######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30606 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # PEAKLIST_VERSION 1.1 # PEAKLIST_DIMENSION 2 # 2019-04-21T18:10:25 yyuan1 # DU=G:/TopSpin, USER=yyuan1@ESC302642, NAME=K2-DL-VEK50RH2-pf1, EXPNO=2, PROCNO=1 # Manually picked peaks # F2# F1# F2[ppm] F1[ppm] Intensity Annotation 0 578.0 426.0 8.4879 122.0585 55236.71 1 503.0 213.0 9.1097 129.5466 61952.77 2 588.0 602.0 8.4050 115.8712 69857.94 3 467.0 526.0 9.4082 118.5430 82561.87 4 599.0 460.0 8.3138 120.8632 87188.63 5 644.0 378.0 7.9407 123.7460 90728.76 6 468.0 541.0 9.3999 118.0156 101067.30 7 681.0 805.0 7.6340 108.7346 102730.92 8 596.0 340.0 8.3387 125.0819 108262.46 9 454.0 363.0 9.5160 124.2733 112293.71 10 560.0 326.0 8.6372 125.5740 116091.29 11 538.0 391.0 8.8196 123.2889 122906.42 12 483.0 458.0 9.2756 120.9335 123989.31 13 593.0 783.0 8.3636 109.5081 131798.80 14 550.0 450.0 8.7201 121.2148 132014.10 15 474.0 557.0 9.3502 117.4532 137526.16 16 498.0 508.0 9.1512 119.1758 148927.70 17 515.0 433.0 9.0102 121.8124 153935.38 18 769.0 937.0 6.9043 104.0941 163470.54 19 672.0 387.0 7.7086 123.4296 164675.28 20 582.0 687.0 8.4548 112.8830 165368.18 21 671.0 743.0 7.7169 110.9143 177243.83 22 801.0 937.0 6.6390 104.0941 178567.09 23 862.0 764.0 6.1333 110.1760 179169.20 24 631.0 944.0 8.0485 103.8481 179426.03 25 540.0 370.0 8.8030 124.0272 181587.38 26 663.0 765.0 7.7832 110.1409 205564.02 27 689.0 377.0 7.5676 123.7811 208393.36 28 636.0 702.0 8.0070 112.3556 208530.59 29 732.0 743.0 7.2111 110.9143 220499.51 30 379.0 217.0 10.1378 129.4060 221498.59 31 696.0 805.0 7.5096 108.7346 223041.11 32 569.0 635.0 8.5625 114.7110 229678.14 33 501.0 879.0 9.1263 106.1331 237433.20 34 500.0 739.0 9.1346 111.0549 255692.60 35 156.0 101.0 11.9867 133.4840 258629.58 36 636.0 474.0 8.0070 120.3710 269659.61 37 433.0 268.0 9.6901 127.6130 281708.70 38 272.0 428.0 11.0250 121.9882 290201.24 39 682.0 509.0 7.6257 119.1406 313327.79 40 540.0 407.0 8.8030 122.7264 315403.92 41 541.0 435.0 8.7947 121.7421 331991.34 42 623.0 586.0 8.1148 116.4337 336858.05 43 561.0 519.0 8.6289 118.7891 337054.64 44 225.0 162.0 11.4146 131.3395 342970.55 45 620.0 748.0 8.1397 110.7385 348789.70 46 735.0 465.0 7.1862 120.6874 365839.59 47 665.0 668.0 7.7666 113.5509 366826.84 48 554.0 193.0 8.6869 130.2497 369100.38 49 509.0 788.0 9.0600 109.3323 377715.93 50 868.0 586.0 6.0835 116.4337 379525.30 51 522.0 654.0 8.9522 114.0431 384893.68 52 468.0 195.0 9.3999 130.1794 395237.55 53 430.0 435.0 9.7150 121.7421 399426.24 54 593.0 383.0 8.3636 123.5702 428877.46 55 689.0 410.0 7.5676 122.6210 438818.52 56 743.0 516.0 7.1199 118.8945 441033.62 57 638.0 832.0 7.9905 107.7854 444494.44 58 431.0 353.0 9.7067 124.6248 451065.97 59 552.0 243.0 8.7035 128.4919 463361.90 60 527.0 523.0 8.9108 118.6484 464302.31 61 682.0 447.0 7.6257 121.3202 471136.36 62 687.0 622.0 7.5842 115.1681 481867.49 63 673.0 689.0 7.7003 112.8127 485948.47 64 657.0 336.0 7.8329 125.2225 487502.85 65 507.0 308.0 9.0766 126.2068 493115.20 66 555.0 253.0 8.6786 128.1404 494429.16 67 631.0 644.0 8.0485 114.3946 496233.44 68 675.0 697.0 7.6837 112.5314 538947.45 69 452.0 382.0 9.5326 123.6053 554202.98 70 756.0 615.0 7.0121 115.4141 564633.05 71 553.0 414.0 8.6952 122.4804 597812.86 72 540.0 675.0 8.8030 113.3048 613625.20 73 657.0 666.0 7.8329 113.6212 613848.62 74 779.0 666.0 6.8214 113.6212 615012.87 75 552.0 304.0 8.7035 126.3474 717353.24 76 753.0 697.0 7.0370 112.5314 730237.52 77 591.0 401.0 8.3801 122.9374 823439.88 78 761.0 619.0 6.9707 115.2735 867448.02 79 615.0 551.0 8.1812 117.6641 873077.47 80 674.0 675.0 7.6920 113.3048 900993.95 81 640.0 620.0 7.9739 115.2384 920033.14 82 768.0 675.0 6.9126 113.3048 1107369.01 83 588.0 410.0 8.4050 122.6210 1291178.23 84 598.0 437.0 8.3221 121.6718 1517819.12 85 582.0 332.0 8.4548 125.3631 1831996.57 86 650.0 241.0 7.8910 128.5622 2143985.11 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 17 ppm . . . 4.7 . . 30606 1 2 . . N 15 N . . 36 ppm . . . 119 . . 30606 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30606 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height ?-? 113.924 8.039 34920712 ?-? 115.623 8.304 27666924 ?-? 116.253 8.135 33233580 ?-? 117.277 7.732 17256388 ?-? 118.051 8.132 14974887 ?-? 118.773 8.441 12896284 ?-? 118.936 8.245 41156504 ?-? 119.003 8.120 50346200 ?-? 119.166 8.099 24203004 ?-? 119.376 8.129 59755844 ?-? 119.548 7.834 66482276 ?-? 119.692 7.916 14023821 ?-? 119.709 8.085 130912456 ?-? 119.989 8.383 14227513 ?-? 120.061 8.372 19955324 ?-? 120.102 8.111 78636904 ?-? 120.302 8.224 21194344 ?-? 120.319 8.065 28932884 ?-? 120.425 7.978 30885612 ?-? 120.429 8.469 50299324 ?-? 120.440 8.129 15298139 ?-? 120.573 8.238 96354472 ?-? 120.652 8.167 52375276 ?-? 120.852 7.973 92920312 ?-? 120.897 8.245 51643076 ?-? 120.946 8.483 11900823 ?-? 121.015 8.203 62290992 ?-? 121.150 8.036 61747156 ?-? 121.300 7.740 16097806 ?-? 121.622 7.991 48335040 ?-? 121.846 8.018 26032690 ?-? 121.966 8.342 88493504 ?-? 122.188 8.073 22450256 ?-? 122.209 8.410 19378780 ?-? 122.288 8.118 55224584 ?-? 122.397 8.317 34151956 ?-? 122.442 7.975 70328040 ?-? 122.492 8.135 113545288 ?-? 122.792 8.561 16927372 ?-? 122.925 7.902 22715656 ?-? 122.991 8.345 75536920 ?-? 123.044 8.087 64647488 ?-? 123.107 8.002 43987892 ?-? 123.277 8.409 13212019 ?-? 123.464 8.346 57713920 ?-? 123.880 8.014 146415376 ?-? 124.496 7.492 136169936 ?-? 124.882 8.514 108230080 ?-? 124.954 8.649 23983948 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 17 ppm . . . 4.7 . . 30606 2 2 . . N 15 N . . 28 ppm . . . 119 . . 30606 2 stop_ save_