REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rkz_1_Q DATA FIRST_RESID 529 DATA SEQUENCE ETLTGQYDKN LVTTVEEEYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 529 E HA 0.000 nan 4.350 nan 0.000 0.291 529 E C 0.000 176.598 176.600 -0.004 0.000 1.382 529 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 529 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 530 T N 3.763 118.314 114.554 -0.004 0.000 2.794 530 T HA 0.592 4.942 4.350 -0.001 0.000 0.296 530 T C 0.236 174.932 174.700 -0.006 0.000 0.949 530 T CA -0.248 61.848 62.100 -0.006 0.000 1.101 530 T CB 0.073 68.937 68.868 -0.006 0.000 0.905 530 T HN 0.126 nan 8.240 nan 0.000 0.516 531 L N 1.704 122.923 121.223 -0.007 0.000 2.333 531 L HA 0.952 5.291 4.340 -0.001 0.000 0.269 531 L C -0.030 176.833 176.870 -0.012 0.000 1.010 531 L CA -1.086 53.750 54.840 -0.008 0.000 0.818 531 L CB 1.827 43.882 42.059 -0.006 0.000 1.306 531 L HN 0.632 nan 8.230 nan 0.000 0.430 532 T N -1.503 113.044 114.554 -0.012 0.000 2.933 532 T HA 0.863 5.213 4.350 -0.001 0.000 0.305 532 T C -0.257 174.433 174.700 -0.018 0.000 1.092 532 T CA -0.225 61.864 62.100 -0.018 0.000 1.008 532 T CB 2.091 70.948 68.868 -0.018 0.000 1.102 532 T HN 1.178 nan 8.240 nan 0.000 0.469 533 G N 1.038 109.822 108.800 -0.027 0.000 2.634 533 G HA2 0.750 4.709 3.960 -0.001 0.000 0.309 533 G HA3 0.750 4.709 3.960 -0.001 0.000 0.309 533 G C -1.852 173.018 174.900 -0.049 0.000 1.299 533 G CA -0.789 44.296 45.100 -0.024 0.000 0.798 533 G HN 1.100 nan 8.290 nan 0.000 0.490 534 Q N -1.819 117.956 119.800 -0.042 0.000 2.832 534 Q HA 0.439 4.779 4.340 -0.001 0.000 0.331 534 Q C -1.468 174.528 176.000 -0.006 0.000 0.833 534 Q CA -1.070 54.678 55.803 -0.092 0.000 0.794 534 Q CB 0.996 29.693 28.738 -0.069 0.000 1.387 534 Q HN 0.412 nan 8.270 nan 0.000 0.508 535 Y N 2.061 122.362 120.300 0.001 0.000 2.712 535 Y HA -0.023 4.526 4.550 -0.001 0.000 0.333 535 Y C 0.734 176.635 175.900 0.001 0.000 1.225 535 Y CA 0.403 58.504 58.100 0.001 0.000 1.499 535 Y CB -0.016 38.444 38.460 0.001 0.000 1.288 535 Y HN 0.590 nan 8.280 nan 0.000 0.575 536 D N 3.556 124.061 120.400 0.173 0.000 3.139 536 D HA -0.204 4.435 4.640 -0.001 0.000 0.212 536 D C 1.222 177.567 176.300 0.075 0.000 1.084 536 D CA 0.582 54.634 54.000 0.087 0.000 0.777 536 D CB 0.559 41.387 40.800 0.048 0.000 1.156 536 D HN 0.793 nan 8.370 nan 0.000 0.537 537 K N 3.311 123.744 120.400 0.054 0.000 2.228 537 K HA -0.236 4.083 4.320 -0.001 0.000 0.205 537 K C 0.631 177.243 176.600 0.021 0.000 1.045 537 K CA 1.392 57.702 56.287 0.039 0.000 0.931 537 K CB 0.040 32.556 32.500 0.027 0.000 0.727 537 K HN 0.199 nan 8.250 nan 0.000 0.458 538 N N 0.416 119.123 118.700 0.010 0.000 2.238 538 N HA 0.101 4.841 4.740 -0.001 0.000 0.222 538 N C -0.967 174.530 175.510 -0.022 0.000 1.133 538 N CA -0.189 52.858 53.050 -0.004 0.000 0.854 538 N CB 0.421 38.906 38.487 -0.004 0.000 1.041 538 N HN 0.160 nan 8.380 nan 0.000 0.510 539 L N 1.310 122.512 121.223 -0.035 0.000 2.276 539 L HA 0.309 4.649 4.340 -0.001 0.000 0.286 539 L C -0.194 176.615 176.870 -0.102 0.000 1.061 539 L CA -0.497 54.291 54.840 -0.088 0.000 0.807 539 L CB 1.150 43.118 42.059 -0.152 0.000 1.177 539 L HN -0.205 nan 8.230 nan 0.000 0.429 540 V N 4.792 124.647 119.914 -0.097 0.000 2.493 540 V HA 0.054 4.174 4.120 -0.001 0.000 0.292 540 V C 1.321 177.336 176.094 -0.132 0.000 1.016 540 V CA 0.965 63.213 62.300 -0.087 0.000 1.097 540 V CB 0.432 32.216 31.823 -0.066 0.000 0.947 540 V HN 1.029 nan 8.190 nan 0.000 0.479 541 T N 0.082 114.578 114.554 -0.096 0.000 2.971 541 T HA 0.163 4.512 4.350 -0.001 0.000 0.252 541 T C 0.580 175.259 174.700 -0.037 0.000 1.022 541 T CA 0.134 62.178 62.100 -0.094 0.000 0.980 541 T CB 0.443 69.299 68.868 -0.020 0.000 1.044 541 T HN 0.580 nan 8.240 nan 0.000 0.501 542 T N 1.431 115.970 114.554 -0.025 0.000 3.071 542 T HA 0.655 5.005 4.350 -0.001 0.000 0.311 542 T C -1.511 173.182 174.700 -0.013 0.000 1.042 542 T CA -0.581 61.513 62.100 -0.009 0.000 1.028 542 T CB 2.359 71.229 68.868 0.005 0.000 1.068 542 T HN 0.198 nan 8.240 nan 0.000 0.451 543 V N 2.231 122.140 119.914 -0.009 0.000 2.960 543 V HA 0.879 4.998 4.120 -0.001 0.000 0.315 543 V C -1.380 174.715 176.094 0.002 0.000 1.087 543 V CA -0.796 61.499 62.300 -0.009 0.000 0.982 543 V CB 2.240 34.054 31.823 -0.015 0.000 1.039 543 V HN 0.937 nan 8.190 nan 0.000 0.437 544 E N 2.389 122.589 120.200 -0.001 0.000 2.246 544 E HA 0.528 4.877 4.350 -0.001 0.000 0.266 544 E C -1.292 175.307 176.600 -0.003 0.000 0.880 544 E CA -0.411 55.995 56.400 0.009 0.000 0.762 544 E CB 1.774 31.479 29.700 0.008 0.000 1.180 544 E HN 0.792 nan 8.360 nan 0.000 0.416 545 E N 3.097 123.308 120.200 0.018 0.000 2.187 545 E HA 0.317 4.667 4.350 -0.001 0.000 0.268 545 E C -0.918 175.680 176.600 -0.004 0.000 0.896 545 E CA -0.742 55.633 56.400 -0.041 0.000 0.766 545 E CB 2.033 31.696 29.700 -0.061 0.000 1.142 545 E HN 0.406 nan 8.360 nan 0.000 0.408 546 E N 1.885 122.032 120.200 -0.089 0.000 2.191 546 E HA 0.247 4.596 4.350 -0.001 0.000 0.278 546 E C -1.094 175.415 176.600 -0.152 0.000 0.972 546 E CA -0.617 55.773 56.400 -0.016 0.000 0.804 546 E CB 1.226 30.922 29.700 -0.006 0.000 1.110 546 E HN 0.446 nan 8.360 nan 0.000 0.394 547 Y N 1.776 122.074 120.300 -0.003 0.000 2.717 547 Y HA 0.224 4.774 4.550 0.000 0.000 0.329 547 Y C -0.277 175.622 175.900 -0.002 0.000 1.017 547 Y CA -0.654 57.445 58.100 -0.002 0.000 1.275 547 Y CB 0.649 39.108 38.460 -0.002 0.000 1.109 547 Y HN 0.482 nan 8.280 nan 0.000 0.511 548 D N 0.000 120.442 120.400 0.070 0.000 0.000 548 D HA 0.000 4.639 4.640 -0.001 0.000 0.000 548 D CA 0.000 54.030 54.000 0.051 0.000 0.000 548 D CB 0.000 40.813 40.800 0.022 0.000 0.000 548 D HN 0.000 nan 8.370 nan 0.000 0.000