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 3i56_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.083 176.117 -0.056 0.000 1.063 12 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 12 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 13 P HA 0.242 nan 4.420 nan 0.000 0.271 13 P C 0.724 177.952 177.300 -0.121 0.000 1.216 13 P CA -0.174 62.885 63.100 -0.068 0.000 0.776 13 P CB 1.068 32.695 31.700 -0.123 0.000 0.881 14 E N 1.225 121.435 120.200 0.017 0.000 2.106 14 E HA -0.123 4.227 4.350 0.000 0.000 0.192 14 E C 1.542 178.169 176.600 0.045 0.000 0.984 14 E CA 0.854 57.272 56.400 0.030 0.000 0.806 14 E CB -0.184 29.564 29.700 0.080 0.000 0.750 14 E HN 0.702 nan 8.360 nan 0.000 0.458 15 W N 1.573 122.873 121.300 -0.000 0.000 2.425 15 W HA -0.039 4.621 4.660 -0.000 0.000 0.277 15 W C 1.153 177.672 176.519 -0.000 0.000 1.231 15 W CA 0.470 57.815 57.345 -0.000 0.000 1.248 15 W CB -0.472 28.988 29.460 -0.000 0.000 1.117 15 W HN -0.102 nan 8.180 nan 0.000 0.568 16 K N 0.747 120.684 120.400 -0.771 0.000 2.217 16 K HA -0.095 4.225 4.320 0.000 0.000 0.202 16 K C 2.285 178.699 176.600 -0.310 0.000 1.051 16 K CA 1.413 57.262 56.287 -0.730 0.000 0.952 16 K CB -0.118 31.873 32.500 -0.848 0.000 0.736 16 K HN 0.247 nan 8.250 nan 0.000 0.453 17 Q N 0.391 120.067 119.800 -0.207 0.000 2.163 17 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 17 Q C 1.578 177.545 176.000 -0.055 0.000 0.954 17 Q CA 0.910 56.648 55.803 -0.108 0.000 0.851 17 Q CB 0.226 28.918 28.738 -0.077 0.000 0.928 17 Q HN 0.316 nan 8.270 nan 0.000 0.459 18 E N 0.495 120.682 120.200 -0.022 0.000 2.208 18 E HA -0.190 4.160 4.350 0.000 0.000 0.193 18 E C 1.638 178.255 176.600 0.028 0.000 0.988 18 E CA 0.748 57.162 56.400 0.023 0.000 0.828 18 E CB 0.214 29.955 29.700 0.068 0.000 0.763 18 E HN 0.189 nan 8.360 nan 0.000 0.478 19 E N 0.385 120.596 120.200 0.018 0.000 2.122 19 E HA -0.087 4.263 4.350 0.000 0.000 0.190 19 E C 1.909 178.507 176.600 -0.004 0.000 0.977 19 E CA 0.536 56.954 56.400 0.030 0.000 0.820 19 E CB 0.076 29.807 29.700 0.051 0.000 0.770 19 E HN -0.023 nan 8.360 nan 0.000 0.462 20 V N 1.575 121.466 119.914 -0.038 0.000 2.407 20 V HA -0.217 3.903 4.120 0.000 0.000 0.248 20 V C 1.486 177.568 176.094 -0.019 0.000 1.055 20 V CA 2.108 64.386 62.300 -0.037 0.000 1.049 20 V CB -0.489 31.300 31.823 -0.057 0.000 0.662 20 V HN 0.294 nan 8.190 nan 0.000 0.455 21 D N 0.163 120.554 120.400 -0.014 0.000 2.269 21 D HA -0.033 4.607 4.640 0.000 0.000 0.208 21 D C 2.067 178.369 176.300 0.003 0.000 0.963 21 D CA 1.360 55.356 54.000 -0.005 0.000 0.864 21 D CB 0.058 40.856 40.800 -0.003 0.000 0.936 21 D HN 0.485 nan 8.370 nan 0.000 0.505 22 A N 0.201 123.026 122.820 0.009 0.000 1.984 22 A HA 0.050 4.370 4.320 0.000 0.000 0.214 22 A C 2.211 179.801 177.584 0.011 0.000 1.173 22 A CA 0.212 52.258 52.037 0.015 0.000 0.673 22 A CB -0.210 18.805 19.000 0.026 0.000 0.830 22 A HN 0.126 nan 8.150 nan 0.000 0.453 23 I N -0.468 120.106 120.570 0.008 0.000 2.406 23 I HA -0.120 4.050 4.170 0.000 0.000 0.249 23 I C 2.046 178.164 176.117 0.001 0.000 1.122 23 I CA 0.658 61.961 61.300 0.005 0.000 1.431 23 I CB -0.117 37.884 38.000 0.002 0.000 1.087 23 I HN 0.088 nan 8.210 nan 0.000 0.424 24 V N 0.690 120.603 119.914 -0.002 0.000 2.626 24 V HA -0.233 3.887 4.120 0.000 0.000 0.252 24 V C 2.385 178.479 176.094 -0.000 0.000 1.067 24 V CA 1.647 63.945 62.300 -0.003 0.000 1.081 24 V CB -0.606 31.213 31.823 -0.006 0.000 0.686 24 V HN 0.455 nan 8.190 nan 0.000 0.468 25 E N -0.465 119.736 120.200 0.002 0.000 2.208 25 E HA -0.128 4.222 4.350 0.000 0.000 0.193 25 E C 2.189 178.792 176.600 0.004 0.000 0.988 25 E CA 0.908 57.310 56.400 0.004 0.000 0.828 25 E CB 0.016 29.720 29.700 0.006 0.000 0.763 25 E HN 0.526 nan 8.360 nan 0.000 0.478 26 M N -0.178 119.425 119.600 0.005 0.000 2.476 26 M HA 0.057 4.537 4.480 0.000 0.000 0.262 26 M C 1.818 178.120 176.300 0.004 0.000 1.111 26 M CA 0.475 55.778 55.300 0.005 0.000 1.127 26 M CB 0.353 32.957 32.600 0.007 0.000 1.376 26 M HN 0.132 nan 8.290 nan 0.000 0.465 27 I N -0.353 120.218 120.570 0.002 0.000 2.500 27 I HA -0.189 3.981 4.170 0.000 0.000 0.252 27 I C 1.862 177.979 176.117 0.001 0.000 1.142 27 I CA 1.034 62.334 61.300 0.001 0.000 1.451 27 I CB -0.190 37.810 38.000 -0.000 0.000 1.093 27 I HN 0.281 nan 8.210 nan 0.000 0.430 28 E N 0.575 120.775 120.200 0.001 0.000 2.152 28 E HA -0.075 4.275 4.350 0.000 0.000 0.192 28 E C 1.096 177.697 176.600 0.001 0.000 0.983 28 E CA 0.853 57.253 56.400 0.000 0.000 0.818 28 E CB 0.184 29.884 29.700 0.000 0.000 0.758 28 E HN 0.491 nan 8.360 nan 0.000 0.467 64 N N -0.277 118.433 118.700 0.016 0.000 2.309 64 N HA -0.161 4.579 4.740 0.000 0.000 0.182 64 N C 1.207 176.716 175.510 -0.001 0.000 1.018 64 N CA 1.727 54.781 53.050 0.008 0.000 0.876 64 N CB 0.100 38.592 38.487 0.008 0.000 0.972 64 N HN 0.602 nan 8.380 nan 0.000 0.434 65 T N -0.375 114.176 114.554 -0.005 0.000 2.904 65 T HA 0.031 4.381 4.350 0.000 0.000 0.267 65 T C 1.858 176.541 174.700 -0.030 0.000 1.059 65 T CA 0.534 62.623 62.100 -0.018 0.000 1.137 65 T CB -0.332 68.522 68.868 -0.022 0.000 0.879 65 T HN 0.124 nan 8.240 nan 0.000 0.467 66 L N 0.114 121.318 121.223 -0.032 0.000 2.313 66 L HA 0.207 4.547 4.340 0.000 0.000 0.214 66 L C 2.471 179.326 176.870 -0.026 0.000 1.119 66 L CA 0.536 55.350 54.840 -0.043 0.000 0.809 66 L CB -0.513 41.516 42.059 -0.050 0.000 0.933 66 L HN 0.255 nan 8.230 nan 0.000 0.449 67 L N -0.687 120.528 121.223 -0.013 0.000 2.095 67 L HA -0.097 4.243 4.340 0.000 0.000 0.204 67 L C 2.377 179.240 176.870 -0.011 0.000 1.080 67 L CA 0.971 55.806 54.840 -0.008 0.000 0.759 67 L CB -0.414 41.644 42.059 -0.001 0.000 0.914 67 L HN 0.212 nan 8.230 nan 0.000 0.439 68 E N 0.208 120.401 120.200 -0.012 0.000 2.118 68 E HA -0.268 4.082 4.350 0.000 0.000 0.195 68 E C 2.263 178.852 176.600 -0.017 0.000 0.992 68 E CA 1.152 57.545 56.400 -0.013 0.000 0.804 68 E CB -0.001 29.692 29.700 -0.013 0.000 0.741 68 E HN 0.244 nan 8.360 nan 0.000 0.458 69 R N 0.434 120.920 120.500 -0.024 0.000 2.075 69 R HA -0.053 4.287 4.340 0.000 0.000 0.232 69 R C 2.075 178.360 176.300 -0.025 0.000 1.126 69 R CA 1.287 57.370 56.100 -0.029 0.000 0.963 69 R CB -0.154 30.121 30.300 -0.042 0.000 0.858 69 R HN 0.123 nan 8.270 nan 0.000 0.435 70 A N 0.072 122.879 122.820 -0.022 0.000 2.066 70 A HA -0.015 4.305 4.320 0.000 0.000 0.218 70 A C 1.994 179.571 177.584 -0.012 0.000 1.157 70 A CA 0.820 52.846 52.037 -0.017 0.000 0.670 70 A CB -0.320 18.672 19.000 -0.014 0.000 0.804 70 A HN 0.316 nan 8.150 nan 0.000 0.453 71 L N -0.715 120.501 121.223 -0.011 0.000 2.131 71 L HA -0.102 4.238 4.340 0.000 0.000 0.206 71 L C 1.689 178.554 176.870 -0.009 0.000 1.087 71 L CA 1.014 55.849 54.840 -0.008 0.000 0.767 71 L CB -0.491 41.564 42.059 -0.007 0.000 0.917 71 L HN 0.267 nan 8.230 nan 0.000 0.441 72 D N 0.043 120.436 120.400 -0.011 0.000 2.263 72 D HA -0.083 4.557 4.640 0.000 0.000 0.208 72 D C 0.430 176.724 176.300 -0.011 0.000 0.971 72 D CA 0.890 54.883 54.000 -0.011 0.000 0.867 72 D CB -0.059 40.733 40.800 -0.013 0.000 0.929 72 D HN 0.375 nan 8.370 nan 0.000 0.492 73 D N 0.000 120.393 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000