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 1vqm_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 0.000 176.064 176.117 -0.089 0.000 1.063 12 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 12 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 13 P HA -0.022 nan 4.420 nan 0.000 0.263 13 P C 0.819 178.024 177.300 -0.159 0.000 1.168 13 P CA 0.592 63.636 63.100 -0.093 0.000 0.759 13 P CB 0.692 32.288 31.700 -0.174 0.000 0.782 14 E N 1.656 121.855 120.200 -0.002 0.000 2.274 14 E HA -0.124 4.226 4.350 0.000 0.000 0.194 14 E C 1.482 178.099 176.600 0.028 0.000 0.996 14 E CA 0.679 57.084 56.400 0.008 0.000 0.840 14 E CB -0.136 29.600 29.700 0.061 0.000 0.772 14 E HN 0.720 nan 8.360 nan 0.000 0.491 15 W N 1.232 122.532 121.300 -0.000 0.000 2.518 15 W HA 0.053 4.713 4.660 -0.000 0.000 0.273 15 W C 1.100 177.619 176.519 -0.000 0.000 1.247 15 W CA 0.260 57.605 57.345 -0.000 0.000 1.288 15 W CB -0.322 29.138 29.460 -0.000 0.000 1.107 15 W HN -0.137 nan 8.180 nan 0.000 0.586 16 K N 0.849 120.632 120.400 -1.028 0.000 2.288 16 K HA -0.079 4.242 4.320 0.000 0.000 0.201 16 K C 2.238 178.605 176.600 -0.388 0.000 1.048 16 K CA 1.243 56.957 56.287 -0.956 0.000 0.956 16 K CB -0.065 31.821 32.500 -1.023 0.000 0.746 16 K HN 0.261 nan 8.250 nan 0.000 0.461 17 Q N 0.535 120.179 119.800 -0.260 0.000 2.123 17 Q HA -0.087 4.253 4.340 0.000 0.000 0.196 17 Q C 1.595 177.554 176.000 -0.069 0.000 0.958 17 Q CA 0.958 56.681 55.803 -0.134 0.000 0.841 17 Q CB 0.186 28.866 28.738 -0.096 0.000 0.915 17 Q HN 0.330 nan 8.270 nan 0.000 0.455 18 E N 0.572 120.755 120.200 -0.029 0.000 2.268 18 E HA -0.200 4.150 4.350 0.000 0.000 0.195 18 E C 1.672 178.288 176.600 0.027 0.000 0.995 18 E CA 0.757 57.168 56.400 0.019 0.000 0.836 18 E CB 0.180 29.919 29.700 0.064 0.000 0.763 18 E HN 0.213 nan 8.360 nan 0.000 0.491 19 E N 0.480 120.692 120.200 0.020 0.000 2.033 19 E HA -0.117 4.233 4.350 0.000 0.000 0.189 19 E C 1.992 178.592 176.600 0.001 0.000 0.979 19 E CA 0.800 57.223 56.400 0.039 0.000 0.802 19 E CB -0.059 29.678 29.700 0.062 0.000 0.763 19 E HN -0.017 nan 8.360 nan 0.000 0.449 20 V N 1.913 121.803 119.914 -0.039 0.000 2.380 20 V HA -0.289 3.831 4.120 0.000 0.000 0.251 20 V C 1.678 177.761 176.094 -0.019 0.000 1.063 20 V CA 2.267 64.545 62.300 -0.037 0.000 1.055 20 V CB -0.584 31.204 31.823 -0.059 0.000 0.657 20 V HN 0.339 nan 8.190 nan 0.000 0.455 21 D N 0.157 120.548 120.400 -0.015 0.000 2.149 21 D HA -0.042 4.598 4.640 0.000 0.000 0.201 21 D C 2.240 178.542 176.300 0.003 0.000 0.972 21 D CA 1.447 55.443 54.000 -0.006 0.000 0.835 21 D CB -0.138 40.659 40.800 -0.005 0.000 0.966 21 D HN 0.470 nan 8.370 nan 0.000 0.476 22 A N 0.912 123.739 122.820 0.011 0.000 1.969 22 A HA -0.102 4.218 4.320 0.000 0.000 0.218 22 A C 2.312 179.906 177.584 0.016 0.000 1.169 22 A CA 0.743 52.791 52.037 0.019 0.000 0.635 22 A CB -0.522 18.497 19.000 0.033 0.000 0.810 22 A HN 0.151 nan 8.150 nan 0.000 0.445 23 I N -0.667 119.911 120.570 0.013 0.000 2.193 23 I HA -0.156 4.014 4.170 0.000 0.000 0.240 23 I C 2.238 178.359 176.117 0.005 0.000 1.084 23 I CA 0.889 62.195 61.300 0.010 0.000 1.365 23 I CB -0.388 37.617 38.000 0.008 0.000 1.064 23 I HN 0.108 nan 8.210 nan 0.000 0.410 24 V N 0.998 120.912 119.914 0.001 0.000 2.568 24 V HA -0.308 3.812 4.120 0.000 0.000 0.253 24 V C 2.430 178.524 176.094 0.001 0.000 1.072 24 V CA 2.036 64.335 62.300 -0.001 0.000 1.084 24 V CB -0.765 31.055 31.823 -0.005 0.000 0.676 24 V HN 0.494 nan 8.190 nan 0.000 0.469 25 E N -0.458 119.744 120.200 0.003 0.000 2.106 25 E HA -0.184 4.166 4.350 0.000 0.000 0.192 25 E C 2.254 178.857 176.600 0.005 0.000 0.984 25 E CA 1.191 57.593 56.400 0.005 0.000 0.806 25 E CB -0.054 29.650 29.700 0.007 0.000 0.750 25 E HN 0.567 nan 8.360 nan 0.000 0.458 26 M N 0.014 119.618 119.600 0.007 0.000 2.160 26 M HA -0.034 4.446 4.480 0.000 0.000 0.264 26 M C 2.252 178.555 176.300 0.005 0.000 1.073 26 M CA 0.955 56.259 55.300 0.007 0.000 1.142 26 M CB -0.057 32.549 32.600 0.009 0.000 1.358 26 M HN 0.156 nan 8.290 nan 0.000 0.422 27 I N 0.071 120.644 120.570 0.004 0.000 2.264 27 I HA -0.287 3.883 4.170 0.000 0.000 0.248 27 I C 2.284 178.402 176.117 0.002 0.000 1.111 27 I CA 1.376 62.678 61.300 0.003 0.000 1.382 27 I CB -0.530 37.471 38.000 0.002 0.000 1.060 27 I HN 0.392 nan 8.210 nan 0.000 0.418 28 E N 0.837 121.038 120.200 0.002 0.000 2.160 28 E HA -0.150 4.200 4.350 0.000 0.000 0.195 28 E C 1.090 177.691 176.600 0.002 0.000 0.991 28 E CA 1.137 57.537 56.400 0.001 0.000 0.810 28 E CB 0.216 29.916 29.700 0.001 0.000 0.742 28 E HN 0.591 nan 8.360 nan 0.000 0.466 64 N N 0.202 118.917 118.700 0.024 0.000 2.094 64 N HA -0.237 4.503 4.740 0.000 0.000 0.191 64 N C 1.523 177.036 175.510 0.006 0.000 1.023 64 N CA 2.169 55.227 53.050 0.014 0.000 0.857 64 N CB -0.011 38.484 38.487 0.013 0.000 1.013 64 N HN 0.664 nan 8.380 nan 0.000 0.426 65 T N 0.100 114.657 114.554 0.004 0.000 2.788 65 T HA -0.064 4.286 4.350 0.000 0.000 0.268 65 T C 1.922 176.610 174.700 -0.020 0.000 1.044 65 T CA 0.774 62.869 62.100 -0.009 0.000 1.139 65 T CB -0.495 68.365 68.868 -0.013 0.000 0.867 65 T HN 0.152 nan 8.240 nan 0.000 0.454 66 L N 0.112 121.324 121.223 -0.019 0.000 2.156 66 L HA 0.147 4.487 4.340 0.000 0.000 0.208 66 L C 2.741 179.601 176.870 -0.016 0.000 1.095 66 L CA 0.757 55.578 54.840 -0.030 0.000 0.770 66 L CB -0.604 41.438 42.059 -0.027 0.000 0.914 66 L HN 0.268 nan 8.230 nan 0.000 0.439 67 L N -0.401 120.820 121.223 -0.003 0.000 2.072 67 L HA -0.150 4.190 4.340 0.000 0.000 0.205 67 L C 2.508 179.374 176.870 -0.005 0.000 1.079 67 L CA 1.219 56.059 54.840 -0.000 0.000 0.752 67 L CB -0.507 41.556 42.059 0.006 0.000 0.906 67 L HN 0.267 nan 8.230 nan 0.000 0.436 68 E N 0.083 120.279 120.200 -0.007 0.000 2.031 68 E HA -0.271 4.079 4.350 0.000 0.000 0.193 68 E C 2.215 178.807 176.600 -0.014 0.000 0.994 68 E CA 1.085 57.480 56.400 -0.009 0.000 0.800 68 E CB -0.116 29.579 29.700 -0.009 0.000 0.752 68 E HN 0.196 nan 8.360 nan 0.000 0.447 69 R N 1.154 121.642 120.500 -0.020 0.000 2.113 69 R HA -0.215 4.125 4.340 0.000 0.000 0.244 69 R C 2.069 178.356 176.300 -0.022 0.000 1.142 69 R CA 1.926 58.010 56.100 -0.026 0.000 0.953 69 R CB -0.757 29.519 30.300 -0.040 0.000 0.860 69 R HN 0.203 nan 8.270 nan 0.000 0.438 70 A N 0.261 123.069 122.820 -0.020 0.000 1.845 70 A HA -0.107 4.213 4.320 0.000 0.000 0.215 70 A C 2.293 179.871 177.584 -0.011 0.000 1.195 70 A CA 1.655 53.683 52.037 -0.015 0.000 0.616 70 A CB -0.804 18.190 19.000 -0.011 0.000 0.832 70 A HN 0.358 nan 8.150 nan 0.000 0.443 71 L N -0.241 120.977 121.223 -0.008 0.000 2.189 71 L HA -0.227 4.113 4.340 0.000 0.000 0.214 71 L C 1.747 178.613 176.870 -0.007 0.000 1.097 71 L CA 1.390 56.226 54.840 -0.006 0.000 0.764 71 L CB -0.678 41.378 42.059 -0.004 0.000 0.900 71 L HN 0.392 nan 8.230 nan 0.000 0.436 72 D N -0.375 120.019 120.400 -0.010 0.000 2.312 72 D HA -0.049 4.591 4.640 0.000 0.000 0.211 72 D C 0.560 176.854 176.300 -0.011 0.000 0.964 72 D CA 0.749 54.743 54.000 -0.010 0.000 0.877 72 D CB 0.144 40.936 40.800 -0.013 0.000 0.924 72 D HN 0.402 nan 8.370 nan 0.000 0.515 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 53.994 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