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 1are_1_A DATA FIRST_RESID 102 DATA SEQUENCE RSFVCEVCTR AFARQEALKR HYRSHTNEK 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 102 R HA 0.000 4.288 4.340 -0.087 0.000 0.208 102 R C 0.000 176.173 176.300 -0.211 0.000 0.893 102 R CA 0.000 56.027 56.100 -0.122 0.000 0.921 102 R CB 0.000 30.229 30.300 -0.119 0.000 0.687 103 S N -0.661 114.872 115.700 -0.279 0.000 2.633 103 S HA 0.214 4.245 4.470 -0.733 0.000 0.271 103 S C -1.401 173.001 174.600 -0.330 0.000 1.112 103 S CA -0.313 57.630 58.200 -0.428 0.000 0.828 103 S CB 1.095 64.170 63.200 -0.209 0.000 1.086 103 S HN 0.151 8.338 8.310 -0.205 0.000 0.461 104 F N 2.730 122.723 119.950 0.071 0.000 2.499 104 F HA 0.172 4.769 4.527 0.116 0.000 0.353 104 F C -1.483 174.394 175.800 0.128 0.000 1.196 104 F CA -1.198 56.872 58.000 0.116 0.000 1.244 104 F CB -0.934 38.152 39.000 0.144 0.000 1.577 104 F HN 0.580 8.643 8.300 -0.395 0.000 0.614 105 V N 1.541 121.585 119.914 0.218 0.000 2.667 105 V HA 0.265 4.564 4.120 0.102 -0.118 0.308 105 V C -1.038 175.159 176.094 0.171 0.000 1.048 105 V CA -2.620 59.760 62.300 0.133 0.000 0.928 105 V CB 3.064 34.915 31.823 0.046 0.000 1.004 105 V HN -0.223 8.076 8.190 0.183 0.000 0.444 106 C N 7.448 126.811 119.300 0.105 0.000 2.349 106 C HA 0.060 4.586 4.460 0.109 0.000 0.348 106 C C 0.990 175.988 174.990 0.013 0.000 1.223 106 C CA -0.643 58.413 59.018 0.063 0.000 1.746 106 C CB -0.087 27.704 27.740 0.085 0.000 2.360 106 C HN 0.301 8.343 8.230 0.030 0.206 0.533 107 E N 7.684 127.915 120.200 0.053 0.000 2.204 107 E HA -0.278 4.098 4.350 0.044 0.000 0.195 107 E C 0.480 177.057 176.600 -0.039 0.000 0.990 107 E CA 2.672 59.104 56.400 0.053 0.000 0.821 107 E CB -0.328 29.458 29.700 0.144 0.000 0.750 107 E HN 0.679 9.134 8.360 0.159 0.000 0.477 108 V N -0.683 119.121 119.914 -0.182 0.000 2.223 108 V HA -0.360 3.621 4.120 -0.232 0.000 0.244 108 V C 1.508 177.453 176.094 -0.248 0.000 1.045 108 V CA 3.490 65.577 62.300 -0.356 0.000 1.000 108 V CB 0.065 31.324 31.823 -0.939 0.000 0.635 108 V HN -0.146 7.842 8.190 -0.295 0.025 0.445 109 C N -5.014 114.209 119.300 -0.128 0.000 2.480 109 C HA 0.199 4.642 4.460 -0.028 0.000 0.304 109 C C 0.608 175.601 174.990 0.006 0.000 1.399 109 C CA 0.474 59.498 59.018 0.010 0.000 1.900 109 C CB 2.122 29.977 27.740 0.192 0.000 2.194 109 C HN -0.071 8.133 8.230 -0.042 0.000 0.550 110 T N -1.577 112.983 114.554 0.009 0.000 5.256 110 T HA -0.256 4.189 4.350 -0.013 -0.103 0.266 110 T C -0.826 173.821 174.700 -0.089 0.000 2.221 110 T CA 0.498 62.582 62.100 -0.027 0.000 3.806 110 T CB -0.511 68.341 68.868 -0.028 0.000 0.122 110 T HN -0.173 8.096 8.240 0.050 0.000 0.288 111 R N 2.540 122.954 120.500 -0.143 0.000 2.501 111 R HA -0.201 3.931 4.340 -0.346 0.000 0.319 111 R C -0.822 175.175 176.300 -0.506 0.000 0.913 111 R CA 1.354 57.212 56.100 -0.403 0.000 1.104 111 R CB 0.450 30.376 30.300 -0.622 0.000 0.901 111 R HN -0.232 8.009 8.270 -0.048 0.000 0.407 112 A N 4.920 127.432 122.820 -0.513 0.000 2.304 112 A HA 0.649 5.085 4.320 -0.104 -0.178 0.301 112 A C -0.742 176.476 177.584 -0.610 0.000 1.132 112 A CA -0.863 50.976 52.037 -0.330 0.000 0.819 112 A CB 2.135 21.043 19.000 -0.155 0.000 1.094 112 A HN 0.331 8.212 8.150 -0.449 0.000 0.492 113 F N 0.884 120.875 119.950 0.068 0.000 2.578 113 F HA 0.216 4.761 4.527 0.030 0.000 0.311 113 F C -0.467 175.447 175.800 0.191 0.000 1.094 113 F CA -0.716 57.327 58.000 0.072 0.000 0.923 113 F CB 3.383 42.396 39.000 0.022 0.000 1.230 113 F HN 0.390 8.871 8.300 0.302 0.000 0.450 114 A N 0.954 123.953 122.820 0.298 0.000 1.929 114 A HA -0.128 4.399 4.320 0.344 0.000 0.216 114 A C -0.285 177.432 177.584 0.223 0.000 1.176 114 A CA 1.957 54.159 52.037 0.275 0.000 0.628 114 A CB 0.148 19.242 19.000 0.157 0.000 0.816 114 A HN 0.413 8.709 8.150 0.244 0.000 0.444 115 R N -1.756 118.795 120.500 0.085 0.000 2.295 115 R HA 0.148 4.389 4.340 -0.166 0.000 0.324 115 R C 0.764 176.871 176.300 -0.320 0.000 0.968 115 R CA -1.921 54.105 56.100 -0.123 0.000 0.837 115 R CB -0.495 29.769 30.300 -0.061 0.000 1.133 115 R HN -0.112 8.252 8.270 0.157 0.000 0.450 116 Q N 5.856 125.219 119.800 -0.727 0.000 2.062 116 Q HA -0.485 3.365 4.340 -0.817 0.000 0.209 116 Q C 1.963 177.767 176.000 -0.326 0.000 0.996 116 Q CA 4.255 59.629 55.803 -0.716 0.000 0.859 116 Q CB -0.166 28.137 28.738 -0.726 0.000 0.920 116 Q HN 0.717 8.459 8.270 -0.880 0.000 0.415 117 E N -0.729 119.319 120.200 -0.254 0.000 2.147 117 E HA -0.309 3.950 4.350 -0.151 0.000 0.199 117 E C 1.315 177.786 176.600 -0.216 0.000 1.005 117 E CA 2.790 59.083 56.400 -0.178 0.000 0.810 117 E CB -0.578 29.044 29.700 -0.130 0.000 0.736 117 E HN 0.434 8.640 8.360 -0.256 0.000 0.460 118 A N -1.956 120.707 122.820 -0.261 0.000 2.015 118 A HA -0.181 3.948 4.320 -0.318 0.000 0.219 118 A C 2.116 179.142 177.584 -0.931 0.000 1.163 118 A CA 2.500 54.284 52.037 -0.421 0.000 0.646 118 A CB -0.630 18.253 19.000 -0.194 0.000 0.806 118 A HN 0.187 8.066 8.150 -0.218 0.140 0.448 119 L N -0.426 120.425 121.223 -0.620 0.000 2.022 119 L HA -0.235 3.482 4.340 -1.038 0.000 0.204 119 L C 1.283 178.094 176.870 -0.099 0.000 1.076 119 L CA 2.649 57.226 54.840 -0.438 0.000 0.749 119 L CB -0.437 41.656 42.059 0.058 0.000 0.903 119 L HN 0.159 7.997 8.230 -0.357 0.178 0.439 120 K N -0.952 119.433 120.400 -0.026 0.000 2.077 120 K HA -0.513 3.894 4.320 0.145 0.000 0.213 120 K C 2.545 179.155 176.600 0.016 0.000 1.051 120 K CA 3.753 60.063 56.287 0.037 0.000 0.929 120 K CB -0.346 32.134 32.500 -0.033 0.000 0.715 120 K HN -0.318 7.887 8.250 -0.074 0.000 0.451 121 R N -4.272 116.176 120.500 -0.086 0.000 2.120 121 R HA -0.317 3.988 4.340 -0.058 0.000 0.234 121 R C 1.751 178.000 176.300 -0.085 0.000 1.123 121 R CA 2.830 58.876 56.100 -0.091 0.000 0.975 121 R CB -0.107 30.117 30.300 -0.127 0.000 0.866 121 R HN -0.329 7.863 8.270 -0.144 -0.008 0.446 122 H N -0.673 118.248 119.070 -0.248 0.000 2.299 122 H HA -0.224 4.219 4.556 -0.188 0.000 0.302 122 H C 2.086 177.357 175.328 -0.095 0.000 1.078 122 H CA 3.433 59.351 56.048 -0.217 0.000 1.323 122 H CB 0.284 29.837 29.762 -0.347 0.000 1.381 122 H HN 0.102 8.116 8.280 -0.182 0.157 0.498 123 Y N 0.787 121.069 120.300 -0.030 0.000 2.283 123 Y HA -0.303 4.357 4.550 0.183 0.000 0.285 123 Y C 2.526 178.383 175.900 -0.073 0.000 1.176 123 Y CA 3.638 61.759 58.100 0.036 0.000 1.229 123 Y CB -0.532 37.992 38.460 0.107 0.000 0.975 123 Y HN 0.493 8.971 8.280 0.331 0.000 0.537 124 R N -0.720 119.807 120.500 0.046 0.000 2.152 124 R HA -0.271 4.098 4.340 0.049 0.000 0.232 124 R C 1.746 177.997 176.300 -0.081 0.000 1.117 124 R CA 1.087 57.185 56.100 -0.004 0.000 0.981 124 R CB -0.961 29.322 30.300 -0.029 0.000 0.870 124 R HN -0.523 7.610 8.270 0.027 0.154 0.451 125 S N -3.484 112.071 115.700 -0.241 0.000 2.453 125 S HA -0.144 4.347 4.470 -0.175 -0.126 0.231 125 S C 1.069 175.505 174.600 -0.275 0.000 1.005 125 S CA 2.765 60.782 58.200 -0.305 0.000 0.949 125 S CB -0.005 62.914 63.200 -0.468 0.000 0.774 125 S HN 0.468 8.409 8.310 -0.343 0.162 0.510 126 H N 0.570 119.564 119.070 -0.126 0.000 2.547 126 H HA 0.121 4.631 4.556 -0.076 0.000 0.266 126 H C 0.242 175.573 175.328 0.005 0.000 0.988 126 H CA 1.409 57.420 56.048 -0.062 0.000 1.147 126 H CB 0.228 29.951 29.762 -0.064 0.000 1.365 126 H HN -0.228 7.751 8.280 -0.225 0.167 0.589 127 T N -3.607 110.997 114.554 0.083 0.000 3.413 127 T HA 0.044 4.438 4.350 0.072 0.000 0.187 127 T C -0.175 174.538 174.700 0.023 0.000 0.961 127 T CA 0.418 62.556 62.100 0.063 0.000 1.085 127 T CB 2.091 71.002 68.868 0.071 0.000 1.345 127 T HN -0.275 7.775 8.240 0.021 0.203 0.326 128 N N 2.235 120.938 118.700 0.005 0.000 2.664 128 N HA 0.117 4.852 4.740 -0.008 0.000 0.268 128 N C -2.215 173.283 175.510 -0.020 0.000 1.222 128 N CA 0.890 53.936 53.050 -0.007 0.000 0.805 128 N CB 1.468 39.954 38.487 -0.001 0.000 1.399 128 N HN -0.302 8.082 8.380 0.006 0.000 0.547 129 E N 3.561 123.740 120.200 -0.035 0.000 2.665 129 E HA -0.037 4.295 4.350 -0.031 0.000 0.396 129 E C -0.800 175.771 176.600 -0.048 0.000 1.050 129 E CA 0.213 56.587 56.400 -0.042 0.000 0.731 129 E CB 0.941 30.608 29.700 -0.054 0.000 1.568 129 E HN 0.017 8.354 8.360 -0.038 0.000 0.385 130 K N 0.000 120.380 120.400 -0.033 0.000 0.000 130 K HA 0.000 4.302 4.320 -0.030 0.000 0.000 130 K CA 0.000 56.270 56.287 -0.028 0.000 0.000 130 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 130 K HN 0.000 8.235 8.250 -0.025 0.000 0.000