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 2nvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE EFCLNCVSHT ASYLRLWALS LAHAQ 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 1 E HA 0.000 4.364 4.350 0.024 0.000 0.291 1 E C 0.000 176.650 176.600 0.084 0.000 1.382 1 E CA 0.000 56.415 56.400 0.025 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 F N 4.291 124.212 119.950 -0.048 0.000 2.500 2 F HA 0.197 4.700 4.527 -0.040 0.000 0.285 2 F C -0.096 175.671 175.800 -0.054 0.000 1.088 2 F CA 0.807 58.780 58.000 -0.044 0.000 1.432 2 F CB 1.401 40.380 39.000 -0.035 0.000 1.131 2 F HN 0.369 8.790 8.300 0.202 0.000 0.582 3 C N -1.004 118.275 119.300 -0.034 0.000 3.115 3 C HA 0.283 4.599 4.460 -0.240 0.000 0.277 3 C C 0.267 175.190 174.990 -0.111 0.000 1.460 3 C CA -1.175 57.768 59.018 -0.124 0.000 1.789 3 C CB -0.005 27.705 27.740 -0.051 0.000 2.674 3 C HN -0.032 8.239 8.230 0.068 0.000 0.582 4 L N -2.711 118.443 121.223 -0.114 0.000 5.144 4 L HA -0.471 3.783 4.340 -0.143 0.000 0.440 4 L C -0.579 176.151 176.870 -0.234 0.000 1.049 4 L CA 1.594 56.348 54.840 -0.142 0.000 1.070 4 L CB -1.541 40.455 42.059 -0.105 0.000 1.866 4 L HN 0.086 8.191 8.230 -0.100 0.065 0.743 5 N N -3.600 114.998 118.700 -0.171 0.000 2.406 5 N HA 0.082 4.560 4.740 -0.437 0.000 0.271 5 N C 1.309 176.774 175.510 -0.075 0.000 0.917 5 N CA 1.153 54.105 53.050 -0.163 0.000 0.905 5 N CB 0.352 38.848 38.487 0.015 0.000 1.767 5 N HN -0.393 7.794 8.380 -0.110 0.127 0.863 6 C N -0.760 118.500 119.300 -0.067 0.000 2.398 6 C HA -0.046 4.329 4.460 -0.141 0.000 0.279 6 C C 0.738 175.735 174.990 0.011 0.000 1.250 6 C CA 1.941 60.894 59.018 -0.108 0.000 1.786 6 C CB -1.857 25.759 27.740 -0.206 0.000 2.018 6 C HN 0.265 8.453 8.230 -0.071 0.000 0.494 7 V N -1.930 118.006 119.914 0.036 0.000 2.690 7 V HA -0.083 4.118 4.120 0.134 0.000 0.240 7 V C 1.522 177.622 176.094 0.010 0.000 1.078 7 V CA 2.700 65.043 62.300 0.072 0.000 1.102 7 V CB 0.750 32.623 31.823 0.083 0.000 0.800 7 V HN -0.490 7.663 8.190 -0.003 0.035 0.479 8 S N -1.090 114.558 115.700 -0.088 0.000 2.355 8 S HA -0.253 4.168 4.470 -0.082 0.000 0.222 8 S C 1.240 175.783 174.600 -0.094 0.000 1.031 8 S CA 3.600 61.699 58.200 -0.169 0.000 0.993 8 S CB -0.219 62.744 63.200 -0.394 0.000 0.859 8 S HN 0.031 8.273 8.310 -0.114 0.000 0.453 9 H N -1.431 117.652 119.070 0.021 0.000 2.604 9 H HA 0.190 4.757 4.556 0.018 0.000 0.273 9 H C 1.346 176.688 175.328 0.025 0.000 0.971 9 H CA 1.214 57.272 56.048 0.017 0.000 1.249 9 H CB 1.574 31.339 29.762 0.006 0.000 1.449 9 H HN 0.038 8.104 8.280 -0.138 0.131 0.512 10 T N -0.689 113.945 114.554 0.132 0.000 2.896 10 T HA -0.126 4.285 4.350 0.101 0.000 0.263 10 T C 0.339 175.105 174.700 0.111 0.000 1.050 10 T CA 2.587 64.750 62.100 0.106 0.000 1.140 10 T CB 0.988 69.903 68.868 0.078 0.000 0.877 10 T HN -0.160 8.135 8.240 0.092 0.000 0.457 11 A N 0.700 123.584 122.820 0.106 0.000 1.467 11 A HA -0.485 3.987 4.320 0.079 -0.105 0.224 11 A C 1.904 179.552 177.584 0.106 0.000 0.387 11 A CA 2.561 54.653 52.037 0.092 0.000 1.098 11 A CB -2.860 16.186 19.000 0.076 0.000 1.464 11 A HN -0.302 7.906 8.150 0.097 0.000 0.719 12 S N 0.872 116.642 115.700 0.117 0.000 2.374 12 S HA -0.344 4.180 4.470 0.089 0.000 0.227 12 S C 1.106 175.801 174.600 0.160 0.000 1.037 12 S CA 3.356 61.629 58.200 0.120 0.000 1.024 12 S CB -0.159 63.114 63.200 0.120 0.000 0.861 12 S HN 0.139 8.426 8.310 0.112 0.091 0.456 13 Y N 0.034 120.373 120.300 0.065 0.000 2.483 13 Y HA -0.235 4.402 4.550 0.145 0.000 0.291 13 Y C 0.580 176.500 175.900 0.033 0.000 1.143 13 Y CA 2.499 60.641 58.100 0.069 0.000 1.289 13 Y CB 0.068 38.535 38.460 0.012 0.000 0.983 13 Y HN 0.063 8.500 8.280 0.286 0.015 0.556 14 L N -2.102 119.153 121.223 0.053 0.000 2.416 14 L HA 0.012 4.264 4.340 -0.148 0.000 0.216 14 L C 0.657 177.524 176.870 -0.005 0.000 1.098 14 L CA 1.324 56.147 54.840 -0.029 0.000 0.840 14 L CB 0.704 42.779 42.059 0.027 0.000 0.981 14 L HN -0.404 7.728 8.230 0.127 0.174 0.462 15 R N -1.305 119.217 120.500 0.037 0.000 2.167 15 R HA 0.068 4.427 4.340 0.031 0.000 0.195 15 R C 1.934 178.265 176.300 0.051 0.000 1.027 15 R CA 1.665 57.789 56.100 0.040 0.000 1.114 15 R CB 1.511 31.833 30.300 0.036 0.000 1.075 15 R HN -0.275 7.863 8.270 0.055 0.165 0.538 16 L N 0.825 122.086 121.223 0.063 0.000 2.465 16 L HA -0.170 4.179 4.340 0.015 0.000 0.224 16 L C 1.200 178.098 176.870 0.046 0.000 1.145 16 L CA 1.914 56.780 54.840 0.044 0.000 0.834 16 L CB -0.041 42.048 42.059 0.051 0.000 0.944 16 L HN 0.398 8.565 8.230 0.074 0.107 0.451 17 W N -1.018 120.195 121.300 -0.145 0.000 2.961 17 W HA -0.197 4.365 4.660 -0.163 0.000 0.240 17 W C -0.817 175.623 176.519 -0.132 0.000 1.305 17 W CA 1.564 58.797 57.345 -0.186 0.000 1.465 17 W CB -0.550 28.708 29.460 -0.337 0.000 1.135 17 W HN -0.247 7.991 8.180 0.182 0.051 0.688 18 A N -1.522 121.313 122.820 0.026 0.000 2.390 18 A HA 0.179 4.485 4.320 -0.024 0.000 0.232 18 A C -0.534 177.014 177.584 -0.060 0.000 1.233 18 A CA 0.547 52.576 52.037 -0.013 0.000 0.907 18 A CB 0.596 19.610 19.000 0.023 0.000 0.967 18 A HN -0.362 7.618 8.150 0.045 0.197 0.512 19 L N -7.842 113.331 121.223 -0.083 0.000 3.443 19 L HA 0.383 4.671 4.340 -0.086 0.000 0.339 19 L C -1.179 175.621 176.870 -0.115 0.000 1.326 19 L CA -0.461 54.328 54.840 -0.085 0.000 0.920 19 L CB 0.016 42.042 42.059 -0.054 0.000 1.364 19 L HN -0.652 7.364 8.230 -0.086 0.163 0.612 20 S N 0.164 115.761 115.700 -0.171 0.000 2.475 20 S HA 0.055 4.429 4.470 -0.160 0.000 0.281 20 S C 0.542 175.035 174.600 -0.178 0.000 1.198 20 S CA -0.208 57.877 58.200 -0.192 0.000 1.063 20 S CB 0.385 63.426 63.200 -0.265 0.000 0.972 20 S HN -0.493 7.690 8.310 -0.212 0.000 0.486 21 L N 7.787 128.926 121.223 -0.140 0.000 2.200 21 L HA 0.063 4.341 4.340 -0.102 0.000 0.200 21 L C 0.565 177.392 176.870 -0.072 0.000 1.072 21 L CA 1.245 56.025 54.840 -0.099 0.000 0.787 21 L CB 0.452 42.467 42.059 -0.073 0.000 0.957 21 L HN 0.548 8.688 8.230 -0.151 0.000 0.459 22 A N -2.562 120.233 122.820 -0.041 0.000 1.827 22 A HA 0.118 4.437 4.320 -0.003 0.000 0.196 22 A C -1.204 176.453 177.584 0.122 0.000 1.833 22 A CA 0.464 52.531 52.037 0.050 0.000 1.363 22 A CB 0.614 19.700 19.000 0.143 0.000 1.439 22 A HN 0.106 8.203 8.150 -0.088 0.000 0.391 23 H N -2.408 116.632 119.070 -0.050 0.000 3.179 23 H HA 0.207 4.747 4.556 -0.027 0.000 0.331 23 H C -0.674 174.646 175.328 -0.014 0.000 1.013 23 H CA -0.719 55.314 56.048 -0.025 0.000 1.430 23 H CB 0.520 30.277 29.762 -0.008 0.000 1.895 23 H HN -0.688 7.517 8.280 -0.125 0.000 0.468 24 A N 4.408 127.211 122.820 -0.027 0.000 1.908 24 A HA -0.194 4.071 4.320 -0.093 0.000 0.218 24 A C -0.276 177.303 177.584 -0.007 0.000 1.181 24 A CA 1.763 53.781 52.037 -0.031 0.000 0.627 24 A CB 0.039 19.078 19.000 0.066 0.000 0.818 24 A HN 0.421 8.588 8.150 0.028 0.000 0.445 25 Q N 0.000 119.861 119.800 0.101 0.000 0.000 25 Q HA 0.000 4.399 4.340 0.098 0.000 0.000 25 Q CA 0.000 55.894 55.803 0.152 0.000 0.000 25 Q CB 0.000 28.813 28.738 0.125 0.000 0.000 25 Q HN 0.000 8.349 8.270 0.138 0.004 0.000