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 1brv_1_A DATA FIRST_RESID 171 DATA SEQUENCE VPcSTcEGNL AcLSLcHIE 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 171 V HA 0.000 4.138 4.120 0.031 0.000 0.244 171 V C 0.000 176.138 176.094 0.073 0.000 1.182 171 V CA 0.000 62.342 62.300 0.070 0.000 1.235 171 V CB 0.000 31.898 31.823 0.124 0.000 1.184 172 P HA -0.120 4.397 4.420 0.163 0.000 0.263 172 P C 0.790 178.117 177.300 0.044 0.000 1.175 172 P CA 0.395 63.569 63.100 0.123 0.000 0.761 172 P CB 0.197 31.971 31.700 0.123 0.000 0.794 173 c N 4.330 122.943 118.600 0.021 0.000 2.425 173 c HA -0.323 4.245 4.570 -0.004 0.000 0.277 173 c C 2.132 176.228 174.090 0.011 0.000 1.280 173 c CA 3.821 60.152 56.329 0.004 0.000 1.744 173 c CB -1.274 41.231 42.510 -0.008 0.000 1.989 173 c HN 0.220 8.485 8.230 0.026 -0.019 0.491 174 S N -0.755 114.956 115.700 0.018 0.000 2.469 174 S HA -0.181 4.429 4.470 0.011 -0.134 0.238 174 S C 1.162 175.771 174.600 0.015 0.000 0.998 174 S CA 2.552 60.761 58.200 0.015 0.000 0.957 174 S CB -0.254 62.956 63.200 0.017 0.000 0.764 174 S HN -0.013 8.627 8.310 0.026 -0.315 0.514 175 T N -2.373 112.192 114.554 0.018 0.000 2.990 175 T HA 0.067 4.425 4.350 0.013 0.000 0.249 175 T C 1.215 175.922 174.700 0.012 0.000 1.039 175 T CA 0.332 62.442 62.100 0.016 0.000 1.036 175 T CB 1.165 70.047 68.868 0.022 0.000 0.994 175 T HN -0.173 7.892 8.240 0.023 0.189 0.489 176 c N 2.404 121.010 118.600 0.009 0.000 2.446 176 c HA -0.124 4.448 4.570 0.005 0.000 0.277 176 c C 0.102 174.194 174.090 0.002 0.000 1.275 176 c CA 1.310 57.641 56.329 0.004 0.000 1.727 176 c CB -0.426 42.083 42.510 -0.002 0.000 2.010 176 c HN -0.307 7.822 8.230 0.010 0.107 0.486 177 E N -2.007 118.194 120.200 0.002 0.000 2.252 177 E HA -0.359 3.991 4.350 0.002 0.000 0.218 177 E C 0.277 176.877 176.600 0.000 0.000 1.253 177 E CA 0.884 57.285 56.400 0.002 0.000 0.705 177 E CB -2.662 27.040 29.700 0.003 0.000 1.172 177 E HN -0.304 8.057 8.360 0.003 0.000 0.369 178 G N -4.003 104.796 108.800 -0.002 0.000 2.179 178 G HA2 -0.422 3.536 3.960 -0.003 0.000 0.220 178 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.220 178 G C -1.103 173.795 174.900 -0.003 0.000 0.990 178 G CA -0.210 44.888 45.100 -0.002 0.000 0.646 178 G HN 0.365 8.604 8.290 -0.002 0.050 0.517 179 N N 1.132 119.830 118.700 -0.003 0.000 2.415 179 N HA 0.117 4.855 4.740 -0.004 0.000 0.246 179 N C 0.171 175.677 175.510 -0.007 0.000 1.078 179 N CA -0.852 52.196 53.050 -0.004 0.000 0.942 179 N CB -0.028 38.457 38.487 -0.003 0.000 1.140 179 N HN -0.683 7.695 8.380 -0.003 0.000 0.501 180 L N 6.305 127.523 121.223 -0.007 0.000 2.191 180 L HA -0.312 4.021 4.340 -0.011 0.000 0.212 180 L C 1.068 177.930 176.870 -0.013 0.000 1.103 180 L CA 2.619 57.453 54.840 -0.010 0.000 0.769 180 L CB -0.251 41.803 42.059 -0.008 0.000 0.908 180 L HN 0.409 8.636 8.230 -0.006 0.000 0.438 181 A N -0.649 122.164 122.820 -0.011 0.000 1.855 181 A HA -0.315 3.997 4.320 -0.014 0.000 0.215 181 A C 1.645 179.220 177.584 -0.016 0.000 1.191 181 A CA 2.979 55.009 52.037 -0.012 0.000 0.613 181 A CB -1.432 17.563 19.000 -0.008 0.000 0.829 181 A HN -0.112 8.076 8.150 -0.009 -0.043 0.442 182 c N 0.031 118.624 118.600 -0.013 0.000 2.393 182 c HA -0.349 4.213 4.570 -0.013 0.000 0.276 182 c C 2.120 176.195 174.090 -0.025 0.000 1.215 182 c CA 2.849 59.169 56.329 -0.014 0.000 1.743 182 c CB -2.286 40.221 42.510 -0.005 0.000 2.044 182 c HN -0.522 7.868 8.230 -0.010 -0.165 0.464 183 L N -3.705 117.504 121.223 -0.022 0.000 2.127 183 L HA -0.223 4.098 4.340 -0.031 0.000 0.211 183 L C 1.317 178.162 176.870 -0.042 0.000 1.089 183 L CA 2.483 57.305 54.840 -0.029 0.000 0.757 183 L CB 0.034 42.081 42.059 -0.019 0.000 0.899 183 L HN 0.250 8.470 8.230 -0.016 0.000 0.434 184 S N -2.496 113.182 115.700 -0.038 0.000 2.383 184 S HA -0.211 4.234 4.470 -0.042 0.000 0.227 184 S C 1.295 175.858 174.600 -0.062 0.000 1.026 184 S CA 2.472 60.646 58.200 -0.042 0.000 0.981 184 S CB 0.376 63.559 63.200 -0.029 0.000 0.818 184 S HN -0.568 7.574 8.310 -0.030 0.150 0.472 185 L N -0.727 120.456 121.223 -0.066 0.000 2.291 185 L HA -0.152 4.136 4.340 -0.087 0.000 0.214 185 L C 0.171 176.923 176.870 -0.196 0.000 1.120 185 L CA 0.627 55.411 54.840 -0.093 0.000 0.799 185 L CB -0.110 41.915 42.059 -0.055 0.000 0.925 185 L HN -0.664 7.536 8.230 -0.051 0.000 0.446 186 c N -2.338 116.143 118.600 -0.198 0.000 2.639 186 c HA -0.111 4.283 4.570 -0.388 -0.056 0.360 186 c C -0.262 173.533 174.090 -0.492 0.000 1.351 186 c CA -1.240 54.901 56.329 -0.315 0.000 2.408 186 c CB 1.612 44.047 42.510 -0.126 0.000 2.517 186 c HN -0.853 7.305 8.230 -0.120 0.000 0.696 187 H N 0.060 119.130 119.070 -0.000 0.000 2.489 187 H HA 0.181 4.737 4.556 -0.000 0.000 0.322 187 H C -0.529 174.799 175.328 -0.000 0.000 1.091 187 H CA -1.364 54.684 56.048 -0.000 0.000 1.291 187 H CB 1.141 30.903 29.762 -0.000 0.000 1.436 187 H HN 0.122 7.972 8.280 -0.717 0.000 0.480 188 I N 4.804 125.402 120.570 0.046 0.000 2.291 188 I HA -0.021 4.159 4.170 0.017 0.000 0.292 188 I C -0.740 175.403 176.117 0.042 0.000 1.064 188 I CA -0.849 60.467 61.300 0.028 0.000 1.269 188 I CB -2.175 35.830 38.000 0.009 0.000 1.418 188 I HN 0.398 8.632 8.210 0.039 0.000 0.485 189 E N 0.000 120.223 120.200 0.039 0.000 2.725 189 E HA 0.000 4.367 4.350 0.028 0.000 0.291 189 E CA 0.000 56.420 56.400 0.034 0.000 0.976 189 E CB 0.000 29.726 29.700 0.043 0.000 0.812 189 E HN 0.000 8.382 8.360 0.036 0.000 0.440