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 2v1s_1_G DATA FIRST_RESID 63 DATA SEQUENCE AEAVQKFFLE EIQL 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.591 177.584 0.012 0.000 1.274 63 A CA 0.000 52.039 52.037 0.004 0.000 0.836 63 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 64 E N -0.647 119.565 120.200 0.021 0.000 2.713 64 E HA 0.321 4.671 4.350 0.000 0.000 0.201 64 E C 2.054 178.685 176.600 0.050 0.000 0.935 64 E CA 0.543 56.961 56.400 0.030 0.000 1.273 64 E CB -0.075 29.638 29.700 0.021 0.000 1.221 64 E HN 0.463 nan 8.360 nan 0.000 0.547 65 A N 2.083 124.931 122.820 0.047 0.000 1.930 65 A HA -0.127 4.193 4.320 0.000 0.000 0.217 65 A C 2.524 180.182 177.584 0.123 0.000 1.175 65 A CA 1.687 53.765 52.037 0.068 0.000 0.627 65 A CB -0.992 18.025 19.000 0.027 0.000 0.815 65 A HN 0.198 nan 8.150 nan 0.000 0.443 66 V N -2.251 117.725 119.914 0.104 0.000 2.720 66 V HA -0.255 3.865 4.120 0.000 0.000 0.256 66 V C 2.047 178.265 176.094 0.207 0.000 1.082 66 V CA 2.059 64.459 62.300 0.165 0.000 1.101 66 V CB -0.962 30.917 31.823 0.093 0.000 0.693 66 V HN 0.519 nan 8.190 nan 0.000 0.479 67 Q N 1.422 121.304 119.800 0.138 0.000 1.994 67 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 67 Q C 2.272 178.381 176.000 0.182 0.000 0.976 67 Q CA 2.215 58.095 55.803 0.129 0.000 0.828 67 Q CB -0.591 28.188 28.738 0.069 0.000 0.894 67 Q HN 0.759 nan 8.270 nan 0.000 0.432 68 K N 0.161 120.652 120.400 0.152 0.000 2.032 68 K HA -0.169 4.151 4.320 0.000 0.000 0.209 68 K C 2.057 178.756 176.600 0.166 0.000 1.048 68 K CA 1.203 57.572 56.287 0.136 0.000 0.927 68 K CB -0.272 32.297 32.500 0.114 0.000 0.712 68 K HN 0.076 nan 8.250 nan 0.000 0.441 69 F N 0.792 120.790 119.950 0.079 0.000 2.134 69 F HA -0.173 4.355 4.527 0.000 0.000 0.299 69 F C 1.870 177.722 175.800 0.087 0.000 1.097 69 F CA 1.419 59.460 58.000 0.068 0.000 1.264 69 F CB -0.547 38.492 39.000 0.065 0.000 1.001 69 F HN 0.103 nan 8.300 nan 0.000 0.479 70 F N 0.519 120.466 119.950 -0.005 0.000 2.069 70 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 70 F C 2.224 177.932 175.800 -0.153 0.000 1.113 70 F CA 2.144 60.087 58.000 -0.096 0.000 1.214 70 F CB -0.695 38.313 39.000 0.014 0.000 0.978 70 F HN 0.053 nan 8.300 nan 0.000 0.474 71 L N 0.064 121.311 121.223 0.040 0.000 2.201 71 L HA -0.147 4.193 4.340 0.000 0.000 0.212 71 L C 2.186 178.958 176.870 -0.163 0.000 1.105 71 L CA 1.343 56.146 54.840 -0.061 0.000 0.775 71 L CB -0.470 41.638 42.059 0.081 0.000 0.913 71 L HN 0.159 nan 8.230 nan 0.000 0.440 72 E N -0.037 120.060 120.200 -0.172 0.000 2.058 72 E HA -0.234 4.116 4.350 0.000 0.000 0.194 72 E C 2.088 178.509 176.600 -0.298 0.000 0.997 72 E CA 1.570 57.852 56.400 -0.198 0.000 0.801 72 E CB 0.090 29.683 29.700 -0.179 0.000 0.746 72 E HN 0.453 nan 8.360 nan 0.000 0.450 73 E N -0.087 119.823 120.200 -0.482 0.000 2.076 73 E HA -0.049 4.301 4.350 0.000 0.000 0.190 73 E C 0.596 176.969 176.600 -0.379 0.000 0.979 73 E CA 0.104 56.217 56.400 -0.478 0.000 0.807 73 E CB -0.307 29.000 29.700 -0.656 0.000 0.761 73 E HN 0.220 nan 8.360 nan 0.000 0.454 74 I N 2.066 122.353 120.570 -0.473 0.000 2.421 74 I HA -0.064 4.106 4.170 0.000 0.000 0.291 74 I C 0.771 176.748 176.117 -0.233 0.000 1.089 74 I CA 0.683 61.761 61.300 -0.371 0.000 1.354 74 I CB -0.432 37.268 38.000 -0.500 0.000 1.413 74 I HN 0.233 nan 8.210 nan 0.000 0.513 75 Q N 5.333 125.035 119.800 -0.164 0.000 7.799 75 Q HA 0.001 4.341 4.340 0.000 0.000 0.363 75 Q C -0.988 174.959 176.000 -0.089 0.000 0.936 75 Q CA 0.384 56.122 55.803 -0.108 0.000 0.575 75 Q CB -1.433 27.249 28.738 -0.094 0.000 0.196 75 Q HN 0.610 nan 8.270 nan 0.000 0.916 76 L N 0.000 121.161 121.223 -0.103 0.000 2.949 76 L HA 0.000 4.340 4.340 0.000 0.000 0.249 76 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 76 L CB 0.000 42.019 42.059 -0.068 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502