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 2iv4_1_A DATA FIRST_RESID 180 DATA SEQUENCE VNITIKQHTV TTTTKG 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 180 V HA 0.000 4.122 4.120 0.003 0.000 0.244 180 V C 0.000 176.097 176.094 0.004 0.000 1.182 180 V CA 0.000 62.301 62.300 0.002 0.000 1.235 180 V CB 0.000 31.824 31.823 0.001 0.000 1.184 181 N N 3.307 122.011 118.700 0.007 0.000 2.240 181 N HA 0.223 4.970 4.740 0.011 0.000 0.240 181 N C 0.212 175.731 175.510 0.014 0.000 1.277 181 N CA -0.228 52.828 53.050 0.011 0.000 0.873 181 N CB 0.544 39.036 38.487 0.009 0.000 1.222 181 N HN 0.117 8.501 8.380 0.007 0.000 0.507 182 I N 1.063 121.641 120.570 0.013 0.000 2.296 182 I HA -0.087 4.092 4.170 0.015 0.000 0.242 182 I C 1.322 177.453 176.117 0.023 0.000 1.087 182 I CA 2.277 63.586 61.300 0.015 0.000 1.393 182 I CB -0.100 37.906 38.000 0.011 0.000 1.093 182 I HN -0.176 8.040 8.210 0.010 0.000 0.421 183 T N 1.824 116.391 114.554 0.022 0.000 2.720 183 T HA -0.239 4.132 4.350 0.036 0.000 0.268 183 T C 2.150 176.883 174.700 0.055 0.000 1.037 183 T CA 4.210 66.328 62.100 0.031 0.000 1.144 183 T CB -0.901 67.975 68.868 0.014 0.000 0.864 183 T HN -0.288 7.961 8.240 0.014 0.000 0.444 184 I N 0.320 120.916 120.570 0.043 0.000 2.142 184 I HA -0.482 3.738 4.170 0.084 0.000 0.240 184 I C 1.325 177.486 176.117 0.074 0.000 1.078 184 I CA 4.098 65.435 61.300 0.062 0.000 1.343 184 I CB -0.318 37.703 38.000 0.036 0.000 1.046 184 I HN -0.071 8.152 8.210 0.027 0.002 0.405 185 K N -1.885 118.542 120.400 0.045 0.000 2.211 185 K HA -0.461 3.877 4.320 0.030 0.000 0.204 185 K C 2.173 178.793 176.600 0.034 0.000 1.047 185 K CA 2.866 59.172 56.287 0.033 0.000 0.935 185 K CB -0.468 32.044 32.500 0.020 0.000 0.728 185 K HN -0.720 7.550 8.250 0.034 0.000 0.452 186 Q N -2.246 117.583 119.800 0.048 0.000 2.020 186 Q HA -0.198 4.157 4.340 0.025 0.000 0.198 186 Q C 2.747 178.782 176.000 0.059 0.000 0.974 186 Q CA 2.932 58.762 55.803 0.045 0.000 0.829 186 Q CB 0.329 29.096 28.738 0.048 0.000 0.894 186 Q HN -0.363 7.793 8.270 0.053 0.146 0.433 187 H N -0.287 118.783 119.070 -0.000 0.000 2.543 187 H HA -0.186 4.370 4.556 -0.000 0.000 0.286 187 H C 1.561 176.889 175.328 -0.000 0.000 1.037 187 H CA 2.794 58.842 56.048 -0.000 0.000 1.250 187 H CB -0.137 29.625 29.762 -0.000 0.000 1.373 187 H HN 0.598 8.880 8.280 0.191 0.113 0.580 188 T N 0.585 115.132 114.554 -0.012 0.000 3.043 188 T HA -0.105 4.189 4.350 -0.092 0.000 0.263 188 T C 0.696 175.354 174.700 -0.070 0.000 1.094 188 T CA 2.697 64.768 62.100 -0.049 0.000 1.127 188 T CB -0.453 68.421 68.868 0.009 0.000 0.905 188 T HN -0.264 7.910 8.240 0.051 0.097 0.490 189 V N 1.330 121.211 119.914 -0.056 0.000 2.970 189 V HA -0.227 3.871 4.120 -0.037 0.000 0.260 189 V C 0.722 176.774 176.094 -0.070 0.000 1.100 189 V CA 3.550 65.822 62.300 -0.046 0.000 1.122 189 V CB -0.549 31.260 31.823 -0.023 0.000 0.721 189 V HN 0.122 8.115 8.190 -0.036 0.175 0.483 190 T N -0.112 114.368 114.554 -0.124 0.000 2.942 190 T HA -0.156 4.141 4.350 -0.088 0.000 0.265 190 T C 1.149 175.772 174.700 -0.128 0.000 1.062 190 T CA 4.739 66.757 62.100 -0.138 0.000 1.139 190 T CB -0.232 68.506 68.868 -0.218 0.000 0.883 190 T HN -0.688 7.296 8.240 -0.168 0.155 0.468 191 T N -1.583 112.883 114.554 -0.146 0.000 3.040 191 T HA 0.157 4.458 4.350 -0.082 0.000 0.250 191 T C 0.463 175.127 174.700 -0.061 0.000 1.058 191 T CA 1.097 63.137 62.100 -0.099 0.000 0.988 191 T CB 0.519 69.320 68.868 -0.111 0.000 0.993 191 T HN -0.615 7.420 8.240 -0.178 0.098 0.519 192 T N 1.647 116.166 114.554 -0.058 0.000 2.990 192 T HA 0.252 4.584 4.350 -0.030 0.000 0.249 192 T C -0.984 173.698 174.700 -0.030 0.000 1.039 192 T CA 0.483 62.562 62.100 -0.036 0.000 1.036 192 T CB 0.923 69.774 68.868 -0.029 0.000 0.994 192 T HN -0.412 7.556 8.240 -0.072 0.230 0.489 193 T N 3.122 117.655 114.554 -0.036 0.000 3.708 193 T HA -0.486 3.976 4.350 -0.029 -0.129 0.375 193 T C -1.032 173.656 174.700 -0.019 0.000 0.763 193 T CA 1.052 63.136 62.100 -0.027 0.000 1.915 193 T CB -0.739 68.114 68.868 -0.025 0.000 1.783 193 T HN -0.301 7.790 8.240 -0.048 0.120 0.734 194 K N 4.165 124.554 120.400 -0.018 0.000 2.083 194 K HA -0.131 4.183 4.320 -0.011 0.000 0.246 194 K C 0.281 176.876 176.600 -0.009 0.000 1.160 194 K CA 0.422 56.702 56.287 -0.012 0.000 1.060 194 K CB -1.141 31.353 32.500 -0.010 0.000 1.417 194 K HN -0.138 8.107 8.250 -0.021 -0.007 0.329 195 G N 0.000 108.795 108.800 -0.009 0.000 5.446 195 G HA2 0.000 nan 3.960 nan 0.000 0.244 195 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 195 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 195 G HN 0.000 8.263 8.290 -0.010 0.021 0.925