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 1i51_1_F DATA FIRST_RESID 135 DATA SEQUENCE THADYLLRTG QVVDISDT 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 135 T HA 0.000 nan 4.350 nan 0.000 0.228 135 T C 0.000 174.770 174.700 0.116 0.000 1.109 135 T CA 0.000 62.154 62.100 0.090 0.000 1.349 135 T CB 0.000 68.892 68.868 0.039 0.000 0.612 136 H N 0.289 119.402 119.070 0.071 0.000 2.395 136 H HA 0.156 4.712 4.556 0.000 0.000 0.299 136 H C 2.009 177.414 175.328 0.129 0.000 1.070 136 H CA 1.570 57.688 56.048 0.117 0.000 1.356 136 H CB -0.674 29.134 29.762 0.077 0.000 1.401 136 H HN 0.622 nan 8.280 nan 0.000 0.524 137 A N 1.809 124.106 122.820 -0.872 0.000 1.858 137 A HA -0.215 4.105 4.320 0.000 0.000 0.216 137 A C 1.982 179.446 177.584 -0.201 0.000 1.190 137 A CA 1.926 53.620 52.037 -0.571 0.000 0.617 137 A CB -0.663 18.051 19.000 -0.477 0.000 0.827 137 A HN 0.506 nan 8.150 nan 0.000 0.443 138 D N -2.097 118.237 120.400 -0.109 0.000 2.178 138 D HA -0.126 4.514 4.640 0.000 0.000 0.202 138 D C 1.658 177.963 176.300 0.008 0.000 0.974 138 D CA 1.427 55.406 54.000 -0.035 0.000 0.841 138 D CB -0.275 40.524 40.800 -0.002 0.000 0.953 138 D HN 0.627 nan 8.370 nan 0.000 0.478 139 Y N 1.400 121.669 120.300 -0.051 0.000 2.133 139 Y HA -0.093 4.457 4.550 -0.000 0.000 0.287 139 Y C 1.767 177.655 175.900 -0.020 0.000 1.134 139 Y CA 1.254 59.342 58.100 -0.020 0.000 1.133 139 Y CB -0.469 37.994 38.460 0.005 0.000 0.987 139 Y HN -0.080 nan 8.280 nan 0.000 0.502 140 L N -0.318 120.769 121.223 -0.227 0.000 2.127 140 L HA -0.257 4.083 4.340 0.000 0.000 0.211 140 L C 2.455 179.181 176.870 -0.240 0.000 1.089 140 L CA 1.270 55.939 54.840 -0.285 0.000 0.757 140 L CB -0.648 41.368 42.059 -0.071 0.000 0.899 140 L HN 0.333 nan 8.230 nan 0.000 0.434 141 L N -0.282 120.840 121.223 -0.168 0.000 2.023 141 L HA -0.143 4.198 4.340 0.000 0.000 0.205 141 L C 2.900 179.693 176.870 -0.127 0.000 1.073 141 L CA 1.136 55.902 54.840 -0.122 0.000 0.745 141 L CB -0.492 41.515 42.059 -0.086 0.000 0.900 141 L HN 0.319 nan 8.230 nan 0.000 0.435 142 R N 0.030 120.453 120.500 -0.128 0.000 2.159 142 R HA -0.126 4.214 4.340 0.000 0.000 0.237 142 R C 1.646 177.866 176.300 -0.132 0.000 1.131 142 R CA 1.748 57.788 56.100 -0.100 0.000 0.982 142 R CB -1.209 29.058 30.300 -0.056 0.000 0.868 142 R HN 0.388 nan 8.270 nan 0.000 0.453 143 T N -2.651 111.760 114.554 -0.239 0.000 3.188 143 T HA 0.252 4.602 4.350 0.000 0.000 0.250 143 T C 1.107 175.705 174.700 -0.171 0.000 1.077 143 T CA 0.010 61.971 62.100 -0.232 0.000 0.967 143 T CB 0.360 68.982 68.868 -0.411 0.000 1.006 143 T HN 0.469 nan 8.240 nan 0.000 0.552 144 G N 2.184 110.899 108.800 -0.142 0.000 2.393 144 G HA2 -0.280 3.680 3.960 0.000 0.000 0.299 144 G HA3 -0.280 3.680 3.960 0.000 0.000 0.299 144 G C 0.459 175.303 174.900 -0.092 0.000 0.990 144 G CA 0.578 45.619 45.100 -0.098 0.000 1.118 144 G HN 0.652 nan 8.290 nan 0.000 0.513 145 Q N -1.572 118.158 119.800 -0.117 0.000 2.317 145 Q HA 0.200 4.540 4.340 0.000 0.000 0.220 145 Q C 0.991 176.959 176.000 -0.053 0.000 0.873 145 Q CA -0.004 55.748 55.803 -0.084 0.000 0.936 145 Q CB 1.155 29.831 28.738 -0.104 0.000 1.105 145 Q HN 0.447 nan 8.270 nan 0.000 0.520 146 V N 3.518 123.398 119.914 -0.058 0.000 2.415 146 V HA 0.078 4.198 4.120 0.000 0.000 0.267 146 V C 0.341 176.420 176.094 -0.026 0.000 1.042 146 V CA -0.233 62.047 62.300 -0.035 0.000 1.000 146 V CB 0.286 32.085 31.823 -0.040 0.000 1.015 146 V HN 0.055 nan 8.190 nan 0.000 0.478 147 V N 1.744 121.649 119.914 -0.015 0.000 3.096 147 V HA 0.683 4.803 4.120 0.000 0.000 0.319 147 V C -0.339 175.751 176.094 -0.007 0.000 1.103 147 V CA -1.112 61.181 62.300 -0.012 0.000 1.016 147 V CB 2.087 33.904 31.823 -0.009 0.000 1.090 147 V HN 0.666 nan 8.190 nan 0.000 0.449 148 D N 0.900 121.296 120.400 -0.006 0.000 2.295 148 D HA 0.343 4.983 4.640 0.000 0.000 0.248 148 D C 0.489 176.788 176.300 -0.001 0.000 1.154 148 D CA -0.471 53.527 54.000 -0.003 0.000 0.857 148 D CB 1.035 41.833 40.800 -0.004 0.000 1.117 148 D HN 0.429 nan 8.370 nan 0.000 0.468 149 I N 2.917 123.488 120.570 0.001 0.000 3.861 149 I HA -0.005 4.165 4.170 0.000 0.000 0.329 149 I C 1.447 177.566 176.117 0.002 0.000 1.321 149 I CA 0.165 61.466 61.300 0.003 0.000 1.126 149 I CB -1.045 36.958 38.000 0.005 0.000 1.018 149 I HN 0.320 nan 8.210 nan 0.000 0.407 150 S N 1.049 116.750 115.700 0.001 0.000 2.571 150 S HA -0.108 4.362 4.470 0.000 0.000 0.245 150 S C 1.212 175.813 174.600 0.001 0.000 0.976 150 S CA 0.464 58.664 58.200 0.001 0.000 0.954 150 S CB -0.289 62.911 63.200 0.000 0.000 0.756 150 S HN 0.473 nan 8.310 nan 0.000 0.535 151 D N 1.451 121.852 120.400 0.001 0.000 1.585 151 D HA 0.013 4.653 4.640 0.000 0.000 0.318 151 D C 0.948 177.248 176.300 0.001 0.000 1.129 151 D CA 0.957 54.958 54.000 0.001 0.000 0.954 151 D CB -0.665 40.135 40.800 0.001 0.000 1.611 151 D HN 0.229 nan 8.370 nan 0.000 0.555 152 T N 0.000 114.555 114.554 0.002 0.000 0.000 152 T HA 0.000 4.350 4.350 0.000 0.000 0.000 152 T CA 0.000 62.101 62.100 0.002 0.000 0.000 152 T CB 0.000 68.869 68.868 0.002 0.000 0.000 152 T HN 0.000 nan 8.240 nan 0.000 0.000