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 2k7w_1_B DATA FIRST_RESID 145 DATA SEQUENCE EIWIAQELRR IGDEFNAYYA 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 145 E HA 0.000 nan 4.350 nan 0.000 0.291 145 E C 0.000 176.644 176.600 0.073 0.000 1.382 145 E CA 0.000 56.442 56.400 0.069 0.000 0.976 145 E CB 0.000 29.761 29.700 0.101 0.000 0.812 146 I N -0.300 120.333 120.570 0.106 0.000 3.366 146 I HA 0.125 nan 4.170 nan 0.000 0.267 146 I C 1.010 177.200 176.117 0.122 0.000 1.149 146 I CA 0.118 61.474 61.300 0.094 0.000 1.436 146 I CB 1.330 39.386 38.000 0.093 0.000 1.379 146 I HN -0.089 8.201 8.210 0.134 0.000 0.460 147 W N 1.650 122.951 121.300 0.002 0.000 2.381 147 W HA -0.296 nan 4.660 nan 0.000 0.301 147 W C 1.501 178.021 176.519 0.002 0.000 1.205 147 W CA 4.499 61.845 57.345 0.002 0.000 1.285 147 W CB 0.507 29.967 29.460 0.001 0.000 1.133 147 W HN 0.253 9.070 8.180 0.323 -0.444 0.521 148 I N -2.176 118.588 120.570 0.322 0.000 2.163 148 I HA -0.575 nan 4.170 nan 0.000 0.243 148 I C 1.629 177.743 176.117 -0.005 0.000 1.085 148 I CA 2.999 64.412 61.300 0.188 0.000 1.347 148 I CB -0.775 37.336 38.000 0.185 0.000 1.044 148 I HN -0.208 8.221 8.210 0.364 0.000 0.408 149 A N -2.498 120.322 122.820 -0.001 0.000 1.978 149 A HA -0.380 nan 4.320 nan 0.000 0.220 149 A C 2.033 179.560 177.584 -0.095 0.000 1.170 149 A CA 3.139 55.155 52.037 -0.034 0.000 0.636 149 A CB -0.957 18.036 19.000 -0.011 0.000 0.810 149 A HN 0.022 8.199 8.150 0.045 0.000 0.448 150 Q N -0.865 118.832 119.800 -0.171 0.000 2.046 150 Q HA -0.296 nan 4.340 nan 0.000 0.200 150 Q C 2.147 177.979 176.000 -0.280 0.000 0.975 150 Q CA 3.227 58.887 55.803 -0.240 0.000 0.836 150 Q CB -0.306 28.225 28.738 -0.345 0.000 0.896 150 Q HN -0.524 7.519 8.270 -0.167 0.127 0.428 151 E N 0.661 120.620 120.200 -0.402 0.000 2.077 151 E HA -0.275 nan 4.350 nan 0.000 0.193 151 E C 2.467 178.975 176.600 -0.154 0.000 0.989 151 E CA 2.446 58.648 56.400 -0.330 0.000 0.800 151 E CB -0.513 28.944 29.700 -0.405 0.000 0.746 151 E HN -0.639 7.414 8.360 -0.511 0.000 0.452 152 L N -1.004 120.153 121.223 -0.109 0.000 2.083 152 L HA -0.344 nan 4.340 nan 0.000 0.209 152 L C 2.234 179.078 176.870 -0.044 0.000 1.083 152 L CA 3.134 57.943 54.840 -0.052 0.000 0.752 152 L CB -0.451 41.589 42.059 -0.031 0.000 0.899 152 L HN 0.167 8.322 8.230 -0.125 0.000 0.433 153 R N -1.058 119.404 120.500 -0.063 0.000 2.096 153 R HA -0.383 nan 4.340 nan 0.000 0.235 153 R C 2.238 178.514 176.300 -0.039 0.000 1.127 153 R CA 3.639 59.711 56.100 -0.046 0.000 0.968 153 R CB -0.369 29.895 30.300 -0.060 0.000 0.861 153 R HN 0.099 8.115 8.270 -0.088 0.201 0.440 154 R N -0.760 119.702 120.500 -0.063 0.000 2.092 154 R HA -0.227 nan 4.340 nan 0.000 0.231 154 R C 2.496 178.786 176.300 -0.016 0.000 1.119 154 R CA 3.151 59.220 56.100 -0.052 0.000 0.970 154 R CB -0.196 30.052 30.300 -0.086 0.000 0.864 154 R HN -0.398 7.710 8.270 -0.095 0.105 0.440 155 I N -1.441 119.127 120.570 -0.003 0.000 2.226 155 I HA -0.430 nan 4.170 nan 0.000 0.245 155 I C 1.720 177.903 176.117 0.110 0.000 1.100 155 I CA 3.534 64.869 61.300 0.059 0.000 1.374 155 I CB -0.452 37.579 38.000 0.051 0.000 1.057 155 I HN 0.140 8.245 8.210 -0.029 0.087 0.413 156 G N -1.222 107.612 108.800 0.057 0.000 2.422 156 G HA2 -0.400 nan 3.960 nan 0.000 0.218 156 G HA3 -0.400 nan 3.960 nan 0.000 0.218 156 G C 0.839 175.791 174.900 0.087 0.000 1.146 156 G CA 2.190 47.330 45.100 0.066 0.000 0.769 156 G HN 0.367 8.564 8.290 0.022 0.106 0.547 157 D N 0.955 121.387 120.400 0.054 0.000 2.194 157 D HA -0.105 nan 4.640 nan 0.000 0.204 157 D C 1.412 177.740 176.300 0.046 0.000 0.964 157 D CA 3.388 57.414 54.000 0.044 0.000 0.846 157 D CB 0.511 41.319 40.800 0.014 0.000 0.962 157 D HN -0.567 7.716 8.370 0.032 0.107 0.490 158 E N -0.030 120.191 120.200 0.035 0.000 2.058 158 E HA -0.303 nan 4.350 nan 0.000 0.194 158 E C 1.601 178.147 176.600 -0.091 0.000 0.997 158 E CA 3.035 59.411 56.400 -0.039 0.000 0.801 158 E CB -0.005 29.666 29.700 -0.049 0.000 0.746 158 E HN -0.188 7.981 8.360 0.044 0.217 0.450 159 F N -3.528 116.399 119.950 -0.039 0.000 2.416 159 F HA -0.080 nan 4.527 nan 0.000 0.296 159 F C 1.319 177.165 175.800 0.077 0.000 1.099 159 F CA 2.775 60.765 58.000 -0.016 0.000 1.427 159 F CB 0.426 39.402 39.000 -0.040 0.000 1.079 159 F HN -0.368 8.106 8.300 0.288 0.000 0.536 160 N N 0.165 118.995 118.700 0.216 0.000 2.058 160 N HA -0.330 nan 4.740 nan 0.000 0.191 160 N C 2.080 177.676 175.510 0.144 0.000 1.037 160 N CA 3.307 56.458 53.050 0.168 0.000 0.848 160 N CB 0.112 38.664 38.487 0.109 0.000 1.021 160 N HN -0.525 7.879 8.380 0.190 0.090 0.422 161 A N -1.521 121.359 122.820 0.100 0.000 2.235 161 A HA -0.040 nan 4.320 nan 0.000 0.208 161 A C 0.357 177.994 177.584 0.089 0.000 1.172 161 A CA 1.446 53.528 52.037 0.075 0.000 0.786 161 A CB -0.906 18.119 19.000 0.041 0.000 0.804 161 A HN -0.159 8.041 8.150 0.083 0.000 0.479 162 Y N -1.762 118.497 120.300 -0.069 0.000 2.490 162 Y HA -0.150 nan 4.550 nan 0.000 0.285 162 Y C -0.209 175.646 175.900 -0.076 0.000 1.117 162 Y CA 1.722 59.717 58.100 -0.175 0.000 1.262 162 Y CB 1.283 39.500 38.460 -0.406 0.000 1.043 162 Y HN -0.461 7.698 8.280 0.178 0.228 0.553 163 Y N -3.779 116.526 120.300 0.008 0.000 2.563 163 Y HA 0.159 nan 4.550 nan 0.000 0.250 163 Y C -0.898 174.989 175.900 -0.021 0.000 1.126 163 Y CA -0.785 57.285 58.100 -0.049 0.000 1.231 163 Y CB 1.615 40.099 38.460 0.040 0.000 1.288 163 Y HN -0.671 7.701 8.280 0.212 0.035 0.537 164 A N 0.000 122.909 122.820 0.149 0.000 0.000 164 A HA 0.000 nan 4.320 nan 0.000 0.000 164 A CA 0.000 52.087 52.037 0.084 0.000 0.000 164 A CB 0.000 19.050 19.000 0.084 0.000 0.000 164 A HN 0.000 8.234 8.150 0.140 0.000 0.000