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 1g7a_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 I N 0.152 120.707 120.570 -0.025 0.000 2.335 2 I HA -0.328 3.780 4.170 -0.103 0.000 0.251 2 I C 0.757 176.802 176.117 -0.120 0.000 1.129 2 I CA 2.272 63.466 61.300 -0.176 0.000 1.402 2 I CB 0.484 38.166 38.000 -0.530 0.000 1.069 2 I HN 0.342 8.540 8.210 -0.019 0.000 0.424 3 V N -0.389 119.477 119.914 -0.080 0.000 2.343 3 V HA -0.368 3.711 4.120 -0.069 0.000 0.247 3 V C 2.034 178.112 176.094 -0.027 0.000 1.051 3 V CA 3.936 66.203 62.300 -0.055 0.000 1.036 3 V CB -0.617 31.182 31.823 -0.041 0.000 0.654 3 V HN -0.196 7.934 8.190 -0.069 0.018 0.451 4 E N -1.533 118.661 120.200 -0.010 0.000 2.152 4 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 4 E C 2.705 179.312 176.600 0.012 0.000 0.983 4 E CA 3.128 59.529 56.400 0.003 0.000 0.818 4 E CB -0.724 28.983 29.700 0.011 0.000 0.758 4 E HN -0.299 8.056 8.360 -0.009 0.000 0.467 5 Q N -1.480 118.333 119.800 0.023 0.000 2.123 5 Q HA -0.116 4.252 4.340 0.047 0.000 0.199 5 Q C 1.700 177.720 176.000 0.032 0.000 0.966 5 Q CA 2.627 58.458 55.803 0.046 0.000 0.845 5 Q CB 0.370 29.171 28.738 0.104 0.000 0.907 5 Q HN -0.039 8.226 8.270 0.019 0.016 0.439 6 c N -3.424 115.176 118.600 -0.001 0.000 3.228 6 c HA 0.561 5.279 4.570 0.012 -0.140 0.290 6 c C 1.094 175.174 174.090 -0.017 0.000 1.301 6 c CA 0.206 56.529 56.329 -0.010 0.000 1.703 6 c CB -0.436 42.047 42.510 -0.045 0.000 2.141 6 c HN 0.199 8.325 8.230 -0.020 0.092 0.656 7 C N 0.207 119.496 119.300 -0.019 0.000 2.700 7 C HA 0.157 4.608 4.460 -0.016 0.000 0.297 7 C C 1.270 176.257 174.990 -0.006 0.000 1.293 7 C CA 2.268 61.277 59.018 -0.016 0.000 1.756 7 C CB -0.414 27.312 27.740 -0.022 0.000 2.210 7 C HN 0.677 8.786 8.230 -0.021 0.108 0.553 8 T N 0.046 114.599 114.554 -0.001 0.000 3.014 8 T HA -0.143 4.207 4.350 0.001 0.000 0.263 8 T C -0.767 173.937 174.700 0.007 0.000 1.078 8 T CA 2.108 64.210 62.100 0.003 0.000 1.135 8 T CB 0.300 69.171 68.868 0.005 0.000 0.895 8 T HN -0.026 8.213 8.240 -0.002 0.000 0.480 9 S N -1.208 114.498 115.700 0.010 0.000 2.564 9 S HA 0.141 4.618 4.470 0.012 0.000 0.274 9 S C -2.128 172.482 174.600 0.016 0.000 1.124 9 S CA -2.024 56.185 58.200 0.014 0.000 0.869 9 S CB 2.848 66.060 63.200 0.019 0.000 1.105 9 S HN -0.764 7.552 8.310 0.010 0.000 0.472 10 I N 0.789 121.370 120.570 0.018 0.000 2.696 10 I HA -0.111 4.068 4.170 0.014 0.000 0.284 10 I C -0.346 175.791 176.117 0.033 0.000 1.129 10 I CA 0.235 61.548 61.300 0.021 0.000 1.410 10 I CB 0.949 38.962 38.000 0.021 0.000 1.399 10 I HN 0.038 8.258 8.210 0.017 0.000 0.579 11 c N 7.906 126.528 118.600 0.036 0.000 2.322 11 c HA 0.354 5.117 4.570 0.068 -0.152 0.324 11 c C -0.075 174.052 174.090 0.061 0.000 1.284 11 c CA -1.679 54.685 56.329 0.059 0.000 1.606 11 c CB 0.236 42.786 42.510 0.068 0.000 2.251 11 c HN 0.478 8.722 8.230 0.024 0.000 0.502 12 S N 4.608 120.359 115.700 0.085 0.000 2.600 12 S HA 0.109 4.631 4.470 0.087 0.000 0.265 12 S C 1.222 175.876 174.600 0.091 0.000 1.325 12 S CA -0.430 57.834 58.200 0.106 0.000 1.002 12 S CB 1.298 64.595 63.200 0.161 0.000 0.921 12 S HN 0.412 9.096 8.310 0.091 -0.320 0.554 13 L N 0.155 121.410 121.223 0.055 0.000 2.131 13 L HA -0.291 4.026 4.340 -0.039 0.000 0.210 13 L C 1.813 178.594 176.870 -0.147 0.000 1.092 13 L CA 3.044 57.840 54.840 -0.073 0.000 0.759 13 L CB -0.607 41.346 42.059 -0.175 0.000 0.903 13 L HN 0.533 8.815 8.230 0.086 0.000 0.435 14 Y N -2.676 117.642 120.300 0.030 0.000 2.242 14 Y HA -0.332 4.231 4.550 0.023 0.000 0.291 14 Y C 2.683 178.603 175.900 0.032 0.000 1.137 14 Y CA 2.995 61.111 58.100 0.025 0.000 1.181 14 Y CB -0.636 37.833 38.460 0.015 0.000 0.989 14 Y HN -0.776 7.625 8.280 0.250 0.030 0.527 15 Q N -1.057 118.843 119.800 0.167 0.000 2.079 15 Q HA -0.292 4.107 4.340 0.098 0.000 0.200 15 Q C 2.829 178.922 176.000 0.155 0.000 0.974 15 Q CA 2.919 58.798 55.803 0.128 0.000 0.840 15 Q CB 0.008 28.823 28.738 0.128 0.000 0.898 15 Q HN -0.385 7.897 8.270 0.184 0.099 0.430 16 L N -0.877 120.440 121.223 0.158 0.000 2.131 16 L HA -0.322 4.272 4.340 0.425 0.000 0.210 16 L C 2.169 179.153 176.870 0.190 0.000 1.092 16 L CA 2.824 57.798 54.840 0.224 0.000 0.759 16 L CB -0.434 41.677 42.059 0.085 0.000 0.903 16 L HN 0.422 8.721 8.230 0.115 0.000 0.435 17 E N -0.127 120.111 120.200 0.062 0.000 2.209 17 E HA -0.354 4.007 4.350 0.018 0.000 0.196 17 E C 2.416 179.029 176.600 0.021 0.000 0.993 17 E CA 2.749 59.161 56.400 0.020 0.000 0.819 17 E CB -0.418 29.261 29.700 -0.034 0.000 0.745 17 E HN -0.133 8.125 8.360 0.030 0.121 0.477 18 N N -1.743 116.948 118.700 -0.016 0.000 2.443 18 N HA -0.213 4.470 4.740 -0.096 0.000 0.184 18 N C 0.845 176.225 175.510 -0.217 0.000 1.037 18 N CA 1.903 54.865 53.050 -0.145 0.000 0.896 18 N CB -0.050 38.285 38.487 -0.254 0.000 0.959 18 N HN -0.463 7.789 8.380 0.015 0.136 0.442 19 Y N -4.208 116.090 120.300 -0.003 0.000 2.466 19 Y HA 0.001 4.550 4.550 -0.002 0.000 0.272 19 Y C 0.451 176.346 175.900 -0.008 0.000 1.169 19 Y CA -0.074 58.023 58.100 -0.005 0.000 1.285 19 Y CB 0.078 38.535 38.460 -0.006 0.000 1.078 19 Y HN -0.401 7.827 8.280 0.167 0.152 0.523 20 C N 0.606 119.967 119.300 0.100 0.000 2.656 20 C HA -0.004 4.495 4.460 0.065 0.000 0.391 20 C C 0.048 175.060 174.990 0.036 0.000 1.300 20 C CA 0.161 59.213 59.018 0.058 0.000 2.302 20 C CB -0.301 27.456 27.740 0.028 0.000 2.655 20 C HN -0.449 7.653 8.230 0.073 0.171 0.656 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.751 4.740 0.018 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 8.397 8.380 0.028 0.000 0.667