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 1mhj_1_A 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 I N 0.413 120.965 120.570 -0.030 0.000 2.438 2 I HA -0.509 3.600 4.170 -0.102 0.000 0.241 2 I C 0.673 176.854 176.117 0.106 0.000 0.951 2 I CA 3.544 64.804 61.300 -0.068 0.000 1.271 2 I CB 0.347 38.216 38.000 -0.218 0.000 0.971 2 I HN 0.209 8.389 8.210 -0.049 0.000 0.417 3 V N -1.430 118.573 119.914 0.148 0.000 2.244 3 V HA -0.167 4.142 4.120 0.315 0.000 0.244 3 V C 1.323 177.487 176.094 0.118 0.000 1.042 3 V CA 3.061 65.476 62.300 0.191 0.000 1.006 3 V CB -0.169 31.730 31.823 0.126 0.000 0.641 3 V HN -0.212 8.015 8.190 0.093 0.019 0.446 4 E N 0.098 120.342 120.200 0.072 0.000 2.130 4 E HA -0.420 3.957 4.350 0.046 0.000 0.196 4 E C 2.339 178.974 176.600 0.058 0.000 0.998 4 E CA 2.682 59.112 56.400 0.051 0.000 0.806 4 E CB -1.731 27.989 29.700 0.033 0.000 0.738 4 E HN -0.291 8.106 8.360 0.062 0.000 0.459 5 Q N 0.322 120.161 119.800 0.066 0.000 2.045 5 Q HA -0.373 3.995 4.340 0.046 0.000 0.206 5 Q C 1.962 178.021 176.000 0.099 0.000 0.991 5 Q CA 3.258 59.100 55.803 0.065 0.000 0.851 5 Q CB -0.424 28.339 28.738 0.040 0.000 0.911 5 Q HN -0.291 7.944 8.270 0.061 0.072 0.418 6 c N -0.500 118.198 118.600 0.164 0.000 2.432 6 c HA -0.234 4.420 4.570 0.139 0.000 0.277 6 c C 2.535 176.666 174.090 0.068 0.000 1.249 6 c CA 3.269 59.686 56.329 0.147 0.000 1.725 6 c CB -1.301 41.319 42.510 0.184 0.000 2.028 6 c HN -0.045 8.235 8.230 0.211 0.077 0.477 7 C N -2.018 117.316 119.300 0.057 0.000 2.401 7 C HA -0.261 4.210 4.460 0.018 0.000 0.286 7 C C 1.364 176.371 174.990 0.028 0.000 1.332 7 C CA 2.458 61.494 59.018 0.031 0.000 1.795 7 C CB -1.511 26.246 27.740 0.028 0.000 1.922 7 C HN 0.404 8.678 8.230 0.074 0.000 0.520 8 T N -0.231 114.344 114.554 0.036 0.000 2.989 8 T HA 0.110 4.474 4.350 0.023 0.000 0.250 8 T C 0.020 174.739 174.700 0.033 0.000 0.981 8 T CA 1.712 63.829 62.100 0.029 0.000 0.980 8 T CB 2.183 71.066 68.868 0.026 0.000 1.133 8 T HN -0.102 8.008 8.240 0.047 0.158 0.489 9 S N 4.562 120.288 115.700 0.044 0.000 3.983 9 S HA 0.022 4.515 4.470 0.038 0.000 0.194 9 S C -0.517 174.114 174.600 0.051 0.000 1.464 9 S CA 0.365 58.592 58.200 0.046 0.000 1.021 9 S CB -1.108 62.124 63.200 0.053 0.000 1.424 9 S HN 0.227 8.457 8.310 0.052 0.112 0.473 10 I N -1.277 119.316 120.570 0.038 0.000 3.177 10 I HA -0.467 3.716 4.170 0.022 0.000 0.278 10 I C -1.066 175.067 176.117 0.027 0.000 0.694 10 I CA 0.730 62.049 61.300 0.031 0.000 1.558 10 I CB -0.450 37.572 38.000 0.035 0.000 1.131 10 I HN -0.166 7.987 8.210 0.032 0.076 0.438 11 c N -0.265 118.359 118.600 0.040 0.000 0.814 11 c HA -0.325 4.285 4.570 0.067 0.000 0.530 11 c C 0.280 174.366 174.090 -0.008 0.000 1.174 11 c CA 0.644 56.992 56.329 0.033 0.000 2.133 11 c CB -1.436 41.085 42.510 0.018 0.000 3.483 11 c HN 0.044 8.193 8.230 0.052 0.112 0.336 12 S N 3.126 118.818 115.700 -0.013 0.000 2.998 12 S HA 0.186 4.607 4.470 -0.082 0.000 0.307 12 S C -0.214 174.310 174.600 -0.127 0.000 1.063 12 S CA -1.692 56.457 58.200 -0.085 0.000 0.895 12 S CB 1.651 64.784 63.200 -0.112 0.000 1.362 12 S HN -0.364 7.961 8.310 0.025 0.000 0.657 13 L N 2.728 123.794 121.223 -0.260 0.000 1.957 13 L HA -0.366 3.873 4.340 -0.168 0.000 0.228 13 L C 2.047 178.818 176.870 -0.165 0.000 1.086 13 L CA 3.868 58.532 54.840 -0.294 0.000 0.796 13 L CB -0.450 41.296 42.059 -0.522 0.000 0.900 13 L HN 0.365 8.420 8.230 -0.291 0.000 0.439 14 Y N -3.877 116.440 120.300 0.029 0.000 2.172 14 Y HA -0.436 4.415 4.550 0.031 -0.282 0.280 14 Y C 2.701 178.637 175.900 0.059 0.000 1.209 14 Y CA 2.243 60.364 58.100 0.036 0.000 1.171 14 Y CB -2.015 36.462 38.460 0.028 0.000 0.965 14 Y HN 0.071 7.656 8.280 -1.158 0.000 0.520 15 Q N -1.441 118.468 119.800 0.181 0.000 1.917 15 Q HA -0.322 4.150 4.340 0.221 0.000 0.205 15 Q C 2.202 178.329 176.000 0.212 0.000 0.988 15 Q CA 2.907 58.832 55.803 0.203 0.000 0.851 15 Q CB -0.617 28.215 28.738 0.157 0.000 0.916 15 Q HN -0.710 7.519 8.270 0.119 0.112 0.424 16 L N -0.776 120.510 121.223 0.105 0.000 2.040 16 L HA -0.617 3.760 4.340 0.061 0.000 0.228 16 L C 2.048 178.987 176.870 0.115 0.000 1.092 16 L CA 3.954 58.836 54.840 0.069 0.000 0.805 16 L CB -0.132 41.919 42.059 -0.014 0.000 0.905 16 L HN -0.099 8.157 8.230 0.043 0.000 0.443 17 E N -1.580 118.679 120.200 0.099 0.000 2.048 17 E HA -0.439 3.957 4.350 0.077 0.000 0.202 17 E C 2.242 178.906 176.600 0.108 0.000 1.021 17 E CA 2.910 59.370 56.400 0.100 0.000 0.825 17 E CB -0.383 29.394 29.700 0.129 0.000 0.756 17 E HN 0.249 8.550 8.360 0.081 0.108 0.454 18 N N -3.316 115.459 118.700 0.124 0.000 2.515 18 N HA -0.143 4.632 4.740 0.059 0.000 0.185 18 N C 0.778 176.337 175.510 0.082 0.000 1.109 18 N CA 1.539 54.640 53.050 0.086 0.000 0.903 18 N CB 0.529 39.059 38.487 0.072 0.000 0.969 18 N HN -0.158 8.311 8.380 0.147 0.000 0.450 19 Y N -0.324 119.991 120.300 0.024 0.000 2.522 19 Y HA -0.004 4.555 4.550 0.015 0.000 0.277 19 Y C 0.270 176.177 175.900 0.011 0.000 1.104 19 Y CA 0.193 58.303 58.100 0.016 0.000 1.260 19 Y CB 1.193 39.662 38.460 0.014 0.000 1.151 19 Y HN -0.405 7.804 8.280 0.241 0.216 0.539 20 C N 3.578 123.000 119.300 0.204 0.000 1.144 20 C HA -0.326 4.190 4.460 0.094 0.000 0.511 20 C C -1.365 173.686 174.990 0.101 0.000 1.310 20 C CA 1.642 60.729 59.018 0.115 0.000 1.839 20 C CB -2.017 25.767 27.740 0.074 0.000 3.328 20 C HN 0.034 8.277 8.230 0.188 0.100 0.597 21 N N 0.000 118.767 118.700 0.111 0.000 1.763 21 N HA 0.000 4.776 4.740 0.061 0.000 0.220 21 N CA 0.000 53.102 53.050 0.087 0.000 0.885 21 N CB 0.000 38.550 38.487 0.104 0.000 1.341 21 N HN 0.000 8.449 8.380 0.116 0.000 0.667