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 1bqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENFSGGcVAG YMRTPDGRcK PTFYQ 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 E HA 0.000 4.305 4.350 -0.075 0.000 0.291 1 E C 0.000 176.530 176.600 -0.117 0.000 1.382 1 E CA 0.000 56.318 56.400 -0.137 0.000 0.976 1 E CB 0.000 29.633 29.700 -0.111 0.000 0.812 2 N N 3.092 121.776 118.700 -0.026 0.000 2.725 2 N HA -0.301 4.470 4.740 0.051 0.000 0.251 2 N C -0.587 174.967 175.510 0.073 0.000 1.031 2 N CA 0.173 53.237 53.050 0.024 0.000 0.720 2 N CB -0.111 38.378 38.487 0.003 0.000 0.930 2 N HN 0.204 8.580 8.380 -0.006 0.000 0.543 3 F N -1.246 118.714 119.950 0.016 0.000 2.027 3 F HA -0.298 4.243 4.527 0.023 0.000 0.297 3 F C -0.029 175.787 175.800 0.026 0.000 1.129 3 F CA 1.548 59.560 58.000 0.020 0.000 1.195 3 F CB 0.243 39.253 39.000 0.016 0.000 0.960 3 F HN -0.118 8.284 8.300 0.173 0.002 0.485 4 S N -1.011 114.854 115.700 0.274 0.000 2.423 4 S HA -0.095 4.463 4.470 0.148 0.000 0.244 4 S C -0.417 174.252 174.600 0.115 0.000 1.267 4 S CA 0.542 58.831 58.200 0.150 0.000 0.988 4 S CB 0.669 63.923 63.200 0.090 0.000 0.978 4 S HN -0.335 8.137 8.310 0.270 0.000 0.506 5 G N -0.210 108.637 108.800 0.078 0.000 2.378 5 G HA2 -0.121 3.866 3.960 0.046 0.000 0.198 5 G HA3 -0.121 3.873 3.960 0.057 0.000 0.198 5 G C -1.298 173.631 174.900 0.049 0.000 1.223 5 G CA -0.615 44.520 45.100 0.057 0.000 1.088 5 G HN -0.171 8.161 8.290 0.069 0.000 0.530 6 G N -0.651 108.171 108.800 0.036 0.000 2.364 6 G HA2 0.101 4.077 3.960 0.027 0.000 0.267 6 G HA3 0.101 4.069 3.960 0.015 0.000 0.267 6 G C -0.110 174.806 174.900 0.027 0.000 1.233 6 G CA -0.084 45.032 45.100 0.025 0.000 0.885 6 G HN -0.121 8.188 8.290 0.032 0.000 0.490 7 c N 2.784 121.402 118.600 0.030 0.000 2.451 7 c HA 0.175 4.761 4.570 0.027 0.000 0.391 7 c C -0.021 174.038 174.090 -0.051 0.000 1.286 7 c CA -0.906 55.439 56.329 0.026 0.000 1.935 7 c CB 1.573 44.147 42.510 0.106 0.000 2.188 7 c HN 0.052 8.302 8.230 0.032 0.000 0.523 8 V N 0.463 120.272 119.914 -0.175 0.000 3.302 8 V HA 0.361 4.400 4.120 -0.135 0.000 0.316 8 V C -1.220 174.795 176.094 -0.131 0.000 1.111 8 V CA -2.192 59.973 62.300 -0.225 0.000 1.029 8 V CB 0.816 32.381 31.823 -0.430 0.000 1.170 8 V HN 0.204 8.241 8.190 -0.255 0.000 0.452 9 A N -0.606 122.162 122.820 -0.087 0.000 2.371 9 A HA 0.075 4.414 4.320 0.033 0.000 0.257 9 A C 0.562 178.192 177.584 0.077 0.000 1.089 9 A CA 0.932 52.973 52.037 0.007 0.000 0.794 9 A CB -0.310 18.694 19.000 0.007 0.000 1.029 9 A HN 0.241 8.328 8.150 -0.106 0.000 0.488 10 G N 1.540 110.430 108.800 0.150 0.000 2.199 10 G HA2 -0.281 3.782 3.960 0.172 0.000 0.254 10 G HA3 -0.281 3.834 3.960 0.259 0.000 0.254 10 G C -1.158 173.987 174.900 0.408 0.000 0.982 10 G CA 0.315 45.559 45.100 0.241 0.000 0.632 10 G HN 0.350 8.710 8.290 0.116 0.000 0.529 11 Y N 1.072 121.399 120.300 0.045 0.000 2.700 11 Y HA 0.417 5.160 4.550 0.050 -0.164 0.333 11 Y C 0.465 176.378 175.900 0.022 0.000 1.036 11 Y CA -2.107 56.017 58.100 0.041 0.000 1.287 11 Y CB -0.948 37.537 38.460 0.041 0.000 1.132 11 Y HN -0.882 7.524 8.280 0.349 0.083 0.510 12 M N 4.790 124.438 119.600 0.081 0.000 2.243 12 M HA -0.269 4.241 4.480 0.050 0.000 0.365 12 M C 0.161 176.484 176.300 0.038 0.000 1.327 12 M CA 0.903 56.225 55.300 0.037 0.000 0.918 12 M CB 0.400 32.989 32.600 -0.017 0.000 1.894 12 M HN -0.090 8.220 8.290 0.034 0.000 0.473 13 R N 3.527 124.050 120.500 0.039 0.000 2.296 13 R HA 0.189 4.556 4.340 0.045 0.000 0.327 13 R C 0.091 176.394 176.300 0.005 0.000 1.137 13 R CA -0.677 55.443 56.100 0.033 0.000 1.020 13 R CB -0.407 29.915 30.300 0.037 0.000 1.110 13 R HN 0.358 8.651 8.270 0.038 0.000 0.499 14 T N 4.748 119.295 114.554 -0.012 0.000 2.937 14 T HA -0.020 4.312 4.350 -0.029 0.000 0.316 14 T C 0.214 174.901 174.700 -0.020 0.000 1.079 14 T CA -1.505 60.578 62.100 -0.028 0.000 1.131 14 T CB -0.506 68.331 68.868 -0.051 0.000 1.000 14 T HN -0.209 8.024 8.240 -0.013 0.000 0.549 15 P HA 0.087 4.502 4.420 -0.010 0.000 0.245 15 P C -0.966 176.321 177.300 -0.021 0.000 1.212 15 P CA 0.844 63.935 63.100 -0.016 0.000 0.774 15 P CB 0.288 31.979 31.700 -0.015 0.000 0.999 16 D N -2.019 118.362 120.400 -0.032 0.000 2.566 16 D HA 0.040 4.663 4.640 -0.029 0.000 0.253 16 D C 0.081 176.358 176.300 -0.039 0.000 0.992 16 D CA 1.616 55.594 54.000 -0.038 0.000 0.940 16 D CB 0.824 41.592 40.800 -0.054 0.000 1.095 16 D HN -0.211 8.047 8.370 -0.037 0.090 0.480 17 G N -1.504 107.266 108.800 -0.051 0.000 2.885 17 G HA2 -0.133 3.817 3.960 -0.017 0.000 0.233 17 G HA3 -0.133 3.804 3.960 -0.038 0.000 0.233 17 G C -1.976 172.871 174.900 -0.087 0.000 2.964 17 G CA -0.266 44.808 45.100 -0.044 0.000 0.824 17 G HN -0.366 7.889 8.290 -0.058 0.000 0.441 18 R N -2.080 118.373 120.500 -0.078 0.000 2.844 18 R HA 0.255 4.520 4.340 -0.125 0.000 0.264 18 R C -2.860 173.422 176.300 -0.030 0.000 1.077 18 R CA -0.889 55.144 56.100 -0.112 0.000 0.953 18 R CB 3.640 33.821 30.300 -0.200 0.000 1.272 18 R HN -0.529 7.710 8.270 -0.051 0.000 0.447 19 c N 0.049 118.641 118.600 -0.013 0.000 2.482 19 c HA 0.701 5.451 4.570 0.035 -0.158 0.317 19 c C -1.141 172.888 174.090 -0.103 0.000 1.197 19 c CA -1.352 54.995 56.329 0.031 0.000 1.432 19 c CB 2.166 44.801 42.510 0.208 0.000 2.062 19 c HN 0.322 8.529 8.230 -0.038 0.000 0.471 20 K N 4.281 124.576 120.400 -0.175 0.000 2.378 20 K HA 0.614 4.758 4.320 -0.294 0.000 0.252 20 K C -2.924 173.424 176.600 -0.421 0.000 0.931 20 K CA -3.382 52.739 56.287 -0.278 0.000 0.794 20 K CB 2.976 35.370 32.500 -0.177 0.000 1.181 20 K HN 0.059 8.249 8.250 -0.100 0.000 0.425 21 P HA 0.215 4.481 4.420 -0.472 -0.130 0.281 21 P C -0.514 176.675 177.300 -0.184 0.000 1.252 21 P CA -0.643 62.249 63.100 -0.346 0.000 0.778 21 P CB 0.744 32.404 31.700 -0.068 0.000 0.895 22 T N 5.406 119.917 114.554 -0.072 0.000 3.390 22 T HA 0.262 4.372 4.350 -0.400 0.000 0.315 22 T C 0.022 174.670 174.700 -0.087 0.000 1.799 22 T CA -1.591 60.398 62.100 -0.185 0.000 1.553 22 T CB -0.857 67.972 68.868 -0.066 0.000 1.002 22 T HN -0.015 8.264 8.240 0.064 0.000 0.715 23 F N 2.798 122.739 119.950 -0.015 0.000 2.980 23 F HA 0.312 4.881 4.527 0.069 0.000 0.299 23 F C -0.918 174.932 175.800 0.083 0.000 1.211 23 F CA -2.615 55.411 58.000 0.042 0.000 1.328 23 F CB -1.251 37.769 39.000 0.033 0.000 1.154 23 F HN -0.561 7.103 8.300 -1.060 0.000 0.528 24 Y N 3.313 123.507 120.300 -0.176 0.000 2.815 24 Y HA -0.280 4.148 4.550 -0.203 0.000 0.346 24 Y C 0.806 176.716 175.900 0.018 0.000 1.267 24 Y CA 0.583 58.608 58.100 -0.124 0.000 1.604 24 Y CB -0.291 38.104 38.460 -0.109 0.000 1.218 24 Y HN -0.136 8.046 8.280 -0.028 0.081 0.527 25 Q N 0.000 120.020 119.800 0.367 0.000 0.000 25 Q HA 0.000 4.457 4.340 0.195 0.000 0.000 25 Q CA 0.000 55.937 55.803 0.223 0.000 0.000 25 Q CB 0.000 28.865 28.738 0.212 0.000 0.000 25 Q HN 0.000 8.515 8.270 0.408 0.000 0.000