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 1cph_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 I N 0.263 120.766 120.570 -0.111 0.000 2.394 2 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 2 I C 2.386 178.432 176.117 -0.118 0.000 1.136 2 I CA 1.203 62.363 61.300 -0.233 0.000 1.425 2 I CB -0.003 37.570 38.000 -0.711 0.000 1.079 2 I HN 0.236 nan 8.210 nan 0.000 0.425 3 V N 0.885 120.744 119.914 -0.093 0.000 2.407 3 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 3 V C 2.247 178.327 176.094 -0.024 0.000 1.055 3 V CA 1.880 64.147 62.300 -0.055 0.000 1.049 3 V CB -0.757 31.037 31.823 -0.048 0.000 0.662 3 V HN 0.421 nan 8.190 nan 0.000 0.455 4 E N -0.336 119.858 120.200 -0.008 0.000 2.072 4 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 4 E C 2.385 178.993 176.600 0.014 0.000 0.985 4 E CA 0.917 57.321 56.400 0.007 0.000 0.801 4 E CB -0.194 29.513 29.700 0.013 0.000 0.750 4 E HN 0.466 nan 8.360 nan 0.000 0.452 5 Q N -0.927 118.888 119.800 0.024 0.000 2.137 5 Q HA 0.019 4.359 4.340 -0.000 0.000 0.198 5 Q C 1.814 177.832 176.000 0.031 0.000 0.960 5 Q CA 0.876 56.704 55.803 0.042 0.000 0.847 5 Q CB -0.062 28.728 28.738 0.087 0.000 0.915 5 Q HN 0.324 nan 8.270 nan 0.000 0.448 6 c N -1.647 116.958 118.600 0.008 0.000 3.188 6 c HA 0.213 4.783 4.570 -0.000 0.000 0.315 6 c C 2.480 176.566 174.090 -0.006 0.000 1.285 6 c CA -0.465 55.865 56.329 0.003 0.000 1.729 6 c CB -0.362 42.141 42.510 -0.011 0.000 2.257 6 c HN 0.634 nan 8.230 nan 0.000 0.645 7 C N 0.493 119.785 119.300 -0.013 0.000 2.393 7 C HA 0.432 4.892 4.460 -0.000 0.000 0.332 7 C C 2.933 177.919 174.990 -0.006 0.000 1.423 7 C CA 1.152 60.163 59.018 -0.012 0.000 2.097 7 C CB -1.145 26.582 27.740 -0.021 0.000 2.274 7 C HN 0.502 nan 8.230 nan 0.000 0.570 8 A N 0.867 123.684 122.820 -0.005 0.000 2.015 8 A HA 0.211 4.530 4.320 -0.000 0.000 0.219 8 A C 1.162 178.747 177.584 0.003 0.000 1.163 8 A CA 1.642 53.679 52.037 -0.001 0.000 0.646 8 A CB -0.491 18.509 19.000 -0.000 0.000 0.806 8 A HN 0.843 nan 8.150 nan 0.000 0.448 9 S N -2.339 113.365 115.700 0.006 0.000 2.704 9 S HA 0.623 5.092 4.470 -0.000 0.000 0.296 9 S C -0.542 174.064 174.600 0.011 0.000 1.138 9 S CA -0.771 57.434 58.200 0.009 0.000 0.875 9 S CB 1.278 64.485 63.200 0.012 0.000 1.151 9 S HN 0.152 nan 8.310 nan 0.000 0.500 10 V N 1.014 120.936 119.914 0.012 0.000 2.637 10 V HA 0.205 4.325 4.120 -0.000 0.000 0.296 10 V C 0.923 177.031 176.094 0.024 0.000 1.046 10 V CA -0.632 61.677 62.300 0.015 0.000 1.066 10 V CB 0.652 32.482 31.823 0.012 0.000 0.968 10 V HN 1.085 nan 8.190 nan 0.000 0.483 11 c N 4.569 123.185 118.600 0.027 0.000 2.470 11 c HA 0.736 5.306 4.570 -0.000 0.000 0.350 11 c C 0.823 174.944 174.090 0.052 0.000 1.341 11 c CA 0.282 56.636 56.329 0.042 0.000 2.440 11 c CB 0.893 43.423 42.510 0.032 0.000 2.295 11 c HN 1.155 nan 8.230 nan 0.000 0.645 12 S N 0.945 116.691 115.700 0.078 0.000 2.638 12 S HA 0.435 4.905 4.470 -0.000 0.000 0.274 12 S C -0.092 174.571 174.600 0.105 0.000 1.157 12 S CA -0.603 57.648 58.200 0.086 0.000 0.826 12 S CB 1.114 64.368 63.200 0.089 0.000 1.139 12 S HN 0.739 nan 8.310 nan 0.000 0.474 13 L N 0.835 122.118 121.223 0.101 0.000 2.156 13 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 13 L C 2.061 179.003 176.870 0.119 0.000 1.095 13 L CA 1.732 56.627 54.840 0.091 0.000 0.770 13 L CB -1.306 40.795 42.059 0.070 0.000 0.914 13 L HN 0.893 nan 8.230 nan 0.000 0.439 14 Y N 0.187 120.503 120.300 0.026 0.000 2.128 14 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 14 Y C 2.662 178.583 175.900 0.035 0.000 1.154 14 Y CA 2.329 60.441 58.100 0.021 0.000 1.149 14 Y CB -0.352 38.116 38.460 0.013 0.000 0.976 14 Y HN 0.305 nan 8.280 nan 0.000 0.505 15 Q N 0.177 120.157 119.800 0.299 0.000 2.020 15 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 15 Q C 2.351 178.483 176.000 0.219 0.000 0.982 15 Q CA 2.266 58.224 55.803 0.258 0.000 0.838 15 Q CB -0.450 28.438 28.738 0.250 0.000 0.899 15 Q HN 0.599 nan 8.270 nan 0.000 0.423 16 L N 0.231 121.555 121.223 0.168 0.000 2.012 16 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 16 L C 2.180 179.125 176.870 0.125 0.000 1.073 16 L CA 1.464 56.403 54.840 0.165 0.000 0.748 16 L CB -0.457 41.655 42.059 0.088 0.000 0.891 16 L HN 0.327 nan 8.230 nan 0.000 0.431 17 E N -0.127 120.080 120.200 0.011 0.000 2.333 17 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 17 E C 1.569 178.081 176.600 -0.147 0.000 1.007 17 E CA 0.504 56.866 56.400 -0.064 0.000 0.845 17 E CB -0.060 29.578 29.700 -0.104 0.000 0.766 17 E HN 0.442 nan 8.360 nan 0.000 0.507 18 N N -0.355 118.209 118.700 -0.228 0.000 2.512 18 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 18 N C 0.401 175.563 175.510 -0.579 0.000 1.073 18 N CA 0.834 53.624 53.050 -0.433 0.000 0.911 18 N CB 0.141 38.306 38.487 -0.537 0.000 0.964 18 N HN 0.293 nan 8.380 nan 0.000 0.447 19 Y N -0.894 119.369 120.300 -0.061 0.000 2.507 19 Y HA 0.293 4.843 4.550 -0.000 0.000 0.254 19 Y C 0.663 176.542 175.900 -0.034 0.000 1.171 19 Y CA -0.725 57.353 58.100 -0.037 0.000 1.238 19 Y CB 0.171 38.617 38.460 -0.023 0.000 1.148 19 Y HN -0.126 nan 8.280 nan 0.000 0.525 20 C N 1.075 120.399 119.300 0.041 0.000 2.520 20 C HA 0.211 4.670 4.460 -0.000 0.000 0.376 20 C C 0.863 175.849 174.990 -0.006 0.000 1.268 20 C CA -0.709 58.322 59.018 0.023 0.000 2.414 20 C CB -0.055 27.682 27.740 -0.005 0.000 2.521 20 C HN 0.496 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.700 118.700 -0.000 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 21 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667