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 2voi_1_B DATA FIRST_RESID 78 DATA SEQUENCE SQEEIIHNIA RHLAQIGDEM DHNI 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.603 174.600 0.004 0.000 1.055 78 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 78 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 79 Q N 3.158 122.963 119.800 0.007 0.000 2.084 79 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 79 Q C 1.520 177.535 176.000 0.025 0.000 0.978 79 Q CA 2.264 58.075 55.803 0.014 0.000 0.844 79 Q CB -1.022 27.723 28.738 0.012 0.000 0.898 79 Q HN 0.932 nan 8.270 nan 0.000 0.426 80 E N -0.198 120.017 120.200 0.024 0.000 2.033 80 E HA -0.214 4.135 4.350 -0.002 0.000 0.199 80 E C 2.473 179.109 176.600 0.060 0.000 1.011 80 E CA 1.721 58.145 56.400 0.041 0.000 0.815 80 E CB -0.203 29.512 29.700 0.025 0.000 0.755 80 E HN 0.828 nan 8.360 nan 0.000 0.451 81 E N 1.453 121.665 120.200 0.020 0.000 2.097 81 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 81 E C 1.887 178.519 176.600 0.054 0.000 1.000 81 E CA 1.605 58.008 56.400 0.006 0.000 0.804 81 E CB -0.679 29.006 29.700 -0.024 0.000 0.740 81 E HN 0.095 nan 8.360 nan 0.000 0.454 82 I N 0.792 121.387 120.570 0.041 0.000 2.090 82 I HA -0.181 3.988 4.170 -0.002 0.000 0.236 82 I C 2.936 179.088 176.117 0.059 0.000 1.064 82 I CA 1.847 63.170 61.300 0.038 0.000 1.324 82 I CB -1.171 36.841 38.000 0.020 0.000 1.044 82 I HN 0.596 nan 8.210 nan 0.000 0.399 83 I N -1.059 119.546 120.570 0.058 0.000 2.614 83 I HA -0.243 3.926 4.170 -0.002 0.000 0.258 83 I C 2.570 178.729 176.117 0.071 0.000 1.189 83 I CA 1.564 62.894 61.300 0.051 0.000 1.462 83 I CB -0.922 37.099 38.000 0.035 0.000 1.092 83 I HN 0.232 nan 8.210 nan 0.000 0.442 84 H N 1.276 120.352 119.070 0.010 0.000 2.299 84 H HA -0.062 4.493 4.556 -0.001 0.000 0.302 84 H C 1.961 177.301 175.328 0.021 0.000 1.078 84 H CA 2.029 58.085 56.048 0.014 0.000 1.323 84 H CB -0.019 29.750 29.762 0.010 0.000 1.381 84 H HN 0.275 nan 8.280 nan 0.000 0.498 85 N N 0.297 119.156 118.700 0.264 0.000 2.309 85 N HA -0.105 4.634 4.740 -0.002 0.000 0.182 85 N C 1.932 177.503 175.510 0.101 0.000 1.018 85 N CA 1.201 54.367 53.050 0.193 0.000 0.876 85 N CB 0.127 38.690 38.487 0.127 0.000 0.972 85 N HN 0.484 nan 8.380 nan 0.000 0.434 86 I N 1.047 121.654 120.570 0.061 0.000 2.162 86 I HA -0.166 4.003 4.170 -0.002 0.000 0.238 86 I C 2.440 178.592 176.117 0.057 0.000 1.076 86 I CA 0.672 61.998 61.300 0.043 0.000 1.353 86 I CB -0.456 37.555 38.000 0.018 0.000 1.063 86 I HN -0.002 nan 8.210 nan 0.000 0.408 87 A N 1.260 124.087 122.820 0.011 0.000 1.915 87 A HA -0.358 3.961 4.320 -0.002 0.000 0.220 87 A C 2.638 180.203 177.584 -0.031 0.000 1.198 87 A CA 3.299 55.322 52.037 -0.025 0.000 0.647 87 A CB -1.244 17.709 19.000 -0.078 0.000 0.825 87 A HN 0.450 nan 8.150 nan 0.000 0.456 88 R N -1.077 119.390 120.500 -0.056 0.000 2.075 88 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 88 R C 2.130 178.447 176.300 0.029 0.000 1.126 88 R CA 2.172 58.246 56.100 -0.042 0.000 0.963 88 R CB -1.654 28.614 30.300 -0.053 0.000 0.858 88 R HN 0.931 nan 8.270 nan 0.000 0.435 89 H N 0.408 119.470 119.070 -0.013 0.000 2.353 89 H HA 0.072 4.627 4.556 -0.002 0.000 0.300 89 H C 2.068 177.393 175.328 -0.006 0.000 1.090 89 H CA 2.007 58.054 56.048 -0.002 0.000 1.327 89 H CB -0.066 29.700 29.762 0.006 0.000 1.383 89 H HN 0.348 nan 8.280 nan 0.000 0.508 90 L N -0.270 121.021 121.223 0.113 0.000 2.056 90 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 90 L C 2.897 179.756 176.870 -0.018 0.000 1.078 90 L CA 0.921 55.793 54.840 0.052 0.000 0.749 90 L CB -0.696 41.401 42.059 0.063 0.000 0.901 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 A N -0.528 122.279 122.820 -0.022 0.000 1.902 91 A HA -0.288 4.031 4.320 -0.002 0.000 0.217 91 A C 2.236 179.789 177.584 -0.051 0.000 1.181 91 A CA 1.828 53.846 52.037 -0.032 0.000 0.623 91 A CB -0.561 18.419 19.000 -0.034 0.000 0.818 91 A HN 0.440 nan 8.150 nan 0.000 0.443 92 Q N -1.178 118.572 119.800 -0.083 0.000 2.050 92 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 92 Q C 1.974 177.892 176.000 -0.136 0.000 0.980 92 Q CA 1.782 57.517 55.803 -0.112 0.000 0.840 92 Q CB -0.232 28.422 28.738 -0.141 0.000 0.898 92 Q HN 0.657 nan 8.270 nan 0.000 0.424 93 I N -0.214 120.235 120.570 -0.201 0.000 2.353 93 I HA -0.114 4.055 4.170 -0.002 0.000 0.248 93 I C 1.912 177.991 176.117 -0.063 0.000 1.119 93 I CA 1.392 62.596 61.300 -0.161 0.000 1.417 93 I CB -0.396 37.482 38.000 -0.203 0.000 1.078 93 I HN 0.252 nan 8.210 nan 0.000 0.421 94 G N -0.299 108.477 108.800 -0.041 0.000 2.421 94 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 94 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 94 G C 1.384 176.296 174.900 0.019 0.000 1.171 94 G CA 1.037 46.133 45.100 -0.007 0.000 0.775 94 G HN 0.323 nan 8.290 nan 0.000 0.543 95 D N 0.520 120.931 120.400 0.018 0.000 2.144 95 D HA -0.041 4.598 4.640 -0.002 0.000 0.200 95 D C 2.430 178.799 176.300 0.114 0.000 0.978 95 D CA 0.813 54.857 54.000 0.074 0.000 0.833 95 D CB -0.197 40.608 40.800 0.009 0.000 0.961 95 D HN 0.463 nan 8.370 nan 0.000 0.470 96 E N 0.107 120.320 120.200 0.023 0.000 2.031 96 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 96 E C 2.233 178.869 176.600 0.060 0.000 0.994 96 E CA 0.672 57.085 56.400 0.022 0.000 0.800 96 E CB -0.068 29.616 29.700 -0.027 0.000 0.752 96 E HN 0.206 nan 8.360 nan 0.000 0.447 97 M N 0.650 120.271 119.600 0.035 0.000 2.082 97 M HA -0.242 4.237 4.480 -0.002 0.000 0.258 97 M C 1.979 178.299 176.300 0.034 0.000 1.069 97 M CA 1.639 56.956 55.300 0.027 0.000 1.102 97 M CB -0.429 32.178 32.600 0.012 0.000 1.336 97 M HN 0.052 nan 8.290 nan 0.000 0.404 98 D N -1.108 119.325 120.400 0.054 0.000 2.218 98 D HA -0.161 4.478 4.640 -0.002 0.000 0.204 98 D C 1.162 177.391 176.300 -0.119 0.000 0.976 98 D CA 1.301 55.292 54.000 -0.014 0.000 0.853 98 D CB 0.104 40.905 40.800 0.001 0.000 0.939 98 D HN 0.439 nan 8.370 nan 0.000 0.481 99 H N -1.150 117.911 119.070 -0.014 0.000 2.652 99 H HA 0.247 4.802 4.556 -0.001 0.000 0.274 99 H C 0.366 175.687 175.328 -0.011 0.000 1.021 99 H CA -0.316 55.725 56.048 -0.012 0.000 1.187 99 H CB -0.112 29.642 29.762 -0.013 0.000 1.505 99 H HN 0.057 nan 8.280 nan 0.000 0.530 100 N N 1.322 120.069 118.700 0.078 0.000 2.374 100 N HA 0.009 4.748 4.740 -0.002 0.000 0.241 100 N C -0.254 175.271 175.510 0.025 0.000 1.262 100 N CA 0.409 53.486 53.050 0.044 0.000 0.880 100 N CB 0.888 39.390 38.487 0.025 0.000 1.105 100 N HN 0.323 nan 8.380 nan 0.000 0.438 101 I N 0.000 120.582 120.570 0.020 0.000 2.984 101 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 101 I CA 0.000 61.307 61.300 0.012 0.000 1.566 101 I CB 0.000 38.010 38.000 0.016 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494