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 3bz1_1_T DATA FIRST_RESID 1 DATA SEQUENCE METITYVFIF ACIIALFFFA IFFREPPRIT KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.061 0.000 1.302 2 E N 0.733 120.863 120.200 -0.116 0.000 2.051 2 E HA 0.034 4.384 4.350 -0.000 0.000 0.189 2 E C 1.500 177.919 176.600 -0.302 0.000 0.979 2 E CA 2.314 58.555 56.400 -0.266 0.000 0.803 2 E CB -0.397 29.265 29.700 -0.063 0.000 0.761 2 E HN 0.529 nan 8.360 nan 0.000 0.451 3 T N 1.331 115.888 114.554 0.004 0.000 2.635 3 T HA -0.185 4.164 4.350 -0.000 0.000 0.267 3 T C 1.946 176.674 174.700 0.048 0.000 1.040 3 T CA 1.346 63.522 62.100 0.126 0.000 1.156 3 T CB -0.404 68.516 68.868 0.087 0.000 0.863 3 T HN 0.076 nan 8.240 nan 0.000 0.430 4 I N 1.014 121.574 120.570 -0.017 0.000 2.208 4 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 4 I C 2.716 178.825 176.117 -0.013 0.000 1.097 4 I CA 1.293 62.586 61.300 -0.012 0.000 1.363 4 I CB -0.628 37.338 38.000 -0.055 0.000 1.051 4 I HN 0.281 nan 8.210 nan 0.000 0.413 5 T N -0.218 114.252 114.554 -0.140 0.000 2.746 5 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 5 T C 1.707 176.385 174.700 -0.037 0.000 1.039 5 T CA 1.402 63.421 62.100 -0.135 0.000 1.142 5 T CB -0.330 68.359 68.868 -0.299 0.000 0.866 5 T HN 0.210 nan 8.240 nan 0.000 0.444 6 Y N 1.121 121.478 120.300 0.095 0.000 2.163 6 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 6 Y C 2.634 178.603 175.900 0.115 0.000 1.136 6 Y CA -0.118 58.032 58.100 0.083 0.000 1.147 6 Y CB -1.258 37.218 38.460 0.027 0.000 0.987 6 Y HN 0.003 nan 8.280 nan 0.000 0.509 7 V N -0.299 119.766 119.914 0.251 0.000 2.407 7 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 7 V C 2.139 178.404 176.094 0.284 0.000 1.055 7 V CA 1.736 64.169 62.300 0.223 0.000 1.049 7 V CB -0.988 30.928 31.823 0.155 0.000 0.662 7 V HN 0.354 nan 8.190 nan 0.000 0.455 8 F N 1.006 121.009 119.950 0.088 0.000 2.046 8 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 8 F C 2.162 178.002 175.800 0.068 0.000 1.123 8 F CA 1.870 59.904 58.000 0.058 0.000 1.199 8 F CB -0.435 38.574 39.000 0.015 0.000 0.972 8 F HN 0.060 nan 8.300 nan 0.000 0.474 9 I N -0.725 119.870 120.570 0.042 0.000 2.151 9 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 9 I C 2.417 178.487 176.117 -0.078 0.000 1.080 9 I CA 1.745 62.982 61.300 -0.105 0.000 1.339 9 I CB -0.761 37.288 38.000 0.080 0.000 1.039 9 I HN 0.229 nan 8.210 nan 0.000 0.409 10 F N 1.918 121.819 119.950 -0.082 0.000 2.069 10 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 10 F C 2.520 178.219 175.800 -0.168 0.000 1.113 10 F CA 1.631 59.569 58.000 -0.104 0.000 1.214 10 F CB -0.475 38.505 39.000 -0.035 0.000 0.978 10 F HN 0.018 nan 8.300 nan 0.000 0.474 11 A N -0.876 121.912 122.820 -0.053 0.000 1.978 11 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 11 A C 2.320 179.724 177.584 -0.301 0.000 1.170 11 A CA 1.807 53.745 52.037 -0.165 0.000 0.636 11 A CB -1.684 17.306 19.000 -0.016 0.000 0.810 11 A HN 0.588 nan 8.150 nan 0.000 0.448 12 C N -0.950 118.121 119.300 -0.382 0.000 2.457 12 C HA 0.062 4.522 4.460 -0.000 0.000 0.278 12 C C 2.529 177.324 174.990 -0.326 0.000 1.309 12 C CA 0.650 59.441 59.018 -0.378 0.000 1.735 12 C CB -1.156 26.278 27.740 -0.510 0.000 1.992 12 C HN 0.636 nan 8.230 nan 0.000 0.493 13 I N 0.715 121.033 120.570 -0.421 0.000 2.252 13 I HA -0.157 4.012 4.170 -0.000 0.000 0.245 13 I C 2.250 177.868 176.117 -0.832 0.000 1.102 13 I CA 1.227 62.198 61.300 -0.547 0.000 1.385 13 I CB -0.406 37.242 38.000 -0.586 0.000 1.064 13 I HN 0.203 nan 8.210 nan 0.000 0.414 14 I N 1.303 121.374 120.570 -0.832 0.000 2.286 14 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 14 I C 2.874 178.852 176.117 -0.231 0.000 1.115 14 I CA 1.542 62.448 61.300 -0.656 0.000 1.392 14 I CB -1.650 36.037 38.000 -0.522 0.000 1.065 14 I HN 0.161 nan 8.210 nan 0.000 0.418 15 A N 0.867 123.586 122.820 -0.168 0.000 1.858 15 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 15 A C 2.364 180.089 177.584 0.236 0.000 1.190 15 A CA 1.628 53.686 52.037 0.034 0.000 0.617 15 A CB -1.046 17.993 19.000 0.064 0.000 0.827 15 A HN 0.359 nan 8.150 nan 0.000 0.443 16 L N -1.158 120.146 121.223 0.136 0.000 1.978 16 L HA -0.198 4.141 4.340 -0.000 0.000 0.218 16 L C 2.265 179.338 176.870 0.338 0.000 1.075 16 L CA 2.178 57.153 54.840 0.225 0.000 0.767 16 L CB -0.789 41.329 42.059 0.098 0.000 0.890 16 L HN 0.365 nan 8.230 nan 0.000 0.434 17 F N -0.523 119.453 119.950 0.043 0.000 2.048 17 F HA -0.350 4.177 4.527 -0.000 0.000 0.296 17 F C 2.475 178.296 175.800 0.035 0.000 1.109 17 F CA 1.758 59.765 58.000 0.012 0.000 1.214 17 F CB -1.761 37.228 39.000 -0.018 0.000 0.963 17 F HN 0.257 nan 8.300 nan 0.000 0.491 18 F N 0.203 120.233 119.950 0.133 0.000 2.015 18 F HA -0.311 4.215 4.527 -0.001 0.000 0.297 18 F C 2.392 178.191 175.800 -0.001 0.000 1.141 18 F CA 1.715 59.725 58.000 0.017 0.000 1.192 18 F CB -1.232 37.649 39.000 -0.199 0.000 0.957 18 F HN -0.104 nan 8.300 nan 0.000 0.491 19 F N 0.696 120.622 119.950 -0.041 0.000 2.154 19 F HA -0.199 4.328 4.527 -0.000 0.000 0.301 19 F C 2.605 178.370 175.800 -0.060 0.000 1.087 19 F CA 1.467 59.340 58.000 -0.210 0.000 1.274 19 F CB -1.576 37.350 39.000 -0.123 0.000 1.009 19 F HN 0.142 nan 8.300 nan 0.000 0.485 20 A N 0.090 122.994 122.820 0.139 0.000 1.898 20 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 20 A C 2.275 179.817 177.584 -0.071 0.000 1.181 20 A CA 1.632 53.701 52.037 0.052 0.000 0.620 20 A CB -0.938 18.090 19.000 0.046 0.000 0.819 20 A HN 0.382 nan 8.150 nan 0.000 0.442 21 I N -2.175 118.263 120.570 -0.221 0.000 2.277 21 I HA -0.133 4.037 4.170 -0.000 0.000 0.243 21 I C 1.633 177.449 176.117 -0.502 0.000 1.094 21 I CA 1.123 62.143 61.300 -0.467 0.000 1.393 21 I CB -0.192 37.331 38.000 -0.795 0.000 1.078 21 I HN 0.277 nan 8.210 nan 0.000 0.417 22 F N -0.858 119.025 119.950 -0.112 0.000 2.765 22 F HA 0.181 4.707 4.527 -0.001 0.000 0.302 22 F C 0.837 176.674 175.800 0.062 0.000 1.111 22 F CA 0.247 58.196 58.000 -0.084 0.000 1.359 22 F CB -0.092 38.767 39.000 -0.234 0.000 1.097 22 F HN -0.110 nan 8.300 nan 0.000 0.577 23 F N 0.748 120.667 119.950 -0.051 0.000 2.677 23 F HA 0.252 4.779 4.527 -0.000 0.000 0.388 23 F C 0.878 176.692 175.800 0.023 0.000 1.400 23 F CA -1.067 56.951 58.000 0.031 0.000 1.162 23 F CB 0.063 39.152 39.000 0.147 0.000 1.135 23 F HN -0.245 nan 8.300 nan 0.000 0.516 24 R N -0.107 120.459 120.500 0.110 0.000 2.652 24 R HA 0.370 4.710 4.340 -0.000 0.000 0.272 24 R C -0.423 175.896 176.300 0.033 0.000 1.162 24 R CA -0.668 55.465 56.100 0.054 0.000 1.199 24 R CB 0.415 30.716 30.300 0.001 0.000 1.166 24 R HN 0.218 nan 8.270 nan 0.000 0.597 25 E N 1.204 121.414 120.200 0.017 0.000 2.152 25 E HA 0.198 4.547 4.350 -0.000 0.000 0.285 25 E C -2.182 174.414 176.600 -0.008 0.000 1.043 25 E CA -1.993 54.411 56.400 0.007 0.000 0.839 25 E CB 0.800 30.504 29.700 0.007 0.000 1.069 25 E HN 0.395 nan 8.360 nan 0.000 0.399 26 P HA -0.054 nan 4.420 nan 0.000 0.261 26 P C -2.349 174.942 177.300 -0.016 0.000 1.165 26 P CA -0.580 62.507 63.100 -0.021 0.000 0.759 26 P CB -0.117 31.568 31.700 -0.025 0.000 0.772 27 P HA 0.142 nan 4.420 nan 0.000 0.277 27 P C -0.475 176.816 177.300 -0.014 0.000 1.354 27 P CA -0.147 62.944 63.100 -0.016 0.000 0.891 27 P CB 0.570 32.258 31.700 -0.019 0.000 1.058 28 R N 3.146 123.639 120.500 -0.012 0.000 2.357 28 R HA 0.393 4.733 4.340 -0.000 0.000 0.296 28 R C 0.692 176.986 176.300 -0.009 0.000 1.052 28 R CA -1.005 55.088 56.100 -0.010 0.000 0.988 28 R CB 0.121 30.416 30.300 -0.009 0.000 1.025 28 R HN 0.381 nan 8.270 nan 0.000 0.469 29 I N -0.273 120.292 120.570 -0.009 0.000 2.834 29 I HA 0.211 4.381 4.170 -0.000 0.000 0.305 29 I C 1.860 177.973 176.117 -0.007 0.000 1.008 29 I CA -0.375 60.920 61.300 -0.008 0.000 1.273 29 I CB -0.145 37.851 38.000 -0.008 0.000 1.432 29 I HN 0.892 nan 8.210 nan 0.000 0.557 30 T N 0.971 115.522 114.554 -0.006 0.000 10.555 30 T HA -0.434 3.916 4.350 -0.000 0.000 0.353 30 T C 0.722 175.419 174.700 -0.005 0.000 1.522 30 T CA 1.999 64.096 62.100 -0.005 0.000 2.084 30 T CB -1.912 66.954 68.868 -0.005 0.000 2.477 30 T HN 0.711 nan 8.240 nan 0.000 0.766 31 K N 3.300 123.697 120.400 -0.005 0.000 2.021 31 K HA 0.375 4.694 4.320 -0.000 0.000 0.238 31 K C 0.152 176.749 176.600 -0.005 0.000 1.149 31 K CA -0.116 56.168 56.287 -0.004 0.000 1.105 31 K CB 0.328 32.826 32.500 -0.004 0.000 1.246 31 K HN 0.498 nan 8.250 nan 0.000 0.307 32 K N 0.000 120.397 120.400 -0.005 0.000 0.000 32 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 32 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 32 K CB 0.000 32.497 32.500 -0.005 0.000 0.000 32 K HN 0.000 nan 8.250 nan 0.000 0.000