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 1gzl_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.388 120.988 119.600 0.000 0.000 2.149 2 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 2 M C 1.951 178.251 176.300 0.000 0.000 1.064 2 M CA 1.889 57.189 55.300 0.000 0.000 1.102 2 M CB -0.188 32.412 32.600 0.000 0.000 1.369 2 M HN 0.013 nan 8.290 nan 0.000 0.408 3 K N 0.648 121.048 120.400 -0.000 0.000 2.057 3 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 3 K C 1.771 178.371 176.600 -0.000 0.000 1.050 3 K CA 1.636 57.923 56.287 -0.000 0.000 0.935 3 K CB -0.167 32.333 32.500 -0.000 0.000 0.715 3 K HN 0.381 nan 8.250 nan 0.000 0.439 4 Q N 0.056 119.856 119.800 -0.000 0.000 2.061 4 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 4 Q C 2.175 178.175 176.000 0.000 0.000 0.984 4 Q CA 2.121 57.924 55.803 0.000 0.000 0.846 4 Q CB -0.309 28.429 28.738 0.000 0.000 0.902 4 Q HN 0.345 nan 8.270 nan 0.000 0.421 5 I N 0.798 121.368 120.570 0.000 0.000 2.163 5 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 5 I C 2.013 178.130 176.117 0.000 0.000 1.085 5 I CA 1.416 62.716 61.300 0.000 0.000 1.347 5 I CB -0.256 37.744 38.000 0.000 0.000 1.044 5 I HN 0.228 nan 8.210 nan 0.000 0.408 6 E N 0.528 120.728 120.200 0.000 0.000 2.204 6 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 6 E C 1.626 178.226 176.600 -0.000 0.000 0.989 6 E CA 1.021 57.421 56.400 -0.000 0.000 0.824 6 E CB -0.042 29.658 29.700 -0.000 0.000 0.756 6 E HN 0.448 nan 8.360 nan 0.000 0.477 7 D N 1.000 121.400 120.400 -0.000 0.000 2.084 7 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 7 D C 1.685 177.985 176.300 -0.000 0.000 0.990 7 D CA 1.099 55.099 54.000 -0.000 0.000 0.826 7 D CB -0.082 40.718 40.800 -0.000 0.000 0.971 7 D HN 0.054 nan 8.370 nan 0.000 0.453 8 K N 0.249 120.649 120.400 0.000 0.000 2.152 8 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 8 K C 2.262 178.862 176.600 0.000 0.000 1.048 8 K CA 0.546 56.833 56.287 0.000 0.000 0.933 8 K CB -0.045 32.456 32.500 0.000 0.000 0.721 8 K HN 0.226 nan 8.250 nan 0.000 0.447 9 I N 1.031 121.601 120.570 0.000 0.000 2.252 9 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 9 I C 2.233 178.350 176.117 0.000 0.000 1.102 9 I CA 1.301 62.601 61.300 0.000 0.000 1.385 9 I CB -0.218 37.782 38.000 0.000 0.000 1.064 9 I HN 0.228 nan 8.210 nan 0.000 0.414 10 E N 0.566 120.766 120.200 -0.000 0.000 2.051 10 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 10 E C 2.110 178.710 176.600 -0.000 0.000 0.991 10 E CA 1.116 57.516 56.400 -0.000 0.000 0.799 10 E CB 0.040 29.740 29.700 -0.000 0.000 0.748 10 E HN 0.380 nan 8.360 nan 0.000 0.449 11 E N 0.458 120.658 120.200 -0.000 0.000 2.110 11 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 11 E C 2.136 178.736 176.600 0.000 0.000 0.988 11 E CA 0.758 57.158 56.400 -0.000 0.000 0.804 11 E CB -0.167 29.533 29.700 -0.000 0.000 0.745 11 E HN 0.396 nan 8.360 nan 0.000 0.458 12 I N 0.883 121.453 120.570 0.000 0.000 2.353 12 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 12 I C 2.190 178.307 176.117 0.000 0.000 1.119 12 I CA 0.943 62.243 61.300 0.000 0.000 1.417 12 I CB -0.183 37.817 38.000 0.000 0.000 1.078 12 I HN 0.067 nan 8.210 nan 0.000 0.421 13 E N 0.422 120.622 120.200 0.000 0.000 2.110 13 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 13 E C 2.308 178.908 176.600 -0.000 0.000 0.988 13 E CA 1.426 57.826 56.400 -0.000 0.000 0.804 13 E CB 0.030 29.730 29.700 -0.000 0.000 0.745 13 E HN 0.349 nan 8.360 nan 0.000 0.458 14 S N 0.719 116.419 115.700 -0.000 0.000 2.368 14 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 14 S C 1.717 176.317 174.600 -0.000 0.000 1.029 14 S CA 0.926 59.126 58.200 -0.000 0.000 0.988 14 S CB -0.041 63.159 63.200 -0.000 0.000 0.838 14 S HN 0.177 nan 8.310 nan 0.000 0.462 15 K N 1.074 121.474 120.400 -0.000 0.000 2.148 15 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 15 K C 2.366 178.967 176.600 0.000 0.000 1.050 15 K CA 0.968 57.255 56.287 0.000 0.000 0.942 15 K CB -0.125 32.376 32.500 0.000 0.000 0.724 15 K HN 0.376 nan 8.250 nan 0.000 0.446 16 Q N 1.577 121.377 119.800 0.000 0.000 2.123 16 Q HA -0.168 4.172 4.340 -0.000 0.000 0.199 16 Q C 2.124 178.124 176.000 0.000 0.000 0.966 16 Q CA 1.404 57.208 55.803 0.000 0.000 0.845 16 Q CB 0.134 28.872 28.738 0.000 0.000 0.907 16 Q HN 0.174 nan 8.270 nan 0.000 0.439 17 K N 0.347 120.747 120.400 -0.000 0.000 2.026 17 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 17 K C 2.092 178.692 176.600 -0.000 0.000 1.048 17 K CA 1.622 57.909 56.287 -0.000 0.000 0.929 17 K CB -0.097 32.402 32.500 -0.001 0.000 0.713 17 K HN -0.086 nan 8.250 nan 0.000 0.439 18 K N 1.476 121.875 120.400 -0.000 0.000 2.057 18 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 18 K C 1.880 178.480 176.600 -0.000 0.000 1.049 18 K CA 1.552 57.839 56.287 -0.000 0.000 0.931 18 K CB -0.394 32.106 32.500 -0.000 0.000 0.714 18 K HN 0.331 nan 8.250 nan 0.000 0.440 19 I N 0.622 121.193 120.570 0.000 0.000 2.179 19 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 19 I C 2.097 178.215 176.117 0.001 0.000 1.088 19 I CA 1.597 62.897 61.300 0.001 0.000 1.357 19 I CB -0.298 37.703 38.000 0.001 0.000 1.051 19 I HN 0.284 nan 8.210 nan 0.000 0.409 20 E N 0.757 120.957 120.200 0.000 0.000 2.085 20 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 20 E C 1.919 178.519 176.600 0.000 0.000 0.994 20 E CA 1.365 57.766 56.400 0.000 0.000 0.801 20 E CB -0.144 29.556 29.700 0.000 0.000 0.743 20 E HN 0.444 nan 8.360 nan 0.000 0.453 21 N N 0.602 119.302 118.700 -0.000 0.000 2.188 21 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 21 N C 1.759 177.268 175.510 -0.001 0.000 1.018 21 N CA 0.935 53.984 53.050 -0.001 0.000 0.858 21 N CB -0.167 38.319 38.487 -0.002 0.000 0.989 21 N HN 0.087 nan 8.380 nan 0.000 0.426 22 E N 1.112 121.312 120.200 -0.000 0.000 2.150 22 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 22 E C 1.925 178.525 176.600 0.001 0.000 0.985 22 E CA 0.549 56.950 56.400 0.000 0.000 0.814 22 E CB -0.249 29.451 29.700 0.001 0.000 0.752 22 E HN 0.362 nan 8.360 nan 0.000 0.466 23 I N 0.049 120.619 120.570 0.001 0.000 2.252 23 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 23 I C 2.247 178.365 176.117 0.002 0.000 1.102 23 I CA 0.969 62.271 61.300 0.002 0.000 1.385 23 I CB -0.400 37.601 38.000 0.002 0.000 1.064 23 I HN 0.142 nan 8.210 nan 0.000 0.414 24 A N 0.466 123.286 122.820 0.001 0.000 2.024 24 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 24 A C 2.280 179.864 177.584 -0.001 0.000 1.164 24 A CA 1.617 53.654 52.037 -0.000 0.000 0.643 24 A CB -0.405 18.594 19.000 -0.001 0.000 0.806 24 A HN 0.232 nan 8.150 nan 0.000 0.451 25 R N -0.282 120.217 120.500 -0.001 0.000 2.062 25 R HA 0.183 4.522 4.340 -0.000 0.000 0.226 25 R C 1.906 178.206 176.300 0.001 0.000 1.125 25 R CA 1.161 57.260 56.100 -0.002 0.000 0.966 25 R CB -0.652 29.646 30.300 -0.002 0.000 0.861 25 R HN 0.587 nan 8.270 nan 0.000 0.433 26 I N 0.905 121.477 120.570 0.003 0.000 2.208 26 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 26 I C 1.973 178.095 176.117 0.008 0.000 1.097 26 I CA 1.387 62.690 61.300 0.006 0.000 1.363 26 I CB -0.241 37.763 38.000 0.006 0.000 1.051 26 I HN 0.098 nan 8.210 nan 0.000 0.413 27 K N 0.669 121.074 120.400 0.007 0.000 2.097 27 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 27 K C 2.113 178.719 176.600 0.010 0.000 1.049 27 K CA 1.242 57.534 56.287 0.009 0.000 0.933 27 K CB -0.248 32.256 32.500 0.007 0.000 0.717 27 K HN 0.134 nan 8.250 nan 0.000 0.442 28 K N 1.425 121.828 120.400 0.004 0.000 2.097 28 K HA -0.021 4.298 4.320 -0.000 0.000 0.205 28 K C 2.059 178.662 176.600 0.004 0.000 1.050 28 K CA 0.799 57.086 56.287 -0.000 0.000 0.938 28 K CB -0.201 32.294 32.500 -0.009 0.000 0.718 28 K HN 0.007 nan 8.250 nan 0.000 0.442 29 L N 0.008 121.236 121.223 0.008 0.000 2.056 29 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 29 L C 2.003 178.891 176.870 0.030 0.000 1.078 29 L CA 0.466 55.315 54.840 0.015 0.000 0.749 29 L CB -0.370 41.697 42.059 0.013 0.000 0.901 29 L HN 0.191 nan 8.230 nan 0.000 0.433 30 L N -0.398 120.842 121.223 0.028 0.000 2.017 30 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 30 L C 2.600 179.502 176.870 0.054 0.000 1.073 30 L CA 1.762 56.624 54.840 0.037 0.000 0.745 30 L CB -0.977 41.099 42.059 0.028 0.000 0.894 30 L HN 0.309 nan 8.230 nan 0.000 0.432 31 Q N -1.070 118.760 119.800 0.049 0.000 2.135 31 Q HA -0.215 4.124 4.340 -0.000 0.000 0.204 31 Q C 2.305 178.371 176.000 0.110 0.000 0.981 31 Q CA 1.312 57.156 55.803 0.068 0.000 0.856 31 Q CB -0.151 28.613 28.738 0.043 0.000 0.902 31 Q HN 0.485 nan 8.270 nan 0.000 0.425 32 L N 0.065 121.336 121.223 0.080 0.000 2.027 32 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 32 L C 2.801 179.797 176.870 0.210 0.000 1.074 32 L CA 1.689 56.590 54.840 0.103 0.000 0.745 32 L CB -0.947 41.129 42.059 0.027 0.000 0.898 32 L HN 0.409 nan 8.230 nan 0.000 0.433 33 T N -2.949 111.688 114.554 0.138 0.000 2.708 33 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 33 T C 1.801 176.577 174.700 0.126 0.000 1.037 33 T CA 1.299 63.475 62.100 0.127 0.000 1.146 33 T CB -0.904 68.008 68.868 0.073 0.000 0.865 33 T HN 0.083 nan 8.240 nan 0.000 0.435 34 V N 0.025 120.007 119.914 0.114 0.000 2.568 34 V HA -0.112 4.008 4.120 -0.000 0.000 0.253 34 V C 2.137 178.292 176.094 0.103 0.000 1.072 34 V CA 1.779 64.130 62.300 0.085 0.000 1.084 34 V CB -0.974 30.895 31.823 0.077 0.000 0.676 34 V HN 0.739 nan 8.190 nan 0.000 0.469 35 W N 1.149 122.449 121.300 -0.000 0.000 2.443 35 W HA 0.068 4.728 4.660 -0.000 0.000 0.296 35 W C 2.288 178.807 176.519 -0.000 0.000 1.202 35 W CA 1.363 58.708 57.345 -0.000 0.000 1.312 35 W CB -0.532 28.928 29.460 -0.000 0.000 1.120 35 W HN 0.198 nan 8.180 nan 0.000 0.536 36 G N 1.123 110.066 108.800 0.238 0.000 2.421 36 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 36 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 36 G C 1.486 176.276 174.900 -0.184 0.000 1.171 36 G CA 1.515 46.623 45.100 0.013 0.000 0.775 36 G HN 0.345 nan 8.290 nan 0.000 0.543 37 I N 0.421 120.939 120.570 -0.087 0.000 2.179 37 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 37 I C 2.787 178.810 176.117 -0.157 0.000 1.088 37 I CA 1.272 62.517 61.300 -0.092 0.000 1.357 37 I CB -0.168 37.808 38.000 -0.041 0.000 1.051 37 I HN 0.111 nan 8.210 nan 0.000 0.409 38 K N 0.247 120.526 120.400 -0.201 0.000 2.147 38 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 38 K C 2.183 178.600 176.600 -0.306 0.000 1.049 38 K CA 1.010 57.164 56.287 -0.221 0.000 0.936 38 K CB -0.114 32.263 32.500 -0.205 0.000 0.722 38 K HN 0.338 nan 8.250 nan 0.000 0.446 39 Q N 0.605 120.107 119.800 -0.497 0.000 2.119 39 Q HA -0.081 4.258 4.340 -0.000 0.000 0.201 39 Q C 2.224 178.063 176.000 -0.270 0.000 0.972 39 Q CA 1.211 56.716 55.803 -0.497 0.000 0.847 39 Q CB -0.085 28.164 28.738 -0.814 0.000 0.903 39 Q HN 0.376 nan 8.270 nan 0.000 0.433 40 L N 0.534 121.630 121.223 -0.213 0.000 2.095 40 L HA -0.202 4.138 4.340 -0.000 0.000 0.204 40 L C 2.595 179.407 176.870 -0.097 0.000 1.080 40 L CA 1.198 55.964 54.840 -0.124 0.000 0.759 40 L CB -0.454 41.551 42.059 -0.090 0.000 0.914 40 L HN 0.228 nan 8.230 nan 0.000 0.439 41 Q N 0.526 120.266 119.800 -0.100 0.000 2.170 41 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 41 Q C 2.085 178.040 176.000 -0.074 0.000 0.976 41 Q CA 1.686 57.445 55.803 -0.074 0.000 0.858 41 Q CB -0.496 28.200 28.738 -0.070 0.000 0.907 41 Q HN 0.341 nan 8.270 nan 0.000 0.433 42 A N 1.328 124.090 122.820 -0.097 0.000 1.855 42 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 42 A C 2.167 179.711 177.584 -0.067 0.000 1.191 42 A CA 1.492 53.478 52.037 -0.085 0.000 0.613 42 A CB -0.410 18.523 19.000 -0.111 0.000 0.829 42 A HN 0.406 nan 8.150 nan 0.000 0.442 43 R N -0.649 119.807 120.500 -0.074 0.000 2.061 43 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 43 R C 1.939 178.214 176.300 -0.043 0.000 1.140 43 R CA 1.282 57.350 56.100 -0.053 0.000 0.940 43 R CB -0.672 29.596 30.300 -0.054 0.000 0.839 43 R HN 0.389 nan 8.270 nan 0.000 0.429 44 I N 1.169 121.712 120.570 -0.045 0.000 2.224 44 I HA -0.270 3.900 4.170 -0.000 0.000 0.223 44 I C 1.425 177.524 176.117 -0.030 0.000 0.979 44 I CA 1.763 63.042 61.300 -0.035 0.000 1.295 44 I CB -1.057 36.921 38.000 -0.037 0.000 1.002 44 I HN 0.130 nan 8.210 nan 0.000 0.381 45 L N 0.000 121.204 121.223 -0.032 0.000 2.949 45 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 45 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 45 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502