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 1g1i_1_A DATA FIRST_RESID 95 DATA SEQUENCE IEKQMDRVVK EMRRQLEXID KLTTREIEQV ELLKRIYDKL TVQ 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 95 I HA 0.000 nan 4.170 nan 0.000 0.288 95 I C 0.000 176.117 176.117 -0.000 0.000 1.063 95 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 95 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 96 E N 2.530 122.730 120.200 -0.000 0.000 2.204 96 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 96 E C 1.972 178.572 176.600 -0.000 0.000 0.990 96 E CA 1.970 58.370 56.400 -0.000 0.000 0.821 96 E CB -0.460 29.240 29.700 -0.000 0.000 0.750 96 E HN 0.588 nan 8.360 nan 0.000 0.477 97 K N 0.668 121.068 120.400 -0.000 0.000 2.062 97 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 97 K C 2.139 178.739 176.600 -0.000 0.000 1.051 97 K CA 1.575 57.861 56.287 -0.000 0.000 0.941 97 K CB -0.812 31.688 32.500 -0.000 0.000 0.719 97 K HN 0.156 nan 8.250 nan 0.000 0.440 98 Q N -0.321 119.479 119.800 -0.000 0.000 2.046 98 Q HA 0.065 4.404 4.340 -0.000 0.000 0.200 98 Q C 2.328 178.328 176.000 -0.000 0.000 0.975 98 Q CA 1.541 57.344 55.803 -0.000 0.000 0.836 98 Q CB -0.149 28.588 28.738 -0.000 0.000 0.896 98 Q HN 0.478 nan 8.270 nan 0.000 0.428 99 M N 0.360 119.960 119.600 -0.000 0.000 2.073 99 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 99 M C 1.691 177.991 176.300 -0.000 0.000 1.070 99 M CA 1.754 57.054 55.300 -0.000 0.000 1.103 99 M CB -0.987 31.613 32.600 -0.000 0.000 1.321 99 M HN 0.234 nan 8.290 nan 0.000 0.405 100 D N -0.350 120.050 120.400 -0.000 0.000 2.116 100 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 100 D C 2.189 178.489 176.300 -0.000 0.000 0.998 100 D CA 2.615 56.615 54.000 -0.000 0.000 0.836 100 D CB 0.117 40.917 40.800 -0.000 0.000 0.951 100 D HN 0.328 nan 8.370 nan 0.000 0.449 101 R N 0.081 120.581 120.500 -0.000 0.000 2.073 101 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 101 R C 2.580 178.880 176.300 -0.000 0.000 1.134 101 R CA 1.649 57.749 56.100 -0.000 0.000 0.952 101 R CB -1.536 28.764 30.300 -0.000 0.000 0.850 101 R HN 0.211 nan 8.270 nan 0.000 0.433 102 V N 0.739 120.653 119.914 -0.000 0.000 2.287 102 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 102 V C 2.626 178.719 176.094 -0.000 0.000 1.053 102 V CA 2.149 64.449 62.300 -0.000 0.000 1.027 102 V CB -0.465 31.358 31.823 -0.000 0.000 0.646 102 V HN 0.452 nan 8.190 nan 0.000 0.447 103 V N 0.155 120.069 119.914 -0.000 0.000 2.287 103 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 103 V C 2.892 178.986 176.094 -0.000 0.000 1.053 103 V CA 2.810 65.109 62.300 -0.000 0.000 1.027 103 V CB -1.300 30.523 31.823 -0.000 0.000 0.646 103 V HN 0.702 nan 8.190 nan 0.000 0.447 104 K N 0.176 120.576 120.400 -0.000 0.000 2.002 104 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 104 K C 2.047 178.646 176.600 -0.000 0.000 1.048 104 K CA 2.052 58.339 56.287 -0.000 0.000 0.930 104 K CB -0.935 31.565 32.500 -0.000 0.000 0.714 104 K HN 0.542 nan 8.250 nan 0.000 0.438 105 E N 0.281 120.481 120.200 -0.000 0.000 2.097 105 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 105 E C 2.093 178.693 176.600 -0.000 0.000 1.000 105 E CA 1.914 58.314 56.400 -0.000 0.000 0.804 105 E CB -0.261 29.439 29.700 -0.000 0.000 0.740 105 E HN 0.613 nan 8.360 nan 0.000 0.454 106 M N -0.395 119.205 119.600 -0.000 0.000 2.080 106 M HA -0.175 4.304 4.480 -0.000 0.000 0.260 106 M C 2.415 178.715 176.300 -0.000 0.000 1.068 106 M CA 1.835 57.134 55.300 -0.000 0.000 1.109 106 M CB -0.265 32.335 32.600 -0.000 0.000 1.342 106 M HN 0.041 nan 8.290 nan 0.000 0.405 107 R N -0.697 119.803 120.500 -0.000 0.000 2.120 107 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 107 R C 2.297 178.597 176.300 -0.000 0.000 1.123 107 R CA 1.163 57.263 56.100 -0.000 0.000 0.975 107 R CB -0.342 29.958 30.300 -0.000 0.000 0.866 107 R HN 0.357 nan 8.270 nan 0.000 0.446 108 R N 0.988 121.488 120.500 -0.000 0.000 2.066 108 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 108 R C 2.074 178.374 176.300 -0.000 0.000 1.131 108 R CA 1.546 57.646 56.100 -0.000 0.000 0.955 108 R CB 0.060 30.360 30.300 -0.000 0.000 0.851 108 R HN 0.285 nan 8.270 nan 0.000 0.432 109 Q N 0.083 119.883 119.800 -0.000 0.000 2.167 109 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 109 Q C 2.183 178.183 176.000 -0.000 0.000 0.970 109 Q CA 1.037 56.840 55.803 -0.000 0.000 0.855 109 Q CB 0.068 28.806 28.738 -0.000 0.000 0.911 109 Q HN 0.393 nan 8.270 nan 0.000 0.438 110 L N 0.635 121.858 121.223 -0.000 0.000 2.141 110 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 110 L C 1.567 178.437 176.870 -0.000 0.000 1.094 110 L CA 0.542 55.381 54.840 -0.001 0.000 0.763 110 L CB -0.253 41.806 42.059 -0.001 0.000 0.908 110 L HN 0.300 nan 8.230 nan 0.000 0.437 114 D N 2.534 122.934 120.400 -0.001 0.000 2.097 114 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 114 D C 2.214 178.514 176.300 -0.000 0.000 0.989 114 D CA 2.590 56.590 54.000 -0.000 0.000 0.827 114 D CB 0.300 41.100 40.800 -0.000 0.000 0.966 114 D HN 0.244 nan 8.370 nan 0.000 0.456 115 K N 0.119 120.519 120.400 -0.000 0.000 2.097 115 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 115 K C 2.059 178.659 176.600 0.000 0.000 1.049 115 K CA 1.376 57.663 56.287 0.000 0.000 0.933 115 K CB -1.207 31.293 32.500 0.000 0.000 0.717 115 K HN 0.234 nan 8.250 nan 0.000 0.442 116 L N 1.724 122.947 121.223 -0.000 0.000 2.046 116 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 116 L C 2.896 179.766 176.870 -0.000 0.000 1.077 116 L CA 2.931 57.771 54.840 -0.000 0.000 0.747 116 L CB -0.816 41.243 42.059 -0.000 0.000 0.896 116 L HN 0.660 nan 8.230 nan 0.000 0.432 117 T N -5.533 109.021 114.554 -0.001 0.000 2.788 117 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 117 T C 1.807 176.507 174.700 -0.001 0.000 1.044 117 T CA 1.752 63.852 62.100 -0.001 0.000 1.139 117 T CB -0.998 67.869 68.868 -0.001 0.000 0.867 117 T HN 0.307 nan 8.240 nan 0.000 0.454 118 T N 1.592 116.146 114.554 -0.000 0.000 2.746 118 T HA 0.001 4.351 4.350 -0.000 0.000 0.267 118 T C 2.184 176.885 174.700 0.001 0.000 1.039 118 T CA 1.102 63.202 62.100 0.000 0.000 1.142 118 T CB -0.232 68.636 68.868 0.000 0.000 0.866 118 T HN 0.450 nan 8.240 nan 0.000 0.444 119 R N 0.729 121.229 120.500 0.001 0.000 2.115 119 R HA -0.009 4.330 4.340 -0.000 0.000 0.230 119 R C 2.453 178.753 176.300 0.001 0.000 1.111 119 R CA 0.804 56.904 56.100 0.001 0.000 0.976 119 R CB -0.064 30.237 30.300 0.001 0.000 0.870 119 R HN 0.318 nan 8.270 nan 0.000 0.445 120 E N 0.867 121.067 120.200 0.000 0.000 2.153 120 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 120 E C 1.987 178.586 176.600 -0.001 0.000 0.988 120 E CA 0.961 57.361 56.400 -0.001 0.000 0.811 120 E CB -0.107 29.592 29.700 -0.002 0.000 0.746 120 E HN 0.401 nan 8.360 nan 0.000 0.466 121 I N 1.278 121.848 120.570 -0.000 0.000 2.286 121 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 121 I C 2.318 178.436 176.117 0.002 0.000 1.115 121 I CA 0.980 62.281 61.300 0.000 0.000 1.392 121 I CB -0.154 37.846 38.000 0.000 0.000 1.065 121 I HN 0.000 nan 8.210 nan 0.000 0.418 122 E N 0.625 120.827 120.200 0.003 0.000 2.077 122 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 122 E C 2.166 178.770 176.600 0.005 0.000 0.989 122 E CA 1.260 57.662 56.400 0.004 0.000 0.800 122 E CB -0.241 29.461 29.700 0.004 0.000 0.746 122 E HN 0.593 nan 8.360 nan 0.000 0.452 123 Q N 0.275 120.078 119.800 0.004 0.000 2.084 123 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 123 Q C 2.360 178.363 176.000 0.005 0.000 0.978 123 Q CA 1.335 57.141 55.803 0.005 0.000 0.844 123 Q CB -0.219 28.521 28.738 0.003 0.000 0.898 123 Q HN 0.126 nan 8.270 nan 0.000 0.426 124 V N 0.999 120.915 119.914 0.002 0.000 2.343 124 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 124 V C 1.963 178.060 176.094 0.006 0.000 1.051 124 V CA 1.810 64.109 62.300 -0.000 0.000 1.036 124 V CB -0.193 31.627 31.823 -0.005 0.000 0.654 124 V HN 0.335 nan 8.190 nan 0.000 0.451 125 E N -0.224 119.980 120.200 0.008 0.000 2.106 125 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 125 E C 2.043 178.654 176.600 0.018 0.000 0.984 125 E CA 1.474 57.882 56.400 0.012 0.000 0.806 125 E CB -0.414 29.292 29.700 0.010 0.000 0.750 125 E HN 0.552 nan 8.360 nan 0.000 0.458 126 L N 0.718 121.951 121.223 0.017 0.000 2.093 126 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 126 L C 2.188 179.077 176.870 0.031 0.000 1.085 126 L CA 1.181 56.034 54.840 0.021 0.000 0.755 126 L CB -0.445 41.624 42.059 0.016 0.000 0.904 126 L HN 0.049 nan 8.230 nan 0.000 0.435 127 L N -0.814 120.427 121.223 0.029 0.000 2.056 127 L HA -0.215 4.124 4.340 -0.000 0.000 0.207 127 L C 2.523 179.436 176.870 0.071 0.000 1.078 127 L CA 1.347 56.212 54.840 0.042 0.000 0.749 127 L CB -0.530 41.542 42.059 0.021 0.000 0.901 127 L HN 0.217 nan 8.230 nan 0.000 0.433 128 K N -0.218 120.215 120.400 0.055 0.000 2.057 128 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 128 K C 2.236 178.901 176.600 0.108 0.000 1.049 128 K CA 1.174 57.511 56.287 0.084 0.000 0.931 128 K CB -0.166 32.363 32.500 0.048 0.000 0.714 128 K HN 0.275 nan 8.250 nan 0.000 0.440 129 R N 0.691 121.231 120.500 0.067 0.000 2.081 129 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 129 R C 2.364 178.695 176.300 0.052 0.000 1.131 129 R CA 1.210 57.341 56.100 0.051 0.000 0.960 129 R CB -0.412 29.906 30.300 0.031 0.000 0.856 129 R HN 0.208 nan 8.270 nan 0.000 0.436 130 I N -0.290 120.318 120.570 0.062 0.000 2.226 130 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 130 I C 2.323 178.480 176.117 0.067 0.000 1.100 130 I CA 1.266 62.599 61.300 0.055 0.000 1.374 130 I CB -0.344 37.692 38.000 0.060 0.000 1.057 130 I HN 0.120 nan 8.210 nan 0.000 0.413 131 Y N 2.090 122.390 120.300 -0.000 0.000 2.128 131 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 131 Y C 2.196 178.096 175.900 -0.000 0.000 1.154 131 Y CA 1.821 59.921 58.100 -0.000 0.000 1.149 131 Y CB -0.368 38.092 38.460 -0.000 0.000 0.976 131 Y HN 0.218 nan 8.280 nan 0.000 0.505 132 D N 0.004 120.401 120.400 -0.005 0.000 2.144 132 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 132 D C 1.934 178.169 176.300 -0.109 0.000 0.984 132 D CA 1.301 55.259 54.000 -0.070 0.000 0.834 132 D CB -0.239 40.571 40.800 0.016 0.000 0.955 132 D HN 0.208 nan 8.370 nan 0.000 0.465 133 K N -0.145 120.212 120.400 -0.073 0.000 2.442 133 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 133 K C 1.526 178.066 176.600 -0.100 0.000 1.044 133 K CA 0.336 56.584 56.287 -0.065 0.000 0.948 133 K CB 0.051 32.530 32.500 -0.034 0.000 0.762 133 K HN 0.173 nan 8.250 nan 0.000 0.472 134 L N -0.112 121.006 121.223 -0.176 0.000 2.693 134 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 134 L C 0.073 176.781 176.870 -0.271 0.000 1.127 134 L CA -0.217 54.502 54.840 -0.201 0.000 0.914 134 L CB 0.468 42.403 42.059 -0.207 0.000 1.193 134 L HN 0.021 nan 8.230 nan 0.000 0.502 135 T N -2.083 112.292 114.554 -0.299 0.000 2.758 135 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 135 T C 0.065 174.687 174.700 -0.131 0.000 0.981 135 T CA -0.581 61.362 62.100 -0.261 0.000 0.965 135 T CB 1.683 70.353 68.868 -0.331 0.000 0.927 135 T HN -0.193 nan 8.240 nan 0.000 0.448 136 V N 5.009 124.867 119.914 -0.093 0.000 2.539 136 V HA -0.001 4.118 4.120 -0.000 0.000 0.294 136 V C 0.659 176.728 176.094 -0.042 0.000 0.994 136 V CA 0.392 62.659 62.300 -0.056 0.000 1.169 136 V CB -0.818 30.981 31.823 -0.039 0.000 0.898 136 V HN 0.835 nan 8.190 nan 0.000 0.471 137 Q N 0.000 119.779 119.800 -0.036 0.000 2.315 137 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 137 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 137 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481