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 1fc2_1_C DATA FIRST_RESID 124 DATA SEQUENCE FNKEQQNAFY EILHLPNLNE EQRNGFIQSL KDDPSQSANL LAEA 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 124 F HA 0.000 nan 4.527 nan 0.000 0.279 124 F C 0.000 175.807 175.800 0.012 0.000 0.967 124 F CA 0.000 58.010 58.000 0.016 0.000 1.383 124 F CB 0.000 39.013 39.000 0.021 0.000 1.145 125 N N 4.216 122.726 118.700 -0.317 0.000 6.603 125 N HA 0.107 4.848 4.740 0.001 0.000 0.140 125 N C -1.872 173.434 175.510 -0.340 0.000 0.968 125 N CA -0.337 52.593 53.050 -0.201 0.000 0.955 125 N CB 0.750 39.215 38.487 -0.037 0.000 1.590 125 N HN 0.856 nan 8.380 nan 0.000 0.786 126 K N -0.087 120.177 120.400 -0.227 0.000 3.856 126 K HA -0.175 4.145 4.320 0.001 0.000 0.880 126 K C -0.370 176.102 176.600 -0.213 0.000 2.332 126 K CA 0.958 57.142 56.287 -0.170 0.000 1.426 126 K CB -0.483 31.942 32.500 -0.126 0.000 2.671 126 K HN 0.691 nan 8.250 nan 0.000 0.198 127 E N 0.709 120.846 120.200 -0.105 0.000 2.474 127 E HA -0.043 4.308 4.350 0.001 0.000 0.195 127 E C 1.397 177.982 176.600 -0.025 0.000 1.039 127 E CA 0.042 56.409 56.400 -0.055 0.000 0.881 127 E CB 0.310 30.004 29.700 -0.009 0.000 0.970 127 E HN 0.384 nan 8.360 nan 0.000 0.486 128 Q N 1.303 121.069 119.800 -0.056 0.000 2.133 128 Q HA -0.322 4.018 4.340 0.001 0.000 0.208 128 Q C 2.093 178.125 176.000 0.053 0.000 0.991 128 Q CA 1.819 57.612 55.803 -0.016 0.000 0.867 128 Q CB 0.076 28.773 28.738 -0.068 0.000 0.911 128 Q HN 0.307 nan 8.270 nan 0.000 0.417 129 Q N -0.294 119.501 119.800 -0.008 0.000 2.250 129 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 129 Q C 1.862 178.007 176.000 0.241 0.000 0.941 129 Q CA 0.908 56.805 55.803 0.157 0.000 0.872 129 Q CB -0.027 28.708 28.738 -0.004 0.000 0.965 129 Q HN 0.446 nan 8.270 nan 0.000 0.480 130 N N -0.242 118.519 118.700 0.102 0.000 2.120 130 N HA -0.191 4.549 4.740 0.001 0.000 0.188 130 N C 1.600 177.208 175.510 0.162 0.000 1.024 130 N CA 1.296 54.419 53.050 0.121 0.000 0.852 130 N CB -0.028 38.492 38.487 0.055 0.000 1.003 130 N HN 0.303 nan 8.380 nan 0.000 0.424 131 A N 0.528 123.434 122.820 0.144 0.000 1.929 131 A HA -0.092 4.228 4.320 0.001 0.000 0.216 131 A C 1.951 179.650 177.584 0.191 0.000 1.176 131 A CA 0.770 52.893 52.037 0.143 0.000 0.628 131 A CB -0.946 18.130 19.000 0.125 0.000 0.816 131 A HN 0.512 nan 8.150 nan 0.000 0.444 132 F N -0.587 119.421 119.950 0.096 0.000 2.102 132 F HA -0.189 4.339 4.527 0.000 0.000 0.298 132 F C 2.030 177.905 175.800 0.126 0.000 1.105 132 F CA 1.634 59.691 58.000 0.095 0.000 1.239 132 F CB -0.846 38.205 39.000 0.084 0.000 0.991 132 F HN 0.358 nan 8.300 nan 0.000 0.474 133 Y N 1.499 121.693 120.300 -0.177 0.000 2.070 133 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 133 Y C 2.564 178.426 175.900 -0.064 0.000 1.148 133 Y CA 2.326 60.307 58.100 -0.199 0.000 1.125 133 Y CB -0.483 37.982 38.460 0.009 0.000 0.975 133 Y HN 0.067 nan 8.280 nan 0.000 0.492 134 E N 0.497 120.784 120.200 0.145 0.000 2.033 134 E HA -0.270 4.081 4.350 0.001 0.000 0.199 134 E C 2.305 178.860 176.600 -0.074 0.000 1.011 134 E CA 2.103 58.543 56.400 0.067 0.000 0.815 134 E CB -0.767 28.977 29.700 0.073 0.000 0.755 134 E HN 0.623 nan 8.360 nan 0.000 0.451 135 I N 0.763 121.275 120.570 -0.097 0.000 2.454 135 I HA -0.242 3.928 4.170 0.001 0.000 0.254 135 I C 2.432 178.423 176.117 -0.211 0.000 1.156 135 I CA 0.380 61.593 61.300 -0.144 0.000 1.433 135 I CB -0.180 37.788 38.000 -0.054 0.000 1.082 135 I HN 0.054 nan 8.210 nan 0.000 0.432 136 L N 0.257 121.270 121.223 -0.350 0.000 2.109 136 L HA -0.134 4.206 4.340 0.001 0.000 0.207 136 L C 1.710 178.216 176.870 -0.606 0.000 1.086 136 L CA 2.020 56.546 54.840 -0.524 0.000 0.760 136 L CB -0.674 40.868 42.059 -0.863 0.000 0.910 136 L HN 0.221 nan 8.230 nan 0.000 0.437 137 H N -0.934 117.902 119.070 -0.389 0.000 2.568 137 H HA 0.333 4.890 4.556 0.000 0.000 0.302 137 H C -0.298 174.920 175.328 -0.184 0.000 1.065 137 H CA -0.301 55.569 56.048 -0.297 0.000 1.140 137 H CB -0.187 29.366 29.762 -0.350 0.000 1.474 137 H HN 0.134 nan 8.280 nan 0.000 0.545 138 L N 2.303 123.450 121.223 -0.127 0.000 2.283 138 L HA 0.138 4.478 4.340 0.001 0.000 0.287 138 L C -1.163 175.653 176.870 -0.091 0.000 1.073 138 L CA -1.648 53.131 54.840 -0.102 0.000 0.822 138 L CB 1.360 43.334 42.059 -0.143 0.000 1.186 138 L HN 0.168 nan 8.230 nan 0.000 0.436 139 P HA -0.095 nan 4.420 nan 0.000 0.217 139 P C 0.508 177.779 177.300 -0.047 0.000 1.150 139 P CA 1.359 64.431 63.100 -0.045 0.000 0.832 139 P CB 0.281 31.964 31.700 -0.028 0.000 0.787 140 N N -1.587 117.082 118.700 -0.051 0.000 2.205 140 N HA 0.088 4.829 4.740 0.001 0.000 0.201 140 N C -0.064 175.415 175.510 -0.052 0.000 1.128 140 N CA -0.312 52.712 53.050 -0.044 0.000 0.867 140 N CB -0.040 38.425 38.487 -0.037 0.000 0.996 140 N HN -0.044 nan 8.380 nan 0.000 0.503 141 L N 1.972 123.149 121.223 -0.075 0.000 2.395 141 L HA 0.135 4.475 4.340 0.001 0.000 0.268 141 L C 0.020 176.860 176.870 -0.049 0.000 1.223 141 L CA 0.070 54.860 54.840 -0.084 0.000 1.093 141 L CB -0.758 41.210 42.059 -0.152 0.000 1.349 141 L HN 0.129 nan 8.230 nan 0.000 0.427 142 N N 3.748 122.434 118.700 -0.024 0.000 2.416 142 N HA -0.020 4.721 4.740 0.001 0.000 0.271 142 N C 0.403 175.915 175.510 0.002 0.000 1.245 142 N CA 0.348 53.390 53.050 -0.012 0.000 0.940 142 N CB 0.422 38.906 38.487 -0.006 0.000 1.175 142 N HN 0.732 nan 8.380 nan 0.000 0.483 143 E N 1.308 121.504 120.200 -0.006 0.000 3.668 143 E HA -0.458 3.892 4.350 0.001 0.000 0.379 143 E C 0.816 177.430 176.600 0.022 0.000 1.449 143 E CA 2.329 58.730 56.400 0.002 0.000 1.618 143 E CB -0.751 28.951 29.700 0.002 0.000 1.529 143 E HN 0.793 nan 8.360 nan 0.000 0.352 144 E N 0.912 121.129 120.200 0.028 0.000 2.110 144 E HA -0.210 4.140 4.350 0.001 0.000 0.193 144 E C 2.210 178.855 176.600 0.075 0.000 0.988 144 E CA 1.596 58.021 56.400 0.041 0.000 0.804 144 E CB -0.009 29.709 29.700 0.030 0.000 0.745 144 E HN 0.347 nan 8.360 nan 0.000 0.458 145 Q N -0.032 119.816 119.800 0.081 0.000 2.152 145 Q HA -0.234 4.106 4.340 0.001 0.000 0.206 145 Q C 2.305 178.431 176.000 0.209 0.000 0.985 145 Q CA 1.608 57.498 55.803 0.146 0.000 0.863 145 Q CB -0.217 28.577 28.738 0.094 0.000 0.904 145 Q HN 0.205 nan 8.270 nan 0.000 0.422 146 R N 0.615 121.176 120.500 0.103 0.000 2.062 146 R HA -0.048 4.292 4.340 0.001 0.000 0.226 146 R C 1.872 178.259 176.300 0.144 0.000 1.125 146 R CA 0.916 57.069 56.100 0.089 0.000 0.966 146 R CB -0.018 30.280 30.300 -0.003 0.000 0.861 146 R HN 0.276 nan 8.270 nan 0.000 0.433 147 N N -0.082 118.678 118.700 0.099 0.000 2.104 147 N HA -0.151 4.590 4.740 0.001 0.000 0.190 147 N C 1.741 177.309 175.510 0.097 0.000 1.024 147 N CA 1.533 54.635 53.050 0.086 0.000 0.853 147 N CB -0.276 38.243 38.487 0.053 0.000 1.008 147 N HN 0.392 nan 8.380 nan 0.000 0.424 148 G N 0.828 109.687 108.800 0.098 0.000 2.514 148 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 148 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 148 G C 1.307 176.234 174.900 0.047 0.000 1.198 148 G CA 0.564 45.691 45.100 0.046 0.000 0.780 148 G HN 0.211 nan 8.290 nan 0.000 0.565 149 F N 0.739 120.702 119.950 0.021 0.000 2.161 149 F HA 0.013 4.540 4.527 0.000 0.000 0.300 149 F C 2.647 178.477 175.800 0.051 0.000 1.089 149 F CA 0.999 59.017 58.000 0.030 0.000 1.282 149 F CB -0.104 38.911 39.000 0.025 0.000 1.010 149 F HN 0.068 nan 8.300 nan 0.000 0.485 150 I N -0.784 119.937 120.570 0.253 0.000 2.439 150 I HA -0.252 3.919 4.170 0.001 0.000 0.251 150 I C 2.307 178.503 176.117 0.132 0.000 1.139 150 I CA 1.127 62.562 61.300 0.226 0.000 1.438 150 I CB -0.340 37.819 38.000 0.265 0.000 1.085 150 I HN 0.187 nan 8.210 nan 0.000 0.427 151 Q N 0.561 120.413 119.800 0.086 0.000 2.163 151 Q HA -0.088 4.252 4.340 0.001 0.000 0.198 151 Q C 2.170 178.176 176.000 0.010 0.000 0.954 151 Q CA 1.254 57.077 55.803 0.034 0.000 0.851 151 Q CB 0.222 28.973 28.738 0.022 0.000 0.928 151 Q HN 0.305 nan 8.270 nan 0.000 0.459 152 S N 0.594 116.294 115.700 -0.000 0.000 2.442 152 S HA -0.119 4.351 4.470 0.001 0.000 0.236 152 S C 1.502 176.101 174.600 -0.002 0.000 1.007 152 S CA 0.844 59.029 58.200 -0.025 0.000 0.965 152 S CB -0.139 63.014 63.200 -0.079 0.000 0.773 152 S HN 0.390 nan 8.310 nan 0.000 0.504 153 L N 1.128 122.370 121.223 0.032 0.000 2.446 153 L HA 0.237 4.577 4.340 0.001 0.000 0.219 153 L C 1.555 178.433 176.870 0.012 0.000 1.116 153 L CA 1.343 56.213 54.840 0.050 0.000 0.844 153 L CB -0.243 41.889 42.059 0.122 0.000 0.970 153 L HN 0.020 nan 8.230 nan 0.000 0.457 154 K N -0.855 119.541 120.400 -0.007 0.000 2.211 154 K HA 0.018 4.338 4.320 0.001 0.000 0.201 154 K C 1.237 177.819 176.600 -0.029 0.000 1.052 154 K CA 1.163 57.427 56.287 -0.038 0.000 0.973 154 K CB 0.105 32.576 32.500 -0.048 0.000 0.766 154 K HN 0.241 nan 8.250 nan 0.000 0.466 155 D N 0.614 121.002 120.400 -0.020 0.000 2.162 155 D HA -0.075 4.566 4.640 0.001 0.000 0.205 155 D C 0.098 176.386 176.300 -0.019 0.000 0.964 155 D CA 1.064 55.052 54.000 -0.021 0.000 0.847 155 D CB 0.276 41.064 40.800 -0.021 0.000 0.988 155 D HN -0.036 nan 8.370 nan 0.000 0.480 156 D N -0.266 120.125 120.400 -0.016 0.000 2.412 156 D HA 0.181 4.822 4.640 0.001 0.000 0.276 156 D C -2.691 173.604 176.300 -0.008 0.000 1.196 156 D CA -2.283 51.709 54.000 -0.013 0.000 0.905 156 D CB 1.044 41.836 40.800 -0.014 0.000 1.081 156 D HN -0.090 nan 8.370 nan 0.000 0.502 157 P HA 0.224 nan 4.420 nan 0.000 0.268 157 P C -0.090 177.203 177.300 -0.011 0.000 1.282 157 P CA 0.174 63.267 63.100 -0.013 0.000 0.880 157 P CB 1.212 32.896 31.700 -0.026 0.000 0.971 158 S N 2.020 117.717 115.700 -0.004 0.000 6.930 158 S HA -0.076 4.395 4.470 0.001 0.000 0.064 158 S C 1.465 176.067 174.600 0.004 0.000 1.367 158 S CA -0.258 57.941 58.200 -0.002 0.000 1.206 158 S CB -0.858 62.339 63.200 -0.004 0.000 1.475 158 S HN 0.348 nan 8.310 nan 0.000 0.532 159 Q N 1.683 121.485 119.800 0.005 0.000 2.226 159 Q HA 0.097 4.437 4.340 0.001 0.000 0.204 159 Q C -0.071 175.946 176.000 0.028 0.000 0.975 159 Q CA 0.904 56.714 55.803 0.011 0.000 0.866 159 Q CB -0.190 28.549 28.738 0.002 0.000 0.915 159 Q HN 0.392 nan 8.270 nan 0.000 0.440 160 S N 0.194 115.911 115.700 0.028 0.000 2.945 160 S HA 0.082 4.552 4.470 0.001 0.000 0.344 160 S C 0.427 175.054 174.600 0.045 0.000 1.066 160 S CA 0.379 58.604 58.200 0.042 0.000 1.721 160 S CB -0.176 63.039 63.200 0.023 0.000 1.330 160 S HN 0.493 nan 8.310 nan 0.000 0.623 161 A N 2.712 125.570 122.820 0.064 0.000 2.415 161 A HA -0.038 4.282 4.320 0.001 0.000 0.219 161 A C 1.185 178.816 177.584 0.079 0.000 2.885 161 A CA 0.112 52.185 52.037 0.060 0.000 1.556 161 A CB -1.014 18.010 19.000 0.040 0.000 0.194 161 A HN 0.721 nan 8.150 nan 0.000 0.541 162 N N 1.664 120.424 118.700 0.101 0.000 2.609 162 N HA 0.088 4.829 4.740 0.001 0.000 0.190 162 N C 0.680 176.345 175.510 0.258 0.000 1.157 162 N CA 0.516 53.648 53.050 0.136 0.000 0.918 162 N CB -0.528 38.016 38.487 0.095 0.000 0.978 162 N HN 0.762 nan 8.380 nan 0.000 0.448 163 L N -0.982 120.375 121.223 0.223 0.000 2.483 163 L HA 0.353 4.693 4.340 0.001 0.000 0.276 163 L C 0.086 176.975 176.870 0.031 0.000 1.213 163 L CA -0.604 54.333 54.840 0.163 0.000 0.843 163 L CB 0.205 42.291 42.059 0.045 0.000 1.107 163 L HN 0.132 nan 8.230 nan 0.000 0.487 164 L N 0.902 121.947 121.223 -0.296 0.000 1.161 164 L HA -0.022 4.318 4.340 0.001 0.000 0.421 164 L C 0.144 176.909 176.870 -0.174 0.000 1.003 164 L CA 0.407 55.064 54.840 -0.305 0.000 1.159 164 L CB -0.607 41.378 42.059 -0.123 0.000 1.272 164 L HN 1.090 nan 8.230 nan 0.000 0.727 165 A N 4.074 126.765 122.820 -0.215 0.000 2.050 165 A HA 0.363 4.684 4.320 0.001 0.000 0.214 165 A C 0.516 178.081 177.584 -0.033 0.000 1.577 165 A CA 0.568 52.584 52.037 -0.034 0.000 0.752 165 A CB 0.023 19.039 19.000 0.026 0.000 1.220 165 A HN 0.725 nan 8.150 nan 0.000 0.543 166 E N -0.035 120.130 120.200 -0.059 0.000 2.249 166 E HA 0.571 4.922 4.350 0.001 0.000 0.280 166 E C -0.498 176.072 176.600 -0.050 0.000 1.016 166 E CA 0.113 56.487 56.400 -0.042 0.000 0.830 166 E CB 1.303 30.981 29.700 -0.037 0.000 1.081 166 E HN 0.626 nan 8.360 nan 0.000 0.395 167 A N 0.000 122.800 122.820 -0.033 0.000 0.000 167 A HA 0.000 4.320 4.320 0.001 0.000 0.000 167 A CA 0.000 nan 52.037 nan 0.000 0.000 167 A CB 0.000 19.000 19.000 0.001 0.000 0.000 167 A HN 0.000 nan 8.150 nan 0.000 0.000