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 2f5z_1_N DATA FIRST_RESID 130 DATA SEQUENCE RLSPAARNIL EKHSLDASQG TATGPRGIFT KEDALKLVQL KQT 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 130 R HA 0.000 nan 4.340 nan 0.000 0.208 130 R C 0.000 176.355 176.300 0.092 0.000 0.893 130 R CA 0.000 56.135 56.100 0.058 0.000 0.921 130 R CB 0.000 30.329 30.300 0.048 0.000 0.687 131 L N 3.570 124.826 121.223 0.055 0.000 2.349 131 L HA 0.489 4.829 4.340 0.000 0.000 0.275 131 L C 0.046 176.956 176.870 0.068 0.000 1.115 131 L CA 0.534 55.415 54.840 0.067 0.000 0.820 131 L CB 1.618 43.665 42.059 -0.020 0.000 1.135 131 L HN 0.773 nan 8.230 nan 0.000 0.445 132 S N 4.419 120.176 115.700 0.096 0.000 2.722 132 S HA 0.749 5.219 4.470 0.000 0.000 0.292 132 S C -2.594 172.040 174.600 0.056 0.000 1.135 132 S CA -1.470 56.770 58.200 0.066 0.000 1.003 132 S CB 1.395 64.635 63.200 0.066 0.000 1.067 132 S HN 0.391 nan 8.310 nan 0.000 0.546 133 P HA 0.345 nan 4.420 nan 0.000 0.274 133 P C 0.949 178.274 177.300 0.043 0.000 1.264 133 P CA 1.146 64.267 63.100 0.034 0.000 0.795 133 P CB 0.046 31.762 31.700 0.025 0.000 1.064 134 A N -0.204 122.640 122.820 0.039 0.000 1.344 134 A HA -0.361 3.959 4.320 0.000 0.000 0.222 134 A C 2.023 179.643 177.584 0.061 0.000 0.364 134 A CA 2.528 54.592 52.037 0.045 0.000 1.096 134 A CB -2.770 16.254 19.000 0.039 0.000 1.468 134 A HN 0.572 nan 8.150 nan 0.000 0.722 135 A N -0.859 122.009 122.820 0.081 0.000 1.930 135 A HA 0.010 4.330 4.320 0.000 0.000 0.217 135 A C 1.979 179.612 177.584 0.082 0.000 1.175 135 A CA 2.284 54.395 52.037 0.123 0.000 0.627 135 A CB -0.392 18.739 19.000 0.220 0.000 0.815 135 A HN 0.865 nan 8.150 nan 0.000 0.443 136 R N -0.326 120.206 120.500 0.052 0.000 2.313 136 R HA 0.012 4.352 4.340 0.000 0.000 0.199 136 R C 1.617 177.932 176.300 0.024 0.000 0.958 136 R CA 0.838 56.949 56.100 0.018 0.000 1.047 136 R CB -0.162 30.144 30.300 0.011 0.000 0.955 136 R HN 0.688 nan 8.270 nan 0.000 0.481 137 N N 0.563 119.287 118.700 0.041 0.000 2.591 137 N HA -0.071 4.669 4.740 0.000 0.000 0.200 137 N C 1.805 177.355 175.510 0.067 0.000 1.040 137 N CA 0.798 53.873 53.050 0.043 0.000 0.911 137 N CB 0.088 38.599 38.487 0.040 0.000 1.259 137 N HN 0.329 nan 8.380 nan 0.000 0.438 138 I N -0.616 120.007 120.570 0.089 0.000 2.546 138 I HA -0.015 4.155 4.170 0.000 0.000 0.255 138 I C 1.808 178.034 176.117 0.181 0.000 1.163 138 I CA 0.686 62.078 61.300 0.155 0.000 1.457 138 I CB -0.199 37.874 38.000 0.122 0.000 1.092 138 I HN -0.006 nan 8.210 nan 0.000 0.434 139 L N 0.884 122.164 121.223 0.096 0.000 2.217 139 L HA -0.069 4.271 4.340 0.000 0.000 0.211 139 L C 2.672 179.585 176.870 0.073 0.000 1.107 139 L CA 1.230 56.109 54.840 0.066 0.000 0.783 139 L CB -0.422 41.628 42.059 -0.016 0.000 0.919 139 L HN 0.411 nan 8.230 nan 0.000 0.442 140 E N 0.853 121.087 120.200 0.057 0.000 2.122 140 E HA -0.169 4.181 4.350 0.000 0.000 0.190 140 E C 2.063 178.685 176.600 0.037 0.000 0.977 140 E CA 1.091 57.511 56.400 0.033 0.000 0.820 140 E CB 0.209 29.919 29.700 0.017 0.000 0.770 140 E HN 0.342 nan 8.360 nan 0.000 0.462 141 K N 0.422 120.855 120.400 0.055 0.000 2.551 141 K HA -0.049 4.271 4.320 0.000 0.000 0.192 141 K C 0.959 177.485 176.600 -0.124 0.000 1.027 141 K CA 0.836 57.115 56.287 -0.013 0.000 1.059 141 K CB -0.457 32.045 32.500 0.003 0.000 0.831 141 K HN 0.314 nan 8.250 nan 0.000 0.508 142 H N -1.980 117.092 119.070 0.003 0.000 3.680 142 H HA 0.147 4.703 4.556 0.000 0.000 0.260 142 H C 0.297 175.624 175.328 -0.000 0.000 1.183 142 H CA 0.590 56.641 56.048 0.005 0.000 1.159 142 H CB 1.249 31.019 29.762 0.013 0.000 1.567 142 H HN 0.402 nan 8.280 nan 0.000 0.648 143 S N 0.631 116.380 115.700 0.083 0.000 3.011 143 S HA -0.190 4.280 4.470 0.000 0.000 0.278 143 S C 0.536 175.157 174.600 0.035 0.000 1.300 143 S CA 0.433 58.657 58.200 0.039 0.000 1.248 143 S CB -1.319 61.893 63.200 0.020 0.000 1.517 143 S HN 0.136 nan 8.310 nan 0.000 0.685 144 L N 2.027 123.286 121.223 0.060 0.000 2.479 144 L HA 0.276 4.616 4.340 0.000 0.000 0.270 144 L C 0.553 177.408 176.870 -0.025 0.000 1.236 144 L CA 0.956 55.811 54.840 0.025 0.000 0.823 144 L CB 0.182 42.260 42.059 0.031 0.000 1.098 144 L HN 0.069 nan 8.230 nan 0.000 0.500 145 D N 0.318 120.693 120.400 -0.042 0.000 2.303 145 D HA 0.457 5.097 4.640 0.000 0.000 0.236 145 D C 0.600 176.808 176.300 -0.153 0.000 1.068 145 D CA 0.003 53.953 54.000 -0.083 0.000 0.830 145 D CB 1.764 42.533 40.800 -0.052 0.000 1.109 145 D HN 0.583 nan 8.370 nan 0.000 0.496 146 A N 2.084 124.733 122.820 -0.284 0.000 1.908 146 A HA -0.129 4.191 4.320 0.000 0.000 0.218 146 A C 1.308 178.714 177.584 -0.297 0.000 1.181 146 A CA 1.138 52.827 52.037 -0.580 0.000 0.627 146 A CB -0.509 18.077 19.000 -0.690 0.000 0.818 146 A HN 0.532 nan 8.150 nan 0.000 0.445 147 S N -1.439 114.165 115.700 -0.159 0.000 3.716 147 S HA 0.470 4.940 4.470 0.000 0.000 0.254 147 S C 0.315 174.901 174.600 -0.023 0.000 1.209 147 S CA 0.880 59.043 58.200 -0.062 0.000 1.026 147 S CB 0.006 63.177 63.200 -0.048 0.000 1.625 147 S HN 1.325 nan 8.310 nan 0.000 0.500 148 Q N 0.216 120.026 119.800 0.017 0.000 1.321 148 Q HA 0.336 4.676 4.340 0.000 0.000 0.129 148 Q C 0.525 176.586 176.000 0.103 0.000 0.724 148 Q CA 0.119 55.948 55.803 0.043 0.000 0.623 148 Q CB -0.933 27.819 28.738 0.023 0.000 1.107 148 Q HN 0.965 nan 8.270 nan 0.000 0.324 149 G N -0.939 107.983 108.800 0.203 0.000 3.099 149 G HA2 0.944 4.904 3.960 0.000 0.000 0.151 149 G HA3 0.944 4.904 3.960 0.000 0.000 0.151 149 G C 0.627 175.674 174.900 0.245 0.000 1.265 149 G CA 0.971 46.265 45.100 0.324 0.000 0.981 149 G HN 1.208 nan 8.290 nan 0.000 0.601 150 T N -2.489 112.183 114.554 0.197 0.000 2.564 150 T HA 0.760 5.110 4.350 0.000 0.000 0.265 150 T C 0.921 175.636 174.700 0.026 0.000 0.908 150 T CA 0.821 62.964 62.100 0.071 0.000 1.166 150 T CB 0.354 69.213 68.868 -0.016 0.000 1.497 150 T HN 1.143 nan 8.240 nan 0.000 0.484 151 A N -0.275 122.526 122.820 -0.033 0.000 2.265 151 A HA 0.556 4.876 4.320 0.000 0.000 0.226 151 A C 0.997 178.509 177.584 -0.119 0.000 1.937 151 A CA 1.670 53.684 52.037 -0.039 0.000 0.771 151 A CB -0.714 18.285 19.000 -0.002 0.000 1.421 151 A HN 1.708 nan 8.150 nan 0.000 0.570 152 T N 0.027 114.529 114.554 -0.087 0.000 3.580 152 T HA 0.140 4.490 4.350 0.000 0.000 0.402 152 T C 0.160 174.810 174.700 -0.084 0.000 0.765 152 T CA 0.998 63.042 62.100 -0.093 0.000 2.064 152 T CB -2.014 66.774 68.868 -0.133 0.000 1.724 152 T HN 2.005 nan 8.240 nan 0.000 0.719 153 G N 0.209 108.979 108.800 -0.051 0.000 2.554 153 G HA2 0.630 4.590 3.960 0.000 0.000 0.306 153 G HA3 0.630 4.590 3.960 0.000 0.000 0.306 153 G C -2.693 172.196 174.900 -0.019 0.000 1.320 153 G CA -0.570 44.508 45.100 -0.036 0.000 0.800 153 G HN 0.035 nan 8.290 nan 0.000 0.481 154 P HA 0.046 nan 4.420 nan 0.000 0.210 154 P C 0.675 177.975 177.300 0.000 0.000 1.191 154 P CA 1.160 64.257 63.100 -0.005 0.000 0.917 154 P CB 0.189 31.888 31.700 -0.002 0.000 0.778 155 R N -1.305 119.199 120.500 0.006 0.000 2.983 155 R HA 0.407 4.747 4.340 0.000 0.000 0.300 155 R C 0.148 176.459 176.300 0.017 0.000 1.367 155 R CA 0.175 56.281 56.100 0.010 0.000 1.564 155 R CB -0.139 30.167 30.300 0.010 0.000 1.314 155 R HN 0.249 nan 8.270 nan 0.000 0.622 156 G N 1.580 110.391 108.800 0.018 0.000 2.198 156 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 156 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 156 G C -0.029 174.903 174.900 0.053 0.000 1.025 156 G CA 0.124 45.243 45.100 0.032 0.000 0.769 156 G HN 0.449 nan 8.290 nan 0.000 0.507 157 I N 0.354 120.951 120.570 0.044 0.000 2.342 157 I HA 0.663 4.833 4.170 0.000 0.000 0.291 157 I C 0.237 176.405 176.117 0.085 0.000 1.010 157 I CA -1.922 59.419 61.300 0.069 0.000 1.308 157 I CB 0.358 38.383 38.000 0.042 0.000 1.400 157 I HN 0.127 nan 8.210 nan 0.000 0.488 158 F N 8.228 128.176 119.950 -0.004 0.000 2.462 158 F HA 0.258 4.785 4.527 -0.000 0.000 0.360 158 F C 0.926 176.722 175.800 -0.006 0.000 1.134 158 F CA -0.141 57.856 58.000 -0.005 0.000 1.148 158 F CB 0.025 39.022 39.000 -0.005 0.000 1.147 158 F HN 0.688 nan 8.300 nan 0.000 0.550 159 T N 1.825 116.295 114.554 -0.140 0.000 2.754 159 T HA 0.134 4.484 4.350 0.000 0.000 0.286 159 T C 1.431 176.111 174.700 -0.035 0.000 0.997 159 T CA -0.388 61.673 62.100 -0.065 0.000 0.982 159 T CB 1.204 70.010 68.868 -0.102 0.000 1.027 159 T HN 0.772 nan 8.240 nan 0.000 0.529 160 K N 0.618 121.018 120.400 -0.000 0.000 2.032 160 K HA -0.194 4.126 4.320 0.000 0.000 0.209 160 K C 2.243 178.829 176.600 -0.023 0.000 1.048 160 K CA 1.930 58.227 56.287 0.018 0.000 0.927 160 K CB -0.285 32.223 32.500 0.012 0.000 0.712 160 K HN 0.835 nan 8.250 nan 0.000 0.441 161 E N 0.198 120.361 120.200 -0.062 0.000 2.204 161 E HA -0.230 4.120 4.350 0.000 0.000 0.195 161 E C 1.264 177.777 176.600 -0.145 0.000 0.990 161 E CA 1.583 57.934 56.400 -0.082 0.000 0.821 161 E CB -0.298 29.355 29.700 -0.078 0.000 0.750 161 E HN 0.398 nan 8.360 nan 0.000 0.477 162 D N 1.471 121.712 120.400 -0.265 0.000 2.117 162 D HA -0.067 4.573 4.640 0.000 0.000 0.197 162 D C 2.038 178.116 176.300 -0.370 0.000 0.987 162 D CA 2.055 55.713 54.000 -0.569 0.000 0.829 162 D CB -0.110 39.967 40.800 -1.205 0.000 0.961 162 D HN 0.318 nan 8.370 nan 0.000 0.460 163 A N 0.183 122.997 122.820 -0.011 0.000 1.933 163 A HA -0.124 4.196 4.320 0.000 0.000 0.218 163 A C 2.036 179.663 177.584 0.072 0.000 1.175 163 A CA 0.790 53.010 52.037 0.304 0.000 0.628 163 A CB -0.537 18.616 19.000 0.256 0.000 0.814 163 A HN 0.215 nan 8.150 nan 0.000 0.444 164 L N -0.261 120.956 121.223 -0.011 0.000 2.017 164 L HA -0.194 4.146 4.340 0.000 0.000 0.208 164 L C 3.139 179.979 176.870 -0.050 0.000 1.073 164 L CA 2.510 57.320 54.840 -0.051 0.000 0.745 164 L CB -1.578 40.454 42.059 -0.045 0.000 0.894 164 L HN 0.576 nan 8.230 nan 0.000 0.432 165 K N 0.002 120.372 120.400 -0.050 0.000 2.218 165 K HA -0.161 4.159 4.320 0.000 0.000 0.205 165 K C 2.010 178.604 176.600 -0.011 0.000 1.046 165 K CA 1.708 57.969 56.287 -0.042 0.000 0.933 165 K CB -0.807 31.651 32.500 -0.070 0.000 0.728 165 K HN 0.424 nan 8.250 nan 0.000 0.454 166 L N 0.258 121.494 121.223 0.023 0.000 2.249 166 L HA -0.027 4.313 4.340 0.000 0.000 0.207 166 L C 2.741 179.603 176.870 -0.014 0.000 1.090 166 L CA 1.012 55.879 54.840 0.043 0.000 0.802 166 L CB -0.250 41.888 42.059 0.132 0.000 0.947 166 L HN 0.351 nan 8.230 nan 0.000 0.453 167 V N -2.702 117.161 119.914 -0.086 0.000 2.379 167 V HA -0.184 3.936 4.120 0.000 0.000 0.245 167 V C 2.583 178.620 176.094 -0.094 0.000 1.044 167 V CA 1.831 64.015 62.300 -0.192 0.000 1.036 167 V CB -1.366 30.129 31.823 -0.548 0.000 0.664 167 V HN 0.432 nan 8.190 nan 0.000 0.453 168 Q N 0.923 120.682 119.800 -0.069 0.000 2.049 168 Q HA 0.255 4.595 4.340 0.000 0.000 0.198 168 Q C 2.148 178.140 176.000 -0.012 0.000 0.971 168 Q CA 2.108 57.894 55.803 -0.029 0.000 0.833 168 Q CB -1.392 27.330 28.738 -0.026 0.000 0.896 168 Q HN 1.448 nan 8.270 nan 0.000 0.434 169 L N 0.044 121.260 121.223 -0.012 0.000 2.912 169 L HA 0.721 5.061 4.340 0.000 0.000 0.246 169 L C 1.549 178.422 176.870 0.006 0.000 1.371 169 L CA 1.462 56.301 54.840 -0.002 0.000 1.196 169 L CB -1.801 nan 42.059 nan 0.000 1.596 169 L HN 0.856 nan 8.230 nan 0.000 0.429 170 K N -2.009 118.396 120.400 0.009 0.000 2.398 170 K HA 0.480 4.800 4.320 0.000 0.000 0.176 170 K C 1.346 177.962 176.600 0.026 0.000 1.870 170 K CA 1.225 57.523 56.287 0.018 0.000 1.038 170 K CB -0.398 32.115 32.500 0.022 0.000 1.717 170 K HN 1.378 nan 8.250 nan 0.000 0.546 171 Q N 0.185 120.000 119.800 0.025 0.000 2.217 171 Q HA 0.586 4.926 4.340 0.000 0.000 0.217 171 Q C 1.487 177.501 176.000 0.024 0.000 0.844 171 Q CA 1.098 56.922 55.803 0.035 0.000 0.957 171 Q CB -0.047 28.724 28.738 0.055 0.000 1.127 171 Q HN 1.070 nan 8.270 nan 0.000 0.503 172 T N 0.000 114.564 114.554 0.016 0.000 3.816 172 T HA 0.000 4.350 4.350 0.000 0.000 0.228 172 T CA 0.000 62.107 62.100 0.012 0.000 1.349 172 T CB 0.000 68.872 68.868 0.007 0.000 0.612 172 T HN 0.000 nan 8.240 nan 0.000 0.658