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_M 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 0.000 176.336 176.300 0.060 0.000 0.893 130 R CA 0.000 56.116 56.100 0.027 0.000 0.921 130 R CB 0.000 30.316 30.300 0.026 0.000 0.687 131 L N 1.711 122.947 121.223 0.022 0.000 2.312 131 L HA 0.501 4.841 4.340 0.000 0.000 0.281 131 L C 0.592 177.509 176.870 0.078 0.000 1.070 131 L CA -0.804 54.072 54.840 0.060 0.000 0.805 131 L CB 1.668 43.712 42.059 -0.025 0.000 1.174 131 L HN 0.870 nan 8.230 nan 0.000 0.434 132 S N 3.330 119.101 115.700 0.118 0.000 2.603 132 S HA 0.453 4.923 4.470 0.000 0.000 0.268 132 S C -2.350 172.286 174.600 0.060 0.000 1.317 132 S CA -1.219 57.026 58.200 0.075 0.000 1.012 132 S CB 0.901 64.143 63.200 0.070 0.000 0.926 132 S HN 0.407 nan 8.310 nan 0.000 0.539 133 P HA 0.313 nan 4.420 nan 0.000 0.272 133 P C 0.717 178.040 177.300 0.038 0.000 1.240 133 P CA 0.942 64.061 63.100 0.032 0.000 0.791 133 P CB 0.769 32.482 31.700 0.023 0.000 0.978 134 A N 0.877 123.718 122.820 0.035 0.000 3.250 134 A HA -0.280 4.040 4.320 0.000 0.000 0.237 134 A C 1.851 179.465 177.584 0.051 0.000 0.676 134 A CA 1.662 53.721 52.037 0.037 0.000 1.294 134 A CB -2.804 16.214 19.000 0.030 0.000 1.250 134 A HN 0.629 nan 8.150 nan 0.000 0.686 135 A N -0.496 122.370 122.820 0.076 0.000 1.930 135 A HA 0.151 4.471 4.320 0.000 0.000 0.215 135 A C 1.945 179.586 177.584 0.095 0.000 1.176 135 A CA 2.087 54.202 52.037 0.130 0.000 0.632 135 A CB -0.429 18.715 19.000 0.240 0.000 0.819 135 A HN 0.969 nan 8.150 nan 0.000 0.445 136 R N 0.126 120.659 120.500 0.055 0.000 2.148 136 R HA -0.107 4.233 4.340 0.000 0.000 0.227 136 R C 1.999 178.313 176.300 0.023 0.000 1.103 136 R CA 1.526 57.634 56.100 0.013 0.000 0.983 136 R CB -0.319 29.983 30.300 0.003 0.000 0.874 136 R HN 0.621 nan 8.270 nan 0.000 0.451 137 N N 1.313 120.034 118.700 0.036 0.000 2.173 137 N HA -0.129 4.611 4.740 0.000 0.000 0.184 137 N C 2.002 177.549 175.510 0.061 0.000 1.025 137 N CA 1.641 54.716 53.050 0.041 0.000 0.852 137 N CB -0.027 38.482 38.487 0.038 0.000 0.998 137 N HN 0.468 nan 8.380 nan 0.000 0.427 138 I N -1.185 119.418 120.570 0.054 0.000 2.286 138 I HA -0.139 4.031 4.170 0.000 0.000 0.245 138 I C 2.256 178.410 176.117 0.063 0.000 1.104 138 I CA 0.805 62.133 61.300 0.047 0.000 1.397 138 I CB -0.560 37.421 38.000 -0.032 0.000 1.072 138 I HN -0.018 nan 8.210 nan 0.000 0.417 139 L N 1.072 122.324 121.223 0.049 0.000 2.012 139 L HA -0.213 4.127 4.340 0.000 0.000 0.210 139 L C 2.854 179.769 176.870 0.076 0.000 1.073 139 L CA 2.092 56.963 54.840 0.051 0.000 0.748 139 L CB -0.620 41.446 42.059 0.011 0.000 0.891 139 L HN 0.434 nan 8.230 nan 0.000 0.431 140 E N 0.648 120.882 120.200 0.057 0.000 2.204 140 E HA -0.220 4.130 4.350 0.000 0.000 0.194 140 E C 2.142 178.787 176.600 0.075 0.000 0.989 140 E CA 1.383 57.812 56.400 0.048 0.000 0.824 140 E CB 0.137 29.853 29.700 0.027 0.000 0.756 140 E HN 0.396 nan 8.360 nan 0.000 0.477 141 K N -0.097 120.384 120.400 0.134 0.000 2.459 141 K HA -0.040 4.280 4.320 0.000 0.000 0.193 141 K C 0.700 177.384 176.600 0.139 0.000 1.030 141 K CA 1.213 57.590 56.287 0.150 0.000 1.026 141 K CB -0.382 32.240 32.500 0.203 0.000 0.809 141 K HN 0.289 nan 8.250 nan 0.000 0.504 142 H N -1.234 117.842 119.070 0.011 0.000 3.230 142 H HA 0.287 4.843 4.556 0.000 0.000 0.259 142 H C 0.023 175.355 175.328 0.008 0.000 1.195 142 H CA -0.139 55.916 56.048 0.012 0.000 1.112 142 H CB 0.606 30.378 29.762 0.018 0.000 1.638 142 H HN 0.269 nan 8.280 nan 0.000 0.624 143 S N 1.059 116.815 115.700 0.094 0.000 3.550 143 S HA -0.175 4.295 4.470 0.000 0.000 0.372 143 S C 0.175 174.806 174.600 0.053 0.000 0.966 143 S CA 0.441 58.670 58.200 0.049 0.000 1.229 143 S CB -1.542 61.672 63.200 0.022 0.000 0.917 143 S HN 0.335 nan 8.310 nan 0.000 0.496 144 L N 0.104 121.363 121.223 0.060 0.000 2.391 144 L HA 0.854 5.194 4.340 0.000 0.000 0.266 144 L C 0.005 176.877 176.870 0.003 0.000 1.035 144 L CA -0.999 53.867 54.840 0.043 0.000 0.877 144 L CB 0.859 42.956 42.059 0.063 0.000 1.504 144 L HN 0.190 nan 8.230 nan 0.000 0.503 145 D N -1.441 118.951 120.400 -0.013 0.000 2.977 145 D HA 0.397 5.037 4.640 0.000 0.000 0.220 145 D C 0.182 176.417 176.300 -0.109 0.000 1.267 145 D CA -0.219 53.741 54.000 -0.066 0.000 0.884 145 D CB 2.204 42.976 40.800 -0.047 0.000 1.667 145 D HN 0.527 nan 8.370 nan 0.000 0.536 146 A N 2.369 125.018 122.820 -0.285 0.000 1.986 146 A HA -0.177 4.143 4.320 0.000 0.000 0.220 146 A C 1.997 179.483 177.584 -0.164 0.000 1.171 146 A CA 2.505 54.226 52.037 -0.527 0.000 0.640 146 A CB -0.713 17.707 19.000 -0.966 0.000 0.811 146 A HN 0.670 nan 8.150 nan 0.000 0.451 147 S N -1.277 114.357 115.700 -0.111 0.000 2.400 147 S HA -0.141 4.329 4.470 0.000 0.000 0.232 147 S C 1.968 176.575 174.600 0.012 0.000 1.025 147 S CA 1.661 59.840 58.200 -0.034 0.000 0.993 147 S CB -0.936 62.242 63.200 -0.035 0.000 0.808 147 S HN 0.990 nan 8.310 nan 0.000 0.478 148 Q N 1.053 120.862 119.800 0.015 0.000 2.482 148 Q HA 0.523 4.863 4.340 0.000 0.000 0.209 148 Q C 0.887 176.933 176.000 0.077 0.000 0.961 148 Q CA 0.794 56.620 55.803 0.039 0.000 0.945 148 Q CB -0.815 27.942 28.738 0.031 0.000 1.012 148 Q HN 0.901 nan 8.270 nan 0.000 0.515 149 G N -2.503 106.376 108.800 0.131 0.000 2.921 149 G HA2 0.735 4.695 3.960 0.000 0.000 0.291 149 G HA3 0.735 4.695 3.960 0.000 0.000 0.291 149 G C -0.368 174.670 174.900 0.229 0.000 1.370 149 G CA 0.244 45.461 45.100 0.195 0.000 0.847 149 G HN 0.713 nan 8.290 nan 0.000 0.532 150 T N -1.610 113.050 114.554 0.177 0.000 2.932 150 T HA 0.892 5.242 4.350 0.000 0.000 0.289 150 T C -0.221 174.513 174.700 0.057 0.000 1.039 150 T CA -0.189 61.986 62.100 0.125 0.000 1.024 150 T CB 1.596 70.487 68.868 0.039 0.000 1.090 150 T HN 1.665 nan 8.240 nan 0.000 0.496 151 A N 1.647 124.518 122.820 0.085 0.000 2.342 151 A HA 0.904 5.224 4.320 0.000 0.000 0.323 151 A C 0.344 177.904 177.584 -0.039 0.000 1.125 151 A CA -0.361 51.670 52.037 -0.009 0.000 0.785 151 A CB 0.855 19.987 19.000 0.221 0.000 1.221 151 A HN 0.942 nan 8.150 nan 0.000 0.463 152 T N -0.210 114.285 114.554 -0.099 0.000 2.584 152 T HA 0.871 5.221 4.350 0.000 0.000 0.273 152 T C 0.756 175.420 174.700 -0.060 0.000 0.978 152 T CA 0.280 62.343 62.100 -0.062 0.000 1.159 152 T CB 0.470 69.298 68.868 -0.067 0.000 1.556 152 T HN 2.492 nan 8.240 nan 0.000 0.472 153 G N 1.780 110.550 108.800 -0.050 0.000 2.488 153 G HA2 -0.108 3.852 3.960 0.000 0.000 0.237 153 G HA3 -0.108 3.852 3.960 0.000 0.000 0.237 153 G C -2.608 172.277 174.900 -0.024 0.000 1.209 153 G CA -0.364 44.711 45.100 -0.041 0.000 0.929 153 G HN 0.781 nan 8.290 nan 0.000 0.578 154 P HA 0.299 nan 4.420 nan 0.000 0.264 154 P C 0.775 178.073 177.300 -0.003 0.000 1.537 154 P CA 0.566 63.661 63.100 -0.009 0.000 1.189 154 P CB -0.426 31.270 31.700 -0.007 0.000 1.687 155 R N 0.528 121.027 120.500 -0.002 0.000 3.773 155 R HA -0.150 4.190 4.340 0.000 0.000 0.514 155 R C 0.740 177.046 176.300 0.010 0.000 0.241 155 R CA 1.013 57.115 56.100 0.004 0.000 1.604 155 R CB -1.720 28.584 30.300 0.006 0.000 1.012 155 R HN 0.578 nan 8.270 nan 0.000 0.561 156 G N 0.564 109.375 108.800 0.019 0.000 2.354 156 G HA2 0.443 4.403 3.960 0.000 0.000 0.266 156 G HA3 0.443 4.403 3.960 0.000 0.000 0.266 156 G C 0.350 175.277 174.900 0.044 0.000 1.242 156 G CA 0.226 45.346 45.100 0.034 0.000 0.923 156 G HN 0.530 nan 8.290 nan 0.000 0.476 157 I N 0.143 120.752 120.570 0.066 0.000 3.088 157 I HA 0.175 4.345 4.170 0.000 0.000 0.331 157 I C 0.123 176.329 176.117 0.148 0.000 1.254 157 I CA -1.367 59.984 61.300 0.084 0.000 0.831 157 I CB -1.369 36.659 38.000 0.047 0.000 2.672 157 I HN 0.417 nan 8.210 nan 0.000 0.820 158 F N 3.867 123.814 119.950 -0.005 0.000 2.019 158 F HA -0.170 4.357 4.527 0.000 0.000 0.116 158 F C 1.189 176.984 175.800 -0.008 0.000 0.997 158 F CA 1.237 59.233 58.000 -0.007 0.000 0.636 158 F CB -0.214 38.782 39.000 -0.006 0.000 0.624 158 F HN 0.626 nan 8.300 nan 0.000 0.763 159 T N 2.180 116.625 114.554 -0.181 0.000 2.754 159 T HA 0.175 4.525 4.350 0.000 0.000 0.286 159 T C 1.339 175.976 174.700 -0.105 0.000 0.997 159 T CA -0.104 61.936 62.100 -0.099 0.000 0.982 159 T CB 1.474 70.270 68.868 -0.121 0.000 1.027 159 T HN 0.751 nan 8.240 nan 0.000 0.529 160 K N 0.352 120.732 120.400 -0.033 0.000 2.026 160 K HA -0.189 4.131 4.320 0.000 0.000 0.208 160 K C 2.135 178.691 176.600 -0.073 0.000 1.048 160 K CA 1.866 58.145 56.287 -0.013 0.000 0.929 160 K CB -0.293 32.203 32.500 -0.007 0.000 0.713 160 K HN 0.764 nan 8.250 nan 0.000 0.439 161 E N 0.629 120.765 120.200 -0.106 0.000 2.085 161 E HA -0.189 4.161 4.350 0.000 0.000 0.194 161 E C 1.810 178.291 176.600 -0.199 0.000 0.994 161 E CA 1.606 57.932 56.400 -0.122 0.000 0.801 161 E CB -0.011 29.625 29.700 -0.107 0.000 0.743 161 E HN 0.371 nan 8.360 nan 0.000 0.453 162 D N -0.040 120.143 120.400 -0.362 0.000 2.149 162 D HA -0.151 4.489 4.640 0.000 0.000 0.198 162 D C 1.798 177.799 176.300 -0.498 0.000 0.990 162 D CA 1.330 54.950 54.000 -0.634 0.000 0.839 162 D CB -0.106 39.885 40.800 -1.348 0.000 0.948 162 D HN 0.204 nan 8.370 nan 0.000 0.460 163 A N 0.315 122.982 122.820 -0.256 0.000 1.970 163 A HA -0.034 4.286 4.320 0.000 0.000 0.216 163 A C 2.184 179.775 177.584 0.011 0.000 1.170 163 A CA 0.409 52.530 52.037 0.140 0.000 0.645 163 A CB -0.505 18.674 19.000 0.299 0.000 0.816 163 A HN 0.164 nan 8.150 nan 0.000 0.447 164 L N -0.170 121.020 121.223 -0.054 0.000 2.201 164 L HA -0.107 4.233 4.340 0.000 0.000 0.212 164 L C 2.914 179.750 176.870 -0.056 0.000 1.105 164 L CA 2.193 56.994 54.840 -0.066 0.000 0.775 164 L CB -0.343 41.678 42.059 -0.064 0.000 0.913 164 L HN 0.433 nan 8.230 nan 0.000 0.440 165 K N -1.072 119.291 120.400 -0.061 0.000 2.062 165 K HA -0.091 4.229 4.320 0.000 0.000 0.205 165 K C 1.846 178.437 176.600 -0.015 0.000 1.051 165 K CA 1.579 57.839 56.287 -0.045 0.000 0.941 165 K CB -1.151 31.311 32.500 -0.063 0.000 0.719 165 K HN 0.240 nan 8.250 nan 0.000 0.440 166 L N 0.399 121.629 121.223 0.011 0.000 2.456 166 L HA 0.046 4.386 4.340 0.000 0.000 0.224 166 L C 2.262 179.142 176.870 0.018 0.000 1.148 166 L CA 1.064 55.930 54.840 0.043 0.000 0.825 166 L CB 0.198 42.326 42.059 0.115 0.000 0.937 166 L HN 0.288 nan 8.230 nan 0.000 0.450 167 V N -1.355 118.546 119.914 -0.022 0.000 2.492 167 V HA -0.121 3.999 4.120 0.000 0.000 0.241 167 V C 2.587 178.673 176.094 -0.013 0.000 1.041 167 V CA 1.580 63.849 62.300 -0.050 0.000 1.057 167 V CB 0.314 32.023 31.823 -0.190 0.000 0.711 167 V HN 0.478 nan 8.190 nan 0.000 0.468 168 Q N -0.028 119.760 119.800 -0.020 0.000 2.135 168 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 168 Q C 1.705 177.708 176.000 0.005 0.000 0.981 168 Q CA 2.397 58.196 55.803 -0.006 0.000 0.856 168 Q CB -1.603 27.127 28.738 -0.013 0.000 0.902 168 Q HN 1.277 nan 8.270 nan 0.000 0.425 169 L N -0.412 120.813 121.223 0.005 0.000 2.873 169 L HA 0.766 5.106 4.340 0.000 0.000 0.236 169 L C 1.488 178.371 176.870 0.022 0.000 1.375 169 L CA 1.260 56.107 54.840 0.012 0.000 1.239 169 L CB -1.491 nan 42.059 nan 0.000 1.603 169 L HN 0.798 nan 8.230 nan 0.000 0.430 170 K N -1.681 118.735 120.400 0.028 0.000 3.055 170 K HA 0.425 4.745 4.320 0.000 0.000 0.190 170 K C 1.770 178.396 176.600 0.043 0.000 1.786 170 K CA 1.105 57.416 56.287 0.041 0.000 1.423 170 K CB -0.252 32.284 32.500 0.060 0.000 2.075 170 K HN 1.259 nan 8.250 nan 0.000 0.629 171 Q N 1.286 121.113 119.800 0.045 0.000 2.431 171 Q HA 0.495 4.835 4.340 0.000 0.000 0.210 171 Q C 1.270 177.286 176.000 0.027 0.000 0.958 171 Q CA 1.334 57.162 55.803 0.042 0.000 0.957 171 Q CB -1.180 27.587 28.738 0.049 0.000 1.007 171 Q HN 1.070 nan 8.270 nan 0.000 0.511 172 T N 0.000 114.568 114.554 0.023 0.000 3.816 172 T HA 0.000 4.350 4.350 0.000 0.000 0.228 172 T CA 0.000 62.110 62.100 0.016 0.000 1.349 172 T CB 0.000 68.876 68.868 0.013 0.000 0.612 172 T HN 0.000 nan 8.240 nan 0.000 0.658