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_O 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 0.000 176.338 176.300 0.064 0.000 0.893 130 R CA 0.000 56.118 56.100 0.029 0.000 0.921 130 R CB 0.000 30.326 30.300 0.044 0.000 0.687 131 L N 0.969 122.215 121.223 0.038 0.000 2.360 131 L HA 0.554 4.894 4.340 -0.000 0.000 0.271 131 L C 0.996 177.908 176.870 0.070 0.000 1.057 131 L CA -0.741 54.146 54.840 0.078 0.000 0.803 131 L CB 1.742 43.803 42.059 0.003 0.000 1.207 131 L HN 0.328 nan 8.230 nan 0.000 0.445 132 S N 1.233 116.989 115.700 0.095 0.000 2.652 132 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 132 S C -2.588 172.037 174.600 0.042 0.000 1.243 132 S CA -1.443 56.791 58.200 0.057 0.000 0.999 132 S CB 1.198 64.430 63.200 0.052 0.000 0.973 132 S HN 0.277 nan 8.310 nan 0.000 0.544 133 P HA 0.340 nan 4.420 nan 0.000 0.270 133 P C 0.792 178.102 177.300 0.016 0.000 1.223 133 P CA 1.132 64.241 63.100 0.015 0.000 0.785 133 P CB 0.373 32.078 31.700 0.009 0.000 0.923 134 A N 1.251 124.076 122.820 0.008 0.000 2.624 134 A HA -0.322 3.998 4.320 -0.000 0.000 0.235 134 A C 1.931 179.521 177.584 0.010 0.000 0.588 134 A CA 1.893 53.931 52.037 0.003 0.000 1.172 134 A CB -2.787 16.216 19.000 0.005 0.000 1.370 134 A HN 0.574 nan 8.150 nan 0.000 0.695 135 A N 0.395 123.240 122.820 0.041 0.000 1.898 135 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 135 A C 1.950 179.567 177.584 0.055 0.000 1.181 135 A CA 2.436 54.529 52.037 0.093 0.000 0.620 135 A CB -0.531 18.585 19.000 0.193 0.000 0.819 135 A HN 1.408 nan 8.150 nan 0.000 0.442 136 R N -0.221 120.291 120.500 0.020 0.000 2.193 136 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 136 R C 1.869 178.150 176.300 -0.032 0.000 1.055 136 R CA 1.221 57.308 56.100 -0.023 0.000 0.995 136 R CB -0.529 29.755 30.300 -0.027 0.000 0.893 136 R HN 0.530 nan 8.270 nan 0.000 0.459 137 N N 2.274 120.959 118.700 -0.025 0.000 2.047 137 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 137 N C 1.990 177.455 175.510 -0.074 0.000 1.055 137 N CA 2.132 55.160 53.050 -0.037 0.000 0.847 137 N CB -0.083 38.389 38.487 -0.026 0.000 1.038 137 N HN 0.464 nan 8.380 nan 0.000 0.427 138 I N -0.765 119.747 120.570 -0.096 0.000 2.335 138 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 138 I C 2.353 178.291 176.117 -0.297 0.000 1.129 138 I CA 1.039 62.212 61.300 -0.213 0.000 1.402 138 I CB -0.416 37.483 38.000 -0.168 0.000 1.069 138 I HN 0.048 nan 8.210 nan 0.000 0.424 139 L N 1.558 122.701 121.223 -0.134 0.000 1.994 139 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 139 L C 2.729 179.555 176.870 -0.072 0.000 1.071 139 L CA 2.235 57.023 54.840 -0.087 0.000 0.745 139 L CB -0.904 41.123 42.059 -0.054 0.000 0.892 139 L HN 0.409 nan 8.230 nan 0.000 0.431 140 E N -0.355 119.808 120.200 -0.062 0.000 2.118 140 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 140 E C 2.061 178.655 176.600 -0.009 0.000 0.992 140 E CA 1.759 58.140 56.400 -0.031 0.000 0.804 140 E CB -0.037 29.645 29.700 -0.030 0.000 0.741 140 E HN 0.452 nan 8.360 nan 0.000 0.458 141 K N 0.207 120.579 120.400 -0.046 0.000 2.515 141 K HA -0.125 4.195 4.320 -0.000 0.000 0.196 141 K C 0.969 177.710 176.600 0.236 0.000 1.038 141 K CA 1.739 58.039 56.287 0.022 0.000 0.967 141 K CB -0.772 31.696 32.500 -0.052 0.000 0.780 141 K HN 0.557 nan 8.250 nan 0.000 0.483 142 H N -1.148 117.927 119.070 0.008 0.000 3.052 142 H HA 0.107 4.663 4.556 -0.000 0.000 0.257 142 H C 0.884 176.214 175.328 0.004 0.000 1.193 142 H CA 0.129 56.182 56.048 0.009 0.000 1.072 142 H CB 0.861 30.632 29.762 0.016 0.000 1.685 142 H HN 0.529 nan 8.280 nan 0.000 0.630 143 S N 0.032 115.795 115.700 0.105 0.000 3.002 143 S HA -0.275 4.195 4.470 -0.000 0.000 0.289 143 S C 0.504 175.125 174.600 0.036 0.000 1.309 143 S CA 0.629 58.858 58.200 0.048 0.000 1.195 143 S CB -2.336 60.887 63.200 0.039 0.000 1.433 143 S HN 0.344 nan 8.310 nan 0.000 0.711 144 L N 1.552 122.813 121.223 0.064 0.000 2.516 144 L HA 0.303 4.643 4.340 -0.000 0.000 0.288 144 L C 0.736 177.599 176.870 -0.010 0.000 1.246 144 L CA 0.473 55.339 54.840 0.044 0.000 0.844 144 L CB 0.023 42.132 42.059 0.084 0.000 1.106 144 L HN 0.250 nan 8.230 nan 0.000 0.509 145 D N 0.137 120.521 120.400 -0.027 0.000 2.308 145 D HA 0.392 5.032 4.640 -0.000 0.000 0.242 145 D C 0.591 176.806 176.300 -0.141 0.000 1.059 145 D CA -0.073 53.879 54.000 -0.079 0.000 0.830 145 D CB 1.949 42.717 40.800 -0.053 0.000 1.161 145 D HN 0.529 nan 8.370 nan 0.000 0.494 146 A N 2.519 125.156 122.820 -0.304 0.000 1.986 146 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 146 A C 2.093 179.513 177.584 -0.273 0.000 1.171 146 A CA 1.905 53.572 52.037 -0.617 0.000 0.640 146 A CB -0.603 17.872 19.000 -0.874 0.000 0.811 146 A HN 0.520 nan 8.150 nan 0.000 0.451 147 S N -1.470 114.141 115.700 -0.147 0.000 2.465 147 S HA -0.127 4.343 4.470 -0.000 0.000 0.241 147 S C 2.053 176.653 174.600 0.000 0.000 1.000 147 S CA 1.854 60.022 58.200 -0.053 0.000 0.964 147 S CB -0.392 62.781 63.200 -0.045 0.000 0.763 147 S HN 0.870 nan 8.310 nan 0.000 0.512 148 Q N -0.117 119.689 119.800 0.010 0.000 2.424 148 Q HA 0.452 4.792 4.340 -0.000 0.000 0.204 148 Q C 1.131 177.191 176.000 0.099 0.000 0.933 148 Q CA 0.826 56.657 55.803 0.048 0.000 0.929 148 Q CB -0.514 28.249 28.738 0.041 0.000 1.037 148 Q HN 0.700 nan 8.270 nan 0.000 0.511 149 G N -1.510 107.398 108.800 0.180 0.000 3.122 149 G HA2 0.687 4.647 3.960 -0.000 0.000 0.180 149 G HA3 0.687 4.647 3.960 -0.000 0.000 0.180 149 G C -0.088 174.966 174.900 0.257 0.000 1.279 149 G CA 0.336 45.586 45.100 0.250 0.000 0.987 149 G HN 0.842 nan 8.290 nan 0.000 0.589 150 T N -1.483 113.200 114.554 0.215 0.000 2.893 150 T HA 0.757 5.107 4.350 -0.000 0.000 0.293 150 T C -0.468 174.247 174.700 0.024 0.000 1.027 150 T CA -0.094 62.084 62.100 0.129 0.000 0.988 150 T CB 1.574 70.463 68.868 0.035 0.000 1.043 150 T HN 1.382 nan 8.240 nan 0.000 0.461 151 A N 2.706 125.590 122.820 0.107 0.000 2.260 151 A HA 0.756 5.076 4.320 -0.000 0.000 0.312 151 A C 0.792 178.360 177.584 -0.026 0.000 1.321 151 A CA 0.140 52.206 52.037 0.049 0.000 0.928 151 A CB -0.421 18.707 19.000 0.213 0.000 1.158 151 A HN 1.347 nan 8.150 nan 0.000 0.542 152 T N -0.254 114.238 114.554 -0.102 0.000 2.762 152 T HA 0.928 5.278 4.350 -0.000 0.000 0.272 152 T C 0.617 175.281 174.700 -0.061 0.000 0.982 152 T CA 0.217 62.275 62.100 -0.069 0.000 1.013 152 T CB 1.303 70.122 68.868 -0.082 0.000 1.309 152 T HN 2.448 nan 8.240 nan 0.000 0.572 153 G N 0.912 109.685 108.800 -0.045 0.000 2.501 153 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.213 153 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.213 153 G C -2.245 172.644 174.900 -0.019 0.000 1.158 153 G CA 0.067 45.146 45.100 -0.035 0.000 1.079 153 G HN 0.788 nan 8.290 nan 0.000 0.586 154 P HA 0.040 nan 4.420 nan 0.000 0.206 154 P C 0.613 177.913 177.300 -0.001 0.000 1.209 154 P CA 2.023 65.119 63.100 -0.006 0.000 0.923 154 P CB -0.047 31.651 31.700 -0.004 0.000 0.761 155 R N -1.028 119.475 120.500 0.004 0.000 2.674 155 R HA 0.527 4.867 4.340 -0.000 0.000 0.270 155 R C 0.505 176.815 176.300 0.016 0.000 1.492 155 R CA 0.050 56.155 56.100 0.009 0.000 1.624 155 R CB -0.350 29.954 30.300 0.008 0.000 1.307 155 R HN 0.377 nan 8.270 nan 0.000 0.683 156 G N 1.137 109.949 108.800 0.020 0.000 2.176 156 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 156 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 156 G C 0.071 175.005 174.900 0.057 0.000 0.979 156 G CA 0.029 45.150 45.100 0.036 0.000 0.641 156 G HN 0.384 nan 8.290 nan 0.000 0.530 157 I N 0.400 120.998 120.570 0.046 0.000 2.692 157 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 157 I C 1.364 177.539 176.117 0.095 0.000 1.159 157 I CA -0.460 60.882 61.300 0.070 0.000 1.423 157 I CB 0.446 38.470 38.000 0.040 0.000 1.380 157 I HN 0.099 nan 8.210 nan 0.000 0.580 158 F N 3.793 123.739 119.950 -0.005 0.000 2.748 158 F HA 0.000 4.527 4.527 0.000 0.000 0.299 158 F C 1.465 177.261 175.800 -0.007 0.000 1.154 158 F CA 0.558 58.555 58.000 -0.006 0.000 1.446 158 F CB 0.062 39.058 39.000 -0.007 0.000 1.112 158 F HN 0.687 nan 8.300 nan 0.000 0.584 159 T N 0.307 114.861 114.554 0.000 0.000 0.541 159 T HA -0.384 3.966 4.350 -0.000 0.000 0.774 159 T C 1.208 175.875 174.700 -0.055 0.000 0.992 159 T CA 1.080 63.150 62.100 -0.050 0.000 4.077 159 T CB -0.178 68.628 68.868 -0.104 0.000 2.303 159 T HN 0.628 nan 8.240 nan 0.000 0.398 160 K N 1.330 121.713 120.400 -0.029 0.000 2.057 160 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 160 K C 2.187 178.754 176.600 -0.054 0.000 1.050 160 K CA 1.977 58.255 56.287 -0.015 0.000 0.935 160 K CB -0.139 32.355 32.500 -0.010 0.000 0.715 160 K HN 0.729 nan 8.250 nan 0.000 0.439 161 E N 0.646 120.794 120.200 -0.085 0.000 2.051 161 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 161 E C 1.672 178.174 176.600 -0.163 0.000 0.991 161 E CA 1.411 57.752 56.400 -0.098 0.000 0.799 161 E CB -0.074 29.572 29.700 -0.091 0.000 0.748 161 E HN 0.407 nan 8.360 nan 0.000 0.449 162 D N 0.490 120.700 120.400 -0.317 0.000 2.178 162 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 162 D C 1.814 177.863 176.300 -0.418 0.000 0.980 162 D CA 1.124 54.795 54.000 -0.549 0.000 0.842 162 D CB -0.127 39.971 40.800 -1.169 0.000 0.948 162 D HN 0.161 nan 8.370 nan 0.000 0.472 163 A N 0.925 123.635 122.820 -0.184 0.000 1.897 163 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 163 A C 2.196 179.827 177.584 0.080 0.000 1.181 163 A CA 0.546 52.687 52.037 0.174 0.000 0.620 163 A CB -0.403 18.731 19.000 0.222 0.000 0.821 163 A HN 0.101 nan 8.150 nan 0.000 0.443 164 L N -0.067 121.165 121.223 0.015 0.000 1.976 164 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 164 L C 3.179 180.065 176.870 0.027 0.000 1.071 164 L CA 2.653 57.508 54.840 0.024 0.000 0.746 164 L CB -1.601 40.459 42.059 0.002 0.000 0.890 164 L HN 0.555 nan 8.230 nan 0.000 0.432 165 K N -0.011 120.385 120.400 -0.007 0.000 2.127 165 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 165 K C 2.144 178.761 176.600 0.028 0.000 1.047 165 K CA 1.971 58.256 56.287 -0.003 0.000 0.927 165 K CB -1.202 31.276 32.500 -0.036 0.000 0.716 165 K HN 0.381 nan 8.250 nan 0.000 0.450 166 L N 0.207 121.462 121.223 0.054 0.000 2.056 166 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 166 L C 2.536 179.465 176.870 0.099 0.000 1.078 166 L CA 1.010 55.909 54.840 0.098 0.000 0.749 166 L CB -0.121 42.045 42.059 0.178 0.000 0.901 166 L HN 0.286 nan 8.230 nan 0.000 0.433 167 V N -0.281 119.702 119.914 0.114 0.000 2.407 167 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 167 V C 3.029 179.170 176.094 0.079 0.000 1.055 167 V CA 2.239 64.623 62.300 0.139 0.000 1.049 167 V CB -1.176 30.767 31.823 0.199 0.000 0.662 167 V HN 0.680 nan 8.190 nan 0.000 0.455 168 Q N -0.314 119.521 119.800 0.058 0.000 2.167 168 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 168 Q C 2.149 178.167 176.000 0.030 0.000 0.970 168 Q CA 2.050 57.874 55.803 0.035 0.000 0.855 168 Q CB -1.337 27.416 28.738 0.025 0.000 0.911 168 Q HN 0.822 nan 8.270 nan 0.000 0.438 169 L N -0.806 120.440 121.223 0.038 0.000 2.675 169 L HA 0.524 4.864 4.340 -0.000 0.000 0.238 169 L C 2.396 179.286 176.870 0.034 0.000 1.155 169 L CA 2.104 56.965 54.840 0.035 0.000 0.881 169 L CB -1.836 nan 42.059 nan 0.000 1.008 169 L HN 0.766 nan 8.230 nan 0.000 0.443 170 K N -2.070 118.351 120.400 0.035 0.000 2.502 170 K HA 0.475 4.795 4.320 -0.000 0.000 0.211 170 K C 2.037 178.641 176.600 0.007 0.000 1.259 170 K CA 1.418 57.720 56.287 0.025 0.000 0.983 170 K CB -0.458 32.063 32.500 0.036 0.000 1.054 170 K HN 0.822 nan 8.250 nan 0.000 0.572 171 Q N 0.633 120.438 119.800 0.009 0.000 1.916 171 Q HA 0.204 4.544 4.340 -0.000 0.000 0.203 171 Q C 2.170 178.169 176.000 -0.001 0.000 0.983 171 Q CA 2.163 57.965 55.803 -0.002 0.000 0.846 171 Q CB -1.678 27.063 28.738 0.005 0.000 0.909 171 Q HN 0.904 nan 8.270 nan 0.000 0.427 172 T N 0.000 114.556 114.554 0.004 0.000 3.816 172 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 172 T CA 0.000 62.102 62.100 0.003 0.000 1.349 172 T CB 0.000 68.871 68.868 0.004 0.000 0.612 172 T HN 0.000 nan 8.240 nan 0.000 0.658