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 3k6t_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXEATVE DATA SEQUENCE YLADLVKEKK HLTLFPHMFS NVERLLDDEI GRVRVALFQ 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.607 174.600 0.012 0.000 1.055 -1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 -1 S CB 0.000 63.235 63.200 0.059 0.000 0.593 145 A N 1.824 124.724 122.820 0.133 0.000 2.302 145 A HA 0.629 4.950 4.320 0.002 0.000 0.295 145 A C 0.064 177.712 177.584 0.107 0.000 1.235 145 A CA 0.499 52.641 52.037 0.175 0.000 0.876 145 A CB 0.159 19.215 19.000 0.094 0.000 1.133 145 A HN 0.702 nan 8.150 nan 0.000 0.533 146 T N -1.088 113.563 114.554 0.161 0.000 2.896 146 T HA 0.448 4.798 4.350 0.002 0.000 0.297 146 T C 0.770 175.512 174.700 0.070 0.000 1.108 146 T CA -0.138 62.011 62.100 0.080 0.000 1.004 146 T CB 0.958 69.879 68.868 0.087 0.000 1.159 146 T HN 0.452 nan 8.240 nan 0.000 0.499 147 V N 0.999 120.919 119.914 0.011 0.000 2.490 147 V HA -0.079 4.042 4.120 0.002 0.000 0.250 147 V C 2.536 178.640 176.094 0.016 0.000 1.061 147 V CA 1.857 64.155 62.300 -0.004 0.000 1.064 147 V CB -1.197 30.616 31.823 -0.016 0.000 0.670 147 V HN 0.890 nan 8.190 nan 0.000 0.461 148 E N -0.463 119.763 120.200 0.044 0.000 2.072 148 E HA -0.186 4.165 4.350 0.002 0.000 0.191 148 E C 2.028 178.678 176.600 0.083 0.000 0.985 148 E CA 1.319 57.750 56.400 0.053 0.000 0.801 148 E CB -0.454 29.283 29.700 0.062 0.000 0.750 148 E HN 0.718 nan 8.360 nan 0.000 0.452 149 Y N 0.796 121.068 120.300 -0.046 0.000 2.163 149 Y HA -0.144 4.408 4.550 0.003 0.000 0.288 149 Y C 2.018 177.852 175.900 -0.110 0.000 1.136 149 Y CA 0.992 59.023 58.100 -0.116 0.000 1.147 149 Y CB -0.559 37.802 38.460 -0.165 0.000 0.987 149 Y HN 0.107 nan 8.280 nan 0.000 0.509 150 L N 0.867 121.999 121.223 -0.152 0.000 2.013 150 L HA -0.161 4.180 4.340 0.002 0.000 0.212 150 L C 2.446 179.212 176.870 -0.174 0.000 1.073 150 L CA 2.359 57.070 54.840 -0.215 0.000 0.753 150 L CB -1.475 40.528 42.059 -0.094 0.000 0.890 150 L HN 0.265 nan 8.230 nan 0.000 0.432 151 A N -0.868 121.894 122.820 -0.097 0.000 1.908 151 A HA -0.233 4.088 4.320 0.002 0.000 0.218 151 A C 2.006 179.530 177.584 -0.101 0.000 1.181 151 A CA 1.928 53.919 52.037 -0.078 0.000 0.627 151 A CB -0.901 18.077 19.000 -0.036 0.000 0.818 151 A HN 0.557 nan 8.150 nan 0.000 0.445 152 D N 0.049 120.391 120.400 -0.096 0.000 2.144 152 D HA -0.114 4.527 4.640 0.002 0.000 0.199 152 D C 1.953 178.158 176.300 -0.158 0.000 0.984 152 D CA 1.052 54.998 54.000 -0.091 0.000 0.834 152 D CB -0.351 40.431 40.800 -0.030 0.000 0.955 152 D HN 0.474 nan 8.370 nan 0.000 0.465 153 L N 0.217 121.283 121.223 -0.261 0.000 2.027 153 L HA -0.136 4.205 4.340 0.002 0.000 0.206 153 L C 2.571 179.317 176.870 -0.207 0.000 1.074 153 L CA 0.620 55.292 54.840 -0.280 0.000 0.745 153 L CB -0.420 41.385 42.059 -0.423 0.000 0.898 153 L HN -0.065 nan 8.230 nan 0.000 0.433 154 V N 0.111 119.912 119.914 -0.188 0.000 2.343 154 V HA -0.312 3.809 4.120 0.002 0.000 0.247 154 V C 2.586 178.564 176.094 -0.193 0.000 1.051 154 V CA 1.890 64.095 62.300 -0.158 0.000 1.036 154 V CB -0.522 31.228 31.823 -0.122 0.000 0.654 154 V HN 0.439 nan 8.190 nan 0.000 0.451 155 K N 0.136 120.411 120.400 -0.207 0.000 2.032 155 K HA -0.235 4.086 4.320 0.002 0.000 0.209 155 K C 2.121 178.410 176.600 -0.518 0.000 1.048 155 K CA 1.987 58.084 56.287 -0.317 0.000 0.927 155 K CB -0.157 32.226 32.500 -0.195 0.000 0.712 155 K HN 0.558 nan 8.250 nan 0.000 0.441 156 E N 0.345 120.369 120.200 -0.293 0.000 2.106 156 E HA -0.207 4.144 4.350 0.002 0.000 0.192 156 E C 2.019 178.506 176.600 -0.188 0.000 0.984 156 E CA 0.997 57.275 56.400 -0.202 0.000 0.806 156 E CB 0.020 29.662 29.700 -0.098 0.000 0.750 156 E HN 0.302 nan 8.360 nan 0.000 0.458 157 K N 1.254 121.544 120.400 -0.184 0.000 2.057 157 K HA -0.173 4.148 4.320 0.002 0.000 0.207 157 K C 1.912 178.433 176.600 -0.132 0.000 1.049 157 K CA 1.071 57.280 56.287 -0.131 0.000 0.931 157 K CB 0.184 32.614 32.500 -0.117 0.000 0.714 157 K HN -0.142 nan 8.250 nan 0.000 0.440 158 K N 0.412 120.691 120.400 -0.201 0.000 2.103 158 K HA -0.163 4.158 4.320 0.002 0.000 0.207 158 K C 1.982 178.545 176.600 -0.061 0.000 1.048 158 K CA 1.708 57.903 56.287 -0.155 0.000 0.930 158 K CB -0.584 31.808 32.500 -0.179 0.000 0.716 158 K HN 0.569 nan 8.250 nan 0.000 0.444 159 H N -0.019 119.025 119.070 -0.043 0.000 2.363 159 H HA 0.066 4.622 4.556 0.001 0.000 0.301 159 H C 2.212 177.533 175.328 -0.012 0.000 1.074 159 H CA 0.572 56.608 56.048 -0.020 0.000 1.354 159 H CB 0.074 29.844 29.762 0.013 0.000 1.397 159 H HN -0.032 nan 8.280 nan 0.000 0.516 160 L N 0.870 122.154 121.223 0.102 0.000 2.217 160 L HA -0.112 4.228 4.340 0.002 0.000 0.211 160 L C 2.290 179.195 176.870 0.059 0.000 1.107 160 L CA 1.237 56.143 54.840 0.109 0.000 0.783 160 L CB -0.232 41.831 42.059 0.007 0.000 0.919 160 L HN 0.468 nan 8.230 nan 0.000 0.442 161 T N -2.794 111.735 114.554 -0.042 0.000 3.098 161 T HA -0.101 4.250 4.350 0.002 0.000 0.266 161 T C 1.658 176.248 174.700 -0.183 0.000 1.145 161 T CA 0.501 62.556 62.100 -0.076 0.000 1.092 161 T CB -0.390 68.432 68.868 -0.077 0.000 0.908 161 T HN 0.269 nan 8.240 nan 0.000 0.526 162 L N -0.662 120.329 121.223 -0.388 0.000 2.362 162 L HA 0.174 4.515 4.340 0.002 0.000 0.219 162 L C 0.208 176.587 176.870 -0.818 0.000 1.134 162 L CA 0.748 55.144 54.840 -0.740 0.000 0.807 162 L CB -0.365 40.991 42.059 -1.172 0.000 0.927 162 L HN 0.284 nan 8.230 nan 0.000 0.447 163 F N -1.700 118.306 119.950 0.093 0.000 2.584 163 F HA 0.338 4.868 4.527 0.004 0.000 0.328 163 F C -1.894 173.934 175.800 0.046 0.000 1.407 163 F CA -2.070 55.997 58.000 0.111 0.000 1.145 163 F CB -0.005 39.157 39.000 0.271 0.000 1.440 163 F HN -0.188 nan 8.300 nan 0.000 0.580 164 P HA -0.124 nan 4.420 nan 0.000 0.221 164 P C 1.252 178.439 177.300 -0.187 0.000 1.150 164 P CA 1.536 64.533 63.100 -0.171 0.000 0.800 164 P CB 0.079 31.546 31.700 -0.389 0.000 0.787 165 H N -2.150 116.960 119.070 0.066 0.000 2.551 165 H HA 0.243 4.798 4.556 -0.001 0.000 0.266 165 H C 1.727 177.019 175.328 -0.060 0.000 0.964 165 H CA 0.705 56.759 56.048 0.010 0.000 1.180 165 H CB -0.070 29.698 29.762 0.010 0.000 1.408 165 H HN 0.240 nan 8.280 nan 0.000 0.563 166 M N -0.651 118.918 119.600 -0.052 0.000 2.571 166 M HA 0.102 4.583 4.480 0.002 0.000 0.259 166 M C -0.265 175.672 176.300 -0.605 0.000 1.205 166 M CA 0.835 55.894 55.300 -0.402 0.000 1.138 166 M CB 0.687 32.893 32.600 -0.658 0.000 1.329 166 M HN -0.072 nan 8.290 nan 0.000 0.503 167 F N 0.363 120.360 119.950 0.078 0.000 2.841 167 F HA 0.337 4.864 4.527 0.000 0.000 0.358 167 F C 1.693 177.517 175.800 0.040 0.000 1.261 167 F CA -0.359 57.677 58.000 0.060 0.000 1.233 167 F CB -0.278 38.773 39.000 0.085 0.000 1.008 167 F HN 0.158 nan 8.300 nan 0.000 0.507 168 S N -0.611 115.170 115.700 0.134 0.000 2.368 168 S HA -0.187 4.284 4.470 0.002 0.000 0.225 168 S C 1.828 176.479 174.600 0.086 0.000 1.030 168 S CA 1.353 59.605 58.200 0.087 0.000 0.999 168 S CB -0.213 63.018 63.200 0.052 0.000 0.844 168 S HN 0.413 nan 8.310 nan 0.000 0.459 169 N N 1.376 120.130 118.700 0.091 0.000 2.171 169 N HA 0.026 4.767 4.740 0.002 0.000 0.184 169 N C 1.860 177.419 175.510 0.082 0.000 1.021 169 N CA 1.217 54.311 53.050 0.075 0.000 0.854 169 N CB -0.592 37.935 38.487 0.066 0.000 0.994 169 N HN 0.282 nan 8.380 nan 0.000 0.426 170 V N 2.147 122.135 119.914 0.123 0.000 2.332 170 V HA -0.218 3.903 4.120 0.002 0.000 0.248 170 V C 2.101 178.231 176.094 0.061 0.000 1.055 170 V CA 1.641 64.001 62.300 0.099 0.000 1.038 170 V CB -0.409 31.495 31.823 0.135 0.000 0.651 170 V HN 0.309 nan 8.190 nan 0.000 0.450 171 E N -0.499 119.752 120.200 0.085 0.000 2.085 171 E HA -0.275 4.076 4.350 0.002 0.000 0.194 171 E C 2.422 179.035 176.600 0.021 0.000 0.994 171 E CA 1.428 57.856 56.400 0.045 0.000 0.801 171 E CB -0.200 29.535 29.700 0.058 0.000 0.743 171 E HN 0.456 nan 8.360 nan 0.000 0.453 172 R N 0.821 121.339 120.500 0.030 0.000 2.075 172 R HA -0.109 4.232 4.340 0.002 0.000 0.232 172 R C 2.332 178.641 176.300 0.014 0.000 1.126 172 R CA 0.922 57.033 56.100 0.019 0.000 0.963 172 R CB -0.157 30.158 30.300 0.025 0.000 0.858 172 R HN 0.144 nan 8.270 nan 0.000 0.435 173 L N 0.710 121.945 121.223 0.021 0.000 2.079 173 L HA -0.205 4.136 4.340 0.002 0.000 0.210 173 L C 2.442 179.313 176.870 0.002 0.000 1.081 173 L CA 0.661 55.512 54.840 0.017 0.000 0.752 173 L CB -0.457 41.618 42.059 0.026 0.000 0.896 173 L HN 0.272 nan 8.230 nan 0.000 0.433 174 L N -0.194 121.023 121.223 -0.010 0.000 2.072 174 L HA -0.169 4.172 4.340 0.002 0.000 0.205 174 L C 2.080 178.921 176.870 -0.049 0.000 1.079 174 L CA 1.799 56.615 54.840 -0.040 0.000 0.752 174 L CB -0.680 41.349 42.059 -0.050 0.000 0.906 174 L HN 0.166 nan 8.230 nan 0.000 0.436 175 D N -0.129 120.252 120.400 -0.032 0.000 2.123 175 D HA -0.196 4.445 4.640 0.002 0.000 0.196 175 D C 1.749 178.034 176.300 -0.025 0.000 0.992 175 D CA 1.486 55.467 54.000 -0.032 0.000 0.833 175 D CB -0.170 40.619 40.800 -0.019 0.000 0.954 175 D HN 0.389 nan 8.370 nan 0.000 0.455 176 D N 0.271 120.663 120.400 -0.012 0.000 2.104 176 D HA -0.158 4.483 4.640 0.002 0.000 0.194 176 D C 2.013 178.311 176.300 -0.004 0.000 0.994 176 D CA 0.977 54.976 54.000 -0.002 0.000 0.830 176 D CB -0.221 40.585 40.800 0.009 0.000 0.959 176 D HN 0.232 nan 8.370 nan 0.000 0.452 177 E N 0.438 120.629 120.200 -0.015 0.000 2.072 177 E HA -0.073 4.278 4.350 0.002 0.000 0.191 177 E C 2.156 178.716 176.600 -0.066 0.000 0.985 177 E CA 0.567 56.955 56.400 -0.020 0.000 0.801 177 E CB -0.294 29.390 29.700 -0.028 0.000 0.750 177 E HN 0.255 nan 8.360 nan 0.000 0.452 178 I N 0.184 120.696 120.570 -0.096 0.000 2.163 178 I HA -0.238 3.933 4.170 0.002 0.000 0.243 178 I C 2.369 178.456 176.117 -0.049 0.000 1.085 178 I CA 1.405 62.641 61.300 -0.108 0.000 1.347 178 I CB -0.645 37.294 38.000 -0.101 0.000 1.044 178 I HN 0.304 nan 8.210 nan 0.000 0.408 179 G N 0.323 109.108 108.800 -0.025 0.000 2.421 179 G HA2 -0.285 3.676 3.960 0.002 0.000 0.216 179 G HA3 -0.285 3.676 3.960 0.002 0.000 0.216 179 G C 1.765 176.677 174.900 0.019 0.000 1.171 179 G CA 0.757 45.857 45.100 -0.000 0.000 0.775 179 G HN 0.274 nan 8.290 nan 0.000 0.543 180 R N -0.149 120.362 120.500 0.019 0.000 2.083 180 R HA -0.070 4.271 4.340 0.002 0.000 0.237 180 R C 2.638 178.969 176.300 0.052 0.000 1.137 180 R CA 1.762 57.886 56.100 0.039 0.000 0.951 180 R CB -0.477 29.851 30.300 0.047 0.000 0.851 180 R HN 0.263 nan 8.270 nan 0.000 0.434 181 V N 0.963 120.902 119.914 0.042 0.000 2.358 181 V HA -0.209 3.912 4.120 0.002 0.000 0.246 181 V C 2.592 178.714 176.094 0.047 0.000 1.047 181 V CA 2.034 64.367 62.300 0.055 0.000 1.035 181 V CB -0.642 31.190 31.823 0.015 0.000 0.658 181 V HN 0.409 nan 8.190 nan 0.000 0.452 182 R N -0.140 120.390 120.500 0.050 0.000 2.081 182 R HA -0.141 4.200 4.340 0.002 0.000 0.235 182 R C 2.221 178.650 176.300 0.215 0.000 1.131 182 R CA 1.760 57.930 56.100 0.118 0.000 0.960 182 R CB -0.307 30.052 30.300 0.099 0.000 0.856 182 R HN 0.387 nan 8.270 nan 0.000 0.436 183 V N 1.071 121.075 119.914 0.150 0.000 2.295 183 V HA -0.235 3.886 4.120 0.002 0.000 0.246 183 V C 2.515 178.706 176.094 0.162 0.000 1.049 183 V CA 1.951 64.350 62.300 0.166 0.000 1.024 183 V CB -0.821 31.057 31.823 0.092 0.000 0.648 183 V HN 0.560 nan 8.190 nan 0.000 0.447 184 A N -0.180 122.696 122.820 0.093 0.000 1.908 184 A HA -0.214 4.106 4.320 0.002 0.000 0.218 184 A C 2.196 179.777 177.584 -0.004 0.000 1.181 184 A CA 1.960 54.029 52.037 0.053 0.000 0.627 184 A CB -0.692 18.338 19.000 0.049 0.000 0.818 184 A HN 0.525 nan 8.150 nan 0.000 0.445 185 L N -2.207 118.964 121.223 -0.085 0.000 2.189 185 L HA -0.194 4.147 4.340 0.002 0.000 0.214 185 L C 1.459 178.010 176.870 -0.532 0.000 1.097 185 L CA 1.144 55.774 54.840 -0.351 0.000 0.764 185 L CB -0.393 41.321 42.059 -0.576 0.000 0.900 185 L HN 0.464 nan 8.230 nan 0.000 0.436 186 F N -1.525 118.435 119.950 0.016 0.000 2.639 186 F HA 0.246 4.774 4.527 0.001 0.000 0.302 186 F C 1.013 176.819 175.800 0.011 0.000 1.097 186 F CA -0.277 57.730 58.000 0.011 0.000 1.294 186 F CB 0.151 39.155 39.000 0.007 0.000 1.027 186 F HN 0.030 nan 8.300 nan 0.000 0.550 187 Q N 0.000 119.866 119.800 0.111 0.000 2.315 187 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 187 Q CA 0.000 55.849 55.803 0.078 0.000 1.022 187 Q CB 0.000 28.784 28.738 0.077 0.000 1.108 187 Q HN 0.000 nan 8.270 nan 0.000 0.481