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 3kbl_1_A 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 AVERLLDDEI GRVRVALFQT EFPRVEL 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 0.000 174.615 174.600 0.025 0.000 1.055 -1 S CA 0.000 58.228 58.200 0.046 0.000 1.107 -1 S CB 0.000 63.235 63.200 0.059 0.000 0.593 145 A N 3.195 126.091 122.820 0.128 0.000 2.343 145 A HA 0.658 4.895 4.320 -0.138 0.000 0.305 145 A C 0.016 177.697 177.584 0.162 0.000 1.308 145 A CA 0.562 52.722 52.037 0.206 0.000 0.949 145 A CB -0.201 18.893 19.000 0.157 0.000 1.148 145 A HN 0.718 nan 8.150 nan 0.000 0.545 146 T N -1.432 113.250 114.554 0.214 0.000 2.841 146 T HA 0.447 4.714 4.350 -0.138 0.000 0.296 146 T C 0.802 175.585 174.700 0.139 0.000 1.166 146 T CA -0.047 62.139 62.100 0.144 0.000 1.007 146 T CB 0.763 69.705 68.868 0.124 0.000 1.253 146 T HN 0.359 nan 8.240 nan 0.000 0.511 147 V N 0.689 120.655 119.914 0.087 0.000 2.358 147 V HA -0.078 3.959 4.120 -0.138 0.000 0.246 147 V C 2.751 178.881 176.094 0.059 0.000 1.047 147 V CA 2.238 64.574 62.300 0.060 0.000 1.035 147 V CB -1.010 30.836 31.823 0.038 0.000 0.658 147 V HN 1.041 nan 8.190 nan 0.000 0.452 148 E N -0.533 119.715 120.200 0.079 0.000 2.077 148 E HA -0.265 4.002 4.350 -0.138 0.000 0.193 148 E C 2.222 178.884 176.600 0.104 0.000 0.989 148 E CA 1.506 57.951 56.400 0.075 0.000 0.800 148 E CB -0.240 29.507 29.700 0.079 0.000 0.746 148 E HN 0.646 nan 8.360 nan 0.000 0.452 149 Y N 1.229 121.522 120.300 -0.011 0.000 2.097 149 Y HA -0.248 4.247 4.550 -0.092 0.000 0.282 149 Y C 2.137 177.999 175.900 -0.064 0.000 1.152 149 Y CA 1.636 59.695 58.100 -0.068 0.000 1.136 149 Y CB -0.752 37.668 38.460 -0.067 0.000 0.975 149 Y HN 0.180 nan 8.280 nan 0.000 0.498 150 L N 0.744 121.910 121.223 -0.095 0.000 2.081 150 L HA -0.179 4.078 4.340 -0.138 0.000 0.212 150 L C 2.367 179.145 176.870 -0.154 0.000 1.080 150 L CA 2.305 57.040 54.840 -0.175 0.000 0.754 150 L CB -1.341 40.685 42.059 -0.054 0.000 0.893 150 L HN 0.278 nan 8.230 nan 0.000 0.433 151 A N -1.003 121.767 122.820 -0.083 0.000 1.898 151 A HA -0.239 3.998 4.320 -0.138 0.000 0.216 151 A C 2.094 179.619 177.584 -0.098 0.000 1.181 151 A CA 1.682 53.677 52.037 -0.070 0.000 0.620 151 A CB -0.906 18.077 19.000 -0.029 0.000 0.819 151 A HN 0.572 nan 8.150 nan 0.000 0.442 152 D N 0.044 120.384 120.400 -0.099 0.000 2.097 152 D HA -0.124 4.434 4.640 -0.138 0.000 0.195 152 D C 1.878 178.077 176.300 -0.169 0.000 0.989 152 D CA 1.274 55.214 54.000 -0.100 0.000 0.827 152 D CB -0.281 40.494 40.800 -0.041 0.000 0.966 152 D HN 0.402 nan 8.370 nan 0.000 0.456 153 L N -0.215 120.841 121.223 -0.279 0.000 1.997 153 L HA -0.216 4.041 4.340 -0.138 0.000 0.216 153 L C 2.682 179.434 176.870 -0.197 0.000 1.074 153 L CA 1.005 55.674 54.840 -0.285 0.000 0.763 153 L CB -0.675 41.144 42.059 -0.401 0.000 0.890 153 L HN 0.042 nan 8.230 nan 0.000 0.434 154 V N -0.072 119.736 119.914 -0.177 0.000 2.407 154 V HA -0.306 3.731 4.120 -0.138 0.000 0.248 154 V C 2.583 178.568 176.094 -0.180 0.000 1.055 154 V CA 2.051 64.262 62.300 -0.147 0.000 1.049 154 V CB -0.517 31.236 31.823 -0.117 0.000 0.662 154 V HN 0.454 nan 8.190 nan 0.000 0.455 155 K N 0.112 120.387 120.400 -0.208 0.000 2.025 155 K HA -0.199 4.038 4.320 -0.138 0.000 0.207 155 K C 2.114 178.423 176.600 -0.486 0.000 1.049 155 K CA 1.751 57.836 56.287 -0.337 0.000 0.933 155 K CB -0.159 32.190 32.500 -0.251 0.000 0.714 155 K HN 0.533 nan 8.250 nan 0.000 0.438 156 E N 0.577 120.619 120.200 -0.264 0.000 2.085 156 E HA -0.237 4.030 4.350 -0.138 0.000 0.194 156 E C 2.029 178.552 176.600 -0.127 0.000 0.994 156 E CA 1.273 57.583 56.400 -0.150 0.000 0.801 156 E CB -0.012 29.640 29.700 -0.081 0.000 0.743 156 E HN 0.300 nan 8.360 nan 0.000 0.453 157 K N 1.654 121.971 120.400 -0.137 0.000 2.057 157 K HA -0.212 4.025 4.320 -0.138 0.000 0.207 157 K C 2.219 178.767 176.600 -0.086 0.000 1.049 157 K CA 1.419 57.651 56.287 -0.091 0.000 0.931 157 K CB -0.014 32.433 32.500 -0.088 0.000 0.714 157 K HN -0.103 nan 8.250 nan 0.000 0.440 158 K N -0.202 120.107 120.400 -0.152 0.000 2.057 158 K HA -0.205 4.032 4.320 -0.138 0.000 0.207 158 K C 1.900 178.471 176.600 -0.047 0.000 1.049 158 K CA 1.612 57.822 56.287 -0.128 0.000 0.931 158 K CB -0.146 32.242 32.500 -0.185 0.000 0.714 158 K HN 0.324 nan 8.250 nan 0.000 0.440 159 H N 0.889 119.936 119.070 -0.039 0.000 2.387 159 H HA -0.070 4.403 4.556 -0.138 0.000 0.299 159 H C 2.117 177.435 175.328 -0.016 0.000 1.090 159 H CA 1.125 57.151 56.048 -0.035 0.000 1.332 159 H CB -0.320 29.437 29.762 -0.008 0.000 1.386 159 H HN 0.189 nan 8.280 nan 0.000 0.516 160 L N 0.989 122.291 121.223 0.132 0.000 2.353 160 L HA -0.130 4.127 4.340 -0.138 0.000 0.220 160 L C 2.340 179.282 176.870 0.120 0.000 1.133 160 L CA 1.483 56.416 54.840 0.155 0.000 0.798 160 L CB -0.511 41.587 42.059 0.065 0.000 0.922 160 L HN 0.412 nan 8.230 nan 0.000 0.445 161 T N -3.075 111.493 114.554 0.024 0.000 3.051 161 T HA -0.105 4.162 4.350 -0.138 0.000 0.269 161 T C 1.658 176.302 174.700 -0.093 0.000 1.127 161 T CA 0.532 62.619 62.100 -0.022 0.000 1.107 161 T CB -0.330 68.515 68.868 -0.038 0.000 0.898 161 T HN 0.299 nan 8.240 nan 0.000 0.517 162 L N -0.761 120.330 121.223 -0.219 0.000 2.456 162 L HA 0.196 4.453 4.340 -0.138 0.000 0.224 162 L C 0.243 176.739 176.870 -0.624 0.000 1.148 162 L CA 0.630 55.171 54.840 -0.499 0.000 0.825 162 L CB -0.350 41.237 42.059 -0.786 0.000 0.937 162 L HN 0.262 nan 8.230 nan 0.000 0.450 163 F N -0.404 119.596 119.950 0.084 0.000 2.471 163 F HA 0.366 4.810 4.527 -0.139 0.000 0.318 163 F C -2.246 173.616 175.800 0.105 0.000 1.308 163 F CA -2.941 55.147 58.000 0.147 0.000 1.162 163 F CB -0.214 38.988 39.000 0.338 0.000 1.383 163 F HN -0.235 nan 8.300 nan 0.000 0.552 164 P HA 0.026 nan 4.420 nan 0.000 0.263 164 P C 0.092 177.385 177.300 -0.011 0.000 1.195 164 P CA 0.783 63.838 63.100 -0.075 0.000 0.762 164 P CB 0.165 31.790 31.700 -0.125 0.000 0.799 165 H N 0.705 119.834 119.070 0.098 0.000 3.080 165 H HA -0.159 4.314 4.556 -0.138 0.000 0.254 165 H C 0.679 176.017 175.328 0.016 0.000 1.179 165 H CA 1.283 57.363 56.048 0.053 0.000 1.144 165 H CB -2.021 27.759 29.762 0.030 0.000 1.261 165 H HN 0.520 nan 8.280 nan 0.000 0.333 166 M N -1.364 118.303 119.600 0.111 0.000 2.421 166 M HA 0.180 4.577 4.480 -0.138 0.000 0.258 166 M C 0.023 176.046 176.300 -0.462 0.000 1.122 166 M CA 0.761 55.975 55.300 -0.143 0.000 1.078 166 M CB 0.655 33.192 32.600 -0.106 0.000 1.380 166 M HN 0.051 nan 8.290 nan 0.000 0.499 167 F N -0.434 119.549 119.950 0.056 0.000 2.541 167 F HA 0.210 4.655 4.527 -0.137 0.000 0.368 167 F C 1.370 177.192 175.800 0.036 0.000 1.530 167 F CA -0.567 57.450 58.000 0.028 0.000 1.102 167 F CB 0.277 39.288 39.000 0.019 0.000 1.382 167 F HN -0.013 nan 8.300 nan 0.000 0.541 168 S N -0.399 115.387 115.700 0.143 0.000 2.436 168 S HA -0.038 4.349 4.470 -0.138 0.000 0.228 168 S C 2.241 176.898 174.600 0.096 0.000 1.014 168 S CA 0.819 59.091 58.200 0.120 0.000 0.950 168 S CB -0.057 63.206 63.200 0.104 0.000 0.784 168 S HN 0.344 nan 8.310 nan 0.000 0.504 169 A N 1.795 124.668 122.820 0.088 0.000 1.883 169 A HA 0.033 4.270 4.320 -0.138 0.000 0.217 169 A C 2.405 180.036 177.584 0.080 0.000 1.186 169 A CA 1.770 53.850 52.037 0.072 0.000 0.624 169 A CB -1.306 17.732 19.000 0.063 0.000 0.822 169 A HN 0.454 nan 8.150 nan 0.000 0.444 170 V N -0.160 119.822 119.914 0.115 0.000 2.392 170 V HA -0.268 3.769 4.120 -0.138 0.000 0.249 170 V C 2.546 178.680 176.094 0.066 0.000 1.059 170 V CA 2.511 64.867 62.300 0.094 0.000 1.051 170 V CB -0.729 31.167 31.823 0.121 0.000 0.658 170 V HN 0.631 nan 8.190 nan 0.000 0.455 171 E N -0.280 119.971 120.200 0.085 0.000 2.110 171 E HA -0.214 4.053 4.350 -0.138 0.000 0.193 171 E C 2.388 179.009 176.600 0.035 0.000 0.988 171 E CA 1.247 57.680 56.400 0.056 0.000 0.804 171 E CB -0.251 29.490 29.700 0.068 0.000 0.745 171 E HN 0.451 nan 8.360 nan 0.000 0.458 172 R N -0.025 120.500 120.500 0.041 0.000 2.073 172 R HA -0.053 4.204 4.340 -0.138 0.000 0.229 172 R C 2.137 178.451 176.300 0.022 0.000 1.120 172 R CA 0.952 57.070 56.100 0.029 0.000 0.967 172 R CB -0.177 30.143 30.300 0.033 0.000 0.862 172 R HN 0.201 nan 8.270 nan 0.000 0.436 173 L N 0.693 121.933 121.223 0.027 0.000 2.083 173 L HA -0.181 4.076 4.340 -0.138 0.000 0.209 173 L C 2.437 179.313 176.870 0.010 0.000 1.083 173 L CA 0.613 55.467 54.840 0.024 0.000 0.752 173 L CB -0.462 41.616 42.059 0.031 0.000 0.899 173 L HN 0.279 nan 8.230 nan 0.000 0.433 174 L N -0.217 121.006 121.223 -0.000 0.000 2.072 174 L HA -0.137 4.120 4.340 -0.138 0.000 0.205 174 L C 2.026 178.874 176.870 -0.036 0.000 1.079 174 L CA 1.809 56.633 54.840 -0.027 0.000 0.752 174 L CB -0.692 41.346 42.059 -0.035 0.000 0.906 174 L HN 0.135 nan 8.230 nan 0.000 0.436 175 D N -0.088 120.300 120.400 -0.020 0.000 2.144 175 D HA -0.179 4.378 4.640 -0.138 0.000 0.199 175 D C 1.725 178.016 176.300 -0.016 0.000 0.984 175 D CA 1.363 55.351 54.000 -0.021 0.000 0.834 175 D CB -0.120 40.674 40.800 -0.010 0.000 0.955 175 D HN 0.404 nan 8.370 nan 0.000 0.465 176 D N 0.321 120.718 120.400 -0.004 0.000 2.097 176 D HA -0.152 4.405 4.640 -0.138 0.000 0.195 176 D C 2.001 178.305 176.300 0.006 0.000 0.989 176 D CA 0.941 54.944 54.000 0.005 0.000 0.827 176 D CB -0.193 40.616 40.800 0.015 0.000 0.966 176 D HN 0.235 nan 8.370 nan 0.000 0.456 177 E N 0.394 120.595 120.200 0.002 0.000 2.106 177 E HA -0.065 4.202 4.350 -0.138 0.000 0.192 177 E C 2.122 178.705 176.600 -0.029 0.000 0.984 177 E CA 0.547 56.953 56.400 0.009 0.000 0.806 177 E CB -0.246 29.460 29.700 0.010 0.000 0.750 177 E HN 0.259 nan 8.360 nan 0.000 0.458 178 I N 0.133 120.665 120.570 -0.064 0.000 2.179 178 I HA -0.195 3.892 4.170 -0.138 0.000 0.242 178 I C 2.367 178.464 176.117 -0.034 0.000 1.088 178 I CA 1.291 62.544 61.300 -0.078 0.000 1.357 178 I CB -0.632 37.319 38.000 -0.082 0.000 1.051 178 I HN 0.313 nan 8.210 nan 0.000 0.409 179 G N 0.515 109.303 108.800 -0.019 0.000 2.418 179 G HA2 -0.287 3.590 3.960 -0.138 0.000 0.217 179 G HA3 -0.287 3.590 3.960 -0.138 0.000 0.217 179 G C 1.776 176.683 174.900 0.012 0.000 1.158 179 G CA 0.722 45.817 45.100 -0.008 0.000 0.771 179 G HN 0.303 nan 8.290 nan 0.000 0.545 180 R N -0.065 120.450 120.500 0.025 0.000 2.092 180 R HA -0.004 4.253 4.340 -0.138 0.000 0.231 180 R C 2.446 178.788 176.300 0.071 0.000 1.119 180 R CA 1.352 57.481 56.100 0.049 0.000 0.970 180 R CB -0.261 30.075 30.300 0.060 0.000 0.864 180 R HN 0.271 nan 8.270 nan 0.000 0.440 181 V N 1.009 120.964 119.914 0.067 0.000 2.453 181 V HA -0.130 3.908 4.120 -0.138 0.000 0.247 181 V C 2.423 178.568 176.094 0.085 0.000 1.048 181 V CA 1.584 63.940 62.300 0.094 0.000 1.049 181 V CB -0.487 31.380 31.823 0.073 0.000 0.672 181 V HN 0.359 nan 8.190 nan 0.000 0.457 182 R N -0.294 120.240 120.500 0.057 0.000 2.081 182 R HA -0.130 4.127 4.340 -0.138 0.000 0.235 182 R C 2.266 178.639 176.300 0.121 0.000 1.131 182 R CA 1.474 57.617 56.100 0.073 0.000 0.960 182 R CB -0.605 29.714 30.300 0.032 0.000 0.856 182 R HN 0.388 nan 8.270 nan 0.000 0.436 183 V N 1.009 120.979 119.914 0.092 0.000 2.343 183 V HA -0.239 3.798 4.120 -0.138 0.000 0.247 183 V C 2.450 178.654 176.094 0.184 0.000 1.051 183 V CA 1.939 64.311 62.300 0.121 0.000 1.036 183 V CB -0.627 31.235 31.823 0.064 0.000 0.654 183 V HN 0.408 nan 8.190 nan 0.000 0.451 184 A N -0.396 122.507 122.820 0.138 0.000 1.902 184 A HA -0.134 4.103 4.320 -0.138 0.000 0.217 184 A C 2.189 179.850 177.584 0.128 0.000 1.181 184 A CA 1.676 53.789 52.037 0.126 0.000 0.623 184 A CB -0.463 18.602 19.000 0.108 0.000 0.818 184 A HN 0.507 nan 8.150 nan 0.000 0.443 185 L N -2.309 118.997 121.223 0.139 0.000 2.109 185 L HA -0.092 4.166 4.340 -0.138 0.000 0.207 185 L C 2.434 179.387 176.870 0.138 0.000 1.086 185 L CA 1.307 56.215 54.840 0.113 0.000 0.760 185 L CB -0.475 41.650 42.059 0.109 0.000 0.910 185 L HN 0.499 nan 8.230 nan 0.000 0.437 186 F N 0.791 120.793 119.950 0.086 0.000 2.134 186 F HA -0.231 4.211 4.527 -0.141 0.000 0.299 186 F C 2.704 178.612 175.800 0.179 0.000 1.097 186 F CA 1.503 59.600 58.000 0.161 0.000 1.264 186 F CB -0.104 38.987 39.000 0.152 0.000 1.001 186 F HN 0.064 nan 8.300 nan 0.000 0.479 187 Q N -0.351 119.618 119.800 0.282 0.000 2.224 187 Q HA -0.148 4.110 4.340 -0.138 0.000 0.203 187 Q C 2.229 178.244 176.000 0.024 0.000 0.970 187 Q CA 1.918 57.822 55.803 0.168 0.000 0.865 187 Q CB -1.000 27.840 28.738 0.171 0.000 0.922 187 Q HN 0.602 nan 8.270 nan 0.000 0.445 188 T N -1.227 113.322 114.554 -0.008 0.000 2.896 188 T HA -0.059 4.209 4.350 -0.138 0.000 0.263 188 T C 1.684 176.273 174.700 -0.185 0.000 1.050 188 T CA 0.628 62.688 62.100 -0.065 0.000 1.140 188 T CB 0.090 68.936 68.868 -0.036 0.000 0.877 188 T HN 0.004 nan 8.240 nan 0.000 0.457 189 E N 1.175 121.183 120.200 -0.320 0.000 2.051 189 E HA 0.042 4.309 4.350 -0.138 0.000 0.192 189 E C -0.101 175.991 176.600 -0.847 0.000 0.991 189 E CA 0.868 56.863 56.400 -0.676 0.000 0.799 189 E CB -0.191 28.900 29.700 -1.015 0.000 0.748 189 E HN 0.669 nan 8.360 nan 0.000 0.449 190 F N 0.222 119.970 119.950 -0.337 0.000 2.449 190 F HA 0.279 4.724 4.527 -0.137 0.000 0.344 190 F C -1.720 173.988 175.800 -0.153 0.000 1.180 190 F CA -2.309 55.515 58.000 -0.292 0.000 1.209 190 F CB 1.415 40.112 39.000 -0.505 0.000 1.440 190 F HN -0.091 nan 8.300 nan 0.000 0.526 191 P HA -0.124 nan 4.420 nan 0.000 0.221 191 P C 1.172 178.507 177.300 0.058 0.000 1.145 191 P CA 1.371 64.488 63.100 0.028 0.000 0.795 191 P CB 0.185 31.883 31.700 -0.002 0.000 0.775 192 R N -1.212 119.331 120.500 0.073 0.000 2.317 192 R HA 0.166 4.423 4.340 -0.138 0.000 0.208 192 R C -0.021 176.328 176.300 0.082 0.000 0.914 192 R CA 0.022 56.162 56.100 0.066 0.000 1.060 192 R CB 0.227 30.560 30.300 0.055 0.000 1.015 192 R HN 0.077 nan 8.270 nan 0.000 0.498 193 V N 1.519 121.505 119.914 0.119 0.000 2.407 193 V HA 0.192 4.229 4.120 -0.138 0.000 0.278 193 V C -0.155 176.040 176.094 0.168 0.000 1.037 193 V CA -0.579 61.812 62.300 0.152 0.000 0.900 193 V CB 1.577 33.543 31.823 0.238 0.000 0.983 193 V HN 0.101 nan 8.190 nan 0.000 0.459 194 E N 3.799 124.073 120.200 0.124 0.000 2.222 194 E HA 0.705 4.972 4.350 -0.138 0.000 0.267 194 E C -1.456 175.193 176.600 0.083 0.000 0.884 194 E CA -0.606 55.858 56.400 0.108 0.000 0.764 194 E CB 1.674 31.417 29.700 0.072 0.000 1.169 194 E HN 0.532 nan 8.360 nan 0.000 0.413 195 L N 0.000 121.267 121.223 0.074 0.000 2.949 195 L HA 0.000 4.257 4.340 -0.138 0.000 0.249 195 L CA 0.000 54.854 54.840 0.024 0.000 0.813 195 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502