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 1ify_1_A DATA FIRST_RESID 156 DATA SEQUENCE TLVTGSEYET MLTEIMSMGY ERERVVAALR ASYNNPHRAV EYLLTGIPG 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 156 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 156 T C 0.000 174.695 174.700 -0.009 0.000 1.109 156 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 156 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 157 L N 3.363 124.578 121.223 -0.013 0.000 2.476 157 L HA 0.163 4.488 4.340 -0.025 0.000 0.255 157 L C -1.066 175.792 176.870 -0.020 0.000 1.218 157 L CA -0.361 54.467 54.840 -0.021 0.000 0.819 157 L CB 0.710 42.755 42.059 -0.024 0.000 1.119 157 L HN 0.168 8.391 8.230 -0.012 0.000 0.485 158 V N 2.668 122.562 119.914 -0.034 0.000 2.419 158 V HA 0.136 4.247 4.120 -0.014 0.000 0.287 158 V C 0.150 176.216 176.094 -0.048 0.000 1.017 158 V CA -0.328 61.954 62.300 -0.031 0.000 0.844 158 V CB 1.444 33.250 31.823 -0.027 0.000 1.011 158 V HN 0.140 8.300 8.190 -0.049 0.000 0.429 159 T N 7.772 122.310 114.554 -0.026 0.000 2.685 159 T HA -0.277 4.053 4.350 -0.034 0.000 0.268 159 T C 0.411 175.093 174.700 -0.031 0.000 1.034 159 T CA 2.588 64.672 62.100 -0.026 0.000 1.149 159 T CB 0.320 69.184 68.868 -0.007 0.000 0.860 159 T HN 0.592 8.825 8.240 -0.013 0.000 0.449 160 G N -2.078 106.719 108.800 -0.005 0.000 3.655 160 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.219 160 G HA3 -0.197 3.793 3.960 0.050 0.000 0.219 160 G C -0.093 174.879 174.900 0.120 0.000 0.933 160 G CA -0.460 44.665 45.100 0.043 0.000 0.856 160 G HN -0.689 7.603 8.290 0.008 0.002 0.523 161 S N 0.786 116.529 115.700 0.072 0.000 2.460 161 S HA -0.400 4.107 4.470 0.063 0.000 0.241 161 S C 1.255 175.910 174.600 0.092 0.000 1.051 161 S CA 2.803 61.044 58.200 0.068 0.000 1.223 161 S CB 0.092 63.318 63.200 0.043 0.000 1.160 161 S HN -0.067 8.268 8.310 0.042 0.000 0.424 162 E N -0.678 119.574 120.200 0.087 0.000 2.169 162 E HA -0.375 4.017 4.350 0.069 0.000 0.202 162 E C 1.986 178.673 176.600 0.145 0.000 1.016 162 E CA 3.061 59.518 56.400 0.095 0.000 0.817 162 E CB -0.362 29.390 29.700 0.087 0.000 0.736 162 E HN 0.386 8.786 8.360 0.066 0.000 0.462 163 Y N -0.348 119.956 120.300 0.006 0.000 2.030 163 Y HA -0.408 4.142 4.550 0.001 0.000 0.274 163 Y C 2.411 178.312 175.900 0.002 0.000 1.153 163 Y CA 2.454 60.555 58.100 0.002 0.000 1.115 163 Y CB -0.317 38.142 38.460 -0.002 0.000 0.969 163 Y HN -0.909 7.407 8.280 0.246 0.112 0.488 164 E N -2.785 117.467 120.200 0.086 0.000 2.333 164 E HA -0.316 3.981 4.350 -0.088 0.000 0.198 164 E C 2.823 179.414 176.600 -0.016 0.000 1.007 164 E CA 3.015 59.410 56.400 -0.009 0.000 0.845 164 E CB -0.216 29.504 29.700 0.034 0.000 0.766 164 E HN -0.116 8.361 8.360 0.194 0.000 0.507 165 T N 2.316 116.878 114.554 0.014 0.000 2.985 165 T HA -0.203 4.151 4.350 0.006 0.000 0.266 165 T C 1.991 176.690 174.700 -0.003 0.000 1.076 165 T CA 3.986 66.093 62.100 0.012 0.000 1.135 165 T CB -0.147 68.739 68.868 0.030 0.000 0.890 165 T HN -0.039 8.134 8.240 0.052 0.098 0.480 166 M N 1.815 121.403 119.600 -0.020 0.000 2.123 166 M HA -0.347 4.130 4.480 -0.006 0.000 0.263 166 M C 1.706 177.969 176.300 -0.062 0.000 1.069 166 M CA 4.173 59.451 55.300 -0.037 0.000 1.133 166 M CB -0.452 32.110 32.600 -0.062 0.000 1.356 166 M HN 0.029 8.150 8.290 -0.016 0.160 0.415 167 L N -1.309 119.847 121.223 -0.112 0.000 1.971 167 L HA -0.467 3.812 4.340 -0.101 0.000 0.215 167 L C 2.726 179.573 176.870 -0.038 0.000 1.072 167 L CA 3.454 58.235 54.840 -0.100 0.000 0.758 167 L CB -1.100 40.877 42.059 -0.137 0.000 0.889 167 L HN 0.046 8.183 8.230 -0.154 0.000 0.433 168 T N -0.114 114.421 114.554 -0.032 0.000 2.720 168 T HA -0.466 3.874 4.350 -0.016 0.000 0.268 168 T C 2.018 176.714 174.700 -0.007 0.000 1.037 168 T CA 4.880 66.971 62.100 -0.016 0.000 1.144 168 T CB -0.269 68.593 68.868 -0.011 0.000 0.864 168 T HN -0.014 8.092 8.240 -0.040 0.110 0.444 169 E N 1.692 121.890 120.200 -0.004 0.000 2.001 169 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 169 E C 2.505 179.116 176.600 0.017 0.000 0.994 169 E CA 2.943 59.345 56.400 0.002 0.000 0.815 169 E CB -0.202 29.500 29.700 0.004 0.000 0.770 169 E HN -0.542 7.738 8.360 -0.008 0.075 0.453 170 I N -0.907 119.684 120.570 0.035 0.000 2.502 170 I HA -0.458 3.800 4.170 0.147 0.000 0.258 170 I C 1.548 177.770 176.117 0.174 0.000 1.172 170 I CA 3.016 64.391 61.300 0.124 0.000 1.430 170 I CB -0.353 37.693 38.000 0.077 0.000 1.086 170 I HN -0.086 8.130 8.210 0.010 0.000 0.440 171 M N -0.827 118.812 119.600 0.065 0.000 2.091 171 M HA -0.404 4.294 4.480 0.062 -0.180 0.259 171 M C 2.843 179.118 176.300 -0.041 0.000 1.076 171 M CA 3.453 58.768 55.300 0.025 0.000 1.111 171 M CB 0.312 32.910 32.600 -0.002 0.000 1.291 171 M HN -0.086 8.069 8.290 0.030 0.153 0.417 172 S N 0.120 115.796 115.700 -0.040 0.000 2.421 172 S HA -0.321 4.110 4.470 -0.066 0.000 0.239 172 S C 2.265 176.792 174.600 -0.121 0.000 1.054 172 S CA 2.745 60.906 58.200 -0.065 0.000 1.035 172 S CB -0.147 63.029 63.200 -0.041 0.000 0.840 172 S HN -0.135 8.163 8.310 -0.020 0.000 0.475 173 M N 0.876 120.396 119.600 -0.135 0.000 2.915 173 M HA -0.099 4.249 4.480 -0.220 0.000 0.206 173 M C -0.764 175.047 176.300 -0.814 0.000 1.271 173 M CA -0.131 55.003 55.300 -0.278 0.000 1.122 173 M CB -1.156 31.430 32.600 -0.025 0.000 1.655 173 M HN -0.705 7.487 8.290 -0.045 0.071 0.434 174 G N -0.455 108.026 108.800 -0.531 0.000 2.338 174 G HA2 -0.346 3.437 3.960 -0.295 0.000 0.296 174 G HA3 -0.346 3.270 3.960 -0.573 0.000 0.296 174 G C -0.918 173.564 174.900 -0.696 0.000 1.040 174 G CA 0.765 45.532 45.100 -0.555 0.000 1.004 174 G HN -0.276 7.713 8.290 -0.288 0.128 0.509 175 Y N -2.386 117.896 120.300 -0.029 0.000 2.541 175 Y HA 0.064 4.600 4.550 -0.025 0.000 0.350 175 Y C -0.916 174.961 175.900 -0.039 0.000 1.075 175 Y CA -3.088 54.993 58.100 -0.032 0.000 1.302 175 Y CB 0.692 39.131 38.460 -0.035 0.000 1.094 175 Y HN -0.059 8.009 8.280 -0.155 0.119 0.579 176 E N 4.307 124.562 120.200 0.091 0.000 2.598 176 E HA -0.250 4.109 4.350 0.014 0.000 0.273 176 E C 0.859 177.470 176.600 0.018 0.000 1.029 176 E CA 1.975 58.395 56.400 0.035 0.000 0.985 176 E CB 0.969 30.683 29.700 0.023 0.000 0.988 176 E HN 0.410 8.823 8.360 0.088 0.000 0.460 177 R N 5.296 125.789 120.500 -0.013 0.000 2.139 177 R HA -0.428 3.874 4.340 -0.065 0.000 0.243 177 R C 1.611 177.869 176.300 -0.070 0.000 1.145 177 R CA 3.598 59.667 56.100 -0.051 0.000 0.976 177 R CB -0.255 30.015 30.300 -0.050 0.000 0.866 177 R HN 0.705 8.969 8.270 -0.011 0.000 0.449 178 E N -1.616 118.561 120.200 -0.038 0.000 2.112 178 E HA -0.208 4.110 4.350 -0.053 0.000 0.190 178 E C 2.211 178.786 176.600 -0.042 0.000 0.979 178 E CA 2.641 59.018 56.400 -0.038 0.000 0.814 178 E CB -0.810 28.881 29.700 -0.015 0.000 0.762 178 E HN -0.190 8.279 8.360 -0.018 -0.119 0.460 179 R N -0.493 119.995 120.500 -0.020 0.000 2.090 179 R HA -0.191 4.139 4.340 -0.017 0.000 0.228 179 R C 2.803 179.062 176.300 -0.067 0.000 1.110 179 R CA 2.659 58.748 56.100 -0.018 0.000 0.973 179 R CB 0.092 30.410 30.300 0.031 0.000 0.869 179 R HN -0.457 7.724 8.270 0.001 0.090 0.440 180 V N -0.121 119.746 119.914 -0.079 0.000 2.535 180 V HA -0.209 3.823 4.120 -0.146 0.000 0.246 180 V C 1.083 177.059 176.094 -0.198 0.000 1.045 180 V CA 2.774 64.996 62.300 -0.130 0.000 1.058 180 V CB 0.295 32.065 31.823 -0.088 0.000 0.689 180 V HN -0.316 7.836 8.190 -0.043 0.012 0.461 181 V N 0.663 120.440 119.914 -0.228 0.000 2.427 181 V HA -0.476 3.321 4.120 -0.538 0.000 0.248 181 V C 1.030 177.022 176.094 -0.169 0.000 1.051 181 V CA 3.500 65.595 62.300 -0.340 0.000 1.048 181 V CB -0.112 31.494 31.823 -0.363 0.000 0.666 181 V HN 0.128 8.103 8.190 -0.172 0.111 0.456 182 A N -1.564 121.180 122.820 -0.126 0.000 2.015 182 A HA -0.252 4.026 4.320 -0.069 0.000 0.219 182 A C 1.192 178.644 177.584 -0.220 0.000 1.163 182 A CA 2.766 54.737 52.037 -0.109 0.000 0.646 182 A CB -0.762 18.197 19.000 -0.069 0.000 0.806 182 A HN 0.124 8.089 8.150 -0.117 0.115 0.448 183 A N -1.787 120.878 122.820 -0.258 0.000 2.014 183 A HA -0.137 3.733 4.320 -0.749 0.000 0.218 183 A C 2.335 179.629 177.584 -0.483 0.000 1.163 183 A CA 2.304 54.067 52.037 -0.457 0.000 0.652 183 A CB -0.759 18.094 19.000 -0.246 0.000 0.808 183 A HN -0.402 7.480 8.150 -0.186 0.156 0.449 184 L N -1.545 119.524 121.223 -0.257 0.000 2.109 184 L HA -0.270 3.989 4.340 -0.135 0.000 0.207 184 L C 2.386 179.195 176.870 -0.102 0.000 1.086 184 L CA 2.396 57.166 54.840 -0.116 0.000 0.760 184 L CB -0.276 41.812 42.059 0.047 0.000 0.910 184 L HN -0.013 7.883 8.230 -0.221 0.201 0.437 185 R N -1.694 118.745 120.500 -0.101 0.000 2.152 185 R HA -0.291 4.041 4.340 -0.014 0.000 0.232 185 R C 1.570 177.727 176.300 -0.238 0.000 1.117 185 R CA 2.931 58.977 56.100 -0.090 0.000 0.981 185 R CB -0.279 29.990 30.300 -0.053 0.000 0.870 185 R HN 0.257 8.266 8.270 -0.101 0.200 0.451 186 A N -4.322 118.207 122.820 -0.485 0.000 2.267 186 A HA 0.091 4.137 4.320 -0.457 0.000 0.213 186 A C -0.361 176.649 177.584 -0.957 0.000 1.192 186 A CA 0.823 52.403 52.037 -0.762 0.000 0.851 186 A CB 0.031 18.262 19.000 -1.282 0.000 0.881 186 A HN -0.446 7.326 8.150 -0.504 0.075 0.494 187 S N -2.144 113.113 115.700 -0.737 0.000 2.523 187 S HA -0.099 4.011 4.470 -0.600 0.000 0.217 187 S C 0.444 174.767 174.600 -0.461 0.000 0.996 187 S CA 0.594 58.455 58.200 -0.564 0.000 0.921 187 S CB 1.244 64.301 63.200 -0.237 0.000 0.829 187 S HN -0.898 6.892 8.310 -0.518 0.210 0.495 188 Y N -2.291 117.992 120.300 -0.029 0.000 4.937 188 Y HA -0.266 4.279 4.550 -0.009 0.000 0.256 188 Y C -0.481 175.431 175.900 0.020 0.000 0.944 188 Y CA 0.554 58.653 58.100 -0.001 0.000 1.947 188 Y CB -3.291 35.175 38.460 0.010 0.000 1.429 188 Y HN 0.376 8.393 8.280 -0.363 0.045 0.597 189 N N -4.782 113.996 118.700 0.130 0.000 2.959 189 N HA -0.401 4.524 4.740 0.308 0.000 0.191 189 N C -1.593 174.012 175.510 0.158 0.000 0.968 189 N CA 1.652 54.812 53.050 0.184 0.000 1.041 189 N CB -0.335 38.226 38.487 0.122 0.000 0.997 189 N HN 0.425 8.679 8.380 0.028 0.143 0.559 190 N N -0.607 118.163 118.700 0.118 0.000 2.508 190 N HA 0.183 4.990 4.740 0.111 0.000 0.264 190 N C -0.886 174.665 175.510 0.069 0.000 1.216 190 N CA -1.213 51.900 53.050 0.105 0.000 0.943 190 N CB -0.035 38.525 38.487 0.123 0.000 1.113 190 N HN -0.284 7.995 8.380 0.120 0.174 0.447 191 P HA 0.106 4.524 4.420 -0.004 0.000 0.211 191 P C 0.730 178.068 177.300 0.064 0.000 1.150 191 P CA 2.307 65.434 63.100 0.044 0.000 0.896 191 P CB 0.555 32.286 31.700 0.051 0.000 0.764 192 H N -0.714 118.368 119.070 0.020 0.000 2.321 192 H HA -0.497 4.073 4.556 0.023 0.000 0.295 192 H C 1.676 177.016 175.328 0.020 0.000 1.102 192 H CA 4.786 60.849 56.048 0.023 0.000 1.266 192 H CB 0.120 29.901 29.762 0.031 0.000 1.363 192 H HN 0.353 8.757 8.280 0.205 0.000 0.492 193 R N -1.294 119.336 120.500 0.217 0.000 2.115 193 R HA -0.291 4.156 4.340 0.180 0.000 0.230 193 R C 0.906 177.267 176.300 0.102 0.000 1.111 193 R CA 3.420 59.613 56.100 0.155 0.000 0.976 193 R CB -0.947 29.433 30.300 0.132 0.000 0.870 193 R HN 0.521 8.920 8.270 0.203 -0.007 0.445 194 A N -1.604 121.234 122.820 0.031 0.000 1.940 194 A HA -0.228 4.025 4.320 -0.112 0.000 0.219 194 A C 1.626 179.174 177.584 -0.060 0.000 1.176 194 A CA 2.535 54.541 52.037 -0.052 0.000 0.631 194 A CB -0.915 18.034 19.000 -0.083 0.000 0.814 194 A HN -0.239 7.799 8.150 0.052 0.142 0.446 195 V N -1.445 118.417 119.914 -0.086 0.000 2.725 195 V HA -0.329 3.554 4.120 -0.395 0.000 0.247 195 V C 1.277 177.275 176.094 -0.161 0.000 1.058 195 V CA 2.616 64.781 62.300 -0.226 0.000 1.080 195 V CB 0.107 31.813 31.823 -0.195 0.000 0.713 195 V HN 0.067 8.104 8.190 -0.037 0.130 0.465 196 E N -0.224 119.961 120.200 -0.025 0.000 2.265 196 E HA -0.417 3.923 4.350 -0.017 0.000 0.196 196 E C 1.574 178.160 176.600 -0.024 0.000 0.996 196 E CA 3.171 59.575 56.400 0.007 0.000 0.832 196 E CB -0.100 29.654 29.700 0.089 0.000 0.756 196 E HN 0.133 8.339 8.360 0.027 0.171 0.491 197 Y N 0.120 120.347 120.300 -0.123 0.000 2.231 197 Y HA -0.249 4.242 4.550 -0.100 0.000 0.294 197 Y C 1.307 177.103 175.900 -0.174 0.000 1.120 197 Y CA 3.953 61.974 58.100 -0.131 0.000 1.141 197 Y CB 0.264 38.641 38.460 -0.138 0.000 1.022 197 Y HN 0.025 8.221 8.280 0.103 0.146 0.523 198 L N -1.798 119.384 121.223 -0.069 0.000 2.137 198 L HA -0.382 3.868 4.340 -0.149 0.000 0.213 198 L C 2.099 178.840 176.870 -0.216 0.000 1.085 198 L CA 2.684 57.358 54.840 -0.276 0.000 0.760 198 L CB -1.328 40.208 42.059 -0.871 0.000 0.893 198 L HN -0.376 7.601 8.230 -0.086 0.201 0.434 199 L N -3.148 117.966 121.223 -0.181 0.000 1.984 199 L HA -0.292 4.009 4.340 -0.065 0.000 0.207 199 L C 1.586 178.389 176.870 -0.112 0.000 1.111 199 L CA 2.238 57.015 54.840 -0.105 0.000 0.770 199 L CB -0.403 41.612 42.059 -0.074 0.000 0.900 199 L HN -0.030 8.025 8.230 -0.178 0.069 0.441 200 T N -3.809 110.652 114.554 -0.155 0.000 2.774 200 T HA -0.366 3.906 4.350 -0.130 0.000 0.264 200 T C 1.170 175.760 174.700 -0.184 0.000 1.037 200 T CA 2.326 64.313 62.100 -0.188 0.000 1.152 200 T CB 0.564 69.256 68.868 -0.295 0.000 0.842 200 T HN -0.308 7.843 8.240 -0.149 0.000 0.483 201 G N 0.915 109.600 108.800 -0.193 0.000 3.421 201 G HA2 -0.205 3.716 3.960 -0.065 0.000 0.686 201 G HA3 -0.205 3.702 3.960 -0.089 0.000 0.686 201 G C -0.990 173.833 174.900 -0.128 0.000 1.056 201 G CA -0.666 44.364 45.100 -0.116 0.000 0.891 201 G HN -0.353 7.778 8.290 -0.213 0.031 0.514 202 I N 4.139 124.713 120.570 0.006 0.000 2.907 202 I HA -0.127 4.236 4.170 0.321 0.000 0.285 202 I C 0.027 176.176 176.117 0.053 0.000 1.189 202 I CA -0.847 60.535 61.300 0.137 0.000 1.376 202 I CB -1.118 36.977 38.000 0.158 0.000 1.420 202 I HN 0.198 8.427 8.210 0.032 0.000 0.544 203 P HA -0.143 4.267 4.420 -0.016 0.000 0.211 203 P C 0.264 177.582 177.300 0.031 0.000 1.181 203 P CA 0.948 64.054 63.100 0.011 0.000 0.929 203 P CB 0.263 31.973 31.700 0.016 0.000 0.789 204 G N 0.000 108.831 108.800 0.051 0.000 5.446 204 G HA2 0.000 nan 3.960 nan 0.000 0.244 204 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 204 G CA 0.000 45.123 45.100 0.038 0.000 0.502 204 G HN 0.000 8.338 8.290 0.080 0.000 0.925