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 2b7y_1_D DATA FIRST_RESID 183 DATA SEQUENCE LTGYTLSEVV PLKDVVPEWV RIGFSATTGA EYATHEVLSW TFLSELT 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 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L C 0.000 176.830 176.870 -0.067 0.000 1.165 183 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 183 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 184 T N 0.587 115.090 114.554 -0.086 0.000 2.940 184 T HA 1.006 5.356 4.350 0.000 0.000 0.288 184 T C 0.033 174.587 174.700 -0.245 0.000 1.033 184 T CA -0.336 61.654 62.100 -0.183 0.000 1.033 184 T CB 2.092 70.848 68.868 -0.187 0.000 1.079 184 T HN 1.096 9.336 8.240 -0.000 0.000 0.496 185 G N 0.642 109.180 108.800 -0.437 0.000 2.759 185 G HA2 0.569 4.529 3.960 0.000 0.000 0.297 185 G HA3 0.569 4.529 3.960 0.000 0.000 0.297 185 G C -2.061 172.533 174.900 -0.511 0.000 1.434 185 G CA -0.871 44.027 45.100 -0.336 0.000 0.980 185 G HN 0.655 8.945 8.290 -0.000 0.000 0.531 186 Y N -0.047 120.254 120.300 0.002 0.000 2.487 186 Y HA 0.826 5.376 4.550 0.000 0.000 0.337 186 Y C 0.610 176.514 175.900 0.006 0.000 1.076 186 Y CA -0.894 57.208 58.100 0.003 0.000 1.115 186 Y CB 2.912 41.373 38.460 0.002 0.000 1.235 186 Y HN 0.568 8.848 8.280 -0.000 0.000 0.468 187 T N 2.730 117.376 114.554 0.153 0.000 3.172 187 T HA 0.554 4.904 4.350 0.000 0.000 0.320 187 T C -2.143 172.603 174.700 0.077 0.000 1.085 187 T CA -0.507 61.649 62.100 0.094 0.000 1.052 187 T CB 0.714 69.613 68.868 0.053 0.000 1.107 187 T HN 0.561 8.801 8.240 -0.000 0.000 0.458 188 L N 3.716 124.977 121.223 0.064 0.000 2.333 188 L HA 0.961 5.301 4.340 0.000 0.000 0.269 188 L C -0.561 176.332 176.870 0.038 0.000 1.010 188 L CA -0.033 54.836 54.840 0.047 0.000 0.818 188 L CB 2.227 44.311 42.059 0.041 0.000 1.306 188 L HN 0.709 8.939 8.230 -0.000 0.000 0.430 189 S N 1.692 117.410 115.700 0.030 0.000 2.579 189 S HA 0.855 5.325 4.470 0.000 0.000 0.272 189 S C -1.838 172.774 174.600 0.021 0.000 1.141 189 S CA -0.382 57.834 58.200 0.025 0.000 0.843 189 S CB 1.366 64.579 63.200 0.022 0.000 1.122 189 S HN 0.772 9.082 8.310 -0.000 0.000 0.468 190 E N 0.769 120.980 120.200 0.019 0.000 2.935 190 E HA 0.278 4.628 4.350 0.000 0.000 0.321 190 E C -1.213 175.396 176.600 0.014 0.000 1.070 190 E CA -0.562 55.847 56.400 0.016 0.000 0.882 190 E CB 0.823 30.533 29.700 0.017 0.000 1.224 190 E HN 0.656 9.016 8.360 -0.000 0.000 0.445 191 V N 2.402 122.323 119.914 0.011 0.000 2.811 191 V HA 0.852 4.972 4.120 0.000 0.000 0.302 191 V C -0.349 175.751 176.094 0.010 0.000 1.063 191 V CA 0.180 62.486 62.300 0.010 0.000 1.088 191 V CB 1.415 33.242 31.823 0.007 0.000 0.982 191 V HN 0.859 9.049 8.190 -0.000 0.000 0.485 192 V N 5.746 125.666 119.914 0.010 0.000 2.719 192 V HA 0.596 4.716 4.120 0.000 0.000 0.289 192 V C -2.766 173.333 176.094 0.008 0.000 1.167 192 V CA -0.967 61.339 62.300 0.010 0.000 0.929 192 V CB 2.245 34.077 31.823 0.015 0.000 1.050 192 V HN 1.054 9.244 8.190 -0.000 0.000 0.448 193 P HA 0.380 4.800 4.420 -0.000 0.000 0.232 193 P C 1.226 178.527 177.300 0.001 0.000 1.814 193 P CA -0.277 62.825 63.100 0.002 0.000 1.085 193 P CB 0.765 32.466 31.700 0.001 0.000 1.901 194 L N 0.777 122.001 121.223 0.002 0.000 2.089 194 L HA -0.257 4.083 4.340 0.000 0.000 0.213 194 L C 2.398 179.265 176.870 -0.005 0.000 1.079 194 L CA 1.769 56.610 54.840 0.002 0.000 0.758 194 L CB -0.490 41.571 42.059 0.003 0.000 0.891 194 L HN 0.333 8.563 8.230 -0.000 0.000 0.433 195 K N 0.136 120.529 120.400 -0.011 0.000 2.057 195 K HA -0.197 4.123 4.320 0.000 0.000 0.206 195 K C 1.535 178.129 176.600 -0.009 0.000 1.050 195 K CA 1.701 57.978 56.287 -0.016 0.000 0.935 195 K CB -0.008 32.480 32.500 -0.020 0.000 0.715 195 K HN 0.200 8.450 8.250 -0.000 0.000 0.439 196 D N 0.317 120.715 120.400 -0.005 0.000 2.182 196 D HA -0.137 4.503 4.640 0.000 0.000 0.201 196 D C 1.790 178.092 176.300 0.002 0.000 0.986 196 D CA 1.570 55.569 54.000 -0.001 0.000 0.847 196 D CB 0.207 41.008 40.800 0.000 0.000 0.942 196 D HN 0.270 8.640 8.370 -0.000 0.000 0.467 197 V N -1.614 118.302 119.914 0.003 0.000 3.212 197 V HA 0.156 4.276 4.120 0.000 0.000 0.244 197 V C 1.025 177.124 176.094 0.009 0.000 1.151 197 V CA 0.110 62.414 62.300 0.007 0.000 1.119 197 V CB -0.160 31.668 31.823 0.008 0.000 0.838 197 V HN 0.030 8.220 8.190 -0.000 0.000 0.470 198 V N -1.400 118.519 119.914 0.008 0.000 2.881 198 V HA 0.786 4.906 4.120 0.000 0.000 0.316 198 V C -2.670 173.432 176.094 0.013 0.000 1.070 198 V CA -2.121 60.187 62.300 0.013 0.000 0.976 198 V CB 1.213 33.045 31.823 0.015 0.000 1.038 198 V HN 0.226 8.416 8.190 -0.000 0.000 0.446 199 P HA 0.319 4.739 4.420 -0.000 0.000 0.274 199 P C 0.626 177.942 177.300 0.026 0.000 1.256 199 P CA -0.193 62.933 63.100 0.043 0.000 0.795 199 P CB 0.651 32.395 31.700 0.075 0.000 1.038 200 E N -0.533 119.684 120.200 0.029 0.000 2.118 200 E HA -0.137 4.213 4.350 0.000 0.000 0.195 200 E C -0.408 176.043 176.600 -0.248 0.000 0.992 200 E CA 1.147 57.485 56.400 -0.104 0.000 0.804 200 E CB -0.006 29.651 29.700 -0.072 0.000 0.741 200 E HN 0.385 8.745 8.360 -0.000 0.000 0.458 201 W N 0.077 121.376 121.300 -0.002 0.000 2.632 201 W HA 0.407 5.067 4.660 -0.000 0.000 0.328 201 W C -0.541 175.971 176.519 -0.013 0.000 1.044 201 W CA -1.039 56.302 57.345 -0.007 0.000 1.225 201 W CB 1.313 30.766 29.460 -0.011 0.000 1.396 201 W HN -0.243 7.937 8.180 -0.000 0.000 0.499 202 V N 0.420 120.457 119.914 0.205 0.000 3.229 202 V HA 0.706 4.826 4.120 0.000 0.000 0.310 202 V C -0.230 175.907 176.094 0.071 0.000 1.206 202 V CA -1.598 60.764 62.300 0.104 0.000 1.051 202 V CB 1.640 33.491 31.823 0.046 0.000 1.183 202 V HN 0.454 8.644 8.190 -0.000 0.000 0.466 203 R N 0.058 120.569 120.500 0.019 0.000 2.807 203 R HA 0.750 5.090 4.340 0.000 0.000 0.276 203 R C -1.429 174.843 176.300 -0.048 0.000 0.979 203 R CA -0.588 55.496 56.100 -0.027 0.000 0.928 203 R CB 2.330 32.618 30.300 -0.020 0.000 1.191 203 R HN 0.747 9.017 8.270 -0.000 0.000 0.471 204 I N -0.262 120.252 120.570 -0.094 0.000 2.797 204 I HA 0.773 4.943 4.170 0.000 0.000 0.307 204 I C 0.667 176.765 176.117 -0.031 0.000 1.033 204 I CA -0.628 60.632 61.300 -0.066 0.000 1.071 204 I CB 2.344 40.287 38.000 -0.096 0.000 1.255 204 I HN 0.736 8.946 8.210 -0.000 0.000 0.445 205 G N 2.372 111.086 108.800 -0.144 0.000 2.427 205 G HA2 0.563 4.523 3.960 0.000 0.000 0.306 205 G HA3 0.563 4.523 3.960 0.000 0.000 0.306 205 G C -1.821 172.693 174.900 -0.643 0.000 1.280 205 G CA -0.669 44.211 45.100 -0.367 0.000 0.837 205 G HN 0.336 8.626 8.290 -0.000 0.000 0.482 206 F N 0.080 119.949 119.950 -0.134 0.000 2.523 206 F HA 0.778 5.305 4.527 0.000 0.000 0.329 206 F C 0.592 176.337 175.800 -0.091 0.000 1.061 206 F CA -0.858 57.044 58.000 -0.163 0.000 0.967 206 F CB 2.671 41.518 39.000 -0.256 0.000 1.218 206 F HN 0.468 8.768 8.300 -0.000 0.000 0.480 207 S N 1.502 117.266 115.700 0.107 0.000 2.677 207 S HA 0.842 5.312 4.470 0.000 0.000 0.283 207 S C -1.382 173.205 174.600 -0.021 0.000 1.159 207 S CA -0.342 57.877 58.200 0.032 0.000 1.001 207 S CB 1.024 64.230 63.200 0.010 0.000 1.032 207 S HN 0.974 9.284 8.310 -0.000 0.000 0.487 208 A N 3.270 126.058 122.820 -0.053 0.000 2.422 208 A HA 0.900 5.220 4.320 0.000 0.000 0.302 208 A C -0.325 177.171 177.584 -0.146 0.000 1.041 208 A CA -0.678 51.252 52.037 -0.178 0.000 0.708 208 A CB 1.661 20.520 19.000 -0.235 0.000 1.257 208 A HN 1.167 9.317 8.150 -0.000 0.000 0.414 209 T N -0.778 113.653 114.554 -0.204 0.000 2.912 209 T HA 0.769 5.119 4.350 0.000 0.000 0.299 209 T C -0.034 174.669 174.700 0.004 0.000 1.052 209 T CA -0.105 61.957 62.100 -0.063 0.000 0.996 209 T CB 1.350 70.195 68.868 -0.038 0.000 1.070 209 T HN 1.332 9.572 8.240 -0.000 0.000 0.465 210 T N -0.430 114.184 114.554 0.101 0.000 2.936 210 T HA 0.875 5.225 4.350 0.000 0.000 0.282 210 T C 0.666 175.422 174.700 0.093 0.000 1.003 210 T CA -0.039 62.153 62.100 0.154 0.000 1.005 210 T CB 1.549 70.542 68.868 0.209 0.000 1.097 210 T HN 1.076 9.316 8.240 -0.000 0.000 0.532 211 G N -0.440 108.424 108.800 0.106 0.000 3.420 211 G HA2 0.557 4.517 3.960 0.000 0.000 0.183 211 G HA3 0.557 4.517 3.960 0.000 0.000 0.183 211 G C 1.174 176.127 174.900 0.088 0.000 1.315 211 G CA 0.116 45.258 45.100 0.071 0.000 0.958 211 G HN 0.957 9.247 8.290 -0.000 0.000 0.745 212 A N 0.025 122.892 122.820 0.079 0.000 1.845 212 A HA 0.213 4.533 4.320 0.000 0.000 0.215 212 A C 1.229 178.908 177.584 0.159 0.000 1.195 212 A CA 1.426 53.514 52.037 0.086 0.000 0.616 212 A CB -0.657 18.378 19.000 0.057 0.000 0.832 212 A HN 0.532 8.682 8.150 -0.000 0.000 0.443 213 E N -1.986 118.301 120.200 0.144 0.000 2.292 213 E HA 0.527 4.877 4.350 0.000 0.000 0.258 213 E C -0.910 175.837 176.600 0.246 0.000 1.115 213 E CA -0.374 56.130 56.400 0.174 0.000 0.929 213 E CB 0.744 30.454 29.700 0.017 0.000 1.161 213 E HN 0.608 8.968 8.360 -0.000 0.000 0.453 214 Y N -2.621 117.689 120.300 0.017 0.000 2.725 214 Y HA 0.762 5.312 4.550 0.000 0.000 0.333 214 Y C -1.462 174.424 175.900 -0.022 0.000 1.242 214 Y CA -1.175 56.939 58.100 0.024 0.000 1.059 214 Y CB 0.937 39.406 38.460 0.014 0.000 1.306 214 Y HN 0.622 8.902 8.280 -0.000 0.000 0.454 215 A N 0.030 122.890 122.820 0.066 0.000 2.583 215 A HA 0.538 4.858 4.320 0.000 0.000 0.292 215 A C -1.180 176.242 177.584 -0.270 0.000 1.045 215 A CA -0.516 51.407 52.037 -0.189 0.000 0.672 215 A CB 0.735 19.513 19.000 -0.371 0.000 1.283 215 A HN 0.878 9.028 8.150 -0.000 0.000 0.419 216 T N 1.667 116.085 114.554 -0.226 0.000 2.829 216 T HA 0.366 4.716 4.350 0.000 0.000 0.293 216 T C -0.578 173.901 174.700 -0.368 0.000 0.970 216 T CA 1.143 63.123 62.100 -0.200 0.000 1.168 216 T CB -0.651 68.158 68.868 -0.098 0.000 0.911 216 T HN 0.493 8.733 8.240 -0.000 0.000 0.535 217 H N 3.051 122.111 119.070 -0.017 0.000 2.792 217 H HA 0.411 4.967 4.556 0.000 0.000 0.298 217 H C -0.107 175.181 175.328 -0.067 0.000 1.042 217 H CA -0.810 55.209 56.048 -0.047 0.000 1.300 217 H CB 0.656 30.392 29.762 -0.044 0.000 1.431 217 H HN 0.636 8.916 8.280 -0.000 0.000 0.496 218 E N 1.383 121.582 120.200 -0.001 0.000 2.312 218 E HA 0.587 4.937 4.350 0.000 0.000 0.267 218 E C -1.215 175.317 176.600 -0.112 0.000 0.894 218 E CA -1.388 54.986 56.400 -0.044 0.000 0.773 218 E CB 2.866 32.548 29.700 -0.031 0.000 1.241 218 E HN 0.220 8.580 8.360 -0.000 0.000 0.432 219 V N 4.114 123.937 119.914 -0.151 0.000 2.540 219 V HA 0.250 4.370 4.120 0.000 0.000 0.302 219 V C 0.108 176.132 176.094 -0.117 0.000 1.035 219 V CA -0.642 61.517 62.300 -0.235 0.000 0.873 219 V CB 1.255 32.752 31.823 -0.542 0.000 0.992 219 V HN 0.913 9.103 8.190 -0.000 0.000 0.428 220 L N 4.580 125.750 121.223 -0.088 0.000 2.270 220 L HA 0.261 4.601 4.340 0.000 0.000 0.210 220 L C 0.782 177.669 176.870 0.029 0.000 1.104 220 L CA 1.178 56.006 54.840 -0.021 0.000 0.804 220 L CB 0.195 42.244 42.059 -0.016 0.000 0.937 220 L HN 0.948 9.178 8.230 -0.000 0.000 0.450 221 S N -2.908 112.820 115.700 0.047 0.000 2.597 221 S HA 0.380 4.850 4.470 0.000 0.000 0.274 221 S C -2.149 172.608 174.600 0.262 0.000 1.132 221 S CA -0.863 57.425 58.200 0.147 0.000 0.835 221 S CB 1.779 65.049 63.200 0.117 0.000 1.092 221 S HN 0.113 8.423 8.310 -0.000 0.000 0.457 222 W N 2.522 123.893 121.300 0.118 0.000 3.132 222 W HA 0.630 5.290 4.660 0.000 0.000 0.337 222 W C -0.882 175.731 176.519 0.157 0.000 1.082 222 W CA -0.116 57.338 57.345 0.181 0.000 1.242 222 W CB 1.558 31.170 29.460 0.252 0.000 1.354 222 W HN 1.229 9.409 8.180 -0.000 0.000 0.461 223 T N 2.221 117.071 114.554 0.493 0.000 2.912 223 T HA 0.866 5.216 4.350 0.000 0.000 0.288 223 T C -1.452 173.378 174.700 0.217 0.000 1.030 223 T CA -0.578 61.646 62.100 0.207 0.000 1.020 223 T CB 2.576 71.537 68.868 0.156 0.000 1.056 223 T HN 0.434 8.674 8.240 -0.000 0.000 0.480 224 F N 2.113 121.992 119.950 -0.118 0.000 2.623 224 F HA 0.659 5.186 4.527 -0.000 0.000 0.323 224 F C -2.391 173.358 175.800 -0.085 0.000 1.158 224 F CA -1.127 56.810 58.000 -0.105 0.000 1.030 224 F CB 1.493 40.323 39.000 -0.283 0.000 1.280 224 F HN 0.805 9.105 8.300 -0.000 0.000 0.474 225 L N 5.206 125.929 121.223 -0.833 0.000 2.341 225 L HA 0.906 5.246 4.340 0.000 0.000 0.267 225 L C -1.134 175.223 176.870 -0.855 0.000 1.009 225 L CA -0.155 54.311 54.840 -0.624 0.000 0.819 225 L CB 2.235 44.126 42.059 -0.280 0.000 1.323 225 L HN 0.715 8.945 8.230 -0.000 0.000 0.425 226 S N 1.844 117.288 115.700 -0.427 0.000 2.541 226 S HA 0.776 5.246 4.470 0.000 0.000 0.271 226 S C -1.152 173.381 174.600 -0.111 0.000 1.133 226 S CA -0.743 57.303 58.200 -0.255 0.000 0.876 226 S CB 1.710 64.849 63.200 -0.101 0.000 1.105 226 S HN 0.708 9.018 8.310 -0.000 0.000 0.470 227 E N 0.308 120.456 120.200 -0.086 0.000 2.277 227 E HA 0.720 5.070 4.350 0.000 0.000 0.266 227 E C -1.658 174.912 176.600 -0.051 0.000 0.901 227 E CA -0.792 55.573 56.400 -0.058 0.000 0.782 227 E CB 2.117 31.784 29.700 -0.055 0.000 1.228 227 E HN 0.479 8.839 8.360 -0.000 0.000 0.424 228 L N 2.501 123.697 121.223 -0.045 0.000 2.563 228 L HA 0.284 4.624 4.340 0.000 0.000 0.259 228 L C -0.686 176.159 176.870 -0.042 0.000 1.034 228 L CA -0.144 54.664 54.840 -0.052 0.000 0.899 228 L CB 0.924 42.938 42.059 -0.073 0.000 1.159 228 L HN 0.663 8.893 8.230 -0.000 0.000 0.456 229 T N 0.000 114.532 114.554 -0.036 0.000 0.000 229 T HA 0.000 4.350 4.350 0.000 0.000 0.000 229 T CA 0.000 62.082 62.100 -0.029 0.000 0.000 229 T CB 0.000 68.853 68.868 -0.025 0.000 0.000 229 T HN 0.000 8.240 8.240 -0.000 0.000 0.000