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 1rin_1_D DATA FIRST_RESID 188 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELSGT 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 188 V HA 0.000 nan 4.120 nan 0.000 0.244 188 V C 0.000 176.071 176.094 -0.038 0.000 1.182 188 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 188 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 189 T N 2.852 117.384 114.554 -0.037 0.000 2.756 189 T HA 0.673 5.023 4.350 -0.000 0.000 0.290 189 T C -0.028 174.595 174.700 -0.129 0.000 0.985 189 T CA -0.470 61.570 62.100 -0.101 0.000 0.955 189 T CB 1.515 70.359 68.868 -0.039 0.000 0.930 189 T HN 0.606 nan 8.240 nan 0.000 0.451 190 S N 2.499 118.046 115.700 -0.255 0.000 2.521 190 S HA 0.692 5.162 4.470 -0.000 0.000 0.295 190 S C -1.334 173.039 174.600 -0.379 0.000 1.098 190 S CA -0.876 57.216 58.200 -0.179 0.000 0.999 190 S CB 0.954 64.104 63.200 -0.083 0.000 1.034 190 S HN 0.598 nan 8.310 nan 0.000 0.483 191 Y N 0.476 120.780 120.300 0.006 0.000 2.524 191 Y HA 0.722 5.272 4.550 -0.000 0.000 0.344 191 Y C 0.412 176.318 175.900 0.010 0.000 1.012 191 Y CA -0.674 57.430 58.100 0.007 0.000 1.068 191 Y CB 2.466 40.930 38.460 0.006 0.000 1.249 191 Y HN 0.566 nan 8.280 nan 0.000 0.468 192 T N 3.374 118.025 114.554 0.162 0.000 3.172 192 T HA 0.491 4.840 4.350 -0.000 0.000 0.320 192 T C -1.891 172.858 174.700 0.082 0.000 1.085 192 T CA -0.531 61.627 62.100 0.096 0.000 1.052 192 T CB 1.407 70.308 68.868 0.054 0.000 1.107 192 T HN 0.458 nan 8.240 nan 0.000 0.458 193 L N 2.030 123.293 121.223 0.067 0.000 2.370 193 L HA 0.959 5.298 4.340 -0.000 0.000 0.266 193 L C -1.177 175.718 176.870 0.041 0.000 1.002 193 L CA -0.056 54.814 54.840 0.051 0.000 0.818 193 L CB 2.317 44.404 42.059 0.047 0.000 1.325 193 L HN 0.677 nan 8.230 nan 0.000 0.418 194 S N 2.527 118.247 115.700 0.033 0.000 2.543 194 S HA 0.708 5.177 4.470 -0.000 0.000 0.273 194 S C -1.686 172.928 174.600 0.023 0.000 1.152 194 S CA -0.711 57.506 58.200 0.028 0.000 0.910 194 S CB 1.682 64.897 63.200 0.026 0.000 1.105 194 S HN 0.774 nan 8.310 nan 0.000 0.465 195 D N 0.297 120.710 120.400 0.022 0.000 2.677 195 D HA 0.486 5.125 4.640 -0.000 0.000 0.298 195 D C -1.380 174.930 176.300 0.016 0.000 1.250 195 D CA -0.391 53.620 54.000 0.018 0.000 0.888 195 D CB 1.954 42.764 40.800 0.017 0.000 1.397 195 D HN 0.289 nan 8.370 nan 0.000 0.461 196 V N 1.425 121.347 119.914 0.013 0.000 2.364 196 V HA 0.437 4.557 4.120 -0.000 0.000 0.272 196 V C -0.254 175.847 176.094 0.011 0.000 1.036 196 V CA -0.502 61.804 62.300 0.011 0.000 0.880 196 V CB 1.215 33.043 31.823 0.008 0.000 0.991 196 V HN 0.314 nan 8.190 nan 0.000 0.460 197 V N 4.689 124.610 119.914 0.012 0.000 2.378 197 V HA 0.344 4.464 4.120 -0.000 0.000 0.288 197 V C 0.273 176.372 176.094 0.008 0.000 1.016 197 V CA -0.543 61.764 62.300 0.012 0.000 0.840 197 V CB 2.119 33.952 31.823 0.016 0.000 0.994 197 V HN 0.920 nan 8.190 nan 0.000 0.431 198 S N 5.500 121.204 115.700 0.006 0.000 2.955 198 S HA 0.382 4.852 4.470 -0.000 0.000 0.294 198 S C 1.159 175.760 174.600 0.002 0.000 1.198 198 S CA -0.586 57.615 58.200 0.002 0.000 1.008 198 S CB 0.279 63.480 63.200 0.001 0.000 1.279 198 S HN 0.585 nan 8.310 nan 0.000 0.508 199 L N 1.896 123.120 121.223 0.001 0.000 2.021 199 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 199 L C 2.581 179.447 176.870 -0.005 0.000 1.074 199 L CA 1.530 56.370 54.840 -0.000 0.000 0.760 199 L CB -0.582 41.475 42.059 -0.003 0.000 0.889 199 L HN 0.599 nan 8.230 nan 0.000 0.433 200 K N -0.241 120.152 120.400 -0.010 0.000 2.173 200 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 200 K C 1.331 177.928 176.600 -0.004 0.000 1.046 200 K CA 1.688 57.968 56.287 -0.012 0.000 0.929 200 K CB -0.240 32.253 32.500 -0.012 0.000 0.720 200 K HN 0.461 nan 8.250 nan 0.000 0.453 201 D N -0.404 119.995 120.400 -0.001 0.000 2.350 201 D HA -0.000 4.640 4.640 -0.000 0.000 0.213 201 D C 1.584 177.886 176.300 0.005 0.000 1.031 201 D CA 0.458 54.459 54.000 0.002 0.000 0.861 201 D CB 0.619 41.420 40.800 0.002 0.000 0.926 201 D HN -0.002 nan 8.370 nan 0.000 0.520 202 V N 0.408 120.325 119.914 0.005 0.000 2.721 202 V HA 0.036 4.156 4.120 -0.000 0.000 0.236 202 V C 1.087 177.186 176.094 0.009 0.000 1.116 202 V CA 0.309 62.613 62.300 0.007 0.000 1.148 202 V CB 0.677 32.504 31.823 0.008 0.000 0.886 202 V HN 0.003 nan 8.190 nan 0.000 0.490 203 V N -1.330 118.589 119.914 0.008 0.000 3.109 203 V HA 0.632 4.752 4.120 -0.000 0.000 0.317 203 V C -2.436 173.665 176.094 0.012 0.000 1.074 203 V CA -1.952 60.355 62.300 0.011 0.000 1.033 203 V CB 0.412 32.241 31.823 0.010 0.000 1.111 203 V HN 0.243 nan 8.190 nan 0.000 0.458 204 P HA 0.395 nan 4.420 nan 0.000 0.279 204 P C 0.566 177.876 177.300 0.017 0.000 1.282 204 P CA -0.456 62.666 63.100 0.037 0.000 0.788 204 P CB 0.621 32.361 31.700 0.066 0.000 1.139 205 E N -1.028 119.188 120.200 0.026 0.000 2.085 205 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 205 E C -0.207 176.248 176.600 -0.242 0.000 0.994 205 E CA 1.293 57.644 56.400 -0.081 0.000 0.801 205 E CB -0.112 29.576 29.700 -0.019 0.000 0.743 205 E HN 0.408 nan 8.360 nan 0.000 0.453 206 W N 0.689 121.987 121.300 -0.003 0.000 2.478 206 W HA 0.386 5.046 4.660 -0.000 0.000 0.318 206 W C -0.362 176.150 176.519 -0.012 0.000 1.062 206 W CA -0.776 56.564 57.345 -0.007 0.000 1.210 206 W CB 1.345 30.799 29.460 -0.010 0.000 1.325 206 W HN -0.220 nan 8.180 nan 0.000 0.496 207 V N 0.668 120.690 119.914 0.180 0.000 3.102 207 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 207 V C -0.732 175.403 176.094 0.068 0.000 1.135 207 V CA -1.773 60.582 62.300 0.092 0.000 1.022 207 V CB 2.192 34.031 31.823 0.026 0.000 1.056 207 V HN 0.570 nan 8.190 nan 0.000 0.436 208 R N 1.456 121.969 120.500 0.023 0.000 2.637 208 R HA 0.776 5.116 4.340 -0.000 0.000 0.291 208 R C -0.706 175.562 176.300 -0.054 0.000 0.963 208 R CA -0.656 55.432 56.100 -0.019 0.000 0.901 208 R CB 2.002 32.297 30.300 -0.008 0.000 1.160 208 R HN 0.954 nan 8.270 nan 0.000 0.457 209 I N -1.372 119.133 120.570 -0.108 0.000 2.750 209 I HA 0.923 5.093 4.170 -0.000 0.000 0.308 209 I C 0.046 176.111 176.117 -0.087 0.000 1.016 209 I CA -0.591 60.640 61.300 -0.115 0.000 1.098 209 I CB 2.371 40.234 38.000 -0.229 0.000 1.279 209 I HN 0.693 nan 8.210 nan 0.000 0.454 210 G N 2.615 111.294 108.800 -0.201 0.000 2.435 210 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 210 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 210 G C -2.059 172.434 174.900 -0.679 0.000 1.240 210 G CA -0.650 44.186 45.100 -0.439 0.000 0.872 210 G HN 0.503 nan 8.290 nan 0.000 0.480 211 F N 0.952 120.761 119.950 -0.234 0.000 2.551 211 F HA 0.799 5.326 4.527 -0.000 0.000 0.316 211 F C 0.506 176.219 175.800 -0.145 0.000 1.089 211 F CA -1.001 56.858 58.000 -0.235 0.000 0.915 211 F CB 2.569 41.377 39.000 -0.320 0.000 1.186 211 F HN 0.626 nan 8.300 nan 0.000 0.456 212 S N 0.872 116.617 115.700 0.075 0.000 2.569 212 S HA 0.996 5.466 4.470 -0.000 0.000 0.280 212 S C -1.176 173.378 174.600 -0.076 0.000 1.111 212 S CA -0.863 57.334 58.200 -0.006 0.000 0.887 212 S CB 2.139 65.325 63.200 -0.024 0.000 1.095 212 S HN 1.110 nan 8.310 nan 0.000 0.476 213 A N 1.311 124.046 122.820 -0.142 0.000 2.488 213 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 213 A C -0.295 177.117 177.584 -0.287 0.000 1.044 213 A CA -0.589 51.250 52.037 -0.331 0.000 0.693 213 A CB 1.417 20.124 19.000 -0.488 0.000 1.272 213 A HN 1.556 nan 8.150 nan 0.000 0.402 214 T N -1.162 113.209 114.554 -0.305 0.000 2.901 214 T HA 0.913 5.263 4.350 -0.000 0.000 0.293 214 T C -0.109 174.555 174.700 -0.060 0.000 1.084 214 T CA -0.051 61.967 62.100 -0.137 0.000 1.008 214 T CB 1.664 70.489 68.868 -0.073 0.000 1.170 214 T HN 1.752 nan 8.240 nan 0.000 0.509 215 T N -2.272 112.297 114.554 0.025 0.000 2.865 215 T HA 0.875 5.225 4.350 -0.000 0.000 0.294 215 T C 0.351 175.094 174.700 0.072 0.000 1.119 215 T CA -0.188 61.971 62.100 0.099 0.000 1.007 215 T CB 1.612 70.585 68.868 0.175 0.000 1.225 215 T HN 1.141 nan 8.240 nan 0.000 0.515 216 G N -0.222 108.632 108.800 0.090 0.000 3.324 216 G HA2 0.577 4.537 3.960 -0.000 0.000 0.188 216 G HA3 0.577 4.537 3.960 -0.000 0.000 0.188 216 G C 1.156 176.113 174.900 0.096 0.000 1.384 216 G CA 0.081 45.221 45.100 0.067 0.000 0.841 216 G HN 1.061 nan 8.290 nan 0.000 0.758 217 A N -0.491 122.375 122.820 0.077 0.000 2.014 217 A HA 0.326 4.645 4.320 -0.000 0.000 0.218 217 A C 1.014 178.672 177.584 0.124 0.000 1.163 217 A CA 1.121 53.212 52.037 0.090 0.000 0.652 217 A CB -0.227 18.803 19.000 0.050 0.000 0.808 217 A HN 0.454 nan 8.150 nan 0.000 0.449 218 E N -1.687 118.559 120.200 0.077 0.000 2.235 218 E HA 0.573 4.923 4.350 -0.000 0.000 0.265 218 E C -1.323 175.309 176.600 0.053 0.000 0.940 218 E CA -0.733 55.651 56.400 -0.026 0.000 0.819 218 E CB 1.474 31.123 29.700 -0.084 0.000 1.206 218 E HN 0.498 nan 8.360 nan 0.000 0.409 219 Y N -1.172 119.137 120.300 0.016 0.000 2.625 219 Y HA 0.848 5.398 4.550 -0.000 0.000 0.338 219 Y C -1.241 174.657 175.900 -0.003 0.000 1.123 219 Y CA -1.243 56.874 58.100 0.029 0.000 1.046 219 Y CB 1.150 39.624 38.460 0.025 0.000 1.299 219 Y HN 0.535 nan 8.280 nan 0.000 0.464 220 A N 0.831 123.756 122.820 0.176 0.000 2.605 220 A HA 0.833 5.153 4.320 -0.000 0.000 0.294 220 A C -1.562 175.984 177.584 -0.062 0.000 1.062 220 A CA -0.572 51.451 52.037 -0.024 0.000 0.682 220 A CB 0.743 19.597 19.000 -0.244 0.000 1.278 220 A HN 1.737 nan 8.150 nan 0.000 0.410 221 A N 0.902 123.666 122.820 -0.093 0.000 2.363 221 A HA 0.644 4.964 4.320 -0.000 0.000 0.270 221 A C -0.532 176.935 177.584 -0.195 0.000 1.121 221 A CA -0.076 51.933 52.037 -0.047 0.000 0.800 221 A CB -0.249 18.741 19.000 -0.017 0.000 1.052 221 A HN 0.878 nan 8.150 nan 0.000 0.493 222 H N 1.023 120.081 119.070 -0.019 0.000 2.511 222 H HA 0.573 5.129 4.556 -0.000 0.000 0.328 222 H C -0.701 174.586 175.328 -0.069 0.000 1.044 222 H CA -0.213 55.805 56.048 -0.051 0.000 1.212 222 H CB 1.160 30.888 29.762 -0.056 0.000 1.428 222 H HN 0.752 nan 8.280 nan 0.000 0.483 223 E N 1.749 121.947 120.200 -0.004 0.000 2.314 223 E HA 0.485 4.835 4.350 -0.000 0.000 0.272 223 E C -1.033 175.499 176.600 -0.113 0.000 0.884 223 E CA -0.928 55.445 56.400 -0.046 0.000 0.753 223 E CB 3.008 32.689 29.700 -0.033 0.000 1.213 223 E HN 0.204 nan 8.360 nan 0.000 0.432 224 V N 4.064 123.894 119.914 -0.139 0.000 2.483 224 V HA 0.250 4.370 4.120 -0.000 0.000 0.295 224 V C 0.556 176.612 176.094 -0.063 0.000 1.035 224 V CA -0.293 61.891 62.300 -0.192 0.000 0.896 224 V CB 1.404 33.019 31.823 -0.347 0.000 0.986 224 V HN 0.697 nan 8.190 nan 0.000 0.447 225 L N 2.128 123.329 121.223 -0.037 0.000 2.500 225 L HA 0.358 4.697 4.340 -0.000 0.000 0.219 225 L C 0.520 177.432 176.870 0.070 0.000 1.057 225 L CA 0.482 55.333 54.840 0.018 0.000 0.854 225 L CB 0.532 42.596 42.059 0.009 0.000 1.078 225 L HN 0.632 nan 8.230 nan 0.000 0.480 226 S N -1.461 114.298 115.700 0.099 0.000 2.550 226 S HA 0.566 5.035 4.470 -0.000 0.000 0.270 226 S C -2.140 172.654 174.600 0.324 0.000 1.145 226 S CA -0.521 57.786 58.200 0.179 0.000 0.852 226 S CB 2.696 65.982 63.200 0.143 0.000 1.119 226 S HN 0.165 nan 8.310 nan 0.000 0.465 227 W N 2.317 123.699 121.300 0.138 0.000 3.372 227 W HA 0.677 5.337 4.660 -0.000 0.000 0.315 227 W C -1.396 175.222 176.519 0.165 0.000 1.223 227 W CA -0.742 56.724 57.345 0.202 0.000 1.202 227 W CB 1.369 31.006 29.460 0.294 0.000 1.367 227 W HN 0.828 nan 8.180 nan 0.000 0.531 228 S N 3.988 119.880 115.700 0.319 0.000 2.541 228 S HA 0.846 5.316 4.470 -0.000 0.000 0.271 228 S C -1.632 173.042 174.600 0.123 0.000 1.133 228 S CA -0.684 57.559 58.200 0.072 0.000 0.876 228 S CB 2.554 65.819 63.200 0.108 0.000 1.105 228 S HN 0.627 nan 8.310 nan 0.000 0.470 229 F N 1.323 121.182 119.950 -0.152 0.000 2.601 229 F HA 0.753 5.280 4.527 -0.000 0.000 0.309 229 F C -1.267 174.537 175.800 0.006 0.000 1.089 229 F CA -0.297 57.659 58.000 -0.073 0.000 0.940 229 F CB 1.964 40.834 39.000 -0.217 0.000 1.273 229 F HN 1.044 nan 8.300 nan 0.000 0.450 230 H N 2.309 120.937 119.070 -0.736 0.000 3.026 230 H HA 0.652 5.208 4.556 -0.000 0.000 0.352 230 H C -1.771 173.110 175.328 -0.745 0.000 1.090 230 H CA -0.164 55.584 56.048 -0.500 0.000 1.268 230 H CB 1.853 31.463 29.762 -0.253 0.000 1.816 230 H HN 0.715 nan 8.280 nan 0.000 0.518 231 S N 3.840 118.908 115.700 -1.053 0.000 2.595 231 S HA 0.694 5.164 4.470 -0.000 0.000 0.281 231 S C -1.268 172.968 174.600 -0.607 0.000 1.117 231 S CA -0.974 56.801 58.200 -0.708 0.000 0.873 231 S CB 2.523 65.533 63.200 -0.318 0.000 1.108 231 S HN 0.794 nan 8.310 nan 0.000 0.477 232 E N 0.706 120.697 120.200 -0.348 0.000 2.335 232 E HA 0.628 4.978 4.350 -0.000 0.000 0.280 232 E C -1.951 174.570 176.600 -0.131 0.000 0.918 232 E CA -1.062 55.211 56.400 -0.212 0.000 0.765 232 E CB 1.657 31.272 29.700 -0.142 0.000 1.218 232 E HN 0.531 nan 8.360 nan 0.000 0.425 233 L N 1.276 122.433 121.223 -0.109 0.000 2.385 233 L HA 0.516 4.856 4.340 -0.000 0.000 0.273 233 L C -0.930 175.901 176.870 -0.065 0.000 0.990 233 L CA -0.161 54.623 54.840 -0.094 0.000 0.821 233 L CB 2.196 44.178 42.059 -0.128 0.000 1.279 233 L HN 0.655 nan 8.230 nan 0.000 0.412 234 S N 2.593 118.263 115.700 -0.050 0.000 2.603 234 S HA 0.629 5.098 4.470 -0.000 0.000 0.268 234 S C 0.470 175.052 174.600 -0.030 0.000 1.317 234 S CA -0.025 58.156 58.200 -0.033 0.000 1.012 234 S CB 1.139 64.324 63.200 -0.025 0.000 0.926 234 S HN 0.950 nan 8.310 nan 0.000 0.539 235 G N 1.853 110.642 108.800 -0.018 0.000 4.662 235 G HA2 0.443 4.403 3.960 -0.000 0.000 0.328 235 G HA3 0.443 4.403 3.960 -0.000 0.000 0.328 235 G C 0.206 175.101 174.900 -0.008 0.000 1.451 235 G CA -0.628 44.465 45.100 -0.012 0.000 1.154 235 G HN 0.724 nan 8.290 nan 0.000 0.547 236 T N 0.000 114.548 114.554 -0.010 0.000 3.816 236 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 236 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 236 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 236 T HN 0.000 nan 8.240 nan 0.000 0.658