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 1vpc_1_A DATA FIRST_RESID 52 DATA SEQUENCE DTWTGVEALI RILQQLLFIH FRIGCRHSRI GIIQQRRTRN GASKS 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 52 D HA 0.000 4.684 4.640 0.073 0.000 0.175 52 D C 0.000 176.358 176.300 0.096 0.000 2.045 52 D CA 0.000 54.046 54.000 0.076 0.000 0.868 52 D CB 0.000 40.851 40.800 0.086 0.000 0.688 53 T N 3.932 118.558 114.554 0.120 0.000 3.038 53 T HA 0.272 4.701 4.350 0.131 0.000 0.344 53 T C -0.328 174.468 174.700 0.159 0.000 1.054 53 T CA 0.010 62.183 62.100 0.121 0.000 1.092 53 T CB 0.590 69.498 68.868 0.065 0.000 1.031 53 T HN 0.228 8.550 8.240 0.136 0.000 0.482 54 W N 7.732 129.034 121.300 0.003 0.000 2.519 54 W HA -0.078 4.585 4.660 0.004 0.000 0.266 54 W C 0.406 176.928 176.519 0.005 0.000 1.253 54 W CA 1.606 58.954 57.345 0.004 0.000 1.274 54 W CB 0.567 30.030 29.460 0.004 0.000 1.114 54 W HN 0.404 8.777 8.180 0.322 0.000 0.596 55 T N 0.632 115.062 114.554 -0.207 0.000 2.788 55 T HA -0.255 3.995 4.350 -0.409 -0.145 0.268 55 T C 1.833 176.408 174.700 -0.207 0.000 1.044 55 T CA 4.088 66.034 62.100 -0.255 0.000 1.139 55 T CB -0.438 68.362 68.868 -0.114 0.000 0.867 55 T HN -0.164 7.991 8.240 0.008 0.090 0.454 56 G N 0.210 108.939 108.800 -0.119 0.000 2.402 56 G HA2 -0.182 3.729 3.960 -0.082 0.000 0.216 56 G HA3 -0.182 3.751 3.960 -0.045 0.000 0.216 56 G C 1.128 175.964 174.900 -0.106 0.000 1.162 56 G CA 1.748 46.795 45.100 -0.087 0.000 0.777 56 G HN -0.689 7.556 8.290 -0.074 0.000 0.539 57 V N 1.592 121.440 119.914 -0.110 0.000 2.287 57 V HA -0.537 3.558 4.120 -0.041 0.000 0.248 57 V C 1.987 177.934 176.094 -0.245 0.000 1.053 57 V CA 3.444 65.682 62.300 -0.104 0.000 1.027 57 V CB -0.960 30.890 31.823 0.046 0.000 0.646 57 V HN -0.818 7.322 8.190 -0.084 0.000 0.447 58 E N -0.369 119.519 120.200 -0.520 0.000 2.058 58 E HA -0.414 3.652 4.350 -0.473 0.000 0.194 58 E C 2.251 178.699 176.600 -0.253 0.000 0.997 58 E CA 3.078 59.171 56.400 -0.511 0.000 0.801 58 E CB -0.375 28.886 29.700 -0.732 0.000 0.746 58 E HN -0.313 7.702 8.360 -0.575 0.000 0.450 59 A N -1.022 121.676 122.820 -0.202 0.000 1.978 59 A HA -0.241 4.016 4.320 -0.104 0.000 0.220 59 A C 2.312 179.848 177.584 -0.080 0.000 1.170 59 A CA 2.867 54.834 52.037 -0.117 0.000 0.636 59 A CB -0.836 18.104 19.000 -0.100 0.000 0.810 59 A HN -0.360 7.647 8.150 -0.238 0.000 0.448 60 L N -2.145 119.031 121.223 -0.078 0.000 2.027 60 L HA -0.365 3.953 4.340 -0.036 0.000 0.206 60 L C 2.063 178.910 176.870 -0.038 0.000 1.074 60 L CA 2.914 57.725 54.840 -0.047 0.000 0.745 60 L CB -0.106 41.932 42.059 -0.034 0.000 0.898 60 L HN -0.604 7.443 8.230 -0.103 0.121 0.433 61 I N -5.433 115.107 120.570 -0.049 0.000 2.676 61 I HA -0.418 3.744 4.170 -0.013 0.000 0.259 61 I C 1.717 177.825 176.117 -0.014 0.000 1.194 61 I CA 3.070 64.354 61.300 -0.026 0.000 1.473 61 I CB -0.702 37.288 38.000 -0.017 0.000 1.096 61 I HN -0.647 7.516 8.210 -0.079 0.000 0.443 62 R N 0.081 120.564 120.500 -0.028 0.000 2.092 62 R HA -0.255 4.100 4.340 0.026 0.000 0.231 62 R C 2.776 179.086 176.300 0.018 0.000 1.119 62 R CA 3.163 59.262 56.100 -0.001 0.000 0.970 62 R CB -0.286 30.000 30.300 -0.024 0.000 0.864 62 R HN -0.280 7.954 8.270 -0.059 0.000 0.440 63 I N -0.486 120.084 120.570 0.000 0.000 2.252 63 I HA -0.316 3.864 4.170 0.016 0.000 0.245 63 I C 1.670 177.796 176.117 0.015 0.000 1.102 63 I CA 1.198 62.502 61.300 0.007 0.000 1.385 63 I CB -1.196 36.800 38.000 -0.007 0.000 1.064 63 I HN -0.747 7.453 8.210 -0.017 0.000 0.414 64 L N -1.769 119.457 121.223 0.004 0.000 2.083 64 L HA -0.464 3.866 4.340 -0.015 0.000 0.209 64 L C 2.294 179.166 176.870 0.004 0.000 1.083 64 L CA 3.061 57.897 54.840 -0.006 0.000 0.752 64 L CB -0.582 41.468 42.059 -0.015 0.000 0.899 64 L HN -0.481 7.747 8.230 -0.003 0.000 0.433 65 Q N -2.559 117.264 119.800 0.038 0.000 2.172 65 Q HA -0.311 4.030 4.340 0.002 0.000 0.200 65 Q C 2.431 178.561 176.000 0.217 0.000 0.964 65 Q CA 2.415 58.263 55.803 0.076 0.000 0.855 65 Q CB -1.026 27.770 28.738 0.097 0.000 0.918 65 Q HN -0.344 7.950 8.270 0.041 0.000 0.444 66 Q N 0.593 120.519 119.800 0.211 0.000 2.050 66 Q HA -0.284 4.275 4.340 0.365 0.000 0.202 66 Q C 2.775 178.871 176.000 0.160 0.000 0.980 66 Q CA 3.027 58.964 55.803 0.222 0.000 0.840 66 Q CB -0.060 28.738 28.738 0.100 0.000 0.898 66 Q HN -0.611 7.644 8.270 0.126 0.090 0.424 67 L N -1.740 119.527 121.223 0.073 0.000 2.191 67 L HA -0.322 4.041 4.340 0.039 0.000 0.212 67 L C 2.497 179.358 176.870 -0.014 0.000 1.103 67 L CA 2.787 57.644 54.840 0.027 0.000 0.769 67 L CB -0.525 41.529 42.059 -0.010 0.000 0.908 67 L HN -0.110 8.156 8.230 0.059 0.000 0.438 68 L N -0.760 120.428 121.223 -0.059 0.000 2.068 68 L HA -0.368 3.737 4.340 -0.392 0.000 0.204 68 L C 2.160 178.900 176.870 -0.217 0.000 1.076 68 L CA 2.978 57.666 54.840 -0.253 0.000 0.753 68 L CB -0.131 41.789 42.059 -0.231 0.000 0.910 68 L HN -0.619 7.454 8.230 0.009 0.162 0.439 69 F N -0.637 119.340 119.950 0.045 0.000 2.091 69 F HA -0.469 4.301 4.527 0.405 0.000 0.299 69 F C 2.361 178.232 175.800 0.118 0.000 1.103 69 F CA 4.527 62.635 58.000 0.180 0.000 1.228 69 F CB -0.531 38.541 39.000 0.121 0.000 0.984 69 F HN -0.300 8.109 8.300 0.182 0.000 0.477 70 I N -2.188 118.530 120.570 0.246 0.000 2.163 70 I HA -0.676 3.569 4.170 0.126 0.000 0.243 70 I C 1.416 177.580 176.117 0.078 0.000 1.085 70 I CA 4.232 65.609 61.300 0.128 0.000 1.347 70 I CB -0.414 37.635 38.000 0.083 0.000 1.044 70 I HN 0.069 8.428 8.210 0.247 0.000 0.408 71 H N 0.928 119.938 119.070 -0.101 0.000 2.387 71 H HA -0.351 4.142 4.556 -0.105 0.000 0.299 71 H C 2.311 177.560 175.328 -0.131 0.000 1.099 71 H CA 4.415 60.354 56.048 -0.183 0.000 1.315 71 H CB 0.057 29.620 29.762 -0.332 0.000 1.380 71 H HN -0.581 7.645 8.280 0.056 0.088 0.513 72 F N -2.086 117.949 119.950 0.143 0.000 2.206 72 F HA -0.329 4.227 4.527 0.049 0.000 0.298 72 F C 2.053 177.883 175.800 0.050 0.000 1.090 72 F CA 3.240 61.288 58.000 0.080 0.000 1.323 72 F CB -0.902 38.154 39.000 0.093 0.000 1.028 72 F HN -0.103 8.136 8.300 -0.100 0.000 0.492 73 R N -0.745 119.899 120.500 0.240 0.000 2.066 73 R HA -0.279 4.151 4.340 0.150 0.000 0.232 73 R C 2.646 178.993 176.300 0.077 0.000 1.131 73 R CA 3.397 59.586 56.100 0.148 0.000 0.955 73 R CB 0.013 30.395 30.300 0.136 0.000 0.851 73 R HN -0.451 7.975 8.270 0.260 0.000 0.432 74 I N -2.228 118.362 120.570 0.033 0.000 2.286 74 I HA -0.264 3.916 4.170 0.018 0.000 0.245 74 I C 1.866 177.973 176.117 -0.016 0.000 1.104 74 I CA 1.996 63.292 61.300 -0.006 0.000 1.397 74 I CB -1.056 36.915 38.000 -0.048 0.000 1.072 74 I HN -0.090 8.142 8.210 0.037 0.000 0.417 75 G N -2.483 106.268 108.800 -0.081 0.000 2.448 75 G HA2 -0.272 3.671 3.960 -0.028 0.000 0.219 75 G HA3 -0.272 3.667 3.960 -0.145 -0.066 0.219 75 G C 1.211 176.146 174.900 0.057 0.000 1.127 75 G CA 1.937 47.008 45.100 -0.049 0.000 0.766 75 G HN -0.281 7.943 8.290 -0.110 0.000 0.552 76 C N 0.700 120.044 119.300 0.074 0.000 2.453 76 C HA -0.132 4.468 4.460 0.068 -0.100 0.277 76 C C 0.602 175.627 174.990 0.058 0.000 1.262 76 C CA 1.986 61.047 59.018 0.071 0.000 1.718 76 C CB -0.314 27.473 27.740 0.078 0.000 2.031 76 C HN -0.582 7.660 8.230 0.075 0.032 0.480 77 R N -3.663 116.875 120.500 0.063 0.000 2.328 77 R HA -0.139 4.224 4.340 0.039 0.000 0.206 77 R C 0.458 176.814 176.300 0.093 0.000 0.990 77 R CA 1.400 57.535 56.100 0.059 0.000 1.085 77 R CB -0.622 29.707 30.300 0.049 0.000 0.998 77 R HN -0.812 7.496 8.270 0.065 0.000 0.484 78 H N 0.514 119.577 119.070 -0.012 0.000 2.329 78 H HA 0.137 4.686 4.556 -0.013 0.000 0.285 78 H C -0.500 174.822 175.328 -0.010 0.000 1.062 78 H CA 0.374 56.412 56.048 -0.017 0.000 1.511 78 H CB 1.894 31.636 29.762 -0.033 0.000 1.471 78 H HN -0.326 7.831 8.280 0.136 0.205 0.613 79 S N -0.086 115.624 115.700 0.016 0.000 2.525 79 S HA 0.015 4.561 4.470 -0.087 -0.128 0.278 79 S C -0.559 174.046 174.600 0.008 0.000 1.234 79 S CA -0.163 58.028 58.200 -0.016 0.000 1.058 79 S CB 1.620 64.848 63.200 0.047 0.000 0.983 79 S HN -0.492 7.921 8.310 0.172 0.000 0.495 80 R N 0.705 121.199 120.500 -0.009 0.000 3.056 80 R HA -0.387 4.092 4.340 -0.005 -0.142 0.264 80 R C -1.608 174.692 176.300 0.001 0.000 1.005 80 R CA 0.759 56.859 56.100 0.001 0.000 0.665 80 R CB -2.753 27.556 30.300 0.015 0.000 1.296 80 R HN 0.421 8.569 8.270 -0.030 0.104 0.404 81 I N -1.935 118.628 120.570 -0.012 0.000 3.025 81 I HA -0.003 4.167 4.170 0.001 0.000 0.236 81 I C 0.664 176.778 176.117 -0.006 0.000 1.063 81 I CA 0.721 62.016 61.300 -0.008 0.000 1.476 81 I CB 0.994 38.983 38.000 -0.018 0.000 1.331 81 I HN -0.239 7.957 8.210 -0.024 0.000 0.457 82 G N -1.678 107.116 108.800 -0.011 0.000 4.142 82 G HA2 0.096 4.052 3.960 -0.006 0.000 0.310 82 G HA3 0.096 4.051 3.960 -0.008 0.000 0.310 82 G C -0.553 174.340 174.900 -0.012 0.000 1.384 82 G CA -0.477 44.618 45.100 -0.009 0.000 0.838 82 G HN -0.162 8.118 8.290 -0.017 0.000 0.512 83 I N -0.229 120.334 120.570 -0.011 0.000 7.141 83 I HA -0.348 3.816 4.170 -0.011 0.000 0.126 83 I C -2.078 174.026 176.117 -0.021 0.000 1.833 83 I CA -0.087 61.205 61.300 -0.013 0.000 2.047 83 I CB -1.270 36.724 38.000 -0.010 0.000 3.597 83 I HN 0.282 8.487 8.210 -0.009 0.000 0.172 84 I N 2.621 123.175 120.570 -0.027 0.000 2.905 84 I HA 0.371 4.689 4.170 -0.044 -0.173 0.297 84 I C -0.427 175.666 176.117 -0.039 0.000 1.358 84 I CA -1.077 60.197 61.300 -0.045 0.000 0.975 84 I CB -1.345 36.615 38.000 -0.066 0.000 1.857 84 I HN -0.048 8.150 8.210 -0.021 0.000 0.612 85 Q N 3.016 122.802 119.800 -0.024 0.000 2.237 85 Q HA 0.188 4.521 4.340 -0.011 0.000 0.164 85 Q C -0.453 175.543 176.000 -0.007 0.000 0.658 85 Q CA 0.833 56.630 55.803 -0.011 0.000 0.895 85 Q CB -0.118 28.619 28.738 -0.003 0.000 1.175 85 Q HN -0.397 7.798 8.270 -0.022 0.062 0.355 86 Q N 0.671 120.467 119.800 -0.006 0.000 2.063 86 Q HA -0.110 4.229 4.340 -0.002 0.000 0.194 86 Q C 0.218 176.214 176.000 -0.008 0.000 0.974 86 Q CA 1.814 57.614 55.803 -0.004 0.000 0.827 86 Q CB 0.719 29.456 28.738 -0.003 0.000 0.902 86 Q HN -0.109 8.157 8.270 -0.008 0.000 0.462 87 R N -0.394 120.100 120.500 -0.010 0.000 2.216 87 R HA 0.245 4.767 4.340 -0.011 -0.188 0.332 87 R C 0.524 176.812 176.300 -0.020 0.000 1.056 87 R CA -0.047 56.046 56.100 -0.013 0.000 0.901 87 R CB -0.009 30.284 30.300 -0.011 0.000 1.039 87 R HN -0.053 8.211 8.270 -0.009 0.000 0.456 88 R N 6.656 127.141 120.500 -0.024 0.000 2.009 88 R HA 0.125 4.439 4.340 -0.044 0.000 0.206 88 R C 1.236 177.518 176.300 -0.030 0.000 1.356 88 R CA 2.379 58.457 56.100 -0.036 0.000 1.088 88 R CB 0.771 31.044 30.300 -0.044 0.000 0.959 88 R HN 0.074 8.333 8.270 -0.019 0.000 0.469 89 T N -2.316 112.224 114.554 -0.023 0.000 3.114 89 T HA 0.094 4.434 4.350 -0.018 0.000 0.240 89 T C -0.433 174.260 174.700 -0.012 0.000 0.983 89 T CA 0.065 62.154 62.100 -0.017 0.000 1.151 89 T CB 1.651 70.509 68.868 -0.016 0.000 0.974 89 T HN -0.429 7.798 8.240 -0.022 0.000 0.442 90 R N 1.926 122.420 120.500 -0.010 0.000 2.459 90 R HA 0.142 4.478 4.340 -0.006 0.000 0.281 90 R C -1.787 174.509 176.300 -0.007 0.000 1.050 90 R CA -0.884 55.212 56.100 -0.007 0.000 1.055 90 R CB 1.351 31.648 30.300 -0.005 0.000 1.045 90 R HN -0.627 7.636 8.270 -0.011 0.000 0.495 91 N N 2.223 120.920 118.700 -0.006 0.000 2.411 91 N HA -0.176 4.560 4.740 -0.007 0.000 0.259 91 N C 0.138 175.646 175.510 -0.004 0.000 1.103 91 N CA 1.169 54.216 53.050 -0.005 0.000 0.954 91 N CB 0.568 39.053 38.487 -0.004 0.000 1.085 91 N HN 0.256 8.633 8.380 -0.005 0.000 0.485 92 G N 5.605 114.403 108.800 -0.003 0.000 3.626 92 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.241 92 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.241 92 G C -1.748 173.151 174.900 -0.001 0.000 1.824 92 G CA -0.096 45.003 45.100 -0.001 0.000 1.511 92 G HN 0.062 8.349 8.290 -0.005 0.000 0.600 93 A N 0.818 123.638 122.820 -0.001 0.000 2.287 93 A HA 0.198 4.520 4.320 0.002 0.000 0.273 93 A C 0.087 177.670 177.584 -0.002 0.000 1.091 93 A CA -0.827 51.210 52.037 0.000 0.000 0.817 93 A CB 0.987 19.988 19.000 0.001 0.000 1.069 93 A HN -0.201 7.948 8.150 -0.001 0.000 0.492 94 S N -1.057 114.642 115.700 -0.001 0.000 2.344 94 S HA -0.256 4.208 4.470 -0.010 0.000 0.217 94 S C -0.208 174.389 174.600 -0.005 0.000 1.033 94 S CA 2.762 60.959 58.200 -0.005 0.000 1.017 94 S CB 0.233 63.433 63.200 -0.001 0.000 0.941 94 S HN 0.097 8.408 8.310 0.002 0.000 0.430 95 K N -2.240 118.159 120.400 -0.002 0.000 2.668 95 K HA 0.187 4.505 4.320 -0.003 0.000 0.246 95 K C -1.933 174.667 176.600 0.001 0.000 0.976 95 K CA -0.730 55.556 56.287 -0.001 0.000 0.902 95 K CB 0.748 33.248 32.500 -0.001 0.000 1.172 95 K HN -0.284 7.967 8.250 0.001 0.000 0.452 96 S N 0.000 115.700 115.700 0.000 0.000 2.498 96 S HA 0.000 4.471 4.470 0.001 0.000 0.327 96 S CA 0.000 58.200 58.200 0.001 0.000 1.107 96 S CB 0.000 63.201 63.200 0.001 0.000 0.593 96 S HN 0.000 8.309 8.310 -0.001 0.000 0.517