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 1vcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK DATA SEQUENCE LED 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 A HA 0.000 4.334 4.320 0.023 0.000 0.244 1 A C 0.000 177.680 177.584 0.160 0.000 1.274 1 A CA 0.000 52.094 52.037 0.095 0.000 0.836 1 A CB 0.000 19.065 19.000 0.109 0.000 0.831 2 K N -1.215 119.223 120.400 0.064 0.000 2.259 2 K HA 1.006 5.667 4.320 0.226 -0.206 0.252 2 K C -1.372 175.266 176.600 0.063 0.000 0.936 2 K CA -1.589 54.771 56.287 0.121 0.000 0.810 2 K CB 3.463 35.971 32.500 0.013 0.000 1.143 2 K HN 0.356 8.575 8.250 -0.051 0.000 0.427 3 W N 1.644 122.993 121.300 0.082 0.000 2.785 3 W HA 0.473 5.274 4.660 -0.001 -0.142 0.333 3 W C -1.368 175.295 176.519 0.240 0.000 1.062 3 W CA -0.980 56.419 57.345 0.090 0.000 1.233 3 W CB 3.424 32.841 29.460 -0.071 0.000 1.413 3 W HN 0.969 9.468 8.180 0.531 0.000 0.489 4 V N 1.861 121.972 119.914 0.328 0.000 2.547 4 V HA 0.701 5.113 4.120 0.218 -0.161 0.299 4 V C -2.031 174.035 176.094 -0.047 0.000 1.040 4 V CA -2.921 59.483 62.300 0.173 0.000 0.913 4 V CB 3.458 35.304 31.823 0.038 0.000 0.992 4 V HN 1.040 9.361 8.190 0.218 0.000 0.449 5 C N 9.012 128.133 119.300 -0.298 0.000 2.442 5 C HA 0.091 3.551 4.460 -1.666 0.000 0.362 5 C C 0.847 175.648 174.990 -0.315 0.000 1.242 5 C CA -0.960 57.558 59.018 -0.833 0.000 1.741 5 C CB -1.743 25.660 27.740 -0.561 0.000 2.378 5 C HN 0.982 9.204 8.230 -0.013 0.000 0.549 6 K N 9.313 129.561 120.400 -0.253 0.000 2.280 6 K HA -0.239 4.034 4.320 -0.078 0.000 0.202 6 K C 0.623 177.177 176.600 -0.075 0.000 1.047 6 K CA 3.065 59.288 56.287 -0.105 0.000 0.942 6 K CB -0.016 32.452 32.500 -0.053 0.000 0.739 6 K HN 0.744 8.798 8.250 -0.327 0.000 0.457 7 I N -2.081 118.432 120.570 -0.094 0.000 2.235 7 I HA -0.186 3.964 4.170 -0.033 0.000 0.241 7 I C 1.364 177.462 176.117 -0.032 0.000 1.085 7 I CA 1.666 62.935 61.300 -0.051 0.000 1.378 7 I CB -0.144 37.828 38.000 -0.047 0.000 1.076 7 I HN -0.156 7.916 8.210 -0.156 0.044 0.415 8 C N -4.704 114.578 119.300 -0.029 0.000 3.392 8 C HA 0.429 4.893 4.460 0.007 0.000 0.301 8 C C 1.175 176.190 174.990 0.042 0.000 1.354 8 C CA -1.094 57.931 59.018 0.012 0.000 1.732 8 C CB 3.380 31.136 27.740 0.027 0.000 2.269 8 C HN -0.227 7.968 8.230 -0.059 0.000 0.673 9 G N 1.148 109.967 108.800 0.033 0.000 2.195 9 G HA2 -0.418 3.553 3.960 0.018 0.000 0.246 9 G HA3 -0.418 3.568 3.960 0.045 0.000 0.246 9 G C -1.283 173.682 174.900 0.109 0.000 0.984 9 G CA 0.009 45.139 45.100 0.049 0.000 0.633 9 G HN -0.035 8.249 8.290 -0.009 0.000 0.525 10 Y N 1.376 121.706 120.300 0.051 0.000 2.702 10 Y HA -0.238 4.387 4.550 0.126 0.000 0.336 10 Y C -1.544 174.488 175.900 0.221 0.000 1.235 10 Y CA 0.916 59.101 58.100 0.141 0.000 1.492 10 Y CB 0.794 39.367 38.460 0.188 0.000 1.308 10 Y HN -0.871 7.494 8.280 0.249 0.064 0.589 11 I N 6.681 126.943 120.570 -0.512 0.000 2.355 11 I HA 0.315 4.683 4.170 0.030 -0.180 0.288 11 I C -0.980 174.859 176.117 -0.464 0.000 0.999 11 I CA -2.205 58.930 61.300 -0.274 0.000 1.163 11 I CB 0.475 38.387 38.000 -0.146 0.000 1.316 11 I HN -0.200 7.649 8.210 -0.602 0.000 0.454 12 Y N 9.199 129.499 120.300 -0.000 0.000 2.404 12 Y HA -0.067 4.534 4.550 0.085 0.000 0.344 12 Y C -2.263 173.730 175.900 0.155 0.000 0.995 12 Y CA -0.778 57.430 58.100 0.180 0.000 1.201 12 Y CB 1.646 40.361 38.460 0.425 0.000 1.151 12 Y HN 0.954 9.438 8.280 0.503 0.098 0.517 13 D N 8.916 129.000 120.400 -0.527 0.000 2.349 13 D HA 0.261 4.801 4.640 -0.167 0.000 0.232 13 D C 0.032 175.960 176.300 -0.620 0.000 1.071 13 D CA -2.272 51.506 54.000 -0.371 0.000 0.832 13 D CB 1.436 42.110 40.800 -0.209 0.000 1.086 13 D HN 0.368 8.386 8.370 -0.588 0.000 0.504 14 E N 6.573 126.559 120.200 -0.356 0.000 2.209 14 E HA -0.378 3.870 4.350 -0.334 -0.098 0.196 14 E C 1.425 177.942 176.600 -0.138 0.000 0.993 14 E CA 2.921 59.198 56.400 -0.205 0.000 0.819 14 E CB 0.113 29.854 29.700 0.069 0.000 0.745 14 E HN 0.138 8.427 8.360 -0.118 0.000 0.477 15 D N -1.217 119.114 120.400 -0.116 0.000 2.224 15 D HA -0.142 4.473 4.640 -0.042 0.000 0.205 15 D C 0.833 177.088 176.300 -0.074 0.000 0.965 15 D CA 2.549 56.508 54.000 -0.068 0.000 0.852 15 D CB -0.447 40.324 40.800 -0.047 0.000 0.947 15 D HN -0.441 8.072 8.370 -0.116 -0.213 0.494 16 A N -3.272 119.474 122.820 -0.124 0.000 2.044 16 A HA 0.101 4.398 4.320 -0.039 0.000 0.213 16 A C 0.624 178.176 177.584 -0.052 0.000 1.169 16 A CA 0.311 52.301 52.037 -0.079 0.000 0.724 16 A CB 0.959 19.913 19.000 -0.076 0.000 0.840 16 A HN -0.408 7.467 8.150 -0.198 0.157 0.463 17 G N 0.153 108.875 108.800 -0.130 0.000 2.575 17 G HA2 -0.362 3.662 3.960 0.107 0.000 0.267 17 G HA3 -0.362 3.643 3.960 0.075 0.000 0.267 17 G C -1.868 173.160 174.900 0.214 0.000 1.264 17 G CA 0.052 45.180 45.100 0.047 0.000 0.935 17 G HN -0.336 7.778 8.290 -0.292 0.000 0.568 18 D N -0.601 119.963 120.400 0.273 0.000 2.978 18 D HA 0.477 5.301 4.640 0.307 0.000 0.268 18 D C -1.444 174.982 176.300 0.210 0.000 1.252 18 D CA -1.615 52.583 54.000 0.329 0.000 0.771 18 D CB 0.069 41.206 40.800 0.561 0.000 1.361 18 D HN -0.308 8.069 8.370 0.206 0.117 0.558 19 P HA -0.180 4.377 4.420 0.082 -0.087 0.216 19 P C 0.929 178.280 177.300 0.085 0.000 1.153 19 P CA 2.114 65.271 63.100 0.094 0.000 0.858 19 P CB 0.215 31.958 31.700 0.071 0.000 0.789 20 D N -3.673 116.781 120.400 0.090 0.000 2.351 20 D HA -0.163 4.507 4.640 0.051 0.000 0.216 20 D C 0.329 176.665 176.300 0.061 0.000 0.968 20 D CA 2.276 56.315 54.000 0.065 0.000 0.899 20 D CB -0.582 40.253 40.800 0.059 0.000 0.907 20 D HN 0.488 8.899 8.370 0.108 0.024 0.514 21 N N -3.133 115.624 118.700 0.096 0.000 2.282 21 N HA 0.195 4.965 4.740 0.049 0.000 0.240 21 N C -0.346 175.231 175.510 0.111 0.000 1.182 21 N CA -0.606 52.498 53.050 0.091 0.000 0.874 21 N CB 0.797 39.341 38.487 0.095 0.000 1.126 21 N HN -0.564 7.718 8.380 0.130 0.176 0.516 22 G N -1.228 107.624 108.800 0.086 0.000 2.136 22 G HA2 -0.320 3.668 3.960 0.047 0.000 0.242 22 G HA3 -0.320 3.672 3.960 0.054 0.000 0.242 22 G C -0.738 174.198 174.900 0.059 0.000 0.989 22 G CA 0.339 45.477 45.100 0.063 0.000 0.682 22 G HN -0.014 8.141 8.290 0.082 0.185 0.522 23 I N 1.106 121.727 120.570 0.085 0.000 2.390 23 I HA 0.204 4.380 4.170 0.011 0.000 0.283 23 I C -0.822 175.333 176.117 0.064 0.000 1.016 23 I CA -2.449 58.885 61.300 0.056 0.000 1.151 23 I CB -0.497 37.539 38.000 0.059 0.000 1.293 23 I HN -0.228 7.964 8.210 0.119 0.089 0.458 24 S N 8.049 123.768 115.700 0.032 0.000 2.585 24 S HA 0.274 4.766 4.470 0.036 0.000 0.273 24 S C -1.833 172.784 174.600 0.027 0.000 1.339 24 S CA -1.928 56.289 58.200 0.029 0.000 1.028 24 S CB -0.847 62.362 63.200 0.014 0.000 0.906 24 S HN 0.395 8.713 8.310 0.014 0.000 0.528 25 P HA -0.371 4.041 4.420 -0.003 0.006 0.265 25 P C 0.364 177.665 177.300 0.001 0.000 1.193 25 P CA 1.244 64.347 63.100 0.005 0.000 0.765 25 P CB -0.155 31.546 31.700 0.002 0.000 0.823 26 G N 3.300 112.097 108.800 -0.005 0.000 2.176 26 G HA2 -0.357 3.632 3.960 0.001 0.000 0.232 26 G HA3 -0.357 3.604 3.960 0.002 0.000 0.232 26 G C -0.571 174.337 174.900 0.014 0.000 0.986 26 G CA -0.136 44.965 45.100 0.003 0.000 0.643 26 G HN 0.660 8.937 8.290 -0.022 0.000 0.522 27 T N 4.712 119.280 114.554 0.024 0.000 2.761 27 T HA -0.025 4.438 4.350 -0.013 -0.121 0.296 27 T C -0.504 174.228 174.700 0.053 0.000 0.934 27 T CA 1.377 63.483 62.100 0.010 0.000 1.091 27 T CB 0.269 69.124 68.868 -0.023 0.000 0.896 27 T HN -0.682 7.529 8.240 0.031 0.048 0.515 28 K N 6.710 127.117 120.400 0.011 0.000 2.295 28 K HA -0.171 4.351 4.320 0.145 -0.115 0.270 28 K C 1.171 177.710 176.600 -0.102 0.000 1.011 28 K CA -0.158 56.156 56.287 0.045 0.000 0.953 28 K CB 0.478 33.005 32.500 0.045 0.000 0.956 28 K HN 0.064 8.613 8.250 -0.016 -0.309 0.477 29 F N 5.306 125.072 119.950 -0.308 0.000 2.154 29 F HA -0.371 3.542 4.527 -1.023 0.000 0.301 29 F C 1.449 176.841 175.800 -0.680 0.000 1.087 29 F CA 4.276 61.784 58.000 -0.821 0.000 1.274 29 F CB 0.482 38.529 39.000 -1.589 0.000 1.009 29 F HN 0.422 9.149 8.300 0.147 -0.339 0.485 30 E N -2.537 117.505 120.200 -0.262 0.000 2.268 30 E HA -0.210 3.990 4.350 -0.250 0.000 0.195 30 E C 0.771 177.214 176.600 -0.261 0.000 0.995 30 E CA 2.503 58.777 56.400 -0.211 0.000 0.836 30 E CB -0.745 28.937 29.700 -0.031 0.000 0.763 30 E HN 0.481 8.782 8.360 -0.084 0.008 0.491 31 E N -3.038 117.000 120.200 -0.270 0.000 2.478 31 E HA -0.104 4.139 4.350 -0.179 0.000 0.194 31 E C -0.039 176.363 176.600 -0.329 0.000 1.045 31 E CA 0.086 56.346 56.400 -0.233 0.000 0.868 31 E CB 0.402 30.008 29.700 -0.157 0.000 0.885 31 E HN -0.483 7.551 8.360 -0.258 0.171 0.505 32 L N 1.439 122.332 121.223 -0.551 0.000 2.490 32 L HA -0.092 3.906 4.340 -0.570 0.000 0.274 32 L C -2.042 174.580 176.870 -0.414 0.000 1.201 32 L CA -1.306 53.136 54.840 -0.663 0.000 0.869 32 L CB -0.623 40.691 42.059 -1.243 0.000 1.123 32 L HN -0.888 6.776 8.230 -0.661 0.169 0.484 33 P HA -0.053 4.292 4.420 -0.124 0.000 0.267 33 P C -0.206 177.027 177.300 -0.113 0.000 1.201 33 P CA -0.239 62.783 63.100 -0.130 0.000 0.775 33 P CB 0.688 32.359 31.700 -0.049 0.000 0.854 34 D N -0.625 119.723 120.400 -0.085 0.000 2.218 34 D HA -0.307 4.275 4.640 -0.097 0.000 0.204 34 D C 0.253 176.536 176.300 -0.028 0.000 0.976 34 D CA 2.961 56.921 54.000 -0.067 0.000 0.853 34 D CB -0.369 40.403 40.800 -0.047 0.000 0.939 34 D HN 0.346 8.670 8.370 -0.077 0.000 0.481 35 D N -4.702 115.691 120.400 -0.012 0.000 2.328 35 D HA -0.123 4.508 4.640 -0.015 0.000 0.221 35 D C -0.692 175.613 176.300 0.008 0.000 1.072 35 D CA -0.759 53.236 54.000 -0.007 0.000 0.850 35 D CB -0.931 39.859 40.800 -0.016 0.000 0.922 35 D HN -0.205 8.118 8.370 -0.018 0.036 0.516 36 W N 1.798 122.991 121.300 -0.178 0.000 2.238 36 W HA -0.073 4.491 4.660 -0.160 0.000 0.321 36 W C -1.556 174.848 176.519 -0.190 0.000 1.293 36 W CA 1.465 58.684 57.345 -0.209 0.000 1.204 36 W CB 0.744 30.009 29.460 -0.325 0.000 1.167 36 W HN -0.573 7.500 8.180 0.117 0.177 0.553 37 V N -0.143 119.255 119.914 -0.859 0.000 3.102 37 V HA 0.225 4.181 4.120 -0.401 -0.077 0.312 37 V C -1.721 173.579 176.094 -1.324 0.000 1.135 37 V CA -3.816 58.042 62.300 -0.737 0.000 1.022 37 V CB 3.097 34.708 31.823 -0.353 0.000 1.056 37 V HN -0.380 7.137 8.190 -1.122 0.000 0.436 38 C N 3.603 122.543 119.300 -0.600 0.000 2.523 38 C HA 0.008 4.244 4.460 -0.374 0.000 0.406 38 C C 1.062 175.730 174.990 -0.537 0.000 1.449 38 C CA -1.255 57.543 59.018 -0.367 0.000 1.588 38 C CB -0.188 27.602 27.740 0.084 0.000 2.514 38 C HN 0.362 8.500 8.230 -0.153 0.000 0.606 39 P HA -0.034 4.146 4.420 -0.400 0.000 0.233 39 P C -1.236 175.878 177.300 -0.310 0.000 1.167 39 P CA 1.778 64.610 63.100 -0.446 0.000 0.770 39 P CB -0.140 31.343 31.700 -0.363 0.000 0.837 40 I N -2.111 118.268 120.570 -0.318 0.000 2.512 40 I HA -0.035 4.062 4.170 -0.121 0.000 0.247 40 I C 1.260 177.314 176.117 -0.104 0.000 1.094 40 I CA 0.916 62.122 61.300 -0.156 0.000 1.427 40 I CB -0.148 37.806 38.000 -0.077 0.000 1.149 40 I HN -0.208 7.691 8.210 -0.442 0.046 0.438 41 C N -3.904 115.337 119.300 -0.100 0.000 3.065 41 C HA 0.422 4.848 4.460 -0.056 0.000 0.285 41 C C 1.182 176.125 174.990 -0.078 0.000 1.257 41 C CA -0.976 58.001 59.018 -0.067 0.000 1.691 41 C CB 3.160 30.877 27.740 -0.039 0.000 2.089 41 C HN -0.251 7.910 8.230 -0.115 0.000 0.630 42 G N 1.785 110.514 108.800 -0.119 0.000 2.176 42 G HA2 -0.395 3.505 3.960 -0.176 0.000 0.253 42 G HA3 -0.395 3.508 3.960 -0.095 0.000 0.253 42 G C -0.881 173.973 174.900 -0.076 0.000 0.979 42 G CA 0.020 45.047 45.100 -0.121 0.000 0.641 42 G HN 0.030 8.223 8.290 -0.162 0.000 0.530 43 A N 2.713 125.519 122.820 -0.023 0.000 2.498 43 A HA 0.161 4.499 4.320 0.030 0.000 0.239 43 A C -2.251 175.409 177.584 0.128 0.000 1.068 43 A CA -1.283 50.786 52.037 0.053 0.000 0.766 43 A CB -0.320 18.718 19.000 0.063 0.000 1.003 43 A HN -0.670 7.407 8.150 -0.030 0.055 0.497 44 P HA 0.042 4.513 4.420 0.085 0.000 0.273 44 P C 1.174 178.674 177.300 0.335 0.000 1.250 44 P CA -0.627 62.564 63.100 0.151 0.000 0.793 44 P CB 0.710 32.475 31.700 0.108 0.000 1.011 45 K N 1.234 121.804 120.400 0.284 0.000 2.211 45 K HA -0.418 4.218 4.320 0.526 0.000 0.204 45 K C 2.094 178.998 176.600 0.507 0.000 1.047 45 K CA 4.030 60.549 56.287 0.386 0.000 0.935 45 K CB -0.569 31.961 32.500 0.049 0.000 0.728 45 K HN 0.651 9.001 8.250 0.168 0.000 0.452 46 S N -4.427 111.466 115.700 0.322 0.000 2.465 46 S HA -0.156 4.474 4.470 0.266 0.000 0.241 46 S C 0.882 175.652 174.600 0.284 0.000 1.000 46 S CA 2.062 60.422 58.200 0.267 0.000 0.964 46 S CB -1.333 61.967 63.200 0.167 0.000 0.763 46 S HN 0.234 8.661 8.310 0.242 0.029 0.512 47 E N -0.554 119.851 120.200 0.340 0.000 2.444 47 E HA 0.291 4.733 4.350 0.153 0.000 0.191 47 E C -1.758 174.938 176.600 0.159 0.000 1.041 47 E CA -1.363 55.161 56.400 0.207 0.000 0.883 47 E CB -0.012 29.752 29.700 0.108 0.000 1.024 47 E HN -0.445 8.108 8.360 0.430 0.065 0.470 48 F N -0.404 119.699 119.950 0.255 0.000 2.432 48 F HA 0.746 5.631 4.527 0.243 -0.212 0.329 48 F C 0.212 176.144 175.800 0.219 0.000 1.076 48 F CA -0.740 57.419 58.000 0.264 0.000 1.018 48 F CB 2.675 41.861 39.000 0.311 0.000 1.201 48 F HN -0.458 8.198 8.300 0.709 0.070 0.489 49 E N 2.049 122.430 120.200 0.302 0.000 2.272 49 E HA 0.326 4.733 4.350 0.095 0.000 0.269 49 E C -2.000 174.494 176.600 -0.177 0.000 0.877 49 E CA -2.242 54.202 56.400 0.074 0.000 0.755 49 E CB 4.139 33.840 29.700 0.001 0.000 1.192 49 E HN 0.426 8.959 8.360 0.289 0.000 0.422 50 K N 6.046 126.028 120.400 -0.697 0.000 2.298 50 K HA -0.062 3.443 4.320 -1.543 -0.111 0.280 50 K C -0.184 176.076 176.600 -0.567 0.000 1.032 50 K CA 0.372 55.932 56.287 -1.212 0.000 0.958 50 K CB 0.678 32.183 32.500 -1.657 0.000 0.978 50 K HN 0.471 8.344 8.250 -0.629 0.000 0.472 51 L N 7.422 128.373 121.223 -0.453 0.000 2.328 51 L HA 0.122 4.341 4.340 -0.202 0.000 0.280 51 L C -1.466 175.268 176.870 -0.226 0.000 1.111 51 L CA -0.280 54.413 54.840 -0.246 0.000 0.909 51 L CB -1.102 40.864 42.059 -0.154 0.000 1.277 51 L HN 0.321 8.231 8.230 -0.533 0.000 0.433 52 E N 1.929 122.006 120.200 -0.205 0.000 2.290 52 E HA 0.207 4.478 4.350 -0.132 0.000 0.274 52 E C -1.182 175.351 176.600 -0.112 0.000 0.889 52 E CA -0.924 55.383 56.400 -0.156 0.000 0.760 52 E CB 2.513 32.106 29.700 -0.178 0.000 1.206 52 E HN -0.224 8.016 8.360 -0.200 0.000 0.419 53 D N 0.000 120.351 120.400 -0.082 0.000 0.000 53 D HA 0.000 4.603 4.640 -0.062 0.000 0.000 53 D CA 0.000 53.963 54.000 -0.062 0.000 0.000 53 D CB 0.000 40.771 40.800 -0.048 0.000 0.000 53 D HN 0.000 8.323 8.370 -0.078 0.000 0.000