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 2hgo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TcVScVNFGN GFcGDNcGNS WAcSGc 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 2 T HA 0.000 4.368 4.350 0.030 0.000 0.228 2 T C 0.000 174.726 174.700 0.043 0.000 1.109 2 T CA 0.000 62.120 62.100 0.033 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 c N 2.669 121.296 118.600 0.045 0.000 2.547 3 c HA 0.324 4.936 4.570 0.069 0.000 0.313 3 c C -0.489 173.634 174.090 0.054 0.000 1.191 3 c CA -0.680 55.685 56.329 0.059 0.000 1.474 3 c CB 1.875 44.423 42.510 0.064 0.000 2.081 3 c HN 0.047 8.300 8.230 0.038 0.000 0.476 4 V N 1.226 121.178 119.914 0.063 0.000 3.193 4 V HA 0.406 4.551 4.120 0.041 0.000 0.320 4 V C -0.167 175.968 176.094 0.069 0.000 1.112 4 V CA -2.171 60.160 62.300 0.051 0.000 1.026 4 V CB 1.574 33.417 31.823 0.033 0.000 1.128 4 V HN 0.134 8.370 8.190 0.076 0.000 0.452 5 S N 0.774 116.508 115.700 0.056 0.000 2.354 5 S HA -0.129 4.387 4.470 0.075 0.000 0.219 5 S C -0.244 174.432 174.600 0.127 0.000 1.035 5 S CA 2.400 60.645 58.200 0.075 0.000 1.037 5 S CB 0.074 63.304 63.200 0.050 0.000 0.956 5 S HN 0.224 8.558 8.310 0.039 0.000 0.428 6 c N -2.197 116.450 118.600 0.078 0.000 2.701 6 c HA 0.428 5.246 4.570 0.156 -0.155 0.336 6 c C -0.978 173.048 174.090 -0.108 0.000 1.123 6 c CA -0.815 55.549 56.329 0.058 0.000 1.326 6 c CB 2.969 45.530 42.510 0.085 0.000 1.833 6 c HN -0.583 7.669 8.230 0.037 0.000 0.473 7 V N 1.734 121.485 119.914 -0.273 0.000 2.409 7 V HA 0.376 4.291 4.120 -0.343 0.000 0.291 7 V C -1.627 173.889 176.094 -0.964 0.000 1.020 7 V CA -1.650 60.344 62.300 -0.509 0.000 0.848 7 V CB 1.724 33.280 31.823 -0.446 0.000 0.990 7 V HN 0.659 8.748 8.190 -0.273 -0.063 0.430 8 N N 5.281 123.556 118.700 -0.707 0.000 2.525 8 N HA 0.186 4.751 4.740 -0.576 -0.171 0.271 8 N C -0.870 174.206 175.510 -0.724 0.000 1.194 8 N CA 0.174 52.862 53.050 -0.604 0.000 0.964 8 N CB 1.417 39.740 38.487 -0.272 0.000 1.126 8 N HN 0.261 8.365 8.380 -0.461 0.000 0.452 9 F N 2.085 122.009 119.950 -0.044 0.000 2.573 9 F HA 0.201 4.714 4.527 -0.022 0.000 0.316 9 F C 0.062 175.884 175.800 0.038 0.000 1.148 9 F CA -0.977 57.015 58.000 -0.013 0.000 0.940 9 F CB 2.688 41.668 39.000 -0.033 0.000 1.214 9 F HN 0.851 8.975 8.300 -0.151 0.086 0.448 10 G N 3.800 112.730 108.800 0.216 0.000 2.187 10 G HA2 -0.568 3.455 3.960 0.105 0.000 0.261 10 G HA3 -0.568 3.493 3.960 0.170 0.000 0.261 10 G C 0.227 175.187 174.900 0.099 0.000 1.000 10 G CA 0.594 45.781 45.100 0.144 0.000 0.718 10 G HN 0.607 9.029 8.290 0.221 0.000 0.519 11 N N -2.922 115.814 118.700 0.060 0.000 2.738 11 N HA -0.473 4.390 4.740 -0.021 -0.135 0.249 11 N C -0.466 175.036 175.510 -0.014 0.000 1.047 11 N CA 0.762 53.816 53.050 0.007 0.000 0.707 11 N CB -0.737 37.754 38.487 0.006 0.000 0.937 11 N HN -0.271 8.160 8.380 0.066 -0.011 0.545 12 G N -5.112 103.674 108.800 -0.024 0.000 4.094 12 G HA2 0.052 3.916 3.960 -0.160 0.000 0.177 12 G HA3 0.052 3.936 3.960 -0.126 0.000 0.177 12 G C -1.957 172.766 174.900 -0.295 0.000 1.135 12 G CA 0.668 45.683 45.100 -0.141 0.000 0.922 12 G HN -0.490 7.938 8.290 0.013 -0.130 0.533 13 F N 1.389 121.290 119.950 -0.081 0.000 2.483 13 F HA 0.542 5.049 4.527 -0.175 -0.086 0.329 13 F C -1.846 173.755 175.800 -0.333 0.000 1.064 13 F CA -0.123 57.786 58.000 -0.151 0.000 0.986 13 F CB 3.570 42.546 39.000 -0.040 0.000 1.218 13 F HN -0.187 8.247 8.300 0.223 0.000 0.484 14 c N -1.024 117.296 118.600 -0.466 0.000 2.719 14 c HA 1.079 5.417 4.570 -0.744 -0.214 0.327 14 c C -0.825 172.527 174.090 -1.230 0.000 1.238 14 c CA -1.689 54.090 56.329 -0.917 0.000 1.727 14 c CB 4.148 46.048 42.510 -1.016 0.000 2.256 14 c HN 0.978 8.798 8.230 -0.496 0.112 0.489 15 G N -0.416 107.808 108.800 -0.961 0.000 2.612 15 G HA2 0.468 4.321 3.960 -0.487 0.000 0.298 15 G HA3 0.468 4.533 3.960 0.175 0.000 0.298 15 G C -1.429 173.519 174.900 0.080 0.000 1.336 15 G CA -0.561 44.314 45.100 -0.376 0.000 0.953 15 G HN 0.231 8.016 8.290 -0.820 0.013 0.482 16 D N 1.319 122.048 120.400 0.547 0.000 2.355 16 D HA -0.010 4.953 4.640 0.538 0.000 0.218 16 D C 0.592 177.040 176.300 0.246 0.000 1.004 16 D CA -0.732 53.557 54.000 0.481 0.000 0.880 16 D CB 0.594 41.626 40.800 0.386 0.000 0.911 16 D HN -0.133 8.620 8.370 0.639 0.000 0.528 17 N N -2.890 115.944 118.700 0.223 0.000 2.948 17 N HA -0.296 4.559 4.740 0.191 0.000 0.239 17 N C -0.165 175.422 175.510 0.130 0.000 0.954 17 N CA 1.431 54.581 53.050 0.166 0.000 0.941 17 N CB -1.103 37.458 38.487 0.123 0.000 1.101 17 N HN 0.343 8.825 8.380 0.264 0.057 0.579 18 c N -3.296 115.388 118.600 0.139 0.000 3.392 18 c HA 0.325 4.943 4.570 0.079 0.000 0.301 18 c C 0.578 174.724 174.090 0.094 0.000 1.354 18 c CA -0.603 55.785 56.329 0.099 0.000 1.732 18 c CB 0.870 43.432 42.510 0.087 0.000 2.269 18 c HN 0.240 9.073 8.230 0.183 -0.494 0.673 19 G N 0.586 109.460 108.800 0.124 0.000 2.200 19 G HA2 -0.220 3.787 3.960 0.078 0.000 0.145 19 G HA3 -0.220 3.785 3.960 0.075 0.000 0.145 19 G C -1.958 173.027 174.900 0.142 0.000 1.021 19 G CA -0.219 44.942 45.100 0.101 0.000 0.720 19 G HN 0.224 8.827 8.290 0.163 -0.216 0.494 20 N N 1.227 120.071 118.700 0.240 0.000 2.417 20 N HA 0.249 5.142 4.740 0.254 0.000 0.300 20 N C -1.670 174.139 175.510 0.498 0.000 1.102 20 N CA -1.448 51.816 53.050 0.357 0.000 0.886 20 N CB 1.849 40.560 38.487 0.374 0.000 1.203 20 N HN 0.202 9.312 8.380 0.262 -0.573 0.496 21 S N 1.689 117.689 115.700 0.499 0.000 2.548 21 S HA 0.766 5.514 4.470 0.100 -0.218 0.276 21 S C -1.690 173.249 174.600 0.564 0.000 1.129 21 S CA -0.869 57.537 58.200 0.344 0.000 0.931 21 S CB 1.696 64.967 63.200 0.118 0.000 1.068 21 S HN -0.010 8.559 8.310 0.432 0.000 0.480 22 W N 1.151 122.613 121.300 0.269 0.000 3.419 22 W HA 0.405 5.246 4.660 0.302 0.000 0.298 22 W C -2.452 174.256 176.519 0.315 0.000 1.260 22 W CA -0.847 56.663 57.345 0.275 0.000 1.199 22 W CB 1.914 31.456 29.460 0.137 0.000 1.349 22 W HN 0.592 8.592 8.180 -0.299 0.000 0.557 23 A N 3.418 126.406 122.820 0.281 0.000 2.520 23 A HA -0.083 3.743 4.320 -0.823 0.000 0.245 23 A C -0.372 177.157 177.584 -0.090 0.000 1.072 23 A CA 0.448 52.324 52.037 -0.269 0.000 0.761 23 A CB -0.527 18.285 19.000 -0.314 0.000 1.004 23 A HN 0.119 8.514 8.150 0.408 0.000 0.499 24 c N 1.176 119.639 118.600 -0.228 0.000 3.236 24 c HA 0.492 5.081 4.570 0.032 0.000 0.312 24 c C -0.118 173.902 174.090 -0.117 0.000 1.374 24 c CA -1.623 54.655 56.329 -0.086 0.000 1.455 24 c CB 2.878 45.331 42.510 -0.096 0.000 1.834 24 c HN 0.349 8.343 8.230 -0.393 0.000 0.460 25 S N 0.250 115.918 115.700 -0.054 0.000 2.506 25 S HA 0.062 4.484 4.470 -0.080 0.000 0.219 25 S C -0.194 174.377 174.600 -0.050 0.000 1.031 25 S CA 1.003 59.169 58.200 -0.057 0.000 0.911 25 S CB 0.184 63.364 63.200 -0.032 0.000 0.812 25 S HN 0.472 8.777 8.310 -0.008 0.000 0.497 26 G N -0.662 108.116 108.800 -0.038 0.000 2.486 26 G HA2 -0.246 3.677 3.960 -0.061 0.000 0.220 26 G HA3 -0.246 3.691 3.960 -0.038 0.000 0.220 26 G C -0.575 174.319 174.900 -0.010 0.000 1.313 26 G CA -0.276 44.801 45.100 -0.038 0.000 1.187 26 G HN -0.752 7.525 8.290 -0.021 0.000 0.599 27 c N 0.000 118.602 118.600 0.004 0.000 2.653 27 c HA 0.000 4.598 4.570 0.047 0.000 0.325 27 c CA 0.000 56.347 56.329 0.030 0.000 1.963 27 c CB 0.000 42.543 42.510 0.055 0.000 2.134 27 c HN 0.000 8.222 8.230 -0.014 0.000 0.568