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 2kcg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIPcGEScVW IPcISSAIGc ScKSKVcYRN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.007 3.960 0.079 0.000 0.244 1 G C 0.000 175.047 174.900 0.246 0.000 0.946 1 G CA 0.000 45.177 45.100 0.128 0.000 0.502 2 I N 3.372 124.037 120.570 0.159 0.000 2.331 2 I HA 0.419 4.649 4.170 0.100 0.000 0.292 2 I C -2.081 174.030 176.117 -0.010 0.000 0.998 2 I CA -4.464 56.886 61.300 0.085 0.000 1.267 2 I CB 0.276 38.293 38.000 0.029 0.000 1.386 2 I HN -0.436 7.664 8.210 0.113 0.177 0.476 3 P HA 0.033 4.158 4.420 -0.746 -0.152 0.264 3 P C -0.725 176.436 177.300 -0.231 0.000 1.193 3 P CA 0.008 62.786 63.100 -0.537 0.000 0.763 3 P CB -0.090 31.190 31.700 -0.701 0.000 0.810 4 c N 3.749 122.249 118.600 -0.166 0.000 2.472 4 c HA -0.139 4.394 4.570 -0.062 0.000 0.278 4 c C 1.034 175.071 174.090 -0.087 0.000 1.447 4 c CA 0.444 56.722 56.329 -0.085 0.000 1.773 4 c CB -0.531 41.953 42.510 -0.043 0.000 1.793 4 c HN 0.742 8.740 8.230 -0.183 0.122 0.544 5 G N -1.113 107.610 108.800 -0.129 0.000 2.308 5 G HA2 -0.389 3.502 3.960 -0.114 0.000 0.221 5 G HA3 -0.389 3.529 3.960 -0.070 0.000 0.221 5 G C -0.973 173.880 174.900 -0.077 0.000 1.032 5 G CA 0.168 45.209 45.100 -0.098 0.000 0.623 5 G HN -0.129 7.972 8.290 -0.197 0.072 0.506 6 E N 2.392 122.554 120.200 -0.062 0.000 2.313 6 E HA 0.136 4.470 4.350 -0.027 0.000 0.276 6 E C -1.183 175.392 176.600 -0.041 0.000 1.031 6 E CA -0.526 55.852 56.400 -0.036 0.000 0.857 6 E CB 1.106 30.796 29.700 -0.017 0.000 1.040 6 E HN 0.024 8.257 8.360 -0.063 0.089 0.408 7 S N 1.591 117.278 115.700 -0.023 0.000 2.475 7 S HA 0.309 4.809 4.470 -0.029 -0.047 0.298 7 S C 0.059 174.655 174.600 -0.007 0.000 1.119 7 S CA -1.215 56.972 58.200 -0.022 0.000 1.085 7 S CB 1.236 64.421 63.200 -0.025 0.000 1.028 7 S HN 0.250 8.552 8.310 -0.012 0.000 0.489 8 c N 3.095 121.687 118.600 -0.013 0.000 2.447 8 c HA 0.494 5.308 4.570 0.011 -0.238 0.402 8 c C 1.659 175.704 174.090 -0.075 0.000 1.356 8 c CA -2.125 54.197 56.329 -0.013 0.000 1.712 8 c CB -1.594 40.916 42.510 0.001 0.000 2.540 8 c HN 0.390 8.493 8.230 -0.011 0.120 0.593 9 V N 2.403 122.247 119.914 -0.117 0.000 2.261 9 V HA -0.389 3.512 4.120 -0.365 0.000 0.246 9 V C 1.019 176.782 176.094 -0.552 0.000 1.047 9 V CA 4.241 66.331 62.300 -0.351 0.000 1.015 9 V CB 0.199 31.827 31.823 -0.325 0.000 0.642 9 V HN -0.104 7.969 8.190 -0.056 0.083 0.446 10 W N -4.050 117.256 121.300 0.009 0.000 3.792 10 W HA 0.073 4.738 4.660 0.008 0.000 0.217 10 W C 0.096 176.619 176.519 0.007 0.000 1.098 10 W CA 0.500 57.850 57.345 0.008 0.000 1.657 10 W CB 1.152 30.615 29.460 0.006 0.000 0.773 10 W HN -0.361 7.879 8.180 0.101 0.000 0.836 11 I N 0.617 121.321 120.570 0.224 0.000 2.433 11 I HA 0.556 4.800 4.170 0.124 0.000 0.292 11 I C -2.375 173.788 176.117 0.077 0.000 1.001 11 I CA -3.457 57.922 61.300 0.131 0.000 1.119 11 I CB 2.416 40.484 38.000 0.114 0.000 1.289 11 I HN -0.553 7.797 8.210 0.233 0.000 0.438 12 P HA 0.032 4.470 4.420 0.030 0.000 0.267 12 P C -0.466 176.853 177.300 0.032 0.000 1.200 12 P CA -0.484 62.638 63.100 0.036 0.000 0.772 12 P CB 0.328 32.047 31.700 0.032 0.000 0.855 13 c N 1.058 119.673 118.600 0.025 0.000 2.642 13 c HA 0.011 4.593 4.570 0.019 0.000 0.420 13 c C 2.175 176.276 174.090 0.018 0.000 1.349 13 c CA 0.940 57.281 56.329 0.019 0.000 1.821 13 c CB -0.679 41.839 42.510 0.013 0.000 2.637 13 c HN 0.356 8.600 8.230 0.024 0.000 0.605 14 I N 0.996 121.575 120.570 0.015 0.000 2.406 14 I HA -0.124 4.055 4.170 0.015 0.000 0.249 14 I C 0.800 176.923 176.117 0.010 0.000 1.122 14 I CA 2.661 63.969 61.300 0.014 0.000 1.431 14 I CB -0.055 37.953 38.000 0.013 0.000 1.087 14 I HN -0.145 8.130 8.210 0.015 -0.056 0.424 15 S N 0.132 115.836 115.700 0.007 0.000 2.754 15 S HA 0.008 4.481 4.470 0.006 0.000 0.223 15 S C 1.128 175.733 174.600 0.008 0.000 0.951 15 S CA 1.072 59.275 58.200 0.005 0.000 0.954 15 S CB -0.512 62.689 63.200 0.001 0.000 0.780 15 S HN -0.031 8.775 8.310 0.007 -0.492 0.509 16 S N 2.909 118.616 115.700 0.011 0.000 2.419 16 S HA -0.262 4.218 4.470 0.017 0.000 0.233 16 S C 1.233 175.842 174.600 0.014 0.000 1.016 16 S CA 2.991 61.200 58.200 0.016 0.000 0.974 16 S CB -0.425 62.786 63.200 0.019 0.000 0.786 16 S HN -0.560 7.638 8.310 0.012 0.119 0.492 17 A N 1.379 124.206 122.820 0.012 0.000 2.076 17 A HA -0.205 4.121 4.320 0.011 0.000 0.220 17 A C 1.454 179.043 177.584 0.010 0.000 1.160 17 A CA 2.024 54.067 52.037 0.010 0.000 0.653 17 A CB -0.444 18.561 19.000 0.009 0.000 0.801 17 A HN -0.457 7.669 8.150 0.011 0.031 0.455 18 I N -9.381 111.195 120.570 0.009 0.000 3.291 18 I HA -0.052 4.122 4.170 0.008 0.000 0.279 18 I C 0.146 176.270 176.117 0.011 0.000 1.294 18 I CA 0.155 61.460 61.300 0.009 0.000 1.428 18 I CB 0.068 38.071 38.000 0.006 0.000 1.070 18 I HN -0.856 7.312 8.210 0.009 0.048 0.478 19 G N -0.474 108.334 108.800 0.014 0.000 2.189 19 G HA2 -0.275 3.694 3.960 0.017 0.000 0.113 19 G HA3 -0.275 3.695 3.960 0.017 0.000 0.113 19 G C -1.596 173.320 174.900 0.027 0.000 1.038 19 G CA -0.606 44.504 45.100 0.018 0.000 0.704 19 G HN -0.034 8.072 8.290 0.014 0.193 0.490 20 c N -0.157 118.460 118.600 0.028 0.000 2.350 20 c HA 0.656 5.454 4.570 0.056 -0.194 0.348 20 c C -0.476 173.643 174.090 0.048 0.000 1.260 20 c CA -0.927 55.428 56.329 0.043 0.000 1.966 20 c CB 0.964 43.493 42.510 0.032 0.000 2.380 20 c HN 0.093 8.215 8.230 0.022 0.121 0.535 21 S N 2.778 118.521 115.700 0.072 0.000 2.482 21 S HA 0.320 4.815 4.470 0.040 0.000 0.303 21 S C -1.067 173.586 174.600 0.088 0.000 1.091 21 S CA -1.620 56.615 58.200 0.058 0.000 1.057 21 S CB 2.760 65.981 63.200 0.035 0.000 1.031 21 S HN 0.933 9.194 8.310 0.102 0.110 0.485 22 c N 7.057 125.692 118.600 0.058 0.000 2.627 22 c HA -0.126 4.606 4.570 0.098 -0.104 0.404 22 c C -0.767 173.352 174.090 0.048 0.000 1.340 22 c CA -0.047 56.320 56.329 0.064 0.000 1.758 22 c CB -1.723 40.804 42.510 0.029 0.000 2.501 22 c HN 0.676 8.928 8.230 0.037 0.000 0.588 23 K N 9.959 130.417 120.400 0.097 0.000 2.565 23 K HA 0.233 4.528 4.320 -0.042 0.000 0.249 23 K C -0.779 175.861 176.600 0.066 0.000 0.958 23 K CA -0.183 56.101 56.287 -0.005 0.000 0.806 23 K CB 2.733 35.081 32.500 -0.253 0.000 1.194 23 K HN 0.901 9.136 8.250 0.201 0.136 0.434 24 S N 5.941 121.641 115.700 0.000 0.000 3.641 24 S HA -0.312 4.143 4.470 -0.025 0.000 0.346 24 S C -0.311 174.298 174.600 0.017 0.000 1.074 24 S CA 1.539 59.744 58.200 0.008 0.000 1.026 24 S CB -1.485 61.734 63.200 0.031 0.000 0.908 24 S HN 0.954 9.245 8.310 -0.032 0.000 0.479 25 K N -6.678 113.717 120.400 -0.007 0.000 3.281 25 K HA -0.434 3.981 4.320 -0.058 -0.130 0.295 25 K C -1.500 175.100 176.600 0.000 0.000 1.233 25 K CA 1.324 57.584 56.287 -0.044 0.000 0.866 25 K CB -1.201 31.226 32.500 -0.121 0.000 1.265 25 K HN 0.332 8.560 8.250 -0.009 0.017 0.482 26 V N -2.466 117.500 119.914 0.087 0.000 2.686 26 V HA 0.187 4.305 4.120 -0.003 0.000 0.306 26 V C -0.920 175.272 176.094 0.164 0.000 1.065 26 V CA -1.668 60.676 62.300 0.073 0.000 0.894 26 V CB 3.883 35.725 31.823 0.033 0.000 1.004 26 V HN -0.328 7.759 8.190 0.136 0.184 0.424 27 c N 6.769 125.395 118.600 0.043 0.000 2.499 27 c HA 0.466 5.294 4.570 0.185 -0.146 0.386 27 c C 0.199 174.318 174.090 0.049 0.000 1.293 27 c CA -0.158 56.228 56.329 0.096 0.000 1.884 27 c CB -1.552 40.978 42.510 0.033 0.000 2.509 27 c HN 0.743 8.960 8.230 -0.022 0.000 0.566 28 Y N 3.306 123.600 120.300 -0.011 0.000 2.509 28 Y HA 0.164 4.809 4.550 -0.008 -0.100 0.341 28 Y C -1.569 174.327 175.900 -0.007 0.000 1.038 28 Y CA -1.605 56.489 58.100 -0.009 0.000 1.089 28 Y CB 3.610 42.064 38.460 -0.010 0.000 1.241 28 Y HN 1.194 9.607 8.280 0.392 0.102 0.468 29 R N 1.414 122.001 120.500 0.146 0.000 2.500 29 R HA 0.406 4.897 4.340 0.080 -0.103 0.299 29 R C -0.969 175.376 176.300 0.075 0.000 1.038 29 R CA -0.817 55.332 56.100 0.082 0.000 0.903 29 R CB 2.465 32.790 30.300 0.041 0.000 1.177 29 R HN 0.793 9.012 8.270 0.137 0.133 0.455 30 N N 0.000 118.738 118.700 0.063 0.000 1.763 30 N HA 0.000 4.712 4.740 0.034 0.049 0.220 30 N CA 0.000 53.078 53.050 0.047 0.000 0.885 30 N CB 0.000 38.507 38.487 0.033 0.000 1.341 30 N HN 0.000 8.415 8.380 0.059 0.000 0.667