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 2gnh_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.753 174.700 0.089 0.000 1.109 5 T CA 0.000 62.147 62.100 0.078 0.000 1.349 5 T CB 0.000 68.934 68.868 0.110 0.000 0.612 6 T N 0.642 115.254 114.554 0.096 0.000 2.788 6 T HA -0.056 4.296 4.350 0.003 0.000 0.268 6 T C 1.348 176.133 174.700 0.141 0.000 1.044 6 T CA 1.880 64.038 62.100 0.097 0.000 1.139 6 T CB -0.618 68.297 68.868 0.077 0.000 0.867 6 T HN 0.642 nan 8.240 nan 0.000 0.454 7 Y N 2.051 122.393 120.300 0.070 0.000 2.181 7 Y HA -0.011 4.540 4.550 0.002 0.000 0.288 7 Y C 2.473 178.450 175.900 0.129 0.000 1.146 7 Y CA 0.875 59.040 58.100 0.110 0.000 1.164 7 Y CB -0.607 37.895 38.460 0.070 0.000 0.982 7 Y HN 0.177 nan 8.280 nan 0.000 0.515 8 A N -0.079 122.767 122.820 0.045 0.000 1.972 8 A HA -0.160 4.162 4.320 0.003 0.000 0.219 8 A C 1.855 179.396 177.584 -0.071 0.000 1.169 8 A CA 1.849 53.862 52.037 -0.041 0.000 0.635 8 A CB -0.666 18.358 19.000 0.041 0.000 0.810 8 A HN 0.534 nan 8.150 nan 0.000 0.446 9 D N -1.079 119.315 120.400 -0.011 0.000 2.117 9 D HA -0.101 4.541 4.640 0.003 0.000 0.198 9 D C 1.575 177.867 176.300 -0.013 0.000 0.982 9 D CA 1.049 55.047 54.000 -0.003 0.000 0.828 9 D CB -0.428 40.394 40.800 0.037 0.000 0.967 9 D HN 0.453 nan 8.370 nan 0.000 0.464 10 F N 2.126 121.984 119.950 -0.154 0.000 2.102 10 F HA -0.112 4.416 4.527 0.002 0.000 0.298 10 F C 2.141 177.819 175.800 -0.205 0.000 1.105 10 F CA 1.076 58.977 58.000 -0.165 0.000 1.239 10 F CB -0.453 38.446 39.000 -0.168 0.000 0.991 10 F HN -0.052 nan 8.300 nan 0.000 0.474 11 I N -1.230 119.056 120.570 -0.473 0.000 2.830 11 I HA 0.078 4.249 4.170 0.003 0.000 0.263 11 I C 1.934 177.838 176.117 -0.354 0.000 1.230 11 I CA 1.291 62.281 61.300 -0.517 0.000 1.480 11 I CB -1.008 36.713 38.000 -0.465 0.000 1.095 11 I HN 0.111 nan 8.210 nan 0.000 0.455 12 A N 1.221 123.883 122.820 -0.264 0.000 2.218 12 A HA 0.167 4.489 4.320 0.003 0.000 0.209 12 A C 1.541 179.015 177.584 -0.184 0.000 1.168 12 A CA 0.494 52.423 52.037 -0.180 0.000 0.804 12 A CB -0.479 18.454 19.000 -0.112 0.000 0.834 12 A HN 0.631 nan 8.150 nan 0.000 0.482 13 S N -1.302 114.245 115.700 -0.255 0.000 2.634 13 S HA 0.429 4.901 4.470 0.003 0.000 0.261 13 S C 1.337 175.821 174.600 -0.193 0.000 1.271 13 S CA 0.110 58.193 58.200 -0.196 0.000 0.985 13 S CB 0.925 64.020 63.200 -0.174 0.000 0.968 13 S HN 0.495 nan 8.310 nan 0.000 0.568 14 G N -0.366 108.361 108.800 -0.121 0.000 2.598 14 G HA2 0.035 3.997 3.960 0.003 0.000 0.215 14 G HA3 0.035 3.997 3.960 0.003 0.000 0.215 14 G C 0.840 175.683 174.900 -0.095 0.000 1.131 14 G CA -0.166 44.878 45.100 -0.093 0.000 0.785 14 G HN 0.695 nan 8.290 nan 0.000 0.539 15 R N 0.444 120.874 120.500 -0.116 0.000 2.989 15 R HA 0.162 4.504 4.340 0.003 0.000 0.340 15 R C 1.103 177.345 176.300 -0.096 0.000 1.205 15 R CA 0.384 56.449 56.100 -0.058 0.000 1.235 15 R CB 0.353 30.671 30.300 0.030 0.000 1.394 15 R HN 0.281 nan 8.270 nan 0.000 0.598 16 T N -3.792 110.626 114.554 -0.227 0.000 3.060 16 T HA 0.134 4.485 4.350 0.003 0.000 0.249 16 T C 1.093 175.755 174.700 -0.063 0.000 1.079 16 T CA 0.028 61.969 62.100 -0.264 0.000 1.013 16 T CB 0.680 69.277 68.868 -0.453 0.000 0.975 16 T HN 0.242 nan 8.240 nan 0.000 0.518 17 G N 1.013 109.786 108.800 -0.044 0.000 2.537 17 G HA2 0.524 4.485 3.960 0.003 0.000 0.297 17 G HA3 0.524 4.485 3.960 0.003 0.000 0.297 17 G C -0.492 174.419 174.900 0.019 0.000 1.310 17 G CA -1.298 43.797 45.100 -0.009 0.000 1.027 17 G HN 0.384 nan 8.290 nan 0.000 0.505 18 R N -0.100 120.411 120.500 0.018 0.000 2.522 18 R HA 0.151 4.492 4.340 0.003 0.000 0.284 18 R C -0.137 176.174 176.300 0.018 0.000 1.032 18 R CA 0.370 56.484 56.100 0.023 0.000 1.049 18 R CB 0.525 30.836 30.300 0.019 0.000 0.956 18 R HN 0.362 nan 8.270 nan 0.000 0.422 19 R N 2.058 122.571 120.500 0.021 0.000 2.407 19 R HA 0.228 4.570 4.340 0.003 0.000 0.303 19 R C -0.197 176.102 176.300 -0.001 0.000 0.981 19 R CA -0.763 55.344 56.100 0.011 0.000 0.905 19 R CB 0.988 31.301 30.300 0.021 0.000 1.099 19 R HN 0.515 nan 8.270 nan 0.000 0.459 20 N N 1.031 119.720 118.700 -0.018 0.000 2.513 20 N HA 0.196 4.938 4.740 0.003 0.000 0.274 20 N C -0.175 175.294 175.510 -0.068 0.000 1.189 20 N CA -0.165 52.864 53.050 -0.035 0.000 0.975 20 N CB 1.248 39.706 38.487 -0.048 0.000 1.157 20 N HN 0.618 nan 8.380 nan 0.000 0.465 21 A N 1.117 123.896 122.820 -0.068 0.000 2.386 21 A HA 0.367 4.689 4.320 0.003 0.000 0.246 21 A C 0.606 178.035 177.584 -0.258 0.000 1.089 21 A CA -0.306 51.675 52.037 -0.094 0.000 0.790 21 A CB -0.179 18.806 19.000 -0.025 0.000 1.042 21 A HN 0.707 nan 8.150 nan 0.000 0.497 22 I N -1.889 118.559 120.570 -0.204 0.000 2.664 22 I HA 0.612 4.783 4.170 0.003 0.000 0.308 22 I C -0.141 175.873 176.117 -0.172 0.000 0.984 22 I CA -0.627 60.512 61.300 -0.267 0.000 1.213 22 I CB 1.129 39.061 38.000 -0.114 0.000 1.379 22 I HN 0.682 nan 8.210 nan 0.000 0.501 23 H N 1.684 120.756 119.070 0.004 0.000 2.573 23 H HA 0.371 4.928 4.556 0.002 0.000 0.351 23 H C -0.514 174.815 175.328 0.003 0.000 1.163 23 H CA -0.572 55.478 56.048 0.004 0.000 1.205 23 H CB 1.235 30.999 29.762 0.003 0.000 1.605 23 H HN 0.787 nan 8.280 nan 0.000 0.525 24 D N 0.000 120.489 120.400 0.148 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.042 54.000 0.070 0.000 0.000 24 D CB 0.000 40.834 40.800 0.056 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000