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 2gfc_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 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.153 62.100 0.088 0.000 1.349 5 T CB 0.000 68.948 68.868 0.133 0.000 0.612 6 T N 0.570 115.183 114.554 0.099 0.000 2.788 6 T HA -0.065 4.285 4.350 0.000 0.000 0.268 6 T C 1.406 176.192 174.700 0.142 0.000 1.044 6 T CA 1.970 64.126 62.100 0.095 0.000 1.139 6 T CB -0.656 68.253 68.868 0.068 0.000 0.867 6 T HN 0.661 nan 8.240 nan 0.000 0.454 7 Y N 2.327 122.667 120.300 0.067 0.000 2.145 7 Y HA -0.056 4.494 4.550 0.000 0.000 0.286 7 Y C 2.514 178.494 175.900 0.134 0.000 1.145 7 Y CA 0.991 59.157 58.100 0.109 0.000 1.148 7 Y CB -0.797 37.705 38.460 0.070 0.000 0.981 7 Y HN 0.163 nan 8.280 nan 0.000 0.507 8 A N 0.342 123.131 122.820 -0.052 0.000 1.908 8 A HA -0.203 4.118 4.320 0.000 0.000 0.218 8 A C 1.943 179.454 177.584 -0.122 0.000 1.181 8 A CA 2.020 53.969 52.037 -0.146 0.000 0.627 8 A CB -0.892 18.119 19.000 0.019 0.000 0.818 8 A HN 0.586 nan 8.150 nan 0.000 0.445 9 D N -1.154 119.231 120.400 -0.025 0.000 2.117 9 D HA -0.132 4.509 4.640 0.000 0.000 0.197 9 D C 1.606 177.909 176.300 0.006 0.000 0.987 9 D CA 1.221 55.219 54.000 -0.003 0.000 0.829 9 D CB -0.434 40.388 40.800 0.036 0.000 0.961 9 D HN 0.463 nan 8.370 nan 0.000 0.460 10 F N 1.536 121.408 119.950 -0.130 0.000 2.102 10 F HA -0.162 4.365 4.527 0.000 0.000 0.298 10 F C 2.077 177.773 175.800 -0.174 0.000 1.105 10 F CA 0.952 58.876 58.000 -0.127 0.000 1.239 10 F CB -0.149 38.791 39.000 -0.100 0.000 0.991 10 F HN -0.158 nan 8.300 nan 0.000 0.474 11 I N 0.641 120.982 120.570 -0.382 0.000 2.394 11 I HA -0.191 3.979 4.170 0.000 0.000 0.251 11 I C 2.536 178.455 176.117 -0.331 0.000 1.136 11 I CA 1.385 62.410 61.300 -0.457 0.000 1.425 11 I CB -2.125 35.561 38.000 -0.524 0.000 1.079 11 I HN 0.255 nan 8.210 nan 0.000 0.425 12 A N 0.401 123.075 122.820 -0.244 0.000 2.169 12 A HA 0.006 4.326 4.320 0.000 0.000 0.212 12 A C 1.542 179.029 177.584 -0.163 0.000 1.153 12 A CA 0.547 52.485 52.037 -0.165 0.000 0.756 12 A CB -0.425 18.510 19.000 -0.109 0.000 0.813 12 A HN 0.501 nan 8.150 nan 0.000 0.471 13 S N -1.156 114.413 115.700 -0.217 0.000 2.624 13 S HA 0.416 4.886 4.470 0.000 0.000 0.263 13 S C 1.132 175.614 174.600 -0.197 0.000 1.287 13 S CA 0.067 58.158 58.200 -0.180 0.000 0.990 13 S CB 1.199 64.303 63.200 -0.160 0.000 0.950 13 S HN 0.522 nan 8.310 nan 0.000 0.561 14 G N -0.138 108.584 108.800 -0.130 0.000 2.985 14 G HA2 0.138 4.099 3.960 0.000 0.000 0.209 14 G HA3 0.138 4.099 3.960 0.000 0.000 0.209 14 G C 0.724 175.560 174.900 -0.106 0.000 1.165 14 G CA -0.474 44.562 45.100 -0.106 0.000 0.776 14 G HN 0.708 nan 8.290 nan 0.000 0.541 15 R N 0.328 120.743 120.500 -0.141 0.000 2.816 15 R HA 0.141 4.481 4.340 0.000 0.000 0.382 15 R C 1.284 177.497 176.300 -0.145 0.000 1.140 15 R CA 0.360 56.409 56.100 -0.085 0.000 1.050 15 R CB 0.356 30.660 30.300 0.006 0.000 1.396 15 R HN 0.263 nan 8.270 nan 0.000 0.583 16 T N -3.810 110.572 114.554 -0.287 0.000 3.040 16 T HA 0.154 4.504 4.350 0.000 0.000 0.250 16 T C 1.051 175.700 174.700 -0.083 0.000 1.058 16 T CA -0.033 61.875 62.100 -0.321 0.000 0.988 16 T CB 0.703 69.242 68.868 -0.548 0.000 0.993 16 T HN 0.207 nan 8.240 nan 0.000 0.519 17 G N 0.971 109.735 108.800 -0.060 0.000 2.543 17 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 17 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 17 G C -0.519 174.390 174.900 0.014 0.000 1.310 17 G CA -1.301 43.790 45.100 -0.016 0.000 1.025 17 G HN 0.411 nan 8.290 nan 0.000 0.502 18 R N -0.206 120.304 120.500 0.016 0.000 2.522 18 R HA 0.162 4.502 4.340 0.000 0.000 0.284 18 R C -0.052 176.261 176.300 0.022 0.000 1.032 18 R CA 0.418 56.533 56.100 0.024 0.000 1.049 18 R CB 0.477 30.788 30.300 0.019 0.000 0.956 18 R HN 0.359 nan 8.270 nan 0.000 0.422 19 R N 2.123 122.641 120.500 0.029 0.000 2.346 19 R HA 0.226 4.566 4.340 0.000 0.000 0.311 19 R C -0.353 175.961 176.300 0.022 0.000 0.983 19 R CA -0.829 55.286 56.100 0.026 0.000 0.880 19 R CB 0.975 31.297 30.300 0.036 0.000 1.100 19 R HN 0.498 nan 8.270 nan 0.000 0.453 20 N N 1.113 119.823 118.700 0.017 0.000 2.530 20 N HA 0.194 4.934 4.740 0.000 0.000 0.277 20 N C -0.235 175.287 175.510 0.020 0.000 1.168 20 N CA -0.220 52.842 53.050 0.020 0.000 0.979 20 N CB 1.177 39.675 38.487 0.020 0.000 1.141 20 N HN 0.648 nan 8.380 nan 0.000 0.459 21 A N 1.037 123.876 122.820 0.033 0.000 2.466 21 A HA 0.371 4.691 4.320 0.000 0.000 0.238 21 A C 0.481 178.080 177.584 0.026 0.000 1.074 21 A CA -0.122 51.938 52.037 0.038 0.000 0.774 21 A CB -0.305 18.732 19.000 0.061 0.000 1.015 21 A HN 0.676 nan 8.150 nan 0.000 0.498 22 I N -1.730 118.840 120.570 -0.000 0.000 3.100 22 I HA 0.943 5.113 4.170 0.000 0.000 0.312 22 I C -0.050 176.058 176.117 -0.014 0.000 1.063 22 I CA -0.820 60.422 61.300 -0.096 0.000 1.031 22 I CB 1.765 39.702 38.000 -0.105 0.000 1.243 22 I HN 0.966 nan 8.210 nan 0.000 0.483 23 H N -1.706 117.366 119.070 0.004 0.000 2.904 23 H HA 0.673 5.229 4.556 0.000 0.000 0.290 23 H C -2.017 173.313 175.328 0.003 0.000 1.437 23 H CA -1.028 55.022 56.048 0.003 0.000 1.147 23 H CB 0.126 29.889 29.762 0.003 0.000 1.824 23 H HN 0.737 nan 8.280 nan 0.000 0.505 24 D N 0.000 120.524 120.400 0.207 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.083 54.000 0.138 0.000 0.000 24 D CB 0.000 40.836 40.800 0.059 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000