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 2gnf_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 0.000 174.754 174.700 0.090 0.000 1.109 5 T CA 0.000 62.151 62.100 0.084 0.000 1.349 5 T CB 0.000 68.944 68.868 0.127 0.000 0.612 6 T N 0.502 115.113 114.554 0.095 0.000 2.684 6 T HA -0.126 4.224 4.350 0.000 0.000 0.267 6 T C 1.436 176.226 174.700 0.151 0.000 1.036 6 T CA 2.243 64.402 62.100 0.098 0.000 1.148 6 T CB -0.768 68.145 68.868 0.074 0.000 0.863 6 T HN 0.678 nan 8.240 nan 0.000 0.436 7 Y N 2.301 122.646 120.300 0.074 0.000 2.128 7 Y HA -0.096 4.454 4.550 0.000 0.000 0.284 7 Y C 2.547 178.529 175.900 0.135 0.000 1.154 7 Y CA 1.088 59.260 58.100 0.119 0.000 1.149 7 Y CB -0.817 37.691 38.460 0.080 0.000 0.976 7 Y HN 0.172 nan 8.280 nan 0.000 0.505 8 A N 0.327 123.133 122.820 -0.024 0.000 1.940 8 A HA -0.202 4.118 4.320 0.000 0.000 0.219 8 A C 1.898 179.416 177.584 -0.111 0.000 1.176 8 A CA 2.026 53.984 52.037 -0.132 0.000 0.631 8 A CB -0.851 18.160 19.000 0.018 0.000 0.814 8 A HN 0.602 nan 8.150 nan 0.000 0.446 9 D N -1.179 119.211 120.400 -0.018 0.000 2.144 9 D HA -0.110 4.530 4.640 0.000 0.000 0.200 9 D C 1.586 177.892 176.300 0.011 0.000 0.978 9 D CA 1.073 55.073 54.000 0.001 0.000 0.833 9 D CB -0.443 40.380 40.800 0.038 0.000 0.961 9 D HN 0.450 nan 8.370 nan 0.000 0.470 10 F N 1.686 121.566 119.950 -0.117 0.000 2.075 10 F HA -0.153 4.374 4.527 0.000 0.000 0.297 10 F C 2.069 177.775 175.800 -0.157 0.000 1.113 10 F CA 0.970 58.902 58.000 -0.113 0.000 1.218 10 F CB -0.247 38.701 39.000 -0.087 0.000 0.984 10 F HN -0.159 nan 8.300 nan 0.000 0.472 11 I N 0.551 120.882 120.570 -0.399 0.000 2.493 11 I HA -0.196 3.974 4.170 0.000 0.000 0.254 11 I C 2.463 178.371 176.117 -0.349 0.000 1.160 11 I CA 1.392 62.391 61.300 -0.501 0.000 1.445 11 I CB -1.946 35.714 38.000 -0.568 0.000 1.086 11 I HN 0.261 nan 8.210 nan 0.000 0.433 12 A N 0.404 123.075 122.820 -0.248 0.000 2.169 12 A HA 0.011 4.331 4.320 0.000 0.000 0.212 12 A C 1.515 179.003 177.584 -0.160 0.000 1.153 12 A CA 0.480 52.417 52.037 -0.167 0.000 0.756 12 A CB -0.372 18.564 19.000 -0.107 0.000 0.813 12 A HN 0.498 nan 8.150 nan 0.000 0.471 13 S N -1.208 114.370 115.700 -0.203 0.000 2.624 13 S HA 0.420 4.890 4.470 0.000 0.000 0.263 13 S C 1.147 175.645 174.600 -0.170 0.000 1.287 13 S CA 0.056 58.165 58.200 -0.152 0.000 0.990 13 S CB 1.162 64.299 63.200 -0.105 0.000 0.950 13 S HN 0.516 nan 8.310 nan 0.000 0.561 14 G N -0.243 108.494 108.800 -0.105 0.000 2.920 14 G HA2 0.117 4.078 3.960 0.000 0.000 0.208 14 G HA3 0.117 4.078 3.960 0.000 0.000 0.208 14 G C 0.687 175.535 174.900 -0.086 0.000 1.159 14 G CA -0.455 44.592 45.100 -0.088 0.000 0.784 14 G HN 0.685 nan 8.290 nan 0.000 0.535 15 R N 0.575 121.011 120.500 -0.106 0.000 2.997 15 R HA 0.141 4.481 4.340 0.000 0.000 0.358 15 R C 1.199 177.444 176.300 -0.091 0.000 1.191 15 R CA 0.372 56.446 56.100 -0.044 0.000 1.113 15 R CB 0.286 30.616 30.300 0.051 0.000 1.433 15 R HN 0.290 nan 8.270 nan 0.000 0.584 16 T N -3.950 110.464 114.554 -0.233 0.000 3.022 16 T HA 0.133 4.483 4.350 0.000 0.000 0.250 16 T C 1.089 175.749 174.700 -0.068 0.000 1.060 16 T CA 0.024 61.956 62.100 -0.280 0.000 1.013 16 T CB 0.680 69.244 68.868 -0.507 0.000 0.982 16 T HN 0.220 nan 8.240 nan 0.000 0.508 17 G N 0.994 109.767 108.800 -0.046 0.000 2.543 17 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 17 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 17 G C -0.511 174.403 174.900 0.023 0.000 1.310 17 G CA -1.217 43.879 45.100 -0.008 0.000 1.025 17 G HN 0.394 nan 8.290 nan 0.000 0.502 18 R N -0.009 120.505 120.500 0.023 0.000 2.522 18 R HA 0.123 4.463 4.340 0.000 0.000 0.284 18 R C -0.014 176.304 176.300 0.030 0.000 1.032 18 R CA 0.277 56.395 56.100 0.030 0.000 1.049 18 R CB 0.541 30.855 30.300 0.023 0.000 0.956 18 R HN 0.379 nan 8.270 nan 0.000 0.422 19 R N 2.209 122.732 120.500 0.039 0.000 2.349 19 R HA 0.173 4.513 4.340 0.000 0.000 0.299 19 R C -0.094 176.226 176.300 0.033 0.000 1.027 19 R CA -0.635 55.487 56.100 0.038 0.000 0.958 19 R CB 0.694 31.023 30.300 0.048 0.000 1.047 19 R HN 0.479 nan 8.270 nan 0.000 0.468 20 N N 1.252 119.971 118.700 0.033 0.000 2.529 20 N HA 0.138 4.878 4.740 0.000 0.000 0.278 20 N C -0.213 175.324 175.510 0.045 0.000 1.146 20 N CA -0.081 52.992 53.050 0.038 0.000 0.980 20 N CB 1.355 39.867 38.487 0.041 0.000 1.124 20 N HN 0.627 nan 8.380 nan 0.000 0.458 21 A N 1.506 124.356 122.820 0.050 0.000 2.448 21 A HA 0.330 4.650 4.320 0.000 0.000 0.239 21 A C 0.577 178.223 177.584 0.102 0.000 1.080 21 A CA -0.154 51.921 52.037 0.063 0.000 0.779 21 A CB -0.138 18.894 19.000 0.053 0.000 1.026 21 A HN 0.671 nan 8.150 nan 0.000 0.499 22 I N -1.423 119.209 120.570 0.102 0.000 3.474 22 I HA 0.833 5.003 4.170 0.000 0.000 0.294 22 I C 0.171 176.420 176.117 0.220 0.000 1.185 22 I CA -0.571 60.798 61.300 0.114 0.000 1.003 22 I CB 1.402 39.414 38.000 0.021 0.000 1.327 22 I HN 0.869 nan 8.210 nan 0.000 0.541 23 H N -1.268 117.804 119.070 0.004 0.000 3.005 23 H HA 0.351 4.907 4.556 0.000 0.000 0.311 23 H C -1.873 173.457 175.328 0.003 0.000 1.366 23 H CA -0.956 55.094 56.048 0.003 0.000 1.210 23 H CB 0.086 29.850 29.762 0.003 0.000 1.894 23 H HN 0.759 nan 8.280 nan 0.000 0.520 24 D N 0.000 120.406 120.400 0.009 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 53.976 54.000 -0.040 0.000 0.000 24 D CB 0.000 40.801 40.800 0.002 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000