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 2f7e_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 0.000 174.755 174.700 0.092 0.000 1.109 5 T CA 0.000 62.151 62.100 0.086 0.000 1.349 5 T CB 0.000 68.946 68.868 0.130 0.000 0.612 6 T N 0.775 115.387 114.554 0.097 0.000 2.788 6 T HA -0.084 4.268 4.350 0.003 0.000 0.268 6 T C 1.393 176.179 174.700 0.144 0.000 1.044 6 T CA 1.982 64.139 62.100 0.095 0.000 1.139 6 T CB -0.664 68.248 68.868 0.072 0.000 0.867 6 T HN 0.661 nan 8.240 nan 0.000 0.454 7 Y N 2.409 122.755 120.300 0.077 0.000 2.128 7 Y HA -0.112 4.439 4.550 0.002 0.000 0.284 7 Y C 2.514 178.496 175.900 0.137 0.000 1.154 7 Y CA 0.976 59.148 58.100 0.120 0.000 1.149 7 Y CB -0.892 37.615 38.460 0.079 0.000 0.976 7 Y HN 0.177 nan 8.280 nan 0.000 0.505 8 A N 0.324 123.113 122.820 -0.052 0.000 1.877 8 A HA -0.205 4.117 4.320 0.003 0.000 0.216 8 A C 1.994 179.500 177.584 -0.130 0.000 1.186 8 A CA 2.022 53.970 52.037 -0.148 0.000 0.620 8 A CB -0.954 18.046 19.000 -0.001 0.000 0.822 8 A HN 0.572 nan 8.150 nan 0.000 0.443 9 D N -1.051 119.331 120.400 -0.029 0.000 2.123 9 D HA -0.150 4.492 4.640 0.003 0.000 0.196 9 D C 1.618 177.919 176.300 0.002 0.000 0.992 9 D CA 1.365 55.361 54.000 -0.007 0.000 0.833 9 D CB -0.477 40.343 40.800 0.033 0.000 0.954 9 D HN 0.458 nan 8.370 nan 0.000 0.455 10 F N 1.876 121.749 119.950 -0.128 0.000 2.051 10 F HA -0.172 4.356 4.527 0.003 0.000 0.296 10 F C 2.118 177.818 175.800 -0.166 0.000 1.122 10 F CA 0.989 58.916 58.000 -0.121 0.000 1.201 10 F CB -0.339 38.603 39.000 -0.096 0.000 0.978 10 F HN -0.174 nan 8.300 nan 0.000 0.472 11 I N 0.900 121.186 120.570 -0.474 0.000 2.335 11 I HA -0.255 3.917 4.170 0.003 0.000 0.251 11 I C 2.510 178.398 176.117 -0.380 0.000 1.129 11 I CA 1.504 62.475 61.300 -0.548 0.000 1.402 11 I CB -2.257 35.414 38.000 -0.549 0.000 1.069 11 I HN 0.298 nan 8.210 nan 0.000 0.424 12 A N 0.390 123.046 122.820 -0.272 0.000 2.169 12 A HA 0.034 4.356 4.320 0.003 0.000 0.212 12 A C 1.527 179.012 177.584 -0.164 0.000 1.153 12 A CA 0.483 52.413 52.037 -0.178 0.000 0.756 12 A CB -0.360 18.570 19.000 -0.117 0.000 0.813 12 A HN 0.510 nan 8.150 nan 0.000 0.471 13 S N -1.250 114.325 115.700 -0.208 0.000 2.634 13 S HA 0.434 4.906 4.470 0.003 0.000 0.261 13 S C 1.109 175.605 174.600 -0.173 0.000 1.271 13 S CA 0.073 58.180 58.200 -0.154 0.000 0.985 13 S CB 1.160 64.293 63.200 -0.112 0.000 0.968 13 S HN 0.509 nan 8.310 nan 0.000 0.568 14 G N -0.347 108.389 108.800 -0.107 0.000 3.088 14 G HA2 0.150 4.112 3.960 0.003 0.000 0.212 14 G HA3 0.150 4.112 3.960 0.003 0.000 0.212 14 G C 0.614 175.461 174.900 -0.087 0.000 1.173 14 G CA -0.515 44.529 45.100 -0.093 0.000 0.779 14 G HN 0.648 nan 8.290 nan 0.000 0.540 15 R N 0.807 121.246 120.500 -0.102 0.000 2.997 15 R HA 0.142 4.484 4.340 0.003 0.000 0.358 15 R C 1.075 177.332 176.300 -0.070 0.000 1.191 15 R CA 0.359 56.438 56.100 -0.035 0.000 1.113 15 R CB 0.225 30.562 30.300 0.062 0.000 1.433 15 R HN 0.299 nan 8.270 nan 0.000 0.584 16 T N -4.093 110.325 114.554 -0.227 0.000 3.001 16 T HA 0.143 4.495 4.350 0.003 0.000 0.251 16 T C 1.066 175.729 174.700 -0.061 0.000 1.040 16 T CA 0.029 61.956 62.100 -0.288 0.000 0.985 16 T CB 0.740 69.285 68.868 -0.537 0.000 1.011 16 T HN 0.221 nan 8.240 nan 0.000 0.509 17 G N 1.019 109.790 108.800 -0.048 0.000 2.525 17 G HA2 0.512 4.474 3.960 0.003 0.000 0.287 17 G HA3 0.512 4.474 3.960 0.003 0.000 0.287 17 G C -0.549 174.361 174.900 0.018 0.000 1.350 17 G CA -1.255 43.837 45.100 -0.013 0.000 1.039 17 G HN 0.388 nan 8.290 nan 0.000 0.513 18 R N 0.150 120.660 120.500 0.016 0.000 2.458 18 R HA 0.102 4.444 4.340 0.003 0.000 0.303 18 R C -0.089 176.223 176.300 0.020 0.000 1.013 18 R CA 0.273 56.386 56.100 0.023 0.000 1.026 18 R CB 0.500 30.810 30.300 0.017 0.000 0.948 18 R HN 0.340 nan 8.270 nan 0.000 0.417 19 R N 2.616 123.133 120.500 0.029 0.000 2.265 19 R HA 0.106 4.448 4.340 0.003 0.000 0.314 19 R C -0.355 175.955 176.300 0.016 0.000 1.053 19 R CA -0.526 55.589 56.100 0.024 0.000 0.931 19 R CB 0.648 30.969 30.300 0.036 0.000 1.024 19 R HN 0.521 nan 8.270 nan 0.000 0.457 20 N N 0.957 119.661 118.700 0.006 0.000 2.525 20 N HA 0.225 4.967 4.740 0.003 0.000 0.271 20 N C -0.299 175.209 175.510 -0.003 0.000 1.194 20 N CA -0.113 52.937 53.050 0.001 0.000 0.964 20 N CB 1.073 39.553 38.487 -0.010 0.000 1.126 20 N HN 0.632 nan 8.380 nan 0.000 0.452 21 A N 0.957 123.781 122.820 0.006 0.000 2.346 21 A HA 0.544 4.866 4.320 0.003 0.000 0.252 21 A C 0.008 177.571 177.584 -0.036 0.000 1.089 21 A CA -0.172 51.872 52.037 0.012 0.000 0.797 21 A CB -0.221 18.809 19.000 0.051 0.000 1.047 21 A HN 0.703 nan 8.150 nan 0.000 0.494 22 I N -3.738 116.810 120.570 -0.036 0.000 3.002 22 I HA 0.849 5.021 4.170 0.003 0.000 0.310 22 I C -0.111 175.975 176.117 -0.052 0.000 1.087 22 I CA -0.528 60.696 61.300 -0.128 0.000 1.017 22 I CB 2.130 40.084 38.000 -0.076 0.000 1.226 22 I HN 0.860 nan 8.210 nan 0.000 0.443 23 H N -0.652 118.420 119.070 0.004 0.000 1.989 23 H HA 0.420 4.978 4.556 0.002 0.000 0.131 23 H C -0.818 174.512 175.328 0.003 0.000 0.960 23 H CA 0.129 56.179 56.048 0.003 0.000 0.529 23 H CB -0.474 29.290 29.762 0.003 0.000 0.442 23 H HN 0.688 nan 8.280 nan 0.000 0.320 24 D N 0.000 120.397 120.400 -0.006 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.057 54.000 0.095 0.000 0.000 24 D CB 0.000 40.978 40.800 0.297 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000