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 3h3g_1_B DATA FIRST_RESID 13 DATA SEQUENCE KSIQDLRRRF FLHHLIAEIH TA 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.601 176.600 0.002 0.000 0.988 13 K CA 0.000 56.288 56.287 0.002 0.000 0.838 13 K CB 0.000 32.501 32.500 0.002 0.000 1.064 14 S N -0.333 115.370 115.700 0.005 0.000 2.594 14 S HA 0.554 5.024 4.470 0.000 0.000 0.296 14 S C 0.626 175.230 174.600 0.007 0.000 1.124 14 S CA -0.080 58.123 58.200 0.005 0.000 1.011 14 S CB 1.122 64.326 63.200 0.008 0.000 1.016 14 S HN 1.111 nan 8.310 nan 0.000 0.485 15 I N 3.293 123.865 120.570 0.003 0.000 2.546 15 I HA -0.090 4.080 4.170 0.000 0.000 0.255 15 I C 1.853 177.976 176.117 0.010 0.000 1.163 15 I CA 0.946 62.247 61.300 0.001 0.000 1.457 15 I CB 0.018 38.014 38.000 -0.007 0.000 1.092 15 I HN 0.702 nan 8.210 nan 0.000 0.434 16 Q N 0.594 120.401 119.800 0.012 0.000 2.119 16 Q HA -0.202 4.138 4.340 0.000 0.000 0.201 16 Q C 1.715 177.736 176.000 0.035 0.000 0.972 16 Q CA 1.523 57.337 55.803 0.017 0.000 0.847 16 Q CB -0.515 28.229 28.738 0.010 0.000 0.903 16 Q HN 0.594 nan 8.270 nan 0.000 0.433 17 D N 0.623 121.044 120.400 0.035 0.000 2.117 17 D HA -0.138 4.502 4.640 0.000 0.000 0.197 17 D C 2.061 178.404 176.300 0.072 0.000 0.987 17 D CA 0.612 54.642 54.000 0.049 0.000 0.829 17 D CB 0.017 40.839 40.800 0.037 0.000 0.961 17 D HN 0.181 nan 8.370 nan 0.000 0.460 18 L N 0.849 122.107 121.223 0.059 0.000 1.994 18 L HA -0.195 4.146 4.340 0.000 0.000 0.208 18 L C 2.735 179.681 176.870 0.127 0.000 1.071 18 L CA 1.352 56.235 54.840 0.072 0.000 0.745 18 L CB -0.092 41.982 42.059 0.024 0.000 0.892 18 L HN -0.026 nan 8.230 nan 0.000 0.431 19 R N -0.867 119.692 120.500 0.097 0.000 2.073 19 R HA -0.206 4.134 4.340 0.000 0.000 0.234 19 R C 2.385 178.813 176.300 0.213 0.000 1.134 19 R CA 1.448 57.628 56.100 0.134 0.000 0.952 19 R CB -0.450 29.886 30.300 0.060 0.000 0.850 19 R HN 0.329 nan 8.270 nan 0.000 0.433 20 R N 1.133 121.729 120.500 0.160 0.000 2.073 20 R HA -0.110 4.230 4.340 0.000 0.000 0.234 20 R C 2.260 178.723 176.300 0.272 0.000 1.134 20 R CA 1.550 57.769 56.100 0.198 0.000 0.952 20 R CB -0.024 30.350 30.300 0.123 0.000 0.850 20 R HN 0.176 nan 8.270 nan 0.000 0.433 21 R N -0.789 119.835 120.500 0.207 0.000 2.092 21 R HA -0.125 4.215 4.340 0.000 0.000 0.231 21 R C 2.224 178.658 176.300 0.223 0.000 1.119 21 R CA 1.362 57.569 56.100 0.177 0.000 0.970 21 R CB -0.406 29.968 30.300 0.122 0.000 0.864 21 R HN 0.228 nan 8.270 nan 0.000 0.440 22 F N 1.041 121.075 119.950 0.140 0.000 2.102 22 F HA -0.247 4.280 4.527 0.000 0.000 0.298 22 F C 2.074 178.005 175.800 0.219 0.000 1.105 22 F CA 1.324 59.426 58.000 0.171 0.000 1.239 22 F CB -0.443 38.637 39.000 0.132 0.000 0.991 22 F HN -0.076 nan 8.300 nan 0.000 0.474 23 F N 0.571 120.631 119.950 0.184 0.000 2.065 23 F HA -0.266 4.261 4.527 0.000 0.000 0.298 23 F C 2.054 177.872 175.800 0.030 0.000 1.112 23 F CA 2.049 60.094 58.000 0.076 0.000 1.212 23 F CB -0.991 38.060 39.000 0.086 0.000 0.975 23 F HN 0.086 nan 8.300 nan 0.000 0.476 24 L N 0.261 121.394 121.223 -0.150 0.000 2.056 24 L HA -0.203 4.137 4.340 0.000 0.000 0.207 24 L C 2.721 179.469 176.870 -0.204 0.000 1.078 24 L CA 2.328 57.010 54.840 -0.263 0.000 0.749 24 L CB -1.376 40.668 42.059 -0.024 0.000 0.901 24 L HN 0.436 nan 8.230 nan 0.000 0.433 25 H N -1.619 117.327 119.070 -0.207 0.000 2.352 25 H HA -0.247 4.309 4.556 0.000 0.000 0.299 25 H C 2.166 177.329 175.328 -0.275 0.000 1.097 25 H CA 2.045 57.961 56.048 -0.221 0.000 1.311 25 H CB -0.116 29.516 29.762 -0.216 0.000 1.377 25 H HN 0.565 nan 8.280 nan 0.000 0.504 26 H N 0.245 118.986 119.070 -0.549 0.000 2.353 26 H HA -0.126 4.430 4.556 0.000 0.000 0.300 26 H C 2.447 177.527 175.328 -0.414 0.000 1.090 26 H CA 1.450 57.177 56.048 -0.535 0.000 1.327 26 H CB 0.010 29.505 29.762 -0.445 0.000 1.383 26 H HN 0.362 nan 8.280 nan 0.000 0.508 27 L N 0.831 121.856 121.223 -0.330 0.000 2.027 27 L HA -0.154 4.186 4.340 0.000 0.000 0.206 27 L C 2.447 179.167 176.870 -0.250 0.000 1.074 27 L CA 1.073 55.729 54.840 -0.307 0.000 0.745 27 L CB -0.725 41.058 42.059 -0.460 0.000 0.898 27 L HN 0.222 nan 8.230 nan 0.000 0.433 28 I N -0.059 120.363 120.570 -0.248 0.000 2.208 28 I HA -0.292 3.879 4.170 0.000 0.000 0.245 28 I C 2.633 178.652 176.117 -0.163 0.000 1.097 28 I CA 1.527 62.726 61.300 -0.168 0.000 1.363 28 I CB -1.575 36.336 38.000 -0.149 0.000 1.051 28 I HN 0.358 nan 8.210 nan 0.000 0.413 29 A N 0.562 123.200 122.820 -0.303 0.000 1.940 29 A HA -0.235 4.085 4.320 0.000 0.000 0.219 29 A C 2.174 179.632 177.584 -0.210 0.000 1.176 29 A CA 1.887 53.748 52.037 -0.294 0.000 0.631 29 A CB -0.614 18.084 19.000 -0.504 0.000 0.814 29 A HN 0.549 nan 8.150 nan 0.000 0.446 30 E N -0.703 119.356 120.200 -0.235 0.000 2.152 30 E HA -0.078 4.272 4.350 0.000 0.000 0.192 30 E C 1.595 178.132 176.600 -0.105 0.000 0.983 30 E CA 1.013 57.312 56.400 -0.168 0.000 0.818 30 E CB -0.061 29.540 29.700 -0.166 0.000 0.758 30 E HN 0.573 nan 8.360 nan 0.000 0.467 31 I N -0.028 120.493 120.570 -0.082 0.000 3.172 31 I HA -0.025 4.145 4.170 0.000 0.000 0.278 31 I C 1.012 177.118 176.117 -0.019 0.000 1.174 31 I CA 0.366 61.637 61.300 -0.048 0.000 1.445 31 I CB -0.893 37.082 38.000 -0.042 0.000 1.175 31 I HN 0.087 nan 8.210 nan 0.000 0.447 32 H N 2.546 121.564 119.070 -0.087 0.000 3.017 32 H HA 0.132 4.688 4.556 0.000 0.000 0.276 32 H C 0.911 176.200 175.328 -0.065 0.000 1.062 32 H CA 0.643 56.650 56.048 -0.068 0.000 1.486 32 H CB 0.551 30.273 29.762 -0.068 0.000 1.507 32 H HN 0.154 nan 8.280 nan 0.000 0.508 33 T N 1.576 115.865 114.554 -0.441 0.000 2.975 33 T HA 0.430 4.780 4.350 0.000 0.000 0.257 33 T C 1.140 175.628 174.700 -0.352 0.000 1.003 33 T CA 0.041 61.954 62.100 -0.313 0.000 0.932 33 T CB 0.121 68.888 68.868 -0.167 0.000 1.087 33 T HN 0.634 nan 8.240 nan 0.000 0.512 34 A N 0.000 122.514 122.820 -0.509 0.000 2.254 34 A HA 0.000 4.320 4.320 0.000 0.000 0.244 34 A CA 0.000 51.847 52.037 -0.317 0.000 0.836 34 A CB 0.000 18.860 19.000 -0.234 0.000 0.831 34 A HN 0.000 nan 8.150 nan 0.000 0.486