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 2bn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSV cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.928 174.900 0.047 0.000 0.946 1 G CA 0.000 45.150 45.100 0.083 0.000 0.502 2 I N 0.339 120.871 120.570 -0.065 0.000 2.264 2 I HA -0.133 4.036 4.170 -0.000 0.000 0.248 2 I C 2.516 178.570 176.117 -0.105 0.000 1.111 2 I CA 1.498 62.673 61.300 -0.207 0.000 1.382 2 I CB -0.074 37.525 38.000 -0.668 0.000 1.060 2 I HN 0.220 nan 8.210 nan 0.000 0.418 3 V N 1.000 120.864 119.914 -0.082 0.000 2.295 3 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 3 V C 2.354 178.436 176.094 -0.021 0.000 1.049 3 V CA 1.994 64.263 62.300 -0.051 0.000 1.024 3 V CB -0.748 31.050 31.823 -0.042 0.000 0.648 3 V HN 0.411 nan 8.190 nan 0.000 0.447 4 E N -0.052 120.144 120.200 -0.006 0.000 2.085 4 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 4 E C 2.291 178.901 176.600 0.016 0.000 0.994 4 E CA 1.108 57.513 56.400 0.008 0.000 0.801 4 E CB -0.299 29.411 29.700 0.017 0.000 0.743 4 E HN 0.519 nan 8.360 nan 0.000 0.453 5 Q N -1.272 118.545 119.800 0.028 0.000 2.269 5 Q HA 0.080 4.420 4.340 -0.000 0.000 0.201 5 Q C 1.693 177.715 176.000 0.037 0.000 0.946 5 Q CA 0.739 56.569 55.803 0.045 0.000 0.877 5 Q CB 0.122 28.913 28.738 0.089 0.000 0.963 5 Q HN 0.327 nan 8.270 nan 0.000 0.472 6 c N -1.720 116.890 118.600 0.016 0.000 3.270 6 c HA 0.223 4.793 4.570 -0.000 0.000 0.369 6 c C 2.441 176.529 174.090 -0.003 0.000 1.326 6 c CA -0.477 55.857 56.329 0.009 0.000 1.846 6 c CB -0.302 42.207 42.510 -0.001 0.000 2.534 6 c HN 0.634 nan 8.230 nan 0.000 0.649 7 C N 0.541 119.834 119.300 -0.011 0.000 2.519 7 C HA 0.257 4.717 4.460 -0.000 0.000 0.297 7 C C 2.945 177.932 174.990 -0.005 0.000 1.414 7 C CA 1.818 60.829 59.018 -0.012 0.000 1.893 7 C CB -1.035 26.693 27.740 -0.021 0.000 2.134 7 C HN 0.553 nan 8.230 nan 0.000 0.580 8 T N 0.226 114.778 114.554 -0.004 0.000 2.995 8 T HA 0.227 4.577 4.350 -0.000 0.000 0.269 8 T C 0.862 175.564 174.700 0.003 0.000 1.091 8 T CA 1.777 63.877 62.100 -0.000 0.000 1.128 8 T CB -0.340 68.528 68.868 0.000 0.000 0.891 8 T HN 0.779 nan 8.240 nan 0.000 0.492 9 S N -0.813 114.891 115.700 0.006 0.000 2.704 9 S HA 0.678 5.148 4.470 -0.000 0.000 0.296 9 S C -0.679 173.928 174.600 0.012 0.000 1.138 9 S CA -0.803 57.403 58.200 0.009 0.000 0.875 9 S CB 1.528 64.735 63.200 0.012 0.000 1.151 9 S HN 0.080 nan 8.310 nan 0.000 0.500 10 V N 1.353 121.275 119.914 0.013 0.000 2.521 10 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 10 V C 1.080 177.189 176.094 0.025 0.000 1.034 10 V CA -0.621 61.688 62.300 0.016 0.000 1.045 10 V CB 0.231 32.062 31.823 0.013 0.000 0.974 10 V HN 1.071 nan 8.190 nan 0.000 0.480 11 c N 5.118 123.736 118.600 0.029 0.000 2.633 11 c HA 0.634 5.204 4.570 -0.000 0.000 0.345 11 c C 0.872 174.994 174.090 0.054 0.000 1.384 11 c CA 0.212 56.567 56.329 0.044 0.000 2.418 11 c CB 0.640 43.172 42.510 0.037 0.000 2.425 11 c HN 1.135 nan 8.230 nan 0.000 0.705 12 S N 1.538 117.285 115.700 0.079 0.000 2.579 12 S HA 0.437 4.907 4.470 -0.000 0.000 0.272 12 S C -0.046 174.620 174.600 0.110 0.000 1.141 12 S CA -0.664 57.590 58.200 0.092 0.000 0.843 12 S CB 1.258 64.523 63.200 0.108 0.000 1.122 12 S HN 0.781 nan 8.310 nan 0.000 0.468 13 L N 1.198 122.483 121.223 0.103 0.000 2.056 13 L HA 0.097 4.437 4.340 -0.000 0.000 0.207 13 L C 2.068 178.998 176.870 0.099 0.000 1.078 13 L CA 1.853 56.745 54.840 0.087 0.000 0.749 13 L CB -1.256 40.843 42.059 0.066 0.000 0.901 13 L HN 0.914 nan 8.230 nan 0.000 0.433 14 Y N 0.285 120.597 120.300 0.020 0.000 2.114 14 Y HA -0.338 4.212 4.550 0.000 0.000 0.282 14 Y C 2.599 178.508 175.900 0.015 0.000 1.165 14 Y CA 2.420 60.526 58.100 0.011 0.000 1.148 14 Y CB -0.239 38.226 38.460 0.007 0.000 0.972 14 Y HN 0.375 nan 8.280 nan 0.000 0.504 15 Q N -0.414 119.555 119.800 0.282 0.000 2.083 15 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 15 Q C 2.354 178.469 176.000 0.191 0.000 0.969 15 Q CA 1.620 57.558 55.803 0.226 0.000 0.838 15 Q CB -0.203 28.681 28.738 0.244 0.000 0.900 15 Q HN 0.504 nan 8.270 nan 0.000 0.436 16 L N 0.810 122.137 121.223 0.172 0.000 2.042 16 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 16 L C 2.099 179.050 176.870 0.136 0.000 1.076 16 L CA 1.250 56.207 54.840 0.195 0.000 0.749 16 L CB -0.367 41.755 42.059 0.106 0.000 0.893 16 L HN 0.233 nan 8.230 nan 0.000 0.432 17 E N -0.119 120.085 120.200 0.007 0.000 2.338 17 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 17 E C 1.491 178.004 176.600 -0.144 0.000 1.007 17 E CA 0.367 56.727 56.400 -0.067 0.000 0.849 17 E CB -0.118 29.511 29.700 -0.119 0.000 0.774 17 E HN 0.472 nan 8.360 nan 0.000 0.506 18 N N -0.028 118.536 118.700 -0.226 0.000 2.520 18 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 18 N C 0.532 175.715 175.510 -0.546 0.000 1.068 18 N CA 0.892 53.700 53.050 -0.404 0.000 0.911 18 N CB 0.043 38.221 38.487 -0.514 0.000 0.961 18 N HN 0.324 nan 8.380 nan 0.000 0.446 19 Y N -0.689 119.591 120.300 -0.033 0.000 2.467 19 Y HA 0.266 4.816 4.550 -0.000 0.000 0.250 19 Y C 0.801 176.688 175.900 -0.022 0.000 1.155 19 Y CA -0.866 57.222 58.100 -0.020 0.000 1.249 19 Y CB -0.067 38.387 38.460 -0.011 0.000 1.146 19 Y HN -0.122 nan 8.280 nan 0.000 0.524 20 C N 1.650 120.978 119.300 0.047 0.000 2.652 20 C HA 0.120 4.580 4.460 -0.000 0.000 0.412 20 C C 0.967 175.957 174.990 -0.000 0.000 1.294 20 C CA -0.941 58.091 59.018 0.023 0.000 2.127 20 C CB -0.703 27.035 27.740 -0.003 0.000 2.691 20 C HN 0.497 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.704 118.700 0.007 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667