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 1wz4_2_A DATA FIRST_RESID 1 DATA SEQUENCE NSTTFHQALL DPRVRGLYFP AGG 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 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 1 N C 0.000 175.496 175.510 -0.023 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 2 S N 3.736 119.406 115.700 -0.050 0.000 2.420 2 S HA -0.318 4.130 4.470 -0.036 0.000 0.237 2 S C 1.296 175.597 174.600 -0.499 0.000 1.023 2 S CA 2.582 60.690 58.200 -0.154 0.000 0.991 2 S CB 0.090 63.230 63.200 -0.100 0.000 0.792 2 S HN 0.442 8.734 8.310 -0.029 0.000 0.488 3 T N 2.788 117.220 114.554 -0.203 0.000 2.942 3 T HA -0.079 4.294 4.350 0.039 0.000 0.265 3 T C 1.900 176.566 174.700 -0.056 0.000 1.062 3 T CA 3.476 65.550 62.100 -0.044 0.000 1.139 3 T CB 0.136 69.056 68.868 0.087 0.000 0.883 3 T HN -0.118 8.049 8.240 -0.072 0.029 0.468 4 T N 3.527 118.043 114.554 -0.064 0.000 2.915 4 T HA -0.295 4.033 4.350 -0.038 0.000 0.269 4 T C 0.637 175.261 174.700 -0.128 0.000 1.071 4 T CA 3.254 65.321 62.100 -0.054 0.000 1.132 4 T CB 0.031 68.890 68.868 -0.014 0.000 0.878 4 T HN -0.542 7.561 8.240 -0.054 0.104 0.479 5 F N 0.855 120.735 119.950 -0.118 0.000 2.039 5 F HA -0.248 4.254 4.527 -0.041 0.000 0.294 5 F C 0.540 176.347 175.800 0.011 0.000 1.130 5 F CA 1.906 59.846 58.000 -0.100 0.000 1.189 5 F CB 0.849 39.743 39.000 -0.177 0.000 0.983 5 F HN -0.723 7.382 8.300 -0.122 0.122 0.471 6 H N -3.644 114.771 119.070 -1.091 0.000 2.555 6 H HA -0.153 3.330 4.556 -1.789 0.000 0.269 6 H C 2.138 177.236 175.328 -0.383 0.000 0.988 6 H CA 0.813 56.316 56.048 -0.908 0.000 1.178 6 H CB -0.741 29.071 29.762 0.084 0.000 1.373 6 H HN -0.151 7.484 8.280 -1.075 0.000 0.588 7 Q N 1.451 121.195 119.800 -0.094 0.000 2.231 7 Q HA -0.458 4.032 4.340 0.019 -0.139 0.217 7 Q C 0.816 176.761 176.000 -0.092 0.000 1.013 7 Q CA 3.178 58.949 55.803 -0.054 0.000 0.917 7 Q CB -0.193 28.506 28.738 -0.065 0.000 0.968 7 Q HN -0.542 7.580 8.270 -0.145 0.061 0.414 8 A N -3.879 118.842 122.820 -0.164 0.000 2.507 8 A HA 0.066 4.341 4.320 -0.075 0.000 0.270 8 A C 1.083 178.605 177.584 -0.103 0.000 1.318 8 A CA -0.415 51.555 52.037 -0.113 0.000 0.924 8 A CB -0.903 18.035 19.000 -0.105 0.000 1.061 8 A HN -0.545 7.326 8.150 -0.289 0.106 0.516 9 L N -1.540 119.613 121.223 -0.117 0.000 2.056 9 L HA -0.314 3.969 4.340 -0.094 0.000 0.207 9 L C 0.773 177.539 176.870 -0.174 0.000 1.078 9 L CA 2.919 57.673 54.840 -0.143 0.000 0.749 9 L CB 0.517 42.461 42.059 -0.191 0.000 0.901 9 L HN -0.590 7.521 8.230 -0.107 0.055 0.433 10 L N -6.505 114.637 121.223 -0.135 0.000 3.515 10 L HA 0.081 4.368 4.340 -0.088 0.000 0.322 10 L C -1.001 175.841 176.870 -0.046 0.000 1.225 10 L CA -0.330 54.455 54.840 -0.092 0.000 1.104 10 L CB 1.598 43.600 42.059 -0.096 0.000 1.506 10 L HN -0.613 7.550 8.230 -0.110 0.000 0.624 11 D N -2.451 117.925 120.400 -0.041 0.000 2.855 11 D HA 0.117 4.743 4.640 -0.023 0.000 0.247 11 D C -1.881 174.404 176.300 -0.025 0.000 1.066 11 D CA -0.619 53.366 54.000 -0.025 0.000 0.758 11 D CB 1.487 42.280 40.800 -0.011 0.000 2.338 11 D HN -0.822 7.506 8.370 -0.057 0.008 0.460 12 P HA -0.221 4.298 4.420 -0.022 -0.112 0.220 12 P C -1.130 176.166 177.300 -0.006 0.000 1.155 12 P CA 1.850 64.941 63.100 -0.015 0.000 0.880 12 P CB 0.497 32.192 31.700 -0.008 0.000 0.790 13 R N -8.510 111.986 120.500 -0.006 0.000 2.648 13 R HA 0.232 4.612 4.340 -0.003 -0.041 0.341 13 R C -0.352 175.936 176.300 -0.020 0.000 1.154 13 R CA -0.994 55.103 56.100 -0.004 0.000 1.228 13 R CB -0.808 29.499 30.300 0.011 0.000 1.311 13 R HN -0.309 7.957 8.270 -0.008 0.000 0.659 14 V N 1.385 121.290 119.914 -0.015 0.000 2.594 14 V HA -0.339 3.776 4.120 -0.009 0.000 0.253 14 V C 0.861 176.928 176.094 -0.045 0.000 1.069 14 V CA 2.830 65.132 62.300 0.003 0.000 1.082 14 V CB 0.548 32.408 31.823 0.062 0.000 0.680 14 V HN 0.125 8.195 8.190 -0.012 0.113 0.469 15 R N -0.548 119.892 120.500 -0.100 0.000 2.091 15 R HA -0.280 3.866 4.340 -0.323 0.000 0.238 15 R C 2.122 178.016 176.300 -0.677 0.000 1.136 15 R CA 3.073 58.994 56.100 -0.298 0.000 0.959 15 R CB -1.605 28.658 30.300 -0.062 0.000 0.856 15 R HN -0.526 7.662 8.270 -0.051 0.052 0.437 16 G N -1.393 107.261 108.800 -0.244 0.000 2.450 16 G HA2 -0.235 3.797 3.960 0.120 0.000 0.220 16 G HA3 -0.235 3.713 3.960 -0.020 0.000 0.220 16 G C 0.781 175.534 174.900 -0.244 0.000 1.130 16 G CA 1.229 46.262 45.100 -0.112 0.000 0.760 16 G HN -0.212 8.016 8.290 -0.103 0.000 0.557 17 L N -0.704 120.324 121.223 -0.325 0.000 2.682 17 L HA -0.111 4.044 4.340 -0.308 0.000 0.240 17 L C -0.821 175.577 176.870 -0.787 0.000 1.178 17 L CA 0.574 55.163 54.840 -0.418 0.000 0.970 17 L CB -0.158 41.694 42.059 -0.344 0.000 1.179 17 L HN -0.309 7.592 8.230 -0.285 0.158 0.435 18 Y N -2.536 117.427 120.300 -0.562 0.000 2.830 18 Y HA 0.099 4.483 4.550 -0.277 0.000 0.248 18 Y C -1.236 174.341 175.900 -0.538 0.000 1.119 18 Y CA -0.414 57.357 58.100 -0.549 0.000 1.164 18 Y CB 1.429 39.533 38.460 -0.594 0.000 1.237 18 Y HN -0.501 7.151 8.280 -0.887 0.096 0.598 19 F N -0.532 119.395 119.950 -0.038 0.000 2.622 19 F HA 0.439 4.992 4.527 0.044 0.000 0.338 19 F C -1.739 174.041 175.800 -0.033 0.000 1.334 19 F CA -2.984 55.010 58.000 -0.010 0.000 1.179 19 F CB -0.384 38.590 39.000 -0.042 0.000 1.471 19 F HN -0.331 7.831 8.300 -0.230 0.000 0.576 20 P HA -0.105 4.321 4.420 0.010 0.000 0.260 20 P C -0.360 176.977 177.300 0.063 0.000 1.172 20 P CA -0.195 62.932 63.100 0.044 0.000 0.760 20 P CB 0.723 32.437 31.700 0.024 0.000 0.773 21 A N 4.994 127.838 122.820 0.041 0.000 3.118 21 A HA 0.077 4.421 4.320 0.040 0.000 0.256 21 A C -0.410 177.189 177.584 0.023 0.000 1.667 21 A CA -0.035 52.023 52.037 0.033 0.000 1.338 21 A CB -1.197 17.818 19.000 0.024 0.000 1.127 21 A HN 0.398 8.564 8.150 0.027 0.000 0.634 22 G N -0.326 108.490 108.800 0.028 0.000 4.220 22 G HA2 0.036 4.006 3.960 0.018 0.000 0.256 22 G HA3 0.036 4.007 3.960 0.018 0.000 0.256 22 G C -1.182 173.735 174.900 0.028 0.000 1.520 22 G CA 0.064 45.178 45.100 0.022 0.000 0.608 22 G HN -0.328 7.906 8.290 0.039 0.079 0.415 23 G N 0.000 108.817 108.800 0.028 0.000 5.446 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.983 3.960 0.039 0.000 0.244 23 G CA 0.000 45.118 45.100 0.030 0.000 0.502 23 G HN 0.000 8.305 8.290 0.026 0.000 0.925