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 2h4b_1_D DATA FIRST_RESID 11 DATA SEQUENCE PVEDLIRFYN DLQQYLNVVT RHRY 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 11 P HA 0.000 4.414 4.420 -0.010 0.000 0.216 11 P C 0.000 177.305 177.300 0.009 0.000 1.155 11 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 11 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 12 V N -0.397 119.526 119.914 0.015 0.000 2.453 12 V HA -0.419 3.725 4.120 0.040 0.000 0.252 12 V C 1.825 177.942 176.094 0.038 0.000 1.068 12 V CA 2.815 65.131 62.300 0.027 0.000 1.070 12 V CB 0.019 31.849 31.823 0.012 0.000 0.664 12 V HN 0.188 8.382 8.190 0.007 0.000 0.461 13 E N -0.791 119.426 120.200 0.029 0.000 2.051 13 E HA -0.364 4.007 4.350 0.035 0.000 0.192 13 E C 2.208 178.840 176.600 0.053 0.000 0.991 13 E CA 3.396 59.817 56.400 0.034 0.000 0.799 13 E CB -0.451 29.262 29.700 0.021 0.000 0.748 13 E HN 0.338 8.690 8.360 0.018 0.019 0.449 14 D N -0.140 120.288 120.400 0.047 0.000 2.144 14 D HA -0.183 4.495 4.640 0.065 0.000 0.200 14 D C 2.260 178.640 176.300 0.134 0.000 0.978 14 D CA 3.153 57.190 54.000 0.061 0.000 0.833 14 D CB -0.081 40.724 40.800 0.009 0.000 0.961 14 D HN -0.674 7.713 8.370 0.028 0.000 0.470 15 L N 0.385 121.694 121.223 0.143 0.000 2.127 15 L HA -0.350 4.261 4.340 0.452 0.000 0.211 15 L C 1.385 178.432 176.870 0.295 0.000 1.089 15 L CA 3.459 58.468 54.840 0.281 0.000 0.757 15 L CB -0.059 42.121 42.059 0.203 0.000 0.899 15 L HN -0.046 8.167 8.230 0.083 0.067 0.434 16 I N -1.798 118.879 120.570 0.180 0.000 2.127 16 I HA -0.631 3.637 4.170 0.163 0.000 0.241 16 I C 1.992 178.232 176.117 0.204 0.000 1.075 16 I CA 4.110 65.509 61.300 0.165 0.000 1.334 16 I CB -0.525 37.531 38.000 0.094 0.000 1.040 16 I HN -0.281 7.900 8.210 0.128 0.105 0.405 17 R N -1.174 119.428 120.500 0.171 0.000 2.070 17 R HA -0.358 4.048 4.340 0.110 0.000 0.232 17 R C 2.038 178.439 176.300 0.168 0.000 1.138 17 R CA 2.812 58.998 56.100 0.144 0.000 0.936 17 R CB -0.694 29.677 30.300 0.119 0.000 0.839 17 R HN -0.715 7.650 8.270 0.157 0.000 0.429 18 F N 0.746 120.731 119.950 0.059 0.000 2.065 18 F HA -0.464 4.072 4.527 0.015 0.000 0.298 18 F C 1.458 177.285 175.800 0.046 0.000 1.112 18 F CA 3.197 61.222 58.000 0.042 0.000 1.212 18 F CB -0.189 38.835 39.000 0.041 0.000 0.975 18 F HN -0.139 8.375 8.300 0.358 0.000 0.476 19 Y N -0.223 119.948 120.300 -0.215 0.000 2.102 19 Y HA -0.641 3.593 4.550 -0.526 0.000 0.280 19 Y C 1.652 177.422 175.900 -0.217 0.000 1.178 19 Y CA 3.838 61.764 58.100 -0.289 0.000 1.146 19 Y CB -0.263 38.163 38.460 -0.058 0.000 0.968 19 Y HN 0.481 8.846 8.280 0.335 0.116 0.504 20 N N -2.719 115.763 118.700 -0.362 0.000 2.166 20 N HA -0.312 4.069 4.740 -0.598 0.000 0.186 20 N C 2.634 177.958 175.510 -0.308 0.000 1.019 20 N CA 2.953 55.792 53.050 -0.351 0.000 0.856 20 N CB -0.338 38.119 38.487 -0.051 0.000 0.993 20 N HN -0.723 7.666 8.380 0.016 0.000 0.426 21 D N 0.273 120.534 120.400 -0.233 0.000 2.234 21 D HA -0.087 4.475 4.640 -0.130 0.000 0.205 21 D C 1.945 178.109 176.300 -0.225 0.000 0.962 21 D CA 2.705 56.605 54.000 -0.167 0.000 0.855 21 D CB 0.302 41.061 40.800 -0.068 0.000 0.951 21 D HN -0.729 7.443 8.370 -0.192 0.083 0.500 22 L N -0.861 120.113 121.223 -0.416 0.000 2.353 22 L HA -0.311 3.883 4.340 -0.243 0.000 0.220 22 L C 0.247 176.982 176.870 -0.225 0.000 1.133 22 L CA 2.466 57.061 54.840 -0.407 0.000 0.798 22 L CB -0.187 41.362 42.059 -0.850 0.000 0.922 22 L HN 0.225 7.935 8.230 -0.550 0.190 0.445 23 Q N -1.265 118.365 119.800 -0.284 0.000 2.152 23 Q HA -0.496 3.734 4.340 -0.183 0.000 0.206 23 Q C 2.345 178.296 176.000 -0.081 0.000 0.985 23 Q CA 2.840 58.531 55.803 -0.188 0.000 0.863 23 Q CB -0.813 27.805 28.738 -0.200 0.000 0.904 23 Q HN -0.519 7.474 8.270 -0.377 0.051 0.422 24 Q N -1.096 118.660 119.800 -0.074 0.000 2.079 24 Q HA -0.324 3.973 4.340 -0.072 0.000 0.200 24 Q C 2.317 178.334 176.000 0.028 0.000 0.974 24 Q CA 2.653 58.434 55.803 -0.037 0.000 0.840 24 Q CB -0.226 28.495 28.738 -0.028 0.000 0.898 24 Q HN -0.360 7.842 8.270 -0.103 0.006 0.430 25 Y N 1.390 121.654 120.300 -0.060 0.000 2.097 25 Y HA -0.385 4.163 4.550 -0.004 0.000 0.282 25 Y C 1.300 177.208 175.900 0.013 0.000 1.152 25 Y CA 2.575 60.662 58.100 -0.021 0.000 1.136 25 Y CB -0.528 37.916 38.460 -0.026 0.000 0.975 25 Y HN -0.814 7.450 8.280 0.128 0.093 0.498 26 L N -2.033 119.005 121.223 -0.310 0.000 2.079 26 L HA -0.560 3.409 4.340 -0.619 0.000 0.210 26 L C 2.058 178.922 176.870 -0.009 0.000 1.081 26 L CA 3.046 57.701 54.840 -0.309 0.000 0.752 26 L CB -0.481 41.480 42.059 -0.163 0.000 0.896 26 L HN -0.316 7.864 8.230 -0.084 0.000 0.433 27 N N -1.114 117.622 118.700 0.061 0.000 2.120 27 N HA -0.244 4.527 4.740 0.052 0.000 0.188 27 N C 2.428 177.923 175.510 -0.025 0.000 1.024 27 N CA 3.108 56.164 53.050 0.009 0.000 0.852 27 N CB -0.284 38.121 38.487 -0.137 0.000 1.003 27 N HN -0.493 7.836 8.380 0.031 0.069 0.424 28 V N 0.693 120.585 119.914 -0.037 0.000 2.270 28 V HA -0.361 3.754 4.120 -0.009 0.000 0.245 28 V C 2.556 178.633 176.094 -0.029 0.000 1.043 28 V CA 4.078 66.370 62.300 -0.014 0.000 1.014 28 V CB -0.080 31.765 31.823 0.037 0.000 0.645 28 V HN -0.023 8.050 8.190 -0.039 0.093 0.447 29 V N 1.272 121.123 119.914 -0.105 0.000 2.370 29 V HA -0.372 3.718 4.120 -0.050 0.000 0.252 29 V C 1.235 177.309 176.094 -0.033 0.000 1.068 29 V CA 3.731 65.967 62.300 -0.106 0.000 1.061 29 V CB -0.573 31.078 31.823 -0.288 0.000 0.656 29 V HN 0.198 8.262 8.190 -0.211 0.000 0.455 30 T N -7.082 107.478 114.554 0.010 0.000 3.084 30 T HA 0.207 4.577 4.350 0.034 0.000 0.270 30 T C -0.482 174.240 174.700 0.036 0.000 1.008 30 T CA -1.413 60.721 62.100 0.057 0.000 0.900 30 T CB 1.119 70.081 68.868 0.158 0.000 1.084 30 T HN -0.447 7.795 8.240 0.017 0.008 0.538 31 R N 1.114 121.620 120.500 0.011 0.000 3.502 31 R HA -0.465 3.916 4.340 -0.005 -0.045 0.266 31 R C -0.915 175.381 176.300 -0.007 0.000 1.077 31 R CA 1.348 57.446 56.100 -0.003 0.000 0.718 31 R CB -2.962 27.335 30.300 -0.005 0.000 1.120 31 R HN -0.335 7.800 8.270 0.006 0.139 0.457 32 H N -7.713 111.210 119.070 -0.245 0.000 3.179 32 H HA -0.432 3.642 4.556 -1.039 -0.142 0.250 32 H C 0.255 175.315 175.328 -0.447 0.000 1.142 32 H CA 1.290 57.007 56.048 -0.553 0.000 1.165 32 H CB -0.662 28.857 29.762 -0.405 0.000 1.253 32 H HN 0.211 8.359 8.280 -0.037 0.110 0.325 33 R N 0.348 120.767 120.500 -0.134 0.000 4.464 33 R HA -0.023 4.221 4.340 -0.160 0.000 0.229 33 R C -0.432 175.919 176.300 0.085 0.000 1.916 33 R CA -0.226 55.831 56.100 -0.071 0.000 1.601 33 R CB -1.569 28.716 30.300 -0.026 0.000 1.315 33 R HN -0.269 7.781 8.270 -0.044 0.193 0.725 34 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 34 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 34 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 34 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 34 Y HN 0.000 8.111 8.280 -0.122 0.095 0.758