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 1yit_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.071 176.117 -0.077 0.000 1.063 12 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 12 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 13 P HA 0.061 nan 4.420 nan 0.000 0.266 13 P C 0.819 178.032 177.300 -0.144 0.000 1.186 13 P CA 0.331 63.407 63.100 -0.039 0.000 0.767 13 P CB 0.921 32.648 31.700 0.046 0.000 0.820 14 E N 1.525 121.725 120.200 0.000 0.000 2.047 14 E HA -0.145 4.205 4.350 0.000 0.000 0.191 14 E C 1.843 178.425 176.600 -0.031 0.000 0.987 14 E CA 1.031 57.428 56.400 -0.007 0.000 0.799 14 E CB -0.393 29.346 29.700 0.065 0.000 0.752 14 E HN 0.702 nan 8.360 nan 0.000 0.449 15 W N 2.130 123.430 121.300 -0.000 0.000 2.331 15 W HA -0.184 4.476 4.660 -0.000 0.000 0.291 15 W C 1.214 177.733 176.519 -0.000 0.000 1.214 15 W CA 0.794 58.139 57.345 -0.000 0.000 1.228 15 W CB -0.641 28.819 29.460 -0.000 0.000 1.135 15 W HN -0.048 nan 8.180 nan 0.000 0.537 16 K N 0.610 120.349 120.400 -1.101 0.000 2.103 16 K HA -0.124 4.197 4.320 0.000 0.000 0.204 16 K C 2.400 178.746 176.600 -0.423 0.000 1.052 16 K CA 1.717 57.398 56.287 -1.011 0.000 0.945 16 K CB -0.191 31.671 32.500 -1.063 0.000 0.722 16 K HN 0.269 nan 8.250 nan 0.000 0.443 17 Q N 0.596 120.224 119.800 -0.286 0.000 2.049 17 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 17 Q C 1.854 177.798 176.000 -0.093 0.000 0.971 17 Q CA 1.171 56.883 55.803 -0.152 0.000 0.833 17 Q CB 0.032 28.707 28.738 -0.105 0.000 0.896 17 Q HN 0.315 nan 8.270 nan 0.000 0.434 18 E N 0.720 120.885 120.200 -0.058 0.000 2.160 18 E HA -0.251 4.099 4.350 0.000 0.000 0.195 18 E C 1.850 178.450 176.600 0.001 0.000 0.991 18 E CA 1.206 57.603 56.400 -0.005 0.000 0.810 18 E CB 0.063 29.788 29.700 0.042 0.000 0.742 18 E HN 0.250 nan 8.360 nan 0.000 0.466 19 E N 0.588 120.780 120.200 -0.013 0.000 2.028 19 E HA -0.143 4.207 4.350 0.000 0.000 0.191 19 E C 2.023 178.611 176.600 -0.021 0.000 0.988 19 E CA 1.055 57.460 56.400 0.008 0.000 0.799 19 E CB -0.142 29.567 29.700 0.016 0.000 0.755 19 E HN 0.004 nan 8.360 nan 0.000 0.447 20 V N 1.986 121.864 119.914 -0.061 0.000 2.428 20 V HA -0.331 3.789 4.120 0.000 0.000 0.255 20 V C 1.753 177.829 176.094 -0.030 0.000 1.080 20 V CA 2.245 64.513 62.300 -0.052 0.000 1.083 20 V CB -0.670 31.110 31.823 -0.072 0.000 0.665 20 V HN 0.360 nan 8.190 nan 0.000 0.461 21 D N 0.317 120.702 120.400 -0.024 0.000 2.085 21 D HA -0.083 4.557 4.640 0.000 0.000 0.199 21 D C 2.318 178.616 176.300 -0.003 0.000 0.981 21 D CA 1.622 55.614 54.000 -0.013 0.000 0.834 21 D CB -0.438 40.356 40.800 -0.009 0.000 0.992 21 D HN 0.439 nan 8.370 nan 0.000 0.457 22 A N 1.176 123.999 122.820 0.005 0.000 1.958 22 A HA -0.207 4.113 4.320 0.000 0.000 0.221 22 A C 2.385 179.974 177.584 0.009 0.000 1.178 22 A CA 1.270 53.314 52.037 0.012 0.000 0.642 22 A CB -0.852 18.163 19.000 0.024 0.000 0.816 22 A HN 0.229 nan 8.150 nan 0.000 0.453 23 I N -0.788 119.786 120.570 0.005 0.000 2.163 23 I HA -0.173 3.997 4.170 0.000 0.000 0.240 23 I C 2.222 178.339 176.117 -0.001 0.000 1.081 23 I CA 1.091 62.393 61.300 0.003 0.000 1.353 23 I CB -0.490 37.509 38.000 -0.001 0.000 1.054 23 I HN 0.125 nan 8.210 nan 0.000 0.407 24 V N 0.864 120.775 119.914 -0.005 0.000 2.720 24 V HA -0.258 3.862 4.120 0.000 0.000 0.256 24 V C 2.414 178.506 176.094 -0.003 0.000 1.082 24 V CA 1.677 63.973 62.300 -0.006 0.000 1.101 24 V CB -0.728 31.089 31.823 -0.010 0.000 0.693 24 V HN 0.460 nan 8.190 nan 0.000 0.479 25 E N -0.111 120.089 120.200 -0.001 0.000 2.015 25 E HA -0.191 4.159 4.350 0.000 0.000 0.191 25 E C 2.290 178.892 176.600 0.002 0.000 0.991 25 E CA 1.365 57.766 56.400 0.001 0.000 0.802 25 E CB -0.096 29.606 29.700 0.004 0.000 0.759 25 E HN 0.515 nan 8.360 nan 0.000 0.447 26 M N 0.389 119.992 119.600 0.004 0.000 2.229 26 M HA -0.113 4.367 4.480 0.000 0.000 0.264 26 M C 2.246 178.548 176.300 0.003 0.000 1.063 26 M CA 0.991 56.293 55.300 0.004 0.000 1.114 26 M CB -0.141 32.462 32.600 0.006 0.000 1.387 26 M HN 0.178 nan 8.290 nan 0.000 0.420 27 I N 0.023 120.594 120.570 0.002 0.000 2.423 27 I HA -0.288 3.882 4.170 0.000 0.000 0.254 27 I C 1.979 178.096 176.117 -0.000 0.000 1.151 27 I CA 1.362 62.662 61.300 0.000 0.000 1.421 27 I CB -0.385 37.614 38.000 -0.002 0.000 1.079 27 I HN 0.378 nan 8.210 nan 0.000 0.431 28 E N 0.119 120.319 120.200 -0.000 0.000 2.170 28 E HA -0.036 4.314 4.350 0.000 0.000 0.191 28 E C 1.032 177.632 176.600 0.000 0.000 0.981 28 E CA 0.673 57.073 56.400 -0.000 0.000 0.830 28 E CB 0.274 29.973 29.700 -0.001 0.000 0.775 28 E HN 0.506 nan 8.360 nan 0.000 0.470 64 N N -0.120 118.592 118.700 0.021 0.000 2.513 64 N HA -0.190 4.550 4.740 0.000 0.000 0.187 64 N C 1.148 176.659 175.510 0.003 0.000 1.056 64 N CA 1.671 54.727 53.050 0.011 0.000 0.907 64 N CB 0.083 38.577 38.487 0.011 0.000 0.954 64 N HN 0.601 nan 8.380 nan 0.000 0.445 65 T N -0.839 113.715 114.554 0.001 0.000 2.894 65 T HA 0.084 4.434 4.350 0.000 0.000 0.258 65 T C 1.877 176.562 174.700 -0.025 0.000 1.043 65 T CA 0.270 62.362 62.100 -0.012 0.000 1.141 65 T CB -0.299 68.561 68.868 -0.014 0.000 0.873 65 T HN 0.096 nan 8.240 nan 0.000 0.449 66 L N 0.409 121.615 121.223 -0.028 0.000 2.217 66 L HA 0.159 4.499 4.340 0.000 0.000 0.211 66 L C 2.625 179.480 176.870 -0.025 0.000 1.107 66 L CA 0.721 55.535 54.840 -0.043 0.000 0.783 66 L CB -0.627 41.403 42.059 -0.049 0.000 0.919 66 L HN 0.250 nan 8.230 nan 0.000 0.442 67 L N -0.449 120.767 121.223 -0.010 0.000 2.023 67 L HA -0.154 4.186 4.340 0.000 0.000 0.205 67 L C 2.420 179.284 176.870 -0.010 0.000 1.073 67 L CA 1.256 56.092 54.840 -0.006 0.000 0.745 67 L CB -0.554 41.506 42.059 0.002 0.000 0.900 67 L HN 0.246 nan 8.230 nan 0.000 0.435 68 E N -0.043 120.151 120.200 -0.010 0.000 2.160 68 E HA -0.269 4.081 4.350 0.000 0.000 0.195 68 E C 2.227 178.817 176.600 -0.016 0.000 0.991 68 E CA 1.035 57.428 56.400 -0.011 0.000 0.810 68 E CB 0.082 29.776 29.700 -0.010 0.000 0.742 68 E HN 0.185 nan 8.360 nan 0.000 0.466 69 R N 0.747 121.233 120.500 -0.023 0.000 2.055 69 R HA -0.053 4.287 4.340 0.000 0.000 0.228 69 R C 2.019 178.303 176.300 -0.026 0.000 1.143 69 R CA 1.716 57.798 56.100 -0.030 0.000 0.945 69 R CB -0.778 29.495 30.300 -0.045 0.000 0.841 69 R HN 0.114 nan 8.270 nan 0.000 0.429 70 A N 0.811 123.615 122.820 -0.026 0.000 1.851 70 A HA -0.155 4.165 4.320 0.000 0.000 0.216 70 A C 2.330 179.906 177.584 -0.015 0.000 1.195 70 A CA 1.888 53.913 52.037 -0.020 0.000 0.622 70 A CB -0.997 17.993 19.000 -0.017 0.000 0.831 70 A HN 0.358 nan 8.150 nan 0.000 0.444 71 L N -0.445 120.771 121.223 -0.011 0.000 2.043 71 L HA -0.231 4.109 4.340 0.000 0.000 0.212 71 L C 2.315 179.179 176.870 -0.010 0.000 1.075 71 L CA 1.670 56.505 54.840 -0.008 0.000 0.752 71 L CB -0.754 41.301 42.059 -0.006 0.000 0.891 71 L HN 0.431 nan 8.230 nan 0.000 0.432 72 D N -0.084 120.309 120.400 -0.012 0.000 2.393 72 D HA -0.133 4.507 4.640 0.000 0.000 0.220 72 D C 0.308 176.601 176.300 -0.012 0.000 0.974 72 D CA 0.826 54.819 54.000 -0.012 0.000 0.931 72 D CB 0.059 40.850 40.800 -0.014 0.000 0.889 72 D HN 0.386 nan 8.370 nan 0.000 0.512 73 D N 0.000 120.392 120.400 -0.013 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.012 0.000 0.000 73 D CB 0.000 40.791 40.800 -0.015 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000