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 2g57_1_A DATA FIRST_RESID 19 DATA SEQUENCE KAAVSHWQQQ SYLDXGIHXG ATTTAP 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 19 K HA 0.000 4.257 4.320 -0.105 0.000 0.191 19 K C 0.000 176.541 176.600 -0.098 0.000 0.988 19 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 19 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 20 A N -0.839 121.861 122.820 -0.199 0.000 2.206 20 A HA 0.084 3.966 4.320 -0.730 0.000 0.211 20 A C 0.165 177.530 177.584 -0.365 0.000 1.158 20 A CA 1.110 52.893 52.037 -0.423 0.000 0.761 20 A CB -0.364 18.415 19.000 -0.368 0.000 0.801 20 A HN 0.162 8.207 8.150 -0.175 0.000 0.473 21 A N -5.409 117.230 122.820 -0.303 0.000 2.635 21 A HA 0.123 4.285 4.320 -0.263 0.000 0.279 21 A C -0.905 176.175 177.584 -0.840 0.000 1.122 21 A CA 0.398 52.218 52.037 -0.361 0.000 0.965 21 A CB 0.583 19.449 19.000 -0.223 0.000 1.221 21 A HN -0.094 7.822 8.150 -0.284 0.063 0.566 22 V N -3.315 116.084 119.914 -0.857 0.000 3.604 22 V HA 0.168 2.765 4.120 -2.539 0.000 0.277 22 V C 0.045 175.557 176.094 -0.970 0.000 1.399 22 V CA 1.270 62.797 62.300 -1.288 0.000 1.034 22 V CB 1.302 32.811 31.823 -0.523 0.000 0.824 22 V HN -0.726 7.055 8.190 -0.480 0.120 0.439 23 S N -2.729 112.669 115.700 -0.504 0.000 2.847 23 S HA 0.126 4.574 4.470 -0.036 0.000 0.254 23 S C -0.071 174.449 174.600 -0.132 0.000 1.039 23 S CA 0.160 58.261 58.200 -0.165 0.000 1.113 23 S CB 1.338 64.496 63.200 -0.070 0.000 1.092 23 S HN -0.703 7.396 8.310 -0.351 0.000 0.620 24 H N -1.192 117.749 119.070 -0.215 0.000 2.672 24 H HA 0.180 4.753 4.556 0.027 0.000 0.277 24 H C -0.285 175.118 175.328 0.124 0.000 1.074 24 H CA 0.672 56.702 56.048 -0.029 0.000 1.173 24 H CB 0.630 30.357 29.762 -0.059 0.000 1.558 24 H HN -0.226 7.930 8.280 -0.206 0.000 0.539 25 W N -4.005 117.366 121.300 0.118 0.000 3.278 25 W HA 0.286 5.005 4.660 0.098 0.000 0.308 25 W C -0.672 175.891 176.519 0.074 0.000 1.253 25 W CA -2.862 54.536 57.345 0.088 0.000 1.759 25 W CB -1.467 28.034 29.460 0.067 0.000 1.093 25 W HN -0.233 7.949 8.180 0.113 0.065 0.648 26 Q N -1.987 118.089 119.800 0.460 0.000 2.304 26 Q HA -0.109 4.329 4.340 0.163 0.000 0.204 26 Q C 0.722 176.832 176.000 0.183 0.000 0.936 26 Q CA 2.707 58.648 55.803 0.230 0.000 0.878 26 Q CB 0.570 29.408 28.738 0.167 0.000 0.983 26 Q HN -0.372 8.096 8.270 0.452 0.073 0.516 27 Q N -2.777 117.121 119.800 0.163 0.000 2.291 27 Q HA -0.133 4.231 4.340 0.039 0.000 0.211 27 Q C -0.013 176.253 176.000 0.444 0.000 0.925 27 Q CA 1.137 57.070 55.803 0.216 0.000 0.949 27 Q CB -1.193 27.595 28.738 0.084 0.000 1.015 27 Q HN 0.101 8.459 8.270 0.146 0.000 0.477 28 Q N -4.745 115.280 119.800 0.375 0.000 2.063 28 Q HA 0.062 4.501 4.340 0.164 0.000 0.234 28 Q C 0.248 176.344 176.000 0.160 0.000 0.748 28 Q CA 0.157 56.094 55.803 0.223 0.000 0.915 28 Q CB 0.054 28.902 28.738 0.182 0.000 1.188 28 Q HN -0.167 8.181 8.270 0.352 0.133 0.456 29 S N 0.331 116.164 115.700 0.221 0.000 2.575 29 S HA 0.039 4.558 4.470 0.082 0.000 0.215 29 S C 0.575 175.261 174.600 0.143 0.000 0.966 29 S CA 1.377 59.657 58.200 0.133 0.000 0.911 29 S CB -0.085 63.170 63.200 0.092 0.000 0.780 29 S HN -0.387 7.994 8.310 0.289 0.103 0.514 30 Y N -2.079 118.233 120.300 0.020 0.000 2.457 30 Y HA 0.188 4.739 4.550 0.001 0.000 0.263 30 Y C -0.516 175.392 175.900 0.014 0.000 1.164 30 Y CA -0.958 57.148 58.100 0.010 0.000 1.274 30 Y CB -0.374 38.092 38.460 0.011 0.000 1.097 30 Y HN -0.714 7.814 8.280 0.513 0.060 0.523 31 L N -1.354 119.569 121.223 -0.499 0.000 2.554 31 L HA -0.072 3.915 4.340 -0.587 0.000 0.226 31 L C -0.217 176.540 176.870 -0.189 0.000 1.137 31 L CA 0.333 54.896 54.840 -0.462 0.000 0.863 31 L CB -0.389 41.434 42.059 -0.393 0.000 0.985 31 L HN -0.636 7.354 8.230 -0.306 0.057 0.451 35 I N 3.363 123.916 120.570 -0.029 0.000 2.243 35 I HA 0.094 4.221 4.170 -0.072 0.000 0.297 35 I C -0.271 175.903 176.117 0.094 0.000 1.161 35 I CA -0.312 60.989 61.300 0.002 0.000 1.298 35 I CB -1.123 36.906 38.000 0.049 0.000 1.475 35 I HN 0.129 8.325 8.210 -0.023 0.000 0.561 39 A N 0.073 122.899 122.820 0.011 0.000 2.327 39 A HA 0.131 4.444 4.320 -0.012 0.000 0.228 39 A C -0.380 177.197 177.584 -0.012 0.000 1.275 39 A CA 1.453 53.484 52.037 -0.010 0.000 0.875 39 A CB -0.345 18.639 19.000 -0.027 0.000 0.925 39 A HN 0.022 8.183 8.150 0.018 0.000 0.493 40 T N -4.519 110.033 114.554 -0.004 0.000 3.170 40 T HA 0.079 4.426 4.350 -0.006 0.000 0.288 40 T C 0.085 174.784 174.700 -0.001 0.000 0.992 40 T CA -0.955 61.143 62.100 -0.004 0.000 0.909 40 T CB -0.245 68.622 68.868 -0.002 0.000 1.133 40 T HN -0.307 7.827 8.240 0.002 0.108 0.530 41 T N 2.254 116.807 114.554 -0.001 0.000 3.000 41 T HA 0.128 4.478 4.350 -0.000 0.000 0.248 41 T C 0.731 175.429 174.700 -0.002 0.000 1.034 41 T CA 2.403 64.503 62.100 -0.001 0.000 1.060 41 T CB 1.097 69.965 68.868 -0.000 0.000 0.983 41 T HN -0.499 7.740 8.240 -0.001 0.000 0.482 42 T N 0.769 115.320 114.554 -0.004 0.000 3.044 42 T HA 0.079 4.427 4.350 -0.004 0.000 0.260 42 T C 0.043 174.740 174.700 -0.005 0.000 1.019 42 T CA 0.142 62.240 62.100 -0.005 0.000 0.921 42 T CB 0.063 68.927 68.868 -0.007 0.000 1.053 42 T HN -0.158 8.079 8.240 -0.005 0.000 0.533 43 A N 2.887 125.704 122.820 -0.006 0.000 1.861 43 A HA 0.149 4.466 4.320 -0.006 0.000 0.212 43 A C -1.351 176.232 177.584 -0.001 0.000 1.199 43 A CA 0.841 52.875 52.037 -0.006 0.000 0.613 43 A CB -1.456 17.537 19.000 -0.011 0.000 0.846 43 A HN 0.464 8.611 8.150 -0.006 0.000 0.446 44 P HA 0.000 4.422 4.420 0.004 0.000 0.216 44 P CA 0.000 63.101 63.100 0.002 0.000 0.800 44 P CB 0.000 31.701 31.700 0.002 0.000 0.726