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 3ewt_1_E DATA FIRST_RESID 230 DATA SEQUENCE SKYITTIAGV MTLS 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 230 S HA 0.000 nan 4.470 nan 0.000 0.327 230 S C 0.000 174.500 174.600 -0.167 0.000 1.055 230 S CA 0.000 58.084 58.200 -0.194 0.000 1.107 230 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 231 K N 2.264 122.507 120.400 -0.262 0.000 2.592 231 K HA 0.422 4.742 4.320 0.000 0.000 0.203 231 K C 0.448 177.014 176.600 -0.057 0.000 1.070 231 K CA -0.123 56.086 56.287 -0.131 0.000 1.062 231 K CB -0.016 32.422 32.500 -0.104 0.000 0.814 231 K HN 0.633 nan 8.250 nan 0.000 0.502 232 Y N 0.257 120.557 120.300 -0.000 0.000 2.070 232 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 232 Y C 1.798 177.698 175.900 -0.000 0.000 1.148 232 Y CA 1.212 59.312 58.100 -0.000 0.000 1.125 232 Y CB -0.140 38.320 38.460 -0.000 0.000 0.975 232 Y HN 0.014 nan 8.280 nan 0.000 0.492 233 I N -0.680 119.997 120.570 0.179 0.000 2.163 233 I HA -0.352 3.818 4.170 0.000 0.000 0.243 233 I C 2.677 178.832 176.117 0.063 0.000 1.085 233 I CA 1.901 63.258 61.300 0.095 0.000 1.347 233 I CB -0.713 37.328 38.000 0.069 0.000 1.044 233 I HN 0.255 nan 8.210 nan 0.000 0.408 234 T N 0.054 114.638 114.554 0.050 0.000 2.746 234 T HA -0.181 4.169 4.350 0.000 0.000 0.267 234 T C 1.948 176.668 174.700 0.033 0.000 1.039 234 T CA 2.421 64.538 62.100 0.030 0.000 1.142 234 T CB -0.387 68.489 68.868 0.013 0.000 0.866 234 T HN 0.589 nan 8.240 nan 0.000 0.444 235 T N -0.246 114.337 114.554 0.047 0.000 2.857 235 T HA 0.091 4.441 4.350 0.000 0.000 0.266 235 T C 1.986 176.715 174.700 0.049 0.000 1.048 235 T CA 0.977 63.105 62.100 0.047 0.000 1.139 235 T CB -0.574 68.330 68.868 0.060 0.000 0.874 235 T HN 0.433 nan 8.240 nan 0.000 0.455 236 I N 2.254 122.860 120.570 0.061 0.000 2.127 236 I HA -0.142 4.028 4.170 0.000 0.000 0.241 236 I C 3.203 179.337 176.117 0.028 0.000 1.075 236 I CA 1.447 62.772 61.300 0.041 0.000 1.334 236 I CB -0.628 37.396 38.000 0.040 0.000 1.040 236 I HN 0.324 nan 8.210 nan 0.000 0.405 237 A N 0.748 123.584 122.820 0.028 0.000 1.908 237 A HA -0.164 4.156 4.320 0.000 0.000 0.218 237 A C 2.431 180.025 177.584 0.017 0.000 1.181 237 A CA 2.011 54.060 52.037 0.019 0.000 0.627 237 A CB -1.565 17.447 19.000 0.019 0.000 0.818 237 A HN 0.499 nan 8.150 nan 0.000 0.445 238 G N -0.588 108.223 108.800 0.019 0.000 2.446 238 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 238 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 238 G C 1.540 176.449 174.900 0.014 0.000 1.168 238 G CA 1.292 46.402 45.100 0.015 0.000 0.771 238 G HN 0.327 nan 8.290 nan 0.000 0.551 239 V N 1.470 121.394 119.914 0.017 0.000 2.343 239 V HA -0.198 3.922 4.120 0.000 0.000 0.247 239 V C 3.015 179.115 176.094 0.011 0.000 1.051 239 V CA 1.868 64.177 62.300 0.014 0.000 1.036 239 V CB -0.370 31.463 31.823 0.017 0.000 0.654 239 V HN 0.307 nan 8.190 nan 0.000 0.451 240 M N -0.495 119.112 119.600 0.011 0.000 2.089 240 M HA -0.236 4.244 4.480 0.000 0.000 0.257 240 M C 2.247 178.551 176.300 0.007 0.000 1.071 240 M CA 2.235 57.540 55.300 0.008 0.000 1.096 240 M CB -1.808 30.797 32.600 0.008 0.000 1.330 240 M HN 0.353 nan 8.290 nan 0.000 0.403 241 T N 1.302 115.861 114.554 0.008 0.000 2.881 241 T HA -0.083 4.267 4.350 0.000 0.000 0.270 241 T C 1.782 176.485 174.700 0.006 0.000 1.068 241 T CA 0.762 62.866 62.100 0.006 0.000 1.131 241 T CB -0.139 68.733 68.868 0.007 0.000 0.871 241 T HN 0.094 nan 8.240 nan 0.000 0.479 242 L N 1.257 122.484 121.223 0.006 0.000 2.191 242 L HA 0.050 4.390 4.340 0.000 0.000 0.212 242 L C 1.551 178.424 176.870 0.004 0.000 1.103 242 L CA 1.012 55.855 54.840 0.005 0.000 0.769 242 L CB -1.059 41.004 42.059 0.006 0.000 0.908 242 L HN 0.136 nan 8.230 nan 0.000 0.438 243 S N 0.000 115.703 115.700 0.004 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.202 58.200 0.003 0.000 1.107 243 S CB 0.000 63.202 63.200 0.003 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517