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 1zeh_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.874 174.900 -0.043 0.000 0.946 1 G CA 0.000 45.146 45.100 0.076 0.000 0.502 2 I N 0.124 120.472 120.570 -0.369 0.000 2.264 2 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 2 I C 2.400 178.356 176.117 -0.268 0.000 1.111 2 I CA 1.564 62.476 61.300 -0.646 0.000 1.382 2 I CB -0.027 37.260 38.000 -1.187 0.000 1.060 2 I HN 0.247 nan 8.210 nan 0.000 0.418 3 V N 0.871 120.677 119.914 -0.180 0.000 2.358 3 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 3 V C 2.298 178.354 176.094 -0.063 0.000 1.047 3 V CA 1.937 64.175 62.300 -0.103 0.000 1.035 3 V CB -0.714 31.063 31.823 -0.077 0.000 0.658 3 V HN 0.403 nan 8.190 nan 0.000 0.452 4 E N -0.080 120.092 120.200 -0.046 0.000 2.106 4 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 4 E C 2.192 178.785 176.600 -0.011 0.000 0.984 4 E CA 1.160 57.548 56.400 -0.020 0.000 0.806 4 E CB -0.218 29.478 29.700 -0.006 0.000 0.750 4 E HN 0.666 nan 8.360 nan 0.000 0.458 5 Q N -0.866 118.931 119.800 -0.005 0.000 2.163 5 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 5 Q C 0.924 176.927 176.000 0.004 0.000 0.954 5 Q CA 1.334 57.147 55.803 0.018 0.000 0.851 5 Q CB 0.197 28.982 28.738 0.078 0.000 0.928 5 Q HN 0.342 nan 8.270 nan 0.000 0.459 6 c N -0.848 117.739 118.600 -0.022 0.000 3.183 6 c HA 0.341 4.911 4.570 -0.000 0.000 0.285 6 c C 1.523 175.595 174.090 -0.029 0.000 1.313 6 c CA -0.704 55.612 56.329 -0.021 0.000 1.711 6 c CB -0.465 42.024 42.510 -0.034 0.000 2.135 6 c HN 0.592 nan 8.230 nan 0.000 0.651 7 C N 1.209 120.490 119.300 -0.032 0.000 3.070 7 C HA 0.065 4.525 4.460 -0.000 0.000 0.280 7 C C 2.589 177.569 174.990 -0.017 0.000 1.264 7 C CA 0.950 59.953 59.018 -0.026 0.000 1.690 7 C CB -1.334 26.387 27.740 -0.032 0.000 2.049 7 C HN 0.800 nan 8.230 nan 0.000 0.636 8 T N -0.894 113.652 114.554 -0.013 0.000 2.953 8 T HA 0.099 4.449 4.350 -0.000 0.000 0.247 8 T C 0.685 175.381 174.700 -0.006 0.000 1.029 8 T CA 0.866 62.961 62.100 -0.009 0.000 1.144 8 T CB -0.162 68.701 68.868 -0.007 0.000 0.870 8 T HN 0.463 nan 8.240 nan 0.000 0.446 9 S N 1.485 117.183 115.700 -0.004 0.000 2.570 9 S HA 0.676 5.145 4.470 -0.000 0.000 0.286 9 S C -0.576 174.025 174.600 0.001 0.000 1.099 9 S CA -1.348 56.851 58.200 -0.001 0.000 0.913 9 S CB 1.185 64.385 63.200 -0.000 0.000 1.085 9 S HN 0.430 nan 8.310 nan 0.000 0.480 10 I N -0.457 120.115 120.570 0.003 0.000 2.752 10 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 10 I C 0.039 176.163 176.117 0.012 0.000 1.188 10 I CA -0.714 60.590 61.300 0.007 0.000 1.427 10 I CB -0.861 37.145 38.000 0.010 0.000 1.365 10 I HN 0.603 nan 8.210 nan 0.000 0.585 11 c N 5.018 123.630 118.600 0.019 0.000 2.358 11 c HA 0.657 5.227 4.570 -0.000 0.000 0.342 11 c C 0.982 175.096 174.090 0.040 0.000 1.234 11 c CA -0.415 55.932 56.329 0.031 0.000 1.969 11 c CB 0.672 43.213 42.510 0.051 0.000 2.346 11 c HN 1.034 nan 8.230 nan 0.000 0.525 12 S N 2.966 118.692 115.700 0.043 0.000 2.608 12 S HA 0.289 4.759 4.470 -0.000 0.000 0.261 12 S C 1.051 175.707 174.600 0.093 0.000 1.314 12 S CA -0.506 57.733 58.200 0.065 0.000 0.992 12 S CB 0.297 63.543 63.200 0.078 0.000 0.935 12 S HN 0.641 nan 8.310 nan 0.000 0.564 13 L N 0.090 121.374 121.223 0.102 0.000 2.083 13 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 13 L C 2.524 179.503 176.870 0.183 0.000 1.083 13 L CA 1.654 56.562 54.840 0.113 0.000 0.752 13 L CB -0.785 41.323 42.059 0.081 0.000 0.899 13 L HN 0.784 nan 8.230 nan 0.000 0.433 14 Y N 1.447 121.758 120.300 0.019 0.000 2.181 14 Y HA -0.249 4.300 4.550 -0.002 0.000 0.288 14 Y C 2.537 178.442 175.900 0.009 0.000 1.146 14 Y CA 1.459 59.565 58.100 0.009 0.000 1.164 14 Y CB -0.591 37.871 38.460 0.004 0.000 0.982 14 Y HN 0.267 nan 8.280 nan 0.000 0.515 15 Q N -0.296 119.534 119.800 0.050 0.000 2.167 15 Q HA -0.132 4.207 4.340 -0.000 0.000 0.202 15 Q C 2.320 178.371 176.000 0.086 0.000 0.970 15 Q CA 1.451 57.220 55.803 -0.058 0.000 0.855 15 Q CB -0.122 28.596 28.738 -0.032 0.000 0.911 15 Q HN 0.462 nan 8.270 nan 0.000 0.438 16 L N 0.490 121.807 121.223 0.157 0.000 2.201 16 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 16 L C 1.890 178.879 176.870 0.198 0.000 1.105 16 L CA 0.822 55.802 54.840 0.233 0.000 0.775 16 L CB -0.235 41.920 42.059 0.160 0.000 0.913 16 L HN 0.221 nan 8.230 nan 0.000 0.440 17 E N 0.291 120.579 120.200 0.145 0.000 2.338 17 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 17 E C 1.420 178.024 176.600 0.007 0.000 1.007 17 E CA 0.685 57.147 56.400 0.104 0.000 0.849 17 E CB -0.221 29.567 29.700 0.145 0.000 0.774 17 E HN 0.621 nan 8.360 nan 0.000 0.506 18 N N -0.315 118.307 118.700 -0.131 0.000 2.520 18 N HA -0.131 4.608 4.740 -0.000 0.000 0.185 18 N C 0.363 175.538 175.510 -0.557 0.000 1.068 18 N CA 0.607 53.424 53.050 -0.388 0.000 0.911 18 N CB 0.113 38.235 38.487 -0.608 0.000 0.961 18 N HN 0.210 nan 8.380 nan 0.000 0.446 19 Y N -0.594 119.721 120.300 0.025 0.000 2.607 19 Y HA 0.321 4.872 4.550 0.002 0.000 0.266 19 Y C 0.258 176.170 175.900 0.019 0.000 1.178 19 Y CA -1.042 57.069 58.100 0.017 0.000 1.226 19 Y CB -0.212 38.255 38.460 0.012 0.000 1.144 19 Y HN -0.020 nan 8.280 nan 0.000 0.528 20 C N 1.514 120.865 119.300 0.084 0.000 2.539 20 C HA 0.155 4.615 4.460 -0.000 0.000 0.392 20 C C 1.106 176.119 174.990 0.039 0.000 1.269 20 C CA -0.895 58.161 59.018 0.062 0.000 2.250 20 C CB 0.064 27.830 27.740 0.044 0.000 2.584 20 C HN 0.539 nan 8.230 nan 0.000 0.589 21 N N 0.000 118.722 118.700 0.036 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.065 53.050 0.026 0.000 0.885 21 N CB 0.000 38.502 38.487 0.026 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667