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 1hui_1_A 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.929 174.900 0.049 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 I N -1.387 119.184 120.570 0.002 0.000 3.228 2 I HA 0.059 4.294 4.170 0.108 0.000 0.279 2 I C -0.318 175.786 176.117 -0.023 0.000 1.221 2 I CA 0.737 62.043 61.300 0.009 0.000 1.458 2 I CB 0.682 38.575 38.000 -0.180 0.000 1.105 2 I HN 0.125 8.297 8.210 -0.064 0.000 0.445 3 V N 1.258 121.142 119.914 -0.049 0.000 2.725 3 V HA -0.108 3.993 4.120 -0.031 0.000 0.247 3 V C 1.556 177.643 176.094 -0.012 0.000 1.058 3 V CA 2.409 64.688 62.300 -0.035 0.000 1.080 3 V CB -0.095 31.699 31.823 -0.049 0.000 0.713 3 V HN -0.433 7.718 8.190 -0.065 0.000 0.465 4 E N -0.848 119.348 120.200 -0.006 0.000 2.250 4 E HA -0.150 4.200 4.350 0.000 0.000 0.192 4 E C 1.812 178.419 176.600 0.013 0.000 0.986 4 E CA 2.308 58.710 56.400 0.003 0.000 0.849 4 E CB -0.126 29.576 29.700 0.003 0.000 0.797 4 E HN 0.341 8.695 8.360 -0.010 0.000 0.482 5 Q N -1.372 118.441 119.800 0.023 0.000 2.403 5 Q HA -0.127 4.229 4.340 0.027 0.000 0.203 5 Q C 0.050 176.070 176.000 0.034 0.000 0.932 5 Q CA 2.223 58.047 55.803 0.033 0.000 0.945 5 Q CB -0.059 28.710 28.738 0.052 0.000 1.045 5 Q HN -0.558 7.726 8.270 0.023 0.000 0.511 6 c N -4.432 114.184 118.600 0.028 0.000 3.480 6 c HA 0.324 5.097 4.570 0.031 -0.185 0.480 6 c C 1.327 175.427 174.090 0.017 0.000 1.410 6 c CA -0.047 56.299 56.329 0.028 0.000 2.172 6 c CB -1.282 41.249 42.510 0.034 0.000 3.162 6 c HN -0.238 7.829 8.230 0.020 0.175 0.635 7 C N 1.704 121.010 119.300 0.010 0.000 2.446 7 C HA -0.013 4.450 4.460 0.005 0.000 0.279 7 C C 0.903 175.897 174.990 0.006 0.000 1.366 7 C CA 2.666 61.687 59.018 0.005 0.000 1.763 7 C CB -0.506 27.234 27.740 -0.000 0.000 1.929 7 C HN 0.206 8.344 8.230 0.009 0.098 0.509 8 T N -1.141 113.418 114.554 0.008 0.000 3.010 8 T HA 0.103 4.457 4.350 0.006 0.000 0.257 8 T C -1.417 173.289 174.700 0.009 0.000 1.020 8 T CA 0.533 62.637 62.100 0.007 0.000 0.938 8 T CB 0.950 69.821 68.868 0.006 0.000 1.049 8 T HN -0.320 7.906 8.240 0.010 0.020 0.522 9 S N 1.079 116.787 115.700 0.013 0.000 2.532 9 S HA 0.128 4.605 4.470 0.010 0.000 0.299 9 S C -1.130 173.480 174.600 0.016 0.000 1.105 9 S CA -1.802 56.406 58.200 0.014 0.000 1.018 9 S CB 2.843 66.053 63.200 0.016 0.000 1.021 9 S HN -0.696 7.511 8.310 0.014 0.111 0.483 10 I N 3.365 123.943 120.570 0.013 0.000 2.472 10 I HA -0.058 4.122 4.170 0.016 0.000 0.305 10 I C 0.739 176.867 176.117 0.019 0.000 1.196 10 I CA -1.348 59.960 61.300 0.014 0.000 1.613 10 I CB -3.446 34.560 38.000 0.010 0.000 1.501 10 I HN 0.345 8.561 8.210 0.010 0.000 0.754 11 c N 5.298 123.915 118.600 0.028 0.000 2.517 11 c HA 0.340 4.928 4.570 0.030 0.000 0.357 11 c C -0.487 173.630 174.090 0.045 0.000 1.485 11 c CA -1.169 55.183 56.329 0.039 0.000 2.148 11 c CB 1.981 44.525 42.510 0.056 0.000 2.019 11 c HN 0.296 8.526 8.230 0.029 0.017 0.576 12 S N -0.030 115.708 115.700 0.064 0.000 2.776 12 S HA 0.217 4.721 4.470 0.057 0.000 0.306 12 S C -0.058 174.609 174.600 0.112 0.000 1.114 12 S CA -0.735 57.511 58.200 0.076 0.000 0.973 12 S CB 1.566 64.808 63.200 0.069 0.000 1.250 12 S HN -0.137 8.217 8.310 0.074 0.000 0.549 13 L N -0.861 120.434 121.223 0.120 0.000 2.645 13 L HA 0.034 4.429 4.340 0.093 0.000 0.235 13 L C 0.313 177.266 176.870 0.139 0.000 1.150 13 L CA 0.178 55.084 54.840 0.110 0.000 0.911 13 L CB -0.879 41.227 42.059 0.079 0.000 1.077 13 L HN 0.362 8.660 8.230 0.112 0.000 0.438 14 Y N -0.130 120.181 120.300 0.019 0.000 2.092 14 Y HA -0.343 4.207 4.550 -0.001 0.000 0.282 14 Y C 1.103 177.005 175.900 0.003 0.000 1.126 14 Y CA 3.229 61.332 58.100 0.005 0.000 1.111 14 Y CB 0.118 38.578 38.460 0.000 0.000 0.987 14 Y HN -0.818 7.529 8.280 0.293 0.109 0.489 15 Q N -3.189 116.715 119.800 0.174 0.000 2.364 15 Q HA -0.169 4.158 4.340 -0.021 0.000 0.207 15 Q C 1.747 177.843 176.000 0.159 0.000 0.970 15 Q CA 1.851 57.713 55.803 0.099 0.000 0.888 15 Q CB 0.052 28.894 28.738 0.174 0.000 0.951 15 Q HN 0.108 8.522 8.270 0.240 0.000 0.469 16 L N -1.688 119.624 121.223 0.148 0.000 2.068 16 L HA -0.220 4.276 4.340 0.259 0.000 0.204 16 L C 1.305 178.245 176.870 0.116 0.000 1.076 16 L CA 2.661 57.602 54.840 0.168 0.000 0.753 16 L CB 0.425 42.546 42.059 0.102 0.000 0.910 16 L HN -0.359 7.793 8.230 0.126 0.154 0.439 17 E N -1.847 118.362 120.200 0.015 0.000 2.463 17 E HA -0.150 4.202 4.350 0.004 0.000 0.191 17 E C 0.313 176.850 176.600 -0.105 0.000 1.083 17 E CA 1.180 57.557 56.400 -0.037 0.000 0.872 17 E CB -1.044 28.610 29.700 -0.077 0.000 0.966 17 E HN -0.198 8.162 8.360 -0.001 0.000 0.491 18 N N -0.930 117.685 118.700 -0.143 0.000 2.415 18 N HA -0.130 4.463 4.740 -0.245 0.000 0.174 18 N C 0.124 175.445 175.510 -0.315 0.000 1.048 18 N CA 0.925 53.803 53.050 -0.287 0.000 0.895 18 N CB 0.597 38.837 38.487 -0.411 0.000 1.036 18 N HN -0.706 7.417 8.380 -0.070 0.215 0.449 19 Y N -2.930 117.350 120.300 -0.034 0.000 2.519 19 Y HA -0.093 4.445 4.550 -0.020 0.000 0.287 19 Y C 0.206 176.092 175.900 -0.023 0.000 1.128 19 Y CA 1.031 59.117 58.100 -0.022 0.000 1.282 19 Y CB 0.172 38.624 38.460 -0.014 0.000 1.027 19 Y HN -0.873 7.431 8.280 0.041 0.000 0.551 20 C N 0.588 119.943 119.300 0.093 0.000 2.500 20 C HA 0.059 4.555 4.460 0.060 0.000 0.367 20 C C -0.255 174.738 174.990 0.006 0.000 1.283 20 C CA -1.179 57.867 59.018 0.046 0.000 2.456 20 C CB 0.813 28.570 27.740 0.029 0.000 2.457 20 C HN -0.293 7.939 8.230 0.069 0.040 0.632 21 N N 0.000 118.702 118.700 0.004 0.000 1.763 21 N HA 0.000 4.734 4.740 -0.011 0.000 0.220 21 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 21 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 21 N HN 0.000 8.387 8.380 0.012 0.000 0.667