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 2om1_1_S 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.924 174.900 0.040 0.000 0.946 1 G CA 0.000 45.148 45.100 0.081 0.000 0.502 2 I N 0.236 120.730 120.570 -0.127 0.000 2.286 2 I HA -0.125 4.044 4.170 -0.001 0.000 0.248 2 I C 2.472 178.474 176.117 -0.192 0.000 1.115 2 I CA 1.564 62.623 61.300 -0.402 0.000 1.392 2 I CB -0.082 37.321 38.000 -0.996 0.000 1.065 2 I HN 0.225 nan 8.210 nan 0.000 0.418 3 V N 1.044 120.879 119.914 -0.131 0.000 2.307 3 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 3 V C 2.366 178.434 176.094 -0.042 0.000 1.045 3 V CA 2.040 64.291 62.300 -0.081 0.000 1.024 3 V CB -0.759 31.026 31.823 -0.062 0.000 0.651 3 V HN 0.409 nan 8.190 nan 0.000 0.449 4 E N 0.096 120.283 120.200 -0.023 0.000 2.058 4 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 4 E C 2.204 178.810 176.600 0.009 0.000 0.997 4 E CA 1.821 58.221 56.400 -0.001 0.000 0.801 4 E CB -0.355 29.351 29.700 0.011 0.000 0.746 4 E HN 0.683 nan 8.360 nan 0.000 0.450 5 Q N -0.748 119.065 119.800 0.023 0.000 2.083 5 Q HA -0.091 4.249 4.340 -0.001 0.000 0.198 5 Q C 1.219 177.236 176.000 0.029 0.000 0.969 5 Q CA 1.625 57.455 55.803 0.046 0.000 0.838 5 Q CB 0.052 28.854 28.738 0.107 0.000 0.900 5 Q HN 0.367 nan 8.270 nan 0.000 0.436 6 c N -1.027 117.572 118.600 -0.002 0.000 3.038 6 c HA 0.293 4.862 4.570 -0.001 0.000 0.279 6 c C 1.791 175.870 174.090 -0.018 0.000 1.276 6 c CA -0.645 55.679 56.329 -0.008 0.000 1.697 6 c CB -0.386 42.103 42.510 -0.035 0.000 2.032 6 c HN 0.613 nan 8.230 nan 0.000 0.636 7 C N 0.143 119.430 119.300 -0.022 0.000 3.070 7 C HA 0.070 4.529 4.460 -0.001 0.000 0.280 7 C C 2.510 177.495 174.990 -0.009 0.000 1.264 7 C CA 0.529 59.536 59.018 -0.019 0.000 1.690 7 C CB -1.188 26.536 27.740 -0.028 0.000 2.049 7 C HN 0.655 nan 8.230 nan 0.000 0.636 8 T N 1.065 115.617 114.554 -0.003 0.000 2.852 8 T HA 0.015 4.364 4.350 -0.001 0.000 0.256 8 T C 0.906 175.610 174.700 0.006 0.000 1.038 8 T CA 1.456 63.557 62.100 0.003 0.000 1.141 8 T CB -0.002 68.870 68.868 0.007 0.000 0.869 8 T HN 0.636 nan 8.240 nan 0.000 0.439 9 S N -0.146 115.560 115.700 0.010 0.000 2.627 9 S HA 0.656 5.125 4.470 -0.001 0.000 0.283 9 S C -0.776 173.834 174.600 0.016 0.000 1.127 9 S CA -1.104 57.104 58.200 0.013 0.000 0.863 9 S CB 1.164 64.374 63.200 0.017 0.000 1.121 9 S HN 0.230 nan 8.310 nan 0.000 0.479 10 I N 1.301 121.882 120.570 0.017 0.000 2.517 10 I HA 0.155 4.324 4.170 -0.001 0.000 0.285 10 I C 0.143 176.279 176.117 0.032 0.000 1.106 10 I CA -0.310 61.002 61.300 0.020 0.000 1.402 10 I CB -0.086 37.925 38.000 0.018 0.000 1.399 10 I HN 0.572 nan 8.210 nan 0.000 0.535 11 c N 5.523 124.146 118.600 0.037 0.000 2.536 11 c HA 0.282 4.851 4.570 -0.001 0.000 0.396 11 c C 1.133 175.260 174.090 0.062 0.000 1.279 11 c CA -0.581 55.783 56.329 0.059 0.000 2.148 11 c CB 0.239 42.793 42.510 0.074 0.000 2.584 11 c HN 0.919 nan 8.230 nan 0.000 0.579 12 S N 3.559 119.306 115.700 0.078 0.000 2.596 12 S HA 0.221 4.690 4.470 -0.001 0.000 0.260 12 S C 1.060 175.718 174.600 0.096 0.000 1.336 12 S CA -0.459 57.792 58.200 0.085 0.000 0.993 12 S CB 0.296 63.559 63.200 0.105 0.000 0.923 12 S HN 0.632 nan 8.310 nan 0.000 0.567 13 L N -0.035 121.243 121.223 0.093 0.000 2.083 13 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 13 L C 2.431 179.364 176.870 0.105 0.000 1.083 13 L CA 1.857 56.750 54.840 0.087 0.000 0.752 13 L CB -0.795 41.310 42.059 0.076 0.000 0.899 13 L HN 0.844 nan 8.230 nan 0.000 0.433 14 Y N 1.059 121.371 120.300 0.021 0.000 2.200 14 Y HA -0.267 4.283 4.550 0.000 0.000 0.290 14 Y C 2.756 178.662 175.900 0.010 0.000 1.137 14 Y CA 1.591 59.697 58.100 0.010 0.000 1.163 14 Y CB -0.205 38.257 38.460 0.003 0.000 0.988 14 Y HN 0.161 nan 8.280 nan 0.000 0.518 15 Q N 0.000 119.851 119.800 0.084 0.000 2.061 15 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 15 Q C 2.308 178.321 176.000 0.022 0.000 0.984 15 Q CA 2.161 57.977 55.803 0.020 0.000 0.846 15 Q CB -0.365 28.441 28.738 0.113 0.000 0.902 15 Q HN 0.519 nan 8.270 nan 0.000 0.421 16 L N 0.611 121.889 121.223 0.092 0.000 2.079 16 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 16 L C 2.164 179.095 176.870 0.102 0.000 1.081 16 L CA 1.163 56.109 54.840 0.176 0.000 0.752 16 L CB -0.397 41.722 42.059 0.100 0.000 0.896 16 L HN 0.280 nan 8.230 nan 0.000 0.433 17 E N -0.110 120.048 120.200 -0.071 0.000 2.265 17 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 17 E C 1.728 178.185 176.600 -0.237 0.000 0.996 17 E CA 0.636 56.950 56.400 -0.144 0.000 0.832 17 E CB -0.097 29.469 29.700 -0.223 0.000 0.756 17 E HN 0.374 nan 8.360 nan 0.000 0.491 18 N N 0.138 118.608 118.700 -0.384 0.000 2.272 18 N HA -0.187 4.553 4.740 -0.001 0.000 0.185 18 N C 0.817 175.997 175.510 -0.550 0.000 1.014 18 N CA 1.243 53.961 53.050 -0.553 0.000 0.870 18 N CB -0.074 37.950 38.487 -0.772 0.000 0.975 18 N HN 0.244 nan 8.380 nan 0.000 0.433 19 Y N -0.493 119.757 120.300 -0.083 0.000 2.466 19 Y HA 0.276 4.825 4.550 -0.001 0.000 0.272 19 Y C 1.048 176.920 175.900 -0.047 0.000 1.169 19 Y CA -0.683 57.385 58.100 -0.054 0.000 1.285 19 Y CB -0.500 37.935 38.460 -0.042 0.000 1.078 19 Y HN -0.037 nan 8.280 nan 0.000 0.523 20 C N 1.468 120.783 119.300 0.025 0.000 2.689 20 C HA 0.064 4.523 4.460 -0.001 0.000 0.409 20 C C 1.021 176.007 174.990 -0.006 0.000 1.293 20 C CA -0.915 58.108 59.018 0.009 0.000 2.136 20 C CB -0.545 27.185 27.740 -0.016 0.000 2.719 20 C HN 0.500 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.701 118.700 0.002 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667