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 2om0_1_V DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.015 58.000 0.025 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N -1.174 118.884 119.914 0.240 0.000 2.854 2 V HA 0.324 4.445 4.120 0.002 0.000 0.366 2 V C 0.665 176.875 176.094 0.193 0.000 1.322 2 V CA -0.457 61.951 62.300 0.180 0.000 1.243 2 V CB -0.025 31.885 31.823 0.146 0.000 1.337 2 V HN 0.797 nan 8.190 nan 0.000 0.585 3 N N 1.188 119.992 118.700 0.174 0.000 2.061 3 N HA -0.253 4.489 4.740 0.002 0.000 0.193 3 N C 1.640 177.216 175.510 0.111 0.000 1.030 3 N CA 2.244 55.364 53.050 0.117 0.000 0.856 3 N CB -0.008 38.516 38.487 0.062 0.000 1.023 3 N HN 0.686 nan 8.380 nan 0.000 0.424 4 Q N -0.208 119.667 119.800 0.125 0.000 2.084 4 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 4 Q C 1.986 178.080 176.000 0.158 0.000 0.978 4 Q CA 1.246 57.124 55.803 0.126 0.000 0.844 4 Q CB -0.098 28.713 28.738 0.122 0.000 0.898 4 Q HN 0.486 nan 8.270 nan 0.000 0.426 5 H N 0.286 119.411 119.070 0.090 0.000 2.352 5 H HA -0.115 4.442 4.556 0.001 0.000 0.299 5 H C 1.765 177.146 175.328 0.087 0.000 1.097 5 H CA 1.757 57.857 56.048 0.088 0.000 1.311 5 H CB -0.132 29.674 29.762 0.072 0.000 1.377 5 H HN 0.159 nan 8.280 nan 0.000 0.504 6 L N -1.061 120.195 121.223 0.055 0.000 2.072 6 L HA -0.169 4.172 4.340 0.002 0.000 0.205 6 L C 2.963 179.897 176.870 0.106 0.000 1.079 6 L CA 1.007 55.874 54.840 0.046 0.000 0.752 6 L CB -0.737 41.395 42.059 0.122 0.000 0.906 6 L HN 0.478 nan 8.230 nan 0.000 0.436 7 C N 0.814 120.164 119.300 0.083 0.000 2.413 7 C HA -0.150 4.311 4.460 0.002 0.000 0.276 7 C C 2.906 177.939 174.990 0.073 0.000 1.236 7 C CA 1.173 60.241 59.018 0.082 0.000 1.735 7 C CB -1.235 26.540 27.740 0.059 0.000 2.031 7 C HN 0.645 nan 8.230 nan 0.000 0.474 8 G N -0.780 108.040 108.800 0.033 0.000 2.422 8 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 8 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 8 G C 1.918 176.694 174.900 -0.206 0.000 1.146 8 G CA 1.237 46.333 45.100 -0.007 0.000 0.769 8 G HN 0.626 nan 8.290 nan 0.000 0.547 9 S N -0.174 115.391 115.700 -0.224 0.000 2.370 9 S HA -0.178 4.293 4.470 0.002 0.000 0.226 9 S C 2.154 176.586 174.600 -0.279 0.000 1.033 9 S CA 1.525 59.555 58.200 -0.284 0.000 1.011 9 S CB -0.499 62.518 63.200 -0.306 0.000 0.852 9 S HN 0.604 nan 8.310 nan 0.000 0.457 10 H N 0.501 119.498 119.070 -0.123 0.000 2.428 10 H HA 0.081 4.638 4.556 0.002 0.000 0.296 10 H C 2.197 177.465 175.328 -0.099 0.000 1.062 10 H CA 1.331 57.325 56.048 -0.090 0.000 1.350 10 H CB -0.218 29.509 29.762 -0.058 0.000 1.403 10 H HN 0.375 nan 8.280 nan 0.000 0.533 11 L N 0.792 122.014 121.223 -0.002 0.000 2.017 11 L HA -0.158 4.183 4.340 0.002 0.000 0.208 11 L C 2.864 179.637 176.870 -0.162 0.000 1.073 11 L CA 1.137 55.954 54.840 -0.037 0.000 0.745 11 L CB -0.399 41.694 42.059 0.056 0.000 0.894 11 L HN 0.159 nan 8.230 nan 0.000 0.432 12 V N -2.441 117.306 119.914 -0.279 0.000 2.407 12 V HA -0.258 3.863 4.120 0.002 0.000 0.248 12 V C 2.245 178.221 176.094 -0.196 0.000 1.055 12 V CA 1.996 64.118 62.300 -0.296 0.000 1.049 12 V CB -0.787 30.878 31.823 -0.263 0.000 0.662 12 V HN 0.606 nan 8.190 nan 0.000 0.455 13 E N 1.449 121.564 120.200 -0.143 0.000 2.077 13 E HA -0.188 4.164 4.350 0.002 0.000 0.193 13 E C 2.150 178.735 176.600 -0.025 0.000 0.989 13 E CA 1.569 57.928 56.400 -0.068 0.000 0.800 13 E CB -0.325 29.311 29.700 -0.107 0.000 0.746 13 E HN 0.687 nan 8.360 nan 0.000 0.452 14 A N 1.226 124.007 122.820 -0.065 0.000 1.930 14 A HA -0.082 4.239 4.320 0.002 0.000 0.217 14 A C 2.254 179.756 177.584 -0.135 0.000 1.175 14 A CA 0.924 52.924 52.037 -0.061 0.000 0.627 14 A CB -0.576 18.400 19.000 -0.039 0.000 0.815 14 A HN 0.307 nan 8.150 nan 0.000 0.443 15 L N -2.082 118.966 121.223 -0.292 0.000 2.046 15 L HA -0.213 4.128 4.340 0.002 0.000 0.208 15 L C 2.576 179.164 176.870 -0.470 0.000 1.077 15 L CA 1.818 56.328 54.840 -0.551 0.000 0.747 15 L CB -0.663 40.688 42.059 -1.181 0.000 0.896 15 L HN 0.585 nan 8.230 nan 0.000 0.432 16 Y N 0.417 120.469 120.300 -0.414 0.000 2.224 16 Y HA -0.288 4.263 4.550 0.002 0.000 0.289 16 Y C 2.319 178.214 175.900 -0.009 0.000 1.146 16 Y CA 1.669 59.764 58.100 -0.007 0.000 1.182 16 Y CB -0.051 38.455 38.460 0.077 0.000 0.983 16 Y HN 0.073 nan 8.280 nan 0.000 0.524 17 L N -0.868 120.349 121.223 -0.009 0.000 2.023 17 L HA -0.072 4.270 4.340 0.002 0.000 0.205 17 L C 2.379 179.189 176.870 -0.101 0.000 1.073 17 L CA 1.750 56.554 54.840 -0.059 0.000 0.745 17 L CB -1.076 40.990 42.059 0.011 0.000 0.900 17 L HN 0.157 nan 8.230 nan 0.000 0.435 18 V N -1.193 118.669 119.914 -0.087 0.000 2.719 18 V HA -0.223 3.898 4.120 0.002 0.000 0.252 18 V C 2.245 178.303 176.094 -0.059 0.000 1.065 18 V CA 1.736 63.996 62.300 -0.066 0.000 1.086 18 V CB -0.003 31.788 31.823 -0.053 0.000 0.700 18 V HN 0.729 nan 8.190 nan 0.000 0.467 19 C N 0.169 119.432 119.300 -0.063 0.000 2.495 19 C HA 0.387 4.848 4.460 0.002 0.000 0.275 19 C C 2.093 177.069 174.990 -0.024 0.000 1.392 19 C CA 0.068 59.087 59.018 0.001 0.000 1.766 19 C CB -1.313 26.496 27.740 0.116 0.000 1.933 19 C HN 0.811 nan 8.230 nan 0.000 0.519 20 G N 1.092 109.825 108.800 -0.113 0.000 2.685 20 G HA2 -0.449 3.512 3.960 0.002 0.000 0.329 20 G HA3 -0.449 3.512 3.960 0.002 0.000 0.329 20 G C 0.892 175.732 174.900 -0.099 0.000 1.271 20 G CA 0.979 45.985 45.100 -0.157 0.000 1.003 20 G HN 0.504 nan 8.290 nan 0.000 0.549 21 E N 0.661 120.826 120.200 -0.058 0.000 2.418 21 E HA 0.029 4.380 4.350 0.002 0.000 0.197 21 E C 2.610 179.206 176.600 -0.008 0.000 1.026 21 E CA 0.665 57.044 56.400 -0.034 0.000 0.862 21 E CB -0.033 29.653 29.700 -0.024 0.000 0.799 21 E HN 0.545 nan 8.360 nan 0.000 0.518 22 R N -0.077 120.430 120.500 0.012 0.000 2.236 22 R HA 0.103 4.444 4.340 0.002 0.000 0.208 22 R C 1.264 177.598 176.300 0.057 0.000 1.036 22 R CA 0.343 56.465 56.100 0.038 0.000 1.001 22 R CB -0.022 30.310 30.300 0.054 0.000 0.896 22 R HN 0.198 nan 8.270 nan 0.000 0.464 23 G N 1.333 110.180 108.800 0.078 0.000 2.641 23 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 23 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 23 G C -0.250 174.801 174.900 0.252 0.000 1.315 23 G CA 0.193 45.347 45.100 0.090 0.000 0.907 23 G HN 0.399 nan 8.290 nan 0.000 0.572 24 F N -4.067 115.893 119.950 0.016 0.000 2.769 24 F HA 0.702 5.230 4.527 0.001 0.000 0.313 24 F C -1.146 174.685 175.800 0.052 0.000 1.146 24 F CA -2.075 55.979 58.000 0.090 0.000 0.934 24 F CB 0.506 39.575 39.000 0.115 0.000 1.283 24 F HN 0.558 nan 8.300 nan 0.000 0.443 25 F N 2.220 122.293 119.950 0.205 0.000 2.421 25 F HA 0.492 5.020 4.527 0.002 0.000 0.337 25 F C -0.756 175.261 175.800 0.362 0.000 1.105 25 F CA -0.722 57.363 58.000 0.142 0.000 1.049 25 F CB 1.452 40.502 39.000 0.085 0.000 1.139 25 F HN 0.609 nan 8.300 nan 0.000 0.479 26 Y N 2.649 123.169 120.300 0.367 0.000 2.334 26 Y HA 0.425 4.976 4.550 0.002 0.000 0.336 26 Y C -0.217 175.824 175.900 0.235 0.000 0.960 26 Y CA -1.008 57.292 58.100 0.334 0.000 1.164 26 Y CB 1.177 39.843 38.460 0.344 0.000 1.155 26 Y HN 0.572 nan 8.280 nan 0.000 0.478 27 T N 5.684 120.068 114.554 -0.282 0.000 3.317 27 T HA 0.364 4.716 4.350 0.002 0.000 0.361 27 T C -2.829 171.665 174.700 -0.343 0.000 1.499 27 T CA -1.706 60.272 62.100 -0.203 0.000 1.529 27 T CB 0.216 69.054 68.868 -0.050 0.000 0.997 27 T HN 0.495 nan 8.240 nan 0.000 0.624 28 P HA 0.302 nan 4.420 nan 0.000 0.264 28 P C 0.645 177.874 177.300 -0.118 0.000 1.183 28 P CA 0.367 63.291 63.100 -0.294 0.000 0.763 28 P CB 0.134 31.758 31.700 -0.127 0.000 0.807 29 K N 0.000 120.354 120.400 -0.077 0.000 0.000 29 K HA 0.000 4.321 4.320 0.002 0.000 0.000 29 K CA 0.000 56.261 56.287 -0.044 0.000 0.000 29 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000