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_l DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.824 175.800 0.041 0.000 0.967 1 F CA 0.000 58.018 58.000 0.029 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 V N 4.956 124.357 119.914 -0.855 0.000 3.272 2 V HA 0.099 4.245 4.120 0.044 0.000 0.361 2 V C 0.961 176.945 176.094 -0.184 0.000 1.288 2 V CA 0.428 62.454 62.300 -0.456 0.000 1.315 2 V CB -1.254 30.282 31.823 -0.479 0.000 1.235 2 V HN 0.714 nan 8.190 nan 0.000 0.465 3 N N 0.973 119.708 118.700 0.058 0.000 2.060 3 N HA -0.254 4.512 4.740 0.044 0.000 0.195 3 N C 1.647 177.244 175.510 0.144 0.000 1.028 3 N CA 1.985 55.169 53.050 0.225 0.000 0.861 3 N CB -0.087 38.561 38.487 0.268 0.000 1.029 3 N HN 0.620 nan 8.380 nan 0.000 0.428 4 Q N -0.484 119.387 119.800 0.118 0.000 2.084 4 Q HA -0.125 4.241 4.340 0.044 0.000 0.202 4 Q C 1.969 178.051 176.000 0.137 0.000 0.978 4 Q CA 1.330 57.204 55.803 0.118 0.000 0.844 4 Q CB -0.439 28.362 28.738 0.105 0.000 0.898 4 Q HN 0.571 nan 8.270 nan 0.000 0.426 5 H N 0.174 119.265 119.070 0.034 0.000 2.353 5 H HA -0.042 4.537 4.556 0.039 0.000 0.300 5 H C 1.532 176.881 175.328 0.035 0.000 1.090 5 H CA 1.500 57.563 56.048 0.025 0.000 1.327 5 H CB -0.046 29.702 29.762 -0.023 0.000 1.383 5 H HN 0.161 nan 8.280 nan 0.000 0.508 6 L N -1.065 120.163 121.223 0.008 0.000 2.072 6 L HA -0.161 4.205 4.340 0.044 0.000 0.205 6 L C 2.944 179.883 176.870 0.117 0.000 1.079 6 L CA 1.060 55.910 54.840 0.018 0.000 0.752 6 L CB -0.745 41.397 42.059 0.139 0.000 0.906 6 L HN 0.465 nan 8.230 nan 0.000 0.436 7 C N 0.771 120.151 119.300 0.134 0.000 2.413 7 C HA -0.129 4.358 4.460 0.044 0.000 0.276 7 C C 2.888 177.942 174.990 0.107 0.000 1.248 7 C CA 1.055 60.160 59.018 0.145 0.000 1.742 7 C CB -1.269 26.535 27.740 0.106 0.000 2.017 7 C HN 0.643 nan 8.230 nan 0.000 0.481 8 G N -0.740 108.094 108.800 0.056 0.000 2.422 8 G HA2 -0.215 3.771 3.960 0.044 0.000 0.218 8 G HA3 -0.215 3.771 3.960 0.044 0.000 0.218 8 G C 1.923 176.737 174.900 -0.143 0.000 1.146 8 G CA 1.179 46.298 45.100 0.032 0.000 0.769 8 G HN 0.605 nan 8.290 nan 0.000 0.547 9 S N -0.284 115.297 115.700 -0.199 0.000 2.370 9 S HA -0.167 4.330 4.470 0.044 0.000 0.226 9 S C 2.161 176.600 174.600 -0.268 0.000 1.033 9 S CA 1.485 59.514 58.200 -0.285 0.000 1.011 9 S CB -0.444 62.541 63.200 -0.358 0.000 0.852 9 S HN 0.600 nan 8.310 nan 0.000 0.457 10 H N 0.616 119.627 119.070 -0.098 0.000 2.395 10 H HA 0.085 4.665 4.556 0.040 0.000 0.299 10 H C 2.265 177.548 175.328 -0.075 0.000 1.070 10 H CA 1.266 57.274 56.048 -0.067 0.000 1.356 10 H CB -0.410 29.330 29.762 -0.036 0.000 1.401 10 H HN 0.351 nan 8.280 nan 0.000 0.524 11 L N 0.967 122.213 121.223 0.039 0.000 2.013 11 L HA -0.192 4.174 4.340 0.044 0.000 0.212 11 L C 2.828 179.623 176.870 -0.126 0.000 1.073 11 L CA 1.650 56.481 54.840 -0.015 0.000 0.753 11 L CB -0.437 41.652 42.059 0.049 0.000 0.890 11 L HN 0.201 nan 8.230 nan 0.000 0.432 12 V N -3.347 116.430 119.914 -0.227 0.000 2.548 12 V HA -0.175 3.972 4.120 0.044 0.000 0.249 12 V C 2.292 178.310 176.094 -0.127 0.000 1.055 12 V CA 1.689 63.842 62.300 -0.245 0.000 1.065 12 V CB -0.515 31.146 31.823 -0.269 0.000 0.681 12 V HN 0.325 nan 8.190 nan 0.000 0.462 13 E N 1.605 121.751 120.200 -0.090 0.000 2.072 13 E HA -0.054 4.322 4.350 0.044 0.000 0.191 13 E C 2.150 178.756 176.600 0.010 0.000 0.985 13 E CA 1.883 58.275 56.400 -0.015 0.000 0.801 13 E CB -0.667 29.012 29.700 -0.035 0.000 0.750 13 E HN 0.692 nan 8.360 nan 0.000 0.452 14 A N 0.299 123.096 122.820 -0.038 0.000 1.898 14 A HA -0.095 4.252 4.320 0.044 0.000 0.216 14 A C 2.299 179.802 177.584 -0.135 0.000 1.181 14 A CA 1.165 53.172 52.037 -0.051 0.000 0.620 14 A CB -0.681 18.299 19.000 -0.033 0.000 0.819 14 A HN 0.319 nan 8.150 nan 0.000 0.442 15 L N -1.999 119.055 121.223 -0.281 0.000 2.012 15 L HA -0.239 4.128 4.340 0.044 0.000 0.210 15 L C 2.600 179.149 176.870 -0.534 0.000 1.073 15 L CA 2.023 56.516 54.840 -0.578 0.000 0.748 15 L CB -0.686 40.665 42.059 -1.180 0.000 0.891 15 L HN 0.594 nan 8.230 nan 0.000 0.431 16 Y N 0.479 120.522 120.300 -0.429 0.000 2.128 16 Y HA -0.318 4.258 4.550 0.044 0.000 0.284 16 Y C 2.374 178.260 175.900 -0.023 0.000 1.154 16 Y CA 1.798 59.883 58.100 -0.025 0.000 1.149 16 Y CB -0.257 38.254 38.460 0.084 0.000 0.976 16 Y HN 0.060 nan 8.280 nan 0.000 0.505 17 L N -0.700 120.485 121.223 -0.064 0.000 2.017 17 L HA -0.144 4.222 4.340 0.044 0.000 0.208 17 L C 2.217 179.003 176.870 -0.141 0.000 1.073 17 L CA 1.785 56.559 54.840 -0.110 0.000 0.745 17 L CB -0.965 41.081 42.059 -0.022 0.000 0.894 17 L HN 0.136 nan 8.230 nan 0.000 0.432 18 V N -1.440 118.399 119.914 -0.124 0.000 2.488 18 V HA -0.246 3.901 4.120 0.044 0.000 0.246 18 V C 2.416 178.457 176.094 -0.088 0.000 1.046 18 V CA 1.650 63.892 62.300 -0.096 0.000 1.053 18 V CB -0.276 31.495 31.823 -0.087 0.000 0.679 18 V HN 0.633 nan 8.190 nan 0.000 0.458 19 C N -0.405 118.836 119.300 -0.099 0.000 2.495 19 C HA 0.395 4.881 4.460 0.044 0.000 0.275 19 C C 2.101 177.070 174.990 -0.035 0.000 1.392 19 C CA 0.009 59.014 59.018 -0.021 0.000 1.766 19 C CB -1.164 26.630 27.740 0.089 0.000 1.933 19 C HN 0.773 nan 8.230 nan 0.000 0.519 20 G N 1.355 110.077 108.800 -0.130 0.000 2.660 20 G HA2 -0.430 3.557 3.960 0.044 0.000 0.321 20 G HA3 -0.430 3.557 3.960 0.044 0.000 0.321 20 G C 1.055 175.899 174.900 -0.093 0.000 1.246 20 G CA 1.625 46.627 45.100 -0.164 0.000 1.000 20 G HN 0.570 nan 8.290 nan 0.000 0.550 21 E N 0.178 120.347 120.200 -0.051 0.000 2.347 21 E HA 0.045 4.421 4.350 0.044 0.000 0.196 21 E C 2.429 179.030 176.600 0.002 0.000 1.008 21 E CA 1.754 58.141 56.400 -0.021 0.000 0.852 21 E CB -0.355 29.335 29.700 -0.017 0.000 0.783 21 E HN 0.730 nan 8.360 nan 0.000 0.505 22 R N -1.059 119.451 120.500 0.018 0.000 2.115 22 R HA 0.245 4.612 4.340 0.044 0.000 0.226 22 R C 1.586 177.918 176.300 0.053 0.000 1.100 22 R CA 0.560 56.684 56.100 0.039 0.000 0.980 22 R CB -0.265 30.067 30.300 0.054 0.000 0.875 22 R HN 0.567 nan 8.270 nan 0.000 0.445 23 G N 0.497 109.354 108.800 0.094 0.000 2.750 23 G HA2 -0.234 3.752 3.960 0.044 0.000 0.228 23 G HA3 -0.234 3.752 3.960 0.044 0.000 0.228 23 G C -0.441 174.606 174.900 0.244 0.000 1.367 23 G CA -0.113 45.042 45.100 0.092 0.000 0.871 23 G HN 0.377 nan 8.290 nan 0.000 0.560 24 F N -3.748 116.180 119.950 -0.038 0.000 2.746 24 F HA 0.702 5.254 4.527 0.042 0.000 0.311 24 F C -1.012 174.768 175.800 -0.034 0.000 1.135 24 F CA -2.134 55.885 58.000 0.032 0.000 0.954 24 F CB 0.397 39.454 39.000 0.096 0.000 1.276 24 F HN 0.570 nan 8.300 nan 0.000 0.440 25 F N 2.252 122.325 119.950 0.206 0.000 2.385 25 F HA 0.485 5.037 4.527 0.042 0.000 0.336 25 F C -0.621 175.393 175.800 0.357 0.000 1.100 25 F CA -0.540 57.549 58.000 0.148 0.000 1.116 25 F CB 1.261 40.317 39.000 0.093 0.000 1.166 25 F HN 0.604 nan 8.300 nan 0.000 0.511 26 Y N 2.267 122.776 120.300 0.348 0.000 2.338 26 Y HA 0.427 5.000 4.550 0.039 0.000 0.328 26 Y C -0.443 175.586 175.900 0.214 0.000 0.965 26 Y CA -1.084 57.202 58.100 0.311 0.000 1.208 26 Y CB 1.234 39.887 38.460 0.322 0.000 1.132 26 Y HN 0.580 nan 8.280 nan 0.000 0.469 27 T N 5.974 120.353 114.554 -0.292 0.000 3.150 27 T HA 0.477 4.853 4.350 0.044 0.000 0.383 27 T C -2.233 172.248 174.700 -0.366 0.000 1.313 27 T CA -1.226 60.746 62.100 -0.213 0.000 1.235 27 T CB 0.427 69.252 68.868 -0.072 0.000 1.088 27 T HN 0.531 nan 8.240 nan 0.000 0.556 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.904 63.100 -0.326 0.000 0.800 28 P CB 0.000 31.593 31.700 -0.178 0.000 0.726