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 2omh_1_D 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 0.000 175.839 175.800 0.065 0.000 0.967 1 F CA 0.000 58.023 58.000 0.038 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 V N 0.894 120.940 119.914 0.219 0.000 2.295 2 V HA -0.257 3.864 4.120 0.003 0.000 0.246 2 V C 2.101 178.302 176.094 0.179 0.000 1.049 2 V CA 2.399 64.810 62.300 0.184 0.000 1.024 2 V CB -0.543 31.352 31.823 0.120 0.000 0.648 2 V HN 0.290 nan 8.190 nan 0.000 0.447 3 N N 0.241 119.009 118.700 0.114 0.000 2.094 3 N HA -0.224 4.518 4.740 0.003 0.000 0.191 3 N C 1.916 177.490 175.510 0.107 0.000 1.023 3 N CA 1.593 54.694 53.050 0.084 0.000 0.857 3 N CB -0.379 38.129 38.487 0.035 0.000 1.013 3 N HN 0.598 nan 8.380 nan 0.000 0.426 4 Q N -0.931 118.954 119.800 0.141 0.000 2.119 4 Q HA -0.154 4.188 4.340 0.003 0.000 0.201 4 Q C 1.761 177.877 176.000 0.192 0.000 0.972 4 Q CA 1.241 57.141 55.803 0.162 0.000 0.847 4 Q CB -0.179 28.685 28.738 0.209 0.000 0.903 4 Q HN 0.549 nan 8.270 nan 0.000 0.433 5 H N 0.706 119.853 119.070 0.129 0.000 2.353 5 H HA -0.087 4.469 4.556 0.001 0.000 0.300 5 H C 1.718 177.100 175.328 0.090 0.000 1.090 5 H CA 1.585 57.697 56.048 0.106 0.000 1.327 5 H CB -0.080 29.737 29.762 0.091 0.000 1.383 5 H HN 0.123 nan 8.280 nan 0.000 0.508 6 L N -1.028 120.232 121.223 0.062 0.000 2.056 6 L HA -0.179 4.163 4.340 0.003 0.000 0.207 6 L C 2.976 179.906 176.870 0.101 0.000 1.078 6 L CA 1.097 55.960 54.840 0.038 0.000 0.749 6 L CB -0.831 41.290 42.059 0.102 0.000 0.901 6 L HN 0.464 nan 8.230 nan 0.000 0.433 7 C N 0.903 120.254 119.300 0.085 0.000 2.413 7 C HA -0.132 4.330 4.460 0.003 0.000 0.276 7 C C 2.937 177.976 174.990 0.082 0.000 1.236 7 C CA 1.060 60.127 59.018 0.082 0.000 1.735 7 C CB -1.287 26.487 27.740 0.057 0.000 2.031 7 C HN 0.648 nan 8.230 nan 0.000 0.474 8 G N -0.606 108.223 108.800 0.048 0.000 2.442 8 G HA2 -0.272 3.690 3.960 0.003 0.000 0.219 8 G HA3 -0.272 3.690 3.960 0.003 0.000 0.219 8 G C 1.933 176.742 174.900 -0.151 0.000 1.141 8 G CA 1.334 46.444 45.100 0.017 0.000 0.763 8 G HN 0.634 nan 8.290 nan 0.000 0.554 9 S N -0.272 115.318 115.700 -0.184 0.000 2.370 9 S HA -0.166 4.305 4.470 0.003 0.000 0.226 9 S C 2.155 176.614 174.600 -0.235 0.000 1.033 9 S CA 1.521 59.567 58.200 -0.257 0.000 1.011 9 S CB -0.515 62.511 63.200 -0.291 0.000 0.852 9 S HN 0.606 nan 8.310 nan 0.000 0.457 10 H N 0.630 119.628 119.070 -0.121 0.000 2.389 10 H HA 0.047 4.604 4.556 0.001 0.000 0.299 10 H C 2.228 177.496 175.328 -0.099 0.000 1.081 10 H CA 1.468 57.463 56.048 -0.089 0.000 1.345 10 H CB -0.287 29.440 29.762 -0.058 0.000 1.393 10 H HN 0.370 nan 8.280 nan 0.000 0.520 11 L N 0.822 122.054 121.223 0.015 0.000 2.017 11 L HA -0.169 4.173 4.340 0.003 0.000 0.208 11 L C 2.871 179.639 176.870 -0.170 0.000 1.073 11 L CA 1.224 56.041 54.840 -0.038 0.000 0.745 11 L CB -0.402 41.679 42.059 0.036 0.000 0.894 11 L HN 0.173 nan 8.230 nan 0.000 0.432 12 V N -2.845 116.905 119.914 -0.274 0.000 2.427 12 V HA -0.209 3.913 4.120 0.003 0.000 0.248 12 V C 2.326 178.270 176.094 -0.250 0.000 1.051 12 V CA 1.858 63.941 62.300 -0.362 0.000 1.048 12 V CB -0.625 30.989 31.823 -0.349 0.000 0.666 12 V HN 0.377 nan 8.190 nan 0.000 0.456 13 E N 1.693 121.800 120.200 -0.155 0.000 2.106 13 E HA -0.061 4.290 4.350 0.003 0.000 0.192 13 E C 2.115 178.704 176.600 -0.017 0.000 0.984 13 E CA 1.861 58.224 56.400 -0.060 0.000 0.806 13 E CB -0.674 28.974 29.700 -0.086 0.000 0.750 13 E HN 0.677 nan 8.360 nan 0.000 0.458 14 A N 0.449 123.229 122.820 -0.066 0.000 1.898 14 A HA -0.103 4.219 4.320 0.003 0.000 0.216 14 A C 2.313 179.825 177.584 -0.120 0.000 1.181 14 A CA 1.344 53.348 52.037 -0.055 0.000 0.620 14 A CB -0.724 18.252 19.000 -0.039 0.000 0.819 14 A HN 0.337 nan 8.150 nan 0.000 0.442 15 L N -2.040 119.014 121.223 -0.282 0.000 2.046 15 L HA -0.206 4.136 4.340 0.003 0.000 0.208 15 L C 2.582 179.236 176.870 -0.361 0.000 1.077 15 L CA 1.764 56.319 54.840 -0.476 0.000 0.747 15 L CB -0.688 40.736 42.059 -1.059 0.000 0.896 15 L HN 0.589 nan 8.230 nan 0.000 0.432 16 Y N 0.861 120.940 120.300 -0.369 0.000 2.114 16 Y HA -0.286 4.265 4.550 0.003 0.000 0.282 16 Y C 2.295 178.222 175.900 0.044 0.000 1.165 16 Y CA 1.707 59.844 58.100 0.062 0.000 1.148 16 Y CB -0.229 38.295 38.460 0.108 0.000 0.972 16 Y HN 0.009 nan 8.280 nan 0.000 0.504 17 L N -1.605 119.591 121.223 -0.044 0.000 2.072 17 L HA -0.154 4.187 4.340 0.003 0.000 0.205 17 L C 2.348 179.158 176.870 -0.101 0.000 1.079 17 L CA 0.851 55.627 54.840 -0.107 0.000 0.752 17 L CB -0.697 41.363 42.059 0.001 0.000 0.906 17 L HN 0.074 nan 8.230 nan 0.000 0.436 18 V N -0.845 119.027 119.914 -0.070 0.000 2.358 18 V HA -0.284 3.837 4.120 0.003 0.000 0.246 18 V C 2.380 178.452 176.094 -0.037 0.000 1.047 18 V CA 1.762 64.033 62.300 -0.048 0.000 1.035 18 V CB -0.333 31.465 31.823 -0.041 0.000 0.658 18 V HN 0.559 nan 8.190 nan 0.000 0.452 19 C N -0.548 118.739 119.300 -0.022 0.000 2.495 19 C HA 0.409 4.871 4.460 0.003 0.000 0.275 19 C C 2.061 177.050 174.990 -0.001 0.000 1.392 19 C CA -0.066 58.974 59.018 0.037 0.000 1.766 19 C CB -1.224 26.616 27.740 0.167 0.000 1.933 19 C HN 0.800 nan 8.230 nan 0.000 0.519 20 G N 2.243 110.988 108.800 -0.091 0.000 2.672 20 G HA2 -0.423 3.539 3.960 0.003 0.000 0.324 20 G HA3 -0.423 3.539 3.960 0.003 0.000 0.324 20 G C 1.001 175.854 174.900 -0.078 0.000 1.286 20 G CA 0.997 46.012 45.100 -0.143 0.000 1.004 20 G HN 0.620 nan 8.290 nan 0.000 0.548 21 E N 0.671 120.842 120.200 -0.048 0.000 2.219 21 E HA -0.190 4.162 4.350 0.003 0.000 0.198 21 E C 2.370 178.971 176.600 0.002 0.000 0.998 21 E CA 1.536 57.924 56.400 -0.019 0.000 0.818 21 E CB -0.236 29.455 29.700 -0.015 0.000 0.741 21 E HN 0.670 nan 8.360 nan 0.000 0.477 22 R N 0.974 121.482 120.500 0.014 0.000 2.148 22 R HA 0.090 4.431 4.340 0.003 0.000 0.223 22 R C 1.345 177.673 176.300 0.047 0.000 1.088 22 R CA 0.525 56.641 56.100 0.028 0.000 0.985 22 R CB -0.383 29.940 30.300 0.038 0.000 0.880 22 R HN 0.320 nan 8.270 nan 0.000 0.451 23 G N 0.826 109.678 108.800 0.087 0.000 2.697 23 G HA2 -0.272 3.690 3.960 0.003 0.000 0.240 23 G HA3 -0.272 3.690 3.960 0.003 0.000 0.240 23 G C -0.275 174.775 174.900 0.251 0.000 1.346 23 G CA 0.039 45.214 45.100 0.125 0.000 0.887 23 G HN 0.368 nan 8.290 nan 0.000 0.569 24 F N -3.846 116.183 119.950 0.131 0.000 2.741 24 F HA 0.806 5.335 4.527 0.003 0.000 0.313 24 F C -1.305 174.674 175.800 0.299 0.000 1.153 24 F CA -1.976 56.131 58.000 0.178 0.000 0.931 24 F CB 1.208 40.310 39.000 0.170 0.000 1.335 24 F HN 0.713 nan 8.300 nan 0.000 0.460 25 F N 2.401 122.531 119.950 0.300 0.000 2.426 25 F HA 0.492 5.021 4.527 0.003 0.000 0.348 25 F C -1.506 174.524 175.800 0.382 0.000 1.124 25 F CA -1.909 56.209 58.000 0.196 0.000 1.008 25 F CB 1.244 40.311 39.000 0.111 0.000 1.139 25 F HN 0.536 nan 8.300 nan 0.000 0.452 26 Y N 4.545 124.907 120.300 0.103 0.000 2.417 26 Y HA 0.422 4.974 4.550 0.003 0.000 0.336 26 Y C -0.307 175.445 175.900 -0.247 0.000 0.961 26 Y CA -0.734 57.393 58.100 0.044 0.000 1.215 26 Y CB 0.896 39.478 38.460 0.203 0.000 1.120 26 Y HN 0.581 nan 8.280 nan 0.000 0.499 27 T N 5.694 119.863 114.554 -0.641 0.000 3.064 27 T HA 0.549 4.901 4.350 0.003 0.000 0.367 27 T C -2.298 172.098 174.700 -0.508 0.000 1.202 27 T CA -1.284 60.467 62.100 -0.581 0.000 1.133 27 T CB 0.648 69.168 68.868 -0.580 0.000 1.074 27 T HN 0.455 nan 8.240 nan 0.000 0.519 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.908 63.100 -0.319 0.000 0.800 28 P CB 0.000 31.560 31.700 -0.234 0.000 0.726