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_B 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 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.016 39.000 0.026 0.000 1.145 2 V N 2.489 121.810 119.914 -0.988 0.000 3.023 2 V HA 0.205 4.325 4.120 -0.000 0.000 0.384 2 V C 0.928 176.728 176.094 -0.489 0.000 1.289 2 V CA 0.501 62.499 62.300 -0.503 0.000 1.383 2 V CB -0.879 30.726 31.823 -0.362 0.000 1.388 2 V HN 0.781 nan 8.190 nan 0.000 0.551 3 N N 0.399 118.835 118.700 -0.440 0.000 2.244 3 N HA -0.184 4.555 4.740 -0.000 0.000 0.183 3 N C 1.575 177.075 175.510 -0.017 0.000 1.016 3 N CA 1.424 54.384 53.050 -0.150 0.000 0.866 3 N CB -0.422 38.161 38.487 0.160 0.000 0.980 3 N HN 0.613 nan 8.380 nan 0.000 0.430 4 Q N -0.664 119.140 119.800 0.006 0.000 2.084 4 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 4 Q C 1.713 177.756 176.000 0.072 0.000 0.978 4 Q CA 1.635 57.469 55.803 0.050 0.000 0.844 4 Q CB -0.278 28.494 28.738 0.057 0.000 0.898 4 Q HN 0.638 nan 8.270 nan 0.000 0.426 5 H N 0.558 119.608 119.070 -0.033 0.000 2.353 5 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 5 H C 1.823 177.143 175.328 -0.012 0.000 1.090 5 H CA 1.550 57.584 56.048 -0.022 0.000 1.327 5 H CB -0.119 29.607 29.762 -0.061 0.000 1.383 5 H HN 0.114 nan 8.280 nan 0.000 0.508 6 L N -1.008 120.180 121.223 -0.057 0.000 2.056 6 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 6 L C 2.942 179.857 176.870 0.075 0.000 1.078 6 L CA 1.025 55.845 54.840 -0.033 0.000 0.749 6 L CB -0.713 41.370 42.059 0.040 0.000 0.901 6 L HN 0.470 nan 8.230 nan 0.000 0.433 7 C N 0.785 120.126 119.300 0.068 0.000 2.413 7 C HA -0.112 4.348 4.460 -0.000 0.000 0.276 7 C C 2.923 177.953 174.990 0.067 0.000 1.248 7 C CA 0.998 60.070 59.018 0.090 0.000 1.742 7 C CB -1.256 26.521 27.740 0.062 0.000 2.017 7 C HN 0.645 nan 8.230 nan 0.000 0.481 8 G N -0.582 108.227 108.800 0.015 0.000 2.442 8 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 8 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 8 G C 1.940 176.742 174.900 -0.165 0.000 1.141 8 G CA 1.313 46.405 45.100 -0.013 0.000 0.763 8 G HN 0.617 nan 8.290 nan 0.000 0.554 9 S N -0.397 115.173 115.700 -0.218 0.000 2.368 9 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 9 S C 2.168 176.609 174.600 -0.265 0.000 1.030 9 S CA 1.413 59.439 58.200 -0.290 0.000 0.999 9 S CB -0.465 62.526 63.200 -0.349 0.000 0.844 9 S HN 0.586 nan 8.310 nan 0.000 0.459 10 H N 0.532 119.535 119.070 -0.113 0.000 2.395 10 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 10 H C 2.263 177.540 175.328 -0.085 0.000 1.070 10 H CA 1.234 57.235 56.048 -0.078 0.000 1.356 10 H CB -0.388 29.346 29.762 -0.047 0.000 1.401 10 H HN 0.340 nan 8.280 nan 0.000 0.524 11 L N 1.208 122.447 121.223 0.026 0.000 2.012 11 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 11 L C 2.758 179.547 176.870 -0.135 0.000 1.073 11 L CA 1.466 56.291 54.840 -0.024 0.000 0.748 11 L CB -0.247 41.827 42.059 0.025 0.000 0.891 11 L HN 0.170 nan 8.230 nan 0.000 0.431 12 V N -3.103 116.673 119.914 -0.231 0.000 2.515 12 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 12 V C 2.324 178.327 176.094 -0.151 0.000 1.058 12 V CA 1.821 63.960 62.300 -0.269 0.000 1.064 12 V CB -0.634 31.014 31.823 -0.292 0.000 0.675 12 V HN 0.386 nan 8.190 nan 0.000 0.461 13 E N 1.706 121.845 120.200 -0.103 0.000 2.051 13 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 13 E C 2.159 178.765 176.600 0.010 0.000 0.991 13 E CA 2.100 58.486 56.400 -0.023 0.000 0.799 13 E CB -0.796 28.875 29.700 -0.050 0.000 0.748 13 E HN 0.686 nan 8.360 nan 0.000 0.449 14 A N 0.510 123.307 122.820 -0.039 0.000 1.877 14 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 14 A C 2.389 179.898 177.584 -0.125 0.000 1.186 14 A CA 1.435 53.444 52.037 -0.047 0.000 0.620 14 A CB -0.823 18.157 19.000 -0.033 0.000 0.822 14 A HN 0.340 nan 8.150 nan 0.000 0.443 15 L N -1.973 119.091 121.223 -0.264 0.000 2.042 15 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 15 L C 2.614 179.188 176.870 -0.494 0.000 1.076 15 L CA 2.072 56.605 54.840 -0.510 0.000 0.749 15 L CB -0.698 40.754 42.059 -1.011 0.000 0.893 15 L HN 0.621 nan 8.230 nan 0.000 0.432 16 Y N 0.691 120.721 120.300 -0.450 0.000 2.128 16 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 16 Y C 2.348 178.243 175.900 -0.009 0.000 1.154 16 Y CA 1.668 59.752 58.100 -0.027 0.000 1.149 16 Y CB -0.285 38.230 38.460 0.091 0.000 0.976 16 Y HN 0.007 nan 8.280 nan 0.000 0.505 17 L N -1.353 119.819 121.223 -0.084 0.000 2.093 17 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 17 L C 2.332 179.114 176.870 -0.147 0.000 1.085 17 L CA 1.022 55.782 54.840 -0.133 0.000 0.755 17 L CB -0.660 41.394 42.059 -0.008 0.000 0.904 17 L HN 0.120 nan 8.230 nan 0.000 0.435 18 V N -1.158 118.683 119.914 -0.123 0.000 2.379 18 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 18 V C 2.430 178.470 176.094 -0.090 0.000 1.044 18 V CA 1.689 63.933 62.300 -0.093 0.000 1.036 18 V CB -0.317 31.457 31.823 -0.081 0.000 0.664 18 V HN 0.549 nan 8.190 nan 0.000 0.453 19 C N -0.363 118.877 119.300 -0.099 0.000 2.464 19 C HA 0.370 4.830 4.460 -0.000 0.000 0.278 19 C C 1.988 176.946 174.990 -0.052 0.000 1.375 19 C CA 0.133 59.137 59.018 -0.023 0.000 1.761 19 C CB -1.358 26.445 27.740 0.105 0.000 1.944 19 C HN 0.826 nan 8.230 nan 0.000 0.509 20 G N 1.862 110.565 108.800 -0.160 0.000 2.596 20 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.295 20 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.295 20 G C 0.747 175.583 174.900 -0.106 0.000 1.240 20 G CA 0.695 45.691 45.100 -0.172 0.000 0.985 20 G HN 0.632 nan 8.290 nan 0.000 0.555 21 E N 0.687 120.852 120.200 -0.058 0.000 2.418 21 E HA 0.034 4.384 4.350 -0.000 0.000 0.197 21 E C 2.294 178.889 176.600 -0.008 0.000 1.026 21 E CA 0.916 57.300 56.400 -0.027 0.000 0.862 21 E CB -0.101 29.588 29.700 -0.019 0.000 0.799 21 E HN 0.602 nan 8.360 nan 0.000 0.518 22 R N 1.107 121.609 120.500 0.003 0.000 2.092 22 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 22 R C 1.250 177.573 176.300 0.038 0.000 1.119 22 R CA 0.751 56.867 56.100 0.026 0.000 0.970 22 R CB -0.502 29.823 30.300 0.043 0.000 0.864 22 R HN 0.302 nan 8.270 nan 0.000 0.440 23 G N 0.543 109.385 108.800 0.069 0.000 2.698 23 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.233 23 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.233 23 G C -0.365 174.670 174.900 0.226 0.000 1.352 23 G CA -0.033 45.116 45.100 0.081 0.000 0.879 23 G HN 0.398 nan 8.290 nan 0.000 0.567 24 F N -3.718 116.220 119.950 -0.019 0.000 2.744 24 F HA 0.735 5.262 4.527 0.000 0.000 0.311 24 F C -1.192 174.600 175.800 -0.014 0.000 1.144 24 F CA -2.139 55.885 58.000 0.041 0.000 0.938 24 F CB 0.603 39.660 39.000 0.096 0.000 1.292 24 F HN 0.566 nan 8.300 nan 0.000 0.444 25 F N 2.412 122.480 119.950 0.198 0.000 2.404 25 F HA 0.496 5.023 4.527 -0.000 0.000 0.339 25 F C -0.775 175.242 175.800 0.361 0.000 1.105 25 F CA -0.634 57.450 58.000 0.140 0.000 1.087 25 F CB 1.412 40.466 39.000 0.090 0.000 1.143 25 F HN 0.597 nan 8.300 nan 0.000 0.491 26 Y N 2.564 123.083 120.300 0.365 0.000 2.328 26 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 26 Y C -0.781 175.254 175.900 0.224 0.000 0.960 26 Y CA -0.784 57.513 58.100 0.329 0.000 1.134 26 Y CB 1.191 39.863 38.460 0.354 0.000 1.166 26 Y HN 0.538 nan 8.280 nan 0.000 0.464 27 T N 8.104 122.438 114.554 -0.368 0.000 2.809 27 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 27 T C -1.964 172.392 174.700 -0.573 0.000 0.992 27 T CA -1.291 60.608 62.100 -0.335 0.000 0.957 27 T CB 1.531 70.315 68.868 -0.141 0.000 0.942 27 T HN 0.482 nan 8.240 nan 0.000 0.439 28 P HA 0.128 nan 4.420 nan 0.000 0.225 28 P C 0.823 178.040 177.300 -0.137 0.000 1.156 28 P CA 0.774 63.709 63.100 -0.276 0.000 0.787 28 P CB 0.056 31.724 31.700 -0.053 0.000 0.802 29 K N 0.000 120.333 120.400 -0.112 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.247 56.287 -0.066 0.000 0.000 29 K CB 0.000 nan 32.500 nan 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000