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_j 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 0.000 175.850 175.800 0.083 0.000 0.967 1 F CA 0.000 58.035 58.000 0.058 0.000 1.383 1 F CB 0.000 39.039 39.000 0.065 0.000 1.145 2 V N 2.615 122.709 119.914 0.301 0.000 2.233 2 V HA -0.441 3.677 4.120 -0.003 0.000 0.252 2 V C 2.144 178.325 176.094 0.145 0.000 1.063 2 V CA 2.896 65.323 62.300 0.211 0.000 1.032 2 V CB -0.636 31.269 31.823 0.136 0.000 0.645 2 V HN 0.849 nan 8.190 nan 0.000 0.446 3 N N 0.544 119.220 118.700 -0.041 0.000 2.205 3 N HA -0.265 4.474 4.740 -0.003 0.000 0.186 3 N C 1.762 177.140 175.510 -0.220 0.000 1.015 3 N CA 2.099 54.994 53.050 -0.258 0.000 0.862 3 N CB -0.566 37.627 38.487 -0.491 0.000 0.986 3 N HN 0.687 nan 8.380 nan 0.000 0.429 4 Q N -0.601 119.138 119.800 -0.101 0.000 2.050 4 Q HA -0.266 4.072 4.340 -0.003 0.000 0.202 4 Q C 2.011 178.110 176.000 0.165 0.000 0.980 4 Q CA 1.646 57.529 55.803 0.133 0.000 0.840 4 Q CB -0.322 28.656 28.738 0.400 0.000 0.898 4 Q HN 0.711 nan 8.270 nan 0.000 0.424 5 H N -0.043 119.099 119.070 0.120 0.000 2.387 5 H HA -0.086 4.467 4.556 -0.004 0.000 0.299 5 H C 1.756 177.129 175.328 0.074 0.000 1.090 5 H CA 1.896 58.006 56.048 0.103 0.000 1.332 5 H CB -0.117 29.702 29.762 0.095 0.000 1.386 5 H HN 0.269 nan 8.280 nan 0.000 0.516 6 L N -0.895 120.357 121.223 0.049 0.000 2.093 6 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 6 L C 2.932 179.840 176.870 0.064 0.000 1.085 6 L CA 1.050 55.903 54.840 0.021 0.000 0.755 6 L CB -0.704 41.392 42.059 0.063 0.000 0.904 6 L HN 0.495 nan 8.230 nan 0.000 0.435 7 C N 0.650 119.969 119.300 0.032 0.000 2.429 7 C HA -0.090 4.368 4.460 -0.003 0.000 0.277 7 C C 2.889 177.913 174.990 0.056 0.000 1.262 7 C CA 1.016 60.061 59.018 0.044 0.000 1.733 7 C CB -1.214 26.531 27.740 0.009 0.000 2.010 7 C HN 0.629 nan 8.230 nan 0.000 0.483 8 G N -0.596 108.217 108.800 0.021 0.000 2.432 8 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.219 8 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.219 8 G C 1.911 176.699 174.900 -0.187 0.000 1.135 8 G CA 1.218 46.318 45.100 0.001 0.000 0.767 8 G HN 0.634 nan 8.290 nan 0.000 0.550 9 S N -0.080 115.492 115.700 -0.214 0.000 2.368 9 S HA -0.160 4.308 4.470 -0.003 0.000 0.225 9 S C 2.131 176.556 174.600 -0.293 0.000 1.030 9 S CA 1.457 59.484 58.200 -0.288 0.000 0.999 9 S CB -0.506 62.505 63.200 -0.314 0.000 0.844 9 S HN 0.605 nan 8.310 nan 0.000 0.459 10 H N 0.698 119.689 119.070 -0.131 0.000 2.428 10 H HA 0.100 4.654 4.556 -0.004 0.000 0.296 10 H C 2.227 177.491 175.328 -0.107 0.000 1.062 10 H CA 1.310 57.298 56.048 -0.100 0.000 1.350 10 H CB -0.268 29.451 29.762 -0.073 0.000 1.403 10 H HN 0.371 nan 8.280 nan 0.000 0.533 11 L N 0.866 122.088 121.223 -0.001 0.000 1.989 11 L HA -0.187 4.151 4.340 -0.003 0.000 0.211 11 L C 2.897 179.664 176.870 -0.172 0.000 1.071 11 L CA 1.503 56.316 54.840 -0.045 0.000 0.749 11 L CB -0.528 41.558 42.059 0.044 0.000 0.890 11 L HN 0.185 nan 8.230 nan 0.000 0.431 12 V N -2.459 117.285 119.914 -0.285 0.000 2.515 12 V HA -0.246 3.872 4.120 -0.003 0.000 0.250 12 V C 2.245 178.210 176.094 -0.215 0.000 1.058 12 V CA 1.962 64.064 62.300 -0.331 0.000 1.064 12 V CB -0.703 30.955 31.823 -0.275 0.000 0.675 12 V HN 0.608 nan 8.190 nan 0.000 0.461 13 E N 1.386 121.499 120.200 -0.145 0.000 2.077 13 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 13 E C 2.171 178.760 176.600 -0.018 0.000 0.989 13 E CA 1.639 58.003 56.400 -0.061 0.000 0.800 13 E CB -0.372 29.270 29.700 -0.097 0.000 0.746 13 E HN 0.690 nan 8.360 nan 0.000 0.452 14 A N 1.192 123.974 122.820 -0.064 0.000 1.930 14 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 14 A C 2.259 179.765 177.584 -0.129 0.000 1.175 14 A CA 1.001 53.001 52.037 -0.060 0.000 0.627 14 A CB -0.574 18.400 19.000 -0.045 0.000 0.815 14 A HN 0.318 nan 8.150 nan 0.000 0.443 15 L N -2.151 118.903 121.223 -0.283 0.000 2.056 15 L HA -0.188 4.150 4.340 -0.003 0.000 0.207 15 L C 2.571 179.184 176.870 -0.428 0.000 1.078 15 L CA 1.721 56.257 54.840 -0.507 0.000 0.749 15 L CB -0.672 40.704 42.059 -1.138 0.000 0.901 15 L HN 0.576 nan 8.230 nan 0.000 0.433 16 Y N 0.578 120.638 120.300 -0.401 0.000 2.151 16 Y HA -0.319 4.229 4.550 -0.004 0.000 0.284 16 Y C 2.341 178.248 175.900 0.011 0.000 1.166 16 Y CA 1.834 59.947 58.100 0.022 0.000 1.163 16 Y CB -0.147 38.363 38.460 0.085 0.000 0.974 16 Y HN 0.068 nan 8.280 nan 0.000 0.511 17 L N -0.878 120.315 121.223 -0.050 0.000 2.044 17 L HA -0.063 4.275 4.340 -0.003 0.000 0.205 17 L C 2.400 179.199 176.870 -0.119 0.000 1.075 17 L CA 1.683 56.469 54.840 -0.091 0.000 0.747 17 L CB -0.997 41.062 42.059 -0.001 0.000 0.903 17 L HN 0.190 nan 8.230 nan 0.000 0.435 18 V N -1.395 118.462 119.914 -0.095 0.000 2.649 18 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 18 V C 2.198 178.256 176.094 -0.060 0.000 1.054 18 V CA 1.634 63.892 62.300 -0.069 0.000 1.073 18 V CB 0.079 31.869 31.823 -0.054 0.000 0.699 18 V HN 0.698 nan 8.190 nan 0.000 0.463 19 C N 0.294 119.559 119.300 -0.058 0.000 2.495 19 C HA 0.440 4.898 4.460 -0.003 0.000 0.275 19 C C 1.935 176.908 174.990 -0.028 0.000 1.392 19 C CA 0.035 59.057 59.018 0.007 0.000 1.766 19 C CB -1.377 26.445 27.740 0.136 0.000 1.933 19 C HN 0.818 nan 8.230 nan 0.000 0.519 20 G N 2.147 110.874 108.800 -0.123 0.000 2.614 20 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.303 20 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.303 20 G C 0.854 175.691 174.900 -0.106 0.000 1.270 20 G CA 0.812 45.817 45.100 -0.159 0.000 0.988 20 G HN 0.657 nan 8.290 nan 0.000 0.551 21 E N 0.778 120.938 120.200 -0.067 0.000 2.478 21 E HA 0.020 4.368 4.350 -0.003 0.000 0.198 21 E C 2.270 178.858 176.600 -0.020 0.000 1.046 21 E CA 0.876 57.251 56.400 -0.041 0.000 0.870 21 E CB -0.111 29.571 29.700 -0.030 0.000 0.818 21 E HN 0.620 nan 8.360 nan 0.000 0.527 22 R N 0.996 121.493 120.500 -0.004 0.000 2.115 22 R HA 0.026 4.364 4.340 -0.003 0.000 0.230 22 R C 1.274 177.585 176.300 0.019 0.000 1.111 22 R CA 0.689 56.799 56.100 0.017 0.000 0.976 22 R CB -0.472 29.852 30.300 0.039 0.000 0.870 22 R HN 0.317 nan 8.270 nan 0.000 0.445 23 G N 0.495 109.320 108.800 0.041 0.000 2.697 23 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.240 23 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.240 23 G C -0.247 174.756 174.900 0.173 0.000 1.346 23 G CA 0.075 45.195 45.100 0.033 0.000 0.887 23 G HN 0.374 nan 8.290 nan 0.000 0.569 24 F N -4.057 115.882 119.950 -0.019 0.000 2.779 24 F HA 0.802 5.326 4.527 -0.004 0.000 0.316 24 F C -1.247 174.555 175.800 0.002 0.000 1.164 24 F CA -2.058 55.968 58.000 0.042 0.000 0.924 24 F CB 1.013 40.069 39.000 0.093 0.000 1.348 24 F HN 0.555 nan 8.300 nan 0.000 0.467 25 F N 1.909 122.041 119.950 0.302 0.000 2.449 25 F HA 0.438 4.965 4.527 -0.000 0.000 0.342 25 F C -1.115 174.906 175.800 0.368 0.000 1.127 25 F CA -1.000 57.120 58.000 0.200 0.000 0.975 25 F CB 1.446 40.510 39.000 0.106 0.000 1.146 25 F HN 0.546 nan 8.300 nan 0.000 0.444 26 Y N 3.419 123.989 120.300 0.450 0.000 2.385 26 Y HA 0.446 4.996 4.550 -0.000 0.000 0.341 26 Y C -0.427 175.629 175.900 0.259 0.000 0.965 26 Y CA -0.562 57.755 58.100 0.361 0.000 1.180 26 Y CB 0.924 39.604 38.460 0.367 0.000 1.139 26 Y HN 0.485 nan 8.280 nan 0.000 0.502 27 T N 8.762 123.130 114.554 -0.310 0.000 3.150 27 T HA 0.187 4.536 4.350 -0.003 0.000 0.383 27 T C -1.650 172.806 174.700 -0.407 0.000 1.313 27 T CA -0.961 60.984 62.100 -0.259 0.000 1.235 27 T CB 0.774 69.581 68.868 -0.102 0.000 1.088 27 T HN 0.550 nan 8.240 nan 0.000 0.556 28 P HA -0.017 nan 4.420 nan 0.000 0.229 28 P C 0.323 177.552 177.300 -0.118 0.000 1.150 28 P CA 1.003 63.908 63.100 -0.326 0.000 0.765 28 P CB 0.462 32.096 31.700 -0.110 0.000 0.783 29 K N 0.000 120.342 120.400 -0.097 0.000 0.000 29 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 29 K CA 0.000 56.255 56.287 -0.053 0.000 0.000 29 K CB 0.000 32.487 32.500 -0.022 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000