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 1ij2_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKTYHLE NEVARLKKLV G 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.708 121.308 119.600 0.001 0.000 2.175 2 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 2 M C 1.689 177.989 176.300 0.001 0.000 1.063 2 M CA 1.667 56.967 55.300 0.001 0.000 1.119 2 M CB 0.106 32.706 32.600 0.001 0.000 1.377 2 M HN -0.032 nan 8.290 nan 0.000 0.415 3 K N -0.207 120.193 120.400 0.001 0.000 2.097 3 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 3 K C 2.044 178.644 176.600 0.001 0.000 1.050 3 K CA 1.082 57.369 56.287 0.000 0.000 0.938 3 K CB -0.259 32.241 32.500 0.000 0.000 0.718 3 K HN 0.451 nan 8.250 nan 0.000 0.442 4 Q N 0.535 120.336 119.800 0.001 0.000 2.079 4 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 4 Q C 2.311 178.313 176.000 0.002 0.000 0.974 4 Q CA 0.924 56.728 55.803 0.002 0.000 0.840 4 Q CB -0.194 28.545 28.738 0.002 0.000 0.898 4 Q HN 0.304 nan 8.270 nan 0.000 0.430 5 L N 0.536 121.760 121.223 0.002 0.000 2.046 5 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 5 L C 2.498 179.370 176.870 0.003 0.000 1.077 5 L CA 1.269 56.111 54.840 0.003 0.000 0.747 5 L CB -0.310 41.751 42.059 0.003 0.000 0.896 5 L HN 0.312 nan 8.230 nan 0.000 0.432 6 E N 0.040 120.241 120.200 0.002 0.000 2.077 6 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 6 E C 1.629 178.230 176.600 0.003 0.000 0.989 6 E CA 1.439 57.841 56.400 0.002 0.000 0.800 6 E CB 0.127 29.828 29.700 0.001 0.000 0.746 6 E HN 0.421 nan 8.360 nan 0.000 0.452 7 D N 0.517 120.918 120.400 0.002 0.000 2.123 7 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 7 D C 1.866 178.169 176.300 0.004 0.000 0.992 7 D CA 0.914 54.916 54.000 0.003 0.000 0.833 7 D CB -0.065 40.736 40.800 0.002 0.000 0.954 7 D HN 0.065 nan 8.370 nan 0.000 0.455 8 K N 0.590 120.993 120.400 0.005 0.000 2.097 8 K HA -0.033 4.286 4.320 -0.000 0.000 0.205 8 K C 2.244 178.849 176.600 0.010 0.000 1.050 8 K CA 0.252 56.544 56.287 0.007 0.000 0.938 8 K CB -0.602 31.902 32.500 0.007 0.000 0.718 8 K HN 0.102 nan 8.250 nan 0.000 0.442 9 V N 1.588 121.507 119.914 0.009 0.000 2.515 9 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 9 V C 2.079 178.180 176.094 0.012 0.000 1.058 9 V CA 1.591 63.898 62.300 0.011 0.000 1.064 9 V CB -0.413 31.414 31.823 0.008 0.000 0.675 9 V HN 0.362 nan 8.190 nan 0.000 0.461 10 E N -0.173 120.032 120.200 0.009 0.000 2.106 10 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 10 E C 2.267 178.876 176.600 0.015 0.000 0.984 10 E CA 1.302 57.707 56.400 0.009 0.000 0.806 10 E CB -0.057 29.646 29.700 0.004 0.000 0.750 10 E HN 0.699 nan 8.360 nan 0.000 0.458 11 E N 0.815 121.023 120.200 0.014 0.000 2.072 11 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 11 E C 2.074 178.690 176.600 0.027 0.000 0.985 11 E CA 0.608 57.019 56.400 0.017 0.000 0.801 11 E CB 0.070 29.777 29.700 0.011 0.000 0.750 11 E HN 0.206 nan 8.360 nan 0.000 0.452 12 L N 1.182 122.421 121.223 0.027 0.000 2.141 12 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 12 L C 2.649 179.549 176.870 0.049 0.000 1.094 12 L CA 0.308 55.169 54.840 0.035 0.000 0.763 12 L CB -0.420 41.656 42.059 0.027 0.000 0.908 12 L HN 0.336 nan 8.230 nan 0.000 0.437 13 L N -0.568 120.682 121.223 0.044 0.000 2.083 13 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 13 L C 2.435 179.361 176.870 0.092 0.000 1.083 13 L CA 1.784 56.656 54.840 0.054 0.000 0.752 13 L CB -0.355 41.721 42.059 0.028 0.000 0.899 13 L HN 0.245 nan 8.230 nan 0.000 0.433 14 S N -0.046 115.704 115.700 0.083 0.000 2.371 14 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 14 S C 1.798 176.491 174.600 0.155 0.000 1.029 14 S CA 0.957 59.229 58.200 0.120 0.000 0.978 14 S CB 0.034 63.277 63.200 0.072 0.000 0.833 14 S HN 0.446 nan 8.310 nan 0.000 0.466 15 K N 0.739 121.204 120.400 0.108 0.000 2.057 15 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 15 K C 2.224 178.911 176.600 0.146 0.000 1.049 15 K CA 1.519 57.879 56.287 0.120 0.000 0.931 15 K CB -0.549 31.996 32.500 0.075 0.000 0.714 15 K HN 0.254 nan 8.250 nan 0.000 0.440 16 T N 0.541 115.166 114.554 0.117 0.000 2.788 16 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 16 T C 1.553 176.328 174.700 0.124 0.000 1.044 16 T CA 1.182 63.341 62.100 0.099 0.000 1.139 16 T CB -0.317 68.602 68.868 0.085 0.000 0.867 16 T HN 0.248 nan 8.240 nan 0.000 0.454 17 Y N 1.143 121.472 120.300 0.049 0.000 2.263 17 Y HA -0.089 4.460 4.550 -0.000 0.000 0.292 17 Y C 2.437 178.368 175.900 0.052 0.000 1.130 17 Y CA 1.363 59.487 58.100 0.040 0.000 1.179 17 Y CB -0.631 37.854 38.460 0.042 0.000 0.998 17 Y HN 0.385 nan 8.280 nan 0.000 0.532 18 H N -0.123 118.907 119.070 -0.067 0.000 2.321 18 H HA -0.148 4.408 4.556 0.000 0.000 0.300 18 H C 1.985 177.229 175.328 -0.140 0.000 1.087 18 H CA 2.525 58.496 56.048 -0.128 0.000 1.319 18 H CB -0.550 29.195 29.762 -0.027 0.000 1.379 18 H HN 0.376 nan 8.280 nan 0.000 0.501 19 L N 0.132 121.234 121.223 -0.202 0.000 2.083 19 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 19 L C 2.680 179.416 176.870 -0.223 0.000 1.083 19 L CA 1.766 56.467 54.840 -0.232 0.000 0.752 19 L CB -0.497 41.522 42.059 -0.067 0.000 0.899 19 L HN 0.476 nan 8.230 nan 0.000 0.433 20 E N 0.400 120.485 120.200 -0.192 0.000 2.077 20 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 20 E C 1.908 178.361 176.600 -0.245 0.000 0.989 20 E CA 1.256 57.554 56.400 -0.171 0.000 0.800 20 E CB 0.118 29.744 29.700 -0.124 0.000 0.746 20 E HN 0.464 nan 8.360 nan 0.000 0.452 21 N N 0.782 119.247 118.700 -0.392 0.000 2.120 21 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 21 N C 1.636 176.991 175.510 -0.259 0.000 1.024 21 N CA 1.072 53.914 53.050 -0.347 0.000 0.852 21 N CB -0.232 38.009 38.487 -0.411 0.000 1.003 21 N HN 0.250 nan 8.380 nan 0.000 0.424 22 E N 0.621 120.628 120.200 -0.322 0.000 2.072 22 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 22 E C 2.186 178.692 176.600 -0.156 0.000 0.985 22 E CA 0.448 56.700 56.400 -0.245 0.000 0.801 22 E CB -0.409 29.105 29.700 -0.311 0.000 0.750 22 E HN 0.125 nan 8.360 nan 0.000 0.452 23 V N 1.706 121.531 119.914 -0.147 0.000 2.358 23 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 23 V C 2.441 178.487 176.094 -0.079 0.000 1.047 23 V CA 1.698 63.941 62.300 -0.095 0.000 1.035 23 V CB -0.806 30.969 31.823 -0.080 0.000 0.658 23 V HN 0.240 nan 8.190 nan 0.000 0.452 24 A N -0.241 122.525 122.820 -0.090 0.000 1.902 24 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 24 A C 2.395 179.944 177.584 -0.060 0.000 1.181 24 A CA 1.606 53.602 52.037 -0.068 0.000 0.623 24 A CB -0.470 18.485 19.000 -0.074 0.000 0.818 24 A HN 0.457 nan 8.150 nan 0.000 0.443 25 R N -0.674 119.782 120.500 -0.073 0.000 2.073 25 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 25 R C 2.112 178.385 176.300 -0.045 0.000 1.134 25 R CA 1.440 57.506 56.100 -0.056 0.000 0.952 25 R CB -0.634 29.627 30.300 -0.064 0.000 0.850 25 R HN 0.537 nan 8.270 nan 0.000 0.433 26 L N 0.832 122.025 121.223 -0.050 0.000 2.046 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 26 L C 2.441 179.293 176.870 -0.031 0.000 1.077 26 L CA 1.489 56.307 54.840 -0.038 0.000 0.747 26 L CB -0.342 41.693 42.059 -0.040 0.000 0.896 26 L HN 0.155 nan 8.230 nan 0.000 0.432 27 K N -0.096 120.284 120.400 -0.033 0.000 2.103 27 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 27 K C 2.084 178.671 176.600 -0.021 0.000 1.048 27 K CA 1.265 57.537 56.287 -0.025 0.000 0.930 27 K CB -0.008 32.476 32.500 -0.026 0.000 0.716 27 K HN 0.014 nan 8.250 nan 0.000 0.444 28 K N 0.326 120.712 120.400 -0.023 0.000 2.296 28 K HA -0.010 4.310 4.320 -0.000 0.000 0.200 28 K C 1.592 178.183 176.600 -0.016 0.000 1.048 28 K CA 0.664 56.940 56.287 -0.018 0.000 0.966 28 K CB 0.096 32.585 32.500 -0.018 0.000 0.754 28 K HN -0.032 nan 8.250 nan 0.000 0.466 29 L N -0.837 120.375 121.223 -0.018 0.000 2.209 29 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 29 L C 1.834 178.696 176.870 -0.013 0.000 1.094 29 L CA 0.896 55.727 54.840 -0.015 0.000 0.790 29 L CB -0.261 41.788 42.059 -0.017 0.000 0.932 29 L HN -0.124 nan 8.230 nan 0.000 0.447 30 V N -1.064 118.842 119.914 -0.014 0.000 2.374 30 V HA 0.382 4.502 4.120 -0.000 0.000 0.241 30 V C 1.365 177.453 176.094 -0.010 0.000 1.034 30 V CA 0.805 63.097 62.300 -0.012 0.000 1.037 30 V CB -0.937 30.878 31.823 -0.013 0.000 0.682 30 V HN 0.521 nan 8.190 nan 0.000 0.463 31 G N 0.000 108.793 108.800 -0.011 0.000 5.446 31 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 31 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925