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 2mlt_1_B DATA FIRST_RESID 1 DATA SEQUENCE GIGAVLKVLT TGLPALISWI KRKRQQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 I N 1.464 122.031 120.570 -0.005 0.000 2.151 2 I HA -0.122 4.048 4.170 0.000 0.000 0.243 2 I C 2.978 179.092 176.117 -0.005 0.000 1.080 2 I CA 2.503 63.800 61.300 -0.005 0.000 1.339 2 I CB -1.771 36.227 38.000 -0.004 0.000 1.039 2 I HN 0.638 nan 8.210 nan 0.000 0.409 3 G N 0.332 109.129 108.800 -0.005 0.000 2.422 3 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 3 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 3 G C 1.858 176.754 174.900 -0.006 0.000 1.146 3 G CA 1.027 46.124 45.100 -0.005 0.000 0.769 3 G HN 0.520 nan 8.290 nan 0.000 0.547 4 A N 0.192 123.008 122.820 -0.007 0.000 1.872 4 A HA 0.132 4.452 4.320 0.000 0.000 0.214 4 A C 2.603 180.181 177.584 -0.010 0.000 1.187 4 A CA 1.675 53.706 52.037 -0.009 0.000 0.614 4 A CB -0.684 18.311 19.000 -0.009 0.000 0.826 4 A HN 0.235 nan 8.150 nan 0.000 0.442 5 V N 0.606 120.514 119.914 -0.010 0.000 2.250 5 V HA -0.340 3.780 4.120 0.000 0.000 0.250 5 V C 2.599 178.687 176.094 -0.010 0.000 1.060 5 V CA 2.283 64.576 62.300 -0.010 0.000 1.030 5 V CB -1.003 30.815 31.823 -0.009 0.000 0.643 5 V HN 0.592 nan 8.190 nan 0.000 0.445 6 L N -0.401 120.818 121.223 -0.008 0.000 2.079 6 L HA -0.237 4.103 4.340 0.000 0.000 0.210 6 L C 2.598 179.463 176.870 -0.007 0.000 1.081 6 L CA 2.029 56.865 54.840 -0.007 0.000 0.752 6 L CB -0.700 41.356 42.059 -0.005 0.000 0.896 6 L HN 0.340 nan 8.230 nan 0.000 0.433 7 K N 0.117 120.512 120.400 -0.008 0.000 2.155 7 K HA -0.107 4.213 4.320 0.000 0.000 0.203 7 K C 2.029 178.622 176.600 -0.011 0.000 1.052 7 K CA 0.885 57.167 56.287 -0.008 0.000 0.948 7 K CB 0.163 32.658 32.500 -0.008 0.000 0.728 7 K HN 0.084 nan 8.250 nan 0.000 0.448 8 V N 1.912 121.818 119.914 -0.013 0.000 2.358 8 V HA -0.251 3.869 4.120 0.000 0.000 0.246 8 V C 2.268 178.351 176.094 -0.017 0.000 1.047 8 V CA 1.491 63.781 62.300 -0.018 0.000 1.035 8 V CB -0.341 31.469 31.823 -0.022 0.000 0.658 8 V HN 0.300 nan 8.190 nan 0.000 0.452 9 L N -0.436 120.778 121.223 -0.014 0.000 2.012 9 L HA -0.192 4.148 4.340 0.000 0.000 0.210 9 L C 2.626 179.491 176.870 -0.008 0.000 1.073 9 L CA 2.085 56.918 54.840 -0.012 0.000 0.748 9 L CB -1.279 40.775 42.059 -0.009 0.000 0.891 9 L HN 0.310 nan 8.230 nan 0.000 0.431 10 T N -0.982 113.568 114.554 -0.007 0.000 2.746 10 T HA -0.157 4.193 4.350 0.000 0.000 0.267 10 T C 1.861 176.558 174.700 -0.004 0.000 1.039 10 T CA 2.003 64.101 62.100 -0.004 0.000 1.142 10 T CB -0.229 68.637 68.868 -0.004 0.000 0.866 10 T HN 0.429 nan 8.240 nan 0.000 0.444 11 T N 0.200 114.750 114.554 -0.007 0.000 2.976 11 T HA 0.159 4.509 4.350 0.000 0.000 0.257 11 T C 2.188 176.882 174.700 -0.010 0.000 1.051 11 T CA 0.869 62.964 62.100 -0.008 0.000 1.141 11 T CB -0.282 68.580 68.868 -0.010 0.000 0.881 11 T HN 0.463 nan 8.240 nan 0.000 0.461 12 G N 0.619 109.410 108.800 -0.015 0.000 2.719 12 G HA2 0.123 4.083 3.960 0.000 0.000 0.211 12 G HA3 0.123 4.083 3.960 0.000 0.000 0.211 12 G C 1.367 176.255 174.900 -0.019 0.000 1.140 12 G CA -0.123 44.963 45.100 -0.024 0.000 0.790 12 G HN 0.286 nan 8.290 nan 0.000 0.529 13 L N 1.527 122.743 121.223 -0.011 0.000 2.046 13 L HA 0.089 4.429 4.340 0.000 0.000 0.208 13 L C 0.022 176.899 176.870 0.012 0.000 1.077 13 L CA 1.747 56.587 54.840 -0.001 0.000 0.747 13 L CB -0.701 41.359 42.059 0.001 0.000 0.896 13 L HN 0.059 nan 8.230 nan 0.000 0.432 14 P HA -0.183 nan 4.420 nan 0.000 0.215 14 P C 1.539 178.861 177.300 0.037 0.000 1.157 14 P CA 2.067 65.181 63.100 0.023 0.000 0.868 14 P CB -0.194 31.516 31.700 0.018 0.000 0.788 15 A N -0.294 122.544 122.820 0.030 0.000 1.933 15 A HA -0.166 4.154 4.320 0.000 0.000 0.218 15 A C 2.253 179.885 177.584 0.080 0.000 1.175 15 A CA 1.252 53.317 52.037 0.047 0.000 0.628 15 A CB -1.645 17.363 19.000 0.014 0.000 0.814 15 A HN 0.149 nan 8.150 nan 0.000 0.444 16 L N -0.437 120.810 121.223 0.041 0.000 2.017 16 L HA -0.173 4.167 4.340 0.000 0.000 0.208 16 L C 2.425 179.385 176.870 0.150 0.000 1.073 16 L CA 1.943 56.815 54.840 0.053 0.000 0.745 16 L CB -0.404 41.651 42.059 -0.007 0.000 0.894 16 L HN 0.438 nan 8.230 nan 0.000 0.432 17 I N -0.624 120.007 120.570 0.101 0.000 2.163 17 I HA -0.318 3.852 4.170 0.000 0.000 0.243 17 I C 2.618 178.806 176.117 0.119 0.000 1.085 17 I CA 1.349 62.708 61.300 0.098 0.000 1.347 17 I CB -0.270 37.765 38.000 0.059 0.000 1.044 17 I HN 0.208 nan 8.210 nan 0.000 0.408 18 S N -0.271 115.500 115.700 0.118 0.000 2.359 18 S HA -0.260 4.210 4.470 0.000 0.000 0.224 18 S C 1.581 176.265 174.600 0.140 0.000 1.035 18 S CA 1.574 59.837 58.200 0.105 0.000 1.018 18 S CB -0.479 62.778 63.200 0.095 0.000 0.876 18 S HN 0.581 nan 8.310 nan 0.000 0.448 19 W N 2.055 123.355 121.300 -0.000 0.000 2.354 19 W HA -0.106 4.554 4.660 -0.000 0.000 0.315 19 W C 1.759 178.278 176.519 -0.000 0.000 1.206 19 W CA 1.267 58.612 57.345 -0.000 0.000 1.290 19 W CB -0.477 28.983 29.460 -0.000 0.000 1.152 19 W HN 0.197 nan 8.180 nan 0.000 0.489 20 I N 0.791 121.553 120.570 0.320 0.000 2.179 20 I HA -0.351 3.819 4.170 0.000 0.000 0.242 20 I C 2.417 178.518 176.117 -0.027 0.000 1.088 20 I CA 1.767 63.156 61.300 0.149 0.000 1.357 20 I CB -0.664 37.464 38.000 0.213 0.000 1.051 20 I HN -0.041 nan 8.210 nan 0.000 0.409 21 K N 0.383 120.785 120.400 0.003 0.000 2.009 21 K HA -0.209 4.111 4.320 0.000 0.000 0.210 21 K C 2.293 178.845 176.600 -0.081 0.000 1.049 21 K CA 1.510 57.780 56.287 -0.028 0.000 0.929 21 K CB -0.214 32.285 32.500 -0.002 0.000 0.714 21 K HN 0.186 nan 8.250 nan 0.000 0.440 22 R N 0.927 121.363 120.500 -0.107 0.000 2.097 22 R HA -0.185 4.155 4.340 0.000 0.000 0.236 22 R C 2.213 178.371 176.300 -0.236 0.000 1.135 22 R CA 1.718 57.720 56.100 -0.162 0.000 0.934 22 R CB -0.164 30.025 30.300 -0.185 0.000 0.846 22 R HN -0.054 nan 8.270 nan 0.000 0.431 23 K N 0.302 120.468 120.400 -0.390 0.000 2.089 23 K HA -0.153 4.167 4.320 0.000 0.000 0.210 23 K C 2.022 178.490 176.600 -0.220 0.000 1.048 23 K CA 1.460 57.504 56.287 -0.406 0.000 0.926 23 K CB -0.255 31.870 32.500 -0.624 0.000 0.714 23 K HN 0.095 nan 8.250 nan 0.000 0.448 24 R N 0.492 120.896 120.500 -0.160 0.000 2.096 24 R HA -0.079 4.261 4.340 0.000 0.000 0.235 24 R C 2.213 178.467 176.300 -0.077 0.000 1.127 24 R CA 1.309 57.354 56.100 -0.092 0.000 0.968 24 R CB -0.405 29.860 30.300 -0.057 0.000 0.861 24 R HN 0.483 nan 8.270 nan 0.000 0.440 25 Q N 0.128 119.879 119.800 -0.082 0.000 2.364 25 Q HA -0.093 4.247 4.340 0.000 0.000 0.207 25 Q C 0.527 176.487 176.000 -0.067 0.000 0.970 25 Q CA 0.983 56.748 55.803 -0.064 0.000 0.888 25 Q CB 0.184 28.888 28.738 -0.057 0.000 0.951 25 Q HN 0.401 nan 8.270 nan 0.000 0.469 26 Q N 0.000 119.748 119.800 -0.087 0.000 2.315 26 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 26 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 26 Q CB 0.000 28.675 28.738 -0.105 0.000 1.108 26 Q HN 0.000 nan 8.270 nan 0.000 0.481