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 1ohh_1_H DATA FIRST_RESID 4 DATA SEQUENCE SGDNVRSSAG AVRDAGGAFG KREQAEEERY FRARAKE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.592 174.600 -0.014 0.000 1.055 4 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 5 G N 3.669 112.460 108.800 -0.014 0.000 2.719 5 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 5 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 5 G C 0.649 175.536 174.900 -0.022 0.000 1.234 5 G CA 1.686 46.777 45.100 -0.016 0.000 0.788 5 G HN 0.818 nan 8.290 nan 0.000 0.619 6 D N -0.165 120.218 120.400 -0.028 0.000 2.943 6 D HA 0.169 4.809 4.640 -0.000 0.000 0.347 6 D C 0.607 176.885 176.300 -0.037 0.000 1.305 6 D CA -0.545 53.432 54.000 -0.038 0.000 0.870 6 D CB -0.390 40.379 40.800 -0.052 0.000 1.081 6 D HN 0.097 nan 8.370 nan 0.000 0.492 7 N N 0.310 118.993 118.700 -0.028 0.000 2.120 7 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 7 N C 1.961 177.454 175.510 -0.029 0.000 1.024 7 N CA 0.698 53.733 53.050 -0.025 0.000 0.852 7 N CB -0.172 38.303 38.487 -0.019 0.000 1.003 7 N HN 0.141 nan 8.380 nan 0.000 0.424 8 V N 1.939 121.835 119.914 -0.030 0.000 2.218 8 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 8 V C 2.565 178.635 176.094 -0.039 0.000 1.057 8 V CA 2.096 64.378 62.300 -0.031 0.000 1.022 8 V CB -0.575 31.229 31.823 -0.031 0.000 0.645 8 V HN 0.248 nan 8.190 nan 0.000 0.451 9 R N 0.689 121.156 120.500 -0.056 0.000 2.154 9 R HA -0.144 4.196 4.340 -0.000 0.000 0.248 9 R C 1.852 178.119 176.300 -0.055 0.000 1.155 9 R CA 1.781 57.839 56.100 -0.070 0.000 0.979 9 R CB -0.709 29.528 30.300 -0.105 0.000 0.869 9 R HN 0.529 nan 8.270 nan 0.000 0.452 10 S N -0.187 115.487 115.700 -0.044 0.000 2.906 10 S HA 0.162 4.631 4.470 -0.000 0.000 0.234 10 S C -0.199 174.384 174.600 -0.027 0.000 0.973 10 S CA 0.064 58.243 58.200 -0.034 0.000 1.036 10 S CB 0.106 63.288 63.200 -0.030 0.000 0.798 10 S HN 0.311 nan 8.310 nan 0.000 0.498 11 S N -0.115 115.568 115.700 -0.027 0.000 4.205 11 S HA 0.834 5.304 4.470 -0.000 0.000 0.268 11 S C 0.744 175.332 174.600 -0.020 0.000 1.082 11 S CA -0.182 58.005 58.200 -0.021 0.000 1.431 11 S CB 0.495 63.684 63.200 -0.018 0.000 1.370 11 S HN 0.325 nan 8.310 nan 0.000 0.740 12 A N 0.392 123.202 122.820 -0.016 0.000 1.936 12 A HA 0.713 5.033 4.320 -0.000 0.000 0.197 12 A C 1.819 179.397 177.584 -0.011 0.000 2.189 12 A CA 0.802 52.831 52.037 -0.013 0.000 1.491 12 A CB -1.457 17.537 19.000 -0.010 0.000 1.021 12 A HN 1.010 nan 8.150 nan 0.000 0.537 13 G N 0.436 109.231 108.800 -0.008 0.000 2.864 13 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.250 13 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.250 13 G C 1.614 176.510 174.900 -0.006 0.000 1.154 13 G CA 2.830 47.927 45.100 -0.006 0.000 0.755 13 G HN 1.563 nan 8.290 nan 0.000 0.697 14 A N -0.866 121.949 122.820 -0.008 0.000 2.206 14 A HA 0.390 4.710 4.320 -0.000 0.000 0.211 14 A C 2.471 180.047 177.584 -0.014 0.000 1.158 14 A CA 1.608 53.640 52.037 -0.008 0.000 0.761 14 A CB -0.077 18.917 19.000 -0.009 0.000 0.801 14 A HN 0.422 nan 8.150 nan 0.000 0.473 15 V N -0.121 119.781 119.914 -0.020 0.000 2.407 15 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 15 V C 2.504 178.582 176.094 -0.026 0.000 1.041 15 V CA 1.989 64.270 62.300 -0.032 0.000 1.040 15 V CB -0.751 31.051 31.823 -0.034 0.000 0.671 15 V HN 0.539 nan 8.190 nan 0.000 0.455 16 R N 0.241 120.733 120.500 -0.013 0.000 2.120 16 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 16 R C 2.148 178.452 176.300 0.007 0.000 1.123 16 R CA 1.615 57.713 56.100 -0.003 0.000 0.975 16 R CB -0.467 29.834 30.300 0.001 0.000 0.866 16 R HN 0.521 nan 8.270 nan 0.000 0.446 17 D N 0.642 121.046 120.400 0.006 0.000 2.077 17 D HA -0.126 4.513 4.640 -0.000 0.000 0.193 17 D C 1.873 178.189 176.300 0.026 0.000 0.989 17 D CA 1.763 55.772 54.000 0.016 0.000 0.831 17 D CB -0.152 40.655 40.800 0.011 0.000 0.979 17 D HN 0.167 nan 8.370 nan 0.000 0.449 18 A N 0.561 123.385 122.820 0.007 0.000 1.917 18 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 18 A C 2.394 179.984 177.584 0.011 0.000 1.182 18 A CA 2.618 54.656 52.037 0.001 0.000 0.633 18 A CB -1.298 17.668 19.000 -0.057 0.000 0.819 18 A HN 0.411 nan 8.150 nan 0.000 0.448 19 G N -0.820 107.970 108.800 -0.016 0.000 2.421 19 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 19 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 19 G C 1.500 176.469 174.900 0.115 0.000 1.171 19 G CA 1.385 46.490 45.100 0.008 0.000 0.775 19 G HN 0.753 nan 8.290 nan 0.000 0.543 20 G N 1.184 110.032 108.800 0.079 0.000 2.736 20 G HA2 0.021 3.981 3.960 -0.000 0.000 0.214 20 G HA3 0.021 3.981 3.960 -0.000 0.000 0.214 20 G C 2.117 177.080 174.900 0.105 0.000 1.327 20 G CA 2.226 47.373 45.100 0.078 0.000 0.818 20 G HN 0.814 nan 8.290 nan 0.000 0.611 21 A N 0.238 123.113 122.820 0.091 0.000 1.935 21 A HA -0.245 4.075 4.320 -0.000 0.000 0.224 21 A C 2.172 179.828 177.584 0.120 0.000 1.324 21 A CA 2.446 54.535 52.037 0.087 0.000 0.686 21 A CB -1.002 18.052 19.000 0.089 0.000 0.837 21 A HN 0.481 nan 8.150 nan 0.000 0.481 22 F N 0.246 120.193 119.950 -0.004 0.000 2.025 22 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 22 F C 2.578 178.373 175.800 -0.008 0.000 1.171 22 F CA 2.345 60.342 58.000 -0.006 0.000 1.204 22 F CB -1.104 37.891 39.000 -0.008 0.000 0.948 22 F HN 0.238 nan 8.300 nan 0.000 0.512 23 G N -0.550 108.349 108.800 0.164 0.000 2.505 23 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.220 23 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.220 23 G C 1.728 176.608 174.900 -0.033 0.000 1.145 23 G CA 1.198 46.315 45.100 0.028 0.000 0.761 23 G HN 0.450 nan 8.290 nan 0.000 0.571 24 K N 0.016 120.416 120.400 0.002 0.000 2.001 24 K HA -0.184 4.135 4.320 -0.000 0.000 0.214 24 K C 2.605 179.179 176.600 -0.043 0.000 1.050 24 K CA 1.308 57.588 56.287 -0.012 0.000 0.934 24 K CB -0.230 32.274 32.500 0.006 0.000 0.718 24 K HN 0.121 nan 8.250 nan 0.000 0.443 25 R N 0.991 121.455 120.500 -0.061 0.000 2.171 25 R HA -0.173 4.166 4.340 -0.000 0.000 0.226 25 R C 1.922 178.159 176.300 -0.104 0.000 1.113 25 R CA 2.251 58.301 56.100 -0.082 0.000 0.887 25 R CB -0.771 29.461 30.300 -0.113 0.000 0.830 25 R HN 0.385 nan 8.270 nan 0.000 0.432 26 E N 0.723 120.809 120.200 -0.191 0.000 2.333 26 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 26 E C 1.864 178.387 176.600 -0.129 0.000 1.010 26 E CA 1.068 57.356 56.400 -0.187 0.000 0.841 26 E CB -0.200 29.311 29.700 -0.314 0.000 0.757 26 E HN 0.483 nan 8.360 nan 0.000 0.508 27 Q N 0.942 120.680 119.800 -0.103 0.000 1.990 27 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 27 Q C 2.154 178.116 176.000 -0.064 0.000 0.980 27 Q CA 1.832 57.587 55.803 -0.081 0.000 0.832 27 Q CB -0.192 28.516 28.738 -0.049 0.000 0.897 27 Q HN 0.224 nan 8.270 nan 0.000 0.427 28 A N 0.436 123.231 122.820 -0.041 0.000 1.873 28 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 28 A C 1.948 179.525 177.584 -0.012 0.000 1.186 28 A CA 1.490 53.513 52.037 -0.024 0.000 0.616 28 A CB -0.740 18.246 19.000 -0.022 0.000 0.823 28 A HN 0.449 nan 8.150 nan 0.000 0.442 29 E N 0.457 120.661 120.200 0.007 0.000 2.055 29 E HA -0.258 4.092 4.350 -0.000 0.000 0.209 29 E C 1.817 178.576 176.600 0.264 0.000 1.036 29 E CA 1.863 58.323 56.400 0.101 0.000 0.849 29 E CB -0.799 29.012 29.700 0.184 0.000 0.767 29 E HN 0.775 nan 8.360 nan 0.000 0.461 30 E N 0.526 120.811 120.200 0.141 0.000 2.070 30 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 30 E C 2.134 178.694 176.600 -0.067 0.000 1.004 30 E CA 1.365 57.760 56.400 -0.009 0.000 0.805 30 E CB -0.178 29.333 29.700 -0.314 0.000 0.744 30 E HN 0.402 nan 8.360 nan 0.000 0.451 31 E N 0.308 120.466 120.200 -0.070 0.000 2.118 31 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 31 E C 2.182 178.858 176.600 0.127 0.000 0.992 31 E CA 0.680 57.123 56.400 0.073 0.000 0.804 31 E CB -0.159 29.578 29.700 0.061 0.000 0.741 31 E HN 0.142 nan 8.360 nan 0.000 0.458 32 R N 0.270 120.795 120.500 0.041 0.000 2.096 32 R HA -0.174 4.165 4.340 -0.000 0.000 0.235 32 R C 1.525 177.787 176.300 -0.063 0.000 1.127 32 R CA 1.400 57.465 56.100 -0.058 0.000 0.968 32 R CB -0.090 30.102 30.300 -0.182 0.000 0.861 32 R HN 0.251 nan 8.270 nan 0.000 0.440 33 Y N -1.079 119.240 120.300 0.032 0.000 2.490 33 Y HA 0.042 4.592 4.550 -0.000 0.000 0.285 33 Y C 1.829 177.838 175.900 0.183 0.000 1.117 33 Y CA 0.443 58.581 58.100 0.063 0.000 1.262 33 Y CB -0.076 38.392 38.460 0.014 0.000 1.043 33 Y HN 0.005 nan 8.280 nan 0.000 0.553 34 F N 0.459 120.494 119.950 0.143 0.000 2.046 34 F HA -0.318 4.209 4.527 -0.000 0.000 0.297 34 F C 2.758 178.586 175.800 0.047 0.000 1.123 34 F CA 1.179 59.226 58.000 0.077 0.000 1.199 34 F CB -0.120 38.911 39.000 0.052 0.000 0.972 34 F HN -0.069 nan 8.300 nan 0.000 0.474 35 R N 0.744 121.358 120.500 0.190 0.000 2.120 35 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 35 R C 2.175 178.507 176.300 0.054 0.000 1.123 35 R CA 1.061 57.201 56.100 0.066 0.000 0.975 35 R CB -0.394 29.935 30.300 0.047 0.000 0.866 35 R HN 0.290 nan 8.270 nan 0.000 0.446 36 A N 1.118 123.988 122.820 0.083 0.000 1.978 36 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 36 A C 2.103 179.730 177.584 0.071 0.000 1.170 36 A CA 1.631 53.708 52.037 0.066 0.000 0.636 36 A CB -0.503 18.541 19.000 0.074 0.000 0.810 36 A HN 0.317 nan 8.150 nan 0.000 0.448 37 R N 0.250 120.809 120.500 0.097 0.000 2.091 37 R HA -0.069 4.270 4.340 -0.000 0.000 0.238 37 R C 2.125 178.438 176.300 0.022 0.000 1.136 37 R CA 1.976 58.118 56.100 0.071 0.000 0.959 37 R CB -0.845 29.506 30.300 0.084 0.000 0.856 37 R HN 0.401 nan 8.270 nan 0.000 0.437 38 A N 0.912 123.732 122.820 0.001 0.000 1.851 38 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 38 A C 1.959 179.542 177.584 -0.003 0.000 1.195 38 A CA 1.890 53.916 52.037 -0.017 0.000 0.622 38 A CB -0.560 18.423 19.000 -0.028 0.000 0.831 38 A HN 0.412 nan 8.150 nan 0.000 0.444 39 K N -0.014 120.390 120.400 0.007 0.000 2.001 39 K HA -0.210 4.109 4.320 -0.000 0.000 0.223 39 K C 1.314 177.919 176.600 0.009 0.000 1.055 39 K CA 1.577 57.869 56.287 0.007 0.000 0.965 39 K CB -0.468 32.039 32.500 0.011 0.000 0.730 39 K HN 0.587 nan 8.250 nan 0.000 0.449 40 E N 0.000 120.210 120.200 0.017 0.000 2.725 40 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 40 E CA 0.000 56.411 56.400 0.018 0.000 0.976 40 E CB 0.000 29.717 29.700 0.029 0.000 0.812 40 E HN 0.000 nan 8.360 nan 0.000 0.440