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 2l37_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPRTEYEAc RVRcQVAEHG VERQRRcQQV cEKRLREREG RRE 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.341 117.039 115.700 -0.002 0.000 2.564 2 S HA 0.415 4.879 4.470 -0.011 0.000 0.141 2 S C -2.389 172.215 174.600 0.007 0.000 1.474 2 S CA -1.352 56.845 58.200 -0.004 0.000 1.236 2 S CB 1.287 64.483 63.200 -0.007 0.000 1.481 2 S HN -0.264 8.047 8.310 0.001 0.000 0.397 3 P HA 0.192 4.626 4.420 0.024 0.000 0.252 3 P C 0.044 177.372 177.300 0.046 0.000 1.694 3 P CA -0.112 63.003 63.100 0.025 0.000 1.163 3 P CB -0.684 31.030 31.700 0.023 0.000 1.934 4 R N 3.217 123.748 120.500 0.052 0.000 2.159 4 R HA -0.347 4.063 4.340 0.116 0.000 0.237 4 R C 0.912 177.280 176.300 0.112 0.000 1.131 4 R CA 3.332 59.489 56.100 0.095 0.000 0.982 4 R CB -1.586 28.763 30.300 0.080 0.000 0.868 4 R HN 0.168 8.431 8.270 0.038 0.030 0.453 5 T N 1.853 116.448 114.554 0.068 0.000 2.684 5 T HA -0.344 4.031 4.350 0.043 0.000 0.267 5 T C 1.975 176.713 174.700 0.062 0.000 1.036 5 T CA 4.391 66.522 62.100 0.051 0.000 1.148 5 T CB -0.756 68.131 68.868 0.032 0.000 0.863 5 T HN -0.094 8.137 8.240 0.053 0.040 0.436 6 E N -0.142 120.102 120.200 0.074 0.000 2.209 6 E HA -0.297 4.086 4.350 0.055 0.000 0.196 6 E C 1.930 178.611 176.600 0.135 0.000 0.993 6 E CA 2.776 59.224 56.400 0.080 0.000 0.819 6 E CB -0.582 29.159 29.700 0.069 0.000 0.745 6 E HN -0.356 8.043 8.360 0.066 0.000 0.477 7 Y N 0.788 121.089 120.300 0.001 0.000 2.177 7 Y HA -0.201 4.350 4.550 0.001 0.000 0.291 7 Y C 1.550 177.451 175.900 0.002 0.000 1.117 7 Y CA 1.732 59.833 58.100 0.002 0.000 1.114 7 Y CB 0.438 38.898 38.460 0.001 0.000 1.017 7 Y HN -0.629 7.642 8.280 0.227 0.146 0.505 8 E N -1.001 119.166 120.200 -0.054 0.000 2.209 8 E HA -0.487 3.691 4.350 -0.287 0.000 0.196 8 E C 2.483 179.017 176.600 -0.110 0.000 0.993 8 E CA 2.912 59.225 56.400 -0.145 0.000 0.819 8 E CB -0.328 29.346 29.700 -0.043 0.000 0.745 8 E HN 0.112 8.536 8.360 0.105 0.000 0.477 9 A N -1.683 121.108 122.820 -0.049 0.000 2.016 9 A HA -0.061 4.238 4.320 -0.034 0.000 0.217 9 A C 1.787 179.345 177.584 -0.043 0.000 1.162 9 A CA 2.533 54.551 52.037 -0.032 0.000 0.662 9 A CB -0.569 18.430 19.000 -0.002 0.000 0.812 9 A HN 0.323 8.430 8.150 -0.011 0.036 0.450 10 c N -1.307 117.258 118.600 -0.058 0.000 2.485 10 c HA -0.215 4.341 4.570 -0.023 0.000 0.278 10 c C 1.999 176.030 174.090 -0.097 0.000 1.356 10 c CA 2.281 58.581 56.329 -0.049 0.000 1.747 10 c CB -1.813 40.699 42.510 0.002 0.000 2.001 10 c HN -0.027 8.008 8.230 -0.062 0.158 0.501 11 R N -0.516 119.870 120.500 -0.191 0.000 2.115 11 R HA -0.241 4.005 4.340 -0.157 0.000 0.226 11 R C 2.428 178.663 176.300 -0.109 0.000 1.100 11 R CA 3.486 59.472 56.100 -0.190 0.000 0.980 11 R CB -0.043 30.072 30.300 -0.308 0.000 0.875 11 R HN -0.250 7.868 8.270 -0.254 0.000 0.445 12 V N -1.533 118.326 119.914 -0.092 0.000 2.951 12 V HA -0.223 3.866 4.120 -0.052 0.000 0.255 12 V C 1.454 177.526 176.094 -0.036 0.000 1.088 12 V CA 2.922 65.189 62.300 -0.056 0.000 1.109 12 V CB -0.464 31.330 31.823 -0.048 0.000 0.724 12 V HN -0.538 7.588 8.190 -0.107 0.000 0.471 13 R N -0.798 119.681 120.500 -0.035 0.000 2.090 13 R HA -0.001 4.331 4.340 -0.014 0.000 0.219 13 R C 1.953 178.245 176.300 -0.013 0.000 1.100 13 R CA 1.973 58.062 56.100 -0.019 0.000 0.991 13 R CB -0.337 29.954 30.300 -0.014 0.000 0.893 13 R HN -0.571 7.543 8.270 -0.048 0.127 0.443 14 c N 0.384 118.972 118.600 -0.020 0.000 2.446 14 c HA -0.240 4.328 4.570 -0.004 0.000 0.277 14 c C 1.235 175.321 174.090 -0.006 0.000 1.275 14 c CA 3.066 59.388 56.329 -0.012 0.000 1.727 14 c CB -1.707 40.793 42.510 -0.016 0.000 2.010 14 c HN 0.476 8.567 8.230 -0.032 0.119 0.486 15 Q N 0.364 120.155 119.800 -0.015 0.000 2.152 15 Q HA -0.347 3.992 4.340 -0.001 0.000 0.206 15 Q C 1.590 177.598 176.000 0.013 0.000 0.985 15 Q CA 2.787 58.587 55.803 -0.005 0.000 0.863 15 Q CB -1.321 27.406 28.738 -0.018 0.000 0.904 15 Q HN -0.344 7.908 8.270 -0.030 0.000 0.422 16 V N -2.859 117.060 119.914 0.008 0.000 3.174 16 V HA -0.112 4.021 4.120 0.022 0.000 0.254 16 V C 0.711 176.823 176.094 0.030 0.000 1.120 16 V CA 0.171 62.481 62.300 0.016 0.000 1.114 16 V CB -0.313 31.512 31.823 0.004 0.000 0.756 16 V HN -0.502 7.671 8.190 -0.002 0.015 0.467 17 A N 0.432 123.266 122.820 0.023 0.000 1.883 17 A HA -0.207 4.128 4.320 0.025 0.000 0.217 17 A C 0.429 178.042 177.584 0.049 0.000 1.186 17 A CA 1.983 54.036 52.037 0.027 0.000 0.624 17 A CB 0.442 19.450 19.000 0.013 0.000 0.822 17 A HN -0.228 7.726 8.150 0.012 0.203 0.444 18 E N -5.566 114.664 120.200 0.049 0.000 2.440 18 E HA 0.152 4.563 4.350 0.101 0.000 0.263 18 E C -1.872 174.798 176.600 0.116 0.000 0.938 18 E CA -1.198 55.234 56.400 0.053 0.000 0.831 18 E CB 4.175 33.855 29.700 -0.034 0.000 1.456 18 E HN -0.528 7.853 8.360 0.035 0.000 0.427 19 H N -4.015 115.052 119.070 -0.005 0.000 3.042 19 H HA 0.221 4.774 4.556 -0.006 0.000 0.345 19 H C -0.647 174.679 175.328 -0.003 0.000 1.052 19 H CA -1.044 55.001 56.048 -0.005 0.000 1.311 19 H CB 1.090 30.849 29.762 -0.005 0.000 1.810 19 H HN 0.407 8.493 8.280 -0.323 0.000 0.505 20 G N 2.699 111.507 108.800 0.013 0.000 2.334 20 G HA2 -0.227 3.746 3.960 0.021 0.000 0.249 20 G HA3 -0.227 3.683 3.960 -0.084 0.000 0.249 20 G C -2.238 172.656 174.900 -0.009 0.000 1.327 20 G CA -0.401 44.687 45.100 -0.020 0.000 0.979 20 G HN 0.091 8.414 8.290 0.055 0.000 0.471 21 V N 0.158 120.061 119.914 -0.018 0.000 3.250 21 V HA 0.193 4.310 4.120 -0.004 0.000 0.240 21 V C 0.776 176.861 176.094 -0.015 0.000 1.275 21 V CA 0.629 62.923 62.300 -0.009 0.000 1.206 21 V CB 0.899 32.720 31.823 -0.003 0.000 0.976 21 V HN -0.056 8.117 8.190 -0.028 0.000 0.467 22 E N 0.987 121.173 120.200 -0.023 0.000 2.031 22 E HA -0.226 4.115 4.350 -0.014 0.000 0.193 22 E C 2.186 178.772 176.600 -0.023 0.000 0.994 22 E CA 3.548 59.935 56.400 -0.022 0.000 0.800 22 E CB -0.324 29.360 29.700 -0.027 0.000 0.752 22 E HN 0.378 8.721 8.360 -0.028 0.000 0.447 23 R N -1.640 118.838 120.500 -0.037 0.000 2.119 23 R HA -0.127 4.198 4.340 -0.026 0.000 0.222 23 R C 2.523 178.810 176.300 -0.021 0.000 1.088 23 R CA 2.105 58.185 56.100 -0.034 0.000 0.984 23 R CB -0.667 29.600 30.300 -0.056 0.000 0.884 23 R HN 0.168 8.407 8.270 -0.051 0.000 0.447 24 Q N 0.269 120.057 119.800 -0.020 0.000 1.975 24 Q HA -0.294 4.041 4.340 -0.008 0.000 0.205 24 Q C 2.159 178.158 176.000 -0.001 0.000 0.990 24 Q CA 4.058 59.856 55.803 -0.008 0.000 0.845 24 Q CB -0.451 28.284 28.738 -0.004 0.000 0.913 24 Q HN 0.331 8.585 8.270 -0.027 0.000 0.420 25 R N -1.279 119.222 120.500 0.001 0.000 2.080 25 R HA -0.386 3.962 4.340 0.013 0.000 0.236 25 R C 2.481 178.788 176.300 0.012 0.000 1.137 25 R CA 3.341 59.446 56.100 0.008 0.000 0.943 25 R CB -0.147 30.157 30.300 0.006 0.000 0.846 25 R HN -0.300 7.969 8.270 -0.002 0.000 0.431 26 R N -1.913 118.590 120.500 0.005 0.000 2.139 26 R HA -0.290 4.055 4.340 0.009 0.000 0.243 26 R C 2.384 178.692 176.300 0.013 0.000 1.145 26 R CA 2.591 58.695 56.100 0.007 0.000 0.976 26 R CB -0.797 29.503 30.300 -0.001 0.000 0.866 26 R HN -0.539 7.730 8.270 -0.000 0.000 0.449 27 c N 1.243 119.849 118.600 0.011 0.000 2.466 27 c HA -0.334 4.246 4.570 0.017 0.000 0.278 27 c C 1.582 175.694 174.090 0.037 0.000 1.288 27 c CA 2.973 59.312 56.329 0.017 0.000 1.722 27 c CB -1.640 40.873 42.510 0.006 0.000 2.017 27 c HN 0.260 8.278 8.230 0.005 0.215 0.488 28 Q N -0.432 119.392 119.800 0.039 0.000 2.152 28 Q HA -0.482 3.905 4.340 0.077 0.000 0.206 28 Q C 2.964 179.026 176.000 0.103 0.000 0.985 28 Q CA 3.601 59.447 55.803 0.072 0.000 0.863 28 Q CB -0.301 28.472 28.738 0.059 0.000 0.904 28 Q HN -0.050 8.155 8.270 0.025 0.080 0.422 29 Q N -1.869 117.968 119.800 0.062 0.000 2.137 29 Q HA -0.161 4.211 4.340 0.053 0.000 0.198 29 Q C 2.678 178.706 176.000 0.047 0.000 0.960 29 Q CA 2.447 58.279 55.803 0.049 0.000 0.847 29 Q CB 0.146 28.901 28.738 0.028 0.000 0.915 29 Q HN -0.621 7.659 8.270 0.045 0.017 0.448 30 V N 1.277 121.219 119.914 0.045 0.000 2.270 30 V HA -0.525 3.612 4.120 0.028 0.000 0.245 30 V C 1.855 177.985 176.094 0.060 0.000 1.043 30 V CA 4.694 67.018 62.300 0.040 0.000 1.014 30 V CB -0.137 31.704 31.823 0.030 0.000 0.645 30 V HN -0.482 7.642 8.190 0.042 0.091 0.447 31 c N -2.220 116.437 118.600 0.095 0.000 2.422 31 c HA -0.315 4.322 4.570 0.111 0.000 0.279 31 c C 2.543 176.752 174.090 0.198 0.000 1.305 31 c CA 3.195 59.615 56.329 0.152 0.000 1.757 31 c CB -2.506 40.105 42.510 0.169 0.000 1.962 31 c HN 0.306 8.589 8.230 0.088 0.000 0.499 32 E N -0.140 120.161 120.200 0.168 0.000 2.046 32 E HA -0.369 3.856 4.350 -0.208 0.000 0.190 32 E C 1.788 178.354 176.600 -0.057 0.000 0.982 32 E CA 2.956 59.345 56.400 -0.019 0.000 0.800 32 E CB -0.320 29.369 29.700 -0.019 0.000 0.756 32 E HN -0.485 7.878 8.360 0.170 0.099 0.449 33 K N -0.579 119.816 120.400 -0.009 0.000 2.113 33 K HA -0.384 3.918 4.320 -0.030 0.000 0.208 33 K C 2.629 179.219 176.600 -0.015 0.000 1.047 33 K CA 3.215 59.493 56.287 -0.015 0.000 0.928 33 K CB -0.120 32.380 32.500 -0.000 0.000 0.716 33 K HN 0.008 8.269 8.250 0.018 0.000 0.446 34 R N -2.255 118.248 120.500 0.004 0.000 2.075 34 R HA -0.292 4.050 4.340 0.004 0.000 0.232 34 R C 2.607 178.903 176.300 -0.006 0.000 1.126 34 R CA 2.852 58.957 56.100 0.008 0.000 0.963 34 R CB -0.146 30.172 30.300 0.031 0.000 0.858 34 R HN -0.624 7.648 8.270 0.022 0.011 0.435 35 L N 0.182 121.391 121.223 -0.024 0.000 1.976 35 L HA -0.293 4.036 4.340 -0.019 0.000 0.209 35 L C 0.951 177.774 176.870 -0.079 0.000 1.071 35 L CA 3.439 58.242 54.840 -0.061 0.000 0.746 35 L CB -0.144 41.810 42.059 -0.175 0.000 0.890 35 L HN -0.572 7.562 8.230 -0.016 0.086 0.432 36 R N -2.770 117.668 120.500 -0.103 0.000 2.117 36 R HA -0.460 3.826 4.340 -0.089 0.000 0.243 36 R C 2.340 178.612 176.300 -0.048 0.000 1.143 36 R CA 3.320 59.371 56.100 -0.082 0.000 0.968 36 R CB -0.846 29.406 30.300 -0.081 0.000 0.863 36 R HN 0.187 8.381 8.270 -0.127 0.000 0.444 37 E N -2.671 117.507 120.200 -0.036 0.000 2.208 37 E HA -0.219 4.118 4.350 -0.021 0.000 0.193 37 E C 0.875 177.465 176.600 -0.017 0.000 0.988 37 E CA 2.007 58.394 56.400 -0.022 0.000 0.828 37 E CB -0.209 29.483 29.700 -0.014 0.000 0.763 37 E HN -0.455 7.866 8.360 -0.038 0.016 0.478 38 R N -1.466 119.024 120.500 -0.018 0.000 2.057 38 R HA -0.196 4.139 4.340 -0.007 0.000 0.224 38 R C 1.475 177.766 176.300 -0.014 0.000 1.136 38 R CA 1.732 57.826 56.100 -0.011 0.000 0.968 38 R CB 0.274 30.571 30.300 -0.005 0.000 0.863 38 R HN -0.386 7.709 8.270 -0.024 0.161 0.433 39 E N -2.855 117.331 120.200 -0.023 0.000 2.209 39 E HA -0.188 4.301 4.350 -0.016 -0.148 0.196 39 E C 1.235 177.823 176.600 -0.020 0.000 0.993 39 E CA 1.692 58.079 56.400 -0.023 0.000 0.819 39 E CB -0.097 29.582 29.700 -0.035 0.000 0.745 39 E HN -0.197 8.144 8.360 -0.031 0.000 0.477 40 G N -0.816 107.971 108.800 -0.022 0.000 2.857 40 G HA2 0.230 4.180 3.960 -0.017 0.000 0.326 40 G HA3 0.230 4.178 3.960 -0.020 0.000 0.326 40 G C -0.660 174.232 174.900 -0.013 0.000 0.950 40 G CA -0.910 44.179 45.100 -0.018 0.000 1.400 40 G HN -0.563 7.679 8.290 -0.025 0.034 0.473 41 R N 1.942 122.436 120.500 -0.010 0.000 2.073 41 R HA -0.128 4.208 4.340 -0.007 0.000 0.229 41 R C 0.239 176.535 176.300 -0.007 0.000 1.120 41 R CA 1.753 57.849 56.100 -0.007 0.000 0.967 41 R CB 0.526 30.822 30.300 -0.006 0.000 0.862 41 R HN -0.193 8.071 8.270 -0.010 0.000 0.436 42 R N -1.744 118.752 120.500 -0.007 0.000 2.868 42 R HA 0.136 4.472 4.340 -0.007 0.000 0.262 42 R C -1.519 174.777 176.300 -0.007 0.000 1.163 42 R CA -0.053 56.043 56.100 -0.007 0.000 1.105 42 R CB 0.489 30.785 30.300 -0.005 0.000 1.270 42 R HN -0.200 8.065 8.270 -0.008 0.000 0.437 43 E N 0.000 120.195 120.200 -0.008 0.000 2.725 43 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 43 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 43 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 43 E HN 0.000 8.355 8.360 -0.008 0.000 0.440