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 1axh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPTcIPSGQP cPYNENccSQ ScTFKENENG NTVKRcD 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 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 1 S C 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 P HA 0.322 4.739 4.420 -0.005 0.000 0.237 2 P C -1.241 176.058 177.300 -0.001 0.000 1.788 2 P CA -0.121 62.978 63.100 -0.003 0.000 1.061 2 P CB -0.668 31.032 31.700 -0.001 0.000 1.967 3 T N 2.929 117.481 114.554 -0.002 0.000 2.923 3 T HA 0.149 4.500 4.350 0.001 0.000 0.282 3 T C -0.202 174.497 174.700 -0.002 0.000 1.137 3 T CA -1.355 60.745 62.100 -0.001 0.000 0.958 3 T CB 1.137 70.004 68.868 -0.001 0.000 1.961 3 T HN -0.301 7.889 8.240 -0.004 0.047 0.586 4 c N -1.206 117.393 118.600 -0.001 0.000 2.727 4 c HA -0.103 4.468 4.570 0.001 0.000 0.401 4 c C 0.689 174.773 174.090 -0.009 0.000 1.294 4 c CA -1.510 54.818 56.329 -0.002 0.000 2.134 4 c CB -0.009 42.501 42.510 0.000 0.000 2.724 4 c HN -0.033 8.197 8.230 -0.000 0.000 0.677 5 I N 3.509 124.070 120.570 -0.015 0.000 2.452 5 I HA 0.252 4.407 4.170 -0.024 0.000 0.287 5 I C -1.511 174.592 176.117 -0.023 0.000 1.079 5 I CA -1.644 59.641 61.300 -0.025 0.000 1.387 5 I CB 0.167 38.143 38.000 -0.041 0.000 1.404 5 I HN 0.106 8.308 8.210 -0.013 0.000 0.522 6 P HA 0.176 4.587 4.420 -0.015 0.000 0.276 6 P C -0.615 176.671 177.300 -0.022 0.000 1.244 6 P CA -0.691 62.398 63.100 -0.018 0.000 0.801 6 P CB 0.699 32.390 31.700 -0.015 0.000 1.006 7 S N 0.736 116.425 115.700 -0.018 0.000 2.558 7 S HA -0.459 4.026 4.470 -0.024 -0.029 0.293 7 S C 1.368 175.956 174.600 -0.021 0.000 1.292 7 S CA 2.065 60.254 58.200 -0.020 0.000 1.063 7 S CB -0.184 63.008 63.200 -0.014 0.000 0.831 7 S HN 0.062 8.363 8.310 -0.015 0.000 0.499 8 G N 6.568 115.353 108.800 -0.025 0.000 2.241 8 G HA2 -0.454 3.493 3.960 -0.023 0.000 0.244 8 G HA3 -0.454 3.495 3.960 -0.019 0.000 0.244 8 G C -0.769 174.112 174.900 -0.032 0.000 0.998 8 G CA -0.117 44.968 45.100 -0.024 0.000 0.621 8 G HN 0.099 8.372 8.290 -0.028 0.000 0.519 9 Q N 1.268 121.046 119.800 -0.037 0.000 2.221 9 Q HA 0.398 4.714 4.340 -0.040 0.000 0.242 9 Q C -2.221 173.740 176.000 -0.065 0.000 0.940 9 Q CA -3.118 52.658 55.803 -0.044 0.000 0.896 9 Q CB 1.130 29.844 28.738 -0.039 0.000 1.226 9 Q HN -0.398 7.749 8.270 -0.035 0.102 0.463 10 P HA 0.078 4.571 4.420 -0.124 -0.147 0.282 10 P C -1.245 175.978 177.300 -0.129 0.000 1.262 10 P CA -0.483 62.552 63.100 -0.108 0.000 0.773 10 P CB 0.042 31.684 31.700 -0.096 0.000 0.879 11 c N 3.055 121.552 118.600 -0.172 0.000 2.456 11 c HA 0.469 4.940 4.570 -0.165 0.000 0.325 11 c C -1.903 172.006 174.090 -0.301 0.000 1.217 11 c CA -3.853 52.361 56.329 -0.191 0.000 1.687 11 c CB 1.822 44.247 42.510 -0.142 0.000 2.270 11 c HN 0.049 8.048 8.230 -0.193 0.116 0.499 12 P HA -0.009 4.053 4.420 -0.598 0.000 0.217 12 P C -1.823 174.919 177.300 -0.930 0.000 1.154 12 P CA 1.284 63.905 63.100 -0.798 0.000 0.841 12 P CB 0.764 31.792 31.700 -1.120 0.000 0.790 13 Y N -7.904 112.363 120.300 -0.056 0.000 2.615 13 Y HA 0.089 4.614 4.550 -0.041 0.000 0.341 13 Y C -0.405 175.472 175.900 -0.039 0.000 1.089 13 Y CA -2.223 55.853 58.100 -0.039 0.000 1.049 13 Y CB 1.854 40.304 38.460 -0.017 0.000 1.296 13 Y HN -0.833 7.231 8.280 -0.360 0.000 0.470 14 N N 0.143 118.927 118.700 0.140 0.000 2.573 14 N HA -0.245 4.514 4.740 0.032 0.000 0.187 14 N C 0.702 176.254 175.510 0.071 0.000 1.107 14 N CA 1.200 54.291 53.050 0.068 0.000 0.918 14 N CB -0.074 38.446 38.487 0.055 0.000 0.966 14 N HN 0.409 8.893 8.380 0.172 0.000 0.448 15 E N -3.251 117.017 120.200 0.113 0.000 2.465 15 E HA -0.069 4.310 4.350 0.048 0.000 0.191 15 E C -0.257 176.396 176.600 0.090 0.000 1.053 15 E CA 0.458 56.906 56.400 0.079 0.000 0.869 15 E CB -0.491 29.239 29.700 0.050 0.000 0.977 15 E HN 0.117 8.514 8.360 0.186 0.074 0.483 16 N N -2.142 116.615 118.700 0.095 0.000 2.160 16 N HA 0.137 4.912 4.740 0.059 0.000 0.226 16 N C -2.221 173.299 175.510 0.016 0.000 1.256 16 N CA -0.602 52.486 53.050 0.063 0.000 0.890 16 N CB 1.874 40.407 38.487 0.078 0.000 1.116 16 N HN -0.446 7.809 8.380 0.095 0.182 0.517 17 c N -0.847 117.760 118.600 0.012 0.000 2.405 17 c HA 0.152 4.711 4.570 -0.018 0.000 0.365 17 c C 1.419 175.508 174.090 -0.001 0.000 1.233 17 c CA 1.369 57.694 56.329 -0.006 0.000 2.230 17 c CB 0.597 43.101 42.510 -0.010 0.000 2.443 17 c HN -0.675 7.571 8.230 0.026 0.000 0.556 18 c N 5.122 123.718 118.600 -0.007 0.000 2.440 18 c HA -0.227 4.343 4.570 -0.001 0.000 0.278 18 c C 1.465 175.553 174.090 -0.002 0.000 1.295 18 c CA 2.490 58.817 56.329 -0.004 0.000 1.738 18 c CB -0.809 41.697 42.510 -0.007 0.000 1.987 18 c HN 0.763 8.985 8.230 -0.013 0.000 0.492 19 S N -0.733 114.965 115.700 -0.003 0.000 2.575 19 S HA -0.130 4.339 4.470 -0.000 0.000 0.215 19 S C 0.081 174.682 174.600 0.002 0.000 0.966 19 S CA 1.427 59.626 58.200 -0.001 0.000 0.911 19 S CB 0.858 64.056 63.200 -0.003 0.000 0.780 19 S HN -0.301 7.991 8.310 -0.007 0.014 0.514 20 Q N -4.883 114.919 119.800 0.004 0.000 2.416 20 Q HA -0.362 4.170 4.340 0.014 -0.184 0.235 20 Q C -1.589 174.417 176.000 0.010 0.000 0.773 20 Q CA 1.801 57.610 55.803 0.010 0.000 1.286 20 Q CB -2.165 26.579 28.738 0.010 0.000 1.556 20 Q HN 0.401 8.528 8.270 0.002 0.143 0.650 21 S N -0.211 115.491 115.700 0.004 0.000 2.601 21 S HA 0.198 4.674 4.470 0.011 0.000 0.312 21 S C -2.065 172.531 174.600 -0.007 0.000 1.107 21 S CA -0.989 57.214 58.200 0.004 0.000 1.129 21 S CB 0.808 64.011 63.200 0.004 0.000 0.982 21 S HN -0.437 7.802 8.310 -0.000 0.071 0.469 22 c N 5.787 124.382 118.600 -0.008 0.000 2.370 22 c HA 0.769 5.450 4.570 -0.057 -0.145 0.354 22 c C -0.200 173.870 174.090 -0.032 0.000 1.218 22 c CA -0.804 55.501 56.329 -0.041 0.000 2.154 22 c CB 2.298 44.775 42.510 -0.055 0.000 2.391 22 c HN 0.712 8.946 8.230 0.007 0.000 0.540 23 T N 2.022 116.535 114.554 -0.068 0.000 2.804 23 T HA 0.262 4.639 4.350 0.045 0.000 0.290 23 T C -2.105 172.546 174.700 -0.081 0.000 1.099 23 T CA -1.906 60.186 62.100 -0.014 0.000 1.011 23 T CB 2.568 71.443 68.868 0.012 0.000 1.291 23 T HN 0.571 8.747 8.240 -0.107 0.000 0.523 24 F N 0.719 120.667 119.950 -0.003 0.000 2.460 24 F HA 0.536 5.259 4.527 -0.010 -0.202 0.341 24 F C -0.698 175.099 175.800 -0.006 0.000 1.130 24 F CA -0.926 57.071 58.000 -0.006 0.000 0.962 24 F CB 2.491 41.490 39.000 -0.002 0.000 1.171 24 F HN 0.176 8.600 8.300 0.206 0.000 0.436 25 K N 4.715 125.224 120.400 0.182 0.000 2.267 25 K HA 0.411 4.798 4.320 0.112 0.000 0.246 25 K C -1.712 174.964 176.600 0.126 0.000 0.954 25 K CA -1.640 54.717 56.287 0.116 0.000 0.824 25 K CB 3.706 36.234 32.500 0.045 0.000 1.167 25 K HN 0.447 8.758 8.250 0.101 0.000 0.431 26 E N 1.309 121.559 120.200 0.082 0.000 2.301 26 E HA 0.204 4.752 4.350 0.085 -0.146 0.275 26 E C 0.405 177.031 176.600 0.043 0.000 1.030 26 E CA -0.559 55.880 56.400 0.065 0.000 0.852 26 E CB 1.724 31.450 29.700 0.042 0.000 1.060 26 E HN 0.358 8.757 8.360 0.066 0.000 0.401 27 N N 6.296 125.019 118.700 0.039 0.000 2.593 27 N HA 0.026 4.778 4.740 0.020 0.000 0.304 27 N C 0.184 175.705 175.510 0.018 0.000 1.296 27 N CA -0.742 52.322 53.050 0.025 0.000 0.950 27 N CB 0.202 38.703 38.487 0.023 0.000 1.127 27 N HN 0.140 8.548 8.380 0.047 0.000 0.587 28 E N -1.575 118.632 120.200 0.012 0.000 2.318 28 E HA -0.069 4.286 4.350 0.009 0.000 0.193 28 E C 0.877 177.482 176.600 0.009 0.000 0.998 28 E CA 1.012 57.417 56.400 0.009 0.000 0.859 28 E CB 0.042 29.745 29.700 0.006 0.000 0.812 28 E HN 0.125 8.491 8.360 0.011 0.000 0.492 29 N N -1.479 117.227 118.700 0.010 0.000 2.520 29 N HA -0.102 4.642 4.740 0.007 0.000 0.185 29 N C -0.541 174.975 175.510 0.010 0.000 1.068 29 N CA 0.469 53.525 53.050 0.010 0.000 0.911 29 N CB -0.031 38.463 38.487 0.011 0.000 0.961 29 N HN 0.048 8.402 8.380 0.012 0.033 0.446 30 G N -4.021 104.786 108.800 0.012 0.000 2.144 30 G HA2 -0.355 3.611 3.960 0.010 0.000 0.218 30 G HA3 -0.355 3.609 3.960 0.007 0.000 0.218 30 G C -0.776 174.132 174.900 0.013 0.000 0.988 30 G CA -0.147 44.959 45.100 0.010 0.000 0.659 30 G HN -0.152 8.083 8.290 0.014 0.064 0.522 31 N N -1.350 117.363 118.700 0.022 0.000 2.725 31 N HA 0.353 5.105 4.740 0.020 0.000 0.312 31 N C -1.732 173.810 175.510 0.054 0.000 1.295 31 N CA -0.567 52.501 53.050 0.031 0.000 0.914 31 N CB 1.923 40.432 38.487 0.037 0.000 1.177 31 N HN -0.409 7.942 8.380 0.023 0.044 0.601 32 T N 0.162 114.769 114.554 0.089 0.000 3.011 32 T HA 0.417 5.106 4.350 0.163 -0.241 0.303 32 T C -1.491 173.440 174.700 0.384 0.000 0.997 32 T CA -0.563 61.645 62.100 0.179 0.000 1.007 32 T CB 0.686 69.603 68.868 0.081 0.000 1.017 32 T HN 0.045 8.333 8.240 0.081 0.000 0.443 33 V N 6.922 127.028 119.914 0.320 0.000 3.229 33 V HA 0.371 4.658 4.120 0.278 0.000 0.310 33 V C -1.987 173.885 176.094 -0.371 0.000 1.206 33 V CA -3.186 59.185 62.300 0.119 0.000 1.051 33 V CB 2.918 34.736 31.823 -0.007 0.000 1.183 33 V HN 0.706 9.127 8.190 0.219 -0.100 0.466 34 K N -0.471 119.524 120.400 -0.676 0.000 2.221 34 K HA 0.813 4.811 4.320 -0.865 -0.197 0.258 34 K C -0.231 176.153 176.600 -0.361 0.000 0.944 34 K CA -1.031 54.780 56.287 -0.793 0.000 0.823 34 K CB 2.395 34.321 32.500 -0.957 0.000 1.113 34 K HN 0.235 8.209 8.250 -0.460 0.000 0.431 35 R N 1.788 122.140 120.500 -0.247 0.000 3.084 35 R HA 0.602 5.017 4.340 -0.145 -0.162 0.234 35 R C -1.609 174.622 176.300 -0.115 0.000 1.433 35 R CA -1.364 54.649 56.100 -0.145 0.000 1.053 35 R CB 4.472 34.718 30.300 -0.090 0.000 1.449 35 R HN 0.352 8.370 8.270 -0.250 0.102 0.505 36 c N -1.154 117.401 118.600 -0.076 0.000 2.376 36 c HA 0.749 5.285 4.570 -0.057 0.000 0.335 36 c C -0.315 173.755 174.090 -0.035 0.000 1.229 36 c CA -1.321 54.976 56.329 -0.053 0.000 1.867 36 c CB 1.330 43.813 42.510 -0.045 0.000 2.319 36 c HN 0.123 8.312 8.230 -0.068 0.000 0.515 37 D N 0.000 120.386 120.400 -0.024 0.000 6.856 37 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 37 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 37 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 37 D HN 0.000 8.356 8.370 -0.024 0.000 0.683