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 2o7h_1_D DATA FIRST_RESID 0 DATA SEQUENCE SRMKQLEDKV EELLSKNYHL ENRVARLEKL VG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.002 0.000 1.055 0 S CA 0.000 58.201 58.200 0.001 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1 R N 1.979 122.480 120.500 0.002 0.000 2.120 1 R HA -0.099 4.241 4.340 0.000 0.000 0.234 1 R C 2.058 178.359 176.300 0.002 0.000 1.123 1 R CA 2.000 58.101 56.100 0.002 0.000 0.975 1 R CB -0.209 30.092 30.300 0.002 0.000 0.866 1 R HN 0.706 nan 8.270 nan 0.000 0.446 2 M N 0.792 120.393 119.600 0.002 0.000 2.156 2 M HA -0.117 4.363 4.480 0.000 0.000 0.264 2 M C 2.004 178.305 176.300 0.002 0.000 1.067 2 M CA 1.675 56.976 55.300 0.001 0.000 1.131 2 M CB -0.024 32.577 32.600 0.001 0.000 1.368 2 M HN -0.151 nan 8.290 nan 0.000 0.416 3 K N -0.520 119.881 120.400 0.002 0.000 2.057 3 K HA -0.219 4.101 4.320 0.000 0.000 0.207 3 K C 1.975 178.577 176.600 0.003 0.000 1.049 3 K CA 1.862 58.150 56.287 0.002 0.000 0.931 3 K CB -0.151 32.350 32.500 0.002 0.000 0.714 3 K HN 0.500 nan 8.250 nan 0.000 0.440 4 Q N 0.251 120.053 119.800 0.003 0.000 2.124 4 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 4 Q C 2.073 178.076 176.000 0.005 0.000 0.977 4 Q CA 1.172 56.977 55.803 0.004 0.000 0.850 4 Q CB -0.044 28.696 28.738 0.004 0.000 0.901 4 Q HN 0.211 nan 8.270 nan 0.000 0.429 5 L N 1.042 122.267 121.223 0.004 0.000 2.072 5 L HA -0.137 4.204 4.340 0.000 0.000 0.205 5 L C 1.772 178.645 176.870 0.004 0.000 1.079 5 L CA 1.796 56.638 54.840 0.004 0.000 0.752 5 L CB -0.307 41.754 42.059 0.003 0.000 0.906 5 L HN 0.141 nan 8.230 nan 0.000 0.436 6 E N -0.666 119.536 120.200 0.003 0.000 2.110 6 E HA -0.224 4.126 4.350 0.000 0.000 0.193 6 E C 1.693 178.295 176.600 0.004 0.000 0.988 6 E CA 1.329 57.730 56.400 0.002 0.000 0.804 6 E CB -0.059 29.641 29.700 0.001 0.000 0.745 6 E HN 0.514 nan 8.360 nan 0.000 0.458 7 D N 0.545 120.948 120.400 0.005 0.000 2.117 7 D HA -0.104 4.536 4.640 0.000 0.000 0.198 7 D C 1.690 177.996 176.300 0.010 0.000 0.982 7 D CA 0.993 54.997 54.000 0.007 0.000 0.828 7 D CB -0.046 40.758 40.800 0.007 0.000 0.967 7 D HN 0.070 nan 8.370 nan 0.000 0.464 8 K N 0.324 120.730 120.400 0.009 0.000 2.097 8 K HA -0.053 4.267 4.320 0.000 0.000 0.206 8 K C 2.142 178.750 176.600 0.013 0.000 1.049 8 K CA 0.488 56.782 56.287 0.012 0.000 0.933 8 K CB -0.059 32.448 32.500 0.010 0.000 0.717 8 K HN -0.007 nan 8.250 nan 0.000 0.442 9 V N 1.954 121.874 119.914 0.010 0.000 2.343 9 V HA -0.220 3.900 4.120 0.000 0.000 0.247 9 V C 2.185 178.285 176.094 0.010 0.000 1.051 9 V CA 1.710 64.015 62.300 0.009 0.000 1.036 9 V CB -0.342 31.484 31.823 0.006 0.000 0.654 9 V HN 0.285 nan 8.190 nan 0.000 0.451 10 E N -0.067 120.138 120.200 0.008 0.000 2.077 10 E HA -0.251 4.099 4.350 0.000 0.000 0.193 10 E C 2.193 178.804 176.600 0.018 0.000 0.989 10 E CA 1.413 57.818 56.400 0.007 0.000 0.800 10 E CB -0.340 29.362 29.700 0.004 0.000 0.746 10 E HN 0.751 nan 8.360 nan 0.000 0.452 11 E N 0.601 120.815 120.200 0.024 0.000 2.118 11 E HA -0.171 4.180 4.350 0.000 0.000 0.195 11 E C 2.227 178.854 176.600 0.044 0.000 0.992 11 E CA 0.705 57.127 56.400 0.036 0.000 0.804 11 E CB -0.033 29.685 29.700 0.031 0.000 0.741 11 E HN 0.192 nan 8.360 nan 0.000 0.458 12 L N 0.374 121.617 121.223 0.033 0.000 2.072 12 L HA -0.142 4.198 4.340 0.000 0.000 0.205 12 L C 2.569 179.462 176.870 0.039 0.000 1.079 12 L CA 0.546 55.407 54.840 0.035 0.000 0.752 12 L CB -0.221 41.852 42.059 0.024 0.000 0.906 12 L HN 0.216 nan 8.230 nan 0.000 0.436 13 L N -1.191 120.049 121.223 0.029 0.000 2.079 13 L HA -0.244 4.096 4.340 0.000 0.000 0.210 13 L C 2.774 179.670 176.870 0.042 0.000 1.081 13 L CA 1.278 56.133 54.840 0.026 0.000 0.752 13 L CB -0.500 41.562 42.059 0.004 0.000 0.896 13 L HN 0.204 nan 8.230 nan 0.000 0.433 14 S N -0.637 115.093 115.700 0.050 0.000 2.371 14 S HA -0.121 4.349 4.470 0.000 0.000 0.224 14 S C 2.042 176.731 174.600 0.148 0.000 1.029 14 S CA 0.945 59.194 58.200 0.082 0.000 0.978 14 S CB 0.034 63.292 63.200 0.096 0.000 0.833 14 S HN 0.273 nan 8.310 nan 0.000 0.466 15 K N 1.148 121.625 120.400 0.128 0.000 2.097 15 K HA -0.082 4.238 4.320 0.000 0.000 0.206 15 K C 1.983 178.644 176.600 0.101 0.000 1.049 15 K CA 1.384 57.749 56.287 0.130 0.000 0.933 15 K CB -0.533 32.016 32.500 0.081 0.000 0.717 15 K HN 0.378 nan 8.250 nan 0.000 0.442 16 N N 0.786 119.533 118.700 0.078 0.000 2.120 16 N HA -0.220 4.520 4.740 0.000 0.000 0.188 16 N C 1.802 177.349 175.510 0.061 0.000 1.024 16 N CA 1.163 54.249 53.050 0.059 0.000 0.852 16 N CB -0.287 38.231 38.487 0.052 0.000 1.003 16 N HN 0.202 nan 8.380 nan 0.000 0.424 17 Y N 0.608 120.868 120.300 -0.066 0.000 2.097 17 Y HA -0.227 4.322 4.550 -0.000 0.000 0.282 17 Y C 2.309 178.135 175.900 -0.124 0.000 1.152 17 Y CA 2.079 60.100 58.100 -0.131 0.000 1.136 17 Y CB -0.784 37.538 38.460 -0.230 0.000 0.975 17 Y HN 0.286 nan 8.280 nan 0.000 0.498 18 H N -0.167 118.811 119.070 -0.154 0.000 2.353 18 H HA -0.155 4.402 4.556 0.001 0.000 0.300 18 H C 2.573 177.795 175.328 -0.177 0.000 1.090 18 H CA 1.699 57.603 56.048 -0.240 0.000 1.327 18 H CB -0.543 29.185 29.762 -0.058 0.000 1.383 18 H HN 0.396 nan 8.280 nan 0.000 0.508 19 L N 0.693 121.929 121.223 0.022 0.000 2.027 19 L HA -0.167 4.173 4.340 0.000 0.000 0.206 19 L C 2.562 179.408 176.870 -0.039 0.000 1.074 19 L CA 1.339 56.179 54.840 -0.001 0.000 0.745 19 L CB -0.237 41.832 42.059 0.016 0.000 0.898 19 L HN 0.291 nan 8.230 nan 0.000 0.433 20 E N -0.054 120.109 120.200 -0.062 0.000 2.085 20 E HA -0.268 4.082 4.350 0.000 0.000 0.194 20 E C 1.791 178.334 176.600 -0.096 0.000 0.994 20 E CA 1.497 57.858 56.400 -0.066 0.000 0.801 20 E CB 0.108 29.778 29.700 -0.050 0.000 0.743 20 E HN 0.479 nan 8.360 nan 0.000 0.453 21 N N 0.566 119.161 118.700 -0.175 0.000 2.149 21 N HA -0.160 4.580 4.740 0.000 0.000 0.188 21 N C 1.764 177.223 175.510 -0.085 0.000 1.019 21 N CA 1.135 54.087 53.050 -0.162 0.000 0.857 21 N CB -0.281 38.046 38.487 -0.266 0.000 0.997 21 N HN 0.210 nan 8.380 nan 0.000 0.426 22 R N 0.207 120.667 120.500 -0.066 0.000 2.075 22 R HA 0.026 4.366 4.340 0.000 0.000 0.232 22 R C 2.168 178.450 176.300 -0.031 0.000 1.126 22 R CA 0.675 56.751 56.100 -0.039 0.000 0.963 22 R CB -0.335 29.948 30.300 -0.028 0.000 0.858 22 R HN 0.022 nan 8.270 nan 0.000 0.435 23 V N 1.088 120.983 119.914 -0.032 0.000 2.295 23 V HA -0.258 3.862 4.120 0.000 0.000 0.246 23 V C 2.444 178.525 176.094 -0.022 0.000 1.049 23 V CA 2.026 64.312 62.300 -0.023 0.000 1.024 23 V CB -0.766 31.045 31.823 -0.020 0.000 0.648 23 V HN 0.419 nan 8.190 nan 0.000 0.447 24 A N -0.079 122.724 122.820 -0.030 0.000 1.908 24 A HA -0.300 4.020 4.320 0.000 0.000 0.218 24 A C 2.392 179.964 177.584 -0.020 0.000 1.181 24 A CA 2.266 54.288 52.037 -0.025 0.000 0.627 24 A CB -0.632 18.350 19.000 -0.031 0.000 0.818 24 A HN 0.497 nan 8.150 nan 0.000 0.445 25 R N -0.502 119.984 120.500 -0.024 0.000 2.091 25 R HA -0.111 4.229 4.340 0.000 0.000 0.238 25 R C 1.971 178.263 176.300 -0.014 0.000 1.136 25 R CA 1.713 57.802 56.100 -0.018 0.000 0.959 25 R CB -0.396 29.891 30.300 -0.020 0.000 0.856 25 R HN 0.550 nan 8.270 nan 0.000 0.437 26 L N 0.146 121.360 121.223 -0.014 0.000 2.056 26 L HA -0.127 4.213 4.340 0.000 0.000 0.207 26 L C 2.286 179.151 176.870 -0.009 0.000 1.078 26 L CA 1.423 56.256 54.840 -0.011 0.000 0.749 26 L CB -0.388 41.664 42.059 -0.011 0.000 0.901 26 L HN 0.261 nan 8.230 nan 0.000 0.433 27 E N -0.088 120.106 120.200 -0.009 0.000 2.118 27 E HA -0.230 4.120 4.350 0.000 0.000 0.195 27 E C 2.178 178.774 176.600 -0.006 0.000 0.992 27 E CA 0.956 57.352 56.400 -0.007 0.000 0.804 27 E CB 0.053 29.748 29.700 -0.007 0.000 0.741 27 E HN 0.234 nan 8.360 nan 0.000 0.458 28 K N 0.565 120.961 120.400 -0.007 0.000 2.057 28 K HA -0.130 4.190 4.320 0.000 0.000 0.206 28 K C 2.206 178.804 176.600 -0.004 0.000 1.050 28 K CA 0.621 56.904 56.287 -0.005 0.000 0.935 28 K CB -0.399 32.097 32.500 -0.006 0.000 0.715 28 K HN 0.112 nan 8.250 nan 0.000 0.439 29 L N 0.717 121.937 121.223 -0.005 0.000 2.044 29 L HA -0.114 4.226 4.340 0.000 0.000 0.205 29 L C 2.125 178.993 176.870 -0.004 0.000 1.075 29 L CA 1.370 56.207 54.840 -0.005 0.000 0.747 29 L CB -0.467 41.589 42.059 -0.005 0.000 0.903 29 L HN -0.160 nan 8.230 nan 0.000 0.435 30 V N -0.164 119.747 119.914 -0.004 0.000 2.270 30 V HA 0.233 4.353 4.120 0.000 0.000 0.245 30 V C 1.313 177.405 176.094 -0.003 0.000 1.043 30 V CA 1.172 63.469 62.300 -0.004 0.000 1.014 30 V CB -1.312 30.509 31.823 -0.004 0.000 0.645 30 V HN 0.746 nan 8.190 nan 0.000 0.447 31 G N 0.000 108.798 108.800 -0.003 0.000 0.000 31 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 31 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 31 G HN 0.000 nan 8.290 nan 0.000 0.000