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 2crd_1_A DATA FIRST_RESID 2 DATA SEQUENCE FTNVScTTSK EcWSVcQRLH NTSRGKcMNK KcRcYS 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 2 F HA 0.000 4.498 4.527 -0.048 0.000 0.279 2 F C 0.000 175.797 175.800 -0.005 0.000 0.967 2 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 2 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 3 T N 0.119 114.779 114.554 0.176 0.000 2.909 3 T HA 0.264 4.693 4.350 0.132 0.000 0.299 3 T C -0.843 173.927 174.700 0.118 0.000 1.073 3 T CA -1.552 60.623 62.100 0.124 0.000 0.999 3 T CB 1.882 70.796 68.868 0.077 0.000 1.098 3 T HN 0.436 8.781 8.240 0.175 0.000 0.477 4 N N 0.787 119.540 118.700 0.088 0.000 2.434 4 N HA -0.175 4.612 4.740 0.080 0.000 0.196 4 N C -0.844 174.700 175.510 0.057 0.000 1.183 4 N CA 0.608 53.700 53.050 0.069 0.000 0.849 4 N CB -0.248 38.269 38.487 0.050 0.000 0.992 4 N HN 0.183 8.611 8.380 0.080 0.000 0.460 5 V N 1.333 121.282 119.914 0.058 0.000 2.461 5 V HA 0.045 4.189 4.120 0.040 0.000 0.275 5 V C -0.807 175.318 176.094 0.052 0.000 1.047 5 V CA -0.414 61.914 62.300 0.047 0.000 0.955 5 V CB 0.672 32.520 31.823 0.042 0.000 0.988 5 V HN -0.574 7.531 8.190 0.065 0.124 0.471 6 S N 6.796 122.524 115.700 0.046 0.000 2.598 6 S HA 0.119 4.622 4.470 0.054 0.000 0.267 6 S C -0.835 173.792 174.600 0.046 0.000 1.189 6 S CA -0.526 57.703 58.200 0.047 0.000 1.010 6 S CB 1.312 64.535 63.200 0.039 0.000 1.084 6 S HN 0.241 8.574 8.310 0.039 0.000 0.541 7 c N -3.119 115.506 118.600 0.043 0.000 3.293 7 c HA 0.532 5.335 4.570 0.040 -0.209 0.362 7 c C -0.868 173.242 174.090 0.033 0.000 1.539 7 c CA -1.253 55.101 56.329 0.042 0.000 1.201 7 c CB 2.969 45.511 42.510 0.053 0.000 1.770 7 c HN 0.149 8.404 8.230 0.042 0.000 0.440 8 T N -1.696 112.876 114.554 0.030 0.000 3.525 8 T HA 0.046 4.409 4.350 0.021 0.000 0.286 8 T C -1.015 173.695 174.700 0.017 0.000 0.944 8 T CA 0.473 62.586 62.100 0.021 0.000 1.063 8 T CB 0.694 69.571 68.868 0.015 0.000 1.179 8 T HN 0.165 8.425 8.240 0.034 0.000 0.493 9 T N 1.098 115.662 114.554 0.017 0.000 2.886 9 T HA 0.245 4.598 4.350 0.005 0.000 0.292 9 T C 0.922 175.634 174.700 0.020 0.000 1.012 9 T CA -1.042 61.062 62.100 0.007 0.000 0.982 9 T CB 3.665 72.526 68.868 -0.011 0.000 1.018 9 T HN -0.615 7.638 8.240 0.022 0.000 0.451 10 S N 5.450 121.163 115.700 0.021 0.000 2.441 10 S HA -0.410 4.132 4.470 0.120 0.000 0.242 10 S C 1.347 175.982 174.600 0.058 0.000 1.018 10 S CA 3.280 61.522 58.200 0.070 0.000 0.988 10 S CB -0.073 63.161 63.200 0.058 0.000 0.778 10 S HN 0.645 8.960 8.310 0.008 0.000 0.498 11 K N -0.418 119.953 120.400 -0.047 0.000 2.127 11 K HA -0.426 3.751 4.320 -0.237 0.000 0.208 11 K C 1.898 178.536 176.600 0.063 0.000 1.047 11 K CA 3.090 59.328 56.287 -0.082 0.000 0.927 11 K CB -0.467 31.988 32.500 -0.075 0.000 0.716 11 K HN 0.157 8.316 8.250 -0.054 0.059 0.450 12 E N -0.568 119.680 120.200 0.080 0.000 2.028 12 E HA -0.284 4.115 4.350 0.082 0.000 0.191 12 E C 1.997 178.686 176.600 0.148 0.000 0.988 12 E CA 3.099 59.558 56.400 0.098 0.000 0.799 12 E CB 0.003 29.743 29.700 0.066 0.000 0.755 12 E HN -0.301 8.068 8.360 0.055 0.024 0.447 13 c N -0.008 118.701 118.600 0.182 0.000 2.403 13 c HA -0.262 4.365 4.570 0.095 0.000 0.277 13 c C 2.429 176.623 174.090 0.173 0.000 1.248 13 c CA 2.742 59.166 56.329 0.158 0.000 1.762 13 c CB -2.493 40.111 42.510 0.156 0.000 2.014 13 c HN -0.487 7.850 8.230 0.178 0.000 0.486 14 W N -0.133 121.173 121.300 0.010 0.000 2.292 14 W HA -0.378 4.432 4.660 0.016 -0.141 0.330 14 W C 2.541 179.061 176.519 0.001 0.000 1.264 14 W CA 3.903 61.254 57.345 0.009 0.000 1.235 14 W CB -0.947 28.517 29.460 0.006 0.000 1.164 14 W HN -0.624 7.919 8.180 0.624 0.012 0.461 15 S N -1.145 114.709 115.700 0.256 0.000 2.370 15 S HA -0.419 4.126 4.470 0.124 0.000 0.226 15 S C 2.201 176.830 174.600 0.050 0.000 1.033 15 S CA 3.329 61.604 58.200 0.125 0.000 1.011 15 S CB -0.288 62.971 63.200 0.098 0.000 0.852 15 S HN -0.789 7.702 8.310 0.303 0.000 0.457 16 V N 2.489 122.431 119.914 0.045 0.000 2.233 16 V HA -0.532 3.577 4.120 -0.018 0.000 0.247 16 V C 1.185 177.243 176.094 -0.059 0.000 1.050 16 V CA 4.772 67.068 62.300 -0.007 0.000 1.010 16 V CB -0.418 31.412 31.823 0.011 0.000 0.637 16 V HN -0.559 7.680 8.190 0.081 0.000 0.444 17 c N -0.321 118.250 118.600 -0.048 0.000 2.388 17 c HA -0.322 4.207 4.570 -0.068 0.000 0.277 17 c C 2.538 176.570 174.090 -0.097 0.000 1.210 17 c CA 3.666 59.949 56.329 -0.077 0.000 1.743 17 c CB -2.065 40.384 42.510 -0.101 0.000 2.047 17 c HN 0.313 8.535 8.230 -0.014 0.000 0.458 18 Q N 0.276 120.028 119.800 -0.080 0.000 2.181 18 Q HA -0.295 4.158 4.340 -0.062 -0.150 0.205 18 Q C 2.007 177.971 176.000 -0.059 0.000 0.980 18 Q CA 2.448 58.215 55.803 -0.060 0.000 0.862 18 Q CB -0.799 27.921 28.738 -0.029 0.000 0.905 18 Q HN -0.009 8.218 8.270 -0.071 0.000 0.429 19 R N -0.748 119.711 120.500 -0.069 0.000 2.057 19 R HA -0.195 4.117 4.340 -0.048 0.000 0.229 19 R C 1.694 177.910 176.300 -0.140 0.000 1.136 19 R CA 2.251 58.306 56.100 -0.075 0.000 0.952 19 R CB -0.033 30.234 30.300 -0.055 0.000 0.848 19 R HN -0.486 7.737 8.270 -0.058 0.013 0.430 20 L N -2.108 118.961 121.223 -0.258 0.000 2.017 20 L HA -0.221 3.924 4.340 -0.325 0.000 0.208 20 L C 0.987 177.481 176.870 -0.626 0.000 1.073 20 L CA 2.691 57.217 54.840 -0.523 0.000 0.745 20 L CB 0.342 41.895 42.059 -0.842 0.000 0.894 20 L HN -0.040 8.052 8.230 -0.229 0.000 0.432 21 H N -5.425 113.627 119.070 -0.030 0.000 2.864 21 H HA 0.211 4.750 4.556 -0.028 0.000 0.354 21 H C -1.097 174.206 175.328 -0.040 0.000 1.208 21 H CA -2.281 53.745 56.048 -0.036 0.000 1.191 21 H CB 1.728 31.461 29.762 -0.048 0.000 1.889 21 H HN -0.070 7.975 8.280 -0.392 0.000 0.574 22 N N 2.375 121.132 118.700 0.094 0.000 3.050 22 N HA -0.123 4.623 4.740 0.010 0.000 0.289 22 N C -0.577 174.935 175.510 0.003 0.000 1.209 22 N CA 0.061 53.127 53.050 0.026 0.000 1.154 22 N CB -0.778 37.719 38.487 0.017 0.000 1.444 22 N HN 0.300 8.751 8.380 0.119 0.000 0.529 23 T N -0.914 113.630 114.554 -0.017 0.000 2.626 23 T HA 0.497 4.807 4.350 -0.067 0.000 0.279 23 T C -0.825 173.802 174.700 -0.122 0.000 0.983 23 T CA -1.721 60.338 62.100 -0.069 0.000 1.059 23 T CB 3.142 71.969 68.868 -0.069 0.000 1.396 23 T HN -0.166 8.019 8.240 -0.015 0.047 0.519 24 S N -1.603 113.955 115.700 -0.237 0.000 3.299 24 S HA 0.122 4.433 4.470 -0.265 0.000 0.213 24 S C -1.214 172.815 174.600 -0.952 0.000 0.997 24 S CA 1.350 59.319 58.200 -0.385 0.000 1.189 24 S CB 1.788 64.836 63.200 -0.253 0.000 1.106 24 S HN 0.252 8.413 8.310 -0.248 0.000 0.403 25 R N 1.951 121.988 120.500 -0.773 0.000 2.449 25 R HA -0.037 3.364 4.340 -1.565 0.000 0.296 25 R C -1.245 174.666 176.300 -0.648 0.000 1.047 25 R CA 0.822 56.392 56.100 -0.884 0.000 1.018 25 R CB 0.611 30.708 30.300 -0.339 0.000 0.962 25 R HN 0.000 8.001 8.270 -0.449 0.000 0.428 26 G N 0.454 108.792 108.800 -0.771 0.000 2.704 26 G HA2 0.692 4.700 3.960 -0.036 0.000 0.293 26 G HA3 0.692 4.498 3.960 -0.256 0.000 0.293 26 G C -2.851 172.141 174.900 0.153 0.000 1.421 26 G CA -0.361 44.610 45.100 -0.214 0.000 0.870 26 G HN -0.107 7.505 8.290 -1.131 0.000 0.492 27 K N -3.244 117.261 120.400 0.175 0.000 2.572 27 K HA 0.424 4.879 4.320 0.225 0.000 0.263 27 K C -2.380 174.297 176.600 0.128 0.000 0.932 27 K CA -1.038 55.352 56.287 0.173 0.000 0.838 27 K CB 3.100 35.656 32.500 0.094 0.000 1.366 27 K HN 0.625 8.964 8.250 0.148 0.000 0.425 28 c N 2.603 121.268 118.600 0.107 0.000 2.358 28 c HA 0.471 5.172 4.570 0.076 -0.085 0.354 28 c C -1.537 172.594 174.090 0.069 0.000 1.183 28 c CA -1.348 55.029 56.329 0.081 0.000 2.150 28 c CB 1.223 43.779 42.510 0.076 0.000 2.361 28 c HN 0.603 8.899 8.230 0.110 0.000 0.535 29 M N 4.567 124.208 119.600 0.069 0.000 2.535 29 M HA 0.437 4.954 4.480 0.061 0.000 0.314 29 M C -0.814 175.525 176.300 0.066 0.000 1.153 29 M CA -1.926 53.416 55.300 0.070 0.000 0.924 29 M CB 3.162 35.816 32.600 0.090 0.000 1.710 29 M HN 0.603 8.935 8.290 0.070 0.000 0.451 30 N N 1.514 120.248 118.700 0.057 0.000 2.182 30 N HA -0.337 4.429 4.740 0.043 0.000 0.192 30 N C 0.825 176.368 175.510 0.055 0.000 1.007 30 N CA 3.071 56.151 53.050 0.049 0.000 0.873 30 N CB -0.214 38.298 38.487 0.042 0.000 0.998 30 N HN 0.444 8.856 8.380 0.054 0.000 0.436 31 K N -2.248 118.194 120.400 0.069 0.000 2.007 31 K HA -0.154 4.201 4.320 0.059 0.000 0.206 31 K C 0.530 177.179 176.600 0.081 0.000 1.047 31 K CA 1.773 58.105 56.287 0.075 0.000 0.937 31 K CB 0.511 33.069 32.500 0.097 0.000 0.718 31 K HN -0.073 8.190 8.250 0.078 0.034 0.438 32 K N -5.783 114.674 120.400 0.096 0.000 2.614 32 K HA 0.141 4.505 4.320 0.072 0.000 0.293 32 K C -2.515 174.132 176.600 0.078 0.000 1.045 32 K CA -0.595 55.746 56.287 0.090 0.000 0.880 32 K CB 3.500 36.069 32.500 0.115 0.000 1.552 32 K HN -0.651 7.662 8.250 0.104 0.000 0.404 33 c N -0.764 117.876 118.600 0.067 0.000 2.534 33 c HA 0.115 4.724 4.570 0.066 0.000 0.385 33 c C -1.298 172.805 174.090 0.022 0.000 1.264 33 c CA 0.986 57.350 56.329 0.059 0.000 2.342 33 c CB 0.207 42.755 42.510 0.064 0.000 2.564 33 c HN 0.470 8.635 8.230 0.068 0.106 0.603 34 R N 3.209 123.706 120.500 -0.004 0.000 2.725 34 R HA 0.369 4.594 4.340 -0.192 0.000 0.277 34 R C -2.239 174.005 176.300 -0.094 0.000 0.987 34 R CA -0.834 55.181 56.100 -0.142 0.000 0.901 34 R CB 3.936 34.093 30.300 -0.238 0.000 1.207 34 R HN 0.219 8.410 8.270 0.043 0.105 0.463 35 c N 1.870 120.336 118.600 -0.223 0.000 2.399 35 c HA 0.366 4.894 4.570 -0.070 0.000 0.348 35 c C -1.024 172.849 174.090 -0.363 0.000 1.183 35 c CA -1.367 54.861 56.329 -0.168 0.000 2.023 35 c CB 1.015 43.457 42.510 -0.115 0.000 2.361 35 c HN 0.410 8.441 8.230 -0.332 0.000 0.521 36 Y N 0.005 120.200 120.300 -0.175 0.000 2.553 36 Y HA 0.241 4.710 4.550 -0.136 0.000 0.347 36 Y C -0.804 175.012 175.900 -0.141 0.000 1.019 36 Y CA -1.020 56.991 58.100 -0.148 0.000 1.032 36 Y CB 3.885 42.263 38.460 -0.136 0.000 1.284 36 Y HN 0.583 8.847 8.280 -0.026 0.000 0.466 37 S N 0.000 115.722 115.700 0.037 0.000 2.498 37 S HA 0.000 4.445 4.470 -0.041 0.000 0.327 37 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 37 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 37 S HN 0.000 8.351 8.310 0.069 0.000 0.517