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 1p00_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKLIGScVWG AVNYTSNcRA EcKRRGYKGG HcGSFANVNc WcET 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 D HA 0.000 4.821 4.640 0.302 0.000 0.175 1 D C 0.000 176.591 176.300 0.484 0.000 2.045 1 D CA 0.000 54.203 54.000 0.339 0.000 0.868 1 D CB 0.000 40.988 40.800 0.313 0.000 0.688 2 K N 2.533 123.115 120.400 0.303 0.000 2.274 2 K HA 0.397 4.819 4.320 0.171 0.000 0.262 2 K C -1.695 174.756 176.600 -0.248 0.000 0.961 2 K CA -2.268 54.064 56.287 0.075 0.000 0.833 2 K CB 1.814 34.284 32.500 -0.049 0.000 1.102 2 K HN 0.500 8.761 8.250 0.195 0.106 0.436 3 L N 8.350 129.225 121.223 -0.580 0.000 2.281 3 L HA 0.351 4.161 4.340 -1.186 -0.181 0.285 3 L C 0.238 176.794 176.870 -0.525 0.000 1.074 3 L CA -0.240 53.997 54.840 -1.004 0.000 0.817 3 L CB 0.220 41.416 42.059 -1.440 0.000 1.168 3 L HN 0.631 8.632 8.230 -0.383 0.000 0.434 4 I N 1.013 121.312 120.570 -0.452 0.000 4.323 4 I HA 0.370 4.400 4.170 -0.235 0.000 0.328 4 I C -0.825 175.155 176.117 -0.229 0.000 1.310 4 I CA -0.688 60.441 61.300 -0.285 0.000 1.186 4 I CB 1.106 38.954 38.000 -0.254 0.000 1.130 4 I HN -0.187 7.713 8.210 -0.516 0.000 0.411 5 G N -0.584 108.057 108.800 -0.266 0.000 2.435 5 G HA2 0.129 3.999 3.960 -0.149 0.000 0.228 5 G HA3 0.129 4.129 3.960 -0.129 -0.118 0.228 5 G C -2.764 172.040 174.900 -0.159 0.000 1.198 5 G CA 0.462 45.458 45.100 -0.173 0.000 0.948 5 G HN -0.875 7.197 8.290 -0.363 0.000 0.487 6 S N -0.807 114.858 115.700 -0.059 0.000 2.538 6 S HA 0.721 5.232 4.470 -0.036 -0.063 0.288 6 S C -0.645 174.017 174.600 0.104 0.000 1.108 6 S CA -1.025 57.179 58.200 0.007 0.000 0.971 6 S CB 3.021 66.246 63.200 0.042 0.000 1.041 6 S HN 0.338 8.578 8.310 -0.026 0.055 0.483 7 c N 2.416 121.080 118.600 0.108 0.000 2.293 7 c HA 0.404 5.062 4.570 0.147 0.000 0.380 7 c C -0.602 173.701 174.090 0.355 0.000 1.343 7 c CA -2.157 54.285 56.329 0.189 0.000 1.754 7 c CB -1.996 40.565 42.510 0.084 0.000 2.265 7 c HN 0.313 8.583 8.230 0.068 0.000 0.579 8 V N 0.286 120.431 119.914 0.384 0.000 2.588 8 V HA 0.272 4.506 4.120 0.190 0.000 0.304 8 V C -1.572 174.537 176.094 0.025 0.000 1.042 8 V CA -2.252 60.166 62.300 0.197 0.000 0.877 8 V CB 3.263 35.140 31.823 0.089 0.000 0.996 8 V HN -0.605 7.715 8.190 0.397 0.108 0.425 9 W N 10.131 131.159 121.300 -0.454 0.000 2.469 9 W HA -0.150 3.797 4.660 -1.189 0.000 0.321 9 W C -0.754 175.583 176.519 -0.303 0.000 1.415 9 W CA 1.445 58.383 57.345 -0.679 0.000 1.308 9 W CB -0.256 28.871 29.460 -0.555 0.000 1.368 9 W HN 0.423 8.616 8.180 0.022 0.000 0.546 10 G N 5.599 113.879 108.800 -0.866 0.000 3.033 10 G HA2 -0.294 3.052 3.960 -1.024 0.000 0.196 10 G HA3 -0.294 3.356 3.960 -0.517 0.000 0.196 10 G C -1.328 173.334 174.900 -0.397 0.000 1.078 10 G CA -0.455 44.207 45.100 -0.730 0.000 0.805 10 G HN 0.161 7.945 8.290 -0.842 0.000 0.472 11 A N 1.815 124.510 122.820 -0.209 0.000 2.483 11 A HA 0.165 4.424 4.320 -0.102 0.000 0.238 11 A C 0.609 178.154 177.584 -0.065 0.000 1.070 11 A CA 0.307 52.288 52.037 -0.092 0.000 0.770 11 A CB 0.981 19.975 19.000 -0.011 0.000 1.008 11 A HN -0.579 7.465 8.150 -0.177 0.000 0.497 12 V N -2.176 117.706 119.914 -0.053 0.000 3.451 12 V HA -0.111 3.986 4.120 -0.038 0.000 0.332 12 V C -1.207 174.889 176.094 0.004 0.000 1.198 12 V CA -0.779 61.503 62.300 -0.031 0.000 1.317 12 V CB -2.706 29.094 31.823 -0.038 0.000 1.117 12 V HN 0.253 8.410 8.190 -0.056 0.000 0.421 13 N N -1.978 116.744 118.700 0.036 0.000 2.528 13 N HA -0.041 4.715 4.740 0.027 0.000 0.266 13 N C -1.895 173.666 175.510 0.085 0.000 1.528 13 N CA -0.388 52.681 53.050 0.033 0.000 0.959 13 N CB -0.799 37.677 38.487 -0.018 0.000 1.430 13 N HN -0.477 7.791 8.380 0.053 0.144 0.511 14 Y N 4.703 125.016 120.300 0.020 0.000 2.465 14 Y HA 0.696 5.592 4.550 0.048 -0.317 0.331 14 Y C 0.273 176.206 175.900 0.055 0.000 1.102 14 Y CA -0.499 57.644 58.100 0.070 0.000 1.358 14 Y CB 0.435 39.012 38.460 0.195 0.000 1.213 14 Y HN -0.677 7.751 8.280 0.248 0.000 0.525 15 T N 5.508 119.780 114.554 -0.470 0.000 2.771 15 T HA 0.105 4.272 4.350 -0.304 0.000 0.291 15 T C 0.262 174.499 174.700 -0.772 0.000 0.954 15 T CA -0.652 61.170 62.100 -0.464 0.000 1.045 15 T CB 1.166 69.873 68.868 -0.268 0.000 0.917 15 T HN -0.018 8.039 8.240 -0.305 0.000 0.484 16 S N 2.985 118.399 115.700 -0.477 0.000 2.383 16 S HA -0.216 3.980 4.470 -0.456 0.000 0.229 16 S C 0.191 174.642 174.600 -0.249 0.000 1.030 16 S CA 2.467 60.454 58.200 -0.355 0.000 1.002 16 S CB 0.316 63.419 63.200 -0.161 0.000 0.829 16 S HN 0.476 8.600 8.310 -0.310 0.000 0.467 17 N N -0.904 117.679 118.700 -0.194 0.000 2.655 17 N HA 0.094 4.770 4.740 -0.107 0.000 0.277 17 N C -0.964 174.483 175.510 -0.104 0.000 1.177 17 N CA -0.132 52.848 53.050 -0.116 0.000 0.882 17 N CB 0.521 38.968 38.487 -0.067 0.000 1.481 17 N HN -0.464 7.783 8.380 -0.201 0.012 0.547 18 c N 6.857 125.398 118.600 -0.098 0.000 2.376 18 c HA -0.383 4.112 4.570 -0.125 0.000 0.275 18 c C 1.485 175.538 174.090 -0.062 0.000 1.200 18 c CA 2.752 59.026 56.329 -0.091 0.000 1.756 18 c CB -0.634 41.837 42.510 -0.065 0.000 2.050 18 c HN 1.023 9.197 8.230 -0.093 0.000 0.460 19 R N -0.299 120.187 120.500 -0.023 0.000 2.073 19 R HA -0.420 4.012 4.340 0.013 -0.084 0.234 19 R C 1.769 178.071 176.300 0.003 0.000 1.134 19 R CA 3.411 59.514 56.100 0.005 0.000 0.952 19 R CB -0.311 30.005 30.300 0.027 0.000 0.850 19 R HN -0.185 8.128 8.270 -0.016 -0.053 0.433 20 A N -0.936 121.878 122.820 -0.009 0.000 1.858 20 A HA -0.271 4.054 4.320 0.008 0.000 0.216 20 A C 2.393 179.974 177.584 -0.005 0.000 1.190 20 A CA 3.205 55.239 52.037 -0.005 0.000 0.617 20 A CB -0.953 18.037 19.000 -0.017 0.000 0.827 20 A HN 0.245 8.790 8.150 -0.018 -0.406 0.443 21 E N -2.041 118.140 120.200 -0.031 0.000 2.058 21 E HA -0.360 3.979 4.350 -0.019 0.000 0.194 21 E C 2.376 178.976 176.600 -0.001 0.000 0.997 21 E CA 2.916 59.297 56.400 -0.031 0.000 0.801 21 E CB -0.427 29.230 29.700 -0.073 0.000 0.746 21 E HN 0.163 8.493 8.360 -0.051 0.000 0.450 22 c N -1.301 117.284 118.600 -0.025 0.000 2.429 22 c HA -0.250 4.301 4.570 -0.032 0.000 0.277 22 c C 2.390 176.592 174.090 0.185 0.000 1.262 22 c CA 3.193 59.522 56.329 -0.001 0.000 1.733 22 c CB -1.613 40.818 42.510 -0.131 0.000 2.010 22 c HN -0.395 7.804 8.230 -0.053 0.000 0.483 23 K N -0.110 120.358 120.400 0.113 0.000 2.063 23 K HA -0.281 4.380 4.320 0.147 -0.253 0.208 23 K C 3.149 179.805 176.600 0.094 0.000 1.048 23 K CA 2.969 59.323 56.287 0.111 0.000 0.928 23 K CB -0.242 32.297 32.500 0.065 0.000 0.713 23 K HN -0.191 8.097 8.250 0.062 0.000 0.442 24 R N -1.665 118.878 120.500 0.071 0.000 2.091 24 R HA -0.283 4.079 4.340 0.036 0.000 0.238 24 R C 1.885 178.225 176.300 0.067 0.000 1.136 24 R CA 2.412 58.542 56.100 0.051 0.000 0.959 24 R CB -0.099 30.220 30.300 0.032 0.000 0.856 24 R HN -0.224 7.999 8.270 0.059 0.083 0.437 25 R N -2.300 118.278 120.500 0.130 0.000 2.541 25 R HA -0.015 4.374 4.340 0.081 0.000 0.245 25 R C 0.044 176.384 176.300 0.066 0.000 1.154 25 R CA -0.193 56.000 56.100 0.156 0.000 1.179 25 R CB -1.121 29.345 30.300 0.276 0.000 1.189 25 R HN -0.400 7.879 8.270 0.151 0.082 0.526 26 G N -1.450 107.356 108.800 0.010 0.000 2.272 26 G HA2 -0.424 3.504 3.960 -0.055 0.000 0.280 26 G HA3 -0.424 3.430 3.960 -0.177 0.000 0.280 26 G C -1.105 173.642 174.900 -0.255 0.000 1.067 26 G CA 0.533 45.562 45.100 -0.117 0.000 0.902 26 G HN -0.309 7.878 8.290 0.048 0.132 0.500 27 Y N -2.609 117.699 120.300 0.014 0.000 2.549 27 Y HA 0.014 4.580 4.550 0.027 0.000 0.339 27 Y C 0.702 176.619 175.900 0.028 0.000 1.053 27 Y CA -1.169 56.946 58.100 0.024 0.000 1.105 27 Y CB 2.272 40.748 38.460 0.027 0.000 1.258 27 Y HN -0.763 7.634 8.280 0.195 0.000 0.478 28 K N 0.246 120.770 120.400 0.206 0.000 2.097 28 K HA -0.234 4.140 4.320 0.090 0.000 0.206 28 K C 0.131 176.807 176.600 0.125 0.000 1.049 28 K CA 1.684 58.048 56.287 0.129 0.000 0.933 28 K CB 0.224 32.794 32.500 0.116 0.000 0.717 28 K HN 0.025 8.426 8.250 0.252 0.000 0.442 29 G N -6.019 102.874 108.800 0.155 0.000 2.435 29 G HA2 -0.003 4.015 3.960 0.098 0.000 0.228 29 G HA3 -0.003 4.021 3.960 0.107 0.000 0.228 29 G C -2.432 172.528 174.900 0.101 0.000 1.198 29 G CA -0.152 45.017 45.100 0.116 0.000 0.948 29 G HN -1.024 7.375 8.290 0.207 0.015 0.487 30 G N -1.211 107.648 108.800 0.100 0.000 2.691 30 G HA2 0.337 4.564 3.960 0.060 0.000 0.298 30 G HA3 0.337 4.290 3.960 -0.013 0.000 0.298 30 G C -2.249 172.722 174.900 0.118 0.000 1.471 30 G CA 0.635 45.770 45.100 0.060 0.000 0.912 30 G HN -0.161 8.196 8.290 0.112 0.000 0.553 31 H N -0.875 118.241 119.070 0.077 0.000 2.679 31 H HA 0.422 5.012 4.556 0.057 0.000 0.360 31 H C -1.908 173.491 175.328 0.118 0.000 1.105 31 H CA -2.066 54.031 56.048 0.081 0.000 1.196 31 H CB 2.386 32.192 29.762 0.073 0.000 1.636 31 H HN 0.891 8.916 8.280 -0.237 0.113 0.531 32 c N 4.274 122.950 118.600 0.127 0.000 2.347 32 c HA 0.506 5.255 4.570 0.068 -0.139 0.353 32 c C -0.346 173.852 174.090 0.178 0.000 1.273 32 c CA -0.521 55.872 56.329 0.106 0.000 1.861 32 c CB -0.864 41.695 42.510 0.082 0.000 2.420 32 c HN 0.715 9.037 8.230 0.154 0.000 0.542 33 G N 6.927 115.850 108.800 0.205 0.000 2.899 33 G HA2 0.248 4.302 3.960 0.156 0.000 0.137 33 G HA3 0.248 4.355 3.960 0.244 0.000 0.137 33 G C -2.346 172.679 174.900 0.209 0.000 1.198 33 G CA -0.433 44.790 45.100 0.206 0.000 1.126 33 G HN 0.854 9.269 8.290 0.209 0.000 0.589 34 S N -0.820 115.004 115.700 0.206 0.000 3.643 34 S HA -0.380 4.197 4.470 0.178 0.000 0.630 34 S C -0.625 174.130 174.600 0.258 0.000 2.469 34 S CA 1.215 59.552 58.200 0.228 0.000 3.568 34 S CB 0.050 63.437 63.200 0.310 0.000 0.271 34 S HN 0.009 8.423 8.310 0.173 0.000 1.199 35 F N 5.199 125.201 119.950 0.087 0.000 2.464 35 F HA -0.043 4.515 4.527 0.051 0.000 0.353 35 F C -0.442 175.394 175.800 0.060 0.000 1.191 35 F CA -1.430 56.607 58.000 0.062 0.000 1.147 35 F CB -0.151 38.881 39.000 0.053 0.000 1.294 35 F HN -0.168 8.356 8.300 0.373 0.000 0.583 36 A N 8.142 130.879 122.820 -0.138 0.000 2.578 36 A HA -0.368 3.879 4.320 -0.121 0.000 0.298 36 A C -1.523 176.026 177.584 -0.059 0.000 1.472 36 A CA 0.499 52.419 52.037 -0.195 0.000 0.734 36 A CB -1.718 17.023 19.000 -0.432 0.000 1.091 36 A HN 0.281 8.437 8.150 0.010 0.000 0.426 37 N N -6.762 111.956 118.700 0.030 0.000 2.699 37 N HA -0.502 4.442 4.740 0.107 -0.140 0.256 37 N C -1.065 174.492 175.510 0.079 0.000 0.993 37 N CA 0.943 54.036 53.050 0.072 0.000 0.759 37 N CB -1.931 36.593 38.487 0.062 0.000 0.906 37 N HN 0.058 8.468 8.380 0.050 0.000 0.541 38 V N -4.345 115.627 119.914 0.096 0.000 2.672 38 V HA -0.067 4.104 4.120 0.085 0.000 0.242 38 V C -0.742 175.414 176.094 0.103 0.000 1.059 38 V CA 0.918 63.276 62.300 0.098 0.000 1.081 38 V CB 1.426 33.311 31.823 0.105 0.000 0.752 38 V HN -0.259 8.002 8.190 0.119 0.000 0.472 39 N N -1.387 117.396 118.700 0.139 0.000 2.479 39 N HA 0.083 4.817 4.740 -0.009 0.000 0.285 39 N C -2.021 173.523 175.510 0.057 0.000 1.075 39 N CA -0.355 52.746 53.050 0.085 0.000 0.967 39 N CB 1.561 40.183 38.487 0.226 0.000 1.137 39 N HN -0.744 7.750 8.380 0.189 0.000 0.472 40 c N 4.304 122.815 118.600 -0.149 0.000 2.255 40 c HA 0.409 5.067 4.570 -0.069 -0.130 0.326 40 c C -1.879 171.978 174.090 -0.390 0.000 1.258 40 c CA -1.929 54.294 56.329 -0.178 0.000 1.676 40 c CB -0.476 41.935 42.510 -0.166 0.000 2.314 40 c HN -0.020 8.073 8.230 -0.228 0.000 0.509 41 W N 7.049 128.093 121.300 -0.426 0.000 2.417 41 W HA 0.531 5.184 4.660 -0.292 -0.168 0.315 41 W C -0.673 175.582 176.519 -0.441 0.000 1.045 41 W CA -2.957 54.116 57.345 -0.453 0.000 1.221 41 W CB 1.328 30.493 29.460 -0.492 0.000 1.309 41 W HN 0.749 8.798 8.180 -0.218 0.000 0.453 42 c N 4.766 123.270 118.600 -0.160 0.000 2.593 42 c HA 0.075 4.682 4.570 -0.128 -0.114 0.409 42 c C 0.425 174.548 174.090 0.054 0.000 1.304 42 c CA -0.410 55.804 56.329 -0.191 0.000 2.007 42 c CB -0.513 41.568 42.510 -0.715 0.000 2.614 42 c HN 1.260 9.243 8.230 -0.238 0.104 0.585 43 E N 4.688 124.983 120.200 0.158 0.000 2.328 43 E HA 0.023 4.680 4.350 0.262 -0.149 0.265 43 E C -0.165 176.588 176.600 0.254 0.000 1.057 43 E CA 0.721 57.256 56.400 0.225 0.000 0.916 43 E CB -0.343 29.470 29.700 0.188 0.000 0.993 43 E HN 0.091 8.443 8.360 0.127 0.084 0.446 44 T N 0.000 114.693 114.554 0.232 0.000 0.000 44 T HA 0.000 4.463 4.350 0.189 0.000 0.000 44 T CA 0.000 62.236 62.100 0.227 0.000 0.000 44 T CB 0.000 69.084 68.868 0.360 0.000 0.000 44 T HN 0.000 8.368 8.240 0.213 0.000 0.000