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 2gl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTcENLANTY RGPcFTTGSc DDHcKNKEHL RSGRcRDDFR cWcTRNc 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 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 T N -2.079 112.479 114.554 0.006 0.000 2.823 2 T HA 0.727 5.244 4.350 0.016 -0.157 0.279 2 T C -0.362 174.349 174.700 0.019 0.000 0.998 2 T CA -1.893 60.215 62.100 0.012 0.000 0.994 2 T CB 1.411 70.283 68.868 0.007 0.000 0.960 2 T HN -0.026 8.215 8.240 0.002 0.000 0.448 3 c N 4.775 123.395 118.600 0.033 0.000 2.493 3 c HA 0.485 5.082 4.570 0.045 0.000 0.326 3 c C -1.673 172.466 174.090 0.082 0.000 1.200 3 c CA -0.692 55.667 56.329 0.051 0.000 1.739 3 c CB 3.205 45.743 42.510 0.047 0.000 2.300 3 c HN 1.142 9.283 8.230 0.034 0.108 0.500 4 E N 3.188 123.467 120.200 0.131 0.000 2.275 4 E HA 0.653 5.310 4.350 0.187 -0.195 0.270 4 E C -1.751 175.094 176.600 0.409 0.000 0.882 4 E CA -0.997 55.541 56.400 0.231 0.000 0.758 4 E CB 3.641 33.450 29.700 0.181 0.000 1.195 4 E HN 0.262 8.700 8.360 0.130 0.000 0.419 5 N N 5.198 124.095 118.700 0.329 0.000 2.732 5 N HA 0.286 5.055 4.740 0.048 0.000 0.259 5 N C -2.051 173.301 175.510 -0.263 0.000 1.402 5 N CA -1.006 52.080 53.050 0.059 0.000 0.829 5 N CB 3.806 42.291 38.487 -0.003 0.000 1.495 5 N HN 0.340 8.870 8.380 0.251 0.000 0.511 6 L N 0.340 121.132 121.223 -0.718 0.000 2.461 6 L HA 0.062 3.912 4.340 -1.075 -0.156 0.272 6 L C 0.187 176.880 176.870 -0.294 0.000 1.197 6 L CA 0.756 55.141 54.840 -0.757 0.000 0.836 6 L CB 1.006 42.625 42.059 -0.733 0.000 1.105 6 L HN 0.307 8.113 8.230 -0.705 0.000 0.477 7 A N 2.398 125.100 122.820 -0.197 0.000 2.492 7 A HA -0.118 4.280 4.320 0.059 -0.042 0.254 7 A C -0.298 177.307 177.584 0.034 0.000 1.091 7 A CA 0.167 52.209 52.037 0.009 0.000 0.768 7 A CB 0.769 19.800 19.000 0.051 0.000 1.028 7 A HN 0.615 8.484 8.150 -0.283 0.112 0.498 8 N N 5.230 123.982 118.700 0.086 0.000 2.173 8 N HA -0.180 4.557 4.740 -0.005 0.000 0.184 8 N C 0.671 176.234 175.510 0.089 0.000 1.025 8 N CA 2.870 55.950 53.050 0.050 0.000 0.852 8 N CB 0.792 39.301 38.487 0.037 0.000 0.998 8 N HN 0.077 8.909 8.380 0.122 -0.378 0.427 9 T N -6.053 108.623 114.554 0.203 0.000 3.206 9 T HA -0.002 4.406 4.350 0.096 0.000 0.253 9 T C -0.741 174.044 174.700 0.143 0.000 1.042 9 T CA -0.665 61.552 62.100 0.196 0.000 0.931 9 T CB 0.508 69.516 68.868 0.233 0.000 1.029 9 T HN -0.685 8.018 8.240 0.315 -0.274 0.564 10 Y N 3.926 124.127 120.300 -0.165 0.000 2.595 10 Y HA -0.020 4.296 4.550 -0.390 0.000 0.336 10 Y C -1.755 174.029 175.900 -0.193 0.000 0.996 10 Y CA -0.745 57.124 58.100 -0.384 0.000 1.260 10 Y CB 0.773 38.841 38.460 -0.653 0.000 1.108 10 Y HN -0.861 7.396 8.280 0.115 0.092 0.509 11 R N 8.299 128.576 120.500 -0.372 0.000 2.215 11 R HA 0.106 4.347 4.340 -0.164 0.000 0.337 11 R C -0.593 175.474 176.300 -0.388 0.000 1.010 11 R CA -0.621 55.319 56.100 -0.267 0.000 0.871 11 R CB -0.623 29.583 30.300 -0.157 0.000 1.134 11 R HN 0.308 8.338 8.270 -0.401 0.000 0.477 12 G N 5.401 114.025 108.800 -0.292 0.000 2.351 12 G HA2 -0.142 3.738 3.960 -0.134 0.000 0.353 12 G HA3 -0.142 3.633 3.960 -0.308 0.000 0.353 12 G C -3.466 171.357 174.900 -0.129 0.000 1.358 12 G CA -0.690 44.270 45.100 -0.234 0.000 0.995 12 G HN -0.242 7.942 8.290 -0.176 0.000 0.611 13 P HA 0.296 4.782 4.420 -0.064 -0.104 0.277 13 P C -1.305 175.790 177.300 -0.342 0.000 1.240 13 P CA -1.099 61.875 63.100 -0.211 0.000 0.798 13 P CB 0.696 32.185 31.700 -0.352 0.000 0.979 14 c N 1.195 119.607 118.600 -0.313 0.000 2.376 14 c HA 0.535 5.075 4.570 -0.050 0.000 0.335 14 c C -0.061 173.723 174.090 -0.510 0.000 1.229 14 c CA -1.720 54.450 56.329 -0.265 0.000 1.867 14 c CB 1.411 43.820 42.510 -0.168 0.000 2.319 14 c HN 0.559 8.576 8.230 -0.179 0.105 0.515 15 F N 3.589 123.643 119.950 0.174 0.000 2.789 15 F HA 0.264 4.914 4.527 0.205 0.000 0.320 15 F C -0.056 175.801 175.800 0.095 0.000 1.079 15 F CA -0.323 57.768 58.000 0.151 0.000 1.205 15 F CB 1.660 40.735 39.000 0.124 0.000 1.046 15 F HN 0.681 9.034 8.300 0.089 0.000 0.586 16 T N 1.055 115.726 114.554 0.196 0.000 2.952 16 T HA 0.236 4.648 4.350 0.104 0.000 0.305 16 T C 0.004 174.732 174.700 0.046 0.000 1.064 16 T CA -1.087 61.083 62.100 0.117 0.000 1.008 16 T CB 3.006 71.950 68.868 0.128 0.000 1.078 16 T HN -0.709 7.633 8.240 0.170 0.000 0.459 17 T N 6.553 121.120 114.554 0.021 0.000 2.788 17 T HA -0.257 4.077 4.350 -0.027 0.000 0.268 17 T C 1.854 176.555 174.700 0.002 0.000 1.044 17 T CA 5.022 67.120 62.100 -0.005 0.000 1.139 17 T CB 0.145 69.008 68.868 -0.008 0.000 0.867 17 T HN 0.528 8.784 8.240 0.028 0.000 0.454 18 G N -0.126 108.687 108.800 0.021 0.000 2.450 18 G HA2 -0.206 3.765 3.960 0.018 0.000 0.220 18 G HA3 -0.206 3.774 3.960 0.033 0.000 0.220 18 G C 1.741 176.664 174.900 0.037 0.000 1.130 18 G CA 2.024 47.140 45.100 0.027 0.000 0.760 18 G HN 0.399 8.706 8.290 0.028 0.000 0.557 19 S N 1.596 117.324 115.700 0.048 0.000 2.377 19 S HA -0.075 4.453 4.470 0.097 0.000 0.223 19 S C 1.725 176.343 174.600 0.030 0.000 1.030 19 S CA 3.705 61.951 58.200 0.077 0.000 0.970 19 S CB 0.006 63.282 63.200 0.127 0.000 0.830 19 S HN -0.615 7.586 8.310 0.048 0.137 0.473 20 c N 3.317 121.872 118.600 -0.076 0.000 2.453 20 c HA -0.195 4.168 4.570 -0.345 0.000 0.277 20 c C 1.451 175.528 174.090 -0.020 0.000 1.262 20 c CA 2.460 58.686 56.329 -0.173 0.000 1.718 20 c CB -1.656 40.725 42.510 -0.214 0.000 2.031 20 c HN -0.403 7.714 8.230 -0.059 0.077 0.480 21 D N 0.735 121.131 120.400 -0.007 0.000 2.144 21 D HA -0.328 4.401 4.640 0.002 -0.088 0.199 21 D C 1.414 177.717 176.300 0.004 0.000 0.984 21 D CA 4.563 58.564 54.000 0.002 0.000 0.834 21 D CB 0.036 40.835 40.800 -0.001 0.000 0.955 21 D HN 0.614 8.862 8.370 -0.014 0.113 0.465 22 D N -1.182 119.232 120.400 0.023 0.000 2.117 22 D HA -0.334 4.296 4.640 -0.017 0.000 0.197 22 D C 1.798 178.103 176.300 0.009 0.000 0.987 22 D CA 3.516 57.525 54.000 0.014 0.000 0.829 22 D CB 0.358 41.181 40.800 0.038 0.000 0.961 22 D HN -0.650 7.739 8.370 0.031 0.000 0.460 23 H N 0.227 119.287 119.070 -0.017 0.000 2.319 23 H HA -0.303 4.262 4.556 0.015 0.000 0.299 23 H C 2.172 177.478 175.328 -0.037 0.000 1.092 23 H CA 4.016 60.064 56.048 0.000 0.000 1.302 23 H CB 0.238 30.029 29.762 0.048 0.000 1.373 23 H HN -0.609 7.699 8.280 0.162 0.069 0.497 24 c N -1.393 117.176 118.600 -0.052 0.000 2.440 24 c HA -0.215 4.266 4.570 -0.149 0.000 0.278 24 c C 2.267 176.269 174.090 -0.146 0.000 1.295 24 c CA 3.534 59.809 56.329 -0.090 0.000 1.738 24 c CB -2.008 40.507 42.510 0.009 0.000 1.987 24 c HN 0.371 8.642 8.230 0.069 0.000 0.492 25 K N 0.808 121.123 120.400 -0.142 0.000 2.005 25 K HA -0.102 4.315 4.320 -0.148 -0.187 0.206 25 K C 2.752 179.108 176.600 -0.407 0.000 1.044 25 K CA 3.296 59.471 56.287 -0.187 0.000 0.942 25 K CB 0.063 32.496 32.500 -0.111 0.000 0.727 25 K HN 0.386 8.474 8.250 -0.096 0.105 0.439 26 N N -1.487 117.013 118.700 -0.333 0.000 2.171 26 N HA -0.207 4.265 4.740 -0.447 0.000 0.184 26 N C 1.387 176.629 175.510 -0.447 0.000 1.021 26 N CA 2.942 55.767 53.050 -0.374 0.000 0.854 26 N CB 0.256 38.652 38.487 -0.152 0.000 0.994 26 N HN 0.193 8.339 8.380 -0.209 0.110 0.426 27 K N -2.199 117.996 120.400 -0.343 0.000 2.141 27 K HA -0.065 4.184 4.320 -0.119 0.000 0.202 27 K C 1.756 178.241 176.600 -0.192 0.000 1.045 27 K CA 1.755 57.892 56.287 -0.250 0.000 0.971 27 K CB 0.507 32.826 32.500 -0.302 0.000 0.795 27 K HN -0.427 7.518 8.250 -0.336 0.103 0.459 28 E N -3.402 116.626 120.200 -0.288 0.000 2.474 28 E HA -0.021 4.304 4.350 -0.041 0.000 0.194 28 E C -1.023 175.588 176.600 0.019 0.000 1.041 28 E CA 0.048 56.379 56.400 -0.115 0.000 0.874 28 E CB 0.866 30.484 29.700 -0.136 0.000 0.914 28 E HN -0.211 7.903 8.360 -0.410 0.000 0.498 29 H N -4.692 114.333 119.070 -0.074 0.000 2.692 29 H HA -0.329 4.468 4.556 -0.039 -0.264 0.316 29 H C -0.785 174.527 175.328 -0.027 0.000 1.176 29 H CA 1.329 57.352 56.048 -0.042 0.000 1.142 29 H CB -2.773 26.969 29.762 -0.032 0.000 1.475 29 H HN -0.454 7.572 8.280 -0.338 0.051 0.423 30 L N -3.359 117.872 121.223 0.014 0.000 2.391 30 L HA 0.334 4.698 4.340 0.040 0.000 0.266 30 L C -0.187 176.689 176.870 0.009 0.000 1.035 30 L CA -2.006 52.847 54.840 0.022 0.000 0.877 30 L CB 0.954 43.024 42.059 0.019 0.000 1.504 30 L HN 0.096 8.180 8.230 -0.046 0.118 0.503 31 R N -0.423 120.086 120.500 0.016 0.000 2.070 31 R HA -0.234 4.113 4.340 0.012 0.000 0.227 31 R C 0.254 176.556 176.300 0.004 0.000 1.147 31 R CA 3.269 59.376 56.100 0.012 0.000 0.924 31 R CB 0.832 31.142 30.300 0.016 0.000 0.827 31 R HN -0.052 8.231 8.270 0.022 0.000 0.431 32 S N -5.504 110.202 115.700 0.009 0.000 2.720 32 S HA 0.691 5.315 4.470 -0.002 -0.155 0.287 32 S C -1.388 173.223 174.600 0.017 0.000 1.168 32 S CA -0.875 57.329 58.200 0.007 0.000 0.832 32 S CB 4.474 67.678 63.200 0.007 0.000 1.166 32 S HN -0.608 7.713 8.310 0.018 0.000 0.493 33 G N -0.931 107.878 108.800 0.014 0.000 2.731 33 G HA2 0.565 4.756 3.960 0.052 0.000 0.298 33 G HA3 0.565 4.535 3.960 0.015 0.000 0.298 33 G C -2.502 172.404 174.900 0.010 0.000 1.424 33 G CA 0.127 45.241 45.100 0.024 0.000 1.029 33 G HN 0.224 8.802 8.290 0.005 -0.284 0.518 34 R N 0.659 121.177 120.500 0.030 0.000 2.686 34 R HA 0.372 4.702 4.340 -0.016 0.000 0.286 34 R C -2.379 173.925 176.300 0.006 0.000 0.969 34 R CA -1.832 54.269 56.100 0.003 0.000 0.898 34 R CB 4.506 34.794 30.300 -0.020 0.000 1.183 34 R HN 1.063 9.268 8.270 0.079 0.112 0.456 35 c N 4.986 123.568 118.600 -0.031 0.000 2.200 35 c HA 0.508 5.210 4.570 -0.028 -0.149 0.328 35 c C -0.344 173.705 174.090 -0.069 0.000 1.148 35 c CA -0.730 55.575 56.329 -0.041 0.000 1.624 35 c CB -1.538 40.946 42.510 -0.043 0.000 2.167 35 c HN 0.186 8.395 8.230 -0.035 0.000 0.484 36 R N 6.629 127.088 120.500 -0.067 0.000 2.541 36 R HA 0.203 4.431 4.340 -0.186 0.000 0.254 36 R C 1.156 177.297 176.300 -0.265 0.000 1.130 36 R CA -1.348 54.641 56.100 -0.185 0.000 1.152 36 R CB 1.242 31.342 30.300 -0.333 0.000 1.222 36 R HN -0.527 7.770 8.270 0.044 0.000 0.579 37 D N -0.264 119.949 120.400 -0.312 0.000 2.218 37 D HA -0.230 4.098 4.640 -0.519 0.000 0.204 37 D C -0.092 175.871 176.300 -0.561 0.000 0.976 37 D CA 2.673 56.416 54.000 -0.428 0.000 0.853 37 D CB -0.172 40.464 40.800 -0.273 0.000 0.939 37 D HN 0.409 8.611 8.370 -0.279 0.000 0.481 38 D N -3.778 116.460 120.400 -0.270 0.000 2.349 38 D HA -0.187 4.457 4.640 0.007 0.000 0.224 38 D C 0.293 176.672 176.300 0.132 0.000 1.029 38 D CA 0.178 54.163 54.000 -0.025 0.000 0.879 38 D CB -0.877 40.004 40.800 0.135 0.000 0.906 38 D HN 0.027 8.226 8.370 -0.212 0.044 0.528 39 F N -5.452 114.527 119.950 0.048 0.000 2.914 39 F HA -0.440 4.114 4.527 -0.042 -0.052 0.304 39 F C -1.647 174.140 175.800 -0.021 0.000 0.712 39 F CA 2.204 60.195 58.000 -0.015 0.000 1.211 39 F CB -2.723 36.254 39.000 -0.038 0.000 1.515 39 F HN -0.156 7.687 8.300 -0.422 0.203 0.350 40 R N -3.516 117.099 120.500 0.191 0.000 2.856 40 R HA 0.321 4.714 4.340 0.087 0.000 0.258 40 R C -2.065 174.285 176.300 0.082 0.000 1.066 40 R CA -2.142 54.028 56.100 0.118 0.000 1.045 40 R CB 3.593 33.931 30.300 0.064 0.000 1.178 40 R HN -0.771 7.755 8.270 0.238 -0.114 0.499 41 c N 1.421 119.929 118.600 -0.153 0.000 2.394 41 c HA 0.376 5.003 4.570 -0.145 -0.145 0.362 41 c C -0.801 173.212 174.090 -0.128 0.000 1.268 41 c CA -0.869 55.308 56.329 -0.254 0.000 1.828 41 c CB -0.889 41.137 42.510 -0.807 0.000 2.442 41 c HN 0.572 8.703 8.230 -0.166 0.000 0.549 42 W N 7.439 128.662 121.300 -0.127 0.000 2.532 42 W HA 0.434 5.195 4.660 -0.044 -0.128 0.321 42 W C -1.307 175.181 176.519 -0.051 0.000 1.037 42 W CA -2.244 55.062 57.345 -0.067 0.000 1.220 42 W CB 2.072 31.496 29.460 -0.059 0.000 1.361 42 W HN 0.751 9.085 8.180 0.256 0.000 0.468 43 c N 5.410 124.101 118.600 0.151 0.000 2.330 43 c HA 0.616 5.384 4.570 0.085 -0.147 0.344 43 c C 0.082 174.243 174.090 0.119 0.000 1.273 43 c CA -1.028 55.362 56.329 0.102 0.000 1.879 43 c CB 0.451 42.996 42.510 0.059 0.000 2.376 43 c HN 1.183 9.467 8.230 0.090 0.000 0.534 44 T N 6.793 121.398 114.554 0.084 0.000 2.845 44 T HA 0.469 5.001 4.350 0.093 -0.126 0.288 44 T C -0.987 173.743 174.700 0.049 0.000 0.980 44 T CA 0.433 62.575 62.100 0.070 0.000 1.071 44 T CB 0.964 69.857 68.868 0.042 0.000 0.941 44 T HN 0.864 9.010 8.240 0.063 0.132 0.487 45 R N 2.597 123.126 120.500 0.047 0.000 2.673 45 R HA 0.408 4.766 4.340 0.030 0.000 0.281 45 R C -1.927 174.390 176.300 0.029 0.000 0.991 45 R CA -1.855 54.266 56.100 0.035 0.000 0.896 45 R CB 2.874 33.196 30.300 0.037 0.000 1.201 45 R HN 1.035 9.230 8.270 0.055 0.108 0.457 46 N N 3.699 122.412 118.700 0.023 0.000 2.497 46 N HA 0.341 5.240 4.740 0.016 -0.150 0.268 46 N C -0.112 175.409 175.510 0.017 0.000 1.171 46 N CA 1.368 54.429 53.050 0.018 0.000 0.948 46 N CB 0.587 39.083 38.487 0.014 0.000 1.069 46 N HN 0.312 8.705 8.380 0.022 0.000 0.460 47 c N 0.000 118.609 118.600 0.015 0.000 0.000 47 c HA 0.000 4.578 4.570 0.014 0.000 0.000 47 c CA 0.000 56.337 56.329 0.014 0.000 0.000 47 c CB 0.000 42.521 42.510 0.018 0.000 0.000 47 c HN 0.000 8.121 8.230 0.014 0.117 0.000