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 2hlg_1_A DATA FIRST_RESID 1 DATA SEQUENCE LcNEPcSSNS DcIGITLcQF cKEKTDQYGL TYRTcNLLP 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 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 c N 2.291 120.897 118.600 0.009 0.000 2.476 2 c HA -0.103 4.476 4.570 0.016 0.000 0.278 2 c C 0.043 174.145 174.090 0.020 0.000 1.274 2 c CA 0.597 56.937 56.329 0.018 0.000 1.713 2 c CB 0.190 42.715 42.510 0.025 0.000 2.039 2 c HN 0.180 8.416 8.230 0.009 0.000 0.484 3 N N 1.736 120.446 118.700 0.016 0.000 2.434 3 N HA 0.014 4.921 4.740 0.025 -0.152 0.273 3 N C -1.409 174.100 175.510 -0.002 0.000 1.210 3 N CA 1.224 54.282 53.050 0.013 0.000 0.992 3 N CB -0.298 38.195 38.487 0.009 0.000 1.355 3 N HN -0.057 8.331 8.380 0.013 0.000 0.495 4 E N 1.466 121.665 120.200 -0.001 0.000 2.445 4 E HA 0.472 4.803 4.350 -0.032 0.000 0.279 4 E C -2.717 173.877 176.600 -0.011 0.000 1.018 4 E CA -2.454 53.937 56.400 -0.015 0.000 0.816 4 E CB 2.684 32.378 29.700 -0.010 0.000 1.356 4 E HN -0.513 7.855 8.360 0.013 0.000 0.462 5 P HA 0.405 4.967 4.420 0.001 -0.142 0.276 5 P C -0.862 176.444 177.300 0.010 0.000 1.244 5 P CA -0.670 62.424 63.100 -0.009 0.000 0.801 5 P CB 1.076 32.760 31.700 -0.027 0.000 1.006 6 c N -2.792 115.824 118.600 0.027 0.000 3.336 6 c HA 0.239 4.817 4.570 0.014 0.000 0.339 6 c C -1.849 172.259 174.090 0.031 0.000 1.468 6 c CA -1.781 54.562 56.329 0.024 0.000 1.287 6 c CB 2.926 45.452 42.510 0.025 0.000 1.682 6 c HN 0.436 8.597 8.230 0.042 0.095 0.451 7 S N -1.252 114.462 115.700 0.023 0.000 2.651 7 S HA 0.333 4.822 4.470 0.032 0.000 0.259 7 S C -0.877 173.735 174.600 0.020 0.000 1.073 7 S CA 0.599 58.813 58.200 0.024 0.000 1.090 7 S CB 1.577 64.788 63.200 0.017 0.000 1.042 7 S HN 0.583 9.268 8.310 0.015 -0.366 0.581 8 S N -0.105 115.602 115.700 0.013 0.000 2.672 8 S HA 0.265 4.744 4.470 0.015 0.000 0.271 8 S C -0.987 173.610 174.600 -0.006 0.000 1.171 8 S CA -1.070 57.134 58.200 0.007 0.000 0.817 8 S CB 1.670 64.870 63.200 0.001 0.000 1.150 8 S HN -0.604 8.078 8.310 0.009 -0.367 0.478 9 N N 1.507 120.195 118.700 -0.021 0.000 2.120 9 N HA -0.205 4.596 4.740 -0.064 -0.100 0.188 9 N C 1.369 176.833 175.510 -0.076 0.000 1.024 9 N CA 2.369 55.381 53.050 -0.063 0.000 0.852 9 N CB -0.531 37.901 38.487 -0.091 0.000 1.003 9 N HN 0.330 8.701 8.380 -0.014 0.000 0.424 10 S N -0.973 114.694 115.700 -0.055 0.000 2.419 10 S HA -0.198 4.233 4.470 -0.064 0.000 0.233 10 S C 1.739 176.315 174.600 -0.040 0.000 1.016 10 S CA 2.718 60.888 58.200 -0.050 0.000 0.974 10 S CB -0.954 62.225 63.200 -0.035 0.000 0.786 10 S HN 0.162 8.447 8.310 -0.041 0.000 0.492 11 D N 1.424 121.806 120.400 -0.030 0.000 2.350 11 D HA -0.086 4.544 4.640 -0.017 0.000 0.216 11 D C 0.410 176.697 176.300 -0.022 0.000 0.968 11 D CA 1.876 55.864 54.000 -0.020 0.000 0.894 11 D CB -0.510 40.285 40.800 -0.009 0.000 0.909 11 D HN -0.226 8.099 8.370 -0.027 0.029 0.520 12 c N -3.562 115.016 118.600 -0.036 0.000 3.642 12 c HA 0.213 4.769 4.570 -0.023 0.000 0.305 12 c C -1.464 172.593 174.090 -0.056 0.000 1.492 12 c CA -1.510 54.797 56.329 -0.037 0.000 1.809 12 c CB 0.484 42.974 42.510 -0.033 0.000 2.639 12 c HN -0.509 7.509 8.230 -0.050 0.182 0.672 13 I N 0.463 120.993 120.570 -0.066 0.000 2.472 13 I HA 0.018 4.135 4.170 -0.087 0.000 0.290 13 I C 1.919 178.009 176.117 -0.045 0.000 1.016 13 I CA 1.406 62.663 61.300 -0.072 0.000 1.348 13 I CB 1.004 38.954 38.000 -0.083 0.000 1.417 13 I HN -0.744 7.320 8.210 -0.059 0.110 0.521 14 G N 7.500 116.276 108.800 -0.039 0.000 2.674 14 G HA2 -0.446 3.500 3.960 -0.024 0.000 0.236 14 G HA3 -0.446 3.499 3.960 -0.025 0.000 0.236 14 G C 0.807 175.696 174.900 -0.019 0.000 1.178 14 G CA 1.753 46.837 45.100 -0.026 0.000 0.721 14 G HN 0.631 8.893 8.290 -0.046 0.000 0.515 15 I N -1.156 119.403 120.570 -0.019 0.000 2.423 15 I HA -0.228 3.935 4.170 -0.012 0.000 0.254 15 I C -0.518 175.593 176.117 -0.010 0.000 1.151 15 I CA 1.273 62.565 61.300 -0.014 0.000 1.421 15 I CB -0.034 37.958 38.000 -0.014 0.000 1.079 15 I HN -0.216 7.870 8.210 -0.024 0.109 0.431 16 T N -3.315 111.232 114.554 -0.012 0.000 2.775 16 T HA 0.149 4.496 4.350 -0.004 0.000 0.320 16 T C -0.983 173.710 174.700 -0.011 0.000 1.597 16 T CA -1.083 61.014 62.100 -0.007 0.000 1.022 16 T CB 2.273 71.141 68.868 -0.000 0.000 1.485 16 T HN -0.914 7.304 8.240 -0.018 0.012 0.494 17 L N 2.773 123.995 121.223 -0.003 0.000 2.912 17 L HA 0.059 4.387 4.340 -0.020 0.000 0.246 17 L C -0.911 175.964 176.870 0.007 0.000 1.371 17 L CA 0.174 55.012 54.840 -0.003 0.000 1.196 17 L CB -1.656 40.409 42.059 0.010 0.000 1.596 17 L HN 0.389 8.621 8.230 0.003 0.000 0.429 18 c N -0.534 118.061 118.600 -0.008 0.000 3.163 18 c HA 0.292 4.911 4.570 0.082 0.000 0.228 18 c C 0.094 174.150 174.090 -0.058 0.000 1.593 18 c CA -1.704 54.638 56.329 0.022 0.000 1.489 18 c CB -1.836 40.700 42.510 0.043 0.000 2.294 18 c HN -0.397 7.739 8.230 -0.025 0.079 0.508 19 Q N -0.836 118.821 119.800 -0.238 0.000 2.443 19 Q HA -0.263 3.918 4.340 -0.265 0.000 0.213 19 Q C 0.436 176.123 176.000 -0.523 0.000 0.982 19 Q CA 1.646 57.181 55.803 -0.448 0.000 0.894 19 Q CB 0.029 28.369 28.738 -0.663 0.000 0.947 19 Q HN -0.023 8.116 8.270 -0.219 0.000 0.480 20 F N 0.338 120.294 119.950 0.010 0.000 2.541 20 F HA 0.116 4.649 4.527 0.010 0.000 0.351 20 F C -1.411 174.398 175.800 0.016 0.000 1.209 20 F CA -1.807 56.200 58.000 0.011 0.000 1.277 20 F CB -1.499 37.507 39.000 0.010 0.000 1.632 20 F HN -0.668 7.528 8.300 -0.038 0.081 0.619 21 c N 6.662 125.323 118.600 0.103 0.000 2.663 21 c HA -0.215 4.524 4.570 0.082 -0.119 0.379 21 c C -0.295 173.859 174.090 0.106 0.000 1.255 21 c CA 0.210 56.590 56.329 0.084 0.000 1.503 21 c CB -2.195 40.341 42.510 0.043 0.000 2.187 21 c HN 0.049 8.296 8.230 0.029 0.000 0.580 22 K N 8.063 128.530 120.400 0.111 0.000 2.132 22 K HA 0.189 4.560 4.320 0.085 0.000 0.241 22 K C -1.522 175.123 176.600 0.076 0.000 1.000 22 K CA -2.029 54.313 56.287 0.090 0.000 0.911 22 K CB 2.446 34.996 32.500 0.084 0.000 1.093 22 K HN 0.423 8.649 8.250 0.113 0.091 0.460 23 E N 2.155 122.381 120.200 0.043 0.000 2.145 23 E HA 0.574 5.139 4.350 0.038 -0.192 0.262 23 E C -0.832 175.743 176.600 -0.040 0.000 0.883 23 E CA -1.201 55.207 56.400 0.013 0.000 0.748 23 E CB 1.363 31.066 29.700 0.005 0.000 1.140 23 E HN 0.166 8.546 8.360 0.033 0.000 0.417 24 K N 5.640 125.977 120.400 -0.104 0.000 2.283 24 K HA 0.409 4.629 4.320 -0.166 0.000 0.257 24 K C -2.489 173.761 176.600 -0.583 0.000 1.066 24 K CA -1.785 54.376 56.287 -0.210 0.000 0.891 24 K CB 3.029 35.474 32.500 -0.091 0.000 1.438 24 K HN 0.377 8.579 8.250 -0.079 0.000 0.464 25 T N -1.732 112.493 114.554 -0.548 0.000 2.887 25 T HA 0.473 3.991 4.350 -1.620 -0.140 0.292 25 T C -0.277 174.219 174.700 -0.339 0.000 1.087 25 T CA -2.112 59.538 62.100 -0.751 0.000 1.009 25 T CB 2.348 70.990 68.868 -0.377 0.000 1.203 25 T HN -0.103 7.955 8.240 -0.303 0.000 0.518 26 D N 2.117 122.450 120.400 -0.112 0.000 2.315 26 D HA -0.061 4.633 4.640 0.090 0.000 0.275 26 D C 0.688 176.933 176.300 -0.091 0.000 1.218 26 D CA -0.325 53.700 54.000 0.043 0.000 1.040 26 D CB -0.027 40.862 40.800 0.150 0.000 1.123 26 D HN -0.005 8.270 8.370 -0.159 0.000 0.541 27 Q N -3.797 115.873 119.800 -0.217 0.000 2.424 27 Q HA -0.107 4.176 4.340 -0.094 0.000 0.204 27 Q C 0.171 176.129 176.000 -0.070 0.000 0.933 27 Q CA 1.657 57.353 55.803 -0.179 0.000 0.929 27 Q CB -0.209 28.392 28.738 -0.228 0.000 1.037 27 Q HN 0.340 8.394 8.270 -0.361 0.000 0.511 28 Y N -0.158 120.163 120.300 0.035 0.000 2.365 28 Y HA -0.051 4.512 4.550 0.022 0.000 0.293 28 Y C 1.143 177.050 175.900 0.012 0.000 1.119 28 Y CA -0.168 57.949 58.100 0.029 0.000 1.203 28 Y CB 0.609 39.097 38.460 0.047 0.000 1.026 28 Y HN -0.283 8.121 8.280 -0.145 -0.211 0.549 29 G N -3.317 105.565 108.800 0.137 0.000 2.148 29 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.203 29 G HA3 -0.361 3.631 3.960 0.052 0.000 0.203 29 G C -0.925 173.998 174.900 0.039 0.000 0.993 29 G CA -0.267 44.864 45.100 0.050 0.000 0.661 29 G HN 0.023 8.711 8.290 0.109 -0.332 0.518 30 L N 1.860 123.140 121.223 0.096 0.000 2.433 30 L HA 0.017 4.407 4.340 0.084 0.000 0.284 30 L C -0.507 176.316 176.870 -0.079 0.000 1.120 30 L CA -0.313 54.590 54.840 0.105 0.000 0.879 30 L CB -0.600 41.628 42.059 0.282 0.000 1.232 30 L HN -0.509 8.095 8.230 0.172 -0.272 0.454 31 T N 7.528 122.016 114.554 -0.110 0.000 2.834 31 T HA 0.026 4.260 4.350 -0.491 -0.179 0.298 31 T C -0.359 174.292 174.700 -0.082 0.000 0.966 31 T CA 0.927 62.888 62.100 -0.232 0.000 1.141 31 T CB 0.195 68.990 68.868 -0.121 0.000 0.905 31 T HN -0.009 8.211 8.240 -0.033 0.000 0.535 32 Y N 4.370 124.685 120.300 0.025 0.000 2.602 32 Y HA 0.407 4.971 4.550 0.023 0.000 0.342 32 Y C -2.421 173.492 175.900 0.021 0.000 1.029 32 Y CA -3.153 54.961 58.100 0.024 0.000 1.080 32 Y CB 1.969 40.445 38.460 0.026 0.000 1.284 32 Y HN 0.759 8.546 8.280 -0.822 0.000 0.485 33 R N 0.689 121.341 120.500 0.252 0.000 2.265 33 R HA 0.816 5.451 4.340 0.147 -0.207 0.328 33 R C -0.009 176.383 176.300 0.154 0.000 0.969 33 R CA -1.106 55.090 56.100 0.160 0.000 0.832 33 R CB 0.651 31.008 30.300 0.094 0.000 1.139 33 R HN 0.584 8.992 8.270 0.230 0.000 0.457 34 T N 0.758 115.406 114.554 0.157 0.000 2.893 34 T HA 0.686 5.218 4.350 0.073 -0.138 0.293 34 T C -0.928 173.827 174.700 0.093 0.000 1.027 34 T CA -2.159 60.010 62.100 0.115 0.000 0.988 34 T CB 2.590 71.549 68.868 0.151 0.000 1.043 34 T HN 0.813 9.147 8.240 0.158 0.000 0.461 35 c N 4.749 123.388 118.600 0.065 0.000 2.638 35 c HA -0.167 4.445 4.570 0.071 0.000 0.410 35 c C -0.770 173.369 174.090 0.082 0.000 1.404 35 c CA 1.753 58.120 56.329 0.064 0.000 1.651 35 c CB -2.789 39.742 42.510 0.035 0.000 2.495 35 c HN 0.788 9.047 8.230 0.047 0.000 0.606 36 N N 3.295 122.065 118.700 0.117 0.000 2.402 36 N HA 0.211 5.005 4.740 0.089 0.000 0.294 36 N C 0.376 175.986 175.510 0.167 0.000 1.203 36 N CA -1.169 51.953 53.050 0.121 0.000 0.838 36 N CB 3.572 42.126 38.487 0.111 0.000 1.306 36 N HN 0.082 8.427 8.380 0.145 0.122 0.510 37 L N 0.718 122.017 121.223 0.126 0.000 2.191 37 L HA -0.162 4.269 4.340 0.151 0.000 0.212 37 L C -0.366 176.631 176.870 0.212 0.000 1.103 37 L CA 2.324 57.251 54.840 0.144 0.000 0.769 37 L CB 0.585 42.687 42.059 0.071 0.000 0.908 37 L HN 0.568 8.849 8.230 0.085 0.000 0.438 38 L N -5.900 115.371 121.223 0.079 0.000 2.491 38 L HA 0.402 4.285 4.340 -0.761 0.000 0.254 38 L C -2.475 174.144 176.870 -0.419 0.000 1.048 38 L CA -2.814 51.821 54.840 -0.342 0.000 0.855 38 L CB 2.796 44.698 42.059 -0.262 0.000 1.466 38 L HN -0.652 7.581 8.230 0.082 0.046 0.409 39 P HA 0.000 4.379 4.420 -0.069 0.000 0.216 39 P CA 0.000 62.894 63.100 -0.344 0.000 0.800 39 P CB 0.000 31.469 31.700 -0.384 0.000 0.726