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 1hyk_10_A DATA FIRST_RESID 1 DATA SEQUENCE cVRLHEScLG QQVPccDPcA TcYcRFFNAF cYcRKLGTAM NPcSRT 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 c HA 0.000 4.583 4.570 0.021 0.000 0.325 1 c C 0.000 174.105 174.090 0.026 0.000 1.270 1 c CA 0.000 56.341 56.329 0.020 0.000 1.963 1 c CB 0.000 42.522 42.510 0.019 0.000 2.134 2 V N 0.561 120.496 119.914 0.034 0.000 2.997 2 V HA 0.227 4.372 4.120 0.043 0.000 0.311 2 V C 0.400 176.518 176.094 0.040 0.000 1.066 2 V CA -0.989 61.338 62.300 0.045 0.000 1.039 2 V CB 1.325 33.188 31.823 0.066 0.000 1.081 2 V HN -0.182 8.076 8.190 0.034 -0.048 0.467 3 R N 0.708 121.237 120.500 0.049 0.000 2.745 3 R HA -0.037 4.313 4.340 0.017 0.000 0.251 3 R C 0.787 177.097 176.300 0.017 0.000 1.257 3 R CA 0.322 56.443 56.100 0.034 0.000 1.102 3 R CB 0.469 30.803 30.300 0.056 0.000 1.151 3 R HN 0.377 8.685 8.270 0.062 0.000 0.571 4 L N -1.344 119.850 121.223 -0.048 0.000 2.056 4 L HA -0.255 4.025 4.340 -0.101 0.000 0.207 4 L C -1.012 175.800 176.870 -0.097 0.000 1.078 4 L CA 2.220 56.963 54.840 -0.161 0.000 0.749 4 L CB 0.680 42.508 42.059 -0.385 0.000 0.901 4 L HN 0.292 8.492 8.230 -0.050 0.000 0.433 5 H N -9.491 109.563 119.070 -0.026 0.000 2.803 5 H HA 0.368 4.896 4.556 -0.046 0.000 0.219 5 H C -1.663 173.614 175.328 -0.086 0.000 1.379 5 H CA -2.214 53.788 56.048 -0.076 0.000 1.415 5 H CB -0.563 29.119 29.762 -0.133 0.000 1.943 5 H HN -0.540 7.841 8.280 0.169 0.000 0.569 6 E N 0.855 121.152 120.200 0.163 0.000 2.433 6 E HA 0.242 4.623 4.350 0.050 0.000 0.273 6 E C -1.504 175.210 176.600 0.189 0.000 0.950 6 E CA -2.578 53.893 56.400 0.120 0.000 0.796 6 E CB 2.754 32.511 29.700 0.094 0.000 1.330 6 E HN -0.160 8.304 8.360 0.173 0.000 0.455 7 S N 0.152 115.935 115.700 0.139 0.000 2.560 7 S HA 0.121 4.902 4.470 0.149 -0.222 0.284 7 S C 0.409 175.054 174.600 0.074 0.000 1.327 7 S CA 1.852 60.114 58.200 0.104 0.000 1.055 7 S CB 0.489 63.702 63.200 0.021 0.000 0.868 7 S HN 0.272 8.633 8.310 0.085 0.000 0.506 8 c N 0.703 119.337 118.600 0.057 0.000 2.935 8 c HA 0.217 4.816 4.570 0.048 0.000 0.308 8 c C -0.029 174.074 174.090 0.021 0.000 1.263 8 c CA -2.079 54.276 56.329 0.044 0.000 1.738 8 c CB 0.561 43.102 42.510 0.051 0.000 2.237 8 c HN 0.292 8.548 8.230 0.043 0.000 0.600 9 L N -1.142 120.086 121.223 0.008 0.000 3.516 9 L HA -0.411 3.926 4.340 -0.005 0.000 0.541 9 L C -0.233 176.640 176.870 0.006 0.000 1.005 9 L CA 1.178 56.019 54.840 0.001 0.000 1.063 9 L CB -1.936 40.122 42.059 -0.002 0.000 0.909 9 L HN -0.349 7.883 8.230 0.002 0.000 0.647 10 G N 1.273 110.076 108.800 0.005 0.000 3.827 10 G HA2 -0.124 3.840 3.960 0.006 0.000 0.218 10 G HA3 -0.124 3.900 3.960 0.010 -0.058 0.218 10 G C -0.167 174.738 174.900 0.008 0.000 0.892 10 G CA 0.356 45.460 45.100 0.007 0.000 0.857 10 G HN 0.338 8.629 8.290 0.002 0.000 0.508 11 Q N -3.801 116.004 119.800 0.008 0.000 2.755 11 Q HA -0.550 3.794 4.340 0.007 0.000 0.190 11 Q C -0.445 175.563 176.000 0.014 0.000 2.840 11 Q CA 2.683 58.491 55.803 0.009 0.000 0.265 11 Q CB -1.879 26.863 28.738 0.007 0.000 0.240 11 Q HN 0.463 8.737 8.270 0.007 0.000 0.447 12 Q N -0.234 119.574 119.800 0.014 0.000 2.322 12 Q HA 0.062 4.412 4.340 0.017 0.000 0.203 12 Q C -0.681 175.329 176.000 0.017 0.000 0.923 12 Q CA 0.298 56.110 55.803 0.015 0.000 0.949 12 Q CB 0.193 28.938 28.738 0.012 0.000 1.039 12 Q HN -0.064 8.121 8.270 0.011 0.092 0.496 13 V N 2.148 122.074 119.914 0.020 0.000 2.247 13 V HA 0.202 4.334 4.120 0.020 0.000 0.262 13 V C -1.797 174.315 176.094 0.031 0.000 1.096 13 V CA -2.986 59.327 62.300 0.023 0.000 0.895 13 V CB 0.358 32.194 31.823 0.022 0.000 1.141 13 V HN -0.620 7.486 8.190 0.019 0.096 0.478 14 P HA -0.037 4.410 4.420 0.045 0.000 0.272 14 P C -0.865 176.458 177.300 0.040 0.000 1.240 14 P CA -1.196 61.926 63.100 0.038 0.000 0.791 14 P CB 0.856 32.575 31.700 0.032 0.000 0.978 15 c N -0.672 117.957 118.600 0.048 0.000 2.657 15 c HA -0.223 4.377 4.570 0.049 0.000 0.420 15 c C 1.199 175.306 174.090 0.028 0.000 1.323 15 c CA 1.596 57.952 56.329 0.045 0.000 1.894 15 c CB -0.865 41.677 42.510 0.053 0.000 2.681 15 c HN 0.275 8.537 8.230 0.054 0.000 0.613 16 c N 7.492 126.105 118.600 0.022 0.000 2.491 16 c HA -0.084 4.494 4.570 0.013 0.000 0.277 16 c C -0.469 173.624 174.090 0.006 0.000 1.455 16 c CA 0.419 56.756 56.329 0.012 0.000 1.758 16 c CB -1.769 40.746 42.510 0.009 0.000 1.745 16 c HN 0.439 8.620 8.230 0.025 0.064 0.558 17 D N 1.552 121.955 120.400 0.005 0.000 2.177 17 D HA 0.337 4.973 4.640 -0.007 0.000 0.247 17 D C -2.435 173.866 176.300 0.002 0.000 1.063 17 D CA -2.462 51.537 54.000 -0.003 0.000 0.867 17 D CB 0.263 41.054 40.800 -0.013 0.000 1.168 17 D HN -0.758 7.542 8.370 0.011 0.077 0.445 18 P HA -0.175 4.247 4.420 0.004 0.000 0.264 18 P C -0.280 177.022 177.300 0.003 0.000 1.183 18 P CA 0.736 63.837 63.100 0.001 0.000 0.763 18 P CB 0.414 32.113 31.700 -0.002 0.000 0.807 19 c N 0.953 119.557 118.600 0.007 0.000 4.320 19 c HA -0.350 4.226 4.570 0.010 0.000 0.281 19 c C -0.872 173.226 174.090 0.013 0.000 1.432 19 c CA 0.308 56.642 56.329 0.008 0.000 1.884 19 c CB -1.508 41.003 42.510 0.002 0.000 1.378 19 c HN 0.427 8.662 8.230 0.008 0.000 0.771 20 A N -0.480 122.351 122.820 0.018 0.000 2.304 20 A HA 0.620 5.117 4.320 0.031 -0.159 0.323 20 A C -1.570 176.042 177.584 0.047 0.000 1.195 20 A CA -1.072 50.983 52.037 0.030 0.000 0.826 20 A CB 2.518 21.533 19.000 0.024 0.000 1.184 20 A HN -0.212 7.883 8.150 0.016 0.064 0.496 21 T N 1.570 116.165 114.554 0.069 0.000 2.909 21 T HA 0.271 4.663 4.350 0.071 0.000 0.299 21 T C -1.029 173.749 174.700 0.130 0.000 1.073 21 T CA -1.622 60.528 62.100 0.085 0.000 0.999 21 T CB 3.022 71.937 68.868 0.079 0.000 1.098 21 T HN 0.270 8.553 8.240 0.073 0.000 0.477 22 c N 8.642 127.314 118.600 0.119 0.000 2.624 22 c HA -0.070 4.690 4.570 0.186 -0.078 0.397 22 c C -0.926 173.259 174.090 0.160 0.000 1.331 22 c CA 0.230 56.642 56.329 0.139 0.000 1.716 22 c CB -2.090 40.470 42.510 0.083 0.000 2.452 22 c HN 0.559 8.843 8.230 0.090 0.000 0.586 23 Y N 9.800 130.138 120.300 0.063 0.000 2.420 23 Y HA 0.253 4.810 4.550 0.011 0.000 0.334 23 Y C -2.122 173.718 175.900 -0.101 0.000 1.094 23 Y CA -0.524 57.587 58.100 0.019 0.000 1.126 23 Y CB 3.932 42.436 38.460 0.072 0.000 1.217 23 Y HN 0.933 9.328 8.280 0.336 0.086 0.462 24 c N 6.932 124.976 118.600 -0.926 0.000 2.303 24 c HA 0.545 4.925 4.570 -0.557 -0.145 0.326 24 c C 0.163 173.705 174.090 -0.913 0.000 1.285 24 c CA -1.325 54.572 56.329 -0.719 0.000 1.675 24 c CB 0.992 43.265 42.510 -0.395 0.000 2.289 24 c HN 0.477 8.025 8.230 -1.136 0.000 0.512 25 R N 2.944 123.169 120.500 -0.458 0.000 2.280 25 R HA -0.133 4.111 4.340 -0.160 0.000 0.207 25 R C -0.932 175.141 176.300 -0.379 0.000 1.043 25 R CA 2.115 58.054 56.100 -0.268 0.000 1.006 25 R CB 0.749 30.982 30.300 -0.112 0.000 0.885 25 R HN 0.549 8.483 8.270 -0.367 0.116 0.467 26 F N -4.120 115.572 119.950 -0.429 0.000 3.305 26 F HA 0.042 4.207 4.527 -0.603 0.000 0.330 26 F C -0.469 175.034 175.800 -0.495 0.000 1.233 26 F CA -2.018 55.605 58.000 -0.629 0.000 0.962 26 F CB 1.095 39.562 39.000 -0.889 0.000 1.540 26 F HN -0.923 7.190 8.300 -0.210 0.061 0.524 27 F N -1.128 118.999 119.950 0.295 0.000 2.010 27 F HA -0.220 4.350 4.527 0.072 0.000 0.296 27 F C -0.168 175.633 175.800 0.002 0.000 1.146 27 F CA 1.713 59.754 58.000 0.069 0.000 1.181 27 F CB -0.488 38.494 39.000 -0.030 0.000 0.965 27 F HN -0.247 7.035 8.300 -1.698 0.000 0.480 28 N N -0.920 117.955 118.700 0.293 0.000 2.824 28 N HA 0.108 4.884 4.740 0.060 0.000 0.224 28 N C -1.841 173.749 175.510 0.132 0.000 1.418 28 N CA -0.333 52.799 53.050 0.137 0.000 0.743 28 N CB 0.903 39.451 38.487 0.102 0.000 1.395 28 N HN -0.301 8.389 8.380 0.517 0.000 0.548 29 A N 1.117 124.003 122.820 0.109 0.000 1.655 29 A HA 0.145 4.529 4.320 0.106 0.000 0.180 29 A C -0.581 177.078 177.584 0.125 0.000 1.582 29 A CA 0.610 52.740 52.037 0.156 0.000 1.292 29 A CB 0.716 19.878 19.000 0.271 0.000 1.144 29 A HN 0.301 8.489 8.150 0.062 0.000 0.609 30 F N 2.534 122.401 119.950 -0.140 0.000 2.666 30 F HA 0.112 4.531 4.527 -0.180 0.000 0.362 30 F C -1.343 174.055 175.800 -0.669 0.000 1.190 30 F CA -1.303 56.514 58.000 -0.305 0.000 1.328 30 F CB -1.659 37.206 39.000 -0.225 0.000 1.682 30 F HN -0.089 8.424 8.300 0.356 0.000 0.623 31 c N 3.099 121.490 118.600 -0.348 0.000 2.200 31 c HA 0.593 5.041 4.570 -0.434 -0.139 0.328 31 c C -1.356 172.604 174.090 -0.217 0.000 1.148 31 c CA -1.301 54.831 56.329 -0.328 0.000 1.624 31 c CB -1.333 41.091 42.510 -0.144 0.000 2.167 31 c HN -0.010 8.029 8.230 -0.204 0.069 0.484 32 Y N 0.450 120.787 120.300 0.063 0.000 2.609 32 Y HA 0.679 5.345 4.550 0.040 -0.092 0.342 32 Y C -1.059 174.905 175.900 0.105 0.000 1.058 32 Y CA -4.587 53.553 58.100 0.066 0.000 1.055 32 Y CB 0.878 39.369 38.460 0.052 0.000 1.292 32 Y HN 0.799 8.715 8.280 -0.606 0.000 0.476 33 c N 1.261 120.062 118.600 0.335 0.000 2.641 33 c HA -0.129 4.557 4.570 0.193 0.000 0.412 33 c C -0.317 173.930 174.090 0.261 0.000 1.312 33 c CA 1.956 58.422 56.329 0.228 0.000 1.838 33 c CB -0.217 42.375 42.510 0.136 0.000 2.682 33 c HN 0.432 8.834 8.230 0.286 0.000 0.627 34 R N 6.198 126.816 120.500 0.196 0.000 2.502 34 R HA 0.266 4.694 4.340 0.146 0.000 0.298 34 R C -0.590 175.752 176.300 0.071 0.000 1.018 34 R CA -0.237 55.955 56.100 0.154 0.000 0.899 34 R CB 2.839 33.252 30.300 0.189 0.000 1.181 34 R HN 0.315 8.580 8.270 0.161 0.102 0.444 35 K N 7.449 127.871 120.400 0.036 0.000 2.522 35 K HA -0.010 4.318 4.320 0.013 0.000 0.194 35 K C -1.399 175.199 176.600 -0.004 0.000 1.026 35 K CA 0.129 56.421 56.287 0.009 0.000 1.119 35 K CB 0.091 32.586 32.500 -0.008 0.000 0.856 35 K HN 0.641 8.913 8.250 0.037 0.000 0.513 36 L N -4.096 117.119 121.223 -0.013 0.000 2.883 36 L HA -0.248 4.052 4.340 -0.067 0.000 0.559 36 L C 0.647 177.494 176.870 -0.037 0.000 1.001 36 L CA 0.361 55.178 54.840 -0.038 0.000 1.291 36 L CB 0.216 42.259 42.059 -0.027 0.000 1.557 36 L HN -0.341 7.785 8.230 -0.003 0.102 0.761 37 G N 4.168 112.937 108.800 -0.052 0.000 3.353 37 G HA2 -0.066 3.876 3.960 -0.030 0.000 0.247 37 G HA3 -0.066 3.866 3.960 -0.045 0.000 0.247 37 G C -0.218 174.660 174.900 -0.037 0.000 1.025 37 G CA 0.054 45.129 45.100 -0.041 0.000 1.863 37 G HN 0.454 8.698 8.290 -0.076 0.000 0.635 38 T N 0.406 114.941 114.554 -0.030 0.000 3.579 38 T HA 0.071 4.404 4.350 -0.028 0.000 0.328 38 T C 0.005 174.694 174.700 -0.020 0.000 1.481 38 T CA -2.421 59.664 62.100 -0.025 0.000 1.144 38 T CB -1.219 67.636 68.868 -0.022 0.000 1.205 38 T HN -0.332 7.799 8.240 -0.028 0.092 0.812 39 A N 7.036 129.845 122.820 -0.019 0.000 2.125 39 A HA -0.225 4.086 4.320 -0.015 0.000 0.219 39 A C 0.588 178.164 177.584 -0.013 0.000 1.156 39 A CA 2.540 54.568 52.037 -0.016 0.000 0.671 39 A CB -0.448 18.543 19.000 -0.015 0.000 0.794 39 A HN -0.182 7.917 8.150 -0.022 0.038 0.459 40 M N -3.009 116.583 119.600 -0.014 0.000 2.287 40 M HA -0.105 4.368 4.480 -0.010 0.000 0.266 40 M C -0.360 175.934 176.300 -0.010 0.000 1.079 40 M CA 1.530 56.823 55.300 -0.011 0.000 1.146 40 M CB 0.984 33.577 32.600 -0.012 0.000 1.374 40 M HN -0.491 7.729 8.290 -0.016 0.061 0.435 41 N N -2.126 116.567 118.700 -0.011 0.000 2.700 41 N HA 0.300 5.035 4.740 -0.009 0.000 0.242 41 N C -2.717 172.787 175.510 -0.011 0.000 1.541 41 N CA -1.334 51.710 53.050 -0.010 0.000 0.764 41 N CB 1.560 40.042 38.487 -0.009 0.000 1.319 41 N HN -0.688 7.590 8.380 -0.013 0.094 0.518 42 P HA 0.291 4.703 4.420 -0.013 0.000 0.278 42 P C -0.111 177.182 177.300 -0.010 0.000 1.238 42 P CA -0.621 62.472 63.100 -0.012 0.000 0.794 42 P CB 0.877 32.569 31.700 -0.013 0.000 0.955 43 c N 2.730 121.324 118.600 -0.010 0.000 5.139 43 c HA 0.142 4.707 4.570 -0.007 0.000 0.161 43 c C 0.945 175.029 174.090 -0.010 0.000 2.386 43 c CA -0.440 55.885 56.329 -0.008 0.000 1.704 43 c CB -0.045 42.461 42.510 -0.006 0.000 2.111 43 c HN 0.547 8.771 8.230 -0.010 0.000 0.227 44 S N 1.929 117.623 115.700 -0.010 0.000 3.072 44 S HA -0.031 4.432 4.470 -0.012 0.000 0.306 44 S C -0.946 173.643 174.600 -0.018 0.000 1.207 44 S CA 1.153 59.345 58.200 -0.013 0.000 1.008 44 S CB -0.914 62.278 63.200 -0.013 0.000 1.390 44 S HN 0.315 8.620 8.310 -0.009 0.000 0.523 45 R N 2.885 123.374 120.500 -0.018 0.000 2.522 45 R HA 0.275 4.599 4.340 -0.027 0.000 0.418 45 R C -1.790 174.499 176.300 -0.018 0.000 0.973 45 R CA -0.284 55.803 56.100 -0.021 0.000 1.096 45 R CB 1.585 31.872 30.300 -0.020 0.000 1.449 45 R HN 0.008 8.269 8.270 -0.015 0.000 0.622 46 T N 0.000 114.544 114.554 -0.016 0.000 3.816 46 T HA 0.000 4.342 4.350 -0.013 0.000 0.228 46 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 46 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 46 T HN 0.000 8.230 8.240 -0.017 0.000 0.658