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 2a51_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTCFNCGKPG HTARMCRQPR QEGCWNCGSK EHRFAQCPK 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 4.285 4.340 -0.091 0.000 0.249 1 L C 0.000 176.730 176.870 -0.234 0.000 1.165 1 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 1 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 2 T N 4.627 118.921 114.554 -0.433 0.000 2.932 2 T HA 0.244 4.249 4.350 -0.632 -0.035 0.318 2 T C -1.062 172.927 174.700 -1.185 0.000 1.265 2 T CA -0.712 60.986 62.100 -0.670 0.000 1.036 2 T CB 1.391 69.983 68.868 -0.460 0.000 1.209 2 T HN -0.421 7.530 8.240 -0.482 0.000 0.484 3 C N 7.521 126.115 119.300 -1.176 0.000 2.627 3 C HA 0.192 4.142 4.460 -0.980 -0.078 0.404 3 C C -0.228 174.157 174.990 -1.008 0.000 1.340 3 C CA -0.135 58.225 59.018 -1.095 0.000 1.758 3 C CB -0.047 27.076 27.740 -1.028 0.000 2.501 3 C HN 0.457 8.017 8.230 -1.117 0.000 0.588 4 F N 6.808 126.614 119.950 -0.240 0.000 2.757 4 F HA -0.009 4.561 4.527 0.072 0.000 0.292 4 F C -0.349 175.579 175.800 0.213 0.000 1.204 4 F CA -0.720 57.320 58.000 0.066 0.000 1.417 4 F CB -1.597 37.555 39.000 0.254 0.000 1.001 4 F HN 0.501 8.412 8.300 -0.649 0.000 0.508 5 N N -0.440 118.300 118.700 0.067 0.000 3.400 5 N HA -0.030 4.868 4.740 0.264 0.000 0.246 5 N C 0.170 175.666 175.510 -0.023 0.000 1.034 5 N CA 1.881 54.998 53.050 0.111 0.000 1.158 5 N CB 1.213 39.744 38.487 0.074 0.000 1.349 5 N HN -0.681 7.407 8.380 -0.295 0.115 0.865 6 C N -1.707 117.474 119.300 -0.199 0.000 2.533 6 C HA 0.397 4.811 4.460 -0.076 0.000 0.272 6 C C 1.195 175.896 174.990 -0.481 0.000 1.371 6 C CA -0.096 58.799 59.018 -0.206 0.000 1.758 6 C CB 0.596 28.274 27.740 -0.104 0.000 1.972 6 C HN -0.625 7.481 8.230 -0.206 0.000 0.522 7 G N 2.079 110.223 108.800 -1.093 0.000 2.132 7 G HA2 -0.324 1.746 3.960 -3.381 0.000 0.234 7 G HA3 -0.324 2.812 3.960 -1.373 0.000 0.234 7 G C -0.862 173.463 174.900 -0.958 0.000 0.989 7 G CA 0.237 44.259 45.100 -1.796 0.000 0.676 7 G HN -0.332 7.295 8.290 -1.053 0.031 0.522 8 K N 1.318 121.289 120.400 -0.715 0.000 2.156 8 K HA 0.417 4.535 4.320 -0.336 0.000 0.271 8 K C -2.113 174.120 176.600 -0.611 0.000 0.995 8 K CA -3.098 52.911 56.287 -0.464 0.000 0.890 8 K CB 0.700 33.082 32.500 -0.197 0.000 1.073 8 K HN -0.833 6.981 8.250 -0.726 0.000 0.454 9 P HA -0.108 4.044 4.420 -0.445 0.000 0.277 9 P C 0.220 177.375 177.300 -0.241 0.000 1.271 9 P CA 0.078 62.975 63.100 -0.339 0.000 0.795 9 P CB 0.926 32.513 31.700 -0.189 0.000 1.101 10 G N -1.817 106.874 108.800 -0.180 0.000 2.176 10 G HA2 -0.367 3.557 3.960 -0.060 0.000 0.253 10 G HA3 -0.367 3.587 3.960 -0.011 0.000 0.253 10 G C -1.286 173.618 174.900 0.007 0.000 0.979 10 G CA 0.489 45.553 45.100 -0.060 0.000 0.641 10 G HN 0.018 8.184 8.290 -0.206 0.000 0.530 11 H N -3.578 115.376 119.070 -0.193 0.000 2.950 11 H HA 0.303 4.772 4.556 -0.146 0.000 0.272 11 H C -3.018 172.139 175.328 -0.285 0.000 1.495 11 H CA -1.750 54.183 56.048 -0.191 0.000 1.183 11 H CB 0.681 30.345 29.762 -0.163 0.000 1.867 11 H HN -0.512 7.460 8.280 -0.411 0.062 0.597 12 T N -2.826 111.653 114.554 -0.125 0.000 2.906 12 T HA 0.300 4.286 4.350 -0.608 0.000 0.295 12 T C -0.058 174.587 174.700 -0.092 0.000 1.061 12 T CA -2.109 59.832 62.100 -0.264 0.000 1.000 12 T CB 3.293 72.098 68.868 -0.105 0.000 1.103 12 T HN -0.193 8.122 8.240 0.126 0.000 0.486 13 A N 3.680 126.428 122.820 -0.121 0.000 1.986 13 A HA -0.263 4.065 4.320 0.013 0.000 0.220 13 A C 0.039 177.669 177.584 0.075 0.000 1.171 13 A CA 2.542 54.597 52.037 0.030 0.000 0.640 13 A CB -0.077 19.011 19.000 0.146 0.000 0.811 13 A HN 0.676 8.675 8.150 -0.251 0.000 0.451 14 R N -3.837 116.714 120.500 0.085 0.000 2.096 14 R HA -0.235 4.151 4.340 0.078 0.000 0.240 14 R C 1.574 177.901 176.300 0.044 0.000 1.139 14 R CA 2.068 58.212 56.100 0.072 0.000 0.952 14 R CB -0.923 29.422 30.300 0.075 0.000 0.854 14 R HN 0.068 8.360 8.270 0.092 0.033 0.436 15 M N -3.877 115.746 119.600 0.039 0.000 2.334 15 M HA -0.044 4.435 4.480 -0.002 0.000 0.266 15 M C 0.705 176.992 176.300 -0.020 0.000 1.082 15 M CA -0.190 55.115 55.300 0.008 0.000 1.141 15 M CB 0.088 32.693 32.600 0.009 0.000 1.380 15 M HN -0.688 7.519 8.290 0.051 0.114 0.440 16 C N 1.784 121.099 119.300 0.025 0.000 2.648 16 C HA -0.174 4.206 4.460 -0.134 0.000 0.415 16 C C 0.602 175.581 174.990 -0.018 0.000 1.366 16 C CA 1.333 60.344 59.018 -0.012 0.000 1.756 16 C CB -0.265 27.531 27.740 0.094 0.000 2.549 16 C HN -0.304 7.875 8.230 0.081 0.099 0.597 17 R N 6.282 126.752 120.500 -0.050 0.000 2.161 17 R HA -0.096 4.234 4.340 -0.016 0.000 0.213 17 R C 0.392 176.682 176.300 -0.015 0.000 1.055 17 R CA 0.392 56.474 56.100 -0.030 0.000 0.996 17 R CB 0.240 30.513 30.300 -0.045 0.000 0.901 17 R HN 0.311 8.524 8.270 -0.094 0.000 0.456 18 Q N -0.114 119.674 119.800 -0.020 0.000 2.479 18 Q HA -0.033 4.301 4.340 -0.010 0.000 0.267 18 Q C -1.491 174.517 176.000 0.013 0.000 1.071 18 Q CA -0.781 55.018 55.803 -0.007 0.000 0.935 18 Q CB -0.334 28.398 28.738 -0.010 0.000 1.295 18 Q HN -0.332 7.916 8.270 -0.037 0.000 0.476 19 P HA 0.031 4.474 4.420 0.039 0.000 0.278 19 P C -0.923 176.406 177.300 0.048 0.000 1.266 19 P CA -0.796 62.324 63.100 0.034 0.000 0.807 19 P CB 1.037 32.755 31.700 0.030 0.000 1.094 20 R N -0.937 119.606 120.500 0.071 0.000 2.784 20 R HA -0.264 4.352 4.340 0.110 -0.210 0.266 20 R C 0.074 176.438 176.300 0.105 0.000 1.044 20 R CA 0.554 56.718 56.100 0.106 0.000 1.151 20 R CB 0.416 30.794 30.300 0.130 0.000 1.037 20 R HN 0.178 8.491 8.270 0.071 0.000 0.478 21 Q N 0.775 120.668 119.800 0.155 0.000 2.382 21 Q HA 0.011 4.416 4.340 0.109 0.000 0.229 21 Q C 0.491 176.576 176.000 0.142 0.000 1.006 21 Q CA -0.028 55.869 55.803 0.158 0.000 0.916 21 Q CB 1.337 30.224 28.738 0.250 0.000 1.235 21 Q HN -0.102 8.294 8.270 0.211 0.000 0.512 22 E N -0.491 119.774 120.200 0.108 0.000 2.033 22 E HA -0.301 4.089 4.350 0.066 0.000 0.199 22 E C 0.296 176.944 176.600 0.079 0.000 1.011 22 E CA 2.359 58.805 56.400 0.077 0.000 0.815 22 E CB 0.384 30.117 29.700 0.055 0.000 0.755 22 E HN 0.436 8.857 8.360 0.102 0.000 0.451 23 G N -4.891 103.960 108.800 0.085 0.000 3.039 23 G HA2 0.271 4.270 3.960 0.064 0.000 0.202 23 G HA3 0.271 4.383 3.960 -0.015 -0.161 0.202 23 G C -2.011 172.931 174.900 0.071 0.000 1.151 23 G CA -0.706 44.424 45.100 0.050 0.000 0.836 23 G HN -0.523 8.162 8.290 0.102 -0.334 0.598 24 C N 3.917 123.201 119.300 -0.027 0.000 2.667 24 C HA 0.124 4.556 4.460 -0.100 -0.032 0.385 24 C C 0.994 175.978 174.990 -0.010 0.000 1.299 24 C CA 0.699 59.681 59.018 -0.061 0.000 1.554 24 C CB -1.843 25.867 27.740 -0.050 0.000 2.275 24 C HN 0.050 8.203 8.230 -0.129 0.000 0.588 25 W N 6.426 127.802 121.300 0.128 0.000 2.519 25 W HA -0.224 4.459 4.660 0.038 0.000 0.266 25 W C -0.490 176.064 176.519 0.059 0.000 1.253 25 W CA 1.478 58.859 57.345 0.060 0.000 1.274 25 W CB -0.805 28.669 29.460 0.023 0.000 1.114 25 W HN 0.207 8.223 8.180 -0.273 0.000 0.596 26 N N 0.584 119.080 118.700 -0.341 0.000 2.109 26 N HA -0.212 4.520 4.740 -0.014 0.000 0.188 26 N C -0.069 175.425 175.510 -0.027 0.000 1.034 26 N CA 2.181 55.047 53.050 -0.306 0.000 0.846 26 N CB -0.027 38.092 38.487 -0.613 0.000 1.010 26 N HN -0.262 7.629 8.380 -0.732 0.050 0.425 27 C N -3.876 115.409 119.300 -0.025 0.000 2.964 27 C HA 0.565 5.046 4.460 0.036 0.000 0.358 27 C C 0.977 175.976 174.990 0.015 0.000 1.289 27 C CA -0.083 58.951 59.018 0.027 0.000 1.856 27 C CB 2.683 30.465 27.740 0.069 0.000 2.488 27 C HN -0.405 7.785 8.230 -0.066 0.000 0.604 28 G N 1.918 110.709 108.800 -0.014 0.000 2.211 28 G HA2 -0.298 3.732 3.960 0.013 0.000 0.201 28 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.201 28 G C -0.340 174.501 174.900 -0.098 0.000 0.997 28 G CA -0.172 44.915 45.100 -0.022 0.000 0.652 28 G HN 0.039 8.200 8.290 -0.028 0.112 0.500 29 S N 0.440 115.998 115.700 -0.236 0.000 2.560 29 S HA -0.029 4.300 4.470 -0.236 0.000 0.284 29 S C -0.104 174.309 174.600 -0.311 0.000 1.327 29 S CA -0.043 57.922 58.200 -0.393 0.000 1.055 29 S CB 1.300 63.899 63.200 -1.000 0.000 0.868 29 S HN -0.523 7.642 8.310 -0.241 0.000 0.506 30 K N 6.151 126.433 120.400 -0.197 0.000 2.242 30 K HA -0.007 4.268 4.320 -0.075 0.000 0.200 30 K C 1.082 177.626 176.600 -0.094 0.000 1.050 30 K CA 1.244 57.469 56.287 -0.104 0.000 0.981 30 K CB 0.226 32.693 32.500 -0.056 0.000 0.795 30 K HN 0.601 8.748 8.250 -0.172 0.000 0.477 31 E N -2.487 117.644 120.200 -0.115 0.000 2.051 31 E HA -0.197 4.142 4.350 -0.018 0.000 0.192 31 E C 0.639 177.242 176.600 0.005 0.000 0.991 31 E CA 1.889 58.262 56.400 -0.044 0.000 0.799 31 E CB 0.319 30.006 29.700 -0.022 0.000 0.748 31 E HN -0.073 8.194 8.360 -0.156 0.000 0.449 32 H N -3.985 115.075 119.070 -0.016 0.000 2.615 32 H HA 0.266 4.806 4.556 -0.027 0.000 0.346 32 H C -1.399 173.911 175.328 -0.029 0.000 1.200 32 H CA -1.972 54.058 56.048 -0.031 0.000 1.264 32 H CB 1.697 31.428 29.762 -0.053 0.000 1.699 32 H HN -0.633 7.451 8.280 -0.327 0.000 0.567 33 R N -3.200 117.423 120.500 0.206 0.000 2.700 33 R HA 0.120 4.456 4.340 0.100 0.064 0.253 33 R C 0.701 177.041 176.300 0.067 0.000 1.091 33 R CA -1.424 54.748 56.100 0.120 0.000 1.104 33 R CB 2.062 32.418 30.300 0.092 0.000 1.202 33 R HN 0.326 8.706 8.270 0.183 0.000 0.532 34 F N 1.843 121.686 119.950 -0.178 0.000 2.095 34 F HA -0.261 4.009 4.527 -0.428 0.000 0.298 34 F C 0.904 176.582 175.800 -0.203 0.000 1.104 34 F CA 3.189 60.946 58.000 -0.407 0.000 1.232 34 F CB -0.049 38.357 39.000 -0.989 0.000 0.987 34 F HN 0.682 9.041 8.300 0.098 0.000 0.475 35 A N -2.745 119.644 122.820 -0.718 0.000 1.978 35 A HA -0.290 3.389 4.320 -1.068 0.000 0.220 35 A C 0.945 178.263 177.584 -0.444 0.000 1.170 35 A CA 1.854 53.493 52.037 -0.662 0.000 0.636 35 A CB -0.729 18.131 19.000 -0.234 0.000 0.810 35 A HN 0.140 8.182 8.150 -0.180 0.000 0.448 36 Q N -3.440 116.179 119.800 -0.301 0.000 2.096 36 Q HA -0.065 4.144 4.340 -0.218 0.000 0.197 36 Q C 0.531 176.304 176.000 -0.378 0.000 0.964 36 Q CA 1.019 56.670 55.803 -0.253 0.000 0.838 36 Q CB 0.739 29.401 28.738 -0.128 0.000 0.906 36 Q HN -0.661 7.321 8.270 -0.231 0.149 0.444 37 C N 1.690 120.721 119.300 -0.449 0.000 2.611 37 C HA -0.089 3.850 4.460 -0.868 0.000 0.416 37 C C -1.460 173.320 174.990 -0.349 0.000 1.366 37 C CA -0.607 58.104 59.018 -0.513 0.000 1.761 37 C CB -1.097 26.480 27.740 -0.272 0.000 2.619 37 C HN -0.277 7.657 8.230 -0.347 0.088 0.606 38 P HA -0.114 4.197 4.420 -0.182 0.000 0.216 38 P C -0.514 176.703 177.300 -0.138 0.000 1.150 38 P CA 1.067 64.058 63.100 -0.182 0.000 0.837 38 P CB 0.235 31.852 31.700 -0.138 0.000 0.786 39 K N 0.000 120.333 120.400 -0.112 0.000 2.780 39 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 39 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 39 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 39 K HN 0.000 8.156 8.250 -0.127 0.018 0.543