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 2exf_1_A DATA FIRST_RESID 12 DATA SEQUENCE NVKCFNCGKE GHTARNCRAP RKKGCWKCGK EGHQMKDCTE RQAN 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 12 N HA 0.000 4.699 4.740 -0.069 0.000 0.220 12 N C 0.000 175.448 175.510 -0.104 0.000 1.280 12 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 12 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 13 V N 0.483 120.305 119.914 -0.152 0.000 2.719 13 V HA -0.016 3.987 4.120 -0.194 0.000 0.289 13 V C -1.192 174.719 176.094 -0.305 0.000 1.167 13 V CA -0.242 61.931 62.300 -0.211 0.000 0.929 13 V CB 1.408 33.114 31.823 -0.194 0.000 1.050 13 V HN 0.101 8.274 8.190 -0.161 -0.080 0.448 14 K N 7.387 127.599 120.400 -0.313 0.000 2.395 14 K HA -0.142 4.078 4.320 -0.313 -0.088 0.283 14 K C -0.989 175.303 176.600 -0.512 0.000 1.068 14 K CA -0.689 55.388 56.287 -0.350 0.000 1.039 14 K CB -2.445 29.896 32.500 -0.264 0.000 0.924 14 K HN 0.097 8.189 8.250 -0.265 0.000 0.468 15 C N 6.060 125.055 119.300 -0.508 0.000 2.633 15 C HA -0.073 4.066 4.460 -0.535 0.000 0.415 15 C C 1.617 176.359 174.990 -0.413 0.000 1.393 15 C CA 1.193 59.913 59.018 -0.498 0.000 1.700 15 C CB -0.060 27.391 27.740 -0.481 0.000 2.541 15 C HN -0.264 7.665 8.230 -0.501 0.000 0.603 16 F N 5.747 125.381 119.950 -0.526 0.000 2.102 16 F HA -0.277 3.915 4.527 -0.559 0.000 0.298 16 F C 0.936 176.382 175.800 -0.590 0.000 1.105 16 F CA 3.162 60.701 58.000 -0.768 0.000 1.239 16 F CB -0.115 37.839 39.000 -1.744 0.000 0.991 16 F HN 0.504 8.445 8.300 -0.598 0.000 0.474 17 N N -1.406 117.152 118.700 -0.237 0.000 2.025 17 N HA -0.167 4.542 4.740 -0.051 0.000 0.194 17 N C 0.741 176.235 175.510 -0.027 0.000 1.044 17 N CA 2.456 55.461 53.050 -0.074 0.000 0.851 17 N CB 0.220 38.721 38.487 0.023 0.000 1.036 17 N HN 0.099 8.342 8.380 -0.228 0.000 0.422 18 C N -5.134 114.154 119.300 -0.020 0.000 2.820 18 C HA 0.282 4.751 4.460 0.015 0.000 0.323 18 C C 1.259 176.234 174.990 -0.025 0.000 1.279 18 C CA -0.255 58.768 59.018 0.008 0.000 1.790 18 C CB 2.599 30.381 27.740 0.071 0.000 2.328 18 C HN -0.591 7.617 8.230 -0.037 0.000 0.579 19 G N 2.195 110.944 108.800 -0.084 0.000 2.475 19 G HA2 -0.310 3.636 3.960 -0.127 0.000 0.209 19 G HA3 -0.310 3.612 3.960 -0.063 0.000 0.209 19 G C -1.545 173.271 174.900 -0.141 0.000 1.127 19 G CA -0.023 45.015 45.100 -0.103 0.000 0.681 19 G HN 0.000 8.121 8.290 -0.126 0.094 0.517 20 K N 2.960 123.305 120.400 -0.091 0.000 2.485 20 K HA -0.221 4.061 4.320 -0.064 0.000 0.277 20 K C -0.287 176.156 176.600 -0.262 0.000 0.990 20 K CA 0.546 56.787 56.287 -0.076 0.000 0.994 20 K CB 0.489 33.039 32.500 0.083 0.000 0.906 20 K HN -0.332 7.824 8.250 -0.032 0.075 0.488 21 E N 1.516 121.606 120.200 -0.183 0.000 2.405 21 E HA -0.089 4.282 4.350 -0.313 -0.208 0.253 21 E C 1.666 178.168 176.600 -0.164 0.000 1.257 21 E CA 0.471 56.739 56.400 -0.221 0.000 0.960 21 E CB 0.476 30.105 29.700 -0.119 0.000 1.077 21 E HN 0.165 8.465 8.360 -0.099 0.000 0.512 22 G N -2.617 106.111 108.800 -0.121 0.000 2.176 22 G HA2 -0.227 3.722 3.960 -0.019 0.000 0.253 22 G HA3 -0.227 3.782 3.960 0.081 0.000 0.253 22 G C -1.386 173.556 174.900 0.069 0.000 0.979 22 G CA 0.916 46.020 45.100 0.007 0.000 0.641 22 G HN 0.338 8.623 8.290 -0.151 -0.085 0.530 23 H N -3.688 115.338 119.070 -0.074 0.000 2.950 23 H HA 0.243 4.765 4.556 -0.057 0.000 0.307 23 H C -2.737 172.531 175.328 -0.099 0.000 1.403 23 H CA -1.544 54.464 56.048 -0.068 0.000 1.145 23 H CB 1.016 30.748 29.762 -0.049 0.000 1.844 23 H HN -0.670 7.283 8.280 -0.441 0.062 0.515 24 T N -7.010 107.536 114.554 -0.013 0.000 2.905 24 T HA 0.320 4.514 4.350 -0.259 0.000 0.283 24 T C 0.934 175.650 174.700 0.026 0.000 1.031 24 T CA -2.648 59.397 62.100 -0.092 0.000 1.002 24 T CB 3.457 72.292 68.868 -0.055 0.000 1.200 24 T HN -0.323 7.985 8.240 0.113 0.000 0.560 25 A N 2.036 124.858 122.820 0.003 0.000 1.903 25 A HA -0.328 4.014 4.320 0.036 0.000 0.219 25 A C 0.916 178.583 177.584 0.140 0.000 1.191 25 A CA 3.075 55.160 52.037 0.080 0.000 0.638 25 A CB -0.455 18.634 19.000 0.148 0.000 0.823 25 A HN 0.540 8.658 8.150 -0.053 0.000 0.451 26 R N -4.844 115.743 120.500 0.146 0.000 2.073 26 R HA -0.260 4.157 4.340 0.129 0.000 0.234 26 R C 1.024 177.379 176.300 0.092 0.000 1.134 26 R CA 2.238 58.411 56.100 0.122 0.000 0.952 26 R CB -0.729 29.638 30.300 0.113 0.000 0.850 26 R HN -0.148 8.213 8.270 0.151 0.000 0.433 27 N N -1.084 117.672 118.700 0.093 0.000 2.188 27 N HA -0.146 4.622 4.740 0.047 0.000 0.184 27 N C 0.512 176.050 175.510 0.046 0.000 1.018 27 N CA 1.463 54.556 53.050 0.071 0.000 0.858 27 N CB 1.197 39.741 38.487 0.095 0.000 0.989 27 N HN -0.502 7.939 8.380 0.102 0.000 0.426 28 C N 1.758 121.123 119.300 0.107 0.000 2.271 28 C HA -0.221 4.215 4.460 -0.039 0.000 0.397 28 C C 0.745 175.736 174.990 0.002 0.000 1.533 28 C CA 0.996 60.053 59.018 0.065 0.000 1.433 28 C CB -0.776 27.050 27.740 0.142 0.000 2.511 28 C HN -0.281 8.052 8.230 0.172 0.000 0.610 29 R N 9.578 130.041 120.500 -0.061 0.000 4.164 29 R HA -0.107 4.221 4.340 -0.019 0.000 0.195 29 R C -1.367 174.923 176.300 -0.015 0.000 1.712 29 R CA 0.441 56.517 56.100 -0.039 0.000 1.457 29 R CB -1.358 28.902 30.300 -0.066 0.000 1.387 29 R HN 0.599 8.783 8.270 -0.144 0.000 0.785 30 A N 3.243 126.070 122.820 0.012 0.000 2.594 30 A HA 0.254 4.584 4.320 0.016 0.000 0.296 30 A C -2.969 174.639 177.584 0.040 0.000 1.061 30 A CA -1.650 50.401 52.037 0.024 0.000 0.689 30 A CB 1.325 20.344 19.000 0.031 0.000 1.280 30 A HN -0.223 7.880 8.150 0.022 0.060 0.406 31 P HA 0.100 4.550 4.420 0.050 0.000 0.267 31 P C -1.095 176.248 177.300 0.072 0.000 1.205 31 P CA 0.004 63.133 63.100 0.050 0.000 0.765 31 P CB 0.851 32.574 31.700 0.038 0.000 0.828 32 R N 1.666 122.224 120.500 0.096 0.000 2.541 32 R HA 0.035 4.647 4.340 0.148 -0.184 0.263 32 R C -0.693 175.700 176.300 0.156 0.000 1.112 32 R CA -1.224 54.967 56.100 0.151 0.000 1.170 32 R CB 0.693 31.114 30.300 0.201 0.000 1.167 32 R HN -0.119 8.203 8.270 0.086 0.000 0.582 33 K N 0.044 120.594 120.400 0.250 0.000 2.144 33 K HA 0.045 4.439 4.320 0.124 0.000 0.270 33 K C 0.532 177.186 176.600 0.091 0.000 1.005 33 K CA -0.434 55.973 56.287 0.201 0.000 0.932 33 K CB 0.727 33.438 32.500 0.351 0.000 1.021 33 K HN 0.115 8.594 8.250 0.382 0.000 0.462 34 K N 3.795 124.194 120.400 -0.002 0.000 2.063 34 K HA -0.072 4.200 4.320 -0.081 0.000 0.204 34 K C 0.517 177.010 176.600 -0.178 0.000 1.039 34 K CA 0.908 57.148 56.287 -0.079 0.000 0.957 34 K CB 0.329 32.797 32.500 -0.055 0.000 0.764 34 K HN 0.366 8.624 8.250 0.014 0.000 0.447 35 G N -1.764 106.937 108.800 -0.165 0.000 2.486 35 G HA2 -0.106 3.675 3.960 -0.297 0.000 0.272 35 G HA3 -0.106 3.721 3.960 -0.221 0.000 0.272 35 G C -0.684 174.016 174.900 -0.332 0.000 1.426 35 G CA -1.052 43.893 45.100 -0.258 0.000 1.058 35 G HN -0.498 7.733 8.290 -0.099 0.000 0.531 36 C N 1.107 120.181 119.300 -0.377 0.000 2.633 36 C HA -0.085 4.248 4.460 -0.349 -0.083 0.415 36 C C 0.966 175.917 174.990 -0.066 0.000 1.393 36 C CA 0.686 59.532 59.018 -0.287 0.000 1.700 36 C CB -0.336 27.244 27.740 -0.266 0.000 2.541 36 C HN -0.198 7.737 8.230 -0.492 0.000 0.603 37 W N 5.444 126.653 121.300 -0.152 0.000 2.380 37 W HA -0.301 4.306 4.660 -0.087 0.000 0.317 37 W C 1.235 177.722 176.519 -0.053 0.000 1.196 37 W CA 2.079 59.349 57.345 -0.125 0.000 1.307 37 W CB -0.043 29.257 29.460 -0.267 0.000 1.157 37 W HN 0.386 8.478 8.180 -0.147 0.000 0.483 38 K N -2.118 118.403 120.400 0.202 0.000 1.967 38 K HA -0.188 4.221 4.320 0.148 0.000 0.212 38 K C 1.598 178.259 176.600 0.102 0.000 1.044 38 K CA 2.147 58.519 56.287 0.143 0.000 0.942 38 K CB 0.074 32.651 32.500 0.129 0.000 0.726 38 K HN -0.056 8.308 8.250 0.191 0.000 0.440 39 C N -4.565 114.790 119.300 0.091 0.000 2.432 39 C HA -0.056 4.449 4.460 0.074 0.000 0.280 39 C C 1.215 176.244 174.990 0.066 0.000 1.353 39 C CA 0.645 59.714 59.018 0.084 0.000 1.766 39 C CB -0.541 27.268 27.740 0.114 0.000 1.924 39 C HN -0.132 8.154 8.230 0.094 0.000 0.509 40 G N 1.247 110.074 108.800 0.044 0.000 2.490 40 G HA2 -0.350 3.711 3.960 0.037 0.000 0.214 40 G HA3 -0.350 3.629 3.960 0.032 0.000 0.214 40 G C -0.806 174.071 174.900 -0.038 0.000 1.151 40 G CA -0.128 44.985 45.100 0.021 0.000 0.684 40 G HN -0.498 7.801 8.290 0.040 0.015 0.518 41 K N 3.049 123.431 120.400 -0.030 0.000 2.484 41 K HA -0.201 4.103 4.320 -0.027 0.000 0.280 41 K C -0.473 175.938 176.600 -0.316 0.000 1.013 41 K CA 0.570 56.824 56.287 -0.055 0.000 1.029 41 K CB 0.412 32.989 32.500 0.128 0.000 0.902 41 K HN -0.360 7.823 8.250 0.032 0.086 0.481 42 E N 2.547 122.616 120.200 -0.218 0.000 2.849 42 E HA -0.004 4.102 4.350 -0.408 0.000 0.257 42 E C 1.494 177.965 176.600 -0.215 0.000 1.306 42 E CA -0.342 55.894 56.400 -0.273 0.000 1.058 42 E CB 1.149 30.767 29.700 -0.135 0.000 1.249 42 E HN 0.073 8.374 8.360 -0.099 0.000 0.638 43 G N -3.148 105.574 108.800 -0.130 0.000 2.179 43 G HA2 -0.257 3.690 3.960 -0.022 0.000 0.260 43 G HA3 -0.257 3.741 3.960 0.063 0.000 0.260 43 G C -1.603 173.330 174.900 0.056 0.000 0.977 43 G CA 0.803 45.899 45.100 -0.006 0.000 0.641 43 G HN 0.490 8.693 8.290 -0.145 0.000 0.533 44 H N -5.250 113.772 119.070 -0.080 0.000 3.060 44 H HA 0.208 4.705 4.556 -0.099 0.000 0.330 44 H C -2.334 172.907 175.328 -0.144 0.000 1.305 44 H CA -1.599 54.391 56.048 -0.098 0.000 1.209 44 H CB 0.718 30.436 29.762 -0.074 0.000 1.913 44 H HN -0.671 7.290 8.280 -0.409 0.074 0.534 45 Q N -0.322 119.405 119.800 -0.122 0.000 2.237 45 Q HA 0.273 4.364 4.340 -0.414 0.000 0.219 45 Q C 0.771 176.685 176.000 -0.144 0.000 0.999 45 Q CA -1.551 54.087 55.803 -0.274 0.000 0.959 45 Q CB 1.902 30.445 28.738 -0.325 0.000 1.173 45 Q HN 0.327 8.956 8.270 -0.035 -0.380 0.527 46 M N 1.537 120.991 119.600 -0.244 0.000 2.159 46 M HA -0.330 4.149 4.480 -0.003 0.000 0.263 46 M C 0.367 176.637 176.300 -0.049 0.000 1.063 46 M CA 3.246 58.490 55.300 -0.093 0.000 1.110 46 M CB -0.722 31.829 32.600 -0.080 0.000 1.374 46 M HN 0.577 8.584 8.290 -0.471 0.000 0.411 47 K N -2.975 117.363 120.400 -0.103 0.000 2.020 47 K HA -0.195 4.110 4.320 -0.026 0.000 0.212 47 K C 0.718 177.300 176.600 -0.030 0.000 1.050 47 K CA 2.242 58.495 56.287 -0.058 0.000 0.929 47 K CB -0.729 31.719 32.500 -0.086 0.000 0.714 47 K HN -0.011 8.117 8.250 -0.204 0.000 0.443 48 D N -2.425 117.958 120.400 -0.028 0.000 2.117 48 D HA -0.090 4.536 4.640 -0.024 0.000 0.198 48 D C 0.497 176.787 176.300 -0.016 0.000 0.982 48 D CA 0.465 54.458 54.000 -0.010 0.000 0.828 48 D CB -0.019 40.792 40.800 0.018 0.000 0.967 48 D HN -0.457 7.811 8.370 -0.055 0.069 0.464 49 C N -1.349 117.975 119.300 0.040 0.000 2.133 49 C HA -0.237 4.113 4.460 -0.184 0.000 0.391 49 C C 1.549 176.490 174.990 -0.081 0.000 1.507 49 C CA 1.312 60.323 59.018 -0.012 0.000 1.498 49 C CB 0.249 28.054 27.740 0.108 0.000 2.583 49 C HN -0.110 8.185 8.230 0.109 0.000 0.570 50 T N 3.510 117.970 114.554 -0.157 0.000 3.044 50 T HA 0.081 4.390 4.350 -0.069 0.000 0.260 50 T C 0.576 175.232 174.700 -0.073 0.000 1.019 50 T CA -0.221 61.816 62.100 -0.106 0.000 0.921 50 T CB 0.451 69.242 68.868 -0.129 0.000 1.053 50 T HN 0.215 8.281 8.240 -0.290 0.000 0.533 51 E N 2.719 122.882 120.200 -0.062 0.000 2.086 51 E HA -0.087 4.244 4.350 -0.032 0.000 0.223 51 E C 0.940 177.539 176.600 -0.002 0.000 0.881 51 E CA 1.401 57.787 56.400 -0.023 0.000 1.137 51 E CB -0.286 29.419 29.700 0.009 0.000 0.985 51 E HN -0.522 7.790 8.360 -0.080 0.000 0.559 52 R N 1.552 122.063 120.500 0.018 0.000 3.956 52 R HA 0.104 4.452 4.340 0.015 0.000 0.237 52 R C -1.198 175.118 176.300 0.025 0.000 1.552 52 R CA -1.131 54.982 56.100 0.022 0.000 1.529 52 R CB -1.975 28.343 30.300 0.030 0.000 1.376 52 R HN 0.176 8.464 8.270 0.031 0.000 0.733 53 Q N 2.667 122.475 119.800 0.014 0.000 2.349 53 Q HA 0.022 4.378 4.340 0.026 0.000 0.254 53 Q C -1.060 174.950 176.000 0.016 0.000 0.980 53 Q CA 0.174 55.987 55.803 0.015 0.000 0.924 53 Q CB 0.033 28.771 28.738 0.001 0.000 1.209 53 Q HN -0.186 8.027 8.270 0.005 0.059 0.445 54 A N 5.358 128.193 122.820 0.025 0.000 1.459 54 A HA 0.102 4.433 4.320 0.020 0.000 0.204 54 A C -1.170 176.434 177.584 0.033 0.000 1.955 54 A CA 0.446 52.498 52.037 0.025 0.000 1.576 54 A CB 0.938 19.951 19.000 0.022 0.000 1.510 54 A HN 0.648 8.818 8.150 0.033 0.000 0.301 55 N N 0.000 118.726 118.700 0.043 0.000 0.000 55 N HA 0.000 4.776 4.740 0.060 0.000 0.000 55 N CA 0.000 53.084 53.050 0.056 0.000 0.000 55 N CB 0.000 38.515 38.487 0.047 0.000 0.000 55 N HN 0.000 8.406 8.380 0.043 0.000 0.000