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 1iy5_11_A DATA FIRST_RESID 3 DATA SEQUENCE AVSVDcSEYP KPAcTMEYRP LcGSDNKTYG NKcNFcNAVV ESNGTLTLSH DATA SEQUENCE FGKc 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 3 A HA 0.000 4.254 4.320 -0.110 0.000 0.244 3 A C 0.000 177.483 177.584 -0.168 0.000 1.274 3 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 3 A CB 0.000 19.016 19.000 0.027 0.000 0.831 4 V N -1.876 117.686 119.914 -0.587 0.000 3.170 4 V HA 0.106 4.202 4.120 -0.040 0.000 0.309 4 V C 0.156 176.216 176.094 -0.056 0.000 1.071 4 V CA -0.816 61.153 62.300 -0.551 0.000 1.063 4 V CB 1.513 32.493 31.823 -1.406 0.000 1.123 4 V HN -0.113 7.657 8.190 -0.701 0.000 0.464 5 S N 1.755 117.475 115.700 0.033 0.000 3.402 5 S HA -0.279 4.242 4.470 0.087 0.000 0.329 5 S C -0.893 173.768 174.600 0.102 0.000 1.194 5 S CA 1.210 59.478 58.200 0.113 0.000 0.951 5 S CB -0.578 62.760 63.200 0.231 0.000 0.975 5 S HN 0.193 8.526 8.310 0.038 0.000 0.574 6 V N -2.331 117.630 119.914 0.079 0.000 3.160 6 V HA 0.020 4.174 4.120 0.057 0.000 0.310 6 V C -1.618 174.510 176.094 0.057 0.000 1.181 6 V CA -1.873 60.466 62.300 0.065 0.000 1.047 6 V CB 3.223 35.087 31.823 0.069 0.000 1.068 6 V HN -0.881 7.304 8.190 0.071 0.047 0.441 7 D N 2.314 122.748 120.400 0.056 0.000 2.359 7 D HA 0.045 4.714 4.640 0.048 0.000 0.250 7 D C 0.223 176.572 176.300 0.082 0.000 1.264 7 D CA 0.665 54.700 54.000 0.058 0.000 0.911 7 D CB -0.270 40.562 40.800 0.054 0.000 1.056 7 D HN 0.111 8.513 8.370 0.053 0.000 0.499 8 c N 4.749 123.384 118.600 0.058 0.000 2.454 8 c HA 0.094 4.742 4.570 0.131 0.000 0.321 8 c C 0.527 174.730 174.090 0.188 0.000 1.299 8 c CA -1.209 55.158 56.329 0.063 0.000 1.683 8 c CB -2.443 39.975 42.510 -0.154 0.000 1.772 8 c HN 0.332 8.583 8.230 0.035 0.000 0.596 9 S N 0.834 116.618 115.700 0.140 0.000 2.500 9 S HA -0.225 4.305 4.470 0.101 0.000 0.239 9 S C 0.766 175.456 174.600 0.150 0.000 0.989 9 S CA 2.005 60.277 58.200 0.119 0.000 0.951 9 S CB -0.212 63.030 63.200 0.071 0.000 0.759 9 S HN -0.467 7.945 8.310 0.106 -0.039 0.523 10 E N 0.289 120.625 120.200 0.226 0.000 2.303 10 E HA 0.023 4.379 4.350 0.010 0.000 0.211 10 E C -1.686 174.854 176.600 -0.101 0.000 1.223 10 E CA -0.121 56.320 56.400 0.067 0.000 1.344 10 E CB -0.289 29.417 29.700 0.011 0.000 1.299 10 E HN -0.031 8.436 8.360 0.300 0.073 0.441 11 Y N -2.318 117.979 120.300 -0.005 0.000 2.609 11 Y HA 0.107 4.729 4.550 -0.011 -0.077 0.342 11 Y C -1.752 174.140 175.900 -0.014 0.000 1.058 11 Y CA -2.479 55.614 58.100 -0.012 0.000 1.055 11 Y CB 1.579 40.027 38.460 -0.021 0.000 1.292 11 Y HN -1.059 7.265 8.280 0.269 0.118 0.476 12 P HA 0.110 4.832 4.420 0.324 -0.108 0.277 12 P C -1.832 175.421 177.300 -0.079 0.000 1.240 12 P CA -0.747 62.423 63.100 0.117 0.000 0.798 12 P CB 1.016 32.766 31.700 0.084 0.000 0.979 13 K N 1.094 121.381 120.400 -0.188 0.000 2.185 13 K HA 0.321 4.514 4.320 -0.211 0.000 0.269 13 K C -0.771 175.769 176.600 -0.100 0.000 0.987 13 K CA -1.802 54.346 56.287 -0.232 0.000 0.865 13 K CB 0.131 32.390 32.500 -0.400 0.000 1.090 13 K HN 0.145 8.329 8.250 -0.111 0.000 0.450 14 P HA -0.101 4.302 4.420 -0.027 0.000 0.245 14 P C -2.061 175.217 177.300 -0.037 0.000 1.212 14 P CA 0.408 63.483 63.100 -0.041 0.000 0.774 14 P CB 0.260 31.939 31.700 -0.036 0.000 0.999 15 A N -2.005 120.784 122.820 -0.052 0.000 2.555 15 A HA 0.144 4.452 4.320 -0.021 0.000 0.297 15 A C -2.271 175.287 177.584 -0.043 0.000 1.060 15 A CA -0.522 51.493 52.037 -0.036 0.000 0.710 15 A CB 1.405 20.386 19.000 -0.032 0.000 1.282 15 A HN -0.592 7.411 8.150 -0.080 0.099 0.399 16 c N -1.154 117.435 118.600 -0.018 0.000 3.235 16 c HA 0.374 4.928 4.570 -0.026 0.000 0.351 16 c C -1.214 172.880 174.090 0.006 0.000 1.520 16 c CA -0.891 55.434 56.329 -0.008 0.000 1.474 16 c CB 2.120 44.641 42.510 0.018 0.000 2.019 16 c HN 0.307 8.532 8.230 -0.008 0.000 0.446 17 T N 0.684 115.249 114.554 0.018 0.000 2.883 17 T HA 0.331 4.693 4.350 0.021 0.000 0.284 17 T C -0.252 174.468 174.700 0.034 0.000 1.041 17 T CA -0.618 61.497 62.100 0.025 0.000 1.007 17 T CB 1.085 69.969 68.868 0.027 0.000 1.220 17 T HN -0.333 7.922 8.240 0.025 0.000 0.552 18 M N 0.760 120.386 119.600 0.043 0.000 2.581 18 M HA 0.069 4.571 4.480 0.038 0.000 0.224 18 M C -0.682 175.665 176.300 0.077 0.000 1.171 18 M CA -0.330 55.003 55.300 0.056 0.000 0.993 18 M CB 0.178 32.822 32.600 0.073 0.000 1.685 18 M HN -0.042 8.274 8.290 0.043 0.000 0.479 19 E N 0.073 120.312 120.200 0.066 0.000 2.765 19 E HA -0.220 4.193 4.350 0.105 0.000 0.256 19 E C -1.421 175.233 176.600 0.091 0.000 0.935 19 E CA 0.783 57.234 56.400 0.086 0.000 0.954 19 E CB 0.151 29.889 29.700 0.065 0.000 0.908 19 E HN -0.535 7.740 8.360 0.052 0.117 0.500 20 Y N 5.568 125.891 120.300 0.038 0.000 2.477 20 Y HA -0.010 4.567 4.550 0.046 0.000 0.349 20 Y C 0.139 176.065 175.900 0.043 0.000 0.977 20 Y CA 0.562 58.686 58.100 0.040 0.000 1.214 20 Y CB 0.430 38.910 38.460 0.033 0.000 1.124 20 Y HN 0.181 8.614 8.280 0.254 0.000 0.521 21 R N 6.088 126.597 120.500 0.015 0.000 2.695 21 R HA 0.370 4.789 4.340 0.133 0.000 0.288 21 R C -2.752 173.556 176.300 0.012 0.000 1.344 21 R CA -2.840 53.299 56.100 0.066 0.000 1.005 21 R CB 2.182 32.518 30.300 0.060 0.000 1.233 21 R HN 0.215 8.381 8.270 -0.173 0.000 0.442 22 P HA 0.304 4.940 4.420 -0.007 -0.220 0.280 22 P C -1.762 175.524 177.300 -0.023 0.000 1.300 22 P CA -0.769 62.343 63.100 0.019 0.000 0.785 22 P CB 0.241 31.984 31.700 0.072 0.000 0.874 23 L N 4.189 125.403 121.223 -0.015 0.000 2.319 23 L HA 0.273 4.521 4.340 -0.281 -0.076 0.281 23 L C -0.887 175.966 176.870 -0.028 0.000 1.005 23 L CA -1.214 53.542 54.840 -0.141 0.000 0.828 23 L CB 2.796 44.716 42.059 -0.231 0.000 1.227 23 L HN -0.441 7.830 8.230 0.069 0.000 0.415 24 c N 5.481 123.931 118.600 -0.250 0.000 2.349 24 c HA 0.530 5.314 4.570 0.001 -0.213 0.348 24 c C 0.930 175.051 174.090 0.051 0.000 1.223 24 c CA -0.576 55.700 56.329 -0.089 0.000 1.746 24 c CB -0.637 41.794 42.510 -0.132 0.000 2.360 24 c HN 0.119 8.114 8.230 -0.520 -0.078 0.533 25 G N 4.814 113.776 108.800 0.270 0.000 2.544 25 G HA2 0.048 4.483 3.960 0.536 0.000 0.242 25 G HA3 0.048 4.404 3.960 0.515 -0.087 0.242 25 G C 0.103 175.111 174.900 0.179 0.000 1.247 25 G CA -0.288 45.050 45.100 0.396 0.000 0.840 25 G HN 0.269 8.697 8.290 0.230 0.000 0.578 26 S N 2.775 118.568 115.700 0.155 0.000 2.493 26 S HA -0.269 4.283 4.470 0.086 -0.031 0.243 26 S C 0.427 175.067 174.600 0.067 0.000 0.991 26 S CA 2.078 60.332 58.200 0.091 0.000 0.957 26 S CB 0.016 63.260 63.200 0.073 0.000 0.756 26 S HN 0.019 8.365 8.310 0.202 0.086 0.521 27 D N -1.301 119.139 120.400 0.066 0.000 2.324 27 D HA -0.020 4.634 4.640 0.023 0.000 0.235 27 D C -0.023 176.287 176.300 0.016 0.000 1.095 27 D CA -0.404 53.614 54.000 0.029 0.000 0.871 27 D CB -0.709 40.101 40.800 0.016 0.000 0.906 27 D HN -0.220 8.135 8.370 0.098 0.074 0.522 28 N N -3.212 115.507 118.700 0.033 0.000 2.815 28 N HA -0.546 4.222 4.740 0.048 0.000 0.248 28 N C -1.752 173.752 175.510 -0.010 0.000 1.110 28 N CA 1.431 54.495 53.050 0.023 0.000 0.699 28 N CB -1.173 37.320 38.487 0.010 0.000 1.040 28 N HN 0.026 8.329 8.380 0.057 0.111 0.555 29 K N -1.306 119.072 120.400 -0.036 0.000 2.400 29 K HA 0.303 4.556 4.320 -0.113 0.000 0.246 29 K C -2.382 174.110 176.600 -0.180 0.000 0.995 29 K CA -1.712 54.489 56.287 -0.142 0.000 0.840 29 K CB 3.592 35.938 32.500 -0.255 0.000 1.293 29 K HN -0.853 7.486 8.250 0.002 -0.088 0.445 30 T N 2.065 116.472 114.554 -0.244 0.000 2.859 30 T HA 0.164 4.458 4.350 -0.093 0.000 0.281 30 T C -0.935 173.560 174.700 -0.341 0.000 1.005 30 T CA -0.379 61.612 62.100 -0.181 0.000 1.025 30 T CB 1.398 70.219 68.868 -0.080 0.000 0.977 30 T HN 0.055 8.148 8.240 -0.245 0.000 0.458 31 Y N 3.055 123.346 120.300 -0.015 0.000 2.549 31 Y HA 0.146 4.693 4.550 -0.006 0.000 0.339 31 Y C 0.697 176.561 175.900 -0.061 0.000 1.053 31 Y CA -0.624 57.472 58.100 -0.007 0.000 1.105 31 Y CB 3.956 42.457 38.460 0.069 0.000 1.258 31 Y HN 0.003 8.239 8.280 0.074 0.088 0.478 32 G N -0.824 108.057 108.800 0.134 0.000 2.539 32 G HA2 -0.221 3.633 3.960 -0.177 0.000 0.215 32 G HA3 -0.221 3.698 3.960 -0.070 0.000 0.215 32 G C -2.328 172.532 174.900 -0.067 0.000 1.141 32 G CA 0.143 45.205 45.100 -0.063 0.000 0.806 32 G HN 0.572 9.010 8.290 0.247 0.000 0.533 33 N N -6.445 112.281 118.700 0.043 0.000 3.951 33 N HA 0.170 5.141 4.740 0.014 -0.223 0.222 33 N C -0.892 174.647 175.510 0.048 0.000 1.352 33 N CA -1.026 52.040 53.050 0.028 0.000 0.852 33 N CB 1.272 39.769 38.487 0.016 0.000 1.444 33 N HN -0.881 7.577 8.380 0.130 0.000 0.473 34 K N -2.659 117.767 120.400 0.043 0.000 2.362 34 K HA -0.368 3.947 4.320 -0.008 0.000 0.202 34 K C 1.258 177.930 176.600 0.119 0.000 1.045 34 K CA 3.114 59.430 56.287 0.048 0.000 0.936 34 K CB -0.649 31.894 32.500 0.072 0.000 0.747 34 K HN 0.392 8.669 8.250 0.044 0.000 0.467 35 c N 0.177 118.878 118.600 0.169 0.000 2.476 35 c HA 0.025 4.966 4.570 0.618 0.000 0.278 35 c C 1.651 175.848 174.090 0.178 0.000 1.274 35 c CA 1.166 57.673 56.329 0.297 0.000 1.713 35 c CB -1.626 40.991 42.510 0.179 0.000 2.039 35 c HN -0.005 8.353 8.230 0.122 -0.056 0.484 36 N N -0.278 118.468 118.700 0.077 0.000 2.515 36 N HA -0.131 4.643 4.740 0.056 0.000 0.185 36 N C 2.132 177.464 175.510 -0.297 0.000 1.109 36 N CA 2.806 55.877 53.050 0.034 0.000 0.903 36 N CB 0.398 38.999 38.487 0.189 0.000 0.969 36 N HN -0.282 8.455 8.380 0.088 -0.304 0.450 37 F N 2.123 121.719 119.950 -0.589 0.000 2.222 37 F HA -0.135 3.294 4.527 -1.829 0.000 0.285 37 F C 0.629 176.024 175.800 -0.675 0.000 1.068 37 F CA 3.921 61.313 58.000 -1.013 0.000 1.265 37 F CB 0.730 39.261 39.000 -0.781 0.000 1.087 37 F HN -0.511 7.538 8.300 -0.113 0.182 0.511 38 c N -1.578 116.748 118.600 -0.456 0.000 2.411 38 c HA -0.340 3.926 4.570 -0.506 0.000 0.279 38 c C 2.171 175.800 174.090 -0.769 0.000 1.288 38 c CA 2.935 58.786 56.329 -0.796 0.000 1.764 38 c CB -2.129 39.364 42.510 -1.696 0.000 1.974 38 c HN -0.097 7.971 8.230 -0.270 0.000 0.498 39 N N -0.837 117.532 118.700 -0.552 0.000 2.171 39 N HA -0.263 4.423 4.740 -0.091 0.000 0.184 39 N C 1.457 176.826 175.510 -0.235 0.000 1.021 39 N CA 3.129 56.068 53.050 -0.184 0.000 0.854 39 N CB -0.265 38.245 38.487 0.040 0.000 0.994 39 N HN -0.504 7.560 8.380 -0.495 0.020 0.426 40 A N -0.173 122.439 122.820 -0.347 0.000 2.070 40 A HA -0.192 4.049 4.320 -0.131 0.000 0.220 40 A C 2.203 179.567 177.584 -0.366 0.000 1.159 40 A CA 2.677 54.540 52.037 -0.291 0.000 0.656 40 A CB -0.796 18.024 19.000 -0.300 0.000 0.800 40 A HN -0.612 7.193 8.150 -0.442 0.080 0.453 41 V N -2.154 117.453 119.914 -0.512 0.000 2.649 41 V HA -0.323 3.575 4.120 -0.371 0.000 0.248 41 V C 1.188 177.146 176.094 -0.227 0.000 1.054 41 V CA 3.621 65.678 62.300 -0.406 0.000 1.073 41 V CB 0.152 31.695 31.823 -0.467 0.000 0.699 41 V HN -0.169 7.485 8.190 -0.613 0.168 0.463 42 V N -1.425 118.371 119.914 -0.197 0.000 3.141 42 V HA -0.346 3.725 4.120 -0.082 0.000 0.265 42 V C 1.619 177.669 176.094 -0.073 0.000 1.126 42 V CA 2.984 65.226 62.300 -0.097 0.000 1.141 42 V CB -0.957 30.841 31.823 -0.042 0.000 0.743 42 V HN -0.420 7.507 8.190 -0.251 0.112 0.492 43 E N -1.680 118.465 120.200 -0.091 0.000 2.201 43 E HA -0.054 4.271 4.350 -0.042 0.000 0.193 43 E C 0.880 177.443 176.600 -0.062 0.000 0.957 43 E CA 1.501 57.864 56.400 -0.060 0.000 0.858 43 E CB 0.455 30.124 29.700 -0.052 0.000 0.816 43 E HN -0.607 7.500 8.360 -0.133 0.173 0.475 44 S N -2.147 113.501 115.700 -0.086 0.000 2.603 44 S HA -0.086 4.352 4.470 -0.054 0.000 0.229 44 S C -0.421 174.143 174.600 -0.060 0.000 0.972 44 S CA 1.067 59.224 58.200 -0.072 0.000 0.935 44 S CB 0.588 63.733 63.200 -0.092 0.000 0.769 44 S HN -0.277 7.961 8.310 -0.120 0.000 0.536 45 N N -3.491 115.172 118.700 -0.061 0.000 2.925 45 N HA -0.293 4.423 4.740 -0.040 0.000 0.244 45 N C -0.245 175.236 175.510 -0.048 0.000 1.000 45 N CA 0.845 53.868 53.050 -0.045 0.000 0.895 45 N CB -0.802 37.666 38.487 -0.032 0.000 1.119 45 N HN -0.490 7.766 8.380 -0.071 0.082 0.569 46 G N -4.656 104.103 108.800 -0.068 0.000 2.179 46 G HA2 -0.349 3.564 3.960 -0.079 0.000 0.220 46 G HA3 -0.349 3.586 3.960 -0.042 0.000 0.220 46 G C 0.243 175.112 174.900 -0.052 0.000 0.990 46 G CA 0.170 45.233 45.100 -0.061 0.000 0.646 46 G HN -0.178 8.004 8.290 -0.090 0.054 0.517 47 T N -1.501 113.021 114.554 -0.054 0.000 3.278 47 T HA -0.160 4.175 4.350 -0.026 0.000 0.251 47 T C -0.828 173.844 174.700 -0.046 0.000 1.039 47 T CA 0.012 62.090 62.100 -0.038 0.000 0.935 47 T CB 0.290 69.140 68.868 -0.030 0.000 1.034 47 T HN -0.521 7.508 8.240 -0.059 0.176 0.575 48 L N 0.287 121.462 121.223 -0.080 0.000 2.385 48 L HA 0.262 4.574 4.340 -0.046 0.000 0.273 48 L C -1.732 175.091 176.870 -0.079 0.000 0.990 48 L CA -0.459 54.320 54.840 -0.101 0.000 0.821 48 L CB 2.728 44.666 42.059 -0.201 0.000 1.279 48 L HN -0.798 7.264 8.230 -0.096 0.111 0.412 49 T N 0.753 115.336 114.554 0.048 0.000 2.572 49 T HA 0.263 4.784 4.350 0.285 0.000 0.244 49 T C -1.760 173.177 174.700 0.395 0.000 0.860 49 T CA -2.312 59.915 62.100 0.212 0.000 1.125 49 T CB 2.320 71.251 68.868 0.105 0.000 1.491 49 T HN -0.062 8.209 8.240 0.053 0.000 0.532 50 L N -1.178 120.137 121.223 0.153 0.000 2.409 50 L HA 0.233 4.785 4.340 0.094 -0.155 0.272 50 L C -0.928 175.897 176.870 -0.075 0.000 0.980 50 L CA -0.444 54.348 54.840 -0.080 0.000 0.826 50 L CB 2.670 44.315 42.059 -0.691 0.000 1.268 50 L HN 0.213 8.490 8.230 0.078 0.000 0.407 51 S N 5.545 121.246 115.700 0.001 0.000 2.470 51 S HA -0.017 4.492 4.470 0.066 0.000 0.225 51 S C -0.719 173.970 174.600 0.149 0.000 1.006 51 S CA 1.730 59.978 58.200 0.081 0.000 0.934 51 S CB 1.153 64.433 63.200 0.134 0.000 0.778 51 S HN 0.527 8.792 8.310 0.028 0.061 0.517 52 H N -2.983 116.047 119.070 -0.067 0.000 3.218 52 H HA 0.056 4.662 4.556 0.083 0.000 0.300 52 H C -2.599 172.722 175.328 -0.013 0.000 1.304 52 H CA -0.719 55.336 56.048 0.011 0.000 1.562 52 H CB -0.282 29.506 29.762 0.043 0.000 2.216 52 H HN -0.762 7.424 8.280 -0.155 0.000 0.371 53 F N 3.074 122.893 119.950 -0.219 0.000 2.327 53 F HA -0.262 4.082 4.527 -0.305 0.000 0.340 53 F C 0.120 175.743 175.800 -0.295 0.000 1.125 53 F CA 1.507 59.352 58.000 -0.258 0.000 0.910 53 F CB -0.846 38.071 39.000 -0.138 0.000 0.934 53 F HN 0.335 8.844 8.300 0.349 0.000 0.548 54 G N 1.174 109.746 108.800 -0.379 0.000 2.356 54 G HA2 -0.089 3.957 3.960 -0.018 0.000 0.300 54 G HA3 -0.089 3.864 3.960 -0.012 0.000 0.300 54 G C -2.824 171.936 174.900 -0.234 0.000 1.331 54 G CA -0.396 44.593 45.100 -0.185 0.000 0.905 54 G HN -0.550 7.532 8.290 -0.493 -0.088 0.587 55 K N -1.495 118.959 120.400 0.090 0.000 2.102 55 K HA 0.030 4.382 4.320 0.052 0.000 0.244 55 K C -1.041 175.757 176.600 0.330 0.000 1.021 55 K CA -0.509 55.858 56.287 0.132 0.000 0.913 55 K CB 0.996 33.564 32.500 0.114 0.000 1.062 55 K HN -0.193 8.143 8.250 0.143 0.000 0.485 56 c N 0.000 118.739 118.600 0.231 0.000 2.653 56 c HA 0.000 4.699 4.570 0.216 0.000 0.325 56 c CA 0.000 56.442 56.329 0.188 0.000 1.963 56 c CB 0.000 42.591 42.510 0.135 0.000 2.134 56 c HN 0.000 8.310 8.230 0.134 0.000 0.568