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 1yl3_1_R DATA FIRST_RESID 4 DATA SEQUENCE REcDYcGTDI EPGTGTMFVH KDGATTHFcS SKcENNADLX REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.362 176.300 0.103 0.000 0.893 4 R CA 0.000 56.157 56.100 0.095 0.000 0.921 4 R CB 0.000 30.397 30.300 0.161 0.000 0.687 5 E N -0.951 119.329 120.200 0.133 0.000 2.419 5 E HA 0.132 4.482 4.350 -0.000 0.000 0.285 5 E C -1.591 175.119 176.600 0.184 0.000 1.079 5 E CA -0.462 56.016 56.400 0.130 0.000 0.864 5 E CB 2.200 31.986 29.700 0.142 0.000 1.216 5 E HN 0.421 nan 8.360 nan 0.000 0.428 6 c N 4.524 123.237 118.600 0.188 0.000 3.062 6 c HA -0.059 4.511 4.570 -0.000 0.000 0.403 6 c C 0.795 175.113 174.090 0.379 0.000 1.185 6 c CA 1.228 57.726 56.329 0.282 0.000 1.191 6 c CB -2.769 39.914 42.510 0.288 0.000 1.872 6 c HN 0.796 nan 8.230 nan 0.000 0.598 7 D N 1.564 122.162 120.400 0.330 0.000 4.295 7 D HA -0.292 4.348 4.640 -0.000 0.000 0.191 7 D C 0.711 177.212 176.300 0.335 0.000 1.005 7 D CA 2.282 56.450 54.000 0.281 0.000 2.235 7 D CB -1.564 39.358 40.800 0.204 0.000 1.149 7 D HN 0.653 nan 8.370 nan 0.000 0.414 8 Y N 0.230 120.631 120.300 0.169 0.000 2.740 8 Y HA 0.158 4.708 4.550 -0.000 0.000 0.257 8 Y C 1.526 177.513 175.900 0.145 0.000 1.064 8 Y CA 0.182 58.362 58.100 0.134 0.000 1.351 8 Y CB 0.589 39.125 38.460 0.126 0.000 1.439 8 Y HN 0.426 nan 8.280 nan 0.000 0.488 9 c N 3.621 122.431 118.600 0.350 0.000 2.226 9 c HA -0.208 4.362 4.570 -0.000 0.000 0.284 9 c C 2.143 176.323 174.090 0.149 0.000 1.473 9 c CA 0.761 57.225 56.329 0.226 0.000 2.239 9 c CB -1.937 40.707 42.510 0.222 0.000 2.119 9 c HN 0.823 nan 8.230 nan 0.000 0.242 10 G N 4.342 113.202 108.800 0.099 0.000 2.657 10 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.224 10 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.224 10 G C 0.821 175.756 174.900 0.059 0.000 1.086 10 G CA 1.436 46.566 45.100 0.050 0.000 0.730 10 G HN 0.782 nan 8.290 nan 0.000 0.602 11 T N 0.310 114.914 114.554 0.082 0.000 2.729 11 T HA 0.474 4.824 4.350 -0.000 0.000 0.298 11 T C -0.475 174.262 174.700 0.062 0.000 1.013 11 T CA 0.027 62.166 62.100 0.064 0.000 0.957 11 T CB 0.903 69.813 68.868 0.070 0.000 1.130 11 T HN 0.281 nan 8.240 nan 0.000 0.526 12 D N -0.703 119.722 120.400 0.042 0.000 2.570 12 D HA 0.747 5.387 4.640 -0.000 0.000 0.244 12 D C -0.690 175.619 176.300 0.016 0.000 1.178 12 D CA -0.650 53.371 54.000 0.035 0.000 0.881 12 D CB 1.342 42.158 40.800 0.027 0.000 1.453 12 D HN 0.610 nan 8.370 nan 0.000 0.447 13 I N -1.632 118.944 120.570 0.010 0.000 2.624 13 I HA 0.298 4.468 4.170 -0.000 0.000 0.296 13 I C -1.315 174.796 176.117 -0.009 0.000 1.792 13 I CA -0.989 60.308 61.300 -0.005 0.000 0.970 13 I CB 1.647 39.635 38.000 -0.018 0.000 1.502 13 I HN 0.334 nan 8.210 nan 0.000 0.549 14 E N 3.513 123.706 120.200 -0.012 0.000 5.642 14 E HA -0.104 4.246 4.350 -0.000 0.000 0.186 14 E C -2.475 174.118 176.600 -0.011 0.000 1.588 14 E CA 0.948 57.340 56.400 -0.014 0.000 1.263 14 E CB -0.763 28.924 29.700 -0.022 0.000 1.005 14 E HN 0.667 nan 8.360 nan 0.000 0.322 15 P HA -0.199 nan 4.420 nan 0.000 0.299 15 P C 0.584 177.880 177.300 -0.006 0.000 1.970 15 P CA 1.465 64.560 63.100 -0.007 0.000 1.766 15 P CB -0.625 31.070 31.700 -0.008 0.000 0.237 16 G N -1.881 106.915 108.800 -0.007 0.000 3.591 16 G HA2 0.364 4.324 3.960 -0.000 0.000 0.282 16 G HA3 0.364 4.324 3.960 -0.000 0.000 0.282 16 G C 0.596 175.490 174.900 -0.009 0.000 1.238 16 G CA 1.020 46.116 45.100 -0.007 0.000 0.993 16 G HN 0.695 nan 8.290 nan 0.000 0.542 17 T N -3.531 111.017 114.554 -0.010 0.000 3.358 17 T HA 0.492 4.843 4.350 -0.000 0.000 0.263 17 T C 1.469 176.161 174.700 -0.013 0.000 0.998 17 T CA 0.874 62.967 62.100 -0.012 0.000 1.130 17 T CB 0.164 69.025 68.868 -0.011 0.000 1.165 17 T HN 1.398 nan 8.240 nan 0.000 0.426 18 G N 0.697 109.491 108.800 -0.010 0.000 2.801 18 G HA2 0.103 4.063 3.960 -0.000 0.000 0.244 18 G HA3 0.103 4.063 3.960 -0.000 0.000 0.244 18 G C -0.247 174.648 174.900 -0.008 0.000 1.385 18 G CA 0.057 45.154 45.100 -0.005 0.000 0.894 18 G HN 1.100 nan 8.290 nan 0.000 0.562 19 T N -0.117 114.439 114.554 0.004 0.000 2.840 19 T HA 0.622 4.972 4.350 -0.000 0.000 0.317 19 T C -0.324 174.395 174.700 0.032 0.000 1.401 19 T CA -0.106 61.991 62.100 -0.005 0.000 1.028 19 T CB 0.947 69.789 68.868 -0.043 0.000 1.317 19 T HN 1.078 nan 8.240 nan 0.000 0.495 20 M N 3.565 123.186 119.600 0.034 0.000 2.311 20 M HA 0.576 5.056 4.480 -0.000 0.000 0.325 20 M C -1.518 174.884 176.300 0.170 0.000 1.061 20 M CA -0.829 54.516 55.300 0.076 0.000 0.957 20 M CB 1.415 34.049 32.600 0.056 0.000 1.646 20 M HN 0.373 nan 8.290 nan 0.000 0.434 21 F N 2.473 122.390 119.950 -0.055 0.000 2.492 21 F HA 0.816 5.343 4.527 -0.000 0.000 0.327 21 F C 0.016 175.707 175.800 -0.181 0.000 1.079 21 F CA -1.220 56.755 58.000 -0.041 0.000 0.967 21 F CB 2.133 41.251 39.000 0.196 0.000 1.169 21 F HN 0.540 nan 8.300 nan 0.000 0.472 22 V N 0.146 120.075 119.914 0.025 0.000 3.103 22 V HA 0.690 4.810 4.120 -0.000 0.000 0.311 22 V C -1.477 174.586 176.094 -0.051 0.000 1.322 22 V CA -1.057 61.196 62.300 -0.078 0.000 1.063 22 V CB 2.138 33.907 31.823 -0.090 0.000 1.090 22 V HN 0.891 nan 8.190 nan 0.000 0.462 23 H N -1.352 117.659 119.070 -0.098 0.000 2.895 23 H HA 0.673 5.229 4.556 0.000 0.000 0.373 23 H C -0.577 174.711 175.328 -0.067 0.000 1.174 23 H CA -0.842 55.156 56.048 -0.084 0.000 1.144 23 H CB 1.539 31.252 29.762 -0.083 0.000 1.793 23 H HN 0.838 nan 8.280 nan 0.000 0.551 24 K N 0.656 121.180 120.400 0.206 0.000 2.508 24 K HA -0.026 4.294 4.320 -0.000 0.000 0.273 24 K C -0.606 176.122 176.600 0.214 0.000 0.964 24 K CA 1.381 57.746 56.287 0.130 0.000 0.948 24 K CB -0.032 32.519 32.500 0.085 0.000 0.917 24 K HN 0.920 nan 8.250 nan 0.000 0.512 25 D N 0.347 120.786 120.400 0.065 0.000 2.885 25 D HA -0.099 4.541 4.640 -0.000 0.000 0.228 25 D C -0.001 176.279 176.300 -0.033 0.000 1.091 25 D CA 1.219 55.251 54.000 0.053 0.000 0.763 25 D CB -1.700 39.184 40.800 0.139 0.000 1.092 25 D HN 0.899 nan 8.370 nan 0.000 0.439 26 G N -0.278 108.467 108.800 -0.092 0.000 2.332 26 G HA2 0.208 4.168 3.960 -0.000 0.000 0.277 26 G HA3 0.208 4.168 3.960 -0.000 0.000 0.277 26 G C 0.328 175.089 174.900 -0.231 0.000 0.884 26 G CA 1.051 46.068 45.100 -0.139 0.000 1.251 26 G HN 1.219 nan 8.290 nan 0.000 0.462 27 A N 0.004 122.503 122.820 -0.534 0.000 2.587 27 A HA 1.030 5.350 4.320 -0.000 0.000 0.293 27 A C 0.052 176.991 177.584 -1.075 0.000 1.087 27 A CA 0.370 51.986 52.037 -0.701 0.000 0.692 27 A CB 1.754 20.581 19.000 -0.288 0.000 1.291 27 A HN 1.861 nan 8.150 nan 0.000 0.407 28 T N -1.675 112.570 114.554 -0.516 0.000 2.910 28 T HA 0.770 5.120 4.350 -0.000 0.000 0.287 28 T C -0.351 174.212 174.700 -0.228 0.000 1.050 28 T CA 0.155 62.034 62.100 -0.368 0.000 1.011 28 T CB 1.700 70.312 68.868 -0.427 0.000 1.195 28 T HN 1.356 nan 8.240 nan 0.000 0.540 29 T N -0.104 114.251 114.554 -0.331 0.000 3.418 29 T HA 0.345 4.695 4.350 -0.000 0.000 0.315 29 T C -0.297 173.806 174.700 -0.996 0.000 1.447 29 T CA -0.513 61.204 62.100 -0.638 0.000 1.641 29 T CB -1.124 67.418 68.868 -0.542 0.000 0.904 29 T HN 0.803 nan 8.240 nan 0.000 0.640 30 H N 1.489 120.226 119.070 -0.555 0.000 3.107 30 H HA 0.196 4.752 4.556 -0.000 0.000 0.301 30 H C -0.473 174.760 175.328 -0.159 0.000 0.981 30 H CA 0.200 56.080 56.048 -0.281 0.000 1.443 30 H CB 0.342 30.060 29.762 -0.073 0.000 1.479 30 H HN 0.479 nan 8.280 nan 0.000 0.564 31 F N 1.963 121.988 119.950 0.125 0.000 2.561 31 F HA 0.210 4.737 4.527 -0.000 0.000 0.321 31 F C 0.848 176.635 175.800 -0.021 0.000 1.065 31 F CA -1.125 56.898 58.000 0.039 0.000 0.934 31 F CB 1.358 40.347 39.000 -0.018 0.000 1.215 31 F HN 0.588 nan 8.300 nan 0.000 0.471 32 c N -0.851 117.872 118.600 0.204 0.000 2.345 32 c HA 0.513 5.083 4.570 -0.000 0.000 0.075 32 c C 0.604 174.639 174.090 -0.090 0.000 2.384 32 c CA -0.508 55.828 56.329 0.013 0.000 1.667 32 c CB 0.141 42.660 42.510 0.014 0.000 2.559 32 c HN 0.659 nan 8.230 nan 0.000 0.305 33 S N 0.200 115.831 115.700 -0.115 0.000 2.525 33 S HA 0.386 4.856 4.470 -0.000 0.000 0.290 33 S C 1.042 175.553 174.600 -0.148 0.000 1.152 33 S CA 0.037 58.177 58.200 -0.100 0.000 1.072 33 S CB 1.330 64.507 63.200 -0.038 0.000 1.027 33 S HN 0.642 nan 8.310 nan 0.000 0.500 34 S N 3.535 119.171 115.700 -0.106 0.000 2.372 34 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 34 S C 1.725 176.273 174.600 -0.087 0.000 1.044 34 S CA 1.959 60.104 58.200 -0.093 0.000 1.050 34 S CB -0.446 62.724 63.200 -0.051 0.000 0.901 34 S HN 0.797 nan 8.310 nan 0.000 0.447 35 K N 0.840 121.202 120.400 -0.063 0.000 1.988 35 K HA -0.237 4.083 4.320 -0.000 0.000 0.221 35 K C 2.543 179.092 176.600 -0.086 0.000 1.053 35 K CA 1.757 58.005 56.287 -0.065 0.000 0.959 35 K CB -1.647 30.834 32.500 -0.031 0.000 0.728 35 K HN 0.751 nan 8.250 nan 0.000 0.447 36 c N 1.526 120.076 118.600 -0.084 0.000 2.336 36 c HA -0.248 4.322 4.570 -0.000 0.000 0.275 36 c C 2.524 176.518 174.090 -0.160 0.000 1.175 36 c CA 1.573 57.843 56.329 -0.099 0.000 1.771 36 c CB -1.344 41.100 42.510 -0.110 0.000 2.030 36 c HN 0.691 nan 8.230 nan 0.000 0.442 37 E N 2.658 122.701 120.200 -0.263 0.000 2.124 37 E HA -0.427 3.923 4.350 -0.000 0.000 0.244 37 E C 1.927 178.493 176.600 -0.056 0.000 1.019 37 E CA 2.901 59.172 56.400 -0.216 0.000 0.941 37 E CB -0.489 29.138 29.700 -0.121 0.000 0.851 37 E HN 0.899 nan 8.360 nan 0.000 0.537 38 N N 0.939 119.621 118.700 -0.031 0.000 2.094 38 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 38 N C 1.463 176.968 175.510 -0.009 0.000 1.023 38 N CA 2.170 55.217 53.050 -0.005 0.000 0.857 38 N CB -0.743 37.735 38.487 -0.015 0.000 1.013 38 N HN 0.252 nan 8.380 nan 0.000 0.426 39 N N 0.869 119.550 118.700 -0.031 0.000 2.043 39 N HA -0.099 4.641 4.740 -0.000 0.000 0.193 39 N C 1.791 177.308 175.510 0.012 0.000 1.037 39 N CA 1.722 54.758 53.050 -0.024 0.000 0.851 39 N CB -0.899 37.557 38.487 -0.051 0.000 1.027 39 N HN 0.483 nan 8.380 nan 0.000 0.422 40 A N 1.746 124.587 122.820 0.035 0.000 1.849 40 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 40 A C 1.898 179.541 177.584 0.098 0.000 1.202 40 A CA 2.023 54.118 52.037 0.096 0.000 0.629 40 A CB -0.937 18.171 19.000 0.180 0.000 0.834 40 A HN 0.184 nan 8.150 nan 0.000 0.447 41 D N -0.435 120.036 120.400 0.117 0.000 2.172 41 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 41 D C 1.111 177.432 176.300 0.035 0.000 0.999 41 D CA 0.531 54.586 54.000 0.092 0.000 0.856 41 D CB -0.286 40.566 40.800 0.086 0.000 0.934 41 D HN 0.297 nan 8.370 nan 0.000 0.453 45 E N 1.400 121.605 120.200 0.008 0.000 2.145 45 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 45 E C 0.354 176.980 176.600 0.043 0.000 0.906 45 E CA 0.197 56.606 56.400 0.014 0.000 0.761 45 E CB 1.813 31.518 29.700 0.010 0.000 1.116 45 E HN 0.645 nan 8.360 nan 0.000 0.408 46 A N 5.411 128.254 122.820 0.039 0.000 2.106 46 A HA -0.223 4.097 4.320 -0.000 0.000 0.207 46 A C 0.603 178.282 177.584 0.158 0.000 1.226 46 A CA 1.503 53.589 52.037 0.082 0.000 0.783 46 A CB -0.637 18.337 19.000 -0.042 0.000 0.826 46 A HN 0.715 nan 8.150 nan 0.000 0.507 47 R N 1.486 122.071 120.500 0.142 0.000 2.842 47 R HA 0.064 4.404 4.340 -0.000 0.000 0.260 47 R C 0.108 176.464 176.300 0.094 0.000 1.495 47 R CA 0.742 56.934 56.100 0.152 0.000 1.024 47 R CB -0.521 29.850 30.300 0.118 0.000 1.147 47 R HN 0.824 nan 8.270 nan 0.000 0.553 48 N N 0.364 119.121 118.700 0.096 0.000 2.476 48 N HA -0.139 4.601 4.740 -0.000 0.000 0.324 48 N C 0.376 175.925 175.510 0.065 0.000 1.114 48 N CA -0.300 52.787 53.050 0.061 0.000 1.978 48 N CB -0.624 37.886 38.487 0.039 0.000 2.208 48 N HN 0.320 nan 8.380 nan 0.000 1.160 49 L N 1.439 122.716 121.223 0.090 0.000 2.557 49 L HA -0.052 4.288 4.340 -0.000 0.000 0.308 49 L C 1.039 177.967 176.870 0.097 0.000 1.283 49 L CA 1.206 56.103 54.840 0.095 0.000 0.847 49 L CB 0.767 42.931 42.059 0.174 0.000 1.088 49 L HN 0.514 nan 8.230 nan 0.000 0.537 50 E N 1.809 122.076 120.200 0.112 0.000 3.596 50 E HA -0.008 4.342 4.350 -0.000 0.000 0.188 50 E C 1.458 178.247 176.600 0.314 0.000 1.232 50 E CA -0.062 56.451 56.400 0.188 0.000 1.460 50 E CB -0.415 29.411 29.700 0.210 0.000 1.513 50 E HN 0.837 nan 8.360 nan 0.000 0.530 51 W N 2.358 123.653 121.300 -0.009 0.000 2.289 51 W HA -0.357 4.303 4.660 0.000 0.000 0.351 51 W C 1.762 178.265 176.519 -0.027 0.000 1.450 51 W CA 2.041 59.377 57.345 -0.015 0.000 1.372 51 W CB -0.929 28.526 29.460 -0.008 0.000 1.074 51 W HN 0.300 nan 8.180 nan 0.000 0.470 52 T N -1.781 112.918 114.554 0.241 0.000 3.976 52 T HA -0.076 4.274 4.350 -0.000 0.000 0.393 52 T C 0.856 175.540 174.700 -0.026 0.000 1.208 52 T CA 0.494 62.642 62.100 0.080 0.000 0.970 52 T CB -0.513 68.421 68.868 0.109 0.000 1.759 52 T HN -0.057 nan 8.240 nan 0.000 0.527 53 D N 0.229 120.582 120.400 -0.079 0.000 2.403 53 D HA 0.002 4.642 4.640 -0.000 0.000 0.227 53 D C 1.632 177.751 176.300 -0.302 0.000 0.995 53 D CA 0.890 54.793 54.000 -0.162 0.000 0.928 53 D CB -0.171 40.541 40.800 -0.147 0.000 0.887 53 D HN 0.603 nan 8.370 nan 0.000 0.529 54 T N -0.999 113.336 114.554 -0.365 0.000 3.205 54 T HA 0.220 4.570 4.350 -0.000 0.000 0.238 54 T C 1.726 176.357 174.700 -0.115 0.000 0.974 54 T CA 0.683 62.564 62.100 -0.364 0.000 1.246 54 T CB 0.023 68.512 68.868 -0.632 0.000 1.007 54 T HN 0.009 nan 8.240 nan 0.000 0.414 55 A N 1.261 124.060 122.820 -0.035 0.000 2.216 55 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 55 A C 1.181 178.768 177.584 0.006 0.000 1.160 55 A CA 0.466 52.517 52.037 0.023 0.000 0.725 55 A CB -0.695 18.355 19.000 0.083 0.000 0.784 55 A HN 0.643 nan 8.150 nan 0.000 0.472 56 R N 0.000 120.482 120.500 -0.030 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.049 0.000 0.000 56 R CB 0.000 30.259 30.300 -0.068 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000