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 2zkr_1_u DATA FIRST_RESID 4 DATA SEQUENCE ELCSFSGYKI YPGHGRRYAR TDGKVFQFLN AKCESAFLSK RNPRQINWTV DATA SEQUENCE LYR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.609 176.600 0.014 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 5 L N 0.663 121.888 121.223 0.002 0.000 2.343 5 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 5 L C 0.719 177.601 176.870 0.020 0.000 1.056 5 L CA -0.944 53.906 54.840 0.017 0.000 0.804 5 L CB 1.326 43.377 42.059 -0.013 0.000 1.203 5 L HN 0.562 nan 8.230 nan 0.000 0.440 6 C N 1.871 121.217 119.300 0.076 0.000 2.657 6 C HA 0.052 4.512 4.460 -0.000 0.000 0.404 6 C C 1.942 176.939 174.990 0.011 0.000 1.369 6 C CA -0.132 58.940 59.018 0.089 0.000 1.665 6 C CB -0.322 27.553 27.740 0.226 0.000 2.453 6 C HN 1.009 nan 8.230 nan 0.000 0.599 7 S N 5.207 120.843 115.700 -0.107 0.000 2.419 7 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 7 S C 1.396 175.918 174.600 -0.130 0.000 1.019 7 S CA 1.449 59.527 58.200 -0.204 0.000 0.982 7 S CB -0.510 62.412 63.200 -0.463 0.000 0.789 7 S HN 0.897 nan 8.310 nan 0.000 0.490 8 F N 2.235 122.101 119.950 -0.141 0.000 2.016 8 F HA 0.062 4.589 4.527 -0.000 0.000 0.290 8 F C 2.927 178.717 175.800 -0.017 0.000 1.166 8 F CA 1.742 59.727 58.000 -0.025 0.000 1.156 8 F CB -0.926 38.141 39.000 0.112 0.000 0.995 8 F HN 0.265 nan 8.300 nan 0.000 0.477 9 S N -0.833 115.017 115.700 0.250 0.000 2.414 9 S HA 0.149 4.619 4.470 -0.000 0.000 0.227 9 S C 1.617 176.200 174.600 -0.028 0.000 1.022 9 S CA 1.236 59.545 58.200 0.182 0.000 0.958 9 S CB -0.674 62.887 63.200 0.602 0.000 0.797 9 S HN 0.980 nan 8.310 nan 0.000 0.493 10 G N -0.581 108.219 108.800 0.000 0.000 2.241 10 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 10 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 10 G C 0.033 174.891 174.900 -0.069 0.000 0.998 10 G CA 0.195 45.245 45.100 -0.084 0.000 0.621 10 G HN 0.511 nan 8.290 nan 0.000 0.519 11 Y N 1.531 121.873 120.300 0.070 0.000 2.805 11 Y HA 0.267 4.817 4.550 -0.000 0.000 0.337 11 Y C 1.310 177.251 175.900 0.068 0.000 1.252 11 Y CA 1.008 59.154 58.100 0.077 0.000 1.515 11 Y CB 0.449 38.974 38.460 0.108 0.000 1.305 11 Y HN 0.290 nan 8.280 nan 0.000 0.600 12 K N 2.905 123.440 120.400 0.224 0.000 2.414 12 K HA 0.171 4.491 4.320 -0.000 0.000 0.272 12 K C -0.720 175.987 176.600 0.177 0.000 0.993 12 K CA -0.146 56.231 56.287 0.150 0.000 0.964 12 K CB 0.236 32.800 32.500 0.107 0.000 0.925 12 K HN 0.567 nan 8.250 nan 0.000 0.487 13 I N 4.754 125.403 120.570 0.131 0.000 2.352 13 I HA 0.003 4.173 4.170 -0.000 0.000 0.290 13 I C -0.094 176.097 176.117 0.124 0.000 1.036 13 I CA -0.602 60.788 61.300 0.150 0.000 1.336 13 I CB 0.306 38.380 38.000 0.124 0.000 1.407 13 I HN 0.548 nan 8.210 nan 0.000 0.497 14 Y N 10.156 130.504 120.300 0.079 0.000 2.721 14 Y HA 0.047 4.597 4.550 -0.000 0.000 0.329 14 Y C -1.714 174.238 175.900 0.086 0.000 1.211 14 Y CA -1.587 56.547 58.100 0.056 0.000 1.512 14 Y CB 0.159 38.621 38.460 0.004 0.000 1.249 14 Y HN 0.381 nan 8.280 nan 0.000 0.549 15 P HA 0.081 nan 4.420 nan 0.000 0.267 15 P C 0.476 177.741 177.300 -0.058 0.000 1.200 15 P CA 1.064 64.020 63.100 -0.240 0.000 0.772 15 P CB 0.702 32.213 31.700 -0.314 0.000 0.855 16 G N 0.087 108.906 108.800 0.033 0.000 2.160 16 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 16 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 16 G C -0.003 175.016 174.900 0.198 0.000 1.008 16 G CA 0.822 45.982 45.100 0.100 0.000 0.724 16 G HN 0.910 nan 8.290 nan 0.000 0.514 17 H N -1.300 117.830 119.070 0.100 0.000 2.943 17 H HA 0.663 5.219 4.556 -0.000 0.000 0.323 17 H C 0.591 175.977 175.328 0.098 0.000 1.296 17 H CA 1.031 57.148 56.048 0.115 0.000 1.155 17 H CB 1.648 31.513 29.762 0.172 0.000 1.882 17 H HN 1.592 nan 8.280 nan 0.000 0.553 18 G N 1.175 109.856 108.800 -0.198 0.000 2.787 18 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.685 18 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.685 18 G C -1.397 173.493 174.900 -0.016 0.000 1.437 18 G CA -0.551 44.562 45.100 0.021 0.000 0.872 18 G HN 0.525 nan 8.290 nan 0.000 0.566 19 R N -0.138 120.413 120.500 0.084 0.000 2.686 19 R HA 0.668 5.008 4.340 -0.000 0.000 0.286 19 R C 0.179 176.598 176.300 0.199 0.000 0.969 19 R CA -1.030 55.146 56.100 0.125 0.000 0.898 19 R CB 1.946 32.330 30.300 0.140 0.000 1.183 19 R HN 0.810 nan 8.270 nan 0.000 0.456 20 R N 1.777 122.374 120.500 0.162 0.000 2.387 20 R HA 0.290 4.630 4.340 -0.000 0.000 0.314 20 R C -1.274 175.169 176.300 0.238 0.000 0.958 20 R CA -0.604 55.596 56.100 0.168 0.000 0.846 20 R CB 1.008 31.340 30.300 0.054 0.000 1.147 20 R HN 0.583 nan 8.270 nan 0.000 0.447 21 Y N 3.070 123.515 120.300 0.242 0.000 2.367 21 Y HA 0.450 5.000 4.550 0.000 0.000 0.342 21 Y C -0.648 175.333 175.900 0.135 0.000 0.979 21 Y CA -0.641 57.590 58.100 0.219 0.000 1.161 21 Y CB 1.405 40.086 38.460 0.368 0.000 1.155 21 Y HN 0.737 nan 8.280 nan 0.000 0.503 22 A N 7.775 130.303 122.820 -0.487 0.000 2.310 22 A HA 0.415 4.735 4.320 -0.000 0.000 0.300 22 A C 0.224 177.506 177.584 -0.503 0.000 1.269 22 A CA -0.677 51.156 52.037 -0.340 0.000 0.909 22 A CB 0.016 18.880 19.000 -0.226 0.000 1.144 22 A HN 0.941 nan 8.150 nan 0.000 0.540 23 R N 1.477 121.900 120.500 -0.130 0.000 2.707 23 R HA 0.176 4.516 4.340 -0.000 0.000 0.270 23 R C 1.598 177.898 176.300 -0.000 0.000 1.083 23 R CA 0.526 56.656 56.100 0.049 0.000 1.182 23 R CB 0.461 30.881 30.300 0.200 0.000 1.084 23 R HN 0.753 nan 8.270 nan 0.000 0.528 24 T N 0.667 115.252 114.554 0.053 0.000 2.737 24 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 24 T C 0.877 175.596 174.700 0.030 0.000 1.040 24 T CA 2.043 64.163 62.100 0.035 0.000 1.142 24 T CB -0.275 68.627 68.868 0.056 0.000 0.861 24 T HN 0.601 nan 8.240 nan 0.000 0.456 25 D N 0.305 120.734 120.400 0.048 0.000 2.158 25 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 25 D C 1.796 178.110 176.300 0.024 0.000 0.995 25 D CA 1.510 55.535 54.000 0.041 0.000 0.846 25 D CB -0.559 40.274 40.800 0.055 0.000 0.941 25 D HN 0.665 nan 8.370 nan 0.000 0.456 26 G N 0.862 109.671 108.800 0.015 0.000 2.176 26 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.232 26 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.232 26 G C 0.346 175.252 174.900 0.009 0.000 0.986 26 G CA 0.250 45.350 45.100 0.000 0.000 0.643 26 G HN 0.447 nan 8.290 nan 0.000 0.522 27 K N 0.742 121.161 120.400 0.032 0.000 2.414 27 K HA 0.458 4.778 4.320 -0.000 0.000 0.272 27 K C 0.722 177.350 176.600 0.046 0.000 0.993 27 K CA 0.281 56.597 56.287 0.047 0.000 0.964 27 K CB 0.716 33.261 32.500 0.075 0.000 0.925 27 K HN 0.801 nan 8.250 nan 0.000 0.487 28 V N 1.474 121.413 119.914 0.042 0.000 2.555 28 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 28 V C -1.155 174.974 176.094 0.058 0.000 1.038 28 V CA -0.935 61.385 62.300 0.035 0.000 0.887 28 V CB 1.155 32.969 31.823 -0.015 0.000 0.991 28 V HN 0.694 nan 8.190 nan 0.000 0.434 29 F N 3.204 123.069 119.950 -0.142 0.000 2.507 29 F HA 0.555 5.082 4.527 -0.000 0.000 0.328 29 F C 0.232 175.806 175.800 -0.377 0.000 1.136 29 F CA -0.404 57.371 58.000 -0.375 0.000 0.930 29 F CB 2.215 40.822 39.000 -0.654 0.000 1.166 29 F HN 0.668 nan 8.300 nan 0.000 0.436 30 Q N 6.075 125.487 119.800 -0.646 0.000 2.337 30 Q HA 0.292 4.632 4.340 -0.000 0.000 0.255 30 Q C -1.367 174.386 176.000 -0.411 0.000 0.997 30 Q CA -0.188 55.410 55.803 -0.341 0.000 0.925 30 Q CB 0.874 29.469 28.738 -0.237 0.000 1.212 30 Q HN 0.454 nan 8.270 nan 0.000 0.436 31 F N 1.658 121.668 119.950 0.100 0.000 2.408 31 F HA 0.114 4.641 4.527 -0.000 0.000 0.344 31 F C 0.963 176.834 175.800 0.117 0.000 1.112 31 F CA -0.797 57.298 58.000 0.158 0.000 1.096 31 F CB 0.785 39.901 39.000 0.193 0.000 1.129 31 F HN 0.484 nan 8.300 nan 0.000 0.486 32 L N 2.037 123.458 121.223 0.329 0.000 2.083 32 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 32 L C 0.411 177.428 176.870 0.246 0.000 1.083 32 L CA 1.885 56.889 54.840 0.273 0.000 0.752 32 L CB -0.571 41.658 42.059 0.284 0.000 0.899 32 L HN 0.685 nan 8.230 nan 0.000 0.433 33 N N -3.415 115.421 118.700 0.227 0.000 2.732 33 N HA 0.409 5.149 4.740 -0.000 0.000 0.259 33 N C 0.449 175.973 175.510 0.023 0.000 1.402 33 N CA 0.121 53.242 53.050 0.118 0.000 0.829 33 N CB 1.452 39.986 38.487 0.078 0.000 1.495 33 N HN -0.066 nan 8.380 nan 0.000 0.511 34 A N 0.975 123.774 122.820 -0.035 0.000 1.940 34 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 34 A C 1.882 179.386 177.584 -0.133 0.000 1.176 34 A CA 1.420 53.392 52.037 -0.109 0.000 0.631 34 A CB -0.501 18.452 19.000 -0.079 0.000 0.814 34 A HN 0.629 nan 8.150 nan 0.000 0.446 35 K N 0.238 120.577 120.400 -0.103 0.000 2.020 35 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 35 K C 2.068 178.624 176.600 -0.073 0.000 1.050 35 K CA 2.105 58.319 56.287 -0.122 0.000 0.929 35 K CB -1.075 31.302 32.500 -0.203 0.000 0.714 35 K HN 0.545 nan 8.250 nan 0.000 0.443 36 C N 1.169 120.464 119.300 -0.008 0.000 2.413 36 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 36 C C 2.557 177.541 174.990 -0.010 0.000 1.236 36 C CA 1.017 60.124 59.018 0.149 0.000 1.735 36 C CB -0.923 27.025 27.740 0.347 0.000 2.031 36 C HN 0.577 nan 8.230 nan 0.000 0.474 37 E N 0.607 120.454 120.200 -0.589 0.000 2.049 37 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 37 E C 2.315 178.691 176.600 -0.373 0.000 1.007 37 E CA 1.708 57.465 56.400 -1.072 0.000 0.809 37 E CB -0.407 28.723 29.700 -0.951 0.000 0.749 37 E HN 0.606 nan 8.360 nan 0.000 0.450 38 S N 0.250 115.814 115.700 -0.228 0.000 2.359 38 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 38 S C 2.121 176.688 174.600 -0.056 0.000 1.035 38 S CA 1.336 59.461 58.200 -0.126 0.000 1.018 38 S CB -0.249 62.889 63.200 -0.102 0.000 0.876 38 S HN 0.358 nan 8.310 nan 0.000 0.448 39 A N 0.403 123.227 122.820 0.005 0.000 1.908 39 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 39 A C 1.998 179.609 177.584 0.045 0.000 1.181 39 A CA 1.740 53.817 52.037 0.066 0.000 0.627 39 A CB -1.148 17.964 19.000 0.186 0.000 0.818 39 A HN 0.648 nan 8.150 nan 0.000 0.445 40 F N 0.595 120.546 119.950 0.002 0.000 2.134 40 F HA -0.153 4.374 4.527 0.000 0.000 0.299 40 F C 2.017 177.774 175.800 -0.072 0.000 1.097 40 F CA 1.705 59.697 58.000 -0.014 0.000 1.264 40 F CB -0.237 38.791 39.000 0.045 0.000 1.001 40 F HN 0.140 nan 8.300 nan 0.000 0.479 41 L N -0.839 120.375 121.223 -0.015 0.000 2.079 41 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 41 L C 2.294 179.087 176.870 -0.128 0.000 1.081 41 L CA 1.512 56.304 54.840 -0.080 0.000 0.752 41 L CB -1.106 40.900 42.059 -0.089 0.000 0.896 41 L HN 0.014 nan 8.230 nan 0.000 0.433 42 S N -0.427 115.204 115.700 -0.115 0.000 2.537 42 S HA -0.103 4.367 4.470 -0.000 0.000 0.240 42 S C 0.771 175.280 174.600 -0.152 0.000 0.981 42 S CA 0.466 58.602 58.200 -0.106 0.000 0.948 42 S CB -0.098 63.062 63.200 -0.067 0.000 0.759 42 S HN 0.305 nan 8.310 nan 0.000 0.531 43 K N -0.057 120.183 120.400 -0.267 0.000 3.281 43 K HA -0.153 4.167 4.320 -0.000 0.000 0.295 43 K C -0.254 176.181 176.600 -0.274 0.000 1.233 43 K CA 0.635 56.719 56.287 -0.337 0.000 0.866 43 K CB -1.789 30.585 32.500 -0.209 0.000 1.265 43 K HN 0.509 nan 8.250 nan 0.000 0.482 44 R N 1.161 121.533 120.500 -0.214 0.000 2.539 44 R HA 0.189 4.529 4.340 -0.000 0.000 0.275 44 R C 0.402 176.633 176.300 -0.114 0.000 1.077 44 R CA -0.527 55.508 56.100 -0.108 0.000 1.097 44 R CB 0.384 30.681 30.300 -0.005 0.000 1.018 44 R HN 0.037 nan 8.270 nan 0.000 0.483 45 N N 3.273 121.946 118.700 -0.044 0.000 2.455 45 N HA 0.126 4.866 4.740 -0.000 0.000 0.280 45 N C -1.728 173.839 175.510 0.094 0.000 1.055 45 N CA -2.002 51.059 53.050 0.019 0.000 0.961 45 N CB 1.053 39.540 38.487 -0.001 0.000 1.121 45 N HN 0.327 nan 8.380 nan 0.000 0.476 46 P HA -0.189 nan 4.420 nan 0.000 0.218 46 P C 0.951 178.292 177.300 0.069 0.000 1.148 46 P CA 1.325 64.563 63.100 0.230 0.000 0.822 46 P CB 0.388 32.306 31.700 0.364 0.000 0.784 47 R N -0.171 120.363 120.500 0.057 0.000 2.120 47 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 47 R C 2.211 178.415 176.300 -0.160 0.000 1.123 47 R CA 0.998 57.133 56.100 0.059 0.000 0.975 47 R CB -1.182 29.163 30.300 0.075 0.000 0.866 47 R HN 0.087 nan 8.270 nan 0.000 0.446 48 Q N 0.803 120.510 119.800 -0.155 0.000 2.124 48 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 48 Q C 0.642 176.479 176.000 -0.271 0.000 0.977 48 Q CA 0.731 56.384 55.803 -0.250 0.000 0.850 48 Q CB -0.175 28.495 28.738 -0.113 0.000 0.901 48 Q HN 0.309 nan 8.270 nan 0.000 0.429 49 I N 1.749 122.260 120.570 -0.099 0.000 2.395 49 I HA -0.000 4.170 4.170 -0.000 0.000 0.289 49 I C 1.058 177.197 176.117 0.036 0.000 1.023 49 I CA -0.110 61.195 61.300 0.009 0.000 1.350 49 I CB 0.731 38.831 38.000 0.166 0.000 1.409 49 I HN -0.002 nan 8.210 nan 0.000 0.507 50 N N 7.534 126.328 118.700 0.158 0.000 2.069 50 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 50 N C 1.609 177.284 175.510 0.274 0.000 1.031 50 N CA 1.999 55.230 53.050 0.303 0.000 0.852 50 N CB -0.374 38.267 38.487 0.257 0.000 1.018 50 N HN 0.875 nan 8.380 nan 0.000 0.423 51 W N 2.176 123.610 121.300 0.222 0.000 2.374 51 W HA -0.009 4.651 4.660 -0.000 0.000 0.288 51 W C -0.158 176.533 176.519 0.286 0.000 1.218 51 W CA 0.264 57.743 57.345 0.224 0.000 1.245 51 W CB -1.660 27.924 29.460 0.207 0.000 1.126 51 W HN -0.244 nan 8.180 nan 0.000 0.545 52 T N 2.788 116.968 114.554 -0.623 0.000 2.905 52 T HA 0.057 4.407 4.350 -0.000 0.000 0.299 52 T C 1.727 176.182 174.700 -0.409 0.000 1.024 52 T CA 0.841 62.486 62.100 -0.759 0.000 1.151 52 T CB 1.977 70.411 68.868 -0.723 0.000 0.987 52 T HN 0.170 nan 8.240 nan 0.000 0.535 53 V N 3.227 122.874 119.914 -0.444 0.000 2.490 53 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 53 V C 2.187 178.073 176.094 -0.346 0.000 1.061 53 V CA 1.362 63.482 62.300 -0.300 0.000 1.064 53 V CB -1.083 30.592 31.823 -0.246 0.000 0.670 53 V HN 0.694 nan 8.190 nan 0.000 0.461 54 L N 0.136 121.058 121.223 -0.502 0.000 1.997 54 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 54 L C 1.921 178.687 176.870 -0.173 0.000 1.074 54 L CA 2.126 56.766 54.840 -0.333 0.000 0.763 54 L CB -0.925 40.920 42.059 -0.356 0.000 0.890 54 L HN 0.552 nan 8.230 nan 0.000 0.434 55 Y N 2.363 122.509 120.300 -0.257 0.000 2.830 55 Y HA 0.222 4.772 4.550 -0.000 0.000 0.371 55 Y C 0.984 176.809 175.900 -0.127 0.000 1.246 55 Y CA -0.901 57.107 58.100 -0.153 0.000 1.890 55 Y CB -0.824 37.563 38.460 -0.122 0.000 1.995 55 Y HN 0.305 nan 8.280 nan 0.000 0.430 56 R N 0.000 120.264 120.500 -0.393 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 55.875 56.100 -0.375 0.000 0.000 56 R CB 0.000 30.166 30.300 -0.224 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000