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_y DATA FIRST_RESID 5 DATA SEQUENCE RPLVKPKIVK KRTKKXIRHQ SDRYVKIKRX WRKPRGIDNR VRRRXKGQIL DATA SEQUENCE MPNIGYGSNK KTK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 6 P HA 0.149 nan 4.420 nan 0.000 0.271 6 P C -0.216 177.084 177.300 -0.001 0.000 1.233 6 P CA 0.677 63.777 63.100 -0.000 0.000 0.764 6 P CB 1.089 32.789 31.700 -0.000 0.000 0.825 7 L N 3.676 124.899 121.223 -0.000 0.000 1.389 7 L HA -0.135 4.205 4.340 0.000 0.000 0.363 7 L C 1.326 178.196 176.870 0.001 0.000 1.139 7 L CA 1.025 55.865 54.840 -0.000 0.000 1.913 7 L CB -1.276 40.782 42.059 -0.001 0.000 2.021 7 L HN 0.065 nan 8.230 nan 0.000 0.519 8 V N 0.971 120.885 119.914 0.000 0.000 2.343 8 V HA -0.257 3.863 4.120 0.000 0.000 0.247 8 V C 2.512 178.607 176.094 0.002 0.000 1.051 8 V CA 2.887 65.187 62.300 0.001 0.000 1.036 8 V CB -0.181 31.642 31.823 0.000 0.000 0.654 8 V HN 0.620 nan 8.190 nan 0.000 0.451 9 K N 0.826 121.227 120.400 0.002 0.000 2.057 9 K HA -0.055 4.265 4.320 0.000 0.000 0.207 9 K C -0.338 176.264 176.600 0.003 0.000 1.049 9 K CA 2.082 58.370 56.287 0.002 0.000 0.931 9 K CB -1.416 31.085 32.500 0.001 0.000 0.714 9 K HN 0.446 nan 8.250 nan 0.000 0.440 10 P HA -0.108 nan 4.420 nan 0.000 0.229 10 P C -0.142 177.163 177.300 0.007 0.000 1.160 10 P CA 0.944 64.047 63.100 0.005 0.000 0.777 10 P CB 0.062 31.764 31.700 0.004 0.000 0.814 11 K N 0.153 120.557 120.400 0.006 0.000 2.727 11 K HA 0.108 4.428 4.320 0.000 0.000 0.299 11 K C 0.386 176.992 176.600 0.010 0.000 0.996 11 K CA -0.752 55.541 56.287 0.009 0.000 1.212 11 K CB -0.675 31.829 32.500 0.006 0.000 1.529 11 K HN -0.203 nan 8.250 nan 0.000 0.646 12 I N 2.612 123.188 120.570 0.011 0.000 2.769 12 I HA -0.061 4.109 4.170 0.000 0.000 0.285 12 I C 0.301 176.423 176.117 0.007 0.000 1.173 12 I CA 1.089 62.396 61.300 0.011 0.000 1.389 12 I CB -1.204 36.804 38.000 0.013 0.000 1.404 12 I HN 0.577 nan 8.210 nan 0.000 0.544 13 V N 4.816 124.733 119.914 0.006 0.000 4.541 13 V HA 0.167 4.287 4.120 0.000 0.000 0.335 13 V C 0.140 176.236 176.094 0.003 0.000 1.912 13 V CA -0.980 61.322 62.300 0.004 0.000 0.921 13 V CB -0.223 31.602 31.823 0.003 0.000 0.906 13 V HN 0.487 nan 8.190 nan 0.000 0.461 14 K N 2.566 122.967 120.400 0.003 0.000 2.083 14 K HA 0.389 4.709 4.320 0.000 0.000 0.246 14 K C -0.556 176.046 176.600 0.003 0.000 1.160 14 K CA 0.388 56.675 56.287 0.002 0.000 1.060 14 K CB -0.942 31.559 32.500 0.001 0.000 1.417 14 K HN 0.643 nan 8.250 nan 0.000 0.329 15 K N 2.633 123.035 120.400 0.003 0.000 2.527 15 K HA 0.182 4.502 4.320 0.000 0.000 0.260 15 K C 0.442 177.043 176.600 0.001 0.000 0.937 15 K CA -0.547 55.743 56.287 0.006 0.000 0.826 15 K CB 1.640 34.148 32.500 0.013 0.000 1.359 15 K HN 0.236 nan 8.250 nan 0.000 0.434 16 R N 0.963 121.461 120.500 -0.003 0.000 2.075 16 R HA -0.079 4.261 4.340 0.000 0.000 0.230 16 R C -0.117 176.170 176.300 -0.023 0.000 1.140 16 R CA 2.528 58.617 56.100 -0.020 0.000 0.928 16 R CB -0.959 29.319 30.300 -0.038 0.000 0.834 16 R HN 0.859 nan 8.270 nan 0.000 0.429 17 T N 0.487 115.033 114.554 -0.013 0.000 3.287 17 T HA -0.242 4.108 4.350 0.000 0.000 0.428 17 T C -0.620 174.062 174.700 -0.031 0.000 0.770 17 T CA 0.775 62.877 62.100 0.003 0.000 2.165 17 T CB -1.148 67.735 68.868 0.026 0.000 1.677 17 T HN 0.438 nan 8.240 nan 0.000 0.633 18 K N 2.384 122.723 120.400 -0.103 0.000 2.489 18 K HA 0.252 4.572 4.320 0.000 0.000 0.278 18 K C 0.780 177.354 176.600 -0.043 0.000 1.000 18 K CA -0.152 56.078 56.287 -0.096 0.000 1.012 18 K CB 0.585 32.986 32.500 -0.165 0.000 0.903 18 K HN 0.683 nan 8.250 nan 0.000 0.485 22 R N 3.987 124.494 120.500 0.013 0.000 2.679 22 R HA 0.119 4.459 4.340 0.000 0.000 0.268 22 R C -0.344 175.909 176.300 -0.079 0.000 1.044 22 R CA -0.124 55.949 56.100 -0.045 0.000 1.105 22 R CB 0.398 30.590 30.300 -0.180 0.000 0.989 22 R HN 0.775 nan 8.270 nan 0.000 0.447 23 H N 3.285 122.350 119.070 -0.009 0.000 2.928 23 H HA -0.039 4.517 4.556 0.000 0.000 0.338 23 H C -0.016 175.288 175.328 -0.040 0.000 1.047 23 H CA 0.601 56.643 56.048 -0.010 0.000 1.435 23 H CB 0.550 30.317 29.762 0.008 0.000 1.428 23 H HN 0.701 nan 8.280 nan 0.000 0.590 24 Q N 0.680 120.488 119.800 0.012 0.000 2.461 24 Q HA -0.274 4.066 4.340 0.000 0.000 0.273 24 Q C 0.486 176.366 176.000 -0.200 0.000 1.163 24 Q CA 1.276 57.054 55.803 -0.042 0.000 0.929 24 Q CB -2.100 26.674 28.738 0.061 0.000 1.334 24 Q HN 0.652 nan 8.270 nan 0.000 0.499 25 S N -0.233 115.345 115.700 -0.203 0.000 2.368 25 S HA -0.088 4.382 4.470 0.000 0.000 0.224 25 S C 0.533 175.016 174.600 -0.196 0.000 1.029 25 S CA 1.019 59.067 58.200 -0.252 0.000 0.988 25 S CB 0.010 63.107 63.200 -0.171 0.000 0.838 25 S HN 0.585 nan 8.310 nan 0.000 0.462 26 D N 1.308 121.644 120.400 -0.107 0.000 2.801 26 D HA 0.222 4.862 4.640 0.000 0.000 0.232 26 D C 0.946 177.220 176.300 -0.043 0.000 1.128 26 D CA 0.007 53.969 54.000 -0.064 0.000 1.003 26 D CB 0.362 41.143 40.800 -0.031 0.000 1.110 26 D HN 0.207 nan 8.370 nan 0.000 0.477 27 R N 0.577 121.035 120.500 -0.069 0.000 4.650 27 R HA 0.035 4.375 4.340 0.000 0.000 0.128 27 R C -0.702 175.650 176.300 0.086 0.000 1.329 27 R CA 0.319 56.433 56.100 0.024 0.000 0.975 27 R CB 0.317 30.656 30.300 0.065 0.000 1.371 27 R HN 0.210 nan 8.270 nan 0.000 0.424 28 Y N -0.564 119.722 120.300 -0.023 0.000 2.468 28 Y HA 0.500 5.050 4.550 0.000 0.000 0.342 28 Y C 1.061 176.943 175.900 -0.030 0.000 1.021 28 Y CA -1.046 57.040 58.100 -0.023 0.000 1.079 28 Y CB 0.888 39.336 38.460 -0.021 0.000 1.226 28 Y HN -0.107 nan 8.280 nan 0.000 0.460 29 V N 2.820 122.780 119.914 0.076 0.000 2.407 29 V HA -0.289 3.831 4.120 0.000 0.000 0.248 29 V C 2.105 178.191 176.094 -0.014 0.000 1.055 29 V CA 2.762 65.065 62.300 0.006 0.000 1.049 29 V CB -0.567 31.274 31.823 0.030 0.000 0.662 29 V HN 0.970 nan 8.190 nan 0.000 0.455 30 K N 0.805 121.257 120.400 0.087 0.000 2.103 30 K HA -0.103 4.217 4.320 0.000 0.000 0.207 30 K C 0.875 177.439 176.600 -0.060 0.000 1.048 30 K CA 1.333 57.660 56.287 0.067 0.000 0.930 30 K CB -0.890 31.718 32.500 0.179 0.000 0.716 30 K HN 0.380 nan 8.250 nan 0.000 0.444 31 I N 2.562 122.964 120.570 -0.280 0.000 2.775 31 I HA -0.020 4.150 4.170 0.000 0.000 0.290 31 I C 0.188 176.154 176.117 -0.251 0.000 1.203 31 I CA 0.309 61.368 61.300 -0.401 0.000 1.433 31 I CB 0.181 37.739 38.000 -0.738 0.000 1.354 31 I HN 0.221 nan 8.210 nan 0.000 0.579 32 K N 5.264 125.542 120.400 -0.204 0.000 2.168 32 K HA 0.480 4.800 4.320 0.000 0.000 0.239 32 K C 0.252 176.761 176.600 -0.151 0.000 0.999 32 K CA -0.805 55.390 56.287 -0.152 0.000 0.900 32 K CB 0.825 33.245 32.500 -0.134 0.000 1.111 32 K HN 0.407 nan 8.250 nan 0.000 0.452 36 R N 2.336 122.542 120.500 -0.491 0.000 2.386 36 R HA -0.253 4.087 4.340 0.000 0.000 0.304 36 R C -0.316 176.058 176.300 0.123 0.000 1.063 36 R CA 1.099 57.081 56.100 -0.196 0.000 0.959 36 R CB -1.209 28.955 30.300 -0.226 0.000 2.634 36 R HN 0.318 nan 8.270 nan 0.000 0.513 37 K N 5.114 125.662 120.400 0.247 0.000 2.491 37 K HA 0.065 4.385 4.320 0.000 0.000 0.279 37 K C -1.724 174.966 176.600 0.151 0.000 1.026 37 K CA -1.015 55.395 56.287 0.205 0.000 1.070 37 K CB 0.512 33.117 32.500 0.175 0.000 0.887 37 K HN 0.478 nan 8.250 nan 0.000 0.481 38 P HA -0.013 nan 4.420 nan 0.000 0.263 38 P C -1.078 176.255 177.300 0.055 0.000 1.195 38 P CA 0.467 63.628 63.100 0.101 0.000 0.762 38 P CB 0.491 32.167 31.700 -0.040 0.000 0.799 39 R N 2.192 122.729 120.500 0.062 0.000 2.451 39 R HA 0.721 5.061 4.340 0.000 0.000 0.307 39 R C -0.172 176.144 176.300 0.026 0.000 0.965 39 R CA -0.582 55.541 56.100 0.039 0.000 0.865 39 R CB 2.222 32.549 30.300 0.046 0.000 1.174 39 R HN 0.762 nan 8.270 nan 0.000 0.455 40 G N 2.535 111.337 108.800 0.003 0.000 2.443 40 G HA2 0.140 4.100 3.960 0.000 0.000 0.303 40 G HA3 0.140 4.100 3.960 0.000 0.000 0.303 40 G C 0.213 175.106 174.900 -0.012 0.000 1.613 40 G CA -0.737 44.362 45.100 -0.002 0.000 0.879 40 G HN 0.298 nan 8.290 nan 0.000 0.632 41 I N 1.303 121.870 120.570 -0.005 0.000 2.202 41 I HA -0.072 4.098 4.170 0.000 0.000 0.242 41 I C 2.664 178.773 176.117 -0.013 0.000 1.091 41 I CA 2.105 63.402 61.300 -0.006 0.000 1.368 41 I CB -0.785 37.214 38.000 -0.001 0.000 1.058 41 I HN 0.778 nan 8.210 nan 0.000 0.410 42 D N 1.075 121.466 120.400 -0.015 0.000 2.078 42 D HA -0.259 4.381 4.640 0.000 0.000 0.193 42 D C 0.567 176.845 176.300 -0.036 0.000 0.990 42 D CA 0.534 54.523 54.000 -0.019 0.000 0.827 42 D CB -1.386 39.406 40.800 -0.013 0.000 0.975 42 D HN 0.428 nan 8.370 nan 0.000 0.451 43 N N 1.403 120.065 118.700 -0.063 0.000 2.717 43 N HA -0.187 4.553 4.740 0.000 0.000 0.298 43 N C 0.735 176.190 175.510 -0.093 0.000 1.128 43 N CA -0.112 52.868 53.050 -0.116 0.000 0.778 43 N CB 0.162 38.585 38.487 -0.107 0.000 0.972 43 N HN 0.238 nan 8.380 nan 0.000 0.573 44 R N 0.771 121.219 120.500 -0.087 0.000 2.105 44 R HA -0.129 4.211 4.340 0.000 0.000 0.239 44 R C 2.228 178.496 176.300 -0.053 0.000 1.135 44 R CA 1.825 57.895 56.100 -0.051 0.000 0.967 44 R CB -0.632 29.649 30.300 -0.032 0.000 0.861 44 R HN 0.589 nan 8.270 nan 0.000 0.442 45 V N -0.311 119.548 119.914 -0.092 0.000 2.358 45 V HA -0.114 4.006 4.120 0.000 0.000 0.246 45 V C 2.560 178.629 176.094 -0.042 0.000 1.047 45 V CA 1.518 63.782 62.300 -0.060 0.000 1.035 45 V CB -0.645 31.131 31.823 -0.077 0.000 0.658 45 V HN 0.093 nan 8.190 nan 0.000 0.452 46 R N 1.669 122.129 120.500 -0.066 0.000 2.073 46 R HA -0.081 4.259 4.340 0.000 0.000 0.234 46 R C 1.669 177.962 176.300 -0.012 0.000 1.134 46 R CA 1.222 57.305 56.100 -0.028 0.000 0.952 46 R CB -0.498 29.783 30.300 -0.032 0.000 0.850 46 R HN 0.675 nan 8.270 nan 0.000 0.433 47 R N 1.296 121.784 120.500 -0.019 0.000 2.694 47 R HA 0.035 4.375 4.340 0.000 0.000 0.268 47 R C -0.062 176.236 176.300 -0.003 0.000 1.061 47 R CA -0.261 55.834 56.100 -0.008 0.000 1.133 47 R CB 0.589 30.883 30.300 -0.010 0.000 1.020 47 R HN 0.039 nan 8.270 nan 0.000 0.475 51 G N 2.772 111.570 108.800 -0.004 0.000 1.844 51 G HA2 -0.083 3.877 3.960 0.000 0.000 0.177 51 G HA3 -0.083 3.877 3.960 0.000 0.000 0.177 51 G C -1.627 173.273 174.900 -0.000 0.000 1.010 51 G CA 0.046 45.145 45.100 -0.002 0.000 1.257 51 G HN 0.841 nan 8.290 nan 0.000 0.428 52 Q N 1.508 121.312 119.800 0.006 0.000 2.430 52 Q HA 0.785 5.125 4.340 0.000 0.000 0.245 52 Q C 0.178 176.187 176.000 0.015 0.000 1.021 52 Q CA -0.443 55.368 55.803 0.013 0.000 0.867 52 Q CB 1.097 29.851 28.738 0.027 0.000 1.210 52 Q HN 0.675 nan 8.270 nan 0.000 0.487 53 I N 0.652 121.229 120.570 0.011 0.000 1.986 53 I HA 0.140 4.310 4.170 0.000 0.000 0.209 53 I C -0.225 175.899 176.117 0.013 0.000 0.367 53 I CA -0.679 60.631 61.300 0.018 0.000 3.253 53 I CB -0.302 37.705 38.000 0.011 0.000 1.504 53 I HN 0.476 nan 8.210 nan 0.000 0.534 54 L N 1.200 122.419 121.223 -0.006 0.000 3.898 54 L HA -0.171 4.169 4.340 0.000 0.000 0.407 54 L C -0.629 176.259 176.870 0.031 0.000 1.207 54 L CA 0.981 55.784 54.840 -0.061 0.000 0.931 54 L CB -1.721 40.247 42.059 -0.152 0.000 2.014 54 L HN 0.569 nan 8.230 nan 0.000 0.858 55 M N -1.593 118.085 119.600 0.130 0.000 2.813 55 M HA 0.454 4.934 4.480 0.000 0.000 0.270 55 M C -1.749 174.654 176.300 0.172 0.000 1.267 55 M CA -0.920 54.519 55.300 0.230 0.000 0.822 55 M CB 1.099 33.811 32.600 0.186 0.000 1.671 55 M HN -0.390 nan 8.290 nan 0.000 0.468 56 P HA 0.130 nan 4.420 nan 0.000 0.267 56 P C -0.188 177.113 177.300 0.002 0.000 1.289 56 P CA -0.011 63.173 63.100 0.141 0.000 0.866 56 P CB 0.123 31.853 31.700 0.049 0.000 1.309 57 N N 1.975 120.680 118.700 0.009 0.000 1.990 57 N HA -0.145 4.595 4.740 0.000 0.000 0.291 57 N C 0.012 175.254 175.510 -0.447 0.000 1.249 57 N CA 0.498 53.475 53.050 -0.122 0.000 0.808 57 N CB 0.069 38.563 38.487 0.012 0.000 1.040 57 N HN 0.122 nan 8.380 nan 0.000 0.484 58 I N 0.221 120.608 120.570 -0.305 0.000 2.496 58 I HA 0.524 4.694 4.170 0.000 0.000 0.285 58 I C 1.257 177.223 176.117 -0.251 0.000 1.080 58 I CA 0.087 61.193 61.300 -0.324 0.000 1.404 58 I CB 0.915 38.803 38.000 -0.188 0.000 1.403 58 I HN 0.604 nan 8.210 nan 0.000 0.539 59 G N 5.409 114.050 108.800 -0.265 0.000 4.203 59 G HA2 -0.088 3.872 3.960 0.000 0.000 0.197 59 G HA3 -0.088 3.872 3.960 0.000 0.000 0.197 59 G C -0.282 174.597 174.900 -0.036 0.000 1.112 59 G CA -0.174 44.871 45.100 -0.093 0.000 0.856 59 G HN 0.809 nan 8.290 nan 0.000 0.317 60 Y N 2.029 122.320 120.300 -0.015 0.000 2.676 60 Y HA 0.737 5.287 4.550 0.000 0.000 0.338 60 Y C 0.398 176.285 175.900 -0.021 0.000 1.057 60 Y CA -1.381 56.710 58.100 -0.015 0.000 1.314 60 Y CB 0.678 39.131 38.460 -0.012 0.000 1.164 60 Y HN 0.405 nan 8.280 nan 0.000 0.509 61 G N 1.249 110.026 108.800 -0.038 0.000 2.563 61 G HA2 0.507 4.467 3.960 0.000 0.000 0.302 61 G HA3 0.507 4.467 3.960 0.000 0.000 0.302 61 G C -1.018 173.875 174.900 -0.012 0.000 1.301 61 G CA -1.054 44.006 45.100 -0.067 0.000 0.965 61 G HN 0.732 nan 8.290 nan 0.000 0.480 62 S N 0.749 116.440 115.700 -0.014 0.000 2.600 62 S HA 0.266 4.736 4.470 0.000 0.000 0.265 62 S C 0.410 175.003 174.600 -0.012 0.000 1.325 62 S CA -0.736 57.462 58.200 -0.004 0.000 1.002 62 S CB 1.147 64.344 63.200 -0.006 0.000 0.921 62 S HN 0.630 nan 8.310 nan 0.000 0.554 63 N N 1.069 119.765 118.700 -0.006 0.000 2.508 63 N HA 0.110 4.850 4.740 0.000 0.000 0.264 63 N C -0.290 175.212 175.510 -0.013 0.000 1.216 63 N CA -0.362 52.683 53.050 -0.009 0.000 0.943 63 N CB 0.572 39.056 38.487 -0.004 0.000 1.113 63 N HN 0.756 nan 8.380 nan 0.000 0.447 64 K N 1.830 122.221 120.400 -0.015 0.000 2.336 64 K HA 0.065 4.385 4.320 0.000 0.000 0.262 64 K C 0.505 177.098 176.600 -0.012 0.000 0.992 64 K CA -0.322 55.956 56.287 -0.016 0.000 0.927 64 K CB 0.432 32.922 32.500 -0.017 0.000 0.956 64 K HN 0.584 nan 8.250 nan 0.000 0.495 65 K N -1.053 119.340 120.400 -0.012 0.000 3.587 65 K HA -0.160 4.160 4.320 0.000 0.000 0.294 65 K C -0.481 176.114 176.600 -0.008 0.000 1.279 65 K CA 2.050 58.331 56.287 -0.009 0.000 1.004 65 K CB -1.941 30.555 32.500 -0.008 0.000 1.276 65 K HN 0.882 nan 8.250 nan 0.000 0.459 66 T N -0.024 114.524 114.554 -0.009 0.000 3.604 66 T HA 0.229 4.579 4.350 0.000 0.000 0.305 66 T C -0.283 174.412 174.700 -0.009 0.000 0.978 66 T CA -0.457 61.638 62.100 -0.007 0.000 0.999 66 T CB 0.307 69.172 68.868 -0.004 0.000 1.204 66 T HN 0.168 nan 8.240 nan 0.000 0.476 67 K N 0.000 120.392 120.400 -0.013 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 67 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543