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 2bnz_1_A DATA FIRST_RESID 22 DATA SEQUENCE KDIMGDKTVR VRADLHHIIK IETAKNGGNV KEVMDQALEE YIRKYLPDKL 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.603 176.600 0.005 0.000 0.988 22 K CA 0.000 56.290 56.287 0.005 0.000 0.838 22 K CB 0.000 32.503 32.500 0.006 0.000 1.064 23 D N 1.797 122.200 120.400 0.004 0.000 2.108 23 D HA -0.131 4.511 4.640 0.004 0.000 0.190 23 D C 0.784 177.086 176.300 0.004 0.000 0.995 23 D CA 1.140 55.142 54.000 0.004 0.000 0.834 23 D CB 0.079 40.881 40.800 0.003 0.000 0.967 23 D HN 0.609 nan 8.370 nan 0.000 0.446 24 I N -1.576 118.996 120.570 0.004 0.000 2.880 24 I HA 0.192 4.364 4.170 0.004 0.000 0.296 24 I C -0.301 175.819 176.117 0.005 0.000 1.220 24 I CA 0.024 61.326 61.300 0.004 0.000 1.435 24 I CB 0.315 38.317 38.000 0.004 0.000 1.339 24 I HN 0.153 nan 8.210 nan 0.000 0.583 25 M N 5.669 125.272 119.600 0.005 0.000 2.416 25 M HA 0.389 4.871 4.480 0.004 0.000 0.196 25 M C -0.650 175.654 176.300 0.006 0.000 0.869 25 M CA 0.338 55.642 55.300 0.006 0.000 0.758 25 M CB -0.326 32.278 32.600 0.007 0.000 2.304 25 M HN 0.994 nan 8.290 nan 0.000 0.485 26 G N 1.842 110.646 108.800 0.006 0.000 2.702 26 G HA2 0.785 4.748 3.960 0.004 0.000 0.254 26 G HA3 0.785 4.748 3.960 0.004 0.000 0.254 26 G C -1.283 173.621 174.900 0.007 0.000 1.380 26 G CA -0.492 44.611 45.100 0.006 0.000 1.042 26 G HN 0.689 nan 8.290 nan 0.000 0.557 27 D N -0.468 119.936 120.400 0.007 0.000 2.342 27 D HA 0.485 5.127 4.640 0.004 0.000 0.243 27 D C -0.475 175.828 176.300 0.005 0.000 1.019 27 D CA -0.424 53.580 54.000 0.007 0.000 0.864 27 D CB 2.595 43.400 40.800 0.008 0.000 1.315 27 D HN 0.171 nan 8.370 nan 0.000 0.468 28 K N -0.058 120.344 120.400 0.005 0.000 2.123 28 K HA 0.529 4.851 4.320 0.004 0.000 0.248 28 K C -0.450 176.151 176.600 0.002 0.000 0.969 28 K CA -0.513 55.776 56.287 0.002 0.000 0.882 28 K CB 1.144 33.645 32.500 0.001 0.000 1.080 28 K HN 0.480 nan 8.250 nan 0.000 0.441 29 T N -1.139 113.415 114.554 -0.001 0.000 2.888 29 T HA 0.702 5.054 4.350 0.004 0.000 0.284 29 T C -1.003 173.693 174.700 -0.006 0.000 1.017 29 T CA -0.778 61.322 62.100 -0.002 0.000 1.022 29 T CB 1.406 70.272 68.868 -0.003 0.000 1.013 29 T HN 0.314 nan 8.240 nan 0.000 0.465 30 V N 1.824 121.734 119.914 -0.007 0.000 3.087 30 V HA 0.652 4.774 4.120 0.004 0.000 0.306 30 V C -1.506 174.579 176.094 -0.015 0.000 1.187 30 V CA -1.049 61.244 62.300 -0.013 0.000 0.999 30 V CB 2.354 34.168 31.823 -0.015 0.000 1.049 30 V HN 1.015 nan 8.190 nan 0.000 0.431 31 R N 3.553 124.040 120.500 -0.022 0.000 2.295 31 R HA 0.648 4.990 4.340 0.004 0.000 0.324 31 R C -0.747 175.539 176.300 -0.024 0.000 0.968 31 R CA -0.283 55.799 56.100 -0.029 0.000 0.837 31 R CB 1.596 31.876 30.300 -0.033 0.000 1.133 31 R HN 0.760 nan 8.270 nan 0.000 0.450 32 V N -0.021 119.882 119.914 -0.018 0.000 2.960 32 V HA 0.545 4.667 4.120 0.004 0.000 0.315 32 V C 0.253 176.353 176.094 0.009 0.000 1.087 32 V CA -1.454 60.847 62.300 0.003 0.000 0.982 32 V CB 1.954 33.796 31.823 0.031 0.000 1.039 32 V HN 0.657 nan 8.190 nan 0.000 0.437 33 R N 2.088 122.600 120.500 0.021 0.000 2.501 33 R HA 0.142 4.484 4.340 0.004 0.000 0.319 33 R C 1.622 177.956 176.300 0.058 0.000 0.913 33 R CA 0.601 56.717 56.100 0.028 0.000 1.104 33 R CB 0.442 30.761 30.300 0.032 0.000 0.901 33 R HN 1.048 nan 8.270 nan 0.000 0.407 34 A N 4.094 126.933 122.820 0.032 0.000 1.958 34 A HA -0.287 4.035 4.320 0.004 0.000 0.221 34 A C 1.672 179.334 177.584 0.130 0.000 1.178 34 A CA 2.093 54.162 52.037 0.053 0.000 0.642 34 A CB -0.349 18.649 19.000 -0.003 0.000 0.816 34 A HN 0.905 nan 8.150 nan 0.000 0.453 35 D N 0.250 120.707 120.400 0.096 0.000 2.144 35 D HA -0.139 4.503 4.640 0.004 0.000 0.200 35 D C 1.812 178.193 176.300 0.134 0.000 0.978 35 D CA 1.310 55.382 54.000 0.119 0.000 0.833 35 D CB -0.777 40.069 40.800 0.077 0.000 0.961 35 D HN 0.498 nan 8.370 nan 0.000 0.470 36 L N -0.102 121.185 121.223 0.107 0.000 2.072 36 L HA -0.128 4.215 4.340 0.004 0.000 0.205 36 L C 2.889 179.822 176.870 0.105 0.000 1.079 36 L CA 1.203 56.094 54.840 0.085 0.000 0.752 36 L CB -0.858 41.240 42.059 0.066 0.000 0.906 36 L HN 0.200 nan 8.230 nan 0.000 0.436 37 H N -0.164 118.937 119.070 0.052 0.000 2.353 37 H HA -0.277 4.281 4.556 0.003 0.000 0.298 37 H C 2.204 177.591 175.328 0.097 0.000 1.103 37 H CA 2.257 58.339 56.048 0.056 0.000 1.293 37 H CB -0.159 29.631 29.762 0.047 0.000 1.372 37 H HN 0.470 nan 8.280 nan 0.000 0.501 38 H N 0.156 119.269 119.070 0.070 0.000 2.321 38 H HA -0.098 4.460 4.556 0.003 0.000 0.300 38 H C 2.611 177.909 175.328 -0.050 0.000 1.087 38 H CA 1.307 57.361 56.048 0.010 0.000 1.319 38 H CB 0.100 29.898 29.762 0.060 0.000 1.379 38 H HN 0.331 nan 8.280 nan 0.000 0.501 39 I N 0.775 121.305 120.570 -0.066 0.000 2.163 39 I HA -0.312 3.860 4.170 0.004 0.000 0.243 39 I C 2.265 178.297 176.117 -0.141 0.000 1.085 39 I CA 0.811 62.029 61.300 -0.137 0.000 1.347 39 I CB -0.127 37.842 38.000 -0.051 0.000 1.044 39 I HN 0.335 nan 8.210 nan 0.000 0.408 40 I N 0.480 120.977 120.570 -0.122 0.000 2.202 40 I HA -0.242 3.930 4.170 0.004 0.000 0.242 40 I C 2.481 178.497 176.117 -0.169 0.000 1.091 40 I CA 1.402 62.624 61.300 -0.129 0.000 1.368 40 I CB -1.218 36.712 38.000 -0.117 0.000 1.058 40 I HN 0.159 nan 8.210 nan 0.000 0.410 41 K N 1.254 121.502 120.400 -0.254 0.000 2.059 41 K HA -0.195 4.127 4.320 0.004 0.000 0.212 41 K C 1.939 178.461 176.600 -0.130 0.000 1.050 41 K CA 1.504 57.667 56.287 -0.207 0.000 0.927 41 K CB -0.225 32.160 32.500 -0.191 0.000 0.714 41 K HN 0.112 nan 8.250 nan 0.000 0.447 42 I N 0.761 121.229 120.570 -0.171 0.000 2.113 42 I HA -0.214 3.959 4.170 0.004 0.000 0.238 42 I C 2.308 178.364 176.117 -0.101 0.000 1.070 42 I CA 1.550 62.759 61.300 -0.150 0.000 1.332 42 I CB -1.391 36.473 38.000 -0.226 0.000 1.044 42 I HN 0.315 nan 8.210 nan 0.000 0.402 43 E N 1.527 121.666 120.200 -0.102 0.000 2.085 43 E HA -0.211 4.142 4.350 0.004 0.000 0.194 43 E C 2.054 178.621 176.600 -0.056 0.000 0.994 43 E CA 2.505 58.862 56.400 -0.071 0.000 0.801 43 E CB -0.372 29.289 29.700 -0.065 0.000 0.743 43 E HN 0.566 nan 8.360 nan 0.000 0.453 44 T N -2.157 112.360 114.554 -0.061 0.000 3.035 44 T HA 0.126 4.479 4.350 0.004 0.000 0.268 44 T C 1.812 176.490 174.700 -0.037 0.000 1.109 44 T CA 0.907 62.979 62.100 -0.046 0.000 1.119 44 T CB -0.166 68.672 68.868 -0.049 0.000 0.900 44 T HN 0.234 nan 8.240 nan 0.000 0.503 45 A N 2.171 124.967 122.820 -0.041 0.000 1.850 45 A HA 0.158 4.480 4.320 0.004 0.000 0.212 45 A C 2.377 179.946 177.584 -0.025 0.000 1.208 45 A CA 0.868 52.888 52.037 -0.029 0.000 0.609 45 A CB -0.419 18.565 19.000 -0.027 0.000 0.860 45 A HN 0.414 nan 8.150 nan 0.000 0.448 46 K N 0.219 120.600 120.400 -0.031 0.000 2.000 46 K HA -0.183 4.140 4.320 0.004 0.000 0.218 46 K C 0.494 177.081 176.600 -0.022 0.000 1.053 46 K CA 1.828 58.099 56.287 -0.027 0.000 0.946 46 K CB -0.396 32.084 32.500 -0.033 0.000 0.723 46 K HN 0.606 nan 8.250 nan 0.000 0.446 47 N N -1.118 117.568 118.700 -0.024 0.000 2.643 47 N HA 0.228 4.970 4.740 0.004 0.000 0.305 47 N C 0.033 175.531 175.510 -0.019 0.000 1.283 47 N CA -0.509 52.529 53.050 -0.020 0.000 0.946 47 N CB 0.545 39.020 38.487 -0.020 0.000 1.149 47 N HN 0.145 nan 8.380 nan 0.000 0.600 48 G N -2.015 106.776 108.800 -0.015 0.000 2.684 48 G HA2 0.466 4.429 3.960 0.004 0.000 0.255 48 G HA3 0.466 4.429 3.960 0.004 0.000 0.255 48 G C 0.221 175.112 174.900 -0.015 0.000 1.219 48 G CA 0.255 45.347 45.100 -0.013 0.000 0.901 48 G HN 0.771 nan 8.290 nan 0.000 0.548 49 G N -0.564 108.228 108.800 -0.012 0.000 2.566 49 G HA2 0.161 4.124 3.960 0.004 0.000 0.599 49 G HA3 0.161 4.124 3.960 0.004 0.000 0.599 49 G C -0.569 174.323 174.900 -0.014 0.000 1.292 49 G CA -0.009 45.084 45.100 -0.012 0.000 0.922 49 G HN 1.557 nan 8.290 nan 0.000 0.514 50 N N -1.925 116.768 118.700 -0.012 0.000 2.902 50 N HA 0.530 5.272 4.740 0.004 0.000 0.268 50 N C 0.965 176.466 175.510 -0.014 0.000 1.450 50 N CA -0.204 52.839 53.050 -0.012 0.000 0.819 50 N CB 1.731 40.217 38.487 -0.002 0.000 1.540 50 N HN 0.570 nan 8.380 nan 0.000 0.545 51 V N 0.785 120.692 119.914 -0.011 0.000 2.261 51 V HA -0.257 3.865 4.120 0.004 0.000 0.246 51 V C 2.785 178.886 176.094 0.011 0.000 1.047 51 V CA 2.226 64.521 62.300 -0.009 0.000 1.015 51 V CB -0.870 30.962 31.823 0.016 0.000 0.642 51 V HN 0.834 nan 8.190 nan 0.000 0.446 52 K N 0.346 120.757 120.400 0.019 0.000 2.034 52 K HA -0.325 3.998 4.320 0.004 0.000 0.214 52 K C 2.225 178.832 176.600 0.011 0.000 1.051 52 K CA 2.460 58.757 56.287 0.018 0.000 0.931 52 K CB -0.347 32.163 32.500 0.016 0.000 0.715 52 K HN 0.580 nan 8.250 nan 0.000 0.446 53 E N 0.020 120.224 120.200 0.007 0.000 2.086 53 E HA -0.217 4.135 4.350 0.004 0.000 0.200 53 E C 1.895 178.497 176.600 0.004 0.000 1.012 53 E CA 1.863 58.266 56.400 0.004 0.000 0.812 53 E CB 0.008 29.708 29.700 0.000 0.000 0.743 53 E HN 0.243 nan 8.360 nan 0.000 0.453 54 V N 0.915 120.829 119.914 -0.000 0.000 2.358 54 V HA -0.274 3.849 4.120 0.004 0.000 0.246 54 V C 2.425 178.524 176.094 0.008 0.000 1.047 54 V CA 1.607 63.907 62.300 -0.001 0.000 1.035 54 V CB -0.346 31.470 31.823 -0.012 0.000 0.658 54 V HN 0.412 nan 8.190 nan 0.000 0.452 55 M N -0.565 119.042 119.600 0.011 0.000 2.175 55 M HA -0.128 4.354 4.480 0.004 0.000 0.264 55 M C 1.950 178.259 176.300 0.015 0.000 1.063 55 M CA 1.517 56.825 55.300 0.014 0.000 1.119 55 M CB -1.270 31.341 32.600 0.017 0.000 1.377 55 M HN 0.341 nan 8.290 nan 0.000 0.415 56 D N 0.164 120.573 120.400 0.015 0.000 2.117 56 D HA -0.174 4.469 4.640 0.004 0.000 0.197 56 D C 2.050 178.362 176.300 0.021 0.000 0.987 56 D CA 1.103 55.113 54.000 0.017 0.000 0.829 56 D CB -0.250 40.559 40.800 0.013 0.000 0.961 56 D HN 0.478 nan 8.370 nan 0.000 0.460 57 Q N 0.033 119.844 119.800 0.019 0.000 2.062 57 Q HA -0.039 4.304 4.340 0.004 0.000 0.196 57 Q C 2.094 178.113 176.000 0.032 0.000 0.967 57 Q CA 1.098 56.914 55.803 0.021 0.000 0.832 57 Q CB 0.006 28.752 28.738 0.013 0.000 0.899 57 Q HN 0.176 nan 8.270 nan 0.000 0.442 58 A N 0.933 123.772 122.820 0.033 0.000 1.892 58 A HA -0.218 4.105 4.320 0.004 0.000 0.218 58 A C 1.967 179.597 177.584 0.077 0.000 1.188 58 A CA 1.483 53.550 52.037 0.049 0.000 0.631 58 A CB -0.811 18.210 19.000 0.034 0.000 0.822 58 A HN 0.459 nan 8.150 nan 0.000 0.447 59 L N -0.149 121.107 121.223 0.056 0.000 2.056 59 L HA -0.088 4.254 4.340 0.004 0.000 0.207 59 L C 2.292 179.234 176.870 0.121 0.000 1.078 59 L CA 2.492 57.374 54.840 0.071 0.000 0.749 59 L CB -0.650 41.425 42.059 0.027 0.000 0.901 59 L HN 0.605 nan 8.230 nan 0.000 0.433 60 E N -0.561 119.686 120.200 0.078 0.000 2.110 60 E HA -0.248 4.104 4.350 0.004 0.000 0.193 60 E C 1.921 178.562 176.600 0.067 0.000 0.988 60 E CA 1.411 57.851 56.400 0.067 0.000 0.804 60 E CB 0.002 29.725 29.700 0.038 0.000 0.745 60 E HN 0.634 nan 8.360 nan 0.000 0.458 61 E N -0.520 119.719 120.200 0.065 0.000 2.106 61 E HA -0.209 4.143 4.350 0.004 0.000 0.192 61 E C 1.868 178.491 176.600 0.038 0.000 0.984 61 E CA 1.022 57.442 56.400 0.033 0.000 0.806 61 E CB -0.223 29.493 29.700 0.027 0.000 0.750 61 E HN 0.365 nan 8.360 nan 0.000 0.458 62 Y N 1.220 121.523 120.300 0.004 0.000 2.181 62 Y HA -0.189 4.363 4.550 0.004 0.000 0.288 62 Y C 1.958 177.905 175.900 0.079 0.000 1.146 62 Y CA 1.373 59.512 58.100 0.065 0.000 1.164 62 Y CB -0.027 38.519 38.460 0.142 0.000 0.982 62 Y HN -0.058 nan 8.280 nan 0.000 0.515 63 I N -0.226 120.489 120.570 0.241 0.000 2.315 63 I HA -0.271 3.902 4.170 0.004 0.000 0.248 63 I C 2.398 178.527 176.117 0.020 0.000 1.117 63 I CA 1.233 62.624 61.300 0.152 0.000 1.404 63 I CB -0.334 37.753 38.000 0.145 0.000 1.071 63 I HN 0.139 nan 8.210 nan 0.000 0.419 64 R N 0.506 120.997 120.500 -0.015 0.000 2.115 64 R HA -0.156 4.186 4.340 0.004 0.000 0.230 64 R C 2.274 178.493 176.300 -0.136 0.000 1.111 64 R CA 1.025 57.091 56.100 -0.056 0.000 0.976 64 R CB -0.179 30.094 30.300 -0.045 0.000 0.870 64 R HN 0.298 nan 8.270 nan 0.000 0.445 65 K N -0.446 119.798 120.400 -0.260 0.000 2.116 65 K HA -0.102 4.220 4.320 0.004 0.000 0.203 65 K C 0.984 177.264 176.600 -0.533 0.000 1.052 65 K CA 1.225 57.220 56.287 -0.486 0.000 0.952 65 K CB 0.238 32.267 32.500 -0.786 0.000 0.729 65 K HN 0.107 nan 8.250 nan 0.000 0.446 66 Y N -0.428 119.730 120.300 -0.236 0.000 2.581 66 Y HA 0.201 4.752 4.550 0.002 0.000 0.271 66 Y C 0.536 176.355 175.900 -0.135 0.000 1.100 66 Y CA -0.232 57.715 58.100 -0.256 0.000 1.281 66 Y CB 0.659 38.803 38.460 -0.527 0.000 1.237 66 Y HN -0.060 nan 8.280 nan 0.000 0.514 67 L N -2.383 118.869 121.223 0.049 0.000 2.574 67 L HA 0.529 4.872 4.340 0.004 0.000 0.258 67 L C -2.519 174.369 176.870 0.031 0.000 1.520 67 L CA -1.335 53.534 54.840 0.049 0.000 0.775 67 L CB 1.454 43.559 42.059 0.076 0.000 1.028 67 L HN -0.291 nan 8.230 nan 0.000 0.516 68 P HA -0.128 nan 4.420 nan 0.000 0.225 68 P C 0.693 177.997 177.300 0.008 0.000 1.156 68 P CA 1.094 64.194 63.100 0.000 0.000 0.787 68 P CB 0.230 31.918 31.700 -0.020 0.000 0.802 69 D N -0.251 120.155 120.400 0.010 0.000 2.363 69 D HA -0.089 4.553 4.640 0.004 0.000 0.226 69 D C 1.076 177.385 176.300 0.016 0.000 1.020 69 D CA 0.518 54.524 54.000 0.011 0.000 0.892 69 D CB -0.172 40.633 40.800 0.009 0.000 0.900 69 D HN 0.087 nan 8.370 nan 0.000 0.531 70 K N 0.268 120.682 120.400 0.023 0.000 2.374 70 K HA 0.242 4.565 4.320 0.004 0.000 0.196 70 K C 1.094 177.710 176.600 0.027 0.000 1.023 70 K CA -0.258 56.045 56.287 0.027 0.000 1.103 70 K CB 0.964 33.487 32.500 0.038 0.000 0.848 70 K HN 0.275 nan 8.250 nan 0.000 0.528 71 L N 0.000 121.237 121.223 0.023 0.000 0.000 71 L HA 0.000 4.342 4.340 0.004 0.000 0.000 71 L CA 0.000 54.852 54.840 0.021 0.000 0.000 71 L CB 0.000 42.070 42.059 0.018 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000