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 1vq8_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 0.935 121.332 120.400 -0.005 0.000 2.463 2 K HA 0.352 4.672 4.320 0.000 0.000 0.255 2 K C -0.454 176.143 176.600 -0.005 0.000 0.942 2 K CA -0.664 55.620 56.287 -0.006 0.000 0.814 2 K CB 2.213 34.710 32.500 -0.004 0.000 1.122 2 K HN 0.826 nan 8.250 nan 0.000 0.425 3 K N 0.010 120.407 120.400 -0.006 0.000 2.130 3 K HA 0.423 4.743 4.320 0.000 0.000 0.268 3 K C 0.322 176.920 176.600 -0.004 0.000 0.983 3 K CA -0.584 55.700 56.287 -0.004 0.000 0.893 3 K CB 1.246 33.742 32.500 -0.006 0.000 1.066 3 K HN 0.507 nan 8.250 nan 0.000 0.450 4 S N 1.221 116.920 115.700 -0.002 0.000 2.661 4 S HA 0.092 4.562 4.470 0.000 0.000 0.265 4 S C 1.025 175.624 174.600 -0.002 0.000 1.225 4 S CA -0.599 57.600 58.200 -0.001 0.000 0.986 4 S CB 1.331 64.531 63.200 -0.000 0.000 1.008 4 S HN 0.865 nan 8.310 nan 0.000 0.565 5 K N 0.139 120.539 120.400 -0.001 0.000 2.057 5 K HA -0.067 4.253 4.320 0.000 0.000 0.206 5 K C 2.254 178.854 176.600 0.000 0.000 1.050 5 K CA 1.206 57.493 56.287 -0.001 0.000 0.935 5 K CB -0.885 31.615 32.500 -0.001 0.000 0.715 5 K HN 0.721 nan 8.250 nan 0.000 0.439 6 A N 0.562 123.382 122.820 0.001 0.000 1.858 6 A HA -0.147 4.173 4.320 0.000 0.000 0.216 6 A C 2.217 179.803 177.584 0.002 0.000 1.190 6 A CA 2.218 54.256 52.037 0.002 0.000 0.617 6 A CB -1.182 17.819 19.000 0.002 0.000 0.827 6 A HN 0.413 nan 8.150 nan 0.000 0.443 7 T N -0.383 114.172 114.554 0.002 0.000 2.665 7 T HA -0.214 4.136 4.350 0.000 0.000 0.268 7 T C 1.994 176.695 174.700 0.001 0.000 1.035 7 T CA 1.958 64.059 62.100 0.002 0.000 1.151 7 T CB -0.235 68.633 68.868 0.001 0.000 0.862 7 T HN 0.591 nan 8.240 nan 0.000 0.438 8 K N 0.731 121.131 120.400 -0.000 0.000 2.103 8 K HA -0.125 4.195 4.320 0.000 0.000 0.207 8 K C 2.233 178.833 176.600 0.000 0.000 1.048 8 K CA 1.304 57.590 56.287 -0.002 0.000 0.930 8 K CB -0.006 32.492 32.500 -0.003 0.000 0.716 8 K HN 0.274 nan 8.250 nan 0.000 0.444 9 K N -0.044 120.357 120.400 0.002 0.000 2.057 9 K HA -0.116 4.204 4.320 0.000 0.000 0.206 9 K C 2.267 178.870 176.600 0.005 0.000 1.050 9 K CA 1.293 57.582 56.287 0.003 0.000 0.935 9 K CB -0.071 32.431 32.500 0.003 0.000 0.715 9 K HN 0.119 nan 8.250 nan 0.000 0.439 10 R N 0.802 121.305 120.500 0.005 0.000 2.075 10 R HA -0.028 4.312 4.340 0.000 0.000 0.232 10 R C 2.384 178.689 176.300 0.008 0.000 1.126 10 R CA 0.978 57.083 56.100 0.007 0.000 0.963 10 R CB -0.320 29.984 30.300 0.007 0.000 0.858 10 R HN 0.145 nan 8.270 nan 0.000 0.435 11 L N 0.093 121.320 121.223 0.006 0.000 2.046 11 L HA -0.179 4.161 4.340 0.000 0.000 0.208 11 L C 2.665 179.539 176.870 0.007 0.000 1.077 11 L CA 1.285 56.129 54.840 0.007 0.000 0.747 11 L CB -0.588 41.472 42.059 0.002 0.000 0.896 11 L HN 0.268 nan 8.230 nan 0.000 0.432 12 A N 0.029 122.851 122.820 0.004 0.000 1.908 12 A HA -0.278 4.042 4.320 0.000 0.000 0.218 12 A C 2.382 179.971 177.584 0.009 0.000 1.181 12 A CA 2.077 54.117 52.037 0.005 0.000 0.627 12 A CB -0.487 18.515 19.000 0.003 0.000 0.818 12 A HN 0.341 nan 8.150 nan 0.000 0.445 13 K N -0.312 120.094 120.400 0.009 0.000 2.063 13 K HA -0.093 4.227 4.320 0.000 0.000 0.208 13 K C 1.894 178.502 176.600 0.014 0.000 1.048 13 K CA 1.459 57.753 56.287 0.011 0.000 0.928 13 K CB -0.326 32.180 32.500 0.011 0.000 0.713 13 K HN 0.484 nan 8.250 nan 0.000 0.442 14 L N 0.775 122.007 121.223 0.015 0.000 2.083 14 L HA -0.216 4.124 4.340 0.000 0.000 0.209 14 L C 2.240 179.123 176.870 0.023 0.000 1.083 14 L CA 1.609 56.461 54.840 0.019 0.000 0.752 14 L CB -0.495 41.577 42.059 0.021 0.000 0.899 14 L HN 0.371 nan 8.230 nan 0.000 0.433 15 D N -0.014 120.398 120.400 0.020 0.000 2.117 15 D HA -0.232 4.408 4.640 0.000 0.000 0.198 15 D C 1.944 178.256 176.300 0.021 0.000 0.982 15 D CA 1.455 55.468 54.000 0.022 0.000 0.828 15 D CB -0.053 40.756 40.800 0.014 0.000 0.967 15 D HN 0.217 nan 8.370 nan 0.000 0.464 16 N N -0.608 118.102 118.700 0.017 0.000 2.084 16 N HA -0.210 4.530 4.740 0.000 0.000 0.190 16 N C 1.809 177.328 175.510 0.015 0.000 1.030 16 N CA 0.891 53.951 53.050 0.016 0.000 0.849 16 N CB -0.018 38.478 38.487 0.015 0.000 1.012 16 N HN 0.302 nan 8.380 nan 0.000 0.423 17 Q N 0.367 120.176 119.800 0.014 0.000 2.181 17 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 17 Q C 0.645 176.651 176.000 0.010 0.000 0.980 17 Q CA 0.752 56.562 55.803 0.011 0.000 0.862 17 Q CB -0.338 28.407 28.738 0.013 0.000 0.905 17 Q HN 0.423 nan 8.270 nan 0.000 0.429 18 N N 1.413 120.124 118.700 0.019 0.000 3.105 18 N HA -0.018 4.722 4.740 0.000 0.000 0.309 18 N C -1.007 174.516 175.510 0.022 0.000 1.291 18 N CA -0.446 52.620 53.050 0.026 0.000 1.153 18 N CB 0.202 38.715 38.487 0.044 0.000 1.447 18 N HN 0.146 nan 8.380 nan 0.000 0.555 19 S N -0.570 115.133 115.700 0.006 0.000 2.704 19 S HA 0.491 4.961 4.470 0.000 0.000 0.296 19 S C -0.310 174.276 174.600 -0.024 0.000 1.138 19 S CA -1.094 57.106 58.200 -0.001 0.000 0.875 19 S CB 2.043 65.245 63.200 0.002 0.000 1.151 19 S HN 0.246 nan 8.310 nan 0.000 0.500 20 R N 0.089 120.571 120.500 -0.029 0.000 2.679 20 R HA 0.481 4.821 4.340 0.000 0.000 0.269 20 R C -0.910 175.336 176.300 -0.089 0.000 1.076 20 R CA -0.255 55.812 56.100 -0.055 0.000 1.160 20 R CB 0.223 30.497 30.300 -0.042 0.000 1.054 20 R HN 0.584 nan 8.270 nan 0.000 0.507 21 V N 6.824 126.662 119.914 -0.127 0.000 2.470 21 V HA 0.213 4.333 4.120 0.000 0.000 0.276 21 V C -1.702 174.261 176.094 -0.219 0.000 1.040 21 V CA -1.371 60.816 62.300 -0.188 0.000 1.008 21 V CB 0.725 32.423 31.823 -0.207 0.000 0.990 21 V HN 0.885 nan 8.190 nan 0.000 0.477 22 P HA -0.023 nan 4.420 nan 0.000 0.264 22 P C 0.737 177.824 177.300 -0.354 0.000 1.179 22 P CA 0.271 63.178 63.100 -0.321 0.000 0.763 22 P CB 0.788 32.198 31.700 -0.483 0.000 0.806 23 A N 5.269 128.009 122.820 -0.133 0.000 1.917 23 A HA -0.184 4.136 4.320 0.000 0.000 0.219 23 A C 2.019 179.587 177.584 -0.026 0.000 1.182 23 A CA 1.788 53.793 52.037 -0.054 0.000 0.633 23 A CB -1.610 17.412 19.000 0.037 0.000 0.819 23 A HN 0.845 nan 8.150 nan 0.000 0.448 24 W N -0.157 121.141 121.300 -0.005 0.000 2.392 24 W HA -0.052 4.608 4.660 -0.000 0.000 0.279 24 W C 1.237 177.754 176.519 -0.004 0.000 1.225 24 W CA 1.242 58.585 57.345 -0.003 0.000 1.233 24 W CB -1.241 28.218 29.460 -0.002 0.000 1.122 24 W HN 0.126 nan 8.180 nan 0.000 0.561 25 V N 2.344 121.898 119.914 -0.601 0.000 2.626 25 V HA -0.321 3.799 4.120 0.000 0.000 0.252 25 V C 2.748 178.729 176.094 -0.188 0.000 1.067 25 V CA 1.879 63.868 62.300 -0.519 0.000 1.081 25 V CB -0.706 30.684 31.823 -0.722 0.000 0.686 25 V HN 0.080 nan 8.190 nan 0.000 0.468 26 M N -0.424 119.089 119.600 -0.144 0.000 2.064 26 M HA -0.102 4.378 4.480 0.000 0.000 0.260 26 M C 2.281 178.575 176.300 -0.009 0.000 1.073 26 M CA 1.956 57.215 55.300 -0.069 0.000 1.124 26 M CB -1.112 31.454 32.600 -0.055 0.000 1.326 26 M HN 0.273 nan 8.290 nan 0.000 0.410 27 L N 0.132 121.375 121.223 0.032 0.000 1.970 27 L HA -0.235 4.105 4.340 0.000 0.000 0.212 27 L C 2.686 179.596 176.870 0.067 0.000 1.071 27 L CA 1.571 56.446 54.840 0.058 0.000 0.751 27 L CB -0.992 41.121 42.059 0.091 0.000 0.889 27 L HN 0.317 nan 8.230 nan 0.000 0.432 28 K N -0.012 120.455 120.400 0.111 0.000 2.127 28 K HA -0.212 4.108 4.320 0.000 0.000 0.208 28 K C 1.774 178.414 176.600 0.066 0.000 1.047 28 K CA 2.021 58.379 56.287 0.118 0.000 0.927 28 K CB -0.088 32.542 32.500 0.217 0.000 0.716 28 K HN 0.515 nan 8.250 nan 0.000 0.450 29 T N -2.020 112.554 114.554 0.033 0.000 3.086 29 T HA 0.064 4.414 4.350 0.000 0.000 0.250 29 T C -0.286 174.420 174.700 0.011 0.000 1.074 29 T CA 0.005 62.113 62.100 0.014 0.000 0.988 29 T CB 0.002 68.863 68.868 -0.011 0.000 0.988 29 T HN 0.190 nan 8.240 nan 0.000 0.530 30 D N 2.634 123.043 120.400 0.016 0.000 2.735 30 D HA -0.168 4.472 4.640 0.000 0.000 0.235 30 D C 0.236 176.539 176.300 0.003 0.000 1.175 30 D CA 1.002 55.009 54.000 0.012 0.000 0.683 30 D CB -0.992 39.817 40.800 0.015 0.000 1.008 30 D HN 0.723 nan 8.370 nan 0.000 0.416 36 N N 2.705 121.232 118.700 -0.288 0.000 2.448 36 N HA 0.034 4.774 4.740 0.000 0.000 0.250 36 N C 0.312 175.713 175.510 -0.181 0.000 1.136 36 N CA 0.262 53.170 53.050 -0.236 0.000 0.953 36 N CB 0.397 38.815 38.487 -0.116 0.000 1.251 36 N HN 0.590 nan 8.380 nan 0.000 0.502 37 H N 1.659 120.716 119.070 -0.021 0.000 2.560 37 H HA 0.002 4.558 4.556 0.000 0.000 0.283 37 H C 0.561 175.883 175.328 -0.010 0.000 1.028 37 H CA 0.959 56.998 56.048 -0.016 0.000 1.221 37 H CB 0.597 30.349 29.762 -0.017 0.000 1.363 37 H HN 0.430 nan 8.280 nan 0.000 0.594 38 K N 0.747 121.185 120.400 0.064 0.000 2.455 38 K HA 0.146 4.466 4.320 0.000 0.000 0.206 38 K C -0.026 176.591 176.600 0.028 0.000 1.027 38 K CA -0.250 56.064 56.287 0.045 0.000 1.113 38 K CB 0.796 33.316 32.500 0.034 0.000 0.850 38 K HN 0.144 nan 8.250 nan 0.000 0.503 39 R N 1.914 122.426 120.500 0.020 0.000 2.522 39 R HA 0.066 4.406 4.340 0.000 0.000 0.284 39 R C 0.139 176.461 176.300 0.037 0.000 1.032 39 R CA 0.556 56.669 56.100 0.022 0.000 1.049 39 R CB 0.419 30.725 30.300 0.010 0.000 0.956 39 R HN 0.094 nan 8.270 nan 0.000 0.422 40 R N 1.447 121.978 120.500 0.052 0.000 2.807 40 R HA 0.275 4.615 4.340 0.000 0.000 0.276 40 R C -1.398 174.967 176.300 0.108 0.000 0.979 40 R CA -0.865 55.273 56.100 0.063 0.000 0.928 40 R CB 1.362 31.691 30.300 0.049 0.000 1.191 40 R HN 0.603 nan 8.270 nan 0.000 0.471 41 H N 2.904 121.953 119.070 -0.035 0.000 2.538 41 H HA 0.191 4.747 4.556 -0.000 0.000 0.353 41 H C 0.713 175.983 175.328 -0.098 0.000 1.109 41 H CA -0.830 55.159 56.048 -0.099 0.000 1.192 41 H CB 0.782 30.405 29.762 -0.231 0.000 1.555 41 H HN 0.704 nan 8.280 nan 0.000 0.518 42 W N 4.231 125.198 121.300 -0.556 0.000 2.342 42 W HA -0.132 4.528 4.660 0.000 0.000 0.297 42 W C 1.110 177.480 176.519 -0.248 0.000 1.213 42 W CA 0.951 58.091 57.345 -0.341 0.000 1.251 42 W CB -0.402 28.865 29.460 -0.321 0.000 1.136 42 W HN 0.551 nan 8.180 nan 0.000 0.526 43 R N 0.303 120.094 120.500 -1.181 0.000 2.064 43 R HA -0.006 4.334 4.340 0.000 0.000 0.221 43 R C 2.670 178.815 176.300 -0.259 0.000 1.136 43 R CA 0.628 56.275 56.100 -0.756 0.000 0.980 43 R CB -0.224 29.287 30.300 -1.316 0.000 0.876 43 R HN -0.227 nan 8.270 nan 0.000 0.437 44 R N 0.779 121.211 120.500 -0.113 0.000 2.120 44 R HA 0.059 4.399 4.340 0.000 0.000 0.234 44 R C 0.348 176.624 176.300 -0.039 0.000 1.123 44 R CA 0.791 56.856 56.100 -0.058 0.000 0.975 44 R CB -0.601 29.672 30.300 -0.045 0.000 0.866 44 R HN 0.318 nan 8.270 nan 0.000 0.446 45 N N 0.499 119.179 118.700 -0.033 0.000 2.563 45 N HA 0.094 4.834 4.740 0.000 0.000 0.288 45 N C -1.030 174.481 175.510 0.001 0.000 1.246 45 N CA -0.400 52.645 53.050 -0.008 0.000 0.946 45 N CB 1.459 39.952 38.487 0.010 0.000 1.213 45 N HN -0.042 nan 8.380 nan 0.000 0.578 46 D N 0.392 120.799 120.400 0.012 0.000 2.788 46 D HA 0.157 4.797 4.640 0.000 0.000 0.247 46 D C -0.497 175.815 176.300 0.021 0.000 1.236 46 D CA -0.271 53.740 54.000 0.020 0.000 0.898 46 D CB 1.551 42.361 40.800 0.015 0.000 1.401 46 D HN 0.520 nan 8.370 nan 0.000 0.549 47 T N 1.196 115.766 114.554 0.026 0.000 2.770 47 T HA 0.368 4.718 4.350 0.000 0.000 0.281 47 T C 0.253 174.964 174.700 0.018 0.000 0.981 47 T CA -0.508 61.605 62.100 0.023 0.000 0.955 47 T CB 1.057 69.941 68.868 0.026 0.000 1.060 47 T HN 0.185 nan 8.240 nan 0.000 0.531 48 D N 0.513 120.922 120.400 0.016 0.000 2.348 48 D HA 0.588 5.228 4.640 0.000 0.000 0.249 48 D C 0.253 176.560 176.300 0.012 0.000 1.110 48 D CA 0.129 54.137 54.000 0.013 0.000 0.967 48 D CB 0.504 41.311 40.800 0.011 0.000 1.139 48 D HN 0.836 nan 8.370 nan 0.000 0.466 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440