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 2avy_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.128 176.117 0.019 0.000 1.063 3 I CA 0.000 61.316 61.300 0.026 0.000 1.566 3 I CB 0.000 38.015 38.000 0.025 0.000 1.214 4 K N 5.080 125.490 120.400 0.017 0.000 2.690 4 K HA 0.602 4.922 4.320 0.000 0.000 0.264 4 K C -1.503 175.099 176.600 0.003 0.000 1.040 4 K CA -0.302 55.990 56.287 0.010 0.000 0.946 4 K CB 1.797 34.302 32.500 0.009 0.000 1.268 4 K HN 0.268 nan 8.250 nan 0.000 0.473 5 V N 3.335 123.249 119.914 -0.000 0.000 2.973 5 V HA 0.717 4.837 4.120 0.000 0.000 0.314 5 V C -0.294 175.798 176.094 -0.003 0.000 1.066 5 V CA -0.787 61.507 62.300 -0.010 0.000 1.021 5 V CB 1.746 33.563 31.823 -0.010 0.000 1.076 5 V HN 0.740 nan 8.190 nan 0.000 0.462 6 R N 1.780 122.279 120.500 -0.002 0.000 4.887 6 R HA 0.274 4.614 4.340 0.000 0.000 0.269 6 R C -1.777 174.535 176.300 0.020 0.000 0.993 6 R CA -0.314 55.790 56.100 0.006 0.000 1.421 6 R CB 1.136 31.436 30.300 -0.001 0.000 1.236 6 R HN 0.943 nan 8.270 nan 0.000 0.603 7 E N 2.147 122.370 120.200 0.038 0.000 2.343 7 E HA 0.285 4.635 4.350 0.000 0.000 0.278 7 E C -1.331 175.254 176.600 -0.024 0.000 0.910 7 E CA -1.053 55.392 56.400 0.075 0.000 0.757 7 E CB 2.074 31.931 29.700 0.261 0.000 1.218 7 E HN 0.419 nan 8.360 nan 0.000 0.435 8 N N 1.454 120.123 118.700 -0.052 0.000 2.463 8 N HA 0.154 4.894 4.740 0.000 0.000 0.270 8 N C -1.058 174.227 175.510 -0.375 0.000 1.205 8 N CA 0.184 53.144 53.050 -0.151 0.000 0.974 8 N CB 0.768 39.210 38.487 -0.076 0.000 1.197 8 N HN 0.545 nan 8.380 nan 0.000 0.504 9 E N -0.156 119.790 120.200 -0.424 0.000 4.734 9 E HA -0.097 4.253 4.350 0.000 0.000 0.167 9 E C -2.527 173.391 176.600 -1.137 0.000 1.498 9 E CA -0.070 55.975 56.400 -0.591 0.000 1.080 9 E CB -0.770 28.669 29.700 -0.436 0.000 1.040 9 E HN 0.440 nan 8.360 nan 0.000 0.357 10 P HA 0.017 nan 4.420 nan 0.000 0.255 10 P C -0.437 176.650 177.300 -0.355 0.000 1.161 10 P CA 0.776 63.606 63.100 -0.449 0.000 0.768 10 P CB -0.254 31.326 31.700 -0.199 0.000 0.746 11 F N -0.232 119.709 119.950 -0.016 0.000 2.704 11 F HA 0.286 4.813 4.527 0.000 0.000 0.312 11 F C -0.839 174.951 175.800 -0.017 0.000 1.108 11 F CA -2.200 55.791 58.000 -0.015 0.000 1.005 11 F CB -0.089 38.902 39.000 -0.015 0.000 1.277 11 F HN -0.019 nan 8.300 nan 0.000 0.445 12 D N 2.263 122.825 120.400 0.268 0.000 3.057 12 D HA 0.243 4.883 4.640 0.000 0.000 0.246 12 D C 1.212 177.535 176.300 0.038 0.000 1.238 12 D CA 0.247 54.327 54.000 0.134 0.000 0.949 12 D CB 0.733 41.580 40.800 0.078 0.000 1.086 12 D HN 0.533 nan 8.370 nan 0.000 0.487 13 V N 1.088 120.967 119.914 -0.058 0.000 2.222 13 V HA 0.100 4.220 4.120 0.000 0.000 0.240 13 V C 1.037 177.073 176.094 -0.097 0.000 1.040 13 V CA 2.454 64.640 62.300 -0.191 0.000 0.988 13 V CB 0.206 31.748 31.823 -0.467 0.000 0.633 13 V HN 0.462 nan 8.190 nan 0.000 0.452 14 A N -2.428 120.332 122.820 -0.100 0.000 3.438 14 A HA 0.305 4.625 4.320 0.000 0.000 0.089 14 A C 0.562 178.088 177.584 -0.098 0.000 1.331 14 A CA 0.676 52.682 52.037 -0.052 0.000 1.443 14 A CB -0.811 18.184 19.000 -0.007 0.000 1.232 14 A HN 1.539 nan 8.150 nan 0.000 0.553 15 L N -1.196 119.923 121.223 -0.175 0.000 5.081 15 L HA -0.255 4.085 4.340 0.000 0.000 0.423 15 L C 1.268 178.070 176.870 -0.113 0.000 1.019 15 L CA 2.638 57.219 54.840 -0.431 0.000 1.223 15 L CB -1.159 40.648 42.059 -0.420 0.000 1.940 15 L HN 0.733 nan 8.230 nan 0.000 0.675 16 R N -0.198 120.309 120.500 0.012 0.000 2.090 16 R HA 0.131 4.471 4.340 0.000 0.000 0.219 16 R C 1.859 178.240 176.300 0.134 0.000 1.100 16 R CA 1.277 57.414 56.100 0.061 0.000 0.991 16 R CB -0.291 30.032 30.300 0.039 0.000 0.893 16 R HN 0.691 nan 8.270 nan 0.000 0.443 17 R N -0.065 120.551 120.500 0.193 0.000 2.328 17 R HA 0.083 4.423 4.340 0.000 0.000 0.200 17 R C 0.626 177.051 176.300 0.208 0.000 0.983 17 R CA 0.703 56.901 56.100 0.164 0.000 1.062 17 R CB -0.213 30.156 30.300 0.116 0.000 0.956 17 R HN 0.078 nan 8.270 nan 0.000 0.479 18 F N 1.393 121.340 119.950 -0.006 0.000 2.187 18 F HA 0.152 4.679 4.527 0.000 0.000 0.295 18 F C 1.788 177.586 175.800 -0.003 0.000 1.091 18 F CA 0.914 58.911 58.000 -0.005 0.000 1.308 18 F CB 0.016 39.013 39.000 -0.006 0.000 1.030 18 F HN -0.076 nan 8.300 nan 0.000 0.487 19 K N -0.067 120.452 120.400 0.197 0.000 2.432 19 K HA -0.006 4.314 4.320 0.000 0.000 0.196 19 K C 1.307 177.946 176.600 0.065 0.000 1.038 19 K CA 0.176 56.526 56.287 0.104 0.000 0.986 19 K CB -0.094 32.453 32.500 0.079 0.000 0.782 19 K HN -0.086 nan 8.250 nan 0.000 0.485 20 R N 1.226 121.767 120.500 0.068 0.000 4.054 20 R HA 0.019 4.359 4.340 0.000 0.000 0.227 20 R C -0.878 175.428 176.300 0.010 0.000 1.902 20 R CA 0.382 56.504 56.100 0.037 0.000 1.590 20 R CB -0.487 29.837 30.300 0.041 0.000 1.245 20 R HN 0.060 nan 8.270 nan 0.000 0.647 21 S N -1.582 114.122 115.700 0.007 0.000 2.787 21 S HA 0.180 4.650 4.470 0.000 0.000 0.140 21 S C 0.012 174.609 174.600 -0.005 0.000 1.240 21 S CA -0.481 57.711 58.200 -0.013 0.000 1.163 21 S CB -0.309 62.865 63.200 -0.044 0.000 1.652 21 S HN 0.460 nan 8.310 nan 0.000 0.443 22 C N -1.271 118.030 119.300 0.002 0.000 5.915 22 C HA 0.304 4.764 4.460 0.000 0.000 0.292 22 C C 0.646 175.640 174.990 0.006 0.000 0.962 22 C CA 0.276 59.297 59.018 0.004 0.000 2.273 22 C CB -0.575 27.172 27.740 0.011 0.000 1.809 22 C HN 0.598 nan 8.230 nan 0.000 0.401 23 E N 0.687 120.892 120.200 0.009 0.000 3.750 23 E HA 0.290 4.640 4.350 0.000 0.000 0.201 23 E C -0.597 176.010 176.600 0.011 0.000 1.214 23 E CA -0.471 55.935 56.400 0.010 0.000 0.812 23 E CB -0.089 29.619 29.700 0.014 0.000 3.152 23 E HN 0.233 nan 8.360 nan 0.000 0.575 24 K N 0.170 120.579 120.400 0.015 0.000 2.035 24 K HA -0.213 4.107 4.320 0.000 0.000 0.469 24 K C -0.133 176.475 176.600 0.013 0.000 1.683 24 K CA 0.933 57.229 56.287 0.015 0.000 0.931 24 K CB -0.762 31.748 32.500 0.017 0.000 1.373 24 K HN 0.544 nan 8.250 nan 0.000 0.781 25 A N 1.079 123.906 122.820 0.012 0.000 2.898 25 A HA 0.368 4.688 4.320 0.000 0.000 0.288 25 A C 1.047 178.637 177.584 0.010 0.000 1.771 25 A CA 1.631 53.674 52.037 0.011 0.000 1.383 25 A CB -0.983 18.023 19.000 0.010 0.000 1.028 25 A HN 0.750 nan 8.150 nan 0.000 0.595 26 G N -0.198 108.609 108.800 0.011 0.000 3.962 26 G HA2 0.101 4.061 3.960 0.000 0.000 0.147 26 G HA3 0.101 4.061 3.960 0.000 0.000 0.147 26 G C 0.826 175.736 174.900 0.016 0.000 1.294 26 G CA 0.587 45.694 45.100 0.012 0.000 1.011 26 G HN 0.772 nan 8.290 nan 0.000 0.432 27 V N 1.736 121.657 119.914 0.013 0.000 3.383 27 V HA 0.301 4.421 4.120 0.000 0.000 0.272 27 V C 2.049 178.153 176.094 0.017 0.000 1.181 27 V CA 1.224 63.533 62.300 0.015 0.000 1.171 27 V CB -0.456 31.374 31.823 0.010 0.000 0.800 27 V HN 0.369 nan 8.190 nan 0.000 0.515 28 L N -0.432 120.801 121.223 0.015 0.000 2.194 28 L HA 0.242 4.582 4.340 0.000 0.000 0.197 28 L C 2.607 179.485 176.870 0.014 0.000 1.106 28 L CA 1.287 56.135 54.840 0.013 0.000 0.785 28 L CB -0.595 41.471 42.059 0.011 0.000 0.960 28 L HN 0.277 nan 8.230 nan 0.000 0.465 29 A N -0.576 122.252 122.820 0.014 0.000 2.076 29 A HA -0.260 4.060 4.320 0.000 0.000 0.220 29 A C 2.098 179.696 177.584 0.023 0.000 1.160 29 A CA 1.745 53.791 52.037 0.014 0.000 0.653 29 A CB -0.613 18.396 19.000 0.014 0.000 0.801 29 A HN 0.539 nan 8.150 nan 0.000 0.455 30 E N -0.111 120.109 120.200 0.035 0.000 2.085 30 E HA -0.152 4.198 4.350 0.000 0.000 0.194 30 E C 1.743 178.375 176.600 0.053 0.000 0.994 30 E CA 1.642 58.080 56.400 0.063 0.000 0.801 30 E CB -0.088 29.644 29.700 0.054 0.000 0.743 30 E HN 0.407 nan 8.360 nan 0.000 0.453 31 V N 0.417 120.347 119.914 0.026 0.000 2.261 31 V HA -0.173 3.947 4.120 0.000 0.000 0.235 31 V C 2.155 178.243 176.094 -0.011 0.000 1.044 31 V CA 1.539 63.845 62.300 0.009 0.000 1.007 31 V CB -0.703 31.125 31.823 0.010 0.000 0.647 31 V HN 0.404 nan 8.190 nan 0.000 0.462 32 R N -0.571 119.925 120.500 -0.006 0.000 3.571 32 R HA -0.335 4.005 4.340 0.000 0.000 0.521 32 R C 1.826 178.110 176.300 -0.026 0.000 0.320 32 R CA 2.568 58.661 56.100 -0.013 0.000 0.521 32 R CB -0.874 29.419 30.300 -0.012 0.000 0.607 32 R HN 0.404 nan 8.270 nan 0.000 0.285 33 R N 0.648 121.121 120.500 -0.046 0.000 3.074 33 R HA 0.008 4.348 4.340 0.000 0.000 0.193 33 R C 0.812 177.063 176.300 -0.082 0.000 0.992 33 R CA 0.602 56.663 56.100 -0.064 0.000 1.177 33 R CB -0.076 30.172 30.300 -0.087 0.000 0.860 33 R HN 0.429 nan 8.270 nan 0.000 0.490 34 R N 0.748 121.181 120.500 -0.111 0.000 3.255 34 R HA -0.005 4.335 4.340 0.000 0.000 0.268 34 R C 0.952 177.128 176.300 -0.206 0.000 1.121 34 R CA 0.235 56.265 56.100 -0.116 0.000 1.133 34 R CB -0.167 30.071 30.300 -0.102 0.000 1.038 34 R HN 0.415 nan 8.270 nan 0.000 0.523 35 E N -1.544 118.498 120.200 -0.263 0.000 3.277 35 E HA 0.256 4.606 4.350 0.000 0.000 0.426 35 E C 0.688 176.914 176.600 -0.623 0.000 0.326 35 E CA 0.370 56.532 56.400 -0.397 0.000 2.454 35 E CB -0.027 29.371 29.700 -0.503 0.000 2.219 35 E HN 0.508 nan 8.360 nan 0.000 0.459 36 F N -3.401 115.962 119.950 -0.980 0.000 1.747 36 F HA -0.011 4.516 4.527 0.000 0.000 0.242 36 F C 0.120 175.572 175.800 -0.581 0.000 1.246 36 F CA 0.108 57.749 58.000 -0.597 0.000 1.300 36 F CB 0.505 39.326 39.000 -0.300 0.000 1.969 36 F HN 0.297 nan 8.300 nan 0.000 0.181 37 Y N -0.026 120.414 120.300 0.233 0.000 2.836 37 Y HA -0.506 4.044 4.550 0.000 0.000 0.470 37 Y C 1.948 177.910 175.900 0.103 0.000 1.166 37 Y CA 1.389 59.562 58.100 0.122 0.000 2.656 37 Y CB -1.584 36.924 38.460 0.080 0.000 1.181 37 Y HN 0.261 nan 8.280 nan 0.000 0.620 38 E N 1.479 121.856 120.200 0.295 0.000 2.276 38 E HA 0.098 4.448 4.350 0.000 0.000 0.193 38 E C 1.342 178.032 176.600 0.149 0.000 0.983 38 E CA 1.267 57.768 56.400 0.168 0.000 0.861 38 E CB -0.205 29.577 29.700 0.136 0.000 0.817 38 E HN 0.561 nan 8.360 nan 0.000 0.485 39 K N 1.225 121.761 120.400 0.227 0.000 2.152 39 K HA -0.061 4.259 4.320 0.000 0.000 0.206 39 K C -0.737 175.972 176.600 0.183 0.000 1.048 39 K CA 1.635 58.084 56.287 0.270 0.000 0.933 39 K CB -0.819 31.918 32.500 0.396 0.000 0.721 39 K HN 0.348 nan 8.250 nan 0.000 0.447 40 P HA -0.103 nan 4.420 nan 0.000 0.212 40 P C 1.481 178.667 177.300 -0.190 0.000 1.171 40 P CA 1.318 64.176 63.100 -0.402 0.000 0.892 40 P CB -0.245 31.099 31.700 -0.593 0.000 0.769 41 T N -0.479 114.019 114.554 -0.094 0.000 2.836 41 T HA -0.155 4.195 4.350 0.000 0.000 0.268 41 T C 1.665 176.342 174.700 -0.040 0.000 1.080 41 T CA 2.626 64.694 62.100 -0.053 0.000 1.128 41 T CB -0.820 68.043 68.868 -0.008 0.000 0.839 41 T HN 0.385 nan 8.240 nan 0.000 0.507 42 T N -1.476 113.062 114.554 -0.027 0.000 2.898 42 T HA 0.125 4.475 4.350 0.000 0.000 0.241 42 T C 1.796 176.480 174.700 -0.027 0.000 1.024 42 T CA 1.018 63.112 62.100 -0.010 0.000 1.174 42 T CB -0.550 68.330 68.868 0.020 0.000 0.873 42 T HN 0.250 nan 8.240 nan 0.000 0.422 43 E N 0.902 121.081 120.200 -0.035 0.000 2.333 43 E HA 0.002 4.352 4.350 0.000 0.000 0.198 43 E C 2.325 178.873 176.600 -0.085 0.000 1.007 43 E CA 0.587 56.962 56.400 -0.042 0.000 0.845 43 E CB -0.213 29.478 29.700 -0.015 0.000 0.766 43 E HN 0.266 nan 8.360 nan 0.000 0.507 44 R N -0.171 120.254 120.500 -0.125 0.000 2.161 44 R HA 0.092 4.432 4.340 0.000 0.000 0.213 44 R C 1.071 177.325 176.300 -0.077 0.000 1.055 44 R CA 0.736 56.759 56.100 -0.128 0.000 0.996 44 R CB 0.191 30.392 30.300 -0.165 0.000 0.901 44 R HN 0.058 nan 8.270 nan 0.000 0.456 45 K N -0.462 119.903 120.400 -0.058 0.000 2.372 45 K HA 0.103 4.423 4.320 0.000 0.000 0.200 45 K C 1.562 178.146 176.600 -0.027 0.000 1.022 45 K CA -0.014 56.251 56.287 -0.037 0.000 1.125 45 K CB 0.664 33.146 32.500 -0.029 0.000 0.855 45 K HN -0.044 nan 8.250 nan 0.000 0.524 46 R N -0.107 120.376 120.500 -0.028 0.000 2.225 46 R HA 0.174 4.514 4.340 0.000 0.000 0.194 46 R C 1.824 178.113 176.300 -0.019 0.000 0.949 46 R CA 0.639 56.729 56.100 -0.017 0.000 1.088 46 R CB 0.172 30.466 30.300 -0.010 0.000 1.106 46 R HN 0.090 nan 8.270 nan 0.000 0.566 47 A N 1.893 124.697 122.820 -0.027 0.000 2.067 47 A HA -0.162 4.158 4.320 0.000 0.000 0.219 47 A C 1.827 179.396 177.584 -0.025 0.000 1.158 47 A CA 1.563 53.585 52.037 -0.025 0.000 0.661 47 A CB -0.221 18.758 19.000 -0.035 0.000 0.801 47 A HN 0.444 nan 8.150 nan 0.000 0.452 48 K N 0.046 120.429 120.400 -0.028 0.000 2.103 48 K HA 0.213 4.533 4.320 0.000 0.000 0.204 48 K C 1.790 178.379 176.600 -0.019 0.000 1.052 48 K CA 1.459 57.731 56.287 -0.025 0.000 0.945 48 K CB -0.673 31.810 32.500 -0.027 0.000 0.722 48 K HN 0.171 nan 8.250 nan 0.000 0.443 49 A N 0.967 123.777 122.820 -0.016 0.000 1.933 49 A HA -0.178 4.142 4.320 0.000 0.000 0.218 49 A C 2.439 180.016 177.584 -0.011 0.000 1.175 49 A CA 1.936 53.966 52.037 -0.012 0.000 0.628 49 A CB -1.144 17.850 19.000 -0.010 0.000 0.814 49 A HN 0.458 nan 8.150 nan 0.000 0.444 50 S N -0.049 115.644 115.700 -0.012 0.000 2.359 50 S HA -0.067 4.403 4.470 0.000 0.000 0.223 50 S C 1.381 175.975 174.600 -0.011 0.000 1.039 50 S CA 1.090 59.284 58.200 -0.010 0.000 1.042 50 S CB -0.542 62.651 63.200 -0.011 0.000 0.915 50 S HN 0.950 nan 8.310 nan 0.000 0.439 51 A N 1.048 123.860 122.820 -0.013 0.000 2.993 51 A HA 0.449 4.769 4.320 0.000 0.000 0.281 51 A C 0.619 178.195 177.584 -0.012 0.000 1.847 51 A CA 0.335 52.364 52.037 -0.013 0.000 1.470 51 A CB -0.224 18.766 19.000 -0.016 0.000 1.028 51 A HN 0.549 nan 8.150 nan 0.000 0.604 52 V N 0.722 120.630 119.914 -0.010 0.000 3.079 52 V HA 0.363 4.483 4.120 0.000 0.000 0.232 52 V C 0.088 176.177 176.094 -0.008 0.000 1.594 52 V CA 1.164 63.458 62.300 -0.009 0.000 1.153 52 V CB 0.148 31.966 31.823 -0.008 0.000 1.049 52 V HN 0.716 nan 8.190 nan 0.000 0.448 53 K N 0.000 120.395 120.400 -0.008 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 53 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543