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_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.540 176.600 -0.100 0.000 1.382 19 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 19 E CB 0.000 29.592 29.700 -0.180 0.000 0.812 20 I N 2.927 123.438 120.570 -0.098 0.000 2.800 20 I HA 0.104 4.274 4.170 -0.000 0.000 0.309 20 I C -0.023 176.069 176.117 -0.043 0.000 1.182 20 I CA 0.542 61.809 61.300 -0.056 0.000 1.794 20 I CB -0.862 37.106 38.000 -0.053 0.000 1.548 20 I HN 0.152 nan 8.210 nan 0.000 0.850 21 D N 5.162 125.552 120.400 -0.017 0.000 4.547 21 D HA 0.048 4.688 4.640 -0.000 0.000 0.361 21 D C -0.271 176.087 176.300 0.097 0.000 1.690 21 D CA -0.042 53.916 54.000 -0.071 0.000 0.989 21 D CB 0.261 40.893 40.800 -0.281 0.000 1.506 21 D HN 0.382 nan 8.370 nan 0.000 0.645 22 Y N -1.898 118.392 120.300 -0.016 0.000 2.664 22 Y HA 0.252 4.802 4.550 -0.000 0.000 0.312 22 Y C 1.847 177.743 175.900 -0.006 0.000 0.914 22 Y CA 0.139 58.234 58.100 -0.009 0.000 0.967 22 Y CB -0.369 38.093 38.460 0.002 0.000 1.431 22 Y HN 0.353 nan 8.280 nan 0.000 0.578 23 K N 0.603 120.797 120.400 -0.342 0.000 2.211 23 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 23 K C 0.603 177.150 176.600 -0.088 0.000 1.050 23 K CA 1.691 57.873 56.287 -0.174 0.000 0.945 23 K CB -0.142 32.195 32.500 -0.272 0.000 0.732 23 K HN 0.091 nan 8.250 nan 0.000 0.451 24 D N 1.897 122.236 120.400 -0.101 0.000 2.644 24 D HA -0.035 4.605 4.640 -0.000 0.000 0.252 24 D C 1.040 177.335 176.300 -0.009 0.000 1.254 24 D CA -0.191 53.778 54.000 -0.052 0.000 0.884 24 D CB -0.414 40.350 40.800 -0.060 0.000 1.034 24 D HN 0.385 nan 8.370 nan 0.000 0.473 25 I N -0.421 120.152 120.570 0.005 0.000 2.479 25 I HA -0.375 3.795 4.170 -0.000 0.000 0.258 25 I C 1.758 177.892 176.117 0.029 0.000 1.165 25 I CA 1.249 62.565 61.300 0.027 0.000 1.422 25 I CB 0.156 38.173 38.000 0.029 0.000 1.087 25 I HN 0.126 nan 8.210 nan 0.000 0.441 26 A N -0.082 122.750 122.820 0.020 0.000 1.877 26 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 26 A C 1.838 179.448 177.584 0.043 0.000 1.186 26 A CA 2.134 54.185 52.037 0.023 0.000 0.620 26 A CB -0.967 18.040 19.000 0.012 0.000 0.822 26 A HN 0.503 nan 8.150 nan 0.000 0.443 27 T N -0.224 114.364 114.554 0.056 0.000 3.327 27 T HA 0.473 4.823 4.350 -0.000 0.000 0.241 27 T C 0.410 175.222 174.700 0.187 0.000 0.907 27 T CA 0.136 62.303 62.100 0.111 0.000 0.931 27 T CB 0.068 68.993 68.868 0.095 0.000 1.112 27 T HN 0.165 nan 8.240 nan 0.000 0.589 28 L N -0.218 121.101 121.223 0.160 0.000 2.746 28 L HA 0.357 4.697 4.340 -0.000 0.000 0.230 28 L C 1.945 178.919 176.870 0.174 0.000 1.034 28 L CA 0.596 55.556 54.840 0.199 0.000 0.922 28 L CB 0.024 42.141 42.059 0.096 0.000 1.496 28 L HN 0.002 nan 8.230 nan 0.000 0.498 29 K N 0.971 121.424 120.400 0.088 0.000 2.442 29 K HA -0.157 4.163 4.320 -0.000 0.000 0.200 29 K C 1.090 177.702 176.600 0.019 0.000 1.045 29 K CA 1.499 57.814 56.287 0.046 0.000 0.937 29 K CB -0.310 32.204 32.500 0.023 0.000 0.757 29 K HN 0.474 nan 8.250 nan 0.000 0.474 30 N N -0.190 118.511 118.700 0.001 0.000 2.333 30 N HA -0.118 4.622 4.740 -0.000 0.000 0.178 30 N C 0.408 175.778 175.510 -0.234 0.000 1.018 30 N CA 0.837 53.792 53.050 -0.159 0.000 0.882 30 N CB -0.354 37.956 38.487 -0.295 0.000 0.984 30 N HN 0.190 nan 8.380 nan 0.000 0.434 31 Y N 1.347 121.653 120.300 0.010 0.000 2.881 31 Y HA 0.380 4.930 4.550 0.000 0.000 0.369 31 Y C 0.705 176.611 175.900 0.010 0.000 1.066 31 Y CA -0.735 57.373 58.100 0.013 0.000 1.616 31 Y CB -0.689 37.782 38.460 0.018 0.000 1.436 31 Y HN 0.165 nan 8.280 nan 0.000 0.505 32 I N -5.080 115.541 120.570 0.084 0.000 4.236 32 I HA 0.808 4.978 4.170 -0.000 0.000 0.242 32 I C -0.175 175.957 176.117 0.025 0.000 0.967 32 I CA -0.963 60.372 61.300 0.059 0.000 1.546 32 I CB 1.873 39.903 38.000 0.050 0.000 1.156 32 I HN -0.209 nan 8.210 nan 0.000 0.379 33 T N -1.480 113.085 114.554 0.019 0.000 2.649 33 T HA 0.124 4.474 4.350 -0.000 0.000 0.287 33 T C -0.526 174.180 174.700 0.011 0.000 1.933 33 T CA -0.307 61.799 62.100 0.010 0.000 0.943 33 T CB 0.726 69.601 68.868 0.011 0.000 2.078 33 T HN 0.645 nan 8.240 nan 0.000 0.455 34 E N 0.790 120.995 120.200 0.008 0.000 2.455 34 E HA -0.056 4.294 4.350 -0.000 0.000 0.202 34 E C 1.518 178.127 176.600 0.015 0.000 1.045 34 E CA 1.536 57.942 56.400 0.010 0.000 0.872 34 E CB -0.143 29.562 29.700 0.007 0.000 0.792 34 E HN 0.568 nan 8.360 nan 0.000 0.542 35 S N -1.978 113.733 115.700 0.019 0.000 2.559 35 S HA 0.297 4.767 4.470 -0.000 0.000 0.226 35 S C 1.502 176.119 174.600 0.028 0.000 1.000 35 S CA 0.337 58.552 58.200 0.025 0.000 0.948 35 S CB 0.685 63.900 63.200 0.025 0.000 0.870 35 S HN 0.197 nan 8.310 nan 0.000 0.497 36 G N 1.917 110.731 108.800 0.023 0.000 2.200 36 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 36 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 36 G C -0.056 174.859 174.900 0.024 0.000 0.993 36 G CA 0.624 45.735 45.100 0.019 0.000 0.701 36 G HN 0.610 nan 8.290 nan 0.000 0.524 37 K N -0.066 120.353 120.400 0.032 0.000 2.298 37 K HA 0.417 4.737 4.320 -0.000 0.000 0.280 37 K C 1.011 177.638 176.600 0.045 0.000 1.032 37 K CA -0.669 55.641 56.287 0.038 0.000 0.958 37 K CB 1.073 33.594 32.500 0.036 0.000 0.978 37 K HN 0.265 nan 8.250 nan 0.000 0.472 38 I N 4.183 124.782 120.570 0.048 0.000 2.752 38 I HA -0.125 4.045 4.170 -0.000 0.000 0.286 38 I C 0.661 176.820 176.117 0.069 0.000 1.180 38 I CA -0.143 61.194 61.300 0.061 0.000 1.404 38 I CB -0.028 38.002 38.000 0.050 0.000 1.389 38 I HN 0.354 nan 8.210 nan 0.000 0.549 39 V N 6.193 126.164 119.914 0.096 0.000 2.673 39 V HA 0.185 4.305 4.120 -0.000 0.000 0.303 39 V C -2.094 174.053 176.094 0.088 0.000 1.046 39 V CA -1.475 60.879 62.300 0.091 0.000 1.126 39 V CB -0.317 31.573 31.823 0.113 0.000 0.934 39 V HN 0.526 nan 8.190 nan 0.000 0.487 40 P HA 0.111 nan 4.420 nan 0.000 0.272 40 P C 0.772 178.111 177.300 0.066 0.000 1.248 40 P CA 0.027 63.159 63.100 0.054 0.000 0.799 40 P CB 0.504 32.227 31.700 0.039 0.000 0.997 41 S N -0.690 115.041 115.700 0.051 0.000 2.517 41 S HA 0.043 4.513 4.470 -0.000 0.000 0.214 41 S C 1.509 176.133 174.600 0.040 0.000 0.991 41 S CA 0.128 58.359 58.200 0.052 0.000 0.906 41 S CB -0.350 62.871 63.200 0.036 0.000 0.789 41 S HN 0.248 nan 8.310 nan 0.000 0.513 42 R N 1.179 121.699 120.500 0.033 0.000 2.080 42 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 42 R C 1.162 177.477 176.300 0.025 0.000 1.137 42 R CA 1.722 57.836 56.100 0.024 0.000 0.943 42 R CB -0.718 29.594 30.300 0.020 0.000 0.846 42 R HN 0.469 nan 8.270 nan 0.000 0.431 43 I N -0.608 119.980 120.570 0.030 0.000 3.780 43 I HA 0.202 4.372 4.170 -0.000 0.000 0.312 43 I C 0.319 176.460 176.117 0.040 0.000 1.377 43 I CA 0.543 61.859 61.300 0.027 0.000 1.224 43 I CB 0.408 38.420 38.000 0.020 0.000 1.110 43 I HN -0.056 nan 8.210 nan 0.000 0.418 44 T N -0.811 113.776 114.554 0.054 0.000 3.417 44 T HA 0.277 4.627 4.350 -0.000 0.000 0.279 44 T C 1.391 176.131 174.700 0.068 0.000 0.918 44 T CA 0.219 62.371 62.100 0.086 0.000 1.005 44 T CB 0.024 68.981 68.868 0.148 0.000 1.212 44 T HN 0.423 nan 8.240 nan 0.000 0.510 45 G N 2.493 111.319 108.800 0.044 0.000 2.379 45 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.297 45 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.297 45 G C 0.494 175.400 174.900 0.010 0.000 1.004 45 G CA 0.965 46.075 45.100 0.017 0.000 0.921 45 G HN 0.645 nan 8.290 nan 0.000 0.511 46 T N 0.649 115.224 114.554 0.036 0.000 4.492 46 T HA 0.252 4.602 4.350 -0.000 0.000 0.222 46 T C 1.786 176.433 174.700 -0.088 0.000 0.836 46 T CA 0.665 62.787 62.100 0.037 0.000 0.900 46 T CB -0.590 68.344 68.868 0.109 0.000 1.399 46 T HN 0.615 nan 8.240 nan 0.000 0.877 47 R N 0.080 120.478 120.500 -0.170 0.000 3.973 47 R HA -0.372 3.968 4.340 -0.000 0.000 0.322 47 R C 1.499 177.662 176.300 -0.228 0.000 1.238 47 R CA 1.160 57.077 56.100 -0.306 0.000 0.937 47 R CB -2.708 27.152 30.300 -0.734 0.000 1.340 47 R HN 1.084 nan 8.270 nan 0.000 0.552 48 A N -0.384 122.372 122.820 -0.106 0.000 1.265 48 A HA -0.484 3.836 4.320 -0.000 0.000 0.291 48 A C 1.588 179.166 177.584 -0.010 0.000 1.196 48 A CA 2.760 54.770 52.037 -0.044 0.000 1.094 48 A CB -1.655 17.318 19.000 -0.044 0.000 1.471 48 A HN 0.471 nan 8.150 nan 0.000 0.723 49 K N -0.642 119.740 120.400 -0.029 0.000 2.189 49 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 49 K C 1.818 178.566 176.600 0.247 0.000 1.046 49 K CA 2.395 58.728 56.287 0.078 0.000 0.928 49 K CB -0.355 32.189 32.500 0.073 0.000 0.720 49 K HN 0.839 nan 8.250 nan 0.000 0.458 50 Y N -0.689 119.598 120.300 -0.022 0.000 2.365 50 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 50 Y C 2.601 178.464 175.900 -0.061 0.000 1.119 50 Y CA 0.173 58.248 58.100 -0.042 0.000 1.203 50 Y CB 0.018 38.453 38.460 -0.042 0.000 1.026 50 Y HN 0.226 nan 8.280 nan 0.000 0.549 51 Q N 1.779 121.647 119.800 0.114 0.000 2.112 51 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 51 Q C 1.888 177.903 176.000 0.025 0.000 0.987 51 Q CA 1.844 57.671 55.803 0.040 0.000 0.858 51 Q CB -0.191 28.567 28.738 0.034 0.000 0.905 51 Q HN 0.363 nan 8.270 nan 0.000 0.420 52 R N -0.323 120.202 120.500 0.041 0.000 2.083 52 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 52 R C 2.538 178.850 176.300 0.019 0.000 1.137 52 R CA 1.873 57.992 56.100 0.031 0.000 0.951 52 R CB -0.470 29.853 30.300 0.038 0.000 0.851 52 R HN 0.460 nan 8.270 nan 0.000 0.434 53 Q N 0.641 120.452 119.800 0.019 0.000 2.079 53 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 53 Q C 2.299 178.276 176.000 -0.038 0.000 0.974 53 Q CA 1.078 56.874 55.803 -0.010 0.000 0.840 53 Q CB -0.203 28.515 28.738 -0.033 0.000 0.898 53 Q HN 0.234 nan 8.270 nan 0.000 0.430 54 L N 0.667 121.848 121.223 -0.070 0.000 2.042 54 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 54 L C 2.219 179.042 176.870 -0.079 0.000 1.076 54 L CA 1.797 56.553 54.840 -0.140 0.000 0.749 54 L CB -0.368 41.536 42.059 -0.257 0.000 0.893 54 L HN 0.164 nan 8.230 nan 0.000 0.432 55 A N -0.862 121.939 122.820 -0.033 0.000 1.897 55 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 55 A C 2.415 180.009 177.584 0.017 0.000 1.181 55 A CA 1.369 53.406 52.037 0.001 0.000 0.620 55 A CB -0.531 18.479 19.000 0.016 0.000 0.821 55 A HN 0.421 nan 8.150 nan 0.000 0.443 56 R N -0.404 120.106 120.500 0.018 0.000 2.105 56 R HA -0.160 4.181 4.340 -0.000 0.000 0.239 56 R C 2.309 178.636 176.300 0.045 0.000 1.135 56 R CA 1.412 57.531 56.100 0.032 0.000 0.967 56 R CB -0.336 29.978 30.300 0.024 0.000 0.861 56 R HN 0.513 nan 8.270 nan 0.000 0.442 57 A N 0.758 123.601 122.820 0.038 0.000 1.855 57 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 57 A C 2.087 179.710 177.584 0.065 0.000 1.191 57 A CA 1.294 53.374 52.037 0.072 0.000 0.613 57 A CB -0.509 18.520 19.000 0.048 0.000 0.829 57 A HN 0.294 nan 8.150 nan 0.000 0.442 58 I N -0.524 120.064 120.570 0.030 0.000 2.399 58 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 58 I C 2.461 178.568 176.117 -0.017 0.000 1.146 58 I CA 1.482 62.786 61.300 0.006 0.000 1.412 58 I CB -0.273 37.729 38.000 0.004 0.000 1.076 58 I HN 0.358 nan 8.210 nan 0.000 0.432 59 K N 0.945 121.368 120.400 0.040 0.000 1.975 59 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 59 K C 2.211 178.956 176.600 0.241 0.000 1.041 59 K CA 1.467 57.815 56.287 0.103 0.000 0.942 59 K CB -0.237 32.359 32.500 0.161 0.000 0.729 59 K HN 0.296 nan 8.250 nan 0.000 0.439 60 R N 0.960 121.596 120.500 0.226 0.000 2.105 60 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 60 R C 2.086 178.485 176.300 0.165 0.000 1.135 60 R CA 1.583 57.791 56.100 0.180 0.000 0.967 60 R CB -0.619 29.627 30.300 -0.090 0.000 0.861 60 R HN 0.122 nan 8.270 nan 0.000 0.442 61 A N 1.342 124.203 122.820 0.069 0.000 2.019 61 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 61 A C 2.099 179.667 177.584 -0.026 0.000 1.164 61 A CA 1.152 53.221 52.037 0.053 0.000 0.644 61 A CB -0.393 18.671 19.000 0.107 0.000 0.805 61 A HN 0.387 nan 8.150 nan 0.000 0.449 62 R N -1.831 118.566 120.500 -0.171 0.000 2.148 62 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 62 R C 1.647 177.704 176.300 -0.406 0.000 1.088 62 R CA 1.361 57.150 56.100 -0.518 0.000 0.985 62 R CB -0.346 29.203 30.300 -1.253 0.000 0.880 62 R HN 0.710 nan 8.270 nan 0.000 0.451 63 Y N 0.013 120.241 120.300 -0.119 0.000 2.242 63 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 63 Y C 1.552 177.448 175.900 -0.005 0.000 1.137 63 Y CA 0.538 58.650 58.100 0.020 0.000 1.181 63 Y CB -0.111 38.355 38.460 0.010 0.000 0.989 63 Y HN -0.067 nan 8.280 nan 0.000 0.527 64 L N -0.325 120.964 121.223 0.111 0.000 2.693 64 L HA 0.034 4.374 4.340 -0.000 0.000 0.242 64 L C 1.496 178.395 176.870 0.048 0.000 1.157 64 L CA 0.521 55.400 54.840 0.065 0.000 0.929 64 L CB -1.364 40.725 42.059 0.050 0.000 1.103 64 L HN 0.188 nan 8.230 nan 0.000 0.430 65 S N -1.378 114.337 115.700 0.025 0.000 3.225 65 S HA -0.264 4.206 4.470 -0.000 0.000 0.308 65 S C 1.642 176.242 174.600 0.001 0.000 1.270 65 S CA 1.085 59.290 58.200 0.009 0.000 1.011 65 S CB -1.029 62.194 63.200 0.039 0.000 1.138 65 S HN 0.516 nan 8.310 nan 0.000 0.661 66 L N -1.319 119.910 121.223 0.009 0.000 2.083 66 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 66 L C 0.947 177.814 176.870 -0.005 0.000 1.083 66 L CA 1.131 55.985 54.840 0.023 0.000 0.752 66 L CB -0.154 41.943 42.059 0.064 0.000 0.899 66 L HN 0.274 nan 8.230 nan 0.000 0.433 67 L N -1.568 119.625 121.223 -0.050 0.000 2.309 67 L HA 0.509 4.849 4.340 -0.000 0.000 0.261 67 L C -2.403 174.385 176.870 -0.136 0.000 1.021 67 L CA -1.609 53.187 54.840 -0.074 0.000 0.823 67 L CB 1.662 43.674 42.059 -0.078 0.000 1.366 67 L HN -0.272 nan 8.230 nan 0.000 0.423 68 P HA 0.234 nan 4.420 nan 0.000 0.284 68 P C -0.419 176.805 177.300 -0.127 0.000 1.258 68 P CA -0.238 62.818 63.100 -0.072 0.000 0.824 68 P CB 1.306 33.006 31.700 -0.000 0.000 1.038 69 Y N 0.036 120.311 120.300 -0.041 0.000 2.186 69 Y HA -0.038 4.512 4.550 -0.000 0.000 0.286 69 Y C 2.576 178.460 175.900 -0.027 0.000 1.109 69 Y CA 1.862 59.926 58.100 -0.059 0.000 1.099 69 Y CB -0.421 37.984 38.460 -0.093 0.000 1.030 69 Y HN 0.353 nan 8.280 nan 0.000 0.495 70 T N -2.240 112.421 114.554 0.179 0.000 3.130 70 T HA 0.130 4.480 4.350 -0.000 0.000 0.206 70 T C 0.546 175.292 174.700 0.077 0.000 0.785 70 T CA 0.846 63.007 62.100 0.100 0.000 1.861 70 T CB 0.387 69.302 68.868 0.078 0.000 2.815 70 T HN 0.294 nan 8.240 nan 0.000 0.379 71 D N -2.036 118.408 120.400 0.073 0.000 1.756 71 D HA 0.157 4.797 4.640 -0.000 0.000 0.648 71 D C 1.765 178.098 176.300 0.055 0.000 0.769 71 D CA -0.098 53.935 54.000 0.055 0.000 1.133 71 D CB -0.338 40.485 40.800 0.037 0.000 1.444 71 D HN 0.306 nan 8.370 nan 0.000 0.482 72 R N -0.465 120.074 120.500 0.065 0.000 2.235 72 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 72 R C 0.813 177.171 176.300 0.095 0.000 1.059 72 R CA 0.920 57.057 56.100 0.063 0.000 0.997 72 R CB 0.093 30.429 30.300 0.060 0.000 0.884 72 R HN 0.272 nan 8.270 nan 0.000 0.462 73 H N 0.000 119.078 119.070 0.013 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.055 56.048 0.012 0.000 1.023 73 H CB 0.000 29.765 29.762 0.005 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496