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 2qbb_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 0.000 176.482 176.600 -0.196 0.000 1.382 19 E CA 0.000 56.245 56.400 -0.258 0.000 0.976 19 E CB 0.000 29.525 29.700 -0.292 0.000 0.812 20 I N -1.296 119.192 120.570 -0.137 0.000 4.050 20 I HA 0.546 4.716 4.170 -0.000 0.000 0.328 20 I C -0.536 175.540 176.117 -0.068 0.000 1.439 20 I CA -0.515 60.722 61.300 -0.105 0.000 1.099 20 I CB 1.113 39.042 38.000 -0.118 0.000 1.469 20 I HN -0.139 nan 8.210 nan 0.000 0.572 21 D N 0.949 121.310 120.400 -0.064 0.000 2.706 21 D HA 0.105 4.745 4.640 -0.000 0.000 0.227 21 D C -0.350 175.913 176.300 -0.061 0.000 1.233 21 D CA -0.377 53.576 54.000 -0.079 0.000 0.768 21 D CB 1.381 42.081 40.800 -0.167 0.000 1.490 21 D HN 0.134 nan 8.370 nan 0.000 0.458 22 Y N 2.616 122.884 120.300 -0.053 0.000 2.314 22 Y HA 0.056 4.606 4.550 -0.000 0.000 0.294 22 Y C 2.262 178.145 175.900 -0.029 0.000 1.119 22 Y CA 1.242 59.312 58.100 -0.050 0.000 1.179 22 Y CB -0.369 38.055 38.460 -0.061 0.000 1.025 22 Y HN 0.268 nan 8.280 nan 0.000 0.541 23 K N 0.697 120.729 120.400 -0.613 0.000 2.211 23 K HA -0.228 4.092 4.320 -0.000 0.000 0.204 23 K C 0.846 177.357 176.600 -0.148 0.000 1.047 23 K CA 1.986 58.072 56.287 -0.334 0.000 0.935 23 K CB -0.610 31.632 32.500 -0.430 0.000 0.728 23 K HN 0.270 nan 8.250 nan 0.000 0.452 24 D N 1.598 121.914 120.400 -0.140 0.000 2.948 24 D HA -0.037 4.603 4.640 -0.000 0.000 0.241 24 D C 1.098 177.388 176.300 -0.017 0.000 1.198 24 D CA 0.015 53.975 54.000 -0.068 0.000 0.926 24 D CB -0.467 40.295 40.800 -0.064 0.000 1.151 24 D HN 0.556 nan 8.370 nan 0.000 0.441 25 I N -2.152 118.414 120.570 -0.006 0.000 2.502 25 I HA -0.272 3.898 4.170 -0.000 0.000 0.258 25 I C 1.932 178.064 176.117 0.025 0.000 1.172 25 I CA 1.283 62.597 61.300 0.023 0.000 1.430 25 I CB -0.312 37.704 38.000 0.027 0.000 1.086 25 I HN 0.052 nan 8.210 nan 0.000 0.440 26 A N 1.333 124.160 122.820 0.012 0.000 1.898 26 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 26 A C 2.340 179.940 177.584 0.027 0.000 1.181 26 A CA 2.346 54.391 52.037 0.012 0.000 0.620 26 A CB -1.158 17.843 19.000 0.001 0.000 0.819 26 A HN 0.534 nan 8.150 nan 0.000 0.442 27 T N 0.331 114.914 114.554 0.048 0.000 2.942 27 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 27 T C 1.741 176.568 174.700 0.211 0.000 1.062 27 T CA 1.045 63.211 62.100 0.110 0.000 1.139 27 T CB -0.253 68.683 68.868 0.114 0.000 0.883 27 T HN 0.355 nan 8.240 nan 0.000 0.468 28 L N 0.631 121.950 121.223 0.159 0.000 2.109 28 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 28 L C 2.399 179.362 176.870 0.155 0.000 1.086 28 L CA 1.115 56.075 54.840 0.200 0.000 0.760 28 L CB -0.567 41.550 42.059 0.096 0.000 0.910 28 L HN 0.157 nan 8.230 nan 0.000 0.437 29 K N 0.448 120.892 120.400 0.074 0.000 2.520 29 K HA -0.140 4.180 4.320 -0.000 0.000 0.197 29 K C 1.383 177.976 176.600 -0.011 0.000 1.043 29 K CA 0.888 57.194 56.287 0.031 0.000 0.944 29 K CB -0.191 32.318 32.500 0.015 0.000 0.770 29 K HN 0.393 nan 8.250 nan 0.000 0.480 30 N N -0.239 118.431 118.700 -0.050 0.000 2.305 30 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 30 N C 0.335 175.655 175.510 -0.316 0.000 1.019 30 N CA 0.933 53.832 53.050 -0.250 0.000 0.869 30 N CB -0.031 38.175 38.487 -0.467 0.000 1.000 30 N HN 0.180 nan 8.380 nan 0.000 0.431 31 Y N 0.702 121.002 120.300 -0.000 0.000 2.881 31 Y HA 0.468 5.018 4.550 -0.000 0.000 0.369 31 Y C -0.230 175.670 175.900 0.001 0.000 1.066 31 Y CA -0.169 57.932 58.100 0.003 0.000 1.616 31 Y CB -0.376 38.086 38.460 0.004 0.000 1.436 31 Y HN -0.116 nan 8.280 nan 0.000 0.505 32 I N -0.116 120.500 120.570 0.076 0.000 2.644 32 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 32 I C 0.228 176.360 176.117 0.025 0.000 1.180 32 I CA -0.963 60.370 61.300 0.055 0.000 1.040 32 I CB 2.323 40.354 38.000 0.052 0.000 1.255 32 I HN 0.121 nan 8.210 nan 0.000 0.422 33 T N 0.913 115.482 114.554 0.026 0.000 2.689 33 T HA 0.188 4.538 4.350 -0.000 0.000 0.308 33 T C 0.932 175.643 174.700 0.018 0.000 1.021 33 T CA 0.014 62.125 62.100 0.017 0.000 0.973 33 T CB 0.894 69.774 68.868 0.021 0.000 1.113 33 T HN 0.583 nan 8.240 nan 0.000 0.522 34 E N 0.464 120.673 120.200 0.016 0.000 2.046 34 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 34 E C 2.579 179.195 176.600 0.027 0.000 0.982 34 E CA 1.535 57.945 56.400 0.017 0.000 0.800 34 E CB -0.820 28.888 29.700 0.014 0.000 0.756 34 E HN 0.657 nan 8.360 nan 0.000 0.449 35 S N -0.641 115.076 115.700 0.029 0.000 2.380 35 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 35 S C 1.833 176.463 174.600 0.048 0.000 1.043 35 S CA 1.506 59.729 58.200 0.038 0.000 1.038 35 S CB -0.480 62.741 63.200 0.036 0.000 0.872 35 S HN 0.559 nan 8.310 nan 0.000 0.456 36 G N 1.177 110.003 108.800 0.044 0.000 2.905 36 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.196 36 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.196 36 G C -0.003 174.921 174.900 0.039 0.000 1.044 36 G CA -0.231 44.899 45.100 0.049 0.000 0.778 36 G HN 0.666 nan 8.290 nan 0.000 0.474 37 K N 3.277 123.702 120.400 0.042 0.000 2.489 37 K HA 0.410 4.730 4.320 -0.000 0.000 0.278 37 K C 1.146 177.766 176.600 0.032 0.000 1.000 37 K CA -0.104 56.204 56.287 0.035 0.000 1.012 37 K CB 1.056 33.578 32.500 0.038 0.000 0.903 37 K HN 0.683 nan 8.250 nan 0.000 0.485 38 I N 1.116 121.703 120.570 0.028 0.000 2.892 38 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 38 I C 0.315 176.462 176.117 0.050 0.000 1.205 38 I CA -0.627 60.698 61.300 0.043 0.000 1.409 38 I CB 0.257 38.278 38.000 0.034 0.000 1.367 38 I HN 0.601 nan 8.210 nan 0.000 0.597 39 V N 2.648 122.605 119.914 0.072 0.000 2.732 39 V HA 0.469 4.589 4.120 -0.000 0.000 0.297 39 V C -2.182 173.954 176.094 0.070 0.000 1.060 39 V CA -1.392 60.947 62.300 0.065 0.000 1.038 39 V CB -0.023 31.840 31.823 0.067 0.000 1.003 39 V HN 0.776 nan 8.190 nan 0.000 0.481 40 P HA 0.105 nan 4.420 nan 0.000 0.273 40 P C 0.928 178.264 177.300 0.060 0.000 1.258 40 P CA 0.531 63.658 63.100 0.045 0.000 0.802 40 P CB 0.345 32.065 31.700 0.033 0.000 1.040 41 S N -0.254 115.474 115.700 0.047 0.000 2.458 41 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 41 S C 1.593 176.220 174.600 0.046 0.000 1.019 41 S CA 0.195 58.426 58.200 0.052 0.000 0.937 41 S CB -0.536 62.682 63.200 0.030 0.000 0.788 41 S HN 0.411 nan 8.310 nan 0.000 0.511 42 R N 1.873 122.393 120.500 0.033 0.000 2.062 42 R HA 0.257 4.597 4.340 -0.000 0.000 0.229 42 R C 1.371 177.689 176.300 0.030 0.000 1.128 42 R CA 1.146 57.261 56.100 0.025 0.000 0.960 42 R CB -1.002 29.308 30.300 0.017 0.000 0.855 42 R HN 0.402 nan 8.270 nan 0.000 0.432 43 I N 2.804 123.393 120.570 0.032 0.000 3.426 43 I HA 0.056 4.226 4.170 -0.000 0.000 0.295 43 I C -0.122 176.017 176.117 0.036 0.000 1.215 43 I CA 0.352 61.668 61.300 0.028 0.000 1.383 43 I CB -0.619 37.395 38.000 0.023 0.000 1.110 43 I HN 0.468 nan 8.210 nan 0.000 0.540 44 T N -4.075 110.509 114.554 0.049 0.000 3.852 44 T HA 0.134 4.484 4.350 -0.000 0.000 0.302 44 T C 1.333 176.082 174.700 0.083 0.000 0.887 44 T CA 0.048 62.189 62.100 0.069 0.000 0.826 44 T CB 0.276 69.219 68.868 0.125 0.000 1.185 44 T HN 0.389 nan 8.240 nan 0.000 0.787 45 G N 1.950 110.786 108.800 0.061 0.000 2.623 45 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.241 45 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.241 45 G C 0.602 175.540 174.900 0.063 0.000 1.114 45 G CA 1.270 46.401 45.100 0.051 0.000 0.682 45 G HN 1.571 nan 8.290 nan 0.000 0.524 46 T N 2.508 117.135 114.554 0.121 0.000 2.581 46 T HA 0.052 4.402 4.350 -0.000 0.000 0.227 46 T C 1.188 175.919 174.700 0.052 0.000 1.023 46 T CA 1.222 63.419 62.100 0.160 0.000 1.158 46 T CB -0.042 68.950 68.868 0.207 0.000 1.013 46 T HN 0.683 nan 8.240 nan 0.000 0.462 47 R N 3.286 123.753 120.500 -0.056 0.000 2.971 47 R HA 0.277 4.617 4.340 -0.000 0.000 0.278 47 R C 1.825 178.021 176.300 -0.174 0.000 1.022 47 R CA 0.018 55.937 56.100 -0.301 0.000 1.187 47 R CB -0.141 29.583 30.300 -0.960 0.000 1.126 47 R HN 0.861 nan 8.270 nan 0.000 0.510 48 A N 1.469 124.182 122.820 -0.178 0.000 1.826 48 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 48 A C 2.049 179.602 177.584 -0.051 0.000 1.212 48 A CA 1.560 53.546 52.037 -0.086 0.000 0.605 48 A CB -0.501 18.453 19.000 -0.076 0.000 0.861 48 A HN 0.759 nan 8.150 nan 0.000 0.447 49 K N -1.233 119.123 120.400 -0.074 0.000 2.228 49 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 49 K C 1.715 178.407 176.600 0.154 0.000 1.045 49 K CA 1.780 58.079 56.287 0.019 0.000 0.931 49 K CB -0.371 32.140 32.500 0.018 0.000 0.727 49 K HN 0.746 nan 8.250 nan 0.000 0.458 50 Y N -0.480 119.791 120.300 -0.049 0.000 2.109 50 Y HA -0.266 4.284 4.550 -0.000 0.000 0.285 50 Y C 2.677 178.513 175.900 -0.106 0.000 1.131 50 Y CA 0.609 58.662 58.100 -0.079 0.000 1.121 50 Y CB -0.176 38.237 38.460 -0.079 0.000 0.987 50 Y HN 0.193 nan 8.280 nan 0.000 0.495 51 Q N 1.053 120.908 119.800 0.092 0.000 2.062 51 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 51 Q C 2.106 178.098 176.000 -0.012 0.000 0.996 51 Q CA 1.825 57.632 55.803 0.007 0.000 0.859 51 Q CB -0.211 28.537 28.738 0.015 0.000 0.920 51 Q HN 0.246 nan 8.270 nan 0.000 0.415 52 R N -0.297 120.206 120.500 0.004 0.000 2.103 52 R HA -0.229 4.111 4.340 -0.000 0.000 0.234 52 R C 2.387 178.675 176.300 -0.020 0.000 1.132 52 R CA 1.946 58.042 56.100 -0.007 0.000 0.925 52 R CB -0.699 29.602 30.300 0.001 0.000 0.842 52 R HN 0.513 nan 8.270 nan 0.000 0.430 53 Q N 0.823 120.616 119.800 -0.010 0.000 2.096 53 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 53 Q C 2.288 178.251 176.000 -0.062 0.000 0.982 53 Q CA 1.387 57.172 55.803 -0.029 0.000 0.850 53 Q CB -0.107 28.619 28.738 -0.021 0.000 0.901 53 Q HN 0.318 nan 8.270 nan 0.000 0.422 54 L N 0.091 121.260 121.223 -0.090 0.000 2.017 54 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 54 L C 2.311 179.119 176.870 -0.103 0.000 1.073 54 L CA 1.597 56.350 54.840 -0.145 0.000 0.745 54 L CB -0.468 41.441 42.059 -0.251 0.000 0.894 54 L HN 0.252 nan 8.230 nan 0.000 0.432 55 A N 0.144 122.918 122.820 -0.078 0.000 1.884 55 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 55 A C 2.286 179.815 177.584 -0.091 0.000 1.197 55 A CA 2.329 54.325 52.037 -0.068 0.000 0.637 55 A CB -0.735 18.236 19.000 -0.049 0.000 0.827 55 A HN 0.507 nan 8.150 nan 0.000 0.450 56 R N -0.652 119.796 120.500 -0.087 0.000 2.096 56 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 56 R C 2.502 178.729 176.300 -0.121 0.000 1.139 56 R CA 1.527 57.560 56.100 -0.111 0.000 0.952 56 R CB -0.593 29.660 30.300 -0.078 0.000 0.854 56 R HN 0.562 nan 8.270 nan 0.000 0.436 57 A N 1.079 123.862 122.820 -0.062 0.000 1.865 57 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 57 A C 2.184 179.750 177.584 -0.030 0.000 1.191 57 A CA 1.613 53.652 52.037 0.004 0.000 0.623 57 A CB -0.650 18.355 19.000 0.008 0.000 0.826 57 A HN 0.242 nan 8.150 nan 0.000 0.444 58 I N -0.734 119.797 120.570 -0.065 0.000 2.226 58 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 58 I C 2.507 178.518 176.117 -0.176 0.000 1.100 58 I CA 1.705 62.958 61.300 -0.077 0.000 1.374 58 I CB -0.371 37.596 38.000 -0.056 0.000 1.057 58 I HN 0.335 nan 8.210 nan 0.000 0.413 59 K N 0.723 120.969 120.400 -0.255 0.000 2.001 59 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 59 K C 2.306 178.434 176.600 -0.787 0.000 1.048 59 K CA 1.329 57.329 56.287 -0.477 0.000 0.932 59 K CB -0.165 32.080 32.500 -0.424 0.000 0.715 59 K HN 0.181 nan 8.250 nan 0.000 0.437 60 R N 0.589 120.739 120.500 -0.583 0.000 2.073 60 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 60 R C 2.349 178.414 176.300 -0.392 0.000 1.134 60 R CA 1.482 57.232 56.100 -0.583 0.000 0.952 60 R CB -0.447 29.544 30.300 -0.516 0.000 0.850 60 R HN 0.216 nan 8.270 nan 0.000 0.433 61 A N 0.818 123.516 122.820 -0.204 0.000 1.972 61 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 61 A C 1.981 179.569 177.584 0.007 0.000 1.169 61 A CA 1.207 53.242 52.037 -0.002 0.000 0.635 61 A CB -0.343 18.721 19.000 0.106 0.000 0.810 61 A HN 0.202 nan 8.150 nan 0.000 0.446 62 R N -1.818 118.639 120.500 -0.072 0.000 2.189 62 R HA -0.037 4.303 4.340 -0.000 0.000 0.218 62 R C 1.311 177.821 176.300 0.350 0.000 1.074 62 R CA 1.246 57.346 56.100 0.001 0.000 0.991 62 R CB -0.243 29.868 30.300 -0.314 0.000 0.883 62 R HN 0.812 nan 8.270 nan 0.000 0.457 63 Y N -1.303 118.992 120.300 -0.009 0.000 2.510 63 Y HA 0.021 4.571 4.550 -0.000 0.000 0.273 63 Y C 1.099 177.027 175.900 0.048 0.000 1.119 63 Y CA -0.406 57.739 58.100 0.075 0.000 1.286 63 Y CB 0.548 39.017 38.460 0.016 0.000 1.061 63 Y HN -0.031 nan 8.280 nan 0.000 0.542 64 L N -0.584 120.741 121.223 0.171 0.000 2.653 64 L HA 0.125 4.465 4.340 -0.000 0.000 0.231 64 L C 1.418 178.360 176.870 0.120 0.000 1.153 64 L CA 0.387 55.293 54.840 0.111 0.000 0.933 64 L CB -0.109 41.994 42.059 0.073 0.000 1.175 64 L HN 0.094 nan 8.230 nan 0.000 0.473 65 S N -0.939 114.852 115.700 0.151 0.000 3.270 65 S HA -0.234 4.236 4.470 -0.000 0.000 0.293 65 S C 1.293 175.957 174.600 0.107 0.000 1.278 65 S CA 1.161 59.442 58.200 0.134 0.000 1.038 65 S CB -1.324 61.937 63.200 0.100 0.000 1.218 65 S HN 0.468 nan 8.310 nan 0.000 0.659 66 L N -0.433 120.855 121.223 0.109 0.000 2.478 66 L HA 0.344 4.684 4.340 -0.000 0.000 0.223 66 L C 0.899 177.818 176.870 0.081 0.000 1.140 66 L CA 0.696 55.593 54.840 0.096 0.000 0.842 66 L CB -0.089 42.046 42.059 0.127 0.000 0.953 66 L HN 0.359 nan 8.230 nan 0.000 0.452 67 L N -0.391 120.883 121.223 0.086 0.000 2.465 67 L HA 0.467 4.807 4.340 -0.000 0.000 0.257 67 L C -2.577 174.350 176.870 0.096 0.000 0.988 67 L CA -1.618 53.263 54.840 0.068 0.000 0.827 67 L CB 3.246 45.328 42.059 0.039 0.000 1.397 67 L HN -0.269 nan 8.230 nan 0.000 0.410 68 P HA 0.167 nan 4.420 nan 0.000 0.284 68 P C -0.333 177.064 177.300 0.161 0.000 1.253 68 P CA -0.276 62.911 63.100 0.144 0.000 0.800 68 P CB 1.169 32.929 31.700 0.100 0.000 0.961 69 Y N 0.858 121.202 120.300 0.074 0.000 2.220 69 Y HA 0.011 4.561 4.550 0.000 0.000 0.291 69 Y C 1.688 177.627 175.900 0.064 0.000 1.129 69 Y CA 1.660 59.808 58.100 0.079 0.000 1.161 69 Y CB 0.198 38.702 38.460 0.073 0.000 0.997 69 Y HN 0.362 nan 8.280 nan 0.000 0.522 70 T N -1.758 112.932 114.554 0.227 0.000 3.159 70 T HA 0.097 4.447 4.350 -0.000 0.000 0.343 70 T C -0.116 174.651 174.700 0.113 0.000 1.364 70 T CA -0.764 61.420 62.100 0.141 0.000 1.102 70 T CB 1.081 70.029 68.868 0.133 0.000 1.263 70 T HN 0.034 nan 8.240 nan 0.000 0.477 71 D N 1.800 122.247 120.400 0.079 0.000 2.378 71 D HA -0.045 4.595 4.640 -0.000 0.000 0.222 71 D C 1.864 178.201 176.300 0.063 0.000 0.980 71 D CA 0.380 54.415 54.000 0.058 0.000 0.907 71 D CB 0.203 41.028 40.800 0.041 0.000 0.899 71 D HN 0.576 nan 8.370 nan 0.000 0.527 72 R N -0.571 119.978 120.500 0.083 0.000 2.117 72 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 72 R C 0.986 177.379 176.300 0.155 0.000 1.143 72 R CA 1.326 57.484 56.100 0.096 0.000 0.968 72 R CB 0.176 30.530 30.300 0.089 0.000 0.863 72 R HN 0.251 nan 8.270 nan 0.000 0.444 73 H N 0.000 119.086 119.070 0.027 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.059 56.048 0.018 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