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 2qb9_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 0.000 176.481 176.600 -0.198 0.000 1.382 19 E CA 0.000 56.243 56.400 -0.262 0.000 0.976 19 E CB 0.000 29.524 29.700 -0.293 0.000 0.812 20 I N -1.267 119.219 120.570 -0.139 0.000 4.026 20 I HA 0.546 4.717 4.170 0.000 0.000 0.324 20 I C -0.510 175.565 176.117 -0.071 0.000 1.474 20 I CA -0.512 60.724 61.300 -0.106 0.000 1.107 20 I CB 1.110 39.039 38.000 -0.119 0.000 1.345 20 I HN -0.139 nan 8.210 nan 0.000 0.531 21 D N 0.914 121.274 120.400 -0.067 0.000 2.706 21 D HA 0.109 4.749 4.640 0.000 0.000 0.227 21 D C -0.371 175.891 176.300 -0.064 0.000 1.233 21 D CA -0.378 53.572 54.000 -0.082 0.000 0.768 21 D CB 1.430 42.128 40.800 -0.170 0.000 1.490 21 D HN 0.130 nan 8.370 nan 0.000 0.458 22 Y N 2.548 122.816 120.300 -0.054 0.000 2.314 22 Y HA 0.064 4.614 4.550 0.000 0.000 0.294 22 Y C 2.261 178.143 175.900 -0.030 0.000 1.119 22 Y CA 1.216 59.285 58.100 -0.050 0.000 1.179 22 Y CB -0.366 38.058 38.460 -0.061 0.000 1.025 22 Y HN 0.266 nan 8.280 nan 0.000 0.541 23 K N 0.687 120.720 120.400 -0.612 0.000 2.211 23 K HA -0.226 4.094 4.320 0.000 0.000 0.204 23 K C 0.828 177.341 176.600 -0.146 0.000 1.047 23 K CA 1.983 58.071 56.287 -0.331 0.000 0.935 23 K CB -0.611 31.632 32.500 -0.428 0.000 0.728 23 K HN 0.265 nan 8.250 nan 0.000 0.452 24 D N 1.607 121.923 120.400 -0.140 0.000 2.941 24 D HA -0.036 4.604 4.640 0.000 0.000 0.236 24 D C 1.078 177.368 176.300 -0.017 0.000 1.147 24 D CA 0.004 53.963 54.000 -0.068 0.000 0.975 24 D CB -0.453 40.308 40.800 -0.065 0.000 1.162 24 D HN 0.555 nan 8.370 nan 0.000 0.444 25 I N -2.108 118.459 120.570 -0.005 0.000 2.502 25 I HA -0.256 3.914 4.170 0.000 0.000 0.258 25 I C 1.926 178.058 176.117 0.025 0.000 1.172 25 I CA 1.217 62.531 61.300 0.023 0.000 1.430 25 I CB -0.283 37.733 38.000 0.027 0.000 1.086 25 I HN 0.056 nan 8.210 nan 0.000 0.440 26 A N 1.350 124.178 122.820 0.013 0.000 1.898 26 A HA -0.114 4.206 4.320 0.000 0.000 0.216 26 A C 2.342 179.943 177.584 0.028 0.000 1.181 26 A CA 2.327 54.371 52.037 0.013 0.000 0.620 26 A CB -1.146 17.855 19.000 0.001 0.000 0.819 26 A HN 0.528 nan 8.150 nan 0.000 0.442 27 T N 0.351 114.934 114.554 0.049 0.000 2.942 27 T HA 0.070 4.420 4.350 0.000 0.000 0.265 27 T C 1.747 176.575 174.700 0.214 0.000 1.062 27 T CA 1.057 63.223 62.100 0.111 0.000 1.139 27 T CB -0.262 68.675 68.868 0.115 0.000 0.883 27 T HN 0.354 nan 8.240 nan 0.000 0.468 28 L N 0.645 121.964 121.223 0.160 0.000 2.093 28 L HA 0.019 4.359 4.340 0.000 0.000 0.208 28 L C 2.396 179.361 176.870 0.158 0.000 1.085 28 L CA 1.124 56.085 54.840 0.200 0.000 0.755 28 L CB -0.577 41.539 42.059 0.095 0.000 0.904 28 L HN 0.162 nan 8.230 nan 0.000 0.435 29 K N 0.437 120.883 120.400 0.077 0.000 2.520 29 K HA -0.135 4.185 4.320 0.000 0.000 0.197 29 K C 1.369 177.965 176.600 -0.008 0.000 1.043 29 K CA 0.864 57.172 56.287 0.034 0.000 0.944 29 K CB -0.184 32.326 32.500 0.016 0.000 0.770 29 K HN 0.396 nan 8.250 nan 0.000 0.480 30 N N -0.259 118.414 118.700 -0.045 0.000 2.305 30 N HA -0.063 4.677 4.740 0.000 0.000 0.179 30 N C 0.327 175.649 175.510 -0.314 0.000 1.019 30 N CA 0.922 53.825 53.050 -0.245 0.000 0.869 30 N CB -0.023 38.188 38.487 -0.459 0.000 1.000 30 N HN 0.179 nan 8.380 nan 0.000 0.431 31 Y N 0.719 121.019 120.300 0.000 0.000 2.881 31 Y HA 0.469 5.019 4.550 0.000 0.000 0.369 31 Y C -0.226 175.674 175.900 0.001 0.000 1.066 31 Y CA -0.179 57.923 58.100 0.003 0.000 1.616 31 Y CB -0.368 38.094 38.460 0.004 0.000 1.436 31 Y HN -0.119 nan 8.280 nan 0.000 0.505 32 I N -0.078 120.538 120.570 0.077 0.000 2.644 32 I HA 0.163 4.333 4.170 0.000 0.000 0.291 32 I C 0.241 176.373 176.117 0.025 0.000 1.180 32 I CA -0.963 60.371 61.300 0.056 0.000 1.040 32 I CB 2.305 40.337 38.000 0.053 0.000 1.255 32 I HN 0.123 nan 8.210 nan 0.000 0.422 33 T N 0.959 115.529 114.554 0.026 0.000 2.689 33 T HA 0.178 4.528 4.350 0.000 0.000 0.308 33 T C 0.936 175.647 174.700 0.018 0.000 1.021 33 T CA 0.042 62.153 62.100 0.017 0.000 0.973 33 T CB 0.879 69.760 68.868 0.021 0.000 1.113 33 T HN 0.586 nan 8.240 nan 0.000 0.522 34 E N 0.434 120.643 120.200 0.016 0.000 2.046 34 E HA 0.000 4.350 4.350 0.000 0.000 0.190 34 E C 2.583 179.199 176.600 0.027 0.000 0.982 34 E CA 1.515 57.926 56.400 0.017 0.000 0.800 34 E CB -0.795 28.913 29.700 0.014 0.000 0.756 34 E HN 0.657 nan 8.360 nan 0.000 0.449 35 S N -0.638 115.080 115.700 0.029 0.000 2.380 35 S HA -0.143 4.327 4.470 0.000 0.000 0.229 35 S C 1.827 176.457 174.600 0.049 0.000 1.043 35 S CA 1.479 59.702 58.200 0.038 0.000 1.038 35 S CB -0.465 62.757 63.200 0.037 0.000 0.872 35 S HN 0.557 nan 8.310 nan 0.000 0.456 36 G N 1.202 110.029 108.800 0.044 0.000 3.033 36 G HA2 -0.192 3.768 3.960 0.000 0.000 0.196 36 G HA3 -0.192 3.768 3.960 0.000 0.000 0.196 36 G C -0.005 174.919 174.900 0.040 0.000 1.078 36 G CA -0.241 44.889 45.100 0.049 0.000 0.805 36 G HN 0.665 nan 8.290 nan 0.000 0.472 37 K N 3.285 123.710 120.400 0.042 0.000 2.489 37 K HA 0.403 4.723 4.320 0.000 0.000 0.278 37 K C 1.148 177.768 176.600 0.033 0.000 1.000 37 K CA -0.073 56.235 56.287 0.035 0.000 1.012 37 K CB 1.038 33.561 32.500 0.038 0.000 0.903 37 K HN 0.694 nan 8.250 nan 0.000 0.485 38 I N 1.067 121.654 120.570 0.029 0.000 2.892 38 I HA 0.012 4.182 4.170 0.000 0.000 0.287 38 I C 0.309 176.456 176.117 0.051 0.000 1.205 38 I CA -0.628 60.699 61.300 0.044 0.000 1.409 38 I CB 0.242 38.263 38.000 0.035 0.000 1.367 38 I HN 0.601 nan 8.210 nan 0.000 0.597 39 V N 2.558 122.515 119.914 0.072 0.000 2.732 39 V HA 0.475 4.595 4.120 0.000 0.000 0.297 39 V C -2.193 173.943 176.094 0.070 0.000 1.060 39 V CA -1.413 60.925 62.300 0.065 0.000 1.038 39 V CB -0.007 31.855 31.823 0.066 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 0.272 40 P C 0.931 178.267 177.300 0.060 0.000 1.248 40 P CA 0.529 63.657 63.100 0.046 0.000 0.799 40 P CB 0.356 32.076 31.700 0.033 0.000 0.997 41 S N -0.121 115.607 115.700 0.047 0.000 2.458 41 S HA -0.064 4.406 4.470 0.000 0.000 0.223 41 S C 1.599 176.227 174.600 0.046 0.000 1.019 41 S CA 0.228 58.459 58.200 0.052 0.000 0.937 41 S CB -0.547 62.671 63.200 0.030 0.000 0.788 41 S HN 0.417 nan 8.310 nan 0.000 0.511 42 R N 1.881 122.401 120.500 0.033 0.000 2.062 42 R HA 0.247 4.587 4.340 0.000 0.000 0.229 42 R C 1.382 177.700 176.300 0.029 0.000 1.128 42 R CA 1.180 57.295 56.100 0.025 0.000 0.960 42 R CB -1.010 29.300 30.300 0.017 0.000 0.855 42 R HN 0.406 nan 8.270 nan 0.000 0.432 43 I N 2.775 123.364 120.570 0.031 0.000 3.426 43 I HA 0.056 4.226 4.170 0.000 0.000 0.295 43 I C -0.111 176.027 176.117 0.035 0.000 1.215 43 I CA 0.349 61.665 61.300 0.027 0.000 1.383 43 I CB -0.603 37.411 38.000 0.022 0.000 1.110 43 I HN 0.467 nan 8.210 nan 0.000 0.540 44 T N -4.066 110.517 114.554 0.048 0.000 3.669 44 T HA 0.140 4.490 4.350 0.000 0.000 0.294 44 T C 1.339 176.088 174.700 0.081 0.000 0.884 44 T CA 0.057 62.197 62.100 0.066 0.000 0.815 44 T CB 0.323 69.265 68.868 0.122 0.000 1.215 44 T HN 0.386 nan 8.240 nan 0.000 0.815 45 G N 1.950 110.786 108.800 0.060 0.000 2.562 45 G HA2 -0.379 3.581 3.960 0.000 0.000 0.241 45 G HA3 -0.379 3.581 3.960 0.000 0.000 0.241 45 G C 0.596 175.533 174.900 0.062 0.000 1.120 45 G CA 1.252 46.382 45.100 0.050 0.000 0.673 45 G HN 1.554 nan 8.290 nan 0.000 0.519 46 T N 2.573 117.200 114.554 0.121 0.000 2.581 46 T HA 0.054 4.404 4.350 0.000 0.000 0.227 46 T C 1.212 175.942 174.700 0.050 0.000 1.023 46 T CA 1.227 63.424 62.100 0.161 0.000 1.158 46 T CB -0.049 68.946 68.868 0.211 0.000 1.013 46 T HN 0.684 nan 8.240 nan 0.000 0.462 47 R N 3.264 123.725 120.500 -0.065 0.000 2.971 47 R HA 0.255 4.595 4.340 0.000 0.000 0.278 47 R C 1.830 178.023 176.300 -0.178 0.000 1.022 47 R CA 0.049 55.961 56.100 -0.312 0.000 1.187 47 R CB -0.167 29.540 30.300 -0.988 0.000 1.126 47 R HN 0.860 nan 8.270 nan 0.000 0.510 48 A N 1.355 124.066 122.820 -0.182 0.000 1.826 48 A HA -0.150 4.170 4.320 0.000 0.000 0.214 48 A C 2.049 179.602 177.584 -0.050 0.000 1.212 48 A CA 1.505 53.490 52.037 -0.086 0.000 0.605 48 A CB -0.474 18.480 19.000 -0.076 0.000 0.861 48 A HN 0.747 nan 8.150 nan 0.000 0.447 49 K N -1.233 119.124 120.400 -0.072 0.000 2.218 49 K HA -0.180 4.140 4.320 0.000 0.000 0.205 49 K C 1.687 178.384 176.600 0.161 0.000 1.046 49 K CA 1.674 57.975 56.287 0.023 0.000 0.933 49 K CB -0.357 32.158 32.500 0.024 0.000 0.728 49 K HN 0.747 nan 8.250 nan 0.000 0.454 50 Y N -0.516 119.755 120.300 -0.048 0.000 2.153 50 Y HA -0.255 4.295 4.550 0.000 0.000 0.289 50 Y C 2.657 178.494 175.900 -0.105 0.000 1.127 50 Y CA 0.560 58.613 58.100 -0.078 0.000 1.131 50 Y CB -0.150 38.264 38.460 -0.076 0.000 0.995 50 Y HN 0.183 nan 8.280 nan 0.000 0.505 51 Q N 1.065 120.921 119.800 0.093 0.000 2.062 51 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 51 Q C 2.110 178.104 176.000 -0.011 0.000 0.996 51 Q CA 1.820 57.628 55.803 0.009 0.000 0.859 51 Q CB -0.207 28.541 28.738 0.017 0.000 0.920 51 Q HN 0.243 nan 8.270 nan 0.000 0.415 52 R N -0.292 120.211 120.500 0.005 0.000 2.103 52 R HA -0.231 4.109 4.340 0.000 0.000 0.234 52 R C 2.388 178.676 176.300 -0.020 0.000 1.132 52 R CA 1.952 58.048 56.100 -0.007 0.000 0.925 52 R CB -0.697 29.605 30.300 0.002 0.000 0.842 52 R HN 0.513 nan 8.270 nan 0.000 0.430 53 Q N 0.827 120.621 119.800 -0.010 0.000 2.096 53 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 53 Q C 2.292 178.254 176.000 -0.062 0.000 0.982 53 Q CA 1.420 57.206 55.803 -0.029 0.000 0.850 53 Q CB -0.118 28.607 28.738 -0.022 0.000 0.901 53 Q HN 0.322 nan 8.270 nan 0.000 0.422 54 L N 0.111 121.280 121.223 -0.091 0.000 2.046 54 L HA -0.189 4.151 4.340 0.000 0.000 0.208 54 L C 2.304 179.111 176.870 -0.104 0.000 1.077 54 L CA 1.579 56.331 54.840 -0.147 0.000 0.747 54 L CB -0.456 41.450 42.059 -0.255 0.000 0.896 54 L HN 0.256 nan 8.230 nan 0.000 0.432 55 A N 0.173 122.947 122.820 -0.078 0.000 1.884 55 A HA -0.323 3.997 4.320 0.000 0.000 0.219 55 A C 2.282 179.811 177.584 -0.090 0.000 1.197 55 A CA 2.298 54.294 52.037 -0.068 0.000 0.637 55 A CB -0.722 18.248 19.000 -0.049 0.000 0.827 55 A HN 0.503 nan 8.150 nan 0.000 0.450 56 R N -0.608 119.840 120.500 -0.086 0.000 2.096 56 R HA -0.159 4.181 4.340 0.000 0.000 0.240 56 R C 2.492 178.719 176.300 -0.121 0.000 1.139 56 R CA 1.522 57.556 56.100 -0.111 0.000 0.952 56 R CB -0.600 29.652 30.300 -0.078 0.000 0.854 56 R HN 0.562 nan 8.270 nan 0.000 0.436 57 A N 1.101 123.883 122.820 -0.062 0.000 1.865 57 A HA -0.197 4.123 4.320 0.000 0.000 0.217 57 A C 2.187 179.752 177.584 -0.031 0.000 1.191 57 A CA 1.638 53.676 52.037 0.003 0.000 0.623 57 A CB -0.662 18.341 19.000 0.005 0.000 0.826 57 A HN 0.243 nan 8.150 nan 0.000 0.444 58 I N -0.750 119.782 120.570 -0.065 0.000 2.286 58 I HA -0.283 3.887 4.170 0.000 0.000 0.248 58 I C 2.510 178.522 176.117 -0.175 0.000 1.115 58 I CA 1.691 62.945 61.300 -0.077 0.000 1.392 58 I CB -0.351 37.616 38.000 -0.056 0.000 1.065 58 I HN 0.336 nan 8.210 nan 0.000 0.418 59 K N 0.690 120.938 120.400 -0.252 0.000 2.001 59 K HA -0.128 4.192 4.320 0.000 0.000 0.208 59 K C 2.310 178.445 176.600 -0.775 0.000 1.048 59 K CA 1.311 57.316 56.287 -0.470 0.000 0.932 59 K CB -0.144 32.107 32.500 -0.415 0.000 0.715 59 K HN 0.176 nan 8.250 nan 0.000 0.437 60 R N 0.541 120.698 120.500 -0.572 0.000 2.081 60 R HA -0.088 4.252 4.340 0.000 0.000 0.235 60 R C 2.324 178.392 176.300 -0.386 0.000 1.131 60 R CA 1.438 57.193 56.100 -0.574 0.000 0.960 60 R CB -0.411 29.585 30.300 -0.507 0.000 0.856 60 R HN 0.207 nan 8.270 nan 0.000 0.436 61 A N 0.805 123.504 122.820 -0.202 0.000 2.019 61 A HA -0.146 4.174 4.320 0.000 0.000 0.219 61 A C 1.967 179.554 177.584 0.005 0.000 1.164 61 A CA 1.179 53.213 52.037 -0.004 0.000 0.644 61 A CB -0.328 18.734 19.000 0.104 0.000 0.805 61 A HN 0.199 nan 8.150 nan 0.000 0.449 62 R N -1.819 118.637 120.500 -0.073 0.000 2.189 62 R HA -0.030 4.310 4.340 0.000 0.000 0.218 62 R C 1.324 177.833 176.300 0.348 0.000 1.074 62 R CA 1.236 57.335 56.100 -0.001 0.000 0.991 62 R CB -0.239 29.869 30.300 -0.320 0.000 0.883 62 R HN 0.809 nan 8.270 nan 0.000 0.457 63 Y N -1.234 119.061 120.300 -0.009 0.000 2.510 63 Y HA 0.019 4.569 4.550 0.000 0.000 0.273 63 Y C 1.090 177.019 175.900 0.048 0.000 1.119 63 Y CA -0.396 57.750 58.100 0.077 0.000 1.286 63 Y CB 0.538 39.009 38.460 0.019 0.000 1.061 63 Y HN -0.033 nan 8.280 nan 0.000 0.542 64 L N -0.557 120.767 121.223 0.169 0.000 2.653 64 L HA 0.127 4.467 4.340 0.000 0.000 0.231 64 L C 1.413 178.353 176.870 0.118 0.000 1.153 64 L CA 0.374 55.279 54.840 0.108 0.000 0.933 64 L CB -0.136 41.962 42.059 0.066 0.000 1.175 64 L HN 0.086 nan 8.230 nan 0.000 0.473 65 S N -0.931 114.859 115.700 0.150 0.000 3.270 65 S HA -0.237 4.233 4.470 0.000 0.000 0.293 65 S C 1.318 175.982 174.600 0.106 0.000 1.278 65 S CA 1.170 59.450 58.200 0.133 0.000 1.038 65 S CB -1.273 61.986 63.200 0.099 0.000 1.218 65 S HN 0.475 nan 8.310 nan 0.000 0.659 66 L N -0.502 120.785 121.223 0.108 0.000 2.478 66 L HA 0.333 4.674 4.340 0.000 0.000 0.223 66 L C 0.896 177.815 176.870 0.081 0.000 1.140 66 L CA 0.714 55.612 54.840 0.096 0.000 0.842 66 L CB -0.086 42.049 42.059 0.128 0.000 0.953 66 L HN 0.355 nan 8.230 nan 0.000 0.452 67 L N -0.453 120.820 121.223 0.085 0.000 2.465 67 L HA 0.466 4.806 4.340 0.000 0.000 0.257 67 L C -2.577 174.350 176.870 0.095 0.000 0.988 67 L CA -1.622 53.258 54.840 0.068 0.000 0.827 67 L CB 3.215 45.297 42.059 0.038 0.000 1.397 67 L HN -0.272 nan 8.230 nan 0.000 0.410 68 P HA 0.168 nan 4.420 nan 0.000 0.282 68 P C -0.346 177.051 177.300 0.162 0.000 1.249 68 P CA -0.276 62.911 63.100 0.145 0.000 0.806 68 P CB 1.164 32.924 31.700 0.100 0.000 0.984 69 Y N 0.750 121.094 120.300 0.073 0.000 2.220 69 Y HA 0.021 4.571 4.550 0.000 0.000 0.291 69 Y C 1.687 177.625 175.900 0.063 0.000 1.129 69 Y CA 1.625 59.773 58.100 0.079 0.000 1.161 69 Y CB 0.212 38.715 38.460 0.073 0.000 0.997 69 Y HN 0.365 nan 8.280 nan 0.000 0.522 70 T N -1.804 112.886 114.554 0.226 0.000 3.047 70 T HA 0.096 4.446 4.350 0.000 0.000 0.340 70 T C -0.144 174.623 174.700 0.112 0.000 1.421 70 T CA -0.762 61.422 62.100 0.140 0.000 1.090 70 T CB 1.089 70.036 68.868 0.132 0.000 1.292 70 T HN 0.026 nan 8.240 nan 0.000 0.480 71 D N 1.725 122.172 120.400 0.078 0.000 2.378 71 D HA -0.037 4.603 4.640 0.000 0.000 0.222 71 D C 1.861 178.198 176.300 0.062 0.000 0.980 71 D CA 0.352 54.387 54.000 0.058 0.000 0.907 71 D CB 0.203 41.027 40.800 0.041 0.000 0.899 71 D HN 0.569 nan 8.370 nan 0.000 0.527 72 R N -0.559 119.991 120.500 0.083 0.000 2.117 72 R HA -0.146 4.194 4.340 0.000 0.000 0.243 72 R C 0.981 177.374 176.300 0.155 0.000 1.143 72 R CA 1.314 57.471 56.100 0.095 0.000 0.968 72 R CB 0.180 30.534 30.300 0.089 0.000 0.863 72 R HN 0.253 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