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 2qbf_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 0.000 176.610 176.600 0.017 0.000 1.382 19 E CA 0.000 56.435 56.400 0.058 0.000 0.976 19 E CB 0.000 29.744 29.700 0.073 0.000 0.812 20 I N -2.264 118.324 120.570 0.030 0.000 5.061 20 I HA 0.441 4.611 4.170 -0.000 0.000 0.336 20 I C 0.171 176.324 176.117 0.060 0.000 1.247 20 I CA -0.530 60.788 61.300 0.030 0.000 1.418 20 I CB 0.940 38.942 38.000 0.004 0.000 1.467 20 I HN -0.099 nan 8.210 nan 0.000 0.510 21 D N 0.694 121.130 120.400 0.061 0.000 2.490 21 D HA 0.235 4.875 4.640 -0.000 0.000 0.232 21 D C -0.127 176.239 176.300 0.109 0.000 1.053 21 D CA -0.527 53.522 54.000 0.081 0.000 0.914 21 D CB 2.438 43.223 40.800 -0.026 0.000 1.431 21 D HN 0.265 nan 8.370 nan 0.000 0.483 22 Y N 1.353 121.645 120.300 -0.013 0.000 2.441 22 Y HA 0.135 4.685 4.550 -0.000 0.000 0.288 22 Y C 2.151 178.045 175.900 -0.011 0.000 1.118 22 Y CA 0.513 58.602 58.100 -0.018 0.000 1.215 22 Y CB -0.281 38.159 38.460 -0.033 0.000 1.118 22 Y HN 0.245 nan 8.280 nan 0.000 0.547 23 K N 0.449 120.435 120.400 -0.691 0.000 2.360 23 K HA -0.185 4.135 4.320 -0.000 0.000 0.201 23 K C 0.508 176.994 176.600 -0.191 0.000 1.046 23 K CA 1.751 57.779 56.287 -0.431 0.000 0.940 23 K CB -0.451 31.740 32.500 -0.515 0.000 0.748 23 K HN 0.264 nan 8.250 nan 0.000 0.465 24 D N 1.678 121.990 120.400 -0.146 0.000 2.934 24 D HA 0.017 4.657 4.640 -0.000 0.000 0.237 24 D C 1.068 177.342 176.300 -0.043 0.000 1.158 24 D CA -0.175 53.778 54.000 -0.078 0.000 0.971 24 D CB -0.261 40.504 40.800 -0.057 0.000 1.123 24 D HN 0.473 nan 8.370 nan 0.000 0.467 25 I N -1.415 119.132 120.570 -0.039 0.000 2.315 25 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 25 I C 2.086 178.184 176.117 -0.031 0.000 1.125 25 I CA 1.220 62.509 61.300 -0.018 0.000 1.392 25 I CB -0.502 37.492 38.000 -0.010 0.000 1.065 25 I HN 0.074 nan 8.210 nan 0.000 0.424 26 A N 1.125 123.919 122.820 -0.042 0.000 1.978 26 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 26 A C 2.326 179.862 177.584 -0.081 0.000 1.170 26 A CA 2.587 54.591 52.037 -0.055 0.000 0.636 26 A CB -1.141 17.828 19.000 -0.052 0.000 0.810 26 A HN 0.589 nan 8.150 nan 0.000 0.448 27 T N 0.062 114.570 114.554 -0.076 0.000 2.901 27 T HA 0.075 4.425 4.350 -0.000 0.000 0.252 27 T C 1.777 176.384 174.700 -0.155 0.000 1.035 27 T CA 1.101 63.131 62.100 -0.117 0.000 1.142 27 T CB -0.320 68.521 68.868 -0.046 0.000 0.869 27 T HN 0.383 nan 8.240 nan 0.000 0.442 28 L N 0.826 122.033 121.223 -0.026 0.000 2.131 28 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 28 L C 2.555 179.415 176.870 -0.016 0.000 1.092 28 L CA 1.226 56.096 54.840 0.050 0.000 0.759 28 L CB -0.651 41.451 42.059 0.071 0.000 0.903 28 L HN 0.179 nan 8.230 nan 0.000 0.435 29 K N 0.719 121.084 120.400 -0.058 0.000 2.211 29 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 29 K C 1.686 178.228 176.600 -0.096 0.000 1.047 29 K CA 1.793 58.047 56.287 -0.056 0.000 0.935 29 K CB -0.271 32.197 32.500 -0.054 0.000 0.728 29 K HN 0.531 nan 8.250 nan 0.000 0.452 30 N N -0.659 117.909 118.700 -0.219 0.000 2.331 30 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 30 N C 0.350 175.707 175.510 -0.256 0.000 1.019 30 N CA 0.607 53.475 53.050 -0.303 0.000 0.881 30 N CB 0.121 38.303 38.487 -0.509 0.000 0.972 30 N HN 0.217 nan 8.380 nan 0.000 0.435 31 Y N 0.803 121.099 120.300 -0.006 0.000 2.801 31 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 31 Y C -0.290 175.607 175.900 -0.005 0.000 1.088 31 Y CA -0.481 57.617 58.100 -0.004 0.000 1.444 31 Y CB 0.013 38.470 38.460 -0.004 0.000 1.251 31 Y HN -0.087 nan 8.280 nan 0.000 0.522 32 I N -0.223 120.405 120.570 0.096 0.000 2.692 32 I HA 0.140 4.310 4.170 -0.000 0.000 0.293 32 I C 0.330 176.469 176.117 0.036 0.000 1.200 32 I CA -0.939 60.397 61.300 0.059 0.000 1.036 32 I CB 2.403 40.426 38.000 0.037 0.000 1.258 32 I HN 0.056 nan 8.210 nan 0.000 0.421 33 T N 0.922 115.497 114.554 0.035 0.000 2.681 33 T HA 0.141 4.491 4.350 -0.000 0.000 0.333 33 T C 0.827 175.538 174.700 0.018 0.000 1.049 33 T CA 0.216 62.331 62.100 0.026 0.000 1.002 33 T CB 0.639 69.523 68.868 0.027 0.000 1.161 33 T HN 0.613 nan 8.240 nan 0.000 0.519 34 E N -0.212 119.997 120.200 0.015 0.000 2.371 34 E HA 0.098 4.448 4.350 -0.000 0.000 0.194 34 E C 2.366 178.975 176.600 0.015 0.000 1.012 34 E CA 0.662 57.069 56.400 0.011 0.000 0.860 34 E CB -0.144 29.561 29.700 0.008 0.000 0.811 34 E HN 0.568 nan 8.360 nan 0.000 0.502 35 S N -0.958 114.755 115.700 0.021 0.000 2.436 35 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 35 S C 1.682 176.304 174.600 0.036 0.000 1.014 35 S CA 0.828 59.044 58.200 0.027 0.000 0.950 35 S CB 0.296 63.513 63.200 0.029 0.000 0.784 35 S HN 0.500 nan 8.310 nan 0.000 0.504 36 G N 1.570 110.389 108.800 0.033 0.000 2.428 36 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.199 36 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.199 36 G C 0.045 174.962 174.900 0.029 0.000 1.005 36 G CA -0.215 44.907 45.100 0.036 0.000 0.671 36 G HN 0.584 nan 8.290 nan 0.000 0.485 37 K N 2.751 123.171 120.400 0.034 0.000 2.326 37 K HA 0.555 4.875 4.320 -0.000 0.000 0.275 37 K C 1.112 177.729 176.600 0.029 0.000 1.018 37 K CA -0.375 55.929 56.287 0.030 0.000 0.962 37 K CB 1.334 33.855 32.500 0.035 0.000 0.953 37 K HN 0.624 nan 8.250 nan 0.000 0.475 38 I N 0.777 121.362 120.570 0.024 0.000 2.752 38 I HA -0.008 4.162 4.170 -0.000 0.000 0.287 38 I C 0.299 176.441 176.117 0.042 0.000 1.188 38 I CA -0.616 60.707 61.300 0.038 0.000 1.427 38 I CB 0.233 38.247 38.000 0.024 0.000 1.365 38 I HN 0.554 nan 8.210 nan 0.000 0.585 39 V N 3.852 123.805 119.914 0.065 0.000 2.715 39 V HA 0.357 4.477 4.120 -0.000 0.000 0.299 39 V C -2.113 174.004 176.094 0.039 0.000 1.054 39 V CA -1.365 60.971 62.300 0.060 0.000 1.077 39 V CB -0.329 31.548 31.823 0.090 0.000 0.972 39 V HN 0.732 nan 8.190 nan 0.000 0.484 40 P HA 0.093 nan 4.420 nan 0.000 0.271 40 P C 0.962 178.265 177.300 0.005 0.000 1.233 40 P CA 0.537 63.645 63.100 0.013 0.000 0.795 40 P CB 0.427 32.136 31.700 0.014 0.000 0.936 41 S N 1.066 116.761 115.700 -0.008 0.000 2.425 41 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 41 S C 1.641 176.238 174.600 -0.004 0.000 1.024 41 S CA 0.272 58.461 58.200 -0.019 0.000 0.951 41 S CB -0.596 62.587 63.200 -0.029 0.000 0.796 41 S HN 0.481 nan 8.310 nan 0.000 0.498 42 R N 1.533 122.033 120.500 0.001 0.000 2.092 42 R HA 0.078 4.418 4.340 -0.000 0.000 0.231 42 R C 2.099 178.408 176.300 0.015 0.000 1.119 42 R CA 1.448 57.552 56.100 0.006 0.000 0.970 42 R CB -0.897 29.406 30.300 0.005 0.000 0.864 42 R HN 0.443 nan 8.270 nan 0.000 0.440 43 I N 2.359 122.941 120.570 0.021 0.000 2.163 43 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 43 I C 2.490 178.633 176.117 0.043 0.000 1.081 43 I CA 1.973 63.291 61.300 0.030 0.000 1.353 43 I CB -0.696 37.324 38.000 0.033 0.000 1.054 43 I HN 0.340 nan 8.210 nan 0.000 0.407 44 T N -1.308 113.279 114.554 0.055 0.000 2.867 44 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 44 T C 1.763 176.502 174.700 0.066 0.000 1.057 44 T CA 1.084 63.236 62.100 0.086 0.000 1.136 44 T CB -0.387 68.545 68.868 0.106 0.000 0.874 44 T HN 0.608 nan 8.240 nan 0.000 0.466 45 G N 0.791 109.613 108.800 0.037 0.000 2.268 45 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.240 45 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.240 45 G C 0.448 175.368 174.900 0.032 0.000 1.010 45 G CA 0.561 45.681 45.100 0.033 0.000 0.618 45 G HN 1.019 nan 8.290 nan 0.000 0.516 46 T N 1.633 116.205 114.554 0.030 0.000 2.934 46 T HA 0.310 4.660 4.350 -0.000 0.000 0.321 46 T C 1.162 175.883 174.700 0.036 0.000 1.080 46 T CA 0.759 62.883 62.100 0.039 0.000 1.132 46 T CB 0.157 68.986 68.868 -0.065 0.000 1.039 46 T HN 0.572 nan 8.240 nan 0.000 0.543 47 R N 2.666 123.219 120.500 0.088 0.000 2.811 47 R HA 0.302 4.642 4.340 -0.000 0.000 0.265 47 R C 1.764 178.015 176.300 -0.082 0.000 1.026 47 R CA 0.059 56.130 56.100 -0.048 0.000 1.142 47 R CB 0.015 30.167 30.300 -0.246 0.000 1.027 47 R HN 0.842 nan 8.270 nan 0.000 0.465 48 A N 2.250 125.000 122.820 -0.117 0.000 1.855 48 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 48 A C 2.038 179.552 177.584 -0.116 0.000 1.191 48 A CA 1.667 53.647 52.037 -0.095 0.000 0.613 48 A CB -0.489 18.461 19.000 -0.084 0.000 0.829 48 A HN 0.842 nan 8.150 nan 0.000 0.442 49 K N -1.142 119.137 120.400 -0.202 0.000 2.107 49 K HA -0.246 4.074 4.320 -0.000 0.000 0.211 49 K C 1.845 178.385 176.600 -0.099 0.000 1.049 49 K CA 2.241 58.404 56.287 -0.206 0.000 0.927 49 K CB -0.426 31.862 32.500 -0.354 0.000 0.714 49 K HN 0.702 nan 8.250 nan 0.000 0.452 50 Y N 0.094 120.358 120.300 -0.061 0.000 2.220 50 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 50 Y C 2.823 178.654 175.900 -0.116 0.000 1.129 50 Y CA 0.728 58.779 58.100 -0.081 0.000 1.161 50 Y CB -0.152 38.254 38.460 -0.091 0.000 0.997 50 Y HN 0.279 nan 8.280 nan 0.000 0.522 51 Q N 1.264 121.078 119.800 0.024 0.000 2.077 51 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 51 Q C 2.048 178.022 176.000 -0.043 0.000 0.989 51 Q CA 1.823 57.591 55.803 -0.059 0.000 0.853 51 Q CB -0.170 28.529 28.738 -0.064 0.000 0.907 51 Q HN 0.280 nan 8.270 nan 0.000 0.418 52 R N -0.253 120.231 120.500 -0.027 0.000 2.083 52 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 52 R C 2.449 178.739 176.300 -0.016 0.000 1.137 52 R CA 1.739 57.824 56.100 -0.025 0.000 0.951 52 R CB -0.449 29.835 30.300 -0.025 0.000 0.851 52 R HN 0.519 nan 8.270 nan 0.000 0.434 53 Q N 0.792 120.596 119.800 0.008 0.000 2.170 53 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 53 Q C 2.116 178.118 176.000 0.004 0.000 0.976 53 Q CA 1.200 57.014 55.803 0.019 0.000 0.858 53 Q CB 0.016 28.792 28.738 0.062 0.000 0.907 53 Q HN 0.206 nan 8.270 nan 0.000 0.433 54 L N 0.309 121.524 121.223 -0.014 0.000 2.023 54 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 54 L C 2.230 179.085 176.870 -0.024 0.000 1.073 54 L CA 2.110 56.934 54.840 -0.026 0.000 0.745 54 L CB -0.902 41.090 42.059 -0.111 0.000 0.900 54 L HN 0.183 nan 8.230 nan 0.000 0.435 55 A N -0.063 122.733 122.820 -0.040 0.000 1.903 55 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 55 A C 2.443 179.986 177.584 -0.069 0.000 1.191 55 A CA 2.349 54.358 52.037 -0.046 0.000 0.638 55 A CB -0.719 18.255 19.000 -0.043 0.000 0.823 55 A HN 0.542 nan 8.150 nan 0.000 0.451 56 R N -0.812 119.648 120.500 -0.067 0.000 2.091 56 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 56 R C 2.523 178.750 176.300 -0.121 0.000 1.136 56 R CA 1.324 57.364 56.100 -0.100 0.000 0.959 56 R CB -0.487 29.768 30.300 -0.074 0.000 0.856 56 R HN 0.547 nan 8.270 nan 0.000 0.437 57 A N 1.090 123.879 122.820 -0.052 0.000 1.877 57 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 57 A C 2.150 179.727 177.584 -0.012 0.000 1.186 57 A CA 1.278 53.319 52.037 0.006 0.000 0.620 57 A CB -0.511 18.540 19.000 0.085 0.000 0.822 57 A HN 0.192 nan 8.150 nan 0.000 0.443 58 I N -0.482 120.071 120.570 -0.029 0.000 2.179 58 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 58 I C 2.497 178.525 176.117 -0.149 0.000 1.088 58 I CA 1.756 63.029 61.300 -0.045 0.000 1.357 58 I CB -0.427 37.558 38.000 -0.025 0.000 1.051 58 I HN 0.304 nan 8.210 nan 0.000 0.409 59 K N 1.116 121.380 120.400 -0.228 0.000 1.991 59 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 59 K C 2.150 178.293 176.600 -0.761 0.000 1.049 59 K CA 2.102 58.129 56.287 -0.434 0.000 0.932 59 K CB -0.347 31.913 32.500 -0.399 0.000 0.717 59 K HN 0.419 nan 8.250 nan 0.000 0.441 60 R N 0.655 120.786 120.500 -0.615 0.000 2.189 60 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 60 R C 2.140 178.282 176.300 -0.264 0.000 1.092 60 R CA 1.198 56.951 56.100 -0.579 0.000 0.989 60 R CB -0.398 29.607 30.300 -0.493 0.000 0.876 60 R HN 0.101 nan 8.270 nan 0.000 0.457 61 A N 1.956 124.698 122.820 -0.130 0.000 1.930 61 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 61 A C 2.114 179.734 177.584 0.060 0.000 1.175 61 A CA 1.097 53.175 52.037 0.070 0.000 0.627 61 A CB -0.289 18.768 19.000 0.095 0.000 0.815 61 A HN 0.365 nan 8.150 nan 0.000 0.443 62 R N -1.345 119.142 120.500 -0.021 0.000 2.092 62 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 62 R C 1.890 178.379 176.300 0.314 0.000 1.119 62 R CA 1.600 57.710 56.100 0.017 0.000 0.970 62 R CB -0.541 29.553 30.300 -0.342 0.000 0.864 62 R HN 0.742 nan 8.270 nan 0.000 0.440 63 Y N -0.157 120.160 120.300 0.029 0.000 2.352 63 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 63 Y C 1.225 177.188 175.900 0.105 0.000 1.136 63 Y CA -0.169 58.006 58.100 0.125 0.000 1.227 63 Y CB 0.191 38.691 38.460 0.066 0.000 0.991 63 Y HN -0.012 nan 8.280 nan 0.000 0.545 64 L N -0.516 120.857 121.223 0.250 0.000 2.653 64 L HA 0.100 4.440 4.340 -0.000 0.000 0.232 64 L C 1.243 178.208 176.870 0.158 0.000 1.169 64 L CA 0.304 55.252 54.840 0.180 0.000 0.951 64 L CB -0.404 41.764 42.059 0.181 0.000 1.181 64 L HN 0.032 nan 8.230 nan 0.000 0.460 65 S N -0.712 115.097 115.700 0.182 0.000 3.473 65 S HA -0.211 4.259 4.470 -0.000 0.000 0.339 65 S C 1.203 175.875 174.600 0.119 0.000 1.148 65 S CA 0.784 59.078 58.200 0.158 0.000 0.969 65 S CB -1.132 62.143 63.200 0.126 0.000 0.936 65 S HN 0.469 nan 8.310 nan 0.000 0.530 66 L N -0.585 120.708 121.223 0.116 0.000 2.567 66 L HA 0.402 4.742 4.340 -0.000 0.000 0.225 66 L C 0.752 177.662 176.870 0.067 0.000 1.119 66 L CA 0.531 55.422 54.840 0.085 0.000 0.871 66 L CB 0.065 42.181 42.059 0.096 0.000 1.036 66 L HN 0.360 nan 8.230 nan 0.000 0.459 67 L N -0.842 120.425 121.223 0.074 0.000 2.568 67 L HA 0.472 4.812 4.340 -0.000 0.000 0.257 67 L C -2.598 174.316 176.870 0.074 0.000 1.024 67 L CA -1.614 53.256 54.840 0.051 0.000 0.854 67 L CB 2.883 44.953 42.059 0.019 0.000 1.460 67 L HN -0.260 nan 8.230 nan 0.000 0.409 68 P HA 0.209 nan 4.420 nan 0.000 0.279 68 P C -0.554 176.814 177.300 0.114 0.000 1.252 68 P CA -0.235 62.939 63.100 0.124 0.000 0.811 68 P CB 1.365 33.117 31.700 0.088 0.000 1.035 69 Y N 0.141 120.488 120.300 0.079 0.000 2.262 69 Y HA 0.009 4.559 4.550 0.000 0.000 0.295 69 Y C 1.987 177.925 175.900 0.063 0.000 1.121 69 Y CA 1.844 59.995 58.100 0.084 0.000 1.144 69 Y CB 0.030 38.539 38.460 0.082 0.000 1.043 69 Y HN 0.473 nan 8.280 nan 0.000 0.528 70 T N -4.783 109.905 114.554 0.223 0.000 2.564 70 T HA 0.216 4.566 4.350 -0.000 0.000 0.265 70 T C 0.463 175.211 174.700 0.080 0.000 0.908 70 T CA -0.374 61.802 62.100 0.127 0.000 1.166 70 T CB 0.957 69.896 68.868 0.118 0.000 1.497 70 T HN -0.137 nan 8.240 nan 0.000 0.484 71 D N -0.031 120.396 120.400 0.044 0.000 2.201 71 D HA 0.113 4.753 4.640 -0.000 0.000 0.209 71 D C 2.271 178.544 176.300 -0.045 0.000 0.961 71 D CA 0.529 54.532 54.000 0.005 0.000 0.861 71 D CB 0.157 40.958 40.800 0.001 0.000 0.997 71 D HN 0.403 nan 8.370 nan 0.000 0.486 72 R N -0.265 120.211 120.500 -0.040 0.000 2.082 72 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 72 R C 0.996 177.055 176.300 -0.401 0.000 1.136 72 R CA 1.210 57.228 56.100 -0.137 0.000 0.935 72 R CB -0.009 30.311 30.300 0.033 0.000 0.842 72 R HN 0.310 nan 8.270 nan 0.000 0.430 73 H N 0.000 119.093 119.070 0.038 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.072 56.048 0.040 0.000 1.023 73 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496