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 2qbj_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 0.000 176.486 176.600 -0.190 0.000 1.382 19 E CA 0.000 56.267 56.400 -0.222 0.000 0.976 19 E CB 0.000 29.562 29.700 -0.231 0.000 0.812 20 I N -0.758 119.729 120.570 -0.137 0.000 4.225 20 I HA 0.485 4.655 4.170 -0.000 0.000 0.327 20 I C -0.197 175.877 176.117 -0.071 0.000 1.422 20 I CA -0.490 60.743 61.300 -0.111 0.000 1.150 20 I CB 0.928 38.854 38.000 -0.124 0.000 1.192 20 I HN -0.105 nan 8.210 nan 0.000 0.440 21 D N 0.770 121.128 120.400 -0.070 0.000 2.623 21 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 21 D C -0.361 175.906 176.300 -0.055 0.000 1.241 21 D CA -0.459 53.493 54.000 -0.081 0.000 0.788 21 D CB 1.635 42.332 40.800 -0.172 0.000 1.413 21 D HN 0.100 nan 8.370 nan 0.000 0.429 22 Y N 1.865 122.133 120.300 -0.054 0.000 2.347 22 Y HA 0.116 4.666 4.550 -0.000 0.000 0.294 22 Y C 2.324 178.204 175.900 -0.033 0.000 1.117 22 Y CA 1.106 59.174 58.100 -0.053 0.000 1.184 22 Y CB -0.449 37.971 38.460 -0.067 0.000 1.047 22 Y HN 0.324 nan 8.280 nan 0.000 0.546 23 K N 0.608 120.630 120.400 -0.631 0.000 2.218 23 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 23 K C 0.704 177.220 176.600 -0.142 0.000 1.046 23 K CA 1.980 58.066 56.287 -0.335 0.000 0.933 23 K CB -0.628 31.610 32.500 -0.436 0.000 0.728 23 K HN 0.246 nan 8.250 nan 0.000 0.454 24 D N 1.702 122.021 120.400 -0.135 0.000 2.826 24 D HA -0.032 4.608 4.640 -0.000 0.000 0.229 24 D C 1.087 177.380 176.300 -0.011 0.000 1.091 24 D CA -0.010 53.953 54.000 -0.062 0.000 1.061 24 D CB -0.360 40.406 40.800 -0.056 0.000 1.155 24 D HN 0.527 nan 8.370 nan 0.000 0.450 25 I N -1.604 118.965 120.570 -0.002 0.000 2.315 25 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 25 I C 1.981 178.113 176.117 0.025 0.000 1.125 25 I CA 1.035 62.349 61.300 0.024 0.000 1.392 25 I CB -0.412 37.604 38.000 0.026 0.000 1.065 25 I HN 0.091 nan 8.210 nan 0.000 0.424 26 A N 1.896 124.724 122.820 0.014 0.000 1.845 26 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 26 A C 2.397 179.995 177.584 0.024 0.000 1.195 26 A CA 2.645 54.688 52.037 0.011 0.000 0.616 26 A CB -1.352 17.648 19.000 0.001 0.000 0.832 26 A HN 0.507 nan 8.150 nan 0.000 0.443 27 T N 1.067 115.649 114.554 0.046 0.000 2.652 27 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 27 T C 1.843 176.662 174.700 0.199 0.000 1.039 27 T CA 1.635 63.799 62.100 0.106 0.000 1.153 27 T CB -0.613 68.336 68.868 0.134 0.000 0.863 27 T HN 0.373 nan 8.240 nan 0.000 0.428 28 L N 0.644 121.986 121.223 0.198 0.000 2.081 28 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 28 L C 2.511 179.489 176.870 0.180 0.000 1.080 28 L CA 1.477 56.470 54.840 0.256 0.000 0.754 28 L CB -0.744 41.385 42.059 0.116 0.000 0.893 28 L HN 0.255 nan 8.230 nan 0.000 0.433 29 K N 0.263 120.709 120.400 0.075 0.000 2.442 29 K HA -0.158 4.162 4.320 -0.000 0.000 0.199 29 K C 1.457 178.038 176.600 -0.032 0.000 1.044 29 K CA 1.149 57.450 56.287 0.024 0.000 0.941 29 K CB -0.234 32.271 32.500 0.009 0.000 0.759 29 K HN 0.385 nan 8.250 nan 0.000 0.472 30 N N -0.645 117.990 118.700 -0.108 0.000 2.395 30 N HA -0.044 4.696 4.740 -0.000 0.000 0.175 30 N C 0.157 175.407 175.510 -0.435 0.000 1.029 30 N CA 0.741 53.592 53.050 -0.331 0.000 0.897 30 N CB 0.273 38.429 38.487 -0.553 0.000 0.991 30 N HN 0.199 nan 8.380 nan 0.000 0.441 31 Y N 0.165 120.465 120.300 0.001 0.000 2.708 31 Y HA 0.474 5.024 4.550 -0.000 0.000 0.287 31 Y C -0.200 175.701 175.900 0.002 0.000 1.145 31 Y CA -0.295 57.807 58.100 0.004 0.000 1.249 31 Y CB 0.073 38.536 38.460 0.004 0.000 1.152 31 Y HN -0.144 nan 8.280 nan 0.000 0.532 32 I N -0.319 120.297 120.570 0.077 0.000 2.722 32 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 32 I C 0.211 176.343 176.117 0.025 0.000 1.161 32 I CA -1.080 60.253 61.300 0.056 0.000 1.032 32 I CB 2.523 40.554 38.000 0.052 0.000 1.244 32 I HN 0.032 nan 8.210 nan 0.000 0.421 33 T N 0.486 115.057 114.554 0.027 0.000 2.814 33 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 33 T C 0.796 175.508 174.700 0.019 0.000 0.998 33 T CA -0.119 61.992 62.100 0.018 0.000 0.935 33 T CB 1.093 69.975 68.868 0.022 0.000 1.167 33 T HN 0.592 nan 8.240 nan 0.000 0.545 34 E N 0.334 120.544 120.200 0.016 0.000 2.216 34 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 34 E C 2.370 178.987 176.600 0.027 0.000 0.988 34 E CA 1.129 57.540 56.400 0.018 0.000 0.834 34 E CB -0.576 29.131 29.700 0.013 0.000 0.772 34 E HN 0.640 nan 8.360 nan 0.000 0.479 35 S N -0.519 115.199 115.700 0.030 0.000 2.419 35 S HA 0.024 4.494 4.470 -0.000 0.000 0.233 35 S C 1.805 176.436 174.600 0.051 0.000 1.016 35 S CA 1.022 59.245 58.200 0.038 0.000 0.974 35 S CB -0.200 63.022 63.200 0.036 0.000 0.786 35 S HN 0.528 nan 8.310 nan 0.000 0.492 36 G N 1.622 110.451 108.800 0.049 0.000 2.491 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.203 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.203 36 G C 0.085 175.014 174.900 0.049 0.000 1.052 36 G CA -0.231 44.904 45.100 0.059 0.000 0.675 36 G HN 0.683 nan 8.290 nan 0.000 0.504 37 K N 3.298 123.728 120.400 0.051 0.000 2.436 37 K HA 0.473 4.793 4.320 -0.000 0.000 0.275 37 K C 1.317 177.939 176.600 0.037 0.000 0.999 37 K CA -0.140 56.173 56.287 0.043 0.000 0.980 37 K CB 1.158 33.685 32.500 0.045 0.000 0.919 37 K HN 0.739 nan 8.250 nan 0.000 0.484 38 I N 0.487 121.077 120.570 0.033 0.000 3.246 38 I HA 0.030 4.200 4.170 -0.000 0.000 0.280 38 I C 0.249 176.397 176.117 0.053 0.000 1.239 38 I CA -0.687 60.641 61.300 0.046 0.000 1.336 38 I CB 0.190 38.212 38.000 0.038 0.000 1.383 38 I HN 0.602 nan 8.210 nan 0.000 0.617 39 V N 0.586 120.546 119.914 0.075 0.000 2.567 39 V HA 0.537 4.657 4.120 -0.000 0.000 0.289 39 V C -2.288 173.849 176.094 0.071 0.000 1.049 39 V CA -1.563 60.779 62.300 0.070 0.000 0.969 39 V CB 0.290 32.160 31.823 0.078 0.000 0.995 39 V HN 0.773 nan 8.190 nan 0.000 0.471 40 P HA 0.113 nan 4.420 nan 0.000 0.276 40 P C 0.963 178.296 177.300 0.056 0.000 1.264 40 P CA 0.560 63.687 63.100 0.045 0.000 0.815 40 P CB 0.336 32.056 31.700 0.033 0.000 1.121 41 S N -0.800 114.925 115.700 0.042 0.000 2.456 41 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 41 S C 1.650 176.274 174.600 0.040 0.000 1.035 41 S CA 0.117 58.344 58.200 0.044 0.000 0.940 41 S CB -0.586 62.629 63.200 0.025 0.000 0.799 41 S HN 0.384 nan 8.310 nan 0.000 0.508 42 R N 1.982 122.500 120.500 0.029 0.000 2.066 42 R HA 0.199 4.539 4.340 -0.000 0.000 0.232 42 R C 1.290 177.607 176.300 0.028 0.000 1.131 42 R CA 1.300 57.414 56.100 0.023 0.000 0.955 42 R CB -1.032 29.278 30.300 0.016 0.000 0.851 42 R HN 0.402 nan 8.270 nan 0.000 0.432 43 I N 2.695 123.283 120.570 0.030 0.000 3.539 43 I HA 0.073 4.243 4.170 -0.000 0.000 0.297 43 I C -0.037 176.102 176.117 0.038 0.000 1.284 43 I CA 0.267 61.583 61.300 0.028 0.000 1.355 43 I CB -0.529 37.485 38.000 0.024 0.000 1.144 43 I HN 0.471 nan 8.210 nan 0.000 0.495 44 T N -4.281 110.302 114.554 0.049 0.000 3.415 44 T HA 0.115 4.465 4.350 -0.000 0.000 0.275 44 T C 1.427 176.174 174.700 0.078 0.000 0.864 44 T CA 0.129 62.273 62.100 0.072 0.000 0.796 44 T CB 0.289 69.237 68.868 0.132 0.000 1.240 44 T HN 0.354 nan 8.240 nan 0.000 0.789 45 G N 1.785 110.619 108.800 0.057 0.000 2.382 45 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.259 45 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.259 45 G C 0.516 175.449 174.900 0.054 0.000 1.009 45 G CA 1.273 46.400 45.100 0.044 0.000 0.625 45 G HN 1.421 nan 8.290 nan 0.000 0.541 46 T N 1.900 116.515 114.554 0.102 0.000 2.781 46 T HA 0.177 4.527 4.350 -0.000 0.000 0.270 46 T C 1.219 175.942 174.700 0.039 0.000 1.022 46 T CA 0.824 63.003 62.100 0.132 0.000 1.144 46 T CB 0.025 69.001 68.868 0.181 0.000 1.039 46 T HN 0.610 nan 8.240 nan 0.000 0.494 47 R N 3.256 123.727 120.500 -0.049 0.000 2.873 47 R HA 0.239 4.579 4.340 -0.000 0.000 0.267 47 R C 1.785 177.993 176.300 -0.153 0.000 1.009 47 R CA 0.050 55.997 56.100 -0.255 0.000 1.152 47 R CB -0.054 29.759 30.300 -0.811 0.000 1.047 47 R HN 0.861 nan 8.270 nan 0.000 0.470 48 A N 2.065 124.792 122.820 -0.155 0.000 1.824 48 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 48 A C 2.065 179.622 177.584 -0.046 0.000 1.209 48 A CA 1.802 53.793 52.037 -0.076 0.000 0.614 48 A CB -0.567 18.391 19.000 -0.070 0.000 0.852 48 A HN 0.810 nan 8.150 nan 0.000 0.447 49 K N -1.190 119.169 120.400 -0.069 0.000 2.144 49 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 49 K C 1.786 178.485 176.600 0.166 0.000 1.047 49 K CA 2.163 58.465 56.287 0.026 0.000 0.927 49 K CB -0.452 32.062 32.500 0.024 0.000 0.716 49 K HN 0.740 nan 8.250 nan 0.000 0.454 50 Y N -0.438 119.832 120.300 -0.051 0.000 2.109 50 Y HA -0.270 4.280 4.550 -0.000 0.000 0.285 50 Y C 2.749 178.582 175.900 -0.112 0.000 1.131 50 Y CA 0.683 58.734 58.100 -0.082 0.000 1.121 50 Y CB -0.325 38.089 38.460 -0.078 0.000 0.987 50 Y HN 0.219 nan 8.280 nan 0.000 0.495 51 Q N 1.081 120.933 119.800 0.086 0.000 2.096 51 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 51 Q C 2.070 178.059 176.000 -0.018 0.000 0.993 51 Q CA 1.827 57.629 55.803 -0.001 0.000 0.862 51 Q CB -0.213 28.533 28.738 0.013 0.000 0.915 51 Q HN 0.258 nan 8.270 nan 0.000 0.416 52 R N -0.396 120.105 120.500 0.003 0.000 2.088 52 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 52 R C 2.407 178.695 176.300 -0.021 0.000 1.136 52 R CA 1.875 57.971 56.100 -0.007 0.000 0.926 52 R CB -0.605 29.696 30.300 0.002 0.000 0.837 52 R HN 0.499 nan 8.270 nan 0.000 0.429 53 Q N 0.826 120.620 119.800 -0.011 0.000 2.135 53 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 53 Q C 2.273 178.232 176.000 -0.068 0.000 0.981 53 Q CA 1.206 56.991 55.803 -0.031 0.000 0.856 53 Q CB -0.066 28.659 28.738 -0.022 0.000 0.902 53 Q HN 0.314 nan 8.270 nan 0.000 0.425 54 L N 0.033 121.195 121.223 -0.102 0.000 1.994 54 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 54 L C 2.329 179.128 176.870 -0.119 0.000 1.071 54 L CA 1.620 56.357 54.840 -0.172 0.000 0.745 54 L CB -0.494 41.380 42.059 -0.308 0.000 0.892 54 L HN 0.258 nan 8.230 nan 0.000 0.431 55 A N -0.032 122.736 122.820 -0.087 0.000 1.884 55 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 55 A C 2.283 179.817 177.584 -0.082 0.000 1.197 55 A CA 2.316 54.314 52.037 -0.065 0.000 0.637 55 A CB -0.799 18.175 19.000 -0.044 0.000 0.827 55 A HN 0.495 nan 8.150 nan 0.000 0.450 56 R N -0.844 119.609 120.500 -0.079 0.000 2.133 56 R HA -0.229 4.111 4.340 -0.000 0.000 0.245 56 R C 2.515 178.745 176.300 -0.116 0.000 1.137 56 R CA 1.751 57.793 56.100 -0.098 0.000 0.947 56 R CB -0.638 29.620 30.300 -0.070 0.000 0.865 56 R HN 0.565 nan 8.270 nan 0.000 0.437 57 A N 0.957 123.737 122.820 -0.066 0.000 1.892 57 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 57 A C 2.174 179.730 177.584 -0.047 0.000 1.188 57 A CA 1.809 53.839 52.037 -0.010 0.000 0.631 57 A CB -0.716 18.292 19.000 0.013 0.000 0.822 57 A HN 0.295 nan 8.150 nan 0.000 0.447 58 I N -0.603 119.923 120.570 -0.073 0.000 2.127 58 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 58 I C 2.552 178.553 176.117 -0.194 0.000 1.075 58 I CA 2.012 63.259 61.300 -0.087 0.000 1.334 58 I CB -0.405 37.557 38.000 -0.064 0.000 1.040 58 I HN 0.315 nan 8.210 nan 0.000 0.405 59 K N 0.675 120.912 120.400 -0.271 0.000 2.009 59 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 59 K C 2.262 178.350 176.600 -0.852 0.000 1.049 59 K CA 1.602 57.585 56.287 -0.506 0.000 0.929 59 K CB -0.258 31.983 32.500 -0.433 0.000 0.714 59 K HN 0.264 nan 8.250 nan 0.000 0.440 60 R N 0.600 120.726 120.500 -0.624 0.000 2.094 60 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 60 R C 2.440 178.491 176.300 -0.416 0.000 1.137 60 R CA 1.639 57.378 56.100 -0.602 0.000 0.943 60 R CB -0.638 29.370 30.300 -0.487 0.000 0.850 60 R HN 0.233 nan 8.270 nan 0.000 0.433 61 A N 1.189 123.872 122.820 -0.228 0.000 1.978 61 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 61 A C 2.010 179.578 177.584 -0.027 0.000 1.170 61 A CA 1.280 53.294 52.037 -0.039 0.000 0.636 61 A CB -0.414 18.626 19.000 0.068 0.000 0.810 61 A HN 0.234 nan 8.150 nan 0.000 0.448 62 R N -1.756 118.668 120.500 -0.125 0.000 2.285 62 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 62 R C 1.018 177.520 176.300 0.337 0.000 1.068 62 R CA 1.257 57.321 56.100 -0.061 0.000 1.004 62 R CB -0.259 29.802 30.300 -0.398 0.000 0.873 62 R HN 0.829 nan 8.270 nan 0.000 0.467 63 Y N -1.613 118.664 120.300 -0.038 0.000 2.458 63 Y HA 0.084 4.634 4.550 0.000 0.000 0.254 63 Y C 0.944 176.862 175.900 0.030 0.000 1.120 63 Y CA -0.524 57.603 58.100 0.046 0.000 1.282 63 Y CB 0.678 39.141 38.460 0.005 0.000 1.109 63 Y HN -0.042 nan 8.280 nan 0.000 0.526 64 L N -0.465 120.853 121.223 0.158 0.000 2.700 64 L HA 0.168 4.508 4.340 -0.000 0.000 0.234 64 L C 1.313 178.250 176.870 0.111 0.000 1.156 64 L CA 0.236 55.138 54.840 0.102 0.000 0.946 64 L CB 0.070 42.166 42.059 0.062 0.000 1.216 64 L HN 0.103 nan 8.230 nan 0.000 0.493 65 S N -0.707 115.076 115.700 0.138 0.000 3.380 65 S HA -0.216 4.254 4.470 -0.000 0.000 0.300 65 S C 1.100 175.761 174.600 0.101 0.000 1.255 65 S CA 1.034 59.310 58.200 0.127 0.000 0.963 65 S CB -1.353 61.908 63.200 0.102 0.000 1.106 65 S HN 0.451 nan 8.310 nan 0.000 0.629 66 L N -0.178 121.104 121.223 0.098 0.000 2.591 66 L HA 0.430 4.770 4.340 -0.000 0.000 0.228 66 L C 0.617 177.529 176.870 0.071 0.000 1.133 66 L CA 0.493 55.385 54.840 0.086 0.000 0.880 66 L CB 0.045 42.171 42.059 0.110 0.000 1.033 66 L HN 0.377 nan 8.230 nan 0.000 0.450 67 L N -0.002 121.264 121.223 0.071 0.000 2.591 67 L HA 0.401 4.741 4.340 -0.000 0.000 0.257 67 L C -2.682 174.234 176.870 0.076 0.000 0.935 67 L CA -1.417 53.455 54.840 0.053 0.000 0.873 67 L CB 3.175 45.245 42.059 0.019 0.000 1.397 67 L HN -0.253 nan 8.230 nan 0.000 0.414 68 P HA 0.209 nan 4.420 nan 0.000 0.279 68 P C -0.356 177.039 177.300 0.159 0.000 1.252 68 P CA -0.304 62.895 63.100 0.165 0.000 0.811 68 P CB 1.224 33.002 31.700 0.132 0.000 1.035 69 Y N -0.163 120.187 120.300 0.083 0.000 2.243 69 Y HA 0.070 4.620 4.550 0.000 0.000 0.293 69 Y C 1.783 177.722 175.900 0.065 0.000 1.124 69 Y CA 1.389 59.538 58.100 0.082 0.000 1.159 69 Y CB 0.053 38.557 38.460 0.075 0.000 1.008 69 Y HN 0.351 nan 8.280 nan 0.000 0.527 70 T N -1.889 112.807 114.554 0.237 0.000 2.885 70 T HA 0.128 4.478 4.350 -0.000 0.000 0.322 70 T C 0.009 174.781 174.700 0.120 0.000 1.387 70 T CA -0.722 61.464 62.100 0.144 0.000 1.041 70 T CB 1.341 70.287 68.868 0.129 0.000 1.287 70 T HN 0.001 nan 8.240 nan 0.000 0.491 71 D N 1.033 121.482 120.400 0.082 0.000 2.312 71 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 71 D C 1.934 178.267 176.300 0.054 0.000 0.964 71 D CA 0.454 54.489 54.000 0.059 0.000 0.877 71 D CB 0.172 40.995 40.800 0.039 0.000 0.924 71 D HN 0.536 nan 8.370 nan 0.000 0.515 72 R N -0.734 119.809 120.500 0.072 0.000 2.133 72 R HA -0.159 4.181 4.340 -0.000 0.000 0.247 72 R C 0.799 177.171 176.300 0.120 0.000 1.151 72 R CA 1.388 57.536 56.100 0.079 0.000 0.971 72 R CB 0.167 30.518 30.300 0.085 0.000 0.866 72 R HN 0.214 nan 8.270 nan 0.000 0.447 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 0.017 0.000 1.023 73 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496