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_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.015 176.117 -0.169 0.000 1.063 3 I CA 0.000 61.096 61.300 -0.340 0.000 1.566 3 I CB 0.000 37.568 38.000 -0.721 0.000 1.214 4 K N 5.584 125.973 120.400 -0.019 0.000 2.118 4 K HA 0.873 5.193 4.320 -0.000 0.000 0.267 4 K C -0.999 175.672 176.600 0.117 0.000 0.991 4 K CA -0.798 55.517 56.287 0.047 0.000 0.916 4 K CB 2.596 35.137 32.500 0.068 0.000 1.041 4 K HN 0.197 nan 8.250 nan 0.000 0.455 5 V N 2.087 122.053 119.914 0.086 0.000 2.752 5 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 5 V C -1.192 174.950 176.094 0.080 0.000 1.133 5 V CA -0.716 61.651 62.300 0.112 0.000 0.919 5 V CB 1.829 33.721 31.823 0.116 0.000 1.026 5 V HN 0.912 nan 8.190 nan 0.000 0.429 6 R N 3.482 124.032 120.500 0.083 0.000 2.508 6 R HA 0.535 4.875 4.340 -0.000 0.000 0.283 6 R C -1.617 174.729 176.300 0.077 0.000 1.120 6 R CA -0.478 55.660 56.100 0.063 0.000 0.958 6 R CB 2.084 32.410 30.300 0.042 0.000 1.215 6 R HN 0.693 nan 8.270 nan 0.000 0.427 7 E N 2.430 122.682 120.200 0.086 0.000 2.263 7 E HA 0.280 4.630 4.350 -0.000 0.000 0.264 7 E C -0.917 175.688 176.600 0.008 0.000 0.923 7 E CA -1.058 55.420 56.400 0.130 0.000 0.802 7 E CB 1.901 31.806 29.700 0.342 0.000 1.228 7 E HN 0.484 nan 8.360 nan 0.000 0.417 8 N N 1.274 119.988 118.700 0.023 0.000 2.508 8 N HA 0.114 4.854 4.740 -0.000 0.000 0.285 8 N C -1.096 174.240 175.510 -0.290 0.000 1.144 8 N CA 0.027 53.028 53.050 -0.082 0.000 0.978 8 N CB 0.603 39.088 38.487 -0.003 0.000 1.180 8 N HN 0.407 nan 8.380 nan 0.000 0.484 9 E N -0.083 119.913 120.200 -0.340 0.000 7.439 9 E HA -0.098 4.252 4.350 -0.000 0.000 0.300 9 E C -2.589 173.394 176.600 -1.028 0.000 0.813 9 E CA 0.036 56.147 56.400 -0.482 0.000 1.419 9 E CB -0.591 28.960 29.700 -0.248 0.000 0.921 9 E HN 0.428 nan 8.360 nan 0.000 0.266 10 P HA 0.110 nan 4.420 nan 0.000 0.269 10 P C -0.805 176.291 177.300 -0.341 0.000 1.263 10 P CA 0.204 63.028 63.100 -0.461 0.000 0.813 10 P CB -0.342 31.237 31.700 -0.202 0.000 0.868 11 F N -0.334 119.619 119.950 0.005 0.000 2.581 11 F HA 0.378 4.905 4.527 -0.000 0.000 0.311 11 F C -0.231 175.573 175.800 0.006 0.000 1.113 11 F CA -2.299 55.704 58.000 0.005 0.000 0.935 11 F CB 0.131 39.134 39.000 0.005 0.000 1.232 11 F HN -0.034 nan 8.300 nan 0.000 0.445 12 D N 1.859 122.403 120.400 0.239 0.000 2.662 12 D HA 0.275 4.915 4.640 -0.000 0.000 0.228 12 D C -0.654 175.715 176.300 0.115 0.000 1.090 12 D CA 0.548 54.635 54.000 0.144 0.000 1.118 12 D CB 0.443 41.293 40.800 0.084 0.000 1.129 12 D HN 0.453 nan 8.370 nan 0.000 0.472 13 V N 0.867 120.871 119.914 0.150 0.000 2.447 13 V HA 0.521 4.641 4.120 -0.000 0.000 0.292 13 V C 0.778 176.923 176.094 0.085 0.000 1.021 13 V CA -0.468 61.866 62.300 0.057 0.000 0.850 13 V CB 1.215 32.993 31.823 -0.075 0.000 1.005 13 V HN 0.335 nan 8.190 nan 0.000 0.426 14 A N 6.668 129.523 122.820 0.058 0.000 1.929 14 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 14 A C 1.347 178.967 177.584 0.060 0.000 1.176 14 A CA 0.965 53.038 52.037 0.059 0.000 0.628 14 A CB -0.253 18.771 19.000 0.040 0.000 0.816 14 A HN 1.564 nan 8.150 nan 0.000 0.444 15 L N -0.982 120.267 121.223 0.044 0.000 3.755 15 L HA -0.186 4.154 4.340 -0.000 0.000 0.587 15 L C 0.867 177.780 176.870 0.072 0.000 1.235 15 L CA 1.035 55.905 54.840 0.051 0.000 0.876 15 L CB -1.251 40.844 42.059 0.060 0.000 1.431 15 L HN 0.627 nan 8.230 nan 0.000 0.840 16 R N 0.640 121.172 120.500 0.054 0.000 2.276 16 R HA 0.122 4.462 4.340 -0.000 0.000 0.196 16 R C 2.044 178.382 176.300 0.063 0.000 0.961 16 R CA 0.674 56.801 56.100 0.046 0.000 1.024 16 R CB 0.139 30.453 30.300 0.023 0.000 0.940 16 R HN 0.536 nan 8.270 nan 0.000 0.480 17 R N -0.148 120.397 120.500 0.076 0.000 2.159 17 R HA -0.237 4.103 4.340 -0.000 0.000 0.249 17 R C 1.833 178.229 176.300 0.161 0.000 1.136 17 R CA 1.886 58.039 56.100 0.090 0.000 0.951 17 R CB -1.133 29.211 30.300 0.073 0.000 0.876 17 R HN 0.256 nan 8.270 nan 0.000 0.440 18 F N 2.294 122.244 119.950 -0.000 0.000 2.126 18 F HA -0.186 4.340 4.527 -0.000 0.000 0.299 18 F C 2.142 177.943 175.800 0.001 0.000 1.096 18 F CA 1.461 59.462 58.000 0.001 0.000 1.255 18 F CB -0.473 38.529 39.000 0.003 0.000 0.997 18 F HN -0.163 nan 8.300 nan 0.000 0.479 19 K N 0.535 120.883 120.400 -0.088 0.000 2.034 19 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 19 K C 1.108 177.637 176.600 -0.118 0.000 1.051 19 K CA 1.605 57.767 56.287 -0.208 0.000 0.931 19 K CB -0.291 32.144 32.500 -0.109 0.000 0.715 19 K HN 0.067 nan 8.250 nan 0.000 0.446 20 R N -0.511 119.972 120.500 -0.028 0.000 4.306 20 R HA 0.170 4.510 4.340 -0.000 0.000 0.266 20 R C 0.418 176.737 176.300 0.031 0.000 1.624 20 R CA 0.121 56.216 56.100 -0.008 0.000 1.487 20 R CB 0.280 30.579 30.300 -0.001 0.000 1.441 20 R HN 0.056 nan 8.270 nan 0.000 0.750 21 S N -1.900 113.833 115.700 0.055 0.000 2.817 21 S HA 0.081 4.551 4.470 -0.000 0.000 0.262 21 S C 0.760 175.418 174.600 0.096 0.000 1.051 21 S CA 0.152 58.414 58.200 0.105 0.000 1.185 21 S CB 0.349 63.675 63.200 0.210 0.000 1.152 21 S HN 0.570 nan 8.310 nan 0.000 0.653 22 C N -0.500 118.832 119.300 0.053 0.000 4.673 22 C HA 0.510 4.970 4.460 -0.000 0.000 0.528 22 C C 0.720 175.708 174.990 -0.002 0.000 1.406 22 C CA -0.564 58.479 59.018 0.042 0.000 2.438 22 C CB -0.091 27.700 27.740 0.085 0.000 3.494 22 C HN 0.339 nan 8.230 nan 0.000 0.537 23 E N 1.095 121.274 120.200 -0.036 0.000 2.698 23 E HA 0.432 4.782 4.350 -0.000 0.000 0.185 23 E C -0.229 176.344 176.600 -0.045 0.000 0.702 23 E CA -0.432 55.940 56.400 -0.047 0.000 1.104 23 E CB 0.188 29.843 29.700 -0.075 0.000 1.831 23 E HN 0.148 nan 8.360 nan 0.000 0.370 24 K N -0.338 120.031 120.400 -0.051 0.000 1.888 24 K HA -0.237 4.083 4.320 -0.000 0.000 0.330 24 K C -0.166 176.412 176.600 -0.036 0.000 1.719 24 K CA 1.143 57.404 56.287 -0.044 0.000 0.669 24 K CB -1.449 31.025 32.500 -0.044 0.000 0.941 24 K HN 0.699 nan 8.250 nan 0.000 0.795 25 A N 0.637 123.439 122.820 -0.030 0.000 2.603 25 A HA 0.330 4.650 4.320 -0.000 0.000 0.235 25 A C 1.540 179.108 177.584 -0.025 0.000 1.035 25 A CA 2.550 54.571 52.037 -0.027 0.000 0.755 25 A CB -0.680 18.308 19.000 -0.020 0.000 0.954 25 A HN 1.672 nan 8.150 nan 0.000 0.511 26 G N 0.510 109.291 108.800 -0.031 0.000 2.611 26 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.208 26 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.208 26 G C 0.781 175.658 174.900 -0.037 0.000 1.201 26 G CA 0.518 45.601 45.100 -0.028 0.000 0.739 26 G HN 1.521 nan 8.290 nan 0.000 0.528 27 V N 1.557 121.450 119.914 -0.036 0.000 3.660 27 V HA 0.514 4.634 4.120 -0.000 0.000 0.276 27 V C 1.913 177.978 176.094 -0.049 0.000 1.317 27 V CA 1.703 63.980 62.300 -0.039 0.000 1.097 27 V CB 0.802 32.607 31.823 -0.030 0.000 0.863 27 V HN 0.603 nan 8.190 nan 0.000 0.438 28 L N -0.027 121.165 121.223 -0.050 0.000 2.638 28 L HA 0.510 4.850 4.340 -0.000 0.000 0.195 28 L C 2.249 179.082 176.870 -0.061 0.000 1.065 28 L CA 1.289 56.097 54.840 -0.053 0.000 0.859 28 L CB -0.260 41.772 42.059 -0.045 0.000 1.269 28 L HN 0.026 nan 8.230 nan 0.000 0.484 29 A N -0.021 122.766 122.820 -0.055 0.000 2.131 29 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 29 A C 2.130 179.664 177.584 -0.084 0.000 1.158 29 A CA 1.854 53.856 52.037 -0.058 0.000 0.665 29 A CB -0.708 18.266 19.000 -0.043 0.000 0.795 29 A HN 0.712 nan 8.150 nan 0.000 0.460 30 E N -0.119 120.020 120.200 -0.102 0.000 2.086 30 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 30 E C 1.163 177.641 176.600 -0.203 0.000 0.975 30 E CA 1.283 57.585 56.400 -0.164 0.000 0.813 30 E CB 0.051 29.662 29.700 -0.150 0.000 0.768 30 E HN 0.350 nan 8.360 nan 0.000 0.457 31 V N 1.773 121.600 119.914 -0.145 0.000 3.623 31 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 31 V C 2.300 178.329 176.094 -0.108 0.000 1.248 31 V CA 0.842 63.062 62.300 -0.134 0.000 1.156 31 V CB -0.595 31.172 31.823 -0.093 0.000 0.870 31 V HN 0.218 nan 8.190 nan 0.000 0.453 32 R N 0.864 121.304 120.500 -0.099 0.000 2.070 32 R HA -0.106 4.234 4.340 -0.000 0.000 0.233 32 R C 1.893 178.150 176.300 -0.072 0.000 1.137 32 R CA 1.303 57.359 56.100 -0.073 0.000 0.945 32 R CB 0.074 30.337 30.300 -0.062 0.000 0.845 32 R HN 0.426 nan 8.270 nan 0.000 0.430 33 R N 0.043 120.486 120.500 -0.095 0.000 2.596 33 R HA 0.120 4.460 4.340 -0.000 0.000 0.216 33 R C -0.109 176.129 176.300 -0.103 0.000 1.348 33 R CA -0.546 55.506 56.100 -0.080 0.000 1.009 33 R CB 0.326 30.584 30.300 -0.070 0.000 1.947 33 R HN 0.152 nan 8.270 nan 0.000 0.526 34 R N 0.755 121.208 120.500 -0.079 0.000 3.026 34 R HA -0.068 4.272 4.340 -0.000 0.000 0.284 34 R C 0.923 177.104 176.300 -0.199 0.000 1.013 34 R CA 0.225 56.278 56.100 -0.078 0.000 1.188 34 R CB -0.035 30.257 30.300 -0.012 0.000 1.151 34 R HN 0.447 nan 8.270 nan 0.000 0.514 35 E N -0.688 119.363 120.200 -0.249 0.000 2.546 35 E HA 0.130 4.479 4.350 -0.000 0.000 0.307 35 E C 0.720 177.043 176.600 -0.461 0.000 0.688 35 E CA 1.194 57.337 56.400 -0.427 0.000 1.855 35 E CB -0.053 29.297 29.700 -0.583 0.000 1.494 35 E HN 0.634 nan 8.360 nan 0.000 0.550 36 F N -4.297 115.077 119.950 -0.960 0.000 1.714 36 F HA -0.141 4.386 4.527 -0.000 0.000 0.258 36 F C 0.340 175.829 175.800 -0.520 0.000 1.248 36 F CA 0.237 57.902 58.000 -0.558 0.000 1.281 36 F CB 0.432 39.271 39.000 -0.270 0.000 2.006 36 F HN 0.253 nan 8.300 nan 0.000 0.134 37 Y N -0.098 120.325 120.300 0.205 0.000 2.765 37 Y HA -0.525 4.025 4.550 -0.000 0.000 0.475 37 Y C 1.753 177.672 175.900 0.031 0.000 1.140 37 Y CA 1.698 59.850 58.100 0.088 0.000 2.801 37 Y CB -1.511 36.986 38.460 0.062 0.000 1.100 37 Y HN 0.322 nan 8.280 nan 0.000 0.598 38 E N 1.195 121.491 120.200 0.159 0.000 2.099 38 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 38 E C 1.543 178.073 176.600 -0.116 0.000 0.962 38 E CA 1.472 57.888 56.400 0.027 0.000 0.826 38 E CB -0.175 29.544 29.700 0.032 0.000 0.788 38 E HN 0.471 nan 8.360 nan 0.000 0.461 39 K N 1.756 122.002 120.400 -0.257 0.000 2.144 39 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 39 K C -0.855 175.354 176.600 -0.650 0.000 1.047 39 K CA 2.182 58.115 56.287 -0.590 0.000 0.927 39 K CB -1.219 30.610 32.500 -1.117 0.000 0.716 39 K HN 0.379 nan 8.250 nan 0.000 0.454 40 P HA -0.169 nan 4.420 nan 0.000 0.212 40 P C 1.300 178.549 177.300 -0.085 0.000 1.180 40 P CA 1.961 64.964 63.100 -0.162 0.000 0.902 40 P CB -0.356 31.404 31.700 0.101 0.000 0.778 41 T N -2.713 111.814 114.554 -0.044 0.000 2.882 41 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 41 T C 1.606 176.280 174.700 -0.042 0.000 1.104 41 T CA 2.261 64.347 62.100 -0.024 0.000 1.118 41 T CB -1.594 67.269 68.868 -0.007 0.000 0.831 41 T HN 0.392 nan 8.240 nan 0.000 0.529 42 T N -0.708 113.798 114.554 -0.080 0.000 3.587 42 T HA 0.245 4.595 4.350 -0.000 0.000 0.221 42 T C 1.644 176.292 174.700 -0.087 0.000 0.921 42 T CA 0.461 62.514 62.100 -0.078 0.000 1.426 42 T CB -0.510 68.305 68.868 -0.088 0.000 1.340 42 T HN 0.194 nan 8.240 nan 0.000 0.423 43 E N 1.245 121.361 120.200 -0.140 0.000 2.208 43 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 43 E C 2.280 178.841 176.600 -0.065 0.000 1.014 43 E CA 1.401 57.728 56.400 -0.122 0.000 0.819 43 E CB -0.172 29.401 29.700 -0.211 0.000 0.735 43 E HN 0.346 nan 8.360 nan 0.000 0.469 44 R N -0.095 120.370 120.500 -0.058 0.000 2.075 44 R HA 0.145 4.485 4.340 -0.000 0.000 0.226 44 R C 1.723 178.021 176.300 -0.004 0.000 1.114 44 R CA 1.208 57.307 56.100 -0.002 0.000 0.972 44 R CB -0.011 30.305 30.300 0.027 0.000 0.869 44 R HN 0.030 nan 8.270 nan 0.000 0.437 45 K N 0.208 120.599 120.400 -0.016 0.000 2.551 45 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 45 K C 1.270 177.863 176.600 -0.012 0.000 1.027 45 K CA 0.319 56.600 56.287 -0.010 0.000 1.059 45 K CB 0.234 32.727 32.500 -0.011 0.000 0.831 45 K HN 0.085 nan 8.250 nan 0.000 0.508 46 R N -0.442 120.048 120.500 -0.017 0.000 2.223 46 R HA 0.121 4.461 4.340 -0.000 0.000 0.198 46 R C 1.963 178.258 176.300 -0.008 0.000 0.984 46 R CA 0.461 56.551 56.100 -0.016 0.000 1.018 46 R CB 0.181 30.466 30.300 -0.024 0.000 0.945 46 R HN 0.058 nan 8.270 nan 0.000 0.479 47 A N 2.067 124.885 122.820 -0.003 0.000 2.121 47 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 47 A C 1.944 179.530 177.584 0.002 0.000 1.154 47 A CA 1.363 53.401 52.037 0.002 0.000 0.679 47 A CB -0.169 18.836 19.000 0.009 0.000 0.795 47 A HN 0.236 nan 8.150 nan 0.000 0.458 48 K N 0.291 120.692 120.400 0.001 0.000 2.057 48 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 48 K C 1.794 178.394 176.600 0.000 0.000 1.050 48 K CA 1.672 57.960 56.287 0.001 0.000 0.935 48 K CB -0.724 31.776 32.500 0.001 0.000 0.715 48 K HN 0.168 nan 8.250 nan 0.000 0.439 49 A N 0.618 123.437 122.820 -0.002 0.000 1.933 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 49 A C 2.435 180.018 177.584 -0.001 0.000 1.175 49 A CA 1.990 54.026 52.037 -0.002 0.000 0.628 49 A CB -1.059 17.939 19.000 -0.004 0.000 0.814 49 A HN 0.485 nan 8.150 nan 0.000 0.444 50 S N -0.856 114.844 115.700 -0.000 0.000 2.428 50 S HA 0.096 4.566 4.470 -0.000 0.000 0.230 50 S C 2.092 176.693 174.600 0.002 0.000 1.014 50 S CA 1.240 59.441 58.200 0.001 0.000 0.957 50 S CB -0.393 62.808 63.200 0.002 0.000 0.784 50 S HN 0.743 nan 8.310 nan 0.000 0.499 51 A N 0.727 123.549 122.820 0.002 0.000 1.855 51 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 51 A C 2.296 179.881 177.584 0.002 0.000 1.191 51 A CA 1.584 53.623 52.037 0.003 0.000 0.613 51 A CB -1.330 17.672 19.000 0.004 0.000 0.829 51 A HN 0.440 nan 8.150 nan 0.000 0.442 52 V N -1.085 118.830 119.914 0.002 0.000 2.453 52 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 52 V C 1.011 177.106 176.094 0.001 0.000 1.068 52 V CA 2.537 64.838 62.300 0.001 0.000 1.070 52 V CB -0.464 31.360 31.823 0.000 0.000 0.664 52 V HN 0.662 nan 8.190 nan 0.000 0.461 53 K N 0.000 120.401 120.400 0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.001 0.000 0.838 53 K CB 0.000 32.500 32.500 0.000 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543