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 2kb8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KcNTATcATQ RLANFLVHSS NNFGAILSST NVGSNTY 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 1 K HA 0.000 4.323 4.320 0.004 0.000 0.191 1 K C 0.000 176.600 176.600 0.001 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 c N 2.159 120.759 118.600 -0.000 0.000 4.332 2 c HA 0.061 4.629 4.570 -0.003 0.000 0.287 2 c C 0.501 174.590 174.090 -0.001 0.000 1.377 2 c CA -0.062 56.266 56.329 -0.003 0.000 1.723 2 c CB 0.608 43.114 42.510 -0.006 0.000 2.124 2 c HN 0.220 8.450 8.230 0.000 0.000 0.554 3 N N -3.150 115.550 118.700 -0.000 0.000 2.162 3 N HA -0.017 4.724 4.740 0.002 0.000 0.232 3 N C -0.934 174.578 175.510 0.003 0.000 1.361 3 N CA 0.168 53.218 53.050 0.001 0.000 0.786 3 N CB 0.538 39.024 38.487 -0.001 0.000 1.290 3 N HN -0.032 8.347 8.380 -0.001 0.000 0.505 4 T N -3.852 110.705 114.554 0.005 0.000 13.851 4 T HA -0.454 3.903 4.350 0.013 0.000 0.419 4 T C 0.300 175.005 174.700 0.009 0.000 1.441 4 T CA 2.688 64.793 62.100 0.010 0.000 2.343 4 T CB -1.510 67.364 68.868 0.010 0.000 2.775 4 T HN -0.380 7.863 8.240 0.004 0.000 0.418 5 A N 1.319 124.143 122.820 0.007 0.000 2.148 5 A HA -0.209 4.117 4.320 0.009 0.000 0.222 5 A C 0.953 178.536 177.584 -0.000 0.000 1.161 5 A CA 2.566 54.606 52.037 0.005 0.000 0.662 5 A CB -0.646 18.356 19.000 0.004 0.000 0.799 5 A HN 0.141 8.295 8.150 0.007 0.000 0.466 6 T N -1.866 112.686 114.554 -0.002 0.000 2.967 6 T HA -0.001 4.342 4.350 -0.011 0.000 0.238 6 T C 1.311 176.003 174.700 -0.013 0.000 1.024 6 T CA 3.111 65.205 62.100 -0.009 0.000 1.234 6 T CB 0.318 69.182 68.868 -0.007 0.000 0.931 6 T HN -0.449 7.687 8.240 -0.000 0.103 0.417 7 c N 1.860 120.455 118.600 -0.009 0.000 2.422 7 c HA -0.239 4.318 4.570 -0.021 0.000 0.279 7 c C 1.952 176.036 174.090 -0.009 0.000 1.305 7 c CA 2.472 58.794 56.329 -0.012 0.000 1.757 7 c CB -2.110 40.398 42.510 -0.003 0.000 1.962 7 c HN 0.164 8.391 8.230 -0.005 0.000 0.499 8 A N -0.337 122.485 122.820 0.005 0.000 1.841 8 A HA -0.265 4.078 4.320 0.039 0.000 0.214 8 A C 1.467 179.055 177.584 0.007 0.000 1.195 8 A CA 3.667 55.717 52.037 0.023 0.000 0.611 8 A CB -0.826 18.193 19.000 0.031 0.000 0.835 8 A HN 0.705 8.722 8.150 0.005 0.137 0.443 9 T N -1.650 112.901 114.554 -0.004 0.000 2.849 9 T HA -0.499 3.848 4.350 -0.006 0.000 0.270 9 T C 2.330 176.990 174.700 -0.067 0.000 1.066 9 T CA 3.851 65.939 62.100 -0.021 0.000 1.130 9 T CB -0.672 68.187 68.868 -0.016 0.000 0.864 9 T HN -0.407 7.727 8.240 -0.001 0.106 0.481 10 Q N 0.879 120.637 119.800 -0.071 0.000 2.167 10 Q HA -0.268 4.006 4.340 -0.110 0.000 0.202 10 Q C 2.321 178.205 176.000 -0.194 0.000 0.970 10 Q CA 3.289 59.027 55.803 -0.109 0.000 0.855 10 Q CB -0.020 28.673 28.738 -0.074 0.000 0.911 10 Q HN -0.128 7.988 8.270 -0.046 0.127 0.438 11 R N 0.031 120.424 120.500 -0.178 0.000 2.090 11 R HA -0.129 3.965 4.340 -0.409 0.000 0.219 11 R C 2.324 178.209 176.300 -0.693 0.000 1.100 11 R CA 2.156 58.059 56.100 -0.327 0.000 0.991 11 R CB -0.364 29.922 30.300 -0.024 0.000 0.893 11 R HN -0.343 7.733 8.270 -0.092 0.138 0.443 12 L N -1.204 119.905 121.223 -0.191 0.000 2.129 12 L HA -0.341 4.269 4.340 0.450 0.000 0.212 12 L C 2.082 178.821 176.870 -0.219 0.000 1.087 12 L CA 3.125 57.965 54.840 0.000 0.000 0.757 12 L CB -0.669 41.443 42.059 0.088 0.000 0.896 12 L HN 0.710 8.786 8.230 -0.054 0.122 0.434 13 A N -2.479 120.180 122.820 -0.268 0.000 1.969 13 A HA -0.308 3.940 4.320 -0.119 0.000 0.218 13 A C 1.641 179.011 177.584 -0.357 0.000 1.169 13 A CA 2.961 54.867 52.037 -0.219 0.000 0.635 13 A CB -0.967 17.934 19.000 -0.165 0.000 0.810 13 A HN 0.444 8.229 8.150 -0.239 0.222 0.445 14 N N -1.174 117.130 118.700 -0.659 0.000 2.104 14 N HA -0.267 4.142 4.740 -0.551 0.000 0.190 14 N C 1.863 177.008 175.510 -0.607 0.000 1.024 14 N CA 3.326 55.926 53.050 -0.750 0.000 0.853 14 N CB 0.218 38.119 38.487 -0.977 0.000 1.008 14 N HN -0.239 7.547 8.380 -0.740 0.149 0.424 15 F N -4.073 115.844 119.950 -0.055 0.000 2.615 15 F HA 0.062 4.629 4.527 0.068 0.000 0.297 15 F C 2.393 178.230 175.800 0.062 0.000 1.124 15 F CA 0.660 58.677 58.000 0.028 0.000 1.451 15 F CB -0.894 38.125 39.000 0.032 0.000 1.103 15 F HN -0.665 6.672 8.300 -1.596 0.006 0.569 16 L N 0.565 121.835 121.223 0.080 0.000 2.027 16 L HA -0.337 4.078 4.340 0.125 0.000 0.206 16 L C 1.956 178.883 176.870 0.095 0.000 1.074 16 L CA 3.690 58.581 54.840 0.084 0.000 0.745 16 L CB -0.315 41.752 42.059 0.014 0.000 0.898 16 L HN -0.511 7.480 8.230 -0.089 0.186 0.433 17 V N -3.443 116.507 119.914 0.059 0.000 2.719 17 V HA -0.437 3.742 4.120 0.098 0.000 0.252 17 V C 2.070 178.320 176.094 0.260 0.000 1.065 17 V CA 3.280 65.650 62.300 0.117 0.000 1.086 17 V CB -0.002 31.860 31.823 0.065 0.000 0.700 17 V HN -0.270 7.906 8.190 -0.023 0.000 0.467 18 H N -0.059 119.050 119.070 0.064 0.000 2.320 18 H HA 0.008 4.599 4.556 0.059 0.000 0.309 18 H C 2.175 177.572 175.328 0.115 0.000 1.057 18 H CA 2.480 58.577 56.048 0.082 0.000 1.374 18 H CB 0.806 30.628 29.762 0.100 0.000 1.421 18 H HN -0.616 7.704 8.280 0.249 0.110 0.532 19 S N -1.513 114.371 115.700 0.308 0.000 2.402 19 S HA -0.300 4.294 4.470 0.207 0.000 0.233 19 S C 1.160 175.952 174.600 0.320 0.000 1.030 19 S CA 3.124 61.480 58.200 0.260 0.000 1.003 19 S CB 0.024 63.379 63.200 0.259 0.000 0.813 19 S HN 0.192 8.589 8.310 0.356 0.126 0.477 20 S N -1.440 114.414 115.700 0.257 0.000 2.456 20 S HA -0.070 4.563 4.470 0.273 0.000 0.224 20 S C 1.728 176.471 174.600 0.237 0.000 1.035 20 S CA 1.852 60.194 58.200 0.236 0.000 0.940 20 S CB 0.732 64.009 63.200 0.129 0.000 0.799 20 S HN -0.641 7.783 8.310 0.222 0.019 0.508 21 N N 1.707 120.514 118.700 0.178 0.000 2.173 21 N HA -0.175 4.635 4.740 0.118 0.000 0.184 21 N C 2.001 177.571 175.510 0.101 0.000 1.025 21 N CA 2.023 55.148 53.050 0.124 0.000 0.852 21 N CB 0.217 38.758 38.487 0.091 0.000 0.998 21 N HN -0.718 7.768 8.380 0.177 0.000 0.427 22 N N -0.135 118.593 118.700 0.046 0.000 2.314 22 N HA -0.359 4.328 4.740 -0.088 0.000 0.191 22 N C 1.869 177.329 175.510 -0.083 0.000 1.007 22 N CA 3.581 56.591 53.050 -0.067 0.000 0.883 22 N CB 0.019 38.427 38.487 -0.133 0.000 0.969 22 N HN 0.071 8.384 8.380 0.064 0.106 0.441 23 F N -1.852 118.096 119.950 -0.003 0.000 2.084 23 F HA -0.263 4.261 4.527 -0.006 0.000 0.296 23 F C 1.680 177.474 175.800 -0.009 0.000 1.111 23 F CA 4.113 62.111 58.000 -0.004 0.000 1.224 23 F CB -0.218 38.784 39.000 0.003 0.000 0.991 23 F HN -0.865 7.560 8.300 0.295 0.051 0.471 24 G N -2.989 105.932 108.800 0.203 0.000 2.501 24 G HA2 -0.383 3.640 3.960 0.106 0.000 0.220 24 G HA3 -0.383 3.626 3.960 0.083 0.000 0.220 24 G C 0.378 175.308 174.900 0.050 0.000 1.114 24 G CA 1.655 46.817 45.100 0.103 0.000 0.757 24 G HN -0.202 8.226 8.290 0.230 0.000 0.559 25 A N -0.105 122.730 122.820 0.025 0.000 2.067 25 A HA -0.081 4.235 4.320 -0.007 0.000 0.217 25 A C 0.470 178.036 177.584 -0.029 0.000 1.156 25 A CA 2.088 54.116 52.037 -0.014 0.000 0.683 25 A CB -0.241 18.734 19.000 -0.043 0.000 0.808 25 A HN -0.467 7.534 8.150 0.036 0.171 0.455 26 I N -3.067 117.480 120.570 -0.038 0.000 2.512 26 I HA -0.023 4.114 4.170 -0.055 0.000 0.247 26 I C 1.960 178.065 176.117 -0.020 0.000 1.094 26 I CA 0.524 61.793 61.300 -0.052 0.000 1.427 26 I CB -0.753 37.183 38.000 -0.105 0.000 1.149 26 I HN -0.349 7.693 8.210 -0.029 0.150 0.438 27 L N -0.149 121.084 121.223 0.017 0.000 2.197 27 L HA -0.330 4.015 4.340 0.009 0.000 0.215 27 L C 2.570 179.441 176.870 0.002 0.000 1.095 27 L CA 2.967 57.819 54.840 0.021 0.000 0.764 27 L CB -2.015 40.081 42.059 0.061 0.000 0.897 27 L HN -0.122 8.136 8.230 0.045 0.000 0.436 28 S N -2.969 112.732 115.700 0.002 0.000 2.607 28 S HA -0.013 4.457 4.470 0.001 0.000 0.224 28 S C 0.251 174.844 174.600 -0.011 0.000 0.969 28 S CA 1.696 59.895 58.200 -0.002 0.000 0.927 28 S CB 0.064 63.265 63.200 0.001 0.000 0.772 28 S HN -0.547 7.707 8.310 0.007 0.060 0.533 29 S N -1.199 114.489 115.700 -0.021 0.000 2.740 29 S HA 0.310 4.774 4.470 -0.010 0.000 0.244 29 S C -1.018 173.551 174.600 -0.052 0.000 1.101 29 S CA -0.152 58.035 58.200 -0.022 0.000 1.123 29 S CB 0.014 63.203 63.200 -0.017 0.000 1.012 29 S HN 0.175 8.252 8.310 -0.025 0.218 0.491 30 T N 1.870 116.383 114.554 -0.069 0.000 3.393 30 T HA 0.160 4.374 4.350 -0.226 0.000 0.231 30 T C 0.762 175.395 174.700 -0.111 0.000 0.983 30 T CA 0.679 62.694 62.100 -0.141 0.000 1.272 30 T CB 0.496 69.289 68.868 -0.125 0.000 1.214 30 T HN -0.396 7.816 8.240 -0.046 0.000 0.368 31 N N 2.980 121.640 118.700 -0.067 0.000 2.571 31 N HA -0.159 4.558 4.740 -0.040 0.000 0.189 31 N C 0.804 176.308 175.510 -0.011 0.000 1.154 31 N CA 1.469 54.497 53.050 -0.036 0.000 0.907 31 N CB -0.327 38.144 38.487 -0.026 0.000 0.977 31 N HN 0.237 8.582 8.380 -0.058 0.000 0.449 32 V N -1.309 118.599 119.914 -0.010 0.000 2.636 32 V HA -0.347 3.776 4.120 0.005 0.000 0.258 32 V C 0.195 176.301 176.094 0.021 0.000 1.092 32 V CA 2.350 64.654 62.300 0.007 0.000 1.110 32 V CB 0.124 31.953 31.823 0.010 0.000 0.685 32 V HN -0.294 7.880 8.190 -0.023 0.002 0.481 33 G N -5.613 103.207 108.800 0.033 0.000 2.759 33 G HA2 0.103 4.087 3.960 0.040 0.000 0.208 33 G HA3 0.103 4.109 3.960 0.077 0.000 0.208 33 G C -0.272 174.654 174.900 0.042 0.000 1.076 33 G CA 0.160 45.289 45.100 0.050 0.000 0.789 33 G HN -0.611 7.624 8.290 0.024 0.070 0.546 34 S N -2.359 113.360 115.700 0.031 0.000 1.694 34 S HA -0.511 3.966 4.470 0.012 0.000 0.236 34 S C -0.267 174.358 174.600 0.041 0.000 0.821 34 S CA 3.119 61.334 58.200 0.024 0.000 1.530 34 S CB -1.702 61.510 63.200 0.019 0.000 1.703 34 S HN 0.133 8.331 8.310 0.020 0.124 0.517 35 N N 3.919 122.648 118.700 0.049 0.000 2.262 35 N HA 0.005 4.772 4.740 0.045 0.000 0.260 35 N C -0.262 175.305 175.510 0.096 0.000 1.305 35 N CA 0.599 53.683 53.050 0.056 0.000 0.913 35 N CB 0.714 39.227 38.487 0.042 0.000 1.116 35 N HN 0.289 8.619 8.380 0.044 0.076 0.512 36 T N 2.737 117.342 114.554 0.086 0.000 2.759 36 T HA -0.184 4.278 4.350 0.187 0.000 0.273 36 T C -0.527 174.250 174.700 0.128 0.000 0.938 36 T CA 1.452 63.624 62.100 0.120 0.000 1.197 36 T CB -0.570 68.325 68.868 0.045 0.000 0.887 36 T HN 0.083 8.357 8.240 0.057 0.000 0.540 37 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 37 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 37 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 37 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 37 Y HN 0.000 8.653 8.280 0.622 0.000 0.758