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 3kqe_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.601 176.600 0.002 0.000 0.988 87 K CA 0.000 56.288 56.287 0.002 0.000 0.838 87 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 88 L N 0.196 121.420 121.223 0.002 0.000 5.154 88 L HA -0.488 3.852 4.340 0.000 0.000 0.053 88 L C 1.697 178.566 176.870 -0.001 0.000 3.137 88 L CA 2.055 56.897 54.840 0.003 0.000 1.466 88 L CB -1.590 40.475 42.059 0.009 0.000 2.980 88 L HN 0.319 nan 8.230 nan 0.000 0.938 89 c N -0.089 118.510 118.600 -0.002 0.000 2.419 89 c HA -0.088 4.482 4.570 0.000 0.000 0.283 89 c C 2.643 176.726 174.090 -0.010 0.000 1.373 89 c CA 1.185 57.508 56.329 -0.011 0.000 1.781 89 c CB -1.052 41.448 42.510 -0.016 0.000 1.886 89 c HN 0.626 nan 8.230 nan 0.000 0.520 90 S N 0.006 115.703 115.700 -0.005 0.000 2.489 90 S HA 0.052 4.523 4.470 0.000 0.000 0.228 90 S C 0.451 175.047 174.600 -0.006 0.000 0.995 90 S CA 0.245 58.442 58.200 -0.005 0.000 0.934 90 S CB -0.151 63.048 63.200 -0.002 0.000 0.771 90 S HN 0.524 nan 8.310 nan 0.000 0.522 91 L N 2.877 124.096 121.223 -0.006 0.000 2.270 91 L HA 0.387 4.727 4.340 0.000 0.000 0.286 91 L C -0.402 176.462 176.870 -0.009 0.000 1.059 91 L CA 0.001 54.837 54.840 -0.006 0.000 0.839 91 L CB -0.251 41.806 42.059 -0.004 0.000 1.221 91 L HN -0.017 nan 8.230 nan 0.000 0.431 92 D N 3.550 123.944 120.400 -0.011 0.000 2.697 92 D HA -0.305 4.335 4.640 0.000 0.000 0.235 92 D C 0.757 177.045 176.300 -0.019 0.000 1.167 92 D CA 1.407 55.398 54.000 -0.014 0.000 0.656 92 D CB -0.871 39.920 40.800 -0.014 0.000 1.025 92 D HN 0.925 nan 8.370 nan 0.000 0.419 93 N N -0.686 118.002 118.700 -0.020 0.000 2.708 93 N HA -0.232 4.508 4.740 0.000 0.000 0.251 93 N C 0.936 176.429 175.510 -0.029 0.000 1.123 93 N CA 2.378 55.412 53.050 -0.027 0.000 0.739 93 N CB -1.213 37.254 38.487 -0.034 0.000 1.113 93 N HN 1.155 nan 8.380 nan 0.000 0.561 94 G N -0.102 108.686 108.800 -0.020 0.000 2.179 94 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 94 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 94 G C 0.374 175.263 174.900 -0.017 0.000 1.010 94 G CA 1.029 46.120 45.100 -0.016 0.000 0.736 94 G HN 1.056 nan 8.290 nan 0.000 0.513 95 D N -2.712 117.675 120.400 -0.021 0.000 3.076 95 D HA -0.205 4.435 4.640 0.000 0.000 0.218 95 D C 0.826 177.106 176.300 -0.033 0.000 1.156 95 D CA 1.285 55.271 54.000 -0.024 0.000 0.921 95 D CB -1.669 39.121 40.800 -0.017 0.000 1.113 95 D HN 0.849 nan 8.370 nan 0.000 0.418 96 c N -0.067 118.508 118.600 -0.042 0.000 2.539 96 c HA 0.254 4.824 4.570 0.000 0.000 0.392 96 c C 1.908 175.948 174.090 -0.084 0.000 1.269 96 c CA -0.729 55.564 56.329 -0.060 0.000 2.250 96 c CB 1.049 43.521 42.510 -0.064 0.000 2.584 96 c HN 0.252 nan 8.230 nan 0.000 0.589 97 D N -0.337 119.996 120.400 -0.111 0.000 2.149 97 D HA -0.022 4.618 4.640 0.000 0.000 0.201 97 D C 1.548 177.724 176.300 -0.207 0.000 0.972 97 D CA 1.479 55.393 54.000 -0.144 0.000 0.835 97 D CB 0.357 41.061 40.800 -0.161 0.000 0.966 97 D HN 0.712 nan 8.370 nan 0.000 0.476 98 Q N -1.455 118.184 119.800 -0.267 0.000 2.964 98 Q HA 0.234 4.574 4.340 0.000 0.000 0.209 98 Q C -0.466 175.397 176.000 -0.227 0.000 1.114 98 Q CA -0.671 54.900 55.803 -0.386 0.000 0.368 98 Q CB 0.235 28.505 28.738 -0.780 0.000 5.277 98 Q HN -0.040 nan 8.270 nan 0.000 0.295 99 F N 1.333 121.202 119.950 -0.135 0.000 2.538 99 F HA 0.218 4.745 4.527 -0.000 0.000 0.371 99 F C 0.171 175.795 175.800 -0.294 0.000 1.087 99 F CA -1.069 56.806 58.000 -0.207 0.000 1.250 99 F CB 0.286 39.194 39.000 -0.153 0.000 1.110 99 F HN 0.201 nan 8.300 nan 0.000 0.570 100 c N 5.738 124.216 118.600 -0.203 0.000 2.345 100 c HA 0.602 5.172 4.570 0.000 0.000 0.323 100 c C -0.518 173.308 174.090 -0.441 0.000 1.276 100 c CA -0.339 55.850 56.329 -0.233 0.000 1.543 100 c CB -0.376 42.074 42.510 -0.100 0.000 2.211 100 c HN 0.797 nan 8.230 nan 0.000 0.493 101 H N 2.649 121.747 119.070 0.048 0.000 2.797 101 H HA 0.482 5.038 4.556 0.000 0.000 0.372 101 H C -0.929 174.411 175.328 0.020 0.000 1.168 101 H CA -0.526 55.538 56.048 0.027 0.000 1.163 101 H CB 1.695 31.472 29.762 0.025 0.000 1.778 101 H HN 0.644 nan 8.280 nan 0.000 0.551 102 E N 1.349 121.636 120.200 0.145 0.000 2.158 102 E HA 0.350 4.700 4.350 0.000 0.000 0.271 102 E C -0.750 175.891 176.600 0.067 0.000 0.911 102 E CA -0.455 55.993 56.400 0.079 0.000 0.767 102 E CB 2.010 31.739 29.700 0.050 0.000 1.120 102 E HN 0.439 nan 8.360 nan 0.000 0.405 103 E N 2.433 122.663 120.200 0.051 0.000 2.263 103 E HA 0.108 4.458 4.350 0.000 0.000 0.268 103 E C -0.908 175.706 176.600 0.024 0.000 0.884 103 E CA -0.517 55.902 56.400 0.032 0.000 0.766 103 E CB 1.584 31.303 29.700 0.031 0.000 1.196 103 E HN 0.409 nan 8.360 nan 0.000 0.416 104 Q N 2.049 121.859 119.800 0.016 0.000 2.453 104 Q HA -0.316 4.024 4.340 0.000 0.000 0.294 104 Q C -0.235 175.773 176.000 0.013 0.000 1.295 104 Q CA 0.741 56.551 55.803 0.012 0.000 0.853 104 Q CB -1.505 27.240 28.738 0.010 0.000 1.193 104 Q HN 0.821 nan 8.270 nan 0.000 0.461 105 N N -1.183 117.526 118.700 0.015 0.000 2.782 105 N HA -0.168 4.572 4.740 0.000 0.000 0.251 105 N C -1.036 174.484 175.510 0.016 0.000 1.101 105 N CA 1.384 54.443 53.050 0.014 0.000 0.764 105 N CB -0.556 37.938 38.487 0.010 0.000 1.122 105 N HN 0.561 nan 8.380 nan 0.000 0.561 106 S N -1.641 114.072 115.700 0.021 0.000 2.599 106 S HA 0.695 5.165 4.470 0.000 0.000 0.294 106 S C -0.354 174.264 174.600 0.030 0.000 1.094 106 S CA -0.541 57.672 58.200 0.022 0.000 0.931 106 S CB 1.629 64.841 63.200 0.020 0.000 1.093 106 S HN 0.079 nan 8.310 nan 0.000 0.488 107 V N 3.427 123.357 119.914 0.026 0.000 2.508 107 V HA 0.346 4.467 4.120 0.000 0.000 0.281 107 V C -0.448 175.671 176.094 0.042 0.000 1.041 107 V CA -0.020 62.298 62.300 0.029 0.000 1.016 107 V CB 1.002 32.834 31.823 0.014 0.000 0.984 107 V HN 0.655 nan 8.190 nan 0.000 0.478 108 V N 5.305 125.260 119.914 0.069 0.000 2.444 108 V HA 0.379 4.499 4.120 0.000 0.000 0.294 108 V C -0.051 176.106 176.094 0.106 0.000 1.022 108 V CA -0.604 61.752 62.300 0.093 0.000 0.850 108 V CB 1.534 33.429 31.823 0.120 0.000 0.992 108 V HN 0.964 nan 8.190 nan 0.000 0.426 109 c N 3.642 122.286 118.600 0.073 0.000 2.364 109 c HA 0.929 5.499 4.570 0.000 0.000 0.356 109 c C 0.647 174.798 174.090 0.103 0.000 1.201 109 c CA -0.420 55.940 56.329 0.051 0.000 2.227 109 c CB 1.056 43.566 42.510 -0.000 0.000 2.387 109 c HN 1.025 nan 8.230 nan 0.000 0.546 110 S N -0.067 115.699 115.700 0.110 0.000 2.596 110 S HA 0.772 5.243 4.470 0.000 0.000 0.270 110 S C -1.178 173.407 174.600 -0.024 0.000 1.155 110 S CA -0.674 57.623 58.200 0.161 0.000 0.827 110 S CB 0.593 64.011 63.200 0.363 0.000 1.130 110 S HN 0.835 nan 8.310 nan 0.000 0.467 111 c N 1.124 119.694 118.600 -0.050 0.000 2.719 111 c HA 0.981 5.551 4.570 0.000 0.000 0.327 111 c C 1.164 175.167 174.090 -0.146 0.000 1.238 111 c CA -0.463 55.670 56.329 -0.326 0.000 1.727 111 c CB 0.985 43.415 42.510 -0.134 0.000 2.256 111 c HN 1.218 nan 8.230 nan 0.000 0.489 112 A N 1.554 124.204 122.820 -0.282 0.000 2.310 112 A HA 0.532 4.852 4.320 0.000 0.000 0.260 112 A C 0.277 178.017 177.584 0.260 0.000 1.112 112 A CA -0.206 51.941 52.037 0.184 0.000 0.804 112 A CB 0.209 19.306 19.000 0.161 0.000 1.081 112 A HN 0.858 nan 8.150 nan 0.000 0.499 113 R N -0.317 120.328 120.500 0.242 0.000 2.570 113 R HA 0.336 4.676 4.340 0.000 0.000 0.277 113 R C 1.009 177.405 176.300 0.161 0.000 1.039 113 R CA 0.929 57.133 56.100 0.173 0.000 1.065 113 R CB -0.551 29.824 30.300 0.125 0.000 0.964 113 R HN 1.788 nan 8.270 nan 0.000 0.428 114 G N 1.175 110.020 108.800 0.075 0.000 2.176 114 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 114 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 114 G C -0.592 174.176 174.900 -0.220 0.000 0.986 114 G CA -0.183 44.876 45.100 -0.068 0.000 0.643 114 G HN 0.558 nan 8.290 nan 0.000 0.522 115 Y N 0.943 121.239 120.300 -0.006 0.000 2.485 115 Y HA 0.624 5.174 4.550 -0.000 0.000 0.345 115 Y C 0.664 176.554 175.900 -0.016 0.000 0.998 115 Y CA -0.083 58.002 58.100 -0.025 0.000 1.059 115 Y CB 2.273 40.697 38.460 -0.059 0.000 1.234 115 Y HN 0.247 nan 8.280 nan 0.000 0.461 116 T N 0.657 115.291 114.554 0.134 0.000 2.855 116 T HA 0.487 4.837 4.350 0.000 0.000 0.281 116 T C -0.877 173.866 174.700 0.072 0.000 1.007 116 T CA -0.876 61.273 62.100 0.081 0.000 1.009 116 T CB 1.540 70.434 68.868 0.043 0.000 0.983 116 T HN 0.440 nan 8.240 nan 0.000 0.455 117 L N 3.162 124.415 121.223 0.050 0.000 2.462 117 L HA 0.547 4.887 4.340 0.000 0.000 0.272 117 L C 0.759 177.644 176.870 0.024 0.000 1.166 117 L CA 0.182 55.039 54.840 0.029 0.000 0.880 117 L CB -0.462 41.615 42.059 0.029 0.000 1.142 117 L HN 1.020 nan 8.230 nan 0.000 0.473 118 A N 3.848 126.678 122.820 0.016 0.000 2.346 118 A HA 0.128 4.448 4.320 0.000 0.000 0.255 118 A C 1.068 178.658 177.584 0.010 0.000 1.113 118 A CA 0.118 52.163 52.037 0.012 0.000 0.798 118 A CB 0.004 19.009 19.000 0.007 0.000 1.073 118 A HN 0.863 nan 8.150 nan 0.000 0.502 119 D N 0.479 120.884 120.400 0.008 0.000 2.149 119 D HA -0.184 4.456 4.640 0.000 0.000 0.198 119 D C 1.431 177.734 176.300 0.006 0.000 0.990 119 D CA 1.918 55.922 54.000 0.007 0.000 0.839 119 D CB -0.345 40.458 40.800 0.005 0.000 0.948 119 D HN 0.747 nan 8.370 nan 0.000 0.460 120 N N 0.485 119.187 118.700 0.003 0.000 2.573 120 N HA -0.060 4.680 4.740 0.000 0.000 0.187 120 N C 1.389 176.900 175.510 0.003 0.000 1.107 120 N CA 1.195 54.246 53.050 0.002 0.000 0.918 120 N CB -0.675 37.811 38.487 -0.002 0.000 0.966 120 N HN 0.184 nan 8.380 nan 0.000 0.448 121 G N -0.289 108.514 108.800 0.005 0.000 2.203 121 G HA2 -0.354 3.606 3.960 0.000 0.000 0.263 121 G HA3 -0.354 3.606 3.960 0.000 0.000 0.263 121 G C 0.653 175.554 174.900 0.001 0.000 1.012 121 G CA 1.018 46.123 45.100 0.009 0.000 0.749 121 G HN 0.565 nan 8.290 nan 0.000 0.512 122 K N -0.862 119.533 120.400 -0.009 0.000 2.494 122 K HA 0.534 4.854 4.320 0.000 0.000 0.201 122 K C 1.451 178.027 176.600 -0.040 0.000 1.338 122 K CA 0.365 56.639 56.287 -0.022 0.000 0.935 122 K CB 0.447 32.935 32.500 -0.020 0.000 1.514 122 K HN 0.526 nan 8.250 nan 0.000 0.490 123 A N 1.221 124.022 122.820 -0.030 0.000 2.332 123 A HA 0.369 4.689 4.320 0.000 0.000 0.258 123 A C -0.300 177.264 177.584 -0.033 0.000 1.087 123 A CA -0.212 51.804 52.037 -0.036 0.000 0.802 123 A CB 0.293 19.283 19.000 -0.017 0.000 1.042 123 A HN 0.410 nan 8.150 nan 0.000 0.489 124 c N 2.534 121.108 118.600 -0.042 0.000 2.319 124 c HA 0.534 5.104 4.570 0.000 0.000 0.323 124 c C -0.305 173.883 174.090 0.164 0.000 1.277 124 c CA -0.648 55.683 56.329 0.002 0.000 1.517 124 c CB -0.242 42.136 42.510 -0.220 0.000 2.206 124 c HN 0.572 nan 8.230 nan 0.000 0.486 125 I N 4.912 125.591 120.570 0.182 0.000 2.336 125 I HA 0.346 4.516 4.170 0.000 0.000 0.292 125 I C -2.283 173.877 176.117 0.073 0.000 0.991 125 I CA -3.229 58.147 61.300 0.126 0.000 1.227 125 I CB 0.826 38.852 38.000 0.044 0.000 1.366 125 I HN 0.267 nan 8.210 nan 0.000 0.466 126 P HA 0.087 nan 4.420 nan 0.000 0.267 126 P C 1.059 178.237 177.300 -0.203 0.000 1.205 126 P CA 0.067 62.943 63.100 -0.374 0.000 0.765 126 P CB 0.440 31.936 31.700 -0.340 0.000 0.828 127 T N 0.128 114.561 114.554 -0.202 0.000 3.067 127 T HA 0.291 4.641 4.350 0.000 0.000 0.261 127 T C 0.836 175.475 174.700 -0.101 0.000 1.110 127 T CA 0.622 62.657 62.100 -0.109 0.000 1.113 127 T CB -0.323 68.499 68.868 -0.075 0.000 0.917 127 T HN 0.510 nan 8.240 nan 0.000 0.499 128 G N 1.013 109.732 108.800 -0.135 0.000 2.619 128 G HA2 0.591 4.551 3.960 0.000 0.000 0.305 128 G HA3 0.591 4.551 3.960 0.000 0.000 0.305 128 G C -3.184 171.628 174.900 -0.146 0.000 1.330 128 G CA -1.251 43.784 45.100 -0.108 0.000 0.789 128 G HN 0.094 nan 8.290 nan 0.000 0.487 129 P HA 0.379 nan 4.420 nan 0.000 0.272 129 P C -1.024 176.166 177.300 -0.184 0.000 1.230 129 P CA 0.026 62.962 63.100 -0.273 0.000 0.788 129 P CB 0.022 31.566 31.700 -0.260 0.000 0.949 130 Y N -2.076 118.191 120.300 -0.054 0.000 3.078 130 Y HA -0.168 4.382 4.550 0.000 0.000 0.202 130 Y C -1.367 174.492 175.900 -0.068 0.000 1.322 130 Y CA -0.454 57.619 58.100 -0.045 0.000 1.118 130 Y CB -2.863 35.581 38.460 -0.027 0.000 1.343 130 Y HN 0.383 nan 8.280 nan 0.000 0.499 131 P HA 0.212 nan 4.420 nan 0.000 0.269 131 P C 0.541 177.856 177.300 0.024 0.000 1.215 131 P CA -0.048 62.947 63.100 -0.174 0.000 0.780 131 P CB 0.687 32.089 31.700 -0.496 0.000 0.898 132 C N -0.588 118.771 119.300 0.098 0.000 2.703 132 C HA 0.521 4.981 4.460 0.000 0.000 0.411 132 C C 1.662 176.782 174.990 0.217 0.000 1.290 132 C CA 0.452 59.574 59.018 0.172 0.000 2.054 132 C CB -1.062 26.786 27.740 0.180 0.000 2.732 132 C HN 1.019 nan 8.230 nan 0.000 0.650 133 G N 1.831 110.715 108.800 0.140 0.000 2.166 133 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 133 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 133 G C -0.093 174.868 174.900 0.101 0.000 0.986 133 G CA 0.558 45.722 45.100 0.107 0.000 0.683 133 G HN 0.888 nan 8.290 nan 0.000 0.527 134 K N 0.647 121.118 120.400 0.117 0.000 2.206 134 K HA 0.400 4.720 4.320 0.000 0.000 0.264 134 K C 0.673 177.323 176.600 0.084 0.000 0.967 134 K CA -0.489 55.855 56.287 0.095 0.000 0.844 134 K CB 1.343 33.898 32.500 0.092 0.000 1.099 134 K HN 0.493 nan 8.250 nan 0.000 0.441 135 Q N 0.546 120.384 119.800 0.063 0.000 2.373 135 Q HA 0.063 4.403 4.340 0.000 0.000 0.255 135 Q C 0.258 176.301 176.000 0.072 0.000 0.980 135 Q CA 0.243 56.081 55.803 0.060 0.000 0.882 135 Q CB 0.531 29.294 28.738 0.041 0.000 1.249 135 Q HN 0.557 nan 8.270 nan 0.000 0.438 136 T N -0.072 114.534 114.554 0.087 0.000 3.540 136 T HA 0.319 4.669 4.350 0.000 0.000 0.269 136 T C 0.722 175.467 174.700 0.075 0.000 1.481 136 T CA -0.270 61.900 62.100 0.116 0.000 1.224 136 T CB -0.370 68.613 68.868 0.193 0.000 1.192 136 T HN 0.463 nan 8.240 nan 0.000 0.756 137 L N -0.472 120.781 121.223 0.050 0.000 2.375 137 L HA 0.309 4.649 4.340 0.000 0.000 0.215 137 L C 1.212 178.099 176.870 0.028 0.000 1.108 137 L CA 0.341 55.202 54.840 0.034 0.000 0.830 137 L CB -0.140 41.934 42.059 0.025 0.000 0.959 137 L HN 0.352 nan 8.230 nan 0.000 0.457 138 E N 0.000 120.216 120.200 0.027 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.410 56.400 0.017 0.000 0.976 138 E CB 0.000 29.701 29.700 0.002 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440