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 3kqd_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 0.000 176.598 176.600 -0.003 0.000 0.988 87 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 87 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 88 L N 0.138 121.360 121.223 -0.002 0.000 5.334 88 L HA -0.540 3.800 4.340 0.000 0.000 0.053 88 L C 1.667 178.532 176.870 -0.009 0.000 2.649 88 L CA 2.073 56.911 54.840 -0.003 0.000 1.695 88 L CB -1.577 40.483 42.059 0.002 0.000 2.744 88 L HN 0.294 nan 8.230 nan 0.000 0.899 89 c N -0.224 118.369 118.600 -0.012 0.000 2.409 89 c HA -0.125 4.445 4.570 0.000 0.000 0.284 89 c C 2.722 176.800 174.090 -0.020 0.000 1.354 89 c CA 1.280 57.594 56.329 -0.024 0.000 1.787 89 c CB -1.266 41.224 42.510 -0.034 0.000 1.900 89 c HN 0.690 nan 8.230 nan 0.000 0.520 90 S N -0.191 115.502 115.700 -0.013 0.000 2.470 90 S HA 0.062 4.532 4.470 0.000 0.000 0.225 90 S C 0.430 175.024 174.600 -0.010 0.000 1.006 90 S CA 0.160 58.354 58.200 -0.010 0.000 0.934 90 S CB -0.152 63.045 63.200 -0.006 0.000 0.778 90 S HN 0.477 nan 8.310 nan 0.000 0.517 91 L N 3.406 124.623 121.223 -0.010 0.000 2.282 91 L HA 0.385 4.725 4.340 0.000 0.000 0.287 91 L C -0.401 176.461 176.870 -0.013 0.000 1.075 91 L CA -0.028 54.806 54.840 -0.010 0.000 0.839 91 L CB -0.518 41.537 42.059 -0.007 0.000 1.219 91 L HN 0.032 nan 8.230 nan 0.000 0.434 92 D N 3.649 124.041 120.400 -0.014 0.000 2.735 92 D HA -0.302 4.338 4.640 0.000 0.000 0.235 92 D C 0.812 177.099 176.300 -0.023 0.000 1.175 92 D CA 1.332 55.322 54.000 -0.017 0.000 0.683 92 D CB -0.969 39.821 40.800 -0.015 0.000 1.008 92 D HN 0.921 nan 8.370 nan 0.000 0.416 93 N N -0.360 118.325 118.700 -0.025 0.000 2.681 93 N HA -0.235 4.505 4.740 0.000 0.000 0.250 93 N C 0.948 176.435 175.510 -0.039 0.000 1.133 93 N CA 2.426 55.455 53.050 -0.035 0.000 0.732 93 N CB -1.187 37.276 38.487 -0.039 0.000 1.107 93 N HN 1.176 nan 8.380 nan 0.000 0.559 94 G N -0.113 108.670 108.800 -0.029 0.000 2.258 94 G HA2 -0.330 3.630 3.960 0.000 0.000 0.274 94 G HA3 -0.330 3.630 3.960 0.000 0.000 0.274 94 G C 0.438 175.324 174.900 -0.023 0.000 1.021 94 G CA 1.044 46.130 45.100 -0.024 0.000 0.798 94 G HN 0.931 nan 8.290 nan 0.000 0.507 95 D N -2.999 117.386 120.400 -0.026 0.000 3.079 95 D HA -0.209 4.431 4.640 0.000 0.000 0.214 95 D C 0.947 177.226 176.300 -0.035 0.000 1.145 95 D CA 1.315 55.299 54.000 -0.026 0.000 0.958 95 D CB -1.708 39.081 40.800 -0.018 0.000 1.117 95 D HN 0.874 nan 8.370 nan 0.000 0.416 96 c N 0.018 118.591 118.600 -0.045 0.000 2.604 96 c HA 0.229 4.799 4.570 0.000 0.000 0.396 96 c C 1.997 176.037 174.090 -0.084 0.000 1.282 96 c CA -0.681 55.611 56.329 -0.061 0.000 2.292 96 c CB 0.876 43.344 42.510 -0.070 0.000 2.633 96 c HN 0.240 nan 8.230 nan 0.000 0.620 97 D N -0.314 120.020 120.400 -0.110 0.000 2.103 97 D HA -0.034 4.606 4.640 0.000 0.000 0.199 97 D C 1.652 177.831 176.300 -0.202 0.000 0.978 97 D CA 1.581 55.495 54.000 -0.142 0.000 0.829 97 D CB 0.292 40.994 40.800 -0.164 0.000 0.981 97 D HN 0.725 nan 8.370 nan 0.000 0.464 98 Q N -1.408 118.228 119.800 -0.273 0.000 3.046 98 Q HA 0.253 4.593 4.340 0.000 0.000 0.211 98 Q C -0.388 175.470 176.000 -0.237 0.000 1.153 98 Q CA -0.703 54.865 55.803 -0.393 0.000 0.326 98 Q CB 0.091 28.355 28.738 -0.789 0.000 5.660 98 Q HN -0.021 nan 8.270 nan 0.000 0.312 99 F N 1.238 121.121 119.950 -0.112 0.000 2.578 99 F HA 0.156 4.683 4.527 -0.000 0.000 0.376 99 F C 0.164 175.742 175.800 -0.370 0.000 1.085 99 F CA -1.038 56.855 58.000 -0.179 0.000 1.260 99 F CB 0.238 39.233 39.000 -0.008 0.000 1.095 99 F HN 0.215 nan 8.300 nan 0.000 0.573 100 c N 5.887 124.285 118.600 -0.337 0.000 2.379 100 c HA 0.651 5.221 4.570 0.000 0.000 0.323 100 c C -0.601 173.077 174.090 -0.686 0.000 1.262 100 c CA -0.312 55.767 56.329 -0.417 0.000 1.581 100 c CB -0.211 42.200 42.510 -0.163 0.000 2.221 100 c HN 0.840 nan 8.230 nan 0.000 0.497 101 H N 2.666 121.762 119.070 0.042 0.000 2.928 101 H HA 0.478 5.034 4.556 0.000 0.000 0.371 101 H C -1.241 174.097 175.328 0.016 0.000 1.186 101 H CA -0.644 55.417 56.048 0.021 0.000 1.134 101 H CB 1.549 31.321 29.762 0.016 0.000 1.824 101 H HN 0.605 nan 8.280 nan 0.000 0.554 102 E N 1.201 121.476 120.200 0.126 0.000 2.145 102 E HA 0.341 4.691 4.350 0.000 0.000 0.270 102 E C -0.875 175.765 176.600 0.066 0.000 0.906 102 E CA -0.422 56.021 56.400 0.071 0.000 0.761 102 E CB 2.036 31.760 29.700 0.040 0.000 1.116 102 E HN 0.436 nan 8.360 nan 0.000 0.408 103 E N 2.648 122.880 120.200 0.053 0.000 2.260 103 E HA 0.138 4.488 4.350 0.000 0.000 0.266 103 E C -1.051 175.565 176.600 0.025 0.000 0.887 103 E CA -0.528 55.893 56.400 0.035 0.000 0.777 103 E CB 1.540 31.260 29.700 0.034 0.000 1.205 103 E HN 0.405 nan 8.360 nan 0.000 0.414 104 Q N 2.280 122.091 119.800 0.017 0.000 2.452 104 Q HA -0.301 4.039 4.340 0.000 0.000 0.318 104 Q C -0.122 175.886 176.000 0.014 0.000 1.386 104 Q CA 0.665 56.476 55.803 0.013 0.000 0.872 104 Q CB -1.335 27.410 28.738 0.011 0.000 1.151 104 Q HN 0.768 nan 8.270 nan 0.000 0.417 105 N N -1.441 117.268 118.700 0.015 0.000 2.713 105 N HA -0.238 4.502 4.740 0.000 0.000 0.251 105 N C -0.629 174.890 175.510 0.014 0.000 1.117 105 N CA 1.463 54.521 53.050 0.013 0.000 0.770 105 N CB -0.520 37.973 38.487 0.009 0.000 1.137 105 N HN 0.746 nan 8.380 nan 0.000 0.566 106 S N -2.554 113.158 115.700 0.019 0.000 2.726 106 S HA 0.758 5.228 4.470 0.000 0.000 0.308 106 S C -0.067 174.549 174.600 0.027 0.000 1.115 106 S CA -0.606 57.605 58.200 0.020 0.000 0.965 106 S CB 2.093 65.304 63.200 0.019 0.000 1.145 106 S HN 0.041 nan 8.310 nan 0.000 0.532 107 V N 1.452 121.381 119.914 0.024 0.000 2.498 107 V HA 0.516 4.636 4.120 0.000 0.000 0.279 107 V C -0.684 175.437 176.094 0.045 0.000 1.048 107 V CA -0.334 61.981 62.300 0.026 0.000 0.967 107 V CB 1.136 32.964 31.823 0.009 0.000 0.988 107 V HN 0.731 nan 8.190 nan 0.000 0.473 108 V N 4.757 124.718 119.914 0.078 0.000 2.482 108 V HA 0.365 4.485 4.120 0.000 0.000 0.295 108 V C -0.233 175.971 176.094 0.182 0.000 1.026 108 V CA -0.555 61.822 62.300 0.128 0.000 0.856 108 V CB 1.703 33.613 31.823 0.145 0.000 1.001 108 V HN 0.988 nan 8.190 nan 0.000 0.424 109 c N 3.760 122.435 118.600 0.126 0.000 2.370 109 c HA 0.929 5.499 4.570 0.000 0.000 0.354 109 c C 0.695 174.895 174.090 0.184 0.000 1.218 109 c CA -0.443 55.946 56.329 0.101 0.000 2.154 109 c CB 0.937 43.461 42.510 0.023 0.000 2.391 109 c HN 1.008 nan 8.230 nan 0.000 0.540 110 S N 0.218 116.059 115.700 0.235 0.000 2.671 110 S HA 0.834 5.304 4.470 0.000 0.000 0.277 110 S C -1.062 173.603 174.600 0.109 0.000 1.165 110 S CA -0.638 57.719 58.200 0.262 0.000 0.822 110 S CB 0.732 64.178 63.200 0.410 0.000 1.150 110 S HN 0.835 nan 8.310 nan 0.000 0.479 111 c N 0.710 119.351 118.600 0.068 0.000 2.913 111 c HA 0.982 5.552 4.570 0.000 0.000 0.322 111 c C 1.118 175.187 174.090 -0.034 0.000 1.292 111 c CA -0.450 55.745 56.329 -0.223 0.000 1.649 111 c CB 1.006 43.435 42.510 -0.134 0.000 2.139 111 c HN 1.228 nan 8.230 nan 0.000 0.475 112 A N 0.986 123.682 122.820 -0.207 0.000 2.310 112 A HA 0.481 4.801 4.320 0.000 0.000 0.260 112 A C 0.232 177.972 177.584 0.260 0.000 1.112 112 A CA -0.152 51.984 52.037 0.164 0.000 0.804 112 A CB 0.170 19.220 19.000 0.082 0.000 1.081 112 A HN 0.850 nan 8.150 nan 0.000 0.499 113 R N -0.401 120.243 120.500 0.239 0.000 2.401 113 R HA 0.395 4.735 4.340 0.000 0.000 0.299 113 R C 0.808 177.208 176.300 0.166 0.000 1.064 113 R CA 0.944 57.151 56.100 0.178 0.000 1.000 113 R CB 0.266 30.640 30.300 0.124 0.000 0.973 113 R HN 1.498 nan 8.270 nan 0.000 0.438 114 G N 1.981 110.842 108.800 0.102 0.000 2.175 114 G HA2 -0.223 3.737 3.960 0.000 0.000 0.182 114 G HA3 -0.223 3.737 3.960 0.000 0.000 0.182 114 G C -0.679 174.115 174.900 -0.176 0.000 1.003 114 G CA -0.568 44.505 45.100 -0.046 0.000 0.666 114 G HN 0.562 nan 8.290 nan 0.000 0.506 115 Y N 0.670 120.970 120.300 0.001 0.000 2.512 115 Y HA 0.634 5.184 4.550 0.000 0.000 0.348 115 Y C 0.491 176.388 175.900 -0.005 0.000 0.990 115 Y CA -0.222 57.869 58.100 -0.015 0.000 1.033 115 Y CB 2.324 40.758 38.460 -0.043 0.000 1.259 115 Y HN 0.258 nan 8.280 nan 0.000 0.461 116 T N 0.439 115.088 114.554 0.158 0.000 2.856 116 T HA 0.519 4.869 4.350 0.000 0.000 0.283 116 T C -0.927 173.822 174.700 0.081 0.000 1.008 116 T CA -0.851 61.305 62.100 0.094 0.000 0.997 116 T CB 1.575 70.476 68.868 0.054 0.000 0.992 116 T HN 0.440 nan 8.240 nan 0.000 0.454 117 L N 3.165 124.423 121.223 0.058 0.000 2.410 117 L HA 0.568 4.908 4.340 0.000 0.000 0.273 117 L C 0.786 177.675 176.870 0.031 0.000 1.152 117 L CA 0.159 55.022 54.840 0.038 0.000 0.855 117 L CB -0.361 41.722 42.059 0.040 0.000 1.129 117 L HN 1.034 nan 8.230 nan 0.000 0.463 118 A N 3.781 126.615 122.820 0.022 0.000 2.387 118 A HA 0.115 4.435 4.320 0.000 0.000 0.251 118 A C 1.015 178.608 177.584 0.015 0.000 1.113 118 A CA 0.193 52.240 52.037 0.017 0.000 0.794 118 A CB -0.012 18.994 19.000 0.011 0.000 1.069 118 A HN 0.861 nan 8.150 nan 0.000 0.506 119 D N 0.205 120.612 120.400 0.012 0.000 2.144 119 D HA -0.158 4.482 4.640 0.000 0.000 0.200 119 D C 1.401 177.706 176.300 0.009 0.000 0.978 119 D CA 1.764 55.770 54.000 0.010 0.000 0.833 119 D CB -0.367 40.437 40.800 0.008 0.000 0.961 119 D HN 0.746 nan 8.370 nan 0.000 0.470 120 N N 0.564 119.268 118.700 0.007 0.000 2.573 120 N HA -0.065 4.675 4.740 0.000 0.000 0.187 120 N C 1.458 176.972 175.510 0.006 0.000 1.107 120 N CA 1.199 54.252 53.050 0.005 0.000 0.918 120 N CB -0.668 37.819 38.487 0.001 0.000 0.966 120 N HN 0.165 nan 8.380 nan 0.000 0.448 121 G N -0.429 108.378 108.800 0.010 0.000 2.187 121 G HA2 -0.377 3.583 3.960 0.000 0.000 0.261 121 G HA3 -0.377 3.583 3.960 0.000 0.000 0.261 121 G C 0.749 175.655 174.900 0.010 0.000 1.000 121 G CA 1.097 46.206 45.100 0.016 0.000 0.718 121 G HN 0.569 nan 8.290 nan 0.000 0.519 122 K N -0.504 119.895 120.400 -0.002 0.000 2.354 122 K HA 0.560 4.880 4.320 0.000 0.000 0.210 122 K C 1.546 178.126 176.600 -0.033 0.000 1.184 122 K CA 0.384 56.662 56.287 -0.016 0.000 0.880 122 K CB 0.320 32.810 32.500 -0.016 0.000 1.328 122 K HN 0.512 nan 8.250 nan 0.000 0.466 123 A N 1.353 124.157 122.820 -0.026 0.000 2.366 123 A HA 0.293 4.613 4.320 0.000 0.000 0.249 123 A C -0.228 177.338 177.584 -0.030 0.000 1.084 123 A CA -0.208 51.810 52.037 -0.033 0.000 0.794 123 A CB 0.187 19.179 19.000 -0.014 0.000 1.034 123 A HN 0.435 nan 8.150 nan 0.000 0.491 124 c N 2.696 121.269 118.600 -0.046 0.000 2.298 124 c HA 0.510 5.080 4.570 0.000 0.000 0.323 124 c C -0.161 174.027 174.090 0.163 0.000 1.284 124 c CA -0.658 55.666 56.329 -0.007 0.000 1.577 124 c CB -0.371 41.986 42.510 -0.254 0.000 2.249 124 c HN 0.573 nan 8.230 nan 0.000 0.497 125 I N 5.166 125.846 120.570 0.183 0.000 2.321 125 I HA 0.325 4.495 4.170 0.000 0.000 0.291 125 I C -2.253 173.930 176.117 0.110 0.000 0.998 125 I CA -3.014 58.369 61.300 0.137 0.000 1.227 125 I CB 0.924 38.958 38.000 0.055 0.000 1.368 125 I HN 0.269 nan 8.210 nan 0.000 0.466 126 P HA 0.111 nan 4.420 nan 0.000 0.271 126 P C 1.073 178.268 177.300 -0.176 0.000 1.220 126 P CA -0.021 62.882 63.100 -0.330 0.000 0.768 126 P CB 0.504 32.002 31.700 -0.338 0.000 0.848 127 T N 0.273 114.725 114.554 -0.170 0.000 2.985 127 T HA 0.170 4.520 4.350 0.000 0.000 0.266 127 T C 0.923 175.570 174.700 -0.089 0.000 1.076 127 T CA 0.829 62.875 62.100 -0.089 0.000 1.135 127 T CB -0.393 68.442 68.868 -0.056 0.000 0.890 127 T HN 0.478 nan 8.240 nan 0.000 0.480 128 G N 1.294 110.022 108.800 -0.121 0.000 2.788 128 G HA2 0.644 4.604 3.960 0.000 0.000 0.293 128 G HA3 0.644 4.604 3.960 0.000 0.000 0.293 128 G C -3.047 171.774 174.900 -0.132 0.000 1.392 128 G CA -1.445 43.597 45.100 -0.096 0.000 0.810 128 G HN 0.138 nan 8.290 nan 0.000 0.508 129 P HA 0.249 nan 4.420 nan 0.000 0.274 129 P C -0.945 176.263 177.300 -0.153 0.000 1.246 129 P CA -0.080 62.867 63.100 -0.254 0.000 0.795 129 P CB 0.193 31.709 31.700 -0.306 0.000 1.006 130 Y N -2.972 117.292 120.300 -0.060 0.000 3.108 130 Y HA -0.172 4.378 4.550 0.000 0.000 0.208 130 Y C -1.303 174.551 175.900 -0.077 0.000 1.245 130 Y CA -0.259 57.810 58.100 -0.051 0.000 1.171 130 Y CB -2.967 35.474 38.460 -0.032 0.000 1.331 130 Y HN 0.391 nan 8.280 nan 0.000 0.534 131 P HA 0.209 nan 4.420 nan 0.000 0.272 131 P C 0.570 177.869 177.300 -0.002 0.000 1.240 131 P CA -0.051 62.938 63.100 -0.185 0.000 0.791 131 P CB 0.687 32.035 31.700 -0.587 0.000 0.978 132 C N -1.400 117.944 119.300 0.074 0.000 2.703 132 C HA 0.530 4.990 4.460 0.000 0.000 0.411 132 C C 1.696 176.802 174.990 0.192 0.000 1.290 132 C CA 0.434 59.543 59.018 0.151 0.000 2.054 132 C CB -1.052 26.787 27.740 0.165 0.000 2.732 132 C HN 1.006 nan 8.230 nan 0.000 0.650 133 G N 1.652 110.529 108.800 0.128 0.000 2.180 133 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 133 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 133 G C -0.045 174.912 174.900 0.096 0.000 0.989 133 G CA 0.591 45.751 45.100 0.101 0.000 0.692 133 G HN 0.900 nan 8.290 nan 0.000 0.526 134 K N 0.550 121.014 120.400 0.107 0.000 2.185 134 K HA 0.386 4.706 4.320 0.000 0.000 0.269 134 K C 0.632 177.279 176.600 0.078 0.000 0.987 134 K CA -0.455 55.885 56.287 0.088 0.000 0.865 134 K CB 1.337 33.886 32.500 0.081 0.000 1.090 134 K HN 0.479 nan 8.250 nan 0.000 0.450 135 Q N 0.527 120.364 119.800 0.060 0.000 2.327 135 Q HA 0.076 4.416 4.340 0.000 0.000 0.254 135 Q C 0.323 176.365 176.000 0.069 0.000 0.952 135 Q CA 0.081 55.919 55.803 0.058 0.000 0.884 135 Q CB 0.657 29.419 28.738 0.040 0.000 1.224 135 Q HN 0.558 nan 8.270 nan 0.000 0.422 136 T N -0.047 114.559 114.554 0.087 0.000 3.389 136 T HA 0.271 4.621 4.350 0.000 0.000 0.238 136 T C 0.721 175.468 174.700 0.078 0.000 1.178 136 T CA -0.205 61.967 62.100 0.119 0.000 1.117 136 T CB -0.422 68.566 68.868 0.200 0.000 1.177 136 T HN 0.469 nan 8.240 nan 0.000 0.653 137 L N -0.232 121.021 121.223 0.049 0.000 2.552 137 L HA 0.282 4.622 4.340 0.000 0.000 0.227 137 L C 1.006 177.891 176.870 0.026 0.000 1.146 137 L CA 0.379 55.239 54.840 0.033 0.000 0.858 137 L CB -0.227 41.846 42.059 0.024 0.000 0.969 137 L HN 0.349 nan 8.230 nan 0.000 0.451 138 E N 0.000 120.215 120.200 0.026 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.408 56.400 0.014 0.000 0.976 138 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440