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 1ioe_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE L 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 0.000 176.606 176.600 0.010 0.000 0.988 87 K CA 0.000 56.293 56.287 0.011 0.000 0.838 87 K CB 0.000 32.505 32.500 0.008 0.000 1.064 88 L N 1.831 123.060 121.223 0.011 0.000 1.989 88 L HA -0.125 4.215 4.340 0.000 0.000 0.641 88 L C -0.244 176.634 176.870 0.014 0.000 1.008 88 L CA 0.113 54.959 54.840 0.009 0.000 1.343 88 L CB -1.010 41.053 42.059 0.006 0.000 2.115 88 L HN 0.839 nan 8.230 nan 0.000 1.011 89 c N 1.514 120.125 118.600 0.018 0.000 2.546 89 c HA 0.061 4.631 4.570 0.000 0.000 0.275 89 c C 2.072 176.174 174.090 0.019 0.000 1.393 89 c CA 0.814 57.160 56.329 0.027 0.000 1.703 89 c CB -1.510 41.025 42.510 0.042 0.000 1.710 89 c HN 0.890 nan 8.230 nan 0.000 0.581 90 S N 0.061 115.767 115.700 0.011 0.000 2.441 90 S HA 0.012 4.483 4.470 0.000 0.000 0.224 90 S C 1.870 176.475 174.600 0.007 0.000 1.043 90 S CA 0.265 58.470 58.200 0.008 0.000 0.948 90 S CB -0.145 63.057 63.200 0.004 0.000 0.810 90 S HN 0.457 nan 8.310 nan 0.000 0.504 91 L N 1.808 123.035 121.223 0.007 0.000 1.970 91 L HA -0.028 4.312 4.340 0.000 0.000 0.212 91 L C 0.417 177.290 176.870 0.005 0.000 1.071 91 L CA 2.133 56.976 54.840 0.005 0.000 0.751 91 L CB -0.630 41.432 42.059 0.005 0.000 0.889 91 L HN 0.346 nan 8.230 nan 0.000 0.432 92 D N -2.130 118.274 120.400 0.006 0.000 3.449 92 D HA 0.081 4.721 4.640 0.000 0.000 0.262 92 D C 0.049 176.353 176.300 0.006 0.000 1.343 92 D CA -0.039 53.963 54.000 0.004 0.000 0.787 92 D CB -0.376 40.424 40.800 0.001 0.000 1.412 92 D HN 0.204 nan 8.370 nan 0.000 0.652 93 N N 1.504 120.212 118.700 0.012 0.000 2.721 93 N HA -0.214 4.526 4.740 0.000 0.000 0.249 93 N C 1.109 176.632 175.510 0.022 0.000 1.072 93 N CA 1.982 55.044 53.050 0.021 0.000 0.710 93 N CB -1.023 37.470 38.487 0.010 0.000 0.993 93 N HN 0.765 nan 8.380 nan 0.000 0.547 94 G N -0.042 108.770 108.800 0.021 0.000 2.180 94 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 94 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 94 G C 0.475 175.383 174.900 0.012 0.000 0.989 94 G CA 1.175 46.287 45.100 0.020 0.000 0.692 94 G HN 1.198 nan 8.290 nan 0.000 0.526 95 D N -2.901 117.502 120.400 0.006 0.000 3.099 95 D HA -0.195 4.445 4.640 0.000 0.000 0.213 95 D C 1.069 177.364 176.300 -0.008 0.000 1.121 95 D CA 1.304 55.303 54.000 -0.002 0.000 0.951 95 D CB -1.651 39.148 40.800 -0.000 0.000 1.102 95 D HN 0.783 nan 8.370 nan 0.000 0.423 96 c N -0.788 117.808 118.600 -0.006 0.000 2.827 96 c HA 0.291 4.861 4.570 0.000 0.000 0.287 96 c C 1.949 176.011 174.090 -0.047 0.000 1.497 96 c CA -0.018 56.299 56.329 -0.019 0.000 2.161 96 c CB 0.132 42.638 42.510 -0.006 0.000 2.120 96 c HN 0.381 nan 8.230 nan 0.000 0.676 97 D N -2.219 118.131 120.400 -0.084 0.000 2.626 97 D HA 0.112 4.752 4.640 0.000 0.000 0.274 97 D C 1.369 177.549 176.300 -0.200 0.000 1.045 97 D CA 0.665 54.590 54.000 -0.125 0.000 0.925 97 D CB 0.236 40.955 40.800 -0.135 0.000 1.260 97 D HN 0.617 nan 8.370 nan 0.000 0.490 98 Q N -0.818 118.826 119.800 -0.261 0.000 3.065 98 Q HA 0.286 4.626 4.340 0.000 0.000 0.208 98 Q C -0.379 175.452 176.000 -0.282 0.000 1.163 98 Q CA -0.687 54.851 55.803 -0.440 0.000 0.338 98 Q CB 0.141 28.395 28.738 -0.807 0.000 5.725 98 Q HN -0.046 nan 8.270 nan 0.000 0.301 99 F N 1.220 121.119 119.950 -0.085 0.000 2.629 99 F HA 0.064 4.591 4.527 0.000 0.000 0.377 99 F C 0.373 176.154 175.800 -0.032 0.000 1.101 99 F CA -0.518 57.445 58.000 -0.062 0.000 1.301 99 F CB 0.201 39.121 39.000 -0.132 0.000 1.062 99 F HN 0.221 nan 8.300 nan 0.000 0.583 100 c N 4.111 122.869 118.600 0.263 0.000 2.482 100 c HA 0.718 5.288 4.570 0.000 0.000 0.317 100 c C -0.513 173.827 174.090 0.417 0.000 1.197 100 c CA -0.273 56.186 56.329 0.217 0.000 1.432 100 c CB -0.044 42.545 42.510 0.132 0.000 2.062 100 c HN 0.837 nan 8.230 nan 0.000 0.471 101 H N 1.416 120.512 119.070 0.043 0.000 2.908 101 H HA 0.657 5.213 4.556 0.000 0.000 0.350 101 H C -0.930 174.407 175.328 0.016 0.000 1.217 101 H CA -0.572 55.490 56.048 0.023 0.000 1.168 101 H CB 1.379 31.149 29.762 0.013 0.000 1.891 101 H HN 0.678 nan 8.280 nan 0.000 0.566 102 E N 0.404 120.646 120.200 0.071 0.000 2.266 102 E HA 0.206 4.556 4.350 0.000 0.000 0.268 102 E C -0.810 175.808 176.600 0.031 0.000 0.879 102 E CA -0.605 55.816 56.400 0.036 0.000 0.762 102 E CB 2.580 32.279 29.700 -0.003 0.000 1.199 102 E HN 0.407 nan 8.360 nan 0.000 0.422 103 E N 3.912 124.131 120.200 0.031 0.000 2.969 103 E HA -0.032 4.318 4.350 0.000 0.000 0.213 103 E C -0.062 176.546 176.600 0.013 0.000 1.107 103 E CA -0.125 56.290 56.400 0.025 0.000 1.007 103 E CB 0.129 29.847 29.700 0.030 0.000 1.326 103 E HN 0.630 nan 8.360 nan 0.000 0.432 104 Q N 1.496 121.299 119.800 0.006 0.000 2.178 104 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 104 Q C -0.335 175.667 176.000 0.003 0.000 0.782 104 Q CA 2.463 58.267 55.803 0.002 0.000 1.422 104 Q CB -2.015 26.724 28.738 0.001 0.000 1.967 104 Q HN 0.755 nan 8.270 nan 0.000 0.593 105 N N -3.011 115.693 118.700 0.007 0.000 2.143 105 N HA 0.096 4.837 4.740 0.000 0.000 0.294 105 N C -0.061 175.455 175.510 0.010 0.000 0.929 105 N CA 0.316 53.370 53.050 0.007 0.000 0.723 105 N CB 0.371 38.862 38.487 0.007 0.000 1.981 105 N HN 0.056 nan 8.380 nan 0.000 0.854 106 S N 0.746 116.455 115.700 0.014 0.000 2.671 106 S HA 0.679 5.149 4.470 0.000 0.000 0.299 106 S C -0.369 174.247 174.600 0.027 0.000 1.116 106 S CA -0.596 57.615 58.200 0.018 0.000 0.912 106 S CB 2.579 65.789 63.200 0.017 0.000 1.130 106 S HN 0.267 nan 8.310 nan 0.000 0.501 107 V N -0.048 119.884 119.914 0.030 0.000 2.644 107 V HA 0.842 4.962 4.120 0.000 0.000 0.295 107 V C -0.704 175.419 176.094 0.049 0.000 1.053 107 V CA -0.445 61.882 62.300 0.045 0.000 0.987 107 V CB 1.111 32.959 31.823 0.041 0.000 1.006 107 V HN 0.492 nan 8.190 nan 0.000 0.472 108 V N 3.678 123.635 119.914 0.071 0.000 2.443 108 V HA 0.375 4.495 4.120 0.000 0.000 0.293 108 V C 0.084 176.213 176.094 0.058 0.000 1.021 108 V CA -0.338 61.997 62.300 0.058 0.000 0.848 108 V CB 1.224 33.083 31.823 0.060 0.000 0.998 108 V HN 1.185 nan 8.190 nan 0.000 0.424 109 c N 3.801 122.422 118.600 0.036 0.000 2.398 109 c HA 0.889 5.459 4.570 0.000 0.000 0.364 109 c C 0.818 174.922 174.090 0.024 0.000 1.219 109 c CA -0.271 56.077 56.329 0.031 0.000 2.312 109 c CB 0.924 43.442 42.510 0.013 0.000 2.428 109 c HN 1.043 nan 8.230 nan 0.000 0.564 110 S N 0.125 115.855 115.700 0.051 0.000 2.656 110 S HA 0.837 5.307 4.470 0.000 0.000 0.273 110 S C -1.179 173.496 174.600 0.125 0.000 1.168 110 S CA -0.648 57.607 58.200 0.091 0.000 0.817 110 S CB 0.802 64.048 63.200 0.076 0.000 1.146 110 S HN 0.866 nan 8.310 nan 0.000 0.475 111 c N 0.838 119.531 118.600 0.154 0.000 2.994 111 c HA 0.958 5.528 4.570 0.000 0.000 0.304 111 c C 0.841 175.056 174.090 0.208 0.000 1.273 111 c CA -0.558 55.753 56.329 -0.030 0.000 1.537 111 c CB 0.902 43.349 42.510 -0.105 0.000 2.001 111 c HN 1.285 nan 8.230 nan 0.000 0.471 112 A N 1.063 123.905 122.820 0.036 0.000 2.406 112 A HA 0.539 4.859 4.320 0.000 0.000 0.243 112 A C 0.103 177.878 177.584 0.318 0.000 1.082 112 A CA -0.121 52.097 52.037 0.301 0.000 0.786 112 A CB 0.076 19.166 19.000 0.150 0.000 1.029 112 A HN 0.907 nan 8.150 nan 0.000 0.495 113 R N 0.513 121.160 120.500 0.246 0.000 2.523 113 R HA 0.341 4.681 4.340 0.000 0.000 0.281 113 R C 1.216 177.618 176.300 0.169 0.000 0.969 113 R CA 1.183 57.385 56.100 0.170 0.000 1.093 113 R CB -0.714 29.655 30.300 0.115 0.000 0.917 113 R HN 1.869 nan 8.270 nan 0.000 0.408 114 G N -0.027 108.833 108.800 0.101 0.000 2.176 114 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 114 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 114 G C -0.597 174.233 174.900 -0.116 0.000 0.986 114 G CA -0.336 44.755 45.100 -0.015 0.000 0.643 114 G HN 0.501 nan 8.290 nan 0.000 0.522 115 Y N 0.274 120.584 120.300 0.016 0.000 2.630 115 Y HA 0.700 5.250 4.550 0.000 0.000 0.337 115 Y C 0.581 176.486 175.900 0.007 0.000 1.051 115 Y CA 0.028 58.129 58.100 0.002 0.000 1.121 115 Y CB 2.405 40.857 38.460 -0.013 0.000 1.299 115 Y HN 0.361 nan 8.280 nan 0.000 0.498 116 T N 0.012 114.683 114.554 0.194 0.000 2.991 116 T HA 0.402 4.752 4.350 0.000 0.000 0.303 116 T C -1.399 173.355 174.700 0.090 0.000 1.015 116 T CA -0.800 61.363 62.100 0.105 0.000 1.007 116 T CB 1.202 70.104 68.868 0.057 0.000 1.034 116 T HN 0.453 nan 8.240 nan 0.000 0.446 117 L N 3.783 125.043 121.223 0.061 0.000 2.500 117 L HA 0.583 4.923 4.340 0.000 0.000 0.272 117 L C 0.923 177.811 176.870 0.029 0.000 1.149 117 L CA 0.348 55.210 54.840 0.037 0.000 0.897 117 L CB -0.616 41.459 42.059 0.027 0.000 1.178 117 L HN 1.041 nan 8.230 nan 0.000 0.473 118 A N 4.112 126.946 122.820 0.024 0.000 2.307 118 A HA 0.081 4.401 4.320 0.000 0.000 0.271 118 A C 1.060 178.651 177.584 0.013 0.000 1.188 118 A CA 0.479 52.527 52.037 0.018 0.000 0.810 118 A CB -0.044 18.965 19.000 0.015 0.000 1.123 118 A HN 0.868 nan 8.150 nan 0.000 0.509 119 D N -0.004 120.402 120.400 0.010 0.000 2.084 119 D HA -0.164 4.477 4.640 0.000 0.000 0.194 119 D C 1.555 177.860 176.300 0.007 0.000 0.990 119 D CA 2.058 56.063 54.000 0.008 0.000 0.826 119 D CB -0.317 40.486 40.800 0.006 0.000 0.971 119 D HN 0.743 nan 8.370 nan 0.000 0.453 120 N N 0.417 119.120 118.700 0.005 0.000 2.651 120 N HA -0.063 4.677 4.740 0.000 0.000 0.193 120 N C 1.285 176.798 175.510 0.005 0.000 1.149 120 N CA 1.152 54.205 53.050 0.004 0.000 0.933 120 N CB -0.726 37.762 38.487 0.002 0.000 0.974 120 N HN 0.220 nan 8.380 nan 0.000 0.448 121 G N -0.516 108.288 108.800 0.006 0.000 2.225 121 G HA2 -0.366 3.595 3.960 0.000 0.000 0.267 121 G HA3 -0.366 3.595 3.960 0.000 0.000 0.267 121 G C 0.671 175.573 174.900 0.004 0.000 1.024 121 G CA 1.051 46.156 45.100 0.007 0.000 0.784 121 G HN 0.576 nan 8.290 nan 0.000 0.507 122 K N -0.916 119.484 120.400 -0.001 0.000 2.485 122 K HA 0.541 4.861 4.320 0.000 0.000 0.200 122 K C 1.565 178.151 176.600 -0.023 0.000 1.344 122 K CA 0.369 56.651 56.287 -0.009 0.000 0.948 122 K CB 0.451 32.947 32.500 -0.007 0.000 1.454 122 K HN 0.496 nan 8.250 nan 0.000 0.502 123 A N 1.067 123.876 122.820 -0.018 0.000 2.296 123 A HA 0.432 4.753 4.320 0.000 0.000 0.264 123 A C -0.145 177.425 177.584 -0.023 0.000 1.097 123 A CA -0.234 51.788 52.037 -0.025 0.000 0.811 123 A CB 0.322 19.317 19.000 -0.009 0.000 1.072 123 A HN 0.372 nan 8.150 nan 0.000 0.495 124 c N -0.549 118.034 118.600 -0.028 0.000 2.779 124 c HA 0.806 5.376 4.570 0.000 0.000 0.314 124 c C -0.389 173.784 174.090 0.138 0.000 1.231 124 c CA -0.310 56.027 56.329 0.014 0.000 1.652 124 c CB 0.613 43.013 42.510 -0.184 0.000 2.198 124 c HN 0.678 nan 8.230 nan 0.000 0.483 125 I N 1.593 122.315 120.570 0.254 0.000 2.722 125 I HA 0.384 4.554 4.170 0.000 0.000 0.295 125 I C -2.654 173.535 176.117 0.119 0.000 1.161 125 I CA -1.778 59.633 61.300 0.185 0.000 1.032 125 I CB 2.139 40.182 38.000 0.072 0.000 1.244 125 I HN 0.285 nan 8.210 nan 0.000 0.421 126 P HA 0.186 nan 4.420 nan 0.000 0.273 126 P C 0.318 177.508 177.300 -0.184 0.000 1.250 126 P CA -0.100 62.800 63.100 -0.332 0.000 0.793 126 P CB 0.751 32.269 31.700 -0.304 0.000 1.011 127 T N -3.396 111.036 114.554 -0.202 0.000 3.125 127 T HA 0.305 4.655 4.350 0.000 0.000 0.252 127 T C 0.950 175.582 174.700 -0.114 0.000 0.981 127 T CA 0.269 62.299 62.100 -0.117 0.000 1.069 127 T CB -0.714 68.102 68.868 -0.086 0.000 1.091 127 T HN 0.397 nan 8.240 nan 0.000 0.460 128 G N 1.898 110.616 108.800 -0.136 0.000 2.531 128 G HA2 0.569 4.529 3.960 0.000 0.000 0.313 128 G HA3 0.569 4.529 3.960 0.000 0.000 0.313 128 G C -1.671 173.122 174.900 -0.178 0.000 1.238 128 G CA -1.245 43.785 45.100 -0.117 0.000 0.994 128 G HN 0.223 nan 8.290 nan 0.000 0.493 129 P HA 0.132 nan 4.420 nan 0.000 0.255 129 P C -0.942 175.911 177.300 -0.745 0.000 1.248 129 P CA 0.438 63.263 63.100 -0.457 0.000 0.807 129 P CB 0.359 31.757 31.700 -0.504 0.000 1.150 130 Y N 1.956 122.216 120.300 -0.066 0.000 2.584 130 Y HA 0.331 4.881 4.550 0.001 0.000 0.358 130 Y C -1.977 173.875 175.900 -0.081 0.000 1.028 130 Y CA -3.197 54.869 58.100 -0.057 0.000 1.148 130 Y CB 0.376 38.815 38.460 -0.035 0.000 1.126 130 Y HN -0.005 nan 8.280 nan 0.000 0.658 131 P HA 0.185 nan 4.420 nan 0.000 0.280 131 P C 0.149 177.459 177.300 0.015 0.000 1.244 131 P CA -0.268 62.736 63.100 -0.160 0.000 0.784 131 P CB 1.135 32.577 31.700 -0.431 0.000 0.913 132 C N 0.781 120.124 119.300 0.072 0.000 2.634 132 C HA 0.499 4.959 4.460 0.000 0.000 0.417 132 C C 1.571 176.678 174.990 0.195 0.000 1.334 132 C CA 0.618 59.720 59.018 0.141 0.000 1.829 132 C CB -1.147 26.686 27.740 0.155 0.000 2.665 132 C HN 1.040 nan 8.230 nan 0.000 0.614 133 G N 2.375 111.249 108.800 0.123 0.000 2.176 133 G HA2 -0.169 3.791 3.960 0.000 0.000 0.253 133 G HA3 -0.169 3.791 3.960 0.000 0.000 0.253 133 G C -0.132 174.822 174.900 0.090 0.000 0.979 133 G CA 0.378 45.537 45.100 0.097 0.000 0.641 133 G HN 0.853 nan 8.290 nan 0.000 0.530 134 K N 1.093 121.556 120.400 0.105 0.000 2.206 134 K HA 0.391 4.711 4.320 0.000 0.000 0.264 134 K C 0.412 177.059 176.600 0.079 0.000 0.967 134 K CA -0.540 55.800 56.287 0.089 0.000 0.844 134 K CB 1.376 33.933 32.500 0.095 0.000 1.099 134 K HN 0.482 nan 8.250 nan 0.000 0.441 135 Q N 1.365 121.200 119.800 0.059 0.000 2.255 135 Q HA 0.012 4.353 4.340 0.000 0.000 0.280 135 Q C 0.075 176.117 176.000 0.070 0.000 1.068 135 Q CA 0.274 56.109 55.803 0.052 0.000 0.911 135 Q CB -0.057 28.702 28.738 0.036 0.000 1.157 135 Q HN 0.496 nan 8.270 nan 0.000 0.380 136 T N 1.786 116.392 114.554 0.086 0.000 3.121 136 T HA 0.271 4.621 4.350 0.000 0.000 0.256 136 T C 0.233 174.984 174.700 0.085 0.000 0.942 136 T CA -0.192 61.987 62.100 0.131 0.000 1.158 136 T CB -0.287 68.663 68.868 0.136 0.000 0.963 136 T HN 0.337 nan 8.240 nan 0.000 0.660 137 L N 0.000 121.264 121.223 0.068 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.867 54.840 0.044 0.000 0.813 137 L CB 0.000 42.077 42.059 0.031 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502