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 1iqj_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 0.000 176.604 176.600 0.006 0.000 0.988 87 K CA 0.000 56.292 56.287 0.009 0.000 0.838 87 K CB 0.000 32.506 32.500 0.010 0.000 1.064 88 L N 1.338 122.564 121.223 0.006 0.000 2.443 88 L HA -0.113 4.227 4.340 0.000 0.000 0.645 88 L C -0.580 176.289 176.870 -0.002 0.000 1.007 88 L CA 0.249 55.090 54.840 0.002 0.000 1.350 88 L CB -1.107 40.952 42.059 0.001 0.000 2.011 88 L HN 0.736 nan 8.230 nan 0.000 0.954 89 c N 2.525 121.122 118.600 -0.005 0.000 2.524 89 c HA 0.236 4.807 4.570 0.000 0.000 0.301 89 c C 1.896 175.977 174.090 -0.016 0.000 1.296 89 c CA 0.646 56.966 56.329 -0.015 0.000 1.683 89 c CB -1.513 40.979 42.510 -0.029 0.000 1.764 89 c HN 0.888 nan 8.230 nan 0.000 0.597 90 S N -0.347 115.348 115.700 -0.009 0.000 2.514 90 S HA 0.046 4.516 4.470 0.000 0.000 0.223 90 S C 1.738 176.334 174.600 -0.007 0.000 1.046 90 S CA -0.103 58.092 58.200 -0.008 0.000 0.914 90 S CB -0.030 63.166 63.200 -0.005 0.000 0.807 90 S HN 0.482 nan 8.310 nan 0.000 0.497 91 L N 2.533 123.752 121.223 -0.006 0.000 1.943 91 L HA 0.031 4.371 4.340 0.000 0.000 0.215 91 L C 0.329 177.195 176.870 -0.007 0.000 1.074 91 L CA 2.273 57.110 54.840 -0.005 0.000 0.759 91 L CB -0.629 41.428 42.059 -0.004 0.000 0.888 91 L HN 0.322 nan 8.230 nan 0.000 0.433 92 D N -1.540 118.855 120.400 -0.008 0.000 2.968 92 D HA 0.107 4.747 4.640 0.000 0.000 0.301 92 D C 0.244 176.536 176.300 -0.014 0.000 1.226 92 D CA -0.014 53.980 54.000 -0.010 0.000 0.746 92 D CB -0.393 40.401 40.800 -0.009 0.000 1.278 92 D HN 0.317 nan 8.370 nan 0.000 0.544 93 N N 1.776 120.467 118.700 -0.015 0.000 2.681 93 N HA -0.238 4.502 4.740 0.000 0.000 0.250 93 N C 1.118 176.616 175.510 -0.019 0.000 1.133 93 N CA 2.051 55.089 53.050 -0.020 0.000 0.732 93 N CB -0.946 37.527 38.487 -0.023 0.000 1.107 93 N HN 0.762 nan 8.380 nan 0.000 0.559 94 G N -0.483 108.309 108.800 -0.013 0.000 2.155 94 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 94 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 94 G C 0.464 175.360 174.900 -0.008 0.000 0.983 94 G CA 0.895 45.990 45.100 -0.008 0.000 0.676 94 G HN 1.030 nan 8.290 nan 0.000 0.528 95 D N -2.651 117.742 120.400 -0.011 0.000 2.911 95 D HA -0.204 4.437 4.640 0.000 0.000 0.199 95 D C 0.951 177.241 176.300 -0.017 0.000 1.041 95 D CA 1.342 55.335 54.000 -0.012 0.000 1.013 95 D CB -1.760 39.036 40.800 -0.007 0.000 1.093 95 D HN 0.915 nan 8.370 nan 0.000 0.431 96 c N 0.089 118.677 118.600 -0.020 0.000 2.705 96 c HA 0.207 4.777 4.570 0.000 0.000 0.382 96 c C 1.967 176.027 174.090 -0.049 0.000 1.322 96 c CA -0.375 55.937 56.329 -0.028 0.000 2.290 96 c CB 0.577 43.072 42.510 -0.024 0.000 2.650 96 c HN 0.270 nan 8.230 nan 0.000 0.695 97 D N -0.829 119.528 120.400 -0.073 0.000 2.162 97 D HA 0.001 4.642 4.640 0.000 0.000 0.205 97 D C 1.691 177.895 176.300 -0.159 0.000 0.964 97 D CA 1.347 55.286 54.000 -0.103 0.000 0.847 97 D CB 0.225 40.959 40.800 -0.111 0.000 0.988 97 D HN 0.705 nan 8.370 nan 0.000 0.480 98 Q N -1.200 118.470 119.800 -0.217 0.000 2.282 98 Q HA 0.209 4.550 4.340 0.000 0.000 0.193 98 Q C 0.006 175.915 176.000 -0.152 0.000 0.742 98 Q CA -0.652 54.959 55.803 -0.320 0.000 0.560 98 Q CB 0.101 28.429 28.738 -0.683 0.000 2.766 98 Q HN -0.014 nan 8.270 nan 0.000 0.318 99 F N 0.946 120.827 119.950 -0.115 0.000 2.527 99 F HA 0.255 4.782 4.527 0.000 0.000 0.316 99 F C 0.377 176.069 175.800 -0.180 0.000 1.258 99 F CA -1.288 56.628 58.000 -0.140 0.000 1.314 99 F CB 0.333 39.280 39.000 -0.088 0.000 1.200 99 F HN 0.276 nan 8.300 nan 0.000 0.577 100 c N 1.207 119.725 118.600 -0.137 0.000 3.006 100 c HA 0.539 5.110 4.570 0.000 0.000 0.359 100 c C -1.605 172.150 174.090 -0.558 0.000 1.103 100 c CA -0.415 55.783 56.329 -0.218 0.000 1.286 100 c CB 0.659 43.102 42.510 -0.111 0.000 1.694 100 c HN 0.772 nan 8.230 nan 0.000 0.511 101 H N 2.763 121.850 119.070 0.029 0.000 2.877 101 H HA 0.272 4.828 4.556 0.000 0.000 0.347 101 H C -0.828 174.505 175.328 0.008 0.000 1.042 101 H CA -0.302 55.752 56.048 0.009 0.000 1.276 101 H CB 1.792 31.556 29.762 0.004 0.000 1.681 101 H HN 0.669 nan 8.280 nan 0.000 0.521 102 E N 2.434 122.701 120.200 0.111 0.000 1.892 102 E HA 0.070 4.420 4.350 0.000 0.000 0.271 102 E C -0.342 176.295 176.600 0.061 0.000 1.146 102 E CA -0.172 56.266 56.400 0.064 0.000 1.096 102 E CB 0.424 30.147 29.700 0.038 0.000 1.155 102 E HN 0.418 nan 8.360 nan 0.000 0.458 103 E N 3.689 123.926 120.200 0.062 0.000 2.292 103 E HA -0.115 4.235 4.350 0.000 0.000 0.265 103 E C 0.706 177.320 176.600 0.024 0.000 1.093 103 E CA 0.207 56.630 56.400 0.037 0.000 0.922 103 E CB 0.140 29.859 29.700 0.032 0.000 1.001 103 E HN 0.466 nan 8.360 nan 0.000 0.444 104 Q N 2.658 122.468 119.800 0.017 0.000 2.286 104 Q HA -0.454 3.886 4.340 0.000 0.000 0.417 104 Q C 0.936 176.943 176.000 0.013 0.000 0.587 104 Q CA 2.111 57.922 55.803 0.012 0.000 0.976 104 Q CB -1.211 27.532 28.738 0.008 0.000 2.322 104 Q HN 0.663 nan 8.270 nan 0.000 0.927 105 N N 1.396 120.103 118.700 0.012 0.000 2.173 105 N HA 0.032 4.772 4.740 0.000 0.000 0.184 105 N C 0.588 176.106 175.510 0.013 0.000 1.025 105 N CA 1.339 54.396 53.050 0.011 0.000 0.852 105 N CB -0.110 38.382 38.487 0.008 0.000 0.998 105 N HN 0.361 nan 8.380 nan 0.000 0.427 106 S N -0.116 115.593 115.700 0.016 0.000 2.690 106 S HA 0.490 4.960 4.470 0.000 0.000 0.285 106 S C -0.438 174.177 174.600 0.026 0.000 1.135 106 S CA -0.745 57.466 58.200 0.018 0.000 1.020 106 S CB 2.064 65.274 63.200 0.017 0.000 1.159 106 S HN 0.108 nan 8.310 nan 0.000 0.534 107 V N 1.175 121.106 119.914 0.027 0.000 2.667 107 V HA 0.766 4.887 4.120 0.000 0.000 0.308 107 V C -1.384 174.737 176.094 0.046 0.000 1.048 107 V CA -0.346 61.976 62.300 0.036 0.000 0.928 107 V CB 1.654 33.491 31.823 0.023 0.000 1.004 107 V HN 0.537 nan 8.190 nan 0.000 0.444 108 V N 5.885 125.842 119.914 0.073 0.000 2.525 108 V HA 0.419 4.540 4.120 0.000 0.000 0.299 108 V C -0.071 176.090 176.094 0.112 0.000 1.034 108 V CA -0.597 61.755 62.300 0.085 0.000 0.863 108 V CB 1.528 33.406 31.823 0.092 0.000 0.999 108 V HN 1.100 nan 8.190 nan 0.000 0.423 109 c N 3.336 121.986 118.600 0.083 0.000 2.422 109 c HA 0.917 5.487 4.570 0.000 0.000 0.364 109 c C 0.719 174.886 174.090 0.129 0.000 1.251 109 c CA -0.268 56.113 56.329 0.085 0.000 2.441 109 c CB 1.046 43.578 42.510 0.037 0.000 2.393 109 c HN 1.064 nan 8.230 nan 0.000 0.606 110 S N -0.471 115.320 115.700 0.151 0.000 2.587 110 S HA 0.705 5.175 4.470 0.000 0.000 0.269 110 S C -1.131 173.520 174.600 0.086 0.000 1.154 110 S CA -0.693 57.619 58.200 0.187 0.000 0.824 110 S CB 0.343 63.735 63.200 0.319 0.000 1.118 110 S HN 0.870 nan 8.310 nan 0.000 0.462 111 c N 1.117 119.733 118.600 0.026 0.000 2.822 111 c HA 1.016 5.586 4.570 0.000 0.000 0.341 111 c C 1.018 175.033 174.090 -0.125 0.000 1.301 111 c CA -0.272 55.888 56.329 -0.281 0.000 1.706 111 c CB 0.966 43.366 42.510 -0.183 0.000 2.178 111 c HN 1.262 nan 8.230 nan 0.000 0.481 112 A N 0.377 123.014 122.820 -0.304 0.000 2.271 112 A HA 0.687 5.008 4.320 0.000 0.000 0.288 112 A C -0.177 177.512 177.584 0.174 0.000 1.094 112 A CA -0.386 51.687 52.037 0.061 0.000 0.828 112 A CB 0.126 19.115 19.000 -0.018 0.000 1.091 112 A HN 0.859 nan 8.150 nan 0.000 0.493 113 R N 0.069 120.680 120.500 0.186 0.000 2.504 113 R HA 0.352 4.692 4.340 0.000 0.000 0.291 113 R C 1.243 177.649 176.300 0.176 0.000 0.974 113 R CA 1.699 57.891 56.100 0.155 0.000 1.077 113 R CB -0.244 30.126 30.300 0.116 0.000 0.926 113 R HN 1.517 nan 8.270 nan 0.000 0.407 114 G N 0.607 109.493 108.800 0.143 0.000 2.428 114 G HA2 -0.230 3.730 3.960 0.000 0.000 0.199 114 G HA3 -0.230 3.730 3.960 0.000 0.000 0.199 114 G C -0.536 174.359 174.900 -0.008 0.000 1.005 114 G CA -0.609 44.529 45.100 0.063 0.000 0.671 114 G HN 0.428 nan 8.290 nan 0.000 0.485 115 Y N 1.419 121.714 120.300 -0.010 0.000 2.593 115 Y HA 0.712 5.262 4.550 0.000 0.000 0.330 115 Y C 0.820 176.714 175.900 -0.010 0.000 1.223 115 Y CA 0.061 58.147 58.100 -0.023 0.000 1.350 115 Y CB 1.641 40.068 38.460 -0.055 0.000 1.499 115 Y HN 0.302 nan 8.280 nan 0.000 0.554 116 T N -0.609 114.045 114.554 0.167 0.000 2.993 116 T HA 0.375 4.725 4.350 0.000 0.000 0.312 116 T C -1.417 173.330 174.700 0.079 0.000 1.115 116 T CA -0.816 61.340 62.100 0.093 0.000 1.027 116 T CB 1.244 70.144 68.868 0.053 0.000 1.116 116 T HN 0.408 nan 8.240 nan 0.000 0.464 117 L N 3.463 124.722 121.223 0.059 0.000 2.500 117 L HA 0.573 4.913 4.340 0.000 0.000 0.272 117 L C 1.013 177.904 176.870 0.034 0.000 1.149 117 L CA 0.319 55.184 54.840 0.042 0.000 0.897 117 L CB -0.750 41.334 42.059 0.042 0.000 1.178 117 L HN 1.058 nan 8.230 nan 0.000 0.473 118 A N 4.181 127.018 122.820 0.028 0.000 2.377 118 A HA 0.010 4.331 4.320 0.000 0.000 0.274 118 A C 1.082 178.676 177.584 0.018 0.000 1.178 118 A CA 0.674 52.724 52.037 0.021 0.000 0.836 118 A CB -0.077 18.933 19.000 0.017 0.000 1.111 118 A HN 0.870 nan 8.150 nan 0.000 0.517 119 D N -0.341 120.067 120.400 0.014 0.000 2.097 119 D HA -0.141 4.499 4.640 0.000 0.000 0.197 119 D C 1.514 177.821 176.300 0.012 0.000 0.984 119 D CA 1.871 55.878 54.000 0.012 0.000 0.826 119 D CB -0.329 40.476 40.800 0.009 0.000 0.973 119 D HN 0.763 nan 8.370 nan 0.000 0.460 120 N N 0.352 119.058 118.700 0.010 0.000 2.585 120 N HA -0.054 4.686 4.740 0.000 0.000 0.188 120 N C 1.385 176.901 175.510 0.011 0.000 1.102 120 N CA 1.078 54.133 53.050 0.008 0.000 0.920 120 N CB -0.631 37.859 38.487 0.005 0.000 0.963 120 N HN 0.202 nan 8.380 nan 0.000 0.447 121 G N -0.496 108.312 108.800 0.014 0.000 2.203 121 G HA2 -0.368 3.593 3.960 0.000 0.000 0.263 121 G HA3 -0.368 3.593 3.960 0.000 0.000 0.263 121 G C 0.692 175.602 174.900 0.016 0.000 1.012 121 G CA 0.984 46.095 45.100 0.019 0.000 0.749 121 G HN 0.565 nan 8.290 nan 0.000 0.512 122 K N -0.935 119.470 120.400 0.007 0.000 2.504 122 K HA 0.531 4.851 4.320 0.000 0.000 0.203 122 K C 1.420 178.012 176.600 -0.015 0.000 1.350 122 K CA 0.469 56.755 56.287 -0.002 0.000 0.953 122 K CB 0.718 33.217 32.500 -0.003 0.000 1.243 122 K HN 0.493 nan 8.250 nan 0.000 0.534 123 A N 0.916 123.731 122.820 -0.008 0.000 2.257 123 A HA 0.488 4.809 4.320 0.000 0.000 0.289 123 A C -0.432 177.148 177.584 -0.006 0.000 1.095 123 A CA -0.362 51.668 52.037 -0.012 0.000 0.836 123 A CB 0.590 19.591 19.000 0.002 0.000 1.111 123 A HN 0.305 nan 8.150 nan 0.000 0.497 124 c N 0.378 118.979 118.600 0.001 0.000 2.408 124 c HA 0.675 5.245 4.570 0.000 0.000 0.321 124 c C -0.339 173.868 174.090 0.195 0.000 1.245 124 c CA -0.271 56.092 56.329 0.057 0.000 1.523 124 c CB -0.185 42.251 42.510 -0.122 0.000 2.178 124 c HN 0.628 nan 8.230 nan 0.000 0.488 125 I N 4.509 125.199 120.570 0.201 0.000 2.466 125 I HA 0.353 4.523 4.170 0.000 0.000 0.289 125 I C -2.247 173.877 176.117 0.012 0.000 1.026 125 I CA -1.808 59.557 61.300 0.110 0.000 1.078 125 I CB 1.859 39.884 38.000 0.042 0.000 1.249 125 I HN 0.307 nan 8.210 nan 0.000 0.429 126 P HA 0.060 nan 4.420 nan 0.000 0.278 126 P C 0.472 177.659 177.300 -0.187 0.000 1.270 126 P CA 0.235 63.092 63.100 -0.404 0.000 0.800 126 P CB 0.491 31.948 31.700 -0.406 0.000 1.142 127 T N -5.549 108.901 114.554 -0.174 0.000 3.191 127 T HA 0.385 4.735 4.350 0.000 0.000 0.285 127 T C 0.404 175.061 174.700 -0.072 0.000 0.887 127 T CA -0.026 62.022 62.100 -0.087 0.000 0.881 127 T CB -0.461 68.377 68.868 -0.051 0.000 1.217 127 T HN 0.504 nan 8.240 nan 0.000 0.591 128 G N 1.294 110.035 108.800 -0.099 0.000 2.658 128 G HA2 0.621 4.581 3.960 0.000 0.000 0.292 128 G HA3 0.621 4.581 3.960 0.000 0.000 0.292 128 G C -2.351 172.507 174.900 -0.071 0.000 1.320 128 G CA -1.650 43.421 45.100 -0.049 0.000 0.933 128 G HN -0.117 nan 8.290 nan 0.000 0.476 129 P HA 0.053 nan 4.420 nan 0.000 0.223 129 P C -0.557 176.526 177.300 -0.360 0.000 1.151 129 P CA 0.918 63.954 63.100 -0.106 0.000 0.787 129 P CB 0.098 31.842 31.700 0.073 0.000 0.788 130 Y N -0.459 119.802 120.300 -0.066 0.000 2.787 130 Y HA 0.353 4.903 4.550 0.000 0.000 0.352 130 Y C -2.213 173.638 175.900 -0.080 0.000 1.027 130 Y CA -2.398 55.667 58.100 -0.058 0.000 1.219 130 Y CB 0.515 38.955 38.460 -0.033 0.000 1.110 130 Y HN -0.061 nan 8.280 nan 0.000 0.614 131 P HA 0.220 nan 4.420 nan 0.000 0.277 131 P C -0.326 176.979 177.300 0.008 0.000 1.240 131 P CA -0.644 62.349 63.100 -0.179 0.000 0.798 131 P CB 0.642 32.029 31.700 -0.523 0.000 0.979 132 C N -0.152 119.214 119.300 0.110 0.000 2.700 132 C HA 0.575 5.035 4.460 0.000 0.000 0.397 132 C C 1.750 176.858 174.990 0.197 0.000 1.301 132 C CA 0.531 59.646 59.018 0.161 0.000 2.219 132 C CB -0.794 27.047 27.740 0.168 0.000 2.699 132 C HN 1.010 nan 8.230 nan 0.000 0.669 133 G N 1.183 110.057 108.800 0.124 0.000 2.257 133 G HA2 -0.218 3.742 3.960 0.000 0.000 0.267 133 G HA3 -0.218 3.742 3.960 0.000 0.000 0.267 133 G C 0.095 175.045 174.900 0.084 0.000 0.984 133 G CA 0.723 45.879 45.100 0.093 0.000 0.626 133 G HN 0.879 nan 8.290 nan 0.000 0.540 134 K N 1.046 121.501 120.400 0.092 0.000 2.172 134 K HA 0.379 4.699 4.320 0.000 0.000 0.276 134 K C 0.632 177.252 176.600 0.034 0.000 1.013 134 K CA -0.298 56.020 56.287 0.051 0.000 0.913 134 K CB 1.015 33.525 32.500 0.017 0.000 1.055 134 K HN 0.504 nan 8.250 nan 0.000 0.461 135 Q N 0.984 120.796 119.800 0.020 0.000 2.288 135 Q HA 0.075 4.416 4.340 0.000 0.000 0.258 135 Q C -0.040 175.965 176.000 0.009 0.000 0.957 135 Q CA -0.134 55.683 55.803 0.023 0.000 0.919 135 Q CB 0.584 29.332 28.738 0.017 0.000 1.185 135 Q HN 0.510 nan 8.270 nan 0.000 0.408 136 T N 1.658 116.236 114.554 0.040 0.000 3.182 136 T HA 0.344 4.694 4.350 0.000 0.000 0.274 136 T C 0.056 174.771 174.700 0.025 0.000 0.997 136 T CA -0.195 61.927 62.100 0.038 0.000 1.082 136 T CB -0.379 68.602 68.868 0.188 0.000 1.005 136 T HN 0.331 nan 8.240 nan 0.000 0.688 137 L N 0.000 121.217 121.223 -0.010 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 137 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502