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 1iqk_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 0.000 176.605 176.600 0.009 0.000 0.988 87 K CA 0.000 56.294 56.287 0.012 0.000 0.838 87 K CB 0.000 32.507 32.500 0.011 0.000 1.064 88 L N 4.246 125.475 121.223 0.011 0.000 1.576 88 L HA -0.088 4.253 4.340 0.000 0.000 0.651 88 L C -1.101 175.771 176.870 0.003 0.000 1.027 88 L CA 0.145 54.990 54.840 0.007 0.000 1.359 88 L CB -1.184 40.877 42.059 0.005 0.000 2.192 88 L HN 0.831 nan 8.230 nan 0.000 1.036 89 c N 2.594 121.196 118.600 0.003 0.000 2.340 89 c HA 0.304 4.875 4.570 0.000 0.000 0.375 89 c C 1.779 175.864 174.090 -0.009 0.000 1.306 89 c CA 0.657 56.981 56.329 -0.008 0.000 1.622 89 c CB -2.109 40.391 42.510 -0.017 0.000 1.719 89 c HN 0.819 nan 8.230 nan 0.000 0.592 90 S N -0.884 114.813 115.700 -0.005 0.000 2.604 90 S HA 0.086 4.556 4.470 0.000 0.000 0.235 90 S C 1.600 176.197 174.600 -0.006 0.000 1.043 90 S CA -0.265 57.932 58.200 -0.005 0.000 0.997 90 S CB 0.115 63.314 63.200 -0.002 0.000 0.956 90 S HN 0.462 nan 8.310 nan 0.000 0.535 91 L N 2.386 123.606 121.223 -0.006 0.000 1.961 91 L HA 0.108 4.449 4.340 0.000 0.000 0.210 91 L C 0.419 177.284 176.870 -0.009 0.000 1.072 91 L CA 2.202 57.039 54.840 -0.006 0.000 0.749 91 L CB -0.464 41.592 42.059 -0.005 0.000 0.889 91 L HN 0.307 nan 8.230 nan 0.000 0.432 92 D N -1.846 118.547 120.400 -0.012 0.000 3.220 92 D HA 0.101 4.741 4.640 0.000 0.000 0.309 92 D C 0.073 176.360 176.300 -0.021 0.000 1.276 92 D CA -0.012 53.978 54.000 -0.016 0.000 0.736 92 D CB -0.340 40.451 40.800 -0.015 0.000 1.304 92 D HN 0.256 nan 8.370 nan 0.000 0.582 93 N N 1.240 119.927 118.700 -0.021 0.000 2.741 93 N HA -0.198 4.543 4.740 0.000 0.000 0.250 93 N C 1.046 176.540 175.510 -0.028 0.000 1.115 93 N CA 1.878 54.911 53.050 -0.028 0.000 0.724 93 N CB -1.121 37.343 38.487 -0.039 0.000 1.090 93 N HN 0.685 nan 8.380 nan 0.000 0.558 94 G N -0.068 108.721 108.800 -0.018 0.000 2.166 94 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 94 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 94 G C 0.451 175.342 174.900 -0.014 0.000 0.986 94 G CA 1.049 46.141 45.100 -0.012 0.000 0.683 94 G HN 1.187 nan 8.290 nan 0.000 0.527 95 D N -2.762 117.626 120.400 -0.020 0.000 3.077 95 D HA -0.197 4.443 4.640 0.000 0.000 0.212 95 D C 0.737 177.019 176.300 -0.029 0.000 1.125 95 D CA 1.268 55.255 54.000 -0.021 0.000 0.970 95 D CB -1.697 39.095 40.800 -0.013 0.000 1.110 95 D HN 0.843 nan 8.370 nan 0.000 0.419 96 c N -0.063 118.515 118.600 -0.037 0.000 2.534 96 c HA 0.327 4.897 4.570 0.000 0.000 0.385 96 c C 1.836 175.878 174.090 -0.079 0.000 1.264 96 c CA -0.518 55.780 56.329 -0.051 0.000 2.342 96 c CB 0.968 43.447 42.510 -0.052 0.000 2.564 96 c HN 0.235 nan 8.230 nan 0.000 0.603 97 D N -0.505 119.832 120.400 -0.104 0.000 2.277 97 D HA 0.020 4.660 4.640 0.000 0.000 0.208 97 D C 1.273 177.442 176.300 -0.218 0.000 0.962 97 D CA 1.248 55.163 54.000 -0.141 0.000 0.865 97 D CB 0.368 41.082 40.800 -0.144 0.000 0.939 97 D HN 0.670 nan 8.370 nan 0.000 0.510 98 Q N -1.549 118.098 119.800 -0.255 0.000 2.750 98 Q HA 0.251 4.591 4.340 0.000 0.000 0.368 98 Q C -0.649 175.190 176.000 -0.267 0.000 0.827 98 Q CA -0.791 54.770 55.803 -0.402 0.000 0.810 98 Q CB 0.446 28.742 28.738 -0.737 0.000 2.697 98 Q HN -0.086 nan 8.270 nan 0.000 0.282 99 F N 1.307 121.181 119.950 -0.128 0.000 2.629 99 F HA 0.143 4.670 4.527 0.000 0.000 0.377 99 F C 0.380 176.055 175.800 -0.209 0.000 1.101 99 F CA -0.560 57.337 58.000 -0.171 0.000 1.301 99 F CB 0.192 39.118 39.000 -0.124 0.000 1.062 99 F HN 0.249 nan 8.300 nan 0.000 0.583 100 c N 4.671 123.190 118.600 -0.135 0.000 2.609 100 c HA 0.591 5.161 4.570 0.000 0.000 0.313 100 c C -1.205 172.654 174.090 -0.386 0.000 1.175 100 c CA -0.497 55.732 56.329 -0.167 0.000 1.434 100 c CB 0.865 43.327 42.510 -0.081 0.000 2.005 100 c HN 0.781 nan 8.230 nan 0.000 0.471 101 H N 3.478 122.573 119.070 0.042 0.000 2.823 101 H HA 0.253 4.810 4.556 0.000 0.000 0.332 101 H C 0.303 175.641 175.328 0.015 0.000 0.980 101 H CA -0.233 55.828 56.048 0.023 0.000 1.286 101 H CB 1.605 31.377 29.762 0.016 0.000 1.541 101 H HN 0.735 nan 8.280 nan 0.000 0.521 102 E N 1.637 121.909 120.200 0.121 0.000 2.533 102 E HA -0.086 4.265 4.350 0.000 0.000 0.201 102 E C 0.594 177.232 176.600 0.063 0.000 1.097 102 E CA 0.001 56.444 56.400 0.070 0.000 0.887 102 E CB 0.549 30.277 29.700 0.047 0.000 0.855 102 E HN 0.500 nan 8.360 nan 0.000 0.540 103 E N 2.368 122.616 120.200 0.080 0.000 3.417 103 E HA -0.301 4.049 4.350 0.000 0.000 0.279 103 E C 0.673 177.289 176.600 0.026 0.000 0.851 103 E CA 1.250 57.674 56.400 0.040 0.000 0.980 103 E CB 0.312 30.029 29.700 0.028 0.000 0.934 103 E HN 0.440 nan 8.360 nan 0.000 0.541 104 Q N 2.862 122.671 119.800 0.015 0.000 2.534 104 Q HA -0.429 3.911 4.340 0.000 0.000 0.448 104 Q C 0.764 176.773 176.000 0.014 0.000 0.528 104 Q CA 2.473 58.283 55.803 0.011 0.000 1.003 104 Q CB -1.305 27.437 28.738 0.007 0.000 1.969 104 Q HN 0.800 nan 8.270 nan 0.000 1.037 105 N N 1.213 119.922 118.700 0.014 0.000 2.219 105 N HA 0.126 4.867 4.740 0.000 0.000 0.238 105 N C 0.302 175.823 175.510 0.017 0.000 1.061 105 N CA 0.504 53.562 53.050 0.013 0.000 1.162 105 N CB -0.651 37.843 38.487 0.010 0.000 1.518 105 N HN 0.410 nan 8.380 nan 0.000 0.609 106 S N 0.685 116.395 115.700 0.017 0.000 2.553 106 S HA 0.156 4.626 4.470 0.000 0.000 0.271 106 S C 0.607 175.224 174.600 0.027 0.000 1.362 106 S CA -0.410 57.801 58.200 0.019 0.000 1.010 106 S CB 0.315 63.525 63.200 0.017 0.000 0.865 106 S HN 0.413 nan 8.310 nan 0.000 0.543 107 V N -0.088 119.842 119.914 0.027 0.000 2.686 107 V HA 0.731 4.851 4.120 0.000 0.000 0.295 107 V C -0.289 175.832 176.094 0.046 0.000 1.057 107 V CA -0.652 61.670 62.300 0.036 0.000 1.012 107 V CB 1.136 32.972 31.823 0.023 0.000 1.006 107 V HN 0.479 nan 8.190 nan 0.000 0.477 108 V N 3.303 123.260 119.914 0.072 0.000 2.483 108 V HA 0.416 4.536 4.120 0.000 0.000 0.297 108 V C 0.124 176.278 176.094 0.100 0.000 1.027 108 V CA -0.314 62.038 62.300 0.087 0.000 0.855 108 V CB 1.329 33.218 31.823 0.110 0.000 0.995 108 V HN 1.208 nan 8.190 nan 0.000 0.424 109 c N 3.359 122.003 118.600 0.073 0.000 2.325 109 c HA 0.951 5.521 4.570 0.000 0.000 0.370 109 c C 0.683 174.838 174.090 0.109 0.000 1.217 109 c CA -0.254 56.113 56.329 0.064 0.000 2.254 109 c CB 1.296 43.819 42.510 0.022 0.000 2.282 109 c HN 1.075 nan 8.230 nan 0.000 0.564 110 S N -0.680 115.093 115.700 0.121 0.000 2.636 110 S HA 0.729 5.199 4.470 0.000 0.000 0.266 110 S C -1.300 173.382 174.600 0.138 0.000 1.147 110 S CA -0.703 57.607 58.200 0.182 0.000 0.815 110 S CB 0.403 63.780 63.200 0.295 0.000 1.119 110 S HN 0.863 nan 8.310 nan 0.000 0.470 111 c N 0.971 119.670 118.600 0.165 0.000 2.971 111 c HA 0.984 5.554 4.570 0.000 0.000 0.310 111 c C 1.243 175.425 174.090 0.153 0.000 1.285 111 c CA -0.274 56.024 56.329 -0.052 0.000 1.593 111 c CB 0.935 43.413 42.510 -0.052 0.000 2.076 111 c HN 1.328 nan 8.230 nan 0.000 0.472 112 A N 0.972 123.721 122.820 -0.118 0.000 2.407 112 A HA 0.435 4.756 4.320 0.000 0.000 0.257 112 A C 0.009 177.774 177.584 0.302 0.000 1.131 112 A CA 0.166 52.340 52.037 0.228 0.000 0.803 112 A CB 0.016 19.038 19.000 0.036 0.000 1.083 112 A HN 0.868 nan 8.150 nan 0.000 0.512 113 R N -0.311 120.352 120.500 0.271 0.000 2.242 113 R HA 0.481 4.821 4.340 0.000 0.000 0.334 113 R C 0.934 177.354 176.300 0.199 0.000 1.071 113 R CA 0.902 57.124 56.100 0.202 0.000 0.922 113 R CB 0.212 30.597 30.300 0.142 0.000 1.023 113 R HN 1.421 nan 8.270 nan 0.000 0.458 114 G N 0.721 109.622 108.800 0.168 0.000 2.485 114 G HA2 -0.207 3.754 3.960 0.000 0.000 0.181 114 G HA3 -0.207 3.754 3.960 0.000 0.000 0.181 114 G C -0.525 174.348 174.900 -0.046 0.000 0.999 114 G CA -0.631 44.500 45.100 0.051 0.000 0.721 114 G HN 0.409 nan 8.290 nan 0.000 0.486 115 Y N 1.144 121.458 120.300 0.023 0.000 2.679 115 Y HA 0.745 5.295 4.550 0.000 0.000 0.331 115 Y C 0.882 176.792 175.900 0.017 0.000 1.183 115 Y CA 0.167 58.271 58.100 0.007 0.000 1.290 115 Y CB 1.615 40.066 38.460 -0.015 0.000 1.489 115 Y HN 0.313 nan 8.280 nan 0.000 0.583 116 T N -0.935 113.742 114.554 0.206 0.000 3.041 116 T HA 0.423 4.774 4.350 0.000 0.000 0.321 116 T C -1.561 173.200 174.700 0.102 0.000 1.184 116 T CA -0.816 61.354 62.100 0.116 0.000 1.050 116 T CB 1.120 70.029 68.868 0.068 0.000 1.159 116 T HN 0.381 nan 8.240 nan 0.000 0.469 117 L N 3.059 124.327 121.223 0.075 0.000 2.410 117 L HA 0.657 4.997 4.340 0.000 0.000 0.273 117 L C 0.965 177.861 176.870 0.042 0.000 1.152 117 L CA 0.288 55.160 54.840 0.053 0.000 0.855 117 L CB 0.026 42.114 42.059 0.049 0.000 1.129 117 L HN 1.091 nan 8.230 nan 0.000 0.463 118 A N 3.513 126.353 122.820 0.033 0.000 2.346 118 A HA 0.148 4.468 4.320 0.000 0.000 0.255 118 A C 1.060 178.656 177.584 0.021 0.000 1.113 118 A CA 0.082 52.134 52.037 0.026 0.000 0.798 118 A CB 0.002 19.014 19.000 0.020 0.000 1.073 118 A HN 0.845 nan 8.150 nan 0.000 0.502 119 D N 0.290 120.700 120.400 0.016 0.000 2.123 119 D HA -0.193 4.447 4.640 0.000 0.000 0.196 119 D C 1.378 177.685 176.300 0.012 0.000 0.992 119 D CA 2.022 56.030 54.000 0.014 0.000 0.833 119 D CB -0.500 40.307 40.800 0.011 0.000 0.954 119 D HN 0.750 nan 8.370 nan 0.000 0.455 120 N N 0.031 118.737 118.700 0.010 0.000 2.512 120 N HA -0.002 4.738 4.740 0.000 0.000 0.183 120 N C 1.460 176.976 175.510 0.010 0.000 1.073 120 N CA 1.148 54.203 53.050 0.008 0.000 0.911 120 N CB -0.405 38.085 38.487 0.004 0.000 0.964 120 N HN 0.240 nan 8.380 nan 0.000 0.447 121 G N -0.842 107.967 108.800 0.013 0.000 2.143 121 G HA2 -0.364 3.596 3.960 0.000 0.000 0.249 121 G HA3 -0.364 3.596 3.960 0.000 0.000 0.249 121 G C 0.794 175.702 174.900 0.014 0.000 0.981 121 G CA 0.910 46.021 45.100 0.017 0.000 0.665 121 G HN 0.504 nan 8.290 nan 0.000 0.528 122 K N -0.041 120.362 120.400 0.005 0.000 2.354 122 K HA 0.671 4.991 4.320 0.000 0.000 0.210 122 K C 1.639 178.226 176.600 -0.021 0.000 1.184 122 K CA 0.618 56.901 56.287 -0.007 0.000 0.880 122 K CB 0.032 32.526 32.500 -0.011 0.000 1.328 122 K HN 0.684 nan 8.250 nan 0.000 0.466 123 A N 0.798 123.608 122.820 -0.016 0.000 2.425 123 A HA 0.250 4.570 4.320 0.000 0.000 0.242 123 A C -0.305 177.272 177.584 -0.012 0.000 1.077 123 A CA -0.112 51.911 52.037 -0.023 0.000 0.781 123 A CB 0.072 19.067 19.000 -0.008 0.000 1.020 123 A HN 0.473 nan 8.150 nan 0.000 0.494 124 c N 1.909 120.495 118.600 -0.024 0.000 2.298 124 c HA 0.587 5.158 4.570 0.000 0.000 0.323 124 c C 0.058 174.269 174.090 0.201 0.000 1.284 124 c CA -0.342 56.007 56.329 0.033 0.000 1.577 124 c CB -0.860 41.537 42.510 -0.189 0.000 2.249 124 c HN 0.636 nan 8.230 nan 0.000 0.497 125 I N 4.933 125.635 120.570 0.220 0.000 2.412 125 I HA 0.374 4.544 4.170 0.000 0.000 0.296 125 I C -2.285 173.890 176.117 0.096 0.000 0.987 125 I CA -1.978 59.418 61.300 0.159 0.000 1.180 125 I CB 1.295 39.333 38.000 0.065 0.000 1.340 125 I HN 0.290 nan 8.210 nan 0.000 0.455 126 P HA 0.094 nan 4.420 nan 0.000 0.272 126 P C 0.424 177.605 177.300 -0.198 0.000 1.230 126 P CA -0.123 62.737 63.100 -0.401 0.000 0.788 126 P CB 0.679 32.167 31.700 -0.353 0.000 0.949 127 T N -2.370 112.061 114.554 -0.204 0.000 2.958 127 T HA 0.367 4.718 4.350 0.000 0.000 0.256 127 T C 0.704 175.354 174.700 -0.082 0.000 0.983 127 T CA 0.005 62.046 62.100 -0.098 0.000 0.924 127 T CB -0.236 68.597 68.868 -0.059 0.000 1.136 127 T HN 0.428 nan 8.240 nan 0.000 0.506 128 G N 1.212 109.945 108.800 -0.112 0.000 2.685 128 G HA2 0.595 4.555 3.960 0.000 0.000 0.298 128 G HA3 0.595 4.555 3.960 0.000 0.000 0.298 128 G C -2.054 172.814 174.900 -0.053 0.000 1.277 128 G CA -1.616 43.449 45.100 -0.058 0.000 0.986 128 G HN -0.112 nan 8.290 nan 0.000 0.487 129 P HA -0.038 nan 4.420 nan 0.000 0.215 129 P C -0.278 177.047 177.300 0.041 0.000 1.153 129 P CA 1.147 64.290 63.100 0.071 0.000 0.853 129 P CB 0.084 31.898 31.700 0.190 0.000 0.788 130 Y N -1.046 119.220 120.300 -0.058 0.000 2.837 130 Y HA 0.324 4.875 4.550 0.000 0.000 0.356 130 Y C -2.025 173.838 175.900 -0.061 0.000 1.035 130 Y CA -2.458 55.614 58.100 -0.047 0.000 1.165 130 Y CB 0.255 38.699 38.460 -0.026 0.000 1.147 130 Y HN -0.047 nan 8.280 nan 0.000 0.628 131 P HA 0.018 nan 4.420 nan 0.000 0.269 131 P C -0.288 177.034 177.300 0.037 0.000 1.209 131 P CA -0.368 62.657 63.100 -0.125 0.000 0.776 131 P CB 0.471 31.981 31.700 -0.316 0.000 0.876 132 C N 0.348 119.717 119.300 0.114 0.000 2.595 132 C HA 0.653 5.113 4.460 0.000 0.000 0.384 132 C C 1.739 176.832 174.990 0.171 0.000 1.289 132 C CA 0.436 59.541 59.018 0.145 0.000 2.372 132 C CB -0.338 27.492 27.740 0.151 0.000 2.593 132 C HN 1.004 nan 8.230 nan 0.000 0.639 133 G N 1.141 110.005 108.800 0.106 0.000 2.284 133 G HA2 -0.202 3.758 3.960 0.000 0.000 0.261 133 G HA3 -0.202 3.758 3.960 0.000 0.000 0.261 133 G C 0.015 174.950 174.900 0.058 0.000 0.997 133 G CA 0.546 45.688 45.100 0.070 0.000 0.621 133 G HN 0.835 nan 8.290 nan 0.000 0.534 134 K N 1.535 121.976 120.400 0.070 0.000 2.183 134 K HA 0.367 4.687 4.320 0.000 0.000 0.274 134 K C 0.538 177.144 176.600 0.010 0.000 1.009 134 K CA -0.365 55.941 56.287 0.031 0.000 0.888 134 K CB 1.164 33.674 32.500 0.016 0.000 1.078 134 K HN 0.574 nan 8.250 nan 0.000 0.459 135 Q N 1.454 121.255 119.800 0.001 0.000 2.297 135 Q HA 0.059 4.400 4.340 0.000 0.000 0.267 135 Q C 0.267 176.255 176.000 -0.020 0.000 1.006 135 Q CA -0.096 55.710 55.803 0.004 0.000 0.896 135 Q CB 0.081 28.821 28.738 0.004 0.000 1.186 135 Q HN 0.568 nan 8.270 nan 0.000 0.392 136 T N 0.934 115.488 114.554 0.001 0.000 2.946 136 T HA 0.285 4.635 4.350 0.000 0.000 0.311 136 T C 0.133 174.818 174.700 -0.025 0.000 1.063 136 T CA -0.160 61.925 62.100 -0.025 0.000 1.139 136 T CB 0.402 69.350 68.868 0.134 0.000 0.994 136 T HN 0.423 nan 8.240 nan 0.000 0.547 137 L N 0.000 121.184 121.223 -0.065 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 137 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502