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 1ik7_1_B DATA FIRST_RESID 81 DATA SEQUENCE SASNEFLNIW GGQYNHTVQT LFALFKKLKL HNAMRLIKDY VSEDLHKYI 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.622 174.600 0.037 0.000 1.055 81 S CA 0.000 58.214 58.200 0.023 0.000 1.107 81 S CB 0.000 63.211 63.200 0.018 0.000 0.593 82 A N 2.346 125.187 122.820 0.034 0.000 2.066 82 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 82 A C 2.203 179.834 177.584 0.078 0.000 1.157 82 A CA 1.944 54.013 52.037 0.053 0.000 0.670 82 A CB -0.743 18.278 19.000 0.034 0.000 0.804 82 A HN 0.974 nan 8.150 nan 0.000 0.453 83 S N 0.068 115.796 115.700 0.047 0.000 2.377 83 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 83 S C 1.824 176.493 174.600 0.115 0.000 1.030 83 S CA 1.332 59.560 58.200 0.048 0.000 0.970 83 S CB -0.391 62.804 63.200 -0.010 0.000 0.830 83 S HN 0.619 nan 8.310 nan 0.000 0.473 84 N N 1.351 120.100 118.700 0.082 0.000 2.331 84 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 84 N C 1.608 177.180 175.510 0.104 0.000 1.019 84 N CA 1.056 54.156 53.050 0.083 0.000 0.881 84 N CB -0.431 38.087 38.487 0.051 0.000 0.972 84 N HN 0.538 nan 8.380 nan 0.000 0.435 85 E N 0.120 120.386 120.200 0.110 0.000 2.106 85 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 85 E C 1.679 178.363 176.600 0.140 0.000 0.984 85 E CA 0.779 57.242 56.400 0.105 0.000 0.806 85 E CB -0.375 29.382 29.700 0.095 0.000 0.750 85 E HN 0.351 nan 8.360 nan 0.000 0.458 86 F N 0.593 120.570 119.950 0.045 0.000 2.084 86 F HA -0.065 4.462 4.527 -0.000 0.000 0.296 86 F C 1.789 177.657 175.800 0.114 0.000 1.111 86 F CA 1.447 59.488 58.000 0.068 0.000 1.224 86 F CB -0.165 38.852 39.000 0.030 0.000 0.991 86 F HN 0.023 nan 8.300 nan 0.000 0.471 87 L N 0.298 121.679 121.223 0.263 0.000 2.191 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 87 L C 1.986 178.937 176.870 0.134 0.000 1.103 87 L CA 0.909 55.856 54.840 0.178 0.000 0.769 87 L CB -0.811 41.335 42.059 0.145 0.000 0.908 87 L HN 0.243 nan 8.230 nan 0.000 0.438 88 N N -0.052 118.701 118.700 0.088 0.000 2.207 88 N HA -0.070 4.669 4.740 -0.000 0.000 0.182 88 N C 1.812 177.345 175.510 0.039 0.000 1.020 88 N CA 1.015 54.105 53.050 0.066 0.000 0.858 88 N CB 0.033 38.550 38.487 0.051 0.000 0.991 88 N HN 0.166 nan 8.380 nan 0.000 0.427 89 I N -0.472 120.096 120.570 -0.002 0.000 2.315 89 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 89 I C 2.203 178.276 176.117 -0.074 0.000 1.117 89 I CA 0.563 61.835 61.300 -0.047 0.000 1.404 89 I CB -1.150 36.801 38.000 -0.081 0.000 1.071 89 I HN 0.227 nan 8.210 nan 0.000 0.419 90 W N 2.071 123.182 121.300 -0.314 0.000 2.379 90 W HA -0.087 4.573 4.660 -0.000 0.000 0.307 90 W C 2.564 179.027 176.519 -0.092 0.000 1.200 90 W CA 1.994 59.161 57.345 -0.296 0.000 1.297 90 W CB -0.554 28.625 29.460 -0.469 0.000 1.140 90 W HN 0.135 nan 8.180 nan 0.000 0.507 91 G N 0.071 109.021 108.800 0.249 0.000 2.442 91 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 91 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 91 G C 1.632 176.527 174.900 -0.008 0.000 1.141 91 G CA 1.124 46.328 45.100 0.173 0.000 0.763 91 G HN 0.500 nan 8.290 nan 0.000 0.554 92 G N 0.101 108.882 108.800 -0.033 0.000 2.402 92 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 92 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 92 G C 1.784 176.653 174.900 -0.053 0.000 1.162 92 G CA 0.959 46.030 45.100 -0.048 0.000 0.777 92 G HN 0.505 nan 8.290 nan 0.000 0.539 93 Q N -1.007 118.715 119.800 -0.130 0.000 2.124 93 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 93 Q C 2.217 178.046 176.000 -0.285 0.000 0.977 93 Q CA 1.355 57.048 55.803 -0.183 0.000 0.850 93 Q CB -0.285 28.289 28.738 -0.274 0.000 0.901 93 Q HN 0.648 nan 8.270 nan 0.000 0.429 94 Y N 1.802 121.743 120.300 -0.599 0.000 2.163 94 Y HA -0.197 4.352 4.550 -0.000 0.000 0.288 94 Y C 1.820 177.498 175.900 -0.369 0.000 1.136 94 Y CA 1.459 59.182 58.100 -0.628 0.000 1.147 94 Y CB -0.130 37.740 38.460 -0.984 0.000 0.987 94 Y HN 0.088 nan 8.280 nan 0.000 0.509 95 N N -0.302 118.206 118.700 -0.319 0.000 2.120 95 N HA -0.193 4.546 4.740 -0.000 0.000 0.188 95 N C 1.646 176.906 175.510 -0.418 0.000 1.024 95 N CA 1.997 54.821 53.050 -0.376 0.000 0.852 95 N CB -0.762 37.565 38.487 -0.267 0.000 1.003 95 N HN 0.586 nan 8.380 nan 0.000 0.424 96 H N -0.292 118.622 119.070 -0.261 0.000 2.387 96 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 96 H C 1.782 176.940 175.328 -0.283 0.000 1.090 96 H CA 1.661 57.572 56.048 -0.229 0.000 1.332 96 H CB 0.108 29.764 29.762 -0.176 0.000 1.386 96 H HN 0.173 nan 8.280 nan 0.000 0.516 97 T N -0.376 114.033 114.554 -0.241 0.000 2.812 97 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 97 T C 2.226 176.674 174.700 -0.420 0.000 1.042 97 T CA 1.136 63.056 62.100 -0.300 0.000 1.140 97 T CB -0.260 68.421 68.868 -0.312 0.000 0.870 97 T HN 0.097 nan 8.240 nan 0.000 0.445 98 V N 1.575 121.123 119.914 -0.611 0.000 2.427 98 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 98 V C 2.569 178.190 176.094 -0.789 0.000 1.051 98 V CA 1.509 63.340 62.300 -0.783 0.000 1.048 98 V CB -0.649 30.608 31.823 -0.942 0.000 0.666 98 V HN 0.498 nan 8.190 nan 0.000 0.456 99 Q N -0.407 119.096 119.800 -0.495 0.000 2.119 99 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 99 Q C 2.376 178.263 176.000 -0.189 0.000 0.972 99 Q CA 1.969 57.603 55.803 -0.282 0.000 0.847 99 Q CB -0.317 28.328 28.738 -0.156 0.000 0.903 99 Q HN 0.609 nan 8.270 nan 0.000 0.433 100 T N 1.457 115.887 114.554 -0.207 0.000 2.746 100 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 100 T C 1.736 176.307 174.700 -0.215 0.000 1.039 100 T CA 0.899 62.900 62.100 -0.165 0.000 1.142 100 T CB -0.218 68.555 68.868 -0.159 0.000 0.866 100 T HN 0.118 nan 8.240 nan 0.000 0.444 101 L N 0.528 121.556 121.223 -0.325 0.000 2.046 101 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 101 L C 1.922 178.564 176.870 -0.380 0.000 1.077 101 L CA 1.751 56.327 54.840 -0.441 0.000 0.747 101 L CB -0.808 40.966 42.059 -0.475 0.000 0.896 101 L HN 0.126 nan 8.230 nan 0.000 0.432 102 F N 0.072 119.868 119.950 -0.256 0.000 2.186 102 F HA -0.064 4.464 4.527 0.000 0.000 0.299 102 F C 2.604 178.374 175.800 -0.049 0.000 1.090 102 F CA 0.692 58.652 58.000 -0.066 0.000 1.307 102 F CB -1.715 37.289 39.000 0.007 0.000 1.019 102 F HN 0.222 nan 8.300 nan 0.000 0.489 103 A N 0.019 122.899 122.820 0.099 0.000 1.972 103 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 103 A C 2.356 179.946 177.584 0.011 0.000 1.169 103 A CA 1.168 53.234 52.037 0.047 0.000 0.635 103 A CB -1.012 17.992 19.000 0.006 0.000 0.810 103 A HN 0.372 nan 8.150 nan 0.000 0.446 104 L N -1.872 119.305 121.223 -0.077 0.000 2.093 104 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 104 L C 2.369 179.251 176.870 0.020 0.000 1.085 104 L CA 0.884 55.667 54.840 -0.094 0.000 0.755 104 L CB -0.468 41.465 42.059 -0.210 0.000 0.904 104 L HN 0.329 nan 8.230 nan 0.000 0.435 105 F N 0.626 120.614 119.950 0.062 0.000 2.134 105 F HA -0.187 4.341 4.527 0.001 0.000 0.299 105 F C 2.492 178.306 175.800 0.022 0.000 1.097 105 F CA 1.060 59.086 58.000 0.044 0.000 1.264 105 F CB -0.738 38.294 39.000 0.053 0.000 1.001 105 F HN -0.043 nan 8.300 nan 0.000 0.479 106 K N 0.206 120.733 120.400 0.211 0.000 2.063 106 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 106 K C 2.149 178.804 176.600 0.092 0.000 1.048 106 K CA 1.507 57.863 56.287 0.115 0.000 0.928 106 K CB -0.267 32.282 32.500 0.082 0.000 0.713 106 K HN 0.157 nan 8.250 nan 0.000 0.442 107 K N 0.988 121.438 120.400 0.083 0.000 2.097 107 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 107 K C 2.123 178.776 176.600 0.088 0.000 1.049 107 K CA 0.868 57.194 56.287 0.065 0.000 0.933 107 K CB -0.030 32.489 32.500 0.032 0.000 0.717 107 K HN -0.007 nan 8.250 nan 0.000 0.442 108 L N 1.531 122.817 121.223 0.105 0.000 2.072 108 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 108 L C 1.754 178.699 176.870 0.125 0.000 1.079 108 L CA 1.735 56.644 54.840 0.115 0.000 0.752 108 L CB -0.217 41.924 42.059 0.136 0.000 0.906 108 L HN 0.035 nan 8.230 nan 0.000 0.436 109 K N -0.835 119.624 120.400 0.098 0.000 2.057 109 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 109 K C 1.999 178.627 176.600 0.047 0.000 1.049 109 K CA 1.524 57.844 56.287 0.056 0.000 0.931 109 K CB -0.456 32.063 32.500 0.033 0.000 0.714 109 K HN 0.242 nan 8.250 nan 0.000 0.440 110 L N 0.755 122.014 121.223 0.061 0.000 2.046 110 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 110 L C 2.286 179.187 176.870 0.051 0.000 1.077 110 L CA 1.956 56.822 54.840 0.043 0.000 0.747 110 L CB -0.703 41.384 42.059 0.047 0.000 0.896 110 L HN 0.215 nan 8.230 nan 0.000 0.432 111 H N -0.463 118.606 119.070 -0.002 0.000 2.321 111 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 111 H C 2.023 177.340 175.328 -0.019 0.000 1.087 111 H CA 2.223 58.267 56.048 -0.007 0.000 1.319 111 H CB 0.016 29.779 29.762 0.002 0.000 1.379 111 H HN 0.379 nan 8.280 nan 0.000 0.501 112 N N 0.269 118.990 118.700 0.034 0.000 2.120 112 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 112 N C 1.992 177.436 175.510 -0.109 0.000 1.024 112 N CA 1.289 54.315 53.050 -0.040 0.000 0.852 112 N CB -0.691 37.806 38.487 0.018 0.000 1.003 112 N HN 0.534 nan 8.380 nan 0.000 0.424 113 A N 1.073 123.845 122.820 -0.081 0.000 1.902 113 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 113 A C 2.173 179.678 177.584 -0.132 0.000 1.181 113 A CA 1.204 53.181 52.037 -0.099 0.000 0.623 113 A CB -0.301 18.663 19.000 -0.060 0.000 0.818 113 A HN 0.090 nan 8.150 nan 0.000 0.443 114 M N -0.877 118.645 119.600 -0.130 0.000 2.175 114 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 114 M C 2.191 178.386 176.300 -0.175 0.000 1.063 114 M CA 1.225 56.445 55.300 -0.134 0.000 1.119 114 M CB -1.120 31.412 32.600 -0.113 0.000 1.377 114 M HN 0.480 nan 8.290 nan 0.000 0.415 115 R N 0.599 120.953 120.500 -0.243 0.000 2.092 115 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 115 R C 2.105 178.285 176.300 -0.200 0.000 1.119 115 R CA 0.961 56.922 56.100 -0.232 0.000 0.970 115 R CB -0.587 29.538 30.300 -0.292 0.000 0.864 115 R HN 0.320 nan 8.270 nan 0.000 0.440 116 L N 1.072 122.147 121.223 -0.246 0.000 2.027 116 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 116 L C 2.219 178.796 176.870 -0.490 0.000 1.074 116 L CA 1.612 56.214 54.840 -0.397 0.000 0.745 116 L CB -0.723 41.096 42.059 -0.399 0.000 0.898 116 L HN 0.194 nan 8.230 nan 0.000 0.433 117 I N 0.111 120.499 120.570 -0.304 0.000 2.226 117 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 117 I C 2.535 178.606 176.117 -0.076 0.000 1.100 117 I CA 1.250 62.443 61.300 -0.178 0.000 1.374 117 I CB -0.192 37.748 38.000 -0.100 0.000 1.057 117 I HN 0.269 nan 8.210 nan 0.000 0.413 118 K N 0.332 120.683 120.400 -0.080 0.000 2.148 118 K HA -0.167 4.152 4.320 -0.000 0.000 0.204 118 K C 1.624 178.229 176.600 0.008 0.000 1.050 118 K CA 1.262 57.532 56.287 -0.029 0.000 0.942 118 K CB -0.115 32.358 32.500 -0.044 0.000 0.724 118 K HN 0.275 nan 8.250 nan 0.000 0.446 119 D N 0.136 120.530 120.400 -0.010 0.000 2.117 119 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 119 D C 1.807 178.238 176.300 0.218 0.000 0.982 119 D CA 1.200 55.240 54.000 0.067 0.000 0.828 119 D CB -0.234 40.592 40.800 0.043 0.000 0.967 119 D HN 0.321 nan 8.370 nan 0.000 0.464 120 Y N 0.480 120.778 120.300 -0.004 0.000 2.200 120 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 120 Y C 2.575 178.487 175.900 0.020 0.000 1.137 120 Y CA 0.019 58.122 58.100 0.005 0.000 1.163 120 Y CB 0.033 38.495 38.460 0.002 0.000 0.988 120 Y HN -0.179 nan 8.280 nan 0.000 0.518 121 V N -0.823 119.202 119.914 0.185 0.000 2.343 121 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 121 V C 2.463 178.625 176.094 0.113 0.000 1.051 121 V CA 2.083 64.455 62.300 0.119 0.000 1.036 121 V CB -0.678 31.190 31.823 0.075 0.000 0.654 121 V HN 0.360 nan 8.190 nan 0.000 0.451 122 S N -0.773 114.990 115.700 0.105 0.000 2.368 122 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 122 S C 2.084 176.753 174.600 0.116 0.000 1.030 122 S CA 2.033 60.292 58.200 0.099 0.000 0.999 122 S CB -0.267 62.977 63.200 0.073 0.000 0.844 122 S HN 0.728 nan 8.310 nan 0.000 0.459 123 E N 0.051 120.311 120.200 0.100 0.000 2.077 123 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 123 E C 1.408 178.067 176.600 0.097 0.000 0.989 123 E CA 1.532 57.971 56.400 0.065 0.000 0.800 123 E CB -0.157 29.553 29.700 0.016 0.000 0.746 123 E HN 0.482 nan 8.360 nan 0.000 0.452 124 D N 0.462 120.927 120.400 0.109 0.000 2.097 124 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 124 D C 2.027 178.469 176.300 0.235 0.000 0.989 124 D CA 0.890 54.973 54.000 0.139 0.000 0.827 124 D CB -0.173 40.714 40.800 0.145 0.000 0.966 124 D HN 0.266 nan 8.370 nan 0.000 0.456 125 L N 0.001 121.371 121.223 0.245 0.000 2.376 125 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 125 L C 2.216 179.243 176.870 0.262 0.000 1.133 125 L CA 0.511 55.542 54.840 0.319 0.000 0.816 125 L CB -0.425 41.742 42.059 0.180 0.000 0.933 125 L HN 0.124 nan 8.230 nan 0.000 0.449 126 H N 1.889 121.012 119.070 0.088 0.000 2.422 126 H HA -0.200 4.356 4.556 0.000 0.000 0.298 126 H C 2.099 177.412 175.328 -0.026 0.000 1.098 126 H CA 1.707 57.774 56.048 0.031 0.000 1.315 126 H CB 0.129 29.896 29.762 0.008 0.000 1.382 126 H HN 0.339 nan 8.280 nan 0.000 0.523 127 K N -0.798 119.508 120.400 -0.157 0.000 2.525 127 K HA -0.082 4.238 4.320 -0.000 0.000 0.192 127 K C 0.060 176.364 176.600 -0.494 0.000 1.029 127 K CA 0.742 56.808 56.287 -0.369 0.000 1.029 127 K CB 0.002 32.271 32.500 -0.386 0.000 0.814 127 K HN 0.412 nan 8.250 nan 0.000 0.503 128 Y N 1.867 122.119 120.300 -0.079 0.000 2.658 128 Y HA 0.324 4.874 4.550 -0.000 0.000 0.276 128 Y C 0.664 176.522 175.900 -0.071 0.000 1.167 128 Y CA -1.128 56.937 58.100 -0.058 0.000 1.230 128 Y CB 0.135 38.578 38.460 -0.029 0.000 1.144 128 Y HN 0.131 nan 8.280 nan 0.000 0.529 129 I N 0.000 120.548 120.570 -0.037 0.000 2.984 129 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 129 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 129 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494