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 1hns_1_A DATA FIRST_RESID 90 DATA SEQUENCE AQRPAKYSYV DENGETKTWT GQGRTPAVIK KAMDEQGKSL DDFLIKQ 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 90 A HA 0.000 4.305 4.320 -0.024 0.000 0.244 90 A C 0.000 177.567 177.584 -0.028 0.000 1.274 90 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 90 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 91 Q N -2.553 117.232 119.800 -0.026 0.000 2.406 91 Q HA -0.256 4.068 4.340 -0.027 0.000 0.339 91 Q C -1.518 174.460 176.000 -0.037 0.000 1.337 91 Q CA 1.082 56.868 55.803 -0.028 0.000 0.985 91 Q CB -1.626 27.098 28.738 -0.023 0.000 1.216 91 Q HN -0.103 8.154 8.270 -0.023 0.000 0.415 92 R N -2.276 118.197 120.500 -0.046 0.000 2.663 92 R HA 0.443 4.746 4.340 -0.062 0.000 0.267 92 R C -2.859 173.394 176.300 -0.079 0.000 1.038 92 R CA -2.162 53.901 56.100 -0.061 0.000 0.886 92 R CB 0.456 30.720 30.300 -0.060 0.000 1.249 92 R HN -0.282 7.963 8.270 -0.044 -0.001 0.463 93 P HA 0.149 4.496 4.420 -0.122 0.000 0.265 93 P C 0.318 177.526 177.300 -0.152 0.000 1.193 93 P CA -0.341 62.673 63.100 -0.143 0.000 0.765 93 P CB 0.436 32.017 31.700 -0.199 0.000 0.823 94 A N 4.099 126.831 122.820 -0.147 0.000 1.841 94 A HA -0.239 4.024 4.320 -0.094 0.000 0.214 94 A C -0.148 177.329 177.584 -0.180 0.000 1.195 94 A CA 2.166 54.128 52.037 -0.126 0.000 0.611 94 A CB 0.286 19.234 19.000 -0.087 0.000 0.835 94 A HN 0.532 8.599 8.150 -0.139 0.000 0.443 95 K N -5.146 115.076 120.400 -0.297 0.000 3.148 95 K HA -0.044 4.038 4.320 -0.397 0.000 0.219 95 K C -1.819 174.295 176.600 -0.810 0.000 2.206 95 K CA 0.465 56.491 56.287 -0.436 0.000 1.506 95 K CB 0.442 32.783 32.500 -0.264 0.000 2.496 95 K HN -0.258 7.805 8.250 -0.312 0.000 0.570 96 Y N -3.211 116.526 120.300 -0.939 0.000 2.818 96 Y HA 0.073 4.228 4.550 -0.659 0.000 0.341 96 Y C -2.204 173.093 175.900 -1.005 0.000 1.283 96 Y CA -0.792 56.591 58.100 -1.195 0.000 1.075 96 Y CB 3.224 40.399 38.460 -2.141 0.000 1.370 96 Y HN -0.692 7.186 8.280 -0.670 0.000 0.448 97 S N -1.424 114.123 115.700 -0.255 0.000 2.618 97 S HA 0.387 4.798 4.470 -0.100 0.000 0.277 97 S C -2.505 172.243 174.600 0.246 0.000 1.138 97 S CA -1.645 56.542 58.200 -0.022 0.000 0.844 97 S CB 2.562 65.796 63.200 0.057 0.000 1.127 97 S HN 0.101 8.447 8.310 0.061 0.000 0.474 98 Y N -4.895 115.630 120.300 0.376 0.000 2.677 98 Y HA 0.318 5.133 4.550 0.442 0.000 0.334 98 Y C -2.637 173.382 175.900 0.198 0.000 1.196 98 Y CA -2.226 56.081 58.100 0.345 0.000 1.059 98 Y CB 0.879 39.511 38.460 0.286 0.000 1.315 98 Y HN -0.155 8.214 8.280 0.148 0.000 0.455 99 V N -4.371 115.780 119.914 0.394 0.000 2.815 99 V HA 0.564 4.949 4.120 0.226 -0.130 0.314 99 V C -1.697 174.468 176.094 0.118 0.000 1.064 99 V CA -2.474 59.959 62.300 0.222 0.000 0.952 99 V CB 2.838 34.757 31.823 0.159 0.000 1.020 99 V HN 0.064 8.491 8.190 0.394 0.000 0.439 100 D N 3.956 124.395 120.400 0.066 0.000 2.093 100 D HA -0.034 4.606 4.640 -0.001 0.000 0.067 100 D C 0.441 176.745 176.300 0.008 0.000 1.444 100 D CA 0.934 54.936 54.000 0.002 0.000 1.102 100 D CB 1.208 41.962 40.800 -0.076 0.000 2.831 100 D HN -0.266 8.154 8.370 0.084 0.000 0.196 101 E N -0.147 120.057 120.200 0.006 0.000 2.086 101 E HA -0.244 4.105 4.350 -0.002 0.000 0.200 101 E C 0.066 176.678 176.600 0.021 0.000 1.012 101 E CA 2.049 58.455 56.400 0.009 0.000 0.812 101 E CB 0.228 29.936 29.700 0.013 0.000 0.743 101 E HN 0.223 8.583 8.360 0.001 0.000 0.453 102 N N -4.616 114.106 118.700 0.037 0.000 2.469 102 N HA 0.151 4.909 4.740 0.030 0.000 0.286 102 N C 0.114 175.654 175.510 0.051 0.000 1.275 102 N CA -0.601 52.473 53.050 0.039 0.000 0.790 102 N CB 2.289 40.800 38.487 0.040 0.000 1.446 102 N HN -0.318 8.091 8.380 0.048 0.000 0.501 103 G N -1.436 107.392 108.800 0.046 0.000 2.559 103 G HA2 -0.158 3.835 3.960 0.055 0.000 0.216 103 G HA3 -0.158 3.828 3.960 0.043 0.000 0.216 103 G C -0.437 174.502 174.900 0.065 0.000 1.126 103 G CA 0.476 45.607 45.100 0.052 0.000 0.778 103 G HN 0.322 8.634 8.290 0.037 0.000 0.543 104 E N 0.313 120.553 120.200 0.066 0.000 2.319 104 E HA 0.097 4.488 4.350 0.068 0.000 0.268 104 E C -0.431 176.231 176.600 0.103 0.000 1.050 104 E CA -0.652 55.792 56.400 0.073 0.000 0.878 104 E CB 0.828 30.563 29.700 0.058 0.000 1.066 104 E HN -0.471 7.859 8.360 0.058 0.065 0.406 105 T N -1.527 113.092 114.554 0.109 0.000 2.769 105 T HA -0.053 4.603 4.350 0.197 -0.188 0.293 105 T C 0.183 174.967 174.700 0.140 0.000 0.931 105 T CA 0.359 62.546 62.100 0.145 0.000 1.139 105 T CB -0.286 68.652 68.868 0.118 0.000 0.881 105 T HN 0.173 8.466 8.240 0.088 0.000 0.532 106 K N 5.710 126.235 120.400 0.209 0.000 2.288 106 K HA -0.078 4.323 4.320 0.134 0.000 0.201 106 K C 0.106 176.793 176.600 0.145 0.000 1.048 106 K CA 1.035 57.439 56.287 0.194 0.000 0.956 106 K CB 0.441 33.105 32.500 0.274 0.000 0.746 106 K HN 0.641 9.069 8.250 0.297 0.000 0.461 107 T N -2.658 111.943 114.554 0.078 0.000 0.541 107 T HA -0.317 4.000 4.350 -0.055 0.000 0.774 107 T C -0.197 174.460 174.700 -0.073 0.000 0.992 107 T CA 1.476 63.565 62.100 -0.018 0.000 4.077 107 T CB 0.006 68.886 68.868 0.020 0.000 2.303 107 T HN -0.867 7.412 8.240 0.116 0.030 0.398 108 W N 2.203 123.219 121.300 -0.474 0.000 2.408 108 W HA 0.008 4.398 4.660 -0.449 0.000 0.311 108 W C 1.137 177.585 176.519 -0.118 0.000 1.190 108 W CA 1.987 59.105 57.345 -0.379 0.000 1.321 108 W CB 0.151 29.410 29.460 -0.335 0.000 1.143 108 W HN 0.158 8.381 8.180 0.071 0.000 0.501 109 T N -3.594 111.044 114.554 0.140 0.000 2.715 109 T HA -0.232 4.174 4.350 0.093 0.000 0.320 109 T C 1.634 176.372 174.700 0.063 0.000 1.046 109 T CA 1.288 63.439 62.100 0.084 0.000 0.983 109 T CB 0.901 69.797 68.868 0.046 0.000 1.183 109 T HN -0.649 7.662 8.240 0.118 0.000 0.522 110 G N 0.491 109.318 108.800 0.045 0.000 5.452 110 G HA2 -0.278 3.700 3.960 0.029 0.000 0.310 110 G HA3 -0.278 3.706 3.960 0.040 0.000 0.310 110 G C -0.655 174.269 174.900 0.040 0.000 1.392 110 G CA 1.095 46.218 45.100 0.038 0.000 0.942 110 G HN 0.285 8.599 8.290 0.038 0.000 0.776 111 Q N 3.377 123.209 119.800 0.052 0.000 2.163 111 Q HA 0.219 4.580 4.340 0.036 0.000 0.267 111 Q C -0.627 175.410 176.000 0.062 0.000 0.833 111 Q CA -0.791 55.040 55.803 0.046 0.000 1.033 111 Q CB 0.837 29.596 28.738 0.036 0.000 1.318 111 Q HN 0.046 8.321 8.270 0.065 0.035 0.396 112 G N -0.346 108.508 108.800 0.090 0.000 2.688 112 G HA2 0.257 4.307 3.960 0.150 0.000 0.214 112 G HA3 0.257 4.573 3.960 0.224 -0.221 0.214 112 G C -0.760 174.178 174.900 0.063 0.000 1.211 112 G CA 0.174 45.362 45.100 0.147 0.000 0.853 112 G HN -0.329 8.011 8.290 0.084 0.000 0.591 113 R N -1.356 119.167 120.500 0.039 0.000 3.548 113 R HA -0.413 3.933 4.340 0.011 0.000 0.584 113 R C -1.613 174.624 176.300 -0.105 0.000 0.241 113 R CA 1.390 57.482 56.100 -0.013 0.000 1.804 113 R CB -2.152 28.150 30.300 0.003 0.000 0.899 113 R HN 0.357 8.571 8.270 0.075 0.102 0.609 114 T N -3.473 111.024 114.554 -0.095 0.000 2.900 114 T HA 0.397 4.726 4.350 -0.174 -0.083 0.303 114 T C -2.027 172.625 174.700 -0.080 0.000 1.142 114 T CA -2.920 59.103 62.100 -0.129 0.000 1.007 114 T CB 1.376 70.160 68.868 -0.141 0.000 1.156 114 T HN -0.058 8.151 8.240 -0.052 0.000 0.490 115 P HA 0.296 4.635 4.420 -0.135 0.000 0.275 115 P C -2.046 175.166 177.300 -0.145 0.000 1.228 115 P CA -0.405 62.626 63.100 -0.114 0.000 0.786 115 P CB 1.082 32.731 31.700 -0.085 0.000 0.927 116 A N 1.180 123.871 122.820 -0.214 0.000 4.978 116 A HA 0.136 4.334 4.320 -0.204 0.000 0.137 116 A C 1.146 178.511 177.584 -0.365 0.000 0.956 116 A CA 0.162 52.034 52.037 -0.275 0.000 1.577 116 A CB 0.575 19.391 19.000 -0.307 0.000 2.444 116 A HN -0.156 7.856 8.150 -0.230 0.000 1.089 117 V N 1.730 121.262 119.914 -0.637 0.000 2.568 117 V HA -0.386 3.504 4.120 -0.384 0.000 0.253 117 V C 1.556 177.419 176.094 -0.384 0.000 1.072 117 V CA 3.431 65.363 62.300 -0.612 0.000 1.084 117 V CB -0.240 30.916 31.823 -1.113 0.000 0.676 117 V HN 0.369 8.036 8.190 -0.871 0.000 0.469 118 I N -1.323 119.001 120.570 -0.409 0.000 2.399 118 I HA -0.507 3.634 4.170 -0.050 0.000 0.254 118 I C 1.724 177.784 176.117 -0.095 0.000 1.146 118 I CA 1.860 63.043 61.300 -0.195 0.000 1.412 118 I CB -1.819 36.017 38.000 -0.274 0.000 1.076 118 I HN -0.131 7.705 8.210 -0.568 0.034 0.432 119 K N -0.146 120.176 120.400 -0.129 0.000 2.009 119 K HA -0.399 3.884 4.320 -0.061 0.000 0.210 119 K C 2.571 179.139 176.600 -0.052 0.000 1.049 119 K CA 3.749 59.988 56.287 -0.081 0.000 0.929 119 K CB -0.608 31.838 32.500 -0.091 0.000 0.714 119 K HN 0.045 8.043 8.250 -0.188 0.140 0.440 120 K N -1.344 119.018 120.400 -0.063 0.000 2.057 120 K HA -0.220 4.081 4.320 -0.033 0.000 0.206 120 K C 2.148 178.745 176.600 -0.004 0.000 1.050 120 K CA 2.518 58.783 56.287 -0.036 0.000 0.935 120 K CB -0.463 32.009 32.500 -0.047 0.000 0.715 120 K HN -0.567 7.623 8.250 -0.101 0.000 0.439 121 A N 0.118 122.957 122.820 0.033 0.000 1.883 121 A HA -0.318 4.028 4.320 0.043 0.000 0.217 121 A C 2.436 180.047 177.584 0.046 0.000 1.186 121 A CA 3.248 55.334 52.037 0.081 0.000 0.624 121 A CB -0.643 18.527 19.000 0.285 0.000 0.822 121 A HN -0.175 7.917 8.150 0.018 0.069 0.444 122 M N -2.671 116.955 119.600 0.043 0.000 2.175 122 M HA -0.295 4.207 4.480 0.036 0.000 0.264 122 M C 2.870 179.174 176.300 0.007 0.000 1.063 122 M CA 2.018 57.334 55.300 0.027 0.000 1.119 122 M CB -1.487 31.125 32.600 0.020 0.000 1.377 122 M HN 0.250 8.458 8.290 0.040 0.106 0.415 123 D N 1.663 122.062 120.400 -0.002 0.000 2.104 123 D HA -0.207 4.428 4.640 -0.008 0.000 0.194 123 D C 1.680 177.975 176.300 -0.008 0.000 0.994 123 D CA 2.831 56.826 54.000 -0.008 0.000 0.830 123 D CB 0.072 40.863 40.800 -0.015 0.000 0.959 123 D HN -0.060 8.233 8.370 -0.005 0.074 0.452 124 E N -3.387 116.808 120.200 -0.009 0.000 2.463 124 E HA 0.032 4.374 4.350 -0.013 0.000 0.191 124 E C -1.706 174.885 176.600 -0.016 0.000 1.083 124 E CA -0.177 56.215 56.400 -0.013 0.000 0.872 124 E CB -0.392 29.297 29.700 -0.017 0.000 0.966 124 E HN -0.481 7.875 8.360 -0.007 0.000 0.491 125 Q N -4.371 115.423 119.800 -0.009 0.000 2.456 125 Q HA -0.398 4.021 4.340 0.001 -0.079 0.325 125 Q C -0.314 175.674 176.000 -0.020 0.000 1.453 125 Q CA 0.565 56.363 55.803 -0.008 0.000 0.848 125 Q CB -2.764 25.969 28.738 -0.009 0.000 1.123 125 Q HN -0.363 7.657 8.270 -0.004 0.248 0.374 126 G N -2.092 106.696 108.800 -0.019 0.000 2.367 126 G HA2 -0.365 3.562 3.960 -0.056 0.000 0.295 126 G HA3 -0.365 3.567 3.960 -0.046 0.000 0.295 126 G C -0.073 174.758 174.900 -0.116 0.000 1.019 126 G CA 0.545 45.609 45.100 -0.059 0.000 1.224 126 G HN 0.333 8.533 8.290 0.003 0.091 0.510 127 K N -0.355 119.973 120.400 -0.120 0.000 2.476 127 K HA 0.054 4.314 4.320 -0.099 0.000 0.196 127 K C -0.533 175.944 176.600 -0.206 0.000 1.025 127 K CA 1.033 57.247 56.287 -0.122 0.000 1.138 127 K CB 0.199 32.657 32.500 -0.070 0.000 0.860 127 K HN -0.645 7.552 8.250 -0.088 0.000 0.515 128 S N -1.936 113.519 115.700 -0.408 0.000 2.885 128 S HA 0.079 4.317 4.470 -0.385 0.000 0.238 128 S C -0.340 173.542 174.600 -1.196 0.000 0.766 128 S CA -0.347 57.463 58.200 -0.650 0.000 1.089 128 S CB -0.490 62.355 63.200 -0.591 0.000 1.396 128 S HN -0.689 7.272 8.310 -0.427 0.093 0.509 129 L N 1.472 122.278 121.223 -0.695 0.000 1.944 129 L HA -0.428 3.593 4.340 -0.532 0.000 0.218 129 L C 0.466 177.134 176.870 -0.337 0.000 1.075 129 L CA 3.645 58.194 54.840 -0.485 0.000 0.767 129 L CB -0.125 41.833 42.059 -0.169 0.000 0.890 129 L HN -0.765 7.209 8.230 -0.427 0.000 0.434 130 D N -5.089 115.218 120.400 -0.155 0.000 2.249 130 D HA -0.124 4.602 4.640 0.143 0.000 0.205 130 D C 1.197 177.512 176.300 0.024 0.000 0.962 130 D CA 2.696 56.705 54.000 0.014 0.000 0.860 130 D CB -0.278 40.536 40.800 0.024 0.000 0.955 130 D HN -0.071 8.206 8.370 -0.155 0.000 0.505 131 D N -1.439 118.901 120.400 -0.099 0.000 2.310 131 D HA -0.160 4.658 4.640 0.018 -0.167 0.212 131 D C 1.286 177.630 176.300 0.075 0.000 0.965 131 D CA 2.054 56.032 54.000 -0.036 0.000 0.879 131 D CB -0.269 40.477 40.800 -0.090 0.000 0.921 131 D HN 0.023 8.187 8.370 -0.203 0.085 0.510 132 F N -1.870 118.115 119.950 0.058 0.000 2.065 132 F HA -0.362 4.316 4.527 0.167 -0.051 0.298 132 F C 1.442 177.347 175.800 0.175 0.000 1.112 132 F CA 2.285 60.347 58.000 0.103 0.000 1.212 132 F CB -0.156 38.752 39.000 -0.154 0.000 0.975 132 F HN -0.328 7.808 8.300 -0.203 0.042 0.476 133 L N -2.906 118.594 121.223 0.461 0.000 2.672 133 L HA -0.040 4.410 4.340 0.183 0.000 0.238 133 L C -0.866 176.089 176.870 0.142 0.000 1.392 133 L CA -0.754 54.234 54.840 0.247 0.000 1.238 133 L CB -1.389 40.761 42.059 0.151 0.000 1.548 133 L HN -0.651 7.911 8.230 0.554 0.000 0.423 134 I N -4.259 116.395 120.570 0.139 0.000 5.919 134 I HA -0.457 3.770 4.170 0.095 0.000 0.050 134 I C -1.052 175.107 176.117 0.071 0.000 0.996 134 I CA 1.516 62.870 61.300 0.090 0.000 1.077 134 I CB -1.540 36.496 38.000 0.060 0.000 1.737 134 I HN -0.386 7.850 8.210 0.183 0.084 0.173 135 K N 2.497 122.924 120.400 0.046 0.000 2.206 135 K HA 0.181 4.521 4.320 0.034 0.000 0.264 135 K C -0.626 175.990 176.600 0.027 0.000 0.967 135 K CA -1.377 54.930 56.287 0.033 0.000 0.844 135 K CB 0.453 32.967 32.500 0.023 0.000 1.099 135 K HN -0.020 8.254 8.250 0.041 0.000 0.441 136 Q N 0.000 119.815 119.800 0.025 0.000 0.000 136 Q HA 0.000 4.348 4.340 0.014 0.000 0.000 136 Q CA 0.000 55.813 55.803 0.017 0.000 0.000 136 Q CB 0.000 28.750 28.738 0.020 0.000 0.000 136 Q HN 0.000 8.286 8.270 0.026 0.000 0.000