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 2k6u_1_A DATA FIRST_RESID 106 DATA SEQUENCE AAATNPARYc CLSGcTQQDL LTLCPYG 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 106 A HA 0.000 4.074 4.320 -0.411 0.000 0.244 106 A C 0.000 177.429 177.584 -0.258 0.000 1.274 106 A CA 0.000 51.880 52.037 -0.262 0.000 0.836 106 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 107 A N -1.359 121.302 122.820 -0.266 0.000 2.360 107 A HA -0.368 3.846 4.320 -0.177 0.000 0.289 107 A C -1.054 176.416 177.584 -0.190 0.000 1.437 107 A CA 0.441 52.365 52.037 -0.188 0.000 0.734 107 A CB -0.863 18.067 19.000 -0.115 0.000 1.145 107 A HN 0.433 8.410 8.150 -0.288 0.000 0.374 108 A N -0.651 122.020 122.820 -0.248 0.000 1.703 108 A HA 0.048 4.305 4.320 -0.105 0.000 0.211 108 A C -1.041 176.481 177.584 -0.103 0.000 1.773 108 A CA 1.181 53.119 52.037 -0.165 0.000 1.186 108 A CB 0.881 19.774 19.000 -0.179 0.000 1.117 108 A HN 0.105 8.066 8.150 -0.315 0.000 0.501 109 T N -2.006 112.476 114.554 -0.121 0.000 2.696 109 T HA 0.160 4.496 4.350 -0.023 0.000 0.291 109 T C -1.126 173.562 174.700 -0.020 0.000 1.095 109 T CA -1.888 60.200 62.100 -0.020 0.000 1.026 109 T CB 1.465 70.377 68.868 0.074 0.000 1.390 109 T HN -0.445 7.637 8.240 -0.264 0.000 0.513 110 N N 1.038 119.749 118.700 0.019 0.000 2.265 110 N HA -0.087 4.645 4.740 -0.013 0.000 0.231 110 N C -0.217 175.322 175.510 0.048 0.000 1.266 110 N CA -0.268 52.792 53.050 0.016 0.000 0.862 110 N CB -0.321 38.179 38.487 0.022 0.000 1.100 110 N HN 0.037 8.433 8.380 0.027 0.000 0.439 111 P HA -0.198 4.245 4.420 0.038 0.000 0.203 111 P C 0.738 178.098 177.300 0.098 0.000 0.968 111 P CA 2.316 65.441 63.100 0.042 0.000 0.904 111 P CB -0.119 31.577 31.700 -0.006 0.000 0.646 112 A N -2.763 120.091 122.820 0.056 0.000 1.927 112 A HA -0.263 4.086 4.320 0.048 0.000 0.220 112 A C 2.173 179.785 177.584 0.046 0.000 1.185 112 A CA 3.208 55.273 52.037 0.046 0.000 0.639 112 A CB -1.007 18.009 19.000 0.026 0.000 0.820 112 A HN 0.182 8.352 8.150 0.034 0.000 0.451 113 R N -3.548 116.984 120.500 0.053 0.000 2.103 113 R HA -0.286 4.068 4.340 0.024 0.000 0.242 113 R C 2.169 178.509 176.300 0.067 0.000 1.142 113 R CA 2.486 58.615 56.100 0.048 0.000 0.960 113 R CB -0.951 29.379 30.300 0.049 0.000 0.858 113 R HN 0.159 8.448 8.270 0.050 0.011 0.439 114 Y N 1.677 121.970 120.300 -0.012 0.000 2.133 114 Y HA -0.244 4.301 4.550 -0.009 0.000 0.287 114 Y C 1.946 177.842 175.900 -0.007 0.000 1.134 114 Y CA 3.570 61.663 58.100 -0.010 0.000 1.133 114 Y CB -0.203 38.249 38.460 -0.014 0.000 0.987 114 Y HN -0.475 7.843 8.280 0.215 0.091 0.502 115 c N -2.023 116.515 118.600 -0.104 0.000 2.430 115 c HA -0.141 4.328 4.570 -0.409 -0.145 0.288 115 c C 1.902 175.891 174.090 -0.168 0.000 1.448 115 c CA 2.753 58.967 56.329 -0.192 0.000 1.784 115 c CB -3.023 39.490 42.510 0.006 0.000 1.776 115 c HN -0.177 8.149 8.230 0.160 0.000 0.547 116 C N 0.686 119.912 119.300 -0.122 0.000 2.541 116 C HA -0.021 4.394 4.460 -0.074 0.000 0.284 116 C C 1.139 176.066 174.990 -0.105 0.000 1.341 116 C CA 1.951 60.918 59.018 -0.084 0.000 1.732 116 C CB -0.853 26.863 27.740 -0.040 0.000 2.126 116 C HN -0.351 7.624 8.230 -0.094 0.199 0.505 117 L N 0.396 121.547 121.223 -0.120 0.000 1.925 117 L HA -0.216 4.082 4.340 -0.069 0.000 0.214 117 L C 1.449 178.232 176.870 -0.145 0.000 1.091 117 L CA 2.300 57.078 54.840 -0.103 0.000 0.768 117 L CB 0.171 42.190 42.059 -0.068 0.000 0.887 117 L HN -0.365 7.796 8.230 -0.115 0.000 0.433 118 S N -2.494 113.069 115.700 -0.229 0.000 2.335 118 S HA -0.094 4.299 4.470 -0.129 0.000 0.216 118 S C 0.383 174.835 174.600 -0.246 0.000 1.032 118 S CA 1.175 59.240 58.200 -0.224 0.000 1.000 118 S CB 0.954 64.006 63.200 -0.246 0.000 0.928 118 S HN -0.276 7.869 8.310 -0.276 0.000 0.434 119 G N 0.191 108.746 108.800 -0.408 0.000 2.341 119 G HA2 -0.132 3.814 3.960 -0.204 0.000 0.293 119 G HA3 -0.132 3.724 3.960 -0.173 0.000 0.293 119 G C -2.502 172.223 174.900 -0.292 0.000 1.298 119 G CA -0.052 44.888 45.100 -0.268 0.000 0.868 119 G HN -0.862 7.007 8.290 -0.702 0.000 0.540 120 c N 1.734 120.268 118.600 -0.110 0.000 3.050 120 c HA 0.159 4.760 4.570 0.051 0.000 0.416 120 c C -0.979 173.120 174.090 0.016 0.000 0.994 120 c CA -0.145 56.181 56.329 -0.005 0.000 1.222 120 c CB 2.189 44.716 42.510 0.027 0.000 1.612 120 c HN 0.275 8.455 8.230 -0.084 0.000 0.550 121 T N 3.193 117.770 114.554 0.039 0.000 2.788 121 T HA 0.199 4.559 4.350 0.018 0.000 0.280 121 T C 0.686 175.409 174.700 0.038 0.000 0.984 121 T CA -0.926 61.192 62.100 0.031 0.000 0.972 121 T CB 1.839 70.726 68.868 0.032 0.000 1.039 121 T HN 0.144 8.647 8.240 0.061 -0.226 0.530 122 Q N 0.077 119.895 119.800 0.030 0.000 2.197 122 Q HA -0.369 3.991 4.340 0.032 0.000 0.207 122 Q C 2.031 178.056 176.000 0.041 0.000 0.984 122 Q CA 3.642 59.464 55.803 0.032 0.000 0.869 122 Q CB -0.111 28.641 28.738 0.023 0.000 0.906 122 Q HN 0.480 8.764 8.270 0.024 0.000 0.426 123 Q N -1.726 118.100 119.800 0.043 0.000 2.033 123 Q HA -0.213 4.155 4.340 0.047 0.000 0.196 123 Q C 2.269 178.308 176.000 0.065 0.000 0.970 123 Q CA 2.664 58.496 55.803 0.049 0.000 0.828 123 Q CB -0.322 28.441 28.738 0.042 0.000 0.895 123 Q HN -0.577 7.687 8.270 0.039 0.029 0.440 124 D N -0.979 119.465 120.400 0.073 0.000 2.309 124 D HA -0.280 4.409 4.640 0.082 0.000 0.212 124 D C 1.288 177.645 176.300 0.096 0.000 0.968 124 D CA 2.899 56.956 54.000 0.095 0.000 0.882 124 D CB -0.205 40.683 40.800 0.147 0.000 0.918 124 D HN -0.697 7.713 8.370 0.068 0.000 0.503 125 L N -3.318 117.955 121.223 0.083 0.000 2.202 125 L HA 0.162 4.553 4.340 0.086 0.000 0.205 125 L C 1.591 178.523 176.870 0.104 0.000 1.083 125 L CA 1.821 56.711 54.840 0.083 0.000 0.790 125 L CB 0.795 42.890 42.059 0.060 0.000 0.942 125 L HN -0.262 7.856 8.230 0.072 0.155 0.452 126 L N -0.665 120.613 121.223 0.092 0.000 2.127 126 L HA -0.188 4.200 4.340 0.080 0.000 0.211 126 L C 1.316 178.290 176.870 0.174 0.000 1.089 126 L CA 2.879 57.776 54.840 0.097 0.000 0.757 126 L CB -0.597 41.501 42.059 0.064 0.000 0.899 126 L HN -0.082 7.986 8.230 0.075 0.207 0.434 127 T N -1.909 112.756 114.554 0.185 0.000 3.188 127 T HA 0.044 4.635 4.350 0.401 0.000 0.250 127 T C -0.042 174.782 174.700 0.207 0.000 1.077 127 T CA 0.913 63.167 62.100 0.257 0.000 0.967 127 T CB 0.019 68.955 68.868 0.113 0.000 1.006 127 T HN -0.234 8.053 8.240 0.128 0.030 0.552 128 L N -0.493 120.891 121.223 0.268 0.000 3.360 128 L HA 0.254 4.441 4.340 -0.256 0.000 0.303 128 L C -0.731 176.322 176.870 0.305 0.000 1.218 128 L CA 0.317 55.216 54.840 0.098 0.000 1.059 128 L CB 1.087 43.161 42.059 0.026 0.000 1.468 128 L HN -0.017 8.157 8.230 0.261 0.212 0.614 129 C N 0.614 120.134 119.300 0.366 0.000 2.587 129 C HA 0.223 4.793 4.460 0.182 0.000 0.287 129 C C -1.283 173.799 174.990 0.154 0.000 1.374 129 C CA 0.790 59.936 59.018 0.213 0.000 1.770 129 C CB -0.946 26.855 27.740 0.102 0.000 2.137 129 C HN -0.333 8.119 8.230 0.370 0.000 0.550 130 P HA 0.087 4.397 4.420 -0.182 0.000 0.235 130 P C -1.587 175.250 177.300 -0.772 0.000 1.765 130 P CA 1.121 63.994 63.100 -0.379 0.000 1.034 130 P CB -2.274 29.177 31.700 -0.416 0.000 1.984 131 Y N -1.398 118.905 120.300 0.005 0.000 3.189 131 Y HA 0.138 4.690 4.550 0.003 0.000 0.213 131 Y C 0.728 176.630 175.900 0.004 0.000 1.032 131 Y CA 0.498 58.600 58.100 0.004 0.000 1.482 131 Y CB 1.068 39.531 38.460 0.004 0.000 1.460 131 Y HN 0.378 8.652 8.280 0.093 0.061 0.398 132 G N 0.000 108.916 108.800 0.193 0.000 5.446 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 4.017 3.960 0.095 0.000 0.244 132 G CA 0.000 45.161 45.100 0.103 0.000 0.502 132 G HN 0.000 8.443 8.290 0.255 0.000 0.925