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 2k6t_1_A DATA FIRST_RESID 106 DATA SEQUENCE AAATNPARYc CLSGcTQQDL LTLCPY 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 4.316 4.320 -0.006 0.000 0.244 106 A C 0.000 177.582 177.584 -0.003 0.000 1.274 106 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 107 A N -0.090 122.728 122.820 -0.003 0.000 2.346 107 A HA -0.003 4.322 4.320 0.008 0.000 0.255 107 A C -0.174 177.405 177.584 -0.008 0.000 1.113 107 A CA -0.416 51.621 52.037 0.001 0.000 0.798 107 A CB 0.534 19.536 19.000 0.003 0.000 1.073 107 A HN -0.052 8.096 8.150 -0.004 0.000 0.502 108 A N -1.162 121.656 122.820 -0.004 0.000 3.042 108 A HA 0.334 4.629 4.320 -0.043 0.000 0.229 108 A C 0.261 177.836 177.584 -0.014 0.000 1.185 108 A CA -0.320 51.700 52.037 -0.029 0.000 0.844 108 A CB 0.440 19.403 19.000 -0.063 0.000 1.403 108 A HN 0.161 8.318 8.150 0.013 0.000 0.555 109 T N -0.650 113.885 114.554 -0.031 0.000 3.092 109 T HA 0.009 4.359 4.350 0.000 0.000 0.374 109 T C -0.480 174.254 174.700 0.058 0.000 1.190 109 T CA -0.758 61.343 62.100 0.002 0.000 1.021 109 T CB 0.650 69.508 68.868 -0.017 0.000 1.556 109 T HN -0.331 7.857 8.240 -0.087 0.000 0.540 110 N N 1.931 120.676 118.700 0.076 0.000 2.402 110 N HA 0.255 5.038 4.740 0.072 0.000 0.252 110 N C -1.140 174.466 175.510 0.159 0.000 1.118 110 N CA -0.820 52.284 53.050 0.090 0.000 0.945 110 N CB 0.303 38.827 38.487 0.062 0.000 1.147 110 N HN 0.116 8.533 8.380 0.061 0.000 0.495 111 P HA -0.191 4.486 4.420 0.428 0.000 0.216 111 P C 0.830 178.131 177.300 0.003 0.000 1.150 111 P CA 2.645 65.848 63.100 0.171 0.000 0.837 111 P CB 0.280 32.044 31.700 0.106 0.000 0.786 112 A N -2.258 120.570 122.820 0.014 0.000 1.908 112 A HA -0.206 4.088 4.320 -0.044 0.000 0.218 112 A C 2.793 180.370 177.584 -0.012 0.000 1.181 112 A CA 3.071 55.099 52.037 -0.015 0.000 0.627 112 A CB -0.731 18.270 19.000 0.001 0.000 0.818 112 A HN 0.306 8.465 8.150 0.037 0.013 0.445 113 R N -1.329 119.190 120.500 0.032 0.000 2.062 113 R HA -0.188 4.166 4.340 0.023 0.000 0.226 113 R C 1.779 178.126 176.300 0.078 0.000 1.125 113 R CA 1.991 58.119 56.100 0.046 0.000 0.966 113 R CB -0.422 29.914 30.300 0.060 0.000 0.861 113 R HN -0.674 7.622 8.270 0.052 0.005 0.433 114 Y N 0.330 120.631 120.300 0.002 0.000 2.114 114 Y HA -0.379 4.172 4.550 0.002 0.000 0.282 114 Y C 1.988 177.889 175.900 0.003 0.000 1.165 114 Y CA 2.131 60.233 58.100 0.002 0.000 1.148 114 Y CB -0.551 37.911 38.460 0.002 0.000 0.972 114 Y HN 0.202 8.612 8.280 0.217 0.000 0.504 115 c N -2.823 115.484 118.600 -0.488 0.000 2.448 115 c HA -0.144 4.221 4.570 -0.584 -0.145 0.280 115 c C 2.255 176.240 174.090 -0.175 0.000 1.398 115 c CA 2.224 58.267 56.329 -0.477 0.000 1.774 115 c CB -2.672 39.564 42.510 -0.456 0.000 1.888 115 c HN 0.273 8.156 8.230 -0.399 0.108 0.519 116 C N 0.801 120.044 119.300 -0.095 0.000 2.429 116 C HA -0.264 4.166 4.460 -0.050 0.000 0.277 116 C C 1.383 176.363 174.990 -0.017 0.000 1.262 116 C CA 3.435 62.427 59.018 -0.043 0.000 1.733 116 C CB -1.399 26.330 27.740 -0.019 0.000 2.010 116 C HN -0.456 7.583 8.230 -0.089 0.137 0.483 117 L N -0.797 120.431 121.223 0.010 0.000 2.127 117 L HA -0.138 4.214 4.340 0.019 0.000 0.203 117 L C 1.542 178.431 176.870 0.031 0.000 1.080 117 L CA 2.468 57.325 54.840 0.029 0.000 0.768 117 L CB 0.377 42.469 42.059 0.055 0.000 0.924 117 L HN -0.239 8.003 8.230 0.021 0.000 0.444 118 S N -3.433 112.293 115.700 0.044 0.000 2.620 118 S HA 0.118 4.613 4.470 0.040 0.000 0.234 118 S C -0.351 174.246 174.600 -0.005 0.000 1.064 118 S CA -0.161 58.068 58.200 0.049 0.000 0.920 118 S CB 2.189 65.469 63.200 0.132 0.000 0.826 118 S HN -0.464 7.878 8.310 0.053 0.000 0.557 119 G N 0.104 108.854 108.800 -0.084 0.000 2.357 119 G HA2 -0.210 3.754 3.960 -0.154 0.000 0.643 119 G HA3 -0.210 3.708 3.960 -0.071 0.000 0.643 119 G C -2.296 172.477 174.900 -0.211 0.000 1.358 119 G CA -0.517 44.504 45.100 -0.132 0.000 0.986 119 G HN -0.883 7.287 8.290 -0.128 0.043 0.620 120 c N 0.674 119.164 118.600 -0.184 0.000 2.686 120 c HA 0.354 4.856 4.570 -0.114 0.000 0.318 120 c C -0.267 173.785 174.090 -0.063 0.000 1.160 120 c CA -1.372 54.861 56.329 -0.160 0.000 1.396 120 c CB 3.006 45.358 42.510 -0.264 0.000 1.924 120 c HN 0.146 8.292 8.230 -0.141 0.000 0.471 121 T N 1.333 115.878 114.554 -0.016 0.000 2.849 121 T HA 0.088 4.433 4.350 -0.008 0.000 0.284 121 T C 0.946 175.645 174.700 -0.001 0.000 1.004 121 T CA -1.719 60.380 62.100 -0.002 0.000 1.021 121 T CB 1.178 70.056 68.868 0.017 0.000 1.013 121 T HN 0.024 8.269 8.240 0.009 0.000 0.527 122 Q N 0.689 120.489 119.800 -0.000 0.000 2.376 122 Q HA -0.403 3.936 4.340 -0.002 0.000 0.211 122 Q C 2.127 178.134 176.000 0.012 0.000 0.986 122 Q CA 3.634 59.438 55.803 0.002 0.000 0.886 122 Q CB -0.372 28.367 28.738 0.002 0.000 0.927 122 Q HN 0.643 8.913 8.270 -0.001 0.000 0.457 123 Q N -0.814 118.997 119.800 0.018 0.000 1.994 123 Q HA -0.300 4.054 4.340 0.023 0.000 0.198 123 Q C 2.005 178.026 176.000 0.035 0.000 0.976 123 Q CA 2.978 58.797 55.803 0.026 0.000 0.828 123 Q CB -0.475 28.280 28.738 0.029 0.000 0.894 123 Q HN 0.179 8.403 8.270 0.016 0.056 0.432 124 D N 0.304 120.731 120.400 0.045 0.000 2.103 124 D HA -0.277 4.413 4.640 0.083 0.000 0.190 124 D C 2.977 179.302 176.300 0.042 0.000 0.997 124 D CA 3.458 57.497 54.000 0.065 0.000 0.833 124 D CB 0.192 41.043 40.800 0.084 0.000 0.961 124 D HN -0.748 7.647 8.370 0.042 0.000 0.447 125 L N -1.050 120.182 121.223 0.015 0.000 2.127 125 L HA -0.355 3.990 4.340 0.008 0.000 0.211 125 L C 1.942 178.826 176.870 0.024 0.000 1.089 125 L CA 3.076 57.921 54.840 0.009 0.000 0.757 125 L CB -0.286 41.769 42.059 -0.007 0.000 0.899 125 L HN 0.043 8.275 8.230 0.005 0.000 0.434 126 L N -5.497 115.742 121.223 0.026 0.000 2.191 126 L HA -0.240 4.119 4.340 0.031 0.000 0.212 126 L C 0.908 177.802 176.870 0.039 0.000 1.103 126 L CA 2.321 57.179 54.840 0.031 0.000 0.769 126 L CB -0.052 42.023 42.059 0.026 0.000 0.908 126 L HN -0.082 7.928 8.230 0.023 0.234 0.438 127 T N -5.602 108.975 114.554 0.039 0.000 3.069 127 T HA 0.004 4.377 4.350 0.038 0.000 0.252 127 T C 0.442 175.167 174.700 0.041 0.000 1.053 127 T CA 0.123 62.246 62.100 0.040 0.000 0.964 127 T CB 0.803 69.695 68.868 0.039 0.000 1.005 127 T HN -0.226 7.883 8.240 0.039 0.154 0.532 128 L N 0.120 121.369 121.223 0.042 0.000 2.513 128 L HA 0.096 4.460 4.340 0.041 0.000 0.222 128 L C 0.923 177.816 176.870 0.039 0.000 1.096 128 L CA -0.214 54.650 54.840 0.040 0.000 0.857 128 L CB 0.926 43.008 42.059 0.038 0.000 1.026 128 L HN -0.747 7.309 8.230 0.040 0.199 0.469 129 C N -1.339 117.991 119.300 0.051 0.000 2.656 129 C HA 0.236 4.739 4.460 0.071 0.000 0.391 129 C C -0.799 174.233 174.990 0.069 0.000 1.300 129 C CA -3.397 55.667 59.018 0.077 0.000 2.302 129 C CB -0.400 27.403 27.740 0.106 0.000 2.655 129 C HN -0.536 7.691 8.230 0.050 0.033 0.656 130 P HA 0.155 4.523 4.420 -0.088 0.000 0.253 130 P C -1.865 175.263 177.300 -0.286 0.000 1.508 130 P CA 0.093 63.140 63.100 -0.087 0.000 0.883 130 P CB -1.041 30.589 31.700 -0.117 0.000 1.519 131 Y N 0.000 120.303 120.300 0.004 0.000 2.660 131 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 131 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 131 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 131 Y HN 0.000 8.257 8.280 0.165 0.122 0.758