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 1dt7_22_Y DATA FIRST_RESID 92 DATA SEQUENCE SHLKSKKGQS TSRHKKLMFK TE 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 92 S HA 0.000 4.434 4.470 -0.060 0.000 0.327 92 S C 0.000 174.490 174.600 -0.184 0.000 1.055 92 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 92 S CB 0.000 63.103 63.200 -0.162 0.000 0.593 93 H N 3.145 122.215 119.070 -0.001 0.000 2.610 93 H HA 0.171 4.727 4.556 -0.000 0.000 0.336 93 H C -0.644 174.684 175.328 -0.000 0.000 1.087 93 H CA -0.131 55.916 56.048 -0.000 0.000 1.405 93 H CB 0.812 30.574 29.762 -0.000 0.000 1.460 93 H HN -0.362 7.980 8.280 0.103 0.000 0.538 94 L N 2.864 124.151 121.223 0.107 0.000 2.334 94 L HA 0.256 4.625 4.340 0.048 0.000 0.277 94 L C -0.302 176.605 176.870 0.062 0.000 1.075 94 L CA -0.331 54.545 54.840 0.061 0.000 0.804 94 L CB 0.749 42.828 42.059 0.034 0.000 1.174 94 L HN 0.121 8.417 8.230 0.109 0.000 0.438 95 K N 1.690 122.115 120.400 0.042 0.000 2.509 95 K HA 0.247 4.584 4.320 0.029 0.000 0.266 95 K C -1.512 175.100 176.600 0.019 0.000 0.987 95 K CA -1.143 55.162 56.287 0.030 0.000 0.868 95 K CB 1.240 33.756 32.500 0.026 0.000 1.421 95 K HN -0.069 8.202 8.250 0.035 0.000 0.444 96 S N -0.617 115.092 115.700 0.014 0.000 2.590 96 S HA 0.157 4.633 4.470 0.011 0.000 0.282 96 S C 0.494 175.099 174.600 0.008 0.000 1.136 96 S CA -1.134 57.072 58.200 0.010 0.000 1.030 96 S CB 1.029 64.234 63.200 0.009 0.000 1.195 96 S HN 0.122 8.440 8.310 0.013 0.000 0.506 97 K N -0.496 119.908 120.400 0.007 0.000 2.706 97 K HA 0.017 4.340 4.320 0.006 0.000 0.217 97 K C -0.334 176.269 176.600 0.005 0.000 1.019 97 K CA 1.030 57.320 56.287 0.006 0.000 1.181 97 K CB -0.617 31.885 32.500 0.004 0.000 0.940 97 K HN 0.212 8.465 8.250 0.006 0.000 0.491 98 K N -1.261 119.143 120.400 0.005 0.000 2.063 98 K HA -0.191 4.132 4.320 0.004 0.000 0.208 98 K C 0.964 177.566 176.600 0.005 0.000 1.048 98 K CA 0.898 57.187 56.287 0.004 0.000 0.928 98 K CB -0.196 32.306 32.500 0.003 0.000 0.713 98 K HN -0.217 7.897 8.250 0.006 0.139 0.442 99 G N -1.569 107.234 108.800 0.005 0.000 2.544 99 G HA2 -0.098 3.865 3.960 0.007 0.000 0.242 99 G HA3 -0.098 3.865 3.960 0.006 0.000 0.242 99 G C -1.472 173.433 174.900 0.007 0.000 1.247 99 G CA -0.127 44.977 45.100 0.006 0.000 0.840 99 G HN -0.203 8.084 8.290 0.006 0.006 0.578 100 Q N -0.882 118.924 119.800 0.010 0.000 2.451 100 Q HA 0.410 4.754 4.340 0.007 0.000 0.281 100 Q C 1.392 177.400 176.000 0.013 0.000 1.099 100 Q CA -1.538 54.271 55.803 0.010 0.000 0.806 100 Q CB 3.634 32.377 28.738 0.010 0.000 1.419 100 Q HN 0.084 8.361 8.270 0.012 0.000 0.427 101 S N 3.204 118.910 115.700 0.011 0.000 2.419 101 S HA -0.316 4.163 4.470 0.015 0.000 0.235 101 S C 1.337 175.956 174.600 0.031 0.000 1.019 101 S CA 2.818 61.027 58.200 0.015 0.000 0.982 101 S CB -0.192 63.013 63.200 0.008 0.000 0.789 101 S HN 0.522 8.836 8.310 0.007 0.000 0.490 102 T N 2.549 117.122 114.554 0.032 0.000 2.836 102 T HA -0.374 4.020 4.350 0.072 0.000 0.268 102 T C 1.355 176.108 174.700 0.089 0.000 1.080 102 T CA 3.116 65.254 62.100 0.064 0.000 1.128 102 T CB -0.712 68.186 68.868 0.050 0.000 0.839 102 T HN 0.157 8.376 8.240 0.019 0.032 0.507 103 S N 1.466 117.197 115.700 0.052 0.000 2.383 103 S HA -0.416 4.076 4.470 0.037 0.000 0.229 103 S C 1.841 176.463 174.600 0.037 0.000 1.030 103 S CA 4.002 62.224 58.200 0.037 0.000 1.002 103 S CB -0.202 63.009 63.200 0.018 0.000 0.829 103 S HN -0.090 8.079 8.310 0.037 0.163 0.467 104 R N -0.376 120.150 120.500 0.043 0.000 2.096 104 R HA -0.280 4.061 4.340 0.001 0.000 0.235 104 R C 2.657 178.996 176.300 0.066 0.000 1.127 104 R CA 2.529 58.649 56.100 0.033 0.000 0.968 104 R CB -0.681 29.639 30.300 0.033 0.000 0.861 104 R HN 0.294 8.478 8.270 0.042 0.112 0.440 105 H N -0.230 118.838 119.070 -0.003 0.000 2.422 105 H HA -0.221 4.342 4.556 0.012 0.000 0.298 105 H C 1.198 176.539 175.328 0.022 0.000 1.098 105 H CA 2.689 58.743 56.048 0.011 0.000 1.315 105 H CB 0.321 30.092 29.762 0.015 0.000 1.382 105 H HN -0.519 7.778 8.280 0.186 0.094 0.523 106 K N -1.611 118.783 120.400 -0.009 0.000 2.152 106 K HA -0.273 3.996 4.320 -0.084 0.000 0.206 106 K C 1.826 178.385 176.600 -0.067 0.000 1.048 106 K CA 2.927 59.182 56.287 -0.052 0.000 0.933 106 K CB -0.283 32.214 32.500 -0.004 0.000 0.721 106 K HN -0.325 7.814 8.250 0.064 0.150 0.447 107 K N -2.224 118.124 120.400 -0.087 0.000 2.103 107 K HA -0.299 3.913 4.320 -0.181 0.000 0.207 107 K C 2.829 179.310 176.600 -0.199 0.000 1.048 107 K CA 2.924 59.102 56.287 -0.182 0.000 0.930 107 K CB -0.333 32.042 32.500 -0.207 0.000 0.716 107 K HN -0.423 7.664 8.250 -0.061 0.127 0.444 108 L N -0.891 120.271 121.223 -0.102 0.000 2.201 108 L HA -0.203 4.251 4.340 0.191 0.000 0.212 108 L C 1.326 178.306 176.870 0.184 0.000 1.105 108 L CA 2.640 57.517 54.840 0.061 0.000 0.775 108 L CB -0.266 41.760 42.059 -0.055 0.000 0.913 108 L HN -0.683 7.369 8.230 -0.125 0.103 0.440 109 M N -1.994 117.603 119.600 -0.005 0.000 2.374 109 M HA -0.356 4.087 4.480 -0.061 0.000 0.264 109 M C 1.435 177.821 176.300 0.145 0.000 1.067 109 M CA 3.245 58.544 55.300 -0.002 0.000 1.103 109 M CB -0.477 32.083 32.600 -0.065 0.000 1.402 109 M HN -0.862 7.196 8.290 -0.119 0.160 0.444 110 F N -0.762 119.140 119.950 -0.080 0.000 2.184 110 F HA -0.363 4.139 4.527 -0.043 0.000 0.301 110 F C 0.611 176.386 175.800 -0.042 0.000 1.076 110 F CA 1.690 59.660 58.000 -0.050 0.000 1.295 110 F CB -1.435 37.541 39.000 -0.040 0.000 1.026 110 F HN -0.645 7.808 8.300 0.488 0.141 0.494 111 K N -1.047 118.928 120.400 -0.708 0.000 2.062 111 K HA -0.154 3.638 4.320 -0.880 0.000 0.205 111 K C 2.049 178.482 176.600 -0.279 0.000 1.051 111 K CA 2.508 58.364 56.287 -0.718 0.000 0.941 111 K CB -0.133 32.026 32.500 -0.568 0.000 0.719 111 K HN -0.599 7.583 8.250 -0.080 0.021 0.440 112 T N -6.044 108.425 114.554 -0.141 0.000 2.803 112 T HA -0.184 4.120 4.350 -0.076 0.000 0.269 112 T C -0.005 174.651 174.700 -0.073 0.000 1.052 112 T CA 1.839 63.891 62.100 -0.079 0.000 1.136 112 T CB 0.339 69.183 68.868 -0.041 0.000 0.864 112 T HN -0.706 7.375 8.240 -0.094 0.102 0.467 113 E N 0.000 120.156 120.200 -0.073 0.000 2.725 113 E HA 0.000 4.331 4.350 -0.032 0.000 0.291 113 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 113 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 113 E HN 0.000 8.198 8.360 -0.076 0.116 0.440