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 1kls_6_A DATA FIRST_RESID 1 DATA SEQUENCE KTYQCQYCEL RSADSSNLKT HIKTKHSKEK 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 1 K HA 0.000 4.265 4.320 -0.091 0.000 0.191 1 K C 0.000 176.486 176.600 -0.190 0.000 0.988 1 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 2 T N 0.204 114.644 114.554 -0.190 0.000 2.919 2 T HA 0.278 4.567 4.350 -0.103 0.000 0.282 2 T C -0.270 174.246 174.700 -0.308 0.000 1.020 2 T CA -0.556 61.453 62.100 -0.150 0.000 0.994 2 T CB 0.999 69.865 68.868 -0.004 0.000 1.180 2 T HN -0.044 8.105 8.240 -0.151 0.000 0.566 3 Y N 1.313 121.612 120.300 -0.002 0.000 2.931 3 Y HA 0.076 4.631 4.550 0.008 0.000 0.330 3 Y C -1.998 173.901 175.900 -0.002 0.000 1.115 3 Y CA -0.479 57.623 58.100 0.003 0.000 1.283 3 Y CB -1.212 37.252 38.460 0.006 0.000 1.215 3 Y HN 0.544 9.047 8.280 0.372 0.000 0.534 4 Q N 2.088 121.928 119.800 0.065 0.000 2.399 4 Q HA 0.428 4.910 4.340 0.043 -0.116 0.276 4 Q C -1.027 174.998 176.000 0.041 0.000 1.098 4 Q CA -2.024 53.802 55.803 0.039 0.000 0.827 4 Q CB 3.333 32.075 28.738 0.007 0.000 1.386 4 Q HN -0.186 8.087 8.270 0.005 0.000 0.443 5 C N 4.685 124.013 119.300 0.047 0.000 2.758 5 C HA -0.013 4.567 4.460 0.200 0.000 0.371 5 C C -0.359 174.642 174.990 0.018 0.000 1.342 5 C CA 0.639 59.731 59.018 0.123 0.000 2.257 5 C CB 1.104 28.961 27.740 0.195 0.000 2.621 5 C HN 0.272 8.512 8.230 0.016 0.000 0.730 6 Q N 2.212 121.984 119.800 -0.046 0.000 2.135 6 Q HA 0.273 4.450 4.340 -0.270 0.000 0.231 6 Q C -1.090 174.402 176.000 -0.847 0.000 0.817 6 Q CA 0.789 56.355 55.803 -0.394 0.000 1.073 6 Q CB 0.222 28.684 28.738 -0.460 0.000 1.176 6 Q HN 0.474 8.826 8.270 0.137 0.000 0.478 7 Y N -2.643 117.560 120.300 -0.162 0.000 2.844 7 Y HA 0.047 4.453 4.550 -0.240 0.000 0.256 7 Y C 0.380 176.152 175.900 -0.213 0.000 1.134 7 Y CA 1.224 59.113 58.100 -0.351 0.000 1.209 7 Y CB 2.077 39.909 38.460 -1.047 0.000 1.418 7 Y HN -0.230 7.957 8.280 -0.043 0.067 0.459 8 C N -1.241 118.105 119.300 0.076 0.000 2.508 8 C HA 0.201 4.725 4.460 0.107 0.000 0.303 8 C C -0.617 174.428 174.990 0.092 0.000 1.496 8 C CA -0.606 58.499 59.018 0.145 0.000 2.041 8 C CB 2.456 30.381 27.740 0.309 0.000 2.011 8 C HN -0.099 8.225 8.230 0.157 0.000 0.655 9 E N -1.707 118.552 120.200 0.097 0.000 2.320 9 E HA -0.189 4.174 4.350 0.021 0.000 0.212 9 E C -2.199 174.409 176.600 0.013 0.000 1.181 9 E CA -0.249 56.174 56.400 0.038 0.000 0.573 9 E CB -1.941 27.775 29.700 0.027 0.000 0.795 9 E HN -0.050 8.406 8.360 0.160 0.000 0.458 10 L N -0.237 120.971 121.223 -0.025 0.000 2.344 10 L HA 0.322 4.616 4.340 -0.077 0.000 0.272 10 L C -1.869 174.941 176.870 -0.100 0.000 1.035 10 L CA -0.750 54.013 54.840 -0.129 0.000 0.807 10 L CB 2.714 44.516 42.059 -0.428 0.000 1.237 10 L HN -0.170 8.065 8.230 0.009 0.000 0.442 11 R N 0.565 121.018 120.500 -0.077 0.000 2.711 11 R HA 0.521 4.860 4.340 -0.001 0.000 0.284 11 R C -1.147 175.142 176.300 -0.019 0.000 0.968 11 R CA -1.348 54.737 56.100 -0.024 0.000 0.924 11 R CB 2.189 32.487 30.300 -0.004 0.000 1.162 11 R HN 0.212 8.433 8.270 -0.082 0.000 0.465 12 S N 0.889 116.608 115.700 0.032 0.000 2.740 12 S HA 0.269 4.733 4.470 -0.010 0.000 0.300 12 S C -1.280 173.331 174.600 0.017 0.000 1.147 12 S CA -1.283 56.931 58.200 0.024 0.000 0.871 12 S CB 3.136 66.374 63.200 0.064 0.000 1.173 12 S HN 0.437 8.791 8.310 0.072 0.000 0.510 13 A N -0.898 121.852 122.820 -0.117 0.000 2.009 13 A HA 0.272 4.527 4.320 -0.109 0.000 0.197 13 A C -1.715 175.376 177.584 -0.821 0.000 1.471 13 A CA 0.386 52.273 52.037 -0.250 0.000 0.973 13 A CB 1.108 20.014 19.000 -0.158 0.000 1.020 13 A HN 0.192 8.264 8.150 -0.130 0.000 0.476 14 D N -3.817 116.167 120.400 -0.693 0.000 2.493 14 D HA 0.110 3.887 4.640 -1.438 0.000 0.239 14 D C -1.492 174.569 176.300 -0.398 0.000 1.049 14 D CA -1.233 52.278 54.000 -0.815 0.000 1.008 14 D CB 2.043 42.632 40.800 -0.352 0.000 1.398 14 D HN -0.613 7.536 8.370 -0.369 0.000 0.513 15 S N 0.520 116.146 115.700 -0.123 0.000 2.532 15 S HA 0.225 4.850 4.470 0.158 -0.060 0.301 15 S C -0.382 174.256 174.600 0.063 0.000 1.083 15 S CA -1.450 56.837 58.200 0.145 0.000 1.025 15 S CB 0.712 64.117 63.200 0.341 0.000 1.056 15 S HN -0.020 8.194 8.310 -0.159 0.000 0.494 16 S N 6.224 121.961 115.700 0.061 0.000 3.266 16 S HA 0.260 4.802 4.470 0.119 0.000 0.209 16 S C -1.059 173.581 174.600 0.067 0.000 1.409 16 S CA -0.028 58.221 58.200 0.082 0.000 1.179 16 S CB -0.992 62.249 63.200 0.069 0.000 1.218 16 S HN 0.270 8.606 8.310 0.043 0.000 0.514 17 N N 0.846 119.578 118.700 0.053 0.000 2.268 17 N HA 0.014 4.781 4.740 0.045 0.000 0.204 17 N C -0.342 175.215 175.510 0.078 0.000 1.124 17 N CA 0.165 53.240 53.050 0.041 0.000 0.838 17 N CB 0.478 38.961 38.487 -0.006 0.000 0.994 17 N HN -0.427 7.909 8.380 0.043 0.070 0.489 18 L N -2.873 118.422 121.223 0.120 0.000 2.435 18 L HA 0.252 4.683 4.340 0.152 0.000 0.195 18 L C 0.497 177.481 176.870 0.190 0.000 1.072 18 L CA 1.505 56.444 54.840 0.165 0.000 0.833 18 L CB 0.418 42.601 42.059 0.207 0.000 1.081 18 L HN -0.325 7.859 8.230 0.122 0.119 0.485 19 K N -0.874 119.618 120.400 0.153 0.000 2.044 19 K HA -0.373 4.042 4.320 0.158 0.000 0.210 19 K C 2.095 178.765 176.600 0.116 0.000 1.049 19 K CA 3.417 59.785 56.287 0.135 0.000 0.927 19 K CB -1.029 31.531 32.500 0.100 0.000 0.713 19 K HN 0.161 8.497 8.250 0.143 0.000 0.443 20 T N 0.738 115.350 114.554 0.097 0.000 2.620 20 T HA -0.435 3.940 4.350 0.042 0.000 0.267 20 T C 1.315 176.056 174.700 0.068 0.000 1.044 20 T CA 5.230 67.370 62.100 0.068 0.000 1.161 20 T CB -0.335 68.570 68.868 0.062 0.000 0.862 20 T HN -0.583 7.717 8.240 0.095 -0.003 0.438 21 H N 2.297 121.390 119.070 0.038 0.000 2.253 21 H HA -0.264 4.287 4.556 -0.008 0.000 0.296 21 H C 2.044 177.385 175.328 0.021 0.000 1.074 21 H CA 3.474 59.537 56.048 0.025 0.000 1.263 21 H CB -0.133 29.666 29.762 0.061 0.000 1.363 21 H HN -0.876 7.455 8.280 0.222 0.082 0.489 22 I N -0.176 120.426 120.570 0.054 0.000 2.074 22 I HA -0.655 3.662 4.170 0.245 0.000 0.238 22 I C 2.061 178.133 176.117 -0.076 0.000 1.037 22 I CA 3.997 65.365 61.300 0.114 0.000 1.301 22 I CB -0.167 38.019 38.000 0.309 0.000 1.016 22 I HN -0.386 8.016 8.210 0.319 0.000 0.400 23 K N -0.455 119.930 120.400 -0.025 0.000 2.030 23 K HA -0.329 3.972 4.320 -0.032 0.000 0.222 23 K C 2.939 179.470 176.600 -0.115 0.000 1.056 23 K CA 2.639 58.897 56.287 -0.049 0.000 0.957 23 K CB -0.569 31.923 32.500 -0.014 0.000 0.727 23 K HN 0.156 8.428 8.250 0.036 0.000 0.452 24 T N 0.926 115.394 114.554 -0.143 0.000 2.737 24 T HA -0.294 3.983 4.350 -0.121 0.000 0.265 24 T C 2.219 176.769 174.700 -0.249 0.000 1.038 24 T CA 4.560 66.560 62.100 -0.166 0.000 1.144 24 T CB 0.009 68.798 68.868 -0.131 0.000 0.866 24 T HN -0.514 7.653 8.240 -0.121 0.000 0.434 25 K N -2.246 117.892 120.400 -0.437 0.000 2.393 25 K HA 0.171 4.461 4.320 -0.362 -0.187 0.193 25 K C 1.076 177.254 176.600 -0.704 0.000 1.026 25 K CA 1.212 57.148 56.287 -0.584 0.000 1.064 25 K CB 0.278 32.304 32.500 -0.790 0.000 0.833 25 K HN -0.405 7.540 8.250 -0.507 0.000 0.521 26 H N -2.831 116.061 119.070 -0.298 0.000 2.824 26 H HA 0.213 4.575 4.556 -0.323 0.000 0.238 26 H C 0.511 175.623 175.328 -0.361 0.000 0.931 26 H CA 1.087 56.894 56.048 -0.402 0.000 1.090 26 H CB 2.718 32.039 29.762 -0.734 0.000 1.433 26 H HN -0.001 8.034 8.280 -0.408 0.000 0.437 27 S N -2.223 113.372 115.700 -0.176 0.000 2.592 27 S HA 0.132 4.528 4.470 -0.123 0.000 0.243 27 S C -0.546 174.002 174.600 -0.087 0.000 1.160 27 S CA -0.267 57.858 58.200 -0.125 0.000 1.145 27 S CB 0.816 63.956 63.200 -0.100 0.000 0.909 27 S HN -0.502 7.704 8.310 -0.174 0.000 0.487 28 K N 0.446 120.790 120.400 -0.094 0.000 2.890 28 K HA 0.077 4.364 4.320 -0.055 0.000 0.202 28 K C -0.577 175.984 176.600 -0.064 0.000 1.592 28 K CA 1.329 57.573 56.287 -0.071 0.000 1.197 28 K CB 0.657 33.109 32.500 -0.079 0.000 1.913 28 K HN -0.108 8.074 8.250 -0.113 0.000 0.550 29 E N -1.968 118.185 120.200 -0.077 0.000 2.306 29 E HA -0.006 4.315 4.350 -0.048 0.000 0.201 29 E C 0.708 177.273 176.600 -0.058 0.000 0.874 29 E CA -0.542 55.821 56.400 -0.062 0.000 0.972 29 E CB 0.506 30.167 29.700 -0.065 0.000 0.957 29 E HN -0.142 8.158 8.360 -0.101 0.000 0.492 30 K N 0.000 120.356 120.400 -0.074 0.000 2.780 30 K HA 0.000 4.288 4.320 -0.053 0.000 0.191 30 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 30 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 30 K HN 0.000 8.190 8.250 -0.100 0.000 0.543