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 2glh_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSNLSTcVLG KLSQELHKLQ TYPRTNTGSG TP 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 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 1 c C 0.000 174.089 174.090 -0.002 0.000 1.270 1 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 1 c CB 0.000 42.508 42.510 -0.003 0.000 2.134 2 S N 4.555 120.254 115.700 -0.003 0.000 3.226 2 S HA 0.020 4.489 4.470 -0.002 0.000 0.195 2 S C -0.287 174.311 174.600 -0.003 0.000 0.793 2 S CA 0.403 58.601 58.200 -0.003 0.000 0.816 2 S CB 1.230 64.428 63.200 -0.003 0.000 0.847 2 S HN 0.329 8.637 8.310 -0.004 0.000 0.630 3 N N 1.504 120.201 118.700 -0.004 0.000 2.310 3 N HA 0.224 4.961 4.740 -0.004 0.000 0.292 3 N C -0.077 175.430 175.510 -0.006 0.000 1.049 3 N CA -0.540 52.507 53.050 -0.005 0.000 0.849 3 N CB 2.128 40.612 38.487 -0.005 0.000 1.532 3 N HN -0.477 7.900 8.380 -0.005 0.000 0.479 4 L N 6.027 127.247 121.223 -0.005 0.000 2.013 4 L HA -0.448 3.888 4.340 -0.005 0.000 0.239 4 L C 1.352 178.218 176.870 -0.007 0.000 1.100 4 L CA 3.570 58.407 54.840 -0.005 0.000 0.826 4 L CB 0.206 42.262 42.059 -0.005 0.000 0.921 4 L HN 0.589 8.816 8.230 -0.004 0.000 0.445 5 S N -5.421 110.275 115.700 -0.007 0.000 2.382 5 S HA -0.294 4.171 4.470 -0.009 0.000 0.228 5 S C 1.710 176.303 174.600 -0.011 0.000 1.027 5 S CA 3.187 61.381 58.200 -0.009 0.000 0.991 5 S CB -1.013 62.181 63.200 -0.008 0.000 0.823 5 S HN 0.318 8.624 8.310 -0.007 0.000 0.469 6 T N 5.135 119.682 114.554 -0.011 0.000 2.788 6 T HA -0.270 4.071 4.350 -0.015 0.000 0.268 6 T C 1.683 176.374 174.700 -0.014 0.000 1.044 6 T CA 3.888 65.980 62.100 -0.013 0.000 1.139 6 T CB -0.583 68.278 68.868 -0.010 0.000 0.867 6 T HN -0.110 8.125 8.240 -0.009 0.000 0.454 7 c N 1.629 120.222 118.600 -0.012 0.000 2.432 7 c HA -0.285 4.278 4.570 -0.012 0.000 0.277 7 c C 2.264 176.345 174.090 -0.014 0.000 1.249 7 c CA 4.814 61.136 56.329 -0.011 0.000 1.725 7 c CB -1.864 40.641 42.510 -0.008 0.000 2.028 7 c HN 0.353 8.577 8.230 -0.010 0.000 0.477 8 V N 0.663 120.568 119.914 -0.013 0.000 2.295 8 V HA -0.412 3.700 4.120 -0.014 0.000 0.246 8 V C 1.981 178.063 176.094 -0.021 0.000 1.049 8 V CA 3.964 66.255 62.300 -0.015 0.000 1.024 8 V CB -1.008 30.807 31.823 -0.012 0.000 0.648 8 V HN -0.785 7.398 8.190 -0.012 0.000 0.447 9 L N -0.323 120.887 121.223 -0.022 0.000 2.042 9 L HA -0.333 3.989 4.340 -0.030 0.000 0.210 9 L C 2.100 178.945 176.870 -0.041 0.000 1.076 9 L CA 3.328 58.150 54.840 -0.030 0.000 0.749 9 L CB -0.762 41.282 42.059 -0.026 0.000 0.893 9 L HN 0.477 8.696 8.230 -0.019 0.000 0.432 10 G N -1.842 106.936 108.800 -0.037 0.000 2.433 10 G HA2 -0.388 3.537 3.960 -0.058 0.000 0.216 10 G HA3 -0.388 3.552 3.960 -0.033 0.000 0.216 10 G C 1.100 175.972 174.900 -0.047 0.000 1.186 10 G CA 2.153 47.227 45.100 -0.044 0.000 0.779 10 G HN 0.320 8.488 8.290 -0.028 0.105 0.543 11 K N 2.586 122.967 120.400 -0.031 0.000 2.103 11 K HA -0.283 4.024 4.320 -0.022 0.000 0.207 11 K C 2.417 178.998 176.600 -0.031 0.000 1.048 11 K CA 2.514 58.786 56.287 -0.025 0.000 0.930 11 K CB -0.343 32.148 32.500 -0.015 0.000 0.716 11 K HN -0.198 8.036 8.250 -0.025 0.000 0.444 12 L N -0.685 120.516 121.223 -0.036 0.000 2.093 12 L HA -0.273 4.050 4.340 -0.028 0.000 0.208 12 L C 1.766 178.598 176.870 -0.064 0.000 1.085 12 L CA 3.046 57.863 54.840 -0.039 0.000 0.755 12 L CB -0.260 41.779 42.059 -0.034 0.000 0.904 12 L HN 0.303 8.513 8.230 -0.033 0.000 0.435 13 S N -0.097 115.544 115.700 -0.099 0.000 2.383 13 S HA -0.396 3.960 4.470 -0.190 0.000 0.227 13 S C 1.961 176.420 174.600 -0.234 0.000 1.026 13 S CA 4.431 62.515 58.200 -0.192 0.000 0.981 13 S CB -0.412 62.656 63.200 -0.219 0.000 0.818 13 S HN 0.064 8.252 8.310 -0.082 0.073 0.472 14 Q N 2.041 121.767 119.800 -0.124 0.000 2.084 14 Q HA -0.430 3.886 4.340 -0.040 0.000 0.202 14 Q C 2.006 178.008 176.000 0.004 0.000 0.978 14 Q CA 3.555 59.331 55.803 -0.046 0.000 0.844 14 Q CB 0.005 28.731 28.738 -0.019 0.000 0.898 14 Q HN 0.274 8.485 8.270 -0.098 0.000 0.426 15 E N 0.357 120.552 120.200 -0.008 0.000 2.051 15 E HA -0.324 4.042 4.350 0.027 0.000 0.192 15 E C 2.323 178.939 176.600 0.027 0.000 0.991 15 E CA 2.854 59.261 56.400 0.012 0.000 0.799 15 E CB -0.311 29.388 29.700 -0.001 0.000 0.748 15 E HN -0.205 8.139 8.360 -0.027 0.000 0.449 16 L N -0.979 120.249 121.223 0.008 0.000 2.017 16 L HA -0.398 3.962 4.340 0.033 0.000 0.208 16 L C 2.358 179.317 176.870 0.148 0.000 1.073 16 L CA 3.762 58.627 54.840 0.041 0.000 0.745 16 L CB -0.364 41.697 42.059 0.003 0.000 0.894 16 L HN 0.009 8.222 8.230 -0.029 0.000 0.432 17 H N -1.108 117.967 119.070 0.010 0.000 2.319 17 H HA -0.222 4.502 4.556 0.014 -0.159 0.299 17 H C 2.791 178.134 175.328 0.026 0.000 1.092 17 H CA 1.668 57.725 56.048 0.015 0.000 1.302 17 H CB -0.366 29.404 29.762 0.013 0.000 1.373 17 H HN 0.019 8.343 8.280 0.074 0.000 0.497 18 K N -0.908 119.581 120.400 0.148 0.000 2.148 18 K HA -0.234 4.143 4.320 0.094 0.000 0.204 18 K C 2.246 178.916 176.600 0.116 0.000 1.050 18 K CA 2.520 58.870 56.287 0.106 0.000 0.942 18 K CB -0.424 32.128 32.500 0.086 0.000 0.724 18 K HN -0.461 7.874 8.250 0.142 0.000 0.446 19 L N -0.582 120.699 121.223 0.098 0.000 2.201 19 L HA -0.239 4.153 4.340 0.087 0.000 0.212 19 L C 2.012 178.926 176.870 0.073 0.000 1.105 19 L CA 2.480 57.359 54.840 0.065 0.000 0.775 19 L CB -0.216 41.848 42.059 0.007 0.000 0.913 19 L HN -0.249 7.935 8.230 0.091 0.101 0.440 20 Q N -1.223 118.625 119.800 0.080 0.000 2.187 20 Q HA -0.200 4.169 4.340 0.049 0.000 0.199 20 Q C 1.621 177.664 176.000 0.071 0.000 0.957 20 Q CA 2.737 58.577 55.803 0.061 0.000 0.857 20 Q CB 0.241 29.003 28.738 0.040 0.000 0.929 20 Q HN 0.058 8.288 8.270 0.096 0.098 0.453 21 T N -2.111 112.491 114.554 0.081 0.000 3.113 21 T HA -0.072 4.304 4.350 0.043 0.000 0.256 21 T C 0.661 175.427 174.700 0.110 0.000 1.131 21 T CA 0.874 63.014 62.100 0.067 0.000 1.074 21 T CB -0.091 68.800 68.868 0.039 0.000 0.944 21 T HN -0.418 7.773 8.240 0.084 0.099 0.516 22 Y N 5.427 125.729 120.300 0.004 0.000 2.132 22 Y HA -0.350 4.203 4.550 0.005 0.000 0.280 22 Y C -1.480 174.421 175.900 0.001 0.000 1.193 22 Y CA 4.958 63.061 58.100 0.005 0.000 1.157 22 Y CB -2.089 36.376 38.460 0.007 0.000 0.966 22 Y HN -0.753 7.516 8.280 0.256 0.164 0.511 23 P HA -0.135 4.329 4.420 0.073 0.000 0.231 23 P C -0.168 177.131 177.300 -0.002 0.000 1.158 23 P CA 1.448 64.592 63.100 0.074 0.000 0.763 23 P CB -0.232 31.518 31.700 0.083 0.000 0.805 24 R N -4.235 116.255 120.500 -0.015 0.000 2.428 24 R HA 0.387 4.707 4.340 -0.033 0.000 0.193 24 R C -0.320 175.949 176.300 -0.052 0.000 0.852 24 R CA -0.044 56.039 56.100 -0.029 0.000 1.055 24 R CB 3.357 33.650 30.300 -0.011 0.000 1.343 24 R HN 0.058 8.126 8.270 0.003 0.204 0.655 25 T N -0.504 114.019 114.554 -0.052 0.000 4.092 25 T HA 0.023 4.305 4.350 -0.113 0.000 0.406 25 T C -1.368 173.323 174.700 -0.015 0.000 0.966 25 T CA 0.305 62.368 62.100 -0.061 0.000 1.018 25 T CB 0.226 69.067 68.868 -0.044 0.000 1.258 25 T HN 0.199 8.316 8.240 -0.025 0.108 0.438 26 N N 8.011 126.705 118.700 -0.011 0.000 2.467 26 N HA 0.141 5.063 4.740 0.092 -0.127 0.184 26 N C 0.518 176.056 175.510 0.048 0.000 1.106 26 N CA 1.428 54.522 53.050 0.072 0.000 0.892 26 N CB 0.338 38.939 38.487 0.189 0.000 0.969 26 N HN 0.598 8.926 8.380 -0.087 0.000 0.454 27 T N -1.057 113.506 114.554 0.014 0.000 3.205 27 T HA 0.143 4.507 4.350 0.024 0.000 0.238 27 T C 2.162 176.866 174.700 0.007 0.000 0.974 27 T CA 2.198 64.305 62.100 0.013 0.000 1.246 27 T CB 0.483 69.352 68.868 0.002 0.000 1.007 27 T HN -0.736 7.438 8.240 -0.009 0.060 0.414 28 G N 2.143 110.941 108.800 -0.004 0.000 2.462 28 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.220 28 G HA3 -0.186 3.767 3.960 -0.010 0.000 0.220 28 G C 0.082 174.982 174.900 -0.000 0.000 1.121 28 G CA 1.457 46.555 45.100 -0.004 0.000 0.758 28 G HN -0.079 8.204 8.290 -0.013 0.000 0.559 29 S N -1.740 113.961 115.700 0.003 0.000 2.686 29 S HA 0.071 4.545 4.470 0.007 0.000 0.223 29 S C -0.620 173.988 174.600 0.013 0.000 0.885 29 S CA -0.151 58.052 58.200 0.005 0.000 1.115 29 S CB 0.069 63.269 63.200 -0.001 0.000 1.459 29 S HN -0.577 7.697 8.310 0.004 0.038 0.444 30 G N 2.095 110.909 108.800 0.024 0.000 3.424 30 G HA2 0.035 4.018 3.960 0.039 0.000 0.263 30 G HA3 0.035 4.024 3.960 0.049 0.000 0.263 30 G C -1.057 173.871 174.900 0.047 0.000 1.310 30 G CA 0.352 45.476 45.100 0.040 0.000 1.089 30 G HN -0.277 8.027 8.290 0.023 0.000 0.534 31 T N 0.584 115.157 114.554 0.033 0.000 2.932 31 T HA 0.318 4.706 4.350 0.064 0.000 0.318 31 T C -2.461 172.251 174.700 0.020 0.000 1.265 31 T CA -2.950 59.174 62.100 0.040 0.000 1.036 31 T CB 1.707 70.599 68.868 0.040 0.000 1.209 31 T HN -0.988 7.171 8.240 0.020 0.093 0.484 32 P HA 0.000 4.414 4.420 -0.010 0.000 0.000 32 P CA 0.000 63.103 63.100 0.005 0.000 0.000 32 P CB 0.000 31.707 31.700 0.011 0.000 0.000