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 3gli_1_P DATA FIRST_RESID 2 DATA SEQUENCE TSRRDWQLQQ LGITQWSLRR PGALQGE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.727 174.700 0.045 0.000 1.109 2 T CA 0.000 62.124 62.100 0.039 0.000 1.349 2 T CB 0.000 68.900 68.868 0.053 0.000 0.612 3 S N 0.976 116.706 115.700 0.051 0.000 2.600 3 S HA 0.365 4.836 4.470 0.002 0.000 0.265 3 S C 1.600 176.251 174.600 0.085 0.000 1.325 3 S CA -0.308 57.922 58.200 0.050 0.000 1.002 3 S CB 0.955 64.182 63.200 0.045 0.000 0.921 3 S HN 0.688 nan 8.310 nan 0.000 0.554 4 R N 1.519 122.057 120.500 0.064 0.000 2.115 4 R HA 0.096 4.437 4.340 0.002 0.000 0.230 4 R C 2.339 178.750 176.300 0.184 0.000 1.111 4 R CA 1.627 57.785 56.100 0.097 0.000 0.976 4 R CB -0.270 30.044 30.300 0.022 0.000 0.870 4 R HN 0.662 nan 8.270 nan 0.000 0.445 5 R N 0.175 120.746 120.500 0.117 0.000 2.070 5 R HA -0.109 4.232 4.340 0.002 0.000 0.233 5 R C 1.592 177.957 176.300 0.108 0.000 1.137 5 R CA 1.853 58.016 56.100 0.104 0.000 0.945 5 R CB -0.407 29.929 30.300 0.061 0.000 0.845 5 R HN 0.285 nan 8.270 nan 0.000 0.430 6 D N -0.528 119.928 120.400 0.094 0.000 2.158 6 D HA -0.227 4.415 4.640 0.002 0.000 0.197 6 D C 1.370 177.733 176.300 0.104 0.000 0.995 6 D CA 0.981 55.024 54.000 0.072 0.000 0.846 6 D CB -0.327 40.507 40.800 0.057 0.000 0.941 6 D HN 0.351 nan 8.370 nan 0.000 0.456 7 W N 1.318 122.607 121.300 -0.018 0.000 2.379 7 W HA -0.145 4.516 4.660 0.002 0.000 0.307 7 W C 2.362 178.871 176.519 -0.015 0.000 1.200 7 W CA 1.325 58.659 57.345 -0.018 0.000 1.297 7 W CB -0.311 29.140 29.460 -0.014 0.000 1.140 7 W HN -0.053 nan 8.180 nan 0.000 0.507 8 Q N 0.121 120.023 119.800 0.170 0.000 2.135 8 Q HA -0.224 4.118 4.340 0.002 0.000 0.204 8 Q C 2.318 178.225 176.000 -0.155 0.000 0.981 8 Q CA 2.164 57.946 55.803 -0.035 0.000 0.856 8 Q CB -0.537 28.278 28.738 0.128 0.000 0.902 8 Q HN 0.377 nan 8.270 nan 0.000 0.425 9 L N 0.175 121.349 121.223 -0.082 0.000 2.046 9 L HA -0.254 4.088 4.340 0.002 0.000 0.208 9 L C 2.503 179.277 176.870 -0.160 0.000 1.077 9 L CA 1.377 56.162 54.840 -0.091 0.000 0.747 9 L CB -0.613 41.417 42.059 -0.048 0.000 0.896 9 L HN 0.400 nan 8.230 nan 0.000 0.432 10 Q N -0.350 119.318 119.800 -0.220 0.000 2.062 10 Q HA -0.276 4.066 4.340 0.002 0.000 0.209 10 Q C 2.287 178.089 176.000 -0.331 0.000 0.996 10 Q CA 1.766 57.404 55.803 -0.275 0.000 0.859 10 Q CB -0.021 28.514 28.738 -0.339 0.000 0.920 10 Q HN 0.459 nan 8.270 nan 0.000 0.415 11 Q N -0.083 119.408 119.800 -0.516 0.000 2.234 11 Q HA -0.117 4.224 4.340 0.002 0.000 0.206 11 Q C 1.844 177.696 176.000 -0.248 0.000 0.980 11 Q CA 1.074 56.603 55.803 -0.457 0.000 0.869 11 Q CB -0.108 28.240 28.738 -0.649 0.000 0.912 11 Q HN 0.425 nan 8.270 nan 0.000 0.436 12 L N -1.162 119.942 121.223 -0.198 0.000 2.592 12 L HA 0.139 4.480 4.340 0.002 0.000 0.227 12 L C 1.235 178.054 176.870 -0.085 0.000 1.127 12 L CA 0.445 55.216 54.840 -0.114 0.000 0.884 12 L CB -0.033 41.976 42.059 -0.084 0.000 1.065 12 L HN 0.359 nan 8.230 nan 0.000 0.457 13 G N 0.676 109.417 108.800 -0.099 0.000 2.184 13 G HA2 -0.298 3.663 3.960 0.002 0.000 0.264 13 G HA3 -0.298 3.663 3.960 0.002 0.000 0.264 13 G C 0.466 175.341 174.900 -0.041 0.000 0.975 13 G CA -0.062 44.999 45.100 -0.066 0.000 0.642 13 G HN 0.291 nan 8.290 nan 0.000 0.536 14 I N 2.865 123.409 120.570 -0.043 0.000 2.389 14 I HA 0.132 4.303 4.170 0.002 0.000 0.295 14 I C 0.589 176.689 176.117 -0.028 0.000 1.117 14 I CA 0.169 61.462 61.300 -0.012 0.000 1.317 14 I CB 0.211 38.206 38.000 -0.007 0.000 1.431 14 I HN -0.028 nan 8.210 nan 0.000 0.521 15 T N 6.450 121.000 114.554 -0.007 0.000 2.779 15 T HA 0.093 4.444 4.350 0.002 0.000 0.296 15 T C 0.263 174.888 174.700 -0.125 0.000 0.938 15 T CA -0.252 61.784 62.100 -0.107 0.000 1.119 15 T CB 0.428 69.230 68.868 -0.110 0.000 0.891 15 T HN 0.491 nan 8.240 nan 0.000 0.526 16 Q N 2.350 122.030 119.800 -0.201 0.000 2.295 16 Q HA 0.215 4.556 4.340 0.002 0.000 0.259 16 Q C -0.908 174.943 176.000 -0.249 0.000 0.976 16 Q CA -0.257 55.472 55.803 -0.123 0.000 0.923 16 Q CB 0.747 29.437 28.738 -0.080 0.000 1.185 16 Q HN 0.615 nan 8.270 nan 0.000 0.410 17 W N 1.399 122.696 121.300 -0.004 0.000 2.512 17 W HA 0.473 5.133 4.660 0.001 0.000 0.335 17 W C -0.122 176.397 176.519 -0.000 0.000 1.088 17 W CA -0.281 57.062 57.345 -0.003 0.000 1.236 17 W CB 1.593 31.051 29.460 -0.004 0.000 1.307 17 W HN 0.506 nan 8.180 nan 0.000 0.567 18 S N 0.861 116.697 115.700 0.227 0.000 2.537 18 S HA 0.613 5.084 4.470 0.002 0.000 0.270 18 S C -0.857 173.817 174.600 0.122 0.000 1.142 18 S CA -1.090 57.186 58.200 0.127 0.000 0.870 18 S CB 0.838 64.074 63.200 0.061 0.000 1.112 18 S HN 0.375 nan 8.310 nan 0.000 0.466 19 L N 1.732 123.007 121.223 0.085 0.000 2.435 19 L HA 0.411 4.752 4.340 0.002 0.000 0.258 19 L C 1.927 178.835 176.870 0.063 0.000 1.257 19 L CA 0.154 55.036 54.840 0.070 0.000 0.823 19 L CB 0.073 42.160 42.059 0.047 0.000 1.111 19 L HN 0.985 nan 8.230 nan 0.000 0.543 20 R N -1.028 119.503 120.500 0.052 0.000 2.068 20 R HA 0.165 4.507 4.340 0.002 0.000 0.115 20 R C -0.096 176.225 176.300 0.035 0.000 0.829 20 R CA -0.109 56.018 56.100 0.046 0.000 2.308 20 R CB 0.467 30.804 30.300 0.062 0.000 1.371 20 R HN 0.620 nan 8.270 nan 0.000 0.490 21 R N 0.446 120.965 120.500 0.032 0.000 2.570 21 R HA 0.229 4.571 4.340 0.002 0.000 0.246 21 R C -2.357 173.955 176.300 0.019 0.000 1.417 21 R CA -1.180 54.934 56.100 0.023 0.000 1.525 21 R CB 1.425 31.738 30.300 0.022 0.000 1.403 21 R HN 0.011 nan 8.270 nan 0.000 0.754 22 P HA -0.180 nan 4.420 nan 0.000 0.217 22 P C 1.545 178.851 177.300 0.011 0.000 1.148 22 P CA 1.511 64.621 63.100 0.015 0.000 0.828 22 P CB 0.248 31.957 31.700 0.015 0.000 0.783 23 G N 0.462 109.268 108.800 0.010 0.000 2.547 23 G HA2 -0.312 3.649 3.960 0.002 0.000 0.221 23 G HA3 -0.312 3.649 3.960 0.002 0.000 0.221 23 G C 1.439 176.342 174.900 0.005 0.000 1.140 23 G CA 1.028 46.132 45.100 0.007 0.000 0.760 23 G HN 0.448 nan 8.290 nan 0.000 0.583 24 A N -1.087 121.736 122.820 0.005 0.000 2.307 24 A HA 0.601 4.922 4.320 0.002 0.000 0.218 24 A C 1.663 179.247 177.584 -0.001 0.000 1.228 24 A CA 0.311 52.349 52.037 0.002 0.000 0.857 24 A CB 0.023 19.024 19.000 0.001 0.000 0.897 24 A HN 0.342 nan 8.150 nan 0.000 0.495 25 L N -1.002 120.222 121.223 0.001 0.000 2.597 25 L HA 0.209 4.550 4.340 0.002 0.000 0.188 25 L C 1.980 178.849 176.870 -0.001 0.000 1.333 25 L CA 1.439 56.278 54.840 -0.001 0.000 1.543 25 L CB -1.256 40.804 42.059 0.002 0.000 1.504 25 L HN 0.447 nan 8.230 nan 0.000 0.813 26 Q N 0.383 120.184 119.800 0.002 0.000 2.009 26 Q HA -0.268 4.073 4.340 0.002 0.000 0.270 26 Q C 1.034 177.034 176.000 0.000 0.000 1.071 26 Q CA 1.921 57.725 55.803 0.002 0.000 0.910 26 Q CB -1.563 27.178 28.738 0.004 0.000 1.015 26 Q HN 0.736 nan 8.270 nan 0.000 0.451 27 G N 2.080 110.881 108.800 0.001 0.000 2.379 27 G HA2 -0.110 3.851 3.960 0.002 0.000 0.289 27 G HA3 -0.110 3.851 3.960 0.002 0.000 0.289 27 G C -0.631 174.268 174.900 -0.001 0.000 0.604 27 G CA 0.621 45.721 45.100 0.000 0.000 2.090 27 G HN 0.393 nan 8.290 nan 0.000 0.522 28 E N 0.000 120.199 120.200 -0.002 0.000 2.725 28 E HA 0.000 4.351 4.350 0.002 0.000 0.291 28 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 28 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 28 E HN 0.000 nan 8.360 nan 0.000 0.440