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 2g9j_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMDAIKKKMQ MLKLDNYHLE NEVARLKKLV GER 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.900 174.900 0.001 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 1 M N 3.844 123.444 119.600 0.000 0.000 2.031 1 M HA 0.366 4.846 4.480 0.000 0.000 0.273 1 M C -1.051 175.249 176.300 0.000 0.000 0.904 1 M CA -0.045 55.255 55.300 -0.000 0.000 0.963 1 M CB 1.524 34.123 32.600 -0.001 0.000 1.707 1 M HN -0.086 8.205 8.290 0.001 0.000 0.427 2 D N 6.980 127.380 120.400 0.001 0.000 2.104 2 D HA -0.329 4.313 4.640 0.003 0.000 0.194 2 D C 1.111 177.412 176.300 0.001 0.000 0.994 2 D CA 4.146 58.147 54.000 0.002 0.000 0.830 2 D CB -0.369 40.432 40.800 0.002 0.000 0.959 2 D HN 0.598 8.968 8.370 0.001 0.000 0.452 3 A N 0.007 122.827 122.820 0.000 0.000 1.859 3 A HA -0.230 4.090 4.320 0.001 0.000 0.218 3 A C 2.104 179.688 177.584 -0.002 0.000 1.209 3 A CA 2.979 55.016 52.037 -0.000 0.000 0.639 3 A CB -0.590 18.409 19.000 -0.001 0.000 0.835 3 A HN -0.001 8.149 8.150 0.000 0.000 0.450 4 I N -1.620 118.949 120.570 -0.003 0.000 2.252 4 I HA -0.311 3.855 4.170 -0.007 0.000 0.245 4 I C 1.744 177.858 176.117 -0.005 0.000 1.102 4 I CA 2.067 63.364 61.300 -0.006 0.000 1.385 4 I CB -0.281 37.715 38.000 -0.007 0.000 1.064 4 I HN -0.288 7.921 8.210 -0.003 0.000 0.414 5 K N 0.201 120.599 120.400 -0.002 0.000 2.002 5 K HA -0.301 4.018 4.320 -0.002 0.000 0.209 5 K C 2.734 179.335 176.600 0.002 0.000 1.048 5 K CA 3.233 59.520 56.287 -0.000 0.000 0.930 5 K CB -0.621 31.881 32.500 0.002 0.000 0.714 5 K HN -0.487 7.763 8.250 -0.002 0.000 0.438 6 K N -1.204 119.199 120.400 0.004 0.000 2.062 6 K HA -0.237 4.089 4.320 0.010 0.000 0.205 6 K C 2.569 179.173 176.600 0.006 0.000 1.051 6 K CA 3.235 59.526 56.287 0.007 0.000 0.941 6 K CB 0.070 32.574 32.500 0.007 0.000 0.719 6 K HN 0.197 8.342 8.250 0.003 0.107 0.440 7 K N 0.052 120.453 120.400 0.002 0.000 2.228 7 K HA -0.172 4.150 4.320 0.004 0.000 0.202 7 K C 2.427 179.024 176.600 -0.006 0.000 1.051 7 K CA 2.819 59.107 56.287 0.000 0.000 0.960 7 K CB 0.205 32.703 32.500 -0.002 0.000 0.743 7 K HN -0.195 8.056 8.250 0.001 0.000 0.458 8 M N -0.825 118.769 119.600 -0.010 0.000 2.296 8 M HA -0.326 4.135 4.480 -0.031 0.000 0.265 8 M C 1.441 177.728 176.300 -0.021 0.000 1.064 8 M CA 3.727 59.014 55.300 -0.023 0.000 1.109 8 M CB -0.451 32.134 32.600 -0.025 0.000 1.396 8 M HN 0.431 8.608 8.290 -0.007 0.109 0.430 9 Q N 0.867 120.666 119.800 -0.001 0.000 2.050 9 Q HA -0.372 3.981 4.340 0.022 0.000 0.202 9 Q C 2.288 178.302 176.000 0.023 0.000 0.980 9 Q CA 3.204 59.018 55.803 0.018 0.000 0.840 9 Q CB -0.212 28.542 28.738 0.027 0.000 0.898 9 Q HN -0.438 7.723 8.270 0.002 0.110 0.424 10 M N 0.107 119.718 119.600 0.018 0.000 2.080 10 M HA -0.391 4.113 4.480 0.039 0.000 0.260 10 M C 1.963 178.271 176.300 0.013 0.000 1.068 10 M CA 3.538 58.852 55.300 0.024 0.000 1.109 10 M CB 0.064 32.676 32.600 0.019 0.000 1.342 10 M HN -0.724 7.512 8.290 0.013 0.062 0.405 11 L N -0.173 121.042 121.223 -0.014 0.000 1.990 11 L HA -0.447 3.874 4.340 -0.033 0.000 0.213 11 L C 1.672 178.484 176.870 -0.096 0.000 1.072 11 L CA 3.811 58.624 54.840 -0.046 0.000 0.755 11 L CB -0.518 41.508 42.059 -0.054 0.000 0.889 11 L HN 0.415 8.464 8.230 -0.012 0.174 0.432 12 K N -1.555 118.768 120.400 -0.128 0.000 2.103 12 K HA -0.272 3.963 4.320 -0.410 -0.161 0.207 12 K C 2.743 179.192 176.600 -0.252 0.000 1.048 12 K CA 2.407 58.512 56.287 -0.303 0.000 0.930 12 K CB -0.809 31.528 32.500 -0.272 0.000 0.716 12 K HN 0.505 8.578 8.250 -0.085 0.126 0.444 13 L N -1.119 120.122 121.223 0.030 0.000 2.083 13 L HA -0.283 4.301 4.340 0.407 0.000 0.209 13 L C 2.270 179.242 176.870 0.169 0.000 1.083 13 L CA 3.070 58.028 54.840 0.197 0.000 0.752 13 L CB -1.377 40.783 42.059 0.168 0.000 0.899 13 L HN -0.330 7.910 8.230 0.029 0.008 0.433 14 D N 0.482 120.925 120.400 0.071 0.000 2.097 14 D HA -0.215 4.648 4.640 0.371 0.000 0.197 14 D C 2.302 178.386 176.300 -0.360 0.000 0.984 14 D CA 3.276 57.281 54.000 0.009 0.000 0.826 14 D CB 0.473 41.290 40.800 0.027 0.000 0.973 14 D HN -0.323 7.972 8.370 0.031 0.094 0.460 15 N N 0.713 119.259 118.700 -0.256 0.000 2.104 15 N HA -0.364 4.210 4.740 -0.276 0.000 0.190 15 N C 2.468 177.841 175.510 -0.228 0.000 1.024 15 N CA 3.209 56.087 53.050 -0.288 0.000 0.853 15 N CB 0.147 38.447 38.487 -0.312 0.000 1.008 15 N HN 0.147 8.239 8.380 -0.200 0.168 0.424 16 Y N -0.518 119.720 120.300 -0.103 0.000 2.145 16 Y HA -0.412 4.113 4.550 -0.041 0.000 0.286 16 Y C 2.246 178.127 175.900 -0.031 0.000 1.145 16 Y CA 3.081 61.155 58.100 -0.045 0.000 1.148 16 Y CB -0.566 37.896 38.460 0.004 0.000 0.981 16 Y HN 0.602 8.640 8.280 -0.201 0.122 0.507 17 H N -1.409 117.759 119.070 0.164 0.000 2.457 17 H HA -0.244 4.364 4.556 0.087 0.000 0.294 17 H C 2.163 177.528 175.328 0.062 0.000 1.064 17 H CA 2.898 59.000 56.048 0.090 0.000 1.330 17 H CB -0.692 29.107 29.762 0.062 0.000 1.395 17 H HN -0.398 7.966 8.280 0.140 0.000 0.541 18 L N 0.616 121.639 121.223 -0.332 0.000 1.988 18 L HA -0.315 3.996 4.340 -0.049 0.000 0.207 18 L C 2.006 178.856 176.870 -0.034 0.000 1.071 18 L CA 3.013 57.750 54.840 -0.172 0.000 0.744 18 L CB -0.174 41.729 42.059 -0.259 0.000 0.893 18 L HN -0.333 7.432 8.230 -0.595 0.109 0.433 19 E N -1.613 118.572 120.200 -0.025 0.000 2.150 19 E HA -0.398 3.954 4.350 0.004 0.000 0.193 19 E C 2.651 179.280 176.600 0.049 0.000 0.985 19 E CA 2.756 59.167 56.400 0.018 0.000 0.814 19 E CB -0.745 28.974 29.700 0.031 0.000 0.752 19 E HN 0.449 8.774 8.360 -0.057 0.000 0.466 20 N N 0.080 118.825 118.700 0.076 0.000 2.142 20 N HA -0.316 4.458 4.740 0.057 0.000 0.186 20 N C 1.539 177.083 175.510 0.057 0.000 1.023 20 N CA 3.461 56.552 53.050 0.069 0.000 0.852 20 N CB 0.310 38.846 38.487 0.082 0.000 0.998 20 N HN 0.338 8.651 8.380 0.092 0.123 0.424 21 E N 0.820 121.062 120.200 0.070 0.000 2.031 21 E HA -0.305 4.079 4.350 0.057 0.000 0.193 21 E C 2.243 178.868 176.600 0.042 0.000 0.994 21 E CA 3.063 59.501 56.400 0.063 0.000 0.800 21 E CB 0.014 29.768 29.700 0.091 0.000 0.752 21 E HN -0.645 7.766 8.360 0.085 0.000 0.447 22 V N -0.043 119.892 119.914 0.035 0.000 2.490 22 V HA -0.422 3.711 4.120 0.023 0.000 0.250 22 V C 1.203 177.309 176.094 0.020 0.000 1.061 22 V CA 3.352 65.666 62.300 0.023 0.000 1.064 22 V CB -0.222 31.610 31.823 0.014 0.000 0.670 22 V HN 0.045 8.257 8.190 0.036 0.000 0.461 23 A N -0.381 122.453 122.820 0.023 0.000 1.858 23 A HA -0.296 4.034 4.320 0.017 0.000 0.216 23 A C 2.152 179.746 177.584 0.018 0.000 1.190 23 A CA 3.375 55.424 52.037 0.020 0.000 0.617 23 A CB -0.737 18.277 19.000 0.024 0.000 0.827 23 A HN -0.216 7.937 8.150 0.028 0.014 0.443 24 R N -1.822 118.690 120.500 0.020 0.000 2.092 24 R HA -0.295 4.053 4.340 0.013 0.000 0.231 24 R C 2.525 178.834 176.300 0.015 0.000 1.119 24 R CA 2.843 58.953 56.100 0.017 0.000 0.970 24 R CB -0.077 30.234 30.300 0.018 0.000 0.864 24 R HN -0.548 7.737 8.270 0.025 0.000 0.440 25 L N 0.091 121.325 121.223 0.018 0.000 1.994 25 L HA -0.312 4.037 4.340 0.015 0.000 0.208 25 L C 1.000 177.877 176.870 0.012 0.000 1.071 25 L CA 3.572 58.421 54.840 0.016 0.000 0.745 25 L CB -0.128 41.942 42.059 0.019 0.000 0.892 25 L HN 0.397 8.523 8.230 0.022 0.117 0.431 26 K N -2.501 117.906 120.400 0.012 0.000 2.211 26 K HA -0.328 3.997 4.320 0.009 0.000 0.203 26 K C 2.586 179.191 176.600 0.008 0.000 1.050 26 K CA 2.917 59.210 56.287 0.009 0.000 0.945 26 K CB -0.677 31.829 32.500 0.009 0.000 0.732 26 K HN 0.149 8.408 8.250 0.014 0.000 0.451 27 K N 0.393 120.798 120.400 0.009 0.000 2.057 27 K HA -0.206 4.118 4.320 0.007 0.000 0.206 27 K C 2.159 178.763 176.600 0.007 0.000 1.050 27 K CA 2.379 58.670 56.287 0.007 0.000 0.935 27 K CB -0.104 32.401 32.500 0.008 0.000 0.715 27 K HN -0.559 7.678 8.250 0.010 0.019 0.439 28 L N -0.116 121.112 121.223 0.008 0.000 2.072 28 L HA -0.183 4.358 4.340 0.006 -0.198 0.205 28 L C 2.223 179.097 176.870 0.006 0.000 1.079 28 L CA 2.581 57.425 54.840 0.007 0.000 0.752 28 L CB 0.109 42.173 42.059 0.008 0.000 0.906 28 L HN -0.126 8.023 8.230 0.009 0.086 0.436 29 V N -1.850 118.068 119.914 0.007 0.000 2.667 29 V HA -0.307 3.817 4.120 0.006 0.000 0.252 29 V C 1.691 177.788 176.094 0.005 0.000 1.065 29 V CA 3.339 65.643 62.300 0.006 0.000 1.083 29 V CB -1.079 30.748 31.823 0.006 0.000 0.692 29 V HN 0.371 8.565 8.190 0.008 0.000 0.468 30 G N 0.432 109.235 108.800 0.005 0.000 2.464 30 G HA2 -0.211 3.751 3.960 0.004 0.000 0.217 30 G HA3 -0.211 3.751 3.960 0.004 0.000 0.217 30 G C 0.586 175.489 174.900 0.004 0.000 1.138 30 G CA 1.005 46.108 45.100 0.004 0.000 0.793 30 G HN -0.152 8.027 8.290 0.006 0.114 0.539 31 E N -0.496 119.706 120.200 0.004 0.000 2.358 31 E HA -0.187 4.164 4.350 0.003 0.000 0.195 31 E C 0.688 177.290 176.600 0.003 0.000 1.010 31 E CA 0.272 56.674 56.400 0.003 0.000 0.856 31 E CB 0.225 29.927 29.700 0.003 0.000 0.795 31 E HN -0.420 7.843 8.360 0.004 0.099 0.504 32 R N 0.000 120.502 120.500 0.003 0.000 2.786 32 R HA 0.000 4.342 4.340 0.003 0.000 0.208 32 R CA 0.000 56.102 56.100 0.003 0.000 0.921 32 R CB 0.000 30.302 30.300 0.003 0.000 0.687 32 R HN 0.000 8.127 8.270 0.004 0.145 0.535