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 2km9_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKGTGKScSR IAYNccTGSc RSGKc 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 4.561 4.570 -0.016 0.000 0.325 1 c C 0.000 174.084 174.090 -0.011 0.000 1.270 1 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 1 c CB 0.000 42.513 42.510 0.005 0.000 2.134 2 K N 1.205 121.599 120.400 -0.011 0.000 2.049 2 K HA 0.053 4.365 4.320 -0.014 0.000 0.214 2 K C 0.135 176.733 176.600 -0.004 0.000 1.026 2 K CA 1.009 57.290 56.287 -0.011 0.000 0.954 2 K CB 1.038 33.531 32.500 -0.013 0.000 0.838 2 K HN 0.078 8.322 8.250 -0.010 0.000 0.450 3 G N -2.934 105.866 108.800 -0.001 0.000 2.462 3 G HA2 -0.123 3.839 3.960 0.003 0.000 0.424 3 G HA3 -0.123 3.837 3.960 0.000 0.000 0.424 3 G C -1.946 172.955 174.900 0.002 0.000 1.573 3 G CA -0.958 44.143 45.100 0.001 0.000 0.913 3 G HN -0.778 7.512 8.290 -0.000 0.000 0.672 4 T N 2.205 116.761 114.554 0.004 0.000 2.765 4 T HA -0.468 3.943 4.350 0.005 -0.058 0.275 4 T C 0.873 175.574 174.700 0.002 0.000 1.007 4 T CA 1.915 64.018 62.100 0.004 0.000 1.175 4 T CB -0.973 67.898 68.868 0.005 0.000 0.993 4 T HN 0.128 8.371 8.240 0.005 0.000 0.510 5 G N 5.564 114.365 108.800 0.002 0.000 2.352 5 G HA2 -0.373 3.588 3.960 0.001 0.000 0.204 5 G HA3 -0.373 3.588 3.960 0.001 0.000 0.204 5 G C -0.655 174.244 174.900 -0.000 0.000 1.004 5 G CA -0.305 44.796 45.100 0.001 0.000 0.648 5 G HN -0.225 8.067 8.290 0.003 0.000 0.491 6 K N 1.818 122.217 120.400 -0.001 0.000 2.120 6 K HA 0.217 4.534 4.320 -0.004 0.000 0.245 6 K C -0.900 175.698 176.600 -0.003 0.000 1.024 6 K CA -0.787 55.498 56.287 -0.004 0.000 0.906 6 K CB 1.159 33.656 32.500 -0.006 0.000 1.051 6 K HN 0.275 8.450 8.250 -0.000 0.075 0.491 7 S N -0.726 114.971 115.700 -0.005 0.000 2.462 7 S HA 0.795 5.491 4.470 -0.002 -0.227 0.294 7 S C -0.695 173.900 174.600 -0.008 0.000 1.144 7 S CA -0.645 57.552 58.200 -0.005 0.000 1.088 7 S CB 1.099 64.296 63.200 -0.005 0.000 1.009 7 S HN 0.062 8.367 8.310 -0.007 0.000 0.484 8 c N -1.609 116.988 118.600 -0.005 0.000 3.291 8 c HA 0.575 5.136 4.570 -0.016 0.000 0.316 8 c C -1.995 172.094 174.090 -0.001 0.000 1.391 8 c CA -2.756 53.568 56.329 -0.009 0.000 1.394 8 c CB 2.975 45.480 42.510 -0.009 0.000 1.744 8 c HN 0.229 8.409 8.230 -0.001 0.050 0.461 9 S N -0.021 115.678 115.700 -0.002 0.000 2.786 9 S HA 0.210 4.687 4.470 0.011 0.000 0.302 9 S C -0.440 174.176 174.600 0.027 0.000 1.080 9 S CA -1.201 57.004 58.200 0.009 0.000 0.925 9 S CB 1.930 65.132 63.200 0.004 0.000 1.325 9 S HN 0.155 8.458 8.310 -0.012 0.000 0.576 10 R N -1.540 118.982 120.500 0.036 0.000 2.752 10 R HA 0.124 4.508 4.340 0.073 0.000 0.279 10 R C -0.381 175.974 176.300 0.092 0.000 1.212 10 R CA 0.530 56.667 56.100 0.062 0.000 1.169 10 R CB -0.212 30.116 30.300 0.045 0.000 1.286 10 R HN 0.460 8.746 8.270 0.027 0.000 0.564 11 I N -1.998 118.614 120.570 0.070 0.000 3.878 11 I HA 0.012 4.270 4.170 0.147 0.000 0.273 11 I C -0.729 175.351 176.117 -0.061 0.000 1.165 11 I CA 0.201 61.541 61.300 0.067 0.000 1.360 11 I CB 1.885 39.894 38.000 0.015 0.000 1.539 11 I HN -0.499 7.603 8.210 0.038 0.130 0.447 12 A N 0.153 122.898 122.820 -0.126 0.000 2.981 12 A HA -0.031 4.000 4.320 -0.481 0.000 0.280 12 A C -0.371 177.070 177.584 -0.239 0.000 1.743 12 A CA -0.331 51.535 52.037 -0.284 0.000 1.430 12 A CB -1.708 17.200 19.000 -0.153 0.000 1.085 12 A HN -0.112 8.002 8.150 -0.061 0.000 0.597 13 Y N -1.741 118.559 120.300 -0.000 0.000 2.488 13 Y HA -0.158 4.392 4.550 -0.000 0.000 0.319 13 Y C 0.408 176.308 175.900 -0.000 0.000 1.212 13 Y CA -2.169 55.931 58.100 -0.000 0.000 1.273 13 Y CB -0.486 37.974 38.460 -0.000 0.000 1.074 13 Y HN -0.502 7.028 8.280 -1.191 0.035 0.503 14 N N 0.034 118.665 118.700 -0.115 0.000 2.843 14 N HA -0.084 4.706 4.740 0.084 0.000 0.284 14 N C -1.833 173.678 175.510 0.001 0.000 1.274 14 N CA -0.664 52.374 53.050 -0.021 0.000 1.045 14 N CB -2.277 36.141 38.487 -0.114 0.000 1.370 14 N HN 0.287 8.375 8.380 -0.300 0.113 0.525 15 c N -0.151 118.469 118.600 0.033 0.000 2.452 15 c HA 0.223 4.797 4.570 0.005 0.000 0.379 15 c C 1.812 175.917 174.090 0.026 0.000 1.275 15 c CA 0.557 56.899 56.329 0.022 0.000 2.056 15 c CB 0.300 42.829 42.510 0.030 0.000 2.506 15 c HN -0.375 7.799 8.230 0.072 0.099 0.560 16 c N 7.608 126.217 118.600 0.015 0.000 2.401 16 c HA -0.228 4.352 4.570 0.016 0.000 0.286 16 c C 0.485 174.586 174.090 0.018 0.000 1.332 16 c CA 2.121 58.459 56.329 0.015 0.000 1.795 16 c CB -1.997 40.519 42.510 0.009 0.000 1.922 16 c HN 0.811 9.122 8.230 0.009 -0.076 0.520 17 T N -1.793 112.773 114.554 0.019 0.000 3.044 17 T HA 0.056 4.416 4.350 0.016 0.000 0.250 17 T C 0.910 175.625 174.700 0.025 0.000 1.081 17 T CA 0.314 62.425 62.100 0.019 0.000 1.040 17 T CB 0.403 69.280 68.868 0.016 0.000 0.962 17 T HN -0.570 7.633 8.240 0.019 0.048 0.506 18 G N 2.212 111.033 108.800 0.036 0.000 3.586 18 G HA2 -0.354 3.646 3.960 0.068 0.000 0.212 18 G HA3 -0.354 3.628 3.960 0.037 0.000 0.212 18 G C -1.248 173.684 174.900 0.054 0.000 1.411 18 G CA 0.376 45.505 45.100 0.049 0.000 0.898 18 G HN 0.053 8.177 8.290 0.037 0.187 0.575 19 S N 3.487 119.209 115.700 0.037 0.000 2.489 19 S HA 0.097 4.592 4.470 0.043 0.000 0.277 19 S C -0.838 173.782 174.600 0.034 0.000 1.230 19 S CA -0.811 57.410 58.200 0.035 0.000 1.053 19 S CB 0.636 63.849 63.200 0.022 0.000 0.955 19 S HN -0.510 7.762 8.310 0.028 0.055 0.488 20 c N 7.024 125.648 118.600 0.040 0.000 2.373 20 c HA 0.050 4.691 4.570 0.025 -0.056 0.354 20 c C 0.698 174.802 174.090 0.022 0.000 1.249 20 c CA -0.344 56.003 56.329 0.030 0.000 1.784 20 c CB -1.314 41.218 42.510 0.036 0.000 2.408 20 c HN 0.634 8.894 8.230 0.050 0.000 0.542 21 R N 8.078 128.588 120.500 0.016 0.000 2.973 21 R HA -0.185 4.162 4.340 0.012 0.000 0.277 21 R C 0.411 176.718 176.300 0.012 0.000 1.000 21 R CA 0.316 56.423 56.100 0.012 0.000 1.175 21 R CB 0.644 30.949 30.300 0.009 0.000 1.113 21 R HN 0.276 8.498 8.270 0.015 0.056 0.495 22 S N 1.142 116.847 115.700 0.010 0.000 3.797 22 S HA -0.282 4.194 4.470 0.011 0.000 0.187 22 S C -0.179 174.425 174.600 0.007 0.000 1.165 22 S CA 1.548 59.753 58.200 0.009 0.000 1.013 22 S CB -1.400 61.804 63.200 0.007 0.000 1.456 22 S HN 0.421 8.737 8.310 0.009 0.000 0.442 23 G N 0.162 108.966 108.800 0.007 0.000 2.227 23 G HA2 -0.233 3.859 3.960 0.004 0.000 0.168 23 G HA3 -0.233 3.729 3.960 0.004 0.000 0.168 23 G C -1.881 173.021 174.900 0.003 0.000 1.006 23 G CA -0.114 44.989 45.100 0.005 0.000 0.684 23 G HN 0.933 9.143 8.290 0.010 0.086 0.489 24 K N -1.670 118.733 120.400 0.005 0.000 2.250 24 K HA 1.063 5.505 4.320 0.002 -0.121 0.261 24 K C -1.805 174.799 176.600 0.006 0.000 1.047 24 K CA -1.620 54.669 56.287 0.004 0.000 0.884 24 K CB 3.940 36.442 32.500 0.004 0.000 1.476 24 K HN -0.950 7.157 8.250 0.007 0.147 0.445 25 c N 0.000 118.603 118.600 0.006 0.000 0.000 25 c HA 0.000 4.577 4.570 0.012 0.000 0.000 25 c CA 0.000 56.334 56.329 0.008 0.000 0.000 25 c CB 0.000 42.513 42.510 0.006 0.000 0.000 25 c HN 0.000 8.232 8.230 0.004 0.000 0.000