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 3ogy_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.823 174.900 -0.128 0.000 0.946 2 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 3 K N 0.296 120.579 120.400 -0.195 0.000 2.664 3 K HA 0.131 4.451 4.320 0.000 0.000 0.193 3 K C 1.653 178.057 176.600 -0.326 0.000 1.028 3 K CA 0.830 56.969 56.287 -0.246 0.000 1.005 3 K CB 0.081 32.328 32.500 -0.422 0.000 0.815 3 K HN 0.441 nan 8.250 nan 0.000 0.496 4 G N 0.408 109.068 108.800 -0.233 0.000 2.747 4 G HA2 -0.107 3.853 3.960 0.000 0.000 0.202 4 G HA3 -0.107 3.853 3.960 0.000 0.000 0.202 4 G C -0.064 174.820 174.900 -0.026 0.000 1.090 4 G CA -0.310 44.697 45.100 -0.155 0.000 0.779 4 G HN 0.170 nan 8.290 nan 0.000 0.535 5 D N 1.109 121.478 120.400 -0.051 0.000 2.346 5 D HA 0.102 4.742 4.640 0.000 0.000 0.267 5 D C 1.610 177.894 176.300 -0.027 0.000 1.320 5 D CA -0.173 53.800 54.000 -0.045 0.000 0.951 5 D CB 0.542 41.297 40.800 -0.074 0.000 1.079 5 D HN 0.178 nan 8.370 nan 0.000 0.509 6 R N 2.921 123.420 120.500 -0.001 0.000 2.119 6 R HA -0.149 4.191 4.340 0.000 0.000 0.246 6 R C 1.218 177.492 176.300 -0.044 0.000 1.146 6 R CA 1.028 57.138 56.100 0.016 0.000 0.962 6 R CB -0.097 30.220 30.300 0.028 0.000 0.863 6 R HN 0.379 nan 8.270 nan 0.000 0.442 7 R N 1.571 121.979 120.500 -0.153 0.000 2.849 7 R HA 0.008 4.348 4.340 0.000 0.000 0.238 7 R C 0.204 176.219 176.300 -0.474 0.000 1.403 7 R CA 0.471 56.314 56.100 -0.429 0.000 1.303 7 R CB -0.282 29.683 30.300 -0.558 0.000 1.191 7 R HN 0.296 nan 8.270 nan 0.000 0.533 8 T N -4.307 110.145 114.554 -0.170 0.000 2.864 8 T HA 0.292 4.642 4.350 0.000 0.000 0.289 8 T C 0.674 175.387 174.700 0.021 0.000 1.082 8 T CA -1.112 60.941 62.100 -0.077 0.000 1.009 8 T CB 2.175 71.003 68.868 -0.067 0.000 1.234 8 T HN -0.045 nan 8.240 nan 0.000 0.526 9 R N 0.164 120.687 120.500 0.037 0.000 2.115 9 R HA 0.176 4.516 4.340 0.000 0.000 0.230 9 R C 2.198 178.512 176.300 0.023 0.000 1.111 9 R CA 1.459 57.585 56.100 0.043 0.000 0.976 9 R CB -0.434 29.892 30.300 0.044 0.000 0.870 9 R HN 0.718 nan 8.270 nan 0.000 0.445 10 R N -1.512 118.999 120.500 0.018 0.000 2.140 10 R HA 0.179 4.519 4.340 0.000 0.000 0.213 10 R C 2.086 178.426 176.300 0.067 0.000 1.059 10 R CA 0.878 56.996 56.100 0.029 0.000 1.000 10 R CB -0.138 30.165 30.300 0.004 0.000 0.910 10 R HN 0.353 nan 8.270 nan 0.000 0.455 11 G N 0.806 109.635 108.800 0.049 0.000 2.534 11 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 11 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 11 G C 1.427 176.400 174.900 0.121 0.000 1.128 11 G CA 0.430 45.588 45.100 0.097 0.000 0.784 11 G HN 0.073 nan 8.290 nan 0.000 0.542 12 K N 0.039 120.472 120.400 0.054 0.000 2.211 12 K HA 0.322 4.642 4.320 0.000 0.000 0.201 12 K C 2.265 178.824 176.600 -0.068 0.000 1.052 12 K CA 0.145 56.429 56.287 -0.005 0.000 0.973 12 K CB -0.163 32.325 32.500 -0.021 0.000 0.766 12 K HN 0.320 nan 8.250 nan 0.000 0.466 13 I N -1.018 119.537 120.570 -0.025 0.000 2.110 13 I HA -0.235 3.935 4.170 0.000 0.000 0.236 13 I C 1.974 178.106 176.117 0.026 0.000 1.068 13 I CA 1.285 62.561 61.300 -0.040 0.000 1.333 13 I CB -0.449 37.554 38.000 0.006 0.000 1.054 13 I HN 0.278 nan 8.210 nan 0.000 0.402 14 W N 2.325 123.586 121.300 -0.064 0.000 2.313 14 W HA -0.262 4.398 4.660 0.000 0.000 0.293 14 W C 2.346 178.839 176.519 -0.043 0.000 1.216 14 W CA 1.559 58.877 57.345 -0.045 0.000 1.223 14 W CB -0.174 29.265 29.460 -0.035 0.000 1.138 14 W HN -0.056 nan 8.180 nan 0.000 0.535 15 R N 0.037 120.449 120.500 -0.147 0.000 2.334 15 R HA 0.175 4.515 4.340 0.000 0.000 0.220 15 R C 1.497 177.647 176.300 -0.250 0.000 0.917 15 R CA 0.612 56.492 56.100 -0.368 0.000 1.073 15 R CB -0.666 29.563 30.300 -0.118 0.000 1.056 15 R HN 0.161 nan 8.270 nan 0.000 0.506 16 G N 1.527 110.204 108.800 -0.205 0.000 2.379 16 G HA2 -0.333 3.627 3.960 0.000 0.000 0.297 16 G HA3 -0.333 3.627 3.960 0.000 0.000 0.297 16 G C -0.045 174.789 174.900 -0.110 0.000 1.004 16 G CA 1.058 46.064 45.100 -0.158 0.000 0.921 16 G HN 0.491 nan 8.290 nan 0.000 0.511 17 T N -3.386 111.082 114.554 -0.144 0.000 2.865 17 T HA 0.730 5.080 4.350 0.000 0.000 0.294 17 T C -0.761 173.851 174.700 -0.147 0.000 1.119 17 T CA -1.119 60.963 62.100 -0.031 0.000 1.007 17 T CB 2.139 71.015 68.868 0.013 0.000 1.225 17 T HN 0.330 nan 8.240 nan 0.000 0.515 18 Y N -0.938 119.375 120.300 0.020 0.000 2.562 18 Y HA 0.835 5.385 4.550 0.000 0.000 0.343 18 Y C 0.820 176.745 175.900 0.040 0.000 1.025 18 Y CA -0.268 57.851 58.100 0.032 0.000 1.082 18 Y CB 2.474 40.946 38.460 0.019 0.000 1.264 18 Y HN 1.275 nan 8.280 nan 0.000 0.478 19 G N 0.419 109.340 108.800 0.202 0.000 2.650 19 G HA2 0.166 4.126 3.960 0.000 0.000 0.310 19 G HA3 0.166 4.126 3.960 0.000 0.000 0.310 19 G C -0.141 174.813 174.900 0.090 0.000 1.270 19 G CA -0.788 44.396 45.100 0.140 0.000 0.810 19 G HN 0.501 nan 8.290 nan 0.000 0.493 20 K N -1.053 119.362 120.400 0.024 0.000 2.152 20 K HA -0.088 4.232 4.320 0.000 0.000 0.206 20 K C 0.937 177.383 176.600 -0.257 0.000 1.048 20 K CA 1.555 57.745 56.287 -0.162 0.000 0.933 20 K CB -0.236 32.076 32.500 -0.312 0.000 0.721 20 K HN 0.474 nan 8.250 nan 0.000 0.447 21 Y N -0.291 120.033 120.300 0.039 0.000 2.571 21 Y HA 0.243 4.793 4.550 0.000 0.000 0.275 21 Y C 0.482 176.400 175.900 0.031 0.000 1.179 21 Y CA -0.220 57.898 58.100 0.031 0.000 1.242 21 Y CB 0.755 39.228 38.460 0.022 0.000 1.126 21 Y HN -0.066 nan 8.280 nan 0.000 0.524 22 R N 0.554 121.140 120.500 0.142 0.000 2.754 22 R HA 0.181 4.521 4.340 0.000 0.000 0.186 22 R C -3.454 172.979 176.300 0.222 0.000 1.398 22 R CA -1.114 55.059 56.100 0.122 0.000 1.213 22 R CB 0.461 30.780 30.300 0.031 0.000 1.505 22 R HN 0.027 nan 8.270 nan 0.000 0.720 23 P HA 0.195 nan 4.420 nan 0.000 0.274 23 P C -0.739 176.665 177.300 0.174 0.000 1.256 23 P CA -0.443 62.750 63.100 0.156 0.000 0.795 23 P CB 0.577 32.309 31.700 0.054 0.000 1.038 24 R N 1.163 121.681 120.500 0.031 0.000 2.893 24 R HA 0.188 4.528 4.340 0.000 0.000 0.243 24 R C 0.355 176.650 176.300 -0.008 0.000 1.481 24 R CA 0.025 56.093 56.100 -0.054 0.000 1.250 24 R CB -1.050 29.122 30.300 -0.214 0.000 1.213 24 R HN 0.364 nan 8.270 nan 0.000 0.609 25 K N 0.037 120.460 120.400 0.038 0.000 1.786 25 K HA -0.316 4.004 4.320 0.000 0.000 0.615 25 K C -0.456 176.151 176.600 0.012 0.000 1.705 25 K CA 1.812 58.115 56.287 0.027 0.000 1.113 25 K CB -0.061 32.449 32.500 0.016 0.000 1.859 25 K HN 0.569 nan 8.250 nan 0.000 0.668 26 K N 0.000 120.405 120.400 0.009 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000