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 3ms0_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 0.000 174.816 174.900 -0.140 0.000 0.946 2 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 3 K N 0.754 121.032 120.400 -0.204 0.000 2.574 3 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 3 K C 1.920 178.248 176.600 -0.453 0.000 1.035 3 K CA 0.960 57.066 56.287 -0.300 0.000 0.982 3 K CB 0.533 32.775 32.500 -0.430 0.000 0.795 3 K HN 0.477 nan 8.250 nan 0.000 0.491 4 G N 0.441 109.042 108.800 -0.333 0.000 2.833 4 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.214 4 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.214 4 G C -0.491 174.322 174.900 -0.144 0.000 1.075 4 G CA -0.389 44.526 45.100 -0.308 0.000 0.799 4 G HN 0.148 nan 8.290 nan 0.000 0.541 5 D N 0.537 120.864 120.400 -0.121 0.000 2.472 5 D HA 0.149 4.789 4.640 -0.000 0.000 0.248 5 D C 1.158 177.413 176.300 -0.075 0.000 1.174 5 D CA 0.147 54.090 54.000 -0.095 0.000 0.883 5 D CB 1.052 41.789 40.800 -0.104 0.000 1.149 5 D HN 0.056 nan 8.370 nan 0.000 0.488 6 R N 2.537 122.999 120.500 -0.063 0.000 2.340 6 R HA 0.087 4.427 4.340 -0.000 0.000 0.215 6 R C -0.002 176.234 176.300 -0.107 0.000 1.017 6 R CA 0.370 56.446 56.100 -0.041 0.000 1.111 6 R CB 0.115 30.406 30.300 -0.014 0.000 1.049 6 R HN 0.345 nan 8.270 nan 0.000 0.490 7 R N -0.421 119.960 120.500 -0.198 0.000 2.522 7 R HA 0.090 4.430 4.340 -0.000 0.000 0.314 7 R C -1.083 174.910 176.300 -0.510 0.000 1.178 7 R CA -0.111 55.715 56.100 -0.456 0.000 1.294 7 R CB 1.278 31.292 30.300 -0.477 0.000 1.345 7 R HN 0.155 nan 8.270 nan 0.000 0.710 8 T N -3.829 110.568 114.554 -0.263 0.000 2.787 8 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 8 T C 0.645 175.325 174.700 -0.033 0.000 1.221 8 T CA -1.023 60.991 62.100 -0.143 0.000 1.006 8 T CB 2.397 71.207 68.868 -0.097 0.000 1.328 8 T HN 0.047 nan 8.240 nan 0.000 0.509 9 R N 0.821 121.326 120.500 0.009 0.000 2.147 9 R HA 0.037 4.377 4.340 -0.000 0.000 0.225 9 R C 2.250 178.562 176.300 0.021 0.000 1.120 9 R CA 1.888 58.009 56.100 0.035 0.000 0.891 9 R CB -0.725 29.596 30.300 0.034 0.000 0.822 9 R HN 0.706 nan 8.270 nan 0.000 0.433 10 R N -0.090 120.419 120.500 0.015 0.000 2.341 10 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 10 R C 2.095 178.428 176.300 0.055 0.000 1.082 10 R CA 0.712 56.830 56.100 0.031 0.000 1.017 10 R CB -0.368 29.945 30.300 0.022 0.000 0.860 10 R HN 0.566 nan 8.270 nan 0.000 0.473 11 G N 1.507 110.321 108.800 0.023 0.000 2.421 11 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 11 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 11 G C 1.298 176.254 174.900 0.094 0.000 1.171 11 G CA 0.672 45.792 45.100 0.033 0.000 0.775 11 G HN 0.184 nan 8.290 nan 0.000 0.543 12 K N -0.439 119.989 120.400 0.047 0.000 2.243 12 K HA 0.227 4.547 4.320 -0.000 0.000 0.201 12 K C 2.198 178.782 176.600 -0.028 0.000 1.051 12 K CA -0.013 56.286 56.287 0.020 0.000 0.970 12 K CB -0.165 32.334 32.500 -0.003 0.000 0.755 12 K HN 0.207 nan 8.250 nan 0.000 0.465 13 I N -0.376 120.184 120.570 -0.017 0.000 2.208 13 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 13 I C 1.943 178.073 176.117 0.022 0.000 1.097 13 I CA 1.178 62.452 61.300 -0.045 0.000 1.363 13 I CB -0.399 37.595 38.000 -0.009 0.000 1.051 13 I HN 0.316 nan 8.210 nan 0.000 0.413 14 W N 1.611 122.868 121.300 -0.072 0.000 2.436 14 W HA -0.117 4.543 4.660 -0.000 0.000 0.284 14 W C 2.208 178.696 176.519 -0.052 0.000 1.225 14 W CA 1.133 58.445 57.345 -0.054 0.000 1.271 14 W CB -0.051 29.383 29.460 -0.043 0.000 1.114 14 W HN -0.070 nan 8.180 nan 0.000 0.559 15 R N 0.178 120.669 120.500 -0.014 0.000 2.310 15 R HA 0.162 4.502 4.340 -0.000 0.000 0.202 15 R C 1.523 177.701 176.300 -0.202 0.000 0.933 15 R CA 0.674 56.659 56.100 -0.191 0.000 1.054 15 R CB -0.517 29.802 30.300 0.033 0.000 0.985 15 R HN 0.246 nan 8.270 nan 0.000 0.489 16 G N 2.015 110.699 108.800 -0.194 0.000 2.198 16 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 16 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 16 G C 0.264 175.070 174.900 -0.157 0.000 1.025 16 G CA 0.931 45.922 45.100 -0.181 0.000 0.769 16 G HN 0.482 nan 8.290 nan 0.000 0.507 17 T N -4.394 110.058 114.554 -0.170 0.000 2.883 17 T HA 0.801 5.151 4.350 -0.000 0.000 0.284 17 T C 0.593 175.147 174.700 -0.244 0.000 1.041 17 T CA -0.280 61.765 62.100 -0.092 0.000 1.007 17 T CB 2.055 70.930 68.868 0.012 0.000 1.220 17 T HN 0.136 nan 8.240 nan 0.000 0.552 18 Y N 0.155 120.476 120.300 0.035 0.000 3.131 18 Y HA 0.613 5.163 4.550 -0.000 0.000 0.163 18 Y C 1.908 177.848 175.900 0.067 0.000 0.886 18 Y CA 0.535 58.663 58.100 0.047 0.000 1.800 18 Y CB -0.512 37.968 38.460 0.033 0.000 1.321 18 Y HN 1.269 nan 8.280 nan 0.000 0.387 19 G N 0.787 109.742 108.800 0.258 0.000 2.542 19 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.235 19 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.235 19 G C 0.757 175.745 174.900 0.148 0.000 1.286 19 G CA 0.406 45.609 45.100 0.172 0.000 0.904 19 G HN 0.431 nan 8.290 nan 0.000 0.577 20 K N -0.858 119.627 120.400 0.141 0.000 1.995 20 K HA 0.078 4.398 4.320 -0.000 0.000 0.207 20 K C 2.450 179.054 176.600 0.007 0.000 1.041 20 K CA 1.796 58.099 56.287 0.025 0.000 0.942 20 K CB -0.284 32.165 32.500 -0.084 0.000 0.731 20 K HN 0.530 nan 8.250 nan 0.000 0.439 21 Y N 0.640 120.967 120.300 0.046 0.000 2.403 21 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 21 Y C 1.001 176.932 175.900 0.051 0.000 1.143 21 Y CA 0.692 58.817 58.100 0.040 0.000 1.257 21 Y CB -0.147 38.332 38.460 0.032 0.000 0.984 21 Y HN 0.044 nan 8.280 nan 0.000 0.550 22 R N 2.268 122.899 120.500 0.218 0.000 2.265 22 R HA 0.302 4.642 4.340 -0.000 0.000 0.319 22 R C -2.982 173.431 176.300 0.188 0.000 1.006 22 R CA -2.856 53.353 56.100 0.182 0.000 0.880 22 R CB 0.243 30.642 30.300 0.165 0.000 1.077 22 R HN -0.175 nan 8.270 nan 0.000 0.454 23 P HA 0.096 nan 4.420 nan 0.000 0.265 23 P C -1.045 176.331 177.300 0.126 0.000 1.193 23 P CA -0.014 63.155 63.100 0.114 0.000 0.765 23 P CB 0.832 32.587 31.700 0.091 0.000 0.823 24 R N 1.892 122.403 120.500 0.019 0.000 2.668 24 R HA 0.363 4.703 4.340 -0.000 0.000 0.272 24 R C -0.217 176.023 176.300 -0.100 0.000 1.019 24 R CA -0.761 55.272 56.100 -0.112 0.000 0.894 24 R CB 1.506 31.735 30.300 -0.119 0.000 1.228 24 R HN 0.239 nan 8.270 nan 0.000 0.460 25 K N 0.000 120.314 120.400 -0.144 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 25 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543