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 3fic_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 0.000 174.804 174.900 -0.161 0.000 0.946 2 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 3 K N -0.512 119.750 120.400 -0.231 0.000 2.589 3 K HA 0.008 4.328 4.320 -0.000 0.000 0.195 3 K C 1.701 177.981 176.600 -0.533 0.000 1.040 3 K CA 1.030 57.103 56.287 -0.356 0.000 0.950 3 K CB 0.113 32.245 32.500 -0.613 0.000 0.781 3 K HN 0.501 nan 8.250 nan 0.000 0.486 4 G N 0.047 108.621 108.800 -0.377 0.000 3.324 4 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.251 4 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.251 4 G C -0.601 174.195 174.900 -0.173 0.000 1.072 4 G CA -0.289 44.608 45.100 -0.338 0.000 0.787 4 G HN 0.076 nan 8.290 nan 0.000 0.537 5 D N 0.530 120.849 120.400 -0.134 0.000 2.329 5 D HA 0.265 4.905 4.640 -0.000 0.000 0.232 5 D C 1.420 177.657 176.300 -0.104 0.000 1.088 5 D CA -0.564 53.370 54.000 -0.111 0.000 0.835 5 D CB 1.156 41.890 40.800 -0.110 0.000 1.078 5 D HN 0.047 nan 8.370 nan 0.000 0.495 6 R N 2.593 123.032 120.500 -0.101 0.000 2.091 6 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 6 R C 1.091 177.249 176.300 -0.237 0.000 1.136 6 R CA 0.867 56.906 56.100 -0.102 0.000 0.959 6 R CB 0.038 30.292 30.300 -0.076 0.000 0.856 6 R HN 0.299 nan 8.270 nan 0.000 0.437 7 R N 1.638 121.907 120.500 -0.386 0.000 2.849 7 R HA 0.018 4.358 4.340 -0.000 0.000 0.238 7 R C 0.088 176.025 176.300 -0.605 0.000 1.403 7 R CA 0.400 55.967 56.100 -0.889 0.000 1.303 7 R CB -0.156 29.674 30.300 -0.784 0.000 1.191 7 R HN 0.235 nan 8.270 nan 0.000 0.533 8 T N -3.981 110.427 114.554 -0.243 0.000 2.906 8 T HA 0.301 4.651 4.350 -0.000 0.000 0.295 8 T C 0.703 175.420 174.700 0.029 0.000 1.061 8 T CA -1.150 60.921 62.100 -0.048 0.000 1.000 8 T CB 2.634 71.474 68.868 -0.046 0.000 1.103 8 T HN -0.044 nan 8.240 nan 0.000 0.486 9 R N 1.386 121.931 120.500 0.076 0.000 2.103 9 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 9 R C 2.398 178.716 176.300 0.031 0.000 1.132 9 R CA 1.998 58.136 56.100 0.063 0.000 0.925 9 R CB -0.704 29.629 30.300 0.056 0.000 0.842 9 R HN 0.793 nan 8.270 nan 0.000 0.430 10 R N -0.858 119.658 120.500 0.026 0.000 2.103 10 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 10 R C 2.365 178.702 176.300 0.061 0.000 1.132 10 R CA 1.724 57.845 56.100 0.035 0.000 0.925 10 R CB -1.164 29.144 30.300 0.015 0.000 0.842 10 R HN 0.532 nan 8.270 nan 0.000 0.430 11 G N 1.457 110.271 108.800 0.024 0.000 2.649 11 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.220 11 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.220 11 G C 1.427 176.393 174.900 0.110 0.000 1.189 11 G CA 1.612 46.736 45.100 0.040 0.000 0.777 11 G HN 0.206 nan 8.290 nan 0.000 0.602 12 K N 0.290 120.717 120.400 0.044 0.000 2.063 12 K HA 0.021 4.341 4.320 -0.000 0.000 0.208 12 K C 2.514 179.107 176.600 -0.012 0.000 1.048 12 K CA 1.070 57.370 56.287 0.022 0.000 0.928 12 K CB -0.447 32.059 32.500 0.010 0.000 0.713 12 K HN 0.476 nan 8.250 nan 0.000 0.442 13 I N -1.113 119.446 120.570 -0.019 0.000 2.127 13 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 13 I C 2.091 178.211 176.117 0.006 0.000 1.075 13 I CA 1.594 62.856 61.300 -0.062 0.000 1.334 13 I CB -0.414 37.573 38.000 -0.022 0.000 1.040 13 I HN 0.368 nan 8.210 nan 0.000 0.405 14 W N 2.034 123.290 121.300 -0.073 0.000 2.321 14 W HA -0.271 4.389 4.660 -0.000 0.000 0.306 14 W C 2.589 179.079 176.519 -0.048 0.000 1.217 14 W CA 1.611 58.925 57.345 -0.052 0.000 1.257 14 W CB -0.206 29.228 29.460 -0.042 0.000 1.145 14 W HN -0.087 nan 8.180 nan 0.000 0.509 15 R N 0.083 120.667 120.500 0.140 0.000 2.328 15 R HA 0.064 4.404 4.340 -0.000 0.000 0.207 15 R C 1.809 178.023 176.300 -0.142 0.000 1.056 15 R CA 1.153 57.242 56.100 -0.018 0.000 1.016 15 R CB -0.714 29.669 30.300 0.139 0.000 0.872 15 R HN 0.301 nan 8.270 nan 0.000 0.471 16 G N -0.134 108.573 108.800 -0.155 0.000 2.168 16 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 16 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 16 G C 0.296 175.143 174.900 -0.090 0.000 0.977 16 G CA 0.853 45.867 45.100 -0.142 0.000 0.659 16 G HN 0.533 nan 8.290 nan 0.000 0.533 17 T N -2.685 111.821 114.554 -0.081 0.000 2.910 17 T HA 0.756 5.105 4.350 -0.000 0.000 0.279 17 T C -0.297 174.333 174.700 -0.117 0.000 0.989 17 T CA -0.741 61.356 62.100 -0.004 0.000 0.968 17 T CB 2.181 71.075 68.868 0.043 0.000 1.135 17 T HN 0.391 nan 8.240 nan 0.000 0.562 18 Y N -1.530 118.793 120.300 0.039 0.000 2.576 18 Y HA 0.717 5.267 4.550 -0.000 0.000 0.346 18 Y C 0.718 176.655 175.900 0.062 0.000 1.018 18 Y CA -0.209 57.920 58.100 0.048 0.000 1.050 18 Y CB 2.644 41.123 38.460 0.032 0.000 1.280 18 Y HN 1.278 nan 8.280 nan 0.000 0.474 19 G N 0.688 109.638 108.800 0.250 0.000 2.364 19 G HA2 0.088 4.048 3.960 -0.000 0.000 0.286 19 G HA3 0.088 4.048 3.960 -0.000 0.000 0.286 19 G C -0.373 174.625 174.900 0.164 0.000 1.241 19 G CA -0.657 44.558 45.100 0.191 0.000 0.887 19 G HN 0.515 nan 8.290 nan 0.000 0.484 20 K N -1.023 119.470 120.400 0.155 0.000 2.281 20 K HA -0.045 4.274 4.320 -0.000 0.000 0.203 20 K C 1.154 177.653 176.600 -0.167 0.000 1.046 20 K CA 1.687 57.966 56.287 -0.013 0.000 0.938 20 K CB -0.221 32.239 32.500 -0.067 0.000 0.737 20 K HN 0.450 nan 8.250 nan 0.000 0.458 21 Y N -0.479 119.845 120.300 0.039 0.000 2.458 21 Y HA 0.250 4.800 4.550 -0.000 0.000 0.256 21 Y C 0.420 176.339 175.900 0.032 0.000 1.159 21 Y CA -0.158 57.960 58.100 0.029 0.000 1.261 21 Y CB 0.809 39.282 38.460 0.020 0.000 1.119 21 Y HN -0.095 nan 8.280 nan 0.000 0.524 22 R N 0.613 121.213 120.500 0.167 0.000 2.994 22 R HA 0.234 4.574 4.340 -0.000 0.000 0.219 22 R C -3.504 172.932 176.300 0.226 0.000 1.645 22 R CA -1.298 54.885 56.100 0.139 0.000 1.362 22 R CB 0.701 31.034 30.300 0.054 0.000 1.572 22 R HN -0.041 nan 8.270 nan 0.000 0.659 23 P HA 0.257 nan 4.420 nan 0.000 0.276 23 P C -0.701 176.699 177.300 0.167 0.000 1.261 23 P CA -0.576 62.616 63.100 0.154 0.000 0.800 23 P CB 0.657 32.396 31.700 0.064 0.000 1.066 24 R N 1.236 121.758 120.500 0.036 0.000 4.556 24 R HA 0.247 4.587 4.340 -0.000 0.000 0.197 24 R C 0.000 176.285 176.300 -0.025 0.000 1.791 24 R CA 0.073 56.126 56.100 -0.078 0.000 1.526 24 R CB -1.300 28.862 30.300 -0.230 0.000 1.410 24 R HN 0.365 nan 8.270 nan 0.000 0.826 25 K N -1.168 119.248 120.400 0.027 0.000 2.415 25 K HA -0.154 4.166 4.320 -0.000 0.000 0.845 25 K C -0.595 176.010 176.600 0.008 0.000 2.280 25 K CA 1.100 57.398 56.287 0.019 0.000 1.466 25 K CB -0.256 32.247 32.500 0.005 0.000 2.745 25 K HN 0.455 nan 8.250 nan 0.000 0.172 26 K N 0.000 120.403 120.400 0.005 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