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 2j00_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 -0.160 0.000 0.946 2 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 3 K N -0.513 119.748 120.400 -0.231 0.000 2.589 3 K HA 0.009 4.329 4.320 0.000 0.000 0.195 3 K C 1.700 177.980 176.600 -0.532 0.000 1.040 3 K CA 1.028 57.102 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 0.048 108.622 108.800 -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 -0.603 174.193 174.900 -0.173 0.000 1.072 4 G CA -0.289 44.608 45.100 -0.338 0.000 0.787 4 G HN 0.075 nan 8.290 nan 0.000 0.537 5 D N 0.531 120.851 120.400 -0.134 0.000 2.329 5 D HA 0.265 4.905 4.640 0.000 0.000 0.232 5 D C 1.420 177.658 176.300 -0.104 0.000 1.088 5 D CA -0.564 53.370 54.000 -0.111 0.000 0.835 5 D CB 1.155 41.889 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 1.090 177.248 176.300 -0.236 0.000 1.136 6 R CA 0.869 56.907 56.100 -0.102 0.000 0.959 6 R CB 0.037 30.291 30.300 -0.076 0.000 0.856 6 R HN 0.299 nan 8.270 nan 0.000 0.437 7 R N 1.639 121.907 120.500 -0.386 0.000 2.849 7 R HA 0.018 4.358 4.340 0.000 0.000 0.238 7 R C 0.087 176.024 176.300 -0.605 0.000 1.403 7 R CA 0.399 55.966 56.100 -0.888 0.000 1.303 7 R CB -0.155 29.675 30.300 -0.783 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 0.703 175.421 174.700 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 1.385 121.930 120.500 0.076 0.000 2.103 9 R HA -0.053 4.287 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 1.999 58.137 56.100 0.063 0.000 0.925 9 R CB -0.706 29.628 30.300 0.056 0.000 0.842 9 R HN 0.793 nan 8.270 nan 0.000 0.430 10 R N -0.856 119.659 120.500 0.026 0.000 2.103 10 R HA -0.097 4.243 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 1.726 57.847 56.100 0.035 0.000 0.925 10 R CB -1.166 29.143 30.300 0.015 0.000 0.842 10 R HN 0.532 nan 8.270 nan 0.000 0.430 11 G N 1.458 110.272 108.800 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 1.613 46.737 45.100 0.040 0.000 0.777 11 G HN 0.206 nan 8.290 nan 0.000 0.602 12 K N 0.292 120.719 120.400 0.044 0.000 2.063 12 K HA 0.020 4.340 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 1.072 57.373 56.287 0.022 0.000 0.928 12 K CB -0.449 32.057 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 -0.018 0.000 2.099 13 I HA -0.287 3.883 4.170 0.000 0.000 0.239 13 I C 2.091 178.211 176.117 0.005 0.000 1.066 13 I CA 1.598 62.860 61.300 -0.062 0.000 1.324 13 I CB -0.415 37.572 38.000 -0.022 0.000 1.037 13 I HN 0.369 nan 8.210 nan 0.000 0.401 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 2.590 179.080 176.519 -0.048 0.000 1.217 14 W CA 1.614 58.928 57.345 -0.052 0.000 1.257 14 W CB -0.207 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 0.084 120.667 120.500 0.139 0.000 2.328 15 R HA 0.064 4.404 4.340 0.000 0.000 0.207 15 R C 1.808 178.023 176.300 -0.143 0.000 1.056 15 R CA 1.153 57.242 56.100 -0.019 0.000 1.016 15 R CB -0.716 29.668 30.300 0.139 0.000 0.872 15 R HN 0.302 nan 8.270 nan 0.000 0.471 16 G N -0.130 108.576 108.800 -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 0.296 175.142 174.900 -0.090 0.000 0.977 16 G CA 0.853 45.868 45.100 -0.143 0.000 0.659 16 G HN 0.533 nan 8.290 nan 0.000 0.533 17 T N -2.689 111.816 114.554 -0.082 0.000 2.910 17 T HA 0.756 5.106 4.350 0.000 0.000 0.279 17 T C -0.299 174.331 174.700 -0.117 0.000 0.989 17 T CA -0.744 61.354 62.100 -0.004 0.000 0.968 17 T CB 2.184 71.077 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 0.717 176.654 175.900 0.062 0.000 1.018 18 Y CA -0.209 57.920 58.100 0.048 0.000 1.050 18 Y CB 2.645 41.125 38.460 0.032 0.000 1.280 18 Y HN 1.278 nan 8.280 nan 0.000 0.474 19 G N 0.691 109.640 108.800 0.249 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 -0.374 174.625 174.900 0.164 0.000 1.241 19 G CA -0.656 44.559 45.100 0.191 0.000 0.887 19 G HN 0.516 nan 8.290 nan 0.000 0.484 20 K N -1.024 119.469 120.400 0.154 0.000 2.281 20 K HA -0.045 4.275 4.320 0.000 0.000 0.203 20 K C 1.156 177.656 176.600 -0.167 0.000 1.046 20 K CA 1.688 57.967 56.287 -0.013 0.000 0.938 20 K CB -0.221 32.238 32.500 -0.068 0.000 0.737 20 K HN 0.450 nan 8.250 nan 0.000 0.458 21 Y N -0.475 119.849 120.300 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 -0.155 57.962 58.100 0.029 0.000 1.261 21 Y CB 0.808 39.280 38.460 0.020 0.000 1.119 21 Y HN -0.095 nan 8.280 nan 0.000 0.524 22 R N 0.610 121.210 120.500 0.167 0.000 2.994 22 R HA 0.233 4.573 4.340 0.000 0.000 0.219 22 R C -3.504 172.931 176.300 0.226 0.000 1.645 22 R CA -1.297 54.886 56.100 0.138 0.000 1.362 22 R CB 0.699 31.032 30.300 0.053 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 -0.703 176.698 177.300 0.167 0.000 1.261 23 P CA -0.577 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 1.238 121.760 120.500 0.036 0.000 4.556 24 R HA 0.246 4.586 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 -1.299 28.862 30.300 -0.231 0.000 1.410 24 R HN 0.365 nan 8.270 nan 0.000 0.826 25 K N -1.163 119.253 120.400 0.027 0.000 1.501 25 K HA -0.155 4.165 4.320 0.000 0.000 0.829 25 K C -0.593 176.012 176.600 0.008 0.000 2.218 25 K CA 1.103 57.402 56.287 0.019 0.000 1.473 25 K CB -0.256 32.247 32.500 0.005 0.000 2.755 25 K HN 0.456 nan 8.250 nan 0.000 0.179 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