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 1nyb_1_A DATA FIRST_RESID 8 DATA SEQUENCE ESKGTAKSRY KARRAELIAE RR 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 8 E HA 0.000 4.352 4.350 0.004 0.000 0.291 8 E C 0.000 176.604 176.600 0.006 0.000 1.382 8 E CA 0.000 56.403 56.400 0.005 0.000 0.976 8 E CB 0.000 29.703 29.700 0.004 0.000 0.812 9 S N 1.513 117.217 115.700 0.006 0.000 2.805 9 S HA -0.151 4.322 4.470 0.005 0.000 0.230 9 S C -0.179 174.426 174.600 0.008 0.000 0.968 9 S CA 0.980 59.184 58.200 0.006 0.000 0.976 9 S CB -0.471 62.732 63.200 0.005 0.000 0.787 9 S HN 0.158 8.471 8.310 0.005 0.000 0.533 10 K N 4.067 124.472 120.400 0.010 0.000 2.382 10 K HA -0.028 4.298 4.320 0.011 0.000 0.286 10 K C 0.919 177.527 176.600 0.013 0.000 1.062 10 K CA -0.508 55.786 56.287 0.012 0.000 1.000 10 K CB -1.214 31.296 32.500 0.015 0.000 0.954 10 K HN -0.402 7.731 8.250 0.010 0.123 0.470 11 G N 4.266 113.073 108.800 0.012 0.000 2.848 11 G HA2 -0.018 3.951 3.960 0.014 0.000 0.208 11 G HA3 -0.018 3.949 3.960 0.011 0.000 0.208 11 G C -0.672 174.238 174.900 0.017 0.000 1.152 11 G CA 0.075 45.183 45.100 0.014 0.000 0.789 11 G HN 0.370 8.666 8.290 0.010 0.000 0.531 12 T N -1.576 112.989 114.554 0.018 0.000 2.855 12 T HA -0.147 4.212 4.350 0.015 0.000 0.314 12 T C 0.521 175.240 174.700 0.031 0.000 1.077 12 T CA -0.648 61.464 62.100 0.020 0.000 1.095 12 T CB 1.980 70.859 68.868 0.018 0.000 0.987 12 T HN -0.878 7.275 8.240 0.017 0.097 0.546 13 A N 3.941 126.778 122.820 0.029 0.000 2.015 13 A HA -0.239 4.113 4.320 0.055 0.000 0.219 13 A C 2.095 179.724 177.584 0.075 0.000 1.163 13 A CA 3.138 55.201 52.037 0.043 0.000 0.646 13 A CB -0.441 18.567 19.000 0.014 0.000 0.806 13 A HN 0.661 8.821 8.150 0.017 0.000 0.448 14 K N -1.205 119.230 120.400 0.058 0.000 2.009 14 K HA -0.302 4.084 4.320 0.110 0.000 0.210 14 K C 2.644 179.311 176.600 0.111 0.000 1.049 14 K CA 3.491 59.829 56.287 0.085 0.000 0.929 14 K CB -0.252 32.277 32.500 0.049 0.000 0.714 14 K HN 0.141 8.389 8.250 0.034 0.023 0.440 15 S N -0.502 115.239 115.700 0.069 0.000 2.406 15 S HA -0.186 4.314 4.470 0.049 0.000 0.228 15 S C 2.136 176.765 174.600 0.049 0.000 1.020 15 S CA 3.537 61.768 58.200 0.051 0.000 0.965 15 S CB -0.300 62.919 63.200 0.032 0.000 0.798 15 S HN -0.531 7.811 8.310 0.053 0.000 0.488 16 R N 2.398 122.935 120.500 0.062 0.000 2.075 16 R HA -0.313 4.044 4.340 0.029 0.000 0.232 16 R C 1.998 178.343 176.300 0.075 0.000 1.126 16 R CA 3.565 59.699 56.100 0.057 0.000 0.963 16 R CB -0.011 30.326 30.300 0.061 0.000 0.858 16 R HN -0.592 7.717 8.270 0.065 0.000 0.435 17 Y N 0.580 120.880 120.300 -0.000 0.000 2.224 17 Y HA -0.410 4.140 4.550 -0.000 0.000 0.289 17 Y C 1.323 177.223 175.900 -0.000 0.000 1.146 17 Y CA 3.341 61.441 58.100 -0.000 0.000 1.182 17 Y CB -0.065 38.395 38.460 -0.000 0.000 0.983 17 Y HN 0.127 8.439 8.280 0.229 0.106 0.524 18 K N -0.655 119.750 120.400 0.008 0.000 2.063 18 K HA -0.517 3.751 4.320 -0.086 0.000 0.208 18 K C 2.037 178.581 176.600 -0.093 0.000 1.048 18 K CA 3.505 59.762 56.287 -0.051 0.000 0.928 18 K CB -0.230 32.279 32.500 0.016 0.000 0.713 18 K HN 0.162 8.486 8.250 0.122 0.000 0.442 19 A N -1.194 121.588 122.820 -0.063 0.000 1.902 19 A HA -0.358 3.930 4.320 -0.053 0.000 0.217 19 A C 1.697 179.219 177.584 -0.103 0.000 1.181 19 A CA 3.252 55.252 52.037 -0.063 0.000 0.623 19 A CB -0.662 18.319 19.000 -0.031 0.000 0.818 19 A HN -0.306 7.827 8.150 -0.028 0.000 0.443 20 R N -1.599 118.809 120.500 -0.154 0.000 2.096 20 R HA -0.340 3.925 4.340 -0.125 0.000 0.235 20 R C 2.471 178.609 176.300 -0.271 0.000 1.127 20 R CA 3.326 59.305 56.100 -0.202 0.000 0.968 20 R CB -0.029 30.136 30.300 -0.225 0.000 0.861 20 R HN 0.032 8.159 8.270 -0.135 0.062 0.440 21 R N -1.752 118.521 120.500 -0.379 0.000 2.083 21 R HA -0.276 3.895 4.340 -0.283 0.000 0.237 21 R C 2.170 178.380 176.300 -0.149 0.000 1.137 21 R CA 2.449 58.376 56.100 -0.287 0.000 0.951 21 R CB -0.615 29.517 30.300 -0.280 0.000 0.851 21 R HN 0.349 8.235 8.270 -0.462 0.107 0.434 22 A N -0.993 121.757 122.820 -0.116 0.000 1.940 22 A HA -0.234 4.050 4.320 -0.060 0.000 0.219 22 A C 2.579 180.125 177.584 -0.063 0.000 1.176 22 A CA 3.124 55.117 52.037 -0.072 0.000 0.631 22 A CB -0.958 18.009 19.000 -0.055 0.000 0.814 22 A HN 0.134 8.206 8.150 -0.129 0.000 0.446 23 E N -2.110 118.047 120.200 -0.072 0.000 2.106 23 E HA -0.242 4.082 4.350 -0.043 0.000 0.192 23 E C 2.909 179.476 176.600 -0.055 0.000 0.984 23 E CA 2.228 58.594 56.400 -0.056 0.000 0.806 23 E CB -0.266 29.401 29.700 -0.054 0.000 0.750 23 E HN -0.255 8.051 8.360 -0.089 0.000 0.458 24 L N 0.807 121.985 121.223 -0.074 0.000 2.131 24 L HA -0.248 4.065 4.340 -0.045 0.000 0.210 24 L C 1.247 178.089 176.870 -0.045 0.000 1.092 24 L CA 2.533 57.337 54.840 -0.060 0.000 0.759 24 L CB -0.142 41.870 42.059 -0.078 0.000 0.903 24 L HN 0.131 8.195 8.230 -0.103 0.105 0.435 25 I N -2.517 118.025 120.570 -0.048 0.000 2.614 25 I HA -0.460 3.693 4.170 -0.029 0.000 0.258 25 I C 1.056 177.158 176.117 -0.026 0.000 1.189 25 I CA 3.556 64.835 61.300 -0.034 0.000 1.462 25 I CB -0.683 37.296 38.000 -0.035 0.000 1.092 25 I HN 0.132 8.203 8.210 -0.062 0.101 0.442 26 A N -2.580 120.223 122.820 -0.027 0.000 2.238 26 A HA -0.056 4.254 4.320 -0.018 0.000 0.208 26 A C 0.275 177.848 177.584 -0.018 0.000 1.177 26 A CA 1.491 53.515 52.037 -0.021 0.000 0.804 26 A CB -0.378 18.609 19.000 -0.021 0.000 0.823 26 A HN -0.527 7.466 8.150 -0.034 0.137 0.482 27 E N -3.837 116.351 120.200 -0.020 0.000 2.715 27 E HA 0.016 4.358 4.350 -0.013 0.000 0.224 27 E C 0.877 177.469 176.600 -0.014 0.000 0.962 27 E CA -0.873 55.517 56.400 -0.016 0.000 1.145 27 E CB 0.955 30.645 29.700 -0.016 0.000 1.083 27 E HN -0.362 7.775 8.360 -0.025 0.207 0.506 28 R N -0.501 119.990 120.500 -0.015 0.000 2.292 28 R HA -0.421 3.911 4.340 -0.013 0.000 0.223 28 R C 0.238 176.534 176.300 -0.007 0.000 1.088 28 R CA 3.081 59.174 56.100 -0.011 0.000 0.849 28 R CB -0.295 29.999 30.300 -0.011 0.000 0.852 28 R HN -0.020 8.240 8.270 -0.018 0.000 0.424 29 R N 0.000 120.497 120.500 -0.005 0.000 2.786 29 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 29 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 29 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 29 R HN 0.000 8.266 8.270 -0.006 0.000 0.535