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 3bky_1_P DATA FIRST_RESID 167 DATA SEQUENCE cEPANPSEKN SPSTQYc 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 167 c HA 0.000 nan 4.570 nan 0.000 0.325 167 c C 0.000 174.088 174.090 -0.003 0.000 1.270 167 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 167 c CB 0.000 42.499 42.510 -0.019 0.000 2.134 168 E N 1.842 122.041 120.200 -0.002 0.000 2.415 168 E HA 0.423 4.772 4.350 -0.001 0.000 0.263 168 E C -2.247 174.356 176.600 0.006 0.000 0.995 168 E CA -0.515 55.887 56.400 0.003 0.000 0.915 168 E CB 0.427 30.128 29.700 0.001 0.000 0.951 168 E HN 0.452 nan 8.360 nan 0.000 0.449 169 P HA 0.108 nan 4.420 nan 0.000 0.276 169 P C 0.135 177.440 177.300 0.008 0.000 1.252 169 P CA -0.288 62.818 63.100 0.011 0.000 0.802 169 P CB 1.029 32.738 31.700 0.014 0.000 1.035 170 A N 1.592 124.416 122.820 0.007 0.000 1.873 170 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 170 A C 0.522 178.109 177.584 0.005 0.000 1.186 170 A CA 1.159 53.199 52.037 0.006 0.000 0.616 170 A CB -1.497 17.506 19.000 0.005 0.000 0.823 170 A HN 0.716 nan 8.150 nan 0.000 0.442 171 N N 1.036 119.740 118.700 0.006 0.000 2.416 171 N HA 0.310 5.049 4.740 -0.001 0.000 0.265 171 N C -2.373 173.141 175.510 0.006 0.000 1.195 171 N CA -1.032 52.022 53.050 0.006 0.000 0.943 171 N CB 0.569 39.059 38.487 0.006 0.000 1.115 171 N HN 0.158 nan 8.380 nan 0.000 0.481 172 P HA -0.091 nan 4.420 nan 0.000 0.234 172 P C 1.021 178.325 177.300 0.006 0.000 1.167 172 P CA 0.710 63.813 63.100 0.005 0.000 0.763 172 P CB 0.373 32.075 31.700 0.004 0.000 0.835 173 S N -0.223 115.481 115.700 0.006 0.000 2.406 173 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 173 S C 1.717 176.322 174.600 0.007 0.000 1.020 173 S CA 1.037 59.240 58.200 0.006 0.000 0.965 173 S CB -0.503 62.700 63.200 0.005 0.000 0.798 173 S HN -0.023 nan 8.310 nan 0.000 0.488 174 E N 1.050 121.255 120.200 0.009 0.000 2.502 174 E HA 0.128 4.477 4.350 -0.001 0.000 0.194 174 E C 1.704 178.312 176.600 0.013 0.000 1.062 174 E CA 0.158 56.564 56.400 0.011 0.000 0.867 174 E CB -0.006 29.701 29.700 0.012 0.000 0.888 174 E HN 0.301 nan 8.360 nan 0.000 0.510 175 K N 0.554 120.960 120.400 0.011 0.000 2.288 175 K HA -0.076 4.243 4.320 -0.001 0.000 0.201 175 K C 1.088 177.695 176.600 0.012 0.000 1.048 175 K CA 0.559 56.853 56.287 0.011 0.000 0.956 175 K CB -0.099 32.405 32.500 0.008 0.000 0.746 175 K HN 0.195 nan 8.250 nan 0.000 0.461 176 N N -0.035 118.672 118.700 0.012 0.000 2.036 176 N HA -0.187 4.552 4.740 -0.001 0.000 0.192 176 N C 0.058 175.577 175.510 0.016 0.000 1.055 176 N CA 2.156 55.213 53.050 0.012 0.000 0.897 176 N CB -0.129 38.364 38.487 0.011 0.000 1.071 176 N HN -0.023 nan 8.380 nan 0.000 0.553 177 S N -1.237 114.474 115.700 0.019 0.000 2.586 177 S HA 0.182 4.652 4.470 -0.001 0.000 0.218 177 S C -2.332 172.287 174.600 0.031 0.000 0.761 177 S CA -0.634 57.583 58.200 0.028 0.000 0.999 177 S CB 0.915 64.130 63.200 0.025 0.000 1.634 177 S HN 0.303 nan 8.310 nan 0.000 0.482 178 P HA 0.311 nan 4.420 nan 0.000 0.226 178 P C 0.687 178.012 177.300 0.041 0.000 1.161 178 P CA 0.539 63.655 63.100 0.026 0.000 0.804 178 P CB 0.336 32.048 31.700 0.019 0.000 0.829 179 S N -3.374 112.366 115.700 0.066 0.000 2.391 179 S HA 0.019 4.488 4.470 -0.001 0.000 0.275 179 S C 1.381 176.063 174.600 0.136 0.000 1.032 179 S CA 0.111 58.385 58.200 0.123 0.000 1.421 179 S CB -0.447 62.818 63.200 0.108 0.000 1.176 179 S HN 0.044 nan 8.310 nan 0.000 0.615 180 T N 2.131 116.730 114.554 0.075 0.000 2.788 180 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 180 T C 1.819 176.541 174.700 0.037 0.000 1.044 180 T CA 1.706 63.832 62.100 0.043 0.000 1.139 180 T CB -0.230 68.654 68.868 0.026 0.000 0.867 180 T HN 0.206 nan 8.240 nan 0.000 0.454 181 Q N 0.356 120.191 119.800 0.058 0.000 2.050 181 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 181 Q C 1.953 177.998 176.000 0.074 0.000 0.980 181 Q CA 1.571 57.407 55.803 0.056 0.000 0.840 181 Q CB -0.590 28.185 28.738 0.061 0.000 0.898 181 Q HN 0.734 nan 8.270 nan 0.000 0.424 182 Y N -0.337 119.963 120.300 -0.000 0.000 2.242 182 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 182 Y C 1.170 177.070 175.900 -0.000 0.000 1.137 182 Y CA 0.230 58.330 58.100 -0.000 0.000 1.181 182 Y CB -0.681 37.779 38.460 -0.000 0.000 0.989 182 Y HN 0.233 nan 8.280 nan 0.000 0.527 183 c N 0.000 118.447 118.600 -0.255 0.000 0.000 183 c HA 0.000 4.569 4.570 -0.001 0.000 0.000 183 c CA 0.000 56.129 56.329 -0.333 0.000 0.000 183 c CB 0.000 42.446 42.510 -0.107 0.000 0.000 183 c HN 0.000 nan 8.230 nan 0.000 0.000