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 2p4r_1_T DATA FIRST_RESID 209 DATA SEQUENCE PSRPPRPSRP PPPTPR 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 209 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 209 P C 0.000 177.300 177.300 -0.000 0.000 1.155 209 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 209 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 210 S N 2.224 117.924 115.700 -0.000 0.000 2.564 210 S HA 0.615 5.085 4.470 -0.000 0.000 0.278 210 S C 0.197 174.797 174.600 -0.000 0.000 1.333 210 S CA -0.731 57.469 58.200 -0.000 0.000 1.048 210 S CB 0.967 64.167 63.200 -0.000 0.000 0.900 210 S HN 0.307 8.617 8.310 -0.000 0.000 0.505 211 R N 1.849 122.349 120.500 -0.000 0.000 2.668 211 R HA 0.578 4.918 4.340 -0.000 0.000 0.279 211 R C -2.408 173.892 176.300 -0.000 0.000 0.976 211 R CA -2.138 53.962 56.100 -0.000 0.000 0.978 211 R CB -0.159 30.141 30.300 -0.000 0.000 1.133 211 R HN 0.622 8.892 8.270 -0.000 0.000 0.484 212 P HA 0.224 4.644 4.420 -0.000 0.000 0.275 212 P C -2.225 175.075 177.300 -0.000 0.000 1.227 212 P CA -0.931 62.169 63.100 -0.000 0.000 0.781 212 P CB -0.242 31.457 31.700 -0.000 0.000 0.906 213 P HA 0.187 4.607 4.420 -0.000 0.000 0.272 213 P C 0.061 177.361 177.300 -0.000 0.000 1.223 213 P CA -0.405 62.695 63.100 -0.000 0.000 0.784 213 P CB 0.897 32.597 31.700 -0.000 0.000 0.923 214 R N 2.561 123.061 120.500 -0.000 0.000 2.585 214 R HA 0.118 4.458 4.340 -0.000 0.000 0.275 214 R C -1.800 174.500 176.300 -0.000 0.000 1.018 214 R CA -0.952 55.148 56.100 -0.000 0.000 1.072 214 R CB -0.647 29.653 30.300 -0.000 0.000 0.953 214 R HN 0.358 8.628 8.270 -0.000 0.000 0.419 215 P HA -0.048 4.372 4.420 -0.000 0.000 0.264 215 P C 0.050 177.350 177.300 -0.000 0.000 1.183 215 P CA 0.166 63.266 63.100 -0.000 0.000 0.763 215 P CB 0.964 32.664 31.700 -0.000 0.000 0.807 216 S N 2.721 118.421 115.700 -0.000 0.000 2.470 216 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 216 S C 0.834 175.434 174.600 -0.000 0.000 1.006 216 S CA -0.247 57.953 58.200 -0.000 0.000 0.934 216 S CB -0.297 62.903 63.200 -0.000 0.000 0.778 216 S HN 0.565 8.875 8.310 -0.000 0.000 0.517 217 R N 2.560 123.060 120.500 -0.000 0.000 2.641 217 R HA 0.415 4.755 4.340 -0.000 0.000 0.269 217 R C -2.569 173.731 176.300 -0.000 0.000 1.074 217 R CA -1.407 54.693 56.100 -0.000 0.000 1.133 217 R CB -0.812 29.488 30.300 -0.000 0.000 1.029 217 R HN 0.105 8.375 8.270 -0.000 0.000 0.488 218 P HA 0.145 4.565 4.420 -0.000 0.000 0.272 218 P C -2.361 174.939 177.300 -0.000 0.000 1.223 218 P CA -1.219 61.881 63.100 -0.000 0.000 0.784 218 P CB -0.030 31.670 31.700 -0.000 0.000 0.923 219 P HA 0.179 4.599 4.420 -0.000 0.000 0.268 219 P C -2.185 175.115 177.300 -0.000 0.000 1.205 219 P CA -0.976 62.124 63.100 -0.000 0.000 0.771 219 P CB -0.862 30.838 31.700 -0.000 0.000 0.858 220 P HA 0.249 4.669 4.420 -0.000 0.000 0.274 220 P C -2.182 175.118 177.300 -0.000 0.000 1.231 220 P CA -1.206 61.894 63.100 -0.000 0.000 0.790 220 P CB -0.762 30.938 31.700 -0.000 0.000 0.951 221 P HA 0.073 4.493 4.420 -0.000 0.000 0.272 221 P C -0.102 177.198 177.300 -0.000 0.000 1.223 221 P CA -0.062 63.038 63.100 -0.000 0.000 0.784 221 P CB 0.030 31.730 31.700 -0.000 0.000 0.923 222 T N -0.369 114.185 114.554 -0.000 0.000 2.926 222 T HA 0.245 4.595 4.350 -0.000 0.000 0.307 222 T C -1.757 172.943 174.700 -0.000 0.000 1.059 222 T CA -1.175 60.925 62.100 -0.000 0.000 1.122 222 T CB -0.907 67.961 68.868 -0.000 0.000 0.972 222 T HN 0.347 8.587 8.240 -0.000 0.000 0.545 223 P HA 0.360 4.780 4.420 -0.000 0.000 0.268 223 P C 0.175 177.475 177.300 -0.000 0.000 1.204 223 P CA -0.296 62.803 63.100 -0.000 0.000 0.768 223 P CB 0.264 31.964 31.700 -0.000 0.000 0.842 224 R N 0.000 120.500 120.500 -0.000 0.000 2.786 224 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 224 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 224 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 224 R HN 0.000 8.270 8.270 -0.000 0.000 0.535