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 1dlh_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.246 177.300 -0.090 0.000 1.155 306 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 306 P CB 0.000 31.631 31.700 -0.116 0.000 0.726 307 K N 0.006 120.350 120.400 -0.093 0.000 2.259 307 K HA 0.575 4.895 4.320 -0.000 0.000 0.249 307 K C -1.006 175.526 176.600 -0.112 0.000 0.942 307 K CA -0.565 55.686 56.287 -0.060 0.000 0.816 307 K CB 1.272 33.770 32.500 -0.003 0.000 1.155 307 K HN 0.296 nan 8.250 nan 0.000 0.428 308 Y N 0.734 121.034 120.300 -0.000 0.000 2.359 308 Y HA 0.158 4.708 4.550 -0.000 0.000 0.334 308 Y C 0.047 175.947 175.900 -0.000 0.000 1.058 308 Y CA -0.328 57.772 58.100 -0.000 0.000 1.244 308 Y CB 0.927 39.387 38.460 -0.000 0.000 1.187 308 Y HN 0.180 nan 8.280 nan 0.000 0.510 309 V N 6.205 126.197 119.914 0.129 0.000 2.364 309 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 309 V C 0.014 176.165 176.094 0.095 0.000 1.036 309 V CA -0.941 61.408 62.300 0.082 0.000 0.880 309 V CB 0.693 32.538 31.823 0.037 0.000 0.991 309 V HN 0.694 nan 8.190 nan 0.000 0.460 310 K N 4.608 125.051 120.400 0.071 0.000 2.098 310 K HA 0.641 4.961 4.320 -0.000 0.000 0.244 310 K C -0.518 176.102 176.600 0.034 0.000 1.014 310 K CA -0.751 55.566 56.287 0.049 0.000 0.917 310 K CB 1.325 33.845 32.500 0.034 0.000 1.072 310 K HN 0.486 nan 8.250 nan 0.000 0.477 311 Q N 1.138 120.953 119.800 0.024 0.000 2.353 311 Q HA 0.269 4.609 4.340 -0.000 0.000 0.268 311 Q C -1.332 174.675 176.000 0.013 0.000 1.045 311 Q CA -0.671 55.143 55.803 0.018 0.000 0.811 311 Q CB 1.574 30.322 28.738 0.017 0.000 1.305 311 Q HN 0.709 nan 8.270 nan 0.000 0.447 312 N N 1.640 120.346 118.700 0.011 0.000 2.530 312 N HA 0.193 4.933 4.740 -0.000 0.000 0.277 312 N C -0.581 174.933 175.510 0.006 0.000 1.168 312 N CA -0.110 52.944 53.050 0.008 0.000 0.979 312 N CB 1.044 39.535 38.487 0.007 0.000 1.141 312 N HN 0.722 nan 8.380 nan 0.000 0.459 313 T N -0.863 113.694 114.554 0.004 0.000 2.771 313 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 313 T C 0.363 175.064 174.700 0.003 0.000 0.954 313 T CA -0.850 61.252 62.100 0.003 0.000 1.045 313 T CB 0.027 68.896 68.868 0.002 0.000 0.917 313 T HN 0.264 nan 8.240 nan 0.000 0.484 314 L N 2.956 124.181 121.223 0.003 0.000 2.397 314 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 314 L C 1.050 177.921 176.870 0.002 0.000 1.148 314 L CA -0.760 54.081 54.840 0.002 0.000 0.825 314 L CB 0.451 42.512 42.059 0.002 0.000 1.117 314 L HN 0.607 nan 8.230 nan 0.000 0.456 315 K N 2.148 122.549 120.400 0.002 0.000 2.270 315 K HA 0.375 4.695 4.320 -0.000 0.000 0.276 315 K C -0.218 176.383 176.600 0.001 0.000 1.023 315 K CA -0.521 55.767 56.287 0.001 0.000 0.955 315 K CB 0.846 33.346 32.500 0.001 0.000 0.975 315 K HN 0.424 nan 8.250 nan 0.000 0.471 316 L N 1.825 123.049 121.223 0.001 0.000 2.468 316 L HA 0.094 4.434 4.340 -0.000 0.000 0.253 316 L C 0.530 177.401 176.870 0.001 0.000 1.237 316 L CA -0.325 54.516 54.840 0.001 0.000 0.823 316 L CB 0.378 42.438 42.059 0.000 0.000 1.124 316 L HN 0.690 nan 8.230 nan 0.000 0.504 317 A N 0.583 123.404 122.820 0.001 0.000 2.388 317 A HA 0.504 4.824 4.320 -0.000 0.000 0.257 317 A C -0.006 177.578 177.584 0.000 0.000 1.095 317 A CA -0.257 51.780 52.037 0.001 0.000 0.791 317 A CB 0.242 19.242 19.000 0.001 0.000 1.029 317 A HN 0.711 nan 8.150 nan 0.000 0.489 318 T N 0.000 114.554 114.554 0.000 0.000 0.000 318 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.000 0.000 0.000 318 T CB 0.000 68.868 68.868 0.000 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000