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_F 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 0.000 177.241 177.300 -0.098 0.000 1.155 306 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 306 P CB 0.000 31.619 31.700 -0.135 0.000 0.726 307 K N 0.357 120.694 120.400 -0.104 0.000 2.221 307 K HA 0.562 4.883 4.320 0.001 0.000 0.258 307 K C -1.165 175.367 176.600 -0.114 0.000 0.944 307 K CA -0.419 55.832 56.287 -0.061 0.000 0.823 307 K CB 0.700 33.192 32.500 -0.013 0.000 1.113 307 K HN 0.327 nan 8.250 nan 0.000 0.431 308 Y N 1.094 121.394 120.300 -0.000 0.000 2.402 308 Y HA 0.147 4.697 4.550 -0.000 0.000 0.333 308 Y C 0.152 176.052 175.900 -0.000 0.000 1.076 308 Y CA -0.228 57.871 58.100 -0.000 0.000 1.299 308 Y CB 0.814 39.274 38.460 -0.000 0.000 1.197 308 Y HN 0.195 nan 8.280 nan 0.000 0.517 309 V N 6.417 126.403 119.914 0.119 0.000 2.368 309 V HA 0.151 4.271 4.120 0.001 0.000 0.266 309 V C 0.099 176.249 176.094 0.092 0.000 1.045 309 V CA -0.896 61.450 62.300 0.077 0.000 0.899 309 V CB 0.443 32.284 31.823 0.031 0.000 1.006 309 V HN 0.684 nan 8.190 nan 0.000 0.470 310 K N 4.708 125.150 120.400 0.072 0.000 2.102 310 K HA 0.584 4.905 4.320 0.001 0.000 0.244 310 K C -0.443 176.178 176.600 0.035 0.000 1.021 310 K CA -0.682 55.636 56.287 0.052 0.000 0.913 310 K CB 1.202 33.725 32.500 0.037 0.000 1.062 310 K HN 0.490 nan 8.250 nan 0.000 0.485 311 Q N 0.911 120.726 119.800 0.026 0.000 2.365 311 Q HA 0.294 4.635 4.340 0.001 0.000 0.269 311 Q C -1.370 174.638 176.000 0.014 0.000 1.061 311 Q CA -0.707 55.108 55.803 0.019 0.000 0.816 311 Q CB 1.669 30.418 28.738 0.018 0.000 1.325 311 Q HN 0.718 nan 8.270 nan 0.000 0.446 312 N N 1.257 119.964 118.700 0.011 0.000 2.508 312 N HA 0.276 5.017 4.740 0.001 0.000 0.285 312 N C -0.709 174.805 175.510 0.006 0.000 1.144 312 N CA -0.275 52.780 53.050 0.008 0.000 0.978 312 N CB 1.258 39.749 38.487 0.008 0.000 1.180 312 N HN 0.722 nan 8.380 nan 0.000 0.484 313 T N -1.061 113.496 114.554 0.005 0.000 2.771 313 T HA 0.429 4.779 4.350 0.001 0.000 0.291 313 T C 0.263 174.965 174.700 0.003 0.000 0.954 313 T CA -0.832 61.270 62.100 0.004 0.000 1.045 313 T CB -0.004 68.865 68.868 0.002 0.000 0.917 313 T HN 0.260 nan 8.240 nan 0.000 0.484 314 L N 3.009 124.234 121.223 0.003 0.000 2.371 314 L HA 0.445 4.785 4.340 0.001 0.000 0.272 314 L C 1.006 177.877 176.870 0.002 0.000 1.124 314 L CA -0.856 53.985 54.840 0.003 0.000 0.816 314 L CB 0.537 42.597 42.059 0.003 0.000 1.129 314 L HN 0.597 nan 8.230 nan 0.000 0.448 315 K N 2.214 122.615 120.400 0.002 0.000 2.237 315 K HA 0.387 4.708 4.320 0.001 0.000 0.270 315 K C -0.187 176.414 176.600 0.001 0.000 1.015 315 K CA -0.545 55.743 56.287 0.001 0.000 0.949 315 K CB 0.885 33.386 32.500 0.001 0.000 0.976 315 K HN 0.435 nan 8.250 nan 0.000 0.472 316 L N 1.727 122.951 121.223 0.001 0.000 2.468 316 L HA 0.076 4.417 4.340 0.001 0.000 0.253 316 L C 0.564 177.434 176.870 0.001 0.000 1.237 316 L CA -0.300 54.541 54.840 0.001 0.000 0.823 316 L CB 0.334 42.393 42.059 0.001 0.000 1.124 316 L HN 0.691 nan 8.230 nan 0.000 0.504 317 A N 0.553 123.374 122.820 0.001 0.000 2.354 317 A HA 0.542 4.862 4.320 0.001 0.000 0.269 317 A C -0.040 177.544 177.584 0.001 0.000 1.109 317 A CA -0.255 51.782 52.037 0.001 0.000 0.800 317 A CB 0.412 19.413 19.000 0.001 0.000 1.045 317 A HN 0.711 nan 8.150 nan 0.000 0.489 318 T N 0.000 114.554 114.554 0.001 0.000 0.000 318 T HA 0.000 4.351 4.350 0.001 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 0.001 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000