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 2g9h_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 0.000 177.267 177.300 -0.054 0.000 1.155 306 P CA 0.000 63.070 63.100 -0.051 0.000 0.800 306 P CB 0.000 31.658 31.700 -0.070 0.000 0.726 307 K N 1.718 122.079 120.400 -0.064 0.000 2.274 307 K HA 0.478 4.798 4.320 -0.000 0.000 0.262 307 K C -0.829 175.742 176.600 -0.048 0.000 0.961 307 K CA -0.715 55.564 56.287 -0.014 0.000 0.833 307 K CB 1.453 33.957 32.500 0.007 0.000 1.102 307 K HN 0.349 nan 8.250 nan 0.000 0.436 308 Y N 1.095 121.395 120.300 -0.000 0.000 2.497 308 Y HA 0.063 4.613 4.550 -0.000 0.000 0.334 308 Y C 0.423 176.323 175.900 -0.000 0.000 1.199 308 Y CA -0.051 58.049 58.100 -0.000 0.000 1.425 308 Y CB 0.774 39.234 38.460 -0.000 0.000 1.291 308 Y HN 0.186 nan 8.280 nan 0.000 0.562 309 V N 4.873 124.875 119.914 0.146 0.000 2.417 309 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 309 V C -0.623 175.528 176.094 0.095 0.000 1.024 309 V CA -1.111 61.239 62.300 0.085 0.000 0.861 309 V CB 1.487 33.332 31.823 0.037 0.000 0.985 309 V HN 0.678 nan 8.190 nan 0.000 0.436 310 K N 4.249 124.689 120.400 0.066 0.000 2.098 310 K HA 0.600 4.920 4.320 -0.000 0.000 0.258 310 K C -0.335 176.285 176.600 0.033 0.000 0.973 310 K CA -0.727 55.588 56.287 0.048 0.000 0.898 310 K CB 0.889 33.408 32.500 0.033 0.000 1.057 310 K HN 0.316 nan 8.250 nan 0.000 0.447 311 Q N 1.762 121.578 119.800 0.027 0.000 2.288 311 Q HA 0.200 4.539 4.340 -0.000 0.000 0.254 311 Q C -0.671 175.338 176.000 0.014 0.000 0.932 311 Q CA -0.327 55.487 55.803 0.019 0.000 0.902 311 Q CB 0.930 29.678 28.738 0.017 0.000 1.203 311 Q HN 0.594 nan 8.270 nan 0.000 0.415 312 N N 1.531 120.238 118.700 0.012 0.000 2.497 312 N HA 0.047 4.787 4.740 -0.000 0.000 0.268 312 N C -0.282 175.233 175.510 0.007 0.000 1.171 312 N CA 0.155 53.210 53.050 0.009 0.000 0.948 312 N CB 0.623 39.114 38.487 0.008 0.000 1.069 312 N HN 0.450 nan 8.380 nan 0.000 0.460 313 T N -0.058 114.500 114.554 0.006 0.000 2.907 313 T HA 0.435 4.785 4.350 -0.000 0.000 0.298 313 T C 0.558 175.260 174.700 0.004 0.000 1.017 313 T CA -0.631 61.472 62.100 0.004 0.000 1.118 313 T CB 0.506 69.375 68.868 0.003 0.000 0.948 313 T HN 0.214 nan 8.240 nan 0.000 0.531 314 L N 1.948 123.173 121.223 0.003 0.000 2.331 314 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 314 L C 0.649 177.521 176.870 0.002 0.000 1.022 314 L CA -1.323 53.518 54.840 0.003 0.000 0.812 314 L CB 1.354 43.415 42.059 0.003 0.000 1.257 314 L HN 0.617 nan 8.230 nan 0.000 0.435 315 K N 2.059 122.460 120.400 0.002 0.000 2.368 315 K HA 0.250 4.570 4.320 -0.000 0.000 0.282 315 K C -0.579 176.021 176.600 0.001 0.000 1.035 315 K CA -0.764 55.523 56.287 0.002 0.000 0.973 315 K CB 0.653 33.154 32.500 0.002 0.000 0.957 315 K HN 0.181 nan 8.250 nan 0.000 0.474 316 L N 2.251 123.475 121.223 0.001 0.000 2.473 316 L HA 0.049 4.389 4.340 -0.000 0.000 0.268 316 L C 0.547 177.417 176.870 0.001 0.000 1.215 316 L CA 0.371 55.212 54.840 0.001 0.000 0.823 316 L CB 0.135 42.195 42.059 0.001 0.000 1.099 316 L HN 0.785 nan 8.230 nan 0.000 0.483 317 A N 2.225 125.046 122.820 0.001 0.000 2.511 317 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 317 A C 0.378 177.963 177.584 0.001 0.000 1.069 317 A CA 0.052 52.090 52.037 0.001 0.000 0.763 317 A CB -0.258 18.743 19.000 0.001 0.000 1.001 317 A HN 0.773 nan 8.150 nan 0.000 0.498 318 T N 0.000 114.554 114.554 0.001 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 0.001 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