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 3mlv_1_Q DATA FIRST_RESID 304 DATA SEQUENCE RKRIRVXXGP GQTVY 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 304 R HA 0.000 nan 4.340 nan 0.000 0.208 304 R C 0.000 176.303 176.300 0.005 0.000 0.893 304 R CA 0.000 56.105 56.100 0.008 0.000 0.921 304 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 305 K N 1.270 121.667 120.400 -0.004 0.000 2.365 305 K HA 0.182 4.502 4.320 0.000 0.000 0.197 305 K C -0.332 176.305 176.600 0.062 0.000 1.042 305 K CA 0.029 56.299 56.287 -0.030 0.000 0.987 305 K CB 0.158 32.576 32.500 -0.137 0.000 0.779 305 K HN 0.119 nan 8.250 nan 0.000 0.484 306 R N 0.965 121.526 120.500 0.102 0.000 2.640 306 R HA 0.095 4.435 4.340 0.000 0.000 0.270 306 R C -0.140 176.237 176.300 0.129 0.000 1.024 306 R CA 0.399 56.595 56.100 0.160 0.000 1.085 306 R CB 0.327 30.689 30.300 0.102 0.000 0.963 306 R HN 0.105 nan 8.270 nan 0.000 0.426 307 I N 2.143 122.793 120.570 0.133 0.000 2.466 307 I HA 0.300 4.470 4.170 0.000 0.000 0.289 307 I C 0.067 176.200 176.117 0.028 0.000 1.026 307 I CA -0.627 60.720 61.300 0.078 0.000 1.078 307 I CB 1.977 40.036 38.000 0.098 0.000 1.249 307 I HN 0.406 nan 8.210 nan 0.000 0.429 308 R N 5.679 126.191 120.500 0.020 0.000 2.275 308 R HA 0.567 4.907 4.340 0.000 0.000 0.326 308 R C -0.834 175.466 176.300 0.000 0.000 0.973 308 R CA -0.411 55.692 56.100 0.005 0.000 0.854 308 R CB 1.465 31.770 30.300 0.009 0.000 1.156 308 R HN 0.459 nan 8.270 nan 0.000 0.487 313 P HA 0.270 nan 4.420 nan 0.000 0.260 313 P C 1.056 178.352 177.300 -0.007 0.000 1.172 313 P CA 1.968 65.066 63.100 -0.005 0.000 0.760 313 P CB 0.721 32.419 31.700 -0.004 0.000 0.773 314 G N 2.429 111.225 108.800 -0.006 0.000 2.179 314 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 314 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 314 G C -0.076 174.817 174.900 -0.012 0.000 1.010 314 G CA -0.117 44.978 45.100 -0.008 0.000 0.736 314 G HN 0.603 nan 8.290 nan 0.000 0.513 315 Q N 0.290 120.081 119.800 -0.014 0.000 2.401 315 Q HA 0.535 4.875 4.340 0.000 0.000 0.260 315 Q C -0.528 175.457 176.000 -0.025 0.000 1.034 315 Q CA -0.192 55.598 55.803 -0.022 0.000 0.737 315 Q CB 1.710 30.434 28.738 -0.024 0.000 1.227 315 Q HN 0.192 nan 8.270 nan 0.000 0.488 316 T N 1.677 116.213 114.554 -0.030 0.000 2.829 316 T HA 0.551 4.901 4.350 0.000 0.000 0.280 316 T C -0.601 174.057 174.700 -0.070 0.000 0.999 316 T CA -0.505 61.577 62.100 -0.031 0.000 0.983 316 T CB 1.209 70.072 68.868 -0.009 0.000 0.968 316 T HN 0.222 nan 8.240 nan 0.000 0.446 317 V N 4.511 124.363 119.914 -0.104 0.000 2.495 317 V HA 0.626 4.746 4.120 0.000 0.000 0.298 317 V C -0.621 175.376 176.094 -0.161 0.000 1.031 317 V CA -0.843 61.297 62.300 -0.266 0.000 0.871 317 V CB -0.189 31.369 31.823 -0.440 0.000 0.988 317 V HN 1.061 nan 8.190 nan 0.000 0.432 318 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 318 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 318 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 318 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 318 Y HN 0.000 nan 8.280 nan 0.000 0.000