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 3llz_1_B DATA FIRST_RESID 3 DATA SEQUENCE NGKSQSIIVG PWGD 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 G N -0.452 108.348 108.800 -0.001 0.000 3.088 4 G HA2 0.085 4.049 3.960 0.006 0.000 0.212 4 G HA3 0.085 4.049 3.960 0.006 0.000 0.212 4 G C -0.101 174.799 174.900 0.000 0.000 1.173 4 G CA 0.089 45.189 45.100 -0.000 0.000 0.779 4 G HN 0.398 nan 8.290 nan 0.000 0.540 5 K N 1.278 121.678 120.400 -0.000 0.000 2.248 5 K HA 0.331 4.655 4.320 0.006 0.000 0.281 5 K C 0.097 176.697 176.600 0.000 0.000 1.054 5 K CA -0.236 56.051 56.287 0.000 0.000 0.903 5 K CB 1.672 34.172 32.500 -0.000 0.000 1.077 5 K HN 0.057 nan 8.250 nan 0.000 0.474 6 S N 3.152 118.853 115.700 0.001 0.000 2.549 6 S HA -0.019 4.455 4.470 0.006 0.000 0.286 6 S C -0.144 174.457 174.600 0.001 0.000 1.314 6 S CA -0.247 57.954 58.200 0.002 0.000 1.062 6 S CB 0.379 63.580 63.200 0.002 0.000 0.865 6 S HN 0.392 nan 8.310 nan 0.000 0.498 7 Q N 2.340 122.141 119.800 0.001 0.000 2.205 7 Q HA 0.543 4.887 4.340 0.006 0.000 0.249 7 Q C -0.676 175.325 176.000 0.003 0.000 0.948 7 Q CA -0.658 55.145 55.803 0.001 0.000 0.895 7 Q CB 1.756 30.494 28.738 -0.000 0.000 1.249 7 Q HN 0.641 nan 8.270 nan 0.000 0.458 8 S N 0.635 116.337 115.700 0.003 0.000 2.570 8 S HA 0.516 4.990 4.470 0.006 0.000 0.286 8 S C -0.447 174.156 174.600 0.005 0.000 1.099 8 S CA -0.706 57.498 58.200 0.006 0.000 0.913 8 S CB 1.090 64.295 63.200 0.008 0.000 1.085 8 S HN 0.414 nan 8.310 nan 0.000 0.480 9 I N 2.382 122.958 120.570 0.009 0.000 2.416 9 I HA 0.329 4.502 4.170 0.006 0.000 0.288 9 I C -0.729 175.396 176.117 0.014 0.000 1.051 9 I CA 0.132 61.438 61.300 0.010 0.000 1.375 9 I CB 0.329 38.339 38.000 0.016 0.000 1.407 9 I HN 0.392 nan 8.210 nan 0.000 0.516 10 I N 7.271 127.844 120.570 0.005 0.000 2.499 10 I HA 0.334 4.507 4.170 0.006 0.000 0.288 10 I C -0.426 175.681 176.117 -0.017 0.000 1.048 10 I CA -0.889 60.413 61.300 0.004 0.000 1.062 10 I CB 1.957 39.951 38.000 -0.009 0.000 1.238 10 I HN 0.253 nan 8.210 nan 0.000 0.426 11 V N 2.602 122.520 119.914 0.007 0.000 2.667 11 V HA 1.097 5.220 4.120 0.006 0.000 0.308 11 V C 0.307 176.254 176.094 -0.246 0.000 1.048 11 V CA -0.091 62.175 62.300 -0.056 0.000 0.928 11 V CB 0.999 32.893 31.823 0.119 0.000 1.004 11 V HN 1.108 nan 8.190 nan 0.000 0.444 12 G N 3.004 111.399 108.800 -0.675 0.000 2.362 12 G HA2 0.141 4.105 3.960 0.006 0.000 0.517 12 G HA3 0.141 4.105 3.960 0.006 0.000 0.517 12 G C -2.782 171.780 174.900 -0.564 0.000 1.256 12 G CA -0.271 44.196 45.100 -1.056 0.000 1.027 12 G HN 1.100 nan 8.290 nan 0.000 0.491 13 P HA 0.560 nan 4.420 nan 0.000 0.279 13 P C -1.018 176.004 177.300 -0.464 0.000 1.252 13 P CA -0.353 62.542 63.100 -0.342 0.000 0.811 13 P CB 0.885 32.503 31.700 -0.135 0.000 1.035 14 W N -0.660 120.640 121.300 -0.000 0.000 2.587 14 W HA 0.453 5.113 4.660 -0.000 0.000 0.324 14 W C 0.646 177.165 176.519 -0.000 0.000 1.040 14 W CA 0.240 57.585 57.345 -0.000 0.000 1.222 14 W CB 1.981 31.441 29.460 -0.000 0.000 1.381 14 W HN 0.853 nan 8.180 nan 0.000 0.483 15 G N 1.723 110.635 108.800 0.185 0.000 2.227 15 G HA2 -0.212 3.751 3.960 0.006 0.000 0.168 15 G HA3 -0.212 3.751 3.960 0.006 0.000 0.168 15 G C -0.208 174.727 174.900 0.058 0.000 1.006 15 G CA -0.562 44.605 45.100 0.111 0.000 0.684 15 G HN 0.389 nan 8.290 nan 0.000 0.489 16 D N 0.000 120.421 120.400 0.035 0.000 6.856 16 D HA 0.000 4.644 4.640 0.006 0.000 0.175 16 D CA 0.000 54.006 54.000 0.011 0.000 0.868 16 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 16 D HN 0.000 nan 8.370 nan 0.000 0.683