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 1kv6_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQE 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.370 175.328 0.070 0.000 0.993 687 H CA 0.000 56.081 56.048 0.054 0.000 1.023 687 H CB 0.000 29.802 29.762 0.066 0.000 1.292 688 K N 1.587 122.003 120.400 0.027 0.000 2.000 688 K HA -0.022 4.298 4.320 -0.000 0.000 0.218 688 K C 2.229 178.856 176.600 0.044 0.000 1.053 688 K CA 2.190 58.482 56.287 0.008 0.000 0.946 688 K CB -1.330 31.163 32.500 -0.011 0.000 0.723 688 K HN 0.757 nan 8.250 nan 0.000 0.446 689 I N 0.131 120.723 120.570 0.037 0.000 2.076 689 I HA -0.215 3.955 4.170 -0.000 0.000 0.237 689 I C 2.652 178.805 176.117 0.059 0.000 1.059 689 I CA 1.526 62.850 61.300 0.040 0.000 1.317 689 I CB -0.454 37.561 38.000 0.025 0.000 1.037 689 I HN 0.343 nan 8.210 nan 0.000 0.398 690 L N 0.816 122.072 121.223 0.056 0.000 2.010 690 L HA -0.349 3.991 4.340 -0.000 0.000 0.219 690 L C 2.711 179.624 176.870 0.071 0.000 1.077 690 L CA 2.397 57.267 54.840 0.050 0.000 0.773 690 L CB -0.866 41.218 42.059 0.042 0.000 0.892 690 L HN 0.318 nan 8.230 nan 0.000 0.436 691 H N -1.031 118.039 119.070 -0.000 0.000 2.390 691 H HA -0.231 4.325 4.556 -0.000 0.000 0.298 691 H C 2.475 177.803 175.328 -0.000 0.000 1.106 691 H CA 2.098 58.146 56.048 -0.000 0.000 1.297 691 H CB 0.004 29.766 29.762 -0.000 0.000 1.375 691 H HN 0.348 nan 8.280 nan 0.000 0.509 692 R N -0.008 120.626 120.500 0.224 0.000 2.073 692 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 692 R C 2.288 178.625 176.300 0.061 0.000 1.120 692 R CA 1.332 57.522 56.100 0.150 0.000 0.967 692 R CB -0.109 30.248 30.300 0.095 0.000 0.862 692 R HN 0.367 nan 8.270 nan 0.000 0.436 693 L N 0.636 121.883 121.223 0.039 0.000 2.046 693 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 693 L C 2.418 179.284 176.870 -0.006 0.000 1.077 693 L CA 1.252 56.101 54.840 0.015 0.000 0.747 693 L CB -0.360 41.706 42.059 0.013 0.000 0.896 693 L HN 0.262 nan 8.230 nan 0.000 0.432 694 L N -0.956 120.251 121.223 -0.027 0.000 2.027 694 L HA -0.235 4.104 4.340 -0.000 0.000 0.206 694 L C 2.689 179.516 176.870 -0.071 0.000 1.074 694 L CA 1.261 56.066 54.840 -0.060 0.000 0.745 694 L CB -0.420 41.579 42.059 -0.101 0.000 0.898 694 L HN 0.336 nan 8.230 nan 0.000 0.433 695 Q N 0.421 120.168 119.800 -0.089 0.000 2.084 695 Q HA -0.141 4.198 4.340 -0.000 0.000 0.202 695 Q C 1.211 177.202 176.000 -0.015 0.000 0.978 695 Q CA 1.667 57.432 55.803 -0.064 0.000 0.844 695 Q CB 0.119 28.845 28.738 -0.022 0.000 0.898 695 Q HN 0.572 nan 8.270 nan 0.000 0.426 696 E N 0.000 120.201 120.200 0.001 0.000 2.725 696 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 696 E CA 0.000 56.403 56.400 0.005 0.000 0.976 696 E CB 0.000 29.709 29.700 0.015 0.000 0.812 696 E HN 0.000 nan 8.360 nan 0.000 0.440