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 3kee_1_E DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VL 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 1.189 109.989 108.800 -0.000 0.000 2.588 21 G HA2 0.370 4.330 3.960 -0.000 0.000 0.278 21 G HA3 0.370 4.330 3.960 -0.000 0.000 0.278 21 G C -0.319 174.581 174.900 -0.000 0.000 1.307 21 G CA -0.104 44.996 45.100 -0.000 0.000 1.016 21 G HN 0.006 8.296 8.290 -0.000 0.000 0.503 22 S N -1.769 113.931 115.700 -0.000 0.000 2.578 22 S HA 0.478 4.948 4.470 -0.000 0.000 0.301 22 S C 0.016 174.616 174.600 -0.000 0.000 1.091 22 S CA -0.526 57.674 58.200 -0.000 0.000 1.032 22 S CB 1.873 65.073 63.200 -0.000 0.000 1.064 22 S HN 0.447 8.757 8.310 -0.000 0.000 0.508 23 V N 2.669 122.583 119.914 -0.000 0.000 2.637 23 V HA 0.289 4.409 4.120 -0.000 0.000 0.296 23 V C -0.214 175.880 176.094 -0.000 0.000 1.046 23 V CA -0.124 62.176 62.300 -0.000 0.000 1.066 23 V CB 1.022 32.845 31.823 -0.000 0.000 0.968 23 V HN 0.622 8.812 8.190 -0.000 0.000 0.483 24 V N 5.965 125.879 119.914 -0.000 0.000 2.588 24 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 24 V C -0.097 175.997 176.094 -0.000 0.000 1.042 24 V CA -0.602 61.698 62.300 -0.000 0.000 0.877 24 V CB 1.970 33.793 31.823 -0.000 0.000 0.996 24 V HN 0.661 8.851 8.190 -0.000 0.000 0.425 25 I N 5.126 125.696 120.570 -0.000 0.000 2.436 25 I HA 0.116 4.286 4.170 -0.000 0.000 0.289 25 I C 0.913 177.030 176.117 -0.000 0.000 1.083 25 I CA 0.189 61.489 61.300 -0.000 0.000 1.372 25 I CB 1.174 39.174 38.000 -0.000 0.000 1.408 25 I HN 0.622 8.832 8.210 -0.000 0.000 0.516 26 V N 2.824 122.738 119.914 -0.000 0.000 3.276 26 V HA 0.725 4.845 4.120 -0.000 0.000 0.319 26 V C 0.487 176.581 176.094 -0.000 0.000 1.427 26 V CA 0.381 62.681 62.300 -0.000 0.000 1.102 26 V CB -0.248 31.575 31.823 -0.000 0.000 1.020 26 V HN 0.901 9.091 8.190 -0.000 0.000 0.456 27 G N 0.446 109.246 108.800 -0.000 0.000 2.323 27 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 27 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 27 G C -1.490 173.410 174.900 -0.000 0.000 1.278 27 G CA -0.374 44.726 45.100 -0.000 0.000 0.860 27 G HN 0.726 9.016 8.290 -0.000 0.000 0.504 28 R N -0.881 119.619 120.500 -0.000 0.000 2.663 28 R HA 0.591 4.931 4.340 -0.000 0.000 0.267 28 R C -2.288 174.012 176.300 -0.000 0.000 1.038 28 R CA -0.783 55.317 56.100 -0.000 0.000 0.886 28 R CB 1.084 31.384 30.300 -0.000 0.000 1.249 28 R HN 0.535 8.805 8.270 -0.000 0.000 0.463 29 I N 2.388 122.958 120.570 -0.000 0.000 2.328 29 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 29 I C -0.137 175.980 176.117 -0.000 0.000 1.012 29 I CA -0.654 60.646 61.300 -0.000 0.000 1.195 29 I CB 1.910 39.910 38.000 -0.000 0.000 1.350 29 I HN 0.315 8.525 8.210 -0.000 0.000 0.464 30 V N 7.464 127.378 119.914 -0.000 0.000 2.465 30 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 30 V C 0.395 176.489 176.094 -0.000 0.000 1.045 30 V CA -0.477 61.823 62.300 -0.000 0.000 0.938 30 V CB 0.894 32.717 31.823 -0.000 0.000 0.986 30 V HN 0.484 8.674 8.190 -0.000 0.000 0.467 31 L N 0.000 121.223 121.223 -0.000 0.000 2.949 31 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 31 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 31 L HN 0.000 8.230 8.230 -0.000 0.000 0.502