============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 17 1.040 -11.730 -4.394 3.957 -99.200 -91.000 TRP6 17 1.020 -9.954 -5.721 3.046 -99.200 -91.000 TRP 28 1.040 14.519 -0.989 5.588 -99.200 -91.000 TRP6 28 1.020 12.929 0.348 6.782 -99.200 -91.000 HIS 32 0.900 8.556 -13.147 12.405 -99.200 -91.000 PHE 50 1.000 5.398 -0.756 1.493 -99.200 -91.000 TRP 53 1.040 0.854 -9.400 5.307 -99.200 -91.000 TRP6 53 1.020 2.143 -10.165 7.178 -99.200 -91.000 TYR 67 0.840 5.424 0.482 -8.055 -99.200 -91.000 TYR 77 0.840 4.870 -2.782 13.197 -99.200 -91.000 PHE 81 1.000 -4.372 4.045 12.941 -99.200 -91.000 HIS 104 0.900 9.123 26.685 -6.722 -99.200 -91.000 HIS 105 0.900 12.357 27.497 -2.137 -99.200 -91.000 HIS 106 0.900 5.143 20.481 -0.620 -99.200 -91.000 HIS 107 0.900 7.287 27.030 4.595 -99.200 -91.000 HIS 108 0.900 3.243 30.206 -1.516 -99.200 -91.000 HIS 109 0.900 1.163 24.733 2.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbnA16 MET 1 HA 0.00 -0.04 0.18 -0.75 4.52 3.90 2kbnA16 MET 1 HB2 0.00 -0.08 0.06 -0.04 2.15 2.09 2kbnA16 MET 1 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.91 2kbnA16 MET 1 HG2 0.00 0.00 0.02 -0.04 2.63 2.62 2kbnA16 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 2kbnA16 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2kbnA16 GLU 2 H 0.00 0.09 0.07 -0.55 8.60 8.22 2kbnA16 GLU 2 HA 0.01 0.00 0.38 -0.75 4.29 3.92 2kbnA16 GLU 2 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2kbnA16 GLU 2 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 2kbnA16 GLU 2 HG2 0.00 -0.04 0.06 -0.04 2.34 2.33 2kbnA16 GLU 2 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2kbnA16 PRO 3 HA 0.02 0.08 0.40 -0.51 4.44 4.42 2kbnA16 PRO 3 HB2 0.02 -0.01 -0.12 -0.04 2.28 2.13 2kbnA16 PRO 3 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 2kbnA16 PRO 3 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 2kbnA16 PRO 3 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2kbnA16 PRO 3 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2kbnA16 PRO 3 HD3 0.01 0.17 0.18 -0.04 3.65 3.96 2kbnA16 GLN 4 H 0.02 0.10 0.12 -0.55 8.47 8.17 2kbnA16 GLN 4 HA 0.02 0.13 0.50 -0.75 4.36 4.25 2kbnA16 GLN 4 HB2 0.04 0.03 0.12 -0.04 2.15 2.29 2kbnA16 GLN 4 HB3 0.03 0.07 0.13 -0.04 2.02 2.20 2kbnA16 GLN 4 HG2 0.03 0.02 0.17 -0.04 2.40 2.58 2kbnA16 GLN 4 HG3 0.05 -0.14 0.22 -0.04 2.39 2.48 2kbnA16 GLN 4 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 2kbnA16 GLN 4 HE22 0.06 0.03 0.01 -0.04 7.69 7.74 2kbnA16 LEU 5 H 0.01 0.34 0.26 -0.55 8.37 8.43 2kbnA16 LEU 5 HA 0.02 0.05 0.49 -0.75 4.35 4.15 2kbnA16 LEU 5 HB2 0.01 -0.01 0.07 -0.04 1.64 1.66 2kbnA16 LEU 5 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.52 2kbnA16 LEU 5 HG 0.01 0.28 -0.01 -0.04 1.64 1.87 2kbnA16 LEU 5 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2kbnA16 LEU 5 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.64 2kbnA16 THR 6 H 0.01 0.42 0.26 -0.55 8.28 8.42 2kbnA16 THR 6 HA 0.00 0.09 0.87 -0.75 4.39 4.60 2kbnA16 THR 6 HB 0.01 0.09 0.04 -0.04 4.32 4.42 2kbnA16 THR 6 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.98 2kbnA16 LYS 7 H -0.01 0.15 0.10 -0.55 8.42 8.11 2kbnA16 LYS 7 HA -0.01 0.13 0.62 -0.75 4.32 4.31 2kbnA16 LYS 7 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 2kbnA16 LYS 7 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.75 2kbnA16 LYS 7 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 2kbnA16 LYS 7 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.40 2kbnA16 LYS 7 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.68 2kbnA16 LYS 7 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2kbnA16 LYS 7 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 2kbnA16 LYS 7 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2kbnA16 ILE 8 H -0.01 0.13 0.12 -0.55 8.25 7.94 2kbnA16 ILE 8 HA -0.01 0.13 0.32 -0.75 4.18 3.86 2kbnA16 ILE 8 HB -0.01 -0.04 -0.10 -0.04 1.89 1.69 2kbnA16 ILE 8 HG12 0.00 0.03 -0.10 -0.04 1.49 1.38 2kbnA16 ILE 8 HG13 -0.01 -0.04 -0.01 -0.04 1.21 1.11 2kbnA16 ILE 8 HG23 0.01 0.03 -0.26 -0.04 0.93 0.67 2kbnA16 ILE 8 HD13 -0.01 -0.01 -0.30 -0.04 0.88 0.52 2kbnA16 VAL 9 H -0.02 0.03 -0.12 -0.55 8.24 7.58 2kbnA16 VAL 9 HA -0.03 0.16 0.41 -0.75 4.13 3.92 2kbnA16 VAL 9 HB -0.01 0.11 0.14 -0.04 2.12 2.32 2kbnA16 VAL 9 HG13 -0.02 -0.04 -0.10 -0.04 0.97 0.78 2kbnA16 VAL 9 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 2kbnA16 ASP 10 H -0.03 0.01 -0.71 -0.55 8.40 7.12 2kbnA16 ASP 10 HA -0.04 0.08 0.40 -0.75 4.63 4.32 2kbnA16 ASP 10 HB2 -0.03 0.15 0.04 -0.04 2.71 2.84 2kbnA16 ASP 10 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 2kbnA16 ILE 11 H -0.08 0.34 -0.72 -0.55 8.25 7.24 2kbnA16 ILE 11 HA -0.15 0.01 0.66 -0.75 4.18 3.95 2kbnA16 ILE 11 HB -0.11 0.20 0.16 -0.04 1.89 2.10 2kbnA16 ILE 11 HG12 -0.06 -0.02 -0.15 -0.04 1.49 1.22 2kbnA16 ILE 11 HG13 -0.05 0.14 -0.15 -0.04 1.21 1.11 2kbnA16 ILE 11 HG23 -0.24 -0.03 -0.18 -0.04 0.93 0.45 2kbnA16 ILE 11 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 2kbnA16 VAL 12 H -0.26 0.10 0.15 -0.55 8.24 7.68 2kbnA16 VAL 12 HA -0.65 0.12 0.52 -0.75 4.13 3.37 2kbnA16 VAL 12 HB -0.13 -0.05 0.14 -0.04 2.12 2.03 2kbnA16 VAL 12 HG13 -0.12 0.02 -0.27 -0.04 0.97 0.55 2kbnA16 VAL 12 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.66 2kbnA16 GLU 13 H -0.35 0.05 0.11 -0.55 8.60 7.86 2kbnA16 GLU 13 HA 0.02 0.12 0.81 -0.75 4.29 4.48 2kbnA16 GLU 13 HB2 0.01 0.11 0.02 -0.04 2.09 2.18 2kbnA16 GLU 13 HB3 -0.03 0.02 -0.08 -0.04 1.99 1.86 2kbnA16 GLU 13 HG2 -0.09 -0.17 0.07 -0.04 2.34 2.10 2kbnA16 GLU 13 HG3 -0.04 0.06 -0.07 -0.04 2.34 2.24 2kbnA16 ASN 14 H 0.20 0.10 0.09 -0.55 8.53 8.38 2kbnA16 ASN 14 HA 0.29 0.08 0.41 -0.75 4.76 4.78 2kbnA16 ASN 14 HB2 0.19 0.00 0.04 -0.04 2.88 3.07 2kbnA16 ASN 14 HB3 0.09 0.01 0.03 -0.04 2.79 2.87 2kbnA16 ASN 14 HD21 0.00 -0.09 0.01 -0.04 7.03 6.91 2kbnA16 ASN 14 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 2kbnA16 GLY 15 H 0.03 0.37 0.20 -0.55 8.43 8.48 2kbnA16 GLY 15 HA2 -0.12 -0.06 0.44 -0.51 4.01 3.77 2kbnA16 GLY 15 HA3 -0.02 0.04 0.46 -0.51 4.01 3.99 2kbnA16 GLN 16 H -0.28 0.02 0.17 -0.55 8.47 7.84 2kbnA16 GLN 16 HA -0.01 0.07 0.54 -0.75 4.36 4.20 2kbnA16 GLN 16 HB2 -0.03 0.23 -0.24 -0.04 2.15 2.08 2kbnA16 GLN 16 HB3 -0.06 -0.09 -0.05 -0.04 2.02 1.78 2kbnA16 GLN 16 HG2 0.01 -0.00 -0.40 -0.04 2.40 1.97 2kbnA16 GLN 16 HG3 0.03 -0.00 0.03 -0.04 2.39 2.41 2kbnA16 GLN 16 HE21 -0.03 -0.06 -0.17 -0.04 6.97 6.68 2kbnA16 GLN 16 HE22 -0.04 0.06 -0.10 -0.04 7.69 7.56 2kbnA16 TRP 17 H 0.20 0.17 0.14 -0.55 7.97 7.93 2kbnA16 TRP 17 HA 0.03 0.39 0.91 -0.75 4.62 5.19 2kbnA16 TRP 17 HB2 0.02 -0.01 0.16 -0.04 3.23 3.35 2kbnA16 TRP 17 HB3 0.02 -0.00 -0.00 -0.04 3.23 3.20 2kbnA16 TRP 17 HD1 0.02 0.02 -0.02 -0.04 7.22 7.19 2kbnA16 TRP 17 HE1 0.02 0.01 -0.06 -0.04 10.20 10.12 2kbnA16 TRP 17 HE3 0.03 -0.00 -0.36 -0.04 7.59 7.21 2kbnA16 TRP 17 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.34 2kbnA16 TRP 17 HZ3 0.04 0.24 -0.23 -0.04 7.13 7.14 2kbnA16 TRP 17 HH2 0.02 -0.05 -0.05 -0.04 7.19 7.08 2kbnA16 ALA 18 H 0.21 0.47 0.33 -0.55 8.40 8.86 2kbnA16 ALA 18 HA 0.13 0.05 0.46 -0.75 4.34 4.22 2kbnA16 ALA 18 HB3 0.06 0.06 -0.14 -0.04 1.41 1.34 2kbnA16 ASN 19 H 0.06 0.48 0.28 -0.55 8.53 8.80 2kbnA16 ASN 19 HA 0.07 0.06 0.87 -0.75 4.76 5.01 2kbnA16 ASN 19 HB2 0.03 0.12 -0.05 -0.04 2.88 2.94 2kbnA16 ASN 19 HB3 0.04 0.10 0.07 -0.04 2.79 2.96 2kbnA16 ASN 19 HD21 0.04 -0.01 0.00 -0.04 7.03 7.02 2kbnA16 ASN 19 HD22 0.03 0.00 -0.14 -0.04 7.74 7.59 2kbnA16 LEU 20 H 0.03 0.66 0.31 -0.55 8.37 8.82 2kbnA16 LEU 20 HA 0.01 0.17 0.89 -0.75 4.35 4.67 2kbnA16 LEU 20 HB2 0.01 0.07 -0.24 -0.04 1.64 1.44 2kbnA16 LEU 20 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.51 2kbnA16 LEU 20 HG -0.03 -0.03 -0.41 -0.04 1.64 1.14 2kbnA16 LEU 20 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.92 2kbnA16 LEU 20 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 2kbnA16 LYS 21 H -0.01 0.24 0.19 -0.55 8.42 8.29 2kbnA16 LYS 21 HA -0.01 0.22 1.12 -0.75 4.32 4.89 2kbnA16 LYS 21 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.77 2kbnA16 LYS 21 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 2kbnA16 LYS 21 HG2 -0.03 0.03 -0.08 -0.04 1.46 1.34 2kbnA16 LYS 21 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 2kbnA16 LYS 21 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 2kbnA16 LYS 21 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 2kbnA16 LYS 21 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 2kbnA16 LYS 21 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2kbnA16 ALA 22 H -0.03 0.51 0.36 -0.55 8.40 8.69 2kbnA16 ALA 22 HA -0.05 0.08 0.61 -0.75 4.34 4.23 2kbnA16 ALA 22 HB3 -0.08 0.05 -0.09 -0.04 1.41 1.24 2kbnA16 LYS 23 H -0.06 0.52 0.27 -0.55 8.42 8.59 2kbnA16 LYS 23 HA -0.03 0.17 0.99 -0.75 4.32 4.69 2kbnA16 LYS 23 HB2 -0.06 -0.03 -0.04 -0.04 1.87 1.71 2kbnA16 LYS 23 HB3 -0.05 -0.03 0.02 -0.04 1.79 1.69 2kbnA16 LYS 23 HG2 -0.04 0.05 -0.30 -0.04 1.46 1.13 2kbnA16 LYS 23 HG3 -0.06 0.02 -0.25 -0.04 1.46 1.13 2kbnA16 LYS 23 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.59 2kbnA16 LYS 23 HD3 -0.05 -0.04 -0.09 -0.04 1.68 1.46 2kbnA16 LYS 23 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 2kbnA16 LYS 23 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 2kbnA16 VAL 24 H 0.03 0.48 0.23 -0.55 8.24 8.42 2kbnA16 VAL 24 HA -0.08 0.09 0.68 -0.75 4.13 4.06 2kbnA16 VAL 24 HB 0.08 0.03 0.28 -0.04 2.12 2.46 2kbnA16 VAL 24 HG13 -0.01 -0.00 -0.32 -0.04 0.97 0.59 2kbnA16 VAL 24 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.82 2kbnA16 ILE 25 H -0.07 0.30 0.38 -0.55 8.25 8.32 2kbnA16 ILE 25 HA -0.05 0.11 0.73 -0.75 4.18 4.22 2kbnA16 ILE 25 HB -0.07 0.05 0.16 -0.04 1.89 1.98 2kbnA16 ILE 25 HG12 -0.06 -0.10 0.15 -0.04 1.49 1.44 2kbnA16 ILE 25 HG13 -0.05 0.01 0.04 -0.04 1.21 1.17 2kbnA16 ILE 25 HG23 -0.05 0.01 -0.04 -0.04 0.93 0.81 2kbnA16 ILE 25 HD13 -0.05 0.00 -0.20 -0.04 0.88 0.59 2kbnA16 GLN 26 H -0.13 0.28 0.26 -0.55 8.47 8.34 2kbnA16 GLN 26 HA -0.19 0.14 0.72 -0.75 4.36 4.27 2kbnA16 GLN 26 HB2 -0.17 0.07 -0.15 -0.04 2.15 1.86 2kbnA16 GLN 26 HB3 -0.37 -0.06 0.05 -0.04 2.02 1.59 2kbnA16 GLN 26 HG2 -0.96 -0.00 -0.21 -0.04 2.40 1.18 2kbnA16 GLN 26 HG3 -0.28 0.03 0.11 -0.04 2.39 2.20 2kbnA16 GLN 26 HE21 0.34 -0.01 -0.03 -0.04 6.97 7.23 2kbnA16 GLN 26 HE22 0.22 0.04 -0.04 -0.04 7.69 7.87 2kbnA16 LEU 27 H -0.31 0.26 0.16 -0.55 8.37 7.93 2kbnA16 LEU 27 HA -0.41 0.09 0.84 -0.75 4.35 4.12 2kbnA16 LEU 27 HB2 -0.09 0.05 -0.12 -0.04 1.64 1.43 2kbnA16 LEU 27 HB3 -0.04 -0.00 -0.19 -0.04 1.64 1.36 2kbnA16 LEU 27 HG -0.12 0.00 0.07 -0.04 1.64 1.55 2kbnA16 LEU 27 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 2kbnA16 LEU 27 HD23 -0.07 -0.02 -0.28 -0.04 0.89 0.48 2kbnA16 TRP 28 H -0.15 0.50 0.28 -0.55 7.97 8.06 2kbnA16 TRP 28 HA -0.04 0.11 0.94 -0.75 4.62 4.87 2kbnA16 TRP 28 HB2 -0.10 0.13 0.19 -0.04 3.23 3.40 2kbnA16 TRP 28 HB3 -0.06 0.11 0.06 -0.04 3.23 3.29 2kbnA16 TRP 28 HD1 -0.02 0.03 0.05 -0.04 7.22 7.23 2kbnA16 TRP 28 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.10 2kbnA16 TRP 28 HE3 -0.10 0.09 -0.13 -0.04 7.59 7.40 2kbnA16 TRP 28 HZ2 -0.00 0.00 -0.06 -0.04 7.44 7.34 2kbnA16 TRP 28 HZ3 -0.04 -0.01 -0.12 -0.04 7.13 6.91 2kbnA16 TRP 28 HH2 0.00 -0.00 -0.07 -0.04 7.19 7.08 2kbnA16 GLU 29 H 0.17 0.12 0.19 -0.55 8.60 8.53 2kbnA16 GLU 29 HA 0.01 0.02 0.69 -0.75 4.29 4.26 2kbnA16 GLU 29 HB2 0.03 -0.03 0.12 -0.04 2.09 2.18 2kbnA16 GLU 29 HB3 0.04 -0.00 0.19 -0.04 1.99 2.18 2kbnA16 GLU 29 HG2 0.00 0.04 -0.19 -0.04 2.34 2.15 2kbnA16 GLU 29 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 2kbnA16 ASN 30 H -0.02 0.31 0.40 -0.55 8.53 8.67 2kbnA16 ASN 30 HA -0.06 0.15 0.16 -0.75 4.76 4.26 2kbnA16 ASN 30 HB2 -0.02 0.02 -0.01 -0.04 2.88 2.83 2kbnA16 ASN 30 HB3 -0.02 0.11 -0.17 -0.04 2.79 2.68 2kbnA16 ASN 30 HD21 -0.03 0.26 0.13 -0.04 7.03 7.36 2kbnA16 ASN 30 HD22 -0.02 -0.20 -0.10 -0.04 7.74 7.38 2kbnA16 THR 31 H -0.03 0.00 0.02 -0.55 8.28 7.72 2kbnA16 THR 31 HA -0.04 0.15 0.42 -0.75 4.39 4.17 2kbnA16 THR 31 HB -0.07 -0.17 -0.20 -0.04 4.32 3.84 2kbnA16 THR 31 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.99 2kbnA16 HIS 32 H 0.04 -0.02 0.07 -0.55 8.41 7.95 2kbnA16 HIS 32 HA -0.01 0.28 0.90 -0.75 4.63 5.05 2kbnA16 HIS 32 HB2 -0.00 0.08 -0.01 -0.04 3.26 3.30 2kbnA16 HIS 32 HB3 0.01 -0.29 0.22 -0.04 3.20 3.11 2kbnA16 HIS 32 HD2 0.09 -0.24 0.05 -0.04 6.97 6.83 2kbnA16 HIS 32 HE1 0.02 0.03 -0.01 -0.04 7.75 7.75 2kbnA16 GLU 33 H 0.17 -0.12 0.16 -0.55 8.60 8.26 2kbnA16 GLU 33 HA -0.07 0.20 0.54 -0.75 4.29 4.21 2kbnA16 GLU 33 HB2 -0.42 0.14 -0.28 -0.04 2.09 1.50 2kbnA16 GLU 33 HB3 -0.04 -0.11 0.04 -0.04 1.99 1.85 2kbnA16 GLU 33 HG2 -0.07 0.06 0.10 -0.04 2.34 2.39 2kbnA16 GLU 33 HG3 -0.08 0.01 -0.01 -0.04 2.34 2.22 2kbnA16 SER 34 H 0.27 0.12 0.17 -0.55 8.46 8.47 2kbnA16 SER 34 HA 0.14 0.21 0.53 -0.75 4.49 4.62 2kbnA16 SER 34 HB2 0.38 -0.04 0.10 -0.04 3.95 4.35 2kbnA16 SER 34 HB3 0.34 -0.00 0.10 -0.04 3.93 4.34 2kbnA16 ILE 35 H 0.10 -0.22 -0.35 -0.55 8.25 7.23 2kbnA16 ILE 35 HA -0.30 0.18 0.76 -0.75 4.18 4.08 2kbnA16 ILE 35 HB -0.12 -0.24 0.06 -0.04 1.89 1.55 2kbnA16 ILE 35 HG12 -1.40 0.10 -0.11 -0.04 1.49 0.03 2kbnA16 ILE 35 HG13 -0.02 -0.13 -0.10 -0.04 1.21 0.91 2kbnA16 ILE 35 HG23 -0.42 0.04 -0.30 -0.04 0.93 0.21 2kbnA16 ILE 35 HD13 -0.19 0.01 -0.07 -0.04 0.88 0.58 2kbnA16 SER 36 H -0.15 0.39 0.29 -0.55 8.46 8.45 2kbnA16 SER 36 HA -0.04 0.11 0.47 -0.75 4.49 4.28 2kbnA16 SER 36 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.90 2kbnA16 SER 36 HB3 -0.08 -0.04 0.07 -0.04 3.93 3.85 2kbnA16 GLN 37 H -0.20 0.23 0.17 -0.55 8.47 8.12 2kbnA16 GLN 37 HA -0.10 0.17 0.82 -0.75 4.36 4.49 2kbnA16 GLN 37 HB2 -0.11 -0.08 -0.02 -0.04 2.15 1.91 2kbnA16 GLN 37 HB3 -0.11 0.05 -0.00 -0.04 2.02 1.91 2kbnA16 GLN 37 HG2 -0.04 0.03 0.15 -0.04 2.40 2.50 2kbnA16 GLN 37 HG3 -0.05 -0.05 -0.56 -0.04 2.39 1.68 2kbnA16 GLN 37 HE21 -0.02 0.02 -0.10 -0.04 6.97 6.83 2kbnA16 GLN 37 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 2kbnA16 VAL 38 H -0.12 0.59 0.25 -0.55 8.24 8.41 2kbnA16 VAL 38 HA -0.65 0.18 0.92 -0.75 4.13 3.83 2kbnA16 VAL 38 HB -0.34 -0.08 -0.11 -0.04 2.12 1.56 2kbnA16 VAL 38 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.77 2kbnA16 VAL 38 HG23 -0.19 0.05 -0.04 -0.04 0.95 0.73 2kbnA16 GLY 39 H -0.84 0.48 0.32 -0.55 8.43 7.84 2kbnA16 GLY 39 HA2 -0.33 0.07 0.47 -0.51 4.01 3.70 2kbnA16 GLY 39 HA3 -0.33 0.10 0.56 -0.51 4.01 3.83 2kbnA16 LEU 40 H -0.14 0.46 0.33 -0.55 8.37 8.48 2kbnA16 LEU 40 HA 0.23 0.20 1.04 -0.75 4.35 5.06 2kbnA16 LEU 40 HB2 0.04 0.04 -0.05 -0.04 1.64 1.63 2kbnA16 LEU 40 HB3 0.07 0.01 -0.12 -0.04 1.64 1.56 2kbnA16 LEU 40 HG -0.12 -0.07 0.17 -0.04 1.64 1.57 2kbnA16 LEU 40 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 2kbnA16 LEU 40 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.49 2kbnA16 LEU 41 H 0.05 0.70 0.36 -0.55 8.37 8.94 2kbnA16 LEU 41 HA -0.10 0.09 1.12 -0.75 4.35 4.71 2kbnA16 LEU 41 HB2 -0.14 -0.01 0.10 -0.04 1.64 1.55 2kbnA16 LEU 41 HB3 -0.17 0.02 -0.02 -0.04 1.64 1.43 2kbnA16 LEU 41 HG -0.53 -0.07 -0.28 -0.04 1.64 0.72 2kbnA16 LEU 41 HD13 -0.75 -0.00 -0.20 -0.04 0.93 -0.05 2kbnA16 LEU 41 HD23 -0.54 0.03 -0.28 -0.04 0.89 0.06 2kbnA16 GLY 42 H -0.06 0.30 0.33 -0.55 8.43 8.45 2kbnA16 GLY 42 HA2 -0.03 0.14 0.71 -0.51 4.01 4.32 2kbnA16 GLY 42 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.81 2kbnA16 ASP 43 H -0.04 0.30 0.29 -0.55 8.40 8.40 2kbnA16 ASP 43 HA -0.05 0.02 0.52 -0.75 4.63 4.37 2kbnA16 ASP 43 HB2 -0.04 0.21 -0.07 -0.04 2.71 2.77 2kbnA16 ASP 43 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 2kbnA16 GLU 44 H -0.05 0.20 0.19 -0.55 8.60 8.40 2kbnA16 GLU 44 HA -0.09 0.14 0.46 -0.75 4.29 4.04 2kbnA16 GLU 44 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.10 2kbnA16 GLU 44 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 2kbnA16 GLU 44 HG2 -0.12 0.02 0.09 -0.04 2.34 2.29 2kbnA16 GLU 44 HG3 -0.07 -0.02 0.16 -0.04 2.34 2.37 2kbnA16 THR 45 H -0.03 -0.04 -0.50 -0.55 8.28 7.16 2kbnA16 THR 45 HA -0.01 0.20 0.67 -0.75 4.39 4.49 2kbnA16 THR 45 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 2kbnA16 THR 45 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 2kbnA16 GLY 46 H -0.02 0.43 -0.18 -0.55 8.43 8.11 2kbnA16 GLY 46 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 2kbnA16 GLY 46 HA3 0.00 0.15 0.78 -0.51 4.01 4.43 2kbnA16 ILE 47 H 0.02 0.22 0.17 -0.55 8.25 8.11 2kbnA16 ILE 47 HA 0.00 0.28 1.02 -0.75 4.18 4.73 2kbnA16 ILE 47 HB 0.03 -0.00 0.11 -0.04 1.89 1.98 2kbnA16 ILE 47 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 2kbnA16 ILE 47 HG13 -0.00 -0.08 -0.36 -0.04 1.21 0.73 2kbnA16 ILE 47 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 2kbnA16 ILE 47 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 2kbnA16 ILE 48 H 0.02 0.48 0.30 -0.55 8.25 8.50 2kbnA16 ILE 48 HA 0.08 0.20 0.93 -0.75 4.18 4.63 2kbnA16 ILE 48 HB 0.04 -0.00 -0.13 -0.04 1.89 1.76 2kbnA16 ILE 48 HG12 0.10 0.14 -0.05 -0.04 1.49 1.64 2kbnA16 ILE 48 HG13 0.11 0.16 0.20 -0.04 1.21 1.63 2kbnA16 ILE 48 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 2kbnA16 ILE 48 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.73 2kbnA16 LYS 49 H 0.12 0.27 0.27 -0.55 8.42 8.53 2kbnA16 LYS 49 HA 0.19 0.18 0.96 -0.75 4.32 4.89 2kbnA16 LYS 49 HB2 0.13 0.03 0.10 -0.04 1.87 2.08 2kbnA16 LYS 49 HB3 0.06 0.02 0.03 -0.04 1.79 1.86 2kbnA16 LYS 49 HG2 0.15 0.05 -0.04 -0.04 1.46 1.58 2kbnA16 LYS 49 HG3 0.13 -0.05 -0.09 -0.04 1.46 1.41 2kbnA16 LYS 49 HD2 0.17 0.00 -0.06 -0.04 1.69 1.76 2kbnA16 LYS 49 HD3 0.18 0.02 -0.05 -0.04 1.68 1.79 2kbnA16 LYS 49 HE2 0.10 -0.03 -0.10 -0.04 2.99 2.92 2kbnA16 LYS 49 HE3 0.19 0.01 -0.08 -0.04 2.99 3.07 2kbnA16 PHE 50 H 0.13 0.56 0.37 -0.55 8.34 8.85 2kbnA16 PHE 50 HA -0.04 0.16 0.87 -0.75 4.62 4.86 2kbnA16 PHE 50 HB2 -0.05 0.07 0.05 -0.04 3.15 3.18 2kbnA16 PHE 50 HB3 -0.03 0.00 -0.23 -0.04 3.06 2.77 2kbnA16 PHE 50 HD2 -0.07 0.03 -0.19 -0.04 7.28 7.01 2kbnA16 PHE 50 HE2 -0.13 0.01 -0.32 -0.04 7.38 6.90 2kbnA16 PHE 50 HZ -0.13 0.02 -0.21 -0.04 7.32 6.95 2kbnA16 THR 51 H -0.04 0.51 0.30 -0.55 8.28 8.50 2kbnA16 THR 51 HA -0.57 0.18 1.02 -0.75 4.39 4.28 2kbnA16 THR 51 HB -0.34 -0.03 0.05 -0.04 4.32 3.95 2kbnA16 THR 51 HG23 -1.14 -0.00 -0.16 -0.04 1.22 -0.11 2kbnA16 ILE 52 H -0.49 0.63 0.33 -0.55 8.25 8.17 2kbnA16 ILE 52 HA -0.13 0.13 0.93 -0.75 4.18 4.35 2kbnA16 ILE 52 HB -0.18 -0.10 0.26 -0.04 1.89 1.83 2kbnA16 ILE 52 HG12 0.07 0.03 -0.09 -0.04 1.49 1.47 2kbnA16 ILE 52 HG13 -0.05 -0.05 -0.21 -0.04 1.21 0.86 2kbnA16 ILE 52 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 2kbnA16 ILE 52 HD13 0.05 0.01 -0.11 -0.04 0.88 0.78 2kbnA16 TRP 53 H 0.07 0.56 0.34 -0.55 7.97 8.39 2kbnA16 TRP 53 HA -0.00 0.12 0.90 -0.75 4.62 4.88 2kbnA16 TRP 53 HB2 0.02 0.07 0.29 -0.04 3.23 3.57 2kbnA16 TRP 53 HB3 0.01 -0.01 0.07 -0.04 3.23 3.26 2kbnA16 TRP 53 HD1 0.01 0.16 -0.08 -0.04 7.22 7.27 2kbnA16 TRP 53 HE1 -0.03 -0.02 -0.06 -0.04 10.20 10.05 2kbnA16 TRP 53 HE3 0.00 0.14 -0.07 -0.04 7.59 7.62 2kbnA16 TRP 53 HZ2 -0.06 0.01 -0.09 -0.04 7.44 7.26 2kbnA16 TRP 53 HZ3 0.01 -0.11 -0.17 -0.04 7.13 6.82 2kbnA16 TRP 53 HH2 -0.05 -0.00 -0.08 -0.04 7.19 7.02 2kbnA16 LYS 54 H 0.22 0.38 0.21 -0.55 8.42 8.68 2kbnA16 LYS 54 HA 0.09 0.06 0.58 -0.75 4.32 4.29 2kbnA16 LYS 54 HB2 0.06 0.07 0.16 -0.04 1.87 2.12 2kbnA16 LYS 54 HB3 0.05 -0.01 0.07 -0.04 1.79 1.86 2kbnA16 LYS 54 HG2 0.12 0.15 0.14 -0.04 1.46 1.84 2kbnA16 LYS 54 HG3 0.12 -0.01 0.08 -0.04 1.46 1.60 2kbnA16 LYS 54 HD2 0.07 0.02 0.02 -0.04 1.69 1.76 2kbnA16 LYS 54 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 2kbnA16 LYS 54 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2kbnA16 LYS 54 HE3 0.03 -0.05 -0.23 -0.04 2.99 2.70 2kbnA16 ASN 55 H 0.17 0.37 -0.48 -0.55 8.53 8.04 2kbnA16 ASN 55 HA 0.07 0.15 0.49 -0.75 4.76 4.71 2kbnA16 ASN 55 HB2 0.10 -0.12 0.10 -0.04 2.88 2.92 2kbnA16 ASN 55 HB3 0.05 0.05 0.16 -0.04 2.79 3.00 2kbnA16 ASN 55 HD21 0.02 -0.10 0.08 -0.04 7.03 6.99 2kbnA16 ASN 55 HD22 -0.15 0.03 0.02 -0.04 7.74 7.59 2kbnA16 ALA 56 H 0.07 -0.06 -0.64 -0.55 8.40 7.23 2kbnA16 ALA 56 HA 0.04 0.17 0.58 -0.75 4.34 4.38 2kbnA16 ALA 56 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 2kbnA16 GLU 57 H 0.04 0.11 -0.05 -0.55 8.60 8.16 2kbnA16 GLU 57 HA 0.03 0.04 0.36 -0.75 4.29 3.97 2kbnA16 GLU 57 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 2kbnA16 GLU 57 HB3 0.02 0.21 0.18 -0.04 1.99 2.35 2kbnA16 GLU 57 HG2 0.02 -0.08 -0.54 -0.04 2.34 1.71 2kbnA16 GLU 57 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 2kbnA16 LEU 58 H 0.03 0.05 0.08 -0.55 8.37 7.98 2kbnA16 LEU 58 HA 0.02 0.19 0.68 -0.75 4.35 4.48 2kbnA16 LEU 58 HB2 0.02 -0.03 -0.05 -0.04 1.64 1.54 2kbnA16 LEU 58 HB3 0.02 0.07 0.03 -0.04 1.64 1.71 2kbnA16 LEU 58 HG 0.05 -0.15 0.02 -0.04 1.64 1.53 2kbnA16 LEU 58 HD13 0.07 0.00 -0.16 -0.04 0.93 0.80 2kbnA16 LEU 58 HD23 0.05 0.00 -0.20 -0.04 0.89 0.70 2kbnA16 PRO 59 HA -0.00 0.04 0.39 -0.51 4.44 4.35 2kbnA16 PRO 59 HB2 -0.01 0.11 -0.06 -0.04 2.28 2.28 2kbnA16 PRO 59 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 2kbnA16 PRO 59 HG2 -0.02 0.00 -0.02 -0.04 2.03 1.95 2kbnA16 PRO 59 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 2kbnA16 PRO 59 HD2 0.00 0.05 0.20 -0.04 3.68 3.88 2kbnA16 PRO 59 HD3 0.01 0.20 0.22 -0.04 3.65 4.05 2kbnA16 LEU 60 H -0.02 0.08 0.10 -0.55 8.37 7.99 2kbnA16 LEU 60 HA -0.04 0.04 0.42 -0.75 4.35 4.01 2kbnA16 LEU 60 HB2 -0.02 -0.01 0.00 -0.04 1.64 1.57 2kbnA16 LEU 60 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.59 2kbnA16 LEU 60 HG -0.01 -0.03 0.06 -0.04 1.64 1.62 2kbnA16 LEU 60 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 2kbnA16 LEU 60 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 2kbnA16 LEU 61 H -0.08 0.08 0.07 -0.55 8.37 7.90 2kbnA16 LEU 61 HA -0.35 0.10 0.55 -0.75 4.35 3.90 2kbnA16 LEU 61 HB2 -0.09 -0.06 0.01 -0.04 1.64 1.46 2kbnA16 LEU 61 HB3 -0.27 0.06 -0.14 -0.04 1.64 1.24 2kbnA16 LEU 61 HG -0.77 0.03 -0.12 -0.04 1.64 0.74 2kbnA16 LEU 61 HD13 -0.13 0.01 -0.19 -0.04 0.93 0.59 2kbnA16 LEU 61 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.50 2kbnA16 GLU 62 H 0.04 0.14 0.08 -0.55 8.60 8.31 2kbnA16 GLU 62 HA 0.03 0.10 0.64 -0.75 4.29 4.30 2kbnA16 GLU 62 HB2 0.09 0.02 -0.01 -0.04 2.09 2.14 2kbnA16 GLU 62 HB3 0.18 -0.02 -0.02 -0.04 1.99 2.09 2kbnA16 GLU 62 HG2 0.04 0.00 -0.06 -0.04 2.34 2.28 2kbnA16 GLU 62 HG3 0.04 0.19 -0.06 -0.04 2.34 2.47 2kbnA16 GLN 63 H 0.02 0.12 0.11 -0.55 8.47 8.17 2kbnA16 GLN 63 HA 0.02 0.07 0.52 -0.75 4.36 4.22 2kbnA16 GLN 63 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 2kbnA16 GLN 63 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.03 2kbnA16 GLN 63 HG2 -0.02 0.01 -0.08 -0.04 2.40 2.28 2kbnA16 GLN 63 HG3 -0.03 0.03 -0.12 -0.04 2.39 2.22 2kbnA16 GLN 63 HE21 -0.04 0.02 0.10 -0.04 6.97 7.01 2kbnA16 GLN 63 HE22 -0.03 -0.07 0.07 -0.04 7.69 7.62 2kbnA16 GLY 64 H 0.00 0.46 0.29 -0.55 8.43 8.64 2kbnA16 GLY 64 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 2kbnA16 GLY 64 HA3 -0.01 0.10 0.58 -0.51 4.01 4.16 2kbnA16 GLU 65 H 0.03 0.17 0.02 -0.55 8.60 8.27 2kbnA16 GLU 65 HA -0.13 0.13 0.81 -0.75 4.29 4.35 2kbnA16 GLU 65 HB2 0.06 0.07 -0.09 -0.04 2.09 2.10 2kbnA16 GLU 65 HB3 -0.40 0.05 -0.01 -0.04 1.99 1.59 2kbnA16 GLU 65 HG2 -0.07 0.05 -0.06 -0.04 2.34 2.21 2kbnA16 GLU 65 HG3 -0.01 0.05 -0.71 -0.04 2.34 1.64 2kbnA16 SER 66 H -0.27 0.21 0.16 -0.55 8.46 8.01 2kbnA16 SER 66 HA -0.14 0.09 0.89 -0.75 4.49 4.57 2kbnA16 SER 66 HB2 -0.12 0.05 0.03 -0.04 3.95 3.87 2kbnA16 SER 66 HB3 -0.11 -0.16 0.10 -0.04 3.93 3.72 2kbnA16 TYR 67 H -0.02 0.54 0.42 -0.55 8.29 8.69 2kbnA16 TYR 67 HA -0.04 0.21 0.95 -0.75 4.56 4.93 2kbnA16 TYR 67 HB2 -0.10 -0.03 -0.01 -0.04 3.06 2.89 2kbnA16 TYR 67 HB3 -0.05 -0.01 -0.04 -0.04 2.98 2.84 2kbnA16 TYR 67 HD2 -0.06 -0.01 -0.18 -0.04 7.15 6.86 2kbnA16 TYR 67 HE2 -0.03 0.12 -0.04 -0.04 6.85 6.85 2kbnA16 LEU 68 H 0.11 0.56 0.32 -0.55 8.37 8.81 2kbnA16 LEU 68 HA 0.02 0.12 1.01 -0.75 4.35 4.74 2kbnA16 LEU 68 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.57 2kbnA16 LEU 68 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 2kbnA16 LEU 68 HG 0.03 -0.01 -0.42 -0.04 1.64 1.21 2kbnA16 LEU 68 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2kbnA16 LEU 68 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2kbnA16 LEU 69 H 0.02 0.70 0.40 -0.55 8.37 8.95 2kbnA16 LEU 69 HA 0.04 0.29 0.98 -0.75 4.35 4.90 2kbnA16 LEU 69 HB2 0.02 -0.01 0.22 -0.04 1.64 1.83 2kbnA16 LEU 69 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 2kbnA16 LEU 69 HG -0.02 0.01 -0.12 -0.04 1.64 1.47 2kbnA16 LEU 69 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 2kbnA16 LEU 69 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.67 2kbnA16 ARG 70 H 0.06 0.49 0.34 -0.55 8.46 8.80 2kbnA16 ARG 70 HA 0.07 0.06 0.91 -0.75 4.34 4.63 2kbnA16 ARG 70 HB2 0.05 0.03 0.06 -0.04 1.90 2.00 2kbnA16 ARG 70 HB3 0.05 -0.00 0.02 -0.04 1.80 1.83 2kbnA16 ARG 70 HG2 0.04 0.02 -0.19 -0.04 1.67 1.50 2kbnA16 ARG 70 HG3 0.04 -0.00 -0.56 -0.04 1.67 1.11 2kbnA16 ARG 70 HD2 0.03 0.00 -0.07 -0.04 3.22 3.14 2kbnA16 ARG 70 HD3 0.03 -0.01 -0.13 -0.04 3.22 3.07 2kbnA16 SER 71 H 0.12 0.12 0.03 -0.55 8.46 8.18 2kbnA16 SER 71 HA 0.26 0.01 0.30 -0.75 4.49 4.31 2kbnA16 SER 71 HB2 0.12 0.17 0.14 -0.04 3.95 4.34 2kbnA16 SER 71 HB3 0.06 -0.02 0.08 -0.04 3.93 4.01 2kbnA16 VAL 72 H 0.23 0.38 0.08 -0.55 8.24 8.37 2kbnA16 VAL 72 HA 0.21 0.16 0.89 -0.75 4.13 4.64 2kbnA16 VAL 72 HB 0.04 -0.03 -0.07 -0.04 2.12 2.03 2kbnA16 VAL 72 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.79 2kbnA16 VAL 72 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.86 2kbnA16 VAL 73 H -0.17 0.30 0.26 -0.55 8.24 8.07 2kbnA16 VAL 73 HA -0.85 0.33 0.94 -0.75 4.13 3.79 2kbnA16 VAL 73 HB -2.22 0.02 -0.05 -0.04 2.12 -0.17 2kbnA16 VAL 73 HG13 -0.22 0.01 0.06 -0.04 0.97 0.78 2kbnA16 VAL 73 HG23 -0.67 -0.00 -0.11 -0.04 0.95 0.13 2kbnA16 VAL 74 H -0.30 0.29 0.27 -0.55 8.24 7.96 2kbnA16 VAL 74 HA -0.01 0.21 0.88 -0.75 4.13 4.46 2kbnA16 VAL 74 HB -0.01 -0.08 0.19 -0.04 2.12 2.18 2kbnA16 VAL 74 HG13 0.15 0.03 -0.10 -0.04 0.97 1.01 2kbnA16 VAL 74 HG23 -0.05 0.07 -0.05 -0.04 0.95 0.88 2kbnA16 GLY 75 H 0.04 0.48 0.37 -0.55 8.43 8.77 2kbnA16 GLY 75 HA2 0.00 0.10 0.76 -0.51 4.01 4.36 2kbnA16 GLY 75 HA3 0.04 -0.00 0.27 -0.51 4.01 3.81 2kbnA16 GLU 76 H 0.01 0.14 0.13 -0.55 8.60 8.33 2kbnA16 GLU 76 HA -0.18 0.34 0.91 -0.75 4.29 4.61 2kbnA16 GLU 76 HB2 -0.12 -0.00 -0.03 -0.04 2.09 1.90 2kbnA16 GLU 76 HB3 -0.06 -0.05 0.13 -0.04 1.99 1.97 2kbnA16 GLU 76 HG2 -0.17 -0.02 -0.08 -0.04 2.34 2.03 2kbnA16 GLU 76 HG3 -0.18 -0.13 -0.29 -0.04 2.34 1.69 2kbnA16 TYR 77 H -0.03 0.66 0.03 -0.55 8.29 8.40 2kbnA16 TYR 77 HA -0.04 0.09 0.79 -0.75 4.56 4.64 2kbnA16 TYR 77 HB2 0.01 0.01 -0.27 -0.04 3.06 2.76 2kbnA16 TYR 77 HB3 -0.01 0.03 -0.14 -0.04 2.98 2.81 2kbnA16 TYR 77 HD2 -0.00 0.02 -0.12 -0.04 7.15 7.01 2kbnA16 TYR 77 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 2kbnA16 ASN 78 H -0.52 0.19 0.08 -0.55 8.53 7.73 2kbnA16 ASN 78 HA -0.35 0.06 0.31 -0.75 4.76 4.02 2kbnA16 ASN 78 HB2 -0.94 -0.03 -0.12 -0.04 2.88 1.75 2kbnA16 ASN 78 HB3 -0.27 0.16 0.08 -0.04 2.79 2.72 2kbnA16 ASN 78 HD21 -0.27 -0.03 0.03 -0.04 7.03 6.72 2kbnA16 ASN 78 HD22 -0.13 0.02 0.01 -0.04 7.74 7.60 2kbnA16 ASP 79 H -0.19 0.04 -0.26 -0.55 8.40 7.45 2kbnA16 ASP 79 HA -0.17 -0.01 0.22 -0.75 4.63 3.92 2kbnA16 ASP 79 HB2 -0.10 -0.09 -0.20 -0.04 2.71 2.28 2kbnA16 ASP 79 HB3 -0.09 0.23 0.05 -0.04 2.70 2.85 2kbnA16 ARG 80 H -0.16 0.19 -1.33 -0.55 8.46 6.61 2kbnA16 ARG 80 HA -0.06 0.15 0.71 -0.75 4.34 4.38 2kbnA16 ARG 80 HB2 0.03 0.16 0.06 -0.04 1.90 2.10 2kbnA16 ARG 80 HB3 0.08 -0.08 0.14 -0.04 1.80 1.90 2kbnA16 ARG 80 HG2 0.04 -0.02 0.02 -0.04 1.67 1.66 2kbnA16 ARG 80 HG3 -0.03 0.20 -0.04 -0.04 1.67 1.76 2kbnA16 ARG 80 HD2 0.03 -0.03 0.01 -0.04 3.22 3.20 2kbnA16 ARG 80 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 2kbnA16 PHE 81 H 0.20 0.17 0.16 -0.55 8.34 8.32 2kbnA16 PHE 81 HA 0.04 0.22 0.92 -0.75 4.62 5.05 2kbnA16 PHE 81 HB2 0.03 0.01 0.07 -0.04 3.15 3.22 2kbnA16 PHE 81 HB3 0.02 0.01 -0.08 -0.04 3.06 2.96 2kbnA16 PHE 81 HD2 0.01 0.01 -0.15 -0.04 7.28 7.11 2kbnA16 PHE 81 HE2 0.00 -0.03 -0.32 -0.04 7.38 6.99 2kbnA16 PHE 81 HZ 0.00 0.01 -0.24 -0.04 7.32 7.05 2kbnA16 GLN 82 H 0.16 0.53 0.25 -0.55 8.47 8.86 2kbnA16 GLN 82 HA 0.13 0.20 0.78 -0.75 4.36 4.71 2kbnA16 GLN 82 HB2 0.08 0.05 -0.14 -0.04 2.15 2.09 2kbnA16 GLN 82 HB3 0.11 -0.01 -0.26 -0.04 2.02 1.83 2kbnA16 GLN 82 HG2 0.12 0.00 -0.30 -0.04 2.40 2.17 2kbnA16 GLN 82 HG3 0.09 -0.09 -0.33 -0.04 2.39 2.01 2kbnA16 GLN 82 HE21 0.09 -0.04 -0.28 -0.04 6.97 6.70 2kbnA16 GLN 82 HE22 -0.11 -0.01 -0.21 -0.04 7.69 7.31 2kbnA16 VAL 83 H 0.11 0.46 0.30 -0.55 8.24 8.56 2kbnA16 VAL 83 HA 0.04 0.20 0.89 -0.75 4.13 4.50 2kbnA16 VAL 83 HB 0.06 -0.00 -0.14 -0.04 2.12 2.00 2kbnA16 VAL 83 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 2kbnA16 VAL 83 HG23 0.10 -0.01 0.03 -0.04 0.95 1.02 2kbnA16 GLN 84 H 0.04 0.66 0.34 -0.55 8.47 8.96 2kbnA16 GLN 84 HA 0.16 0.16 0.99 -0.75 4.36 4.92 2kbnA16 GLN 84 HB2 0.13 0.03 0.20 -0.04 2.15 2.46 2kbnA16 GLN 84 HB3 0.54 0.01 0.01 -0.04 2.02 2.54 2kbnA16 GLN 84 HG2 0.34 0.01 -0.09 -0.04 2.40 2.62 2kbnA16 GLN 84 HG3 0.14 -0.04 -0.19 -0.04 2.39 2.25 2kbnA16 GLN 84 HE21 0.16 -0.00 -0.15 -0.04 6.97 6.94 2kbnA16 GLN 84 HE22 0.12 0.01 -0.05 -0.04 7.69 7.72 2kbnA16 VAL 85 H 0.14 0.55 0.36 -0.55 8.24 8.74 2kbnA16 VAL 85 HA 0.16 0.10 0.79 -0.75 4.13 4.42 2kbnA16 VAL 85 HB 0.10 -0.10 0.19 -0.04 2.12 2.27 2kbnA16 VAL 85 HG13 0.09 0.04 -0.11 -0.04 0.97 0.96 2kbnA16 VAL 85 HG23 0.13 0.02 -0.12 -0.04 0.95 0.94 2kbnA16 ASN 86 H 0.18 0.20 0.27 -0.55 8.53 8.64 2kbnA16 ASN 86 HA 0.22 0.18 0.85 -0.75 4.76 5.26 2kbnA16 ASN 86 HB2 0.18 0.02 0.10 -0.04 2.88 3.13 2kbnA16 ASN 86 HB3 0.12 -0.11 0.22 -0.04 2.79 2.97 2kbnA16 ASN 86 HD21 0.15 0.03 -0.05 -0.04 7.03 7.11 2kbnA16 ASN 86 HD22 0.03 0.00 -0.13 -0.04 7.74 7.60 2kbnA16 LYS 87 H 0.10 0.12 0.16 -0.55 8.42 8.25 2kbnA16 LYS 87 HA 0.07 0.09 0.38 -0.75 4.32 4.11 2kbnA16 LYS 87 HB2 0.04 0.08 0.02 -0.04 1.87 1.97 2kbnA16 LYS 87 HB3 0.06 -0.03 0.00 -0.04 1.79 1.79 2kbnA16 LYS 87 HG2 0.06 -0.14 0.14 -0.04 1.46 1.48 2kbnA16 LYS 87 HG3 0.05 0.08 -0.08 -0.04 1.46 1.47 2kbnA16 LYS 87 HD2 0.03 0.04 -0.01 -0.04 1.69 1.70 2kbnA16 LYS 87 HD3 0.03 0.07 0.02 -0.04 1.68 1.77 2kbnA16 LYS 87 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2kbnA16 LYS 87 HE3 0.01 0.03 0.02 -0.04 2.99 3.02 2kbnA16 ASN 88 H 0.10 -0.08 -0.19 -0.55 8.53 7.81 2kbnA16 ASN 88 HA 0.03 0.06 0.42 -0.75 4.76 4.52 2kbnA16 ASN 88 HB2 0.05 -0.05 0.09 -0.04 2.88 2.93 2kbnA16 ASN 88 HB3 0.16 -0.05 0.08 -0.04 2.79 2.94 2kbnA16 ASN 88 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 2kbnA16 ASN 88 HD22 -0.31 -0.04 -0.03 -0.04 7.74 7.31 2kbnA16 SER 89 H 0.14 -0.17 -0.27 -0.55 8.46 7.62 2kbnA16 SER 89 HA 0.13 0.26 0.62 -0.75 4.49 4.75 2kbnA16 SER 89 HB2 0.12 -0.04 0.14 -0.04 3.95 4.13 2kbnA16 SER 89 HB3 0.12 0.01 0.09 -0.04 3.93 4.11 2kbnA16 SER 90 H 0.08 0.33 0.33 -0.55 8.46 8.65 2kbnA16 SER 90 HA 0.05 0.17 0.87 -0.75 4.49 4.83 2kbnA16 SER 90 HB2 0.04 -0.01 0.04 -0.04 3.95 3.98 2kbnA16 SER 90 HB3 0.04 0.11 -0.07 -0.04 3.93 3.97 2kbnA16 ILE 91 H 0.04 0.22 0.18 -0.55 8.25 8.13 2kbnA16 ILE 91 HA 0.05 0.31 0.99 -0.75 4.18 4.77 2kbnA16 ILE 91 HB 0.01 0.00 0.07 -0.04 1.89 1.93 2kbnA16 ILE 91 HG12 -0.00 0.01 -0.15 -0.04 1.49 1.31 2kbnA16 ILE 91 HG13 0.03 -0.06 -0.48 -0.04 1.21 0.65 2kbnA16 ILE 91 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2kbnA16 ILE 91 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2kbnA16 GLU 92 H 0.09 0.41 0.28 -0.55 8.60 8.82 2kbnA16 GLU 92 HA 0.07 0.14 0.91 -0.75 4.29 4.66 2kbnA16 GLU 92 HB2 0.04 0.03 -0.11 -0.04 2.09 2.00 2kbnA16 GLU 92 HB3 0.04 -0.04 0.07 -0.04 1.99 2.01 2kbnA16 GLU 92 HG2 0.02 0.14 -0.24 -0.04 2.34 2.22 2kbnA16 GLU 92 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 2kbnA16 LYS 93 H 0.08 0.16 0.15 -0.55 8.42 8.24 2kbnA16 LYS 93 HA -0.06 0.13 0.69 -0.75 4.32 4.33 2kbnA16 LYS 93 HB2 0.15 -0.00 0.07 -0.04 1.87 2.04 2kbnA16 LYS 93 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 2kbnA16 LYS 93 HG2 -0.11 0.04 -0.37 -0.04 1.46 0.98 2kbnA16 LYS 93 HG3 -0.28 0.05 0.05 -0.04 1.46 1.24 2kbnA16 LYS 93 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 2kbnA16 LYS 93 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.54 2kbnA16 LYS 93 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2kbnA16 LYS 93 HE3 -0.07 0.03 -0.09 -0.04 2.99 2.82 2kbnA16 LEU 94 H -0.26 0.47 0.27 -0.55 8.37 8.31 2kbnA16 LEU 94 HA -0.06 0.10 0.77 -0.75 4.35 4.41 2kbnA16 LEU 94 HB2 -0.14 0.06 0.04 -0.04 1.64 1.55 2kbnA16 LEU 94 HB3 -0.07 -0.05 0.04 -0.04 1.64 1.52 2kbnA16 LEU 94 HG -0.08 0.03 -0.17 -0.04 1.64 1.38 2kbnA16 LEU 94 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 2kbnA16 LEU 94 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.64 2kbnA16 SER 95 H -0.05 0.18 0.14 -0.55 8.46 8.19 2kbnA16 SER 95 HA -0.06 0.12 0.47 -0.75 4.49 4.27 2kbnA16 SER 95 HB2 -0.03 0.01 0.12 -0.04 3.95 4.02 2kbnA16 SER 95 HB3 -0.03 0.02 0.08 -0.04 3.93 3.96 2kbnA16 GLU 96 H -0.06 -0.04 -0.45 -0.55 8.60 7.51 2kbnA16 GLU 96 HA -0.04 0.23 0.88 -0.75 4.29 4.60 2kbnA16 GLU 96 HB2 -0.03 -0.04 -0.04 -0.04 2.09 1.94 2kbnA16 GLU 96 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.90 2kbnA16 GLU 96 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.18 2kbnA16 GLU 96 HG3 -0.03 0.21 -0.11 -0.04 2.34 2.36 2kbnA16 PRO 97 HA -0.08 0.01 0.45 -0.51 4.44 4.31 2kbnA16 PRO 97 HB2 -0.05 0.01 -0.09 -0.04 2.28 2.11 2kbnA16 PRO 97 HB3 -0.06 0.09 0.06 -0.04 2.02 2.07 2kbnA16 PRO 97 HG2 -0.03 -0.02 0.02 -0.04 2.03 1.95 2kbnA16 PRO 97 HG3 -0.04 0.07 0.05 -0.04 2.03 2.08 2kbnA16 PRO 97 HD2 -0.04 0.06 0.22 -0.04 3.68 3.88 2kbnA16 PRO 97 HD3 -0.05 0.29 0.16 -0.04 3.65 4.02 2kbnA16 ILE 98 H -0.07 0.12 0.08 -0.55 8.25 7.84 2kbnA16 ILE 98 HA -0.04 0.16 0.82 -0.75 4.18 4.36 2kbnA16 ILE 98 HB -0.06 -0.06 0.03 -0.04 1.89 1.76 2kbnA16 ILE 98 HG12 -0.04 0.05 -0.11 -0.04 1.49 1.34 2kbnA16 ILE 98 HG13 -0.06 0.04 -0.25 -0.04 1.21 0.89 2kbnA16 ILE 98 HG23 -0.05 -0.00 -0.14 -0.04 0.93 0.70 2kbnA16 ILE 98 HD13 -0.05 -0.00 -0.15 -0.04 0.88 0.64 2kbnA16 GLU 99 H -0.04 0.20 0.11 -0.55 8.60 8.33 2kbnA16 GLU 99 HA -0.05 0.09 0.63 -0.75 4.29 4.21 2kbnA16 GLU 99 HB2 -0.03 0.08 0.12 -0.04 2.09 2.22 2kbnA16 GLU 99 HB3 -0.04 -0.23 0.05 -0.04 1.99 1.73 2kbnA16 GLU 99 HG2 -0.03 0.02 -0.05 -0.04 2.34 2.25 2kbnA16 GLU 99 HG3 -0.02 0.07 -0.09 -0.04 2.34 2.26 2kbnA16 VAL 100 H -0.08 0.14 0.16 -0.55 8.24 7.91 2kbnA16 VAL 100 HA -0.15 0.17 0.70 -0.75 4.13 4.09 2kbnA16 VAL 100 HB -0.11 0.05 0.03 -0.04 2.12 2.06 2kbnA16 VAL 100 HG13 -0.07 -0.00 -0.24 -0.04 0.97 0.62 2kbnA16 VAL 100 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.77 2kbnA16 GLY 101 H -0.11 -0.20 0.02 -0.55 8.43 7.59 2kbnA16 GLY 101 HA2 -0.15 0.01 0.21 -0.51 4.01 3.58 2kbnA16 GLY 101 HA3 -0.18 0.25 0.75 -0.51 4.01 4.32 2kbnA16 LEU 102 H -0.06 -0.08 0.15 -0.55 8.37 7.84 2kbnA16 LEU 102 HA -0.04 0.22 0.61 -0.75 4.35 4.39 2kbnA16 LEU 102 HB2 -0.03 -0.09 0.09 -0.04 1.64 1.57 2kbnA16 LEU 102 HB3 -0.02 0.08 0.08 -0.04 1.64 1.74 2kbnA16 LEU 102 HG -0.03 0.11 0.01 -0.04 1.64 1.69 2kbnA16 LEU 102 HD13 -0.05 -0.04 -0.10 -0.04 0.93 0.70 2kbnA16 LEU 102 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 2kbnA16 GLU 103 H -0.03 -0.15 -0.31 -0.55 8.60 7.56 2kbnA16 GLU 103 HA 0.03 0.10 0.34 -0.75 4.29 4.01 2kbnA16 GLU 103 HB2 -0.09 -0.06 0.06 -0.04 2.09 1.96 2kbnA16 GLU 103 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 2kbnA16 GLU 103 HG2 -0.01 -0.17 -0.18 -0.04 2.34 1.94 2kbnA16 GLU 103 HG3 -0.15 -0.07 -0.61 -0.04 2.34 1.46 2kbnA16 HIS 104 H 0.24 0.10 0.10 -0.55 8.41 8.31 2kbnA16 HIS 104 HA -0.13 0.11 0.38 -0.75 4.63 4.24 2kbnA16 HIS 104 HB2 0.08 0.03 0.03 -0.04 3.26 3.36 2kbnA16 HIS 104 HB3 0.01 0.01 0.13 -0.04 3.20 3.32 2kbnA16 HIS 104 HD2 0.23 0.01 -0.07 -0.04 6.97 7.10 2kbnA16 HIS 104 HE1 0.05 0.03 0.03 -0.04 7.75 7.82 2kbnA16 HIS 105 H -1.07 0.07 -0.26 -0.55 8.41 6.61 2kbnA16 HIS 105 HA -0.02 0.14 0.57 -0.75 4.63 4.57 2kbnA16 HIS 105 HB2 0.03 -0.02 -0.00 -0.04 3.26 3.23 2kbnA16 HIS 105 HB3 0.07 -0.12 0.02 -0.04 3.20 3.12 2kbnA16 HIS 105 HD2 0.05 -0.09 0.10 -0.04 6.97 6.98 2kbnA16 HIS 105 HE1 0.06 -0.04 0.00 -0.04 7.75 7.73 2kbnA16 HIS 106 H 0.12 0.26 0.06 -0.55 8.41 8.30 2kbnA16 HIS 106 HA -0.01 0.18 0.61 -0.75 4.63 4.65 2kbnA16 HIS 106 HB2 -0.04 -0.12 0.04 -0.04 3.26 3.10 2kbnA16 HIS 106 HB3 0.00 0.04 0.05 -0.04 3.20 3.26 2kbnA16 HIS 106 HD2 -0.05 -0.01 -0.07 -0.04 6.97 6.80 2kbnA16 HIS 106 HE1 -0.07 -0.02 0.00 -0.04 7.75 7.62 2kbnA16 HIS 107 H 0.23 -0.04 -0.18 -0.55 8.41 7.88 2kbnA16 HIS 107 HA 0.03 0.09 0.36 -0.75 4.63 4.36 2kbnA16 HIS 107 HB2 0.10 0.00 0.08 -0.04 3.26 3.40 2kbnA16 HIS 107 HB3 0.10 -0.05 0.02 -0.04 3.20 3.23 2kbnA16 HIS 107 HD2 0.05 -0.02 -0.18 -0.04 6.97 6.77 2kbnA16 HIS 107 HE1 0.04 0.01 -0.00 -0.04 7.75 7.75 2kbnA16 HIS 108 H 0.22 0.02 -0.33 -0.55 8.41 7.77 2kbnA16 HIS 108 HA -0.08 0.01 0.50 -0.75 4.63 4.31 2kbnA16 HIS 108 HB2 0.07 -0.04 0.02 -0.04 3.26 3.28 2kbnA16 HIS 108 HB3 0.06 0.06 0.03 -0.04 3.20 3.31 2kbnA16 HIS 108 HD2 0.00 0.00 -0.01 -0.04 6.97 6.92 2kbnA16 HIS 108 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 2kbnA16 HIS 109 H -0.71 0.08 0.08 -0.55 8.41 7.32 2kbnA16 HIS 109 HA -0.11 0.09 0.28 -0.75 4.63 4.13 2kbnA16 HIS 109 HB2 -0.15 -0.05 0.05 -0.04 3.26 3.07 2kbnA16 HIS 109 HB3 -0.28 0.24 -0.32 -0.04 3.20 2.80 2kbnA16 HIS 109 HD2 -0.11 -0.03 0.02 -0.04 6.97 6.79 2kbnA16 HIS 109 HE1 -0.26 -0.02 0.04 -0.04 7.75 7.47