============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 1 0.900 0.330 10.514 16.999 -99.200 -91.000 HIS 2 0.900 -1.574 4.721 20.158 -99.200 -91.000 PHE 32 1.000 3.035 -2.249 -1.579 -99.200 -91.000 TYR 48 0.840 1.110 1.279 1.328 -99.200 -91.000 TYR 64 0.840 6.236 -11.790 -3.740 -99.200 -91.000 PHE 65 1.000 5.915 -5.285 2.250 -99.200 -91.000 HIS 74 0.900 3.701 4.653 6.254 -99.200 -91.000 HIS 85 0.900 9.349 13.636 2.867 -99.200 -91.000 HIS 86 0.900 14.360 12.240 7.073 -99.200 -91.000 HIS 88 0.900 15.765 6.498 9.006 -99.200 -91.000 HIS 90 0.900 14.024 4.387 15.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knjA15 HIS 1 HA 0.04 0.02 0.19 -0.75 4.63 4.13 2knjA15 HIS 1 HB2 0.04 -0.02 0.06 -0.04 3.26 3.30 2knjA15 HIS 1 HB3 0.03 0.02 0.06 -0.04 3.20 3.27 2knjA15 HIS 1 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 2knjA15 HIS 1 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 2knjA15 HIS 2 H 0.20 0.20 -0.04 -0.55 8.41 8.23 2knjA15 HIS 2 HA 0.05 0.07 0.30 -0.75 4.63 4.30 2knjA15 HIS 2 HB2 0.16 -0.03 -0.20 -0.04 3.26 3.15 2knjA15 HIS 2 HB3 0.14 0.17 0.25 -0.04 3.20 3.71 2knjA15 HIS 2 HD2 0.03 0.01 -0.00 -0.04 6.97 6.96 2knjA15 HIS 2 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2knjA15 GLN 3 H 0.12 0.72 -0.26 -0.55 8.47 8.50 2knjA15 GLN 3 HA -0.01 0.12 0.53 -0.75 4.36 4.24 2knjA15 GLN 3 HB2 0.00 -0.02 0.03 -0.04 2.15 2.11 2knjA15 GLN 3 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 2knjA15 GLN 3 HG2 -0.03 0.19 0.13 -0.04 2.40 2.65 2knjA15 GLN 3 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.32 2knjA15 GLN 3 HE21 -0.16 0.05 0.01 -0.04 6.97 6.84 2knjA15 GLN 3 HE22 -0.29 -0.01 -0.03 -0.04 7.69 7.32 2knjA15 GLU 4 H 0.06 0.16 -0.29 -0.55 8.60 7.99 2knjA15 GLU 4 HA 0.03 0.13 0.70 -0.75 4.29 4.40 2knjA15 GLU 4 HB2 0.04 0.03 0.21 -0.04 2.09 2.33 2knjA15 GLU 4 HB3 0.02 -0.12 0.10 -0.04 1.99 1.96 2knjA15 GLU 4 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2knjA15 GLU 4 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.22 2knjA15 LEU 5 H 0.04 0.38 -0.17 -0.55 8.37 8.08 2knjA15 LEU 5 HA 0.05 0.15 0.54 -0.75 4.35 4.33 2knjA15 LEU 5 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 2knjA15 LEU 5 HB3 0.06 0.07 -0.00 -0.04 1.64 1.73 2knjA15 LEU 5 HG 0.03 -0.06 0.01 -0.04 1.64 1.59 2knjA15 LEU 5 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2knjA15 LEU 5 HD23 0.04 0.03 0.03 -0.04 0.89 0.96 2knjA15 CYS 6 H 0.04 0.39 -0.71 -0.55 8.50 7.67 2knjA15 CYS 6 HA 0.03 0.01 0.24 -0.75 4.58 4.10 2knjA15 CYS 6 HB2 0.03 0.27 0.15 -0.04 2.97 3.38 2knjA15 CYS 6 HB3 0.03 -0.06 0.12 -0.04 2.97 3.01 2knjA15 THR 7 H 0.02 -0.09 -0.04 -0.55 8.28 7.62 2knjA15 THR 7 HA 0.01 0.26 0.80 -0.75 4.39 4.71 2knjA15 THR 7 HB 0.01 -0.07 -0.01 -0.04 4.32 4.22 2knjA15 THR 7 HG23 0.01 0.01 -0.03 -0.04 1.22 1.16 2knjA15 LYS 8 H 0.01 -0.05 0.12 -0.55 8.42 7.95 2knjA15 LYS 8 HA 0.01 0.21 0.90 -0.75 4.32 4.68 2knjA15 LYS 8 HB2 0.01 0.01 0.06 -0.04 1.87 1.90 2knjA15 LYS 8 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 2knjA15 LYS 8 HG2 0.00 0.06 -0.02 -0.04 1.46 1.46 2knjA15 LYS 8 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.25 2knjA15 LYS 8 HD2 0.00 0.05 -0.02 -0.04 1.69 1.67 2knjA15 LYS 8 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2knjA15 LYS 8 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2knjA15 LYS 8 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2knjA15 GLY 9 H 0.00 0.16 0.14 -0.55 8.43 8.19 2knjA15 GLY 9 HA2 0.00 0.03 0.39 -0.51 4.01 3.93 2knjA15 GLY 9 HA3 0.00 0.22 0.57 -0.51 4.01 4.29 2knjA15 ASP 10 H 0.00 0.17 0.06 -0.55 8.40 8.08 2knjA15 ASP 10 HA 0.00 0.15 0.41 -0.75 4.63 4.44 2knjA15 ASP 10 HB2 0.00 0.05 0.03 -0.04 2.71 2.76 2knjA15 ASP 10 HB3 0.00 0.11 0.04 -0.04 2.70 2.81 2knjA15 ASP 11 H -0.00 0.03 -0.27 -0.55 8.40 7.61 2knjA15 ASP 11 HA -0.00 0.12 0.44 -0.75 4.63 4.43 2knjA15 ASP 11 HB2 -0.00 -0.03 0.02 -0.04 2.71 2.66 2knjA15 ASP 11 HB3 -0.01 0.09 0.01 -0.04 2.70 2.75 2knjA15 ALA 12 H -0.00 0.21 -0.34 -0.55 8.40 7.72 2knjA15 ALA 12 HA -0.02 0.11 0.53 -0.75 4.34 4.21 2knjA15 ALA 12 HB3 -0.01 0.06 0.11 -0.04 1.41 1.54 2knjA15 LEU 13 H -0.00 0.38 -0.07 -0.55 8.37 8.13 2knjA15 LEU 13 HA -0.01 0.09 0.36 -0.75 4.35 4.03 2knjA15 LEU 13 HB2 0.01 0.06 0.02 -0.04 1.64 1.69 2knjA15 LEU 13 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 2knjA15 LEU 13 HG 0.01 -0.09 -0.21 -0.04 1.64 1.31 2knjA15 LEU 13 HD13 0.02 0.06 -0.04 -0.04 0.93 0.93 2knjA15 LEU 13 HD23 0.02 0.01 -0.13 -0.04 0.89 0.74 2knjA15 VAL 14 H -0.00 0.61 -0.28 -0.55 8.24 8.01 2knjA15 VAL 14 HA -0.00 -0.01 0.46 -0.75 4.13 3.83 2knjA15 VAL 14 HB -0.00 0.09 0.15 -0.04 2.12 2.32 2knjA15 VAL 14 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.79 2knjA15 VAL 14 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 2knjA15 THR 15 H -0.02 0.42 -0.20 -0.55 8.28 7.94 2knjA15 THR 15 HA -0.02 0.03 0.49 -0.75 4.39 4.14 2knjA15 THR 15 HB -0.03 0.09 0.25 -0.04 4.32 4.58 2knjA15 THR 15 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.12 2knjA15 GLU 16 H -0.04 0.71 -0.01 -0.55 8.60 8.72 2knjA15 GLU 16 HA -0.08 0.20 0.44 -0.75 4.29 4.09 2knjA15 GLU 16 HB2 -0.14 0.01 0.16 -0.04 2.09 2.08 2knjA15 GLU 16 HB3 -0.08 0.03 0.14 -0.04 1.99 2.05 2knjA15 GLU 16 HG2 -0.05 0.09 0.10 -0.04 2.34 2.44 2knjA15 GLU 16 HG3 -0.12 -0.07 -0.31 -0.04 2.34 1.80 2knjA15 LEU 17 H -0.03 0.21 -0.73 -0.55 8.37 7.28 2knjA15 LEU 17 HA -0.00 -0.06 0.38 -0.75 4.35 3.91 2knjA15 LEU 17 HB2 0.01 -0.18 0.10 -0.04 1.64 1.53 2knjA15 LEU 17 HB3 -0.00 0.07 0.41 -0.04 1.64 2.08 2knjA15 LEU 17 HG 0.01 0.15 -0.27 -0.04 1.64 1.48 2knjA15 LEU 17 HD13 0.03 -0.07 -0.01 -0.04 0.93 0.83 2knjA15 LEU 17 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2knjA15 GLU 18 H -0.01 0.61 -0.13 -0.55 8.60 8.52 2knjA15 GLU 18 HA 0.00 -0.02 0.55 -0.75 4.29 4.07 2knjA15 GLU 18 HB2 -0.02 0.27 0.20 -0.04 2.09 2.50 2knjA15 GLU 18 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 2knjA15 GLU 18 HG2 -0.00 0.14 0.12 -0.04 2.34 2.55 2knjA15 GLU 18 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2knjA15 CYS 19 H -0.03 0.30 -0.47 -0.55 8.50 7.75 2knjA15 CYS 19 HA -0.02 0.06 0.72 -0.75 4.58 4.59 2knjA15 CYS 19 HB2 -0.07 0.05 0.11 -0.04 2.97 3.02 2knjA15 CYS 19 HB3 -0.07 -0.07 -0.04 -0.04 2.97 2.75 2knjA15 ILE 20 H -0.01 0.14 -0.49 -0.55 8.25 7.34 2knjA15 ILE 20 HA 0.05 0.10 0.87 -0.75 4.18 4.45 2knjA15 ILE 20 HB 0.05 0.08 0.17 -0.04 1.89 2.16 2knjA15 ILE 20 HG12 -0.37 -0.11 -0.09 -0.04 1.49 0.88 2knjA15 ILE 20 HG13 -0.15 0.65 -0.15 -0.04 1.21 1.52 2knjA15 ILE 20 HG23 0.30 -0.06 -0.17 -0.04 0.93 0.96 2knjA15 ILE 20 HD13 -0.01 -0.05 -0.23 -0.04 0.88 0.54 2knjA15 ARG 21 H 0.04 0.47 -0.00 -0.55 8.46 8.41 2knjA15 ARG 21 HA 0.08 0.04 0.40 -0.75 4.34 4.11 2knjA15 ARG 21 HB2 0.04 -0.02 0.16 -0.04 1.90 2.03 2knjA15 ARG 21 HB3 0.04 -0.05 0.13 -0.04 1.80 1.88 2knjA15 ARG 21 HG2 0.02 0.16 0.19 -0.04 1.67 2.00 2knjA15 ARG 21 HG3 0.02 0.00 -0.14 -0.04 1.67 1.51 2knjA15 ARG 21 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 2knjA15 ARG 21 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2knjA15 LEU 22 H 0.03 0.16 -0.63 -0.55 8.37 7.39 2knjA15 LEU 22 HA 0.02 0.10 0.38 -0.75 4.35 4.09 2knjA15 LEU 22 HB2 0.01 0.01 0.18 -0.04 1.64 1.79 2knjA15 LEU 22 HB3 0.01 0.19 0.16 -0.04 1.64 1.95 2knjA15 LEU 22 HG -0.00 0.11 0.08 -0.04 1.64 1.79 2knjA15 LEU 22 HD13 0.04 -0.07 -0.48 -0.04 0.93 0.37 2knjA15 LEU 22 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2knjA15 ARG 23 H 0.05 0.12 -1.34 -0.55 8.46 6.73 2knjA15 ARG 23 HA 0.03 -0.05 0.17 -0.75 4.34 3.74 2knjA15 ARG 23 HB2 0.01 0.28 0.07 -0.04 1.90 2.22 2knjA15 ARG 23 HB3 0.01 -0.08 0.06 -0.04 1.80 1.75 2knjA15 ARG 23 HG2 0.02 0.07 -0.26 -0.04 1.67 1.45 2knjA15 ARG 23 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.54 2knjA15 ARG 23 HD2 0.01 -0.06 0.00 -0.04 3.22 3.13 2knjA15 ARG 23 HD3 0.02 -0.02 0.01 -0.04 3.22 3.20 2knjA15 ILE 24 H 0.03 0.03 -1.34 -0.55 8.25 6.42 2knjA15 ILE 24 HA 0.03 0.11 0.16 -0.75 4.18 3.72 2knjA15 ILE 24 HB 0.04 -0.22 -0.00 -0.04 1.89 1.67 2knjA15 ILE 24 HG12 0.09 0.04 -0.26 -0.04 1.49 1.32 2knjA15 ILE 24 HG13 0.13 -0.06 -0.40 -0.04 1.21 0.83 2knjA15 ILE 24 HG23 0.07 0.05 -0.12 -0.04 0.93 0.89 2knjA15 ILE 24 HD13 0.27 0.02 -0.03 -0.04 0.88 1.09 2knjA15 SER 25 H 0.01 -0.05 0.14 -0.55 8.46 8.01 2knjA15 SER 25 HA 0.00 0.16 0.50 -0.75 4.49 4.40 2knjA15 SER 25 HB2 0.01 0.14 -0.08 -0.04 3.95 3.98 2knjA15 SER 25 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 2knjA15 PRO 26 HA -0.00 0.16 0.38 -0.51 4.44 4.46 2knjA15 PRO 26 HB2 -0.02 -0.12 0.10 -0.04 2.28 2.20 2knjA15 PRO 26 HB3 0.00 0.04 0.21 -0.04 2.02 2.22 2knjA15 PRO 26 HG2 0.03 0.02 -0.03 -0.04 2.03 2.02 2knjA15 PRO 26 HG3 0.01 0.14 0.08 -0.04 2.03 2.22 2knjA15 PRO 26 HD2 0.03 -0.01 0.18 -0.04 3.68 3.83 2knjA15 PRO 26 HD3 0.02 0.23 0.18 -0.04 3.65 4.03 2knjA15 GLU 27 H 0.00 0.17 0.13 -0.55 8.60 8.36 2knjA15 GLU 27 HA -0.02 0.17 0.41 -0.75 4.29 4.09 2knjA15 GLU 27 HB2 0.16 -0.02 -0.05 -0.04 2.09 2.14 2knjA15 GLU 27 HB3 0.09 -0.00 0.09 -0.04 1.99 2.13 2knjA15 GLU 27 HG2 0.08 -0.07 0.12 -0.04 2.34 2.42 2knjA15 GLU 27 HG3 0.15 0.13 0.03 -0.04 2.34 2.60 2knjA15 THR 28 H -0.20 0.01 -1.03 -0.55 8.28 6.51 2knjA15 THR 28 HA -2.08 -0.04 0.22 -0.75 4.39 1.73 2knjA15 THR 28 HB -0.10 -0.05 -0.04 -0.04 4.32 4.09 2knjA15 THR 28 HG23 -0.07 0.05 -0.24 -0.04 1.22 0.93 2knjA15 ASN 29 H -0.17 0.28 -0.39 -0.55 8.53 7.70 2knjA15 ASN 29 HA -0.08 0.06 0.21 -0.75 4.76 4.21 2knjA15 ASN 29 HB2 -0.06 -0.00 0.10 -0.04 2.88 2.87 2knjA15 ASN 29 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.71 2knjA15 ASN 29 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 2knjA15 ASN 29 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65 2knjA15 ALA 30 H -0.12 0.14 -0.07 -0.55 8.40 7.80 2knjA15 ALA 30 HA -0.16 0.07 0.32 -0.75 4.34 3.82 2knjA15 ALA 30 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 2knjA15 ALA 31 H -0.18 0.58 -0.01 -0.55 8.40 8.25 2knjA15 ALA 31 HA -0.33 0.05 0.24 -0.75 4.34 3.55 2knjA15 ALA 31 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 2knjA15 PHE 32 H -0.36 0.43 -0.05 -0.55 8.34 7.81 2knjA15 PHE 32 HA -0.03 -0.13 0.38 -0.75 4.62 4.09 2knjA15 PHE 32 HB2 0.02 0.26 0.05 -0.04 3.15 3.43 2knjA15 PHE 32 HB3 -0.01 -0.13 0.08 -0.04 3.06 2.96 2knjA15 PHE 32 HD2 0.12 -0.05 -0.09 -0.04 7.28 7.22 2knjA15 PHE 32 HE2 0.40 0.04 -0.09 -0.04 7.38 7.68 2knjA15 PHE 32 HZ -0.04 -0.03 -0.09 -0.04 7.32 7.13 2knjA15 ASP 33 H -0.04 0.46 -0.53 -0.55 8.40 7.74 2knjA15 ASP 33 HA 0.02 -0.02 0.32 -0.75 4.63 4.20 2knjA15 ASP 33 HB2 -0.04 0.25 0.20 -0.04 2.71 3.08 2knjA15 ASP 33 HB3 -0.10 0.06 0.20 -0.04 2.70 2.82 2knjA15 ASN 34 H -0.16 0.58 0.01 -0.55 8.53 8.41 2knjA15 ASN 34 HA -0.06 0.13 0.64 -0.75 4.76 4.72 2knjA15 ASN 34 HB2 -0.08 -0.03 0.06 -0.04 2.88 2.79 2knjA15 ASN 34 HB3 -0.17 0.03 0.07 -0.04 2.79 2.68 2knjA15 ASN 34 HD21 -1.31 -0.15 -0.20 -0.04 7.03 5.32 2knjA15 ASN 34 HD22 -0.60 0.15 0.02 -0.04 7.74 7.27 2knjA15 ALA 35 H -0.04 0.57 -0.19 -0.55 8.40 8.20 2knjA15 ALA 35 HA -0.02 0.04 0.58 -0.75 4.34 4.18 2knjA15 ALA 35 HB3 0.02 -0.05 0.09 -0.04 1.41 1.42 2knjA15 VAL 36 H 0.03 0.97 0.13 -0.55 8.24 8.83 2knjA15 VAL 36 HA -0.00 -0.13 0.37 -0.75 4.13 3.61 2knjA15 VAL 36 HB 0.04 0.22 -0.01 -0.04 2.12 2.33 2knjA15 VAL 36 HG13 0.02 -0.02 -0.33 -0.04 0.97 0.60 2knjA15 VAL 36 HG23 0.03 -0.06 0.08 -0.04 0.95 0.96 2knjA15 GLN 37 H -0.00 0.25 -0.68 -0.55 8.47 7.49 2knjA15 GLN 37 HA -0.00 0.03 0.52 -0.75 4.36 4.15 2knjA15 GLN 37 HB2 -0.02 0.16 0.21 -0.04 2.15 2.46 2knjA15 GLN 37 HB3 -0.02 0.01 0.17 -0.04 2.02 2.14 2knjA15 GLN 37 HG2 -0.01 0.03 -0.24 -0.04 2.40 2.13 2knjA15 GLN 37 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 2knjA15 GLN 37 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 2knjA15 GLN 37 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 2knjA15 GLN 38 H -0.01 0.36 -0.25 -0.55 8.47 8.02 2knjA15 GLN 38 HA -0.01 0.05 0.50 -0.75 4.36 4.15 2knjA15 GLN 38 HB2 -0.01 0.10 0.33 -0.04 2.15 2.52 2knjA15 GLN 38 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 2knjA15 GLN 38 HG2 -0.01 -0.02 0.11 -0.04 2.40 2.44 2knjA15 GLN 38 HG3 -0.01 0.21 0.22 -0.04 2.39 2.77 2knjA15 GLN 38 HE21 -0.02 0.46 0.28 -0.04 6.97 7.65 2knjA15 GLN 38 HE22 -0.02 -0.21 -0.06 -0.04 7.69 7.35 2knjA15 LEU 39 H -0.01 0.33 0.03 -0.55 8.37 8.18 2knjA15 LEU 39 HA -0.00 0.13 0.21 -0.75 4.35 3.93 2knjA15 LEU 39 HB2 -0.00 0.04 0.01 -0.04 1.64 1.65 2knjA15 LEU 39 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 2knjA15 LEU 39 HG -0.01 0.04 0.03 -0.04 1.64 1.67 2knjA15 LEU 39 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.67 2knjA15 LEU 39 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.67 2knjA15 ASN 40 H -0.00 0.26 -0.55 -0.55 8.53 7.69 2knjA15 ASN 40 HA 0.00 0.12 0.31 -0.75 4.76 4.44 2knjA15 ASN 40 HB2 -0.00 0.29 -0.20 -0.04 2.88 2.92 2knjA15 ASN 40 HB3 0.00 0.03 -0.08 -0.04 2.79 2.71 2knjA15 ASN 40 HD21 0.00 0.29 0.11 -0.04 7.03 7.39 2knjA15 ASN 40 HD22 0.00 -0.09 0.06 -0.04 7.74 7.66 2knjA15 CYS 41 H 0.00 0.07 -0.27 -0.55 8.50 7.75 2knjA15 CYS 41 HA 0.01 0.23 0.59 -0.75 4.58 4.65 2knjA15 CYS 41 HB2 0.01 -0.04 0.01 -0.04 2.97 2.91 2knjA15 CYS 41 HB3 0.01 -0.07 0.19 -0.04 2.97 3.06 2knjA15 LEU 42 H 0.01 0.13 -0.62 -0.55 8.37 7.34 2knjA15 LEU 42 HA 0.01 0.06 0.28 -0.75 4.35 3.94 2knjA15 LEU 42 HB2 0.01 0.05 -0.16 -0.04 1.64 1.49 2knjA15 LEU 42 HB3 0.01 0.14 0.28 -0.04 1.64 2.02 2knjA15 LEU 42 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 2knjA15 LEU 42 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2knjA15 LEU 42 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 2knjA15 ASN 43 H 0.02 0.77 -0.06 -0.55 8.53 8.71 2knjA15 ASN 43 HA 0.03 0.23 0.80 -0.75 4.76 5.07 2knjA15 ASN 43 HB2 0.03 -0.06 0.10 -0.04 2.88 2.90 2knjA15 ASN 43 HB3 0.02 0.12 0.06 -0.04 2.79 2.95 2knjA15 ASN 43 HD21 0.01 0.02 0.00 -0.04 7.03 7.03 2knjA15 ASN 43 HD22 0.01 0.05 0.02 -0.04 7.74 7.79 2knjA15 ARG 44 H 0.06 0.31 0.13 -0.55 8.46 8.41 2knjA15 ARG 44 HA 0.03 0.06 0.42 -0.75 4.34 4.10 2knjA15 ARG 44 HB2 0.13 0.09 0.02 -0.04 1.90 2.10 2knjA15 ARG 44 HB3 0.11 -0.02 0.05 -0.04 1.80 1.90 2knjA15 ARG 44 HG2 0.24 0.09 -0.07 -0.04 1.67 1.88 2knjA15 ARG 44 HG3 0.13 -0.03 -0.05 -0.04 1.67 1.68 2knjA15 ARG 44 HD2 0.06 -0.07 -0.08 -0.04 3.22 3.09 2knjA15 ARG 44 HD3 0.09 0.05 0.01 -0.04 3.22 3.32 2knjA15 ALA 45 H 0.05 0.08 -0.50 -0.55 8.40 7.49 2knjA15 ALA 45 HA 0.10 0.15 0.34 -0.75 4.34 4.18 2knjA15 ALA 45 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 2knjA15 CYS 46 H 0.02 0.31 -0.36 -0.55 8.50 7.92 2knjA15 CYS 46 HA 0.02 0.16 0.44 -0.75 4.58 4.45 2knjA15 CYS 46 HB2 0.01 0.09 0.10 -0.04 2.97 3.13 2knjA15 CYS 46 HB3 0.00 -0.05 0.04 -0.04 2.97 2.93 2knjA15 ALA 47 H -0.01 0.18 -0.23 -0.55 8.40 7.79 2knjA15 ALA 47 HA -0.06 -0.07 0.43 -0.75 4.34 3.89 2knjA15 ALA 47 HB3 -0.15 0.07 0.08 -0.04 1.41 1.37 2knjA15 TYR 48 H -0.01 0.59 -0.18 -0.55 8.29 8.15 2knjA15 TYR 48 HA -0.12 -0.01 0.36 -0.75 4.56 4.03 2knjA15 TYR 48 HB2 -0.09 0.07 0.08 -0.04 3.06 3.08 2knjA15 TYR 48 HB3 -0.04 0.06 -0.05 -0.04 2.98 2.91 2knjA15 TYR 48 HD2 -0.10 -0.00 -0.05 -0.04 7.15 6.96 2knjA15 TYR 48 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 2knjA15 ARG 49 H 0.04 0.09 -0.89 -0.55 8.46 7.15 2knjA15 ARG 49 HA 0.05 0.10 0.61 -0.75 4.34 4.34 2knjA15 ARG 49 HB2 0.03 0.01 0.17 -0.04 1.90 2.06 2knjA15 ARG 49 HB3 0.01 0.21 0.23 -0.04 1.80 2.21 2knjA15 ARG 49 HG2 0.02 -0.04 -0.19 -0.04 1.67 1.42 2knjA15 ARG 49 HG3 0.02 0.13 0.11 -0.04 1.67 1.88 2knjA15 ARG 49 HD2 0.01 -0.07 0.02 -0.04 3.22 3.15 2knjA15 ARG 49 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 2knjA15 LYS 50 H -0.01 0.39 -0.05 -0.55 8.42 8.20 2knjA15 LYS 50 HA -0.00 -0.09 0.36 -0.75 4.32 3.83 2knjA15 LYS 50 HB2 -0.01 0.05 -0.10 -0.04 1.87 1.76 2knjA15 LYS 50 HB3 -0.03 0.13 0.11 -0.04 1.79 1.96 2knjA15 LYS 50 HG2 -0.01 0.18 -0.54 -0.04 1.46 1.04 2knjA15 LYS 50 HG3 -0.00 -0.01 -0.21 -0.04 1.46 1.19 2knjA15 LYS 50 HD2 -0.01 -0.34 -0.25 -0.04 1.69 1.05 2knjA15 LYS 50 HD3 -0.01 -0.13 -0.16 -0.04 1.68 1.33 2knjA15 LYS 50 HE2 -0.00 0.19 -0.33 -0.04 2.99 2.81 2knjA15 LYS 50 HE3 -0.00 0.03 -0.26 -0.04 2.99 2.72 2knjA15 MET 51 H -0.05 0.52 -0.14 -0.55 8.47 8.26 2knjA15 MET 51 HA -0.03 -0.01 0.34 -0.75 4.52 4.06 2knjA15 MET 51 HB2 -0.23 -0.07 0.03 -0.04 2.15 1.84 2knjA15 MET 51 HB3 0.19 0.18 0.04 -0.04 2.03 2.39 2knjA15 MET 51 HG2 -0.06 -0.04 0.00 -0.04 2.63 2.49 2knjA15 MET 51 HG3 -0.14 -0.06 -0.05 -0.04 2.56 2.27 2knjA15 MET 51 HE3 -0.11 0.02 -0.08 -0.04 2.10 1.89 2knjA15 CYS 52 H 0.04 0.30 -0.69 -0.55 8.50 7.60 2knjA15 CYS 52 HA -0.04 0.07 0.67 -0.75 4.58 4.53 2knjA15 CYS 52 HB2 0.07 -0.06 0.01 -0.04 2.97 2.96 2knjA15 CYS 52 HB3 0.05 0.15 0.15 -0.04 2.97 3.28 2knjA15 ALA 53 H 0.01 0.69 0.23 -0.55 8.40 8.78 2knjA15 ALA 53 HA 0.02 0.09 0.53 -0.75 4.34 4.23 2knjA15 ALA 53 HB3 0.02 0.00 0.06 -0.04 1.41 1.44 2knjA15 THR 54 H -0.00 0.47 -0.26 -0.55 8.28 7.94 2knjA15 THR 54 HA -0.00 0.03 0.22 -0.75 4.39 3.88 2knjA15 THR 54 HB 0.00 -0.09 0.17 -0.04 4.32 4.36 2knjA15 THR 54 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 2knjA15 ASN 55 H 0.00 -0.03 -0.24 -0.55 8.53 7.71 2knjA15 ASN 55 HA 0.00 0.05 0.47 -0.75 4.76 4.53 2knjA15 ASN 55 HB2 0.01 0.24 -0.28 -0.04 2.88 2.81 2knjA15 ASN 55 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 2knjA15 ASN 55 HD21 0.00 -0.03 0.00 -0.04 7.03 6.96 2knjA15 ASN 55 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.63 2knjA15 ASN 56 H -0.01 0.07 -0.06 -0.55 8.53 7.99 2knjA15 ASN 56 HA -0.00 0.26 0.36 -0.75 4.76 4.61 2knjA15 ASN 56 HB2 -0.02 -0.12 0.18 -0.04 2.88 2.88 2knjA15 ASN 56 HB3 -0.01 -0.06 0.21 -0.04 2.79 2.88 2knjA15 ASN 56 HD21 -0.00 -0.07 0.04 -0.04 7.03 6.96 2knjA15 ASN 56 HD22 0.00 0.04 0.06 -0.04 7.74 7.80 2knjA15 LEU 57 H -0.02 0.13 0.16 -0.55 8.37 8.09 2knjA15 LEU 57 HA -0.01 0.33 0.78 -0.75 4.35 4.70 2knjA15 LEU 57 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 2knjA15 LEU 57 HB3 -0.01 0.01 0.11 -0.04 1.64 1.70 2knjA15 LEU 57 HG -0.01 0.03 -0.28 -0.04 1.64 1.34 2knjA15 LEU 57 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 2knjA15 LEU 57 HD23 -0.00 0.05 -0.21 -0.04 0.89 0.68 2knjA15 GLU 58 H -0.02 0.07 -0.16 -0.55 8.60 7.94 2knjA15 GLU 58 HA -0.03 -0.04 0.07 -0.75 4.29 3.53 2knjA15 GLU 58 HB2 -0.01 0.07 -0.09 -0.04 2.09 2.02 2knjA15 GLU 58 HB3 0.02 0.04 -0.00 -0.04 1.99 2.00 2knjA15 GLU 58 HG2 -0.06 0.03 0.00 -0.04 2.34 2.27 2knjA15 GLU 58 HG3 -0.11 0.02 -0.05 -0.04 2.34 2.16 2knjA15 GLN 59 H -0.02 0.22 -0.66 -0.55 8.47 7.47 2knjA15 GLN 59 HA -0.03 0.07 0.36 -0.75 4.36 4.01 2knjA15 GLN 59 HB2 -0.02 0.06 0.19 -0.04 2.15 2.34 2knjA15 GLN 59 HB3 -0.02 0.04 -0.00 -0.04 2.02 2.00 2knjA15 GLN 59 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 2knjA15 GLN 59 HG3 -0.01 -0.06 -0.08 -0.04 2.39 2.20 2knjA15 GLN 59 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2knjA15 GLN 59 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.62 2knjA15 ALA 60 H -0.03 0.29 -0.04 -0.55 8.40 8.07 2knjA15 ALA 60 HA 0.01 0.10 0.30 -0.75 4.34 4.00 2knjA15 ALA 60 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 2knjA15 MET 61 H -0.06 0.03 -0.14 -0.55 8.47 7.75 2knjA15 MET 61 HA -0.18 -0.02 0.47 -0.75 4.52 4.04 2knjA15 MET 61 HB2 0.40 -0.06 -0.18 -0.04 2.15 2.27 2knjA15 MET 61 HB3 0.15 0.00 -0.23 -0.04 2.03 1.92 2knjA15 MET 61 HG2 -0.02 -0.12 0.04 -0.04 2.63 2.48 2knjA15 MET 61 HG3 -0.10 0.18 -0.09 -0.04 2.56 2.51 2knjA15 MET 61 HE3 -0.23 -0.03 -0.06 -0.04 2.10 1.73 2knjA15 SER 62 H -0.28 0.72 -0.23 -0.55 8.46 8.13 2knjA15 SER 62 HA -0.96 -0.04 0.24 -0.75 4.49 2.98 2knjA15 SER 62 HB2 0.02 -0.04 0.02 -0.04 3.95 3.90 2knjA15 SER 62 HB3 0.04 -0.10 -0.04 -0.04 3.93 3.78 2knjA15 VAL 63 H -0.18 0.29 -0.51 -0.55 8.24 7.29 2knjA15 VAL 63 HA -0.08 0.07 0.78 -0.75 4.13 4.15 2knjA15 VAL 63 HB 0.01 0.14 0.20 -0.04 2.12 2.42 2knjA15 VAL 63 HG13 -0.10 -0.03 -0.10 -0.04 0.97 0.70 2knjA15 VAL 63 HG23 -0.04 0.08 -0.04 -0.04 0.95 0.91 2knjA15 TYR 64 H -0.01 0.38 0.08 -0.55 8.29 8.19 2knjA15 TYR 64 HA -0.07 0.03 0.43 -0.75 4.56 4.20 2knjA15 TYR 64 HB2 -0.17 0.01 0.24 -0.04 3.06 3.10 2knjA15 TYR 64 HB3 -0.06 -0.12 0.01 -0.04 2.98 2.76 2knjA15 TYR 64 HD2 -0.06 0.06 -0.00 -0.04 7.15 7.10 2knjA15 TYR 64 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.74 2knjA15 PHE 65 H -0.43 0.67 0.07 -0.55 8.34 8.09 2knjA15 PHE 65 HA 0.05 0.14 0.91 -0.75 4.62 4.96 2knjA15 PHE 65 HB2 0.06 -0.14 0.06 -0.04 3.15 3.09 2knjA15 PHE 65 HB3 0.05 -0.12 -0.03 -0.04 3.06 2.92 2knjA15 PHE 65 HD2 0.08 -0.01 -0.46 -0.04 7.28 6.85 2knjA15 PHE 65 HE2 0.33 -0.03 -0.20 -0.04 7.38 7.44 2knjA15 PHE 65 HZ 0.02 -0.01 -0.21 -0.04 7.32 7.07 2knjA15 THR 66 H 0.25 -0.02 0.14 -0.55 8.28 8.10 2knjA15 THR 66 HA 0.18 0.44 0.89 -0.75 4.39 5.15 2knjA15 THR 66 HB 0.08 -0.17 0.16 -0.04 4.32 4.35 2knjA15 THR 66 HG23 0.05 0.07 -0.02 -0.04 1.22 1.28 2knjA15 ASN 67 H 0.09 0.23 0.16 -0.55 8.53 8.47 2knjA15 ASN 67 HA 0.10 0.15 0.27 -0.75 4.76 4.53 2knjA15 ASN 67 HB2 0.06 0.10 0.14 -0.04 2.88 3.14 2knjA15 ASN 67 HB3 0.04 -0.06 0.17 -0.04 2.79 2.90 2knjA15 ASN 67 HD21 0.02 -0.06 -0.14 -0.04 7.03 6.80 2knjA15 ASN 67 HD22 0.00 0.08 -0.08 -0.04 7.74 7.70 2knjA15 GLU 68 H 0.04 0.14 0.01 -0.55 8.60 8.25 2knjA15 GLU 68 HA 0.01 0.15 0.44 -0.75 4.29 4.14 2knjA15 GLU 68 HB2 0.01 0.05 -0.01 -0.04 2.09 2.10 2knjA15 GLU 68 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 2knjA15 GLU 68 HG2 0.02 0.11 0.04 -0.04 2.34 2.47 2knjA15 GLU 68 HG3 0.03 -0.14 0.13 -0.04 2.34 2.32 2knjA15 GLN 69 H 0.04 0.04 -0.47 -0.55 8.47 7.53 2knjA15 GLN 69 HA 0.01 0.08 0.39 -0.75 4.36 4.08 2knjA15 GLN 69 HB2 0.09 -0.11 0.14 -0.04 2.15 2.23 2knjA15 GLN 69 HB3 0.04 0.08 0.02 -0.04 2.02 2.12 2knjA15 GLN 69 HG2 0.04 0.07 0.08 -0.04 2.40 2.55 2knjA15 GLN 69 HG3 0.10 0.05 0.11 -0.04 2.39 2.61 2knjA15 GLN 69 HE21 0.01 -0.09 0.13 -0.04 6.97 6.98 2knjA15 GLN 69 HE22 0.02 0.13 0.07 -0.04 7.69 7.87 2knjA15 ILE 70 H -0.14 0.55 -0.20 -0.55 8.25 7.91 2knjA15 ILE 70 HA -0.32 -0.04 0.48 -0.75 4.18 3.54 2knjA15 ILE 70 HB -2.09 -0.02 -0.05 -0.04 1.89 -0.31 2knjA15 ILE 70 HG12 -0.39 0.01 -0.09 -0.04 1.49 0.98 2knjA15 ILE 70 HG13 -0.16 0.06 -0.07 -0.04 1.21 1.01 2knjA15 ILE 70 HG23 -0.06 0.06 -0.04 -0.04 0.93 0.85 2knjA15 ILE 70 HD13 -0.23 -0.05 -0.05 -0.04 0.88 0.51 2knjA15 LYS 71 H -0.04 0.42 -0.21 -0.55 8.42 8.04 2knjA15 LYS 71 HA 0.06 0.12 0.71 -0.75 4.32 4.46 2knjA15 LYS 71 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 2knjA15 LYS 71 HB3 0.04 -0.00 -0.09 -0.04 1.79 1.70 2knjA15 LYS 71 HG2 -0.01 0.03 0.09 -0.04 1.46 1.54 2knjA15 LYS 71 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 2knjA15 LYS 71 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.53 2knjA15 LYS 71 HD3 -0.00 0.12 0.04 -0.04 1.68 1.80 2knjA15 LYS 71 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2knjA15 LYS 71 HE3 -0.07 0.05 0.01 -0.04 2.99 2.94 2knjA15 GLU 72 H 0.01 0.50 -0.20 -0.55 8.60 8.37 2knjA15 GLU 72 HA 0.04 -0.02 0.38 -0.75 4.29 3.93 2knjA15 GLU 72 HB2 0.01 0.24 0.28 -0.04 2.09 2.58 2knjA15 GLU 72 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 2knjA15 GLU 72 HG2 0.03 -0.06 0.04 -0.04 2.34 2.30 2knjA15 GLU 72 HG3 0.02 0.39 0.14 -0.04 2.34 2.85 2knjA15 ILE 73 H 0.02 0.55 0.04 -0.55 8.25 8.31 2knjA15 ILE 73 HA 0.10 0.03 0.42 -0.75 4.18 3.97 2knjA15 ILE 73 HB 0.38 0.10 -0.07 -0.04 1.89 2.26 2knjA15 ILE 73 HG12 0.02 -0.10 0.07 -0.04 1.49 1.44 2knjA15 ILE 73 HG13 -0.06 0.33 0.14 -0.04 1.21 1.58 2knjA15 ILE 73 HG23 0.29 -0.02 0.01 -0.04 0.93 1.17 2knjA15 ILE 73 HD13 -0.10 -0.04 -0.12 -0.04 0.88 0.58 2knjA15 HIS 74 H 0.16 0.32 -0.69 -0.55 8.41 7.67 2knjA15 HIS 74 HA 0.04 0.01 0.47 -0.75 4.63 4.39 2knjA15 HIS 74 HB2 0.07 0.13 0.20 -0.04 3.26 3.62 2knjA15 HIS 74 HB3 0.01 0.16 0.28 -0.04 3.20 3.60 2knjA15 HIS 74 HD2 -0.04 -0.05 0.01 -0.04 6.97 6.84 2knjA15 HIS 74 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2knjA15 ASP 75 H 0.03 0.56 -0.01 -0.55 8.40 8.43 2knjA15 ASP 75 HA -0.25 0.08 0.52 -0.75 4.63 4.22 2knjA15 ASP 75 HB2 0.02 0.00 -0.00 -0.04 2.71 2.69 2knjA15 ASP 75 HB3 0.04 -0.05 -0.02 -0.04 2.70 2.62 2knjA15 ALA 76 H 0.00 0.38 -0.38 -0.55 8.40 7.86 2knjA15 ALA 76 HA -0.01 -0.16 0.05 -0.75 4.34 3.47 2knjA15 ALA 76 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 2knjA15 ALA 77 H -0.08 0.41 -0.36 -0.55 8.40 7.83 2knjA15 ALA 77 HA -0.06 0.44 0.84 -0.75 4.34 4.81 2knjA15 ALA 77 HB3 -0.27 -0.05 0.10 -0.04 1.41 1.15 2knjA15 THR 78 H -0.30 0.66 0.11 -0.55 8.28 8.21 2knjA15 THR 78 HA -0.22 0.06 0.57 -0.75 4.39 4.05 2knjA15 THR 78 HB -0.38 -0.01 0.13 -0.04 4.32 4.02 2knjA15 THR 78 HG23 -0.16 -0.02 -0.06 -0.04 1.22 0.95 2knjA15 ALA 79 H -0.18 0.25 -0.09 -0.55 8.40 7.83 2knjA15 ALA 79 HA -0.15 0.15 0.74 -0.75 4.34 4.32 2knjA15 ALA 79 HB3 -0.24 0.02 0.09 -0.04 1.41 1.25 2knjA15 CYS 80 H -0.11 -0.04 -0.84 -0.55 8.50 6.97 2knjA15 CYS 80 HA -0.04 0.59 0.50 -0.75 4.58 4.88 2knjA15 CYS 80 HB2 -0.03 -0.08 0.27 -0.04 2.97 3.09 2knjA15 CYS 80 HB3 -0.04 0.04 0.19 -0.04 2.97 3.12 2knjA15 ASP 81 H -0.04 0.12 0.01 -0.55 8.40 7.94 2knjA15 ASP 81 HA 0.00 0.22 0.79 -0.75 4.63 4.89 2knjA15 ASP 81 HB2 -0.01 0.10 -0.03 -0.04 2.71 2.72 2knjA15 ASP 81 HB3 0.08 -0.20 -0.01 -0.04 2.70 2.54 2knjA15 PRO 82 HA 0.02 0.11 0.63 -0.51 4.44 4.70 2knjA15 PRO 82 HB2 0.01 0.10 -0.02 -0.04 2.28 2.33 2knjA15 PRO 82 HB3 0.02 -0.08 0.06 -0.04 2.02 1.98 2knjA15 PRO 82 HG2 0.01 0.28 -0.33 -0.04 2.03 1.95 2knjA15 PRO 82 HG3 0.02 -0.01 -0.14 -0.04 2.03 1.86 2knjA15 PRO 82 HD2 0.01 0.14 0.02 -0.04 3.68 3.81 2knjA15 PRO 82 HD3 0.00 0.34 -0.26 -0.04 3.65 3.69 2knjA15 GLU 83 H 0.03 0.11 -0.56 -0.55 8.60 7.62 2knjA15 GLU 83 HA 0.01 0.16 0.68 -0.75 4.29 4.39 2knjA15 GLU 83 HB2 0.05 -0.00 -0.15 -0.04 2.09 1.94 2knjA15 GLU 83 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2knjA15 GLU 83 HG2 0.01 0.02 0.00 -0.04 2.34 2.34 2knjA15 GLU 83 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 2knjA15 ALA 84 H 0.03 0.09 -0.53 -0.55 8.40 7.45 2knjA15 ALA 84 HA 0.04 0.09 0.34 -0.75 4.34 4.06 2knjA15 ALA 84 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2knjA15 HIS 85 H 0.11 0.26 -0.05 -0.55 8.41 8.19 2knjA15 HIS 85 HA 0.04 0.13 0.32 -0.75 4.63 4.36 2knjA15 HIS 85 HB2 -0.01 0.01 0.05 -0.04 3.26 3.28 2knjA15 HIS 85 HB3 -0.01 0.01 0.16 -0.04 3.20 3.32 2knjA15 HIS 85 HD2 0.02 -0.01 -0.06 -0.04 6.97 6.87 2knjA15 HIS 85 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2knjA15 HIS 86 H -0.12 0.71 -0.13 -0.55 8.41 8.32 2knjA15 HIS 86 HA -0.10 -0.04 0.29 -0.75 4.63 4.03 2knjA15 HIS 86 HB2 -0.13 0.23 -0.01 -0.04 3.26 3.31 2knjA15 HIS 86 HB3 -0.18 -0.03 0.06 -0.04 3.20 3.01 2knjA15 HIS 86 HD2 -0.30 -0.01 -0.17 -0.04 6.97 6.45 2knjA15 HIS 86 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2knjA15 GLU 87 H 0.04 0.09 -0.04 -0.55 8.60 8.14 2knjA15 GLU 87 HA 0.04 0.22 0.37 -0.75 4.29 4.16 2knjA15 GLU 87 HB2 0.07 0.15 -0.45 -0.04 2.09 1.82 2knjA15 GLU 87 HB3 0.05 -0.05 -0.14 -0.04 1.99 1.82 2knjA15 GLU 87 HG2 0.10 0.06 -0.37 -0.04 2.34 2.09 2knjA15 GLU 87 HG3 0.06 -0.03 -0.20 -0.04 2.34 2.12 2knjA15 HIS 88 H 0.02 -0.00 -0.10 -0.55 8.41 7.78 2knjA15 HIS 88 HA -0.08 0.13 0.50 -0.75 4.63 4.42 2knjA15 HIS 88 HB2 -0.06 0.07 0.10 -0.04 3.26 3.34 2knjA15 HIS 88 HB3 -0.03 -0.05 0.07 -0.04 3.20 3.15 2knjA15 HIS 88 HD2 0.10 0.03 0.05 -0.04 6.97 7.10 2knjA15 HIS 88 HE1 -0.09 0.04 0.02 -0.04 7.75 7.68 2knjA15 ASP 89 H -0.09 0.50 0.09 -0.55 8.40 8.35 2knjA15 ASP 89 HA -0.11 0.06 0.42 -0.75 4.63 4.24 2knjA15 ASP 89 HB2 -0.05 -0.08 0.08 -0.04 2.71 2.61 2knjA15 ASP 89 HB3 -0.05 0.08 0.02 -0.04 2.70 2.72 2knjA15 HIS 90 H 0.01 0.08 0.05 -0.55 8.41 8.01 2knjA15 HIS 90 HA -0.00 0.20 0.48 -0.75 4.63 4.56 2knjA15 HIS 90 HB2 0.01 -0.00 0.01 -0.04 3.26 3.23 2knjA15 HIS 90 HB3 0.01 0.00 0.05 -0.04 3.20 3.21 2knjA15 HIS 90 HD2 0.06 0.01 -0.14 -0.04 6.97 6.86 2knjA15 HIS 90 HE1 0.04 -0.06 -0.03 -0.04 7.75 7.66