============================================================================= 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 -8.820 4.494 20.629 -99.200 -91.000 HIS 2 0.900 -14.733 1.421 16.698 -99.200 -91.000 PHE 32 1.000 2.991 -2.560 -1.262 -99.200 -91.000 TYR 48 0.840 0.762 0.808 1.470 -99.200 -91.000 TYR 64 0.840 6.740 -11.869 -3.903 -99.200 -91.000 PHE 65 1.000 6.706 -5.269 1.824 -99.200 -91.000 HIS 74 0.900 5.627 4.876 6.739 -99.200 -91.000 HIS 85 0.900 13.595 12.018 2.061 -99.200 -91.000 HIS 86 0.900 16.349 3.619 1.570 -99.200 -91.000 HIS 88 0.900 9.907 13.694 5.018 -99.200 -91.000 HIS 90 0.900 13.260 13.765 10.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knjA1 HIS 1 HA 0.04 -0.01 0.20 -0.75 4.63 4.12 2knjA1 HIS 1 HB2 0.03 0.05 0.04 -0.04 3.26 3.34 2knjA1 HIS 1 HB3 0.05 -0.27 0.04 -0.04 3.20 2.97 2knjA1 HIS 1 HD2 0.07 -0.06 -0.27 -0.04 6.97 6.67 2knjA1 HIS 1 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2knjA1 HIS 2 H 0.21 0.08 -0.09 -0.55 8.41 8.06 2knjA1 HIS 2 HA 0.06 0.13 0.42 -0.75 4.63 4.49 2knjA1 HIS 2 HB2 0.12 0.38 0.12 -0.04 3.26 3.84 2knjA1 HIS 2 HB3 0.15 -0.20 -0.01 -0.04 3.20 3.09 2knjA1 HIS 2 HD2 0.03 -0.05 -0.15 -0.04 6.97 6.76 2knjA1 HIS 2 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 2knjA1 GLN 3 H 0.20 0.21 0.03 -0.55 8.47 8.36 2knjA1 GLN 3 HA 0.02 0.15 0.63 -0.75 4.36 4.41 2knjA1 GLN 3 HB2 0.01 0.02 0.19 -0.04 2.15 2.33 2knjA1 GLN 3 HB3 0.10 0.03 0.11 -0.04 2.02 2.21 2knjA1 GLN 3 HG2 -0.13 0.01 0.01 -0.04 2.40 2.24 2knjA1 GLN 3 HG3 -0.06 0.02 0.07 -0.04 2.39 2.38 2knjA1 GLN 3 HE21 -0.13 0.01 0.01 -0.04 6.97 6.81 2knjA1 GLN 3 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.63 2knjA1 GLU 4 H 0.00 0.52 -0.82 -0.55 8.60 7.76 2knjA1 GLU 4 HA -0.02 0.13 0.82 -0.75 4.29 4.46 2knjA1 GLU 4 HB2 0.01 -0.06 -0.17 -0.04 2.09 1.83 2knjA1 GLU 4 HB3 0.05 0.15 0.03 -0.04 1.99 2.18 2knjA1 GLU 4 HG2 0.02 0.06 0.23 -0.04 2.34 2.60 2knjA1 GLU 4 HG3 0.00 -0.06 0.11 -0.04 2.34 2.35 2knjA1 LEU 5 H -0.02 0.12 -0.19 -0.55 8.37 7.74 2knjA1 LEU 5 HA -0.01 0.28 0.52 -0.75 4.35 4.38 2knjA1 LEU 5 HB2 -0.03 -0.04 0.14 -0.04 1.64 1.66 2knjA1 LEU 5 HB3 -0.03 0.03 0.12 -0.04 1.64 1.72 2knjA1 LEU 5 HG -0.07 0.10 0.18 -0.04 1.64 1.81 2knjA1 LEU 5 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.82 2knjA1 LEU 5 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.77 2knjA1 CYS 6 H -0.01 0.60 -0.46 -0.55 8.50 8.08 2knjA1 CYS 6 HA -0.02 0.01 0.28 -0.75 4.58 4.10 2knjA1 CYS 6 HB2 -0.02 0.34 0.28 -0.04 2.97 3.53 2knjA1 CYS 6 HB3 -0.03 -0.08 0.08 -0.04 2.97 2.90 2knjA1 THR 7 H -0.02 0.22 -0.00 -0.55 8.28 7.93 2knjA1 THR 7 HA -0.02 0.13 0.21 -0.75 4.39 3.96 2knjA1 THR 7 HB -0.02 0.00 0.04 -0.04 4.32 4.30 2knjA1 THR 7 HG23 -0.03 0.00 0.12 -0.04 1.22 1.28 2knjA1 LYS 8 H -0.02 0.05 -0.55 -0.55 8.42 7.34 2knjA1 LYS 8 HA -0.02 0.17 0.68 -0.75 4.32 4.40 2knjA1 LYS 8 HB2 -0.03 -0.02 0.15 -0.04 1.87 1.92 2knjA1 LYS 8 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 2knjA1 LYS 8 HG2 -0.04 0.11 -0.27 -0.04 1.46 1.22 2knjA1 LYS 8 HG3 -0.05 0.04 -0.12 -0.04 1.46 1.29 2knjA1 LYS 8 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 2knjA1 LYS 8 HD3 -0.03 -0.22 -0.16 -0.04 1.68 1.24 2knjA1 LYS 8 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 2knjA1 LYS 8 HE3 -0.05 0.04 -0.10 -0.04 2.99 2.84 2knjA1 GLY 9 H -0.02 0.18 -0.67 -0.55 8.43 7.37 2knjA1 GLY 9 HA2 -0.02 0.14 0.28 -0.51 4.01 3.90 2knjA1 GLY 9 HA3 -0.02 0.03 0.21 -0.51 4.01 3.72 2knjA1 ASP 10 H -0.01 0.21 0.17 -0.55 8.40 8.21 2knjA1 ASP 10 HA -0.02 0.14 0.49 -0.75 4.63 4.49 2knjA1 ASP 10 HB2 -0.01 0.02 0.05 -0.04 2.71 2.72 2knjA1 ASP 10 HB3 -0.01 0.04 0.08 -0.04 2.70 2.76 2knjA1 ASP 11 H -0.02 0.06 -0.19 -0.55 8.40 7.71 2knjA1 ASP 11 HA -0.01 0.10 0.39 -0.75 4.63 4.36 2knjA1 ASP 11 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.76 2knjA1 ASP 11 HB3 -0.02 0.07 0.12 -0.04 2.70 2.83 2knjA1 ALA 12 H -0.02 0.46 -0.01 -0.55 8.40 8.28 2knjA1 ALA 12 HA -0.03 0.07 0.54 -0.75 4.34 4.16 2knjA1 ALA 12 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2knjA1 LEU 13 H -0.03 0.40 -0.44 -0.55 8.37 7.76 2knjA1 LEU 13 HA -0.05 0.05 0.51 -0.75 4.35 4.11 2knjA1 LEU 13 HB2 -0.03 0.20 0.06 -0.04 1.64 1.83 2knjA1 LEU 13 HB3 -0.02 0.05 0.09 -0.04 1.64 1.71 2knjA1 LEU 13 HG -0.02 0.05 -0.03 -0.04 1.64 1.60 2knjA1 LEU 13 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2knjA1 LEU 13 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 2knjA1 VAL 14 H -0.02 0.46 -0.36 -0.55 8.24 7.77 2knjA1 VAL 14 HA -0.01 -0.01 0.62 -0.75 4.13 3.97 2knjA1 VAL 14 HB -0.02 0.21 0.25 -0.04 2.12 2.52 2knjA1 VAL 14 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 2knjA1 VAL 14 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2knjA1 THR 15 H -0.03 0.35 -0.12 -0.55 8.28 7.94 2knjA1 THR 15 HA -0.03 0.05 0.59 -0.75 4.39 4.24 2knjA1 THR 15 HB -0.05 0.16 0.21 -0.04 4.32 4.61 2knjA1 THR 15 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.13 2knjA1 GLU 16 H -0.05 0.68 -0.06 -0.55 8.60 8.63 2knjA1 GLU 16 HA -0.08 0.19 0.47 -0.75 4.29 4.12 2knjA1 GLU 16 HB2 -0.08 0.02 0.14 -0.04 2.09 2.13 2knjA1 GLU 16 HB3 -0.14 -0.01 0.02 -0.04 1.99 1.82 2knjA1 GLU 16 HG2 -0.13 0.08 0.15 -0.04 2.34 2.39 2knjA1 GLU 16 HG3 -0.09 0.18 0.13 -0.04 2.34 2.51 2knjA1 LEU 17 H -0.03 0.36 -0.50 -0.55 8.37 7.66 2knjA1 LEU 17 HA 0.00 -0.09 0.41 -0.75 4.35 3.93 2knjA1 LEU 17 HB2 -0.01 -0.06 0.41 -0.04 1.64 1.94 2knjA1 LEU 17 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 2knjA1 LEU 17 HG -0.00 -0.00 0.04 -0.04 1.64 1.63 2knjA1 LEU 17 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2knjA1 LEU 17 HD23 0.01 -0.04 0.03 -0.04 0.89 0.85 2knjA1 GLU 18 H -0.01 0.61 -0.16 -0.55 8.60 8.49 2knjA1 GLU 18 HA 0.00 -0.01 0.48 -0.75 4.29 4.01 2knjA1 GLU 18 HB2 -0.01 0.19 0.14 -0.04 2.09 2.36 2knjA1 GLU 18 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 2knjA1 GLU 18 HG2 -0.01 0.21 0.15 -0.04 2.34 2.65 2knjA1 GLU 18 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 2knjA1 CYS 19 H -0.02 0.35 -0.46 -0.55 8.50 7.83 2knjA1 CYS 19 HA -0.01 0.05 0.63 -0.75 4.58 4.50 2knjA1 CYS 19 HB2 -0.06 0.18 0.09 -0.04 2.97 3.13 2knjA1 CYS 19 HB3 -0.05 -0.17 -0.03 -0.04 2.97 2.69 2knjA1 ILE 20 H 0.00 0.30 -0.42 -0.55 8.25 7.58 2knjA1 ILE 20 HA 0.08 0.09 0.80 -0.75 4.18 4.39 2knjA1 ILE 20 HB 0.05 0.14 0.16 -0.04 1.89 2.19 2knjA1 ILE 20 HG12 0.14 -0.10 -0.00 -0.04 1.49 1.49 2knjA1 ILE 20 HG13 -0.01 0.53 -0.07 -0.04 1.21 1.61 2knjA1 ILE 20 HG23 0.11 -0.07 -0.11 -0.04 0.93 0.81 2knjA1 ILE 20 HD13 0.09 -0.06 -0.16 -0.04 0.88 0.71 2knjA1 ARG 21 H 0.02 0.36 -0.05 -0.55 8.46 8.24 2knjA1 ARG 21 HA 0.04 0.03 0.41 -0.75 4.34 4.06 2knjA1 ARG 21 HB2 0.01 0.10 0.17 -0.04 1.90 2.13 2knjA1 ARG 21 HB3 0.02 -0.03 0.14 -0.04 1.80 1.88 2knjA1 ARG 21 HG2 0.02 -0.08 0.04 -0.04 1.67 1.60 2knjA1 ARG 21 HG3 0.02 0.25 0.07 -0.04 1.67 1.97 2knjA1 ARG 21 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 2knjA1 ARG 21 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 2knjA1 LEU 22 H 0.03 0.17 -0.52 -0.55 8.37 7.50 2knjA1 LEU 22 HA 0.01 0.11 0.41 -0.75 4.35 4.13 2knjA1 LEU 22 HB2 0.01 0.01 0.18 -0.04 1.64 1.79 2knjA1 LEU 22 HB3 0.01 0.19 0.16 -0.04 1.64 1.96 2knjA1 LEU 22 HG 0.01 0.08 0.04 -0.04 1.64 1.74 2knjA1 LEU 22 HD13 0.04 -0.07 -0.50 -0.04 0.93 0.36 2knjA1 LEU 22 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2knjA1 ARG 23 H 0.04 0.13 -1.36 -0.55 8.46 6.72 2knjA1 ARG 23 HA 0.04 -0.03 0.19 -0.75 4.34 3.79 2knjA1 ARG 23 HB2 0.02 0.28 0.12 -0.04 1.90 2.27 2knjA1 ARG 23 HB3 0.02 -0.08 0.06 -0.04 1.80 1.76 2knjA1 ARG 23 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.59 2knjA1 ARG 23 HG3 0.02 0.08 -0.25 -0.04 1.67 1.47 2knjA1 ARG 23 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2knjA1 ARG 23 HD3 0.01 0.04 -0.06 -0.04 3.22 3.18 2knjA1 ILE 24 H 0.04 0.02 -1.49 -0.55 8.25 6.27 2knjA1 ILE 24 HA 0.04 0.06 0.12 -0.75 4.18 3.64 2knjA1 ILE 24 HB 0.09 -0.05 0.06 -0.04 1.89 1.95 2knjA1 ILE 24 HG12 0.09 0.03 -0.32 -0.04 1.49 1.24 2knjA1 ILE 24 HG13 0.14 0.01 -0.44 -0.04 1.21 0.88 2knjA1 ILE 24 HG23 0.09 0.01 -0.02 -0.04 0.93 0.96 2knjA1 ILE 24 HD13 0.22 -0.01 -0.02 -0.04 0.88 1.03 2knjA1 SER 25 H 0.04 -0.03 0.15 -0.55 8.46 8.06 2knjA1 SER 25 HA 0.01 0.14 0.52 -0.75 4.49 4.40 2knjA1 SER 25 HB2 0.00 0.14 -0.19 -0.04 3.95 3.87 2knjA1 SER 25 HB3 -0.01 -0.01 -0.10 -0.04 3.93 3.76 2knjA1 PRO 26 HA -0.02 0.15 0.45 -0.51 4.44 4.50 2knjA1 PRO 26 HB2 -0.02 -0.16 0.11 -0.04 2.28 2.17 2knjA1 PRO 26 HB3 -0.05 0.04 0.26 -0.04 2.02 2.22 2knjA1 PRO 26 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 2knjA1 PRO 26 HG3 -0.06 0.18 0.15 -0.04 2.03 2.25 2knjA1 PRO 26 HD2 0.03 -0.08 0.22 -0.04 3.68 3.81 2knjA1 PRO 26 HD3 -0.02 0.32 0.15 -0.04 3.65 4.06 2knjA1 GLU 27 H -0.01 0.18 0.16 -0.55 8.60 8.38 2knjA1 GLU 27 HA -0.00 0.18 0.52 -0.75 4.29 4.23 2knjA1 GLU 27 HB2 0.15 -0.02 0.04 -0.04 2.09 2.22 2knjA1 GLU 27 HB3 0.08 -0.06 0.13 -0.04 1.99 2.10 2knjA1 GLU 27 HG2 0.06 -0.03 0.10 -0.04 2.34 2.43 2knjA1 GLU 27 HG3 0.12 0.10 -0.01 -0.04 2.34 2.50 2knjA1 THR 28 H -0.09 -0.01 -0.98 -0.55 8.28 6.65 2knjA1 THR 28 HA -1.08 -0.03 0.26 -0.75 4.39 2.79 2knjA1 THR 28 HB 0.15 -0.06 0.01 -0.04 4.32 4.38 2knjA1 THR 28 HG23 0.02 0.12 -0.13 -0.04 1.22 1.19 2knjA1 ASN 29 H -0.07 0.25 -0.42 -0.55 8.53 7.75 2knjA1 ASN 29 HA -0.00 0.08 0.26 -0.75 4.76 4.34 2knjA1 ASN 29 HB2 -0.02 0.01 0.11 -0.04 2.88 2.94 2knjA1 ASN 29 HB3 -0.02 0.02 -0.01 -0.04 2.79 2.74 2knjA1 ASN 29 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 2knjA1 ASN 29 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 2knjA1 ALA 30 H -0.07 0.12 -0.01 -0.55 8.40 7.90 2knjA1 ALA 30 HA -0.12 0.06 0.35 -0.75 4.34 3.88 2knjA1 ALA 30 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 2knjA1 ALA 31 H -0.21 0.73 -0.09 -0.55 8.40 8.28 2knjA1 ALA 31 HA -0.43 0.08 0.23 -0.75 4.34 3.46 2knjA1 ALA 31 HB3 -0.32 -0.03 0.01 -0.04 1.41 1.03 2knjA1 PHE 32 H -0.85 0.43 0.01 -0.55 8.34 7.38 2knjA1 PHE 32 HA -0.10 -0.09 0.46 -0.75 4.62 4.14 2knjA1 PHE 32 HB2 -0.07 0.23 0.10 -0.04 3.15 3.37 2knjA1 PHE 32 HB3 -0.14 -0.12 0.11 -0.04 3.06 2.87 2knjA1 PHE 32 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.16 2knjA1 PHE 32 HE2 0.30 -0.00 -0.06 -0.04 7.38 7.58 2knjA1 PHE 32 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 2knjA1 ASP 33 H -0.10 0.45 -0.55 -0.55 8.40 7.65 2knjA1 ASP 33 HA -0.01 -0.01 0.24 -0.75 4.63 4.10 2knjA1 ASP 33 HB2 -0.05 0.29 0.19 -0.04 2.71 3.10 2knjA1 ASP 33 HB3 -0.11 0.02 0.17 -0.04 2.70 2.75 2knjA1 ASN 34 H -0.21 0.59 0.01 -0.55 8.53 8.38 2knjA1 ASN 34 HA -0.09 0.11 0.63 -0.75 4.76 4.66 2knjA1 ASN 34 HB2 -0.15 -0.04 0.10 -0.04 2.88 2.75 2knjA1 ASN 34 HB3 -0.19 0.02 0.10 -0.04 2.79 2.67 2knjA1 ASN 34 HD21 -2.05 -0.07 -0.10 -0.04 7.03 4.77 2knjA1 ASN 34 HD22 -0.57 -0.04 0.01 -0.04 7.74 7.10 2knjA1 ALA 35 H -0.09 0.35 -0.48 -0.55 8.40 7.63 2knjA1 ALA 35 HA -0.05 -0.01 0.71 -0.75 4.34 4.24 2knjA1 ALA 35 HB3 0.03 0.04 0.23 -0.04 1.41 1.68 2knjA1 VAL 36 H 0.01 0.92 0.23 -0.55 8.24 8.85 2knjA1 VAL 36 HA -0.02 -0.04 0.57 -0.75 4.13 3.89 2knjA1 VAL 36 HB -0.02 -0.10 -0.00 -0.04 2.12 1.96 2knjA1 VAL 36 HG13 -0.01 0.12 0.09 -0.04 0.97 1.12 2knjA1 VAL 36 HG23 -0.00 -0.00 -0.34 -0.04 0.95 0.56 2knjA1 GLN 37 H -0.03 0.23 -0.65 -0.55 8.47 7.47 2knjA1 GLN 37 HA -0.02 0.05 0.65 -0.75 4.36 4.28 2knjA1 GLN 37 HB2 -0.04 0.16 0.21 -0.04 2.15 2.44 2knjA1 GLN 37 HB3 -0.05 -0.04 0.16 -0.04 2.02 2.05 2knjA1 GLN 37 HG2 -0.03 0.04 -0.29 -0.04 2.40 2.08 2knjA1 GLN 37 HG3 -0.02 -0.03 -0.00 -0.04 2.39 2.29 2knjA1 GLN 37 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.87 2knjA1 GLN 37 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 2knjA1 GLN 38 H -0.03 0.38 -0.16 -0.55 8.47 8.12 2knjA1 GLN 38 HA -0.02 0.04 0.45 -0.75 4.36 4.09 2knjA1 GLN 38 HB2 -0.02 0.14 0.33 -0.04 2.15 2.55 2knjA1 GLN 38 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 2knjA1 GLN 38 HG2 -0.02 -0.02 0.12 -0.04 2.40 2.44 2knjA1 GLN 38 HG3 -0.03 0.29 0.31 -0.04 2.39 2.91 2knjA1 GLN 38 HE21 -0.02 0.51 0.39 -0.04 6.97 7.81 2knjA1 GLN 38 HE22 -0.02 -0.23 0.25 -0.04 7.69 7.65 2knjA1 LEU 39 H -0.01 0.33 -0.03 -0.55 8.37 8.11 2knjA1 LEU 39 HA -0.01 0.11 0.31 -0.75 4.35 4.01 2knjA1 LEU 39 HB2 -0.01 -0.09 -0.13 -0.04 1.64 1.37 2knjA1 LEU 39 HB3 -0.01 0.04 0.00 -0.04 1.64 1.63 2knjA1 LEU 39 HG -0.02 0.01 0.19 -0.04 1.64 1.78 2knjA1 LEU 39 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 2knjA1 LEU 39 HD23 -0.01 -0.07 -0.22 -0.04 0.89 0.55 2knjA1 ASN 40 H -0.01 0.01 -0.93 -0.55 8.53 7.05 2knjA1 ASN 40 HA -0.01 0.08 0.36 -0.75 4.76 4.43 2knjA1 ASN 40 HB2 -0.01 0.25 -0.22 -0.04 2.88 2.86 2knjA1 ASN 40 HB3 -0.01 0.06 0.06 -0.04 2.79 2.86 2knjA1 ASN 40 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 2knjA1 ASN 40 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.67 2knjA1 CYS 41 H -0.01 0.08 -0.30 -0.55 8.50 7.72 2knjA1 CYS 41 HA -0.01 0.18 0.54 -0.75 4.58 4.53 2knjA1 CYS 41 HB2 -0.01 -0.03 -0.03 -0.04 2.97 2.85 2knjA1 CYS 41 HB3 -0.01 -0.07 0.08 -0.04 2.97 2.93 2knjA1 LEU 42 H -0.01 0.20 -0.40 -0.55 8.37 7.62 2knjA1 LEU 42 HA -0.00 0.05 0.24 -0.75 4.35 3.89 2knjA1 LEU 42 HB2 -0.00 0.07 -0.12 -0.04 1.64 1.54 2knjA1 LEU 42 HB3 -0.00 0.17 0.32 -0.04 1.64 2.09 2knjA1 LEU 42 HG 0.00 -0.05 -0.19 -0.04 1.64 1.36 2knjA1 LEU 42 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 2knjA1 LEU 42 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2knjA1 ASN 43 H -0.00 0.85 -0.24 -0.55 8.53 8.59 2knjA1 ASN 43 HA 0.00 0.10 0.61 -0.75 4.76 4.72 2knjA1 ASN 43 HB2 0.00 0.11 0.11 -0.04 2.88 3.06 2knjA1 ASN 43 HB3 -0.00 0.12 0.15 -0.04 2.79 3.02 2knjA1 ASN 43 HD21 0.01 0.04 0.01 -0.04 7.03 7.04 2knjA1 ASN 43 HD22 0.01 0.12 0.05 -0.04 7.74 7.88 2knjA1 ARG 44 H 0.01 0.29 0.17 -0.55 8.46 8.37 2knjA1 ARG 44 HA -0.04 0.05 0.26 -0.75 4.34 3.86 2knjA1 ARG 44 HB2 0.02 0.08 0.06 -0.04 1.90 2.01 2knjA1 ARG 44 HB3 -0.09 -0.02 0.06 -0.04 1.80 1.71 2knjA1 ARG 44 HG2 0.09 0.06 -0.05 -0.04 1.67 1.73 2knjA1 ARG 44 HG3 0.03 -0.04 -0.07 -0.04 1.67 1.55 2knjA1 ARG 44 HD2 0.01 0.08 0.08 -0.04 3.22 3.35 2knjA1 ARG 44 HD3 0.03 0.01 0.04 -0.04 3.22 3.26 2knjA1 ALA 45 H 0.01 0.10 -0.32 -0.55 8.40 7.65 2knjA1 ALA 45 HA 0.07 0.14 0.50 -0.75 4.34 4.29 2knjA1 ALA 45 HB3 0.01 0.05 0.01 -0.04 1.41 1.45 2knjA1 CYS 46 H 0.00 0.20 -0.31 -0.55 8.50 7.84 2knjA1 CYS 46 HA 0.00 0.11 0.41 -0.75 4.58 4.35 2knjA1 CYS 46 HB2 -0.00 0.02 0.09 -0.04 2.97 3.03 2knjA1 CYS 46 HB3 -0.01 0.15 0.09 -0.04 2.97 3.16 2knjA1 ALA 47 H -0.02 0.23 -0.35 -0.55 8.40 7.71 2knjA1 ALA 47 HA -0.03 0.03 0.33 -0.75 4.34 3.92 2knjA1 ALA 47 HB3 -0.11 0.07 0.10 -0.04 1.41 1.43 2knjA1 TYR 48 H -0.04 0.69 -0.00 -0.55 8.29 8.39 2knjA1 TYR 48 HA -0.11 -0.03 0.33 -0.75 4.56 3.99 2knjA1 TYR 48 HB2 -0.14 0.12 0.19 -0.04 3.06 3.19 2knjA1 TYR 48 HB3 -0.10 0.06 -0.04 -0.04 2.98 2.85 2knjA1 TYR 48 HD2 -0.17 -0.02 0.00 -0.04 7.15 6.92 2knjA1 TYR 48 HE2 -0.18 0.01 -0.02 -0.04 6.85 6.61 2knjA1 ARG 49 H 0.06 0.66 -0.30 -0.55 8.46 8.33 2knjA1 ARG 49 HA 0.02 0.03 0.33 -0.75 4.34 3.97 2knjA1 ARG 49 HB2 0.01 -0.00 0.06 -0.04 1.90 1.92 2knjA1 ARG 49 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 2knjA1 ARG 49 HG2 -0.00 -0.01 -0.11 -0.04 1.67 1.51 2knjA1 ARG 49 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.55 2knjA1 ARG 49 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 2knjA1 ARG 49 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2knjA1 LYS 50 H 0.02 0.40 -0.40 -0.55 8.42 7.88 2knjA1 LYS 50 HA 0.01 0.12 0.58 -0.75 4.32 4.27 2knjA1 LYS 50 HB2 0.00 0.18 0.11 -0.04 1.87 2.11 2knjA1 LYS 50 HB3 0.01 -0.13 -0.00 -0.04 1.79 1.62 2knjA1 LYS 50 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.38 2knjA1 LYS 50 HG3 0.01 0.15 -0.04 -0.04 1.46 1.53 2knjA1 LYS 50 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 2knjA1 LYS 50 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 2knjA1 LYS 50 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2knjA1 LYS 50 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2knjA1 MET 51 H 0.04 0.50 -0.13 -0.55 8.47 8.34 2knjA1 MET 51 HA 0.04 -0.14 0.70 -0.75 4.52 4.38 2knjA1 MET 51 HB2 0.06 -0.23 0.12 -0.04 2.15 2.06 2knjA1 MET 51 HB3 0.12 0.26 0.13 -0.04 2.03 2.49 2knjA1 MET 51 HG2 0.08 0.13 -0.20 -0.04 2.63 2.60 2knjA1 MET 51 HG3 0.07 -0.09 0.07 -0.04 2.56 2.57 2knjA1 MET 51 HE3 0.26 0.03 -0.04 -0.04 2.10 2.31 2knjA1 CYS 52 H 0.05 0.45 -0.19 -0.55 8.50 8.26 2knjA1 CYS 52 HA 0.03 0.02 0.39 -0.75 4.58 4.26 2knjA1 CYS 52 HB2 0.01 -0.02 0.07 -0.04 2.97 2.99 2knjA1 CYS 52 HB3 0.01 0.13 0.14 -0.04 2.97 3.21 2knjA1 ALA 53 H 0.02 0.09 -0.64 -0.55 8.40 7.31 2knjA1 ALA 53 HA 0.00 0.03 0.57 -0.75 4.34 4.19 2knjA1 ALA 53 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 2knjA1 THR 54 H 0.01 0.75 0.15 -0.55 8.28 8.65 2knjA1 THR 54 HA 0.02 0.08 0.46 -0.75 4.39 4.20 2knjA1 THR 54 HB 0.01 0.13 -0.19 -0.04 4.32 4.23 2knjA1 THR 54 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.13 2knjA1 ASN 55 H 0.03 0.27 0.31 -0.55 8.53 8.59 2knjA1 ASN 55 HA 0.04 -0.18 0.45 -0.75 4.76 4.32 2knjA1 ASN 55 HB2 0.02 0.32 0.11 -0.04 2.88 3.29 2knjA1 ASN 55 HB3 0.03 -0.20 0.08 -0.04 2.79 2.65 2knjA1 ASN 55 HD21 0.03 0.02 -0.13 -0.04 7.03 6.91 2knjA1 ASN 55 HD22 0.02 0.10 -0.52 -0.04 7.74 7.30 2knjA1 ASN 56 H 0.03 -0.06 -0.03 -0.55 8.53 7.92 2knjA1 ASN 56 HA 0.01 0.18 0.42 -0.75 4.76 4.61 2knjA1 ASN 56 HB2 0.01 0.38 -0.35 -0.04 2.88 2.87 2knjA1 ASN 56 HB3 0.00 -0.19 -0.02 -0.04 2.79 2.54 2knjA1 ASN 56 HD21 -0.00 0.00 -0.08 -0.04 7.03 6.91 2knjA1 ASN 56 HD22 -0.00 0.04 -0.06 -0.04 7.74 7.67 2knjA1 LEU 57 H 0.00 0.26 0.07 -0.55 8.37 8.16 2knjA1 LEU 57 HA -0.01 0.21 0.27 -0.75 4.35 4.06 2knjA1 LEU 57 HB2 -0.04 -0.03 -0.05 -0.04 1.64 1.49 2knjA1 LEU 57 HB3 -0.05 0.03 0.03 -0.04 1.64 1.62 2knjA1 LEU 57 HG 0.01 -0.01 -0.49 -0.04 1.64 1.11 2knjA1 LEU 57 HD13 -0.50 -0.01 -0.14 -0.04 0.93 0.23 2knjA1 LEU 57 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 2knjA1 GLU 58 H 0.04 -0.02 -0.24 -0.55 8.60 7.83 2knjA1 GLU 58 HA 0.11 0.02 0.07 -0.75 4.29 3.74 2knjA1 GLU 58 HB2 0.09 0.11 -0.00 -0.04 2.09 2.25 2knjA1 GLU 58 HB3 0.13 0.04 0.03 -0.04 1.99 2.15 2knjA1 GLU 58 HG2 0.06 0.15 -0.01 -0.04 2.34 2.51 2knjA1 GLU 58 HG3 0.05 -0.28 0.06 -0.04 2.34 2.13 2knjA1 GLN 59 H 0.01 0.16 -0.75 -0.55 8.47 7.34 2knjA1 GLN 59 HA -0.00 0.09 0.29 -0.75 4.36 3.98 2knjA1 GLN 59 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.25 2knjA1 GLN 59 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2knjA1 GLN 59 HG2 0.00 0.01 -0.00 -0.04 2.40 2.37 2knjA1 GLN 59 HG3 0.01 -0.07 -0.01 -0.04 2.39 2.27 2knjA1 GLN 59 HE21 0.00 0.54 0.18 -0.04 6.97 7.65 2knjA1 GLN 59 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2knjA1 ALA 60 H -0.04 0.19 0.08 -0.55 8.40 8.09 2knjA1 ALA 60 HA -0.03 0.13 0.31 -0.75 4.34 3.99 2knjA1 ALA 60 HB3 -0.08 0.00 -0.06 -0.04 1.41 1.23 2knjA1 MET 61 H -0.10 0.18 -0.01 -0.55 8.47 7.99 2knjA1 MET 61 HA -0.39 -0.03 0.39 -0.75 4.52 3.73 2knjA1 MET 61 HB2 0.16 -0.08 -0.19 -0.04 2.15 2.01 2knjA1 MET 61 HB3 0.15 0.03 -0.21 -0.04 2.03 1.96 2knjA1 MET 61 HG2 0.05 0.19 -0.27 -0.04 2.63 2.56 2knjA1 MET 61 HG3 -0.05 0.15 -0.23 -0.04 2.56 2.38 2knjA1 MET 61 HE3 0.41 -0.01 -0.11 -0.04 2.10 2.36 2knjA1 SER 62 H -0.26 0.36 -0.50 -0.55 8.46 7.51 2knjA1 SER 62 HA -0.68 0.00 0.29 -0.75 4.49 3.35 2knjA1 SER 62 HB2 0.08 -0.15 0.06 -0.04 3.95 3.89 2knjA1 SER 62 HB3 -0.03 0.21 0.06 -0.04 3.93 4.13 2knjA1 VAL 63 H -0.14 0.26 -0.25 -0.55 8.24 7.56 2knjA1 VAL 63 HA -0.04 0.02 0.64 -0.75 4.13 4.00 2knjA1 VAL 63 HB 0.05 0.12 0.21 -0.04 2.12 2.46 2knjA1 VAL 63 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 2knjA1 VAL 63 HG23 -0.01 0.09 0.07 -0.04 0.95 1.06 2knjA1 TYR 64 H -0.05 0.40 -0.18 -0.55 8.29 7.91 2knjA1 TYR 64 HA -0.09 0.05 0.47 -0.75 4.56 4.23 2knjA1 TYR 64 HB2 -0.26 0.05 0.18 -0.04 3.06 3.00 2knjA1 TYR 64 HB3 -0.13 -0.12 -0.01 -0.04 2.98 2.68 2knjA1 TYR 64 HD2 -0.09 -0.01 -0.07 -0.04 7.15 6.94 2knjA1 TYR 64 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2knjA1 PHE 65 H -0.44 0.64 0.18 -0.55 8.34 8.17 2knjA1 PHE 65 HA 0.02 0.09 0.68 -0.75 4.62 4.66 2knjA1 PHE 65 HB2 0.02 -0.16 0.08 -0.04 3.15 3.05 2knjA1 PHE 65 HB3 -0.03 -0.11 0.03 -0.04 3.06 2.91 2knjA1 PHE 65 HD2 -0.10 -0.01 -0.46 -0.04 7.28 6.67 2knjA1 PHE 65 HE2 0.22 -0.03 -0.21 -0.04 7.38 7.32 2knjA1 PHE 65 HZ 0.24 -0.03 -0.23 -0.04 7.32 7.25 2knjA1 THR 66 H 0.23 -0.02 0.19 -0.55 8.28 8.12 2knjA1 THR 66 HA 0.17 0.41 0.82 -0.75 4.39 5.04 2knjA1 THR 66 HB 0.09 -0.10 0.20 -0.04 4.32 4.46 2knjA1 THR 66 HG23 0.06 0.07 0.02 -0.04 1.22 1.33 2knjA1 ASN 67 H 0.11 0.26 0.17 -0.55 8.53 8.52 2knjA1 ASN 67 HA 0.12 0.14 0.40 -0.75 4.76 4.66 2knjA1 ASN 67 HB2 0.05 0.06 0.03 -0.04 2.88 2.98 2knjA1 ASN 67 HB3 0.08 0.10 0.12 -0.04 2.79 3.06 2knjA1 ASN 67 HD21 0.04 0.04 -0.16 -0.04 7.03 6.90 2knjA1 ASN 67 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 2knjA1 GLU 68 H 0.06 0.13 -0.08 -0.55 8.60 8.16 2knjA1 GLU 68 HA 0.05 0.14 0.45 -0.75 4.29 4.18 2knjA1 GLU 68 HB2 0.10 0.07 -0.01 -0.04 2.09 2.20 2knjA1 GLU 68 HB3 0.06 0.08 0.09 -0.04 1.99 2.18 2knjA1 GLU 68 HG2 0.06 0.00 0.10 -0.04 2.34 2.46 2knjA1 GLU 68 HG3 0.06 -0.21 0.06 -0.04 2.34 2.22 2knjA1 GLN 69 H 0.05 0.03 -0.33 -0.55 8.47 7.67 2knjA1 GLN 69 HA -0.03 0.10 0.46 -0.75 4.36 4.14 2knjA1 GLN 69 HB2 0.09 -0.17 0.24 -0.04 2.15 2.27 2knjA1 GLN 69 HB3 -0.04 0.10 0.04 -0.04 2.02 2.08 2knjA1 GLN 69 HG2 0.03 0.09 0.13 -0.04 2.40 2.60 2knjA1 GLN 69 HG3 0.10 0.05 0.14 -0.04 2.39 2.64 2knjA1 GLN 69 HE21 -0.15 0.16 -0.16 -0.04 6.97 6.78 2knjA1 GLN 69 HE22 -0.08 -0.18 0.08 -0.04 7.69 7.47 2knjA1 ILE 70 H -0.18 0.53 -0.26 -0.55 8.25 7.80 2knjA1 ILE 70 HA -0.38 -0.03 0.56 -0.75 4.18 3.58 2knjA1 ILE 70 HB -1.93 -0.01 -0.07 -0.04 1.89 -0.16 2knjA1 ILE 70 HG12 0.10 -0.00 -0.08 -0.04 1.49 1.47 2knjA1 ILE 70 HG13 0.03 0.04 -0.03 -0.04 1.21 1.21 2knjA1 ILE 70 HG23 0.05 0.04 -0.03 -0.04 0.93 0.95 2knjA1 ILE 70 HD13 0.07 -0.04 -0.06 -0.04 0.88 0.80 2knjA1 LYS 71 H -0.04 0.32 -0.31 -0.55 8.42 7.84 2knjA1 LYS 71 HA 0.01 0.02 0.73 -0.75 4.32 4.34 2knjA1 LYS 71 HB2 0.05 0.20 0.26 -0.04 1.87 2.34 2knjA1 LYS 71 HB3 0.05 0.04 0.06 -0.04 1.79 1.90 2knjA1 LYS 71 HG2 0.00 0.26 0.08 -0.04 1.46 1.77 2knjA1 LYS 71 HG3 0.03 -0.11 0.01 -0.04 1.46 1.36 2knjA1 LYS 71 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2knjA1 LYS 71 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2knjA1 LYS 71 HE2 -0.11 -0.01 0.13 -0.04 2.99 2.96 2knjA1 LYS 71 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 2knjA1 GLU 72 H -0.02 0.40 -0.06 -0.55 8.60 8.37 2knjA1 GLU 72 HA -0.03 0.18 0.55 -0.75 4.29 4.24 2knjA1 GLU 72 HB2 -0.11 0.14 0.35 -0.04 2.09 2.44 2knjA1 GLU 72 HB3 -0.17 0.08 0.14 -0.04 1.99 2.00 2knjA1 GLU 72 HG2 -0.60 -0.05 0.13 -0.04 2.34 1.78 2knjA1 GLU 72 HG3 -0.10 0.22 0.23 -0.04 2.34 2.64 2knjA1 ILE 73 H -0.04 0.49 0.08 -0.55 8.25 8.23 2knjA1 ILE 73 HA 0.08 0.02 0.39 -0.75 4.18 3.91 2knjA1 ILE 73 HB 0.34 0.07 -0.04 -0.04 1.89 2.21 2knjA1 ILE 73 HG12 -0.02 -0.09 0.12 -0.04 1.49 1.46 2knjA1 ILE 73 HG13 -0.15 0.29 0.21 -0.04 1.21 1.51 2knjA1 ILE 73 HG23 0.42 -0.02 0.07 -0.04 0.93 1.36 2knjA1 ILE 73 HD13 -0.22 -0.04 -0.11 -0.04 0.88 0.47 2knjA1 HIS 74 H 0.11 0.28 -0.81 -0.55 8.41 7.44 2knjA1 HIS 74 HA -0.09 0.01 0.59 -0.75 4.63 4.38 2knjA1 HIS 74 HB2 -0.01 0.08 0.22 -0.04 3.26 3.51 2knjA1 HIS 74 HB3 -0.01 0.32 0.33 -0.04 3.20 3.80 2knjA1 HIS 74 HD2 -0.06 -0.01 0.01 -0.04 6.97 6.86 2knjA1 HIS 74 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.62 2knjA1 ASP 75 H 0.10 0.67 0.08 -0.55 8.40 8.70 2knjA1 ASP 75 HA -0.22 0.01 0.47 -0.75 4.63 4.13 2knjA1 ASP 75 HB2 0.09 0.30 -0.02 -0.04 2.71 3.03 2knjA1 ASP 75 HB3 0.04 -0.03 0.05 -0.04 2.70 2.73 2knjA1 ALA 76 H -0.00 0.59 -0.24 -0.55 8.40 8.20 2knjA1 ALA 76 HA -0.00 -0.19 -0.14 -0.75 4.34 3.25 2knjA1 ALA 76 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2knjA1 ALA 77 H -0.07 0.55 -0.23 -0.55 8.40 8.11 2knjA1 ALA 77 HA -0.02 0.54 0.50 -0.75 4.34 4.60 2knjA1 ALA 77 HB3 -0.10 -0.04 0.11 -0.04 1.41 1.34 2knjA1 THR 78 H -0.25 0.35 -0.19 -0.55 8.28 7.65 2knjA1 THR 78 HA -0.21 0.12 0.77 -0.75 4.39 4.33 2knjA1 THR 78 HB -0.38 0.02 0.11 -0.04 4.32 4.03 2knjA1 THR 78 HG23 -0.20 -0.02 -0.10 -0.04 1.22 0.86 2knjA1 ALA 79 H -0.15 0.33 -0.09 -0.55 8.40 7.94 2knjA1 ALA 79 HA -0.12 0.12 0.64 -0.75 4.34 4.23 2knjA1 ALA 79 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 2knjA1 CYS 80 H -0.07 0.03 -0.56 -0.55 8.50 7.35 2knjA1 CYS 80 HA -0.02 0.34 0.46 -0.75 4.58 4.61 2knjA1 CYS 80 HB2 -0.01 -0.05 0.31 -0.04 2.97 3.18 2knjA1 CYS 80 HB3 -0.02 -0.06 0.15 -0.04 2.97 3.01 2knjA1 ASP 81 H -0.01 0.27 0.11 -0.55 8.40 8.22 2knjA1 ASP 81 HA 0.03 0.15 0.79 -0.75 4.63 4.84 2knjA1 ASP 81 HB2 0.04 0.24 -0.40 -0.04 2.71 2.54 2knjA1 ASP 81 HB3 0.07 0.02 -0.01 -0.04 2.70 2.74 2knjA1 PRO 82 HA -0.01 0.18 0.35 -0.51 4.44 4.46 2knjA1 PRO 82 HB2 -0.00 0.04 -0.14 -0.04 2.28 2.13 2knjA1 PRO 82 HB3 0.02 -0.09 -0.01 -0.04 2.02 1.90 2knjA1 PRO 82 HG2 0.01 0.25 -0.30 -0.04 2.03 1.95 2knjA1 PRO 82 HG3 0.02 0.06 -0.13 -0.04 2.03 1.93 2knjA1 PRO 82 HD2 0.00 0.08 0.06 -0.04 3.68 3.79 2knjA1 PRO 82 HD3 0.01 0.34 -0.02 -0.04 3.65 3.94 2knjA1 GLU 83 H -0.00 -0.06 -0.30 -0.55 8.60 7.69 2knjA1 GLU 83 HA -0.04 0.23 0.85 -0.75 4.29 4.57 2knjA1 GLU 83 HB2 -0.01 -0.02 0.00 -0.04 2.09 2.02 2knjA1 GLU 83 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.89 2knjA1 GLU 83 HG2 -0.01 0.04 -0.13 -0.04 2.34 2.19 2knjA1 GLU 83 HG3 -0.01 -0.04 -0.31 -0.04 2.34 1.94 2knjA1 ALA 84 H -0.02 -0.07 -0.06 -0.55 8.40 7.71 2knjA1 ALA 84 HA -0.16 0.09 0.29 -0.75 4.34 3.81 2knjA1 ALA 84 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 2knjA1 HIS 85 H 0.06 0.18 -0.23 -0.55 8.41 7.87 2knjA1 HIS 85 HA 0.10 0.19 0.82 -0.75 4.63 4.98 2knjA1 HIS 85 HB2 0.07 -0.03 -0.22 -0.04 3.26 3.04 2knjA1 HIS 85 HB3 0.03 0.06 -0.34 -0.04 3.20 2.90 2knjA1 HIS 85 HD2 -0.07 0.03 -0.04 -0.04 6.97 6.85 2knjA1 HIS 85 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 2knjA1 HIS 86 H 0.33 0.19 0.06 -0.55 8.41 8.45 2knjA1 HIS 86 HA 0.05 0.13 0.67 -0.75 4.63 4.73 2knjA1 HIS 86 HB2 0.04 0.00 0.08 -0.04 3.26 3.34 2knjA1 HIS 86 HB3 0.03 -0.02 -0.01 -0.04 3.20 3.16 2knjA1 HIS 86 HD2 0.02 -0.06 -0.01 -0.04 6.97 6.88 2knjA1 HIS 86 HE1 0.00 0.07 -0.05 -0.04 7.75 7.72 2knjA1 GLU 87 H 0.18 0.14 -0.07 -0.55 8.60 8.30 2knjA1 GLU 87 HA 0.13 0.11 0.45 -0.75 4.29 4.23 2knjA1 GLU 87 HB2 0.07 0.00 0.01 -0.04 2.09 2.13 2knjA1 GLU 87 HB3 0.06 -0.01 -0.07 -0.04 1.99 1.94 2knjA1 GLU 87 HG2 0.06 0.05 0.05 -0.04 2.34 2.46 2knjA1 GLU 87 HG3 0.10 -0.02 -0.59 -0.04 2.34 1.80 2knjA1 HIS 88 H 0.12 0.15 0.02 -0.55 8.41 8.16 2knjA1 HIS 88 HA -0.36 0.19 0.71 -0.75 4.63 4.41 2knjA1 HIS 88 HB2 -0.19 0.06 0.04 -0.04 3.26 3.13 2knjA1 HIS 88 HB3 -0.12 -0.04 0.04 -0.04 3.20 3.03 2knjA1 HIS 88 HD2 -0.22 -0.19 -0.44 -0.04 6.97 6.08 2knjA1 HIS 88 HE1 -0.13 0.03 -0.02 -0.04 7.75 7.57 2knjA1 ASP 89 H 0.10 0.04 -0.02 -0.55 8.40 7.97 2knjA1 ASP 89 HA 0.08 0.02 0.32 -0.75 4.63 4.30 2knjA1 ASP 89 HB2 0.06 -0.05 -0.23 -0.04 2.71 2.46 2knjA1 ASP 89 HB3 -0.01 0.23 -0.29 -0.04 2.70 2.59 2knjA1 HIS 90 H -0.41 0.85 0.34 -0.55 8.41 8.64 2knjA1 HIS 90 HA 0.06 0.23 0.74 -0.75 4.63 4.91 2knjA1 HIS 90 HB2 0.02 0.01 0.05 -0.04 3.26 3.29 2knjA1 HIS 90 HB3 0.02 0.00 -0.08 -0.04 3.20 3.09 2knjA1 HIS 90 HD2 -0.04 -0.02 0.04 -0.04 6.97 6.91 2knjA1 HIS 90 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66