============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 2 0.900 -10.477 52.273 19.519 -99.200 -91.000 TYR 7 0.840 -2.396 55.912 14.004 -99.200 -91.000 PHE 12 1.000 -0.302 55.215 9.091 -99.200 -91.000 HIS 36 0.900 -2.164 50.005 15.233 -99.200 -91.000 PHE 37 1.000 1.894 50.116 7.372 -99.200 -91.000 HIS 43 0.900 -1.921 48.569 -0.344 -99.200 -91.000 TYR 51 0.840 9.526 45.346 7.145 -99.200 -91.000 TYR 52 0.840 10.011 41.537 1.256 -99.200 -91.000 TRP 71 1.040 -4.909 50.899 -2.189 -99.200 -91.000 TRP6 71 1.020 -6.191 50.283 -0.310 -99.200 -91.000 PHE 80 1.000 -2.977 59.425 7.197 -99.200 -91.000 HIS 86 0.900 2.222 75.550 20.162 -99.200 -91.000 HIS 87 0.900 -0.942 78.308 14.032 -99.200 -91.000 HIS 88 0.900 6.224 77.770 18.223 -99.200 -91.000 HIS 89 0.900 5.763 84.047 18.301 -99.200 -91.000 HIS 90 0.900 -2.441 85.657 20.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vloA1 LYS 4 HA 0.03 -0.02 0.17 -0.75 4.32 3.75 2vloA1 LYS 4 HB2 -0.23 0.01 -0.02 -0.04 1.87 1.59 2vloA1 LYS 4 HB3 -0.19 -0.01 0.03 -0.04 1.79 1.58 2vloA1 LYS 4 HG2 -0.28 0.01 0.05 -0.04 1.46 1.19 2vloA1 LYS 4 HG3 -0.89 -0.05 0.03 -0.04 1.46 0.52 2vloA1 LYS 4 HD2 -0.30 -0.00 -0.01 -0.04 1.69 1.34 2vloA1 LYS 4 HD3 -0.27 0.01 -0.03 -0.04 1.68 1.35 2vloA1 LYS 4 HE2 -0.13 0.00 0.01 -0.04 2.99 2.84 2vloA1 LYS 4 HE3 -0.08 0.00 -0.00 -0.04 2.99 2.86 2vloA1 HIS 5 H -0.11 0.07 0.09 -0.55 8.41 7.92 2vloA1 HIS 5 HA 0.10 0.19 0.55 -0.75 4.63 4.72 2vloA1 HIS 5 HB2 0.04 -0.03 0.07 -0.04 3.26 3.31 2vloA1 HIS 5 HB3 0.05 0.01 0.05 -0.04 3.20 3.26 2vloA1 HIS 5 HD2 0.05 0.07 -0.14 -0.04 6.97 6.89 2vloA1 HIS 5 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2vloA1 SER 6 H 0.15 0.19 0.10 -0.55 8.46 8.36 2vloA1 SER 6 HA 0.10 0.27 0.54 -0.75 4.49 4.66 2vloA1 SER 6 HB2 0.05 0.07 0.16 -0.04 3.95 4.18 2vloA1 SER 6 HB3 0.09 0.11 -0.24 -0.04 3.93 3.84 2vloA1 ILE 7 H 0.01 0.33 0.16 -0.55 8.25 8.20 2vloA1 ILE 7 HA 0.21 0.08 0.26 -0.75 4.18 3.98 2vloA1 ILE 7 HB -0.17 0.28 0.05 -0.04 1.89 2.02 2vloA1 ILE 7 HG12 -0.35 -0.07 -0.02 -0.04 1.49 1.00 2vloA1 ILE 7 HG13 -0.51 -0.05 -0.06 -0.04 1.21 0.55 2vloA1 ILE 7 HG23 -0.21 0.01 -0.18 -0.04 0.93 0.51 2vloA1 ILE 7 HD13 -0.79 0.02 -0.15 -0.04 0.88 -0.09 2vloA1 SER 8 H 0.03 0.05 -0.29 -0.55 8.46 7.71 2vloA1 SER 8 HA 0.04 0.29 0.48 -0.75 4.49 4.55 2vloA1 SER 8 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2vloA1 SER 8 HB3 -0.02 0.01 0.00 -0.04 3.93 3.88 2vloA1 ASP 9 H 0.12 0.33 -0.51 -0.55 8.40 7.79 2vloA1 ASP 9 HA 0.03 0.10 0.71 -0.75 4.63 4.71 2vloA1 ASP 9 HB2 0.03 0.25 0.09 -0.04 2.71 3.04 2vloA1 ASP 9 HB3 -0.09 0.02 0.11 -0.04 2.70 2.70 2vloA1 TYR 10 H 0.33 0.50 -0.26 -0.55 8.29 8.31 2vloA1 TYR 10 HA 0.12 0.10 0.85 -0.75 4.56 4.88 2vloA1 TYR 10 HB2 0.29 0.19 0.13 -0.04 3.06 3.63 2vloA1 TYR 10 HB3 0.28 0.03 -0.10 -0.04 2.98 3.15 2vloA1 TYR 10 HD2 0.19 -0.07 -0.18 -0.04 7.15 7.06 2vloA1 TYR 10 HE2 0.20 0.02 -0.16 -0.04 6.85 6.87 2vloA1 THR 11 H 0.13 0.10 0.12 -0.55 8.28 8.08 2vloA1 THR 11 HA 0.13 0.51 0.77 -0.75 4.39 5.05 2vloA1 THR 11 HB 0.02 -0.07 0.10 -0.04 4.32 4.33 2vloA1 THR 11 HG23 0.04 0.06 -0.16 -0.04 1.22 1.12 2vloA1 GLU 12 H -0.10 0.26 0.15 -0.55 8.60 8.36 2vloA1 GLU 12 HA -1.30 0.14 0.35 -0.75 4.29 2.72 2vloA1 GLU 12 HB2 -0.31 0.08 0.14 -0.04 2.09 1.96 2vloA1 GLU 12 HB3 -0.16 -0.03 0.13 -0.04 1.99 1.89 2vloA1 GLU 12 HG2 -0.18 -0.03 -0.08 -0.04 2.34 2.00 2vloA1 GLU 12 HG3 -0.54 0.02 0.05 -0.04 2.34 1.83 2vloA1 ALA 13 H -0.07 0.09 -0.12 -0.55 8.40 7.75 2vloA1 ALA 13 HA -0.04 0.09 0.38 -0.75 4.34 4.02 2vloA1 ALA 13 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2vloA1 GLU 14 H 0.05 0.06 -0.22 -0.55 8.60 7.95 2vloA1 GLU 14 HA 0.09 0.06 0.45 -0.75 4.29 4.13 2vloA1 GLU 14 HB2 0.27 0.05 0.15 -0.04 2.09 2.52 2vloA1 GLU 14 HB3 0.30 0.07 0.02 -0.04 1.99 2.34 2vloA1 GLU 14 HG2 0.04 0.04 0.06 -0.04 2.34 2.45 2vloA1 GLU 14 HG3 0.05 -0.10 0.07 -0.04 2.34 2.32 2vloA1 PHE 15 H 0.14 0.46 -0.30 -0.55 8.34 8.08 2vloA1 PHE 15 HA -0.12 0.05 0.37 -0.75 4.62 4.17 2vloA1 PHE 15 HB2 -0.06 0.09 0.01 -0.04 3.15 3.15 2vloA1 PHE 15 HB3 -0.36 0.02 0.08 -0.04 3.06 2.76 2vloA1 PHE 15 HD2 -0.48 -0.01 -0.07 -0.04 7.28 6.68 2vloA1 PHE 15 HE2 -0.11 0.02 -0.06 -0.04 7.38 7.19 2vloA1 PHE 15 HZ -0.33 0.04 -0.03 -0.04 7.32 6.95 2vloA1 LEU 16 H -0.01 0.61 -0.02 -0.55 8.37 8.40 2vloA1 LEU 16 HA -0.05 -0.01 0.49 -0.75 4.35 4.02 2vloA1 LEU 16 HB2 -0.03 -0.00 0.10 -0.04 1.64 1.67 2vloA1 LEU 16 HB3 -0.03 0.15 0.18 -0.04 1.64 1.90 2vloA1 LEU 16 HG -0.03 0.01 -0.19 -0.04 1.64 1.39 2vloA1 LEU 16 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2vloA1 LEU 16 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2vloA1 GLN 17 H -0.01 0.50 -0.19 -0.55 8.47 8.23 2vloA1 GLN 17 HA -0.03 -0.00 0.42 -0.75 4.36 3.99 2vloA1 GLN 17 HB2 0.03 0.13 0.21 -0.04 2.15 2.48 2vloA1 GLN 17 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 2vloA1 GLN 17 HG2 -0.00 0.08 0.04 -0.04 2.40 2.48 2vloA1 GLN 17 HG3 0.01 -0.04 0.00 -0.04 2.39 2.32 2vloA1 GLN 17 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2vloA1 GLN 17 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2vloA1 LEU 18 H -0.03 0.57 -0.07 -0.55 8.37 8.29 2vloA1 LEU 18 HA -0.03 0.00 0.46 -0.75 4.35 4.03 2vloA1 LEU 18 HB2 0.07 0.00 0.10 -0.04 1.64 1.77 2vloA1 LEU 18 HB3 -0.37 0.11 0.19 -0.04 1.64 1.53 2vloA1 LEU 18 HG -0.22 -0.01 -0.36 -0.04 1.64 1.01 2vloA1 LEU 18 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 2vloA1 LEU 18 HD23 -0.23 0.00 -0.06 -0.04 0.89 0.56 2vloA1 VAL 19 H -0.31 0.68 -0.02 -0.55 8.24 8.05 2vloA1 VAL 19 HA -0.31 0.02 0.47 -0.75 4.13 3.56 2vloA1 VAL 19 HB -0.16 0.03 0.16 -0.04 2.12 2.12 2vloA1 VAL 19 HG13 -0.18 -0.01 -0.04 -0.04 0.97 0.70 2vloA1 VAL 19 HG23 -0.31 0.03 -0.01 -0.04 0.95 0.62 2vloA1 THR 20 H -0.11 0.64 -0.10 -0.55 8.28 8.15 2vloA1 THR 20 HA -0.09 -0.02 0.49 -0.75 4.39 4.01 2vloA1 THR 20 HB -0.05 0.13 0.15 -0.04 4.32 4.50 2vloA1 THR 20 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.10 2vloA1 THR 21 H -0.07 0.58 -0.19 -0.55 8.28 8.05 2vloA1 THR 21 HA -0.04 -0.02 0.45 -0.75 4.39 4.03 2vloA1 THR 21 HB -0.05 0.22 0.20 -0.04 4.32 4.66 2vloA1 THR 21 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 2vloA1 ILE 22 H -0.11 0.49 -0.17 -0.55 8.25 7.91 2vloA1 ILE 22 HA -0.05 -0.03 0.43 -0.75 4.18 3.77 2vloA1 ILE 22 HB -0.25 0.12 0.19 -0.04 1.89 1.90 2vloA1 ILE 22 HG12 -0.04 -0.07 -0.07 -0.04 1.49 1.27 2vloA1 ILE 22 HG13 -0.07 0.06 0.02 -0.04 1.21 1.17 2vloA1 ILE 22 HG23 -0.17 -0.01 -0.12 -0.04 0.93 0.58 2vloA1 ILE 22 HD13 -0.18 0.01 -0.13 -0.04 0.88 0.53 2vloA1 CYS 23 H -0.16 0.63 -0.04 -0.55 8.50 8.38 2vloA1 CYS 23 HA -0.19 0.04 0.32 -0.75 4.58 3.99 2vloA1 CYS 23 HB2 -0.12 0.00 0.20 -0.04 2.97 3.01 2vloA1 CYS 23 HB3 -0.12 -0.03 0.04 -0.04 2.97 2.81 2vloA1 ASN 24 H -0.07 0.49 -0.26 -0.55 8.53 8.15 2vloA1 ASN 24 HA -0.03 0.10 0.63 -0.75 4.76 4.70 2vloA1 ASN 24 HB2 -0.04 0.09 0.10 -0.04 2.88 2.99 2vloA1 ASN 24 HB3 -0.03 -0.05 0.10 -0.04 2.79 2.77 2vloA1 ASN 24 HD21 -0.03 -0.08 0.01 -0.04 7.03 6.89 2vloA1 ASN 24 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 2vloA1 ALA 25 H -0.02 0.43 -0.52 -0.55 8.40 7.75 2vloA1 ALA 25 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 2vloA1 ALA 25 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2vloA1 ASP 26 H -0.02 0.60 -0.06 -0.55 8.40 8.38 2vloA1 ASP 26 HA -0.01 0.15 0.40 -0.75 4.63 4.42 2vloA1 ASP 26 HB2 -0.02 -0.03 0.20 -0.04 2.71 2.82 2vloA1 ASP 26 HB3 -0.01 -0.05 0.16 -0.04 2.70 2.75 2vloA1 THR 27 H -0.01 0.66 0.01 -0.55 8.28 8.39 2vloA1 THR 27 HA -0.00 0.16 0.81 -0.75 4.39 4.60 2vloA1 THR 27 HB 0.00 -0.18 0.06 -0.04 4.32 4.17 2vloA1 THR 27 HG23 0.00 0.01 -0.38 -0.04 1.22 0.81 2vloA1 SER 28 H -0.00 0.11 0.14 -0.55 8.46 8.16 2vloA1 SER 28 HA -0.00 0.28 0.91 -0.75 4.49 4.92 2vloA1 SER 28 HB2 -0.00 0.02 0.15 -0.04 3.95 4.07 2vloA1 SER 28 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 2vloA1 SER 29 H -0.00 0.16 -0.02 -0.55 8.46 8.06 2vloA1 SER 29 HA -0.00 0.23 0.53 -0.75 4.49 4.49 2vloA1 SER 29 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 2vloA1 SER 29 HB3 -0.00 0.20 -0.15 -0.04 3.93 3.94 2vloA1 GLU 30 H -0.01 0.24 0.14 -0.55 8.60 8.43 2vloA1 GLU 30 HA -0.01 0.16 0.59 -0.75 4.29 4.28 2vloA1 GLU 30 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 2vloA1 GLU 30 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 2vloA1 GLU 30 HG2 -0.01 -0.04 -0.21 -0.04 2.34 2.04 2vloA1 GLU 30 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 2vloA1 GLU 31 H -0.00 0.13 -0.05 -0.55 8.60 8.14 2vloA1 GLU 31 HA 0.00 0.10 0.41 -0.75 4.29 4.05 2vloA1 GLU 31 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 2vloA1 GLU 31 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 2vloA1 GLU 31 HG2 0.01 0.01 -0.13 -0.04 2.34 2.19 2vloA1 GLU 31 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2vloA1 GLU 32 H 0.00 0.07 -0.38 -0.55 8.60 7.75 2vloA1 GLU 32 HA 0.01 0.09 0.35 -0.75 4.29 3.99 2vloA1 GLU 32 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 2vloA1 GLU 32 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 2vloA1 GLU 32 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 2vloA1 GLU 32 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2vloA1 LEU 33 H 0.01 0.34 -0.14 -0.55 8.37 8.03 2vloA1 LEU 33 HA 0.02 0.05 0.42 -0.75 4.35 4.09 2vloA1 LEU 33 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 2vloA1 LEU 33 HB3 0.00 0.07 0.18 -0.04 1.64 1.86 2vloA1 LEU 33 HG 0.03 -0.03 -0.16 -0.04 1.64 1.44 2vloA1 LEU 33 HD13 0.03 0.01 0.06 -0.04 0.93 0.99 2vloA1 LEU 33 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2vloA1 VAL 34 H 0.01 0.62 -0.06 -0.55 8.24 8.26 2vloA1 VAL 34 HA 0.02 0.03 0.49 -0.75 4.13 3.92 2vloA1 VAL 34 HB 0.01 0.08 0.13 -0.04 2.12 2.30 2vloA1 VAL 34 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2vloA1 VAL 34 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 2vloA1 LYS 35 H 0.03 0.61 -0.09 -0.55 8.42 8.41 2vloA1 LYS 35 HA 0.06 0.01 0.52 -0.75 4.32 4.15 2vloA1 LYS 35 HB2 0.03 0.08 0.14 -0.04 1.87 2.07 2vloA1 LYS 35 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 2vloA1 LYS 35 HG2 0.03 -0.03 0.03 -0.04 1.46 1.46 2vloA1 LYS 35 HG3 0.02 0.11 0.07 -0.04 1.46 1.63 2vloA1 LYS 35 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 2vloA1 LYS 35 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2vloA1 LYS 35 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2vloA1 LYS 35 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2vloA1 LEU 36 H 0.05 0.45 -0.27 -0.55 8.37 8.05 2vloA1 LEU 36 HA 0.13 0.04 0.44 -0.75 4.35 4.21 2vloA1 LEU 36 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 2vloA1 LEU 36 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.59 2vloA1 LEU 36 HG 0.03 0.12 0.02 -0.04 1.64 1.77 2vloA1 LEU 36 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2vloA1 LEU 36 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 2vloA1 VAL 37 H 0.08 0.55 -0.12 -0.55 8.24 8.20 2vloA1 VAL 37 HA 0.09 0.02 0.48 -0.75 4.13 3.96 2vloA1 VAL 37 HB 0.09 0.11 0.23 -0.04 2.12 2.50 2vloA1 VAL 37 HG13 0.15 -0.02 -0.04 -0.04 0.97 1.01 2vloA1 VAL 37 HG23 0.12 0.05 0.05 -0.04 0.95 1.13 2vloA1 THR 38 H 0.11 0.55 -0.11 -0.55 8.28 8.29 2vloA1 THR 38 HA 0.11 -0.03 0.33 -0.75 4.39 4.04 2vloA1 THR 38 HB 0.10 0.13 0.15 -0.04 4.32 4.66 2vloA1 THR 38 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 2vloA1 HIS 39 H 0.23 0.48 -0.27 -0.55 8.41 8.30 2vloA1 HIS 39 HA 0.10 0.02 0.39 -0.75 4.63 4.39 2vloA1 HIS 39 HB2 0.10 0.03 0.12 -0.04 3.26 3.46 2vloA1 HIS 39 HB3 0.11 0.09 0.17 -0.04 3.20 3.53 2vloA1 HIS 39 HD2 0.16 -0.01 -0.08 -0.04 6.97 6.99 2vloA1 HIS 39 HE1 0.24 0.21 -0.10 -0.04 7.75 8.06 2vloA1 PHE 40 H 0.27 0.73 -0.11 -0.55 8.34 8.67 2vloA1 PHE 40 HA -0.08 -0.03 0.44 -0.75 4.62 4.19 2vloA1 PHE 40 HB2 -0.08 -0.01 0.08 -0.04 3.15 3.11 2vloA1 PHE 40 HB3 -0.00 0.17 0.22 -0.04 3.06 3.41 2vloA1 PHE 40 HD2 -0.15 0.01 -0.13 -0.04 7.28 6.98 2vloA1 PHE 40 HE2 0.00 0.02 -0.15 -0.04 7.38 7.21 2vloA1 PHE 40 HZ -0.03 0.00 -0.13 -0.04 7.32 7.12 2vloA1 GLU 41 H 0.21 0.59 -0.16 -0.55 8.60 8.69 2vloA1 GLU 41 HA -0.12 -0.06 0.38 -0.75 4.29 3.74 2vloA1 GLU 41 HB2 0.07 0.20 0.12 -0.04 2.09 2.44 2vloA1 GLU 41 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 2vloA1 GLU 41 HG2 0.18 -0.21 -0.09 -0.04 2.34 2.18 2vloA1 GLU 41 HG3 0.23 0.31 -0.04 -0.04 2.34 2.80 2vloA1 GLU 42 H 0.01 0.52 -0.17 -0.55 8.60 8.42 2vloA1 GLU 42 HA -0.00 0.00 0.46 -0.75 4.29 4.00 2vloA1 GLU 42 HB2 0.05 0.11 0.16 -0.04 2.09 2.38 2vloA1 GLU 42 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 2vloA1 GLU 42 HG2 0.05 -0.05 0.03 -0.04 2.34 2.32 2vloA1 GLU 42 HG3 0.06 0.09 0.06 -0.04 2.34 2.50 2vloA1 MET 43 H -0.16 0.57 -0.12 -0.55 8.47 8.22 2vloA1 MET 43 HA -0.05 -0.02 0.52 -0.75 4.52 4.21 2vloA1 MET 43 HB2 -0.11 0.08 0.12 -0.04 2.15 2.20 2vloA1 MET 43 HB3 -0.11 -0.11 -0.09 -0.04 2.03 1.68 2vloA1 MET 43 HG2 -0.58 0.25 -0.08 -0.04 2.63 2.18 2vloA1 MET 43 HG3 -0.21 -0.07 -0.15 -0.04 2.56 2.09 2vloA1 MET 43 HE3 0.09 0.07 -0.30 -0.04 2.10 1.91 2vloA1 THR 44 H -0.31 0.61 -0.00 -0.55 8.28 8.03 2vloA1 THR 44 HA -0.21 0.05 0.37 -0.75 4.39 3.84 2vloA1 THR 44 HB -0.22 -0.04 0.07 -0.04 4.32 4.09 2vloA1 THR 44 HG23 -0.77 0.09 0.02 -0.04 1.22 0.51 2vloA1 GLU 45 H -0.10 0.43 -0.31 -0.55 8.60 8.07 2vloA1 GLU 45 HA -0.02 0.06 0.25 -0.75 4.29 3.83 2vloA1 GLU 45 HB2 0.16 0.17 0.04 -0.04 2.09 2.42 2vloA1 GLU 45 HB3 0.11 -0.08 0.19 -0.04 1.99 2.16 2vloA1 GLU 45 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 2vloA1 GLU 45 HG3 -0.00 0.15 -0.29 -0.04 2.34 2.15 2vloA1 HIS 46 H -0.19 -0.03 -0.49 -0.55 8.41 7.16 2vloA1 HIS 46 HA -1.39 0.18 0.40 -0.75 4.63 3.08 2vloA1 HIS 46 HB2 -0.63 0.08 -0.01 -0.04 3.26 2.67 2vloA1 HIS 46 HB3 -0.39 -0.10 0.02 -0.04 3.20 2.68 2vloA1 HIS 46 HD2 -0.87 0.06 -0.01 -0.04 6.97 6.10 2vloA1 HIS 46 HE1 -0.29 0.02 -0.02 -0.04 7.75 7.41 2vloA1 PRO 47 HA -0.05 0.12 0.40 -0.51 4.44 4.40 2vloA1 PRO 47 HB2 -0.04 0.00 0.00 -0.04 2.28 2.20 2vloA1 PRO 47 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2vloA1 PRO 47 HG2 -0.09 0.02 0.08 -0.04 2.03 2.00 2vloA1 PRO 47 HG3 0.02 0.10 0.11 -0.04 2.03 2.21 2vloA1 PRO 47 HD2 -1.47 0.03 0.19 -0.04 3.68 2.39 2vloA1 PRO 47 HD3 -0.89 0.27 0.27 -0.04 3.65 3.25 2vloA1 SER 48 H 0.42 0.09 -0.30 -0.55 8.46 8.13 2vloA1 SER 48 HA 0.03 0.15 0.44 -0.75 4.49 4.36 2vloA1 SER 48 HB2 -0.17 0.01 -0.12 -0.04 3.95 3.63 2vloA1 SER 48 HB3 -0.01 -0.03 -0.00 -0.04 3.93 3.85 2vloA1 GLY 49 H 0.00 0.41 -0.45 -0.55 8.43 7.84 2vloA1 GLY 49 HA2 0.04 0.11 0.27 -0.51 4.01 3.92 2vloA1 GLY 49 HA3 0.06 0.02 0.32 -0.51 4.01 3.90 2vloA1 SER 50 H 0.12 0.17 0.16 -0.55 8.46 8.36 2vloA1 SER 50 HA 0.19 0.06 0.29 -0.75 4.49 4.27 2vloA1 SER 50 HB2 0.30 0.00 0.09 -0.04 3.95 4.30 2vloA1 SER 50 HB3 0.17 0.01 0.09 -0.04 3.93 4.16 2vloA1 ASP 51 H 0.10 0.53 -0.29 -0.55 8.40 8.19 2vloA1 ASP 51 HA 0.27 -0.06 0.37 -0.75 4.63 4.46 2vloA1 ASP 51 HB2 0.05 0.14 0.05 -0.04 2.71 2.90 2vloA1 ASP 51 HB3 0.10 0.14 -0.02 -0.04 2.70 2.88 2vloA1 LEU 52 H 0.02 0.46 -0.42 -0.55 8.37 7.88 2vloA1 LEU 52 HA -0.08 0.01 0.28 -0.75 4.35 3.80 2vloA1 LEU 52 HB2 0.18 0.05 -0.05 -0.04 1.64 1.78 2vloA1 LEU 52 HB3 0.04 -0.02 -0.08 -0.04 1.64 1.54 2vloA1 LEU 52 HG -0.29 0.05 -0.11 -0.04 1.64 1.25 2vloA1 LEU 52 HD13 -0.35 -0.01 -0.07 -0.04 0.93 0.46 2vloA1 LEU 52 HD23 -0.52 -0.01 -0.08 -0.04 0.89 0.25 2vloA1 ILE 53 H -0.11 0.32 -0.36 -0.55 8.25 7.54 2vloA1 ILE 53 HA -0.33 0.13 0.65 -0.75 4.18 3.88 2vloA1 ILE 53 HB -0.60 0.07 0.09 -0.04 1.89 1.41 2vloA1 ILE 53 HG12 -0.64 0.00 -0.07 -0.04 1.49 0.74 2vloA1 ILE 53 HG13 -0.63 -0.08 -0.16 -0.04 1.21 0.30 2vloA1 ILE 53 HG23 -1.09 -0.01 -0.15 -0.04 0.93 -0.35 2vloA1 ILE 53 HD13 -1.07 -0.01 -0.03 -0.04 0.88 -0.28 2vloA1 TYR 54 H -0.01 0.26 0.03 -0.55 8.29 8.02 2vloA1 TYR 54 HA -0.25 0.18 0.62 -0.75 4.56 4.35 2vloA1 TYR 54 HB2 0.04 -0.02 -0.02 -0.04 3.06 3.02 2vloA1 TYR 54 HB3 -0.41 -0.02 0.03 -0.04 2.98 2.53 2vloA1 TYR 54 HD2 -0.09 0.03 -0.01 -0.04 7.15 7.05 2vloA1 TYR 54 HE2 -0.09 -0.01 -0.02 -0.04 6.85 6.69 2vloA1 TYR 55 H 0.07 0.45 -0.11 -0.55 8.29 8.14 2vloA1 TYR 55 HA 0.02 0.18 0.86 -0.75 4.56 4.86 2vloA1 TYR 55 HB2 0.03 -0.11 0.11 -0.04 3.06 3.05 2vloA1 TYR 55 HB3 0.02 -0.01 0.09 -0.04 2.98 3.04 2vloA1 TYR 55 HD2 0.06 -0.05 -0.10 -0.04 7.15 7.02 2vloA1 TYR 55 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.72 2vloA1 PRO 56 HA -0.01 0.04 0.24 -0.51 4.44 4.20 2vloA1 PRO 56 HB2 -0.01 0.03 -0.22 -0.04 2.28 2.03 2vloA1 PRO 56 HB3 -0.04 0.09 -0.10 -0.04 2.02 1.93 2vloA1 PRO 56 HG2 -0.03 -0.04 -0.09 -0.04 2.03 1.83 2vloA1 PRO 56 HG3 -0.07 0.03 -0.08 -0.04 2.03 1.87 2vloA1 PRO 56 HD2 -0.06 0.09 -0.06 -0.04 3.68 3.61 2vloA1 PRO 56 HD3 -0.11 0.17 -0.47 -0.04 3.65 3.20 2vloA1 LYS 57 H 0.01 0.07 0.08 -0.55 8.42 8.02 2vloA1 LYS 57 HA 0.03 0.03 0.40 -0.75 4.32 4.02 2vloA1 LYS 57 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 2vloA1 LYS 57 HB3 0.02 -0.04 0.09 -0.04 1.79 1.81 2vloA1 LYS 57 HG2 0.03 0.18 -0.15 -0.04 1.46 1.48 2vloA1 LYS 57 HG3 0.03 -0.03 0.02 -0.04 1.46 1.43 2vloA1 LYS 57 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2vloA1 LYS 57 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 2vloA1 LYS 57 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 2vloA1 LYS 57 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 2vloA1 GLU 58 H 0.03 0.09 0.13 -0.55 8.60 8.30 2vloA1 GLU 58 HA 0.02 0.02 0.38 -0.75 4.29 3.95 2vloA1 GLU 58 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 2vloA1 GLU 58 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 2vloA1 GLY 59 H 0.01 0.09 0.17 -0.55 8.43 8.15 2vloA1 GLY 59 HA2 0.01 -0.03 0.31 -0.51 4.01 3.78 2vloA1 GLY 59 HA3 0.01 0.07 0.52 -0.51 4.01 4.10 2vloA1 ASP 60 H 0.01 0.33 -0.06 -0.55 8.40 8.13 2vloA1 ASP 60 HA 0.02 0.14 0.89 -0.75 4.63 4.93 2vloA1 ASP 60 HB2 0.00 0.13 0.02 -0.04 2.71 2.83 2vloA1 ASP 60 HB3 0.00 -0.00 -0.06 -0.04 2.70 2.60 2vloA1 ASP 61 H 0.01 0.19 0.08 -0.55 8.40 8.13 2vloA1 ASP 61 HA -0.01 0.09 0.62 -0.75 4.63 4.58 2vloA1 ASP 61 HB2 0.01 0.08 0.06 -0.04 2.71 2.81 2vloA1 ASP 61 HB3 0.01 0.04 0.24 -0.04 2.70 2.94 2vloA1 ASP 62 H -0.03 0.21 0.13 -0.55 8.40 8.16 2vloA1 ASP 62 HA -0.06 0.25 0.82 -0.75 4.63 4.89 2vloA1 ASP 62 HB2 -0.12 0.15 0.16 -0.04 2.71 2.86 2vloA1 ASP 62 HB3 -0.07 0.02 -0.05 -0.04 2.70 2.55 2vloA1 SER 63 H -0.03 -0.04 -0.25 -0.55 8.46 7.58 2vloA1 SER 63 HA -0.06 0.23 0.63 -0.75 4.49 4.54 2vloA1 SER 63 HB2 -0.03 0.05 0.10 -0.04 3.95 4.03 2vloA1 SER 63 HB3 -0.03 0.09 0.09 -0.04 3.93 4.04 2vloA1 PRO 64 HA -0.09 0.13 0.35 -0.51 4.44 4.33 2vloA1 PRO 64 HB2 -0.04 -0.03 0.08 -0.04 2.28 2.24 2vloA1 PRO 64 HB3 -0.07 0.05 0.02 -0.04 2.02 1.98 2vloA1 PRO 64 HG2 -0.06 0.06 0.10 -0.04 2.03 2.09 2vloA1 PRO 64 HG3 -0.09 0.13 0.07 -0.04 2.03 2.10 2vloA1 PRO 64 HD2 -0.05 0.05 0.22 -0.04 3.68 3.86 2vloA1 PRO 64 HD3 -0.07 0.27 0.23 -0.04 3.65 4.03 2vloA1 SER 65 H -0.02 0.13 -0.23 -0.55 8.46 7.79 2vloA1 SER 65 HA 0.01 0.08 0.35 -0.75 4.49 4.18 2vloA1 SER 65 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 2vloA1 SER 65 HB3 0.01 0.05 -0.04 -0.04 3.93 3.91 2vloA1 GLY 66 H -0.01 -0.02 -0.31 -0.55 8.43 7.55 2vloA1 GLY 66 HA2 0.02 -0.01 0.49 -0.51 4.01 4.00 2vloA1 GLY 66 HA3 0.00 0.14 0.25 -0.51 4.01 3.89 2vloA1 ILE 67 H 0.00 0.41 -0.31 -0.55 8.25 7.81 2vloA1 ILE 67 HA 0.04 0.07 0.32 -0.75 4.18 3.86 2vloA1 ILE 67 HB -0.03 0.03 0.07 -0.04 1.89 1.92 2vloA1 ILE 67 HG12 -0.08 0.18 -0.06 -0.04 1.49 1.49 2vloA1 ILE 67 HG13 -0.06 0.02 -0.04 -0.04 1.21 1.09 2vloA1 ILE 67 HG23 0.09 -0.03 -0.17 -0.04 0.93 0.78 2vloA1 ILE 67 HD13 -0.20 -0.01 -0.13 -0.04 0.88 0.50 2vloA1 VAL 68 H 0.09 0.50 -0.03 -0.55 8.24 8.25 2vloA1 VAL 68 HA 0.38 0.02 0.41 -0.75 4.13 4.19 2vloA1 VAL 68 HB 0.09 0.08 0.17 -0.04 2.12 2.42 2vloA1 VAL 68 HG13 0.11 -0.02 -0.07 -0.04 0.97 0.95 2vloA1 VAL 68 HG23 0.12 0.07 0.01 -0.04 0.95 1.11 2vloA1 ASN 69 H 0.10 0.56 -0.24 -0.55 8.53 8.40 2vloA1 ASN 69 HA 0.12 -0.04 0.42 -0.75 4.76 4.52 2vloA1 ASN 69 HB2 0.06 0.27 0.23 -0.04 2.88 3.40 2vloA1 ASN 69 HB3 0.07 0.06 0.02 -0.04 2.79 2.90 2vloA1 ASN 69 HD21 0.04 -0.04 -0.00 -0.04 7.03 7.00 2vloA1 ASN 69 HD22 0.04 0.07 -0.00 -0.04 7.74 7.81 2vloA1 THR 70 H 0.09 0.51 -0.13 -0.55 8.28 8.21 2vloA1 THR 70 HA 0.11 0.01 0.51 -0.75 4.39 4.27 2vloA1 THR 70 HB 0.06 0.12 0.18 -0.04 4.32 4.63 2vloA1 THR 70 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.17 2vloA1 VAL 71 H 0.16 0.55 -0.15 -0.55 8.24 8.25 2vloA1 VAL 71 HA 0.17 0.03 0.48 -0.75 4.13 4.06 2vloA1 VAL 71 HB 0.21 0.09 0.20 -0.04 2.12 2.58 2vloA1 VAL 71 HG13 -0.15 -0.00 -0.12 -0.04 0.97 0.66 2vloA1 VAL 71 HG23 0.14 0.03 0.01 -0.04 0.95 1.09 2vloA1 LYS 72 H 0.17 0.66 0.02 -0.55 8.42 8.72 2vloA1 LYS 72 HA -0.07 0.01 0.35 -0.75 4.32 3.85 2vloA1 LYS 72 HB2 0.32 0.04 0.13 -0.04 1.87 2.33 2vloA1 LYS 72 HB3 0.14 0.11 0.17 -0.04 1.79 2.18 2vloA1 LYS 72 HG2 0.09 0.02 -0.13 -0.04 1.46 1.40 2vloA1 LYS 72 HG3 0.13 -0.06 0.06 -0.04 1.46 1.56 2vloA1 LYS 72 HD2 0.28 -0.04 -0.00 -0.04 1.69 1.88 2vloA1 LYS 72 HD3 0.13 0.02 -0.00 -0.04 1.68 1.79 2vloA1 LYS 72 HE2 0.10 0.04 -0.01 -0.04 2.99 3.08 2vloA1 LYS 72 HE3 0.23 -0.04 0.02 -0.04 2.99 3.15 2vloA1 GLN 73 H 0.13 0.53 -0.27 -0.55 8.47 8.32 2vloA1 GLN 73 HA 0.04 0.01 0.38 -0.75 4.36 4.04 2vloA1 GLN 73 HB2 0.12 0.11 0.18 -0.04 2.15 2.52 2vloA1 GLN 73 HB3 0.07 -0.05 0.06 -0.04 2.02 2.06 2vloA1 GLN 73 HG2 0.05 -0.06 0.03 -0.04 2.40 2.38 2vloA1 GLN 73 HG3 0.08 0.04 0.09 -0.04 2.39 2.56 2vloA1 GLN 73 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 2vloA1 GLN 73 HE22 0.05 -0.03 0.01 -0.04 7.69 7.67 2vloA1 TRP 74 H 0.30 0.53 -0.10 -0.55 7.97 8.15 2vloA1 TRP 74 HA 0.01 -0.01 0.39 -0.75 4.62 4.26 2vloA1 TRP 74 HB2 0.13 -0.02 0.15 -0.04 3.23 3.45 2vloA1 TRP 74 HB3 0.12 0.08 0.21 -0.04 3.23 3.60 2vloA1 TRP 74 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.17 2vloA1 TRP 74 HE1 -0.22 -0.02 0.02 -0.04 10.20 9.93 2vloA1 TRP 74 HE3 -0.03 0.09 -0.16 -0.04 7.59 7.44 2vloA1 TRP 74 HZ2 -0.20 -0.03 0.04 -0.04 7.44 7.21 2vloA1 TRP 74 HZ3 -0.10 0.21 -0.09 -0.04 7.13 7.11 2vloA1 TRP 74 HH2 -0.12 0.12 -0.04 -0.04 7.19 7.11 2vloA1 ARG 75 H 0.20 0.68 -0.14 -0.55 8.46 8.65 2vloA1 ARG 75 HA -0.33 0.02 0.39 -0.75 4.34 3.67 2vloA1 ARG 75 HB2 -0.10 0.01 0.07 -0.04 1.90 1.84 2vloA1 ARG 75 HB3 -0.13 0.07 -0.13 -0.04 1.80 1.57 2vloA1 ARG 75 HG2 0.24 0.00 0.02 -0.04 1.67 1.89 2vloA1 ARG 75 HG3 0.22 0.08 0.08 -0.04 1.67 2.01 2vloA1 ARG 75 HD2 -0.08 0.04 0.05 -0.04 3.22 3.19 2vloA1 ARG 75 HD3 -0.29 -0.13 -0.04 -0.04 3.22 2.72 2vloA1 ALA 76 H -0.07 0.45 -0.18 -0.55 8.40 8.05 2vloA1 ALA 76 HA -0.10 0.05 0.40 -0.75 4.34 3.93 2vloA1 ALA 76 HB3 -0.04 0.00 0.14 -0.04 1.41 1.47 2vloA1 ALA 77 H -0.15 0.62 -0.06 -0.55 8.40 8.27 2vloA1 ALA 77 HA -0.13 0.00 0.43 -0.75 4.34 3.89 2vloA1 ALA 77 HB3 -0.15 -0.01 0.11 -0.04 1.41 1.32 2vloA1 ASN 78 H -0.50 0.46 -0.28 -0.55 8.53 7.65 2vloA1 ASN 78 HA -0.33 0.13 0.89 -0.75 4.76 4.70 2vloA1 ASN 78 HB2 -1.22 0.09 0.11 -0.04 2.88 1.83 2vloA1 ASN 78 HB3 -0.58 -0.06 0.18 -0.04 2.79 2.29 2vloA1 ASN 78 HD21 -0.85 -0.12 -0.02 -0.04 7.03 6.00 2vloA1 ASN 78 HD22 -1.39 0.56 0.12 -0.04 7.74 6.99 2vloA1 GLY 79 H -0.22 0.35 -0.42 -0.55 8.43 7.59 2vloA1 GLY 79 HA2 -0.12 0.03 0.31 -0.51 4.01 3.71 2vloA1 GLY 79 HA3 -0.13 -0.05 0.33 -0.51 4.01 3.66 2vloA1 LYS 80 H -0.22 0.55 -0.09 -0.55 8.42 8.10 2vloA1 LYS 80 HA -0.10 0.11 0.91 -0.75 4.32 4.48 2vloA1 LYS 80 HB2 -0.16 0.01 0.03 -0.04 1.87 1.71 2vloA1 LYS 80 HB3 -0.08 -0.10 0.11 -0.04 1.79 1.68 2vloA1 LYS 80 HG2 -0.12 0.00 -0.09 -0.04 1.46 1.21 2vloA1 LYS 80 HG3 -0.31 0.06 -0.17 -0.04 1.46 1.00 2vloA1 LYS 80 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2vloA1 LYS 80 HD3 0.01 -0.05 0.01 -0.04 1.68 1.62 2vloA1 LYS 80 HE2 -0.20 -0.00 0.00 -0.04 2.99 2.75 2vloA1 LYS 80 HE3 0.19 0.04 0.02 -0.04 2.99 3.20 2vloA1 SER 81 H -0.08 0.05 0.13 -0.55 8.46 8.02 2vloA1 SER 81 HA -0.08 0.05 0.28 -0.75 4.49 3.99 2vloA1 SER 81 HB2 -0.05 0.02 0.09 -0.04 3.95 3.97 2vloA1 SER 81 HB3 -0.05 0.00 0.11 -0.04 3.93 3.95 2vloA1 GLY 82 H -0.08 0.07 0.09 -0.55 8.43 7.96 2vloA1 GLY 82 HA2 -0.36 0.24 0.86 -0.51 4.01 4.23 2vloA1 GLY 82 HA3 -0.17 -0.02 0.35 -0.51 4.01 3.66 2vloA1 PHE 83 H -0.19 0.04 0.10 -0.55 8.34 7.73 2vloA1 PHE 83 HA 0.00 0.28 0.45 -0.75 4.62 4.59 2vloA1 PHE 83 HB2 0.01 -0.09 0.10 -0.04 3.15 3.13 2vloA1 PHE 83 HB3 0.04 -0.05 0.09 -0.04 3.06 3.09 2vloA1 PHE 83 HD2 -0.02 0.16 -0.05 -0.04 7.28 7.34 2vloA1 PHE 83 HE2 -0.48 0.01 -0.03 -0.04 7.38 6.84 2vloA1 PHE 83 HZ -0.38 0.01 -0.02 -0.04 7.32 6.90 2vloA1 LYS 84 H 0.21 0.55 0.15 -0.55 8.42 8.78 2vloA1 LYS 84 HA 0.08 0.04 0.57 -0.75 4.32 4.26 2vloA1 LYS 84 HB2 0.10 0.28 -0.17 -0.04 1.87 2.04 2vloA1 LYS 84 HB3 0.10 -0.22 -0.36 -0.04 1.79 1.27 2vloA1 LYS 84 HG2 0.05 0.06 -0.06 -0.04 1.46 1.46 2vloA1 LYS 84 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 2vloA1 LYS 84 HD2 0.04 -0.13 -0.16 -0.04 1.69 1.39 2vloA1 LYS 84 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2vloA1 LYS 84 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 2vloA1 LYS 84 HE3 0.04 0.10 -0.03 -0.04 2.99 3.05 2vloA1 GLN 85 H 0.05 0.14 0.14 -0.55 8.47 8.25 2vloA1 GLN 85 HA 0.06 -0.02 0.59 -0.75 4.36 4.23 2vloA1 GLN 85 HB2 0.04 0.03 0.14 -0.04 2.15 2.32 2vloA1 GLN 85 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 2vloA1 GLN 85 HG2 0.03 0.26 -0.05 -0.04 2.40 2.61 2vloA1 GLN 85 HG3 0.04 -0.07 0.09 -0.04 2.39 2.40 2vloA1 GLN 85 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 2vloA1 GLN 85 HE22 0.03 0.00 0.04 -0.04 7.69 7.72 2vloA1 GLY 86 H 0.03 0.03 0.20 -0.55 8.43 8.15 2vloA1 GLY 86 HA2 0.02 0.10 0.54 -0.51 4.01 4.16 2vloA1 GLY 86 HA3 0.01 -0.07 0.31 -0.51 4.01 3.75 2vloA1 LEU 87 H -0.00 0.17 0.05 -0.55 8.37 8.05 2vloA1 LEU 87 HA -0.00 0.16 0.81 -0.75 4.35 4.57 2vloA1 LEU 87 HB2 0.01 0.03 -0.00 -0.04 1.64 1.64 2vloA1 LEU 87 HB3 -0.00 -0.03 0.16 -0.04 1.64 1.73 2vloA1 LEU 87 HG 0.01 0.02 0.04 -0.04 1.64 1.67 2vloA1 LEU 87 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2vloA1 LEU 87 HD23 -0.00 0.04 -0.14 -0.04 0.89 0.75 2vloA1 GLU 88 H -0.05 0.18 -0.02 -0.55 8.60 8.17 2vloA1 GLU 88 HA -0.09 -0.02 0.38 -0.75 4.29 3.81 2vloA1 GLU 88 HB2 -0.09 -0.02 0.05 -0.04 2.09 1.98 2vloA1 GLU 88 HB3 -0.27 0.01 0.04 -0.04 1.99 1.73 2vloA1 GLU 88 HG2 -0.41 0.21 -0.27 -0.04 2.34 1.83 2vloA1 GLU 88 HG3 -0.13 -0.05 0.02 -0.04 2.34 2.14 2vloA1 HIS 89 H -0.06 0.08 0.19 -0.55 8.41 8.08 2vloA1 HIS 89 HA -0.18 0.13 0.66 -0.75 4.63 4.48 2vloA1 HIS 89 HB2 -0.15 0.02 0.12 -0.04 3.26 3.21 2vloA1 HIS 89 HB3 -0.24 -0.05 0.10 -0.04 3.20 2.97 2vloA1 HIS 89 HD2 -0.11 -0.00 0.01 -0.04 6.97 6.82 2vloA1 HIS 89 HE1 -0.26 -0.02 -0.13 -0.04 7.75 7.30 2vloA1 HIS 90 H -0.53 0.22 0.15 -0.55 8.41 7.70 2vloA1 HIS 90 HA -0.19 0.14 0.89 -0.75 4.63 4.71 2vloA1 HIS 90 HB2 -0.22 0.01 0.12 -0.04 3.26 3.14 2vloA1 HIS 90 HB3 -0.13 0.07 0.09 -0.04 3.20 3.19 2vloA1 HIS 90 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2vloA1 HIS 90 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 2vloA1 HIS 91 H 0.03 0.15 0.14 -0.55 8.41 8.18 2vloA1 HIS 91 HA -0.19 0.12 0.52 -0.75 4.63 4.33 2vloA1 HIS 91 HB2 -0.07 -0.01 0.08 -0.04 3.26 3.22 2vloA1 HIS 91 HB3 -0.39 0.01 0.07 -0.04 3.20 2.85 2vloA1 HIS 91 HD2 0.05 0.01 -0.01 -0.04 6.97 6.98 2vloA1 HIS 91 HE1 0.06 -0.00 -0.01 -0.04 7.75 7.76 2vloA1 HIS 92 H -0.00 0.11 -0.15 -0.55 8.41 7.83 2vloA1 HIS 92 HA -0.05 0.15 0.76 -0.75 4.63 4.73 2vloA1 HIS 92 HB2 0.03 -0.05 -0.03 -0.04 3.26 3.17 2vloA1 HIS 92 HB3 0.03 0.14 0.04 -0.04 3.20 3.36 2vloA1 HIS 92 HD2 0.04 -0.02 0.04 -0.04 6.97 6.98 2vloA1 HIS 92 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.64 2vloA1 HIS 93 H 0.11 0.13 0.03 -0.55 8.41 8.14 2vloA1 HIS 93 HA -0.01 0.18 0.53 -0.75 4.63 4.57 2vloA1 HIS 93 HB2 0.03 0.00 0.10 -0.04 3.26 3.35 2vloA1 HIS 93 HB3 0.00 0.03 0.06 -0.04 3.20 3.26 2vloA1 HIS 93 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 2vloA1 HIS 93 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70