============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 38 0.900 5.902 -12.979 -5.070 -99.200 -91.000 TRP 39 1.040 2.703 -5.205 -5.033 -99.200 -91.000 TRP6 39 1.020 2.254 -6.587 -3.174 -99.200 -91.000 TYR 54 0.840 3.000 -1.107 -2.871 -99.200 -91.000 TYR 58 0.840 -8.330 -11.706 1.061 -99.200 -91.000 TYR 90 0.840 -10.885 -17.911 -1.959 -99.200 -91.000 PHE 92 1.000 -6.285 -13.406 -3.403 -99.200 -91.000 TRP 108 1.040 -12.166 -6.435 -8.264 -99.200 -91.000 TRP6 108 1.020 -11.278 -6.834 -6.115 -99.200 -91.000 PHE 114 1.000 -1.984 -25.151 -6.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5hA5 GLY 1 HA2 0.00 -0.05 0.18 -0.51 4.01 3.63 1x5hA5 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.62 1x5hA5 SER 2 H 0.00 0.21 0.15 -0.55 8.46 8.27 1x5hA5 SER 2 HA 0.00 0.13 0.61 -0.75 4.49 4.48 1x5hA5 SER 2 HB2 0.00 -0.03 0.07 -0.04 3.95 3.94 1x5hA5 SER 2 HB3 0.00 0.15 -0.11 -0.04 3.93 3.93 1x5hA5 SER 3 H 0.00 0.30 0.22 -0.55 8.46 8.43 1x5hA5 SER 3 HA 0.00 0.07 0.42 -0.75 4.49 4.23 1x5hA5 SER 3 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 1x5hA5 SER 3 HB3 0.00 0.15 -0.27 -0.04 3.93 3.77 1x5hA5 GLY 4 H 0.00 0.21 0.02 -0.55 8.43 8.11 1x5hA5 GLY 4 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 1x5hA5 GLY 4 HA3 0.00 0.07 0.63 -0.51 4.01 4.20 1x5hA5 SER 5 H 0.00 0.16 0.09 -0.55 8.46 8.16 1x5hA5 SER 5 HA 0.00 0.05 0.35 -0.75 4.49 4.14 1x5hA5 SER 5 HB2 0.00 -0.06 -0.06 -0.04 3.95 3.79 1x5hA5 SER 5 HB3 0.00 0.14 0.08 -0.04 3.93 4.10 1x5hA5 SER 6 H 0.00 -0.05 -0.22 -0.55 8.46 7.65 1x5hA5 SER 6 HA 0.00 0.21 0.74 -0.75 4.49 4.69 1x5hA5 SER 6 HB2 0.00 -0.01 -0.06 -0.04 3.95 3.84 1x5hA5 SER 6 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.83 1x5hA5 GLY 7 H 0.00 0.22 0.19 -0.55 8.43 8.30 1x5hA5 GLY 7 HA2 0.00 0.14 0.71 -0.51 4.01 4.36 1x5hA5 GLY 7 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 1x5hA5 ASP 8 H 0.00 0.25 0.20 -0.55 8.40 8.30 1x5hA5 ASP 8 HA 0.00 0.17 0.72 -0.75 4.63 4.77 1x5hA5 ASP 8 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 1x5hA5 ASP 8 HB3 0.00 0.09 -0.05 -0.04 2.70 2.69 1x5hA5 VAL 9 H 0.00 0.21 0.10 -0.55 8.24 8.00 1x5hA5 VAL 9 HA 0.00 0.16 0.93 -0.75 4.13 4.47 1x5hA5 VAL 9 HB 0.00 -0.02 0.07 -0.04 2.12 2.13 1x5hA5 VAL 9 HG13 0.00 0.04 -0.17 -0.04 0.97 0.79 1x5hA5 VAL 9 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 1x5hA5 ALA 10 H 0.00 0.15 0.09 -0.55 8.40 8.10 1x5hA5 ALA 10 HA 0.00 -0.00 0.52 -0.75 4.34 4.10 1x5hA5 ALA 10 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1x5hA5 VAL 11 H 0.00 0.05 0.21 -0.55 8.24 7.95 1x5hA5 VAL 11 HA 0.00 0.12 0.47 -0.75 4.13 3.96 1x5hA5 VAL 11 HB -0.00 0.03 0.00 -0.04 2.12 2.11 1x5hA5 VAL 11 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 1x5hA5 VAL 11 HG23 0.00 -0.01 0.04 -0.04 0.95 0.95 1x5hA5 ARG 12 H -0.00 0.15 0.11 -0.55 8.46 8.17 1x5hA5 ARG 12 HA -0.00 0.14 0.94 -0.75 4.34 4.67 1x5hA5 ARG 12 HB2 -0.00 -0.03 0.15 -0.04 1.90 1.97 1x5hA5 ARG 12 HB3 -0.00 0.11 0.03 -0.04 1.80 1.89 1x5hA5 ARG 12 HG2 -0.00 0.03 -0.04 -0.04 1.67 1.62 1x5hA5 ARG 12 HG3 -0.00 -0.03 -0.18 -0.04 1.67 1.42 1x5hA5 ARG 12 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 1x5hA5 ARG 12 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1x5hA5 THR 13 H -0.00 0.14 0.09 -0.55 8.28 7.95 1x5hA5 THR 13 HA -0.00 0.01 0.34 -0.75 4.39 3.98 1x5hA5 THR 13 HB -0.00 0.00 0.07 -0.04 4.32 4.35 1x5hA5 THR 13 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.15 1x5hA5 LEU 14 H -0.00 0.09 0.10 -0.55 8.37 8.01 1x5hA5 LEU 14 HA -0.00 0.24 0.86 -0.75 4.35 4.69 1x5hA5 LEU 14 HB2 -0.00 -0.07 0.23 -0.04 1.64 1.75 1x5hA5 LEU 14 HB3 -0.00 0.05 0.08 -0.04 1.64 1.73 1x5hA5 LEU 14 HG -0.00 0.02 -0.00 -0.04 1.64 1.61 1x5hA5 LEU 14 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1x5hA5 LEU 14 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 1x5hA5 SER 15 H -0.01 0.29 -0.03 -0.55 8.46 8.17 1x5hA5 SER 15 HA -0.00 0.11 0.77 -0.75 4.49 4.61 1x5hA5 SER 15 HB2 -0.01 -0.08 0.02 -0.04 3.95 3.84 1x5hA5 SER 15 HB3 -0.01 -0.05 -0.05 -0.04 3.93 3.79 1x5hA5 ASP 16 H -0.01 0.05 0.14 -0.55 8.40 8.03 1x5hA5 ASP 16 HA -0.01 0.06 0.38 -0.75 4.63 4.31 1x5hA5 ASP 16 HB2 -0.01 -0.07 0.20 -0.04 2.71 2.79 1x5hA5 ASP 16 HB3 -0.01 0.01 0.05 -0.04 2.70 2.72 1x5hA5 VAL 17 H -0.01 -0.06 -0.04 -0.55 8.24 7.58 1x5hA5 VAL 17 HA -0.02 -0.06 0.21 -0.75 4.13 3.51 1x5hA5 VAL 17 HB -0.02 0.38 0.06 -0.04 2.12 2.50 1x5hA5 VAL 17 HG13 -0.02 -0.06 -0.04 -0.04 0.97 0.81 1x5hA5 VAL 17 HG23 -0.01 -0.06 -0.13 -0.04 0.95 0.71 1x5hA5 PRO 18 HA -0.01 0.12 0.46 -0.51 4.44 4.50 1x5hA5 PRO 18 HB2 -0.02 -0.08 -0.04 -0.04 2.28 2.10 1x5hA5 PRO 18 HB3 -0.02 0.26 0.08 -0.04 2.02 2.29 1x5hA5 PRO 18 HG2 -0.04 -0.01 -0.04 -0.04 2.03 1.91 1x5hA5 PRO 18 HG3 -0.04 -0.07 -0.18 -0.04 2.03 1.70 1x5hA5 PRO 18 HD2 -0.03 0.33 0.07 -0.04 3.68 4.02 1x5hA5 PRO 18 HD3 -0.02 -0.01 0.03 -0.04 3.65 3.60 1x5hA5 SER 19 H -0.01 0.24 0.06 -0.55 8.46 8.21 1x5hA5 SER 19 HA -0.01 0.18 0.85 -0.75 4.49 4.75 1x5hA5 SER 19 HB2 -0.01 0.11 -0.05 -0.04 3.95 3.97 1x5hA5 SER 19 HB3 -0.01 -0.04 0.19 -0.04 3.93 4.04 1x5hA5 ALA 20 H -0.01 0.27 -0.20 -0.55 8.40 7.91 1x5hA5 ALA 20 HA 0.01 0.12 0.84 -0.75 4.34 4.55 1x5hA5 ALA 20 HB3 0.02 0.01 -0.22 -0.04 1.41 1.18 1x5hA5 ALA 21 H 0.01 0.13 0.09 -0.55 8.40 8.08 1x5hA5 ALA 21 HA 0.02 0.24 0.85 -0.75 4.34 4.69 1x5hA5 ALA 21 HB3 -0.03 0.00 -0.17 -0.04 1.41 1.18 1x5hA5 PRO 22 HA 0.15 0.09 0.48 -0.51 4.44 4.66 1x5hA5 PRO 22 HB2 0.24 -0.03 -0.06 -0.04 2.28 2.39 1x5hA5 PRO 22 HB3 0.29 0.01 -0.04 -0.04 2.02 2.23 1x5hA5 PRO 22 HG2 -0.12 -0.04 0.05 -0.04 2.03 1.88 1x5hA5 PRO 22 HG3 -0.26 -0.01 -0.17 -0.04 2.03 1.54 1x5hA5 PRO 22 HD2 -0.03 0.13 0.12 -0.04 3.68 3.86 1x5hA5 PRO 22 HD3 0.10 0.12 0.07 -0.04 3.65 3.90 1x5hA5 GLN 23 H 0.10 0.28 0.08 -0.55 8.47 8.38 1x5hA5 GLN 23 HA 0.05 0.14 0.82 -0.75 4.36 4.61 1x5hA5 GLN 23 HB2 0.04 0.04 -0.02 -0.04 2.15 2.17 1x5hA5 GLN 23 HB3 0.03 -0.07 0.14 -0.04 2.02 2.09 1x5hA5 GLN 23 HG2 0.04 0.05 -0.08 -0.04 2.40 2.37 1x5hA5 GLN 23 HG3 0.06 0.05 0.01 -0.04 2.39 2.46 1x5hA5 GLN 23 HE21 0.04 0.05 0.01 -0.04 6.97 7.03 1x5hA5 GLN 23 HE22 0.03 -0.04 0.02 -0.04 7.69 7.66 1x5hA5 ASN 24 H 0.04 0.13 0.16 -0.55 8.53 8.31 1x5hA5 ASN 24 HA 0.04 0.04 0.33 -0.75 4.76 4.41 1x5hA5 ASN 24 HB2 0.04 0.09 -0.38 -0.04 2.88 2.58 1x5hA5 ASN 24 HB3 0.03 0.04 0.18 -0.04 2.79 2.99 1x5hA5 ASN 24 HD21 0.03 -0.09 -0.16 -0.04 7.03 6.77 1x5hA5 ASN 24 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1x5hA5 LEU 25 H 0.07 -0.05 -0.19 -0.55 8.37 7.65 1x5hA5 LEU 25 HA 0.17 0.13 0.47 -0.75 4.35 4.37 1x5hA5 LEU 25 HB2 0.06 0.06 0.02 -0.04 1.64 1.74 1x5hA5 LEU 25 HB3 0.05 -0.07 0.06 -0.04 1.64 1.64 1x5hA5 LEU 25 HG 0.08 0.02 -0.28 -0.04 1.64 1.42 1x5hA5 LEU 25 HD13 0.09 -0.00 -0.08 -0.04 0.93 0.90 1x5hA5 LEU 25 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1x5hA5 SER 26 H 0.15 0.39 0.32 -0.55 8.46 8.77 1x5hA5 SER 26 HA 0.07 0.06 0.58 -0.75 4.49 4.45 1x5hA5 SER 26 HB2 0.09 0.13 0.01 -0.04 3.95 4.14 1x5hA5 SER 26 HB3 0.06 -0.11 0.02 -0.04 3.93 3.86 1x5hA5 LEU 27 H 0.04 0.21 0.08 -0.55 8.37 8.15 1x5hA5 LEU 27 HA -0.03 0.23 1.00 -0.75 4.35 4.80 1x5hA5 LEU 27 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 1x5hA5 LEU 27 HB3 -0.17 0.02 -0.09 -0.04 1.64 1.36 1x5hA5 LEU 27 HG 0.04 -0.14 -0.53 -0.04 1.64 0.97 1x5hA5 LEU 27 HD13 0.14 0.02 -0.18 -0.04 0.93 0.87 1x5hA5 LEU 27 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.58 1x5hA5 GLU 28 H 0.04 0.51 0.12 -0.55 8.60 8.73 1x5hA5 GLU 28 HA 0.05 0.14 0.69 -0.75 4.29 4.42 1x5hA5 GLU 28 HB2 0.12 0.01 0.00 -0.04 2.09 2.18 1x5hA5 GLU 28 HB3 0.15 -0.03 0.15 -0.04 1.99 2.22 1x5hA5 GLU 28 HG2 0.08 -0.02 -0.03 -0.04 2.34 2.32 1x5hA5 GLU 28 HG3 0.07 0.03 -0.23 -0.04 2.34 2.17 1x5hA5 VAL 29 H -0.02 0.36 -0.02 -0.55 8.24 8.01 1x5hA5 VAL 29 HA -0.07 -0.08 0.40 -0.75 4.13 3.63 1x5hA5 VAL 29 HB -0.22 -0.00 0.14 -0.04 2.12 2.00 1x5hA5 VAL 29 HG13 -0.26 0.02 -0.09 -0.04 0.97 0.59 1x5hA5 VAL 29 HG23 -0.18 0.04 -0.06 -0.04 0.95 0.72 1x5hA5 ARG 30 H -0.00 -0.13 0.41 -0.55 8.46 8.19 1x5hA5 ARG 30 HA 0.08 0.07 0.44 -0.75 4.34 4.18 1x5hA5 ARG 30 HB2 0.00 -0.11 0.02 -0.04 1.90 1.77 1x5hA5 ARG 30 HB3 0.03 -0.03 -0.03 -0.04 1.80 1.73 1x5hA5 ARG 30 HG2 0.02 0.19 0.16 -0.04 1.67 2.00 1x5hA5 ARG 30 HG3 -0.00 -0.07 -0.01 -0.04 1.67 1.56 1x5hA5 ARG 30 HD2 0.04 0.05 0.03 -0.04 3.22 3.30 1x5hA5 ARG 30 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1x5hA5 ASN 31 H 0.05 0.58 0.16 -0.55 8.53 8.77 1x5hA5 ASN 31 HA 0.16 0.26 0.77 -0.75 4.76 5.19 1x5hA5 ASN 31 HB2 0.04 -0.10 0.01 -0.04 2.88 2.79 1x5hA5 ASN 31 HB3 0.06 -0.12 0.16 -0.04 2.79 2.85 1x5hA5 ASN 31 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.88 1x5hA5 ASN 31 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 1x5hA5 SER 32 H 0.11 0.16 0.11 -0.55 8.46 8.30 1x5hA5 SER 32 HA 0.09 0.01 0.45 -0.75 4.49 4.30 1x5hA5 SER 32 HB2 0.10 0.05 -0.03 -0.04 3.95 4.02 1x5hA5 SER 32 HB3 0.13 0.02 -0.04 -0.04 3.93 4.00 1x5hA5 LYS 33 H 0.05 -0.02 -0.21 -0.55 8.42 7.69 1x5hA5 LYS 33 HA 0.02 0.30 0.64 -0.75 4.32 4.53 1x5hA5 LYS 33 HB2 0.02 -0.07 0.26 -0.04 1.87 2.03 1x5hA5 LYS 33 HB3 0.03 0.05 -0.03 -0.04 1.79 1.81 1x5hA5 LYS 33 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1x5hA5 LYS 33 HG3 0.01 0.00 -0.30 -0.04 1.46 1.14 1x5hA5 LYS 33 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1x5hA5 LYS 33 HD3 0.01 -0.10 0.09 -0.04 1.68 1.65 1x5hA5 LYS 33 HE2 0.02 0.07 0.02 -0.04 2.99 3.06 1x5hA5 LYS 33 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1x5hA5 SER 34 H 0.01 0.15 -0.51 -0.55 8.46 7.56 1x5hA5 SER 34 HA -0.05 0.48 0.80 -0.75 4.49 4.97 1x5hA5 SER 34 HB2 -0.02 0.05 -0.16 -0.04 3.95 3.77 1x5hA5 SER 34 HB3 -0.00 -0.03 -0.24 -0.04 3.93 3.61 1x5hA5 ILE 35 H -0.12 0.56 0.05 -0.55 8.25 8.20 1x5hA5 ILE 35 HA -0.11 -0.02 0.91 -0.75 4.18 4.21 1x5hA5 ILE 35 HB -0.32 0.07 0.02 -0.04 1.89 1.61 1x5hA5 ILE 35 HG12 -0.10 -0.02 -0.11 -0.04 1.49 1.22 1x5hA5 ILE 35 HG13 -0.05 -0.01 -0.50 -0.04 1.21 0.60 1x5hA5 ILE 35 HG23 -0.57 -0.00 -0.35 -0.04 0.93 -0.03 1x5hA5 ILE 35 HD13 0.14 0.01 -0.16 -0.04 0.88 0.83 1x5hA5 MET 36 H -0.09 0.16 0.04 -0.55 8.47 8.03 1x5hA5 MET 36 HA -0.15 0.28 0.88 -0.75 4.52 4.77 1x5hA5 MET 36 HB2 -0.06 -0.07 0.08 -0.04 2.15 2.06 1x5hA5 MET 36 HB3 -0.02 0.15 0.20 -0.04 2.03 2.31 1x5hA5 MET 36 HG2 -0.36 -0.05 -0.24 -0.04 2.63 1.93 1x5hA5 MET 36 HG3 -0.34 0.13 0.02 -0.04 2.56 2.33 1x5hA5 MET 36 HE3 -0.11 -0.02 -0.13 -0.04 2.10 1.79 1x5hA5 ILE 37 H -0.15 0.58 0.36 -0.55 8.25 8.49 1x5hA5 ILE 37 HA -0.06 0.18 1.00 -0.75 4.18 4.55 1x5hA5 ILE 37 HB 0.29 -0.05 0.01 -0.04 1.89 2.10 1x5hA5 ILE 37 HG12 -0.39 0.01 -0.20 -0.04 1.49 0.86 1x5hA5 ILE 37 HG13 -0.21 0.03 -0.06 -0.04 1.21 0.94 1x5hA5 ILE 37 HG23 0.08 0.02 -0.11 -0.04 0.93 0.89 1x5hA5 ILE 37 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.65 1x5hA5 HIS 38 H 0.13 0.66 0.24 -0.55 8.41 8.89 1x5hA5 HIS 38 HA -0.19 0.29 1.08 -0.75 4.63 5.06 1x5hA5 HIS 38 HB2 -0.02 -0.09 0.04 -0.04 3.26 3.15 1x5hA5 HIS 38 HB3 -0.09 0.07 -0.01 -0.04 3.20 3.13 1x5hA5 HIS 38 HD2 -0.04 -0.07 -0.17 -0.04 6.97 6.65 1x5hA5 HIS 38 HE1 -0.11 -0.03 -0.05 -0.04 7.75 7.51 1x5hA5 TRP 39 H -0.50 0.46 0.20 -0.55 7.97 7.58 1x5hA5 TRP 39 HA -0.03 0.28 0.72 -0.75 4.62 4.84 1x5hA5 TRP 39 HB2 -0.08 0.03 -0.06 -0.04 3.23 3.07 1x5hA5 TRP 39 HB3 -0.07 -0.08 -0.21 -0.04 3.23 2.82 1x5hA5 TRP 39 HD1 -0.32 0.09 -0.41 -0.04 7.22 6.53 1x5hA5 TRP 39 HE1 -1.93 0.03 -0.13 -0.04 10.20 8.12 1x5hA5 TRP 39 HE3 -0.12 -0.12 -0.48 -0.04 7.59 6.83 1x5hA5 TRP 39 HZ2 -0.21 0.20 0.07 -0.04 7.44 7.46 1x5hA5 TRP 39 HZ3 -0.14 -0.03 -0.27 -0.04 7.13 6.65 1x5hA5 TRP 39 HH2 -0.07 0.03 -0.30 -0.04 7.19 6.80 1x5hA5 GLN 40 H 0.19 0.51 0.09 -0.55 8.47 8.72 1x5hA5 GLN 40 HA -0.11 0.19 0.96 -0.75 4.36 4.64 1x5hA5 GLN 40 HB2 0.05 0.07 -0.07 -0.04 2.15 2.16 1x5hA5 GLN 40 HB3 0.01 0.03 -0.00 -0.04 2.02 2.02 1x5hA5 GLN 40 HG2 -0.02 0.02 -0.33 -0.04 2.40 2.03 1x5hA5 GLN 40 HG3 -0.01 -0.08 -0.09 -0.04 2.39 2.17 1x5hA5 GLN 40 HE21 -0.13 0.12 -0.16 -0.04 6.97 6.76 1x5hA5 GLN 40 HE22 -0.11 -0.07 0.00 -0.04 7.69 7.47 1x5hA5 PRO 41 HA 0.26 0.08 0.41 -0.51 4.44 4.68 1x5hA5 PRO 41 HB2 0.12 0.12 -0.04 -0.04 2.28 2.45 1x5hA5 PRO 41 HB3 0.19 0.02 0.06 -0.04 2.02 2.24 1x5hA5 PRO 41 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 1x5hA5 PRO 41 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1x5hA5 PRO 41 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 1x5hA5 PRO 41 HD3 -0.09 0.17 0.17 -0.04 3.65 3.85 1x5hA5 PRO 42 HA 0.07 0.06 0.39 -0.51 4.44 4.45 1x5hA5 PRO 42 HB2 0.05 -0.05 -0.06 -0.04 2.28 2.18 1x5hA5 PRO 42 HB3 0.07 0.23 -0.17 -0.04 2.02 2.12 1x5hA5 PRO 42 HG2 0.09 0.02 -0.11 -0.04 2.03 2.00 1x5hA5 PRO 42 HG3 0.11 0.13 -0.26 -0.04 2.03 1.97 1x5hA5 PRO 42 HD2 0.26 0.08 0.11 -0.04 3.68 4.09 1x5hA5 PRO 42 HD3 0.26 0.14 -0.00 -0.04 3.65 4.01 1x5hA5 ALA 43 H 0.04 0.09 0.14 -0.55 8.40 8.13 1x5hA5 ALA 43 HA 0.03 0.18 0.41 -0.75 4.34 4.20 1x5hA5 ALA 43 HB3 0.02 -0.03 0.14 -0.04 1.41 1.50 1x5hA5 PRO 44 HA 0.02 0.16 0.41 -0.51 4.44 4.52 1x5hA5 PRO 44 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1x5hA5 PRO 44 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1x5hA5 PRO 44 HG2 0.01 0.02 0.02 -0.04 2.03 2.05 1x5hA5 PRO 44 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 1x5hA5 PRO 44 HD2 0.02 0.05 0.24 -0.04 3.68 3.94 1x5hA5 PRO 44 HD3 0.02 0.24 0.19 -0.04 3.65 4.06 1x5hA5 ALA 45 H 0.02 -0.00 -0.48 -0.55 8.40 7.39 1x5hA5 ALA 45 HA 0.01 0.21 0.71 -0.75 4.34 4.52 1x5hA5 ALA 45 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 1x5hA5 THR 46 H 0.02 0.04 -0.20 -0.55 8.28 7.58 1x5hA5 THR 46 HA 0.01 0.22 0.66 -0.75 4.39 4.52 1x5hA5 THR 46 HB 0.01 0.10 -0.03 -0.04 4.32 4.36 1x5hA5 THR 46 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1x5hA5 GLN 47 H 0.02 0.39 -0.10 -0.55 8.47 8.24 1x5hA5 GLN 47 HA 0.02 0.02 0.22 -0.75 4.36 3.86 1x5hA5 GLN 47 HB2 0.02 -0.05 -0.05 -0.04 2.15 2.03 1x5hA5 GLN 47 HB3 0.01 0.28 -0.05 -0.04 2.02 2.22 1x5hA5 GLN 47 HG2 0.05 -0.03 -0.04 -0.04 2.40 2.34 1x5hA5 GLN 47 HG3 0.04 0.24 -0.16 -0.04 2.39 2.47 1x5hA5 GLN 47 HE21 0.07 0.21 -0.14 -0.04 6.97 7.07 1x5hA5 GLN 47 HE22 0.05 -0.07 -0.05 -0.04 7.69 7.58 1x5hA5 ASN 48 H 0.00 0.00 -1.01 -0.55 8.53 6.98 1x5hA5 ASN 48 HA -0.00 -0.01 0.19 -0.75 4.76 4.18 1x5hA5 ASN 48 HB2 -0.00 0.10 -0.11 -0.04 2.88 2.82 1x5hA5 ASN 48 HB3 -0.01 0.07 0.20 -0.04 2.79 3.01 1x5hA5 ASN 48 HD21 -0.01 -0.20 0.08 -0.04 7.03 6.85 1x5hA5 ASN 48 HD22 -0.01 0.14 0.04 -0.04 7.74 7.87 1x5hA5 GLY 49 H -0.00 0.00 -0.43 -0.55 8.43 7.45 1x5hA5 GLY 49 HA2 -0.00 -0.05 0.23 -0.51 4.01 3.68 1x5hA5 GLY 49 HA3 -0.01 0.21 0.81 -0.51 4.01 4.50 1x5hA5 GLN 50 H -0.01 0.06 0.11 -0.55 8.47 8.09 1x5hA5 GLN 50 HA 0.00 0.05 0.43 -0.75 4.36 4.09 1x5hA5 GLN 50 HB2 0.00 0.06 0.06 -0.04 2.15 2.22 1x5hA5 GLN 50 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 1x5hA5 GLN 50 HG2 -0.01 -0.09 0.09 -0.04 2.40 2.35 1x5hA5 GLN 50 HG3 -0.01 0.04 -0.28 -0.04 2.39 2.10 1x5hA5 GLN 50 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1x5hA5 GLN 50 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 1x5hA5 ILE 51 H -0.00 0.10 0.18 -0.55 8.25 7.97 1x5hA5 ILE 51 HA -0.08 0.24 0.82 -0.75 4.18 4.41 1x5hA5 ILE 51 HB -0.01 0.00 0.16 -0.04 1.89 2.00 1x5hA5 ILE 51 HG12 -0.12 0.05 -0.02 -0.04 1.49 1.36 1x5hA5 ILE 51 HG13 -0.02 -0.01 0.01 -0.04 1.21 1.15 1x5hA5 ILE 51 HG23 -0.40 -0.01 -0.02 -0.04 0.93 0.46 1x5hA5 ILE 51 HD13 0.10 0.01 0.01 -0.04 0.88 0.96 1x5hA5 THR 52 H -0.08 0.67 0.42 -0.55 8.28 8.74 1x5hA5 THR 52 HA -0.01 0.09 0.74 -0.75 4.39 4.45 1x5hA5 THR 52 HB -0.01 -0.03 -0.00 -0.04 4.32 4.23 1x5hA5 THR 52 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 1x5hA5 GLY 53 H -0.12 0.33 0.21 -0.55 8.43 8.30 1x5hA5 GLY 53 HA2 0.06 0.14 -0.37 -0.51 4.01 3.32 1x5hA5 GLY 53 HA3 0.02 0.02 0.15 -0.51 4.01 3.69 1x5hA5 TYR 54 H 0.25 0.11 0.22 -0.55 8.29 8.32 1x5hA5 TYR 54 HA -0.01 0.26 1.18 -0.75 4.56 5.23 1x5hA5 TYR 54 HB2 0.32 -0.01 0.25 -0.04 3.06 3.58 1x5hA5 TYR 54 HB3 -0.19 -0.00 -0.01 -0.04 2.98 2.74 1x5hA5 TYR 54 HD2 0.07 0.08 -0.13 -0.04 7.15 7.12 1x5hA5 TYR 54 HE2 0.15 0.04 -0.08 -0.04 6.85 6.92 1x5hA5 LYS 55 H -0.02 0.61 0.24 -0.55 8.42 8.69 1x5hA5 LYS 55 HA 0.01 0.04 0.66 -0.75 4.32 4.28 1x5hA5 LYS 55 HB2 -0.03 0.00 -0.03 -0.04 1.87 1.78 1x5hA5 LYS 55 HB3 -0.04 0.02 0.07 -0.04 1.79 1.79 1x5hA5 LYS 55 HG2 0.00 -0.00 -0.20 -0.04 1.46 1.21 1x5hA5 LYS 55 HG3 0.01 -0.05 -0.13 -0.04 1.46 1.25 1x5hA5 LYS 55 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.54 1x5hA5 LYS 55 HD3 -0.02 0.04 -0.09 -0.04 1.68 1.57 1x5hA5 LYS 55 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.83 1x5hA5 LYS 55 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.84 1x5hA5 ILE 56 H 0.01 0.68 0.27 -0.55 8.25 8.66 1x5hA5 ILE 56 HA -0.12 0.24 1.04 -0.75 4.18 4.59 1x5hA5 ILE 56 HB 0.03 0.23 0.27 -0.04 1.89 2.38 1x5hA5 ILE 56 HG12 -0.49 -0.04 -0.11 -0.04 1.49 0.81 1x5hA5 ILE 56 HG13 -0.32 -0.03 -0.22 -0.04 1.21 0.60 1x5hA5 ILE 56 HG23 0.10 -0.03 -0.20 -0.04 0.93 0.76 1x5hA5 ILE 56 HD13 0.10 -0.02 -0.15 -0.04 0.88 0.77 1x5hA5 ARG 57 H 0.02 0.59 0.33 -0.55 8.46 8.84 1x5hA5 ARG 57 HA 0.18 0.39 1.06 -0.75 4.34 5.21 1x5hA5 ARG 57 HB2 0.04 0.03 0.04 -0.04 1.90 1.96 1x5hA5 ARG 57 HB3 0.21 -0.01 -0.10 -0.04 1.80 1.86 1x5hA5 ARG 57 HG2 0.05 0.03 -0.23 -0.04 1.67 1.49 1x5hA5 ARG 57 HG3 0.03 -0.09 -0.27 -0.04 1.67 1.30 1x5hA5 ARG 57 HD2 0.02 0.02 -0.13 -0.04 3.22 3.09 1x5hA5 ARG 57 HD3 0.09 0.01 -0.15 -0.04 3.22 3.13 1x5hA5 TYR 58 H 0.02 0.38 0.34 -0.55 8.29 8.48 1x5hA5 TYR 58 HA 0.20 0.19 0.85 -0.75 4.56 5.05 1x5hA5 TYR 58 HB2 -0.92 0.15 0.10 -0.04 3.06 2.35 1x5hA5 TYR 58 HB3 0.04 -0.10 -0.14 -0.04 2.98 2.74 1x5hA5 TYR 58 HD2 -0.14 0.03 -0.15 -0.04 7.15 6.85 1x5hA5 TYR 58 HE2 -0.04 0.01 -0.13 -0.04 6.85 6.66 1x5hA5 ARG 59 H -0.18 0.52 0.34 -0.55 8.46 8.59 1x5hA5 ARG 59 HA -0.26 0.19 0.92 -0.75 4.34 4.44 1x5hA5 ARG 59 HB2 -0.26 0.24 0.36 -0.04 1.90 2.19 1x5hA5 ARG 59 HB3 -0.29 -0.01 -0.07 -0.04 1.80 1.38 1x5hA5 ARG 59 HG2 -0.72 -0.10 -0.06 -0.04 1.67 0.74 1x5hA5 ARG 59 HG3 -0.48 0.05 -0.27 -0.04 1.67 0.93 1x5hA5 ARG 59 HD2 -0.53 0.01 -0.04 -0.04 3.22 2.62 1x5hA5 ARG 59 HD3 -0.93 -0.01 -0.18 -0.04 3.22 2.06 1x5hA5 LYS 60 H -0.14 0.49 0.31 -0.55 8.42 8.54 1x5hA5 LYS 60 HA -0.02 0.18 0.88 -0.75 4.32 4.60 1x5hA5 LYS 60 HB2 -0.06 0.15 0.29 -0.04 1.87 2.21 1x5hA5 LYS 60 HB3 -0.09 -0.26 0.10 -0.04 1.79 1.50 1x5hA5 LYS 60 HG2 0.04 0.04 0.08 -0.04 1.46 1.59 1x5hA5 LYS 60 HG3 0.22 0.05 -0.02 -0.04 1.46 1.67 1x5hA5 LYS 60 HD2 0.02 0.04 0.05 -0.04 1.69 1.76 1x5hA5 LYS 60 HD3 0.00 -0.06 0.04 -0.04 1.68 1.62 1x5hA5 LYS 60 HE2 0.15 -0.01 0.01 -0.04 2.99 3.09 1x5hA5 LYS 60 HE3 0.21 0.05 -0.01 -0.04 2.99 3.20 1x5hA5 ALA 61 H -0.22 0.44 0.12 -0.55 8.40 8.20 1x5hA5 ALA 61 HA -0.17 0.07 0.19 -0.75 4.34 3.68 1x5hA5 ALA 61 HB3 -0.14 0.01 -0.03 -0.04 1.41 1.21 1x5hA5 SER 62 H -0.14 -0.04 -0.57 -0.55 8.46 7.17 1x5hA5 SER 62 HA -0.09 0.16 0.67 -0.75 4.49 4.48 1x5hA5 SER 62 HB2 -0.09 -0.00 0.02 -0.04 3.95 3.84 1x5hA5 SER 62 HB3 -0.08 -0.03 0.04 -0.04 3.93 3.82 1x5hA5 ARG 63 H -0.11 0.00 -0.11 -0.55 8.46 7.70 1x5hA5 ARG 63 HA -0.09 0.13 0.96 -0.75 4.34 4.59 1x5hA5 ARG 63 HB2 -0.06 0.00 -0.03 -0.04 1.90 1.77 1x5hA5 ARG 63 HB3 -0.08 0.02 0.19 -0.04 1.80 1.89 1x5hA5 ARG 63 HG2 -0.08 -0.20 -0.15 -0.04 1.67 1.21 1x5hA5 ARG 63 HG3 -0.06 0.03 0.04 -0.04 1.67 1.64 1x5hA5 ARG 63 HD2 -0.05 0.03 0.00 -0.04 3.22 3.16 1x5hA5 ARG 63 HD3 -0.05 -0.00 -0.03 -0.04 3.22 3.10 1x5hA5 LYS 64 H -0.13 0.13 0.06 -0.55 8.42 7.93 1x5hA5 LYS 64 HA -0.28 0.20 0.61 -0.75 4.32 4.09 1x5hA5 LYS 64 HB2 -0.16 -0.06 0.08 -0.04 1.87 1.69 1x5hA5 LYS 64 HB3 -0.24 0.03 -0.12 -0.04 1.79 1.42 1x5hA5 LYS 64 HG2 -0.36 -0.01 -0.10 -0.04 1.46 0.95 1x5hA5 LYS 64 HG3 -0.42 0.05 -0.18 -0.04 1.46 0.87 1x5hA5 LYS 64 HD2 -0.18 0.02 -0.37 -0.04 1.69 1.12 1x5hA5 LYS 64 HD3 -0.15 -0.04 -0.07 -0.04 1.68 1.38 1x5hA5 LYS 64 HE2 -0.25 -0.05 -0.13 -0.04 2.99 2.51 1x5hA5 LYS 64 HE3 -0.14 0.21 -0.06 -0.04 2.99 2.96 1x5hA5 SER 65 H -0.10 0.03 0.06 -0.55 8.46 7.91 1x5hA5 SER 65 HA -0.06 0.05 0.28 -0.75 4.49 4.01 1x5hA5 SER 65 HB2 -0.04 0.04 0.01 -0.04 3.95 3.92 1x5hA5 SER 65 HB3 -0.05 -0.00 0.11 -0.04 3.93 3.95 1x5hA5 ASP 66 H -0.09 -0.07 -0.68 -0.55 8.40 7.01 1x5hA5 ASP 66 HA -0.07 0.05 0.59 -0.75 4.63 4.45 1x5hA5 ASP 66 HB2 -0.06 -0.10 0.01 -0.04 2.71 2.52 1x5hA5 ASP 66 HB3 -0.09 0.02 0.08 -0.04 2.70 2.67 1x5hA5 VAL 67 H -0.07 0.17 0.27 -0.55 8.24 8.05 1x5hA5 VAL 67 HA -0.19 0.29 0.99 -0.75 4.13 4.47 1x5hA5 VAL 67 HB -0.02 -0.07 -0.07 -0.04 2.12 1.91 1x5hA5 VAL 67 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 1x5hA5 VAL 67 HG23 -0.03 0.09 -0.24 -0.04 0.95 0.72 1x5hA5 THR 68 H -0.34 0.50 0.31 -0.55 8.28 8.20 1x5hA5 THR 68 HA -0.11 0.12 1.02 -0.75 4.39 4.67 1x5hA5 THR 68 HB -0.87 0.03 0.13 -0.04 4.32 3.57 1x5hA5 THR 68 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 1x5hA5 GLU 69 H -0.01 0.12 0.16 -0.55 8.60 8.33 1x5hA5 GLU 69 HA 0.06 0.14 0.63 -0.75 4.29 4.36 1x5hA5 GLU 69 HB2 0.02 0.02 -0.00 -0.04 2.09 2.08 1x5hA5 GLU 69 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1x5hA5 GLU 69 HG2 0.03 -0.05 -0.12 -0.04 2.34 2.16 1x5hA5 GLU 69 HG3 0.02 0.00 -0.09 -0.04 2.34 2.23 1x5hA5 THR 70 H 0.09 0.21 0.08 -0.55 8.28 8.11 1x5hA5 THR 70 HA 0.09 0.06 0.80 -0.75 4.39 4.58 1x5hA5 THR 70 HB 0.16 0.14 0.21 -0.04 4.32 4.78 1x5hA5 THR 70 HG23 0.08 -0.01 -0.05 -0.04 1.22 1.20 1x5hA5 LEU 71 H 0.06 0.13 0.12 -0.55 8.37 8.13 1x5hA5 LEU 71 HA 0.07 0.32 0.89 -0.75 4.35 4.87 1x5hA5 LEU 71 HB2 0.04 -0.00 0.06 -0.04 1.64 1.70 1x5hA5 LEU 71 HB3 0.06 -0.00 -0.06 -0.04 1.64 1.59 1x5hA5 LEU 71 HG 0.03 -0.07 -0.15 -0.04 1.64 1.42 1x5hA5 LEU 71 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 1x5hA5 LEU 71 HD23 0.03 0.03 -0.36 -0.04 0.89 0.54 1x5hA5 VAL 72 H 0.13 0.13 0.19 -0.55 8.24 8.14 1x5hA5 VAL 72 HA 0.10 0.20 0.97 -0.75 4.13 4.64 1x5hA5 VAL 72 HB 0.17 -0.03 0.13 -0.04 2.12 2.36 1x5hA5 VAL 72 HG13 0.16 0.09 0.04 -0.04 0.97 1.21 1x5hA5 VAL 72 HG23 0.37 0.04 0.19 -0.04 0.95 1.50 1x5hA5 SER 73 H 0.22 0.26 0.36 -0.55 8.46 8.74 1x5hA5 SER 73 HA 0.08 0.17 0.54 -0.75 4.49 4.52 1x5hA5 SER 73 HB2 0.07 0.17 -0.33 -0.04 3.95 3.81 1x5hA5 SER 73 HB3 0.09 -0.09 -0.12 -0.04 3.93 3.76 1x5hA5 GLY 74 H 0.06 0.20 0.20 -0.55 8.43 8.34 1x5hA5 GLY 74 HA2 0.04 -0.07 -0.28 -0.51 4.01 3.19 1x5hA5 GLY 74 HA3 0.04 0.19 0.17 -0.51 4.01 3.90 1x5hA5 THR 75 H 0.08 0.07 -0.10 -0.55 8.28 7.79 1x5hA5 THR 75 HA 0.13 0.24 0.72 -0.75 4.39 4.73 1x5hA5 THR 75 HB 0.05 0.02 0.04 -0.04 4.32 4.38 1x5hA5 THR 75 HG23 0.03 -0.01 0.01 -0.04 1.22 1.20 1x5hA5 GLN 76 H 0.22 0.33 -0.78 -0.55 8.47 7.70 1x5hA5 GLN 76 HA -0.04 0.15 0.92 -0.75 4.36 4.64 1x5hA5 GLN 76 HB2 0.07 -0.03 -0.10 -0.04 2.15 2.05 1x5hA5 GLN 76 HB3 0.19 -0.05 0.16 -0.04 2.02 2.28 1x5hA5 GLN 76 HG2 0.11 0.09 0.00 -0.04 2.40 2.56 1x5hA5 GLN 76 HG3 -0.06 -0.08 0.07 -0.04 2.39 2.28 1x5hA5 GLN 76 HE21 0.03 0.58 0.20 -0.04 6.97 7.74 1x5hA5 GLN 76 HE22 0.03 -0.06 0.04 -0.04 7.69 7.66 1x5hA5 LEU 77 H -0.30 0.20 0.07 -0.55 8.37 7.79 1x5hA5 LEU 77 HA -1.67 0.20 0.79 -0.75 4.35 2.92 1x5hA5 LEU 77 HB2 -0.49 -0.04 0.12 -0.04 1.64 1.19 1x5hA5 LEU 77 HB3 -1.00 0.36 0.25 -0.04 1.64 1.21 1x5hA5 LEU 77 HG -0.23 -0.08 -0.29 -0.04 1.64 0.99 1x5hA5 LEU 77 HD13 -0.17 0.00 0.03 -0.04 0.93 0.76 1x5hA5 LEU 77 HD23 -0.34 0.02 -0.19 -0.04 0.89 0.33 1x5hA5 SER 78 H -0.52 0.13 -0.24 -0.55 8.46 7.29 1x5hA5 SER 78 HA -0.66 0.45 0.80 -0.75 4.49 4.33 1x5hA5 SER 78 HB2 -0.37 -0.00 0.08 -0.04 3.95 3.62 1x5hA5 SER 78 HB3 -0.26 0.05 -0.18 -0.04 3.93 3.50 1x5hA5 GLN 79 H -0.18 0.39 0.29 -0.55 8.47 8.43 1x5hA5 GLN 79 HA 0.00 0.08 0.53 -0.75 4.36 4.22 1x5hA5 GLN 79 HB2 0.25 0.14 -0.18 -0.04 2.15 2.32 1x5hA5 GLN 79 HB3 0.19 -0.03 -0.10 -0.04 2.02 2.04 1x5hA5 GLN 79 HG2 0.08 0.09 -0.13 -0.04 2.40 2.40 1x5hA5 GLN 79 HG3 0.02 -0.04 -0.28 -0.04 2.39 2.04 1x5hA5 GLN 79 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 1x5hA5 GLN 79 HE22 0.03 -0.01 0.07 -0.04 7.69 7.75 1x5hA5 LEU 80 H -0.02 0.24 0.11 -0.55 8.37 8.16 1x5hA5 LEU 80 HA -0.09 0.16 0.89 -0.75 4.35 4.56 1x5hA5 LEU 80 HB2 -0.04 0.01 -0.10 -0.04 1.64 1.46 1x5hA5 LEU 80 HB3 -0.03 0.03 0.12 -0.04 1.64 1.72 1x5hA5 LEU 80 HG -0.04 -0.02 -0.34 -0.04 1.64 1.20 1x5hA5 LEU 80 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1x5hA5 LEU 80 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 1x5hA5 ILE 81 H -0.14 0.50 0.04 -0.55 8.25 8.10 1x5hA5 ILE 81 HA -0.07 0.17 0.81 -0.75 4.18 4.34 1x5hA5 ILE 81 HB -0.23 -0.03 0.18 -0.04 1.89 1.76 1x5hA5 ILE 81 HG12 -0.15 -0.07 -0.14 -0.04 1.49 1.09 1x5hA5 ILE 81 HG13 -0.23 0.03 -0.09 -0.04 1.21 0.88 1x5hA5 ILE 81 HG23 -0.35 0.05 -0.16 -0.04 0.93 0.42 1x5hA5 ILE 81 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.70 1x5hA5 GLU 82 H -0.03 0.23 0.13 -0.55 8.60 8.38 1x5hA5 GLU 82 HA -0.03 0.26 0.94 -0.75 4.29 4.70 1x5hA5 GLU 82 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 1x5hA5 GLU 82 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.98 1x5hA5 GLU 82 HG2 -0.01 -0.05 -0.10 -0.04 2.34 2.14 1x5hA5 GLU 82 HG3 -0.02 -0.07 -0.25 -0.04 2.34 1.96 1x5hA5 GLY 83 H -0.01 0.13 0.24 -0.55 8.43 8.25 1x5hA5 GLY 83 HA2 0.01 -0.03 0.36 -0.51 4.01 3.83 1x5hA5 GLY 83 HA3 0.01 0.11 0.66 -0.51 4.01 4.29 1x5hA5 LEU 84 H -0.01 0.16 0.22 -0.55 8.37 8.19 1x5hA5 LEU 84 HA -0.07 0.21 0.85 -0.75 4.35 4.59 1x5hA5 LEU 84 HB2 -0.05 -0.01 -0.13 -0.04 1.64 1.41 1x5hA5 LEU 84 HB3 -0.36 -0.00 0.03 -0.04 1.64 1.27 1x5hA5 LEU 84 HG -0.09 -0.03 -0.59 -0.04 1.64 0.89 1x5hA5 LEU 84 HD13 -0.09 -0.04 -0.41 -0.04 0.93 0.35 1x5hA5 LEU 84 HD23 -0.28 0.00 -0.24 -0.04 0.89 0.34 1x5hA5 ASP 85 H 0.17 0.14 0.12 -0.55 8.40 8.29 1x5hA5 ASP 85 HA 0.09 0.11 0.82 -0.75 4.63 4.89 1x5hA5 ASP 85 HB2 0.18 0.06 -0.06 -0.04 2.71 2.85 1x5hA5 ASP 85 HB3 0.09 -0.02 0.07 -0.04 2.70 2.80 1x5hA5 ARG 86 H 0.08 0.06 0.08 -0.55 8.46 8.12 1x5hA5 ARG 86 HA 0.09 0.14 0.46 -0.75 4.34 4.27 1x5hA5 ARG 86 HB2 0.07 0.09 -0.04 -0.04 1.90 1.98 1x5hA5 ARG 86 HB3 0.07 -0.08 -0.02 -0.04 1.80 1.74 1x5hA5 ARG 86 HG2 0.05 -0.06 0.05 -0.04 1.67 1.67 1x5hA5 ARG 86 HG3 0.05 -0.01 -0.08 -0.04 1.67 1.59 1x5hA5 ARG 86 HD2 0.04 0.05 0.04 -0.04 3.22 3.32 1x5hA5 ARG 86 HD3 0.05 0.01 0.08 -0.04 3.22 3.32 1x5hA5 GLY 87 H 0.06 0.13 -0.35 -0.55 8.43 7.72 1x5hA5 GLY 87 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 1x5hA5 GLY 87 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 1x5hA5 THR 88 H 0.02 0.09 -0.25 -0.55 8.28 7.59 1x5hA5 THR 88 HA -0.14 0.06 0.74 -0.75 4.39 4.30 1x5hA5 THR 88 HB -0.03 0.04 -0.08 -0.04 4.32 4.21 1x5hA5 THR 88 HG23 -0.38 0.02 -0.03 -0.04 1.22 0.78 1x5hA5 GLU 89 H -0.21 0.11 0.10 -0.55 8.60 8.05 1x5hA5 GLU 89 HA -0.09 0.18 0.41 -0.75 4.29 4.04 1x5hA5 GLU 89 HB2 -0.09 0.01 0.04 -0.04 2.09 2.01 1x5hA5 GLU 89 HB3 -0.16 -0.07 0.06 -0.04 1.99 1.78 1x5hA5 GLU 89 HG2 -0.06 -0.02 -0.20 -0.04 2.34 2.02 1x5hA5 GLU 89 HG3 -0.01 -0.02 -0.18 -0.04 2.34 2.08 1x5hA5 TYR 90 H 0.08 0.42 0.35 -0.55 8.29 8.60 1x5hA5 TYR 90 HA -0.10 0.06 0.95 -0.75 4.56 4.71 1x5hA5 TYR 90 HB2 0.22 0.01 0.10 -0.04 3.06 3.35 1x5hA5 TYR 90 HB3 -0.34 0.06 -0.02 -0.04 2.98 2.64 1x5hA5 TYR 90 HD2 0.02 0.04 -0.01 -0.04 7.15 7.16 1x5hA5 TYR 90 HE2 0.03 0.07 0.02 -0.04 6.85 6.92 1x5hA5 ASN 91 H -0.12 0.59 0.23 -0.55 8.53 8.69 1x5hA5 ASN 91 HA 0.15 0.32 0.78 -0.75 4.76 5.25 1x5hA5 ASN 91 HB2 -0.35 -0.01 -0.04 -0.04 2.88 2.44 1x5hA5 ASN 91 HB3 0.04 0.04 -0.18 -0.04 2.79 2.65 1x5hA5 ASN 91 HD21 -0.05 -0.21 -0.52 -0.04 7.03 6.20 1x5hA5 ASN 91 HD22 -0.04 0.00 -0.22 -0.04 7.74 7.44 1x5hA5 PHE 92 H 0.43 0.59 0.31 -0.55 8.34 9.12 1x5hA5 PHE 92 HA 0.38 0.25 1.08 -0.75 4.62 5.58 1x5hA5 PHE 92 HB2 0.10 -0.01 0.00 -0.04 3.15 3.20 1x5hA5 PHE 92 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.02 1x5hA5 PHE 92 HD2 0.03 0.08 -0.15 -0.04 7.28 7.20 1x5hA5 PHE 92 HE2 -0.34 0.01 -0.12 -0.04 7.38 6.88 1x5hA5 PHE 92 HZ -0.24 -0.01 -0.14 -0.04 7.32 6.89 1x5hA5 ARG 93 H 0.23 0.50 0.27 -0.55 8.46 8.91 1x5hA5 ARG 93 HA -0.12 0.07 0.72 -0.75 4.34 4.25 1x5hA5 ARG 93 HB2 -0.54 0.05 0.03 -0.04 1.90 1.40 1x5hA5 ARG 93 HB3 -0.91 0.06 -0.21 -0.04 1.80 0.71 1x5hA5 ARG 93 HG2 -0.33 0.07 -0.15 -0.04 1.67 1.22 1x5hA5 ARG 93 HG3 -0.19 -0.17 0.14 -0.04 1.67 1.41 1x5hA5 ARG 93 HD2 -0.27 -0.07 -0.15 -0.04 3.22 2.69 1x5hA5 ARG 93 HD3 -0.44 -0.02 -0.14 -0.04 3.22 2.58 1x5hA5 VAL 94 H -0.22 0.13 0.21 -0.55 8.24 7.82 1x5hA5 VAL 94 HA -0.39 0.22 0.96 -0.75 4.13 4.16 1x5hA5 VAL 94 HB -0.49 -0.01 0.07 -0.04 2.12 1.65 1x5hA5 VAL 94 HG13 -1.66 0.02 -0.17 -0.04 0.97 -0.88 1x5hA5 VAL 94 HG23 -0.66 -0.02 -0.19 -0.04 0.95 0.03 1x5hA5 ALA 95 H -0.22 0.36 0.24 -0.55 8.40 8.23 1x5hA5 ALA 95 HA -0.09 0.23 0.99 -0.75 4.34 4.72 1x5hA5 ALA 95 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.27 1x5hA5 ALA 96 H -0.04 0.34 0.23 -0.55 8.40 8.39 1x5hA5 ALA 96 HA -0.43 0.12 0.95 -0.75 4.34 4.23 1x5hA5 ALA 96 HB3 -0.13 0.01 0.09 -0.04 1.41 1.33 1x5hA5 LEU 97 H -0.30 0.33 0.39 -0.55 8.37 8.25 1x5hA5 LEU 97 HA -0.08 0.13 1.00 -0.75 4.35 4.65 1x5hA5 LEU 97 HB2 -0.08 -0.06 0.15 -0.04 1.64 1.60 1x5hA5 LEU 97 HB3 -0.05 0.14 0.13 -0.04 1.64 1.82 1x5hA5 LEU 97 HG -0.08 -0.08 -0.43 -0.04 1.64 1.00 1x5hA5 LEU 97 HD13 -0.02 -0.04 -0.28 -0.04 0.93 0.55 1x5hA5 LEU 97 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 1x5hA5 THR 98 H -0.05 0.48 0.15 -0.55 8.28 8.30 1x5hA5 THR 98 HA -0.05 0.09 0.88 -0.75 4.39 4.55 1x5hA5 THR 98 HB -0.03 -0.07 0.13 -0.04 4.32 4.31 1x5hA5 THR 98 HG23 -0.06 0.09 -0.48 -0.04 1.22 0.73 1x5hA5 ILE 99 H -0.02 0.24 0.16 -0.55 8.25 8.08 1x5hA5 ILE 99 HA -0.01 0.08 0.40 -0.75 4.18 3.89 1x5hA5 ILE 99 HB -0.01 -0.00 0.14 -0.04 1.89 1.98 1x5hA5 ILE 99 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 1x5hA5 ILE 99 HG13 -0.01 0.04 -0.07 -0.04 1.21 1.13 1x5hA5 ILE 99 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.88 1x5hA5 ILE 99 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.87 1x5hA5 ASN 100 H -0.02 0.08 -0.28 -0.55 8.53 7.77 1x5hA5 ASN 100 HA -0.01 0.04 0.33 -0.75 4.76 4.36 1x5hA5 ASN 100 HB2 -0.02 0.04 -0.14 -0.04 2.88 2.72 1x5hA5 ASN 100 HB3 -0.01 -0.08 -0.16 -0.04 2.79 2.50 1x5hA5 ASN 100 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1x5hA5 ASN 100 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1x5hA5 GLY 101 H -0.02 0.38 -0.64 -0.55 8.43 7.60 1x5hA5 GLY 101 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1x5hA5 GLY 101 HA3 -0.02 0.07 0.89 -0.51 4.01 4.44 1x5hA5 THR 102 H -0.02 0.14 0.15 -0.55 8.28 8.00 1x5hA5 THR 102 HA -0.04 0.13 1.02 -0.75 4.39 4.75 1x5hA5 THR 102 HB -0.03 0.12 0.12 -0.04 4.32 4.48 1x5hA5 THR 102 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.06 1x5hA5 GLY 103 H -0.05 0.16 0.30 -0.55 8.43 8.29 1x5hA5 GLY 103 HA2 -0.04 0.29 0.95 -0.51 4.01 4.70 1x5hA5 GLY 103 HA3 -0.05 0.08 0.42 -0.51 4.01 3.95 1x5hA5 PRO 104 HA -0.05 0.06 0.40 -0.51 4.44 4.33 1x5hA5 PRO 104 HB2 -0.05 0.04 -0.13 -0.04 2.28 2.10 1x5hA5 PRO 104 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.97 1x5hA5 PRO 104 HG2 -0.02 0.11 -0.66 -0.04 2.03 1.42 1x5hA5 PRO 104 HG3 -0.02 -0.12 -0.46 -0.04 2.03 1.39 1x5hA5 PRO 104 HD2 -0.03 0.13 0.15 -0.04 3.68 3.89 1x5hA5 PRO 104 HD3 -0.03 0.44 0.03 -0.04 3.65 4.05 1x5hA5 ALA 105 H -0.10 0.14 0.15 -0.55 8.40 8.05 1x5hA5 ALA 105 HA -0.15 0.32 0.99 -0.75 4.34 4.75 1x5hA5 ALA 105 HB3 -0.23 -0.00 -0.08 -0.04 1.41 1.06 1x5hA5 THR 106 H -0.21 0.43 0.26 -0.55 8.28 8.21 1x5hA5 THR 106 HA -0.12 0.03 0.57 -0.75 4.39 4.12 1x5hA5 THR 106 HB -0.08 -0.07 0.19 -0.04 4.32 4.32 1x5hA5 THR 106 HG23 -0.09 0.03 0.12 -0.04 1.22 1.24 1x5hA5 ASP 107 H -0.09 0.04 0.16 -0.55 8.40 7.96 1x5hA5 ASP 107 HA -0.18 0.06 0.32 -0.75 4.63 4.08 1x5hA5 ASP 107 HB2 -0.03 -0.00 0.14 -0.04 2.71 2.78 1x5hA5 ASP 107 HB3 0.00 0.01 -0.06 -0.04 2.70 2.61 1x5hA5 TRP 108 H 0.11 0.08 0.08 -0.55 7.97 7.69 1x5hA5 TRP 108 HA 0.03 0.28 0.62 -0.75 4.62 4.78 1x5hA5 TRP 108 HB2 0.01 -0.05 0.15 -0.04 3.23 3.30 1x5hA5 TRP 108 HB3 0.01 -0.03 -0.03 -0.04 3.23 3.13 1x5hA5 TRP 108 HD1 -0.01 -0.04 -0.04 -0.04 7.22 7.10 1x5hA5 TRP 108 HE1 -0.02 -0.02 -0.11 -0.04 10.20 10.02 1x5hA5 TRP 108 HE3 0.01 0.00 -0.31 -0.04 7.59 7.25 1x5hA5 TRP 108 HZ2 -0.03 -0.02 -0.17 -0.04 7.44 7.18 1x5hA5 TRP 108 HZ3 -0.01 0.11 -0.38 -0.04 7.13 6.81 1x5hA5 TRP 108 HH2 -0.04 -0.04 -0.33 -0.04 7.19 6.75 1x5hA5 LEU 109 H 0.25 0.63 0.23 -0.55 8.37 8.92 1x5hA5 LEU 109 HA 0.15 0.05 0.66 -0.75 4.35 4.45 1x5hA5 LEU 109 HB2 0.12 0.05 0.02 -0.04 1.64 1.78 1x5hA5 LEU 109 HB3 0.20 -0.03 0.07 -0.04 1.64 1.84 1x5hA5 LEU 109 HG 0.11 0.07 -0.12 -0.04 1.64 1.66 1x5hA5 LEU 109 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.91 1x5hA5 LEU 109 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.76 1x5hA5 SER 110 H 0.13 0.15 0.19 -0.55 8.46 8.38 1x5hA5 SER 110 HA 0.14 0.23 0.62 -0.75 4.49 4.72 1x5hA5 SER 110 HB2 0.03 -0.06 -0.08 -0.04 3.95 3.80 1x5hA5 SER 110 HB3 0.05 0.03 -0.03 -0.04 3.93 3.93 1x5hA5 ALA 111 H 0.19 0.64 0.37 -0.55 8.40 9.06 1x5hA5 ALA 111 HA 0.07 0.14 0.91 -0.75 4.34 4.71 1x5hA5 ALA 111 HB3 0.17 0.03 -0.04 -0.04 1.41 1.53 1x5hA5 GLU 112 H -0.00 0.21 0.10 -0.55 8.60 8.37 1x5hA5 GLU 112 HA 0.01 0.16 0.75 -0.75 4.29 4.45 1x5hA5 GLU 112 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.98 1x5hA5 GLU 112 HB3 -0.03 0.04 0.10 -0.04 1.99 2.06 1x5hA5 GLU 112 HG2 -0.02 0.10 -0.16 -0.04 2.34 2.23 1x5hA5 GLU 112 HG3 -0.04 -0.09 -0.27 -0.04 2.34 1.90 1x5hA5 THR 113 H 0.06 0.31 0.07 -0.55 8.28 8.17 1x5hA5 THR 113 HA -0.25 0.10 0.31 -0.75 4.39 3.79 1x5hA5 THR 113 HB 0.04 -0.09 0.10 -0.04 4.32 4.33 1x5hA5 THR 113 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 1x5hA5 PHE 114 H -0.14 0.17 0.05 -0.55 8.34 7.88 1x5hA5 PHE 114 HA 0.03 0.12 0.64 -0.75 4.62 4.65 1x5hA5 PHE 114 HB2 0.03 -0.07 0.10 -0.04 3.15 3.17 1x5hA5 PHE 114 HB3 0.02 0.05 0.14 -0.04 3.06 3.23 1x5hA5 PHE 114 HD2 0.02 -0.07 -0.04 -0.04 7.28 7.15 1x5hA5 PHE 114 HE2 0.02 0.20 0.01 -0.04 7.38 7.57 1x5hA5 PHE 114 HZ 0.02 -0.00 0.03 -0.04 7.32 7.32 1x5hA5 GLU 115 H 0.15 0.24 0.22 -0.55 8.60 8.66 1x5hA5 GLU 115 HA 0.07 -0.02 0.31 -0.75 4.29 3.90 1x5hA5 GLU 115 HB2 0.08 -0.01 0.12 -0.04 2.09 2.23 1x5hA5 GLU 115 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 1x5hA5 GLU 115 HG2 0.04 0.03 0.07 -0.04 2.34 2.45 1x5hA5 GLU 115 HG3 0.06 0.01 0.13 -0.04 2.34 2.49 1x5hA5 SER 116 H 0.13 0.05 -0.59 -0.55 8.46 7.51 1x5hA5 SER 116 HA 0.06 0.16 0.79 -0.75 4.49 4.75 1x5hA5 SER 116 HB2 0.04 0.03 -0.22 -0.04 3.95 3.76 1x5hA5 SER 116 HB3 0.03 -0.01 -0.11 -0.04 3.93 3.79 1x5hA5 ASP 117 H 0.04 0.17 0.09 -0.55 8.40 8.15 1x5hA5 ASP 117 HA 0.07 0.04 0.50 -0.75 4.63 4.48 1x5hA5 ASP 117 HB2 0.03 0.03 0.24 -0.04 2.71 2.96 1x5hA5 ASP 117 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 1x5hA5 LEU 118 H -0.06 0.40 0.30 -0.55 8.37 8.45 1x5hA5 LEU 118 HA -0.06 0.14 0.90 -0.75 4.35 4.57 1x5hA5 LEU 118 HB2 -0.08 -0.02 -0.09 -0.04 1.64 1.41 1x5hA5 LEU 118 HB3 -0.22 0.00 0.11 -0.04 1.64 1.49 1x5hA5 LEU 118 HG -0.07 -0.02 -0.06 -0.04 1.64 1.45 1x5hA5 LEU 118 HD13 -0.10 -0.00 -0.31 -0.04 0.93 0.48 1x5hA5 LEU 118 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1x5hA5 ASP 119 H -0.05 0.17 0.07 -0.55 8.40 8.04 1x5hA5 ASP 119 HA -0.06 0.08 0.47 -0.75 4.63 4.36 1x5hA5 ASP 119 HB2 -0.03 0.06 0.02 -0.04 2.71 2.72 1x5hA5 ASP 119 HB3 -0.02 -0.02 0.10 -0.04 2.70 2.72 1x5hA5 GLU 120 H -0.12 0.21 0.33 -0.55 8.60 8.48 1x5hA5 GLU 120 HA -0.09 0.05 0.64 -0.75 4.29 4.14 1x5hA5 GLU 120 HB2 -0.24 0.03 0.10 -0.04 2.09 1.95 1x5hA5 GLU 120 HB3 -0.11 0.01 0.12 -0.04 1.99 1.97 1x5hA5 GLU 120 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.18 1x5hA5 GLU 120 HG3 -0.05 0.12 -0.19 -0.04 2.34 2.19 1x5hA5 THR 121 H -0.04 0.13 0.19 -0.55 8.28 8.01 1x5hA5 THR 121 HA -0.02 0.15 0.88 -0.75 4.39 4.64 1x5hA5 THR 121 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 1x5hA5 THR 121 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 1x5hA5 ARG 122 H -0.01 0.20 0.18 -0.55 8.46 8.27 1x5hA5 ARG 122 HA -0.01 0.18 0.84 -0.75 4.34 4.59 1x5hA5 ARG 122 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 1x5hA5 ARG 122 HB3 -0.00 0.04 -0.15 -0.04 1.80 1.64 1x5hA5 ARG 122 HG2 -0.00 0.02 -0.10 -0.04 1.67 1.55 1x5hA5 ARG 122 HG3 -0.01 -0.05 -0.00 -0.04 1.67 1.56 1x5hA5 ARG 122 HD2 -0.01 -0.04 -0.22 -0.04 3.22 2.91 1x5hA5 ARG 122 HD3 -0.01 0.06 -0.72 -0.04 3.22 2.50 1x5hA5 VAL 123 H -0.01 0.17 0.16 -0.55 8.24 8.01 1x5hA5 VAL 123 HA -0.01 0.20 0.98 -0.75 4.13 4.54 1x5hA5 VAL 123 HB -0.01 0.08 0.06 -0.04 2.12 2.20 1x5hA5 VAL 123 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.76 1x5hA5 VAL 123 HG23 -0.01 -0.01 0.09 -0.04 0.95 0.98 1x5hA5 PRO 124 HA -0.02 0.09 0.38 -0.51 4.44 4.37 1x5hA5 PRO 124 HB2 -0.02 0.01 0.03 -0.04 2.28 2.25 1x5hA5 PRO 124 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1x5hA5 PRO 124 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.96 1x5hA5 PRO 124 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 1x5hA5 PRO 124 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 1x5hA5 PRO 124 HD3 -0.01 0.19 0.18 -0.04 3.65 3.96 1x5hA5 GLU 125 H -0.02 0.18 0.12 -0.55 8.60 8.33 1x5hA5 GLU 125 HA -0.02 0.14 0.79 -0.75 4.29 4.45 1x5hA5 GLU 125 HB2 -0.02 0.04 -0.18 -0.04 2.09 1.88 1x5hA5 GLU 125 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1x5hA5 GLU 125 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1x5hA5 GLU 125 HG3 -0.01 0.06 -0.10 -0.04 2.34 2.25 1x5hA5 VAL 126 H -0.01 0.17 0.10 -0.55 8.24 7.96 1x5hA5 VAL 126 HA -0.02 0.10 0.82 -0.75 4.13 4.29 1x5hA5 VAL 126 HB -0.01 -0.03 0.04 -0.04 2.12 2.07 1x5hA5 VAL 126 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.95 1x5hA5 VAL 126 HG23 -0.01 0.05 0.01 -0.04 0.95 0.96 1x5hA5 SER 127 H -0.02 0.12 0.18 -0.55 8.46 8.20 1x5hA5 SER 127 HA -0.01 0.20 0.85 -0.75 4.49 4.77 1x5hA5 SER 127 HB2 -0.01 0.01 0.14 -0.04 3.95 4.04 1x5hA5 SER 127 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.87 1x5hA5 GLY 128 H -0.01 0.18 0.17 -0.55 8.43 8.23 1x5hA5 GLY 128 HA2 -0.01 0.18 0.88 -0.51 4.01 4.55 1x5hA5 GLY 128 HA3 -0.01 0.05 0.29 -0.51 4.01 3.84 1x5hA5 PRO 129 HA -0.01 0.02 0.44 -0.51 4.44 4.39 1x5hA5 PRO 129 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.26 1x5hA5 PRO 129 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1x5hA5 PRO 129 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1x5hA5 PRO 129 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1x5hA5 PRO 129 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1x5hA5 PRO 129 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 1x5hA5 SER 130 H -0.01 -0.02 0.18 -0.55 8.46 8.07 1x5hA5 SER 130 HA -0.00 0.25 0.89 -0.75 4.49 4.87 1x5hA5 SER 130 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 1x5hA5 SER 130 HB3 -0.00 0.06 0.03 -0.04 3.93 3.97 1x5hA5 SER 131 H -0.00 -0.04 0.15 -0.55 8.46 8.02 1x5hA5 SER 131 HA -0.00 0.01 0.33 -0.75 4.49 4.08 1x5hA5 SER 131 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 1x5hA5 SER 131 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.90 1x5hA5 GLY 132 H -0.00 0.07 0.09 -0.55 8.43 8.04 1x5hA5 GLY 132 HA2 -0.00 0.15 0.20 -0.51 4.01 3.85 1x5hA5 GLY 132 HA3 -0.00 0.00 0.21 -0.51 4.01 3.71