============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 2 1.040 1.400 66.307 27.812 -99.200 -91.000 TRP6 2 1.020 3.098 64.795 28.443 -99.200 -91.000 PHE 17 1.000 -8.578 41.715 9.875 -99.200 -91.000 TYR 36 0.840 -14.856 62.165 17.042 -99.200 -91.000 PHE 51 1.000 -4.831 51.632 10.806 -99.200 -91.000 PHE 74 1.000 -0.324 51.944 7.628 -99.200 -91.000 HIS 75 0.900 4.506 59.258 10.615 -99.200 -91.000 HIS 79 0.900 -8.445 65.715 9.631 -99.200 -91.000 PHE 108 1.000 22.337 31.111 1.085 -99.200 -91.000 HIS 110 0.900 25.221 36.072 -7.651 -99.200 -91.000 TRP 113 1.040 26.563 32.306 -3.764 -99.200 -91.000 TRP6 113 1.020 27.059 34.566 -3.297 -99.200 -91.000 TYR 126 0.840 37.914 34.282 1.851 -99.200 -91.000 TYR 147 0.840 25.294 33.297 5.989 -99.200 -91.000 PHE 162 1.000 36.532 23.227 0.827 -99.200 -91.000 TYR 186 0.840 36.407 18.898 -2.752 -99.200 -91.000 TYR 201 0.840 10.990 28.007 18.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qviA1 ASP 1 HA -0.08 -0.12 0.20 -0.75 4.63 3.89 2qviA1 ASP 1 HB2 -0.02 -0.03 0.01 -0.04 2.71 2.63 2qviA1 ASP 1 HB3 0.03 0.13 -0.09 -0.04 2.70 2.73 2qviA1 TRP 2 H 0.13 0.03 0.09 -0.55 7.97 7.66 2qviA1 TRP 2 HA 0.00 0.04 0.47 -0.75 4.62 4.38 2qviA1 TRP 2 HB2 -0.00 -0.04 0.12 -0.04 3.23 3.27 2qviA1 TRP 2 HB3 -0.00 0.05 -0.05 -0.04 3.23 3.19 2qviA1 TRP 2 HD1 0.00 -0.02 0.04 -0.04 7.22 7.20 2qviA1 TRP 2 HE1 0.00 -0.01 0.00 -0.04 10.20 10.15 2qviA1 TRP 2 HE3 -0.00 0.00 0.09 -0.04 7.59 7.64 2qviA1 TRP 2 HZ2 -0.00 -0.02 -0.00 -0.04 7.44 7.38 2qviA1 TRP 2 HZ3 -0.00 0.01 0.02 -0.04 7.13 7.12 2qviA1 TRP 2 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.14 2qviA1 VAL 3 H 0.34 0.11 0.17 -0.55 8.24 8.31 2qviA1 VAL 3 HA 0.11 0.19 1.02 -0.75 4.13 4.70 2qviA1 VAL 3 HB 0.10 -0.04 0.06 -0.04 2.12 2.20 2qviA1 VAL 3 HG13 0.05 0.04 -0.09 -0.04 0.97 0.92 2qviA1 VAL 3 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 2qviA1 ILE 4 H 0.06 0.13 0.12 -0.55 8.25 8.01 2qviA1 ILE 4 HA 0.05 0.05 0.34 -0.75 4.18 3.86 2qviA1 ILE 4 HB 0.03 0.03 0.13 -0.04 1.89 2.04 2qviA1 ILE 4 HG12 0.04 -0.05 0.08 -0.04 1.49 1.52 2qviA1 ILE 4 HG13 0.02 0.09 0.05 -0.04 1.21 1.32 2qviA1 ILE 4 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 2qviA1 ILE 4 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2qviA1 PRO 5 HA 0.03 0.09 0.47 -0.51 4.44 4.52 2qviA1 PRO 5 HB2 0.00 -0.04 0.12 -0.04 2.28 2.32 2qviA1 PRO 5 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2qviA1 PRO 5 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.05 2qviA1 PRO 5 HG3 0.02 0.08 0.12 -0.04 2.03 2.20 2qviA1 PRO 5 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 2qviA1 PRO 5 HD3 0.03 0.19 0.24 -0.04 3.65 4.06 2qviA1 PRO 6 HA 0.00 0.11 0.62 -0.51 4.44 4.66 2qviA1 PRO 6 HB2 0.01 -0.05 0.05 -0.04 2.28 2.24 2qviA1 PRO 6 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2qviA1 PRO 6 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 2qviA1 PRO 6 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 2qviA1 PRO 6 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 2qviA1 PRO 6 HD3 0.03 0.25 0.26 -0.04 3.65 4.15 2qviA1 ILE 7 H 0.02 0.38 0.37 -0.55 8.25 8.47 2qviA1 ILE 7 HA 0.02 0.10 0.69 -0.75 4.18 4.24 2qviA1 ILE 7 HB 0.07 -0.04 0.11 -0.04 1.89 1.98 2qviA1 ILE 7 HG12 0.03 0.07 0.01 -0.04 1.49 1.55 2qviA1 ILE 7 HG13 0.04 0.05 0.12 -0.04 1.21 1.38 2qviA1 ILE 7 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 2qviA1 ILE 7 HD13 0.08 -0.03 -0.01 -0.04 0.88 0.87 2qviA1 ASN 8 H 0.02 0.20 0.17 -0.55 8.53 8.37 2qviA1 ASN 8 HA 0.03 0.22 0.95 -0.75 4.76 5.21 2qviA1 ASN 8 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 2qviA1 ASN 8 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.70 2qviA1 ASN 8 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 2qviA1 ASN 8 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2qviA1 LEU 9 H 0.04 0.73 0.26 -0.55 8.37 8.86 2qviA1 LEU 9 HA 0.03 0.22 0.97 -0.75 4.35 4.81 2qviA1 LEU 9 HB2 0.06 0.01 0.04 -0.04 1.64 1.71 2qviA1 LEU 9 HB3 0.04 0.06 -0.01 -0.04 1.64 1.70 2qviA1 LEU 9 HG 0.02 0.07 -0.09 -0.04 1.64 1.60 2qviA1 LEU 9 HD13 0.07 -0.07 -0.46 -0.04 0.93 0.42 2qviA1 LEU 9 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2qviA1 PRO 10 HA 0.03 0.09 0.70 -0.51 4.44 4.76 2qviA1 PRO 10 HB2 0.02 0.13 -0.02 -0.04 2.28 2.36 2qviA1 PRO 10 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 2qviA1 PRO 10 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 2qviA1 PRO 10 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2qviA1 PRO 10 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 2qviA1 PRO 10 HD3 0.02 0.15 0.11 -0.04 3.65 3.89 2qviA1 GLU 11 H 0.04 0.28 0.14 -0.55 8.60 8.51 2qviA1 GLU 11 HA 0.06 -0.05 0.23 -0.75 4.29 3.77 2qviA1 GLU 11 HB2 0.05 0.30 0.20 -0.04 2.09 2.59 2qviA1 GLU 11 HB3 0.05 -0.18 0.02 -0.04 1.99 1.85 2qviA1 GLU 11 HG2 0.03 0.06 0.05 -0.04 2.34 2.44 2qviA1 GLU 11 HG3 0.03 0.10 -0.15 -0.04 2.34 2.29 2qviA1 ASN 12 H 0.05 0.85 0.33 -0.55 8.53 9.21 2qviA1 ASN 12 HA 0.06 0.04 0.39 -0.75 4.76 4.49 2qviA1 ASN 12 HB2 0.04 0.10 -0.10 -0.04 2.88 2.88 2qviA1 ASN 12 HB3 0.04 0.01 0.16 -0.04 2.79 2.96 2qviA1 ASN 12 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 2qviA1 ASN 12 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 2qviA1 SER 13 H 0.11 -0.14 -0.09 -0.55 8.46 7.80 2qviA1 SER 13 HA 0.05 0.11 0.39 -0.75 4.49 4.29 2qviA1 SER 13 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 2qviA1 SER 13 HB3 0.12 0.12 0.11 -0.04 3.93 4.24 2qviA1 ARG 14 H -0.03 0.16 0.16 -0.55 8.46 8.20 2qviA1 ARG 14 HA 0.05 0.18 0.79 -0.75 4.34 4.61 2qviA1 GLY 15 H -0.38 -0.03 -0.29 -0.55 8.43 7.19 2qviA1 GLY 15 HA2 -1.86 0.09 -0.06 -0.51 4.01 1.67 2qviA1 GLY 15 HA3 -0.79 0.02 0.28 -0.51 4.01 3.01 2qviA1 PRO 16 HA -0.27 0.04 0.36 -0.51 4.44 4.06 2qviA1 PRO 16 HB2 -0.09 0.10 -0.04 -0.04 2.28 2.20 2qviA1 PRO 16 HB3 -0.09 0.02 0.10 -0.04 2.02 2.00 2qviA1 PRO 16 HG2 -0.14 0.03 -0.04 -0.04 2.03 1.84 2qviA1 PRO 16 HG3 -0.09 0.00 0.04 -0.04 2.03 1.95 2qviA1 PRO 16 HD2 -0.16 0.09 0.30 -0.04 3.68 3.87 2qviA1 PRO 16 HD3 -0.12 0.08 0.21 -0.04 3.65 3.77 2qviA1 PHE 17 H 0.01 0.18 0.13 -0.55 8.34 8.11 2qviA1 PHE 17 HA -0.05 0.08 0.72 -0.75 4.62 4.61 2qviA1 PHE 17 HB2 -0.03 0.02 0.06 -0.04 3.15 3.16 2qviA1 PHE 17 HB3 -0.05 0.06 0.06 -0.04 3.06 3.09 2qviA1 PHE 17 HD2 -0.05 0.07 -0.06 -0.04 7.28 7.20 2qviA1 PHE 17 HE2 -0.03 0.06 -0.24 -0.04 7.38 7.12 2qviA1 PHE 17 HZ -0.02 0.02 -0.36 -0.04 7.32 6.92 2qviA1 PRO 18 HA 0.19 0.14 0.47 -0.51 4.44 4.72 2qviA1 PRO 18 HB2 -0.01 -0.01 -0.06 -0.04 2.28 2.17 2qviA1 PRO 18 HB3 -0.01 0.02 -0.18 -0.04 2.02 1.80 2qviA1 PRO 18 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.96 2qviA1 PRO 18 HG3 0.03 0.05 -0.07 -0.04 2.03 2.00 2qviA1 PRO 18 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 2qviA1 PRO 18 HD3 0.04 0.16 0.14 -0.04 3.65 3.96 2qviA1 GLN 19 H 0.11 0.34 0.28 -0.55 8.47 8.65 2qviA1 GLN 19 HA -0.09 0.15 0.58 -0.75 4.36 4.24 2qviA1 GLN 19 HB2 0.04 0.00 0.18 -0.04 2.15 2.32 2qviA1 GLN 19 HB3 -0.05 -0.01 -0.01 -0.04 2.02 1.90 2qviA1 GLN 19 HG2 -0.10 -0.01 0.10 -0.04 2.40 2.35 2qviA1 GLN 19 HG3 -0.22 0.10 -0.01 -0.04 2.39 2.22 2qviA1 GLN 19 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.92 2qviA1 GLN 19 HE22 -0.18 -0.05 -0.03 -0.04 7.69 7.39 2qviA1 GLU 20 H -0.06 0.14 0.20 -0.55 8.60 8.34 2qviA1 GLU 20 HA -0.05 0.18 0.91 -0.75 4.29 4.57 2qviA1 GLU 20 HB2 -0.03 0.01 0.03 -0.04 2.09 2.05 2qviA1 GLU 20 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 2qviA1 GLU 20 HG2 -0.04 -0.01 0.07 -0.04 2.34 2.32 2qviA1 GLU 20 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.21 2qviA1 LEU 21 H -0.04 0.22 0.09 -0.55 8.37 8.09 2qviA1 LEU 21 HA -0.03 0.15 0.74 -0.75 4.35 4.46 2qviA1 LEU 21 HB2 -0.01 -0.62 0.31 -0.04 1.64 1.28 2qviA1 LEU 21 HB3 -0.02 0.04 0.08 -0.04 1.64 1.70 2qviA1 LEU 21 HG -0.07 0.52 0.25 -0.04 1.64 2.30 2qviA1 LEU 21 HD13 -0.05 -0.06 -0.10 -0.04 0.93 0.68 2qviA1 LEU 21 HD23 -0.10 -0.06 -0.46 -0.04 0.89 0.23 2qviA1 VAL 22 H -0.01 0.12 0.18 -0.55 8.24 7.97 2qviA1 VAL 22 HA -0.02 0.09 0.47 -0.75 4.13 3.91 2qviA1 VAL 22 HB 0.01 0.00 0.13 -0.04 2.12 2.22 2qviA1 VAL 22 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 2qviA1 VAL 22 HG23 -0.00 0.03 0.01 -0.04 0.95 0.94 2qviA1 ARG 23 H -0.03 0.18 -0.00 -0.55 8.46 8.05 2qviA1 ARG 23 HA -0.05 0.24 0.52 -0.75 4.34 4.30 2qviA1 ARG 23 HB2 -0.03 0.02 -0.12 -0.04 1.90 1.72 2qviA1 ARG 23 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.79 2qviA1 ARG 23 HG2 -0.07 0.03 -0.35 -0.04 1.67 1.25 2qviA1 ARG 23 HG3 -0.04 -0.08 -0.44 -0.04 1.67 1.06 2qviA1 ARG 23 HD2 -0.02 -0.01 -0.10 -0.04 3.22 3.05 2qviA1 ARG 23 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2qviA1 ILE 24 H -0.08 0.26 -0.11 -0.55 8.25 7.77 2qviA1 ILE 24 HA -0.08 0.03 0.54 -0.75 4.18 3.92 2qviA1 ILE 24 HB -0.04 -0.02 0.01 -0.04 1.89 1.80 2qviA1 ILE 24 HG12 -0.03 -0.02 -0.11 -0.04 1.49 1.29 2qviA1 ILE 24 HG13 -0.12 -0.01 -0.39 -0.04 1.21 0.65 2qviA1 ILE 24 HG23 -0.09 0.01 0.02 -0.04 0.93 0.84 2qviA1 ILE 24 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2qviA1 ARG 25 H -0.10 0.21 0.21 -0.55 8.46 8.23 2qviA1 ARG 25 HA -0.45 0.11 0.64 -0.75 4.34 3.89 2qviA1 ARG 25 HB2 0.01 -0.06 -0.02 -0.04 1.90 1.79 2qviA1 ARG 25 HB3 -0.19 0.29 -0.10 -0.04 1.80 1.75 2qviA1 ARG 25 HG2 -0.07 0.20 -0.10 -0.04 1.67 1.66 2qviA1 ARG 25 HG3 -0.03 -0.09 -0.06 -0.04 1.67 1.45 2qviA1 ARG 25 HD2 0.00 0.05 -0.09 -0.04 3.22 3.14 2qviA1 ARG 25 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 2qviA1 SER 26 H 0.18 0.15 0.09 -0.55 8.46 8.34 2qviA1 SER 26 HA 0.05 0.19 0.70 -0.75 4.49 4.68 2qviA1 SER 26 HB2 0.12 0.13 -0.01 -0.04 3.95 4.15 2qviA1 SER 26 HB3 0.21 -0.01 0.10 -0.04 3.93 4.18 2qviA1 ASP 27 H 0.04 0.23 0.14 -0.55 8.40 8.26 2qviA1 ASP 27 HA 0.03 0.16 0.34 -0.75 4.63 4.40 2qviA1 ASP 27 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 2qviA1 ASP 27 HB3 0.02 0.06 0.11 -0.04 2.70 2.84 2qviA1 ARG 28 H 0.06 0.02 -0.82 -0.55 8.46 7.16 2qviA1 ARG 28 HA 0.03 0.16 0.45 -0.75 4.34 4.23 2qviA1 ARG 28 HB2 0.05 -0.01 -0.04 -0.04 1.90 1.85 2qviA1 ARG 28 HB3 0.03 -0.04 -0.02 -0.04 1.80 1.73 2qviA1 ARG 28 HG2 0.04 -0.04 -0.08 -0.04 1.67 1.55 2qviA1 ARG 28 HG3 0.04 0.02 -0.08 -0.04 1.67 1.60 2qviA1 ARG 28 HD2 0.02 -0.02 0.02 -0.04 3.22 3.21 2qviA1 ARG 28 HD3 0.03 0.02 -0.09 -0.04 3.22 3.14 2qviA1 ASP 29 H 0.06 0.38 -0.17 -0.55 8.40 8.12 2qviA1 ASP 29 HA 0.02 0.02 0.20 -0.75 4.63 4.12 2qviA1 ASP 29 HB2 0.04 0.08 0.16 -0.04 2.71 2.94 2qviA1 ASP 29 HB3 0.06 -0.13 0.09 -0.04 2.70 2.68 2qviA1 LYS 30 H 0.02 0.22 -1.59 -0.55 8.42 6.51 2qviA1 LYS 30 HA 0.01 0.10 0.54 -0.75 4.32 4.22 2qviA1 LYS 30 HB2 0.02 0.09 0.11 -0.04 1.87 2.05 2qviA1 LYS 30 HB3 0.01 -0.04 0.11 -0.04 1.79 1.82 2qviA1 LYS 30 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2qviA1 LYS 30 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 2qviA1 LYS 30 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 2qviA1 LYS 30 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2qviA1 LYS 30 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2qviA1 LYS 30 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2qviA1 ASN 31 H 0.01 -0.05 -0.11 -0.55 8.53 7.83 2qviA1 ASN 31 HA 0.01 0.08 0.41 -0.75 4.76 4.50 2qviA1 ASN 31 HB2 0.01 -0.04 0.07 -0.04 2.88 2.87 2qviA1 ASN 31 HB3 0.01 0.18 0.01 -0.04 2.79 2.95 2qviA1 ASN 31 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.87 2qviA1 ASN 31 HD22 0.01 -0.01 -0.20 -0.04 7.74 7.50 2qviA1 LEU 32 H 0.01 0.27 0.22 -0.55 8.37 8.32 2qviA1 LEU 32 HA -0.00 0.13 0.51 -0.75 4.35 4.24 2qviA1 LEU 32 HB2 0.01 0.10 -0.17 -0.04 1.64 1.54 2qviA1 LEU 32 HB3 -0.00 -0.14 -0.06 -0.04 1.64 1.40 2qviA1 LEU 32 HG 0.01 0.07 -0.03 -0.04 1.64 1.65 2qviA1 LEU 32 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2qviA1 LEU 32 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2qviA1 SER 33 H -0.02 0.06 0.01 -0.55 8.46 7.98 2qviA1 SER 33 HA -0.02 0.22 0.78 -0.75 4.49 4.72 2qviA1 SER 33 HB2 -0.01 0.10 -0.07 -0.04 3.95 3.93 2qviA1 SER 33 HB3 -0.02 -0.16 0.25 -0.04 3.93 3.96 2qviA1 LEU 34 H -0.05 0.12 -0.03 -0.55 8.37 7.86 2qviA1 LEU 34 HA -0.11 0.07 0.47 -0.75 4.35 4.02 2qviA1 LEU 34 HB2 -0.21 0.06 0.01 -0.04 1.64 1.45 2qviA1 LEU 34 HB3 -0.30 0.02 0.06 -0.04 1.64 1.39 2qviA1 LEU 34 HG 0.01 -0.05 -0.09 -0.04 1.64 1.47 2qviA1 LEU 34 HD13 0.17 0.00 -0.00 -0.04 0.93 1.05 2qviA1 LEU 34 HD23 -0.00 -0.03 -0.24 -0.04 0.89 0.58 2qviA1 ARG 35 H -0.34 0.28 0.27 -0.55 8.46 8.12 2qviA1 ARG 35 HA -0.42 0.22 0.64 -0.75 4.34 4.02 2qviA1 ARG 35 HB2 -0.12 -0.03 0.01 -0.04 1.90 1.71 2qviA1 ARG 35 HB3 -0.11 0.05 0.03 -0.04 1.80 1.73 2qviA1 ARG 35 HG2 -0.12 0.03 -0.50 -0.04 1.67 1.05 2qviA1 ARG 35 HG3 -0.07 -0.06 -0.08 -0.04 1.67 1.41 2qviA1 ARG 35 HD2 -0.12 0.04 -0.05 -0.04 3.22 3.05 2qviA1 ARG 35 HD3 -0.12 0.16 0.17 -0.04 3.22 3.39 2qviA1 TYR 36 H -0.18 0.89 0.38 -0.55 8.29 8.83 2qviA1 TYR 36 HA 0.04 0.20 1.07 -0.75 4.56 5.11 2qviA1 TYR 36 HB2 0.03 0.06 -0.13 -0.04 3.06 2.97 2qviA1 TYR 36 HB3 0.05 -0.01 0.18 -0.04 2.98 3.15 2qviA1 TYR 36 HD2 0.03 0.18 -0.21 -0.04 7.15 7.12 2qviA1 TYR 36 HE2 0.02 -0.18 -0.22 -0.04 6.85 6.42 2qviA1 SER 37 H 0.20 0.34 0.29 -0.55 8.46 8.75 2qviA1 SER 37 HA 0.06 0.10 0.48 -0.75 4.49 4.38 2qviA1 SER 37 HB2 -0.05 0.04 0.11 -0.04 3.95 4.01 2qviA1 SER 37 HB3 -0.00 0.17 0.03 -0.04 3.93 4.10 2qviA1 VAL 38 H 0.04 0.15 0.19 -0.55 8.24 8.06 2qviA1 VAL 38 HA 0.14 0.31 1.07 -0.75 4.13 4.90 2qviA1 VAL 38 HB 0.11 -0.01 0.08 -0.04 2.12 2.26 2qviA1 VAL 38 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.80 2qviA1 VAL 38 HG23 0.09 -0.00 -0.08 -0.04 0.95 0.92 2qviA1 THR 39 H 0.13 0.21 0.32 -0.55 8.28 8.39 2qviA1 THR 39 HA 0.05 0.01 0.80 -0.75 4.39 4.50 2qviA1 THR 39 HB 0.12 -0.07 0.09 -0.04 4.32 4.42 2qviA1 THR 39 HG23 -0.08 0.00 -0.23 -0.04 1.22 0.87 2qviA1 GLY 40 H 0.05 0.11 0.07 -0.55 8.43 8.11 2qviA1 GLY 40 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 2qviA1 GLY 40 HA3 0.05 0.25 0.46 -0.51 4.01 4.26 2qviA1 PRO 41 HA 0.03 0.01 0.04 -0.51 4.44 4.01 2qviA1 PRO 41 HB2 -0.16 0.04 0.02 -0.04 2.28 2.14 2qviA1 PRO 41 HB3 -0.07 0.10 0.12 -0.04 2.02 2.14 2qviA1 PRO 41 HG2 -0.06 -0.04 -0.00 -0.04 2.03 1.89 2qviA1 PRO 41 HG3 -0.10 0.06 0.08 -0.04 2.03 2.03 2qviA1 PRO 41 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 2qviA1 PRO 41 HD3 -0.01 0.13 0.17 -0.04 3.65 3.89 2qviA1 GLY 42 H 0.10 0.52 -0.13 -0.55 8.43 8.38 2qviA1 GLY 42 HA2 0.20 -0.03 0.27 -0.51 4.01 3.94 2qviA1 GLY 42 HA3 0.27 0.23 0.74 -0.51 4.01 4.74 2qviA1 ALA 43 H 0.10 0.37 -0.37 -0.55 8.40 7.95 2qviA1 ALA 43 HA 0.11 0.35 0.93 -0.75 4.34 4.98 2qviA1 ALA 43 HB3 0.08 0.02 -0.20 -0.04 1.41 1.27 2qviA1 ASP 44 H 0.05 0.17 -0.07 -0.55 8.40 8.01 2qviA1 ASP 44 HA 0.03 0.20 0.67 -0.75 4.63 4.77 2qviA1 ASP 44 HB2 0.01 0.03 0.20 -0.04 2.71 2.91 2qviA1 ASP 44 HB3 0.01 0.15 0.14 -0.04 2.70 2.96 2qviA1 GLN 45 H 0.05 0.10 -0.67 -0.55 8.47 7.40 2qviA1 GLN 45 HA 0.02 0.21 0.47 -0.75 4.36 4.31 2qviA1 GLN 45 HB2 0.03 -0.21 -0.49 -0.04 2.15 1.43 2qviA1 GLN 45 HB3 0.01 0.12 -0.06 -0.04 2.02 2.05 2qviA1 GLN 45 HG2 0.01 0.01 0.10 -0.04 2.40 2.48 2qviA1 GLN 45 HG3 0.02 0.63 0.33 -0.04 2.39 3.33 2qviA1 GLN 45 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 2qviA1 GLN 45 HE22 0.02 0.23 -0.00 -0.04 7.69 7.90 2qviA1 PRO 46 HA 0.03 0.10 0.32 -0.51 4.44 4.37 2qviA1 PRO 46 HB2 -0.01 0.05 0.10 -0.04 2.28 2.38 2qviA1 PRO 46 HB3 0.00 0.09 0.07 -0.04 2.02 2.15 2qviA1 PRO 46 HG2 -0.00 0.08 0.09 -0.04 2.03 2.15 2qviA1 PRO 46 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 2qviA1 PRO 46 HD2 0.00 0.13 0.10 -0.04 3.68 3.87 2qviA1 PRO 46 HD3 0.01 0.18 0.23 -0.04 3.65 4.02 2qviA1 PRO 47 HA 0.04 0.06 0.25 -0.51 4.44 4.28 2qviA1 PRO 47 HB2 0.07 0.11 0.03 -0.04 2.28 2.44 2qviA1 PRO 47 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 2qviA1 PRO 47 HG2 0.16 -0.10 -0.08 -0.04 2.03 1.96 2qviA1 PRO 47 HG3 0.22 0.07 0.02 -0.04 2.03 2.30 2qviA1 PRO 47 HD2 0.15 0.08 0.30 -0.04 3.68 4.17 2qviA1 PRO 47 HD3 0.09 0.12 0.15 -0.04 3.65 3.97 2qviA1 THR 48 H 0.06 0.70 -0.19 -0.55 8.28 8.29 2qviA1 THR 48 HA 0.05 -0.10 0.07 -0.75 4.39 3.66 2qviA1 THR 48 HB 0.03 -0.11 -0.32 -0.04 4.32 3.88 2qviA1 THR 48 HG23 0.02 -0.01 -0.39 -0.04 1.22 0.80 2qviA1 GLY 49 H 0.07 0.32 -0.13 -0.55 8.43 8.14 2qviA1 GLY 49 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 2qviA1 GLY 49 HA3 0.03 0.11 0.56 -0.51 4.01 4.20 2qviA1 ILE 50 H 0.13 0.28 0.03 -0.55 8.25 8.14 2qviA1 ILE 50 HA 0.02 0.13 0.73 -0.75 4.18 4.30 2qviA1 ILE 50 HB 0.21 -0.05 0.12 -0.04 1.89 2.13 2qviA1 ILE 50 HG12 0.08 0.07 -0.32 -0.04 1.49 1.28 2qviA1 ILE 50 HG13 0.12 -0.04 -0.06 -0.04 1.21 1.19 2qviA1 ILE 50 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.92 2qviA1 ILE 50 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 2qviA1 PHE 51 H 0.25 1.06 0.33 -0.55 8.34 9.43 2qviA1 PHE 51 HA -0.04 0.33 1.09 -0.75 4.62 5.25 2qviA1 PHE 51 HB2 -0.01 -0.03 -0.06 -0.04 3.15 3.01 2qviA1 PHE 51 HB3 -0.01 -0.02 -0.09 -0.04 3.06 2.89 2qviA1 PHE 51 HD2 -0.13 -0.09 -0.30 -0.04 7.28 6.72 2qviA1 PHE 51 HE2 -0.29 -0.02 -0.12 -0.04 7.38 6.91 2qviA1 PHE 51 HZ -0.25 0.01 -0.10 -0.04 7.32 6.94 2qviA1 ILE 52 H -0.07 0.66 0.24 -0.55 8.25 8.53 2qviA1 ILE 52 HA 0.05 0.12 0.82 -0.75 4.18 4.42 2qviA1 ILE 52 HB 0.01 -0.04 -0.02 -0.04 1.89 1.81 2qviA1 ILE 52 HG12 -0.02 0.03 -0.14 -0.04 1.49 1.32 2qviA1 ILE 52 HG13 -0.06 0.12 -0.06 -0.04 1.21 1.17 2qviA1 ILE 52 HG23 0.00 0.01 -0.25 -0.04 0.93 0.66 2qviA1 ILE 52 HD13 -0.01 -0.01 -0.40 -0.04 0.88 0.42 2qviA1 ILE 53 H 0.04 0.21 0.03 -0.55 8.25 7.98 2qviA1 ILE 53 HA 0.03 0.29 0.91 -0.75 4.18 4.65 2qviA1 ILE 53 HB 0.07 -0.00 -0.27 -0.04 1.89 1.64 2qviA1 ILE 53 HG12 0.08 0.03 -0.53 -0.04 1.49 1.03 2qviA1 ILE 53 HG13 0.01 0.25 -0.27 -0.04 1.21 1.16 2qviA1 ILE 53 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.81 2qviA1 ILE 53 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.68 2qviA1 ASN 54 H 0.03 0.31 0.03 -0.55 8.53 8.35 2qviA1 ASN 54 HA 0.04 0.02 0.39 -0.75 4.76 4.46 2qviA1 ASN 54 HB2 0.02 0.00 0.14 -0.04 2.88 3.00 2qviA1 ASN 54 HB3 0.05 -0.17 0.24 -0.04 2.79 2.88 2qviA1 ASN 54 HD21 0.03 -0.04 0.00 -0.04 7.03 6.98 2qviA1 ASN 54 HD22 0.02 -0.04 0.05 -0.04 7.74 7.74 2qviA1 PRO 55 HA 0.08 0.19 0.43 -0.51 4.44 4.63 2qviA1 PRO 55 HB2 0.01 -0.07 0.12 -0.04 2.28 2.30 2qviA1 PRO 55 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 2qviA1 PRO 55 HG2 0.02 -0.01 0.12 -0.04 2.03 2.12 2qviA1 PRO 55 HG3 0.03 0.11 0.20 -0.04 2.03 2.32 2qviA1 PRO 55 HD2 0.03 0.03 0.19 -0.04 3.68 3.89 2qviA1 PRO 55 HD3 0.04 0.12 0.22 -0.04 3.65 3.99 2qviA1 ILE 56 H 0.05 0.05 -0.24 -0.55 8.25 7.56 2qviA1 ILE 56 HA -0.02 0.15 0.83 -0.75 4.18 4.39 2qviA1 ILE 56 HB -0.01 0.02 0.04 -0.04 1.89 1.90 2qviA1 ILE 56 HG12 0.01 0.00 0.02 -0.04 1.49 1.47 2qviA1 ILE 56 HG13 0.04 0.00 -0.06 -0.04 1.21 1.15 2qviA1 ILE 56 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.85 2qviA1 ILE 56 HD13 -0.01 0.01 0.11 -0.04 0.88 0.94 2qviA1 SER 57 H 0.19 0.13 0.05 -0.55 8.46 8.29 2qviA1 SER 57 HA 0.13 -0.00 0.35 -0.75 4.49 4.21 2qviA1 SER 57 HB2 0.05 -0.02 0.07 -0.04 3.95 4.01 2qviA1 SER 57 HB3 0.06 -0.02 -0.27 -0.04 3.93 3.66 2qviA1 GLY 58 H 0.09 0.30 0.07 -0.55 8.43 8.35 2qviA1 GLY 58 HA2 -0.12 0.07 0.07 -0.51 4.01 3.52 2qviA1 GLY 58 HA3 -0.27 0.27 0.69 -0.51 4.01 4.19 2qviA1 GLN 59 H 0.01 -0.01 0.10 -0.55 8.47 8.02 2qviA1 GLN 59 HA -0.03 0.14 0.46 -0.75 4.36 4.17 2qviA1 GLN 59 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 2qviA1 GLN 59 HB3 -0.00 -0.09 0.11 -0.04 2.02 2.00 2qviA1 GLN 59 HG2 -0.02 -0.01 -0.07 -0.04 2.40 2.25 2qviA1 GLN 59 HG3 -0.03 0.03 -0.31 -0.04 2.39 2.04 2qviA1 GLN 59 HE21 -0.03 0.11 -0.04 -0.04 6.97 6.97 2qviA1 GLN 59 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 2qviA1 LEU 60 H -0.03 0.70 0.36 -0.55 8.37 8.85 2qviA1 LEU 60 HA -0.00 0.14 0.87 -0.75 4.35 4.60 2qviA1 LEU 60 HB2 0.00 -0.01 0.01 -0.04 1.64 1.61 2qviA1 LEU 60 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.72 2qviA1 LEU 60 HG 0.08 -0.03 -0.22 -0.04 1.64 1.43 2qviA1 LEU 60 HD13 0.12 0.05 -0.10 -0.04 0.93 0.96 2qviA1 LEU 60 HD23 0.09 -0.03 -0.10 -0.04 0.89 0.81 2qviA1 SER 61 H -0.07 0.76 0.30 -0.55 8.46 8.91 2qviA1 SER 61 HA -0.18 0.18 1.05 -0.75 4.49 4.79 2qviA1 SER 61 HB2 -0.07 -0.10 -0.10 -0.04 3.95 3.64 2qviA1 SER 61 HB3 -0.09 0.16 -0.01 -0.04 3.93 3.95 2qviA1 VAL 62 H -0.26 0.29 0.21 -0.55 8.24 7.93 2qviA1 VAL 62 HA -0.72 0.37 1.08 -0.75 4.13 4.10 2qviA1 VAL 62 HB -0.65 0.03 0.06 -0.04 2.12 1.52 2qviA1 VAL 62 HG13 -0.86 0.01 -0.10 -0.04 0.97 -0.01 2qviA1 VAL 62 HG23 -0.05 -0.03 -0.02 -0.04 0.95 0.82 2qviA1 THR 63 H -0.17 0.94 0.40 -0.55 8.28 8.89 2qviA1 THR 63 HA -0.02 0.06 0.79 -0.75 4.39 4.47 2qviA1 THR 63 HB -0.05 -0.05 0.12 -0.04 4.32 4.30 2qviA1 THR 63 HG23 -0.05 0.10 -0.08 -0.04 1.22 1.15 2qviA1 LYS 64 H -0.32 0.16 -0.08 -0.55 8.42 7.63 2qviA1 LYS 64 HA -1.51 0.14 0.64 -0.75 4.32 2.83 2qviA1 LYS 64 HB2 -0.21 -0.03 -0.10 -0.04 1.87 1.49 2qviA1 LYS 64 HB3 -0.30 0.05 0.11 -0.04 1.79 1.61 2qviA1 LYS 64 HG2 -0.25 0.15 -0.11 -0.04 1.46 1.21 2qviA1 LYS 64 HG3 -0.19 -0.16 -0.59 -0.04 1.46 0.48 2qviA1 LYS 64 HD2 -0.08 -0.04 -0.08 -0.04 1.69 1.46 2qviA1 LYS 64 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.50 2qviA1 LYS 64 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2qviA1 LYS 64 HE3 -0.05 0.06 -0.09 -0.04 2.99 2.87 2qviA1 PRO 65 HA 0.12 -0.05 0.50 -0.51 4.44 4.50 2qviA1 PRO 65 HB2 0.01 -0.01 0.06 -0.04 2.28 2.29 2qviA1 PRO 65 HB3 0.10 0.15 0.10 -0.04 2.02 2.33 2qviA1 PRO 65 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 2qviA1 PRO 65 HG3 0.26 0.08 -0.02 -0.04 2.03 2.31 2qviA1 PRO 65 HD2 -0.21 0.10 0.20 -0.04 3.68 3.72 2qviA1 PRO 65 HD3 -0.66 0.13 0.19 -0.04 3.65 3.27 2qviA1 LEU 66 H 0.06 0.03 0.23 -0.55 8.37 8.14 2qviA1 LEU 66 HA 0.03 0.32 0.98 -0.75 4.35 4.92 2qviA1 LEU 66 HB2 0.06 0.00 -0.04 -0.04 1.64 1.62 2qviA1 LEU 66 HB3 0.09 -0.05 0.09 -0.04 1.64 1.73 2qviA1 LEU 66 HG 0.04 0.04 -0.05 -0.04 1.64 1.62 2qviA1 LEU 66 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.80 2qviA1 LEU 66 HD23 0.00 -0.00 -0.39 -0.04 0.89 0.46 2qviA1 ASP 67 H 0.09 0.32 0.11 -0.55 8.40 8.38 2qviA1 ASP 67 HA 0.05 0.04 0.74 -0.75 4.63 4.70 2qviA1 ASP 67 HB2 0.04 0.14 -0.09 -0.04 2.71 2.76 2qviA1 ASP 67 HB3 0.05 0.04 0.03 -0.04 2.70 2.77 2qviA1 ARG 68 H 0.05 0.16 0.12 -0.55 8.46 8.23 2qviA1 ARG 68 HA 0.07 0.33 0.41 -0.75 4.34 4.39 2qviA1 ARG 68 HB2 0.04 0.07 -0.04 -0.04 1.90 1.93 2qviA1 ARG 68 HB3 0.03 -0.06 0.00 -0.04 1.80 1.73 2qviA1 ARG 68 HG2 0.03 -0.03 -0.06 -0.04 1.67 1.57 2qviA1 ARG 68 HG3 0.04 0.16 0.12 -0.04 1.67 1.96 2qviA1 ARG 68 HD2 0.02 0.02 0.02 -0.04 3.22 3.25 2qviA1 ARG 68 HD3 0.03 -0.06 -0.20 -0.04 3.22 2.95 2qviA1 GLU 69 H 0.03 0.02 -0.27 -0.55 8.60 7.84 2qviA1 GLU 69 HA 0.02 0.14 0.32 -0.75 4.29 4.01 2qviA1 GLU 69 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 2qviA1 GLU 69 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 2qviA1 GLU 69 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 2qviA1 GLU 69 HG3 0.01 0.13 -0.06 -0.04 2.34 2.39 2qviA1 LEU 70 H 0.03 0.21 -0.68 -0.55 8.37 7.39 2qviA1 LEU 70 HA 0.01 0.17 0.88 -0.75 4.35 4.65 2qviA1 LEU 70 HB2 0.03 -0.05 -0.01 -0.04 1.64 1.57 2qviA1 LEU 70 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 2qviA1 LEU 70 HG 0.01 0.00 0.05 -0.04 1.64 1.66 2qviA1 LEU 70 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2qviA1 LEU 70 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2qviA1 ILE 71 H 0.04 0.34 0.11 -0.55 8.25 8.19 2qviA1 ILE 71 HA -0.07 0.09 0.71 -0.75 4.18 4.15 2qviA1 ILE 71 HB -0.06 -0.03 0.02 -0.04 1.89 1.78 2qviA1 ILE 71 HG12 -0.12 0.16 0.00 -0.04 1.49 1.49 2qviA1 ILE 71 HG13 -0.05 -0.12 -0.54 -0.04 1.21 0.46 2qviA1 ILE 71 HG23 -0.61 -0.02 -0.10 -0.04 0.93 0.16 2qviA1 ILE 71 HD13 -0.21 -0.01 -0.06 -0.04 0.88 0.55 2qviA1 ALA 72 H -0.02 0.10 0.16 -0.55 8.40 8.09 2qviA1 ALA 72 HA 0.06 0.13 0.92 -0.75 4.34 4.70 2qviA1 ALA 72 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 2qviA1 ARG 73 H -0.02 0.12 0.17 -0.55 8.46 8.19 2qviA1 ARG 73 HA 0.11 0.35 1.05 -0.75 4.34 5.10 2qviA1 ARG 73 HB2 -0.00 0.01 -0.02 -0.04 1.90 1.84 2qviA1 ARG 73 HB3 0.03 -0.06 -0.04 -0.04 1.80 1.69 2qviA1 ARG 73 HG2 0.09 -0.04 -0.14 -0.04 1.67 1.54 2qviA1 ARG 73 HG3 -0.10 0.03 -0.41 -0.04 1.67 1.16 2qviA1 ARG 73 HD2 0.10 -0.02 -0.03 -0.04 3.22 3.22 2qviA1 ARG 73 HD3 0.47 0.01 -0.09 -0.04 3.22 3.57 2qviA1 PHE 74 H 0.15 0.43 0.19 -0.55 8.34 8.56 2qviA1 PHE 74 HA -0.06 0.17 0.96 -0.75 4.62 4.93 2qviA1 PHE 74 HB2 -0.30 -0.04 0.22 -0.04 3.15 2.99 2qviA1 PHE 74 HB3 -0.32 0.03 -0.02 -0.04 3.06 2.71 2qviA1 PHE 74 HD2 -0.20 0.16 -0.17 -0.04 7.28 7.03 2qviA1 PHE 74 HE2 -0.05 -0.00 -0.19 -0.04 7.38 7.10 2qviA1 PHE 74 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.16 2qviA1 HIS 75 H 0.07 0.19 0.08 -0.55 8.41 8.20 2qviA1 HIS 75 HA 0.01 0.24 0.98 -0.75 4.63 5.11 2qviA1 HIS 75 HB2 -0.04 -0.03 0.17 -0.04 3.26 3.32 2qviA1 HIS 75 HB3 -0.01 0.03 0.20 -0.04 3.20 3.37 2qviA1 HIS 75 HD2 -0.05 0.02 -0.19 -0.04 6.97 6.70 2qviA1 HIS 75 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 2qviA1 LEU 76 H 0.01 0.26 -0.07 -0.55 8.37 8.01 2qviA1 LEU 76 HA 0.06 0.19 0.55 -0.75 4.35 4.40 2qviA1 LEU 76 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.58 2qviA1 LEU 76 HB3 0.06 -0.11 0.14 -0.04 1.64 1.70 2qviA1 LEU 76 HG -0.09 -0.10 -0.09 -0.04 1.64 1.33 2qviA1 LEU 76 HD13 -0.18 -0.02 -0.11 -0.04 0.93 0.58 2qviA1 LEU 76 HD23 0.07 0.06 -0.15 -0.04 0.89 0.83 2qviA1 ARG 77 H 0.10 0.17 0.22 -0.55 8.46 8.39 2qviA1 ARG 77 HA 0.04 0.18 0.80 -0.75 4.34 4.60 2qviA1 ARG 77 HB2 0.05 0.09 -0.31 -0.04 1.90 1.68 2qviA1 ARG 77 HB3 0.12 -0.13 -0.03 -0.04 1.80 1.71 2qviA1 ARG 77 HG2 -0.17 0.14 -0.26 -0.04 1.67 1.34 2qviA1 ARG 77 HG3 -0.04 -0.00 -0.35 -0.04 1.67 1.24 2qviA1 ARG 77 HD2 -0.07 -0.08 -0.14 -0.04 3.22 2.89 2qviA1 ARG 77 HD3 -0.19 0.00 -0.14 -0.04 3.22 2.84 2qviA1 ALA 78 H 0.04 0.50 0.22 -0.55 8.40 8.62 2qviA1 ALA 78 HA 0.24 0.23 0.89 -0.75 4.34 4.95 2qviA1 ALA 78 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 2qviA1 HIS 79 H 0.31 0.39 0.36 -0.55 8.41 8.92 2qviA1 HIS 79 HA 0.07 0.18 0.78 -0.75 4.63 4.91 2qviA1 HIS 79 HB2 0.07 -0.01 -0.07 -0.04 3.26 3.21 2qviA1 HIS 79 HB3 0.05 -0.05 0.06 -0.04 3.20 3.22 2qviA1 HIS 79 HD2 0.05 -0.03 -0.32 -0.04 6.97 6.64 2qviA1 HIS 79 HE1 0.03 -0.03 -0.10 -0.04 7.75 7.61 2qviA1 ALA 80 H 0.16 0.24 0.09 -0.55 8.40 8.35 2qviA1 ALA 80 HA 0.12 0.38 0.76 -0.75 4.34 4.85 2qviA1 ALA 80 HB3 0.23 -0.00 -0.07 -0.04 1.41 1.53 2qviA1 VAL 81 H -0.01 0.62 0.30 -0.55 8.24 8.60 2qviA1 VAL 81 HA 0.02 -0.09 0.92 -0.75 4.13 4.23 2qviA1 VAL 81 HB 0.00 -0.12 -0.16 -0.04 2.12 1.80 2qviA1 VAL 81 HG13 0.04 0.03 -0.22 -0.04 0.97 0.77 2qviA1 VAL 81 HG23 -0.02 0.07 -0.18 -0.04 0.95 0.78 2qviA1 ASP 82 H -0.01 -0.07 0.13 -0.55 8.40 7.90 2qviA1 ASP 82 HA -0.05 0.27 0.63 -0.75 4.63 4.72 2qviA1 ASP 82 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 2qviA1 ASP 82 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 2qviA1 ILE 83 H -0.03 0.40 0.23 -0.55 8.25 8.30 2qviA1 ILE 83 HA -0.03 0.11 0.33 -0.75 4.18 3.84 2qviA1 ILE 83 HB -0.02 -0.05 0.15 -0.04 1.89 1.92 2qviA1 ILE 83 HG12 -0.03 0.00 0.07 -0.04 1.49 1.49 2qviA1 ILE 83 HG13 -0.04 0.27 0.17 -0.04 1.21 1.57 2qviA1 ILE 83 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.83 2qviA1 ILE 83 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.86 2qviA1 ASN 84 H -0.01 -0.04 -0.55 -0.55 8.53 7.38 2qviA1 ASN 84 HA -0.01 0.22 0.73 -0.75 4.76 4.95 2qviA1 ASN 84 HB2 -0.00 -0.09 0.03 -0.04 2.88 2.77 2qviA1 ASN 84 HB3 -0.00 0.06 0.14 -0.04 2.79 2.94 2qviA1 ASN 84 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 2qviA1 ASN 84 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 2qviA1 GLY 85 H -0.01 0.27 -0.64 -0.55 8.43 7.50 2qviA1 GLY 85 HA2 -0.01 0.01 0.22 -0.51 4.01 3.73 2qviA1 GLY 85 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 2qviA1 ASN 86 H -0.00 -0.16 -0.15 -0.55 8.53 7.67 2qviA1 ASN 86 HA 0.01 0.30 0.78 -0.75 4.76 5.09 2qviA1 ASN 86 HB2 0.01 -0.30 0.14 -0.04 2.88 2.68 2qviA1 ASN 86 HB3 0.01 0.13 0.03 -0.04 2.79 2.91 2qviA1 ASN 86 HD21 0.00 0.03 -0.04 -0.04 7.03 6.99 2qviA1 ASN 86 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.63 2qviA1 GLN 87 H 0.01 -0.05 0.01 -0.55 8.47 7.90 2qviA1 GLN 87 HA 0.04 0.06 0.39 -0.75 4.36 4.09 2qviA1 GLN 87 HB2 0.03 0.24 0.47 -0.04 2.15 2.85 2qviA1 GLN 87 HB3 0.02 -0.04 -0.18 -0.04 2.02 1.78 2qviA1 GLN 87 HG2 0.03 0.01 -0.02 -0.04 2.40 2.37 2qviA1 GLN 87 HG3 0.03 -0.04 -0.18 -0.04 2.39 2.15 2qviA1 GLN 87 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2qviA1 GLN 87 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.58 2qviA1 VAL 88 H 0.03 0.34 0.32 -0.55 8.24 8.38 2qviA1 VAL 88 HA 0.02 0.23 0.84 -0.75 4.13 4.46 2qviA1 VAL 88 HB 0.03 0.02 0.05 -0.04 2.12 2.17 2qviA1 VAL 88 HG13 0.01 -0.05 -0.03 -0.04 0.97 0.87 2qviA1 VAL 88 HG23 0.04 0.05 -0.10 -0.04 0.95 0.91 2qviA1 GLU 89 H 0.05 0.28 0.13 -0.55 8.60 8.52 2qviA1 GLU 89 HA 0.03 0.18 0.97 -0.75 4.29 4.72 2qviA1 GLU 89 HB2 0.07 -0.03 0.01 -0.04 2.09 2.10 2qviA1 GLU 89 HB3 0.04 0.13 -0.04 -0.04 1.99 2.08 2qviA1 GLU 89 HG2 0.05 -0.15 -0.48 -0.04 2.34 1.72 2qviA1 GLU 89 HG3 0.08 -0.09 -0.09 -0.04 2.34 2.20 2qviA1 ASN 90 H 0.02 0.10 0.08 -0.55 8.53 8.18 2qviA1 ASN 90 HA -0.00 0.06 0.38 -0.75 4.76 4.44 2qviA1 ASN 90 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.86 2qviA1 ASN 90 HB3 -0.01 0.10 0.04 -0.04 2.79 2.88 2qviA1 ASN 90 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 2qviA1 ASN 90 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 2qviA1 PRO 91 HA -0.18 0.27 0.63 -0.51 4.44 4.65 2qviA1 PRO 91 HB2 -0.21 -0.05 0.03 -0.04 2.28 2.01 2qviA1 PRO 91 HB3 -0.70 0.08 -0.04 -0.04 2.02 1.32 2qviA1 PRO 91 HG2 -0.20 -0.00 0.05 -0.04 2.03 1.84 2qviA1 PRO 91 HG3 -0.35 -0.01 0.09 -0.04 2.03 1.72 2qviA1 PRO 91 HD2 -0.06 0.06 0.19 -0.04 3.68 3.82 2qviA1 PRO 91 HD3 -0.04 0.09 0.22 -0.04 3.65 3.88 2qviA1 ILE 92 H -0.05 0.37 0.30 -0.55 8.25 8.32 2qviA1 ILE 92 HA -0.01 0.11 0.77 -0.75 4.18 4.30 2qviA1 ILE 92 HB 0.01 0.02 0.03 -0.04 1.89 1.92 2qviA1 ILE 92 HG12 0.02 -0.05 0.01 -0.04 1.49 1.44 2qviA1 ILE 92 HG13 0.02 0.04 0.12 -0.04 1.21 1.35 2qviA1 ILE 92 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 2qviA1 ILE 92 HD13 0.03 0.02 0.04 -0.04 0.88 0.93 2qviA1 ASP 93 H 0.01 0.10 0.16 -0.55 8.40 8.13 2qviA1 ASP 93 HA 0.02 0.22 0.75 -0.75 4.63 4.86 2qviA1 ASP 93 HB2 0.03 -0.05 0.08 -0.04 2.71 2.73 2qviA1 ASP 93 HB3 0.05 0.02 -0.00 -0.04 2.70 2.72 2qviA1 ILE 94 H 0.02 0.63 0.11 -0.55 8.25 8.47 2qviA1 ILE 94 HA 0.01 0.12 0.63 -0.75 4.18 4.18 2qviA1 ILE 94 HB 0.03 -0.07 -0.22 -0.04 1.89 1.60 2qviA1 ILE 94 HG12 0.02 0.04 -0.01 -0.04 1.49 1.50 2qviA1 ILE 94 HG13 0.02 0.10 -0.50 -0.04 1.21 0.79 2qviA1 ILE 94 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 2qviA1 ILE 94 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.72 2qviA1 VAL 95 H -0.03 0.22 0.08 -0.55 8.24 7.97 2qviA1 VAL 95 HA -0.16 0.54 1.30 -0.75 4.13 5.06 2qviA1 VAL 95 HB -0.08 0.01 0.12 -0.04 2.12 2.13 2qviA1 VAL 95 HG13 -0.10 -0.04 -0.25 -0.04 0.97 0.54 2qviA1 VAL 95 HG23 -0.45 0.00 -0.10 -0.04 0.95 0.36 2qviA1 ILE 96 H -0.04 0.51 0.31 -0.55 8.25 8.47 2qviA1 ILE 96 HA 0.02 0.25 1.01 -0.75 4.18 4.70 2qviA1 ILE 96 HB -0.21 -0.09 0.21 -0.04 1.89 1.77 2qviA1 ILE 96 HG12 0.09 0.01 -0.09 -0.04 1.49 1.45 2qviA1 ILE 96 HG13 0.12 0.03 -0.09 -0.04 1.21 1.22 2qviA1 ILE 96 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 2qviA1 ILE 96 HD13 -0.11 -0.06 -0.31 -0.04 0.88 0.37 2qviA1 ASN 97 H 0.02 0.40 0.19 -0.55 8.53 8.59 2qviA1 ASN 97 HA 0.05 0.03 0.78 -0.75 4.76 4.86 2qviA1 ASN 97 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 2qviA1 ASN 97 HB3 0.03 0.02 -0.01 -0.04 2.79 2.79 2qviA1 ASN 97 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.93 2qviA1 ASN 97 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 2qviA1 VAL 98 H 0.08 0.54 0.40 -0.55 8.24 8.71 2qviA1 VAL 98 HA 0.06 0.40 1.14 -0.75 4.13 4.98 2qviA1 VAL 98 HB 0.11 0.14 0.37 -0.04 2.12 2.69 2qviA1 VAL 98 HG13 0.07 -0.06 -0.19 -0.04 0.97 0.76 2qviA1 VAL 98 HG23 0.16 -0.00 -0.14 -0.04 0.95 0.92 2qviA1 ILE 99 H 0.04 0.52 0.08 -0.55 8.25 8.35 2qviA1 ILE 99 HA 0.03 0.08 0.67 -0.75 4.18 4.20 2qviA1 ILE 99 HB 0.02 -0.01 -0.09 -0.04 1.89 1.77 2qviA1 ILE 99 HG12 0.03 0.02 -0.28 -0.04 1.49 1.21 2qviA1 ILE 99 HG13 0.02 0.04 -0.14 -0.04 1.21 1.08 2qviA1 ILE 99 HG23 0.01 0.05 0.01 -0.04 0.93 0.95 2qviA1 ILE 99 HD13 0.02 0.00 -0.26 -0.04 0.88 0.60 2qviA1 ASP 100 H 0.02 0.10 0.17 -0.55 8.40 8.13 2qviA1 ASP 100 HA 0.02 0.05 0.55 -0.75 4.63 4.49 2qviA1 ASP 100 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 2qviA1 ASP 100 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 2qviA1 MET 101 H 0.02 0.26 0.24 -0.55 8.47 8.44 2qviA1 MET 101 HA 0.01 0.15 0.65 -0.75 4.52 4.58 2qviA1 MET 101 HB2 0.02 -0.08 -0.00 -0.04 2.15 2.05 2qviA1 MET 101 HB3 0.02 0.08 -0.07 -0.04 2.03 2.01 2qviA1 MET 101 HG2 0.02 0.05 -0.56 -0.04 2.63 2.10 2qviA1 MET 101 HG3 0.03 0.10 -0.18 -0.04 2.56 2.47 2qviA1 MET 101 HE3 0.02 0.01 -0.08 -0.04 2.10 2.02 2qviA1 ASN 102 H 0.02 0.22 0.06 -0.55 8.53 8.28 2qviA1 ASN 102 HA 0.01 0.06 0.61 -0.75 4.76 4.69 2qviA1 ASN 102 HB2 0.02 -0.05 0.15 -0.04 2.88 2.95 2qviA1 ASN 102 HB3 0.02 0.09 0.26 -0.04 2.79 3.13 2qviA1 ASN 102 HD21 0.00 -0.08 0.04 -0.04 7.03 6.96 2qviA1 ASN 102 HD22 0.02 0.12 0.05 -0.04 7.74 7.90 2qviA1 ASP 103 H 0.01 0.34 0.18 -0.55 8.40 8.38 2qviA1 ASP 103 HA 0.01 0.24 0.85 -0.75 4.63 4.97 2qviA1 ASP 103 HB2 0.02 0.02 0.16 -0.04 2.71 2.87 2qviA1 ASP 103 HB3 0.02 0.02 -0.17 -0.04 2.70 2.54 2qviA1 ASN 104 H 0.00 0.17 -0.18 -0.55 8.53 7.98 2qviA1 ASN 104 HA 0.00 0.14 0.76 -0.75 4.76 4.91 2qviA1 ASN 104 HB2 0.00 -0.13 0.07 -0.04 2.88 2.78 2qviA1 ASN 104 HB3 -0.00 0.04 0.10 -0.04 2.79 2.89 2qviA1 ASN 104 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 2qviA1 ASN 104 HD22 0.00 -0.03 0.05 -0.04 7.74 7.72 2qviA1 ARG 105 H 0.00 0.09 0.04 -0.55 8.46 8.04 2qviA1 ARG 105 HA -0.02 0.06 0.33 -0.75 4.34 3.96 2qviA1 ARG 105 HB2 0.00 -0.09 0.00 -0.04 1.90 1.77 2qviA1 ARG 105 HB3 -0.01 0.21 -0.00 -0.04 1.80 1.96 2qviA1 ARG 105 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 2qviA1 ARG 105 HG3 0.01 -0.08 0.04 -0.04 1.67 1.59 2qviA1 ARG 105 HD2 0.01 0.26 0.08 -0.04 3.22 3.53 2qviA1 ARG 105 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 2qviA1 PRO 106 HA -0.06 0.09 0.85 -0.51 4.44 4.80 2qviA1 PRO 106 HB2 -0.23 -0.02 -0.08 -0.04 2.28 1.92 2qviA1 PRO 106 HB3 -0.15 0.04 -0.04 -0.04 2.02 1.83 2qviA1 PRO 106 HG2 -0.12 0.14 0.02 -0.04 2.03 2.03 2qviA1 PRO 106 HG3 -0.08 -0.03 0.02 -0.04 2.03 1.89 2qviA1 PRO 106 HD2 -0.06 0.06 -0.10 -0.04 3.68 3.54 2qviA1 PRO 106 HD3 -0.04 0.02 0.15 -0.04 3.65 3.74 2qviA1 GLU 107 H -0.03 0.26 0.30 -0.55 8.60 8.59 2qviA1 GLU 107 HA 0.03 0.16 0.72 -0.75 4.29 4.45 2qviA1 GLU 107 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 2qviA1 GLU 107 HB3 0.06 -0.13 0.08 -0.04 1.99 1.96 2qviA1 GLU 107 HG2 0.02 0.05 -0.09 -0.04 2.34 2.27 2qviA1 GLU 107 HG3 0.02 -0.02 0.01 -0.04 2.34 2.32 2qviA1 PHE 108 H 0.25 0.17 0.05 -0.55 8.34 8.25 2qviA1 PHE 108 HA 0.21 0.17 0.92 -0.75 4.62 5.17 2qviA1 PHE 108 HB2 0.18 0.01 -0.09 -0.04 3.15 3.21 2qviA1 PHE 108 HB3 0.39 0.14 -0.01 -0.04 3.06 3.54 2qviA1 PHE 108 HD2 0.17 0.28 -0.34 -0.04 7.28 7.35 2qviA1 PHE 108 HE2 0.09 0.02 -0.33 -0.04 7.38 7.13 2qviA1 PHE 108 HZ 0.21 0.11 -0.53 -0.04 7.32 7.06 2qviA1 LEU 109 H 0.16 0.02 -0.18 -0.55 8.37 7.82 2qviA1 LEU 109 HA -0.01 -0.01 0.28 -0.75 4.35 3.85 2qviA1 LEU 109 HB2 0.31 0.26 0.43 -0.04 1.64 2.60 2qviA1 LEU 109 HB3 -0.19 -0.05 0.18 -0.04 1.64 1.53 2qviA1 LEU 109 HG 0.12 -0.04 -0.12 -0.04 1.64 1.55 2qviA1 LEU 109 HD13 0.38 0.07 -0.52 -0.04 0.93 0.82 2qviA1 LEU 109 HD23 0.34 -0.00 -0.07 -0.04 0.89 1.11 2qviA1 HIS 110 H -0.38 0.13 0.25 -0.55 8.41 7.86 2qviA1 HIS 110 HA -0.25 -0.01 0.43 -0.75 4.63 4.04 2qviA1 HIS 110 HB2 -2.25 0.07 0.12 -0.04 3.26 1.16 2qviA1 HIS 110 HB3 -0.83 -0.02 -0.08 -0.04 3.20 2.23 2qviA1 HIS 110 HD2 -1.47 0.04 0.10 -0.04 6.97 5.60 2qviA1 HIS 110 HE1 -0.20 -0.00 0.02 -0.04 7.75 7.53 2qviA1 GLN 111 H -0.01 0.13 0.19 -0.55 8.47 8.23 2qviA1 GLN 111 HA 0.15 0.19 0.66 -0.75 4.36 4.60 2qviA1 GLN 111 HB2 0.03 -0.03 0.17 -0.04 2.15 2.28 2qviA1 GLN 111 HB3 0.05 -0.02 0.16 -0.04 2.02 2.17 2qviA1 GLN 111 HG2 0.07 -0.03 0.08 -0.04 2.40 2.48 2qviA1 GLN 111 HG3 0.13 0.09 0.16 -0.04 2.39 2.73 2qviA1 GLN 111 HE21 0.17 -0.15 -0.08 -0.04 6.97 6.87 2qviA1 GLN 111 HE22 0.26 0.11 -0.07 -0.04 7.69 7.95 2qviA1 VAL 112 H -0.12 0.01 -0.44 -0.55 8.24 7.15 2qviA1 VAL 112 HA 0.08 0.26 0.72 -0.75 4.13 4.43 2qviA1 VAL 112 HB -0.05 -0.09 0.08 -0.04 2.12 2.02 2qviA1 VAL 112 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 2qviA1 VAL 112 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2qviA1 TRP 113 H 0.41 0.50 0.22 -0.55 7.97 8.56 2qviA1 TRP 113 HA -0.13 0.10 0.80 -0.75 4.62 4.63 2qviA1 TRP 113 HB2 -0.11 -0.04 -0.02 -0.04 3.23 3.02 2qviA1 TRP 113 HB3 -0.09 0.03 0.08 -0.04 3.23 3.21 2qviA1 TRP 113 HD1 -0.13 0.00 -0.10 -0.04 7.22 6.94 2qviA1 TRP 113 HE1 -0.06 0.35 0.11 -0.04 10.20 10.56 2qviA1 TRP 113 HE3 -0.05 0.01 0.10 -0.04 7.59 7.62 2qviA1 TRP 113 HZ2 0.18 0.41 0.20 -0.04 7.44 8.20 2qviA1 TRP 113 HZ3 0.07 0.02 0.10 -0.04 7.13 7.29 2qviA1 TRP 113 HH2 0.14 -0.01 0.05 -0.04 7.19 7.33 2qviA1 ASN 114 H 0.08 0.22 0.26 -0.55 8.53 8.55 2qviA1 ASN 114 HA 0.02 0.10 1.00 -0.75 4.76 5.12 2qviA1 ASN 114 HB2 -0.03 -0.01 -0.06 -0.04 2.88 2.74 2qviA1 ASN 114 HB3 -0.02 -0.01 0.01 -0.04 2.79 2.73 2qviA1 ASN 114 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 2qviA1 ASN 114 HD22 -0.03 -0.00 -0.08 -0.04 7.74 7.59 2qviA1 GLY 115 H -0.02 0.65 0.44 -0.55 8.43 8.95 2qviA1 GLY 115 HA2 -0.03 0.05 0.53 -0.51 4.01 4.05 2qviA1 GLY 115 HA3 -0.04 0.08 0.38 -0.51 4.01 3.92 2qviA1 SER 116 H -0.06 0.30 0.29 -0.55 8.46 8.44 2qviA1 SER 116 HA -0.01 0.16 1.05 -0.75 4.49 4.93 2qviA1 SER 116 HB2 -0.01 0.17 0.16 -0.04 3.95 4.23 2qviA1 SER 116 HB3 -0.02 -0.10 -0.05 -0.04 3.93 3.71 2qviA1 VAL 117 H 0.01 0.52 0.17 -0.55 8.24 8.40 2qviA1 VAL 117 HA -0.00 0.15 0.61 -0.75 4.13 4.14 2qviA1 VAL 117 HB 0.07 0.07 -0.20 -0.04 2.12 2.01 2qviA1 VAL 117 HG13 0.20 -0.01 -0.18 -0.04 0.97 0.93 2qviA1 VAL 117 HG23 0.10 0.03 -0.14 -0.04 0.95 0.90 2qviA1 PRO 118 HA 0.01 -0.05 0.42 -0.51 4.44 4.30 2qviA1 PRO 118 HB2 0.01 0.06 -0.08 -0.04 2.28 2.24 2qviA1 PRO 118 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2qviA1 PRO 118 HG2 0.00 0.07 0.07 -0.04 2.03 2.13 2qviA1 PRO 118 HG3 -0.00 0.00 0.09 -0.04 2.03 2.09 2qviA1 PRO 118 HD2 0.01 0.15 0.13 -0.04 3.68 3.93 2qviA1 PRO 118 HD3 -0.01 0.18 0.17 -0.04 3.65 3.96 2qviA1 GLU 119 H 0.01 0.05 0.14 -0.55 8.60 8.25 2qviA1 GLU 119 HA 0.01 -0.05 0.50 -0.75 4.29 4.00 2qviA1 GLU 119 HB2 0.00 -0.00 0.23 -0.04 2.09 2.28 2qviA1 GLU 119 HB3 0.00 0.00 0.00 -0.04 1.99 1.96 2qviA1 GLU 119 HG2 -0.00 0.18 0.11 -0.04 2.34 2.59 2qviA1 GLU 119 HG3 -0.00 0.05 0.10 -0.04 2.34 2.45 2qviA1 GLY 120 H 0.01 0.31 0.16 -0.55 8.43 8.36 2qviA1 GLY 120 HA2 0.01 -0.29 0.54 -0.51 4.01 3.76 2qviA1 GLY 120 HA3 0.01 -0.02 0.43 -0.51 4.01 3.91 2qviA1 SER 121 H 0.01 0.05 -0.05 -0.55 8.46 7.93 2qviA1 SER 121 HA 0.01 0.16 0.77 -0.75 4.49 4.68 2qviA1 SER 121 HB2 0.03 -0.01 -0.07 -0.04 3.95 3.86 2qviA1 SER 121 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2qviA1 LYS 122 H 0.01 0.08 0.15 -0.55 8.42 8.11 2qviA1 LYS 122 HA -0.00 0.02 0.39 -0.75 4.32 3.97 2qviA1 LYS 122 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 2qviA1 LYS 122 HB3 0.01 -0.03 0.13 -0.04 1.79 1.85 2qviA1 LYS 122 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2qviA1 LYS 122 HG3 0.02 -0.08 0.08 -0.04 1.46 1.43 2qviA1 LYS 122 HD2 0.01 0.59 -0.29 -0.04 1.69 1.97 2qviA1 LYS 122 HD3 0.01 -0.08 -0.11 -0.04 1.68 1.47 2qviA1 LYS 122 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 2qviA1 LYS 122 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.87 2qviA1 PRO 123 HA -0.02 0.08 0.15 -0.51 4.44 4.14 2qviA1 PRO 123 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 2qviA1 PRO 123 HB3 -0.02 0.01 -0.18 -0.04 2.02 1.79 2qviA1 PRO 123 HG2 -0.02 0.04 -0.06 -0.04 2.03 1.95 2qviA1 PRO 123 HG3 -0.03 0.01 -0.30 -0.04 2.03 1.67 2qviA1 PRO 123 HD2 -0.00 0.08 0.10 -0.04 3.68 3.82 2qviA1 PRO 123 HD3 -0.01 0.09 0.14 -0.04 3.65 3.83 2qviA1 GLY 124 H 0.00 0.37 -0.03 -0.55 8.43 8.23 2qviA1 GLY 124 HA2 0.03 0.11 0.40 -0.51 4.01 4.04 2qviA1 GLY 124 HA3 0.02 -0.03 0.27 -0.51 4.01 3.76 2qviA1 THR 125 H 0.04 0.12 -0.81 -0.55 8.28 7.08 2qviA1 THR 125 HA 0.07 0.04 0.48 -0.75 4.39 4.22 2qviA1 THR 125 HB 0.06 -0.08 -0.05 -0.04 4.32 4.20 2qviA1 THR 125 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 2qviA1 TYR 126 H 0.17 0.11 0.19 -0.55 8.29 8.21 2qviA1 TYR 126 HA 0.03 0.19 0.81 -0.75 4.56 4.83 2qviA1 TYR 126 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 2qviA1 TYR 126 HB3 0.01 -0.04 0.16 -0.04 2.98 3.08 2qviA1 TYR 126 HD2 -0.00 0.11 0.01 -0.04 7.15 7.22 2qviA1 TYR 126 HE2 -0.03 0.03 -0.28 -0.04 6.85 6.53 2qviA1 VAL 127 H 0.13 0.55 0.24 -0.55 8.24 8.61 2qviA1 VAL 127 HA -0.20 0.25 1.03 -0.75 4.13 4.45 2qviA1 VAL 127 HB -0.08 -0.05 -0.09 -0.04 2.12 1.87 2qviA1 VAL 127 HG13 -0.10 0.01 -0.29 -0.04 0.97 0.56 2qviA1 VAL 127 HG23 0.22 0.01 -0.28 -0.04 0.95 0.86 2qviA1 MET 128 H -0.02 0.29 0.24 -0.55 8.47 8.43 2qviA1 MET 128 HA -0.21 0.09 0.40 -0.75 4.52 4.04 2qviA1 MET 128 HB2 -0.05 0.04 0.09 -0.04 2.15 2.19 2qviA1 MET 128 HB3 -0.12 0.22 -0.16 -0.04 2.03 1.93 2qviA1 MET 128 HG2 -0.14 -0.10 -0.24 -0.04 2.63 2.11 2qviA1 MET 128 HG3 -0.13 -0.02 -0.43 -0.04 2.56 1.94 2qviA1 MET 128 HE3 0.06 0.02 -0.28 -0.04 2.10 1.86 2qviA1 THR 129 H 0.06 0.22 0.15 -0.55 8.28 8.16 2qviA1 THR 129 HA -0.07 0.16 1.28 -0.75 4.39 5.00 2qviA1 THR 129 HB 0.06 -0.05 0.14 -0.04 4.32 4.43 2qviA1 THR 129 HG23 -0.13 0.03 -0.28 -0.04 1.22 0.80 2qviA1 VAL 130 H -0.42 0.51 0.34 -0.55 8.24 8.12 2qviA1 VAL 130 HA -1.89 0.10 0.87 -0.75 4.13 2.45 2qviA1 VAL 130 HB -1.75 0.04 0.03 -0.04 2.12 0.40 2qviA1 VAL 130 HG13 -0.59 -0.03 -0.20 -0.04 0.97 0.11 2qviA1 VAL 130 HG23 -0.53 0.02 -0.20 -0.04 0.95 0.19 2qviA1 THR 131 H -0.96 0.22 0.18 -0.55 8.28 7.17 2qviA1 THR 131 HA -0.33 0.20 0.65 -0.75 4.39 4.16 2qviA1 THR 131 HB 0.11 0.03 0.02 -0.04 4.32 4.43 2qviA1 THR 131 HG23 -0.11 0.03 -0.12 -0.04 1.22 0.98 2qviA1 ALA 132 H 0.30 0.28 0.15 -0.55 8.40 8.58 2qviA1 ALA 132 HA 0.25 0.08 0.73 -0.75 4.34 4.63 2qviA1 ALA 132 HB3 -0.33 0.07 -0.14 -0.04 1.41 0.97 2qviA1 ILE 133 H 0.00 0.66 0.27 -0.55 8.25 8.64 2qviA1 ILE 133 HA 0.03 0.19 0.85 -0.75 4.18 4.49 2qviA1 ILE 133 HB 0.02 0.01 -0.05 -0.04 1.89 1.83 2qviA1 ILE 133 HG12 0.05 -0.00 -0.10 -0.04 1.49 1.40 2qviA1 ILE 133 HG13 0.09 -0.04 -0.15 -0.04 1.21 1.07 2qviA1 ILE 133 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 2qviA1 ILE 133 HD13 0.02 -0.01 0.01 -0.04 0.88 0.87 2qviA1 ASP 134 H -0.01 0.29 0.14 -0.55 8.40 8.27 2qviA1 ASP 134 HA -0.03 0.11 0.92 -0.75 4.63 4.88 2qviA1 ASP 134 HB2 -0.06 0.01 -0.15 -0.04 2.71 2.47 2qviA1 ASP 134 HB3 -0.03 0.11 0.14 -0.04 2.70 2.88 2qviA1 ALA 135 H -0.01 0.19 0.12 -0.55 8.40 8.16 2qviA1 ALA 135 HA 0.00 0.06 0.38 -0.75 4.34 4.03 2qviA1 ALA 135 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 2qviA1 ASP 136 H -0.00 0.07 -0.21 -0.55 8.40 7.70 2qviA1 ASP 136 HA 0.01 -0.05 0.32 -0.75 4.63 4.16 2qviA1 ASP 136 HB2 -0.01 0.41 -0.25 -0.04 2.71 2.82 2qviA1 ASP 136 HB3 0.00 -0.23 -0.11 -0.04 2.70 2.32 2qviA1 ASP 137 H 0.00 -0.05 0.03 -0.55 8.40 7.83 2qviA1 ASP 137 HA 0.00 0.20 0.37 -0.75 4.63 4.45 2qviA1 ASP 137 HB2 0.01 -0.00 0.10 -0.04 2.71 2.77 2qviA1 ASP 137 HB3 0.00 -0.13 -0.01 -0.04 2.70 2.52 2qviA1 PRO 138 HA -0.00 0.21 0.48 -0.51 4.44 4.62 2qviA1 PRO 138 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 2qviA1 PRO 138 HB3 0.00 0.11 0.14 -0.04 2.02 2.23 2qviA1 PRO 138 HG2 0.00 -0.16 0.15 -0.04 2.03 1.99 2qviA1 PRO 138 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 2qviA1 PRO 138 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 2qviA1 PRO 138 HD3 0.00 0.31 0.20 -0.04 3.65 4.12 2qviA1 ASN 139 H 0.00 0.14 -0.04 -0.55 8.53 8.08 2qviA1 ASN 139 HA -0.00 0.15 0.48 -0.75 4.76 4.63 2qviA1 ASN 139 HB2 0.00 -0.01 0.11 -0.04 2.88 2.93 2qviA1 ASN 139 HB3 0.00 0.03 0.14 -0.04 2.79 2.92 2qviA1 ASN 139 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 2qviA1 ASN 139 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 2qviA1 ALA 140 H -0.01 0.44 -1.25 -0.55 8.40 7.03 2qviA1 ALA 140 HA -0.01 0.19 0.77 -0.75 4.34 4.54 2qviA1 ALA 140 HB3 -0.00 0.05 -0.11 -0.04 1.41 1.30 2qviA1 LEU 141 H -0.01 0.23 0.11 -0.55 8.37 8.15 2qviA1 LEU 141 HA -0.02 0.13 0.45 -0.75 4.35 4.16 2qviA1 LEU 141 HB2 -0.02 -0.00 0.10 -0.04 1.64 1.67 2qviA1 LEU 141 HB3 -0.02 0.03 0.04 -0.04 1.64 1.65 2qviA1 LEU 141 HG -0.02 0.03 -0.04 -0.04 1.64 1.57 2qviA1 LEU 141 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2qviA1 LEU 141 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.82 2qviA1 ASN 142 H -0.01 0.02 -0.55 -0.55 8.53 7.44 2qviA1 ASN 142 HA -0.01 0.14 0.57 -0.75 4.76 4.71 2qviA1 ASN 142 HB2 -0.00 -0.01 -0.12 -0.04 2.88 2.70 2qviA1 ASN 142 HB3 0.00 -0.02 -0.05 -0.04 2.79 2.68 2qviA1 ASN 142 HD21 0.00 0.12 -0.17 -0.04 7.03 6.93 2qviA1 ASN 142 HD22 0.00 -0.06 -0.31 -0.04 7.74 7.33 2qviA1 GLY 143 H -0.02 0.45 -0.28 -0.55 8.43 8.04 2qviA1 GLY 143 HA2 -0.02 0.10 0.69 -0.51 4.01 4.26 2qviA1 GLY 143 HA3 -0.01 0.26 -0.05 -0.51 4.01 3.69 2qviA1 MET 144 H -0.03 0.00 -0.07 -0.55 8.47 7.83 2qviA1 MET 144 HA -0.04 0.18 0.87 -0.75 4.52 4.78 2qviA1 MET 144 HB2 -0.03 -0.15 0.18 -0.04 2.15 2.11 2qviA1 MET 144 HB3 -0.03 0.03 0.03 -0.04 2.03 2.02 2qviA1 MET 144 HG2 -0.02 0.08 0.02 -0.04 2.63 2.67 2qviA1 MET 144 HG3 -0.02 0.27 -0.08 -0.04 2.56 2.70 2qviA1 MET 144 HE3 -0.01 -0.05 -0.35 -0.04 2.10 1.64 2qviA1 LEU 145 H -0.10 0.25 0.14 -0.55 8.37 8.12 2qviA1 LEU 145 HA -0.14 -0.01 0.95 -0.75 4.35 4.40 2qviA1 LEU 145 HB2 -0.37 0.18 -0.09 -0.04 1.64 1.32 2qviA1 LEU 145 HB3 -0.17 -0.05 -0.13 -0.04 1.64 1.25 2qviA1 LEU 145 HG -0.11 0.02 -0.03 -0.04 1.64 1.48 2qviA1 LEU 145 HD13 -0.28 -0.01 -0.11 -0.04 0.93 0.49 2qviA1 LEU 145 HD23 -0.17 0.02 -0.32 -0.04 0.89 0.38 2qviA1 ARG 146 H -0.27 0.64 0.14 -0.55 8.46 8.41 2qviA1 ARG 146 HA -0.30 0.27 0.82 -0.75 4.34 4.37 2qviA1 ARG 146 HB2 -0.09 -0.08 -0.07 -0.04 1.90 1.62 2qviA1 ARG 146 HB3 -0.05 0.04 -0.01 -0.04 1.80 1.74 2qviA1 ARG 146 HG2 -0.08 -0.16 -0.69 -0.04 1.67 0.69 2qviA1 ARG 146 HG3 -0.04 -0.06 -0.29 -0.04 1.67 1.24 2qviA1 ARG 146 HD2 -0.01 -0.18 -0.19 -0.04 3.22 2.81 2qviA1 ARG 146 HD3 -0.06 0.27 0.44 -0.04 3.22 3.83 2qviA1 TYR 147 H 0.08 0.48 0.19 -0.55 8.29 8.48 2qviA1 TYR 147 HA 0.05 0.22 0.99 -0.75 4.56 5.06 2qviA1 TYR 147 HB2 0.02 -0.14 -0.23 -0.04 3.06 2.67 2qviA1 TYR 147 HB3 0.10 0.11 0.01 -0.04 2.98 3.15 2qviA1 TYR 147 HD2 0.14 0.03 -0.25 -0.04 7.15 7.03 2qviA1 TYR 147 HE2 -0.00 0.18 -0.12 -0.04 6.85 6.87 2qviA1 ARG 148 H 0.17 0.51 0.20 -0.55 8.46 8.79 2qviA1 ARG 148 HA 0.07 0.09 0.63 -0.75 4.34 4.37 2qviA1 ARG 148 HB2 0.05 -0.06 -0.12 -0.04 1.90 1.73 2qviA1 ARG 148 HB3 0.04 0.03 0.01 -0.04 1.80 1.84 2qviA1 ARG 148 HG2 0.04 0.13 -0.15 -0.04 1.67 1.65 2qviA1 ARG 148 HG3 0.04 -0.00 -0.57 -0.04 1.67 1.09 2qviA1 ARG 148 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2qviA1 ARG 148 HD3 0.02 0.03 -0.10 -0.04 3.22 3.13 2qviA1 ILE 149 H 0.04 0.16 0.11 -0.55 8.25 8.01 2qviA1 ILE 149 HA 0.02 0.20 0.85 -0.75 4.18 4.50 2qviA1 ILE 149 HB 0.03 0.01 0.06 -0.04 1.89 1.95 2qviA1 ILE 149 HG12 -0.02 0.06 -0.17 -0.04 1.49 1.31 2qviA1 ILE 149 HG13 0.02 -0.10 -0.18 -0.04 1.21 0.91 2qviA1 ILE 149 HG23 0.01 0.00 -0.19 -0.04 0.93 0.72 2qviA1 ILE 149 HD13 0.02 0.01 -0.32 -0.04 0.88 0.56 2qviA1 LEU 150 H 0.03 0.39 0.26 -0.55 8.37 8.50 2qviA1 LEU 150 HA 0.03 0.14 0.67 -0.75 4.35 4.44 2qviA1 LEU 150 HB2 0.03 -0.03 0.04 -0.04 1.64 1.63 2qviA1 LEU 150 HB3 0.03 0.00 0.03 -0.04 1.64 1.66 2qviA1 LEU 150 HG 0.05 -0.00 -0.07 -0.04 1.64 1.58 2qviA1 LEU 150 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2qviA1 LEU 150 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 2qviA1 SER 151 H 0.02 0.21 0.21 -0.55 8.46 8.35 2qviA1 SER 151 HA 0.02 0.22 0.71 -0.75 4.49 4.68 2qviA1 SER 151 HB2 0.02 0.08 0.09 -0.04 3.95 4.09 2qviA1 SER 151 HB3 0.02 0.06 -0.25 -0.04 3.93 3.71 2qviA1 GLN 152 H 0.02 0.33 0.23 -0.55 8.47 8.49 2qviA1 GLN 152 HA 0.02 0.14 0.80 -0.75 4.36 4.57 2qviA1 GLN 152 HB2 0.01 -0.03 -0.15 -0.04 2.15 1.93 2qviA1 GLN 152 HB3 -0.01 0.07 -0.04 -0.04 2.02 2.00 2qviA1 GLN 152 HG2 -0.07 0.27 -0.26 -0.04 2.40 2.29 2qviA1 GLN 152 HG3 -0.12 -0.08 -0.07 -0.04 2.39 2.09 2qviA1 GLN 152 HE21 -0.21 -0.13 -0.05 -0.04 6.97 6.54 2qviA1 GLN 152 HE22 -0.15 0.24 -0.15 -0.04 7.69 7.58 2qviA1 ALA 153 H 0.11 0.20 0.13 -0.55 8.40 8.29 2qviA1 ALA 153 HA 0.10 -0.07 0.22 -0.75 4.34 3.84 2qviA1 ALA 153 HB3 0.06 0.04 -0.02 -0.04 1.41 1.45 2qviA1 PRO 154 HA 0.10 0.04 0.40 -0.51 4.44 4.47 2qviA1 PRO 154 HB2 0.23 0.15 0.08 -0.04 2.28 2.70 2qviA1 PRO 154 HB3 0.09 -0.01 0.15 -0.04 2.02 2.21 2qviA1 PRO 154 HG2 -0.01 0.03 0.17 -0.04 2.03 2.17 2qviA1 PRO 154 HG3 0.05 0.00 0.14 -0.04 2.03 2.18 2qviA1 PRO 154 HD2 0.13 0.10 0.35 -0.04 3.68 4.21 2qviA1 PRO 154 HD3 0.09 0.20 0.50 -0.04 3.65 4.39 2qviA1 SER 155 H 0.07 0.12 0.14 -0.55 8.46 8.24 2qviA1 SER 155 HA 0.03 0.18 0.50 -0.75 4.49 4.44 2qviA1 THR 156 H 0.11 -0.02 -0.33 -0.55 8.28 7.49 2qviA1 THR 156 HA 0.03 0.52 0.58 -0.75 4.39 4.77 2qviA1 THR 156 HB 0.03 -0.01 0.13 -0.04 4.32 4.44 2qviA1 THR 156 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 2qviA1 PRO 157 HA 0.02 0.03 0.36 -0.51 4.44 4.34 2qviA1 PRO 157 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 2qviA1 PRO 157 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 2qviA1 PRO 157 HG2 -0.01 -0.32 0.20 -0.04 2.03 1.86 2qviA1 PRO 157 HG3 0.01 0.18 0.23 -0.04 2.03 2.42 2qviA1 PRO 157 HD2 0.11 0.13 0.31 -0.04 3.68 4.19 2qviA1 PRO 157 HD3 0.08 0.06 0.24 -0.04 3.65 3.99 2qviA1 SER 158 H -0.02 0.17 0.06 -0.55 8.46 8.12 2qviA1 SER 158 HA -0.02 0.17 0.62 -0.75 4.49 4.51 2qviA1 SER 158 HB2 -0.04 0.02 0.06 -0.04 3.95 3.95 2qviA1 SER 158 HB3 -0.07 -0.03 0.03 -0.04 3.93 3.82 2qviA1 PRO 159 HA -0.03 0.16 0.46 -0.51 4.44 4.51 2qviA1 PRO 159 HB2 -0.01 -0.03 0.25 -0.04 2.28 2.45 2qviA1 PRO 159 HB3 -0.00 0.10 0.22 -0.04 2.02 2.30 2qviA1 PRO 159 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 2qviA1 PRO 159 HG3 -0.01 -0.00 0.11 -0.04 2.03 2.09 2qviA1 PRO 159 HD2 -0.02 -0.01 0.24 -0.04 3.68 3.85 2qviA1 PRO 159 HD3 -0.01 0.27 0.27 -0.04 3.65 4.14 2qviA1 ASN 160 H -0.09 0.23 -0.99 -0.55 8.53 7.14 2qviA1 ASN 160 HA -0.06 0.04 0.33 -0.75 4.76 4.32 2qviA1 ASN 160 HB2 -0.04 -0.07 -0.16 -0.04 2.88 2.57 2qviA1 ASN 160 HB3 -0.03 0.02 0.13 -0.04 2.79 2.87 2qviA1 ASN 160 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.95 2qviA1 ASN 160 HD22 -0.02 -0.15 -0.27 -0.04 7.74 7.26 2qviA1 MET 161 H -0.25 0.25 0.00 -0.55 8.47 7.92 2qviA1 MET 161 HA -0.30 0.01 0.44 -0.75 4.52 3.91 2qviA1 MET 161 HB2 -1.24 0.01 -0.11 -0.04 2.15 0.76 2qviA1 MET 161 HB3 -0.61 0.01 0.00 -0.04 2.03 1.39 2qviA1 MET 161 HG2 -0.31 0.01 0.01 -0.04 2.63 2.30 2qviA1 MET 161 HG3 -0.55 0.05 -0.10 -0.04 2.56 1.92 2qviA1 MET 161 HE3 -0.12 0.02 -0.32 -0.04 2.10 1.64 2qviA1 PHE 162 H -0.07 0.06 -0.30 -0.55 8.34 7.48 2qviA1 PHE 162 HA -0.03 0.29 1.29 -0.75 4.62 5.41 2qviA1 PHE 162 HB2 -0.07 -0.05 -0.12 -0.04 3.15 2.87 2qviA1 PHE 162 HB3 -0.04 0.01 0.11 -0.04 3.06 3.11 2qviA1 PHE 162 HD2 -0.11 0.02 -0.27 -0.04 7.28 6.87 2qviA1 PHE 162 HE2 -0.22 0.02 -0.19 -0.04 7.38 6.94 2qviA1 PHE 162 HZ 0.18 0.02 -0.18 -0.04 7.32 7.30 2qviA1 THR 163 H 0.21 0.58 0.45 -0.55 8.28 8.96 2qviA1 THR 163 HA 0.06 0.12 0.62 -0.75 4.39 4.44 2qviA1 THR 163 HB 0.04 0.07 -0.35 -0.04 4.32 4.04 2qviA1 THR 163 HG23 0.05 0.03 -0.32 -0.04 1.22 0.94 2qviA1 ILE 164 H 0.04 0.26 0.09 -0.55 8.25 8.09 2qviA1 ILE 164 HA 0.01 0.31 0.61 -0.75 4.18 4.35 2qviA1 ILE 164 HB -0.03 0.04 -0.34 -0.04 1.89 1.53 2qviA1 ILE 164 HG12 0.02 0.03 -0.69 -0.04 1.49 0.81 2qviA1 ILE 164 HG13 -0.09 -0.07 -0.54 -0.04 1.21 0.48 2qviA1 ILE 164 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 2qviA1 ILE 164 HD13 -0.08 0.02 -0.32 -0.04 0.88 0.46 2qviA1 ASN 165 H -0.01 0.46 0.11 -0.55 8.53 8.54 2qviA1 ASN 165 HA 0.02 0.07 0.41 -0.75 4.76 4.51 2qviA1 ASN 165 HB2 -0.03 0.17 0.17 -0.04 2.88 3.16 2qviA1 ASN 165 HB3 -0.03 -0.18 0.24 -0.04 2.79 2.78 2qviA1 ASN 165 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 2qviA1 ASN 165 HD22 -0.03 0.08 0.03 -0.04 7.74 7.78 2qviA1 ASN 166 H 0.04 0.23 0.40 -0.55 8.53 8.66 2qviA1 ASN 166 HA 0.12 0.42 0.41 -0.75 4.76 4.95 2qviA1 ASN 166 HB2 0.03 0.05 0.09 -0.04 2.88 3.01 2qviA1 ASN 166 HB3 0.04 0.00 0.21 -0.04 2.79 3.00 2qviA1 ASN 166 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 2qviA1 ASN 166 HD22 0.02 -0.03 0.07 -0.04 7.74 7.76 2qviA1 GLU 167 H 0.06 -0.13 -0.60 -0.55 8.60 7.38 2qviA1 GLU 167 HA 0.07 0.22 0.86 -0.75 4.29 4.69 2qviA1 GLU 167 HB2 0.03 -0.12 0.13 -0.04 2.09 2.10 2qviA1 GLU 167 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 2qviA1 GLU 167 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2qviA1 GLU 167 HG3 0.02 0.05 -0.06 -0.04 2.34 2.30 2qviA1 THR 168 H 0.04 -0.04 0.13 -0.55 8.28 7.86 2qviA1 THR 168 HA 0.08 0.16 0.45 -0.75 4.39 4.32 2qviA1 THR 168 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 2qviA1 THR 168 HG23 -0.05 -0.05 0.04 -0.04 1.22 1.12 2qviA1 GLY 169 H 0.01 0.66 -0.19 -0.55 8.43 8.37 2qviA1 GLY 169 HA2 -0.22 -0.06 0.03 -0.51 4.01 3.24 2qviA1 GLY 169 HA3 -0.75 0.22 0.31 -0.51 4.01 3.28 2qviA1 ASP 170 H -0.10 -0.01 0.05 -0.55 8.40 7.79 2qviA1 ASP 170 HA -0.07 0.21 1.24 -0.75 4.63 5.25 2qviA1 ASP 170 HB2 -0.14 0.03 -0.07 -0.04 2.71 2.49 2qviA1 ASP 170 HB3 -0.09 0.01 -0.05 -0.04 2.70 2.53 2qviA1 ILE 171 H -0.01 0.51 0.32 -0.55 8.25 8.52 2qviA1 ILE 171 HA 0.01 0.24 0.76 -0.75 4.18 4.43 2qviA1 ILE 171 HB -0.09 -0.13 0.09 -0.04 1.89 1.72 2qviA1 ILE 171 HG12 -0.22 -0.02 -0.13 -0.04 1.49 1.07 2qviA1 ILE 171 HG13 -0.11 0.01 -0.12 -0.04 1.21 0.95 2qviA1 ILE 171 HG23 -0.12 0.02 -0.09 -0.04 0.93 0.69 2qviA1 ILE 171 HD13 -0.18 -0.03 -0.09 -0.04 0.88 0.54 2qviA1 ILE 172 H 0.12 0.75 0.43 -0.55 8.25 9.01 2qviA1 ILE 172 HA 0.18 0.28 0.92 -0.75 4.18 4.80 2qviA1 ILE 172 HB 0.07 -0.12 -0.13 -0.04 1.89 1.67 2qviA1 ILE 172 HG12 0.07 0.04 -0.58 -0.04 1.49 0.98 2qviA1 ILE 172 HG13 0.03 -0.08 -0.14 -0.04 1.21 0.97 2qviA1 ILE 172 HG23 0.07 0.12 -0.16 -0.04 0.93 0.91 2qviA1 ILE 172 HD13 0.09 0.02 -0.11 -0.04 0.88 0.84 2qviA1 THR 173 H 0.11 0.43 0.12 -0.55 8.28 8.38 2qviA1 THR 173 HA -0.05 0.33 1.10 -0.75 4.39 5.02 2qviA1 THR 173 HB -0.09 0.03 0.06 -0.04 4.32 4.28 2qviA1 THR 173 HG23 -0.23 0.07 -0.02 -0.04 1.22 1.00 2qviA1 VAL 174 H -0.13 0.23 0.25 -0.55 8.24 8.05 2qviA1 VAL 174 HA -0.02 0.03 0.79 -0.75 4.13 4.17 2qviA1 VAL 174 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 2qviA1 VAL 174 HG13 0.00 0.00 -0.42 -0.04 0.97 0.51 2qviA1 VAL 174 HG23 -0.05 0.00 -0.23 -0.04 0.95 0.63 2qviA1 ALA 175 H -0.14 0.10 0.31 -0.55 8.40 8.12 2qviA1 ALA 175 HA -0.06 0.17 0.94 -0.75 4.34 4.63 2qviA1 ALA 175 HB3 -0.11 0.02 0.01 -0.04 1.41 1.29 2qviA1 ALA 176 H -0.05 0.13 0.16 -0.55 8.40 8.10 2qviA1 ALA 176 HA -0.05 0.26 0.81 -0.75 4.34 4.61 2qviA1 ALA 176 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2qviA1 GLY 177 H -0.01 0.08 0.15 -0.55 8.43 8.10 2qviA1 GLY 177 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 2qviA1 GLY 177 HA3 -0.01 0.20 0.92 -0.51 4.01 4.61 2qviA1 LEU 178 H 0.00 0.01 0.21 -0.55 8.37 8.05 2qviA1 LEU 178 HA 0.07 0.22 0.78 -0.75 4.35 4.67 2qviA1 LEU 178 HB2 0.03 -0.18 0.25 -0.04 1.64 1.69 2qviA1 LEU 178 HB3 0.07 0.13 0.06 -0.04 1.64 1.85 2qviA1 LEU 178 HG -0.03 -0.04 -0.11 -0.04 1.64 1.42 2qviA1 LEU 178 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 2qviA1 LEU 178 HD23 0.08 0.04 -0.11 -0.04 0.89 0.86 2qviA1 ASP 179 H 0.01 0.30 0.07 -0.55 8.40 8.23 2qviA1 ASP 179 HA 0.00 0.12 0.78 -0.75 4.63 4.78 2qviA1 ASP 179 HB2 0.00 0.07 -0.33 -0.04 2.71 2.41 2qviA1 ASP 179 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 2qviA1 ARG 180 H -0.01 0.25 -0.01 -0.55 8.46 8.14 2qviA1 ARG 180 HA -0.04 0.15 0.30 -0.75 4.34 3.99 2qviA1 ARG 180 HB2 -0.02 0.13 -0.10 -0.04 1.90 1.87 2qviA1 ARG 180 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 2qviA1 ARG 180 HG2 -0.02 -0.05 -0.13 -0.04 1.67 1.42 2qviA1 ARG 180 HG3 -0.03 0.10 0.06 -0.04 1.67 1.76 2qviA1 ARG 180 HD2 -0.01 0.01 -0.12 -0.04 3.22 3.06 2qviA1 ARG 180 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 2qviA1 GLU 181 H -0.03 -0.25 0.35 -0.55 8.60 8.12 2qviA1 GLU 181 HA -0.02 0.04 0.26 -0.75 4.29 3.82 2qviA1 GLU 181 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.14 2qviA1 GLU 181 HB3 -0.01 0.28 0.28 -0.04 1.99 2.50 2qviA1 GLU 181 HG2 -0.01 -0.11 -0.53 -0.04 2.34 1.64 2qviA1 GLU 181 HG3 -0.01 0.03 -0.43 -0.04 2.34 1.89 2qviA1 LYS 182 H -0.02 0.33 0.32 -0.55 8.42 8.49 2qviA1 LYS 182 HA -0.01 0.17 0.82 -0.75 4.32 4.54 2qviA1 LYS 182 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 2qviA1 LYS 182 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 2qviA1 LYS 182 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 2qviA1 LYS 182 HG3 -0.00 -0.03 -0.17 -0.04 1.46 1.22 2qviA1 LYS 182 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.54 2qviA1 LYS 182 HD3 0.01 0.03 -0.03 -0.04 1.68 1.64 2qviA1 LYS 182 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 2qviA1 LYS 182 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 2qviA1 VAL 183 H -0.05 0.05 0.33 -0.55 8.24 8.01 2qviA1 VAL 183 HA -0.11 0.07 0.53 -0.75 4.13 3.86 2qviA1 VAL 183 HB -0.45 0.01 -0.01 -0.04 2.12 1.64 2qviA1 VAL 183 HG13 -0.05 0.13 0.10 -0.04 0.97 1.12 2qviA1 VAL 183 HG23 -0.02 -0.03 -0.13 -0.04 0.95 0.73 2qviA1 GLN 184 H -0.09 0.18 0.11 -0.55 8.47 8.12 2qviA1 GLN 184 HA -0.07 0.05 0.53 -0.75 4.36 4.12 2qviA1 GLN 184 HB2 -0.06 0.03 0.08 -0.04 2.15 2.16 2qviA1 GLN 184 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 2qviA1 GLN 184 HG2 -0.04 0.01 -0.08 -0.04 2.40 2.25 2qviA1 GLN 184 HG3 -0.05 -0.08 0.01 -0.04 2.39 2.23 2qviA1 GLN 184 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.90 2qviA1 GLN 184 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.56 2qviA1 GLN 185 H -0.17 0.15 0.02 -0.55 8.47 7.92 2qviA1 GLN 185 HA -0.11 0.32 0.78 -0.75 4.36 4.59 2qviA1 GLN 185 HB2 -0.03 0.04 -0.15 -0.04 2.15 1.97 2qviA1 GLN 185 HB3 -0.05 -0.02 -0.28 -0.04 2.02 1.63 2qviA1 GLN 185 HG2 -0.05 -0.11 -0.04 -0.04 2.40 2.15 2qviA1 GLN 185 HG3 -0.03 0.06 -0.45 -0.04 2.39 1.93 2qviA1 GLN 185 HE21 -0.01 -0.00 -0.09 -0.04 6.97 6.83 2qviA1 GLN 185 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 2qviA1 TYR 186 H 0.05 0.47 0.29 -0.55 8.29 8.55 2qviA1 TYR 186 HA 0.04 0.32 1.07 -0.75 4.56 5.23 2qviA1 TYR 186 HB2 0.05 -0.06 0.07 -0.04 3.06 3.07 2qviA1 TYR 186 HB3 0.08 -0.02 -0.08 -0.04 2.98 2.92 2qviA1 TYR 186 HD2 0.24 0.02 -0.26 -0.04 7.15 7.11 2qviA1 TYR 186 HE2 0.07 0.01 -0.07 -0.04 6.85 6.82 2qviA1 THR 187 H 0.19 0.82 0.37 -0.55 8.28 9.11 2qviA1 THR 187 HA 0.04 0.32 1.09 -0.75 4.39 5.08 2qviA1 THR 187 HB 0.06 -0.01 0.15 -0.04 4.32 4.47 2qviA1 THR 187 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2qviA1 LEU 188 H -0.01 0.69 0.34 -0.55 8.37 8.85 2qviA1 LEU 188 HA 0.01 0.30 1.09 -0.75 4.35 4.99 2qviA1 LEU 188 HB2 -0.08 -0.08 -0.07 -0.04 1.64 1.37 2qviA1 LEU 188 HB3 -0.03 0.15 0.12 -0.04 1.64 1.83 2qviA1 LEU 188 HG -0.10 0.04 -0.16 -0.04 1.64 1.38 2qviA1 LEU 188 HD13 -0.34 -0.01 -0.17 -0.04 0.93 0.38 2qviA1 LEU 188 HD23 -0.01 -0.00 -0.26 -0.04 0.89 0.58 2qviA1 ILE 189 H 0.00 0.34 0.29 -0.55 8.25 8.33 2qviA1 ILE 189 HA -0.01 0.17 0.91 -0.75 4.18 4.49 2qviA1 ILE 189 HB 0.02 -0.10 0.15 -0.04 1.89 1.92 2qviA1 ILE 189 HG12 0.02 0.01 -0.06 -0.04 1.49 1.42 2qviA1 ILE 189 HG13 0.02 0.04 -0.06 -0.04 1.21 1.17 2qviA1 ILE 189 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.72 2qviA1 ILE 189 HD13 0.02 -0.01 -0.33 -0.04 0.88 0.52 2qviA1 ILE 190 H -0.06 0.83 0.46 -0.55 8.25 8.94 2qviA1 ILE 190 HA 0.01 0.12 1.09 -0.75 4.18 4.64 2qviA1 ILE 190 HB -0.38 0.07 0.07 -0.04 1.89 1.62 2qviA1 ILE 190 HG12 -0.14 -0.06 -0.35 -0.04 1.49 0.90 2qviA1 ILE 190 HG13 -0.28 -0.02 -0.20 -0.04 1.21 0.67 2qviA1 ILE 190 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 2qviA1 ILE 190 HD13 -0.08 0.01 -0.20 -0.04 0.88 0.56 2qviA1 GLN 191 H 0.12 0.65 0.40 -0.55 8.47 9.10 2qviA1 GLN 191 HA 0.26 0.28 0.99 -0.75 4.36 5.13 2qviA1 GLN 191 HB2 0.09 -0.05 0.03 -0.04 2.15 2.18 2qviA1 GLN 191 HB3 0.09 0.03 0.08 -0.04 2.02 2.18 2qviA1 GLN 191 HG2 0.06 -0.24 0.21 -0.04 2.40 2.38 2qviA1 GLN 191 HG3 0.09 0.04 0.12 -0.04 2.39 2.60 2qviA1 GLN 191 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 2qviA1 GLN 191 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2qviA1 ALA 192 H 0.08 0.07 0.24 -0.55 8.40 8.25 2qviA1 ALA 192 HA -0.03 0.23 0.61 -0.75 4.34 4.40 2qviA1 ALA 192 HB3 -0.23 0.01 -0.18 -0.04 1.41 0.97 2qviA1 THR 193 H -0.01 -0.02 0.12 -0.55 8.28 7.82 2qviA1 THR 193 HA -0.05 0.15 0.20 -0.75 4.39 3.94 2qviA1 THR 193 HB -0.01 -0.08 -0.10 -0.04 4.32 4.09 2qviA1 THR 193 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 2qviA1 ASP 194 H -0.05 0.18 0.09 -0.55 8.40 8.07 2qviA1 ASP 194 HA -0.10 0.08 0.79 -0.75 4.63 4.64 2qviA1 ASP 194 HB2 -0.05 -0.13 -0.02 -0.04 2.71 2.46 2qviA1 ASP 194 HB3 -0.08 0.11 0.01 -0.04 2.70 2.70 2qviA1 MET 195 H -0.03 0.24 0.14 -0.55 8.47 8.27 2qviA1 MET 195 HA -0.01 0.48 0.50 -0.75 4.52 4.73 2qviA1 MET 195 HB2 0.03 0.25 -0.05 -0.04 2.15 2.34 2qviA1 MET 195 HB3 0.04 -0.10 0.20 -0.04 2.03 2.13 2qviA1 MET 195 HG2 0.03 -0.05 -0.17 -0.04 2.63 2.40 2qviA1 MET 195 HG3 0.09 0.00 -0.46 -0.04 2.56 2.15 2qviA1 MET 195 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 2qviA1 GLU 196 H -0.04 0.96 0.17 -0.55 8.60 9.14 2qviA1 GLU 196 HA -0.04 0.06 0.12 -0.75 4.29 3.68 2qviA1 GLU 196 HB2 -0.02 -0.01 -0.41 -0.04 2.09 1.60 2qviA1 GLU 196 HB3 -0.02 -0.02 0.28 -0.04 1.99 2.20 2qviA1 GLU 196 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 2qviA1 GLU 196 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2qviA1 GLY 197 H -0.06 0.13 -0.36 -0.55 8.43 7.60 2qviA1 GLY 197 HA2 -0.04 0.14 0.11 -0.51 4.01 3.71 2qviA1 GLY 197 HA3 -0.02 -0.01 0.15 -0.51 4.01 3.61 2qviA1 ASN 198 H 0.01 0.34 -1.20 -0.55 8.53 7.13 2qviA1 ASN 198 HA 0.04 0.02 0.36 -0.75 4.76 4.43 2qviA1 ASN 198 HB2 0.04 0.17 0.14 -0.04 2.88 3.19 2qviA1 ASN 198 HB3 0.08 -0.04 0.14 -0.04 2.79 2.93 2qviA1 ASN 198 HD21 0.36 -0.02 -0.05 -0.04 7.03 7.28 2qviA1 ASN 198 HD22 0.04 0.07 0.01 -0.04 7.74 7.81 2qviA1 PRO 199 HA -0.00 0.13 0.51 -0.51 4.44 4.57 2qviA1 PRO 199 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.26 2qviA1 PRO 199 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 2qviA1 PRO 199 HG2 0.02 -0.04 0.09 -0.04 2.03 2.05 2qviA1 PRO 199 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2qviA1 PRO 199 HD2 0.05 0.02 0.23 -0.04 3.68 3.94 2qviA1 PRO 199 HD3 0.02 0.29 0.20 -0.04 3.65 4.11 2qviA1 THR 200 H 0.03 0.07 -0.15 -0.55 8.28 7.68 2qviA1 THR 200 HA -0.17 0.32 1.05 -0.75 4.39 4.83 2qviA1 THR 200 HB -0.15 0.01 -0.01 -0.04 4.32 4.14 2qviA1 THR 200 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 2qviA1 TYR 201 H 0.06 -0.05 -0.15 -0.55 8.29 7.60 2qviA1 TYR 201 HA -0.01 0.17 0.69 -0.75 4.56 4.66 2qviA1 TYR 201 HB2 -0.01 0.01 -0.05 -0.04 3.06 2.96 2qviA1 TYR 201 HB3 -0.01 -0.03 0.05 -0.04 2.98 2.96 2qviA1 TYR 201 HD2 -0.01 -0.05 -0.08 -0.04 7.15 6.98 2qviA1 TYR 201 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 2qviA1 GLY 202 H 0.06 0.07 0.01 -0.55 8.43 8.02 2qviA1 GLY 202 HA2 0.03 -0.06 0.30 -0.51 4.01 3.77 2qviA1 GLY 202 HA3 0.01 0.40 0.16 -0.51 4.01 4.07 2qviA1 LEU 203 H -0.01 0.09 0.11 -0.55 8.37 8.01 2qviA1 LEU 203 HA -0.01 0.13 0.71 -0.75 4.35 4.44 2qviA1 LEU 203 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.69 2qviA1 LEU 203 HB3 -0.00 0.03 0.04 -0.04 1.64 1.66 2qviA1 LEU 203 HG 0.01 0.00 -0.01 -0.04 1.64 1.61 2qviA1 LEU 203 HD13 0.00 0.05 -0.25 -0.04 0.93 0.69 2qviA1 LEU 203 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 2qviA1 SER 204 H -0.00 0.15 0.12 -0.55 8.46 8.18 2qviA1 SER 204 HA -0.02 0.09 0.64 -0.75 4.49 4.45 2qviA1 SER 204 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2qviA1 SER 204 HB3 0.03 -0.08 0.13 -0.04 3.93 3.96 2qviA1 ASN 205 H 0.04 0.16 0.22 -0.55 8.53 8.41 2qviA1 ASN 205 HA 0.07 0.01 0.38 -0.75 4.76 4.46 2qviA1 ASN 205 HB2 -0.00 0.12 -0.01 -0.04 2.88 2.94 2qviA1 ASN 205 HB3 -0.05 0.09 -0.08 -0.04 2.79 2.71 2qviA1 ASN 205 HD21 0.13 -0.15 0.08 -0.04 7.03 7.06 2qviA1 ASN 205 HD22 0.05 0.11 0.01 -0.04 7.74 7.87 2qviA1 THR 206 H 0.18 0.15 0.18 -0.55 8.28 8.24 2qviA1 THR 206 HA 0.52 0.38 1.18 -0.75 4.39 5.71 2qviA1 THR 206 HB 0.10 -0.00 0.17 -0.04 4.32 4.55 2qviA1 THR 206 HG23 0.11 -0.05 -0.22 -0.04 1.22 1.03 2qviA1 ALA 207 H -0.01 0.58 0.44 -0.55 8.40 8.86 2qviA1 ALA 207 HA 0.07 0.11 0.57 -0.75 4.34 4.33 2qviA1 ALA 207 HB3 -0.21 0.02 -0.03 -0.04 1.41 1.15 2qviA1 THR 208 H 0.05 0.43 0.21 -0.55 8.28 8.42 2qviA1 THR 208 HA -0.04 0.20 1.37 -0.75 4.39 5.17 2qviA1 THR 208 HB 0.01 0.14 0.09 -0.04 4.32 4.52 2qviA1 THR 208 HG23 0.02 -0.04 -0.13 -0.04 1.22 1.03 2qviA1 ALA 209 H -0.03 0.64 0.37 -0.55 8.40 8.83 2qviA1 ALA 209 HA 0.06 0.47 1.01 -0.75 4.34 5.12 2qviA1 ALA 209 HB3 -0.09 -0.02 -0.16 -0.04 1.41 1.10 2qviA1 VAL 210 H 0.01 0.40 0.26 -0.55 8.24 8.37 2qviA1 VAL 210 HA 0.01 0.52 1.18 -0.75 4.13 5.08 2qviA1 VAL 210 HB -0.00 -0.04 0.22 -0.04 2.12 2.26 2qviA1 VAL 210 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 2qviA1 VAL 210 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.79 2qviA1 ILE 211 H 0.01 0.49 0.19 -0.55 8.25 8.39 2qviA1 ILE 211 HA -0.05 0.24 0.69 -0.75 4.18 4.31 2qviA1 ILE 211 HB 0.06 -0.09 0.08 -0.04 1.89 1.90 2qviA1 ILE 211 HG12 -0.22 0.01 -0.25 -0.04 1.49 0.99 2qviA1 ILE 211 HG13 -0.70 -0.01 -0.21 -0.04 1.21 0.25 2qviA1 ILE 211 HG23 -0.02 0.01 -0.40 -0.04 0.93 0.47 2qviA1 ILE 211 HD13 -0.18 0.02 -0.41 -0.04 0.88 0.27 2qviA1 THR 212 H -0.02 1.31 0.66 -0.55 8.28 9.68 2qviA1 THR 212 HA -0.02 0.17 0.99 -0.75 4.39 4.77 2qviA1 THR 212 HB -0.02 -0.05 0.17 -0.04 4.32 4.38 2qviA1 THR 212 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.03 2qviA1 VAL 213 H -0.03 0.49 0.30 -0.55 8.24 8.46 2qviA1 VAL 213 HA 0.03 0.36 0.61 -0.75 4.13 4.38 2qviA1 VAL 213 HB -0.03 -0.02 0.19 -0.04 2.12 2.23 2qviA1 VAL 213 HG13 0.01 0.01 -0.25 -0.04 0.97 0.71 2qviA1 VAL 213 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 2qviA1 THR 214 H 0.01 0.42 -0.08 -0.55 8.28 8.08 2qviA1 THR 214 HA -0.01 0.11 0.50 -0.75 4.39 4.24 2qviA1 THR 214 HB 0.00 -0.12 0.02 -0.04 4.32 4.17 2qviA1 THR 214 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.13 2qviA1 ASP 215 H -0.01 0.15 0.09 -0.55 8.40 8.08 2qviA1 ASP 215 HA -0.00 0.16 0.52 -0.75 4.63 4.55 2qviA1 ASP 215 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 2qviA1 ASP 215 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77