============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 23 0.840 1.166 14.889 0.896 -99.200 -91.000 PHE 42 1.000 8.477 7.126 5.464 -99.200 -91.000 PHE 63 1.000 -6.561 0.162 -6.610 -99.200 -91.000 HIS 71 0.900 3.080 14.054 -6.998 -99.200 -91.000 HIS 74 0.900 1.552 21.690 -7.518 -99.200 -91.000 PHE 83 1.000 -7.485 -4.182 -10.147 -99.200 -91.000 HIS 89 0.900 -6.553 7.825 -13.353 -99.200 -91.000 TYR 105 0.840 -11.679 -1.653 -1.057 -99.200 -91.000 TYR 108 0.840 -8.766 -5.937 -5.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v95A2 GLY 1 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 1v95A2 GLY 1 HA3 0.01 -0.04 0.15 -0.51 4.01 3.61 1v95A2 SER 2 H 0.01 0.18 0.08 -0.55 8.46 8.19 1v95A2 SER 2 HA 0.01 0.16 0.98 -0.75 4.49 4.89 1v95A2 SER 2 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 1v95A2 SER 2 HB3 0.01 -0.03 -0.12 -0.04 3.93 3.75 1v95A2 SER 3 H 0.01 0.08 0.11 -0.55 8.46 8.11 1v95A2 SER 3 HA 0.01 0.17 0.67 -0.75 4.49 4.59 1v95A2 SER 3 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 1v95A2 SER 3 HB3 0.01 0.13 -0.01 -0.04 3.93 4.01 1v95A2 GLY 4 H 0.01 -0.01 0.01 -0.55 8.43 7.89 1v95A2 GLY 4 HA2 0.01 -0.07 0.30 -0.51 4.01 3.75 1v95A2 GLY 4 HA3 0.01 0.24 0.77 -0.51 4.01 4.52 1v95A2 SER 5 H 0.01 0.13 -0.04 -0.55 8.46 8.01 1v95A2 SER 5 HA 0.01 0.11 0.45 -0.75 4.49 4.31 1v95A2 SER 5 HB2 0.01 -0.11 -0.08 -0.04 3.95 3.73 1v95A2 SER 5 HB3 0.01 0.04 0.05 -0.04 3.93 3.98 1v95A2 SER 6 H 0.01 0.10 0.08 -0.55 8.46 8.11 1v95A2 SER 6 HA 0.01 0.22 1.01 -0.75 4.49 4.97 1v95A2 SER 6 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 1v95A2 SER 6 HB3 0.01 0.07 -0.04 -0.04 3.93 3.92 1v95A2 GLY 7 H 0.00 0.15 0.20 -0.55 8.43 8.24 1v95A2 GLY 7 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 1v95A2 GLY 7 HA3 0.00 0.15 0.55 -0.51 4.01 4.20 1v95A2 PRO 8 HA -0.01 0.15 0.47 -0.51 4.44 4.54 1v95A2 PRO 8 HB2 -0.01 -0.03 -0.11 -0.04 2.28 2.10 1v95A2 PRO 8 HB3 -0.00 0.22 0.12 -0.04 2.02 2.31 1v95A2 PRO 8 HG2 0.00 -0.01 0.03 -0.04 2.03 2.02 1v95A2 PRO 8 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 1v95A2 PRO 8 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1v95A2 PRO 8 HD3 0.00 0.12 0.22 -0.04 3.65 3.94 1v95A2 VAL 9 H -0.03 0.24 -0.01 -0.55 8.24 7.89 1v95A2 VAL 9 HA -0.03 0.12 0.68 -0.75 4.13 4.15 1v95A2 VAL 9 HB -0.02 -0.01 -0.08 -0.04 2.12 1.97 1v95A2 VAL 9 HG13 -0.03 -0.06 -0.56 -0.04 0.97 0.28 1v95A2 VAL 9 HG23 -0.01 0.05 -0.32 -0.04 0.95 0.62 1v95A2 ASP 10 H -0.07 0.12 0.09 -0.55 8.40 7.98 1v95A2 ASP 10 HA -0.24 0.04 0.37 -0.75 4.63 4.05 1v95A2 ASP 10 HB2 -0.12 -0.05 0.27 -0.04 2.71 2.76 1v95A2 ASP 10 HB3 -0.19 0.02 -0.10 -0.04 2.70 2.39 1v95A2 CYS 11 H -0.07 0.51 -0.15 -0.55 8.50 8.24 1v95A2 CYS 11 HA 0.03 0.35 0.74 -0.75 4.58 4.94 1v95A2 CYS 11 HB2 0.09 0.03 -0.28 -0.04 2.97 2.77 1v95A2 CYS 11 HB3 -0.00 -0.03 -0.04 -0.04 2.97 2.86 1v95A2 SER 12 H 0.01 0.62 0.20 -0.55 8.46 8.74 1v95A2 SER 12 HA -0.02 -0.02 0.79 -0.75 4.49 4.50 1v95A2 SER 12 HB2 -0.00 0.12 0.10 -0.04 3.95 4.13 1v95A2 SER 12 HB3 -0.01 -0.02 -0.13 -0.04 3.93 3.73 1v95A2 VAL 13 H -0.04 0.66 0.30 -0.55 8.24 8.62 1v95A2 VAL 13 HA -0.03 0.01 0.76 -0.75 4.13 4.11 1v95A2 VAL 13 HB -0.08 0.12 0.28 -0.04 2.12 2.41 1v95A2 VAL 13 HG13 -0.07 -0.03 -0.22 -0.04 0.97 0.61 1v95A2 VAL 13 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.77 1v95A2 ILE 14 H -0.03 0.99 0.36 -0.55 8.25 9.02 1v95A2 ILE 14 HA -0.05 0.17 0.98 -0.75 4.18 4.52 1v95A2 ILE 14 HB -0.00 -0.12 0.27 -0.04 1.89 1.99 1v95A2 ILE 14 HG12 -0.01 0.22 0.02 -0.04 1.49 1.69 1v95A2 ILE 14 HG13 0.00 -0.05 -0.11 -0.04 1.21 1.01 1v95A2 ILE 14 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1v95A2 ILE 14 HD13 -0.01 0.02 -0.33 -0.04 0.88 0.52 1v95A2 VAL 15 H -0.14 0.72 0.21 -0.55 8.24 8.48 1v95A2 VAL 15 HA -0.04 0.18 1.14 -0.75 4.13 4.66 1v95A2 VAL 15 HB -0.13 -0.05 -0.06 -0.04 2.12 1.84 1v95A2 VAL 15 HG13 -0.63 0.02 -0.16 -0.04 0.97 0.16 1v95A2 VAL 15 HG23 -0.08 -0.04 -0.15 -0.04 0.95 0.64 1v95A2 VAL 16 H 0.01 0.34 0.25 -0.55 8.24 8.28 1v95A2 VAL 16 HA 0.03 0.10 0.65 -0.75 4.13 4.16 1v95A2 VAL 16 HB 0.02 0.06 0.14 -0.04 2.12 2.30 1v95A2 VAL 16 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 1v95A2 VAL 16 HG23 0.02 0.02 0.13 -0.04 0.95 1.07 1v95A2 ASN 17 H 0.02 0.09 0.02 -0.55 8.53 8.11 1v95A2 ASN 17 HA 0.04 0.18 0.56 -0.75 4.76 4.79 1v95A2 ASN 17 HB2 0.01 0.04 0.02 -0.04 2.88 2.91 1v95A2 ASN 17 HB3 0.03 -0.29 -0.07 -0.04 2.79 2.41 1v95A2 ASN 17 HD21 -0.01 -0.15 -0.04 -0.04 7.03 6.79 1v95A2 ASN 17 HD22 -0.01 0.03 0.06 -0.04 7.74 7.77 1v95A2 LYS 18 H 0.07 0.22 0.11 -0.55 8.42 8.26 1v95A2 LYS 18 HA 0.25 0.21 0.54 -0.75 4.32 4.56 1v95A2 LYS 18 HB2 0.09 0.04 0.01 -0.04 1.87 1.97 1v95A2 LYS 18 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 1v95A2 LYS 18 HG2 0.00 0.03 0.07 -0.04 1.46 1.53 1v95A2 LYS 18 HG3 0.03 -0.02 0.15 -0.04 1.46 1.57 1v95A2 LYS 18 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.63 1v95A2 LYS 18 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 1v95A2 LYS 18 HE2 -0.12 0.05 -0.00 -0.04 2.99 2.88 1v95A2 LYS 18 HE3 -0.19 -0.02 0.00 -0.04 2.99 2.73 1v95A2 GLN 19 H 0.07 -0.12 -0.64 -0.55 8.47 7.23 1v95A2 GLN 19 HA 0.05 0.32 0.96 -0.75 4.36 4.94 1v95A2 GLN 19 HB2 0.02 -0.09 0.00 -0.04 2.15 2.04 1v95A2 GLN 19 HB3 0.01 0.03 -0.08 -0.04 2.02 1.94 1v95A2 GLN 19 HG2 0.01 0.03 0.00 -0.04 2.40 2.40 1v95A2 GLN 19 HG3 0.02 0.07 0.08 -0.04 2.39 2.52 1v95A2 GLN 19 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1v95A2 GLN 19 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 1v95A2 THR 20 H 0.06 0.04 -0.16 -0.55 8.28 7.67 1v95A2 THR 20 HA 0.08 0.15 0.60 -0.75 4.39 4.46 1v95A2 THR 20 HB 0.08 -0.07 0.18 -0.04 4.32 4.47 1v95A2 THR 20 HG23 -0.17 0.08 0.04 -0.04 1.22 1.13 1v95A2 LYS 21 H 0.15 0.53 -0.63 -0.55 8.42 7.91 1v95A2 LYS 21 HA 0.31 0.16 0.54 -0.75 4.32 4.57 1v95A2 LYS 21 HB2 0.38 0.05 -0.14 -0.04 1.87 2.12 1v95A2 LYS 21 HB3 0.14 0.06 -0.02 -0.04 1.79 1.93 1v95A2 LYS 21 HG2 0.12 0.03 -0.25 -0.04 1.46 1.32 1v95A2 LYS 21 HG3 0.36 -0.03 -0.10 -0.04 1.46 1.64 1v95A2 LYS 21 HD2 -0.23 0.01 -0.07 -0.04 1.69 1.36 1v95A2 LYS 21 HD3 -0.05 0.04 -0.06 -0.04 1.68 1.56 1v95A2 LYS 21 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.94 1v95A2 LYS 21 HE3 -0.32 -0.02 -0.06 -0.04 2.99 2.55 1v95A2 ASP 22 H 0.12 0.20 0.06 -0.55 8.40 8.22 1v95A2 ASP 22 HA 0.08 0.17 0.36 -0.75 4.63 4.48 1v95A2 ASP 22 HB2 0.09 0.00 -0.02 -0.04 2.71 2.74 1v95A2 ASP 22 HB3 0.05 0.07 0.05 -0.04 2.70 2.84 1v95A2 TYR 23 H 0.21 -0.08 -0.57 -0.55 8.29 7.30 1v95A2 TYR 23 HA 0.01 0.22 0.57 -0.75 4.56 4.61 1v95A2 TYR 23 HB2 0.02 0.07 0.01 -0.04 3.06 3.12 1v95A2 TYR 23 HB3 0.02 -0.15 0.05 -0.04 2.98 2.86 1v95A2 TYR 23 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 1v95A2 TYR 23 HE2 0.00 0.05 -0.04 -0.04 6.85 6.81 1v95A2 ALA 24 H 0.29 0.42 -0.12 -0.55 8.40 8.44 1v95A2 ALA 24 HA 0.02 -0.01 0.29 -0.75 4.34 3.89 1v95A2 ALA 24 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1v95A2 GLU 25 H 0.05 0.44 -0.45 -0.55 8.60 8.10 1v95A2 GLU 25 HA -0.01 0.01 0.24 -0.75 4.29 3.78 1v95A2 GLU 25 HB2 0.06 0.11 0.02 -0.04 2.09 2.23 1v95A2 GLU 25 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.96 1v95A2 GLU 25 HG2 0.10 -0.06 -0.02 -0.04 2.34 2.32 1v95A2 GLU 25 HG3 0.18 0.05 0.05 -0.04 2.34 2.58 1v95A2 SER 26 H -0.10 0.55 -0.93 -0.55 8.46 7.43 1v95A2 SER 26 HA -0.07 0.12 0.63 -0.75 4.49 4.41 1v95A2 SER 26 HB2 -0.11 0.15 0.17 -0.04 3.95 4.12 1v95A2 SER 26 HB3 -0.28 -0.06 0.22 -0.04 3.93 3.76 1v95A2 VAL 27 H -0.32 0.34 0.08 -0.55 8.24 7.79 1v95A2 VAL 27 HA -0.15 0.01 0.28 -0.75 4.13 3.52 1v95A2 VAL 27 HB -0.34 0.01 0.05 -0.04 2.12 1.79 1v95A2 VAL 27 HG13 -0.09 0.04 -0.22 -0.04 0.97 0.66 1v95A2 VAL 27 HG23 -0.12 -0.01 -0.03 -0.04 0.95 0.75 1v95A2 GLY 28 H -0.09 0.34 -0.87 -0.55 8.43 7.26 1v95A2 GLY 28 HA2 -0.06 0.05 0.40 -0.51 4.01 3.89 1v95A2 GLY 28 HA3 -0.05 0.07 0.11 -0.51 4.01 3.63 1v95A2 ARG 29 H -0.05 0.38 -0.07 -0.55 8.46 8.17 1v95A2 ARG 29 HA -0.03 0.04 0.43 -0.75 4.34 4.02 1v95A2 ARG 29 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 1v95A2 ARG 29 HB3 -0.03 0.27 0.27 -0.04 1.80 2.28 1v95A2 ARG 29 HG2 -0.05 0.12 0.06 -0.04 1.67 1.76 1v95A2 ARG 29 HG3 -0.03 -0.06 -0.44 -0.04 1.67 1.09 1v95A2 ARG 29 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 1v95A2 ARG 29 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.07 1v95A2 LYS 30 H -0.07 0.61 -0.39 -0.55 8.42 8.02 1v95A2 LYS 30 HA -0.04 0.05 0.38 -0.75 4.32 3.95 1v95A2 LYS 30 HB2 -0.07 0.14 -0.01 -0.04 1.87 1.89 1v95A2 LYS 30 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 1v95A2 LYS 30 HG2 -0.07 0.05 -0.17 -0.04 1.46 1.22 1v95A2 LYS 30 HG3 -0.10 -0.12 -0.34 -0.04 1.46 0.86 1v95A2 LYS 30 HD2 -0.06 -0.06 -0.08 -0.04 1.69 1.46 1v95A2 LYS 30 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 1v95A2 LYS 30 HE2 -0.05 0.02 -0.10 -0.04 2.99 2.82 1v95A2 LYS 30 HE3 -0.07 -0.04 -0.07 -0.04 2.99 2.77 1v95A2 VAL 31 H -0.06 0.37 -0.32 -0.55 8.24 7.69 1v95A2 VAL 31 HA -0.06 0.06 0.44 -0.75 4.13 3.82 1v95A2 VAL 31 HB -0.06 0.18 0.06 -0.04 2.12 2.26 1v95A2 VAL 31 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 1v95A2 VAL 31 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.85 1v95A2 ARG 32 H -0.05 0.26 -0.36 -0.55 8.46 7.75 1v95A2 ARG 32 HA -0.07 0.29 0.57 -0.75 4.34 4.38 1v95A2 ARG 32 HB2 -0.03 0.11 0.17 -0.04 1.90 2.11 1v95A2 ARG 32 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.72 1v95A2 ARG 32 HG2 -0.04 0.12 0.14 -0.04 1.67 1.85 1v95A2 ARG 32 HG3 -0.04 0.25 0.06 -0.04 1.67 1.89 1v95A2 ARG 32 HD2 -0.02 -0.04 -0.11 -0.04 3.22 3.01 1v95A2 ARG 32 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 1v95A2 ASP 33 H -0.04 0.42 -0.28 -0.55 8.40 7.95 1v95A2 ASP 33 HA -0.02 0.02 0.34 -0.75 4.63 4.22 1v95A2 ASP 33 HB2 -0.02 0.00 0.13 -0.04 2.71 2.78 1v95A2 ASP 33 HB3 -0.02 0.21 0.07 -0.04 2.70 2.91 1v95A2 LEU 34 H -0.04 0.19 -0.87 -0.55 8.37 7.10 1v95A2 LEU 34 HA 0.01 0.12 0.66 -0.75 4.35 4.39 1v95A2 LEU 34 HB2 -0.08 0.05 -0.01 -0.04 1.64 1.56 1v95A2 LEU 34 HB3 0.03 -0.04 0.11 -0.04 1.64 1.70 1v95A2 LEU 34 HG -0.03 0.10 0.02 -0.04 1.64 1.69 1v95A2 LEU 34 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.89 1v95A2 LEU 34 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 1v95A2 GLY 35 H -0.04 0.49 -0.29 -0.55 8.43 8.05 1v95A2 GLY 35 HA2 -0.01 0.04 0.27 -0.51 4.01 3.79 1v95A2 GLY 35 HA3 0.03 0.10 0.69 -0.51 4.01 4.32 1v95A2 MET 36 H -0.14 0.23 0.14 -0.55 8.47 8.15 1v95A2 MET 36 HA -0.26 0.17 0.91 -0.75 4.52 4.58 1v95A2 MET 36 HB2 -0.25 0.23 -0.05 -0.04 2.15 2.04 1v95A2 MET 36 HB3 -0.30 -0.04 -0.18 -0.04 2.03 1.47 1v95A2 MET 36 HG2 -1.76 0.01 -0.12 -0.04 2.63 0.72 1v95A2 MET 36 HG3 -1.01 0.03 -0.37 -0.04 2.56 1.16 1v95A2 MET 36 HE3 -0.05 -0.02 -0.12 -0.04 2.10 1.87 1v95A2 VAL 37 H -0.09 0.14 0.13 -0.55 8.24 7.86 1v95A2 VAL 37 HA -0.04 0.10 0.47 -0.75 4.13 3.90 1v95A2 VAL 37 HB -0.05 -0.29 0.20 -0.04 2.12 1.94 1v95A2 VAL 37 HG13 -0.02 0.05 -0.08 -0.04 0.97 0.87 1v95A2 VAL 37 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 1v95A2 VAL 38 H -0.04 0.24 0.25 -0.55 8.24 8.15 1v95A2 VAL 38 HA -0.04 0.30 0.92 -0.75 4.13 4.55 1v95A2 VAL 38 HB -0.04 -0.02 0.01 -0.04 2.12 2.03 1v95A2 VAL 38 HG13 -0.04 -0.05 0.08 -0.04 0.97 0.93 1v95A2 VAL 38 HG23 -0.06 -0.04 -0.48 -0.04 0.95 0.33 1v95A2 ASP 39 H -0.03 0.32 0.32 -0.55 8.40 8.46 1v95A2 ASP 39 HA -0.01 0.23 0.85 -0.75 4.63 4.95 1v95A2 ASP 39 HB2 -0.01 0.09 -0.17 -0.04 2.71 2.59 1v95A2 ASP 39 HB3 -0.01 -0.04 -0.07 -0.04 2.70 2.53 1v95A2 LEU 40 H 0.01 0.25 0.14 -0.55 8.37 8.23 1v95A2 LEU 40 HA -0.11 0.18 1.00 -0.75 4.35 4.67 1v95A2 LEU 40 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 1v95A2 LEU 40 HB3 -0.16 -0.01 -0.10 -0.04 1.64 1.34 1v95A2 LEU 40 HG -0.22 -0.02 -0.14 -0.04 1.64 1.22 1v95A2 LEU 40 HD13 -0.04 0.09 -0.37 -0.04 0.93 0.56 1v95A2 LEU 40 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.57 1v95A2 ILE 41 H -0.16 0.53 0.20 -0.55 8.25 8.27 1v95A2 ILE 41 HA 0.02 0.18 0.97 -0.75 4.18 4.59 1v95A2 ILE 41 HB -0.04 0.15 0.18 -0.04 1.89 2.13 1v95A2 ILE 41 HG12 0.01 0.04 -0.08 -0.04 1.49 1.43 1v95A2 ILE 41 HG13 -0.01 -0.06 -0.35 -0.04 1.21 0.75 1v95A2 ILE 41 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1v95A2 ILE 41 HD13 0.00 -0.00 -0.14 -0.04 0.88 0.70 1v95A2 PHE 42 H 0.22 0.22 0.07 -0.55 8.34 8.30 1v95A2 PHE 42 HA 0.02 0.35 0.77 -0.75 4.62 5.01 1v95A2 PHE 42 HB2 0.01 0.03 0.12 -0.04 3.15 3.28 1v95A2 PHE 42 HB3 0.01 -0.04 -0.07 -0.04 3.06 2.93 1v95A2 PHE 42 HD2 0.02 0.05 -0.11 -0.04 7.28 7.19 1v95A2 PHE 42 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.19 1v95A2 PHE 42 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1v95A2 LEU 43 H 0.10 0.46 0.13 -0.55 8.37 8.52 1v95A2 LEU 43 HA 0.07 0.18 0.88 -0.75 4.35 4.73 1v95A2 LEU 43 HB2 0.04 -0.07 0.23 -0.04 1.64 1.79 1v95A2 LEU 43 HB3 0.04 0.04 0.05 -0.04 1.64 1.72 1v95A2 LEU 43 HG 0.02 0.09 -0.49 -0.04 1.64 1.22 1v95A2 LEU 43 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 1v95A2 LEU 43 HD23 0.03 0.01 -0.28 -0.04 0.89 0.61 1v95A2 ASN 44 H 0.09 0.26 -0.25 -0.55 8.53 8.09 1v95A2 ASN 44 HA 0.06 0.17 0.79 -0.75 4.76 5.02 1v95A2 ASN 44 HB2 0.03 0.03 0.05 -0.04 2.88 2.95 1v95A2 ASN 44 HB3 0.07 -0.05 0.00 -0.04 2.79 2.78 1v95A2 ASN 44 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 1v95A2 ASN 44 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1v95A2 THR 45 H 0.03 0.26 0.08 -0.55 8.28 8.11 1v95A2 THR 45 HA 0.02 0.01 0.28 -0.75 4.39 3.94 1v95A2 THR 45 HB 0.01 0.18 -0.17 -0.04 4.32 4.31 1v95A2 THR 45 HG23 0.01 0.00 0.09 -0.04 1.22 1.28 1v95A2 GLU 46 H 0.03 0.02 -0.24 -0.55 8.60 7.86 1v95A2 GLU 46 HA 0.02 0.27 0.92 -0.75 4.29 4.75 1v95A2 GLU 46 HB2 0.04 -0.06 -0.25 -0.04 2.09 1.77 1v95A2 GLU 46 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 1v95A2 GLU 46 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1v95A2 GLU 46 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.30 1v95A2 VAL 47 H 0.03 0.11 0.11 -0.55 8.24 7.94 1v95A2 VAL 47 HA 0.02 0.23 0.76 -0.75 4.13 4.38 1v95A2 VAL 47 HB 0.02 -0.11 0.15 -0.04 2.12 2.13 1v95A2 VAL 47 HG13 0.02 0.02 -0.29 -0.04 0.97 0.67 1v95A2 VAL 47 HG23 0.02 0.00 -0.15 -0.04 0.95 0.79 1v95A2 SER 48 H 0.01 0.14 0.14 -0.55 8.46 8.20 1v95A2 SER 48 HA 0.02 0.25 0.82 -0.75 4.49 4.82 1v95A2 SER 48 HB2 0.01 -0.10 0.05 -0.04 3.95 3.87 1v95A2 SER 48 HB3 0.01 -0.06 0.17 -0.04 3.93 4.01 1v95A2 LEU 49 H 0.01 0.17 0.16 -0.55 8.37 8.17 1v95A2 LEU 49 HA 0.01 0.15 0.38 -0.75 4.35 4.14 1v95A2 LEU 49 HB2 0.02 0.01 0.19 -0.04 1.64 1.82 1v95A2 LEU 49 HB3 0.01 0.01 0.13 -0.04 1.64 1.74 1v95A2 LEU 49 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 1v95A2 LEU 49 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1v95A2 LEU 49 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 1v95A2 SER 50 H 0.01 0.13 0.01 -0.55 8.46 8.06 1v95A2 SER 50 HA 0.01 0.10 0.34 -0.75 4.49 4.19 1v95A2 SER 50 HB2 0.01 0.11 -0.00 -0.04 3.95 4.03 1v95A2 SER 50 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 1v95A2 GLN 51 H 0.01 -0.02 -0.44 -0.55 8.47 7.48 1v95A2 GLN 51 HA 0.01 0.06 0.29 -0.75 4.36 3.97 1v95A2 GLN 51 HB2 0.01 -0.07 0.10 -0.04 2.15 2.16 1v95A2 GLN 51 HB3 0.01 0.11 -0.04 -0.04 2.02 2.06 1v95A2 GLN 51 HG2 0.01 0.03 0.09 -0.04 2.40 2.48 1v95A2 GLN 51 HG3 0.01 0.11 0.08 -0.04 2.39 2.56 1v95A2 GLN 51 HE21 0.01 -0.01 0.08 -0.04 6.97 7.01 1v95A2 GLN 51 HE22 0.01 0.03 0.03 -0.04 7.69 7.71 1v95A2 ALA 52 H 0.01 0.60 -0.49 -0.55 8.40 7.97 1v95A2 ALA 52 HA 0.01 0.12 0.66 -0.75 4.34 4.38 1v95A2 ALA 52 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1v95A2 LEU 53 H 0.01 0.35 0.13 -0.55 8.37 8.32 1v95A2 LEU 53 HA 0.02 0.05 0.36 -0.75 4.35 4.02 1v95A2 LEU 53 HB2 0.01 -0.04 0.13 -0.04 1.64 1.70 1v95A2 LEU 53 HB3 0.02 0.05 0.03 -0.04 1.64 1.69 1v95A2 LEU 53 HG 0.01 -0.03 -0.25 -0.04 1.64 1.33 1v95A2 LEU 53 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1v95A2 LEU 53 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1v95A2 GLU 54 H 0.01 0.75 -0.31 -0.55 8.60 8.51 1v95A2 GLU 54 HA 0.02 0.04 0.41 -0.75 4.29 4.00 1v95A2 GLU 54 HB2 0.01 -0.07 -0.02 -0.04 2.09 1.97 1v95A2 GLU 54 HB3 0.01 0.11 0.03 -0.04 1.99 2.10 1v95A2 GLU 54 HG2 0.01 0.08 -0.25 -0.04 2.34 2.14 1v95A2 GLU 54 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.16 1v95A2 ASP 55 H 0.01 0.32 -0.12 -0.55 8.40 8.06 1v95A2 ASP 55 HA 0.01 0.05 0.33 -0.75 4.63 4.26 1v95A2 ASP 55 HB2 0.01 0.11 0.19 -0.04 2.71 2.97 1v95A2 ASP 55 HB3 0.01 0.03 0.04 -0.04 2.70 2.73 1v95A2 VAL 56 H 0.01 0.44 -0.52 -0.55 8.24 7.63 1v95A2 VAL 56 HA 0.01 -0.03 0.34 -0.75 4.13 3.69 1v95A2 VAL 56 HB 0.02 0.14 0.17 -0.04 2.12 2.41 1v95A2 VAL 56 HG13 0.03 0.02 -0.21 -0.04 0.97 0.76 1v95A2 VAL 56 HG23 0.01 -0.08 -0.21 -0.04 0.95 0.62 1v95A2 SER 57 H 0.02 0.48 -0.02 -0.55 8.46 8.40 1v95A2 SER 57 HA 0.04 0.22 0.29 -0.75 4.49 4.28 1v95A2 SER 57 HB2 0.04 0.02 0.08 -0.04 3.95 4.06 1v95A2 SER 57 HB3 0.03 0.08 0.20 -0.04 3.93 4.20 1v95A2 ARG 58 H 0.02 0.49 -0.02 -0.55 8.46 8.40 1v95A2 ARG 58 HA 0.02 -0.01 0.29 -0.75 4.34 3.89 1v95A2 ARG 58 HB2 0.01 -0.07 0.04 -0.04 1.90 1.84 1v95A2 ARG 58 HB3 0.02 0.10 0.09 -0.04 1.80 1.96 1v95A2 ARG 58 HG2 0.01 0.08 -0.00 -0.04 1.67 1.72 1v95A2 ARG 58 HG3 0.01 -0.01 -0.45 -0.04 1.67 1.18 1v95A2 ARG 58 HD2 0.01 -0.05 -0.18 -0.04 3.22 2.96 1v95A2 ARG 58 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.13 1v95A2 GLY 59 H 0.01 0.38 -0.72 -0.55 8.43 7.56 1v95A2 GLY 59 HA2 0.01 -0.07 0.38 -0.51 4.01 3.82 1v95A2 GLY 59 HA3 0.01 0.05 0.33 -0.51 4.01 3.88 1v95A2 GLY 60 H 0.02 0.63 -0.32 -0.55 8.43 8.21 1v95A2 GLY 60 HA2 0.02 0.01 0.27 -0.51 4.01 3.81 1v95A2 GLY 60 HA3 0.01 0.05 0.80 -0.51 4.01 4.36 1v95A2 SER 61 H -0.00 0.17 -0.11 -0.55 8.46 7.96 1v95A2 SER 61 HA -0.06 0.24 0.38 -0.75 4.49 4.29 1v95A2 SER 61 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 1v95A2 SER 61 HB3 0.00 0.00 -0.09 -0.04 3.93 3.81 1v95A2 PRO 62 HA 0.11 0.02 0.64 -0.51 4.44 4.71 1v95A2 PRO 62 HB2 -0.62 -0.07 0.10 -0.04 2.28 1.65 1v95A2 PRO 62 HB3 -0.13 0.01 0.18 -0.04 2.02 2.04 1v95A2 PRO 62 HG2 -0.94 0.14 0.29 -0.04 2.03 1.48 1v95A2 PRO 62 HG3 -0.67 -0.02 0.14 -0.04 2.03 1.43 1v95A2 PRO 62 HD2 -0.23 0.35 0.34 -0.04 3.68 4.10 1v95A2 PRO 62 HD3 -0.17 0.08 0.10 -0.04 3.65 3.62 1v95A2 PHE 63 H -0.15 0.50 0.22 -0.55 8.34 8.36 1v95A2 PHE 63 HA 0.00 0.19 0.94 -0.75 4.62 5.00 1v95A2 PHE 63 HB2 -0.04 0.07 0.18 -0.04 3.15 3.32 1v95A2 PHE 63 HB3 -0.02 -0.10 -0.03 -0.04 3.06 2.87 1v95A2 PHE 63 HD2 -0.01 0.07 -0.29 -0.04 7.28 7.01 1v95A2 PHE 63 HE2 0.10 0.02 -0.01 -0.04 7.38 7.45 1v95A2 PHE 63 HZ 0.30 -0.04 -0.15 -0.04 7.32 7.40 1v95A2 ALA 64 H 0.11 0.22 0.12 -0.55 8.40 8.30 1v95A2 ALA 64 HA 0.04 0.30 0.94 -0.75 4.34 4.86 1v95A2 ALA 64 HB3 0.04 0.01 -0.04 -0.04 1.41 1.37 1v95A2 ILE 65 H 0.00 0.50 0.17 -0.55 8.25 8.37 1v95A2 ILE 65 HA -0.02 0.28 0.84 -0.75 4.18 4.52 1v95A2 ILE 65 HB -0.03 0.02 -0.04 -0.04 1.89 1.81 1v95A2 ILE 65 HG12 -0.05 -0.04 -0.17 -0.04 1.49 1.18 1v95A2 ILE 65 HG13 -0.02 -0.01 -0.29 -0.04 1.21 0.85 1v95A2 ILE 65 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.59 1v95A2 ILE 65 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.61 1v95A2 VAL 66 H -0.06 0.14 0.34 -0.55 8.24 8.11 1v95A2 VAL 66 HA 0.01 0.24 1.08 -0.75 4.13 4.70 1v95A2 VAL 66 HB 0.00 0.21 0.23 -0.04 2.12 2.52 1v95A2 VAL 66 HG13 0.06 -0.08 -0.01 -0.04 0.97 0.90 1v95A2 VAL 66 HG23 0.05 0.01 0.03 -0.04 0.95 0.99 1v95A2 ILE 67 H 0.03 0.92 0.49 -0.55 8.25 9.14 1v95A2 ILE 67 HA 0.10 0.14 1.04 -0.75 4.18 4.70 1v95A2 ILE 67 HB 0.01 -0.03 0.14 -0.04 1.89 1.98 1v95A2 ILE 67 HG12 0.01 -0.04 -0.58 -0.04 1.49 0.84 1v95A2 ILE 67 HG13 0.01 -0.01 -0.22 -0.04 1.21 0.95 1v95A2 ILE 67 HG23 0.17 -0.03 0.02 -0.04 0.93 1.05 1v95A2 ILE 67 HD13 0.15 0.00 -0.15 -0.04 0.88 0.84 1v95A2 THR 68 H 0.15 0.20 0.14 -0.55 8.28 8.22 1v95A2 THR 68 HA 0.02 0.14 0.87 -0.75 4.39 4.67 1v95A2 THR 68 HB -0.03 -0.10 0.23 -0.04 4.32 4.38 1v95A2 THR 68 HG23 0.13 0.11 -0.27 -0.04 1.22 1.14 1v95A2 GLN 69 H -0.04 0.17 0.20 -0.55 8.47 8.25 1v95A2 GLN 69 HA -0.07 0.17 0.65 -0.75 4.36 4.35 1v95A2 GLN 69 HB2 -0.04 0.01 0.23 -0.04 2.15 2.31 1v95A2 GLN 69 HB3 -0.05 0.09 0.09 -0.04 2.02 2.10 1v95A2 GLN 69 HG2 -0.04 -0.01 0.06 -0.04 2.40 2.37 1v95A2 GLN 69 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.37 1v95A2 GLN 69 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 1v95A2 GLN 69 HE22 -0.02 0.08 0.00 -0.04 7.69 7.71 1v95A2 GLN 70 H -0.08 0.14 0.15 -0.55 8.47 8.14 1v95A2 GLN 70 HA -0.09 0.13 0.43 -0.75 4.36 4.07 1v95A2 GLN 70 HB2 -0.06 0.03 0.17 -0.04 2.15 2.25 1v95A2 GLN 70 HB3 -0.08 0.02 0.07 -0.04 2.02 1.98 1v95A2 GLN 70 HG2 0.20 0.07 -0.02 -0.04 2.40 2.61 1v95A2 GLN 70 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1v95A2 GLN 70 HE21 -0.16 -0.05 0.05 -0.04 6.97 6.77 1v95A2 GLN 70 HE22 -0.06 0.06 0.02 -0.04 7.69 7.67 1v95A2 HIS 71 H -0.10 0.01 -0.25 -0.55 8.41 7.52 1v95A2 HIS 71 HA 0.07 0.08 0.33 -0.75 4.63 4.35 1v95A2 HIS 71 HB2 -0.04 -0.36 0.03 -0.04 3.26 2.85 1v95A2 HIS 71 HB3 0.02 0.22 0.13 -0.04 3.20 3.53 1v95A2 HIS 71 HD2 0.05 -0.03 -0.05 -0.04 6.97 6.89 1v95A2 HIS 71 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1v95A2 GLN 72 H -0.14 0.34 -0.92 -0.55 8.47 7.21 1v95A2 GLN 72 HA -0.75 0.05 0.51 -0.75 4.36 3.41 1v95A2 GLN 72 HB2 -0.38 0.01 0.19 -0.04 2.15 1.93 1v95A2 GLN 72 HB3 -0.19 0.07 0.20 -0.04 2.02 2.05 1v95A2 GLN 72 HG2 -0.27 0.03 0.02 -0.04 2.40 2.14 1v95A2 GLN 72 HG3 -0.41 -0.12 0.03 -0.04 2.39 1.84 1v95A2 GLN 72 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 1v95A2 GLN 72 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1v95A2 ILE 73 H -0.14 0.20 0.17 -0.55 8.25 7.93 1v95A2 ILE 73 HA -0.09 0.06 0.42 -0.75 4.18 3.81 1v95A2 ILE 73 HB -0.29 -0.01 0.19 -0.04 1.89 1.75 1v95A2 ILE 73 HG12 -0.10 0.03 0.05 -0.04 1.49 1.43 1v95A2 ILE 73 HG13 -0.11 -0.04 0.07 -0.04 1.21 1.09 1v95A2 ILE 73 HG23 -0.24 0.00 -0.00 -0.04 0.93 0.65 1v95A2 ILE 73 HD13 -0.11 -0.02 -0.00 -0.04 0.88 0.71 1v95A2 HIS 74 H -0.03 0.51 -0.23 -0.55 8.41 8.11 1v95A2 HIS 74 HA 0.03 0.14 0.58 -0.75 4.63 4.62 1v95A2 HIS 74 HB2 0.07 -0.07 -0.05 -0.04 3.26 3.17 1v95A2 HIS 74 HB3 0.06 0.00 -0.00 -0.04 3.20 3.21 1v95A2 HIS 74 HD2 0.01 0.06 -0.03 -0.04 6.97 6.97 1v95A2 HIS 74 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 1v95A2 ARG 75 H 0.08 0.07 -0.59 -0.55 8.46 7.47 1v95A2 ARG 75 HA 0.36 -0.01 0.44 -0.75 4.34 4.38 1v95A2 ARG 75 HB2 0.12 0.11 -0.41 -0.04 1.90 1.68 1v95A2 ARG 75 HB3 0.13 -0.16 0.30 -0.04 1.80 2.03 1v95A2 ARG 75 HG2 0.19 -0.12 0.08 -0.04 1.67 1.78 1v95A2 ARG 75 HG3 0.30 0.13 0.13 -0.04 1.67 2.19 1v95A2 ARG 75 HD2 0.09 -0.03 0.01 -0.04 3.22 3.24 1v95A2 ARG 75 HD3 0.07 0.10 -0.11 -0.04 3.22 3.24 1v95A2 SER 76 H 0.21 0.23 -0.09 -0.55 8.46 8.26 1v95A2 SER 76 HA 0.06 0.20 1.09 -0.75 4.49 5.09 1v95A2 SER 76 HB2 0.04 0.06 -0.27 -0.04 3.95 3.74 1v95A2 SER 76 HB3 0.11 0.09 -0.26 -0.04 3.93 3.84 1v95A2 CYS 77 H -0.07 0.46 0.29 -0.55 8.50 8.63 1v95A2 CYS 77 HA -0.67 0.22 1.06 -0.75 4.58 4.44 1v95A2 CYS 77 HB2 -0.12 -0.13 0.13 -0.04 2.97 2.81 1v95A2 CYS 77 HB3 -0.05 0.03 -0.01 -0.04 2.97 2.90 1v95A2 THR 78 H -0.21 0.16 0.34 -0.55 8.28 8.01 1v95A2 THR 78 HA -0.04 0.29 1.09 -0.75 4.39 4.97 1v95A2 THR 78 HB 0.00 -0.08 0.20 -0.04 4.32 4.41 1v95A2 THR 78 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 1v95A2 VAL 79 H -0.00 0.28 0.20 -0.55 8.24 8.17 1v95A2 VAL 79 HA -0.03 0.20 0.78 -0.75 4.13 4.33 1v95A2 VAL 79 HB -0.03 -0.02 0.16 -0.04 2.12 2.19 1v95A2 VAL 79 HG13 -0.16 0.01 -0.11 -0.04 0.97 0.67 1v95A2 VAL 79 HG23 -0.10 0.00 -0.11 -0.04 0.95 0.70 1v95A2 ASN 80 H 0.01 0.49 0.29 -0.55 8.53 8.78 1v95A2 ASN 80 HA 0.00 0.21 1.14 -0.75 4.76 5.35 1v95A2 ASN 80 HB2 0.02 0.04 0.16 -0.04 2.88 3.07 1v95A2 ASN 80 HB3 0.02 0.09 0.01 -0.04 2.79 2.86 1v95A2 ASN 80 HD21 0.01 0.06 -0.12 -0.04 7.03 6.94 1v95A2 ASN 80 HD22 0.01 -0.09 -0.14 -0.04 7.74 7.49 1v95A2 ILE 81 H -0.01 0.28 0.19 -0.55 8.25 8.16 1v95A2 ILE 81 HA 0.21 0.18 0.74 -0.75 4.18 4.56 1v95A2 ILE 81 HB -0.07 -0.04 0.22 -0.04 1.89 1.95 1v95A2 ILE 81 HG12 -0.02 0.01 0.02 -0.04 1.49 1.47 1v95A2 ILE 81 HG13 -0.21 -0.14 -0.01 -0.04 1.21 0.81 1v95A2 ILE 81 HG23 -0.20 -0.08 -0.04 -0.04 0.93 0.56 1v95A2 ILE 81 HD13 -0.22 0.01 0.03 -0.04 0.88 0.66 1v95A2 MET 82 H 0.18 0.62 0.51 -0.55 8.47 9.23 1v95A2 MET 82 HA 0.05 0.11 0.94 -0.75 4.52 4.87 1v95A2 MET 82 HB2 0.12 0.09 0.20 -0.04 2.15 2.51 1v95A2 MET 82 HB3 0.08 -0.12 0.07 -0.04 2.03 2.01 1v95A2 MET 82 HG2 0.10 0.09 -0.19 -0.04 2.63 2.58 1v95A2 MET 82 HG3 0.06 0.11 -0.14 -0.04 2.56 2.55 1v95A2 MET 82 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 1v95A2 PHE 83 H 0.19 0.01 0.24 -0.55 8.34 8.23 1v95A2 PHE 83 HA 0.06 0.19 0.90 -0.75 4.62 5.02 1v95A2 PHE 83 HB2 0.09 0.01 0.10 -0.04 3.15 3.32 1v95A2 PHE 83 HB3 0.05 0.03 0.12 -0.04 3.06 3.23 1v95A2 PHE 83 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.19 1v95A2 PHE 83 HE2 0.19 -0.03 -0.06 -0.04 7.38 7.45 1v95A2 PHE 83 HZ 0.31 -0.05 -0.03 -0.04 7.32 7.51 1v95A2 GLY 84 H 0.26 0.09 0.13 -0.55 8.43 8.36 1v95A2 GLY 84 HA2 0.12 -0.01 0.30 -0.51 4.01 3.91 1v95A2 GLY 84 HA3 -0.11 0.04 0.48 -0.51 4.01 3.91 1v95A2 THR 85 H -0.04 0.03 0.12 -0.55 8.28 7.84 1v95A2 THR 85 HA -0.02 0.09 0.40 -0.75 4.39 4.11 1v95A2 THR 85 HB -0.03 -0.04 0.09 -0.04 4.32 4.29 1v95A2 THR 85 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.97 1v95A2 PRO 86 HA -0.05 0.17 0.46 -0.51 4.44 4.51 1v95A2 PRO 86 HB2 -0.04 -0.05 0.04 -0.04 2.28 2.19 1v95A2 PRO 86 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 1v95A2 PRO 86 HG2 -0.02 -0.02 0.12 -0.04 2.03 2.06 1v95A2 PRO 86 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1v95A2 PRO 86 HD2 -0.02 0.03 0.17 -0.04 3.68 3.81 1v95A2 PRO 86 HD3 -0.01 0.16 0.19 -0.04 3.65 3.94 1v95A2 GLN 87 H -0.08 0.30 0.15 -0.55 8.47 8.30 1v95A2 GLN 87 HA -0.16 0.16 0.97 -0.75 4.36 4.57 1v95A2 GLN 87 HB2 -0.07 0.10 0.05 -0.04 2.15 2.18 1v95A2 GLN 87 HB3 -0.15 -0.05 -0.01 -0.04 2.02 1.76 1v95A2 GLN 87 HG2 -0.09 0.11 -0.24 -0.04 2.40 2.14 1v95A2 GLN 87 HG3 -0.03 -0.02 -0.10 -0.04 2.39 2.20 1v95A2 GLN 87 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 1v95A2 GLN 87 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 1v95A2 GLU 88 H -0.19 0.21 0.05 -0.55 8.60 8.12 1v95A2 GLU 88 HA -0.09 0.26 1.04 -0.75 4.29 4.75 1v95A2 GLU 88 HB2 -0.06 0.03 -0.02 -0.04 2.09 2.00 1v95A2 GLU 88 HB3 -0.08 -0.01 0.14 -0.04 1.99 1.99 1v95A2 GLU 88 HG2 -0.03 -0.04 -0.39 -0.04 2.34 1.84 1v95A2 GLU 88 HG3 -0.02 0.03 -0.09 -0.04 2.34 2.23 1v95A2 HIS 89 H 0.01 0.61 0.22 -0.55 8.41 8.71 1v95A2 HIS 89 HA -0.03 0.14 0.84 -0.75 4.63 4.83 1v95A2 HIS 89 HB2 -0.06 -0.06 0.21 -0.04 3.26 3.31 1v95A2 HIS 89 HB3 -0.05 0.03 -0.03 -0.04 3.20 3.11 1v95A2 HIS 89 HD2 -0.10 0.10 -0.05 -0.04 6.97 6.88 1v95A2 HIS 89 HE1 -0.05 0.00 -0.05 -0.04 7.75 7.61 1v95A2 ARG 90 H 0.02 0.24 0.14 -0.55 8.46 8.30 1v95A2 ARG 90 HA 0.04 0.05 0.71 -0.75 4.34 4.39 1v95A2 ARG 90 HB2 0.01 0.05 0.13 -0.04 1.90 2.04 1v95A2 ARG 90 HB3 0.02 -0.01 -0.05 -0.04 1.80 1.73 1v95A2 ARG 90 HG2 0.03 -0.05 -0.03 -0.04 1.67 1.58 1v95A2 ARG 90 HG3 0.01 0.00 -0.20 -0.04 1.67 1.44 1v95A2 ARG 90 HD2 -0.01 0.06 -0.03 -0.04 3.22 3.19 1v95A2 ARG 90 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1v95A2 ASN 91 H 0.10 0.04 0.04 -0.55 8.53 8.17 1v95A2 ASN 91 HA 0.09 -0.05 0.27 -0.75 4.76 4.32 1v95A2 ASN 91 HB2 0.01 0.21 0.12 -0.04 2.88 3.18 1v95A2 ASN 91 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.75 1v95A2 ASN 91 HD21 -0.03 0.07 -0.08 -0.04 7.03 6.95 1v95A2 ASN 91 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.57 1v95A2 MET 92 H -0.02 0.43 0.18 -0.55 8.47 8.51 1v95A2 MET 92 HA -0.01 0.28 0.98 -0.75 4.52 5.01 1v95A2 MET 92 HB2 -0.04 0.11 0.06 -0.04 2.15 2.23 1v95A2 MET 92 HB3 -0.06 -0.05 -0.09 -0.04 2.03 1.78 1v95A2 MET 92 HG2 -0.05 0.06 -0.01 -0.04 2.63 2.59 1v95A2 MET 92 HG3 0.02 0.01 -0.43 -0.04 2.56 2.13 1v95A2 MET 92 HE3 -0.20 -0.00 -0.15 -0.04 2.10 1.71 1v95A2 PRO 93 HA 0.01 0.22 0.62 -0.51 4.44 4.78 1v95A2 PRO 93 HB2 -0.01 -0.11 0.02 -0.04 2.28 2.15 1v95A2 PRO 93 HB3 0.01 0.15 0.10 -0.04 2.02 2.24 1v95A2 PRO 93 HG2 -0.02 -0.09 0.13 -0.04 2.03 2.01 1v95A2 PRO 93 HG3 -0.01 0.14 0.09 -0.04 2.03 2.21 1v95A2 PRO 93 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 1v95A2 PRO 93 HD3 -0.01 0.30 0.22 -0.04 3.65 4.12 1v95A2 GLN 94 H 0.00 0.37 0.26 -0.55 8.47 8.56 1v95A2 GLN 94 HA -0.05 0.05 0.34 -0.75 4.36 3.95 1v95A2 GLN 94 HB2 -0.02 0.07 0.24 -0.04 2.15 2.41 1v95A2 GLN 94 HB3 -0.04 0.03 0.05 -0.04 2.02 2.01 1v95A2 GLN 94 HG2 -0.09 0.01 0.00 -0.04 2.40 2.28 1v95A2 GLN 94 HG3 -0.08 -0.04 0.06 -0.04 2.39 2.29 1v95A2 GLN 94 HE21 -0.30 -0.10 -0.00 -0.04 6.97 6.53 1v95A2 GLN 94 HE22 -0.38 0.00 -0.00 -0.04 7.69 7.27 1v95A2 ALA 95 H -0.02 0.13 -0.08 -0.55 8.40 7.88 1v95A2 ALA 95 HA -0.03 0.10 0.31 -0.75 4.34 3.97 1v95A2 ALA 95 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1v95A2 ASP 96 H -0.03 0.07 -0.16 -0.55 8.40 7.73 1v95A2 ASP 96 HA -0.05 0.03 0.35 -0.75 4.63 4.21 1v95A2 ASP 96 HB2 -0.05 0.10 0.18 -0.04 2.71 2.91 1v95A2 ASP 96 HB3 -0.08 0.01 -0.00 -0.04 2.70 2.58 1v95A2 ALA 97 H -0.06 0.92 -0.12 -0.55 8.40 8.59 1v95A2 ALA 97 HA -0.12 -0.06 0.33 -0.75 4.34 3.73 1v95A2 ALA 97 HB3 -0.07 0.01 -0.05 -0.04 1.41 1.25 1v95A2 MET 98 H -0.05 0.90 -0.08 -0.55 8.47 8.69 1v95A2 MET 98 HA -0.04 -0.01 0.40 -0.75 4.52 4.11 1v95A2 MET 98 HB2 -0.03 0.15 0.12 -0.04 2.15 2.35 1v95A2 MET 98 HB3 -0.03 -0.02 0.01 -0.04 2.03 1.95 1v95A2 MET 98 HG2 -0.05 0.13 -0.13 -0.04 2.63 2.54 1v95A2 MET 98 HG3 -0.04 -0.07 -0.14 -0.04 2.56 2.27 1v95A2 MET 98 HE3 -0.06 0.05 -0.12 -0.04 2.10 1.92 1v95A2 VAL 99 H -0.05 0.53 -0.19 -0.55 8.24 7.98 1v95A2 VAL 99 HA -0.01 0.09 0.66 -0.75 4.13 4.12 1v95A2 VAL 99 HB -0.03 0.04 0.08 -0.04 2.12 2.17 1v95A2 VAL 99 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 1v95A2 VAL 99 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 1v95A2 LEU 100 H -0.10 1.02 0.23 -0.55 8.37 8.97 1v95A2 LEU 100 HA -0.10 0.02 0.42 -0.75 4.35 3.93 1v95A2 LEU 100 HB2 -0.24 -0.03 0.07 -0.04 1.64 1.40 1v95A2 LEU 100 HB3 -0.20 0.06 0.08 -0.04 1.64 1.54 1v95A2 LEU 100 HG -0.28 -0.03 -0.08 -0.04 1.64 1.21 1v95A2 LEU 100 HD13 -0.54 -0.00 -0.01 -0.04 0.93 0.34 1v95A2 LEU 100 HD23 -0.28 0.01 -0.09 -0.04 0.89 0.49 1v95A2 VAL 101 H -0.09 0.44 -0.43 -0.55 8.24 7.62 1v95A2 VAL 101 HA -0.17 0.06 0.63 -0.75 4.13 3.90 1v95A2 VAL 101 HB -0.10 0.18 0.08 -0.04 2.12 2.25 1v95A2 VAL 101 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1v95A2 VAL 101 HG23 0.10 -0.02 -0.05 -0.04 0.95 0.93 1v95A2 ALA 102 H 0.02 0.49 -0.15 -0.55 8.40 8.20 1v95A2 ALA 102 HA 0.19 0.03 0.40 -0.75 4.34 4.20 1v95A2 ALA 102 HB3 0.05 -0.01 0.21 -0.04 1.41 1.62 1v95A2 ARG 103 H 0.04 0.48 -0.48 -0.55 8.46 7.94 1v95A2 ARG 103 HA 0.06 0.09 0.59 -0.75 4.34 4.33 1v95A2 ARG 103 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.99 1v95A2 ARG 103 HB3 0.02 -0.07 -0.02 -0.04 1.80 1.68 1v95A2 ARG 103 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 1v95A2 ARG 103 HG3 -0.01 -0.07 -0.12 -0.04 1.67 1.43 1v95A2 ARG 103 HD2 0.02 -0.01 0.00 -0.04 3.22 3.18 1v95A2 ARG 103 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1v95A2 ASN 104 H 0.04 0.50 -0.05 -0.55 8.53 8.48 1v95A2 ASN 104 HA 0.15 -0.03 0.39 -0.75 4.76 4.52 1v95A2 ASN 104 HB2 -0.07 0.19 0.33 -0.04 2.88 3.29 1v95A2 ASN 104 HB3 0.34 -0.04 0.00 -0.04 2.79 3.05 1v95A2 ASN 104 HD21 -0.06 0.27 0.29 -0.04 7.03 7.49 1v95A2 ASN 104 HD22 -0.07 -0.11 0.08 -0.04 7.74 7.61 1v95A2 TYR 105 H 0.40 0.71 -0.07 -0.55 8.29 8.78 1v95A2 TYR 105 HA 0.27 -0.04 0.29 -0.75 4.56 4.33 1v95A2 TYR 105 HB2 0.24 0.00 0.06 -0.04 3.06 3.31 1v95A2 TYR 105 HB3 0.13 0.04 0.04 -0.04 2.98 3.16 1v95A2 TYR 105 HD2 0.04 0.01 -0.04 -0.04 7.15 7.12 1v95A2 TYR 105 HE2 0.06 0.04 -0.07 -0.04 6.85 6.83 1v95A2 GLU 106 H 0.15 0.32 -0.53 -0.55 8.60 7.99 1v95A2 GLU 106 HA -0.25 -0.00 0.35 -0.75 4.29 3.64 1v95A2 GLU 106 HB2 0.04 0.27 0.23 -0.04 2.09 2.58 1v95A2 GLU 106 HB3 -0.01 -0.11 0.05 -0.04 1.99 1.88 1v95A2 GLU 106 HG2 0.02 -0.04 0.11 -0.04 2.34 2.39 1v95A2 GLU 106 HG3 0.06 0.21 0.22 -0.04 2.34 2.80 1v95A2 ARG 107 H 0.10 0.43 -0.01 -0.55 8.46 8.42 1v95A2 ARG 107 HA 0.04 -0.02 0.43 -0.75 4.34 4.02 1v95A2 ARG 107 HB2 0.14 0.10 0.23 -0.04 1.90 2.32 1v95A2 ARG 107 HB3 0.21 -0.01 0.09 -0.04 1.80 2.05 1v95A2 ARG 107 HG2 0.10 -0.02 0.01 -0.04 1.67 1.71 1v95A2 ARG 107 HG3 0.05 -0.04 0.08 -0.04 1.67 1.72 1v95A2 ARG 107 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 1v95A2 ARG 107 HD3 0.07 -0.00 0.02 -0.04 3.22 3.27 1v95A2 TYR 108 H 0.33 0.59 -0.00 -0.55 8.29 8.66 1v95A2 TYR 108 HA -0.09 -0.04 0.32 -0.75 4.56 4.00 1v95A2 TYR 108 HB2 0.06 -0.06 0.05 -0.04 3.06 3.07 1v95A2 TYR 108 HB3 0.11 0.17 0.07 -0.04 2.98 3.29 1v95A2 TYR 108 HD2 -0.79 0.05 -0.10 -0.04 7.15 6.28 1v95A2 TYR 108 HE2 -0.22 0.00 -0.01 -0.04 6.85 6.57 1v95A2 LYS 109 H -0.03 0.44 -0.83 -0.55 8.42 7.45 1v95A2 LYS 109 HA -0.29 0.03 0.74 -0.75 4.32 4.05 1v95A2 LYS 109 HB2 -0.35 0.27 0.17 -0.04 1.87 1.91 1v95A2 LYS 109 HB3 -0.20 -0.05 0.07 -0.04 1.79 1.57 1v95A2 LYS 109 HG2 -0.13 -0.12 0.05 -0.04 1.46 1.22 1v95A2 LYS 109 HG3 -0.06 0.01 -0.01 -0.04 1.46 1.36 1v95A2 LYS 109 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1v95A2 LYS 109 HD3 -1.24 0.05 -0.08 -0.04 1.68 0.36 1v95A2 LYS 109 HE2 -0.15 0.03 -0.01 -0.04 2.99 2.82 1v95A2 LYS 109 HE3 -0.24 0.03 0.00 -0.04 2.99 2.75 1v95A2 ASN 110 H -0.08 0.71 0.35 -0.55 8.53 8.97 1v95A2 ASN 110 HA -0.07 -0.04 0.39 -0.75 4.76 4.29 1v95A2 ASN 110 HB2 -0.03 0.09 0.18 -0.04 2.88 3.08 1v95A2 ASN 110 HB3 -0.03 -0.07 0.09 -0.04 2.79 2.73 1v95A2 ASN 110 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1v95A2 ASN 110 HD22 -0.00 -0.04 -0.09 -0.04 7.74 7.57 1v95A2 GLU 111 H -0.13 0.42 -0.47 -0.55 8.60 7.87 1v95A2 GLU 111 HA -0.08 0.10 0.68 -0.75 4.29 4.23 1v95A2 GLU 111 HB2 -0.15 0.09 -0.01 -0.04 2.09 1.98 1v95A2 GLU 111 HB3 -0.10 -0.02 0.02 -0.04 1.99 1.85 1v95A2 GLU 111 HG2 -0.03 -0.02 -0.13 -0.04 2.34 2.11 1v95A2 GLU 111 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.23 1v95A2 CYS 112 H -0.27 0.15 -0.25 -0.55 8.50 7.58 1v95A2 CYS 112 HA -0.25 0.09 0.48 -0.75 4.58 4.14 1v95A2 CYS 112 HB2 -0.70 0.30 0.29 -0.04 2.97 2.82 1v95A2 CYS 112 HB3 -0.28 -0.08 0.25 -0.04 2.97 2.82 1v95A2 ARG 113 H -0.14 1.01 0.12 -0.55 8.46 8.90 1v95A2 ARG 113 HA -0.07 -0.13 0.31 -0.75 4.34 3.69 1v95A2 ARG 113 HB2 -0.08 0.18 0.08 -0.04 1.90 2.03 1v95A2 ARG 113 HB3 -0.06 0.05 -0.07 -0.04 1.80 1.68 1v95A2 ARG 113 HG2 -0.05 -0.14 0.12 -0.04 1.67 1.56 1v95A2 ARG 113 HG3 -0.05 0.03 0.03 -0.04 1.67 1.64 1v95A2 ARG 113 HD2 -0.04 0.06 0.00 -0.04 3.22 3.20 1v95A2 ARG 113 HD3 -0.03 -0.01 0.08 -0.04 3.22 3.21 1v95A2 GLU 114 H -0.08 0.20 -0.74 -0.55 8.60 7.43 1v95A2 GLU 114 HA -0.04 -0.02 0.37 -0.75 4.29 3.84 1v95A2 GLU 114 HB2 -0.06 0.08 0.10 -0.04 2.09 2.17 1v95A2 GLU 114 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 1v95A2 GLU 114 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.29 1v95A2 GLU 114 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 1v95A2 LYS 115 H -0.09 0.39 -0.17 -0.55 8.42 8.00 1v95A2 LYS 115 HA -0.04 0.13 0.93 -0.75 4.32 4.59 1v95A2 LYS 115 HB2 -0.07 0.03 0.16 -0.04 1.87 1.95 1v95A2 LYS 115 HB3 -0.06 -0.03 0.23 -0.04 1.79 1.89 1v95A2 LYS 115 HG2 -0.04 0.06 0.04 -0.04 1.46 1.49 1v95A2 LYS 115 HG3 -0.04 -0.04 -0.09 -0.04 1.46 1.24 1v95A2 LYS 115 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 1v95A2 LYS 115 HD3 -0.04 -0.01 0.04 -0.04 1.68 1.64 1v95A2 LYS 115 HE2 -0.03 0.06 0.02 -0.04 2.99 3.00 1v95A2 LYS 115 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.91 1v95A2 GLU 116 H -0.05 0.21 -0.30 -0.55 8.60 7.92 1v95A2 GLU 116 HA -0.04 0.01 0.40 -0.75 4.29 3.90 1v95A2 GLU 116 HB2 -0.08 0.19 -0.03 -0.04 2.09 2.13 1v95A2 GLU 116 HB3 -0.08 -0.11 -0.47 -0.04 1.99 1.29 1v95A2 GLU 116 HG2 -0.03 0.11 -0.34 -0.04 2.34 2.04 1v95A2 GLU 116 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.21 1v95A2 ARG 117 H -0.05 0.28 0.12 -0.55 8.46 8.27 1v95A2 ARG 117 HA -0.03 -0.07 0.50 -0.75 4.34 3.99 1v95A2 ARG 117 HB2 -0.02 0.19 0.17 -0.04 1.90 2.20 1v95A2 ARG 117 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 1v95A2 ARG 117 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1v95A2 ARG 117 HG3 -0.03 0.03 -0.06 -0.04 1.67 1.57 1v95A2 ARG 117 HD2 -0.02 -0.02 -0.12 -0.04 3.22 3.02 1v95A2 ARG 117 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1v95A2 GLU 118 H -0.02 -0.00 0.12 -0.55 8.60 8.15 1v95A2 GLU 118 HA -0.01 0.10 0.26 -0.75 4.29 3.89 1v95A2 GLU 118 HB2 -0.01 0.01 0.16 -0.04 2.09 2.21 1v95A2 GLU 118 HB3 -0.00 -0.18 0.09 -0.04 1.99 1.86 1v95A2 GLU 118 HG2 0.01 -0.04 0.11 -0.04 2.34 2.38 1v95A2 GLU 118 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 1v95A2 GLU 119 H 0.00 0.08 0.11 -0.55 8.60 8.25 1v95A2 GLU 119 HA -0.00 0.32 0.91 -0.75 4.29 4.76 1v95A2 GLU 119 HB2 0.00 0.07 -0.04 -0.04 2.09 2.09 1v95A2 GLU 119 HB3 0.00 -0.05 0.06 -0.04 1.99 1.97 1v95A2 GLU 119 HG2 -0.00 0.02 0.11 -0.04 2.34 2.43 1v95A2 GLU 119 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40 1v95A2 ILE 120 H 0.00 0.02 -0.11 -0.55 8.25 7.61 1v95A2 ILE 120 HA 0.01 0.00 0.38 -0.75 4.18 3.81 1v95A2 ILE 120 HB -0.00 0.01 0.08 -0.04 1.89 1.94 1v95A2 ILE 120 HG12 0.01 0.06 0.06 -0.04 1.49 1.57 1v95A2 ILE 120 HG13 0.01 -0.12 0.09 -0.04 1.21 1.15 1v95A2 ILE 120 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1v95A2 ILE 120 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 1v95A2 ALA 121 H 0.00 0.12 0.10 -0.55 8.40 8.08 1v95A2 ALA 121 HA 0.00 0.13 0.71 -0.75 4.34 4.43 1v95A2 ALA 121 HB3 0.00 0.05 0.11 -0.04 1.41 1.54 1v95A2 ARG 122 H 0.00 0.16 -0.18 -0.55 8.46 7.89 1v95A2 ARG 122 HA 0.00 0.05 0.47 -0.75 4.34 4.11 1v95A2 ARG 122 HB2 0.00 0.18 -0.09 -0.04 1.90 1.95 1v95A2 ARG 122 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 1v95A2 ARG 122 HG2 0.00 -0.01 -0.13 -0.04 1.67 1.49 1v95A2 ARG 122 HG3 0.00 0.07 -0.13 -0.04 1.67 1.57 1v95A2 ARG 122 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 1v95A2 ARG 122 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 1v95A2 GLN 123 H 0.00 0.12 0.08 -0.55 8.47 8.12 1v95A2 GLN 123 HA 0.00 0.02 0.40 -0.75 4.36 4.02 1v95A2 GLN 123 HB2 0.00 -0.02 0.15 -0.04 2.15 2.25 1v95A2 GLN 123 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1v95A2 GLN 123 HG2 0.00 0.01 -0.00 -0.04 2.40 2.37 1v95A2 GLN 123 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 1v95A2 GLN 123 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1v95A2 GLN 123 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 1v95A2 ALA 124 H 0.00 0.19 0.21 -0.55 8.40 8.26 1v95A2 ALA 124 HA 0.00 0.00 0.43 -0.75 4.34 4.02 1v95A2 ALA 124 HB3 0.01 0.02 -0.18 -0.04 1.41 1.21 1v95A2 SER 125 H 0.00 0.27 0.12 -0.55 8.46 8.31 1v95A2 SER 125 HA 0.01 0.06 0.45 -0.75 4.49 4.25 1v95A2 SER 125 HB2 0.00 0.05 -0.33 -0.04 3.95 3.64 1v95A2 SER 125 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 1v95A2 GLY 126 H 0.01 0.13 0.02 -0.55 8.43 8.03 1v95A2 GLY 126 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 1v95A2 GLY 126 HA3 0.00 0.06 0.55 -0.51 4.01 4.11 1v95A2 PRO 127 HA 0.01 0.14 0.57 -0.51 4.44 4.65 1v95A2 PRO 127 HB2 0.01 0.07 0.08 -0.04 2.28 2.40 1v95A2 PRO 127 HB3 0.01 0.05 0.15 -0.04 2.02 2.18 1v95A2 PRO 127 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 1v95A2 PRO 127 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1v95A2 PRO 127 HD2 0.00 0.13 0.16 -0.04 3.68 3.93 1v95A2 PRO 127 HD3 0.01 0.00 0.19 -0.04 3.65 3.80 1v95A2 SER 128 H 0.01 0.34 0.26 -0.55 8.46 8.53 1v95A2 SER 128 HA 0.01 0.03 0.40 -0.75 4.49 4.17 1v95A2 SER 128 HB2 0.00 -0.10 0.14 -0.04 3.95 3.95 1v95A2 SER 128 HB3 0.00 0.25 -0.20 -0.04 3.93 3.95 1v95A2 SER 129 H 0.00 0.06 0.10 -0.55 8.46 8.08 1v95A2 SER 129 HA 0.00 -0.02 0.38 -0.75 4.49 4.10 1v95A2 SER 129 HB2 0.01 0.06 -0.44 -0.04 3.95 3.53 1v95A2 SER 129 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 1v95A2 GLY 130 H 0.00 0.24 0.05 -0.55 8.43 8.17 1v95A2 GLY 130 HA2 0.01 0.25 0.47 -0.51 4.01 4.22 1v95A2 GLY 130 HA3 0.00 0.06 0.12 -0.51 4.01 3.69