============================================================================= 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 1.319 14.846 0.921 -99.200 -91.000 PHE 42 1.000 8.477 7.225 5.622 -99.200 -91.000 PHE 63 1.000 -6.449 0.095 -6.687 -99.200 -91.000 HIS 71 0.900 3.135 13.935 -7.098 -99.200 -91.000 HIS 74 0.900 1.187 21.845 -7.582 -99.200 -91.000 PHE 83 1.000 -7.622 -4.102 -10.339 -99.200 -91.000 HIS 89 0.900 -6.424 7.246 -12.904 -99.200 -91.000 TYR 105 0.840 -11.742 -1.737 -1.170 -99.200 -91.000 TYR 108 0.840 -8.185 -5.303 -5.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v95A20 GLY 1 HA2 -0.05 -0.07 0.15 -0.51 4.01 3.53 1v95A20 GLY 1 HA3 -0.00 -0.07 0.14 -0.51 4.01 3.57 1v95A20 SER 2 H 0.06 0.03 0.10 -0.55 8.46 8.10 1v95A20 SER 2 HA 0.04 0.13 0.63 -0.75 4.49 4.54 1v95A20 SER 2 HB2 0.17 -0.08 0.20 -0.04 3.95 4.19 1v95A20 SER 2 HB3 0.11 0.04 0.06 -0.04 3.93 4.10 1v95A20 SER 3 H 0.03 0.38 0.27 -0.55 8.46 8.60 1v95A20 SER 3 HA 0.04 0.02 0.44 -0.75 4.49 4.24 1v95A20 SER 3 HB2 0.05 0.12 -0.12 -0.04 3.95 3.95 1v95A20 SER 3 HB3 0.03 0.06 -0.16 -0.04 3.93 3.83 1v95A20 GLY 4 H 0.02 0.08 0.09 -0.55 8.43 8.07 1v95A20 GLY 4 HA2 0.01 0.01 0.35 -0.51 4.01 3.88 1v95A20 GLY 4 HA3 0.01 0.18 0.75 -0.51 4.01 4.44 1v95A20 SER 5 H 0.01 0.18 0.14 -0.55 8.46 8.24 1v95A20 SER 5 HA 0.01 0.20 0.97 -0.75 4.49 4.92 1v95A20 SER 5 HB2 0.01 0.08 -0.09 -0.04 3.95 3.90 1v95A20 SER 5 HB3 0.01 -0.04 -0.16 -0.04 3.93 3.70 1v95A20 SER 6 H 0.01 0.15 0.08 -0.55 8.46 8.15 1v95A20 SER 6 HA 0.01 0.07 0.62 -0.75 4.49 4.44 1v95A20 SER 6 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1v95A20 SER 6 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1v95A20 GLY 7 H 0.00 0.21 0.20 -0.55 8.43 8.30 1v95A20 GLY 7 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 1v95A20 GLY 7 HA3 0.00 0.18 0.82 -0.51 4.01 4.50 1v95A20 PRO 8 HA 0.00 0.12 0.43 -0.51 4.44 4.48 1v95A20 PRO 8 HB2 0.00 -0.02 -0.20 -0.04 2.28 2.02 1v95A20 PRO 8 HB3 0.01 0.28 0.06 -0.04 2.02 2.33 1v95A20 PRO 8 HG2 0.02 -0.01 -0.03 -0.04 2.03 1.97 1v95A20 PRO 8 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1v95A20 PRO 8 HD2 0.01 0.08 0.17 -0.04 3.68 3.89 1v95A20 PRO 8 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 1v95A20 VAL 9 H -0.02 0.17 -0.02 -0.55 8.24 7.82 1v95A20 VAL 9 HA -0.03 0.16 0.75 -0.75 4.13 4.26 1v95A20 VAL 9 HB -0.02 -0.05 -0.05 -0.04 2.12 1.96 1v95A20 VAL 9 HG13 -0.03 -0.02 -0.40 -0.04 0.97 0.47 1v95A20 VAL 9 HG23 -0.01 0.06 -0.41 -0.04 0.95 0.56 1v95A20 ASP 10 H -0.07 0.14 0.07 -0.55 8.40 7.99 1v95A20 ASP 10 HA -0.27 0.03 0.35 -0.75 4.63 3.99 1v95A20 ASP 10 HB2 -0.15 0.21 0.06 -0.04 2.71 2.79 1v95A20 ASP 10 HB3 -0.26 -0.02 0.02 -0.04 2.70 2.40 1v95A20 CYS 11 H -0.07 0.47 -0.33 -0.55 8.50 8.03 1v95A20 CYS 11 HA 0.04 0.32 0.67 -0.75 4.58 4.85 1v95A20 CYS 11 HB2 0.10 0.02 -0.31 -0.04 2.97 2.74 1v95A20 CYS 11 HB3 -0.01 -0.02 -0.06 -0.04 2.97 2.84 1v95A20 SER 12 H 0.01 0.62 0.24 -0.55 8.46 8.79 1v95A20 SER 12 HA -0.02 0.02 0.90 -0.75 4.49 4.63 1v95A20 SER 12 HB2 -0.00 0.08 0.14 -0.04 3.95 4.13 1v95A20 SER 12 HB3 -0.01 -0.02 -0.12 -0.04 3.93 3.74 1v95A20 VAL 13 H -0.05 0.64 0.29 -0.55 8.24 8.57 1v95A20 VAL 13 HA -0.04 0.10 0.82 -0.75 4.13 4.26 1v95A20 VAL 13 HB -0.09 0.09 0.30 -0.04 2.12 2.37 1v95A20 VAL 13 HG13 -0.08 -0.03 -0.23 -0.04 0.97 0.58 1v95A20 VAL 13 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.70 1v95A20 ILE 14 H -0.03 1.17 0.39 -0.55 8.25 9.22 1v95A20 ILE 14 HA -0.05 0.17 0.96 -0.75 4.18 4.50 1v95A20 ILE 14 HB -0.00 -0.10 0.26 -0.04 1.89 2.00 1v95A20 ILE 14 HG12 -0.01 0.26 -0.02 -0.04 1.49 1.67 1v95A20 ILE 14 HG13 0.00 -0.05 -0.12 -0.04 1.21 1.00 1v95A20 ILE 14 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1v95A20 ILE 14 HD13 -0.01 0.01 -0.33 -0.04 0.88 0.51 1v95A20 VAL 15 H -0.13 0.67 0.19 -0.55 8.24 8.42 1v95A20 VAL 15 HA -0.01 0.10 0.94 -0.75 4.13 4.41 1v95A20 VAL 15 HB -0.08 -0.04 -0.08 -0.04 2.12 1.88 1v95A20 VAL 15 HG13 -0.53 0.03 -0.00 -0.04 0.97 0.42 1v95A20 VAL 15 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 1v95A20 VAL 16 H 0.02 0.33 0.06 -0.55 8.24 8.10 1v95A20 VAL 16 HA 0.04 0.09 0.61 -0.75 4.13 4.11 1v95A20 VAL 16 HB 0.03 0.08 0.19 -0.04 2.12 2.38 1v95A20 VAL 16 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 1v95A20 VAL 16 HG23 0.03 -0.02 0.20 -0.04 0.95 1.12 1v95A20 ASN 17 H 0.09 0.71 -0.15 -0.55 8.53 8.64 1v95A20 ASN 17 HA 0.07 0.17 0.28 -0.75 4.76 4.53 1v95A20 ASN 17 HB2 0.04 -0.03 -0.56 -0.04 2.88 2.29 1v95A20 ASN 17 HB3 0.06 -0.26 -0.11 -0.04 2.79 2.44 1v95A20 ASN 17 HD21 0.01 -0.20 0.05 -0.04 7.03 6.84 1v95A20 ASN 17 HD22 0.00 0.05 0.12 -0.04 7.74 7.87 1v95A20 LYS 18 H 0.08 0.04 0.15 -0.55 8.42 8.13 1v95A20 LYS 18 HA 0.30 0.28 0.84 -0.75 4.32 4.99 1v95A20 LYS 18 HB2 0.04 0.04 -0.06 -0.04 1.87 1.85 1v95A20 LYS 18 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 1v95A20 LYS 18 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 1v95A20 LYS 18 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 1v95A20 LYS 18 HD2 -0.30 0.00 0.00 -0.04 1.69 1.35 1v95A20 LYS 18 HD3 -0.12 0.03 -0.02 -0.04 1.68 1.53 1v95A20 LYS 18 HE2 -0.15 -0.05 -0.00 -0.04 2.99 2.74 1v95A20 LYS 18 HE3 -0.28 0.04 -0.00 -0.04 2.99 2.71 1v95A20 GLN 19 H 0.06 -0.01 0.12 -0.55 8.47 8.09 1v95A20 GLN 19 HA 0.04 0.14 0.38 -0.75 4.36 4.16 1v95A20 GLN 19 HB2 0.02 -0.00 0.17 -0.04 2.15 2.29 1v95A20 GLN 19 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1v95A20 GLN 19 HG2 0.01 0.04 0.09 -0.04 2.40 2.50 1v95A20 GLN 19 HG3 -0.00 0.05 0.04 -0.04 2.39 2.44 1v95A20 GLN 19 HE21 -0.02 0.03 -0.05 -0.04 6.97 6.89 1v95A20 GLN 19 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1v95A20 THR 20 H 0.06 0.04 -0.43 -0.55 8.28 7.39 1v95A20 THR 20 HA 0.06 0.13 0.51 -0.75 4.39 4.34 1v95A20 THR 20 HB 0.05 -0.01 0.02 -0.04 4.32 4.34 1v95A20 THR 20 HG23 -0.17 0.02 -0.19 -0.04 1.22 0.84 1v95A20 LYS 21 H 0.14 0.53 -0.45 -0.55 8.42 8.09 1v95A20 LYS 21 HA 0.32 0.15 0.61 -0.75 4.32 4.65 1v95A20 LYS 21 HB2 0.38 0.06 0.06 -0.04 1.87 2.33 1v95A20 LYS 21 HB3 0.15 0.06 0.16 -0.04 1.79 2.12 1v95A20 LYS 21 HG2 0.13 -0.04 -0.12 -0.04 1.46 1.40 1v95A20 LYS 21 HG3 0.37 -0.03 -0.18 -0.04 1.46 1.58 1v95A20 LYS 21 HD2 -0.14 0.01 0.01 -0.04 1.69 1.52 1v95A20 LYS 21 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1v95A20 LYS 21 HE2 0.03 0.02 -0.04 -0.04 2.99 2.95 1v95A20 LYS 21 HE3 0.22 -0.02 -0.05 -0.04 2.99 3.10 1v95A20 ASP 22 H 0.12 0.22 0.11 -0.55 8.40 8.30 1v95A20 ASP 22 HA 0.08 0.12 0.29 -0.75 4.63 4.36 1v95A20 ASP 22 HB2 0.06 0.05 0.13 -0.04 2.71 2.91 1v95A20 ASP 22 HB3 0.09 -0.04 0.09 -0.04 2.70 2.79 1v95A20 TYR 23 H 0.21 0.04 -0.41 -0.55 8.29 7.57 1v95A20 TYR 23 HA 0.01 0.12 0.33 -0.75 4.56 4.27 1v95A20 TYR 23 HB2 0.02 0.07 0.02 -0.04 3.06 3.13 1v95A20 TYR 23 HB3 0.02 -0.15 -0.08 -0.04 2.98 2.73 1v95A20 TYR 23 HD2 0.01 0.00 -0.08 -0.04 7.15 7.04 1v95A20 TYR 23 HE2 0.01 0.04 -0.06 -0.04 6.85 6.79 1v95A20 ALA 24 H 0.32 0.23 -0.33 -0.55 8.40 8.07 1v95A20 ALA 24 HA -0.09 -0.03 0.25 -0.75 4.34 3.71 1v95A20 ALA 24 HB3 0.01 0.06 0.02 -0.04 1.41 1.46 1v95A20 GLU 25 H 0.04 0.81 -0.42 -0.55 8.60 8.48 1v95A20 GLU 25 HA -0.01 -0.01 0.23 -0.75 4.29 3.75 1v95A20 GLU 25 HB2 0.04 0.19 0.04 -0.04 2.09 2.31 1v95A20 GLU 25 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 1v95A20 GLU 25 HG2 0.11 -0.03 -0.06 -0.04 2.34 2.32 1v95A20 GLU 25 HG3 0.14 -0.18 -0.52 -0.04 2.34 1.73 1v95A20 SER 26 H -0.10 0.63 -0.49 -0.55 8.46 7.96 1v95A20 SER 26 HA -0.06 0.09 0.57 -0.75 4.49 4.32 1v95A20 SER 26 HB2 -0.09 0.09 0.17 -0.04 3.95 4.08 1v95A20 SER 26 HB3 -0.23 -0.04 0.21 -0.04 3.93 3.84 1v95A20 VAL 27 H -0.30 0.37 0.08 -0.55 8.24 7.83 1v95A20 VAL 27 HA -0.15 -0.00 0.32 -0.75 4.13 3.55 1v95A20 VAL 27 HB -0.40 0.01 0.04 -0.04 2.12 1.73 1v95A20 VAL 27 HG13 -0.12 0.04 -0.24 -0.04 0.97 0.61 1v95A20 VAL 27 HG23 -0.14 -0.00 -0.04 -0.04 0.95 0.73 1v95A20 GLY 28 H -0.11 0.53 -0.68 -0.55 8.43 7.62 1v95A20 GLY 28 HA2 -0.07 0.04 0.40 -0.51 4.01 3.88 1v95A20 GLY 28 HA3 -0.06 0.06 0.12 -0.51 4.01 3.62 1v95A20 ARG 29 H -0.07 0.45 -0.20 -0.55 8.46 8.10 1v95A20 ARG 29 HA -0.04 0.13 0.75 -0.75 4.34 4.42 1v95A20 ARG 29 HB2 -0.03 -0.06 0.11 -0.04 1.90 1.88 1v95A20 ARG 29 HB3 -0.03 0.34 0.25 -0.04 1.80 2.32 1v95A20 ARG 29 HG2 -0.05 0.14 0.10 -0.04 1.67 1.81 1v95A20 ARG 29 HG3 -0.03 -0.09 -0.39 -0.04 1.67 1.11 1v95A20 ARG 29 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 1v95A20 ARG 29 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 1v95A20 LYS 30 H -0.07 0.79 0.04 -0.55 8.42 8.62 1v95A20 LYS 30 HA -0.05 0.04 0.38 -0.75 4.32 3.94 1v95A20 LYS 30 HB2 -0.08 0.07 0.02 -0.04 1.87 1.85 1v95A20 LYS 30 HB3 -0.06 -0.03 -0.03 -0.04 1.79 1.63 1v95A20 LYS 30 HG2 -0.07 0.06 -0.09 -0.04 1.46 1.33 1v95A20 LYS 30 HG3 -0.10 -0.11 -0.32 -0.04 1.46 0.89 1v95A20 LYS 30 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.49 1v95A20 LYS 30 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.60 1v95A20 LYS 30 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 1v95A20 LYS 30 HE3 -0.06 -0.04 -0.06 -0.04 2.99 2.80 1v95A20 VAL 31 H -0.06 0.30 -0.47 -0.55 8.24 7.45 1v95A20 VAL 31 HA -0.07 0.07 0.40 -0.75 4.13 3.78 1v95A20 VAL 31 HB -0.06 0.15 -0.06 -0.04 2.12 2.10 1v95A20 VAL 31 HG13 -0.08 0.00 -0.20 -0.04 0.97 0.65 1v95A20 VAL 31 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.79 1v95A20 ARG 32 H -0.06 0.16 -0.53 -0.55 8.46 7.48 1v95A20 ARG 32 HA -0.07 0.31 0.55 -0.75 4.34 4.38 1v95A20 ARG 32 HB2 -0.04 0.16 0.19 -0.04 1.90 2.17 1v95A20 ARG 32 HB3 -0.03 -0.07 0.06 -0.04 1.80 1.72 1v95A20 ARG 32 HG2 -0.05 0.06 0.17 -0.04 1.67 1.81 1v95A20 ARG 32 HG3 -0.05 0.24 0.23 -0.04 1.67 2.05 1v95A20 ARG 32 HD2 -0.03 0.06 0.03 -0.04 3.22 3.24 1v95A20 ARG 32 HD3 -0.03 -0.06 0.06 -0.04 3.22 3.15 1v95A20 ASP 33 H -0.04 0.40 -0.25 -0.55 8.40 7.96 1v95A20 ASP 33 HA -0.02 0.03 0.34 -0.75 4.63 4.22 1v95A20 ASP 33 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.72 1v95A20 ASP 33 HB3 -0.03 0.21 0.07 -0.04 2.70 2.91 1v95A20 LEU 34 H -0.06 0.21 -0.83 -0.55 8.37 7.14 1v95A20 LEU 34 HA -0.01 0.11 0.64 -0.75 4.35 4.33 1v95A20 LEU 34 HB2 -0.12 0.06 -0.01 -0.04 1.64 1.54 1v95A20 LEU 34 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.66 1v95A20 LEU 34 HG -0.05 0.10 0.03 -0.04 1.64 1.68 1v95A20 LEU 34 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.87 1v95A20 LEU 34 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1v95A20 GLY 35 H -0.06 0.50 -0.32 -0.55 8.43 8.00 1v95A20 GLY 35 HA2 -0.03 0.04 0.27 -0.51 4.01 3.79 1v95A20 GLY 35 HA3 0.00 0.09 0.67 -0.51 4.01 4.27 1v95A20 MET 36 H -0.17 0.24 0.11 -0.55 8.47 8.10 1v95A20 MET 36 HA -0.28 0.16 0.89 -0.75 4.52 4.54 1v95A20 MET 36 HB2 -0.26 0.21 -0.04 -0.04 2.15 2.02 1v95A20 MET 36 HB3 -0.28 -0.03 -0.17 -0.04 2.03 1.50 1v95A20 MET 36 HG2 -1.64 -0.01 -0.10 -0.04 2.63 0.84 1v95A20 MET 36 HG3 -1.12 0.04 -0.36 -0.04 2.56 1.07 1v95A20 MET 36 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.95 1v95A20 VAL 37 H -0.09 0.13 0.13 -0.55 8.24 7.86 1v95A20 VAL 37 HA -0.05 0.09 0.47 -0.75 4.13 3.89 1v95A20 VAL 37 HB -0.04 -0.33 0.18 -0.04 2.12 1.90 1v95A20 VAL 37 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.91 1v95A20 VAL 37 HG23 -0.01 0.03 0.06 -0.04 0.95 0.99 1v95A20 VAL 38 H -0.04 0.24 0.27 -0.55 8.24 8.17 1v95A20 VAL 38 HA -0.04 0.27 0.92 -0.75 4.13 4.52 1v95A20 VAL 38 HB -0.05 0.07 0.15 -0.04 2.12 2.25 1v95A20 VAL 38 HG13 -0.05 -0.08 0.14 -0.04 0.97 0.94 1v95A20 VAL 38 HG23 -0.06 -0.07 -0.50 -0.04 0.95 0.27 1v95A20 ASP 39 H -0.03 0.28 0.32 -0.55 8.40 8.43 1v95A20 ASP 39 HA -0.01 0.24 0.89 -0.75 4.63 5.00 1v95A20 ASP 39 HB2 -0.01 0.09 -0.17 -0.04 2.71 2.58 1v95A20 ASP 39 HB3 -0.02 -0.06 -0.06 -0.04 2.70 2.53 1v95A20 LEU 40 H -0.00 0.25 0.13 -0.55 8.37 8.20 1v95A20 LEU 40 HA -0.12 0.17 1.04 -0.75 4.35 4.68 1v95A20 LEU 40 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.57 1v95A20 LEU 40 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.49 1v95A20 LEU 40 HG -0.28 -0.01 -0.08 -0.04 1.64 1.23 1v95A20 LEU 40 HD13 -0.07 0.05 -0.36 -0.04 0.93 0.51 1v95A20 LEU 40 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1v95A20 ILE 41 H -0.16 0.63 0.27 -0.55 8.25 8.44 1v95A20 ILE 41 HA 0.00 0.24 1.03 -0.75 4.18 4.70 1v95A20 ILE 41 HB -0.05 0.14 0.15 -0.04 1.89 2.09 1v95A20 ILE 41 HG12 0.01 0.07 -0.03 -0.04 1.49 1.50 1v95A20 ILE 41 HG13 -0.01 -0.06 -0.31 -0.04 1.21 0.78 1v95A20 ILE 41 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.67 1v95A20 ILE 41 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 1v95A20 PHE 42 H 0.19 0.30 0.16 -0.55 8.34 8.44 1v95A20 PHE 42 HA 0.02 0.31 0.95 -0.75 4.62 5.14 1v95A20 PHE 42 HB2 0.01 0.05 0.18 -0.04 3.15 3.35 1v95A20 PHE 42 HB3 0.01 -0.08 -0.01 -0.04 3.06 2.94 1v95A20 PHE 42 HD2 0.02 0.13 0.04 -0.04 7.28 7.42 1v95A20 PHE 42 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.32 1v95A20 PHE 42 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 1v95A20 LEU 43 H 0.11 0.43 0.18 -0.55 8.37 8.54 1v95A20 LEU 43 HA 0.08 0.16 0.89 -0.75 4.35 4.72 1v95A20 LEU 43 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 1v95A20 LEU 43 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.55 1v95A20 LEU 43 HG 0.03 0.03 -0.51 -0.04 1.64 1.15 1v95A20 LEU 43 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.65 1v95A20 LEU 43 HD23 0.03 0.00 -0.22 -0.04 0.89 0.66 1v95A20 ASN 44 H 0.09 0.23 -0.18 -0.55 8.53 8.11 1v95A20 ASN 44 HA 0.06 0.04 0.41 -0.75 4.76 4.52 1v95A20 ASN 44 HB2 0.03 0.01 0.07 -0.04 2.88 2.95 1v95A20 ASN 44 HB3 0.02 0.08 -0.08 -0.04 2.79 2.77 1v95A20 ASN 44 HD21 -0.02 0.08 -0.05 -0.04 7.03 7.00 1v95A20 ASN 44 HD22 -0.07 -0.01 -0.07 -0.04 7.74 7.56 1v95A20 THR 45 H 0.03 0.09 -0.09 -0.55 8.28 7.77 1v95A20 THR 45 HA 0.02 0.19 0.52 -0.75 4.39 4.37 1v95A20 THR 45 HB 0.01 -0.04 -0.01 -0.04 4.32 4.24 1v95A20 THR 45 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1v95A20 GLU 46 H 0.03 0.07 -0.19 -0.55 8.60 7.96 1v95A20 GLU 46 HA 0.02 0.27 0.96 -0.75 4.29 4.79 1v95A20 GLU 46 HB2 0.04 -0.09 0.11 -0.04 2.09 2.11 1v95A20 GLU 46 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 1v95A20 GLU 46 HG2 0.02 0.06 0.03 -0.04 2.34 2.42 1v95A20 GLU 46 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 1v95A20 VAL 47 H 0.02 0.06 0.01 -0.55 8.24 7.79 1v95A20 VAL 47 HA 0.02 0.26 0.78 -0.75 4.13 4.43 1v95A20 VAL 47 HB 0.02 0.00 0.14 -0.04 2.12 2.24 1v95A20 VAL 47 HG13 0.01 -0.00 0.07 -0.04 0.97 1.01 1v95A20 VAL 47 HG23 0.02 0.05 -0.32 -0.04 0.95 0.65 1v95A20 SER 48 H 0.02 0.09 0.11 -0.55 8.46 8.13 1v95A20 SER 48 HA 0.02 0.33 0.92 -0.75 4.49 5.00 1v95A20 SER 48 HB2 0.01 -0.09 0.06 -0.04 3.95 3.89 1v95A20 SER 48 HB3 0.01 -0.11 0.19 -0.04 3.93 3.99 1v95A20 LEU 49 H 0.02 0.19 0.17 -0.55 8.37 8.20 1v95A20 LEU 49 HA 0.02 0.17 0.49 -0.75 4.35 4.28 1v95A20 LEU 49 HB2 0.02 0.05 0.18 -0.04 1.64 1.85 1v95A20 LEU 49 HB3 0.02 -0.02 0.16 -0.04 1.64 1.76 1v95A20 LEU 49 HG 0.02 0.02 0.04 -0.04 1.64 1.68 1v95A20 LEU 49 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1v95A20 LEU 49 HD23 0.02 0.00 -0.06 -0.04 0.89 0.80 1v95A20 SER 50 H 0.01 0.15 0.07 -0.55 8.46 8.15 1v95A20 SER 50 HA 0.01 0.11 0.34 -0.75 4.49 4.20 1v95A20 SER 50 HB2 0.01 0.11 0.01 -0.04 3.95 4.04 1v95A20 SER 50 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 1v95A20 GLN 51 H 0.01 -0.01 -0.55 -0.55 8.47 7.38 1v95A20 GLN 51 HA 0.01 0.08 0.27 -0.75 4.36 3.97 1v95A20 GLN 51 HB2 0.01 -0.22 0.04 -0.04 2.15 1.94 1v95A20 GLN 51 HB3 0.02 0.16 -0.06 -0.04 2.02 2.10 1v95A20 GLN 51 HG2 0.01 0.03 0.05 -0.04 2.40 2.46 1v95A20 GLN 51 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1v95A20 GLN 51 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1v95A20 GLN 51 HE22 0.01 0.05 -0.04 -0.04 7.69 7.66 1v95A20 ALA 52 H 0.01 0.59 -0.36 -0.55 8.40 8.11 1v95A20 ALA 52 HA 0.01 0.09 0.55 -0.75 4.34 4.24 1v95A20 ALA 52 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1v95A20 LEU 53 H 0.01 0.32 0.01 -0.55 8.37 8.16 1v95A20 LEU 53 HA 0.02 0.07 0.39 -0.75 4.35 4.07 1v95A20 LEU 53 HB2 0.02 -0.00 0.14 -0.04 1.64 1.76 1v95A20 LEU 53 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 1v95A20 LEU 53 HG 0.02 -0.03 -0.13 -0.04 1.64 1.46 1v95A20 LEU 53 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1v95A20 LEU 53 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1v95A20 GLU 54 H 0.02 0.63 -0.31 -0.55 8.60 8.40 1v95A20 GLU 54 HA 0.02 0.06 0.43 -0.75 4.29 4.05 1v95A20 GLU 54 HB2 0.01 -0.06 0.00 -0.04 2.09 2.01 1v95A20 GLU 54 HB3 0.01 0.12 0.05 -0.04 1.99 2.13 1v95A20 GLU 54 HG2 0.01 0.04 -0.24 -0.04 2.34 2.11 1v95A20 GLU 54 HG3 0.01 -0.03 0.05 -0.04 2.34 2.34 1v95A20 ASP 55 H 0.01 0.28 -0.39 -0.55 8.40 7.76 1v95A20 ASP 55 HA 0.01 0.09 0.53 -0.75 4.63 4.51 1v95A20 ASP 55 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 1v95A20 ASP 55 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 1v95A20 VAL 56 H 0.02 0.30 -0.28 -0.55 8.24 7.73 1v95A20 VAL 56 HA 0.01 -0.01 0.41 -0.75 4.13 3.79 1v95A20 VAL 56 HB 0.02 0.13 0.15 -0.04 2.12 2.38 1v95A20 VAL 56 HG13 0.03 0.04 -0.21 -0.04 0.97 0.79 1v95A20 VAL 56 HG23 0.01 -0.04 -0.10 -0.04 0.95 0.77 1v95A20 SER 57 H 0.03 0.39 -0.14 -0.55 8.46 8.19 1v95A20 SER 57 HA 0.04 0.25 0.31 -0.75 4.49 4.33 1v95A20 SER 57 HB2 0.04 0.05 0.05 -0.04 3.95 4.04 1v95A20 SER 57 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 1v95A20 ARG 58 H 0.02 0.36 -0.08 -0.55 8.46 8.20 1v95A20 ARG 58 HA 0.02 0.03 0.30 -0.75 4.34 3.94 1v95A20 ARG 58 HB2 0.02 -0.07 0.08 -0.04 1.90 1.89 1v95A20 ARG 58 HB3 0.02 0.26 0.21 -0.04 1.80 2.24 1v95A20 ARG 58 HG2 0.01 0.05 -0.10 -0.04 1.67 1.58 1v95A20 ARG 58 HG3 0.01 -0.01 -0.40 -0.04 1.67 1.23 1v95A20 ARG 58 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1v95A20 ARG 58 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.09 1v95A20 GLY 59 H 0.02 0.29 -0.67 -0.55 8.43 7.52 1v95A20 GLY 59 HA2 0.01 -0.05 0.40 -0.51 4.01 3.87 1v95A20 GLY 59 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1v95A20 GLY 60 H 0.02 0.44 -0.48 -0.55 8.43 7.87 1v95A20 GLY 60 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 1v95A20 GLY 60 HA3 0.02 0.06 0.80 -0.51 4.01 4.38 1v95A20 SER 61 H 0.01 0.02 -0.12 -0.55 8.46 7.82 1v95A20 SER 61 HA -0.05 0.05 0.26 -0.75 4.49 4.00 1v95A20 SER 61 HB2 0.01 0.01 0.22 -0.04 3.95 4.15 1v95A20 SER 61 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 1v95A20 PRO 62 HA 0.09 0.03 0.63 -0.51 4.44 4.69 1v95A20 PRO 62 HB2 -0.83 -0.06 0.09 -0.04 2.28 1.43 1v95A20 PRO 62 HB3 -0.07 0.01 0.16 -0.04 2.02 2.07 1v95A20 PRO 62 HG2 -1.14 0.12 0.27 -0.04 2.03 1.23 1v95A20 PRO 62 HG3 -0.71 -0.02 0.10 -0.04 2.03 1.36 1v95A20 PRO 62 HD2 -0.24 0.29 0.28 -0.04 3.68 3.96 1v95A20 PRO 62 HD3 -0.13 0.05 -0.02 -0.04 3.65 3.51 1v95A20 PHE 63 H -0.18 0.57 0.23 -0.55 8.34 8.41 1v95A20 PHE 63 HA -0.02 0.31 1.07 -0.75 4.62 5.23 1v95A20 PHE 63 HB2 -0.07 0.09 0.24 -0.04 3.15 3.36 1v95A20 PHE 63 HB3 -0.05 -0.11 0.01 -0.04 3.06 2.87 1v95A20 PHE 63 HD2 -0.04 0.09 -0.28 -0.04 7.28 7.01 1v95A20 PHE 63 HE2 0.11 0.02 -0.03 -0.04 7.38 7.44 1v95A20 PHE 63 HZ 0.33 -0.05 -0.18 -0.04 7.32 7.38 1v95A20 ALA 64 H 0.10 0.34 0.25 -0.55 8.40 8.54 1v95A20 ALA 64 HA 0.03 0.16 0.93 -0.75 4.34 4.71 1v95A20 ALA 64 HB3 0.03 -0.00 -0.05 -0.04 1.41 1.35 1v95A20 ILE 65 H -0.01 0.76 0.24 -0.55 8.25 8.69 1v95A20 ILE 65 HA -0.04 0.20 0.79 -0.75 4.18 4.38 1v95A20 ILE 65 HB -0.04 0.03 -0.08 -0.04 1.89 1.77 1v95A20 ILE 65 HG12 -0.07 -0.03 -0.17 -0.04 1.49 1.18 1v95A20 ILE 65 HG13 -0.03 -0.02 -0.28 -0.04 1.21 0.84 1v95A20 ILE 65 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1v95A20 ILE 65 HD13 -0.06 0.01 -0.20 -0.04 0.88 0.59 1v95A20 VAL 66 H -0.08 0.22 0.29 -0.55 8.24 8.12 1v95A20 VAL 66 HA -0.00 0.23 1.05 -0.75 4.13 4.65 1v95A20 VAL 66 HB -0.03 0.23 0.30 -0.04 2.12 2.57 1v95A20 VAL 66 HG13 0.01 -0.06 -0.06 -0.04 0.97 0.82 1v95A20 VAL 66 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 1v95A20 ILE 67 H 0.04 0.75 0.45 -0.55 8.25 8.94 1v95A20 ILE 67 HA 0.12 0.19 0.93 -0.75 4.18 4.66 1v95A20 ILE 67 HB 0.05 -0.03 -0.04 -0.04 1.89 1.84 1v95A20 ILE 67 HG12 0.01 -0.05 -0.70 -0.04 1.49 0.71 1v95A20 ILE 67 HG13 0.02 -0.00 -0.28 -0.04 1.21 0.92 1v95A20 ILE 67 HG23 0.26 -0.04 -0.06 -0.04 0.93 1.05 1v95A20 ILE 67 HD13 0.12 0.01 -0.22 -0.04 0.88 0.74 1v95A20 THR 68 H 0.11 0.32 0.14 -0.55 8.28 8.31 1v95A20 THR 68 HA 0.02 0.10 0.38 -0.75 4.39 4.14 1v95A20 THR 68 HB 0.12 0.28 -0.29 -0.04 4.32 4.39 1v95A20 THR 68 HG23 -0.22 -0.02 -0.14 -0.04 1.22 0.80 1v95A20 GLN 69 H -0.04 0.25 0.13 -0.55 8.47 8.27 1v95A20 GLN 69 HA -0.09 0.06 0.35 -0.75 4.36 3.93 1v95A20 GLN 69 HB2 -0.04 0.04 0.21 -0.04 2.15 2.32 1v95A20 GLN 69 HB3 -0.06 0.03 0.12 -0.04 2.02 2.06 1v95A20 GLN 69 HG2 -0.06 -0.02 0.07 -0.04 2.40 2.35 1v95A20 GLN 69 HG3 -0.03 0.02 0.07 -0.04 2.39 2.41 1v95A20 GLN 69 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.90 1v95A20 GLN 69 HE22 -0.03 0.06 0.01 -0.04 7.69 7.68 1v95A20 GLN 70 H -0.09 0.13 -0.06 -0.55 8.47 7.91 1v95A20 GLN 70 HA -0.11 0.10 0.41 -0.75 4.36 4.00 1v95A20 GLN 70 HB2 -0.10 0.01 0.12 -0.04 2.15 2.14 1v95A20 GLN 70 HB3 -0.16 0.02 0.03 -0.04 2.02 1.87 1v95A20 GLN 70 HG2 0.07 0.06 -0.03 -0.04 2.40 2.46 1v95A20 GLN 70 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 1v95A20 GLN 70 HE21 -0.10 0.00 0.01 -0.04 6.97 6.84 1v95A20 GLN 70 HE22 -0.04 0.04 0.01 -0.04 7.69 7.66 1v95A20 HIS 71 H -0.15 0.02 -0.20 -0.55 8.41 7.54 1v95A20 HIS 71 HA 0.07 0.05 0.37 -0.75 4.63 4.36 1v95A20 HIS 71 HB2 -0.02 -0.23 0.16 -0.04 3.26 3.13 1v95A20 HIS 71 HB3 0.07 0.13 0.12 -0.04 3.20 3.48 1v95A20 HIS 71 HD2 0.02 -0.10 -0.39 -0.04 6.97 6.45 1v95A20 HIS 71 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.59 1v95A20 GLN 72 H -0.16 0.45 -0.67 -0.55 8.47 7.55 1v95A20 GLN 72 HA -0.88 0.01 0.49 -0.75 4.36 3.22 1v95A20 GLN 72 HB2 -0.45 -0.09 0.06 -0.04 2.15 1.62 1v95A20 GLN 72 HB3 -0.24 0.15 0.17 -0.04 2.02 2.06 1v95A20 GLN 72 HG2 -0.39 0.05 0.03 -0.04 2.40 2.04 1v95A20 GLN 72 HG3 -0.83 -0.14 -0.01 -0.04 2.39 1.38 1v95A20 GLN 72 HE21 -0.04 -0.13 -0.04 -0.04 6.97 6.71 1v95A20 GLN 72 HE22 -0.03 0.05 -0.07 -0.04 7.69 7.60 1v95A20 ILE 73 H -0.15 0.38 0.23 -0.55 8.25 8.16 1v95A20 ILE 73 HA -0.11 0.04 0.48 -0.75 4.18 3.84 1v95A20 ILE 73 HB -0.28 0.01 0.22 -0.04 1.89 1.80 1v95A20 ILE 73 HG12 -0.11 0.01 0.04 -0.04 1.49 1.39 1v95A20 ILE 73 HG13 -0.12 -0.01 0.07 -0.04 1.21 1.11 1v95A20 ILE 73 HG23 -0.27 -0.01 -0.00 -0.04 0.93 0.61 1v95A20 ILE 73 HD13 -0.12 -0.04 -0.04 -0.04 0.88 0.65 1v95A20 HIS 74 H -0.03 0.57 -0.12 -0.55 8.41 8.29 1v95A20 HIS 74 HA 0.03 0.15 0.63 -0.75 4.63 4.68 1v95A20 HIS 74 HB2 0.06 -0.03 -0.03 -0.04 3.26 3.22 1v95A20 HIS 74 HB3 0.05 -0.01 0.05 -0.04 3.20 3.25 1v95A20 HIS 74 HD2 -0.02 -0.09 -0.11 -0.04 6.97 6.71 1v95A20 HIS 74 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 1v95A20 ARG 75 H 0.08 0.09 -0.76 -0.55 8.46 7.31 1v95A20 ARG 75 HA 0.36 -0.00 0.41 -0.75 4.34 4.36 1v95A20 ARG 75 HB2 0.12 0.05 -0.39 -0.04 1.90 1.64 1v95A20 ARG 75 HB3 0.13 -0.15 0.27 -0.04 1.80 2.01 1v95A20 ARG 75 HG2 0.20 -0.12 0.08 -0.04 1.67 1.79 1v95A20 ARG 75 HG3 0.30 0.15 0.14 -0.04 1.67 2.22 1v95A20 ARG 75 HD2 0.09 -0.02 0.03 -0.04 3.22 3.28 1v95A20 ARG 75 HD3 0.08 0.09 -0.08 -0.04 3.22 3.27 1v95A20 SER 76 H 0.22 0.21 -0.29 -0.55 8.46 8.05 1v95A20 SER 76 HA 0.07 0.19 1.10 -0.75 4.49 5.10 1v95A20 SER 76 HB2 0.05 0.08 -0.14 -0.04 3.95 3.90 1v95A20 SER 76 HB3 0.12 0.15 -0.17 -0.04 3.93 3.98 1v95A20 CYS 77 H -0.06 0.37 0.25 -0.55 8.50 8.52 1v95A20 CYS 77 HA -0.74 0.19 1.03 -0.75 4.58 4.31 1v95A20 CYS 77 HB2 -0.15 -0.11 0.15 -0.04 2.97 2.81 1v95A20 CYS 77 HB3 -0.07 -0.01 -0.01 -0.04 2.97 2.84 1v95A20 THR 78 H -0.27 0.21 0.31 -0.55 8.28 7.98 1v95A20 THR 78 HA -0.05 0.25 1.03 -0.75 4.39 4.87 1v95A20 THR 78 HB -0.02 -0.08 0.21 -0.04 4.32 4.38 1v95A20 THR 78 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1v95A20 VAL 79 H -0.03 0.23 0.14 -0.55 8.24 8.02 1v95A20 VAL 79 HA -0.05 0.25 0.82 -0.75 4.13 4.40 1v95A20 VAL 79 HB -0.17 -0.02 0.14 -0.04 2.12 2.03 1v95A20 VAL 79 HG13 -0.24 0.01 -0.14 -0.04 0.97 0.56 1v95A20 VAL 79 HG23 -0.12 -0.03 -0.14 -0.04 0.95 0.62 1v95A20 ASN 80 H 0.00 0.60 0.39 -0.55 8.53 8.98 1v95A20 ASN 80 HA 0.03 0.20 1.14 -0.75 4.76 5.37 1v95A20 ASN 80 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 1v95A20 ASN 80 HB3 0.02 0.11 -0.06 -0.04 2.79 2.82 1v95A20 ASN 80 HD21 0.01 0.07 -0.07 -0.04 7.03 7.01 1v95A20 ASN 80 HD22 0.02 -0.08 -0.12 -0.04 7.74 7.52 1v95A20 ILE 81 H 0.01 0.34 0.28 -0.55 8.25 8.33 1v95A20 ILE 81 HA 0.21 0.22 0.91 -0.75 4.18 4.77 1v95A20 ILE 81 HB -0.06 -0.13 0.27 -0.04 1.89 1.92 1v95A20 ILE 81 HG12 -0.17 0.01 -0.00 -0.04 1.49 1.29 1v95A20 ILE 81 HG13 -0.22 -0.08 -0.07 -0.04 1.21 0.80 1v95A20 ILE 81 HG23 -0.25 -0.04 -0.09 -0.04 0.93 0.52 1v95A20 ILE 81 HD13 -0.22 -0.00 0.03 -0.04 0.88 0.64 1v95A20 MET 82 H 0.18 0.62 0.48 -0.55 8.47 9.21 1v95A20 MET 82 HA 0.05 0.11 0.95 -0.75 4.52 4.87 1v95A20 MET 82 HB2 0.12 0.11 0.17 -0.04 2.15 2.51 1v95A20 MET 82 HB3 0.08 -0.12 0.03 -0.04 2.03 1.98 1v95A20 MET 82 HG2 0.10 0.09 -0.32 -0.04 2.63 2.45 1v95A20 MET 82 HG3 0.06 0.04 -0.25 -0.04 2.56 2.37 1v95A20 MET 82 HE3 0.03 -0.02 -0.08 -0.04 2.10 2.00 1v95A20 PHE 83 H 0.20 0.00 0.24 -0.55 8.34 8.23 1v95A20 PHE 83 HA 0.08 0.15 0.78 -0.75 4.62 4.87 1v95A20 PHE 83 HB2 0.13 0.02 0.09 -0.04 3.15 3.35 1v95A20 PHE 83 HB3 0.11 0.01 0.15 -0.04 3.06 3.29 1v95A20 PHE 83 HD2 0.07 -0.02 -0.13 -0.04 7.28 7.16 1v95A20 PHE 83 HE2 0.35 -0.03 -0.09 -0.04 7.38 7.57 1v95A20 PHE 83 HZ 0.29 -0.03 -0.04 -0.04 7.32 7.49 1v95A20 GLY 84 H 0.30 0.07 0.11 -0.55 8.43 8.37 1v95A20 GLY 84 HA2 0.14 -0.01 0.29 -0.51 4.01 3.92 1v95A20 GLY 84 HA3 0.11 0.00 0.32 -0.51 4.01 3.94 1v95A20 THR 85 H -0.01 0.02 0.11 -0.55 8.28 7.85 1v95A20 THR 85 HA -0.02 0.06 0.34 -0.75 4.39 4.01 1v95A20 THR 85 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 1v95A20 THR 85 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 1v95A20 PRO 86 HA -0.06 0.18 0.45 -0.51 4.44 4.50 1v95A20 PRO 86 HB2 -0.02 -0.08 0.05 -0.04 2.28 2.19 1v95A20 PRO 86 HB3 -0.01 0.13 0.04 -0.04 2.02 2.14 1v95A20 PRO 86 HG2 -0.02 -0.06 0.11 -0.04 2.03 2.03 1v95A20 PRO 86 HG3 -0.01 0.04 0.05 -0.04 2.03 2.08 1v95A20 PRO 86 HD2 -0.02 -0.01 0.14 -0.04 3.68 3.75 1v95A20 PRO 86 HD3 -0.01 0.15 0.10 -0.04 3.65 3.85 1v95A20 GLN 87 H -0.06 0.27 0.24 -0.55 8.47 8.37 1v95A20 GLN 87 HA -0.11 0.16 0.97 -0.75 4.36 4.63 1v95A20 GLN 87 HB2 -0.04 0.10 0.10 -0.04 2.15 2.27 1v95A20 GLN 87 HB3 -0.16 -0.04 -0.05 -0.04 2.02 1.74 1v95A20 GLN 87 HG2 -0.08 0.05 -0.19 -0.04 2.40 2.14 1v95A20 GLN 87 HG3 -0.05 -0.01 -0.07 -0.04 2.39 2.22 1v95A20 GLN 87 HE21 -0.07 -0.01 -0.04 -0.04 6.97 6.82 1v95A20 GLN 87 HE22 -0.12 -0.02 -0.02 -0.04 7.69 7.49 1v95A20 GLU 88 H -0.13 0.20 0.10 -0.55 8.60 8.22 1v95A20 GLU 88 HA -0.03 0.17 0.89 -0.75 4.29 4.56 1v95A20 GLU 88 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.05 1v95A20 GLU 88 HB3 -0.06 -0.01 0.16 -0.04 1.99 2.03 1v95A20 GLU 88 HG2 -0.02 -0.00 -0.43 -0.04 2.34 1.85 1v95A20 GLU 88 HG3 -0.01 0.01 -0.10 -0.04 2.34 2.20 1v95A20 HIS 89 H 0.09 0.54 0.19 -0.55 8.41 8.68 1v95A20 HIS 89 HA -0.04 0.11 0.75 -0.75 4.63 4.69 1v95A20 HIS 89 HB2 -0.08 0.15 0.27 -0.04 3.26 3.56 1v95A20 HIS 89 HB3 -0.06 -0.02 -0.03 -0.04 3.20 3.05 1v95A20 HIS 89 HD2 -0.11 0.21 -0.02 -0.04 6.97 7.00 1v95A20 HIS 89 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.60 1v95A20 ARG 90 H -0.00 0.25 0.16 -0.55 8.46 8.31 1v95A20 ARG 90 HA 0.04 0.07 0.80 -0.75 4.34 4.49 1v95A20 ARG 90 HB2 -0.00 0.05 0.12 -0.04 1.90 2.02 1v95A20 ARG 90 HB3 0.02 -0.01 -0.06 -0.04 1.80 1.71 1v95A20 ARG 90 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.56 1v95A20 ARG 90 HG3 -0.00 0.04 -0.20 -0.04 1.67 1.47 1v95A20 ARG 90 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.16 1v95A20 ARG 90 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.12 1v95A20 ASN 91 H 0.07 0.06 0.01 -0.55 8.53 8.12 1v95A20 ASN 91 HA 0.07 -0.04 0.27 -0.75 4.76 4.31 1v95A20 ASN 91 HB2 0.01 0.11 -0.30 -0.04 2.88 2.66 1v95A20 ASN 91 HB3 -0.00 0.02 0.04 -0.04 2.79 2.80 1v95A20 ASN 91 HD21 -0.03 0.04 -0.07 -0.04 7.03 6.93 1v95A20 ASN 91 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.56 1v95A20 MET 92 H -0.00 0.27 0.12 -0.55 8.47 8.31 1v95A20 MET 92 HA -0.00 0.24 0.85 -0.75 4.52 4.86 1v95A20 MET 92 HB2 -0.04 0.07 -0.01 -0.04 2.15 2.14 1v95A20 MET 92 HB3 -0.05 -0.02 -0.12 -0.04 2.03 1.79 1v95A20 MET 92 HG2 0.03 0.25 -0.37 -0.04 2.63 2.51 1v95A20 MET 92 HG3 -0.01 -0.06 -0.16 -0.04 2.56 2.29 1v95A20 MET 92 HE3 -0.17 -0.01 -0.20 -0.04 2.10 1.68 1v95A20 PRO 93 HA 0.01 0.22 0.62 -0.51 4.44 4.79 1v95A20 PRO 93 HB2 -0.00 -0.12 0.02 -0.04 2.28 2.14 1v95A20 PRO 93 HB3 0.01 0.14 0.10 -0.04 2.02 2.23 1v95A20 PRO 93 HG2 -0.01 -0.08 0.12 -0.04 2.03 2.01 1v95A20 PRO 93 HG3 -0.00 0.13 0.08 -0.04 2.03 2.20 1v95A20 PRO 93 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 1v95A20 PRO 93 HD3 -0.00 0.27 0.18 -0.04 3.65 4.05 1v95A20 GLN 94 H 0.00 0.37 0.27 -0.55 8.47 8.56 1v95A20 GLN 94 HA -0.05 0.08 0.34 -0.75 4.36 3.98 1v95A20 GLN 94 HB2 -0.01 0.06 0.25 -0.04 2.15 2.40 1v95A20 GLN 94 HB3 -0.04 0.01 0.05 -0.04 2.02 2.01 1v95A20 GLN 94 HG2 -0.09 -0.02 0.01 -0.04 2.40 2.26 1v95A20 GLN 94 HG3 -0.07 -0.02 0.08 -0.04 2.39 2.33 1v95A20 GLN 94 HE21 -0.30 -0.11 -0.01 -0.04 6.97 6.52 1v95A20 GLN 94 HE22 -0.24 -0.00 0.01 -0.04 7.69 7.41 1v95A20 ALA 95 H -0.02 0.14 -0.06 -0.55 8.40 7.92 1v95A20 ALA 95 HA -0.02 0.10 0.34 -0.75 4.34 4.00 1v95A20 ALA 95 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1v95A20 ASP 96 H -0.02 0.08 -0.15 -0.55 8.40 7.76 1v95A20 ASP 96 HA -0.03 0.01 0.36 -0.75 4.63 4.22 1v95A20 ASP 96 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.75 1v95A20 ASP 96 HB3 -0.03 0.15 0.12 -0.04 2.70 2.89 1v95A20 ALA 97 H -0.05 0.90 -0.26 -0.55 8.40 8.44 1v95A20 ALA 97 HA -0.12 -0.05 0.37 -0.75 4.34 3.78 1v95A20 ALA 97 HB3 -0.08 -0.02 -0.07 -0.04 1.41 1.20 1v95A20 MET 98 H -0.05 0.72 -0.03 -0.55 8.47 8.57 1v95A20 MET 98 HA -0.05 0.03 0.47 -0.75 4.52 4.22 1v95A20 MET 98 HB2 -0.03 0.13 0.16 -0.04 2.15 2.36 1v95A20 MET 98 HB3 -0.03 -0.02 0.00 -0.04 2.03 1.95 1v95A20 MET 98 HG2 -0.05 0.14 -0.20 -0.04 2.63 2.48 1v95A20 MET 98 HG3 -0.04 -0.07 -0.12 -0.04 2.56 2.30 1v95A20 MET 98 HE3 -0.07 0.01 -0.15 -0.04 2.10 1.85 1v95A20 VAL 99 H -0.04 0.47 -0.07 -0.55 8.24 8.05 1v95A20 VAL 99 HA -0.01 0.10 0.58 -0.75 4.13 4.05 1v95A20 VAL 99 HB -0.02 0.02 0.06 -0.04 2.12 2.13 1v95A20 VAL 99 HG13 -0.03 0.04 -0.04 -0.04 0.97 0.90 1v95A20 VAL 99 HG23 -0.00 -0.00 0.00 -0.04 0.95 0.90 1v95A20 LEU 100 H -0.09 0.94 0.10 -0.55 8.37 8.78 1v95A20 LEU 100 HA -0.10 0.02 0.46 -0.75 4.35 3.98 1v95A20 LEU 100 HB2 -0.19 -0.04 0.09 -0.04 1.64 1.46 1v95A20 LEU 100 HB3 -0.20 0.11 0.15 -0.04 1.64 1.66 1v95A20 LEU 100 HG -0.36 -0.04 -0.09 -0.04 1.64 1.10 1v95A20 LEU 100 HD13 -0.89 -0.00 -0.01 -0.04 0.93 -0.01 1v95A20 LEU 100 HD23 -0.41 0.01 -0.10 -0.04 0.89 0.35 1v95A20 VAL 101 H -0.09 0.35 -0.43 -0.55 8.24 7.51 1v95A20 VAL 101 HA -0.17 0.07 0.58 -0.75 4.13 3.85 1v95A20 VAL 101 HB -0.11 0.24 0.12 -0.04 2.12 2.34 1v95A20 VAL 101 HG13 -0.03 -0.00 -0.02 -0.04 0.97 0.88 1v95A20 VAL 101 HG23 0.06 -0.02 -0.07 -0.04 0.95 0.88 1v95A20 ALA 102 H 0.01 0.61 -0.10 -0.55 8.40 8.37 1v95A20 ALA 102 HA 0.16 0.04 0.38 -0.75 4.34 4.17 1v95A20 ALA 102 HB3 0.05 -0.01 0.17 -0.04 1.41 1.58 1v95A20 ARG 103 H 0.04 0.45 -0.49 -0.55 8.46 7.91 1v95A20 ARG 103 HA 0.07 0.06 0.50 -0.75 4.34 4.22 1v95A20 ARG 103 HB2 0.01 0.01 0.22 -0.04 1.90 2.10 1v95A20 ARG 103 HB3 0.04 -0.07 -0.01 -0.04 1.80 1.71 1v95A20 ARG 103 HG2 0.03 -0.08 0.02 -0.04 1.67 1.61 1v95A20 ARG 103 HG3 0.00 -0.06 -0.04 -0.04 1.67 1.53 1v95A20 ARG 103 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1v95A20 ARG 103 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 1v95A20 ASN 104 H 0.04 0.47 -0.01 -0.55 8.53 8.49 1v95A20 ASN 104 HA 0.17 -0.03 0.34 -0.75 4.76 4.48 1v95A20 ASN 104 HB2 -0.07 0.17 0.26 -0.04 2.88 3.21 1v95A20 ASN 104 HB3 0.37 -0.04 -0.01 -0.04 2.79 3.06 1v95A20 ASN 104 HD21 -0.10 0.62 0.34 -0.04 7.03 7.85 1v95A20 ASN 104 HD22 -0.09 -0.12 0.09 -0.04 7.74 7.58 1v95A20 TYR 105 H 0.40 0.66 -0.29 -0.55 8.29 8.50 1v95A20 TYR 105 HA 0.30 -0.06 0.31 -0.75 4.56 4.35 1v95A20 TYR 105 HB2 0.22 0.03 0.06 -0.04 3.06 3.32 1v95A20 TYR 105 HB3 0.13 0.09 0.04 -0.04 2.98 3.20 1v95A20 TYR 105 HD2 0.07 0.02 -0.00 -0.04 7.15 7.19 1v95A20 TYR 105 HE2 0.07 0.02 -0.04 -0.04 6.85 6.85 1v95A20 GLU 106 H 0.14 0.44 -0.26 -0.55 8.60 8.38 1v95A20 GLU 106 HA -0.31 -0.02 0.36 -0.75 4.29 3.57 1v95A20 GLU 106 HB2 0.04 0.22 0.24 -0.04 2.09 2.54 1v95A20 GLU 106 HB3 -0.02 -0.10 0.04 -0.04 1.99 1.86 1v95A20 GLU 106 HG2 0.03 -0.01 0.15 -0.04 2.34 2.46 1v95A20 GLU 106 HG3 0.07 0.08 0.17 -0.04 2.34 2.61 1v95A20 ARG 107 H 0.09 0.37 -0.12 -0.55 8.46 8.24 1v95A20 ARG 107 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 1v95A20 ARG 107 HB2 0.12 0.04 0.14 -0.04 1.90 2.16 1v95A20 ARG 107 HB3 0.18 0.01 0.02 -0.04 1.80 1.97 1v95A20 ARG 107 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 1v95A20 ARG 107 HG3 0.07 -0.02 0.01 -0.04 1.67 1.68 1v95A20 ARG 107 HD2 0.12 0.01 -0.06 -0.04 3.22 3.24 1v95A20 ARG 107 HD3 0.05 -0.02 -0.07 -0.04 3.22 3.14 1v95A20 TYR 108 H 0.30 0.95 0.10 -0.55 8.29 9.08 1v95A20 TYR 108 HA -0.34 -0.05 0.32 -0.75 4.56 3.74 1v95A20 TYR 108 HB2 0.19 -0.06 0.00 -0.04 3.06 3.15 1v95A20 TYR 108 HB3 0.07 0.17 0.18 -0.04 2.98 3.37 1v95A20 TYR 108 HD2 -0.99 0.02 -0.00 -0.04 7.15 6.14 1v95A20 TYR 108 HE2 -0.20 0.01 -0.01 -0.04 6.85 6.62 1v95A20 LYS 109 H -0.09 0.85 -0.19 -0.55 8.42 8.43 1v95A20 LYS 109 HA -0.52 -0.04 0.49 -0.75 4.32 3.50 1v95A20 LYS 109 HB2 -0.37 0.25 0.15 -0.04 1.87 1.86 1v95A20 LYS 109 HB3 -0.23 -0.02 0.03 -0.04 1.79 1.53 1v95A20 LYS 109 HG2 -0.14 -0.08 0.09 -0.04 1.46 1.29 1v95A20 LYS 109 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 1v95A20 LYS 109 HD2 -0.09 -0.04 0.02 -0.04 1.69 1.53 1v95A20 LYS 109 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1v95A20 LYS 109 HE2 -0.59 0.03 -0.03 -0.04 2.99 2.36 1v95A20 LYS 109 HE3 -0.26 0.03 0.02 -0.04 2.99 2.74 1v95A20 ASN 110 H -0.15 0.52 0.02 -0.55 8.53 8.37 1v95A20 ASN 110 HA -0.11 -0.06 0.35 -0.75 4.76 4.18 1v95A20 ASN 110 HB2 -0.06 0.14 0.15 -0.04 2.88 3.07 1v95A20 ASN 110 HB3 -0.06 -0.12 0.10 -0.04 2.79 2.68 1v95A20 ASN 110 HD21 -0.02 -0.07 0.03 -0.04 7.03 6.94 1v95A20 ASN 110 HD22 -0.03 -0.06 -0.10 -0.04 7.74 7.51 1v95A20 GLU 111 H -0.23 0.42 -0.64 -0.55 8.60 7.60 1v95A20 GLU 111 HA -0.12 0.04 0.73 -0.75 4.29 4.19 1v95A20 GLU 111 HB2 -0.27 0.14 0.08 -0.04 2.09 2.00 1v95A20 GLU 111 HB3 -0.13 -0.08 0.04 -0.04 1.99 1.78 1v95A20 GLU 111 HG2 -0.04 -0.03 -0.09 -0.04 2.34 2.14 1v95A20 GLU 111 HG3 -0.03 0.07 -0.13 -0.04 2.34 2.21 1v95A20 CYS 112 H -0.46 0.29 0.14 -0.55 8.50 7.93 1v95A20 CYS 112 HA -0.35 0.01 0.51 -0.75 4.58 4.00 1v95A20 CYS 112 HB2 -1.20 0.02 0.06 -0.04 2.97 1.81 1v95A20 CYS 112 HB3 -0.47 -0.12 0.28 -0.04 2.97 2.62 1v95A20 ARG 113 H -0.22 0.38 0.17 -0.55 8.46 8.23 1v95A20 ARG 113 HA -0.10 -0.03 0.33 -0.75 4.34 3.78 1v95A20 ARG 113 HB2 -0.12 -0.03 0.07 -0.04 1.90 1.78 1v95A20 ARG 113 HB3 -0.10 -0.07 -0.03 -0.04 1.80 1.56 1v95A20 ARG 113 HG2 -0.06 -0.01 0.03 -0.04 1.67 1.58 1v95A20 ARG 113 HG3 -0.06 -0.07 -0.03 -0.04 1.67 1.48 1v95A20 ARG 113 HD2 -0.06 -0.07 -0.38 -0.04 3.22 2.67 1v95A20 ARG 113 HD3 -0.05 0.18 -0.24 -0.04 3.22 3.07 1v95A20 GLU 114 H -0.11 0.16 -0.36 -0.55 8.60 7.75 1v95A20 GLU 114 HA -0.07 -0.00 0.30 -0.75 4.29 3.77 1v95A20 GLU 114 HB2 -0.09 0.33 -0.50 -0.04 2.09 1.79 1v95A20 GLU 114 HB3 -0.06 -0.09 -0.08 -0.04 1.99 1.73 1v95A20 GLU 114 HG2 -0.04 -0.09 -0.11 -0.04 2.34 2.06 1v95A20 GLU 114 HG3 -0.05 -0.14 0.02 -0.04 2.34 2.13 1v95A20 LYS 115 H -0.04 0.10 0.08 -0.55 8.42 8.00 1v95A20 LYS 115 HA -0.03 0.04 0.33 -0.75 4.32 3.90 1v95A20 LYS 115 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.90 1v95A20 LYS 115 HB3 -0.02 0.02 0.01 -0.04 1.79 1.75 1v95A20 LYS 115 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.44 1v95A20 LYS 115 HG3 -0.03 -0.00 0.06 -0.04 1.46 1.45 1v95A20 LYS 115 HD2 -0.02 0.00 0.06 -0.04 1.69 1.69 1v95A20 LYS 115 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1v95A20 LYS 115 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1v95A20 LYS 115 HE3 -0.03 0.03 0.03 -0.04 2.99 2.99 1v95A20 GLU 116 H -0.03 0.05 -0.29 -0.55 8.60 7.78 1v95A20 GLU 116 HA -0.03 0.17 0.69 -0.75 4.29 4.38 1v95A20 GLU 116 HB2 -0.02 -0.12 -0.02 -0.04 2.09 1.89 1v95A20 GLU 116 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 1v95A20 GLU 116 HG2 -0.02 0.07 0.13 -0.04 2.34 2.48 1v95A20 GLU 116 HG3 -0.02 0.01 -0.35 -0.04 2.34 1.94 1v95A20 ARG 117 H -0.03 0.19 0.06 -0.55 8.46 8.14 1v95A20 ARG 117 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1v95A20 ARG 117 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 1v95A20 ARG 117 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.82 1v95A20 ARG 117 HG2 -0.04 0.16 0.17 -0.04 1.67 1.92 1v95A20 ARG 117 HG3 -0.03 -0.05 0.12 -0.04 1.67 1.67 1v95A20 ARG 117 HD2 -0.03 -0.05 0.08 -0.04 3.22 3.17 1v95A20 ARG 117 HD3 -0.04 0.14 0.08 -0.04 3.22 3.36 1v95A20 GLU 118 H -0.02 0.05 0.20 -0.55 8.60 8.28 1v95A20 GLU 118 HA -0.01 0.08 0.40 -0.75 4.29 4.01 1v95A20 GLU 118 HB2 -0.01 0.05 0.20 -0.04 2.09 2.28 1v95A20 GLU 118 HB3 -0.01 -0.11 0.03 -0.04 1.99 1.86 1v95A20 GLU 118 HG2 -0.01 -0.11 0.13 -0.04 2.34 2.31 1v95A20 GLU 118 HG3 -0.01 0.05 0.10 -0.04 2.34 2.44 1v95A20 GLU 119 H -0.01 0.09 0.11 -0.55 8.60 8.24 1v95A20 GLU 119 HA -0.01 0.30 0.85 -0.75 4.29 4.68 1v95A20 GLU 119 HB2 -0.01 0.00 0.14 -0.04 2.09 2.19 1v95A20 GLU 119 HB3 -0.01 0.07 0.04 -0.04 1.99 2.05 1v95A20 GLU 119 HG2 -0.00 -0.04 -0.10 -0.04 2.34 2.16 1v95A20 GLU 119 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1v95A20 ILE 120 H -0.01 0.10 -0.49 -0.55 8.25 7.30 1v95A20 ILE 120 HA -0.00 -0.05 0.32 -0.75 4.18 3.69 1v95A20 ILE 120 HB -0.00 0.05 0.04 -0.04 1.89 1.94 1v95A20 ILE 120 HG12 -0.00 -0.06 0.01 -0.04 1.49 1.40 1v95A20 ILE 120 HG13 -0.00 0.05 0.01 -0.04 1.21 1.23 1v95A20 ILE 120 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 1v95A20 ILE 120 HD13 0.00 -0.00 0.00 -0.04 0.88 0.84 1v95A20 ALA 121 H -0.00 0.09 0.09 -0.55 8.40 8.04 1v95A20 ALA 121 HA -0.00 0.19 0.93 -0.75 4.34 4.70 1v95A20 ALA 121 HB3 -0.00 0.03 0.16 -0.04 1.41 1.55 1v95A20 ARG 122 H -0.00 0.25 -0.29 -0.55 8.46 7.87 1v95A20 ARG 122 HA 0.00 0.07 0.48 -0.75 4.34 4.13 1v95A20 ARG 122 HB2 0.00 0.16 -0.07 -0.04 1.90 1.94 1v95A20 ARG 122 HB3 0.00 -0.06 -0.02 -0.04 1.80 1.68 1v95A20 ARG 122 HG2 0.00 -0.02 -0.23 -0.04 1.67 1.38 1v95A20 ARG 122 HG3 0.00 0.04 -0.00 -0.04 1.67 1.67 1v95A20 ARG 122 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1v95A20 ARG 122 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1v95A20 GLN 123 H 0.00 0.22 0.14 -0.55 8.47 8.28 1v95A20 GLN 123 HA 0.00 0.24 0.94 -0.75 4.36 4.79 1v95A20 GLN 123 HB2 0.00 0.03 -0.10 -0.04 2.15 2.03 1v95A20 GLN 123 HB3 0.00 0.02 0.00 -0.04 2.02 2.00 1v95A20 GLN 123 HG2 0.00 -0.11 0.05 -0.04 2.40 2.30 1v95A20 GLN 123 HG3 0.00 0.02 0.11 -0.04 2.39 2.48 1v95A20 GLN 123 HE21 0.00 -0.06 0.03 -0.04 6.97 6.91 1v95A20 GLN 123 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1v95A20 ALA 124 H 0.00 0.13 -0.00 -0.55 8.40 7.98 1v95A20 ALA 124 HA 0.00 0.07 0.35 -0.75 4.34 4.01 1v95A20 ALA 124 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 1v95A20 SER 125 H 0.00 0.15 0.11 -0.55 8.46 8.18 1v95A20 SER 125 HA 0.00 0.20 0.93 -0.75 4.49 4.86 1v95A20 SER 125 HB2 0.00 -0.06 0.15 -0.04 3.95 4.00 1v95A20 SER 125 HB3 0.00 0.04 -0.00 -0.04 3.93 3.93 1v95A20 GLY 126 H 0.00 0.29 0.18 -0.55 8.43 8.36 1v95A20 GLY 126 HA2 0.00 0.05 0.41 -0.51 4.01 3.95 1v95A20 GLY 126 HA3 0.00 0.10 0.31 -0.51 4.01 3.91 1v95A20 PRO 127 HA 0.00 0.04 0.56 -0.51 4.44 4.53 1v95A20 PRO 127 HB2 0.00 0.17 -0.01 -0.04 2.28 2.41 1v95A20 PRO 127 HB3 0.00 -0.03 0.10 -0.04 2.02 2.06 1v95A20 PRO 127 HG2 0.00 0.12 0.03 -0.04 2.03 2.14 1v95A20 PRO 127 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1v95A20 PRO 127 HD2 0.00 0.14 0.18 -0.04 3.68 3.96 1v95A20 PRO 127 HD3 0.00 0.09 0.17 -0.04 3.65 3.88 1v95A20 SER 128 H 0.00 0.02 0.18 -0.55 8.46 8.12 1v95A20 SER 128 HA 0.00 0.19 0.60 -0.75 4.49 4.53 1v95A20 SER 128 HB2 0.00 -0.04 0.19 -0.04 3.95 4.06 1v95A20 SER 128 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 1v95A20 SER 129 H 0.00 -0.00 0.10 -0.55 8.46 8.02 1v95A20 SER 129 HA 0.00 0.09 0.54 -0.75 4.49 4.37 1v95A20 SER 129 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 1v95A20 SER 129 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 1v95A20 GLY 130 H 0.00 0.09 0.06 -0.55 8.43 8.03 1v95A20 GLY 130 HA2 0.00 0.02 0.14 -0.51 4.01 3.66 1v95A20 GLY 130 HA3 0.00 0.25 0.65 -0.51 4.01 4.40