============================================================================= 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. PHE 13 1.000 -18.822 8.023 -14.466 -99.200 -91.000 TYR 26 0.840 -16.302 -2.577 -6.833 -99.200 -91.000 TYR 34 0.840 -1.924 10.677 -18.681 -99.200 -91.000 HIS 41 0.900 8.609 12.805 -19.173 -99.200 -91.000 TYR 56 0.840 -11.205 11.434 -9.822 -99.200 -91.000 TYR 61 0.840 -8.445 16.245 -11.155 -99.200 -91.000 HIS 64 0.900 -7.898 15.447 0.541 -99.200 -91.000 PHE 68 1.000 -3.159 9.387 1.005 -99.200 -91.000 PHE 73 1.000 2.980 -5.008 9.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gvbB1 MET 1 HA 0.02 -0.07 0.19 -0.75 4.52 3.90 2gvbB1 MET 1 HB2 -0.01 0.02 0.03 -0.04 2.15 2.15 2gvbB1 MET 1 HB3 0.01 -0.02 0.07 -0.04 2.03 2.05 2gvbB1 MET 1 HG2 0.02 -0.08 -0.55 -0.04 2.63 1.98 2gvbB1 MET 1 HG3 -0.00 0.04 -0.15 -0.04 2.56 2.41 2gvbB1 MET 1 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.03 2gvbB1 ILE 2 H 0.05 0.13 0.02 -0.55 8.25 7.90 2gvbB1 ILE 2 HA 0.05 0.08 0.59 -0.75 4.18 4.14 2gvbB1 ILE 2 HB 0.09 -0.17 0.29 -0.04 1.89 2.06 2gvbB1 ILE 2 HG12 0.08 0.06 0.01 -0.04 1.49 1.60 2gvbB1 ILE 2 HG13 0.08 -0.02 0.05 -0.04 1.21 1.29 2gvbB1 ILE 2 HG23 0.06 0.02 0.05 -0.04 0.93 1.02 2gvbB1 ILE 2 HD13 0.23 0.00 -0.06 -0.04 0.88 1.02 2gvbB1 LYS 3 H 0.04 0.42 0.25 -0.55 8.42 8.57 2gvbB1 LYS 3 HA 0.06 0.36 0.63 -0.75 4.32 4.61 2gvbB1 LYS 3 HB2 0.03 -0.03 0.20 -0.04 1.87 2.03 2gvbB1 LYS 3 HB3 0.05 -0.08 0.17 -0.04 1.79 1.89 2gvbB1 LYS 3 HG2 0.03 0.03 0.13 -0.04 1.46 1.61 2gvbB1 LYS 3 HG3 0.02 0.03 0.02 -0.04 1.46 1.50 2gvbB1 LYS 3 HD2 0.01 0.04 0.05 -0.04 1.69 1.76 2gvbB1 LYS 3 HD3 0.02 -0.04 0.06 -0.04 1.68 1.67 2gvbB1 LYS 3 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2gvbB1 LYS 3 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2gvbB1 VAL 4 H 0.09 0.22 0.37 -0.55 8.24 8.38 2gvbB1 VAL 4 HA 0.09 0.06 0.67 -0.75 4.13 4.20 2gvbB1 VAL 4 HB 0.05 0.10 0.13 -0.04 2.12 2.36 2gvbB1 VAL 4 HG13 0.14 0.03 -0.44 -0.04 0.97 0.65 2gvbB1 VAL 4 HG23 0.01 0.00 -0.44 -0.04 0.95 0.48 2gvbB1 GLU 5 H 0.15 0.71 0.34 -0.55 8.60 9.25 2gvbB1 GLU 5 HA 0.21 0.29 1.05 -0.75 4.29 5.09 2gvbB1 GLU 5 HB2 0.07 -0.04 0.15 -0.04 2.09 2.24 2gvbB1 GLU 5 HB3 0.07 0.04 -0.10 -0.04 1.99 1.96 2gvbB1 GLU 5 HG2 0.08 0.05 -0.08 -0.04 2.34 2.35 2gvbB1 GLU 5 HG3 0.08 -0.08 -0.21 -0.04 2.34 2.08 2gvbB1 ILE 6 H 0.23 0.56 0.16 -0.55 8.25 8.64 2gvbB1 ILE 6 HA 0.03 -0.15 0.61 -0.75 4.18 3.91 2gvbB1 ILE 6 HB -0.10 0.04 0.23 -0.04 1.89 2.01 2gvbB1 ILE 6 HG12 -0.19 0.22 0.15 -0.04 1.49 1.63 2gvbB1 ILE 6 HG13 -0.25 -0.23 0.21 -0.04 1.21 0.89 2gvbB1 ILE 6 HG23 0.06 0.05 -0.16 -0.04 0.93 0.83 2gvbB1 ILE 6 HD13 -1.36 -0.04 -0.10 -0.04 0.88 -0.67 2gvbB1 LYS 7 H 0.30 0.09 0.18 -0.55 8.42 8.43 2gvbB1 LYS 7 HA 0.06 0.06 0.23 -0.75 4.32 3.92 2gvbB1 LYS 7 HB2 0.35 0.01 0.04 -0.04 1.87 2.23 2gvbB1 LYS 7 HB3 0.12 -0.21 0.01 -0.04 1.79 1.67 2gvbB1 LYS 7 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 2gvbB1 LYS 7 HG3 -0.07 0.01 0.06 -0.04 1.46 1.42 2gvbB1 LYS 7 HD2 0.11 0.06 0.03 -0.04 1.69 1.85 2gvbB1 LYS 7 HD3 -1.07 -0.02 0.01 -0.04 1.68 0.56 2gvbB1 LYS 7 HE2 -0.24 -0.01 -0.02 -0.04 2.99 2.67 2gvbB1 LYS 7 HE3 -0.14 -0.01 -0.00 -0.04 2.99 2.80 2gvbB1 PRO 8 HA 0.04 0.21 0.47 -0.51 4.44 4.65 2gvbB1 PRO 8 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 2gvbB1 PRO 8 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2gvbB1 PRO 8 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 2gvbB1 PRO 8 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2gvbB1 PRO 8 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 2gvbB1 PRO 8 HD3 0.01 0.17 0.16 -0.04 3.65 3.96 2gvbB1 SER 9 H 0.05 0.10 -0.19 -0.55 8.46 7.88 2gvbB1 SER 9 HA 0.02 0.18 0.60 -0.75 4.49 4.54 2gvbB1 SER 9 HB2 0.05 -0.05 0.04 -0.04 3.95 3.95 2gvbB1 SER 9 HB3 0.04 0.03 0.00 -0.04 3.93 3.97 2gvbB1 GLN 10 H 0.06 0.20 -0.92 -0.55 8.47 7.26 2gvbB1 GLN 10 HA 0.02 0.21 0.77 -0.75 4.36 4.61 2gvbB1 GLN 10 HB2 0.04 0.08 -0.11 -0.04 2.15 2.13 2gvbB1 GLN 10 HB3 -0.01 -0.06 -0.03 -0.04 2.02 1.88 2gvbB1 GLN 10 HG2 0.11 -0.21 -0.37 -0.04 2.40 1.89 2gvbB1 GLN 10 HG3 0.12 -0.06 -0.16 -0.04 2.39 2.25 2gvbB1 GLN 10 HE21 0.03 -0.04 -0.12 -0.04 6.97 6.80 2gvbB1 GLN 10 HE22 -0.01 0.04 -0.11 -0.04 7.69 7.57 2gvbB1 ALA 11 H 0.02 0.15 -0.48 -0.55 8.40 7.55 2gvbB1 ALA 11 HA 0.07 0.51 0.56 -0.75 4.34 4.73 2gvbB1 ALA 11 HB3 0.04 -0.02 -0.01 -0.04 1.41 1.38 2gvbB1 GLN 12 H -0.00 0.12 -0.36 -0.55 8.47 7.68 2gvbB1 GLN 12 HA -0.17 0.10 0.81 -0.75 4.36 4.35 2gvbB1 GLN 12 HB2 -0.10 -0.05 -0.04 -0.04 2.15 1.92 2gvbB1 GLN 12 HB3 -0.26 0.10 -0.05 -0.04 2.02 1.77 2gvbB1 GLN 12 HG2 -0.22 -0.01 0.04 -0.04 2.40 2.17 2gvbB1 GLN 12 HG3 -0.08 0.05 -0.40 -0.04 2.39 1.92 2gvbB1 GLN 12 HE21 -0.21 0.01 -0.00 -0.04 6.97 6.73 2gvbB1 GLN 12 HE22 -0.10 -0.04 -0.02 -0.04 7.69 7.50 2gvbB1 PHE 13 H -0.69 0.04 0.08 -0.55 8.34 7.22 2gvbB1 PHE 13 HA 0.04 0.30 0.69 -0.75 4.62 4.90 2gvbB1 PHE 13 HB2 0.04 -0.08 -0.23 -0.04 3.15 2.84 2gvbB1 PHE 13 HB3 0.05 -0.07 -0.25 -0.04 3.06 2.75 2gvbB1 PHE 13 HD2 0.01 -0.05 -0.25 -0.04 7.28 6.96 2gvbB1 PHE 13 HE2 0.00 -0.05 0.02 -0.04 7.38 7.31 2gvbB1 PHE 13 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.25 2gvbB1 THR 14 H 0.25 0.52 0.39 -0.55 8.28 8.89 2gvbB1 THR 14 HA 0.10 0.15 0.85 -0.75 4.39 4.74 2gvbB1 THR 14 HB 0.07 -0.02 0.00 -0.04 4.32 4.32 2gvbB1 THR 14 HG23 0.04 0.01 -0.08 -0.04 1.22 1.14 2gvbB1 THR 15 H 0.11 0.15 0.11 -0.55 8.28 8.10 2gvbB1 THR 15 HA 0.11 0.32 0.64 -0.75 4.39 4.71 2gvbB1 THR 15 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 2gvbB1 THR 15 HG23 0.07 0.01 -0.16 -0.04 1.22 1.10 2gvbB1 ARG 16 H 0.07 0.50 0.28 -0.55 8.46 8.76 2gvbB1 ARG 16 HA 0.02 0.14 0.89 -0.75 4.34 4.63 2gvbB1 ARG 16 HB2 0.04 0.01 -0.01 -0.04 1.90 1.90 2gvbB1 ARG 16 HB3 0.00 0.05 -0.09 -0.04 1.80 1.72 2gvbB1 ARG 16 HG2 0.03 0.10 -0.32 -0.04 1.67 1.44 2gvbB1 ARG 16 HG3 0.02 -0.01 -0.13 -0.04 1.67 1.52 2gvbB1 ARG 16 HD2 -0.00 0.00 0.03 -0.04 3.22 3.20 2gvbB1 ARG 16 HD3 0.01 0.01 0.05 -0.04 3.22 3.24 2gvbB1 SER 17 H -0.02 0.12 0.10 -0.55 8.46 8.11 2gvbB1 SER 17 HA -0.07 0.00 0.33 -0.75 4.49 4.00 2gvbB1 SER 17 HB2 -0.04 -0.03 0.17 -0.04 3.95 4.01 2gvbB1 SER 17 HB3 -0.08 0.01 0.06 -0.04 3.93 3.88 2gvbB1 GLY 18 H -0.28 0.68 0.57 -0.55 8.43 8.86 2gvbB1 GLY 18 HA2 -0.36 0.14 0.86 -0.51 4.01 4.14 2gvbB1 GLY 18 HA3 -1.03 -0.04 0.44 -0.51 4.01 2.87 2gvbB1 VAL 19 H -0.46 0.26 0.14 -0.55 8.24 7.62 2gvbB1 VAL 19 HA -0.26 0.18 1.04 -0.75 4.13 4.33 2gvbB1 VAL 19 HB -0.06 0.02 0.04 -0.04 2.12 2.08 2gvbB1 VAL 19 HG13 -0.04 -0.06 -0.17 -0.04 0.97 0.65 2gvbB1 VAL 19 HG23 -0.15 0.06 -0.36 -0.04 0.95 0.46 2gvbB1 SER 20 H 0.33 0.34 0.20 -0.55 8.46 8.78 2gvbB1 SER 20 HA 0.33 0.09 0.39 -0.75 4.49 4.54 2gvbB1 SER 20 HB2 0.16 -0.07 0.25 -0.04 3.95 4.24 2gvbB1 SER 20 HB3 0.08 0.07 0.10 -0.04 3.93 4.14 2gvbB1 ARG 21 H 0.07 -0.09 -0.01 -0.55 8.46 7.88 2gvbB1 ARG 21 HA 0.04 0.26 0.65 -0.75 4.34 4.54 2gvbB1 ARG 21 HB2 0.03 -0.06 0.05 -0.04 1.90 1.89 2gvbB1 ARG 21 HB3 0.03 0.04 0.17 -0.04 1.80 1.99 2gvbB1 ARG 21 HG2 0.04 0.08 0.07 -0.04 1.67 1.81 2gvbB1 ARG 21 HG3 0.05 -0.02 -0.70 -0.04 1.67 0.96 2gvbB1 ARG 21 HD2 0.03 0.04 -0.02 -0.04 3.22 3.22 2gvbB1 ARG 21 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.09 2gvbB1 GLN 22 H 0.02 0.16 -0.15 -0.55 8.47 7.96 2gvbB1 GLN 22 HA 0.00 0.03 0.22 -0.75 4.36 3.86 2gvbB1 GLN 22 HB2 0.01 0.23 0.31 -0.04 2.15 2.66 2gvbB1 GLN 22 HB3 0.01 -0.02 0.15 -0.04 2.02 2.11 2gvbB1 GLN 22 HG2 0.01 -0.04 -0.23 -0.04 2.40 2.09 2gvbB1 GLN 22 HG3 0.01 0.08 -0.62 -0.04 2.39 1.81 2gvbB1 GLN 22 HE21 0.01 0.05 -0.02 -0.04 6.97 6.96 2gvbB1 GLN 22 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2gvbB1 GLY 23 H 0.03 -0.24 -0.25 -0.55 8.43 7.43 2gvbB1 GLY 23 HA2 0.02 0.27 0.84 -0.51 4.01 4.63 2gvbB1 GLY 23 HA3 0.03 -0.01 0.23 -0.51 4.01 3.74 2gvbB1 LYS 24 H 0.05 -0.06 0.15 -0.55 8.42 8.00 2gvbB1 LYS 24 HA 0.01 0.22 0.61 -0.75 4.32 4.41 2gvbB1 LYS 24 HB2 0.06 -0.05 -0.13 -0.04 1.87 1.70 2gvbB1 LYS 24 HB3 0.03 0.09 0.06 -0.04 1.79 1.93 2gvbB1 LYS 24 HG2 0.02 0.27 -0.37 -0.04 1.46 1.34 2gvbB1 LYS 24 HG3 0.04 -0.29 -0.57 -0.04 1.46 0.60 2gvbB1 LYS 24 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 2gvbB1 LYS 24 HD3 0.03 0.04 -0.07 -0.04 1.68 1.64 2gvbB1 LYS 24 HE2 0.02 0.07 -0.07 -0.04 2.99 2.97 2gvbB1 LYS 24 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2gvbB1 PRO 25 HA -0.13 0.19 0.68 -0.51 4.44 4.67 2gvbB1 PRO 25 HB2 -0.05 0.02 0.03 -0.04 2.28 2.23 2gvbB1 PRO 25 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 2gvbB1 PRO 25 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 2gvbB1 PRO 25 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 2gvbB1 PRO 25 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 2gvbB1 PRO 25 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 2gvbB1 TYR 26 H -0.43 0.68 0.34 -0.55 8.29 8.33 2gvbB1 TYR 26 HA -0.00 0.18 0.92 -0.75 4.56 4.91 2gvbB1 TYR 26 HB2 -0.01 0.02 -0.03 -0.04 3.06 3.00 2gvbB1 TYR 26 HB3 -0.00 -0.00 -0.07 -0.04 2.98 2.86 2gvbB1 TYR 26 HD2 -0.00 -0.10 -0.27 -0.04 7.15 6.74 2gvbB1 TYR 26 HE2 0.00 0.12 -0.41 -0.04 6.85 6.52 2gvbB1 SER 27 H 0.14 0.19 0.07 -0.55 8.46 8.31 2gvbB1 SER 27 HA 0.06 0.24 0.77 -0.75 4.49 4.81 2gvbB1 SER 27 HB2 0.06 -0.01 0.21 -0.04 3.95 4.17 2gvbB1 SER 27 HB3 0.05 0.02 -0.05 -0.04 3.93 3.91 2gvbB1 LEU 28 H 0.40 0.27 -0.01 -0.55 8.37 8.48 2gvbB1 LEU 28 HA 0.05 0.12 0.68 -0.75 4.35 4.45 2gvbB1 LEU 28 HB2 0.12 -0.06 -0.01 -0.04 1.64 1.65 2gvbB1 LEU 28 HB3 0.15 0.05 -0.09 -0.04 1.64 1.70 2gvbB1 LEU 28 HG -0.08 -0.01 0.13 -0.04 1.64 1.64 2gvbB1 LEU 28 HD13 -0.37 -0.01 -0.04 -0.04 0.93 0.47 2gvbB1 LEU 28 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.74 2gvbB1 ASN 29 H -0.07 0.23 0.16 -0.55 8.53 8.30 2gvbB1 ASN 29 HA 0.12 0.28 0.64 -0.75 4.76 5.06 2gvbB1 ASN 29 HB2 -0.62 -0.04 -0.07 -0.04 2.88 2.11 2gvbB1 ASN 29 HB3 -0.17 -0.02 -0.11 -0.04 2.79 2.45 2gvbB1 ASN 29 HD21 -1.11 -0.04 -0.12 -0.04 7.03 5.72 2gvbB1 ASN 29 HD22 -0.43 0.15 -0.28 -0.04 7.74 7.14 2gvbB1 GLU 30 H 0.16 0.68 0.44 -0.55 8.60 9.32 2gvbB1 GLU 30 HA 0.10 0.11 1.08 -0.75 4.29 4.83 2gvbB1 GLU 30 HB2 0.09 0.01 0.16 -0.04 2.09 2.31 2gvbB1 GLU 30 HB3 0.07 0.06 0.12 -0.04 1.99 2.20 2gvbB1 GLU 30 HG2 0.08 0.01 -0.01 -0.04 2.34 2.37 2gvbB1 GLU 30 HG3 0.11 -0.08 -0.22 -0.04 2.34 2.11 2gvbB1 GLN 31 H 0.10 0.85 0.32 -0.55 8.47 9.20 2gvbB1 GLN 31 HA 0.11 0.22 0.77 -0.75 4.36 4.70 2gvbB1 GLN 31 HB2 0.29 -0.08 -0.34 -0.04 2.15 1.98 2gvbB1 GLN 31 HB3 0.17 0.11 -0.08 -0.04 2.02 2.18 2gvbB1 GLN 31 HG2 0.12 0.22 -0.29 -0.04 2.40 2.41 2gvbB1 GLN 31 HG3 0.25 -0.18 -0.46 -0.04 2.39 1.96 2gvbB1 GLN 31 HE21 0.19 -0.33 -0.48 -0.04 6.97 6.32 2gvbB1 GLN 31 HE22 0.11 0.49 0.14 -0.04 7.69 8.39 2gvbB1 LEU 32 H 0.01 0.27 0.13 -0.55 8.37 8.23 2gvbB1 LEU 32 HA -0.11 0.24 0.94 -0.75 4.35 4.67 2gvbB1 LEU 32 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 2gvbB1 LEU 32 HB3 -0.16 -0.03 0.05 -0.04 1.64 1.46 2gvbB1 LEU 32 HG -0.03 0.12 -0.64 -0.04 1.64 1.04 2gvbB1 LEU 32 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 2gvbB1 LEU 32 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.59 2gvbB1 CYS 33 H -0.24 0.46 0.33 -0.55 8.50 8.51 2gvbB1 CYS 33 HA -0.12 0.05 0.45 -0.75 4.58 4.21 2gvbB1 CYS 33 HB2 -0.18 -0.10 -0.22 -0.04 2.97 2.43 2gvbB1 CYS 33 HB3 -0.35 0.08 -0.03 -0.04 2.97 2.63 2gvbB1 TYR 34 H 0.08 0.22 -0.19 -0.55 8.29 7.84 2gvbB1 TYR 34 HA -0.02 0.45 0.66 -0.75 4.56 4.89 2gvbB1 TYR 34 HB2 0.00 0.40 0.30 -0.04 3.06 3.72 2gvbB1 TYR 34 HB3 0.01 -0.13 0.01 -0.04 2.98 2.83 2gvbB1 TYR 34 HD2 0.00 -0.08 -0.42 -0.04 7.15 6.61 2gvbB1 TYR 34 HE2 0.01 0.00 -0.05 -0.04 6.85 6.76 2gvbB1 VAL 35 H 0.01 0.64 0.17 -0.55 8.24 8.50 2gvbB1 VAL 35 HA 0.06 0.14 0.97 -0.75 4.13 4.55 2gvbB1 VAL 35 HB 0.01 0.02 0.15 -0.04 2.12 2.26 2gvbB1 VAL 35 HG13 0.04 -0.05 0.00 -0.04 0.97 0.93 2gvbB1 VAL 35 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 2gvbB1 ASP 36 H 0.07 0.21 0.04 -0.55 8.40 8.17 2gvbB1 ASP 36 HA 0.08 0.45 0.38 -0.75 4.63 4.78 2gvbB1 ASP 36 HB2 0.04 -0.03 0.04 -0.04 2.71 2.72 2gvbB1 ASP 36 HB3 0.04 -0.12 -0.12 -0.04 2.70 2.46 2gvbB1 LEU 37 H 0.04 0.15 -0.21 -0.55 8.37 7.80 2gvbB1 LEU 37 HA 0.03 0.01 0.27 -0.75 4.35 3.91 2gvbB1 LEU 37 HB2 0.02 -0.02 -0.10 -0.04 1.64 1.50 2gvbB1 LEU 37 HB3 0.03 0.22 -0.30 -0.04 1.64 1.54 2gvbB1 LEU 37 HG 0.02 -0.02 0.19 -0.04 1.64 1.79 2gvbB1 LEU 37 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2gvbB1 LEU 37 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2gvbB1 GLY 38 H 0.03 -0.09 -0.76 -0.55 8.43 7.07 2gvbB1 GLY 38 HA2 0.03 -0.04 0.26 -0.51 4.01 3.75 2gvbB1 GLY 38 HA3 0.02 0.19 0.65 -0.51 4.01 4.36 2gvbB1 ASN 39 H 0.04 0.77 -0.13 -0.55 8.53 8.67 2gvbB1 ASN 39 HA 0.04 0.14 0.70 -0.75 4.76 4.89 2gvbB1 ASN 39 HB2 0.07 0.17 0.13 -0.04 2.88 3.21 2gvbB1 ASN 39 HB3 0.04 -0.10 0.17 -0.04 2.79 2.87 2gvbB1 ASN 39 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.97 2gvbB1 ASN 39 HD22 0.02 -0.08 -0.05 -0.04 7.74 7.59 2gvbB1 GLU 40 H 0.05 -0.02 -0.52 -0.55 8.60 7.57 2gvbB1 GLU 40 HA 0.04 -0.04 0.31 -0.75 4.29 3.85 2gvbB1 GLU 40 HB2 0.27 0.29 0.18 -0.04 2.09 2.79 2gvbB1 GLU 40 HB3 0.14 -0.05 0.02 -0.04 1.99 2.06 2gvbB1 GLU 40 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.28 2gvbB1 GLU 40 HG3 0.06 0.01 -0.29 -0.04 2.34 2.08 2gvbB1 HIS 41 H 0.28 0.87 -0.21 -0.55 8.41 8.80 2gvbB1 HIS 41 HA 0.01 0.13 0.72 -0.75 4.63 4.73 2gvbB1 HIS 41 HB2 0.02 0.03 0.03 -0.04 3.26 3.31 2gvbB1 HIS 41 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 2gvbB1 HIS 41 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 2gvbB1 HIS 41 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.65 2gvbB1 PRO 42 HA 0.13 -0.01 0.13 -0.51 4.44 4.18 2gvbB1 PRO 42 HB2 0.15 -0.00 -0.12 -0.04 2.28 2.26 2gvbB1 PRO 42 HB3 0.02 0.02 0.01 -0.04 2.02 2.04 2gvbB1 PRO 42 HG2 -0.15 0.03 0.07 -0.04 2.03 1.93 2gvbB1 PRO 42 HG3 -0.16 0.05 0.06 -0.04 2.03 1.93 2gvbB1 PRO 42 HD2 0.11 0.11 0.19 -0.04 3.68 4.04 2gvbB1 PRO 42 HD3 -0.06 0.18 0.20 -0.04 3.65 3.93 2gvbB1 VAL 43 H 0.16 0.10 -0.36 -0.55 8.24 7.60 2gvbB1 VAL 43 HA 0.13 0.18 0.90 -0.75 4.13 4.58 2gvbB1 VAL 43 HB 0.01 0.00 -0.02 -0.04 2.12 2.07 2gvbB1 VAL 43 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 2gvbB1 VAL 43 HG23 0.01 -0.11 0.15 -0.04 0.95 0.96 2gvbB1 LEU 44 H -0.06 0.18 0.08 -0.55 8.37 8.03 2gvbB1 LEU 44 HA -1.00 0.30 0.62 -0.75 4.35 3.52 2gvbB1 LEU 44 HB2 -0.96 -0.03 0.08 -0.04 1.64 0.69 2gvbB1 LEU 44 HB3 -0.23 -0.02 0.21 -0.04 1.64 1.56 2gvbB1 LEU 44 HG -0.26 0.02 -0.23 -0.04 1.64 1.12 2gvbB1 LEU 44 HD13 -0.67 -0.03 -0.03 -0.04 0.93 0.15 2gvbB1 LEU 44 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 2gvbB1 VAL 45 H -0.27 0.75 0.59 -0.55 8.24 8.76 2gvbB1 VAL 45 HA -0.11 0.14 0.92 -0.75 4.13 4.33 2gvbB1 VAL 45 HB -0.09 0.02 0.05 -0.04 2.12 2.06 2gvbB1 VAL 45 HG13 -0.10 0.04 -0.11 -0.04 0.97 0.77 2gvbB1 VAL 45 HG23 -0.05 -0.00 0.06 -0.04 0.95 0.92 2gvbB1 LYS 46 H -0.07 0.06 0.16 -0.55 8.42 8.02 2gvbB1 LYS 46 HA -0.07 0.23 0.74 -0.75 4.32 4.46 2gvbB1 LYS 46 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 2gvbB1 LYS 46 HB3 -0.01 0.01 0.16 -0.04 1.79 1.91 2gvbB1 LYS 46 HG2 -0.04 0.06 -0.00 -0.04 1.46 1.44 2gvbB1 LYS 46 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.38 2gvbB1 LYS 46 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2gvbB1 LYS 46 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 2gvbB1 LYS 46 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2gvbB1 LYS 46 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2gvbB1 ILE 47 H -0.01 0.47 0.30 -0.55 8.25 8.45 2gvbB1 ILE 47 HA -0.04 0.07 0.52 -0.75 4.18 3.97 2gvbB1 ILE 47 HB -0.27 0.07 -0.60 -0.04 1.89 1.06 2gvbB1 ILE 47 HG12 -0.45 0.06 -0.02 -0.04 1.49 1.04 2gvbB1 ILE 47 HG13 -0.07 -0.07 0.16 -0.04 1.21 1.18 2gvbB1 ILE 47 HG23 -0.03 -0.01 -0.39 -0.04 0.93 0.46 2gvbB1 ILE 47 HD13 -0.50 0.00 -0.10 -0.04 0.88 0.24 2gvbB1 THR 48 H 0.08 0.17 0.14 -0.55 8.28 8.12 2gvbB1 THR 48 HA 0.08 0.13 0.86 -0.75 4.39 4.71 2gvbB1 THR 48 HB 0.04 0.00 -0.06 -0.04 4.32 4.27 2gvbB1 THR 48 HG23 0.03 0.00 -0.02 -0.04 1.22 1.19 2gvbB1 LEU 49 H 0.02 0.61 0.34 -0.55 8.37 8.80 2gvbB1 LEU 49 HA -0.04 0.11 0.87 -0.75 4.35 4.53 2gvbB1 LEU 49 HB2 0.03 -0.03 -0.37 -0.04 1.64 1.23 2gvbB1 LEU 49 HB3 -0.47 -0.07 -0.00 -0.04 1.64 1.05 2gvbB1 LEU 49 HG 0.19 -0.12 -0.20 -0.04 1.64 1.46 2gvbB1 LEU 49 HD13 -0.27 0.08 -0.45 -0.04 0.93 0.25 2gvbB1 LEU 49 HD23 0.10 -0.01 -0.27 -0.04 0.89 0.67 2gvbB1 ASP 50 H -0.12 0.16 0.03 -0.55 8.40 7.92 2gvbB1 ASP 50 HA -0.11 -0.01 0.36 -0.75 4.63 4.11 2gvbB1 ASP 50 HB2 -0.10 0.03 0.10 -0.04 2.71 2.69 2gvbB1 ASP 50 HB3 -0.10 0.06 -0.12 -0.04 2.70 2.49 2gvbB1 GLU 51 H -0.11 0.08 0.18 -0.55 8.60 8.20 2gvbB1 GLU 51 HA -0.17 0.06 0.50 -0.75 4.29 3.92 2gvbB1 GLU 51 HB2 -0.08 -0.03 0.20 -0.04 2.09 2.14 2gvbB1 GLU 51 HB3 -0.07 0.01 0.15 -0.04 1.99 2.04 2gvbB1 GLU 51 HG2 -0.07 0.01 0.06 -0.04 2.34 2.30 2gvbB1 GLU 51 HG3 -0.05 0.01 0.06 -0.04 2.34 2.33 2gvbB1 GLY 52 H -0.18 0.19 0.20 -0.55 8.43 8.09 2gvbB1 GLY 52 HA2 -0.04 -0.02 0.32 -0.51 4.01 3.76 2gvbB1 GLY 52 HA3 -0.05 0.13 0.67 -0.51 4.01 4.25 2gvbB1 GLN 53 H -0.16 0.31 -0.70 -0.55 8.47 7.37 2gvbB1 GLN 53 HA -0.07 0.09 0.44 -0.75 4.36 4.07 2gvbB1 GLN 53 HB2 -0.15 -0.02 -0.05 -0.04 2.15 1.89 2gvbB1 GLN 53 HB3 -0.17 0.01 -0.18 -0.04 2.02 1.64 2gvbB1 GLN 53 HG2 -0.08 0.07 0.02 -0.04 2.40 2.37 2gvbB1 GLN 53 HG3 -0.08 -0.04 -0.08 -0.04 2.39 2.14 2gvbB1 GLN 53 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 2gvbB1 GLN 53 HE22 -0.07 0.01 -0.00 -0.04 7.69 7.59 2gvbB1 PRO 54 HA 0.22 0.02 0.48 -0.51 4.44 4.65 2gvbB1 PRO 54 HB2 0.05 0.12 0.03 -0.04 2.28 2.44 2gvbB1 PRO 54 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 2gvbB1 PRO 54 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2gvbB1 PRO 54 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 2gvbB1 PRO 54 HD2 -0.06 0.05 0.17 -0.04 3.68 3.79 2gvbB1 PRO 54 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 2gvbB1 ALA 55 H 0.51 0.05 0.12 -0.55 8.40 8.53 2gvbB1 ALA 55 HA 0.25 -0.04 0.15 -0.75 4.34 3.93 2gvbB1 ALA 55 HB3 0.19 0.04 -0.29 -0.04 1.41 1.31 2gvbB1 TYR 56 H 0.23 0.00 -0.02 -0.55 8.29 7.95 2gvbB1 TYR 56 HA 0.13 -0.03 0.35 -0.75 4.56 4.26 2gvbB1 TYR 56 HB2 -0.18 0.06 0.16 -0.04 3.06 3.06 2gvbB1 TYR 56 HB3 -0.61 0.02 0.02 -0.04 2.98 2.36 2gvbB1 TYR 56 HD2 0.03 -0.04 -0.12 -0.04 7.15 6.99 2gvbB1 TYR 56 HE2 0.05 0.20 -0.11 -0.04 6.85 6.95 2gvbB1 ALA 57 H 0.18 0.03 0.25 -0.55 8.40 8.31 2gvbB1 ALA 57 HA 0.11 0.06 0.33 -0.75 4.34 4.09 2gvbB1 ALA 57 HB3 0.12 -0.03 0.06 -0.04 1.41 1.51 2gvbB1 PRO 58 HA 0.14 0.36 0.53 -0.51 4.44 4.96 2gvbB1 PRO 58 HB2 0.07 -0.06 0.05 -0.04 2.28 2.29 2gvbB1 PRO 58 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 2gvbB1 PRO 58 HG2 0.06 -0.03 0.16 -0.04 2.03 2.18 2gvbB1 PRO 58 HG3 0.05 0.01 0.12 -0.04 2.03 2.17 2gvbB1 PRO 58 HD2 0.08 0.04 0.20 -0.04 3.68 3.97 2gvbB1 PRO 58 HD3 0.07 0.15 0.23 -0.04 3.65 4.06 2gvbB1 GLY 59 H 0.29 0.35 0.29 -0.55 8.43 8.81 2gvbB1 GLY 59 HA2 0.09 -0.01 0.36 -0.51 4.01 3.93 2gvbB1 GLY 59 HA3 0.09 0.08 0.37 -0.51 4.01 4.04 2gvbB1 LEU 60 H 0.01 0.11 0.21 -0.55 8.37 8.15 2gvbB1 LEU 60 HA 0.15 0.10 0.72 -0.75 4.35 4.56 2gvbB1 LEU 60 HB2 -0.01 0.03 0.24 -0.04 1.64 1.86 2gvbB1 LEU 60 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.69 2gvbB1 LEU 60 HG 0.05 0.00 0.10 -0.04 1.64 1.75 2gvbB1 LEU 60 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 2gvbB1 LEU 60 HD23 0.03 -0.02 0.09 -0.04 0.89 0.95 2gvbB1 TYR 61 H 0.17 0.43 0.55 -0.55 8.29 8.89 2gvbB1 TYR 61 HA 0.05 0.04 0.93 -0.75 4.56 4.83 2gvbB1 TYR 61 HB2 0.03 -0.07 -0.24 -0.04 3.06 2.75 2gvbB1 TYR 61 HB3 0.03 -0.07 -0.16 -0.04 2.98 2.74 2gvbB1 TYR 61 HD2 0.11 -0.06 -0.54 -0.04 7.15 6.62 2gvbB1 TYR 61 HE2 0.23 0.01 -0.18 -0.04 6.85 6.88 2gvbB1 THR 62 H 0.16 1.23 0.25 -0.55 8.28 9.37 2gvbB1 THR 62 HA 0.07 0.33 0.67 -0.75 4.39 4.71 2gvbB1 THR 62 HB -0.00 -0.08 -0.09 -0.04 4.32 4.11 2gvbB1 THR 62 HG23 -0.00 -0.07 -0.42 -0.04 1.22 0.68 2gvbB1 VAL 63 H 0.08 0.58 0.21 -0.55 8.24 8.56 2gvbB1 VAL 63 HA 0.12 -0.01 0.30 -0.75 4.13 3.79 2gvbB1 VAL 63 HB 0.18 -0.06 0.00 -0.04 2.12 2.20 2gvbB1 VAL 63 HG13 0.23 0.01 -0.10 -0.04 0.97 1.07 2gvbB1 VAL 63 HG23 0.09 0.01 0.04 -0.04 0.95 1.05 2gvbB1 HIS 64 H 0.12 0.07 0.04 -0.55 8.41 8.10 2gvbB1 HIS 64 HA -0.12 0.18 0.96 -0.75 4.63 4.90 2gvbB1 HIS 64 HB2 -0.01 0.29 0.02 -0.04 3.26 3.52 2gvbB1 HIS 64 HB3 -0.09 -0.19 0.25 -0.04 3.20 3.13 2gvbB1 HIS 64 HD2 -0.02 0.08 -0.02 -0.04 6.97 6.97 2gvbB1 HIS 64 HE1 -0.08 0.02 0.01 -0.04 7.75 7.66 2gvbB1 LEU 65 H -0.14 0.30 0.13 -0.55 8.37 8.11 2gvbB1 LEU 65 HA -3.80 0.03 0.50 -0.75 4.35 0.33 2gvbB1 LEU 65 HB2 -0.22 0.00 0.14 -0.04 1.64 1.52 2gvbB1 LEU 65 HB3 -0.29 0.05 0.10 -0.04 1.64 1.46 2gvbB1 LEU 65 HG -0.08 0.01 -0.19 -0.04 1.64 1.34 2gvbB1 LEU 65 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2gvbB1 LEU 65 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2gvbB1 SER 66 H -0.21 0.06 -0.65 -0.55 8.46 7.12 2gvbB1 SER 66 HA -0.20 0.10 0.35 -0.75 4.49 3.99 2gvbB1 SER 66 HB2 -0.54 0.02 0.09 -0.04 3.95 3.47 2gvbB1 SER 66 HB3 -0.69 -0.02 0.06 -0.04 3.93 3.24 2gvbB1 SER 67 H -0.29 0.10 -0.59 -0.55 8.46 7.12 2gvbB1 SER 67 HA 0.02 0.23 0.62 -0.75 4.49 4.60 2gvbB1 SER 67 HB2 0.19 -0.18 -0.21 -0.04 3.95 3.71 2gvbB1 SER 67 HB3 0.13 -0.17 -0.41 -0.04 3.93 3.43 2gvbB1 PHE 68 H -0.14 0.37 -0.19 -0.55 8.34 7.84 2gvbB1 PHE 68 HA 0.02 -0.07 0.56 -0.75 4.62 4.37 2gvbB1 PHE 68 HB2 0.03 0.14 0.10 -0.04 3.15 3.38 2gvbB1 PHE 68 HB3 0.03 -0.06 -0.01 -0.04 3.06 2.98 2gvbB1 PHE 68 HD2 0.03 -0.05 -0.19 -0.04 7.28 7.03 2gvbB1 PHE 68 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.33 2gvbB1 PHE 68 HZ 0.04 0.01 -0.18 -0.04 7.32 7.16 2gvbB1 LYS 69 H 0.14 0.32 0.22 -0.55 8.42 8.54 2gvbB1 LYS 69 HA 0.08 0.14 0.64 -0.75 4.32 4.43 2gvbB1 LYS 69 HB2 0.06 0.01 -0.10 -0.04 1.87 1.80 2gvbB1 LYS 69 HB3 0.05 -0.03 0.06 -0.04 1.79 1.83 2gvbB1 LYS 69 HG2 0.07 0.32 -0.42 -0.04 1.46 1.39 2gvbB1 LYS 69 HG3 0.09 0.00 -0.47 -0.04 1.46 1.04 2gvbB1 LYS 69 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2gvbB1 LYS 69 HD3 0.04 0.02 -0.08 -0.04 1.68 1.61 2gvbB1 LYS 69 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 2gvbB1 LYS 69 HE3 0.05 -0.00 -0.08 -0.04 2.99 2.91 2gvbB1 VAL 70 H 0.05 0.19 0.11 -0.55 8.24 8.04 2gvbB1 VAL 70 HA 0.05 0.08 0.74 -0.75 4.13 4.25 2gvbB1 VAL 70 HB 0.03 0.03 0.11 -0.04 2.12 2.25 2gvbB1 VAL 70 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 2gvbB1 VAL 70 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.92 2gvbB1 GLY 71 H 0.05 0.35 0.13 -0.55 8.43 8.41 2gvbB1 GLY 71 HA2 0.06 0.16 0.51 -0.51 4.01 4.23 2gvbB1 GLY 71 HA3 0.09 0.06 0.35 -0.51 4.01 3.99 2gvbB1 GLN 72 H 0.08 0.20 0.15 -0.55 8.47 8.36 2gvbB1 GLN 72 HA -0.00 0.16 0.50 -0.75 4.36 4.27 2gvbB1 GLN 72 HB2 -0.06 0.04 0.15 -0.04 2.15 2.24 2gvbB1 GLN 72 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 2gvbB1 GLN 72 HG2 -0.02 -0.03 -0.19 -0.04 2.40 2.12 2gvbB1 GLN 72 HG3 -0.17 0.03 -0.08 -0.04 2.39 2.13 2gvbB1 GLN 72 HE21 0.18 -0.04 0.02 -0.04 6.97 7.09 2gvbB1 GLN 72 HE22 0.08 0.04 0.02 -0.04 7.69 7.79 2gvbB1 PHE 73 H 0.20 -0.02 -0.64 -0.55 8.34 7.32 2gvbB1 PHE 73 HA 0.00 0.18 0.57 -0.75 4.62 4.61 2gvbB1 PHE 73 HB2 -0.00 -0.07 0.00 -0.04 3.15 3.04 2gvbB1 PHE 73 HB3 -0.00 0.06 -0.04 -0.04 3.06 3.04 2gvbB1 PHE 73 HD2 -0.00 -0.02 0.00 -0.04 7.28 7.22 2gvbB1 PHE 73 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.32 2gvbB1 PHE 73 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 2gvbB1 GLY 74 H 0.07 0.23 -0.50 -0.55 8.43 7.69 2gvbB1 GLY 74 HA2 0.04 0.01 0.23 -0.51 4.01 3.78 2gvbB1 GLY 74 HA3 0.05 0.10 0.42 -0.51 4.01 4.07 2gvbB1 SER 75 H 0.07 0.09 -0.08 -0.55 8.46 7.99 2gvbB1 SER 75 HA 0.03 0.05 0.57 -0.75 4.49 4.39 2gvbB1 SER 75 HB2 0.06 -0.11 -0.16 -0.04 3.95 3.69 2gvbB1 SER 75 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2gvbB1 LEU 76 H 0.02 0.11 0.11 -0.55 8.37 8.06 2gvbB1 LEU 76 HA 0.04 0.11 0.44 -0.75 4.35 4.18 2gvbB1 LEU 76 HB2 0.03 -0.00 0.13 -0.04 1.64 1.76 2gvbB1 LEU 76 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.54 2gvbB1 LEU 76 HG 0.09 0.05 0.01 -0.04 1.64 1.74 2gvbB1 LEU 76 HD13 0.09 0.01 -0.07 -0.04 0.93 0.91 2gvbB1 LEU 76 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 2gvbB1 MET 77 H 0.01 0.33 0.28 -0.55 8.47 8.54 2gvbB1 MET 77 HA -0.10 0.04 0.63 -0.75 4.52 4.33 2gvbB1 MET 77 HB2 0.01 -0.05 0.05 -0.04 2.15 2.12 2gvbB1 MET 77 HB3 -0.03 0.05 0.01 -0.04 2.03 2.02 2gvbB1 MET 77 HG2 -0.04 0.04 0.10 -0.04 2.63 2.69 2gvbB1 MET 77 HG3 0.00 0.26 -0.68 -0.04 2.56 2.11 2gvbB1 MET 77 HE3 -0.08 0.00 0.00 -0.04 2.10 1.98 2gvbB1 ILE 78 H -0.23 0.14 0.11 -0.55 8.25 7.72 2gvbB1 ILE 78 HA -0.02 -0.05 0.40 -0.75 4.18 3.75 2gvbB1 ILE 78 HB -0.15 0.08 0.10 -0.04 1.89 1.87 2gvbB1 ILE 78 HG12 -1.31 -0.02 0.01 -0.04 1.49 0.13 2gvbB1 ILE 78 HG13 -1.02 -0.05 0.06 -0.04 1.21 0.16 2gvbB1 ILE 78 HG23 0.14 -0.02 -0.05 -0.04 0.93 0.96 2gvbB1 ILE 78 HD13 -0.29 0.03 0.03 -0.04 0.88 0.60 2gvbB1 ASP 79 H 0.17 0.39 0.19 -0.55 8.40 8.61 2gvbB1 ASP 79 HA 0.04 0.17 0.82 -0.75 4.63 4.90 2gvbB1 ASP 79 HB2 0.06 -0.00 0.06 -0.04 2.71 2.79 2gvbB1 ASP 79 HB3 0.07 0.11 0.09 -0.04 2.70 2.93 2gvbB1 ARG 80 H 0.15 -0.07 -0.10 -0.55 8.46 7.88 2gvbB1 ARG 80 HA 0.06 0.05 0.29 -0.75 4.34 3.99 2gvbB1 ARG 80 HB2 0.04 0.29 0.20 -0.04 1.90 2.39 2gvbB1 ARG 80 HB3 0.05 -0.05 -0.07 -0.04 1.80 1.69 2gvbB1 ARG 80 HG2 0.03 -0.04 0.02 -0.04 1.67 1.64 2gvbB1 ARG 80 HG3 0.06 0.05 -0.07 -0.04 1.67 1.66 2gvbB1 ARG 80 HD2 0.04 -0.06 0.01 -0.04 3.22 3.17 2gvbB1 ARG 80 HD3 0.03 0.11 0.08 -0.04 3.22 3.40 2gvbB1 LEU 81 H 0.14 0.11 0.01 -0.55 8.37 8.09 2gvbB1 LEU 81 HA 0.41 -0.04 0.37 -0.75 4.35 4.33 2gvbB1 LEU 81 HB2 0.35 -0.02 0.03 -0.04 1.64 1.96 2gvbB1 LEU 81 HB3 0.17 -0.00 0.11 -0.04 1.64 1.89 2gvbB1 LEU 81 HG 0.09 -0.02 -0.28 -0.04 1.64 1.40 2gvbB1 LEU 81 HD13 0.05 0.02 -0.04 -0.04 0.93 0.92 2gvbB1 LEU 81 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 2gvbB1 ARG 82 H 0.06 0.18 0.29 -0.55 8.46 8.44 2gvbB1 ARG 82 HA 0.12 0.17 0.80 -0.75 4.34 4.68 2gvbB1 ARG 82 HB2 -0.04 -0.09 0.15 -0.04 1.90 1.88 2gvbB1 ARG 82 HB3 0.03 -0.03 0.15 -0.04 1.80 1.92 2gvbB1 ARG 82 HG2 0.06 0.09 0.03 -0.04 1.67 1.81 2gvbB1 ARG 82 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 2gvbB1 ARG 82 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 2gvbB1 ARG 82 HD3 -0.14 -0.09 -0.02 -0.04 3.22 2.92 2gvbB1 LEU 83 H 0.21 0.22 0.16 -0.55 8.37 8.40 2gvbB1 LEU 83 HA 0.17 -0.04 0.41 -0.75 4.35 4.13 2gvbB1 LEU 83 HB2 -0.25 0.02 0.06 -0.04 1.64 1.43 2gvbB1 LEU 83 HB3 -0.07 0.06 -0.17 -0.04 1.64 1.43 2gvbB1 LEU 83 HG -0.04 -0.06 -0.12 -0.04 1.64 1.38 2gvbB1 LEU 83 HD13 -0.43 0.01 -0.20 -0.04 0.93 0.27 2gvbB1 LEU 83 HD23 0.23 0.05 -0.34 -0.04 0.89 0.79 2gvbB1 VAL 84 H 0.30 0.25 0.06 -0.55 8.24 8.30 2gvbB1 VAL 84 HA 0.32 0.14 0.67 -0.75 4.13 4.51 2gvbB1 VAL 84 HB 0.08 0.01 0.07 -0.04 2.12 2.23 2gvbB1 VAL 84 HG13 0.24 0.07 -0.29 -0.04 0.97 0.95 2gvbB1 VAL 84 HG23 0.03 -0.06 -0.03 -0.04 0.95 0.85 2gvbB1 PRO 85 HA -1.31 0.40 0.62 -0.51 4.44 3.64 2gvbB1 PRO 85 HB2 -0.26 0.02 -0.08 -0.04 2.28 1.92 2gvbB1 PRO 85 HB3 -0.59 0.07 0.06 -0.04 2.02 1.53 2gvbB1 PRO 85 HG2 -0.11 -0.01 0.02 -0.04 2.03 1.89 2gvbB1 PRO 85 HG3 -0.11 0.05 0.04 -0.04 2.03 1.97 2gvbB1 PRO 85 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 2gvbB1 PRO 85 HD3 0.04 0.16 0.14 -0.04 3.65 3.96 2gvbB1 ALA 86 H -0.23 0.32 -0.58 -0.55 8.40 7.36 2gvbB1 ALA 86 HA -0.06 0.10 0.46 -0.75 4.34 4.08 2gvbB1 ALA 86 HB3 -0.02 -0.00 -0.07 -0.04 1.41 1.28 2gvbB1 LYS 87 H -0.05 0.16 0.01 -0.55 8.42 7.99 2gvbB1 LYS 87 HA -0.04 0.23 0.62 -0.75 4.32 4.38 2gvbB1 LYS 87 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 2gvbB1 LYS 87 HB3 -0.04 0.06 -0.08 -0.04 1.79 1.69 2gvbB1 LYS 87 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 2gvbB1 LYS 87 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.41 2gvbB1 LYS 87 HD2 -0.05 0.09 0.00 -0.04 1.69 1.69 2gvbB1 LYS 87 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 2gvbB1 LYS 87 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2gvbB1 LYS 87 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91