============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 7 0.840 30.891 22.713 65.235 -99.200 -91.000 TYR 10 0.840 33.779 19.015 69.279 -99.200 -91.000 TYR 12 0.840 43.768 15.835 64.209 -99.200 -91.000 HIS 19 0.900 40.925 8.412 54.989 -99.200 -91.000 PHE 35 1.000 30.089 20.178 55.557 -99.200 -91.000 PHE 40 1.000 23.623 24.406 64.755 -99.200 -91.000 HIS 52 0.900 8.419 29.949 64.720 -99.200 -91.000 TYR 53 0.840 6.708 27.091 57.336 -99.200 -91.000 HIS 79 0.900 23.904 5.919 53.275 -99.200 -91.000 TYR 91 0.840 20.517 11.360 74.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cv5H1 ARG 28 HA -0.01 -0.08 0.16 -0.75 4.34 3.65 2cv5H1 ARG 28 HB2 -0.01 0.00 0.02 -0.04 1.90 1.87 2cv5H1 ARG 28 HB3 -0.01 0.02 -0.09 -0.04 1.80 1.67 2cv5H1 ARG 28 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 2cv5H1 ARG 28 HG3 -0.01 -0.10 -0.16 -0.04 1.67 1.36 2cv5H1 ARG 28 HD2 -0.01 -0.03 0.06 -0.04 3.22 3.20 2cv5H1 ARG 28 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 2cv5H1 SER 29 H -0.01 0.04 0.03 -0.55 8.46 7.98 2cv5H1 SER 29 HA -0.02 0.10 0.38 -0.75 4.49 4.20 2cv5H1 SER 29 HB2 -0.01 -0.16 0.21 -0.04 3.95 3.94 2cv5H1 SER 29 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2cv5H1 ARG 30 H -0.01 0.05 0.04 -0.55 8.46 7.98 2cv5H1 ARG 30 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 2cv5H1 ARG 30 HB2 -0.02 0.10 -0.01 -0.04 1.90 1.93 2cv5H1 ARG 30 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 2cv5H1 ARG 30 HG2 -0.01 -0.15 -0.28 -0.04 1.67 1.19 2cv5H1 ARG 30 HG3 -0.01 0.06 -0.14 -0.04 1.67 1.54 2cv5H1 ARG 30 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2cv5H1 ARG 30 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 2cv5H1 LYS 31 H -0.02 0.37 0.40 -0.55 8.42 8.61 2cv5H1 LYS 31 HA -0.03 0.01 0.47 -0.75 4.32 4.02 2cv5H1 LYS 31 HB2 -0.02 0.14 -0.15 -0.04 1.87 1.80 2cv5H1 LYS 31 HB3 -0.02 -0.08 -0.08 -0.04 1.79 1.57 2cv5H1 LYS 31 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 2cv5H1 LYS 31 HG3 -0.03 0.19 -0.02 -0.04 1.46 1.56 2cv5H1 LYS 31 HD2 -0.04 -0.00 0.10 -0.04 1.69 1.71 2cv5H1 LYS 31 HD3 -0.04 -0.10 0.20 -0.04 1.68 1.70 2cv5H1 LYS 31 HE2 -0.02 0.20 0.16 -0.04 2.99 3.30 2cv5H1 LYS 31 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.93 2cv5H1 GLU 32 H -0.05 0.13 0.20 -0.55 8.60 8.33 2cv5H1 GLU 32 HA -0.05 0.19 0.95 -0.75 4.29 4.62 2cv5H1 GLU 32 HB2 -0.08 0.01 0.13 -0.04 2.09 2.11 2cv5H1 GLU 32 HB3 -0.05 0.09 0.05 -0.04 1.99 2.04 2cv5H1 GLU 32 HG2 -0.07 -0.05 0.12 -0.04 2.34 2.30 2cv5H1 GLU 32 HG3 -0.14 -0.02 -0.07 -0.04 2.34 2.07 2cv5H1 SER 33 H -0.07 0.22 0.24 -0.55 8.46 8.31 2cv5H1 SER 33 HA -0.11 0.23 0.69 -0.75 4.49 4.54 2cv5H1 SER 33 HB2 0.05 -0.04 0.19 -0.04 3.95 4.11 2cv5H1 SER 33 HB3 -0.01 0.15 -0.17 -0.04 3.93 3.86 2cv5H1 TYR 34 H 0.19 0.20 0.16 -0.55 8.29 8.29 2cv5H1 TYR 34 HA 0.41 0.24 0.83 -0.75 4.56 5.28 2cv5H1 TYR 34 HB2 0.11 0.03 0.08 -0.04 3.06 3.25 2cv5H1 TYR 34 HB3 0.21 -0.03 0.14 -0.04 2.98 3.27 2cv5H1 TYR 34 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 2cv5H1 TYR 34 HE2 -0.13 0.03 -0.06 -0.04 6.85 6.65 2cv5H1 SER 35 H 0.09 0.09 -0.18 -0.55 8.46 7.91 2cv5H1 SER 35 HA 0.12 0.05 0.32 -0.75 4.49 4.22 2cv5H1 SER 35 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 2cv5H1 SER 35 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 2cv5H1 VAL 36 H -0.21 0.16 -0.15 -0.55 8.24 7.49 2cv5H1 VAL 36 HA -0.08 0.09 0.35 -0.75 4.13 3.74 2cv5H1 VAL 36 HB -0.23 0.06 0.03 -0.04 2.12 1.95 2cv5H1 VAL 36 HG13 -0.20 0.01 0.04 -0.04 0.97 0.78 2cv5H1 VAL 36 HG23 -1.09 0.02 -0.04 -0.04 0.95 -0.20 2cv5H1 TYR 37 H -0.53 0.14 -0.18 -0.55 8.29 7.16 2cv5H1 TYR 37 HA 0.09 0.08 0.42 -0.75 4.56 4.40 2cv5H1 TYR 37 HB2 0.17 0.07 0.07 -0.04 3.06 3.33 2cv5H1 TYR 37 HB3 0.11 0.03 0.05 -0.04 2.98 3.12 2cv5H1 TYR 37 HD2 0.16 -0.01 0.07 -0.04 7.15 7.34 2cv5H1 TYR 37 HE2 -0.02 0.09 0.05 -0.04 6.85 6.93 2cv5H1 VAL 38 H 0.22 0.53 -0.06 -0.55 8.24 8.38 2cv5H1 VAL 38 HA 0.12 0.05 0.47 -0.75 4.13 4.03 2cv5H1 VAL 38 HB 0.14 0.05 0.04 -0.04 2.12 2.31 2cv5H1 VAL 38 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 2cv5H1 VAL 38 HG23 0.18 0.04 -0.07 -0.04 0.95 1.06 2cv5H1 TYR 39 H 0.19 0.56 -0.18 -0.55 8.29 8.32 2cv5H1 TYR 39 HA 0.03 0.01 0.40 -0.75 4.56 4.25 2cv5H1 TYR 39 HB2 -0.00 0.07 0.13 -0.04 3.06 3.21 2cv5H1 TYR 39 HB3 -0.01 0.11 0.07 -0.04 2.98 3.11 2cv5H1 TYR 39 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.04 2cv5H1 TYR 39 HE2 0.01 -0.02 0.02 -0.04 6.85 6.82 2cv5H1 LYS 40 H 0.13 0.32 -0.28 -0.55 8.42 8.04 2cv5H1 LYS 40 HA 0.10 0.07 0.50 -0.75 4.32 4.23 2cv5H1 LYS 40 HB2 0.12 0.09 0.18 -0.04 1.87 2.22 2cv5H1 LYS 40 HB3 0.09 -0.03 -0.00 -0.04 1.79 1.81 2cv5H1 LYS 40 HG2 0.08 -0.02 0.02 -0.04 1.46 1.50 2cv5H1 LYS 40 HG3 0.08 0.22 0.06 -0.04 1.46 1.78 2cv5H1 LYS 40 HD2 0.14 -0.06 -0.05 -0.04 1.69 1.68 2cv5H1 LYS 40 HD3 0.09 0.00 -0.02 -0.04 1.68 1.72 2cv5H1 LYS 40 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2cv5H1 LYS 40 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.82 2cv5H1 VAL 41 H 0.07 0.42 -0.12 -0.55 8.24 8.06 2cv5H1 VAL 41 HA 0.04 0.07 0.50 -0.75 4.13 3.97 2cv5H1 VAL 41 HB 0.05 0.06 0.15 -0.04 2.12 2.35 2cv5H1 VAL 41 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2cv5H1 VAL 41 HG23 0.07 0.02 0.03 -0.04 0.95 1.03 2cv5H1 LEU 42 H -0.04 0.48 -0.18 -0.55 8.37 8.09 2cv5H1 LEU 42 HA -0.02 -0.02 0.36 -0.75 4.35 3.92 2cv5H1 LEU 42 HB2 -0.13 -0.02 0.06 -0.04 1.64 1.51 2cv5H1 LEU 42 HB3 -0.32 0.14 0.12 -0.04 1.64 1.54 2cv5H1 LEU 42 HG -0.21 0.20 -0.30 -0.04 1.64 1.29 2cv5H1 LEU 42 HD13 -0.04 -0.05 -0.04 -0.04 0.93 0.76 2cv5H1 LEU 42 HD23 -0.32 -0.03 -0.25 -0.04 0.89 0.26 2cv5H1 LYS 43 H -0.09 0.44 -0.27 -0.55 8.42 7.94 2cv5H1 LYS 43 HA -0.04 0.09 0.23 -0.75 4.32 3.84 2cv5H1 LYS 43 HB2 0.02 0.08 0.13 -0.04 1.87 2.06 2cv5H1 LYS 43 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 2cv5H1 LYS 43 HG2 -0.15 0.16 0.10 -0.04 1.46 1.53 2cv5H1 LYS 43 HG3 0.14 -0.09 0.04 -0.04 1.46 1.51 2cv5H1 LYS 43 HD2 0.04 -0.02 0.09 -0.04 1.69 1.76 2cv5H1 LYS 43 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 2cv5H1 LYS 43 HE2 -0.30 -0.04 0.02 -0.04 2.99 2.64 2cv5H1 LYS 43 HE3 0.27 -0.13 0.01 -0.04 2.99 3.10 2cv5H1 GLN 44 H -0.00 0.27 -0.53 -0.55 8.47 7.66 2cv5H1 GLN 44 HA -0.01 0.03 0.45 -0.75 4.36 4.08 2cv5H1 GLN 44 HB2 0.01 0.18 0.17 -0.04 2.15 2.46 2cv5H1 GLN 44 HB3 -0.00 -0.07 0.01 -0.04 2.02 1.92 2cv5H1 GLN 44 HG2 0.02 -0.05 0.03 -0.04 2.40 2.35 2cv5H1 GLN 44 HG3 0.02 0.27 0.10 -0.04 2.39 2.75 2cv5H1 GLN 44 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.89 2cv5H1 GLN 44 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 2cv5H1 VAL 45 H -0.01 0.35 -0.17 -0.55 8.24 7.86 2cv5H1 VAL 45 HA -0.13 0.16 0.89 -0.75 4.13 4.29 2cv5H1 VAL 45 HB -0.07 -0.07 0.06 -0.04 2.12 2.00 2cv5H1 VAL 45 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2cv5H1 VAL 45 HG23 0.12 0.05 0.02 -0.04 0.95 1.11 2cv5H1 HIS 46 H 0.01 0.66 -0.10 -0.55 8.41 8.44 2cv5H1 HIS 46 HA -0.02 0.09 0.58 -0.75 4.63 4.52 2cv5H1 HIS 46 HB2 -0.05 0.04 0.09 -0.04 3.26 3.30 2cv5H1 HIS 46 HB3 -0.03 -0.16 0.16 -0.04 3.20 3.12 2cv5H1 HIS 46 HD2 -0.02 -0.07 0.06 -0.04 6.97 6.90 2cv5H1 HIS 46 HE1 -0.03 -0.06 -0.03 -0.04 7.75 7.59 2cv5H1 PRO 47 HA 0.01 0.08 0.48 -0.51 4.44 4.50 2cv5H1 PRO 47 HB2 0.01 -0.06 0.02 -0.04 2.28 2.20 2cv5H1 PRO 47 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 2cv5H1 PRO 47 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.98 2cv5H1 PRO 47 HG3 -0.01 0.45 0.16 -0.04 2.03 2.59 2cv5H1 PRO 47 HD2 -0.03 0.01 0.06 -0.04 3.68 3.69 2cv5H1 PRO 47 HD3 -0.07 0.17 -0.32 -0.04 3.65 3.39 2cv5H1 ASP 48 H 0.04 0.02 -0.46 -0.55 8.40 7.46 2cv5H1 ASP 48 HA 0.03 0.12 0.55 -0.75 4.63 4.57 2cv5H1 ASP 48 HB2 0.02 -0.02 0.05 -0.04 2.71 2.72 2cv5H1 ASP 48 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 2cv5H1 THR 49 H 0.04 0.54 -0.17 -0.55 8.28 8.14 2cv5H1 THR 49 HA -0.01 0.07 0.83 -0.75 4.39 4.53 2cv5H1 THR 49 HB -0.00 0.13 0.11 -0.04 4.32 4.51 2cv5H1 THR 49 HG23 -0.09 0.03 0.02 -0.04 1.22 1.14 2cv5H1 GLY 50 H -0.02 0.06 0.13 -0.55 8.43 8.05 2cv5H1 GLY 50 HA2 -0.06 0.25 0.81 -0.51 4.01 4.50 2cv5H1 GLY 50 HA3 0.05 -0.02 0.31 -0.51 4.01 3.85 2cv5H1 ILE 51 H 0.10 0.27 0.13 -0.55 8.25 8.21 2cv5H1 ILE 51 HA 0.00 0.09 0.74 -0.75 4.18 4.25 2cv5H1 ILE 51 HB -0.03 0.13 -0.27 -0.04 1.89 1.67 2cv5H1 ILE 51 HG12 0.03 0.12 -0.16 -0.04 1.49 1.44 2cv5H1 ILE 51 HG13 -0.00 -0.02 0.03 -0.04 1.21 1.17 2cv5H1 ILE 51 HG23 0.13 0.00 -0.08 -0.04 0.93 0.95 2cv5H1 ILE 51 HD13 0.02 0.01 -0.29 -0.04 0.88 0.58 2cv5H1 SER 52 H 0.01 0.11 0.14 -0.55 8.46 8.17 2cv5H1 SER 52 HA 0.03 0.19 0.49 -0.75 4.49 4.45 2cv5H1 SER 52 HB2 0.01 0.04 0.19 -0.04 3.95 4.15 2cv5H1 SER 52 HB3 0.01 0.13 0.15 -0.04 3.93 4.18 2cv5H1 SER 53 H 0.02 0.20 0.20 -0.55 8.46 8.33 2cv5H1 SER 53 HA 0.03 0.16 0.44 -0.75 4.49 4.36 2cv5H1 SER 53 HB2 0.01 0.07 0.16 -0.04 3.95 4.16 2cv5H1 SER 53 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 2cv5H1 LYS 54 H 0.02 0.10 -0.06 -0.55 8.42 7.92 2cv5H1 LYS 54 HA 0.02 0.16 0.52 -0.75 4.32 4.26 2cv5H1 LYS 54 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 2cv5H1 LYS 54 HB3 0.01 0.08 -0.00 -0.04 1.79 1.84 2cv5H1 LYS 54 HG2 0.01 0.06 0.02 -0.04 1.46 1.52 2cv5H1 LYS 54 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2cv5H1 LYS 54 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2cv5H1 LYS 54 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2cv5H1 LYS 54 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2cv5H1 LYS 54 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2cv5H1 ALA 55 H 0.01 0.06 -0.18 -0.55 8.40 7.74 2cv5H1 ALA 55 HA 0.01 0.10 0.40 -0.75 4.34 4.09 2cv5H1 ALA 55 HB3 0.00 0.04 0.07 -0.04 1.41 1.49 2cv5H1 MET 56 H 0.03 0.42 -0.44 -0.55 8.47 7.94 2cv5H1 MET 56 HA 0.06 0.04 0.39 -0.75 4.52 4.26 2cv5H1 MET 56 HB2 0.07 0.08 0.01 -0.04 2.15 2.27 2cv5H1 MET 56 HB3 0.05 0.17 0.09 -0.04 2.03 2.30 2cv5H1 MET 56 HG2 0.08 0.03 -0.03 -0.04 2.63 2.66 2cv5H1 MET 56 HG3 0.07 -0.04 -0.19 -0.04 2.56 2.36 2cv5H1 MET 56 HE3 0.17 0.06 -0.04 -0.04 2.10 2.25 2cv5H1 GLY 57 H 0.04 0.30 -0.30 -0.55 8.43 7.91 2cv5H1 GLY 57 HA2 0.05 -0.01 0.43 -0.51 4.01 3.97 2cv5H1 GLY 57 HA3 0.04 0.07 0.36 -0.51 4.01 3.97 2cv5H1 ILE 58 H 0.04 0.50 -0.23 -0.55 8.25 8.01 2cv5H1 ILE 58 HA 0.06 0.02 0.44 -0.75 4.18 3.94 2cv5H1 ILE 58 HB 0.02 0.13 0.21 -0.04 1.89 2.20 2cv5H1 ILE 58 HG12 0.03 -0.01 0.02 -0.04 1.49 1.48 2cv5H1 ILE 58 HG13 0.02 0.10 0.02 -0.04 1.21 1.31 2cv5H1 ILE 58 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2cv5H1 ILE 58 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 2cv5H1 MET 59 H 0.06 0.48 -0.12 -0.55 8.47 8.34 2cv5H1 MET 59 HA 0.13 0.03 0.41 -0.75 4.52 4.34 2cv5H1 MET 59 HB2 0.09 0.08 0.13 -0.04 2.15 2.41 2cv5H1 MET 59 HB3 0.12 -0.05 0.01 -0.04 2.03 2.07 2cv5H1 MET 59 HG2 0.02 0.20 0.05 -0.04 2.63 2.86 2cv5H1 MET 59 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.52 2cv5H1 MET 59 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.04 2cv5H1 ASN 60 H 0.11 0.59 -0.21 -0.55 8.53 8.47 2cv5H1 ASN 60 HA 0.20 -0.09 0.41 -0.75 4.76 4.53 2cv5H1 ASN 60 HB2 0.11 0.07 0.17 -0.04 2.88 3.19 2cv5H1 ASN 60 HB3 0.09 0.19 0.19 -0.04 2.79 3.21 2cv5H1 ASN 60 HD21 0.05 0.06 0.04 -0.04 7.03 7.14 2cv5H1 ASN 60 HD22 0.06 0.08 -0.01 -0.04 7.74 7.83 2cv5H1 SER 61 H 0.10 0.54 -0.08 -0.55 8.46 8.47 2cv5H1 SER 61 HA 0.07 -0.00 0.41 -0.75 4.49 4.21 2cv5H1 SER 61 HB2 0.09 0.15 0.21 -0.04 3.95 4.35 2cv5H1 SER 61 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 2cv5H1 PHE 62 H 0.21 0.62 -0.10 -0.55 8.34 8.52 2cv5H1 PHE 62 HA 0.01 -0.02 0.36 -0.75 4.62 4.22 2cv5H1 PHE 62 HB2 0.00 0.01 0.12 -0.04 3.15 3.24 2cv5H1 PHE 62 HB3 0.00 0.14 0.23 -0.04 3.06 3.39 2cv5H1 PHE 62 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.23 2cv5H1 PHE 62 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 2cv5H1 PHE 62 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2cv5H1 VAL 63 H 0.07 0.66 -0.09 -0.55 8.24 8.33 2cv5H1 VAL 63 HA -0.48 -0.00 0.45 -0.75 4.13 3.34 2cv5H1 VAL 63 HB -0.20 0.07 0.17 -0.04 2.12 2.12 2cv5H1 VAL 63 HG13 -1.00 -0.02 -0.08 -0.04 0.97 -0.17 2cv5H1 VAL 63 HG23 -0.03 0.07 0.05 -0.04 0.95 1.00 2cv5H1 ASN 64 H 0.01 0.59 0.00 -0.55 8.53 8.59 2cv5H1 ASN 64 HA 0.04 -0.02 0.43 -0.75 4.76 4.45 2cv5H1 ASN 64 HB2 0.05 0.13 0.20 -0.04 2.88 3.21 2cv5H1 ASN 64 HB3 0.03 -0.04 0.03 -0.04 2.79 2.77 2cv5H1 ASN 64 HD21 0.09 -0.06 0.00 -0.04 7.03 7.02 2cv5H1 ASN 64 HD22 0.08 0.02 -0.08 -0.04 7.74 7.71 2cv5H1 ASP 65 H -0.04 0.72 -0.13 -0.55 8.40 8.40 2cv5H1 ASP 65 HA 0.01 -0.01 0.40 -0.75 4.63 4.27 2cv5H1 ASP 65 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 2cv5H1 ASP 65 HB3 -0.07 0.14 0.19 -0.04 2.70 2.92 2cv5H1 ILE 66 H -0.30 0.63 0.05 -0.55 8.25 8.08 2cv5H1 ILE 66 HA -0.12 0.01 0.41 -0.75 4.18 3.73 2cv5H1 ILE 66 HB -0.40 0.07 0.13 -0.04 1.89 1.64 2cv5H1 ILE 66 HG12 -1.09 0.29 0.12 -0.04 1.49 0.78 2cv5H1 ILE 66 HG13 -0.66 -0.05 0.02 -0.04 1.21 0.48 2cv5H1 ILE 66 HG23 -0.14 -0.02 -0.06 -0.04 0.93 0.67 2cv5H1 ILE 66 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.72 2cv5H1 PHE 67 H 0.01 0.59 -0.22 -0.55 8.34 8.17 2cv5H1 PHE 67 HA -0.10 -0.03 0.40 -0.75 4.62 4.13 2cv5H1 PHE 67 HB2 -0.11 0.03 0.12 -0.04 3.15 3.15 2cv5H1 PHE 67 HB3 -0.05 0.15 0.21 -0.04 3.06 3.33 2cv5H1 PHE 67 HD2 -0.03 0.03 -0.19 -0.04 7.28 7.05 2cv5H1 PHE 67 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 2cv5H1 PHE 67 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2cv5H1 GLU 68 H 0.18 0.63 -0.04 -0.55 8.60 8.81 2cv5H1 GLU 68 HA 0.14 -0.03 0.43 -0.75 4.29 4.08 2cv5H1 GLU 68 HB2 0.13 0.02 0.14 -0.04 2.09 2.34 2cv5H1 GLU 68 HB3 0.06 0.12 0.14 -0.04 1.99 2.27 2cv5H1 GLU 68 HG2 0.04 0.00 -0.01 -0.04 2.34 2.33 2cv5H1 GLU 68 HG3 0.03 -0.03 -0.12 -0.04 2.34 2.18 2cv5H1 ARG 69 H -0.02 0.55 -0.14 -0.55 8.46 8.30 2cv5H1 ARG 69 HA -0.02 0.01 0.41 -0.75 4.34 3.98 2cv5H1 ARG 69 HB2 -0.05 0.11 0.17 -0.04 1.90 2.08 2cv5H1 ARG 69 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.71 2cv5H1 ARG 69 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.60 2cv5H1 ARG 69 HG3 -0.02 0.26 0.04 -0.04 1.67 1.91 2cv5H1 ARG 69 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2cv5H1 ARG 69 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 2cv5H1 ILE 70 H -0.13 0.57 -0.11 -0.55 8.25 8.03 2cv5H1 ILE 70 HA -0.09 0.06 0.50 -0.75 4.18 3.90 2cv5H1 ILE 70 HB -0.23 0.08 0.14 -0.04 1.89 1.85 2cv5H1 ILE 70 HG12 -0.08 -0.01 -0.10 -0.04 1.49 1.26 2cv5H1 ILE 70 HG13 -0.10 0.11 0.04 -0.04 1.21 1.22 2cv5H1 ILE 70 HG23 -0.14 -0.02 -0.11 -0.04 0.93 0.62 2cv5H1 ILE 70 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.68 2cv5H1 ALA 71 H -0.33 0.74 0.10 -0.55 8.40 8.36 2cv5H1 ALA 71 HA -0.22 -0.02 0.41 -0.75 4.34 3.75 2cv5H1 ALA 71 HB3 -0.34 0.01 0.09 -0.04 1.41 1.12 2cv5H1 GLY 72 H -0.08 0.71 -0.23 -0.55 8.43 8.28 2cv5H1 GLY 72 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 2cv5H1 GLY 72 HA3 -0.03 0.13 0.31 -0.51 4.01 3.92 2cv5H1 GLU 73 H -0.06 0.55 -0.13 -0.55 8.60 8.41 2cv5H1 GLU 73 HA -0.04 0.01 0.50 -0.75 4.29 4.00 2cv5H1 GLU 73 HB2 -0.03 0.12 0.19 -0.04 2.09 2.33 2cv5H1 GLU 73 HB3 -0.05 0.02 0.18 -0.04 1.99 2.11 2cv5H1 GLU 73 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 2cv5H1 GLU 73 HG3 -0.02 -0.08 -0.07 -0.04 2.34 2.14 2cv5H1 ALA 74 H -0.09 0.77 -0.14 -0.55 8.40 8.39 2cv5H1 ALA 74 HA -0.08 0.01 0.38 -0.75 4.34 3.89 2cv5H1 ALA 74 HB3 -0.11 -0.00 -0.00 -0.04 1.41 1.26 2cv5H1 SER 75 H -0.09 0.60 -0.21 -0.55 8.46 8.21 2cv5H1 SER 75 HA -0.16 -0.00 0.38 -0.75 4.49 3.95 2cv5H1 SER 75 HB2 -0.06 0.07 0.12 -0.04 3.95 4.04 2cv5H1 SER 75 HB3 -0.04 0.14 0.18 -0.04 3.93 4.17 2cv5H1 ARG 76 H -0.12 0.50 -0.08 -0.55 8.46 8.21 2cv5H1 ARG 76 HA -0.27 0.01 0.43 -0.75 4.34 3.75 2cv5H1 ARG 76 HB2 -0.18 0.13 0.18 -0.04 1.90 1.99 2cv5H1 ARG 76 HB3 -0.65 -0.04 -0.01 -0.04 1.80 1.07 2cv5H1 ARG 76 HG2 -0.13 -0.04 0.05 -0.04 1.67 1.50 2cv5H1 ARG 76 HG3 -0.07 0.06 0.08 -0.04 1.67 1.69 2cv5H1 ARG 76 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 2cv5H1 ARG 76 HD3 0.05 -0.04 0.00 -0.04 3.22 3.20 2cv5H1 LEU 77 H -0.18 0.60 -0.17 -0.55 8.37 8.07 2cv5H1 LEU 77 HA -0.03 0.00 0.41 -0.75 4.35 3.98 2cv5H1 LEU 77 HB2 -0.07 0.12 0.22 -0.04 1.64 1.86 2cv5H1 LEU 77 HB3 -0.03 -0.07 -0.04 -0.04 1.64 1.45 2cv5H1 LEU 77 HG 0.02 0.05 0.02 -0.04 1.64 1.68 2cv5H1 LEU 77 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2cv5H1 LEU 77 HD23 0.08 -0.02 0.00 -0.04 0.89 0.91 2cv5H1 ALA 78 H -0.15 0.61 -0.15 -0.55 8.40 8.17 2cv5H1 ALA 78 HA -0.07 -0.05 0.38 -0.75 4.34 3.85 2cv5H1 ALA 78 HB3 -0.18 0.03 0.01 -0.04 1.41 1.22 2cv5H1 HIS 79 H -0.18 0.49 -0.16 -0.55 8.41 8.02 2cv5H1 HIS 79 HA -0.04 0.06 0.48 -0.75 4.63 4.38 2cv5H1 HIS 79 HB2 -0.22 0.06 0.19 -0.04 3.26 3.25 2cv5H1 HIS 79 HB3 -0.05 -0.06 -0.01 -0.04 3.20 3.04 2cv5H1 HIS 79 HD2 -0.10 -0.05 -0.16 -0.04 6.97 6.61 2cv5H1 HIS 79 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 2cv5H1 TYR 80 H -0.15 0.70 -0.04 -0.55 8.29 8.25 2cv5H1 TYR 80 HA 0.04 -0.02 0.37 -0.75 4.56 4.20 2cv5H1 TYR 80 HB2 0.02 0.10 0.12 -0.04 3.06 3.26 2cv5H1 TYR 80 HB3 0.02 -0.07 0.05 -0.04 2.98 2.93 2cv5H1 TYR 80 HD2 0.02 -0.04 -0.00 -0.04 7.15 7.09 2cv5H1 TYR 80 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 2cv5H1 ASN 81 H 0.10 0.35 -0.38 -0.55 8.53 8.05 2cv5H1 ASN 81 HA 0.07 0.13 0.76 -0.75 4.76 4.97 2cv5H1 ASN 81 HB2 0.03 0.06 0.09 -0.04 2.88 3.02 2cv5H1 ASN 81 HB3 0.03 -0.06 0.15 -0.04 2.79 2.87 2cv5H1 ASN 81 HD21 0.07 -0.07 -0.02 -0.04 7.03 6.97 2cv5H1 ASN 81 HD22 0.06 0.20 0.02 -0.04 7.74 7.97 2cv5H1 LYS 82 H 0.09 0.57 -0.49 -0.55 8.42 8.03 2cv5H1 LYS 82 HA 0.07 0.05 0.33 -0.75 4.32 4.02 2cv5H1 LYS 82 HB2 0.03 0.11 -0.02 -0.04 1.87 1.95 2cv5H1 LYS 82 HB3 0.04 -0.09 0.18 -0.04 1.79 1.87 2cv5H1 LYS 82 HG2 0.06 0.02 0.01 -0.04 1.46 1.51 2cv5H1 LYS 82 HG3 0.05 0.07 -0.25 -0.04 1.46 1.29 2cv5H1 LYS 82 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.61 2cv5H1 LYS 82 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 2cv5H1 LYS 82 HE2 0.03 0.00 0.00 -0.04 2.99 2.99 2cv5H1 LYS 82 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 2cv5H1 ARG 83 H -0.00 0.70 -0.05 -0.55 8.46 8.55 2cv5H1 ARG 83 HA -0.01 0.08 0.83 -0.75 4.34 4.49 2cv5H1 ARG 83 HB2 -0.03 0.10 0.09 -0.04 1.90 2.02 2cv5H1 ARG 83 HB3 -0.05 -0.01 -0.04 -0.04 1.80 1.66 2cv5H1 ARG 83 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.56 2cv5H1 ARG 83 HG3 -0.01 -0.09 0.08 -0.04 1.67 1.60 2cv5H1 ARG 83 HD2 0.00 0.17 -0.26 -0.04 3.22 3.10 2cv5H1 ARG 83 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 2cv5H1 SER 84 H -0.02 0.10 0.14 -0.55 8.46 8.14 2cv5H1 SER 84 HA -0.06 0.22 0.69 -0.75 4.49 4.59 2cv5H1 SER 84 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 2cv5H1 SER 84 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2cv5H1 THR 85 H -0.04 0.04 -0.04 -0.55 8.28 7.69 2cv5H1 THR 85 HA -0.05 0.26 1.04 -0.75 4.39 4.88 2cv5H1 THR 85 HB -0.02 0.06 -0.01 -0.04 4.32 4.30 2cv5H1 THR 85 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 2cv5H1 ILE 86 H -0.05 0.21 0.11 -0.55 8.25 7.96 2cv5H1 ILE 86 HA -0.07 0.12 0.80 -0.75 4.18 4.27 2cv5H1 ILE 86 HB -0.07 0.00 0.13 -0.04 1.89 1.92 2cv5H1 ILE 86 HG12 -0.11 0.05 -0.15 -0.04 1.49 1.25 2cv5H1 ILE 86 HG13 -0.12 0.05 -0.20 -0.04 1.21 0.89 2cv5H1 ILE 86 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2cv5H1 ILE 86 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.61 2cv5H1 THR 87 H -0.05 0.11 0.11 -0.55 8.28 7.90 2cv5H1 THR 87 HA -0.03 0.34 0.93 -0.75 4.39 4.88 2cv5H1 THR 87 HB -0.02 -0.02 0.18 -0.04 4.32 4.42 2cv5H1 THR 87 HG23 -0.02 0.07 -0.16 -0.04 1.22 1.07 2cv5H1 SER 88 H -0.02 0.25 0.16 -0.55 8.46 8.30 2cv5H1 SER 88 HA -0.04 0.11 0.43 -0.75 4.49 4.24 2cv5H1 SER 88 HB2 -0.02 0.04 0.05 -0.04 3.95 3.97 2cv5H1 SER 88 HB3 -0.03 0.09 0.11 -0.04 3.93 4.06 2cv5H1 ARG 89 H -0.02 0.08 -0.20 -0.55 8.46 7.76 2cv5H1 ARG 89 HA -0.02 0.11 0.44 -0.75 4.34 4.13 2cv5H1 ARG 89 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 2cv5H1 ARG 89 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.76 2cv5H1 ARG 89 HG2 -0.01 0.03 -0.12 -0.04 1.67 1.53 2cv5H1 ARG 89 HG3 -0.01 0.00 0.05 -0.04 1.67 1.68 2cv5H1 ARG 89 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 2cv5H1 ARG 89 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2cv5H1 GLU 90 H -0.04 0.10 -0.24 -0.55 8.60 7.88 2cv5H1 GLU 90 HA -0.03 0.11 0.51 -0.75 4.29 4.13 2cv5H1 GLU 90 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 2cv5H1 GLU 90 HB3 -0.07 0.05 0.06 -0.04 1.99 2.00 2cv5H1 GLU 90 HG2 -0.07 0.13 0.07 -0.04 2.34 2.43 2cv5H1 GLU 90 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.28 2cv5H1 ILE 91 H -0.05 0.32 -0.20 -0.55 8.25 7.76 2cv5H1 ILE 91 HA -0.08 0.08 0.40 -0.75 4.18 3.83 2cv5H1 ILE 91 HB -0.06 0.05 0.10 -0.04 1.89 1.94 2cv5H1 ILE 91 HG12 -0.07 0.21 -0.03 -0.04 1.49 1.56 2cv5H1 ILE 91 HG13 -0.08 -0.01 -0.08 -0.04 1.21 1.00 2cv5H1 ILE 91 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.70 2cv5H1 ILE 91 HD13 -0.13 -0.00 -0.12 -0.04 0.88 0.59 2cv5H1 GLN 92 H -0.03 0.55 -0.18 -0.55 8.47 8.26 2cv5H1 GLN 92 HA -0.03 0.02 0.35 -0.75 4.36 3.95 2cv5H1 GLN 92 HB2 -0.02 0.05 0.13 -0.04 2.15 2.27 2cv5H1 GLN 92 HB3 -0.02 0.08 0.17 -0.04 2.02 2.21 2cv5H1 GLN 92 HG2 -0.01 0.01 -0.16 -0.04 2.40 2.20 2cv5H1 GLN 92 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 2cv5H1 GLN 92 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2cv5H1 GLN 92 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2cv5H1 THR 93 H -0.02 0.50 -0.08 -0.55 8.28 8.12 2cv5H1 THR 93 HA -0.01 0.02 0.36 -0.75 4.39 4.00 2cv5H1 THR 93 HB -0.01 0.06 0.10 -0.04 4.32 4.43 2cv5H1 THR 93 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2cv5H1 ALA 94 H -0.03 0.47 -0.40 -0.55 8.40 7.89 2cv5H1 ALA 94 HA -0.02 0.02 0.36 -0.75 4.34 3.94 2cv5H1 ALA 94 HB3 -0.06 0.03 0.10 -0.04 1.41 1.43 2cv5H1 VAL 95 H -0.03 0.58 -0.13 -0.55 8.24 8.11 2cv5H1 VAL 95 HA -0.03 -0.02 0.45 -0.75 4.13 3.78 2cv5H1 VAL 95 HB -0.02 0.15 0.18 -0.04 2.12 2.39 2cv5H1 VAL 95 HG13 -0.00 -0.03 -0.14 -0.04 0.97 0.75 2cv5H1 VAL 95 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.87 2cv5H1 ARG 96 H -0.01 0.54 -0.15 -0.55 8.46 8.29 2cv5H1 ARG 96 HA 0.00 -0.04 0.37 -0.75 4.34 3.91 2cv5H1 ARG 96 HB2 -0.00 0.06 0.17 -0.04 1.90 2.09 2cv5H1 ARG 96 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 2cv5H1 ARG 96 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.58 2cv5H1 ARG 96 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 2cv5H1 ARG 96 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 2cv5H1 ARG 96 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.10 2cv5H1 LEU 97 H -0.00 0.43 -0.25 -0.55 8.37 8.00 2cv5H1 LEU 97 HA 0.01 0.04 0.53 -0.75 4.35 4.18 2cv5H1 LEU 97 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 2cv5H1 LEU 97 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 2cv5H1 LEU 97 HG 0.01 0.02 0.00 -0.04 1.64 1.63 2cv5H1 LEU 97 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2cv5H1 LEU 97 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2cv5H1 LEU 98 H -0.01 0.37 -0.11 -0.55 8.37 8.07 2cv5H1 LEU 98 HA 0.00 0.13 0.76 -0.75 4.35 4.48 2cv5H1 LEU 98 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 2cv5H1 LEU 98 HB3 -0.01 -0.10 -0.02 -0.04 1.64 1.47 2cv5H1 LEU 98 HG -0.01 0.05 -0.03 -0.04 1.64 1.61 2cv5H1 LEU 98 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2cv5H1 LEU 98 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 2cv5H1 LEU 99 H 0.00 0.60 0.04 -0.55 8.37 8.47 2cv5H1 LEU 99 HA 0.02 0.14 0.73 -0.75 4.35 4.49 2cv5H1 LEU 99 HB2 0.01 0.04 -0.00 -0.04 1.64 1.66 2cv5H1 LEU 99 HB3 0.02 -0.11 -0.14 -0.04 1.64 1.37 2cv5H1 LEU 99 HG -0.00 0.05 0.04 -0.04 1.64 1.69 2cv5H1 LEU 99 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.76 2cv5H1 LEU 99 HD23 0.02 0.00 -0.16 -0.04 0.89 0.70 2cv5H1 PRO 100 HA 0.01 0.18 0.76 -0.51 4.44 4.89 2cv5H1 PRO 100 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 2cv5H1 PRO 100 HB3 0.01 0.11 0.08 -0.04 2.02 2.19 2cv5H1 PRO 100 HG2 0.02 -0.11 0.16 -0.04 2.03 2.06 2cv5H1 PRO 100 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 2cv5H1 PRO 100 HD2 0.02 0.03 0.24 -0.04 3.68 3.93 2cv5H1 PRO 100 HD3 0.02 0.33 0.16 -0.04 3.65 4.12 2cv5H1 GLY 101 H 0.01 0.24 0.15 -0.55 8.43 8.28 2cv5H1 GLY 101 HA2 0.02 0.11 0.37 -0.51 4.01 4.00 2cv5H1 GLY 101 HA3 0.02 -0.02 0.36 -0.51 4.01 3.86 2cv5H1 GLU 102 H 0.02 0.15 0.17 -0.55 8.60 8.40 2cv5H1 GLU 102 HA 0.09 0.05 0.49 -0.75 4.29 4.17 2cv5H1 GLU 102 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 2cv5H1 GLU 102 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.99 2cv5H1 GLU 102 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 2cv5H1 GLU 102 HG3 0.17 -0.02 0.06 -0.04 2.34 2.51 2cv5H1 LEU 103 H 0.02 0.33 0.03 -0.55 8.37 8.21 2cv5H1 LEU 103 HA 0.02 0.02 0.38 -0.75 4.35 4.01 2cv5H1 LEU 103 HB2 0.02 0.09 0.19 -0.04 1.64 1.89 2cv5H1 LEU 103 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 2cv5H1 LEU 103 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 2cv5H1 LEU 103 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2cv5H1 LEU 103 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 2cv5H1 ALA 104 H 0.04 0.32 -0.68 -0.55 8.40 7.54 2cv5H1 ALA 104 HA 0.03 0.03 0.33 -0.75 4.34 3.97 2cv5H1 ALA 104 HB3 0.02 0.08 -0.12 -0.04 1.41 1.35 2cv5H1 LYS 105 H 0.06 0.37 -0.07 -0.55 8.42 8.23 2cv5H1 LYS 105 HA 0.00 0.02 0.36 -0.75 4.32 3.95 2cv5H1 LYS 105 HB2 0.12 0.08 0.19 -0.04 1.87 2.22 2cv5H1 LYS 105 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 2cv5H1 LYS 105 HG2 0.04 0.20 0.04 -0.04 1.46 1.70 2cv5H1 LYS 105 HG3 0.03 -0.04 0.00 -0.04 1.46 1.41 2cv5H1 LYS 105 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2cv5H1 LYS 105 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2cv5H1 LYS 105 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2cv5H1 LYS 105 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2cv5H1 HIS 106 H 0.26 0.64 -0.10 -0.55 8.41 8.66 2cv5H1 HIS 106 HA 0.00 0.03 0.47 -0.75 4.63 4.38 2cv5H1 HIS 106 HB2 0.01 0.09 0.10 -0.04 3.26 3.42 2cv5H1 HIS 106 HB3 0.01 -0.02 0.01 -0.04 3.20 3.15 2cv5H1 HIS 106 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2cv5H1 HIS 106 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 2cv5H1 ALA 107 H 0.08 0.53 -0.19 -0.55 8.40 8.28 2cv5H1 ALA 107 HA 0.04 0.00 0.51 -0.75 4.34 4.14 2cv5H1 ALA 107 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 2cv5H1 VAL 108 H 0.01 0.84 -0.02 -0.55 8.24 8.52 2cv5H1 VAL 108 HA -0.01 -0.03 0.42 -0.75 4.13 3.76 2cv5H1 VAL 108 HB -0.01 0.15 0.12 -0.04 2.12 2.33 2cv5H1 VAL 108 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 2cv5H1 VAL 108 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.94 2cv5H1 SER 109 H -0.02 0.41 -0.34 -0.55 8.46 7.97 2cv5H1 SER 109 HA -0.03 0.04 0.53 -0.75 4.49 4.27 2cv5H1 SER 109 HB2 -0.08 -0.00 0.08 -0.04 3.95 3.92 2cv5H1 SER 109 HB3 -0.08 0.11 0.18 -0.04 3.93 4.10 2cv5H1 GLU 110 H 0.01 0.58 -0.01 -0.55 8.60 8.63 2cv5H1 GLU 110 HA 0.01 0.01 0.39 -0.75 4.29 3.95 2cv5H1 GLU 110 HB2 0.02 0.07 0.17 -0.04 2.09 2.30 2cv5H1 GLU 110 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 2cv5H1 GLU 110 HG2 0.05 0.39 0.17 -0.04 2.34 2.91 2cv5H1 GLU 110 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 2cv5H1 GLY 111 H -0.00 0.62 -0.24 -0.55 8.43 8.25 2cv5H1 GLY 111 HA2 -0.01 0.02 0.41 -0.51 4.01 3.91 2cv5H1 GLY 111 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 2cv5H1 THR 112 H -0.01 0.54 0.02 -0.55 8.28 8.28 2cv5H1 THR 112 HA 0.00 -0.04 0.37 -0.75 4.39 3.96 2cv5H1 THR 112 HB -0.00 -0.06 0.09 -0.04 4.32 4.31 2cv5H1 THR 112 HG23 -0.01 0.09 0.13 -0.04 1.22 1.40 2cv5H1 LYS 113 H -0.00 0.54 -0.47 -0.55 8.42 7.94 2cv5H1 LYS 113 HA 0.01 -0.03 0.41 -0.75 4.32 3.95 2cv5H1 LYS 113 HB2 -0.00 0.13 0.11 -0.04 1.87 2.07 2cv5H1 LYS 113 HB3 0.01 0.12 0.19 -0.04 1.79 2.06 2cv5H1 LYS 113 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.27 2cv5H1 LYS 113 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 2cv5H1 LYS 113 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2cv5H1 LYS 113 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2cv5H1 LYS 113 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2cv5H1 LYS 113 HE3 -0.01 0.10 -0.12 -0.04 2.99 2.93 2cv5H1 ALA 114 H 0.01 0.68 -0.02 -0.55 8.40 8.52 2cv5H1 ALA 114 HA 0.03 -0.03 0.44 -0.75 4.34 4.03 2cv5H1 ALA 114 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2cv5H1 VAL 115 H 0.02 0.54 -0.15 -0.55 8.24 8.10 2cv5H1 VAL 115 HA 0.08 0.01 0.36 -0.75 4.13 3.82 2cv5H1 VAL 115 HB 0.02 0.10 0.16 -0.04 2.12 2.36 2cv5H1 VAL 115 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 2cv5H1 VAL 115 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.93 2cv5H1 THR 116 H 0.03 0.58 -0.08 -0.55 8.28 8.26 2cv5H1 THR 116 HA 0.03 -0.01 0.36 -0.75 4.39 4.03 2cv5H1 THR 116 HB 0.02 0.16 0.21 -0.04 4.32 4.67 2cv5H1 THR 116 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 2cv5H1 LYS 117 H 0.04 0.55 -0.05 -0.55 8.42 8.40 2cv5H1 LYS 117 HA 0.02 -0.05 0.40 -0.75 4.32 3.94 2cv5H1 LYS 117 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 2cv5H1 LYS 117 HB3 0.06 0.08 0.15 -0.04 1.79 2.04 2cv5H1 LYS 117 HG2 0.04 0.00 -0.19 -0.04 1.46 1.28 2cv5H1 LYS 117 HG3 0.02 -0.06 0.04 -0.04 1.46 1.43 2cv5H1 LYS 117 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 2cv5H1 LYS 117 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2cv5H1 LYS 117 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 2cv5H1 LYS 117 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 2cv5H1 TYR 118 H 0.17 0.65 -0.12 -0.55 8.29 8.43 2cv5H1 TYR 118 HA 0.00 -0.07 0.31 -0.75 4.56 4.05 2cv5H1 TYR 118 HB2 0.00 -0.06 0.10 -0.04 3.06 3.06 2cv5H1 TYR 118 HB3 0.00 0.12 0.18 -0.04 2.98 3.24 2cv5H1 TYR 118 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.05 2cv5H1 TYR 118 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 2cv5H1 THR 119 H 0.09 0.59 -0.21 -0.55 8.28 8.20 2cv5H1 THR 119 HA -0.17 0.01 0.53 -0.75 4.39 4.00 2cv5H1 THR 119 HB 0.02 0.04 0.14 -0.04 4.32 4.48 2cv5H1 THR 119 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.07 2cv5H1 SER 120 H -0.01 0.73 0.02 -0.55 8.46 8.66 2cv5H1 SER 120 HA -0.03 -0.06 0.39 -0.75 4.49 4.04 2cv5H1 SER 120 HB2 -0.01 0.05 0.30 -0.04 3.95 4.25 2cv5H1 SER 120 HB3 -0.01 -0.09 0.12 -0.04 3.93 3.91 2cv5H1 ALA 121 H -0.02 0.07 0.04 -0.55 8.40 7.94 2cv5H1 ALA 121 HA -0.04 0.09 0.40 -0.75 4.34 4.03 2cv5H1 ALA 121 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40