============================================================================= 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. HIS 3 0.900 -7.902 20.994 31.811 -99.200 -91.000 TYR 8 0.840 -1.092 23.559 23.083 -99.200 -91.000 HIS 18 0.900 16.142 20.050 29.364 -99.200 -91.000 PHE 34 1.000 2.302 27.695 23.225 -99.200 -91.000 HIS 37 0.900 1.320 32.079 19.852 -99.200 -91.000 HIS 40 0.900 5.167 36.373 13.036 -99.200 -91.000 HIS 48 0.900 0.737 47.431 22.348 -99.200 -91.000 PHE 67 1.000 9.514 39.332 23.242 -99.200 -91.000 TYR 74 0.840 15.122 30.531 14.496 -99.200 -91.000 TYR 81 0.840 9.800 31.436 13.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gd8H1 SER 14 HA -0.03 0.05 0.24 -0.75 4.49 4.01 1gd8H1 SER 14 HB2 0.02 -0.07 0.17 -0.04 3.95 4.02 1gd8H1 SER 14 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 1gd8H1 SER 15 H 0.04 0.21 0.13 -0.55 8.46 8.30 1gd8H1 SER 15 HA -0.05 0.11 0.45 -0.75 4.49 4.24 1gd8H1 SER 15 HB2 -0.07 0.05 0.09 -0.04 3.95 3.98 1gd8H1 SER 15 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 1gd8H1 HIS 16 H 0.14 0.15 -0.23 -0.55 8.41 7.93 1gd8H1 HIS 16 HA -0.09 0.14 0.53 -0.75 4.63 4.45 1gd8H1 HIS 16 HB2 -0.08 0.04 0.04 -0.04 3.26 3.22 1gd8H1 HIS 16 HB3 -0.08 0.02 -0.02 -0.04 3.20 3.08 1gd8H1 HIS 16 HD2 -0.04 0.01 -0.00 -0.04 6.97 6.90 1gd8H1 HIS 16 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 1gd8H1 ARG 17 H -0.11 0.21 -0.30 -0.55 8.46 7.71 1gd8H1 ARG 17 HA -0.41 0.04 0.42 -0.75 4.34 3.63 1gd8H1 ARG 17 HB2 -0.31 0.13 0.20 -0.04 1.90 1.89 1gd8H1 ARG 17 HB3 -0.67 -0.02 0.03 -0.04 1.80 1.10 1gd8H1 ARG 17 HG2 -0.12 -0.07 0.02 -0.04 1.67 1.46 1gd8H1 ARG 17 HG3 -0.09 0.27 0.09 -0.04 1.67 1.91 1gd8H1 ARG 17 HD2 -0.01 0.04 0.03 -0.04 3.22 3.23 1gd8H1 ARG 17 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1gd8H1 LEU 18 H -0.31 0.58 0.02 -0.55 8.37 8.11 1gd8H1 LEU 18 HA -0.34 -0.01 0.32 -0.75 4.35 3.57 1gd8H1 LEU 18 HB2 -0.13 0.04 0.13 -0.04 1.64 1.64 1gd8H1 LEU 18 HB3 -0.08 0.06 -0.05 -0.04 1.64 1.54 1gd8H1 LEU 18 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 1gd8H1 LEU 18 HD13 0.07 0.00 0.02 -0.04 0.93 0.99 1gd8H1 LEU 18 HD23 -0.06 0.10 0.06 -0.04 0.89 0.94 1gd8H1 ALA 19 H -0.20 0.28 -0.55 -0.55 8.40 7.38 1gd8H1 ALA 19 HA -0.10 0.03 0.40 -0.75 4.34 3.91 1gd8H1 ALA 19 HB3 -0.14 0.04 0.11 -0.04 1.41 1.38 1gd8H1 LEU 20 H -0.25 0.51 -0.18 -0.55 8.37 7.90 1gd8H1 LEU 20 HA -0.05 -0.01 0.45 -0.75 4.35 3.98 1gd8H1 LEU 20 HB2 -0.19 0.18 0.31 -0.04 1.64 1.90 1gd8H1 LEU 20 HB3 -0.11 -0.08 0.16 -0.04 1.64 1.58 1gd8H1 LEU 20 HG -0.03 0.01 0.05 -0.04 1.64 1.63 1gd8H1 LEU 20 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 1gd8H1 LEU 20 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1gd8H1 TYR 21 H -0.39 0.57 0.02 -0.55 8.29 7.94 1gd8H1 TYR 21 HA -0.22 -0.05 0.31 -0.75 4.56 3.84 1gd8H1 TYR 21 HB2 -0.90 0.17 0.11 -0.04 3.06 2.40 1gd8H1 TYR 21 HB3 -1.91 -0.04 -0.04 -0.04 2.98 0.95 1gd8H1 TYR 21 HD2 -0.34 -0.03 -0.05 -0.04 7.15 6.69 1gd8H1 TYR 21 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.67 1gd8H1 ARG 22 H -0.15 0.63 -0.08 -0.55 8.46 8.31 1gd8H1 ARG 22 HA 0.25 -0.04 0.43 -0.75 4.34 4.23 1gd8H1 ARG 22 HB2 0.15 -0.14 0.18 -0.04 1.90 2.05 1gd8H1 ARG 22 HB3 0.13 0.15 0.16 -0.04 1.80 2.20 1gd8H1 ARG 22 HG2 -0.01 0.14 0.08 -0.04 1.67 1.84 1gd8H1 ARG 22 HG3 0.04 -0.09 -0.14 -0.04 1.67 1.44 1gd8H1 ARG 22 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 1gd8H1 ARG 22 HD3 0.07 0.02 0.13 -0.04 3.22 3.40 1gd8H1 ASN 23 H 0.00 0.55 -0.28 -0.55 8.53 8.25 1gd8H1 ASN 23 HA 0.04 0.00 0.53 -0.75 4.76 4.58 1gd8H1 ASN 23 HB2 0.00 0.02 0.18 -0.04 2.88 3.04 1gd8H1 ASN 23 HB3 0.01 0.30 0.34 -0.04 2.79 3.40 1gd8H1 ASN 23 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 1gd8H1 ASN 23 HD22 0.03 -0.01 0.08 -0.04 7.74 7.80 1gd8H1 GLN 24 H 0.05 0.58 0.00 -0.55 8.47 8.56 1gd8H1 GLN 24 HA 0.07 -0.00 0.34 -0.75 4.36 4.01 1gd8H1 GLN 24 HB2 0.09 0.14 0.09 -0.04 2.15 2.44 1gd8H1 GLN 24 HB3 0.08 -0.07 -0.05 -0.04 2.02 1.94 1gd8H1 GLN 24 HG2 0.06 -0.05 -0.06 -0.04 2.40 2.31 1gd8H1 GLN 24 HG3 0.05 0.23 -0.06 -0.04 2.39 2.58 1gd8H1 GLN 24 HE21 0.11 -0.03 -0.07 -0.04 6.97 6.94 1gd8H1 GLN 24 HE22 0.06 -0.02 -0.09 -0.04 7.69 7.60 1gd8H1 ALA 25 H 0.15 0.81 -0.03 -0.55 8.40 8.78 1gd8H1 ALA 25 HA 0.16 -0.01 0.30 -0.75 4.34 4.03 1gd8H1 ALA 25 HB3 0.33 0.01 0.03 -0.04 1.41 1.74 1gd8H1 LYS 26 H 0.11 0.60 -0.22 -0.55 8.42 8.35 1gd8H1 LYS 26 HA 0.06 -0.04 0.35 -0.75 4.32 3.94 1gd8H1 LYS 26 HB2 0.06 0.17 0.17 -0.04 1.87 2.23 1gd8H1 LYS 26 HB3 0.04 -0.08 0.02 -0.04 1.79 1.74 1gd8H1 LYS 26 HG2 0.08 -0.15 0.07 -0.04 1.46 1.42 1gd8H1 LYS 26 HG3 0.07 0.58 0.22 -0.04 1.46 2.29 1gd8H1 LYS 26 HD2 0.04 0.02 0.01 -0.04 1.69 1.71 1gd8H1 LYS 26 HD3 0.04 -0.09 -0.01 -0.04 1.68 1.58 1gd8H1 LYS 26 HE2 0.06 -0.11 -0.14 -0.04 2.99 2.76 1gd8H1 LYS 26 HE3 0.05 0.05 -0.09 -0.04 2.99 2.96 1gd8H1 SER 27 H 0.08 0.46 -0.20 -0.55 8.46 8.26 1gd8H1 SER 27 HA 0.13 0.01 0.50 -0.75 4.49 4.37 1gd8H1 SER 27 HB2 0.13 0.03 -0.02 -0.04 3.95 4.06 1gd8H1 SER 27 HB3 0.16 -0.04 0.12 -0.04 3.93 4.12 1gd8H1 LEU 28 H 0.09 0.47 -0.27 -0.55 8.37 8.11 1gd8H1 LEU 28 HA 0.09 0.06 0.30 -0.75 4.35 4.05 1gd8H1 LEU 28 HB2 0.08 0.02 -0.09 -0.04 1.64 1.60 1gd8H1 LEU 28 HB3 0.08 0.13 0.05 -0.04 1.64 1.86 1gd8H1 LEU 28 HG 0.06 -0.07 -0.25 -0.04 1.64 1.34 1gd8H1 LEU 28 HD13 0.04 -0.01 -0.35 -0.04 0.93 0.57 1gd8H1 LEU 28 HD23 0.05 -0.07 -0.39 -0.04 0.89 0.45 1gd8H1 LEU 29 H 0.05 0.55 -0.11 -0.55 8.37 8.32 1gd8H1 LEU 29 HA 0.03 0.05 0.41 -0.75 4.35 4.09 1gd8H1 LEU 29 HB2 0.03 0.08 0.12 -0.04 1.64 1.84 1gd8H1 LEU 29 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 1gd8H1 LEU 29 HG 0.04 -0.08 -0.07 -0.04 1.64 1.48 1gd8H1 LEU 29 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 1gd8H1 LEU 29 HD23 0.05 0.01 -0.12 -0.04 0.89 0.80 1gd8H1 THR 30 H -0.02 0.39 -0.20 -0.55 8.28 7.90 1gd8H1 THR 30 HA -0.11 0.03 0.48 -0.75 4.39 4.04 1gd8H1 THR 30 HB -0.27 0.01 0.23 -0.04 4.32 4.24 1gd8H1 THR 30 HG23 -0.61 -0.01 -0.13 -0.04 1.22 0.42 1gd8H1 HIS 31 H -0.06 0.57 0.07 -0.55 8.41 8.45 1gd8H1 HIS 31 HA 0.02 0.12 0.72 -0.75 4.63 4.74 1gd8H1 HIS 31 HB2 0.02 0.17 0.18 -0.04 3.26 3.60 1gd8H1 HIS 31 HB3 0.02 -0.06 0.16 -0.04 3.20 3.27 1gd8H1 HIS 31 HD2 0.02 0.09 0.19 -0.04 6.97 7.23 1gd8H1 HIS 31 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1gd8H1 GLY 32 H 0.06 0.35 -0.27 -0.55 8.43 8.02 1gd8H1 GLY 32 HA2 0.05 0.08 0.40 -0.51 4.01 4.04 1gd8H1 GLY 32 HA3 0.06 0.04 0.52 -0.51 4.01 4.12 1gd8H1 ARG 33 H 0.11 0.17 -0.31 -0.55 8.46 7.88 1gd8H1 ARG 33 HA 0.05 0.22 0.81 -0.75 4.34 4.67 1gd8H1 ARG 33 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 1gd8H1 ARG 33 HB3 0.04 0.09 -0.12 -0.04 1.80 1.76 1gd8H1 ARG 33 HG2 0.06 -0.03 -0.10 -0.04 1.67 1.57 1gd8H1 ARG 33 HG3 0.02 -0.08 -0.16 -0.04 1.67 1.41 1gd8H1 ARG 33 HD2 0.05 0.16 -0.12 -0.04 3.22 3.27 1gd8H1 ARG 33 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.13 1gd8H1 ILE 34 H 0.04 0.72 0.39 -0.55 8.25 8.85 1gd8H1 ILE 34 HA 0.03 0.10 0.67 -0.75 4.18 4.22 1gd8H1 ILE 34 HB 0.06 -0.00 -0.30 -0.04 1.89 1.60 1gd8H1 ILE 34 HG12 0.06 0.11 0.02 -0.04 1.49 1.64 1gd8H1 ILE 34 HG13 0.07 0.05 -0.02 -0.04 1.21 1.26 1gd8H1 ILE 34 HG23 0.04 -0.03 -0.25 -0.04 0.93 0.65 1gd8H1 ILE 34 HD13 0.03 -0.07 0.03 -0.04 0.88 0.84 1gd8H1 THR 35 H 0.02 0.24 0.17 -0.55 8.28 8.16 1gd8H1 THR 35 HA 0.02 0.28 1.13 -0.75 4.39 5.06 1gd8H1 THR 35 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1gd8H1 THR 35 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1gd8H1 THR 36 H 0.02 0.55 0.26 -0.55 8.28 8.55 1gd8H1 THR 36 HA 0.01 0.13 0.57 -0.75 4.39 4.35 1gd8H1 THR 36 HB 0.02 -0.12 0.10 -0.04 4.32 4.28 1gd8H1 THR 36 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 1gd8H1 THR 37 H 0.02 0.07 0.10 -0.55 8.28 7.92 1gd8H1 THR 37 HA 0.01 0.19 0.36 -0.75 4.39 4.19 1gd8H1 THR 37 HB 0.01 0.06 0.10 -0.04 4.32 4.45 1gd8H1 THR 37 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1gd8H1 VAL 38 H 0.01 0.51 0.24 -0.55 8.24 8.46 1gd8H1 VAL 38 HA 0.01 0.03 0.32 -0.75 4.13 3.74 1gd8H1 VAL 38 HB 0.01 -0.00 0.23 -0.04 2.12 2.31 1gd8H1 VAL 38 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1gd8H1 VAL 38 HG23 0.00 0.07 -0.08 -0.04 0.95 0.90 1gd8H1 PRO 39 HA 0.01 0.12 0.51 -0.51 4.44 4.57 1gd8H1 PRO 39 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 1gd8H1 PRO 39 HB3 0.02 0.08 0.05 -0.04 2.02 2.12 1gd8H1 PRO 39 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 1gd8H1 PRO 39 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1gd8H1 PRO 39 HD2 0.01 0.02 0.09 -0.04 3.68 3.76 1gd8H1 PRO 39 HD3 0.01 0.17 0.17 -0.04 3.65 3.95 1gd8H1 LYS 40 H 0.02 0.11 -0.23 -0.55 8.42 7.76 1gd8H1 LYS 40 HA 0.06 0.05 0.32 -0.75 4.32 3.99 1gd8H1 LYS 40 HB2 0.03 0.04 0.04 -0.04 1.87 1.93 1gd8H1 LYS 40 HB3 0.05 0.05 -0.07 -0.04 1.79 1.77 1gd8H1 LYS 40 HG2 0.05 0.06 0.02 -0.04 1.46 1.54 1gd8H1 LYS 40 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 1gd8H1 LYS 40 HD2 0.02 -0.24 0.09 -0.04 1.69 1.52 1gd8H1 LYS 40 HD3 0.03 0.07 0.03 -0.04 1.68 1.77 1gd8H1 LYS 40 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 1gd8H1 LYS 40 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1gd8H1 ALA 41 H 0.02 0.49 -0.51 -0.55 8.40 7.85 1gd8H1 ALA 41 HA 0.02 0.01 0.34 -0.75 4.34 3.95 1gd8H1 ALA 41 HB3 0.01 0.05 -0.10 -0.04 1.41 1.33 1gd8H1 LYS 42 H 0.00 0.45 -0.13 -0.55 8.42 8.19 1gd8H1 LYS 42 HA -0.01 0.04 0.42 -0.75 4.32 4.02 1gd8H1 LYS 42 HB2 0.00 0.06 0.15 -0.04 1.87 2.05 1gd8H1 LYS 42 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1gd8H1 LYS 42 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 1gd8H1 LYS 42 HG3 0.00 0.37 0.11 -0.04 1.46 1.90 1gd8H1 LYS 42 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1gd8H1 LYS 42 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1gd8H1 LYS 42 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 1gd8H1 LYS 42 HE3 0.00 -0.03 -0.20 -0.04 2.99 2.72 1gd8H1 GLU 43 H -0.01 0.53 -0.08 -0.55 8.60 8.49 1gd8H1 GLU 43 HA -0.07 0.06 0.44 -0.75 4.29 3.97 1gd8H1 GLU 43 HB2 -0.11 -0.03 -0.01 -0.04 2.09 1.89 1gd8H1 GLU 43 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1gd8H1 GLU 43 HG2 0.03 0.36 0.09 -0.04 2.34 2.79 1gd8H1 GLU 43 HG3 0.04 0.21 0.09 -0.04 2.34 2.64 1gd8H1 LEU 44 H -0.06 0.38 -0.42 -0.55 8.37 7.73 1gd8H1 LEU 44 HA -0.18 0.00 0.44 -0.75 4.35 3.86 1gd8H1 LEU 44 HB2 -0.00 0.13 0.07 -0.04 1.64 1.80 1gd8H1 LEU 44 HB3 0.01 0.13 0.09 -0.04 1.64 1.82 1gd8H1 LEU 44 HG 0.05 -0.00 -0.14 -0.04 1.64 1.51 1gd8H1 LEU 44 HD13 0.06 -0.01 -0.37 -0.04 0.93 0.57 1gd8H1 LEU 44 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.87 1gd8H1 ARG 45 H -0.01 0.63 -0.08 -0.55 8.46 8.45 1gd8H1 ARG 45 HA 0.01 -0.02 0.28 -0.75 4.34 3.86 1gd8H1 ARG 45 HB2 -0.01 0.00 -0.04 -0.04 1.90 1.82 1gd8H1 ARG 45 HB3 -0.00 0.12 0.04 -0.04 1.80 1.91 1gd8H1 ARG 45 HG2 -0.01 0.05 0.10 -0.04 1.67 1.77 1gd8H1 ARG 45 HG3 -0.02 0.04 -0.22 -0.04 1.67 1.43 1gd8H1 ARG 45 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1gd8H1 ARG 45 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.11 1gd8H1 GLY 46 H -0.03 0.39 -0.45 -0.55 8.43 7.80 1gd8H1 GLY 46 HA2 -0.00 0.01 0.46 -0.51 4.01 3.97 1gd8H1 GLY 46 HA3 -0.02 0.08 0.25 -0.51 4.01 3.82 1gd8H1 PHE 47 H 0.01 0.40 -0.20 -0.55 8.34 7.99 1gd8H1 PHE 47 HA -0.11 0.02 0.43 -0.75 4.62 4.20 1gd8H1 PHE 47 HB2 -0.55 0.04 0.13 -0.04 3.15 2.73 1gd8H1 PHE 47 HB3 -0.23 0.13 0.22 -0.04 3.06 3.14 1gd8H1 PHE 47 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.15 1gd8H1 PHE 47 HE2 0.11 0.00 -0.15 -0.04 7.38 7.30 1gd8H1 PHE 47 HZ 0.13 0.08 -0.16 -0.04 7.32 7.33 1gd8H1 VAL 48 H 0.06 0.64 -0.04 -0.55 8.24 8.36 1gd8H1 VAL 48 HA -0.23 0.03 0.40 -0.75 4.13 3.58 1gd8H1 VAL 48 HB 0.01 0.04 -0.01 -0.04 2.12 2.12 1gd8H1 VAL 48 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 1gd8H1 VAL 48 HG23 0.11 0.05 -0.08 -0.04 0.95 1.00 1gd8H1 ASP 49 H 0.01 0.56 -0.18 -0.55 8.40 8.24 1gd8H1 ASP 49 HA 0.22 -0.04 0.39 -0.75 4.63 4.45 1gd8H1 ASP 49 HB2 0.04 0.32 0.26 -0.04 2.71 3.28 1gd8H1 ASP 49 HB3 0.08 0.01 -0.03 -0.04 2.70 2.72 1gd8H1 HIS 50 H 0.07 0.43 -0.42 -0.55 8.41 7.94 1gd8H1 HIS 50 HA -0.02 0.01 0.46 -0.75 4.63 4.33 1gd8H1 HIS 50 HB2 -0.04 -0.06 0.10 -0.04 3.26 3.22 1gd8H1 HIS 50 HB3 -0.10 0.25 0.24 -0.04 3.20 3.55 1gd8H1 HIS 50 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 1gd8H1 HIS 50 HE1 -0.05 -0.01 -0.08 -0.04 7.75 7.57 1gd8H1 LEU 51 H -0.22 0.38 -0.15 -0.55 8.37 7.83 1gd8H1 LEU 51 HA -0.53 0.03 0.47 -0.75 4.35 3.57 1gd8H1 LEU 51 HB2 -0.24 0.10 0.11 -0.04 1.64 1.56 1gd8H1 LEU 51 HB3 -0.20 -0.05 0.02 -0.04 1.64 1.37 1gd8H1 LEU 51 HG -0.54 0.35 0.08 -0.04 1.64 1.49 1gd8H1 LEU 51 HD13 -0.51 -0.03 -0.09 -0.04 0.93 0.25 1gd8H1 LEU 51 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 1gd8H1 ILE 52 H -0.20 0.63 -0.10 -0.55 8.25 8.03 1gd8H1 ILE 52 HA -0.30 0.04 0.42 -0.75 4.18 3.58 1gd8H1 ILE 52 HB -0.58 0.04 0.01 -0.04 1.89 1.32 1gd8H1 ILE 52 HG12 -0.18 -0.05 -0.07 -0.04 1.49 1.15 1gd8H1 ILE 52 HG13 -0.17 0.35 0.03 -0.04 1.21 1.38 1gd8H1 ILE 52 HG23 -0.52 0.01 -0.10 -0.04 0.93 0.27 1gd8H1 ILE 52 HD13 -0.16 -0.03 -0.16 -0.04 0.88 0.50 1gd8H1 HIS 53 H -0.10 0.38 -0.37 -0.55 8.41 7.77 1gd8H1 HIS 53 HA -0.18 0.11 0.40 -0.75 4.63 4.20 1gd8H1 HIS 53 HB2 0.03 0.14 0.14 -0.04 3.26 3.53 1gd8H1 HIS 53 HB3 -0.09 0.07 0.09 -0.04 3.20 3.22 1gd8H1 HIS 53 HD2 0.16 -0.02 -0.06 -0.04 6.97 7.00 1gd8H1 HIS 53 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1gd8H1 LEU 54 H -0.17 0.38 -0.23 -0.55 8.37 7.80 1gd8H1 LEU 54 HA -0.05 0.01 0.42 -0.75 4.35 3.97 1gd8H1 LEU 54 HB2 -0.21 0.19 0.13 -0.04 1.64 1.71 1gd8H1 LEU 54 HB3 -0.05 -0.09 -0.03 -0.04 1.64 1.44 1gd8H1 LEU 54 HG -0.16 0.10 0.06 -0.04 1.64 1.60 1gd8H1 LEU 54 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 1gd8H1 LEU 54 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 1gd8H1 ALA 55 H -0.39 0.39 -0.33 -0.55 8.40 7.52 1gd8H1 ALA 55 HA -1.87 -0.03 0.37 -0.75 4.34 2.06 1gd8H1 ALA 55 HB3 -0.55 0.04 -0.06 -0.04 1.41 0.80 1gd8H1 LYS 56 H -0.36 0.36 -0.41 -0.55 8.42 7.46 1gd8H1 LYS 56 HA -0.22 0.08 0.44 -0.75 4.32 3.86 1gd8H1 LYS 56 HB2 -0.37 0.10 0.15 -0.04 1.87 1.71 1gd8H1 LYS 56 HB3 -0.21 -0.01 -0.02 -0.04 1.79 1.51 1gd8H1 LYS 56 HG2 -0.22 -0.08 -0.02 -0.04 1.46 1.09 1gd8H1 LYS 56 HG3 -0.40 0.17 0.01 -0.04 1.46 1.20 1gd8H1 LYS 56 HD2 -0.09 -0.01 -0.18 -0.04 1.69 1.37 1gd8H1 LYS 56 HD3 -0.10 -0.05 -0.16 -0.04 1.68 1.33 1gd8H1 LYS 56 HE2 -0.15 -0.17 -0.08 -0.04 2.99 2.54 1gd8H1 LYS 56 HE3 -0.28 -0.06 -0.01 -0.04 2.99 2.60 1gd8H1 ARG 57 H -0.22 0.37 -0.14 -0.55 8.46 7.92 1gd8H1 ARG 57 HA -0.06 0.03 0.38 -0.75 4.34 3.93 1gd8H1 ARG 57 HB2 -0.05 0.11 0.18 -0.04 1.90 2.11 1gd8H1 ARG 57 HB3 0.02 -0.17 -0.00 -0.04 1.80 1.60 1gd8H1 ARG 57 HG2 -0.07 0.11 0.04 -0.04 1.67 1.71 1gd8H1 ARG 57 HG3 0.07 -0.08 -0.00 -0.04 1.67 1.62 1gd8H1 ARG 57 HD2 0.01 0.05 0.04 -0.04 3.22 3.28 1gd8H1 ARG 57 HD3 0.06 -0.01 0.00 -0.04 3.22 3.23 1gd8H1 GLY 58 H -0.20 0.20 -0.72 -0.55 8.43 7.16 1gd8H1 GLY 58 HA2 0.31 -0.06 0.28 -0.51 4.01 4.04 1gd8H1 GLY 58 HA3 0.09 0.14 0.23 -0.51 4.01 3.95 1gd8H1 ASP 59 H 0.19 -0.04 -0.07 -0.55 8.40 7.93 1gd8H1 ASP 59 HA 0.08 0.35 1.05 -0.75 4.63 5.36 1gd8H1 ASP 59 HB2 0.12 -0.17 0.20 -0.04 2.71 2.82 1gd8H1 ASP 59 HB3 0.08 0.25 0.04 -0.04 2.70 3.04 1gd8H1 LEU 60 H 0.03 0.00 0.16 -0.55 8.37 8.01 1gd8H1 LEU 60 HA -0.08 0.12 0.41 -0.75 4.35 4.05 1gd8H1 LEU 60 HB2 -0.33 0.05 -0.00 -0.04 1.64 1.31 1gd8H1 LEU 60 HB3 -0.11 0.08 0.13 -0.04 1.64 1.70 1gd8H1 LEU 60 HG 0.06 -0.23 0.15 -0.04 1.64 1.58 1gd8H1 LEU 60 HD13 -0.12 0.03 0.04 -0.04 0.93 0.83 1gd8H1 LEU 60 HD23 0.03 0.05 0.17 -0.04 0.89 1.10 1gd8H1 HIS 61 H 0.07 0.10 -0.11 -0.55 8.41 7.92 1gd8H1 HIS 61 HA 0.02 0.12 0.45 -0.75 4.63 4.46 1gd8H1 HIS 61 HB2 0.03 0.01 0.01 -0.04 3.26 3.28 1gd8H1 HIS 61 HB3 0.03 0.05 0.02 -0.04 3.20 3.25 1gd8H1 HIS 61 HD2 0.02 -0.02 0.06 -0.04 6.97 6.98 1gd8H1 HIS 61 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1gd8H1 ALA 62 H 0.17 0.06 -0.24 -0.55 8.40 7.83 1gd8H1 ALA 62 HA 0.12 0.06 0.43 -0.75 4.34 4.20 1gd8H1 ALA 62 HB3 0.16 0.01 0.06 -0.04 1.41 1.60 1gd8H1 ARG 63 H 0.12 0.67 -0.11 -0.55 8.46 8.59 1gd8H1 ARG 63 HA -0.09 0.03 0.33 -0.75 4.34 3.86 1gd8H1 ARG 63 HB2 -0.44 0.08 0.02 -0.04 1.90 1.51 1gd8H1 ARG 63 HB3 -0.20 0.10 0.02 -0.04 1.80 1.68 1gd8H1 ARG 63 HG2 -0.32 -0.03 -0.10 -0.04 1.67 1.18 1gd8H1 ARG 63 HG3 -0.80 -0.04 0.04 -0.04 1.67 0.83 1gd8H1 ARG 63 HD2 -0.85 0.05 -0.06 -0.04 3.22 2.32 1gd8H1 ARG 63 HD3 -0.34 -0.01 -0.06 -0.04 3.22 2.77 1gd8H1 ARG 64 H 0.01 0.24 -0.53 -0.55 8.46 7.62 1gd8H1 ARG 64 HA -0.03 0.07 0.49 -0.75 4.34 4.12 1gd8H1 ARG 64 HB2 -0.03 0.04 0.09 -0.04 1.90 1.96 1gd8H1 ARG 64 HB3 0.03 0.11 0.16 -0.04 1.80 2.06 1gd8H1 ARG 64 HG2 0.03 -0.01 -0.33 -0.04 1.67 1.31 1gd8H1 ARG 64 HG3 0.00 -0.02 0.01 -0.04 1.67 1.61 1gd8H1 ARG 64 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1gd8H1 ARG 64 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1gd8H1 LEU 65 H 0.07 0.48 0.01 -0.55 8.37 8.39 1gd8H1 LEU 65 HA 0.07 0.03 0.43 -0.75 4.35 4.13 1gd8H1 LEU 65 HB2 0.08 0.10 0.16 -0.04 1.64 1.94 1gd8H1 LEU 65 HB3 0.09 -0.03 0.01 -0.04 1.64 1.68 1gd8H1 LEU 65 HG 0.08 -0.02 0.01 -0.04 1.64 1.66 1gd8H1 LEU 65 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 1gd8H1 LEU 65 HD23 0.09 0.09 0.07 -0.04 0.89 1.10 1gd8H1 VAL 66 H 0.10 0.52 -0.26 -0.55 8.24 8.06 1gd8H1 VAL 66 HA 0.07 0.02 0.45 -0.75 4.13 3.92 1gd8H1 VAL 66 HB 0.23 0.10 0.09 -0.04 2.12 2.49 1gd8H1 VAL 66 HG13 0.18 -0.01 -0.08 -0.04 0.97 1.02 1gd8H1 VAL 66 HG23 0.12 0.05 -0.04 -0.04 0.95 1.04 1gd8H1 LEU 67 H 0.04 0.40 -0.21 -0.55 8.37 8.05 1gd8H1 LEU 67 HA 0.04 0.17 0.53 -0.75 4.35 4.34 1gd8H1 LEU 67 HB2 -0.02 0.19 0.19 -0.04 1.64 1.96 1gd8H1 LEU 67 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 1gd8H1 LEU 67 HG -0.01 -0.06 -0.00 -0.04 1.64 1.52 1gd8H1 LEU 67 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1gd8H1 LEU 67 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 1gd8H1 ARG 68 H 0.05 0.43 -0.19 -0.55 8.46 8.19 1gd8H1 ARG 68 HA 0.04 -0.00 0.33 -0.75 4.34 3.96 1gd8H1 ARG 68 HB2 0.04 -0.00 0.07 -0.04 1.90 1.97 1gd8H1 ARG 68 HB3 0.07 0.09 0.11 -0.04 1.80 2.02 1gd8H1 ARG 68 HG2 0.06 0.01 -0.21 -0.04 1.67 1.49 1gd8H1 ARG 68 HG3 0.04 -0.04 0.01 -0.04 1.67 1.64 1gd8H1 ARG 68 HD2 0.07 0.02 -0.03 -0.04 3.22 3.24 1gd8H1 ARG 68 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.14 1gd8H1 ASP 69 H 0.11 0.25 -0.54 -0.55 8.40 7.68 1gd8H1 ASP 69 HA 0.15 0.06 0.64 -0.75 4.63 4.72 1gd8H1 ASP 69 HB2 0.19 0.22 0.13 -0.04 2.71 3.21 1gd8H1 ASP 69 HB3 0.29 -0.04 -0.03 -0.04 2.70 2.88 1gd8H1 LEU 70 H 0.12 0.80 0.09 -0.55 8.37 8.84 1gd8H1 LEU 70 HA 0.16 0.04 0.78 -0.75 4.35 4.58 1gd8H1 LEU 70 HB2 0.13 0.01 0.10 -0.04 1.64 1.84 1gd8H1 LEU 70 HB3 0.09 -0.01 0.20 -0.04 1.64 1.88 1gd8H1 LEU 70 HG 0.16 -0.01 0.00 -0.04 1.64 1.75 1gd8H1 LEU 70 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1gd8H1 LEU 70 HD23 0.08 -0.05 -0.07 -0.04 0.89 0.81 1gd8H1 GLN 71 H 0.07 0.16 -0.01 -0.55 8.47 8.15 1gd8H1 GLN 71 HA 0.04 0.30 0.51 -0.75 4.36 4.46 1gd8H1 GLN 71 HB2 0.02 -0.06 0.20 -0.04 2.15 2.27 1gd8H1 GLN 71 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1gd8H1 GLN 71 HG2 0.05 0.01 0.04 -0.04 2.40 2.46 1gd8H1 GLN 71 HG3 0.02 -0.05 0.03 -0.04 2.39 2.36 1gd8H1 GLN 71 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1gd8H1 GLN 71 HE22 0.05 0.10 -0.33 -0.04 7.69 7.46 1gd8H1 ASP 72 H 0.05 0.42 -0.60 -0.55 8.40 7.73 1gd8H1 ASP 72 HA 0.02 0.14 0.75 -0.75 4.63 4.79 1gd8H1 ASP 72 HB2 0.03 0.14 -0.08 -0.04 2.71 2.76 1gd8H1 ASP 72 HB3 0.04 -0.01 0.01 -0.04 2.70 2.70 1gd8H1 VAL 73 H 0.01 0.22 0.10 -0.55 8.24 8.01 1gd8H1 VAL 73 HA -0.01 0.15 0.50 -0.75 4.13 4.02 1gd8H1 VAL 73 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 1gd8H1 VAL 73 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1gd8H1 VAL 73 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 1gd8H1 LYS 74 H 0.00 0.13 0.00 -0.55 8.42 8.00 1gd8H1 LYS 74 HA 0.00 0.10 0.34 -0.75 4.32 4.00 1gd8H1 LYS 74 HB2 0.00 0.09 -0.10 -0.04 1.87 1.82 1gd8H1 LYS 74 HB3 -0.00 0.07 0.08 -0.04 1.79 1.90 1gd8H1 LYS 74 HG2 0.00 0.01 0.09 -0.04 1.46 1.52 1gd8H1 LYS 74 HG3 0.01 -0.14 0.05 -0.04 1.46 1.33 1gd8H1 LYS 74 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 1gd8H1 LYS 74 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1gd8H1 LYS 74 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 1gd8H1 LYS 74 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.90 1gd8H1 LEU 75 H 0.02 0.06 -0.51 -0.55 8.37 7.40 1gd8H1 LEU 75 HA 0.03 0.13 0.54 -0.75 4.35 4.30 1gd8H1 LEU 75 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 1gd8H1 LEU 75 HB3 0.04 0.03 -0.05 -0.04 1.64 1.62 1gd8H1 LEU 75 HG 0.02 -0.07 -0.05 -0.04 1.64 1.50 1gd8H1 LEU 75 HD13 0.04 0.03 -0.00 -0.04 0.93 0.96 1gd8H1 LEU 75 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 1gd8H1 VAL 76 H 0.04 0.48 0.04 -0.55 8.24 8.25 1gd8H1 VAL 76 HA 0.14 0.01 0.37 -0.75 4.13 3.90 1gd8H1 VAL 76 HB -0.01 0.03 0.21 -0.04 2.12 2.31 1gd8H1 VAL 76 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 1gd8H1 VAL 76 HG23 0.05 0.03 0.00 -0.04 0.95 1.00 1gd8H1 ARG 77 H 0.02 0.58 -0.34 -0.55 8.46 8.17 1gd8H1 ARG 77 HA 0.00 0.03 0.40 -0.75 4.34 4.01 1gd8H1 ARG 77 HB2 0.01 0.11 0.08 -0.04 1.90 2.06 1gd8H1 ARG 77 HB3 -0.00 -0.03 -0.00 -0.04 1.80 1.73 1gd8H1 ARG 77 HG2 -0.06 -0.04 -0.03 -0.04 1.67 1.50 1gd8H1 ARG 77 HG3 -0.03 0.28 0.02 -0.04 1.67 1.91 1gd8H1 ARG 77 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 1gd8H1 ARG 77 HD3 -0.03 -0.09 -0.17 -0.04 3.22 2.89 1gd8H1 LYS 78 H 0.04 0.42 -0.10 -0.55 8.42 8.23 1gd8H1 LYS 78 HA 0.03 0.01 0.37 -0.75 4.32 3.98 1gd8H1 LYS 78 HB2 0.02 0.04 0.16 -0.04 1.87 2.04 1gd8H1 LYS 78 HB3 0.03 0.06 0.27 -0.04 1.79 2.11 1gd8H1 LYS 78 HG2 0.02 -0.04 -0.23 -0.04 1.46 1.17 1gd8H1 LYS 78 HG3 0.02 -0.04 -0.00 -0.04 1.46 1.39 1gd8H1 LYS 78 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1gd8H1 LYS 78 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.58 1gd8H1 LYS 78 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1gd8H1 LYS 78 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.89 1gd8H1 LEU 79 H 0.08 0.72 -0.13 -0.55 8.37 8.49 1gd8H1 LEU 79 HA -0.01 -0.07 0.39 -0.75 4.35 3.91 1gd8H1 LEU 79 HB2 0.18 0.16 0.15 -0.04 1.64 2.10 1gd8H1 LEU 79 HB3 -0.11 -0.04 -0.04 -0.04 1.64 1.42 1gd8H1 LEU 79 HG 0.05 0.16 -0.06 -0.04 1.64 1.74 1gd8H1 LEU 79 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1gd8H1 LEU 79 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 1gd8H1 PHE 80 H 0.40 0.46 -0.10 -0.55 8.34 8.55 1gd8H1 PHE 80 HA -0.05 0.10 0.47 -0.75 4.62 4.39 1gd8H1 PHE 80 HB2 -0.03 0.07 0.20 -0.04 3.15 3.35 1gd8H1 PHE 80 HB3 -0.03 0.00 0.02 -0.04 3.06 3.01 1gd8H1 PHE 80 HD2 -0.03 0.22 0.11 -0.04 7.28 7.54 1gd8H1 PHE 80 HE2 -0.03 -0.10 -0.03 -0.04 7.38 7.17 1gd8H1 PHE 80 HZ -0.03 -0.07 -0.52 -0.04 7.32 6.66 1gd8H1 ASP 81 H 0.12 0.54 -0.01 -0.55 8.40 8.50 1gd8H1 ASP 81 HA 0.04 0.20 0.82 -0.75 4.63 4.93 1gd8H1 ASP 81 HB2 0.03 0.00 0.03 -0.04 2.71 2.74 1gd8H1 ASP 81 HB3 0.02 -0.04 0.14 -0.04 2.70 2.79 1gd8H1 GLU 82 H 0.02 0.27 -0.25 -0.55 8.60 8.10 1gd8H1 GLU 82 HA -0.01 0.16 0.99 -0.75 4.29 4.67 1gd8H1 GLU 82 HB2 0.00 -0.05 -0.06 -0.04 2.09 1.94 1gd8H1 GLU 82 HB3 0.01 0.27 0.23 -0.04 1.99 2.46 1gd8H1 GLU 82 HG2 -0.00 0.01 -0.29 -0.04 2.34 2.02 1gd8H1 GLU 82 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.25 1gd8H1 ILE 83 H -0.00 0.35 0.20 -0.55 8.25 8.25 1gd8H1 ILE 83 HA 0.01 0.08 0.51 -0.75 4.18 4.03 1gd8H1 ILE 83 HB -0.01 0.02 0.06 -0.04 1.89 1.91 1gd8H1 ILE 83 HG12 0.01 0.12 -0.16 -0.04 1.49 1.42 1gd8H1 ILE 83 HG13 0.02 -0.05 -0.06 -0.04 1.21 1.07 1gd8H1 ILE 83 HG23 0.16 -0.01 -0.01 -0.04 0.93 1.04 1gd8H1 ILE 83 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1gd8H1 ALA 84 H -0.07 0.76 0.12 -0.55 8.40 8.66 1gd8H1 ALA 84 HA -0.12 -0.03 0.32 -0.75 4.34 3.76 1gd8H1 ALA 84 HB3 -0.21 0.02 -0.12 -0.04 1.41 1.06 1gd8H1 PRO 85 HA -0.06 0.04 0.38 -0.51 4.44 4.29 1gd8H1 PRO 85 HB2 -0.06 0.08 -0.06 -0.04 2.28 2.21 1gd8H1 PRO 85 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.93 1gd8H1 PRO 85 HG2 -0.02 0.09 -0.18 -0.04 2.03 1.88 1gd8H1 PRO 85 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 1gd8H1 PRO 85 HD2 -0.04 0.00 -0.66 -0.04 3.68 2.94 1gd8H1 PRO 85 HD3 -0.06 0.35 -0.05 -0.04 3.65 3.85 1gd8H1 ARG 86 H -0.13 0.32 -0.51 -0.55 8.46 7.58 1gd8H1 ARG 86 HA -0.21 -0.02 0.38 -0.75 4.34 3.74 1gd8H1 ARG 86 HB2 -0.29 0.20 0.17 -0.04 1.90 1.94 1gd8H1 ARG 86 HB3 -0.90 -0.04 -0.02 -0.04 1.80 0.79 1gd8H1 ARG 86 HG2 -0.20 -0.08 0.09 -0.04 1.67 1.44 1gd8H1 ARG 86 HG3 -0.15 0.08 0.07 -0.04 1.67 1.62 1gd8H1 ARG 86 HD2 -0.29 -0.04 0.04 -0.04 3.22 2.89 1gd8H1 ARG 86 HD3 -0.12 -0.06 0.03 -0.04 3.22 3.03 1gd8H1 TYR 87 H -0.07 0.55 -0.32 -0.55 8.29 7.90 1gd8H1 TYR 87 HA 0.04 0.09 1.05 -0.75 4.56 4.99 1gd8H1 TYR 87 HB2 -0.15 0.07 0.08 -0.04 3.06 3.01 1gd8H1 TYR 87 HB3 0.28 -0.10 0.15 -0.04 2.98 3.27 1gd8H1 TYR 87 HD2 0.00 0.05 -0.02 -0.04 7.15 7.15 1gd8H1 TYR 87 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1gd8H1 ARG 88 H -0.03 0.41 -0.22 -0.55 8.46 8.08 1gd8H1 ARG 88 HA -0.00 0.09 0.46 -0.75 4.34 4.13 1gd8H1 ARG 88 HB2 -0.03 0.27 0.18 -0.04 1.90 2.28 1gd8H1 ARG 88 HB3 -0.02 -0.07 -0.05 -0.04 1.80 1.62 1gd8H1 ARG 88 HG2 -0.03 -0.08 0.04 -0.04 1.67 1.56 1gd8H1 ARG 88 HG3 -0.03 -0.00 0.08 -0.04 1.67 1.68 1gd8H1 ARG 88 HD2 -0.05 0.10 -0.04 -0.04 3.22 3.19 1gd8H1 ARG 88 HD3 -0.04 -0.06 0.04 -0.04 3.22 3.12 1gd8H1 ASP 89 H 0.03 0.04 -0.26 -0.55 8.40 7.66 1gd8H1 ASP 89 HA 0.02 0.12 0.66 -0.75 4.63 4.68 1gd8H1 ASP 89 HB2 0.02 -0.04 -0.00 -0.04 2.71 2.65 1gd8H1 ASP 89 HB3 0.00 -0.01 0.04 -0.04 2.70 2.68 1gd8H1 ARG 90 H 0.14 0.02 -0.12 -0.55 8.46 7.94 1gd8H1 ARG 90 HA 0.05 0.04 0.50 -0.75 4.34 4.18 1gd8H1 ARG 90 HB2 0.23 0.02 -0.02 -0.04 1.90 2.08 1gd8H1 ARG 90 HB3 0.02 0.03 0.09 -0.04 1.80 1.90 1gd8H1 ARG 90 HG2 0.27 -0.04 0.10 -0.04 1.67 1.96 1gd8H1 ARG 90 HG3 0.34 0.05 0.02 -0.04 1.67 2.04 1gd8H1 ARG 90 HD2 0.07 0.01 -0.01 -0.04 3.22 3.25 1gd8H1 ARG 90 HD3 0.07 -0.05 -0.10 -0.04 3.22 3.10 1gd8H1 GLN 91 H -0.01 0.11 0.03 -0.55 8.47 8.06 1gd8H1 GLN 91 HA 0.10 0.27 0.85 -0.75 4.36 4.81 1gd8H1 GLN 91 HB2 0.02 0.04 -0.04 -0.04 2.15 2.14 1gd8H1 GLN 91 HB3 0.01 -0.06 0.20 -0.04 2.02 2.13 1gd8H1 GLN 91 HG2 0.09 -0.02 0.06 -0.04 2.40 2.50 1gd8H1 GLN 91 HG3 0.05 0.09 -0.01 -0.04 2.39 2.48 1gd8H1 GLN 91 HE21 0.04 -0.04 0.02 -0.04 6.97 6.94 1gd8H1 GLN 91 HE22 0.08 0.01 0.01 -0.04 7.69 7.75 1gd8H1 GLY 92 H -0.35 0.25 -0.16 -0.55 8.43 7.62 1gd8H1 GLY 92 HA2 -0.44 -0.00 0.27 -0.51 4.01 3.32 1gd8H1 GLY 92 HA3 -0.20 0.19 0.80 -0.51 4.01 4.29 1gd8H1 GLY 93 H -0.32 0.11 0.12 -0.55 8.43 7.79 1gd8H1 GLY 93 HA2 -0.21 0.00 0.37 -0.51 4.01 3.66 1gd8H1 GLY 93 HA3 -0.21 0.08 0.35 -0.51 4.01 3.72 1gd8H1 TYR 94 H -0.33 0.02 0.02 -0.55 8.29 7.44 1gd8H1 TYR 94 HA -0.36 0.25 0.64 -0.75 4.56 4.34 1gd8H1 TYR 94 HB2 -0.30 -0.05 -0.07 -0.04 3.06 2.60 1gd8H1 TYR 94 HB3 -0.88 0.09 0.05 -0.04 2.98 2.20 1gd8H1 TYR 94 HD2 -0.32 -0.01 -0.02 -0.04 7.15 6.76 1gd8H1 TYR 94 HE2 0.02 0.17 -0.08 -0.04 6.85 6.92 1gd8H1 THR 95 H -0.05 0.03 -0.00 -0.55 8.28 7.71 1gd8H1 THR 95 HA -0.02 0.23 1.11 -0.75 4.39 4.96 1gd8H1 THR 95 HB 0.01 0.06 -0.07 -0.04 4.32 4.28 1gd8H1 THR 95 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.96 1gd8H1 ARG 96 H 0.00 0.92 0.36 -0.55 8.46 9.19 1gd8H1 ARG 96 HA -0.01 0.10 0.86 -0.75 4.34 4.54 1gd8H1 ARG 96 HB2 -0.00 0.00 -0.07 -0.04 1.90 1.79 1gd8H1 ARG 96 HB3 0.01 0.10 -0.02 -0.04 1.80 1.85 1gd8H1 ARG 96 HG2 0.01 -0.03 -0.38 -0.04 1.67 1.23 1gd8H1 ARG 96 HG3 0.00 -0.01 -0.11 -0.04 1.67 1.51 1gd8H1 ARG 96 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.06 1gd8H1 ARG 96 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1gd8H1 VAL 97 H -0.01 0.20 0.16 -0.55 8.24 8.05 1gd8H1 VAL 97 HA 0.01 0.36 1.06 -0.75 4.13 4.80 1gd8H1 VAL 97 HB -0.00 -0.02 0.06 -0.04 2.12 2.11 1gd8H1 VAL 97 HG13 0.00 -0.02 -0.28 -0.04 0.97 0.63 1gd8H1 VAL 97 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.65 1gd8H1 LEU 98 H 0.01 0.78 0.26 -0.55 8.37 8.86 1gd8H1 LEU 98 HA 0.00 0.16 1.05 -0.75 4.35 4.81 1gd8H1 LEU 98 HB2 0.01 -0.05 0.15 -0.04 1.64 1.70 1gd8H1 LEU 98 HB3 0.01 0.06 0.02 -0.04 1.64 1.68 1gd8H1 LEU 98 HG 0.00 0.04 -0.27 -0.04 1.64 1.37 1gd8H1 LEU 98 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 1gd8H1 LEU 98 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1gd8H1 LYS 99 H 0.00 0.15 0.13 -0.55 8.42 8.15 1gd8H1 LYS 99 HA 0.00 0.05 0.58 -0.75 4.32 4.20 1gd8H1 LYS 99 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 1gd8H1 LYS 99 HB3 0.00 0.15 0.01 -0.04 1.79 1.91 1gd8H1 LYS 99 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1gd8H1 LYS 99 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1gd8H1 LYS 99 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1gd8H1 LYS 99 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1gd8H1 LYS 99 HE2 0.00 -0.02 0.01 -0.04 2.99 2.93 1gd8H1 LYS 99 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.96 1gd8H1 LEU 100 H 0.00 0.65 0.28 -0.55 8.37 8.76 1gd8H1 LEU 100 HA 0.00 0.19 0.84 -0.75 4.35 4.63 1gd8H1 LEU 100 HB2 0.00 -0.12 -0.04 -0.04 1.64 1.44 1gd8H1 LEU 100 HB3 0.00 -0.02 0.08 -0.04 1.64 1.66 1gd8H1 LEU 100 HG 0.01 0.11 -0.74 -0.04 1.64 0.98 1gd8H1 LEU 100 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 1gd8H1 LEU 100 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1gd8H1 ALA 101 H 0.00 0.08 0.16 -0.55 8.40 8.09 1gd8H1 ALA 101 HA 0.00 0.17 0.56 -0.75 4.34 4.32 1gd8H1 ALA 101 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1gd8H1 GLU 102 H 0.00 -0.07 -0.03 -0.55 8.60 7.95 1gd8H1 GLU 102 HA 0.00 0.04 0.34 -0.75 4.29 3.92 1gd8H1 GLU 102 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1gd8H1 GLU 102 HB3 0.00 -0.03 -0.13 -0.04 1.99 1.80 1gd8H1 GLU 102 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1gd8H1 GLU 102 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 1gd8H1 ARG 103 H 0.00 0.11 0.01 -0.55 8.46 8.03 1gd8H1 ARG 103 HA 0.00 0.46 0.56 -0.75 4.34 4.61 1gd8H1 ARG 103 HB2 0.00 -0.11 0.18 -0.04 1.90 1.93 1gd8H1 ARG 103 HB3 0.00 0.10 0.15 -0.04 1.80 2.01 1gd8H1 ARG 103 HG2 0.00 0.20 -0.50 -0.04 1.67 1.33 1gd8H1 ARG 103 HG3 0.00 -0.07 -0.02 -0.04 1.67 1.54 1gd8H1 ARG 103 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 1gd8H1 ARG 103 HD3 0.00 -0.04 0.05 -0.04 3.22 3.19 1gd8H1 ARG 104 H 0.00 0.44 -0.11 -0.55 8.46 8.24 1gd8H1 ARG 104 HA 0.00 0.02 0.29 -0.75 4.34 3.90 1gd8H1 ARG 104 HB2 0.00 0.09 0.02 -0.04 1.90 1.97 1gd8H1 ARG 104 HB3 0.00 -0.30 0.09 -0.04 1.80 1.56 1gd8H1 ARG 104 HG2 0.00 0.16 -0.36 -0.04 1.67 1.43 1gd8H1 ARG 104 HG3 0.00 0.05 -0.06 -0.04 1.67 1.62 1gd8H1 ARG 104 HD2 0.00 0.07 -0.07 -0.04 3.22 3.18 1gd8H1 ARG 104 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.07 1gd8H1 ARG 105 H 0.00 0.11 0.15 -0.55 8.46 8.17 1gd8H1 ARG 105 HA 0.00 0.04 0.50 -0.75 4.34 4.13 1gd8H1 ARG 105 HB2 0.00 0.05 0.08 -0.04 1.90 1.98 1gd8H1 ARG 105 HB3 0.00 0.04 0.16 -0.04 1.80 1.96 1gd8H1 ARG 105 HG2 0.00 0.01 0.16 -0.04 1.67 1.80 1gd8H1 ARG 105 HG3 0.00 0.05 0.07 -0.04 1.67 1.75 1gd8H1 ARG 105 HD2 0.00 0.04 0.08 -0.04 3.22 3.31 1gd8H1 ARG 105 HD3 0.00 -0.20 0.17 -0.04 3.22 3.15 1gd8H1 GLY 106 H 0.00 0.12 0.19 -0.55 8.43 8.20 1gd8H1 GLY 106 HA2 0.00 0.05 0.38 -0.51 4.01 3.93 1gd8H1 GLY 106 HA3 0.00 0.12 0.63 -0.51 4.01 4.26 1gd8H1 ASP 107 H 0.00 0.28 0.19 -0.55 8.40 8.31 1gd8H1 ASP 107 HA 0.00 0.21 0.75 -0.75 4.63 4.84 1gd8H1 ASP 107 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 1gd8H1 ASP 107 HB3 0.00 0.07 -0.07 -0.04 2.70 2.65 1gd8H1 GLY 108 H 0.00 0.32 0.18 -0.55 8.43 8.38 1gd8H1 GLY 108 HA2 0.00 0.31 -0.31 -0.51 4.01 3.50 1gd8H1 GLY 108 HA3 0.00 0.07 0.32 -0.51 4.01 3.90 1gd8H1 ALA 109 H 0.00 0.04 -0.26 -0.55 8.40 7.63 1gd8H1 ALA 109 HA 0.00 0.17 0.25 -0.75 4.34 4.00 1gd8H1 ALA 109 HB3 0.00 -0.03 -0.01 -0.04 1.41 1.33 1gd8H1 PRO 110 HA 0.00 0.27 0.58 -0.51 4.44 4.79 1gd8H1 PRO 110 HB2 0.00 0.02 0.19 -0.04 2.28 2.46 1gd8H1 PRO 110 HB3 0.00 0.11 0.19 -0.04 2.02 2.28 1gd8H1 PRO 110 HG2 0.01 -0.32 0.27 -0.04 2.03 1.94 1gd8H1 PRO 110 HG3 0.00 0.08 0.16 -0.04 2.03 2.23 1gd8H1 PRO 110 HD2 0.00 -0.02 0.21 -0.04 3.68 3.84 1gd8H1 PRO 110 HD3 0.00 0.25 0.20 -0.04 3.65 4.06 1gd8H1 LEU 111 H 0.00 0.49 0.28 -0.55 8.37 8.59 1gd8H1 LEU 111 HA 0.01 0.09 0.43 -0.75 4.35 4.12 1gd8H1 LEU 111 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.57 1gd8H1 LEU 111 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1gd8H1 LEU 111 HG 0.00 0.06 -0.24 -0.04 1.64 1.42 1gd8H1 LEU 111 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 1gd8H1 LEU 111 HD23 0.01 -0.04 -0.28 -0.04 0.89 0.54 1gd8H1 ALA 112 H 0.01 0.60 0.28 -0.55 8.40 8.74 1gd8H1 ALA 112 HA 0.01 0.15 0.77 -0.75 4.34 4.50 1gd8H1 ALA 112 HB3 0.01 0.01 -0.25 -0.04 1.41 1.13 1gd8H1 LEU 113 H 0.01 0.79 0.26 -0.55 8.37 8.88 1gd8H1 LEU 113 HA 0.01 0.18 1.05 -0.75 4.35 4.84 1gd8H1 LEU 113 HB2 0.01 -0.06 0.05 -0.04 1.64 1.59 1gd8H1 LEU 113 HB3 0.01 0.01 0.19 -0.04 1.64 1.82 1gd8H1 LEU 113 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 1gd8H1 LEU 113 HD13 0.02 0.01 -0.39 -0.04 0.93 0.52 1gd8H1 LEU 113 HD23 0.02 0.05 -0.03 -0.04 0.89 0.89 1gd8H1 VAL 114 H 0.02 0.78 0.41 -0.55 8.24 8.91 1gd8H1 VAL 114 HA 0.02 0.33 1.10 -0.75 4.13 4.82 1gd8H1 VAL 114 HB 0.03 -0.05 0.04 -0.04 2.12 2.10 1gd8H1 VAL 114 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 1gd8H1 VAL 114 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.76 1gd8H1 GLU 115 H 0.02 0.65 0.37 -0.55 8.60 9.09 1gd8H1 GLU 115 HA 0.04 0.12 0.61 -0.75 4.29 4.30 1gd8H1 GLU 115 HB2 0.04 0.23 0.25 -0.04 2.09 2.57 1gd8H1 GLU 115 HB3 0.03 -0.05 -0.07 -0.04 1.99 1.87 1gd8H1 GLU 115 HG2 0.02 -0.07 -0.18 -0.04 2.34 2.07 1gd8H1 GLU 115 HG3 0.03 -0.02 -0.29 -0.04 2.34 2.01 1gd8H1 LEU 116 H 0.05 0.37 0.22 -0.55 8.37 8.46 1gd8H1 LEU 116 HA 0.01 0.04 0.82 -0.75 4.35 4.46 1gd8H1 LEU 116 HB2 0.08 0.02 0.16 -0.04 1.64 1.85 1gd8H1 LEU 116 HB3 0.11 0.15 0.06 -0.04 1.64 1.91 1gd8H1 LEU 116 HG 0.04 -0.01 -0.03 -0.04 1.64 1.60 1gd8H1 LEU 116 HD13 0.08 0.00 -0.03 -0.04 0.93 0.95 1gd8H1 LEU 116 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1gd8H1 VAL 117 H -0.00 0.59 0.31 -0.55 8.24 8.58 1gd8H1 VAL 117 HA 0.05 0.01 0.39 -0.75 4.13 3.84 1gd8H1 VAL 117 HB 0.00 -0.07 -0.09 -0.04 2.12 1.92 1gd8H1 VAL 117 HG13 0.02 0.16 0.09 -0.04 0.97 1.20 1gd8H1 VAL 117 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 1gd8H1 GLU 118 H 0.07 0.27 0.07 -0.55 8.60 8.47 1gd8H1 GLU 118 HA 0.10 0.07 0.18 -0.75 4.29 3.88 1gd8H1 GLU 118 HB2 0.14 0.17 0.28 -0.04 2.09 2.65 1gd8H1 GLU 118 HB3 0.11 0.06 -0.46 -0.04 1.99 1.66 1gd8H1 GLU 118 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1gd8H1 GLU 118 HG3 0.01 0.01 0.05 -0.04 2.34 2.36