============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 19 1.000 5.728 1.426 6.585 -99.200 -91.000 PHE 25 1.000 16.179 -9.017 10.089 -99.200 -91.000 PHE 39 1.000 -6.119 -8.712 1.187 -99.200 -91.000 TYR 44 0.840 5.917 1.437 -5.094 -99.200 -91.000 HIS 50 0.900 19.590 -2.283 10.239 -99.200 -91.000 HIS 55 0.900 20.615 -10.032 7.332 -99.200 -91.000 PHE 61 1.000 7.924 2.713 3.073 -99.200 -91.000 PHE 64 1.000 -3.150 -3.417 -2.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4hA8 GLY 1 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.65 1x4hA8 GLY 1 HA3 -0.00 -0.10 0.24 -0.51 4.01 3.64 1x4hA8 SER 2 H -0.00 0.12 0.09 -0.55 8.46 8.11 1x4hA8 SER 2 HA -0.00 -0.01 0.30 -0.75 4.49 4.03 1x4hA8 SER 2 HB2 -0.00 0.00 -0.10 -0.04 3.95 3.81 1x4hA8 SER 2 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 1x4hA8 SER 3 H -0.00 0.06 -0.39 -0.55 8.46 7.58 1x4hA8 SER 3 HA -0.00 0.14 0.96 -0.75 4.49 4.83 1x4hA8 SER 3 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 1x4hA8 SER 3 HB3 -0.00 -0.06 -0.02 -0.04 3.93 3.81 1x4hA8 GLY 4 H -0.00 0.18 0.04 -0.55 8.43 8.09 1x4hA8 GLY 4 HA2 -0.00 0.15 0.46 -0.51 4.01 4.11 1x4hA8 GLY 4 HA3 -0.01 0.03 0.28 -0.51 4.01 3.81 1x4hA8 SER 5 H -0.00 0.09 0.06 -0.55 8.46 8.06 1x4hA8 SER 5 HA -0.00 0.01 0.41 -0.75 4.49 4.16 1x4hA8 SER 5 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.06 1x4hA8 SER 5 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 1x4hA8 SER 6 H -0.00 0.07 0.33 -0.55 8.46 8.31 1x4hA8 SER 6 HA -0.00 0.08 0.61 -0.75 4.49 4.43 1x4hA8 SER 6 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 1x4hA8 SER 6 HB3 -0.01 0.06 0.14 -0.04 3.93 4.09 1x4hA8 GLY 7 H -0.00 0.08 0.14 -0.55 8.43 8.11 1x4hA8 GLY 7 HA2 -0.00 0.18 0.78 -0.51 4.01 4.45 1x4hA8 GLY 7 HA3 -0.00 0.03 0.32 -0.51 4.01 3.84 1x4hA8 LEU 8 H 0.00 0.08 0.13 -0.55 8.37 8.04 1x4hA8 LEU 8 HA 0.00 0.08 0.44 -0.75 4.35 4.11 1x4hA8 LEU 8 HB2 0.00 0.11 0.06 -0.04 1.64 1.77 1x4hA8 LEU 8 HB3 0.00 -0.03 0.13 -0.04 1.64 1.71 1x4hA8 LEU 8 HG 0.00 -0.10 0.13 -0.04 1.64 1.62 1x4hA8 LEU 8 HD13 0.00 0.03 -0.13 -0.04 0.93 0.79 1x4hA8 LEU 8 HD23 0.00 -0.00 0.04 -0.04 0.89 0.88 1x4hA8 PRO 9 HA 0.00 0.02 0.44 -0.51 4.44 4.40 1x4hA8 PRO 9 HB2 0.01 0.08 -0.07 -0.04 2.28 2.26 1x4hA8 PRO 9 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1x4hA8 PRO 9 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1x4hA8 PRO 9 HG3 0.00 -0.02 0.08 -0.04 2.03 2.06 1x4hA8 PRO 9 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1x4hA8 PRO 9 HD3 0.00 0.18 0.22 -0.04 3.65 4.00 1x4hA8 SER 10 H 0.01 0.01 0.15 -0.55 8.46 8.08 1x4hA8 SER 10 HA 0.01 0.25 0.91 -0.75 4.49 4.90 1x4hA8 SER 10 HB2 0.00 -0.08 0.15 -0.04 3.95 3.98 1x4hA8 SER 10 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 1x4hA8 ASP 11 H 0.01 0.02 0.15 -0.55 8.40 8.03 1x4hA8 ASP 11 HA 0.01 -0.04 0.39 -0.75 4.63 4.24 1x4hA8 ASP 11 HB2 0.01 -0.00 0.16 -0.04 2.71 2.83 1x4hA8 ASP 11 HB3 0.01 -0.00 0.17 -0.04 2.70 2.84 1x4hA8 VAL 12 H 0.01 0.03 0.29 -0.55 8.24 8.01 1x4hA8 VAL 12 HA 0.01 0.13 0.61 -0.75 4.13 4.13 1x4hA8 VAL 12 HB 0.01 -0.11 0.17 -0.04 2.12 2.15 1x4hA8 VAL 12 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1x4hA8 VAL 12 HG23 0.01 0.06 0.08 -0.04 0.95 1.06 1x4hA8 THR 13 H 0.01 -0.03 0.07 -0.55 8.28 7.78 1x4hA8 THR 13 HA 0.02 0.03 0.32 -0.75 4.39 4.00 1x4hA8 THR 13 HB 0.01 0.03 0.03 -0.04 4.32 4.35 1x4hA8 THR 13 HG23 0.01 -0.00 0.06 -0.04 1.22 1.25 1x4hA8 GLU 14 H 0.02 0.08 0.12 -0.55 8.60 8.28 1x4hA8 GLU 14 HA 0.04 0.08 0.45 -0.75 4.29 4.11 1x4hA8 GLU 14 HB2 0.03 -0.03 0.21 -0.04 2.09 2.26 1x4hA8 GLU 14 HB3 0.06 0.01 0.09 -0.04 1.99 2.10 1x4hA8 GLU 14 HG2 0.06 0.05 0.07 -0.04 2.34 2.47 1x4hA8 GLU 14 HG3 0.04 0.01 0.09 -0.04 2.34 2.43 1x4hA8 GLY 15 H 0.04 0.26 0.22 -0.55 8.43 8.41 1x4hA8 GLY 15 HA2 0.04 0.20 0.82 -0.51 4.01 4.56 1x4hA8 GLY 15 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 1x4hA8 LYS 16 H 0.07 0.16 -0.18 -0.55 8.42 7.91 1x4hA8 LYS 16 HA 0.07 0.20 0.99 -0.75 4.32 4.83 1x4hA8 LYS 16 HB2 0.11 0.08 -0.02 -0.04 1.87 2.00 1x4hA8 LYS 16 HB3 0.11 -0.01 -0.13 -0.04 1.79 1.72 1x4hA8 LYS 16 HG2 0.05 -0.07 -0.20 -0.04 1.46 1.19 1x4hA8 LYS 16 HG3 0.06 -0.15 -0.17 -0.04 1.46 1.15 1x4hA8 LYS 16 HD2 0.09 0.20 -0.28 -0.04 1.69 1.66 1x4hA8 LYS 16 HD3 0.08 -0.30 -0.81 -0.04 1.68 0.61 1x4hA8 LYS 16 HE2 0.05 0.31 0.12 -0.04 2.99 3.43 1x4hA8 LYS 16 HE3 0.04 -0.09 0.02 -0.04 2.99 2.92 1x4hA8 THR 17 H 0.09 0.27 0.19 -0.55 8.28 8.28 1x4hA8 THR 17 HA 0.08 0.22 0.92 -0.75 4.39 4.85 1x4hA8 THR 17 HB 0.09 0.31 -0.04 -0.04 4.32 4.64 1x4hA8 THR 17 HG23 0.15 -0.08 -0.11 -0.04 1.22 1.15 1x4hA8 VAL 18 H 0.08 0.51 0.23 -0.55 8.24 8.51 1x4hA8 VAL 18 HA 0.10 0.15 0.63 -0.75 4.13 4.26 1x4hA8 VAL 18 HB 0.07 0.04 -0.11 -0.04 2.12 2.08 1x4hA8 VAL 18 HG13 0.30 0.04 -0.34 -0.04 0.97 0.92 1x4hA8 VAL 18 HG23 -0.15 0.03 -0.21 -0.04 0.95 0.58 1x4hA8 PHE 19 H 0.15 0.71 0.35 -0.55 8.34 9.00 1x4hA8 PHE 19 HA -0.16 0.22 1.24 -0.75 4.62 5.16 1x4hA8 PHE 19 HB2 0.09 -0.10 0.08 -0.04 3.15 3.17 1x4hA8 PHE 19 HB3 -0.02 0.06 0.19 -0.04 3.06 3.25 1x4hA8 PHE 19 HD2 -0.79 0.01 -0.05 -0.04 7.28 6.41 1x4hA8 PHE 19 HE2 -0.58 -0.07 -0.11 -0.04 7.38 6.58 1x4hA8 PHE 19 HZ -0.17 -0.04 -0.03 -0.04 7.32 7.03 1x4hA8 ILE 20 H -0.56 0.59 0.34 -0.55 8.25 8.07 1x4hA8 ILE 20 HA -0.36 0.32 0.79 -0.75 4.18 4.17 1x4hA8 ILE 20 HB -0.32 -0.10 -0.01 -0.04 1.89 1.42 1x4hA8 ILE 20 HG12 -0.13 0.02 -0.19 -0.04 1.49 1.15 1x4hA8 ILE 20 HG13 -0.16 -0.02 -0.34 -0.04 1.21 0.65 1x4hA8 ILE 20 HG23 -0.19 -0.00 -0.19 -0.04 0.93 0.51 1x4hA8 ILE 20 HD13 -0.16 0.04 -0.20 -0.04 0.88 0.52 1x4hA8 ARG 21 H -0.34 0.38 0.33 -0.55 8.46 8.28 1x4hA8 ARG 21 HA -0.43 0.19 1.10 -0.75 4.34 4.44 1x4hA8 ARG 21 HB2 -0.19 0.06 0.17 -0.04 1.90 1.91 1x4hA8 ARG 21 HB3 -0.12 0.00 0.05 -0.04 1.80 1.69 1x4hA8 ARG 21 HG2 -0.08 -0.00 0.06 -0.04 1.67 1.61 1x4hA8 ARG 21 HG3 -0.36 0.02 -0.20 -0.04 1.67 1.10 1x4hA8 ARG 21 HD2 0.26 -0.02 -0.04 -0.04 3.22 3.38 1x4hA8 ARG 21 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 1x4hA8 ASN 22 H -0.15 0.35 0.33 -0.55 8.53 8.51 1x4hA8 ASN 22 HA -0.11 -0.01 0.42 -0.75 4.76 4.30 1x4hA8 ASN 22 HB2 -0.08 -0.13 -0.18 -0.04 2.88 2.44 1x4hA8 ASN 22 HB3 -0.09 0.41 0.49 -0.04 2.79 3.56 1x4hA8 ASN 22 HD21 -0.06 0.60 0.22 -0.04 7.03 7.75 1x4hA8 ASN 22 HD22 -0.05 -0.13 0.10 -0.04 7.74 7.61 1x4hA8 LEU 23 H -0.16 0.25 -0.10 -0.55 8.37 7.81 1x4hA8 LEU 23 HA -0.11 0.11 0.41 -0.75 4.35 4.01 1x4hA8 LEU 23 HB2 -0.14 -0.11 -0.18 -0.04 1.64 1.16 1x4hA8 LEU 23 HB3 -0.10 0.09 -0.19 -0.04 1.64 1.39 1x4hA8 LEU 23 HG -0.20 -0.00 -0.52 -0.04 1.64 0.87 1x4hA8 LEU 23 HD13 -0.15 0.00 -0.39 -0.04 0.93 0.36 1x4hA8 LEU 23 HD23 -0.10 -0.00 -0.20 -0.04 0.89 0.54 1x4hA8 SER 24 H -0.07 0.08 0.05 -0.55 8.46 7.96 1x4hA8 SER 24 HA -0.13 0.17 0.66 -0.75 4.49 4.44 1x4hA8 SER 24 HB2 -0.04 0.21 -0.02 -0.04 3.95 4.07 1x4hA8 SER 24 HB3 -0.02 -0.13 0.00 -0.04 3.93 3.74 1x4hA8 PHE 25 H -0.07 0.18 0.15 -0.55 8.34 8.04 1x4hA8 PHE 25 HA 0.00 0.25 0.39 -0.75 4.62 4.51 1x4hA8 PHE 25 HB2 -0.06 -0.04 0.16 -0.04 3.15 3.17 1x4hA8 PHE 25 HB3 -0.08 0.01 0.01 -0.04 3.06 2.95 1x4hA8 PHE 25 HD2 -0.03 -0.07 0.11 -0.04 7.28 7.26 1x4hA8 PHE 25 HE2 0.02 -0.06 -0.12 -0.04 7.38 7.17 1x4hA8 PHE 25 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 1x4hA8 ASP 26 H 0.11 0.02 -0.24 -0.55 8.40 7.74 1x4hA8 ASP 26 HA 0.07 0.07 0.38 -0.75 4.63 4.41 1x4hA8 ASP 26 HB2 0.04 0.01 0.06 -0.04 2.71 2.79 1x4hA8 ASP 26 HB3 0.04 -0.04 0.01 -0.04 2.70 2.66 1x4hA8 SER 27 H 0.03 0.11 -0.53 -0.55 8.46 7.53 1x4hA8 SER 27 HA 0.01 -0.10 0.25 -0.75 4.49 3.90 1x4hA8 SER 27 HB2 -0.01 -0.13 -0.02 -0.04 3.95 3.75 1x4hA8 SER 27 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.86 1x4hA8 GLU 28 H 0.01 0.05 0.14 -0.55 8.60 8.26 1x4hA8 GLU 28 HA 0.04 0.27 0.84 -0.75 4.29 4.68 1x4hA8 GLU 28 HB2 0.02 -0.19 0.12 -0.04 2.09 2.00 1x4hA8 GLU 28 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 1x4hA8 GLU 28 HG2 0.04 0.29 -0.12 -0.04 2.34 2.51 1x4hA8 GLU 28 HG3 0.03 0.08 -0.16 -0.04 2.34 2.25 1x4hA8 GLU 29 H 0.03 0.30 0.10 -0.55 8.60 8.49 1x4hA8 GLU 29 HA 0.01 0.05 0.23 -0.75 4.29 3.83 1x4hA8 GLU 29 HB2 0.04 0.05 0.16 -0.04 2.09 2.30 1x4hA8 GLU 29 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 1x4hA8 GLU 29 HG2 0.03 0.01 -0.04 -0.04 2.34 2.31 1x4hA8 GLU 29 HG3 0.04 -0.13 -0.15 -0.04 2.34 2.05 1x4hA8 GLU 30 H 0.02 0.06 -0.38 -0.55 8.60 7.75 1x4hA8 GLU 30 HA 0.01 0.10 0.39 -0.75 4.29 4.03 1x4hA8 GLU 30 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1x4hA8 GLU 30 HB3 0.01 0.07 0.04 -0.04 1.99 2.06 1x4hA8 GLU 30 HG2 0.02 0.01 0.03 -0.04 2.34 2.35 1x4hA8 GLU 30 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 1x4hA8 ALA 31 H 0.01 0.06 -0.06 -0.55 8.40 7.87 1x4hA8 ALA 31 HA 0.00 0.07 0.36 -0.75 4.34 4.02 1x4hA8 ALA 31 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1x4hA8 LEU 32 H -0.00 0.63 -0.14 -0.55 8.37 8.31 1x4hA8 LEU 32 HA -0.02 0.01 0.24 -0.75 4.35 3.83 1x4hA8 LEU 32 HB2 -0.02 -0.05 -0.14 -0.04 1.64 1.39 1x4hA8 LEU 32 HB3 -0.02 0.10 -0.05 -0.04 1.64 1.63 1x4hA8 LEU 32 HG -0.06 -0.01 -0.14 -0.04 1.64 1.39 1x4hA8 LEU 32 HD13 -0.06 -0.00 -0.24 -0.04 0.93 0.59 1x4hA8 LEU 32 HD23 -0.07 0.01 -0.41 -0.04 0.89 0.38 1x4hA8 GLY 33 H -0.02 0.54 -0.24 -0.55 8.43 8.17 1x4hA8 GLY 33 HA2 -0.07 -0.03 0.36 -0.51 4.01 3.77 1x4hA8 GLY 33 HA3 -0.04 0.10 0.29 -0.51 4.01 3.85 1x4hA8 GLU 34 H -0.01 0.60 -0.07 -0.55 8.60 8.57 1x4hA8 GLU 34 HA 0.00 -0.02 0.32 -0.75 4.29 3.83 1x4hA8 GLU 34 HB2 0.00 0.12 0.14 -0.04 2.09 2.31 1x4hA8 GLU 34 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1x4hA8 GLU 34 HG2 0.00 -0.03 0.03 -0.04 2.34 2.29 1x4hA8 GLU 34 HG3 -0.00 0.13 0.06 -0.04 2.34 2.49 1x4hA8 VAL 35 H 0.01 0.35 -0.85 -0.55 8.24 7.19 1x4hA8 VAL 35 HA 0.03 0.08 0.55 -0.75 4.13 4.03 1x4hA8 VAL 35 HB 0.03 0.20 0.14 -0.04 2.12 2.45 1x4hA8 VAL 35 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.87 1x4hA8 VAL 35 HG23 0.01 -0.03 -0.11 -0.04 0.95 0.78 1x4hA8 LEU 36 H 0.05 0.38 0.09 -0.55 8.37 8.35 1x4hA8 LEU 36 HA 0.46 0.07 0.41 -0.75 4.35 4.53 1x4hA8 LEU 36 HB2 -0.10 0.04 -0.03 -0.04 1.64 1.51 1x4hA8 LEU 36 HB3 0.16 -0.04 -0.05 -0.04 1.64 1.67 1x4hA8 LEU 36 HG 0.00 0.18 0.01 -0.04 1.64 1.79 1x4hA8 LEU 36 HD13 -0.14 -0.03 -0.17 -0.04 0.93 0.54 1x4hA8 LEU 36 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.81 1x4hA8 GLN 37 H 0.05 0.61 -0.32 -0.55 8.47 8.26 1x4hA8 GLN 37 HA 0.12 0.22 0.27 -0.75 4.36 4.23 1x4hA8 GLN 37 HB2 0.02 0.13 -0.04 -0.04 2.15 2.21 1x4hA8 GLN 37 HB3 0.03 -0.06 -0.09 -0.04 2.02 1.85 1x4hA8 GLN 37 HG2 0.01 -0.12 -0.00 -0.04 2.40 2.24 1x4hA8 GLN 37 HG3 -0.01 0.07 -0.34 -0.04 2.39 2.08 1x4hA8 GLN 37 HE21 -0.00 -0.01 -0.14 -0.04 6.97 6.77 1x4hA8 GLN 37 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1x4hA8 GLN 38 H 0.02 0.32 -0.76 -0.55 8.47 7.50 1x4hA8 GLN 38 HA -0.11 0.02 0.36 -0.75 4.36 3.88 1x4hA8 GLN 38 HB2 -0.31 -0.06 0.05 -0.04 2.15 1.79 1x4hA8 GLN 38 HB3 -0.18 0.10 0.09 -0.04 2.02 1.99 1x4hA8 GLN 38 HG2 -0.67 0.05 0.01 -0.04 2.40 1.74 1x4hA8 GLN 38 HG3 -1.67 -0.04 -0.38 -0.04 2.39 0.25 1x4hA8 GLN 38 HE21 0.03 0.54 0.10 -0.04 6.97 7.60 1x4hA8 GLN 38 HE22 0.02 -0.11 -0.02 -0.04 7.69 7.54 1x4hA8 PHE 39 H 0.17 0.45 -0.34 -0.55 8.34 8.06 1x4hA8 PHE 39 HA -0.03 0.12 0.61 -0.75 4.62 4.56 1x4hA8 PHE 39 HB2 0.01 0.06 -0.01 -0.04 3.15 3.17 1x4hA8 PHE 39 HB3 -0.18 -0.09 0.02 -0.04 3.06 2.76 1x4hA8 PHE 39 HD2 0.04 -0.02 -0.07 -0.04 7.28 7.20 1x4hA8 PHE 39 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 1x4hA8 PHE 39 HZ 0.00 0.00 -0.13 -0.04 7.32 7.15 1x4hA8 GLY 40 H 0.12 0.35 -0.85 -0.55 8.43 7.50 1x4hA8 GLY 40 HA2 0.08 -0.04 0.28 -0.51 4.01 3.82 1x4hA8 GLY 40 HA3 0.09 0.07 0.85 -0.51 4.01 4.51 1x4hA8 ASP 41 H 0.12 0.05 0.12 -0.55 8.40 8.15 1x4hA8 ASP 41 HA 0.09 0.09 0.42 -0.75 4.63 4.48 1x4hA8 ASP 41 HB2 0.08 -0.08 0.03 -0.04 2.71 2.70 1x4hA8 ASP 41 HB3 0.05 0.08 0.02 -0.04 2.70 2.81 1x4hA8 LEU 42 H 0.01 0.14 0.13 -0.55 8.37 8.11 1x4hA8 LEU 42 HA -0.19 0.17 0.90 -0.75 4.35 4.48 1x4hA8 LEU 42 HB2 -0.09 -0.03 0.04 -0.04 1.64 1.52 1x4hA8 LEU 42 HB3 -0.21 -0.05 -0.14 -0.04 1.64 1.20 1x4hA8 LEU 42 HG -0.32 0.17 -0.35 -0.04 1.64 1.10 1x4hA8 LEU 42 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.69 1x4hA8 LEU 42 HD23 -0.76 0.04 -0.20 -0.04 0.89 -0.07 1x4hA8 LYS 43 H -0.07 0.57 0.09 -0.55 8.42 8.45 1x4hA8 LYS 43 HA 0.04 0.08 0.42 -0.75 4.32 4.10 1x4hA8 LYS 43 HB2 0.07 0.03 -0.13 -0.04 1.87 1.80 1x4hA8 LYS 43 HB3 0.06 -0.05 -0.05 -0.04 1.79 1.72 1x4hA8 LYS 43 HG2 0.15 -0.01 -0.08 -0.04 1.46 1.48 1x4hA8 LYS 43 HG3 0.18 0.00 -0.38 -0.04 1.46 1.22 1x4hA8 LYS 43 HD2 0.07 0.01 0.02 -0.04 1.69 1.74 1x4hA8 LYS 43 HD3 0.07 0.01 -0.03 -0.04 1.68 1.69 1x4hA8 LYS 43 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 1x4hA8 LYS 43 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 1x4hA8 TYR 44 H -0.13 0.19 0.07 -0.55 8.29 7.87 1x4hA8 TYR 44 HA -0.01 0.15 0.61 -0.75 4.56 4.56 1x4hA8 TYR 44 HB2 0.00 0.03 0.00 -0.04 3.06 3.05 1x4hA8 TYR 44 HB3 0.00 0.03 -0.31 -0.04 2.98 2.66 1x4hA8 TYR 44 HD2 0.02 0.00 -0.28 -0.04 7.15 6.85 1x4hA8 TYR 44 HE2 0.05 0.03 -0.12 -0.04 6.85 6.77 1x4hA8 VAL 45 H 0.10 0.23 0.06 -0.55 8.24 8.08 1x4hA8 VAL 45 HA -0.16 0.20 1.08 -0.75 4.13 4.50 1x4hA8 VAL 45 HB -0.11 -0.01 -0.05 -0.04 2.12 1.91 1x4hA8 VAL 45 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 1x4hA8 VAL 45 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 1x4hA8 ARG 46 H 0.13 0.74 0.32 -0.55 8.46 9.09 1x4hA8 ARG 46 HA 0.13 0.14 0.99 -0.75 4.34 4.84 1x4hA8 ARG 46 HB2 0.32 -0.02 -0.10 -0.04 1.90 2.06 1x4hA8 ARG 46 HB3 0.29 -0.02 0.04 -0.04 1.80 2.06 1x4hA8 ARG 46 HG2 0.09 0.00 -0.06 -0.04 1.67 1.67 1x4hA8 ARG 46 HG3 0.12 -0.00 -0.06 -0.04 1.67 1.69 1x4hA8 ARG 46 HD2 0.09 0.02 0.11 -0.04 3.22 3.40 1x4hA8 ARG 46 HD3 0.10 -0.01 -0.06 -0.04 3.22 3.21 1x4hA8 VAL 47 H 0.10 0.20 0.12 -0.55 8.24 8.12 1x4hA8 VAL 47 HA 0.10 0.05 1.11 -0.75 4.13 4.64 1x4hA8 VAL 47 HB 0.03 -0.07 -0.10 -0.04 2.12 1.95 1x4hA8 VAL 47 HG13 0.06 -0.03 0.09 -0.04 0.97 1.06 1x4hA8 VAL 47 HG23 0.04 0.07 -0.16 -0.04 0.95 0.87 1x4hA8 VAL 48 H 0.21 0.10 0.19 -0.55 8.24 8.19 1x4hA8 VAL 48 HA 0.14 0.00 0.44 -0.75 4.13 3.95 1x4hA8 VAL 48 HB 0.31 -0.04 0.07 -0.04 2.12 2.41 1x4hA8 VAL 48 HG13 0.20 0.01 -0.04 -0.04 0.97 1.10 1x4hA8 VAL 48 HG23 0.11 0.05 -0.05 -0.04 0.95 1.03 1x4hA8 LEU 49 H 0.09 0.09 0.22 -0.55 8.37 8.22 1x4hA8 LEU 49 HA 0.14 -0.02 0.92 -0.75 4.35 4.64 1x4hA8 LEU 49 HB2 0.09 0.00 0.08 -0.04 1.64 1.77 1x4hA8 LEU 49 HB3 0.12 0.12 0.18 -0.04 1.64 2.02 1x4hA8 LEU 49 HG 0.09 0.01 0.06 -0.04 1.64 1.76 1x4hA8 LEU 49 HD13 0.05 -0.02 0.02 -0.04 0.93 0.95 1x4hA8 LEU 49 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.87 1x4hA8 HIS 50 H 0.26 0.22 0.10 -0.55 8.41 8.44 1x4hA8 HIS 50 HA 0.10 0.07 0.40 -0.75 4.63 4.45 1x4hA8 HIS 50 HB2 0.19 -0.01 0.05 -0.04 3.26 3.45 1x4hA8 HIS 50 HB3 0.10 -0.03 0.11 -0.04 3.20 3.34 1x4hA8 HIS 50 HD2 0.20 0.00 -0.01 -0.04 6.97 7.11 1x4hA8 HIS 50 HE1 0.06 0.05 -0.00 -0.04 7.75 7.82 1x4hA8 PRO 51 HA 0.04 0.14 0.40 -0.51 4.44 4.50 1x4hA8 PRO 51 HB2 0.01 0.03 0.11 -0.04 2.28 2.39 1x4hA8 PRO 51 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 1x4hA8 PRO 51 HG2 -0.10 0.01 0.01 -0.04 2.03 1.91 1x4hA8 PRO 51 HG3 -0.13 0.04 0.07 -0.04 2.03 1.97 1x4hA8 PRO 51 HD2 -1.12 -0.00 0.22 -0.04 3.68 2.73 1x4hA8 PRO 51 HD3 -0.22 0.19 0.20 -0.04 3.65 3.77 1x4hA8 ASP 52 H 0.38 -0.13 -0.84 -0.55 8.40 7.27 1x4hA8 ASP 52 HA 0.09 0.22 0.86 -0.75 4.63 5.06 1x4hA8 ASP 52 HB2 0.17 0.04 -0.13 -0.04 2.71 2.75 1x4hA8 ASP 52 HB3 0.23 -0.14 0.06 -0.04 2.70 2.81 1x4hA8 THR 53 H 0.13 -0.06 0.06 -0.55 8.28 7.86 1x4hA8 THR 53 HA -0.03 0.20 0.63 -0.75 4.39 4.45 1x4hA8 THR 53 HB -0.09 -0.02 0.13 -0.04 4.32 4.30 1x4hA8 THR 53 HG23 -0.12 0.03 -0.01 -0.04 1.22 1.07 1x4hA8 GLU 54 H -0.16 0.14 0.10 -0.55 8.60 8.14 1x4hA8 GLU 54 HA 0.01 0.27 0.82 -0.75 4.29 4.64 1x4hA8 GLU 54 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 1x4hA8 GLU 54 HB3 -0.15 -0.03 0.16 -0.04 1.99 1.94 1x4hA8 GLU 54 HG2 -0.05 -0.02 0.10 -0.04 2.34 2.33 1x4hA8 GLU 54 HG3 -0.02 0.02 0.18 -0.04 2.34 2.48 1x4hA8 HIS 55 H 0.08 0.02 -0.48 -0.55 8.41 7.49 1x4hA8 HIS 55 HA 0.02 0.25 0.78 -0.75 4.63 4.93 1x4hA8 HIS 55 HB2 -0.02 -0.07 -0.01 -0.04 3.26 3.13 1x4hA8 HIS 55 HB3 -0.04 0.00 0.10 -0.04 3.20 3.22 1x4hA8 HIS 55 HD2 -0.26 -0.04 -0.01 -0.04 6.97 6.61 1x4hA8 HIS 55 HE1 -0.14 0.03 -0.01 -0.04 7.75 7.58 1x4hA8 SER 56 H 0.49 0.16 0.14 -0.55 8.46 8.70 1x4hA8 SER 56 HA 0.19 0.12 0.79 -0.75 4.49 4.84 1x4hA8 SER 56 HB2 0.19 0.03 0.12 -0.04 3.95 4.24 1x4hA8 SER 56 HB3 0.23 -0.01 0.20 -0.04 3.93 4.31 1x4hA8 LYS 57 H 0.15 0.27 0.24 -0.55 8.42 8.53 1x4hA8 LYS 57 HA 0.10 -0.03 0.32 -0.75 4.32 3.95 1x4hA8 LYS 57 HB2 0.11 -0.03 -0.11 -0.04 1.87 1.80 1x4hA8 LYS 57 HB3 0.05 0.14 -0.00 -0.04 1.79 1.94 1x4hA8 LYS 57 HG2 0.01 -0.09 -0.03 -0.04 1.46 1.31 1x4hA8 LYS 57 HG3 0.04 -0.06 -0.02 -0.04 1.46 1.38 1x4hA8 LYS 57 HD2 -0.02 0.06 -0.27 -0.04 1.69 1.43 1x4hA8 LYS 57 HD3 0.06 0.03 -0.19 -0.04 1.68 1.54 1x4hA8 LYS 57 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 1x4hA8 LYS 57 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.79 1x4hA8 GLY 58 H -0.09 0.10 0.10 -0.55 8.43 7.99 1x4hA8 GLY 58 HA2 -0.19 0.29 0.50 -0.51 4.01 4.10 1x4hA8 GLY 58 HA3 -0.16 0.01 0.45 -0.51 4.01 3.80 1x4hA8 CYS 59 H -0.07 0.46 -0.92 -0.55 8.50 7.42 1x4hA8 CYS 59 HA -0.32 0.26 0.62 -0.75 4.58 4.38 1x4hA8 CYS 59 HB2 0.13 0.02 -0.00 -0.04 2.97 3.08 1x4hA8 CYS 59 HB3 -0.03 0.05 0.09 -0.04 2.97 3.04 1x4hA8 ALA 60 H -0.55 0.58 0.33 -0.55 8.40 8.22 1x4hA8 ALA 60 HA -0.01 -0.05 0.83 -0.75 4.34 4.36 1x4hA8 ALA 60 HB3 -0.07 0.05 -0.09 -0.04 1.41 1.26 1x4hA8 PHE 61 H 0.26 0.67 0.44 -0.55 8.34 9.15 1x4hA8 PHE 61 HA 0.18 0.20 1.22 -0.75 4.62 5.46 1x4hA8 PHE 61 HB2 0.19 -0.02 0.14 -0.04 3.15 3.42 1x4hA8 PHE 61 HB3 0.16 0.03 0.07 -0.04 3.06 3.28 1x4hA8 PHE 61 HD2 0.12 -0.02 -0.02 -0.04 7.28 7.32 1x4hA8 PHE 61 HE2 -0.30 0.00 -0.07 -0.04 7.38 6.97 1x4hA8 PHE 61 HZ -0.30 0.02 -0.07 -0.04 7.32 6.93 1x4hA8 ALA 62 H 0.03 0.75 0.45 -0.55 8.40 9.09 1x4hA8 ALA 62 HA -0.53 0.28 1.08 -0.75 4.34 4.41 1x4hA8 ALA 62 HB3 -0.26 -0.01 0.00 -0.04 1.41 1.10 1x4hA8 GLN 63 H -0.52 0.31 0.25 -0.55 8.47 7.97 1x4hA8 GLN 63 HA -0.12 0.07 0.72 -0.75 4.36 4.28 1x4hA8 GLN 63 HB2 -0.33 0.03 -0.16 -0.04 2.15 1.66 1x4hA8 GLN 63 HB3 -0.11 -0.20 0.09 -0.04 2.02 1.76 1x4hA8 GLN 63 HG2 0.07 0.05 0.12 -0.04 2.40 2.59 1x4hA8 GLN 63 HG3 0.12 0.17 0.22 -0.04 2.39 2.86 1x4hA8 GLN 63 HE21 0.45 -0.01 -0.03 -0.04 6.97 7.34 1x4hA8 GLN 63 HE22 0.19 -0.02 -0.03 -0.04 7.69 7.79 1x4hA8 PHE 64 H 0.12 0.17 -0.04 -0.55 8.34 8.03 1x4hA8 PHE 64 HA 0.00 0.29 0.86 -0.75 4.62 5.02 1x4hA8 PHE 64 HB2 0.01 -0.05 -0.04 -0.04 3.15 3.03 1x4hA8 PHE 64 HB3 0.02 -0.10 0.07 -0.04 3.06 3.00 1x4hA8 PHE 64 HD2 0.01 0.01 -0.26 -0.04 7.28 7.00 1x4hA8 PHE 64 HE2 0.03 0.20 -0.32 -0.04 7.38 7.24 1x4hA8 PHE 64 HZ 0.13 0.02 -0.13 -0.04 7.32 7.29 1x4hA8 MET 65 H 0.29 0.35 0.17 -0.55 8.47 8.74 1x4hA8 MET 65 HA 0.09 0.14 0.57 -0.75 4.52 4.57 1x4hA8 MET 65 HB2 0.12 -0.01 0.14 -0.04 2.15 2.36 1x4hA8 MET 65 HB3 0.07 0.01 -0.02 -0.04 2.03 2.05 1x4hA8 MET 65 HG2 0.08 0.02 -0.26 -0.04 2.63 2.42 1x4hA8 MET 65 HG3 0.07 -0.02 -0.06 -0.04 2.56 2.50 1x4hA8 MET 65 HE3 0.05 0.00 -0.12 -0.04 2.10 1.99 1x4hA8 THR 66 H 0.12 0.09 0.05 -0.55 8.28 7.98 1x4hA8 THR 66 HA 0.04 0.28 0.88 -0.75 4.39 4.84 1x4hA8 THR 66 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1x4hA8 THR 66 HG23 0.03 0.06 -0.28 -0.04 1.22 0.98 1x4hA8 GLN 67 H 0.02 0.28 0.11 -0.55 8.47 8.34 1x4hA8 GLN 67 HA 0.03 0.05 0.35 -0.75 4.36 4.04 1x4hA8 GLN 67 HB2 0.01 -0.03 0.15 -0.04 2.15 2.24 1x4hA8 GLN 67 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 1x4hA8 GLN 67 HG2 0.03 0.12 -0.08 -0.04 2.40 2.43 1x4hA8 GLN 67 HG3 0.03 -0.01 0.04 -0.04 2.39 2.40 1x4hA8 GLN 67 HE21 0.02 0.11 0.02 -0.04 6.97 7.09 1x4hA8 GLN 67 HE22 0.02 -0.07 0.06 -0.04 7.69 7.65 1x4hA8 GLU 68 H -0.02 0.11 -0.14 -0.55 8.60 8.01 1x4hA8 GLU 68 HA -0.05 0.08 0.34 -0.75 4.29 3.91 1x4hA8 GLU 68 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.11 1x4hA8 GLU 68 HB3 -0.05 0.03 -0.04 -0.04 1.99 1.90 1x4hA8 GLU 68 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 1x4hA8 GLU 68 HG3 -0.04 0.03 -0.03 -0.04 2.34 2.26 1x4hA8 ALA 69 H -0.10 0.10 -0.45 -0.55 8.40 7.39 1x4hA8 ALA 69 HA -0.31 0.16 0.45 -0.75 4.34 3.89 1x4hA8 ALA 69 HB3 -0.48 0.02 0.17 -0.04 1.41 1.07 1x4hA8 ALA 70 H -0.22 0.29 -0.01 -0.55 8.40 7.91 1x4hA8 ALA 70 HA -0.02 -0.01 0.27 -0.75 4.34 3.83 1x4hA8 ALA 70 HB3 0.12 0.02 0.05 -0.04 1.41 1.56 1x4hA8 GLN 71 H -0.13 0.37 -0.53 -0.55 8.47 7.63 1x4hA8 GLN 71 HA -0.07 -0.01 0.51 -0.75 4.36 4.03 1x4hA8 GLN 71 HB2 -0.08 0.23 0.17 -0.04 2.15 2.44 1x4hA8 GLN 71 HB3 -0.06 -0.06 0.08 -0.04 2.02 1.95 1x4hA8 GLN 71 HG2 -0.05 0.11 -0.05 -0.04 2.40 2.37 1x4hA8 GLN 71 HG3 -0.03 -0.03 0.00 -0.04 2.39 2.29 1x4hA8 GLN 71 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1x4hA8 GLN 71 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 1x4hA8 LYS 72 H -0.19 0.57 0.08 -0.55 8.42 8.32 1x4hA8 LYS 72 HA -0.10 -0.01 0.44 -0.75 4.32 3.89 1x4hA8 LYS 72 HB2 -0.09 0.20 0.21 -0.04 1.87 2.15 1x4hA8 LYS 72 HB3 0.16 -0.05 0.07 -0.04 1.79 1.94 1x4hA8 LYS 72 HG2 -0.02 -0.07 0.03 -0.04 1.46 1.37 1x4hA8 LYS 72 HG3 -0.09 0.27 0.11 -0.04 1.46 1.70 1x4hA8 LYS 72 HD2 -0.04 0.12 0.01 -0.04 1.69 1.74 1x4hA8 LYS 72 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 1x4hA8 LYS 72 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1x4hA8 LYS 72 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.83 1x4hA8 CYS 73 H -0.35 0.44 -0.32 -0.55 8.50 7.71 1x4hA8 CYS 73 HA -1.40 0.07 0.40 -0.75 4.58 2.89 1x4hA8 CYS 73 HB2 0.13 0.03 -0.02 -0.04 2.97 3.07 1x4hA8 CYS 73 HB3 0.02 0.14 0.04 -0.04 2.97 3.13 1x4hA8 LEU 74 H -0.19 0.34 -0.29 -0.55 8.37 7.68 1x4hA8 LEU 74 HA -0.11 0.05 0.50 -0.75 4.35 4.03 1x4hA8 LEU 74 HB2 -0.09 0.08 0.29 -0.04 1.64 1.89 1x4hA8 LEU 74 HB3 -0.06 -0.01 0.09 -0.04 1.64 1.63 1x4hA8 LEU 74 HG -0.05 0.31 0.11 -0.04 1.64 1.98 1x4hA8 LEU 74 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.89 1x4hA8 LEU 74 HD23 -0.02 -0.07 -0.23 -0.04 0.89 0.54 1x4hA8 ALA 75 H -0.12 0.45 0.11 -0.55 8.40 8.30 1x4hA8 ALA 75 HA -0.06 -0.04 0.39 -0.75 4.34 3.87 1x4hA8 ALA 75 HB3 -0.06 0.02 0.04 -0.04 1.41 1.38 1x4hA8 ALA 76 H -0.27 0.21 -0.76 -0.55 8.40 7.04 1x4hA8 ALA 76 HA -0.01 0.03 0.24 -0.75 4.34 3.85 1x4hA8 ALA 76 HB3 -0.24 0.05 -0.07 -0.04 1.41 1.11 1x4hA8 ALA 77 H -0.18 0.38 -0.13 -0.55 8.40 7.92 1x4hA8 ALA 77 HA -0.05 -0.18 0.64 -0.75 4.34 3.99 1x4hA8 ALA 77 HB3 -0.09 -0.03 0.25 -0.04 1.41 1.49 1x4hA8 SER 78 H -0.07 0.55 -0.07 -0.55 8.46 8.33 1x4hA8 SER 78 HA -0.03 0.01 0.79 -0.75 4.49 4.50 1x4hA8 SER 78 HB2 -0.04 0.04 0.11 -0.04 3.95 4.01 1x4hA8 SER 78 HB3 -0.03 -0.02 0.23 -0.04 3.93 4.07 1x4hA8 LEU 79 H -0.02 0.17 0.21 -0.55 8.37 8.19 1x4hA8 LEU 79 HA -0.01 0.04 -0.33 -0.75 4.35 3.29 1x4hA8 LEU 79 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.61 1x4hA8 LEU 79 HB3 -0.01 0.02 0.10 -0.04 1.64 1.70 1x4hA8 LEU 79 HG -0.01 0.06 -0.29 -0.04 1.64 1.35 1x4hA8 LEU 79 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1x4hA8 LEU 79 HD23 -0.02 -0.07 0.09 -0.04 0.89 0.86 1x4hA8 GLU 80 H -0.01 -0.07 -0.37 -0.55 8.60 7.60 1x4hA8 GLU 80 HA -0.01 0.06 0.42 -0.75 4.29 4.02 1x4hA8 GLU 80 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.06 1x4hA8 GLU 80 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1x4hA8 GLU 80 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.26 1x4hA8 GLU 80 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1x4hA8 ALA 81 H -0.02 -0.00 -0.11 -0.55 8.40 7.72 1x4hA8 ALA 81 HA -0.01 -0.04 0.33 -0.75 4.34 3.86 1x4hA8 ALA 81 HB3 -0.02 0.10 0.18 -0.04 1.41 1.62 1x4hA8 GLU 82 H -0.01 0.05 0.12 -0.55 8.60 8.22 1x4hA8 GLU 82 HA -0.00 0.21 0.55 -0.75 4.29 4.29 1x4hA8 GLU 82 HB2 -0.00 0.02 0.21 -0.04 2.09 2.27 1x4hA8 GLU 82 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.07 1x4hA8 GLU 82 HG2 -0.00 0.05 0.00 -0.04 2.34 2.34 1x4hA8 GLU 82 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.37 1x4hA8 GLY 83 H -0.00 0.49 -0.83 -0.55 8.43 7.54 1x4hA8 GLY 83 HA2 0.02 0.11 0.81 -0.51 4.01 4.44 1x4hA8 GLY 83 HA3 0.01 -0.02 0.09 -0.51 4.01 3.59 1x4hA8 GLY 84 H 0.00 0.38 0.11 -0.55 8.43 8.37 1x4hA8 GLY 84 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1x4hA8 GLY 84 HA3 0.03 0.08 0.65 -0.51 4.01 4.26 1x4hA8 GLY 85 H 0.02 0.11 0.16 -0.55 8.43 8.17 1x4hA8 GLY 85 HA2 -0.01 0.34 0.68 -0.51 4.01 4.52 1x4hA8 GLY 85 HA3 -0.00 -0.15 0.27 -0.51 4.01 3.62 1x4hA8 LEU 86 H -0.01 0.27 0.34 -0.55 8.37 8.42 1x4hA8 LEU 86 HA 0.04 0.13 0.79 -0.75 4.35 4.55 1x4hA8 LEU 86 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 1x4hA8 LEU 86 HB3 0.03 -0.07 -0.07 -0.04 1.64 1.49 1x4hA8 LEU 86 HG 0.13 -0.00 -0.05 -0.04 1.64 1.67 1x4hA8 LEU 86 HD13 0.17 0.02 -0.44 -0.04 0.93 0.64 1x4hA8 LEU 86 HD23 0.18 -0.00 -0.14 -0.04 0.89 0.89 1x4hA8 LYS 87 H 0.01 0.23 0.16 -0.55 8.42 8.26 1x4hA8 LYS 87 HA -0.02 0.31 0.82 -0.75 4.32 4.68 1x4hA8 LYS 87 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.84 1x4hA8 LYS 87 HB3 -0.01 -0.14 -0.18 -0.04 1.79 1.42 1x4hA8 LYS 87 HG2 -0.01 0.08 -0.17 -0.04 1.46 1.31 1x4hA8 LYS 87 HG3 -0.00 0.06 -0.39 -0.04 1.46 1.08 1x4hA8 LYS 87 HD2 -0.01 -0.03 -0.16 -0.04 1.69 1.46 1x4hA8 LYS 87 HD3 -0.01 -0.05 -0.28 -0.04 1.68 1.30 1x4hA8 LYS 87 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1x4hA8 LYS 87 HE3 -0.01 0.04 -0.10 -0.04 2.99 2.88 1x4hA8 LEU 88 H -0.02 0.84 0.24 -0.55 8.37 8.89 1x4hA8 LEU 88 HA -0.01 0.18 0.99 -0.75 4.35 4.76 1x4hA8 LEU 88 HB2 -0.02 0.05 -0.07 -0.04 1.64 1.56 1x4hA8 LEU 88 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.60 1x4hA8 LEU 88 HG -0.01 -0.04 -0.03 -0.04 1.64 1.53 1x4hA8 LEU 88 HD13 -0.00 0.02 -0.09 -0.04 0.93 0.82 1x4hA8 LEU 88 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.73 1x4hA8 ASP 89 H -0.00 0.22 0.12 -0.55 8.40 8.19 1x4hA8 ASP 89 HA 0.00 0.06 0.29 -0.75 4.63 4.23 1x4hA8 ASP 89 HB2 -0.00 0.08 -0.27 -0.04 2.71 2.48 1x4hA8 ASP 89 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 1x4hA8 GLY 90 H -0.01 -0.00 -0.69 -0.55 8.43 7.19 1x4hA8 GLY 90 HA2 -0.01 0.00 0.14 -0.51 4.01 3.64 1x4hA8 GLY 90 HA3 -0.01 0.11 0.49 -0.51 4.01 4.10 1x4hA8 ARG 91 H -0.02 0.09 -0.20 -0.55 8.46 7.78 1x4hA8 ARG 91 HA -0.03 0.11 0.85 -0.75 4.34 4.52 1x4hA8 ARG 91 HB2 -0.04 0.01 0.06 -0.04 1.90 1.88 1x4hA8 ARG 91 HB3 -0.05 0.15 -0.01 -0.04 1.80 1.85 1x4hA8 ARG 91 HG2 -0.02 0.17 -0.21 -0.04 1.67 1.57 1x4hA8 ARG 91 HG3 -0.02 0.03 -0.34 -0.04 1.67 1.29 1x4hA8 ARG 91 HD2 -0.06 -0.18 -0.11 -0.04 3.22 2.82 1x4hA8 ARG 91 HD3 -0.06 0.08 -0.11 -0.04 3.22 3.08 1x4hA8 GLN 92 H -0.03 0.10 0.15 -0.55 8.47 8.14 1x4hA8 GLN 92 HA -0.03 0.15 0.61 -0.75 4.36 4.33 1x4hA8 GLN 92 HB2 -0.03 -0.05 0.16 -0.04 2.15 2.19 1x4hA8 GLN 92 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 1x4hA8 GLN 92 HG2 -0.02 0.01 0.09 -0.04 2.40 2.44 1x4hA8 GLN 92 HG3 -0.02 -0.07 0.04 -0.04 2.39 2.30 1x4hA8 GLN 92 HE21 -0.02 -0.15 0.21 -0.04 6.97 6.97 1x4hA8 GLN 92 HE22 -0.04 0.46 0.42 -0.04 7.69 8.50 1x4hA8 LEU 93 H -0.04 0.46 0.37 -0.55 8.37 8.61 1x4hA8 LEU 93 HA -0.10 0.38 0.98 -0.75 4.35 4.86 1x4hA8 LEU 93 HB2 -0.05 -0.01 0.06 -0.04 1.64 1.59 1x4hA8 LEU 93 HB3 -0.09 -0.08 -0.08 -0.04 1.64 1.35 1x4hA8 LEU 93 HG -0.04 0.06 -0.13 -0.04 1.64 1.49 1x4hA8 LEU 93 HD13 -0.02 -0.04 -0.21 -0.04 0.93 0.61 1x4hA8 LEU 93 HD23 -0.08 0.03 -0.18 -0.04 0.89 0.63 1x4hA8 LYS 94 H -0.14 0.53 0.27 -0.55 8.42 8.53 1x4hA8 LYS 94 HA -0.07 0.21 0.96 -0.75 4.32 4.66 1x4hA8 LYS 94 HB2 -0.11 -0.01 0.17 -0.04 1.87 1.88 1x4hA8 LYS 94 HB3 -0.07 0.00 0.02 -0.04 1.79 1.70 1x4hA8 LYS 94 HG2 -0.05 0.07 -0.02 -0.04 1.46 1.41 1x4hA8 LYS 94 HG3 -0.05 0.02 -0.14 -0.04 1.46 1.25 1x4hA8 LYS 94 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.58 1x4hA8 LYS 94 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1x4hA8 LYS 94 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1x4hA8 LYS 94 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.91 1x4hA8 VAL 95 H -0.08 0.24 0.12 -0.55 8.24 7.98 1x4hA8 VAL 95 HA -0.11 0.35 0.84 -0.75 4.13 4.45 1x4hA8 VAL 95 HB -0.08 0.04 0.01 -0.04 2.12 2.05 1x4hA8 VAL 95 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.67 1x4hA8 VAL 95 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 1x4hA8 ASP 96 H 0.02 0.46 0.34 -0.55 8.40 8.67 1x4hA8 ASP 96 HA 0.02 0.13 0.77 -0.75 4.63 4.80 1x4hA8 ASP 96 HB2 0.04 0.05 -0.27 -0.04 2.71 2.50 1x4hA8 ASP 96 HB3 0.14 -0.02 -0.05 -0.04 2.70 2.72 1x4hA8 LEU 97 H 0.04 0.16 0.12 -0.55 8.37 8.15 1x4hA8 LEU 97 HA 0.08 0.19 0.41 -0.75 4.35 4.28 1x4hA8 LEU 97 HB2 0.04 -0.02 0.17 -0.04 1.64 1.79 1x4hA8 LEU 97 HB3 0.04 -0.02 0.22 -0.04 1.64 1.84 1x4hA8 LEU 97 HG 0.04 -0.02 0.05 -0.04 1.64 1.67 1x4hA8 LEU 97 HD13 0.06 -0.06 -0.21 -0.04 0.93 0.68 1x4hA8 LEU 97 HD23 0.05 0.06 0.16 -0.04 0.89 1.12 1x4hA8 ALA 98 H 0.14 0.01 0.06 -0.55 8.40 8.06 1x4hA8 ALA 98 HA 0.08 0.15 0.47 -0.75 4.34 4.28 1x4hA8 ALA 98 HB3 0.20 -0.01 -0.00 -0.04 1.41 1.56 1x4hA8 VAL 99 H 0.03 0.19 0.04 -0.55 8.24 7.94 1x4hA8 VAL 99 HA 0.03 0.06 0.51 -0.75 4.13 3.98 1x4hA8 VAL 99 HB 0.02 0.15 -0.22 -0.04 2.12 2.03 1x4hA8 VAL 99 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1x4hA8 VAL 99 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1x4hA8 THR 100 H 0.00 0.15 0.03 -0.55 8.28 7.91 1x4hA8 THR 100 HA -0.09 -0.01 0.38 -0.75 4.39 3.92 1x4hA8 THR 100 HB -0.03 0.01 0.07 -0.04 4.32 4.33 1x4hA8 THR 100 HG23 -0.07 0.03 -0.14 -0.04 1.22 1.00 1x4hA8 ARG 101 H -0.08 0.10 0.20 -0.55 8.46 8.13 1x4hA8 ARG 101 HA -0.03 0.10 0.58 -0.75 4.34 4.24 1x4hA8 ARG 101 HB2 -0.05 0.04 0.14 -0.04 1.90 1.99 1x4hA8 ARG 101 HB3 -0.05 -0.04 0.11 -0.04 1.80 1.78 1x4hA8 ARG 101 HG2 -0.03 0.02 0.00 -0.04 1.67 1.63 1x4hA8 ARG 101 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.58 1x4hA8 ARG 101 HD2 -0.03 -0.03 -0.14 -0.04 3.22 2.98 1x4hA8 ARG 101 HD3 -0.03 -0.02 -0.66 -0.04 3.22 2.47 1x4hA8 ASP 102 H -0.02 0.21 0.13 -0.55 8.40 8.17 1x4hA8 ASP 102 HA -0.03 0.07 0.53 -0.75 4.63 4.45 1x4hA8 ASP 102 HB2 -0.02 -0.00 0.17 -0.04 2.71 2.82 1x4hA8 ASP 102 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 1x4hA8 GLU 103 H -0.03 0.25 0.15 -0.55 8.60 8.43 1x4hA8 GLU 103 HA -0.02 0.05 0.40 -0.75 4.29 3.97 1x4hA8 GLU 103 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 1x4hA8 GLU 103 HB3 -0.02 -0.02 0.23 -0.04 1.99 2.14 1x4hA8 GLU 103 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1x4hA8 GLU 103 HG3 -0.02 0.02 -0.10 -0.04 2.34 2.20 1x4hA8 ALA 104 H -0.01 0.52 0.43 -0.55 8.40 8.78 1x4hA8 ALA 104 HA -0.01 0.07 0.50 -0.75 4.34 4.14 1x4hA8 ALA 104 HB3 -0.01 -0.01 -0.18 -0.04 1.41 1.17 1x4hA8 ALA 105 H -0.01 0.21 0.15 -0.55 8.40 8.21 1x4hA8 ALA 105 HA -0.01 0.19 0.91 -0.75 4.34 4.67 1x4hA8 ALA 105 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1x4hA8 SER 106 H -0.01 0.21 0.06 -0.55 8.46 8.18 1x4hA8 SER 106 HA -0.00 0.16 0.92 -0.75 4.49 4.81 1x4hA8 SER 106 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 1x4hA8 SER 106 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 1x4hA8 GLY 107 H -0.00 0.22 -0.10 -0.55 8.43 8.00 1x4hA8 GLY 107 HA2 -0.00 0.25 0.86 -0.51 4.01 4.60 1x4hA8 GLY 107 HA3 -0.00 -0.02 0.26 -0.51 4.01 3.74 1x4hA8 PRO 108 HA -0.00 -0.02 0.45 -0.51 4.44 4.36 1x4hA8 PRO 108 HB2 -0.00 0.10 -0.15 -0.04 2.28 2.18 1x4hA8 PRO 108 HB3 -0.00 0.00 0.04 -0.04 2.02 2.02 1x4hA8 PRO 108 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 1x4hA8 PRO 108 HG3 -0.00 0.03 -0.00 -0.04 2.03 2.01 1x4hA8 PRO 108 HD2 -0.00 0.17 0.08 -0.04 3.68 3.89 1x4hA8 PRO 108 HD3 -0.00 0.06 -0.20 -0.04 3.65 3.46 1x4hA8 SER 109 H -0.00 0.07 0.20 -0.55 8.46 8.18 1x4hA8 SER 109 HA -0.00 0.15 0.58 -0.75 4.49 4.47 1x4hA8 SER 109 HB2 -0.00 -0.06 0.21 -0.04 3.95 4.06 1x4hA8 SER 109 HB3 -0.00 0.01 0.01 -0.04 3.93 3.90 1x4hA8 SER 110 H -0.00 0.03 0.11 -0.55 8.46 8.06 1x4hA8 SER 110 HA -0.00 0.16 0.75 -0.75 4.49 4.64 1x4hA8 SER 110 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1x4hA8 SER 110 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 1x4hA8 GLY 111 H -0.00 0.23 0.05 -0.55 8.43 8.16 1x4hA8 GLY 111 HA2 -0.00 0.15 0.37 -0.51 4.01 4.02 1x4hA8 GLY 111 HA3 -0.00 0.11 0.07 -0.51 4.01 3.68