============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 23 1.040 22.139 41.006 7.971 -99.200 -91.000 TRP6 23 1.020 21.029 42.814 9.017 -99.200 -91.000 PHE 32 1.000 28.625 47.293 13.972 -99.200 -91.000 HIS 60 0.900 22.928 52.855 22.662 -99.200 -91.000 PHE 91 1.000 10.542 44.844 16.951 -99.200 -91.000 HIS 101 0.900 6.325 35.567 3.515 -99.200 -91.000 PHE 102 1.000 12.609 33.183 4.191 -99.200 -91.000 HIS 148 0.900 9.542 46.887 3.539 -99.200 -91.000 PHE 151 1.000 18.988 46.380 12.180 -99.200 -91.000 TYR 156 0.840 9.991 56.113 13.849 -99.200 -91.000 TYR 165 0.840 19.204 59.730 12.202 -99.200 -91.000 PHE 176 1.000 10.112 51.860 4.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1di6A1 ALA 2 HA 0.03 -0.09 0.18 -0.75 4.34 3.71 1di6A1 ALA 2 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 1di6A1 THR 3 H 0.05 0.04 0.06 -0.55 8.28 7.88 1di6A1 THR 3 HA 0.07 0.25 0.54 -0.75 4.39 4.50 1di6A1 THR 3 HB 0.08 -0.03 0.01 -0.04 4.32 4.33 1di6A1 THR 3 HG23 0.07 -0.00 -0.42 -0.04 1.22 0.82 1di6A1 LEU 4 H 0.13 0.62 0.29 -0.55 8.37 8.86 1di6A1 LEU 4 HA 0.08 0.10 0.58 -0.75 4.35 4.35 1di6A1 LEU 4 HB2 0.08 0.08 0.03 -0.04 1.64 1.79 1di6A1 LEU 4 HB3 0.19 -0.03 0.15 -0.04 1.64 1.91 1di6A1 LEU 4 HG 0.17 -0.03 -0.29 -0.04 1.64 1.45 1di6A1 LEU 4 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1di6A1 LEU 4 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 1di6A1 ARG 5 H 0.73 0.20 0.24 -0.55 8.46 9.08 1di6A1 ARG 5 HA 0.15 0.16 0.95 -0.75 4.34 4.84 1di6A1 ARG 5 HB2 0.07 0.00 0.06 -0.04 1.90 2.00 1di6A1 ARG 5 HB3 -0.11 0.00 0.28 -0.04 1.80 1.93 1di6A1 ARG 5 HG2 0.00 -0.10 -0.27 -0.04 1.67 1.25 1di6A1 ARG 5 HG3 0.05 -0.05 -0.09 -0.04 1.67 1.54 1di6A1 ARG 5 HD2 -0.08 0.24 -0.23 -0.04 3.22 3.11 1di6A1 ARG 5 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.01 1di6A1 ILE 6 H 0.14 0.78 0.39 -0.55 8.25 9.00 1di6A1 ILE 6 HA 0.08 0.30 1.12 -0.75 4.18 4.92 1di6A1 ILE 6 HB 0.08 -0.06 0.06 -0.04 1.89 1.93 1di6A1 ILE 6 HG12 0.10 0.01 -0.21 -0.04 1.49 1.34 1di6A1 ILE 6 HG13 0.14 0.03 -0.31 -0.04 1.21 1.03 1di6A1 ILE 6 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 1di6A1 ILE 6 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.58 1di6A1 GLY 7 H 0.03 0.62 0.42 -0.55 8.43 8.95 1di6A1 GLY 7 HA2 0.03 0.24 1.00 -0.51 4.01 4.77 1di6A1 GLY 7 HA3 0.01 -0.02 0.38 -0.51 4.01 3.88 1di6A1 LEU 8 H 0.02 0.68 0.37 -0.55 8.37 8.89 1di6A1 LEU 8 HA 0.01 0.30 1.04 -0.75 4.35 4.95 1di6A1 LEU 8 HB2 0.03 -0.11 0.13 -0.04 1.64 1.64 1di6A1 LEU 8 HB3 0.02 -0.04 0.01 -0.04 1.64 1.58 1di6A1 LEU 8 HG 0.04 0.04 -0.28 -0.04 1.64 1.40 1di6A1 LEU 8 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 1di6A1 LEU 8 HD23 0.02 0.05 -0.16 -0.04 0.89 0.76 1di6A1 VAL 9 H -0.00 0.64 0.29 -0.55 8.24 8.62 1di6A1 VAL 9 HA 0.00 0.32 1.11 -0.75 4.13 4.81 1di6A1 VAL 9 HB -0.01 -0.07 0.10 -0.04 2.12 2.10 1di6A1 VAL 9 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 1di6A1 VAL 9 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.65 1di6A1 SER 10 H 0.00 0.66 0.36 -0.55 8.46 8.93 1di6A1 SER 10 HA -0.01 0.21 1.02 -0.75 4.49 4.96 1di6A1 SER 10 HB2 -0.00 -0.09 0.01 -0.04 3.95 3.83 1di6A1 SER 10 HB3 0.00 0.02 0.20 -0.04 3.93 4.11 1di6A1 ILE 11 H -0.01 0.69 0.26 -0.55 8.25 8.64 1di6A1 ILE 11 HA -0.00 0.28 0.81 -0.75 4.18 4.51 1di6A1 ILE 11 HB -0.01 0.06 -0.02 -0.04 1.89 1.89 1di6A1 ILE 11 HG12 -0.01 0.02 -0.18 -0.04 1.49 1.28 1di6A1 ILE 11 HG13 -0.01 -0.06 -0.50 -0.04 1.21 0.61 1di6A1 ILE 11 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.57 1di6A1 ILE 11 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.68 1di6A1 SER 12 H -0.00 0.89 0.26 -0.55 8.46 9.07 1di6A1 SER 12 HA -0.00 0.04 0.93 -0.75 4.49 4.70 1di6A1 SER 12 HB2 -0.00 0.01 -0.14 -0.04 3.95 3.78 1di6A1 SER 12 HB3 -0.00 0.15 -0.04 -0.04 3.93 4.00 1di6A1 ASP 13 H -0.00 0.17 0.17 -0.55 8.40 8.18 1di6A1 ASP 13 HA -0.00 0.05 0.37 -0.75 4.63 4.30 1di6A1 ASP 13 HB2 -0.00 0.03 0.02 -0.04 2.71 2.71 1di6A1 ASP 13 HB3 -0.00 0.04 0.10 -0.04 2.70 2.79 1di6A1 ARG 14 H -0.00 -0.02 -0.33 -0.55 8.46 7.55 1di6A1 ARG 14 HA -0.00 0.16 0.33 -0.75 4.34 4.07 1di6A1 ASP 22 HA -0.00 -0.11 0.27 -0.75 4.63 4.03 1di6A1 ASP 22 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 1di6A1 ASP 22 HB3 0.00 0.06 0.07 -0.04 2.70 2.80 1di6A1 LYS 23 H -0.00 0.07 0.15 -0.55 8.42 8.08 1di6A1 LYS 23 HA 0.00 0.27 0.84 -0.75 4.32 4.67 1di6A1 LYS 23 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1di6A1 LYS 23 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.87 1di6A1 LYS 23 HG2 -0.00 0.09 -0.05 -0.04 1.46 1.46 1di6A1 LYS 23 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1di6A1 LYS 23 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.66 1di6A1 LYS 23 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 1di6A1 LYS 23 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1di6A1 LYS 23 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1di6A1 GLY 24 H -0.00 0.02 0.02 -0.55 8.43 7.92 1di6A1 GLY 24 HA2 -0.01 0.11 0.25 -0.51 4.01 3.85 1di6A1 GLY 24 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 1di6A1 ILE 25 H 0.01 0.08 -0.08 -0.55 8.25 7.70 1di6A1 ILE 25 HA 0.01 0.08 0.36 -0.75 4.18 3.89 1di6A1 ILE 25 HB 0.01 0.06 0.02 -0.04 1.89 1.94 1di6A1 ILE 25 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.34 1di6A1 ILE 25 HG13 0.01 0.04 -0.11 -0.04 1.21 1.11 1di6A1 ILE 25 HG23 0.03 0.02 -0.16 -0.04 0.93 0.77 1di6A1 ILE 25 HD13 0.01 0.03 -0.21 -0.04 0.88 0.67 1di6A1 PRO 26 HA 0.03 0.05 0.38 -0.51 4.44 4.40 1di6A1 PRO 26 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 1di6A1 PRO 26 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1di6A1 PRO 26 HG2 0.01 0.27 0.07 -0.04 2.03 2.35 1di6A1 PRO 26 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 1di6A1 PRO 26 HD2 0.01 -0.08 -0.64 -0.04 3.68 2.93 1di6A1 PRO 26 HD3 0.01 0.05 -0.05 -0.04 3.65 3.62 1di6A1 ALA 27 H 0.01 0.46 -0.25 -0.55 8.40 8.07 1di6A1 ALA 27 HA 0.04 0.01 0.41 -0.75 4.34 4.05 1di6A1 ALA 27 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1di6A1 LEU 28 H 0.02 0.45 -0.15 -0.55 8.37 8.14 1di6A1 LEU 28 HA 0.07 0.02 0.52 -0.75 4.35 4.21 1di6A1 LEU 28 HB2 0.02 0.10 0.14 -0.04 1.64 1.86 1di6A1 LEU 28 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.59 1di6A1 LEU 28 HG -0.02 0.03 -0.03 -0.04 1.64 1.57 1di6A1 LEU 28 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.69 1di6A1 LEU 28 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1di6A1 GLU 29 H 0.05 0.56 -0.10 -0.55 8.60 8.57 1di6A1 GLU 29 HA 0.08 0.03 0.28 -0.75 4.29 3.93 1di6A1 GLU 29 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 1di6A1 GLU 29 HB3 0.08 -0.01 -0.04 -0.04 1.99 1.98 1di6A1 GLU 29 HG2 0.09 -0.01 -0.05 -0.04 2.34 2.32 1di6A1 GLU 29 HG3 0.05 0.11 -0.05 -0.04 2.34 2.41 1di6A1 GLU 30 H 0.06 0.52 -0.14 -0.55 8.60 8.49 1di6A1 GLU 30 HA 0.04 0.04 0.49 -0.75 4.29 4.10 1di6A1 GLU 30 HB2 0.07 0.07 0.13 -0.04 2.09 2.33 1di6A1 GLU 30 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 1di6A1 GLU 30 HG2 0.03 -0.04 0.02 -0.04 2.34 2.30 1di6A1 GLU 30 HG3 0.04 0.08 0.09 -0.04 2.34 2.51 1di6A1 TRP 31 H 0.21 0.52 -0.10 -0.55 7.97 8.04 1di6A1 TRP 31 HA -0.07 0.03 0.33 -0.75 4.62 4.17 1di6A1 TRP 31 HB2 -0.07 0.03 0.10 -0.04 3.23 3.25 1di6A1 TRP 31 HB3 -0.12 0.02 0.09 -0.04 3.23 3.18 1di6A1 TRP 31 HD1 -0.06 -0.03 0.00 -0.04 7.22 7.09 1di6A1 TRP 31 HE1 -0.05 0.06 -0.05 -0.04 10.20 10.12 1di6A1 TRP 31 HE3 -0.33 0.04 -0.27 -0.04 7.59 6.99 1di6A1 TRP 31 HZ2 -0.05 0.08 -0.26 -0.04 7.44 7.17 1di6A1 TRP 31 HZ3 -1.44 0.01 -0.13 -0.04 7.13 5.54 1di6A1 TRP 31 HH2 -0.39 0.03 -0.16 -0.04 7.19 6.62 1di6A1 LEU 32 H 0.09 0.62 -0.10 -0.55 8.37 8.43 1di6A1 LEU 32 HA -0.41 -0.01 0.35 -0.75 4.35 3.52 1di6A1 LEU 32 HB2 -0.21 0.10 0.05 -0.04 1.64 1.55 1di6A1 LEU 32 HB3 -0.75 -0.01 -0.05 -0.04 1.64 0.79 1di6A1 LEU 32 HG 0.10 0.00 0.03 -0.04 1.64 1.73 1di6A1 LEU 32 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 1di6A1 LEU 32 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.64 1di6A1 THR 33 H -0.01 0.42 -0.28 -0.55 8.28 7.86 1di6A1 THR 33 HA 0.28 0.05 0.46 -0.75 4.39 4.43 1di6A1 THR 33 HB 0.03 0.09 0.17 -0.04 4.32 4.57 1di6A1 THR 33 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.15 1di6A1 SER 34 H -0.23 0.37 -0.21 -0.55 8.46 7.84 1di6A1 SER 34 HA -0.14 0.04 0.43 -0.75 4.49 4.07 1di6A1 SER 34 HB2 -0.19 -0.09 0.05 -0.04 3.95 3.68 1di6A1 SER 34 HB3 -0.17 -0.01 0.09 -0.04 3.93 3.80 1di6A1 ALA 35 H -0.68 0.38 -0.12 -0.55 8.40 7.43 1di6A1 ALA 35 HA -0.44 0.03 0.58 -0.75 4.34 3.76 1di6A1 ALA 35 HB3 -1.37 -0.03 -0.03 -0.04 1.41 -0.05 1di6A1 LEU 36 H -0.24 0.56 0.02 -0.55 8.37 8.17 1di6A1 LEU 36 HA -0.03 0.10 1.02 -0.75 4.35 4.69 1di6A1 LEU 36 HB2 0.05 0.10 0.12 -0.04 1.64 1.86 1di6A1 LEU 36 HB3 0.13 0.11 0.03 -0.04 1.64 1.87 1di6A1 LEU 36 HG -0.25 -0.08 -0.03 -0.04 1.64 1.24 1di6A1 LEU 36 HD13 -0.32 -0.01 -0.08 -0.04 0.93 0.48 1di6A1 LEU 36 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 1di6A1 THR 37 H 0.03 0.50 0.29 -0.55 8.28 8.55 1di6A1 THR 37 HA 0.02 0.23 0.83 -0.75 4.39 4.71 1di6A1 THR 37 HB 0.02 -0.03 0.05 -0.04 4.32 4.31 1di6A1 THR 37 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 1di6A1 THR 38 H 0.08 0.08 0.20 -0.55 8.28 8.08 1di6A1 THR 38 HA 0.06 0.12 0.65 -0.75 4.39 4.46 1di6A1 THR 38 HB 0.09 0.25 0.19 -0.04 4.32 4.80 1di6A1 THR 38 HG23 0.10 0.02 0.07 -0.04 1.22 1.37 1di6A1 PRO 39 HA -0.01 0.08 0.43 -0.51 4.44 4.43 1di6A1 PRO 39 HB2 0.01 -0.02 -0.07 -0.04 2.28 2.15 1di6A1 PRO 39 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1di6A1 PRO 39 HG2 0.05 0.14 -0.07 -0.04 2.03 2.10 1di6A1 PRO 39 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 1di6A1 PRO 39 HD2 0.06 0.16 0.25 -0.04 3.68 4.11 1di6A1 PRO 39 HD3 0.03 0.12 0.19 -0.04 3.65 3.96 1di6A1 PHE 40 H -0.28 0.23 0.24 -0.55 8.34 7.98 1di6A1 PHE 40 HA 0.05 0.18 0.81 -0.75 4.62 4.91 1di6A1 PHE 40 HB2 0.06 0.05 0.10 -0.04 3.15 3.32 1di6A1 PHE 40 HB3 0.05 0.05 -0.13 -0.04 3.06 2.99 1di6A1 PHE 40 HD2 0.02 0.09 -0.25 -0.04 7.28 7.09 1di6A1 PHE 40 HE2 -0.01 0.04 -0.12 -0.04 7.38 7.24 1di6A1 PHE 40 HZ -0.02 -0.02 -0.16 -0.04 7.32 7.08 1di6A1 GLU 41 H 0.24 0.72 0.37 -0.55 8.60 9.39 1di6A1 GLU 41 HA 0.02 0.10 0.75 -0.75 4.29 4.41 1di6A1 GLU 41 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 1di6A1 GLU 41 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 1di6A1 GLU 41 HG2 0.10 0.07 -0.11 -0.04 2.34 2.36 1di6A1 GLU 41 HG3 0.08 -0.03 -0.05 -0.04 2.34 2.29 1di6A1 LEU 42 H 0.09 0.16 0.16 -0.55 8.37 8.24 1di6A1 LEU 42 HA 0.13 0.40 1.07 -0.75 4.35 5.20 1di6A1 LEU 42 HB2 0.10 -0.04 0.05 -0.04 1.64 1.71 1di6A1 LEU 42 HB3 0.10 -0.03 -0.11 -0.04 1.64 1.56 1di6A1 LEU 42 HG 0.36 -0.02 -0.16 -0.04 1.64 1.78 1di6A1 LEU 42 HD13 0.20 -0.01 -0.08 -0.04 0.93 1.01 1di6A1 LEU 42 HD23 0.16 0.04 -0.17 -0.04 0.89 0.88 1di6A1 GLU 43 H 0.06 0.64 0.28 -0.55 8.60 9.03 1di6A1 GLU 43 HA 0.03 0.13 0.86 -0.75 4.29 4.56 1di6A1 GLU 43 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 1di6A1 GLU 43 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1di6A1 GLU 43 HG2 0.03 -0.00 -0.29 -0.04 2.34 2.03 1di6A1 GLU 43 HG3 0.01 0.05 -0.08 -0.04 2.34 2.28 1di6A1 THR 44 H 0.02 0.19 0.12 -0.55 8.28 8.06 1di6A1 THR 44 HA 0.02 0.30 1.11 -0.75 4.39 5.07 1di6A1 THR 44 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 1di6A1 THR 44 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1di6A1 ARG 45 H 0.01 0.66 0.40 -0.55 8.46 8.97 1di6A1 ARG 45 HA 0.01 0.14 0.75 -0.75 4.34 4.48 1di6A1 ARG 45 HB2 0.00 -0.05 0.08 -0.04 1.90 1.90 1di6A1 ARG 45 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 1di6A1 ARG 45 HG2 0.01 -0.01 -0.52 -0.04 1.67 1.11 1di6A1 ARG 45 HG3 0.00 -0.01 -0.12 -0.04 1.67 1.49 1di6A1 ARG 45 HD2 0.00 -0.05 0.01 -0.04 3.22 3.13 1di6A1 ARG 45 HD3 0.01 0.22 0.12 -0.04 3.22 3.53 1di6A1 LEU 46 H 0.00 0.26 0.12 -0.55 8.37 8.21 1di6A1 LEU 46 HA 0.00 0.16 1.04 -0.75 4.35 4.80 1di6A1 LEU 46 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 1di6A1 LEU 46 HB3 0.00 0.02 0.20 -0.04 1.64 1.82 1di6A1 LEU 46 HG 0.00 0.04 -0.13 -0.04 1.64 1.51 1di6A1 LEU 46 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1di6A1 LEU 46 HD23 0.00 0.00 0.07 -0.04 0.89 0.92 1di6A1 ILE 47 H -0.00 0.65 0.34 -0.55 8.25 8.69 1di6A1 ILE 47 HA -0.00 0.19 0.90 -0.75 4.18 4.52 1di6A1 ILE 47 HB -0.00 0.05 0.04 -0.04 1.89 1.94 1di6A1 ILE 47 HG12 -0.00 0.02 -0.13 -0.04 1.49 1.34 1di6A1 ILE 47 HG13 -0.00 -0.06 -0.13 -0.04 1.21 0.97 1di6A1 ILE 47 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 1di6A1 ILE 47 HD13 -0.00 -0.01 -0.21 -0.04 0.88 0.62 1di6A1 PRO 48 HA -0.00 0.40 0.65 -0.51 4.44 4.97 1di6A1 PRO 48 HB2 -0.00 -0.03 -0.19 -0.04 2.28 2.02 1di6A1 PRO 48 HB3 -0.00 0.08 0.07 -0.04 2.02 2.13 1di6A1 PRO 48 HG2 -0.00 -0.06 0.06 -0.04 2.03 1.98 1di6A1 PRO 48 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1di6A1 PRO 48 HD2 -0.00 0.09 0.25 -0.04 3.68 3.97 1di6A1 PRO 48 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1di6A1 ASP 49 H -0.00 0.33 0.00 -0.55 8.40 8.18 1di6A1 ASP 49 HA -0.00 0.10 0.33 -0.75 4.63 4.31 1di6A1 ASP 49 HB2 -0.00 0.08 0.06 -0.04 2.71 2.80 1di6A1 ASP 49 HB3 -0.00 -0.08 -0.19 -0.04 2.70 2.39 1di6A1 GLU 50 H -0.00 0.57 0.07 -0.55 8.60 8.70 1di6A1 GLU 50 HA -0.00 0.19 0.83 -0.75 4.29 4.56 1di6A1 GLU 50 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 1di6A1 GLU 50 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 1di6A1 GLU 50 HG2 -0.00 -0.06 -0.41 -0.04 2.34 1.83 1di6A1 GLU 50 HG3 -0.00 0.03 -0.08 -0.04 2.34 2.25 1di6A1 GLN 51 H -0.00 0.25 0.11 -0.55 8.47 8.29 1di6A1 GLN 51 HA -0.00 0.07 0.28 -0.75 4.36 3.95 1di6A1 GLN 51 HB2 -0.00 0.07 0.11 -0.04 2.15 2.28 1di6A1 GLN 51 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1di6A1 GLN 51 HG2 -0.00 0.02 -0.20 -0.04 2.40 2.17 1di6A1 GLN 51 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.34 1di6A1 GLN 51 HE21 -0.00 0.05 -0.12 -0.04 6.97 6.85 1di6A1 GLN 51 HE22 -0.00 0.02 -0.18 -0.04 7.69 7.49 1di6A1 ALA 52 H -0.00 0.11 -0.13 -0.55 8.40 7.84 1di6A1 ALA 52 HA -0.00 0.12 0.42 -0.75 4.34 4.13 1di6A1 ALA 52 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1di6A1 ILE 53 H -0.00 0.15 -0.24 -0.55 8.25 7.61 1di6A1 ILE 53 HA -0.00 0.09 0.53 -0.75 4.18 4.04 1di6A1 ILE 53 HB -0.00 0.13 0.15 -0.04 1.89 2.12 1di6A1 ILE 53 HG12 -0.00 0.04 0.00 -0.04 1.49 1.49 1di6A1 ILE 53 HG13 -0.00 -0.13 -0.00 -0.04 1.21 1.04 1di6A1 ILE 53 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 1di6A1 ILE 53 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 1di6A1 ILE 54 H -0.00 0.38 -0.11 -0.55 8.25 7.97 1di6A1 ILE 54 HA -0.00 0.03 0.27 -0.75 4.18 3.73 1di6A1 ILE 54 HB -0.00 0.07 0.08 -0.04 1.89 1.99 1di6A1 ILE 54 HG12 -0.00 0.00 -0.10 -0.04 1.49 1.35 1di6A1 ILE 54 HG13 -0.00 0.09 -0.00 -0.04 1.21 1.25 1di6A1 ILE 54 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1di6A1 ILE 54 HD13 -0.00 -0.03 -0.23 -0.04 0.88 0.57 1di6A1 GLU 55 H -0.00 0.56 -0.07 -0.55 8.60 8.54 1di6A1 GLU 55 HA -0.01 0.06 0.31 -0.75 4.29 3.90 1di6A1 GLU 55 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 1di6A1 GLU 55 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.94 1di6A1 GLU 55 HG2 -0.00 0.15 0.08 -0.04 2.34 2.52 1di6A1 GLU 55 HG3 -0.00 0.08 0.09 -0.04 2.34 2.47 1di6A1 GLN 56 H -0.00 0.50 -0.22 -0.55 8.47 8.20 1di6A1 GLN 56 HA -0.00 0.02 0.46 -0.75 4.36 4.09 1di6A1 GLN 56 HB2 -0.00 0.07 0.14 -0.04 2.15 2.32 1di6A1 GLN 56 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1di6A1 GLN 56 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.30 1di6A1 GLN 56 HG3 -0.00 -0.04 -0.06 -0.04 2.39 2.24 1di6A1 GLN 56 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1di6A1 GLN 56 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1di6A1 THR 57 H -0.00 0.58 -0.18 -0.55 8.28 8.13 1di6A1 THR 57 HA -0.00 -0.00 0.45 -0.75 4.39 4.08 1di6A1 THR 57 HB -0.00 0.11 0.10 -0.04 4.32 4.49 1di6A1 THR 57 HG23 -0.00 -0.02 -0.15 -0.04 1.22 1.00 1di6A1 LEU 58 H -0.01 0.59 -0.13 -0.55 8.37 8.27 1di6A1 LEU 58 HA -0.01 -0.00 0.38 -0.75 4.35 3.97 1di6A1 LEU 58 HB2 -0.01 0.12 0.08 -0.04 1.64 1.78 1di6A1 LEU 58 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.51 1di6A1 LEU 58 HG -0.01 0.12 -0.07 -0.04 1.64 1.64 1di6A1 LEU 58 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.65 1di6A1 LEU 58 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.66 1di6A1 CYS 59 H -0.01 0.57 -0.14 -0.55 8.50 8.38 1di6A1 CYS 59 HA -0.01 0.04 0.46 -0.75 4.58 4.31 1di6A1 CYS 59 HB2 -0.01 0.09 0.15 -0.04 2.97 3.16 1di6A1 CYS 59 HB3 -0.01 -0.06 0.04 -0.04 2.97 2.91 1di6A1 GLU 60 H -0.01 0.62 -0.15 -0.55 8.60 8.52 1di6A1 GLU 60 HA -0.01 -0.04 0.41 -0.75 4.29 3.90 1di6A1 GLU 60 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 1di6A1 GLU 60 HB3 -0.00 0.12 0.19 -0.04 1.99 2.25 1di6A1 GLU 60 HG2 -0.00 0.00 -0.30 -0.04 2.34 2.00 1di6A1 GLU 60 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.24 1di6A1 LEU 61 H -0.01 0.60 -0.16 -0.55 8.37 8.26 1di6A1 LEU 61 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 1di6A1 LEU 61 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 1di6A1 LEU 61 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.47 1di6A1 LEU 61 HG -0.00 0.11 0.01 -0.04 1.64 1.72 1di6A1 LEU 61 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.69 1di6A1 LEU 61 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.75 1di6A1 VAL 62 H -0.01 0.54 -0.15 -0.55 8.24 8.06 1di6A1 VAL 62 HA -0.03 0.12 0.59 -0.75 4.13 4.05 1di6A1 VAL 62 HB -0.01 0.02 0.10 -0.04 2.12 2.18 1di6A1 VAL 62 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.75 1di6A1 VAL 62 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.83 1di6A1 ASP 63 H -0.01 0.63 0.05 -0.55 8.40 8.51 1di6A1 ASP 63 HA -0.01 0.12 0.56 -0.75 4.63 4.55 1di6A1 ASP 63 HB2 -0.01 0.05 0.13 -0.04 2.71 2.83 1di6A1 ASP 63 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.60 1di6A1 GLU 64 H -0.01 0.33 0.12 -0.55 8.60 8.50 1di6A1 GLU 64 HA -0.01 0.15 0.74 -0.75 4.29 4.41 1di6A1 GLU 64 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 1di6A1 GLU 64 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1di6A1 GLU 64 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.29 1di6A1 GLU 64 HG3 -0.01 -0.05 -0.09 -0.04 2.34 2.15 1di6A1 MET 65 H -0.02 0.42 -0.00 -0.55 8.47 8.32 1di6A1 MET 65 HA -0.01 0.15 0.76 -0.75 4.52 4.66 1di6A1 MET 65 HB2 -0.02 0.12 0.07 -0.04 2.15 2.28 1di6A1 MET 65 HB3 -0.01 -0.05 0.08 -0.04 2.03 2.01 1di6A1 MET 65 HG2 -0.01 0.08 -0.13 -0.04 2.63 2.53 1di6A1 MET 65 HG3 -0.00 -0.07 -0.08 -0.04 2.56 2.36 1di6A1 MET 65 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.03 1di6A1 SER 66 H -0.04 0.07 -0.60 -0.55 8.46 7.34 1di6A1 SER 66 HA -0.07 0.25 0.27 -0.75 4.49 4.18 1di6A1 SER 66 HB2 -0.07 0.07 -0.14 -0.04 3.95 3.78 1di6A1 SER 66 HB3 -0.10 -0.04 0.12 -0.04 3.93 3.86 1di6A1 CYS 67 H -0.07 0.39 -0.05 -0.55 8.50 8.22 1di6A1 CYS 67 HA -0.14 0.03 0.48 -0.75 4.58 4.20 1di6A1 CYS 67 HB2 -0.03 -0.06 -0.18 -0.04 2.97 2.65 1di6A1 CYS 67 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.89 1di6A1 HIS 68 H -0.09 0.41 0.41 -0.55 8.41 8.60 1di6A1 HIS 68 HA 0.01 0.15 0.63 -0.75 4.63 4.67 1di6A1 HIS 68 HB2 0.03 -0.04 0.13 -0.04 3.26 3.34 1di6A1 HIS 68 HB3 0.02 0.01 0.12 -0.04 3.20 3.30 1di6A1 HIS 68 HD2 0.02 0.05 0.02 -0.04 6.97 7.02 1di6A1 HIS 68 HE1 0.04 0.11 0.16 -0.04 7.75 8.02 1di6A1 LEU 69 H 0.08 0.37 0.20 -0.55 8.37 8.47 1di6A1 LEU 69 HA 0.01 0.29 0.89 -0.75 4.35 4.78 1di6A1 LEU 69 HB2 0.06 0.05 -0.13 -0.04 1.64 1.58 1di6A1 LEU 69 HB3 0.08 -0.05 0.04 -0.04 1.64 1.67 1di6A1 LEU 69 HG 0.05 -0.05 -0.31 -0.04 1.64 1.29 1di6A1 LEU 69 HD13 -0.04 0.05 -0.02 -0.04 0.93 0.88 1di6A1 LEU 69 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.89 1di6A1 VAL 70 H -0.02 0.73 0.37 -0.55 8.24 8.77 1di6A1 VAL 70 HA 0.01 0.23 0.98 -0.75 4.13 4.59 1di6A1 VAL 70 HB -0.02 -0.05 0.08 -0.04 2.12 2.09 1di6A1 VAL 70 HG13 -0.01 -0.03 -0.25 -0.04 0.97 0.64 1di6A1 VAL 70 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.67 1di6A1 LEU 71 H 0.00 0.69 0.30 -0.55 8.37 8.81 1di6A1 LEU 71 HA -0.03 0.24 1.04 -0.75 4.35 4.84 1di6A1 LEU 71 HB2 0.00 -0.05 0.16 -0.04 1.64 1.71 1di6A1 LEU 71 HB3 -0.02 0.02 0.06 -0.04 1.64 1.66 1di6A1 LEU 71 HG 0.04 -0.01 -0.22 -0.04 1.64 1.40 1di6A1 LEU 71 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.87 1di6A1 LEU 71 HD23 0.01 0.02 -0.08 -0.04 0.89 0.81 1di6A1 THR 72 H -0.03 0.59 0.34 -0.55 8.28 8.64 1di6A1 THR 72 HA -0.01 0.22 1.09 -0.75 4.39 4.93 1di6A1 THR 72 HB -0.02 0.02 0.05 -0.04 4.32 4.34 1di6A1 THR 72 HG23 -0.02 0.01 -0.17 -0.04 1.22 0.99 1di6A1 THR 73 H -0.01 0.58 0.36 -0.55 8.28 8.65 1di6A1 THR 73 HA -0.03 0.31 0.79 -0.75 4.39 4.72 1di6A1 THR 73 HB -0.03 0.00 -0.13 -0.04 4.32 4.12 1di6A1 THR 73 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1di6A1 GLY 74 H -0.02 0.34 -0.14 -0.55 8.43 8.06 1di6A1 GLY 74 HA2 -0.01 -0.19 0.40 -0.51 4.01 3.69 1di6A1 GLY 74 HA3 -0.01 0.32 0.81 -0.51 4.01 4.61 1di6A1 GLY 75 H -0.01 0.06 0.18 -0.55 8.43 8.12 1di6A1 GLY 75 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 1di6A1 GLY 75 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 1di6A1 THR 76 H -0.01 -0.01 -0.06 -0.55 8.28 7.65 1di6A1 THR 76 HA -0.00 0.32 0.92 -0.75 4.39 4.86 1di6A1 THR 76 HB -0.00 -0.07 0.07 -0.04 4.32 4.28 1di6A1 THR 76 HG23 -0.01 0.04 -0.34 -0.04 1.22 0.87 1di6A1 GLY 77 H -0.00 -0.13 -0.07 -0.55 8.43 7.69 1di6A1 GLY 77 HA2 0.00 0.32 0.64 -0.51 4.01 4.47 1di6A1 GLY 77 HA3 -0.00 -0.10 0.34 -0.51 4.01 3.74 1di6A1 PRO 78 HA 0.00 0.21 0.30 -0.51 4.44 4.44 1di6A1 PRO 78 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 1di6A1 PRO 78 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 1di6A1 PRO 78 HG2 0.00 -0.06 0.06 -0.04 2.03 1.99 1di6A1 PRO 78 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 1di6A1 PRO 78 HD2 0.00 -0.07 0.22 -0.04 3.68 3.79 1di6A1 PRO 78 HD3 0.00 0.36 0.25 -0.04 3.65 4.22 1di6A1 ALA 79 H -0.00 -0.03 -0.12 -0.55 8.40 7.70 1di6A1 ALA 79 HA -0.00 0.09 0.37 -0.75 4.34 4.05 1di6A1 ALA 79 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.40 1di6A1 ARG 80 H -0.00 0.10 0.17 -0.55 8.46 8.17 1di6A1 ARG 80 HA -0.00 0.19 0.25 -0.75 4.34 4.02 1di6A1 ARG 81 H -0.00 -0.03 -0.21 -0.55 8.46 7.67 1di6A1 ARG 81 HA -0.00 0.15 0.41 -0.75 4.34 4.15 1di6A1 ARG 81 HB2 -0.00 -0.08 0.01 -0.04 1.90 1.80 1di6A1 ARG 81 HB3 -0.00 0.03 0.09 -0.04 1.80 1.87 1di6A1 ARG 81 HG2 -0.00 0.06 0.02 -0.04 1.67 1.71 1di6A1 ARG 81 HG3 -0.00 -0.06 0.02 -0.04 1.67 1.59 1di6A1 ARG 81 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 1di6A1 ARG 81 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.17 1di6A1 ASP 82 H -0.00 0.40 -0.50 -0.55 8.40 7.75 1di6A1 ASP 82 HA -0.00 -0.10 0.42 -0.75 4.63 4.19 1di6A1 ASP 82 HB2 -0.00 0.33 -0.09 -0.04 2.71 2.91 1di6A1 ASP 82 HB3 -0.00 0.06 -0.32 -0.04 2.70 2.39 1di6A1 VAL 83 H -0.00 0.11 0.24 -0.55 8.24 8.04 1di6A1 VAL 83 HA -0.00 0.25 0.87 -0.75 4.13 4.49 1di6A1 VAL 83 HB -0.00 -0.11 0.13 -0.04 2.12 2.10 1di6A1 VAL 83 HG13 -0.00 0.03 -0.25 -0.04 0.97 0.71 1di6A1 VAL 83 HG23 -0.00 0.00 -0.10 -0.04 0.95 0.81 1di6A1 THR 84 H -0.01 0.42 0.10 -0.55 8.28 8.25 1di6A1 THR 84 HA -0.01 -0.00 0.36 -0.75 4.39 3.99 1di6A1 THR 84 HB -0.01 0.06 -0.09 -0.04 4.32 4.24 1di6A1 THR 84 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1di6A1 PRO 85 HA -0.01 0.03 0.34 -0.51 4.44 4.30 1di6A1 PRO 85 HB2 -0.00 0.07 -0.06 -0.04 2.28 2.25 1di6A1 PRO 85 HB3 -0.00 0.20 -0.01 -0.04 2.02 2.17 1di6A1 PRO 85 HG2 -0.00 0.11 -0.13 -0.04 2.03 1.96 1di6A1 PRO 85 HG3 -0.00 -0.09 -0.21 -0.04 2.03 1.69 1di6A1 PRO 85 HD2 -0.00 0.16 -0.16 -0.04 3.68 3.63 1di6A1 PRO 85 HD3 -0.01 0.18 0.06 -0.04 3.65 3.84 1di6A1 ASP 86 H -0.00 0.17 -0.41 -0.55 8.40 7.61 1di6A1 ASP 86 HA -0.00 0.07 0.26 -0.75 4.63 4.21 1di6A1 ASP 86 HB2 -0.00 0.04 0.09 -0.04 2.71 2.79 1di6A1 ASP 86 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67 1di6A1 ALA 87 H -0.00 0.56 -0.10 -0.55 8.40 8.31 1di6A1 ALA 87 HA -0.00 0.03 0.39 -0.75 4.34 4.00 1di6A1 ALA 87 HB3 -0.01 0.00 0.01 -0.04 1.41 1.38 1di6A1 THR 88 H -0.01 0.42 -0.32 -0.55 8.28 7.82 1di6A1 THR 88 HA -0.01 0.03 0.32 -0.75 4.39 3.97 1di6A1 THR 88 HB -0.01 0.06 0.03 -0.04 4.32 4.36 1di6A1 THR 88 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 1di6A1 LEU 89 H -0.00 0.61 -0.08 -0.55 8.37 8.35 1di6A1 LEU 89 HA -0.00 0.02 0.49 -0.75 4.35 4.10 1di6A1 LEU 89 HB2 -0.00 0.07 0.10 -0.04 1.64 1.77 1di6A1 LEU 89 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.55 1di6A1 LEU 89 HG 0.00 0.04 0.01 -0.04 1.64 1.65 1di6A1 LEU 89 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1di6A1 LEU 89 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1di6A1 ALA 90 H -0.00 0.45 -0.29 -0.55 8.40 8.00 1di6A1 ALA 90 HA -0.00 0.02 0.35 -0.75 4.34 3.96 1di6A1 ALA 90 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1di6A1 VAL 91 H -0.01 0.32 -0.34 -0.55 8.24 7.67 1di6A1 VAL 91 HA -0.00 0.16 0.91 -0.75 4.13 4.44 1di6A1 VAL 91 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 1di6A1 VAL 91 HG13 -0.01 0.04 -0.01 -0.04 0.97 0.96 1di6A1 VAL 91 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 1di6A1 ALA 92 H -0.00 0.29 -0.43 -0.55 8.40 7.71 1di6A1 ALA 92 HA -0.01 0.05 0.59 -0.75 4.34 4.21 1di6A1 ALA 92 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 1di6A1 ASP 93 H -0.00 0.60 0.52 -0.55 8.40 8.96 1di6A1 ASP 93 HA 0.00 0.10 0.73 -0.75 4.63 4.70 1di6A1 ASP 93 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 1di6A1 ASP 93 HB3 0.00 -0.02 0.09 -0.04 2.70 2.72 1di6A1 ARG 94 H 0.00 0.37 0.28 -0.55 8.46 8.57 1di6A1 ARG 94 HA 0.01 0.09 0.74 -0.75 4.34 4.41 1di6A1 ARG 94 HB2 0.00 0.08 -0.04 -0.04 1.90 1.91 1di6A1 ARG 94 HB3 0.01 -0.03 -0.14 -0.04 1.80 1.59 1di6A1 ARG 94 HG2 0.02 -0.11 -0.34 -0.04 1.67 1.20 1di6A1 ARG 94 HG3 0.01 0.08 -0.06 -0.04 1.67 1.66 1di6A1 ARG 94 HD2 0.01 0.02 -0.08 -0.04 3.22 3.12 1di6A1 ARG 94 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1di6A1 GLU 95 H 0.01 0.16 0.18 -0.55 8.60 8.40 1di6A1 GLU 95 HA 0.02 0.17 0.92 -0.75 4.29 4.65 1di6A1 GLU 95 HB2 0.02 0.00 0.05 -0.04 2.09 2.12 1di6A1 GLU 95 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 1di6A1 GLU 95 HG2 0.01 0.06 -0.06 -0.04 2.34 2.30 1di6A1 GLU 95 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1di6A1 MET 96 H 0.07 0.64 0.22 -0.55 8.47 8.85 1di6A1 MET 96 HA 0.06 0.20 0.80 -0.75 4.52 4.82 1di6A1 MET 96 HB2 0.27 -0.00 0.07 -0.04 2.15 2.45 1di6A1 MET 96 HB3 0.29 -0.09 0.07 -0.04 2.03 2.26 1di6A1 MET 96 HG2 0.08 -0.02 -0.38 -0.04 2.63 2.27 1di6A1 MET 96 HG3 0.19 0.04 -0.19 -0.04 2.56 2.56 1di6A1 MET 96 HE3 0.08 -0.02 -0.04 -0.04 2.10 2.08 1di6A1 PRO 97 HA 0.04 0.07 0.38 -0.51 4.44 4.41 1di6A1 PRO 97 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1di6A1 PRO 97 HB3 0.01 0.06 0.09 -0.04 2.02 2.15 1di6A1 PRO 97 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1di6A1 PRO 97 HG3 0.00 0.09 0.06 -0.04 2.03 2.15 1di6A1 PRO 97 HD2 0.01 0.17 0.21 -0.04 3.68 4.04 1di6A1 PRO 97 HD3 0.02 0.20 -0.09 -0.04 3.65 3.73 1di6A1 GLY 98 H -0.03 0.16 -0.25 -0.55 8.43 7.77 1di6A1 GLY 98 HA2 -0.05 0.05 0.30 -0.51 4.01 3.80 1di6A1 GLY 98 HA3 -0.13 0.09 0.23 -0.51 4.01 3.69 1di6A1 PHE 99 H 0.09 0.33 -0.22 -0.55 8.34 7.99 1di6A1 PHE 99 HA -0.01 0.09 0.57 -0.75 4.62 4.52 1di6A1 PHE 99 HB2 -0.01 0.11 0.21 -0.04 3.15 3.42 1di6A1 PHE 99 HB3 -0.01 0.01 -0.04 -0.04 3.06 2.98 1di6A1 PHE 99 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.22 1di6A1 PHE 99 HE2 -0.04 0.08 -0.07 -0.04 7.38 7.31 1di6A1 PHE 99 HZ -0.06 0.05 -0.13 -0.04 7.32 7.14 1di6A1 GLY 100 H 0.12 0.20 -0.03 -0.55 8.43 8.18 1di6A1 GLY 100 HA2 0.07 0.06 0.26 -0.51 4.01 3.88 1di6A1 GLY 100 HA3 0.05 0.16 0.30 -0.51 4.01 4.02 1di6A1 GLU 101 H 0.03 0.47 -0.08 -0.55 8.60 8.47 1di6A1 GLU 101 HA 0.02 0.06 0.46 -0.75 4.29 4.08 1di6A1 GLU 101 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 1di6A1 GLU 101 HB3 -0.00 -0.03 -0.03 -0.04 1.99 1.89 1di6A1 GLU 101 HG2 0.00 -0.02 0.02 -0.04 2.34 2.31 1di6A1 GLU 101 HG3 0.01 0.09 0.08 -0.04 2.34 2.48 1di6A1 GLN 102 H 0.01 0.60 -0.16 -0.55 8.47 8.38 1di6A1 GLN 102 HA 0.02 0.01 0.57 -0.75 4.36 4.20 1di6A1 GLN 102 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.16 1di6A1 GLN 102 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 1di6A1 GLN 102 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.32 1di6A1 GLN 102 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.33 1di6A1 GLN 102 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 1di6A1 GLN 102 HE22 0.00 0.09 -0.02 -0.04 7.69 7.72 1di6A1 MET 103 H 0.07 0.62 -0.08 -0.55 8.47 8.53 1di6A1 MET 103 HA 0.06 0.02 0.56 -0.75 4.52 4.41 1di6A1 MET 103 HB2 0.06 0.10 0.12 -0.04 2.15 2.40 1di6A1 MET 103 HB3 0.04 -0.09 0.04 -0.04 2.03 1.97 1di6A1 MET 103 HG2 0.08 -0.06 0.05 -0.04 2.63 2.65 1di6A1 MET 103 HG3 0.14 0.22 0.08 -0.04 2.56 2.96 1di6A1 MET 103 HE3 0.04 0.02 -0.28 -0.04 2.10 1.84 1di6A1 ARG 104 H 0.04 0.54 -0.27 -0.55 8.46 8.22 1di6A1 ARG 104 HA 0.04 -0.02 0.47 -0.75 4.34 4.09 1di6A1 ARG 104 HB2 0.02 0.14 0.16 -0.04 1.90 2.18 1di6A1 ARG 104 HB3 0.02 -0.09 -0.05 -0.04 1.80 1.65 1di6A1 ARG 104 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 1di6A1 ARG 104 HG3 0.03 0.03 0.02 -0.04 1.67 1.71 1di6A1 ARG 104 HD2 0.01 -0.10 0.03 -0.04 3.22 3.12 1di6A1 ARG 104 HD3 0.01 0.30 0.06 -0.04 3.22 3.55 1di6A1 GLN 105 H 0.04 0.51 -0.04 -0.55 8.47 8.43 1di6A1 GLN 105 HA 0.04 0.00 0.41 -0.75 4.36 4.05 1di6A1 GLN 105 HB2 0.04 0.03 0.12 -0.04 2.15 2.31 1di6A1 GLN 105 HB3 0.07 -0.03 -0.02 -0.04 2.02 1.99 1di6A1 GLN 105 HG2 0.02 0.21 0.06 -0.04 2.40 2.64 1di6A1 GLN 105 HG3 0.01 -0.05 -0.02 -0.04 2.39 2.29 1di6A1 GLN 105 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1di6A1 GLN 105 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 1di6A1 ILE 106 H 0.07 0.73 -0.09 -0.55 8.25 8.42 1di6A1 ILE 106 HA 0.05 0.01 0.53 -0.75 4.18 4.02 1di6A1 ILE 106 HB 0.09 0.07 0.20 -0.04 1.89 2.20 1di6A1 ILE 106 HG12 0.00 -0.03 -0.00 -0.04 1.49 1.42 1di6A1 ILE 106 HG13 0.03 0.00 0.08 -0.04 1.21 1.29 1di6A1 ILE 106 HG23 0.16 -0.02 -0.12 -0.04 0.93 0.90 1di6A1 ILE 106 HD13 0.05 0.00 0.01 -0.04 0.88 0.90 1di6A1 SER 107 H 0.12 0.61 -0.13 -0.55 8.46 8.51 1di6A1 SER 107 HA 0.42 -0.02 0.36 -0.75 4.49 4.49 1di6A1 SER 107 HB2 0.08 0.14 0.21 -0.04 3.95 4.34 1di6A1 SER 107 HB3 0.11 -0.17 0.13 -0.04 3.93 3.96 1di6A1 LEU 108 H 0.08 0.52 -0.31 -0.55 8.37 8.12 1di6A1 LEU 108 HA 0.01 0.10 0.31 -0.75 4.35 4.03 1di6A1 LEU 108 HB2 -0.02 0.20 0.10 -0.04 1.64 1.88 1di6A1 LEU 108 HB3 -0.10 -0.07 -0.04 -0.04 1.64 1.39 1di6A1 LEU 108 HG 0.01 0.07 -0.02 -0.04 1.64 1.66 1di6A1 LEU 108 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1di6A1 LEU 108 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 1di6A1 HIS 109 H 0.06 0.50 -0.41 -0.55 8.41 8.01 1di6A1 HIS 109 HA -0.19 0.02 0.46 -0.75 4.63 4.17 1di6A1 HIS 109 HB2 -0.75 0.18 0.08 -0.04 3.26 2.73 1di6A1 HIS 109 HB3 -0.54 -0.08 0.01 -0.04 3.20 2.54 1di6A1 HIS 109 HD2 -0.16 -0.05 0.01 -0.04 6.97 6.73 1di6A1 HIS 109 HE1 -0.06 -0.05 -0.05 -0.04 7.75 7.54 1di6A1 PHE 110 H -0.03 0.35 -0.29 -0.55 8.34 7.81 1di6A1 PHE 110 HA 0.03 0.09 0.72 -0.75 4.62 4.70 1di6A1 PHE 110 HB2 0.02 0.02 0.20 -0.04 3.15 3.35 1di6A1 PHE 110 HB3 0.02 -0.09 0.08 -0.04 3.06 3.02 1di6A1 PHE 110 HD2 0.03 0.01 0.02 -0.04 7.28 7.30 1di6A1 PHE 110 HE2 0.00 0.01 -0.12 -0.04 7.38 7.23 1di6A1 PHE 110 HZ -0.02 0.14 -0.13 -0.04 7.32 7.27 1di6A1 VAL 111 H 0.14 0.51 0.20 -0.55 8.24 8.54 1di6A1 VAL 111 HA 0.05 0.32 1.05 -0.75 4.13 4.79 1di6A1 VAL 111 HB 0.04 -0.11 -0.01 -0.04 2.12 2.00 1di6A1 VAL 111 HG13 0.07 0.00 -0.19 -0.04 0.97 0.81 1di6A1 VAL 111 HG23 0.07 -0.05 -0.06 -0.04 0.95 0.86 1di6A1 PRO 112 HA -0.01 0.18 0.33 -0.51 4.44 4.43 1di6A1 PRO 112 HB2 -0.00 0.00 0.02 -0.04 2.28 2.26 1di6A1 PRO 112 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1di6A1 PRO 112 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 1di6A1 PRO 112 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 1di6A1 PRO 112 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1di6A1 PRO 112 HD3 0.00 0.29 0.21 -0.04 3.65 4.11 1di6A1 THR 113 H 0.02 0.13 -0.22 -0.55 8.28 7.65 1di6A1 THR 113 HA 0.01 0.13 0.45 -0.75 4.39 4.22 1di6A1 THR 113 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 1di6A1 THR 113 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1di6A1 ALA 114 H 0.03 0.42 -0.48 -0.55 8.40 7.82 1di6A1 ALA 114 HA 0.03 -0.05 0.42 -0.75 4.34 3.99 1di6A1 ALA 114 HB3 0.05 0.06 -0.05 -0.04 1.41 1.43 1di6A1 ILE 115 H 0.01 0.35 -0.30 -0.55 8.25 7.76 1di6A1 ILE 115 HA 0.01 0.14 0.43 -0.75 4.18 4.01 1di6A1 ILE 115 HB 0.00 0.00 0.13 -0.04 1.89 1.98 1di6A1 ILE 115 HG12 0.00 0.26 0.11 -0.04 1.49 1.82 1di6A1 ILE 115 HG13 0.00 -0.02 -0.22 -0.04 1.21 0.94 1di6A1 ILE 115 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1di6A1 ILE 115 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 1di6A1 LEU 116 H 0.01 0.50 -0.40 -0.55 8.37 7.93 1di6A1 LEU 116 HA 0.00 0.13 0.66 -0.75 4.35 4.38 1di6A1 LEU 116 HB2 0.01 0.05 0.06 -0.04 1.64 1.71 1di6A1 LEU 116 HB3 0.00 -0.10 0.14 -0.04 1.64 1.64 1di6A1 LEU 116 HG 0.00 0.03 0.05 -0.04 1.64 1.68 1di6A1 LEU 116 HD13 0.00 -0.03 0.04 -0.04 0.93 0.90 1di6A1 LEU 116 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 1di6A1 SER 117 H 0.01 0.41 -0.22 -0.55 8.46 8.12 1di6A1 SER 117 HA 0.00 0.10 0.83 -0.75 4.49 4.67 1di6A1 SER 117 HB2 0.01 0.00 0.06 -0.04 3.95 3.97 1di6A1 SER 117 HB3 0.01 0.00 0.11 -0.04 3.93 4.01 1di6A1 ARG 118 H 0.00 0.69 0.31 -0.55 8.46 8.91 1di6A1 ARG 118 HA 0.01 0.23 0.80 -0.75 4.34 4.62 1di6A1 ARG 118 HB2 0.00 0.00 0.06 -0.04 1.90 1.92 1di6A1 ARG 118 HB3 0.00 -0.07 0.12 -0.04 1.80 1.81 1di6A1 ARG 118 HG2 0.00 0.01 -0.14 -0.04 1.67 1.51 1di6A1 ARG 118 HG3 0.00 0.07 -0.25 -0.04 1.67 1.45 1di6A1 ARG 118 HD2 0.00 -0.04 -0.09 -0.04 3.22 3.05 1di6A1 ARG 118 HD3 0.00 0.15 -0.10 -0.04 3.22 3.23 1di6A1 GLN 119 H 0.01 0.02 -0.23 -0.55 8.47 7.71 1di6A1 GLN 119 HA -0.00 -0.08 0.27 -0.75 4.36 3.80 1di6A1 GLN 119 HB2 0.00 0.00 0.03 -0.04 2.15 2.14 1di6A1 GLN 119 HB3 0.00 0.00 -0.01 -0.04 2.02 1.97 1di6A1 GLN 119 HG2 0.03 0.00 -0.11 -0.04 2.40 2.27 1di6A1 GLN 119 HG3 0.02 0.08 -0.07 -0.04 2.39 2.39 1di6A1 GLN 119 HE21 0.02 0.00 -0.12 -0.04 6.97 6.84 1di6A1 GLN 119 HE22 0.02 0.00 -0.14 -0.04 7.69 7.53 1di6A1 VAL 120 H -0.00 0.09 0.21 -0.55 8.24 7.99 1di6A1 VAL 120 HA 0.03 0.15 0.88 -0.75 4.13 4.45 1di6A1 VAL 120 HB 0.02 0.02 0.06 -0.04 2.12 2.18 1di6A1 VAL 120 HG13 0.01 0.05 -0.12 -0.04 0.97 0.87 1di6A1 VAL 120 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.72 1di6A1 GLY 121 H 0.06 0.21 0.22 -0.55 8.43 8.37 1di6A1 GLY 121 HA2 -0.11 0.39 0.90 -0.51 4.01 4.67 1di6A1 GLY 121 HA3 -0.07 -0.03 0.44 -0.51 4.01 3.84 1di6A1 VAL 122 H -0.07 0.66 0.34 -0.55 8.24 8.61 1di6A1 VAL 122 HA 0.02 0.05 0.93 -0.75 4.13 4.37 1di6A1 VAL 122 HB -0.00 0.14 0.12 -0.04 2.12 2.33 1di6A1 VAL 122 HG13 -0.00 -0.04 -0.30 -0.04 0.97 0.59 1di6A1 VAL 122 HG23 -0.02 0.04 -0.28 -0.04 0.95 0.64 1di6A1 ILE 123 H 0.00 0.65 0.33 -0.55 8.25 8.69 1di6A1 ILE 123 HA -0.01 0.40 0.99 -0.75 4.18 4.81 1di6A1 ILE 123 HB 0.01 -0.10 0.10 -0.04 1.89 1.86 1di6A1 ILE 123 HG12 0.00 0.11 -0.21 -0.04 1.49 1.36 1di6A1 ILE 123 HG13 0.02 -0.17 -0.45 -0.04 1.21 0.56 1di6A1 ILE 123 HG23 0.00 0.02 -0.29 -0.04 0.93 0.62 1di6A1 ILE 123 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 1di6A1 ARG 124 H -0.01 0.62 0.15 -0.55 8.46 8.66 1di6A1 ARG 124 HA -0.00 -0.02 0.66 -0.75 4.34 4.22 1di6A1 ARG 124 HB2 -0.01 0.08 0.03 -0.04 1.90 1.96 1di6A1 ARG 124 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1di6A1 ARG 124 HG2 -0.01 -0.04 -0.22 -0.04 1.67 1.36 1di6A1 ARG 124 HG3 -0.01 0.05 0.09 -0.04 1.67 1.76 1di6A1 ARG 124 HD2 -0.01 0.16 -0.00 -0.04 3.22 3.33 1di6A1 ARG 124 HD3 -0.01 -0.06 -0.09 -0.04 3.22 3.01 1di6A1 LYS 125 H -0.00 0.11 0.06 -0.55 8.42 8.03 1di6A1 LYS 125 HA 0.00 0.02 0.33 -0.75 4.32 3.92 1di6A1 LYS 125 HB2 -0.00 0.16 0.06 -0.04 1.87 2.05 1di6A1 LYS 125 HB3 0.00 0.03 0.19 -0.04 1.79 1.97 1di6A1 LYS 125 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.46 1di6A1 LYS 125 HG3 -0.00 -0.06 -0.09 -0.04 1.46 1.26 1di6A1 LYS 125 HD2 -0.01 0.04 -0.12 -0.04 1.69 1.56 1di6A1 LYS 125 HD3 -0.00 0.05 0.01 -0.04 1.68 1.69 1di6A1 LYS 125 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1di6A1 LYS 125 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.94 1di6A1 GLN 126 H 0.01 0.15 0.23 -0.55 8.47 8.31 1di6A1 GLN 126 HA 0.01 0.14 0.82 -0.75 4.36 4.58 1di6A1 GLN 126 HB2 0.04 -0.02 0.12 -0.04 2.15 2.24 1di6A1 GLN 126 HB3 0.03 0.28 0.27 -0.04 2.02 2.56 1di6A1 GLN 126 HG2 0.01 0.00 -0.03 -0.04 2.40 2.35 1di6A1 GLN 126 HG3 0.01 -0.16 -0.13 -0.04 2.39 2.08 1di6A1 GLN 126 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 1di6A1 GLN 126 HE22 0.01 -0.07 -0.03 -0.04 7.69 7.56 1di6A1 ALA 127 H 0.00 0.51 0.07 -0.55 8.40 8.43 1di6A1 ALA 127 HA 0.03 0.34 0.82 -0.75 4.34 4.76 1di6A1 ALA 127 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1di6A1 LEU 128 H -0.00 0.51 0.31 -0.55 8.37 8.64 1di6A1 LEU 128 HA -0.05 0.22 0.91 -0.75 4.35 4.68 1di6A1 LEU 128 HB2 -0.04 0.06 0.04 -0.04 1.64 1.65 1di6A1 LEU 128 HB3 -0.07 0.01 0.21 -0.04 1.64 1.75 1di6A1 LEU 128 HG -0.26 -0.05 -0.29 -0.04 1.64 1.00 1di6A1 LEU 128 HD13 -0.22 0.03 -0.06 -0.04 0.93 0.65 1di6A1 LEU 128 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.52 1di6A1 ILE 129 H -0.08 0.70 0.31 -0.55 8.25 8.63 1di6A1 ILE 129 HA -0.06 0.28 1.02 -0.75 4.18 4.67 1di6A1 ILE 129 HB -0.05 -0.07 0.02 -0.04 1.89 1.75 1di6A1 ILE 129 HG12 -0.03 0.02 -0.20 -0.04 1.49 1.24 1di6A1 ILE 129 HG13 -0.03 0.03 -0.35 -0.04 1.21 0.82 1di6A1 ILE 129 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1di6A1 ILE 129 HD13 -0.02 -0.00 -0.18 -0.04 0.88 0.64 1di6A1 LEU 130 H -0.09 0.66 0.35 -0.55 8.37 8.74 1di6A1 LEU 130 HA -0.16 0.20 1.18 -0.75 4.35 4.81 1di6A1 LEU 130 HB2 -0.12 -0.03 0.08 -0.04 1.64 1.53 1di6A1 LEU 130 HB3 -0.16 0.03 -0.05 -0.04 1.64 1.41 1di6A1 LEU 130 HG -0.31 0.01 -0.26 -0.04 1.64 1.03 1di6A1 LEU 130 HD13 -0.26 0.00 -0.10 -0.04 0.93 0.53 1di6A1 LEU 130 HD23 -0.94 0.03 -0.04 -0.04 0.89 -0.10 1di6A1 ASN 131 H -0.05 0.58 0.25 -0.55 8.53 8.76 1di6A1 ASN 131 HA -0.03 0.06 0.81 -0.75 4.76 4.85 1di6A1 ASN 131 HB2 -0.02 -0.11 0.18 -0.04 2.88 2.90 1di6A1 ASN 131 HB3 -0.02 0.00 -0.10 -0.04 2.79 2.63 1di6A1 ASN 131 HD21 -0.02 0.03 -0.23 -0.04 7.03 6.77 1di6A1 ASN 131 HD22 -0.03 0.02 -0.24 -0.04 7.74 7.45 1di6A1 LEU 132 H -0.04 0.69 0.29 -0.55 8.37 8.77 1di6A1 LEU 132 HA -0.04 0.16 0.82 -0.75 4.35 4.54 1di6A1 LEU 132 HB2 -0.05 0.10 0.15 -0.04 1.64 1.79 1di6A1 LEU 132 HB3 -0.07 -0.04 0.14 -0.04 1.64 1.62 1di6A1 LEU 132 HG -0.05 0.02 -0.14 -0.04 1.64 1.42 1di6A1 LEU 132 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.74 1di6A1 LEU 132 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.66 1di6A1 PRO 133 HA -0.02 0.00 0.48 -0.51 4.44 4.39 1di6A1 PRO 133 HB2 -0.04 -0.06 -0.13 -0.04 2.28 2.01 1di6A1 PRO 133 HB3 -0.02 0.00 0.10 -0.04 2.02 2.05 1di6A1 PRO 133 HG2 -0.05 0.11 -0.17 -0.04 2.03 1.87 1di6A1 PRO 133 HG3 -0.02 0.10 0.03 -0.04 2.03 2.11 1di6A1 PRO 133 HD2 -0.07 0.14 0.09 -0.04 3.68 3.80 1di6A1 PRO 133 HD3 -0.04 0.24 0.20 -0.04 3.65 4.01 1di6A1 GLY 134 H -0.02 0.09 0.19 -0.55 8.43 8.14 1di6A1 GLY 134 HA2 -0.02 0.15 0.38 -0.51 4.01 4.01 1di6A1 GLY 134 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1di6A1 GLN 135 H -0.03 0.02 -0.05 -0.55 8.47 7.87 1di6A1 GLN 135 HA -0.02 0.24 0.68 -0.75 4.36 4.50 1di6A1 PRO 136 HA -0.04 0.11 0.30 -0.51 4.44 4.30 1di6A1 PRO 136 HB2 -0.02 0.06 0.04 -0.04 2.28 2.32 1di6A1 PRO 136 HB3 -0.01 0.11 0.11 -0.04 2.02 2.18 1di6A1 PRO 136 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 1di6A1 PRO 136 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1di6A1 PRO 136 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 1di6A1 PRO 136 HD3 -0.02 0.24 0.27 -0.04 3.65 4.10 1di6A1 LYS 137 H -0.05 0.10 -0.17 -0.55 8.42 7.74 1di6A1 LYS 137 HA -0.08 0.13 0.36 -0.75 4.32 3.98 1di6A1 LYS 137 HB2 -0.05 0.03 0.08 -0.04 1.87 1.88 1di6A1 LYS 137 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.65 1di6A1 LYS 137 HG2 -0.18 0.01 -0.15 -0.04 1.46 1.10 1di6A1 LYS 137 HG3 -0.09 0.05 0.03 -0.04 1.46 1.41 1di6A1 LYS 137 HD2 -0.08 0.06 -0.02 -0.04 1.69 1.61 1di6A1 LYS 137 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1di6A1 LYS 137 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1di6A1 LYS 137 HE3 -0.10 -0.09 -0.09 -0.04 2.99 2.67 1di6A1 SER 138 H -0.09 0.06 -0.28 -0.55 8.46 7.61 1di6A1 SER 138 HA -0.20 0.10 0.47 -0.75 4.49 4.11 1di6A1 SER 138 HB2 -0.07 -0.01 0.06 -0.04 3.95 3.89 1di6A1 SER 138 HB3 -0.07 0.03 0.03 -0.04 3.93 3.88 1di6A1 ILE 139 H -0.10 0.43 -0.24 -0.55 8.25 7.79 1di6A1 ILE 139 HA -0.14 0.02 0.44 -0.75 4.18 3.74 1di6A1 ILE 139 HB -0.10 0.13 0.09 -0.04 1.89 1.96 1di6A1 ILE 139 HG12 -0.07 0.03 -0.08 -0.04 1.49 1.33 1di6A1 ILE 139 HG13 -0.07 -0.04 -0.26 -0.04 1.21 0.80 1di6A1 ILE 139 HG23 -0.16 -0.00 -0.19 -0.04 0.93 0.54 1di6A1 ILE 139 HD13 -0.04 -0.03 -0.21 -0.04 0.88 0.56 1di6A1 LYS 140 H -0.16 0.40 -0.14 -0.55 8.42 7.97 1di6A1 LYS 140 HA -0.59 0.03 0.43 -0.75 4.32 3.44 1di6A1 LYS 140 HB2 -0.08 0.00 0.15 -0.04 1.87 1.90 1di6A1 LYS 140 HB3 -0.02 0.00 0.06 -0.04 1.79 1.80 1di6A1 LYS 140 HG2 -0.07 -0.00 -0.01 -0.04 1.46 1.33 1di6A1 LYS 140 HG3 -0.07 0.03 0.05 -0.04 1.46 1.44 1di6A1 LYS 140 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1di6A1 LYS 140 HD3 0.21 0.03 -0.01 -0.04 1.68 1.87 1di6A1 LYS 140 HE2 0.19 0.09 0.06 -0.04 2.99 3.28 1di6A1 LYS 140 HE3 0.05 -0.08 0.04 -0.04 2.99 2.96 1di6A1 GLU 141 H -0.22 0.43 -0.12 -0.55 8.60 8.14 1di6A1 GLU 141 HA -0.14 0.12 0.31 -0.75 4.29 3.83 1di6A1 GLU 141 HB2 -0.39 -0.04 0.18 -0.04 2.09 1.80 1di6A1 GLU 141 HB3 -0.67 0.00 -0.02 -0.04 1.99 1.26 1di6A1 GLU 141 HG2 -0.69 0.06 0.03 -0.04 2.34 1.70 1di6A1 GLU 141 HG3 -0.35 0.03 0.07 -0.04 2.34 2.04 1di6A1 THR 142 H -0.16 0.48 -0.23 -0.55 8.28 7.82 1di6A1 THR 142 HA 0.01 0.04 0.48 -0.75 4.39 4.16 1di6A1 THR 142 HB -0.13 0.11 0.19 -0.04 4.32 4.45 1di6A1 THR 142 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.14 1di6A1 LEU 143 H -0.36 0.47 -0.10 -0.55 8.37 7.84 1di6A1 LEU 143 HA -0.16 -0.09 0.46 -0.75 4.35 3.80 1di6A1 LEU 143 HB2 -1.46 0.11 0.11 -0.04 1.64 0.36 1di6A1 LEU 143 HB3 -1.61 -0.03 -0.02 -0.04 1.64 -0.05 1di6A1 LEU 143 HG -0.44 0.09 0.06 -0.04 1.64 1.32 1di6A1 LEU 143 HD13 -0.78 -0.01 -0.10 -0.04 0.93 -0.01 1di6A1 LEU 143 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.63 1di6A1 GLU 144 H -0.18 0.49 -0.08 -0.55 8.60 8.29 1di6A1 GLU 144 HA 0.23 0.07 0.69 -0.75 4.29 4.52 1di6A1 GLU 144 HB2 0.29 -0.09 0.03 -0.04 2.09 2.29 1di6A1 GLU 144 HB3 0.11 0.07 0.02 -0.04 1.99 2.15 1di6A1 GLU 144 HG2 0.18 -0.02 0.03 -0.04 2.34 2.49 1di6A1 GLU 144 HG3 0.35 0.11 0.03 -0.04 2.34 2.80 1di6A1 GLY 145 H 0.04 0.46 0.02 -0.55 8.43 8.41 1di6A1 GLY 145 HA2 0.08 0.03 0.25 -0.51 4.01 3.86 1di6A1 GLY 145 HA3 0.04 0.11 0.46 -0.51 4.01 4.11 1di6A1 VAL 146 H -0.05 0.54 0.31 -0.55 8.24 8.49 1di6A1 VAL 146 HA 0.09 0.19 1.00 -0.75 4.13 4.66 1di6A1 VAL 146 HB -0.21 -0.17 0.21 -0.04 2.12 1.91 1di6A1 VAL 146 HG13 -0.08 0.03 -0.03 -0.04 0.97 0.84 1di6A1 VAL 146 HG23 -0.36 0.02 -0.04 -0.04 0.95 0.52 1di6A1 LYS 147 H 0.04 0.20 0.17 -0.55 8.42 8.28 1di6A1 LYS 147 HA -0.02 0.15 0.90 -0.75 4.32 4.59 1di6A1 LYS 147 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 1di6A1 LYS 147 HB3 0.01 -0.07 -0.10 -0.04 1.79 1.59 1di6A1 LYS 147 HG2 0.00 -0.00 -0.35 -0.04 1.46 1.07 1di6A1 LYS 147 HG3 0.02 -0.06 -0.41 -0.04 1.46 0.96 1di6A1 LYS 147 HD2 0.05 -0.06 -0.08 -0.04 1.69 1.57 1di6A1 LYS 147 HD3 0.04 0.03 -0.05 -0.04 1.68 1.66 1di6A1 LYS 147 HE2 0.05 -0.06 -0.06 -0.04 2.99 2.87 1di6A1 LYS 147 HE3 0.08 0.06 -0.04 -0.04 2.99 3.05 1di6A1 ASP 148 H -0.00 0.44 0.13 -0.55 8.40 8.42 1di6A1 ASP 148 HA 0.01 0.25 0.87 -0.75 4.63 5.01 1di6A1 ASP 148 HB2 0.00 -0.09 0.19 -0.04 2.71 2.78 1di6A1 ASP 148 HB3 -0.00 0.12 0.03 -0.04 2.70 2.81 1di6A1 ALA 149 H 0.01 0.16 0.15 -0.55 8.40 8.17 1di6A1 ALA 149 HA 0.02 0.15 0.32 -0.75 4.34 4.06 1di6A1 ALA 149 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1di6A1 GLU 150 H 0.01 -0.01 -0.17 -0.55 8.60 7.89 1di6A1 GLU 150 HA 0.01 0.20 0.66 -0.75 4.29 4.41 1di6A1 GLU 150 HB2 0.01 -0.07 0.00 -0.04 2.09 1.99 1di6A1 GLU 150 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1di6A1 GLU 150 HG2 0.01 -0.09 -0.00 -0.04 2.34 2.21 1di6A1 GLU 150 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1di6A1 GLY 151 H 0.01 0.26 -0.45 -0.55 8.43 7.70 1di6A1 GLY 151 HA2 0.02 0.11 0.22 -0.51 4.01 3.84 1di6A1 GLY 151 HA3 0.02 0.18 0.54 -0.51 4.01 4.23 1di6A1 ASN 152 H 0.01 -0.11 -0.17 -0.55 8.53 7.71 1di6A1 ASN 152 HA 0.01 0.15 0.50 -0.75 4.76 4.66 1di6A1 ASN 152 HB2 -0.00 -0.07 -0.01 -0.04 2.88 2.75 1di6A1 ASN 152 HB3 0.00 0.09 0.04 -0.04 2.79 2.88 1di6A1 ASN 152 HD21 0.01 0.04 -0.05 -0.04 7.03 6.98 1di6A1 ASN 152 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 1di6A1 VAL 153 H -0.02 0.12 0.14 -0.55 8.24 7.93 1di6A1 VAL 153 HA -0.08 0.14 0.59 -0.75 4.13 4.03 1di6A1 VAL 153 HB -0.18 -0.05 0.08 -0.04 2.12 1.93 1di6A1 VAL 153 HG13 -0.74 0.02 -0.38 -0.04 0.97 -0.17 1di6A1 VAL 153 HG23 -0.07 0.03 0.04 -0.04 0.95 0.91 1di6A1 VAL 154 H -0.10 0.77 0.43 -0.55 8.24 8.79 1di6A1 VAL 154 HA -0.06 0.09 0.79 -0.75 4.13 4.20 1di6A1 VAL 154 HB -0.10 0.07 -0.02 -0.04 2.12 2.03 1di6A1 VAL 154 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.75 1di6A1 VAL 154 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 1di6A1 VAL 155 H -0.15 0.50 0.30 -0.55 8.24 8.34 1di6A1 VAL 155 HA -0.08 0.17 0.86 -0.75 4.13 4.32 1di6A1 VAL 155 HB -0.29 -0.08 0.14 -0.04 2.12 1.85 1di6A1 VAL 155 HG13 -0.07 0.05 -0.04 -0.04 0.97 0.87 1di6A1 VAL 155 HG23 -0.32 0.00 -0.11 -0.04 0.95 0.49 1di6A1 HIS 156 H 0.08 0.12 0.06 -0.55 8.41 8.12 1di6A1 HIS 156 HA 0.02 0.07 0.46 -0.75 4.63 4.43 1di6A1 HIS 156 HB2 -0.09 -0.04 0.07 -0.04 3.26 3.17 1di6A1 HIS 156 HB3 -0.02 0.11 0.03 -0.04 3.20 3.28 1di6A1 HIS 156 HD2 0.12 0.06 0.06 -0.04 6.97 7.17 1di6A1 HIS 156 HE1 -0.03 0.00 -0.05 -0.04 7.75 7.63 1di6A1 GLY 157 H 0.13 0.23 0.02 -0.55 8.43 8.26 1di6A1 GLY 157 HA2 0.07 0.11 0.34 -0.51 4.01 4.02 1di6A1 GLY 157 HA3 0.12 0.14 -0.21 -0.51 4.01 3.55 1di6A1 ILE 158 H 0.07 0.66 0.28 -0.55 8.25 8.70 1di6A1 ILE 158 HA 0.11 0.03 0.17 -0.75 4.18 3.73 1di6A1 ILE 158 HB 0.09 0.13 0.14 -0.04 1.89 2.21 1di6A1 ILE 158 HG12 0.28 -0.01 -0.01 -0.04 1.49 1.71 1di6A1 ILE 158 HG13 0.42 -0.05 0.04 -0.04 1.21 1.57 1di6A1 ILE 158 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 1di6A1 ILE 158 HD13 0.10 0.01 -0.08 -0.04 0.88 0.86 1di6A1 PHE 159 H 0.22 0.49 -0.10 -0.55 8.34 8.40 1di6A1 PHE 159 HA 0.13 -0.01 0.29 -0.75 4.62 4.28 1di6A1 PHE 159 HB2 0.01 -0.05 0.08 -0.04 3.15 3.15 1di6A1 PHE 159 HB3 0.35 0.11 -0.05 -0.04 3.06 3.42 1di6A1 PHE 159 HD2 0.15 0.01 -0.11 -0.04 7.28 7.28 1di6A1 PHE 159 HE2 0.09 0.01 -0.12 -0.04 7.38 7.32 1di6A1 PHE 159 HZ 0.06 0.03 -0.11 -0.04 7.32 7.26 1di6A1 ALA 160 H 0.21 0.50 -0.40 -0.55 8.40 8.16 1di6A1 ALA 160 HA 0.24 0.11 0.28 -0.75 4.34 4.21 1di6A1 ALA 160 HB3 0.19 -0.01 0.09 -0.04 1.41 1.65 1di6A1 SER 161 H 0.06 0.36 -0.35 -0.55 8.46 7.98 1di6A1 SER 161 HA 0.07 0.17 0.80 -0.75 4.49 4.78 1di6A1 SER 161 HB2 -0.01 0.09 -0.00 -0.04 3.95 3.99 1di6A1 SER 161 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 1di6A1 VAL 162 H -0.15 0.40 -0.20 -0.55 8.24 7.74 1di6A1 VAL 162 HA -0.05 0.00 0.46 -0.75 4.13 3.79 1di6A1 VAL 162 HB -1.16 0.18 0.15 -0.04 2.12 1.25 1di6A1 VAL 162 HG13 -0.38 -0.01 -0.12 -0.04 0.97 0.43 1di6A1 VAL 162 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.74 1di6A1 PRO 163 HA -0.09 0.06 0.33 -0.51 4.44 4.22 1di6A1 PRO 163 HB2 -0.04 0.03 0.01 -0.04 2.28 2.24 1di6A1 PRO 163 HB3 -0.09 0.22 0.03 -0.04 2.02 2.14 1di6A1 PRO 163 HG2 0.05 0.02 -0.07 -0.04 2.03 1.99 1di6A1 PRO 163 HG3 0.00 0.00 -0.11 -0.04 2.03 1.89 1di6A1 PRO 163 HD2 -0.07 0.16 -0.14 -0.04 3.68 3.60 1di6A1 PRO 163 HD3 -0.53 0.17 0.12 -0.04 3.65 3.37 1di6A1 TYR 164 H 0.11 0.21 -0.23 -0.55 8.29 7.83 1di6A1 TYR 164 HA -0.05 0.05 0.47 -0.75 4.56 4.28 1di6A1 TYR 164 HB2 -0.01 0.21 0.18 -0.04 3.06 3.40 1di6A1 TYR 164 HB3 -0.01 0.05 0.11 -0.04 2.98 3.09 1di6A1 TYR 164 HD2 -0.00 0.03 0.04 -0.04 7.15 7.17 1di6A1 TYR 164 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1di6A1 CYS 165 H 0.01 0.45 -0.18 -0.55 8.50 8.23 1di6A1 CYS 165 HA -0.17 -0.03 0.41 -0.75 4.58 4.03 1di6A1 CYS 165 HB2 0.07 0.06 0.10 -0.04 2.97 3.15 1di6A1 CYS 165 HB3 0.02 0.08 0.12 -0.04 2.97 3.15 1di6A1 ILE 166 H -0.05 0.59 -0.10 -0.55 8.25 8.13 1di6A1 ILE 166 HA -0.02 0.05 0.40 -0.75 4.18 3.86 1di6A1 ILE 166 HB -0.06 0.11 0.14 -0.04 1.89 2.04 1di6A1 ILE 166 HG12 -0.00 0.06 0.01 -0.04 1.49 1.51 1di6A1 ILE 166 HG13 -0.05 -0.02 0.03 -0.04 1.21 1.12 1di6A1 ILE 166 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.72 1di6A1 ILE 166 HD13 -0.03 -0.04 -0.14 -0.04 0.88 0.63 1di6A1 GLN 167 H -0.04 0.49 -0.14 -0.55 8.47 8.23 1di6A1 GLN 167 HA 0.01 0.13 0.42 -0.75 4.36 4.17 1di6A1 GLN 167 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 1di6A1 GLN 167 HB3 0.05 0.08 0.22 -0.04 2.02 2.33 1di6A1 GLN 167 HG2 0.11 -0.05 -0.05 -0.04 2.40 2.36 1di6A1 GLN 167 HG3 0.14 0.02 0.04 -0.04 2.39 2.55 1di6A1 GLN 167 HE21 0.34 0.41 0.14 -0.04 6.97 7.81 1di6A1 GLN 167 HE22 0.21 -0.06 0.03 -0.04 7.69 7.83 1di6A1 LEU 168 H -0.18 0.55 -0.13 -0.55 8.37 8.06 1di6A1 LEU 168 HA -0.09 -0.02 0.31 -0.75 4.35 3.80 1di6A1 LEU 168 HB2 -0.22 0.12 0.12 -0.04 1.64 1.62 1di6A1 LEU 168 HB3 -0.16 -0.09 0.06 -0.04 1.64 1.42 1di6A1 LEU 168 HG -0.83 0.20 0.06 -0.04 1.64 1.03 1di6A1 LEU 168 HD13 -0.56 -0.04 -0.04 -0.04 0.93 0.25 1di6A1 LEU 168 HD23 -0.15 -0.03 -0.01 -0.04 0.89 0.66 1di6A1 LEU 169 H -0.05 0.39 -0.42 -0.55 8.37 7.74 1di6A1 LEU 169 HA -0.01 0.01 0.71 -0.75 4.35 4.31 1di6A1 LEU 169 HB2 -0.01 0.08 0.17 -0.04 1.64 1.83 1di6A1 LEU 169 HB3 0.01 0.10 0.24 -0.04 1.64 1.95 1di6A1 LEU 169 HG -0.03 0.07 -0.05 -0.04 1.64 1.58 1di6A1 LEU 169 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.66 1di6A1 LEU 169 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.77 1di6A1 GLU 170 H -0.01 0.41 -0.45 -0.55 8.60 8.00 1di6A1 GLU 170 HA 0.02 0.05 0.31 -0.75 4.29 3.92 1di6A1 GLU 170 HB2 0.02 0.15 -0.08 -0.04 2.09 2.15 1di6A1 GLU 170 HB3 0.02 -0.09 0.19 -0.04 1.99 2.07 1di6A1 GLU 170 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1di6A1 GLU 170 HG3 0.00 0.06 -0.21 -0.04 2.34 2.15 1di6A1 GLY 171 H -0.00 0.45 -0.07 -0.55 8.43 8.26 1di6A1 GLY 171 HA2 -0.02 0.07 0.61 -0.51 4.01 4.16 1di6A1 GLY 171 HA3 -0.07 -0.01 0.24 -0.51 4.01 3.66 1di6A1 PRO 172 HA -0.01 0.07 0.33 -0.51 4.44 4.32 1di6A1 PRO 172 HB2 -0.04 0.14 -0.26 -0.04 2.28 2.08 1di6A1 PRO 172 HB3 -0.06 0.00 -0.10 -0.04 2.02 1.82 1di6A1 PRO 172 HG2 -0.29 -0.06 -0.11 -0.04 2.03 1.53 1di6A1 PRO 172 HG3 -0.49 0.11 -0.13 -0.04 2.03 1.48 1di6A1 PRO 172 HD2 -0.52 0.06 0.14 -0.04 3.68 3.32 1di6A1 PRO 172 HD3 -0.70 0.15 0.16 -0.04 3.65 3.22 1di6A1 TYR 173 H 0.14 0.17 0.12 -0.55 8.29 8.17 1di6A1 TYR 173 HA 0.01 0.09 0.63 -0.75 4.56 4.54 1di6A1 TYR 173 HB2 0.01 0.01 0.12 -0.04 3.06 3.15 1di6A1 TYR 173 HB3 0.01 0.00 0.17 -0.04 2.98 3.13 1di6A1 TYR 173 HD2 0.02 0.00 -0.08 -0.04 7.15 7.05 1di6A1 TYR 173 HE2 0.02 0.10 0.00 -0.04 6.85 6.94 1di6A1 VAL 174 H -0.28 0.21 0.17 -0.55 8.24 7.79 1di6A1 VAL 174 HA 0.01 0.18 0.80 -0.75 4.13 4.37 1di6A1 VAL 174 HB -0.08 -0.08 0.09 -0.04 2.12 2.01 1di6A1 VAL 174 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 1di6A1 VAL 174 HG23 -0.01 0.07 -0.19 -0.04 0.95 0.78 1di6A1 GLU 175 H 0.04 0.18 0.25 -0.55 8.60 8.52 1di6A1 GLU 175 HA -0.02 0.19 0.95 -0.75 4.29 4.66 1di6A1 GLU 175 HB2 0.06 -0.06 0.04 -0.04 2.09 2.10 1di6A1 GLU 175 HB3 0.04 0.05 0.08 -0.04 1.99 2.12 1di6A1 GLU 175 HG2 0.09 0.05 -0.08 -0.04 2.34 2.36 1di6A1 GLU 175 HG3 0.11 -0.00 -0.44 -0.04 2.34 1.96 1di6A1 THR 176 H 0.04 0.18 0.26 -0.55 8.28 8.20 1di6A1 THR 176 HA 0.02 0.19 1.26 -0.75 4.39 5.11 1di6A1 THR 176 HB 0.05 0.13 0.13 -0.04 4.32 4.59 1di6A1 THR 176 HG23 0.26 -0.03 -0.24 -0.04 1.22 1.16 1di6A1 ALA 177 H -0.06 0.72 0.28 -0.55 8.40 8.79 1di6A1 ALA 177 HA -0.01 0.08 0.59 -0.75 4.34 4.24 1di6A1 ALA 177 HB3 -0.06 0.01 0.12 -0.04 1.41 1.43 1di6A1 PRO 178 HA 0.04 0.06 -0.05 -0.51 4.44 3.98 1di6A1 PRO 178 HB2 0.01 0.02 -0.00 -0.04 2.28 2.26 1di6A1 PRO 178 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1di6A1 PRO 178 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1di6A1 PRO 178 HG3 -0.00 0.05 0.13 -0.04 2.03 2.17 1di6A1 PRO 178 HD2 -0.00 0.04 0.24 -0.04 3.68 3.91 1di6A1 PRO 178 HD3 0.00 0.45 0.48 -0.04 3.65 4.54 1di6A1 GLU 179 H -0.00 0.07 -0.33 -0.55 8.60 7.79 1di6A1 GLU 179 HA 0.01 0.06 0.30 -0.75 4.29 3.91 1di6A1 GLU 179 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 1di6A1 GLU 179 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 1di6A1 GLU 179 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.30 1di6A1 GLU 179 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 1di6A1 VAL 180 H -0.01 0.50 -0.31 -0.55 8.24 7.87 1di6A1 VAL 180 HA 0.02 0.10 0.73 -0.75 4.13 4.23 1di6A1 VAL 180 HB -0.15 0.08 0.16 -0.04 2.12 2.17 1di6A1 VAL 180 HG13 -0.24 -0.02 -0.16 -0.04 0.97 0.51 1di6A1 VAL 180 HG23 -0.14 -0.02 -0.16 -0.04 0.95 0.59 1di6A1 VAL 181 H 0.04 0.50 0.07 -0.55 8.24 8.29 1di6A1 VAL 181 HA 0.17 0.08 0.53 -0.75 4.13 4.16 1di6A1 VAL 181 HB 0.36 0.11 -0.20 -0.04 2.12 2.34 1di6A1 VAL 181 HG13 0.29 -0.03 -0.18 -0.04 0.97 1.02 1di6A1 VAL 181 HG23 0.34 0.00 -0.12 -0.04 0.95 1.13 1di6A1 ALA 182 H 0.21 0.13 0.09 -0.55 8.40 8.28 1di6A1 ALA 182 HA 0.07 0.09 0.62 -0.75 4.34 4.37 1di6A1 ALA 182 HB3 0.08 0.01 0.04 -0.04 1.41 1.49 1di6A1 ALA 183 H 0.04 0.14 0.13 -0.55 8.40 8.16 1di6A1 ALA 183 HA 0.15 0.20 0.58 -0.75 4.34 4.51 1di6A1 ALA 183 HB3 0.03 -0.01 0.12 -0.04 1.41 1.52 1di6A1 PHE 184 H 0.30 0.49 0.31 -0.55 8.34 8.89 1di6A1 PHE 184 HA -0.05 0.04 0.51 -0.75 4.62 4.37 1di6A1 PHE 184 HB2 -0.08 0.00 0.12 -0.04 3.15 3.15 1di6A1 PHE 184 HB3 -0.12 0.00 -0.10 -0.04 3.06 2.80 1di6A1 PHE 184 HD2 -0.07 0.09 -0.04 -0.04 7.28 7.21 1di6A1 PHE 184 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1di6A1 PHE 184 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 1di6A1 ARG 185 H -0.13 0.25 0.24 -0.55 8.46 8.26 1di6A1 ARG 185 HA -0.47 0.15 0.70 -0.75 4.34 3.97 1di6A1 ARG 185 HB2 -0.10 -0.03 -0.07 -0.04 1.90 1.66 1di6A1 ARG 185 HB3 -0.17 0.05 -0.19 -0.04 1.80 1.44 1di6A1 ARG 185 HG2 -0.06 -0.02 -0.03 -0.04 1.67 1.52 1di6A1 ARG 185 HG3 -0.06 0.03 -0.44 -0.04 1.67 1.16 1di6A1 ARG 185 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.01 1di6A1 ARG 185 HD3 0.07 0.08 -0.33 -0.04 3.22 3.00 1di6A1 PRO 186 HA -0.09 0.12 0.47 -0.51 4.44 4.43 1di6A1 PRO 186 HB2 -0.06 -0.08 0.06 -0.04 2.28 2.16 1di6A1 PRO 186 HB3 -0.09 0.07 0.08 -0.04 2.02 2.04 1di6A1 PRO 186 HG2 -0.15 -0.03 -0.00 -0.04 2.03 1.80 1di6A1 PRO 186 HG3 -0.21 0.10 0.04 -0.04 2.03 1.92 1di6A1 PRO 186 HD2 -1.00 0.17 0.18 -0.04 3.68 2.99 1di6A1 PRO 186 HD3 -0.97 0.19 0.13 -0.04 3.65 2.96 1di6A1 LYS 187 H -0.04 0.13 0.17 -0.55 8.42 8.14 1di6A1 LYS 187 HA -0.02 0.12 0.35 -0.75 4.32 4.02 1di6A1 SER 188 H -0.00 0.00 -0.18 -0.55 8.46 7.73 1di6A1 SER 188 HA 0.02 0.06 0.27 -0.75 4.49 4.09 1di6A1 ALA 189 H -0.01 0.38 -0.40 -0.55 8.40 7.82 1di6A1 ALA 189 HA 0.12 0.19 0.85 -0.75 4.34 4.75 1di6A1 ALA 189 HB3 0.12 -0.01 0.01 -0.04 1.41 1.50 1di6A1 ARG 190 H 0.02 0.30 -0.09 -0.55 8.46 8.14 1di6A1 ARG 190 HA 0.14 0.04 0.52 -0.75 4.34 4.28 1di6A1 ARG 190 HB2 -0.00 0.01 0.02 -0.04 1.90 1.89 1di6A1 ARG 190 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1di6A1 ARG 190 HG2 0.03 0.14 -0.09 -0.04 1.67 1.71 1di6A1 ARG 190 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 1di6A1 ARG 190 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1di6A1 ARG 190 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1di6A1 ARG 191 H 0.12 0.11 0.07 -0.55 8.46 8.21 1di6A1 ARG 191 HA -0.07 0.23 0.53 -0.75 4.34 4.27 1di6A1 ARG 191 HB2 -0.42 0.00 0.09 -0.04 1.90 1.53 1di6A1 ARG 191 HB3 -0.23 -0.02 0.06 -0.04 1.80 1.57 1di6A1 ARG 191 HG2 -0.21 -0.00 -0.05 -0.04 1.67 1.37 1di6A1 ARG 191 HG3 -0.29 0.10 -0.13 -0.04 1.67 1.31 1di6A1 ARG 191 HD2 -1.80 0.00 0.01 -0.04 3.22 1.39 1di6A1 ARG 191 HD3 -0.47 -0.04 0.01 -0.04 3.22 2.68