============================================================================= 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 9 1.040 25.115 -41.893 -30.290 -99.200 -91.000 TRP6 9 1.020 25.353 -40.838 -28.188 -99.200 -91.000 TYR 15 0.840 17.631 -22.807 -40.412 -99.200 -91.000 HIS 32 0.900 32.823 -49.716 -41.705 -99.200 -91.000 TYR 38 0.840 14.166 -39.861 -39.742 -99.200 -91.000 TYR 39 0.840 14.677 -33.235 -45.054 -99.200 -91.000 TYR 48 0.840 22.789 -37.756 -46.488 -99.200 -91.000 HIS 59 0.900 35.059 -32.236 -34.539 -99.200 -91.000 PHE 62 1.000 23.699 -32.674 -39.372 -99.200 -91.000 HIS 73 0.900 22.688 -24.487 -47.532 -99.200 -91.000 PHE 77 1.000 19.285 -30.865 -41.032 -99.200 -91.000 HIS 91 0.900 22.988 -32.166 -30.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ii8H1 SER 1 HA 0.01 -0.04 0.10 -0.75 4.49 3.80 2ii8H1 SER 1 HB2 0.00 -0.02 0.13 -0.04 3.95 4.03 2ii8H1 SER 1 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 2ii8H1 LEU 2 H 0.01 0.23 0.07 -0.55 8.37 8.13 2ii8H1 LEU 2 HA 0.01 0.10 0.80 -0.75 4.35 4.52 2ii8H1 LEU 2 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 2ii8H1 LEU 2 HB3 0.01 0.15 0.12 -0.04 1.64 1.88 2ii8H1 LEU 2 HG 0.02 -0.06 -0.16 -0.04 1.64 1.39 2ii8H1 LEU 2 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2ii8H1 LEU 2 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2ii8H1 SER 3 H 0.02 0.26 0.08 -0.55 8.46 8.27 2ii8H1 SER 3 HA 0.02 0.18 0.96 -0.75 4.49 4.90 2ii8H1 SER 3 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 2ii8H1 SER 3 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 2ii8H1 ILE 4 H 0.04 0.29 -0.03 -0.55 8.25 8.01 2ii8H1 ILE 4 HA 0.05 0.19 0.94 -0.75 4.18 4.61 2ii8H1 ILE 4 HB 0.06 -0.03 -0.09 -0.04 1.89 1.78 2ii8H1 ILE 4 HG12 0.03 0.06 -0.25 -0.04 1.49 1.29 2ii8H1 ILE 4 HG13 0.03 -0.11 -0.42 -0.04 1.21 0.67 2ii8H1 ILE 4 HG23 0.06 0.00 -0.05 -0.04 0.93 0.91 2ii8H1 ILE 4 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 2ii8H1 GLY 5 H 0.10 0.18 0.13 -0.55 8.43 8.29 2ii8H1 GLY 5 HA2 0.32 -0.03 0.27 -0.51 4.01 4.06 2ii8H1 GLY 5 HA3 0.30 0.30 0.49 -0.51 4.01 4.59 2ii8H1 ARG 6 H 0.48 0.66 0.39 -0.55 8.46 9.43 2ii8H1 ARG 6 HA 0.01 0.15 0.61 -0.75 4.34 4.36 2ii8H1 ARG 6 HB2 -0.23 -0.12 0.21 -0.04 1.90 1.72 2ii8H1 ARG 6 HB3 -0.20 0.10 -0.05 -0.04 1.80 1.61 2ii8H1 ARG 6 HG2 -0.88 -0.05 0.01 -0.04 1.67 0.70 2ii8H1 ARG 6 HG3 -1.07 0.04 -0.14 -0.04 1.67 0.46 2ii8H1 ARG 6 HD2 -0.47 -0.02 0.06 -0.04 3.22 2.75 2ii8H1 ARG 6 HD3 -0.58 -0.03 -0.01 -0.04 3.22 2.56 2ii8H1 THR 7 H -0.05 0.15 0.15 -0.55 8.28 7.98 2ii8H1 THR 7 HA 0.12 0.20 0.52 -0.75 4.39 4.48 2ii8H1 THR 7 HB 0.04 0.22 0.15 -0.04 4.32 4.69 2ii8H1 THR 7 HG23 0.03 -0.01 -0.43 -0.04 1.22 0.78 2ii8H1 CYS 8 H -0.18 0.07 -0.03 -0.55 8.50 7.81 2ii8H1 CYS 8 HA 0.11 0.41 0.92 -0.75 4.58 5.26 2ii8H1 CYS 8 HB2 -0.00 0.03 -0.12 -0.04 2.97 2.83 2ii8H1 CYS 8 HB3 -0.08 -0.06 0.06 -0.04 2.97 2.85 2ii8H1 TRP 9 H 0.28 0.69 0.32 -0.55 7.97 8.72 2ii8H1 TRP 9 HA 0.02 0.13 0.86 -0.75 4.62 4.87 2ii8H1 TRP 9 HB2 0.03 -0.01 -0.01 -0.04 3.23 3.21 2ii8H1 TRP 9 HB3 0.03 0.02 -0.08 -0.04 3.23 3.16 2ii8H1 TRP 9 HD1 0.02 0.09 -0.33 -0.04 7.22 6.96 2ii8H1 TRP 9 HE1 0.01 0.34 0.06 -0.04 10.20 10.57 2ii8H1 TRP 9 HE3 0.04 0.01 0.07 -0.04 7.59 7.67 2ii8H1 TRP 9 HZ2 0.01 0.02 0.27 -0.04 7.44 7.70 2ii8H1 TRP 9 HZ3 0.02 0.00 0.10 -0.04 7.13 7.22 2ii8H1 TRP 9 HH2 0.01 -0.01 0.09 -0.04 7.19 7.24 2ii8H1 ALA 10 H 0.19 0.24 0.18 -0.55 8.40 8.46 2ii8H1 ALA 10 HA 0.10 0.30 1.09 -0.75 4.34 5.07 2ii8H1 ALA 10 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.35 2ii8H1 ILE 11 H 0.04 0.62 0.25 -0.55 8.25 8.62 2ii8H1 ILE 11 HA -0.14 0.09 0.89 -0.75 4.18 4.27 2ii8H1 ILE 11 HB -0.02 -0.03 0.19 -0.04 1.89 1.99 2ii8H1 ILE 11 HG12 -0.20 0.04 -0.11 -0.04 1.49 1.18 2ii8H1 ILE 11 HG13 0.05 -0.07 -0.32 -0.04 1.21 0.83 2ii8H1 ILE 11 HG23 -0.51 0.03 0.03 -0.04 0.93 0.44 2ii8H1 ILE 11 HD13 0.01 0.00 -0.13 -0.04 0.88 0.73 2ii8H1 ALA 12 H -0.08 0.16 0.12 -0.55 8.40 8.05 2ii8H1 ALA 12 HA -0.08 0.08 0.47 -0.75 4.34 4.05 2ii8H1 ALA 12 HB3 -0.05 0.00 0.07 -0.04 1.41 1.40 2ii8H1 GLU 13 H -0.16 0.03 -0.13 -0.55 8.60 7.80 2ii8H1 GLU 13 HA -0.18 0.27 1.00 -0.75 4.29 4.63 2ii8H1 GLU 13 HB2 -0.08 -0.01 -0.02 -0.04 2.09 1.93 2ii8H1 GLU 13 HB3 -0.09 -0.07 0.06 -0.04 1.99 1.85 2ii8H1 GLU 13 HG2 -0.07 -0.04 -0.06 -0.04 2.34 2.13 2ii8H1 GLU 13 HG3 -0.11 -0.02 -0.26 -0.04 2.34 1.91 2ii8H1 GLY 14 H -0.46 0.43 0.32 -0.55 8.43 8.18 2ii8H1 GLY 14 HA2 -0.57 0.07 0.33 -0.51 4.01 3.34 2ii8H1 GLY 14 HA3 -1.78 0.02 0.27 -0.51 4.01 2.01 2ii8H1 TYR 15 H -0.30 0.30 0.04 -0.55 8.29 7.77 2ii8H1 TYR 15 HA -0.09 0.32 0.48 -0.75 4.56 4.51 2ii8H1 TYR 15 HB2 -0.16 0.12 -0.09 -0.04 3.06 2.89 2ii8H1 TYR 15 HB3 -0.11 -0.04 -0.09 -0.04 2.98 2.70 2ii8H1 TYR 15 HD2 -0.01 0.02 -0.36 -0.04 7.15 6.75 2ii8H1 TYR 15 HE2 0.02 0.02 -0.25 -0.04 6.85 6.61 2ii8H1 ILE 16 H -0.25 0.29 -0.02 -0.55 8.25 7.71 2ii8H1 ILE 16 HA -0.12 0.24 -4.05 -0.75 4.18 -0.51 2ii8H1 ILE 16 HB -0.45 0.03 0.28 -0.04 1.89 1.71 2ii8H1 ILE 16 HG12 -0.01 -0.04 0.18 -0.04 1.49 1.57 2ii8H1 ILE 16 HG13 0.14 -0.09 -0.14 -0.04 1.21 1.07 2ii8H1 ILE 16 HG23 -0.50 0.03 -0.29 -0.04 0.93 0.12 2ii8H1 ILE 16 HD13 -0.17 0.04 -0.14 -0.04 0.88 0.56 2ii8H1 PRO 17 HA -0.02 0.08 0.37 -0.51 4.44 4.36 2ii8H1 PRO 17 HB2 0.11 0.03 0.01 -0.04 2.28 2.39 2ii8H1 PRO 17 HB3 0.23 0.03 0.09 -0.04 2.02 2.34 2ii8H1 PRO 17 HG2 0.06 0.02 0.14 -0.04 2.03 2.20 2ii8H1 PRO 17 HG3 0.09 0.05 0.13 -0.04 2.03 2.25 2ii8H1 PRO 17 HD2 -0.03 0.08 0.77 -0.04 3.68 4.46 2ii8H1 PRO 17 HD3 0.08 0.25 0.32 -0.04 3.65 4.25 2ii8H1 PRO 18 HA 0.07 0.06 -0.02 -0.51 4.44 4.04 2ii8H1 PRO 18 HB2 0.05 0.03 0.07 -0.04 2.28 2.40 2ii8H1 PRO 18 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 2ii8H1 PRO 18 HG2 0.09 0.03 0.06 -0.04 2.03 2.17 2ii8H1 PRO 18 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 2ii8H1 PRO 18 HD2 0.13 0.11 0.10 -0.04 3.68 3.98 2ii8H1 PRO 18 HD3 0.19 0.10 0.20 -0.04 3.65 4.10 2ii8H1 GLU 31 HA 0.22 -0.04 0.31 -0.75 4.29 4.03 2ii8H1 GLU 31 HB2 0.07 -0.05 0.06 -0.04 2.09 2.13 2ii8H1 GLU 31 HB3 0.08 -0.01 0.06 -0.04 1.99 2.08 2ii8H1 GLU 31 HG2 0.06 0.01 0.07 -0.04 2.34 2.44 2ii8H1 GLU 31 HG3 0.08 0.08 0.13 -0.04 2.34 2.59 2ii8H1 THR 32 H 0.07 0.14 0.16 -0.55 8.28 8.10 2ii8H1 THR 32 HA -0.14 0.32 1.04 -0.75 4.39 4.86 2ii8H1 THR 32 HB -0.05 -0.07 0.06 -0.04 4.32 4.22 2ii8H1 THR 32 HG23 -0.08 -0.00 -0.31 -0.04 1.22 0.79 2ii8H1 VAL 33 H -0.35 0.65 0.33 -0.55 8.24 8.32 2ii8H1 VAL 33 HA -0.12 0.21 0.94 -0.75 4.13 4.41 2ii8H1 VAL 33 HB -0.26 -0.06 0.09 -0.04 2.12 1.86 2ii8H1 VAL 33 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 2ii8H1 VAL 33 HG23 -0.52 0.02 -0.05 -0.04 0.95 0.35 2ii8H1 CYS 34 H -0.20 0.70 0.33 -0.55 8.50 8.78 2ii8H1 CYS 34 HA -0.31 0.17 1.07 -0.75 4.58 4.76 2ii8H1 CYS 34 HB2 -0.27 -0.03 0.12 -0.04 2.97 2.75 2ii8H1 CYS 34 HB3 -0.36 0.02 -0.04 -0.04 2.97 2.54 2ii8H1 ILE 35 H -0.06 0.67 0.36 -0.55 8.25 8.66 2ii8H1 ILE 35 HA -0.19 0.30 1.09 -0.75 4.18 4.62 2ii8H1 ILE 35 HB -0.05 -0.00 0.08 -0.04 1.89 1.88 2ii8H1 ILE 35 HG12 -0.18 0.01 -0.19 -0.04 1.49 1.09 2ii8H1 ILE 35 HG13 -0.14 -0.08 -0.49 -0.04 1.21 0.47 2ii8H1 ILE 35 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2ii8H1 ILE 35 HD13 -0.07 -0.00 -0.18 -0.04 0.88 0.60 2ii8H1 LEU 36 H -0.12 0.75 0.40 -0.55 8.37 8.85 2ii8H1 LEU 36 HA -0.02 0.20 0.94 -0.75 4.35 4.72 2ii8H1 LEU 36 HB2 -0.03 -0.00 -0.02 -0.04 1.64 1.54 2ii8H1 LEU 36 HB3 -0.05 -0.04 0.15 -0.04 1.64 1.66 2ii8H1 LEU 36 HG -0.00 -0.11 -0.40 -0.04 1.64 1.09 2ii8H1 LEU 36 HD13 -0.00 0.04 -0.23 -0.04 0.93 0.70 2ii8H1 LEU 36 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 2ii8H1 ASN 37 H -0.00 0.90 0.22 -0.55 8.53 9.10 2ii8H1 ASN 37 HA 0.02 0.15 0.94 -0.75 4.76 5.11 2ii8H1 ASN 37 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 2ii8H1 ASN 37 HB3 0.01 0.22 0.17 -0.04 2.79 3.15 2ii8H1 ASN 37 HD21 -0.00 0.47 -0.00 -0.04 7.03 7.45 2ii8H1 ASN 37 HD22 0.01 0.31 -0.19 -0.04 7.74 7.83 2ii8H1 ALA 38 H 0.02 0.24 0.03 -0.55 8.40 8.15 2ii8H1 ALA 38 HA 0.01 0.13 0.72 -0.75 4.34 4.44 2ii8H1 ALA 38 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 2ii8H1 GLY 39 H 0.01 0.01 -0.22 -0.55 8.43 7.70 2ii8H1 GLY 39 HA2 0.01 0.31 0.60 -0.51 4.01 4.42 2ii8H1 GLY 39 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 2ii8H1 ASP 40 H 0.00 0.15 0.17 -0.55 8.40 8.18 2ii8H1 ASP 40 HA 0.00 0.18 0.44 -0.75 4.63 4.49 2ii8H1 ASP 40 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 2ii8H1 ASP 40 HB3 0.00 -0.01 0.13 -0.04 2.70 2.78 2ii8H1 GLU 41 H -0.01 0.12 -0.21 -0.55 8.60 7.96 2ii8H1 GLU 41 HA -0.02 0.14 0.88 -0.75 4.29 4.54 2ii8H1 GLU 41 HB2 -0.02 -0.01 -0.07 -0.04 2.09 1.95 2ii8H1 GLU 41 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.90 2ii8H1 GLU 41 HG2 -0.10 0.28 -0.16 -0.04 2.34 2.32 2ii8H1 GLU 41 HG3 -0.05 -0.05 0.06 -0.04 2.34 2.27 2ii8H1 ASP 42 H -0.03 0.13 0.13 -0.55 8.40 8.08 2ii8H1 ASP 42 HA -0.00 0.03 0.38 -0.75 4.63 4.29 2ii8H1 ASP 42 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.67 2ii8H1 ASP 42 HB3 0.08 0.07 -0.25 -0.04 2.70 2.56 2ii8H1 ALA 43 H 0.01 0.73 0.23 -0.55 8.40 8.82 2ii8H1 ALA 43 HA -0.07 0.04 0.59 -0.75 4.34 4.14 2ii8H1 ALA 43 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 2ii8H1 HIS 44 H -0.05 0.11 0.19 -0.55 8.41 8.11 2ii8H1 HIS 44 HA 0.02 0.17 0.84 -0.75 4.63 4.91 2ii8H1 HIS 44 HB2 0.03 -0.06 0.20 -0.04 3.26 3.39 2ii8H1 HIS 44 HB3 0.02 0.07 0.04 -0.04 3.20 3.28 2ii8H1 HIS 44 HD2 0.02 0.00 -0.01 -0.04 6.97 6.93 2ii8H1 HIS 44 HE1 0.01 -0.04 -0.16 -0.04 7.75 7.52 2ii8H1 VAL 45 H 0.11 0.83 0.40 -0.55 8.24 9.03 2ii8H1 VAL 45 HA 0.09 0.29 0.74 -0.75 4.13 4.50 2ii8H1 VAL 45 HB 0.05 0.01 0.01 -0.04 2.12 2.15 2ii8H1 VAL 45 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.76 2ii8H1 VAL 45 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.74 2ii8H1 GLU 46 H 0.09 0.63 0.40 -0.55 8.60 9.18 2ii8H1 GLU 46 HA 0.09 0.33 0.90 -0.75 4.29 4.86 2ii8H1 GLU 46 HB2 0.08 -0.06 0.08 -0.04 2.09 2.16 2ii8H1 GLU 46 HB3 0.08 -0.02 -0.06 -0.04 1.99 1.94 2ii8H1 GLU 46 HG2 0.06 0.08 -0.17 -0.04 2.34 2.27 2ii8H1 GLU 46 HG3 0.08 0.02 -0.38 -0.04 2.34 2.02 2ii8H1 ILE 47 H 0.16 0.65 0.35 -0.55 8.25 8.87 2ii8H1 ILE 47 HA 0.15 0.33 1.16 -0.75 4.18 5.06 2ii8H1 ILE 47 HB 0.14 -0.02 0.12 -0.04 1.89 2.09 2ii8H1 ILE 47 HG12 0.08 -0.00 -0.12 -0.04 1.49 1.41 2ii8H1 ILE 47 HG13 0.08 -0.01 -0.25 -0.04 1.21 0.99 2ii8H1 ILE 47 HG23 0.15 -0.00 -0.16 -0.04 0.93 0.88 2ii8H1 ILE 47 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.65 2ii8H1 THR 48 H 0.18 0.63 0.42 -0.55 8.28 8.96 2ii8H1 THR 48 HA 0.14 0.28 0.96 -0.75 4.39 5.02 2ii8H1 THR 48 HB 0.25 -0.09 0.10 -0.04 4.32 4.54 2ii8H1 THR 48 HG23 -0.25 0.01 -0.22 -0.04 1.22 0.72 2ii8H1 ILE 49 H 0.04 0.67 0.33 -0.55 8.25 8.74 2ii8H1 ILE 49 HA 0.02 0.28 1.01 -0.75 4.18 4.74 2ii8H1 ILE 49 HB -0.06 -0.03 0.18 -0.04 1.89 1.94 2ii8H1 ILE 49 HG12 -0.02 -0.05 -0.17 -0.04 1.49 1.21 2ii8H1 ILE 49 HG13 -0.36 0.03 -0.06 -0.04 1.21 0.78 2ii8H1 ILE 49 HG23 -0.65 0.01 -0.05 -0.04 0.93 0.20 2ii8H1 ILE 49 HD13 -0.15 -0.00 -0.11 -0.04 0.88 0.58 2ii8H1 TYR 50 H 0.09 0.75 0.37 -0.55 8.29 8.95 2ii8H1 TYR 50 HA -0.06 0.14 0.90 -0.75 4.56 4.79 2ii8H1 TYR 50 HB2 -0.05 -0.05 -0.03 -0.04 3.06 2.89 2ii8H1 TYR 50 HB3 -0.02 0.08 -0.03 -0.04 2.98 2.97 2ii8H1 TYR 50 HD2 0.01 0.05 -0.19 -0.04 7.15 6.98 2ii8H1 TYR 50 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.72 2ii8H1 TYR 51 H 0.18 0.29 0.17 -0.55 8.29 8.37 2ii8H1 TYR 51 HA 0.12 0.27 0.88 -0.75 4.56 5.08 2ii8H1 TYR 51 HB2 0.04 0.11 0.01 -0.04 3.06 3.18 2ii8H1 TYR 51 HB3 0.06 -0.14 0.12 -0.04 2.98 2.97 2ii8H1 TYR 51 HD2 0.04 0.13 -0.12 -0.04 7.15 7.16 2ii8H1 TYR 51 HE2 -0.02 0.02 -0.13 -0.04 6.85 6.68 2ii8H1 SER 52 H 0.22 0.23 0.17 -0.55 8.46 8.53 2ii8H1 SER 52 HA 0.10 0.16 0.67 -0.75 4.49 4.66 2ii8H1 SER 52 HB2 0.06 -0.00 0.09 -0.04 3.95 4.06 2ii8H1 SER 52 HB3 0.08 0.02 0.09 -0.04 3.93 4.08 2ii8H1 ASP 53 H 0.15 -0.02 -0.15 -0.55 8.40 7.84 2ii8H1 ASP 53 HA 0.06 0.23 0.84 -0.75 4.63 5.00 2ii8H1 ASP 53 HB2 0.03 0.01 0.12 -0.04 2.71 2.82 2ii8H1 ASP 53 HB3 0.04 0.02 -0.21 -0.04 2.70 2.52 2ii8H1 LYS 54 H 0.13 0.22 0.01 -0.55 8.42 8.22 2ii8H1 LYS 54 HA 0.03 0.11 0.52 -0.75 4.32 4.23 2ii8H1 LYS 54 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 2ii8H1 LYS 54 HB3 -0.04 0.08 -0.03 -0.04 1.79 1.75 2ii8H1 LYS 54 HG2 -0.12 -0.19 -0.14 -0.04 1.46 0.98 2ii8H1 LYS 54 HG3 -0.02 0.12 -0.17 -0.04 1.46 1.35 2ii8H1 LYS 54 HD2 -0.56 0.06 -0.08 -0.04 1.69 1.06 2ii8H1 LYS 54 HD3 -0.18 0.01 -0.04 -0.04 1.68 1.42 2ii8H1 LYS 54 HE2 -0.22 0.01 -0.04 -0.04 2.99 2.70 2ii8H1 LYS 54 HE3 -0.20 -0.05 -0.09 -0.04 2.99 2.61 2ii8H1 GLU 55 H 0.02 0.08 0.10 -0.55 8.60 8.26 2ii8H1 GLU 55 HA 0.04 0.07 0.50 -0.75 4.29 4.16 2ii8H1 GLU 55 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 2ii8H1 GLU 55 HB3 0.00 0.13 0.09 -0.04 1.99 2.17 2ii8H1 GLU 55 HG2 0.02 -0.06 0.06 -0.04 2.34 2.31 2ii8H1 GLU 55 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2ii8H1 PRO 56 HA -0.09 0.20 0.67 -0.51 4.44 4.71 2ii8H1 PRO 56 HB2 -0.56 0.00 -0.05 -0.04 2.28 1.63 2ii8H1 PRO 56 HB3 -1.22 -0.04 0.09 -0.04 2.02 0.81 2ii8H1 PRO 56 HG2 -0.16 0.02 0.02 -0.04 2.03 1.87 2ii8H1 PRO 56 HG3 -0.25 0.00 0.03 -0.04 2.03 1.77 2ii8H1 PRO 56 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 2ii8H1 PRO 56 HD3 -0.01 0.11 0.20 -0.04 3.65 3.91 2ii8H1 VAL 57 H -0.03 0.53 0.36 -0.55 8.24 8.55 2ii8H1 VAL 57 HA -0.01 0.18 0.94 -0.75 4.13 4.49 2ii8H1 VAL 57 HB 0.23 -0.04 0.08 -0.04 2.12 2.35 2ii8H1 VAL 57 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 2ii8H1 VAL 57 HG23 0.13 0.03 -0.14 -0.04 0.95 0.93 2ii8H1 GLY 58 H -0.08 0.37 0.22 -0.55 8.43 8.40 2ii8H1 GLY 58 HA2 -0.34 0.06 0.18 -0.51 4.01 3.39 2ii8H1 GLY 58 HA3 0.03 0.16 0.85 -0.51 4.01 4.54 2ii8H1 PRO 59 HA 0.05 0.25 0.47 -0.51 4.44 4.71 2ii8H1 PRO 59 HB2 0.03 0.04 -0.14 -0.04 2.28 2.17 2ii8H1 PRO 59 HB3 0.04 0.00 -0.02 -0.04 2.02 2.00 2ii8H1 PRO 59 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 2ii8H1 PRO 59 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 2ii8H1 PRO 59 HD2 -0.05 0.09 0.29 -0.04 3.68 3.96 2ii8H1 PRO 59 HD3 -0.02 0.08 0.24 -0.04 3.65 3.91 2ii8H1 TYR 60 H 0.30 0.66 0.42 -0.55 8.29 9.12 2ii8H1 TYR 60 HA 0.01 0.36 1.01 -0.75 4.56 5.18 2ii8H1 TYR 60 HB2 0.03 -0.11 0.21 -0.04 3.06 3.15 2ii8H1 TYR 60 HB3 0.01 0.00 0.04 -0.04 2.98 3.00 2ii8H1 TYR 60 HD2 0.01 0.06 0.01 -0.04 7.15 7.19 2ii8H1 TYR 60 HE2 -0.01 0.15 -0.29 -0.04 6.85 6.66 2ii8H1 ARG 61 H 0.06 0.24 0.22 -0.55 8.46 8.42 2ii8H1 ARG 61 HA 0.06 0.35 0.89 -0.75 4.34 4.90 2ii8H1 ARG 61 HB2 0.01 -0.03 0.13 -0.04 1.90 1.96 2ii8H1 ARG 61 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 2ii8H1 ARG 61 HG2 0.02 0.03 -0.11 -0.04 1.67 1.57 2ii8H1 ARG 61 HG3 0.00 0.11 -0.13 -0.04 1.67 1.61 2ii8H1 ARG 61 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2ii8H1 ARG 61 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2ii8H1 LEU 62 H 0.05 0.64 0.36 -0.55 8.37 8.88 2ii8H1 LEU 62 HA 0.02 0.06 0.34 -0.75 4.35 4.02 2ii8H1 LEU 62 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 2ii8H1 LEU 62 HB3 0.03 0.13 0.04 -0.04 1.64 1.79 2ii8H1 LEU 62 HG 0.04 -0.01 -0.15 -0.04 1.64 1.48 2ii8H1 LEU 62 HD13 0.01 -0.01 -0.35 -0.04 0.93 0.54 2ii8H1 LEU 62 HD23 -0.00 0.00 -0.21 -0.04 0.89 0.63 2ii8H1 THR 63 H 0.03 0.25 0.18 -0.55 8.28 8.18 2ii8H1 THR 63 HA 0.12 0.34 1.11 -0.75 4.39 5.20 2ii8H1 THR 63 HB 0.04 -0.02 0.08 -0.04 4.32 4.37 2ii8H1 THR 63 HG23 0.13 0.00 -0.22 -0.04 1.22 1.09 2ii8H1 VAL 64 H 0.07 0.58 0.24 -0.55 8.24 8.58 2ii8H1 VAL 64 HA 0.02 0.24 0.69 -0.75 4.13 4.33 2ii8H1 VAL 64 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 2ii8H1 VAL 64 HG13 0.01 0.04 -0.28 -0.04 0.97 0.70 2ii8H1 VAL 64 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 2ii8H1 PRO 65 HA 0.03 -0.09 0.24 -0.51 4.44 4.10 2ii8H1 PRO 65 HB2 0.01 0.15 -0.12 -0.04 2.28 2.28 2ii8H1 PRO 65 HB3 0.02 -0.00 0.03 -0.04 2.02 2.02 2ii8H1 PRO 65 HG2 0.01 0.05 0.00 -0.04 2.03 2.06 2ii8H1 PRO 65 HG3 0.02 -0.01 -0.03 -0.04 2.03 1.98 2ii8H1 PRO 65 HD2 0.01 0.13 0.02 -0.04 3.68 3.80 2ii8H1 PRO 65 HD3 0.02 0.24 -0.03 -0.04 3.65 3.84 2ii8H1 ALA 66 H 0.01 -0.04 -0.02 -0.55 8.40 7.81 2ii8H1 ALA 66 HA 0.00 0.12 0.23 -0.75 4.34 3.94 2ii8H1 ALA 66 HB3 0.00 -0.03 -0.19 -0.04 1.41 1.16 2ii8H1 ARG 67 H 0.01 0.20 0.11 -0.55 8.46 8.22 2ii8H1 ARG 67 HA 0.00 0.03 0.45 -0.75 4.34 4.07 2ii8H1 ARG 67 HB2 0.00 0.09 -0.12 -0.04 1.90 1.84 2ii8H1 ARG 67 HB3 0.00 -0.09 0.17 -0.04 1.80 1.84 2ii8H1 ARG 67 HG2 0.00 0.11 -0.10 -0.04 1.67 1.64 2ii8H1 ARG 67 HG3 0.00 0.05 -0.30 -0.04 1.67 1.38 2ii8H1 ARG 67 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2ii8H1 ARG 67 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 2ii8H1 ARG 68 H 0.00 0.42 0.03 -0.55 8.46 8.37 2ii8H1 ARG 68 HA -0.00 0.10 0.84 -0.75 4.34 4.52 2ii8H1 ARG 68 HB2 0.01 0.10 -0.17 -0.04 1.90 1.79 2ii8H1 ARG 68 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 2ii8H1 ARG 68 HG2 0.00 0.23 -0.45 -0.04 1.67 1.42 2ii8H1 ARG 68 HG3 0.00 -0.11 -0.08 -0.04 1.67 1.44 2ii8H1 ARG 68 HD2 -0.01 -0.10 0.07 -0.04 3.22 3.14 2ii8H1 ARG 68 HD3 -0.00 0.27 0.13 -0.04 3.22 3.57 2ii8H1 THR 69 H -0.00 0.16 0.19 -0.55 8.28 8.08 2ii8H1 THR 69 HA 0.01 0.26 1.05 -0.75 4.39 4.95 2ii8H1 THR 69 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 2ii8H1 THR 69 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 2ii8H1 LYS 70 H 0.06 0.57 0.34 -0.55 8.42 8.84 2ii8H1 LYS 70 HA 0.02 0.09 0.71 -0.75 4.32 4.39 2ii8H1 LYS 70 HB2 0.01 0.06 -0.19 -0.04 1.87 1.71 2ii8H1 LYS 70 HB3 0.00 -0.06 -0.01 -0.04 1.79 1.68 2ii8H1 LYS 70 HG2 0.00 0.01 -0.22 -0.04 1.46 1.21 2ii8H1 LYS 70 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 2ii8H1 LYS 70 HD2 0.01 0.09 0.07 -0.04 1.69 1.82 2ii8H1 LYS 70 HD3 0.00 -0.08 -0.08 -0.04 1.68 1.49 2ii8H1 LYS 70 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2ii8H1 LYS 70 HE3 -0.00 -0.02 0.07 -0.04 2.99 3.00 2ii8H1 HIS 71 H 0.10 0.18 0.16 -0.55 8.41 8.30 2ii8H1 HIS 71 HA -0.08 0.24 1.10 -0.75 4.63 5.14 2ii8H1 HIS 71 HB2 -0.04 -0.01 0.16 -0.04 3.26 3.33 2ii8H1 HIS 71 HB3 -0.05 0.01 -0.03 -0.04 3.20 3.08 2ii8H1 HIS 71 HD2 -0.03 -0.00 -0.05 -0.04 6.97 6.85 2ii8H1 HIS 71 HE1 -0.04 0.01 -0.10 -0.04 7.75 7.58 2ii8H1 VAL 72 H -0.11 1.04 0.35 -0.55 8.24 8.97 2ii8H1 VAL 72 HA -0.07 0.15 0.89 -0.75 4.13 4.34 2ii8H1 VAL 72 HB -0.25 -0.06 0.13 -0.04 2.12 1.90 2ii8H1 VAL 72 HG13 -0.20 0.00 -0.24 -0.04 0.97 0.49 2ii8H1 VAL 72 HG23 -0.07 0.02 -0.21 -0.04 0.95 0.65 2ii8H1 ARG 73 H -0.06 0.20 0.11 -0.55 8.46 8.16 2ii8H1 ARG 73 HA -0.08 0.23 0.90 -0.75 4.34 4.62 2ii8H1 ARG 73 HB2 -0.01 -0.00 0.15 -0.04 1.90 2.00 2ii8H1 ARG 73 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 2ii8H1 ARG 73 HG2 0.01 0.02 -0.08 -0.04 1.67 1.57 2ii8H1 ARG 73 HG3 0.00 0.01 -0.08 -0.04 1.67 1.56 2ii8H1 ARG 73 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2ii8H1 ARG 73 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 2ii8H1 PHE 74 H 0.02 0.90 0.37 -0.55 8.34 9.07 2ii8H1 PHE 74 HA -0.10 0.04 0.36 -0.75 4.62 4.17 2ii8H1 PHE 74 HB2 0.08 0.06 0.17 -0.04 3.15 3.42 2ii8H1 PHE 74 HB3 -0.04 0.02 -0.02 -0.04 3.06 2.97 2ii8H1 PHE 74 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.17 2ii8H1 PHE 74 HE2 0.01 0.00 -0.14 -0.04 7.38 7.21 2ii8H1 PHE 74 HZ 0.04 -0.04 -0.11 -0.04 7.32 7.17 2ii8H1 ASN 75 H 0.08 0.09 -0.15 -0.55 8.53 8.01 2ii8H1 ASN 75 HA -0.01 0.14 0.45 -0.75 4.76 4.58 2ii8H1 ASN 75 HB2 -0.01 0.00 0.06 -0.04 2.88 2.89 2ii8H1 ASN 75 HB3 0.03 -0.06 -0.00 -0.04 2.79 2.72 2ii8H1 ASN 75 HD21 0.26 -0.01 0.03 -0.04 7.03 7.26 2ii8H1 ASN 75 HD22 0.09 0.06 0.12 -0.04 7.74 7.97 2ii8H1 ASP 76 H 0.01 0.22 -0.45 -0.55 8.40 7.64 2ii8H1 ASP 76 HA 0.03 0.12 0.52 -0.75 4.63 4.54 2ii8H1 ASP 76 HB2 -0.01 0.13 0.09 -0.04 2.71 2.87 2ii8H1 ASP 76 HB3 0.01 -0.02 0.11 -0.04 2.70 2.75 2ii8H1 LEU 77 H -0.01 0.41 -0.37 -0.55 8.37 7.85 2ii8H1 LEU 77 HA 0.05 -0.02 0.57 -0.75 4.35 4.20 2ii8H1 LEU 77 HB2 -0.14 0.31 0.19 -0.04 1.64 1.97 2ii8H1 LEU 77 HB3 -0.31 0.02 -0.07 -0.04 1.64 1.23 2ii8H1 LEU 77 HG -0.36 -0.02 -0.03 -0.04 1.64 1.19 2ii8H1 LEU 77 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 2ii8H1 LEU 77 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.58 2ii8H1 ASN 78 H 0.17 -0.07 0.16 -0.55 8.53 8.25 2ii8H1 ASN 78 HA 0.15 0.19 0.29 -0.75 4.76 4.63 2ii8H1 ASN 78 HB2 0.05 -0.04 -0.02 -0.04 2.88 2.84 2ii8H1 ASN 78 HB3 0.06 0.12 -0.26 -0.04 2.79 2.67 2ii8H1 ASN 78 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 2ii8H1 ASN 78 HD22 0.04 0.06 -0.20 -0.04 7.74 7.60 2ii8H1 ASP 79 H 0.16 0.01 0.12 -0.55 8.40 8.13 2ii8H1 ASP 79 HA -0.05 0.22 0.76 -0.75 4.63 4.81 2ii8H1 ASP 79 HB2 0.00 0.02 -0.06 -0.04 2.71 2.63 2ii8H1 ASP 79 HB3 0.01 -0.03 0.19 -0.04 2.70 2.84 2ii8H1 PRO 80 HA -0.12 0.02 0.33 -0.51 4.44 4.15 2ii8H1 PRO 80 HB2 -0.13 0.03 -0.03 -0.04 2.28 2.10 2ii8H1 PRO 80 HB3 -0.16 0.02 0.04 -0.04 2.02 1.88 2ii8H1 PRO 80 HG2 -0.35 0.04 -0.08 -0.04 2.03 1.61 2ii8H1 PRO 80 HG3 -0.30 0.01 -0.05 -0.04 2.03 1.65 2ii8H1 PRO 80 HD2 -1.97 0.07 -0.23 -0.04 3.68 1.50 2ii8H1 PRO 80 HD3 -0.65 0.25 0.23 -0.04 3.65 3.44 2ii8H1 ALA 81 H -0.05 0.21 -0.27 -0.55 8.40 7.74 2ii8H1 ALA 81 HA 0.03 0.16 0.63 -0.75 4.34 4.40 2ii8H1 ALA 81 HB3 0.02 0.01 -0.09 -0.04 1.41 1.30 2ii8H1 PRO 82 HA 0.09 0.38 0.69 -0.51 4.44 5.09 2ii8H1 PRO 82 HB2 0.05 -0.04 -0.10 -0.04 2.28 2.15 2ii8H1 PRO 82 HB3 0.06 0.09 0.11 -0.04 2.02 2.25 2ii8H1 PRO 82 HG2 0.03 -0.03 0.07 -0.04 2.03 2.05 2ii8H1 PRO 82 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 2ii8H1 PRO 82 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 2ii8H1 PRO 82 HD3 0.03 0.18 0.22 -0.04 3.65 4.04 2ii8H1 ILE 83 H -0.01 0.23 0.13 -0.55 8.25 8.05 2ii8H1 ILE 83 HA -0.00 0.13 0.67 -0.75 4.18 4.23 2ii8H1 ILE 83 HB -0.23 -0.03 0.04 -0.04 1.89 1.63 2ii8H1 ILE 83 HG12 -0.32 -0.01 -0.07 -0.04 1.49 1.05 2ii8H1 ILE 83 HG13 -0.20 0.04 -0.05 -0.04 1.21 0.96 2ii8H1 ILE 83 HG23 -0.62 0.04 -0.15 -0.04 0.93 0.15 2ii8H1 ILE 83 HD13 -0.55 0.01 -0.03 -0.04 0.88 0.26 2ii8H1 PRO 84 HA 0.09 -0.01 0.38 -0.51 4.44 4.40 2ii8H1 PRO 84 HB2 0.02 0.12 -0.06 -0.04 2.28 2.32 2ii8H1 PRO 84 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.02 2ii8H1 PRO 84 HG2 0.02 -0.01 -0.01 -0.04 2.03 1.99 2ii8H1 PRO 84 HG3 -0.15 0.01 0.02 -0.04 2.03 1.86 2ii8H1 PRO 84 HD2 0.06 0.04 0.16 -0.04 3.68 3.91 2ii8H1 PRO 84 HD3 -0.02 0.22 0.13 -0.04 3.65 3.94 2ii8H1 HIS 85 H 0.23 0.05 0.15 -0.55 8.41 8.29 2ii8H1 HIS 85 HA -0.09 0.10 0.74 -0.75 4.63 4.63 2ii8H1 HIS 85 HB2 -0.04 0.01 0.05 -0.04 3.26 3.24 2ii8H1 HIS 85 HB3 -0.08 -0.03 -0.08 -0.04 3.20 2.96 2ii8H1 HIS 85 HD2 -0.03 0.07 -0.00 -0.04 6.97 6.97 2ii8H1 HIS 85 HE1 0.00 -0.06 0.01 -0.04 7.75 7.65 2ii8H1 ASP 86 H -0.30 1.08 0.29 -0.55 8.40 8.92 2ii8H1 ASP 86 HA -0.30 -0.05 0.25 -0.75 4.63 3.77 2ii8H1 ASP 86 HB2 0.05 -0.09 -0.04 -0.04 2.71 2.59 2ii8H1 ASP 86 HB3 0.05 0.15 -0.07 -0.04 2.70 2.79 2ii8H1 THR 87 H -0.17 0.14 -0.36 -0.55 8.28 7.34 2ii8H1 THR 87 HA 0.17 0.07 0.80 -0.75 4.39 4.67 2ii8H1 THR 87 HB 0.16 0.14 -0.18 -0.04 4.32 4.41 2ii8H1 THR 87 HG23 0.21 0.02 -0.10 -0.04 1.22 1.31 2ii8H1 ASP 88 H 0.21 0.09 0.13 -0.55 8.40 8.28 2ii8H1 ASP 88 HA 0.11 0.25 0.76 -0.75 4.63 5.00 2ii8H1 ASP 88 HB2 0.11 -0.09 0.17 -0.04 2.71 2.85 2ii8H1 ASP 88 HB3 0.02 0.07 0.05 -0.04 2.70 2.80 2ii8H1 PHE 89 H -0.46 0.55 0.30 -0.55 8.34 8.17 2ii8H1 PHE 89 HA -0.14 0.15 0.65 -0.75 4.62 4.53 2ii8H1 PHE 89 HB2 -0.53 0.10 0.20 -0.04 3.15 2.87 2ii8H1 PHE 89 HB3 -0.26 0.00 -0.16 -0.04 3.06 2.61 2ii8H1 PHE 89 HD2 -0.25 0.15 -0.31 -0.04 7.28 6.84 2ii8H1 PHE 89 HE2 -1.02 -0.06 -0.18 -0.04 7.38 6.08 2ii8H1 PHE 89 HZ -0.71 -0.03 -0.11 -0.04 7.32 6.43 2ii8H1 ALA 90 H 0.04 0.51 0.32 -0.55 8.40 8.72 2ii8H1 ALA 90 HA -0.15 0.15 0.21 -0.75 4.34 3.80 2ii8H1 ALA 90 HB3 -0.05 0.05 0.04 -0.04 1.41 1.41 2ii8H1 SER 91 H 0.02 0.61 0.30 -0.55 8.46 8.84 2ii8H1 SER 91 HA 0.23 0.34 0.98 -0.75 4.49 5.27 2ii8H1 SER 91 HB2 0.24 0.04 0.01 -0.04 3.95 4.20 2ii8H1 SER 91 HB3 0.22 0.01 -0.03 -0.04 3.93 4.08 2ii8H1 VAL 92 H 0.26 0.62 0.36 -0.55 8.24 8.93 2ii8H1 VAL 92 HA 0.12 0.20 0.93 -0.75 4.13 4.64 2ii8H1 VAL 92 HB 0.26 -0.04 0.17 -0.04 2.12 2.47 2ii8H1 VAL 92 HG13 0.10 -0.00 -0.11 -0.04 0.97 0.92 2ii8H1 VAL 92 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2ii8H1 ILE 93 H 0.19 0.85 0.33 -0.55 8.25 9.07 2ii8H1 ILE 93 HA 0.14 0.27 1.05 -0.75 4.18 4.88 2ii8H1 ILE 93 HB 0.19 -0.07 0.06 -0.04 1.89 2.04 2ii8H1 ILE 93 HG12 0.07 0.02 -0.13 -0.04 1.49 1.41 2ii8H1 ILE 93 HG13 0.15 -0.06 -0.52 -0.04 1.21 0.73 2ii8H1 ILE 93 HG23 0.08 0.00 -0.23 -0.04 0.93 0.73 2ii8H1 ILE 93 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.73 2ii8H1 GLN 94 H 0.12 0.70 0.37 -0.55 8.47 9.12 2ii8H1 GLN 94 HA 0.13 0.42 1.10 -0.75 4.36 5.26 2ii8H1 GLN 94 HB2 0.09 -0.02 0.12 -0.04 2.15 2.30 2ii8H1 GLN 94 HB3 0.08 0.03 0.11 -0.04 2.02 2.19 2ii8H1 GLN 94 HG2 0.08 0.03 -0.04 -0.04 2.40 2.42 2ii8H1 GLN 94 HG3 0.11 -0.09 -0.32 -0.04 2.39 2.05 2ii8H1 GLN 94 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.91 2ii8H1 GLN 94 HE22 0.05 0.04 -0.03 -0.04 7.69 7.71 2ii8H1 SER 95 H 0.09 0.58 0.40 -0.55 8.46 8.99 2ii8H1 SER 95 HA 0.08 0.30 0.98 -0.75 4.49 5.10 2ii8H1 SER 95 HB2 0.11 -0.03 -0.24 -0.04 3.95 3.75 2ii8H1 SER 95 HB3 0.12 0.04 0.01 -0.04 3.93 4.06 2ii8H1 ASN 96 H 0.04 0.14 0.22 -0.55 8.53 8.38 2ii8H1 ASN 96 HA 0.03 0.11 0.59 -0.75 4.76 4.73 2ii8H1 ASN 96 HB2 -0.01 0.00 0.08 -0.04 2.88 2.91 2ii8H1 ASN 96 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 2ii8H1 ASN 96 HD21 -0.32 0.28 0.09 -0.04 7.03 7.04 2ii8H1 ASN 96 HD22 -0.13 -0.02 -0.01 -0.04 7.74 7.53 2ii8H1 VAL 97 H 0.01 0.07 -0.05 -0.55 8.24 7.72 2ii8H1 VAL 97 HA 0.01 0.19 0.76 -0.75 4.13 4.33 2ii8H1 VAL 97 HB 0.00 0.04 -0.00 -0.04 2.12 2.12 2ii8H1 VAL 97 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.68 2ii8H1 VAL 97 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 2ii8H1 PRO 98 HA 0.11 0.04 -0.00 -0.51 4.44 4.08 2ii8H1 PRO 98 HB2 0.07 0.02 -0.33 -0.04 2.28 1.99 2ii8H1 PRO 98 HB3 0.08 0.08 -0.63 -0.04 2.02 1.51 2ii8H1 PRO 98 HG2 0.03 0.01 -0.08 -0.04 2.03 1.94 2ii8H1 PRO 98 HG3 0.03 0.03 -0.09 -0.04 2.03 1.96 2ii8H1 PRO 98 HD2 0.02 0.06 0.12 -0.04 3.68 3.84 2ii8H1 PRO 98 HD3 0.02 0.17 0.11 -0.04 3.65 3.91 2ii8H1 ILE 99 H 0.28 0.59 0.33 -0.55 8.25 8.91 2ii8H1 ILE 99 HA 0.08 0.17 0.95 -0.75 4.18 4.63 2ii8H1 ILE 99 HB -0.01 0.01 0.01 -0.04 1.89 1.86 2ii8H1 ILE 99 HG12 0.20 0.07 -0.00 -0.04 1.49 1.71 2ii8H1 ILE 99 HG13 0.30 -0.03 -0.13 -0.04 1.21 1.31 2ii8H1 ILE 99 HG23 0.05 0.01 -0.21 -0.04 0.93 0.73 2ii8H1 ILE 99 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.63 2ii8H1 VAL 100 H -0.04 0.67 0.38 -0.55 8.24 8.70 2ii8H1 VAL 100 HA -0.05 0.07 0.87 -0.75 4.13 4.27 2ii8H1 VAL 100 HB -0.08 -0.05 0.18 -0.04 2.12 2.14 2ii8H1 VAL 100 HG13 -0.11 0.00 -0.12 -0.04 0.97 0.70 2ii8H1 VAL 100 HG23 0.11 0.02 -0.17 -0.04 0.95 0.87 2ii8H1 VAL 101 H -2.18 0.22 0.14 -0.55 8.24 5.87 2ii8H1 VAL 101 HA -0.49 0.33 1.01 -0.75 4.13 4.23 2ii8H1 VAL 101 HB -1.57 -0.04 0.04 -0.04 2.12 0.51 2ii8H1 VAL 101 HG13 -0.22 -0.01 -0.21 -0.04 0.97 0.49 2ii8H1 VAL 101 HG23 -0.59 0.00 -0.24 -0.04 0.95 0.07 2ii8H1 GLN 102 H -0.27 0.72 0.35 -0.55 8.47 8.72 2ii8H1 GLN 102 HA -0.14 0.13 0.82 -0.75 4.36 4.42 2ii8H1 GLN 102 HB2 -0.17 0.01 -0.11 -0.04 2.15 1.84 2ii8H1 GLN 102 HB3 -0.17 -0.02 0.00 -0.04 2.02 1.80 2ii8H1 GLN 102 HG2 -0.15 -0.03 -0.32 -0.04 2.40 1.86 2ii8H1 GLN 102 HG3 -0.15 0.03 0.03 -0.04 2.39 2.26 2ii8H1 GLN 102 HE21 -0.06 -0.02 -0.06 -0.04 6.97 6.79 2ii8H1 GLN 102 HE22 -0.10 0.06 -0.10 -0.04 7.69 7.51 2ii8H1 HIS 103 H -0.26 0.27 0.19 -0.55 8.41 8.06 2ii8H1 HIS 103 HA -0.08 0.22 0.92 -0.75 4.63 4.94 2ii8H1 HIS 103 HB2 0.02 0.03 0.08 -0.04 3.26 3.35 2ii8H1 HIS 103 HB3 -0.00 0.03 0.02 -0.04 3.20 3.21 2ii8H1 HIS 103 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2ii8H1 HIS 103 HE1 0.01 -0.01 0.06 -0.04 7.75 7.77 2ii8H1 THR 104 H -0.01 0.21 0.08 -0.55 8.28 8.01 2ii8H1 THR 104 HA -0.07 0.20 0.66 -0.75 4.39 4.43 2ii8H1 THR 104 HB -0.05 0.00 0.04 -0.04 4.32 4.28 2ii8H1 THR 104 HG23 -0.00 0.02 0.09 -0.04 1.22 1.28