============================================================================= 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 26.241 -58.404 -22.498 -99.200 -91.000 TRP6 9 1.020 24.036 -58.220 -21.734 -99.200 -91.000 TYR 15 0.840 31.039 -74.943 -7.497 -99.200 -91.000 HIS 32 0.900 35.264 -61.252 -35.085 -99.200 -91.000 TYR 38 0.840 37.975 -60.508 -14.159 -99.200 -91.000 TYR 39 0.840 39.985 -68.554 -11.898 -99.200 -91.000 TYR 48 0.840 39.281 -69.013 -21.206 -99.200 -91.000 HIS 59 0.900 22.258 -71.815 -26.127 -99.200 -91.000 PHE 62 1.000 31.090 -69.431 -17.823 -99.200 -91.000 HIS 73 0.900 35.463 -79.497 -14.011 -99.200 -91.000 PHE 77 1.000 33.640 -69.998 -13.442 -99.200 -91.000 HIS 91 0.900 25.116 -67.971 -15.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ii8E1 SER 1 HA 0.00 -0.02 0.19 -0.75 4.49 3.91 2ii8E1 SER 1 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 2ii8E1 SER 1 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 2ii8E1 LEU 2 H 0.01 0.12 0.06 -0.55 8.37 8.01 2ii8E1 LEU 2 HA 0.01 0.06 0.23 -0.75 4.35 3.89 2ii8E1 LEU 2 HB2 0.01 0.10 -0.02 -0.04 1.64 1.68 2ii8E1 LEU 2 HB3 0.01 0.14 0.04 -0.04 1.64 1.79 2ii8E1 LEU 2 HG 0.02 -0.10 -0.19 -0.04 1.64 1.33 2ii8E1 LEU 2 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2ii8E1 LEU 2 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2ii8E1 SER 3 H 0.02 0.22 -0.01 -0.55 8.46 8.14 2ii8E1 SER 3 HA 0.02 0.17 0.80 -0.75 4.49 4.73 2ii8E1 SER 3 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 2ii8E1 SER 3 HB3 0.02 0.00 0.12 -0.04 3.93 4.03 2ii8E1 ILE 4 H 0.04 0.27 -0.04 -0.55 8.25 7.97 2ii8E1 ILE 4 HA 0.05 0.23 1.00 -0.75 4.18 4.70 2ii8E1 ILE 4 HB 0.06 -0.03 -0.14 -0.04 1.89 1.74 2ii8E1 ILE 4 HG12 0.03 0.07 -0.25 -0.04 1.49 1.30 2ii8E1 ILE 4 HG13 0.03 -0.12 -0.35 -0.04 1.21 0.73 2ii8E1 ILE 4 HG23 0.06 0.01 -0.04 -0.04 0.93 0.91 2ii8E1 ILE 4 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 2ii8E1 GLY 5 H 0.09 0.17 0.12 -0.55 8.43 8.26 2ii8E1 GLY 5 HA2 0.31 -0.01 0.31 -0.51 4.01 4.10 2ii8E1 GLY 5 HA3 0.29 0.25 0.51 -0.51 4.01 4.55 2ii8E1 ARG 6 H 0.47 0.75 0.42 -0.55 8.46 9.54 2ii8E1 ARG 6 HA 0.01 0.14 0.68 -0.75 4.34 4.41 2ii8E1 ARG 6 HB2 -0.22 -0.09 0.19 -0.04 1.90 1.74 2ii8E1 ARG 6 HB3 -0.21 0.09 -0.16 -0.04 1.80 1.48 2ii8E1 ARG 6 HG2 -1.05 -0.04 0.02 -0.04 1.67 0.56 2ii8E1 ARG 6 HG3 -0.92 -0.01 -0.19 -0.04 1.67 0.51 2ii8E1 ARG 6 HD2 -0.46 -0.02 0.06 -0.04 3.22 2.75 2ii8E1 ARG 6 HD3 -0.57 -0.04 -0.01 -0.04 3.22 2.56 2ii8E1 THR 7 H -0.04 0.15 0.13 -0.55 8.28 7.98 2ii8E1 THR 7 HA 0.13 0.20 0.49 -0.75 4.39 4.45 2ii8E1 THR 7 HB 0.04 0.23 0.14 -0.04 4.32 4.70 2ii8E1 THR 7 HG23 0.03 -0.01 -0.38 -0.04 1.22 0.81 2ii8E1 CYS 8 H -0.18 0.07 -0.11 -0.55 8.50 7.73 2ii8E1 CYS 8 HA 0.11 0.42 0.97 -0.75 4.58 5.33 2ii8E1 CYS 8 HB2 0.00 0.02 -0.14 -0.04 2.97 2.81 2ii8E1 CYS 8 HB3 -0.08 -0.07 0.05 -0.04 2.97 2.84 2ii8E1 TRP 9 H 0.27 0.72 0.32 -0.55 7.97 8.73 2ii8E1 TRP 9 HA 0.02 0.14 0.90 -0.75 4.62 4.92 2ii8E1 TRP 9 HB2 0.04 -0.02 0.04 -0.04 3.23 3.25 2ii8E1 TRP 9 HB3 0.03 0.03 -0.02 -0.04 3.23 3.23 2ii8E1 TRP 9 HD1 0.02 0.07 -0.33 -0.04 7.22 6.94 2ii8E1 TRP 9 HE1 0.01 0.37 0.12 -0.04 10.20 10.65 2ii8E1 TRP 9 HE3 0.01 0.02 0.08 -0.04 7.59 7.66 2ii8E1 TRP 9 HZ2 0.01 0.01 0.31 -0.04 7.44 7.72 2ii8E1 TRP 9 HZ3 0.01 0.01 0.11 -0.04 7.13 7.22 2ii8E1 TRP 9 HH2 0.00 -0.01 0.11 -0.04 7.19 7.26 2ii8E1 ALA 10 H 0.16 0.22 0.20 -0.55 8.40 8.43 2ii8E1 ALA 10 HA 0.12 0.30 1.11 -0.75 4.34 5.11 2ii8E1 ALA 10 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2ii8E1 ILE 11 H 0.09 0.89 0.33 -0.55 8.25 9.01 2ii8E1 ILE 11 HA 0.02 0.07 0.82 -0.75 4.18 4.33 2ii8E1 ILE 11 HB 0.16 0.00 0.18 -0.04 1.89 2.19 2ii8E1 ILE 11 HG12 0.13 0.03 -0.05 -0.04 1.49 1.55 2ii8E1 ILE 11 HG13 0.18 -0.05 -0.42 -0.04 1.21 0.88 2ii8E1 ILE 11 HG23 -0.05 0.06 -0.01 -0.04 0.93 0.89 2ii8E1 ILE 11 HD13 0.29 -0.01 -0.13 -0.04 0.88 0.98 2ii8E1 ALA 12 H -0.07 0.12 0.11 -0.55 8.40 8.01 2ii8E1 ALA 12 HA -0.08 0.10 0.51 -0.75 4.34 4.11 2ii8E1 ALA 12 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.36 2ii8E1 GLU 13 H -0.20 -0.06 -0.04 -0.55 8.60 7.75 2ii8E1 GLU 13 HA -0.21 0.27 0.97 -0.75 4.29 4.56 2ii8E1 GLU 13 HB2 -0.17 -0.02 0.05 -0.04 2.09 1.90 2ii8E1 GLU 13 HB3 -0.30 -0.04 0.03 -0.04 1.99 1.63 2ii8E1 GLU 13 HG2 -0.12 -0.00 -0.00 -0.04 2.34 2.17 2ii8E1 GLU 13 HG3 -0.13 -0.01 -0.08 -0.04 2.34 2.07 2ii8E1 GLY 14 H -0.35 0.17 0.10 -0.55 8.43 7.81 2ii8E1 GLY 14 HA2 -0.64 -0.06 0.25 -0.51 4.01 3.05 2ii8E1 GLY 14 HA3 -1.93 0.10 0.31 -0.51 4.01 1.98 2ii8E1 TYR 15 H -0.21 0.21 0.02 -0.55 8.29 7.75 2ii8E1 TYR 15 HA 0.04 0.30 0.44 -0.75 4.56 4.59 2ii8E1 TYR 15 HB2 -0.12 0.13 -0.11 -0.04 3.06 2.92 2ii8E1 TYR 15 HB3 -0.08 -0.06 -0.06 -0.04 2.98 2.74 2ii8E1 TYR 15 HD2 0.02 0.01 -0.31 -0.04 7.15 6.83 2ii8E1 TYR 15 HE2 0.04 0.04 -0.23 -0.04 6.85 6.65 2ii8E1 ILE 16 H -0.15 0.28 0.10 -0.55 8.25 7.92 2ii8E1 ILE 16 HA -0.10 0.21 0.92 -0.75 4.18 4.46 2ii8E1 ILE 16 HB -0.41 0.02 0.14 -0.04 1.89 1.60 2ii8E1 ILE 16 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.43 2ii8E1 ILE 16 HG13 0.16 -0.08 -0.13 -0.04 1.21 1.12 2ii8E1 ILE 16 HG23 -0.47 0.04 0.06 -0.04 0.93 0.52 2ii8E1 ILE 16 HD13 -0.20 0.03 -0.17 -0.04 0.88 0.50 2ii8E1 PRO 17 HA -0.10 0.04 0.44 -0.51 4.44 4.31 2ii8E1 PRO 17 HB2 0.09 0.13 0.01 -0.04 2.28 2.47 2ii8E1 PRO 17 HB3 0.20 -0.01 0.05 -0.04 2.02 2.22 2ii8E1 PRO 17 HG2 0.05 0.03 0.53 -0.04 2.03 2.59 2ii8E1 PRO 17 HG3 0.08 0.03 -0.05 -0.04 2.03 2.04 2ii8E1 PRO 17 HD2 -0.02 0.07 0.27 -0.04 3.68 3.96 2ii8E1 PRO 17 HD3 0.07 0.24 -0.15 -0.04 3.65 3.77 2ii8E1 PRO 18 HA 0.08 0.14 0.28 -0.51 4.44 4.43 2ii8E1 PRO 18 HB2 0.04 0.03 0.07 -0.04 2.28 2.39 2ii8E1 PRO 18 HB3 0.05 0.06 0.04 -0.04 2.02 2.13 2ii8E1 PRO 18 HG2 0.08 0.03 0.07 -0.04 2.03 2.17 2ii8E1 PRO 18 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 2ii8E1 PRO 18 HD2 0.15 0.09 0.18 -0.04 3.68 4.06 2ii8E1 PRO 18 HD3 0.09 0.11 0.21 -0.04 3.65 4.02 2ii8E1 GLU 31 HA -0.05 -0.10 0.29 -0.75 4.29 3.67 2ii8E1 GLU 31 HB2 0.10 0.07 0.10 -0.04 2.09 2.32 2ii8E1 GLU 31 HB3 0.19 -0.03 0.12 -0.04 1.99 2.23 2ii8E1 GLU 31 HG2 0.48 -0.03 -0.25 -0.04 2.34 2.50 2ii8E1 GLU 31 HG3 -0.03 -0.01 -0.07 -0.04 2.34 2.19 2ii8E1 THR 32 H -0.23 0.09 0.18 -0.55 8.28 7.78 2ii8E1 THR 32 HA -0.23 0.28 0.97 -0.75 4.39 4.66 2ii8E1 THR 32 HB -0.17 -0.10 0.03 -0.04 4.32 4.04 2ii8E1 THR 32 HG23 -0.15 0.00 -0.35 -0.04 1.22 0.68 2ii8E1 VAL 33 H -0.41 0.75 0.36 -0.55 8.24 8.39 2ii8E1 VAL 33 HA -0.21 0.17 1.03 -0.75 4.13 4.36 2ii8E1 VAL 33 HB -0.29 -0.04 0.15 -0.04 2.12 1.90 2ii8E1 VAL 33 HG13 -0.15 0.01 -0.17 -0.04 0.97 0.62 2ii8E1 VAL 33 HG23 -0.54 0.01 -0.04 -0.04 0.95 0.34 2ii8E1 CYS 34 H -0.25 0.76 0.34 -0.55 8.50 8.79 2ii8E1 CYS 34 HA -0.31 0.18 1.02 -0.75 4.58 4.71 2ii8E1 CYS 34 HB2 -0.27 -0.03 0.14 -0.04 2.97 2.77 2ii8E1 CYS 34 HB3 -0.35 0.02 -0.03 -0.04 2.97 2.57 2ii8E1 ILE 35 H -0.08 0.75 0.37 -0.55 8.25 8.74 2ii8E1 ILE 35 HA -0.20 0.32 1.10 -0.75 4.18 4.65 2ii8E1 ILE 35 HB -0.06 -0.02 0.05 -0.04 1.89 1.82 2ii8E1 ILE 35 HG12 -0.18 -0.00 -0.28 -0.04 1.49 0.99 2ii8E1 ILE 35 HG13 -0.13 -0.00 -0.36 -0.04 1.21 0.67 2ii8E1 ILE 35 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.61 2ii8E1 ILE 35 HD13 -0.06 -0.00 -0.18 -0.04 0.88 0.59 2ii8E1 LEU 36 H -0.13 0.75 0.38 -0.55 8.37 8.83 2ii8E1 LEU 36 HA -0.02 0.20 0.97 -0.75 4.35 4.74 2ii8E1 LEU 36 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.56 2ii8E1 LEU 36 HB3 -0.06 -0.05 0.16 -0.04 1.64 1.65 2ii8E1 LEU 36 HG -0.00 -0.10 -0.40 -0.04 1.64 1.09 2ii8E1 LEU 36 HD13 -0.00 0.05 -0.22 -0.04 0.93 0.71 2ii8E1 LEU 36 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 2ii8E1 ASN 37 H -0.01 0.89 0.24 -0.55 8.53 9.10 2ii8E1 ASN 37 HA 0.01 0.15 1.00 -0.75 4.76 5.16 2ii8E1 ASN 37 HB2 0.00 -0.05 -0.01 -0.04 2.88 2.79 2ii8E1 ASN 37 HB3 0.00 0.20 0.14 -0.04 2.79 3.09 2ii8E1 ASN 37 HD21 -0.01 0.48 -0.02 -0.04 7.03 7.45 2ii8E1 ASN 37 HD22 -0.00 0.19 -0.17 -0.04 7.74 7.72 2ii8E1 ALA 38 H 0.02 0.24 0.05 -0.55 8.40 8.16 2ii8E1 ALA 38 HA 0.01 0.12 0.37 -0.75 4.34 4.08 2ii8E1 ALA 38 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 2ii8E1 GLY 39 H 0.01 0.03 -0.28 -0.55 8.43 7.65 2ii8E1 GLY 39 HA2 0.01 0.28 0.66 -0.51 4.01 4.45 2ii8E1 GLY 39 HA3 0.01 0.00 0.38 -0.51 4.01 3.89 2ii8E1 ASP 40 H 0.00 0.14 0.21 -0.55 8.40 8.20 2ii8E1 ASP 40 HA 0.00 0.16 0.42 -0.75 4.63 4.46 2ii8E1 ASP 40 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 2ii8E1 ASP 40 HB3 0.00 0.00 0.14 -0.04 2.70 2.80 2ii8E1 GLU 41 H -0.01 0.10 -0.10 -0.55 8.60 8.05 2ii8E1 GLU 41 HA -0.02 0.17 0.95 -0.75 4.29 4.64 2ii8E1 GLU 41 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.02 2ii8E1 GLU 41 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.92 2ii8E1 GLU 41 HG2 -0.10 0.24 -0.25 -0.04 2.34 2.19 2ii8E1 GLU 41 HG3 -0.06 -0.07 0.07 -0.04 2.34 2.24 2ii8E1 ASP 42 H -0.04 0.11 0.13 -0.55 8.40 8.05 2ii8E1 ASP 42 HA -0.01 0.06 0.35 -0.75 4.63 4.27 2ii8E1 ASP 42 HB2 -0.03 -0.02 0.02 -0.04 2.71 2.64 2ii8E1 ASP 42 HB3 0.06 0.06 -0.25 -0.04 2.70 2.53 2ii8E1 ALA 43 H -0.01 0.81 0.26 -0.55 8.40 8.92 2ii8E1 ALA 43 HA -0.09 0.01 0.54 -0.75 4.34 4.06 2ii8E1 ALA 43 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2ii8E1 HIS 44 H -0.10 0.12 0.20 -0.55 8.41 8.09 2ii8E1 HIS 44 HA 0.02 0.19 0.91 -0.75 4.63 5.00 2ii8E1 HIS 44 HB2 0.03 -0.06 0.21 -0.04 3.26 3.40 2ii8E1 HIS 44 HB3 0.02 0.06 0.04 -0.04 3.20 3.29 2ii8E1 HIS 44 HD2 0.02 -0.00 0.00 -0.04 6.97 6.94 2ii8E1 HIS 44 HE1 0.01 -0.04 -0.16 -0.04 7.75 7.53 2ii8E1 VAL 45 H 0.11 0.69 0.35 -0.55 8.24 8.84 2ii8E1 VAL 45 HA 0.09 0.30 0.78 -0.75 4.13 4.54 2ii8E1 VAL 45 HB 0.06 0.01 0.04 -0.04 2.12 2.19 2ii8E1 VAL 45 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.78 2ii8E1 VAL 45 HG23 0.05 -0.00 -0.21 -0.04 0.95 0.74 2ii8E1 GLU 46 H 0.10 0.62 0.37 -0.55 8.60 9.14 2ii8E1 GLU 46 HA 0.10 0.37 0.86 -0.75 4.29 4.87 2ii8E1 GLU 46 HB2 0.09 -0.06 0.09 -0.04 2.09 2.17 2ii8E1 GLU 46 HB3 0.08 -0.02 -0.03 -0.04 1.99 1.97 2ii8E1 GLU 46 HG2 0.06 0.09 -0.21 -0.04 2.34 2.25 2ii8E1 GLU 46 HG3 0.08 0.01 -0.30 -0.04 2.34 2.09 2ii8E1 ILE 47 H 0.16 0.59 0.35 -0.55 8.25 8.81 2ii8E1 ILE 47 HA 0.15 0.35 1.10 -0.75 4.18 5.03 2ii8E1 ILE 47 HB 0.14 -0.03 0.16 -0.04 1.89 2.12 2ii8E1 ILE 47 HG12 0.09 -0.01 -0.11 -0.04 1.49 1.41 2ii8E1 ILE 47 HG13 0.08 -0.01 -0.22 -0.04 1.21 1.02 2ii8E1 ILE 47 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.86 2ii8E1 ILE 47 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.67 2ii8E1 THR 48 H 0.18 0.61 0.43 -0.55 8.28 8.96 2ii8E1 THR 48 HA 0.12 0.21 0.84 -0.75 4.39 4.80 2ii8E1 THR 48 HB 0.20 -0.09 0.10 -0.04 4.32 4.49 2ii8E1 THR 48 HG23 -0.28 0.01 -0.22 -0.04 1.22 0.69 2ii8E1 ILE 49 H 0.05 0.70 0.33 -0.55 8.25 8.78 2ii8E1 ILE 49 HA 0.03 0.28 1.15 -0.75 4.18 4.89 2ii8E1 ILE 49 HB 0.01 -0.01 0.16 -0.04 1.89 2.01 2ii8E1 ILE 49 HG12 -0.02 -0.03 -0.15 -0.04 1.49 1.24 2ii8E1 ILE 49 HG13 -0.32 0.03 -0.06 -0.04 1.21 0.81 2ii8E1 ILE 49 HG23 -0.55 0.01 -0.09 -0.04 0.93 0.26 2ii8E1 ILE 49 HD13 -0.08 0.00 -0.11 -0.04 0.88 0.65 2ii8E1 TYR 50 H 0.07 0.81 0.39 -0.55 8.29 9.00 2ii8E1 TYR 50 HA -0.06 0.09 0.79 -0.75 4.56 4.62 2ii8E1 TYR 50 HB2 -0.04 -0.04 -0.03 -0.04 3.06 2.91 2ii8E1 TYR 50 HB3 -0.02 0.09 -0.05 -0.04 2.98 2.96 2ii8E1 TYR 50 HD2 0.02 0.06 -0.18 -0.04 7.15 7.01 2ii8E1 TYR 50 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.73 2ii8E1 TYR 51 H 0.17 0.26 0.14 -0.55 8.29 8.31 2ii8E1 TYR 51 HA 0.13 0.32 0.92 -0.75 4.56 5.18 2ii8E1 TYR 51 HB2 0.05 0.07 0.05 -0.04 3.06 3.19 2ii8E1 TYR 51 HB3 0.07 -0.13 0.15 -0.04 2.98 3.02 2ii8E1 TYR 51 HD2 0.06 0.14 -0.07 -0.04 7.15 7.24 2ii8E1 TYR 51 HE2 -0.03 0.03 -0.12 -0.04 6.85 6.68 2ii8E1 SER 52 H 0.23 0.23 0.16 -0.55 8.46 8.53 2ii8E1 SER 52 HA 0.10 0.15 0.57 -0.75 4.49 4.56 2ii8E1 SER 52 HB2 0.06 -0.00 0.11 -0.04 3.95 4.08 2ii8E1 SER 52 HB3 0.09 0.02 0.07 -0.04 3.93 4.07 2ii8E1 ASP 53 H 0.16 -0.04 -0.16 -0.55 8.40 7.80 2ii8E1 ASP 53 HA 0.06 0.20 0.80 -0.75 4.63 4.94 2ii8E1 ASP 53 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 2ii8E1 ASP 53 HB3 0.05 0.03 -0.20 -0.04 2.70 2.53 2ii8E1 LYS 54 H 0.15 0.15 0.01 -0.55 8.42 8.18 2ii8E1 LYS 54 HA 0.04 0.15 0.71 -0.75 4.32 4.47 2ii8E1 LYS 54 HB2 -0.00 0.07 0.08 -0.04 1.87 1.97 2ii8E1 LYS 54 HB3 -0.02 0.06 -0.00 -0.04 1.79 1.78 2ii8E1 LYS 54 HG2 -0.07 -0.15 -0.17 -0.04 1.46 1.02 2ii8E1 LYS 54 HG3 0.00 0.03 -0.09 -0.04 1.46 1.36 2ii8E1 LYS 54 HD2 -0.48 0.07 -0.07 -0.04 1.69 1.17 2ii8E1 LYS 54 HD3 -0.15 0.01 -0.04 -0.04 1.68 1.45 2ii8E1 LYS 54 HE2 -0.21 0.01 -0.04 -0.04 2.99 2.71 2ii8E1 LYS 54 HE3 -0.19 -0.06 -0.08 -0.04 2.99 2.63 2ii8E1 GLU 55 H 0.04 0.08 0.12 -0.55 8.60 8.29 2ii8E1 GLU 55 HA 0.07 0.07 0.45 -0.75 4.29 4.12 2ii8E1 GLU 55 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2ii8E1 GLU 55 HB3 0.02 0.12 0.10 -0.04 1.99 2.19 2ii8E1 GLU 55 HG2 0.03 -0.06 0.07 -0.04 2.34 2.33 2ii8E1 GLU 55 HG3 0.02 -0.00 0.05 -0.04 2.34 2.36 2ii8E1 PRO 56 HA -0.07 0.18 0.61 -0.51 4.44 4.66 2ii8E1 PRO 56 HB2 -0.44 -0.01 -0.16 -0.04 2.28 1.63 2ii8E1 PRO 56 HB3 -1.08 -0.02 0.00 -0.04 2.02 0.88 2ii8E1 PRO 56 HG2 -0.12 0.02 0.00 -0.04 2.03 1.89 2ii8E1 PRO 56 HG3 -0.16 0.00 0.03 -0.04 2.03 1.86 2ii8E1 PRO 56 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2ii8E1 PRO 56 HD3 0.04 0.11 0.21 -0.04 3.65 3.97 2ii8E1 VAL 57 H -0.03 0.59 0.36 -0.55 8.24 8.61 2ii8E1 VAL 57 HA -0.00 0.17 0.92 -0.75 4.13 4.47 2ii8E1 VAL 57 HB 0.25 -0.03 0.09 -0.04 2.12 2.39 2ii8E1 VAL 57 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 2ii8E1 VAL 57 HG23 0.13 0.03 -0.15 -0.04 0.95 0.92 2ii8E1 GLY 58 H -0.07 0.38 0.24 -0.55 8.43 8.43 2ii8E1 GLY 58 HA2 -0.29 0.07 0.19 -0.51 4.01 3.47 2ii8E1 GLY 58 HA3 0.04 0.11 0.70 -0.51 4.01 4.35 2ii8E1 PRO 59 HA 0.07 0.21 0.44 -0.51 4.44 4.65 2ii8E1 PRO 59 HB2 0.04 0.03 -0.14 -0.04 2.28 2.17 2ii8E1 PRO 59 HB3 0.05 0.00 -0.02 -0.04 2.02 2.01 2ii8E1 PRO 59 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2ii8E1 PRO 59 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2ii8E1 PRO 59 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 2ii8E1 PRO 59 HD3 -0.01 0.10 0.30 -0.04 3.65 4.00 2ii8E1 TYR 60 H 0.35 0.66 0.41 -0.55 8.29 9.15 2ii8E1 TYR 60 HA 0.01 0.36 1.07 -0.75 4.56 5.25 2ii8E1 TYR 60 HB2 0.04 -0.10 0.22 -0.04 3.06 3.18 2ii8E1 TYR 60 HB3 0.02 -0.01 0.07 -0.04 2.98 3.02 2ii8E1 TYR 60 HD2 0.02 0.05 0.03 -0.04 7.15 7.20 2ii8E1 TYR 60 HE2 0.00 0.13 -0.25 -0.04 6.85 6.70 2ii8E1 ARG 61 H 0.07 0.23 0.19 -0.55 8.46 8.39 2ii8E1 ARG 61 HA 0.07 0.36 0.95 -0.75 4.34 4.97 2ii8E1 ARG 61 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 2ii8E1 ARG 61 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 2ii8E1 ARG 61 HG2 0.03 0.03 -0.12 -0.04 1.67 1.57 2ii8E1 ARG 61 HG3 0.01 0.08 -0.14 -0.04 1.67 1.57 2ii8E1 ARG 61 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 2ii8E1 ARG 61 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.09 2ii8E1 LEU 62 H 0.05 0.65 0.39 -0.55 8.37 8.91 2ii8E1 LEU 62 HA 0.02 0.08 0.49 -0.75 4.35 4.20 2ii8E1 LEU 62 HB2 0.02 -0.00 0.08 -0.04 1.64 1.70 2ii8E1 LEU 62 HB3 0.03 0.11 -0.03 -0.04 1.64 1.72 2ii8E1 LEU 62 HG 0.04 0.01 -0.13 -0.04 1.64 1.52 2ii8E1 LEU 62 HD13 0.01 -0.00 -0.34 -0.04 0.93 0.55 2ii8E1 LEU 62 HD23 -0.00 -0.00 -0.20 -0.04 0.89 0.64 2ii8E1 THR 63 H 0.03 0.23 0.19 -0.55 8.28 8.18 2ii8E1 THR 63 HA 0.13 0.30 1.05 -0.75 4.39 5.12 2ii8E1 THR 63 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 2ii8E1 THR 63 HG23 0.15 -0.01 -0.25 -0.04 1.22 1.07 2ii8E1 VAL 64 H 0.07 0.69 0.24 -0.55 8.24 8.70 2ii8E1 VAL 64 HA 0.02 0.22 0.78 -0.75 4.13 4.39 2ii8E1 VAL 64 HB 0.01 -0.08 0.08 -0.04 2.12 2.10 2ii8E1 VAL 64 HG13 -0.00 0.04 -0.28 -0.04 0.97 0.68 2ii8E1 VAL 64 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.70 2ii8E1 PRO 65 HA 0.02 -0.09 0.39 -0.51 4.44 4.25 2ii8E1 PRO 65 HB2 0.01 0.14 -0.08 -0.04 2.28 2.31 2ii8E1 PRO 65 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 2ii8E1 PRO 65 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 2ii8E1 PRO 65 HG3 0.02 -0.00 -0.03 -0.04 2.03 1.98 2ii8E1 PRO 65 HD2 0.01 0.14 0.08 -0.04 3.68 3.87 2ii8E1 PRO 65 HD3 0.02 0.26 -0.05 -0.04 3.65 3.84 2ii8E1 ALA 66 H 0.01 -0.03 0.00 -0.55 8.40 7.83 2ii8E1 ALA 66 HA -0.00 0.12 0.22 -0.75 4.34 3.93 2ii8E1 ALA 66 HB3 0.00 -0.03 -0.15 -0.04 1.41 1.19 2ii8E1 ARG 67 H 0.00 0.32 0.14 -0.55 8.46 8.38 2ii8E1 ARG 67 HA 0.00 0.06 0.42 -0.75 4.34 4.07 2ii8E1 ARG 67 HB2 0.00 0.04 -0.20 -0.04 1.90 1.71 2ii8E1 ARG 67 HB3 0.00 -0.08 0.16 -0.04 1.80 1.83 2ii8E1 ARG 67 HG2 0.00 0.09 -0.06 -0.04 1.67 1.66 2ii8E1 ARG 67 HG3 0.00 0.08 -0.24 -0.04 1.67 1.47 2ii8E1 ARG 67 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.10 2ii8E1 ARG 67 HD3 0.00 -0.05 -0.10 -0.04 3.22 3.04 2ii8E1 ARG 68 H 0.00 0.40 -0.05 -0.55 8.46 8.25 2ii8E1 ARG 68 HA -0.00 0.08 0.81 -0.75 4.34 4.47 2ii8E1 ARG 68 HB2 0.00 0.07 -0.07 -0.04 1.90 1.86 2ii8E1 ARG 68 HB3 -0.01 0.04 0.11 -0.04 1.80 1.91 2ii8E1 ARG 68 HG2 0.00 0.29 -0.43 -0.04 1.67 1.49 2ii8E1 ARG 68 HG3 -0.00 -0.11 -0.07 -0.04 1.67 1.45 2ii8E1 ARG 68 HD2 -0.01 -0.09 0.07 -0.04 3.22 3.15 2ii8E1 ARG 68 HD3 -0.00 0.27 0.08 -0.04 3.22 3.53 2ii8E1 THR 69 H -0.01 0.12 0.18 -0.55 8.28 8.03 2ii8E1 THR 69 HA 0.00 0.30 0.89 -0.75 4.39 4.83 2ii8E1 THR 69 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 2ii8E1 THR 69 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.13 2ii8E1 LYS 70 H 0.05 0.61 0.32 -0.55 8.42 8.84 2ii8E1 LYS 70 HA 0.01 0.04 0.42 -0.75 4.32 4.04 2ii8E1 LYS 70 HB2 0.00 0.13 0.01 -0.04 1.87 1.97 2ii8E1 LYS 70 HB3 -0.00 -0.06 0.00 -0.04 1.79 1.70 2ii8E1 LYS 70 HG2 -0.00 0.03 -0.23 -0.04 1.46 1.22 2ii8E1 LYS 70 HG3 -0.01 -0.02 0.11 -0.04 1.46 1.51 2ii8E1 LYS 70 HD2 0.00 0.11 0.04 -0.04 1.69 1.80 2ii8E1 LYS 70 HD3 -0.01 -0.07 -0.08 -0.04 1.68 1.48 2ii8E1 LYS 70 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.96 2ii8E1 LYS 70 HE3 -0.01 -0.02 0.08 -0.04 2.99 3.01 2ii8E1 HIS 71 H 0.08 0.19 0.14 -0.55 8.41 8.27 2ii8E1 HIS 71 HA -0.10 0.21 0.95 -0.75 4.63 4.93 2ii8E1 HIS 71 HB2 -0.06 -0.01 0.12 -0.04 3.26 3.28 2ii8E1 HIS 71 HB3 -0.08 0.01 -0.04 -0.04 3.20 3.04 2ii8E1 HIS 71 HD2 -0.05 0.01 -0.06 -0.04 6.97 6.82 2ii8E1 HIS 71 HE1 -0.05 0.01 -0.10 -0.04 7.75 7.57 2ii8E1 VAL 72 H -0.14 0.98 0.31 -0.55 8.24 8.83 2ii8E1 VAL 72 HA -0.08 0.17 0.94 -0.75 4.13 4.40 2ii8E1 VAL 72 HB -0.25 -0.07 0.12 -0.04 2.12 1.88 2ii8E1 VAL 72 HG13 -0.17 0.01 -0.19 -0.04 0.97 0.59 2ii8E1 VAL 72 HG23 -0.08 0.02 -0.21 -0.04 0.95 0.65 2ii8E1 ARG 73 H -0.08 0.19 0.07 -0.55 8.46 8.09 2ii8E1 ARG 73 HA -0.14 0.23 0.92 -0.75 4.34 4.60 2ii8E1 ARG 73 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.97 2ii8E1 ARG 73 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 2ii8E1 ARG 73 HG2 -0.03 0.10 -0.06 -0.04 1.67 1.64 2ii8E1 ARG 73 HG3 -0.03 -0.04 -0.11 -0.04 1.67 1.45 2ii8E1 ARG 73 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2ii8E1 ARG 73 HD3 0.00 0.05 -0.02 -0.04 3.22 3.20 2ii8E1 PHE 74 H -0.02 0.54 0.29 -0.55 8.34 8.59 2ii8E1 PHE 74 HA -0.09 0.06 0.43 -0.75 4.62 4.27 2ii8E1 PHE 74 HB2 0.08 0.05 0.12 -0.04 3.15 3.37 2ii8E1 PHE 74 HB3 -0.03 0.05 -0.06 -0.04 3.06 2.98 2ii8E1 PHE 74 HD2 -0.01 0.04 -0.09 -0.04 7.28 7.19 2ii8E1 PHE 74 HE2 0.11 -0.02 -0.14 -0.04 7.38 7.29 2ii8E1 PHE 74 HZ 0.15 -0.02 -0.11 -0.04 7.32 7.30 2ii8E1 ASN 75 H 0.08 0.12 -0.08 -0.55 8.53 8.10 2ii8E1 ASN 75 HA -0.03 0.14 0.55 -0.75 4.76 4.66 2ii8E1 ASN 75 HB2 -0.03 0.02 0.11 -0.04 2.88 2.94 2ii8E1 ASN 75 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.70 2ii8E1 ASN 75 HD21 0.24 -0.02 0.03 -0.04 7.03 7.24 2ii8E1 ASN 75 HD22 0.03 0.05 0.14 -0.04 7.74 7.92 2ii8E1 ASP 76 H -0.01 0.20 -0.39 -0.55 8.40 7.66 2ii8E1 ASP 76 HA 0.02 0.13 0.59 -0.75 4.63 4.61 2ii8E1 ASP 76 HB2 -0.02 0.08 0.08 -0.04 2.71 2.80 2ii8E1 ASP 76 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 2ii8E1 LEU 77 H -0.02 0.34 -0.34 -0.55 8.37 7.81 2ii8E1 LEU 77 HA 0.05 -0.02 0.54 -0.75 4.35 4.17 2ii8E1 LEU 77 HB2 -0.13 0.29 0.19 -0.04 1.64 1.95 2ii8E1 LEU 77 HB3 -0.26 0.03 -0.09 -0.04 1.64 1.28 2ii8E1 LEU 77 HG -0.32 -0.02 -0.02 -0.04 1.64 1.24 2ii8E1 LEU 77 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.75 2ii8E1 LEU 77 HD23 -0.26 -0.02 -0.04 -0.04 0.89 0.54 2ii8E1 ASN 78 H 0.18 -0.07 0.17 -0.55 8.53 8.26 2ii8E1 ASN 78 HA 0.16 0.17 0.20 -0.75 4.76 4.53 2ii8E1 ASN 78 HB2 0.05 -0.04 -0.04 -0.04 2.88 2.82 2ii8E1 ASN 78 HB3 0.06 0.13 -0.24 -0.04 2.79 2.70 2ii8E1 ASN 78 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 2ii8E1 ASN 78 HD22 0.04 0.06 -0.19 -0.04 7.74 7.61 2ii8E1 ASP 79 H 0.13 0.03 0.14 -0.55 8.40 8.16 2ii8E1 ASP 79 HA -0.05 0.18 0.71 -0.75 4.63 4.72 2ii8E1 ASP 79 HB2 0.00 0.01 0.02 -0.04 2.71 2.70 2ii8E1 ASP 79 HB3 0.01 -0.02 0.21 -0.04 2.70 2.86 2ii8E1 PRO 80 HA -0.12 0.01 0.31 -0.51 4.44 4.13 2ii8E1 PRO 80 HB2 -0.14 0.03 -0.01 -0.04 2.28 2.12 2ii8E1 PRO 80 HB3 -0.16 0.01 0.04 -0.04 2.02 1.88 2ii8E1 PRO 80 HG2 -0.37 0.03 -0.11 -0.04 2.03 1.54 2ii8E1 PRO 80 HG3 -0.30 0.01 -0.07 -0.04 2.03 1.63 2ii8E1 PRO 80 HD2 -1.95 0.06 -0.18 -0.04 3.68 1.57 2ii8E1 PRO 80 HD3 -0.61 0.32 0.30 -0.04 3.65 3.61 2ii8E1 ALA 81 H -0.05 0.19 -0.30 -0.55 8.40 7.70 2ii8E1 ALA 81 HA 0.02 0.12 0.60 -0.75 4.34 4.34 2ii8E1 ALA 81 HB3 0.02 0.02 -0.12 -0.04 1.41 1.28 2ii8E1 PRO 82 HA 0.10 0.35 0.62 -0.51 4.44 5.01 2ii8E1 PRO 82 HB2 0.05 -0.04 -0.14 -0.04 2.28 2.11 2ii8E1 PRO 82 HB3 0.07 0.09 0.08 -0.04 2.02 2.22 2ii8E1 PRO 82 HG2 0.03 -0.03 0.06 -0.04 2.03 2.05 2ii8E1 PRO 82 HG3 0.05 0.04 0.10 -0.04 2.03 2.17 2ii8E1 PRO 82 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 2ii8E1 PRO 82 HD3 0.03 0.15 0.24 -0.04 3.65 4.03 2ii8E1 ILE 83 H 0.00 0.24 0.12 -0.55 8.25 8.07 2ii8E1 ILE 83 HA 0.01 0.15 0.56 -0.75 4.18 4.15 2ii8E1 ILE 83 HB -0.24 -0.03 0.04 -0.04 1.89 1.62 2ii8E1 ILE 83 HG12 -0.26 -0.00 -0.09 -0.04 1.49 1.10 2ii8E1 ILE 83 HG13 -0.18 0.03 -0.06 -0.04 1.21 0.97 2ii8E1 ILE 83 HG23 -0.64 0.03 -0.17 -0.04 0.93 0.11 2ii8E1 ILE 83 HD13 -0.50 0.01 -0.04 -0.04 0.88 0.30 2ii8E1 PRO 84 HA 0.10 -0.02 0.35 -0.51 4.44 4.35 2ii8E1 PRO 84 HB2 0.02 0.10 -0.05 -0.04 2.28 2.31 2ii8E1 PRO 84 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.03 2ii8E1 PRO 84 HG2 -0.02 -0.00 0.01 -0.04 2.03 1.98 2ii8E1 PRO 84 HG3 -0.16 0.01 0.03 -0.04 2.03 1.87 2ii8E1 PRO 84 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 2ii8E1 PRO 84 HD3 -0.02 0.25 0.17 -0.04 3.65 4.00 2ii8E1 HIS 85 H 0.21 0.03 0.14 -0.55 8.41 8.24 2ii8E1 HIS 85 HA -0.08 0.14 0.70 -0.75 4.63 4.63 2ii8E1 HIS 85 HB2 -0.04 -0.09 0.04 -0.04 3.26 3.13 2ii8E1 HIS 85 HB3 -0.08 0.08 -0.10 -0.04 3.20 3.06 2ii8E1 HIS 85 HD2 -0.03 0.06 0.01 -0.04 6.97 6.96 2ii8E1 HIS 85 HE1 -0.00 -0.04 0.02 -0.04 7.75 7.68 2ii8E1 ASP 86 H -0.23 1.00 0.28 -0.55 8.40 8.90 2ii8E1 ASP 86 HA -0.30 -0.03 0.28 -0.75 4.63 3.83 2ii8E1 ASP 86 HB2 0.05 -0.08 -0.03 -0.04 2.71 2.60 2ii8E1 ASP 86 HB3 0.05 0.13 -0.12 -0.04 2.70 2.72 2ii8E1 THR 87 H -0.08 0.14 -0.38 -0.55 8.28 7.41 2ii8E1 THR 87 HA 0.19 0.07 0.85 -0.75 4.39 4.74 2ii8E1 THR 87 HB 0.17 0.14 -0.12 -0.04 4.32 4.48 2ii8E1 THR 87 HG23 0.21 0.02 -0.09 -0.04 1.22 1.32 2ii8E1 ASP 88 H 0.23 0.08 0.14 -0.55 8.40 8.30 2ii8E1 ASP 88 HA 0.17 0.23 0.71 -0.75 4.63 4.99 2ii8E1 ASP 88 HB2 0.12 -0.10 0.15 -0.04 2.71 2.85 2ii8E1 ASP 88 HB3 0.05 0.08 0.04 -0.04 2.70 2.82 2ii8E1 PHE 89 H -0.25 0.57 0.35 -0.55 8.34 8.46 2ii8E1 PHE 89 HA -0.14 0.18 0.73 -0.75 4.62 4.64 2ii8E1 PHE 89 HB2 -0.48 0.05 0.18 -0.04 3.15 2.86 2ii8E1 PHE 89 HB3 -0.18 0.03 -0.28 -0.04 3.06 2.58 2ii8E1 PHE 89 HD2 -0.22 0.22 -0.24 -0.04 7.28 7.00 2ii8E1 PHE 89 HE2 -0.95 -0.09 -0.17 -0.04 7.38 6.13 2ii8E1 PHE 89 HZ -0.60 -0.06 -0.13 -0.04 7.32 6.49 2ii8E1 ALA 90 H 0.08 0.46 0.37 -0.55 8.40 8.76 2ii8E1 ALA 90 HA -0.15 0.25 0.36 -0.75 4.34 4.04 2ii8E1 ALA 90 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2ii8E1 SER 91 H 0.06 0.62 0.38 -0.55 8.46 8.98 2ii8E1 SER 91 HA 0.27 0.32 1.08 -0.75 4.49 5.42 2ii8E1 SER 91 HB2 0.28 0.04 0.02 -0.04 3.95 4.25 2ii8E1 SER 91 HB3 0.24 0.02 -0.08 -0.04 3.93 4.07 2ii8E1 VAL 92 H 0.29 0.54 0.38 -0.55 8.24 8.90 2ii8E1 VAL 92 HA 0.16 0.24 0.98 -0.75 4.13 4.75 2ii8E1 VAL 92 HB 0.30 -0.04 0.16 -0.04 2.12 2.49 2ii8E1 VAL 92 HG13 0.13 0.00 -0.13 -0.04 0.97 0.93 2ii8E1 VAL 92 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.80 2ii8E1 ILE 93 H 0.21 0.85 0.33 -0.55 8.25 9.09 2ii8E1 ILE 93 HA 0.15 0.24 0.96 -0.75 4.18 4.77 2ii8E1 ILE 93 HB 0.22 -0.07 0.10 -0.04 1.89 2.10 2ii8E1 ILE 93 HG12 0.10 0.02 -0.14 -0.04 1.49 1.42 2ii8E1 ILE 93 HG13 0.18 -0.08 -0.61 -0.04 1.21 0.66 2ii8E1 ILE 93 HG23 0.07 0.00 -0.21 -0.04 0.93 0.76 2ii8E1 ILE 93 HD13 0.13 -0.01 -0.20 -0.04 0.88 0.76 2ii8E1 GLN 94 H 0.13 0.71 0.38 -0.55 8.47 9.15 2ii8E1 GLN 94 HA 0.13 0.41 1.13 -0.75 4.36 5.29 2ii8E1 GLN 94 HB2 0.10 0.00 0.13 -0.04 2.15 2.33 2ii8E1 GLN 94 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 2ii8E1 GLN 94 HG2 0.08 0.02 -0.02 -0.04 2.40 2.45 2ii8E1 GLN 94 HG3 0.12 -0.09 -0.30 -0.04 2.39 2.07 2ii8E1 GLN 94 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.91 2ii8E1 GLN 94 HE22 0.05 0.03 -0.03 -0.04 7.69 7.71 2ii8E1 SER 95 H 0.10 0.58 0.41 -0.55 8.46 9.00 2ii8E1 SER 95 HA 0.08 0.27 0.87 -0.75 4.49 4.95 2ii8E1 SER 95 HB2 0.11 -0.01 -0.31 -0.04 3.95 3.70 2ii8E1 SER 95 HB3 0.12 0.06 0.00 -0.04 3.93 4.07 2ii8E1 ASN 96 H 0.04 0.17 0.22 -0.55 8.53 8.41 2ii8E1 ASN 96 HA 0.03 0.09 0.59 -0.75 4.76 4.71 2ii8E1 ASN 96 HB2 -0.01 0.00 0.10 -0.04 2.88 2.93 2ii8E1 ASN 96 HB3 0.03 0.03 0.16 -0.04 2.79 2.97 2ii8E1 ASN 96 HD21 -0.25 0.24 0.05 -0.04 7.03 7.03 2ii8E1 ASN 96 HD22 -0.10 -0.02 -0.02 -0.04 7.74 7.56 2ii8E1 VAL 97 H 0.02 0.07 -0.10 -0.55 8.24 7.67 2ii8E1 VAL 97 HA 0.01 0.20 0.82 -0.75 4.13 4.41 2ii8E1 VAL 97 HB 0.00 0.04 0.03 -0.04 2.12 2.14 2ii8E1 VAL 97 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.67 2ii8E1 VAL 97 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 2ii8E1 PRO 98 HA 0.12 0.03 -0.02 -0.51 4.44 4.06 2ii8E1 PRO 98 HB2 0.07 0.04 -0.37 -0.04 2.28 1.97 2ii8E1 PRO 98 HB3 0.08 0.08 -0.67 -0.04 2.02 1.47 2ii8E1 PRO 98 HG2 0.03 0.00 -0.07 -0.04 2.03 1.95 2ii8E1 PRO 98 HG3 0.03 0.03 -0.08 -0.04 2.03 1.97 2ii8E1 PRO 98 HD2 0.02 0.06 0.13 -0.04 3.68 3.86 2ii8E1 PRO 98 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 2ii8E1 ILE 99 H 0.29 0.53 0.32 -0.55 8.25 8.84 2ii8E1 ILE 99 HA 0.07 0.16 0.86 -0.75 4.18 4.52 2ii8E1 ILE 99 HB -0.02 0.02 -0.01 -0.04 1.89 1.83 2ii8E1 ILE 99 HG12 0.21 0.07 -0.02 -0.04 1.49 1.70 2ii8E1 ILE 99 HG13 0.26 -0.04 -0.17 -0.04 1.21 1.21 2ii8E1 ILE 99 HG23 0.04 0.00 -0.22 -0.04 0.93 0.71 2ii8E1 ILE 99 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.62 2ii8E1 VAL 100 H -0.04 0.63 0.40 -0.55 8.24 8.68 2ii8E1 VAL 100 HA -0.04 0.08 0.89 -0.75 4.13 4.31 2ii8E1 VAL 100 HB -0.09 -0.05 0.18 -0.04 2.12 2.12 2ii8E1 VAL 100 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.76 2ii8E1 VAL 100 HG23 0.10 0.02 -0.14 -0.04 0.95 0.88 2ii8E1 VAL 101 H -1.99 0.23 0.18 -0.55 8.24 6.11 2ii8E1 VAL 101 HA -0.52 0.33 0.97 -0.75 4.13 4.15 2ii8E1 VAL 101 HB -1.80 -0.04 0.03 -0.04 2.12 0.28 2ii8E1 VAL 101 HG13 -0.25 -0.01 -0.23 -0.04 0.97 0.44 2ii8E1 VAL 101 HG23 -0.66 0.00 -0.28 -0.04 0.95 -0.03 2ii8E1 GLN 102 H -0.28 0.73 0.35 -0.55 8.47 8.72 2ii8E1 GLN 102 HA -0.12 0.12 0.78 -0.75 4.36 4.39 2ii8E1 GLN 102 HB2 -0.14 0.01 -0.07 -0.04 2.15 1.91 2ii8E1 GLN 102 HB3 -0.16 -0.03 0.06 -0.04 2.02 1.86 2ii8E1 GLN 102 HG2 -0.06 0.06 -0.15 -0.04 2.40 2.20 2ii8E1 GLN 102 HG3 -0.03 0.01 0.09 -0.04 2.39 2.42 2ii8E1 GLN 102 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.86 2ii8E1 GLN 102 HE22 -0.02 0.09 -0.01 -0.04 7.69 7.70 2ii8E1 HIS 103 H 0.07 0.22 0.20 -0.55 8.41 8.35 2ii8E1 HIS 103 HA -0.05 0.14 0.82 -0.75 4.63 4.78 2ii8E1 HIS 103 HB2 0.04 0.00 0.01 -0.04 3.26 3.27 2ii8E1 HIS 103 HB3 0.01 -0.01 0.15 -0.04 3.20 3.30 2ii8E1 HIS 103 HD2 0.26 0.03 -0.10 -0.04 6.97 7.11 2ii8E1 HIS 103 HE1 0.01 0.01 -0.10 -0.04 7.75 7.62 2ii8E1 THR 104 H -0.56 0.46 0.28 -0.55 8.28 7.90 2ii8E1 THR 104 HA -0.21 0.09 0.17 -0.75 4.39 3.69 2ii8E1 THR 104 HB -0.18 -0.10 0.22 -0.04 4.32 4.22 2ii8E1 THR 104 HG23 -0.45 0.04 0.01 -0.04 1.22 0.78