============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 11 1.000 -12.767 72.151 27.265 -99.200 -91.000 HIS 14 0.900 -15.301 69.512 21.175 -99.200 -91.000 PHE 21 1.000 -6.307 64.507 15.776 -99.200 -91.000 TYR 48 0.840 2.505 69.166 27.540 -99.200 -91.000 TRP 49 1.040 -5.005 68.357 35.221 -99.200 -91.000 TRP6 49 1.020 -6.935 69.709 35.286 -99.200 -91.000 PHE 61 1.000 -10.427 71.232 30.856 -99.200 -91.000 TYR 70 0.840 -13.005 59.664 29.577 -99.200 -91.000 PHE 75 1.000 0.971 60.742 23.769 -99.200 -91.000 TYR 82 0.840 4.737 56.714 25.542 -99.200 -91.000 PHE 88 1.000 -10.577 66.756 34.974 -99.200 -91.000 TYR 92 0.840 -24.848 65.900 46.393 -99.200 -91.000 HIS 98 0.900 -5.727 63.562 36.528 -99.200 -91.000 TRP 108 1.040 -4.246 50.351 26.042 -99.200 -91.000 TRP6 108 1.020 -2.984 51.984 24.900 -99.200 -91.000 HIS 110 0.900 -1.957 52.277 35.670 -99.200 -91.000 PHE 122 1.000 6.239 58.375 31.305 -99.200 -91.000 TYR 129 0.840 3.680 74.119 29.577 -99.200 -91.000 PHE 132 1.000 1.953 69.166 22.052 -99.200 -91.000 TYR 137 0.840 -1.680 75.652 19.978 -99.200 -91.000 PHE 166 1.000 18.480 84.522 30.726 -99.200 -91.000 TYR 170 0.840 17.196 93.865 34.237 -99.200 -91.000 TYR 187 0.840 19.122 101.486 58.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ii8A1 MET 1 HA 0.07 -0.01 0.29 -0.75 4.52 4.12 1ii8A1 MET 1 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 1ii8A1 MET 1 HB3 0.03 -0.04 -0.06 -0.04 2.03 1.92 1ii8A1 MET 1 HG2 0.01 -0.11 -0.09 -0.04 2.63 2.40 1ii8A1 MET 1 HG3 0.03 0.08 -0.01 -0.04 2.56 2.62 1ii8A1 MET 1 HE3 -0.46 -0.02 -0.16 -0.04 2.10 1.42 1ii8A1 LYS 2 H 0.11 0.22 0.12 -0.55 8.42 8.33 1ii8A1 LYS 2 HA 0.04 0.06 0.60 -0.75 4.32 4.27 1ii8A1 LYS 2 HB2 0.07 0.15 -0.23 -0.04 1.87 1.82 1ii8A1 LYS 2 HB3 0.11 -0.04 0.02 -0.04 1.79 1.84 1ii8A1 LYS 2 HG2 0.10 0.04 -0.38 -0.04 1.46 1.18 1ii8A1 LYS 2 HG3 0.07 0.02 -0.03 -0.04 1.46 1.48 1ii8A1 LYS 2 HD2 0.06 -0.01 -0.06 -0.04 1.69 1.64 1ii8A1 LYS 2 HD3 0.08 -0.04 -0.11 -0.04 1.68 1.57 1ii8A1 LYS 2 HE2 0.09 0.09 -0.20 -0.04 2.99 2.94 1ii8A1 LYS 2 HE3 0.07 -0.06 -0.15 -0.04 2.99 2.82 1ii8A1 LEU 3 H -0.03 0.17 0.09 -0.55 8.37 8.06 1ii8A1 LEU 3 HA 0.11 0.07 0.71 -0.75 4.35 4.48 1ii8A1 LEU 3 HB2 -0.41 0.01 0.10 -0.04 1.64 1.30 1ii8A1 LEU 3 HB3 -0.41 -0.02 -0.06 -0.04 1.64 1.10 1ii8A1 LEU 3 HG -0.09 0.01 -0.07 -0.04 1.64 1.44 1ii8A1 LEU 3 HD13 -0.35 -0.01 -0.06 -0.04 0.93 0.47 1ii8A1 LEU 3 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.68 1ii8A1 GLU 4 H 0.19 0.47 0.45 -0.55 8.60 9.17 1ii8A1 GLU 4 HA 0.22 0.24 0.96 -0.75 4.29 4.95 1ii8A1 GLU 4 HB2 0.15 -0.02 -0.09 -0.04 2.09 2.09 1ii8A1 GLU 4 HB3 0.17 0.09 -0.03 -0.04 1.99 2.18 1ii8A1 GLU 4 HG2 0.14 0.01 -0.32 -0.04 2.34 2.12 1ii8A1 GLU 4 HG3 0.13 0.02 -0.00 -0.04 2.34 2.44 1ii8A1 ARG 5 H 0.21 0.38 0.31 -0.55 8.46 8.81 1ii8A1 ARG 5 HA 0.28 0.14 0.75 -0.75 4.34 4.76 1ii8A1 ARG 5 HB2 0.11 0.10 -0.15 -0.04 1.90 1.92 1ii8A1 ARG 5 HB3 0.10 -0.09 0.05 -0.04 1.80 1.82 1ii8A1 ARG 5 HG2 0.07 0.21 -0.10 -0.04 1.67 1.81 1ii8A1 ARG 5 HG3 0.05 0.01 0.04 -0.04 1.67 1.72 1ii8A1 ARG 5 HD2 0.04 -0.04 -0.16 -0.04 3.22 3.02 1ii8A1 ARG 5 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.08 1ii8A1 VAL 6 H 0.27 0.18 0.26 -0.55 8.24 8.39 1ii8A1 VAL 6 HA 0.11 0.18 0.82 -0.75 4.13 4.49 1ii8A1 VAL 6 HB 0.29 -0.02 0.04 -0.04 2.12 2.39 1ii8A1 VAL 6 HG13 0.18 -0.01 -0.06 -0.04 0.97 1.03 1ii8A1 VAL 6 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 1ii8A1 THR 7 H 0.06 0.21 0.12 -0.55 8.28 8.12 1ii8A1 THR 7 HA 0.04 0.17 0.79 -0.75 4.39 4.64 1ii8A1 THR 7 HB 0.11 -0.08 0.22 -0.04 4.32 4.53 1ii8A1 THR 7 HG23 0.08 0.00 -0.20 -0.04 1.22 1.07 1ii8A1 VAL 8 H 0.02 0.35 0.19 -0.55 8.24 8.25 1ii8A1 VAL 8 HA 0.12 0.44 1.16 -0.75 4.13 5.10 1ii8A1 VAL 8 HB -0.05 -0.14 0.04 -0.04 2.12 1.93 1ii8A1 VAL 8 HG13 0.25 0.02 -0.09 -0.04 0.97 1.11 1ii8A1 VAL 8 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.75 1ii8A1 LYS 9 H 0.19 0.59 0.20 -0.55 8.42 8.85 1ii8A1 LYS 9 HA 0.11 -0.04 0.35 -0.75 4.32 3.99 1ii8A1 LYS 9 HB2 0.14 -0.06 0.07 -0.04 1.87 1.98 1ii8A1 LYS 9 HB3 0.06 0.10 0.07 -0.04 1.79 1.97 1ii8A1 LYS 9 HG2 0.03 -0.02 0.16 -0.04 1.46 1.58 1ii8A1 LYS 9 HG3 0.03 -0.05 -0.46 -0.04 1.46 0.95 1ii8A1 LYS 9 HD2 -0.22 -0.04 -0.08 -0.04 1.69 1.31 1ii8A1 LYS 9 HD3 -0.06 0.03 0.02 -0.04 1.68 1.63 1ii8A1 LYS 9 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1ii8A1 LYS 9 HE3 -0.10 -0.00 -0.12 -0.04 2.99 2.72 1ii8A1 ASN 10 H 0.12 0.06 0.08 -0.55 8.53 8.24 1ii8A1 ASN 10 HA 0.07 0.10 0.47 -0.75 4.76 4.65 1ii8A1 ASN 10 HB2 0.10 0.39 0.26 -0.04 2.88 3.59 1ii8A1 ASN 10 HB3 0.06 -0.03 0.22 -0.04 2.79 2.99 1ii8A1 ASN 10 HD21 0.02 -0.08 0.05 -0.04 7.03 6.98 1ii8A1 ASN 10 HD22 0.02 -0.01 0.06 -0.04 7.74 7.76 1ii8A1 PHE 11 H 0.21 0.44 -0.07 -0.55 8.34 8.36 1ii8A1 PHE 11 HA -0.12 0.26 0.80 -0.75 4.62 4.80 1ii8A1 PHE 11 HB2 0.03 0.09 -0.13 -0.04 3.15 3.11 1ii8A1 PHE 11 HB3 0.10 -0.13 0.01 -0.04 3.06 2.99 1ii8A1 PHE 11 HD2 -0.27 0.08 -0.10 -0.04 7.28 6.95 1ii8A1 PHE 11 HE2 -0.37 -0.02 -0.15 -0.04 7.38 6.80 1ii8A1 PHE 11 HZ -0.01 -0.05 -0.13 -0.04 7.32 7.09 1ii8A1 ARG 12 H -0.27 0.23 0.00 -0.55 8.46 7.87 1ii8A1 ARG 12 HA -0.28 0.04 0.27 -0.75 4.34 3.60 1ii8A1 ARG 12 HB2 -0.56 0.19 0.05 -0.04 1.90 1.54 1ii8A1 ARG 12 HB3 -0.36 -0.18 0.19 -0.04 1.80 1.40 1ii8A1 ARG 12 HG2 -0.57 0.04 -0.02 -0.04 1.67 1.08 1ii8A1 ARG 12 HG3 -1.84 0.03 -0.33 -0.04 1.67 -0.51 1ii8A1 ARG 12 HD2 -0.81 -0.00 -0.10 -0.04 3.22 2.27 1ii8A1 ARG 12 HD3 -0.35 -0.08 -0.02 -0.04 3.22 2.73 1ii8A1 SER 13 H -0.25 0.01 0.12 -0.55 8.46 7.78 1ii8A1 SER 13 HA -0.14 0.05 0.28 -0.75 4.49 3.93 1ii8A1 SER 13 HB2 -0.48 -0.06 0.06 -0.04 3.95 3.43 1ii8A1 SER 13 HB3 -0.19 0.07 -0.00 -0.04 3.93 3.76 1ii8A1 HIS 14 H -0.55 0.01 -0.10 -0.55 8.41 7.23 1ii8A1 HIS 14 HA 0.03 -0.09 0.30 -0.75 4.63 4.11 1ii8A1 HIS 14 HB2 0.14 0.09 -0.01 -0.04 3.26 3.44 1ii8A1 HIS 14 HB3 0.09 -0.02 -0.07 -0.04 3.20 3.16 1ii8A1 HIS 14 HD2 0.21 0.10 -0.07 -0.04 6.97 7.17 1ii8A1 HIS 14 HE1 0.06 0.01 -0.11 -0.04 7.75 7.66 1ii8A1 SER 15 H 0.09 -0.04 0.24 -0.55 8.46 8.20 1ii8A1 SER 15 HA 0.06 0.10 0.91 -0.75 4.49 4.80 1ii8A1 SER 15 HB2 0.02 0.02 0.08 -0.04 3.95 4.04 1ii8A1 SER 15 HB3 0.02 0.14 0.09 -0.04 3.93 4.13 1ii8A1 ASP 16 H 0.07 -0.05 0.08 -0.55 8.40 7.96 1ii8A1 ASP 16 HA 0.04 0.27 0.56 -0.75 4.63 4.74 1ii8A1 ASP 16 HB2 0.01 0.11 -0.03 -0.04 2.71 2.75 1ii8A1 ASP 16 HB3 0.02 -0.06 0.12 -0.04 2.70 2.74 1ii8A1 THR 17 H 0.10 0.32 0.16 -0.55 8.28 8.31 1ii8A1 THR 17 HA 0.06 0.10 0.66 -0.75 4.39 4.45 1ii8A1 THR 17 HB -0.06 -0.03 0.13 -0.04 4.32 4.32 1ii8A1 THR 17 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.06 1ii8A1 VAL 18 H 0.01 0.22 0.21 -0.55 8.24 8.13 1ii8A1 VAL 18 HA 0.00 0.23 0.99 -0.75 4.13 4.60 1ii8A1 VAL 18 HB -0.01 -0.04 0.01 -0.04 2.12 2.04 1ii8A1 VAL 18 HG13 0.01 0.02 0.00 -0.04 0.97 0.96 1ii8A1 VAL 18 HG23 0.00 0.03 -0.26 -0.04 0.95 0.68 1ii8A1 VAL 19 H -0.02 0.54 0.23 -0.55 8.24 8.45 1ii8A1 VAL 19 HA -0.13 0.20 1.03 -0.75 4.13 4.47 1ii8A1 VAL 19 HB -0.37 -0.08 -0.01 -0.04 2.12 1.62 1ii8A1 VAL 19 HG13 -0.51 0.02 -0.12 -0.04 0.97 0.31 1ii8A1 VAL 19 HG23 -0.08 0.01 -0.30 -0.04 0.95 0.54 1ii8A1 GLU 20 H -0.16 0.18 0.11 -0.55 8.60 8.18 1ii8A1 GLU 20 HA -0.00 0.31 1.06 -0.75 4.29 4.91 1ii8A1 GLU 20 HB2 -0.03 -0.08 0.08 -0.04 2.09 2.02 1ii8A1 GLU 20 HB3 -0.03 -0.03 0.20 -0.04 1.99 2.10 1ii8A1 GLU 20 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1ii8A1 GLU 20 HG3 0.04 0.15 0.03 -0.04 2.34 2.52 1ii8A1 PHE 21 H 0.17 0.42 0.05 -0.55 8.34 8.43 1ii8A1 PHE 21 HA 0.04 -0.01 0.52 -0.75 4.62 4.41 1ii8A1 PHE 21 HB2 0.06 0.09 -0.20 -0.04 3.15 3.06 1ii8A1 PHE 21 HB3 0.05 0.07 0.04 -0.04 3.06 3.18 1ii8A1 PHE 21 HD2 0.05 0.03 -0.22 -0.04 7.28 7.10 1ii8A1 PHE 21 HE2 0.04 -0.05 -0.08 -0.04 7.38 7.25 1ii8A1 PHE 21 HZ 0.03 -0.05 -0.11 -0.04 7.32 7.16 1ii8A1 LYS 22 H 0.21 0.14 0.18 -0.55 8.42 8.40 1ii8A1 LYS 22 HA 0.11 0.17 0.76 -0.75 4.32 4.61 1ii8A1 LYS 22 HB2 0.06 -0.03 -0.06 -0.04 1.87 1.80 1ii8A1 LYS 22 HB3 0.06 0.03 0.08 -0.04 1.79 1.91 1ii8A1 LYS 22 HG2 0.04 -0.07 0.01 -0.04 1.46 1.41 1ii8A1 LYS 22 HG3 0.07 0.03 0.13 -0.04 1.46 1.65 1ii8A1 LYS 22 HD2 0.06 0.24 -0.69 -0.04 1.69 1.25 1ii8A1 LYS 22 HD3 0.03 -0.05 -0.14 -0.04 1.68 1.48 1ii8A1 LYS 22 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1ii8A1 LYS 22 HE3 0.05 0.03 -0.02 -0.04 2.99 3.00 1ii8A1 GLU 23 H 0.06 0.07 0.12 -0.55 8.60 8.31 1ii8A1 GLU 23 HA 0.06 0.13 0.47 -0.75 4.29 4.19 1ii8A1 GLU 23 HB2 0.04 -0.02 0.04 -0.04 2.09 2.12 1ii8A1 GLU 23 HB3 0.04 -0.03 0.14 -0.04 1.99 2.11 1ii8A1 GLU 23 HG2 0.06 0.04 0.01 -0.04 2.34 2.41 1ii8A1 GLU 23 HG3 0.05 -0.01 0.08 -0.04 2.34 2.43 1ii8A1 GLY 24 H 0.04 0.10 0.17 -0.55 8.43 8.20 1ii8A1 GLY 24 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 1ii8A1 GLY 24 HA3 0.04 0.10 0.58 -0.51 4.01 4.21 1ii8A1 ILE 25 H 0.04 0.17 0.15 -0.55 8.25 8.05 1ii8A1 ILE 25 HA 0.04 0.19 0.89 -0.75 4.18 4.56 1ii8A1 ILE 25 HB 0.03 -0.03 0.16 -0.04 1.89 2.01 1ii8A1 ILE 25 HG12 0.02 0.08 -0.06 -0.04 1.49 1.49 1ii8A1 ILE 25 HG13 0.02 -0.08 -0.13 -0.04 1.21 0.99 1ii8A1 ILE 25 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1ii8A1 ILE 25 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 1ii8A1 ASN 26 H 0.08 0.22 0.04 -0.55 8.53 8.33 1ii8A1 ASN 26 HA 0.07 0.16 0.84 -0.75 4.76 5.08 1ii8A1 ASN 26 HB2 0.21 -0.04 0.15 -0.04 2.88 3.15 1ii8A1 ASN 26 HB3 0.12 0.02 -0.03 -0.04 2.79 2.86 1ii8A1 ASN 26 HD21 0.10 0.46 -0.46 -0.04 7.03 7.10 1ii8A1 ASN 26 HD22 0.09 -0.46 -0.52 -0.04 7.74 6.80 1ii8A1 LEU 27 H 0.04 0.22 0.12 -0.55 8.37 8.20 1ii8A1 LEU 27 HA 0.06 0.11 0.71 -0.75 4.35 4.48 1ii8A1 LEU 27 HB2 0.03 0.02 -0.01 -0.04 1.64 1.65 1ii8A1 LEU 27 HB3 0.03 0.01 0.11 -0.04 1.64 1.75 1ii8A1 LEU 27 HG 0.03 -0.05 -0.41 -0.04 1.64 1.16 1ii8A1 LEU 27 HD13 0.04 -0.04 -0.02 -0.04 0.93 0.87 1ii8A1 LEU 27 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.82 1ii8A1 ILE 28 H 0.06 0.21 0.10 -0.55 8.25 8.07 1ii8A1 ILE 28 HA 0.03 0.16 0.79 -0.75 4.18 4.41 1ii8A1 ILE 28 HB 0.09 -0.01 0.14 -0.04 1.89 2.07 1ii8A1 ILE 28 HG12 0.03 0.03 -0.06 -0.04 1.49 1.44 1ii8A1 ILE 28 HG13 0.09 0.06 -0.33 -0.04 1.21 0.98 1ii8A1 ILE 28 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 1ii8A1 ILE 28 HD13 0.19 -0.01 -0.07 -0.04 0.88 0.95 1ii8A1 ILE 29 H 0.03 0.25 0.06 -0.55 8.25 8.04 1ii8A1 ILE 29 HA 0.03 0.14 0.90 -0.75 4.18 4.50 1ii8A1 ILE 29 HB 0.02 0.03 0.09 -0.04 1.89 1.99 1ii8A1 ILE 29 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 1ii8A1 ILE 29 HG13 0.02 -0.06 -0.31 -0.04 1.21 0.82 1ii8A1 ILE 29 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.72 1ii8A1 ILE 29 HD13 0.02 0.01 -0.04 -0.04 0.88 0.82 1ii8A1 GLY 30 H 0.03 0.29 0.18 -0.55 8.43 8.38 1ii8A1 GLY 30 HA2 0.02 0.09 0.56 -0.51 4.01 4.17 1ii8A1 GLY 30 HA3 0.03 0.01 0.29 -0.51 4.01 3.82 1ii8A1 GLN 31 H 0.01 0.13 0.13 -0.55 8.47 8.19 1ii8A1 GLN 31 HA 0.01 0.06 0.44 -0.75 4.36 4.11 1ii8A1 GLN 31 HB2 0.00 0.01 0.14 -0.04 2.15 2.27 1ii8A1 GLN 31 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 1ii8A1 GLN 31 HG2 -0.00 0.11 0.04 -0.04 2.40 2.51 1ii8A1 GLN 31 HG3 0.00 -0.13 0.17 -0.04 2.39 2.40 1ii8A1 GLN 31 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 1ii8A1 GLN 31 HE22 0.00 -0.03 0.05 -0.04 7.69 7.67 1ii8A1 ASN 32 H 0.01 0.10 0.15 -0.55 8.53 8.25 1ii8A1 ASN 32 HA 0.01 0.04 0.46 -0.75 4.76 4.52 1ii8A1 ASN 32 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 1ii8A1 ASN 32 HB3 0.00 0.05 0.07 -0.04 2.79 2.87 1ii8A1 ASN 32 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 1ii8A1 ASN 32 HD22 0.01 0.04 0.06 -0.04 7.74 7.82 1ii8A1 GLY 33 H 0.00 0.09 0.17 -0.55 8.43 8.15 1ii8A1 GLY 33 HA2 -0.02 -0.06 0.36 -0.51 4.01 3.78 1ii8A1 GLY 33 HA3 -0.02 0.13 0.38 -0.51 4.01 4.00 1ii8A1 SER 34 H -0.00 0.07 -0.29 -0.55 8.46 7.69 1ii8A1 SER 34 HA -0.03 0.30 0.86 -0.75 4.49 4.86 1ii8A1 SER 34 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 1ii8A1 SER 34 HB3 -0.00 0.10 -0.15 -0.04 3.93 3.83 1ii8A1 GLY 35 H -0.04 0.03 -0.25 -0.55 8.43 7.63 1ii8A1 GLY 35 HA2 -0.14 -0.01 0.31 -0.51 4.01 3.66 1ii8A1 GLY 35 HA3 -0.21 0.27 0.58 -0.51 4.01 4.14 1ii8A1 LYS 36 H 0.06 0.23 -0.43 -0.55 8.42 7.72 1ii8A1 LYS 36 HA 0.15 0.12 0.30 -0.75 4.32 4.13 1ii8A1 LYS 36 HB2 0.09 0.09 -0.05 -0.04 1.87 1.97 1ii8A1 LYS 36 HB3 0.08 0.12 -0.04 -0.04 1.79 1.91 1ii8A1 LYS 36 HG2 0.05 -0.17 -0.01 -0.04 1.46 1.29 1ii8A1 LYS 36 HG3 0.07 -0.16 0.05 -0.04 1.46 1.38 1ii8A1 LYS 36 HD2 0.05 0.08 -0.01 -0.04 1.69 1.78 1ii8A1 LYS 36 HD3 0.04 0.04 -0.07 -0.04 1.68 1.64 1ii8A1 LYS 36 HE2 0.03 0.24 -0.06 -0.04 2.99 3.16 1ii8A1 LYS 36 HE3 0.03 0.07 -0.11 -0.04 2.99 2.93 1ii8A1 SER 37 H 0.08 0.08 -0.11 -0.55 8.46 7.97 1ii8A1 SER 37 HA 0.12 0.09 0.29 -0.75 4.49 4.23 1ii8A1 SER 37 HB2 0.07 -0.09 0.03 -0.04 3.95 3.91 1ii8A1 SER 37 HB3 0.10 0.07 -0.05 -0.04 3.93 4.01 1ii8A1 SER 38 H 0.12 -0.02 -0.54 -0.55 8.46 7.48 1ii8A1 SER 38 HA 0.23 0.02 0.37 -0.75 4.49 4.35 1ii8A1 SER 38 HB2 0.22 0.24 0.25 -0.04 3.95 4.62 1ii8A1 SER 38 HB3 0.27 0.06 -0.01 -0.04 3.93 4.21 1ii8A1 LEU 39 H 0.47 0.62 0.07 -0.55 8.37 8.99 1ii8A1 LEU 39 HA 0.00 -0.03 0.29 -0.75 4.35 3.86 1ii8A1 LEU 39 HB2 0.15 -0.02 0.06 -0.04 1.64 1.80 1ii8A1 LEU 39 HB3 0.14 0.08 0.07 -0.04 1.64 1.89 1ii8A1 LEU 39 HG -0.17 -0.04 -0.05 -0.04 1.64 1.34 1ii8A1 LEU 39 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 1ii8A1 LEU 39 HD23 0.16 -0.02 -0.17 -0.04 0.89 0.82 1ii8A1 LEU 40 H 0.15 0.41 -0.28 -0.55 8.37 8.09 1ii8A1 LEU 40 HA 0.06 0.00 0.36 -0.75 4.35 4.02 1ii8A1 LEU 40 HB2 0.11 0.05 0.11 -0.04 1.64 1.86 1ii8A1 LEU 40 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.54 1ii8A1 LEU 40 HG 0.02 0.01 0.01 -0.04 1.64 1.63 1ii8A1 LEU 40 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.96 1ii8A1 LEU 40 HD23 0.18 -0.01 -0.03 -0.04 0.89 0.99 1ii8A1 ASP 41 H 0.15 0.52 -0.12 -0.55 8.40 8.41 1ii8A1 ASP 41 HA 0.05 -0.02 0.39 -0.75 4.63 4.30 1ii8A1 ASP 41 HB2 0.34 0.14 0.14 -0.04 2.71 3.28 1ii8A1 ASP 41 HB3 0.26 -0.05 -0.02 -0.04 2.70 2.85 1ii8A1 ALA 42 H 0.15 0.45 -0.26 -0.55 8.40 8.20 1ii8A1 ALA 42 HA -0.12 0.05 0.41 -0.75 4.34 3.92 1ii8A1 ALA 42 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1ii8A1 ILE 43 H 0.03 0.53 -0.05 -0.55 8.25 8.21 1ii8A1 ILE 43 HA -0.02 -0.00 0.29 -0.75 4.18 3.69 1ii8A1 ILE 43 HB -0.01 0.09 0.21 -0.04 1.89 2.13 1ii8A1 ILE 43 HG12 0.07 -0.07 0.00 -0.04 1.49 1.45 1ii8A1 ILE 43 HG13 0.06 0.16 0.11 -0.04 1.21 1.50 1ii8A1 ILE 43 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1ii8A1 ILE 43 HD13 0.08 -0.05 -0.06 -0.04 0.88 0.81 1ii8A1 LEU 44 H -0.03 0.58 -0.05 -0.55 8.37 8.32 1ii8A1 LEU 44 HA -0.05 -0.02 0.23 -0.75 4.35 3.75 1ii8A1 LEU 44 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 1ii8A1 LEU 44 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 1ii8A1 LEU 44 HG 0.01 -0.02 0.00 -0.04 1.64 1.58 1ii8A1 LEU 44 HD13 -0.71 -0.00 -0.11 -0.04 0.93 0.06 1ii8A1 LEU 44 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.95 1ii8A1 VAL 45 H -0.00 0.60 -0.31 -0.55 8.24 7.97 1ii8A1 VAL 45 HA 0.06 0.00 0.41 -0.75 4.13 3.86 1ii8A1 VAL 45 HB -0.17 0.05 0.14 -0.04 2.12 2.09 1ii8A1 VAL 45 HG13 -0.35 -0.01 -0.11 -0.04 0.97 0.46 1ii8A1 VAL 45 HG23 0.16 0.03 0.01 -0.04 0.95 1.11 1ii8A1 GLY 46 H -0.10 1.05 0.04 -0.55 8.43 8.87 1ii8A1 GLY 46 HA2 -0.13 -0.08 0.31 -0.51 4.01 3.60 1ii8A1 GLY 46 HA3 -0.10 -0.03 0.28 -0.51 4.01 3.65 1ii8A1 LEU 47 H -0.18 0.50 -0.30 -0.55 8.37 7.83 1ii8A1 LEU 47 HA -0.30 0.02 0.40 -0.75 4.35 3.71 1ii8A1 LEU 47 HB2 -0.53 0.06 -0.02 -0.04 1.64 1.11 1ii8A1 LEU 47 HB3 -1.19 -0.01 -0.12 -0.04 1.64 0.28 1ii8A1 LEU 47 HG -0.35 -0.02 -0.15 -0.04 1.64 1.08 1ii8A1 LEU 47 HD13 -0.96 -0.02 -0.15 -0.04 0.93 -0.24 1ii8A1 LEU 47 HD23 -0.60 -0.00 -0.13 -0.04 0.89 0.12 1ii8A1 TYR 48 H -0.01 0.43 -0.04 -0.55 8.29 8.12 1ii8A1 TYR 48 HA -0.01 0.35 1.33 -0.75 4.56 5.48 1ii8A1 TYR 48 HB2 0.08 0.06 -0.00 -0.04 3.06 3.16 1ii8A1 TYR 48 HB3 0.19 -0.12 0.06 -0.04 2.98 3.07 1ii8A1 TYR 48 HD2 -0.07 0.03 -0.01 -0.04 7.15 7.06 1ii8A1 TYR 48 HE2 -0.53 -0.02 -0.11 -0.04 6.85 6.15 1ii8A1 TRP 49 H 0.19 0.67 -0.00 -0.55 7.97 8.28 1ii8A1 TRP 49 HA -0.06 0.01 0.29 -0.75 4.62 4.10 1ii8A1 TRP 49 HB2 -0.15 0.06 0.04 -0.04 3.23 3.15 1ii8A1 TRP 49 HB3 -0.09 0.05 -0.00 -0.04 3.23 3.15 1ii8A1 TRP 49 HD1 -0.25 -0.00 -0.37 -0.04 7.22 6.57 1ii8A1 TRP 49 HE1 -0.03 -0.08 -0.06 -0.04 10.20 9.98 1ii8A1 TRP 49 HE3 -0.43 0.03 -0.03 -0.04 7.59 7.11 1ii8A1 TRP 49 HZ2 0.29 -0.03 -0.02 -0.04 7.44 7.64 1ii8A1 TRP 49 HZ3 -0.32 -0.01 0.03 -0.04 7.13 6.79 1ii8A1 TRP 49 HH2 0.11 -0.06 0.02 -0.04 7.19 7.22 1ii8A1 PRO 50 HA -1.48 0.04 0.34 -0.51 4.44 2.83 1ii8A1 PRO 50 HB2 -0.78 -0.02 0.07 -0.04 2.28 1.51 1ii8A1 PRO 50 HB3 -1.30 -0.01 0.07 -0.04 2.02 0.73 1ii8A1 PRO 50 HG2 -0.30 0.02 -0.09 -0.04 2.03 1.62 1ii8A1 PRO 50 HG3 -0.24 -0.04 0.02 -0.04 2.03 1.72 1ii8A1 PRO 50 HD2 -0.12 0.11 0.42 -0.04 3.68 4.05 1ii8A1 PRO 50 HD3 -0.07 0.04 0.01 -0.04 3.65 3.59 1ii8A1 LEU 51 H -0.15 0.50 -0.13 -0.55 8.37 8.04 1ii8A1 LEU 51 HA -0.25 -0.07 0.32 -0.75 4.35 3.59 1ii8A1 LEU 51 HB2 -0.07 0.13 -0.03 -0.04 1.64 1.64 1ii8A1 LEU 51 HB3 -0.63 -0.03 0.05 -0.04 1.64 0.98 1ii8A1 LEU 51 HG -0.16 0.09 0.06 -0.04 1.64 1.60 1ii8A1 LEU 51 HD13 -0.39 -0.00 0.05 -0.04 0.93 0.54 1ii8A1 LEU 51 HD23 -0.33 -0.03 0.03 -0.04 0.89 0.52 1ii8A1 ARG 52 H -0.17 0.02 0.13 -0.55 8.46 7.89 1ii8A1 ARG 52 HA -0.04 0.11 0.48 -0.75 4.34 4.14 1ii8A1 ARG 52 HB2 -0.06 -0.00 0.07 -0.04 1.90 1.87 1ii8A1 ARG 52 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.77 1ii8A1 ARG 52 HG2 0.05 0.02 -0.33 -0.04 1.67 1.36 1ii8A1 ARG 52 HG3 0.03 -0.05 -0.16 -0.04 1.67 1.44 1ii8A1 ARG 52 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1ii8A1 ARG 52 HD3 0.02 0.04 -0.08 -0.04 3.22 3.15 1ii8A1 ILE 53 H 0.07 0.20 0.06 -0.55 8.25 8.03 1ii8A1 ILE 53 HA 0.14 0.16 0.76 -0.75 4.18 4.48 1ii8A1 ILE 53 HB 0.12 -0.03 0.01 -0.04 1.89 1.96 1ii8A1 ILE 53 HG12 0.18 0.06 -0.21 -0.04 1.49 1.47 1ii8A1 ILE 53 HG13 0.14 0.14 -0.70 -0.04 1.21 0.74 1ii8A1 ILE 53 HG23 0.10 -0.02 -0.18 -0.04 0.93 0.78 1ii8A1 ILE 53 HD13 0.13 -0.04 -0.41 -0.04 0.88 0.52 1ii8A1 LYS 54 H 0.12 0.21 0.06 -0.55 8.42 8.25 1ii8A1 LYS 54 HA 0.11 0.06 0.33 -0.75 4.32 4.07 1ii8A1 LYS 54 HB2 0.12 -0.01 0.22 -0.04 1.87 2.16 1ii8A1 LYS 54 HB3 0.11 0.02 0.14 -0.04 1.79 2.02 1ii8A1 LYS 54 HG2 0.17 0.01 -0.07 -0.04 1.46 1.54 1ii8A1 LYS 54 HG3 0.14 0.02 -0.10 -0.04 1.46 1.48 1ii8A1 LYS 54 HD2 0.14 -0.01 0.01 -0.04 1.69 1.78 1ii8A1 LYS 54 HD3 0.23 0.04 0.02 -0.04 1.68 1.93 1ii8A1 LYS 54 HE2 0.31 -0.04 -0.00 -0.04 2.99 3.21 1ii8A1 LYS 54 HE3 0.21 0.04 -0.05 -0.04 2.99 3.15 1ii8A1 ASP 55 H 0.09 0.07 0.23 -0.55 8.40 8.26 1ii8A1 ASP 55 HA 0.05 0.16 0.53 -0.75 4.63 4.62 1ii8A1 ASP 55 HB2 0.05 0.04 -0.27 -0.04 2.71 2.49 1ii8A1 ASP 55 HB3 0.05 -0.04 0.04 -0.04 2.70 2.70 1ii8A1 ILE 56 H 0.11 0.59 0.18 -0.55 8.25 8.57 1ii8A1 ILE 56 HA 0.11 -0.01 0.53 -0.75 4.18 4.06 1ii8A1 ILE 56 HB 0.23 0.04 0.12 -0.04 1.89 2.24 1ii8A1 ILE 56 HG12 0.19 -0.05 0.00 -0.04 1.49 1.59 1ii8A1 ILE 56 HG13 0.15 -0.09 0.20 -0.04 1.21 1.43 1ii8A1 ILE 56 HG23 0.31 0.03 -0.13 -0.04 0.93 1.10 1ii8A1 ILE 56 HD13 0.22 -0.00 -0.05 -0.04 0.88 1.01 1ii8A1 LYS 57 H 0.08 0.12 0.21 -0.55 8.42 8.28 1ii8A1 LYS 57 HA 0.06 0.07 0.37 -0.75 4.32 4.06 1ii8A1 LYS 57 HB2 0.04 0.11 0.17 -0.04 1.87 2.14 1ii8A1 LYS 57 HB3 0.05 -0.06 0.13 -0.04 1.79 1.87 1ii8A1 LYS 57 HG2 0.05 -0.27 -0.06 -0.04 1.46 1.14 1ii8A1 LYS 57 HG3 0.04 0.06 0.08 -0.04 1.46 1.60 1ii8A1 LYS 57 HD2 0.02 0.06 0.03 -0.04 1.69 1.76 1ii8A1 LYS 57 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1ii8A1 LYS 57 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.93 1ii8A1 LYS 57 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1ii8A1 LYS 58 H 0.05 0.17 0.20 -0.55 8.42 8.29 1ii8A1 LYS 58 HA 0.18 0.16 0.39 -0.75 4.32 4.29 1ii8A1 LYS 58 HB2 -0.03 0.04 0.18 -0.04 1.87 2.02 1ii8A1 LYS 58 HB3 0.05 -0.03 0.07 -0.04 1.79 1.83 1ii8A1 LYS 58 HG2 0.03 -0.04 0.00 -0.04 1.46 1.42 1ii8A1 LYS 58 HG3 -0.42 0.08 0.09 -0.04 1.46 1.17 1ii8A1 LYS 58 HD2 -0.19 0.02 0.03 -0.04 1.69 1.51 1ii8A1 LYS 58 HD3 -0.07 -0.02 0.00 -0.04 1.68 1.55 1ii8A1 LYS 58 HE2 -0.39 -0.02 0.01 -0.04 2.99 2.54 1ii8A1 LYS 58 HE3 -0.84 0.10 0.05 -0.04 2.99 2.25 1ii8A1 ASP 59 H 0.09 0.08 -0.22 -0.55 8.40 7.80 1ii8A1 ASP 59 HA 0.13 0.02 0.34 -0.75 4.63 4.37 1ii8A1 ASP 59 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 1ii8A1 ASP 59 HB3 0.05 -0.00 -0.04 -0.04 2.70 2.67 1ii8A1 GLU 60 H 0.10 0.44 -0.49 -0.55 8.60 8.10 1ii8A1 GLU 60 HA -0.05 -0.05 0.27 -0.75 4.29 3.70 1ii8A1 GLU 60 HB2 -0.04 0.17 -0.02 -0.04 2.09 2.16 1ii8A1 GLU 60 HB3 -0.12 -0.05 -0.02 -0.04 1.99 1.75 1ii8A1 GLU 60 HG2 -0.00 -0.09 0.06 -0.04 2.34 2.26 1ii8A1 GLU 60 HG3 0.07 -0.02 0.07 -0.04 2.34 2.43 1ii8A1 PHE 61 H 0.24 0.30 -0.57 -0.55 8.34 7.76 1ii8A1 PHE 61 HA -0.09 0.19 0.81 -0.75 4.62 4.78 1ii8A1 PHE 61 HB2 -0.47 -0.07 0.14 -0.04 3.15 2.70 1ii8A1 PHE 61 HB3 -1.23 0.04 -0.05 -0.04 3.06 1.78 1ii8A1 PHE 61 HD2 -0.12 0.10 -0.06 -0.04 7.28 7.15 1ii8A1 PHE 61 HE2 -0.47 -0.03 -0.12 -0.04 7.38 6.72 1ii8A1 PHE 61 HZ -0.53 -0.02 -0.13 -0.04 7.32 6.60 1ii8A1 THR 62 H 0.15 0.14 0.09 -0.55 8.28 8.11 1ii8A1 THR 62 HA 0.18 0.04 0.31 -0.75 4.39 4.17 1ii8A1 THR 62 HB 0.15 -0.15 0.11 -0.04 4.32 4.39 1ii8A1 THR 62 HG23 0.23 0.00 -0.07 -0.04 1.22 1.35 1ii8A1 LYS 63 H 0.07 0.08 -0.01 -0.55 8.42 8.01 1ii8A1 LYS 63 HA 0.06 0.33 1.20 -0.75 4.32 5.16 1ii8A1 LYS 63 HB2 0.06 -0.05 -0.02 -0.04 1.87 1.82 1ii8A1 LYS 63 HB3 0.04 -0.06 0.05 -0.04 1.79 1.77 1ii8A1 LYS 63 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.31 1ii8A1 LYS 63 HG3 0.02 0.01 0.12 -0.04 1.46 1.57 1ii8A1 LYS 63 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1ii8A1 LYS 63 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1ii8A1 LYS 63 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1ii8A1 LYS 63 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1ii8A1 VAL 64 H 0.01 0.25 -0.10 -0.55 8.24 7.85 1ii8A1 VAL 64 HA -0.01 -0.07 0.36 -0.75 4.13 3.66 1ii8A1 VAL 64 HB -0.03 -0.08 0.01 -0.04 2.12 1.97 1ii8A1 VAL 64 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.82 1ii8A1 VAL 64 HG23 -0.05 0.02 0.11 -0.04 0.95 0.99 1ii8A1 GLY 65 H -0.01 0.03 0.22 -0.55 8.43 8.13 1ii8A1 GLY 65 HA2 -0.01 -0.15 0.36 -0.51 4.01 3.71 1ii8A1 GLY 65 HA3 0.01 0.36 0.94 -0.51 4.01 4.81 1ii8A1 ALA 66 H -0.00 0.03 0.19 -0.55 8.40 8.07 1ii8A1 ALA 66 HA -0.02 0.13 0.72 -0.75 4.34 4.41 1ii8A1 ALA 66 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1ii8A1 ARG 67 H 0.01 -0.04 0.05 -0.55 8.46 7.93 1ii8A1 ARG 67 HA 0.02 0.15 0.73 -0.75 4.34 4.48 1ii8A1 ARG 67 HB2 0.01 -0.09 0.10 -0.04 1.90 1.88 1ii8A1 ARG 67 HB3 0.03 0.18 0.10 -0.04 1.80 2.06 1ii8A1 ARG 67 HG2 0.01 0.03 0.07 -0.04 1.67 1.74 1ii8A1 ARG 67 HG3 0.02 -0.10 0.17 -0.04 1.67 1.71 1ii8A1 ARG 67 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1ii8A1 ARG 67 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1ii8A1 ASP 68 H 0.04 0.03 0.14 -0.55 8.40 8.06 1ii8A1 ASP 68 HA 0.08 0.30 0.74 -0.75 4.63 5.00 1ii8A1 ASP 68 HB2 0.07 -0.06 0.02 -0.04 2.71 2.70 1ii8A1 ASP 68 HB3 0.11 0.06 -0.05 -0.04 2.70 2.79 1ii8A1 THR 69 H 0.17 0.44 0.35 -0.55 8.28 8.69 1ii8A1 THR 69 HA 0.15 0.32 0.93 -0.75 4.39 5.04 1ii8A1 THR 69 HB 0.15 -0.10 0.13 -0.04 4.32 4.46 1ii8A1 THR 69 HG23 0.16 -0.06 -0.17 -0.04 1.22 1.11 1ii8A1 TYR 70 H 0.23 0.50 0.29 -0.55 8.29 8.76 1ii8A1 TYR 70 HA 0.07 0.28 1.05 -0.75 4.56 5.20 1ii8A1 TYR 70 HB2 0.02 0.00 -0.38 -0.04 3.06 2.67 1ii8A1 TYR 70 HB3 0.03 -0.04 -0.00 -0.04 2.98 2.92 1ii8A1 TYR 70 HD2 -0.03 -0.01 -0.28 -0.04 7.15 6.78 1ii8A1 TYR 70 HE2 -0.07 -0.02 -0.15 -0.04 6.85 6.57 1ii8A1 ILE 71 H -0.46 0.60 0.24 -0.55 8.25 8.07 1ii8A1 ILE 71 HA 0.02 0.27 1.11 -0.75 4.18 4.83 1ii8A1 ILE 71 HB -0.16 -0.04 0.22 -0.04 1.89 1.86 1ii8A1 ILE 71 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 1ii8A1 ILE 71 HG13 0.02 0.01 -0.37 -0.04 1.21 0.82 1ii8A1 ILE 71 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.62 1ii8A1 ILE 71 HD13 -0.21 0.01 -0.08 -0.04 0.88 0.55 1ii8A1 ASP 72 H 0.07 0.75 0.30 -0.55 8.40 8.98 1ii8A1 ASP 72 HA -0.15 0.30 1.13 -0.75 4.63 5.16 1ii8A1 ASP 72 HB2 0.33 -0.04 -0.03 -0.04 2.71 2.92 1ii8A1 ASP 72 HB3 0.18 -0.04 0.11 -0.04 2.70 2.91 1ii8A1 LEU 73 H -0.08 0.61 0.30 -0.55 8.37 8.66 1ii8A1 LEU 73 HA 0.05 0.32 1.13 -0.75 4.35 5.10 1ii8A1 LEU 73 HB2 -0.00 -0.04 -0.20 -0.04 1.64 1.36 1ii8A1 LEU 73 HB3 0.04 -0.03 0.02 -0.04 1.64 1.63 1ii8A1 LEU 73 HG 0.23 0.00 -0.23 -0.04 1.64 1.60 1ii8A1 LEU 73 HD13 0.07 0.01 -0.07 -0.04 0.93 0.89 1ii8A1 LEU 73 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 1ii8A1 ILE 74 H 0.10 0.42 0.32 -0.55 8.25 8.54 1ii8A1 ILE 74 HA -0.10 0.27 1.10 -0.75 4.18 4.69 1ii8A1 ILE 74 HB 0.07 -0.06 0.15 -0.04 1.89 2.01 1ii8A1 ILE 74 HG12 -0.30 0.05 -0.03 -0.04 1.49 1.17 1ii8A1 ILE 74 HG13 -0.12 -0.02 -0.36 -0.04 1.21 0.66 1ii8A1 ILE 74 HG23 0.17 0.01 -0.15 -0.04 0.93 0.92 1ii8A1 ILE 74 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.70 1ii8A1 PHE 75 H -0.36 0.88 0.38 -0.55 8.34 8.68 1ii8A1 PHE 75 HA 0.09 0.04 0.90 -0.75 4.62 4.89 1ii8A1 PHE 75 HB2 0.04 0.10 0.11 -0.04 3.15 3.36 1ii8A1 PHE 75 HB3 0.01 -0.09 -0.16 -0.04 3.06 2.78 1ii8A1 PHE 75 HD2 0.01 -0.04 -0.38 -0.04 7.28 6.82 1ii8A1 PHE 75 HE2 -0.21 0.02 -0.19 -0.04 7.38 6.96 1ii8A1 PHE 75 HZ -0.20 0.05 -0.16 -0.04 7.32 6.97 1ii8A1 GLU 76 H 0.38 0.57 0.31 -0.55 8.60 9.31 1ii8A1 GLU 76 HA 0.29 0.23 1.14 -0.75 4.29 5.20 1ii8A1 GLU 76 HB2 0.13 0.00 -0.20 -0.04 2.09 1.99 1ii8A1 GLU 76 HB3 0.16 -0.00 0.02 -0.04 1.99 2.13 1ii8A1 GLU 76 HG2 0.13 -0.12 -0.43 -0.04 2.34 1.88 1ii8A1 GLU 76 HG3 0.12 0.15 -0.46 -0.04 2.34 2.10 1ii8A1 LYS 77 H 0.43 0.58 0.19 -0.55 8.42 9.07 1ii8A1 LYS 77 HA 0.16 0.12 0.91 -0.75 4.32 4.75 1ii8A1 LYS 77 HB2 0.17 -0.05 -0.11 -0.04 1.87 1.84 1ii8A1 LYS 77 HB3 0.11 0.02 0.08 -0.04 1.79 1.96 1ii8A1 LYS 77 HG2 0.07 -0.08 0.08 -0.04 1.46 1.49 1ii8A1 LYS 77 HG3 0.04 0.00 0.07 -0.04 1.46 1.53 1ii8A1 LYS 77 HD2 -0.04 0.24 0.09 -0.04 1.69 1.94 1ii8A1 LYS 77 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.56 1ii8A1 LYS 77 HE2 0.03 -0.09 0.03 -0.04 2.99 2.92 1ii8A1 LYS 77 HE3 0.01 -0.02 0.06 -0.04 2.99 2.99 1ii8A1 ASP 78 H 0.10 0.19 0.10 -0.55 8.40 8.24 1ii8A1 ASP 78 HA 0.07 0.03 0.38 -0.75 4.63 4.36 1ii8A1 ASP 78 HB2 0.12 0.19 0.17 -0.04 2.71 3.15 1ii8A1 ASP 78 HB3 0.07 -0.01 0.20 -0.04 2.70 2.92 1ii8A1 GLY 79 H 0.08 0.09 -0.08 -0.55 8.43 7.97 1ii8A1 GLY 79 HA2 0.05 -0.01 0.28 -0.51 4.01 3.82 1ii8A1 GLY 79 HA3 0.04 0.06 0.28 -0.51 4.01 3.88 1ii8A1 THR 80 H 0.14 0.50 -0.99 -0.55 8.28 7.37 1ii8A1 THR 80 HA -0.07 0.12 0.70 -0.75 4.39 4.39 1ii8A1 THR 80 HB 0.29 0.08 0.07 -0.04 4.32 4.71 1ii8A1 THR 80 HG23 -0.65 -0.01 -0.06 -0.04 1.22 0.47 1ii8A1 LYS 81 H -0.21 0.20 0.21 -0.55 8.42 8.06 1ii8A1 LYS 81 HA 0.09 0.22 1.12 -0.75 4.32 4.99 1ii8A1 LYS 81 HB2 -0.03 0.00 -0.01 -0.04 1.87 1.79 1ii8A1 LYS 81 HB3 -0.14 -0.05 0.20 -0.04 1.79 1.76 1ii8A1 LYS 81 HG2 0.25 0.05 -0.14 -0.04 1.46 1.58 1ii8A1 LYS 81 HG3 0.11 0.01 -0.13 -0.04 1.46 1.41 1ii8A1 LYS 81 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.53 1ii8A1 LYS 81 HD3 0.17 -0.02 -0.11 -0.04 1.68 1.68 1ii8A1 LYS 81 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 1ii8A1 LYS 81 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 1ii8A1 TYR 82 H 0.03 0.35 0.26 -0.55 8.29 8.39 1ii8A1 TYR 82 HA 0.07 0.22 1.10 -0.75 4.56 5.20 1ii8A1 TYR 82 HB2 -0.99 -0.06 -0.07 -0.04 3.06 1.90 1ii8A1 TYR 82 HB3 -0.12 0.06 -0.01 -0.04 2.98 2.87 1ii8A1 TYR 82 HD2 0.13 0.03 -0.12 -0.04 7.15 7.15 1ii8A1 TYR 82 HE2 0.27 0.09 -0.02 -0.04 6.85 7.14 1ii8A1 ARG 83 H 0.01 0.63 0.23 -0.55 8.46 8.78 1ii8A1 ARG 83 HA -0.26 0.16 1.03 -0.75 4.34 4.52 1ii8A1 ARG 83 HB2 -0.68 -0.01 -0.18 -0.04 1.90 0.98 1ii8A1 ARG 83 HB3 -0.72 -0.03 0.02 -0.04 1.80 1.03 1ii8A1 ARG 83 HG2 -0.43 -0.01 -0.36 -0.04 1.67 0.83 1ii8A1 ARG 83 HG3 -0.40 0.13 -0.02 -0.04 1.67 1.34 1ii8A1 ARG 83 HD2 -1.88 -0.02 -0.13 -0.04 3.22 1.15 1ii8A1 ARG 83 HD3 -1.26 -0.07 -0.12 -0.04 3.22 1.72 1ii8A1 ILE 84 H -0.09 0.45 0.33 -0.55 8.25 8.39 1ii8A1 ILE 84 HA -0.10 0.23 1.08 -0.75 4.18 4.63 1ii8A1 ILE 84 HB -0.02 -0.07 0.04 -0.04 1.89 1.80 1ii8A1 ILE 84 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 1ii8A1 ILE 84 HG13 0.10 -0.10 -0.20 -0.04 1.21 0.97 1ii8A1 ILE 84 HG23 -0.09 0.05 -0.09 -0.04 0.93 0.75 1ii8A1 ILE 84 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1ii8A1 THR 85 H -0.17 0.24 0.23 -0.55 8.28 8.03 1ii8A1 THR 85 HA -0.31 0.23 1.06 -0.75 4.39 4.61 1ii8A1 THR 85 HB -0.23 -0.05 0.20 -0.04 4.32 4.20 1ii8A1 THR 85 HG23 -0.34 -0.02 -0.19 -0.04 1.22 0.63 1ii8A1 ARG 86 H -0.41 0.74 0.30 -0.55 8.46 8.54 1ii8A1 ARG 86 HA -0.58 0.24 1.10 -0.75 4.34 4.36 1ii8A1 ARG 86 HB2 -0.21 -0.08 0.22 -0.04 1.90 1.79 1ii8A1 ARG 86 HB3 -0.45 0.00 0.05 -0.04 1.80 1.36 1ii8A1 ARG 86 HG2 -0.19 -0.15 -0.15 -0.04 1.67 1.13 1ii8A1 ARG 86 HG3 -0.18 0.02 0.05 -0.04 1.67 1.52 1ii8A1 ARG 86 HD2 -0.28 -0.05 -0.03 -0.04 3.22 2.82 1ii8A1 ARG 86 HD3 0.10 -0.06 -0.05 -0.04 3.22 3.18 1ii8A1 ARG 87 H -0.75 0.50 0.35 -0.55 8.46 8.01 1ii8A1 ARG 87 HA -0.19 0.30 1.08 -0.75 4.34 4.77 1ii8A1 ARG 87 HB2 -0.11 -0.01 -0.03 -0.04 1.90 1.70 1ii8A1 ARG 87 HB3 -0.30 -0.01 0.09 -0.04 1.80 1.54 1ii8A1 ARG 87 HG2 -0.15 -0.05 -0.45 -0.04 1.67 0.98 1ii8A1 ARG 87 HG3 0.02 0.05 -0.07 -0.04 1.67 1.64 1ii8A1 ARG 87 HD2 -0.04 -0.01 -0.10 -0.04 3.22 3.03 1ii8A1 ARG 87 HD3 -0.02 -0.04 -0.15 -0.04 3.22 2.97 1ii8A1 PHE 88 H 0.14 0.53 0.24 -0.55 8.34 8.70 1ii8A1 PHE 88 HA -0.11 0.26 1.11 -0.75 4.62 5.13 1ii8A1 PHE 88 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.20 1ii8A1 PHE 88 HB3 -0.01 0.10 0.03 -0.04 3.06 3.13 1ii8A1 PHE 88 HD2 -0.12 0.08 -0.19 -0.04 7.28 7.01 1ii8A1 PHE 88 HE2 -0.87 -0.01 -0.16 -0.04 7.38 6.30 1ii8A1 PHE 88 HZ -1.98 -0.01 -0.10 -0.04 7.32 5.19 1ii8A1 LEU 89 H -0.00 0.53 0.23 -0.55 8.37 8.58 1ii8A1 LEU 89 HA 0.05 0.06 0.63 -0.75 4.35 4.34 1ii8A1 LEU 89 HB2 0.02 -0.06 -0.04 -0.04 1.64 1.52 1ii8A1 LEU 89 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1ii8A1 LEU 89 HG 0.00 -0.03 -0.15 -0.04 1.64 1.42 1ii8A1 LEU 89 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.63 1ii8A1 LEU 89 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1ii8A1 LYS 90 H 0.04 0.17 0.13 -0.55 8.42 8.21 1ii8A1 LYS 90 HA 0.05 0.19 1.06 -0.75 4.32 4.87 1ii8A1 LYS 90 HB2 0.01 0.05 -0.05 -0.04 1.87 1.84 1ii8A1 LYS 90 HB3 0.03 -0.02 0.16 -0.04 1.79 1.92 1ii8A1 LYS 90 HG2 0.09 0.06 -0.45 -0.04 1.46 1.12 1ii8A1 LYS 90 HG3 0.06 0.08 -0.09 -0.04 1.46 1.47 1ii8A1 LYS 90 HD2 0.03 0.06 -0.36 -0.04 1.69 1.38 1ii8A1 LYS 90 HD3 0.04 -0.07 -0.40 -0.04 1.68 1.22 1ii8A1 LYS 90 HE2 0.04 0.35 -0.25 -0.04 2.99 3.09 1ii8A1 LYS 90 HE3 0.08 -0.06 -0.10 -0.04 2.99 2.88 1ii8A1 GLY 91 H -0.01 0.21 0.19 -0.55 8.43 8.28 1ii8A1 GLY 91 HA2 -0.13 0.07 0.34 -0.51 4.01 3.78 1ii8A1 GLY 91 HA3 -0.14 0.11 0.68 -0.51 4.01 4.14 1ii8A1 TYR 92 H -0.34 0.15 0.19 -0.55 8.29 7.75 1ii8A1 TYR 92 HA 0.02 0.05 0.37 -0.75 4.56 4.25 1ii8A1 TYR 92 HB2 0.01 -0.01 0.06 -0.04 3.06 3.09 1ii8A1 TYR 92 HB3 0.01 0.03 0.05 -0.04 2.98 3.04 1ii8A1 TYR 92 HD2 0.01 0.02 0.06 -0.04 7.15 7.21 1ii8A1 TYR 92 HE2 0.01 0.00 0.03 -0.04 6.85 6.85 1ii8A1 SER 93 H 0.11 0.05 -0.41 -0.55 8.46 7.66 1ii8A1 SER 93 HA 0.08 0.05 0.33 -0.75 4.49 4.20 1ii8A1 SER 93 HB2 0.05 0.04 -0.13 -0.04 3.95 3.87 1ii8A1 SER 93 HB3 0.04 -0.02 -0.15 -0.04 3.93 3.77 1ii8A1 SER 94 H 0.05 -0.05 -0.69 -0.55 8.46 7.22 1ii8A1 SER 94 HA 0.06 0.10 0.30 -0.75 4.49 4.20 1ii8A1 SER 94 HB2 0.06 0.15 -0.02 -0.04 3.95 4.10 1ii8A1 SER 94 HB3 0.07 -0.10 0.03 -0.04 3.93 3.89 1ii8A1 GLY 95 H 0.05 0.63 0.17 -0.55 8.43 8.74 1ii8A1 GLY 95 HA2 0.02 0.12 0.71 -0.51 4.01 4.36 1ii8A1 GLY 95 HA3 -0.00 0.01 0.20 -0.51 4.01 3.71 1ii8A1 GLU 96 H -0.05 0.24 0.25 -0.55 8.60 8.50 1ii8A1 GLU 96 HA -0.45 0.39 1.06 -0.75 4.29 4.53 1ii8A1 GLU 96 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.03 1ii8A1 GLU 96 HB3 -0.40 0.01 0.05 -0.04 1.99 1.62 1ii8A1 GLU 96 HG2 -0.14 0.13 0.02 -0.04 2.34 2.31 1ii8A1 GLU 96 HG3 0.10 -0.05 -0.19 -0.04 2.34 2.16 1ii8A1 ILE 97 H -0.77 0.55 0.30 -0.55 8.25 7.78 1ii8A1 ILE 97 HA -0.21 0.10 0.78 -0.75 4.18 4.10 1ii8A1 ILE 97 HB -0.28 -0.05 0.06 -0.04 1.89 1.58 1ii8A1 ILE 97 HG12 -0.11 0.07 0.07 -0.04 1.49 1.47 1ii8A1 ILE 97 HG13 -0.15 -0.05 -0.57 -0.04 1.21 0.39 1ii8A1 ILE 97 HG23 -0.15 0.01 -0.11 -0.04 0.93 0.63 1ii8A1 ILE 97 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 1ii8A1 HIS 98 H -0.10 0.29 0.22 -0.55 8.41 8.27 1ii8A1 HIS 98 HA -0.26 0.35 1.06 -0.75 4.63 5.03 1ii8A1 HIS 98 HB2 -0.11 -0.09 -0.26 -0.04 3.26 2.76 1ii8A1 HIS 98 HB3 -0.13 0.05 -0.13 -0.04 3.20 2.94 1ii8A1 HIS 98 HD2 -0.12 -0.07 -0.18 -0.04 6.97 6.55 1ii8A1 HIS 98 HE1 -1.19 0.02 -0.05 -0.04 7.75 6.49 1ii8A1 ALA 99 H -0.10 0.26 0.18 -0.55 8.40 8.19 1ii8A1 ALA 99 HA -0.19 -0.01 0.51 -0.75 4.34 3.89 1ii8A1 ALA 99 HB3 -0.26 0.06 0.00 -0.04 1.41 1.17 1ii8A1 MET 100 H -0.18 0.14 0.07 -0.55 8.47 7.96 1ii8A1 MET 100 HA -0.08 0.49 1.14 -0.75 4.52 5.31 1ii8A1 MET 100 HB2 0.02 0.00 -0.05 -0.04 2.15 2.08 1ii8A1 MET 100 HB3 0.03 -0.09 0.12 -0.04 2.03 2.05 1ii8A1 MET 100 HG2 0.18 -0.01 -0.25 -0.04 2.63 2.52 1ii8A1 MET 100 HG3 0.12 0.02 -0.21 -0.04 2.56 2.45 1ii8A1 MET 100 HE3 0.17 0.00 -0.14 -0.04 2.10 2.09 1ii8A1 LYS 101 H -0.10 0.30 0.10 -0.55 8.42 8.17 1ii8A1 LYS 101 HA 0.07 0.05 0.59 -0.75 4.32 4.28 1ii8A1 LYS 101 HB2 0.19 -0.02 -0.11 -0.04 1.87 1.89 1ii8A1 LYS 101 HB3 0.30 0.04 -0.42 -0.04 1.79 1.67 1ii8A1 LYS 101 HG2 0.05 -0.12 -0.28 -0.04 1.46 1.08 1ii8A1 LYS 101 HG3 -0.10 0.02 -0.12 -0.04 1.46 1.22 1ii8A1 LYS 101 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.57 1ii8A1 LYS 101 HD3 0.27 0.26 -0.22 -0.04 1.68 1.95 1ii8A1 LYS 101 HE2 0.33 -0.07 -0.07 -0.04 2.99 3.14 1ii8A1 LYS 101 HE3 0.02 0.00 -0.08 -0.04 2.99 2.90 1ii8A1 ARG 102 H 0.12 0.93 0.40 -0.55 8.46 9.35 1ii8A1 ARG 102 HA -0.01 0.14 0.86 -0.75 4.34 4.57 1ii8A1 ARG 102 HB2 -0.30 -0.02 0.04 -0.04 1.90 1.58 1ii8A1 ARG 102 HB3 -0.03 0.06 0.05 -0.04 1.80 1.84 1ii8A1 ARG 102 HG2 -0.08 -0.09 -0.23 -0.04 1.67 1.22 1ii8A1 ARG 102 HG3 -0.21 0.01 -0.29 -0.04 1.67 1.15 1ii8A1 ARG 102 HD2 -0.09 -0.05 -0.08 -0.04 3.22 2.96 1ii8A1 ARG 102 HD3 -0.14 0.01 -0.03 -0.04 3.22 3.02 1ii8A1 LEU 103 H -0.25 0.41 0.24 -0.55 8.37 8.22 1ii8A1 LEU 103 HA -0.51 0.21 1.18 -0.75 4.35 4.48 1ii8A1 LEU 103 HB2 -1.66 0.03 -0.06 -0.04 1.64 -0.09 1ii8A1 LEU 103 HB3 -0.55 -0.06 0.18 -0.04 1.64 1.17 1ii8A1 LEU 103 HG -0.59 0.01 -0.56 -0.04 1.64 0.46 1ii8A1 LEU 103 HD13 -1.84 0.06 -0.45 -0.04 0.93 -1.34 1ii8A1 LEU 103 HD23 -0.72 -0.01 -0.14 -0.04 0.89 -0.02 1ii8A1 VAL 104 H -0.23 0.36 0.20 -0.55 8.24 8.02 1ii8A1 VAL 104 HA -0.16 0.13 0.83 -0.75 4.13 4.18 1ii8A1 VAL 104 HB -0.09 -0.02 0.04 -0.04 2.12 2.01 1ii8A1 VAL 104 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.77 1ii8A1 VAL 104 HG23 -0.09 -0.01 0.12 -0.04 0.95 0.93 1ii8A1 GLY 105 H -0.13 0.17 0.11 -0.55 8.43 8.04 1ii8A1 GLY 105 HA2 -0.10 0.03 0.37 -0.51 4.01 3.80 1ii8A1 GLY 105 HA3 -0.10 -0.02 0.45 -0.51 4.01 3.83 1ii8A1 ASN 106 H -0.13 0.03 0.35 -0.55 8.53 8.22 1ii8A1 ASN 106 HA -0.24 0.22 0.76 -0.75 4.76 4.75 1ii8A1 ASN 106 HB2 -0.09 -0.00 -0.17 -0.04 2.88 2.57 1ii8A1 ASN 106 HB3 -0.08 -0.03 -0.00 -0.04 2.79 2.63 1ii8A1 ASN 106 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1ii8A1 ASN 106 HD22 -0.04 -0.02 -0.06 -0.04 7.74 7.58 1ii8A1 GLU 107 H -0.17 0.22 0.28 -0.55 8.60 8.39 1ii8A1 GLU 107 HA -0.06 0.17 0.86 -0.75 4.29 4.51 1ii8A1 GLU 107 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 1ii8A1 GLU 107 HB3 -0.05 0.00 0.07 -0.04 1.99 1.97 1ii8A1 GLU 107 HG2 0.05 0.10 -0.14 -0.04 2.34 2.31 1ii8A1 GLU 107 HG3 0.05 -0.00 0.09 -0.04 2.34 2.43 1ii8A1 TRP 108 H 0.24 0.14 0.12 -0.55 7.97 7.91 1ii8A1 TRP 108 HA -0.03 0.26 0.89 -0.75 4.62 4.98 1ii8A1 TRP 108 HB2 0.00 -0.06 0.13 -0.04 3.23 3.26 1ii8A1 TRP 108 HB3 -0.01 0.02 -0.09 -0.04 3.23 3.10 1ii8A1 TRP 108 HD1 -0.01 -0.04 -0.03 -0.04 7.22 7.11 1ii8A1 TRP 108 HE1 -0.01 -0.00 -0.10 -0.04 10.20 10.04 1ii8A1 TRP 108 HE3 -0.07 0.04 -0.61 -0.04 7.59 6.91 1ii8A1 TRP 108 HZ2 -0.02 -0.02 -0.13 -0.04 7.44 7.22 1ii8A1 TRP 108 HZ3 -0.12 0.10 -0.37 -0.04 7.13 6.69 1ii8A1 TRP 108 HH2 -0.07 -0.01 -0.22 -0.04 7.19 6.86 1ii8A1 LYS 109 H 0.08 0.47 0.37 -0.55 8.42 8.78 1ii8A1 LYS 109 HA 0.10 0.11 0.97 -0.75 4.32 4.74 1ii8A1 LYS 109 HB2 0.00 0.02 0.16 -0.04 1.87 2.02 1ii8A1 LYS 109 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1ii8A1 LYS 109 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1ii8A1 LYS 109 HG3 -0.02 0.02 -0.12 -0.04 1.46 1.31 1ii8A1 LYS 109 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1ii8A1 LYS 109 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1ii8A1 LYS 109 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1ii8A1 LYS 109 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.91 1ii8A1 HIS 110 H 0.16 0.07 0.17 -0.55 8.41 8.26 1ii8A1 HIS 110 HA -0.00 0.09 0.31 -0.75 4.63 4.26 1ii8A1 HIS 110 HB2 -0.03 -0.02 0.09 -0.04 3.26 3.27 1ii8A1 HIS 110 HB3 -0.05 -0.10 0.11 -0.04 3.20 3.13 1ii8A1 HIS 110 HD2 -0.02 -0.00 0.10 -0.04 6.97 7.00 1ii8A1 HIS 110 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 1ii8A1 VAL 111 H -0.07 0.16 0.20 -0.55 8.24 7.98 1ii8A1 VAL 111 HA -0.16 0.13 0.67 -0.75 4.13 4.01 1ii8A1 VAL 111 HB -0.63 -0.04 0.19 -0.04 2.12 1.60 1ii8A1 VAL 111 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 1ii8A1 VAL 111 HG23 -0.37 0.14 -0.05 -0.04 0.95 0.62 1ii8A1 THR 112 H -0.05 0.09 0.09 -0.55 8.28 7.87 1ii8A1 THR 112 HA -0.07 0.03 0.32 -0.75 4.39 3.90 1ii8A1 THR 112 HB -0.22 0.39 0.33 -0.04 4.32 4.78 1ii8A1 THR 112 HG23 -0.05 0.01 -0.33 -0.04 1.22 0.81 1ii8A1 GLU 113 H 0.00 0.13 0.12 -0.55 8.60 8.31 1ii8A1 GLU 113 HA 0.05 0.11 0.41 -0.75 4.29 4.10 1ii8A1 GLU 113 HB2 0.02 0.06 0.17 -0.04 2.09 2.30 1ii8A1 GLU 113 HB3 0.02 -0.11 0.17 -0.04 1.99 2.03 1ii8A1 GLU 113 HG2 0.02 -0.08 -0.19 -0.04 2.34 2.06 1ii8A1 GLU 113 HG3 0.03 0.09 0.04 -0.04 2.34 2.46 1ii8A1 PRO 114 HA -0.08 0.06 0.52 -0.51 4.44 4.44 1ii8A1 PRO 114 HB2 0.02 0.14 0.38 -0.04 2.28 2.78 1ii8A1 PRO 114 HB3 0.01 -0.04 0.27 -0.04 2.02 2.22 1ii8A1 PRO 114 HG2 0.06 0.01 0.04 -0.04 2.03 2.10 1ii8A1 PRO 114 HG3 0.15 0.03 0.13 -0.04 2.03 2.30 1ii8A1 PRO 114 HD2 0.07 0.02 0.20 -0.04 3.68 3.93 1ii8A1 PRO 114 HD3 0.22 0.10 0.22 -0.04 3.65 4.15 1ii8A1 SER 115 H 0.01 0.61 -0.54 -0.55 8.46 7.99 1ii8A1 SER 115 HA 0.03 0.23 0.78 -0.75 4.49 4.78 1ii8A1 SER 115 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 1ii8A1 SER 115 HB3 0.02 0.06 -0.02 -0.04 3.93 3.94 1ii8A1 SER 116 H 0.01 0.13 0.15 -0.55 8.46 8.21 1ii8A1 SER 116 HA -0.21 0.21 0.56 -0.75 4.49 4.30 1ii8A1 SER 116 HB2 -0.25 0.05 0.02 -0.04 3.95 3.73 1ii8A1 SER 116 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 1ii8A1 LYS 117 H -0.00 0.04 0.06 -0.55 8.42 7.97 1ii8A1 LYS 117 HA -0.01 0.14 0.42 -0.75 4.32 4.12 1ii8A1 LYS 117 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1ii8A1 LYS 117 HB3 0.01 -0.06 0.10 -0.04 1.79 1.80 1ii8A1 LYS 117 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 1ii8A1 LYS 117 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1ii8A1 LYS 117 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1ii8A1 LYS 117 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1ii8A1 LYS 117 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1ii8A1 LYS 117 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1ii8A1 ALA 118 H 0.01 -0.02 -0.27 -0.55 8.40 7.57 1ii8A1 ALA 118 HA 0.04 0.03 0.28 -0.75 4.34 3.94 1ii8A1 ALA 118 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1ii8A1 ILE 119 H 0.02 0.37 -0.18 -0.55 8.25 7.91 1ii8A1 ILE 119 HA 0.13 -0.00 0.30 -0.75 4.18 3.86 1ii8A1 ILE 119 HB -0.02 0.09 0.10 -0.04 1.89 2.02 1ii8A1 ILE 119 HG12 0.03 -0.01 -0.03 -0.04 1.49 1.44 1ii8A1 ILE 119 HG13 -0.00 -0.00 -0.01 -0.04 1.21 1.16 1ii8A1 ILE 119 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 1ii8A1 ILE 119 HD13 -0.04 -0.00 -0.17 -0.04 0.88 0.64 1ii8A1 SER 120 H 0.01 0.43 -0.33 -0.55 8.46 8.03 1ii8A1 SER 120 HA 0.02 0.12 0.36 -0.75 4.49 4.23 1ii8A1 SER 120 HB2 -0.00 0.15 0.21 -0.04 3.95 4.27 1ii8A1 SER 120 HB3 -0.00 -0.01 0.16 -0.04 3.93 4.04 1ii8A1 ALA 121 H 0.04 0.53 -0.05 -0.55 8.40 8.37 1ii8A1 ALA 121 HA 0.02 -0.03 0.45 -0.75 4.34 4.03 1ii8A1 ALA 121 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 1ii8A1 PHE 122 H 0.19 0.59 0.03 -0.55 8.34 8.60 1ii8A1 PHE 122 HA 0.02 -0.05 0.29 -0.75 4.62 4.13 1ii8A1 PHE 122 HB2 0.02 -0.07 0.09 -0.04 3.15 3.15 1ii8A1 PHE 122 HB3 0.01 0.10 0.07 -0.04 3.06 3.20 1ii8A1 PHE 122 HD2 0.04 -0.03 -0.01 -0.04 7.28 7.24 1ii8A1 PHE 122 HE2 0.15 -0.03 -0.02 -0.04 7.38 7.44 1ii8A1 PHE 122 HZ 0.31 -0.02 0.00 -0.04 7.32 7.57 1ii8A1 MET 123 H 0.01 0.49 -0.70 -0.55 8.47 7.72 1ii8A1 MET 123 HA -0.29 -0.02 0.56 -0.75 4.52 4.02 1ii8A1 MET 123 HB2 -0.02 0.27 0.23 -0.04 2.15 2.59 1ii8A1 MET 123 HB3 -0.08 -0.07 -0.02 -0.04 2.03 1.82 1ii8A1 MET 123 HG2 -0.02 0.00 -0.06 -0.04 2.63 2.51 1ii8A1 MET 123 HG3 -0.15 0.18 0.01 -0.04 2.56 2.56 1ii8A1 MET 123 HE3 -0.65 -0.00 -0.03 -0.04 2.10 1.37 1ii8A1 GLU 124 H -0.01 0.62 0.17 -0.55 8.60 8.83 1ii8A1 GLU 124 HA 0.04 -0.15 0.32 -0.75 4.29 3.75 1ii8A1 GLU 124 HB2 0.01 0.12 0.26 -0.04 2.09 2.44 1ii8A1 GLU 124 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 1ii8A1 GLU 124 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 1ii8A1 GLU 124 HG3 0.01 -0.04 0.17 -0.04 2.34 2.45 1ii8A1 LYS 125 H -0.16 0.16 -1.17 -0.55 8.42 6.69 1ii8A1 LYS 125 HA -0.05 0.11 0.81 -0.75 4.32 4.44 1ii8A1 LYS 125 HB2 -0.03 -0.06 -0.06 -0.04 1.87 1.68 1ii8A1 LYS 125 HB3 -0.24 0.20 0.11 -0.04 1.79 1.81 1ii8A1 LYS 125 HG2 -0.06 0.03 -0.17 -0.04 1.46 1.21 1ii8A1 LYS 125 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1ii8A1 LYS 125 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.66 1ii8A1 LYS 125 HD3 0.14 0.04 -0.00 -0.04 1.68 1.82 1ii8A1 LYS 125 HE2 0.08 0.02 -0.03 -0.04 2.99 3.02 1ii8A1 LYS 125 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1ii8A1 LEU 126 H -0.40 0.34 0.12 -0.55 8.37 7.89 1ii8A1 LEU 126 HA -0.18 0.03 0.41 -0.75 4.35 3.86 1ii8A1 LEU 126 HB2 -0.69 0.03 0.15 -0.04 1.64 1.08 1ii8A1 LEU 126 HB3 -0.41 0.04 0.09 -0.04 1.64 1.32 1ii8A1 LEU 126 HG -0.26 -0.02 -0.05 -0.04 1.64 1.27 1ii8A1 LEU 126 HD13 -0.16 0.00 0.05 -0.04 0.93 0.77 1ii8A1 LEU 126 HD23 -0.88 -0.02 -0.07 -0.04 0.89 -0.11 1ii8A1 ILE 127 H -0.10 0.54 -0.29 -0.55 8.25 7.85 1ii8A1 ILE 127 HA -0.01 0.05 0.33 -0.75 4.18 3.80 1ii8A1 ILE 127 HB -0.07 0.20 0.04 -0.04 1.89 2.01 1ii8A1 ILE 127 HG12 0.20 -0.06 -0.12 -0.04 1.49 1.47 1ii8A1 ILE 127 HG13 0.08 0.01 -0.05 -0.04 1.21 1.22 1ii8A1 ILE 127 HG23 -0.20 -0.04 -0.09 -0.04 0.93 0.56 1ii8A1 ILE 127 HD13 0.18 -0.02 -0.05 -0.04 0.88 0.94 1ii8A1 PRO 128 HA 0.07 0.03 0.41 -0.51 4.44 4.44 1ii8A1 PRO 128 HB2 0.01 -0.17 0.02 -0.04 2.28 2.10 1ii8A1 PRO 128 HB3 0.01 0.20 0.15 -0.04 2.02 2.34 1ii8A1 PRO 128 HG2 0.01 -0.12 0.01 -0.04 2.03 1.89 1ii8A1 PRO 128 HG3 -0.00 0.10 0.03 -0.04 2.03 2.12 1ii8A1 PRO 128 HD2 0.01 0.13 0.05 -0.04 3.68 3.82 1ii8A1 PRO 128 HD3 -0.01 0.30 -0.01 -0.04 3.65 3.89 1ii8A1 TYR 129 H 0.12 0.19 0.18 -0.55 8.29 8.23 1ii8A1 TYR 129 HA -1.00 0.12 0.44 -0.75 4.56 3.36 1ii8A1 TYR 129 HB2 -0.27 0.12 0.14 -0.04 3.06 3.02 1ii8A1 TYR 129 HB3 -0.15 -0.03 0.13 -0.04 2.98 2.89 1ii8A1 TYR 129 HD2 -0.33 0.03 -0.17 -0.04 7.15 6.64 1ii8A1 TYR 129 HE2 -0.09 0.08 -0.08 -0.04 6.85 6.71 1ii8A1 ASN 130 H 0.01 0.09 -0.29 -0.55 8.53 7.79 1ii8A1 ASN 130 HA -0.21 0.18 0.67 -0.75 4.76 4.65 1ii8A1 ASN 130 HB2 0.05 -0.05 0.04 -0.04 2.88 2.88 1ii8A1 ASN 130 HB3 -0.02 0.05 -0.07 -0.04 2.79 2.71 1ii8A1 ASN 130 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 1ii8A1 ASN 130 HD22 0.09 -0.06 -0.01 -0.04 7.74 7.73 1ii8A1 ILE 131 H -0.07 0.33 -0.35 -0.55 8.25 7.61 1ii8A1 ILE 131 HA -0.06 0.25 0.71 -0.75 4.18 4.33 1ii8A1 ILE 131 HB 0.00 0.09 0.00 -0.04 1.89 1.94 1ii8A1 ILE 131 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 1ii8A1 ILE 131 HG13 -0.03 0.05 -0.05 -0.04 1.21 1.14 1ii8A1 ILE 131 HG23 -0.01 0.00 -0.23 -0.04 0.93 0.66 1ii8A1 ILE 131 HD13 -0.03 -0.02 -0.38 -0.04 0.88 0.42 1ii8A1 PHE 132 H 0.02 0.38 -0.06 -0.55 8.34 8.12 1ii8A1 PHE 132 HA -0.05 0.08 0.47 -0.75 4.62 4.36 1ii8A1 PHE 132 HB2 0.07 0.16 0.02 -0.04 3.15 3.37 1ii8A1 PHE 132 HB3 -0.15 -0.05 0.14 -0.04 3.06 2.95 1ii8A1 PHE 132 HD2 -0.03 0.03 -0.13 -0.04 7.28 7.11 1ii8A1 PHE 132 HE2 -0.12 -0.02 -0.12 -0.04 7.38 7.08 1ii8A1 PHE 132 HZ -0.13 -0.04 -0.13 -0.04 7.32 6.99 1ii8A1 LEU 133 H -0.15 0.30 0.01 -0.55 8.37 7.99 1ii8A1 LEU 133 HA 0.12 -0.03 0.27 -0.75 4.35 3.95 1ii8A1 LEU 133 HB2 -0.67 0.23 0.17 -0.04 1.64 1.33 1ii8A1 LEU 133 HB3 -0.26 0.02 -0.01 -0.04 1.64 1.35 1ii8A1 LEU 133 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 1ii8A1 LEU 133 HD13 -0.21 -0.01 0.05 -0.04 0.93 0.72 1ii8A1 LEU 133 HD23 0.20 -0.03 0.09 -0.04 0.89 1.12 1ii8A1 ASN 134 H -0.13 0.09 -1.14 -0.55 8.53 6.81 1ii8A1 ASN 134 HA -0.09 0.20 0.88 -0.75 4.76 4.99 1ii8A1 ASN 134 HB2 -0.11 -0.01 -0.11 -0.04 2.88 2.61 1ii8A1 ASN 134 HB3 -0.07 0.16 0.27 -0.04 2.79 3.11 1ii8A1 ASN 134 HD21 -0.04 -0.12 -0.09 -0.04 7.03 6.73 1ii8A1 ASN 134 HD22 -0.05 0.14 -0.11 -0.04 7.74 7.67 1ii8A1 ALA 135 H -0.13 -0.06 0.01 -0.55 8.40 7.67 1ii8A1 ALA 135 HA -0.08 0.04 0.48 -0.75 4.34 4.02 1ii8A1 ALA 135 HB3 -0.08 0.09 0.03 -0.04 1.41 1.41 1ii8A1 ILE 136 H -0.21 0.44 0.29 -0.55 8.25 8.21 1ii8A1 ILE 136 HA -0.19 0.17 0.81 -0.75 4.18 4.22 1ii8A1 ILE 136 HB -0.80 0.06 0.19 -0.04 1.89 1.29 1ii8A1 ILE 136 HG12 -0.19 0.03 -0.00 -0.04 1.49 1.29 1ii8A1 ILE 136 HG13 -0.19 0.04 -0.06 -0.04 1.21 0.97 1ii8A1 ILE 136 HG23 -0.60 -0.02 -0.16 -0.04 0.93 0.11 1ii8A1 ILE 136 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.65 1ii8A1 TYR 137 H -0.17 0.34 -0.03 -0.55 8.29 7.88 1ii8A1 TYR 137 HA -0.18 0.16 0.67 -0.75 4.56 4.46 1ii8A1 TYR 137 HB2 -0.16 -0.03 -0.06 -0.04 3.06 2.77 1ii8A1 TYR 137 HB3 -0.12 0.17 0.15 -0.04 2.98 3.13 1ii8A1 TYR 137 HD2 -0.03 0.08 -0.03 -0.04 7.15 7.13 1ii8A1 TYR 137 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.74 1ii8A1 ILE 138 H -0.10 0.34 -0.08 -0.55 8.25 7.86 1ii8A1 ILE 138 HA -0.21 0.05 0.37 -0.75 4.18 3.64 1ii8A1 ILE 138 HB -0.09 0.04 0.11 -0.04 1.89 1.91 1ii8A1 ILE 138 HG12 -0.07 -0.03 -0.03 -0.04 1.49 1.32 1ii8A1 ILE 138 HG13 -0.10 -0.03 -0.05 -0.04 1.21 0.99 1ii8A1 ILE 138 HG23 -0.10 -0.03 -0.07 -0.04 0.93 0.69 1ii8A1 ILE 138 HD13 -0.09 0.02 -0.24 -0.04 0.88 0.52 1ii8A1 ARG 139 H -0.45 0.23 0.25 -0.55 8.46 7.94 1ii8A1 ARG 139 HA -0.81 0.02 0.40 -0.75 4.34 3.19 1ii8A1 ARG 139 HB2 -0.57 0.11 0.13 -0.04 1.90 1.54 1ii8A1 ARG 139 HB3 -0.24 0.01 0.08 -0.04 1.80 1.62 1ii8A1 ARG 139 HG2 -0.08 0.09 -0.01 -0.04 1.67 1.63 1ii8A1 ARG 139 HG3 -0.05 -0.10 0.11 -0.04 1.67 1.58 1ii8A1 ARG 139 HD2 0.05 -0.05 0.00 -0.04 3.22 3.18 1ii8A1 ARG 139 HD3 0.10 -0.01 0.04 -0.04 3.22 3.31 1ii8A1 GLN 140 H -0.08 0.07 0.14 -0.55 8.47 8.05 1ii8A1 GLN 140 HA -0.04 0.05 0.39 -0.75 4.36 4.00 1ii8A1 GLN 140 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 1ii8A1 GLN 140 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1ii8A1 GLN 140 HG2 0.00 0.05 -0.19 -0.04 2.40 2.22 1ii8A1 GLN 140 HG3 0.00 -0.13 0.12 -0.04 2.39 2.34 1ii8A1 GLN 140 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 1ii8A1 GLN 140 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 1ii8A1 GLY 141 H -0.02 0.13 0.15 -0.55 8.43 8.14 1ii8A1 GLY 141 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.76 1ii8A1 GLY 141 HA3 -0.02 0.10 0.30 -0.51 4.01 3.88 1ii8A1 GLN 142 H -0.06 0.22 -0.52 -0.55 8.47 7.57 1ii8A1 GLN 142 HA -0.04 0.16 0.62 -0.75 4.36 4.34 1ii8A1 GLN 142 HB2 -0.08 0.04 0.03 -0.04 2.15 2.10 1ii8A1 GLN 142 HB3 -0.06 -0.01 -0.07 -0.04 2.02 1.83 1ii8A1 GLN 142 HG2 -0.06 -0.03 -0.04 -0.04 2.40 2.23 1ii8A1 GLN 142 HG3 -0.10 0.19 -0.20 -0.04 2.39 2.23 1ii8A1 GLN 142 HE21 -0.09 0.05 0.04 -0.04 6.97 6.93 1ii8A1 GLN 142 HE22 -0.06 -0.03 0.02 -0.04 7.69 7.58 1ii8A1 ILE 143 H -0.04 0.08 -0.04 -0.55 8.25 7.70 1ii8A1 ILE 143 HA -0.03 0.14 0.31 -0.75 4.18 3.85 1ii8A1 ILE 143 HB -0.02 -0.18 0.13 -0.04 1.89 1.78 1ii8A1 ILE 143 HG12 -0.03 0.08 0.02 -0.04 1.49 1.51 1ii8A1 ILE 143 HG13 -0.04 -0.01 0.04 -0.04 1.21 1.16 1ii8A1 ILE 143 HG23 -0.02 0.03 -0.10 -0.04 0.93 0.80 1ii8A1 ILE 143 HD13 -0.02 0.02 0.01 -0.04 0.88 0.84 1ii8A1 ASP 144 H -0.02 0.05 -0.17 -0.55 8.40 7.71 1ii8A1 ASP 144 HA -0.01 0.07 0.26 -0.75 4.63 4.19 1ii8A1 ASP 144 HB2 -0.01 0.12 -0.09 -0.04 2.71 2.69 1ii8A1 ASP 144 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 1ii8A1 ALA 145 H -0.02 0.17 -0.78 -0.55 8.40 7.23 1ii8A1 ALA 145 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 1ii8A1 ALA 145 HB3 -0.02 0.07 0.16 -0.04 1.41 1.58 1ii8A1 ILE 146 H -0.02 0.65 -0.58 -0.55 8.25 7.75 1ii8A1 ILE 146 HA -0.01 0.04 0.74 -0.75 4.18 4.19 1ii8A1 ILE 146 HB -0.02 0.03 0.03 -0.04 1.89 1.90 1ii8A1 ILE 146 HG12 -0.02 -0.12 -0.10 -0.04 1.49 1.21 1ii8A1 ILE 146 HG13 -0.02 0.48 0.09 -0.04 1.21 1.72 1ii8A1 ILE 146 HG23 -0.01 -0.04 0.02 -0.04 0.93 0.86 1ii8A1 ILE 146 HD13 -0.03 -0.05 -0.06 -0.04 0.88 0.70 1ii8A1 LEU 147 H -0.01 0.24 -0.03 -0.55 8.37 8.03 1ii8A1 LEU 147 HA -0.01 0.10 0.61 -0.75 4.35 4.30 1ii8A1 LEU 147 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 1ii8A1 LEU 147 HB3 -0.01 -0.03 0.20 -0.04 1.64 1.76 1ii8A1 LEU 147 HG -0.01 0.04 -0.18 -0.04 1.64 1.45 1ii8A1 LEU 147 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1ii8A1 LEU 147 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1ii8A1 GLU 148 H -0.01 0.25 -0.86 -0.55 8.60 7.44 1ii8A1 GLU 148 HA -0.00 0.01 0.54 -0.75 4.29 4.09 1ii8A1 GLU 148 HB2 -0.01 0.09 -0.09 -0.04 2.09 2.04 1ii8A1 GLU 148 HB3 -0.01 0.05 -0.07 -0.04 1.99 1.92 1ii8A1 GLU 148 HG2 -0.00 -0.06 -0.40 -0.04 2.34 1.83 1ii8A1 GLU 148 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.26 1ii8A1 SER 149 H -0.00 0.12 0.08 -0.55 8.46 8.11 1ii8A1 SER 149 HA -0.00 0.06 0.36 -0.75 4.49 4.15 1ii8A1 SER 149 HB2 -0.00 -0.06 0.23 -0.04 3.95 4.07 1ii8A1 SER 149 HB3 -0.00 0.07 -0.21 -0.04 3.93 3.75 1ii8A1 ASP 150 H -0.00 -0.03 0.29 -0.55 8.40 8.11 1ii8A1 ASP 150 HA -0.00 0.36 1.04 -0.75 4.63 5.27 1ii8A1 ASP 150 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.69 1ii8A1 ASP 150 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1ii8A1 GLU 151 H -0.00 0.02 0.28 -0.55 8.60 8.35 1ii8A1 GLU 151 HA -0.00 0.21 1.02 -0.75 4.29 4.76 1ii8A1 GLU 151 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 1ii8A1 GLU 151 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 1ii8A1 GLU 151 HG2 0.00 0.00 0.08 -0.04 2.34 2.39 1ii8A1 GLU 151 HG3 0.00 0.03 0.11 -0.04 2.34 2.44 1ii8A1 ALA 152 H -0.00 0.01 0.04 -0.55 8.40 7.91 1ii8A1 ALA 152 HA -0.00 0.07 0.49 -0.75 4.34 4.14 1ii8A1 ALA 152 HB3 -0.01 0.07 0.15 -0.04 1.41 1.59 1ii8A1 ARG 153 H -0.00 -0.06 -0.60 -0.55 8.46 7.25 1ii8A1 ARG 153 HA -0.01 0.15 0.50 -0.75 4.34 4.23 1ii8A1 ARG 153 HB2 -0.00 0.10 0.09 -0.04 1.90 2.05 1ii8A1 ARG 153 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 1ii8A1 ARG 153 HG2 -0.01 -0.03 0.10 -0.04 1.67 1.69 1ii8A1 ARG 153 HG3 -0.01 0.09 0.04 -0.04 1.67 1.75 1ii8A1 ARG 153 HD2 -0.00 -0.03 0.19 -0.04 3.22 3.33 1ii8A1 ARG 153 HD3 -0.01 -0.07 0.08 -0.04 3.22 3.19 1ii8A1 GLU 154 H -0.00 0.37 0.01 -0.55 8.60 8.42 1ii8A1 GLU 154 HA 0.00 0.02 0.31 -0.75 4.29 3.87 1ii8A1 GLU 154 HB2 0.00 0.06 0.20 -0.04 2.09 2.31 1ii8A1 GLU 154 HB3 0.00 0.02 0.13 -0.04 1.99 2.10 1ii8A1 GLU 154 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1ii8A1 GLU 154 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1ii8A1 LYS 155 H -0.00 0.30 -1.02 -0.55 8.42 7.15 1ii8A1 LYS 155 HA 0.00 -0.02 0.34 -0.75 4.32 3.89 1ii8A1 LYS 155 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 1ii8A1 LYS 155 HB3 -0.01 0.34 0.16 -0.04 1.79 2.25 1ii8A1 LYS 155 HG2 -0.01 -0.00 -0.21 -0.04 1.46 1.20 1ii8A1 LYS 155 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1ii8A1 LYS 155 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 1ii8A1 LYS 155 HD3 -0.01 0.05 0.06 -0.04 1.68 1.75 1ii8A1 LYS 155 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1ii8A1 LYS 155 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1ii8A1 VAL 156 H -0.01 0.51 0.11 -0.55 8.24 8.31 1ii8A1 VAL 156 HA -0.02 -0.04 0.39 -0.75 4.13 3.71 1ii8A1 VAL 156 HB -0.02 -0.09 0.19 -0.04 2.12 2.17 1ii8A1 VAL 156 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 1ii8A1 VAL 156 HG23 -0.02 0.15 0.08 -0.04 0.95 1.13 1ii8A1 VAL 157 H -0.01 0.46 -0.05 -0.55 8.24 8.08 1ii8A1 VAL 157 HA -0.01 -0.05 0.29 -0.75 4.13 3.61 1ii8A1 VAL 157 HB 0.00 0.04 -0.05 -0.04 2.12 2.07 1ii8A1 VAL 157 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1ii8A1 VAL 157 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.84 1ii8A1 ARG 158 H 0.00 0.66 -0.38 -0.55 8.46 8.19 1ii8A1 ARG 158 HA 0.02 -0.11 0.25 -0.75 4.34 3.75 1ii8A1 ARG 158 HB2 0.01 0.49 0.25 -0.04 1.90 2.61 1ii8A1 ARG 158 HB3 0.01 0.03 0.09 -0.04 1.80 1.89 1ii8A1 ARG 158 HG2 0.03 -0.16 -0.18 -0.04 1.67 1.32 1ii8A1 ARG 158 HG3 0.03 -0.02 -0.04 -0.04 1.67 1.60 1ii8A1 ARG 158 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.04 1ii8A1 ARG 158 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 1ii8A1 GLU 159 H -0.00 0.63 -0.13 -0.55 8.60 8.54 1ii8A1 GLU 159 HA -0.00 -0.07 0.52 -0.75 4.29 3.98 1ii8A1 GLU 159 HB2 -0.02 -0.19 0.29 -0.04 2.09 2.13 1ii8A1 GLU 159 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 1ii8A1 GLU 159 HG2 -0.01 0.50 0.18 -0.04 2.34 2.97 1ii8A1 GLU 159 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.20 1ii8A1 VAL 160 H -0.03 0.28 0.16 -0.55 8.24 8.11 1ii8A1 VAL 160 HA -0.04 0.03 0.38 -0.75 4.13 3.74 1ii8A1 VAL 160 HB -0.03 -0.02 0.01 -0.04 2.12 2.03 1ii8A1 VAL 160 HG13 -0.05 0.03 -0.21 -0.04 0.97 0.70 1ii8A1 VAL 160 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.88 1ii8A1 LEU 161 H -0.02 0.50 -0.00 -0.55 8.37 8.31 1ii8A1 LEU 161 HA -0.02 0.05 0.49 -0.75 4.35 4.12 1ii8A1 LEU 161 HB2 -0.01 -0.11 0.11 -0.04 1.64 1.60 1ii8A1 LEU 161 HB3 0.00 0.09 -0.04 -0.04 1.64 1.65 1ii8A1 LEU 161 HG -0.01 0.01 0.09 -0.04 1.64 1.69 1ii8A1 LEU 161 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 1ii8A1 LEU 161 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 1ii8A1 ASN 162 H -0.02 0.49 -0.73 -0.55 8.53 7.73 1ii8A1 ASN 162 HA -0.01 0.08 0.43 -0.75 4.76 4.50 1ii8A1 ASN 162 HB2 -0.03 0.13 -0.21 -0.04 2.88 2.73 1ii8A1 ASN 162 HB3 -0.04 0.09 0.14 -0.04 2.79 2.94 1ii8A1 ASN 162 HD21 -0.04 -0.09 0.06 -0.04 7.03 6.91 1ii8A1 ASN 162 HD22 -0.05 0.03 0.07 -0.04 7.74 7.75 1ii8A1 LEU 163 H 0.01 0.61 0.07 -0.55 8.37 8.51 1ii8A1 LEU 163 HA 0.04 0.16 0.82 -0.75 4.35 4.62 1ii8A1 LEU 163 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 1ii8A1 LEU 163 HB3 0.09 -0.10 0.13 -0.04 1.64 1.72 1ii8A1 LEU 163 HG 0.04 0.14 -0.22 -0.04 1.64 1.56 1ii8A1 LEU 163 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 1ii8A1 LEU 163 HD23 0.15 -0.01 0.00 -0.04 0.89 1.00 1ii8A1 ASP 164 H 0.02 0.26 -0.12 -0.55 8.40 8.01 1ii8A1 ASP 164 HA 0.04 0.04 0.34 -0.75 4.63 4.30 1ii8A1 ASP 164 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 1ii8A1 ASP 164 HB3 0.01 -0.12 0.12 -0.04 2.70 2.67 1ii8A1 LYS 165 H 0.00 0.16 -0.06 -0.55 8.42 7.97 1ii8A1 LYS 165 HA 0.02 0.00 0.30 -0.75 4.32 3.89 1ii8A1 LYS 165 HB2 -0.10 -0.00 0.08 -0.04 1.87 1.80 1ii8A1 LYS 165 HB3 -0.05 0.02 0.02 -0.04 1.79 1.74 1ii8A1 LYS 165 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 1ii8A1 LYS 165 HG3 -0.03 0.00 0.07 -0.04 1.46 1.47 1ii8A1 LYS 165 HD2 -0.07 0.09 0.04 -0.04 1.69 1.71 1ii8A1 LYS 165 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.59 1ii8A1 LYS 165 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1ii8A1 LYS 165 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 1ii8A1 PHE 166 H 0.00 0.17 -0.15 -0.55 8.34 7.81 1ii8A1 PHE 166 HA 0.03 -0.02 0.38 -0.75 4.62 4.26 1ii8A1 PHE 166 HB2 0.02 0.13 0.10 -0.04 3.15 3.37 1ii8A1 PHE 166 HB3 0.04 0.01 0.06 -0.04 3.06 3.13 1ii8A1 PHE 166 HD2 0.02 -0.01 0.07 -0.04 7.28 7.31 1ii8A1 PHE 166 HE2 0.00 0.01 0.02 -0.04 7.38 7.36 1ii8A1 PHE 166 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 1ii8A1 GLU 167 H 0.22 0.37 -0.01 -0.55 8.60 8.64 1ii8A1 GLU 167 HA 0.17 -0.04 0.39 -0.75 4.29 4.06 1ii8A1 GLU 167 HB2 0.10 0.12 0.20 -0.04 2.09 2.47 1ii8A1 GLU 167 HB3 0.05 0.01 0.13 -0.04 1.99 2.15 1ii8A1 GLU 167 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 1ii8A1 GLU 167 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.19 1ii8A1 THR 168 H 0.06 0.45 -0.08 -0.55 8.28 8.16 1ii8A1 THR 168 HA -0.01 -0.03 0.45 -0.75 4.39 4.05 1ii8A1 THR 168 HB 0.00 -0.04 0.07 -0.04 4.32 4.31 1ii8A1 THR 168 HG23 0.02 0.06 -0.06 -0.04 1.22 1.20 1ii8A1 ALA 169 H 0.12 0.69 -0.10 -0.55 8.40 8.57 1ii8A1 ALA 169 HA 0.07 -0.02 0.44 -0.75 4.34 4.07 1ii8A1 ALA 169 HB3 0.15 0.02 0.13 -0.04 1.41 1.67 1ii8A1 TYR 170 H 0.21 0.56 -0.03 -0.55 8.29 8.48 1ii8A1 TYR 170 HA 0.00 -0.03 0.45 -0.75 4.56 4.23 1ii8A1 TYR 170 HB2 -0.03 -0.04 0.09 -0.04 3.06 3.03 1ii8A1 TYR 170 HB3 -0.00 0.22 0.20 -0.04 2.98 3.36 1ii8A1 TYR 170 HD2 -0.02 -0.05 0.08 -0.04 7.15 7.11 1ii8A1 TYR 170 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1ii8A1 LYS 171 H -0.03 0.43 -0.12 -0.55 8.42 8.15 1ii8A1 LYS 171 HA -0.31 0.01 0.44 -0.75 4.32 3.72 1ii8A1 LYS 171 HB2 -0.09 0.03 0.19 -0.04 1.87 1.96 1ii8A1 LYS 171 HB3 -0.07 0.00 -0.01 -0.04 1.79 1.67 1ii8A1 LYS 171 HG2 -0.10 -0.02 0.00 -0.04 1.46 1.30 1ii8A1 LYS 171 HG3 -0.15 -0.03 0.08 -0.04 1.46 1.31 1ii8A1 LYS 171 HD2 -0.53 -0.02 -0.05 -0.04 1.69 1.05 1ii8A1 LYS 171 HD3 -0.21 0.03 -0.07 -0.04 1.68 1.39 1ii8A1 LYS 171 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1ii8A1 LYS 171 HE3 -0.19 -0.01 -0.01 -0.04 2.99 2.73 1ii8A1 LYS 172 H 0.02 0.52 -0.26 -0.55 8.42 8.14 1ii8A1 LYS 172 HA -0.01 0.09 0.74 -0.75 4.32 4.39 1ii8A1 LYS 172 HB2 0.02 0.06 0.16 -0.04 1.87 2.08 1ii8A1 LYS 172 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1ii8A1 LYS 172 HG2 0.01 0.54 0.17 -0.04 1.46 2.14 1ii8A1 LYS 172 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1ii8A1 LYS 172 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.50 1ii8A1 LYS 172 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1ii8A1 LYS 172 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1ii8A1 LYS 172 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1ii8A1 LEU 173 H 0.06 0.59 0.15 -0.55 8.37 8.63 1ii8A1 LEU 173 HA 0.04 0.03 0.42 -0.75 4.35 4.09 1ii8A1 LEU 173 HB2 0.11 0.06 0.16 -0.04 1.64 1.92 1ii8A1 LEU 173 HB3 0.05 -0.03 0.04 -0.04 1.64 1.67 1ii8A1 LEU 173 HG 0.06 0.12 0.11 -0.04 1.64 1.88 1ii8A1 LEU 173 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 1ii8A1 LEU 173 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1ii8A1 SER 174 H 0.09 0.50 -0.37 -0.55 8.46 8.13 1ii8A1 SER 174 HA 0.09 0.00 0.42 -0.75 4.49 4.25 1ii8A1 SER 174 HB2 0.06 0.51 0.22 -0.04 3.95 4.70 1ii8A1 SER 174 HB3 -0.05 0.04 0.03 -0.04 3.93 3.91 1ii8A1 GLU 175 H -0.00 0.36 -0.24 -0.55 8.60 8.17 1ii8A1 GLU 175 HA -0.01 -0.02 0.47 -0.75 4.29 3.98 1ii8A1 GLU 175 HB2 -0.00 0.12 0.21 -0.04 2.09 2.38 1ii8A1 GLU 175 HB3 -0.01 -0.08 0.08 -0.04 1.99 1.95 1ii8A1 GLU 175 HG2 -0.03 -0.10 0.11 -0.04 2.34 2.28 1ii8A1 GLU 175 HG3 -0.04 0.62 0.32 -0.04 2.34 3.20 1ii8A1 LEU 176 H 0.02 0.51 -0.43 -0.55 8.37 7.92 1ii8A1 LEU 176 HA 0.01 0.01 0.43 -0.75 4.35 4.05 1ii8A1 LEU 176 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1ii8A1 LEU 176 HB3 0.02 0.16 0.13 -0.04 1.64 1.91 1ii8A1 LEU 176 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 1ii8A1 LEU 176 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1ii8A1 LEU 176 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1ii8A1 LYS 177 H 0.02 0.42 -0.20 -0.55 8.42 8.10 1ii8A1 LYS 177 HA 0.01 0.06 0.55 -0.75 4.32 4.18 1ii8A1 LYS 177 HB2 0.02 0.04 0.13 -0.04 1.87 2.03 1ii8A1 LYS 177 HB3 0.03 0.15 0.23 -0.04 1.79 2.15 1ii8A1 LYS 177 HG2 0.01 -0.06 -0.17 -0.04 1.46 1.20 1ii8A1 LYS 177 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 1ii8A1 LYS 177 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1ii8A1 LYS 177 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1ii8A1 LYS 177 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1ii8A1 LYS 177 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ii8A1 LYS 178 H 0.01 0.55 0.01 -0.55 8.42 8.44 1ii8A1 LYS 178 HA 0.01 -0.01 0.43 -0.75 4.32 4.00 1ii8A1 LYS 178 HB2 0.01 0.14 0.22 -0.04 1.87 2.20 1ii8A1 LYS 178 HB3 0.00 0.04 -0.01 -0.04 1.79 1.79 1ii8A1 LYS 178 HG2 0.01 -0.02 0.07 -0.04 1.46 1.48 1ii8A1 LYS 178 HG3 0.00 0.01 0.03 -0.04 1.46 1.47 1ii8A1 LYS 178 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1ii8A1 LYS 178 HD3 0.01 -0.07 0.08 -0.04 1.68 1.65 1ii8A1 LYS 178 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1ii8A1 LYS 178 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 1ii8A1 THR 179 H 0.01 0.52 -0.30 -0.55 8.28 7.96 1ii8A1 THR 179 HA 0.01 -0.01 0.37 -0.75 4.39 4.01 1ii8A1 THR 179 HB 0.01 0.15 0.15 -0.04 4.32 4.58 1ii8A1 THR 179 HG23 0.00 0.09 -0.09 -0.04 1.22 1.18 1ii8A1 ILE 180 H 0.01 0.32 -0.83 -0.55 8.25 7.20 1ii8A1 ILE 180 HA -0.00 0.08 0.70 -0.75 4.18 4.21 1ii8A1 ILE 180 HB 0.00 0.18 0.31 -0.04 1.89 2.34 1ii8A1 ILE 180 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.42 1ii8A1 ILE 180 HG13 -0.00 0.43 0.16 -0.04 1.21 1.76 1ii8A1 ILE 180 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.72 1ii8A1 ILE 180 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.81 1ii8A1 ASN 181 H 0.01 0.60 0.20 -0.55 8.53 8.79 1ii8A1 ASN 181 HA 0.01 -0.02 0.38 -0.75 4.76 4.37 1ii8A1 ASN 181 HB2 0.01 0.07 0.16 -0.04 2.88 3.08 1ii8A1 ASN 181 HB3 0.01 -0.04 0.08 -0.04 2.79 2.80 1ii8A1 ASN 181 HD21 0.01 -0.00 0.03 -0.04 7.03 7.02 1ii8A1 ASN 181 HD22 0.00 -0.05 0.06 -0.04 7.74 7.72 1ii8A1 ASN 182 H 0.01 0.57 -0.25 -0.55 8.53 8.31 1ii8A1 ASN 182 HA 0.02 -0.01 0.37 -0.75 4.76 4.39 1ii8A1 ASN 182 HB2 0.02 0.06 0.06 -0.04 2.88 2.98 1ii8A1 ASN 182 HB3 0.02 -0.04 -0.01 -0.04 2.79 2.73 1ii8A1 ASN 182 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 1ii8A1 ASN 182 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 1ii8A1 ARG 183 H 0.03 0.33 -0.23 -0.55 8.46 8.03 1ii8A1 ARG 183 HA 0.10 -0.05 0.35 -0.75 4.34 3.99 1ii8A1 ARG 183 HB2 0.00 0.19 0.21 -0.04 1.90 2.26 1ii8A1 ARG 183 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 1ii8A1 ARG 183 HG2 0.03 0.03 0.21 -0.04 1.67 1.90 1ii8A1 ARG 183 HG3 0.01 0.04 0.21 -0.04 1.67 1.89 1ii8A1 ARG 183 HD2 0.08 -0.08 0.07 -0.04 3.22 3.26 1ii8A1 ARG 183 HD3 0.04 -0.01 0.07 -0.04 3.22 3.27 1ii8A1 ILE 184 H 0.03 0.51 -0.30 -0.55 8.25 7.93 1ii8A1 ILE 184 HA 0.04 -0.00 0.39 -0.75 4.18 3.85 1ii8A1 ILE 184 HB 0.02 0.17 0.23 -0.04 1.89 2.27 1ii8A1 ILE 184 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.41 1ii8A1 ILE 184 HG13 -0.01 0.06 -0.08 -0.04 1.21 1.14 1ii8A1 ILE 184 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.78 1ii8A1 ILE 184 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 1ii8A1 LYS 185 H 0.04 0.64 0.10 -0.55 8.42 8.65 1ii8A1 LYS 185 HA 0.03 -0.07 0.34 -0.75 4.32 3.86 1ii8A1 LYS 185 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 1ii8A1 LYS 185 HB3 0.03 0.19 0.21 -0.04 1.79 2.18 1ii8A1 LYS 185 HG2 0.02 -0.07 0.09 -0.04 1.46 1.45 1ii8A1 LYS 185 HG3 0.01 -0.03 0.02 -0.04 1.46 1.43 1ii8A1 LYS 185 HD2 0.02 0.06 -0.14 -0.04 1.69 1.58 1ii8A1 LYS 185 HD3 0.02 -0.06 -0.44 -0.04 1.68 1.16 1ii8A1 LYS 185 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ii8A1 LYS 185 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1ii8A1 GLU 186 H 0.07 0.63 -0.32 -0.55 8.60 8.43 1ii8A1 GLU 186 HA 0.01 -0.03 0.50 -0.75 4.29 4.03 1ii8A1 GLU 186 HB2 0.13 0.14 0.20 -0.04 2.09 2.52 1ii8A1 GLU 186 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1ii8A1 GLU 186 HG2 0.04 0.08 -0.08 -0.04 2.34 2.34 1ii8A1 GLU 186 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.28 1ii8A1 TYR 187 H 0.30 0.73 0.19 -0.55 8.29 8.97 1ii8A1 TYR 187 HA 0.00 -0.07 0.36 -0.75 4.56 4.10 1ii8A1 TYR 187 HB2 0.00 0.17 0.24 -0.04 3.06 3.44 1ii8A1 TYR 187 HB3 0.00 -0.07 0.08 -0.04 2.98 2.95 1ii8A1 TYR 187 HD2 0.00 0.10 0.11 -0.04 7.15 7.32 1ii8A1 TYR 187 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 1ii8A1 ARG 188 H 0.08 0.42 -0.86 -0.55 8.46 7.55 1ii8A1 ARG 188 HA 0.05 0.05 0.59 -0.75 4.34 4.27 1ii8A1 ARG 188 HB2 0.04 0.15 0.08 -0.04 1.90 2.13 1ii8A1 ARG 188 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1ii8A1 ARG 188 HG2 0.03 -0.04 -0.08 -0.04 1.67 1.53 1ii8A1 ARG 188 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 1ii8A1 ARG 188 HD2 0.07 0.01 -0.23 -0.04 3.22 3.03 1ii8A1 ARG 188 HD3 0.05 -0.00 -0.19 -0.04 3.22 3.04 1ii8A1 ASP 189 H 0.01 0.60 0.23 -0.55 8.40 8.70 1ii8A1 ASP 189 HA -0.00 -0.03 0.38 -0.75 4.63 4.22 1ii8A1 ASP 189 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 1ii8A1 ASP 189 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.73 1ii8A1 ILE 190 H -0.04 0.41 -0.57 -0.55 8.25 7.50 1ii8A1 ILE 190 HA -0.05 0.05 0.58 -0.75 4.18 4.00 1ii8A1 ILE 190 HB -0.16 0.08 0.03 -0.04 1.89 1.79 1ii8A1 ILE 190 HG12 -0.09 -0.04 -0.01 -0.04 1.49 1.31 1ii8A1 ILE 190 HG13 -0.11 0.14 -0.05 -0.04 1.21 1.14 1ii8A1 ILE 190 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1ii8A1 ILE 190 HD13 -0.26 -0.02 -0.07 -0.04 0.88 0.49 1ii8A1 LEU 191 H -0.02 0.43 -0.08 -0.55 8.37 8.16 1ii8A1 LEU 191 HA -0.01 -0.03 0.44 -0.75 4.35 4.00 1ii8A1 LEU 191 HB2 0.02 0.01 0.19 -0.04 1.64 1.82 1ii8A1 LEU 191 HB3 0.02 0.19 0.26 -0.04 1.64 2.07 1ii8A1 LEU 191 HG 0.01 -0.07 0.12 -0.04 1.64 1.65 1ii8A1 LEU 191 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 1ii8A1 LEU 191 HD23 0.01 0.00 -0.22 -0.04 0.89 0.64 1ii8A1 ALA 192 H -0.01 0.26 -0.50 -0.55 8.40 7.60 1ii8A1 ALA 192 HA 0.00 0.06 0.42 -0.75 4.34 4.06 1ii8A1 ALA 192 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1ii8A1 ARG 193 H -0.01 0.37 0.01 -0.55 8.46 8.27 1ii8A1 ARG 193 HA -0.01 -0.01 0.31 -0.75 4.34 3.87 1ii8A1 ARG 193 HB2 -0.02 0.01 0.16 -0.04 1.90 2.01 1ii8A1 ARG 193 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 1ii8A1 ARG 193 HG2 -0.01 -0.07 0.09 -0.04 1.67 1.64 1ii8A1 ARG 193 HG3 -0.01 0.06 0.22 -0.04 1.67 1.90 1ii8A1 ARG 193 HD2 -0.03 -0.00 0.13 -0.04 3.22 3.28 1ii8A1 ARG 193 HD3 -0.02 -0.07 0.04 -0.04 3.22 3.14 1ii8A1 THR 194 H -0.02 0.51 -0.20 -0.55 8.28 8.02 1ii8A1 THR 194 HA -0.01 -0.02 0.34 -0.75 4.39 3.95 1ii8A1 THR 194 HB -0.02 -0.03 0.13 -0.04 4.32 4.37 1ii8A1 THR 194 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1ii8A1 GLU 195 H -0.00 0.33 -0.13 -0.55 8.60 8.25 1ii8A1 GLU 195 HA -0.00 0.12 0.60 -0.75 4.29 4.26 1ii8A1 GLU 195 HB2 0.00 -0.09 0.06 -0.04 2.09 2.02 1ii8A1 GLU 195 HB3 0.00 0.10 0.15 -0.04 1.99 2.21 1ii8A1 GLU 195 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1ii8A1 GLU 195 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31