============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 8 1.000 18.950 30.704 24.720 -99.200 -91.000 PHE 35 1.000 7.957 25.209 47.286 -99.200 -91.000 TYR 39 0.840 11.446 29.618 49.261 -99.200 -91.000 HIS 54 0.900 14.183 17.436 31.399 -99.200 -91.000 PHE 72 1.000 0.120 26.719 40.650 -99.200 -91.000 PHE 77 1.000 -1.445 29.454 30.381 -99.200 -91.000 TYR 87 0.840 5.940 41.577 35.253 -99.200 -91.000 PHE 97 1.000 21.422 38.041 28.625 -99.200 -91.000 TYR 98 0.840 16.750 40.789 34.408 -99.200 -91.000 PHE 119 1.000 -4.515 23.698 42.281 -99.200 -91.000 HIS 133 0.900 9.308 32.762 32.880 -99.200 -91.000 HIS 137 0.900 11.341 27.653 32.330 -99.200 -91.000 PHE 143 1.000 13.359 35.988 29.187 -99.200 -91.000 TYR 146 0.840 6.589 33.791 24.219 -99.200 -91.000 HIS 163 0.900 26.166 29.657 29.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lryA1 ALA 1 HA 0.02 -0.09 0.18 -0.75 4.34 3.69 1lryA1 ALA 1 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 1lryA1 ILE 2 H 0.02 0.07 0.08 -0.55 8.25 7.86 1lryA1 ILE 2 HA 0.03 0.08 0.65 -0.75 4.18 4.19 1lryA1 ILE 2 HB 0.02 -0.03 0.08 -0.04 1.89 1.91 1lryA1 ILE 2 HG12 0.04 0.03 -0.13 -0.04 1.49 1.39 1lryA1 ILE 2 HG13 0.03 -0.07 0.00 -0.04 1.21 1.13 1lryA1 ILE 2 HG23 0.03 0.04 -0.02 -0.04 0.93 0.93 1lryA1 ILE 2 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1lryA1 LEU 3 H 0.01 0.13 0.16 -0.55 8.37 8.12 1lryA1 LEU 3 HA -0.00 0.14 0.83 -0.75 4.35 4.56 1lryA1 LEU 3 HB2 -0.02 -0.03 -0.00 -0.04 1.64 1.55 1lryA1 LEU 3 HB3 -0.02 0.10 -0.04 -0.04 1.64 1.64 1lryA1 LEU 3 HG -0.00 0.11 -0.20 -0.04 1.64 1.51 1lryA1 LEU 3 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.75 1lryA1 LEU 3 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1lryA1 ASN 4 H -0.01 0.13 0.12 -0.55 8.53 8.22 1lryA1 ASN 4 HA -0.00 0.10 0.61 -0.75 4.76 4.72 1lryA1 ASN 4 HB2 -0.00 -0.00 0.04 -0.04 2.88 2.88 1lryA1 ASN 4 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.84 1lryA1 ASN 4 HD21 -0.01 -0.01 -0.22 -0.04 7.03 6.75 1lryA1 ASN 4 HD22 -0.01 -0.03 -0.13 -0.04 7.74 7.53 1lryA1 ILE 5 H 0.00 0.16 0.16 -0.55 8.25 8.03 1lryA1 ILE 5 HA -0.01 0.24 0.79 -0.75 4.18 4.45 1lryA1 ILE 5 HB 0.02 0.00 0.14 -0.04 1.89 2.01 1lryA1 ILE 5 HG12 -0.01 -0.05 -0.17 -0.04 1.49 1.22 1lryA1 ILE 5 HG13 0.00 0.04 -0.01 -0.04 1.21 1.20 1lryA1 ILE 5 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1lryA1 ILE 5 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 1lryA1 LEU 6 H 0.01 0.57 0.34 -0.55 8.37 8.74 1lryA1 LEU 6 HA 0.00 -0.00 0.42 -0.75 4.35 4.01 1lryA1 LEU 6 HB2 0.06 -0.00 0.03 -0.04 1.64 1.68 1lryA1 LEU 6 HB3 0.04 -0.09 0.05 -0.04 1.64 1.61 1lryA1 LEU 6 HG 0.02 0.12 -0.05 -0.04 1.64 1.68 1lryA1 LEU 6 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1lryA1 LEU 6 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1lryA1 GLU 7 H -0.00 0.11 0.23 -0.55 8.60 8.39 1lryA1 GLU 7 HA 0.15 0.21 1.16 -0.75 4.29 5.05 1lryA1 GLU 7 HB2 -0.07 -0.06 0.06 -0.04 2.09 1.98 1lryA1 GLU 7 HB3 0.26 0.08 0.09 -0.04 1.99 2.38 1lryA1 GLU 7 HG2 0.12 0.04 0.01 -0.04 2.34 2.47 1lryA1 GLU 7 HG3 0.04 0.09 -0.29 -0.04 2.34 2.14 1lryA1 PHE 8 H 0.33 0.73 0.36 -0.55 8.34 9.22 1lryA1 PHE 8 HA 0.05 -0.06 0.46 -0.75 4.62 4.31 1lryA1 PHE 8 HB2 0.04 0.01 0.14 -0.04 3.15 3.29 1lryA1 PHE 8 HB3 0.04 0.02 0.13 -0.04 3.06 3.21 1lryA1 PHE 8 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 1lryA1 PHE 8 HE2 -0.12 0.04 -0.04 -0.04 7.38 7.22 1lryA1 PHE 8 HZ -0.11 0.00 -0.05 -0.04 7.32 7.12 1lryA1 PRO 9 HA -0.36 0.01 0.28 -0.51 4.44 3.87 1lryA1 PRO 9 HB2 -0.35 0.01 0.18 -0.04 2.28 2.07 1lryA1 PRO 9 HB3 -1.03 -0.02 0.09 -0.04 2.02 1.02 1lryA1 PRO 9 HG2 -0.13 0.02 0.03 -0.04 2.03 1.90 1lryA1 PRO 9 HG3 -0.25 0.03 0.10 -0.04 2.03 1.86 1lryA1 PRO 9 HD2 0.04 0.12 0.22 -0.04 3.68 4.01 1lryA1 PRO 9 HD3 -0.29 0.12 0.18 -0.04 3.65 3.61 1lryA1 ASP 10 H 0.09 0.57 0.24 -0.55 8.40 8.74 1lryA1 ASP 10 HA 0.01 0.12 0.54 -0.75 4.63 4.54 1lryA1 ASP 10 HB2 0.03 0.21 0.20 -0.04 2.71 3.10 1lryA1 ASP 10 HB3 0.07 -0.08 0.11 -0.04 2.70 2.76 1lryA1 PRO 11 HA 0.02 0.10 0.32 -0.51 4.44 4.36 1lryA1 PRO 11 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1lryA1 PRO 11 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 1lryA1 PRO 11 HG2 -0.00 -0.02 0.03 -0.04 2.03 2.00 1lryA1 PRO 11 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 1lryA1 PRO 11 HD2 -0.00 0.04 0.29 -0.04 3.68 3.97 1lryA1 PRO 11 HD3 -0.02 0.31 0.32 -0.04 3.65 4.22 1lryA1 ARG 12 H 0.03 0.08 -0.56 -0.55 8.46 7.45 1lryA1 ARG 12 HA -0.03 0.09 0.44 -0.75 4.34 4.09 1lryA1 ARG 12 HB2 0.06 0.01 0.00 -0.04 1.90 1.94 1lryA1 ARG 12 HB3 0.12 0.04 0.03 -0.04 1.80 1.95 1lryA1 ARG 12 HG2 0.03 0.02 0.00 -0.04 1.67 1.68 1lryA1 ARG 12 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.59 1lryA1 ARG 12 HD2 0.08 0.03 0.00 -0.04 3.22 3.30 1lryA1 ARG 12 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.21 1lryA1 LEU 13 H 0.06 0.53 -0.28 -0.55 8.37 8.14 1lryA1 LEU 13 HA 0.12 0.09 0.32 -0.75 4.35 4.12 1lryA1 LEU 13 HB2 0.12 0.14 -0.09 -0.04 1.64 1.78 1lryA1 LEU 13 HB3 0.13 -0.04 -0.02 -0.04 1.64 1.67 1lryA1 LEU 13 HG 0.10 -0.06 -0.11 -0.04 1.64 1.53 1lryA1 LEU 13 HD13 0.17 0.00 -0.29 -0.04 0.93 0.77 1lryA1 LEU 13 HD23 0.11 0.02 -0.12 -0.04 0.89 0.85 1lryA1 ARG 14 H 0.00 0.26 -0.91 -0.55 8.46 7.27 1lryA1 ARG 14 HA 0.00 0.22 0.84 -0.75 4.34 4.65 1lryA1 ARG 14 HB2 0.00 0.10 0.06 -0.04 1.90 2.02 1lryA1 ARG 14 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.70 1lryA1 ARG 14 HG2 0.00 -0.10 0.01 -0.04 1.67 1.53 1lryA1 ARG 14 HG3 -0.01 0.06 0.10 -0.04 1.67 1.78 1lryA1 ARG 14 HD2 0.04 0.04 -0.44 -0.04 3.22 2.82 1lryA1 ARG 14 HD3 0.06 -0.10 -0.17 -0.04 3.22 2.97 1lryA1 THR 15 H -0.10 0.37 -0.21 -0.55 8.28 7.79 1lryA1 THR 15 HA -0.12 -0.01 0.45 -0.75 4.39 3.96 1lryA1 THR 15 HB -0.70 -0.02 -0.02 -0.04 4.32 3.53 1lryA1 THR 15 HG23 -0.30 0.01 -0.08 -0.04 1.22 0.80 1lryA1 ILE 16 H -0.06 0.06 0.10 -0.55 8.25 7.81 1lryA1 ILE 16 HA 0.00 0.33 0.72 -0.75 4.18 4.48 1lryA1 ILE 16 HB -0.02 -0.11 0.16 -0.04 1.89 1.87 1lryA1 ILE 16 HG12 -0.01 0.12 -0.08 -0.04 1.49 1.48 1lryA1 ILE 16 HG13 -0.03 0.05 -0.11 -0.04 1.21 1.08 1lryA1 ILE 16 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 1lryA1 ILE 16 HD13 -0.02 -0.04 0.03 -0.04 0.88 0.82 1lryA1 ALA 17 H 0.05 0.69 0.24 -0.55 8.40 8.83 1lryA1 ALA 17 HA 0.10 -0.01 0.22 -0.75 4.34 3.89 1lryA1 ALA 17 HB3 0.07 -0.05 -0.23 -0.04 1.41 1.16 1lryA1 LYS 18 H 0.06 0.50 0.07 -0.55 8.42 8.50 1lryA1 LYS 18 HA 0.02 0.20 0.79 -0.75 4.32 4.58 1lryA1 LYS 18 HB2 0.04 0.08 0.23 -0.04 1.87 2.18 1lryA1 LYS 18 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 1lryA1 LYS 18 HG2 0.02 0.01 0.06 -0.04 1.46 1.50 1lryA1 LYS 18 HG3 0.02 0.09 0.02 -0.04 1.46 1.55 1lryA1 LYS 18 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1lryA1 LYS 18 HD3 0.02 -0.02 0.05 -0.04 1.68 1.70 1lryA1 LYS 18 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1lryA1 LYS 18 HE3 0.01 0.00 0.04 -0.04 2.99 3.01 1lryA1 PRO 19 HA 0.02 -0.05 0.48 -0.51 4.44 4.38 1lryA1 PRO 19 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1lryA1 PRO 19 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 1lryA1 PRO 19 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1lryA1 PRO 19 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1lryA1 PRO 19 HD2 0.01 0.07 0.21 -0.04 3.68 3.94 1lryA1 PRO 19 HD3 0.02 0.27 0.30 -0.04 3.65 4.19 1lryA1 VAL 20 H 0.02 0.16 0.19 -0.55 8.24 8.06 1lryA1 VAL 20 HA 0.02 0.06 0.68 -0.75 4.13 4.13 1lryA1 VAL 20 HB 0.02 0.02 0.16 -0.04 2.12 2.28 1lryA1 VAL 20 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1lryA1 VAL 20 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 1lryA1 GLU 21 H 0.01 0.18 0.19 -0.55 8.60 8.44 1lryA1 GLU 21 HA 0.01 0.14 0.58 -0.75 4.29 4.27 1lryA1 GLU 21 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 1lryA1 GLU 21 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 1lryA1 GLU 21 HG2 0.01 0.02 -0.04 -0.04 2.34 2.28 1lryA1 GLU 21 HG3 0.01 0.14 0.03 -0.04 2.34 2.48 1lryA1 VAL 22 H 0.01 0.11 0.06 -0.55 8.24 7.87 1lryA1 VAL 22 HA 0.01 0.28 0.78 -0.75 4.13 4.44 1lryA1 VAL 22 HB 0.01 -0.09 -0.03 -0.04 2.12 1.97 1lryA1 VAL 22 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1lryA1 VAL 22 HG23 0.01 0.02 -0.21 -0.04 0.95 0.74 1lryA1 VAL 23 H 0.02 0.26 0.00 -0.55 8.24 7.97 1lryA1 VAL 23 HA 0.02 0.10 0.82 -0.75 4.13 4.31 1lryA1 VAL 23 HB 0.02 0.08 0.11 -0.04 2.12 2.30 1lryA1 VAL 23 HG13 0.02 0.05 -0.05 -0.04 0.97 0.96 1lryA1 VAL 23 HG23 0.03 -0.01 -0.31 -0.04 0.95 0.62 1lryA1 ASP 24 H 0.01 0.14 -0.13 -0.55 8.40 7.88 1lryA1 ASP 24 HA 0.01 0.24 0.55 -0.75 4.63 4.67 1lryA1 ASP 24 HB2 0.01 -0.10 0.22 -0.04 2.71 2.80 1lryA1 ASP 24 HB3 0.01 0.10 0.05 -0.04 2.70 2.82 1lryA1 ASP 25 H 0.01 0.16 0.17 -0.55 8.40 8.20 1lryA1 ASP 25 HA 0.01 0.20 0.61 -0.75 4.63 4.69 1lryA1 ASP 25 HB2 0.01 -0.03 0.16 -0.04 2.71 2.80 1lryA1 ASP 25 HB3 0.01 0.06 -0.00 -0.04 2.70 2.73 1lryA1 ALA 26 H 0.01 0.09 0.04 -0.55 8.40 7.99 1lryA1 ALA 26 HA 0.01 0.12 0.37 -0.75 4.34 4.08 1lryA1 ALA 26 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1lryA1 VAL 27 H 0.01 0.01 -0.61 -0.55 8.24 7.09 1lryA1 VAL 27 HA 0.01 0.12 0.42 -0.75 4.13 3.92 1lryA1 VAL 27 HB 0.02 0.06 -0.03 -0.04 2.12 2.13 1lryA1 VAL 27 HG13 0.02 0.03 -0.19 -0.04 0.97 0.78 1lryA1 VAL 27 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1lryA1 ARG 28 H 0.02 0.30 -0.17 -0.55 8.46 8.06 1lryA1 ARG 28 HA 0.04 0.05 0.47 -0.75 4.34 4.15 1lryA1 ARG 28 HB2 0.02 0.04 0.19 -0.04 1.90 2.12 1lryA1 ARG 28 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 1lryA1 ARG 28 HG2 0.04 -0.02 0.06 -0.04 1.67 1.70 1lryA1 ARG 28 HG3 0.03 0.05 0.03 -0.04 1.67 1.73 1lryA1 ARG 28 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 1lryA1 ARG 28 HD3 0.02 0.05 0.01 -0.04 3.22 3.25 1lryA1 GLN 29 H 0.02 0.57 -0.19 -0.55 8.47 8.33 1lryA1 GLN 29 HA 0.03 0.04 0.37 -0.75 4.36 4.04 1lryA1 GLN 29 HB2 0.02 -0.02 0.05 -0.04 2.15 2.15 1lryA1 GLN 29 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 1lryA1 GLN 29 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.31 1lryA1 GLN 29 HG3 0.01 0.04 -0.19 -0.04 2.39 2.21 1lryA1 GLN 29 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 1lryA1 GLN 29 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1lryA1 LEU 30 H 0.01 0.36 -0.26 -0.55 8.37 7.94 1lryA1 LEU 30 HA -0.00 0.04 0.32 -0.75 4.35 3.96 1lryA1 LEU 30 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 1lryA1 LEU 30 HB3 -0.00 0.15 0.16 -0.04 1.64 1.90 1lryA1 LEU 30 HG -0.03 -0.02 -0.24 -0.04 1.64 1.31 1lryA1 LEU 30 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1lryA1 LEU 30 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.77 1lryA1 ILE 31 H 0.02 0.49 -0.23 -0.55 8.25 7.97 1lryA1 ILE 31 HA -0.05 -0.01 0.30 -0.75 4.18 3.66 1lryA1 ILE 31 HB 0.07 0.13 0.20 -0.04 1.89 2.25 1lryA1 ILE 31 HG12 -0.01 -0.06 -0.05 -0.04 1.49 1.33 1lryA1 ILE 31 HG13 0.01 0.23 0.05 -0.04 1.21 1.46 1lryA1 ILE 31 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.88 1lryA1 ILE 31 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.74 1lryA1 ASP 32 H 0.09 0.62 -0.13 -0.55 8.40 8.44 1lryA1 ASP 32 HA 0.27 -0.05 0.37 -0.75 4.63 4.46 1lryA1 ASP 32 HB2 0.07 0.15 0.19 -0.04 2.71 3.08 1lryA1 ASP 32 HB3 0.08 -0.01 -0.00 -0.04 2.70 2.73 1lryA1 ASP 33 H 0.04 0.58 -0.10 -0.55 8.40 8.38 1lryA1 ASP 33 HA 0.05 0.17 0.47 -0.75 4.63 4.56 1lryA1 ASP 33 HB2 0.01 0.03 0.15 -0.04 2.71 2.85 1lryA1 ASP 33 HB3 0.01 -0.03 -0.00 -0.04 2.70 2.63 1lryA1 MET 34 H -0.01 0.63 -0.25 -0.55 8.47 8.29 1lryA1 MET 34 HA -0.06 -0.01 0.39 -0.75 4.52 4.08 1lryA1 MET 34 HB2 -0.14 0.19 0.15 -0.04 2.15 2.31 1lryA1 MET 34 HB3 -0.22 -0.10 -0.14 -0.04 2.03 1.53 1lryA1 MET 34 HG2 -0.08 -0.04 -0.10 -0.04 2.63 2.36 1lryA1 MET 34 HG3 -0.06 0.10 -0.10 -0.04 2.56 2.45 1lryA1 MET 34 HE3 -0.05 -0.02 -0.18 -0.04 2.10 1.81 1lryA1 PHE 35 H 0.08 0.52 -0.10 -0.55 8.34 8.29 1lryA1 PHE 35 HA -0.26 -0.01 0.46 -0.75 4.62 4.06 1lryA1 PHE 35 HB2 -0.01 0.15 0.19 -0.04 3.15 3.44 1lryA1 PHE 35 HB3 -0.02 -0.03 -0.06 -0.04 3.06 2.91 1lryA1 PHE 35 HD2 -0.23 0.01 -0.13 -0.04 7.28 6.89 1lryA1 PHE 35 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.26 1lryA1 PHE 35 HZ -0.01 -0.02 -0.26 -0.04 7.32 6.99 1lryA1 GLU 36 H 0.15 0.63 -0.08 -0.55 8.60 8.76 1lryA1 GLU 36 HA 0.25 -0.03 0.38 -0.75 4.29 4.14 1lryA1 GLU 36 HB2 0.12 0.06 0.09 -0.04 2.09 2.32 1lryA1 GLU 36 HB3 0.07 0.25 0.09 -0.04 1.99 2.36 1lryA1 GLU 36 HG2 0.08 -0.05 -0.21 -0.04 2.34 2.12 1lryA1 GLU 36 HG3 0.10 -0.07 -0.01 -0.04 2.34 2.32 1lryA1 THR 37 H 0.03 0.62 -0.07 -0.55 8.28 8.32 1lryA1 THR 37 HA 0.03 -0.00 0.44 -0.75 4.39 4.11 1lryA1 THR 37 HB -0.03 0.08 0.10 -0.04 4.32 4.43 1lryA1 THR 37 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1lryA1 MET 38 H -0.06 0.42 -0.41 -0.55 8.47 7.87 1lryA1 MET 38 HA -0.03 -0.02 0.35 -0.75 4.52 4.07 1lryA1 MET 38 HB2 -0.15 0.05 -0.01 -0.04 2.15 2.00 1lryA1 MET 38 HB3 -0.25 0.14 0.10 -0.04 2.03 1.98 1lryA1 MET 38 HG2 -0.08 0.15 -0.32 -0.04 2.63 2.33 1lryA1 MET 38 HG3 -0.08 -0.06 -0.28 -0.04 2.56 2.10 1lryA1 MET 38 HE3 -0.10 0.01 -0.16 -0.04 2.10 1.80 1lryA1 TYR 39 H -0.06 0.66 -0.04 -0.55 8.29 8.30 1lryA1 TYR 39 HA 0.05 0.03 0.53 -0.75 4.56 4.42 1lryA1 TYR 39 HB2 0.06 0.08 0.19 -0.04 3.06 3.35 1lryA1 TYR 39 HB3 0.04 -0.06 0.02 -0.04 2.98 2.93 1lryA1 TYR 39 HD2 0.06 0.01 -0.05 -0.04 7.15 7.13 1lryA1 TYR 39 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.70 1lryA1 GLU 40 H 0.15 0.70 -0.07 -0.55 8.60 8.84 1lryA1 GLU 40 HA 0.08 -0.05 0.32 -0.75 4.29 3.89 1lryA1 GLU 40 HB2 0.08 -0.10 0.09 -0.04 2.09 2.12 1lryA1 GLU 40 HB3 0.06 0.10 0.20 -0.04 1.99 2.32 1lryA1 GLU 40 HG2 0.04 -0.10 -0.02 -0.04 2.34 2.22 1lryA1 GLU 40 HG3 0.04 0.08 -0.24 -0.04 2.34 2.18 1lryA1 ALA 41 H 0.06 0.33 -0.38 -0.55 8.40 7.87 1lryA1 ALA 41 HA 0.04 -0.04 0.29 -0.75 4.34 3.88 1lryA1 ALA 41 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1lryA1 PRO 42 HA 0.07 0.28 0.22 -0.51 4.44 4.50 1lryA1 PRO 42 HB2 0.08 -0.05 -0.00 -0.04 2.28 2.26 1lryA1 PRO 42 HB3 0.08 0.21 0.05 -0.04 2.02 2.32 1lryA1 PRO 42 HG2 0.04 -0.09 0.09 -0.04 2.03 2.03 1lryA1 PRO 42 HG3 0.04 -0.05 0.06 -0.04 2.03 2.05 1lryA1 PRO 42 HD2 0.05 -0.02 0.47 -0.04 3.68 4.13 1lryA1 PRO 42 HD3 0.04 0.14 0.03 -0.04 3.65 3.82 1lryA1 GLY 43 H 0.05 0.74 0.32 -0.55 8.43 8.99 1lryA1 GLY 43 HA2 0.03 0.11 0.78 -0.51 4.01 4.42 1lryA1 GLY 43 HA3 0.02 -0.00 0.36 -0.51 4.01 3.88 1lryA1 ILE 44 H -0.00 0.11 0.14 -0.55 8.25 7.95 1lryA1 ILE 44 HA 0.04 0.35 0.89 -0.75 4.18 4.70 1lryA1 ILE 44 HB 0.02 -0.00 0.14 -0.04 1.89 2.00 1lryA1 ILE 44 HG12 -0.04 -0.01 0.03 -0.04 1.49 1.43 1lryA1 ILE 44 HG13 -0.04 -0.03 -0.21 -0.04 1.21 0.88 1lryA1 ILE 44 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1lryA1 ILE 44 HD13 -0.05 -0.01 -0.02 -0.04 0.88 0.75 1lryA1 GLY 45 H -0.02 0.23 -0.13 -0.55 8.43 7.98 1lryA1 GLY 45 HA2 -0.03 0.16 0.50 -0.51 4.01 4.13 1lryA1 GLY 45 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 1lryA1 LEU 46 H -0.05 0.54 0.24 -0.55 8.37 8.54 1lryA1 LEU 46 HA -0.07 0.01 0.58 -0.75 4.35 4.11 1lryA1 LEU 46 HB2 -0.09 0.11 -0.26 -0.04 1.64 1.37 1lryA1 LEU 46 HB3 -0.15 -0.02 -0.07 -0.04 1.64 1.36 1lryA1 LEU 46 HG -0.10 0.06 -0.17 -0.04 1.64 1.38 1lryA1 LEU 46 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.80 1lryA1 LEU 46 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.66 1lryA1 ALA 47 H -0.15 0.15 0.23 -0.55 8.40 8.09 1lryA1 ALA 47 HA -0.03 0.31 1.15 -0.75 4.34 5.01 1lryA1 ALA 47 HB3 0.02 -0.00 0.15 -0.04 1.41 1.54 1lryA1 ALA 48 H -0.02 0.56 0.38 -0.55 8.40 8.77 1lryA1 ALA 48 HA -0.07 0.02 0.35 -0.75 4.34 3.88 1lryA1 ALA 48 HB3 -0.04 0.05 0.22 -0.04 1.41 1.60 1lryA1 THR 49 H 0.02 0.05 -0.26 -0.55 8.28 7.53 1lryA1 THR 49 HA 0.04 0.06 0.32 -0.75 4.39 4.05 1lryA1 THR 49 HB 0.12 -0.06 -0.04 -0.04 4.32 4.30 1lryA1 THR 49 HG23 0.24 0.05 -0.05 -0.04 1.22 1.42 1lryA1 GLN 50 H -0.09 0.32 -0.13 -0.55 8.47 8.02 1lryA1 GLN 50 HA -0.01 0.09 0.35 -0.75 4.36 4.03 1lryA1 GLN 50 HB2 -0.13 0.11 0.08 -0.04 2.15 2.17 1lryA1 GLN 50 HB3 -0.08 0.02 0.08 -0.04 2.02 1.99 1lryA1 GLN 50 HG2 -0.43 0.04 0.07 -0.04 2.40 2.05 1lryA1 GLN 50 HG3 -0.55 -0.06 0.15 -0.04 2.39 1.89 1lryA1 GLN 50 HE21 0.02 -0.17 0.08 -0.04 6.97 6.86 1lryA1 GLN 50 HE22 -0.04 0.08 0.03 -0.04 7.69 7.72 1lryA1 VAL 51 H -0.07 0.28 -0.56 -0.55 8.24 7.35 1lryA1 VAL 51 HA -0.03 0.33 1.01 -0.75 4.13 4.69 1lryA1 VAL 51 HB -0.04 -0.01 0.09 -0.04 2.12 2.11 1lryA1 VAL 51 HG13 -0.05 -0.01 -0.29 -0.04 0.97 0.59 1lryA1 VAL 51 HG23 -0.07 -0.02 -0.08 -0.04 0.95 0.74 1lryA1 ASN 52 H -0.07 0.43 -0.20 -0.55 8.53 8.14 1lryA1 ASN 52 HA -0.21 0.07 0.26 -0.75 4.76 4.12 1lryA1 ASN 52 HB2 -0.01 -0.02 -0.26 -0.04 2.88 2.54 1lryA1 ASN 52 HB3 -0.05 0.09 0.18 -0.04 2.79 2.97 1lryA1 ASN 52 HD21 0.06 -0.04 0.04 -0.04 7.03 7.04 1lryA1 ASN 52 HD22 0.00 0.02 0.06 -0.04 7.74 7.78 1lryA1 VAL 53 H -0.28 0.56 -0.12 -0.55 8.24 7.85 1lryA1 VAL 53 HA -0.21 0.13 0.79 -0.75 4.13 4.07 1lryA1 VAL 53 HB -0.11 -0.00 0.13 -0.04 2.12 2.09 1lryA1 VAL 53 HG13 -0.06 -0.03 -0.12 -0.04 0.97 0.72 1lryA1 VAL 53 HG23 -0.08 0.04 -0.15 -0.04 0.95 0.72 1lryA1 HIS 54 H -0.20 0.21 -0.10 -0.55 8.41 7.78 1lryA1 HIS 54 HA 0.01 0.16 0.76 -0.75 4.63 4.81 1lryA1 HIS 54 HB2 0.01 -0.01 0.13 -0.04 3.26 3.35 1lryA1 HIS 54 HB3 0.01 0.07 -0.12 -0.04 3.20 3.12 1lryA1 HIS 54 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.87 1lryA1 HIS 54 HE1 0.02 0.13 -0.04 -0.04 7.75 7.81 1lryA1 LYS 55 H 0.01 0.44 -0.04 -0.55 8.42 8.28 1lryA1 LYS 55 HA 0.04 0.43 0.78 -0.75 4.32 4.81 1lryA1 LYS 55 HB2 0.00 -0.05 -0.13 -0.04 1.87 1.65 1lryA1 LYS 55 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 1lryA1 LYS 55 HG2 0.02 0.11 -0.15 -0.04 1.46 1.39 1lryA1 LYS 55 HG3 -0.01 -0.12 -0.43 -0.04 1.46 0.86 1lryA1 LYS 55 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.52 1lryA1 LYS 55 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1lryA1 LYS 55 HE2 0.00 0.03 -0.07 -0.04 2.99 2.91 1lryA1 LYS 55 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.85 1lryA1 ARG 56 H 0.03 0.47 -0.00 -0.55 8.46 8.40 1lryA1 ARG 56 HA 0.04 0.09 0.54 -0.75 4.34 4.25 1lryA1 ARG 56 HB2 0.03 -0.17 0.27 -0.04 1.90 1.99 1lryA1 ARG 56 HB3 0.04 0.07 0.09 -0.04 1.80 1.96 1lryA1 ARG 56 HG2 0.04 0.07 -0.38 -0.04 1.67 1.35 1lryA1 ARG 56 HG3 0.03 -0.02 -0.93 -0.04 1.67 0.71 1lryA1 ARG 56 HD2 0.02 0.11 -0.08 -0.04 3.22 3.22 1lryA1 ARG 56 HD3 0.02 -0.09 -0.00 -0.04 3.22 3.11 1lryA1 ILE 57 H 0.03 0.34 0.29 -0.55 8.25 8.36 1lryA1 ILE 57 HA 0.05 0.15 0.86 -0.75 4.18 4.47 1lryA1 ILE 57 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 1lryA1 ILE 57 HG12 0.02 0.05 -0.07 -0.04 1.49 1.46 1lryA1 ILE 57 HG13 0.02 -0.11 -0.79 -0.04 1.21 0.28 1lryA1 ILE 57 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.67 1lryA1 ILE 57 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 1lryA1 VAL 58 H 0.10 1.00 0.39 -0.55 8.24 9.18 1lryA1 VAL 58 HA 0.01 0.18 1.12 -0.75 4.13 4.68 1lryA1 VAL 58 HB 0.17 -0.00 0.11 -0.04 2.12 2.35 1lryA1 VAL 58 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.77 1lryA1 VAL 58 HG23 0.04 -0.02 -0.17 -0.04 0.95 0.76 1lryA1 VAL 59 H -0.07 0.67 0.38 -0.55 8.24 8.67 1lryA1 VAL 59 HA -0.19 0.18 0.97 -0.75 4.13 4.34 1lryA1 VAL 59 HB -0.33 0.11 0.05 -0.04 2.12 1.92 1lryA1 VAL 59 HG13 -0.91 -0.02 -0.25 -0.04 0.97 -0.25 1lryA1 VAL 59 HG23 -0.63 0.01 -0.10 -0.04 0.95 0.19 1lryA1 MET 60 H 0.01 0.60 0.36 -0.55 8.47 8.89 1lryA1 MET 60 HA 0.03 0.11 0.52 -0.75 4.52 4.43 1lryA1 MET 60 HB2 0.16 0.02 -0.37 -0.04 2.15 1.92 1lryA1 MET 60 HB3 0.27 -0.05 -0.09 -0.04 2.03 2.12 1lryA1 MET 60 HG2 0.10 -0.12 -0.02 -0.04 2.63 2.55 1lryA1 MET 60 HG3 0.04 0.29 0.21 -0.04 2.56 3.06 1lryA1 MET 60 HE3 -0.09 -0.00 -0.21 -0.04 2.10 1.76 1lryA1 ASP 61 H 0.09 0.56 -0.04 -0.55 8.40 8.46 1lryA1 ASP 61 HA 0.14 0.17 0.38 -0.75 4.63 4.57 1lryA1 ASP 61 HB2 0.28 0.08 -0.20 -0.04 2.71 2.83 1lryA1 ASP 61 HB3 0.23 0.10 0.07 -0.04 2.70 3.06 1lryA1 LEU 62 H 0.08 0.17 0.05 -0.55 8.37 8.12 1lryA1 LEU 62 HA 0.04 0.22 0.72 -0.75 4.35 4.57 1lryA1 LEU 62 HB2 0.04 -0.00 0.13 -0.04 1.64 1.76 1lryA1 LEU 62 HB3 0.01 -0.03 0.20 -0.04 1.64 1.78 1lryA1 LEU 62 HG 0.06 -0.01 -0.01 -0.04 1.64 1.64 1lryA1 LEU 62 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 1lryA1 LEU 62 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.79 1lryA1 SER 63 H 0.07 0.23 -0.56 -0.55 8.46 7.66 1lryA1 SER 63 HA 0.03 0.19 0.99 -0.75 4.49 4.94 1lryA1 SER 63 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 1lryA1 SER 63 HB3 0.03 -0.01 -0.15 -0.04 3.93 3.76 1lryA1 GLU 64 H 0.01 0.06 0.12 -0.55 8.60 8.25 1lryA1 GLU 64 HA 0.02 0.11 0.36 -0.75 4.29 4.03 1lryA1 GLU 64 HB2 -0.00 -0.16 0.20 -0.04 2.09 2.09 1lryA1 GLU 64 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 1lryA1 GLU 64 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 1lryA1 GLU 64 HG3 0.01 -0.04 0.13 -0.04 2.34 2.40 1lryA1 ASP 65 H -0.01 0.01 0.07 -0.55 8.40 7.93 1lryA1 ASP 65 HA -0.04 0.14 0.57 -0.75 4.63 4.55 1lryA1 ASP 65 HB2 -0.04 0.05 -0.02 -0.04 2.71 2.65 1lryA1 ASP 65 HB3 -0.03 0.05 0.08 -0.04 2.70 2.75 1lryA1 LYS 66 H -0.12 0.17 0.09 -0.55 8.42 8.00 1lryA1 LYS 66 HA -0.03 0.11 0.26 -0.75 4.32 3.90 1lryA1 LYS 66 HB2 -0.36 -0.01 0.22 -0.04 1.87 1.69 1lryA1 LYS 66 HB3 -0.81 0.04 0.11 -0.04 1.79 1.09 1lryA1 LYS 66 HG2 -0.21 -0.09 0.15 -0.04 1.46 1.27 1lryA1 LYS 66 HG3 -0.45 0.01 0.07 -0.04 1.46 1.05 1lryA1 LYS 66 HD2 -0.24 0.03 0.04 -0.04 1.69 1.47 1lryA1 LYS 66 HD3 -0.63 0.02 0.03 -0.04 1.68 1.06 1lryA1 LYS 66 HE2 0.02 0.08 0.03 -0.04 2.99 3.07 1lryA1 LYS 66 HE3 -0.04 -0.03 -0.19 -0.04 2.99 2.69 1lryA1 SER 67 H -0.02 0.78 0.01 -0.55 8.46 8.69 1lryA1 SER 67 HA -0.05 0.25 0.82 -0.75 4.49 4.76 1lryA1 SER 67 HB2 -0.03 0.01 0.09 -0.04 3.95 3.97 1lryA1 SER 67 HB3 -0.03 -0.07 -0.15 -0.04 3.93 3.64 1lryA1 GLU 68 H 0.04 0.09 -0.12 -0.55 8.60 8.06 1lryA1 GLU 68 HA 0.00 0.30 0.95 -0.75 4.29 4.79 1lryA1 GLU 68 HB2 0.05 -0.09 0.02 -0.04 2.09 2.02 1lryA1 GLU 68 HB3 0.04 -0.03 0.14 -0.04 1.99 2.09 1lryA1 GLU 68 HG2 0.01 -0.03 -0.34 -0.04 2.34 1.93 1lryA1 GLU 68 HG3 0.02 -0.04 -0.11 -0.04 2.34 2.17 1lryA1 PRO 69 HA 0.18 0.17 0.54 -0.51 4.44 4.83 1lryA1 PRO 69 HB2 -0.38 -0.01 -0.02 -0.04 2.28 1.83 1lryA1 PRO 69 HB3 -0.54 0.04 0.05 -0.04 2.02 1.53 1lryA1 PRO 69 HG2 -0.11 0.00 0.05 -0.04 2.03 1.93 1lryA1 PRO 69 HG3 -0.18 0.06 0.01 -0.04 2.03 1.88 1lryA1 PRO 69 HD2 -0.04 0.21 -0.58 -0.04 3.68 3.23 1lryA1 PRO 69 HD3 -0.02 0.15 -0.16 -0.04 3.65 3.59 1lryA1 ARG 70 H 0.27 0.86 0.47 -0.55 8.46 9.51 1lryA1 ARG 70 HA -0.03 0.11 0.92 -0.75 4.34 4.58 1lryA1 ARG 70 HB2 0.17 -0.07 0.00 -0.04 1.90 1.96 1lryA1 ARG 70 HB3 -0.16 -0.02 -0.11 -0.04 1.80 1.46 1lryA1 ARG 70 HG2 0.06 0.30 -0.12 -0.04 1.67 1.87 1lryA1 ARG 70 HG3 0.09 -0.11 -0.08 -0.04 1.67 1.53 1lryA1 ARG 70 HD2 -0.07 0.14 -0.13 -0.04 3.22 3.12 1lryA1 ARG 70 HD3 -0.04 -0.04 -0.09 -0.04 3.22 3.01 1lryA1 VAL 71 H -0.17 0.16 0.17 -0.55 8.24 7.85 1lryA1 VAL 71 HA 0.01 0.25 1.02 -0.75 4.13 4.66 1lryA1 VAL 71 HB -0.01 -0.18 0.11 -0.04 2.12 2.00 1lryA1 VAL 71 HG13 0.04 0.03 -0.21 -0.04 0.97 0.79 1lryA1 VAL 71 HG23 0.18 0.02 -0.14 -0.04 0.95 0.97 1lryA1 PHE 72 H 0.18 0.96 0.28 -0.55 8.34 9.21 1lryA1 PHE 72 HA 0.20 0.14 0.87 -0.75 4.62 5.08 1lryA1 PHE 72 HB2 0.05 -0.03 0.07 -0.04 3.15 3.20 1lryA1 PHE 72 HB3 0.06 0.00 -0.10 -0.04 3.06 2.98 1lryA1 PHE 72 HD2 0.11 0.03 -0.28 -0.04 7.28 7.10 1lryA1 PHE 72 HE2 0.20 -0.02 -0.22 -0.04 7.38 7.30 1lryA1 PHE 72 HZ 0.10 -0.03 -0.16 -0.04 7.32 7.19 1lryA1 ILE 73 H 0.15 0.38 0.21 -0.55 8.25 8.44 1lryA1 ILE 73 HA 0.08 0.13 1.02 -0.75 4.18 4.66 1lryA1 ILE 73 HB 0.07 0.13 0.10 -0.04 1.89 2.15 1lryA1 ILE 73 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.46 1lryA1 ILE 73 HG13 0.06 -0.06 -0.26 -0.04 1.21 0.91 1lryA1 ILE 73 HG23 0.04 0.03 -0.06 -0.04 0.93 0.90 1lryA1 ILE 73 HD13 0.04 0.01 -0.12 -0.04 0.88 0.76 1lryA1 ASN 74 H 0.05 0.52 0.22 -0.55 8.53 8.77 1lryA1 ASN 74 HA 0.03 -0.02 0.38 -0.75 4.76 4.40 1lryA1 ASN 74 HB2 0.01 0.10 -0.07 -0.04 2.88 2.88 1lryA1 ASN 74 HB3 0.01 0.03 0.20 -0.04 2.79 2.98 1lryA1 ASN 74 HD21 0.02 0.33 0.00 -0.04 7.03 7.34 1lryA1 ASN 74 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1lryA1 PRO 75 HA 0.03 0.38 0.61 -0.51 4.44 4.95 1lryA1 PRO 75 HB2 0.03 -0.02 -0.08 -0.04 2.28 2.16 1lryA1 PRO 75 HB3 0.11 -0.07 -0.15 -0.04 2.02 1.86 1lryA1 PRO 75 HG2 0.06 0.05 -0.12 -0.04 2.03 1.97 1lryA1 PRO 75 HG3 0.06 -0.00 -0.15 -0.04 2.03 1.90 1lryA1 PRO 75 HD2 0.05 0.02 0.02 -0.04 3.68 3.73 1lryA1 PRO 75 HD3 0.09 0.06 -0.34 -0.04 3.65 3.42 1lryA1 GLU 76 H 0.05 0.24 0.23 -0.55 8.60 8.57 1lryA1 GLU 76 HA 0.06 0.00 0.39 -0.75 4.29 3.98 1lryA1 GLU 76 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 1lryA1 GLU 76 HB3 -0.01 0.20 0.13 -0.04 1.99 2.27 1lryA1 GLU 76 HG2 -0.01 0.20 -0.11 -0.04 2.34 2.37 1lryA1 GLU 76 HG3 -0.01 -0.08 -0.04 -0.04 2.34 2.16 1lryA1 PHE 77 H -0.13 0.24 0.17 -0.55 8.34 8.06 1lryA1 PHE 77 HA -0.03 0.46 0.84 -0.75 4.62 5.14 1lryA1 PHE 77 HB2 -0.03 -0.11 -0.21 -0.04 3.15 2.76 1lryA1 PHE 77 HB3 -0.06 -0.06 -0.23 -0.04 3.06 2.67 1lryA1 PHE 77 HD2 -0.03 -0.06 -0.26 -0.04 7.28 6.88 1lryA1 PHE 77 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.23 1lryA1 PHE 77 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 1lryA1 GLU 78 H 0.13 0.20 0.23 -0.55 8.60 8.62 1lryA1 GLU 78 HA -0.18 0.25 0.90 -0.75 4.29 4.50 1lryA1 GLU 78 HB2 0.00 -0.06 0.07 -0.04 2.09 2.07 1lryA1 GLU 78 HB3 -0.03 0.08 -0.03 -0.04 1.99 1.96 1lryA1 GLU 78 HG2 -0.09 0.07 -0.09 -0.04 2.34 2.18 1lryA1 GLU 78 HG3 -0.06 -0.05 -0.49 -0.04 2.34 1.70 1lryA1 PRO 79 HA 0.09 0.10 0.68 -0.51 4.44 4.81 1lryA1 PRO 79 HB2 0.02 0.02 0.17 -0.04 2.28 2.45 1lryA1 PRO 79 HB3 0.06 0.08 0.13 -0.04 2.02 2.25 1lryA1 PRO 79 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 1lryA1 PRO 79 HG3 0.11 0.02 -0.01 -0.04 2.03 2.11 1lryA1 PRO 79 HD2 -0.06 0.12 0.21 -0.04 3.68 3.91 1lryA1 PRO 79 HD3 -0.19 0.19 0.17 -0.04 3.65 3.78 1lryA1 LEU 80 H 0.05 0.46 0.41 -0.55 8.37 8.74 1lryA1 LEU 80 HA 0.02 0.12 0.57 -0.75 4.35 4.31 1lryA1 LEU 80 HB2 0.03 0.00 -0.02 -0.04 1.64 1.61 1lryA1 LEU 80 HB3 0.02 -0.03 0.12 -0.04 1.64 1.71 1lryA1 LEU 80 HG 0.04 0.00 -0.08 -0.04 1.64 1.57 1lryA1 LEU 80 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1lryA1 LEU 80 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.77 1lryA1 THR 81 H 0.03 0.23 -0.20 -0.55 8.28 7.79 1lryA1 THR 81 HA 0.01 0.18 0.71 -0.75 4.39 4.53 1lryA1 THR 81 HB 0.02 0.13 -0.17 -0.04 4.32 4.25 1lryA1 THR 81 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1lryA1 GLU 82 H 0.01 0.17 0.13 -0.55 8.60 8.36 1lryA1 GLU 82 HA 0.01 0.17 0.49 -0.75 4.29 4.21 1lryA1 GLU 82 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 1lryA1 GLU 82 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 1lryA1 GLU 82 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1lryA1 GLU 82 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1lryA1 ASP 83 H 0.01 -0.07 -0.52 -0.55 8.40 7.27 1lryA1 ASP 83 HA 0.01 0.10 0.50 -0.75 4.63 4.50 1lryA1 ASP 83 HB2 0.01 -0.09 0.07 -0.04 2.71 2.66 1lryA1 ASP 83 HB3 0.01 0.09 0.05 -0.04 2.70 2.80 1lryA1 MET 84 H 0.01 0.18 0.21 -0.55 8.47 8.32 1lryA1 MET 84 HA 0.01 0.16 0.75 -0.75 4.52 4.68 1lryA1 MET 84 HB2 0.01 -0.03 -0.03 -0.04 2.15 2.05 1lryA1 MET 84 HB3 0.00 -0.02 -0.10 -0.04 2.03 1.88 1lryA1 MET 84 HG2 0.01 0.09 -0.27 -0.04 2.63 2.42 1lryA1 MET 84 HG3 0.01 -0.00 -0.12 -0.04 2.56 2.41 1lryA1 MET 84 HE3 0.00 0.01 -0.20 -0.04 2.10 1.88 1lryA1 ASP 85 H 0.00 0.51 0.21 -0.55 8.40 8.57 1lryA1 ASP 85 HA 0.02 0.05 0.76 -0.75 4.63 4.71 1lryA1 ASP 85 HB2 0.01 -0.02 -0.19 -0.04 2.71 2.47 1lryA1 ASP 85 HB3 0.00 0.14 -0.12 -0.04 2.70 2.68 1lryA1 GLN 86 H 0.03 0.16 0.14 -0.55 8.47 8.25 1lryA1 GLN 86 HA 0.03 0.25 0.77 -0.75 4.36 4.66 1lryA1 TYR 87 H 0.09 0.65 0.24 -0.55 8.29 8.72 1lryA1 TYR 87 HA -0.03 0.11 0.79 -0.75 4.56 4.68 1lryA1 TYR 87 HB2 -0.04 0.01 -0.30 -0.04 3.06 2.69 1lryA1 TYR 87 HB3 -0.05 0.02 -0.01 -0.04 2.98 2.90 1lryA1 TYR 87 HD2 -0.06 -0.02 -0.34 -0.04 7.15 6.69 1lryA1 TYR 87 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.69 1lryA1 GLN 88 H -0.48 0.18 0.04 -0.55 8.47 7.67 1lryA1 GLN 88 HA -0.01 0.06 0.20 -0.75 4.36 3.86 1lryA1 GLN 88 HB2 -0.13 -0.03 0.01 -0.04 2.15 1.96 1lryA1 GLN 88 HB3 -0.23 0.01 0.13 -0.04 2.02 1.89 1lryA1 GLN 88 HG2 0.02 0.02 -0.36 -0.04 2.40 2.04 1lryA1 GLN 88 HG3 0.04 -0.03 -0.36 -0.04 2.39 2.00 1lryA1 GLN 88 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1lryA1 GLN 88 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.61 1lryA1 GLU 89 H 0.02 0.45 0.31 -0.55 8.60 8.83 1lryA1 GLU 89 HA 0.04 0.10 0.75 -0.75 4.29 4.43 1lryA1 GLU 89 HB2 -0.23 -0.02 0.11 -0.04 2.09 1.91 1lryA1 GLU 89 HB3 -0.22 0.06 0.05 -0.04 1.99 1.83 1lryA1 GLU 89 HG2 0.06 -0.04 -0.12 -0.04 2.34 2.20 1lryA1 GLU 89 HG3 0.14 0.19 0.01 -0.04 2.34 2.63 1lryA1 GLY 90 H -0.09 0.16 0.22 -0.55 8.43 8.18 1lryA1 GLY 90 HA2 -0.25 0.35 0.97 -0.51 4.01 4.57 1lryA1 GLY 90 HA3 0.30 0.04 0.29 -0.51 4.01 4.13 1lryA1 CYS 91 H 0.08 0.45 0.18 -0.55 8.50 8.66 1lryA1 CYS 91 HA 0.17 0.14 0.78 -0.75 4.58 4.91 1lryA1 CYS 91 HB2 0.49 0.09 -0.17 -0.04 2.97 3.35 1lryA1 CYS 91 HB3 0.55 0.02 0.03 -0.04 2.97 3.53 1lryA1 LEU 92 H 0.15 0.20 0.15 -0.55 8.37 8.33 1lryA1 LEU 92 HA 0.10 0.15 0.44 -0.75 4.35 4.28 1lryA1 LEU 92 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 1lryA1 LEU 92 HB3 0.05 0.11 0.09 -0.04 1.64 1.85 1lryA1 LEU 92 HG 0.06 -0.10 0.07 -0.04 1.64 1.63 1lryA1 LEU 92 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1lryA1 LEU 92 HD23 0.06 0.04 -0.15 -0.04 0.89 0.80 1lryA1 SER 93 H 0.20 -0.09 -0.31 -0.55 8.46 7.72 1lryA1 SER 93 HA 0.13 0.38 0.85 -0.75 4.49 5.10 1lryA1 SER 93 HB2 0.24 -0.12 0.06 -0.04 3.95 4.08 1lryA1 SER 93 HB3 0.16 0.00 0.20 -0.04 3.93 4.25 1lryA1 VAL 94 H 0.23 0.17 -0.46 -0.55 8.24 7.63 1lryA1 VAL 94 HA 0.27 0.17 0.70 -0.75 4.13 4.51 1lryA1 VAL 94 HB 0.52 -0.06 0.17 -0.04 2.12 2.70 1lryA1 VAL 94 HG13 0.05 -0.01 0.03 -0.04 0.97 0.99 1lryA1 VAL 94 HG23 -0.07 -0.04 -0.18 -0.04 0.95 0.62 1lryA1 PRO 95 HA 0.03 0.00 0.57 -0.51 4.44 4.53 1lryA1 PRO 95 HB2 0.04 0.02 -0.03 -0.04 2.28 2.28 1lryA1 PRO 95 HB3 0.08 0.09 0.08 -0.04 2.02 2.23 1lryA1 PRO 95 HG2 0.14 0.00 0.07 -0.04 2.03 2.20 1lryA1 PRO 95 HG3 0.13 0.12 0.01 -0.04 2.03 2.25 1lryA1 PRO 95 HD2 0.26 0.11 -0.09 -0.04 3.68 3.91 1lryA1 PRO 95 HD3 0.17 0.16 -0.48 -0.04 3.65 3.47 1lryA1 GLY 96 H -0.20 0.14 0.16 -0.55 8.43 7.99 1lryA1 GLY 96 HA2 -0.17 -0.01 0.36 -0.51 4.01 3.69 1lryA1 GLY 96 HA3 -0.47 0.19 0.75 -0.51 4.01 3.97 1lryA1 PHE 97 H -0.26 0.33 -0.28 -0.55 8.34 7.58 1lryA1 PHE 97 HA -0.15 0.13 0.83 -0.75 4.62 4.68 1lryA1 PHE 97 HB2 0.06 0.04 0.02 -0.04 3.15 3.23 1lryA1 PHE 97 HB3 0.04 -0.06 -0.06 -0.04 3.06 2.94 1lryA1 PHE 97 HD2 0.02 -0.00 -0.18 -0.04 7.28 7.07 1lryA1 PHE 97 HE2 0.02 0.02 -0.06 -0.04 7.38 7.33 1lryA1 PHE 97 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.24 1lryA1 TYR 98 H 0.17 0.22 0.09 -0.55 8.29 8.23 1lryA1 TYR 98 HA 0.02 0.35 0.88 -0.75 4.56 5.07 1lryA1 TYR 98 HB2 0.03 -0.04 0.02 -0.04 3.06 3.02 1lryA1 TYR 98 HB3 -0.03 0.02 -0.30 -0.04 2.98 2.63 1lryA1 TYR 98 HD2 -0.02 -0.02 -0.15 -0.04 7.15 6.92 1lryA1 TYR 98 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.74 1lryA1 GLU 99 H 0.20 0.46 0.17 -0.55 8.60 8.88 1lryA1 GLU 99 HA 0.16 0.17 1.01 -0.75 4.29 4.88 1lryA1 GLU 99 HB2 0.42 0.01 -0.08 -0.04 2.09 2.39 1lryA1 GLU 99 HB3 0.18 0.03 -0.06 -0.04 1.99 2.10 1lryA1 GLU 99 HG2 0.40 -0.02 -0.31 -0.04 2.34 2.36 1lryA1 GLU 99 HG3 0.14 -0.01 -0.14 -0.04 2.34 2.28 1lryA1 ASN 100 H 0.08 0.15 0.08 -0.55 8.53 8.30 1lryA1 ASN 100 HA 0.03 0.04 0.12 -0.75 4.76 4.20 1lryA1 ASN 100 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 1lryA1 ASN 100 HB3 0.04 0.01 0.12 -0.04 2.79 2.91 1lryA1 ASN 100 HD21 -0.04 0.05 -0.39 -0.04 7.03 6.61 1lryA1 ASN 100 HD22 -0.05 -0.04 -0.28 -0.04 7.74 7.33 1lryA1 VAL 101 H 0.07 0.69 0.50 -0.55 8.24 8.95 1lryA1 VAL 101 HA 0.04 0.15 0.91 -0.75 4.13 4.47 1lryA1 VAL 101 HB 0.03 -0.01 0.18 -0.04 2.12 2.28 1lryA1 VAL 101 HG13 -0.25 0.00 -0.14 -0.04 0.97 0.54 1lryA1 VAL 101 HG23 0.24 0.06 0.01 -0.04 0.95 1.22 1lryA1 ASP 102 H -0.06 0.20 0.15 -0.55 8.40 8.15 1lryA1 ASP 102 HA -0.01 0.27 0.93 -0.75 4.63 5.06 1lryA1 ASP 102 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.68 1lryA1 ASP 102 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 1lryA1 ARG 103 H -0.03 0.72 0.38 -0.55 8.46 8.97 1lryA1 ARG 103 HA -0.05 0.18 0.75 -0.75 4.34 4.46 1lryA1 ARG 103 HB2 -0.07 -0.02 -0.10 -0.04 1.90 1.67 1lryA1 ARG 103 HB3 -0.05 0.06 -0.04 -0.04 1.80 1.73 1lryA1 ARG 103 HG2 -0.20 0.08 -0.13 -0.04 1.67 1.39 1lryA1 ARG 103 HG3 -0.16 -0.08 -0.59 -0.04 1.67 0.79 1lryA1 ARG 103 HD2 -0.10 -0.04 -0.11 -0.04 3.22 2.93 1lryA1 ARG 103 HD3 -0.09 -0.00 -0.13 -0.04 3.22 2.97 1lryA1 PRO 104 HA 0.02 0.33 0.57 -0.51 4.44 4.85 1lryA1 PRO 104 HB2 0.08 -0.06 -0.09 -0.04 2.28 2.17 1lryA1 PRO 104 HB3 0.05 0.11 0.06 -0.04 2.02 2.20 1lryA1 PRO 104 HG2 0.11 0.03 0.03 -0.04 2.03 2.17 1lryA1 PRO 104 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1lryA1 PRO 104 HD2 0.06 0.09 0.12 -0.04 3.68 3.91 1lryA1 PRO 104 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1lryA1 GLN 105 H 0.01 0.29 -0.12 -0.55 8.47 8.10 1lryA1 GLN 105 HA -0.01 0.09 0.39 -0.75 4.36 4.08 1lryA1 GLN 105 HB2 0.01 -0.07 0.01 -0.04 2.15 2.06 1lryA1 GLN 105 HB3 0.00 -0.04 -0.07 -0.04 2.02 1.87 1lryA1 GLN 105 HG2 0.01 -0.04 -0.13 -0.04 2.40 2.20 1lryA1 GLN 105 HG3 0.01 -0.01 -0.53 -0.04 2.39 1.81 1lryA1 GLN 105 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1lryA1 GLN 105 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.59 1lryA1 LYS 106 H 0.02 0.09 -0.01 -0.55 8.42 7.97 1lryA1 LYS 106 HA 0.01 0.43 1.16 -0.75 4.32 5.17 1lryA1 LYS 106 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.77 1lryA1 LYS 106 HB3 0.02 -0.09 0.10 -0.04 1.79 1.78 1lryA1 LYS 106 HG2 0.02 -0.07 -0.16 -0.04 1.46 1.21 1lryA1 LYS 106 HG3 0.02 0.22 -0.08 -0.04 1.46 1.58 1lryA1 LYS 106 HD2 0.02 0.00 -0.10 -0.04 1.69 1.58 1lryA1 LYS 106 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.56 1lryA1 LYS 106 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.86 1lryA1 LYS 106 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1lryA1 VAL 107 H 0.02 0.45 0.23 -0.55 8.24 8.38 1lryA1 VAL 107 HA 0.11 0.19 1.07 -0.75 4.13 4.74 1lryA1 VAL 107 HB 0.40 -0.04 -0.15 -0.04 2.12 2.29 1lryA1 VAL 107 HG13 0.13 0.01 -0.38 -0.04 0.97 0.70 1lryA1 VAL 107 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 1lryA1 ARG 108 H 0.13 0.53 0.35 -0.55 8.46 8.91 1lryA1 ARG 108 HA 0.07 0.15 1.24 -0.75 4.34 5.04 1lryA1 ARG 108 HB2 0.05 -0.03 0.11 -0.04 1.90 1.98 1lryA1 ARG 108 HB3 0.05 -0.03 0.26 -0.04 1.80 2.04 1lryA1 ARG 108 HG2 0.04 -0.03 -0.08 -0.04 1.67 1.55 1lryA1 ARG 108 HG3 0.05 0.30 0.07 -0.04 1.67 2.05 1lryA1 ARG 108 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1lryA1 ARG 108 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1lryA1 ILE 109 H 0.08 0.09 0.06 -0.55 8.25 7.92 1lryA1 ILE 109 HA 0.11 0.13 0.59 -0.75 4.18 4.26 1lryA1 ILE 109 HB 0.17 -0.06 -0.09 -0.04 1.89 1.87 1lryA1 ILE 109 HG12 -0.09 0.04 -0.14 -0.04 1.49 1.25 1lryA1 ILE 109 HG13 0.02 -0.10 -0.12 -0.04 1.21 0.98 1lryA1 ILE 109 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1lryA1 ILE 109 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.58 1lryA1 LYS 110 H 0.02 0.34 0.29 -0.55 8.42 8.52 1lryA1 LYS 110 HA -0.14 0.13 0.84 -0.75 4.32 4.40 1lryA1 LYS 110 HB2 -0.01 -0.00 -0.19 -0.04 1.87 1.63 1lryA1 LYS 110 HB3 -0.03 0.02 0.13 -0.04 1.79 1.87 1lryA1 LYS 110 HG2 -0.06 0.03 -0.03 -0.04 1.46 1.36 1lryA1 LYS 110 HG3 -0.07 0.04 0.14 -0.04 1.46 1.53 1lryA1 LYS 110 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.57 1lryA1 LYS 110 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1lryA1 LYS 110 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1lryA1 LYS 110 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 1lryA1 ALA 111 H -0.64 0.38 0.23 -0.55 8.40 7.83 1lryA1 ALA 111 HA -0.12 0.39 0.57 -0.75 4.34 4.43 1lryA1 ALA 111 HB3 -0.04 -0.07 -0.07 -0.04 1.41 1.19 1lryA1 LEU 112 H 0.00 0.18 0.21 -0.55 8.37 8.22 1lryA1 LEU 112 HA 0.07 0.25 0.35 -0.75 4.35 4.27 1lryA1 LEU 112 HB2 0.06 -0.06 0.03 -0.04 1.64 1.62 1lryA1 LEU 112 HB3 0.06 -0.18 -0.25 -0.04 1.64 1.23 1lryA1 LEU 112 HG 0.00 0.13 -0.26 -0.04 1.64 1.47 1lryA1 LEU 112 HD13 0.02 0.00 -0.09 -0.04 0.93 0.83 1lryA1 LEU 112 HD23 -0.00 0.07 -0.18 -0.04 0.89 0.74 1lryA1 ASP 113 H 0.32 0.41 0.14 -0.55 8.40 8.73 1lryA1 ASP 113 HA 0.14 0.31 0.47 -0.75 4.63 4.80 1lryA1 ASP 113 HB2 -0.08 -0.09 0.25 -0.04 2.71 2.75 1lryA1 ASP 113 HB3 -0.15 0.12 0.15 -0.04 2.70 2.78 1lryA1 ARG 114 H -0.01 0.00 0.17 -0.55 8.46 8.07 1lryA1 ARG 114 HA 0.04 0.12 0.30 -0.75 4.34 4.04 1lryA1 ARG 114 HB2 0.03 0.05 0.06 -0.04 1.90 2.00 1lryA1 ARG 114 HB3 0.05 0.03 0.11 -0.04 1.80 1.94 1lryA1 ARG 114 HG2 -0.01 -0.10 0.05 -0.04 1.67 1.58 1lryA1 ARG 114 HG3 0.00 0.05 -0.01 -0.04 1.67 1.68 1lryA1 ARG 114 HD2 -0.04 0.05 0.06 -0.04 3.22 3.24 1lryA1 ARG 114 HD3 0.00 0.07 0.05 -0.04 3.22 3.30 1lryA1 ASP 115 H 0.03 -0.09 -0.53 -0.55 8.40 7.26 1lryA1 ASP 115 HA 0.02 0.22 0.69 -0.75 4.63 4.81 1lryA1 ASP 115 HB2 0.02 -0.08 -0.03 -0.04 2.71 2.58 1lryA1 ASP 115 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 1lryA1 GLY 116 H 0.06 0.30 -0.30 -0.55 8.43 7.94 1lryA1 GLY 116 HA2 0.05 0.09 0.14 -0.51 4.01 3.78 1lryA1 GLY 116 HA3 0.04 0.14 0.61 -0.51 4.01 4.28 1lryA1 ASN 117 H 0.08 -0.12 -0.01 -0.55 8.53 7.93 1lryA1 ASN 117 HA 0.05 0.27 0.84 -0.75 4.76 5.16 1lryA1 ASN 117 HB2 0.08 -0.11 0.07 -0.04 2.88 2.88 1lryA1 ASN 117 HB3 0.06 0.12 0.03 -0.04 2.79 2.96 1lryA1 ASN 117 HD21 0.02 0.01 -0.15 -0.04 7.03 6.88 1lryA1 ASN 117 HD22 0.03 0.13 -0.14 -0.04 7.74 7.73 1lryA1 PRO 118 HA -0.03 0.45 0.64 -0.51 4.44 4.99 1lryA1 PRO 118 HB2 0.02 -0.06 0.06 -0.04 2.28 2.26 1lryA1 PRO 118 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 1lryA1 PRO 118 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1lryA1 PRO 118 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1lryA1 PRO 118 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 1lryA1 PRO 118 HD3 0.03 0.21 0.33 -0.04 3.65 4.18 1lryA1 PHE 119 H -0.30 0.49 0.32 -0.55 8.34 8.30 1lryA1 PHE 119 HA 0.02 0.09 0.51 -0.75 4.62 4.48 1lryA1 PHE 119 HB2 0.02 0.02 0.11 -0.04 3.15 3.25 1lryA1 PHE 119 HB3 0.00 0.08 -0.04 -0.04 3.06 3.06 1lryA1 PHE 119 HD2 0.02 0.12 -0.26 -0.04 7.28 7.12 1lryA1 PHE 119 HE2 0.05 -0.02 -0.39 -0.04 7.38 6.99 1lryA1 PHE 119 HZ -0.42 0.06 -0.12 -0.04 7.32 6.80 1lryA1 GLU 120 H 0.19 0.21 0.20 -0.55 8.60 8.66 1lryA1 GLU 120 HA 0.01 0.26 0.95 -0.75 4.29 4.76 1lryA1 GLU 120 HB2 0.06 -0.05 0.05 -0.04 2.09 2.11 1lryA1 GLU 120 HB3 0.04 0.08 0.14 -0.04 1.99 2.21 1lryA1 GLU 120 HG2 -0.02 0.11 -0.08 -0.04 2.34 2.31 1lryA1 GLU 120 HG3 0.03 -0.08 -0.21 -0.04 2.34 2.03 1lryA1 GLU 121 H 0.11 0.70 0.31 -0.55 8.60 9.16 1lryA1 GLU 121 HA 0.12 0.12 0.58 -0.75 4.29 4.35 1lryA1 GLU 121 HB2 0.31 0.06 -0.42 -0.04 2.09 2.01 1lryA1 GLU 121 HB3 0.23 -0.08 -0.15 -0.04 1.99 1.95 1lryA1 GLU 121 HG2 0.10 -0.24 0.13 -0.04 2.34 2.29 1lryA1 GLU 121 HG3 0.12 0.07 0.07 -0.04 2.34 2.55 1lryA1 VAL 122 H 0.08 0.22 0.14 -0.55 8.24 8.13 1lryA1 VAL 122 HA 0.06 0.21 1.17 -0.75 4.13 4.81 1lryA1 VAL 122 HB 0.04 -0.04 0.15 -0.04 2.12 2.23 1lryA1 VAL 122 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1lryA1 VAL 122 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.83 1lryA1 ALA 123 H 0.03 0.56 0.29 -0.55 8.40 8.74 1lryA1 ALA 123 HA 0.02 0.14 0.88 -0.75 4.34 4.62 1lryA1 ALA 123 HB3 -0.03 -0.03 -0.10 -0.04 1.41 1.21 1lryA1 GLU 124 H -0.01 0.27 0.29 -0.55 8.60 8.60 1lryA1 GLU 124 HA -0.02 0.45 0.72 -0.75 4.29 4.68 1lryA1 GLU 124 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.01 1lryA1 GLU 124 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.01 1lryA1 GLU 124 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1lryA1 GLU 124 HG3 0.01 0.01 -0.59 -0.04 2.34 1.73 1lryA1 GLY 125 H -0.02 0.19 0.16 -0.55 8.43 8.21 1lryA1 GLY 125 HA2 -0.03 0.11 0.38 -0.51 4.01 3.96 1lryA1 GLY 125 HA3 -0.03 0.02 0.43 -0.51 4.01 3.93 1lryA1 LEU 126 H -0.06 0.17 0.23 -0.55 8.37 8.16 1lryA1 LEU 126 HA -0.25 0.09 0.36 -0.75 4.35 3.79 1lryA1 LEU 126 HB2 -0.07 0.02 0.17 -0.04 1.64 1.71 1lryA1 LEU 126 HB3 -0.06 0.03 0.12 -0.04 1.64 1.69 1lryA1 LEU 126 HG -0.11 -0.00 -0.04 -0.04 1.64 1.44 1lryA1 LEU 126 HD13 -0.32 -0.00 0.03 -0.04 0.93 0.59 1lryA1 LEU 126 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 1lryA1 LEU 127 H -0.06 0.19 -0.01 -0.55 8.37 7.94 1lryA1 LEU 127 HA -0.07 0.07 0.40 -0.75 4.35 4.00 1lryA1 LEU 127 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1lryA1 LEU 127 HB3 -0.02 0.06 0.12 -0.04 1.64 1.75 1lryA1 LEU 127 HG -0.04 -0.02 -0.34 -0.04 1.64 1.19 1lryA1 LEU 127 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 1lryA1 LEU 127 HD23 0.10 0.01 -0.07 -0.04 0.89 0.88 1lryA1 ALA 128 H -0.10 0.33 -0.41 -0.55 8.40 7.68 1lryA1 ALA 128 HA -0.18 -0.01 0.25 -0.75 4.34 3.64 1lryA1 ALA 128 HB3 -0.09 0.03 -0.26 -0.04 1.41 1.05 1lryA1 VAL 129 H -0.18 0.33 -0.24 -0.55 8.24 7.60 1lryA1 VAL 129 HA -0.18 0.07 0.17 -0.75 4.13 3.44 1lryA1 VAL 129 HB -0.35 0.06 0.06 -0.04 2.12 1.85 1lryA1 VAL 129 HG13 -0.27 -0.01 -0.13 -0.04 0.97 0.52 1lryA1 VAL 129 HG23 -0.25 0.07 -0.06 -0.04 0.95 0.67 1lryA1 CYS 130 H -0.19 0.60 -0.20 -0.55 8.50 8.16 1lryA1 CYS 130 HA -0.12 0.01 0.30 -0.75 4.58 4.01 1lryA1 CYS 130 HB2 -0.14 0.08 0.07 -0.04 2.97 2.94 1lryA1 CYS 130 HB3 -0.12 0.01 0.08 -0.04 2.97 2.90 1lryA1 ILE 131 H -0.24 0.70 -0.09 -0.55 8.25 8.06 1lryA1 ILE 131 HA -0.24 0.02 0.34 -0.75 4.18 3.54 1lryA1 ILE 131 HB -0.37 -0.05 -0.10 -0.04 1.89 1.32 1lryA1 ILE 131 HG12 -0.30 -0.12 -0.10 -0.04 1.49 0.93 1lryA1 ILE 131 HG13 -0.35 0.31 0.15 -0.04 1.21 1.29 1lryA1 ILE 131 HG23 -0.70 -0.01 -0.07 -0.04 0.93 0.11 1lryA1 ILE 131 HD13 -0.71 -0.03 -0.27 -0.04 0.88 -0.17 1lryA1 GLN 132 H -0.35 0.48 -0.42 -0.55 8.47 7.63 1lryA1 GLN 132 HA -0.47 0.02 0.43 -0.75 4.36 3.59 1lryA1 GLN 132 HB2 -0.22 0.17 0.06 -0.04 2.15 2.13 1lryA1 GLN 132 HB3 -0.14 -0.04 -0.04 -0.04 2.02 1.75 1lryA1 GLN 132 HG2 -2.00 -0.11 -0.12 -0.04 2.40 0.13 1lryA1 GLN 132 HG3 -0.62 0.48 -0.04 -0.04 2.39 2.16 1lryA1 GLN 132 HE21 -0.07 0.32 -0.22 -0.04 6.97 6.95 1lryA1 GLN 132 HE22 -0.21 -0.10 -0.66 -0.04 7.69 6.68 1lryA1 HIS 133 H -0.02 0.58 -0.06 -0.55 8.41 8.38 1lryA1 HIS 133 HA -0.02 0.01 0.35 -0.75 4.63 4.23 1lryA1 HIS 133 HB2 -0.07 0.01 0.05 -0.04 3.26 3.22 1lryA1 HIS 133 HB3 -0.06 0.10 0.14 -0.04 3.20 3.34 1lryA1 HIS 133 HD2 0.16 -0.00 -0.24 -0.04 6.97 6.85 1lryA1 HIS 133 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.62 1lryA1 GLU 134 H 0.03 0.37 -0.42 -0.55 8.60 8.03 1lryA1 GLU 134 HA 0.29 0.05 0.58 -0.75 4.29 4.45 1lryA1 GLU 134 HB2 -0.02 0.08 0.01 -0.04 2.09 2.12 1lryA1 GLU 134 HB3 0.06 -0.08 -0.06 -0.04 1.99 1.87 1lryA1 GLU 134 HG2 0.06 0.37 -0.04 -0.04 2.34 2.68 1lryA1 GLU 134 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 1lryA1 CYS 135 H 0.01 0.58 -0.11 -0.55 8.50 8.44 1lryA1 CYS 135 HA 0.07 0.03 0.53 -0.75 4.58 4.45 1lryA1 CYS 135 HB2 0.24 0.06 0.05 -0.04 2.97 3.28 1lryA1 CYS 135 HB3 0.16 -0.00 -0.00 -0.04 2.97 3.09 1lryA1 ASP 136 H 0.01 0.29 -0.50 -0.55 8.40 7.65 1lryA1 ASP 136 HA 0.01 0.06 0.40 -0.75 4.63 4.35 1lryA1 ASP 136 HB2 -0.17 0.17 -0.01 -0.04 2.71 2.66 1lryA1 ASP 136 HB3 -0.14 -0.02 -0.25 -0.04 2.70 2.26 1lryA1 HIS 137 H -0.06 0.18 -0.25 -0.55 8.41 7.73 1lryA1 HIS 137 HA -0.01 0.21 0.36 -0.75 4.63 4.44 1lryA1 HIS 137 HB2 0.01 0.20 0.21 -0.04 3.26 3.65 1lryA1 HIS 137 HB3 0.02 -0.12 0.01 -0.04 3.20 3.07 1lryA1 HIS 137 HD2 0.03 -0.02 0.08 -0.04 6.97 7.01 1lryA1 HIS 137 HE1 0.05 -0.07 0.03 -0.04 7.75 7.71 1lryA1 LEU 138 H 0.10 0.23 -0.46 -0.55 8.37 7.69 1lryA1 LEU 138 HA 0.09 -0.01 0.47 -0.75 4.35 4.15 1lryA1 LEU 138 HB2 0.06 0.22 0.03 -0.04 1.64 1.90 1lryA1 LEU 138 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 1lryA1 LEU 138 HG 0.08 0.21 0.11 -0.04 1.64 2.00 1lryA1 LEU 138 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 1lryA1 LEU 138 HD23 0.06 -0.04 0.01 -0.04 0.89 0.89 1lryA1 ASN 139 H 0.03 0.33 -0.39 -0.55 8.53 7.95 1lryA1 ASN 139 HA 0.01 0.12 0.83 -0.75 4.76 4.96 1lryA1 ASN 139 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 1lryA1 ASN 139 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.82 1lryA1 ASN 139 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.92 1lryA1 ASN 139 HD22 0.02 -0.06 -0.03 -0.04 7.74 7.63 1lryA1 GLY 140 H 0.02 0.25 -0.29 -0.55 8.43 7.86 1lryA1 GLY 140 HA2 0.01 0.25 0.26 -0.51 4.01 4.03 1lryA1 GLY 140 HA3 -0.02 0.14 0.62 -0.51 4.01 4.25 1lryA1 LYS 141 H -0.06 0.42 -0.10 -0.55 8.42 8.13 1lryA1 LYS 141 HA -0.13 0.15 0.67 -0.75 4.32 4.26 1lryA1 LYS 141 HB2 -0.09 -0.09 -0.07 -0.04 1.87 1.59 1lryA1 LYS 141 HB3 -0.17 -0.04 -0.09 -0.04 1.79 1.46 1lryA1 LYS 141 HG2 -0.12 0.04 -0.14 -0.04 1.46 1.20 1lryA1 LYS 141 HG3 -0.06 0.06 -0.15 -0.04 1.46 1.27 1lryA1 LYS 141 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.51 1lryA1 LYS 141 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.52 1lryA1 LYS 141 HE2 -0.39 -0.03 -0.12 -0.04 2.99 2.41 1lryA1 LYS 141 HE3 -0.37 0.02 -0.07 -0.04 2.99 2.54 1lryA1 LEU 142 H -0.21 0.23 0.14 -0.55 8.37 7.99 1lryA1 LEU 142 HA -0.26 0.20 0.72 -0.75 4.35 4.26 1lryA1 LEU 142 HB2 -0.39 -0.06 -0.05 -0.04 1.64 1.10 1lryA1 LEU 142 HB3 -0.30 -0.08 0.02 -0.04 1.64 1.24 1lryA1 LEU 142 HG -0.12 0.13 -0.53 -0.04 1.64 1.09 1lryA1 LEU 142 HD13 -0.26 0.00 -0.13 -0.04 0.93 0.50 1lryA1 LEU 142 HD23 0.01 0.03 -0.11 -0.04 0.89 0.79 1lryA1 PHE 143 H 0.25 0.22 0.08 -0.55 8.34 8.35 1lryA1 PHE 143 HA 0.30 0.12 0.31 -0.75 4.62 4.59 1lryA1 PHE 143 HB2 0.13 0.04 0.08 -0.04 3.15 3.35 1lryA1 PHE 143 HB3 0.15 0.04 0.08 -0.04 3.06 3.29 1lryA1 PHE 143 HD2 0.08 -0.03 -0.07 -0.04 7.28 7.23 1lryA1 PHE 143 HE2 0.07 -0.08 -0.07 -0.04 7.38 7.26 1lryA1 PHE 143 HZ 0.04 0.24 -0.02 -0.04 7.32 7.54 1lryA1 VAL 144 H -0.74 0.05 -0.53 -0.55 8.24 6.47 1lryA1 VAL 144 HA -0.44 0.07 0.27 -0.75 4.13 3.28 1lryA1 VAL 144 HB -0.55 0.02 0.08 -0.04 2.12 1.63 1lryA1 VAL 144 HG13 -1.13 -0.00 -0.05 -0.04 0.97 -0.25 1lryA1 VAL 144 HG23 -0.93 0.00 -0.18 -0.04 0.95 -0.20 1lryA1 ASP 145 H -0.26 0.63 -0.45 -0.55 8.40 7.78 1lryA1 ASP 145 HA -0.20 0.17 0.72 -0.75 4.63 4.57 1lryA1 ASP 145 HB2 -0.42 0.07 0.06 -0.04 2.71 2.37 1lryA1 ASP 145 HB3 -0.28 0.02 0.13 -0.04 2.70 2.53 1lryA1 TYR 146 H -0.01 0.36 -0.17 -0.55 8.29 7.92 1lryA1 TYR 146 HA -0.02 0.14 0.74 -0.75 4.56 4.67 1lryA1 TYR 146 HB2 0.03 0.16 0.09 -0.04 3.06 3.31 1lryA1 TYR 146 HB3 0.03 -0.07 0.15 -0.04 2.98 3.05 1lryA1 TYR 146 HD2 0.02 0.02 0.07 -0.04 7.15 7.22 1lryA1 TYR 146 HE2 0.00 -0.03 -0.12 -0.04 6.85 6.67 1lryA1 LEU 147 H -0.04 0.07 -0.43 -0.55 8.37 7.43 1lryA1 LEU 147 HA 0.04 0.10 0.70 -0.75 4.35 4.43 1lryA1 LEU 147 HB2 -0.09 0.26 0.02 -0.04 1.64 1.79 1lryA1 LEU 147 HB3 -0.03 -0.16 0.05 -0.04 1.64 1.46 1lryA1 LEU 147 HG -0.10 -0.03 -0.02 -0.04 1.64 1.44 1lryA1 LEU 147 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 1lryA1 LEU 147 HD23 0.11 -0.01 -0.19 -0.04 0.89 0.76 1lryA1 SER 148 H 0.00 0.05 0.12 -0.55 8.46 8.09 1lryA1 SER 148 HA -0.01 0.19 0.41 -0.75 4.49 4.32 1lryA1 SER 148 HB2 -0.00 -0.08 0.17 -0.04 3.95 4.00 1lryA1 SER 148 HB3 0.00 0.14 0.14 -0.04 3.93 4.17 1lryA1 THR 149 H -0.01 0.16 0.18 -0.55 8.28 8.06 1lryA1 THR 149 HA -0.02 0.22 0.49 -0.75 4.39 4.32 1lryA1 THR 149 HB -0.01 -0.06 0.15 -0.04 4.32 4.35 1lryA1 THR 149 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 1lryA1 LEU 150 H -0.01 0.09 0.01 -0.55 8.37 7.91 1lryA1 LEU 150 HA -0.02 0.15 0.46 -0.75 4.35 4.19 1lryA1 LEU 150 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.67 1lryA1 LEU 150 HB3 -0.01 0.07 -0.04 -0.04 1.64 1.62 1lryA1 LEU 150 HG -0.01 0.05 0.03 -0.04 1.64 1.67 1lryA1 LEU 150 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 1lryA1 LEU 150 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 1lryA1 LYS 151 H -0.02 0.01 -0.29 -0.55 8.42 7.57 1lryA1 LYS 151 HA -0.02 0.11 0.37 -0.75 4.32 4.03 1lryA1 LYS 151 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.85 1lryA1 LYS 151 HB3 -0.02 0.07 0.03 -0.04 1.79 1.82 1lryA1 LYS 151 HG2 -0.02 0.04 -0.07 -0.04 1.46 1.37 1lryA1 LYS 151 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1lryA1 LYS 151 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 1lryA1 LYS 151 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1lryA1 LYS 151 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1lryA1 LYS 151 HE3 0.06 0.03 -0.02 -0.04 2.99 3.02 1lryA1 ARG 152 H -0.04 0.47 -0.32 -0.55 8.46 8.01 1lryA1 ARG 152 HA -0.12 0.03 0.36 -0.75 4.34 3.86 1lryA1 ARG 152 HB2 -0.09 0.16 0.06 -0.04 1.90 2.00 1lryA1 ARG 152 HB3 -0.03 0.03 0.07 -0.04 1.80 1.83 1lryA1 ARG 152 HG2 0.09 -0.11 -0.09 -0.04 1.67 1.53 1lryA1 ARG 152 HG3 -0.21 -0.06 0.05 -0.04 1.67 1.40 1lryA1 ARG 152 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.08 1lryA1 ARG 152 HD3 -0.09 -0.08 -0.13 -0.04 3.22 2.88 1lryA1 ASP 153 H -0.03 0.41 -0.31 -0.55 8.40 7.93 1lryA1 ASP 153 HA -0.02 0.06 0.58 -0.75 4.63 4.50 1lryA1 ASP 153 HB2 -0.02 0.18 0.15 -0.04 2.71 2.98 1lryA1 ASP 153 HB3 -0.02 0.03 0.11 -0.04 2.70 2.77 1lryA1 ARG 154 H -0.04 0.48 -0.17 -0.55 8.46 8.17 1lryA1 ARG 154 HA -0.03 0.01 0.35 -0.75 4.34 3.92 1lryA1 ARG 154 HB2 -0.02 0.15 0.19 -0.04 1.90 2.18 1lryA1 ARG 154 HB3 -0.04 0.11 0.07 -0.04 1.80 1.90 1lryA1 ARG 154 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 1lryA1 ARG 154 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 1lryA1 ARG 154 HD2 0.02 0.01 -0.01 -0.04 3.22 3.19 1lryA1 ARG 154 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 1lryA1 ILE 155 H -0.12 0.20 -0.63 -0.55 8.25 7.15 1lryA1 ILE 155 HA -0.47 0.05 0.49 -0.75 4.18 3.50 1lryA1 ILE 155 HB -0.22 0.14 0.15 -0.04 1.89 1.91 1lryA1 ILE 155 HG12 -0.41 -0.06 -0.05 -0.04 1.49 0.92 1lryA1 ILE 155 HG13 -1.37 -0.01 -0.04 -0.04 1.21 -0.25 1lryA1 ILE 155 HG23 -0.61 -0.01 -0.18 -0.04 0.93 0.09 1lryA1 ILE 155 HD13 -0.14 0.16 -0.08 -0.04 0.88 0.78 1lryA1 ARG 156 H 0.01 0.58 0.07 -0.55 8.46 8.56 1lryA1 ARG 156 HA -0.23 0.02 0.33 -0.75 4.34 3.70 1lryA1 ARG 156 HB2 -0.25 -0.01 0.11 -0.04 1.90 1.71 1lryA1 ARG 156 HB3 -0.09 0.01 0.21 -0.04 1.80 1.89 1lryA1 ARG 156 HG2 -0.19 0.02 -0.47 -0.04 1.67 0.99 1lryA1 ARG 156 HG3 -0.45 -0.02 0.02 -0.04 1.67 1.18 1lryA1 ARG 156 HD2 -0.12 -0.03 -0.01 -0.04 3.22 3.03 1lryA1 ARG 156 HD3 -0.15 -0.01 -0.04 -0.04 3.22 2.98 1lryA1 LYS 157 H -0.08 0.67 -0.28 -0.55 8.42 8.17 1lryA1 LYS 157 HA -0.09 0.04 0.46 -0.75 4.32 3.97 1lryA1 LYS 157 HB2 -0.04 0.07 0.08 -0.04 1.87 1.94 1lryA1 LYS 157 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.66 1lryA1 LYS 157 HG2 -0.05 0.15 -0.00 -0.04 1.46 1.52 1lryA1 LYS 157 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.30 1lryA1 LYS 157 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.58 1lryA1 LYS 157 HD3 -0.08 0.01 -0.08 -0.04 1.68 1.50 1lryA1 LYS 157 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1lryA1 LYS 157 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1lryA1 LYS 158 H -0.03 0.38 -0.14 -0.55 8.42 8.07 1lryA1 LYS 158 HA 0.02 -0.01 0.33 -0.75 4.32 3.91 1lryA1 LYS 158 HB2 0.10 0.13 0.26 -0.04 1.87 2.33 1lryA1 LYS 158 HB3 0.30 0.00 0.01 -0.04 1.79 2.06 1lryA1 LYS 158 HG2 0.10 -0.05 0.06 -0.04 1.46 1.54 1lryA1 LYS 158 HG3 0.09 0.05 0.11 -0.04 1.46 1.66 1lryA1 LYS 158 HD2 0.49 0.00 0.01 -0.04 1.69 2.15 1lryA1 LYS 158 HD3 0.29 0.01 -0.00 -0.04 1.68 1.93 1lryA1 LYS 158 HE2 0.10 -0.02 0.00 -0.04 2.99 3.03 1lryA1 LYS 158 HE3 0.13 -0.02 0.00 -0.04 2.99 3.06 1lryA1 LEU 159 H -0.03 0.50 -0.13 -0.55 8.37 8.16 1lryA1 LEU 159 HA -0.16 -0.01 0.41 -0.75 4.35 3.84 1lryA1 LEU 159 HB2 -0.15 0.05 0.10 -0.04 1.64 1.60 1lryA1 LEU 159 HB3 -0.57 0.11 0.07 -0.04 1.64 1.20 1lryA1 LEU 159 HG 0.32 -0.03 0.02 -0.04 1.64 1.92 1lryA1 LEU 159 HD13 0.33 -0.02 0.02 -0.04 0.93 1.22 1lryA1 LEU 159 HD23 0.26 0.01 0.01 -0.04 0.89 1.13 1lryA1 GLU 160 H -0.21 0.57 -0.09 -0.55 8.60 8.32 1lryA1 GLU 160 HA -0.15 -0.04 0.39 -0.75 4.29 3.73 1lryA1 GLU 160 HB2 -0.11 0.07 0.20 -0.04 2.09 2.21 1lryA1 GLU 160 HB3 -0.07 -0.09 0.09 -0.04 1.99 1.88 1lryA1 GLU 160 HG2 -0.10 -0.06 0.10 -0.04 2.34 2.24 1lryA1 GLU 160 HG3 -0.21 0.27 0.17 -0.04 2.34 2.53 1lryA1 LYS 161 H -0.09 0.43 -0.51 -0.55 8.42 7.69 1lryA1 LYS 161 HA -0.02 0.03 0.50 -0.75 4.32 4.07 1lryA1 LYS 161 HB2 -0.02 -0.06 0.04 -0.04 1.87 1.78 1lryA1 LYS 161 HB3 -0.01 0.18 0.18 -0.04 1.79 2.10 1lryA1 LYS 161 HG2 0.00 0.03 -0.21 -0.04 1.46 1.24 1lryA1 LYS 161 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 1lryA1 LYS 161 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 1lryA1 LYS 161 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1lryA1 LYS 161 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1lryA1 LYS 161 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1lryA1 GLN 162 H -0.05 0.60 0.16 -0.55 8.47 8.63 1lryA1 GLN 162 HA 0.03 -0.05 0.34 -0.75 4.36 3.92 1lryA1 GLN 162 HB2 -0.02 0.02 0.19 -0.04 2.15 2.30 1lryA1 GLN 162 HB3 0.07 -0.04 -0.03 -0.04 2.02 1.98 1lryA1 GLN 162 HG2 0.03 -0.07 0.02 -0.04 2.40 2.33 1lryA1 GLN 162 HG3 0.02 0.21 -0.02 -0.04 2.39 2.57 1lryA1 GLN 162 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1lryA1 GLN 162 HE22 0.10 -0.06 -0.12 -0.04 7.69 7.56 1lryA1 HIS 163 H -0.10 0.82 -0.03 -0.55 8.41 8.56 1lryA1 HIS 163 HA 0.02 -0.06 0.29 -0.75 4.63 4.13 1lryA1 HIS 163 HB2 0.00 0.05 0.09 -0.04 3.26 3.36 1lryA1 HIS 163 HB3 0.01 -0.10 -0.02 -0.04 3.20 3.04 1lryA1 HIS 163 HD2 -0.02 -0.09 -0.13 -0.04 6.97 6.69 1lryA1 HIS 163 HE1 0.09 -0.05 -0.01 -0.04 7.75 7.73 1lryA1 ARG 164 H 0.10 0.30 -0.17 -0.55 8.46 8.14 1lryA1 ARG 164 HA 0.05 0.03 0.78 -0.75 4.34 4.44 1lryA1 ARG 164 HB2 0.03 0.07 0.21 -0.04 1.90 2.18 1lryA1 ARG 164 HB3 0.03 -0.08 0.09 -0.04 1.80 1.79 1lryA1 ARG 164 HG2 0.05 0.01 -0.14 -0.04 1.67 1.54 1lryA1 ARG 164 HG3 0.05 0.02 0.04 -0.04 1.67 1.74 1lryA1 ARG 164 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1lryA1 ARG 164 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1lryA1 GLN 165 H 0.04 0.30 0.06 -0.55 8.47 8.32 1lryA1 GLN 165 HA 0.02 -0.04 0.09 -0.75 4.36 3.67 1lryA1 GLN 165 HB2 0.02 0.55 0.22 -0.04 2.15 2.91 1lryA1 GLN 165 HB3 0.03 0.10 -0.00 -0.04 2.02 2.10 1lryA1 GLN 165 HG2 0.02 -0.10 0.06 -0.04 2.40 2.34 1lryA1 GLN 165 HG3 0.01 -0.07 0.08 -0.04 2.39 2.38 1lryA1 GLN 165 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.85 1lryA1 GLN 165 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62