============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 77.775 20.424 0.543 -99.200 -91.000 TRP 5 1.040 75.987 13.868 -2.817 -99.200 -91.000 TRP6 5 1.020 75.054 13.929 -0.656 -99.200 -91.000 PHE 29 1.000 68.986 1.428 7.968 -99.200 -91.000 TYR 76 0.840 75.749 5.269 -10.120 -99.200 -91.000 HIS 77 0.900 78.053 -2.742 -7.455 -99.200 -91.000 HIS 90 0.900 80.455 -2.546 -29.394 -99.200 -91.000 HIS 91 0.900 89.136 -1.015 -30.639 -99.200 -91.000 HIS 92 0.900 82.862 4.958 -29.581 -99.200 -91.000 HIS 93 0.900 90.559 3.395 -32.858 -99.200 -91.000 HIS 94 0.900 90.691 9.969 -30.434 -99.200 -91.000 HIS 95 0.900 81.427 11.056 -33.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA18 MET 1 HA -0.36 -0.02 0.13 -0.75 4.52 3.52 2jsxA18 MET 1 HB2 -0.54 0.01 0.06 -0.04 2.15 1.64 2jsxA18 MET 1 HB3 -0.14 -0.08 0.05 -0.04 2.03 1.82 2jsxA18 MET 1 HG2 -0.32 -0.04 -0.00 -0.04 2.63 2.23 2jsxA18 MET 1 HG3 -1.06 0.02 -0.21 -0.04 2.56 1.28 2jsxA18 MET 1 HE3 -0.08 -0.00 -0.02 -0.04 2.10 1.96 2jsxA18 HIS 2 H -0.35 0.12 0.08 -0.55 8.41 7.72 2jsxA18 HIS 2 HA -0.69 0.26 0.97 -0.75 4.63 4.42 2jsxA18 HIS 2 HB2 -0.20 -0.12 0.15 -0.04 3.26 3.06 2jsxA18 HIS 2 HB3 -0.20 0.01 0.01 -0.04 3.20 2.98 2jsxA18 HIS 2 HD2 -0.29 0.03 0.01 -0.04 6.97 6.68 2jsxA18 HIS 2 HE1 -0.11 -0.03 -0.05 -0.04 7.75 7.53 2jsxA18 THR 3 H -0.03 0.08 0.17 -0.55 8.28 7.95 2jsxA18 THR 3 HA 0.00 0.09 0.40 -0.75 4.39 4.12 2jsxA18 THR 3 HB 0.00 0.00 0.09 -0.04 4.32 4.38 2jsxA18 THR 3 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 2jsxA18 ASN 4 H -0.04 0.11 -0.09 -0.55 8.53 7.96 2jsxA18 ASN 4 HA 0.19 0.18 0.67 -0.75 4.76 5.05 2jsxA18 ASN 4 HB2 0.07 0.05 -0.18 -0.04 2.88 2.78 2jsxA18 ASN 4 HB3 0.06 -0.05 -0.01 -0.04 2.79 2.75 2jsxA18 ASN 4 HD21 0.08 0.05 0.06 -0.04 7.03 7.18 2jsxA18 ASN 4 HD22 0.09 -0.02 0.02 -0.04 7.74 7.78 2jsxA18 TRP 5 H 0.37 0.34 0.17 -0.55 7.97 8.30 2jsxA18 TRP 5 HA 0.01 0.02 0.26 -0.75 4.62 4.16 2jsxA18 TRP 5 HB2 -0.00 0.12 0.11 -0.04 3.23 3.41 2jsxA18 TRP 5 HB3 -0.02 0.21 0.32 -0.04 3.23 3.70 2jsxA18 TRP 5 HD1 0.01 -0.17 -0.44 -0.04 7.22 6.58 2jsxA18 TRP 5 HE1 0.01 -0.01 -0.21 -0.04 10.20 9.96 2jsxA18 TRP 5 HE3 -0.04 -0.11 -0.19 -0.04 7.59 7.22 2jsxA18 TRP 5 HZ2 0.02 -0.05 -0.07 -0.04 7.44 7.30 2jsxA18 TRP 5 HZ3 -0.03 -0.05 -0.09 -0.04 7.13 6.92 2jsxA18 TRP 5 HH2 0.00 -0.05 -0.03 -0.04 7.19 7.07 2jsxA18 GLN 6 H 0.15 0.57 0.32 -0.55 8.47 8.97 2jsxA18 GLN 6 HA 0.05 0.04 0.60 -0.75 4.36 4.30 2jsxA18 GLN 6 HB2 0.00 0.05 0.13 -0.04 2.15 2.29 2jsxA18 GLN 6 HB3 0.03 -0.01 -0.01 -0.04 2.02 2.00 2jsxA18 GLN 6 HG2 0.08 -0.01 -0.03 -0.04 2.40 2.40 2jsxA18 GLN 6 HG3 0.09 0.01 0.03 -0.04 2.39 2.48 2jsxA18 GLN 6 HE21 0.03 -0.22 -0.06 -0.04 6.97 6.68 2jsxA18 GLN 6 HE22 0.04 0.03 -0.02 -0.04 7.69 7.69 2jsxA18 VAL 7 H -0.08 0.21 0.18 -0.55 8.24 8.01 2jsxA18 VAL 7 HA -0.31 0.40 0.95 -0.75 4.13 4.42 2jsxA18 VAL 7 HB -0.24 -0.03 -0.05 -0.04 2.12 1.75 2jsxA18 VAL 7 HG13 -0.85 0.00 -0.24 -0.04 0.97 -0.16 2jsxA18 VAL 7 HG23 -0.16 0.02 0.08 -0.04 0.95 0.85 2jsxA18 CYS 8 H -0.09 0.75 0.22 -0.55 8.50 8.82 2jsxA18 CYS 8 HA 0.10 0.13 1.12 -0.75 4.58 5.18 2jsxA18 CYS 8 HB2 0.00 0.01 0.10 -0.04 2.97 3.04 2jsxA18 CYS 8 HB3 0.07 -0.04 0.06 -0.04 2.97 3.03 2jsxA18 SER 9 H 0.03 0.11 0.23 -0.55 8.46 8.28 2jsxA18 SER 9 HA -0.03 0.31 0.92 -0.75 4.49 4.93 2jsxA18 SER 9 HB2 -0.03 0.04 0.05 -0.04 3.95 3.98 2jsxA18 SER 9 HB3 0.00 -0.07 0.12 -0.04 3.93 3.95 2jsxA18 LEU 10 H -0.03 0.60 0.42 -0.55 8.37 8.81 2jsxA18 LEU 10 HA -0.03 0.21 1.05 -0.75 4.35 4.83 2jsxA18 LEU 10 HB2 -0.06 -0.03 0.18 -0.04 1.64 1.69 2jsxA18 LEU 10 HB3 -0.06 0.01 -0.11 -0.04 1.64 1.43 2jsxA18 LEU 10 HG -0.05 0.08 -0.25 -0.04 1.64 1.37 2jsxA18 LEU 10 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.67 2jsxA18 LEU 10 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 2jsxA18 VAL 11 H -0.03 0.65 0.23 -0.55 8.24 8.54 2jsxA18 VAL 11 HA -0.02 0.22 1.05 -0.75 4.13 4.62 2jsxA18 VAL 11 HB -0.02 -0.04 0.19 -0.04 2.12 2.22 2jsxA18 VAL 11 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 2jsxA18 VAL 11 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.81 2jsxA18 VAL 12 H -0.03 0.86 0.25 -0.55 8.24 8.77 2jsxA18 VAL 12 HA -0.04 0.18 1.01 -0.75 4.13 4.53 2jsxA18 VAL 12 HB -0.04 -0.06 0.19 -0.04 2.12 2.18 2jsxA18 VAL 12 HG13 -0.05 0.00 -0.23 -0.04 0.97 0.65 2jsxA18 VAL 12 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.73 2jsxA18 GLN 13 H -0.03 0.77 0.43 -0.55 8.47 9.09 2jsxA18 GLN 13 HA -0.02 0.26 0.92 -0.75 4.36 4.77 2jsxA18 GLN 13 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.22 2jsxA18 GLN 13 HB3 -0.02 -0.13 0.31 -0.04 2.02 2.14 2jsxA18 GLN 13 HG2 -0.01 0.06 0.05 -0.04 2.40 2.46 2jsxA18 GLN 13 HG3 -0.01 -0.05 0.03 -0.04 2.39 2.32 2jsxA18 GLN 13 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2jsxA18 GLN 13 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 2jsxA18 ALA 14 H -0.01 0.77 0.38 -0.55 8.40 8.99 2jsxA18 ALA 14 HA -0.01 0.04 0.99 -0.75 4.34 4.61 2jsxA18 ALA 14 HB3 -0.01 0.05 -0.19 -0.04 1.41 1.21 2jsxA18 LYS 15 H -0.00 0.74 0.23 -0.55 8.42 8.83 2jsxA18 LYS 15 HA -0.00 0.05 0.61 -0.75 4.32 4.22 2jsxA18 LYS 15 HB2 0.00 0.02 0.20 -0.04 1.87 2.05 2jsxA18 LYS 15 HB3 0.00 -0.15 0.02 -0.04 1.79 1.62 2jsxA18 LYS 15 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2jsxA18 LYS 15 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 2jsxA18 LYS 15 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2jsxA18 LYS 15 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 2jsxA18 LYS 15 HE2 0.00 -0.09 -0.01 -0.04 2.99 2.85 2jsxA18 LYS 15 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.84 2jsxA18 SER 16 H -0.00 0.24 0.29 -0.55 8.46 8.45 2jsxA18 SER 16 HA -0.00 0.06 0.34 -0.75 4.49 4.13 2jsxA18 SER 16 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 2jsxA18 SER 16 HB3 -0.00 0.22 0.12 -0.04 3.93 4.24 2jsxA18 GLU 17 H -0.00 0.10 -0.19 -0.55 8.60 7.96 2jsxA18 GLU 17 HA 0.00 0.13 0.43 -0.75 4.29 4.10 2jsxA18 GLU 17 HB2 0.00 0.03 0.09 -0.04 2.09 2.18 2jsxA18 GLU 17 HB3 0.00 0.03 0.08 -0.04 1.99 2.05 2jsxA18 GLU 17 HG2 0.00 -0.09 -0.01 -0.04 2.34 2.21 2jsxA18 GLU 17 HG3 0.00 0.04 -0.20 -0.04 2.34 2.14 2jsxA18 ARG 18 H 0.00 0.51 -0.50 -0.55 8.46 7.92 2jsxA18 ARG 18 HA 0.00 0.18 0.78 -0.75 4.34 4.55 2jsxA18 ARG 18 HB2 0.00 -0.01 -0.13 -0.04 1.90 1.72 2jsxA18 ARG 18 HB3 0.00 0.13 0.05 -0.04 1.80 1.94 2jsxA18 ARG 18 HG2 0.01 -0.12 0.11 -0.04 1.67 1.62 2jsxA18 ARG 18 HG3 0.01 0.03 0.06 -0.04 1.67 1.72 2jsxA18 ARG 18 HD2 0.01 0.03 -0.03 -0.04 3.22 3.18 2jsxA18 ARG 18 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2jsxA18 ILE 19 H 0.00 0.32 -0.23 -0.55 8.25 7.79 2jsxA18 ILE 19 HA 0.00 0.07 0.17 -0.75 4.18 3.67 2jsxA18 ILE 19 HB 0.00 0.06 0.11 -0.04 1.89 2.02 2jsxA18 ILE 19 HG12 -0.00 0.08 0.08 -0.04 1.49 1.61 2jsxA18 ILE 19 HG13 -0.00 -0.01 0.07 -0.04 1.21 1.22 2jsxA18 ILE 19 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.62 2jsxA18 ILE 19 HD13 -0.00 0.01 -0.33 -0.04 0.88 0.52 2jsxA18 SER 20 H 0.00 0.17 -0.26 -0.55 8.46 7.83 2jsxA18 SER 20 HA 0.01 0.07 0.26 -0.75 4.49 4.07 2jsxA18 SER 20 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 2jsxA18 SER 20 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 2jsxA18 ASP 21 H 0.01 0.19 -0.23 -0.55 8.40 7.82 2jsxA18 ASP 21 HA 0.01 0.10 0.46 -0.75 4.63 4.45 2jsxA18 ASP 21 HB2 0.01 0.11 0.14 -0.04 2.71 2.94 2jsxA18 ASP 21 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2jsxA18 ILE 22 H 0.01 0.49 -0.13 -0.55 8.25 8.07 2jsxA18 ILE 22 HA 0.03 0.02 0.30 -0.75 4.18 3.77 2jsxA18 ILE 22 HB 0.01 0.08 -0.01 -0.04 1.89 1.93 2jsxA18 ILE 22 HG12 0.02 -0.13 -0.04 -0.04 1.49 1.30 2jsxA18 ILE 22 HG13 0.01 0.26 0.01 -0.04 1.21 1.45 2jsxA18 ILE 22 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 2jsxA18 ILE 22 HD13 0.00 0.00 -0.21 -0.04 0.88 0.64 2jsxA18 SER 23 H 0.01 0.66 -0.19 -0.55 8.46 8.40 2jsxA18 SER 23 HA 0.01 0.00 0.26 -0.75 4.49 4.01 2jsxA18 SER 23 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 2jsxA18 SER 23 HB3 0.01 0.13 0.10 -0.04 3.93 4.13 2jsxA18 THR 24 H 0.03 0.32 -0.44 -0.55 8.28 7.64 2jsxA18 THR 24 HA 0.03 0.05 0.25 -0.75 4.39 3.96 2jsxA18 THR 24 HB 0.02 0.11 0.15 -0.04 4.32 4.56 2jsxA18 THR 24 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 2jsxA18 GLN 25 H 0.05 0.38 -0.18 -0.55 8.47 8.18 2jsxA18 GLN 25 HA 0.06 0.05 0.42 -0.75 4.36 4.13 2jsxA18 GLN 25 HB2 0.07 0.11 0.22 -0.04 2.15 2.51 2jsxA18 GLN 25 HB3 0.15 -0.03 -0.02 -0.04 2.02 2.08 2jsxA18 GLN 25 HG2 0.03 -0.01 0.02 -0.04 2.40 2.41 2jsxA18 GLN 25 HG3 0.03 0.07 0.03 -0.04 2.39 2.47 2jsxA18 GLN 25 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.87 2jsxA18 GLN 25 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 2jsxA18 LEU 26 H 0.10 0.66 -0.09 -0.55 8.37 8.50 2jsxA18 LEU 26 HA 0.23 0.05 0.36 -0.75 4.35 4.23 2jsxA18 LEU 26 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 2jsxA18 LEU 26 HB3 -0.06 -0.05 -0.09 -0.04 1.64 1.40 2jsxA18 LEU 26 HG 0.02 0.29 -0.05 -0.04 1.64 1.87 2jsxA18 LEU 26 HD13 -0.04 -0.04 -0.18 -0.04 0.93 0.62 2jsxA18 LEU 26 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.62 2jsxA18 ASN 27 H 0.08 0.46 -0.23 -0.55 8.53 8.30 2jsxA18 ASN 27 HA 0.06 0.18 0.51 -0.75 4.76 4.76 2jsxA18 ASN 27 HB2 0.04 0.11 0.19 -0.04 2.88 3.17 2jsxA18 ASN 27 HB3 0.04 0.11 0.10 -0.04 2.79 3.01 2jsxA18 ASN 27 HD21 0.03 -0.07 0.11 -0.04 7.03 7.06 2jsxA18 ASN 27 HD22 0.04 0.15 0.32 -0.04 7.74 8.21 2jsxA18 ALA 28 H 0.14 0.19 -0.84 -0.55 8.40 7.35 2jsxA18 ALA 28 HA 0.02 0.07 0.68 -0.75 4.34 4.36 2jsxA18 ALA 28 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2jsxA18 PHE 29 H 0.32 0.43 -0.32 -0.55 8.34 8.22 2jsxA18 PHE 29 HA -0.00 0.12 0.79 -0.75 4.62 4.77 2jsxA18 PHE 29 HB2 -0.01 0.22 0.12 -0.04 3.15 3.45 2jsxA18 PHE 29 HB3 -0.01 -0.03 -0.05 -0.04 3.06 2.93 2jsxA18 PHE 29 HD2 -0.01 0.05 0.07 -0.04 7.28 7.35 2jsxA18 PHE 29 HE2 -0.01 -0.08 -0.29 -0.04 7.38 6.97 2jsxA18 PHE 29 HZ -0.01 0.01 -0.17 -0.04 7.32 7.11 2jsxA18 PRO 30 HA 0.05 0.04 0.33 -0.51 4.44 4.35 2jsxA18 PRO 30 HB2 0.06 0.01 0.21 -0.04 2.28 2.52 2jsxA18 PRO 30 HB3 0.04 0.00 0.11 -0.04 2.02 2.14 2jsxA18 PRO 30 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 2jsxA18 PRO 30 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2jsxA18 PRO 30 HD2 0.18 0.07 0.16 -0.04 3.68 4.05 2jsxA18 PRO 30 HD3 -0.01 0.18 0.27 -0.04 3.65 4.05 2jsxA18 GLY 31 H 0.06 0.26 0.32 -0.55 8.43 8.52 2jsxA18 GLY 31 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 2jsxA18 GLY 31 HA3 0.02 0.17 0.51 -0.51 4.01 4.20 2jsxA18 CYS 32 H 0.07 0.56 -0.21 -0.55 8.50 8.37 2jsxA18 CYS 32 HA -0.03 0.26 0.98 -0.75 4.58 5.03 2jsxA18 CYS 32 HB2 0.12 0.16 0.10 -0.04 2.97 3.31 2jsxA18 CYS 32 HB3 -0.03 -0.09 -0.12 -0.04 2.97 2.69 2jsxA18 GLU 33 H -0.02 0.58 0.20 -0.55 8.60 8.81 2jsxA18 GLU 33 HA 0.02 0.22 1.00 -0.75 4.29 4.77 2jsxA18 GLU 33 HB2 0.02 0.02 -0.10 -0.04 2.09 1.99 2jsxA18 GLU 33 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 2jsxA18 GLU 33 HG2 0.01 0.13 -0.12 -0.04 2.34 2.33 2jsxA18 GLU 33 HG3 0.02 0.02 0.09 -0.04 2.34 2.44 2jsxA18 VAL 34 H 0.01 0.19 0.11 -0.55 8.24 8.00 2jsxA18 VAL 34 HA -0.01 0.16 0.81 -0.75 4.13 4.34 2jsxA18 VAL 34 HB 0.01 -0.00 0.08 -0.04 2.12 2.17 2jsxA18 VAL 34 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.66 2jsxA18 VAL 34 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.87 2jsxA18 ALA 35 H -0.01 0.67 0.39 -0.55 8.40 8.90 2jsxA18 ALA 35 HA -0.00 0.16 0.71 -0.75 4.34 4.46 2jsxA18 ALA 35 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 2jsxA18 VAL 36 H -0.01 0.27 0.23 -0.55 8.24 8.18 2jsxA18 VAL 36 HA -0.00 0.20 0.90 -0.75 4.13 4.47 2jsxA18 VAL 36 HB -0.01 -0.08 0.07 -0.04 2.12 2.06 2jsxA18 VAL 36 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 2jsxA18 VAL 36 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2jsxA18 SER 37 H -0.00 0.26 0.14 -0.55 8.46 8.31 2jsxA18 SER 37 HA -0.00 0.17 1.09 -0.75 4.49 4.99 2jsxA18 SER 37 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 2jsxA18 SER 37 HB3 -0.00 -0.01 0.00 -0.04 3.93 3.88 2jsxA18 ASP 38 H -0.00 0.73 0.18 -0.55 8.40 8.75 2jsxA18 ASP 38 HA -0.00 0.16 0.84 -0.75 4.63 4.88 2jsxA18 ASP 38 HB2 -0.00 0.06 -0.09 -0.04 2.71 2.63 2jsxA18 ASP 38 HB3 -0.00 0.00 0.22 -0.04 2.70 2.87 2jsxA18 ALA 39 H -0.00 0.21 -0.03 -0.55 8.40 8.03 2jsxA18 ALA 39 HA -0.00 0.06 0.49 -0.75 4.34 4.13 2jsxA18 ALA 39 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2jsxA18 PRO 40 HA -0.00 0.09 0.41 -0.51 4.44 4.42 2jsxA18 PRO 40 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.30 2jsxA18 PRO 40 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2jsxA18 PRO 40 HG2 -0.00 -0.08 0.01 -0.04 2.03 1.92 2jsxA18 PRO 40 HG3 -0.00 0.10 0.06 -0.04 2.03 2.15 2jsxA18 PRO 40 HD2 -0.00 -0.10 0.09 -0.04 3.68 3.63 2jsxA18 PRO 40 HD3 -0.00 0.17 0.10 -0.04 3.65 3.88 2jsxA18 SER 41 H -0.00 0.12 -0.26 -0.55 8.46 7.76 2jsxA18 SER 41 HA -0.00 0.19 0.58 -0.75 4.49 4.49 2jsxA18 SER 41 HB2 -0.00 0.00 0.03 -0.04 3.95 3.93 2jsxA18 SER 41 HB3 -0.00 0.03 0.10 -0.04 3.93 4.01 2jsxA18 GLY 42 H -0.00 0.17 -0.39 -0.55 8.43 7.66 2jsxA18 GLY 42 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.78 2jsxA18 GLY 42 HA3 -0.01 0.11 0.52 -0.51 4.01 4.12 2jsxA18 GLN 43 H -0.01 0.41 -0.01 -0.55 8.47 8.32 2jsxA18 GLN 43 HA -0.01 0.38 1.00 -0.75 4.36 4.98 2jsxA18 GLN 43 HB2 -0.01 -0.09 0.01 -0.04 2.15 2.03 2jsxA18 GLN 43 HB3 -0.01 -0.01 -0.11 -0.04 2.02 1.84 2jsxA18 GLN 43 HG2 -0.01 0.05 -0.19 -0.04 2.40 2.20 2jsxA18 GLN 43 HG3 -0.01 0.10 -0.47 -0.04 2.39 1.98 2jsxA18 GLN 43 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2jsxA18 GLN 43 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.63 2jsxA18 LEU 44 H -0.02 0.76 0.29 -0.55 8.37 8.85 2jsxA18 LEU 44 HA -0.01 0.12 1.05 -0.75 4.35 4.75 2jsxA18 LEU 44 HB2 -0.02 0.05 0.10 -0.04 1.64 1.72 2jsxA18 LEU 44 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.55 2jsxA18 LEU 44 HG -0.01 -0.03 -0.40 -0.04 1.64 1.16 2jsxA18 LEU 44 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.74 2jsxA18 LEU 44 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2jsxA18 ILE 45 H -0.01 0.76 0.34 -0.55 8.25 8.79 2jsxA18 ILE 45 HA -0.02 0.39 1.09 -0.75 4.18 4.88 2jsxA18 ILE 45 HB -0.01 -0.16 0.32 -0.04 1.89 2.00 2jsxA18 ILE 45 HG12 -0.01 -0.01 -0.11 -0.04 1.49 1.32 2jsxA18 ILE 45 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.12 2jsxA18 ILE 45 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2jsxA18 ILE 45 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.75 2jsxA18 VAL 46 H -0.04 0.66 0.42 -0.55 8.24 8.73 2jsxA18 VAL 46 HA -0.03 0.22 1.03 -0.75 4.13 4.60 2jsxA18 VAL 46 HB -0.07 -0.03 0.04 -0.04 2.12 2.02 2jsxA18 VAL 46 HG13 -0.07 0.02 -0.40 -0.04 0.97 0.48 2jsxA18 VAL 46 HG23 -0.05 0.01 -0.32 -0.04 0.95 0.55 2jsxA18 VAL 47 H -0.04 0.82 0.32 -0.55 8.24 8.79 2jsxA18 VAL 47 HA -0.07 0.27 1.09 -0.75 4.13 4.68 2jsxA18 VAL 47 HB -0.06 0.02 0.14 -0.04 2.12 2.18 2jsxA18 VAL 47 HG13 -0.13 -0.00 -0.28 -0.04 0.97 0.52 2jsxA18 VAL 47 HG23 -0.04 -0.03 -0.12 -0.04 0.95 0.72 2jsxA18 VAL 48 H -0.09 0.72 0.27 -0.55 8.24 8.60 2jsxA18 VAL 48 HA -0.09 0.37 1.03 -0.75 4.13 4.68 2jsxA18 VAL 48 HB -0.07 -0.08 0.10 -0.04 2.12 2.03 2jsxA18 VAL 48 HG13 -0.05 0.02 -0.22 -0.04 0.97 0.67 2jsxA18 VAL 48 HG23 -0.08 -0.00 -0.18 -0.04 0.95 0.64 2jsxA18 GLU 49 H -0.18 0.67 0.32 -0.55 8.60 8.87 2jsxA18 GLU 49 HA -0.54 0.37 1.13 -0.75 4.29 4.49 2jsxA18 GLU 49 HB2 -1.98 -0.01 0.03 -0.04 2.09 0.09 2jsxA18 GLU 49 HB3 -0.72 -0.04 -0.00 -0.04 1.99 1.18 2jsxA18 GLU 49 HG2 -0.16 0.27 0.39 -0.04 2.34 2.79 2jsxA18 GLU 49 HG3 -0.15 -0.07 0.01 -0.04 2.34 2.09 2jsxA18 ALA 50 H -0.27 0.75 0.36 -0.55 8.40 8.69 2jsxA18 ALA 50 HA 0.09 0.09 0.44 -0.75 4.34 4.20 2jsxA18 ALA 50 HB3 0.01 0.00 -0.11 -0.04 1.41 1.27 2jsxA18 GLU 51 H 0.12 0.08 0.15 -0.55 8.60 8.40 2jsxA18 GLU 51 HA 0.19 0.17 0.85 -0.75 4.29 4.75 2jsxA18 GLU 51 HB2 0.13 0.08 0.11 -0.04 2.09 2.38 2jsxA18 GLU 51 HB3 0.08 -0.12 0.22 -0.04 1.99 2.13 2jsxA18 GLU 51 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 2jsxA18 GLU 51 HG3 0.06 -0.06 -0.12 -0.04 2.34 2.19 2jsxA18 ASP 52 H 0.06 0.03 0.16 -0.55 8.40 8.10 2jsxA18 ASP 52 HA 0.04 0.19 0.51 -0.75 4.63 4.62 2jsxA18 ASP 52 HB2 0.03 -0.03 0.14 -0.04 2.71 2.82 2jsxA18 ASP 52 HB3 0.03 -0.10 0.10 -0.04 2.70 2.69 2jsxA18 SER 53 H 0.03 0.19 0.20 -0.55 8.46 8.33 2jsxA18 SER 53 HA 0.02 0.19 0.36 -0.75 4.49 4.30 2jsxA18 SER 53 HB2 0.01 0.06 0.06 -0.04 3.95 4.04 2jsxA18 SER 53 HB3 0.02 0.11 0.14 -0.04 3.93 4.15 2jsxA18 GLU 54 H 0.02 0.09 0.01 -0.55 8.60 8.16 2jsxA18 GLU 54 HA 0.01 0.15 0.44 -0.75 4.29 4.15 2jsxA18 GLU 54 HB2 0.01 0.07 0.04 -0.04 2.09 2.17 2jsxA18 GLU 54 HB3 0.01 0.06 0.09 -0.04 1.99 2.11 2jsxA18 GLU 54 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2jsxA18 GLU 54 HG3 0.01 0.09 0.01 -0.04 2.34 2.42 2jsxA18 THR 55 H 0.02 -0.01 -0.31 -0.55 8.28 7.43 2jsxA18 THR 55 HA 0.02 0.09 0.37 -0.75 4.39 4.12 2jsxA18 THR 55 HB 0.03 0.05 0.06 -0.04 4.32 4.42 2jsxA18 THR 55 HG23 0.03 0.03 0.02 -0.04 1.22 1.27 2jsxA18 LEU 56 H 0.02 0.32 -0.45 -0.55 8.37 7.71 2jsxA18 LEU 56 HA -0.00 0.10 0.34 -0.75 4.35 4.04 2jsxA18 LEU 56 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 2jsxA18 LEU 56 HB3 0.01 0.20 0.17 -0.04 1.64 1.98 2jsxA18 LEU 56 HG -0.01 -0.04 -0.25 -0.04 1.64 1.30 2jsxA18 LEU 56 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.69 2jsxA18 LEU 56 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2jsxA18 ILE 57 H 0.01 0.44 -0.10 -0.55 8.25 8.05 2jsxA18 ILE 57 HA -0.02 0.03 0.29 -0.75 4.18 3.72 2jsxA18 ILE 57 HB 0.00 0.05 0.19 -0.04 1.89 2.10 2jsxA18 ILE 57 HG12 0.00 -0.01 0.02 -0.04 1.49 1.45 2jsxA18 ILE 57 HG13 0.01 0.29 0.12 -0.04 1.21 1.60 2jsxA18 ILE 57 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2jsxA18 ILE 57 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 2jsxA18 GLN 58 H 0.01 0.73 -0.08 -0.55 8.47 8.59 2jsxA18 GLN 58 HA 0.01 -0.01 0.33 -0.75 4.36 3.94 2jsxA18 GLN 58 HB2 0.02 0.10 0.15 -0.04 2.15 2.38 2jsxA18 GLN 58 HB3 0.02 -0.01 0.00 -0.04 2.02 1.99 2jsxA18 GLN 58 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 2jsxA18 GLN 58 HG3 0.01 0.22 0.03 -0.04 2.39 2.62 2jsxA18 GLN 58 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2jsxA18 GLN 58 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2jsxA18 THR 59 H 0.02 0.48 -0.28 -0.55 8.28 7.95 2jsxA18 THR 59 HA 0.08 0.01 0.40 -0.75 4.39 4.13 2jsxA18 THR 59 HB 0.01 0.11 0.13 -0.04 4.32 4.52 2jsxA18 THR 59 HG23 0.09 0.02 -0.04 -0.04 1.22 1.25 2jsxA18 ILE 60 H -0.02 0.58 -0.13 -0.55 8.25 8.13 2jsxA18 ILE 60 HA -0.11 0.01 0.33 -0.75 4.18 3.66 2jsxA18 ILE 60 HB -0.05 0.08 0.11 -0.04 1.89 1.99 2jsxA18 ILE 60 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.27 2jsxA18 ILE 60 HG13 -0.04 0.32 0.00 -0.04 1.21 1.45 2jsxA18 ILE 60 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 2jsxA18 ILE 60 HD13 -0.04 -0.04 -0.14 -0.04 0.88 0.62 2jsxA18 GLU 61 H -0.03 0.73 -0.14 -0.55 8.60 8.62 2jsxA18 GLU 61 HA -0.04 0.00 0.42 -0.75 4.29 3.92 2jsxA18 GLU 61 HB2 0.00 0.16 0.13 -0.04 2.09 2.34 2jsxA18 GLU 61 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.90 2jsxA18 GLU 61 HG2 -0.02 0.23 -0.05 -0.04 2.34 2.46 2jsxA18 GLU 61 HG3 -0.01 -0.07 -0.06 -0.04 2.34 2.16 2jsxA18 SER 62 H 0.02 0.48 -0.25 -0.55 8.46 8.17 2jsxA18 SER 62 HA 0.09 0.01 0.38 -0.75 4.49 4.22 2jsxA18 SER 62 HB2 0.13 0.05 0.14 -0.04 3.95 4.24 2jsxA18 SER 62 HB3 0.29 0.17 0.14 -0.04 3.93 4.48 2jsxA18 VAL 63 H -0.15 0.47 -0.25 -0.55 8.24 7.76 2jsxA18 VAL 63 HA -0.83 0.00 0.29 -0.75 4.13 2.84 2jsxA18 VAL 63 HB -0.22 0.27 0.15 -0.04 2.12 2.28 2jsxA18 VAL 63 HG13 -0.27 -0.04 -0.14 -0.04 0.97 0.48 2jsxA18 VAL 63 HG23 -0.51 0.09 -0.03 -0.04 0.95 0.46 2jsxA18 ARG 64 H -0.09 0.44 -0.34 -0.55 8.46 7.91 2jsxA18 ARG 64 HA -0.06 -0.05 0.24 -0.75 4.34 3.71 2jsxA18 ARG 64 HB2 -0.03 0.21 0.07 -0.04 1.90 2.11 2jsxA18 ARG 64 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.72 2jsxA18 ARG 64 HG2 -0.07 -0.12 0.02 -0.04 1.67 1.47 2jsxA18 ARG 64 HG3 -0.07 0.38 0.10 -0.04 1.67 2.04 2jsxA18 ARG 64 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 2jsxA18 ARG 64 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 2jsxA18 ASN 65 H -0.00 0.34 -0.69 -0.55 8.53 7.63 2jsxA18 ASN 65 HA 0.01 0.07 0.40 -0.75 4.76 4.49 2jsxA18 ASN 65 HB2 0.07 0.19 0.14 -0.04 2.88 3.25 2jsxA18 ASN 65 HB3 0.05 -0.11 0.12 -0.04 2.79 2.80 2jsxA18 ASN 65 HD21 0.02 0.48 0.01 -0.04 7.03 7.51 2jsxA18 ASN 65 HD22 0.01 -0.13 -0.08 -0.04 7.74 7.50 2jsxA18 VAL 66 H 0.01 0.37 -0.53 -0.55 8.24 7.55 2jsxA18 VAL 66 HA 0.08 0.03 0.61 -0.75 4.13 4.09 2jsxA18 VAL 66 HB 0.02 0.04 0.03 -0.04 2.12 2.17 2jsxA18 VAL 66 HG13 0.07 -0.11 -0.06 -0.04 0.97 0.83 2jsxA18 VAL 66 HG23 0.20 0.05 -0.03 -0.04 0.95 1.13 2jsxA18 GLU 67 H 0.04 0.14 0.20 -0.55 8.60 8.43 2jsxA18 GLU 67 HA 0.01 0.13 0.40 -0.75 4.29 4.07 2jsxA18 GLU 67 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 2jsxA18 GLU 67 HB3 0.02 -0.11 0.18 -0.04 1.99 2.04 2jsxA18 GLU 67 HG2 0.01 -0.02 -0.22 -0.04 2.34 2.07 2jsxA18 GLU 67 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 2jsxA18 GLY 68 H 0.02 0.05 -0.14 -0.55 8.43 7.82 2jsxA18 GLY 68 HA2 0.01 0.08 0.34 -0.51 4.01 3.92 2jsxA18 GLY 68 HA3 0.01 -0.06 0.26 -0.51 4.01 3.71 2jsxA18 VAL 69 H 0.00 0.38 -0.76 -0.55 8.24 7.32 2jsxA18 VAL 69 HA -0.01 -0.05 0.51 -0.75 4.13 3.83 2jsxA18 VAL 69 HB -0.02 0.29 -0.02 -0.04 2.12 2.33 2jsxA18 VAL 69 HG13 -0.04 -0.01 -0.30 -0.04 0.97 0.58 2jsxA18 VAL 69 HG23 -0.03 -0.03 -0.15 -0.04 0.95 0.70 2jsxA18 LEU 70 H -0.02 0.47 0.40 -0.55 8.37 8.67 2jsxA18 LEU 70 HA -0.01 0.20 0.94 -0.75 4.35 4.73 2jsxA18 LEU 70 HB2 -0.01 0.10 0.06 -0.04 1.64 1.74 2jsxA18 LEU 70 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.54 2jsxA18 LEU 70 HG -0.01 -0.10 -0.20 -0.04 1.64 1.30 2jsxA18 LEU 70 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.69 2jsxA18 LEU 70 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 2jsxA18 ALA 71 H -0.02 0.63 0.38 -0.55 8.40 8.84 2jsxA18 ALA 71 HA -0.03 0.18 0.90 -0.75 4.34 4.64 2jsxA18 ALA 71 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.33 2jsxA18 VAL 72 H -0.04 0.24 0.11 -0.55 8.24 7.99 2jsxA18 VAL 72 HA -0.05 0.18 1.05 -0.75 4.13 4.56 2jsxA18 VAL 72 HB -0.07 0.00 0.11 -0.04 2.12 2.13 2jsxA18 VAL 72 HG13 -0.08 -0.01 -0.25 -0.04 0.97 0.59 2jsxA18 VAL 72 HG23 -0.08 0.01 -0.24 -0.04 0.95 0.60 2jsxA18 SER 73 H -0.04 0.73 0.21 -0.55 8.46 8.81 2jsxA18 SER 73 HA -0.04 0.13 0.79 -0.75 4.49 4.61 2jsxA18 SER 73 HB2 -0.02 -0.05 0.20 -0.04 3.95 4.04 2jsxA18 SER 73 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 2jsxA18 LEU 74 H -0.06 0.20 0.12 -0.55 8.37 8.09 2jsxA18 LEU 74 HA -0.03 0.14 0.71 -0.75 4.35 4.40 2jsxA18 LEU 74 HB2 -0.13 0.04 0.05 -0.04 1.64 1.56 2jsxA18 LEU 74 HB3 -0.10 -0.00 0.04 -0.04 1.64 1.54 2jsxA18 LEU 74 HG -0.07 0.02 -0.10 -0.04 1.64 1.45 2jsxA18 LEU 74 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.61 2jsxA18 LEU 74 HD23 0.02 -0.00 -0.30 -0.04 0.89 0.57 2jsxA18 VAL 75 H 0.01 0.59 0.31 -0.55 8.24 8.61 2jsxA18 VAL 75 HA 0.04 0.07 0.48 -0.75 4.13 3.96 2jsxA18 VAL 75 HB 0.04 0.06 0.18 -0.04 2.12 2.37 2jsxA18 VAL 75 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 2jsxA18 VAL 75 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2jsxA18 TYR 76 H 0.13 0.20 0.04 -0.55 8.29 8.11 2jsxA18 TYR 76 HA 0.01 0.24 0.91 -0.75 4.56 4.97 2jsxA18 TYR 76 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 2jsxA18 TYR 76 HB3 -0.02 -0.07 0.31 -0.04 2.98 3.17 2jsxA18 TYR 76 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.10 2jsxA18 TYR 76 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 2jsxA18 HIS 77 H -0.00 0.46 -0.11 -0.55 8.41 8.22 2jsxA18 HIS 77 HA -0.26 0.12 0.72 -0.75 4.63 4.46 2jsxA18 HIS 77 HB2 -0.08 -0.01 -0.22 -0.04 3.26 2.92 2jsxA18 HIS 77 HB3 -0.07 0.07 0.06 -0.04 3.20 3.22 2jsxA18 HIS 77 HD2 -0.09 0.03 -0.03 -0.04 6.97 6.83 2jsxA18 HIS 77 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.60 2jsxA18 GLN 78 H -0.47 0.26 -0.04 -0.55 8.47 7.67 2jsxA18 GLN 78 HA -0.24 0.16 0.89 -0.75 4.36 4.42 2jsxA18 GLN 78 HB2 -0.25 0.03 0.10 -0.04 2.15 1.98 2jsxA18 GLN 78 HB3 -0.13 -0.01 -0.04 -0.04 2.02 1.80 2jsxA18 GLN 78 HG2 -0.52 -0.08 -0.27 -0.04 2.40 1.50 2jsxA18 GLN 78 HG3 -0.06 0.02 -0.06 -0.04 2.39 2.25 2jsxA18 GLN 78 HE21 -0.07 -0.06 -0.00 -0.04 6.97 6.80 2jsxA18 GLN 78 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 2jsxA18 GLN 79 H -0.27 0.16 0.01 -0.55 8.47 7.82 2jsxA18 GLN 79 HA -0.22 0.20 0.94 -0.75 4.36 4.53 2jsxA18 GLN 79 HB2 -0.27 0.01 0.03 -0.04 2.15 1.88 2jsxA18 GLN 79 HB3 -0.13 -0.03 0.18 -0.04 2.02 2.00 2jsxA18 GLN 79 HG2 -0.07 0.02 -0.18 -0.04 2.40 2.14 2jsxA18 GLN 79 HG3 -0.08 -0.00 0.02 -0.04 2.39 2.29 2jsxA18 GLN 79 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 2jsxA18 GLN 79 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2jsxA18 GLU 80 H -0.09 0.22 0.14 -0.55 8.60 8.31 2jsxA18 GLU 80 HA -0.06 0.06 0.45 -0.75 4.29 4.00 2jsxA18 GLU 80 HB2 -0.05 0.18 -0.09 -0.04 2.09 2.09 2jsxA18 GLU 80 HB3 -0.04 -0.03 -0.01 -0.04 1.99 1.86 2jsxA18 GLU 80 HG2 -0.03 0.01 0.06 -0.04 2.34 2.34 2jsxA18 GLU 80 HG3 -0.03 0.20 0.04 -0.04 2.34 2.51 2jsxA18 GLU 81 H -0.04 0.14 0.17 -0.55 8.60 8.33 2jsxA18 GLU 81 HA -0.03 0.11 0.45 -0.75 4.29 4.06 2jsxA18 GLU 81 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 2jsxA18 GLU 81 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2jsxA18 GLU 81 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 2jsxA18 GLU 81 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.23 2jsxA18 GLN 82 H -0.03 -0.00 0.09 -0.55 8.47 7.99 2jsxA18 GLN 82 HA -0.03 0.53 0.99 -0.75 4.36 5.10 2jsxA18 GLN 82 HB2 -0.03 -0.04 0.15 -0.04 2.15 2.20 2jsxA18 GLN 82 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 2jsxA18 GLN 82 HG2 -0.02 -0.08 0.03 -0.04 2.40 2.28 2jsxA18 GLN 82 HG3 -0.02 0.02 -0.16 -0.04 2.39 2.19 2jsxA18 GLN 82 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 2jsxA18 GLN 82 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2jsxA18 GLY 83 H -0.02 0.26 0.01 -0.55 8.43 8.13 2jsxA18 GLY 83 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 2jsxA18 GLY 83 HA3 -0.02 0.15 0.84 -0.51 4.01 4.47 2jsxA18 GLU 84 H -0.02 0.22 -0.29 -0.55 8.60 7.96 2jsxA18 GLU 84 HA -0.01 0.16 0.71 -0.75 4.29 4.39 2jsxA18 GLU 84 HB2 -0.01 -0.00 0.04 -0.04 2.09 2.07 2jsxA18 GLU 84 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 2jsxA18 GLU 84 HG2 -0.01 0.01 -0.19 -0.04 2.34 2.11 2jsxA18 GLU 84 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2jsxA18 GLU 85 H -0.02 0.07 -0.06 -0.55 8.60 8.05 2jsxA18 GLU 85 HA -0.01 0.18 0.70 -0.75 4.29 4.40 2jsxA18 GLU 85 HB2 -0.02 0.08 0.07 -0.04 2.09 2.18 2jsxA18 GLU 85 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 2jsxA18 GLU 85 HG2 -0.01 -0.07 -0.07 -0.04 2.34 2.15 2jsxA18 GLU 85 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 2jsxA18 THR 86 H -0.02 0.18 -0.07 -0.55 8.28 7.83 2jsxA18 THR 86 HA -0.03 0.15 0.50 -0.75 4.39 4.26 2jsxA18 THR 86 HB -0.01 0.02 0.05 -0.04 4.32 4.33 2jsxA18 THR 86 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.01 2jsxA18 PRO 87 HA -0.02 0.10 0.60 -0.51 4.44 4.61 2jsxA18 PRO 87 HB2 -0.06 0.03 0.03 -0.04 2.28 2.24 2jsxA18 PRO 87 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2jsxA18 PRO 87 HG2 -0.04 0.07 0.08 -0.04 2.03 2.10 2jsxA18 PRO 87 HG3 -0.03 0.01 0.04 -0.04 2.03 2.02 2jsxA18 PRO 87 HD2 -0.05 0.13 0.17 -0.04 3.68 3.89 2jsxA18 PRO 87 HD3 -0.03 0.13 -0.15 -0.04 3.65 3.56 2jsxA18 ARG 88 H -0.07 0.27 0.02 -0.55 8.46 8.12 2jsxA18 ARG 88 HA -0.04 0.17 0.68 -0.75 4.34 4.39 2jsxA18 ARG 88 HB2 -0.39 -0.01 -0.08 -0.04 1.90 1.39 2jsxA18 ARG 88 HB3 -0.13 0.12 -0.24 -0.04 1.80 1.52 2jsxA18 ARG 88 HG2 -0.18 -0.05 -0.04 -0.04 1.67 1.35 2jsxA18 ARG 88 HG3 -0.44 -0.04 -0.09 -0.04 1.67 1.05 2jsxA18 ARG 88 HD2 -0.80 0.00 -0.08 -0.04 3.22 2.31 2jsxA18 ARG 88 HD3 -0.17 0.03 -0.09 -0.04 3.22 2.96 2jsxA18 SER 89 H 0.05 0.23 -0.01 -0.55 8.46 8.19 2jsxA18 SER 89 HA 0.03 0.21 0.97 -0.75 4.49 4.95 2jsxA18 SER 89 HB2 0.13 0.01 0.18 -0.04 3.95 4.23 2jsxA18 SER 89 HB3 0.11 0.02 0.05 -0.04 3.93 4.07 2jsxA18 HIS 90 H 0.06 0.28 -0.16 -0.55 8.41 8.04 2jsxA18 HIS 90 HA -0.02 0.18 0.87 -0.75 4.63 4.91 2jsxA18 HIS 90 HB2 0.04 0.03 0.14 -0.04 3.26 3.43 2jsxA18 HIS 90 HB3 0.08 0.00 0.05 -0.04 3.20 3.29 2jsxA18 HIS 90 HD2 0.04 0.01 -0.02 -0.04 6.97 6.96 2jsxA18 HIS 90 HE1 0.01 0.03 -0.07 -0.04 7.75 7.67 2jsxA18 HIS 91 H -0.10 0.33 -0.20 -0.55 8.41 7.90 2jsxA18 HIS 91 HA -0.21 0.27 1.03 -0.75 4.63 4.97 2jsxA18 HIS 91 HB2 -0.15 0.02 -0.00 -0.04 3.26 3.10 2jsxA18 HIS 91 HB3 -0.08 -0.01 -0.10 -0.04 3.20 2.97 2jsxA18 HIS 91 HD2 -0.01 0.04 -0.11 -0.04 6.97 6.84 2jsxA18 HIS 91 HE1 0.08 -0.00 0.02 -0.04 7.75 7.80 2jsxA18 HIS 92 H -0.33 0.29 -0.23 -0.55 8.41 7.60 2jsxA18 HIS 92 HA -0.28 0.10 0.74 -0.75 4.63 4.43 2jsxA18 HIS 92 HB2 -0.04 -0.00 -0.13 -0.04 3.26 3.05 2jsxA18 HIS 92 HB3 -0.09 0.01 -0.02 -0.04 3.20 3.05 2jsxA18 HIS 92 HD2 0.07 0.09 -0.33 -0.04 6.97 6.77 2jsxA18 HIS 92 HE1 0.05 0.00 0.02 -0.04 7.75 7.77 2jsxA18 HIS 93 H -0.15 0.16 0.06 -0.55 8.41 7.94 2jsxA18 HIS 93 HA -0.17 0.10 0.51 -0.75 4.63 4.31 2jsxA18 HIS 93 HB2 0.01 -0.03 0.20 -0.04 3.26 3.40 2jsxA18 HIS 93 HB3 -0.09 0.02 0.05 -0.04 3.20 3.14 2jsxA18 HIS 93 HD2 -0.04 -0.01 -0.09 -0.04 6.97 6.79 2jsxA18 HIS 93 HE1 0.09 -0.01 0.03 -0.04 7.75 7.81 2jsxA18 HIS 94 H -0.10 0.33 0.18 -0.55 8.41 8.27 2jsxA18 HIS 94 HA 0.13 0.04 0.37 -0.75 4.63 4.41 2jsxA18 HIS 94 HB2 0.12 0.08 0.16 -0.04 3.26 3.58 2jsxA18 HIS 94 HB3 0.10 0.03 0.02 -0.04 3.20 3.32 2jsxA18 HIS 94 HD2 0.06 0.02 0.02 -0.04 6.97 7.03 2jsxA18 HIS 94 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2jsxA18 HIS 95 H 0.28 0.51 0.25 -0.55 8.41 8.90 2jsxA18 HIS 95 HA 0.08 0.03 -0.00 -0.75 4.63 3.98 2jsxA18 HIS 95 HB2 0.09 0.28 0.15 -0.04 3.26 3.73 2jsxA18 HIS 95 HB3 0.07 -0.03 -0.09 -0.04 3.20 3.10 2jsxA18 HIS 95 HD2 -0.10 0.01 0.01 -0.04 6.97 6.84 2jsxA18 HIS 95 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69