============================================================================= 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 77.892 18.797 -7.617 -99.200 -91.000 TRP 5 1.040 76.379 13.548 -3.081 -99.200 -91.000 TRP6 5 1.020 75.327 14.060 -1.048 -99.200 -91.000 PHE 29 1.000 68.804 1.762 8.338 -99.200 -91.000 TYR 76 0.840 77.391 4.427 -8.625 -99.200 -91.000 HIS 77 0.900 77.959 2.037 -13.104 -99.200 -91.000 HIS 90 0.900 97.603 7.039 -16.464 -99.200 -91.000 HIS 91 0.900 95.983 8.157 -7.772 -99.200 -91.000 HIS 92 0.900 93.111 9.108 -15.661 -99.200 -91.000 HIS 93 0.900 93.908 13.610 -7.949 -99.200 -91.000 HIS 94 0.900 86.996 12.860 -6.326 -99.200 -91.000 HIS 95 0.900 92.396 18.014 -8.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA9 MET 1 HA 0.00 -0.07 0.17 -0.75 4.52 3.86 2jsxA9 MET 1 HB2 -0.02 -0.00 0.02 -0.04 2.15 2.11 2jsxA9 MET 1 HB3 -0.04 -0.01 -0.03 -0.04 2.03 1.91 2jsxA9 MET 1 HG2 -0.09 -0.04 -0.34 -0.04 2.63 2.12 2jsxA9 MET 1 HG3 -0.04 0.00 -0.04 -0.04 2.56 2.44 2jsxA9 MET 1 HE3 -0.12 -0.01 -0.08 -0.04 2.10 1.85 2jsxA9 HIS 2 H 0.02 0.16 0.04 -0.55 8.41 8.09 2jsxA9 HIS 2 HA -0.10 0.17 0.73 -0.75 4.63 4.68 2jsxA9 HIS 2 HB2 -0.03 0.06 -0.04 -0.04 3.26 3.21 2jsxA9 HIS 2 HB3 -0.04 -0.06 0.07 -0.04 3.20 3.13 2jsxA9 HIS 2 HD2 -0.02 0.02 0.06 -0.04 6.97 6.98 2jsxA9 HIS 2 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 2jsxA9 THR 3 H -0.48 0.19 0.01 -0.55 8.28 7.46 2jsxA9 THR 3 HA -0.44 0.06 0.54 -0.75 4.39 3.80 2jsxA9 THR 3 HB -1.29 0.02 0.11 -0.04 4.32 3.12 2jsxA9 THR 3 HG23 -1.07 -0.00 -0.15 -0.04 1.22 -0.05 2jsxA9 ASN 4 H -0.32 0.17 0.13 -0.55 8.53 7.96 2jsxA9 ASN 4 HA -0.17 0.21 0.90 -0.75 4.76 4.95 2jsxA9 ASN 4 HB2 -0.24 -0.03 0.21 -0.04 2.88 2.79 2jsxA9 ASN 4 HB3 -0.17 0.02 0.14 -0.04 2.79 2.74 2jsxA9 ASN 4 HD21 -0.08 0.12 0.05 -0.04 7.03 7.08 2jsxA9 ASN 4 HD22 0.15 -0.05 -0.04 -0.04 7.74 7.76 2jsxA9 TRP 5 H 0.10 0.33 -0.12 -0.55 7.97 7.73 2jsxA9 TRP 5 HA -0.06 0.22 0.87 -0.75 4.62 4.89 2jsxA9 TRP 5 HB2 -0.05 0.16 -0.38 -0.04 3.23 2.92 2jsxA9 TRP 5 HB3 -0.06 -0.11 -0.28 -0.04 3.23 2.74 2jsxA9 TRP 5 HD1 -0.06 -0.02 -0.05 -0.04 7.22 7.05 2jsxA9 TRP 5 HE1 -0.05 0.00 -0.04 -0.04 10.20 10.07 2jsxA9 TRP 5 HE3 -0.04 -0.10 -0.29 -0.04 7.59 7.12 2jsxA9 TRP 5 HZ2 -0.02 0.00 -0.04 -0.04 7.44 7.34 2jsxA9 TRP 5 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.02 2jsxA9 TRP 5 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 2jsxA9 GLN 6 H 0.11 0.62 0.25 -0.55 8.47 8.91 2jsxA9 GLN 6 HA 0.08 0.17 1.09 -0.75 4.36 4.94 2jsxA9 GLN 6 HB2 -0.44 0.02 -0.02 -0.04 2.15 1.66 2jsxA9 GLN 6 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 2jsxA9 GLN 6 HG2 0.01 0.08 0.08 -0.04 2.40 2.52 2jsxA9 GLN 6 HG3 -0.13 -0.01 0.10 -0.04 2.39 2.30 2jsxA9 GLN 6 HE21 -0.08 0.01 -0.28 -0.04 6.97 6.58 2jsxA9 GLN 6 HE22 -0.07 -0.10 -0.06 -0.04 7.69 7.42 2jsxA9 VAL 7 H 0.01 0.19 0.15 -0.55 8.24 8.04 2jsxA9 VAL 7 HA -0.30 0.17 0.95 -0.75 4.13 4.19 2jsxA9 VAL 7 HB -0.17 0.02 -0.02 -0.04 2.12 1.90 2jsxA9 VAL 7 HG13 -0.35 0.01 -0.11 -0.04 0.97 0.48 2jsxA9 VAL 7 HG23 0.03 0.00 0.06 -0.04 0.95 1.00 2jsxA9 CYS 8 H -0.17 0.68 0.34 -0.55 8.50 8.81 2jsxA9 CYS 8 HA 0.04 0.25 1.11 -0.75 4.58 5.22 2jsxA9 CYS 8 HB2 -0.22 -0.04 -0.08 -0.04 2.97 2.59 2jsxA9 CYS 8 HB3 -0.12 0.04 0.10 -0.04 2.97 2.95 2jsxA9 SER 9 H 0.02 0.67 0.37 -0.55 8.46 8.97 2jsxA9 SER 9 HA -0.03 0.34 1.22 -0.75 4.49 5.27 2jsxA9 SER 9 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.93 2jsxA9 SER 9 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 2jsxA9 LEU 10 H -0.01 0.69 0.43 -0.55 8.37 8.92 2jsxA9 LEU 10 HA -0.00 0.30 1.02 -0.75 4.35 4.92 2jsxA9 LEU 10 HB2 -0.00 -0.07 0.12 -0.04 1.64 1.65 2jsxA9 LEU 10 HB3 -0.00 0.00 -0.08 -0.04 1.64 1.52 2jsxA9 LEU 10 HG -0.02 0.01 -0.42 -0.04 1.64 1.16 2jsxA9 LEU 10 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 2jsxA9 LEU 10 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 2jsxA9 VAL 11 H -0.00 0.68 0.22 -0.55 8.24 8.59 2jsxA9 VAL 11 HA -0.00 0.20 1.05 -0.75 4.13 4.62 2jsxA9 VAL 11 HB -0.00 -0.04 0.20 -0.04 2.12 2.23 2jsxA9 VAL 11 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 2jsxA9 VAL 11 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 2jsxA9 VAL 12 H 0.00 0.79 0.24 -0.55 8.24 8.72 2jsxA9 VAL 12 HA 0.00 0.24 1.10 -0.75 4.13 4.72 2jsxA9 VAL 12 HB 0.01 -0.02 0.18 -0.04 2.12 2.24 2jsxA9 VAL 12 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.69 2jsxA9 VAL 12 HG23 0.01 0.00 -0.15 -0.04 0.95 0.78 2jsxA9 GLN 13 H 0.00 0.85 0.41 -0.55 8.47 9.19 2jsxA9 GLN 13 HA 0.00 0.36 0.98 -0.75 4.36 4.95 2jsxA9 GLN 13 HB2 0.00 -0.12 0.31 -0.04 2.15 2.31 2jsxA9 GLN 13 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2jsxA9 GLN 13 HG2 0.00 0.04 -0.03 -0.04 2.40 2.36 2jsxA9 GLN 13 HG3 0.00 0.02 -0.03 -0.04 2.39 2.34 2jsxA9 GLN 13 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.88 2jsxA9 GLN 13 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 2jsxA9 ALA 14 H 0.00 0.63 0.32 -0.55 8.40 8.80 2jsxA9 ALA 14 HA 0.01 0.14 0.90 -0.75 4.34 4.63 2jsxA9 ALA 14 HB3 0.01 0.01 -0.22 -0.04 1.41 1.17 2jsxA9 LYS 15 H 0.00 0.59 0.21 -0.55 8.42 8.67 2jsxA9 LYS 15 HA 0.00 0.07 0.63 -0.75 4.32 4.26 2jsxA9 LYS 15 HB2 0.00 0.08 0.21 -0.04 1.87 2.12 2jsxA9 LYS 15 HB3 0.00 -0.16 0.04 -0.04 1.79 1.63 2jsxA9 LYS 15 HG2 0.00 0.02 0.05 -0.04 1.46 1.48 2jsxA9 LYS 15 HG3 0.00 -0.02 0.07 -0.04 1.46 1.48 2jsxA9 LYS 15 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2jsxA9 LYS 15 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 2jsxA9 LYS 15 HE2 0.00 0.12 -0.09 -0.04 2.99 2.98 2jsxA9 LYS 15 HE3 0.00 -0.06 0.11 -0.04 2.99 3.00 2jsxA9 SER 16 H 0.00 0.23 0.29 -0.55 8.46 8.44 2jsxA9 SER 16 HA -0.00 0.08 0.25 -0.75 4.49 4.07 2jsxA9 SER 16 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.95 2jsxA9 SER 16 HB3 -0.00 0.42 0.18 -0.04 3.93 4.49 2jsxA9 GLU 17 H -0.00 0.09 -0.21 -0.55 8.60 7.94 2jsxA9 GLU 17 HA -0.00 0.19 0.70 -0.75 4.29 4.42 2jsxA9 GLU 17 HB2 -0.00 0.03 0.11 -0.04 2.09 2.20 2jsxA9 GLU 17 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 2jsxA9 GLU 17 HG2 -0.00 -0.09 0.01 -0.04 2.34 2.22 2jsxA9 GLU 17 HG3 -0.00 0.03 -0.18 -0.04 2.34 2.15 2jsxA9 ARG 18 H -0.00 0.42 -0.42 -0.55 8.46 7.91 2jsxA9 ARG 18 HA -0.00 0.19 0.80 -0.75 4.34 4.57 2jsxA9 ARG 18 HB2 0.00 0.00 -0.04 -0.04 1.90 1.82 2jsxA9 ARG 18 HB3 0.00 0.13 0.09 -0.04 1.80 1.97 2jsxA9 ARG 18 HG2 0.00 -0.13 0.16 -0.04 1.67 1.66 2jsxA9 ARG 18 HG3 -0.00 0.03 0.10 -0.04 1.67 1.76 2jsxA9 ARG 18 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 2jsxA9 ARG 18 HD3 0.00 0.00 0.05 -0.04 3.22 3.24 2jsxA9 ILE 19 H -0.00 0.25 -0.48 -0.55 8.25 7.47 2jsxA9 ILE 19 HA -0.00 0.08 0.17 -0.75 4.18 3.67 2jsxA9 ILE 19 HB -0.00 0.24 0.07 -0.04 1.89 2.15 2jsxA9 ILE 19 HG12 0.00 -0.03 -0.22 -0.04 1.49 1.20 2jsxA9 ILE 19 HG13 -0.00 0.10 -0.29 -0.04 1.21 0.98 2jsxA9 ILE 19 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.63 2jsxA9 ILE 19 HD13 -0.00 0.01 -0.19 -0.04 0.88 0.66 2jsxA9 SER 20 H -0.01 0.16 -0.30 -0.55 8.46 7.78 2jsxA9 SER 20 HA -0.01 0.11 0.29 -0.75 4.49 4.12 2jsxA9 SER 20 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 2jsxA9 SER 20 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2jsxA9 ASP 21 H -0.01 0.09 -0.33 -0.55 8.40 7.60 2jsxA9 ASP 21 HA -0.02 0.08 0.36 -0.75 4.63 4.30 2jsxA9 ASP 21 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 2jsxA9 ASP 21 HB3 -0.01 0.22 0.20 -0.04 2.70 3.08 2jsxA9 ILE 22 H -0.01 0.55 -0.10 -0.55 8.25 8.15 2jsxA9 ILE 22 HA -0.00 0.02 0.29 -0.75 4.18 3.73 2jsxA9 ILE 22 HB 0.00 0.07 -0.01 -0.04 1.89 1.91 2jsxA9 ILE 22 HG12 0.01 -0.13 -0.08 -0.04 1.49 1.25 2jsxA9 ILE 22 HG13 0.00 0.16 0.05 -0.04 1.21 1.38 2jsxA9 ILE 22 HG23 0.02 0.00 -0.19 -0.04 0.93 0.72 2jsxA9 ILE 22 HD13 0.01 0.00 -0.25 -0.04 0.88 0.60 2jsxA9 SER 23 H -0.02 0.66 -0.19 -0.55 8.46 8.37 2jsxA9 SER 23 HA -0.02 -0.01 0.31 -0.75 4.49 4.01 2jsxA9 SER 23 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2jsxA9 SER 23 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 2jsxA9 THR 24 H -0.04 0.36 -0.45 -0.55 8.28 7.60 2jsxA9 THR 24 HA -0.07 0.04 0.34 -0.75 4.39 3.95 2jsxA9 THR 24 HB -0.05 0.11 0.13 -0.04 4.32 4.47 2jsxA9 THR 24 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.07 2jsxA9 GLN 25 H -0.09 0.32 -0.14 -0.55 8.47 8.01 2jsxA9 GLN 25 HA -0.28 0.04 0.44 -0.75 4.36 3.81 2jsxA9 GLN 25 HB2 -0.06 0.05 0.22 -0.04 2.15 2.33 2jsxA9 GLN 25 HB3 -0.05 0.03 -0.01 -0.04 2.02 1.95 2jsxA9 GLN 25 HG2 0.02 -0.08 0.02 -0.04 2.40 2.31 2jsxA9 GLN 25 HG3 -0.09 0.03 0.04 -0.04 2.39 2.32 2jsxA9 GLN 25 HE21 -0.01 -0.12 -0.09 -0.04 6.97 6.71 2jsxA9 GLN 25 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.57 2jsxA9 LEU 26 H -0.10 0.62 -0.08 -0.55 8.37 8.27 2jsxA9 LEU 26 HA 0.04 0.04 0.20 -0.75 4.35 3.88 2jsxA9 LEU 26 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.57 2jsxA9 LEU 26 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.53 2jsxA9 LEU 26 HG 0.03 0.36 -0.02 -0.04 1.64 1.97 2jsxA9 LEU 26 HD13 0.03 -0.04 -0.18 -0.04 0.93 0.70 2jsxA9 LEU 26 HD23 0.20 -0.01 -0.08 -0.04 0.89 0.96 2jsxA9 ASN 27 H -0.13 0.46 -0.34 -0.55 8.53 7.98 2jsxA9 ASN 27 HA -0.05 -0.04 0.46 -0.75 4.76 4.37 2jsxA9 ASN 27 HB2 -0.06 0.10 0.17 -0.04 2.88 3.06 2jsxA9 ASN 27 HB3 -0.09 0.11 0.07 -0.04 2.79 2.84 2jsxA9 ASN 27 HD21 -0.03 -0.05 0.09 -0.04 7.03 7.00 2jsxA9 ASN 27 HD22 -0.02 -0.02 0.07 -0.04 7.74 7.73 2jsxA9 ALA 28 H -0.37 0.32 -0.61 -0.55 8.40 7.19 2jsxA9 ALA 28 HA -0.11 0.04 0.50 -0.75 4.34 4.01 2jsxA9 ALA 28 HB3 -0.27 0.01 0.12 -0.04 1.41 1.23 2jsxA9 PHE 29 H -0.14 0.35 -0.30 -0.55 8.34 7.69 2jsxA9 PHE 29 HA -0.01 0.13 0.68 -0.75 4.62 4.66 2jsxA9 PHE 29 HB2 -0.02 0.10 0.05 -0.04 3.15 3.25 2jsxA9 PHE 29 HB3 -0.02 -0.03 0.01 -0.04 3.06 2.99 2jsxA9 PHE 29 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 2jsxA9 PHE 29 HE2 -0.01 -0.07 -0.23 -0.04 7.38 7.04 2jsxA9 PHE 29 HZ -0.01 -0.01 -0.21 -0.04 7.32 7.05 2jsxA9 PRO 30 HA 0.06 0.03 0.39 -0.51 4.44 4.41 2jsxA9 PRO 30 HB2 0.04 -0.01 0.17 -0.04 2.28 2.44 2jsxA9 PRO 30 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 2jsxA9 PRO 30 HG2 0.05 -0.01 0.10 -0.04 2.03 2.13 2jsxA9 PRO 30 HG3 0.07 0.07 0.12 -0.04 2.03 2.24 2jsxA9 PRO 30 HD2 0.11 0.06 0.18 -0.04 3.68 3.99 2jsxA9 PRO 30 HD3 0.21 0.21 0.28 -0.04 3.65 4.31 2jsxA9 GLY 31 H 0.04 0.21 0.26 -0.55 8.43 8.40 2jsxA9 GLY 31 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 2jsxA9 GLY 31 HA3 -0.01 0.11 0.54 -0.51 4.01 4.14 2jsxA9 CYS 32 H 0.05 0.48 -0.37 -0.55 8.50 8.11 2jsxA9 CYS 32 HA -0.01 0.18 0.94 -0.75 4.58 4.94 2jsxA9 CYS 32 HB2 0.06 -0.06 -0.23 -0.04 2.97 2.70 2jsxA9 CYS 32 HB3 0.19 0.01 -0.09 -0.04 2.97 3.03 2jsxA9 GLU 33 H -0.02 0.62 0.30 -0.55 8.60 8.96 2jsxA9 GLU 33 HA -0.01 0.17 0.70 -0.75 4.29 4.40 2jsxA9 GLU 33 HB2 -0.01 0.06 -0.19 -0.04 2.09 1.91 2jsxA9 GLU 33 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.85 2jsxA9 GLU 33 HG2 -0.01 0.16 -0.12 -0.04 2.34 2.33 2jsxA9 GLU 33 HG3 -0.02 0.02 0.13 -0.04 2.34 2.43 2jsxA9 VAL 34 H -0.02 0.19 0.07 -0.55 8.24 7.94 2jsxA9 VAL 34 HA -0.01 0.12 0.81 -0.75 4.13 4.29 2jsxA9 VAL 34 HB -0.01 0.01 0.04 -0.04 2.12 2.12 2jsxA9 VAL 34 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 2jsxA9 VAL 34 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 2jsxA9 ALA 35 H -0.01 0.69 0.37 -0.55 8.40 8.90 2jsxA9 ALA 35 HA -0.01 0.16 0.76 -0.75 4.34 4.50 2jsxA9 ALA 35 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 2jsxA9 VAL 36 H -0.01 0.25 0.23 -0.55 8.24 8.16 2jsxA9 VAL 36 HA -0.01 0.21 0.94 -0.75 4.13 4.52 2jsxA9 VAL 36 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 2jsxA9 VAL 36 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 2jsxA9 VAL 36 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 2jsxA9 SER 37 H -0.00 0.25 0.08 -0.55 8.46 8.24 2jsxA9 SER 37 HA -0.00 0.23 1.16 -0.75 4.49 5.13 2jsxA9 SER 37 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.85 2jsxA9 SER 37 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.85 2jsxA9 ASP 38 H -0.00 0.83 0.19 -0.55 8.40 8.88 2jsxA9 ASP 38 HA -0.00 0.14 0.86 -0.75 4.63 4.88 2jsxA9 ASP 38 HB2 -0.00 0.04 0.04 -0.04 2.71 2.75 2jsxA9 ASP 38 HB3 -0.00 -0.02 0.28 -0.04 2.70 2.91 2jsxA9 ALA 39 H -0.00 0.31 0.14 -0.55 8.40 8.30 2jsxA9 ALA 39 HA -0.00 0.07 0.45 -0.75 4.34 4.10 2jsxA9 ALA 39 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 2jsxA9 PRO 40 HA -0.00 0.08 0.34 -0.51 4.44 4.34 2jsxA9 PRO 40 HB2 -0.00 0.07 -0.06 -0.04 2.28 2.25 2jsxA9 PRO 40 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2jsxA9 PRO 40 HG2 -0.00 -0.14 0.01 -0.04 2.03 1.85 2jsxA9 PRO 40 HG3 -0.00 0.09 0.06 -0.04 2.03 2.14 2jsxA9 PRO 40 HD2 -0.00 -0.06 0.13 -0.04 3.68 3.71 2jsxA9 PRO 40 HD3 -0.00 0.17 0.13 -0.04 3.65 3.90 2jsxA9 SER 41 H -0.00 0.07 -0.22 -0.55 8.46 7.76 2jsxA9 SER 41 HA -0.00 0.18 0.70 -0.75 4.49 4.62 2jsxA9 SER 41 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 2jsxA9 SER 41 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 2jsxA9 GLY 42 H -0.00 0.22 -0.15 -0.55 8.43 7.95 2jsxA9 GLY 42 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2jsxA9 GLY 42 HA3 0.00 0.16 0.84 -0.51 4.01 4.51 2jsxA9 GLN 43 H -0.00 0.24 0.14 -0.55 8.47 8.30 2jsxA9 GLN 43 HA 0.00 0.29 0.83 -0.75 4.36 4.73 2jsxA9 GLN 43 HB2 -0.00 -0.10 0.11 -0.04 2.15 2.12 2jsxA9 GLN 43 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.90 2jsxA9 GLN 43 HG2 -0.00 0.08 -0.19 -0.04 2.40 2.25 2jsxA9 GLN 43 HG3 -0.00 -0.06 -0.26 -0.04 2.39 2.02 2jsxA9 GLN 43 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2jsxA9 GLN 43 HE22 -0.00 0.05 -0.08 -0.04 7.69 7.61 2jsxA9 LEU 44 H 0.00 0.76 0.30 -0.55 8.37 8.89 2jsxA9 LEU 44 HA -0.00 0.14 1.12 -0.75 4.35 4.86 2jsxA9 LEU 44 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 2jsxA9 LEU 44 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 2jsxA9 LEU 44 HG 0.00 0.04 -0.37 -0.04 1.64 1.26 2jsxA9 LEU 44 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.69 2jsxA9 LEU 44 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 2jsxA9 ILE 45 H -0.00 0.76 0.34 -0.55 8.25 8.80 2jsxA9 ILE 45 HA -0.00 0.35 1.11 -0.75 4.18 4.88 2jsxA9 ILE 45 HB -0.01 -0.13 0.35 -0.04 1.89 2.06 2jsxA9 ILE 45 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.35 2jsxA9 ILE 45 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.16 2jsxA9 ILE 45 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2jsxA9 ILE 45 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 2jsxA9 VAL 46 H -0.01 0.69 0.46 -0.55 8.24 8.83 2jsxA9 VAL 46 HA -0.01 0.17 1.10 -0.75 4.13 4.64 2jsxA9 VAL 46 HB 0.00 -0.04 0.06 -0.04 2.12 2.11 2jsxA9 VAL 46 HG13 0.02 0.02 -0.31 -0.04 0.97 0.65 2jsxA9 VAL 46 HG23 0.02 0.00 -0.29 -0.04 0.95 0.65 2jsxA9 VAL 47 H -0.03 0.86 0.40 -0.55 8.24 8.92 2jsxA9 VAL 47 HA -0.06 0.31 1.20 -0.75 4.13 4.83 2jsxA9 VAL 47 HB -0.07 0.02 0.13 -0.04 2.12 2.16 2jsxA9 VAL 47 HG13 -0.12 -0.00 -0.15 -0.04 0.97 0.66 2jsxA9 VAL 47 HG23 -0.04 -0.03 -0.11 -0.04 0.95 0.74 2jsxA9 VAL 48 H -0.10 0.83 0.29 -0.55 8.24 8.71 2jsxA9 VAL 48 HA -0.11 0.53 1.09 -0.75 4.13 4.88 2jsxA9 VAL 48 HB -0.09 -0.06 0.10 -0.04 2.12 2.03 2jsxA9 VAL 48 HG13 -0.08 -0.00 -0.27 -0.04 0.97 0.58 2jsxA9 VAL 48 HG23 -0.03 -0.02 -0.28 -0.04 0.95 0.58 2jsxA9 GLU 49 H -0.29 0.47 0.18 -0.55 8.60 8.40 2jsxA9 GLU 49 HA -0.40 0.34 1.26 -0.75 4.29 4.74 2jsxA9 GLU 49 HB2 -1.72 -0.02 -0.14 -0.04 2.09 0.17 2jsxA9 GLU 49 HB3 -0.74 -0.05 -0.02 -0.04 1.99 1.14 2jsxA9 GLU 49 HG2 -1.24 -0.01 0.09 -0.04 2.34 1.14 2jsxA9 GLU 49 HG3 -2.14 -0.02 -0.05 -0.04 2.34 0.08 2jsxA9 ALA 50 H -0.20 0.60 0.22 -0.55 8.40 8.47 2jsxA9 ALA 50 HA 0.10 0.17 0.82 -0.75 4.34 4.68 2jsxA9 ALA 50 HB3 -0.02 0.01 -0.16 -0.04 1.41 1.19 2jsxA9 GLU 51 H 0.17 0.13 0.13 -0.55 8.60 8.47 2jsxA9 GLU 51 HA 0.23 0.10 0.61 -0.75 4.29 4.47 2jsxA9 GLU 51 HB2 0.15 0.02 0.07 -0.04 2.09 2.30 2jsxA9 GLU 51 HB3 0.08 -0.07 0.14 -0.04 1.99 2.10 2jsxA9 GLU 51 HG2 0.05 0.02 -0.07 -0.04 2.34 2.31 2jsxA9 GLU 51 HG3 0.02 0.05 -0.09 -0.04 2.34 2.28 2jsxA9 ASP 52 H 0.06 0.01 0.09 -0.55 8.40 8.01 2jsxA9 ASP 52 HA 0.04 0.24 0.69 -0.75 4.63 4.85 2jsxA9 ASP 52 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 2jsxA9 ASP 52 HB3 0.01 -0.14 0.06 -0.04 2.70 2.59 2jsxA9 SER 53 H 0.01 0.23 0.17 -0.55 8.46 8.32 2jsxA9 SER 53 HA -0.03 0.18 0.37 -0.75 4.49 4.26 2jsxA9 SER 53 HB2 0.00 0.10 0.14 -0.04 3.95 4.15 2jsxA9 SER 53 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.98 2jsxA9 GLU 54 H -0.01 0.09 -0.11 -0.55 8.60 8.03 2jsxA9 GLU 54 HA -0.02 0.11 0.23 -0.75 4.29 3.86 2jsxA9 GLU 54 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 2jsxA9 GLU 54 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2jsxA9 GLU 54 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 2jsxA9 GLU 54 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2jsxA9 THR 55 H -0.00 0.00 -0.34 -0.55 8.28 7.39 2jsxA9 THR 55 HA -0.01 0.09 0.34 -0.75 4.39 4.05 2jsxA9 THR 55 HB 0.01 0.10 0.05 -0.04 4.32 4.44 2jsxA9 THR 55 HG23 0.02 0.03 -0.00 -0.04 1.22 1.22 2jsxA9 LEU 56 H -0.03 0.36 -0.39 -0.55 8.37 7.77 2jsxA9 LEU 56 HA -0.06 0.08 0.33 -0.75 4.35 3.95 2jsxA9 LEU 56 HB2 -0.08 0.04 0.01 -0.04 1.64 1.57 2jsxA9 LEU 56 HB3 -0.07 0.12 0.16 -0.04 1.64 1.81 2jsxA9 LEU 56 HG -0.10 -0.05 -0.19 -0.04 1.64 1.27 2jsxA9 LEU 56 HD13 -0.14 -0.00 -0.04 -0.04 0.93 0.72 2jsxA9 LEU 56 HD23 -0.21 -0.00 -0.07 -0.04 0.89 0.57 2jsxA9 ILE 57 H -0.04 0.58 -0.04 -0.55 8.25 8.20 2jsxA9 ILE 57 HA -0.05 0.02 0.27 -0.75 4.18 3.67 2jsxA9 ILE 57 HB -0.03 0.05 0.16 -0.04 1.89 2.02 2jsxA9 ILE 57 HG12 -0.03 -0.01 0.00 -0.04 1.49 1.42 2jsxA9 ILE 57 HG13 -0.03 0.29 0.03 -0.04 1.21 1.45 2jsxA9 ILE 57 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.73 2jsxA9 ILE 57 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 2jsxA9 GLN 58 H -0.04 0.62 -0.08 -0.55 8.47 8.43 2jsxA9 GLN 58 HA -0.06 0.02 0.28 -0.75 4.36 3.84 2jsxA9 GLN 58 HB2 -0.04 0.07 0.08 -0.04 2.15 2.21 2jsxA9 GLN 58 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.96 2jsxA9 GLN 58 HG2 -0.03 0.24 0.08 -0.04 2.40 2.65 2jsxA9 GLN 58 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.27 2jsxA9 GLN 58 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 2jsxA9 GLN 58 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 2jsxA9 THR 59 H -0.07 0.38 -0.34 -0.55 8.28 7.70 2jsxA9 THR 59 HA -0.17 0.03 0.41 -0.75 4.39 3.90 2jsxA9 THR 59 HB -0.06 0.08 0.08 -0.04 4.32 4.37 2jsxA9 THR 59 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 2jsxA9 ILE 60 H -0.08 0.64 -0.09 -0.55 8.25 8.17 2jsxA9 ILE 60 HA -0.08 0.02 0.40 -0.75 4.18 3.77 2jsxA9 ILE 60 HB -0.06 0.10 0.08 -0.04 1.89 1.97 2jsxA9 ILE 60 HG12 -0.06 -0.05 -0.08 -0.04 1.49 1.27 2jsxA9 ILE 60 HG13 -0.07 0.29 -0.00 -0.04 1.21 1.39 2jsxA9 ILE 60 HG23 -0.04 -0.03 -0.15 -0.04 0.93 0.68 2jsxA9 ILE 60 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.62 2jsxA9 GLU 61 H -0.10 0.60 -0.23 -0.55 8.60 8.33 2jsxA9 GLU 61 HA -0.08 0.01 0.41 -0.75 4.29 3.89 2jsxA9 GLU 61 HB2 -0.06 -0.03 0.04 -0.04 2.09 2.00 2jsxA9 GLU 61 HB3 -0.09 0.12 0.10 -0.04 1.99 2.08 2jsxA9 GLU 61 HG2 -0.08 0.03 -0.20 -0.04 2.34 2.06 2jsxA9 GLU 61 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.22 2jsxA9 SER 62 H -0.25 0.42 -0.28 -0.55 8.46 7.80 2jsxA9 SER 62 HA -0.33 0.01 0.33 -0.75 4.49 3.74 2jsxA9 SER 62 HB2 -0.83 0.31 0.18 -0.04 3.95 3.58 2jsxA9 SER 62 HB3 -1.96 -0.03 -0.02 -0.04 3.93 1.87 2jsxA9 VAL 63 H -0.31 0.42 -0.34 -0.55 8.24 7.45 2jsxA9 VAL 63 HA 0.13 0.00 0.28 -0.75 4.13 3.78 2jsxA9 VAL 63 HB -0.06 0.34 0.14 -0.04 2.12 2.50 2jsxA9 VAL 63 HG13 0.03 -0.04 -0.17 -0.04 0.97 0.75 2jsxA9 VAL 63 HG23 0.06 0.03 -0.04 -0.04 0.95 0.95 2jsxA9 ARG 64 H -0.08 0.40 -0.29 -0.55 8.46 7.93 2jsxA9 ARG 64 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 2jsxA9 ARG 64 HB2 -0.04 0.12 0.06 -0.04 1.90 1.99 2jsxA9 ARG 64 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.75 2jsxA9 ARG 64 HG2 -0.02 -0.10 -0.03 -0.04 1.67 1.48 2jsxA9 ARG 64 HG3 -0.05 0.34 -0.01 -0.04 1.67 1.90 2jsxA9 ARG 64 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2jsxA9 ARG 64 HD3 -0.03 -0.04 -0.10 -0.04 3.22 3.01 2jsxA9 ASN 65 H -0.07 0.33 -0.61 -0.55 8.53 7.63 2jsxA9 ASN 65 HA -0.01 0.08 0.56 -0.75 4.76 4.64 2jsxA9 ASN 65 HB2 -0.07 0.13 0.12 -0.04 2.88 3.01 2jsxA9 ASN 65 HB3 -0.01 -0.12 0.15 -0.04 2.79 2.77 2jsxA9 ASN 65 HD21 -0.08 -0.04 -0.15 -0.04 7.03 6.72 2jsxA9 ASN 65 HD22 -0.05 -0.10 -0.12 -0.04 7.74 7.43 2jsxA9 VAL 66 H 0.04 0.32 -0.63 -0.55 8.24 7.41 2jsxA9 VAL 66 HA 0.08 0.11 0.92 -0.75 4.13 4.49 2jsxA9 VAL 66 HB 0.07 0.08 0.04 -0.04 2.12 2.27 2jsxA9 VAL 66 HG13 0.05 -0.07 -0.04 -0.04 0.97 0.86 2jsxA9 VAL 66 HG23 0.24 0.04 -0.05 -0.04 0.95 1.14 2jsxA9 GLU 67 H 0.04 0.11 0.13 -0.55 8.60 8.32 2jsxA9 GLU 67 HA 0.02 0.14 0.22 -0.75 4.29 3.91 2jsxA9 GLU 67 HB2 0.02 -0.14 0.16 -0.04 2.09 2.08 2jsxA9 GLU 67 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2jsxA9 GLU 67 HG2 0.03 -0.03 0.19 -0.04 2.34 2.49 2jsxA9 GLU 67 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 2jsxA9 GLY 68 H 0.02 0.04 -0.05 -0.55 8.43 7.90 2jsxA9 GLY 68 HA2 0.01 0.14 0.40 -0.51 4.01 4.05 2jsxA9 GLY 68 HA3 0.01 -0.08 0.31 -0.51 4.01 3.74 2jsxA9 VAL 69 H 0.02 0.27 -0.91 -0.55 8.24 7.07 2jsxA9 VAL 69 HA 0.01 -0.03 0.73 -0.75 4.13 4.09 2jsxA9 VAL 69 HB 0.02 0.32 0.01 -0.04 2.12 2.43 2jsxA9 VAL 69 HG13 0.01 -0.00 -0.30 -0.04 0.97 0.64 2jsxA9 VAL 69 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 2jsxA9 LEU 70 H 0.01 0.62 0.41 -0.55 8.37 8.86 2jsxA9 LEU 70 HA 0.00 0.16 0.76 -0.75 4.35 4.52 2jsxA9 LEU 70 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 2jsxA9 LEU 70 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.55 2jsxA9 LEU 70 HG 0.00 -0.03 -0.12 -0.04 1.64 1.45 2jsxA9 LEU 70 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.72 2jsxA9 LEU 70 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 2jsxA9 ALA 71 H 0.00 0.43 0.30 -0.55 8.40 8.59 2jsxA9 ALA 71 HA 0.00 0.18 0.87 -0.75 4.34 4.64 2jsxA9 ALA 71 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 2jsxA9 VAL 72 H -0.00 0.24 0.11 -0.55 8.24 8.04 2jsxA9 VAL 72 HA 0.00 0.19 0.98 -0.75 4.13 4.55 2jsxA9 VAL 72 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 2jsxA9 VAL 72 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.66 2jsxA9 VAL 72 HG23 0.00 0.01 -0.23 -0.04 0.95 0.69 2jsxA9 SER 73 H 0.00 0.77 0.22 -0.55 8.46 8.91 2jsxA9 SER 73 HA 0.00 0.16 0.99 -0.75 4.49 4.89 2jsxA9 SER 73 HB2 0.00 0.02 0.02 -0.04 3.95 3.94 2jsxA9 SER 73 HB3 0.00 -0.05 0.16 -0.04 3.93 4.00 2jsxA9 LEU 74 H 0.01 0.18 0.12 -0.55 8.37 8.13 2jsxA9 LEU 74 HA 0.01 0.17 0.75 -0.75 4.35 4.52 2jsxA9 LEU 74 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 2jsxA9 LEU 74 HB3 0.03 -0.01 0.14 -0.04 1.64 1.75 2jsxA9 LEU 74 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2jsxA9 LEU 74 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2jsxA9 LEU 74 HD23 0.10 0.01 -0.24 -0.04 0.89 0.72 2jsxA9 VAL 75 H 0.02 0.86 0.29 -0.55 8.24 8.86 2jsxA9 VAL 75 HA 0.00 0.12 0.90 -0.75 4.13 4.39 2jsxA9 VAL 75 HB -0.00 -0.02 0.09 -0.04 2.12 2.14 2jsxA9 VAL 75 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.85 2jsxA9 VAL 75 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 2jsxA9 TYR 76 H 0.05 0.20 -0.27 -0.55 8.29 7.72 2jsxA9 TYR 76 HA -0.13 0.12 0.36 -0.75 4.56 4.16 2jsxA9 TYR 76 HB2 -0.03 0.06 0.13 -0.04 3.06 3.18 2jsxA9 TYR 76 HB3 0.01 -0.08 0.10 -0.04 2.98 2.96 2jsxA9 TYR 76 HD2 0.06 0.10 0.05 -0.04 7.15 7.31 2jsxA9 TYR 76 HE2 0.09 0.03 0.07 -0.04 6.85 7.00 2jsxA9 HIS 77 H 0.26 0.44 0.14 -0.55 8.41 8.71 2jsxA9 HIS 77 HA -0.03 0.10 0.48 -0.75 4.63 4.42 2jsxA9 HIS 77 HB2 0.05 0.17 -0.18 -0.04 3.26 3.26 2jsxA9 HIS 77 HB3 -0.02 -0.31 0.10 -0.04 3.20 2.93 2jsxA9 HIS 77 HD2 -1.01 0.03 -0.15 -0.04 6.97 5.79 2jsxA9 HIS 77 HE1 -0.12 -0.04 0.03 -0.04 7.75 7.58 2jsxA9 GLN 78 H 0.10 0.14 0.14 -0.55 8.47 8.32 2jsxA9 GLN 78 HA 0.07 0.22 0.63 -0.75 4.36 4.51 2jsxA9 GLN 78 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 2jsxA9 GLN 78 HB3 0.04 -0.05 0.14 -0.04 2.02 2.11 2jsxA9 GLN 78 HG2 0.02 0.01 0.02 -0.04 2.40 2.40 2jsxA9 GLN 78 HG3 0.03 0.02 -0.04 -0.04 2.39 2.36 2jsxA9 GLN 78 HE21 0.01 0.01 0.05 -0.04 6.97 7.00 2jsxA9 GLN 78 HE22 0.01 -0.00 0.03 -0.04 7.69 7.69 2jsxA9 GLN 79 H 0.07 -0.06 0.05 -0.55 8.47 7.98 2jsxA9 GLN 79 HA 0.04 0.29 0.89 -0.75 4.36 4.83 2jsxA9 GLN 79 HB2 0.02 -0.02 0.04 -0.04 2.15 2.14 2jsxA9 GLN 79 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2jsxA9 GLN 79 HG2 0.03 -0.08 -0.35 -0.04 2.40 1.96 2jsxA9 GLN 79 HG3 0.01 0.02 -0.04 -0.04 2.39 2.34 2jsxA9 GLN 79 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2jsxA9 GLN 79 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2jsxA9 GLU 80 H 0.07 -0.11 -0.09 -0.55 8.60 7.92 2jsxA9 GLU 80 HA -0.03 0.22 0.53 -0.75 4.29 4.26 2jsxA9 GLU 80 HB2 -0.55 0.03 0.14 -0.04 2.09 1.67 2jsxA9 GLU 80 HB3 -0.25 -0.02 -0.10 -0.04 1.99 1.57 2jsxA9 GLU 80 HG2 -0.03 -0.15 0.06 -0.04 2.34 2.18 2jsxA9 GLU 80 HG3 -0.13 0.04 -0.05 -0.04 2.34 2.16 2jsxA9 GLU 81 H 0.05 0.48 0.11 -0.55 8.60 8.69 2jsxA9 GLU 81 HA 0.34 0.18 0.65 -0.75 4.29 4.71 2jsxA9 GLU 81 HB2 0.06 0.00 0.02 -0.04 2.09 2.13 2jsxA9 GLU 81 HB3 0.08 0.04 -0.04 -0.04 1.99 2.03 2jsxA9 GLU 81 HG2 0.04 0.11 0.13 -0.04 2.34 2.58 2jsxA9 GLU 81 HG3 0.04 -0.00 0.01 -0.04 2.34 2.34 2jsxA9 GLN 82 H 0.04 0.05 0.09 -0.55 8.47 8.10 2jsxA9 GLN 82 HA 0.07 0.15 0.59 -0.75 4.36 4.41 2jsxA9 GLN 82 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 2jsxA9 GLN 82 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 2jsxA9 GLN 82 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 2jsxA9 GLN 82 HG3 0.02 -0.07 0.07 -0.04 2.39 2.36 2jsxA9 GLN 82 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.88 2jsxA9 GLN 82 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 2jsxA9 GLY 83 H -0.03 0.06 0.00 -0.55 8.43 7.92 2jsxA9 GLY 83 HA2 -0.18 0.11 0.17 -0.51 4.01 3.60 2jsxA9 GLY 83 HA3 -0.04 0.14 0.69 -0.51 4.01 4.28 2jsxA9 GLU 84 H -0.06 0.11 0.17 -0.55 8.60 8.27 2jsxA9 GLU 84 HA -0.04 0.22 0.87 -0.75 4.29 4.59 2jsxA9 GLU 84 HB2 -0.04 0.00 0.03 -0.04 2.09 2.04 2jsxA9 GLU 84 HB3 -0.03 0.03 0.09 -0.04 1.99 2.05 2jsxA9 GLU 84 HG2 -0.07 0.03 -0.09 -0.04 2.34 2.17 2jsxA9 GLU 84 HG3 -0.12 -0.04 -0.07 -0.04 2.34 2.07 2jsxA9 GLU 85 H -0.01 -0.14 0.06 -0.55 8.60 7.95 2jsxA9 GLU 85 HA 0.01 0.04 0.42 -0.75 4.29 4.01 2jsxA9 GLU 85 HB2 0.04 0.04 0.02 -0.04 2.09 2.15 2jsxA9 GLU 85 HB3 0.07 0.03 -0.01 -0.04 1.99 2.04 2jsxA9 GLU 85 HG2 0.04 0.06 0.03 -0.04 2.34 2.43 2jsxA9 GLU 85 HG3 0.02 -0.00 0.05 -0.04 2.34 2.36 2jsxA9 THR 86 H 0.01 0.14 0.10 -0.55 8.28 7.98 2jsxA9 THR 86 HA -0.03 0.22 0.85 -0.75 4.39 4.68 2jsxA9 THR 86 HB -0.01 0.07 -0.19 -0.04 4.32 4.15 2jsxA9 THR 86 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 2jsxA9 PRO 87 HA -0.14 0.11 0.66 -0.51 4.44 4.55 2jsxA9 PRO 87 HB2 -1.18 -0.10 0.04 -0.04 2.28 1.00 2jsxA9 PRO 87 HB3 -0.59 0.01 0.09 -0.04 2.02 1.49 2jsxA9 PRO 87 HG2 -0.28 -0.00 -0.25 -0.04 2.03 1.46 2jsxA9 PRO 87 HG3 -0.34 -0.04 0.03 -0.04 2.03 1.64 2jsxA9 PRO 87 HD2 -0.10 0.14 0.11 -0.04 3.68 3.79 2jsxA9 PRO 87 HD3 -0.07 0.13 -0.12 -0.04 3.65 3.55 2jsxA9 ARG 88 H -0.23 0.07 0.11 -0.55 8.46 7.86 2jsxA9 ARG 88 HA -0.00 0.22 0.57 -0.75 4.34 4.37 2jsxA9 ARG 88 HB2 0.26 -0.14 0.22 -0.04 1.90 2.21 2jsxA9 ARG 88 HB3 0.08 0.06 0.07 -0.04 1.80 1.97 2jsxA9 ARG 88 HG2 0.06 0.07 -0.01 -0.04 1.67 1.76 2jsxA9 ARG 88 HG3 0.18 -0.03 0.06 -0.04 1.67 1.85 2jsxA9 ARG 88 HD2 0.09 -0.02 0.04 -0.04 3.22 3.30 2jsxA9 ARG 88 HD3 0.06 0.01 0.02 -0.04 3.22 3.27 2jsxA9 SER 89 H 0.25 0.11 0.10 -0.55 8.46 8.36 2jsxA9 SER 89 HA 0.00 0.27 0.78 -0.75 4.49 4.79 2jsxA9 SER 89 HB2 0.06 -0.01 0.07 -0.04 3.95 4.03 2jsxA9 SER 89 HB3 0.03 0.03 0.16 -0.04 3.93 4.10 2jsxA9 HIS 90 H -0.22 0.11 -0.29 -0.55 8.41 7.46 2jsxA9 HIS 90 HA -0.14 0.22 0.89 -0.75 4.63 4.84 2jsxA9 HIS 90 HB2 -0.12 0.10 -0.03 -0.04 3.26 3.17 2jsxA9 HIS 90 HB3 -0.07 0.04 -0.10 -0.04 3.20 3.03 2jsxA9 HIS 90 HD2 -0.04 -0.30 0.12 -0.04 6.97 6.71 2jsxA9 HIS 90 HE1 0.13 0.08 0.05 -0.04 7.75 7.96 2jsxA9 HIS 91 H -0.24 0.19 0.03 -0.55 8.41 7.84 2jsxA9 HIS 91 HA -0.25 0.10 0.63 -0.75 4.63 4.36 2jsxA9 HIS 91 HB2 -0.05 0.06 -0.06 -0.04 3.26 3.17 2jsxA9 HIS 91 HB3 -0.08 0.02 -0.01 -0.04 3.20 3.08 2jsxA9 HIS 91 HD2 0.05 -0.02 -0.23 -0.04 6.97 6.73 2jsxA9 HIS 91 HE1 -0.07 0.01 0.01 -0.04 7.75 7.66 2jsxA9 HIS 92 H -0.08 0.16 0.12 -0.55 8.41 8.06 2jsxA9 HIS 92 HA 0.03 0.12 0.83 -0.75 4.63 4.85 2jsxA9 HIS 92 HB2 0.03 -0.02 0.18 -0.04 3.26 3.41 2jsxA9 HIS 92 HB3 0.02 0.05 0.04 -0.04 3.20 3.27 2jsxA9 HIS 92 HD2 0.08 0.03 -0.08 -0.04 6.97 6.95 2jsxA9 HIS 92 HE1 0.08 -0.04 -0.01 -0.04 7.75 7.73 2jsxA9 HIS 93 H 0.02 0.19 0.14 -0.55 8.41 8.21 2jsxA9 HIS 93 HA -0.06 0.20 0.93 -0.75 4.63 4.95 2jsxA9 HIS 93 HB2 -0.25 -0.00 0.15 -0.04 3.26 3.11 2jsxA9 HIS 93 HB3 0.09 -0.03 -0.07 -0.04 3.20 3.15 2jsxA9 HIS 93 HD2 -0.04 0.12 0.05 -0.04 6.97 7.05 2jsxA9 HIS 93 HE1 -0.16 -0.04 -0.04 -0.04 7.75 7.47 2jsxA9 HIS 94 H -0.42 0.11 0.16 -0.55 8.41 7.73 2jsxA9 HIS 94 HA -0.06 0.20 0.85 -0.75 4.63 4.87 2jsxA9 HIS 94 HB2 0.05 -0.09 0.15 -0.04 3.26 3.32 2jsxA9 HIS 94 HB3 0.04 0.05 0.04 -0.04 3.20 3.29 2jsxA9 HIS 94 HD2 0.04 0.11 -0.27 -0.04 6.97 6.80 2jsxA9 HIS 94 HE1 0.04 0.01 0.04 -0.04 7.75 7.80 2jsxA9 HIS 95 H 0.24 0.11 0.07 -0.55 8.41 8.28 2jsxA9 HIS 95 HA 0.19 0.26 0.72 -0.75 4.63 5.04 2jsxA9 HIS 95 HB2 0.06 0.01 0.05 -0.04 3.26 3.34 2jsxA9 HIS 95 HB3 0.08 0.02 0.06 -0.04 3.20 3.32 2jsxA9 HIS 95 HD2 0.14 -0.01 -0.01 -0.04 6.97 7.04 2jsxA9 HIS 95 HE1 -0.17 0.00 -0.08 -0.04 7.75 7.46