============================================================================= 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 81.314 20.811 3.219 -99.200 -91.000 TRP 5 1.040 76.314 14.065 -2.255 -99.200 -91.000 TRP6 5 1.020 74.870 14.303 -0.428 -99.200 -91.000 PHE 29 1.000 69.045 1.712 8.561 -99.200 -91.000 TYR 76 0.840 74.619 5.446 -10.770 -99.200 -91.000 HIS 77 0.900 77.764 -0.097 -7.397 -99.200 -91.000 HIS 90 0.900 96.322 -23.677 -0.856 -99.200 -91.000 HIS 91 0.900 90.342 -21.099 3.487 -99.200 -91.000 HIS 92 0.900 100.752 -22.102 2.935 -99.200 -91.000 HIS 93 0.900 99.946 -18.342 5.394 -99.200 -91.000 HIS 94 0.900 92.876 -21.611 11.710 -99.200 -91.000 HIS 95 0.900 92.242 -27.225 5.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA5 MET 1 HA -0.00 -0.04 0.18 -0.75 4.52 3.90 2jsxA5 MET 1 HB2 0.01 0.01 0.04 -0.04 2.15 2.16 2jsxA5 MET 1 HB3 0.02 -0.06 0.08 -0.04 2.03 2.02 2jsxA5 MET 1 HG2 0.04 -0.00 -0.24 -0.04 2.63 2.38 2jsxA5 MET 1 HG3 0.01 -0.01 -0.04 -0.04 2.56 2.48 2jsxA5 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2jsxA5 HIS 2 H 0.05 0.18 0.03 -0.55 8.41 8.11 2jsxA5 HIS 2 HA -0.07 0.06 0.74 -0.75 4.63 4.61 2jsxA5 HIS 2 HB2 -0.06 -0.02 0.04 -0.04 3.26 3.18 2jsxA5 HIS 2 HB3 -0.09 0.03 0.13 -0.04 3.20 3.22 2jsxA5 HIS 2 HD2 -0.16 0.03 -0.13 -0.04 6.97 6.66 2jsxA5 HIS 2 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 2jsxA5 THR 3 H -0.39 0.14 0.14 -0.55 8.28 7.62 2jsxA5 THR 3 HA -0.27 -0.02 0.34 -0.75 4.39 3.69 2jsxA5 THR 3 HB -0.50 0.12 -0.09 -0.04 4.32 3.80 2jsxA5 THR 3 HG23 -0.38 -0.02 -0.11 -0.04 1.22 0.67 2jsxA5 ASN 4 H -0.11 0.10 -0.04 -0.55 8.53 7.93 2jsxA5 ASN 4 HA -0.06 0.18 0.92 -0.75 4.76 5.05 2jsxA5 ASN 4 HB2 -0.01 0.08 -0.01 -0.04 2.88 2.90 2jsxA5 ASN 4 HB3 0.01 -0.06 0.11 -0.04 2.79 2.81 2jsxA5 ASN 4 HD21 0.06 0.03 0.01 -0.04 7.03 7.10 2jsxA5 ASN 4 HD22 0.09 -0.02 -0.01 -0.04 7.74 7.76 2jsxA5 TRP 5 H 0.39 0.21 0.08 -0.55 7.97 8.11 2jsxA5 TRP 5 HA -0.00 0.20 0.89 -0.75 4.62 4.96 2jsxA5 TRP 5 HB2 0.01 0.06 -0.27 -0.04 3.23 2.99 2jsxA5 TRP 5 HB3 -0.00 -0.10 -0.45 -0.04 3.23 2.64 2jsxA5 TRP 5 HD1 0.02 -0.07 0.01 -0.04 7.22 7.15 2jsxA5 TRP 5 HE1 0.02 -0.02 -0.04 -0.04 10.20 10.12 2jsxA5 TRP 5 HE3 0.01 -0.08 -0.29 -0.04 7.59 7.18 2jsxA5 TRP 5 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.36 2jsxA5 TRP 5 HZ3 0.02 0.02 -0.07 -0.04 7.13 7.05 2jsxA5 TRP 5 HH2 0.03 -0.01 -0.05 -0.04 7.19 7.12 2jsxA5 GLN 6 H 0.18 0.75 0.32 -0.55 8.47 9.18 2jsxA5 GLN 6 HA 0.06 0.15 0.99 -0.75 4.36 4.80 2jsxA5 GLN 6 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 2jsxA5 GLN 6 HB3 0.06 0.02 -0.04 -0.04 2.02 2.02 2jsxA5 GLN 6 HG2 0.09 0.24 0.17 -0.04 2.40 2.86 2jsxA5 GLN 6 HG3 0.03 -0.06 0.02 -0.04 2.39 2.34 2jsxA5 GLN 6 HE21 0.06 0.30 0.08 -0.04 6.97 7.36 2jsxA5 GLN 6 HE22 0.03 -0.17 0.02 -0.04 7.69 7.53 2jsxA5 VAL 7 H 0.01 0.15 0.17 -0.55 8.24 8.01 2jsxA5 VAL 7 HA -0.16 0.32 1.08 -0.75 4.13 4.62 2jsxA5 VAL 7 HB -0.13 0.05 -0.00 -0.04 2.12 2.00 2jsxA5 VAL 7 HG13 -0.41 0.00 -0.15 -0.04 0.97 0.37 2jsxA5 VAL 7 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.86 2jsxA5 CYS 8 H -0.04 0.66 0.40 -0.55 8.50 8.97 2jsxA5 CYS 8 HA 0.13 0.14 0.67 -0.75 4.58 4.77 2jsxA5 CYS 8 HB2 0.03 0.12 0.26 -0.04 2.97 3.33 2jsxA5 CYS 8 HB3 0.01 -0.12 0.05 -0.04 2.97 2.86 2jsxA5 SER 9 H 0.12 0.39 0.39 -0.55 8.46 8.81 2jsxA5 SER 9 HA 0.02 0.43 1.26 -0.75 4.49 5.45 2jsxA5 SER 9 HB2 0.03 0.03 -0.01 -0.04 3.95 3.96 2jsxA5 SER 9 HB3 0.07 -0.08 0.15 -0.04 3.93 4.02 2jsxA5 LEU 10 H 0.01 0.63 0.42 -0.55 8.37 8.88 2jsxA5 LEU 10 HA 0.01 0.28 1.07 -0.75 4.35 4.96 2jsxA5 LEU 10 HB2 0.00 -0.03 0.17 -0.04 1.64 1.74 2jsxA5 LEU 10 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.50 2jsxA5 LEU 10 HG -0.01 -0.04 -0.35 -0.04 1.64 1.20 2jsxA5 LEU 10 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.75 2jsxA5 LEU 10 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.68 2jsxA5 VAL 11 H 0.01 0.77 0.29 -0.55 8.24 8.76 2jsxA5 VAL 11 HA 0.01 0.18 1.02 -0.75 4.13 4.58 2jsxA5 VAL 11 HB 0.01 -0.04 0.22 -0.04 2.12 2.27 2jsxA5 VAL 11 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 2jsxA5 VAL 11 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 2jsxA5 VAL 12 H 0.01 0.85 0.28 -0.55 8.24 8.84 2jsxA5 VAL 12 HA 0.01 0.17 1.04 -0.75 4.13 4.59 2jsxA5 VAL 12 HB 0.02 -0.00 0.22 -0.04 2.12 2.31 2jsxA5 VAL 12 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 2jsxA5 VAL 12 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 2jsxA5 GLN 13 H 0.01 0.80 0.43 -0.55 8.47 9.16 2jsxA5 GLN 13 HA 0.01 0.42 1.01 -0.75 4.36 5.04 2jsxA5 GLN 13 HB2 0.00 -0.12 0.33 -0.04 2.15 2.33 2jsxA5 GLN 13 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2jsxA5 GLN 13 HG2 0.00 0.01 -0.06 -0.04 2.40 2.32 2jsxA5 GLN 13 HG3 0.00 0.05 -0.09 -0.04 2.39 2.32 2jsxA5 GLN 13 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 2jsxA5 GLN 13 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.61 2jsxA5 ALA 14 H 0.01 0.76 0.34 -0.55 8.40 8.96 2jsxA5 ALA 14 HA 0.01 0.03 1.02 -0.75 4.34 4.65 2jsxA5 ALA 14 HB3 0.01 0.02 -0.21 -0.04 1.41 1.19 2jsxA5 LYS 15 H 0.01 0.76 0.26 -0.55 8.42 8.90 2jsxA5 LYS 15 HA 0.00 0.05 0.60 -0.75 4.32 4.22 2jsxA5 LYS 15 HB2 0.01 0.07 0.20 -0.04 1.87 2.11 2jsxA5 LYS 15 HB3 0.00 -0.17 0.00 -0.04 1.79 1.59 2jsxA5 LYS 15 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 2jsxA5 LYS 15 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 2jsxA5 LYS 15 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 2jsxA5 LYS 15 HD3 0.01 0.24 0.08 -0.04 1.68 1.97 2jsxA5 LYS 15 HE2 0.01 0.08 -0.13 -0.04 2.99 2.90 2jsxA5 LYS 15 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2jsxA5 SER 16 H 0.00 0.22 0.27 -0.55 8.46 8.41 2jsxA5 SER 16 HA 0.00 0.12 0.35 -0.75 4.49 4.22 2jsxA5 SER 16 HB2 0.00 0.14 0.18 -0.04 3.95 4.22 2jsxA5 SER 16 HB3 0.00 -0.09 0.18 -0.04 3.93 3.99 2jsxA5 GLU 17 H 0.00 0.11 -0.08 -0.55 8.60 8.09 2jsxA5 GLU 17 HA 0.00 0.11 0.32 -0.75 4.29 3.97 2jsxA5 GLU 17 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2jsxA5 GLU 17 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 2jsxA5 GLU 17 HG2 0.00 -0.11 0.02 -0.04 2.34 2.22 2jsxA5 GLU 17 HG3 0.00 0.05 -0.17 -0.04 2.34 2.18 2jsxA5 ARG 18 H 0.00 0.26 -0.73 -0.55 8.46 7.45 2jsxA5 ARG 18 HA 0.00 0.18 0.72 -0.75 4.34 4.48 2jsxA5 ARG 18 HB2 0.00 -0.04 -0.04 -0.04 1.90 1.79 2jsxA5 ARG 18 HB3 0.01 0.13 0.05 -0.04 1.80 1.95 2jsxA5 ARG 18 HG2 0.01 -0.05 0.10 -0.04 1.67 1.69 2jsxA5 ARG 18 HG3 0.00 -0.01 0.09 -0.04 1.67 1.72 2jsxA5 ARG 18 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2jsxA5 ARG 18 HD3 0.01 -0.04 0.12 -0.04 3.22 3.27 2jsxA5 ILE 19 H 0.00 0.38 -0.29 -0.55 8.25 7.80 2jsxA5 ILE 19 HA 0.01 0.02 0.24 -0.75 4.18 3.69 2jsxA5 ILE 19 HB 0.00 0.20 0.14 -0.04 1.89 2.20 2jsxA5 ILE 19 HG12 0.01 -0.04 -0.20 -0.04 1.49 1.21 2jsxA5 ILE 19 HG13 0.00 0.18 -0.14 -0.04 1.21 1.22 2jsxA5 ILE 19 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.67 2jsxA5 ILE 19 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 2jsxA5 SER 20 H 0.00 0.20 -0.34 -0.55 8.46 7.77 2jsxA5 SER 20 HA -0.00 0.06 0.28 -0.75 4.49 4.08 2jsxA5 SER 20 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2jsxA5 SER 20 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2jsxA5 ASP 21 H -0.00 0.20 -0.27 -0.55 8.40 7.78 2jsxA5 ASP 21 HA -0.01 0.07 0.36 -0.75 4.63 4.30 2jsxA5 ASP 21 HB2 -0.00 0.13 0.15 -0.04 2.71 2.95 2jsxA5 ASP 21 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 2jsxA5 ILE 22 H 0.00 0.56 -0.04 -0.55 8.25 8.22 2jsxA5 ILE 22 HA 0.01 0.04 0.24 -0.75 4.18 3.71 2jsxA5 ILE 22 HB 0.01 0.01 -0.02 -0.04 1.89 1.85 2jsxA5 ILE 22 HG12 0.02 0.02 -0.18 -0.04 1.49 1.31 2jsxA5 ILE 22 HG13 0.01 0.17 -0.01 -0.04 1.21 1.34 2jsxA5 ILE 22 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.68 2jsxA5 ILE 22 HD13 0.01 -0.02 -0.28 -0.04 0.88 0.55 2jsxA5 SER 23 H 0.00 0.75 -0.18 -0.55 8.46 8.48 2jsxA5 SER 23 HA 0.01 -0.01 0.27 -0.75 4.49 4.00 2jsxA5 SER 23 HB2 -0.00 0.11 0.06 -0.04 3.95 4.07 2jsxA5 SER 23 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.86 2jsxA5 THR 24 H -0.02 0.34 -0.38 -0.55 8.28 7.67 2jsxA5 THR 24 HA -0.04 0.06 0.32 -0.75 4.39 3.98 2jsxA5 THR 24 HB -0.03 0.12 0.15 -0.04 4.32 4.51 2jsxA5 THR 24 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 2jsxA5 GLN 25 H -0.05 0.42 -0.15 -0.55 8.47 8.15 2jsxA5 GLN 25 HA -0.21 0.04 0.43 -0.75 4.36 3.85 2jsxA5 GLN 25 HB2 -0.03 0.11 0.16 -0.04 2.15 2.34 2jsxA5 GLN 25 HB3 -0.05 -0.01 -0.05 -0.04 2.02 1.87 2jsxA5 GLN 25 HG2 -0.10 -0.02 0.01 -0.04 2.40 2.25 2jsxA5 GLN 25 HG3 -0.06 0.01 -0.01 -0.04 2.39 2.29 2jsxA5 GLN 25 HE21 -0.01 0.05 -0.23 -0.04 6.97 6.74 2jsxA5 GLN 25 HE22 0.00 -0.00 -0.09 -0.04 7.69 7.56 2jsxA5 LEU 26 H -0.02 0.65 -0.11 -0.55 8.37 8.35 2jsxA5 LEU 26 HA 0.24 0.04 0.39 -0.75 4.35 4.27 2jsxA5 LEU 26 HB2 0.04 0.04 0.02 -0.04 1.64 1.69 2jsxA5 LEU 26 HB3 0.11 -0.07 -0.09 -0.04 1.64 1.54 2jsxA5 LEU 26 HG 0.07 0.29 -0.03 -0.04 1.64 1.93 2jsxA5 LEU 26 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 2jsxA5 LEU 26 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.96 2jsxA5 ASN 27 H -0.04 0.43 -0.25 -0.55 8.53 8.13 2jsxA5 ASN 27 HA 0.01 0.28 0.57 -0.75 4.76 4.87 2jsxA5 ASN 27 HB2 -0.03 0.09 0.15 -0.04 2.88 3.05 2jsxA5 ASN 27 HB3 -0.02 -0.05 0.18 -0.04 2.79 2.86 2jsxA5 ASN 27 HD21 -0.01 0.54 0.09 -0.04 7.03 7.61 2jsxA5 ASN 27 HD22 0.00 -0.10 0.06 -0.04 7.74 7.66 2jsxA5 ALA 28 H -0.24 0.20 -0.87 -0.55 8.40 6.95 2jsxA5 ALA 28 HA -0.10 0.05 0.64 -0.75 4.34 4.17 2jsxA5 ALA 28 HB3 -0.32 0.03 0.10 -0.04 1.41 1.18 2jsxA5 PHE 29 H -0.18 0.30 -0.11 -0.55 8.34 7.80 2jsxA5 PHE 29 HA 0.01 0.06 0.46 -0.75 4.62 4.40 2jsxA5 PHE 29 HB2 0.00 0.04 0.06 -0.04 3.15 3.22 2jsxA5 PHE 29 HB3 0.01 -0.02 0.02 -0.04 3.06 3.02 2jsxA5 PHE 29 HD2 0.00 0.02 0.02 -0.04 7.28 7.29 2jsxA5 PHE 29 HE2 -0.00 -0.07 -0.15 -0.04 7.38 7.12 2jsxA5 PHE 29 HZ -0.00 -0.02 -0.15 -0.04 7.32 7.11 2jsxA5 PRO 30 HA 0.08 0.06 0.41 -0.51 4.44 4.48 2jsxA5 PRO 30 HB2 0.08 -0.02 0.16 -0.04 2.28 2.45 2jsxA5 PRO 30 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 2jsxA5 PRO 30 HG2 0.08 -0.02 0.12 -0.04 2.03 2.17 2jsxA5 PRO 30 HG3 0.08 0.08 0.13 -0.04 2.03 2.27 2jsxA5 PRO 30 HD2 0.16 0.05 0.18 -0.04 3.68 4.04 2jsxA5 PRO 30 HD3 0.18 0.19 0.29 -0.04 3.65 4.27 2jsxA5 GLY 31 H 0.08 0.23 0.26 -0.55 8.43 8.46 2jsxA5 GLY 31 HA2 0.07 -0.01 0.38 -0.51 4.01 3.94 2jsxA5 GLY 31 HA3 0.07 0.18 0.74 -0.51 4.01 4.49 2jsxA5 CYS 32 H 0.09 0.48 -0.11 -0.55 8.50 8.40 2jsxA5 CYS 32 HA 0.03 0.14 0.93 -0.75 4.58 4.92 2jsxA5 CYS 32 HB2 0.09 -0.08 -0.22 -0.04 2.97 2.72 2jsxA5 CYS 32 HB3 0.21 0.15 0.07 -0.04 2.97 3.36 2jsxA5 GLU 33 H 0.01 0.53 0.21 -0.55 8.60 8.80 2jsxA5 GLU 33 HA 0.02 0.20 0.87 -0.75 4.29 4.63 2jsxA5 GLU 33 HB2 0.01 0.03 -0.10 -0.04 2.09 1.99 2jsxA5 GLU 33 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2jsxA5 GLU 33 HG2 0.00 0.16 -0.23 -0.04 2.34 2.24 2jsxA5 GLU 33 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 2jsxA5 VAL 34 H 0.01 0.20 0.10 -0.55 8.24 8.01 2jsxA5 VAL 34 HA 0.01 0.18 0.88 -0.75 4.13 4.44 2jsxA5 VAL 34 HB 0.01 0.01 0.06 -0.04 2.12 2.16 2jsxA5 VAL 34 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 2jsxA5 VAL 34 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 2jsxA5 ALA 35 H 0.00 0.74 0.35 -0.55 8.40 8.94 2jsxA5 ALA 35 HA -0.00 0.20 0.89 -0.75 4.34 4.67 2jsxA5 ALA 35 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.39 2jsxA5 VAL 36 H -0.00 0.14 0.24 -0.55 8.24 8.07 2jsxA5 VAL 36 HA -0.00 0.20 0.84 -0.75 4.13 4.41 2jsxA5 VAL 36 HB -0.00 -0.07 0.15 -0.04 2.12 2.15 2jsxA5 VAL 36 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 2jsxA5 VAL 36 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.89 2jsxA5 SER 37 H 0.00 0.25 0.11 -0.55 8.46 8.27 2jsxA5 SER 37 HA 0.00 0.22 1.09 -0.75 4.49 5.05 2jsxA5 SER 37 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 2jsxA5 SER 37 HB3 0.00 0.06 -0.15 -0.04 3.93 3.80 2jsxA5 ASP 38 H 0.00 0.86 0.20 -0.55 8.40 8.92 2jsxA5 ASP 38 HA 0.00 0.17 0.99 -0.75 4.63 5.03 2jsxA5 ASP 38 HB2 0.00 -0.02 0.26 -0.04 2.71 2.92 2jsxA5 ASP 38 HB3 0.00 -0.15 0.11 -0.04 2.70 2.62 2jsxA5 ALA 39 H 0.00 0.29 -0.00 -0.55 8.40 8.14 2jsxA5 ALA 39 HA 0.00 0.08 0.45 -0.75 4.34 4.12 2jsxA5 ALA 39 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2jsxA5 PRO 40 HA 0.00 0.07 0.31 -0.51 4.44 4.31 2jsxA5 PRO 40 HB2 0.00 0.08 -0.03 -0.04 2.28 2.29 2jsxA5 PRO 40 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2jsxA5 PRO 40 HG2 0.00 -0.16 0.03 -0.04 2.03 1.86 2jsxA5 PRO 40 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 2jsxA5 PRO 40 HD2 0.00 -0.07 0.11 -0.04 3.68 3.68 2jsxA5 PRO 40 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 2jsxA5 SER 41 H 0.00 0.07 -0.28 -0.55 8.46 7.70 2jsxA5 SER 41 HA 0.00 0.11 0.35 -0.75 4.49 4.20 2jsxA5 SER 41 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2jsxA5 SER 41 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2jsxA5 GLY 42 H 0.00 0.26 -0.30 -0.55 8.43 7.85 2jsxA5 GLY 42 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 2jsxA5 GLY 42 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 2jsxA5 GLN 43 H 0.00 0.38 0.11 -0.55 8.47 8.41 2jsxA5 GLN 43 HA 0.01 0.30 0.82 -0.75 4.36 4.73 2jsxA5 GLN 43 HB2 0.00 -0.10 0.09 -0.04 2.15 2.10 2jsxA5 GLN 43 HB3 0.00 -0.02 -0.13 -0.04 2.02 1.83 2jsxA5 GLN 43 HG2 0.00 0.06 -0.17 -0.04 2.40 2.25 2jsxA5 GLN 43 HG3 0.00 0.05 -0.34 -0.04 2.39 2.06 2jsxA5 GLN 43 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 2jsxA5 GLN 43 HE22 0.00 0.04 -0.07 -0.04 7.69 7.62 2jsxA5 LEU 44 H 0.01 0.71 0.29 -0.55 8.37 8.83 2jsxA5 LEU 44 HA 0.01 0.17 1.03 -0.75 4.35 4.81 2jsxA5 LEU 44 HB2 0.01 0.01 0.12 -0.04 1.64 1.75 2jsxA5 LEU 44 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 2jsxA5 LEU 44 HG 0.01 -0.01 -0.50 -0.04 1.64 1.09 2jsxA5 LEU 44 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 2jsxA5 LEU 44 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 2jsxA5 ILE 45 H 0.00 0.83 0.34 -0.55 8.25 8.87 2jsxA5 ILE 45 HA 0.01 0.33 1.07 -0.75 4.18 4.83 2jsxA5 ILE 45 HB 0.00 -0.25 0.35 -0.04 1.89 1.95 2jsxA5 ILE 45 HG12 0.00 -0.02 -0.06 -0.04 1.49 1.38 2jsxA5 ILE 45 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.17 2jsxA5 ILE 45 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 2jsxA5 ILE 45 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 2jsxA5 VAL 46 H 0.01 0.69 0.46 -0.55 8.24 8.85 2jsxA5 VAL 46 HA 0.01 0.26 1.12 -0.75 4.13 4.76 2jsxA5 VAL 46 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 2jsxA5 VAL 46 HG13 0.03 0.01 -0.32 -0.04 0.97 0.65 2jsxA5 VAL 46 HG23 0.03 -0.00 -0.27 -0.04 0.95 0.67 2jsxA5 VAL 47 H -0.01 0.86 0.37 -0.55 8.24 8.91 2jsxA5 VAL 47 HA -0.02 0.33 1.23 -0.75 4.13 4.92 2jsxA5 VAL 47 HB -0.05 0.02 0.18 -0.04 2.12 2.23 2jsxA5 VAL 47 HG13 -0.10 -0.00 -0.12 -0.04 0.97 0.71 2jsxA5 VAL 47 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.78 2jsxA5 VAL 48 H -0.04 0.57 0.29 -0.55 8.24 8.51 2jsxA5 VAL 48 HA -0.04 0.54 1.20 -0.75 4.13 5.08 2jsxA5 VAL 48 HB -0.04 -0.09 0.08 -0.04 2.12 2.03 2jsxA5 VAL 48 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 2jsxA5 VAL 48 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.67 2jsxA5 GLU 49 H -0.10 0.73 0.33 -0.55 8.60 9.00 2jsxA5 GLU 49 HA -0.19 0.31 1.10 -0.75 4.29 4.76 2jsxA5 GLU 49 HB2 -1.12 -0.03 -0.11 -0.04 2.09 0.80 2jsxA5 GLU 49 HB3 -0.48 -0.06 -0.19 -0.04 1.99 1.22 2jsxA5 GLU 49 HG2 -0.31 0.14 0.06 -0.04 2.34 2.18 2jsxA5 GLU 49 HG3 -0.84 -0.03 -0.02 -0.04 2.34 1.41 2jsxA5 ALA 50 H -0.00 0.63 0.30 -0.55 8.40 8.79 2jsxA5 ALA 50 HA 0.29 0.13 0.56 -0.75 4.34 4.57 2jsxA5 ALA 50 HB3 0.07 0.02 -0.16 -0.04 1.41 1.30 2jsxA5 GLU 51 H 0.17 0.14 0.10 -0.55 8.60 8.46 2jsxA5 GLU 51 HA 0.19 0.16 0.66 -0.75 4.29 4.55 2jsxA5 GLU 51 HB2 0.04 0.02 0.04 -0.04 2.09 2.15 2jsxA5 GLU 51 HB3 0.04 -0.14 0.20 -0.04 1.99 2.04 2jsxA5 GLU 51 HG2 0.03 -0.05 -0.18 -0.04 2.34 2.09 2jsxA5 GLU 51 HG3 0.02 0.39 0.07 -0.04 2.34 2.78 2jsxA5 ASP 52 H 0.05 0.06 0.10 -0.55 8.40 8.06 2jsxA5 ASP 52 HA 0.03 0.17 0.48 -0.75 4.63 4.55 2jsxA5 ASP 52 HB2 0.02 -0.14 0.10 -0.04 2.71 2.65 2jsxA5 ASP 52 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 2jsxA5 SER 53 H 0.02 0.25 0.18 -0.55 8.46 8.36 2jsxA5 SER 53 HA 0.01 0.17 0.36 -0.75 4.49 4.28 2jsxA5 SER 53 HB2 0.01 0.05 0.02 -0.04 3.95 3.98 2jsxA5 SER 53 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2jsxA5 GLU 54 H 0.01 0.09 -0.14 -0.55 8.60 8.02 2jsxA5 GLU 54 HA -0.01 0.13 0.36 -0.75 4.29 4.01 2jsxA5 GLU 54 HB2 -0.00 0.07 0.09 -0.04 2.09 2.21 2jsxA5 GLU 54 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 2jsxA5 GLU 54 HG2 -0.01 0.01 -0.23 -0.04 2.34 2.07 2jsxA5 GLU 54 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2jsxA5 THR 55 H 0.01 0.01 -0.32 -0.55 8.28 7.43 2jsxA5 THR 55 HA 0.00 0.09 0.33 -0.75 4.39 4.06 2jsxA5 THR 55 HB 0.03 0.13 0.05 -0.04 4.32 4.48 2jsxA5 THR 55 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 2jsxA5 LEU 56 H 0.01 0.37 -0.44 -0.55 8.37 7.76 2jsxA5 LEU 56 HA -0.01 0.08 0.28 -0.75 4.35 3.95 2jsxA5 LEU 56 HB2 0.01 0.09 -0.02 -0.04 1.64 1.68 2jsxA5 LEU 56 HB3 -0.01 0.16 0.16 -0.04 1.64 1.90 2jsxA5 LEU 56 HG -0.03 -0.04 -0.17 -0.04 1.64 1.35 2jsxA5 LEU 56 HD13 -0.02 0.06 -0.15 -0.04 0.93 0.78 2jsxA5 LEU 56 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 2jsxA5 ILE 57 H -0.03 0.64 -0.08 -0.55 8.25 8.24 2jsxA5 ILE 57 HA -0.07 0.00 0.31 -0.75 4.18 3.67 2jsxA5 ILE 57 HB -0.03 0.12 0.18 -0.04 1.89 2.11 2jsxA5 ILE 57 HG12 -0.03 0.39 0.05 -0.04 1.49 1.86 2jsxA5 ILE 57 HG13 -0.03 -0.05 -0.03 -0.04 1.21 1.06 2jsxA5 ILE 57 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2jsxA5 ILE 57 HD13 -0.07 -0.03 -0.02 -0.04 0.88 0.72 2jsxA5 GLN 58 H -0.03 0.64 -0.15 -0.55 8.47 8.37 2jsxA5 GLN 58 HA -0.06 0.01 0.35 -0.75 4.36 3.90 2jsxA5 GLN 58 HB2 -0.03 0.09 0.09 -0.04 2.15 2.26 2jsxA5 GLN 58 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.96 2jsxA5 GLN 58 HG2 -0.03 -0.03 0.00 -0.04 2.40 2.30 2jsxA5 GLN 58 HG3 -0.02 0.17 0.05 -0.04 2.39 2.54 2jsxA5 GLN 58 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2jsxA5 GLN 58 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.60 2jsxA5 THR 59 H -0.05 0.40 -0.41 -0.55 8.28 7.67 2jsxA5 THR 59 HA -0.14 0.07 0.54 -0.75 4.39 4.10 2jsxA5 THR 59 HB -0.04 0.07 0.06 -0.04 4.32 4.37 2jsxA5 THR 59 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 2jsxA5 ILE 60 H -0.08 0.54 -0.13 -0.55 8.25 8.03 2jsxA5 ILE 60 HA -0.09 0.02 0.39 -0.75 4.18 3.73 2jsxA5 ILE 60 HB -0.08 0.13 0.13 -0.04 1.89 2.02 2jsxA5 ILE 60 HG12 -0.06 -0.05 -0.07 -0.04 1.49 1.27 2jsxA5 ILE 60 HG13 -0.06 0.32 -0.04 -0.04 1.21 1.39 2jsxA5 ILE 60 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.66 2jsxA5 ILE 60 HD13 -0.09 -0.03 -0.12 -0.04 0.88 0.60 2jsxA5 GLU 61 H -0.10 0.73 -0.08 -0.55 8.60 8.60 2jsxA5 GLU 61 HA -0.08 -0.00 0.34 -0.75 4.29 3.79 2jsxA5 GLU 61 HB2 -0.07 0.01 0.05 -0.04 2.09 2.04 2jsxA5 GLU 61 HB3 -0.10 0.19 0.14 -0.04 1.99 2.19 2jsxA5 GLU 61 HG2 -0.05 -0.04 -0.04 -0.04 2.34 2.17 2jsxA5 GLU 61 HG3 -0.07 0.02 -0.19 -0.04 2.34 2.06 2jsxA5 SER 62 H -0.23 0.47 -0.36 -0.55 8.46 7.80 2jsxA5 SER 62 HA -0.29 -0.00 0.29 -0.75 4.49 3.73 2jsxA5 SER 62 HB2 -0.67 0.32 0.18 -0.04 3.95 3.73 2jsxA5 SER 62 HB3 -1.73 -0.04 -0.00 -0.04 3.93 2.12 2jsxA5 VAL 63 H -0.33 0.41 -0.32 -0.55 8.24 7.45 2jsxA5 VAL 63 HA -0.04 0.03 0.36 -0.75 4.13 3.72 2jsxA5 VAL 63 HB -0.10 0.25 0.17 -0.04 2.12 2.40 2jsxA5 VAL 63 HG13 0.00 -0.04 -0.13 -0.04 0.97 0.77 2jsxA5 VAL 63 HG23 -0.05 0.05 -0.01 -0.04 0.95 0.90 2jsxA5 ARG 64 H -0.11 0.49 -0.30 -0.55 8.46 7.99 2jsxA5 ARG 64 HA -0.02 -0.00 0.40 -0.75 4.34 3.96 2jsxA5 ARG 64 HB2 -0.06 0.14 0.07 -0.04 1.90 2.02 2jsxA5 ARG 64 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.75 2jsxA5 ARG 64 HG2 -0.04 -0.10 -0.02 -0.04 1.67 1.47 2jsxA5 ARG 64 HG3 -0.06 0.32 -0.02 -0.04 1.67 1.87 2jsxA5 ARG 64 HD2 -0.05 -0.05 -0.09 -0.04 3.22 2.99 2jsxA5 ARG 64 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.06 2jsxA5 ASN 65 H -0.07 0.31 -0.75 -0.55 8.53 7.48 2jsxA5 ASN 65 HA -0.01 0.06 0.60 -0.75 4.76 4.66 2jsxA5 ASN 65 HB2 -0.05 0.26 0.12 -0.04 2.88 3.17 2jsxA5 ASN 65 HB3 0.02 -0.11 0.08 -0.04 2.79 2.74 2jsxA5 ASN 65 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.84 2jsxA5 ASN 65 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 2jsxA5 VAL 66 H 0.03 0.35 -0.42 -0.55 8.24 7.66 2jsxA5 VAL 66 HA 0.08 0.02 0.69 -0.75 4.13 4.17 2jsxA5 VAL 66 HB 0.08 0.04 0.06 -0.04 2.12 2.25 2jsxA5 VAL 66 HG13 0.06 -0.03 -0.23 -0.04 0.97 0.72 2jsxA5 VAL 66 HG23 0.25 0.03 -0.04 -0.04 0.95 1.15 2jsxA5 GLU 67 H 0.04 0.20 0.18 -0.55 8.60 8.47 2jsxA5 GLU 67 HA 0.02 0.08 0.66 -0.75 4.29 4.30 2jsxA5 GLU 67 HB2 0.02 -0.02 0.21 -0.04 2.09 2.26 2jsxA5 GLU 67 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2jsxA5 GLU 67 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 2jsxA5 GLU 67 HG3 0.02 0.21 0.03 -0.04 2.34 2.56 2jsxA5 GLY 68 H 0.01 0.27 0.30 -0.55 8.43 8.47 2jsxA5 GLY 68 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 2jsxA5 GLY 68 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 2jsxA5 VAL 69 H 0.02 0.26 0.18 -0.55 8.24 8.15 2jsxA5 VAL 69 HA 0.01 0.04 0.83 -0.75 4.13 4.25 2jsxA5 VAL 69 HB 0.01 0.16 0.06 -0.04 2.12 2.31 2jsxA5 VAL 69 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 2jsxA5 VAL 69 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 2jsxA5 LEU 70 H 0.01 0.81 0.50 -0.55 8.37 9.13 2jsxA5 LEU 70 HA 0.00 0.12 0.80 -0.75 4.35 4.51 2jsxA5 LEU 70 HB2 0.00 0.05 0.07 -0.04 1.64 1.73 2jsxA5 LEU 70 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2jsxA5 LEU 70 HG 0.01 -0.08 -0.18 -0.04 1.64 1.34 2jsxA5 LEU 70 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.72 2jsxA5 LEU 70 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 2jsxA5 ALA 71 H 0.00 0.47 0.33 -0.55 8.40 8.66 2jsxA5 ALA 71 HA -0.00 0.13 0.68 -0.75 4.34 4.40 2jsxA5 ALA 71 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 2jsxA5 VAL 72 H -0.01 0.24 0.09 -0.55 8.24 8.01 2jsxA5 VAL 72 HA -0.00 0.21 1.01 -0.75 4.13 4.60 2jsxA5 VAL 72 HB -0.02 -0.00 0.12 -0.04 2.12 2.18 2jsxA5 VAL 72 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.68 2jsxA5 VAL 72 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.72 2jsxA5 SER 73 H 0.00 0.78 0.18 -0.55 8.46 8.88 2jsxA5 SER 73 HA -0.00 0.15 0.86 -0.75 4.49 4.74 2jsxA5 SER 73 HB2 0.01 -0.04 0.20 -0.04 3.95 4.07 2jsxA5 SER 73 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 2jsxA5 LEU 74 H -0.01 0.20 0.15 -0.55 8.37 8.17 2jsxA5 LEU 74 HA 0.00 0.11 0.71 -0.75 4.35 4.42 2jsxA5 LEU 74 HB2 -0.05 0.02 0.11 -0.04 1.64 1.68 2jsxA5 LEU 74 HB3 -0.01 0.01 0.02 -0.04 1.64 1.63 2jsxA5 LEU 74 HG -0.09 0.01 -0.06 -0.04 1.64 1.45 2jsxA5 LEU 74 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.44 2jsxA5 LEU 74 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 2jsxA5 VAL 75 H 0.05 0.65 0.43 -0.55 8.24 8.82 2jsxA5 VAL 75 HA 0.06 0.11 0.64 -0.75 4.13 4.19 2jsxA5 VAL 75 HB 0.08 -0.00 0.20 -0.04 2.12 2.35 2jsxA5 VAL 75 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 2jsxA5 VAL 75 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 2jsxA5 TYR 76 H 0.15 0.27 0.35 -0.55 8.29 8.51 2jsxA5 TYR 76 HA 0.01 0.20 0.91 -0.75 4.56 4.93 2jsxA5 TYR 76 HB2 -0.01 0.05 -0.10 -0.04 3.06 2.96 2jsxA5 TYR 76 HB3 -0.00 -0.11 0.10 -0.04 2.98 2.92 2jsxA5 TYR 76 HD2 -0.03 -0.03 -0.05 -0.04 7.15 7.00 2jsxA5 TYR 76 HE2 -0.04 -0.03 0.01 -0.04 6.85 6.75 2jsxA5 HIS 77 H -0.80 0.34 0.25 -0.55 8.41 7.66 2jsxA5 HIS 77 HA -0.34 0.26 0.45 -0.75 4.63 4.25 2jsxA5 HIS 77 HB2 -0.14 -0.07 0.17 -0.04 3.26 3.18 2jsxA5 HIS 77 HB3 -0.12 0.10 0.02 -0.04 3.20 3.15 2jsxA5 HIS 77 HD2 -0.09 -0.00 -0.38 -0.04 6.97 6.45 2jsxA5 HIS 77 HE1 -0.06 -0.03 -0.14 -0.04 7.75 7.47 2jsxA5 GLN 78 H -0.03 0.21 0.17 -0.55 8.47 8.27 2jsxA5 GLN 78 HA -0.30 0.25 1.06 -0.75 4.36 4.61 2jsxA5 GLN 78 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.17 2jsxA5 GLN 78 HB3 -0.06 -0.00 0.08 -0.04 2.02 2.00 2jsxA5 GLN 78 HG2 -0.15 0.04 -0.22 -0.04 2.40 2.03 2jsxA5 GLN 78 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 2jsxA5 GLN 78 HE21 0.10 -0.00 0.03 -0.04 6.97 7.05 2jsxA5 GLN 78 HE22 0.12 0.01 0.02 -0.04 7.69 7.81 2jsxA5 GLN 79 H -0.13 0.25 0.10 -0.55 8.47 8.14 2jsxA5 GLN 79 HA 0.03 0.16 0.64 -0.75 4.36 4.44 2jsxA5 GLN 79 HB2 -0.06 0.04 0.18 -0.04 2.15 2.28 2jsxA5 GLN 79 HB3 -0.02 0.00 0.20 -0.04 2.02 2.17 2jsxA5 GLN 79 HG2 -0.07 0.04 -0.06 -0.04 2.40 2.26 2jsxA5 GLN 79 HG3 -0.24 -0.00 -0.04 -0.04 2.39 2.07 2jsxA5 GLN 79 HE21 -0.05 0.02 0.01 -0.04 6.97 6.90 2jsxA5 GLN 79 HE22 -0.15 0.02 -0.00 -0.04 7.69 7.52 2jsxA5 GLU 80 H 0.01 0.33 -0.62 -0.55 8.60 7.77 2jsxA5 GLU 80 HA -0.00 0.17 0.27 -0.75 4.29 3.97 2jsxA5 GLU 80 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.02 2jsxA5 GLU 80 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 2jsxA5 GLU 80 HG2 -0.01 -0.13 -0.11 -0.04 2.34 2.05 2jsxA5 GLU 80 HG3 0.01 0.09 -0.02 -0.04 2.34 2.39 2jsxA5 GLU 81 H 0.02 0.01 -0.45 -0.55 8.60 7.63 2jsxA5 GLU 81 HA 0.00 0.05 0.63 -0.75 4.29 4.21 2jsxA5 GLU 81 HB2 0.00 -0.08 0.03 -0.04 2.09 2.01 2jsxA5 GLU 81 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2jsxA5 GLU 81 HG2 0.00 0.29 -0.20 -0.04 2.34 2.39 2jsxA5 GLU 81 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 2jsxA5 GLN 82 H 0.01 -0.04 -0.14 -0.55 8.47 7.76 2jsxA5 GLN 82 HA 0.00 0.03 0.32 -0.75 4.36 3.95 2jsxA5 GLN 82 HB2 0.00 0.01 -0.21 -0.04 2.15 1.91 2jsxA5 GLN 82 HB3 0.00 0.22 0.07 -0.04 2.02 2.27 2jsxA5 GLN 82 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 2jsxA5 GLN 82 HG3 -0.00 -0.04 0.08 -0.04 2.39 2.39 2jsxA5 GLN 82 HE21 -0.00 0.00 0.02 -0.04 6.97 6.96 2jsxA5 GLN 82 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.68 2jsxA5 GLY 83 H 0.00 0.09 0.15 -0.55 8.43 8.12 2jsxA5 GLY 83 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 2jsxA5 GLY 83 HA3 -0.00 0.26 0.80 -0.51 4.01 4.56 2jsxA5 GLU 84 H -0.00 0.20 0.20 -0.55 8.60 8.45 2jsxA5 GLU 84 HA 0.00 0.21 0.89 -0.75 4.29 4.63 2jsxA5 GLU 84 HB2 -0.00 -0.00 0.01 -0.04 2.09 2.06 2jsxA5 GLU 84 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 2jsxA5 GLU 84 HG2 -0.00 0.07 -0.11 -0.04 2.34 2.26 2jsxA5 GLU 84 HG3 -0.00 -0.11 -0.24 -0.04 2.34 1.95 2jsxA5 GLU 85 H 0.00 0.17 0.05 -0.55 8.60 8.27 2jsxA5 GLU 85 HA -0.00 0.20 0.90 -0.75 4.29 4.63 2jsxA5 GLU 85 HB2 0.00 -0.02 0.18 -0.04 2.09 2.21 2jsxA5 GLU 85 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 2jsxA5 GLU 85 HG2 -0.00 0.06 -0.13 -0.04 2.34 2.23 2jsxA5 GLU 85 HG3 0.00 -0.03 -0.07 -0.04 2.34 2.20 2jsxA5 THR 86 H -0.00 0.31 0.04 -0.55 8.28 8.08 2jsxA5 THR 86 HA -0.00 0.11 0.59 -0.75 4.39 4.33 2jsxA5 THR 86 HB -0.00 0.07 0.05 -0.04 4.32 4.40 2jsxA5 THR 86 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 2jsxA5 PRO 87 HA 0.00 0.18 0.64 -0.51 4.44 4.75 2jsxA5 PRO 87 HB2 0.00 -0.06 0.06 -0.04 2.28 2.24 2jsxA5 PRO 87 HB3 0.00 0.07 -0.01 -0.04 2.02 2.04 2jsxA5 PRO 87 HG2 -0.00 -0.05 -0.13 -0.04 2.03 1.81 2jsxA5 PRO 87 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 2jsxA5 PRO 87 HD2 -0.00 0.02 0.16 -0.04 3.68 3.81 2jsxA5 PRO 87 HD3 -0.00 0.42 0.38 -0.04 3.65 4.40 2jsxA5 ARG 88 H -0.01 0.19 0.03 -0.55 8.46 8.12 2jsxA5 ARG 88 HA -0.10 0.19 0.95 -0.75 4.34 4.62 2jsxA5 ARG 88 HB2 -0.05 0.01 0.17 -0.04 1.90 2.00 2jsxA5 ARG 88 HB3 -0.66 -0.01 0.01 -0.04 1.80 1.11 2jsxA5 ARG 88 HG2 -0.08 0.04 -0.02 -0.04 1.67 1.57 2jsxA5 ARG 88 HG3 -0.01 -0.01 -0.24 -0.04 1.67 1.36 2jsxA5 ARG 88 HD2 0.33 0.01 0.00 -0.04 3.22 3.52 2jsxA5 ARG 88 HD3 0.10 0.03 -0.01 -0.04 3.22 3.29 2jsxA5 SER 89 H -0.04 0.27 -0.08 -0.55 8.46 8.07 2jsxA5 SER 89 HA 0.00 0.20 0.76 -0.75 4.49 4.70 2jsxA5 SER 89 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 2jsxA5 SER 89 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 2jsxA5 HIS 90 H -0.06 0.10 -0.21 -0.55 8.41 7.70 2jsxA5 HIS 90 HA -0.01 0.13 0.49 -0.75 4.63 4.49 2jsxA5 HIS 90 HB2 -0.02 0.11 -0.18 -0.04 3.26 3.13 2jsxA5 HIS 90 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.14 2jsxA5 HIS 90 HD2 -0.01 0.05 0.00 -0.04 6.97 6.97 2jsxA5 HIS 90 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.66 2jsxA5 HIS 91 H -0.08 0.22 -0.08 -0.55 8.41 7.93 2jsxA5 HIS 91 HA 0.01 0.11 0.76 -0.75 4.63 4.77 2jsxA5 HIS 91 HB2 0.09 -0.04 0.12 -0.04 3.26 3.40 2jsxA5 HIS 91 HB3 0.07 0.27 -0.02 -0.04 3.20 3.48 2jsxA5 HIS 91 HD2 0.07 0.09 0.02 -0.04 6.97 7.10 2jsxA5 HIS 91 HE1 0.04 0.04 -0.01 -0.04 7.75 7.78 2jsxA5 HIS 92 H 0.07 0.38 0.01 -0.55 8.41 8.32 2jsxA5 HIS 92 HA -0.24 0.14 0.61 -0.75 4.63 4.39 2jsxA5 HIS 92 HB2 0.12 0.01 -0.02 -0.04 3.26 3.34 2jsxA5 HIS 92 HB3 0.11 0.01 0.06 -0.04 3.20 3.34 2jsxA5 HIS 92 HD2 0.02 0.01 0.02 -0.04 6.97 6.97 2jsxA5 HIS 92 HE1 -0.13 -0.00 -0.03 -0.04 7.75 7.54 2jsxA5 HIS 93 H 0.21 0.10 -0.06 -0.55 8.41 8.11 2jsxA5 HIS 93 HA -0.08 0.12 0.82 -0.75 4.63 4.73 2jsxA5 HIS 93 HB2 0.07 0.01 0.17 -0.04 3.26 3.48 2jsxA5 HIS 93 HB3 0.04 0.03 0.03 -0.04 3.20 3.25 2jsxA5 HIS 93 HD2 0.19 -0.04 0.01 -0.04 6.97 7.08 2jsxA5 HIS 93 HE1 0.11 0.01 -0.03 -0.04 7.75 7.79 2jsxA5 HIS 94 H 0.01 0.17 0.01 -0.55 8.41 8.06 2jsxA5 HIS 94 HA 0.01 -0.09 0.35 -0.75 4.63 4.14 2jsxA5 HIS 94 HB2 0.03 -0.05 -0.10 -0.04 3.26 3.11 2jsxA5 HIS 94 HB3 0.05 0.21 0.25 -0.04 3.20 3.67 2jsxA5 HIS 94 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.89 2jsxA5 HIS 94 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.62 2jsxA5 HIS 95 H -0.21 0.05 -0.01 -0.55 8.41 7.70 2jsxA5 HIS 95 HA -0.22 0.25 0.61 -0.75 4.63 4.52 2jsxA5 HIS 95 HB2 -0.10 0.22 -0.25 -0.04 3.26 3.10 2jsxA5 HIS 95 HB3 -0.13 -0.03 -0.00 -0.04 3.20 3.00 2jsxA5 HIS 95 HD2 -0.07 0.01 0.04 -0.04 6.97 6.90 2jsxA5 HIS 95 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66