============================================================================= 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 80.345 17.633 -1.162 -99.200 -91.000 TRP 5 1.040 78.180 13.613 -2.403 -99.200 -91.000 TRP6 5 1.020 76.693 14.003 -0.624 -99.200 -91.000 PHE 29 1.000 68.801 1.883 8.308 -99.200 -91.000 TYR 76 0.840 77.946 2.714 -8.964 -99.200 -91.000 HIS 77 0.900 74.918 -4.430 -10.896 -99.200 -91.000 HIS 90 0.900 99.823 -1.508 -4.986 -99.200 -91.000 HIS 91 0.900 102.475 5.059 -8.827 -99.200 -91.000 HIS 92 0.900 100.302 2.399 -1.563 -99.200 -91.000 HIS 93 0.900 106.650 8.887 -3.070 -99.200 -91.000 HIS 94 0.900 106.934 4.039 4.200 -99.200 -91.000 HIS 95 0.900 113.861 9.905 0.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA1 MET 1 HA -0.03 -0.05 0.15 -0.75 4.52 3.84 2jsxA1 MET 1 HB2 -0.02 0.02 -0.05 -0.04 2.15 2.06 2jsxA1 MET 1 HB3 -0.02 -0.00 0.00 -0.04 2.03 1.97 2jsxA1 MET 1 HG2 -0.04 -0.02 -0.07 -0.04 2.63 2.47 2jsxA1 MET 1 HG3 -0.06 -0.05 -0.50 -0.04 2.56 1.91 2jsxA1 MET 1 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.95 2jsxA1 HIS 2 H 0.02 0.11 0.04 -0.55 8.41 8.03 2jsxA1 HIS 2 HA -0.26 0.12 0.89 -0.75 4.63 4.63 2jsxA1 HIS 2 HB2 -0.20 -0.01 0.09 -0.04 3.26 3.11 2jsxA1 HIS 2 HB3 -0.15 -0.03 0.18 -0.04 3.20 3.16 2jsxA1 HIS 2 HD2 -0.16 -0.06 -0.15 -0.04 6.97 6.55 2jsxA1 HIS 2 HE1 -1.04 -0.03 -0.02 -0.04 7.75 6.62 2jsxA1 THR 3 H -0.39 0.17 0.11 -0.55 8.28 7.62 2jsxA1 THR 3 HA -0.10 0.12 0.63 -0.75 4.39 4.29 2jsxA1 THR 3 HB -0.06 0.05 -0.06 -0.04 4.32 4.21 2jsxA1 THR 3 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.05 2jsxA1 ASN 4 H -0.03 0.11 0.08 -0.55 8.53 8.15 2jsxA1 ASN 4 HA 0.08 0.10 0.69 -0.75 4.76 4.88 2jsxA1 ASN 4 HB2 0.05 -0.00 0.13 -0.04 2.88 3.00 2jsxA1 ASN 4 HB3 0.04 -0.05 0.24 -0.04 2.79 2.98 2jsxA1 ASN 4 HD21 0.10 -0.02 0.03 -0.04 7.03 7.10 2jsxA1 ASN 4 HD22 0.08 -0.01 0.01 -0.04 7.74 7.78 2jsxA1 TRP 5 H 0.32 0.28 0.24 -0.55 7.97 8.26 2jsxA1 TRP 5 HA -0.07 0.28 0.70 -0.75 4.62 4.78 2jsxA1 TRP 5 HB2 -0.07 0.18 -0.20 -0.04 3.23 3.10 2jsxA1 TRP 5 HB3 -0.14 -0.08 -0.03 -0.04 3.23 2.94 2jsxA1 TRP 5 HD1 -0.04 -0.09 0.12 -0.04 7.22 7.16 2jsxA1 TRP 5 HE1 0.17 -0.02 -0.04 -0.04 10.20 10.26 2jsxA1 TRP 5 HE3 -0.04 -0.11 -0.40 -0.04 7.59 7.00 2jsxA1 TRP 5 HZ2 0.14 -0.01 -0.06 -0.04 7.44 7.47 2jsxA1 TRP 5 HZ3 0.02 0.04 -0.12 -0.04 7.13 7.03 2jsxA1 TRP 5 HH2 0.07 0.01 -0.06 -0.04 7.19 7.16 2jsxA1 GLN 6 H 0.05 0.39 0.18 -0.55 8.47 8.54 2jsxA1 GLN 6 HA -0.19 0.18 0.99 -0.75 4.36 4.58 2jsxA1 GLN 6 HB2 -0.27 0.10 0.01 -0.04 2.15 1.94 2jsxA1 GLN 6 HB3 -0.13 0.04 -0.06 -0.04 2.02 1.82 2jsxA1 GLN 6 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.31 2jsxA1 GLN 6 HG3 -0.05 -0.01 -0.02 -0.04 2.39 2.27 2jsxA1 GLN 6 HE21 0.06 -0.03 -0.03 -0.04 6.97 6.93 2jsxA1 GLN 6 HE22 0.20 -0.00 -0.02 -0.04 7.69 7.82 2jsxA1 VAL 7 H -0.28 0.15 0.18 -0.55 8.24 7.74 2jsxA1 VAL 7 HA -0.26 0.36 1.12 -0.75 4.13 4.59 2jsxA1 VAL 7 HB -0.23 0.02 -0.03 -0.04 2.12 1.84 2jsxA1 VAL 7 HG13 -0.51 0.00 -0.09 -0.04 0.97 0.32 2jsxA1 VAL 7 HG23 -0.18 -0.02 -0.07 -0.04 0.95 0.64 2jsxA1 CYS 8 H -0.11 0.73 0.34 -0.55 8.50 8.91 2jsxA1 CYS 8 HA -0.07 0.09 0.73 -0.75 4.58 4.57 2jsxA1 CYS 8 HB2 -0.00 0.01 0.07 -0.04 2.97 3.01 2jsxA1 CYS 8 HB3 0.06 -0.02 0.07 -0.04 2.97 3.04 2jsxA1 SER 9 H -0.01 0.13 0.15 -0.55 8.46 8.19 2jsxA1 SER 9 HA -0.02 0.26 0.93 -0.75 4.49 4.89 2jsxA1 SER 9 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 2jsxA1 SER 9 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 2jsxA1 LEU 10 H -0.02 0.47 0.36 -0.55 8.37 8.64 2jsxA1 LEU 10 HA 0.01 0.17 0.99 -0.75 4.35 4.76 2jsxA1 LEU 10 HB2 -0.03 -0.04 0.25 -0.04 1.64 1.79 2jsxA1 LEU 10 HB3 -0.02 -0.00 -0.10 -0.04 1.64 1.48 2jsxA1 LEU 10 HG -0.01 0.08 -0.26 -0.04 1.64 1.42 2jsxA1 LEU 10 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2jsxA1 LEU 10 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2jsxA1 VAL 11 H -0.00 0.81 0.23 -0.55 8.24 8.73 2jsxA1 VAL 11 HA -0.01 0.19 1.06 -0.75 4.13 4.61 2jsxA1 VAL 11 HB -0.01 0.00 0.23 -0.04 2.12 2.31 2jsxA1 VAL 11 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2jsxA1 VAL 11 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 2jsxA1 VAL 12 H -0.02 0.84 0.26 -0.55 8.24 8.78 2jsxA1 VAL 12 HA -0.02 0.16 0.99 -0.75 4.13 4.50 2jsxA1 VAL 12 HB -0.04 -0.03 0.20 -0.04 2.12 2.22 2jsxA1 VAL 12 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.64 2jsxA1 VAL 12 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.73 2jsxA1 GLN 13 H -0.02 0.80 0.42 -0.55 8.47 9.12 2jsxA1 GLN 13 HA -0.02 0.26 0.95 -0.75 4.36 4.80 2jsxA1 GLN 13 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.16 2jsxA1 GLN 13 HB3 -0.01 -0.12 0.31 -0.04 2.02 2.15 2jsxA1 GLN 13 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 2jsxA1 GLN 13 HG3 -0.01 -0.02 -0.12 -0.04 2.39 2.20 2jsxA1 GLN 13 HE21 -0.01 -0.11 0.05 -0.04 6.97 6.86 2jsxA1 GLN 13 HE22 -0.01 0.46 0.15 -0.04 7.69 8.25 2jsxA1 ALA 14 H -0.02 0.82 0.33 -0.55 8.40 8.99 2jsxA1 ALA 14 HA -0.02 0.07 1.06 -0.75 4.34 4.71 2jsxA1 ALA 14 HB3 -0.02 0.00 -0.20 -0.04 1.41 1.15 2jsxA1 LYS 15 H -0.01 0.67 0.26 -0.55 8.42 8.78 2jsxA1 LYS 15 HA -0.01 0.06 0.62 -0.75 4.32 4.24 2jsxA1 LYS 15 HB2 -0.01 0.03 0.22 -0.04 1.87 2.07 2jsxA1 LYS 15 HB3 -0.01 -0.17 0.06 -0.04 1.79 1.63 2jsxA1 LYS 15 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 2jsxA1 LYS 15 HG3 -0.00 0.04 0.08 -0.04 1.46 1.53 2jsxA1 LYS 15 HD2 -0.01 0.24 0.10 -0.04 1.69 1.98 2jsxA1 LYS 15 HD3 -0.00 -0.06 0.08 -0.04 1.68 1.65 2jsxA1 LYS 15 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2jsxA1 LYS 15 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 2jsxA1 SER 16 H -0.01 0.25 0.28 -0.55 8.46 8.44 2jsxA1 SER 16 HA -0.01 0.07 0.33 -0.75 4.49 4.13 2jsxA1 SER 16 HB2 -0.01 -0.10 0.05 -0.04 3.95 3.85 2jsxA1 SER 16 HB3 -0.01 0.29 0.04 -0.04 3.93 4.21 2jsxA1 GLU 17 H -0.01 0.05 -0.32 -0.55 8.60 7.78 2jsxA1 GLU 17 HA -0.00 0.14 0.51 -0.75 4.29 4.19 2jsxA1 GLU 17 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 2jsxA1 GLU 17 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 2jsxA1 GLU 17 HG2 -0.00 -0.12 0.01 -0.04 2.34 2.19 2jsxA1 GLU 17 HG3 -0.00 0.05 -0.12 -0.04 2.34 2.23 2jsxA1 ARG 18 H -0.01 0.42 -0.31 -0.55 8.46 8.01 2jsxA1 ARG 18 HA -0.00 0.14 0.45 -0.75 4.34 4.17 2jsxA1 ARG 18 HB2 -0.00 -0.02 0.01 -0.04 1.90 1.84 2jsxA1 ARG 18 HB3 -0.01 0.10 0.10 -0.04 1.80 1.96 2jsxA1 ARG 18 HG2 -0.00 -0.09 0.15 -0.04 1.67 1.69 2jsxA1 ARG 18 HG3 -0.00 0.00 0.08 -0.04 1.67 1.71 2jsxA1 ARG 18 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2jsxA1 ARG 18 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 2jsxA1 ILE 19 H -0.01 0.26 -0.59 -0.55 8.25 7.36 2jsxA1 ILE 19 HA -0.02 0.06 0.15 -0.75 4.18 3.61 2jsxA1 ILE 19 HB -0.01 0.08 0.02 -0.04 1.89 1.95 2jsxA1 ILE 19 HG12 -0.01 0.07 0.01 -0.04 1.49 1.52 2jsxA1 ILE 19 HG13 -0.01 0.00 0.03 -0.04 1.21 1.19 2jsxA1 ILE 19 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.61 2jsxA1 ILE 19 HD13 -0.02 -0.01 -0.32 -0.04 0.88 0.50 2jsxA1 SER 20 H -0.01 0.18 -0.30 -0.55 8.46 7.79 2jsxA1 SER 20 HA -0.01 0.08 0.26 -0.75 4.49 4.07 2jsxA1 SER 20 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2jsxA1 SER 20 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 2jsxA1 ASP 21 H -0.00 0.14 -0.22 -0.55 8.40 7.77 2jsxA1 ASP 21 HA 0.00 0.06 0.37 -0.75 4.63 4.32 2jsxA1 ASP 21 HB2 -0.00 0.11 0.16 -0.04 2.71 2.93 2jsxA1 ASP 21 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 2jsxA1 ILE 22 H -0.01 0.48 -0.12 -0.55 8.25 8.05 2jsxA1 ILE 22 HA -0.02 0.06 0.24 -0.75 4.18 3.70 2jsxA1 ILE 22 HB -0.03 0.03 -0.01 -0.04 1.89 1.84 2jsxA1 ILE 22 HG12 -0.02 0.07 -0.03 -0.04 1.49 1.47 2jsxA1 ILE 22 HG13 -0.01 0.19 0.06 -0.04 1.21 1.41 2jsxA1 ILE 22 HG23 -0.06 -0.01 -0.23 -0.04 0.93 0.60 2jsxA1 ILE 22 HD13 -0.02 -0.03 -0.22 -0.04 0.88 0.57 2jsxA1 SER 23 H -0.02 0.65 -0.13 -0.55 8.46 8.41 2jsxA1 SER 23 HA -0.05 -0.01 0.27 -0.75 4.49 3.94 2jsxA1 SER 23 HB2 -0.02 -0.02 -0.04 -0.04 3.95 3.82 2jsxA1 SER 23 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.85 2jsxA1 THR 24 H -0.01 0.44 -0.22 -0.55 8.28 7.94 2jsxA1 THR 24 HA 0.01 0.00 0.33 -0.75 4.39 3.97 2jsxA1 THR 24 HB 0.01 0.10 0.16 -0.04 4.32 4.55 2jsxA1 THR 24 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 2jsxA1 GLN 25 H 0.01 0.55 -0.11 -0.55 8.47 8.37 2jsxA1 GLN 25 HA 0.09 0.01 0.34 -0.75 4.36 4.05 2jsxA1 GLN 25 HB2 0.04 0.09 0.12 -0.04 2.15 2.35 2jsxA1 GLN 25 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2jsxA1 GLN 25 HG2 0.31 0.00 -0.10 -0.04 2.40 2.57 2jsxA1 GLN 25 HG3 0.12 -0.04 0.03 -0.04 2.39 2.45 2jsxA1 GLN 25 HE21 0.11 -0.04 -0.02 -0.04 6.97 6.98 2jsxA1 GLN 25 HE22 0.24 0.02 -0.06 -0.04 7.69 7.85 2jsxA1 LEU 26 H -0.10 0.68 -0.08 -0.55 8.37 8.33 2jsxA1 LEU 26 HA -0.84 0.03 0.31 -0.75 4.35 3.10 2jsxA1 LEU 26 HB2 -0.16 0.03 0.01 -0.04 1.64 1.48 2jsxA1 LEU 26 HB3 -0.31 -0.08 -0.06 -0.04 1.64 1.14 2jsxA1 LEU 26 HG -0.19 0.24 -0.02 -0.04 1.64 1.63 2jsxA1 LEU 26 HD13 -0.15 -0.04 -0.15 -0.04 0.93 0.55 2jsxA1 LEU 26 HD23 -0.60 -0.00 -0.05 -0.04 0.89 0.19 2jsxA1 ASN 27 H -0.03 0.60 -0.23 -0.55 8.53 8.33 2jsxA1 ASN 27 HA 0.01 0.09 0.39 -0.75 4.76 4.50 2jsxA1 ASN 27 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 2jsxA1 ASN 27 HB3 0.02 0.08 0.06 -0.04 2.79 2.91 2jsxA1 ASN 27 HD21 -0.00 0.04 0.06 -0.04 7.03 7.08 2jsxA1 ASN 27 HD22 0.00 0.00 0.11 -0.04 7.74 7.81 2jsxA1 ALA 28 H 0.13 0.28 -0.72 -0.55 8.40 7.55 2jsxA1 ALA 28 HA 0.09 0.08 0.76 -0.75 4.34 4.52 2jsxA1 ALA 28 HB3 0.11 0.02 0.13 -0.04 1.41 1.63 2jsxA1 PHE 29 H 0.31 0.34 -0.40 -0.55 8.34 8.04 2jsxA1 PHE 29 HA 0.01 0.11 0.71 -0.75 4.62 4.69 2jsxA1 PHE 29 HB2 0.01 0.33 0.15 -0.04 3.15 3.59 2jsxA1 PHE 29 HB3 0.01 -0.05 -0.04 -0.04 3.06 2.94 2jsxA1 PHE 29 HD2 0.01 0.05 -0.11 -0.04 7.28 7.19 2jsxA1 PHE 29 HE2 0.01 -0.08 -0.40 -0.04 7.38 6.87 2jsxA1 PHE 29 HZ 0.01 0.01 -0.17 -0.04 7.32 7.12 2jsxA1 PRO 30 HA 0.07 0.08 0.47 -0.51 4.44 4.54 2jsxA1 PRO 30 HB2 0.05 -0.01 0.09 -0.04 2.28 2.36 2jsxA1 PRO 30 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 2jsxA1 PRO 30 HG2 0.02 -0.01 0.14 -0.04 2.03 2.14 2jsxA1 PRO 30 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 2jsxA1 PRO 30 HD2 0.04 0.08 0.17 -0.04 3.68 3.93 2jsxA1 PRO 30 HD3 -0.13 0.19 0.25 -0.04 3.65 3.92 2jsxA1 GLY 31 H 0.08 0.24 0.25 -0.55 8.43 8.46 2jsxA1 GLY 31 HA2 0.07 -0.01 0.39 -0.51 4.01 3.94 2jsxA1 GLY 31 HA3 0.07 0.21 0.66 -0.51 4.01 4.44 2jsxA1 CYS 32 H 0.09 0.35 -0.43 -0.55 8.50 7.97 2jsxA1 CYS 32 HA 0.01 0.20 0.88 -0.75 4.58 4.92 2jsxA1 CYS 32 HB2 0.11 0.16 0.05 -0.04 2.97 3.25 2jsxA1 CYS 32 HB3 -0.02 -0.06 -0.13 -0.04 2.97 2.72 2jsxA1 GLU 33 H -0.02 0.69 0.31 -0.55 8.60 9.03 2jsxA1 GLU 33 HA 0.00 0.21 0.88 -0.75 4.29 4.63 2jsxA1 GLU 33 HB2 -0.00 0.04 -0.07 -0.04 2.09 2.02 2jsxA1 GLU 33 HB3 -0.02 -0.03 0.10 -0.04 1.99 1.99 2jsxA1 GLU 33 HG2 -0.01 -0.04 -0.08 -0.04 2.34 2.17 2jsxA1 GLU 33 HG3 -0.01 -0.01 -0.42 -0.04 2.34 1.86 2jsxA1 VAL 34 H -0.01 0.23 0.09 -0.55 8.24 8.00 2jsxA1 VAL 34 HA -0.03 0.14 0.88 -0.75 4.13 4.37 2jsxA1 VAL 34 HB -0.02 0.01 0.12 -0.04 2.12 2.18 2jsxA1 VAL 34 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.65 2jsxA1 VAL 34 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 2jsxA1 ALA 35 H -0.02 0.57 0.39 -0.55 8.40 8.79 2jsxA1 ALA 35 HA -0.02 0.12 0.58 -0.75 4.34 4.27 2jsxA1 ALA 35 HB3 -0.02 -0.03 0.05 -0.04 1.41 1.37 2jsxA1 VAL 36 H -0.02 0.29 0.27 -0.55 8.24 8.23 2jsxA1 VAL 36 HA -0.01 0.24 0.93 -0.75 4.13 4.53 2jsxA1 VAL 36 HB -0.01 -0.08 0.08 -0.04 2.12 2.07 2jsxA1 VAL 36 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 2jsxA1 VAL 36 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 2jsxA1 SER 37 H -0.01 0.24 0.08 -0.55 8.46 8.22 2jsxA1 SER 37 HA -0.02 0.23 0.98 -0.75 4.49 4.92 2jsxA1 SER 37 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.85 2jsxA1 SER 37 HB3 -0.02 0.07 -0.13 -0.04 3.93 3.82 2jsxA1 ASP 38 H -0.01 0.86 0.18 -0.55 8.40 8.87 2jsxA1 ASP 38 HA -0.01 0.18 1.05 -0.75 4.63 5.10 2jsxA1 ASP 38 HB2 -0.01 0.04 0.04 -0.04 2.71 2.75 2jsxA1 ASP 38 HB3 -0.01 -0.03 0.27 -0.04 2.70 2.88 2jsxA1 ALA 39 H -0.01 0.28 0.04 -0.55 8.40 8.16 2jsxA1 ALA 39 HA -0.01 0.06 0.41 -0.75 4.34 4.05 2jsxA1 ALA 39 HB3 -0.01 0.04 0.08 -0.04 1.41 1.49 2jsxA1 PRO 40 HA -0.00 0.09 0.35 -0.51 4.44 4.36 2jsxA1 PRO 40 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.26 2jsxA1 PRO 40 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2jsxA1 PRO 40 HG2 -0.01 -0.13 0.01 -0.04 2.03 1.86 2jsxA1 PRO 40 HG3 -0.00 0.09 0.06 -0.04 2.03 2.14 2jsxA1 PRO 40 HD2 -0.01 -0.09 0.10 -0.04 3.68 3.64 2jsxA1 PRO 40 HD3 -0.00 0.17 0.13 -0.04 3.65 3.90 2jsxA1 SER 41 H -0.01 0.07 -0.23 -0.55 8.46 7.75 2jsxA1 SER 41 HA -0.01 0.17 0.69 -0.75 4.49 4.58 2jsxA1 SER 41 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 2jsxA1 SER 41 HB3 -0.01 0.03 0.06 -0.04 3.93 3.98 2jsxA1 GLY 42 H -0.01 0.22 -0.13 -0.55 8.43 7.96 2jsxA1 GLY 42 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 2jsxA1 GLY 42 HA3 -0.01 0.24 0.82 -0.51 4.01 4.55 2jsxA1 GLN 43 H -0.01 0.30 0.16 -0.55 8.47 8.36 2jsxA1 GLN 43 HA -0.02 0.41 0.88 -0.75 4.36 4.87 2jsxA1 GLN 43 HB2 -0.01 -0.10 0.13 -0.04 2.15 2.12 2jsxA1 GLN 43 HB3 -0.01 0.00 -0.08 -0.04 2.02 1.88 2jsxA1 GLN 43 HG2 -0.01 0.06 -0.15 -0.04 2.40 2.26 2jsxA1 GLN 43 HG3 -0.01 -0.02 -0.29 -0.04 2.39 2.03 2jsxA1 GLN 43 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2jsxA1 GLN 43 HE22 -0.01 0.06 -0.06 -0.04 7.69 7.64 2jsxA1 LEU 44 H -0.02 0.78 0.34 -0.55 8.37 8.92 2jsxA1 LEU 44 HA -0.02 0.19 1.03 -0.75 4.35 4.79 2jsxA1 LEU 44 HB2 -0.04 0.00 0.10 -0.04 1.64 1.66 2jsxA1 LEU 44 HB3 -0.04 0.03 -0.06 -0.04 1.64 1.53 2jsxA1 LEU 44 HG -0.03 -0.02 -0.45 -0.04 1.64 1.10 2jsxA1 LEU 44 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 2jsxA1 LEU 44 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 2jsxA1 ILE 45 H -0.02 0.79 0.31 -0.55 8.25 8.78 2jsxA1 ILE 45 HA -0.02 0.48 1.20 -0.75 4.18 5.09 2jsxA1 ILE 45 HB -0.02 -0.23 0.32 -0.04 1.89 1.92 2jsxA1 ILE 45 HG12 -0.01 -0.03 -0.13 -0.04 1.49 1.27 2jsxA1 ILE 45 HG13 -0.01 -0.00 -0.02 -0.04 1.21 1.13 2jsxA1 ILE 45 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2jsxA1 ILE 45 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 2jsxA1 VAL 46 H -0.03 0.60 0.38 -0.55 8.24 8.64 2jsxA1 VAL 46 HA -0.04 0.26 1.17 -0.75 4.13 4.77 2jsxA1 VAL 46 HB -0.05 -0.04 0.06 -0.04 2.12 2.04 2jsxA1 VAL 46 HG13 -0.06 0.02 -0.32 -0.04 0.97 0.56 2jsxA1 VAL 46 HG23 -0.07 0.00 -0.30 -0.04 0.95 0.54 2jsxA1 VAL 47 H -0.03 0.82 0.39 -0.55 8.24 8.86 2jsxA1 VAL 47 HA -0.04 0.27 1.11 -0.75 4.13 4.71 2jsxA1 VAL 47 HB -0.05 0.02 0.15 -0.04 2.12 2.20 2jsxA1 VAL 47 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 2jsxA1 VAL 47 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.76 2jsxA1 VAL 48 H -0.05 0.73 0.36 -0.55 8.24 8.73 2jsxA1 VAL 48 HA -0.03 0.59 1.14 -0.75 4.13 5.07 2jsxA1 VAL 48 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 2jsxA1 VAL 48 HG13 0.03 -0.00 -0.23 -0.04 0.97 0.72 2jsxA1 VAL 48 HG23 0.00 0.00 -0.23 -0.04 0.95 0.68 2jsxA1 GLU 49 H -0.06 0.67 0.28 -0.55 8.60 8.95 2jsxA1 GLU 49 HA -0.25 0.26 1.06 -0.75 4.29 4.61 2jsxA1 GLU 49 HB2 -1.09 -0.01 -0.08 -0.04 2.09 0.86 2jsxA1 GLU 49 HB3 -0.46 -0.05 -0.07 -0.04 1.99 1.36 2jsxA1 GLU 49 HG2 -0.13 0.15 0.11 -0.04 2.34 2.42 2jsxA1 GLU 49 HG3 -0.08 -0.03 0.08 -0.04 2.34 2.26 2jsxA1 ALA 50 H -0.04 0.53 0.18 -0.55 8.40 8.52 2jsxA1 ALA 50 HA 0.23 0.17 0.82 -0.75 4.34 4.81 2jsxA1 ALA 50 HB3 0.08 0.00 -0.19 -0.04 1.41 1.26 2jsxA1 GLU 51 H 0.19 0.18 0.11 -0.55 8.60 8.52 2jsxA1 GLU 51 HA 0.14 0.08 0.29 -0.75 4.29 4.05 2jsxA1 GLU 51 HB2 0.04 -0.12 0.18 -0.04 2.09 2.15 2jsxA1 GLU 51 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 2jsxA1 GLU 51 HG2 -0.13 0.05 0.08 -0.04 2.34 2.30 2jsxA1 GLU 51 HG3 0.07 -0.02 0.11 -0.04 2.34 2.47 2jsxA1 ASP 52 H 0.07 0.05 0.01 -0.55 8.40 7.98 2jsxA1 ASP 52 HA 0.05 0.35 0.94 -0.75 4.63 5.22 2jsxA1 ASP 52 HB2 0.03 0.14 0.00 -0.04 2.71 2.84 2jsxA1 ASP 52 HB3 0.04 -0.12 0.10 -0.04 2.70 2.67 2jsxA1 SER 53 H 0.05 0.26 0.16 -0.55 8.46 8.39 2jsxA1 SER 53 HA 0.06 0.17 0.37 -0.75 4.49 4.34 2jsxA1 SER 53 HB2 0.06 -0.03 0.12 -0.04 3.95 4.06 2jsxA1 SER 53 HB3 0.08 0.06 0.07 -0.04 3.93 4.10 2jsxA1 GLU 54 H 0.04 0.07 -0.21 -0.55 8.60 7.96 2jsxA1 GLU 54 HA 0.04 0.14 0.41 -0.75 4.29 4.13 2jsxA1 GLU 54 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 2jsxA1 GLU 54 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 2jsxA1 GLU 54 HG2 0.03 0.01 -0.19 -0.04 2.34 2.15 2jsxA1 GLU 54 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 2jsxA1 THR 55 H 0.04 0.04 -0.27 -0.55 8.28 7.54 2jsxA1 THR 55 HA 0.04 0.10 0.35 -0.75 4.39 4.12 2jsxA1 THR 55 HB 0.06 0.06 0.01 -0.04 4.32 4.41 2jsxA1 THR 55 HG23 0.04 0.03 0.04 -0.04 1.22 1.30 2jsxA1 LEU 56 H 0.05 0.39 -0.40 -0.55 8.37 7.87 2jsxA1 LEU 56 HA 0.05 0.08 0.35 -0.75 4.35 4.08 2jsxA1 LEU 56 HB2 0.05 0.05 0.02 -0.04 1.64 1.72 2jsxA1 LEU 56 HB3 0.06 0.24 0.13 -0.04 1.64 2.03 2jsxA1 LEU 56 HG 0.05 -0.05 -0.18 -0.04 1.64 1.41 2jsxA1 LEU 56 HD13 0.00 0.01 -0.09 -0.04 0.93 0.82 2jsxA1 LEU 56 HD23 0.06 0.00 -0.08 -0.04 0.89 0.83 2jsxA1 ILE 57 H 0.05 0.37 -0.18 -0.55 8.25 7.94 2jsxA1 ILE 57 HA 0.05 0.02 0.34 -0.75 4.18 3.83 2jsxA1 ILE 57 HB 0.04 0.10 0.18 -0.04 1.89 2.17 2jsxA1 ILE 57 HG12 0.05 0.40 0.17 -0.04 1.49 2.07 2jsxA1 ILE 57 HG13 0.04 -0.07 0.01 -0.04 1.21 1.15 2jsxA1 ILE 57 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 2jsxA1 ILE 57 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.87 2jsxA1 GLN 58 H 0.04 0.60 -0.13 -0.55 8.47 8.43 2jsxA1 GLN 58 HA 0.03 0.00 0.33 -0.75 4.36 3.97 2jsxA1 GLN 58 HB2 0.03 0.15 0.13 -0.04 2.15 2.42 2jsxA1 GLN 58 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 2jsxA1 GLN 58 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 2jsxA1 GLN 58 HG3 0.03 0.21 0.03 -0.04 2.39 2.62 2jsxA1 GLN 58 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2jsxA1 GLN 58 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2jsxA1 THR 59 H 0.05 0.38 -0.39 -0.55 8.28 7.78 2jsxA1 THR 59 HA 0.08 0.06 0.45 -0.75 4.39 4.23 2jsxA1 THR 59 HB 0.07 0.06 0.15 -0.04 4.32 4.56 2jsxA1 THR 59 HG23 0.14 0.02 -0.06 -0.04 1.22 1.27 2jsxA1 ILE 60 H 0.06 0.72 0.03 -0.55 8.25 8.51 2jsxA1 ILE 60 HA 0.06 0.01 0.28 -0.75 4.18 3.77 2jsxA1 ILE 60 HB 0.05 0.04 0.09 -0.04 1.89 2.03 2jsxA1 ILE 60 HG12 0.03 -0.04 -0.04 -0.04 1.49 1.40 2jsxA1 ILE 60 HG13 0.05 0.22 0.04 -0.04 1.21 1.48 2jsxA1 ILE 60 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.79 2jsxA1 ILE 60 HD13 0.05 -0.03 -0.10 -0.04 0.88 0.76 2jsxA1 GLU 61 H 0.06 0.73 -0.16 -0.55 8.60 8.68 2jsxA1 GLU 61 HA 0.04 0.01 0.37 -0.75 4.29 3.95 2jsxA1 GLU 61 HB2 0.04 0.01 0.06 -0.04 2.09 2.15 2jsxA1 GLU 61 HB3 0.04 0.10 0.04 -0.04 1.99 2.13 2jsxA1 GLU 61 HG2 0.03 0.01 -0.14 -0.04 2.34 2.21 2jsxA1 GLU 61 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 2jsxA1 SER 62 H 0.10 0.36 -0.40 -0.55 8.46 7.97 2jsxA1 SER 62 HA 0.10 0.03 0.37 -0.75 4.49 4.23 2jsxA1 SER 62 HB2 0.05 0.08 0.17 -0.04 3.95 4.21 2jsxA1 SER 62 HB3 0.24 0.16 0.16 -0.04 3.93 4.45 2jsxA1 VAL 63 H 0.19 0.42 -0.21 -0.55 8.24 8.09 2jsxA1 VAL 63 HA -0.14 0.02 0.31 -0.75 4.13 3.57 2jsxA1 VAL 63 HB 0.00 0.22 0.13 -0.04 2.12 2.43 2jsxA1 VAL 63 HG13 -0.14 -0.03 -0.13 -0.04 0.97 0.63 2jsxA1 VAL 63 HG23 -0.06 0.06 -0.05 -0.04 0.95 0.86 2jsxA1 ARG 64 H 0.05 0.44 -0.36 -0.55 8.46 8.03 2jsxA1 ARG 64 HA 0.00 -0.00 0.34 -0.75 4.34 3.92 2jsxA1 ARG 64 HB2 0.03 0.13 0.07 -0.04 1.90 2.08 2jsxA1 ARG 64 HB3 0.01 -0.06 0.09 -0.04 1.80 1.81 2jsxA1 ARG 64 HG2 0.00 -0.11 -0.03 -0.04 1.67 1.49 2jsxA1 ARG 64 HG3 0.02 0.28 0.02 -0.04 1.67 1.94 2jsxA1 ARG 64 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.09 2jsxA1 ARG 64 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 2jsxA1 ASN 65 H 0.07 0.34 -0.71 -0.55 8.53 7.69 2jsxA1 ASN 65 HA 0.03 0.11 0.72 -0.75 4.76 4.87 2jsxA1 ASN 65 HB2 0.08 0.13 0.15 -0.04 2.88 3.20 2jsxA1 ASN 65 HB3 0.05 -0.10 0.13 -0.04 2.79 2.83 2jsxA1 ASN 65 HD21 0.05 0.57 -0.06 -0.04 7.03 7.54 2jsxA1 ASN 65 HD22 0.03 -0.13 -0.09 -0.04 7.74 7.51 2jsxA1 VAL 66 H 0.04 0.30 -0.37 -0.55 8.24 7.65 2jsxA1 VAL 66 HA 0.06 0.02 0.72 -0.75 4.13 4.17 2jsxA1 VAL 66 HB -0.02 0.03 0.03 -0.04 2.12 2.12 2jsxA1 VAL 66 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 2jsxA1 VAL 66 HG23 0.09 0.03 -0.04 -0.04 0.95 0.99 2jsxA1 GLU 67 H 0.03 0.16 0.16 -0.55 8.60 8.40 2jsxA1 GLU 67 HA 0.01 0.15 0.88 -0.75 4.29 4.57 2jsxA1 GLU 67 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 2jsxA1 GLU 67 HB3 0.01 -0.02 0.17 -0.04 1.99 2.12 2jsxA1 GLU 67 HG2 0.01 -0.04 -0.28 -0.04 2.34 1.99 2jsxA1 GLU 67 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 2jsxA1 GLY 68 H -0.00 0.38 0.14 -0.55 8.43 8.40 2jsxA1 GLY 68 HA2 -0.00 -0.05 0.28 -0.51 4.01 3.73 2jsxA1 GLY 68 HA3 -0.01 0.18 0.75 -0.51 4.01 4.42 2jsxA1 VAL 69 H -0.01 0.38 -0.11 -0.55 8.24 7.95 2jsxA1 VAL 69 HA -0.02 0.01 0.59 -0.75 4.13 3.96 2jsxA1 VAL 69 HB -0.01 0.20 0.05 -0.04 2.12 2.31 2jsxA1 VAL 69 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.58 2jsxA1 VAL 69 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 2jsxA1 LEU 70 H -0.01 0.70 0.50 -0.55 8.37 9.01 2jsxA1 LEU 70 HA -0.01 0.13 0.76 -0.75 4.35 4.48 2jsxA1 LEU 70 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 2jsxA1 LEU 70 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 2jsxA1 LEU 70 HG -0.01 -0.03 -0.08 -0.04 1.64 1.48 2jsxA1 LEU 70 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2jsxA1 LEU 70 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 2jsxA1 ALA 71 H -0.01 0.51 0.34 -0.55 8.40 8.69 2jsxA1 ALA 71 HA -0.01 0.19 0.86 -0.75 4.34 4.62 2jsxA1 ALA 71 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 2jsxA1 VAL 72 H -0.01 0.24 0.09 -0.55 8.24 8.01 2jsxA1 VAL 72 HA -0.02 0.20 1.06 -0.75 4.13 4.62 2jsxA1 VAL 72 HB -0.01 0.01 0.10 -0.04 2.12 2.18 2jsxA1 VAL 72 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.63 2jsxA1 VAL 72 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.72 2jsxA1 SER 73 H -0.02 0.83 0.20 -0.55 8.46 8.93 2jsxA1 SER 73 HA -0.03 0.14 0.88 -0.75 4.49 4.71 2jsxA1 SER 73 HB2 -0.01 0.02 0.26 -0.04 3.95 4.18 2jsxA1 SER 73 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 2jsxA1 LEU 74 H -0.02 0.24 0.08 -0.55 8.37 8.13 2jsxA1 LEU 74 HA 0.04 0.10 0.68 -0.75 4.35 4.41 2jsxA1 LEU 74 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 2jsxA1 LEU 74 HB3 0.08 0.03 -0.07 -0.04 1.64 1.64 2jsxA1 LEU 74 HG 0.04 -0.01 -0.02 -0.04 1.64 1.61 2jsxA1 LEU 74 HD13 0.06 0.02 0.02 -0.04 0.93 0.99 2jsxA1 LEU 74 HD23 0.11 0.07 0.05 -0.04 0.89 1.08 2jsxA1 VAL 75 H 0.06 0.62 0.34 -0.55 8.24 8.72 2jsxA1 VAL 75 HA 0.11 0.07 0.44 -0.75 4.13 3.99 2jsxA1 VAL 75 HB 0.05 0.05 0.22 -0.04 2.12 2.40 2jsxA1 VAL 75 HG13 0.05 -0.01 0.02 -0.04 0.97 0.99 2jsxA1 VAL 75 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 2jsxA1 TYR 76 H 0.17 0.09 -0.31 -0.55 8.29 7.70 2jsxA1 TYR 76 HA -0.04 0.22 1.04 -0.75 4.56 5.03 2jsxA1 TYR 76 HB2 -0.02 -0.01 -0.04 -0.04 3.06 2.96 2jsxA1 TYR 76 HB3 -0.00 -0.04 0.15 -0.04 2.98 3.05 2jsxA1 TYR 76 HD2 -0.03 0.00 -0.02 -0.04 7.15 7.06 2jsxA1 TYR 76 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 2jsxA1 HIS 77 H -0.44 0.28 0.09 -0.55 8.41 7.79 2jsxA1 HIS 77 HA -0.17 0.15 0.97 -0.75 4.63 4.83 2jsxA1 HIS 77 HB2 -0.07 0.08 0.07 -0.04 3.26 3.30 2jsxA1 HIS 77 HB3 -0.05 0.03 -0.12 -0.04 3.20 3.01 2jsxA1 HIS 77 HD2 -0.03 0.18 -0.15 -0.04 6.97 6.93 2jsxA1 HIS 77 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.59 2jsxA1 GLN 78 H -0.06 0.15 0.14 -0.55 8.47 8.15 2jsxA1 GLN 78 HA -0.18 0.20 0.89 -0.75 4.36 4.51 2jsxA1 GLN 78 HB2 -0.07 -0.08 0.16 -0.04 2.15 2.12 2jsxA1 GLN 78 HB3 -0.17 -0.01 -0.01 -0.04 2.02 1.79 2jsxA1 GLN 78 HG2 -0.05 -0.08 0.01 -0.04 2.40 2.25 2jsxA1 GLN 78 HG3 -0.02 0.32 -0.19 -0.04 2.39 2.46 2jsxA1 GLN 78 HE21 0.00 0.09 -0.02 -0.04 6.97 7.00 2jsxA1 GLN 78 HE22 0.01 -0.10 -0.05 -0.04 7.69 7.51 2jsxA1 GLN 79 H -0.04 0.08 0.11 -0.55 8.47 8.08 2jsxA1 GLN 79 HA 0.02 0.12 0.62 -0.75 4.36 4.37 2jsxA1 GLN 79 HB2 0.00 -0.03 0.16 -0.04 2.15 2.24 2jsxA1 GLN 79 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.07 2jsxA1 GLN 79 HG2 -0.02 -0.10 0.05 -0.04 2.40 2.30 2jsxA1 GLN 79 HG3 -0.01 0.15 -0.29 -0.04 2.39 2.20 2jsxA1 GLN 79 HE21 0.00 0.53 -0.02 -0.04 6.97 7.44 2jsxA1 GLN 79 HE22 0.00 -0.07 -0.02 -0.04 7.69 7.56 2jsxA1 GLU 80 H 0.00 0.10 0.12 -0.55 8.60 8.28 2jsxA1 GLU 80 HA 0.00 0.15 0.66 -0.75 4.29 4.36 2jsxA1 GLU 80 HB2 0.01 -0.06 0.12 -0.04 2.09 2.12 2jsxA1 GLU 80 HB3 0.00 0.07 0.11 -0.04 1.99 2.13 2jsxA1 GLU 80 HG2 0.00 0.00 0.06 -0.04 2.34 2.37 2jsxA1 GLU 80 HG3 0.00 -0.03 -0.27 -0.04 2.34 2.01 2jsxA1 GLU 81 H 0.01 0.14 0.13 -0.55 8.60 8.33 2jsxA1 GLU 81 HA 0.01 0.12 0.39 -0.75 4.29 4.06 2jsxA1 GLU 81 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2jsxA1 GLU 81 HB3 0.02 -0.00 -0.01 -0.04 1.99 1.95 2jsxA1 GLU 81 HG2 0.01 0.00 0.08 -0.04 2.34 2.39 2jsxA1 GLU 81 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2jsxA1 GLN 82 H 0.01 0.02 -0.18 -0.55 8.47 7.77 2jsxA1 GLN 82 HA 0.01 -0.01 0.30 -0.75 4.36 3.91 2jsxA1 GLN 82 HB2 0.00 -0.04 -0.22 -0.04 2.15 1.85 2jsxA1 GLN 82 HB3 0.01 0.20 -0.00 -0.04 2.02 2.18 2jsxA1 GLN 82 HG2 0.01 0.14 -0.15 -0.04 2.40 2.36 2jsxA1 GLN 82 HG3 0.00 -0.06 0.01 -0.04 2.39 2.30 2jsxA1 GLN 82 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2jsxA1 GLN 82 HE22 0.00 0.02 -0.02 -0.04 7.69 7.66 2jsxA1 GLY 83 H 0.01 0.74 -0.12 -0.55 8.43 8.51 2jsxA1 GLY 83 HA2 0.02 -0.07 0.29 -0.51 4.01 3.73 2jsxA1 GLY 83 HA3 0.01 0.23 0.83 -0.51 4.01 4.57 2jsxA1 GLU 84 H 0.02 0.12 0.09 -0.55 8.60 8.29 2jsxA1 GLU 84 HA 0.01 0.19 0.95 -0.75 4.29 4.68 2jsxA1 GLU 84 HB2 0.02 0.02 0.05 -0.04 2.09 2.13 2jsxA1 GLU 84 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 2jsxA1 GLU 84 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 2jsxA1 GLU 84 HG3 0.02 0.02 -0.37 -0.04 2.34 1.97 2jsxA1 GLU 85 H 0.01 0.19 0.13 -0.55 8.60 8.39 2jsxA1 GLU 85 HA 0.01 0.09 0.29 -0.75 4.29 3.93 2jsxA1 GLU 85 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 2jsxA1 GLU 85 HB3 0.01 0.01 0.07 -0.04 1.99 2.03 2jsxA1 GLU 85 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 2jsxA1 GLU 85 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 2jsxA1 THR 86 H 0.02 0.03 -0.31 -0.55 8.28 7.47 2jsxA1 THR 86 HA 0.02 0.21 0.70 -0.75 4.39 4.57 2jsxA1 THR 86 HB 0.01 -0.06 0.09 -0.04 4.32 4.32 2jsxA1 THR 86 HG23 0.01 0.04 -0.02 -0.04 1.22 1.20 2jsxA1 PRO 87 HA 0.06 -0.03 0.30 -0.51 4.44 4.26 2jsxA1 PRO 87 HB2 0.18 0.15 0.02 -0.04 2.28 2.59 2jsxA1 PRO 87 HB3 0.12 -0.01 0.09 -0.04 2.02 2.18 2jsxA1 PRO 87 HG2 0.05 0.05 0.02 -0.04 2.03 2.10 2jsxA1 PRO 87 HG3 0.04 0.02 0.05 -0.04 2.03 2.09 2jsxA1 PRO 87 HD2 0.02 0.09 0.16 -0.04 3.68 3.92 2jsxA1 PRO 87 HD3 0.03 0.18 0.03 -0.04 3.65 3.85 2jsxA1 ARG 88 H 0.03 0.03 0.12 -0.55 8.46 8.09 2jsxA1 ARG 88 HA -0.00 0.22 0.70 -0.75 4.34 4.50 2jsxA1 ARG 88 HB2 -0.05 -0.09 0.20 -0.04 1.90 1.92 2jsxA1 ARG 88 HB3 -0.02 0.03 0.08 -0.04 1.80 1.85 2jsxA1 ARG 88 HG2 -0.10 -0.08 0.05 -0.04 1.67 1.50 2jsxA1 ARG 88 HG3 -0.23 0.14 -0.23 -0.04 1.67 1.31 2jsxA1 ARG 88 HD2 -0.05 -0.01 0.03 -0.04 3.22 3.14 2jsxA1 ARG 88 HD3 -0.11 -0.01 0.00 -0.04 3.22 3.06 2jsxA1 SER 89 H -0.06 0.11 0.13 -0.55 8.46 8.09 2jsxA1 SER 89 HA -0.07 0.10 0.54 -0.75 4.49 4.31 2jsxA1 SER 89 HB2 -0.07 -0.03 0.14 -0.04 3.95 3.95 2jsxA1 SER 89 HB3 -0.24 0.06 0.02 -0.04 3.93 3.73 2jsxA1 HIS 90 H -0.02 0.22 0.24 -0.55 8.41 8.30 2jsxA1 HIS 90 HA -0.23 0.17 0.89 -0.75 4.63 4.70 2jsxA1 HIS 90 HB2 0.01 0.04 0.12 -0.04 3.26 3.39 2jsxA1 HIS 90 HB3 0.09 -0.08 0.06 -0.04 3.20 3.23 2jsxA1 HIS 90 HD2 -0.00 0.27 -0.06 -0.04 6.97 7.13 2jsxA1 HIS 90 HE1 0.10 -0.01 -0.01 -0.04 7.75 7.78 2jsxA1 HIS 91 H -0.28 0.18 0.03 -0.55 8.41 7.79 2jsxA1 HIS 91 HA 0.03 0.25 0.83 -0.75 4.63 5.00 2jsxA1 HIS 91 HB2 -0.05 0.01 0.09 -0.04 3.26 3.26 2jsxA1 HIS 91 HB3 0.03 0.01 0.15 -0.04 3.20 3.35 2jsxA1 HIS 91 HD2 -0.03 0.02 -0.06 -0.04 6.97 6.86 2jsxA1 HIS 91 HE1 -0.03 0.01 -0.09 -0.04 7.75 7.59 2jsxA1 HIS 92 H 0.07 0.16 -0.26 -0.55 8.41 7.84 2jsxA1 HIS 92 HA 0.13 0.17 0.74 -0.75 4.63 4.92 2jsxA1 HIS 92 HB2 0.12 0.01 0.17 -0.04 3.26 3.52 2jsxA1 HIS 92 HB3 0.10 0.05 0.04 -0.04 3.20 3.35 2jsxA1 HIS 92 HD2 0.12 0.03 0.02 -0.04 6.97 7.08 2jsxA1 HIS 92 HE1 0.11 0.03 -0.01 -0.04 7.75 7.83 2jsxA1 HIS 93 H 0.17 0.34 0.11 -0.55 8.41 8.49 2jsxA1 HIS 93 HA 0.19 0.19 1.08 -0.75 4.63 5.34 2jsxA1 HIS 93 HB2 0.11 0.04 0.02 -0.04 3.26 3.39 2jsxA1 HIS 93 HB3 0.11 0.03 -0.12 -0.04 3.20 3.17 2jsxA1 HIS 93 HD2 0.07 0.26 0.05 -0.04 6.97 7.31 2jsxA1 HIS 93 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 2jsxA1 HIS 94 H 0.36 0.20 0.13 -0.55 8.41 8.56 2jsxA1 HIS 94 HA 0.01 0.17 0.69 -0.75 4.63 4.74 2jsxA1 HIS 94 HB2 0.08 -0.01 0.08 -0.04 3.26 3.37 2jsxA1 HIS 94 HB3 0.06 0.02 0.04 -0.04 3.20 3.28 2jsxA1 HIS 94 HD2 0.07 -0.00 -0.23 -0.04 6.97 6.76 2jsxA1 HIS 94 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2jsxA1 HIS 95 H 0.30 0.08 -0.11 -0.55 8.41 8.13 2jsxA1 HIS 95 HA 0.10 0.27 0.51 -0.75 4.63 4.76 2jsxA1 HIS 95 HB2 0.08 0.06 -0.17 -0.04 3.26 3.19 2jsxA1 HIS 95 HB3 0.09 -0.02 0.01 -0.04 3.20 3.25 2jsxA1 HIS 95 HD2 0.06 -0.01 0.01 -0.04 6.97 6.98 2jsxA1 HIS 95 HE1 0.03 0.00 0.01 -0.04 7.75 7.75