============================================================================= 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 80.418 23.821 -4.398 -99.200 -91.000 TRP 5 1.040 75.435 14.019 -2.195 -99.200 -91.000 TRP6 5 1.020 74.082 14.142 -0.308 -99.200 -91.000 PHE 29 1.000 69.217 1.453 8.270 -99.200 -91.000 TYR 76 0.840 77.221 3.442 -7.469 -99.200 -91.000 HIS 77 0.900 73.753 7.357 -12.456 -99.200 -91.000 HIS 90 0.900 69.177 15.725 -44.630 -99.200 -91.000 HIS 91 0.900 61.006 12.347 -49.594 -99.200 -91.000 HIS 92 0.900 60.826 9.025 -45.735 -99.200 -91.000 HIS 93 0.900 59.087 16.767 -42.041 -99.200 -91.000 HIS 94 0.900 62.581 12.241 -35.961 -99.200 -91.000 HIS 95 0.900 55.787 13.114 -39.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA8 MET 1 HA -0.19 -0.02 0.11 -0.75 4.52 3.66 2jsxA8 MET 1 HB2 -0.06 0.00 0.02 -0.04 2.15 2.07 2jsxA8 MET 1 HB3 -0.05 0.02 -0.12 -0.04 2.03 1.84 2jsxA8 MET 1 HG2 -0.07 0.01 0.05 -0.04 2.63 2.58 2jsxA8 MET 1 HG3 -0.02 0.02 0.01 -0.04 2.56 2.53 2jsxA8 MET 1 HE3 0.08 0.01 0.03 -0.04 2.10 2.18 2jsxA8 HIS 2 H -0.12 0.09 0.03 -0.55 8.41 7.86 2jsxA8 HIS 2 HA -0.09 0.08 0.51 -0.75 4.63 4.37 2jsxA8 HIS 2 HB2 -0.04 -0.02 0.17 -0.04 3.26 3.33 2jsxA8 HIS 2 HB3 -0.06 0.03 -0.02 -0.04 3.20 3.11 2jsxA8 HIS 2 HD2 -0.05 0.03 -0.02 -0.04 6.97 6.89 2jsxA8 HIS 2 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.69 2jsxA8 THR 3 H -0.12 0.30 0.22 -0.55 8.28 8.13 2jsxA8 THR 3 HA -0.08 0.06 0.57 -0.75 4.39 4.19 2jsxA8 THR 3 HB -0.25 -0.08 0.05 -0.04 4.32 4.00 2jsxA8 THR 3 HG23 -0.11 0.06 0.01 -0.04 1.22 1.14 2jsxA8 ASN 4 H -0.03 0.26 0.09 -0.55 8.53 8.30 2jsxA8 ASN 4 HA -0.05 0.19 1.00 -0.75 4.76 5.14 2jsxA8 ASN 4 HB2 0.03 -0.00 0.17 -0.04 2.88 3.03 2jsxA8 ASN 4 HB3 0.07 0.04 0.10 -0.04 2.79 2.95 2jsxA8 ASN 4 HD21 -0.06 -0.04 -0.04 -0.04 7.03 6.84 2jsxA8 ASN 4 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2jsxA8 TRP 5 H -0.12 0.29 -0.22 -0.55 7.97 7.37 2jsxA8 TRP 5 HA -0.00 0.06 0.45 -0.75 4.62 4.37 2jsxA8 TRP 5 HB2 -0.02 0.11 -0.20 -0.04 3.23 3.08 2jsxA8 TRP 5 HB3 -0.00 -0.11 -0.27 -0.04 3.23 2.81 2jsxA8 TRP 5 HD1 -0.03 -0.07 -0.01 -0.04 7.22 7.07 2jsxA8 TRP 5 HE1 -0.02 -0.02 -0.02 -0.04 10.20 10.10 2jsxA8 TRP 5 HE3 -0.00 -0.08 -0.34 -0.04 7.59 7.13 2jsxA8 TRP 5 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2jsxA8 TRP 5 HZ3 0.00 0.03 -0.08 -0.04 7.13 7.05 2jsxA8 TRP 5 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 2jsxA8 GLN 6 H 0.17 0.38 0.24 -0.55 8.47 8.72 2jsxA8 GLN 6 HA -0.04 0.14 0.91 -0.75 4.36 4.62 2jsxA8 GLN 6 HB2 0.02 0.03 0.02 -0.04 2.15 2.17 2jsxA8 GLN 6 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 2jsxA8 GLN 6 HG2 0.10 0.07 0.07 -0.04 2.40 2.60 2jsxA8 GLN 6 HG3 0.07 0.00 -0.00 -0.04 2.39 2.42 2jsxA8 GLN 6 HE21 0.09 -0.08 0.01 -0.04 6.97 6.95 2jsxA8 GLN 6 HE22 0.09 0.11 0.02 -0.04 7.69 7.86 2jsxA8 VAL 7 H -0.27 0.14 0.15 -0.55 8.24 7.71 2jsxA8 VAL 7 HA -0.29 0.42 1.01 -0.75 4.13 4.52 2jsxA8 VAL 7 HB -0.31 -0.01 -0.05 -0.04 2.12 1.71 2jsxA8 VAL 7 HG13 -0.59 0.01 -0.18 -0.04 0.97 0.17 2jsxA8 VAL 7 HG23 -0.29 -0.00 -0.06 -0.04 0.95 0.55 2jsxA8 CYS 8 H -0.21 0.53 0.28 -0.55 8.50 8.55 2jsxA8 CYS 8 HA -0.30 0.28 0.87 -0.75 4.58 4.67 2jsxA8 CYS 8 HB2 0.06 -0.06 0.07 -0.04 2.97 3.00 2jsxA8 CYS 8 HB3 -0.11 0.06 -0.11 -0.04 2.97 2.78 2jsxA8 SER 9 H -0.05 0.60 0.29 -0.55 8.46 8.75 2jsxA8 SER 9 HA -0.04 0.42 1.27 -0.75 4.49 5.39 2jsxA8 SER 9 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 2jsxA8 SER 9 HB3 0.00 -0.09 0.04 -0.04 3.93 3.84 2jsxA8 LEU 10 H -0.01 0.92 0.46 -0.55 8.37 9.20 2jsxA8 LEU 10 HA 0.01 0.15 1.05 -0.75 4.35 4.82 2jsxA8 LEU 10 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 2jsxA8 LEU 10 HB3 0.01 0.05 -0.06 -0.04 1.64 1.59 2jsxA8 LEU 10 HG -0.00 0.01 -0.30 -0.04 1.64 1.31 2jsxA8 LEU 10 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 2jsxA8 LEU 10 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2jsxA8 VAL 11 H 0.01 0.75 0.25 -0.55 8.24 8.70 2jsxA8 VAL 11 HA 0.00 0.21 1.07 -0.75 4.13 4.67 2jsxA8 VAL 11 HB 0.01 -0.05 0.19 -0.04 2.12 2.23 2jsxA8 VAL 11 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.78 2jsxA8 VAL 11 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.79 2jsxA8 VAL 12 H 0.01 0.77 0.25 -0.55 8.24 8.72 2jsxA8 VAL 12 HA 0.01 0.16 0.96 -0.75 4.13 4.51 2jsxA8 VAL 12 HB 0.02 -0.06 0.20 -0.04 2.12 2.24 2jsxA8 VAL 12 HG13 0.02 0.00 -0.24 -0.04 0.97 0.72 2jsxA8 VAL 12 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 2jsxA8 GLN 13 H 0.01 0.85 0.38 -0.55 8.47 9.15 2jsxA8 GLN 13 HA 0.01 0.14 0.87 -0.75 4.36 4.63 2jsxA8 GLN 13 HB2 0.00 -0.03 0.12 -0.04 2.15 2.21 2jsxA8 GLN 13 HB3 0.01 -0.07 0.36 -0.04 2.02 2.27 2jsxA8 GLN 13 HG2 0.00 0.01 -0.12 -0.04 2.40 2.25 2jsxA8 GLN 13 HG3 0.00 0.04 0.01 -0.04 2.39 2.40 2jsxA8 GLN 13 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 2jsxA8 GLN 13 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2jsxA8 ALA 14 H 0.01 0.82 0.29 -0.55 8.40 8.97 2jsxA8 ALA 14 HA 0.01 0.11 1.02 -0.75 4.34 4.72 2jsxA8 ALA 14 HB3 0.01 -0.00 -0.16 -0.04 1.41 1.21 2jsxA8 LYS 15 H 0.01 0.52 0.23 -0.55 8.42 8.62 2jsxA8 LYS 15 HA 0.00 0.08 0.63 -0.75 4.32 4.28 2jsxA8 LYS 15 HB2 0.01 0.08 0.22 -0.04 1.87 2.13 2jsxA8 LYS 15 HB3 0.00 -0.22 0.01 -0.04 1.79 1.54 2jsxA8 LYS 15 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2jsxA8 LYS 15 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 2jsxA8 LYS 15 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2jsxA8 LYS 15 HD3 0.01 0.13 0.06 -0.04 1.68 1.84 2jsxA8 LYS 15 HE2 0.01 0.08 -0.02 -0.04 2.99 3.01 2jsxA8 LYS 15 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2jsxA8 SER 16 H 0.00 0.27 0.28 -0.55 8.46 8.47 2jsxA8 SER 16 HA 0.00 0.05 0.39 -0.75 4.49 4.18 2jsxA8 SER 16 HB2 0.00 0.08 0.08 -0.04 3.95 4.07 2jsxA8 SER 16 HB3 0.00 0.10 -0.02 -0.04 3.93 3.97 2jsxA8 GLU 17 H 0.00 0.09 -0.21 -0.55 8.60 7.94 2jsxA8 GLU 17 HA 0.00 0.14 0.43 -0.75 4.29 4.10 2jsxA8 GLU 17 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 2jsxA8 GLU 17 HB3 0.00 0.04 0.08 -0.04 1.99 2.06 2jsxA8 GLU 17 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 2jsxA8 GLU 17 HG3 0.00 0.04 -0.20 -0.04 2.34 2.14 2jsxA8 ARG 18 H 0.00 0.43 -0.56 -0.55 8.46 7.79 2jsxA8 ARG 18 HA 0.00 0.20 0.72 -0.75 4.34 4.51 2jsxA8 ARG 18 HB2 0.00 -0.01 -0.08 -0.04 1.90 1.76 2jsxA8 ARG 18 HB3 0.01 0.10 0.07 -0.04 1.80 1.93 2jsxA8 ARG 18 HG2 0.00 -0.12 0.13 -0.04 1.67 1.65 2jsxA8 ARG 18 HG3 0.00 0.05 0.05 -0.04 1.67 1.73 2jsxA8 ARG 18 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 2jsxA8 ARG 18 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 2jsxA8 ILE 19 H 0.00 0.30 -0.36 -0.55 8.25 7.63 2jsxA8 ILE 19 HA 0.00 0.07 0.24 -0.75 4.18 3.74 2jsxA8 ILE 19 HB -0.00 0.06 0.08 -0.04 1.89 1.99 2jsxA8 ILE 19 HG12 0.00 0.06 0.11 -0.04 1.49 1.62 2jsxA8 ILE 19 HG13 0.00 -0.04 -0.00 -0.04 1.21 1.13 2jsxA8 ILE 19 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 2jsxA8 ILE 19 HD13 0.00 -0.01 -0.29 -0.04 0.88 0.54 2jsxA8 SER 20 H -0.00 0.19 -0.18 -0.55 8.46 7.92 2jsxA8 SER 20 HA -0.01 0.08 0.26 -0.75 4.49 4.07 2jsxA8 SER 20 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2jsxA8 SER 20 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2jsxA8 ASP 21 H -0.00 0.12 -0.48 -0.55 8.40 7.48 2jsxA8 ASP 21 HA -0.01 0.10 0.45 -0.75 4.63 4.41 2jsxA8 ASP 21 HB2 -0.00 0.16 0.19 -0.04 2.71 3.01 2jsxA8 ASP 21 HB3 -0.00 0.00 0.02 -0.04 2.70 2.68 2jsxA8 ILE 22 H -0.00 0.60 0.03 -0.55 8.25 8.33 2jsxA8 ILE 22 HA 0.01 0.02 0.30 -0.75 4.18 3.75 2jsxA8 ILE 22 HB 0.01 0.05 0.05 -0.04 1.89 1.96 2jsxA8 ILE 22 HG12 0.02 -0.13 -0.02 -0.04 1.49 1.32 2jsxA8 ILE 22 HG13 0.01 0.21 0.09 -0.04 1.21 1.49 2jsxA8 ILE 22 HG23 0.03 -0.00 -0.20 -0.04 0.93 0.72 2jsxA8 ILE 22 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 2jsxA8 SER 23 H -0.00 0.81 -0.06 -0.55 8.46 8.67 2jsxA8 SER 23 HA 0.00 -0.00 0.26 -0.75 4.49 3.99 2jsxA8 SER 23 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 2jsxA8 SER 23 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2jsxA8 THR 24 H -0.03 0.32 -0.45 -0.55 8.28 7.57 2jsxA8 THR 24 HA -0.05 0.05 0.28 -0.75 4.39 3.92 2jsxA8 THR 24 HB -0.04 0.10 0.13 -0.04 4.32 4.47 2jsxA8 THR 24 HG23 -0.04 -0.02 -0.01 -0.04 1.22 1.11 2jsxA8 GLN 25 H -0.06 0.36 -0.23 -0.55 8.47 7.99 2jsxA8 GLN 25 HA -0.23 0.04 0.44 -0.75 4.36 3.85 2jsxA8 GLN 25 HB2 -0.04 0.13 0.23 -0.04 2.15 2.42 2jsxA8 GLN 25 HB3 -0.06 -0.02 -0.02 -0.04 2.02 1.89 2jsxA8 GLN 25 HG2 -0.09 -0.01 0.03 -0.04 2.40 2.29 2jsxA8 GLN 25 HG3 -0.06 0.02 0.02 -0.04 2.39 2.33 2jsxA8 GLN 25 HE21 0.02 -0.08 0.00 -0.04 6.97 6.87 2jsxA8 GLN 25 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2jsxA8 LEU 26 H -0.05 0.59 -0.08 -0.55 8.37 8.29 2jsxA8 LEU 26 HA 0.19 0.04 0.37 -0.75 4.35 4.20 2jsxA8 LEU 26 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 2jsxA8 LEU 26 HB3 0.12 -0.07 -0.07 -0.04 1.64 1.58 2jsxA8 LEU 26 HG 0.06 0.36 -0.05 -0.04 1.64 1.96 2jsxA8 LEU 26 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 2jsxA8 LEU 26 HD23 0.21 -0.01 -0.05 -0.04 0.89 1.00 2jsxA8 ASN 27 H -0.06 0.57 -0.15 -0.55 8.53 8.33 2jsxA8 ASN 27 HA -0.01 0.24 0.38 -0.75 4.76 4.62 2jsxA8 ASN 27 HB2 -0.05 0.08 0.14 -0.04 2.88 3.01 2jsxA8 ASN 27 HB3 -0.03 -0.04 0.12 -0.04 2.79 2.80 2jsxA8 ASN 27 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.88 2jsxA8 ASN 27 HD22 -0.01 -0.06 0.01 -0.04 7.74 7.64 2jsxA8 ALA 28 H -0.28 0.18 -0.88 -0.55 8.40 6.87 2jsxA8 ALA 28 HA -0.10 0.01 0.55 -0.75 4.34 4.05 2jsxA8 ALA 28 HB3 -0.31 0.03 0.11 -0.04 1.41 1.20 2jsxA8 PHE 29 H -0.25 0.37 -0.14 -0.55 8.34 7.78 2jsxA8 PHE 29 HA 0.01 0.04 0.39 -0.75 4.62 4.31 2jsxA8 PHE 29 HB2 0.00 0.07 0.09 -0.04 3.15 3.27 2jsxA8 PHE 29 HB3 0.01 -0.04 0.06 -0.04 3.06 3.05 2jsxA8 PHE 29 HD2 0.00 -0.01 0.03 -0.04 7.28 7.26 2jsxA8 PHE 29 HE2 0.00 -0.08 -0.14 -0.04 7.38 7.12 2jsxA8 PHE 29 HZ 0.00 -0.03 -0.14 -0.04 7.32 7.11 2jsxA8 PRO 30 HA 0.09 0.05 0.37 -0.51 4.44 4.44 2jsxA8 PRO 30 HB2 0.08 -0.02 0.20 -0.04 2.28 2.50 2jsxA8 PRO 30 HB3 0.08 0.00 0.13 -0.04 2.02 2.19 2jsxA8 PRO 30 HG2 0.08 -0.02 0.11 -0.04 2.03 2.16 2jsxA8 PRO 30 HG3 0.09 0.07 0.13 -0.04 2.03 2.28 2jsxA8 PRO 30 HD2 0.14 0.06 0.17 -0.04 3.68 4.01 2jsxA8 PRO 30 HD3 0.22 0.15 0.25 -0.04 3.65 4.24 2jsxA8 GLY 31 H 0.08 0.25 0.27 -0.55 8.43 8.49 2jsxA8 GLY 31 HA2 0.09 -0.05 0.38 -0.51 4.01 3.93 2jsxA8 GLY 31 HA3 0.08 0.41 0.60 -0.51 4.01 4.59 2jsxA8 CYS 32 H 0.08 0.46 -0.46 -0.55 8.50 8.04 2jsxA8 CYS 32 HA 0.01 0.01 0.71 -0.75 4.58 4.56 2jsxA8 CYS 32 HB2 0.12 -0.07 -0.17 -0.04 2.97 2.81 2jsxA8 CYS 32 HB3 0.19 0.20 0.05 -0.04 2.97 3.37 2jsxA8 GLU 33 H -0.02 0.46 0.19 -0.55 8.60 8.68 2jsxA8 GLU 33 HA 0.00 0.12 0.68 -0.75 4.29 4.35 2jsxA8 GLU 33 HB2 -0.01 0.07 -0.18 -0.04 2.09 1.94 2jsxA8 GLU 33 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.93 2jsxA8 GLU 33 HG2 -0.01 0.16 -0.19 -0.04 2.34 2.26 2jsxA8 GLU 33 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.38 2jsxA8 VAL 34 H -0.00 0.19 0.08 -0.55 8.24 7.95 2jsxA8 VAL 34 HA -0.00 0.06 0.64 -0.75 4.13 4.07 2jsxA8 VAL 34 HB -0.00 0.02 0.03 -0.04 2.12 2.12 2jsxA8 VAL 34 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 2jsxA8 VAL 34 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.87 2jsxA8 ALA 35 H -0.01 0.77 0.38 -0.55 8.40 9.00 2jsxA8 ALA 35 HA -0.01 0.20 0.89 -0.75 4.34 4.66 2jsxA8 ALA 35 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 2jsxA8 VAL 36 H -0.01 0.15 0.25 -0.55 8.24 8.08 2jsxA8 VAL 36 HA -0.00 0.18 0.69 -0.75 4.13 4.24 2jsxA8 VAL 36 HB -0.00 -0.07 0.13 -0.04 2.12 2.14 2jsxA8 VAL 36 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2jsxA8 VAL 36 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.90 2jsxA8 SER 37 H -0.00 0.25 0.17 -0.55 8.46 8.33 2jsxA8 SER 37 HA -0.00 0.23 1.09 -0.75 4.49 5.05 2jsxA8 SER 37 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 2jsxA8 SER 37 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2jsxA8 ASP 38 H 0.00 0.92 0.22 -0.55 8.40 9.00 2jsxA8 ASP 38 HA -0.00 0.20 1.03 -0.75 4.63 5.11 2jsxA8 ASP 38 HB2 0.00 -0.05 0.29 -0.04 2.71 2.91 2jsxA8 ASP 38 HB3 0.00 -0.07 0.12 -0.04 2.70 2.71 2jsxA8 ALA 39 H -0.00 0.30 0.04 -0.55 8.40 8.20 2jsxA8 ALA 39 HA 0.00 0.07 0.48 -0.75 4.34 4.13 2jsxA8 ALA 39 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 2jsxA8 PRO 40 HA 0.00 0.08 0.38 -0.51 4.44 4.39 2jsxA8 PRO 40 HB2 0.00 0.07 -0.06 -0.04 2.28 2.25 2jsxA8 PRO 40 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2jsxA8 PRO 40 HG2 0.00 -0.09 0.01 -0.04 2.03 1.90 2jsxA8 PRO 40 HG3 -0.00 0.10 0.06 -0.04 2.03 2.14 2jsxA8 PRO 40 HD2 -0.00 -0.09 0.10 -0.04 3.68 3.66 2jsxA8 PRO 40 HD3 -0.00 0.17 0.11 -0.04 3.65 3.90 2jsxA8 SER 41 H 0.00 0.07 -0.32 -0.55 8.46 7.67 2jsxA8 SER 41 HA 0.00 0.16 0.62 -0.75 4.49 4.51 2jsxA8 SER 41 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2jsxA8 SER 41 HB3 0.00 0.03 0.05 -0.04 3.93 3.98 2jsxA8 GLY 42 H 0.00 0.32 0.02 -0.55 8.43 8.23 2jsxA8 GLY 42 HA2 0.00 -0.05 0.28 -0.51 4.01 3.74 2jsxA8 GLY 42 HA3 0.00 0.27 0.85 -0.51 4.01 4.62 2jsxA8 GLN 43 H 0.00 0.29 0.18 -0.55 8.47 8.40 2jsxA8 GLN 43 HA 0.00 0.36 0.82 -0.75 4.36 4.79 2jsxA8 GLN 43 HB2 0.00 -0.00 -0.03 -0.04 2.15 2.08 2jsxA8 GLN 43 HB3 0.00 -0.12 0.09 -0.04 2.02 1.96 2jsxA8 GLN 43 HG2 0.00 -0.01 -0.26 -0.04 2.40 2.09 2jsxA8 GLN 43 HG3 0.00 0.05 -0.14 -0.04 2.39 2.27 2jsxA8 GLN 43 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.81 2jsxA8 GLN 43 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 2jsxA8 LEU 44 H 0.01 0.76 0.32 -0.55 8.37 8.91 2jsxA8 LEU 44 HA 0.00 0.19 1.07 -0.75 4.35 4.86 2jsxA8 LEU 44 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2jsxA8 LEU 44 HB3 0.01 0.03 -0.05 -0.04 1.64 1.58 2jsxA8 LEU 44 HG 0.01 0.02 -0.49 -0.04 1.64 1.14 2jsxA8 LEU 44 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 2jsxA8 LEU 44 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2jsxA8 ILE 45 H -0.00 0.77 0.30 -0.55 8.25 8.77 2jsxA8 ILE 45 HA -0.00 0.29 1.09 -0.75 4.18 4.81 2jsxA8 ILE 45 HB -0.01 -0.18 0.33 -0.04 1.89 2.00 2jsxA8 ILE 45 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.34 2jsxA8 ILE 45 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.17 2jsxA8 ILE 45 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.78 2jsxA8 ILE 45 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.83 2jsxA8 VAL 46 H -0.00 0.78 0.44 -0.55 8.24 8.90 2jsxA8 VAL 46 HA -0.01 0.17 1.07 -0.75 4.13 4.60 2jsxA8 VAL 46 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2jsxA8 VAL 46 HG13 0.02 0.01 -0.36 -0.04 0.97 0.60 2jsxA8 VAL 46 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 2jsxA8 VAL 47 H -0.04 0.78 0.31 -0.55 8.24 8.74 2jsxA8 VAL 47 HA -0.08 0.30 1.06 -0.75 4.13 4.66 2jsxA8 VAL 47 HB -0.11 0.05 0.14 -0.04 2.12 2.15 2jsxA8 VAL 47 HG13 -0.19 -0.01 -0.20 -0.04 0.97 0.53 2jsxA8 VAL 47 HG23 -0.06 -0.03 -0.12 -0.04 0.95 0.70 2jsxA8 VAL 48 H -0.10 0.74 0.28 -0.55 8.24 8.61 2jsxA8 VAL 48 HA -0.08 0.30 1.00 -0.75 4.13 4.60 2jsxA8 VAL 48 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 2jsxA8 VAL 48 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.64 2jsxA8 VAL 48 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 2jsxA8 GLU 49 H -0.15 0.88 0.27 -0.55 8.60 9.06 2jsxA8 GLU 49 HA -0.44 0.11 0.77 -0.75 4.29 3.98 2jsxA8 GLU 49 HB2 -0.39 0.11 0.25 -0.04 2.09 2.01 2jsxA8 GLU 49 HB3 -1.59 -0.06 -0.05 -0.04 1.99 0.24 2jsxA8 GLU 49 HG2 -1.51 -0.03 -0.11 -0.04 2.34 0.65 2jsxA8 GLU 49 HG3 -0.55 -0.02 -0.30 -0.04 2.34 1.42 2jsxA8 ALA 50 H 0.02 0.51 0.14 -0.55 8.40 8.52 2jsxA8 ALA 50 HA 0.24 0.13 0.56 -0.75 4.34 4.52 2jsxA8 ALA 50 HB3 0.08 0.02 -0.18 -0.04 1.41 1.29 2jsxA8 GLU 51 H 0.16 0.15 0.12 -0.55 8.60 8.48 2jsxA8 GLU 51 HA 0.19 0.09 0.45 -0.75 4.29 4.27 2jsxA8 GLU 51 HB2 0.07 0.05 0.07 -0.04 2.09 2.23 2jsxA8 GLU 51 HB3 0.06 -0.03 0.08 -0.04 1.99 2.06 2jsxA8 GLU 51 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 2jsxA8 GLU 51 HG3 0.03 0.00 -0.09 -0.04 2.34 2.25 2jsxA8 ASP 52 H 0.08 0.03 0.04 -0.55 8.40 8.00 2jsxA8 ASP 52 HA 0.06 0.31 0.97 -0.75 4.63 5.21 2jsxA8 ASP 52 HB2 0.04 -0.03 0.10 -0.04 2.71 2.77 2jsxA8 ASP 52 HB3 0.04 -0.13 0.08 -0.04 2.70 2.64 2jsxA8 SER 53 H 0.05 0.24 0.17 -0.55 8.46 8.38 2jsxA8 SER 53 HA 0.07 0.18 0.33 -0.75 4.49 4.32 2jsxA8 SER 53 HB2 0.03 -0.03 0.12 -0.04 3.95 4.04 2jsxA8 SER 53 HB3 0.04 0.08 0.07 -0.04 3.93 4.09 2jsxA8 GLU 54 H 0.03 0.09 -0.10 -0.55 8.60 8.07 2jsxA8 GLU 54 HA 0.02 0.13 0.36 -0.75 4.29 4.04 2jsxA8 GLU 54 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 2jsxA8 GLU 54 HB3 0.02 0.05 0.09 -0.04 1.99 2.10 2jsxA8 GLU 54 HG2 0.03 -0.20 0.04 -0.04 2.34 2.17 2jsxA8 GLU 54 HG3 0.02 0.08 -0.09 -0.04 2.34 2.31 2jsxA8 THR 55 H 0.03 0.02 -0.32 -0.55 8.28 7.46 2jsxA8 THR 55 HA 0.02 0.10 0.33 -0.75 4.39 4.09 2jsxA8 THR 55 HB 0.06 0.06 0.07 -0.04 4.32 4.46 2jsxA8 THR 55 HG23 0.05 0.04 0.03 -0.04 1.22 1.29 2jsxA8 LEU 56 H 0.04 0.34 -0.40 -0.55 8.37 7.81 2jsxA8 LEU 56 HA 0.03 0.10 0.32 -0.75 4.35 4.05 2jsxA8 LEU 56 HB2 0.06 0.09 -0.01 -0.04 1.64 1.75 2jsxA8 LEU 56 HB3 0.07 0.11 0.12 -0.04 1.64 1.90 2jsxA8 LEU 56 HG 0.05 -0.07 -0.17 -0.04 1.64 1.41 2jsxA8 LEU 56 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.78 2jsxA8 LEU 56 HD23 0.13 -0.00 -0.17 -0.04 0.89 0.81 2jsxA8 ILE 57 H 0.03 0.55 -0.07 -0.55 8.25 8.21 2jsxA8 ILE 57 HA 0.01 0.01 0.31 -0.75 4.18 3.76 2jsxA8 ILE 57 HB 0.00 0.07 0.16 -0.04 1.89 2.09 2jsxA8 ILE 57 HG12 0.01 -0.03 0.02 -0.04 1.49 1.46 2jsxA8 ILE 57 HG13 0.02 0.37 0.11 -0.04 1.21 1.68 2jsxA8 ILE 57 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2jsxA8 ILE 57 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 2jsxA8 GLN 58 H -0.00 0.61 -0.16 -0.55 8.47 8.37 2jsxA8 GLN 58 HA -0.03 0.01 0.34 -0.75 4.36 3.92 2jsxA8 GLN 58 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 2jsxA8 GLN 58 HB3 -0.00 0.09 0.15 -0.04 2.02 2.22 2jsxA8 GLN 58 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.31 2jsxA8 GLN 58 HG3 -0.02 0.07 -0.23 -0.04 2.39 2.16 2jsxA8 GLN 58 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 2jsxA8 GLN 58 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.61 2jsxA8 THR 59 H -0.02 0.43 -0.33 -0.55 8.28 7.81 2jsxA8 THR 59 HA -0.15 0.04 0.44 -0.75 4.39 3.97 2jsxA8 THR 59 HB -0.01 0.06 0.08 -0.04 4.32 4.41 2jsxA8 THR 59 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 2jsxA8 ILE 60 H -0.04 0.58 -0.14 -0.55 8.25 8.10 2jsxA8 ILE 60 HA -0.05 0.01 0.40 -0.75 4.18 3.79 2jsxA8 ILE 60 HB -0.01 0.09 0.14 -0.04 1.89 2.06 2jsxA8 ILE 60 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.33 2jsxA8 ILE 60 HG13 0.01 0.35 -0.04 -0.04 1.21 1.49 2jsxA8 ILE 60 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2jsxA8 ILE 60 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 2jsxA8 GLU 61 H -0.07 0.73 -0.06 -0.55 8.60 8.66 2jsxA8 GLU 61 HA -0.06 0.02 0.44 -0.75 4.29 3.94 2jsxA8 GLU 61 HB2 -0.06 0.09 0.09 -0.04 2.09 2.17 2jsxA8 GLU 61 HB3 -0.06 -0.02 0.00 -0.04 1.99 1.87 2jsxA8 GLU 61 HG2 -0.03 -0.03 -0.00 -0.04 2.34 2.24 2jsxA8 GLU 61 HG3 -0.03 0.08 0.01 -0.04 2.34 2.36 2jsxA8 SER 62 H -0.21 0.43 -0.36 -0.55 8.46 7.77 2jsxA8 SER 62 HA -0.31 -0.00 0.36 -0.75 4.49 3.78 2jsxA8 SER 62 HB2 -0.64 0.29 0.23 -0.04 3.95 3.78 2jsxA8 SER 62 HB3 -1.72 -0.04 0.01 -0.04 3.93 2.14 2jsxA8 VAL 63 H -0.31 0.47 -0.30 -0.55 8.24 7.55 2jsxA8 VAL 63 HA 0.01 0.02 0.36 -0.75 4.13 3.77 2jsxA8 VAL 63 HB -0.07 0.30 0.17 -0.04 2.12 2.48 2jsxA8 VAL 63 HG13 0.03 -0.04 -0.14 -0.04 0.97 0.78 2jsxA8 VAL 63 HG23 0.02 0.04 -0.00 -0.04 0.95 0.97 2jsxA8 ARG 64 H -0.09 0.37 -0.33 -0.55 8.46 7.86 2jsxA8 ARG 64 HA -0.01 0.02 0.37 -0.75 4.34 3.97 2jsxA8 ARG 64 HB2 -0.04 0.11 0.07 -0.04 1.90 2.01 2jsxA8 ARG 64 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.80 2jsxA8 ARG 64 HG2 -0.02 -0.07 -0.03 -0.04 1.67 1.51 2jsxA8 ARG 64 HG3 -0.04 0.26 0.04 -0.04 1.67 1.89 2jsxA8 ARG 64 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.16 2jsxA8 ARG 64 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2jsxA8 ASN 65 H -0.07 0.28 -0.76 -0.55 8.53 7.44 2jsxA8 ASN 65 HA -0.00 0.07 0.52 -0.75 4.76 4.59 2jsxA8 ASN 65 HB2 -0.07 0.23 0.16 -0.04 2.88 3.15 2jsxA8 ASN 65 HB3 0.02 -0.11 0.12 -0.04 2.79 2.77 2jsxA8 ASN 65 HD21 -0.08 0.60 -0.11 -0.04 7.03 7.40 2jsxA8 ASN 65 HD22 -0.04 -0.13 -0.12 -0.04 7.74 7.41 2jsxA8 VAL 66 H 0.04 0.33 -0.52 -0.55 8.24 7.54 2jsxA8 VAL 66 HA 0.08 0.09 0.83 -0.75 4.13 4.37 2jsxA8 VAL 66 HB 0.08 0.11 0.08 -0.04 2.12 2.35 2jsxA8 VAL 66 HG13 0.06 -0.10 -0.04 -0.04 0.97 0.84 2jsxA8 VAL 66 HG23 0.24 0.04 -0.04 -0.04 0.95 1.15 2jsxA8 GLU 67 H 0.04 0.14 0.17 -0.55 8.60 8.40 2jsxA8 GLU 67 HA 0.02 0.18 0.31 -0.75 4.29 4.04 2jsxA8 GLU 67 HB2 0.02 -0.09 0.12 -0.04 2.09 2.10 2jsxA8 GLU 67 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 2jsxA8 GLU 67 HG2 0.03 0.01 0.15 -0.04 2.34 2.49 2jsxA8 GLU 67 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 2jsxA8 GLY 68 H 0.03 0.04 -0.13 -0.55 8.43 7.82 2jsxA8 GLY 68 HA2 0.01 0.11 0.41 -0.51 4.01 4.04 2jsxA8 GLY 68 HA3 0.02 -0.05 0.28 -0.51 4.01 3.75 2jsxA8 VAL 69 H 0.02 0.28 -0.84 -0.55 8.24 7.15 2jsxA8 VAL 69 HA 0.02 -0.02 0.60 -0.75 4.13 3.97 2jsxA8 VAL 69 HB 0.02 0.27 0.03 -0.04 2.12 2.40 2jsxA8 VAL 69 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.60 2jsxA8 VAL 69 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 2jsxA8 LEU 70 H 0.01 0.50 0.42 -0.55 8.37 8.75 2jsxA8 LEU 70 HA 0.01 0.15 0.78 -0.75 4.35 4.53 2jsxA8 LEU 70 HB2 0.01 0.07 0.10 -0.04 1.64 1.77 2jsxA8 LEU 70 HB3 0.00 -0.05 0.01 -0.04 1.64 1.57 2jsxA8 LEU 70 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 2jsxA8 LEU 70 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.72 2jsxA8 LEU 70 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2jsxA8 ALA 71 H 0.01 0.51 0.26 -0.55 8.40 8.63 2jsxA8 ALA 71 HA 0.00 0.17 0.81 -0.75 4.34 4.58 2jsxA8 ALA 71 HB3 0.00 -0.00 0.00 -0.04 1.41 1.38 2jsxA8 VAL 72 H 0.00 0.25 0.06 -0.55 8.24 8.01 2jsxA8 VAL 72 HA 0.01 0.35 1.33 -0.75 4.13 5.06 2jsxA8 VAL 72 HB 0.01 -0.02 -0.08 -0.04 2.12 1.99 2jsxA8 VAL 72 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 2jsxA8 VAL 72 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.63 2jsxA8 SER 73 H 0.01 0.70 0.28 -0.55 8.46 8.90 2jsxA8 SER 73 HA 0.01 0.13 0.71 -0.75 4.49 4.58 2jsxA8 SER 73 HB2 0.01 -0.07 0.11 -0.04 3.95 3.96 2jsxA8 SER 73 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 2jsxA8 LEU 74 H 0.01 0.21 0.14 -0.55 8.37 8.18 2jsxA8 LEU 74 HA 0.03 0.12 0.86 -0.75 4.35 4.61 2jsxA8 LEU 74 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 2jsxA8 LEU 74 HB3 0.02 0.02 0.15 -0.04 1.64 1.79 2jsxA8 LEU 74 HG 0.05 0.02 -0.04 -0.04 1.64 1.62 2jsxA8 LEU 74 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2jsxA8 LEU 74 HD23 0.14 -0.01 -0.15 -0.04 0.89 0.83 2jsxA8 VAL 75 H 0.04 0.53 0.33 -0.55 8.24 8.59 2jsxA8 VAL 75 HA 0.04 0.15 0.70 -0.75 4.13 4.26 2jsxA8 VAL 75 HB 0.03 0.10 -0.03 -0.04 2.12 2.17 2jsxA8 VAL 75 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 2jsxA8 VAL 75 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 2jsxA8 TYR 76 H 0.09 0.49 0.19 -0.55 8.29 8.52 2jsxA8 TYR 76 HA 0.01 -0.08 0.53 -0.75 4.56 4.27 2jsxA8 TYR 76 HB2 0.01 -0.02 -0.13 -0.04 3.06 2.88 2jsxA8 TYR 76 HB3 0.02 0.09 0.21 -0.04 2.98 3.26 2jsxA8 TYR 76 HD2 0.04 -0.01 0.03 -0.04 7.15 7.17 2jsxA8 TYR 76 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 2jsxA8 HIS 77 H 0.35 0.40 0.16 -0.55 8.41 8.78 2jsxA8 HIS 77 HA -0.01 0.01 0.51 -0.75 4.63 4.38 2jsxA8 HIS 77 HB2 -0.19 0.15 -0.17 -0.04 3.26 3.01 2jsxA8 HIS 77 HB3 0.07 -0.02 0.10 -0.04 3.20 3.32 2jsxA8 HIS 77 HD2 -0.05 0.01 -0.02 -0.04 6.97 6.87 2jsxA8 HIS 77 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 2jsxA8 GLN 78 H -0.09 0.12 -0.04 -0.55 8.47 7.92 2jsxA8 GLN 78 HA -0.05 0.16 0.95 -0.75 4.36 4.66 2jsxA8 GLN 78 HB2 -0.06 -0.08 0.15 -0.04 2.15 2.12 2jsxA8 GLN 78 HB3 -0.05 0.11 0.04 -0.04 2.02 2.08 2jsxA8 GLN 78 HG2 -0.00 0.04 0.06 -0.04 2.40 2.45 2jsxA8 GLN 78 HG3 0.02 0.14 0.01 -0.04 2.39 2.51 2jsxA8 GLN 78 HE21 0.02 0.13 0.12 -0.04 6.97 7.20 2jsxA8 GLN 78 HE22 0.00 -0.05 0.00 -0.04 7.69 7.61 2jsxA8 GLN 79 H -0.13 0.29 0.12 -0.55 8.47 8.21 2jsxA8 GLN 79 HA -0.24 0.03 0.55 -0.75 4.36 3.95 2jsxA8 GLN 79 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.08 2jsxA8 GLN 79 HB3 -0.07 0.02 0.03 -0.04 2.02 1.96 2jsxA8 GLN 79 HG2 -0.01 0.02 -0.07 -0.04 2.40 2.30 2jsxA8 GLN 79 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 2jsxA8 GLN 79 HE21 0.15 -0.06 0.05 -0.04 6.97 7.07 2jsxA8 GLN 79 HE22 0.14 0.06 0.13 -0.04 7.69 7.98 2jsxA8 GLU 80 H -0.05 0.06 0.08 -0.55 8.60 8.14 2jsxA8 GLU 80 HA -0.02 -0.07 0.37 -0.75 4.29 3.81 2jsxA8 GLU 80 HB2 -0.01 -0.05 -0.11 -0.04 2.09 1.89 2jsxA8 GLU 80 HB3 -0.02 0.23 0.19 -0.04 1.99 2.35 2jsxA8 GLU 80 HG2 -0.01 -0.01 -0.45 -0.04 2.34 1.83 2jsxA8 GLU 80 HG3 -0.01 -0.00 -0.17 -0.04 2.34 2.12 2jsxA8 GLU 81 H -0.02 0.06 0.10 -0.55 8.60 8.18 2jsxA8 GLU 81 HA -0.03 0.18 0.55 -0.75 4.29 4.24 2jsxA8 GLU 81 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 2jsxA8 GLU 81 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 2jsxA8 GLU 81 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 2jsxA8 GLU 81 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 2jsxA8 GLN 82 H -0.01 0.14 0.06 -0.55 8.47 8.11 2jsxA8 GLN 82 HA -0.01 0.12 0.45 -0.75 4.36 4.17 2jsxA8 GLN 82 HB2 -0.00 0.08 0.03 -0.04 2.15 2.22 2jsxA8 GLN 82 HB3 -0.01 0.13 -0.12 -0.04 2.02 1.98 2jsxA8 GLN 82 HG2 -0.00 -0.09 -0.15 -0.04 2.40 2.11 2jsxA8 GLN 82 HG3 -0.00 -0.02 -0.23 -0.04 2.39 2.10 2jsxA8 GLN 82 HE21 -0.00 -0.01 -0.10 -0.04 6.97 6.82 2jsxA8 GLN 82 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 2jsxA8 GLY 83 H -0.00 0.16 0.10 -0.55 8.43 8.15 2jsxA8 GLY 83 HA2 -0.00 0.11 0.83 -0.51 4.01 4.44 2jsxA8 GLY 83 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 2jsxA8 GLU 84 H 0.00 0.22 0.16 -0.55 8.60 8.44 2jsxA8 GLU 84 HA 0.01 0.19 0.93 -0.75 4.29 4.66 2jsxA8 GLU 84 HB2 0.00 0.03 -0.25 -0.04 2.09 1.83 2jsxA8 GLU 84 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 2jsxA8 GLU 84 HG2 0.01 0.03 -0.22 -0.04 2.34 2.12 2jsxA8 GLU 84 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 2jsxA8 GLU 85 H 0.01 0.29 0.18 -0.55 8.60 8.53 2jsxA8 GLU 85 HA 0.01 0.15 0.69 -0.75 4.29 4.38 2jsxA8 GLU 85 HB2 0.01 0.03 -0.12 -0.04 2.09 1.97 2jsxA8 GLU 85 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2jsxA8 GLU 85 HG2 0.01 0.01 -0.29 -0.04 2.34 2.03 2jsxA8 GLU 85 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2jsxA8 THR 86 H 0.01 0.27 0.11 -0.55 8.28 8.12 2jsxA8 THR 86 HA 0.04 0.22 0.90 -0.75 4.39 4.79 2jsxA8 THR 86 HB 0.03 -0.03 0.08 -0.04 4.32 4.36 2jsxA8 THR 86 HG23 0.20 0.04 -0.03 -0.04 1.22 1.39 2jsxA8 PRO 87 HA 0.02 0.08 0.63 -0.51 4.44 4.66 2jsxA8 PRO 87 HB2 0.02 0.04 -0.08 -0.04 2.28 2.22 2jsxA8 PRO 87 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2jsxA8 PRO 87 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 2jsxA8 PRO 87 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 2jsxA8 PRO 87 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 2jsxA8 PRO 87 HD3 0.01 0.16 0.06 -0.04 3.65 3.84 2jsxA8 ARG 88 H 0.03 0.12 0.12 -0.55 8.46 8.17 2jsxA8 ARG 88 HA -0.02 0.12 0.27 -0.75 4.34 3.95 2jsxA8 ARG 88 HB2 0.07 -0.03 0.22 -0.04 1.90 2.12 2jsxA8 ARG 88 HB3 -0.05 0.03 0.02 -0.04 1.80 1.76 2jsxA8 ARG 88 HG2 -0.00 0.07 0.00 -0.04 1.67 1.70 2jsxA8 ARG 88 HG3 0.02 -0.05 0.14 -0.04 1.67 1.75 2jsxA8 ARG 88 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 2jsxA8 ARG 88 HD3 0.07 -0.02 0.05 -0.04 3.22 3.27 2jsxA8 SER 89 H 0.00 0.35 0.30 -0.55 8.46 8.57 2jsxA8 SER 89 HA 0.12 0.08 0.99 -0.75 4.49 4.92 2jsxA8 SER 89 HB2 0.06 0.42 0.26 -0.04 3.95 4.65 2jsxA8 SER 89 HB3 0.16 -0.22 0.12 -0.04 3.93 3.95 2jsxA8 HIS 90 H 0.27 0.13 0.15 -0.55 8.41 8.41 2jsxA8 HIS 90 HA 0.09 0.26 0.80 -0.75 4.63 5.02 2jsxA8 HIS 90 HB2 0.08 -0.03 0.07 -0.04 3.26 3.34 2jsxA8 HIS 90 HB3 0.06 0.04 0.02 -0.04 3.20 3.28 2jsxA8 HIS 90 HD2 0.05 0.08 -0.07 -0.04 6.97 6.99 2jsxA8 HIS 90 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2jsxA8 HIS 91 H 0.28 -0.01 0.08 -0.55 8.41 8.21 2jsxA8 HIS 91 HA 0.02 0.17 0.53 -0.75 4.63 4.60 2jsxA8 HIS 91 HB2 0.04 -0.01 0.08 -0.04 3.26 3.34 2jsxA8 HIS 91 HB3 0.06 -0.01 0.05 -0.04 3.20 3.25 2jsxA8 HIS 91 HD2 -0.02 0.01 0.04 -0.04 6.97 6.95 2jsxA8 HIS 91 HE1 -0.12 0.00 -0.01 -0.04 7.75 7.58 2jsxA8 HIS 92 H 0.21 -0.08 -0.36 -0.55 8.41 7.63 2jsxA8 HIS 92 HA -0.21 0.21 0.91 -0.75 4.63 4.79 2jsxA8 HIS 92 HB2 -0.03 -0.06 0.12 -0.04 3.26 3.25 2jsxA8 HIS 92 HB3 -0.10 0.08 0.01 -0.04 3.20 3.14 2jsxA8 HIS 92 HD2 0.13 -0.12 -0.05 -0.04 6.97 6.88 2jsxA8 HIS 92 HE1 0.06 0.01 -0.04 -0.04 7.75 7.74 2jsxA8 HIS 93 H -0.46 0.19 -0.06 -0.55 8.41 7.54 2jsxA8 HIS 93 HA -0.01 0.24 0.89 -0.75 4.63 4.98 2jsxA8 HIS 93 HB2 -0.05 -0.01 0.13 -0.04 3.26 3.29 2jsxA8 HIS 93 HB3 -0.05 0.05 -0.01 -0.04 3.20 3.15 2jsxA8 HIS 93 HD2 -0.08 0.06 -0.03 -0.04 6.97 6.87 2jsxA8 HIS 93 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.63 2jsxA8 HIS 94 H 0.25 0.10 0.15 -0.55 8.41 8.36 2jsxA8 HIS 94 HA -0.16 0.10 0.60 -0.75 4.63 4.42 2jsxA8 HIS 94 HB2 -0.01 0.02 0.09 -0.04 3.26 3.32 2jsxA8 HIS 94 HB3 -0.00 -0.05 0.07 -0.04 3.20 3.17 2jsxA8 HIS 94 HD2 -0.03 0.02 0.06 -0.04 6.97 6.97 2jsxA8 HIS 94 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.69 2jsxA8 HIS 95 H 0.10 0.08 0.06 -0.55 8.41 8.10 2jsxA8 HIS 95 HA 0.15 0.29 0.71 -0.75 4.63 5.03 2jsxA8 HIS 95 HB2 0.03 -0.01 0.08 -0.04 3.26 3.32 2jsxA8 HIS 95 HB3 0.04 0.02 0.05 -0.04 3.20 3.27 2jsxA8 HIS 95 HD2 0.04 -0.00 -0.07 -0.04 6.97 6.89 2jsxA8 HIS 95 HE1 -0.09 -0.02 -0.02 -0.04 7.75 7.57