============================================================================= 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 78.263 17.971 3.191 -99.200 -91.000 TRP 5 1.040 76.473 13.776 -2.631 -99.200 -91.000 TRP6 5 1.020 75.331 13.981 -0.582 -99.200 -91.000 PHE 29 1.000 69.022 1.872 8.024 -99.200 -91.000 TYR 76 0.840 77.676 3.913 -7.618 -99.200 -91.000 HIS 77 0.900 74.764 -0.867 -13.087 -99.200 -91.000 HIS 90 0.900 109.130 5.034 -11.856 -99.200 -91.000 HIS 91 0.900 103.222 10.320 -15.402 -99.200 -91.000 HIS 92 0.900 107.386 10.495 -8.644 -99.200 -91.000 HIS 93 0.900 110.725 11.337 -16.328 -99.200 -91.000 HIS 94 0.900 114.004 6.623 -7.794 -99.200 -91.000 HIS 95 0.900 114.823 12.826 -12.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA15 MET 1 HA -0.20 -0.07 0.17 -0.75 4.52 3.67 2jsxA15 MET 1 HB2 -0.15 -0.11 0.15 -0.04 2.15 1.99 2jsxA15 MET 1 HB3 -0.13 -0.15 0.18 -0.04 2.03 1.89 2jsxA15 MET 1 HG2 -0.04 0.10 0.11 -0.04 2.63 2.76 2jsxA15 MET 1 HG3 -0.05 -0.04 0.08 -0.04 2.56 2.51 2jsxA15 MET 1 HE3 -0.03 -0.01 0.05 -0.04 2.10 2.06 2jsxA15 HIS 2 H -0.24 0.03 0.10 -0.55 8.41 7.76 2jsxA15 HIS 2 HA -1.24 0.27 0.74 -0.75 4.63 3.64 2jsxA15 HIS 2 HB2 -0.32 -0.06 0.05 -0.04 3.26 2.89 2jsxA15 HIS 2 HB3 -0.49 0.03 0.03 -0.04 3.20 2.73 2jsxA15 HIS 2 HD2 -0.24 0.04 -0.02 -0.04 6.97 6.70 2jsxA15 HIS 2 HE1 -0.06 -0.01 -0.04 -0.04 7.75 7.59 2jsxA15 THR 3 H -0.36 -0.10 0.01 -0.55 8.28 7.28 2jsxA15 THR 3 HA -0.29 0.28 0.89 -0.75 4.39 4.51 2jsxA15 THR 3 HB -0.10 -0.04 0.04 -0.04 4.32 4.18 2jsxA15 THR 3 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2jsxA15 ASN 4 H -0.21 -0.13 -0.02 -0.55 8.53 7.63 2jsxA15 ASN 4 HA 0.11 0.18 0.90 -0.75 4.76 5.20 2jsxA15 ASN 4 HB2 -0.03 -0.02 0.18 -0.04 2.88 2.97 2jsxA15 ASN 4 HB3 0.04 0.04 0.04 -0.04 2.79 2.87 2jsxA15 ASN 4 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 2jsxA15 ASN 4 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2jsxA15 TRP 5 H 0.43 0.29 0.11 -0.55 7.97 8.25 2jsxA15 TRP 5 HA -0.04 0.13 0.57 -0.75 4.62 4.53 2jsxA15 TRP 5 HB2 -0.06 0.13 0.10 -0.04 3.23 3.37 2jsxA15 TRP 5 HB3 -0.07 0.42 -0.11 -0.04 3.23 3.43 2jsxA15 TRP 5 HD1 -0.01 -0.04 -0.31 -0.04 7.22 6.83 2jsxA15 TRP 5 HE1 0.01 -0.03 -0.14 -0.04 10.20 10.01 2jsxA15 TRP 5 HE3 -0.07 -0.02 -0.23 -0.04 7.59 7.23 2jsxA15 TRP 5 HZ2 0.03 -0.06 -0.02 -0.04 7.44 7.35 2jsxA15 TRP 5 HZ3 0.02 -0.03 -0.10 -0.04 7.13 6.97 2jsxA15 TRP 5 HH2 0.06 -0.03 -0.03 -0.04 7.19 7.15 2jsxA15 GLN 6 H 0.09 0.64 0.30 -0.55 8.47 8.95 2jsxA15 GLN 6 HA -0.07 0.10 0.95 -0.75 4.36 4.60 2jsxA15 GLN 6 HB2 -0.11 0.06 0.02 -0.04 2.15 2.08 2jsxA15 GLN 6 HB3 -0.28 -0.02 -0.03 -0.04 2.02 1.64 2jsxA15 GLN 6 HG2 0.05 0.00 -0.06 -0.04 2.40 2.36 2jsxA15 GLN 6 HG3 0.05 0.03 -0.11 -0.04 2.39 2.31 2jsxA15 GLN 6 HE21 0.02 0.59 0.11 -0.04 6.97 7.65 2jsxA15 GLN 6 HE22 0.01 -0.34 0.04 -0.04 7.69 7.36 2jsxA15 VAL 7 H -0.22 0.18 0.26 -0.55 8.24 7.92 2jsxA15 VAL 7 HA -0.40 0.43 1.21 -0.75 4.13 4.62 2jsxA15 VAL 7 HB -0.30 0.02 0.04 -0.04 2.12 1.85 2jsxA15 VAL 7 HG13 -0.64 0.01 -0.21 -0.04 0.97 0.08 2jsxA15 VAL 7 HG23 -0.09 -0.02 -0.07 -0.04 0.95 0.73 2jsxA15 CYS 8 H -0.24 0.63 0.41 -0.55 8.50 8.75 2jsxA15 CYS 8 HA -0.06 0.18 0.76 -0.75 4.58 4.71 2jsxA15 CYS 8 HB2 -0.09 0.03 -0.04 -0.04 2.97 2.83 2jsxA15 CYS 8 HB3 -0.36 0.02 -0.18 -0.04 2.97 2.41 2jsxA15 SER 9 H -0.03 0.57 0.37 -0.55 8.46 8.82 2jsxA15 SER 9 HA -0.06 0.30 1.17 -0.75 4.49 5.15 2jsxA15 SER 9 HB2 -0.03 0.01 0.03 -0.04 3.95 3.92 2jsxA15 SER 9 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 2jsxA15 LEU 10 H -0.04 0.60 0.34 -0.55 8.37 8.73 2jsxA15 LEU 10 HA -0.03 0.25 1.10 -0.75 4.35 4.91 2jsxA15 LEU 10 HB2 -0.03 -0.04 0.17 -0.04 1.64 1.70 2jsxA15 LEU 10 HB3 -0.03 -0.01 -0.12 -0.04 1.64 1.44 2jsxA15 LEU 10 HG -0.06 0.04 -0.30 -0.04 1.64 1.27 2jsxA15 LEU 10 HD13 -0.06 -0.00 -0.14 -0.04 0.93 0.69 2jsxA15 LEU 10 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.63 2jsxA15 VAL 11 H -0.02 0.78 0.25 -0.55 8.24 8.70 2jsxA15 VAL 11 HA -0.01 0.24 1.09 -0.75 4.13 4.69 2jsxA15 VAL 11 HB -0.01 -0.04 0.24 -0.04 2.12 2.27 2jsxA15 VAL 11 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.82 2jsxA15 VAL 11 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 2jsxA15 VAL 12 H -0.00 0.83 0.29 -0.55 8.24 8.80 2jsxA15 VAL 12 HA -0.00 0.18 0.95 -0.75 4.13 4.50 2jsxA15 VAL 12 HB 0.01 -0.09 0.15 -0.04 2.12 2.14 2jsxA15 VAL 12 HG13 0.01 0.00 -0.28 -0.04 0.97 0.66 2jsxA15 VAL 12 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 2jsxA15 GLN 13 H -0.00 0.85 0.47 -0.55 8.47 9.24 2jsxA15 GLN 13 HA 0.00 0.28 1.00 -0.75 4.36 4.89 2jsxA15 GLN 13 HB2 0.00 -0.11 0.34 -0.04 2.15 2.34 2jsxA15 GLN 13 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2jsxA15 GLN 13 HG2 0.00 0.05 0.00 -0.04 2.40 2.41 2jsxA15 GLN 13 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.34 2jsxA15 GLN 13 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 2jsxA15 GLN 13 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2jsxA15 ALA 14 H 0.00 0.75 0.33 -0.55 8.40 8.94 2jsxA15 ALA 14 HA 0.01 0.13 1.00 -0.75 4.34 4.73 2jsxA15 ALA 14 HB3 0.01 -0.00 -0.18 -0.04 1.41 1.20 2jsxA15 LYS 15 H 0.01 0.64 0.23 -0.55 8.42 8.74 2jsxA15 LYS 15 HA 0.00 0.07 0.67 -0.75 4.32 4.31 2jsxA15 LYS 15 HB2 0.00 0.03 0.22 -0.04 1.87 2.09 2jsxA15 LYS 15 HB3 0.00 -0.19 0.04 -0.04 1.79 1.61 2jsxA15 LYS 15 HG2 0.00 0.00 0.06 -0.04 1.46 1.48 2jsxA15 LYS 15 HG3 0.00 -0.00 0.08 -0.04 1.46 1.49 2jsxA15 LYS 15 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 2jsxA15 LYS 15 HD3 0.01 0.08 0.13 -0.04 1.68 1.86 2jsxA15 LYS 15 HE2 0.00 0.15 -0.07 -0.04 2.99 3.04 2jsxA15 LYS 15 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 2jsxA15 SER 16 H 0.00 0.26 0.28 -0.55 8.46 8.45 2jsxA15 SER 16 HA 0.00 0.07 0.32 -0.75 4.49 4.13 2jsxA15 SER 16 HB2 0.00 -0.06 0.09 -0.04 3.95 3.95 2jsxA15 SER 16 HB3 0.00 0.16 0.09 -0.04 3.93 4.14 2jsxA15 GLU 17 H 0.00 0.08 -0.29 -0.55 8.60 7.84 2jsxA15 GLU 17 HA 0.00 0.16 0.53 -0.75 4.29 4.23 2jsxA15 GLU 17 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 2jsxA15 GLU 17 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2jsxA15 GLU 17 HG2 0.00 -0.07 -0.00 -0.04 2.34 2.23 2jsxA15 GLU 17 HG3 0.00 0.04 -0.23 -0.04 2.34 2.10 2jsxA15 ARG 18 H 0.00 0.44 -0.39 -0.55 8.46 7.95 2jsxA15 ARG 18 HA -0.00 0.18 0.62 -0.75 4.34 4.38 2jsxA15 ARG 18 HB2 0.00 0.01 -0.05 -0.04 1.90 1.83 2jsxA15 ARG 18 HB3 0.00 0.11 0.09 -0.04 1.80 1.96 2jsxA15 ARG 18 HG2 0.00 -0.14 0.14 -0.04 1.67 1.63 2jsxA15 ARG 18 HG3 -0.00 0.02 0.07 -0.04 1.67 1.73 2jsxA15 ARG 18 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 2jsxA15 ARG 18 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 2jsxA15 ILE 19 H 0.00 0.28 -0.43 -0.55 8.25 7.55 2jsxA15 ILE 19 HA 0.00 0.06 0.14 -0.75 4.18 3.63 2jsxA15 ILE 19 HB -0.00 0.03 0.03 -0.04 1.89 1.91 2jsxA15 ILE 19 HG12 0.00 0.08 0.02 -0.04 1.49 1.55 2jsxA15 ILE 19 HG13 0.00 -0.00 0.06 -0.04 1.21 1.22 2jsxA15 ILE 19 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 2jsxA15 ILE 19 HD13 0.00 -0.01 -0.33 -0.04 0.88 0.51 2jsxA15 SER 20 H -0.00 0.17 -0.25 -0.55 8.46 7.84 2jsxA15 SER 20 HA -0.01 0.08 0.32 -0.75 4.49 4.13 2jsxA15 SER 20 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.95 2jsxA15 SER 20 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2jsxA15 ASP 21 H -0.01 0.15 -0.20 -0.55 8.40 7.80 2jsxA15 ASP 21 HA -0.02 0.08 0.37 -0.75 4.63 4.31 2jsxA15 ASP 21 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 2jsxA15 ASP 21 HB3 -0.00 0.13 0.17 -0.04 2.70 2.96 2jsxA15 ILE 22 H -0.00 0.54 -0.15 -0.55 8.25 8.09 2jsxA15 ILE 22 HA 0.00 0.03 0.28 -0.75 4.18 3.74 2jsxA15 ILE 22 HB 0.01 0.07 -0.04 -0.04 1.89 1.89 2jsxA15 ILE 22 HG12 0.01 -0.10 -0.07 -0.04 1.49 1.29 2jsxA15 ILE 22 HG13 0.00 0.20 0.01 -0.04 1.21 1.38 2jsxA15 ILE 22 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.71 2jsxA15 ILE 22 HD13 0.01 0.02 -0.16 -0.04 0.88 0.70 2jsxA15 SER 23 H -0.00 0.68 -0.18 -0.55 8.46 8.41 2jsxA15 SER 23 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 2jsxA15 SER 23 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 2jsxA15 SER 23 HB3 -0.01 0.11 0.10 -0.04 3.93 4.10 2jsxA15 THR 24 H -0.02 0.37 -0.45 -0.55 8.28 7.62 2jsxA15 THR 24 HA -0.04 0.04 0.22 -0.75 4.39 3.86 2jsxA15 THR 24 HB -0.04 0.15 0.12 -0.04 4.32 4.51 2jsxA15 THR 24 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.08 2jsxA15 GLN 25 H -0.05 0.27 -0.31 -0.55 8.47 7.84 2jsxA15 GLN 25 HA -0.21 0.07 0.45 -0.75 4.36 3.92 2jsxA15 GLN 25 HB2 -0.04 0.08 0.20 -0.04 2.15 2.35 2jsxA15 GLN 25 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.90 2jsxA15 GLN 25 HG2 -0.10 -0.00 0.02 -0.04 2.40 2.28 2jsxA15 GLN 25 HG3 -0.08 0.00 -0.02 -0.04 2.39 2.25 2jsxA15 GLN 25 HE21 -0.02 0.30 -0.28 -0.04 6.97 6.92 2jsxA15 GLN 25 HE22 -0.01 -0.13 -0.21 -0.04 7.69 7.30 2jsxA15 LEU 26 H -0.02 0.58 -0.07 -0.55 8.37 8.31 2jsxA15 LEU 26 HA 0.28 0.05 0.36 -0.75 4.35 4.30 2jsxA15 LEU 26 HB2 0.04 0.03 0.04 -0.04 1.64 1.70 2jsxA15 LEU 26 HB3 0.11 -0.06 -0.07 -0.04 1.64 1.58 2jsxA15 LEU 26 HG 0.05 0.35 -0.02 -0.04 1.64 1.98 2jsxA15 LEU 26 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 2jsxA15 LEU 26 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.95 2jsxA15 ASN 27 H -0.03 0.58 -0.16 -0.55 8.53 8.38 2jsxA15 ASN 27 HA 0.01 0.15 0.39 -0.75 4.76 4.56 2jsxA15 ASN 27 HB2 -0.01 -0.09 0.14 -0.04 2.88 2.89 2jsxA15 ASN 27 HB3 -0.03 0.08 0.07 -0.04 2.79 2.88 2jsxA15 ASN 27 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.98 2jsxA15 ASN 27 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 2jsxA15 ALA 28 H -0.18 0.15 -1.02 -0.55 8.40 6.79 2jsxA15 ALA 28 HA -0.07 0.15 0.91 -0.75 4.34 4.58 2jsxA15 ALA 28 HB3 -0.21 0.02 0.09 -0.04 1.41 1.27 2jsxA15 PHE 29 H -0.00 0.34 -0.07 -0.55 8.34 8.05 2jsxA15 PHE 29 HA -0.01 0.14 0.71 -0.75 4.62 4.71 2jsxA15 PHE 29 HB2 -0.02 0.24 0.22 -0.04 3.15 3.55 2jsxA15 PHE 29 HB3 -0.02 -0.13 0.03 -0.04 3.06 2.90 2jsxA15 PHE 29 HD2 -0.01 0.00 0.08 -0.04 7.28 7.31 2jsxA15 PHE 29 HE2 -0.01 -0.06 -0.10 -0.04 7.38 7.17 2jsxA15 PHE 29 HZ -0.01 0.03 -0.15 -0.04 7.32 7.15 2jsxA15 PRO 30 HA 0.07 0.09 0.23 -0.51 4.44 4.32 2jsxA15 PRO 30 HB2 0.05 -0.00 0.04 -0.04 2.28 2.33 2jsxA15 PRO 30 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 2jsxA15 PRO 30 HG2 0.07 -0.00 0.09 -0.04 2.03 2.15 2jsxA15 PRO 30 HG3 0.09 0.07 0.12 -0.04 2.03 2.27 2jsxA15 PRO 30 HD2 0.17 0.06 0.17 -0.04 3.68 4.04 2jsxA15 PRO 30 HD3 0.27 0.19 0.28 -0.04 3.65 4.36 2jsxA15 GLY 31 H 0.06 0.03 -0.34 -0.55 8.43 7.63 2jsxA15 GLY 31 HA2 0.02 0.20 0.87 -0.51 4.01 4.60 2jsxA15 GLY 31 HA3 -0.03 0.23 0.43 -0.51 4.01 4.13 2jsxA15 CYS 32 H 0.07 0.58 -0.10 -0.55 8.50 8.50 2jsxA15 CYS 32 HA -0.02 0.21 0.89 -0.75 4.58 4.91 2jsxA15 CYS 32 HB2 0.19 0.13 0.21 -0.04 2.97 3.46 2jsxA15 CYS 32 HB3 0.09 -0.04 -0.07 -0.04 2.97 2.91 2jsxA15 GLU 33 H -0.02 0.70 0.29 -0.55 8.60 9.03 2jsxA15 GLU 33 HA 0.01 0.20 0.94 -0.75 4.29 4.69 2jsxA15 GLU 33 HB2 0.01 0.07 -0.10 -0.04 2.09 2.02 2jsxA15 GLU 33 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 2jsxA15 GLU 33 HG2 0.00 0.04 -0.35 -0.04 2.34 2.00 2jsxA15 GLU 33 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2jsxA15 VAL 34 H 0.00 0.22 0.10 -0.55 8.24 8.01 2jsxA15 VAL 34 HA 0.00 0.14 0.79 -0.75 4.13 4.30 2jsxA15 VAL 34 HB 0.00 0.02 0.11 -0.04 2.12 2.21 2jsxA15 VAL 34 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.63 2jsxA15 VAL 34 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 2jsxA15 ALA 35 H -0.00 0.61 0.40 -0.55 8.40 8.86 2jsxA15 ALA 35 HA -0.00 0.16 0.69 -0.75 4.34 4.43 2jsxA15 ALA 35 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 2jsxA15 VAL 36 H -0.00 0.24 0.24 -0.55 8.24 8.16 2jsxA15 VAL 36 HA 0.00 0.22 0.96 -0.75 4.13 4.56 2jsxA15 VAL 36 HB -0.00 -0.07 0.15 -0.04 2.12 2.16 2jsxA15 VAL 36 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 2jsxA15 VAL 36 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 2jsxA15 SER 37 H 0.00 0.28 0.08 -0.55 8.46 8.27 2jsxA15 SER 37 HA 0.00 0.18 1.09 -0.75 4.49 5.00 2jsxA15 SER 37 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.87 2jsxA15 SER 37 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 2jsxA15 ASP 38 H 0.00 0.79 0.18 -0.55 8.40 8.82 2jsxA15 ASP 38 HA 0.00 0.19 1.08 -0.75 4.63 5.15 2jsxA15 ASP 38 HB2 0.00 0.03 -0.04 -0.04 2.71 2.66 2jsxA15 ASP 38 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 2jsxA15 ALA 39 H 0.00 0.28 0.01 -0.55 8.40 8.14 2jsxA15 ALA 39 HA 0.00 0.04 0.39 -0.75 4.34 4.01 2jsxA15 ALA 39 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 2jsxA15 PRO 40 HA 0.00 0.08 0.38 -0.51 4.44 4.39 2jsxA15 PRO 40 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 2jsxA15 PRO 40 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 2jsxA15 PRO 40 HG2 0.00 -0.05 -0.03 -0.04 2.03 1.90 2jsxA15 PRO 40 HG3 0.00 0.08 0.04 -0.04 2.03 2.12 2jsxA15 PRO 40 HD2 0.00 -0.07 0.06 -0.04 3.68 3.63 2jsxA15 PRO 40 HD3 0.00 0.16 0.11 -0.04 3.65 3.88 2jsxA15 SER 41 H 0.00 0.15 -0.34 -0.55 8.46 7.72 2jsxA15 SER 41 HA 0.00 0.15 0.63 -0.75 4.49 4.51 2jsxA15 SER 41 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 2jsxA15 SER 41 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2jsxA15 GLY 42 H 0.00 0.21 -0.15 -0.55 8.43 7.95 2jsxA15 GLY 42 HA2 0.00 -0.03 0.30 -0.51 4.01 3.77 2jsxA15 GLY 42 HA3 0.00 0.10 0.60 -0.51 4.01 4.20 2jsxA15 GLN 43 H 0.00 0.30 -0.01 -0.55 8.47 8.22 2jsxA15 GLN 43 HA 0.00 0.54 1.04 -0.75 4.36 5.19 2jsxA15 GLN 43 HB2 0.00 -0.09 0.02 -0.04 2.15 2.04 2jsxA15 GLN 43 HB3 0.00 -0.02 -0.10 -0.04 2.02 1.86 2jsxA15 GLN 43 HG2 0.00 0.03 -0.17 -0.04 2.40 2.22 2jsxA15 GLN 43 HG3 0.00 0.12 -0.46 -0.04 2.39 2.01 2jsxA15 GLN 43 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 2jsxA15 GLN 43 HE22 0.00 0.11 -0.04 -0.04 7.69 7.73 2jsxA15 LEU 44 H 0.00 0.62 0.33 -0.55 8.37 8.78 2jsxA15 LEU 44 HA 0.00 0.18 1.12 -0.75 4.35 4.90 2jsxA15 LEU 44 HB2 0.01 -0.02 0.02 -0.04 1.64 1.62 2jsxA15 LEU 44 HB3 0.01 0.04 -0.03 -0.04 1.64 1.61 2jsxA15 LEU 44 HG 0.00 -0.03 -0.30 -0.04 1.64 1.27 2jsxA15 LEU 44 HD13 0.01 0.00 -0.29 -0.04 0.93 0.60 2jsxA15 LEU 44 HD23 0.01 0.02 -0.15 -0.04 0.89 0.72 2jsxA15 ILE 45 H -0.00 0.88 0.40 -0.55 8.25 8.98 2jsxA15 ILE 45 HA -0.01 0.38 1.12 -0.75 4.18 4.92 2jsxA15 ILE 45 HB -0.00 -0.19 0.34 -0.04 1.89 2.00 2jsxA15 ILE 45 HG12 -0.00 -0.01 -0.05 -0.04 1.49 1.39 2jsxA15 ILE 45 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 2jsxA15 ILE 45 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2jsxA15 ILE 45 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 2jsxA15 VAL 46 H -0.01 0.70 0.37 -0.55 8.24 8.74 2jsxA15 VAL 46 HA -0.01 0.24 1.11 -0.75 4.13 4.72 2jsxA15 VAL 46 HB -0.01 -0.04 0.07 -0.04 2.12 2.09 2jsxA15 VAL 46 HG13 0.01 0.02 -0.37 -0.04 0.97 0.58 2jsxA15 VAL 46 HG23 0.02 0.01 -0.30 -0.04 0.95 0.63 2jsxA15 VAL 47 H -0.03 0.71 0.37 -0.55 8.24 8.75 2jsxA15 VAL 47 HA -0.07 0.21 1.17 -0.75 4.13 4.68 2jsxA15 VAL 47 HB -0.05 0.02 0.19 -0.04 2.12 2.23 2jsxA15 VAL 47 HG13 -0.11 0.01 -0.07 -0.04 0.97 0.76 2jsxA15 VAL 47 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.84 2jsxA15 VAL 48 H -0.13 0.78 0.41 -0.55 8.24 8.74 2jsxA15 VAL 48 HA -0.13 0.53 1.22 -0.75 4.13 5.00 2jsxA15 VAL 48 HB -0.16 -0.08 0.01 -0.04 2.12 1.86 2jsxA15 VAL 48 HG13 -0.13 -0.01 -0.33 -0.04 0.97 0.46 2jsxA15 VAL 48 HG23 -0.08 0.00 -0.29 -0.04 0.95 0.54 2jsxA15 GLU 49 H -0.24 0.76 0.36 -0.55 8.60 8.94 2jsxA15 GLU 49 HA -0.68 0.16 0.92 -0.75 4.29 3.94 2jsxA15 GLU 49 HB2 -0.51 0.04 0.16 -0.04 2.09 1.73 2jsxA15 GLU 49 HB3 -1.63 0.02 -0.07 -0.04 1.99 0.26 2jsxA15 GLU 49 HG2 -1.29 0.02 -0.05 -0.04 2.34 0.97 2jsxA15 GLU 49 HG3 -1.63 0.01 -0.08 -0.04 2.34 0.60 2jsxA15 ALA 50 H -0.36 0.69 0.29 -0.55 8.40 8.47 2jsxA15 ALA 50 HA 0.01 0.09 0.40 -0.75 4.34 4.08 2jsxA15 ALA 50 HB3 -0.09 -0.01 -0.12 -0.04 1.41 1.15 2jsxA15 GLU 51 H 0.05 0.07 0.10 -0.55 8.60 8.28 2jsxA15 GLU 51 HA 0.14 0.27 0.65 -0.75 4.29 4.60 2jsxA15 GLU 51 HB2 0.04 0.08 0.11 -0.04 2.09 2.29 2jsxA15 GLU 51 HB3 0.02 -0.20 0.24 -0.04 1.99 2.01 2jsxA15 GLU 51 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.29 2jsxA15 GLU 51 HG3 0.01 -0.08 -0.10 -0.04 2.34 2.13 2jsxA15 ASP 52 H 0.01 0.03 0.14 -0.55 8.40 8.03 2jsxA15 ASP 52 HA 0.01 0.25 0.57 -0.75 4.63 4.71 2jsxA15 ASP 52 HB2 -0.00 -0.06 0.12 -0.04 2.71 2.73 2jsxA15 ASP 52 HB3 0.00 -0.11 0.11 -0.04 2.70 2.66 2jsxA15 SER 53 H 0.00 0.21 0.19 -0.55 8.46 8.32 2jsxA15 SER 53 HA -0.03 0.18 0.30 -0.75 4.49 4.18 2jsxA15 SER 53 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2jsxA15 SER 53 HB3 0.03 0.06 0.05 -0.04 3.93 4.03 2jsxA15 GLU 54 H -0.00 0.09 -0.03 -0.55 8.60 8.11 2jsxA15 GLU 54 HA -0.01 0.14 0.39 -0.75 4.29 4.05 2jsxA15 GLU 54 HB2 -0.00 0.05 0.10 -0.04 2.09 2.20 2jsxA15 GLU 54 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2jsxA15 GLU 54 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.14 2jsxA15 GLU 54 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 2jsxA15 THR 55 H -0.02 -0.00 -0.32 -0.55 8.28 7.39 2jsxA15 THR 55 HA -0.02 0.09 0.34 -0.75 4.39 4.04 2jsxA15 THR 55 HB -0.02 0.10 0.07 -0.04 4.32 4.44 2jsxA15 THR 55 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 2jsxA15 LEU 56 H -0.05 0.50 -0.38 -0.55 8.37 7.90 2jsxA15 LEU 56 HA -0.10 0.04 0.25 -0.75 4.35 3.80 2jsxA15 LEU 56 HB2 -0.12 0.07 -0.07 -0.04 1.64 1.48 2jsxA15 LEU 56 HB3 -0.10 0.17 0.11 -0.04 1.64 1.78 2jsxA15 LEU 56 HG -0.16 -0.05 -0.31 -0.04 1.64 1.08 2jsxA15 LEU 56 HD13 -0.21 0.02 -0.23 -0.04 0.93 0.47 2jsxA15 LEU 56 HD23 -0.37 0.00 -0.22 -0.04 0.89 0.26 2jsxA15 ILE 57 H -0.05 0.53 -0.14 -0.55 8.25 8.04 2jsxA15 ILE 57 HA -0.06 0.02 0.27 -0.75 4.18 3.66 2jsxA15 ILE 57 HB -0.03 0.08 0.18 -0.04 1.89 2.09 2jsxA15 ILE 57 HG12 -0.01 -0.02 0.00 -0.04 1.49 1.42 2jsxA15 ILE 57 HG13 -0.02 0.31 0.10 -0.04 1.21 1.56 2jsxA15 ILE 57 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2jsxA15 ILE 57 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2jsxA15 GLN 58 H -0.05 0.66 -0.14 -0.55 8.47 8.40 2jsxA15 GLN 58 HA -0.05 0.01 0.34 -0.75 4.36 3.91 2jsxA15 GLN 58 HB2 -0.04 0.09 0.12 -0.04 2.15 2.27 2jsxA15 GLN 58 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 2jsxA15 GLN 58 HG2 -0.03 -0.03 0.00 -0.04 2.40 2.31 2jsxA15 GLN 58 HG3 -0.03 0.20 0.05 -0.04 2.39 2.57 2jsxA15 GLN 58 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.86 2jsxA15 GLN 58 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 2jsxA15 THR 59 H -0.08 0.54 -0.28 -0.55 8.28 7.91 2jsxA15 THR 59 HA -0.16 0.02 0.44 -0.75 4.39 3.94 2jsxA15 THR 59 HB -0.11 0.16 0.11 -0.04 4.32 4.43 2jsxA15 THR 59 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.96 2jsxA15 ILE 60 H -0.12 0.59 -0.15 -0.55 8.25 8.02 2jsxA15 ILE 60 HA -0.16 0.01 0.33 -0.75 4.18 3.61 2jsxA15 ILE 60 HB -0.08 0.14 0.10 -0.04 1.89 2.00 2jsxA15 ILE 60 HG12 -0.11 -0.05 -0.11 -0.04 1.49 1.17 2jsxA15 ILE 60 HG13 -0.12 0.26 -0.03 -0.04 1.21 1.29 2jsxA15 ILE 60 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.69 2jsxA15 ILE 60 HD13 -0.10 -0.03 -0.20 -0.04 0.88 0.51 2jsxA15 GLU 61 H -0.10 0.53 -0.21 -0.55 8.60 8.27 2jsxA15 GLU 61 HA -0.07 0.03 0.47 -0.75 4.29 3.97 2jsxA15 GLU 61 HB2 -0.07 0.12 0.13 -0.04 2.09 2.23 2jsxA15 GLU 61 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 2jsxA15 GLU 61 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.21 2jsxA15 GLU 61 HG3 -0.05 0.24 -0.03 -0.04 2.34 2.46 2jsxA15 SER 62 H -0.19 0.44 -0.31 -0.55 8.46 7.86 2jsxA15 SER 62 HA -0.12 0.03 0.39 -0.75 4.49 4.04 2jsxA15 SER 62 HB2 -0.18 0.03 0.14 -0.04 3.95 3.91 2jsxA15 SER 62 HB3 -0.58 0.18 0.16 -0.04 3.93 3.64 2jsxA15 VAL 63 H -0.41 0.42 -0.25 -0.55 8.24 7.45 2jsxA15 VAL 63 HA -0.23 0.03 0.39 -0.75 4.13 3.56 2jsxA15 VAL 63 HB -0.16 0.25 0.15 -0.04 2.12 2.33 2jsxA15 VAL 63 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 2jsxA15 VAL 63 HG23 -0.30 0.07 -0.02 -0.04 0.95 0.66 2jsxA15 ARG 64 H -0.11 0.47 -0.27 -0.55 8.46 8.00 2jsxA15 ARG 64 HA -0.02 -0.01 0.35 -0.75 4.34 3.91 2jsxA15 ARG 64 HB2 -0.05 0.09 0.14 -0.04 1.90 2.04 2jsxA15 ARG 64 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.79 2jsxA15 ARG 64 HG2 -0.03 -0.11 0.01 -0.04 1.67 1.50 2jsxA15 ARG 64 HG3 -0.05 0.12 0.01 -0.04 1.67 1.70 2jsxA15 ARG 64 HD2 -0.04 -0.01 -0.07 -0.04 3.22 3.05 2jsxA15 ARG 64 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2jsxA15 ASN 65 H -0.04 0.25 -0.78 -0.55 8.53 7.41 2jsxA15 ASN 65 HA 0.01 0.10 0.62 -0.75 4.76 4.73 2jsxA15 ASN 65 HB2 0.01 0.19 0.14 -0.04 2.88 3.17 2jsxA15 ASN 65 HB3 0.03 -0.12 0.13 -0.04 2.79 2.78 2jsxA15 ASN 65 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 2jsxA15 ASN 65 HD22 -0.02 -0.09 -0.14 -0.04 7.74 7.45 2jsxA15 VAL 66 H 0.05 0.37 -0.43 -0.55 8.24 7.68 2jsxA15 VAL 66 HA 0.07 0.05 0.73 -0.75 4.13 4.23 2jsxA15 VAL 66 HB 0.08 0.08 0.08 -0.04 2.12 2.32 2jsxA15 VAL 66 HG13 0.05 -0.11 -0.06 -0.04 0.97 0.80 2jsxA15 VAL 66 HG23 0.24 0.04 0.00 -0.04 0.95 1.20 2jsxA15 GLU 67 H 0.03 0.13 0.18 -0.55 8.60 8.40 2jsxA15 GLU 67 HA 0.02 0.19 0.19 -0.75 4.29 3.93 2jsxA15 GLU 67 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 2jsxA15 GLU 67 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2jsxA15 GLU 67 HG2 0.02 0.02 0.19 -0.04 2.34 2.54 2jsxA15 GLU 67 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 2jsxA15 GLY 68 H 0.02 0.03 -0.24 -0.55 8.43 7.69 2jsxA15 GLY 68 HA2 0.01 0.17 0.69 -0.51 4.01 4.37 2jsxA15 GLY 68 HA3 0.01 -0.07 0.27 -0.51 4.01 3.72 2jsxA15 VAL 69 H 0.02 0.40 -0.53 -0.55 8.24 7.59 2jsxA15 VAL 69 HA 0.01 0.01 0.73 -0.75 4.13 4.13 2jsxA15 VAL 69 HB 0.02 0.29 0.03 -0.04 2.12 2.41 2jsxA15 VAL 69 HG13 0.01 0.00 -0.30 -0.04 0.97 0.63 2jsxA15 VAL 69 HG23 0.04 -0.04 -0.14 -0.04 0.95 0.77 2jsxA15 LEU 70 H 0.01 0.58 0.36 -0.55 8.37 8.77 2jsxA15 LEU 70 HA 0.00 0.17 0.81 -0.75 4.35 4.58 2jsxA15 LEU 70 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 2jsxA15 LEU 70 HB3 0.00 -0.04 0.00 -0.04 1.64 1.56 2jsxA15 LEU 70 HG 0.00 -0.04 -0.19 -0.04 1.64 1.37 2jsxA15 LEU 70 HD13 0.00 -0.02 -0.19 -0.04 0.93 0.68 2jsxA15 LEU 70 HD23 0.00 0.02 -0.15 -0.04 0.89 0.73 2jsxA15 ALA 71 H 0.00 0.43 0.31 -0.55 8.40 8.59 2jsxA15 ALA 71 HA -0.00 0.19 0.89 -0.75 4.34 4.66 2jsxA15 ALA 71 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 2jsxA15 VAL 72 H -0.01 0.26 0.09 -0.55 8.24 8.03 2jsxA15 VAL 72 HA -0.01 0.20 1.01 -0.75 4.13 4.58 2jsxA15 VAL 72 HB -0.03 0.01 0.10 -0.04 2.12 2.17 2jsxA15 VAL 72 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.61 2jsxA15 VAL 72 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.68 2jsxA15 SER 73 H -0.01 0.79 0.20 -0.55 8.46 8.90 2jsxA15 SER 73 HA -0.01 0.12 0.84 -0.75 4.49 4.68 2jsxA15 SER 73 HB2 -0.01 0.00 0.25 -0.04 3.95 4.16 2jsxA15 SER 73 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 2jsxA15 LEU 74 H -0.02 0.20 0.17 -0.55 8.37 8.18 2jsxA15 LEU 74 HA -0.04 0.10 0.52 -0.75 4.35 4.18 2jsxA15 LEU 74 HB2 -0.03 0.06 0.08 -0.04 1.64 1.71 2jsxA15 LEU 74 HB3 -0.03 -0.01 0.19 -0.04 1.64 1.76 2jsxA15 LEU 74 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 2jsxA15 LEU 74 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2jsxA15 LEU 74 HD23 0.01 0.03 -0.26 -0.04 0.89 0.63 2jsxA15 VAL 75 H -0.04 0.81 0.42 -0.55 8.24 8.88 2jsxA15 VAL 75 HA -0.15 0.10 0.79 -0.75 4.13 4.12 2jsxA15 VAL 75 HB -0.03 -0.01 0.33 -0.04 2.12 2.37 2jsxA15 VAL 75 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 2jsxA15 VAL 75 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 2jsxA15 TYR 76 H -0.24 0.47 -0.05 -0.55 8.29 7.91 2jsxA15 TYR 76 HA -0.16 0.01 0.32 -0.75 4.56 3.97 2jsxA15 TYR 76 HB2 -0.10 0.14 0.22 -0.04 3.06 3.28 2jsxA15 TYR 76 HB3 -0.10 -0.05 -0.06 -0.04 2.98 2.72 2jsxA15 TYR 76 HD2 -0.05 -0.02 -0.01 -0.04 7.15 7.03 2jsxA15 TYR 76 HE2 -0.02 -0.05 -0.00 -0.04 6.85 6.74 2jsxA15 HIS 77 H -0.40 0.20 0.14 -0.55 8.41 7.81 2jsxA15 HIS 77 HA -0.12 0.22 1.01 -0.75 4.63 4.99 2jsxA15 HIS 77 HB2 -0.16 -0.01 0.08 -0.04 3.26 3.14 2jsxA15 HIS 77 HB3 -0.10 0.04 -0.04 -0.04 3.20 3.05 2jsxA15 HIS 77 HD2 -0.04 0.04 -0.01 -0.04 6.97 6.92 2jsxA15 HIS 77 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 2jsxA15 GLN 78 H -0.02 0.21 0.07 -0.55 8.47 8.18 2jsxA15 GLN 78 HA -0.15 0.15 0.66 -0.75 4.36 4.26 2jsxA15 GLN 78 HB2 -0.00 0.01 0.23 -0.04 2.15 2.35 2jsxA15 GLN 78 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2jsxA15 GLN 78 HG2 0.08 0.03 -0.05 -0.04 2.40 2.42 2jsxA15 GLN 78 HG3 0.04 0.03 0.01 -0.04 2.39 2.42 2jsxA15 GLN 78 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 2jsxA15 GLN 78 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2jsxA15 GLN 79 H -0.13 0.47 0.01 -0.55 8.47 8.28 2jsxA15 GLN 79 HA -0.04 0.16 0.86 -0.75 4.36 4.58 2jsxA15 GLN 79 HB2 -0.06 0.03 0.20 -0.04 2.15 2.27 2jsxA15 GLN 79 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.01 2jsxA15 GLN 79 HG2 -0.06 -0.02 -0.16 -0.04 2.40 2.12 2jsxA15 GLN 79 HG3 -0.06 0.01 0.00 -0.04 2.39 2.30 2jsxA15 GLN 79 HE21 -0.04 -0.09 -0.50 -0.04 6.97 6.30 2jsxA15 GLN 79 HE22 -0.06 0.02 -0.08 -0.04 7.69 7.54 2jsxA15 GLU 80 H -0.02 0.47 -0.05 -0.55 8.60 8.45 2jsxA15 GLU 80 HA -0.01 0.11 1.00 -0.75 4.29 4.64 2jsxA15 GLU 80 HB2 0.00 0.16 0.06 -0.04 2.09 2.27 2jsxA15 GLU 80 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.87 2jsxA15 GLU 80 HG2 -0.01 0.13 -0.07 -0.04 2.34 2.35 2jsxA15 GLU 80 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 2jsxA15 GLU 81 H -0.01 0.15 0.15 -0.55 8.60 8.35 2jsxA15 GLU 81 HA -0.01 0.15 0.59 -0.75 4.29 4.28 2jsxA15 GLU 81 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2jsxA15 GLU 81 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 2jsxA15 GLU 81 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.40 2jsxA15 GLU 81 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.24 2jsxA15 GLN 82 H -0.00 0.02 0.04 -0.55 8.47 7.98 2jsxA15 GLN 82 HA -0.00 0.25 0.85 -0.75 4.36 4.71 2jsxA15 GLN 82 HB2 -0.00 0.05 -0.10 -0.04 2.15 2.05 2jsxA15 GLN 82 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 2jsxA15 GLN 82 HG2 -0.01 0.03 -0.05 -0.04 2.40 2.34 2jsxA15 GLN 82 HG3 -0.00 0.02 -0.25 -0.04 2.39 2.12 2jsxA15 GLN 82 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 2jsxA15 GLN 82 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 2jsxA15 GLY 83 H 0.00 0.21 0.04 -0.55 8.43 8.14 2jsxA15 GLY 83 HA2 0.00 0.17 0.71 -0.51 4.01 4.39 2jsxA15 GLY 83 HA3 0.00 0.06 0.33 -0.51 4.01 3.90 2jsxA15 GLU 84 H 0.01 0.34 -0.04 -0.55 8.60 8.36 2jsxA15 GLU 84 HA 0.01 0.10 0.52 -0.75 4.29 4.16 2jsxA15 GLU 84 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 2jsxA15 GLU 84 HB3 0.02 0.01 0.18 -0.04 1.99 2.15 2jsxA15 GLU 84 HG2 0.01 0.03 -0.01 -0.04 2.34 2.32 2jsxA15 GLU 84 HG3 0.01 0.00 -0.01 -0.04 2.34 2.29 2jsxA15 GLU 85 H 0.01 0.60 -0.21 -0.55 8.60 8.45 2jsxA15 GLU 85 HA 0.01 0.16 0.75 -0.75 4.29 4.45 2jsxA15 GLU 85 HB2 0.01 -0.02 -0.15 -0.04 2.09 1.89 2jsxA15 GLU 85 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2jsxA15 GLU 85 HG2 0.01 0.03 -0.17 -0.04 2.34 2.17 2jsxA15 GLU 85 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 2jsxA15 THR 86 H 0.01 0.22 0.03 -0.55 8.28 7.99 2jsxA15 THR 86 HA 0.00 0.17 0.61 -0.75 4.39 4.42 2jsxA15 THR 86 HB 0.01 0.00 0.22 -0.04 4.32 4.51 2jsxA15 THR 86 HG23 0.01 0.02 0.09 -0.04 1.22 1.30 2jsxA15 PRO 87 HA 0.00 0.11 0.46 -0.51 4.44 4.50 2jsxA15 PRO 87 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 2jsxA15 PRO 87 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.03 2jsxA15 PRO 87 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.03 2jsxA15 PRO 87 HG3 0.00 -0.03 -0.02 -0.04 2.03 1.94 2jsxA15 PRO 87 HD2 -0.00 0.13 0.07 -0.04 3.68 3.84 2jsxA15 PRO 87 HD3 0.00 0.15 -0.15 -0.04 3.65 3.62 2jsxA15 ARG 88 H 0.01 0.09 -0.74 -0.55 8.46 7.27 2jsxA15 ARG 88 HA 0.02 0.15 0.91 -0.75 4.34 4.67 2jsxA15 ARG 88 HB2 0.02 0.00 -0.02 -0.04 1.90 1.86 2jsxA15 ARG 88 HB3 0.04 0.02 -0.14 -0.04 1.80 1.68 2jsxA15 ARG 88 HG2 0.00 0.02 -0.11 -0.04 1.67 1.55 2jsxA15 ARG 88 HG3 -0.00 -0.04 -0.26 -0.04 1.67 1.33 2jsxA15 ARG 88 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 2jsxA15 ARG 88 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 2jsxA15 SER 89 H 0.07 0.09 -0.05 -0.55 8.46 8.02 2jsxA15 SER 89 HA 0.05 0.20 0.71 -0.75 4.49 4.68 2jsxA15 SER 89 HB2 0.03 0.09 -0.12 -0.04 3.95 3.91 2jsxA15 SER 89 HB3 0.06 -0.06 0.15 -0.04 3.93 4.04 2jsxA15 HIS 90 H 0.13 0.30 0.17 -0.55 8.41 8.46 2jsxA15 HIS 90 HA -0.00 0.14 0.85 -0.75 4.63 4.85 2jsxA15 HIS 90 HB2 -0.04 0.03 -0.21 -0.04 3.26 3.00 2jsxA15 HIS 90 HB3 -0.03 0.00 0.07 -0.04 3.20 3.20 2jsxA15 HIS 90 HD2 -0.16 0.03 -0.30 -0.04 6.97 6.49 2jsxA15 HIS 90 HE1 -0.10 -0.00 0.05 -0.04 7.75 7.66 2jsxA15 HIS 91 H 0.04 0.18 0.12 -0.55 8.41 8.21 2jsxA15 HIS 91 HA 0.03 0.14 0.41 -0.75 4.63 4.46 2jsxA15 HIS 91 HB2 0.04 0.09 0.00 -0.04 3.26 3.36 2jsxA15 HIS 91 HB3 0.07 -0.09 0.04 -0.04 3.20 3.18 2jsxA15 HIS 91 HD2 -0.00 0.04 0.07 -0.04 6.97 7.03 2jsxA15 HIS 91 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 2jsxA15 HIS 92 H 0.32 0.06 0.13 -0.55 8.41 8.38 2jsxA15 HIS 92 HA -0.15 0.10 0.63 -0.75 4.63 4.45 2jsxA15 HIS 92 HB2 0.00 0.07 0.05 -0.04 3.26 3.34 2jsxA15 HIS 92 HB3 0.03 0.01 0.11 -0.04 3.20 3.30 2jsxA15 HIS 92 HD2 -0.04 -0.13 0.08 -0.04 6.97 6.84 2jsxA15 HIS 92 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.67 2jsxA15 HIS 93 H -0.01 0.10 0.15 -0.55 8.41 8.10 2jsxA15 HIS 93 HA -0.11 0.07 0.32 -0.75 4.63 4.15 2jsxA15 HIS 93 HB2 -0.43 -0.03 0.11 -0.04 3.26 2.86 2jsxA15 HIS 93 HB3 -0.46 0.06 -0.08 -0.04 3.20 2.68 2jsxA15 HIS 93 HD2 0.02 -0.04 0.09 -0.04 6.97 7.00 2jsxA15 HIS 93 HE1 -0.03 -0.00 0.00 -0.04 7.75 7.68 2jsxA15 HIS 94 H -0.00 0.17 0.18 -0.55 8.41 8.21 2jsxA15 HIS 94 HA -0.20 0.09 0.76 -0.75 4.63 4.52 2jsxA15 HIS 94 HB2 -0.36 0.05 0.12 -0.04 3.26 3.03 2jsxA15 HIS 94 HB3 0.02 -0.01 0.20 -0.04 3.20 3.36 2jsxA15 HIS 94 HD2 0.02 -0.02 -0.11 -0.04 6.97 6.81 2jsxA15 HIS 94 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 2jsxA15 HIS 95 H -0.22 0.25 0.05 -0.55 8.41 7.94 2jsxA15 HIS 95 HA -0.04 0.23 0.61 -0.75 4.63 4.68 2jsxA15 HIS 95 HB2 -0.08 0.01 0.07 -0.04 3.26 3.22 2jsxA15 HIS 95 HB3 -0.05 0.01 0.04 -0.04 3.20 3.16 2jsxA15 HIS 95 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 2jsxA15 HIS 95 HE1 -0.15 -0.01 -0.03 -0.04 7.75 7.51