============================================================================= 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 86.715 15.526 0.477 -99.200 -91.000 TRP 5 1.040 76.136 14.070 -2.114 -99.200 -91.000 TRP6 5 1.020 74.511 14.123 -0.435 -99.200 -91.000 PHE 29 1.000 69.198 1.593 8.630 -99.200 -91.000 TYR 76 0.840 78.047 1.175 -10.218 -99.200 -91.000 HIS 77 0.900 76.005 -7.201 -8.297 -99.200 -91.000 HIS 90 0.900 111.604 -11.087 -14.966 -99.200 -91.000 HIS 91 0.900 111.626 -5.839 -8.883 -99.200 -91.000 HIS 92 0.900 118.950 -6.297 -9.320 -99.200 -91.000 HIS 93 0.900 115.954 -6.983 -17.553 -99.200 -91.000 HIS 94 0.900 117.625 -13.932 -13.228 -99.200 -91.000 HIS 95 0.900 120.591 -16.037 -18.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA4 MET 1 HA 0.05 -0.12 0.21 -0.75 4.52 3.91 2jsxA4 MET 1 HB2 -0.03 -0.01 0.01 -0.04 2.15 2.07 2jsxA4 MET 1 HB3 -0.03 0.06 -0.13 -0.04 2.03 1.89 2jsxA4 MET 1 HG2 -0.02 0.01 -0.00 -0.04 2.63 2.57 2jsxA4 MET 1 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.52 2jsxA4 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2jsxA4 HIS 2 H 0.21 0.07 0.07 -0.55 8.41 8.22 2jsxA4 HIS 2 HA -0.04 0.09 0.55 -0.75 4.63 4.48 2jsxA4 HIS 2 HB2 -0.04 -0.02 0.14 -0.04 3.26 3.30 2jsxA4 HIS 2 HB3 -0.03 -0.05 0.04 -0.04 3.20 3.12 2jsxA4 HIS 2 HD2 -0.02 -0.01 0.04 -0.04 6.97 6.94 2jsxA4 HIS 2 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 2jsxA4 THR 3 H -0.04 0.23 0.09 -0.55 8.28 8.01 2jsxA4 THR 3 HA -0.28 0.06 0.31 -0.75 4.39 3.73 2jsxA4 THR 3 HB -0.10 0.03 0.13 -0.04 4.32 4.34 2jsxA4 THR 3 HG23 -0.30 -0.01 0.08 -0.04 1.22 0.95 2jsxA4 ASN 4 H 0.02 0.14 -0.11 -0.55 8.53 8.03 2jsxA4 ASN 4 HA 0.15 0.26 0.89 -0.75 4.76 5.31 2jsxA4 ASN 4 HB2 0.07 -0.05 0.14 -0.04 2.88 3.00 2jsxA4 ASN 4 HB3 0.07 0.05 0.19 -0.04 2.79 3.06 2jsxA4 ASN 4 HD21 0.05 0.03 0.05 -0.04 7.03 7.11 2jsxA4 ASN 4 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2jsxA4 TRP 5 H 0.31 0.08 -0.24 -0.55 7.97 7.57 2jsxA4 TRP 5 HA 0.01 0.16 0.55 -0.75 4.62 4.58 2jsxA4 TRP 5 HB2 -0.00 0.09 -0.36 -0.04 3.23 2.92 2jsxA4 TRP 5 HB3 0.01 -0.13 -0.22 -0.04 3.23 2.85 2jsxA4 TRP 5 HD1 0.00 -0.05 -0.08 -0.04 7.22 7.05 2jsxA4 TRP 5 HE1 0.00 0.03 -0.08 -0.04 10.20 10.11 2jsxA4 TRP 5 HE3 0.00 -0.08 -0.35 -0.04 7.59 7.12 2jsxA4 TRP 5 HZ2 0.00 0.01 -0.06 -0.04 7.44 7.35 2jsxA4 TRP 5 HZ3 0.01 0.04 -0.10 -0.04 7.13 7.04 2jsxA4 TRP 5 HH2 0.01 0.02 -0.06 -0.04 7.19 7.11 2jsxA4 GLN 6 H 0.15 0.58 0.27 -0.55 8.47 8.92 2jsxA4 GLN 6 HA -0.04 0.15 0.82 -0.75 4.36 4.54 2jsxA4 GLN 6 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.09 2jsxA4 GLN 6 HB3 -0.08 0.03 0.01 -0.04 2.02 1.93 2jsxA4 GLN 6 HG2 -0.03 -0.05 0.00 -0.04 2.40 2.28 2jsxA4 GLN 6 HG3 -0.01 0.07 -0.02 -0.04 2.39 2.39 2jsxA4 GLN 6 HE21 0.09 0.12 -0.10 -0.04 6.97 7.04 2jsxA4 GLN 6 HE22 0.10 0.18 0.17 -0.04 7.69 8.09 2jsxA4 VAL 7 H -0.15 0.20 0.21 -0.55 8.24 7.95 2jsxA4 VAL 7 HA -0.23 0.54 1.18 -0.75 4.13 4.87 2jsxA4 VAL 7 HB -0.25 0.01 0.01 -0.04 2.12 1.85 2jsxA4 VAL 7 HG13 -0.59 0.01 -0.22 -0.04 0.97 0.12 2jsxA4 VAL 7 HG23 -0.16 -0.01 -0.02 -0.04 0.95 0.72 2jsxA4 CYS 8 H -0.12 0.59 0.36 -0.55 8.50 8.78 2jsxA4 CYS 8 HA -0.07 0.13 0.65 -0.75 4.58 4.54 2jsxA4 CYS 8 HB2 -0.01 -0.02 0.11 -0.04 2.97 3.01 2jsxA4 CYS 8 HB3 -0.08 0.07 -0.09 -0.04 2.97 2.82 2jsxA4 SER 9 H -0.01 0.14 0.21 -0.55 8.46 8.26 2jsxA4 SER 9 HA -0.03 0.44 1.25 -0.75 4.49 5.40 2jsxA4 SER 9 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 2jsxA4 SER 9 HB3 0.00 -0.03 0.11 -0.04 3.93 3.96 2jsxA4 LEU 10 H -0.00 0.60 0.40 -0.55 8.37 8.83 2jsxA4 LEU 10 HA 0.01 0.20 1.02 -0.75 4.35 4.83 2jsxA4 LEU 10 HB2 0.00 -0.06 0.13 -0.04 1.64 1.68 2jsxA4 LEU 10 HB3 0.01 0.03 -0.11 -0.04 1.64 1.52 2jsxA4 LEU 10 HG -0.01 -0.02 -0.38 -0.04 1.64 1.19 2jsxA4 LEU 10 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 2jsxA4 LEU 10 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 2jsxA4 VAL 11 H 0.01 0.79 0.25 -0.55 8.24 8.74 2jsxA4 VAL 11 HA 0.01 0.19 1.05 -0.75 4.13 4.62 2jsxA4 VAL 11 HB 0.00 -0.03 0.21 -0.04 2.12 2.27 2jsxA4 VAL 11 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.79 2jsxA4 VAL 11 HG23 0.00 0.00 -0.07 -0.04 0.95 0.84 2jsxA4 VAL 12 H 0.01 0.84 0.28 -0.55 8.24 8.81 2jsxA4 VAL 12 HA 0.01 0.17 0.99 -0.75 4.13 4.55 2jsxA4 VAL 12 HB 0.02 -0.03 0.23 -0.04 2.12 2.30 2jsxA4 VAL 12 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 2jsxA4 VAL 12 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 2jsxA4 GLN 13 H 0.01 0.88 0.39 -0.55 8.47 9.20 2jsxA4 GLN 13 HA 0.00 0.15 0.79 -0.75 4.36 4.55 2jsxA4 GLN 13 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 2jsxA4 GLN 13 HB3 0.00 -0.11 0.34 -0.04 2.02 2.22 2jsxA4 GLN 13 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.32 2jsxA4 GLN 13 HG3 0.00 0.01 -0.11 -0.04 2.39 2.25 2jsxA4 GLN 13 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 2jsxA4 GLN 13 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.55 2jsxA4 ALA 14 H 0.01 0.89 0.37 -0.55 8.40 9.12 2jsxA4 ALA 14 HA 0.01 0.00 1.06 -0.75 4.34 4.66 2jsxA4 ALA 14 HB3 0.01 0.02 -0.13 -0.04 1.41 1.27 2jsxA4 LYS 15 H 0.01 0.70 0.27 -0.55 8.42 8.85 2jsxA4 LYS 15 HA 0.00 0.04 0.55 -0.75 4.32 4.17 2jsxA4 LYS 15 HB2 0.01 0.08 0.21 -0.04 1.87 2.13 2jsxA4 LYS 15 HB3 0.01 -0.18 0.01 -0.04 1.79 1.58 2jsxA4 LYS 15 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 2jsxA4 LYS 15 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 2jsxA4 LYS 15 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2jsxA4 LYS 15 HD3 0.01 0.23 0.13 -0.04 1.68 2.01 2jsxA4 LYS 15 HE2 0.01 0.04 -0.10 -0.04 2.99 2.90 2jsxA4 LYS 15 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2jsxA4 SER 16 H 0.00 0.26 0.30 -0.55 8.46 8.48 2jsxA4 SER 16 HA 0.00 0.08 0.42 -0.75 4.49 4.24 2jsxA4 SER 16 HB2 0.00 0.17 0.06 -0.04 3.95 4.14 2jsxA4 SER 16 HB3 0.00 -0.09 0.14 -0.04 3.93 3.94 2jsxA4 GLU 17 H 0.00 0.09 -0.20 -0.55 8.60 7.94 2jsxA4 GLU 17 HA 0.00 0.10 0.33 -0.75 4.29 3.97 2jsxA4 GLU 17 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 2jsxA4 GLU 17 HB3 0.00 0.02 0.08 -0.04 1.99 2.06 2jsxA4 GLU 17 HG2 0.00 -0.12 0.01 -0.04 2.34 2.19 2jsxA4 GLU 17 HG3 0.00 0.06 -0.17 -0.04 2.34 2.19 2jsxA4 ARG 18 H 0.00 0.51 -0.56 -0.55 8.46 7.86 2jsxA4 ARG 18 HA 0.00 0.21 0.84 -0.75 4.34 4.64 2jsxA4 ARG 18 HB2 0.00 -0.03 -0.12 -0.04 1.90 1.71 2jsxA4 ARG 18 HB3 0.01 0.09 0.04 -0.04 1.80 1.90 2jsxA4 ARG 18 HG2 0.01 -0.10 0.10 -0.04 1.67 1.64 2jsxA4 ARG 18 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 2jsxA4 ARG 18 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2jsxA4 ARG 18 HD3 0.01 0.02 0.09 -0.04 3.22 3.30 2jsxA4 ILE 19 H 0.00 0.34 -0.21 -0.55 8.25 7.83 2jsxA4 ILE 19 HA 0.01 0.05 0.19 -0.75 4.18 3.68 2jsxA4 ILE 19 HB 0.00 0.09 0.12 -0.04 1.89 2.06 2jsxA4 ILE 19 HG12 0.00 0.15 0.07 -0.04 1.49 1.67 2jsxA4 ILE 19 HG13 0.00 -0.01 0.03 -0.04 1.21 1.20 2jsxA4 ILE 19 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.64 2jsxA4 ILE 19 HD13 0.01 0.02 -0.28 -0.04 0.88 0.58 2jsxA4 SER 20 H 0.00 0.19 -0.20 -0.55 8.46 7.90 2jsxA4 SER 20 HA -0.00 0.07 0.26 -0.75 4.49 4.07 2jsxA4 SER 20 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2jsxA4 SER 20 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 2jsxA4 ASP 21 H -0.00 0.17 -0.29 -0.55 8.40 7.73 2jsxA4 ASP 21 HA -0.01 0.10 0.40 -0.75 4.63 4.37 2jsxA4 ASP 21 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.71 2jsxA4 ASP 21 HB3 -0.00 0.10 0.11 -0.04 2.70 2.88 2jsxA4 ILE 22 H 0.00 0.59 -0.06 -0.55 8.25 8.23 2jsxA4 ILE 22 HA 0.01 0.05 0.36 -0.75 4.18 3.85 2jsxA4 ILE 22 HB 0.01 0.06 -0.02 -0.04 1.89 1.90 2jsxA4 ILE 22 HG12 0.02 -0.00 -0.16 -0.04 1.49 1.31 2jsxA4 ILE 22 HG13 0.01 0.16 -0.02 -0.04 1.21 1.32 2jsxA4 ILE 22 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.70 2jsxA4 ILE 22 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.57 2jsxA4 SER 23 H 0.00 0.70 -0.22 -0.55 8.46 8.40 2jsxA4 SER 23 HA 0.01 -0.01 0.33 -0.75 4.49 4.06 2jsxA4 SER 23 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 2jsxA4 SER 23 HB3 -0.00 0.14 0.08 -0.04 3.93 4.11 2jsxA4 THR 24 H -0.02 0.29 -0.48 -0.55 8.28 7.53 2jsxA4 THR 24 HA -0.03 0.04 0.25 -0.75 4.39 3.89 2jsxA4 THR 24 HB -0.03 0.14 0.15 -0.04 4.32 4.54 2jsxA4 THR 24 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.10 2jsxA4 GLN 25 H -0.04 0.31 -0.31 -0.55 8.47 7.88 2jsxA4 GLN 25 HA -0.19 0.05 0.42 -0.75 4.36 3.89 2jsxA4 GLN 25 HB2 -0.02 0.10 0.22 -0.04 2.15 2.41 2jsxA4 GLN 25 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.88 2jsxA4 GLN 25 HG2 -0.08 -0.03 -0.00 -0.04 2.40 2.26 2jsxA4 GLN 25 HG3 -0.04 0.06 -0.01 -0.04 2.39 2.36 2jsxA4 GLN 25 HE21 -0.01 0.08 -0.39 -0.04 6.97 6.61 2jsxA4 GLN 25 HE22 0.01 -0.00 -0.13 -0.04 7.69 7.53 2jsxA4 LEU 26 H -0.00 0.64 -0.04 -0.55 8.37 8.43 2jsxA4 LEU 26 HA 0.29 0.05 0.40 -0.75 4.35 4.34 2jsxA4 LEU 26 HB2 0.05 0.00 0.02 -0.04 1.64 1.68 2jsxA4 LEU 26 HB3 0.13 -0.07 -0.06 -0.04 1.64 1.60 2jsxA4 LEU 26 HG 0.07 0.33 -0.02 -0.04 1.64 1.99 2jsxA4 LEU 26 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.75 2jsxA4 LEU 26 HD23 0.20 -0.01 -0.05 -0.04 0.89 1.00 2jsxA4 ASN 27 H -0.03 0.52 -0.24 -0.55 8.53 8.23 2jsxA4 ASN 27 HA 0.02 0.21 0.43 -0.75 4.76 4.66 2jsxA4 ASN 27 HB2 -0.03 0.13 0.11 -0.04 2.88 3.05 2jsxA4 ASN 27 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.84 2jsxA4 ASN 27 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2jsxA4 ASN 27 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 2jsxA4 ALA 28 H -0.23 0.20 -0.94 -0.55 8.40 6.87 2jsxA4 ALA 28 HA -0.10 0.07 0.68 -0.75 4.34 4.23 2jsxA4 ALA 28 HB3 -0.30 0.04 0.10 -0.04 1.41 1.21 2jsxA4 PHE 29 H -0.15 0.33 -0.11 -0.55 8.34 7.86 2jsxA4 PHE 29 HA 0.01 0.07 0.50 -0.75 4.62 4.45 2jsxA4 PHE 29 HB2 0.01 0.04 0.08 -0.04 3.15 3.23 2jsxA4 PHE 29 HB3 0.01 -0.02 0.02 -0.04 3.06 3.03 2jsxA4 PHE 29 HD2 0.01 0.03 0.04 -0.04 7.28 7.32 2jsxA4 PHE 29 HE2 0.01 -0.06 -0.15 -0.04 7.38 7.13 2jsxA4 PHE 29 HZ 0.00 -0.01 -0.15 -0.04 7.32 7.13 2jsxA4 PRO 30 HA 0.09 0.08 0.42 -0.51 4.44 4.52 2jsxA4 PRO 30 HB2 0.08 -0.04 0.15 -0.04 2.28 2.43 2jsxA4 PRO 30 HB3 0.07 0.02 0.12 -0.04 2.02 2.18 2jsxA4 PRO 30 HG2 0.08 -0.03 0.13 -0.04 2.03 2.17 2jsxA4 PRO 30 HG3 0.07 0.09 0.13 -0.04 2.03 2.28 2jsxA4 PRO 30 HD2 0.16 0.04 0.19 -0.04 3.68 4.03 2jsxA4 PRO 30 HD3 0.18 0.19 0.29 -0.04 3.65 4.27 2jsxA4 GLY 31 H 0.10 0.25 0.24 -0.55 8.43 8.46 2jsxA4 GLY 31 HA2 0.12 -0.02 0.42 -0.51 4.01 4.02 2jsxA4 GLY 31 HA3 0.09 0.23 0.91 -0.51 4.01 4.73 2jsxA4 CYS 32 H 0.10 0.45 -0.18 -0.55 8.50 8.33 2jsxA4 CYS 32 HA 0.04 0.09 0.82 -0.75 4.58 4.77 2jsxA4 CYS 32 HB2 0.10 -0.08 -0.17 -0.04 2.97 2.79 2jsxA4 CYS 32 HB3 0.23 0.19 0.10 -0.04 2.97 3.45 2jsxA4 GLU 33 H 0.01 0.45 0.19 -0.55 8.60 8.71 2jsxA4 GLU 33 HA 0.03 0.16 0.70 -0.75 4.29 4.43 2jsxA4 GLU 33 HB2 0.02 0.06 -0.22 -0.04 2.09 1.91 2jsxA4 GLU 33 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.92 2jsxA4 GLU 33 HG2 0.01 0.09 -0.22 -0.04 2.34 2.17 2jsxA4 GLU 33 HG3 0.02 0.04 0.09 -0.04 2.34 2.44 2jsxA4 VAL 34 H 0.02 0.22 0.06 -0.55 8.24 7.98 2jsxA4 VAL 34 HA 0.01 0.11 0.72 -0.75 4.13 4.21 2jsxA4 VAL 34 HB 0.01 0.02 0.10 -0.04 2.12 2.21 2jsxA4 VAL 34 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 2jsxA4 VAL 34 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.89 2jsxA4 ALA 35 H -0.00 0.55 0.42 -0.55 8.40 8.82 2jsxA4 ALA 35 HA -0.00 0.14 0.63 -0.75 4.34 4.35 2jsxA4 ALA 35 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.40 2jsxA4 VAL 36 H -0.00 0.27 0.24 -0.55 8.24 8.20 2jsxA4 VAL 36 HA -0.00 0.22 0.96 -0.75 4.13 4.55 2jsxA4 VAL 36 HB -0.00 -0.07 0.11 -0.04 2.12 2.12 2jsxA4 VAL 36 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.82 2jsxA4 VAL 36 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 2jsxA4 SER 37 H 0.00 0.26 0.10 -0.55 8.46 8.28 2jsxA4 SER 37 HA 0.00 0.19 1.08 -0.75 4.49 5.01 2jsxA4 SER 37 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.86 2jsxA4 SER 37 HB3 0.00 0.06 -0.13 -0.04 3.93 3.82 2jsxA4 ASP 38 H 0.00 0.73 0.17 -0.55 8.40 8.75 2jsxA4 ASP 38 HA 0.00 0.21 1.11 -0.75 4.63 5.19 2jsxA4 ASP 38 HB2 0.00 0.03 0.02 -0.04 2.71 2.72 2jsxA4 ASP 38 HB3 0.00 0.00 0.25 -0.04 2.70 2.92 2jsxA4 ALA 39 H 0.00 0.30 -0.05 -0.55 8.40 8.10 2jsxA4 ALA 39 HA 0.00 0.05 0.37 -0.75 4.34 4.00 2jsxA4 ALA 39 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2jsxA4 PRO 40 HA 0.00 0.07 0.36 -0.51 4.44 4.36 2jsxA4 PRO 40 HB2 0.00 0.07 -0.04 -0.04 2.28 2.27 2jsxA4 PRO 40 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2jsxA4 PRO 40 HG2 0.00 -0.09 -0.02 -0.04 2.03 1.89 2jsxA4 PRO 40 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 2jsxA4 PRO 40 HD2 0.00 -0.08 0.04 -0.04 3.68 3.60 2jsxA4 PRO 40 HD3 0.00 0.17 0.10 -0.04 3.65 3.88 2jsxA4 SER 41 H 0.00 0.11 -0.25 -0.55 8.46 7.77 2jsxA4 SER 41 HA 0.00 0.16 0.61 -0.75 4.49 4.51 2jsxA4 SER 41 HB2 0.00 0.03 0.04 -0.04 3.95 3.97 2jsxA4 SER 41 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2jsxA4 GLY 42 H 0.00 0.26 -0.03 -0.55 8.43 8.12 2jsxA4 GLY 42 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 2jsxA4 GLY 42 HA3 0.00 0.22 0.89 -0.51 4.01 4.61 2jsxA4 GLN 43 H 0.00 0.19 0.13 -0.55 8.47 8.24 2jsxA4 GLN 43 HA 0.01 0.41 1.07 -0.75 4.36 5.09 2jsxA4 GLN 43 HB2 0.00 -0.08 0.09 -0.04 2.15 2.13 2jsxA4 GLN 43 HB3 0.00 0.00 -0.10 -0.04 2.02 1.88 2jsxA4 GLN 43 HG2 0.00 0.04 -0.16 -0.04 2.40 2.24 2jsxA4 GLN 43 HG3 0.00 0.00 -0.35 -0.04 2.39 2.01 2jsxA4 GLN 43 HE21 0.00 -0.02 -0.09 -0.04 6.97 6.83 2jsxA4 GLN 43 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.60 2jsxA4 LEU 44 H 0.01 0.83 0.34 -0.55 8.37 9.00 2jsxA4 LEU 44 HA 0.01 0.14 1.08 -0.75 4.35 4.83 2jsxA4 LEU 44 HB2 0.02 0.01 0.12 -0.04 1.64 1.74 2jsxA4 LEU 44 HB3 0.01 0.02 -0.05 -0.04 1.64 1.59 2jsxA4 LEU 44 HG 0.01 0.01 -0.34 -0.04 1.64 1.28 2jsxA4 LEU 44 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 2jsxA4 LEU 44 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 2jsxA4 ILE 45 H 0.00 0.81 0.36 -0.55 8.25 8.87 2jsxA4 ILE 45 HA 0.00 0.36 1.15 -0.75 4.18 4.93 2jsxA4 ILE 45 HB -0.00 -0.11 0.32 -0.04 1.89 2.05 2jsxA4 ILE 45 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.31 2jsxA4 ILE 45 HG13 -0.00 -0.01 -0.01 -0.04 1.21 1.15 2jsxA4 ILE 45 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.77 2jsxA4 ILE 45 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 2jsxA4 VAL 46 H 0.00 0.65 0.41 -0.55 8.24 8.75 2jsxA4 VAL 46 HA 0.00 0.19 1.13 -0.75 4.13 4.70 2jsxA4 VAL 46 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 2jsxA4 VAL 46 HG13 0.02 0.01 -0.33 -0.04 0.97 0.62 2jsxA4 VAL 46 HG23 0.03 -0.00 -0.28 -0.04 0.95 0.65 2jsxA4 VAL 47 H -0.02 0.78 0.39 -0.55 8.24 8.84 2jsxA4 VAL 47 HA -0.05 0.29 1.21 -0.75 4.13 4.82 2jsxA4 VAL 47 HB -0.07 0.03 0.17 -0.04 2.12 2.21 2jsxA4 VAL 47 HG13 -0.14 0.00 -0.15 -0.04 0.97 0.64 2jsxA4 VAL 47 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.76 2jsxA4 VAL 48 H -0.07 0.70 0.32 -0.55 8.24 8.64 2jsxA4 VAL 48 HA -0.05 0.41 1.12 -0.75 4.13 4.86 2jsxA4 VAL 48 HB -0.05 -0.09 0.08 -0.04 2.12 2.01 2jsxA4 VAL 48 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.71 2jsxA4 VAL 48 HG23 -0.02 -0.00 -0.22 -0.04 0.95 0.67 2jsxA4 GLU 49 H -0.08 0.89 0.35 -0.55 8.60 9.22 2jsxA4 GLU 49 HA -0.38 0.26 0.96 -0.75 4.29 4.38 2jsxA4 GLU 49 HB2 -0.23 0.04 0.15 -0.04 2.09 2.00 2jsxA4 GLU 49 HB3 -1.30 -0.06 -0.06 -0.04 1.99 0.52 2jsxA4 GLU 49 HG2 -1.20 0.00 -0.11 -0.04 2.34 0.99 2jsxA4 GLU 49 HG3 -0.42 -0.03 -0.40 -0.04 2.34 1.45 2jsxA4 ALA 50 H 0.01 0.68 0.19 -0.55 8.40 8.72 2jsxA4 ALA 50 HA 0.25 0.13 0.60 -0.75 4.34 4.56 2jsxA4 ALA 50 HB3 0.06 0.02 -0.17 -0.04 1.41 1.28 2jsxA4 GLU 51 H 0.18 0.20 0.11 -0.55 8.60 8.54 2jsxA4 GLU 51 HA 0.22 0.02 0.36 -0.75 4.29 4.13 2jsxA4 GLU 51 HB2 0.05 0.06 0.12 -0.04 2.09 2.27 2jsxA4 GLU 51 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 2jsxA4 GLU 51 HG2 -0.03 0.06 -0.03 -0.04 2.34 2.30 2jsxA4 GLU 51 HG3 0.03 0.00 -0.09 -0.04 2.34 2.23 2jsxA4 ASP 52 H 0.05 0.06 -0.02 -0.55 8.40 7.94 2jsxA4 ASP 52 HA 0.02 0.25 0.78 -0.75 4.63 4.94 2jsxA4 ASP 52 HB2 0.01 -0.07 0.11 -0.04 2.71 2.72 2jsxA4 ASP 52 HB3 0.00 -0.09 0.09 -0.04 2.70 2.66 2jsxA4 SER 53 H 0.01 0.25 0.19 -0.55 8.46 8.38 2jsxA4 SER 53 HA 0.00 0.18 0.36 -0.75 4.49 4.27 2jsxA4 SER 53 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 2jsxA4 SER 53 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2jsxA4 GLU 54 H 0.00 0.05 -0.15 -0.55 8.60 7.95 2jsxA4 GLU 54 HA -0.00 0.18 0.52 -0.75 4.29 4.23 2jsxA4 GLU 54 HB2 -0.00 0.08 0.02 -0.04 2.09 2.15 2jsxA4 GLU 54 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 2jsxA4 GLU 54 HG2 -0.00 -0.13 0.07 -0.04 2.34 2.24 2jsxA4 GLU 54 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.27 2jsxA4 THR 55 H 0.01 0.01 -0.27 -0.55 8.28 7.48 2jsxA4 THR 55 HA 0.00 0.09 0.37 -0.75 4.39 4.10 2jsxA4 THR 55 HB 0.03 0.08 0.07 -0.04 4.32 4.46 2jsxA4 THR 55 HG23 0.03 0.03 0.00 -0.04 1.22 1.25 2jsxA4 LEU 56 H 0.01 0.33 -0.45 -0.55 8.37 7.72 2jsxA4 LEU 56 HA -0.00 0.07 0.25 -0.75 4.35 3.92 2jsxA4 LEU 56 HB2 -0.00 0.07 0.03 -0.04 1.64 1.70 2jsxA4 LEU 56 HB3 -0.01 0.23 0.11 -0.04 1.64 1.93 2jsxA4 LEU 56 HG -0.03 -0.03 -0.20 -0.04 1.64 1.34 2jsxA4 LEU 56 HD13 -0.05 0.01 -0.22 -0.04 0.93 0.64 2jsxA4 LEU 56 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.66 2jsxA4 ILE 57 H -0.01 0.37 -0.25 -0.55 8.25 7.81 2jsxA4 ILE 57 HA -0.02 0.03 0.30 -0.75 4.18 3.74 2jsxA4 ILE 57 HB -0.01 0.10 0.17 -0.04 1.89 2.11 2jsxA4 ILE 57 HG12 -0.01 0.36 0.22 -0.04 1.49 2.03 2jsxA4 ILE 57 HG13 -0.01 -0.05 0.04 -0.04 1.21 1.15 2jsxA4 ILE 57 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2jsxA4 ILE 57 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 2jsxA4 GLN 58 H -0.02 0.61 -0.10 -0.55 8.47 8.41 2jsxA4 GLN 58 HA -0.04 0.00 0.33 -0.75 4.36 3.90 2jsxA4 GLN 58 HB2 -0.02 0.10 0.13 -0.04 2.15 2.33 2jsxA4 GLN 58 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.96 2jsxA4 GLN 58 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 2jsxA4 GLN 58 HG3 -0.01 0.24 0.01 -0.04 2.39 2.59 2jsxA4 GLN 58 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 2jsxA4 GLN 58 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2jsxA4 THR 59 H -0.04 0.56 -0.32 -0.55 8.28 7.94 2jsxA4 THR 59 HA -0.13 0.03 0.38 -0.75 4.39 3.91 2jsxA4 THR 59 HB -0.03 0.09 0.02 -0.04 4.32 4.36 2jsxA4 THR 59 HG23 -0.00 -0.02 -0.21 -0.04 1.22 0.94 2jsxA4 ILE 60 H -0.06 0.43 -0.27 -0.55 8.25 7.81 2jsxA4 ILE 60 HA -0.07 0.01 0.37 -0.75 4.18 3.74 2jsxA4 ILE 60 HB -0.03 0.15 0.11 -0.04 1.89 2.08 2jsxA4 ILE 60 HG12 -0.02 -0.08 -0.08 -0.04 1.49 1.27 2jsxA4 ILE 60 HG13 -0.03 0.39 0.04 -0.04 1.21 1.57 2jsxA4 ILE 60 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2jsxA4 ILE 60 HD13 -0.00 -0.04 -0.11 -0.04 0.88 0.69 2jsxA4 GLU 61 H -0.08 0.47 -0.24 -0.55 8.60 8.20 2jsxA4 GLU 61 HA -0.06 0.01 0.37 -0.75 4.29 3.86 2jsxA4 GLU 61 HB2 -0.08 0.20 0.14 -0.04 2.09 2.31 2jsxA4 GLU 61 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.85 2jsxA4 GLU 61 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 2jsxA4 GLU 61 HG3 -0.04 0.28 -0.06 -0.04 2.34 2.47 2jsxA4 SER 62 H -0.23 0.45 -0.22 -0.55 8.46 7.91 2jsxA4 SER 62 HA -0.31 0.01 0.33 -0.75 4.49 3.77 2jsxA4 SER 62 HB2 -0.76 0.30 0.19 -0.04 3.95 3.64 2jsxA4 SER 62 HB3 -2.03 -0.02 -0.00 -0.04 3.93 1.83 2jsxA4 VAL 63 H -0.33 0.44 -0.25 -0.55 8.24 7.55 2jsxA4 VAL 63 HA -0.01 0.02 0.32 -0.75 4.13 3.70 2jsxA4 VAL 63 HB -0.08 0.21 0.15 -0.04 2.12 2.36 2jsxA4 VAL 63 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.77 2jsxA4 VAL 63 HG23 -0.04 0.06 -0.01 -0.04 0.95 0.91 2jsxA4 ARG 64 H -0.08 0.48 -0.33 -0.55 8.46 7.98 2jsxA4 ARG 64 HA -0.01 0.00 0.36 -0.75 4.34 3.94 2jsxA4 ARG 64 HB2 -0.03 0.13 0.09 -0.04 1.90 2.04 2jsxA4 ARG 64 HB3 -0.01 -0.06 0.09 -0.04 1.80 1.78 2jsxA4 ARG 64 HG2 -0.01 -0.10 0.00 -0.04 1.67 1.52 2jsxA4 ARG 64 HG3 -0.03 0.23 0.03 -0.04 1.67 1.87 2jsxA4 ARG 64 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 2jsxA4 ARG 64 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2jsxA4 ASN 65 H -0.05 0.35 -0.71 -0.55 8.53 7.57 2jsxA4 ASN 65 HA 0.01 0.06 0.56 -0.75 4.76 4.63 2jsxA4 ASN 65 HB2 -0.04 0.22 0.16 -0.04 2.88 3.17 2jsxA4 ASN 65 HB3 0.03 -0.10 0.05 -0.04 2.79 2.73 2jsxA4 ASN 65 HD21 -0.06 0.58 -0.08 -0.04 7.03 7.43 2jsxA4 ASN 65 HD22 -0.03 -0.13 -0.09 -0.04 7.74 7.45 2jsxA4 VAL 66 H 0.04 0.34 -0.40 -0.55 8.24 7.68 2jsxA4 VAL 66 HA 0.08 0.02 0.58 -0.75 4.13 4.06 2jsxA4 VAL 66 HB 0.08 0.05 0.09 -0.04 2.12 2.30 2jsxA4 VAL 66 HG13 0.06 -0.04 -0.23 -0.04 0.97 0.73 2jsxA4 VAL 66 HG23 0.24 0.03 -0.04 -0.04 0.95 1.14 2jsxA4 GLU 67 H 0.04 0.20 0.19 -0.55 8.60 8.48 2jsxA4 GLU 67 HA 0.02 0.12 0.65 -0.75 4.29 4.33 2jsxA4 GLU 67 HB2 0.02 -0.02 0.23 -0.04 2.09 2.28 2jsxA4 GLU 67 HB3 0.02 -0.01 0.07 -0.04 1.99 2.02 2jsxA4 GLU 67 HG2 0.02 0.04 -0.07 -0.04 2.34 2.30 2jsxA4 GLU 67 HG3 0.03 0.20 0.10 -0.04 2.34 2.62 2jsxA4 GLY 68 H 0.02 0.33 0.32 -0.55 8.43 8.55 2jsxA4 GLY 68 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 2jsxA4 GLY 68 HA3 0.02 0.10 0.49 -0.51 4.01 4.11 2jsxA4 VAL 69 H 0.02 0.40 0.19 -0.55 8.24 8.31 2jsxA4 VAL 69 HA 0.02 0.02 0.91 -0.75 4.13 4.32 2jsxA4 VAL 69 HB 0.02 0.20 0.09 -0.04 2.12 2.39 2jsxA4 VAL 69 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.69 2jsxA4 VAL 69 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 2jsxA4 LEU 70 H 0.01 0.73 0.48 -0.55 8.37 9.04 2jsxA4 LEU 70 HA 0.01 0.15 0.81 -0.75 4.35 4.56 2jsxA4 LEU 70 HB2 0.00 0.06 0.01 -0.04 1.64 1.68 2jsxA4 LEU 70 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 2jsxA4 LEU 70 HG 0.01 -0.05 -0.17 -0.04 1.64 1.38 2jsxA4 LEU 70 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.76 2jsxA4 LEU 70 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 2jsxA4 ALA 71 H 0.01 0.49 0.28 -0.55 8.40 8.63 2jsxA4 ALA 71 HA 0.00 0.14 0.68 -0.75 4.34 4.41 2jsxA4 ALA 71 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.33 2jsxA4 VAL 72 H 0.01 0.24 0.08 -0.55 8.24 8.02 2jsxA4 VAL 72 HA 0.01 0.26 1.06 -0.75 4.13 4.71 2jsxA4 VAL 72 HB 0.01 0.01 0.12 -0.04 2.12 2.21 2jsxA4 VAL 72 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.68 2jsxA4 VAL 72 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 2jsxA4 SER 73 H 0.01 0.75 0.21 -0.55 8.46 8.88 2jsxA4 SER 73 HA 0.01 0.16 0.93 -0.75 4.49 4.84 2jsxA4 SER 73 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 2jsxA4 SER 73 HB3 0.00 -0.06 0.15 -0.04 3.93 3.97 2jsxA4 LEU 74 H 0.06 0.20 0.13 -0.55 8.37 8.20 2jsxA4 LEU 74 HA 0.04 0.14 0.79 -0.75 4.35 4.57 2jsxA4 LEU 74 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 2jsxA4 LEU 74 HB3 0.12 0.04 -0.02 -0.04 1.64 1.74 2jsxA4 LEU 74 HG 0.04 -0.00 0.01 -0.04 1.64 1.65 2jsxA4 LEU 74 HD13 0.05 0.05 0.04 -0.04 0.93 1.03 2jsxA4 LEU 74 HD23 0.10 0.03 0.10 -0.04 0.89 1.07 2jsxA4 VAL 75 H 0.05 0.66 0.34 -0.55 8.24 8.75 2jsxA4 VAL 75 HA 0.04 0.10 0.45 -0.75 4.13 3.97 2jsxA4 VAL 75 HB 0.04 0.00 0.20 -0.04 2.12 2.32 2jsxA4 VAL 75 HG13 0.04 -0.00 0.08 -0.04 0.97 1.04 2jsxA4 VAL 75 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 2jsxA4 TYR 76 H 0.14 0.06 -0.60 -0.55 8.29 7.34 2jsxA4 TYR 76 HA 0.03 0.19 0.91 -0.75 4.56 4.93 2jsxA4 TYR 76 HB2 -0.00 0.01 -0.12 -0.04 3.06 2.90 2jsxA4 TYR 76 HB3 -0.01 -0.03 0.12 -0.04 2.98 3.02 2jsxA4 TYR 76 HD2 -0.01 -0.00 -0.04 -0.04 7.15 7.05 2jsxA4 TYR 76 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2jsxA4 HIS 77 H -0.13 0.27 0.05 -0.55 8.41 8.06 2jsxA4 HIS 77 HA -0.08 0.17 0.93 -0.75 4.63 4.89 2jsxA4 HIS 77 HB2 -0.04 0.07 -0.12 -0.04 3.26 3.13 2jsxA4 HIS 77 HB3 -0.08 -0.01 0.01 -0.04 3.20 3.08 2jsxA4 HIS 77 HD2 -0.06 -0.07 -0.40 -0.04 6.97 6.39 2jsxA4 HIS 77 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 2jsxA4 GLN 78 H -0.41 0.22 0.11 -0.55 8.47 7.85 2jsxA4 GLN 78 HA -0.12 0.17 0.96 -0.75 4.36 4.61 2jsxA4 GLN 78 HB2 -0.13 -0.00 -0.11 -0.04 2.15 1.87 2jsxA4 GLN 78 HB3 -0.09 0.04 -0.22 -0.04 2.02 1.71 2jsxA4 GLN 78 HG2 -0.28 0.03 -0.11 -0.04 2.40 2.00 2jsxA4 GLN 78 HG3 -0.39 -0.06 -0.31 -0.04 2.39 1.58 2jsxA4 GLN 78 HE21 -0.02 -0.09 -0.09 -0.04 6.97 6.72 2jsxA4 GLN 78 HE22 0.05 0.07 0.05 -0.04 7.69 7.81 2jsxA4 GLN 79 H -0.03 0.15 0.12 -0.55 8.47 8.17 2jsxA4 GLN 79 HA 0.03 0.18 0.77 -0.75 4.36 4.59 2jsxA4 GLN 79 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 2jsxA4 GLN 79 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.09 2jsxA4 GLN 79 HG2 0.00 -0.01 -0.19 -0.04 2.40 2.15 2jsxA4 GLN 79 HG3 0.01 0.02 0.04 -0.04 2.39 2.43 2jsxA4 GLN 79 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.87 2jsxA4 GLN 79 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2jsxA4 GLU 80 H -0.03 0.07 0.05 -0.55 8.60 8.15 2jsxA4 GLU 80 HA -0.01 0.14 0.74 -0.75 4.29 4.40 2jsxA4 GLU 80 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 2jsxA4 GLU 80 HB3 -0.01 0.01 0.00 -0.04 1.99 1.96 2jsxA4 GLU 80 HG2 -0.01 -0.08 -0.04 -0.04 2.34 2.17 2jsxA4 GLU 80 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 2jsxA4 GLU 81 H -0.02 0.23 0.09 -0.55 8.60 8.35 2jsxA4 GLU 81 HA -0.01 0.11 0.64 -0.75 4.29 4.28 2jsxA4 GLU 81 HB2 -0.01 -0.07 0.12 -0.04 2.09 2.09 2jsxA4 GLU 81 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 2jsxA4 GLU 81 HG2 -0.04 0.03 -0.07 -0.04 2.34 2.22 2jsxA4 GLU 81 HG3 -0.03 0.00 0.01 -0.04 2.34 2.29 2jsxA4 GLN 82 H -0.00 -0.06 0.01 -0.55 8.47 7.87 2jsxA4 GLN 82 HA 0.00 -0.04 0.25 -0.75 4.36 3.81 2jsxA4 GLN 82 HB2 0.01 0.27 -0.14 -0.04 2.15 2.25 2jsxA4 GLN 82 HB3 0.00 -0.11 0.06 -0.04 2.02 1.93 2jsxA4 GLN 82 HG2 -0.00 -0.05 -0.08 -0.04 2.40 2.23 2jsxA4 GLN 82 HG3 -0.00 -0.01 -0.56 -0.04 2.39 1.78 2jsxA4 GLN 82 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.84 2jsxA4 GLN 82 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2jsxA4 GLY 83 H 0.00 0.07 -0.03 -0.55 8.43 7.93 2jsxA4 GLY 83 HA2 0.01 0.29 0.62 -0.51 4.01 4.42 2jsxA4 GLY 83 HA3 0.00 -0.11 0.45 -0.51 4.01 3.84 2jsxA4 GLU 84 H 0.00 0.08 0.17 -0.55 8.60 8.31 2jsxA4 GLU 84 HA 0.01 0.27 0.87 -0.75 4.29 4.68 2jsxA4 GLU 84 HB2 0.00 0.07 0.06 -0.04 2.09 2.19 2jsxA4 GLU 84 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 2jsxA4 GLU 84 HG2 0.00 0.08 -0.47 -0.04 2.34 1.91 2jsxA4 GLU 84 HG3 0.00 0.04 -0.08 -0.04 2.34 2.27 2jsxA4 GLU 85 H 0.00 -0.18 0.03 -0.55 8.60 7.90 2jsxA4 GLU 85 HA 0.00 -0.07 0.38 -0.75 4.29 3.84 2jsxA4 GLU 85 HB2 0.00 0.27 0.17 -0.04 2.09 2.49 2jsxA4 GLU 85 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 2jsxA4 GLU 85 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 2jsxA4 GLU 85 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 2jsxA4 THR 86 H 0.00 0.09 0.11 -0.55 8.28 7.93 2jsxA4 THR 86 HA -0.00 0.31 0.91 -0.75 4.39 4.85 2jsxA4 THR 86 HB 0.00 -0.07 -0.04 -0.04 4.32 4.17 2jsxA4 THR 86 HG23 0.00 -0.03 0.08 -0.04 1.22 1.23 2jsxA4 PRO 87 HA -0.02 0.11 0.68 -0.51 4.44 4.70 2jsxA4 PRO 87 HB2 -0.03 0.05 0.16 -0.04 2.28 2.43 2jsxA4 PRO 87 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 2jsxA4 PRO 87 HG2 -0.03 0.05 -0.11 -0.04 2.03 1.90 2jsxA4 PRO 87 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 2jsxA4 PRO 87 HD2 -0.01 0.06 0.17 -0.04 3.68 3.85 2jsxA4 PRO 87 HD3 -0.01 0.32 0.22 -0.04 3.65 4.14 2jsxA4 ARG 88 H -0.05 0.13 0.17 -0.55 8.46 8.16 2jsxA4 ARG 88 HA -0.05 0.26 1.00 -0.75 4.34 4.80 2jsxA4 ARG 88 HB2 -0.07 0.00 0.07 -0.04 1.90 1.85 2jsxA4 ARG 88 HB3 -0.03 0.03 -0.03 -0.04 1.80 1.74 2jsxA4 ARG 88 HG2 -0.05 -0.04 0.06 -0.04 1.67 1.60 2jsxA4 ARG 88 HG3 -0.14 -0.00 -0.17 -0.04 1.67 1.32 2jsxA4 ARG 88 HD2 -0.06 0.00 -0.06 -0.04 3.22 3.06 2jsxA4 ARG 88 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 2jsxA4 SER 89 H -0.15 0.30 0.15 -0.55 8.46 8.22 2jsxA4 SER 89 HA -0.20 0.10 0.60 -0.75 4.49 4.24 2jsxA4 SER 89 HB2 -0.21 -0.02 -0.07 -0.04 3.95 3.60 2jsxA4 SER 89 HB3 -0.13 0.07 -0.01 -0.04 3.93 3.82 2jsxA4 HIS 90 H -0.09 0.16 0.08 -0.55 8.41 8.01 2jsxA4 HIS 90 HA 0.01 0.09 0.79 -0.75 4.63 4.77 2jsxA4 HIS 90 HB2 0.29 0.01 0.02 -0.04 3.26 3.54 2jsxA4 HIS 90 HB3 0.19 0.13 -0.03 -0.04 3.20 3.44 2jsxA4 HIS 90 HD2 0.07 0.02 0.02 -0.04 6.97 7.03 2jsxA4 HIS 90 HE1 0.06 0.01 -0.03 -0.04 7.75 7.74 2jsxA4 HIS 91 H 0.19 0.14 0.19 -0.55 8.41 8.38 2jsxA4 HIS 91 HA -0.07 0.15 0.58 -0.75 4.63 4.54 2jsxA4 HIS 91 HB2 0.15 -0.04 0.13 -0.04 3.26 3.46 2jsxA4 HIS 91 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 2jsxA4 HIS 91 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.91 2jsxA4 HIS 91 HE1 0.02 -0.01 0.05 -0.04 7.75 7.77 2jsxA4 HIS 92 H 0.22 0.07 0.03 -0.55 8.41 8.18 2jsxA4 HIS 92 HA -0.11 0.20 0.87 -0.75 4.63 4.84 2jsxA4 HIS 92 HB2 -0.09 -0.06 0.06 -0.04 3.26 3.13 2jsxA4 HIS 92 HB3 -0.11 0.10 -0.01 -0.04 3.20 3.13 2jsxA4 HIS 92 HD2 0.04 -0.10 -0.17 -0.04 6.97 6.68 2jsxA4 HIS 92 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 2jsxA4 HIS 93 H -0.07 0.17 0.06 -0.55 8.41 8.03 2jsxA4 HIS 93 HA -0.00 0.07 0.76 -0.75 4.63 4.71 2jsxA4 HIS 93 HB2 0.02 0.01 0.09 -0.04 3.26 3.35 2jsxA4 HIS 93 HB3 0.04 0.09 0.07 -0.04 3.20 3.35 2jsxA4 HIS 93 HD2 0.11 -0.04 -0.18 -0.04 6.97 6.81 2jsxA4 HIS 93 HE1 0.02 0.00 -0.01 -0.04 7.75 7.73 2jsxA4 HIS 94 H 0.15 0.07 0.15 -0.55 8.41 8.24 2jsxA4 HIS 94 HA -0.04 0.15 0.55 -0.75 4.63 4.53 2jsxA4 HIS 94 HB2 -0.22 0.01 0.08 -0.04 3.26 3.10 2jsxA4 HIS 94 HB3 -0.43 -0.07 0.11 -0.04 3.20 2.76 2jsxA4 HIS 94 HD2 -0.12 -0.02 0.02 -0.04 6.97 6.80 2jsxA4 HIS 94 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.68 2jsxA4 HIS 95 H -0.07 0.10 0.05 -0.55 8.41 7.96 2jsxA4 HIS 95 HA 0.05 0.04 0.19 -0.75 4.63 4.16 2jsxA4 HIS 95 HB2 0.04 0.21 0.05 -0.04 3.26 3.52 2jsxA4 HIS 95 HB3 0.03 0.01 0.06 -0.04 3.20 3.26 2jsxA4 HIS 95 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 2jsxA4 HIS 95 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65