============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 17 1.000 -14.188 42.759 34.835 -99.200 -91.000 HIS 18 0.900 -18.719 42.312 37.326 -99.200 -91.000 TYR 20 0.840 -16.923 38.955 26.934 -99.200 -91.000 HIS 26 0.900 -12.511 35.730 42.004 -99.200 -91.000 PHE 35 1.000 -7.599 41.551 27.550 -99.200 -91.000 PHE 46 1.000 -12.753 51.659 20.259 -99.200 -91.000 HIS 59 0.900 3.480 40.304 23.505 -99.200 -91.000 PHE 74 1.000 -15.072 47.916 36.113 -99.200 -91.000 PHE 77 1.000 -11.942 45.484 30.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irjG1 CYS 3 HA 0.01 0.01 0.14 -0.75 4.58 3.99 1irjG1 CYS 3 HB2 0.01 0.07 0.08 -0.04 2.97 3.08 1irjG1 CYS 3 HB3 0.01 -0.15 0.10 -0.04 2.97 2.89 1irjG1 LYS 4 H 0.01 0.08 0.09 -0.55 8.42 8.04 1irjG1 LYS 4 HA 0.01 0.25 0.78 -0.75 4.32 4.60 1irjG1 LYS 4 HB2 0.01 -0.02 0.05 -0.04 1.87 1.86 1irjG1 LYS 4 HB3 0.01 -0.04 0.02 -0.04 1.79 1.73 1irjG1 LYS 4 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1irjG1 LYS 4 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1irjG1 LYS 4 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1irjG1 LYS 4 HD3 0.01 -0.06 0.11 -0.04 1.68 1.69 1irjG1 LYS 4 HE2 0.01 0.13 0.07 -0.04 2.99 3.16 1irjG1 LYS 4 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1irjG1 MET 5 H 0.01 0.06 -0.19 -0.55 8.47 7.81 1irjG1 MET 5 HA 0.01 -0.06 0.36 -0.75 4.52 4.08 1irjG1 MET 5 HB2 0.01 0.09 0.01 -0.04 2.15 2.22 1irjG1 MET 5 HB3 0.02 -0.03 -0.08 -0.04 2.03 1.89 1irjG1 MET 5 HG2 0.01 -0.03 0.01 -0.04 2.63 2.58 1irjG1 MET 5 HG3 0.01 -0.02 0.03 -0.04 2.56 2.55 1irjG1 MET 5 HE3 0.01 0.03 -0.01 -0.04 2.10 2.08 1irjG1 SER 6 H 0.01 0.01 0.21 -0.55 8.46 8.14 1irjG1 SER 6 HA 0.01 0.23 0.49 -0.75 4.49 4.46 1irjG1 SER 6 HB2 0.01 -0.02 0.22 -0.04 3.95 4.13 1irjG1 SER 6 HB3 0.01 0.15 0.19 -0.04 3.93 4.24 1irjG1 GLN 7 H 0.02 0.19 0.18 -0.55 8.47 8.31 1irjG1 GLN 7 HA 0.02 0.18 0.47 -0.75 4.36 4.27 1irjG1 GLN 7 HB2 0.02 0.07 0.10 -0.04 2.15 2.30 1irjG1 GLN 7 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 1irjG1 GLN 7 HG2 0.02 -0.07 0.07 -0.04 2.40 2.38 1irjG1 GLN 7 HG3 0.02 0.02 -0.27 -0.04 2.39 2.12 1irjG1 GLN 7 HE21 0.02 0.04 -0.00 -0.04 6.97 6.99 1irjG1 GLN 7 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1irjG1 LEU 8 H 0.02 0.07 -0.10 -0.55 8.37 7.82 1irjG1 LEU 8 HA 0.03 0.14 0.39 -0.75 4.35 4.16 1irjG1 LEU 8 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 1irjG1 LEU 8 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 1irjG1 LEU 8 HG 0.03 -0.01 -0.24 -0.04 1.64 1.38 1irjG1 LEU 8 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1irjG1 LEU 8 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1irjG1 GLU 9 H 0.02 0.03 -0.24 -0.55 8.60 7.86 1irjG1 GLU 9 HA 0.03 0.07 0.39 -0.75 4.29 4.03 1irjG1 GLU 9 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1irjG1 GLU 9 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1irjG1 GLU 9 HG2 0.02 0.07 0.04 -0.04 2.34 2.43 1irjG1 GLU 9 HG3 0.02 -0.08 0.06 -0.04 2.34 2.30 1irjG1 ARG 10 H 0.03 0.50 -0.32 -0.55 8.46 8.12 1irjG1 ARG 10 HA 0.03 0.03 0.37 -0.75 4.34 4.02 1irjG1 ARG 10 HB2 0.03 0.07 0.12 -0.04 1.90 2.08 1irjG1 ARG 10 HB3 0.03 -0.01 -0.04 -0.04 1.80 1.74 1irjG1 ARG 10 HG2 0.02 -0.06 -0.03 -0.04 1.67 1.56 1irjG1 ARG 10 HG3 0.02 0.23 -0.14 -0.04 1.67 1.74 1irjG1 ARG 10 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 1irjG1 ARG 10 HD3 0.02 0.06 -0.06 -0.04 3.22 3.19 1irjG1 ASN 11 H 0.04 0.50 -0.18 -0.55 8.53 8.35 1irjG1 ASN 11 HA 0.06 0.04 0.49 -0.75 4.76 4.60 1irjG1 ASN 11 HB2 0.05 0.11 0.18 -0.04 2.88 3.17 1irjG1 ASN 11 HB3 0.06 -0.03 0.03 -0.04 2.79 2.81 1irjG1 ASN 11 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 1irjG1 ASN 11 HD22 0.03 0.84 0.22 -0.04 7.74 8.79 1irjG1 ILE 12 H 0.06 0.49 -0.17 -0.55 8.25 8.08 1irjG1 ILE 12 HA 0.11 0.04 0.47 -0.75 4.18 4.05 1irjG1 ILE 12 HB 0.06 0.08 0.19 -0.04 1.89 2.18 1irjG1 ILE 12 HG12 0.08 -0.02 0.03 -0.04 1.49 1.54 1irjG1 ILE 12 HG13 0.06 0.14 0.05 -0.04 1.21 1.42 1irjG1 ILE 12 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 1irjG1 ILE 12 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.79 1irjG1 GLU 13 H 0.05 0.59 -0.09 -0.55 8.60 8.61 1irjG1 GLU 13 HA 0.04 -0.02 0.36 -0.75 4.29 3.92 1irjG1 GLU 13 HB2 0.03 -0.00 0.14 -0.04 2.09 2.22 1irjG1 GLU 13 HB3 0.04 0.20 0.21 -0.04 1.99 2.40 1irjG1 GLU 13 HG2 0.03 -0.02 -0.23 -0.04 2.34 2.08 1irjG1 GLU 13 HG3 0.02 -0.04 0.04 -0.04 2.34 2.31 1irjG1 THR 14 H 0.07 0.49 -0.22 -0.55 8.28 8.06 1irjG1 THR 14 HA 0.07 0.02 0.47 -0.75 4.39 4.20 1irjG1 THR 14 HB 0.07 0.08 0.11 -0.04 4.32 4.54 1irjG1 THR 14 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.19 1irjG1 ILE 15 H 0.13 0.52 -0.17 -0.55 8.25 8.17 1irjG1 ILE 15 HA 0.20 0.03 0.47 -0.75 4.18 4.13 1irjG1 ILE 15 HB 0.23 0.08 0.20 -0.04 1.89 2.37 1irjG1 ILE 15 HG12 0.15 -0.05 0.05 -0.04 1.49 1.60 1irjG1 ILE 15 HG13 0.13 0.39 0.16 -0.04 1.21 1.84 1irjG1 ILE 15 HG23 0.36 -0.02 -0.06 -0.04 0.93 1.16 1irjG1 ILE 15 HD13 0.12 -0.03 0.01 -0.04 0.88 0.94 1irjG1 ILE 16 H 0.16 0.57 -0.15 -0.55 8.25 8.28 1irjG1 ILE 16 HA 0.05 -0.02 0.43 -0.75 4.18 3.88 1irjG1 ILE 16 HB 0.03 0.18 0.17 -0.04 1.89 2.22 1irjG1 ILE 16 HG12 -0.63 -0.08 0.04 -0.04 1.49 0.77 1irjG1 ILE 16 HG13 0.11 0.13 0.07 -0.04 1.21 1.48 1irjG1 ILE 16 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.71 1irjG1 ILE 16 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 1irjG1 ASN 17 H 0.11 0.50 -0.13 -0.55 8.53 8.46 1irjG1 ASN 17 HA 0.14 0.03 0.47 -0.75 4.76 4.64 1irjG1 ASN 17 HB2 0.07 0.09 0.14 -0.04 2.88 3.14 1irjG1 ASN 17 HB3 0.05 -0.04 0.02 -0.04 2.79 2.78 1irjG1 ASN 17 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.91 1irjG1 ASN 17 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.66 1irjG1 THR 18 H 0.15 0.55 -0.19 -0.55 8.28 8.25 1irjG1 THR 18 HA 0.10 0.03 0.50 -0.75 4.39 4.28 1irjG1 THR 18 HB 0.19 0.09 0.18 -0.04 4.32 4.74 1irjG1 THR 18 HG23 0.21 -0.02 -0.08 -0.04 1.22 1.29 1irjG1 PHE 19 H 0.29 0.54 -0.12 -0.55 8.34 8.49 1irjG1 PHE 19 HA -0.18 0.01 0.39 -0.75 4.62 4.08 1irjG1 PHE 19 HB2 0.08 0.00 0.11 -0.04 3.15 3.31 1irjG1 PHE 19 HB3 0.00 0.14 0.20 -0.04 3.06 3.36 1irjG1 PHE 19 HD2 -0.84 0.04 -0.09 -0.04 7.28 6.34 1irjG1 PHE 19 HE2 -0.14 0.08 -0.14 -0.04 7.38 7.14 1irjG1 PHE 19 HZ 0.00 0.09 0.02 -0.04 7.32 7.38 1irjG1 HIS 20 H 0.20 0.47 -0.17 -0.55 8.41 8.36 1irjG1 HIS 20 HA -0.08 0.04 0.46 -0.75 4.63 4.29 1irjG1 HIS 20 HB2 0.06 0.10 0.15 -0.04 3.26 3.54 1irjG1 HIS 20 HB3 0.02 -0.01 0.03 -0.04 3.20 3.19 1irjG1 HIS 20 HD2 0.13 0.14 0.05 -0.04 6.97 7.25 1irjG1 HIS 20 HE1 -0.14 -0.07 0.03 -0.04 7.75 7.52 1irjG1 GLN 21 H 0.04 0.42 -0.28 -0.55 8.47 8.10 1irjG1 GLN 21 HA -0.06 0.04 0.46 -0.75 4.36 4.05 1irjG1 GLN 21 HB2 -0.20 -0.06 0.08 -0.04 2.15 1.93 1irjG1 GLN 21 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 1irjG1 GLN 21 HG2 0.00 0.06 0.28 -0.04 2.40 2.70 1irjG1 GLN 21 HG3 -0.43 0.01 -0.07 -0.04 2.39 1.85 1irjG1 GLN 21 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1irjG1 GLN 21 HE22 0.01 0.04 -0.10 -0.04 7.69 7.60 1irjG1 TYR 22 H -0.02 0.35 -0.36 -0.55 8.29 7.71 1irjG1 TYR 22 HA -0.10 0.14 0.81 -0.75 4.56 4.66 1irjG1 TYR 22 HB2 -0.27 0.12 0.12 -0.04 3.06 3.00 1irjG1 TYR 22 HB3 -0.16 -0.09 -0.02 -0.04 2.98 2.66 1irjG1 TYR 22 HD2 -0.09 0.18 0.05 -0.04 7.15 7.24 1irjG1 TYR 22 HE2 -0.04 -0.02 -0.11 -0.04 6.85 6.64 1irjG1 SER 23 H -0.29 0.51 0.07 -0.55 8.46 8.20 1irjG1 SER 23 HA -0.16 -0.05 0.38 -0.75 4.49 3.91 1irjG1 SER 23 HB2 -0.20 0.02 -0.38 -0.04 3.95 3.34 1irjG1 SER 23 HB3 -1.04 -0.09 -0.20 -0.04 3.93 2.55 1irjG1 VAL 24 H -0.04 0.28 -0.34 -0.55 8.24 7.59 1irjG1 VAL 24 HA 0.03 0.06 0.58 -0.75 4.13 4.04 1irjG1 VAL 24 HB 0.03 0.09 0.13 -0.04 2.12 2.33 1irjG1 VAL 24 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 1irjG1 VAL 24 HG23 0.00 -0.04 0.08 -0.04 0.95 0.95 1irjG1 LYS 25 H -0.03 0.31 -0.42 -0.55 8.42 7.74 1irjG1 LYS 25 HA -0.02 0.06 0.40 -0.75 4.32 4.00 1irjG1 LYS 25 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 1irjG1 LYS 25 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.65 1irjG1 LYS 25 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.34 1irjG1 LYS 25 HG3 -0.07 0.15 0.08 -0.04 1.46 1.57 1irjG1 LYS 25 HD2 0.01 -0.00 0.13 -0.04 1.69 1.78 1irjG1 LYS 25 HD3 -0.02 -0.10 0.03 -0.04 1.68 1.56 1irjG1 LYS 25 HE2 -0.14 -0.06 0.03 -0.04 2.99 2.78 1irjG1 LYS 25 HE3 -0.29 0.31 0.07 -0.04 2.99 3.04 1irjG1 LEU 26 H 0.01 0.26 -0.08 -0.55 8.37 8.01 1irjG1 LEU 26 HA 0.01 0.18 0.86 -0.75 4.35 4.65 1irjG1 LEU 26 HB2 0.02 -0.10 -0.00 -0.04 1.64 1.52 1irjG1 LEU 26 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 1irjG1 LEU 26 HG 0.01 -0.01 -0.26 -0.04 1.64 1.34 1irjG1 LEU 26 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 1irjG1 LEU 26 HD23 0.01 0.08 -0.07 -0.04 0.89 0.87 1irjG1 GLY 27 H 0.01 0.07 0.10 -0.55 8.43 8.06 1irjG1 GLY 27 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1irjG1 GLY 27 HA3 0.05 -0.08 0.37 -0.51 4.01 3.84 1irjG1 HIS 28 H 0.14 -0.00 0.17 -0.55 8.41 8.18 1irjG1 HIS 28 HA 0.02 0.08 0.47 -0.75 4.63 4.45 1irjG1 HIS 28 HB2 0.03 -0.01 0.14 -0.04 3.26 3.38 1irjG1 HIS 28 HB3 0.04 -0.05 0.11 -0.04 3.20 3.26 1irjG1 HIS 28 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 1irjG1 HIS 28 HE1 0.06 0.03 -0.00 -0.04 7.75 7.80 1irjG1 PRO 29 HA 0.08 0.29 0.39 -0.51 4.44 4.69 1irjG1 PRO 29 HB2 0.07 -0.06 -0.02 -0.04 2.28 2.24 1irjG1 PRO 29 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 1irjG1 PRO 29 HG2 -0.10 -0.03 0.09 -0.04 2.03 1.95 1irjG1 PRO 29 HG3 -0.05 0.16 0.11 -0.04 2.03 2.21 1irjG1 PRO 29 HD2 -0.58 -0.02 0.20 -0.04 3.68 3.24 1irjG1 PRO 29 HD3 -0.30 0.12 0.30 -0.04 3.65 3.73 1irjG1 ASP 30 H 0.79 0.00 -0.24 -0.55 8.40 8.41 1irjG1 ASP 30 HA 0.35 0.24 0.81 -0.75 4.63 5.28 1irjG1 ASP 30 HB2 0.15 -0.03 0.00 -0.04 2.71 2.79 1irjG1 ASP 30 HB3 0.24 -0.07 0.12 -0.04 2.70 2.95 1irjG1 THR 31 H 0.14 0.39 -0.18 -0.55 8.28 8.08 1irjG1 THR 31 HA 0.31 0.25 1.01 -0.75 4.39 5.20 1irjG1 THR 31 HB 0.05 -0.11 -0.18 -0.04 4.32 4.04 1irjG1 THR 31 HG23 -0.11 -0.04 -0.29 -0.04 1.22 0.73 1irjG1 LEU 32 H 0.10 0.48 0.29 -0.55 8.37 8.70 1irjG1 LEU 32 HA -0.07 0.24 0.92 -0.75 4.35 4.69 1irjG1 LEU 32 HB2 0.06 -0.09 0.18 -0.04 1.64 1.75 1irjG1 LEU 32 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 1irjG1 LEU 32 HG -0.52 0.02 -0.11 -0.04 1.64 1.00 1irjG1 LEU 32 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 1irjG1 LEU 32 HD23 -0.38 0.05 -0.19 -0.04 0.89 0.32 1irjG1 ASN 33 H 0.02 0.21 0.15 -0.55 8.53 8.37 1irjG1 ASN 33 HA 0.03 0.34 0.83 -0.75 4.76 5.20 1irjG1 ASN 33 HB2 0.03 0.01 0.23 -0.04 2.88 3.11 1irjG1 ASN 33 HB3 0.04 0.10 0.11 -0.04 2.79 3.00 1irjG1 ASN 33 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.96 1irjG1 ASN 33 HD22 0.03 0.06 -0.05 -0.04 7.74 7.74 1irjG1 GLN 34 H 0.04 0.27 0.15 -0.55 8.47 8.38 1irjG1 GLN 34 HA 0.13 0.10 0.33 -0.75 4.36 4.16 1irjG1 GLN 34 HB2 0.04 0.08 0.12 -0.04 2.15 2.35 1irjG1 GLN 34 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 1irjG1 GLN 34 HG2 0.06 -0.00 -0.25 -0.04 2.40 2.17 1irjG1 GLN 34 HG3 0.11 0.00 0.02 -0.04 2.39 2.48 1irjG1 GLN 34 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1irjG1 GLN 34 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.61 1irjG1 GLY 35 H 0.05 0.11 -0.15 -0.55 8.43 7.88 1irjG1 GLY 35 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 1irjG1 GLY 35 HA3 0.03 0.08 0.26 -0.51 4.01 3.87 1irjG1 GLU 36 H 0.05 0.07 -0.23 -0.55 8.60 7.94 1irjG1 GLU 36 HA 0.06 0.10 0.44 -0.75 4.29 4.14 1irjG1 GLU 36 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 1irjG1 GLU 36 HB3 0.02 0.10 -0.06 -0.04 1.99 2.01 1irjG1 GLU 36 HG2 0.03 0.10 0.09 -0.04 2.34 2.52 1irjG1 GLU 36 HG3 0.03 -0.18 0.05 -0.04 2.34 2.20 1irjG1 PHE 37 H 0.16 0.52 -0.20 -0.55 8.34 8.27 1irjG1 PHE 37 HA -0.12 0.04 0.35 -0.75 4.62 4.13 1irjG1 PHE 37 HB2 0.01 0.02 -0.06 -0.04 3.15 3.07 1irjG1 PHE 37 HB3 0.00 0.06 0.02 -0.04 3.06 3.10 1irjG1 PHE 37 HD2 0.08 0.00 -0.09 -0.04 7.28 7.23 1irjG1 PHE 37 HE2 0.17 0.05 -0.07 -0.04 7.38 7.49 1irjG1 PHE 37 HZ 0.06 0.02 -0.12 -0.04 7.32 7.24 1irjG1 LYS 38 H 0.05 0.57 -0.18 -0.55 8.42 8.30 1irjG1 LYS 38 HA -0.24 0.02 0.38 -0.75 4.32 3.72 1irjG1 LYS 38 HB2 -0.01 0.11 0.13 -0.04 1.87 2.07 1irjG1 LYS 38 HB3 -0.05 -0.02 -0.05 -0.04 1.79 1.63 1irjG1 LYS 38 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1irjG1 LYS 38 HG3 0.09 0.10 0.01 -0.04 1.46 1.62 1irjG1 LYS 38 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.56 1irjG1 LYS 38 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1irjG1 LYS 38 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1irjG1 LYS 38 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.88 1irjG1 GLU 39 H -0.07 0.43 -0.27 -0.55 8.60 8.14 1irjG1 GLU 39 HA -0.05 0.03 0.47 -0.75 4.29 3.98 1irjG1 GLU 39 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 1irjG1 GLU 39 HB3 0.06 0.15 0.17 -0.04 1.99 2.32 1irjG1 GLU 39 HG2 0.18 0.02 -0.01 -0.04 2.34 2.49 1irjG1 GLU 39 HG3 0.26 -0.03 -0.17 -0.04 2.34 2.37 1irjG1 LEU 40 H -0.41 0.53 -0.11 -0.55 8.37 7.84 1irjG1 LEU 40 HA -1.08 0.03 0.39 -0.75 4.35 2.94 1irjG1 LEU 40 HB2 -1.32 0.05 0.09 -0.04 1.64 0.41 1irjG1 LEU 40 HB3 -0.52 0.10 0.13 -0.04 1.64 1.31 1irjG1 LEU 40 HG -0.52 -0.03 -0.04 -0.04 1.64 1.01 1irjG1 LEU 40 HD13 -0.41 0.00 -0.07 -0.04 0.93 0.41 1irjG1 LEU 40 HD23 -0.02 -0.01 -0.38 -0.04 0.89 0.44 1irjG1 VAL 41 H -0.45 0.56 -0.23 -0.55 8.24 7.57 1irjG1 VAL 41 HA -0.21 -0.02 0.32 -0.75 4.13 3.47 1irjG1 VAL 41 HB -0.39 0.10 0.10 -0.04 2.12 1.88 1irjG1 VAL 41 HG13 -0.14 -0.01 -0.22 -0.04 0.97 0.56 1irjG1 VAL 41 HG23 -0.77 0.01 -0.03 -0.04 0.95 0.12 1irjG1 ARG 42 H -0.17 0.55 -0.19 -0.55 8.46 8.09 1irjG1 ARG 42 HA -0.07 0.04 0.38 -0.75 4.34 3.94 1irjG1 ARG 42 HB2 -0.07 0.02 0.10 -0.04 1.90 1.92 1irjG1 ARG 42 HB3 -0.06 0.03 0.16 -0.04 1.80 1.88 1irjG1 ARG 42 HG2 -0.03 0.00 -0.21 -0.04 1.67 1.40 1irjG1 ARG 42 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.62 1irjG1 ARG 42 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1irjG1 ARG 42 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1irjG1 LYS 43 H -0.08 0.65 -0.10 -0.55 8.42 8.34 1irjG1 LYS 43 HA -0.01 0.10 0.64 -0.75 4.32 4.30 1irjG1 LYS 43 HB2 0.09 0.05 0.10 -0.04 1.87 2.07 1irjG1 LYS 43 HB3 0.07 -0.06 0.02 -0.04 1.79 1.77 1irjG1 LYS 43 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 1irjG1 LYS 43 HG3 0.03 0.08 0.06 -0.04 1.46 1.59 1irjG1 LYS 43 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.67 1irjG1 LYS 43 HD3 0.26 0.01 -0.07 -0.04 1.68 1.84 1irjG1 LYS 43 HE2 0.08 0.01 -0.02 -0.04 2.99 3.01 1irjG1 LYS 43 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 1irjG1 ASP 44 H -0.09 0.67 -0.02 -0.55 8.40 8.42 1irjG1 ASP 44 HA -0.04 0.22 1.09 -0.75 4.63 5.15 1irjG1 ASP 44 HB2 -0.05 0.14 0.06 -0.04 2.71 2.82 1irjG1 ASP 44 HB3 -0.01 -0.07 0.13 -0.04 2.70 2.70 1irjG1 LEU 45 H -0.08 0.48 -0.16 -0.55 8.37 8.07 1irjG1 LEU 45 HA -0.14 0.10 0.86 -0.75 4.35 4.41 1irjG1 LEU 45 HB2 -0.07 0.16 0.14 -0.04 1.64 1.83 1irjG1 LEU 45 HB3 0.01 -0.13 0.14 -0.04 1.64 1.62 1irjG1 LEU 45 HG -0.04 0.02 -0.38 -0.04 1.64 1.20 1irjG1 LEU 45 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1irjG1 LEU 45 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 1irjG1 GLN 46 H -0.06 0.22 -0.29 -0.55 8.47 7.79 1irjG1 GLN 46 HA -0.02 0.17 0.28 -0.75 4.36 4.04 1irjG1 GLN 46 HB2 -0.03 -0.01 -0.01 -0.04 2.15 2.06 1irjG1 GLN 46 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.91 1irjG1 GLN 46 HG2 -0.03 0.27 -0.00 -0.04 2.40 2.60 1irjG1 GLN 46 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.32 1irjG1 GLN 46 HE21 -0.02 -0.09 0.03 -0.04 6.97 6.85 1irjG1 GLN 46 HE22 -0.03 0.56 0.20 -0.04 7.69 8.38 1irjG1 ASN 47 H -0.06 0.00 -0.45 -0.55 8.53 7.48 1irjG1 ASN 47 HA 0.05 0.18 0.73 -0.75 4.76 4.96 1irjG1 ASN 47 HB2 -0.01 0.03 -0.02 -0.04 2.88 2.84 1irjG1 ASN 47 HB3 -0.08 -0.06 0.09 -0.04 2.79 2.70 1irjG1 ASN 47 HD21 0.08 0.00 -0.02 -0.04 7.03 7.05 1irjG1 ASN 47 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1irjG1 PHE 48 H 0.05 0.06 -0.01 -0.55 8.34 7.89 1irjG1 PHE 48 HA -0.00 0.07 0.33 -0.75 4.62 4.27 1irjG1 PHE 48 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.20 1irjG1 PHE 48 HB3 -0.01 0.05 0.02 -0.04 3.06 3.09 1irjG1 PHE 48 HD2 -0.00 -0.03 -0.04 -0.04 7.28 7.17 1irjG1 PHE 48 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 1irjG1 PHE 48 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 1irjG1 LEU 49 H 0.10 0.47 -0.43 -0.55 8.37 7.96 1irjG1 LEU 49 HA 0.06 0.16 0.87 -0.75 4.35 4.68 1irjG1 LEU 49 HB2 0.02 0.20 0.06 -0.04 1.64 1.87 1irjG1 LEU 49 HB3 0.02 -0.15 0.10 -0.04 1.64 1.57 1irjG1 LEU 49 HG 0.11 -0.07 -0.32 -0.04 1.64 1.32 1irjG1 LEU 49 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.85 1irjG1 LEU 49 HD23 0.05 0.06 -0.05 -0.04 0.89 0.92 1irjG1 LYS 50 H 0.05 0.44 -0.33 -0.55 8.42 8.03 1irjG1 LYS 50 HA 0.01 0.15 0.33 -0.75 4.32 4.07 1irjG1 LYS 50 HB2 0.03 0.19 0.23 -0.04 1.87 2.28 1irjG1 LYS 50 HB3 0.03 -0.12 0.13 -0.04 1.79 1.78 1irjG1 LYS 50 HG2 0.01 -0.07 -0.21 -0.04 1.46 1.15 1irjG1 LYS 50 HG3 0.01 0.05 0.08 -0.04 1.46 1.56 1irjG1 LYS 50 HD2 0.02 0.03 0.06 -0.04 1.69 1.76 1irjG1 LYS 50 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1irjG1 LYS 50 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1irjG1 LYS 50 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1irjG1 LYS 51 H 0.02 0.13 -0.09 -0.55 8.42 7.93 1irjG1 LYS 51 HA 0.01 0.11 0.42 -0.75 4.32 4.11 1irjG1 LYS 51 HB2 0.01 0.03 0.08 -0.04 1.87 1.96 1irjG1 LYS 51 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1irjG1 LYS 51 HG2 0.01 -0.01 -0.28 -0.04 1.46 1.14 1irjG1 LYS 51 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1irjG1 LYS 51 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 1irjG1 LYS 51 HD3 0.01 0.01 -0.04 -0.04 1.68 1.63 1irjG1 LYS 51 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.89 1irjG1 LYS 51 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1irjG1 GLU 52 H 0.02 0.10 -0.23 -0.55 8.60 7.94 1irjG1 GLU 52 HA 0.02 0.00 0.33 -0.75 4.29 3.89 1irjG1 GLU 52 HB2 0.02 0.13 0.01 -0.04 2.09 2.20 1irjG1 GLU 52 HB3 0.02 -0.04 -0.10 -0.04 1.99 1.84 1irjG1 GLU 52 HG2 0.04 0.06 -0.03 -0.04 2.34 2.37 1irjG1 GLU 52 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 1irjG1 ASN 53 H 0.00 0.55 -0.39 -0.55 8.53 8.14 1irjG1 ASN 53 HA -0.02 -0.04 0.27 -0.75 4.76 4.21 1irjG1 ASN 53 HB2 -0.01 0.22 0.09 -0.04 2.88 3.13 1irjG1 ASN 53 HB3 -0.02 -0.04 -0.05 -0.04 2.79 2.64 1irjG1 ASN 53 HD21 -0.06 0.26 -0.35 -0.04 7.03 6.84 1irjG1 ASN 53 HD22 -0.02 0.07 -0.25 -0.04 7.74 7.49 1irjG1 LYS 54 H -0.00 0.53 -0.58 -0.55 8.42 7.82 1irjG1 LYS 54 HA -0.01 0.06 0.53 -0.75 4.32 4.14 1irjG1 LYS 54 HB2 0.00 0.16 0.12 -0.04 1.87 2.12 1irjG1 LYS 54 HB3 0.00 -0.11 0.11 -0.04 1.79 1.75 1irjG1 LYS 54 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1irjG1 LYS 54 HG3 0.00 0.21 0.12 -0.04 1.46 1.75 1irjG1 LYS 54 HD2 0.00 -0.04 0.05 -0.04 1.69 1.67 1irjG1 LYS 54 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 1irjG1 LYS 54 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1irjG1 LYS 54 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 1irjG1 ASN 55 H -0.01 0.62 -0.25 -0.55 8.53 8.35 1irjG1 ASN 55 HA -0.01 0.15 0.97 -0.75 4.76 5.12 1irjG1 ASN 55 HB2 0.00 0.09 -0.06 -0.04 2.88 2.86 1irjG1 ASN 55 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.92 1irjG1 ASN 55 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1irjG1 ASN 55 HD22 0.01 0.06 -0.01 -0.04 7.74 7.77 1irjG1 GLU 56 H -0.02 0.25 0.07 -0.55 8.60 8.35 1irjG1 GLU 56 HA -0.03 0.13 0.33 -0.75 4.29 3.96 1irjG1 GLU 56 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 1irjG1 GLU 56 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.96 1irjG1 GLU 56 HG2 -0.02 -0.05 -0.10 -0.04 2.34 2.12 1irjG1 GLU 56 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1irjG1 LYS 57 H -0.06 0.11 -0.23 -0.55 8.42 7.70 1irjG1 LYS 57 HA -0.17 0.06 0.40 -0.75 4.32 3.86 1irjG1 LYS 57 HB2 -0.06 0.02 0.08 -0.04 1.87 1.86 1irjG1 LYS 57 HB3 -0.08 0.02 0.01 -0.04 1.79 1.70 1irjG1 LYS 57 HG2 -0.36 0.01 -0.12 -0.04 1.46 0.95 1irjG1 LYS 57 HG3 -0.13 -0.00 0.04 -0.04 1.46 1.32 1irjG1 LYS 57 HD2 0.04 0.02 -0.03 -0.04 1.69 1.67 1irjG1 LYS 57 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 1irjG1 LYS 57 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1irjG1 LYS 57 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1irjG1 VAL 58 H -0.08 0.30 -0.24 -0.55 8.24 7.67 1irjG1 VAL 58 HA -0.03 0.04 0.44 -0.75 4.13 3.83 1irjG1 VAL 58 HB 0.01 0.28 0.19 -0.04 2.12 2.56 1irjG1 VAL 58 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.94 1irjG1 VAL 58 HG23 0.05 -0.02 0.04 -0.04 0.95 0.97 1irjG1 ILE 59 H -0.03 0.40 -0.18 -0.55 8.25 7.89 1irjG1 ILE 59 HA 0.08 0.03 0.31 -0.75 4.18 3.85 1irjG1 ILE 59 HB 0.00 0.13 0.07 -0.04 1.89 2.05 1irjG1 ILE 59 HG12 -0.02 0.19 -0.04 -0.04 1.49 1.58 1irjG1 ILE 59 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.05 1irjG1 ILE 59 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.79 1irjG1 ILE 59 HD13 -0.01 -0.04 -0.33 -0.04 0.88 0.46 1irjG1 GLU 60 H -0.07 0.41 -0.25 -0.55 8.60 8.15 1irjG1 GLU 60 HA 0.06 -0.01 0.48 -0.75 4.29 4.07 1irjG1 GLU 60 HB2 -0.16 0.16 0.15 -0.04 2.09 2.20 1irjG1 GLU 60 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 1irjG1 GLU 60 HG2 0.01 -0.06 0.00 -0.04 2.34 2.25 1irjG1 GLU 60 HG3 -0.02 0.15 0.02 -0.04 2.34 2.46 1irjG1 HIS 61 H -0.17 0.45 -0.22 -0.55 8.41 7.93 1irjG1 HIS 61 HA 0.02 0.01 0.43 -0.75 4.63 4.33 1irjG1 HIS 61 HB2 0.03 0.20 0.16 -0.04 3.26 3.61 1irjG1 HIS 61 HB3 0.02 -0.04 0.03 -0.04 3.20 3.16 1irjG1 HIS 61 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.89 1irjG1 HIS 61 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1irjG1 ILE 62 H 0.14 0.42 -0.23 -0.55 8.25 8.04 1irjG1 ILE 62 HA 0.08 0.05 0.38 -0.75 4.18 3.93 1irjG1 ILE 62 HB 0.31 0.13 0.10 -0.04 1.89 2.39 1irjG1 ILE 62 HG12 0.10 -0.02 -0.00 -0.04 1.49 1.52 1irjG1 ILE 62 HG13 0.12 0.31 0.08 -0.04 1.21 1.68 1irjG1 ILE 62 HG23 0.18 -0.01 -0.10 -0.04 0.93 0.96 1irjG1 ILE 62 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.84 1irjG1 MET 63 H 0.11 0.48 -0.22 -0.55 8.47 8.29 1irjG1 MET 63 HA -0.49 0.00 0.33 -0.75 4.52 3.61 1irjG1 MET 63 HB2 0.06 0.01 0.06 -0.04 2.15 2.24 1irjG1 MET 63 HB3 0.04 0.20 0.19 -0.04 2.03 2.41 1irjG1 MET 63 HG2 0.01 -0.06 -0.05 -0.04 2.63 2.49 1irjG1 MET 63 HG3 -0.07 -0.00 -0.33 -0.04 2.56 2.12 1irjG1 MET 63 HE3 -0.03 0.03 -0.31 -0.04 2.10 1.74 1irjG1 GLU 64 H 0.02 0.52 -0.18 -0.55 8.60 8.42 1irjG1 GLU 64 HA -0.02 -0.04 0.38 -0.75 4.29 3.85 1irjG1 GLU 64 HB2 0.05 0.11 0.10 -0.04 2.09 2.31 1irjG1 GLU 64 HB3 0.02 -0.02 0.03 -0.04 1.99 1.97 1irjG1 GLU 64 HG2 0.02 -0.10 0.02 -0.04 2.34 2.24 1irjG1 GLU 64 HG3 0.05 0.31 0.10 -0.04 2.34 2.76 1irjG1 ASP 65 H 0.01 0.51 -0.26 -0.55 8.40 8.11 1irjG1 ASP 65 HA -0.02 0.01 0.37 -0.75 4.63 4.24 1irjG1 ASP 65 HB2 0.01 0.05 0.10 -0.04 2.71 2.82 1irjG1 ASP 65 HB3 -0.00 0.09 0.13 -0.04 2.70 2.87 1irjG1 LEU 66 H -0.08 0.51 -0.24 -0.55 8.37 8.01 1irjG1 LEU 66 HA -0.07 0.07 0.47 -0.75 4.35 4.07 1irjG1 LEU 66 HB2 -0.21 0.05 0.05 -0.04 1.64 1.49 1irjG1 LEU 66 HB3 -0.12 -0.06 -0.05 -0.04 1.64 1.37 1irjG1 LEU 66 HG -0.08 0.18 0.02 -0.04 1.64 1.72 1irjG1 LEU 66 HD13 -0.17 -0.03 -0.05 -0.04 0.93 0.64 1irjG1 LEU 66 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.66 1irjG1 ASP 67 H -0.07 0.45 -0.31 -0.55 8.40 7.92 1irjG1 ASP 67 HA -0.04 -0.03 0.56 -0.75 4.63 4.36 1irjG1 ASP 67 HB2 -0.06 0.08 0.02 -0.04 2.71 2.71 1irjG1 ASP 67 HB3 -0.04 0.13 0.22 -0.04 2.70 2.98 1irjG1 THR 68 H -0.03 0.43 0.16 -0.55 8.28 8.29 1irjG1 THR 68 HA -0.02 0.19 0.30 -0.75 4.39 4.10 1irjG1 THR 68 HB -0.02 -0.01 0.08 -0.04 4.32 4.33 1irjG1 THR 68 HG23 -0.04 0.07 0.05 -0.04 1.22 1.27 1irjG1 ASN 69 H -0.02 0.01 -0.21 -0.55 8.53 7.77 1irjG1 ASN 69 HA -0.01 0.26 0.82 -0.75 4.76 5.08 1irjG1 ASN 69 HB2 -0.00 0.05 0.14 -0.04 2.88 3.02 1irjG1 ASN 69 HB3 -0.01 -0.00 0.02 -0.04 2.79 2.76 1irjG1 ASN 69 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 1irjG1 ASN 69 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.73 1irjG1 ALA 70 H -0.01 0.49 -0.37 -0.55 8.40 7.96 1irjG1 ALA 70 HA -0.01 0.04 0.35 -0.75 4.34 3.97 1irjG1 ALA 70 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1irjG1 ASP 71 H -0.01 0.03 -0.24 -0.55 8.40 7.64 1irjG1 ASP 71 HA 0.00 0.27 0.84 -0.75 4.63 5.00 1irjG1 ASP 71 HB2 0.01 0.01 0.14 -0.04 2.71 2.82 1irjG1 ASP 71 HB3 0.00 0.11 -0.02 -0.04 2.70 2.75 1irjG1 LYS 72 H -0.00 0.10 -0.34 -0.55 8.42 7.62 1irjG1 LYS 72 HA -0.00 0.03 0.24 -0.75 4.32 3.83 1irjG1 LYS 72 HB2 0.01 0.17 -0.09 -0.04 1.87 1.93 1irjG1 LYS 72 HB3 0.01 -0.10 0.18 -0.04 1.79 1.84 1irjG1 LYS 72 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 1irjG1 LYS 72 HG3 0.01 0.05 -0.27 -0.04 1.46 1.20 1irjG1 LYS 72 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1irjG1 LYS 72 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1irjG1 LYS 72 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 1irjG1 LYS 72 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1irjG1 GLN 73 H -0.00 0.10 -0.31 -0.55 8.47 7.71 1irjG1 GLN 73 HA 0.01 0.24 0.74 -0.75 4.36 4.60 1irjG1 GLN 73 HB2 -0.00 -0.10 -0.24 -0.04 2.15 1.78 1irjG1 GLN 73 HB3 0.01 -0.03 -0.14 -0.04 2.02 1.82 1irjG1 GLN 73 HG2 0.02 0.03 -0.16 -0.04 2.40 2.25 1irjG1 GLN 73 HG3 0.01 0.24 -0.24 -0.04 2.39 2.36 1irjG1 GLN 73 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 1irjG1 GLN 73 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.62 1irjG1 LEU 74 H 0.05 0.46 0.21 -0.55 8.37 8.54 1irjG1 LEU 74 HA 0.02 0.14 0.99 -0.75 4.35 4.74 1irjG1 LEU 74 HB2 0.11 -0.04 0.17 -0.04 1.64 1.84 1irjG1 LEU 74 HB3 0.13 0.05 -0.02 -0.04 1.64 1.76 1irjG1 LEU 74 HG -0.15 0.01 -0.19 -0.04 1.64 1.27 1irjG1 LEU 74 HD13 -0.41 0.00 -0.09 -0.04 0.93 0.39 1irjG1 LEU 74 HD23 -0.10 0.08 -0.23 -0.04 0.89 0.59 1irjG1 SER 75 H 0.04 0.11 0.12 -0.55 8.46 8.18 1irjG1 SER 75 HA 0.15 0.27 0.66 -0.75 4.49 4.81 1irjG1 SER 75 HB2 0.03 0.00 0.18 -0.04 3.95 4.12 1irjG1 SER 75 HB3 0.02 0.11 0.09 -0.04 3.93 4.10 1irjG1 PHE 76 H -0.06 0.26 0.21 -0.55 8.34 8.20 1irjG1 PHE 76 HA -1.10 0.12 0.45 -0.75 4.62 3.34 1irjG1 PHE 76 HB2 -0.92 0.13 0.17 -0.04 3.15 2.48 1irjG1 PHE 76 HB3 -0.30 -0.05 0.16 -0.04 3.06 2.83 1irjG1 PHE 76 HD2 -0.67 0.00 -0.02 -0.04 7.28 6.55 1irjG1 PHE 76 HE2 0.01 0.05 -0.10 -0.04 7.38 7.30 1irjG1 PHE 76 HZ 0.02 0.02 -0.05 -0.04 7.32 7.28 1irjG1 GLU 77 H -0.01 0.08 -0.08 -0.55 8.60 8.05 1irjG1 GLU 77 HA -0.19 0.11 0.38 -0.75 4.29 3.83 1irjG1 GLU 77 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.04 1irjG1 GLU 77 HB3 -0.04 0.08 -0.06 -0.04 1.99 1.93 1irjG1 GLU 77 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 1irjG1 GLU 77 HG3 0.07 -0.05 0.03 -0.04 2.34 2.36 1irjG1 GLU 78 H -0.04 -0.03 -0.34 -0.55 8.60 7.64 1irjG1 GLU 78 HA -0.07 0.14 0.59 -0.75 4.29 4.20 1irjG1 GLU 78 HB2 0.01 -0.08 0.16 -0.04 2.09 2.14 1irjG1 GLU 78 HB3 -0.04 0.31 0.08 -0.04 1.99 2.30 1irjG1 GLU 78 HG2 -0.03 0.08 0.15 -0.04 2.34 2.50 1irjG1 GLU 78 HG3 -0.02 -0.10 0.08 -0.04 2.34 2.25 1irjG1 PHE 79 H 0.05 0.50 -0.15 -0.55 8.34 8.19 1irjG1 PHE 79 HA -0.05 0.04 0.38 -0.75 4.62 4.24 1irjG1 PHE 79 HB2 0.19 0.01 0.03 -0.04 3.15 3.34 1irjG1 PHE 79 HB3 -0.21 0.06 0.19 -0.04 3.06 3.06 1irjG1 PHE 79 HD2 0.06 -0.00 -0.04 -0.04 7.28 7.25 1irjG1 PHE 79 HE2 0.22 0.01 -0.07 -0.04 7.38 7.49 1irjG1 PHE 79 HZ 0.10 0.02 -0.10 -0.04 7.32 7.30 1irjG1 ILE 80 H -0.34 0.58 -0.05 -0.55 8.25 7.89 1irjG1 ILE 80 HA -0.50 0.02 0.31 -0.75 4.18 3.26 1irjG1 ILE 80 HB -0.25 -0.05 0.08 -0.04 1.89 1.62 1irjG1 ILE 80 HG12 -0.35 0.14 0.09 -0.04 1.49 1.32 1irjG1 ILE 80 HG13 -0.21 0.03 -0.15 -0.04 1.21 0.84 1irjG1 ILE 80 HG23 -0.75 0.04 0.05 -0.04 0.93 0.23 1irjG1 ILE 80 HD13 -0.27 -0.03 -0.02 -0.04 0.88 0.52 1irjG1 MET 81 H -0.20 0.35 -0.61 -0.55 8.47 7.47 1irjG1 MET 81 HA -0.13 -0.02 0.39 -0.75 4.52 4.01 1irjG1 MET 81 HB2 -0.11 0.26 0.09 -0.04 2.15 2.35 1irjG1 MET 81 HB3 -0.09 -0.04 0.07 -0.04 2.03 1.93 1irjG1 MET 81 HG2 -0.10 0.19 0.14 -0.04 2.63 2.81 1irjG1 MET 81 HG3 -0.07 -0.01 0.08 -0.04 2.56 2.52 1irjG1 MET 81 HE3 -0.07 -0.01 0.00 -0.04 2.10 1.98 1irjG1 LEU 82 H -0.31 0.73 -0.31 -0.55 8.37 7.94 1irjG1 LEU 82 HA -0.09 0.05 0.42 -0.75 4.35 3.97 1irjG1 LEU 82 HB2 -0.16 0.03 0.10 -0.04 1.64 1.57 1irjG1 LEU 82 HB3 -0.42 0.05 0.05 -0.04 1.64 1.28 1irjG1 LEU 82 HG -0.04 -0.03 -0.22 -0.04 1.64 1.32 1irjG1 LEU 82 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1irjG1 LEU 82 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1irjG1 MET 83 H -0.20 0.53 -0.22 -0.55 8.47 8.04 1irjG1 MET 83 HA -0.05 0.03 0.44 -0.75 4.52 4.18 1irjG1 MET 83 HB2 -0.09 0.11 0.14 -0.04 2.15 2.26 1irjG1 MET 83 HB3 -0.04 -0.05 0.03 -0.04 2.03 1.93 1irjG1 MET 83 HG2 -0.02 -0.03 0.03 -0.04 2.63 2.57 1irjG1 MET 83 HG3 -0.16 0.04 0.11 -0.04 2.56 2.51 1irjG1 MET 83 HE3 -0.07 0.04 0.04 -0.04 2.10 2.07 1irjG1 ALA 84 H -0.09 0.22 -0.24 -0.55 8.40 7.75 1irjG1 ALA 84 HA -0.06 0.03 0.45 -0.75 4.34 4.02 1irjG1 ALA 84 HB3 -0.06 0.02 0.09 -0.04 1.41 1.43 1irjG1 ARG 85 H -0.07 0.30 -0.49 -0.55 8.46 7.65 1irjG1 ARG 85 HA -0.04 0.10 0.60 -0.75 4.34 4.24 1irjG1 ARG 85 HB2 -0.03 0.07 0.05 -0.04 1.90 1.94 1irjG1 ARG 85 HB3 -0.03 -0.06 0.10 -0.04 1.80 1.77 1irjG1 ARG 85 HG2 -0.06 0.27 0.05 -0.04 1.67 1.89 1irjG1 ARG 85 HG3 -0.04 -0.06 -0.05 -0.04 1.67 1.48 1irjG1 ARG 85 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1irjG1 ARG 85 HD3 -0.05 -0.04 -0.25 -0.04 3.22 2.85 1irjG1 LEU 86 H -0.07 0.32 -0.43 -0.55 8.37 7.65 1irjG1 LEU 86 HA -0.08 0.07 0.29 -0.75 4.35 3.87 1irjG1 LEU 86 HB2 -0.14 0.09 0.10 -0.04 1.64 1.65 1irjG1 LEU 86 HB3 -0.23 -0.07 0.08 -0.04 1.64 1.38 1irjG1 LEU 86 HG -0.06 0.25 0.14 -0.04 1.64 1.92 1irjG1 LEU 86 HD13 -0.14 -0.03 0.04 -0.04 0.93 0.75 1irjG1 LEU 86 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72