============================================================================= 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. TYR 5 0.840 0.352 3.724 -2.576 -99.200 -91.000 TYR 25 0.840 -5.787 8.829 5.940 -99.200 -91.000 HIS 28 0.900 -12.369 12.880 4.419 -99.200 -91.000 TYR 31 0.840 -18.513 13.476 -1.301 -99.200 -91.000 TYR 37 0.840 -12.776 6.641 4.862 -99.200 -91.000 TYR 41 0.840 -0.291 1.282 -0.815 -99.200 -91.000 HIS 44 0.900 7.507 -8.999 -10.308 -99.200 -91.000 HIS 47 0.900 14.455 -9.445 -3.044 -99.200 -91.000 PHE 70 1.000 3.734 1.495 -4.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ripA3 GLN 5 HA -0.02 -0.12 0.19 -0.75 4.36 3.65 1ripA3 GLN 5 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.06 1ripA3 GLN 5 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 1ripA3 GLN 5 HG2 -0.01 -0.01 0.18 -0.04 2.40 2.52 1ripA3 GLN 5 HG3 -0.01 0.01 0.00 -0.04 2.39 2.35 1ripA3 GLN 5 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 1ripA3 GLN 5 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 1ripA3 ARG 6 H -0.03 0.05 -0.06 -0.55 8.46 7.88 1ripA3 ARG 6 HA -0.02 0.08 0.41 -0.75 4.34 4.06 1ripA3 ARG 6 HB2 -0.03 0.02 -0.34 -0.04 1.90 1.51 1ripA3 ARG 6 HB3 -0.03 -0.11 0.10 -0.04 1.80 1.71 1ripA3 ARG 6 HG2 -0.01 -0.03 0.21 -0.04 1.67 1.80 1ripA3 ARG 6 HG3 -0.01 0.13 0.09 -0.04 1.67 1.84 1ripA3 ARG 6 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1ripA3 ARG 6 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.06 1ripA3 LYS 7 H -0.05 0.30 0.15 -0.55 8.42 8.27 1ripA3 LYS 7 HA -0.05 0.01 0.35 -0.75 4.32 3.87 1ripA3 LYS 7 HB2 -0.04 -0.17 0.27 -0.04 1.87 1.88 1ripA3 LYS 7 HB3 -0.03 0.40 0.41 -0.04 1.79 2.53 1ripA3 LYS 7 HG2 -0.03 -0.01 -0.68 -0.04 1.46 0.70 1ripA3 LYS 7 HG3 -0.05 -0.01 -0.27 -0.04 1.46 1.09 1ripA3 LYS 7 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 1ripA3 LYS 7 HD3 -0.03 0.06 -0.06 -0.04 1.68 1.61 1ripA3 LYS 7 HE2 -0.05 0.04 -0.01 -0.04 2.99 2.93 1ripA3 LYS 7 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1ripA3 VAL 8 H -0.08 0.27 0.19 -0.55 8.24 8.07 1ripA3 VAL 8 HA -0.08 0.04 0.44 -0.75 4.13 3.77 1ripA3 VAL 8 HB -0.25 0.09 0.64 -0.04 2.12 2.55 1ripA3 VAL 8 HG13 -0.08 -0.00 -0.06 -0.04 0.97 0.79 1ripA3 VAL 8 HG23 -0.06 0.02 -0.16 -0.04 0.95 0.72 1ripA3 TYR 9 H -0.04 0.28 0.21 -0.55 8.29 8.19 1ripA3 TYR 9 HA -0.92 0.01 0.13 -0.75 4.56 3.02 1ripA3 TYR 9 HB2 -0.54 -0.11 -0.25 -0.04 3.06 2.12 1ripA3 TYR 9 HB3 -1.09 -0.18 -0.03 -0.04 2.98 1.65 1ripA3 TYR 9 HD2 -1.62 -0.10 -0.33 -0.04 7.15 5.07 1ripA3 TYR 9 HE2 -0.25 0.03 -0.04 -0.04 6.85 6.55 1ripA3 VAL 10 H 0.16 0.25 -0.19 -0.55 8.24 7.92 1ripA3 VAL 10 HA 0.11 -0.15 0.00 -0.75 4.13 3.33 1ripA3 VAL 10 HB 0.06 0.10 0.32 -0.04 2.12 2.55 1ripA3 VAL 10 HG13 0.15 -0.04 -0.39 -0.04 0.97 0.65 1ripA3 VAL 10 HG23 0.04 -0.00 -0.20 -0.04 0.95 0.75 1ripA3 GLY 11 H 0.09 0.09 0.07 -0.55 8.43 8.13 1ripA3 GLY 11 HA2 0.07 0.20 0.48 -0.51 4.01 4.25 1ripA3 GLY 11 HA3 0.06 0.10 0.46 -0.51 4.01 4.12 1ripA3 ARG 12 H -0.07 0.48 -0.13 -0.55 8.46 8.19 1ripA3 ARG 12 HA -0.04 0.05 0.50 -0.75 4.34 4.10 1ripA3 ARG 12 HB2 -0.10 -0.08 0.27 -0.04 1.90 1.94 1ripA3 ARG 12 HB3 -0.14 -0.00 -0.03 -0.04 1.80 1.58 1ripA3 ARG 12 HG2 -0.05 -0.05 -0.09 -0.04 1.67 1.45 1ripA3 ARG 12 HG3 -0.04 -0.05 -0.04 -0.04 1.67 1.50 1ripA3 ARG 12 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1ripA3 ARG 12 HD3 -0.08 0.01 -0.10 -0.04 3.22 3.00 1ripA3 VAL 13 H -0.04 0.27 0.09 -0.55 8.24 8.01 1ripA3 VAL 13 HA -0.03 -0.19 0.53 -0.75 4.13 3.69 1ripA3 VAL 13 HB -0.04 -0.30 0.01 -0.04 2.12 1.75 1ripA3 VAL 13 HG13 -0.05 0.05 -0.10 -0.04 0.97 0.83 1ripA3 VAL 13 HG23 -0.10 -0.01 -0.37 -0.04 0.95 0.44 1ripA3 VAL 14 H -0.03 0.38 -0.01 -0.55 8.24 8.03 1ripA3 VAL 14 HA 0.03 0.47 -0.54 -0.75 4.13 3.33 1ripA3 VAL 14 HB 0.01 -0.08 0.50 -0.04 2.12 2.51 1ripA3 VAL 14 HG13 0.04 0.05 0.21 -0.04 0.97 1.22 1ripA3 VAL 14 HG23 0.01 -0.02 -0.34 -0.04 0.95 0.57 1ripA3 SER 15 H -0.02 0.15 -0.24 -0.55 8.46 7.80 1ripA3 SER 15 HA -0.01 0.03 -0.38 -0.75 4.49 3.38 1ripA3 SER 15 HB2 -0.02 -0.07 0.02 -0.04 3.95 3.84 1ripA3 SER 15 HB3 -0.02 0.24 0.45 -0.04 3.93 4.56 1ripA3 ASP 16 H -0.02 -0.03 -0.15 -0.55 8.40 7.65 1ripA3 ASP 16 HA -0.03 0.01 0.37 -0.75 4.63 4.23 1ripA3 ASP 16 HB2 -0.04 0.01 0.08 -0.04 2.71 2.72 1ripA3 ASP 16 HB3 -0.04 0.10 -0.27 -0.04 2.70 2.45 1ripA3 LYS 17 H -0.02 0.12 0.02 -0.55 8.42 7.99 1ripA3 LYS 17 HA -0.01 0.15 0.30 -0.75 4.32 4.00 1ripA3 LYS 17 HB2 -0.01 0.16 0.37 -0.04 1.87 2.34 1ripA3 LYS 17 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 1ripA3 LYS 17 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 1ripA3 LYS 17 HG3 -0.02 -0.21 -0.60 -0.04 1.46 0.60 1ripA3 LYS 17 HD2 -0.02 -0.06 -0.15 -0.04 1.69 1.42 1ripA3 LYS 17 HD3 -0.01 0.08 0.00 -0.04 1.68 1.70 1ripA3 LYS 17 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1ripA3 LYS 17 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1ripA3 MET 18 H -0.01 0.01 -0.98 -0.55 8.47 6.94 1ripA3 MET 18 HA -0.02 -0.03 0.21 -0.75 4.52 3.93 1ripA3 MET 18 HB2 -0.01 -0.00 -0.32 -0.04 2.15 1.78 1ripA3 MET 18 HB3 -0.01 0.16 0.46 -0.04 2.03 2.60 1ripA3 MET 18 HG2 -0.02 0.02 -0.23 -0.04 2.63 2.35 1ripA3 MET 18 HG3 -0.02 -0.08 -0.12 -0.04 2.56 2.30 1ripA3 MET 18 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.97 1ripA3 ASP 19 H -0.01 0.53 -0.35 -0.55 8.40 8.03 1ripA3 ASP 19 HA -0.01 0.04 0.26 -0.75 4.63 4.16 1ripA3 ASP 19 HB2 -0.01 0.01 0.01 -0.04 2.71 2.68 1ripA3 ASP 19 HB3 -0.01 0.04 -0.06 -0.04 2.70 2.63 1ripA3 LYS 20 H -0.01 -0.19 -1.16 -0.55 8.42 6.50 1ripA3 LYS 20 HA -0.00 0.09 0.59 -0.75 4.32 4.24 1ripA3 LYS 20 HB2 -0.01 0.14 0.03 -0.04 1.87 1.99 1ripA3 LYS 20 HB3 -0.01 0.26 -0.01 -0.04 1.79 1.99 1ripA3 LYS 20 HG2 -0.01 -0.06 -0.04 -0.04 1.46 1.31 1ripA3 LYS 20 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1ripA3 LYS 20 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1ripA3 LYS 20 HD3 -0.00 0.01 0.07 -0.04 1.68 1.72 1ripA3 LYS 20 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1ripA3 LYS 20 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1ripA3 THR 21 H -0.01 -0.27 -0.18 -0.55 8.28 7.27 1ripA3 THR 21 HA -0.02 -0.12 0.40 -0.75 4.39 3.90 1ripA3 THR 21 HB 0.00 -0.22 0.20 -0.04 4.32 4.26 1ripA3 THR 21 HG23 -0.01 0.01 -0.35 -0.04 1.22 0.83 1ripA3 ILE 22 H 0.01 0.26 0.07 -0.55 8.25 8.04 1ripA3 ILE 22 HA 0.04 -0.13 0.51 -0.75 4.18 3.84 1ripA3 ILE 22 HB -0.01 0.95 0.57 -0.04 1.89 3.36 1ripA3 ILE 22 HG12 -0.01 -0.12 0.17 -0.04 1.49 1.49 1ripA3 ILE 22 HG13 -0.01 0.03 0.15 -0.04 1.21 1.35 1ripA3 ILE 22 HG23 -0.04 0.05 -0.14 -0.04 0.93 0.76 1ripA3 ILE 22 HD13 -0.08 0.08 0.02 -0.04 0.88 0.86 1ripA3 THR 23 H 0.02 0.04 -0.84 -0.55 8.28 6.96 1ripA3 THR 23 HA 0.07 0.02 0.27 -0.75 4.39 4.00 1ripA3 THR 23 HB 0.21 0.24 0.06 -0.04 4.32 4.80 1ripA3 THR 23 HG23 0.20 -0.03 -0.02 -0.04 1.22 1.32 1ripA3 VAL 24 H 0.01 0.31 -0.37 -0.55 8.24 7.64 1ripA3 VAL 24 HA -0.05 -0.12 0.28 -0.75 4.13 3.48 1ripA3 VAL 24 HB 0.09 0.06 0.41 -0.04 2.12 2.63 1ripA3 VAL 24 HG13 0.25 0.13 -0.38 -0.04 0.97 0.93 1ripA3 VAL 24 HG23 0.04 -0.18 0.05 -0.04 0.95 0.82 1ripA3 LEU 25 H -0.38 0.28 0.34 -0.55 8.37 8.06 1ripA3 LEU 25 HA -1.09 -0.45 0.51 -0.75 4.35 2.57 1ripA3 LEU 25 HB2 -0.30 0.02 0.20 -0.04 1.64 1.52 1ripA3 LEU 25 HB3 -0.23 0.14 -0.53 -0.04 1.64 0.99 1ripA3 LEU 25 HG -0.21 -0.10 -0.35 -0.04 1.64 0.94 1ripA3 LEU 25 HD13 -0.23 -0.02 -0.16 -0.04 0.93 0.48 1ripA3 LEU 25 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.59 1ripA3 VAL 26 H -0.88 0.31 0.11 -0.55 8.24 7.23 1ripA3 VAL 26 HA -0.18 0.12 0.33 -0.75 4.13 3.65 1ripA3 VAL 26 HB 0.22 -0.05 -0.13 -0.04 2.12 2.12 1ripA3 VAL 26 HG13 0.00 0.03 0.08 -0.04 0.97 1.05 1ripA3 VAL 26 HG23 -0.18 -0.19 -0.21 -0.04 0.95 0.34 1ripA3 GLU 27 H 0.06 0.15 0.10 -0.55 8.60 8.36 1ripA3 GLU 27 HA 0.10 0.05 0.27 -0.75 4.29 3.95 1ripA3 GLU 27 HB2 0.22 0.10 -0.10 -0.04 2.09 2.27 1ripA3 GLU 27 HB3 0.13 -0.16 0.35 -0.04 1.99 2.27 1ripA3 GLU 27 HG2 0.21 0.13 0.01 -0.04 2.34 2.65 1ripA3 GLU 27 HG3 0.18 -0.05 0.10 -0.04 2.34 2.54 1ripA3 THR 28 H 0.24 0.03 0.04 -0.55 8.28 8.04 1ripA3 THR 28 HA 0.23 -0.23 0.24 -0.75 4.39 3.88 1ripA3 THR 28 HB 0.15 0.13 0.30 -0.04 4.32 4.86 1ripA3 THR 28 HG23 0.29 -0.01 -0.12 -0.04 1.22 1.35 1ripA3 TYR 29 H -0.03 0.20 0.12 -0.55 8.29 8.03 1ripA3 TYR 29 HA 0.09 0.06 0.24 -0.75 4.56 4.19 1ripA3 TYR 29 HB2 -0.01 -0.14 0.20 -0.04 3.06 3.07 1ripA3 TYR 29 HB3 0.01 0.49 0.36 -0.04 2.98 3.80 1ripA3 TYR 29 HD2 -0.04 -0.19 -0.36 -0.04 7.15 6.52 1ripA3 TYR 29 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 1ripA3 LYS 30 H 0.10 0.13 0.10 -0.55 8.42 8.19 1ripA3 LYS 30 HA -0.12 -0.01 0.42 -0.75 4.32 3.86 1ripA3 LYS 30 HB2 -0.19 -0.00 0.09 -0.04 1.87 1.73 1ripA3 LYS 30 HB3 -0.17 0.01 0.05 -0.04 1.79 1.63 1ripA3 LYS 30 HG2 -1.64 0.01 -0.21 -0.04 1.46 -0.43 1ripA3 LYS 30 HG3 -0.72 -0.10 0.06 -0.04 1.46 0.66 1ripA3 LYS 30 HD2 -0.02 -0.06 -0.00 -0.04 1.69 1.56 1ripA3 LYS 30 HD3 -0.56 0.04 0.06 -0.04 1.68 1.18 1ripA3 LYS 30 HE2 0.03 -0.06 0.06 -0.04 2.99 2.97 1ripA3 LYS 30 HE3 0.01 -0.12 0.10 -0.04 2.99 2.94 1ripA3 LYS 31 H -0.10 0.15 0.06 -0.55 8.42 7.98 1ripA3 LYS 31 HA -0.23 0.13 0.50 -0.75 4.32 3.98 1ripA3 LYS 31 HB2 0.09 0.03 0.04 -0.04 1.87 1.98 1ripA3 LYS 31 HB3 0.12 -0.01 -0.01 -0.04 1.79 1.85 1ripA3 LYS 31 HG2 -0.00 0.01 -0.14 -0.04 1.46 1.28 1ripA3 LYS 31 HG3 0.04 0.09 -0.10 -0.04 1.46 1.45 1ripA3 LYS 31 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 1ripA3 LYS 31 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1ripA3 LYS 31 HE2 0.01 -0.11 0.06 -0.04 2.99 2.91 1ripA3 LYS 31 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 1ripA3 HIS 32 H -0.25 -0.08 -0.58 -0.55 8.41 6.96 1ripA3 HIS 32 HA -0.03 0.02 0.24 -0.75 4.63 4.10 1ripA3 HIS 32 HB2 -0.04 0.03 0.13 -0.04 3.26 3.33 1ripA3 HIS 32 HB3 -0.10 0.05 0.04 -0.04 3.20 3.14 1ripA3 HIS 32 HD2 -0.19 0.25 0.03 -0.04 6.97 7.02 1ripA3 HIS 32 HE1 0.04 -0.00 -0.01 -0.04 7.75 7.73 1ripA3 PRO 33 HA 0.07 0.11 0.56 -0.51 4.44 4.67 1ripA3 PRO 33 HB2 0.05 0.08 -0.02 -0.04 2.28 2.35 1ripA3 PRO 33 HB3 0.02 0.04 0.08 -0.04 2.02 2.13 1ripA3 PRO 33 HG2 -0.11 -0.01 0.05 -0.04 2.03 1.92 1ripA3 PRO 33 HG3 -0.06 0.07 0.06 -0.04 2.03 2.06 1ripA3 PRO 33 HD2 -0.51 -0.11 0.16 -0.04 3.68 3.17 1ripA3 PRO 33 HD3 -0.07 0.10 0.17 -0.04 3.65 3.80 1ripA3 LEU 34 H 0.20 -0.11 -0.00 -0.55 8.37 7.92 1ripA3 LEU 34 HA 0.19 0.06 0.29 -0.75 4.35 4.14 1ripA3 LEU 34 HB2 0.07 0.26 0.54 -0.04 1.64 2.47 1ripA3 LEU 34 HB3 0.07 -0.10 -0.08 -0.04 1.64 1.49 1ripA3 LEU 34 HG -0.00 -0.01 -0.05 -0.04 1.64 1.53 1ripA3 LEU 34 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1ripA3 LEU 34 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.86 1ripA3 TYR 35 H 0.42 0.09 0.04 -0.55 8.29 8.30 1ripA3 TYR 35 HA 0.08 0.18 0.53 -0.75 4.56 4.59 1ripA3 TYR 35 HB2 -0.03 0.03 -0.39 -0.04 3.06 2.63 1ripA3 TYR 35 HB3 -0.07 -0.20 0.03 -0.04 2.98 2.70 1ripA3 TYR 35 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1ripA3 TYR 35 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1ripA3 GLY 36 H 0.13 -0.08 0.18 -0.55 8.43 8.11 1ripA3 GLY 36 HA2 0.34 -0.04 0.26 -0.51 4.01 4.06 1ripA3 GLY 36 HA3 0.26 0.44 0.98 -0.51 4.01 5.18 1ripA3 LYS 37 H -0.36 -0.03 0.15 -0.55 8.42 7.63 1ripA3 LYS 37 HA -0.05 0.29 0.82 -0.75 4.32 4.63 1ripA3 LYS 37 HB2 -0.14 0.06 0.16 -0.04 1.87 1.91 1ripA3 LYS 37 HB3 -0.21 0.06 0.01 -0.04 1.79 1.61 1ripA3 LYS 37 HG2 -0.29 -0.08 0.05 -0.04 1.46 1.10 1ripA3 LYS 37 HG3 -0.38 -0.01 -0.06 -0.04 1.46 0.97 1ripA3 LYS 37 HD2 -0.16 0.02 -0.04 -0.04 1.69 1.47 1ripA3 LYS 37 HD3 -0.17 0.05 0.01 -0.04 1.68 1.52 1ripA3 LYS 37 HE2 -0.18 -0.08 -0.01 -0.04 2.99 2.69 1ripA3 LYS 37 HE3 -0.12 0.03 -0.01 -0.04 2.99 2.86 1ripA3 ARG 38 H 0.08 -0.04 -0.31 -0.55 8.46 7.63 1ripA3 ARG 38 HA 0.02 0.23 0.66 -0.75 4.34 4.49 1ripA3 ARG 38 HB2 -0.06 -0.08 -0.12 -0.04 1.90 1.60 1ripA3 ARG 38 HB3 0.19 -0.00 0.21 -0.04 1.80 2.16 1ripA3 ARG 38 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 1ripA3 ARG 38 HG3 0.04 0.01 0.04 -0.04 1.67 1.73 1ripA3 ARG 38 HD2 -0.00 0.00 0.05 -0.04 3.22 3.23 1ripA3 ARG 38 HD3 -0.03 0.36 0.12 -0.04 3.22 3.62 1ripA3 VAL 39 H 0.04 0.26 -0.29 -0.55 8.24 7.70 1ripA3 VAL 39 HA 0.17 0.03 0.31 -0.75 4.13 3.88 1ripA3 VAL 39 HB -1.28 0.10 0.30 -0.04 2.12 1.20 1ripA3 VAL 39 HG13 -0.68 -0.08 -0.31 -0.04 0.97 -0.14 1ripA3 VAL 39 HG23 -0.44 -0.02 -0.07 -0.04 0.95 0.38 1ripA3 LYS 40 H -0.07 0.06 -0.18 -0.55 8.42 7.68 1ripA3 LYS 40 HA 0.08 0.26 0.48 -0.75 4.32 4.39 1ripA3 LYS 40 HB2 0.09 0.02 0.50 -0.04 1.87 2.44 1ripA3 LYS 40 HB3 0.09 0.07 0.11 -0.04 1.79 2.02 1ripA3 LYS 40 HG2 0.06 0.05 -0.17 -0.04 1.46 1.35 1ripA3 LYS 40 HG3 0.08 0.04 -0.42 -0.04 1.46 1.12 1ripA3 LYS 40 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 1ripA3 LYS 40 HD3 0.09 0.03 0.02 -0.04 1.68 1.77 1ripA3 LYS 40 HE2 0.08 0.04 0.04 -0.04 2.99 3.11 1ripA3 LYS 40 HE3 0.06 0.02 0.03 -0.04 2.99 3.07 1ripA3 TYR 41 H -0.01 0.07 -0.60 -0.55 8.29 7.20 1ripA3 TYR 41 HA 0.03 -0.23 0.32 -0.75 4.56 3.93 1ripA3 TYR 41 HB2 0.03 0.65 0.81 -0.04 3.06 4.51 1ripA3 TYR 41 HB3 0.01 -0.01 0.33 -0.04 2.98 3.28 1ripA3 TYR 41 HD2 0.01 0.03 -0.02 -0.04 7.15 7.12 1ripA3 TYR 41 HE2 -0.07 -0.09 -0.16 -0.04 6.85 6.48 1ripA3 SER 42 H 0.14 -0.09 0.01 -0.55 8.46 7.97 1ripA3 SER 42 HA 0.09 -0.05 0.08 -0.75 4.49 3.85 1ripA3 SER 42 HB2 0.09 0.04 -0.12 -0.04 3.95 3.92 1ripA3 SER 42 HB3 0.03 0.05 -0.04 -0.04 3.93 3.93 1ripA3 LYS 43 H 0.05 0.41 0.25 -0.55 8.42 8.58 1ripA3 LYS 43 HA 0.10 0.23 0.83 -0.75 4.32 4.73 1ripA3 LYS 43 HB2 0.31 -0.06 0.03 -0.04 1.87 2.10 1ripA3 LYS 43 HB3 0.34 -0.08 0.17 -0.04 1.79 2.19 1ripA3 LYS 43 HG2 0.16 0.02 -0.34 -0.04 1.46 1.26 1ripA3 LYS 43 HG3 0.24 -0.06 -0.02 -0.04 1.46 1.58 1ripA3 LYS 43 HD2 0.27 -0.00 0.06 -0.04 1.69 1.98 1ripA3 LYS 43 HD3 0.15 0.09 0.05 -0.04 1.68 1.93 1ripA3 LYS 43 HE2 0.11 0.03 0.00 -0.04 2.99 3.08 1ripA3 LYS 43 HE3 0.14 -0.03 -0.00 -0.04 2.99 3.06 1ripA3 LYS 44 H 0.04 0.16 0.02 -0.55 8.42 8.08 1ripA3 LYS 44 HA -1.21 -0.33 0.48 -0.75 4.32 2.50 1ripA3 LYS 44 HB2 -0.13 0.04 -0.57 -0.04 1.87 1.18 1ripA3 LYS 44 HB3 -0.19 0.02 -0.01 -0.04 1.79 1.57 1ripA3 LYS 44 HG2 -0.52 -0.41 0.38 -0.04 1.46 0.87 1ripA3 LYS 44 HG3 -0.26 0.40 0.43 -0.04 1.46 2.00 1ripA3 LYS 44 HD2 -0.16 0.03 0.04 -0.04 1.69 1.56 1ripA3 LYS 44 HD3 -0.15 -0.03 0.02 -0.04 1.68 1.48 1ripA3 LYS 44 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1ripA3 LYS 44 HE3 -0.08 0.08 -0.04 -0.04 2.99 2.91 1ripA3 TYR 45 H -1.30 0.05 -0.13 -0.55 8.29 6.36 1ripA3 TYR 45 HA -0.35 0.17 0.81 -0.75 4.56 4.43 1ripA3 TYR 45 HB2 -0.51 0.00 -0.06 -0.04 3.06 2.46 1ripA3 TYR 45 HB3 -2.29 0.08 -0.03 -0.04 2.98 0.70 1ripA3 TYR 45 HD2 -1.13 0.20 -0.70 -0.04 7.15 5.48 1ripA3 TYR 45 HE2 -0.55 -0.00 -0.20 -0.04 6.85 6.05 1ripA3 LYS 46 H 0.21 0.15 -0.02 -0.55 8.42 8.20 1ripA3 LYS 46 HA 0.07 0.20 0.82 -0.75 4.32 4.66 1ripA3 LYS 46 HB2 0.08 -0.06 0.14 -0.04 1.87 1.98 1ripA3 LYS 46 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 1ripA3 LYS 46 HG2 0.12 0.03 -0.02 -0.04 1.46 1.55 1ripA3 LYS 46 HG3 0.17 -0.00 -0.06 -0.04 1.46 1.53 1ripA3 LYS 46 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.67 1ripA3 LYS 46 HD3 0.05 0.00 -0.03 -0.04 1.68 1.67 1ripA3 LYS 46 HE2 0.13 0.00 -0.00 -0.04 2.99 3.08 1ripA3 LYS 46 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 1ripA3 ALA 47 H 0.10 0.02 0.28 -0.55 8.40 8.25 1ripA3 ALA 47 HA 0.11 -0.06 0.31 -0.75 4.34 3.95 1ripA3 ALA 47 HB3 0.16 0.02 -0.01 -0.04 1.41 1.54 1ripA3 HIS 48 H 0.20 0.11 0.09 -0.55 8.41 8.27 1ripA3 HIS 48 HA 0.02 0.04 0.44 -0.75 4.63 4.38 1ripA3 HIS 48 HB2 0.01 0.01 0.13 -0.04 3.26 3.37 1ripA3 HIS 48 HB3 0.01 -0.01 0.14 -0.04 3.20 3.29 1ripA3 HIS 48 HD2 -0.00 -0.05 0.02 -0.04 6.97 6.89 1ripA3 HIS 48 HE1 -0.02 -0.16 -0.01 -0.04 7.75 7.51 1ripA3 ASP 49 H -0.22 0.12 0.17 -0.55 8.40 7.92 1ripA3 ASP 49 HA -0.13 0.05 0.44 -0.75 4.63 4.23 1ripA3 ASP 49 HB2 -0.12 -0.08 0.01 -0.04 2.71 2.48 1ripA3 ASP 49 HB3 -0.13 0.07 0.15 -0.04 2.70 2.75 1ripA3 GLU 50 H -0.06 0.19 0.19 -0.55 8.60 8.37 1ripA3 GLU 50 HA -0.04 0.17 0.93 -0.75 4.29 4.60 1ripA3 GLU 50 HB2 0.12 0.14 -0.04 -0.04 2.09 2.27 1ripA3 GLU 50 HB3 0.11 0.01 0.13 -0.04 1.99 2.21 1ripA3 GLU 50 HG2 0.09 -0.00 -0.03 -0.04 2.34 2.36 1ripA3 GLU 50 HG3 0.24 -0.01 0.07 -0.04 2.34 2.60 1ripA3 HIS 51 H -0.07 0.25 0.10 -0.55 8.41 8.14 1ripA3 HIS 51 HA 0.01 0.08 0.33 -0.75 4.63 4.29 1ripA3 HIS 51 HB2 0.02 0.39 -0.01 -0.04 3.26 3.62 1ripA3 HIS 51 HB3 0.01 -0.05 0.23 -0.04 3.20 3.35 1ripA3 HIS 51 HD2 0.03 0.05 -0.07 -0.04 6.97 6.93 1ripA3 HIS 51 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 1ripA3 ASN 52 H -0.01 0.06 -0.29 -0.55 8.53 7.75 1ripA3 ASN 52 HA -0.01 0.06 0.22 -0.75 4.76 4.28 1ripA3 ASN 52 HB2 0.04 0.03 -0.36 -0.04 2.88 2.55 1ripA3 ASN 52 HB3 0.03 -0.03 0.34 -0.04 2.79 3.09 1ripA3 ASN 52 HD21 0.01 -0.07 0.08 -0.04 7.03 7.01 1ripA3 ASN 52 HD22 0.00 0.03 0.02 -0.04 7.74 7.76 1ripA3 GLU 53 H 0.03 0.10 -0.43 -0.55 8.60 7.75 1ripA3 GLU 53 HA 0.03 0.12 0.36 -0.75 4.29 4.04 1ripA3 GLU 53 HB2 0.00 0.11 0.03 -0.04 2.09 2.18 1ripA3 GLU 53 HB3 0.00 -0.03 0.10 -0.04 1.99 2.03 1ripA3 GLU 53 HG2 -0.02 -0.10 -0.92 -0.04 2.34 1.26 1ripA3 GLU 53 HG3 -0.02 -0.13 -0.15 -0.04 2.34 2.01 1ripA3 ALA 54 H 0.04 0.06 -1.14 -0.55 8.40 6.80 1ripA3 ALA 54 HA 0.01 0.00 0.29 -0.75 4.34 3.89 1ripA3 ALA 54 HB3 -0.01 0.03 0.01 -0.04 1.41 1.41 1ripA3 LYS 55 H 0.00 0.11 -0.07 -0.55 8.42 7.91 1ripA3 LYS 55 HA -0.00 -0.05 0.35 -0.75 4.32 3.86 1ripA3 LYS 55 HB2 -0.00 -0.12 -0.23 -0.04 1.87 1.47 1ripA3 LYS 55 HB3 -0.00 0.21 0.40 -0.04 1.79 2.36 1ripA3 LYS 55 HG2 -0.00 -0.06 -0.04 -0.04 1.46 1.32 1ripA3 LYS 55 HG3 -0.00 0.13 -0.03 -0.04 1.46 1.52 1ripA3 LYS 55 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 1ripA3 LYS 55 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 1ripA3 LYS 55 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1ripA3 LYS 55 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1ripA3 VAL 56 H 0.00 0.60 -0.93 -0.55 8.24 7.37 1ripA3 VAL 56 HA -0.00 -0.04 0.29 -0.75 4.13 3.62 1ripA3 VAL 56 HB -0.01 -0.26 -0.23 -0.04 2.12 1.57 1ripA3 VAL 56 HG13 -0.00 -0.02 -0.39 -0.04 0.97 0.52 1ripA3 VAL 56 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 1ripA3 GLY 57 H -0.01 -0.14 -0.01 -0.55 8.43 7.72 1ripA3 GLY 57 HA2 -0.02 -0.23 0.48 -0.51 4.01 3.73 1ripA3 GLY 57 HA3 -0.02 0.00 0.44 -0.51 4.01 3.93 1ripA3 ASP 58 H -0.01 0.38 0.17 -0.55 8.40 8.39 1ripA3 ASP 58 HA -0.01 0.21 0.87 -0.75 4.63 4.94 1ripA3 ASP 58 HB2 -0.00 -0.05 -0.04 -0.04 2.71 2.58 1ripA3 ASP 58 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.71 1ripA3 ILE 59 H -0.01 0.50 0.20 -0.55 8.25 8.40 1ripA3 ILE 59 HA -0.01 -0.01 0.33 -0.75 4.18 3.74 1ripA3 ILE 59 HB -0.00 0.15 0.03 -0.04 1.89 2.03 1ripA3 ILE 59 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.41 1ripA3 ILE 59 HG13 -0.01 -0.10 -0.08 -0.04 1.21 0.98 1ripA3 ILE 59 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 1ripA3 ILE 59 HD13 -0.01 0.02 0.09 -0.04 0.88 0.94 1ripA3 VAL 60 H 0.01 0.86 -0.17 -0.55 8.24 8.38 1ripA3 VAL 60 HA 0.02 0.04 -0.33 -0.75 4.13 3.10 1ripA3 VAL 60 HB 0.03 0.25 0.18 -0.04 2.12 2.53 1ripA3 VAL 60 HG13 0.06 -0.09 0.05 -0.04 0.97 0.94 1ripA3 VAL 60 HG23 0.02 0.16 0.07 -0.04 0.95 1.16 1ripA3 LYS 61 H 0.05 0.06 0.05 -0.55 8.42 8.03 1ripA3 LYS 61 HA 0.06 -0.04 0.39 -0.75 4.32 3.97 1ripA3 LYS 61 HB2 0.03 0.25 0.32 -0.04 1.87 2.43 1ripA3 LYS 61 HB3 0.03 -0.01 0.17 -0.04 1.79 1.94 1ripA3 LYS 61 HG2 0.02 -0.14 -0.31 -0.04 1.46 0.99 1ripA3 LYS 61 HG3 0.02 0.24 -0.60 -0.04 1.46 1.07 1ripA3 LYS 61 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 1ripA3 LYS 61 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1ripA3 LYS 61 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.86 1ripA3 LYS 61 HE3 0.01 0.02 -0.12 -0.04 2.99 2.86 1ripA3 ILE 62 H 0.05 0.40 0.10 -0.55 8.25 8.26 1ripA3 ILE 62 HA 0.07 -0.06 -0.44 -0.75 4.18 2.99 1ripA3 ILE 62 HB 0.19 0.10 -0.22 -0.04 1.89 1.92 1ripA3 ILE 62 HG12 0.22 0.10 -0.42 -0.04 1.49 1.35 1ripA3 ILE 62 HG13 0.13 -0.29 -0.60 -0.04 1.21 0.41 1ripA3 ILE 62 HG23 0.14 -0.04 0.08 -0.04 0.93 1.06 1ripA3 ILE 62 HD13 0.16 0.12 -0.26 -0.04 0.88 0.86 1ripA3 MET 63 H 0.13 0.37 -0.13 -0.55 8.47 8.30 1ripA3 MET 63 HA -0.11 0.04 -0.89 -0.75 4.52 2.81 1ripA3 MET 63 HB2 -0.07 -0.44 0.16 -0.04 2.15 1.76 1ripA3 MET 63 HB3 -0.04 0.17 0.42 -0.04 2.03 2.54 1ripA3 MET 63 HG2 0.01 0.15 -0.55 -0.04 2.63 2.20 1ripA3 MET 63 HG3 0.02 0.26 -0.63 -0.04 2.56 2.17 1ripA3 MET 63 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.04 1ripA3 GLU 64 H -0.12 -0.02 -0.34 -0.55 8.60 7.57 1ripA3 GLU 64 HA -0.05 0.02 0.27 -0.75 4.29 3.78 1ripA3 GLU 64 HB2 0.06 -0.04 0.59 -0.04 2.09 2.65 1ripA3 GLU 64 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 1ripA3 GLU 64 HG2 -0.01 -0.22 -0.82 -0.04 2.34 1.25 1ripA3 GLU 64 HG3 0.04 0.14 -0.47 -0.04 2.34 2.01 1ripA3 THR 65 H -0.25 0.19 -0.03 -0.55 8.28 7.64 1ripA3 THR 65 HA 0.15 0.09 0.51 -0.75 4.39 4.38 1ripA3 THR 65 HB -0.12 0.02 0.14 -0.04 4.32 4.32 1ripA3 THR 65 HG23 -1.83 -0.04 0.02 -0.04 1.22 -0.67 1ripA3 ARG 66 H -0.06 -0.09 -0.83 -0.55 8.46 6.93 1ripA3 ARG 66 HA -0.04 0.07 0.34 -0.75 4.34 3.96 1ripA3 ARG 66 HB2 -0.04 -0.01 -0.08 -0.04 1.90 1.73 1ripA3 ARG 66 HB3 -0.03 -0.01 -0.00 -0.04 1.80 1.71 1ripA3 ARG 66 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.60 1ripA3 ARG 66 HG3 -0.05 -0.12 -0.02 -0.04 1.67 1.44 1ripA3 ARG 66 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 1ripA3 ARG 66 HD3 -0.03 0.11 -0.01 -0.04 3.22 3.24 1ripA3 PRO 67 HA -0.02 0.09 0.40 -0.51 4.44 4.41 1ripA3 PRO 67 HB2 -0.01 0.07 0.09 -0.04 2.28 2.38 1ripA3 PRO 67 HB3 -0.01 0.03 0.13 -0.04 2.02 2.12 1ripA3 PRO 67 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 1ripA3 PRO 67 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1ripA3 PRO 67 HD2 -0.02 0.06 0.20 -0.04 3.68 3.87 1ripA3 PRO 67 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 1ripA3 LEU 68 H -0.02 0.01 -0.03 -0.55 8.37 7.78 1ripA3 LEU 68 HA -0.02 -0.03 0.26 -0.75 4.35 3.81 1ripA3 LEU 68 HB2 -0.04 0.12 -0.63 -0.04 1.64 1.05 1ripA3 LEU 68 HB3 -0.03 0.02 0.11 -0.04 1.64 1.70 1ripA3 LEU 68 HG -0.02 -0.03 0.03 -0.04 1.64 1.59 1ripA3 LEU 68 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 1ripA3 LEU 68 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.76 1ripA3 SER 69 H -0.02 0.09 0.12 -0.55 8.46 8.11 1ripA3 SER 69 HA -0.02 0.26 0.65 -0.75 4.49 4.62 1ripA3 SER 69 HB2 -0.02 -0.06 -0.15 -0.04 3.95 3.69 1ripA3 SER 69 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 1ripA3 ALA 70 H -0.02 0.13 0.09 -0.55 8.40 8.06 1ripA3 ALA 70 HA -0.02 0.02 0.39 -0.75 4.34 3.98 1ripA3 ALA 70 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 1ripA3 THR 71 H -0.03 0.20 0.22 -0.55 8.28 8.13 1ripA3 THR 71 HA -0.05 -0.03 0.31 -0.75 4.39 3.86 1ripA3 THR 71 HB -0.04 0.22 0.29 -0.04 4.32 4.76 1ripA3 THR 71 HG23 -0.02 -0.07 -0.21 -0.04 1.22 0.88 1ripA3 LYS 72 H -0.07 0.03 0.12 -0.55 8.42 7.94 1ripA3 LYS 72 HA -0.03 0.18 0.87 -0.75 4.32 4.58 1ripA3 LYS 72 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.77 1ripA3 LYS 72 HB3 -0.03 0.04 -0.00 -0.04 1.79 1.75 1ripA3 LYS 72 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.44 1ripA3 LYS 72 HG3 -0.03 -0.15 -0.52 -0.04 1.46 0.72 1ripA3 LYS 72 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.54 1ripA3 LYS 72 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.57 1ripA3 LYS 72 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 1ripA3 LYS 72 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1ripA3 ARG 73 H -0.14 -0.05 0.09 -0.55 8.46 7.82 1ripA3 ARG 73 HA -0.48 -0.02 0.39 -0.75 4.34 3.47 1ripA3 ARG 73 HB2 -0.14 0.03 -0.56 -0.04 1.90 1.19 1ripA3 ARG 73 HB3 -0.22 0.10 0.04 -0.04 1.80 1.67 1ripA3 ARG 73 HG2 -0.72 0.02 0.03 -0.04 1.67 0.97 1ripA3 ARG 73 HG3 -0.32 -0.06 0.02 -0.04 1.67 1.26 1ripA3 ARG 73 HD2 -0.06 -0.00 -0.11 -0.04 3.22 3.01 1ripA3 ARG 73 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.15 1ripA3 PHE 74 H -1.16 0.02 0.05 -0.55 8.34 6.69 1ripA3 PHE 74 HA -0.05 0.10 0.40 -0.75 4.62 4.33 1ripA3 PHE 74 HB2 -0.02 -0.16 -0.34 -0.04 3.15 2.59 1ripA3 PHE 74 HB3 -0.21 -0.14 -1.02 -0.04 3.06 1.65 1ripA3 PHE 74 HD2 0.05 0.01 -0.02 -0.04 7.28 7.28 1ripA3 PHE 74 HE2 0.26 0.07 -0.04 -0.04 7.38 7.64 1ripA3 PHE 74 HZ 0.22 0.18 -0.00 -0.04 7.32 7.68 1ripA3 ARG 75 H 0.09 0.03 0.21 -0.55 8.46 8.24 1ripA3 ARG 75 HA 0.15 0.19 0.85 -0.75 4.34 4.77 1ripA3 ARG 75 HB2 0.04 0.25 -0.03 -0.04 1.90 2.12 1ripA3 ARG 75 HB3 0.04 -0.10 0.09 -0.04 1.80 1.79 1ripA3 ARG 75 HG2 0.08 -0.06 0.11 -0.04 1.67 1.75 1ripA3 ARG 75 HG3 0.06 0.18 0.01 -0.04 1.67 1.88 1ripA3 ARG 75 HD2 0.04 -0.15 -0.02 -0.04 3.22 3.05 1ripA3 ARG 75 HD3 0.04 0.07 -0.00 -0.04 3.22 3.28 1ripA3 LEU 76 H 0.05 0.21 0.04 -0.55 8.37 8.12 1ripA3 LEU 76 HA 0.02 0.06 0.27 -0.75 4.35 3.95 1ripA3 LEU 76 HB2 0.03 0.22 0.17 -0.04 1.64 2.03 1ripA3 LEU 76 HB3 0.04 -0.17 -0.30 -0.04 1.64 1.18 1ripA3 LEU 76 HG 0.01 0.04 -0.01 -0.04 1.64 1.64 1ripA3 LEU 76 HD13 0.01 0.04 0.03 -0.04 0.93 0.96 1ripA3 LEU 76 HD23 0.02 -0.07 -0.15 -0.04 0.89 0.65 1ripA3 VAL 77 H 0.04 0.10 -0.05 -0.55 8.24 7.79 1ripA3 VAL 77 HA 0.02 0.01 0.33 -0.75 4.13 3.73 1ripA3 VAL 77 HB 0.01 0.14 0.51 -0.04 2.12 2.73 1ripA3 VAL 77 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.69 1ripA3 VAL 77 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1ripA3 GLU 78 H 0.03 -0.05 -0.23 -0.55 8.60 7.81 1ripA3 GLU 78 HA 0.04 -0.01 -0.24 -0.75 4.29 3.32 1ripA3 GLU 78 HB2 0.03 -0.08 0.11 -0.04 2.09 2.11 1ripA3 GLU 78 HB3 0.03 -0.08 -0.47 -0.04 1.99 1.43 1ripA3 GLU 78 HG2 0.00 -0.01 0.13 -0.04 2.34 2.43 1ripA3 GLU 78 HG3 0.01 -0.02 -0.31 -0.04 2.34 1.98 1ripA3 ILE 79 H 0.02 0.00 0.18 -0.55 8.25 7.90 1ripA3 ILE 79 HA 0.00 -0.00 0.33 -0.75 4.18 3.76 1ripA3 ILE 79 HB 0.01 0.25 0.54 -0.04 1.89 2.64 1ripA3 ILE 79 HG12 0.00 -0.05 0.12 -0.04 1.49 1.53 1ripA3 ILE 79 HG13 0.00 -0.06 0.08 -0.04 1.21 1.19 1ripA3 ILE 79 HG23 0.01 0.05 -0.05 -0.04 0.93 0.90 1ripA3 ILE 79 HD13 0.00 0.01 0.06 -0.04 0.88 0.91 1ripA3 VAL 80 H 0.00 0.19 0.11 -0.55 8.24 8.00 1ripA3 VAL 80 HA 0.00 -0.33 -0.42 -0.75 4.13 2.63 1ripA3 VAL 80 HB 0.00 0.20 0.30 -0.04 2.12 2.58 1ripA3 VAL 80 HG13 -0.00 -0.04 -0.40 -0.04 0.97 0.48 1ripA3 VAL 80 HG23 -0.00 -0.05 -0.12 -0.04 0.95 0.73 1ripA3 GLU 81 H 0.00 0.23 0.08 -0.55 8.60 8.37 1ripA3 GLU 81 HA -0.00 0.03 0.33 -0.75 4.29 3.89 1ripA3 GLU 81 HB2 -0.00 -0.04 -0.60 -0.04 2.09 1.41 1ripA3 GLU 81 HB3 -0.00 0.11 0.03 -0.04 1.99 2.09 1ripA3 GLU 81 HG2 -0.00 -0.08 0.25 -0.04 2.34 2.46 1ripA3 GLU 81 HG3 -0.00 0.05 0.25 -0.04 2.34 2.60 1ripA3 LYS 82 H -0.00 0.18 0.16 -0.55 8.42 8.21 1ripA3 LYS 82 HA -0.00 0.14 0.89 -0.75 4.32 4.60 1ripA3 LYS 82 HB2 -0.00 -0.01 0.01 -0.04 1.87 1.82 1ripA3 LYS 82 HB3 -0.00 0.02 0.11 -0.04 1.79 1.88 1ripA3 LYS 82 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.38 1ripA3 LYS 82 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1ripA3 LYS 82 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1ripA3 LYS 82 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1ripA3 LYS 82 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1ripA3 LYS 82 HE3 -0.00 0.04 -0.24 -0.04 2.99 2.75 1ripA3 ALA 83 H -0.00 0.10 0.07 -0.55 8.40 8.02 1ripA3 ALA 83 HA -0.00 -0.02 0.41 -0.75 4.34 3.98 1ripA3 ALA 83 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.38 1ripA3 VAL 84 H -0.00 0.26 0.14 -0.55 8.24 8.09 1ripA3 VAL 84 HA -0.00 0.04 0.23 -0.75 4.13 3.64 1ripA3 VAL 84 HB -0.00 0.58 0.32 -0.04 2.12 2.97 1ripA3 VAL 84 HG13 -0.00 -0.04 -0.35 -0.04 0.97 0.54 1ripA3 VAL 84 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 1ripA3 ARG 85 H -0.00 0.14 -0.02 -0.55 8.46 8.03 1ripA3 ARG 85 HA -0.00 0.07 0.15 -0.75 4.34 3.80 1ripA3 ARG 85 HB2 -0.00 0.18 0.43 -0.04 1.90 2.47 1ripA3 ARG 85 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.82 1ripA3 ARG 85 HG2 -0.00 -0.15 -0.69 -0.04 1.67 0.79 1ripA3 ARG 85 HG3 -0.00 0.03 -0.29 -0.04 1.67 1.37 1ripA3 ARG 85 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 1ripA3 ARG 85 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.10