============================================================================= 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 -0.644 5.223 2.637 -99.200 -91.000 TYR 25 0.840 -7.261 13.849 -0.155 -99.200 -91.000 HIS 28 0.900 -10.461 15.586 4.658 -99.200 -91.000 TYR 31 0.840 -17.558 14.118 9.002 -99.200 -91.000 TYR 37 0.840 -8.703 9.698 4.191 -99.200 -91.000 TYR 41 0.840 -1.281 1.710 -0.193 -99.200 -91.000 HIS 44 0.900 10.677 -9.429 -2.448 -99.200 -91.000 HIS 47 0.900 11.859 -9.149 6.688 -99.200 -91.000 PHE 70 1.000 6.148 1.937 -5.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ripA5 GLN 5 HA -0.02 0.00 0.18 -0.75 4.36 3.76 1ripA5 GLN 5 HB2 -0.03 -0.03 -0.02 -0.04 2.15 2.03 1ripA5 GLN 5 HB3 -0.03 0.01 0.03 -0.04 2.02 2.00 1ripA5 GLN 5 HG2 -0.02 0.01 0.05 -0.04 2.40 2.40 1ripA5 GLN 5 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.35 1ripA5 GLN 5 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1ripA5 GLN 5 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 1ripA5 ARG 6 H -0.04 0.09 0.15 -0.55 8.46 8.11 1ripA5 ARG 6 HA -0.08 0.21 0.91 -0.75 4.34 4.63 1ripA5 ARG 6 HB2 -0.06 -0.06 0.06 -0.04 1.90 1.81 1ripA5 ARG 6 HB3 -0.08 0.01 -0.04 -0.04 1.80 1.65 1ripA5 ARG 6 HG2 -0.08 -0.05 0.00 -0.04 1.67 1.50 1ripA5 ARG 6 HG3 -0.10 0.04 0.08 -0.04 1.67 1.65 1ripA5 ARG 6 HD2 -0.06 0.25 -0.31 -0.04 3.22 3.07 1ripA5 ARG 6 HD3 -0.05 -0.06 -0.17 -0.04 3.22 2.90 1ripA5 LYS 7 H -0.04 -0.05 0.12 -0.55 8.42 7.90 1ripA5 LYS 7 HA -0.04 0.09 0.48 -0.75 4.32 4.10 1ripA5 LYS 7 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 1ripA5 LYS 7 HB3 0.01 -0.11 0.13 -0.04 1.79 1.77 1ripA5 LYS 7 HG2 -0.02 0.05 0.05 -0.04 1.46 1.50 1ripA5 LYS 7 HG3 -0.02 -0.00 0.12 -0.04 1.46 1.51 1ripA5 LYS 7 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1ripA5 LYS 7 HD3 -0.00 0.00 0.04 -0.04 1.68 1.69 1ripA5 LYS 7 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 1ripA5 LYS 7 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1ripA5 VAL 8 H 0.02 -0.06 0.19 -0.55 8.24 7.84 1ripA5 VAL 8 HA 0.07 -0.34 0.19 -0.75 4.13 3.29 1ripA5 VAL 8 HB 0.03 -0.15 0.29 -0.04 2.12 2.25 1ripA5 VAL 8 HG13 0.01 -0.07 -0.35 -0.04 0.97 0.51 1ripA5 VAL 8 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1ripA5 TYR 9 H 0.08 0.21 0.19 -0.55 8.29 8.21 1ripA5 TYR 9 HA 0.01 0.07 0.23 -0.75 4.56 4.12 1ripA5 TYR 9 HB2 0.16 0.43 -0.11 -0.04 3.06 3.49 1ripA5 TYR 9 HB3 0.21 -0.09 0.05 -0.04 2.98 3.12 1ripA5 TYR 9 HD2 0.08 0.16 0.09 -0.04 7.15 7.44 1ripA5 TYR 9 HE2 0.05 -0.08 -0.08 -0.04 6.85 6.70 1ripA5 VAL 10 H 0.15 0.26 -0.03 -0.55 8.24 8.08 1ripA5 VAL 10 HA -0.04 -0.16 0.14 -0.75 4.13 3.32 1ripA5 VAL 10 HB -0.02 0.02 0.01 -0.04 2.12 2.09 1ripA5 VAL 10 HG13 0.01 -0.14 0.28 -0.04 0.97 1.09 1ripA5 VAL 10 HG23 0.08 0.03 -0.31 -0.04 0.95 0.71 1ripA5 GLY 11 H -0.14 0.28 0.12 -0.55 8.43 8.14 1ripA5 GLY 11 HA2 -0.12 -0.01 0.25 -0.51 4.01 3.62 1ripA5 GLY 11 HA3 -0.32 0.18 0.67 -0.51 4.01 4.03 1ripA5 ARG 12 H -0.18 0.17 0.14 -0.55 8.46 8.05 1ripA5 ARG 12 HA -0.06 -0.06 0.30 -0.75 4.34 3.77 1ripA5 ARG 12 HB2 -0.09 0.03 -0.05 -0.04 1.90 1.74 1ripA5 ARG 12 HB3 -0.05 0.06 -0.40 -0.04 1.80 1.37 1ripA5 ARG 12 HG2 -0.02 0.03 -0.08 -0.04 1.67 1.56 1ripA5 ARG 12 HG3 -0.03 -0.08 -0.03 -0.04 1.67 1.49 1ripA5 ARG 12 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.10 1ripA5 ARG 12 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 1ripA5 VAL 13 H -0.03 0.01 -0.06 -0.55 8.24 7.60 1ripA5 VAL 13 HA -0.01 -0.22 0.11 -0.75 4.13 3.26 1ripA5 VAL 13 HB -0.00 -0.14 -0.08 -0.04 2.12 1.85 1ripA5 VAL 13 HG13 -0.00 0.04 -0.01 -0.04 0.97 0.95 1ripA5 VAL 13 HG23 -0.01 0.08 -0.53 -0.04 0.95 0.45 1ripA5 VAL 14 H -0.00 0.18 -0.40 -0.55 8.24 7.48 1ripA5 VAL 14 HA -0.01 0.42 0.46 -0.75 4.13 4.24 1ripA5 VAL 14 HB -0.03 -0.19 0.41 -0.04 2.12 2.27 1ripA5 VAL 14 HG13 -0.04 -0.04 -0.24 -0.04 0.97 0.61 1ripA5 VAL 14 HG23 -0.06 0.05 -0.20 -0.04 0.95 0.71 1ripA5 SER 15 H 0.00 -0.15 -0.53 -0.55 8.46 7.24 1ripA5 SER 15 HA 0.03 0.21 0.61 -0.75 4.49 4.58 1ripA5 SER 15 HB2 0.02 -0.39 0.20 -0.04 3.95 3.74 1ripA5 SER 15 HB3 0.03 0.08 0.00 -0.04 3.93 4.00 1ripA5 ASP 16 H 0.01 -0.05 -0.11 -0.55 8.40 7.70 1ripA5 ASP 16 HA 0.01 -0.00 0.32 -0.75 4.63 4.20 1ripA5 ASP 16 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 1ripA5 ASP 16 HB3 0.01 -0.09 -0.37 -0.04 2.70 2.21 1ripA5 LYS 17 H 0.01 -0.15 -0.19 -0.55 8.42 7.53 1ripA5 LYS 17 HA 0.01 -0.08 0.37 -0.75 4.32 3.86 1ripA5 LYS 17 HB2 0.01 0.06 -0.32 -0.04 1.87 1.57 1ripA5 LYS 17 HB3 0.01 0.08 0.23 -0.04 1.79 2.06 1ripA5 LYS 17 HG2 0.01 -0.16 0.10 -0.04 1.46 1.37 1ripA5 LYS 17 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 1ripA5 LYS 17 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1ripA5 LYS 17 HD3 0.00 0.06 0.02 -0.04 1.68 1.72 1ripA5 LYS 17 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1ripA5 LYS 17 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 1ripA5 MET 18 H 0.01 0.06 0.17 -0.55 8.47 8.15 1ripA5 MET 18 HA 0.00 0.10 0.30 -0.75 4.52 4.17 1ripA5 MET 18 HB2 0.01 0.31 0.44 -0.04 2.15 2.87 1ripA5 MET 18 HB3 0.01 -0.27 -0.23 -0.04 2.03 1.49 1ripA5 MET 18 HG2 -0.00 -0.13 -0.10 -0.04 2.63 2.36 1ripA5 MET 18 HG3 0.00 0.01 0.16 -0.04 2.56 2.69 1ripA5 MET 18 HE3 0.01 -0.06 0.08 -0.04 2.10 2.09 1ripA5 ASP 19 H 0.01 -0.04 0.12 -0.55 8.40 7.94 1ripA5 ASP 19 HA 0.01 0.01 0.31 -0.75 4.63 4.21 1ripA5 ASP 19 HB2 0.00 0.06 -0.53 -0.04 2.71 2.20 1ripA5 ASP 19 HB3 0.00 0.05 0.28 -0.04 2.70 2.99 1ripA5 LYS 20 H 0.00 -0.15 -0.47 -0.55 8.42 7.25 1ripA5 LYS 20 HA -0.02 0.18 0.75 -0.75 4.32 4.49 1ripA5 LYS 20 HB2 -0.01 0.13 -0.27 -0.04 1.87 1.68 1ripA5 LYS 20 HB3 -0.01 0.01 0.06 -0.04 1.79 1.80 1ripA5 LYS 20 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 1ripA5 LYS 20 HG3 -0.05 -0.06 -0.10 -0.04 1.46 1.22 1ripA5 LYS 20 HD2 -0.02 0.11 0.01 -0.04 1.69 1.75 1ripA5 LYS 20 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1ripA5 LYS 20 HE2 -0.05 -0.05 0.05 -0.04 2.99 2.91 1ripA5 LYS 20 HE3 -0.02 0.02 0.06 -0.04 2.99 3.01 1ripA5 THR 21 H 0.00 0.21 0.04 -0.55 8.28 7.98 1ripA5 THR 21 HA 0.03 -0.18 0.31 -0.75 4.39 3.80 1ripA5 THR 21 HB 0.06 0.16 0.51 -0.04 4.32 5.01 1ripA5 THR 21 HG23 -0.11 -0.04 -0.38 -0.04 1.22 0.66 1ripA5 ILE 22 H 0.05 0.07 0.32 -0.55 8.25 8.14 1ripA5 ILE 22 HA 0.04 0.02 0.76 -0.75 4.18 4.25 1ripA5 ILE 22 HB 0.02 0.02 -0.37 -0.04 1.89 1.51 1ripA5 ILE 22 HG12 0.05 0.03 0.01 -0.04 1.49 1.54 1ripA5 ILE 22 HG13 0.06 -0.24 0.19 -0.04 1.21 1.19 1ripA5 ILE 22 HG23 0.03 -0.02 0.06 -0.04 0.93 0.95 1ripA5 ILE 22 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.66 1ripA5 THR 23 H 0.04 -0.24 0.52 -0.55 8.28 8.05 1ripA5 THR 23 HA 0.05 0.15 0.65 -0.75 4.39 4.48 1ripA5 THR 23 HB 0.02 0.08 -0.05 -0.04 4.32 4.33 1ripA5 THR 23 HG23 0.03 0.03 0.17 -0.04 1.22 1.41 1ripA5 VAL 24 H 0.05 0.23 0.06 -0.55 8.24 8.03 1ripA5 VAL 24 HA -0.01 -0.32 0.35 -0.75 4.13 3.40 1ripA5 VAL 24 HB -0.04 -0.01 0.06 -0.04 2.12 2.09 1ripA5 VAL 24 HG13 0.07 -0.11 -0.71 -0.04 0.97 0.18 1ripA5 VAL 24 HG23 -0.26 -0.01 -0.29 -0.04 0.95 0.36 1ripA5 LEU 25 H -0.10 0.23 -0.18 -0.55 8.37 7.77 1ripA5 LEU 25 HA 0.37 -0.20 0.27 -0.75 4.35 4.04 1ripA5 LEU 25 HB2 -0.02 -0.03 -0.29 -0.04 1.64 1.26 1ripA5 LEU 25 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 1ripA5 LEU 25 HG 0.08 -0.14 0.14 -0.04 1.64 1.68 1ripA5 LEU 25 HD13 0.02 -0.06 0.08 -0.04 0.93 0.93 1ripA5 LEU 25 HD23 0.04 -0.04 0.08 -0.04 0.89 0.93 1ripA5 VAL 26 H 0.19 0.00 0.07 -0.55 8.24 7.95 1ripA5 VAL 26 HA -0.25 -0.05 0.42 -0.75 4.13 3.50 1ripA5 VAL 26 HB -1.97 0.15 -0.27 -0.04 2.12 -0.01 1ripA5 VAL 26 HG13 -0.20 0.02 0.07 -0.04 0.97 0.82 1ripA5 VAL 26 HG23 -1.64 -0.18 -0.63 -0.04 0.95 -1.54 1ripA5 GLU 27 H 0.03 0.04 0.08 -0.55 8.60 8.20 1ripA5 GLU 27 HA 0.19 -0.03 0.14 -0.75 4.29 3.84 1ripA5 GLU 27 HB2 0.18 0.05 0.17 -0.04 2.09 2.45 1ripA5 GLU 27 HB3 0.27 0.04 0.28 -0.04 1.99 2.54 1ripA5 GLU 27 HG2 0.18 0.05 0.13 -0.04 2.34 2.66 1ripA5 GLU 27 HG3 0.10 -0.02 0.16 -0.04 2.34 2.54 1ripA5 THR 28 H 0.09 0.15 0.16 -0.55 8.28 8.13 1ripA5 THR 28 HA 0.38 0.14 0.32 -0.75 4.39 4.47 1ripA5 THR 28 HB 0.41 0.34 0.50 -0.04 4.32 5.53 1ripA5 THR 28 HG23 0.23 -0.13 -0.45 -0.04 1.22 0.83 1ripA5 TYR 29 H 0.13 0.22 0.24 -0.55 8.29 8.33 1ripA5 TYR 29 HA -0.00 0.04 0.38 -0.75 4.56 4.22 1ripA5 TYR 29 HB2 0.26 -0.07 -0.26 -0.04 3.06 2.95 1ripA5 TYR 29 HB3 -0.05 0.16 0.44 -0.04 2.98 3.49 1ripA5 TYR 29 HD2 0.14 0.06 0.07 -0.04 7.15 7.38 1ripA5 TYR 29 HE2 0.19 0.03 0.06 -0.04 6.85 7.09 1ripA5 LYS 30 H -0.24 0.10 0.17 -0.55 8.42 7.89 1ripA5 LYS 30 HA -0.25 0.27 0.77 -0.75 4.32 4.35 1ripA5 LYS 30 HB2 -0.18 -0.07 0.20 -0.04 1.87 1.79 1ripA5 LYS 30 HB3 -0.30 0.11 -0.10 -0.04 1.79 1.46 1ripA5 LYS 30 HG2 -0.34 0.02 -0.06 -0.04 1.46 1.04 1ripA5 LYS 30 HG3 -0.15 -0.03 0.08 -0.04 1.46 1.31 1ripA5 LYS 30 HD2 -0.52 0.07 -0.07 -0.04 1.69 1.13 1ripA5 LYS 30 HD3 -1.04 0.03 0.02 -0.04 1.68 0.64 1ripA5 LYS 30 HE2 -0.09 -0.03 0.02 -0.04 2.99 2.85 1ripA5 LYS 30 HE3 -0.15 0.03 0.00 -0.04 2.99 2.83 1ripA5 LYS 31 H -0.12 0.18 0.12 -0.55 8.42 8.05 1ripA5 LYS 31 HA -0.07 0.24 0.84 -0.75 4.32 4.57 1ripA5 LYS 31 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.86 1ripA5 LYS 31 HB3 0.08 0.04 0.05 -0.04 1.79 1.91 1ripA5 LYS 31 HG2 0.03 0.08 -0.07 -0.04 1.46 1.46 1ripA5 LYS 31 HG3 -0.04 -0.01 -0.10 -0.04 1.46 1.27 1ripA5 LYS 31 HD2 0.07 0.02 0.00 -0.04 1.69 1.73 1ripA5 LYS 31 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.70 1ripA5 LYS 31 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ripA5 LYS 31 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1ripA5 HIS 32 H -0.09 -0.05 -0.19 -0.55 8.41 7.53 1ripA5 HIS 32 HA 0.04 0.00 0.27 -0.75 4.63 4.20 1ripA5 HIS 32 HB2 0.13 0.01 0.11 -0.04 3.26 3.47 1ripA5 HIS 32 HB3 0.18 -0.00 0.04 -0.04 3.20 3.37 1ripA5 HIS 32 HD2 0.43 0.17 -0.04 -0.04 6.97 7.48 1ripA5 HIS 32 HE1 0.16 0.33 -0.26 -0.04 7.75 7.94 1ripA5 PRO 33 HA 0.08 0.08 0.52 -0.51 4.44 4.61 1ripA5 PRO 33 HB2 0.01 0.04 -0.03 -0.04 2.28 2.27 1ripA5 PRO 33 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1ripA5 PRO 33 HG2 -0.12 -0.02 0.01 -0.04 2.03 1.85 1ripA5 PRO 33 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 1ripA5 PRO 33 HD2 -0.57 0.02 0.07 -0.04 3.68 3.16 1ripA5 PRO 33 HD3 0.02 0.09 0.12 -0.04 3.65 3.84 1ripA5 LEU 34 H 0.23 -0.06 -0.02 -0.55 8.37 7.96 1ripA5 LEU 34 HA 0.22 0.10 0.31 -0.75 4.35 4.23 1ripA5 LEU 34 HB2 0.08 0.14 -0.18 -0.04 1.64 1.65 1ripA5 LEU 34 HB3 0.11 -0.10 0.24 -0.04 1.64 1.85 1ripA5 LEU 34 HG 0.07 -0.08 0.13 -0.04 1.64 1.71 1ripA5 LEU 34 HD13 0.11 -0.03 0.03 -0.04 0.93 1.00 1ripA5 LEU 34 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.89 1ripA5 TYR 35 H 0.45 0.24 0.10 -0.55 8.29 8.52 1ripA5 TYR 35 HA 0.07 0.16 0.48 -0.75 4.56 4.52 1ripA5 TYR 35 HB2 -0.01 0.05 -0.43 -0.04 3.06 2.63 1ripA5 TYR 35 HB3 -0.05 -0.14 0.06 -0.04 2.98 2.81 1ripA5 TYR 35 HD2 -0.00 0.09 0.10 -0.04 7.15 7.30 1ripA5 TYR 35 HE2 -0.00 0.01 0.01 -0.04 6.85 6.82 1ripA5 GLY 36 H -0.19 0.14 0.03 -0.55 8.43 7.87 1ripA5 GLY 36 HA2 -0.06 0.24 0.79 -0.51 4.01 4.47 1ripA5 GLY 36 HA3 -0.22 0.04 0.35 -0.51 4.01 3.67 1ripA5 LYS 37 H -0.06 0.11 -0.16 -0.55 8.42 7.76 1ripA5 LYS 37 HA -0.04 0.27 0.84 -0.75 4.32 4.64 1ripA5 LYS 37 HB2 -0.02 -0.06 0.11 -0.04 1.87 1.86 1ripA5 LYS 37 HB3 0.06 0.05 -0.04 -0.04 1.79 1.81 1ripA5 LYS 37 HG2 -0.01 -0.15 -0.04 -0.04 1.46 1.22 1ripA5 LYS 37 HG3 -0.21 0.06 -0.21 -0.04 1.46 1.06 1ripA5 LYS 37 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.60 1ripA5 LYS 37 HD3 0.07 0.02 -0.04 -0.04 1.68 1.68 1ripA5 LYS 37 HE2 -0.09 0.05 -0.06 -0.04 2.99 2.84 1ripA5 LYS 37 HE3 -0.08 -0.08 -0.08 -0.04 2.99 2.71 1ripA5 ARG 38 H -0.03 0.15 0.10 -0.55 8.46 8.12 1ripA5 ARG 38 HA 0.00 0.03 0.33 -0.75 4.34 3.95 1ripA5 ARG 38 HB2 -0.04 -0.07 -0.38 -0.04 1.90 1.37 1ripA5 ARG 38 HB3 0.18 0.03 0.24 -0.04 1.80 2.22 1ripA5 ARG 38 HG2 0.05 0.02 0.07 -0.04 1.67 1.77 1ripA5 ARG 38 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1ripA5 ARG 38 HD2 0.12 0.01 0.03 -0.04 3.22 3.34 1ripA5 ARG 38 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 1ripA5 VAL 39 H -0.07 0.09 -0.35 -0.55 8.24 7.35 1ripA5 VAL 39 HA -0.28 0.01 0.23 -0.75 4.13 3.33 1ripA5 VAL 39 HB -1.33 0.20 0.56 -0.04 2.12 1.51 1ripA5 VAL 39 HG13 0.33 0.04 -0.23 -0.04 0.97 1.07 1ripA5 VAL 39 HG23 -0.58 -0.00 0.07 -0.04 0.95 0.40 1ripA5 LYS 40 H -0.31 0.21 -0.03 -0.55 8.42 7.74 1ripA5 LYS 40 HA -0.49 0.02 0.27 -0.75 4.32 3.36 1ripA5 LYS 40 HB2 -0.15 0.12 0.41 -0.04 1.87 2.21 1ripA5 LYS 40 HB3 -0.12 -0.03 -0.16 -0.04 1.79 1.44 1ripA5 LYS 40 HG2 -0.08 -0.03 -0.09 -0.04 1.46 1.22 1ripA5 LYS 40 HG3 -0.12 -0.04 -0.34 -0.04 1.46 0.92 1ripA5 LYS 40 HD2 -0.13 -0.05 0.04 -0.04 1.69 1.51 1ripA5 LYS 40 HD3 -0.21 0.03 0.11 -0.04 1.68 1.57 1ripA5 LYS 40 HE2 -0.10 0.05 0.06 -0.04 2.99 2.95 1ripA5 LYS 40 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.88 1ripA5 TYR 41 H 0.01 0.07 -0.10 -0.55 8.29 7.71 1ripA5 TYR 41 HA 0.08 0.08 0.17 -0.75 4.56 4.14 1ripA5 TYR 41 HB2 0.06 0.08 0.61 -0.04 3.06 3.77 1ripA5 TYR 41 HB3 0.13 -0.27 0.29 -0.04 2.98 3.08 1ripA5 TYR 41 HD2 0.07 -0.12 0.03 -0.04 7.15 7.09 1ripA5 TYR 41 HE2 0.12 -0.09 0.05 -0.04 6.85 6.88 1ripA5 SER 42 H 0.25 0.12 0.08 -0.55 8.46 8.36 1ripA5 SER 42 HA 0.07 -0.01 0.22 -0.75 4.49 4.02 1ripA5 SER 42 HB2 0.05 0.08 0.37 -0.04 3.95 4.42 1ripA5 SER 42 HB3 0.09 0.08 -0.02 -0.04 3.93 4.04 1ripA5 LYS 43 H 0.09 0.24 -0.02 -0.55 8.42 8.18 1ripA5 LYS 43 HA 0.18 -0.03 0.28 -0.75 4.32 4.00 1ripA5 LYS 43 HB2 0.08 -0.03 0.12 -0.04 1.87 2.00 1ripA5 LYS 43 HB3 0.09 -0.10 0.21 -0.04 1.79 1.95 1ripA5 LYS 43 HG2 0.05 0.23 -0.13 -0.04 1.46 1.57 1ripA5 LYS 43 HG3 0.06 -0.18 -0.91 -0.04 1.46 0.39 1ripA5 LYS 43 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.63 1ripA5 LYS 43 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 1ripA5 LYS 43 HE2 0.02 0.03 -0.09 -0.04 2.99 2.92 1ripA5 LYS 43 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.87 1ripA5 LYS 44 H 0.14 0.05 0.14 -0.55 8.42 8.20 1ripA5 LYS 44 HA -0.04 -0.02 0.33 -0.75 4.32 3.84 1ripA5 LYS 44 HB2 -0.15 -0.05 0.07 -0.04 1.87 1.70 1ripA5 LYS 44 HB3 -0.08 -0.11 -0.34 -0.04 1.79 1.22 1ripA5 LYS 44 HG2 -0.21 0.01 0.25 -0.04 1.46 1.47 1ripA5 LYS 44 HG3 -1.10 0.02 0.40 -0.04 1.46 0.74 1ripA5 LYS 44 HD2 -0.33 -0.00 0.08 -0.04 1.69 1.39 1ripA5 LYS 44 HD3 -0.37 -0.07 0.01 -0.04 1.68 1.22 1ripA5 LYS 44 HE2 -0.09 -0.03 -0.00 -0.04 2.99 2.83 1ripA5 LYS 44 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.82 1ripA5 TYR 45 H 0.13 0.15 -0.04 -0.55 8.29 7.97 1ripA5 TYR 45 HA 0.00 0.22 0.62 -0.75 4.56 4.65 1ripA5 TYR 45 HB2 -0.09 -0.37 -0.22 -0.04 3.06 2.34 1ripA5 TYR 45 HB3 -0.10 0.16 -0.13 -0.04 2.98 2.87 1ripA5 TYR 45 HD2 -0.14 -0.14 -0.45 -0.04 7.15 6.38 1ripA5 TYR 45 HE2 -0.60 -0.08 -0.29 -0.04 6.85 5.84 1ripA5 LYS 46 H 0.09 0.26 0.08 -0.55 8.42 8.30 1ripA5 LYS 46 HA 0.06 0.04 0.96 -0.75 4.32 4.63 1ripA5 LYS 46 HB2 0.25 0.03 -0.00 -0.04 1.87 2.10 1ripA5 LYS 46 HB3 0.14 -0.04 0.07 -0.04 1.79 1.93 1ripA5 LYS 46 HG2 0.07 0.05 -0.01 -0.04 1.46 1.53 1ripA5 LYS 46 HG3 0.08 -0.02 -0.33 -0.04 1.46 1.15 1ripA5 LYS 46 HD2 0.05 0.03 -0.06 -0.04 1.69 1.67 1ripA5 LYS 46 HD3 0.11 0.01 -0.08 -0.04 1.68 1.67 1ripA5 LYS 46 HE2 0.21 -0.01 -0.04 -0.04 2.99 3.11 1ripA5 LYS 46 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 1ripA5 ALA 47 H 0.04 -0.03 0.39 -0.55 8.40 8.25 1ripA5 ALA 47 HA -0.04 -0.03 0.41 -0.75 4.34 3.93 1ripA5 ALA 47 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 1ripA5 HIS 48 H 0.06 0.18 0.15 -0.55 8.41 8.25 1ripA5 HIS 48 HA -0.02 0.05 0.74 -0.75 4.63 4.65 1ripA5 HIS 48 HB2 -0.01 0.05 0.04 -0.04 3.26 3.30 1ripA5 HIS 48 HB3 -0.03 0.01 0.18 -0.04 3.20 3.31 1ripA5 HIS 48 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 1ripA5 HIS 48 HE1 -0.01 0.02 -0.17 -0.04 7.75 7.56 1ripA5 ASP 49 H 0.20 0.10 0.09 -0.55 8.40 8.24 1ripA5 ASP 49 HA -0.15 0.18 0.53 -0.75 4.63 4.44 1ripA5 ASP 49 HB2 0.01 -0.09 0.08 -0.04 2.71 2.66 1ripA5 ASP 49 HB3 0.04 -0.02 0.20 -0.04 2.70 2.87 1ripA5 GLU 50 H -0.51 0.46 0.16 -0.55 8.60 8.16 1ripA5 GLU 50 HA -0.34 0.03 0.55 -0.75 4.29 3.77 1ripA5 GLU 50 HB2 -0.94 0.00 0.01 -0.04 2.09 1.11 1ripA5 GLU 50 HB3 -0.42 0.07 0.08 -0.04 1.99 1.68 1ripA5 GLU 50 HG2 -0.08 -0.28 0.09 -0.04 2.34 2.03 1ripA5 GLU 50 HG3 -0.09 0.03 -0.01 -0.04 2.34 2.23 1ripA5 HIS 51 H 0.00 0.07 0.15 -0.55 8.41 8.09 1ripA5 HIS 51 HA -0.04 0.09 0.31 -0.75 4.63 4.23 1ripA5 HIS 51 HB2 -0.05 0.03 -0.52 -0.04 3.26 2.68 1ripA5 HIS 51 HB3 -0.03 -0.07 -0.03 -0.04 3.20 3.03 1ripA5 HIS 51 HD2 -0.03 -0.04 -0.02 -0.04 6.97 6.83 1ripA5 HIS 51 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 1ripA5 ASN 52 H 0.07 0.09 0.13 -0.55 8.53 8.27 1ripA5 ASN 52 HA 0.05 0.01 0.37 -0.75 4.76 4.44 1ripA5 ASN 52 HB2 0.04 -0.08 -0.40 -0.04 2.88 2.40 1ripA5 ASN 52 HB3 0.02 0.16 0.25 -0.04 2.79 3.18 1ripA5 ASN 52 HD21 0.01 0.04 0.06 -0.04 7.03 7.11 1ripA5 ASN 52 HD22 0.02 -0.01 0.06 -0.04 7.74 7.76 1ripA5 GLU 53 H 0.07 0.01 -0.69 -0.55 8.60 7.44 1ripA5 GLU 53 HA 0.01 0.20 0.81 -0.75 4.29 4.56 1ripA5 GLU 53 HB2 -0.01 0.02 0.18 -0.04 2.09 2.24 1ripA5 GLU 53 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.94 1ripA5 GLU 53 HG2 -0.05 0.06 -0.10 -0.04 2.34 2.21 1ripA5 GLU 53 HG3 0.07 -0.04 -0.16 -0.04 2.34 2.17 1ripA5 ALA 54 H 0.04 -0.06 -0.46 -0.55 8.40 7.38 1ripA5 ALA 54 HA 0.04 -0.04 0.24 -0.75 4.34 3.82 1ripA5 ALA 54 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 1ripA5 LYS 55 H 0.03 0.12 -0.04 -0.55 8.42 7.97 1ripA5 LYS 55 HA 0.02 0.09 0.27 -0.75 4.32 3.93 1ripA5 LYS 55 HB2 0.04 0.02 -0.42 -0.04 1.87 1.47 1ripA5 LYS 55 HB3 0.02 -0.17 0.02 -0.04 1.79 1.62 1ripA5 LYS 55 HG2 0.02 -0.09 -0.00 -0.04 1.46 1.35 1ripA5 LYS 55 HG3 0.02 0.11 0.08 -0.04 1.46 1.63 1ripA5 LYS 55 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 1ripA5 LYS 55 HD3 0.09 -0.01 -0.07 -0.04 1.68 1.64 1ripA5 LYS 55 HE2 0.05 -0.11 -0.08 -0.04 2.99 2.81 1ripA5 LYS 55 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1ripA5 VAL 56 H 0.02 0.17 -0.07 -0.55 8.24 7.82 1ripA5 VAL 56 HA 0.02 -0.11 0.41 -0.75 4.13 3.69 1ripA5 VAL 56 HB 0.02 0.16 -0.47 -0.04 2.12 1.79 1ripA5 VAL 56 HG13 0.02 -0.05 -0.10 -0.04 0.97 0.80 1ripA5 VAL 56 HG23 0.04 0.01 -0.07 -0.04 0.95 0.90 1ripA5 GLY 57 H 0.00 0.05 0.00 -0.55 8.43 7.95 1ripA5 GLY 57 HA2 -0.00 -0.13 0.28 -0.51 4.01 3.65 1ripA5 GLY 57 HA3 0.00 0.17 0.58 -0.51 4.01 4.26 1ripA5 ASP 58 H -0.01 0.34 0.07 -0.55 8.40 8.25 1ripA5 ASP 58 HA -0.01 0.22 0.76 -0.75 4.63 4.85 1ripA5 ASP 58 HB2 0.00 -0.14 -0.23 -0.04 2.71 2.31 1ripA5 ASP 58 HB3 -0.00 0.08 -0.06 -0.04 2.70 2.68 1ripA5 ILE 59 H -0.01 0.24 0.03 -0.55 8.25 7.95 1ripA5 ILE 59 HA -0.05 0.07 0.52 -0.75 4.18 3.97 1ripA5 ILE 59 HB -0.02 0.36 -0.14 -0.04 1.89 2.05 1ripA5 ILE 59 HG12 -0.02 -0.07 -0.14 -0.04 1.49 1.22 1ripA5 ILE 59 HG13 -0.01 0.02 0.08 -0.04 1.21 1.26 1ripA5 ILE 59 HG23 -0.04 -0.04 -0.19 -0.04 0.93 0.63 1ripA5 ILE 59 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1ripA5 VAL 60 H -0.05 0.65 -0.08 -0.55 8.24 8.20 1ripA5 VAL 60 HA -0.03 0.02 0.78 -0.75 4.13 4.15 1ripA5 VAL 60 HB -0.06 0.00 0.13 -0.04 2.12 2.15 1ripA5 VAL 60 HG13 -0.05 -0.03 0.06 -0.04 0.97 0.91 1ripA5 VAL 60 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.67 1ripA5 LYS 61 H -0.07 0.09 -0.01 -0.55 8.42 7.88 1ripA5 LYS 61 HA -0.06 -0.16 0.43 -0.75 4.32 3.78 1ripA5 LYS 61 HB2 -0.05 0.16 -0.50 -0.04 1.87 1.44 1ripA5 LYS 61 HB3 -0.04 -0.25 0.13 -0.04 1.79 1.59 1ripA5 LYS 61 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.28 1ripA5 LYS 61 HG3 -0.03 0.03 -0.24 -0.04 1.46 1.18 1ripA5 LYS 61 HD2 -0.02 -0.07 -1.02 -0.04 1.69 0.54 1ripA5 LYS 61 HD3 -0.03 0.32 -0.69 -0.04 1.68 1.25 1ripA5 LYS 61 HE2 -0.01 0.02 -0.14 -0.04 2.99 2.81 1ripA5 LYS 61 HE3 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1ripA5 ILE 62 H -0.03 0.19 0.04 -0.55 8.25 7.90 1ripA5 ILE 62 HA -0.13 -0.02 0.28 -0.75 4.18 3.56 1ripA5 ILE 62 HB -0.05 0.29 0.43 -0.04 1.89 2.51 1ripA5 ILE 62 HG12 -0.24 0.03 0.35 -0.04 1.49 1.59 1ripA5 ILE 62 HG13 0.06 -0.15 0.10 -0.04 1.21 1.18 1ripA5 ILE 62 HG23 -0.03 -0.04 -0.52 -0.04 0.93 0.30 1ripA5 ILE 62 HD13 0.21 -0.01 -0.32 -0.04 0.88 0.72 1ripA5 MET 63 H -0.00 0.17 0.04 -0.55 8.47 8.14 1ripA5 MET 63 HA 0.02 -0.34 0.33 -0.75 4.52 3.78 1ripA5 MET 63 HB2 -0.47 0.18 0.13 -0.04 2.15 1.95 1ripA5 MET 63 HB3 -0.04 -0.47 -0.23 -0.04 2.03 1.26 1ripA5 MET 63 HG2 -0.56 0.50 -0.49 -0.04 2.63 2.05 1ripA5 MET 63 HG3 -0.39 -0.50 -1.38 -0.04 2.56 0.25 1ripA5 MET 63 HE3 -0.34 -0.03 -0.03 -0.04 2.10 1.66 1ripA5 GLU 64 H 0.26 -0.34 0.29 -0.55 8.60 8.27 1ripA5 GLU 64 HA 0.20 0.00 0.35 -0.75 4.29 4.10 1ripA5 GLU 64 HB2 0.31 0.30 0.14 -0.04 2.09 2.80 1ripA5 GLU 64 HB3 0.19 0.05 0.08 -0.04 1.99 2.27 1ripA5 GLU 64 HG2 0.30 -0.06 -0.02 -0.04 2.34 2.51 1ripA5 GLU 64 HG3 0.07 0.01 -0.18 -0.04 2.34 2.20 1ripA5 THR 65 H 0.12 -0.10 0.16 -0.55 8.28 7.91 1ripA5 THR 65 HA 0.00 0.33 0.58 -0.75 4.39 4.55 1ripA5 THR 65 HB 0.01 -0.27 0.32 -0.04 4.32 4.34 1ripA5 THR 65 HG23 0.05 -0.02 0.16 -0.04 1.22 1.36 1ripA5 ARG 66 H 0.06 -0.00 -0.03 -0.55 8.46 7.94 1ripA5 ARG 66 HA 0.12 0.07 0.40 -0.75 4.34 4.17 1ripA5 ARG 66 HB2 0.04 -0.06 0.13 -0.04 1.90 1.98 1ripA5 ARG 66 HB3 -0.02 0.31 0.17 -0.04 1.80 2.23 1ripA5 ARG 66 HG2 -0.01 -0.22 -0.22 -0.04 1.67 1.18 1ripA5 ARG 66 HG3 0.00 0.22 -0.12 -0.04 1.67 1.73 1ripA5 ARG 66 HD2 -0.12 -0.05 -0.07 -0.04 3.22 2.95 1ripA5 ARG 66 HD3 -0.09 0.03 -0.12 -0.04 3.22 3.00 1ripA5 PRO 67 HA 0.04 -0.01 0.33 -0.51 4.44 4.30 1ripA5 PRO 67 HB2 0.08 0.01 -0.05 -0.04 2.28 2.28 1ripA5 PRO 67 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 1ripA5 PRO 67 HG2 0.13 0.01 0.06 -0.04 2.03 2.19 1ripA5 PRO 67 HG3 0.07 0.09 0.07 -0.04 2.03 2.22 1ripA5 PRO 67 HD2 0.16 0.06 0.24 -0.04 3.68 4.10 1ripA5 PRO 67 HD3 0.12 0.20 0.16 -0.04 3.65 4.09 1ripA5 LEU 68 H 0.03 0.01 0.03 -0.55 8.37 7.90 1ripA5 LEU 68 HA 0.03 -0.08 0.35 -0.75 4.35 3.89 1ripA5 LEU 68 HB2 0.09 -0.08 -0.41 -0.04 1.64 1.20 1ripA5 LEU 68 HB3 0.06 0.18 0.20 -0.04 1.64 2.04 1ripA5 LEU 68 HG 0.04 -0.07 0.08 -0.04 1.64 1.64 1ripA5 LEU 68 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.94 1ripA5 LEU 68 HD23 0.04 0.02 -0.09 -0.04 0.89 0.81 1ripA5 SER 69 H 0.02 0.05 0.08 -0.55 8.46 8.06 1ripA5 SER 69 HA 0.01 -0.03 0.38 -0.75 4.49 4.10 1ripA5 SER 69 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 1ripA5 SER 69 HB3 0.01 0.19 -0.01 -0.04 3.93 4.07 1ripA5 ALA 70 H 0.01 0.13 -0.02 -0.55 8.40 7.97 1ripA5 ALA 70 HA 0.01 0.05 0.31 -0.75 4.34 3.95 1ripA5 ALA 70 HB3 0.01 0.12 -0.14 -0.04 1.41 1.36 1ripA5 THR 71 H -0.00 0.09 0.01 -0.55 8.28 7.83 1ripA5 THR 71 HA -0.01 0.25 0.93 -0.75 4.39 4.81 1ripA5 THR 71 HB -0.02 -0.23 0.18 -0.04 4.32 4.21 1ripA5 THR 71 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.13 1ripA5 LYS 72 H -0.04 -0.02 0.15 -0.55 8.42 7.96 1ripA5 LYS 72 HA -0.06 0.06 0.36 -0.75 4.32 3.93 1ripA5 LYS 72 HB2 -0.05 0.06 -0.49 -0.04 1.87 1.34 1ripA5 LYS 72 HB3 -0.10 -0.02 -0.10 -0.04 1.79 1.53 1ripA5 LYS 72 HG2 -0.06 -0.04 0.17 -0.04 1.46 1.49 1ripA5 LYS 72 HG3 -0.04 0.10 0.19 -0.04 1.46 1.67 1ripA5 LYS 72 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 1ripA5 LYS 72 HD3 -0.08 -0.02 -0.00 -0.04 1.68 1.54 1ripA5 LYS 72 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1ripA5 LYS 72 HE3 -0.04 0.00 0.03 -0.04 2.99 2.95 1ripA5 ARG 73 H -0.09 -0.07 0.13 -0.55 8.46 7.88 1ripA5 ARG 73 HA -0.49 0.13 0.38 -0.75 4.34 3.61 1ripA5 ARG 73 HB2 -0.02 -0.04 0.19 -0.04 1.90 1.99 1ripA5 ARG 73 HB3 -0.05 0.04 0.28 -0.04 1.80 2.03 1ripA5 ARG 73 HG2 -0.12 -0.05 0.07 -0.04 1.67 1.52 1ripA5 ARG 73 HG3 -0.04 0.02 0.08 -0.04 1.67 1.69 1ripA5 ARG 73 HD2 -0.04 0.02 0.04 -0.04 3.22 3.20 1ripA5 ARG 73 HD3 -0.06 0.04 0.09 -0.04 3.22 3.24 1ripA5 PHE 74 H 0.22 0.33 0.26 -0.55 8.34 8.60 1ripA5 PHE 74 HA 0.03 -0.03 0.43 -0.75 4.62 4.29 1ripA5 PHE 74 HB2 0.05 -0.10 0.09 -0.04 3.15 3.15 1ripA5 PHE 74 HB3 0.01 0.43 0.17 -0.04 3.06 3.62 1ripA5 PHE 74 HD2 0.01 0.00 -0.03 -0.04 7.28 7.22 1ripA5 PHE 74 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 1ripA5 PHE 74 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 1ripA5 ARG 75 H 0.15 -0.26 0.28 -0.55 8.46 8.08 1ripA5 ARG 75 HA 0.09 0.24 0.82 -0.75 4.34 4.74 1ripA5 ARG 75 HB2 0.05 -0.13 0.28 -0.04 1.90 2.06 1ripA5 ARG 75 HB3 0.03 0.16 0.14 -0.04 1.80 2.09 1ripA5 ARG 75 HG2 0.08 -0.07 -0.12 -0.04 1.67 1.52 1ripA5 ARG 75 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.64 1ripA5 ARG 75 HD2 0.02 0.03 -0.10 -0.04 3.22 3.13 1ripA5 ARG 75 HD3 0.02 0.08 -0.05 -0.04 3.22 3.23 1ripA5 LEU 76 H -0.00 0.20 0.26 -0.55 8.37 8.28 1ripA5 LEU 76 HA -0.14 -0.04 -0.04 -0.75 4.35 3.38 1ripA5 LEU 76 HB2 -0.06 0.47 0.03 -0.04 1.64 2.03 1ripA5 LEU 76 HB3 -0.05 0.00 0.04 -0.04 1.64 1.59 1ripA5 LEU 76 HG -0.17 0.10 0.07 -0.04 1.64 1.59 1ripA5 LEU 76 HD13 -0.06 0.03 0.01 -0.04 0.93 0.86 1ripA5 LEU 76 HD23 -0.14 0.03 -0.01 -0.04 0.89 0.73 1ripA5 VAL 77 H -0.06 0.21 0.00 -0.55 8.24 7.84 1ripA5 VAL 77 HA -0.03 0.04 0.39 -0.75 4.13 3.77 1ripA5 VAL 77 HB -0.02 -0.22 0.15 -0.04 2.12 1.98 1ripA5 VAL 77 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.83 1ripA5 VAL 77 HG23 -0.01 -0.05 0.13 -0.04 0.95 0.98 1ripA5 GLU 78 H -0.06 -0.12 -0.05 -0.55 8.60 7.83 1ripA5 GLU 78 HA -0.09 0.28 0.53 -0.75 4.29 4.25 1ripA5 GLU 78 HB2 -0.12 0.18 0.40 -0.04 2.09 2.50 1ripA5 GLU 78 HB3 -0.19 -0.06 0.14 -0.04 1.99 1.84 1ripA5 GLU 78 HG2 -0.10 -0.24 -0.39 -0.04 2.34 1.58 1ripA5 GLU 78 HG3 -0.09 0.08 -0.32 -0.04 2.34 1.97 1ripA5 ILE 79 H -0.07 0.14 0.35 -0.55 8.25 8.12 1ripA5 ILE 79 HA -0.01 0.02 0.38 -0.75 4.18 3.81 1ripA5 ILE 79 HB 0.06 -0.11 0.14 -0.04 1.89 1.93 1ripA5 ILE 79 HG12 0.00 0.14 0.10 -0.04 1.49 1.70 1ripA5 ILE 79 HG13 -0.01 -0.09 -0.35 -0.04 1.21 0.72 1ripA5 ILE 79 HG23 0.02 -0.00 -0.32 -0.04 0.93 0.59 1ripA5 ILE 79 HD13 0.02 -0.05 -0.04 -0.04 0.88 0.77 1ripA5 VAL 80 H 0.01 0.04 0.04 -0.55 8.24 7.78 1ripA5 VAL 80 HA -0.01 -0.07 0.26 -0.75 4.13 3.57 1ripA5 VAL 80 HB -0.02 0.15 -0.01 -0.04 2.12 2.21 1ripA5 VAL 80 HG13 -0.03 -0.03 -0.44 -0.04 0.97 0.42 1ripA5 VAL 80 HG23 -0.01 -0.04 -0.06 -0.04 0.95 0.80 1ripA5 GLU 81 H -0.01 0.06 0.10 -0.55 8.60 8.21 1ripA5 GLU 81 HA -0.01 -0.03 0.31 -0.75 4.29 3.80 1ripA5 GLU 81 HB2 -0.01 0.01 0.41 -0.04 2.09 2.46 1ripA5 GLU 81 HB3 -0.00 0.05 0.28 -0.04 1.99 2.28 1ripA5 GLU 81 HG2 -0.00 -0.04 0.13 -0.04 2.34 2.38 1ripA5 GLU 81 HG3 -0.00 0.02 0.21 -0.04 2.34 2.52 1ripA5 LYS 82 H -0.00 0.08 0.10 -0.55 8.42 8.04 1ripA5 LYS 82 HA -0.00 0.21 0.85 -0.75 4.32 4.62 1ripA5 LYS 82 HB2 -0.00 -0.08 -0.00 -0.04 1.87 1.74 1ripA5 LYS 82 HB3 -0.00 0.10 0.20 -0.04 1.79 2.04 1ripA5 LYS 82 HG2 -0.01 0.02 0.09 -0.04 1.46 1.53 1ripA5 LYS 82 HG3 -0.00 -0.00 -0.22 -0.04 1.46 1.19 1ripA5 LYS 82 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1ripA5 LYS 82 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1ripA5 LYS 82 HE2 -0.01 0.05 0.08 -0.04 2.99 3.07 1ripA5 LYS 82 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1ripA5 ALA 83 H -0.00 -0.05 -0.06 -0.55 8.40 7.74 1ripA5 ALA 83 HA -0.00 -0.10 0.39 -0.75 4.34 3.87 1ripA5 ALA 83 HB3 -0.00 0.03 0.01 -0.04 1.41 1.40 1ripA5 VAL 84 H -0.00 0.00 0.03 -0.55 8.24 7.72 1ripA5 VAL 84 HA -0.00 -0.09 0.37 -0.75 4.13 3.66 1ripA5 VAL 84 HB -0.00 0.26 0.42 -0.04 2.12 2.76 1ripA5 VAL 84 HG13 -0.00 -0.05 0.00 -0.04 0.97 0.88 1ripA5 VAL 84 HG23 -0.00 0.01 -0.30 -0.04 0.95 0.62 1ripA5 ARG 85 H -0.00 0.06 0.03 -0.55 8.46 7.99 1ripA5 ARG 85 HA -0.01 0.07 0.16 -0.75 4.34 3.81 1ripA5 ARG 85 HB2 -0.00 0.03 -0.41 -0.04 1.90 1.47 1ripA5 ARG 85 HB3 -0.01 0.03 0.27 -0.04 1.80 2.06 1ripA5 ARG 85 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 1ripA5 ARG 85 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.63 1ripA5 ARG 85 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.11 1ripA5 ARG 85 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.16