============================================================================= 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 -0.135 5.212 -1.672 -99.200 -91.000 TYR 25 0.840 -9.680 10.819 7.506 -99.200 -91.000 HIS 28 0.900 -14.804 12.754 6.715 -99.200 -91.000 TYR 31 0.840 -15.556 17.820 1.156 -99.200 -91.000 TYR 37 0.840 -10.767 5.340 4.642 -99.200 -91.000 TYR 41 0.840 -0.363 2.124 -0.704 -99.200 -91.000 HIS 44 0.900 10.436 -8.037 -1.489 -99.200 -91.000 HIS 47 0.900 12.756 -12.231 -0.606 -99.200 -91.000 PHE 70 1.000 3.232 3.124 -4.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ripA6 GLN 5 HA -0.03 -0.02 0.12 -0.75 4.36 3.68 1ripA6 GLN 5 HB2 -0.00 -0.18 0.09 -0.04 2.15 2.02 1ripA6 GLN 5 HB3 0.01 0.04 -0.10 -0.04 2.02 1.93 1ripA6 GLN 5 HG2 -0.03 0.04 0.00 -0.04 2.40 2.38 1ripA6 GLN 5 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.33 1ripA6 GLN 5 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1ripA6 GLN 5 HE22 0.02 -0.01 0.01 -0.04 7.69 7.68 1ripA6 ARG 6 H 0.00 0.02 0.01 -0.55 8.46 7.94 1ripA6 ARG 6 HA -0.00 -0.14 0.42 -0.75 4.34 3.86 1ripA6 ARG 6 HB2 0.02 -0.09 -0.24 -0.04 1.90 1.55 1ripA6 ARG 6 HB3 0.03 0.27 0.38 -0.04 1.80 2.43 1ripA6 ARG 6 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.65 1ripA6 ARG 6 HG3 0.01 -0.10 0.03 -0.04 1.67 1.56 1ripA6 ARG 6 HD2 0.02 0.10 0.03 -0.04 3.22 3.33 1ripA6 ARG 6 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.11 1ripA6 LYS 7 H -0.03 -0.02 0.11 -0.55 8.42 7.92 1ripA6 LYS 7 HA -0.11 0.05 0.27 -0.75 4.32 3.78 1ripA6 LYS 7 HB2 -0.06 -0.06 0.16 -0.04 1.87 1.87 1ripA6 LYS 7 HB3 -0.10 0.09 0.01 -0.04 1.79 1.75 1ripA6 LYS 7 HG2 -0.09 0.00 0.12 -0.04 1.46 1.46 1ripA6 LYS 7 HG3 -0.21 -0.02 0.14 -0.04 1.46 1.33 1ripA6 LYS 7 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.55 1ripA6 LYS 7 HD3 -0.05 -0.00 0.05 -0.04 1.68 1.64 1ripA6 LYS 7 HE2 -0.24 -0.01 0.05 -0.04 2.99 2.74 1ripA6 LYS 7 HE3 -0.08 0.09 -0.11 -0.04 2.99 2.85 1ripA6 VAL 8 H -0.32 0.15 0.11 -0.55 8.24 7.63 1ripA6 VAL 8 HA -0.11 -0.07 0.23 -0.75 4.13 3.42 1ripA6 VAL 8 HB 0.01 -0.22 0.31 -0.04 2.12 2.18 1ripA6 VAL 8 HG13 -0.01 -0.07 0.04 -0.04 0.97 0.88 1ripA6 VAL 8 HG23 0.04 -0.04 -0.32 -0.04 0.95 0.59 1ripA6 TYR 9 H 0.04 0.31 0.16 -0.55 8.29 8.25 1ripA6 TYR 9 HA -0.24 0.13 0.21 -0.75 4.56 3.91 1ripA6 TYR 9 HB2 -0.65 -0.05 -0.25 -0.04 3.06 2.08 1ripA6 TYR 9 HB3 -1.70 -0.37 0.09 -0.04 2.98 0.96 1ripA6 TYR 9 HD2 -1.18 -0.08 -0.17 -0.04 7.15 5.69 1ripA6 TYR 9 HE2 0.09 0.01 -0.05 -0.04 6.85 6.87 1ripA6 VAL 10 H 0.01 0.17 -0.13 -0.55 8.24 7.74 1ripA6 VAL 10 HA 0.09 -0.16 -0.14 -0.75 4.13 3.17 1ripA6 VAL 10 HB 0.07 -0.12 0.05 -0.04 2.12 2.08 1ripA6 VAL 10 HG13 0.06 0.02 0.21 -0.04 0.97 1.22 1ripA6 VAL 10 HG23 0.17 -0.05 -0.44 -0.04 0.95 0.59 1ripA6 GLY 11 H 0.06 0.06 0.23 -0.55 8.43 8.23 1ripA6 GLY 11 HA2 0.03 0.22 0.36 -0.51 4.01 4.11 1ripA6 GLY 11 HA3 0.01 0.01 0.40 -0.51 4.01 3.93 1ripA6 ARG 12 H -0.07 0.59 -0.26 -0.55 8.46 8.16 1ripA6 ARG 12 HA -0.05 0.14 0.64 -0.75 4.34 4.32 1ripA6 ARG 12 HB2 -0.08 -0.11 0.04 -0.04 1.90 1.71 1ripA6 ARG 12 HB3 -0.18 0.27 -0.19 -0.04 1.80 1.66 1ripA6 ARG 12 HG2 -0.07 0.01 -0.05 -0.04 1.67 1.52 1ripA6 ARG 12 HG3 -0.06 -0.04 -0.07 -0.04 1.67 1.46 1ripA6 ARG 12 HD2 -0.08 -0.07 -0.11 -0.04 3.22 2.92 1ripA6 ARG 12 HD3 -0.14 0.02 -0.33 -0.04 3.22 2.73 1ripA6 VAL 13 H -0.06 0.39 0.24 -0.55 8.24 8.25 1ripA6 VAL 13 HA -0.05 0.20 0.19 -0.75 4.13 3.71 1ripA6 VAL 13 HB -0.09 0.19 0.11 -0.04 2.12 2.29 1ripA6 VAL 13 HG13 -0.06 -0.08 -0.15 -0.04 0.97 0.65 1ripA6 VAL 13 HG23 -0.12 0.03 -0.59 -0.04 0.95 0.23 1ripA6 VAL 14 H -0.05 0.37 -0.54 -0.55 8.24 7.47 1ripA6 VAL 14 HA -0.01 0.07 0.06 -0.75 4.13 3.49 1ripA6 VAL 14 HB -0.03 0.09 0.39 -0.04 2.12 2.53 1ripA6 VAL 14 HG13 -0.03 -0.11 -0.15 -0.04 0.97 0.63 1ripA6 VAL 14 HG23 -0.06 0.02 -0.47 -0.04 0.95 0.40 1ripA6 SER 15 H -0.02 0.35 -0.77 -0.55 8.46 7.47 1ripA6 SER 15 HA 0.01 0.58 -0.09 -0.75 4.49 4.25 1ripA6 SER 15 HB2 0.00 -0.11 -0.15 -0.04 3.95 3.65 1ripA6 SER 15 HB3 0.02 0.01 -0.25 -0.04 3.93 3.68 1ripA6 ASP 16 H -0.01 -0.20 -0.07 -0.55 8.40 7.57 1ripA6 ASP 16 HA -0.03 -0.12 0.36 -0.75 4.63 4.09 1ripA6 ASP 16 HB2 -0.05 -0.04 0.13 -0.04 2.71 2.70 1ripA6 ASP 16 HB3 -0.06 0.13 -0.17 -0.04 2.70 2.56 1ripA6 LYS 17 H -0.01 -0.19 0.09 -0.55 8.42 7.76 1ripA6 LYS 17 HA -0.01 -0.08 0.44 -0.75 4.32 3.92 1ripA6 LYS 17 HB2 -0.02 0.05 -0.19 -0.04 1.87 1.67 1ripA6 LYS 17 HB3 -0.01 0.12 0.42 -0.04 1.79 2.28 1ripA6 LYS 17 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.37 1ripA6 LYS 17 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1ripA6 LYS 17 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1ripA6 LYS 17 HD3 -0.01 0.06 0.03 -0.04 1.68 1.72 1ripA6 LYS 17 HE2 -0.00 0.05 -0.06 -0.04 2.99 2.94 1ripA6 LYS 17 HE3 -0.00 -0.05 -0.33 -0.04 2.99 2.57 1ripA6 MET 18 H -0.00 0.05 0.18 -0.55 8.47 8.15 1ripA6 MET 18 HA 0.01 0.15 0.32 -0.75 4.52 4.25 1ripA6 MET 18 HB2 0.01 0.38 0.45 -0.04 2.15 2.96 1ripA6 MET 18 HB3 0.01 -0.27 -0.31 -0.04 2.03 1.41 1ripA6 MET 18 HG2 0.02 0.10 0.09 -0.04 2.63 2.80 1ripA6 MET 18 HG3 0.02 -0.07 -0.09 -0.04 2.56 2.38 1ripA6 MET 18 HE3 0.02 0.05 0.05 -0.04 2.10 2.18 1ripA6 ASP 19 H 0.00 -0.07 0.16 -0.55 8.40 7.94 1ripA6 ASP 19 HA 0.00 -0.11 0.38 -0.75 4.63 4.15 1ripA6 ASP 19 HB2 0.00 -0.08 -0.06 -0.04 2.71 2.53 1ripA6 ASP 19 HB3 0.01 0.25 0.08 -0.04 2.70 2.99 1ripA6 LYS 20 H 0.02 -0.20 -0.59 -0.55 8.42 7.09 1ripA6 LYS 20 HA 0.03 0.21 0.89 -0.75 4.32 4.70 1ripA6 LYS 20 HB2 0.02 0.21 -0.13 -0.04 1.87 1.94 1ripA6 LYS 20 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 1ripA6 LYS 20 HG2 0.04 -0.03 0.11 -0.04 1.46 1.54 1ripA6 LYS 20 HG3 0.03 0.03 0.02 -0.04 1.46 1.49 1ripA6 LYS 20 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 1ripA6 LYS 20 HD3 0.05 0.03 -0.29 -0.04 1.68 1.44 1ripA6 LYS 20 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.94 1ripA6 LYS 20 HE3 0.07 -0.10 -0.03 -0.04 2.99 2.89 1ripA6 THR 21 H 0.03 0.13 0.06 -0.55 8.28 7.95 1ripA6 THR 21 HA 0.03 -0.12 0.16 -0.75 4.39 3.70 1ripA6 THR 21 HB 0.11 -0.07 0.18 -0.04 4.32 4.50 1ripA6 THR 21 HG23 0.04 -0.14 0.07 -0.04 1.22 1.15 1ripA6 ILE 22 H 0.06 0.14 -0.07 -0.55 8.25 7.84 1ripA6 ILE 22 HA 0.09 -0.02 0.47 -0.75 4.18 3.97 1ripA6 ILE 22 HB 0.07 0.05 -0.34 -0.04 1.89 1.63 1ripA6 ILE 22 HG12 0.10 -0.07 -0.10 -0.04 1.49 1.38 1ripA6 ILE 22 HG13 0.06 0.02 -0.02 -0.04 1.21 1.23 1ripA6 ILE 22 HG23 0.05 -0.02 0.09 -0.04 0.93 1.00 1ripA6 ILE 22 HD13 0.09 0.01 0.06 -0.04 0.88 1.01 1ripA6 THR 23 H 0.08 -0.20 0.58 -0.55 8.28 8.19 1ripA6 THR 23 HA 0.07 -0.04 0.55 -0.75 4.39 4.22 1ripA6 THR 23 HB 0.00 -0.02 0.23 -0.04 4.32 4.49 1ripA6 THR 23 HG23 -0.02 0.10 0.17 -0.04 1.22 1.42 1ripA6 VAL 24 H -0.07 0.29 -0.05 -0.55 8.24 7.86 1ripA6 VAL 24 HA -0.09 -0.43 0.24 -0.75 4.13 3.09 1ripA6 VAL 24 HB -0.02 -0.02 0.13 -0.04 2.12 2.18 1ripA6 VAL 24 HG13 -0.00 -0.11 -0.88 -0.04 0.97 -0.06 1ripA6 VAL 24 HG23 -0.15 -0.07 0.09 -0.04 0.95 0.79 1ripA6 LEU 25 H -0.60 -0.02 0.10 -0.55 8.37 7.31 1ripA6 LEU 25 HA -0.77 -0.24 0.57 -0.75 4.35 3.16 1ripA6 LEU 25 HB2 -0.23 0.28 0.46 -0.04 1.64 2.11 1ripA6 LEU 25 HB3 -0.27 -0.08 0.17 -0.04 1.64 1.42 1ripA6 LEU 25 HG -0.18 0.01 0.09 -0.04 1.64 1.52 1ripA6 LEU 25 HD13 -0.18 -0.11 -0.28 -0.04 0.93 0.33 1ripA6 LEU 25 HD23 -0.10 -0.01 0.07 -0.04 0.89 0.81 1ripA6 VAL 26 H -0.52 0.22 -0.04 -0.55 8.24 7.35 1ripA6 VAL 26 HA -0.17 -0.03 0.34 -0.75 4.13 3.51 1ripA6 VAL 26 HB -0.48 -0.12 -0.17 -0.04 2.12 1.31 1ripA6 VAL 26 HG13 0.16 0.03 -0.39 -0.04 0.97 0.73 1ripA6 VAL 26 HG23 -0.16 -0.09 0.00 -0.04 0.95 0.65 1ripA6 GLU 27 H -0.05 0.05 0.01 -0.55 8.60 8.06 1ripA6 GLU 27 HA 0.11 0.10 0.39 -0.75 4.29 4.13 1ripA6 GLU 27 HB2 0.09 0.12 0.16 -0.04 2.09 2.43 1ripA6 GLU 27 HB3 -0.13 0.02 0.08 -0.04 1.99 1.92 1ripA6 GLU 27 HG2 0.03 -0.01 0.11 -0.04 2.34 2.42 1ripA6 GLU 27 HG3 -0.03 0.06 0.08 -0.04 2.34 2.40 1ripA6 THR 28 H 0.36 0.01 0.08 -0.55 8.28 8.18 1ripA6 THR 28 HA 0.17 -0.10 0.37 -0.75 4.39 4.08 1ripA6 THR 28 HB 0.16 0.05 0.05 -0.04 4.32 4.53 1ripA6 THR 28 HG23 0.15 -0.09 -0.03 -0.04 1.22 1.21 1ripA6 TYR 29 H 0.09 0.03 0.11 -0.55 8.29 7.97 1ripA6 TYR 29 HA -0.09 -0.04 0.37 -0.75 4.56 4.05 1ripA6 TYR 29 HB2 -0.23 0.04 -0.15 -0.04 3.06 2.68 1ripA6 TYR 29 HB3 -0.85 0.16 0.37 -0.04 2.98 2.62 1ripA6 TYR 29 HD2 -0.30 0.28 -0.15 -0.04 7.15 6.95 1ripA6 TYR 29 HE2 -0.20 0.03 -0.16 -0.04 6.85 6.47 1ripA6 LYS 30 H -1.58 0.06 0.08 -0.55 8.42 6.43 1ripA6 LYS 30 HA -0.04 0.18 0.67 -0.75 4.32 4.37 1ripA6 LYS 30 HB2 -0.13 0.01 0.23 -0.04 1.87 1.93 1ripA6 LYS 30 HB3 -0.28 0.03 0.11 -0.04 1.79 1.61 1ripA6 LYS 30 HG2 -0.50 0.14 0.03 -0.04 1.46 1.09 1ripA6 LYS 30 HG3 -0.19 -0.00 0.17 -0.04 1.46 1.40 1ripA6 LYS 30 HD2 -0.60 0.01 0.09 -0.04 1.69 1.15 1ripA6 LYS 30 HD3 -1.91 0.05 0.08 -0.04 1.68 -0.15 1ripA6 LYS 30 HE2 -0.14 0.03 0.04 -0.04 2.99 2.88 1ripA6 LYS 30 HE3 -0.15 -0.01 0.07 -0.04 2.99 2.86 1ripA6 LYS 31 H -0.06 -0.01 0.21 -0.55 8.42 8.00 1ripA6 LYS 31 HA -0.09 0.37 0.79 -0.75 4.32 4.63 1ripA6 LYS 31 HB2 0.04 0.05 0.12 -0.04 1.87 2.04 1ripA6 LYS 31 HB3 0.09 0.02 -0.07 -0.04 1.79 1.79 1ripA6 LYS 31 HG2 0.02 -0.17 0.08 -0.04 1.46 1.34 1ripA6 LYS 31 HG3 0.04 0.11 -0.04 -0.04 1.46 1.53 1ripA6 LYS 31 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 1ripA6 LYS 31 HD3 0.06 -0.01 -0.12 -0.04 1.68 1.57 1ripA6 LYS 31 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1ripA6 LYS 31 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1ripA6 HIS 32 H 0.02 -0.19 0.13 -0.55 8.41 7.83 1ripA6 HIS 32 HA 0.06 -0.02 0.32 -0.75 4.63 4.23 1ripA6 HIS 32 HB2 0.13 -0.01 0.15 -0.04 3.26 3.49 1ripA6 HIS 32 HB3 0.27 -0.05 0.02 -0.04 3.20 3.39 1ripA6 HIS 32 HD2 0.16 -0.00 -0.16 -0.04 6.97 6.93 1ripA6 HIS 32 HE1 0.07 0.26 -0.19 -0.04 7.75 7.85 1ripA6 PRO 33 HA 0.13 0.11 0.59 -0.51 4.44 4.77 1ripA6 PRO 33 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 1ripA6 PRO 33 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 1ripA6 PRO 33 HG2 -0.10 -0.00 0.11 -0.04 2.03 2.00 1ripA6 PRO 33 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1ripA6 PRO 33 HD2 -0.71 0.02 0.19 -0.04 3.68 3.14 1ripA6 PRO 33 HD3 0.09 0.08 0.21 -0.04 3.65 3.98 1ripA6 LEU 34 H 0.01 -0.09 0.13 -0.55 8.37 7.88 1ripA6 LEU 34 HA 0.33 0.35 0.41 -0.75 4.35 4.68 1ripA6 LEU 34 HB2 0.12 0.29 0.55 -0.04 1.64 2.57 1ripA6 LEU 34 HB3 0.09 -0.13 -0.10 -0.04 1.64 1.45 1ripA6 LEU 34 HG 0.07 -0.04 0.10 -0.04 1.64 1.73 1ripA6 LEU 34 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.92 1ripA6 LEU 34 HD23 0.04 -0.04 0.08 -0.04 0.89 0.92 1ripA6 TYR 35 H -0.12 0.06 0.09 -0.55 8.29 7.77 1ripA6 TYR 35 HA -0.05 0.03 0.42 -0.75 4.56 4.20 1ripA6 TYR 35 HB2 -0.17 -0.00 0.11 -0.04 3.06 2.96 1ripA6 TYR 35 HB3 -0.24 -0.00 0.12 -0.04 2.98 2.82 1ripA6 TYR 35 HD2 -0.05 -0.01 -0.05 -0.04 7.15 7.00 1ripA6 TYR 35 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.74 1ripA6 GLY 36 H 0.01 0.30 0.43 -0.55 8.43 8.62 1ripA6 GLY 36 HA2 -0.09 0.00 0.35 -0.51 4.01 3.77 1ripA6 GLY 36 HA3 -0.29 -0.01 0.35 -0.51 4.01 3.55 1ripA6 LYS 37 H -0.03 0.21 -1.17 -0.55 8.42 6.87 1ripA6 LYS 37 HA -0.01 0.04 0.20 -0.75 4.32 3.79 1ripA6 LYS 37 HB2 -0.20 0.27 -0.50 -0.04 1.87 1.40 1ripA6 LYS 37 HB3 -0.03 -0.23 -0.11 -0.04 1.79 1.38 1ripA6 LYS 37 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 1ripA6 LYS 37 HG3 -0.00 -0.15 0.11 -0.04 1.46 1.37 1ripA6 LYS 37 HD2 -0.06 0.05 0.18 -0.04 1.69 1.82 1ripA6 LYS 37 HD3 -0.08 0.03 0.15 -0.04 1.68 1.74 1ripA6 LYS 37 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.95 1ripA6 LYS 37 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 1ripA6 ARG 38 H 0.05 0.10 0.06 -0.55 8.46 8.12 1ripA6 ARG 38 HA 0.14 0.28 0.85 -0.75 4.34 4.86 1ripA6 ARG 38 HB2 0.07 -0.04 -0.07 -0.04 1.90 1.83 1ripA6 ARG 38 HB3 0.14 -0.01 -0.02 -0.04 1.80 1.87 1ripA6 ARG 38 HG2 0.02 -0.04 0.17 -0.04 1.67 1.78 1ripA6 ARG 38 HG3 0.03 0.21 0.09 -0.04 1.67 1.96 1ripA6 ARG 38 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.21 1ripA6 ARG 38 HD3 0.06 0.02 0.01 -0.04 3.22 3.27 1ripA6 VAL 39 H 0.01 -0.00 -0.12 -0.55 8.24 7.58 1ripA6 VAL 39 HA -0.19 0.05 0.26 -0.75 4.13 3.48 1ripA6 VAL 39 HB -1.03 0.08 0.30 -0.04 2.12 1.44 1ripA6 VAL 39 HG13 -0.67 -0.01 -0.43 -0.04 0.97 -0.19 1ripA6 VAL 39 HG23 -1.39 0.01 -0.14 -0.04 0.95 -0.61 1ripA6 LYS 40 H -0.01 0.20 -0.20 -0.55 8.42 7.86 1ripA6 LYS 40 HA 0.11 0.00 0.35 -0.75 4.32 4.03 1ripA6 LYS 40 HB2 0.04 0.00 0.15 -0.04 1.87 2.02 1ripA6 LYS 40 HB3 -0.02 0.13 0.32 -0.04 1.79 2.19 1ripA6 LYS 40 HG2 -0.13 -0.00 -0.22 -0.04 1.46 1.07 1ripA6 LYS 40 HG3 0.03 -0.18 -0.13 -0.04 1.46 1.14 1ripA6 LYS 40 HD2 -0.02 0.05 0.09 -0.04 1.69 1.77 1ripA6 LYS 40 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 1ripA6 LYS 40 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1ripA6 LYS 40 HE3 0.06 0.06 0.06 -0.04 2.99 3.13 1ripA6 TYR 41 H -0.19 0.20 -0.35 -0.55 8.29 7.40 1ripA6 TYR 41 HA 0.07 0.41 0.24 -0.75 4.56 4.53 1ripA6 TYR 41 HB2 0.01 0.32 0.48 -0.04 3.06 3.83 1ripA6 TYR 41 HB3 0.03 -0.37 -0.01 -0.04 2.98 2.59 1ripA6 TYR 41 HD2 0.03 -0.20 -0.36 -0.04 7.15 6.58 1ripA6 TYR 41 HE2 0.02 0.01 -0.14 -0.04 6.85 6.71 1ripA6 SER 42 H 0.14 0.09 -0.70 -0.55 8.46 7.44 1ripA6 SER 42 HA 0.20 -0.02 0.20 -0.75 4.49 4.13 1ripA6 SER 42 HB2 0.21 0.29 0.09 -0.04 3.95 4.49 1ripA6 SER 42 HB3 0.42 -0.23 0.15 -0.04 3.93 4.24 1ripA6 LYS 43 H 0.09 0.27 -0.12 -0.55 8.42 8.10 1ripA6 LYS 43 HA 0.06 0.07 0.47 -0.75 4.32 4.17 1ripA6 LYS 43 HB2 0.20 0.18 0.01 -0.04 1.87 2.22 1ripA6 LYS 43 HB3 0.30 -0.13 0.02 -0.04 1.79 1.94 1ripA6 LYS 43 HG2 0.09 0.09 -0.13 -0.04 1.46 1.47 1ripA6 LYS 43 HG3 0.09 -0.03 0.04 -0.04 1.46 1.52 1ripA6 LYS 43 HD2 0.17 -0.01 0.04 -0.04 1.69 1.85 1ripA6 LYS 43 HD3 0.31 0.00 0.06 -0.04 1.68 2.01 1ripA6 LYS 43 HE2 0.17 -0.02 0.03 -0.04 2.99 3.13 1ripA6 LYS 43 HE3 0.13 0.02 -0.01 -0.04 2.99 3.09 1ripA6 LYS 44 H -0.08 0.20 0.09 -0.55 8.42 8.08 1ripA6 LYS 44 HA -1.14 -0.13 0.35 -0.75 4.32 2.64 1ripA6 LYS 44 HB2 -0.14 0.10 -0.03 -0.04 1.87 1.75 1ripA6 LYS 44 HB3 -0.28 0.03 0.20 -0.04 1.79 1.70 1ripA6 LYS 44 HG2 -0.43 -0.51 0.32 -0.04 1.46 0.80 1ripA6 LYS 44 HG3 -0.26 0.21 -0.08 -0.04 1.46 1.29 1ripA6 LYS 44 HD2 -0.12 0.02 0.12 -0.04 1.69 1.67 1ripA6 LYS 44 HD3 -0.17 -0.03 0.09 -0.04 1.68 1.54 1ripA6 LYS 44 HE2 -0.14 -0.15 -0.05 -0.04 2.99 2.61 1ripA6 LYS 44 HE3 -0.09 0.18 0.06 -0.04 2.99 3.10 1ripA6 TYR 45 H -0.92 -0.07 0.17 -0.55 8.29 6.92 1ripA6 TYR 45 HA -0.02 0.29 0.92 -0.75 4.56 5.00 1ripA6 TYR 45 HB2 -0.50 0.17 0.03 -0.04 3.06 2.73 1ripA6 TYR 45 HB3 -2.08 0.07 0.08 -0.04 2.98 1.00 1ripA6 TYR 45 HD2 -0.75 0.25 -0.53 -0.04 7.15 6.08 1ripA6 TYR 45 HE2 -0.87 0.02 -0.03 -0.04 6.85 5.93 1ripA6 LYS 46 H 0.41 0.13 0.13 -0.55 8.42 8.54 1ripA6 LYS 46 HA 0.13 0.05 0.90 -0.75 4.32 4.65 1ripA6 LYS 46 HB2 0.17 -0.03 0.17 -0.04 1.87 2.14 1ripA6 LYS 46 HB3 0.29 0.05 -0.02 -0.04 1.79 2.07 1ripA6 LYS 46 HG2 0.34 -0.02 0.07 -0.04 1.46 1.80 1ripA6 LYS 46 HG3 0.57 -0.02 -0.05 -0.04 1.46 1.92 1ripA6 LYS 46 HD2 0.20 0.02 -0.07 -0.04 1.69 1.80 1ripA6 LYS 46 HD3 0.16 -0.04 -0.01 -0.04 1.68 1.75 1ripA6 LYS 46 HE2 0.07 0.02 0.06 -0.04 2.99 3.09 1ripA6 LYS 46 HE3 0.06 -0.05 0.07 -0.04 2.99 3.03 1ripA6 ALA 47 H 0.13 -0.14 0.40 -0.55 8.40 8.24 1ripA6 ALA 47 HA 0.15 -0.03 0.44 -0.75 4.34 4.15 1ripA6 ALA 47 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1ripA6 HIS 48 H 0.19 0.22 0.23 -0.55 8.41 8.50 1ripA6 HIS 48 HA 0.01 -0.05 1.02 -0.75 4.63 4.86 1ripA6 HIS 48 HB2 0.04 -0.02 0.03 -0.04 3.26 3.27 1ripA6 HIS 48 HB3 0.04 -0.03 0.03 -0.04 3.20 3.20 1ripA6 HIS 48 HD2 -0.08 -0.20 -0.19 -0.04 6.97 6.46 1ripA6 HIS 48 HE1 -0.04 -0.05 0.02 -0.04 7.75 7.64 1ripA6 ASP 49 H -0.11 0.00 0.11 -0.55 8.40 7.85 1ripA6 ASP 49 HA -0.27 0.17 0.36 -0.75 4.63 4.13 1ripA6 ASP 49 HB2 -0.14 0.01 0.16 -0.04 2.71 2.70 1ripA6 ASP 49 HB3 -0.10 0.06 0.06 -0.04 2.70 2.67 1ripA6 GLU 50 H -0.21 0.15 0.07 -0.55 8.60 8.06 1ripA6 GLU 50 HA -0.53 0.26 0.81 -0.75 4.29 4.08 1ripA6 GLU 50 HB2 -0.12 -0.03 0.09 -0.04 2.09 1.99 1ripA6 GLU 50 HB3 -0.07 0.05 0.20 -0.04 1.99 2.13 1ripA6 GLU 50 HG2 -0.19 0.07 -0.10 -0.04 2.34 2.07 1ripA6 GLU 50 HG3 -0.09 0.00 -0.03 -0.04 2.34 2.18 1ripA6 HIS 51 H -0.21 -0.10 -0.43 -0.55 8.41 7.12 1ripA6 HIS 51 HA 0.09 -0.03 0.35 -0.75 4.63 4.28 1ripA6 HIS 51 HB2 0.05 0.19 0.46 -0.04 3.26 3.92 1ripA6 HIS 51 HB3 0.05 -0.03 0.06 -0.04 3.20 3.24 1ripA6 HIS 51 HD2 0.17 -0.04 -0.10 -0.04 6.97 6.95 1ripA6 HIS 51 HE1 0.13 -0.00 -0.05 -0.04 7.75 7.79 1ripA6 ASN 52 H 0.11 0.17 0.10 -0.55 8.53 8.37 1ripA6 ASN 52 HA 0.05 0.04 0.32 -0.75 4.76 4.41 1ripA6 ASN 52 HB2 0.08 -0.00 -0.49 -0.04 2.88 2.42 1ripA6 ASN 52 HB3 0.04 0.08 0.13 -0.04 2.79 3.00 1ripA6 ASN 52 HD21 0.02 0.02 0.15 -0.04 7.03 7.18 1ripA6 ASN 52 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1ripA6 GLU 53 H 0.01 -0.08 -0.88 -0.55 8.60 7.11 1ripA6 GLU 53 HA -0.01 0.10 0.32 -0.75 4.29 3.95 1ripA6 GLU 53 HB2 -0.05 -0.27 0.06 -0.04 2.09 1.78 1ripA6 GLU 53 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 1ripA6 GLU 53 HG2 -0.04 0.31 -0.01 -0.04 2.34 2.56 1ripA6 GLU 53 HG3 -0.02 0.07 0.07 -0.04 2.34 2.42 1ripA6 ALA 54 H 0.00 -0.14 -0.32 -0.55 8.40 7.40 1ripA6 ALA 54 HA 0.01 -0.21 0.14 -0.75 4.34 3.52 1ripA6 ALA 54 HB3 0.01 0.05 -0.14 -0.04 1.41 1.28 1ripA6 LYS 55 H -0.00 -0.12 0.03 -0.55 8.42 7.76 1ripA6 LYS 55 HA -0.01 -0.12 0.39 -0.75 4.32 3.83 1ripA6 LYS 55 HB2 -0.01 -0.01 -0.25 -0.04 1.87 1.56 1ripA6 LYS 55 HB3 -0.01 0.27 0.47 -0.04 1.79 2.48 1ripA6 LYS 55 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1ripA6 LYS 55 HG3 -0.01 -0.09 0.02 -0.04 1.46 1.33 1ripA6 LYS 55 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1ripA6 LYS 55 HD3 -0.01 0.08 0.02 -0.04 1.68 1.72 1ripA6 LYS 55 HE2 -0.01 0.08 -0.02 -0.04 2.99 3.00 1ripA6 LYS 55 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1ripA6 VAL 56 H -0.02 -0.07 0.13 -0.55 8.24 7.73 1ripA6 VAL 56 HA -0.03 -0.09 0.29 -0.75 4.13 3.55 1ripA6 VAL 56 HB -0.04 0.01 0.17 -0.04 2.12 2.22 1ripA6 VAL 56 HG13 -0.03 -0.02 0.00 -0.04 0.97 0.89 1ripA6 VAL 56 HG23 -0.03 0.05 -0.36 -0.04 0.95 0.57 1ripA6 GLY 57 H -0.02 -0.36 -0.59 -0.55 8.43 6.91 1ripA6 GLY 57 HA2 -0.04 -0.25 0.14 -0.51 4.01 3.35 1ripA6 GLY 57 HA3 -0.04 0.10 0.11 -0.51 4.01 3.67 1ripA6 ASP 58 H -0.04 0.11 0.36 -0.55 8.40 8.28 1ripA6 ASP 58 HA -0.03 0.03 0.32 -0.75 4.63 4.19 1ripA6 ASP 58 HB2 -0.04 -0.09 -0.34 -0.04 2.71 2.21 1ripA6 ASP 58 HB3 -0.03 -0.03 0.17 -0.04 2.70 2.76 1ripA6 ILE 59 H -0.02 0.42 0.09 -0.55 8.25 8.19 1ripA6 ILE 59 HA -0.02 0.01 0.60 -0.75 4.18 4.01 1ripA6 ILE 59 HB -0.01 0.04 -0.61 -0.04 1.89 1.26 1ripA6 ILE 59 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.40 1ripA6 ILE 59 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.04 1ripA6 ILE 59 HG23 -0.00 0.00 -0.24 -0.04 0.93 0.65 1ripA6 ILE 59 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1ripA6 VAL 60 H -0.02 0.31 -0.20 -0.55 8.24 7.79 1ripA6 VAL 60 HA -0.03 0.02 0.76 -0.75 4.13 4.13 1ripA6 VAL 60 HB -0.03 0.32 0.10 -0.04 2.12 2.47 1ripA6 VAL 60 HG13 -0.01 0.10 -0.07 -0.04 0.97 0.95 1ripA6 VAL 60 HG23 -0.08 0.02 -0.21 -0.04 0.95 0.64 1ripA6 LYS 61 H 0.02 -0.03 0.17 -0.55 8.42 8.02 1ripA6 LYS 61 HA 0.05 0.04 0.49 -0.75 4.32 4.15 1ripA6 LYS 61 HB2 0.02 0.03 0.43 -0.04 1.87 2.31 1ripA6 LYS 61 HB3 0.03 0.04 0.28 -0.04 1.79 2.10 1ripA6 LYS 61 HG2 0.01 -0.36 -1.02 -0.04 1.46 0.05 1ripA6 LYS 61 HG3 0.01 0.40 -0.27 -0.04 1.46 1.55 1ripA6 LYS 61 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 1ripA6 LYS 61 HD3 0.01 -0.04 -0.12 -0.04 1.68 1.49 1ripA6 LYS 61 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1ripA6 LYS 61 HE3 0.02 0.03 0.06 -0.04 2.99 3.05 1ripA6 ILE 62 H 0.04 0.43 0.21 -0.55 8.25 8.39 1ripA6 ILE 62 HA 0.05 -0.15 -0.49 -0.75 4.18 2.84 1ripA6 ILE 62 HB 0.10 -0.23 0.02 -0.04 1.89 1.74 1ripA6 ILE 62 HG12 0.11 0.17 -0.48 -0.04 1.49 1.24 1ripA6 ILE 62 HG13 0.04 -0.12 -0.58 -0.04 1.21 0.51 1ripA6 ILE 62 HG23 0.09 -0.01 0.09 -0.04 0.93 1.06 1ripA6 ILE 62 HD13 -0.28 0.05 -0.11 -0.04 0.88 0.50 1ripA6 MET 63 H 0.04 -0.06 -0.11 -0.55 8.47 7.79 1ripA6 MET 63 HA -0.14 0.05 -0.36 -0.75 4.52 3.31 1ripA6 MET 63 HB2 -0.01 0.05 -0.14 -0.04 2.15 2.01 1ripA6 MET 63 HB3 -0.05 0.04 0.08 -0.04 2.03 2.05 1ripA6 MET 63 HG2 -0.03 -0.28 0.23 -0.04 2.63 2.50 1ripA6 MET 63 HG3 -0.01 -0.11 -0.25 -0.04 2.56 2.16 1ripA6 MET 63 HE3 0.03 -0.03 0.15 -0.04 2.10 2.21 1ripA6 GLU 64 H 0.00 0.22 0.05 -0.55 8.60 8.33 1ripA6 GLU 64 HA 0.01 0.01 0.34 -0.75 4.29 3.90 1ripA6 GLU 64 HB2 0.22 -0.07 -0.26 -0.04 2.09 1.94 1ripA6 GLU 64 HB3 0.06 0.21 0.27 -0.04 1.99 2.48 1ripA6 GLU 64 HG2 0.07 0.18 -0.16 -0.04 2.34 2.39 1ripA6 GLU 64 HG3 0.09 -0.04 -0.48 -0.04 2.34 1.88 1ripA6 THR 65 H 0.07 0.31 0.46 -0.55 8.28 8.58 1ripA6 THR 65 HA -0.12 -0.05 0.52 -0.75 4.39 3.99 1ripA6 THR 65 HB -0.04 0.05 -0.17 -0.04 4.32 4.12 1ripA6 THR 65 HG23 -0.05 0.04 -0.13 -0.04 1.22 1.04 1ripA6 ARG 66 H -0.09 -0.01 0.17 -0.55 8.46 7.98 1ripA6 ARG 66 HA 0.20 0.01 0.43 -0.75 4.34 4.23 1ripA6 ARG 66 HB2 0.07 0.08 0.14 -0.04 1.90 2.15 1ripA6 ARG 66 HB3 0.03 -0.05 0.17 -0.04 1.80 1.91 1ripA6 ARG 66 HG2 -0.03 -0.14 0.14 -0.04 1.67 1.59 1ripA6 ARG 66 HG3 -0.01 0.14 -0.11 -0.04 1.67 1.64 1ripA6 ARG 66 HD2 0.03 0.03 0.04 -0.04 3.22 3.27 1ripA6 ARG 66 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.18 1ripA6 PRO 67 HA -0.23 0.21 0.57 -0.51 4.44 4.47 1ripA6 PRO 67 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 1ripA6 PRO 67 HB3 -0.13 -0.02 0.17 -0.04 2.02 1.99 1ripA6 PRO 67 HG2 0.09 0.02 0.11 -0.04 2.03 2.21 1ripA6 PRO 67 HG3 0.09 -0.01 0.14 -0.04 2.03 2.21 1ripA6 PRO 67 HD2 0.16 0.06 0.27 -0.04 3.68 4.13 1ripA6 PRO 67 HD3 0.36 0.12 0.27 -0.04 3.65 4.35 1ripA6 LEU 68 H -0.09 0.34 0.30 -0.55 8.37 8.38 1ripA6 LEU 68 HA -0.03 0.11 0.55 -0.75 4.35 4.23 1ripA6 LEU 68 HB2 -0.05 0.19 -0.25 -0.04 1.64 1.49 1ripA6 LEU 68 HB3 -0.04 -0.21 0.10 -0.04 1.64 1.46 1ripA6 LEU 68 HG -0.02 -0.05 0.17 -0.04 1.64 1.70 1ripA6 LEU 68 HD13 -0.02 0.05 -0.02 -0.04 0.93 0.90 1ripA6 LEU 68 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1ripA6 SER 69 H -0.02 0.17 0.10 -0.55 8.46 8.16 1ripA6 SER 69 HA -0.02 0.25 0.87 -0.75 4.49 4.83 1ripA6 SER 69 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.01 1ripA6 SER 69 HB3 -0.01 0.02 0.25 -0.04 3.93 4.14 1ripA6 ALA 70 H -0.03 0.08 -0.29 -0.55 8.40 7.61 1ripA6 ALA 70 HA -0.02 0.18 0.82 -0.75 4.34 4.57 1ripA6 ALA 70 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.31 1ripA6 THR 71 H -0.04 0.01 0.12 -0.55 8.28 7.82 1ripA6 THR 71 HA -0.03 0.18 0.86 -0.75 4.39 4.65 1ripA6 THR 71 HB -0.04 -0.09 0.03 -0.04 4.32 4.18 1ripA6 THR 71 HG23 -0.02 -0.02 -0.24 -0.04 1.22 0.89 1ripA6 LYS 72 H -0.04 0.05 0.05 -0.55 8.42 7.92 1ripA6 LYS 72 HA -0.07 0.10 0.35 -0.75 4.32 3.94 1ripA6 LYS 72 HB2 -0.05 0.03 0.07 -0.04 1.87 1.88 1ripA6 LYS 72 HB3 -0.04 -0.05 0.20 -0.04 1.79 1.86 1ripA6 LYS 72 HG2 -0.03 0.02 0.04 -0.04 1.46 1.46 1ripA6 LYS 72 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1ripA6 LYS 72 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1ripA6 LYS 72 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.66 1ripA6 LYS 72 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ripA6 LYS 72 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1ripA6 ARG 73 H -0.15 0.03 0.13 -0.55 8.46 7.92 1ripA6 ARG 73 HA -0.61 0.16 0.71 -0.75 4.34 3.85 1ripA6 ARG 73 HB2 -0.42 -0.16 0.24 -0.04 1.90 1.52 1ripA6 ARG 73 HB3 -1.34 0.05 0.12 -0.04 1.80 0.58 1ripA6 ARG 73 HG2 -0.10 -0.07 0.14 -0.04 1.67 1.59 1ripA6 ARG 73 HG3 -0.02 0.00 0.06 -0.04 1.67 1.67 1ripA6 ARG 73 HD2 -0.18 0.04 0.04 -0.04 3.22 3.08 1ripA6 ARG 73 HD3 -0.20 0.04 -0.29 -0.04 3.22 2.73 1ripA6 PHE 74 H -0.04 0.10 0.17 -0.55 8.34 8.02 1ripA6 PHE 74 HA -0.01 0.08 0.39 -0.75 4.62 4.32 1ripA6 PHE 74 HB2 -0.00 -0.34 0.01 -0.04 3.15 2.78 1ripA6 PHE 74 HB3 -0.08 0.16 0.36 -0.04 3.06 3.47 1ripA6 PHE 74 HD2 -0.00 0.08 -0.15 -0.04 7.28 7.16 1ripA6 PHE 74 HE2 0.28 -0.04 0.08 -0.04 7.38 7.65 1ripA6 PHE 74 HZ 0.22 0.08 0.10 -0.04 7.32 7.69 1ripA6 ARG 75 H 0.20 0.26 -0.17 -0.55 8.46 8.20 1ripA6 ARG 75 HA 0.14 0.12 0.35 -0.75 4.34 4.20 1ripA6 ARG 75 HB2 0.10 0.00 0.19 -0.04 1.90 2.15 1ripA6 ARG 75 HB3 0.11 0.24 -0.34 -0.04 1.80 1.77 1ripA6 ARG 75 HG2 0.06 -0.04 -0.41 -0.04 1.67 1.23 1ripA6 ARG 75 HG3 0.05 -0.09 -0.13 -0.04 1.67 1.46 1ripA6 ARG 75 HD2 0.05 0.04 -0.09 -0.04 3.22 3.18 1ripA6 ARG 75 HD3 0.04 0.01 -0.14 -0.04 3.22 3.09 1ripA6 LEU 76 H 0.06 0.18 -0.01 -0.55 8.37 8.06 1ripA6 LEU 76 HA 0.03 0.01 0.32 -0.75 4.35 3.96 1ripA6 LEU 76 HB2 0.03 -0.03 0.03 -0.04 1.64 1.62 1ripA6 LEU 76 HB3 0.02 0.07 -0.10 -0.04 1.64 1.60 1ripA6 LEU 76 HG 0.01 0.00 -0.02 -0.04 1.64 1.60 1ripA6 LEU 76 HD13 0.02 0.12 -0.16 -0.04 0.93 0.87 1ripA6 LEU 76 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 1ripA6 VAL 77 H 0.03 0.14 0.03 -0.55 8.24 7.89 1ripA6 VAL 77 HA 0.02 0.01 0.40 -0.75 4.13 3.80 1ripA6 VAL 77 HB 0.02 0.15 0.69 -0.04 2.12 2.94 1ripA6 VAL 77 HG13 0.01 0.07 -0.20 -0.04 0.97 0.81 1ripA6 VAL 77 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 1ripA6 GLU 78 H 0.02 0.12 -0.63 -0.55 8.60 7.57 1ripA6 GLU 78 HA 0.00 -0.09 0.10 -0.75 4.29 3.55 1ripA6 GLU 78 HB2 0.00 0.19 0.10 -0.04 2.09 2.35 1ripA6 GLU 78 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.95 1ripA6 GLU 78 HG2 0.04 -0.14 -0.40 -0.04 2.34 1.80 1ripA6 GLU 78 HG3 0.04 -0.01 -0.31 -0.04 2.34 2.03 1ripA6 ILE 79 H -0.03 -0.28 0.19 -0.55 8.25 7.58 1ripA6 ILE 79 HA -0.05 -0.07 0.37 -0.75 4.18 3.67 1ripA6 ILE 79 HB -0.04 -0.13 0.13 -0.04 1.89 1.81 1ripA6 ILE 79 HG12 -0.01 -0.02 0.11 -0.04 1.49 1.53 1ripA6 ILE 79 HG13 -0.01 0.06 -0.13 -0.04 1.21 1.09 1ripA6 ILE 79 HG23 -0.05 -0.03 -0.35 -0.04 0.93 0.46 1ripA6 ILE 79 HD13 -0.01 -0.09 -0.03 -0.04 0.88 0.71 1ripA6 VAL 80 H -0.02 -0.05 0.11 -0.55 8.24 7.73 1ripA6 VAL 80 HA -0.01 -0.09 0.33 -0.75 4.13 3.60 1ripA6 VAL 80 HB -0.00 0.01 -0.31 -0.04 2.12 1.77 1ripA6 VAL 80 HG13 -0.00 -0.05 -0.15 -0.04 0.97 0.73 1ripA6 VAL 80 HG23 0.00 -0.05 -0.17 -0.04 0.95 0.69 1ripA6 GLU 81 H -0.01 0.14 0.14 -0.55 8.60 8.33 1ripA6 GLU 81 HA -0.01 0.03 0.32 -0.75 4.29 3.88 1ripA6 GLU 81 HB2 -0.01 -0.05 -0.18 -0.04 2.09 1.81 1ripA6 GLU 81 HB3 -0.02 -0.04 0.32 -0.04 1.99 2.21 1ripA6 GLU 81 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 1ripA6 GLU 81 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1ripA6 LYS 82 H -0.01 0.18 -0.07 -0.55 8.42 7.97 1ripA6 LYS 82 HA -0.01 0.08 0.59 -0.75 4.32 4.23 1ripA6 LYS 82 HB2 -0.02 0.16 -0.16 -0.04 1.87 1.80 1ripA6 LYS 82 HB3 -0.02 -0.08 -0.12 -0.04 1.79 1.53 1ripA6 LYS 82 HG2 -0.01 0.01 -0.30 -0.04 1.46 1.12 1ripA6 LYS 82 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 1ripA6 LYS 82 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 1ripA6 LYS 82 HD3 -0.03 0.07 -0.03 -0.04 1.68 1.64 1ripA6 LYS 82 HE2 -0.05 -0.07 -0.04 -0.04 2.99 2.80 1ripA6 LYS 82 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.81 1ripA6 ALA 83 H -0.01 0.13 0.04 -0.55 8.40 8.01 1ripA6 ALA 83 HA -0.01 -0.07 0.39 -0.75 4.34 3.90 1ripA6 ALA 83 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1ripA6 VAL 84 H -0.00 -0.00 -0.03 -0.55 8.24 7.66 1ripA6 VAL 84 HA -0.00 0.02 0.29 -0.75 4.13 3.68 1ripA6 VAL 84 HB -0.00 0.23 0.48 -0.04 2.12 2.78 1ripA6 VAL 84 HG13 -0.01 -0.04 -0.49 -0.04 0.97 0.40 1ripA6 VAL 84 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.90 1ripA6 ARG 85 H -0.00 0.13 0.06 -0.55 8.46 8.09 1ripA6 ARG 85 HA -0.00 0.06 0.19 -0.75 4.34 3.83 1ripA6 ARG 85 HB2 -0.00 -0.03 -0.33 -0.04 1.90 1.50 1ripA6 ARG 85 HB3 -0.00 0.14 0.38 -0.04 1.80 2.28 1ripA6 ARG 85 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 1ripA6 ARG 85 HG3 -0.00 0.00 0.00 -0.04 1.67 1.63 1ripA6 ARG 85 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1ripA6 ARG 85 HD3 -0.00 0.04 0.05 -0.04 3.22 3.27