============================================================================= 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 1.692 3.438 -0.166 -99.200 -91.000 TYR 25 0.840 -11.778 10.306 -0.668 -99.200 -91.000 HIS 28 0.900 -16.053 10.480 3.747 -99.200 -91.000 TYR 31 0.840 -23.673 11.992 3.467 -99.200 -91.000 TYR 37 0.840 -14.065 3.947 2.470 -99.200 -91.000 TYR 41 0.840 -0.443 1.232 -1.145 -99.200 -91.000 HIS 44 0.900 4.881 -12.416 -4.486 -99.200 -91.000 HIS 47 0.900 8.281 -20.408 0.617 -99.200 -91.000 PHE 70 1.000 8.909 0.096 -2.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ripA1 GLN 5 HA -0.01 -0.13 0.19 -0.75 4.36 3.65 1ripA1 GLN 5 HB2 -0.01 0.00 -0.05 -0.04 2.15 2.06 1ripA1 GLN 5 HB3 -0.02 0.06 -0.12 -0.04 2.02 1.90 1ripA1 GLN 5 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.34 1ripA1 GLN 5 HG3 -0.01 0.00 -0.01 -0.04 2.39 2.33 1ripA1 GLN 5 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.91 1ripA1 GLN 5 HE22 -0.03 -0.00 0.02 -0.04 7.69 7.64 1ripA1 ARG 6 H -0.01 0.03 0.06 -0.55 8.46 7.98 1ripA1 ARG 6 HA -0.00 0.07 0.42 -0.75 4.34 4.07 1ripA1 ARG 6 HB2 -0.01 -0.02 0.20 -0.04 1.90 2.02 1ripA1 ARG 6 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.81 1ripA1 ARG 6 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 1ripA1 ARG 6 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 1ripA1 ARG 6 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1ripA1 ARG 6 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1ripA1 LYS 7 H -0.01 0.01 0.02 -0.55 8.42 7.89 1ripA1 LYS 7 HA 0.02 0.30 0.74 -0.75 4.32 4.62 1ripA1 LYS 7 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 1ripA1 LYS 7 HB3 0.05 -0.07 0.18 -0.04 1.79 1.91 1ripA1 LYS 7 HG2 0.02 0.09 -0.08 -0.04 1.46 1.45 1ripA1 LYS 7 HG3 0.01 -0.13 -0.74 -0.04 1.46 0.56 1ripA1 LYS 7 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1ripA1 LYS 7 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1ripA1 LYS 7 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 1ripA1 LYS 7 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 1ripA1 VAL 8 H 0.05 0.09 0.12 -0.55 8.24 7.96 1ripA1 VAL 8 HA -0.19 -0.14 0.35 -0.75 4.13 3.40 1ripA1 VAL 8 HB -0.26 0.21 0.35 -0.04 2.12 2.37 1ripA1 VAL 8 HG13 -0.10 -0.13 -0.32 -0.04 0.97 0.38 1ripA1 VAL 8 HG23 -0.07 -0.03 -0.02 -0.04 0.95 0.79 1ripA1 TYR 9 H -0.29 0.37 0.15 -0.55 8.29 7.97 1ripA1 TYR 9 HA -0.05 0.10 0.19 -0.75 4.56 4.05 1ripA1 TYR 9 HB2 -0.01 -0.10 0.11 -0.04 3.06 3.01 1ripA1 TYR 9 HB3 -0.01 0.33 0.37 -0.04 2.98 3.62 1ripA1 TYR 9 HD2 -0.33 0.09 -0.35 -0.04 7.15 6.52 1ripA1 TYR 9 HE2 -0.96 0.01 -0.33 -0.04 6.85 5.52 1ripA1 VAL 10 H 0.36 0.22 0.00 -0.55 8.24 8.28 1ripA1 VAL 10 HA -0.05 -0.11 0.21 -0.75 4.13 3.43 1ripA1 VAL 10 HB -0.12 -0.07 0.44 -0.04 2.12 2.33 1ripA1 VAL 10 HG13 -0.00 0.01 -0.44 -0.04 0.97 0.50 1ripA1 VAL 10 HG23 0.00 -0.05 -0.43 -0.04 0.95 0.44 1ripA1 GLY 11 H 0.06 0.09 -0.44 -0.55 8.43 7.61 1ripA1 GLY 11 HA2 0.07 0.03 0.10 -0.51 4.01 3.69 1ripA1 GLY 11 HA3 0.11 0.21 1.07 -0.51 4.01 4.90 1ripA1 ARG 12 H 0.12 0.10 0.22 -0.55 8.46 8.34 1ripA1 ARG 12 HA 0.07 0.13 0.53 -0.75 4.34 4.33 1ripA1 ARG 12 HB2 0.10 0.02 -0.29 -0.04 1.90 1.69 1ripA1 ARG 12 HB3 0.07 -0.13 -0.49 -0.04 1.80 1.21 1ripA1 ARG 12 HG2 0.05 0.07 0.10 -0.04 1.67 1.85 1ripA1 ARG 12 HG3 0.04 -0.01 0.00 -0.04 1.67 1.66 1ripA1 ARG 12 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.13 1ripA1 ARG 12 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 1ripA1 VAL 13 H 0.06 0.28 0.21 -0.55 8.24 8.24 1ripA1 VAL 13 HA 0.05 -0.15 0.29 -0.75 4.13 3.57 1ripA1 VAL 13 HB 0.10 0.10 0.45 -0.04 2.12 2.73 1ripA1 VAL 13 HG13 0.05 -0.13 -0.03 -0.04 0.97 0.81 1ripA1 VAL 13 HG23 0.07 0.04 -0.75 -0.04 0.95 0.27 1ripA1 VAL 14 H 0.13 0.44 0.23 -0.55 8.24 8.48 1ripA1 VAL 14 HA 0.11 0.18 0.02 -0.75 4.13 3.68 1ripA1 VAL 14 HB 0.06 -0.03 0.30 -0.04 2.12 2.41 1ripA1 VAL 14 HG13 0.06 0.00 0.14 -0.04 0.97 1.13 1ripA1 VAL 14 HG23 0.06 0.02 -0.60 -0.04 0.95 0.39 1ripA1 SER 15 H 0.08 0.10 -0.54 -0.55 8.46 7.55 1ripA1 SER 15 HA 0.14 -0.17 0.82 -0.75 4.49 4.53 1ripA1 SER 15 HB2 -0.01 0.10 0.29 -0.04 3.95 4.29 1ripA1 SER 15 HB3 0.03 0.06 -0.06 -0.04 3.93 3.92 1ripA1 ASP 16 H 0.05 0.31 0.20 -0.55 8.40 8.41 1ripA1 ASP 16 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 1ripA1 ASP 16 HB2 0.04 -0.05 0.21 -0.04 2.71 2.87 1ripA1 ASP 16 HB3 0.07 0.66 0.68 -0.04 2.70 4.07 1ripA1 LYS 17 H 0.10 -0.15 -0.88 -0.55 8.42 6.94 1ripA1 LYS 17 HA 0.11 -0.10 0.40 -0.75 4.32 3.97 1ripA1 LYS 17 HB2 0.04 0.01 -0.25 -0.04 1.87 1.63 1ripA1 LYS 17 HB3 0.03 0.13 0.25 -0.04 1.79 2.16 1ripA1 LYS 17 HG2 0.06 -0.18 0.18 -0.04 1.46 1.48 1ripA1 LYS 17 HG3 0.03 0.02 0.04 -0.04 1.46 1.52 1ripA1 LYS 17 HD2 0.02 0.09 0.01 -0.04 1.69 1.77 1ripA1 LYS 17 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.60 1ripA1 LYS 17 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 1ripA1 LYS 17 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1ripA1 MET 18 H 0.05 -0.04 0.21 -0.55 8.47 8.15 1ripA1 MET 18 HA 0.02 0.12 0.28 -0.75 4.52 4.18 1ripA1 MET 18 HB2 0.02 0.39 0.42 -0.04 2.15 2.94 1ripA1 MET 18 HB3 0.03 -0.35 -0.10 -0.04 2.03 1.57 1ripA1 MET 18 HG2 0.02 -0.07 0.13 -0.04 2.63 2.67 1ripA1 MET 18 HG3 0.01 0.05 0.15 -0.04 2.56 2.73 1ripA1 MET 18 HE3 0.01 0.02 -0.01 -0.04 2.10 2.07 1ripA1 ASP 19 H 0.02 0.05 0.21 -0.55 8.40 8.13 1ripA1 ASP 19 HA -0.00 0.01 0.34 -0.75 4.63 4.22 1ripA1 ASP 19 HB2 -0.00 0.09 -0.23 -0.04 2.71 2.53 1ripA1 ASP 19 HB3 -0.01 0.05 0.22 -0.04 2.70 2.92 1ripA1 LYS 20 H -0.01 -0.25 -0.85 -0.55 8.42 6.75 1ripA1 LYS 20 HA -0.06 0.24 1.00 -0.75 4.32 4.75 1ripA1 LYS 20 HB2 -0.01 -0.34 0.13 -0.04 1.87 1.61 1ripA1 LYS 20 HB3 -0.05 0.09 -0.03 -0.04 1.79 1.75 1ripA1 LYS 20 HG2 -0.02 0.24 -0.19 -0.04 1.46 1.46 1ripA1 LYS 20 HG3 -0.01 -0.10 0.03 -0.04 1.46 1.34 1ripA1 LYS 20 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.57 1ripA1 LYS 20 HD3 -0.05 0.05 0.14 -0.04 1.68 1.78 1ripA1 LYS 20 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1ripA1 LYS 20 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1ripA1 THR 21 H -0.04 0.11 0.03 -0.55 8.28 7.83 1ripA1 THR 21 HA -0.47 -0.24 -0.15 -0.75 4.39 2.78 1ripA1 THR 21 HB -1.84 -0.09 -0.05 -0.04 4.32 2.30 1ripA1 THR 21 HG23 -0.22 -0.06 -0.45 -0.04 1.22 0.45 1ripA1 ILE 22 H 0.33 -0.38 -0.21 -0.55 8.25 7.44 1ripA1 ILE 22 HA 0.21 0.28 0.48 -0.75 4.18 4.39 1ripA1 ILE 22 HB 0.08 -0.05 -0.35 -0.04 1.89 1.53 1ripA1 ILE 22 HG12 0.11 -0.00 0.12 -0.04 1.49 1.67 1ripA1 ILE 22 HG13 0.15 0.14 0.22 -0.04 1.21 1.68 1ripA1 ILE 22 HG23 0.04 -0.04 -0.11 -0.04 0.93 0.79 1ripA1 ILE 22 HD13 0.11 -0.01 0.01 -0.04 0.88 0.95 1ripA1 THR 23 H 0.14 0.33 0.05 -0.55 8.28 8.25 1ripA1 THR 23 HA 0.22 0.01 0.24 -0.75 4.39 4.10 1ripA1 THR 23 HB 0.16 0.23 -0.85 -0.04 4.32 3.81 1ripA1 THR 23 HG23 0.32 -0.01 -0.42 -0.04 1.22 1.07 1ripA1 VAL 24 H 0.21 0.84 0.18 -0.55 8.24 8.93 1ripA1 VAL 24 HA 0.17 -0.24 0.63 -0.75 4.13 3.93 1ripA1 VAL 24 HB 0.15 0.24 0.47 -0.04 2.12 2.93 1ripA1 VAL 24 HG13 0.29 0.00 -0.43 -0.04 0.97 0.80 1ripA1 VAL 24 HG23 0.23 0.07 -0.28 -0.04 0.95 0.93 1ripA1 LEU 25 H 0.54 0.19 0.04 -0.55 8.37 8.59 1ripA1 LEU 25 HA -0.44 -0.32 0.38 -0.75 4.35 3.21 1ripA1 LEU 25 HB2 0.05 0.58 0.43 -0.04 1.64 2.66 1ripA1 LEU 25 HB3 0.01 -0.08 -0.09 -0.04 1.64 1.45 1ripA1 LEU 25 HG -0.31 -0.34 0.28 -0.04 1.64 1.23 1ripA1 LEU 25 HD13 -0.04 0.06 0.01 -0.04 0.93 0.92 1ripA1 LEU 25 HD23 -0.10 -0.01 0.15 -0.04 0.89 0.88 1ripA1 VAL 26 H -0.20 0.36 -0.04 -0.55 8.24 7.80 1ripA1 VAL 26 HA 0.10 0.02 0.46 -0.75 4.13 3.96 1ripA1 VAL 26 HB 0.39 -0.13 -0.61 -0.04 2.12 1.73 1ripA1 VAL 26 HG13 0.16 0.04 0.05 -0.04 0.97 1.18 1ripA1 VAL 26 HG23 0.40 -0.12 -0.33 -0.04 0.95 0.85 1ripA1 GLU 27 H -0.02 0.00 0.15 -0.55 8.60 8.20 1ripA1 GLU 27 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 1ripA1 GLU 27 HB2 0.08 0.21 -0.08 -0.04 2.09 2.26 1ripA1 GLU 27 HB3 0.17 -0.15 0.02 -0.04 1.99 1.98 1ripA1 GLU 27 HG2 0.08 0.04 0.11 -0.04 2.34 2.53 1ripA1 GLU 27 HG3 0.07 -0.04 0.10 -0.04 2.34 2.43 1ripA1 THR 28 H 0.08 0.18 -1.01 -0.55 8.28 6.98 1ripA1 THR 28 HA -0.03 0.06 -0.61 -0.75 4.39 3.05 1ripA1 THR 28 HB -0.06 0.22 0.29 -0.04 4.32 4.72 1ripA1 THR 28 HG23 0.00 0.01 -0.56 -0.04 1.22 0.63 1ripA1 TYR 29 H 0.02 0.71 -0.02 -0.55 8.29 8.45 1ripA1 TYR 29 HA -0.06 0.08 0.36 -0.75 4.56 4.19 1ripA1 TYR 29 HB2 -0.13 0.14 0.12 -0.04 3.06 3.14 1ripA1 TYR 29 HB3 -0.21 -0.37 0.27 -0.04 2.98 2.63 1ripA1 TYR 29 HD2 -0.17 0.02 -0.22 -0.04 7.15 6.75 1ripA1 TYR 29 HE2 -0.19 -0.04 0.01 -0.04 6.85 6.59 1ripA1 LYS 30 H -1.84 0.13 0.11 -0.55 8.42 6.27 1ripA1 LYS 30 HA -0.24 0.12 0.39 -0.75 4.32 3.84 1ripA1 LYS 30 HB2 -1.22 -0.01 0.22 -0.04 1.87 0.81 1ripA1 LYS 30 HB3 -0.18 -0.11 0.16 -0.04 1.79 1.62 1ripA1 LYS 30 HG2 -0.16 0.02 0.07 -0.04 1.46 1.34 1ripA1 LYS 30 HG3 -0.23 0.08 0.10 -0.04 1.46 1.36 1ripA1 LYS 30 HD2 -0.27 0.05 0.07 -0.04 1.69 1.50 1ripA1 LYS 30 HD3 -0.83 -0.06 0.13 -0.04 1.68 0.89 1ripA1 LYS 30 HE2 -0.15 -0.00 0.06 -0.04 2.99 2.86 1ripA1 LYS 30 HE3 -0.11 -0.01 0.05 -0.04 2.99 2.88 1ripA1 LYS 31 H 0.13 0.03 -0.05 -0.55 8.42 7.98 1ripA1 LYS 31 HA 0.17 -0.06 0.16 -0.75 4.32 3.83 1ripA1 LYS 31 HB2 0.18 0.25 0.39 -0.04 1.87 2.65 1ripA1 LYS 31 HB3 0.11 -0.09 -0.15 -0.04 1.79 1.61 1ripA1 LYS 31 HG2 0.28 -0.02 -0.04 -0.04 1.46 1.64 1ripA1 LYS 31 HG3 0.20 -0.02 0.02 -0.04 1.46 1.62 1ripA1 LYS 31 HD2 0.09 -0.06 -0.04 -0.04 1.69 1.64 1ripA1 LYS 31 HD3 0.13 0.01 -0.20 -0.04 1.68 1.58 1ripA1 LYS 31 HE2 0.10 -0.08 0.01 -0.04 2.99 2.98 1ripA1 LYS 31 HE3 0.16 0.06 -0.01 -0.04 2.99 3.16 1ripA1 HIS 32 H 0.13 0.02 -0.03 -0.55 8.41 7.99 1ripA1 HIS 32 HA 0.09 0.04 0.27 -0.75 4.63 4.28 1ripA1 HIS 32 HB2 0.10 0.02 0.14 -0.04 3.26 3.49 1ripA1 HIS 32 HB3 0.16 -0.07 0.01 -0.04 3.20 3.27 1ripA1 HIS 32 HD2 0.14 0.03 -0.08 -0.04 6.97 7.02 1ripA1 HIS 32 HE1 0.13 0.06 -0.23 -0.04 7.75 7.67 1ripA1 PRO 33 HA 0.15 0.15 0.51 -0.51 4.44 4.74 1ripA1 PRO 33 HB2 0.05 -0.07 0.07 -0.04 2.28 2.29 1ripA1 PRO 33 HB3 0.05 0.08 0.10 -0.04 2.02 2.22 1ripA1 PRO 33 HG2 -0.11 -0.04 0.14 -0.04 2.03 1.98 1ripA1 PRO 33 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 1ripA1 PRO 33 HD2 -0.69 0.02 0.19 -0.04 3.68 3.17 1ripA1 PRO 33 HD3 0.08 0.11 0.21 -0.04 3.65 4.01 1ripA1 LEU 34 H -0.04 -0.04 0.07 -0.55 8.37 7.82 1ripA1 LEU 34 HA 0.51 0.09 0.21 -0.75 4.35 4.40 1ripA1 LEU 34 HB2 0.12 -0.02 -0.38 -0.04 1.64 1.33 1ripA1 LEU 34 HB3 0.12 -0.03 -0.08 -0.04 1.64 1.61 1ripA1 LEU 34 HG 0.22 0.16 0.15 -0.04 1.64 2.13 1ripA1 LEU 34 HD13 0.03 -0.03 0.06 -0.04 0.93 0.94 1ripA1 LEU 34 HD23 0.13 -0.03 0.03 -0.04 0.89 0.98 1ripA1 TYR 35 H 0.07 0.03 0.06 -0.55 8.29 7.90 1ripA1 TYR 35 HA -0.03 0.07 0.34 -0.75 4.56 4.19 1ripA1 TYR 35 HB2 -0.13 0.04 0.13 -0.04 3.06 3.06 1ripA1 TYR 35 HB3 -0.24 -0.17 0.06 -0.04 2.98 2.60 1ripA1 TYR 35 HD2 -0.05 -0.06 -0.06 -0.04 7.15 6.95 1ripA1 TYR 35 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.74 1ripA1 GLY 36 H 0.05 -0.12 -0.03 -0.55 8.43 7.78 1ripA1 GLY 36 HA2 -0.13 0.17 0.39 -0.51 4.01 3.93 1ripA1 GLY 36 HA3 -0.50 0.07 0.50 -0.51 4.01 3.57 1ripA1 LYS 37 H 0.20 0.11 -0.08 -0.55 8.42 8.10 1ripA1 LYS 37 HA 0.06 0.24 0.75 -0.75 4.32 4.62 1ripA1 LYS 37 HB2 0.24 -0.09 0.04 -0.04 1.87 2.02 1ripA1 LYS 37 HB3 0.21 -0.01 0.12 -0.04 1.79 2.07 1ripA1 LYS 37 HG2 0.06 0.04 0.09 -0.04 1.46 1.61 1ripA1 LYS 37 HG3 0.14 0.03 0.01 -0.04 1.46 1.60 1ripA1 LYS 37 HD2 0.17 -0.04 0.02 -0.04 1.69 1.80 1ripA1 LYS 37 HD3 0.13 0.00 0.04 -0.04 1.68 1.81 1ripA1 LYS 37 HE2 0.07 0.02 0.02 -0.04 2.99 3.05 1ripA1 LYS 37 HE3 0.07 0.02 0.00 -0.04 2.99 3.05 1ripA1 ARG 38 H -0.04 0.21 -0.77 -0.55 8.46 7.31 1ripA1 ARG 38 HA -0.11 0.05 0.27 -0.75 4.34 3.80 1ripA1 ARG 38 HB2 -0.14 0.14 -0.41 -0.04 1.90 1.44 1ripA1 ARG 38 HB3 -0.24 0.01 0.11 -0.04 1.80 1.64 1ripA1 ARG 38 HG2 -0.09 0.01 -0.02 -0.04 1.67 1.53 1ripA1 ARG 38 HG3 -0.07 0.00 -0.08 -0.04 1.67 1.48 1ripA1 ARG 38 HD2 -0.11 0.02 -0.05 -0.04 3.22 3.04 1ripA1 ARG 38 HD3 -0.06 0.00 -0.04 -0.04 3.22 3.08 1ripA1 VAL 39 H -0.48 0.35 0.32 -0.55 8.24 7.89 1ripA1 VAL 39 HA -1.61 -0.05 0.30 -0.75 4.13 2.02 1ripA1 VAL 39 HB -1.07 0.40 0.55 -0.04 2.12 1.96 1ripA1 VAL 39 HG13 -1.11 -0.02 -0.25 -0.04 0.97 -0.45 1ripA1 VAL 39 HG23 -0.68 -0.05 -0.37 -0.04 0.95 -0.19 1ripA1 LYS 40 H -1.20 0.30 -0.13 -0.55 8.42 6.84 1ripA1 LYS 40 HA -0.23 -0.04 0.27 -0.75 4.32 3.57 1ripA1 LYS 40 HB2 -0.08 0.07 0.59 -0.04 1.87 2.41 1ripA1 LYS 40 HB3 -0.06 -0.10 0.08 -0.04 1.79 1.66 1ripA1 LYS 40 HG2 -0.13 -0.06 -0.09 -0.04 1.46 1.14 1ripA1 LYS 40 HG3 -0.28 -0.15 -0.73 -0.04 1.46 0.26 1ripA1 LYS 40 HD2 -0.02 0.01 0.03 -0.04 1.69 1.66 1ripA1 LYS 40 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.50 1ripA1 LYS 40 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.80 1ripA1 LYS 40 HE3 -0.15 -0.04 -0.06 -0.04 2.99 2.70 1ripA1 TYR 41 H -0.19 -0.06 -0.43 -0.55 8.29 7.06 1ripA1 TYR 41 HA 0.08 0.02 -0.02 -0.75 4.56 3.88 1ripA1 TYR 41 HB2 0.00 0.17 0.56 -0.04 3.06 3.75 1ripA1 TYR 41 HB3 0.02 -0.01 0.24 -0.04 2.98 3.19 1ripA1 TYR 41 HD2 -0.01 0.14 -0.04 -0.04 7.15 7.20 1ripA1 TYR 41 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 1ripA1 SER 42 H 0.12 -0.00 -1.06 -0.55 8.46 6.97 1ripA1 SER 42 HA 0.02 0.18 0.45 -0.75 4.49 4.39 1ripA1 SER 42 HB2 0.06 -0.12 0.16 -0.04 3.95 4.01 1ripA1 SER 42 HB3 0.08 0.09 0.15 -0.04 3.93 4.21 1ripA1 LYS 43 H -0.00 0.61 -0.19 -0.55 8.42 8.28 1ripA1 LYS 43 HA -0.12 0.01 0.20 -0.75 4.32 3.65 1ripA1 LYS 43 HB2 0.02 -0.01 -0.49 -0.04 1.87 1.36 1ripA1 LYS 43 HB3 -0.09 -0.19 0.01 -0.04 1.79 1.48 1ripA1 LYS 43 HG2 -0.06 -0.07 0.19 -0.04 1.46 1.48 1ripA1 LYS 43 HG3 -0.01 0.14 0.13 -0.04 1.46 1.68 1ripA1 LYS 43 HD2 -0.11 0.02 -0.06 -0.04 1.69 1.49 1ripA1 LYS 43 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 1ripA1 LYS 43 HE2 0.08 -0.02 -0.01 -0.04 2.99 2.99 1ripA1 LYS 43 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 1ripA1 LYS 44 H -1.28 0.28 -0.04 -0.55 8.42 6.82 1ripA1 LYS 44 HA -0.93 -0.41 0.45 -0.75 4.32 2.67 1ripA1 LYS 44 HB2 -0.31 -0.01 -0.00 -0.04 1.87 1.51 1ripA1 LYS 44 HB3 -0.29 0.43 0.11 -0.04 1.79 2.00 1ripA1 LYS 44 HG2 -0.37 -0.26 -0.58 -0.04 1.46 0.21 1ripA1 LYS 44 HG3 -0.31 -0.01 -0.16 -0.04 1.46 0.95 1ripA1 LYS 44 HD2 -0.13 -0.03 -0.09 -0.04 1.69 1.40 1ripA1 LYS 44 HD3 -0.13 0.24 -0.11 -0.04 1.68 1.64 1ripA1 LYS 44 HE2 -0.09 -0.04 -0.09 -0.04 2.99 2.73 1ripA1 LYS 44 HE3 -0.09 -0.02 -0.08 -0.04 2.99 2.75 1ripA1 TYR 45 H -0.31 0.29 -0.02 -0.55 8.29 7.69 1ripA1 TYR 45 HA 0.05 0.09 0.65 -0.75 4.56 4.59 1ripA1 TYR 45 HB2 0.24 -0.05 -0.26 -0.04 3.06 2.95 1ripA1 TYR 45 HB3 0.27 0.11 -0.07 -0.04 2.98 3.25 1ripA1 TYR 45 HD2 0.01 0.11 -0.22 -0.04 7.15 7.01 1ripA1 TYR 45 HE2 -0.60 0.14 -0.48 -0.04 6.85 5.86 1ripA1 LYS 46 H 0.10 0.12 0.05 -0.55 8.42 8.13 1ripA1 LYS 46 HA 0.05 0.08 0.21 -0.75 4.32 3.90 1ripA1 LYS 46 HB2 0.03 -0.13 0.17 -0.04 1.87 1.90 1ripA1 LYS 46 HB3 0.05 0.06 0.13 -0.04 1.79 1.98 1ripA1 LYS 46 HG2 0.12 -0.10 -0.31 -0.04 1.46 1.13 1ripA1 LYS 46 HG3 0.04 0.10 -0.17 -0.04 1.46 1.39 1ripA1 LYS 46 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 1ripA1 LYS 46 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1ripA1 LYS 46 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.89 1ripA1 LYS 46 HE3 -0.05 0.05 -0.13 -0.04 2.99 2.82 1ripA1 ALA 47 H 0.05 0.05 -0.01 -0.55 8.40 7.95 1ripA1 ALA 47 HA 0.10 0.49 -0.01 -0.75 4.34 4.17 1ripA1 ALA 47 HB3 0.13 0.00 -0.22 -0.04 1.41 1.28 1ripA1 HIS 48 H 0.23 0.33 0.23 -0.55 8.41 8.65 1ripA1 HIS 48 HA 0.02 0.16 0.38 -0.75 4.63 4.44 1ripA1 HIS 48 HB2 0.01 0.07 0.25 -0.04 3.26 3.55 1ripA1 HIS 48 HB3 0.02 0.21 0.14 -0.04 3.20 3.53 1ripA1 HIS 48 HD2 0.01 0.07 -0.05 -0.04 6.97 6.95 1ripA1 HIS 48 HE1 0.04 0.13 -0.26 -0.04 7.75 7.61 1ripA1 ASP 49 H -0.30 0.25 0.07 -0.55 8.40 7.87 1ripA1 ASP 49 HA -0.25 0.15 0.73 -0.75 4.63 4.50 1ripA1 ASP 49 HB2 -0.16 -0.10 -0.01 -0.04 2.71 2.41 1ripA1 ASP 49 HB3 -0.11 0.24 -0.12 -0.04 2.70 2.67 1ripA1 GLU 50 H -0.31 0.22 -0.06 -0.55 8.60 7.91 1ripA1 GLU 50 HA -0.07 0.12 0.54 -0.75 4.29 4.14 1ripA1 GLU 50 HB2 0.15 0.06 0.13 -0.04 2.09 2.39 1ripA1 GLU 50 HB3 0.24 -0.06 0.03 -0.04 1.99 2.15 1ripA1 GLU 50 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 1ripA1 GLU 50 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 1ripA1 HIS 51 H -0.09 0.34 -0.44 -0.55 8.41 7.68 1ripA1 HIS 51 HA -0.03 -0.02 0.37 -0.75 4.63 4.20 1ripA1 HIS 51 HB2 0.00 0.02 -0.33 -0.04 3.26 2.92 1ripA1 HIS 51 HB3 -0.01 0.11 0.26 -0.04 3.20 3.51 1ripA1 HIS 51 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 1ripA1 HIS 51 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1ripA1 ASN 52 H -0.20 0.19 0.12 -0.55 8.53 8.10 1ripA1 ASN 52 HA 0.02 0.06 0.33 -0.75 4.76 4.41 1ripA1 ASN 52 HB2 0.11 0.08 -0.56 -0.04 2.88 2.47 1ripA1 ASN 52 HB3 0.03 0.07 0.16 -0.04 2.79 3.01 1ripA1 ASN 52 HD21 0.03 0.06 0.00 -0.04 7.03 7.09 1ripA1 ASN 52 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 1ripA1 GLU 53 H -0.08 -0.08 -0.71 -0.55 8.60 7.19 1ripA1 GLU 53 HA -0.07 -0.07 0.18 -0.75 4.29 3.58 1ripA1 GLU 53 HB2 -0.04 -0.08 -0.43 -0.04 2.09 1.50 1ripA1 GLU 53 HB3 -0.03 0.26 0.07 -0.04 1.99 2.25 1ripA1 GLU 53 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 1ripA1 GLU 53 HG3 -0.04 -0.10 0.07 -0.04 2.34 2.22 1ripA1 ALA 54 H -0.03 0.31 -0.92 -0.55 8.40 7.22 1ripA1 ALA 54 HA -0.01 0.15 0.17 -0.75 4.34 3.90 1ripA1 ALA 54 HB3 -0.06 -0.08 0.02 -0.04 1.41 1.25 1ripA1 LYS 55 H -0.02 -0.14 0.16 -0.55 8.42 7.85 1ripA1 LYS 55 HA -0.00 -0.10 0.36 -0.75 4.32 3.83 1ripA1 LYS 55 HB2 -0.01 0.06 -0.38 -0.04 1.87 1.50 1ripA1 LYS 55 HB3 -0.00 0.12 0.46 -0.04 1.79 2.33 1ripA1 LYS 55 HG2 0.00 -0.00 0.03 -0.04 1.46 1.44 1ripA1 LYS 55 HG3 -0.00 -0.08 0.02 -0.04 1.46 1.35 1ripA1 LYS 55 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.63 1ripA1 LYS 55 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1ripA1 LYS 55 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1ripA1 LYS 55 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1ripA1 VAL 56 H 0.01 -0.05 0.02 -0.55 8.24 7.67 1ripA1 VAL 56 HA 0.03 -0.07 0.31 -0.75 4.13 3.65 1ripA1 VAL 56 HB 0.01 0.37 0.22 -0.04 2.12 2.69 1ripA1 VAL 56 HG13 0.02 -0.03 0.09 -0.04 0.97 1.01 1ripA1 VAL 56 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 1ripA1 GLY 57 H 0.04 -0.23 -0.19 -0.55 8.43 7.50 1ripA1 GLY 57 HA2 0.03 -0.06 0.16 -0.51 4.01 3.63 1ripA1 GLY 57 HA3 0.05 -0.02 0.27 -0.51 4.01 3.79 1ripA1 ASP 58 H 0.04 -0.06 -0.30 -0.55 8.40 7.53 1ripA1 ASP 58 HA 0.03 -0.02 0.33 -0.75 4.63 4.22 1ripA1 ASP 58 HB2 0.02 0.15 0.56 -0.04 2.71 3.40 1ripA1 ASP 58 HB3 0.03 -0.00 0.17 -0.04 2.70 2.86 1ripA1 ILE 59 H 0.03 0.55 0.06 -0.55 8.25 8.34 1ripA1 ILE 59 HA 0.06 0.18 0.31 -0.75 4.18 3.97 1ripA1 ILE 59 HB 0.03 0.01 0.09 -0.04 1.89 1.97 1ripA1 ILE 59 HG12 0.03 -0.06 -0.62 -0.04 1.49 0.80 1ripA1 ILE 59 HG13 0.03 -0.01 -0.10 -0.04 1.21 1.09 1ripA1 ILE 59 HG23 0.04 0.00 -0.14 -0.04 0.93 0.79 1ripA1 ILE 59 HD13 0.05 -0.04 -0.11 -0.04 0.88 0.73 1ripA1 VAL 60 H 0.07 0.61 -0.10 -0.55 8.24 8.26 1ripA1 VAL 60 HA 0.02 -0.06 -0.65 -0.75 4.13 2.69 1ripA1 VAL 60 HB 0.04 0.03 0.10 -0.04 2.12 2.24 1ripA1 VAL 60 HG13 0.08 0.03 0.21 -0.04 0.97 1.24 1ripA1 VAL 60 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1ripA1 LYS 61 H -0.00 0.37 0.18 -0.55 8.42 8.41 1ripA1 LYS 61 HA -0.10 -0.16 0.43 -0.75 4.32 3.73 1ripA1 LYS 61 HB2 -0.06 0.24 0.32 -0.04 1.87 2.32 1ripA1 LYS 61 HB3 -0.08 -0.00 -0.74 -0.04 1.79 0.93 1ripA1 LYS 61 HG2 -0.20 -0.19 -0.13 -0.04 1.46 0.89 1ripA1 LYS 61 HG3 -0.19 0.11 0.24 -0.04 1.46 1.58 1ripA1 LYS 61 HD2 -0.07 0.03 -0.00 -0.04 1.69 1.60 1ripA1 LYS 61 HD3 -0.10 0.06 -0.12 -0.04 1.68 1.49 1ripA1 LYS 61 HE2 -0.14 -0.00 -0.04 -0.04 2.99 2.77 1ripA1 LYS 61 HE3 -0.12 0.04 0.04 -0.04 2.99 2.92 1ripA1 ILE 62 H -0.38 0.44 0.09 -0.55 8.25 7.86 1ripA1 ILE 62 HA -0.53 -0.19 0.64 -0.75 4.18 3.34 1ripA1 ILE 62 HB -0.81 -0.05 0.22 -0.04 1.89 1.21 1ripA1 ILE 62 HG12 0.01 0.11 -0.20 -0.04 1.49 1.37 1ripA1 ILE 62 HG13 -0.38 -0.26 -1.03 -0.04 1.21 -0.51 1ripA1 ILE 62 HG23 -0.37 -0.10 0.18 -0.04 0.93 0.60 1ripA1 ILE 62 HD13 -0.34 0.05 -0.18 -0.04 0.88 0.37 1ripA1 MET 63 H -0.61 0.21 -0.06 -0.55 8.47 7.47 1ripA1 MET 63 HA -1.42 0.05 0.09 -0.75 4.52 2.49 1ripA1 MET 63 HB2 -0.37 0.27 0.40 -0.04 2.15 2.41 1ripA1 MET 63 HB3 -0.29 -0.27 -0.02 -0.04 2.03 1.41 1ripA1 MET 63 HG2 -0.01 -0.32 0.12 -0.04 2.63 2.38 1ripA1 MET 63 HG3 -0.01 0.12 -0.09 -0.04 2.56 2.54 1ripA1 MET 63 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.00 1ripA1 GLU 64 H -0.00 -0.09 0.20 -0.55 8.60 8.16 1ripA1 GLU 64 HA 0.22 0.22 0.42 -0.75 4.29 4.40 1ripA1 GLU 64 HB2 0.25 0.06 0.03 -0.04 2.09 2.39 1ripA1 GLU 64 HB3 0.45 -0.18 -0.48 -0.04 1.99 1.73 1ripA1 GLU 64 HG2 0.43 -0.14 0.09 -0.04 2.34 2.69 1ripA1 GLU 64 HG3 0.41 0.02 0.22 -0.04 2.34 2.94 1ripA1 THR 65 H 0.09 -0.13 0.04 -0.55 8.28 7.74 1ripA1 THR 65 HA 0.14 0.00 0.26 -0.75 4.39 4.03 1ripA1 THR 65 HB 0.06 -0.00 0.10 -0.04 4.32 4.44 1ripA1 THR 65 HG23 0.04 -0.04 0.04 -0.04 1.22 1.22 1ripA1 ARG 66 H 0.07 -0.00 0.14 -0.55 8.46 8.12 1ripA1 ARG 66 HA 0.06 0.13 0.49 -0.75 4.34 4.27 1ripA1 ARG 66 HB2 0.04 -0.09 0.12 -0.04 1.90 1.93 1ripA1 ARG 66 HB3 0.03 0.10 0.02 -0.04 1.80 1.91 1ripA1 ARG 66 HG2 0.04 0.03 0.08 -0.04 1.67 1.77 1ripA1 ARG 66 HG3 0.06 -0.02 0.07 -0.04 1.67 1.74 1ripA1 ARG 66 HD2 0.03 -0.02 0.04 -0.04 3.22 3.22 1ripA1 ARG 66 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 1ripA1 PRO 67 HA 0.03 0.21 0.48 -0.51 4.44 4.65 1ripA1 PRO 67 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.19 1ripA1 PRO 67 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1ripA1 PRO 67 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1ripA1 PRO 67 HG3 0.02 0.05 0.11 -0.04 2.03 2.18 1ripA1 PRO 67 HD2 0.03 0.05 0.24 -0.04 3.68 3.96 1ripA1 PRO 67 HD3 0.05 0.26 0.27 -0.04 3.65 4.18 1ripA1 LEU 68 H 0.02 0.02 0.19 -0.55 8.37 8.06 1ripA1 LEU 68 HA 0.01 0.25 0.86 -0.75 4.35 4.72 1ripA1 LEU 68 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 1ripA1 LEU 68 HB3 0.02 0.10 -0.06 -0.04 1.64 1.66 1ripA1 LEU 68 HG 0.02 -0.16 -0.03 -0.04 1.64 1.42 1ripA1 LEU 68 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1ripA1 LEU 68 HD23 0.02 0.03 -0.02 -0.04 0.89 0.89 1ripA1 SER 69 H 0.01 -0.05 -0.06 -0.55 8.46 7.82 1ripA1 SER 69 HA 0.01 0.10 0.34 -0.75 4.49 4.18 1ripA1 SER 69 HB2 0.01 -0.00 0.01 -0.04 3.95 3.92 1ripA1 SER 69 HB3 0.01 0.13 0.29 -0.04 3.93 4.32 1ripA1 ALA 70 H 0.01 0.17 -0.03 -0.55 8.40 8.00 1ripA1 ALA 70 HA 0.01 0.20 0.73 -0.75 4.34 4.53 1ripA1 ALA 70 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1ripA1 THR 71 H 0.02 0.12 -0.10 -0.55 8.28 7.77 1ripA1 THR 71 HA 0.02 0.11 0.75 -0.75 4.39 4.51 1ripA1 THR 71 HB 0.03 0.07 0.00 -0.04 4.32 4.38 1ripA1 THR 71 HG23 0.02 0.07 -0.19 -0.04 1.22 1.08 1ripA1 LYS 72 H 0.02 0.08 0.11 -0.55 8.42 8.07 1ripA1 LYS 72 HA 0.03 0.30 0.91 -0.75 4.32 4.81 1ripA1 LYS 72 HB2 0.01 -0.08 -0.06 -0.04 1.87 1.70 1ripA1 LYS 72 HB3 -0.00 0.00 -0.03 -0.04 1.79 1.72 1ripA1 LYS 72 HG2 0.00 0.03 0.11 -0.04 1.46 1.56 1ripA1 LYS 72 HG3 0.02 0.05 0.09 -0.04 1.46 1.57 1ripA1 LYS 72 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1ripA1 LYS 72 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1ripA1 LYS 72 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 1ripA1 LYS 72 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1ripA1 ARG 73 H 0.03 -0.14 0.08 -0.55 8.46 7.87 1ripA1 ARG 73 HA -0.01 0.09 0.41 -0.75 4.34 4.08 1ripA1 ARG 73 HB2 0.08 0.05 -0.03 -0.04 1.90 1.96 1ripA1 ARG 73 HB3 0.06 0.02 0.14 -0.04 1.80 1.98 1ripA1 ARG 73 HG2 0.03 -0.08 0.11 -0.04 1.67 1.69 1ripA1 ARG 73 HG3 0.02 0.06 0.05 -0.04 1.67 1.76 1ripA1 ARG 73 HD2 -0.01 0.10 -0.02 -0.04 3.22 3.24 1ripA1 ARG 73 HD3 0.00 -0.24 0.03 -0.04 3.22 2.97 1ripA1 PHE 74 H 0.35 0.12 0.14 -0.55 8.34 8.40 1ripA1 PHE 74 HA -0.01 0.13 0.98 -0.75 4.62 4.97 1ripA1 PHE 74 HB2 -0.04 -0.14 -0.17 -0.04 3.15 2.75 1ripA1 PHE 74 HB3 0.02 0.15 -0.13 -0.04 3.06 3.06 1ripA1 PHE 74 HD2 -0.02 -0.04 -0.09 -0.04 7.28 7.08 1ripA1 PHE 74 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.24 1ripA1 PHE 74 HZ -0.02 0.00 -0.08 -0.04 7.32 7.19 1ripA1 ARG 75 H -0.17 -0.21 0.13 -0.55 8.46 7.65 1ripA1 ARG 75 HA -0.20 0.27 0.86 -0.75 4.34 4.51 1ripA1 ARG 75 HB2 -0.13 -0.16 0.00 -0.04 1.90 1.58 1ripA1 ARG 75 HB3 -0.23 0.19 -0.06 -0.04 1.80 1.66 1ripA1 ARG 75 HG2 -0.09 0.05 0.02 -0.04 1.67 1.60 1ripA1 ARG 75 HG3 -0.11 0.01 0.10 -0.04 1.67 1.63 1ripA1 ARG 75 HD2 -0.03 -0.10 -0.18 -0.04 3.22 2.87 1ripA1 ARG 75 HD3 -0.03 0.02 -0.05 -0.04 3.22 3.11 1ripA1 LEU 76 H -0.26 0.22 0.09 -0.55 8.37 7.88 1ripA1 LEU 76 HA -0.36 0.14 0.41 -0.75 4.35 3.78 1ripA1 LEU 76 HB2 -0.36 -0.13 0.14 -0.04 1.64 1.25 1ripA1 LEU 76 HB3 -0.92 0.40 0.20 -0.04 1.64 1.28 1ripA1 LEU 76 HG -0.25 0.12 -0.22 -0.04 1.64 1.25 1ripA1 LEU 76 HD13 -0.10 0.06 -0.08 -0.04 0.93 0.76 1ripA1 LEU 76 HD23 -0.74 0.07 -0.41 -0.04 0.89 -0.24 1ripA1 VAL 77 H -0.20 0.06 0.10 -0.55 8.24 7.66 1ripA1 VAL 77 HA -0.08 -0.00 0.30 -0.75 4.13 3.59 1ripA1 VAL 77 HB -0.06 -0.01 0.11 -0.04 2.12 2.12 1ripA1 VAL 77 HG13 -0.08 -0.04 0.17 -0.04 0.97 0.98 1ripA1 VAL 77 HG23 -0.11 -0.05 -0.33 -0.04 0.95 0.41 1ripA1 GLU 78 H -0.14 -0.10 -0.01 -0.55 8.60 7.80 1ripA1 GLU 78 HA -0.05 0.05 0.30 -0.75 4.29 3.84 1ripA1 GLU 78 HB2 -0.03 -0.02 -0.33 -0.04 2.09 1.67 1ripA1 GLU 78 HB3 -0.02 0.09 0.26 -0.04 1.99 2.28 1ripA1 GLU 78 HG2 0.00 0.00 0.22 -0.04 2.34 2.53 1ripA1 GLU 78 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 1ripA1 ILE 79 H -0.01 0.25 0.22 -0.55 8.25 8.15 1ripA1 ILE 79 HA -0.01 0.04 0.27 -0.75 4.18 3.73 1ripA1 ILE 79 HB -0.03 0.01 -0.48 -0.04 1.89 1.34 1ripA1 ILE 79 HG12 -0.03 0.05 -0.01 -0.04 1.49 1.47 1ripA1 ILE 79 HG13 -0.03 -0.06 0.08 -0.04 1.21 1.17 1ripA1 ILE 79 HG23 -0.00 -0.02 0.19 -0.04 0.93 1.06 1ripA1 ILE 79 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.81 1ripA1 VAL 80 H 0.01 0.17 0.17 -0.55 8.24 8.04 1ripA1 VAL 80 HA 0.03 -0.22 -0.73 -0.75 4.13 2.46 1ripA1 VAL 80 HB 0.03 0.10 0.45 -0.04 2.12 2.66 1ripA1 VAL 80 HG13 0.02 -0.09 -0.34 -0.04 0.97 0.51 1ripA1 VAL 80 HG23 0.03 -0.04 -0.17 -0.04 0.95 0.74 1ripA1 GLU 81 H 0.01 0.20 0.03 -0.55 8.60 8.30 1ripA1 GLU 81 HA 0.01 0.01 0.48 -0.75 4.29 4.04 1ripA1 GLU 81 HB2 0.01 0.02 -0.47 -0.04 2.09 1.62 1ripA1 GLU 81 HB3 0.01 0.12 -0.12 -0.04 1.99 1.96 1ripA1 GLU 81 HG2 0.01 -0.05 0.26 -0.04 2.34 2.52 1ripA1 GLU 81 HG3 0.01 0.04 0.11 -0.04 2.34 2.45 1ripA1 LYS 82 H 0.01 0.10 0.14 -0.55 8.42 8.12 1ripA1 LYS 82 HA 0.00 0.07 0.52 -0.75 4.32 4.15 1ripA1 LYS 82 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 1ripA1 LYS 82 HB3 0.00 -0.04 0.09 -0.04 1.79 1.79 1ripA1 LYS 82 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 1ripA1 LYS 82 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 1ripA1 LYS 82 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1ripA1 LYS 82 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1ripA1 LYS 82 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1ripA1 LYS 82 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1ripA1 ALA 83 H -0.00 0.05 0.08 -0.55 8.40 7.99 1ripA1 ALA 83 HA -0.00 -0.10 0.38 -0.75 4.34 3.87 1ripA1 ALA 83 HB3 0.00 -0.00 -0.05 -0.04 1.41 1.32 1ripA1 VAL 84 H -0.00 -0.06 0.01 -0.55 8.24 7.64 1ripA1 VAL 84 HA -0.00 -0.02 0.27 -0.75 4.13 3.63 1ripA1 VAL 84 HB 0.00 -0.05 0.15 -0.04 2.12 2.19 1ripA1 VAL 84 HG13 -0.00 -0.05 0.12 -0.04 0.97 1.00 1ripA1 VAL 84 HG23 0.00 -0.03 -0.60 -0.04 0.95 0.28 1ripA1 ARG 85 H -0.00 0.05 0.07 -0.55 8.46 8.03 1ripA1 ARG 85 HA -0.00 0.04 0.20 -0.75 4.34 3.83 1ripA1 ARG 85 HB2 -0.00 -0.04 -0.29 -0.04 1.90 1.53 1ripA1 ARG 85 HB3 -0.00 0.21 0.43 -0.04 1.80 2.39 1ripA1 ARG 85 HG2 -0.00 0.03 0.05 -0.04 1.67 1.71 1ripA1 ARG 85 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 1ripA1 ARG 85 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1ripA1 ARG 85 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19