============================================================================= 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 1.674 3.173 -0.595 -99.200 -91.000 TYR 25 0.840 -5.086 14.541 6.356 -99.200 -91.000 HIS 28 0.900 -7.833 18.275 4.698 -99.200 -91.000 TYR 31 0.840 -8.564 22.782 1.452 -99.200 -91.000 TYR 37 0.840 -8.466 9.306 5.328 -99.200 -91.000 TYR 41 0.840 -0.697 1.916 -0.234 -99.200 -91.000 HIS 44 0.900 6.257 -12.584 -4.213 -99.200 -91.000 HIS 47 0.900 10.478 -16.781 1.583 -99.200 -91.000 PHE 70 1.000 5.517 3.161 -5.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ripA4 GLN 5 HA 0.04 0.00 0.20 -0.75 4.36 3.85 1ripA4 GLN 5 HB2 0.01 -0.06 0.13 -0.04 2.15 2.18 1ripA4 GLN 5 HB3 0.01 -0.05 0.02 -0.04 2.02 1.95 1ripA4 GLN 5 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 1ripA4 GLN 5 HG3 0.04 0.00 0.04 -0.04 2.39 2.43 1ripA4 GLN 5 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1ripA4 GLN 5 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1ripA4 ARG 6 H -0.00 0.11 0.07 -0.55 8.46 8.09 1ripA4 ARG 6 HA -0.01 -0.07 0.33 -0.75 4.34 3.83 1ripA4 ARG 6 HB2 -0.01 0.35 0.22 -0.04 1.90 2.43 1ripA4 ARG 6 HB3 -0.01 -0.10 0.16 -0.04 1.80 1.81 1ripA4 ARG 6 HG2 -0.01 -0.07 -0.04 -0.04 1.67 1.51 1ripA4 ARG 6 HG3 -0.00 -0.07 -0.24 -0.04 1.67 1.32 1ripA4 ARG 6 HD2 0.00 0.06 -0.25 -0.04 3.22 2.99 1ripA4 ARG 6 HD3 0.00 0.09 -0.12 -0.04 3.22 3.15 1ripA4 LYS 7 H -0.01 -0.10 -0.76 -0.55 8.42 7.00 1ripA4 LYS 7 HA -0.03 0.07 0.18 -0.75 4.32 3.78 1ripA4 LYS 7 HB2 -0.07 0.06 -0.07 -0.04 1.87 1.74 1ripA4 LYS 7 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.60 1ripA4 LYS 7 HG2 -0.03 0.03 -0.05 -0.04 1.46 1.37 1ripA4 LYS 7 HG3 -0.02 -0.01 -0.12 -0.04 1.46 1.27 1ripA4 LYS 7 HD2 -0.02 -0.15 -0.30 -0.04 1.69 1.17 1ripA4 LYS 7 HD3 -0.03 0.16 -0.46 -0.04 1.68 1.31 1ripA4 LYS 7 HE2 -0.01 0.11 -0.05 -0.04 2.99 3.00 1ripA4 LYS 7 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1ripA4 VAL 8 H -0.19 0.20 0.41 -0.55 8.24 8.11 1ripA4 VAL 8 HA -0.42 -0.16 -0.10 -0.75 4.13 2.70 1ripA4 VAL 8 HB -0.16 -0.21 0.30 -0.04 2.12 2.01 1ripA4 VAL 8 HG13 -0.09 -0.07 -0.25 -0.04 0.97 0.52 1ripA4 VAL 8 HG23 -0.03 -0.04 0.03 -0.04 0.95 0.87 1ripA4 TYR 9 H -0.10 0.16 0.32 -0.55 8.29 8.13 1ripA4 TYR 9 HA -0.01 0.06 0.31 -0.75 4.56 4.17 1ripA4 TYR 9 HB2 0.14 0.06 0.25 -0.04 3.06 3.47 1ripA4 TYR 9 HB3 -0.14 0.36 0.55 -0.04 2.98 3.71 1ripA4 TYR 9 HD2 -0.41 0.02 -0.58 -0.04 7.15 6.14 1ripA4 TYR 9 HE2 -0.51 -0.05 -0.29 -0.04 6.85 5.96 1ripA4 VAL 10 H 0.46 0.24 0.04 -0.55 8.24 8.44 1ripA4 VAL 10 HA 0.36 -0.17 0.26 -0.75 4.13 3.82 1ripA4 VAL 10 HB 0.11 0.13 0.01 -0.04 2.12 2.33 1ripA4 VAL 10 HG13 0.09 -0.11 0.35 -0.04 0.97 1.27 1ripA4 VAL 10 HG23 0.10 0.02 -0.30 -0.04 0.95 0.73 1ripA4 GLY 11 H 0.16 0.03 -0.33 -0.55 8.43 7.75 1ripA4 GLY 11 HA2 0.05 0.04 -0.11 -0.51 4.01 3.48 1ripA4 GLY 11 HA3 0.03 0.21 0.94 -0.51 4.01 4.68 1ripA4 ARG 12 H -0.05 0.08 0.20 -0.55 8.46 8.13 1ripA4 ARG 12 HA -0.04 -0.12 0.44 -0.75 4.34 3.87 1ripA4 ARG 12 HB2 -0.14 0.01 -0.15 -0.04 1.90 1.59 1ripA4 ARG 12 HB3 -0.14 -0.11 -0.29 -0.04 1.80 1.22 1ripA4 ARG 12 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.60 1ripA4 ARG 12 HG3 -0.07 -0.04 -0.07 -0.04 1.67 1.46 1ripA4 ARG 12 HD2 -0.05 0.01 -0.10 -0.04 3.22 3.04 1ripA4 ARG 12 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.11 1ripA4 VAL 13 H -0.03 0.06 0.23 -0.55 8.24 7.96 1ripA4 VAL 13 HA -0.01 -0.03 0.63 -0.75 4.13 3.96 1ripA4 VAL 13 HB -0.01 -0.18 -0.12 -0.04 2.12 1.77 1ripA4 VAL 13 HG13 -0.02 -0.01 0.07 -0.04 0.97 0.97 1ripA4 VAL 13 HG23 -0.07 -0.00 -0.54 -0.04 0.95 0.30 1ripA4 VAL 14 H 0.01 0.18 -0.54 -0.55 8.24 7.34 1ripA4 VAL 14 HA 0.06 0.33 0.30 -0.75 4.13 4.07 1ripA4 VAL 14 HB 0.03 -0.27 0.05 -0.04 2.12 1.89 1ripA4 VAL 14 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.70 1ripA4 VAL 14 HG23 0.05 0.07 0.01 -0.04 0.95 1.03 1ripA4 SER 15 H 0.03 -0.02 -0.42 -0.55 8.46 7.50 1ripA4 SER 15 HA 0.05 0.26 0.54 -0.75 4.49 4.58 1ripA4 SER 15 HB2 0.07 -0.02 0.14 -0.04 3.95 4.09 1ripA4 SER 15 HB3 0.04 -0.20 0.07 -0.04 3.93 3.80 1ripA4 ASP 16 H 0.02 -0.19 -0.32 -0.55 8.40 7.36 1ripA4 ASP 16 HA -0.00 -0.02 0.26 -0.75 4.63 4.12 1ripA4 ASP 16 HB2 -0.01 -0.05 0.12 -0.04 2.71 2.73 1ripA4 ASP 16 HB3 -0.00 -0.06 -0.42 -0.04 2.70 2.18 1ripA4 LYS 17 H 0.01 -0.33 -0.51 -0.55 8.42 7.03 1ripA4 LYS 17 HA 0.01 -0.27 0.50 -0.75 4.32 3.80 1ripA4 LYS 17 HB2 0.00 -0.16 0.20 -0.04 1.87 1.87 1ripA4 LYS 17 HB3 0.00 0.13 -0.13 -0.04 1.79 1.75 1ripA4 LYS 17 HG2 -0.00 0.16 0.25 -0.04 1.46 1.82 1ripA4 LYS 17 HG3 0.00 -0.13 -0.22 -0.04 1.46 1.07 1ripA4 LYS 17 HD2 -0.00 -0.08 0.03 -0.04 1.69 1.59 1ripA4 LYS 17 HD3 0.00 -0.04 0.07 -0.04 1.68 1.67 1ripA4 LYS 17 HE2 -0.00 0.17 0.16 -0.04 2.99 3.27 1ripA4 LYS 17 HE3 -0.00 -0.08 0.05 -0.04 2.99 2.92 1ripA4 MET 18 H 0.00 -0.10 0.21 -0.55 8.47 8.04 1ripA4 MET 18 HA -0.00 0.08 0.28 -0.75 4.52 4.13 1ripA4 MET 18 HB2 -0.00 0.48 0.51 -0.04 2.15 3.10 1ripA4 MET 18 HB3 -0.01 -0.12 -0.08 -0.04 2.03 1.78 1ripA4 MET 18 HG2 -0.01 0.03 0.07 -0.04 2.63 2.68 1ripA4 MET 18 HG3 -0.01 -0.04 0.12 -0.04 2.56 2.59 1ripA4 MET 18 HE3 -0.00 0.04 0.05 -0.04 2.10 2.15 1ripA4 ASP 19 H 0.00 0.02 0.21 -0.55 8.40 8.08 1ripA4 ASP 19 HA 0.00 0.01 0.36 -0.75 4.63 4.25 1ripA4 ASP 19 HB2 -0.00 -0.04 -0.05 -0.04 2.71 2.57 1ripA4 ASP 19 HB3 -0.01 0.10 0.17 -0.04 2.70 2.92 1ripA4 LYS 20 H -0.01 -0.27 -0.66 -0.55 8.42 6.93 1ripA4 LYS 20 HA -0.07 0.10 0.73 -0.75 4.32 4.33 1ripA4 LYS 20 HB2 -0.03 0.14 -0.12 -0.04 1.87 1.81 1ripA4 LYS 20 HB3 -0.03 0.03 0.05 -0.04 1.79 1.80 1ripA4 LYS 20 HG2 -0.10 -0.04 -0.13 -0.04 1.46 1.15 1ripA4 LYS 20 HG3 -0.07 -0.04 0.09 -0.04 1.46 1.41 1ripA4 LYS 20 HD2 -0.03 0.05 -0.00 -0.04 1.69 1.67 1ripA4 LYS 20 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1ripA4 LYS 20 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.87 1ripA4 LYS 20 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 1ripA4 THR 21 H -0.02 0.02 -0.01 -0.55 8.28 7.72 1ripA4 THR 21 HA 0.03 -0.21 0.31 -0.75 4.39 3.77 1ripA4 THR 21 HB 0.23 -0.37 0.29 -0.04 4.32 4.42 1ripA4 THR 21 HG23 0.03 -0.03 -0.38 -0.04 1.22 0.80 1ripA4 ILE 22 H 0.09 0.03 0.23 -0.55 8.25 8.05 1ripA4 ILE 22 HA 0.08 -0.13 0.32 -0.75 4.18 3.70 1ripA4 ILE 22 HB -0.01 -0.00 -0.50 -0.04 1.89 1.35 1ripA4 ILE 22 HG12 0.03 0.04 -0.01 -0.04 1.49 1.52 1ripA4 ILE 22 HG13 0.07 -0.23 0.15 -0.04 1.21 1.16 1ripA4 ILE 22 HG23 0.02 -0.02 0.03 -0.04 0.93 0.92 1ripA4 ILE 22 HD13 0.07 -0.05 -0.11 -0.04 0.88 0.75 1ripA4 THR 23 H 0.08 -0.45 0.48 -0.55 8.28 7.85 1ripA4 THR 23 HA 0.06 0.14 0.57 -0.75 4.39 4.40 1ripA4 THR 23 HB 0.02 -0.01 -0.25 -0.04 4.32 4.04 1ripA4 THR 23 HG23 -0.01 0.02 0.13 -0.04 1.22 1.32 1ripA4 VAL 24 H -0.02 0.40 0.20 -0.55 8.24 8.27 1ripA4 VAL 24 HA -0.03 -0.19 0.48 -0.75 4.13 3.64 1ripA4 VAL 24 HB 0.06 -0.01 -0.08 -0.04 2.12 2.06 1ripA4 VAL 24 HG13 0.20 -0.11 -0.74 -0.04 0.97 0.28 1ripA4 VAL 24 HG23 0.08 -0.00 -0.30 -0.04 0.95 0.68 1ripA4 LEU 25 H -0.37 0.26 -0.10 -0.55 8.37 7.62 1ripA4 LEU 25 HA -0.90 -0.26 0.39 -0.75 4.35 2.83 1ripA4 LEU 25 HB2 -0.19 0.06 -0.57 -0.04 1.64 0.90 1ripA4 LEU 25 HB3 -0.23 -0.06 -0.16 -0.04 1.64 1.15 1ripA4 LEU 25 HG -0.20 -0.07 0.25 -0.04 1.64 1.58 1ripA4 LEU 25 HD13 -0.08 -0.03 0.02 -0.04 0.93 0.80 1ripA4 LEU 25 HD23 -0.17 -0.06 -0.24 -0.04 0.89 0.39 1ripA4 VAL 26 H -0.70 -0.11 0.07 -0.55 8.24 6.96 1ripA4 VAL 26 HA -0.15 -0.04 0.44 -0.75 4.13 3.63 1ripA4 VAL 26 HB 0.12 0.09 0.07 -0.04 2.12 2.36 1ripA4 VAL 26 HG13 0.00 -0.08 0.13 -0.04 0.97 0.98 1ripA4 VAL 26 HG23 -0.25 -0.29 -0.79 -0.04 0.95 -0.42 1ripA4 GLU 27 H -0.04 0.01 0.07 -0.55 8.60 8.10 1ripA4 GLU 27 HA 0.13 0.12 -0.12 -0.75 4.29 3.67 1ripA4 GLU 27 HB2 0.32 0.04 0.22 -0.04 2.09 2.63 1ripA4 GLU 27 HB3 0.13 -0.04 0.10 -0.04 1.99 2.14 1ripA4 GLU 27 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1ripA4 GLU 27 HG3 -0.04 0.10 -0.17 -0.04 2.34 2.18 1ripA4 THR 28 H -0.17 0.16 0.17 -0.55 8.28 7.89 1ripA4 THR 28 HA -0.12 -0.03 0.32 -0.75 4.39 3.81 1ripA4 THR 28 HB 0.06 0.23 0.48 -0.04 4.32 5.05 1ripA4 THR 28 HG23 0.16 -0.03 -0.34 -0.04 1.22 0.97 1ripA4 TYR 29 H -0.06 0.08 0.12 -0.55 8.29 7.88 1ripA4 TYR 29 HA -0.05 -0.02 0.37 -0.75 4.56 4.11 1ripA4 TYR 29 HB2 0.11 0.03 -0.18 -0.04 3.06 2.98 1ripA4 TYR 29 HB3 0.18 0.23 0.36 -0.04 2.98 3.71 1ripA4 TYR 29 HD2 0.24 0.21 -0.26 -0.04 7.15 7.30 1ripA4 TYR 29 HE2 0.08 -0.06 -0.05 -0.04 6.85 6.79 1ripA4 LYS 30 H -1.81 0.03 0.08 -0.55 8.42 6.17 1ripA4 LYS 30 HA -0.19 0.19 0.61 -0.75 4.32 4.17 1ripA4 LYS 30 HB2 -0.74 -0.04 0.22 -0.04 1.87 1.26 1ripA4 LYS 30 HB3 -0.18 -0.03 0.21 -0.04 1.79 1.74 1ripA4 LYS 30 HG2 -0.19 0.03 0.03 -0.04 1.46 1.29 1ripA4 LYS 30 HG3 -0.21 0.08 -0.02 -0.04 1.46 1.27 1ripA4 LYS 30 HD2 -0.25 0.04 -0.05 -0.04 1.69 1.39 1ripA4 LYS 30 HD3 -0.65 -0.09 0.07 -0.04 1.68 0.97 1ripA4 LYS 30 HE2 -0.23 0.03 0.02 -0.04 2.99 2.77 1ripA4 LYS 30 HE3 -0.25 -0.02 0.03 -0.04 2.99 2.70 1ripA4 LYS 31 H 0.03 -0.01 0.17 -0.55 8.42 8.05 1ripA4 LYS 31 HA 0.53 0.18 0.43 -0.75 4.32 4.71 1ripA4 LYS 31 HB2 0.17 -0.06 -0.26 -0.04 1.87 1.67 1ripA4 LYS 31 HB3 0.17 0.01 0.16 -0.04 1.79 2.09 1ripA4 LYS 31 HG2 0.27 0.13 0.24 -0.04 1.46 2.06 1ripA4 LYS 31 HG3 0.29 0.04 0.06 -0.04 1.46 1.80 1ripA4 LYS 31 HD2 0.11 -0.02 0.05 -0.04 1.69 1.78 1ripA4 LYS 31 HD3 0.11 -0.05 0.12 -0.04 1.68 1.82 1ripA4 LYS 31 HE2 0.05 -0.05 0.04 -0.04 2.99 2.99 1ripA4 LYS 31 HE3 0.05 0.04 0.11 -0.04 2.99 3.14 1ripA4 HIS 32 H 0.33 -0.09 0.13 -0.55 8.41 8.23 1ripA4 HIS 32 HA 0.23 0.07 0.42 -0.75 4.63 4.61 1ripA4 HIS 32 HB2 0.18 0.43 -0.10 -0.04 3.26 3.73 1ripA4 HIS 32 HB3 0.19 -0.42 0.20 -0.04 3.20 3.13 1ripA4 HIS 32 HD2 0.36 -0.05 -0.37 -0.04 6.97 6.87 1ripA4 HIS 32 HE1 -0.07 0.06 -0.02 -0.04 7.75 7.68 1ripA4 PRO 33 HA 0.07 0.17 0.52 -0.51 4.44 4.69 1ripA4 PRO 33 HB2 0.07 0.08 0.10 -0.04 2.28 2.48 1ripA4 PRO 33 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1ripA4 PRO 33 HG2 0.08 0.08 -0.02 -0.04 2.03 2.14 1ripA4 PRO 33 HG3 0.00 0.06 0.06 -0.04 2.03 2.10 1ripA4 PRO 33 HD2 0.30 0.04 0.14 -0.04 3.68 4.13 1ripA4 PRO 33 HD3 -0.06 0.09 0.23 -0.04 3.65 3.88 1ripA4 LEU 34 H 0.23 -0.00 -0.55 -0.55 8.37 7.50 1ripA4 LEU 34 HA 0.10 0.03 0.29 -0.75 4.35 4.02 1ripA4 LEU 34 HB2 0.07 0.01 -0.05 -0.04 1.64 1.63 1ripA4 LEU 34 HB3 0.08 0.14 0.49 -0.04 1.64 2.31 1ripA4 LEU 34 HG 0.04 -0.05 0.19 -0.04 1.64 1.78 1ripA4 LEU 34 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1ripA4 LEU 34 HD23 0.03 0.01 0.06 -0.04 0.89 0.95 1ripA4 TYR 35 H 0.33 0.01 0.08 -0.55 8.29 8.16 1ripA4 TYR 35 HA 0.07 0.16 0.40 -0.75 4.56 4.43 1ripA4 TYR 35 HB2 0.34 -0.03 0.09 -0.04 3.06 3.41 1ripA4 TYR 35 HB3 -0.00 -0.02 0.02 -0.04 2.98 2.94 1ripA4 TYR 35 HD2 -0.07 -0.00 -0.00 -0.04 7.15 7.03 1ripA4 TYR 35 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 1ripA4 GLY 36 H 0.02 -0.09 -0.64 -0.55 8.43 7.18 1ripA4 GLY 36 HA2 -0.08 0.01 0.21 -0.51 4.01 3.65 1ripA4 GLY 36 HA3 -0.21 0.21 0.74 -0.51 4.01 4.24 1ripA4 LYS 37 H -0.05 0.09 0.05 -0.55 8.42 7.96 1ripA4 LYS 37 HA -0.09 0.10 0.39 -0.75 4.32 3.96 1ripA4 LYS 37 HB2 -0.15 -0.13 0.00 -0.04 1.87 1.55 1ripA4 LYS 37 HB3 -0.15 0.28 0.07 -0.04 1.79 1.95 1ripA4 LYS 37 HG2 -0.23 -0.17 -0.30 -0.04 1.46 0.73 1ripA4 LYS 37 HG3 -0.28 0.02 -0.19 -0.04 1.46 0.97 1ripA4 LYS 37 HD2 -0.32 0.34 -0.67 -0.04 1.69 1.00 1ripA4 LYS 37 HD3 -0.55 0.05 -0.50 -0.04 1.68 0.64 1ripA4 LYS 37 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.89 1ripA4 LYS 37 HE3 -0.09 -0.03 -0.10 -0.04 2.99 2.73 1ripA4 ARG 38 H -0.09 0.22 0.07 -0.55 8.46 8.11 1ripA4 ARG 38 HA 0.00 0.20 0.60 -0.75 4.34 4.39 1ripA4 ARG 38 HB2 -0.09 -0.01 0.09 -0.04 1.90 1.84 1ripA4 ARG 38 HB3 -0.15 0.03 0.07 -0.04 1.80 1.70 1ripA4 ARG 38 HG2 -0.03 0.03 0.06 -0.04 1.67 1.68 1ripA4 ARG 38 HG3 0.00 0.06 0.07 -0.04 1.67 1.76 1ripA4 ARG 38 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 1ripA4 ARG 38 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.13 1ripA4 VAL 39 H -0.15 -0.03 -0.70 -0.55 8.24 6.81 1ripA4 VAL 39 HA -0.23 0.02 0.21 -0.75 4.13 3.37 1ripA4 VAL 39 HB -0.00 -0.06 -0.11 -0.04 2.12 1.91 1ripA4 VAL 39 HG13 0.51 -0.03 -0.44 -0.04 0.97 0.98 1ripA4 VAL 39 HG23 -0.09 -0.03 -0.18 -0.04 0.95 0.61 1ripA4 LYS 40 H -0.43 0.47 -0.10 -0.55 8.42 7.81 1ripA4 LYS 40 HA -0.22 0.00 0.27 -0.75 4.32 3.62 1ripA4 LYS 40 HB2 -0.08 0.13 0.41 -0.04 1.87 2.29 1ripA4 LYS 40 HB3 -0.05 -0.08 -0.09 -0.04 1.79 1.54 1ripA4 LYS 40 HG2 -0.01 -0.12 -0.29 -0.04 1.46 0.99 1ripA4 LYS 40 HG3 -0.03 0.00 -0.02 -0.04 1.46 1.38 1ripA4 LYS 40 HD2 0.05 0.03 -0.37 -0.04 1.69 1.36 1ripA4 LYS 40 HD3 0.05 -0.03 -0.16 -0.04 1.68 1.50 1ripA4 LYS 40 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 1ripA4 LYS 40 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1ripA4 TYR 41 H 0.08 0.16 -0.20 -0.55 8.29 7.78 1ripA4 TYR 41 HA 0.10 0.14 0.32 -0.75 4.56 4.38 1ripA4 TYR 41 HB2 0.05 0.02 0.63 -0.04 3.06 3.72 1ripA4 TYR 41 HB3 0.08 -0.27 0.20 -0.04 2.98 2.95 1ripA4 TYR 41 HD2 0.11 -0.15 0.05 -0.04 7.15 7.12 1ripA4 TYR 41 HE2 0.24 -0.07 -0.06 -0.04 6.85 6.92 1ripA4 SER 42 H 0.18 0.20 -0.30 -0.55 8.46 8.00 1ripA4 SER 42 HA 0.13 -0.06 0.25 -0.75 4.49 4.05 1ripA4 SER 42 HB2 0.20 -0.05 0.04 -0.04 3.95 4.10 1ripA4 SER 42 HB3 0.14 -0.02 -0.11 -0.04 3.93 3.90 1ripA4 LYS 43 H 0.05 0.21 -0.01 -0.55 8.42 8.11 1ripA4 LYS 43 HA -0.41 0.37 0.47 -0.75 4.32 3.98 1ripA4 LYS 43 HB2 -0.19 -0.16 -0.04 -0.04 1.87 1.44 1ripA4 LYS 43 HB3 -0.00 0.07 -0.47 -0.04 1.79 1.35 1ripA4 LYS 43 HG2 -0.04 0.03 0.19 -0.04 1.46 1.60 1ripA4 LYS 43 HG3 -0.11 0.03 -0.04 -0.04 1.46 1.30 1ripA4 LYS 43 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 1ripA4 LYS 43 HD3 0.06 0.04 0.02 -0.04 1.68 1.76 1ripA4 LYS 43 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1ripA4 LYS 43 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1ripA4 LYS 44 H -1.80 0.11 -0.09 -0.55 8.42 6.09 1ripA4 LYS 44 HA -0.23 0.11 0.35 -0.75 4.32 3.79 1ripA4 LYS 44 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 1ripA4 LYS 44 HB3 -0.05 0.24 0.46 -0.04 1.79 2.40 1ripA4 LYS 44 HG2 0.12 -0.26 -0.90 -0.04 1.46 0.38 1ripA4 LYS 44 HG3 0.19 0.03 -0.07 -0.04 1.46 1.57 1ripA4 LYS 44 HD2 0.04 0.04 -0.02 -0.04 1.69 1.71 1ripA4 LYS 44 HD3 0.07 -0.17 -0.13 -0.04 1.68 1.41 1ripA4 LYS 44 HE2 0.08 -0.01 -0.05 -0.04 2.99 2.97 1ripA4 LYS 44 HE3 0.15 0.02 -0.09 -0.04 2.99 3.03 1ripA4 TYR 45 H -0.48 0.09 -0.59 -0.55 8.29 6.76 1ripA4 TYR 45 HA 0.05 0.27 0.78 -0.75 4.56 4.90 1ripA4 TYR 45 HB2 -0.13 -0.00 -0.22 -0.04 3.06 2.67 1ripA4 TYR 45 HB3 0.11 0.05 -0.05 -0.04 2.98 3.05 1ripA4 TYR 45 HD2 -0.38 0.23 -0.78 -0.04 7.15 6.18 1ripA4 TYR 45 HE2 -0.39 -0.06 -0.25 -0.04 6.85 6.11 1ripA4 LYS 46 H 0.33 0.14 0.04 -0.55 8.42 8.38 1ripA4 LYS 46 HA 0.12 0.09 0.91 -0.75 4.32 4.68 1ripA4 LYS 46 HB2 0.20 0.01 0.02 -0.04 1.87 2.06 1ripA4 LYS 46 HB3 0.11 -0.08 0.14 -0.04 1.79 1.92 1ripA4 LYS 46 HG2 0.16 -0.04 -0.45 -0.04 1.46 1.09 1ripA4 LYS 46 HG3 0.13 0.02 -0.08 -0.04 1.46 1.48 1ripA4 LYS 46 HD2 0.07 -0.08 -0.01 -0.04 1.69 1.63 1ripA4 LYS 46 HD3 0.07 0.10 -0.12 -0.04 1.68 1.69 1ripA4 LYS 46 HE2 0.07 -0.02 -0.07 -0.04 2.99 2.92 1ripA4 LYS 46 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 1ripA4 ALA 47 H 0.10 -0.07 0.30 -0.55 8.40 8.18 1ripA4 ALA 47 HA 0.11 -0.05 0.44 -0.75 4.34 4.09 1ripA4 ALA 47 HB3 0.11 0.07 0.17 -0.04 1.41 1.72 1ripA4 HIS 48 H 0.13 0.17 0.16 -0.55 8.41 8.33 1ripA4 HIS 48 HA 0.01 -0.06 0.82 -0.75 4.63 4.65 1ripA4 HIS 48 HB2 0.00 0.06 0.02 -0.04 3.26 3.30 1ripA4 HIS 48 HB3 -0.00 -0.00 0.17 -0.04 3.20 3.32 1ripA4 HIS 48 HD2 -0.02 0.00 -0.03 -0.04 6.97 6.88 1ripA4 HIS 48 HE1 -0.03 -0.04 -0.20 -0.04 7.75 7.44 1ripA4 ASP 49 H 0.23 0.04 0.09 -0.55 8.40 8.21 1ripA4 ASP 49 HA -0.13 0.20 0.79 -0.75 4.63 4.74 1ripA4 ASP 49 HB2 0.01 0.09 0.02 -0.04 2.71 2.79 1ripA4 ASP 49 HB3 0.05 -0.22 0.17 -0.04 2.70 2.65 1ripA4 GLU 50 H -0.43 0.23 0.13 -0.55 8.60 7.99 1ripA4 GLU 50 HA -0.20 0.03 0.60 -0.75 4.29 3.96 1ripA4 GLU 50 HB2 -0.84 0.03 0.09 -0.04 2.09 1.33 1ripA4 GLU 50 HB3 -0.52 -0.02 0.04 -0.04 1.99 1.46 1ripA4 GLU 50 HG2 -0.49 0.02 -0.04 -0.04 2.34 1.78 1ripA4 GLU 50 HG3 -1.25 -0.05 -0.18 -0.04 2.34 0.82 1ripA4 HIS 51 H 0.05 0.06 0.10 -0.55 8.41 8.08 1ripA4 HIS 51 HA 0.01 -0.05 0.43 -0.75 4.63 4.26 1ripA4 HIS 51 HB2 -0.01 0.23 0.44 -0.04 3.26 3.88 1ripA4 HIS 51 HB3 -0.00 -0.03 0.09 -0.04 3.20 3.22 1ripA4 HIS 51 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.91 1ripA4 HIS 51 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 1ripA4 ASN 52 H 0.10 0.17 0.15 -0.55 8.53 8.40 1ripA4 ASN 52 HA 0.04 0.06 0.32 -0.75 4.76 4.44 1ripA4 ASN 52 HB2 0.05 0.12 0.35 -0.04 2.88 3.36 1ripA4 ASN 52 HB3 0.04 0.02 0.16 -0.04 2.79 2.96 1ripA4 ASN 52 HD21 0.04 0.02 -0.04 -0.04 7.03 7.00 1ripA4 ASN 52 HD22 0.05 -0.01 -0.08 -0.04 7.74 7.66 1ripA4 GLU 53 H 0.08 -0.04 -0.34 -0.55 8.60 7.76 1ripA4 GLU 53 HA 0.06 0.01 0.22 -0.75 4.29 3.82 1ripA4 GLU 53 HB2 0.03 0.26 -0.04 -0.04 2.09 2.30 1ripA4 GLU 53 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 1ripA4 GLU 53 HG2 0.04 -0.17 -0.59 -0.04 2.34 1.58 1ripA4 GLU 53 HG3 0.03 0.06 -0.14 -0.04 2.34 2.24 1ripA4 ALA 54 H 0.05 0.13 -1.02 -0.55 8.40 7.01 1ripA4 ALA 54 HA 0.03 0.12 0.27 -0.75 4.34 4.01 1ripA4 ALA 54 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1ripA4 LYS 55 H 0.03 0.05 0.28 -0.55 8.42 8.23 1ripA4 LYS 55 HA 0.02 -0.13 0.48 -0.75 4.32 3.94 1ripA4 LYS 55 HB2 0.02 0.18 0.37 -0.04 1.87 2.40 1ripA4 LYS 55 HB3 0.01 -0.07 0.09 -0.04 1.79 1.79 1ripA4 LYS 55 HG2 0.02 0.09 -0.20 -0.04 1.46 1.32 1ripA4 LYS 55 HG3 0.02 0.24 -0.83 -0.04 1.46 0.85 1ripA4 LYS 55 HD2 0.02 0.03 -0.06 -0.04 1.69 1.63 1ripA4 LYS 55 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1ripA4 LYS 55 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1ripA4 LYS 55 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1ripA4 VAL 56 H 0.02 0.27 -0.73 -0.55 8.24 7.24 1ripA4 VAL 56 HA 0.01 0.03 0.48 -0.75 4.13 3.90 1ripA4 VAL 56 HB 0.00 -0.02 0.10 -0.04 2.12 2.15 1ripA4 VAL 56 HG13 0.00 0.04 -0.19 -0.04 0.97 0.78 1ripA4 VAL 56 HG23 0.01 0.04 -0.23 -0.04 0.95 0.72 1ripA4 GLY 57 H 0.02 -0.05 -0.10 -0.55 8.43 7.75 1ripA4 GLY 57 HA2 0.03 0.02 0.27 -0.51 4.01 3.82 1ripA4 GLY 57 HA3 0.02 -0.00 -0.39 -0.51 4.01 3.13 1ripA4 ASP 58 H 0.00 0.08 0.62 -0.55 8.40 8.56 1ripA4 ASP 58 HA 0.00 -0.04 0.33 -0.75 4.63 4.16 1ripA4 ASP 58 HB2 0.01 0.06 0.06 -0.04 2.71 2.80 1ripA4 ASP 58 HB3 0.01 0.20 0.28 -0.04 2.70 3.15 1ripA4 ILE 59 H 0.01 0.39 0.22 -0.55 8.25 8.32 1ripA4 ILE 59 HA 0.00 -0.03 0.46 -0.75 4.18 3.86 1ripA4 ILE 59 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 1ripA4 ILE 59 HG12 0.01 -0.05 -0.08 -0.04 1.49 1.33 1ripA4 ILE 59 HG13 0.01 0.04 -0.10 -0.04 1.21 1.13 1ripA4 ILE 59 HG23 0.01 -0.06 0.06 -0.04 0.93 0.90 1ripA4 ILE 59 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 1ripA4 VAL 60 H 0.02 0.47 -0.23 -0.55 8.24 7.96 1ripA4 VAL 60 HA 0.03 -0.02 0.06 -0.75 4.13 3.45 1ripA4 VAL 60 HB 0.04 0.20 -0.21 -0.04 2.12 2.11 1ripA4 VAL 60 HG13 0.08 -0.02 -0.02 -0.04 0.97 0.97 1ripA4 VAL 60 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 1ripA4 LYS 61 H 0.09 0.45 0.15 -0.55 8.42 8.55 1ripA4 LYS 61 HA 0.15 -0.13 0.39 -0.75 4.32 3.98 1ripA4 LYS 61 HB2 0.05 -0.08 -0.81 -0.04 1.87 0.99 1ripA4 LYS 61 HB3 0.06 -0.18 -0.00 -0.04 1.79 1.63 1ripA4 LYS 61 HG2 0.07 0.15 0.11 -0.04 1.46 1.75 1ripA4 LYS 61 HG3 0.04 0.01 -0.27 -0.04 1.46 1.21 1ripA4 LYS 61 HD2 0.04 -0.06 0.07 -0.04 1.69 1.70 1ripA4 LYS 61 HD3 0.06 0.06 0.03 -0.04 1.68 1.78 1ripA4 LYS 61 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 1ripA4 LYS 61 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1ripA4 ILE 62 H 0.09 0.30 0.12 -0.55 8.25 8.22 1ripA4 ILE 62 HA 0.08 -0.02 0.27 -0.75 4.18 3.76 1ripA4 ILE 62 HB 0.15 0.15 0.45 -0.04 1.89 2.60 1ripA4 ILE 62 HG12 0.22 -0.07 0.22 -0.04 1.49 1.82 1ripA4 ILE 62 HG13 0.25 0.29 0.12 -0.04 1.21 1.83 1ripA4 ILE 62 HG23 0.33 -0.00 -0.46 -0.04 0.93 0.76 1ripA4 ILE 62 HD13 0.27 -0.02 -0.26 -0.04 0.88 0.82 1ripA4 MET 63 H -0.10 0.08 0.14 -0.55 8.47 8.04 1ripA4 MET 63 HA -0.23 -0.25 0.09 -0.75 4.52 3.37 1ripA4 MET 63 HB2 -0.01 0.16 0.35 -0.04 2.15 2.61 1ripA4 MET 63 HB3 0.06 -0.24 -0.26 -0.04 2.03 1.55 1ripA4 MET 63 HG2 0.03 -0.18 -0.64 -0.04 2.63 1.79 1ripA4 MET 63 HG3 0.16 0.17 -0.49 -0.04 2.56 2.35 1ripA4 MET 63 HE3 0.10 -0.01 -0.02 -0.04 2.10 2.12 1ripA4 GLU 64 H -0.92 0.02 0.26 -0.55 8.60 7.42 1ripA4 GLU 64 HA -1.58 0.12 0.48 -0.75 4.29 2.55 1ripA4 GLU 64 HB2 -2.85 -0.03 -0.75 -0.04 2.09 -1.58 1ripA4 GLU 64 HB3 -1.59 0.17 0.18 -0.04 1.99 0.71 1ripA4 GLU 64 HG2 -1.82 -0.03 0.03 -0.04 2.34 0.49 1ripA4 GLU 64 HG3 -0.56 -0.06 -0.11 -0.04 2.34 1.57 1ripA4 THR 65 H -0.22 0.43 0.13 -0.55 8.28 8.07 1ripA4 THR 65 HA -0.17 -0.12 0.73 -0.75 4.39 4.07 1ripA4 THR 65 HB -0.06 0.07 -0.09 -0.04 4.32 4.20 1ripA4 THR 65 HG23 -0.08 -0.04 -0.53 -0.04 1.22 0.52 1ripA4 ARG 66 H -0.04 0.13 -0.04 -0.55 8.46 7.96 1ripA4 ARG 66 HA -0.01 0.21 0.94 -0.75 4.34 4.73 1ripA4 ARG 66 HB2 -0.01 -0.08 0.10 -0.04 1.90 1.87 1ripA4 ARG 66 HB3 -0.00 0.08 -0.01 -0.04 1.80 1.82 1ripA4 ARG 66 HG2 -0.03 -0.10 -0.30 -0.04 1.67 1.20 1ripA4 ARG 66 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.52 1ripA4 ARG 66 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 1ripA4 ARG 66 HD3 0.00 0.04 0.05 -0.04 3.22 3.27 1ripA4 PRO 67 HA 0.02 0.19 0.34 -0.51 4.44 4.48 1ripA4 PRO 67 HB2 0.02 -0.05 0.13 -0.04 2.28 2.34 1ripA4 PRO 67 HB3 0.03 0.02 0.16 -0.04 2.02 2.19 1ripA4 PRO 67 HG2 0.03 0.00 0.04 -0.04 2.03 2.07 1ripA4 PRO 67 HG3 0.06 0.03 0.07 -0.04 2.03 2.14 1ripA4 PRO 67 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1ripA4 PRO 67 HD3 0.02 0.25 0.03 -0.04 3.65 3.91 1ripA4 LEU 68 H 0.01 0.01 0.13 -0.55 8.37 7.98 1ripA4 LEU 68 HA 0.01 -0.03 0.39 -0.75 4.35 3.96 1ripA4 LEU 68 HB2 0.01 -0.07 -0.47 -0.04 1.64 1.07 1ripA4 LEU 68 HB3 0.01 0.09 0.01 -0.04 1.64 1.71 1ripA4 LEU 68 HG 0.01 -0.02 0.14 -0.04 1.64 1.73 1ripA4 LEU 68 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1ripA4 LEU 68 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1ripA4 SER 69 H 0.00 0.00 0.15 -0.55 8.46 8.07 1ripA4 SER 69 HA 0.00 -0.03 0.33 -0.75 4.49 4.05 1ripA4 SER 69 HB2 0.00 0.12 -0.49 -0.04 3.95 3.54 1ripA4 SER 69 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 1ripA4 ALA 70 H 0.00 0.11 0.06 -0.55 8.40 8.03 1ripA4 ALA 70 HA 0.00 0.21 0.91 -0.75 4.34 4.71 1ripA4 ALA 70 HB3 0.00 -0.02 0.11 -0.04 1.41 1.46 1ripA4 THR 71 H 0.00 0.40 -0.05 -0.55 8.28 8.09 1ripA4 THR 71 HA -0.00 0.06 0.64 -0.75 4.39 4.34 1ripA4 THR 71 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 1ripA4 THR 71 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 1ripA4 LYS 72 H 0.00 0.07 0.05 -0.55 8.42 7.98 1ripA4 LYS 72 HA 0.01 0.09 0.34 -0.75 4.32 4.00 1ripA4 LYS 72 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1ripA4 LYS 72 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 1ripA4 LYS 72 HG2 0.01 0.02 0.16 -0.04 1.46 1.61 1ripA4 LYS 72 HG3 0.00 0.05 0.08 -0.04 1.46 1.56 1ripA4 LYS 72 HD2 0.01 0.06 0.11 -0.04 1.69 1.83 1ripA4 LYS 72 HD3 0.04 0.01 0.24 -0.04 1.68 1.93 1ripA4 LYS 72 HE2 0.02 0.08 0.10 -0.04 2.99 3.15 1ripA4 LYS 72 HE3 0.00 -0.05 0.09 -0.04 2.99 2.99 1ripA4 ARG 73 H 0.04 -0.01 0.17 -0.55 8.46 8.11 1ripA4 ARG 73 HA 0.07 0.25 0.66 -0.75 4.34 4.57 1ripA4 ARG 73 HB2 0.02 0.05 -0.19 -0.04 1.90 1.74 1ripA4 ARG 73 HB3 0.04 -0.03 -0.00 -0.04 1.80 1.76 1ripA4 ARG 73 HG2 0.19 -0.04 0.01 -0.04 1.67 1.80 1ripA4 ARG 73 HG3 0.06 0.05 0.06 -0.04 1.67 1.79 1ripA4 ARG 73 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.07 1ripA4 ARG 73 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1ripA4 PHE 74 H 0.14 0.08 0.24 -0.55 8.34 8.25 1ripA4 PHE 74 HA -0.16 -0.06 0.98 -0.75 4.62 4.62 1ripA4 PHE 74 HB2 -0.06 0.02 0.08 -0.04 3.15 3.14 1ripA4 PHE 74 HB3 -0.09 0.19 0.01 -0.04 3.06 3.12 1ripA4 PHE 74 HD2 -0.08 0.18 -0.19 -0.04 7.28 7.15 1ripA4 PHE 74 HE2 0.00 0.03 -0.02 -0.04 7.38 7.36 1ripA4 PHE 74 HZ 0.04 0.02 -0.03 -0.04 7.32 7.32 1ripA4 ARG 75 H -0.27 -0.07 -0.14 -0.55 8.46 7.43 1ripA4 ARG 75 HA -0.03 0.22 0.75 -0.75 4.34 4.52 1ripA4 ARG 75 HB2 -0.11 0.10 -0.08 -0.04 1.90 1.76 1ripA4 ARG 75 HB3 -0.16 -0.04 0.21 -0.04 1.80 1.77 1ripA4 ARG 75 HG2 -0.05 0.13 0.09 -0.04 1.67 1.79 1ripA4 ARG 75 HG3 -0.04 0.00 0.04 -0.04 1.67 1.63 1ripA4 ARG 75 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1ripA4 ARG 75 HD3 -0.03 0.06 -0.00 -0.04 3.22 3.21 1ripA4 LEU 76 H -0.08 0.32 0.28 -0.55 8.37 8.34 1ripA4 LEU 76 HA -0.01 -0.11 0.18 -0.75 4.35 3.66 1ripA4 LEU 76 HB2 0.01 0.32 -0.34 -0.04 1.64 1.59 1ripA4 LEU 76 HB3 0.01 0.03 0.02 -0.04 1.64 1.65 1ripA4 LEU 76 HG 0.04 0.13 0.05 -0.04 1.64 1.83 1ripA4 LEU 76 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1ripA4 LEU 76 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 1ripA4 VAL 77 H 0.02 0.22 -0.03 -0.55 8.24 7.90 1ripA4 VAL 77 HA 0.01 0.05 0.36 -0.75 4.13 3.80 1ripA4 VAL 77 HB 0.03 -0.16 0.28 -0.04 2.12 2.23 1ripA4 VAL 77 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1ripA4 VAL 77 HG23 0.00 -0.05 0.03 -0.04 0.95 0.89 1ripA4 GLU 78 H 0.05 -0.09 -0.46 -0.55 8.60 7.54 1ripA4 GLU 78 HA 0.06 0.25 0.07 -0.75 4.29 3.92 1ripA4 GLU 78 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 1ripA4 GLU 78 HB3 0.04 -0.17 -0.37 -0.04 1.99 1.45 1ripA4 GLU 78 HG2 0.02 -0.07 -0.09 -0.04 2.34 2.15 1ripA4 GLU 78 HG3 0.02 0.29 -0.10 -0.04 2.34 2.51 1ripA4 ILE 79 H 0.04 0.21 0.10 -0.55 8.25 8.05 1ripA4 ILE 79 HA 0.02 0.03 0.24 -0.75 4.18 3.71 1ripA4 ILE 79 HB 0.02 0.42 0.47 -0.04 1.89 2.76 1ripA4 ILE 79 HG12 0.02 0.04 0.00 -0.04 1.49 1.50 1ripA4 ILE 79 HG13 0.02 -0.10 0.02 -0.04 1.21 1.10 1ripA4 ILE 79 HG23 0.03 -0.07 -0.37 -0.04 0.93 0.48 1ripA4 ILE 79 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 1ripA4 VAL 80 H 0.02 0.21 0.08 -0.55 8.24 8.00 1ripA4 VAL 80 HA 0.02 -0.12 -0.88 -0.75 4.13 2.40 1ripA4 VAL 80 HB 0.01 0.12 -0.14 -0.04 2.12 2.08 1ripA4 VAL 80 HG13 0.02 -0.09 -0.03 -0.04 0.97 0.84 1ripA4 VAL 80 HG23 0.01 -0.10 -0.40 -0.04 0.95 0.42 1ripA4 GLU 81 H 0.01 0.10 -0.17 -0.55 8.60 8.00 1ripA4 GLU 81 HA 0.01 0.02 0.42 -0.75 4.29 3.99 1ripA4 GLU 81 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1ripA4 GLU 81 HB3 0.01 0.17 0.23 -0.04 1.99 2.36 1ripA4 GLU 81 HG2 0.01 0.10 -0.18 -0.04 2.34 2.24 1ripA4 GLU 81 HG3 0.01 -0.10 -0.23 -0.04 2.34 1.98 1ripA4 LYS 82 H 0.01 0.21 -0.09 -0.55 8.42 8.00 1ripA4 LYS 82 HA 0.01 0.17 0.59 -0.75 4.32 4.33 1ripA4 LYS 82 HB2 0.01 0.03 -0.27 -0.04 1.87 1.61 1ripA4 LYS 82 HB3 0.01 -0.04 0.10 -0.04 1.79 1.83 1ripA4 LYS 82 HG2 0.01 -0.05 0.07 -0.04 1.46 1.44 1ripA4 LYS 82 HG3 0.01 0.04 0.08 -0.04 1.46 1.54 1ripA4 LYS 82 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1ripA4 LYS 82 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 1ripA4 LYS 82 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1ripA4 LYS 82 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1ripA4 ALA 83 H 0.01 0.15 -0.01 -0.55 8.40 8.00 1ripA4 ALA 83 HA 0.00 0.04 0.39 -0.75 4.34 4.02 1ripA4 ALA 83 HB3 0.00 0.06 -0.08 -0.04 1.41 1.35 1ripA4 VAL 84 H 0.01 0.24 0.29 -0.55 8.24 8.22 1ripA4 VAL 84 HA 0.01 -0.06 0.32 -0.75 4.13 3.64 1ripA4 VAL 84 HB 0.00 0.01 -0.22 -0.04 2.12 1.87 1ripA4 VAL 84 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1ripA4 VAL 84 HG23 0.00 -0.05 0.08 -0.04 0.95 0.94 1ripA4 ARG 85 H 0.01 0.14 0.07 -0.55 8.46 8.12 1ripA4 ARG 85 HA 0.00 0.07 0.18 -0.75 4.34 3.83 1ripA4 ARG 85 HB2 0.00 0.01 -0.35 -0.04 1.90 1.52 1ripA4 ARG 85 HB3 0.00 -0.04 0.08 -0.04 1.80 1.81 1ripA4 ARG 85 HG2 0.00 -0.02 0.13 -0.04 1.67 1.74 1ripA4 ARG 85 HG3 0.00 -0.02 0.15 -0.04 1.67 1.76 1ripA4 ARG 85 HD2 0.00 -0.03 0.05 -0.04 3.22 3.21 1ripA4 ARG 85 HD3 0.00 -0.03 0.07 -0.04 3.22 3.22