============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 15 0.900 30.653 60.957 21.815 -99.200 -91.000 TYR 22 0.840 19.286 58.377 19.409 -99.200 -91.000 TYR 25 0.840 13.204 52.884 19.072 -99.200 -91.000 PHE 59 1.000 6.607 66.833 19.087 -99.200 -91.000 TYR 69 0.840 17.499 53.738 21.127 -99.200 -91.000 HIS 74 0.900 19.702 70.765 23.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2raqA1 ALA 3 HA -0.00 -0.12 0.24 -0.75 4.34 3.70 2raqA1 ALA 3 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2raqA1 LYS 4 H -0.00 0.09 0.19 -0.55 8.42 8.14 2raqA1 LYS 4 HA -0.00 0.15 0.64 -0.75 4.32 4.36 2raqA1 LYS 4 HB2 -0.00 -0.10 0.06 -0.04 1.87 1.78 2raqA1 LYS 4 HB3 -0.00 0.15 -0.16 -0.04 1.79 1.74 2raqA1 LYS 4 HG2 -0.00 0.06 -0.15 -0.04 1.46 1.33 2raqA1 LYS 4 HG3 -0.00 -0.08 -0.03 -0.04 1.46 1.31 2raqA1 LYS 4 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 2raqA1 LYS 4 HD3 -0.00 -0.03 -0.17 -0.04 1.68 1.44 2raqA1 LYS 4 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2raqA1 LYS 4 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.93 2raqA1 GLY 5 H -0.01 0.09 0.18 -0.55 8.43 8.15 2raqA1 GLY 5 HA2 -0.01 0.02 0.39 -0.51 4.01 3.89 2raqA1 GLY 5 HA3 -0.00 0.06 0.65 -0.51 4.01 4.22 2raqA1 LEU 6 H -0.00 0.15 0.23 -0.55 8.37 8.19 2raqA1 LEU 6 HA -0.02 0.24 0.56 -0.75 4.35 4.38 2raqA1 LEU 6 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.55 2raqA1 LEU 6 HB3 -0.02 0.09 0.00 -0.04 1.64 1.67 2raqA1 LEU 6 HG -0.01 -0.02 0.10 -0.04 1.64 1.66 2raqA1 LEU 6 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.77 2raqA1 LEU 6 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 2raqA1 ILE 7 H -0.01 0.46 0.40 -0.55 8.25 8.55 2raqA1 ILE 7 HA -0.00 0.45 0.91 -0.75 4.18 4.78 2raqA1 ILE 7 HB -0.00 -0.03 0.09 -0.04 1.89 1.90 2raqA1 ILE 7 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.48 2raqA1 ILE 7 HG13 -0.01 -0.03 -0.14 -0.04 1.21 0.99 2raqA1 ILE 7 HG23 -0.00 0.03 -0.10 -0.04 0.93 0.81 2raqA1 ILE 7 HD13 -0.01 0.06 -0.33 -0.04 0.88 0.56 2raqA1 ARG 8 H -0.01 0.27 0.29 -0.55 8.46 8.46 2raqA1 ARG 8 HA 0.00 0.34 0.96 -0.75 4.34 4.89 2raqA1 ARG 8 HB2 -0.00 0.06 -0.08 -0.04 1.90 1.84 2raqA1 ARG 8 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.70 2raqA1 ARG 8 HG2 -0.00 -0.05 -0.25 -0.04 1.67 1.33 2raqA1 ARG 8 HG3 0.00 0.05 -0.21 -0.04 1.67 1.47 2raqA1 ARG 8 HD2 0.00 -0.04 -0.16 -0.04 3.22 2.98 2raqA1 ARG 8 HD3 0.00 0.03 -0.15 -0.04 3.22 3.07 2raqA1 ILE 9 H 0.01 0.88 0.37 -0.55 8.25 8.97 2raqA1 ILE 9 HA 0.00 0.17 0.93 -0.75 4.18 4.53 2raqA1 ILE 9 HB 0.07 -0.01 0.04 -0.04 1.89 1.95 2raqA1 ILE 9 HG12 0.00 0.04 -0.19 -0.04 1.49 1.30 2raqA1 ILE 9 HG13 0.03 -0.03 -0.48 -0.04 1.21 0.70 2raqA1 ILE 9 HG23 0.11 -0.01 -0.07 -0.04 0.93 0.92 2raqA1 ILE 9 HD13 0.16 -0.01 -0.21 -0.04 0.88 0.78 2raqA1 VAL 10 H 0.02 0.69 0.32 -0.55 8.24 8.72 2raqA1 VAL 10 HA 0.02 0.39 1.23 -0.75 4.13 5.01 2raqA1 VAL 10 HB 0.01 -0.13 0.18 -0.04 2.12 2.14 2raqA1 VAL 10 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 2raqA1 VAL 10 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 2raqA1 LEU 11 H 0.04 0.66 0.37 -0.55 8.37 8.89 2raqA1 LEU 11 HA 0.05 0.05 1.30 -0.75 4.35 4.99 2raqA1 LEU 11 HB2 0.07 0.06 -0.03 -0.04 1.64 1.70 2raqA1 LEU 11 HB3 0.11 -0.06 0.04 -0.04 1.64 1.69 2raqA1 LEU 11 HG 0.08 -0.03 -0.08 -0.04 1.64 1.57 2raqA1 LEU 11 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2raqA1 LEU 11 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.88 2raqA1 ASP 12 H 0.05 0.52 0.37 -0.55 8.40 8.80 2raqA1 ASP 12 HA 0.03 0.25 1.22 -0.75 4.63 5.37 2raqA1 ASP 12 HB2 0.02 0.11 0.11 -0.04 2.71 2.92 2raqA1 ASP 12 HB3 0.03 -0.05 0.08 -0.04 2.70 2.72 2raqA1 ILE 13 H 0.02 0.62 0.38 -0.55 8.25 8.71 2raqA1 ILE 13 HA 0.07 -0.04 1.22 -0.75 4.18 4.67 2raqA1 ILE 13 HB -0.03 0.13 -0.03 -0.04 1.89 1.93 2raqA1 ILE 13 HG12 -0.06 0.02 0.06 -0.04 1.49 1.48 2raqA1 ILE 13 HG13 -0.10 0.07 -0.19 -0.04 1.21 0.94 2raqA1 ILE 13 HG23 0.01 -0.03 -0.34 -0.04 0.93 0.54 2raqA1 ILE 13 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 2raqA1 LEU 14 H -0.02 0.55 0.40 -0.55 8.37 8.75 2raqA1 LEU 14 HA 0.04 0.21 0.93 -0.75 4.35 4.78 2raqA1 LEU 14 HB2 0.47 -0.04 0.05 -0.04 1.64 2.09 2raqA1 LEU 14 HB3 0.02 0.03 0.09 -0.04 1.64 1.74 2raqA1 LEU 14 HG 0.04 0.02 -0.12 -0.04 1.64 1.54 2raqA1 LEU 14 HD13 0.04 0.00 -0.05 -0.04 0.93 0.89 2raqA1 LEU 14 HD23 0.17 -0.00 -0.07 -0.04 0.89 0.94 2raqA1 LYS 15 H -0.04 0.10 0.19 -0.55 8.42 8.12 2raqA1 LYS 15 HA -0.00 0.13 0.72 -0.75 4.32 4.42 2raqA1 LYS 15 HB2 -0.07 -0.02 -0.09 -0.04 1.87 1.64 2raqA1 LYS 15 HB3 -0.15 -0.10 -0.48 -0.04 1.79 1.01 2raqA1 LYS 15 HG2 -0.10 0.09 -0.27 -0.04 1.46 1.13 2raqA1 LYS 15 HG3 0.01 0.13 -0.19 -0.04 1.46 1.37 2raqA1 LYS 15 HD2 -0.90 -0.10 -0.14 -0.04 1.69 0.50 2raqA1 LYS 15 HD3 -0.30 -0.09 -0.14 -0.04 1.68 1.10 2raqA1 LYS 15 HE2 0.02 0.24 -0.17 -0.04 2.99 3.04 2raqA1 LYS 15 HE3 -0.32 -0.22 -0.14 -0.04 2.99 2.26 2raqA1 PRO 16 HA -0.03 0.02 0.59 -0.51 4.44 4.52 2raqA1 PRO 16 HB2 0.06 0.38 0.08 -0.04 2.28 2.76 2raqA1 PRO 16 HB3 0.04 -0.09 0.17 -0.04 2.02 2.09 2raqA1 PRO 16 HG2 0.10 0.15 0.10 -0.04 2.03 2.33 2raqA1 PRO 16 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 2raqA1 PRO 16 HD2 0.04 0.14 0.11 -0.04 3.68 3.94 2raqA1 PRO 16 HD3 0.02 0.05 0.06 -0.04 3.65 3.74 2raqA1 HIS 17 H 0.14 0.09 0.17 -0.55 8.41 8.27 2raqA1 HIS 17 HA 0.02 0.10 0.28 -0.75 4.63 4.28 2raqA1 HIS 17 HB2 0.02 -0.08 0.11 -0.04 3.26 3.27 2raqA1 HIS 17 HB3 0.02 -0.08 -0.01 -0.04 3.20 3.09 2raqA1 HIS 17 HD2 0.01 0.05 0.13 -0.04 6.97 7.12 2raqA1 HIS 17 HE1 0.01 0.06 0.04 -0.04 7.75 7.81 2raqA1 GLU 18 H 0.12 0.02 -0.05 -0.55 8.60 8.14 2raqA1 GLU 18 HA 0.10 -0.11 0.54 -0.75 4.29 4.07 2raqA1 GLU 18 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 2raqA1 GLU 18 HB3 0.02 0.07 -0.03 -0.04 1.99 2.02 2raqA1 GLU 18 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 2raqA1 GLU 18 HG3 0.04 -0.10 0.10 -0.04 2.34 2.34 2raqA1 PRO 19 HA 0.07 -0.08 0.41 -0.51 4.44 4.34 2raqA1 PRO 19 HB2 0.25 0.02 0.03 -0.04 2.28 2.54 2raqA1 PRO 19 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 2raqA1 PRO 19 HG2 -0.34 0.03 0.10 -0.04 2.03 1.78 2raqA1 PRO 19 HG3 -0.19 -0.02 0.04 -0.04 2.03 1.81 2raqA1 PRO 19 HD2 0.47 0.06 0.24 -0.04 3.68 4.41 2raqA1 PRO 19 HD3 0.07 0.27 0.36 -0.04 3.65 4.31 2raqA1 ILE 20 H 0.10 -0.02 0.19 -0.55 8.25 7.97 2raqA1 ILE 20 HA 0.11 0.37 0.57 -0.75 4.18 4.47 2raqA1 ILE 20 HB 0.07 0.02 0.17 -0.04 1.89 2.11 2raqA1 ILE 20 HG12 0.07 -0.21 0.16 -0.04 1.49 1.47 2raqA1 ILE 20 HG13 0.07 0.15 0.16 -0.04 1.21 1.55 2raqA1 ILE 20 HG23 0.07 -0.04 -0.01 -0.04 0.93 0.91 2raqA1 ILE 20 HD13 0.04 0.00 0.04 -0.04 0.88 0.93 2raqA1 ILE 21 H 0.07 0.13 0.17 -0.55 8.25 8.08 2raqA1 ILE 21 HA 0.14 0.15 0.03 -0.75 4.18 3.75 2raqA1 ILE 21 HB -0.02 0.03 0.00 -0.04 1.89 1.87 2raqA1 ILE 21 HG12 0.03 -0.03 0.00 -0.04 1.49 1.46 2raqA1 ILE 21 HG13 0.04 -0.05 -0.40 -0.04 1.21 0.76 2raqA1 ILE 21 HG23 0.01 0.04 0.05 -0.04 0.93 0.98 2raqA1 ILE 21 HD13 0.00 0.01 -0.08 -0.04 0.88 0.78 2raqA1 PRO 22 HA 0.06 0.08 0.47 -0.51 4.44 4.54 2raqA1 PRO 22 HB2 0.05 0.05 -0.03 -0.04 2.28 2.31 2raqA1 PRO 22 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 2raqA1 PRO 22 HG2 0.06 0.03 -0.08 -0.04 2.03 2.01 2raqA1 PRO 22 HG3 0.05 0.07 0.02 -0.04 2.03 2.12 2raqA1 PRO 22 HD2 0.08 -0.08 -0.27 -0.04 3.68 3.37 2raqA1 PRO 22 HD3 0.05 0.14 0.11 -0.04 3.65 3.91 2raqA1 GLU 23 H 0.14 0.36 -0.48 -0.55 8.60 8.07 2raqA1 GLU 23 HA 0.10 0.03 0.53 -0.75 4.29 4.19 2raqA1 GLU 23 HB2 0.26 0.18 0.08 -0.04 2.09 2.57 2raqA1 GLU 23 HB3 0.24 -0.01 -0.01 -0.04 1.99 2.17 2raqA1 GLU 23 HG2 0.12 0.01 0.02 -0.04 2.34 2.45 2raqA1 GLU 23 HG3 0.11 -0.02 0.03 -0.04 2.34 2.42 2raqA1 TYR 24 H 0.36 0.34 -0.08 -0.55 8.29 8.36 2raqA1 TYR 24 HA -0.13 0.00 0.17 -0.75 4.56 3.85 2raqA1 TYR 24 HB2 0.04 0.09 0.08 -0.04 3.06 3.23 2raqA1 TYR 24 HB3 -0.00 -0.03 -0.13 -0.04 2.98 2.78 2raqA1 TYR 24 HD2 0.07 0.02 -0.08 -0.04 7.15 7.11 2raqA1 TYR 24 HE2 0.11 0.06 -0.03 -0.04 6.85 6.95 2raqA1 ALA 25 H 0.13 0.40 -0.49 -0.55 8.40 7.89 2raqA1 ALA 25 HA 0.04 0.00 0.41 -0.75 4.34 4.04 2raqA1 ALA 25 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 2raqA1 LYS 26 H 0.05 0.51 0.07 -0.55 8.42 8.50 2raqA1 LYS 26 HA 0.02 -0.02 0.45 -0.75 4.32 4.02 2raqA1 LYS 26 HB2 0.06 0.22 0.32 -0.04 1.87 2.43 2raqA1 LYS 26 HB3 0.07 -0.02 0.08 -0.04 1.79 1.88 2raqA1 LYS 26 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 2raqA1 LYS 26 HG3 0.03 -0.03 0.08 -0.04 1.46 1.50 2raqA1 LYS 26 HD2 0.03 0.01 0.09 -0.04 1.69 1.79 2raqA1 LYS 26 HD3 0.04 -0.01 0.04 -0.04 1.68 1.70 2raqA1 LYS 26 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 2raqA1 LYS 26 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2raqA1 TYR 27 H 0.05 0.52 -0.40 -0.55 8.29 7.91 2raqA1 TYR 27 HA -0.09 0.01 0.08 -0.75 4.56 3.81 2raqA1 TYR 27 HB2 -0.23 -0.04 -0.04 -0.04 3.06 2.71 2raqA1 TYR 27 HB3 -0.49 0.10 -0.09 -0.04 2.98 2.46 2raqA1 TYR 27 HD2 -0.46 0.02 -0.06 -0.04 7.15 6.60 2raqA1 TYR 27 HE2 -0.11 0.02 -0.04 -0.04 6.85 6.68 2raqA1 LEU 28 H -0.09 0.49 -0.29 -0.55 8.37 7.94 2raqA1 LEU 28 HA -0.36 0.06 0.89 -0.75 4.35 4.18 2raqA1 LEU 28 HB2 -0.06 0.05 -0.03 -0.04 1.64 1.55 2raqA1 LEU 28 HB3 -0.12 -0.09 0.04 -0.04 1.64 1.43 2raqA1 LEU 28 HG -0.08 0.34 0.00 -0.04 1.64 1.85 2raqA1 LEU 28 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.77 2raqA1 LEU 28 HD23 -0.16 -0.02 -0.13 -0.04 0.89 0.53 2raqA1 SER 29 H -0.06 0.46 -0.05 -0.55 8.46 8.25 2raqA1 SER 29 HA -0.04 0.07 0.53 -0.75 4.49 4.30 2raqA1 SER 29 HB2 -0.02 0.08 0.08 -0.04 3.95 4.06 2raqA1 SER 29 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 2raqA1 GLU 30 H -0.11 0.17 -0.37 -0.55 8.60 7.75 2raqA1 GLU 30 HA -0.04 0.01 0.30 -0.75 4.29 3.81 2raqA1 GLU 30 HB2 -0.23 0.30 0.07 -0.04 2.09 2.20 2raqA1 GLU 30 HB3 -0.05 -0.08 -0.05 -0.04 1.99 1.77 2raqA1 GLU 30 HG2 0.08 -0.02 -0.05 -0.04 2.34 2.31 2raqA1 GLU 30 HG3 0.08 -0.07 -0.02 -0.04 2.34 2.29 2raqA1 LEU 31 H -0.24 0.07 -0.38 -0.55 8.37 7.27 2raqA1 LEU 31 HA -0.13 -0.06 0.29 -0.75 4.35 3.69 2raqA1 LEU 31 HB2 -0.17 0.30 0.06 -0.04 1.64 1.79 2raqA1 LEU 31 HB3 -0.10 -0.05 -0.07 -0.04 1.64 1.38 2raqA1 LEU 31 HG -0.17 -0.06 -0.05 -0.04 1.64 1.32 2raqA1 LEU 31 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.71 2raqA1 LEU 31 HD23 -0.52 -0.01 0.05 -0.04 0.89 0.37 2raqA1 ARG 32 H -0.06 0.00 0.12 -0.55 8.46 7.97 2raqA1 ARG 32 HA -0.03 0.09 0.50 -0.75 4.34 4.14 2raqA1 ARG 32 HB2 -0.02 0.03 0.11 -0.04 1.90 1.98 2raqA1 ARG 32 HB3 -0.03 -0.10 0.21 -0.04 1.80 1.84 2raqA1 ARG 32 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.61 2raqA1 ARG 32 HG3 -0.01 0.08 -0.15 -0.04 1.67 1.54 2raqA1 ARG 32 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 2raqA1 ARG 32 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 2raqA1 GLY 33 H -0.02 0.20 0.26 -0.55 8.43 8.31 2raqA1 GLY 33 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 2raqA1 GLY 33 HA3 -0.01 0.25 0.46 -0.51 4.01 4.20 2raqA1 VAL 34 H -0.03 0.37 -0.12 -0.55 8.24 7.92 2raqA1 VAL 34 HA -0.02 0.04 0.56 -0.75 4.13 3.96 2raqA1 VAL 34 HB -0.05 0.26 0.04 -0.04 2.12 2.33 2raqA1 VAL 34 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 2raqA1 VAL 34 HG23 -0.04 -0.03 -0.36 -0.04 0.95 0.48 2raqA1 GLU 35 H -0.01 0.13 0.53 -0.55 8.60 8.70 2raqA1 GLU 35 HA -0.01 -0.00 0.46 -0.75 4.29 3.98 2raqA1 GLU 35 HB2 -0.00 0.07 -0.03 -0.04 2.09 2.09 2raqA1 GLU 35 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.89 2raqA1 GLU 35 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 2raqA1 GLU 35 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 2raqA1 GLY 36 H -0.01 0.54 0.16 -0.55 8.43 8.58 2raqA1 GLY 36 HA2 -0.01 0.10 0.43 -0.51 4.01 4.02 2raqA1 GLY 36 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 2raqA1 VAL 37 H -0.00 0.24 0.17 -0.55 8.24 8.10 2raqA1 VAL 37 HA -0.00 0.23 0.96 -0.75 4.13 4.57 2raqA1 VAL 37 HB -0.01 0.04 -0.20 -0.04 2.12 1.91 2raqA1 VAL 37 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 2raqA1 VAL 37 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.70 2raqA1 ASN 38 H 0.01 0.85 0.35 -0.55 8.53 9.19 2raqA1 ASN 38 HA 0.01 0.15 0.90 -0.75 4.76 5.06 2raqA1 ASN 38 HB2 0.00 0.03 -0.01 -0.04 2.88 2.86 2raqA1 ASN 38 HB3 0.00 -0.03 0.17 -0.04 2.79 2.88 2raqA1 ASN 38 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.93 2raqA1 ASN 38 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 2raqA1 ILE 39 H 0.01 0.21 0.05 -0.55 8.25 7.96 2raqA1 ILE 39 HA -0.00 0.46 1.17 -0.75 4.18 5.06 2raqA1 ILE 39 HB 0.01 -0.06 0.11 -0.04 1.89 1.91 2raqA1 ILE 39 HG12 0.01 0.04 -0.37 -0.04 1.49 1.13 2raqA1 ILE 39 HG13 0.03 -0.04 -0.23 -0.04 1.21 0.92 2raqA1 ILE 39 HG23 -0.03 0.00 -0.20 -0.04 0.93 0.66 2raqA1 ILE 39 HD13 0.05 0.04 -0.23 -0.04 0.88 0.69 2raqA1 THR 40 H -0.00 0.31 0.18 -0.55 8.28 8.22 2raqA1 THR 40 HA -0.00 0.18 1.06 -0.75 4.39 4.87 2raqA1 THR 40 HB -0.00 0.02 0.12 -0.04 4.32 4.42 2raqA1 THR 40 HG23 0.00 0.00 -0.05 -0.04 1.22 1.14 2raqA1 LEU 41 H -0.00 0.13 0.10 -0.55 8.37 8.05 2raqA1 LEU 41 HA -0.02 0.20 0.42 -0.75 4.35 4.19 2raqA1 LEU 41 HB2 -0.00 -0.05 0.08 -0.04 1.64 1.63 2raqA1 LEU 41 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.66 2raqA1 LEU 41 HG -0.00 -0.02 -0.07 -0.04 1.64 1.50 2raqA1 LEU 41 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2raqA1 LEU 41 HD23 -0.01 0.04 -0.28 -0.04 0.89 0.60 2raqA1 GLU 43 HA -0.01 -0.06 0.34 -0.75 4.29 3.81 2raqA1 GLU 43 HB2 -0.02 0.01 0.10 -0.04 2.09 2.15 2raqA1 GLU 43 HB3 -0.02 -0.09 0.07 -0.04 1.99 1.90 2raqA1 GLU 43 HG2 -0.01 0.04 -0.13 -0.04 2.34 2.20 2raqA1 GLU 43 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2raqA1 ILE 44 H 0.01 0.15 0.10 -0.55 8.25 7.96 2raqA1 ILE 44 HA -0.01 0.11 1.04 -0.75 4.18 4.56 2raqA1 ILE 44 HB 0.02 0.01 -0.03 -0.04 1.89 1.86 2raqA1 ILE 44 HG12 0.11 0.03 -0.08 -0.04 1.49 1.51 2raqA1 ILE 44 HG13 0.14 0.13 0.09 -0.04 1.21 1.53 2raqA1 ILE 44 HG23 0.03 -0.02 0.10 -0.04 0.93 0.99 2raqA1 ILE 44 HD13 0.09 -0.03 0.00 -0.04 0.88 0.90 2raqA1 ASP 45 H -0.02 0.32 0.08 -0.55 8.40 8.23 2raqA1 ASP 45 HA 0.03 0.17 0.80 -0.75 4.63 4.88 2raqA1 ASP 45 HB2 -0.00 -0.09 -0.09 -0.04 2.71 2.49 2raqA1 ASP 45 HB3 0.02 -0.15 0.15 -0.04 2.70 2.67 2raqA1 LYS 46 H 0.05 0.02 0.13 -0.55 8.42 8.07 2raqA1 LYS 46 HA 0.12 0.23 0.69 -0.75 4.32 4.61 2raqA1 LYS 46 HB2 0.04 0.04 -0.01 -0.04 1.87 1.91 2raqA1 LYS 46 HB3 0.04 0.04 0.05 -0.04 1.79 1.87 2raqA1 LYS 46 HG2 0.03 -0.06 0.15 -0.04 1.46 1.54 2raqA1 LYS 46 HG3 0.04 -0.03 0.07 -0.04 1.46 1.50 2raqA1 LYS 46 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 2raqA1 LYS 46 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2raqA1 LYS 46 HE2 0.02 0.00 0.03 -0.04 2.99 2.99 2raqA1 LYS 46 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2raqA1 GLU 47 H 0.06 -0.02 0.10 -0.55 8.60 8.19 2raqA1 GLU 47 HA 0.08 0.08 0.55 -0.75 4.29 4.24 2raqA1 GLU 47 HB2 0.03 -0.12 0.16 -0.04 2.09 2.11 2raqA1 GLU 47 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 2raqA1 GLU 47 HG2 0.03 -0.04 0.07 -0.04 2.34 2.36 2raqA1 GLU 47 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2raqA1 THR 48 H -0.01 -0.08 -0.32 -0.55 8.28 7.32 2raqA1 THR 48 HA -0.19 0.27 0.25 -0.75 4.39 3.96 2raqA1 THR 48 HB -0.02 -0.03 -0.23 -0.04 4.32 4.00 2raqA1 THR 48 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 2raqA1 GLU 49 H -0.09 0.01 0.07 -0.55 8.60 8.05 2raqA1 GLU 49 HA -0.10 0.02 0.93 -0.75 4.29 4.39 2raqA1 GLU 49 HB2 -0.34 0.09 -0.26 -0.04 2.09 1.54 2raqA1 GLU 49 HB3 -0.26 0.30 -0.28 -0.04 1.99 1.72 2raqA1 GLU 49 HG2 -0.11 0.00 -0.19 -0.04 2.34 1.99 2raqA1 GLU 49 HG3 -0.08 0.04 -0.28 -0.04 2.34 1.98 2raqA1 ASN 50 H -0.04 1.00 0.44 -0.55 8.53 9.38 2raqA1 ASN 50 HA -0.02 0.23 1.02 -0.75 4.76 5.23 2raqA1 ASN 50 HB2 -0.03 -0.15 0.10 -0.04 2.88 2.76 2raqA1 ASN 50 HB3 -0.02 0.10 0.24 -0.04 2.79 3.07 2raqA1 ASN 50 HD21 -0.06 -0.06 -0.12 -0.04 7.03 6.75 2raqA1 ASN 50 HD22 -0.05 -0.08 -0.05 -0.04 7.74 7.51 2raqA1 ILE 51 H -0.05 0.47 0.41 -0.55 8.25 8.54 2raqA1 ILE 51 HA -0.03 0.14 1.12 -0.75 4.18 4.66 2raqA1 ILE 51 HB -0.06 0.05 -0.06 -0.04 1.89 1.78 2raqA1 ILE 51 HG12 -0.07 -0.09 -0.31 -0.04 1.49 0.98 2raqA1 ILE 51 HG13 -0.14 -0.03 -0.19 -0.04 1.21 0.81 2raqA1 ILE 51 HG23 -0.10 0.02 -0.24 -0.04 0.93 0.56 2raqA1 ILE 51 HD13 -0.20 0.04 -0.06 -0.04 0.88 0.63 2raqA1 LYS 52 H -0.02 0.80 0.40 -0.55 8.42 9.05 2raqA1 LYS 52 HA -0.00 0.18 1.08 -0.75 4.32 4.82 2raqA1 LYS 52 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 2raqA1 LYS 52 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.86 2raqA1 LYS 52 HG2 0.01 0.04 -0.35 -0.04 1.46 1.11 2raqA1 LYS 52 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.31 2raqA1 LYS 52 HD2 0.00 -0.04 -0.12 -0.04 1.69 1.49 2raqA1 LYS 52 HD3 0.00 -0.02 -0.14 -0.04 1.68 1.49 2raqA1 LYS 52 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 2raqA1 LYS 52 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2raqA1 VAL 53 H 0.01 0.61 0.29 -0.55 8.24 8.60 2raqA1 VAL 53 HA 0.00 0.30 1.11 -0.75 4.13 4.79 2raqA1 VAL 53 HB 0.02 -0.00 0.16 -0.04 2.12 2.25 2raqA1 VAL 53 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2raqA1 VAL 53 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.61 2raqA1 THR 54 H 0.01 0.88 0.39 -0.55 8.28 9.01 2raqA1 THR 54 HA 0.01 0.19 1.05 -0.75 4.39 4.89 2raqA1 THR 54 HB 0.01 -0.04 0.25 -0.04 4.32 4.49 2raqA1 THR 54 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 2raqA1 ILE 55 H 0.02 0.85 0.43 -0.55 8.25 9.00 2raqA1 ILE 55 HA 0.00 0.23 1.16 -0.75 4.18 4.82 2raqA1 ILE 55 HB 0.01 -0.03 -0.14 -0.04 1.89 1.69 2raqA1 ILE 55 HG12 0.01 -0.09 -0.30 -0.04 1.49 1.06 2raqA1 ILE 55 HG13 -0.00 0.11 0.06 -0.04 1.21 1.33 2raqA1 ILE 55 HG23 0.04 -0.01 -0.00 -0.04 0.93 0.91 2raqA1 ILE 55 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 2raqA1 GLN 56 H -0.00 0.66 0.38 -0.55 8.47 8.96 2raqA1 GLN 56 HA 0.00 0.29 1.17 -0.75 4.36 5.07 2raqA1 GLN 56 HB2 0.00 -0.05 -0.14 -0.04 2.15 1.91 2raqA1 GLN 56 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 2raqA1 GLN 56 HG2 -0.00 0.01 -0.16 -0.04 2.40 2.20 2raqA1 GLN 56 HG3 -0.00 0.09 0.06 -0.04 2.39 2.50 2raqA1 GLN 56 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.83 2raqA1 GLN 56 HE22 -0.00 -0.02 -0.10 -0.04 7.69 7.53 2raqA1 GLY 57 H -0.00 0.82 0.36 -0.55 8.43 9.06 2raqA1 GLY 57 HA2 -0.00 -0.07 0.41 -0.51 4.01 3.84 2raqA1 GLY 57 HA3 -0.01 0.21 0.91 -0.51 4.01 4.62 2raqA1 ASN 58 H -0.00 0.71 0.40 -0.55 8.53 9.09 2raqA1 ASN 58 HA -0.00 0.18 1.11 -0.75 4.76 5.29 2raqA1 ASN 58 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.85 2raqA1 ASN 58 HB3 -0.00 -0.02 0.10 -0.04 2.79 2.83 2raqA1 ASN 58 HD21 -0.00 0.03 0.04 -0.04 7.03 7.05 2raqA1 ASN 58 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.67 2raqA1 ASP 59 H -0.00 0.27 0.21 -0.55 8.40 8.34 2raqA1 ASP 59 HA 0.00 -0.03 0.51 -0.75 4.63 4.36 2raqA1 ASP 59 HB2 0.00 -0.07 0.03 -0.04 2.71 2.63 2raqA1 ASP 59 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 2raqA1 LEU 60 H 0.01 0.40 -0.26 -0.55 8.37 7.97 2raqA1 LEU 60 HA 0.01 0.25 0.37 -0.75 4.35 4.23 2raqA1 LEU 60 HB2 0.03 -0.12 -0.16 -0.04 1.64 1.35 2raqA1 LEU 60 HB3 0.04 -0.10 -0.19 -0.04 1.64 1.35 2raqA1 LEU 60 HG 0.01 0.09 -0.33 -0.04 1.64 1.37 2raqA1 LEU 60 HD13 0.02 -0.04 -0.52 -0.04 0.93 0.34 2raqA1 LEU 60 HD23 0.00 0.02 -0.33 -0.04 0.89 0.54 2raqA1 ASP 61 H 0.02 0.24 0.12 -0.55 8.40 8.23 2raqA1 ASP 61 HA 0.06 0.21 0.90 -0.75 4.63 5.04 2raqA1 ASP 61 HB2 0.01 0.21 0.10 -0.04 2.71 2.99 2raqA1 ASP 61 HB3 0.00 -0.08 0.26 -0.04 2.70 2.84 2raqA1 PHE 62 H 0.20 0.29 0.13 -0.55 8.34 8.41 2raqA1 PHE 62 HA -0.01 0.11 0.20 -0.75 4.62 4.16 2raqA1 PHE 62 HB2 -0.01 0.06 0.09 -0.04 3.15 3.26 2raqA1 PHE 62 HB3 -0.00 -0.01 0.07 -0.04 3.06 3.08 2raqA1 PHE 62 HD2 -0.00 0.00 -0.06 -0.04 7.28 7.18 2raqA1 PHE 62 HE2 0.00 0.02 -0.07 -0.04 7.38 7.30 2raqA1 PHE 62 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 2raqA1 ASP 63 H 0.07 0.08 -0.22 -0.55 8.40 7.77 2raqA1 ASP 63 HA -0.18 0.12 0.39 -0.75 4.63 4.20 2raqA1 ASP 63 HB2 0.01 -0.01 0.07 -0.04 2.71 2.75 2raqA1 ASP 63 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 2raqA1 GLU 64 H -0.02 0.08 -0.15 -0.55 8.60 7.95 2raqA1 GLU 64 HA -0.04 0.08 0.50 -0.75 4.29 4.08 2raqA1 GLU 64 HB2 -0.03 0.05 0.20 -0.04 2.09 2.27 2raqA1 GLU 64 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 2raqA1 GLU 64 HG2 -0.02 0.04 0.06 -0.04 2.34 2.38 2raqA1 GLU 64 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.27 2raqA1 ILE 65 H -0.06 0.56 -0.11 -0.55 8.25 8.09 2raqA1 ILE 65 HA -0.09 0.03 0.23 -0.75 4.18 3.60 2raqA1 ILE 65 HB -0.08 0.11 0.10 -0.04 1.89 1.98 2raqA1 ILE 65 HG12 0.03 -0.05 -0.15 -0.04 1.49 1.28 2raqA1 ILE 65 HG13 -0.02 0.03 -0.07 -0.04 1.21 1.11 2raqA1 ILE 65 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2raqA1 ILE 65 HD13 -0.05 0.04 -0.00 -0.04 0.88 0.83 2raqA1 THR 66 H -0.27 0.41 -0.26 -0.55 8.28 7.61 2raqA1 THR 66 HA -0.15 0.04 0.35 -0.75 4.39 3.88 2raqA1 THR 66 HB -0.55 -0.03 0.03 -0.04 4.32 3.73 2raqA1 THR 66 HG23 -0.47 0.27 0.17 -0.04 1.22 1.14 2raqA1 ARG 67 H -0.10 0.71 0.04 -0.55 8.46 8.55 2raqA1 ARG 67 HA -0.03 0.02 0.58 -0.75 4.34 4.15 2raqA1 ARG 67 HB2 -0.03 0.08 0.19 -0.04 1.90 2.10 2raqA1 ARG 67 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 2raqA1 ARG 67 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 2raqA1 ARG 67 HG3 -0.06 0.07 0.11 -0.04 1.67 1.75 2raqA1 ARG 67 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 2raqA1 ARG 67 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2raqA1 ALA 68 H -0.03 0.68 -0.22 -0.55 8.40 8.29 2raqA1 ALA 68 HA 0.12 -0.02 0.36 -0.75 4.34 4.05 2raqA1 ALA 68 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 2raqA1 ILE 69 H 0.00 0.44 -0.12 -0.55 8.25 8.02 2raqA1 ILE 69 HA 0.14 0.04 0.42 -0.75 4.18 4.03 2raqA1 ILE 69 HB 0.03 0.03 0.01 -0.04 1.89 1.91 2raqA1 ILE 69 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.42 2raqA1 ILE 69 HG13 -0.01 0.20 0.00 -0.04 1.21 1.36 2raqA1 ILE 69 HG23 0.23 -0.02 -0.15 -0.04 0.93 0.94 2raqA1 ILE 69 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.79 2raqA1 GLU 70 H 0.03 0.44 -0.22 -0.55 8.60 8.30 2raqA1 GLU 70 HA 0.05 0.26 0.43 -0.75 4.29 4.28 2raqA1 GLU 70 HB2 0.00 0.06 0.18 -0.04 2.09 2.29 2raqA1 GLU 70 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 2raqA1 GLU 70 HG2 -0.00 0.11 0.05 -0.04 2.34 2.45 2raqA1 GLU 70 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.22 2raqA1 SER 71 H 0.06 0.49 -0.16 -0.55 8.46 8.31 2raqA1 SER 71 HA 0.02 -0.02 0.35 -0.75 4.49 4.08 2raqA1 SER 71 HB2 0.13 0.00 -0.07 -0.04 3.95 3.97 2raqA1 SER 71 HB3 0.05 -0.10 0.08 -0.04 3.93 3.91 2raqA1 TYR 72 H 0.18 0.40 -0.34 -0.55 8.29 7.98 2raqA1 TYR 72 HA -0.15 0.04 0.52 -0.75 4.56 4.21 2raqA1 TYR 72 HB2 -0.28 0.11 0.13 -0.04 3.06 2.99 2raqA1 TYR 72 HB3 -0.63 -0.02 0.14 -0.04 2.98 2.42 2raqA1 TYR 72 HD2 -0.58 0.03 -0.04 -0.04 7.15 6.51 2raqA1 TYR 72 HE2 -0.53 -0.06 -0.07 -0.04 6.85 6.15 2raqA1 GLY 73 H 0.06 0.53 -0.73 -0.55 8.43 7.75 2raqA1 GLY 73 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2raqA1 GLY 73 HA3 0.05 0.05 0.65 -0.51 4.01 4.24 2raqA1 GLY 74 H 0.24 0.18 -0.31 -0.55 8.43 8.00 2raqA1 GLY 74 HA2 0.09 0.09 0.40 -0.51 4.01 4.08 2raqA1 GLY 74 HA3 0.19 -0.06 0.26 -0.51 4.01 3.88 2raqA1 SER 75 H -0.02 0.52 0.27 -0.55 8.46 8.68 2raqA1 SER 75 HA -0.06 0.11 0.75 -0.75 4.49 4.53 2raqA1 SER 75 HB2 -0.07 0.14 -0.14 -0.04 3.95 3.83 2raqA1 SER 75 HB3 -0.16 -0.08 0.09 -0.04 3.93 3.73 2raqA1 ILE 76 H -0.07 0.18 0.05 -0.55 8.25 7.86 2raqA1 ILE 76 HA -0.04 0.07 0.55 -0.75 4.18 4.01 2raqA1 ILE 76 HB -0.03 -0.00 0.12 -0.04 1.89 1.94 2raqA1 ILE 76 HG12 -0.02 -0.02 -0.10 -0.04 1.49 1.32 2raqA1 ILE 76 HG13 -0.01 0.02 -0.16 -0.04 1.21 1.02 2raqA1 ILE 76 HG23 0.05 0.00 -0.29 -0.04 0.93 0.65 2raqA1 ILE 76 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 2raqA1 HIS 77 H 0.02 0.35 0.53 -0.55 8.41 8.77 2raqA1 HIS 77 HA 0.01 0.06 0.52 -0.75 4.63 4.47 2raqA1 HIS 77 HB2 0.00 0.11 0.12 -0.04 3.26 3.46 2raqA1 HIS 77 HB3 0.01 -0.04 -0.01 -0.04 3.20 3.11 2raqA1 HIS 77 HD2 -0.01 -0.01 -0.14 -0.04 6.97 6.76 2raqA1 HIS 77 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 2raqA1 SER 78 H 0.11 0.41 0.27 -0.55 8.46 8.70 2raqA1 SER 78 HA 0.07 0.14 0.32 -0.75 4.49 4.28 2raqA1 SER 78 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 2raqA1 SER 78 HB3 0.06 0.17 0.00 -0.04 3.93 4.12 2raqA1 VAL 79 H 0.06 0.21 0.10 -0.55 8.24 8.06 2raqA1 VAL 79 HA 0.07 0.11 0.88 -0.75 4.13 4.44 2raqA1 VAL 79 HB 0.02 0.01 0.16 -0.04 2.12 2.27 2raqA1 VAL 79 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.70 2raqA1 VAL 79 HG23 0.18 -0.00 -0.06 -0.04 0.95 1.02 2raqA1 ASP 80 H 0.03 0.70 0.48 -0.55 8.40 9.07 2raqA1 ASP 80 HA 0.01 0.12 0.38 -0.75 4.63 4.40 2raqA1 ASP 80 HB2 0.01 0.03 0.02 -0.04 2.71 2.73 2raqA1 ASP 80 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 2raqA1 GLU 81 H 0.00 0.36 0.15 -0.55 8.60 8.57 2raqA1 GLU 81 HA -0.02 0.12 0.64 -0.75 4.29 4.28 2raqA1 GLU 81 HB2 -0.00 0.04 -0.31 -0.04 2.09 1.78 2raqA1 GLU 81 HB3 -0.00 -0.08 -0.09 -0.04 1.99 1.78 2raqA1 GLU 81 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 2raqA1 GLU 81 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2raqA1 VAL 82 H -0.03 0.30 0.20 -0.55 8.24 8.16 2raqA1 VAL 82 HA -0.04 0.22 0.92 -0.75 4.13 4.48 2raqA1 VAL 82 HB -0.07 -0.00 0.04 -0.04 2.12 2.05 2raqA1 VAL 82 HG13 -0.09 0.00 -0.08 -0.04 0.97 0.77 2raqA1 VAL 82 HG23 -0.12 -0.02 -0.20 -0.04 0.95 0.57 2raqA1 VAL 83 H -0.03 0.56 0.34 -0.55 8.24 8.57 2raqA1 VAL 83 HA -0.02 0.18 0.84 -0.75 4.13 4.38 2raqA1 VAL 83 HB -0.01 -0.19 0.10 -0.04 2.12 1.98 2raqA1 VAL 83 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.77 2raqA1 VAL 83 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.65 2raqA1 ALA 84 H -0.02 0.29 0.18 -0.55 8.40 8.31 2raqA1 ALA 84 HA -0.02 0.29 1.03 -0.75 4.34 4.89 2raqA1 ALA 84 HB3 -0.03 -0.04 -0.16 -0.04 1.41 1.14 2raqA1 GLY 85 H -0.01 0.67 0.28 -0.55 8.43 8.83 2raqA1 GLY 85 HA2 -0.01 -0.06 0.40 -0.51 4.01 3.83 2raqA1 GLY 85 HA3 -0.01 0.16 1.03 -0.51 4.01 4.68 2raqA1 ARG 86 H -0.01 0.10 0.19 -0.55 8.46 8.19 2raqA1 ARG 86 HA -0.00 0.41 0.60 -0.75 4.34 4.60 2raqA1 ARG 86 HB2 -0.00 -0.07 0.10 -0.04 1.90 1.89 2raqA1 ARG 86 HB3 -0.00 -0.00 0.11 -0.04 1.80 1.86 2raqA1 ARG 86 HG2 -0.00 0.23 0.12 -0.04 1.67 1.98 2raqA1 ARG 86 HG3 -0.00 -0.12 0.08 -0.04 1.67 1.59 2raqA1 ARG 86 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 2raqA1 ARG 86 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 2raqA1 THR 87 H -0.01 0.13 -0.32 -0.55 8.28 7.53 2raqA1 THR 87 HA -0.00 0.26 0.77 -0.75 4.39 4.66 2raqA1 THR 87 HB -0.00 -0.03 -0.43 -0.04 4.32 3.81 2raqA1 THR 87 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 2raqA1 VAL 89 HA -0.01 -0.13 0.24 -0.75 4.13 3.48 2raqA1 VAL 89 HB -0.01 -0.05 0.20 -0.04 2.12 2.22 2raqA1 VAL 89 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.91 2raqA1 VAL 89 HG23 -0.01 0.05 -0.25 -0.04 0.95 0.70 2raqA1 GLU 90 H -0.00 0.03 0.10 -0.55 8.60 8.17 2raqA1 GLU 90 HA -0.01 0.17 0.87 -0.75 4.29 4.57 2raqA1 GLU 90 HB2 -0.00 0.01 -0.08 -0.04 2.09 1.97 2raqA1 GLU 90 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.02 2raqA1 GLU 90 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 2raqA1 GLU 90 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 2raqA1 GLU 91 H -0.01 0.10 0.10 -0.55 8.60 8.25 2raqA1 GLU 91 HA -0.01 0.07 0.47 -0.75 4.29 4.07 2raqA1 GLU 91 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2raqA1 GLU 91 HB3 -0.00 -0.05 0.14 -0.04 1.99 2.04 2raqA1 GLU 91 HG2 -0.00 0.11 -0.44 -0.04 2.34 1.97 2raqA1 GLU 91 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.28 2raqA1 VAL 92 H -0.01 0.14 0.17 -0.55 8.24 8.00 2raqA1 VAL 92 HA -0.00 0.09 0.68 -0.75 4.13 4.13 2raqA1 VAL 92 HB -0.00 0.02 0.06 -0.04 2.12 2.15 2raqA1 VAL 92 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 2raqA1 VAL 92 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.87 2raqA1 THR 93 H -0.00 0.12 0.16 -0.55 8.28 8.01 2raqA1 THR 93 HA -0.00 0.15 0.67 -0.75 4.39 4.45 2raqA1 THR 93 HB -0.00 0.01 0.07 -0.04 4.32 4.35 2raqA1 THR 93 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 2raqA1 THR 94 H -0.00 0.24 0.22 -0.55 8.28 8.19 2raqA1 THR 94 HA -0.00 0.13 0.65 -0.75 4.39 4.41 2raqA1 THR 94 HB -0.00 0.03 -0.05 -0.04 4.32 4.25 2raqA1 THR 94 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 2raqA1 PRO 95 HA -0.00 0.18 0.51 -0.51 4.44 4.62 2raqA1 PRO 95 HB2 -0.00 0.03 0.08 -0.04 2.28 2.34 2raqA1 PRO 95 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2raqA1 PRO 95 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 2raqA1 PRO 95 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 2raqA1 PRO 95 HD2 -0.00 0.11 0.13 -0.04 3.68 3.87 2raqA1 PRO 95 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90