============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 8 1.000 -8.970 -18.240 13.413 -99.200 -91.000 PHE 10 1.000 -7.111 -12.176 11.944 -99.200 -91.000 PHE 35 1.000 -4.955 7.466 8.494 -99.200 -91.000 PHE 53 1.000 -13.943 -6.659 15.068 -99.200 -91.000 TYR 88 0.840 8.297 -11.837 10.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8rA4 VAL 1 HA 0.01 -0.02 0.14 -0.75 4.13 3.50 1o8rA4 VAL 1 HB 0.02 -0.04 -0.08 -0.04 2.12 1.97 1o8rA4 VAL 1 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1o8rA4 VAL 1 HG23 0.01 -0.02 0.07 -0.04 0.95 0.98 1o8rA4 THR 2 H 0.00 0.26 0.18 -0.55 8.28 8.17 1o8rA4 THR 2 HA 0.03 0.13 0.90 -0.75 4.39 4.70 1o8rA4 THR 2 HB -0.01 -0.03 -0.03 -0.04 4.32 4.22 1o8rA4 THR 2 HG23 0.04 -0.03 -0.36 -0.04 1.22 0.83 1o8rA4 VAL 3 H 0.06 0.29 0.21 -0.55 8.24 8.25 1o8rA4 VAL 3 HA 0.04 0.42 0.79 -0.75 4.13 4.62 1o8rA4 VAL 3 HB 0.11 0.14 0.20 -0.04 2.12 2.53 1o8rA4 VAL 3 HG13 0.10 -0.04 -0.11 -0.04 0.97 0.88 1o8rA4 VAL 3 HG23 0.06 -0.01 -0.12 -0.04 0.95 0.84 1o8rA4 GLN 4 H -0.02 0.61 0.34 -0.55 8.47 8.86 1o8rA4 GLN 4 HA -0.22 0.07 1.05 -0.75 4.36 4.51 1o8rA4 GLN 4 HB2 -0.11 -0.08 -0.04 -0.04 2.15 1.88 1o8rA4 GLN 4 HB3 -0.09 0.10 0.17 -0.04 2.02 2.16 1o8rA4 GLN 4 HG2 -0.15 -0.18 -0.12 -0.04 2.40 1.91 1o8rA4 GLN 4 HG3 -0.24 0.11 -0.36 -0.04 2.39 1.85 1o8rA4 GLN 4 HE21 -0.17 -0.09 -0.37 -0.04 6.97 6.29 1o8rA4 GLN 4 HE22 -0.13 -0.05 -0.10 -0.04 7.69 7.37 1o8rA4 ASP 5 H -0.14 0.22 0.17 -0.55 8.40 8.10 1o8rA4 ASP 5 HA 0.04 0.18 0.71 -0.75 4.63 4.81 1o8rA4 ASP 5 HB2 0.14 -0.03 0.14 -0.04 2.71 2.91 1o8rA4 ASP 5 HB3 0.18 0.02 0.01 -0.04 2.70 2.86 1o8rA4 GLY 6 H -0.12 0.19 -0.21 -0.55 8.43 7.74 1o8rA4 GLY 6 HA2 0.08 -0.03 0.39 -0.51 4.01 3.94 1o8rA4 GLY 6 HA3 -0.00 0.13 0.34 -0.51 4.01 3.97 1o8rA4 ASN 7 H 0.02 0.16 0.11 -0.55 8.53 8.27 1o8rA4 ASN 7 HA -0.25 0.14 0.48 -0.75 4.76 4.38 1o8rA4 ASN 7 HB2 -0.60 -0.01 0.06 -0.04 2.88 2.29 1o8rA4 ASN 7 HB3 -0.49 0.03 0.14 -0.04 2.79 2.43 1o8rA4 ASN 7 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 1o8rA4 ASN 7 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1o8rA4 PHE 8 H -0.09 -0.04 -0.58 -0.55 8.34 7.08 1o8rA4 PHE 8 HA -0.17 0.19 0.88 -0.75 4.62 4.78 1o8rA4 PHE 8 HB2 -0.48 -0.06 -0.02 -0.04 3.15 2.55 1o8rA4 PHE 8 HB3 -0.05 0.08 -0.03 -0.04 3.06 3.02 1o8rA4 PHE 8 HD2 0.01 -0.05 -0.03 -0.04 7.28 7.17 1o8rA4 PHE 8 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1o8rA4 PHE 8 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1o8rA4 SER 9 H -0.09 0.15 0.09 -0.55 8.46 8.07 1o8rA4 SER 9 HA -0.23 0.09 0.51 -0.75 4.49 4.11 1o8rA4 SER 9 HB2 -0.08 0.02 -0.00 -0.04 3.95 3.85 1o8rA4 SER 9 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.95 1o8rA4 PHE 10 H -0.07 0.57 0.19 -0.55 8.34 8.48 1o8rA4 PHE 10 HA 0.01 0.05 0.93 -0.75 4.62 4.86 1o8rA4 PHE 10 HB2 0.03 0.24 0.27 -0.04 3.15 3.65 1o8rA4 PHE 10 HB3 0.01 -0.01 0.06 -0.04 3.06 3.08 1o8rA4 PHE 10 HD2 0.03 0.10 -0.14 -0.04 7.28 7.24 1o8rA4 PHE 10 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 1o8rA4 PHE 10 HZ -0.06 0.04 -0.06 -0.04 7.32 7.19 1o8rA4 SER 11 H 0.14 0.07 0.16 -0.55 8.46 8.28 1o8rA4 SER 11 HA 0.07 0.14 0.60 -0.75 4.49 4.55 1o8rA4 SER 11 HB2 0.04 0.01 0.21 -0.04 3.95 4.16 1o8rA4 SER 11 HB3 0.05 0.10 0.13 -0.04 3.93 4.17 1o8rA4 LEU 12 H 0.04 0.20 0.22 -0.55 8.37 8.28 1o8rA4 LEU 12 HA 0.05 0.18 0.73 -0.75 4.35 4.55 1o8rA4 LEU 12 HB2 0.04 -0.01 0.12 -0.04 1.64 1.75 1o8rA4 LEU 12 HB3 0.05 0.19 0.23 -0.04 1.64 2.07 1o8rA4 LEU 12 HG 0.05 0.19 -0.10 -0.04 1.64 1.73 1o8rA4 LEU 12 HD13 0.07 0.01 -0.20 -0.04 0.93 0.76 1o8rA4 LEU 12 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 1o8rA4 GLU 13 H 0.02 -0.03 -0.02 -0.55 8.60 8.03 1o8rA4 GLU 13 HA 0.01 0.21 0.46 -0.75 4.29 4.22 1o8rA4 GLU 13 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 1o8rA4 GLU 13 HB3 0.00 -0.19 0.19 -0.04 1.99 1.96 1o8rA4 GLU 13 HG2 -0.01 0.04 -0.18 -0.04 2.34 2.15 1o8rA4 GLU 13 HG3 -0.00 0.09 0.03 -0.04 2.34 2.42 1o8rA4 SER 14 H -0.01 0.05 -0.01 -0.55 8.46 7.95 1o8rA4 SER 14 HA -0.01 0.14 0.26 -0.75 4.49 4.12 1o8rA4 SER 14 HB2 -0.07 -0.06 0.06 -0.04 3.95 3.84 1o8rA4 SER 14 HB3 -0.06 0.08 0.00 -0.04 3.93 3.90 1o8rA4 VAL 15 H -0.01 0.05 -0.37 -0.55 8.24 7.36 1o8rA4 VAL 15 HA 0.02 0.00 0.30 -0.75 4.13 3.70 1o8rA4 VAL 15 HB 0.04 0.02 -0.10 -0.04 2.12 2.03 1o8rA4 VAL 15 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.91 1o8rA4 VAL 15 HG23 0.04 0.03 -0.05 -0.04 0.95 0.92 1o8rA4 LYS 16 H 0.03 0.31 -0.34 -0.55 8.42 7.87 1o8rA4 LYS 16 HA 0.08 0.01 0.41 -0.75 4.32 4.07 1o8rA4 LYS 16 HB2 0.05 0.18 0.23 -0.04 1.87 2.30 1o8rA4 LYS 16 HB3 0.03 0.01 0.25 -0.04 1.79 2.04 1o8rA4 LYS 16 HG2 0.07 -0.05 -0.18 -0.04 1.46 1.25 1o8rA4 LYS 16 HG3 0.15 0.00 -0.00 -0.04 1.46 1.57 1o8rA4 LYS 16 HD2 0.14 -0.17 -0.44 -0.04 1.69 1.18 1o8rA4 LYS 16 HD3 0.07 0.28 -0.01 -0.04 1.68 1.98 1o8rA4 LYS 16 HE2 0.03 -0.14 0.00 -0.04 2.99 2.84 1o8rA4 LYS 16 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1o8rA4 LYS 17 H 0.00 0.58 -0.11 -0.55 8.42 8.34 1o8rA4 LYS 17 HA -0.07 0.06 0.47 -0.75 4.32 4.03 1o8rA4 LYS 17 HB2 -0.02 -0.05 0.03 -0.04 1.87 1.79 1o8rA4 LYS 17 HB3 -0.05 0.04 0.21 -0.04 1.79 1.96 1o8rA4 LYS 17 HG2 -0.03 0.05 0.06 -0.04 1.46 1.49 1o8rA4 LYS 17 HG3 -0.04 -0.11 0.02 -0.04 1.46 1.28 1o8rA4 LYS 17 HD2 -0.12 0.03 0.05 -0.04 1.69 1.61 1o8rA4 LYS 17 HD3 -0.17 0.03 -0.11 -0.04 1.68 1.39 1o8rA4 LYS 17 HE2 -0.08 0.00 -0.05 -0.04 2.99 2.83 1o8rA4 LYS 17 HE3 -0.07 -0.04 -0.00 -0.04 2.99 2.84 1o8rA4 LEU 18 H 0.03 0.38 -1.11 -0.55 8.37 7.12 1o8rA4 LEU 18 HA 0.05 -0.09 0.30 -0.75 4.35 3.85 1o8rA4 LEU 18 HB2 0.05 -0.17 0.19 -0.04 1.64 1.67 1o8rA4 LEU 18 HB3 0.05 0.19 0.24 -0.04 1.64 2.07 1o8rA4 LEU 18 HG 0.04 0.03 -0.28 -0.04 1.64 1.39 1o8rA4 LEU 18 HD13 0.17 -0.04 -0.01 -0.04 0.93 1.01 1o8rA4 LEU 18 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.88 1o8rA4 LYS 19 H 0.04 0.29 -0.08 -0.55 8.42 8.12 1o8rA4 LYS 19 HA 0.02 -0.02 0.37 -0.75 4.32 3.94 1o8rA4 LYS 19 HB2 0.07 0.06 0.10 -0.04 1.87 2.05 1o8rA4 LYS 19 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1o8rA4 LYS 19 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 1o8rA4 LYS 19 HG3 0.05 -0.02 0.11 -0.04 1.46 1.55 1o8rA4 LYS 19 HD2 0.10 0.04 0.16 -0.04 1.69 1.95 1o8rA4 LYS 19 HD3 0.06 -0.08 0.08 -0.04 1.68 1.69 1o8rA4 LYS 19 HE2 0.04 0.54 0.06 -0.04 2.99 3.59 1o8rA4 LYS 19 HE3 0.03 -0.14 0.03 -0.04 2.99 2.87 1o8rA4 ASP 20 H -0.01 0.13 -0.58 -0.55 8.40 7.39 1o8rA4 ASP 20 HA -0.01 0.11 0.81 -0.75 4.63 4.78 1o8rA4 ASP 20 HB2 -0.02 -0.01 -0.18 -0.04 2.71 2.46 1o8rA4 ASP 20 HB3 -0.10 -0.00 0.09 -0.04 2.70 2.65 1o8rA4 LEU 21 H -0.01 0.11 -0.01 -0.55 8.37 7.92 1o8rA4 LEU 21 HA -0.02 0.16 0.74 -0.75 4.35 4.48 1o8rA4 LEU 21 HB2 0.01 0.11 -0.02 -0.04 1.64 1.71 1o8rA4 LEU 21 HB3 0.00 -0.09 0.08 -0.04 1.64 1.59 1o8rA4 LEU 21 HG -0.00 0.05 -0.17 -0.04 1.64 1.48 1o8rA4 LEU 21 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1o8rA4 LEU 21 HD23 0.01 -0.04 -0.17 -0.04 0.89 0.65 1o8rA4 GLN 22 H -0.03 0.26 0.14 -0.55 8.47 8.30 1o8rA4 GLN 22 HA -0.02 0.11 0.79 -0.75 4.36 4.49 1o8rA4 GLN 22 HB2 -0.04 0.03 -0.00 -0.04 2.15 2.09 1o8rA4 GLN 22 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 1o8rA4 GLN 22 HG2 -0.03 0.04 -0.18 -0.04 2.40 2.19 1o8rA4 GLN 22 HG3 -0.05 -0.00 -0.75 -0.04 2.39 1.55 1o8rA4 GLN 22 HE21 -0.04 0.01 -0.11 -0.04 6.97 6.79 1o8rA4 GLN 22 HE22 -0.05 -0.03 -0.07 -0.04 7.69 7.50 1o8rA4 GLU 23 H -0.01 0.08 0.06 -0.55 8.60 8.18 1o8rA4 GLU 23 HA -0.01 -0.01 0.37 -0.75 4.29 3.88 1o8rA4 GLU 23 HB2 -0.02 -0.11 -0.40 -0.04 2.09 1.51 1o8rA4 GLU 23 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 1o8rA4 GLU 23 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 1o8rA4 GLU 23 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.25 1o8rA4 PRO 24 HA -0.01 0.06 0.22 -0.51 4.44 4.20 1o8rA4 PRO 24 HB2 -0.00 0.04 -0.07 -0.04 2.28 2.20 1o8rA4 PRO 24 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1o8rA4 PRO 24 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.01 1o8rA4 PRO 24 HG3 -0.00 0.04 -0.00 -0.04 2.03 2.02 1o8rA4 PRO 24 HD2 -0.01 0.10 0.12 -0.04 3.68 3.86 1o8rA4 PRO 24 HD3 -0.01 0.07 0.02 -0.04 3.65 3.70 1o8rA4 GLN 25 H -0.01 0.07 0.10 -0.55 8.47 8.09 1o8rA4 GLN 25 HA -0.01 -0.06 0.32 -0.75 4.36 3.86 1o8rA4 GLN 25 HB2 -0.01 0.34 -0.07 -0.04 2.15 2.38 1o8rA4 GLN 25 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 1o8rA4 GLN 25 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.32 1o8rA4 GLN 25 HG3 -0.00 -0.14 -0.36 -0.04 2.39 1.85 1o8rA4 GLN 25 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1o8rA4 GLN 25 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1o8rA4 GLU 26 H -0.01 -0.04 -0.08 -0.55 8.60 7.92 1o8rA4 GLU 26 HA -0.01 -0.04 0.38 -0.75 4.29 3.87 1o8rA4 GLU 26 HB2 -0.01 0.20 -0.32 -0.04 2.09 1.91 1o8rA4 GLU 26 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 1o8rA4 GLU 26 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.30 1o8rA4 GLU 26 HG3 -0.01 -0.08 -0.06 -0.04 2.34 2.15 1o8rA4 PRO 27 HA -0.01 0.12 0.30 -0.51 4.44 4.34 1o8rA4 PRO 27 HB2 -0.02 -0.10 -0.10 -0.04 2.28 2.02 1o8rA4 PRO 27 HB3 -0.02 0.00 0.01 -0.04 2.02 1.97 1o8rA4 PRO 27 HG2 -0.03 -0.08 0.08 -0.04 2.03 1.97 1o8rA4 PRO 27 HG3 -0.02 0.48 0.20 -0.04 2.03 2.65 1o8rA4 PRO 27 HD2 -0.02 -0.07 0.20 -0.04 3.68 3.75 1o8rA4 PRO 27 HD3 -0.02 0.15 0.17 -0.04 3.65 3.92 1o8rA4 ARG 28 H -0.01 -0.02 -0.44 -0.55 8.46 7.43 1o8rA4 ARG 28 HA -0.01 -0.04 0.22 -0.75 4.34 3.77 1o8rA4 ARG 28 HB2 -0.01 0.28 -0.19 -0.04 1.90 1.94 1o8rA4 ARG 28 HB3 -0.00 -0.09 0.16 -0.04 1.80 1.82 1o8rA4 ARG 28 HG2 -0.00 -0.11 -0.02 -0.04 1.67 1.49 1o8rA4 ARG 28 HG3 -0.01 0.38 -0.23 -0.04 1.67 1.78 1o8rA4 ARG 28 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 1o8rA4 ARG 28 HD3 -0.00 -0.09 -0.00 -0.04 3.22 3.08 1o8rA4 VAL 29 H -0.01 0.11 -0.11 -0.55 8.24 7.68 1o8rA4 VAL 29 HA -0.01 0.12 0.78 -0.75 4.13 4.27 1o8rA4 VAL 29 HB -0.01 0.16 -0.31 -0.04 2.12 1.91 1o8rA4 VAL 29 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 1o8rA4 VAL 29 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 1o8rA4 GLY 30 H -0.00 0.08 0.01 -0.55 8.43 7.97 1o8rA4 GLY 30 HA2 -0.00 0.26 0.69 -0.51 4.01 4.45 1o8rA4 GLY 30 HA3 0.00 -0.09 0.40 -0.51 4.01 3.81 1o8rA4 LYS 31 H 0.01 0.09 0.13 -0.55 8.42 8.10 1o8rA4 LYS 31 HA 0.01 0.07 0.36 -0.75 4.32 4.00 1o8rA4 LYS 31 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 1o8rA4 LYS 31 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1o8rA4 LYS 31 HG2 0.01 0.03 -0.15 -0.04 1.46 1.30 1o8rA4 LYS 31 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1o8rA4 LYS 31 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1o8rA4 LYS 31 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1o8rA4 LYS 31 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1o8rA4 LYS 31 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1o8rA4 LEU 32 H 0.02 0.04 -0.09 -0.55 8.37 7.79 1o8rA4 LEU 32 HA 0.02 0.20 0.89 -0.75 4.35 4.70 1o8rA4 LEU 32 HB2 0.03 -0.02 0.09 -0.04 1.64 1.71 1o8rA4 LEU 32 HB3 0.03 0.05 0.03 -0.04 1.64 1.70 1o8rA4 LEU 32 HG 0.02 -0.14 -0.21 -0.04 1.64 1.27 1o8rA4 LEU 32 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1o8rA4 LEU 32 HD23 0.02 0.11 -0.14 -0.04 0.89 0.84 1o8rA4 ARG 33 H 0.03 0.15 0.04 -0.55 8.46 8.12 1o8rA4 ARG 33 HA 0.03 0.15 0.55 -0.75 4.34 4.32 1o8rA4 ARG 33 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 1o8rA4 ARG 33 HB3 0.03 0.06 0.13 -0.04 1.80 1.98 1o8rA4 ARG 33 HG2 0.01 0.08 -0.08 -0.04 1.67 1.65 1o8rA4 ARG 33 HG3 0.02 -0.00 -0.07 -0.04 1.67 1.57 1o8rA4 ARG 33 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 1o8rA4 ARG 33 HD3 0.02 -0.09 -0.02 -0.04 3.22 3.08 1o8rA4 ASN 34 H 0.07 0.28 -0.52 -0.55 8.53 7.82 1o8rA4 ASN 34 HA 0.07 0.50 1.01 -0.75 4.76 5.58 1o8rA4 ASN 34 HB2 0.04 -0.06 -0.00 -0.04 2.88 2.82 1o8rA4 ASN 34 HB3 0.06 -0.09 0.13 -0.04 2.79 2.85 1o8rA4 ASN 34 HD21 0.01 -0.20 -0.06 -0.04 7.03 6.74 1o8rA4 ASN 34 HD22 0.03 0.81 0.28 -0.04 7.74 8.82 1o8rA4 PHE 35 H 0.14 0.26 0.05 -0.55 8.34 8.23 1o8rA4 PHE 35 HA 0.01 0.02 0.55 -0.75 4.62 4.44 1o8rA4 PHE 35 HB2 0.01 0.10 -0.37 -0.04 3.15 2.84 1o8rA4 PHE 35 HB3 0.01 0.02 -0.06 -0.04 3.06 2.99 1o8rA4 PHE 35 HD2 0.01 0.01 -0.08 -0.04 7.28 7.17 1o8rA4 PHE 35 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.26 1o8rA4 PHE 35 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.18 1o8rA4 ALA 36 H -0.23 0.09 0.05 -0.55 8.40 7.76 1o8rA4 ALA 36 HA -0.07 0.04 0.40 -0.75 4.34 3.96 1o8rA4 ALA 36 HB3 -0.18 0.00 0.16 -0.04 1.41 1.35 1o8rA4 PRO 37 HA 0.19 0.11 0.42 -0.51 4.44 4.65 1o8rA4 PRO 37 HB2 0.06 -0.08 -0.12 -0.04 2.28 2.10 1o8rA4 PRO 37 HB3 0.12 0.11 0.18 -0.04 2.02 2.38 1o8rA4 PRO 37 HG2 0.05 -0.13 -0.23 -0.04 2.03 1.68 1o8rA4 PRO 37 HG3 0.09 0.07 0.13 -0.04 2.03 2.28 1o8rA4 PRO 37 HD2 0.01 -0.06 0.15 -0.04 3.68 3.74 1o8rA4 PRO 37 HD3 0.05 0.18 0.03 -0.04 3.65 3.87 1o8rA4 ILE 38 H -0.03 -0.07 -0.59 -0.55 8.25 7.02 1o8rA4 ILE 38 HA -0.02 -0.06 0.31 -0.75 4.18 3.66 1o8rA4 ILE 38 HB 0.01 0.27 -0.07 -0.04 1.89 2.06 1o8rA4 ILE 38 HG12 -0.05 -0.08 -0.04 -0.04 1.49 1.28 1o8rA4 ILE 38 HG13 -0.08 -0.04 -0.18 -0.04 1.21 0.87 1o8rA4 ILE 38 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 1o8rA4 ILE 38 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 1o8rA4 PRO 39 HA 0.02 0.05 0.29 -0.51 4.44 4.29 1o8rA4 PRO 39 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 1o8rA4 PRO 39 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 1o8rA4 PRO 39 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1o8rA4 PRO 39 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1o8rA4 PRO 39 HD2 -0.01 0.10 0.15 -0.04 3.68 3.89 1o8rA4 PRO 39 HD3 0.00 0.06 0.08 -0.04 3.65 3.75 1o8rA4 GLY 40 H 0.01 0.05 0.14 -0.55 8.43 8.09 1o8rA4 GLY 40 HA2 0.00 0.22 0.81 -0.51 4.01 4.54 1o8rA4 GLY 40 HA3 0.01 -0.04 0.32 -0.51 4.01 3.78 1o8rA4 GLU 41 H 0.01 -0.02 -0.07 -0.55 8.60 7.97 1o8rA4 GLU 41 HA 0.00 0.21 0.90 -0.75 4.29 4.65 1o8rA4 GLU 41 HB2 0.02 0.16 0.01 -0.04 2.09 2.23 1o8rA4 GLU 41 HB3 0.01 -0.04 0.14 -0.04 1.99 2.07 1o8rA4 GLU 41 HG2 0.01 -0.03 0.00 -0.04 2.34 2.29 1o8rA4 GLU 41 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 1o8rA4 PRO 42 HA -0.00 0.01 0.35 -0.51 4.44 4.28 1o8rA4 PRO 42 HB2 -0.02 -0.03 -0.07 -0.04 2.28 2.12 1o8rA4 PRO 42 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 1o8rA4 PRO 42 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 1o8rA4 PRO 42 HG3 -0.00 0.02 0.01 -0.04 2.03 2.02 1o8rA4 PRO 42 HD2 -0.00 0.19 0.16 -0.04 3.68 3.98 1o8rA4 PRO 42 HD3 0.00 0.11 -0.52 -0.04 3.65 3.20 1o8rA4 VAL 43 H -0.03 0.13 0.05 -0.55 8.24 7.84 1o8rA4 VAL 43 HA -0.06 0.28 0.86 -0.75 4.13 4.45 1o8rA4 VAL 43 HB -0.09 -0.10 0.18 -0.04 2.12 2.07 1o8rA4 VAL 43 HG13 -0.01 0.07 -0.18 -0.04 0.97 0.81 1o8rA4 VAL 43 HG23 -0.06 -0.02 0.05 -0.04 0.95 0.88 1o8rA4 VAL 44 H -0.06 0.24 -0.39 -0.55 8.24 7.48 1o8rA4 VAL 44 HA -0.13 -0.06 0.67 -0.75 4.13 3.85 1o8rA4 VAL 44 HB -0.08 0.11 0.26 -0.04 2.12 2.37 1o8rA4 VAL 44 HG13 -0.09 -0.00 -0.41 -0.04 0.97 0.43 1o8rA4 VAL 44 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.87 1o8rA4 PRO 45 HA -0.03 0.09 0.32 -0.51 4.44 4.32 1o8rA4 PRO 45 HB2 -0.04 0.06 -0.08 -0.04 2.28 2.18 1o8rA4 PRO 45 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1o8rA4 PRO 45 HG2 -0.05 0.08 -0.07 -0.04 2.03 1.96 1o8rA4 PRO 45 HG3 -0.04 0.13 0.01 -0.04 2.03 2.08 1o8rA4 PRO 45 HD2 -0.09 0.06 -0.22 -0.04 3.68 3.39 1o8rA4 PRO 45 HD3 -0.06 0.05 -0.06 -0.04 3.65 3.53 1o8rA4 ILE 46 H -0.06 -0.21 -0.74 -0.55 8.25 6.69 1o8rA4 ILE 46 HA -0.03 0.12 0.35 -0.75 4.18 3.86 1o8rA4 ILE 46 HB -0.03 0.26 -0.34 -0.04 1.89 1.75 1o8rA4 ILE 46 HG12 -0.02 -0.02 -0.09 -0.04 1.49 1.31 1o8rA4 ILE 46 HG13 -0.02 0.01 0.11 -0.04 1.21 1.27 1o8rA4 ILE 46 HG23 -0.04 -0.01 -0.29 -0.04 0.93 0.55 1o8rA4 ILE 46 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1o8rA4 LEU 47 H -0.07 -0.05 -0.22 -0.55 8.37 7.49 1o8rA4 LEU 47 HA -0.07 0.14 0.49 -0.75 4.35 4.16 1o8rA4 LEU 47 HB2 -0.04 0.09 -0.33 -0.04 1.64 1.33 1o8rA4 LEU 47 HB3 -0.06 -0.00 -0.02 -0.04 1.64 1.52 1o8rA4 LEU 47 HG -0.06 0.05 -0.01 -0.04 1.64 1.58 1o8rA4 LEU 47 HD13 -0.03 0.01 0.02 -0.04 0.93 0.90 1o8rA4 LEU 47 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1o8rA4 CYS 48 H -0.16 0.11 -0.01 -0.55 8.50 7.89 1o8rA4 CYS 48 HA -0.43 0.16 0.53 -0.75 4.58 4.09 1o8rA4 CYS 48 HB2 -0.35 0.14 -0.37 -0.04 2.97 2.34 1o8rA4 CYS 48 HB3 -1.29 0.07 -0.05 -0.04 2.97 1.66 1o8rA4 SER 49 H -0.21 0.54 -0.13 -0.55 8.46 8.11 1o8rA4 SER 49 HA -0.10 0.00 0.24 -0.75 4.49 3.87 1o8rA4 SER 49 HB2 -0.09 -0.14 -0.02 -0.04 3.95 3.65 1o8rA4 SER 49 HB3 -0.10 -0.01 0.12 -0.04 3.93 3.89 1o8rA4 ASN 50 H -0.21 0.03 -0.14 -0.55 8.53 7.67 1o8rA4 ASN 50 HA -0.04 0.15 0.56 -0.75 4.76 4.68 1o8rA4 ASN 50 HB2 -0.03 -0.08 0.14 -0.04 2.88 2.87 1o8rA4 ASN 50 HB3 0.08 -0.11 -0.04 -0.04 2.79 2.68 1o8rA4 ASN 50 HD21 0.03 -0.17 -0.03 -0.04 7.03 6.83 1o8rA4 ASN 50 HD22 0.01 0.15 -0.01 -0.04 7.74 7.85 1o8rA4 PRO 51 HA 0.00 0.15 0.36 -0.51 4.44 4.45 1o8rA4 PRO 51 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.23 1o8rA4 PRO 51 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 1o8rA4 PRO 51 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 1o8rA4 PRO 51 HG3 -0.02 0.07 0.13 -0.04 2.03 2.17 1o8rA4 PRO 51 HD2 -0.01 0.01 0.26 -0.04 3.68 3.91 1o8rA4 PRO 51 HD3 -0.04 0.64 0.51 -0.04 3.65 4.72 1o8rA4 ASN 52 H 0.08 0.06 -0.61 -0.55 8.53 7.52 1o8rA4 ASN 52 HA 0.08 0.19 0.83 -0.75 4.76 5.11 1o8rA4 ASN 52 HB2 0.04 0.03 -0.02 -0.04 2.88 2.88 1o8rA4 ASN 52 HB3 0.03 -0.07 0.13 -0.04 2.79 2.84 1o8rA4 ASN 52 HD21 0.01 0.01 -0.08 -0.04 7.03 6.94 1o8rA4 ASN 52 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64 1o8rA4 PHE 53 H 0.52 0.41 -0.28 -0.55 8.34 8.43 1o8rA4 PHE 53 HA -0.04 0.16 0.43 -0.75 4.62 4.42 1o8rA4 PHE 53 HB2 -0.05 0.01 0.03 -0.04 3.15 3.09 1o8rA4 PHE 53 HB3 -0.04 0.05 0.08 -0.04 3.06 3.10 1o8rA4 PHE 53 HD2 -0.07 0.01 -0.14 -0.04 7.28 7.04 1o8rA4 PHE 53 HE2 -0.09 -0.01 -0.22 -0.04 7.38 7.02 1o8rA4 PHE 53 HZ -0.09 -0.01 -0.28 -0.04 7.32 6.90 1o8rA4 PRO 54 HA -0.34 0.09 0.36 -0.51 4.44 4.04 1o8rA4 PRO 54 HB2 -0.48 -0.03 0.18 -0.04 2.28 1.91 1o8rA4 PRO 54 HB3 -0.23 -0.00 0.12 -0.04 2.02 1.87 1o8rA4 PRO 54 HG2 -0.15 0.07 -0.02 -0.04 2.03 1.88 1o8rA4 PRO 54 HG3 -0.11 -0.09 -0.12 -0.04 2.03 1.67 1o8rA4 PRO 54 HD2 0.15 0.15 0.03 -0.04 3.68 3.97 1o8rA4 PRO 54 HD3 -0.02 0.24 -0.03 -0.04 3.65 3.79 1o8rA4 GLU 55 H -0.58 0.71 0.44 -0.55 8.60 8.63 1o8rA4 GLU 55 HA -0.81 0.07 0.21 -0.75 4.29 3.01 1o8rA4 GLU 55 HB2 -0.14 0.17 0.13 -0.04 2.09 2.21 1o8rA4 GLU 55 HB3 -0.18 -0.06 0.07 -0.04 1.99 1.78 1o8rA4 GLU 55 HG2 -0.06 -0.06 -0.09 -0.04 2.34 2.09 1o8rA4 GLU 55 HG3 0.06 0.04 0.05 -0.04 2.34 2.46 1o8rA4 GLU 56 H -0.33 0.00 -0.78 -0.55 8.60 6.94 1o8rA4 GLU 56 HA -0.10 0.04 0.33 -0.75 4.29 3.81 1o8rA4 GLU 56 HB2 -0.18 -0.01 0.00 -0.04 2.09 1.86 1o8rA4 GLU 56 HB3 0.25 0.03 0.04 -0.04 1.99 2.27 1o8rA4 GLU 56 HG2 -0.09 -0.07 0.01 -0.04 2.34 2.14 1o8rA4 GLU 56 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 1o8rA4 LEU 57 H -0.58 1.04 -0.51 -0.55 8.37 7.77 1o8rA4 LEU 57 HA -0.41 0.04 0.58 -0.75 4.35 3.81 1o8rA4 LEU 57 HB2 -0.11 0.11 -0.08 -0.04 1.64 1.52 1o8rA4 LEU 57 HB3 -0.10 -0.12 0.07 -0.04 1.64 1.46 1o8rA4 LEU 57 HG -0.79 0.03 -0.03 -0.04 1.64 0.80 1o8rA4 LEU 57 HD13 -0.22 -0.01 -0.03 -0.04 0.93 0.63 1o8rA4 LEU 57 HD23 -1.80 0.01 -0.09 -0.04 0.89 -1.03 1o8rA4 LYS 58 H -0.10 0.90 -0.27 -0.55 8.42 8.40 1o8rA4 LYS 58 HA 0.26 -0.02 0.30 -0.75 4.32 4.10 1o8rA4 LYS 58 HB2 0.06 0.00 0.13 -0.04 1.87 2.02 1o8rA4 LYS 58 HB3 -0.04 0.04 0.10 -0.04 1.79 1.84 1o8rA4 LYS 58 HG2 -0.02 -0.01 -0.32 -0.04 1.46 1.07 1o8rA4 LYS 58 HG3 0.03 -0.04 -0.12 -0.04 1.46 1.29 1o8rA4 LYS 58 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1o8rA4 LYS 58 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 1o8rA4 LYS 58 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1o8rA4 LYS 58 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1o8rA4 PRO 59 HA -0.01 0.07 0.30 -0.51 4.44 4.29 1o8rA4 PRO 59 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.16 1o8rA4 PRO 59 HB3 -0.06 0.03 0.03 -0.04 2.02 1.99 1o8rA4 PRO 59 HG2 -0.21 0.06 0.01 -0.04 2.03 1.85 1o8rA4 PRO 59 HG3 -0.35 0.04 0.01 -0.04 2.03 1.69 1o8rA4 PRO 59 HD2 -0.12 0.08 -0.50 -0.04 3.68 3.09 1o8rA4 PRO 59 HD3 -0.12 0.12 0.00 -0.04 3.65 3.60 1o8rA4 LEU 60 H 0.00 0.22 -0.24 -0.55 8.37 7.81 1o8rA4 LEU 60 HA 0.04 -0.06 0.35 -0.75 4.35 3.93 1o8rA4 LEU 60 HB2 -0.01 0.00 0.18 -0.04 1.64 1.77 1o8rA4 LEU 60 HB3 0.03 0.03 0.02 -0.04 1.64 1.68 1o8rA4 LEU 60 HG 0.05 -0.08 0.05 -0.04 1.64 1.61 1o8rA4 LEU 60 HD13 0.13 0.01 -0.03 -0.04 0.93 1.00 1o8rA4 LEU 60 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1o8rA4 CYS 61 H 0.04 0.49 -0.23 -0.55 8.50 8.25 1o8rA4 CYS 61 HA -0.05 -0.05 0.39 -0.75 4.58 4.12 1o8rA4 CYS 61 HB2 -0.03 0.28 0.10 -0.04 2.97 3.28 1o8rA4 CYS 61 HB3 -0.13 -0.34 0.10 -0.04 2.97 2.56 1o8rA4 LYS 62 H -0.00 0.36 -0.38 -0.55 8.42 7.85 1o8rA4 LYS 62 HA -0.01 0.10 0.59 -0.75 4.32 4.24 1o8rA4 LYS 62 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1o8rA4 LYS 62 HB3 -0.00 -0.07 0.14 -0.04 1.79 1.81 1o8rA4 LYS 62 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.38 1o8rA4 LYS 62 HG3 -0.00 0.14 -0.05 -0.04 1.46 1.51 1o8rA4 LYS 62 HD2 -0.00 -0.05 -0.10 -0.04 1.69 1.49 1o8rA4 LYS 62 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1o8rA4 LYS 62 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1o8rA4 LYS 62 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.81 1o8rA4 GLU 63 H 0.00 0.40 -0.48 -0.55 8.60 7.97 1o8rA4 GLU 63 HA 0.01 0.19 0.93 -0.75 4.29 4.67 1o8rA4 GLU 63 HB2 0.03 0.21 0.14 -0.04 2.09 2.42 1o8rA4 GLU 63 HB3 0.03 -0.30 0.03 -0.04 1.99 1.70 1o8rA4 GLU 63 HG2 0.03 -0.04 0.07 -0.04 2.34 2.35 1o8rA4 GLU 63 HG3 0.03 0.09 -0.10 -0.04 2.34 2.32 1o8rA4 PRO 64 HA 0.00 0.16 0.39 -0.51 4.44 4.48 1o8rA4 PRO 64 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 1o8rA4 PRO 64 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1o8rA4 PRO 64 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1o8rA4 PRO 64 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1o8rA4 PRO 64 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 1o8rA4 PRO 64 HD3 0.01 0.34 0.26 -0.04 3.65 4.21 1o8rA4 ASN 65 H 0.02 0.14 -0.37 -0.55 8.53 7.77 1o8rA4 ASN 65 HA 0.02 0.10 0.52 -0.75 4.76 4.65 1o8rA4 ASN 65 HB2 0.04 0.06 0.00 -0.04 2.88 2.93 1o8rA4 ASN 65 HB3 0.03 -0.02 0.08 -0.04 2.79 2.85 1o8rA4 ASN 65 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 1o8rA4 ASN 65 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 1o8rA4 ALA 66 H 0.02 0.59 -0.37 -0.55 8.40 8.09 1o8rA4 ALA 66 HA 0.03 -0.07 0.33 -0.75 4.34 3.88 1o8rA4 ALA 66 HB3 0.00 0.12 0.01 -0.04 1.41 1.50 1o8rA4 GLN 67 H 0.01 0.30 -0.50 -0.55 8.47 7.74 1o8rA4 GLN 67 HA 0.01 -0.02 0.35 -0.75 4.36 3.94 1o8rA4 GLN 67 HB2 0.00 0.06 0.08 -0.04 2.15 2.26 1o8rA4 GLN 67 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1o8rA4 GLN 67 HG2 0.01 -0.03 -0.14 -0.04 2.40 2.20 1o8rA4 GLN 67 HG3 0.00 -0.01 0.03 -0.04 2.39 2.36 1o8rA4 GLN 67 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1o8rA4 GLN 67 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1o8rA4 GLU 68 H 0.02 0.26 -0.14 -0.55 8.60 8.19 1o8rA4 GLU 68 HA 0.02 0.06 0.54 -0.75 4.29 4.16 1o8rA4 GLU 68 HB2 0.03 0.06 0.18 -0.04 2.09 2.32 1o8rA4 GLU 68 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1o8rA4 GLU 68 HG2 0.02 0.02 -0.00 -0.04 2.34 2.33 1o8rA4 GLU 68 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 1o8rA4 ILE 69 H 0.04 0.72 -0.00 -0.55 8.25 8.46 1o8rA4 ILE 69 HA 0.06 0.02 0.39 -0.75 4.18 3.90 1o8rA4 ILE 69 HB 0.05 0.02 0.09 -0.04 1.89 2.00 1o8rA4 ILE 69 HG12 0.07 0.02 -0.01 -0.04 1.49 1.53 1o8rA4 ILE 69 HG13 0.05 0.12 -0.04 -0.04 1.21 1.29 1o8rA4 ILE 69 HG23 0.11 -0.01 -0.05 -0.04 0.93 0.93 1o8rA4 ILE 69 HD13 0.07 -0.04 -0.17 -0.04 0.88 0.70 1o8rA4 LEU 70 H 0.03 0.75 -0.14 -0.55 8.37 8.47 1o8rA4 LEU 70 HA 0.04 -0.02 0.32 -0.75 4.35 3.93 1o8rA4 LEU 70 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1o8rA4 LEU 70 HB3 0.02 0.08 0.11 -0.04 1.64 1.81 1o8rA4 LEU 70 HG 0.01 0.02 -0.05 -0.04 1.64 1.59 1o8rA4 LEU 70 HD13 0.02 -0.00 -0.38 -0.04 0.93 0.53 1o8rA4 LEU 70 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1o8rA4 GLN 71 H 0.03 0.34 -0.26 -0.55 8.47 8.03 1o8rA4 GLN 71 HA 0.03 -0.06 0.35 -0.75 4.36 3.92 1o8rA4 GLN 71 HB2 0.03 0.19 0.17 -0.04 2.15 2.49 1o8rA4 GLN 71 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1o8rA4 GLN 71 HG2 0.02 -0.35 0.15 -0.04 2.40 2.17 1o8rA4 GLN 71 HG3 0.02 0.28 0.20 -0.04 2.39 2.84 1o8rA4 GLN 71 HE21 0.01 -0.08 0.03 -0.04 6.97 6.89 1o8rA4 GLN 71 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1o8rA4 ARG 72 H 0.04 0.39 -0.22 -0.55 8.46 8.12 1o8rA4 ARG 72 HA 0.04 -0.03 0.39 -0.75 4.34 3.99 1o8rA4 ARG 72 HB2 0.07 0.11 0.23 -0.04 1.90 2.27 1o8rA4 ARG 72 HB3 0.07 -0.04 0.04 -0.04 1.80 1.82 1o8rA4 ARG 72 HG2 0.04 -0.06 0.04 -0.04 1.67 1.66 1o8rA4 ARG 72 HG3 0.04 0.21 0.13 -0.04 1.67 2.01 1o8rA4 ARG 72 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.22 1o8rA4 ARG 72 HD3 0.06 -0.03 0.00 -0.04 3.22 3.22 1o8rA4 LEU 73 H 0.07 0.58 0.04 -0.55 8.37 8.52 1o8rA4 LEU 73 HA 0.09 -0.03 0.33 -0.75 4.35 3.98 1o8rA4 LEU 73 HB2 0.06 0.08 0.15 -0.04 1.64 1.89 1o8rA4 LEU 73 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 1o8rA4 LEU 73 HG 0.10 0.29 0.07 -0.04 1.64 2.06 1o8rA4 LEU 73 HD13 0.10 -0.04 -0.09 -0.04 0.93 0.86 1o8rA4 LEU 73 HD23 0.18 -0.02 -0.02 -0.04 0.89 0.99 1o8rA4 GLU 74 H 0.05 0.68 -0.19 -0.55 8.60 8.59 1o8rA4 GLU 74 HA 0.05 -0.01 0.29 -0.75 4.29 3.87 1o8rA4 GLU 74 HB2 0.04 0.09 0.09 -0.04 2.09 2.27 1o8rA4 GLU 74 HB3 0.05 -0.04 -0.07 -0.04 1.99 1.89 1o8rA4 GLU 74 HG2 0.04 0.15 0.06 -0.04 2.34 2.56 1o8rA4 GLU 74 HG3 0.04 -0.08 -0.15 -0.04 2.34 2.11 1o8rA4 GLU 75 H 0.04 0.62 -0.06 -0.55 8.60 8.65 1o8rA4 GLU 75 HA 0.02 -0.06 0.42 -0.75 4.29 3.92 1o8rA4 GLU 75 HB2 0.02 0.05 0.18 -0.04 2.09 2.30 1o8rA4 GLU 75 HB3 0.03 0.07 0.26 -0.04 1.99 2.31 1o8rA4 GLU 75 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.25 1o8rA4 GLU 75 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.15 1o8rA4 ILE 76 H 0.05 0.57 -0.01 -0.55 8.25 8.31 1o8rA4 ILE 76 HA 0.04 -0.00 0.43 -0.75 4.18 3.89 1o8rA4 ILE 76 HB 0.07 0.10 0.11 -0.04 1.89 2.12 1o8rA4 ILE 76 HG12 0.06 0.20 0.04 -0.04 1.49 1.74 1o8rA4 ILE 76 HG13 0.08 -0.08 -0.02 -0.04 1.21 1.15 1o8rA4 ILE 76 HG23 0.06 -0.02 -0.03 -0.04 0.93 0.91 1o8rA4 ILE 76 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 1o8rA4 ALA 77 H 0.05 0.60 -0.20 -0.55 8.40 8.31 1o8rA4 ALA 77 HA 0.05 -0.13 0.40 -0.75 4.34 3.91 1o8rA4 ALA 77 HB3 0.06 0.06 0.16 -0.04 1.41 1.64 1o8rA4 GLU 78 H 0.05 0.43 -0.33 -0.55 8.60 8.20 1o8rA4 GLU 78 HA 0.07 -0.17 0.46 -0.75 4.29 3.89 1o8rA4 GLU 78 HB2 0.03 0.06 0.14 -0.04 2.09 2.28 1o8rA4 GLU 78 HB3 0.02 0.19 0.17 -0.04 1.99 2.32 1o8rA4 GLU 78 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1o8rA4 GLU 78 HG3 0.01 -0.20 -0.20 -0.04 2.34 1.92 1o8rA4 ASP 79 H 0.03 0.42 -0.19 -0.55 8.40 8.11 1o8rA4 ASP 79 HA 0.03 0.11 0.66 -0.75 4.63 4.68 1o8rA4 ASP 79 HB2 0.02 -0.14 -0.02 -0.04 2.71 2.52 1o8rA4 ASP 79 HB3 0.02 0.04 -0.11 -0.04 2.70 2.60 1o8rA4 PRO 80 HA 0.03 0.12 0.38 -0.51 4.44 4.46 1o8rA4 PRO 80 HB2 0.02 0.04 0.09 -0.04 2.28 2.39 1o8rA4 PRO 80 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1o8rA4 PRO 80 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1o8rA4 PRO 80 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1o8rA4 PRO 80 HD2 0.02 0.08 0.21 -0.04 3.68 3.94 1o8rA4 PRO 80 HD3 0.02 0.22 0.17 -0.04 3.65 4.03 1o8rA4 GLY 81 H 0.02 0.13 0.02 -0.55 8.43 8.05 1o8rA4 GLY 81 HA2 0.02 0.11 0.49 -0.51 4.01 4.12 1o8rA4 GLY 81 HA3 0.01 0.06 0.27 -0.51 4.01 3.85 1o8rA4 THR 82 H 0.02 0.20 0.16 -0.55 8.28 8.11 1o8rA4 THR 82 HA 0.03 0.14 0.47 -0.75 4.39 4.29 1o8rA4 THR 82 HB 0.08 -0.03 -0.09 -0.04 4.32 4.24 1o8rA4 THR 82 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.15 1o8rA4 CYS 83 H 0.07 0.23 -0.14 -0.55 8.50 8.10 1o8rA4 CYS 83 HA 0.07 -0.05 0.31 -0.75 4.58 4.16 1o8rA4 CYS 83 HB2 0.08 -0.04 0.04 -0.04 2.97 3.02 1o8rA4 CYS 83 HB3 0.05 0.16 0.03 -0.04 2.97 3.17 1o8rA4 GLU 84 H 0.04 0.19 -0.46 -0.55 8.60 7.82 1o8rA4 GLU 84 HA 0.02 0.10 0.31 -0.75 4.29 3.97 1o8rA4 GLU 84 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1o8rA4 GLU 84 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 1o8rA4 GLU 84 HG2 0.02 0.02 -0.13 -0.04 2.34 2.20 1o8rA4 GLU 84 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1o8rA4 ILE 85 H 0.03 0.13 -0.52 -0.55 8.25 7.33 1o8rA4 ILE 85 HA 0.02 0.17 0.68 -0.75 4.18 4.29 1o8rA4 ILE 85 HB 0.02 0.01 0.15 -0.04 1.89 2.02 1o8rA4 ILE 85 HG12 0.03 0.13 0.16 -0.04 1.49 1.78 1o8rA4 ILE 85 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.08 1o8rA4 ILE 85 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 1o8rA4 ILE 85 HD13 0.02 0.02 -0.00 -0.04 0.88 0.87 1o8rA4 CYS 86 H 0.03 0.46 -0.48 -0.55 8.50 7.96 1o8rA4 CYS 86 HA 0.02 0.10 0.40 -0.75 4.58 4.35 1o8rA4 CYS 86 HB2 0.01 -0.03 -0.70 -0.04 2.97 2.22 1o8rA4 CYS 86 HB3 0.01 -0.03 0.13 -0.04 2.97 3.04 1o8rA4 ALA 87 H 0.05 0.21 -0.67 -0.55 8.40 7.44 1o8rA4 ALA 87 HA 0.05 0.08 0.37 -0.75 4.34 4.09 1o8rA4 ALA 87 HB3 0.05 -0.03 0.07 -0.04 1.41 1.45 1o8rA4 TYR 88 H 0.12 0.14 -0.61 -0.55 8.29 7.38 1o8rA4 TYR 88 HA 0.00 0.23 0.75 -0.75 4.56 4.78 1o8rA4 TYR 88 HB2 0.00 0.05 -0.27 -0.04 3.06 2.81 1o8rA4 TYR 88 HB3 0.01 -0.12 -0.12 -0.04 2.98 2.71 1o8rA4 TYR 88 HD2 0.01 0.07 0.05 -0.04 7.15 7.23 1o8rA4 TYR 88 HE2 0.01 0.05 -0.00 -0.04 6.85 6.87 1o8rA4 ALA 89 H -1.28 0.16 0.09 -0.55 8.40 6.83 1o8rA4 ALA 89 HA -0.21 0.20 0.40 -0.75 4.34 3.98 1o8rA4 ALA 89 HB3 -0.41 0.01 0.07 -0.04 1.41 1.04 1o8rA4 ALA 90 H -0.19 -0.10 -0.75 -0.55 8.40 6.81 1o8rA4 ALA 90 HA 0.01 0.10 0.37 -0.75 4.34 4.07 1o8rA4 ALA 90 HB3 0.24 -0.02 -0.00 -0.04 1.41 1.59 1o8rA4 CYS 91 H 0.00 0.16 -0.21 -0.55 8.50 7.90 1o8rA4 CYS 91 HA 0.00 0.46 0.88 -0.75 4.58 5.17 1o8rA4 CYS 91 HB2 0.03 -0.20 0.28 -0.04 2.97 3.04 1o8rA4 CYS 91 HB3 0.01 0.01 0.07 -0.04 2.97 3.01 1o8rA4 THR 92 H -0.03 0.43 0.31 -0.55 8.28 8.44 1o8rA4 THR 92 HA -0.04 0.22 0.87 -0.75 4.39 4.68 1o8rA4 THR 92 HB -0.06 -0.04 0.08 -0.04 4.32 4.25 1o8rA4 THR 92 HG23 -0.07 0.04 -0.16 -0.04 1.22 0.98 1o8rA4 GLY 93 H -0.04 0.19 0.09 -0.55 8.43 8.13 1o8rA4 GLY 93 HA2 -0.02 0.15 0.66 -0.51 4.01 4.29 1o8rA4 GLY 93 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.81 1o8rA4 CYS 94 H -0.02 0.07 -0.83 -0.55 8.50 7.18 1o8rA4 CYS 94 HA -0.01 0.14 0.29 -0.75 4.58 4.25 1o8rA4 CYS 94 HB2 -0.00 0.02 -0.00 -0.04 2.97 2.94 1o8rA4 CYS 94 HB3 -0.00 0.07 -0.07 -0.04 2.97 2.93