============================================================================= 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 8 0.900 -7.573 59.748 48.390 -99.200 -91.000 PHE 23 1.000 20.759 54.656 43.421 -99.200 -91.000 PHE 25 1.000 12.715 56.317 40.871 -99.200 -91.000 TYR 32 0.840 -3.429 55.841 46.935 -99.200 -91.000 HIS 35 0.900 -0.255 45.142 48.660 -99.200 -91.000 TYR 55 0.840 12.548 56.594 34.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h64X1 GLU 3 HA -0.00 -0.09 0.19 -0.75 4.29 3.64 1h64X1 GLU 3 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 1h64X1 GLU 3 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1h64X1 GLU 3 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 1h64X1 GLU 3 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 1h64X1 ARG 4 H -0.01 0.08 0.10 -0.55 8.46 8.08 1h64X1 ARG 4 HA -0.01 0.17 0.43 -0.75 4.34 4.18 1h64X1 ARG 4 HB2 -0.01 0.02 0.17 -0.04 1.90 2.03 1h64X1 ARG 4 HB3 -0.01 -0.19 0.02 -0.04 1.80 1.57 1h64X1 ARG 4 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 1h64X1 ARG 4 HG3 -0.01 0.06 0.12 -0.04 1.67 1.79 1h64X1 ARG 4 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 1h64X1 ARG 4 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 1h64X1 PRO 5 HA -0.03 0.13 0.44 -0.51 4.44 4.47 1h64X1 PRO 5 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.29 1h64X1 PRO 5 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1h64X1 PRO 5 HG2 -0.01 0.06 0.11 -0.04 2.03 2.16 1h64X1 PRO 5 HG3 -0.01 0.11 0.14 -0.04 2.03 2.23 1h64X1 PRO 5 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 1h64X1 PRO 5 HD3 -0.01 0.20 0.26 -0.04 3.65 4.05 1h64X1 LEU 6 H -0.03 0.11 -0.24 -0.55 8.37 7.67 1h64X1 LEU 6 HA -0.11 0.11 0.43 -0.75 4.35 4.02 1h64X1 LEU 6 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 1h64X1 LEU 6 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 1h64X1 LEU 6 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 1h64X1 LEU 6 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1h64X1 LEU 6 HD23 0.04 0.00 -0.05 -0.04 0.89 0.85 1h64X1 ASP 7 H -0.02 0.27 -0.36 -0.55 8.40 7.74 1h64X1 ASP 7 HA 0.02 0.05 0.42 -0.75 4.63 4.37 1h64X1 ASP 7 HB2 -0.01 0.23 0.03 -0.04 2.71 2.92 1h64X1 ASP 7 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 1h64X1 VAL 8 H -0.02 0.48 -0.16 -0.55 8.24 7.98 1h64X1 VAL 8 HA -0.02 0.04 0.32 -0.75 4.13 3.72 1h64X1 VAL 8 HB -0.04 0.09 0.10 -0.04 2.12 2.23 1h64X1 VAL 8 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.80 1h64X1 VAL 8 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 1h64X1 ILE 9 H -0.10 0.42 -0.22 -0.55 8.25 7.80 1h64X1 ILE 9 HA -0.12 0.04 0.30 -0.75 4.18 3.65 1h64X1 ILE 9 HB -0.35 0.02 0.05 -0.04 1.89 1.57 1h64X1 ILE 9 HG12 -0.10 -0.04 -0.05 -0.04 1.49 1.25 1h64X1 ILE 9 HG13 -0.10 0.14 0.05 -0.04 1.21 1.25 1h64X1 ILE 9 HG23 -0.52 -0.02 -0.20 -0.04 0.93 0.15 1h64X1 ILE 9 HD13 -0.10 -0.03 -0.08 -0.04 0.88 0.64 1h64X1 HIS 10 H -0.08 0.43 -0.34 -0.55 8.41 7.88 1h64X1 HIS 10 HA -0.03 -0.01 0.34 -0.75 4.63 4.17 1h64X1 HIS 10 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 1h64X1 HIS 10 HB3 -0.01 0.11 0.14 -0.04 3.20 3.39 1h64X1 HIS 10 HD2 0.03 0.01 -0.12 -0.04 6.97 6.85 1h64X1 HIS 10 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.73 1h64X1 ARG 11 H -0.00 0.49 -0.20 -0.55 8.46 8.20 1h64X1 ARG 11 HA -0.11 0.02 0.46 -0.75 4.34 3.96 1h64X1 ARG 11 HB2 -0.02 0.12 0.05 -0.04 1.90 2.01 1h64X1 ARG 11 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.76 1h64X1 ARG 11 HG2 0.05 -0.08 0.01 -0.04 1.67 1.60 1h64X1 ARG 11 HG3 0.04 0.42 0.09 -0.04 1.67 2.18 1h64X1 ARG 11 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1h64X1 ARG 11 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.14 1h64X1 SER 12 H -0.07 0.27 -0.49 -0.55 8.46 7.62 1h64X1 SER 12 HA -0.03 0.08 0.50 -0.75 4.49 4.28 1h64X1 SER 12 HB2 -0.05 0.09 0.02 -0.04 3.95 3.98 1h64X1 SER 12 HB3 -0.02 -0.10 0.03 -0.04 3.93 3.80 1h64X1 LEU 13 H -0.09 0.30 -0.57 -0.55 8.37 7.46 1h64X1 LEU 13 HA 0.02 -0.00 0.32 -0.75 4.35 3.93 1h64X1 LEU 13 HB2 -0.12 0.10 0.05 -0.04 1.64 1.63 1h64X1 LEU 13 HB3 -0.02 -0.07 -0.00 -0.04 1.64 1.51 1h64X1 LEU 13 HG 0.08 0.08 0.02 -0.04 1.64 1.78 1h64X1 LEU 13 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1h64X1 LEU 13 HD23 0.15 -0.03 -0.25 -0.04 0.89 0.72 1h64X1 ASP 14 H 0.01 0.42 0.38 -0.55 8.40 8.66 1h64X1 ASP 14 HA 0.00 -0.06 0.34 -0.75 4.63 4.16 1h64X1 ASP 14 HB2 -0.00 -0.08 0.20 -0.04 2.71 2.79 1h64X1 ASP 14 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 1h64X1 LYS 15 H 0.00 0.33 -0.21 -0.55 8.42 7.98 1h64X1 LYS 15 HA 0.00 0.10 0.94 -0.75 4.32 4.61 1h64X1 LYS 15 HB2 -0.01 0.25 0.04 -0.04 1.87 2.10 1h64X1 LYS 15 HB3 -0.00 -0.15 0.12 -0.04 1.79 1.72 1h64X1 LYS 15 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.28 1h64X1 LYS 15 HG3 -0.02 0.44 -0.37 -0.04 1.46 1.47 1h64X1 LYS 15 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 1h64X1 LYS 15 HD3 -0.01 -0.13 0.01 -0.04 1.68 1.51 1h64X1 LYS 15 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.83 1h64X1 LYS 15 HE3 -0.02 0.15 0.03 -0.04 2.99 3.10 1h64X1 ASP 16 H 0.01 0.12 0.18 -0.55 8.40 8.16 1h64X1 ASP 16 HA 0.02 0.17 0.54 -0.75 4.63 4.61 1h64X1 ASP 16 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 1h64X1 ASP 16 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1h64X1 VAL 17 H 0.03 0.64 0.51 -0.55 8.24 8.87 1h64X1 VAL 17 HA 0.01 0.04 1.03 -0.75 4.13 4.47 1h64X1 VAL 17 HB 0.01 -0.04 -0.06 -0.04 2.12 1.98 1h64X1 VAL 17 HG13 0.00 0.03 -0.30 -0.04 0.97 0.66 1h64X1 VAL 17 HG23 0.02 0.01 -0.16 -0.04 0.95 0.79 1h64X1 LEU 18 H 0.02 0.79 0.38 -0.55 8.37 9.01 1h64X1 LEU 18 HA 0.06 0.24 1.06 -0.75 4.35 4.95 1h64X1 LEU 18 HB2 0.03 -0.01 0.02 -0.04 1.64 1.64 1h64X1 LEU 18 HB3 0.02 0.03 0.22 -0.04 1.64 1.88 1h64X1 LEU 18 HG 0.04 -0.05 -0.30 -0.04 1.64 1.29 1h64X1 LEU 18 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 1h64X1 LEU 18 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1h64X1 VAL 19 H 0.11 0.83 0.33 -0.55 8.24 8.96 1h64X1 VAL 19 HA 0.06 0.21 1.04 -0.75 4.13 4.69 1h64X1 VAL 19 HB 0.18 -0.07 0.18 -0.04 2.12 2.37 1h64X1 VAL 19 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.82 1h64X1 VAL 19 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 1h64X1 ILE 20 H 0.06 0.66 0.32 -0.55 8.25 8.74 1h64X1 ILE 20 HA 0.08 0.10 0.79 -0.75 4.18 4.39 1h64X1 ILE 20 HB 0.04 -0.10 0.19 -0.04 1.89 1.98 1h64X1 ILE 20 HG12 0.03 0.01 -0.08 -0.04 1.49 1.41 1h64X1 ILE 20 HG13 0.04 0.02 -0.11 -0.04 1.21 1.12 1h64X1 ILE 20 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 1h64X1 ILE 20 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 1h64X1 LEU 21 H 0.10 0.61 0.34 -0.55 8.37 8.88 1h64X1 LEU 21 HA 0.08 0.23 0.93 -0.75 4.35 4.83 1h64X1 LEU 21 HB2 0.15 -0.08 0.01 -0.04 1.64 1.68 1h64X1 LEU 21 HB3 0.08 -0.00 0.11 -0.04 1.64 1.79 1h64X1 LEU 21 HG 0.23 0.05 -0.19 -0.04 1.64 1.69 1h64X1 LEU 21 HD13 0.25 -0.03 -0.16 -0.04 0.93 0.95 1h64X1 LEU 21 HD23 0.17 0.01 -0.19 -0.04 0.89 0.84 1h64X1 LYS 22 H 0.05 0.43 0.23 -0.55 8.42 8.57 1h64X1 LYS 22 HA 0.05 0.10 0.37 -0.75 4.32 4.08 1h64X1 LYS 22 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 1h64X1 LYS 22 HB3 0.03 0.00 0.15 -0.04 1.79 1.93 1h64X1 LYS 22 HG2 0.03 0.00 -0.06 -0.04 1.46 1.39 1h64X1 LYS 22 HG3 0.03 0.21 -0.05 -0.04 1.46 1.61 1h64X1 LYS 22 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 1h64X1 LYS 22 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 1h64X1 LYS 22 HE2 0.02 0.02 -0.10 -0.04 2.99 2.88 1h64X1 LYS 22 HE3 0.01 0.01 -0.13 -0.04 2.99 2.84 1h64X1 LYS 23 H 0.13 0.00 -0.50 -0.55 8.42 7.50 1h64X1 LYS 23 HA 0.12 0.33 1.07 -0.75 4.32 5.08 1h64X1 LYS 23 HB2 0.10 -0.06 0.05 -0.04 1.87 1.92 1h64X1 LYS 23 HB3 0.38 0.01 0.22 -0.04 1.79 2.36 1h64X1 LYS 23 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1h64X1 LYS 23 HG3 0.08 0.06 0.03 -0.04 1.46 1.60 1h64X1 LYS 23 HD2 0.05 0.13 -0.98 -0.04 1.69 0.85 1h64X1 LYS 23 HD3 0.01 -0.06 -0.17 -0.04 1.68 1.42 1h64X1 LYS 23 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1h64X1 LYS 23 HE3 0.03 0.04 -0.04 -0.04 2.99 2.97 1h64X1 GLY 24 H 0.11 0.38 -0.04 -0.55 8.43 8.34 1h64X1 GLY 24 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1h64X1 GLY 24 HA3 -0.04 0.13 0.69 -0.51 4.01 4.29 1h64X1 PHE 25 H 0.53 -0.05 -0.51 -0.55 8.34 7.76 1h64X1 PHE 25 HA -0.08 0.19 0.70 -0.75 4.62 4.68 1h64X1 PHE 25 HB2 -0.04 -0.11 0.01 -0.04 3.15 2.96 1h64X1 PHE 25 HB3 -0.17 0.04 0.14 -0.04 3.06 3.03 1h64X1 PHE 25 HD2 -0.05 -0.08 -0.13 -0.04 7.28 6.98 1h64X1 PHE 25 HE2 -0.01 0.04 0.02 -0.04 7.38 7.39 1h64X1 PHE 25 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 1h64X1 GLU 26 H -0.10 0.50 0.45 -0.55 8.60 8.90 1h64X1 GLU 26 HA 0.06 0.15 0.70 -0.75 4.29 4.45 1h64X1 GLU 26 HB2 0.04 0.02 -0.00 -0.04 2.09 2.11 1h64X1 GLU 26 HB3 0.02 0.08 -0.12 -0.04 1.99 1.94 1h64X1 GLU 26 HG2 -0.05 0.03 -0.12 -0.04 2.34 2.16 1h64X1 GLU 26 HG3 -0.03 -0.05 -0.22 -0.04 2.34 2.00 1h64X1 PHE 27 H 0.21 0.62 0.36 -0.55 8.34 8.98 1h64X1 PHE 27 HA 0.07 0.30 1.09 -0.75 4.62 5.32 1h64X1 PHE 27 HB2 0.02 -0.02 0.06 -0.04 3.15 3.16 1h64X1 PHE 27 HB3 0.02 0.01 -0.08 -0.04 3.06 2.97 1h64X1 PHE 27 HD2 0.03 0.03 -0.20 -0.04 7.28 7.10 1h64X1 PHE 27 HE2 -0.09 -0.01 -0.13 -0.04 7.38 7.11 1h64X1 PHE 27 HZ -0.06 0.00 -0.09 -0.04 7.32 7.13 1h64X1 ARG 28 H 0.18 0.49 0.37 -0.55 8.46 8.94 1h64X1 ARG 28 HA 0.09 0.37 1.16 -0.75 4.34 5.21 1h64X1 ARG 28 HB2 0.07 -0.01 0.13 -0.04 1.90 2.05 1h64X1 ARG 28 HB3 0.06 0.03 0.03 -0.04 1.80 1.87 1h64X1 ARG 28 HG2 0.05 0.08 0.10 -0.04 1.67 1.86 1h64X1 ARG 28 HG3 0.04 -0.05 -0.13 -0.04 1.67 1.49 1h64X1 ARG 28 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1h64X1 ARG 28 HD3 0.03 0.01 -0.03 -0.04 3.22 3.18 1h64X1 GLY 29 H 0.06 0.51 0.40 -0.55 8.43 8.85 1h64X1 GLY 29 HA2 0.06 0.23 0.44 -0.51 4.01 4.23 1h64X1 GLY 29 HA3 0.07 -0.00 0.32 -0.51 4.01 3.88 1h64X1 ARG 30 H 0.04 0.53 0.22 -0.55 8.46 8.69 1h64X1 ARG 30 HA 0.02 0.27 0.57 -0.75 4.34 4.45 1h64X1 ARG 30 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.86 1h64X1 ARG 30 HB3 0.02 -0.07 0.12 -0.04 1.80 1.82 1h64X1 ARG 30 HG2 0.01 0.00 -0.32 -0.04 1.67 1.33 1h64X1 ARG 30 HG3 0.01 0.04 -0.41 -0.04 1.67 1.27 1h64X1 ARG 30 HD2 0.01 0.07 -0.10 -0.04 3.22 3.15 1h64X1 ARG 30 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1h64X1 LEU 31 H 0.02 0.95 0.37 -0.55 8.37 9.17 1h64X1 LEU 31 HA 0.03 0.07 0.63 -0.75 4.35 4.32 1h64X1 LEU 31 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 1h64X1 LEU 31 HB3 0.01 0.24 0.10 -0.04 1.64 1.95 1h64X1 LEU 31 HG 0.08 -0.10 -0.28 -0.04 1.64 1.30 1h64X1 LEU 31 HD13 0.06 0.03 0.05 -0.04 0.93 1.02 1h64X1 LEU 31 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 1h64X1 ILE 32 H 0.03 0.53 0.45 -0.55 8.25 8.71 1h64X1 ILE 32 HA 0.03 0.11 1.06 -0.75 4.18 4.62 1h64X1 ILE 32 HB 0.01 -0.02 0.11 -0.04 1.89 1.94 1h64X1 ILE 32 HG12 0.01 0.17 -0.14 -0.04 1.49 1.49 1h64X1 ILE 32 HG13 0.01 -0.04 -0.27 -0.04 1.21 0.88 1h64X1 ILE 32 HG23 0.01 0.04 -0.21 -0.04 0.93 0.73 1h64X1 ILE 32 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.66 1h64X1 GLY 33 H 0.07 0.26 0.33 -0.55 8.43 8.54 1h64X1 GLY 33 HA2 -0.01 0.16 0.55 -0.51 4.01 4.21 1h64X1 GLY 33 HA3 -0.01 0.01 0.33 -0.51 4.01 3.84 1h64X1 TYR 34 H -0.21 0.36 0.23 -0.55 8.29 8.11 1h64X1 TYR 34 HA 0.00 0.21 0.52 -0.75 4.56 4.53 1h64X1 TYR 34 HB2 0.01 0.04 0.14 -0.04 3.06 3.21 1h64X1 TYR 34 HB3 0.01 0.16 -0.07 -0.04 2.98 3.03 1h64X1 TYR 34 HD2 0.02 0.05 -0.37 -0.04 7.15 6.81 1h64X1 TYR 34 HE2 0.08 0.01 -0.15 -0.04 6.85 6.76 1h64X1 ASP 35 H 0.19 0.34 0.27 -0.55 8.40 8.65 1h64X1 ASP 35 HA -0.06 0.27 0.79 -0.75 4.63 4.88 1h64X1 ASP 35 HB2 0.01 -0.06 0.21 -0.04 2.71 2.83 1h64X1 ASP 35 HB3 0.00 0.13 -0.04 -0.04 2.70 2.75 1h64X1 ILE 36 H -0.08 0.20 0.16 -0.55 8.25 7.99 1h64X1 ILE 36 HA 0.01 0.16 0.42 -0.75 4.18 4.01 1h64X1 ILE 36 HB -0.34 0.01 0.06 -0.04 1.89 1.58 1h64X1 ILE 36 HG12 -0.08 -0.05 0.13 -0.04 1.49 1.45 1h64X1 ILE 36 HG13 -0.08 0.06 0.05 -0.04 1.21 1.20 1h64X1 ILE 36 HG23 -0.09 0.02 0.08 -0.04 0.93 0.90 1h64X1 ILE 36 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 1h64X1 HIS 37 H -0.06 -0.01 -0.34 -0.55 8.41 7.45 1h64X1 HIS 37 HA 0.02 0.23 0.58 -0.75 4.63 4.70 1h64X1 HIS 37 HB2 0.01 -0.10 0.00 -0.04 3.26 3.13 1h64X1 HIS 37 HB3 0.01 0.04 0.10 -0.04 3.20 3.31 1h64X1 HIS 37 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 1h64X1 HIS 37 HE1 0.00 0.05 -0.03 -0.04 7.75 7.73 1h64X1 LEU 38 H 0.08 0.35 -0.39 -0.55 8.37 7.86 1h64X1 LEU 38 HA 0.06 0.11 0.25 -0.75 4.35 4.01 1h64X1 LEU 38 HB2 0.04 0.27 0.10 -0.04 1.64 2.02 1h64X1 LEU 38 HB3 0.02 -0.01 0.17 -0.04 1.64 1.78 1h64X1 LEU 38 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 1h64X1 LEU 38 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 1h64X1 LEU 38 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1h64X1 ASN 39 H 0.11 -0.10 -0.15 -0.55 8.53 7.83 1h64X1 ASN 39 HA 0.02 0.12 0.72 -0.75 4.76 4.87 1h64X1 ASN 39 HB2 0.06 -0.10 0.02 -0.04 2.88 2.82 1h64X1 ASN 39 HB3 0.01 0.13 -0.04 -0.04 2.79 2.85 1h64X1 ASN 39 HD21 0.01 0.06 -0.02 -0.04 7.03 7.04 1h64X1 ASN 39 HD22 0.10 -0.02 -0.03 -0.04 7.74 7.75 1h64X1 VAL 40 H -0.01 0.56 0.28 -0.55 8.24 8.53 1h64X1 VAL 40 HA 0.08 0.22 1.01 -0.75 4.13 4.69 1h64X1 VAL 40 HB 0.03 0.06 0.02 -0.04 2.12 2.19 1h64X1 VAL 40 HG13 0.04 0.03 -0.29 -0.04 0.97 0.72 1h64X1 VAL 40 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 1h64X1 VAL 41 H 0.04 0.56 0.19 -0.55 8.24 8.47 1h64X1 VAL 41 HA -0.04 0.28 1.02 -0.75 4.13 4.63 1h64X1 VAL 41 HB 0.01 -0.08 0.03 -0.04 2.12 2.03 1h64X1 VAL 41 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.69 1h64X1 VAL 41 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 1h64X1 LEU 42 H -0.06 0.61 0.29 -0.55 8.37 8.66 1h64X1 LEU 42 HA 0.01 0.37 1.02 -0.75 4.35 5.00 1h64X1 LEU 42 HB2 -0.04 -0.07 -0.06 -0.04 1.64 1.43 1h64X1 LEU 42 HB3 0.02 0.04 -0.17 -0.04 1.64 1.49 1h64X1 LEU 42 HG -0.05 -0.05 -0.37 -0.04 1.64 1.13 1h64X1 LEU 42 HD13 0.02 -0.01 -0.32 -0.04 0.93 0.58 1h64X1 LEU 42 HD23 0.02 0.04 -0.37 -0.04 0.89 0.53 1h64X1 ALA 43 H 0.02 0.52 0.28 -0.55 8.40 8.68 1h64X1 ALA 43 HA 0.03 0.24 1.01 -0.75 4.34 4.87 1h64X1 ALA 43 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1h64X1 ASP 44 H 0.05 0.55 0.35 -0.55 8.40 8.80 1h64X1 ASP 44 HA 0.05 0.02 0.43 -0.75 4.63 4.38 1h64X1 ASP 44 HB2 0.03 0.05 -0.09 -0.04 2.71 2.67 1h64X1 ASP 44 HB3 0.04 -0.01 0.25 -0.04 2.70 2.94 1h64X1 ALA 45 H 0.12 0.44 -0.06 -0.55 8.40 8.36 1h64X1 ALA 45 HA 0.12 0.42 1.01 -0.75 4.34 5.14 1h64X1 ALA 45 HB3 0.16 -0.06 -0.19 -0.04 1.41 1.28 1h64X1 GLU 46 H 0.21 0.48 0.35 -0.55 8.60 9.10 1h64X1 GLU 46 HA 0.19 0.18 1.04 -0.75 4.29 4.95 1h64X1 GLU 46 HB2 0.05 0.02 0.02 -0.04 2.09 2.15 1h64X1 GLU 46 HB3 0.07 0.03 -0.05 -0.04 1.99 1.99 1h64X1 GLU 46 HG2 0.09 0.14 0.12 -0.04 2.34 2.64 1h64X1 GLU 46 HG3 0.06 -0.09 0.05 -0.04 2.34 2.33 1h64X1 MET 47 H 0.22 0.62 0.33 -0.55 8.47 9.09 1h64X1 MET 47 HA -0.36 0.20 0.86 -0.75 4.52 4.47 1h64X1 MET 47 HB2 0.39 -0.01 0.07 -0.04 2.15 2.55 1h64X1 MET 47 HB3 0.11 -0.15 0.19 -0.04 2.03 2.14 1h64X1 MET 47 HG2 -0.11 0.02 -0.14 -0.04 2.63 2.36 1h64X1 MET 47 HG3 -0.79 0.04 0.06 -0.04 2.56 1.82 1h64X1 MET 47 HE3 0.22 0.01 -0.08 -0.04 2.10 2.21 1h64X1 ILE 48 H -0.22 0.89 0.48 -0.55 8.25 8.84 1h64X1 ILE 48 HA -0.06 0.30 1.12 -0.75 4.18 4.79 1h64X1 ILE 48 HB -0.06 -0.03 -0.03 -0.04 1.89 1.73 1h64X1 ILE 48 HG12 -0.02 0.00 -0.37 -0.04 1.49 1.07 1h64X1 ILE 48 HG13 -0.01 0.04 -0.45 -0.04 1.21 0.74 1h64X1 ILE 48 HG23 -0.05 -0.01 -0.35 -0.04 0.93 0.48 1h64X1 ILE 48 HD13 0.00 0.00 -0.19 -0.04 0.88 0.65 1h64X1 GLN 49 H -0.09 0.68 0.29 -0.55 8.47 8.80 1h64X1 GLN 49 HA -0.31 0.16 0.91 -0.75 4.36 4.37 1h64X1 GLN 49 HB2 -0.25 0.01 -0.06 -0.04 2.15 1.80 1h64X1 GLN 49 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 1h64X1 GLN 49 HG2 -0.27 0.00 -0.04 -0.04 2.40 2.05 1h64X1 GLN 49 HG3 -0.23 0.01 -0.24 -0.04 2.39 1.89 1h64X1 GLN 49 HE21 -1.17 0.08 -0.00 -0.04 6.97 5.84 1h64X1 GLN 49 HE22 -0.74 -0.02 -0.02 -0.04 7.69 6.87 1h64X1 ASP 50 H -0.22 0.32 0.08 -0.55 8.40 8.04 1h64X1 ASP 50 HA -0.12 0.07 0.34 -0.75 4.63 4.18 1h64X1 ASP 50 HB2 -0.16 -0.05 -0.23 -0.04 2.71 2.23 1h64X1 ASP 50 HB3 -0.10 0.12 0.11 -0.04 2.70 2.80 1h64X1 GLY 51 H -0.09 -0.05 -0.77 -0.55 8.43 6.98 1h64X1 GLY 51 HA2 -0.04 -0.00 0.20 -0.51 4.01 3.65 1h64X1 GLY 51 HA3 -0.04 0.24 0.88 -0.51 4.01 4.58 1h64X1 GLU 52 H -0.06 0.35 0.01 -0.55 8.60 8.35 1h64X1 GLU 52 HA -0.03 0.24 0.99 -0.75 4.29 4.74 1h64X1 GLU 52 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.04 1h64X1 GLU 52 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 1h64X1 GLU 52 HG2 -0.02 0.06 -0.11 -0.04 2.34 2.22 1h64X1 GLU 52 HG3 -0.03 -0.02 -0.30 -0.04 2.34 1.95 1h64X1 VAL 53 H -0.02 0.16 0.13 -0.55 8.24 7.97 1h64X1 VAL 53 HA -0.02 0.21 0.69 -0.75 4.13 4.26 1h64X1 VAL 53 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 1h64X1 VAL 53 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 1h64X1 VAL 53 HG23 0.00 0.00 -0.02 -0.04 0.95 0.89 1h64X1 VAL 54 H -0.01 0.59 0.41 -0.55 8.24 8.68 1h64X1 VAL 54 HA -0.01 0.17 0.79 -0.75 4.13 4.32 1h64X1 VAL 54 HB 0.02 -0.02 0.02 -0.04 2.12 2.11 1h64X1 VAL 54 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 1h64X1 VAL 54 HG23 0.03 0.03 -0.11 -0.04 0.95 0.87 1h64X1 LYS 55 H 0.01 0.29 0.27 -0.55 8.42 8.43 1h64X1 LYS 55 HA -0.10 0.17 0.61 -0.75 4.32 4.23 1h64X1 LYS 55 HB2 0.03 -0.10 -0.03 -0.04 1.87 1.73 1h64X1 LYS 55 HB3 -0.43 0.05 0.04 -0.04 1.79 1.40 1h64X1 LYS 55 HG2 -0.06 0.13 0.16 -0.04 1.46 1.65 1h64X1 LYS 55 HG3 0.02 -0.04 -0.41 -0.04 1.46 0.98 1h64X1 LYS 55 HD2 -0.05 0.00 0.00 -0.04 1.69 1.60 1h64X1 LYS 55 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1h64X1 LYS 55 HE2 0.13 -0.00 -0.07 -0.04 2.99 3.01 1h64X1 LYS 55 HE3 0.30 -0.05 -0.07 -0.04 2.99 3.13 1h64X1 ARG 56 H -0.28 0.24 0.20 -0.55 8.46 8.07 1h64X1 ARG 56 HA -0.02 0.24 1.15 -0.75 4.34 4.96 1h64X1 ARG 56 HB2 -0.08 -0.05 0.06 -0.04 1.90 1.79 1h64X1 ARG 56 HB3 -0.02 0.08 0.02 -0.04 1.80 1.85 1h64X1 ARG 56 HG2 0.00 0.07 -0.07 -0.04 1.67 1.63 1h64X1 ARG 56 HG3 -0.04 -0.09 -0.29 -0.04 1.67 1.21 1h64X1 ARG 56 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.08 1h64X1 ARG 56 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.14 1h64X1 TYR 57 H 0.20 0.93 0.23 -0.55 8.29 9.10 1h64X1 TYR 57 HA 0.04 0.17 0.93 -0.75 4.56 4.94 1h64X1 TYR 57 HB2 0.05 -0.05 -0.20 -0.04 3.06 2.82 1h64X1 TYR 57 HB3 0.03 0.04 -0.09 -0.04 2.98 2.92 1h64X1 TYR 57 HD2 0.10 0.02 -0.23 -0.04 7.15 7.00 1h64X1 TYR 57 HE2 0.17 -0.02 -0.13 -0.04 6.85 6.83 1h64X1 GLY 58 H 0.11 0.19 0.17 -0.55 8.43 8.35 1h64X1 GLY 58 HA2 0.06 0.07 0.61 -0.51 4.01 4.23 1h64X1 GLY 58 HA3 0.05 0.08 0.39 -0.51 4.01 4.02 1h64X1 LYS 59 H 0.09 0.19 0.03 -0.55 8.42 8.17 1h64X1 LYS 59 HA 0.03 0.34 0.84 -0.75 4.32 4.77 1h64X1 LYS 59 HB2 0.03 -0.04 -0.23 -0.04 1.87 1.58 1h64X1 LYS 59 HB3 0.02 -0.03 -0.02 -0.04 1.79 1.72 1h64X1 LYS 59 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.25 1h64X1 LYS 59 HG3 0.01 0.08 0.00 -0.04 1.46 1.51 1h64X1 LYS 59 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1h64X1 LYS 59 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1h64X1 LYS 59 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.85 1h64X1 LYS 59 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1h64X1 ILE 60 H -0.04 0.70 0.26 -0.55 8.25 8.62 1h64X1 ILE 60 HA -0.10 0.13 0.82 -0.75 4.18 4.28 1h64X1 ILE 60 HB -0.26 0.00 -0.27 -0.04 1.89 1.32 1h64X1 ILE 60 HG12 -0.41 0.00 -0.49 -0.04 1.49 0.55 1h64X1 ILE 60 HG13 -0.29 0.00 0.00 -0.04 1.21 0.88 1h64X1 ILE 60 HG23 -0.22 0.00 -0.14 -0.04 0.93 0.54 1h64X1 ILE 60 HD13 -0.86 -0.01 -0.14 -0.04 0.88 -0.16 1h64X1 VAL 61 H -0.12 0.19 0.11 -0.55 8.24 7.88 1h64X1 VAL 61 HA -0.08 0.23 0.86 -0.75 4.13 4.39 1h64X1 VAL 61 HB -0.07 -0.01 0.11 -0.04 2.12 2.10 1h64X1 VAL 61 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.67 1h64X1 VAL 61 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 1h64X1 ILE 62 H -0.12 0.84 0.32 -0.55 8.25 8.74 1h64X1 ILE 62 HA -0.20 0.13 0.87 -0.75 4.18 4.23 1h64X1 ILE 62 HB -0.14 -0.01 0.05 -0.04 1.89 1.74 1h64X1 ILE 62 HG12 -0.68 0.01 -0.22 -0.04 1.49 0.56 1h64X1 ILE 62 HG13 -0.36 0.01 -0.36 -0.04 1.21 0.46 1h64X1 ILE 62 HG23 -0.14 0.02 -0.21 -0.04 0.93 0.55 1h64X1 ILE 62 HD13 -0.51 0.00 -0.17 -0.04 0.88 0.17 1h64X1 ARG 63 H -0.08 0.18 0.10 -0.55 8.46 8.10 1h64X1 ARG 63 HA -0.02 0.03 0.58 -0.75 4.34 4.17 1h64X1 ARG 63 HB2 -0.04 0.03 0.13 -0.04 1.90 1.98 1h64X1 ARG 63 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 1h64X1 ARG 63 HG2 -0.04 -0.00 -0.04 -0.04 1.67 1.55 1h64X1 ARG 63 HG3 -0.05 0.04 -0.03 -0.04 1.67 1.59 1h64X1 ARG 63 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.15 1h64X1 ARG 63 HD3 -0.04 0.02 0.00 -0.04 3.22 3.17 1h64X1 GLY 64 H 0.02 0.07 0.04 -0.55 8.43 8.01 1h64X1 GLY 64 HA2 0.01 0.15 0.31 -0.51 4.01 3.97 1h64X1 GLY 64 HA3 0.03 0.20 0.07 -0.51 4.01 3.81 1h64X1 ASP 65 H -0.00 -0.02 -0.31 -0.55 8.40 7.52 1h64X1 ASP 65 HA 0.01 0.16 0.36 -0.75 4.63 4.40 1h64X1 ASP 65 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 1h64X1 ASP 65 HB3 -0.01 -0.04 -0.03 -0.04 2.70 2.58 1h64X1 ASN 66 H -0.00 0.27 -0.36 -0.55 8.53 7.90 1h64X1 ASN 66 HA 0.01 0.18 0.75 -0.75 4.76 4.95 1h64X1 ASN 66 HB2 0.01 0.06 -0.00 -0.04 2.88 2.90 1h64X1 ASN 66 HB3 0.01 -0.08 0.13 -0.04 2.79 2.81 1h64X1 ASN 66 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.92 1h64X1 ASN 66 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 1h64X1 VAL 67 H 0.02 0.42 -0.33 -0.55 8.24 7.79 1h64X1 VAL 67 HA 0.04 0.06 0.72 -0.75 4.13 4.20 1h64X1 VAL 67 HB 0.02 0.20 0.11 -0.04 2.12 2.41 1h64X1 VAL 67 HG13 0.03 0.00 -0.29 -0.04 0.97 0.67 1h64X1 VAL 67 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 1h64X1 LEU 68 H 0.04 0.61 0.36 -0.55 8.37 8.83 1h64X1 LEU 68 HA 0.02 0.12 0.67 -0.75 4.35 4.41 1h64X1 LEU 68 HB2 0.03 -0.06 -0.14 -0.04 1.64 1.43 1h64X1 LEU 68 HB3 0.04 0.05 -0.11 -0.04 1.64 1.58 1h64X1 LEU 68 HG 0.02 0.01 -0.37 -0.04 1.64 1.25 1h64X1 LEU 68 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1h64X1 LEU 68 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1h64X1 ALA 69 H 0.03 0.35 0.27 -0.55 8.40 8.50 1h64X1 ALA 69 HA 0.01 0.13 0.55 -0.75 4.34 4.28 1h64X1 ALA 69 HB3 0.02 0.03 -0.07 -0.04 1.41 1.35 1h64X1 ILE 70 H 0.01 0.29 0.19 -0.55 8.25 8.19 1h64X1 ILE 70 HA 0.02 0.23 1.01 -0.75 4.18 4.69 1h64X1 ILE 70 HB -0.01 -0.01 0.06 -0.04 1.89 1.89 1h64X1 ILE 70 HG12 0.02 0.00 -0.08 -0.04 1.49 1.39 1h64X1 ILE 70 HG13 0.01 -0.06 -0.32 -0.04 1.21 0.79 1h64X1 ILE 70 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1h64X1 ILE 70 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.75 1h64X1 SER 71 H 0.02 0.51 0.27 -0.55 8.46 8.72 1h64X1 SER 71 HA 0.00 0.26 0.92 -0.75 4.49 4.92 1h64X1 SER 71 HB2 0.01 0.01 -0.16 -0.04 3.95 3.77 1h64X1 SER 71 HB3 0.01 -0.06 0.06 -0.04 3.93 3.91 1h64X1 PRO 72 HA 0.00 0.16 0.75 -0.51 4.44 4.84 1h64X1 PRO 72 HB2 -0.01 0.04 0.09 -0.04 2.28 2.37 1h64X1 PRO 72 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1h64X1 PRO 72 HG2 -0.00 0.04 0.20 -0.04 2.03 2.22 1h64X1 PRO 72 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 1h64X1 PRO 72 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 1h64X1 PRO 72 HD3 -0.01 0.12 0.05 -0.04 3.65 3.77 1h64X1 THR 73 H 0.01 0.20 0.10 -0.55 8.28 8.04 1h64X1 THR 73 HA 0.01 0.08 0.10 -0.75 4.39 3.82 1h64X1 THR 73 HB 0.01 0.00 0.00 -0.04 4.32 4.30 1h64X1 THR 73 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11