============================================================================= 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. HIS 16 0.900 -13.218 -34.025 9.176 -99.200 -91.000 TYR 46 0.840 -9.944 -9.590 -3.666 -99.200 -91.000 HIS 48 0.900 -13.546 -0.422 1.276 -99.200 -91.000 PHE 52 1.000 -4.477 -0.577 -4.811 -99.200 -91.000 TYR 66 0.840 -0.231 -3.433 -8.629 -99.200 -91.000 PHE 67 1.000 6.535 -0.453 -8.142 -99.200 -91.000 PHE 68 1.000 0.712 -6.230 -3.796 -99.200 -91.000 TYR 74 0.840 5.675 0.939 0.930 -99.200 -91.000 HIS 78 0.900 7.733 7.166 -0.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x64A8 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 1x64A8 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 1x64A8 SER 2 H 0.00 0.17 0.15 -0.55 8.46 8.23 1x64A8 SER 2 HA 0.00 0.19 0.83 -0.75 4.49 4.76 1x64A8 SER 2 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 1x64A8 SER 2 HB3 0.00 0.07 -0.11 -0.04 3.93 3.85 1x64A8 SER 3 H 0.00 0.26 0.18 -0.55 8.46 8.35 1x64A8 SER 3 HA 0.00 0.14 0.76 -0.75 4.49 4.64 1x64A8 SER 3 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1x64A8 SER 3 HB3 0.00 0.05 -0.24 -0.04 3.93 3.70 1x64A8 GLY 4 H 0.00 0.20 0.07 -0.55 8.43 8.16 1x64A8 GLY 4 HA2 0.00 0.03 0.50 -0.51 4.01 4.03 1x64A8 GLY 4 HA3 0.00 0.07 0.36 -0.51 4.01 3.93 1x64A8 SER 5 H 0.00 0.25 0.20 -0.55 8.46 8.36 1x64A8 SER 5 HA 0.00 0.18 0.77 -0.75 4.49 4.68 1x64A8 SER 5 HB2 0.00 -0.03 -0.20 -0.04 3.95 3.68 1x64A8 SER 5 HB3 0.00 0.00 -0.05 -0.04 3.93 3.84 1x64A8 SER 6 H 0.00 0.30 0.23 -0.55 8.46 8.44 1x64A8 SER 6 HA 0.00 0.11 0.57 -0.75 4.49 4.41 1x64A8 SER 6 HB2 0.00 -0.00 -0.12 -0.04 3.95 3.79 1x64A8 SER 6 HB3 0.00 -0.06 0.06 -0.04 3.93 3.89 1x64A8 GLY 7 H 0.00 0.10 0.07 -0.55 8.43 8.06 1x64A8 GLY 7 HA2 0.00 0.10 0.37 -0.51 4.01 3.96 1x64A8 GLY 7 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 1x64A8 VAL 8 H 0.00 0.08 0.16 -0.55 8.24 7.94 1x64A8 VAL 8 HA 0.00 0.10 0.73 -0.75 4.13 4.20 1x64A8 VAL 8 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 1x64A8 VAL 8 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1x64A8 VAL 8 HG23 0.00 0.06 0.06 -0.04 0.95 1.03 1x64A8 ARG 9 H -0.00 0.04 0.17 -0.55 8.46 8.12 1x64A8 ARG 9 HA -0.00 0.10 0.39 -0.75 4.34 4.08 1x64A8 ARG 9 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.97 1x64A8 ARG 9 HB3 -0.00 0.01 0.13 -0.04 1.80 1.90 1x64A8 ARG 9 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 1x64A8 ARG 9 HG3 -0.00 -0.08 0.05 -0.04 1.67 1.60 1x64A8 ARG 9 HD2 -0.00 0.07 -0.71 -0.04 3.22 2.53 1x64A8 ARG 9 HD3 -0.00 0.01 -0.16 -0.04 3.22 3.03 1x64A8 ALA 10 H -0.00 0.19 0.16 -0.55 8.40 8.21 1x64A8 ALA 10 HA -0.00 0.10 0.62 -0.75 4.34 4.31 1x64A8 ALA 10 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.36 1x64A8 PRO 11 HA -0.00 0.06 0.44 -0.51 4.44 4.43 1x64A8 PRO 11 HB2 0.00 0.06 0.02 -0.04 2.28 2.31 1x64A8 PRO 11 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1x64A8 PRO 11 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 1x64A8 PRO 11 HG3 0.00 0.04 0.05 -0.04 2.03 2.07 1x64A8 PRO 11 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 1x64A8 PRO 11 HD3 0.00 0.12 0.12 -0.04 3.65 3.85 1x64A8 VAL 12 H -0.00 0.19 0.20 -0.55 8.24 8.07 1x64A8 VAL 12 HA -0.00 0.15 0.83 -0.75 4.13 4.35 1x64A8 VAL 12 HB -0.01 0.05 0.07 -0.04 2.12 2.20 1x64A8 VAL 12 HG13 -0.01 0.05 -0.28 -0.04 0.97 0.70 1x64A8 VAL 12 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1x64A8 THR 13 H -0.00 0.14 0.15 -0.55 8.28 8.02 1x64A8 THR 13 HA 0.00 0.17 0.79 -0.75 4.39 4.60 1x64A8 THR 13 HB 0.01 -0.01 0.03 -0.04 4.32 4.30 1x64A8 THR 13 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 1x64A8 LYS 14 H 0.01 0.20 0.09 -0.55 8.42 8.17 1x64A8 LYS 14 HA -0.01 0.12 0.74 -0.75 4.32 4.41 1x64A8 LYS 14 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.83 1x64A8 LYS 14 HB3 -0.08 0.00 -0.04 -0.04 1.79 1.63 1x64A8 LYS 14 HG2 -0.03 0.14 -0.38 -0.04 1.46 1.15 1x64A8 LYS 14 HG3 -0.06 -0.02 -0.09 -0.04 1.46 1.24 1x64A8 LYS 14 HD2 -0.06 -0.01 0.10 -0.04 1.69 1.69 1x64A8 LYS 14 HD3 -0.06 -0.00 -0.00 -0.04 1.68 1.58 1x64A8 LYS 14 HE2 -0.15 -0.01 -0.04 -0.04 2.99 2.74 1x64A8 LYS 14 HE3 -0.26 -0.02 -0.10 -0.04 2.99 2.57 1x64A8 VAL 15 H 0.02 0.20 0.06 -0.55 8.24 7.97 1x64A8 VAL 15 HA 0.09 0.20 0.99 -0.75 4.13 4.65 1x64A8 VAL 15 HB 0.03 -0.01 0.13 -0.04 2.12 2.23 1x64A8 VAL 15 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 1x64A8 VAL 15 HG23 0.02 0.00 -0.12 -0.04 0.95 0.82 1x64A8 HIS 16 H 0.20 0.33 0.15 -0.55 8.41 8.55 1x64A8 HIS 16 HA -0.00 0.09 0.56 -0.75 4.63 4.52 1x64A8 HIS 16 HB2 -0.00 -0.04 0.05 -0.04 3.26 3.23 1x64A8 HIS 16 HB3 -0.00 0.06 -0.30 -0.04 3.20 2.92 1x64A8 HIS 16 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 1x64A8 HIS 16 HE1 -0.00 -0.00 -0.05 -0.04 7.75 7.65 1x64A8 GLY 17 H -0.01 0.09 0.04 -0.55 8.43 8.00 1x64A8 GLY 17 HA2 -0.11 -0.05 0.37 -0.51 4.01 3.70 1x64A8 GLY 17 HA3 -0.22 0.23 0.88 -0.51 4.01 4.39 1x64A8 GLY 18 H -0.03 0.02 0.03 -0.55 8.43 7.90 1x64A8 GLY 18 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.82 1x64A8 GLY 18 HA3 -0.02 0.26 0.84 -0.51 4.01 4.58 1x64A8 ALA 19 H -0.01 0.09 0.16 -0.55 8.40 8.08 1x64A8 ALA 19 HA -0.00 0.19 0.80 -0.75 4.34 4.57 1x64A8 ALA 19 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1x64A8 GLY 20 H -0.01 0.07 0.12 -0.55 8.43 8.07 1x64A8 GLY 20 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 1x64A8 GLY 20 HA3 -0.01 0.23 0.72 -0.51 4.01 4.44 1x64A8 SER 21 H -0.02 0.15 0.09 -0.55 8.46 8.13 1x64A8 SER 21 HA -0.02 0.13 0.82 -0.75 4.49 4.66 1x64A8 SER 21 HB2 -0.03 0.09 0.10 -0.04 3.95 4.07 1x64A8 SER 21 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.86 1x64A8 ALA 22 H -0.02 0.14 0.11 -0.55 8.40 8.09 1x64A8 ALA 22 HA -0.01 0.08 0.29 -0.75 4.34 3.93 1x64A8 ALA 22 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.42 1x64A8 GLN 23 H -0.03 0.01 -0.21 -0.55 8.47 7.70 1x64A8 GLN 23 HA -0.02 0.18 0.86 -0.75 4.36 4.63 1x64A8 GLN 23 HB2 -0.04 0.01 0.07 -0.04 2.15 2.16 1x64A8 GLN 23 HB3 -0.03 0.00 0.00 -0.04 2.02 1.96 1x64A8 GLN 23 HG2 -0.04 -0.11 0.05 -0.04 2.40 2.26 1x64A8 GLN 23 HG3 -0.07 0.02 -0.11 -0.04 2.39 2.19 1x64A8 GLN 23 HE21 -0.06 -0.02 -0.00 -0.04 6.97 6.86 1x64A8 GLN 23 HE22 -0.05 -0.05 0.03 -0.04 7.69 7.58 1x64A8 ARG 24 H -0.03 0.17 0.12 -0.55 8.46 8.16 1x64A8 ARG 24 HA -0.03 0.17 0.64 -0.75 4.34 4.36 1x64A8 ARG 24 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.92 1x64A8 ARG 24 HB3 -0.02 -0.00 0.19 -0.04 1.80 1.93 1x64A8 ARG 24 HG2 -0.02 0.00 0.00 -0.04 1.67 1.62 1x64A8 ARG 24 HG3 -0.02 0.05 -0.09 -0.04 1.67 1.57 1x64A8 ARG 24 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.17 1x64A8 ARG 24 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 1x64A8 MET 25 H -0.06 0.10 -0.56 -0.55 8.47 7.40 1x64A8 MET 25 HA -0.09 0.12 0.46 -0.75 4.52 4.26 1x64A8 MET 25 HB2 -0.05 0.16 0.16 -0.04 2.15 2.38 1x64A8 MET 25 HB3 -0.04 0.05 -0.28 -0.04 2.03 1.73 1x64A8 MET 25 HG2 -0.05 -0.00 -0.35 -0.04 2.63 2.18 1x64A8 MET 25 HG3 -0.02 0.06 -0.09 -0.04 2.56 2.47 1x64A8 MET 25 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 1x64A8 PRO 26 HA -0.24 0.06 0.40 -0.51 4.44 4.16 1x64A8 PRO 26 HB2 -0.34 -0.03 -0.18 -0.04 2.28 1.69 1x64A8 PRO 26 HB3 -0.92 0.08 0.00 -0.04 2.02 1.15 1x64A8 PRO 26 HG2 -0.14 -0.03 -0.01 -0.04 2.03 1.80 1x64A8 PRO 26 HG3 -0.34 0.07 -0.04 -0.04 2.03 1.68 1x64A8 PRO 26 HD2 -0.11 0.19 0.19 -0.04 3.68 3.91 1x64A8 PRO 26 HD3 -0.21 0.17 0.09 -0.04 3.65 3.66 1x64A8 LEU 27 H -0.11 0.18 0.10 -0.55 8.37 7.99 1x64A8 LEU 27 HA -0.08 0.10 0.65 -0.75 4.35 4.28 1x64A8 LEU 27 HB2 -0.05 0.04 0.01 -0.04 1.64 1.59 1x64A8 LEU 27 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.54 1x64A8 LEU 27 HG -0.02 0.06 -0.14 -0.04 1.64 1.50 1x64A8 LEU 27 HD13 -0.02 0.03 -0.56 -0.04 0.93 0.34 1x64A8 LEU 27 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.62 1x64A8 CYS 28 H -0.15 0.36 -0.08 -0.55 8.50 8.08 1x64A8 CYS 28 HA -0.11 0.10 0.35 -0.75 4.58 4.16 1x64A8 CYS 28 HB2 -0.66 0.25 0.14 -0.04 2.97 2.66 1x64A8 CYS 28 HB3 -0.11 -0.20 0.18 -0.04 2.97 2.80 1x64A8 ASP 29 H 0.01 0.37 0.35 -0.55 8.40 8.58 1x64A8 ASP 29 HA 0.01 0.15 0.49 -0.75 4.63 4.53 1x64A8 ASP 29 HB2 0.05 0.03 0.24 -0.04 2.71 2.99 1x64A8 ASP 29 HB3 0.05 -0.01 0.09 -0.04 2.70 2.80 1x64A8 LYS 30 H 0.01 -0.18 -0.63 -0.55 8.42 7.07 1x64A8 LYS 30 HA 0.01 0.28 0.81 -0.75 4.32 4.67 1x64A8 LYS 30 HB2 0.04 0.00 0.00 -0.04 1.87 1.88 1x64A8 LYS 30 HB3 0.06 -0.19 0.12 -0.04 1.79 1.73 1x64A8 LYS 30 HG2 0.05 -0.05 -0.03 -0.04 1.46 1.39 1x64A8 LYS 30 HG3 0.02 0.07 -0.15 -0.04 1.46 1.37 1x64A8 LYS 30 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1x64A8 LYS 30 HD3 0.01 0.09 -0.03 -0.04 1.68 1.71 1x64A8 LYS 30 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1x64A8 LYS 30 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1x64A8 CYS 31 H 0.04 -0.08 0.04 -0.55 8.50 7.95 1x64A8 CYS 31 HA 0.03 0.31 0.83 -0.75 4.58 4.99 1x64A8 CYS 31 HB2 0.06 0.08 0.13 -0.04 2.97 3.20 1x64A8 CYS 31 HB3 0.07 0.01 -0.01 -0.04 2.97 3.00 1x64A8 GLY 32 H 0.01 0.11 -0.23 -0.55 8.43 7.77 1x64A8 GLY 32 HA2 -0.00 0.16 0.24 -0.51 4.01 3.89 1x64A8 GLY 32 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 1x64A8 SER 33 H 0.02 -0.05 -0.27 -0.55 8.46 7.61 1x64A8 SER 33 HA 0.04 0.18 0.97 -0.75 4.49 4.92 1x64A8 SER 33 HB2 0.20 -0.15 0.05 -0.04 3.95 4.01 1x64A8 SER 33 HB3 0.10 0.05 0.02 -0.04 3.93 4.06 1x64A8 GLY 34 H 0.02 0.17 0.08 -0.55 8.43 8.16 1x64A8 GLY 34 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1x64A8 GLY 34 HA3 0.02 0.05 0.26 -0.51 4.01 3.83 1x64A8 ILE 35 H -0.02 0.29 0.15 -0.55 8.25 8.12 1x64A8 ILE 35 HA 0.25 0.16 0.98 -0.75 4.18 4.82 1x64A8 ILE 35 HB -0.06 0.13 0.09 -0.04 1.89 2.02 1x64A8 ILE 35 HG12 -0.83 -0.04 -0.03 -0.04 1.49 0.55 1x64A8 ILE 35 HG13 -0.23 -0.01 -0.10 -0.04 1.21 0.83 1x64A8 ILE 35 HG23 0.08 -0.05 -0.18 -0.04 0.93 0.74 1x64A8 ILE 35 HD13 -0.18 -0.04 -0.40 -0.04 0.88 0.22 1x64A8 VAL 36 H 0.11 0.25 0.09 -0.55 8.24 8.13 1x64A8 VAL 36 HA 0.02 0.09 0.62 -0.75 4.13 4.11 1x64A8 VAL 36 HB 0.02 0.00 -0.01 -0.04 2.12 2.09 1x64A8 VAL 36 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1x64A8 VAL 36 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 1x64A8 GLY 37 H 0.02 0.19 -0.01 -0.55 8.43 8.09 1x64A8 GLY 37 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 1x64A8 GLY 37 HA3 0.01 0.24 0.93 -0.51 4.01 4.67 1x64A8 ALA 38 H 0.04 0.22 -0.30 -0.55 8.40 7.82 1x64A8 ALA 38 HA 0.02 0.15 0.74 -0.75 4.34 4.50 1x64A8 ALA 38 HB3 0.02 0.00 -0.04 -0.04 1.41 1.35 1x64A8 VAL 39 H 0.02 0.29 0.13 -0.55 8.24 8.13 1x64A8 VAL 39 HA 0.07 0.11 0.75 -0.75 4.13 4.31 1x64A8 VAL 39 HB 0.06 -0.02 -0.30 -0.04 2.12 1.82 1x64A8 VAL 39 HG13 0.10 0.01 -0.21 -0.04 0.97 0.82 1x64A8 VAL 39 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.75 1x64A8 VAL 40 H -0.06 0.41 0.10 -0.55 8.24 8.15 1x64A8 VAL 40 HA -0.20 0.19 0.90 -0.75 4.13 4.27 1x64A8 VAL 40 HB -0.37 0.14 0.08 -0.04 2.12 1.93 1x64A8 VAL 40 HG13 -0.84 -0.02 -0.19 -0.04 0.97 -0.11 1x64A8 VAL 40 HG23 -0.10 0.00 -0.25 -0.04 0.95 0.56 1x64A8 LYS 41 H -0.25 0.27 0.03 -0.55 8.42 7.91 1x64A8 LYS 41 HA -0.40 0.07 1.00 -0.75 4.32 4.25 1x64A8 LYS 41 HB2 -1.51 -0.08 -0.10 -0.04 1.87 0.15 1x64A8 LYS 41 HB3 -0.47 -0.04 0.02 -0.04 1.79 1.26 1x64A8 LYS 41 HG2 -0.40 0.07 -0.74 -0.04 1.46 0.35 1x64A8 LYS 41 HG3 -0.81 0.09 -0.52 -0.04 1.46 0.18 1x64A8 LYS 41 HD2 -0.76 -0.09 -0.16 -0.04 1.69 0.64 1x64A8 LYS 41 HD3 -0.26 -0.01 -0.12 -0.04 1.68 1.25 1x64A8 LYS 41 HE2 -0.25 0.36 -0.19 -0.04 2.99 2.87 1x64A8 LYS 41 HE3 -0.22 -0.03 -0.14 -0.04 2.99 2.56 1x64A8 ALA 42 H -0.23 0.10 -0.00 -0.55 8.40 7.72 1x64A8 ALA 42 HA -0.35 0.18 0.51 -0.75 4.34 3.92 1x64A8 ALA 42 HB3 -0.15 -0.02 0.02 -0.04 1.41 1.22 1x64A8 ARG 43 H -0.02 -0.05 0.04 -0.55 8.46 7.88 1x64A8 ARG 43 HA -0.08 0.28 0.78 -0.75 4.34 4.56 1x64A8 ARG 43 HB2 -0.44 -0.14 0.19 -0.04 1.90 1.47 1x64A8 ARG 43 HB3 -0.20 0.07 0.05 -0.04 1.80 1.67 1x64A8 ARG 43 HG2 -0.08 0.07 -0.02 -0.04 1.67 1.60 1x64A8 ARG 43 HG3 0.06 0.01 -0.16 -0.04 1.67 1.54 1x64A8 ARG 43 HD2 -1.08 -0.05 -0.03 -0.04 3.22 2.02 1x64A8 ARG 43 HD3 -0.42 0.01 -0.01 -0.04 3.22 2.75 1x64A8 ASP 44 H -0.17 -0.07 0.17 -0.55 8.40 7.79 1x64A8 ASP 44 HA -0.07 0.30 0.87 -0.75 4.63 4.97 1x64A8 ASP 44 HB2 0.01 0.02 0.03 -0.04 2.71 2.73 1x64A8 ASP 44 HB3 -0.05 0.06 -0.03 -0.04 2.70 2.65 1x64A8 LYS 45 H -0.05 -0.20 0.13 -0.55 8.42 7.75 1x64A8 LYS 45 HA 0.20 0.21 0.66 -0.75 4.32 4.63 1x64A8 LYS 45 HB2 0.19 -0.09 0.11 -0.04 1.87 2.05 1x64A8 LYS 45 HB3 0.16 0.06 0.06 -0.04 1.79 2.02 1x64A8 LYS 45 HG2 0.11 0.06 0.05 -0.04 1.46 1.64 1x64A8 LYS 45 HG3 0.10 -0.03 0.02 -0.04 1.46 1.50 1x64A8 LYS 45 HD2 0.13 -0.01 0.06 -0.04 1.69 1.83 1x64A8 LYS 45 HD3 0.10 0.04 0.04 -0.04 1.68 1.82 1x64A8 LYS 45 HE2 0.38 -0.10 0.03 -0.04 2.99 3.26 1x64A8 LYS 45 HE3 0.18 0.07 0.04 -0.04 2.99 3.24 1x64A8 TYR 46 H 0.26 0.20 0.17 -0.55 8.29 8.37 1x64A8 TYR 46 HA -0.08 0.21 0.82 -0.75 4.56 4.76 1x64A8 TYR 46 HB2 -0.06 -0.03 -0.13 -0.04 3.06 2.80 1x64A8 TYR 46 HB3 -0.08 -0.03 -0.18 -0.04 2.98 2.65 1x64A8 TYR 46 HD2 -0.04 -0.13 -0.22 -0.04 7.15 6.73 1x64A8 TYR 46 HE2 -0.03 0.13 -0.08 -0.04 6.85 6.83 1x64A8 ARG 47 H -0.07 0.56 0.10 -0.55 8.46 8.50 1x64A8 ARG 47 HA -0.00 -0.06 0.78 -0.75 4.34 4.31 1x64A8 ARG 47 HB2 0.07 0.14 0.06 -0.04 1.90 2.13 1x64A8 ARG 47 HB3 0.22 -0.07 0.01 -0.04 1.80 1.92 1x64A8 ARG 47 HG2 0.12 -0.01 -0.90 -0.04 1.67 0.84 1x64A8 ARG 47 HG3 0.38 0.02 -0.15 -0.04 1.67 1.87 1x64A8 ARG 47 HD2 0.12 0.03 -0.08 -0.04 3.22 3.25 1x64A8 ARG 47 HD3 0.07 -0.18 0.11 -0.04 3.22 3.18 1x64A8 HIS 48 H -0.00 0.04 0.18 -0.55 8.41 8.08 1x64A8 HIS 48 HA 0.01 0.23 0.47 -0.75 4.63 4.59 1x64A8 HIS 48 HB2 0.04 -0.08 0.22 -0.04 3.26 3.40 1x64A8 HIS 48 HB3 0.03 -0.06 0.16 -0.04 3.20 3.28 1x64A8 HIS 48 HD2 0.01 0.19 0.17 -0.04 6.97 7.29 1x64A8 HIS 48 HE1 0.01 0.13 0.04 -0.04 7.75 7.89 1x64A8 PRO 49 HA 0.04 0.14 0.35 -0.51 4.44 4.46 1x64A8 PRO 49 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 1x64A8 PRO 49 HB3 0.02 0.06 -0.02 -0.04 2.02 2.04 1x64A8 PRO 49 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 1x64A8 PRO 49 HG3 0.02 0.09 0.00 -0.04 2.03 2.10 1x64A8 PRO 49 HD2 0.10 0.04 0.26 -0.04 3.68 4.04 1x64A8 PRO 49 HD3 0.14 0.39 0.09 -0.04 3.65 4.22 1x64A8 GLU 50 H 0.10 -0.12 -0.43 -0.55 8.60 7.61 1x64A8 GLU 50 HA 0.06 0.27 0.85 -0.75 4.29 4.72 1x64A8 GLU 50 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1x64A8 GLU 50 HB3 0.01 0.03 -0.08 -0.04 1.99 1.91 1x64A8 GLU 50 HG2 -0.01 -0.16 0.02 -0.04 2.34 2.15 1x64A8 GLU 50 HG3 0.02 0.04 -0.22 -0.04 2.34 2.15 1x64A8 CYS 51 H 0.15 -0.18 -0.16 -0.55 8.50 7.77 1x64A8 CYS 51 HA 0.07 0.19 0.42 -0.75 4.58 4.51 1x64A8 CYS 51 HB2 0.17 -0.15 0.15 -0.04 2.97 3.10 1x64A8 CYS 51 HB3 0.10 0.02 0.02 -0.04 2.97 3.07 1x64A8 PHE 52 H 0.23 0.30 -0.26 -0.55 8.34 8.07 1x64A8 PHE 52 HA -0.03 -0.02 0.30 -0.75 4.62 4.13 1x64A8 PHE 52 HB2 -0.00 0.25 0.02 -0.04 3.15 3.38 1x64A8 PHE 52 HB3 -0.00 -0.10 0.04 -0.04 3.06 2.95 1x64A8 PHE 52 HD2 -0.03 -0.09 -0.09 -0.04 7.28 7.02 1x64A8 PHE 52 HE2 -0.10 0.06 -0.20 -0.04 7.38 7.11 1x64A8 PHE 52 HZ -0.37 -0.02 -0.13 -0.04 7.32 6.76 1x64A8 VAL 53 H -0.19 0.25 0.29 -0.55 8.24 8.03 1x64A8 VAL 53 HA -0.15 0.04 0.48 -0.75 4.13 3.74 1x64A8 VAL 53 HB -0.05 -0.28 -0.57 -0.04 2.12 1.18 1x64A8 VAL 53 HG13 0.01 -0.03 -0.65 -0.04 0.97 0.25 1x64A8 VAL 53 HG23 -0.05 0.13 -0.11 -0.04 0.95 0.88 1x64A8 CYS 54 H -0.09 0.13 0.10 -0.55 8.50 8.10 1x64A8 CYS 54 HA -0.22 0.17 0.39 -0.75 4.58 4.17 1x64A8 CYS 54 HB2 -0.01 0.18 0.20 -0.04 2.97 3.31 1x64A8 CYS 54 HB3 0.01 -0.33 0.27 -0.04 2.97 2.88 1x64A8 ALA 55 H -0.44 0.16 0.29 -0.55 8.40 7.87 1x64A8 ALA 55 HA -0.17 0.29 0.83 -0.75 4.34 4.53 1x64A8 ALA 55 HB3 -0.55 0.03 0.15 -0.04 1.41 1.00 1x64A8 ASP 56 H -0.02 -0.28 0.10 -0.55 8.40 7.65 1x64A8 ASP 56 HA -0.07 0.36 0.92 -0.75 4.63 5.08 1x64A8 ASP 56 HB2 -0.42 -0.21 0.16 -0.04 2.71 2.19 1x64A8 ASP 56 HB3 -1.11 0.07 -0.02 -0.04 2.70 1.60 1x64A8 CYS 57 H 0.07 -0.30 0.12 -0.55 8.50 7.84 1x64A8 CYS 57 HA 0.06 0.36 0.87 -0.75 4.58 5.13 1x64A8 CYS 57 HB2 0.08 0.11 0.03 -0.04 2.97 3.14 1x64A8 CYS 57 HB3 0.27 0.07 -0.03 -0.04 2.97 3.24 1x64A8 ASN 58 H -0.00 -0.32 -0.14 -0.55 8.53 7.52 1x64A8 ASN 58 HA -0.05 0.36 0.30 -0.75 4.76 4.62 1x64A8 ASN 58 HB2 -0.01 -0.01 -0.43 -0.04 2.88 2.38 1x64A8 ASN 58 HB3 -0.00 0.13 0.27 -0.04 2.79 3.14 1x64A8 ASN 58 HD21 -0.04 0.03 -0.04 -0.04 7.03 6.94 1x64A8 ASN 58 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 1x64A8 LEU 59 H -0.01 -0.17 0.05 -0.55 8.37 7.69 1x64A8 LEU 59 HA -0.00 0.29 0.71 -0.75 4.35 4.59 1x64A8 LEU 59 HB2 0.01 -0.08 -0.00 -0.04 1.64 1.53 1x64A8 LEU 59 HB3 -0.00 -0.07 -0.07 -0.04 1.64 1.46 1x64A8 LEU 59 HG 0.00 0.10 0.00 -0.04 1.64 1.71 1x64A8 LEU 59 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1x64A8 LEU 59 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 1x64A8 ASN 60 H 0.01 0.20 0.15 -0.55 8.53 8.34 1x64A8 ASN 60 HA 0.01 0.34 0.52 -0.75 4.76 4.88 1x64A8 ASN 60 HB2 0.03 -0.03 0.22 -0.04 2.88 3.05 1x64A8 ASN 60 HB3 0.06 -0.08 0.07 -0.04 2.79 2.79 1x64A8 ASN 60 HD21 0.09 -0.02 0.03 -0.04 7.03 7.09 1x64A8 ASN 60 HD22 0.06 0.06 0.01 -0.04 7.74 7.83 1x64A8 LEU 61 H -0.11 0.31 0.08 -0.55 8.37 8.10 1x64A8 LEU 61 HA 0.03 0.02 0.30 -0.75 4.35 3.95 1x64A8 LEU 61 HB2 -0.57 0.03 -0.22 -0.04 1.64 0.84 1x64A8 LEU 61 HB3 -0.01 0.03 -0.27 -0.04 1.64 1.35 1x64A8 LEU 61 HG -0.24 0.10 -0.20 -0.04 1.64 1.27 1x64A8 LEU 61 HD13 -0.32 0.05 -0.34 -0.04 0.93 0.28 1x64A8 LEU 61 HD23 -0.03 -0.02 -0.34 -0.04 0.89 0.46 1x64A8 LYS 62 H 0.24 0.10 -0.24 -0.55 8.42 7.96 1x64A8 LYS 62 HA 0.40 0.03 0.24 -0.75 4.32 4.23 1x64A8 LYS 62 HB2 0.23 0.03 0.05 -0.04 1.87 2.14 1x64A8 LYS 62 HB3 0.14 -0.09 0.03 -0.04 1.79 1.83 1x64A8 LYS 62 HG2 0.06 0.01 -0.04 -0.04 1.46 1.46 1x64A8 LYS 62 HG3 0.08 0.08 -0.41 -0.04 1.46 1.16 1x64A8 LYS 62 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1x64A8 LYS 62 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1x64A8 LYS 62 HE2 0.02 0.03 -0.13 -0.04 2.99 2.87 1x64A8 LYS 62 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1x64A8 GLN 63 H 0.10 -0.00 -0.26 -0.55 8.47 7.77 1x64A8 GLN 63 HA 0.08 0.12 0.56 -0.75 4.36 4.37 1x64A8 GLN 63 HB2 0.05 0.00 -0.02 -0.04 2.15 2.15 1x64A8 GLN 63 HB3 0.05 -0.01 0.05 -0.04 2.02 2.07 1x64A8 GLN 63 HG2 0.06 -0.04 0.03 -0.04 2.40 2.40 1x64A8 GLN 63 HG3 0.06 -0.04 0.01 -0.04 2.39 2.38 1x64A8 GLN 63 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 1x64A8 GLN 63 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1x64A8 LYS 64 H 0.08 -0.02 -0.20 -0.55 8.42 7.73 1x64A8 LYS 64 HA 0.07 0.05 0.41 -0.75 4.32 4.09 1x64A8 LYS 64 HB2 0.06 0.02 0.02 -0.04 1.87 1.92 1x64A8 LYS 64 HB3 0.05 -0.18 0.13 -0.04 1.79 1.75 1x64A8 LYS 64 HG2 0.04 0.02 0.02 -0.04 1.46 1.49 1x64A8 LYS 64 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 1x64A8 LYS 64 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.57 1x64A8 LYS 64 HD3 0.01 -0.10 0.01 -0.04 1.68 1.56 1x64A8 LYS 64 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 1x64A8 LYS 64 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1x64A8 GLY 65 H 0.09 -0.01 0.14 -0.55 8.43 8.11 1x64A8 GLY 65 HA2 0.14 0.18 0.60 -0.51 4.01 4.42 1x64A8 GLY 65 HA3 0.16 -0.03 0.36 -0.51 4.01 3.99 1x64A8 TYR 66 H 0.30 0.25 0.17 -0.55 8.29 8.45 1x64A8 TYR 66 HA 0.06 0.03 0.50 -0.75 4.56 4.40 1x64A8 TYR 66 HB2 -0.09 -0.08 0.01 -0.04 3.06 2.86 1x64A8 TYR 66 HB3 0.16 0.15 -0.05 -0.04 2.98 3.20 1x64A8 TYR 66 HD2 0.06 0.08 -0.14 -0.04 7.15 7.11 1x64A8 TYR 66 HE2 0.33 0.00 -0.10 -0.04 6.85 7.04 1x64A8 PHE 67 H 0.17 0.11 0.27 -0.55 8.34 8.34 1x64A8 PHE 67 HA -0.08 0.19 0.76 -0.75 4.62 4.74 1x64A8 PHE 67 HB2 0.03 0.18 -0.04 -0.04 3.15 3.28 1x64A8 PHE 67 HB3 0.05 -0.05 -0.11 -0.04 3.06 2.91 1x64A8 PHE 67 HD2 -0.03 -0.02 -0.57 -0.04 7.28 6.62 1x64A8 PHE 67 HE2 -0.04 -0.03 -0.11 -0.04 7.38 7.17 1x64A8 PHE 67 HZ -0.03 0.02 -0.02 -0.04 7.32 7.24 1x64A8 PHE 68 H 0.23 0.21 0.05 -0.55 8.34 8.27 1x64A8 PHE 68 HA 0.17 0.37 0.92 -0.75 4.62 5.32 1x64A8 PHE 68 HB2 0.08 -0.01 0.08 -0.04 3.15 3.26 1x64A8 PHE 68 HB3 0.09 -0.05 -0.00 -0.04 3.06 3.06 1x64A8 PHE 68 HD2 0.22 0.01 -0.19 -0.04 7.28 7.28 1x64A8 PHE 68 HE2 0.13 0.03 -0.05 -0.04 7.38 7.45 1x64A8 PHE 68 HZ 0.06 -0.12 -0.01 -0.04 7.32 7.22 1x64A8 VAL 69 H 0.25 0.77 0.02 -0.55 8.24 8.73 1x64A8 VAL 69 HA 0.17 0.16 0.94 -0.75 4.13 4.65 1x64A8 VAL 69 HB 0.24 0.01 0.01 -0.04 2.12 2.34 1x64A8 VAL 69 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 1x64A8 VAL 69 HG23 0.13 -0.04 -0.26 -0.04 0.95 0.75 1x64A8 GLU 70 H 0.13 0.21 0.05 -0.55 8.60 8.46 1x64A8 GLU 70 HA 0.09 0.06 0.32 -0.75 4.29 4.01 1x64A8 GLU 70 HB2 0.11 0.23 0.17 -0.04 2.09 2.56 1x64A8 GLU 70 HB3 0.07 0.02 0.22 -0.04 1.99 2.26 1x64A8 GLU 70 HG2 0.05 0.03 0.00 -0.04 2.34 2.38 1x64A8 GLU 70 HG3 0.07 -0.11 -0.29 -0.04 2.34 1.97 1x64A8 GLY 71 H 0.21 0.05 -0.29 -0.55 8.43 7.85 1x64A8 GLY 71 HA2 0.24 -0.03 0.29 -0.51 4.01 3.99 1x64A8 GLY 71 HA3 0.13 0.19 0.57 -0.51 4.01 4.39 1x64A8 GLU 72 H 0.14 0.32 -0.89 -0.55 8.60 7.63 1x64A8 GLU 72 HA -0.03 0.08 0.53 -0.75 4.29 4.12 1x64A8 GLU 72 HB2 0.07 0.06 0.08 -0.04 2.09 2.26 1x64A8 GLU 72 HB3 0.20 0.06 0.01 -0.04 1.99 2.21 1x64A8 GLU 72 HG2 -0.10 0.02 0.07 -0.04 2.34 2.28 1x64A8 GLU 72 HG3 -0.57 0.09 0.12 -0.04 2.34 1.94 1x64A8 LEU 73 H -0.31 0.13 0.20 -0.55 8.37 7.85 1x64A8 LEU 73 HA -0.28 0.46 0.98 -0.75 4.35 4.76 1x64A8 LEU 73 HB2 -0.35 0.02 0.15 -0.04 1.64 1.42 1x64A8 LEU 73 HB3 -0.39 -0.06 0.05 -0.04 1.64 1.19 1x64A8 LEU 73 HG -0.82 0.05 -0.07 -0.04 1.64 0.76 1x64A8 LEU 73 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.60 1x64A8 LEU 73 HD23 -0.47 -0.04 0.04 -0.04 0.89 0.38 1x64A8 TYR 74 H -0.02 0.36 0.28 -0.55 8.29 8.36 1x64A8 TYR 74 HA -0.06 -0.18 0.65 -0.75 4.56 4.22 1x64A8 TYR 74 HB2 -0.01 0.04 -0.15 -0.04 3.06 2.90 1x64A8 TYR 74 HB3 -0.03 -0.16 0.06 -0.04 2.98 2.81 1x64A8 TYR 74 HD2 -0.05 -0.17 -0.18 -0.04 7.15 6.72 1x64A8 TYR 74 HE2 -0.08 0.08 -0.13 -0.04 6.85 6.68 1x64A8 CYS 75 H 0.14 -0.04 0.21 -0.55 8.50 8.26 1x64A8 CYS 75 HA 0.01 0.35 0.51 -0.75 4.58 4.70 1x64A8 CYS 75 HB2 -0.04 0.04 0.16 -0.04 2.97 3.09 1x64A8 CYS 75 HB3 0.01 0.05 0.11 -0.04 2.97 3.10 1x64A8 GLU 76 H -0.06 0.20 0.18 -0.55 8.60 8.37 1x64A8 GLU 76 HA -0.72 0.14 0.34 -0.75 4.29 3.30 1x64A8 GLU 76 HB2 0.01 0.03 0.20 -0.04 2.09 2.30 1x64A8 GLU 76 HB3 -0.08 -0.02 0.05 -0.04 1.99 1.91 1x64A8 GLU 76 HG2 -0.08 -0.00 0.03 -0.04 2.34 2.25 1x64A8 GLU 76 HG3 0.15 0.06 0.06 -0.04 2.34 2.57 1x64A8 THR 77 H -0.16 -0.02 -0.25 -0.55 8.28 7.30 1x64A8 THR 77 HA -0.16 0.20 0.41 -0.75 4.39 4.08 1x64A8 THR 77 HB -0.28 -0.21 0.12 -0.04 4.32 3.90 1x64A8 THR 77 HG23 -0.24 0.04 -0.10 -0.04 1.22 0.88 1x64A8 HIS 78 H -0.21 -0.02 -0.05 -0.55 8.41 7.59 1x64A8 HIS 78 HA -0.12 0.16 0.34 -0.75 4.63 4.26 1x64A8 HIS 78 HB2 0.01 -0.25 0.17 -0.04 3.26 3.16 1x64A8 HIS 78 HB3 -0.12 0.11 -0.02 -0.04 3.20 3.13 1x64A8 HIS 78 HD2 0.04 -0.23 0.10 -0.04 6.97 6.83 1x64A8 HIS 78 HE1 -0.02 0.11 -0.05 -0.04 7.75 7.76 1x64A8 ALA 79 H -0.10 0.29 -0.22 -0.55 8.40 7.82 1x64A8 ALA 79 HA -0.15 -0.01 0.24 -0.75 4.34 3.67 1x64A8 ALA 79 HB3 -0.58 -0.04 -0.17 -0.04 1.41 0.59 1x64A8 ARG 80 H -0.50 0.38 -0.33 -0.55 8.46 7.46 1x64A8 ARG 80 HA -0.09 -0.12 0.34 -0.75 4.34 3.72 1x64A8 ARG 80 HB2 -0.19 0.28 0.25 -0.04 1.90 2.20 1x64A8 ARG 80 HB3 -0.09 -0.03 -0.02 -0.04 1.80 1.63 1x64A8 ARG 80 HG2 -0.02 -0.11 0.07 -0.04 1.67 1.57 1x64A8 ARG 80 HG3 -0.30 0.06 0.17 -0.04 1.67 1.55 1x64A8 ARG 80 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.11 1x64A8 ARG 80 HD3 -0.08 0.00 0.01 -0.04 3.22 3.10 1x64A8 ALA 81 H -0.12 0.38 -0.39 -0.55 8.40 7.72 1x64A8 ALA 81 HA -0.05 0.02 0.38 -0.75 4.34 3.94 1x64A8 ALA 81 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.40 1x64A8 ARG 82 H -0.11 0.40 -0.23 -0.55 8.46 7.97 1x64A8 ARG 82 HA -0.07 0.09 0.57 -0.75 4.34 4.17 1x64A8 ARG 82 HB2 -0.11 -0.07 0.16 -0.04 1.90 1.84 1x64A8 ARG 82 HB3 -0.11 -0.04 -0.03 -0.04 1.80 1.59 1x64A8 ARG 82 HG2 -0.27 0.00 -0.06 -0.04 1.67 1.30 1x64A8 ARG 82 HG3 -0.23 0.11 -0.07 -0.04 1.67 1.44 1x64A8 ARG 82 HD2 -1.00 -0.13 -0.22 -0.04 3.22 1.83 1x64A8 ARG 82 HD3 -0.48 -0.08 -0.14 -0.04 3.22 2.49 1x64A8 THR 83 H 0.00 0.46 0.09 -0.55 8.28 8.29 1x64A8 THR 83 HA 0.05 0.05 0.36 -0.75 4.39 4.09 1x64A8 THR 83 HB 0.16 -0.05 -0.00 -0.04 4.32 4.39 1x64A8 THR 83 HG23 0.22 0.01 -0.15 -0.04 1.22 1.26 1x64A8 SER 84 H 0.01 0.32 -0.13 -0.55 8.46 8.11 1x64A8 SER 84 HA 0.00 0.07 0.32 -0.75 4.49 4.13 1x64A8 SER 84 HB2 -0.00 -0.11 0.12 -0.04 3.95 3.91 1x64A8 SER 84 HB3 -0.01 0.12 -0.28 -0.04 3.93 3.73 1x64A8 GLY 85 H 0.08 -0.08 -0.35 -0.55 8.43 7.53 1x64A8 GLY 85 HA2 0.06 -0.03 0.28 -0.51 4.01 3.81 1x64A8 GLY 85 HA3 0.03 0.20 0.79 -0.51 4.01 4.52 1x64A8 PRO 86 HA 0.03 0.07 0.44 -0.51 4.44 4.48 1x64A8 PRO 86 HB2 -0.02 -0.14 -0.03 -0.04 2.28 2.05 1x64A8 PRO 86 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1x64A8 PRO 86 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 1x64A8 PRO 86 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 1x64A8 PRO 86 HD2 0.07 0.15 0.15 -0.04 3.68 4.01 1x64A8 PRO 86 HD3 0.16 0.01 0.09 -0.04 3.65 3.86 1x64A8 SER 87 H 0.01 0.14 0.20 -0.55 8.46 8.27 1x64A8 SER 87 HA 0.00 0.17 0.44 -0.75 4.49 4.35 1x64A8 SER 87 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 1x64A8 SER 87 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1x64A8 SER 88 H 0.00 0.02 -0.00 -0.55 8.46 7.94 1x64A8 SER 88 HA -0.01 0.08 0.33 -0.75 4.49 4.14 1x64A8 SER 88 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 1x64A8 SER 88 HB3 -0.02 0.06 -0.03 -0.04 3.93 3.89 1x64A8 GLY 89 H -0.03 -0.02 -0.42 -0.55 8.43 7.42 1x64A8 GLY 89 HA2 -0.03 0.08 0.21 -0.51 4.01 3.75 1x64A8 GLY 89 HA3 -0.05 -0.01 0.09 -0.51 4.01 3.53