============================================================================= 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 9 0.900 -9.814 24.947 -12.497 -99.200 -91.000 TYR 15 0.840 0.761 10.963 -8.578 -99.200 -91.000 PHE 24 1.000 5.475 14.125 -0.954 -99.200 -91.000 HIS 33 0.900 7.347 10.886 2.343 -99.200 -91.000 HIS 37 0.900 6.866 5.755 5.052 -99.200 -91.000 TYR 43 0.840 9.902 -10.114 3.060 -99.200 -91.000 PHE 52 1.000 1.533 -10.310 5.280 -99.200 -91.000 HIS 61 0.900 -2.900 -11.820 3.898 -99.200 -91.000 HIS 65 0.900 -5.240 -13.454 -0.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6eA8 GLY 1 HA2 0.00 -0.07 0.19 -0.51 4.01 3.62 1x6eA8 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 1x6eA8 SER 2 H 0.00 0.09 0.13 -0.55 8.46 8.13 1x6eA8 SER 2 HA 0.00 0.22 0.93 -0.75 4.49 4.89 1x6eA8 SER 2 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 1x6eA8 SER 2 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 1x6eA8 SER 3 H 0.00 0.20 0.20 -0.55 8.46 8.32 1x6eA8 SER 3 HA 0.00 0.20 0.82 -0.75 4.49 4.76 1x6eA8 SER 3 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 1x6eA8 SER 3 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 1x6eA8 GLY 4 H 0.00 0.24 0.16 -0.55 8.43 8.29 1x6eA8 GLY 4 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 1x6eA8 GLY 4 HA3 0.00 0.10 0.40 -0.51 4.01 4.00 1x6eA8 SER 5 H 0.00 0.20 0.06 -0.55 8.46 8.18 1x6eA8 SER 5 HA 0.01 0.07 0.57 -0.75 4.49 4.38 1x6eA8 SER 5 HB2 0.00 0.10 -0.21 -0.04 3.95 3.80 1x6eA8 SER 5 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 1x6eA8 SER 6 H 0.01 0.25 0.18 -0.55 8.46 8.35 1x6eA8 SER 6 HA 0.01 0.20 0.78 -0.75 4.49 4.72 1x6eA8 SER 6 HB2 0.01 0.00 -0.01 -0.04 3.95 3.91 1x6eA8 SER 6 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 1x6eA8 GLY 7 H 0.02 0.12 0.01 -0.55 8.43 8.04 1x6eA8 GLY 7 HA2 0.04 0.04 0.38 -0.51 4.01 3.96 1x6eA8 GLY 7 HA3 0.04 0.12 0.49 -0.51 4.01 4.15 1x6eA8 ILE 8 H 0.05 0.18 0.15 -0.55 8.25 8.08 1x6eA8 ILE 8 HA 0.05 0.21 0.99 -0.75 4.18 4.67 1x6eA8 ILE 8 HB 0.00 0.03 0.00 -0.04 1.89 1.88 1x6eA8 ILE 8 HG12 0.02 -0.08 0.11 -0.04 1.49 1.51 1x6eA8 ILE 8 HG13 0.03 0.03 0.05 -0.04 1.21 1.28 1x6eA8 ILE 8 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1x6eA8 ILE 8 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1x6eA8 HIS 9 H -0.10 0.25 0.12 -0.55 8.41 8.13 1x6eA8 HIS 9 HA -0.00 0.08 0.58 -0.75 4.63 4.53 1x6eA8 HIS 9 HB2 0.00 0.03 -0.02 -0.04 3.26 3.23 1x6eA8 HIS 9 HB3 0.00 0.09 -0.29 -0.04 3.20 2.95 1x6eA8 HIS 9 HD2 0.00 -0.01 -0.23 -0.04 6.97 6.69 1x6eA8 HIS 9 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 1x6eA8 SER 10 H 0.03 0.20 0.10 -0.55 8.46 8.24 1x6eA8 SER 10 HA -0.10 0.14 0.96 -0.75 4.49 4.73 1x6eA8 SER 10 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 1x6eA8 SER 10 HB3 -0.03 0.09 0.01 -0.04 3.93 3.96 1x6eA8 GLY 11 H -0.03 0.13 0.15 -0.55 8.43 8.14 1x6eA8 GLY 11 HA2 0.05 0.10 0.53 -0.51 4.01 4.18 1x6eA8 GLY 11 HA3 0.04 0.01 0.30 -0.51 4.01 3.85 1x6eA8 GLU 12 H 0.03 0.24 0.14 -0.55 8.60 8.46 1x6eA8 GLU 12 HA 0.01 0.04 0.56 -0.75 4.29 4.15 1x6eA8 GLU 12 HB2 0.00 0.10 -0.33 -0.04 2.09 1.82 1x6eA8 GLU 12 HB3 0.00 0.02 -0.10 -0.04 1.99 1.87 1x6eA8 GLU 12 HG2 -0.01 0.08 -0.18 -0.04 2.34 2.19 1x6eA8 GLU 12 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1x6eA8 LYS 13 H 0.01 0.12 0.06 -0.55 8.42 8.05 1x6eA8 LYS 13 HA 0.07 0.02 0.32 -0.75 4.32 3.97 1x6eA8 LYS 13 HB2 -0.02 0.07 0.06 -0.04 1.87 1.94 1x6eA8 LYS 13 HB3 0.04 -0.03 -0.30 -0.04 1.79 1.47 1x6eA8 LYS 13 HG2 0.02 -0.28 -0.00 -0.04 1.46 1.16 1x6eA8 LYS 13 HG3 0.00 0.00 0.09 -0.04 1.46 1.51 1x6eA8 LYS 13 HD2 -0.07 0.03 -0.01 -0.04 1.69 1.60 1x6eA8 LYS 13 HD3 -0.12 0.26 -0.30 -0.04 1.68 1.48 1x6eA8 LYS 13 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.96 1x6eA8 LYS 13 HE3 -0.06 0.05 0.04 -0.04 2.99 2.98 1x6eA8 PRO 14 HA -0.01 0.10 0.41 -0.51 4.44 4.42 1x6eA8 PRO 14 HB2 -0.06 -0.02 0.09 -0.04 2.28 2.25 1x6eA8 PRO 14 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 1x6eA8 PRO 14 HG2 0.28 0.02 0.01 -0.04 2.03 2.29 1x6eA8 PRO 14 HG3 0.10 0.00 0.10 -0.04 2.03 2.19 1x6eA8 PRO 14 HD2 0.13 -0.00 0.21 -0.04 3.68 3.98 1x6eA8 PRO 14 HD3 0.07 0.20 0.13 -0.04 3.65 4.00 1x6eA8 TYR 15 H 0.19 -0.01 -0.76 -0.55 8.29 7.15 1x6eA8 TYR 15 HA 0.03 0.19 0.92 -0.75 4.56 4.94 1x6eA8 TYR 15 HB2 0.08 0.28 -0.05 -0.04 3.06 3.33 1x6eA8 TYR 15 HB3 0.11 -0.04 -0.06 -0.04 2.98 2.94 1x6eA8 TYR 15 HD2 0.05 0.01 -0.10 -0.04 7.15 7.07 1x6eA8 TYR 15 HE2 0.03 0.01 -0.01 -0.04 6.85 6.83 1x6eA8 GLY 16 H 0.11 0.23 0.17 -0.55 8.43 8.40 1x6eA8 GLY 16 HA2 0.03 0.28 0.80 -0.51 4.01 4.61 1x6eA8 GLY 16 HA3 0.02 0.06 0.12 -0.51 4.01 3.70 1x6eA8 CYS 17 H 0.05 0.47 -0.02 -0.55 8.50 8.45 1x6eA8 CYS 17 HA 0.16 0.19 0.87 -0.75 4.58 5.05 1x6eA8 CYS 17 HB2 0.37 0.17 0.09 -0.04 2.97 3.56 1x6eA8 CYS 17 HB3 0.23 -0.44 0.36 -0.04 2.97 3.08 1x6eA8 VAL 18 H 0.05 0.34 -0.03 -0.55 8.24 8.06 1x6eA8 VAL 18 HA 0.01 0.09 0.18 -0.75 4.13 3.65 1x6eA8 VAL 18 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1x6eA8 VAL 18 HG13 0.01 -0.05 -0.03 -0.04 0.97 0.86 1x6eA8 VAL 18 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 1x6eA8 GLU 19 H -0.00 -0.07 -0.63 -0.55 8.60 7.36 1x6eA8 GLU 19 HA -0.13 0.07 0.33 -0.75 4.29 3.81 1x6eA8 GLU 19 HB2 -0.16 -0.12 0.06 -0.04 2.09 1.83 1x6eA8 GLU 19 HB3 -0.87 0.07 -0.04 -0.04 1.99 1.10 1x6eA8 GLU 19 HG2 -0.12 -0.05 -0.01 -0.04 2.34 2.12 1x6eA8 GLU 19 HG3 -0.20 0.03 0.02 -0.04 2.34 2.16 1x6eA8 CYS 20 H 0.07 0.05 -0.01 -0.55 8.50 8.07 1x6eA8 CYS 20 HA 0.04 0.25 0.95 -0.75 4.58 5.07 1x6eA8 CYS 20 HB2 0.16 0.02 0.02 -0.04 2.97 3.12 1x6eA8 CYS 20 HB3 0.29 0.04 -0.03 -0.04 2.97 3.22 1x6eA8 GLY 21 H 0.10 0.06 0.29 -0.55 8.43 8.33 1x6eA8 GLY 21 HA2 0.01 -0.01 0.08 -0.51 4.01 3.57 1x6eA8 GLY 21 HA3 0.00 0.25 0.87 -0.51 4.01 4.62 1x6eA8 LYS 22 H 0.06 -0.06 0.20 -0.55 8.42 8.07 1x6eA8 LYS 22 HA -0.24 0.14 0.56 -0.75 4.32 4.03 1x6eA8 LYS 22 HB2 -0.13 -0.06 0.14 -0.04 1.87 1.77 1x6eA8 LYS 22 HB3 -0.79 0.08 -0.04 -0.04 1.79 1.00 1x6eA8 LYS 22 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1x6eA8 LYS 22 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1x6eA8 LYS 22 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 1x6eA8 LYS 22 HD3 -0.23 0.01 -0.00 -0.04 1.68 1.42 1x6eA8 LYS 22 HE2 -0.06 0.01 -0.10 -0.04 2.99 2.80 1x6eA8 LYS 22 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.90 1x6eA8 ALA 23 H -0.43 0.18 0.23 -0.55 8.40 7.84 1x6eA8 ALA 23 HA -0.19 0.26 1.03 -0.75 4.34 4.69 1x6eA8 ALA 23 HB3 -0.13 0.05 0.10 -0.04 1.41 1.39 1x6eA8 PHE 24 H 0.06 0.48 0.02 -0.55 8.34 8.34 1x6eA8 PHE 24 HA -0.01 0.13 0.91 -0.75 4.62 4.90 1x6eA8 PHE 24 HB2 -0.01 0.09 0.08 -0.04 3.15 3.27 1x6eA8 PHE 24 HB3 -0.03 -0.12 0.01 -0.04 3.06 2.88 1x6eA8 PHE 24 HD2 -0.03 -0.03 -0.14 -0.04 7.28 7.05 1x6eA8 PHE 24 HE2 -0.21 0.01 -0.11 -0.04 7.38 7.03 1x6eA8 PHE 24 HZ -0.78 0.02 -0.08 -0.04 7.32 6.44 1x6eA8 SER 25 H 0.09 0.22 0.12 -0.55 8.46 8.35 1x6eA8 SER 25 HA 0.10 0.00 0.37 -0.75 4.49 4.21 1x6eA8 SER 25 HB2 0.05 0.04 0.07 -0.04 3.95 4.08 1x6eA8 SER 25 HB3 0.05 0.02 0.13 -0.04 3.93 4.08 1x6eA8 ARG 26 H 0.09 -0.05 -0.78 -0.55 8.46 7.17 1x6eA8 ARG 26 HA -0.09 0.24 0.94 -0.75 4.34 4.68 1x6eA8 ARG 26 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.79 1x6eA8 ARG 26 HB3 -0.08 -0.12 0.02 -0.04 1.80 1.58 1x6eA8 ARG 26 HG2 0.00 -0.00 -0.31 -0.04 1.67 1.32 1x6eA8 ARG 26 HG3 -0.01 0.04 -0.05 -0.04 1.67 1.60 1x6eA8 ARG 26 HD2 -0.04 -0.07 0.04 -0.04 3.22 3.10 1x6eA8 ARG 26 HD3 -0.02 0.10 0.03 -0.04 3.22 3.28 1x6eA8 SER 27 H -0.32 0.19 0.16 -0.55 8.46 7.95 1x6eA8 SER 27 HA -0.66 0.18 0.56 -0.75 4.49 3.82 1x6eA8 SER 27 HB2 -0.42 0.06 0.06 -0.04 3.95 3.61 1x6eA8 SER 27 HB3 -0.91 0.10 0.12 -0.04 3.93 3.20 1x6eA8 SER 28 H -0.16 0.13 0.06 -0.55 8.46 7.94 1x6eA8 SER 28 HA -0.09 0.10 0.34 -0.75 4.49 4.08 1x6eA8 SER 28 HB2 -0.07 0.09 -0.01 -0.04 3.95 3.92 1x6eA8 SER 28 HB3 -0.07 0.05 0.11 -0.04 3.93 3.99 1x6eA8 ILE 29 H -0.14 0.01 -0.53 -0.55 8.25 7.05 1x6eA8 ILE 29 HA -0.22 0.10 0.32 -0.75 4.18 3.63 1x6eA8 ILE 29 HB -0.18 0.07 -0.05 -0.04 1.89 1.69 1x6eA8 ILE 29 HG12 -0.10 0.07 -0.04 -0.04 1.49 1.39 1x6eA8 ILE 29 HG13 -0.09 -0.13 -0.06 -0.04 1.21 0.89 1x6eA8 ILE 29 HG23 -0.51 0.02 -0.07 -0.04 0.93 0.33 1x6eA8 ILE 29 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 1x6eA8 LEU 30 H -0.17 0.25 -0.29 -0.55 8.37 7.61 1x6eA8 LEU 30 HA -0.27 0.05 0.33 -0.75 4.35 3.70 1x6eA8 LEU 30 HB2 0.37 0.01 0.02 -0.04 1.64 2.01 1x6eA8 LEU 30 HB3 0.03 0.11 0.24 -0.04 1.64 1.99 1x6eA8 LEU 30 HG 0.16 -0.01 -0.38 -0.04 1.64 1.37 1x6eA8 LEU 30 HD13 0.38 0.03 -0.31 -0.04 0.93 0.98 1x6eA8 LEU 30 HD23 0.31 0.01 -0.02 -0.04 0.89 1.15 1x6eA8 VAL 31 H -0.04 0.60 0.01 -0.55 8.24 8.26 1x6eA8 VAL 31 HA 0.04 0.02 0.37 -0.75 4.13 3.80 1x6eA8 VAL 31 HB -0.04 0.07 0.08 -0.04 2.12 2.20 1x6eA8 VAL 31 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 1x6eA8 VAL 31 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 1x6eA8 GLN 32 H -0.08 0.52 -0.30 -0.55 8.47 8.06 1x6eA8 GLN 32 HA -0.04 0.01 0.42 -0.75 4.36 3.99 1x6eA8 GLN 32 HB2 -0.12 0.14 0.10 -0.04 2.15 2.22 1x6eA8 GLN 32 HB3 -0.07 -0.03 0.06 -0.04 2.02 1.93 1x6eA8 GLN 32 HG2 -0.06 0.03 0.09 -0.04 2.40 2.41 1x6eA8 GLN 32 HG3 -0.08 -0.07 -0.03 -0.04 2.39 2.18 1x6eA8 GLN 32 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.84 1x6eA8 GLN 32 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 1x6eA8 HIS 33 H -0.05 0.42 -0.44 -0.55 8.41 7.80 1x6eA8 HIS 33 HA -0.08 0.08 0.67 -0.75 4.63 4.54 1x6eA8 HIS 33 HB2 -0.27 -0.03 0.07 -0.04 3.26 2.99 1x6eA8 HIS 33 HB3 -0.24 0.11 0.17 -0.04 3.20 3.19 1x6eA8 HIS 33 HD2 0.31 -0.02 -0.16 -0.04 6.97 7.05 1x6eA8 HIS 33 HE1 0.09 0.02 0.01 -0.04 7.75 7.82 1x6eA8 GLN 34 H 0.04 0.36 -0.28 -0.55 8.47 8.05 1x6eA8 GLN 34 HA 0.20 0.06 0.67 -0.75 4.36 4.55 1x6eA8 GLN 34 HB2 0.06 0.13 0.19 -0.04 2.15 2.49 1x6eA8 GLN 34 HB3 0.08 -0.04 0.01 -0.04 2.02 2.04 1x6eA8 GLN 34 HG2 0.18 -0.12 -0.02 -0.04 2.40 2.40 1x6eA8 GLN 34 HG3 0.20 0.24 -0.18 -0.04 2.39 2.60 1x6eA8 GLN 34 HE21 0.16 -0.09 0.02 -0.04 6.97 7.01 1x6eA8 GLN 34 HE22 0.13 0.03 -0.00 -0.04 7.69 7.80 1x6eA8 ARG 35 H -0.00 0.46 0.04 -0.55 8.46 8.40 1x6eA8 ARG 35 HA 0.00 0.03 0.40 -0.75 4.34 4.02 1x6eA8 ARG 35 HB2 -0.02 0.01 0.01 -0.04 1.90 1.85 1x6eA8 ARG 35 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.85 1x6eA8 ARG 35 HG2 -0.04 0.08 0.14 -0.04 1.67 1.81 1x6eA8 ARG 35 HG3 -0.04 0.03 0.02 -0.04 1.67 1.63 1x6eA8 ARG 35 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.12 1x6eA8 ARG 35 HD3 -0.04 -0.00 0.11 -0.04 3.22 3.25 1x6eA8 VAL 36 H -0.09 0.21 -0.28 -0.55 8.24 7.54 1x6eA8 VAL 36 HA -0.08 0.03 0.28 -0.75 4.13 3.61 1x6eA8 VAL 36 HB -0.16 -0.01 -0.01 -0.04 2.12 1.90 1x6eA8 VAL 36 HG13 -0.10 0.03 0.10 -0.04 0.97 0.95 1x6eA8 VAL 36 HG23 -0.45 -0.02 -0.15 -0.04 0.95 0.29 1x6eA8 HIS 37 H -0.12 0.15 -0.63 -0.55 8.41 7.27 1x6eA8 HIS 37 HA -0.06 -0.03 0.27 -0.75 4.63 4.05 1x6eA8 HIS 37 HB2 -0.06 0.33 0.11 -0.04 3.26 3.61 1x6eA8 HIS 37 HB3 -0.04 -0.07 -0.05 -0.04 3.20 3.00 1x6eA8 HIS 37 HD2 -0.11 0.04 0.18 -0.04 6.97 7.03 1x6eA8 HIS 37 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.65 1x6eA8 THR 38 H 0.03 0.44 -0.28 -0.55 8.28 7.93 1x6eA8 THR 38 HA 0.00 -0.16 0.30 -0.75 4.39 3.78 1x6eA8 THR 38 HB -0.01 -0.03 0.16 -0.04 4.32 4.40 1x6eA8 THR 38 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.12 1x6eA8 GLY 39 H -0.01 -0.03 0.11 -0.55 8.43 7.96 1x6eA8 GLY 39 HA2 -0.01 0.02 0.49 -0.51 4.01 4.00 1x6eA8 GLY 39 HA3 0.00 0.14 0.40 -0.51 4.01 4.04 1x6eA8 GLU 40 H 0.01 0.28 0.15 -0.55 8.60 8.49 1x6eA8 GLU 40 HA 0.02 0.15 0.94 -0.75 4.29 4.64 1x6eA8 GLU 40 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.01 1x6eA8 GLU 40 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1x6eA8 GLU 40 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1x6eA8 GLU 40 HG3 0.01 0.02 0.00 -0.04 2.34 2.32 1x6eA8 LYS 41 H 0.05 0.17 0.13 -0.55 8.42 8.22 1x6eA8 LYS 41 HA 0.14 0.16 -0.20 -0.75 4.32 3.66 1x6eA8 LYS 41 HB2 -0.01 0.18 0.12 -0.04 1.87 2.11 1x6eA8 LYS 41 HB3 0.01 -0.14 -0.37 -0.04 1.79 1.25 1x6eA8 LYS 41 HG2 0.01 -0.12 -0.15 -0.04 1.46 1.16 1x6eA8 LYS 41 HG3 0.01 -0.16 -0.71 -0.04 1.46 0.56 1x6eA8 LYS 41 HD2 -0.07 0.03 -0.13 -0.04 1.69 1.48 1x6eA8 LYS 41 HD3 -0.03 0.01 -0.11 -0.04 1.68 1.51 1x6eA8 LYS 41 HE2 -0.02 0.27 -0.15 -0.04 2.99 3.04 1x6eA8 LYS 41 HE3 -0.06 -0.06 -0.05 -0.04 2.99 2.79 1x6eA8 PRO 42 HA -0.08 0.11 0.28 -0.51 4.44 4.24 1x6eA8 PRO 42 HB2 -0.34 0.02 -0.02 -0.04 2.28 1.89 1x6eA8 PRO 42 HB3 -0.14 0.02 -0.02 -0.04 2.02 1.83 1x6eA8 PRO 42 HG2 -0.77 0.02 -0.03 -0.04 2.03 1.21 1x6eA8 PRO 42 HG3 -0.18 0.08 -0.02 -0.04 2.03 1.87 1x6eA8 PRO 42 HD2 0.08 0.23 0.20 -0.04 3.68 4.14 1x6eA8 PRO 42 HD3 -0.02 0.04 -0.13 -0.04 3.65 3.51 1x6eA8 TYR 43 H 0.11 0.15 -0.55 -0.55 8.29 7.45 1x6eA8 TYR 43 HA 0.07 0.12 0.72 -0.75 4.56 4.72 1x6eA8 TYR 43 HB2 0.16 0.08 0.09 -0.04 3.06 3.35 1x6eA8 TYR 43 HB3 0.08 -0.01 -0.01 -0.04 2.98 2.99 1x6eA8 TYR 43 HD2 0.05 0.21 -0.11 -0.04 7.15 7.26 1x6eA8 TYR 43 HE2 0.02 0.10 0.05 -0.04 6.85 6.98 1x6eA8 LYS 44 H 0.12 0.22 0.16 -0.55 8.42 8.37 1x6eA8 LYS 44 HA 0.17 0.35 0.82 -0.75 4.32 4.92 1x6eA8 LYS 44 HB2 0.05 0.07 -0.08 -0.04 1.87 1.86 1x6eA8 LYS 44 HB3 0.07 -0.02 -0.05 -0.04 1.79 1.75 1x6eA8 LYS 44 HG2 0.07 -0.02 -0.15 -0.04 1.46 1.32 1x6eA8 LYS 44 HG3 0.04 -0.03 -0.19 -0.04 1.46 1.24 1x6eA8 LYS 44 HD2 0.01 0.02 -0.10 -0.04 1.69 1.57 1x6eA8 LYS 44 HD3 0.03 -0.00 -0.10 -0.04 1.68 1.56 1x6eA8 LYS 44 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.88 1x6eA8 LYS 44 HE3 0.03 0.04 -0.13 -0.04 2.99 2.90 1x6eA8 CYS 45 H 0.21 0.21 0.30 -0.55 8.50 8.67 1x6eA8 CYS 45 HA 0.18 0.13 0.76 -0.75 4.58 4.90 1x6eA8 CYS 45 HB2 0.47 0.18 0.09 -0.04 2.97 3.67 1x6eA8 CYS 45 HB3 0.30 -0.17 0.26 -0.04 2.97 3.32 1x6eA8 LEU 46 H 0.10 0.25 0.17 -0.55 8.37 8.34 1x6eA8 LEU 46 HA 0.05 0.14 0.37 -0.75 4.35 4.16 1x6eA8 LEU 46 HB2 0.06 -0.03 0.10 -0.04 1.64 1.73 1x6eA8 LEU 46 HB3 0.04 0.06 0.01 -0.04 1.64 1.70 1x6eA8 LEU 46 HG 0.04 0.02 -0.04 -0.04 1.64 1.62 1x6eA8 LEU 46 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 1x6eA8 LEU 46 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 1x6eA8 GLU 47 H 0.09 -0.07 -0.29 -0.55 8.60 7.79 1x6eA8 GLU 47 HA -0.00 0.12 0.42 -0.75 4.29 4.08 1x6eA8 GLU 47 HB2 0.13 -0.06 0.12 -0.04 2.09 2.24 1x6eA8 GLU 47 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.95 1x6eA8 GLU 47 HG2 -0.01 0.03 0.04 -0.04 2.34 2.35 1x6eA8 GLU 47 HG3 0.18 -0.00 0.05 -0.04 2.34 2.52 1x6eA8 CYS 48 H 0.04 -0.15 -0.11 -0.55 8.50 7.74 1x6eA8 CYS 48 HA -0.05 0.25 0.90 -0.75 4.58 4.93 1x6eA8 CYS 48 HB2 -0.03 0.04 0.02 -0.04 2.97 2.97 1x6eA8 CYS 48 HB3 -0.28 -0.00 -0.09 -0.04 2.97 2.55 1x6eA8 GLY 49 H 0.14 -0.19 0.04 -0.55 8.43 7.87 1x6eA8 GLY 49 HA2 0.07 0.11 0.43 -0.51 4.01 4.11 1x6eA8 GLY 49 HA3 0.03 0.23 0.94 -0.51 4.01 4.71 1x6eA8 LYS 50 H 0.10 -0.04 0.28 -0.55 8.42 8.21 1x6eA8 LYS 50 HA -0.14 0.12 0.55 -0.75 4.32 4.10 1x6eA8 LYS 50 HB2 -0.07 0.13 -0.28 -0.04 1.87 1.61 1x6eA8 LYS 50 HB3 -0.14 -0.07 -0.02 -0.04 1.79 1.51 1x6eA8 LYS 50 HG2 -0.95 0.13 -0.01 -0.04 1.46 0.59 1x6eA8 LYS 50 HG3 -0.30 0.04 0.15 -0.04 1.46 1.30 1x6eA8 LYS 50 HD2 -0.29 0.01 -0.02 -0.04 1.69 1.35 1x6eA8 LYS 50 HD3 -0.60 -0.04 -0.04 -0.04 1.68 0.96 1x6eA8 LYS 50 HE2 -0.13 0.02 0.03 -0.04 2.99 2.87 1x6eA8 LYS 50 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.85 1x6eA8 ALA 51 H -0.30 0.17 0.17 -0.55 8.40 7.90 1x6eA8 ALA 51 HA 0.03 0.36 0.86 -0.75 4.34 4.84 1x6eA8 ALA 51 HB3 -0.08 0.09 0.06 -0.04 1.41 1.44 1x6eA8 PHE 52 H 0.27 0.52 0.19 -0.55 8.34 8.77 1x6eA8 PHE 52 HA 0.02 0.13 0.88 -0.75 4.62 4.89 1x6eA8 PHE 52 HB2 0.04 0.01 0.08 -0.04 3.15 3.24 1x6eA8 PHE 52 HB3 -0.00 -0.10 0.03 -0.04 3.06 2.95 1x6eA8 PHE 52 HD2 0.00 0.13 -0.13 -0.04 7.28 7.24 1x6eA8 PHE 52 HE2 -0.12 0.02 -0.09 -0.04 7.38 7.15 1x6eA8 PHE 52 HZ -1.16 0.01 -0.08 -0.04 7.32 6.05 1x6eA8 SER 53 H 0.11 0.23 0.15 -0.55 8.46 8.40 1x6eA8 SER 53 HA 0.13 -0.09 0.49 -0.75 4.49 4.26 1x6eA8 SER 53 HB2 0.07 0.05 0.08 -0.04 3.95 4.11 1x6eA8 SER 53 HB3 0.06 0.06 0.16 -0.04 3.93 4.17 1x6eA8 GLN 54 H 0.12 0.07 -0.17 -0.55 8.47 7.94 1x6eA8 GLN 54 HA 0.02 0.28 0.98 -0.75 4.36 4.88 1x6eA8 GLN 54 HB2 -0.02 -0.03 0.02 -0.04 2.15 2.08 1x6eA8 GLN 54 HB3 -0.07 -0.07 0.09 -0.04 2.02 1.92 1x6eA8 GLN 54 HG2 0.03 0.09 -0.02 -0.04 2.40 2.46 1x6eA8 GLN 54 HG3 0.05 -0.07 -0.29 -0.04 2.39 2.04 1x6eA8 GLN 54 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 1x6eA8 GLN 54 HE22 0.02 0.04 -0.01 -0.04 7.69 7.69 1x6eA8 ASN 55 H -0.60 0.24 0.17 -0.55 8.53 7.79 1x6eA8 ASN 55 HA -0.70 0.15 0.50 -0.75 4.76 3.95 1x6eA8 ASN 55 HB2 -1.17 0.10 0.11 -0.04 2.88 1.88 1x6eA8 ASN 55 HB3 -0.45 -0.00 0.18 -0.04 2.79 2.48 1x6eA8 ASN 55 HD21 -0.09 0.04 -0.08 -0.04 7.03 6.86 1x6eA8 ASN 55 HD22 -0.13 0.01 -0.03 -0.04 7.74 7.56 1x6eA8 SER 56 H -0.21 0.14 0.01 -0.55 8.46 7.85 1x6eA8 SER 56 HA -0.12 0.09 0.32 -0.75 4.49 4.03 1x6eA8 SER 56 HB2 -0.07 -0.00 -0.02 -0.04 3.95 3.81 1x6eA8 SER 56 HB3 -0.07 0.08 0.07 -0.04 3.93 3.97 1x6eA8 GLY 57 H -0.14 0.03 -1.06 -0.55 8.43 6.72 1x6eA8 GLY 57 HA2 -0.08 0.15 0.61 -0.51 4.01 4.18 1x6eA8 GLY 57 HA3 -0.03 0.04 0.21 -0.51 4.01 3.71 1x6eA8 LEU 58 H -0.32 0.28 0.08 -0.55 8.37 7.86 1x6eA8 LEU 58 HA -2.12 0.09 0.36 -0.75 4.35 1.93 1x6eA8 LEU 58 HB2 -0.31 0.10 0.01 -0.04 1.64 1.40 1x6eA8 LEU 58 HB3 -0.25 0.01 0.20 -0.04 1.64 1.55 1x6eA8 LEU 58 HG -0.15 -0.03 -0.51 -0.04 1.64 0.90 1x6eA8 LEU 58 HD13 0.03 -0.02 -0.32 -0.04 0.93 0.58 1x6eA8 LEU 58 HD23 0.09 0.00 -0.14 -0.04 0.89 0.80 1x6eA8 ILE 59 H -0.24 0.55 -0.15 -0.55 8.25 7.87 1x6eA8 ILE 59 HA -0.11 0.06 0.39 -0.75 4.18 3.76 1x6eA8 ILE 59 HB -0.11 0.07 0.02 -0.04 1.89 1.82 1x6eA8 ILE 59 HG12 -0.08 0.01 -0.02 -0.04 1.49 1.36 1x6eA8 ILE 59 HG13 -0.15 0.11 -0.02 -0.04 1.21 1.11 1x6eA8 ILE 59 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1x6eA8 ILE 59 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.63 1x6eA8 ASN 60 H -0.15 0.29 -0.31 -0.55 8.53 7.82 1x6eA8 ASN 60 HA -0.08 0.03 0.40 -0.75 4.76 4.35 1x6eA8 ASN 60 HB2 -0.07 0.12 0.18 -0.04 2.88 3.06 1x6eA8 ASN 60 HB3 -0.06 0.11 0.03 -0.04 2.79 2.83 1x6eA8 ASN 60 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1x6eA8 ASN 60 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1x6eA8 HIS 61 H -0.16 0.28 -0.68 -0.55 8.41 7.30 1x6eA8 HIS 61 HA -0.12 0.12 0.63 -0.75 4.63 4.51 1x6eA8 HIS 61 HB2 0.02 -0.00 0.05 -0.04 3.26 3.29 1x6eA8 HIS 61 HB3 -0.47 0.12 0.10 -0.04 3.20 2.91 1x6eA8 HIS 61 HD2 0.28 -0.05 -0.12 -0.04 6.97 7.03 1x6eA8 HIS 61 HE1 0.21 0.03 -0.01 -0.04 7.75 7.94 1x6eA8 GLN 62 H -0.14 0.43 -0.38 -0.55 8.47 7.84 1x6eA8 GLN 62 HA -0.07 0.13 0.91 -0.75 4.36 4.57 1x6eA8 GLN 62 HB2 -0.05 0.13 0.21 -0.04 2.15 2.40 1x6eA8 GLN 62 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 1x6eA8 GLN 62 HG2 0.17 -0.13 0.02 -0.04 2.40 2.41 1x6eA8 GLN 62 HG3 0.03 0.32 -0.07 -0.04 2.39 2.62 1x6eA8 GLN 62 HE21 0.12 -0.19 0.08 -0.04 6.97 6.93 1x6eA8 GLN 62 HE22 0.06 0.05 0.03 -0.04 7.69 7.79 1x6eA8 ARG 63 H -0.14 0.42 0.09 -0.55 8.46 8.28 1x6eA8 ARG 63 HA -0.07 0.05 0.42 -0.75 4.34 3.99 1x6eA8 ARG 63 HB2 -0.06 -0.00 0.08 -0.04 1.90 1.87 1x6eA8 ARG 63 HB3 -0.07 0.02 0.10 -0.04 1.80 1.81 1x6eA8 ARG 63 HG2 -0.10 0.07 0.13 -0.04 1.67 1.73 1x6eA8 ARG 63 HG3 -0.11 0.06 -0.26 -0.04 1.67 1.33 1x6eA8 ARG 63 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1x6eA8 ARG 63 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 1x6eA8 ILE 64 H -0.31 0.10 -0.55 -0.55 8.25 6.95 1x6eA8 ILE 64 HA -0.13 0.07 0.39 -0.75 4.18 3.76 1x6eA8 ILE 64 HB -0.16 0.00 0.02 -0.04 1.89 1.72 1x6eA8 ILE 64 HG12 -1.26 -0.04 -0.13 -0.04 1.49 0.01 1x6eA8 ILE 64 HG13 -0.34 0.06 -0.45 -0.04 1.21 0.44 1x6eA8 ILE 64 HG23 -0.22 -0.02 0.03 -0.04 0.93 0.68 1x6eA8 ILE 64 HD13 -0.30 -0.01 -0.02 -0.04 0.88 0.52 1x6eA8 HIS 65 H -0.56 0.11 -0.35 -0.55 8.41 7.07 1x6eA8 HIS 65 HA -0.05 0.11 0.44 -0.75 4.63 4.38 1x6eA8 HIS 65 HB2 -0.04 0.00 0.12 -0.04 3.26 3.31 1x6eA8 HIS 65 HB3 -0.03 0.02 0.01 -0.04 3.20 3.16 1x6eA8 HIS 65 HD2 -0.08 0.04 -0.09 -0.04 6.97 6.79 1x6eA8 HIS 65 HE1 -0.39 -0.08 0.09 -0.04 7.75 7.33 1x6eA8 THR 66 H 0.03 0.28 -0.04 -0.55 8.28 8.00 1x6eA8 THR 66 HA 0.03 -0.03 0.30 -0.75 4.39 3.93 1x6eA8 THR 66 HB 0.00 -0.04 0.02 -0.04 4.32 4.25 1x6eA8 THR 66 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1x6eA8 SER 67 H -0.02 0.17 -0.56 -0.55 8.46 7.50 1x6eA8 SER 67 HA -0.01 -0.10 0.35 -0.75 4.49 3.98 1x6eA8 SER 67 HB2 -0.03 0.27 0.07 -0.04 3.95 4.22 1x6eA8 SER 67 HB3 -0.02 -0.10 0.02 -0.04 3.93 3.79 1x6eA8 GLY 68 H -0.00 0.02 0.23 -0.55 8.43 8.13 1x6eA8 GLY 68 HA2 0.00 -0.10 0.32 -0.51 4.01 3.72 1x6eA8 GLY 68 HA3 0.00 0.27 0.94 -0.51 4.01 4.72 1x6eA8 PRO 69 HA 0.00 0.04 0.42 -0.51 4.44 4.39 1x6eA8 PRO 69 HB2 0.00 0.05 0.07 -0.04 2.28 2.36 1x6eA8 PRO 69 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1x6eA8 PRO 69 HG2 0.00 0.05 -0.07 -0.04 2.03 1.97 1x6eA8 PRO 69 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1x6eA8 PRO 69 HD2 0.00 0.20 0.21 -0.04 3.68 4.06 1x6eA8 PRO 69 HD3 0.00 0.07 0.17 -0.04 3.65 3.86 1x6eA8 SER 70 H 0.00 0.11 0.13 -0.55 8.46 8.15 1x6eA8 SER 70 HA 0.00 0.16 0.80 -0.75 4.49 4.70 1x6eA8 SER 70 HB2 0.00 -0.06 -0.03 -0.04 3.95 3.82 1x6eA8 SER 70 HB3 0.00 0.03 0.04 -0.04 3.93 3.97 1x6eA8 SER 71 H 0.00 0.17 0.12 -0.55 8.46 8.21 1x6eA8 SER 71 HA 0.00 0.16 0.60 -0.75 4.49 4.50 1x6eA8 SER 71 HB2 0.00 0.08 0.02 -0.04 3.95 4.02 1x6eA8 SER 71 HB3 0.00 -0.07 0.14 -0.04 3.93 3.97 1x6eA8 GLY 72 H 0.00 0.07 0.01 -0.55 8.43 7.97 1x6eA8 GLY 72 HA2 0.00 0.29 0.72 -0.51 4.01 4.51 1x6eA8 GLY 72 HA3 0.00 0.04 0.15 -0.51 4.01 3.69