============================================================================= 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 14 0.900 -17.145 5.958 3.824 -99.200 -91.000 HIS 16 0.900 -19.265 -0.674 8.348 -99.200 -91.000 PHE 48 1.000 -6.607 -2.967 2.875 -99.200 -91.000 HIS 49 0.900 -15.460 -1.031 4.935 -99.200 -91.000 HIS 56 0.900 -3.861 -2.877 5.008 -99.200 -91.000 PHE 62 1.000 3.052 -8.463 0.747 -99.200 -91.000 PHE 72 1.000 22.363 4.526 11.712 -99.200 -91.000 PHE 76 1.000 20.267 -0.107 -0.766 -99.200 -91.000 HIS 86 0.900 18.730 -2.758 2.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yreA8 GLY -6 HA2 0.00 -0.10 0.21 -0.51 4.01 3.61 2yreA8 GLY -6 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 2yreA8 SER -5 H 0.00 0.15 0.03 -0.55 8.46 8.10 2yreA8 SER -5 HA 0.00 0.08 0.63 -0.75 4.49 4.45 2yreA8 SER -5 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2yreA8 SER -5 HB3 0.00 0.15 -0.09 -0.04 3.93 3.94 2yreA8 SER -4 H 0.00 0.30 0.19 -0.55 8.46 8.40 2yreA8 SER -4 HA 0.00 0.10 0.55 -0.75 4.49 4.38 2yreA8 SER -4 HB2 0.00 0.04 -0.27 -0.04 3.95 3.68 2yreA8 SER -4 HB3 0.00 0.08 -0.06 -0.04 3.93 3.90 2yreA8 GLY -3 H 0.00 0.09 0.07 -0.55 8.43 8.04 2yreA8 GLY -3 HA2 0.00 0.23 0.90 -0.51 4.01 4.63 2yreA8 GLY -3 HA3 0.00 -0.02 0.42 -0.51 4.01 3.90 2yreA8 SER -2 H 0.00 0.21 0.21 -0.55 8.46 8.33 2yreA8 SER -2 HA 0.00 0.18 0.75 -0.75 4.49 4.66 2yreA8 SER -2 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2yreA8 SER -2 HB3 0.00 0.04 -0.19 -0.04 3.93 3.74 2yreA8 SER -1 H 0.00 0.31 0.22 -0.55 8.46 8.45 2yreA8 SER -1 HA 0.00 0.09 0.45 -0.75 4.49 4.28 2yreA8 SER -1 HB2 0.00 -0.02 -0.19 -0.04 3.95 3.70 2yreA8 SER -1 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 2yreA8 GLY 0 H 0.00 0.10 0.05 -0.55 8.43 8.03 2yreA8 GLY 0 HA2 0.00 0.00 0.36 -0.51 4.01 3.87 2yreA8 GLY 0 HA3 0.00 0.23 0.90 -0.51 4.01 4.63 2yreA8 MET 1 H 0.00 0.18 0.18 -0.55 8.47 8.27 2yreA8 MET 1 HA 0.00 0.22 0.98 -0.75 4.52 4.96 2yreA8 MET 1 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 2yreA8 MET 1 HB3 0.00 0.03 -0.03 -0.04 2.03 1.99 2yreA8 MET 1 HG2 0.00 0.05 -0.00 -0.04 2.63 2.64 2yreA8 MET 1 HG3 0.00 -0.02 -0.30 -0.04 2.56 2.21 2yreA8 MET 1 HE3 0.00 -0.04 -0.01 -0.04 2.10 2.01 2yreA8 GLU 2 H 0.00 0.26 0.11 -0.55 8.60 8.42 2yreA8 GLU 2 HA 0.00 0.08 0.65 -0.75 4.29 4.27 2yreA8 GLU 2 HB2 0.00 -0.02 -0.05 -0.04 2.09 1.98 2yreA8 GLU 2 HB3 0.00 0.03 -0.04 -0.04 1.99 1.95 2yreA8 GLU 2 HG2 0.00 0.03 0.13 -0.04 2.34 2.46 2yreA8 GLU 2 HG3 0.00 -0.00 -0.46 -0.04 2.34 1.84 2yreA8 GLU 3 H -0.00 0.22 0.14 -0.55 8.60 8.41 2yreA8 GLU 3 HA 0.00 0.18 0.85 -0.75 4.29 4.57 2yreA8 GLU 3 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.16 2yreA8 GLU 3 HB3 -0.00 -0.01 -0.12 -0.04 1.99 1.82 2yreA8 GLU 3 HG2 -0.00 -0.09 -0.04 -0.04 2.34 2.17 2yreA8 GLU 3 HG3 -0.01 0.23 -0.25 -0.04 2.34 2.27 2yreA8 GLU 4 H -0.00 0.10 0.15 -0.55 8.60 8.29 2yreA8 GLU 4 HA -0.01 0.03 0.43 -0.75 4.29 3.99 2yreA8 GLU 4 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 2yreA8 GLU 4 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.02 2yreA8 GLU 4 HG2 -0.08 0.16 -0.11 -0.04 2.34 2.27 2yreA8 GLU 4 HG3 -0.03 -0.02 0.09 -0.04 2.34 2.34 2yreA8 LEU 5 H -0.05 0.12 0.22 -0.55 8.37 8.11 2yreA8 LEU 5 HA -0.05 0.19 0.90 -0.75 4.35 4.64 2yreA8 LEU 5 HB2 -0.02 0.04 0.10 -0.04 1.64 1.71 2yreA8 LEU 5 HB3 -0.03 -0.11 0.18 -0.04 1.64 1.64 2yreA8 LEU 5 HG -0.01 0.18 -0.16 -0.04 1.64 1.61 2yreA8 LEU 5 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 2yreA8 LEU 5 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.83 2yreA8 GLN 6 H -0.06 0.10 0.13 -0.55 8.47 8.09 2yreA8 GLN 6 HA -0.18 0.09 0.46 -0.75 4.36 3.98 2yreA8 GLN 6 HB2 -0.04 -0.05 0.08 -0.04 2.15 2.10 2yreA8 GLN 6 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2yreA8 GLN 6 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.32 2yreA8 GLN 6 HG3 -0.01 -0.04 -0.37 -0.04 2.39 1.94 2yreA8 GLN 6 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 2yreA8 GLN 6 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.65 2yreA8 HIS 7 H -0.04 0.10 0.11 -0.55 8.41 8.03 2yreA8 HIS 7 HA -0.01 0.35 1.03 -0.75 4.63 5.24 2yreA8 HIS 7 HB2 -0.06 -0.19 0.23 -0.04 3.26 3.20 2yreA8 HIS 7 HB3 -0.03 0.23 0.18 -0.04 3.20 3.55 2yreA8 HIS 7 HD2 -0.04 -0.17 -0.01 -0.04 6.97 6.70 2yreA8 HIS 7 HE1 0.00 0.01 -0.12 -0.04 7.75 7.60 2yreA8 SER 8 H 0.09 0.27 0.12 -0.55 8.46 8.39 2yreA8 SER 8 HA 0.03 0.04 0.29 -0.75 4.49 4.11 2yreA8 SER 8 HB2 0.04 0.03 0.12 -0.04 3.95 4.09 2yreA8 SER 8 HB3 0.05 -0.05 0.11 -0.04 3.93 4.00 2yreA8 HIS 9 H 0.12 0.41 -0.31 -0.55 8.41 8.08 2yreA8 HIS 9 HA -0.01 0.11 0.41 -0.75 4.63 4.39 2yreA8 HIS 9 HB2 -0.04 -0.04 -0.12 -0.04 3.26 3.03 2yreA8 HIS 9 HB3 -0.10 0.07 0.02 -0.04 3.20 3.15 2yreA8 HIS 9 HD2 0.00 0.02 -0.07 -0.04 6.97 6.88 2yreA8 HIS 9 HE1 0.32 0.01 -0.08 -0.04 7.75 7.95 2yreA8 CYS 10 H 0.08 0.10 0.12 -0.55 8.50 8.24 2yreA8 CYS 10 HA -0.15 0.04 0.41 -0.75 4.58 4.11 2yreA8 CYS 10 HB2 0.02 -0.03 0.21 -0.04 2.97 3.13 2yreA8 CYS 10 HB3 -0.04 -0.01 0.10 -0.04 2.97 2.98 2yreA8 VAL 11 H 0.01 0.58 -0.10 -0.55 8.24 8.18 2yreA8 VAL 11 HA -0.00 -0.03 0.33 -0.75 4.13 3.68 2yreA8 VAL 11 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 2yreA8 VAL 11 HG13 -0.00 -0.05 -0.14 -0.04 0.97 0.74 2yreA8 VAL 11 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.75 2yreA8 ASN 12 H -0.08 0.48 -0.79 -0.55 8.53 7.60 2yreA8 ASN 12 HA -0.04 0.11 0.89 -0.75 4.76 4.98 2yreA8 ASN 12 HB2 -0.04 -0.11 0.21 -0.04 2.88 2.90 2yreA8 ASN 12 HB3 -0.03 -0.04 0.00 -0.04 2.79 2.68 2yreA8 ASN 12 HD21 -0.02 -0.11 0.06 -0.04 7.03 6.93 2yreA8 ASN 12 HD22 -0.01 -0.22 -0.05 -0.04 7.74 7.42 2yreA8 CYS 13 H -0.06 0.74 -0.03 -0.55 8.50 8.60 2yreA8 CYS 13 HA -0.10 0.03 0.98 -0.75 4.58 4.74 2yreA8 CYS 13 HB2 -0.62 0.03 -0.21 -0.04 2.97 2.12 2yreA8 CYS 13 HB3 -0.02 -0.02 0.18 -0.04 2.97 3.07 2yreA8 VAL 14 H -0.00 0.03 0.16 -0.55 8.24 7.89 2yreA8 VAL 14 HA 0.05 0.25 0.91 -0.75 4.13 4.58 2yreA8 VAL 14 HB 0.03 -0.00 0.04 -0.04 2.12 2.14 2yreA8 VAL 14 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 2yreA8 VAL 14 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 2yreA8 SER 15 H 0.02 -0.07 0.12 -0.55 8.46 7.99 2yreA8 SER 15 HA 0.02 0.02 0.40 -0.75 4.49 4.17 2yreA8 SER 15 HB2 0.04 -0.02 0.10 -0.04 3.95 4.03 2yreA8 SER 15 HB3 0.02 -0.02 -0.18 -0.04 3.93 3.71 2yreA8 ARG 16 H 0.02 0.10 0.22 -0.55 8.46 8.25 2yreA8 ARG 16 HA 0.00 0.31 0.55 -0.75 4.34 4.44 2yreA8 ARG 16 HB2 0.02 0.08 0.21 -0.04 1.90 2.16 2yreA8 ARG 16 HB3 -0.00 -0.08 0.22 -0.04 1.80 1.89 2yreA8 ARG 16 HG2 -0.04 0.03 -0.26 -0.04 1.67 1.35 2yreA8 ARG 16 HG3 -0.03 -0.16 0.17 -0.04 1.67 1.61 2yreA8 ARG 16 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 2yreA8 ARG 16 HD3 -0.00 0.07 0.07 -0.04 3.22 3.32 2yreA8 ARG 17 H -0.01 0.07 -0.03 -0.55 8.46 7.94 2yreA8 ARG 17 HA -0.04 0.16 0.44 -0.75 4.34 4.14 2yreA8 ARG 17 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 2yreA8 ARG 17 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.85 2yreA8 ARG 17 HG2 -0.02 0.00 0.03 -0.04 1.67 1.64 2yreA8 ARG 17 HG3 -0.02 0.05 0.00 -0.04 1.67 1.65 2yreA8 ARG 17 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 2yreA8 ARG 17 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.12 2yreA8 CYS 18 H -0.03 0.57 -1.00 -0.55 8.50 7.49 2yreA8 CYS 18 HA 0.04 -0.06 0.31 -0.75 4.58 4.11 2yreA8 CYS 18 HB2 0.11 0.01 0.01 -0.04 2.97 3.05 2yreA8 CYS 18 HB3 -0.02 0.13 0.07 -0.04 2.97 3.11 2yreA8 MET 19 H 0.03 0.13 0.12 -0.55 8.47 8.20 2yreA8 MET 19 HA -0.01 0.23 0.79 -0.75 4.52 4.77 2yreA8 MET 19 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.23 2yreA8 MET 19 HB3 -0.01 0.09 0.01 -0.04 2.03 2.09 2yreA8 MET 19 HG2 0.02 -0.05 0.03 -0.04 2.63 2.58 2yreA8 MET 19 HG3 0.00 -0.02 0.09 -0.04 2.56 2.59 2yreA8 MET 19 HE3 0.00 0.03 0.03 -0.04 2.10 2.12 2yreA8 THR 20 H 0.03 0.12 -0.44 -0.55 8.28 7.45 2yreA8 THR 20 HA -0.01 0.10 0.64 -0.75 4.39 4.37 2yreA8 THR 20 HB -0.14 -0.01 -0.05 -0.04 4.32 4.09 2yreA8 THR 20 HG23 -0.22 -0.02 -0.11 -0.04 1.22 0.83 2yreA8 ARG 21 H -0.05 0.10 0.11 -0.55 8.46 8.07 2yreA8 ARG 21 HA -0.05 0.12 0.33 -0.75 4.34 3.99 2yreA8 ARG 21 HB2 -0.03 0.01 0.11 -0.04 1.90 1.95 2yreA8 ARG 21 HB3 -0.05 -0.07 0.07 -0.04 1.80 1.71 2yreA8 ARG 21 HG2 -0.04 0.08 -0.22 -0.04 1.67 1.44 2yreA8 ARG 21 HG3 -0.03 0.02 0.00 -0.04 1.67 1.62 2yreA8 ARG 21 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.08 2yreA8 ARG 21 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.13 2yreA8 PRO 22 HA -0.12 -0.05 0.05 -0.51 4.44 3.80 2yreA8 PRO 22 HB2 -0.05 0.02 -0.10 -0.04 2.28 2.11 2yreA8 PRO 22 HB3 -0.03 0.00 -0.47 -0.04 2.02 1.48 2yreA8 PRO 22 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 2yreA8 PRO 22 HG3 -0.03 -0.00 0.03 -0.04 2.03 1.99 2yreA8 PRO 22 HD2 -0.04 0.04 0.16 -0.04 3.68 3.80 2yreA8 PRO 22 HD3 -0.04 0.27 0.15 -0.04 3.65 3.99 2yreA8 GLU 23 H -0.15 0.13 0.31 -0.55 8.60 8.34 2yreA8 GLU 23 HA -0.06 0.26 0.87 -0.75 4.29 4.60 2yreA8 GLU 23 HB2 -0.10 -0.28 0.25 -0.04 2.09 1.92 2yreA8 GLU 23 HB3 -0.06 -0.13 0.14 -0.04 1.99 1.89 2yreA8 GLU 23 HG2 -0.06 0.11 -0.08 -0.04 2.34 2.27 2yreA8 GLU 23 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.27 2yreA8 PRO 24 HA -0.03 0.12 0.38 -0.51 4.44 4.40 2yreA8 PRO 24 HB2 -0.01 0.04 0.15 -0.04 2.28 2.43 2yreA8 PRO 24 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 2yreA8 PRO 24 HG2 -0.02 0.00 0.00 -0.04 2.03 1.98 2yreA8 PRO 24 HG3 -0.02 0.07 0.08 -0.04 2.03 2.13 2yreA8 PRO 24 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 2yreA8 PRO 24 HD3 -0.03 0.21 0.21 -0.04 3.65 3.99 2yreA8 GLY 25 H -0.10 -0.06 -1.19 -0.55 8.43 6.54 2yreA8 GLY 25 HA2 0.05 0.15 0.41 -0.51 4.01 4.11 2yreA8 GLY 25 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 2yreA8 ILE 26 H -0.05 0.10 0.04 -0.55 8.25 7.79 2yreA8 ILE 26 HA 0.01 0.02 0.43 -0.75 4.18 3.88 2yreA8 ILE 26 HB -0.06 -0.05 0.21 -0.04 1.89 1.96 2yreA8 ILE 26 HG12 -0.01 0.07 0.04 -0.04 1.49 1.55 2yreA8 ILE 26 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 2yreA8 ILE 26 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2yreA8 ILE 26 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.87 2yreA8 SER 27 H -0.17 0.07 0.13 -0.55 8.46 7.94 2yreA8 SER 27 HA -0.24 0.07 0.92 -0.75 4.49 4.49 2yreA8 SER 27 HB2 -0.60 -0.03 -0.10 -0.04 3.95 3.18 2yreA8 SER 27 HB3 -0.34 0.14 0.01 -0.04 3.93 3.70 2yreA8 CYS 28 H -0.22 0.10 0.17 -0.55 8.50 8.00 2yreA8 CYS 28 HA -0.12 0.29 0.92 -0.75 4.58 4.92 2yreA8 CYS 28 HB2 0.07 -0.00 0.14 -0.04 2.97 3.14 2yreA8 CYS 28 HB3 -0.26 0.06 -0.08 -0.04 2.97 2.65 2yreA8 ASP 29 H 0.03 0.13 0.15 -0.55 8.40 8.16 2yreA8 ASP 29 HA 0.01 0.15 0.50 -0.75 4.63 4.53 2yreA8 ASP 29 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 2yreA8 ASP 29 HB3 -0.01 0.09 0.11 -0.04 2.70 2.84 2yreA8 LEU 30 H -0.06 0.20 0.20 -0.55 8.37 8.16 2yreA8 LEU 30 HA -0.16 -0.03 0.76 -0.75 4.35 4.17 2yreA8 LEU 30 HB2 -0.15 0.05 0.13 -0.04 1.64 1.62 2yreA8 LEU 30 HB3 -0.20 0.02 -0.14 -0.04 1.64 1.27 2yreA8 LEU 30 HG -0.73 -0.03 -0.09 -0.04 1.64 0.75 2yreA8 LEU 30 HD13 -0.17 0.03 0.04 -0.04 0.93 0.79 2yreA8 LEU 30 HD23 -0.46 0.04 -0.37 -0.04 0.89 0.05 2yreA8 ILE 31 H -0.17 0.50 0.23 -0.55 8.25 8.26 2yreA8 ILE 31 HA -0.14 0.15 0.89 -0.75 4.18 4.33 2yreA8 ILE 31 HB -0.10 0.09 0.02 -0.04 1.89 1.86 2yreA8 ILE 31 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 2yreA8 ILE 31 HG13 -0.06 0.01 0.14 -0.04 1.21 1.25 2yreA8 ILE 31 HG23 -0.03 0.03 -0.28 -0.04 0.93 0.60 2yreA8 ILE 31 HD13 -0.12 0.04 -0.27 -0.04 0.88 0.50 2yreA8 GLY 32 H -0.19 0.14 0.13 -0.55 8.43 7.98 2yreA8 GLY 32 HA2 -0.47 0.08 0.68 -0.51 4.01 3.79 2yreA8 GLY 32 HA3 -0.23 0.04 0.33 -0.51 4.01 3.65 2yreA8 CYS 33 H -0.51 0.41 0.34 -0.55 8.50 8.19 2yreA8 CYS 33 HA 0.06 0.14 0.40 -0.75 4.58 4.44 2yreA8 CYS 33 HB2 0.14 0.17 0.21 -0.04 2.97 3.44 2yreA8 CYS 33 HB3 -0.02 -0.29 0.14 -0.04 2.97 2.75 2yreA8 PRO 34 HA 0.00 0.16 0.46 -0.51 4.44 4.55 2yreA8 PRO 34 HB2 0.05 0.05 0.07 -0.04 2.28 2.41 2yreA8 PRO 34 HB3 0.04 0.06 0.14 -0.04 2.02 2.22 2yreA8 PRO 34 HG2 0.11 0.03 0.00 -0.04 2.03 2.13 2yreA8 PRO 34 HG3 0.10 0.07 0.05 -0.04 2.03 2.22 2yreA8 PRO 34 HD2 0.25 0.02 0.21 -0.04 3.68 4.12 2yreA8 PRO 34 HD3 0.13 0.21 0.16 -0.04 3.65 4.11 2yreA8 LEU 35 H 0.05 -0.05 -0.61 -0.55 8.37 7.22 2yreA8 LEU 35 HA 0.09 0.31 0.80 -0.75 4.35 4.79 2yreA8 LEU 35 HB2 0.09 -0.12 -0.02 -0.04 1.64 1.55 2yreA8 LEU 35 HB3 0.36 0.07 0.08 -0.04 1.64 2.11 2yreA8 LEU 35 HG 0.12 -0.06 -0.24 -0.04 1.64 1.42 2yreA8 LEU 35 HD13 0.18 0.00 -0.17 -0.04 0.93 0.90 2yreA8 LEU 35 HD23 0.13 0.04 -0.09 -0.04 0.89 0.93 2yreA8 VAL 36 H -0.05 0.39 -0.32 -0.55 8.24 7.71 2yreA8 VAL 36 HA -0.11 0.02 0.29 -0.75 4.13 3.57 2yreA8 VAL 36 HB -0.05 -0.01 0.14 -0.04 2.12 2.16 2yreA8 VAL 36 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 2yreA8 VAL 36 HG23 0.03 0.02 -0.23 -0.04 0.95 0.73 2yreA8 CYS 37 H -0.29 -0.08 -0.51 -0.55 8.50 7.07 2yreA8 CYS 37 HA -1.63 0.18 0.35 -0.75 4.58 2.73 2yreA8 CYS 37 HB2 -0.33 0.02 0.05 -0.04 2.97 2.68 2yreA8 CYS 37 HB3 -0.32 -0.07 0.00 -0.04 2.97 2.54 2yreA8 GLY 38 H -0.16 -0.11 -0.34 -0.55 8.43 7.28 2yreA8 GLY 38 HA2 -0.08 0.01 0.20 -0.51 4.01 3.63 2yreA8 GLY 38 HA3 -0.06 0.26 0.79 -0.51 4.01 4.49 2yreA8 ALA 39 H -0.08 0.01 0.11 -0.55 8.40 7.90 2yreA8 ALA 39 HA -0.01 0.16 0.64 -0.75 4.34 4.38 2yreA8 ALA 39 HB3 0.18 0.04 -0.11 -0.04 1.41 1.47 2yreA8 VAL 40 H -0.06 0.22 0.11 -0.55 8.24 7.95 2yreA8 VAL 40 HA -0.48 0.11 0.94 -0.75 4.13 3.95 2yreA8 VAL 40 HB -0.11 0.03 0.08 -0.04 2.12 2.08 2yreA8 VAL 40 HG13 -0.20 0.01 -0.22 -0.04 0.97 0.52 2yreA8 VAL 40 HG23 -0.14 -0.00 -0.17 -0.04 0.95 0.60 2yreA8 PHE 41 H -0.99 0.43 0.22 -0.55 8.34 7.44 2yreA8 PHE 41 HA -0.08 0.25 0.88 -0.75 4.62 4.91 2yreA8 PHE 41 HB2 -0.02 -0.04 -0.05 -0.04 3.15 3.00 2yreA8 PHE 41 HB3 -0.09 0.10 -0.09 -0.04 3.06 2.93 2yreA8 PHE 41 HD2 -0.30 0.00 -0.31 -0.04 7.28 6.62 2yreA8 PHE 41 HE2 -0.51 -0.03 -0.05 -0.04 7.38 6.76 2yreA8 PHE 41 HZ -0.14 -0.11 0.05 -0.04 7.32 7.08 2yreA8 HIS 42 H 0.23 0.21 0.16 -0.55 8.41 8.46 2yreA8 HIS 42 HA 0.07 0.14 0.51 -0.75 4.63 4.60 2yreA8 HIS 42 HB2 0.14 0.00 0.21 -0.04 3.26 3.57 2yreA8 HIS 42 HB3 0.15 -0.09 0.06 -0.04 3.20 3.28 2yreA8 HIS 42 HD2 0.12 0.12 0.08 -0.04 6.97 7.25 2yreA8 HIS 42 HE1 0.01 0.13 0.02 -0.04 7.75 7.87 2yreA8 SER 43 H 0.13 0.53 0.34 -0.55 8.46 8.91 2yreA8 SER 43 HA 0.12 0.09 0.38 -0.75 4.49 4.32 2yreA8 SER 43 HB2 0.08 0.03 0.04 -0.04 3.95 4.06 2yreA8 SER 43 HB3 0.06 0.07 0.10 -0.04 3.93 4.12 2yreA8 CYS 44 H 0.20 0.05 -0.37 -0.55 8.50 7.83 2yreA8 CYS 44 HA 0.06 0.12 0.41 -0.75 4.58 4.42 2yreA8 CYS 44 HB2 -0.08 0.10 0.01 -0.04 2.97 2.96 2yreA8 CYS 44 HB3 0.10 0.01 0.05 -0.04 2.97 3.08 2yreA8 LYS 45 H 0.20 0.16 -0.21 -0.55 8.42 8.02 2yreA8 LYS 45 HA 0.06 0.08 0.46 -0.75 4.32 4.16 2yreA8 LYS 45 HB2 0.26 0.04 0.11 -0.04 1.87 2.23 2yreA8 LYS 45 HB3 0.09 -0.00 0.03 -0.04 1.79 1.87 2yreA8 LYS 45 HG2 0.16 -0.13 0.03 -0.04 1.46 1.48 2yreA8 LYS 45 HG3 0.21 0.05 0.08 -0.04 1.46 1.76 2yreA8 LYS 45 HD2 0.06 0.09 0.00 -0.04 1.69 1.80 2yreA8 LYS 45 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.66 2yreA8 LYS 45 HE2 0.05 -0.01 -0.32 -0.04 2.99 2.67 2yreA8 LYS 45 HE3 0.02 0.13 -0.17 -0.04 2.99 2.93 2yreA8 ALA 46 H 0.27 0.59 -0.27 -0.55 8.40 8.45 2yreA8 ALA 46 HA -0.19 -0.06 0.25 -0.75 4.34 3.59 2yreA8 ALA 46 HB3 0.32 0.10 0.04 -0.04 1.41 1.82 2yreA8 ASP 47 H 0.07 0.27 -0.23 -0.55 8.40 7.96 2yreA8 ASP 47 HA 0.03 -0.00 0.31 -0.75 4.63 4.22 2yreA8 ASP 47 HB2 0.01 0.02 -0.04 -0.04 2.71 2.66 2yreA8 ASP 47 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 2yreA8 GLU 48 H -0.00 0.26 -0.34 -0.55 8.60 7.97 2yreA8 GLU 48 HA -0.03 0.05 0.52 -0.75 4.29 4.08 2yreA8 GLU 48 HB2 -0.01 0.08 0.22 -0.04 2.09 2.34 2yreA8 GLU 48 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 2yreA8 GLU 48 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.26 2yreA8 GLU 48 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2yreA8 HIS 49 H -0.08 0.62 0.06 -0.55 8.41 8.45 2yreA8 HIS 49 HA -0.22 -0.01 0.34 -0.75 4.63 3.98 2yreA8 HIS 49 HB2 -0.65 -0.03 -0.02 -0.04 3.26 2.53 2yreA8 HIS 49 HB3 -1.06 0.05 0.05 -0.04 3.20 2.20 2yreA8 HIS 49 HD2 -0.49 0.02 -0.14 -0.04 6.97 6.31 2yreA8 HIS 49 HE1 0.07 0.03 -0.11 -0.04 7.75 7.70 2yreA8 ARG 50 H -0.10 0.71 -0.16 -0.55 8.46 8.36 2yreA8 ARG 50 HA -0.07 -0.16 0.31 -0.75 4.34 3.66 2yreA8 ARG 50 HB2 -0.01 0.27 0.02 -0.04 1.90 2.13 2yreA8 ARG 50 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.71 2yreA8 ARG 50 HG2 0.12 -0.14 0.00 -0.04 1.67 1.61 2yreA8 ARG 50 HG3 0.08 0.08 -0.07 -0.04 1.67 1.71 2yreA8 ARG 50 HD2 0.09 -0.09 -0.16 -0.04 3.22 3.02 2yreA8 ARG 50 HD3 0.04 0.13 -0.05 -0.04 3.22 3.30 2yreA8 LEU 51 H -0.09 0.43 -0.42 -0.55 8.37 7.73 2yreA8 LEU 51 HA -0.05 -0.01 0.35 -0.75 4.35 3.89 2yreA8 LEU 51 HB2 -0.07 0.03 0.17 -0.04 1.64 1.73 2yreA8 LEU 51 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.53 2yreA8 LEU 51 HG -0.04 0.18 0.24 -0.04 1.64 1.98 2yreA8 LEU 51 HD13 -0.03 -0.06 0.07 -0.04 0.93 0.87 2yreA8 LEU 51 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 2yreA8 LEU 52 H -0.19 0.31 0.00 -0.55 8.37 7.95 2yreA8 LEU 52 HA -0.08 0.06 0.53 -0.75 4.35 4.10 2yreA8 LEU 52 HB2 -0.23 -0.04 0.09 -0.04 1.64 1.42 2yreA8 LEU 52 HB3 -0.09 -0.06 0.02 -0.04 1.64 1.47 2yreA8 LEU 52 HG -0.07 0.00 -0.02 -0.04 1.64 1.51 2yreA8 LEU 52 HD13 -0.11 0.03 0.02 -0.04 0.93 0.82 2yreA8 LEU 52 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 2yreA8 CYS 53 H -0.50 0.58 -0.07 -0.55 8.50 7.97 2yreA8 CYS 53 HA -0.19 -0.03 0.30 -0.75 4.58 3.90 2yreA8 CYS 53 HB2 -0.70 -0.04 -0.09 -0.04 2.97 2.10 2yreA8 CYS 53 HB3 -0.10 0.21 0.12 -0.04 2.97 3.16 2yreA8 PRO 54 HA 0.05 0.19 0.51 -0.51 4.44 4.67 2yreA8 PRO 54 HB2 0.14 -0.07 0.05 -0.04 2.28 2.36 2yreA8 PRO 54 HB3 0.08 0.09 0.13 -0.04 2.02 2.27 2yreA8 PRO 54 HG2 0.38 -0.00 0.07 -0.04 2.03 2.43 2yreA8 PRO 54 HG3 0.14 0.08 0.07 -0.04 2.03 2.28 2yreA8 PRO 54 HD2 0.10 -0.03 0.19 -0.04 3.68 3.90 2yreA8 PRO 54 HD3 0.04 0.20 0.12 -0.04 3.65 3.97 2yreA8 PHE 55 H 0.34 0.02 -0.28 -0.55 8.34 7.87 2yreA8 PHE 55 HA 0.02 0.05 0.61 -0.75 4.62 4.55 2yreA8 PHE 55 HB2 0.07 -0.12 0.07 -0.04 3.15 3.13 2yreA8 PHE 55 HB3 0.04 0.02 -0.07 -0.04 3.06 3.02 2yreA8 PHE 55 HD2 0.04 -0.08 -0.05 -0.04 7.28 7.15 2yreA8 PHE 55 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 2yreA8 PHE 55 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 2yreA8 GLU 56 H 0.16 -0.05 -0.14 -0.55 8.60 8.02 2yreA8 GLU 56 HA 0.09 -0.12 0.27 -0.75 4.29 3.77 2yreA8 GLU 56 HB2 0.03 -0.14 0.14 -0.04 2.09 2.07 2yreA8 GLU 56 HB3 0.01 0.28 -0.07 -0.04 1.99 2.17 2yreA8 GLU 56 HG2 -0.00 -0.05 -0.27 -0.04 2.34 1.98 2yreA8 GLU 56 HG3 0.01 0.17 -0.15 -0.04 2.34 2.33 2yreA8 ARG 57 H 0.04 -0.01 0.09 -0.55 8.46 8.02 2yreA8 ARG 57 HA 0.01 -0.01 0.19 -0.75 4.34 3.78 2yreA8 ARG 57 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 2yreA8 ARG 57 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 2yreA8 ARG 57 HG2 0.00 0.02 -0.34 -0.04 1.67 1.31 2yreA8 ARG 57 HG3 -0.00 -0.02 -0.23 -0.04 1.67 1.38 2yreA8 ARG 57 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.09 2yreA8 ARG 57 HD3 -0.01 0.02 -0.12 -0.04 3.22 3.07 2yreA8 VAL 58 H -0.00 0.48 0.13 -0.55 8.24 8.29 2yreA8 VAL 58 HA 0.00 0.16 0.84 -0.75 4.13 4.38 2yreA8 VAL 58 HB 0.01 0.01 0.05 -0.04 2.12 2.15 2yreA8 VAL 58 HG13 0.00 0.03 -0.31 -0.04 0.97 0.66 2yreA8 VAL 58 HG23 0.00 -0.07 -0.07 -0.04 0.95 0.77 2yreA8 PRO 59 HA 0.02 0.10 0.54 -0.51 4.44 4.58 2yreA8 PRO 59 HB2 0.03 0.07 -0.01 -0.04 2.28 2.33 2yreA8 PRO 59 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2yreA8 PRO 59 HG2 0.02 0.02 0.05 -0.04 2.03 2.07 2yreA8 PRO 59 HG3 0.01 0.02 0.06 -0.04 2.03 2.09 2yreA8 PRO 59 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 2yreA8 PRO 59 HD3 0.01 0.14 0.14 -0.04 3.65 3.89 2yreA8 CYS 60 H 0.05 0.47 0.22 -0.55 8.50 8.69 2yreA8 CYS 60 HA 0.07 -0.02 0.34 -0.75 4.58 4.22 2yreA8 CYS 60 HB2 0.10 0.12 0.07 -0.04 2.97 3.23 2yreA8 CYS 60 HB3 0.11 0.00 -0.01 -0.04 2.97 3.04 2yreA8 LEU 61 H 0.05 0.12 0.17 -0.55 8.37 8.17 2yreA8 LEU 61 HA 0.04 0.14 0.39 -0.75 4.35 4.17 2yreA8 LEU 61 HB2 0.02 -0.06 0.13 -0.04 1.64 1.69 2yreA8 LEU 61 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 2yreA8 LEU 61 HG 0.02 0.03 0.11 -0.04 1.64 1.76 2yreA8 LEU 61 HD13 0.00 0.00 0.00 -0.04 0.93 0.89 2yreA8 LEU 61 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 2yreA8 ASN 62 H 0.04 0.03 -0.51 -0.55 8.53 7.54 2yreA8 ASN 62 HA 0.19 0.16 0.64 -0.75 4.76 4.99 2yreA8 ASN 62 HB2 -0.03 -0.05 0.14 -0.04 2.88 2.90 2yreA8 ASN 62 HB3 -0.13 0.12 -0.04 -0.04 2.79 2.69 2yreA8 ASN 62 HD21 -0.12 0.10 -0.09 -0.04 7.03 6.87 2yreA8 ASN 62 HD22 -0.10 0.00 -0.07 -0.04 7.74 7.53 2yreA8 SER 63 H 0.09 0.54 -0.62 -0.55 8.46 7.93 2yreA8 SER 63 HA 0.10 -0.02 0.40 -0.75 4.49 4.21 2yreA8 SER 63 HB2 0.05 -0.03 0.05 -0.04 3.95 3.98 2yreA8 SER 63 HB3 0.06 0.19 -0.03 -0.04 3.93 4.10 2yreA8 ASP 64 H 0.14 0.07 -0.48 -0.55 8.40 7.59 2yreA8 ASP 64 HA 0.02 0.12 0.43 -0.75 4.63 4.45 2yreA8 ASP 64 HB2 0.03 0.01 0.06 -0.04 2.71 2.77 2yreA8 ASP 64 HB3 -0.06 0.00 -0.01 -0.04 2.70 2.59 2yreA8 PHE 65 H 0.41 0.13 -0.16 -0.55 8.34 8.16 2yreA8 PHE 65 HA 0.01 0.06 0.38 -0.75 4.62 4.31 2yreA8 PHE 65 HB2 0.02 0.07 0.11 -0.04 3.15 3.31 2yreA8 PHE 65 HB3 0.02 0.00 -0.00 -0.04 3.06 3.04 2yreA8 PHE 65 HD2 0.01 -0.06 0.06 -0.04 7.28 7.24 2yreA8 PHE 65 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 2yreA8 PHE 65 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 2yreA8 GLY 66 H 0.18 0.07 -0.36 -0.55 8.43 7.78 2yreA8 GLY 66 HA2 0.08 0.10 0.16 -0.51 4.01 3.84 2yreA8 GLY 66 HA3 0.09 0.20 0.92 -0.51 4.01 4.70 2yreA8 CYS 67 H 0.13 0.13 0.07 -0.55 8.50 8.28 2yreA8 CYS 67 HA 0.19 0.21 0.84 -0.75 4.58 5.07 2yreA8 CYS 67 HB2 0.13 0.02 0.01 -0.04 2.97 3.09 2yreA8 CYS 67 HB3 0.16 0.01 0.09 -0.04 2.97 3.19 2yreA8 PRO 68 HA 0.01 0.10 0.36 -0.51 4.44 4.40 2yreA8 PRO 68 HB2 -0.13 0.00 0.01 -0.04 2.28 2.12 2yreA8 PRO 68 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 2yreA8 PRO 68 HG2 -0.15 -0.01 0.04 -0.04 2.03 1.87 2yreA8 PRO 68 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 2yreA8 PRO 68 HD2 0.25 0.01 0.30 -0.04 3.68 4.21 2yreA8 PRO 68 HD3 0.09 0.41 0.23 -0.04 3.65 4.34 2yreA8 PHE 69 H 0.32 -0.02 -0.42 -0.55 8.34 7.66 2yreA8 PHE 69 HA -0.10 0.05 0.40 -0.75 4.62 4.21 2yreA8 PHE 69 HB2 -0.20 -0.07 0.03 -0.04 3.15 2.87 2yreA8 PHE 69 HB3 -0.58 0.02 -0.07 -0.04 3.06 2.38 2yreA8 PHE 69 HD2 -0.09 -0.04 0.02 -0.04 7.28 7.13 2yreA8 PHE 69 HE2 0.04 0.02 0.02 -0.04 7.38 7.42 2yreA8 PHE 69 HZ 0.05 0.03 0.01 -0.04 7.32 7.38 2yreA8 THR 70 H -0.04 0.18 0.19 -0.55 8.28 8.06 2yreA8 THR 70 HA -0.01 0.15 0.84 -0.75 4.39 4.62 2yreA8 THR 70 HB -0.01 -0.01 -0.15 -0.04 4.32 4.11 2yreA8 THR 70 HG23 -0.01 0.03 -0.27 -0.04 1.22 0.93 2yreA8 MET 71 H -0.02 0.72 0.25 -0.55 8.47 8.88 2yreA8 MET 71 HA -0.02 0.08 0.52 -0.75 4.52 4.34 2yreA8 MET 71 HB2 -0.03 -0.11 0.13 -0.04 2.15 2.09 2yreA8 MET 71 HB3 -0.03 0.12 -0.04 -0.04 2.03 2.05 2yreA8 MET 71 HG2 -0.03 0.12 -0.22 -0.04 2.63 2.46 2yreA8 MET 71 HG3 -0.02 -0.03 -0.28 -0.04 2.56 2.18 2yreA8 MET 71 HE3 -0.06 0.06 -0.29 -0.04 2.10 1.77 2yreA8 ALA 72 H -0.05 0.06 0.15 -0.55 8.40 8.01 2yreA8 ALA 72 HA -0.02 0.47 0.39 -0.75 4.34 4.42 2yreA8 ALA 72 HB3 -0.15 0.03 0.22 -0.04 1.41 1.46 2yreA8 ARG 73 H -0.00 0.53 0.21 -0.55 8.46 8.64 2yreA8 ARG 73 HA -0.00 0.05 0.49 -0.75 4.34 4.13 2yreA8 ARG 73 HB2 0.01 0.21 0.20 -0.04 1.90 2.27 2yreA8 ARG 73 HB3 0.02 -0.09 0.22 -0.04 1.80 1.91 2yreA8 ARG 73 HG2 0.00 0.05 0.04 -0.04 1.67 1.73 2yreA8 ARG 73 HG3 0.01 -0.12 0.06 -0.04 1.67 1.58 2yreA8 ARG 73 HD2 0.01 -0.07 0.08 -0.04 3.22 3.19 2yreA8 ARG 73 HD3 0.00 0.13 0.05 -0.04 3.22 3.36 2yreA8 ASN 74 H -0.04 0.55 -0.01 -0.55 8.53 8.49 2yreA8 ASN 74 HA -0.01 0.12 0.54 -0.75 4.76 4.65 2yreA8 ASN 74 HB2 -0.00 0.01 0.14 -0.04 2.88 2.98 2yreA8 ASN 74 HB3 0.01 -0.00 0.07 -0.04 2.79 2.82 2yreA8 ASN 74 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.98 2yreA8 ASN 74 HD22 -0.18 0.00 -0.06 -0.04 7.74 7.46 2yreA8 LYS 75 H -0.05 0.37 -0.89 -0.55 8.42 7.30 2yreA8 LYS 75 HA -0.04 0.19 0.90 -0.75 4.32 4.60 2yreA8 LYS 75 HB2 -0.06 0.17 0.04 -0.04 1.87 1.98 2yreA8 LYS 75 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 2yreA8 LYS 75 HG2 -0.18 -0.06 -0.25 -0.04 1.46 0.94 2yreA8 LYS 75 HG3 -0.13 -0.03 0.02 -0.04 1.46 1.28 2yreA8 LYS 75 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.60 2yreA8 LYS 75 HD3 -0.10 0.11 -0.08 -0.04 1.68 1.57 2yreA8 LYS 75 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.83 2yreA8 LYS 75 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 2yreA8 VAL 76 H -0.01 0.39 -0.02 -0.55 8.24 8.06 2yreA8 VAL 76 HA 0.06 -0.00 0.36 -0.75 4.13 3.80 2yreA8 VAL 76 HB 0.05 -0.15 0.09 -0.04 2.12 2.06 2yreA8 VAL 76 HG13 0.01 0.07 -0.05 -0.04 0.97 0.96 2yreA8 VAL 76 HG23 0.01 -0.03 0.10 -0.04 0.95 0.99 2yreA8 ALA 77 H -0.00 0.17 -0.56 -0.55 8.40 7.46 2yreA8 ALA 77 HA -0.01 0.07 0.35 -0.75 4.34 3.99 2yreA8 ALA 77 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37 2yreA8 GLU 78 H -0.00 0.28 -0.30 -0.55 8.60 8.03 2yreA8 GLU 78 HA -0.02 0.10 0.49 -0.75 4.29 4.10 2yreA8 GLU 78 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2yreA8 GLU 78 HB3 0.00 0.14 0.17 -0.04 1.99 2.25 2yreA8 GLU 78 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.26 2yreA8 GLU 78 HG3 0.01 0.01 -0.25 -0.04 2.34 2.07 2yreA8 HIS 79 H 0.07 0.33 -0.07 -0.55 8.41 8.20 2yreA8 HIS 79 HA -0.10 0.07 0.35 -0.75 4.63 4.19 2yreA8 HIS 79 HB2 -0.06 0.01 0.01 -0.04 3.26 3.19 2yreA8 HIS 79 HB3 -0.06 0.01 0.09 -0.04 3.20 3.20 2yreA8 HIS 79 HD2 -0.09 -0.03 -0.10 -0.04 6.97 6.70 2yreA8 HIS 79 HE1 -1.81 0.03 -0.03 -0.04 7.75 5.90 2yreA8 LEU 80 H -0.04 0.69 -0.12 -0.55 8.37 8.35 2yreA8 LEU 80 HA -0.30 -0.10 0.32 -0.75 4.35 3.51 2yreA8 LEU 80 HB2 -0.07 0.15 0.11 -0.04 1.64 1.78 2yreA8 LEU 80 HB3 -0.10 0.01 -0.03 -0.04 1.64 1.48 2yreA8 LEU 80 HG 0.00 0.09 0.08 -0.04 1.64 1.77 2yreA8 LEU 80 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2yreA8 LEU 80 HD23 -0.07 -0.05 0.02 -0.04 0.89 0.76 2yreA8 GLU 81 H -0.12 0.24 -0.60 -0.55 8.60 7.57 2yreA8 GLU 81 HA -0.11 0.04 0.41 -0.75 4.29 3.88 2yreA8 GLU 81 HB2 -0.08 0.20 0.15 -0.04 2.09 2.32 2yreA8 GLU 81 HB3 -0.07 -0.06 0.05 -0.04 1.99 1.86 2yreA8 GLU 81 HG2 -0.06 0.06 0.10 -0.04 2.34 2.40 2yreA8 GLU 81 HG3 -0.05 -0.05 0.10 -0.04 2.34 2.30 2yreA8 MET 82 H -0.20 0.31 -0.13 -0.55 8.47 7.90 2yreA8 MET 82 HA -0.14 0.19 0.81 -0.75 4.52 4.63 2yreA8 MET 82 HB2 -0.10 -0.05 0.19 -0.04 2.15 2.15 2yreA8 MET 82 HB3 -0.09 -0.06 0.06 -0.04 2.03 1.90 2yreA8 MET 82 HG2 -0.05 -0.08 0.01 -0.04 2.63 2.47 2yreA8 MET 82 HG3 -0.18 0.22 0.13 -0.04 2.56 2.68 2yreA8 MET 82 HE3 0.07 -0.02 -0.01 -0.04 2.10 2.09 2yreA8 CYS 83 H -0.37 0.34 -0.56 -0.55 8.50 7.38 2yreA8 CYS 83 HA -0.60 0.08 0.65 -0.75 4.58 3.96 2yreA8 CYS 83 HB2 -1.35 -0.05 -0.22 -0.04 2.97 1.31 2yreA8 CYS 83 HB3 -0.42 0.22 0.15 -0.04 2.97 2.88 2yreA8 PRO 84 HA -0.10 0.18 0.41 -0.51 4.44 4.42 2yreA8 PRO 84 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.25 2yreA8 PRO 84 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 2yreA8 PRO 84 HG2 0.01 -0.09 0.13 -0.04 2.03 2.04 2yreA8 PRO 84 HG3 0.05 0.08 0.10 -0.04 2.03 2.23 2yreA8 PRO 84 HD2 -0.23 0.00 0.24 -0.04 3.68 3.64 2yreA8 PRO 84 HD3 -0.22 0.29 0.25 -0.04 3.65 3.93 2yreA8 ALA 85 H -0.10 0.13 -0.02 -0.55 8.40 7.86 2yreA8 ALA 85 HA -0.20 0.12 0.34 -0.75 4.34 3.85 2yreA8 ALA 85 HB3 -0.16 -0.01 -0.00 -0.04 1.41 1.20 2yreA8 SER 86 H -0.24 0.03 -0.65 -0.55 8.46 7.05 2yreA8 SER 86 HA -0.28 -0.02 0.29 -0.75 4.49 3.73 2yreA8 SER 86 HB2 -0.21 0.28 0.07 -0.04 3.95 4.04 2yreA8 SER 86 HB3 -0.16 0.02 0.03 -0.04 3.93 3.78 2yreA8 VAL 87 H -0.18 0.40 -0.70 -0.55 8.24 7.21 2yreA8 VAL 87 HA -0.08 0.03 0.27 -0.75 4.13 3.59 2yreA8 VAL 87 HB -0.04 -0.10 0.16 -0.04 2.12 2.10 2yreA8 VAL 87 HG13 -0.07 0.06 0.03 -0.04 0.97 0.94 2yreA8 VAL 87 HG23 -0.09 0.08 -0.11 -0.04 0.95 0.79 2yreA8 SER 88 H -0.10 0.20 -0.41 -0.55 8.46 7.60 2yreA8 SER 88 HA -0.05 0.01 0.89 -0.75 4.49 4.59 2yreA8 SER 88 HB2 -0.09 0.02 -0.02 -0.04 3.95 3.82 2yreA8 SER 88 HB3 -0.06 -0.10 -0.03 -0.04 3.93 3.70 2yreA8 GLY 89 H -0.04 0.03 0.10 -0.55 8.43 7.97 2yreA8 GLY 89 HA2 -0.03 -0.08 0.37 -0.51 4.01 3.76 2yreA8 GLY 89 HA3 -0.04 0.11 0.45 -0.51 4.01 4.02 2yreA8 PRO 90 HA -0.03 0.06 0.36 -0.51 4.44 4.33 2yreA8 PRO 90 HB2 -0.02 -0.01 -0.04 -0.04 2.28 2.17 2yreA8 PRO 90 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 2yreA8 PRO 90 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.96 2yreA8 PRO 90 HG3 -0.02 0.00 0.04 -0.04 2.03 2.01 2yreA8 PRO 90 HD2 -0.03 0.13 0.21 -0.04 3.68 3.94 2yreA8 PRO 90 HD3 -0.03 0.07 0.16 -0.04 3.65 3.82 2yreA8 SER 91 H -0.03 0.09 0.05 -0.55 8.46 8.03 2yreA8 SER 91 HA -0.05 0.26 0.93 -0.75 4.49 4.88 2yreA8 SER 91 HB2 -0.02 -0.09 0.10 -0.04 3.95 3.89 2yreA8 SER 91 HB3 -0.03 0.07 -0.03 -0.04 3.93 3.90 2yreA8 SER 92 H -0.04 0.23 0.03 -0.55 8.46 8.14 2yreA8 SER 92 HA -0.02 -0.09 0.30 -0.75 4.49 3.93 2yreA8 SER 92 HB2 -0.02 0.05 0.12 -0.04 3.95 4.05 2yreA8 SER 92 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 2yreA8 GLY 93 H -0.01 0.03 0.10 -0.55 8.43 8.01 2yreA8 GLY 93 HA2 -0.00 0.24 0.55 -0.51 4.01 4.29 2yreA8 GLY 93 HA3 -0.01 0.01 0.23 -0.51 4.01 3.73