============================================================================= 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 -17.235 5.966 3.551 -99.200 -91.000 HIS 16 0.900 -19.644 -0.970 8.031 -99.200 -91.000 PHE 48 1.000 -6.670 -2.974 3.203 -99.200 -91.000 HIS 49 0.900 -15.623 -1.068 4.796 -99.200 -91.000 HIS 56 0.900 -3.933 -2.891 5.210 -99.200 -91.000 PHE 62 1.000 2.964 -8.520 1.275 -99.200 -91.000 PHE 72 1.000 23.358 5.267 10.903 -99.200 -91.000 PHE 76 1.000 19.997 -0.375 -1.233 -99.200 -91.000 HIS 86 0.900 18.629 -2.752 2.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yreA10 GLY -6 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2yreA10 GLY -6 HA3 0.00 -0.07 0.22 -0.51 4.01 3.65 2yreA10 SER -5 H 0.00 0.22 0.16 -0.55 8.46 8.30 2yreA10 SER -5 HA 0.00 0.09 0.44 -0.75 4.49 4.27 2yreA10 SER -5 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2yreA10 SER -5 HB3 0.00 0.24 -0.03 -0.04 3.93 4.10 2yreA10 SER -4 H 0.00 0.29 0.19 -0.55 8.46 8.40 2yreA10 SER -4 HA 0.00 0.07 0.48 -0.75 4.49 4.28 2yreA10 SER -4 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 2yreA10 SER -4 HB3 0.00 0.18 -0.10 -0.04 3.93 3.97 2yreA10 GLY -3 H 0.00 0.14 0.08 -0.55 8.43 8.11 2yreA10 GLY -3 HA2 0.00 0.01 0.39 -0.51 4.01 3.91 2yreA10 GLY -3 HA3 0.00 0.16 0.62 -0.51 4.01 4.28 2yreA10 SER -2 H 0.00 0.30 0.20 -0.55 8.46 8.42 2yreA10 SER -2 HA 0.00 0.13 0.60 -0.75 4.49 4.47 2yreA10 SER -2 HB2 0.00 0.09 -0.21 -0.04 3.95 3.79 2yreA10 SER -2 HB3 0.00 0.04 -0.10 -0.04 3.93 3.83 2yreA10 SER -1 H 0.00 0.05 0.16 -0.55 8.46 8.12 2yreA10 SER -1 HA 0.00 0.25 0.88 -0.75 4.49 4.87 2yreA10 SER -1 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2yreA10 SER -1 HB3 0.00 -0.11 0.09 -0.04 3.93 3.87 2yreA10 GLY 0 H 0.00 -0.04 0.15 -0.55 8.43 8.00 2yreA10 GLY 0 HA2 0.00 0.01 0.30 -0.51 4.01 3.82 2yreA10 GLY 0 HA3 0.00 0.24 0.74 -0.51 4.01 4.48 2yreA10 MET 1 H 0.00 0.01 0.02 -0.55 8.47 7.95 2yreA10 MET 1 HA 0.00 0.26 0.90 -0.75 4.52 4.93 2yreA10 MET 1 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 2yreA10 MET 1 HB3 0.00 0.08 -0.08 -0.04 2.03 1.99 2yreA10 MET 1 HG2 0.00 -0.17 0.02 -0.04 2.63 2.43 2yreA10 MET 1 HG3 0.00 0.02 0.16 -0.04 2.56 2.70 2yreA10 MET 1 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 2yreA10 GLU 2 H 0.00 0.32 -0.08 -0.55 8.60 8.30 2yreA10 GLU 2 HA 0.00 0.14 0.77 -0.75 4.29 4.45 2yreA10 GLU 2 HB2 0.01 0.08 -0.01 -0.04 2.09 2.13 2yreA10 GLU 2 HB3 0.00 0.02 -0.13 -0.04 1.99 1.84 2yreA10 GLU 2 HG2 0.00 -0.14 -0.10 -0.04 2.34 2.07 2yreA10 GLU 2 HG3 0.01 0.05 -0.05 -0.04 2.34 2.30 2yreA10 GLU 3 H 0.00 0.18 0.15 -0.55 8.60 8.38 2yreA10 GLU 3 HA -0.00 0.20 0.95 -0.75 4.29 4.68 2yreA10 GLU 3 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 2yreA10 GLU 3 HB3 -0.00 0.05 -0.00 -0.04 1.99 1.99 2yreA10 GLU 3 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 2yreA10 GLU 3 HG3 -0.00 0.07 -0.15 -0.04 2.34 2.22 2yreA10 GLU 4 H -0.01 0.19 0.14 -0.55 8.60 8.38 2yreA10 GLU 4 HA -0.00 0.16 0.96 -0.75 4.29 4.65 2yreA10 GLU 4 HB2 0.00 0.01 -0.02 -0.04 2.09 2.04 2yreA10 GLU 4 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.04 2yreA10 GLU 4 HG2 -0.05 -0.01 -0.29 -0.04 2.34 1.95 2yreA10 GLU 4 HG3 -0.01 0.07 0.00 -0.04 2.34 2.35 2yreA10 LEU 5 H -0.02 0.17 0.15 -0.55 8.37 8.13 2yreA10 LEU 5 HA -0.04 0.17 0.88 -0.75 4.35 4.61 2yreA10 LEU 5 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 2yreA10 LEU 5 HB3 -0.02 -0.01 0.10 -0.04 1.64 1.67 2yreA10 LEU 5 HG -0.01 -0.04 -0.25 -0.04 1.64 1.30 2yreA10 LEU 5 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2yreA10 LEU 5 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2yreA10 GLN 6 H -0.05 0.08 0.12 -0.55 8.47 8.07 2yreA10 GLN 6 HA -0.20 0.03 0.33 -0.75 4.36 3.77 2yreA10 GLN 6 HB2 -0.03 0.01 0.04 -0.04 2.15 2.12 2yreA10 GLN 6 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 2yreA10 GLN 6 HG2 -0.03 0.05 0.03 -0.04 2.40 2.41 2yreA10 GLN 6 HG3 -0.06 0.01 0.04 -0.04 2.39 2.34 2yreA10 GLN 6 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 2yreA10 GLN 6 HE22 -0.02 0.02 0.05 -0.04 7.69 7.69 2yreA10 HIS 7 H -0.15 0.02 0.16 -0.55 8.41 7.88 2yreA10 HIS 7 HA -0.00 0.31 0.73 -0.75 4.63 4.91 2yreA10 HIS 7 HB2 -0.05 -0.21 0.16 -0.04 3.26 3.13 2yreA10 HIS 7 HB3 -0.02 0.29 0.07 -0.04 3.20 3.49 2yreA10 HIS 7 HD2 0.00 -0.16 -0.02 -0.04 6.97 6.75 2yreA10 HIS 7 HE1 0.01 0.05 -0.16 -0.04 7.75 7.61 2yreA10 SER 8 H 0.10 0.28 0.26 -0.55 8.46 8.55 2yreA10 SER 8 HA 0.03 0.10 0.37 -0.75 4.49 4.23 2yreA10 SER 8 HB2 0.04 0.06 0.12 -0.04 3.95 4.13 2yreA10 SER 8 HB3 0.05 -0.13 0.24 -0.04 3.93 4.05 2yreA10 HIS 9 H 0.11 0.21 0.09 -0.55 8.41 8.27 2yreA10 HIS 9 HA -0.02 0.07 0.29 -0.75 4.63 4.21 2yreA10 HIS 9 HB2 -0.03 -0.01 -0.03 -0.04 3.26 3.15 2yreA10 HIS 9 HB3 -0.07 0.11 -0.26 -0.04 3.20 2.93 2yreA10 HIS 9 HD2 0.00 0.02 -0.05 -0.04 6.97 6.91 2yreA10 HIS 9 HE1 0.32 0.02 -0.10 -0.04 7.75 7.95 2yreA10 CYS 10 H 0.04 0.18 -0.33 -0.55 8.50 7.85 2yreA10 CYS 10 HA -0.30 0.05 0.46 -0.75 4.58 4.02 2yreA10 CYS 10 HB2 0.02 0.10 0.18 -0.04 2.97 3.22 2yreA10 CYS 10 HB3 -0.08 -0.00 0.07 -0.04 2.97 2.92 2yreA10 VAL 11 H -0.01 0.57 0.05 -0.55 8.24 8.31 2yreA10 VAL 11 HA -0.01 -0.02 0.35 -0.75 4.13 3.70 2yreA10 VAL 11 HB -0.01 -0.05 0.09 -0.04 2.12 2.12 2yreA10 VAL 11 HG13 -0.00 -0.03 0.01 -0.04 0.97 0.90 2yreA10 VAL 11 HG23 -0.00 0.03 0.03 -0.04 0.95 0.96 2yreA10 ASN 12 H -0.08 0.17 -1.07 -0.55 8.53 7.00 2yreA10 ASN 12 HA -0.04 0.11 0.83 -0.75 4.76 4.91 2yreA10 ASN 12 HB2 -0.08 0.05 0.01 -0.04 2.88 2.82 2yreA10 ASN 12 HB3 -0.07 -0.11 0.03 -0.04 2.79 2.61 2yreA10 ASN 12 HD21 -0.01 -0.06 -0.19 -0.04 7.03 6.73 2yreA10 ASN 12 HD22 -0.01 -0.04 -0.09 -0.04 7.74 7.56 2yreA10 CYS 13 H -0.18 0.38 0.23 -0.55 8.50 8.38 2yreA10 CYS 13 HA -0.16 -0.09 0.71 -0.75 4.58 4.29 2yreA10 CYS 13 HB2 -0.89 -0.03 0.02 -0.04 2.97 2.03 2yreA10 CYS 13 HB3 -0.12 -0.04 0.26 -0.04 2.97 3.02 2yreA10 VAL 14 H -0.02 -0.02 0.26 -0.55 8.24 7.91 2yreA10 VAL 14 HA 0.03 0.23 0.92 -0.75 4.13 4.56 2yreA10 VAL 14 HB 0.02 -0.02 0.02 -0.04 2.12 2.09 2yreA10 VAL 14 HG13 -0.00 0.04 -0.14 -0.04 0.97 0.84 2yreA10 VAL 14 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 2yreA10 SER 15 H 0.01 -0.07 0.16 -0.55 8.46 8.02 2yreA10 SER 15 HA 0.02 0.05 0.35 -0.75 4.49 4.15 2yreA10 SER 15 HB2 0.03 -0.01 -0.08 -0.04 3.95 3.85 2yreA10 SER 15 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88 2yreA10 ARG 16 H 0.01 0.02 0.19 -0.55 8.46 8.13 2yreA10 ARG 16 HA 0.01 0.41 0.94 -0.75 4.34 4.95 2yreA10 ARG 16 HB2 0.02 0.08 0.13 -0.04 1.90 2.08 2yreA10 ARG 16 HB3 0.00 -0.05 0.16 -0.04 1.80 1.86 2yreA10 ARG 16 HG2 -0.03 0.00 -0.06 -0.04 1.67 1.54 2yreA10 ARG 16 HG3 -0.01 0.18 0.26 -0.04 1.67 2.07 2yreA10 ARG 16 HD2 -0.00 0.07 0.03 -0.04 3.22 3.28 2yreA10 ARG 16 HD3 -0.02 -0.13 0.05 -0.04 3.22 3.09 2yreA10 ARG 17 H 0.00 0.02 0.08 -0.55 8.46 8.01 2yreA10 ARG 17 HA -0.03 0.18 0.48 -0.75 4.34 4.22 2yreA10 ARG 17 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.95 2yreA10 ARG 17 HB3 -0.01 0.04 0.19 -0.04 1.80 1.98 2yreA10 ARG 17 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 2yreA10 ARG 17 HG3 -0.02 0.05 -0.01 -0.04 1.67 1.65 2yreA10 ARG 17 HD2 -0.01 -0.10 -0.04 -0.04 3.22 3.02 2yreA10 ARG 17 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 2yreA10 CYS 18 H -0.01 0.44 -1.04 -0.55 8.50 7.35 2yreA10 CYS 18 HA 0.04 0.01 0.40 -0.75 4.58 4.27 2yreA10 CYS 18 HB2 0.11 -0.02 -0.12 -0.04 2.97 2.90 2yreA10 CYS 18 HB3 0.02 0.14 -0.07 -0.04 2.97 3.02 2yreA10 MET 19 H 0.03 0.13 0.07 -0.55 8.47 8.15 2yreA10 MET 19 HA -0.02 0.23 0.79 -0.75 4.52 4.77 2yreA10 MET 19 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.22 2yreA10 MET 19 HB3 -0.01 0.07 -0.13 -0.04 2.03 1.91 2yreA10 MET 19 HG2 0.01 0.02 0.04 -0.04 2.63 2.65 2yreA10 MET 19 HG3 0.00 -0.03 0.00 -0.04 2.56 2.49 2yreA10 MET 19 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 2yreA10 THR 20 H 0.03 0.09 -0.20 -0.55 8.28 7.64 2yreA10 THR 20 HA -0.03 0.11 0.59 -0.75 4.39 4.31 2yreA10 THR 20 HB -0.25 -0.02 -0.04 -0.04 4.32 3.98 2yreA10 THR 20 HG23 -0.23 -0.03 -0.07 -0.04 1.22 0.85 2yreA10 ARG 21 H -0.06 0.09 0.11 -0.55 8.46 8.05 2yreA10 ARG 21 HA -0.05 0.13 0.32 -0.75 4.34 3.99 2yreA10 ARG 21 HB2 -0.05 -0.07 0.13 -0.04 1.90 1.88 2yreA10 ARG 21 HB3 -0.05 0.03 -0.11 -0.04 1.80 1.63 2yreA10 ARG 21 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.61 2yreA10 ARG 21 HG3 -0.03 0.05 0.01 -0.04 1.67 1.66 2yreA10 ARG 21 HD2 -0.03 0.07 -0.04 -0.04 3.22 3.18 2yreA10 ARG 21 HD3 -0.03 -0.07 0.09 -0.04 3.22 3.17 2yreA10 PRO 22 HA -0.11 -0.06 -0.07 -0.51 4.44 3.69 2yreA10 PRO 22 HB2 -0.05 0.03 -0.02 -0.04 2.28 2.20 2yreA10 PRO 22 HB3 -0.03 -0.04 -0.38 -0.04 2.02 1.52 2yreA10 PRO 22 HG2 -0.04 0.03 0.11 -0.04 2.03 2.09 2yreA10 PRO 22 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 2yreA10 PRO 22 HD2 -0.04 0.05 0.14 -0.04 3.68 3.79 2yreA10 PRO 22 HD3 -0.05 0.25 0.12 -0.04 3.65 3.93 2yreA10 GLU 23 H -0.14 0.08 0.27 -0.55 8.60 8.26 2yreA10 GLU 23 HA -0.06 0.24 0.80 -0.75 4.29 4.51 2yreA10 GLU 23 HB2 -0.09 -0.31 0.27 -0.04 2.09 1.92 2yreA10 GLU 23 HB3 -0.05 -0.13 0.15 -0.04 1.99 1.91 2yreA10 GLU 23 HG2 -0.06 0.09 -0.05 -0.04 2.34 2.28 2yreA10 GLU 23 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 2yreA10 PRO 24 HA -0.01 0.12 0.38 -0.51 4.44 4.42 2yreA10 PRO 24 HB2 0.01 0.04 0.14 -0.04 2.28 2.43 2yreA10 PRO 24 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2yreA10 PRO 24 HG2 -0.00 0.00 0.01 -0.04 2.03 1.99 2yreA10 PRO 24 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2yreA10 PRO 24 HD2 -0.03 0.02 0.23 -0.04 3.68 3.86 2yreA10 PRO 24 HD3 -0.03 0.21 0.21 -0.04 3.65 4.00 2yreA10 GLY 25 H -0.06 -0.09 -1.11 -0.55 8.43 6.62 2yreA10 GLY 25 HA2 0.17 0.18 0.47 -0.51 4.01 4.33 2yreA10 GLY 25 HA3 0.05 0.03 0.25 -0.51 4.01 3.84 2yreA10 ILE 26 H -0.02 0.10 0.06 -0.55 8.25 7.85 2yreA10 ILE 26 HA 0.03 -0.01 0.48 -0.75 4.18 3.93 2yreA10 ILE 26 HB -0.05 -0.05 0.26 -0.04 1.89 2.00 2yreA10 ILE 26 HG12 -0.00 0.07 0.07 -0.04 1.49 1.59 2yreA10 ILE 26 HG13 0.01 0.02 0.09 -0.04 1.21 1.29 2yreA10 ILE 26 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 2yreA10 ILE 26 HD13 -0.00 0.00 0.08 -0.04 0.88 0.91 2yreA10 SER 27 H -0.14 0.08 0.16 -0.55 8.46 8.01 2yreA10 SER 27 HA -0.17 0.10 0.91 -0.75 4.49 4.58 2yreA10 SER 27 HB2 -0.74 -0.05 -0.09 -0.04 3.95 3.04 2yreA10 SER 27 HB3 -0.32 0.20 -0.01 -0.04 3.93 3.75 2yreA10 CYS 28 H -0.10 0.16 0.15 -0.55 8.50 8.16 2yreA10 CYS 28 HA -0.14 0.25 0.84 -0.75 4.58 4.78 2yreA10 CYS 28 HB2 0.01 0.02 0.10 -0.04 2.97 3.06 2yreA10 CYS 28 HB3 -0.65 0.05 -0.17 -0.04 2.97 2.17 2yreA10 ASP 29 H 0.01 0.14 0.13 -0.55 8.40 8.13 2yreA10 ASP 29 HA -0.02 0.11 0.44 -0.75 4.63 4.41 2yreA10 ASP 29 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.66 2yreA10 ASP 29 HB3 -0.03 0.08 0.12 -0.04 2.70 2.83 2yreA10 LEU 30 H -0.10 0.18 0.20 -0.55 8.37 8.11 2yreA10 LEU 30 HA -0.20 -0.04 0.82 -0.75 4.35 4.18 2yreA10 LEU 30 HB2 -0.18 0.04 0.11 -0.04 1.64 1.56 2yreA10 LEU 30 HB3 -0.22 0.03 -0.13 -0.04 1.64 1.28 2yreA10 LEU 30 HG -0.90 -0.02 -0.13 -0.04 1.64 0.56 2yreA10 LEU 30 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.68 2yreA10 LEU 30 HD23 -0.41 0.05 -0.39 -0.04 0.89 0.10 2yreA10 ILE 31 H -0.22 0.56 0.26 -0.55 8.25 8.30 2yreA10 ILE 31 HA -0.16 0.14 0.82 -0.75 4.18 4.22 2yreA10 ILE 31 HB -0.13 0.08 0.01 -0.04 1.89 1.81 2yreA10 ILE 31 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.39 2yreA10 ILE 31 HG13 -0.15 0.04 0.13 -0.04 1.21 1.20 2yreA10 ILE 31 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.66 2yreA10 ILE 31 HD13 -0.24 0.03 -0.23 -0.04 0.88 0.40 2yreA10 GLY 32 H -0.19 0.16 0.13 -0.55 8.43 7.98 2yreA10 GLY 32 HA2 -0.43 0.05 0.68 -0.51 4.01 3.81 2yreA10 GLY 32 HA3 -0.21 0.05 0.32 -0.51 4.01 3.66 2yreA10 CYS 33 H -0.48 0.43 0.35 -0.55 8.50 8.25 2yreA10 CYS 33 HA 0.04 0.12 0.39 -0.75 4.58 4.38 2yreA10 CYS 33 HB2 0.22 0.20 0.24 -0.04 2.97 3.59 2yreA10 CYS 33 HB3 -0.01 -0.32 0.11 -0.04 2.97 2.71 2yreA10 PRO 34 HA -0.00 0.17 0.47 -0.51 4.44 4.57 2yreA10 PRO 34 HB2 0.05 0.06 0.05 -0.04 2.28 2.40 2yreA10 PRO 34 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 2yreA10 PRO 34 HG2 0.11 0.03 -0.01 -0.04 2.03 2.13 2yreA10 PRO 34 HG3 0.11 0.07 0.04 -0.04 2.03 2.21 2yreA10 PRO 34 HD2 0.25 0.02 0.20 -0.04 3.68 4.11 2yreA10 PRO 34 HD3 0.11 0.19 0.13 -0.04 3.65 4.03 2yreA10 LEU 35 H 0.04 -0.04 -0.57 -0.55 8.37 7.25 2yreA10 LEU 35 HA 0.09 0.31 0.79 -0.75 4.35 4.78 2yreA10 LEU 35 HB2 0.07 -0.12 -0.03 -0.04 1.64 1.51 2yreA10 LEU 35 HB3 0.37 0.09 0.06 -0.04 1.64 2.12 2yreA10 LEU 35 HG 0.12 0.09 -0.31 -0.04 1.64 1.49 2yreA10 LEU 35 HD13 0.14 -0.03 -0.09 -0.04 0.93 0.92 2yreA10 LEU 35 HD23 0.19 0.00 -0.27 -0.04 0.89 0.77 2yreA10 VAL 36 H -0.06 0.39 -0.36 -0.55 8.24 7.66 2yreA10 VAL 36 HA -0.11 0.02 0.26 -0.75 4.13 3.54 2yreA10 VAL 36 HB -0.06 -0.01 0.13 -0.04 2.12 2.14 2yreA10 VAL 36 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2yreA10 VAL 36 HG23 0.01 0.03 -0.23 -0.04 0.95 0.72 2yreA10 CYS 37 H -0.30 -0.08 -0.51 -0.55 8.50 7.06 2yreA10 CYS 37 HA -1.59 0.18 0.38 -0.75 4.58 2.80 2yreA10 CYS 37 HB2 -0.31 0.01 0.06 -0.04 2.97 2.69 2yreA10 CYS 37 HB3 -0.32 -0.07 -0.00 -0.04 2.97 2.54 2yreA10 GLY 38 H -0.14 -0.11 -0.29 -0.55 8.43 7.35 2yreA10 GLY 38 HA2 -0.06 0.01 0.18 -0.51 4.01 3.63 2yreA10 GLY 38 HA3 -0.04 0.27 0.81 -0.51 4.01 4.54 2yreA10 ALA 39 H -0.03 -0.02 0.08 -0.55 8.40 7.89 2yreA10 ALA 39 HA 0.02 0.17 0.70 -0.75 4.34 4.48 2yreA10 ALA 39 HB3 0.16 0.04 -0.10 -0.04 1.41 1.47 2yreA10 VAL 40 H -0.03 0.22 0.11 -0.55 8.24 7.99 2yreA10 VAL 40 HA -0.41 0.08 0.92 -0.75 4.13 3.97 2yreA10 VAL 40 HB -0.09 0.06 0.15 -0.04 2.12 2.20 2yreA10 VAL 40 HG13 -0.19 0.03 -0.17 -0.04 0.97 0.60 2yreA10 VAL 40 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.64 2yreA10 PHE 41 H -0.96 0.41 0.26 -0.55 8.34 7.50 2yreA10 PHE 41 HA -0.06 0.28 0.90 -0.75 4.62 4.98 2yreA10 PHE 41 HB2 -0.02 -0.04 -0.05 -0.04 3.15 3.00 2yreA10 PHE 41 HB3 -0.11 0.12 -0.08 -0.04 3.06 2.95 2yreA10 PHE 41 HD2 -0.27 -0.02 -0.36 -0.04 7.28 6.59 2yreA10 PHE 41 HE2 -0.35 -0.03 -0.00 -0.04 7.38 6.96 2yreA10 PHE 41 HZ -0.03 -0.10 0.06 -0.04 7.32 7.21 2yreA10 HIS 42 H 0.28 0.23 0.15 -0.55 8.41 8.53 2yreA10 HIS 42 HA 0.05 0.13 0.53 -0.75 4.63 4.59 2yreA10 HIS 42 HB2 0.13 0.00 0.22 -0.04 3.26 3.58 2yreA10 HIS 42 HB3 0.14 -0.09 0.06 -0.04 3.20 3.27 2yreA10 HIS 42 HD2 0.10 0.15 0.07 -0.04 6.97 7.24 2yreA10 HIS 42 HE1 0.04 0.06 0.00 -0.04 7.75 7.80 2yreA10 SER 43 H 0.07 0.47 0.34 -0.55 8.46 8.79 2yreA10 SER 43 HA 0.08 0.08 0.34 -0.75 4.49 4.24 2yreA10 SER 43 HB2 0.06 0.03 0.03 -0.04 3.95 4.03 2yreA10 SER 43 HB3 0.03 0.07 0.06 -0.04 3.93 4.06 2yreA10 CYS 44 H 0.21 0.03 -0.49 -0.55 8.50 7.70 2yreA10 CYS 44 HA 0.09 0.13 0.45 -0.75 4.58 4.49 2yreA10 CYS 44 HB2 -0.02 0.06 0.02 -0.04 2.97 2.99 2yreA10 CYS 44 HB3 0.20 0.01 0.04 -0.04 2.97 3.18 2yreA10 LYS 45 H 0.22 0.10 -0.06 -0.55 8.42 8.12 2yreA10 LYS 45 HA 0.08 0.08 0.42 -0.75 4.32 4.14 2yreA10 LYS 45 HB2 0.26 -0.02 0.11 -0.04 1.87 2.19 2yreA10 LYS 45 HB3 0.11 0.04 0.05 -0.04 1.79 1.95 2yreA10 LYS 45 HG2 0.17 -0.15 0.09 -0.04 1.46 1.53 2yreA10 LYS 45 HG3 0.18 0.10 0.07 -0.04 1.46 1.77 2yreA10 LYS 45 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2yreA10 LYS 45 HD3 0.04 -0.08 -0.10 -0.04 1.68 1.49 2yreA10 LYS 45 HE2 0.03 0.21 -0.20 -0.04 2.99 2.99 2yreA10 LYS 45 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.01 2yreA10 ALA 46 H 0.29 0.59 -0.41 -0.55 8.40 8.32 2yreA10 ALA 46 HA 0.09 -0.05 0.29 -0.75 4.34 3.91 2yreA10 ALA 46 HB3 0.36 0.10 0.02 -0.04 1.41 1.85 2yreA10 ASP 47 H 0.11 0.32 -0.17 -0.55 8.40 8.11 2yreA10 ASP 47 HA 0.05 0.00 0.32 -0.75 4.63 4.24 2yreA10 ASP 47 HB2 0.03 0.07 0.02 -0.04 2.71 2.79 2yreA10 ASP 47 HB3 0.03 -0.00 0.07 -0.04 2.70 2.75 2yreA10 GLU 48 H 0.03 0.36 -0.66 -0.55 8.60 7.79 2yreA10 GLU 48 HA -0.02 0.10 0.70 -0.75 4.29 4.32 2yreA10 GLU 48 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 2yreA10 GLU 48 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.96 2yreA10 GLU 48 HG2 -0.00 -0.00 -0.05 -0.04 2.34 2.25 2yreA10 GLU 48 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2yreA10 HIS 49 H -0.05 0.55 0.20 -0.55 8.41 8.57 2yreA10 HIS 49 HA -0.24 0.03 0.42 -0.75 4.63 4.09 2yreA10 HIS 49 HB2 -0.74 -0.00 -0.00 -0.04 3.26 2.48 2yreA10 HIS 49 HB3 -0.99 -0.01 0.16 -0.04 3.20 2.32 2yreA10 HIS 49 HD2 -0.33 0.06 -0.04 -0.04 6.97 6.62 2yreA10 HIS 49 HE1 0.07 -0.09 -0.05 -0.04 7.75 7.63 2yreA10 ARG 50 H -0.06 0.65 -0.04 -0.55 8.46 8.45 2yreA10 ARG 50 HA -0.09 -0.11 0.29 -0.75 4.34 3.67 2yreA10 ARG 50 HB2 0.04 -0.06 0.00 -0.04 1.90 1.84 2yreA10 ARG 50 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.77 2yreA10 ARG 50 HG2 -0.01 0.25 -0.09 -0.04 1.67 1.78 2yreA10 ARG 50 HG3 -0.02 0.08 -0.39 -0.04 1.67 1.31 2yreA10 ARG 50 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.08 2yreA10 ARG 50 HD3 0.04 -0.07 -0.03 -0.04 3.22 3.12 2yreA10 LEU 51 H -0.09 0.20 -0.68 -0.55 8.37 7.26 2yreA10 LEU 51 HA -0.05 0.01 0.33 -0.75 4.35 3.89 2yreA10 LEU 51 HB2 -0.07 0.26 0.17 -0.04 1.64 1.96 2yreA10 LEU 51 HB3 -0.04 -0.06 0.04 -0.04 1.64 1.53 2yreA10 LEU 51 HG -0.03 0.12 0.14 -0.04 1.64 1.82 2yreA10 LEU 51 HD13 -0.02 -0.05 0.09 -0.04 0.93 0.92 2yreA10 LEU 51 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 2yreA10 LEU 52 H -0.19 0.36 -0.10 -0.55 8.37 7.89 2yreA10 LEU 52 HA -0.09 0.08 0.63 -0.75 4.35 4.21 2yreA10 LEU 52 HB2 -0.24 -0.07 0.12 -0.04 1.64 1.41 2yreA10 LEU 52 HB3 -0.09 -0.06 0.04 -0.04 1.64 1.48 2yreA10 LEU 52 HG -0.12 0.16 0.13 -0.04 1.64 1.77 2yreA10 LEU 52 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 2yreA10 LEU 52 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.71 2yreA10 CYS 53 H -0.53 0.57 0.06 -0.55 8.50 8.05 2yreA10 CYS 53 HA -0.18 -0.02 0.33 -0.75 4.58 3.96 2yreA10 CYS 53 HB2 -0.87 -0.03 -0.05 -0.04 2.97 1.97 2yreA10 CYS 53 HB3 -0.16 0.11 0.05 -0.04 2.97 2.94 2yreA10 PRO 54 HA 0.03 0.20 0.54 -0.51 4.44 4.70 2yreA10 PRO 54 HB2 0.08 -0.11 0.03 -0.04 2.28 2.24 2yreA10 PRO 54 HB3 0.05 0.10 0.14 -0.04 2.02 2.27 2yreA10 PRO 54 HG2 0.38 -0.01 0.11 -0.04 2.03 2.47 2yreA10 PRO 54 HG3 0.14 0.09 0.09 -0.04 2.03 2.30 2yreA10 PRO 54 HD2 0.11 -0.01 0.21 -0.04 3.68 3.95 2yreA10 PRO 54 HD3 0.03 0.21 0.14 -0.04 3.65 3.99 2yreA10 PHE 55 H 0.39 0.09 -0.11 -0.55 8.34 8.15 2yreA10 PHE 55 HA 0.02 0.02 0.40 -0.75 4.62 4.30 2yreA10 PHE 55 HB2 0.06 -0.11 0.04 -0.04 3.15 3.10 2yreA10 PHE 55 HB3 0.04 0.02 -0.07 -0.04 3.06 3.01 2yreA10 PHE 55 HD2 0.04 -0.08 0.03 -0.04 7.28 7.23 2yreA10 PHE 55 HE2 0.03 0.02 -0.00 -0.04 7.38 7.38 2yreA10 PHE 55 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2yreA10 GLU 56 H 0.13 0.02 -0.43 -0.55 8.60 7.78 2yreA10 GLU 56 HA 0.08 -0.13 0.26 -0.75 4.29 3.75 2yreA10 GLU 56 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 2yreA10 GLU 56 HB3 0.01 0.15 -0.11 -0.04 1.99 2.00 2yreA10 GLU 56 HG2 -0.00 0.05 -0.24 -0.04 2.34 2.11 2yreA10 GLU 56 HG3 0.01 0.10 -0.12 -0.04 2.34 2.29 2yreA10 ARG 57 H 0.04 -0.00 0.09 -0.55 8.46 8.03 2yreA10 ARG 57 HA 0.01 0.01 0.20 -0.75 4.34 3.80 2yreA10 ARG 57 HB2 0.02 -0.03 0.03 -0.04 1.90 1.88 2yreA10 ARG 57 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 2yreA10 ARG 57 HG2 0.00 0.07 -0.42 -0.04 1.67 1.28 2yreA10 ARG 57 HG3 -0.00 -0.00 -0.21 -0.04 1.67 1.41 2yreA10 ARG 57 HD2 -0.01 0.01 -0.11 -0.04 3.22 3.07 2yreA10 ARG 57 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.09 2yreA10 VAL 58 H -0.00 0.59 0.22 -0.55 8.24 8.50 2yreA10 VAL 58 HA 0.00 0.16 0.84 -0.75 4.13 4.38 2yreA10 VAL 58 HB 0.00 0.01 0.07 -0.04 2.12 2.17 2yreA10 VAL 58 HG13 -0.00 0.05 -0.27 -0.04 0.97 0.71 2yreA10 VAL 58 HG23 -0.00 -0.06 -0.01 -0.04 0.95 0.84 2yreA10 PRO 59 HA 0.01 0.13 0.54 -0.51 4.44 4.61 2yreA10 PRO 59 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2yreA10 PRO 59 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2yreA10 PRO 59 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 2yreA10 PRO 59 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2yreA10 PRO 59 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 2yreA10 PRO 59 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 2yreA10 CYS 60 H 0.04 0.53 0.23 -0.55 8.50 8.75 2yreA10 CYS 60 HA 0.06 -0.02 0.32 -0.75 4.58 4.19 2yreA10 CYS 60 HB2 0.10 0.06 0.03 -0.04 2.97 3.12 2yreA10 CYS 60 HB3 0.12 0.06 0.04 -0.04 2.97 3.14 2yreA10 LEU 61 H 0.04 0.11 0.15 -0.55 8.37 8.13 2yreA10 LEU 61 HA 0.02 0.14 0.40 -0.75 4.35 4.16 2yreA10 LEU 61 HB2 0.00 -0.08 0.13 -0.04 1.64 1.65 2yreA10 LEU 61 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.62 2yreA10 LEU 61 HG 0.01 0.02 0.10 -0.04 1.64 1.73 2yreA10 LEU 61 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2yreA10 LEU 61 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 2yreA10 ASN 62 H 0.00 0.05 -0.34 -0.55 8.53 7.69 2yreA10 ASN 62 HA 0.04 0.15 0.54 -0.75 4.76 4.74 2yreA10 ASN 62 HB2 -0.31 0.00 0.09 -0.04 2.88 2.62 2yreA10 ASN 62 HB3 -0.20 0.07 -0.03 -0.04 2.79 2.59 2yreA10 ASN 62 HD21 -0.14 0.08 -0.10 -0.04 7.03 6.83 2yreA10 ASN 62 HD22 -0.12 0.00 -0.10 -0.04 7.74 7.48 2yreA10 SER 63 H 0.07 0.64 -0.77 -0.55 8.46 7.86 2yreA10 SER 63 HA 0.10 -0.06 0.42 -0.75 4.49 4.19 2yreA10 SER 63 HB2 0.05 0.16 -0.05 -0.04 3.95 4.08 2yreA10 SER 63 HB3 0.06 -0.03 0.04 -0.04 3.93 3.95 2yreA10 ASP 64 H 0.11 0.20 -0.14 -0.55 8.40 8.02 2yreA10 ASP 64 HA 0.06 0.06 0.30 -0.75 4.63 4.29 2yreA10 ASP 64 HB2 0.09 0.02 0.10 -0.04 2.71 2.88 2yreA10 ASP 64 HB3 0.16 -0.00 -0.03 -0.04 2.70 2.79 2yreA10 PHE 65 H 0.43 0.13 -0.47 -0.55 8.34 7.87 2yreA10 PHE 65 HA 0.02 0.02 0.36 -0.75 4.62 4.25 2yreA10 PHE 65 HB2 0.03 0.23 0.12 -0.04 3.15 3.48 2yreA10 PHE 65 HB3 0.02 -0.03 -0.03 -0.04 3.06 2.98 2yreA10 PHE 65 HD2 0.01 -0.06 0.02 -0.04 7.28 7.22 2yreA10 PHE 65 HE2 0.00 -0.02 0.02 -0.04 7.38 7.34 2yreA10 PHE 65 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 2yreA10 GLY 66 H 0.17 0.26 -0.21 -0.55 8.43 8.11 2yreA10 GLY 66 HA2 0.07 0.05 0.23 -0.51 4.01 3.85 2yreA10 GLY 66 HA3 0.08 0.15 0.95 -0.51 4.01 4.69 2yreA10 CYS 67 H 0.13 0.18 0.19 -0.55 8.50 8.46 2yreA10 CYS 67 HA 0.18 0.18 0.79 -0.75 4.58 4.97 2yreA10 CYS 67 HB2 0.15 0.02 0.00 -0.04 2.97 3.10 2yreA10 CYS 67 HB3 0.16 0.01 0.09 -0.04 2.97 3.18 2yreA10 PRO 68 HA -0.01 0.10 0.36 -0.51 4.44 4.38 2yreA10 PRO 68 HB2 -0.16 -0.00 0.01 -0.04 2.28 2.09 2yreA10 PRO 68 HB3 -0.05 0.04 0.08 -0.04 2.02 2.06 2yreA10 PRO 68 HG2 -0.24 -0.02 0.05 -0.04 2.03 1.78 2yreA10 PRO 68 HG3 -0.06 0.06 0.09 -0.04 2.03 2.08 2yreA10 PRO 68 HD2 0.18 -0.00 0.31 -0.04 3.68 4.13 2yreA10 PRO 68 HD3 0.06 0.46 0.29 -0.04 3.65 4.43 2yreA10 PHE 69 H 0.21 -0.02 -0.39 -0.55 8.34 7.59 2yreA10 PHE 69 HA -0.11 0.05 0.39 -0.75 4.62 4.20 2yreA10 PHE 69 HB2 -0.22 -0.07 0.03 -0.04 3.15 2.84 2yreA10 PHE 69 HB3 -0.62 0.02 -0.08 -0.04 3.06 2.33 2yreA10 PHE 69 HD2 -0.05 -0.03 0.02 -0.04 7.28 7.17 2yreA10 PHE 69 HE2 0.04 0.01 0.01 -0.04 7.38 7.41 2yreA10 PHE 69 HZ 0.05 0.02 0.01 -0.04 7.32 7.36 2yreA10 THR 70 H -0.02 0.18 0.19 -0.55 8.28 8.08 2yreA10 THR 70 HA -0.01 0.17 0.86 -0.75 4.39 4.65 2yreA10 THR 70 HB -0.01 -0.01 -0.18 -0.04 4.32 4.08 2yreA10 THR 70 HG23 -0.01 0.02 -0.32 -0.04 1.22 0.87 2yreA10 MET 71 H -0.02 0.74 0.26 -0.55 8.47 8.90 2yreA10 MET 71 HA -0.02 0.10 0.53 -0.75 4.52 4.38 2yreA10 MET 71 HB2 -0.04 -0.12 0.09 -0.04 2.15 2.04 2yreA10 MET 71 HB3 -0.03 0.11 -0.05 -0.04 2.03 2.02 2yreA10 MET 71 HG2 -0.03 0.07 -0.22 -0.04 2.63 2.40 2yreA10 MET 71 HG3 -0.02 0.01 -0.33 -0.04 2.56 2.17 2yreA10 MET 71 HE3 -0.09 0.05 -0.30 -0.04 2.10 1.72 2yreA10 ALA 72 H -0.06 0.07 0.12 -0.55 8.40 7.99 2yreA10 ALA 72 HA -0.03 0.49 0.45 -0.75 4.34 4.50 2yreA10 ALA 72 HB3 -0.15 0.04 0.11 -0.04 1.41 1.36 2yreA10 ARG 73 H -0.01 0.72 0.34 -0.55 8.46 8.94 2yreA10 ARG 73 HA -0.01 0.05 0.46 -0.75 4.34 4.08 2yreA10 ARG 73 HB2 0.00 0.08 0.34 -0.04 1.90 2.28 2yreA10 ARG 73 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.75 2yreA10 ARG 73 HG2 -0.00 -0.08 0.09 -0.04 1.67 1.64 2yreA10 ARG 73 HG3 -0.00 0.07 0.11 -0.04 1.67 1.80 2yreA10 ARG 73 HD2 -0.01 0.18 0.05 -0.04 3.22 3.41 2yreA10 ARG 73 HD3 -0.01 -0.09 0.05 -0.04 3.22 3.13 2yreA10 ASN 74 H -0.04 0.28 -0.14 -0.55 8.53 8.08 2yreA10 ASN 74 HA -0.02 0.11 0.48 -0.75 4.76 4.57 2yreA10 ASN 74 HB2 -0.02 0.03 0.13 -0.04 2.88 2.98 2yreA10 ASN 74 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.79 2yreA10 ASN 74 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2yreA10 ASN 74 HD22 -0.28 0.02 -0.06 -0.04 7.74 7.38 2yreA10 LYS 75 H -0.06 0.38 -1.01 -0.55 8.42 7.18 2yreA10 LYS 75 HA -0.05 0.17 0.87 -0.75 4.32 4.55 2yreA10 LYS 75 HB2 -0.12 0.01 -0.07 -0.04 1.87 1.65 2yreA10 LYS 75 HB3 -0.08 0.08 0.06 -0.04 1.79 1.80 2yreA10 LYS 75 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 2yreA10 LYS 75 HG3 -0.02 -0.01 -0.26 -0.04 1.46 1.13 2yreA10 LYS 75 HD2 -0.02 -0.10 0.11 -0.04 1.69 1.64 2yreA10 LYS 75 HD3 -0.06 0.04 0.04 -0.04 1.68 1.67 2yreA10 LYS 75 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2yreA10 LYS 75 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.93 2yreA10 VAL 76 H -0.02 0.45 0.05 -0.55 8.24 8.17 2yreA10 VAL 76 HA 0.04 0.01 0.29 -0.75 4.13 3.71 2yreA10 VAL 76 HB 0.01 0.12 0.17 -0.04 2.12 2.38 2yreA10 VAL 76 HG13 0.06 -0.05 -0.06 -0.04 0.97 0.88 2yreA10 VAL 76 HG23 0.00 0.07 -0.12 -0.04 0.95 0.87 2yreA10 ALA 77 H -0.01 0.23 -0.29 -0.55 8.40 7.79 2yreA10 ALA 77 HA -0.02 0.03 0.31 -0.75 4.34 3.90 2yreA10 ALA 77 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 2yreA10 GLU 78 H -0.02 0.17 -0.19 -0.55 8.60 8.01 2yreA10 GLU 78 HA -0.03 0.01 0.32 -0.75 4.29 3.83 2yreA10 GLU 78 HB2 -0.01 0.18 0.10 -0.04 2.09 2.32 2yreA10 GLU 78 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 2yreA10 GLU 78 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.31 2yreA10 GLU 78 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 2yreA10 HIS 79 H 0.06 0.32 -0.43 -0.55 8.41 7.82 2yreA10 HIS 79 HA -0.12 0.02 0.41 -0.75 4.63 4.18 2yreA10 HIS 79 HB2 -0.09 -0.03 0.01 -0.04 3.26 3.11 2yreA10 HIS 79 HB3 -0.07 0.18 0.16 -0.04 3.20 3.43 2yreA10 HIS 79 HD2 -0.08 -0.05 -0.09 -0.04 6.97 6.71 2yreA10 HIS 79 HE1 -1.44 0.02 -0.05 -0.04 7.75 6.23 2yreA10 LEU 80 H -0.07 0.73 0.10 -0.55 8.37 8.58 2yreA10 LEU 80 HA -0.38 -0.12 0.33 -0.75 4.35 3.43 2yreA10 LEU 80 HB2 -0.09 0.25 0.19 -0.04 1.64 1.94 2yreA10 LEU 80 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.47 2yreA10 LEU 80 HG -0.02 0.02 -0.06 -0.04 1.64 1.54 2yreA10 LEU 80 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.81 2yreA10 LEU 80 HD23 -0.09 -0.04 0.01 -0.04 0.89 0.72 2yreA10 GLU 81 H -0.14 0.38 -0.64 -0.55 8.60 7.66 2yreA10 GLU 81 HA -0.11 -0.03 0.40 -0.75 4.29 3.80 2yreA10 GLU 81 HB2 -0.09 0.32 0.16 -0.04 2.09 2.45 2yreA10 GLU 81 HB3 -0.07 -0.07 0.00 -0.04 1.99 1.81 2yreA10 GLU 81 HG2 -0.06 -0.06 0.00 -0.04 2.34 2.18 2yreA10 GLU 81 HG3 -0.06 0.05 -0.03 -0.04 2.34 2.26 2yreA10 MET 82 H -0.21 0.43 -0.03 -0.55 8.47 8.11 2yreA10 MET 82 HA -0.13 0.15 0.77 -0.75 4.52 4.55 2yreA10 MET 82 HB2 -0.10 -0.06 0.18 -0.04 2.15 2.13 2yreA10 MET 82 HB3 -0.09 -0.04 0.04 -0.04 2.03 1.90 2yreA10 MET 82 HG2 -0.11 0.10 0.13 -0.04 2.63 2.71 2yreA10 MET 82 HG3 -0.21 0.02 -0.07 -0.04 2.56 2.26 2yreA10 MET 82 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 2yreA10 CYS 83 H -0.35 0.37 -0.62 -0.55 8.50 7.36 2yreA10 CYS 83 HA -0.48 0.10 0.64 -0.75 4.58 4.09 2yreA10 CYS 83 HB2 -1.35 -0.02 -0.23 -0.04 2.97 1.33 2yreA10 CYS 83 HB3 -0.41 0.20 0.12 -0.04 2.97 2.84 2yreA10 PRO 84 HA -0.05 0.16 0.35 -0.51 4.44 4.39 2yreA10 PRO 84 HB2 0.03 0.05 -0.04 -0.04 2.28 2.29 2yreA10 PRO 84 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 2yreA10 PRO 84 HG2 0.08 -0.09 0.12 -0.04 2.03 2.09 2yreA10 PRO 84 HG3 0.13 0.09 0.09 -0.04 2.03 2.30 2yreA10 PRO 84 HD2 -0.09 0.01 0.22 -0.04 3.68 3.78 2yreA10 PRO 84 HD3 -0.10 0.30 0.24 -0.04 3.65 4.05 2yreA10 ALA 85 H -0.03 0.14 -0.04 -0.55 8.40 7.93 2yreA10 ALA 85 HA -0.06 0.10 0.33 -0.75 4.34 3.96 2yreA10 ALA 85 HB3 -0.09 -0.00 -0.00 -0.04 1.41 1.28 2yreA10 SER 86 H -0.18 0.07 -0.84 -0.55 8.46 6.97 2yreA10 SER 86 HA -0.24 0.08 0.48 -0.75 4.49 4.05 2yreA10 SER 86 HB2 -0.19 -0.15 0.03 -0.04 3.95 3.60 2yreA10 SER 86 HB3 -0.17 0.28 0.16 -0.04 3.93 4.16 2yreA10 VAL 87 H -0.15 0.38 -0.81 -0.55 8.24 7.11 2yreA10 VAL 87 HA -0.06 0.06 0.32 -0.75 4.13 3.70 2yreA10 VAL 87 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 2yreA10 VAL 87 HG13 -0.00 0.04 0.07 -0.04 0.97 1.04 2yreA10 VAL 87 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 2yreA10 SER 88 H -0.10 -0.01 -0.87 -0.55 8.46 6.93 2yreA10 SER 88 HA -0.04 0.20 0.88 -0.75 4.49 4.78 2yreA10 SER 88 HB2 -0.03 0.03 0.15 -0.04 3.95 4.07 2yreA10 SER 88 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.77 2yreA10 GLY 89 H -0.08 0.45 -0.15 -0.55 8.43 8.11 2yreA10 GLY 89 HA2 -0.07 0.04 0.52 -0.51 4.01 3.99 2yreA10 GLY 89 HA3 -0.09 0.11 0.42 -0.51 4.01 3.95 2yreA10 PRO 90 HA -0.04 0.11 0.35 -0.51 4.44 4.35 2yreA10 PRO 90 HB2 -0.04 -0.01 0.03 -0.04 2.28 2.23 2yreA10 PRO 90 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 2yreA10 PRO 90 HG2 -0.06 0.06 -0.02 -0.04 2.03 1.97 2yreA10 PRO 90 HG3 -0.06 -0.01 -0.01 -0.04 2.03 1.91 2yreA10 PRO 90 HD2 -0.08 0.23 0.16 -0.04 3.68 3.95 2yreA10 PRO 90 HD3 -0.07 0.07 0.09 -0.04 3.65 3.69 2yreA10 SER 91 H -0.05 -0.01 -0.94 -0.55 8.46 6.91 2yreA10 SER 91 HA -0.04 -0.09 0.27 -0.75 4.49 3.88 2yreA10 SER 91 HB2 -0.04 0.06 0.00 -0.04 3.95 3.93 2yreA10 SER 91 HB3 -0.03 0.11 -0.07 -0.04 3.93 3.89 2yreA10 SER 92 H -0.03 0.00 0.16 -0.55 8.46 8.05 2yreA10 SER 92 HA -0.02 0.20 0.57 -0.75 4.49 4.49 2yreA10 SER 92 HB2 -0.02 -0.13 0.16 -0.04 3.95 3.92 2yreA10 SER 92 HB3 -0.01 0.01 0.04 -0.04 3.93 3.92 2yreA10 GLY 93 H -0.02 0.01 -0.02 -0.55 8.43 7.85 2yreA10 GLY 93 HA2 -0.01 0.14 0.30 -0.51 4.01 3.93 2yreA10 GLY 93 HA3 -0.01 0.01 0.16 -0.51 4.01 3.66