============================================================================= 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 -17.545 5.432 3.792 -99.200 -91.000 HIS 16 0.900 -19.702 -1.225 8.427 -99.200 -91.000 PHE 48 1.000 -6.758 -2.721 2.947 -99.200 -91.000 HIS 49 0.900 -15.669 -1.313 5.004 -99.200 -91.000 HIS 56 0.900 -3.888 -2.410 4.846 -99.200 -91.000 PHE 62 1.000 3.256 -8.097 0.771 -99.200 -91.000 PHE 72 1.000 22.522 4.931 11.762 -99.200 -91.000 PHE 76 1.000 20.505 -1.508 -0.336 -99.200 -91.000 HIS 86 0.900 18.584 -3.040 3.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yreA14 GLY -6 HA2 0.00 -0.08 0.21 -0.51 4.01 3.63 2yreA14 GLY -6 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2yreA14 SER -5 H 0.00 0.16 0.04 -0.55 8.46 8.11 2yreA14 SER -5 HA 0.00 0.05 0.57 -0.75 4.49 4.35 2yreA14 SER -5 HB2 0.00 0.01 0.04 -0.04 3.95 3.95 2yreA14 SER -5 HB3 0.00 0.16 -0.21 -0.04 3.93 3.84 2yreA14 SER -4 H 0.00 0.19 0.16 -0.55 8.46 8.26 2yreA14 SER -4 HA 0.00 0.22 0.95 -0.75 4.49 4.91 2yreA14 SER -4 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 2yreA14 SER -4 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2yreA14 GLY -3 H 0.00 0.19 0.08 -0.55 8.43 8.15 2yreA14 GLY -3 HA2 0.00 0.04 0.49 -0.51 4.01 4.03 2yreA14 GLY -3 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 2yreA14 SER -2 H 0.00 0.26 0.16 -0.55 8.46 8.34 2yreA14 SER -2 HA 0.00 0.14 0.73 -0.75 4.49 4.61 2yreA14 SER -2 HB2 0.00 0.01 -0.21 -0.04 3.95 3.71 2yreA14 SER -2 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2yreA14 SER -1 H 0.00 0.28 0.18 -0.55 8.46 8.37 2yreA14 SER -1 HA 0.00 0.12 0.66 -0.75 4.49 4.52 2yreA14 SER -1 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2yreA14 SER -1 HB3 0.00 0.05 -0.25 -0.04 3.93 3.69 2yreA14 GLY 0 H 0.00 0.26 0.14 -0.55 8.43 8.28 2yreA14 GLY 0 HA2 0.00 0.08 0.57 -0.51 4.01 4.16 2yreA14 GLY 0 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 2yreA14 MET 1 H 0.00 0.23 0.10 -0.55 8.47 8.26 2yreA14 MET 1 HA 0.00 0.15 0.85 -0.75 4.52 4.77 2yreA14 MET 1 HB2 0.00 -0.02 0.08 -0.04 2.15 2.18 2yreA14 MET 1 HB3 0.00 0.03 -0.01 -0.04 2.03 2.02 2yreA14 MET 1 HG2 0.00 0.05 -0.01 -0.04 2.63 2.63 2yreA14 MET 1 HG3 0.00 -0.04 -0.69 -0.04 2.56 1.79 2yreA14 MET 1 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.01 2yreA14 GLU 2 H 0.00 0.27 0.15 -0.55 8.60 8.48 2yreA14 GLU 2 HA 0.00 0.15 0.83 -0.75 4.29 4.52 2yreA14 GLU 2 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 2yreA14 GLU 2 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 2yreA14 GLU 2 HG2 0.01 -0.14 -0.49 -0.04 2.34 1.67 2yreA14 GLU 2 HG3 0.01 0.01 -0.07 -0.04 2.34 2.24 2yreA14 GLU 3 H 0.00 0.18 0.17 -0.55 8.60 8.41 2yreA14 GLU 3 HA 0.00 0.22 0.90 -0.75 4.29 4.65 2yreA14 GLU 3 HB2 -0.00 -0.01 -0.01 -0.04 2.09 2.02 2yreA14 GLU 3 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 2yreA14 GLU 3 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.24 2yreA14 GLU 3 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 2yreA14 GLU 4 H -0.01 0.21 0.16 -0.55 8.60 8.41 2yreA14 GLU 4 HA -0.01 0.16 0.98 -0.75 4.29 4.67 2yreA14 GLU 4 HB2 0.00 -0.00 -0.08 -0.04 2.09 1.97 2yreA14 GLU 4 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 2yreA14 GLU 4 HG2 -0.13 0.24 -0.09 -0.04 2.34 2.32 2yreA14 GLU 4 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2yreA14 LEU 5 H -0.05 0.14 0.15 -0.55 8.37 8.06 2yreA14 LEU 5 HA -0.06 0.18 0.86 -0.75 4.35 4.58 2yreA14 LEU 5 HB2 -0.03 -0.06 0.16 -0.04 1.64 1.66 2yreA14 LEU 5 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 2yreA14 LEU 5 HG -0.05 0.41 -0.22 -0.04 1.64 1.74 2yreA14 LEU 5 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2yreA14 LEU 5 HD23 0.01 -0.02 0.06 -0.04 0.89 0.89 2yreA14 GLN 6 H -0.07 0.08 0.13 -0.55 8.47 8.07 2yreA14 GLN 6 HA -0.16 0.05 0.32 -0.75 4.36 3.82 2yreA14 GLN 6 HB2 -0.03 -0.05 0.07 -0.04 2.15 2.10 2yreA14 GLN 6 HB3 -0.04 0.05 0.11 -0.04 2.02 2.09 2yreA14 GLN 6 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.32 2yreA14 GLN 6 HG3 -0.01 -0.01 -0.28 -0.04 2.39 2.05 2yreA14 GLN 6 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 2yreA14 GLN 6 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.65 2yreA14 HIS 7 H -0.02 0.09 0.09 -0.55 8.41 8.02 2yreA14 HIS 7 HA -0.01 0.44 1.01 -0.75 4.63 5.32 2yreA14 HIS 7 HB2 -0.06 -0.16 0.18 -0.04 3.26 3.19 2yreA14 HIS 7 HB3 -0.03 0.18 0.09 -0.04 3.20 3.39 2yreA14 HIS 7 HD2 -0.00 0.21 -0.11 -0.04 6.97 7.02 2yreA14 HIS 7 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.60 2yreA14 SER 8 H 0.09 0.39 0.18 -0.55 8.46 8.58 2yreA14 SER 8 HA 0.03 0.03 0.31 -0.75 4.49 4.10 2yreA14 SER 8 HB2 0.04 0.06 0.17 -0.04 3.95 4.18 2yreA14 SER 8 HB3 0.05 -0.05 0.08 -0.04 3.93 3.97 2yreA14 HIS 9 H 0.11 0.39 -0.25 -0.55 8.41 8.12 2yreA14 HIS 9 HA -0.01 0.10 0.38 -0.75 4.63 4.34 2yreA14 HIS 9 HB2 -0.04 -0.03 -0.11 -0.04 3.26 3.04 2yreA14 HIS 9 HB3 -0.11 0.10 -0.03 -0.04 3.20 3.12 2yreA14 HIS 9 HD2 -0.45 -0.11 -0.02 -0.04 6.97 6.35 2yreA14 HIS 9 HE1 0.06 -0.02 -0.07 -0.04 7.75 7.68 2yreA14 CYS 10 H 0.03 0.11 0.10 -0.55 8.50 8.20 2yreA14 CYS 10 HA -0.27 0.02 0.42 -0.75 4.58 4.00 2yreA14 CYS 10 HB2 0.02 -0.03 0.21 -0.04 2.97 3.13 2yreA14 CYS 10 HB3 -0.05 -0.03 0.12 -0.04 2.97 2.97 2yreA14 VAL 11 H -0.00 0.59 -0.09 -0.55 8.24 8.18 2yreA14 VAL 11 HA -0.01 -0.03 0.34 -0.75 4.13 3.67 2yreA14 VAL 11 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 2yreA14 VAL 11 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 2yreA14 VAL 11 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 2yreA14 ASN 12 H -0.09 0.47 -0.80 -0.55 8.53 7.56 2yreA14 ASN 12 HA -0.04 0.11 0.90 -0.75 4.76 4.98 2yreA14 ASN 12 HB2 -0.05 0.19 0.20 -0.04 2.88 3.18 2yreA14 ASN 12 HB3 -0.05 -0.12 0.26 -0.04 2.79 2.85 2yreA14 ASN 12 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2yreA14 ASN 12 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.63 2yreA14 CYS 13 H -0.08 0.73 -0.05 -0.55 8.50 8.56 2yreA14 CYS 13 HA -0.09 0.06 0.93 -0.75 4.58 4.72 2yreA14 CYS 13 HB2 -0.67 0.06 -0.20 -0.04 2.97 2.13 2yreA14 CYS 13 HB3 -0.12 -0.03 0.20 -0.04 2.97 2.98 2yreA14 VAL 14 H -0.00 0.17 0.07 -0.55 8.24 7.93 2yreA14 VAL 14 HA 0.05 0.24 0.90 -0.75 4.13 4.56 2yreA14 VAL 14 HB 0.02 0.01 0.18 -0.04 2.12 2.29 2yreA14 VAL 14 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 2yreA14 VAL 14 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.91 2yreA14 SER 15 H 0.04 0.11 -0.13 -0.55 8.46 7.93 2yreA14 SER 15 HA 0.02 0.20 0.90 -0.75 4.49 4.86 2yreA14 SER 15 HB2 0.03 0.07 0.00 -0.04 3.95 4.01 2yreA14 SER 15 HB3 0.04 -0.01 0.05 -0.04 3.93 3.97 2yreA14 ARG 16 H 0.01 0.15 0.19 -0.55 8.46 8.25 2yreA14 ARG 16 HA -0.01 0.51 0.77 -0.75 4.34 4.85 2yreA14 ARG 16 HB2 -0.02 -0.08 0.11 -0.04 1.90 1.86 2yreA14 ARG 16 HB3 0.02 0.06 0.13 -0.04 1.80 1.98 2yreA14 ARG 16 HG2 0.01 -0.01 0.18 -0.04 1.67 1.81 2yreA14 ARG 16 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 2yreA14 ARG 16 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2yreA14 ARG 16 HD3 0.01 0.05 0.06 -0.04 3.22 3.30 2yreA14 ARG 17 H -0.01 0.04 0.02 -0.55 8.46 7.96 2yreA14 ARG 17 HA -0.04 0.22 0.62 -0.75 4.34 4.39 2yreA14 ARG 17 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.88 2yreA14 ARG 17 HB3 -0.01 -0.00 0.07 -0.04 1.80 1.81 2yreA14 ARG 17 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 2yreA14 ARG 17 HG3 -0.02 0.04 0.07 -0.04 1.67 1.72 2yreA14 ARG 17 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.16 2yreA14 ARG 17 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.13 2yreA14 CYS 18 H -0.03 0.16 -0.99 -0.55 8.50 7.10 2yreA14 CYS 18 HA 0.03 -0.02 0.30 -0.75 4.58 4.14 2yreA14 CYS 18 HB2 0.08 -0.05 -0.01 -0.04 2.97 2.95 2yreA14 CYS 18 HB3 -0.03 0.14 -0.03 -0.04 2.97 3.00 2yreA14 MET 19 H 0.03 0.11 0.07 -0.55 8.47 8.14 2yreA14 MET 19 HA -0.02 0.23 0.84 -0.75 4.52 4.81 2yreA14 MET 19 HB2 -0.00 -0.03 0.15 -0.04 2.15 2.23 2yreA14 MET 19 HB3 -0.01 -0.01 0.14 -0.04 2.03 2.11 2yreA14 MET 19 HG2 -0.01 0.30 -0.17 -0.04 2.63 2.70 2yreA14 MET 19 HG3 -0.01 -0.04 -0.02 -0.04 2.56 2.44 2yreA14 MET 19 HE3 -0.02 -0.02 -0.02 -0.04 2.10 1.99 2yreA14 THR 20 H 0.02 0.13 -0.26 -0.55 8.28 7.62 2yreA14 THR 20 HA -0.03 0.15 0.72 -0.75 4.39 4.47 2yreA14 THR 20 HB -0.20 -0.03 -0.05 -0.04 4.32 4.00 2yreA14 THR 20 HG23 -0.32 0.02 -0.17 -0.04 1.22 0.70 2yreA14 ARG 21 H -0.07 0.11 0.09 -0.55 8.46 8.04 2yreA14 ARG 21 HA -0.05 0.13 0.38 -0.75 4.34 4.05 2yreA14 ARG 21 HB2 -0.04 -0.00 0.11 -0.04 1.90 1.92 2yreA14 ARG 21 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.69 2yreA14 ARG 21 HG2 -0.04 0.10 -0.13 -0.04 1.67 1.55 2yreA14 ARG 21 HG3 -0.03 0.01 0.01 -0.04 1.67 1.61 2yreA14 ARG 21 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2yreA14 ARG 21 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2yreA14 PRO 22 HA -0.12 -0.11 -0.03 -0.51 4.44 3.67 2yreA14 PRO 22 HB2 -0.05 0.03 -0.05 -0.04 2.28 2.17 2yreA14 PRO 22 HB3 -0.03 -0.09 -0.34 -0.04 2.02 1.52 2yreA14 PRO 22 HG2 -0.04 0.04 0.11 -0.04 2.03 2.11 2yreA14 PRO 22 HG3 -0.03 0.00 0.04 -0.04 2.03 2.01 2yreA14 PRO 22 HD2 -0.04 0.06 0.17 -0.04 3.68 3.83 2yreA14 PRO 22 HD3 -0.04 0.29 0.17 -0.04 3.65 4.03 2yreA14 GLU 23 H -0.16 0.08 0.31 -0.55 8.60 8.30 2yreA14 GLU 23 HA -0.06 0.28 0.95 -0.75 4.29 4.70 2yreA14 GLU 23 HB2 -0.09 -0.17 0.15 -0.04 2.09 1.94 2yreA14 GLU 23 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.87 2yreA14 GLU 23 HG2 -0.06 0.05 -0.20 -0.04 2.34 2.10 2yreA14 GLU 23 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.23 2yreA14 PRO 24 HA -0.00 0.09 0.44 -0.51 4.44 4.46 2yreA14 PRO 24 HB2 0.01 0.05 0.23 -0.04 2.28 2.53 2yreA14 PRO 24 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 2yreA14 PRO 24 HG2 -0.01 0.02 0.15 -0.04 2.03 2.16 2yreA14 PRO 24 HG3 -0.01 0.07 0.12 -0.04 2.03 2.18 2yreA14 PRO 24 HD2 -0.03 0.08 0.20 -0.04 3.68 3.89 2yreA14 PRO 24 HD3 -0.03 0.20 0.20 -0.04 3.65 3.98 2yreA14 GLY 25 H -0.04 0.49 0.25 -0.55 8.43 8.59 2yreA14 GLY 25 HA2 0.17 0.06 0.36 -0.51 4.01 4.10 2yreA14 GLY 25 HA3 0.06 0.22 0.87 -0.51 4.01 4.65 2yreA14 ILE 26 H -0.04 0.12 -0.33 -0.55 8.25 7.45 2yreA14 ILE 26 HA 0.03 0.06 0.65 -0.75 4.18 4.17 2yreA14 ILE 26 HB -0.06 -0.07 0.17 -0.04 1.89 1.89 2yreA14 ILE 26 HG12 -0.01 0.06 -0.02 -0.04 1.49 1.48 2yreA14 ILE 26 HG13 0.01 0.02 -0.05 -0.04 1.21 1.15 2yreA14 ILE 26 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2yreA14 ILE 26 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.67 2yreA14 SER 27 H -0.17 0.11 0.26 -0.55 8.46 8.12 2yreA14 SER 27 HA -0.23 0.08 0.94 -0.75 4.49 4.53 2yreA14 SER 27 HB2 -0.28 0.15 -0.06 -0.04 3.95 3.72 2yreA14 SER 27 HB3 -0.47 0.04 0.02 -0.04 3.93 3.48 2yreA14 CYS 28 H -0.18 0.20 0.19 -0.55 8.50 8.16 2yreA14 CYS 28 HA -0.12 0.19 0.85 -0.75 4.58 4.75 2yreA14 CYS 28 HB2 0.05 0.02 0.11 -0.04 2.97 3.11 2yreA14 CYS 28 HB3 -0.38 0.04 -0.15 -0.04 2.97 2.44 2yreA14 ASP 29 H 0.02 0.12 0.14 -0.55 8.40 8.13 2yreA14 ASP 29 HA 0.01 0.12 0.41 -0.75 4.63 4.42 2yreA14 ASP 29 HB2 0.01 -0.02 0.01 -0.04 2.71 2.66 2yreA14 ASP 29 HB3 -0.01 0.08 0.14 -0.04 2.70 2.87 2yreA14 LEU 30 H -0.05 0.18 0.21 -0.55 8.37 8.16 2yreA14 LEU 30 HA -0.13 0.00 0.90 -0.75 4.35 4.37 2yreA14 LEU 30 HB2 -0.13 0.03 0.11 -0.04 1.64 1.60 2yreA14 LEU 30 HB3 -0.19 0.04 -0.12 -0.04 1.64 1.32 2yreA14 LEU 30 HG -0.56 -0.01 -0.13 -0.04 1.64 0.90 2yreA14 LEU 30 HD13 -0.17 -0.03 -0.05 -0.04 0.93 0.64 2yreA14 LEU 30 HD23 -0.44 0.01 -0.43 -0.04 0.89 -0.00 2yreA14 ILE 31 H -0.20 0.49 0.25 -0.55 8.25 8.23 2yreA14 ILE 31 HA -0.14 0.15 0.88 -0.75 4.18 4.31 2yreA14 ILE 31 HB -0.12 0.09 0.00 -0.04 1.89 1.83 2yreA14 ILE 31 HG12 -0.02 -0.04 0.00 -0.04 1.49 1.39 2yreA14 ILE 31 HG13 -0.12 -0.00 0.11 -0.04 1.21 1.16 2yreA14 ILE 31 HG23 -0.04 0.05 -0.22 -0.04 0.93 0.68 2yreA14 ILE 31 HD13 -0.21 0.04 -0.21 -0.04 0.88 0.45 2yreA14 GLY 32 H -0.18 0.15 0.13 -0.55 8.43 7.99 2yreA14 GLY 32 HA2 -0.41 0.07 0.67 -0.51 4.01 3.83 2yreA14 GLY 32 HA3 -0.20 0.05 0.32 -0.51 4.01 3.66 2yreA14 CYS 33 H -0.45 0.35 0.31 -0.55 8.50 8.17 2yreA14 CYS 33 HA 0.06 0.14 0.39 -0.75 4.58 4.42 2yreA14 CYS 33 HB2 0.17 0.21 0.24 -0.04 2.97 3.54 2yreA14 CYS 33 HB3 -0.00 -0.31 0.11 -0.04 2.97 2.73 2yreA14 PRO 34 HA 0.01 0.16 0.47 -0.51 4.44 4.58 2yreA14 PRO 34 HB2 0.06 0.05 0.05 -0.04 2.28 2.40 2yreA14 PRO 34 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 2yreA14 PRO 34 HG2 0.12 0.03 0.01 -0.04 2.03 2.14 2yreA14 PRO 34 HG3 0.11 0.08 0.05 -0.04 2.03 2.23 2yreA14 PRO 34 HD2 0.26 0.03 0.21 -0.04 3.68 4.13 2yreA14 PRO 34 HD3 0.12 0.20 0.15 -0.04 3.65 4.07 2yreA14 LEU 35 H 0.07 -0.03 -0.52 -0.55 8.37 7.35 2yreA14 LEU 35 HA 0.11 0.30 0.78 -0.75 4.35 4.79 2yreA14 LEU 35 HB2 0.13 -0.12 -0.03 -0.04 1.64 1.58 2yreA14 LEU 35 HB3 0.36 0.06 0.07 -0.04 1.64 2.08 2yreA14 LEU 35 HG 0.12 -0.05 -0.23 -0.04 1.64 1.44 2yreA14 LEU 35 HD13 0.16 0.01 -0.24 -0.04 0.93 0.82 2yreA14 LEU 35 HD23 0.13 0.04 -0.09 -0.04 0.89 0.93 2yreA14 VAL 36 H -0.03 0.39 -0.38 -0.55 8.24 7.67 2yreA14 VAL 36 HA -0.10 0.02 0.27 -0.75 4.13 3.56 2yreA14 VAL 36 HB -0.05 -0.01 0.14 -0.04 2.12 2.15 2yreA14 VAL 36 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 2yreA14 VAL 36 HG23 0.05 0.02 -0.21 -0.04 0.95 0.77 2yreA14 CYS 37 H -0.25 -0.08 -0.51 -0.55 8.50 7.11 2yreA14 CYS 37 HA -1.75 0.17 0.38 -0.75 4.58 2.63 2yreA14 CYS 37 HB2 -0.28 -0.02 0.07 -0.04 2.97 2.70 2yreA14 CYS 37 HB3 -0.21 -0.06 -0.01 -0.04 2.97 2.65 2yreA14 GLY 38 H -0.15 -0.11 -0.33 -0.55 8.43 7.30 2yreA14 GLY 38 HA2 -0.07 0.01 0.19 -0.51 4.01 3.63 2yreA14 GLY 38 HA3 -0.07 0.26 0.76 -0.51 4.01 4.45 2yreA14 ALA 39 H -0.05 0.01 0.07 -0.55 8.40 7.89 2yreA14 ALA 39 HA 0.02 0.15 0.64 -0.75 4.34 4.39 2yreA14 ALA 39 HB3 0.19 0.04 -0.12 -0.04 1.41 1.48 2yreA14 VAL 40 H -0.03 0.19 0.11 -0.55 8.24 7.96 2yreA14 VAL 40 HA -0.41 0.10 0.90 -0.75 4.13 3.97 2yreA14 VAL 40 HB -0.09 0.02 0.24 -0.04 2.12 2.25 2yreA14 VAL 40 HG13 -0.18 0.01 -0.11 -0.04 0.97 0.64 2yreA14 VAL 40 HG23 -0.12 -0.02 -0.11 -0.04 0.95 0.66 2yreA14 PHE 41 H -0.95 0.41 0.25 -0.55 8.34 7.50 2yreA14 PHE 41 HA -0.09 0.24 0.86 -0.75 4.62 4.88 2yreA14 PHE 41 HB2 -0.02 -0.03 -0.10 -0.04 3.15 2.95 2yreA14 PHE 41 HB3 -0.09 0.08 -0.13 -0.04 3.06 2.88 2yreA14 PHE 41 HD2 -0.26 -0.01 -0.42 -0.04 7.28 6.55 2yreA14 PHE 41 HE2 -0.41 -0.03 -0.01 -0.04 7.38 6.89 2yreA14 PHE 41 HZ -0.14 -0.11 0.05 -0.04 7.32 7.08 2yreA14 HIS 42 H 0.22 0.20 0.16 -0.55 8.41 8.44 2yreA14 HIS 42 HA 0.05 0.17 0.54 -0.75 4.63 4.64 2yreA14 HIS 42 HB2 0.14 -0.01 0.23 -0.04 3.26 3.57 2yreA14 HIS 42 HB3 0.15 -0.09 0.09 -0.04 3.20 3.30 2yreA14 HIS 42 HD2 0.09 0.12 0.12 -0.04 6.97 7.26 2yreA14 HIS 42 HE1 0.08 0.05 0.00 -0.04 7.75 7.83 2yreA14 SER 43 H 0.11 0.50 0.31 -0.55 8.46 8.84 2yreA14 SER 43 HA 0.09 0.10 0.35 -0.75 4.49 4.26 2yreA14 SER 43 HB2 0.07 0.04 0.01 -0.04 3.95 4.03 2yreA14 SER 43 HB3 0.05 0.07 0.05 -0.04 3.93 4.06 2yreA14 CYS 44 H 0.20 0.06 -0.39 -0.55 8.50 7.82 2yreA14 CYS 44 HA 0.08 0.14 0.45 -0.75 4.58 4.49 2yreA14 CYS 44 HB2 -0.02 0.08 -0.02 -0.04 2.97 2.97 2yreA14 CYS 44 HB3 0.13 0.02 0.02 -0.04 2.97 3.10 2yreA14 LYS 45 H 0.22 0.12 -0.14 -0.55 8.42 8.07 2yreA14 LYS 45 HA 0.08 0.07 0.42 -0.75 4.32 4.14 2yreA14 LYS 45 HB2 0.28 0.01 0.12 -0.04 1.87 2.25 2yreA14 LYS 45 HB3 0.13 0.02 0.07 -0.04 1.79 1.97 2yreA14 LYS 45 HG2 0.17 -0.13 0.06 -0.04 1.46 1.51 2yreA14 LYS 45 HG3 0.22 0.07 0.10 -0.04 1.46 1.81 2yreA14 LYS 45 HD2 0.07 0.13 -0.00 -0.04 1.69 1.85 2yreA14 LYS 45 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 2yreA14 LYS 45 HE2 0.04 -0.15 -0.11 -0.04 2.99 2.74 2yreA14 LYS 45 HE3 0.03 0.19 -0.51 -0.04 2.99 2.65 2yreA14 ALA 46 H 0.26 0.45 -0.62 -0.55 8.40 7.94 2yreA14 ALA 46 HA 0.02 -0.03 0.32 -0.75 4.34 3.89 2yreA14 ALA 46 HB3 0.34 0.08 0.03 -0.04 1.41 1.82 2yreA14 ASP 47 H 0.09 0.37 -0.28 -0.55 8.40 8.03 2yreA14 ASP 47 HA 0.04 0.05 0.38 -0.75 4.63 4.35 2yreA14 ASP 47 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 2yreA14 ASP 47 HB3 0.02 0.06 0.05 -0.04 2.70 2.80 2yreA14 GLU 48 H 0.02 0.21 -0.39 -0.55 8.60 7.89 2yreA14 GLU 48 HA -0.02 0.15 0.68 -0.75 4.29 4.35 2yreA14 GLU 48 HB2 -0.02 0.00 0.08 -0.04 2.09 2.12 2yreA14 GLU 48 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.97 2yreA14 GLU 48 HG2 0.02 -0.06 0.18 -0.04 2.34 2.45 2yreA14 GLU 48 HG3 -0.02 0.06 -0.24 -0.04 2.34 2.10 2yreA14 HIS 49 H -0.05 0.51 -0.01 -0.55 8.41 8.31 2yreA14 HIS 49 HA -0.24 0.05 0.47 -0.75 4.63 4.15 2yreA14 HIS 49 HB2 -0.77 0.00 -0.01 -0.04 3.26 2.44 2yreA14 HIS 49 HB3 -0.92 0.04 0.16 -0.04 3.20 2.44 2yreA14 HIS 49 HD2 -0.34 0.05 -0.06 -0.04 6.97 6.57 2yreA14 HIS 49 HE1 0.05 -0.09 -0.07 -0.04 7.75 7.59 2yreA14 ARG 50 H -0.06 0.63 -0.04 -0.55 8.46 8.45 2yreA14 ARG 50 HA -0.07 -0.09 0.29 -0.75 4.34 3.71 2yreA14 ARG 50 HB2 0.02 -0.05 0.05 -0.04 1.90 1.88 2yreA14 ARG 50 HB3 0.04 0.06 0.11 -0.04 1.80 1.97 2yreA14 ARG 50 HG2 -0.01 0.23 -0.07 -0.04 1.67 1.77 2yreA14 ARG 50 HG3 -0.02 0.07 -0.42 -0.04 1.67 1.25 2yreA14 ARG 50 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2yreA14 ARG 50 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 2yreA14 LEU 51 H -0.10 0.10 -0.98 -0.55 8.37 6.84 2yreA14 LEU 51 HA -0.05 0.04 0.35 -0.75 4.35 3.93 2yreA14 LEU 51 HB2 -0.08 0.15 0.14 -0.04 1.64 1.81 2yreA14 LEU 51 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 2yreA14 LEU 51 HG -0.04 0.02 0.04 -0.04 1.64 1.61 2yreA14 LEU 51 HD13 -0.03 0.00 0.11 -0.04 0.93 0.97 2yreA14 LEU 51 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2yreA14 LEU 52 H -0.20 0.26 0.01 -0.55 8.37 7.89 2yreA14 LEU 52 HA -0.09 0.10 0.58 -0.75 4.35 4.18 2yreA14 LEU 52 HB2 -0.24 -0.04 0.11 -0.04 1.64 1.43 2yreA14 LEU 52 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.48 2yreA14 LEU 52 HG -0.07 0.01 -0.03 -0.04 1.64 1.51 2yreA14 LEU 52 HD13 -0.11 -0.00 0.10 -0.04 0.93 0.88 2yreA14 LEU 52 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 2yreA14 CYS 53 H -0.52 0.59 0.00 -0.55 8.50 8.02 2yreA14 CYS 53 HA -0.20 -0.04 0.29 -0.75 4.58 3.88 2yreA14 CYS 53 HB2 -0.80 -0.04 -0.11 -0.04 2.97 1.98 2yreA14 CYS 53 HB3 -0.15 0.15 0.01 -0.04 2.97 2.93 2yreA14 PRO 54 HA 0.04 0.22 0.51 -0.51 4.44 4.69 2yreA14 PRO 54 HB2 0.13 -0.11 -0.00 -0.04 2.28 2.26 2yreA14 PRO 54 HB3 0.07 0.12 0.09 -0.04 2.02 2.25 2yreA14 PRO 54 HG2 0.34 -0.09 0.15 -0.04 2.03 2.39 2yreA14 PRO 54 HG3 0.13 0.10 0.08 -0.04 2.03 2.30 2yreA14 PRO 54 HD2 0.07 -0.02 0.19 -0.04 3.68 3.88 2yreA14 PRO 54 HD3 0.02 0.22 0.11 -0.04 3.65 3.95 2yreA14 PHE 55 H 0.43 0.13 0.01 -0.55 8.34 8.36 2yreA14 PHE 55 HA 0.02 -0.04 0.36 -0.75 4.62 4.20 2yreA14 PHE 55 HB2 0.06 -0.11 0.05 -0.04 3.15 3.12 2yreA14 PHE 55 HB3 0.05 0.03 -0.06 -0.04 3.06 3.03 2yreA14 PHE 55 HD2 0.04 -0.05 0.06 -0.04 7.28 7.29 2yreA14 PHE 55 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 2yreA14 PHE 55 HZ 0.03 0.01 0.01 -0.04 7.32 7.32 2yreA14 GLU 56 H 0.14 -0.01 -0.67 -0.55 8.60 7.51 2yreA14 GLU 56 HA 0.09 -0.13 0.27 -0.75 4.29 3.77 2yreA14 GLU 56 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 2yreA14 GLU 56 HB3 0.02 0.14 -0.08 -0.04 1.99 2.02 2yreA14 GLU 56 HG2 0.00 0.20 0.01 -0.04 2.34 2.51 2yreA14 GLU 56 HG3 0.02 0.07 -0.04 -0.04 2.34 2.35 2yreA14 ARG 57 H 0.04 0.00 0.13 -0.55 8.46 8.08 2yreA14 ARG 57 HA 0.01 -0.00 0.29 -0.75 4.34 3.88 2yreA14 ARG 57 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 2yreA14 ARG 57 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 2yreA14 ARG 57 HG2 0.00 0.02 -0.33 -0.04 1.67 1.32 2yreA14 ARG 57 HG3 -0.00 -0.02 -0.18 -0.04 1.67 1.43 2yreA14 ARG 57 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 2yreA14 ARG 57 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.09 2yreA14 VAL 58 H 0.00 0.39 0.17 -0.55 8.24 8.25 2yreA14 VAL 58 HA 0.01 0.14 0.78 -0.75 4.13 4.30 2yreA14 VAL 58 HB 0.01 0.02 0.08 -0.04 2.12 2.19 2yreA14 VAL 58 HG13 0.01 0.11 -0.24 -0.04 0.97 0.80 2yreA14 VAL 58 HG23 0.01 -0.05 -0.01 -0.04 0.95 0.85 2yreA14 PRO 59 HA 0.02 0.10 0.55 -0.51 4.44 4.60 2yreA14 PRO 59 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 2yreA14 PRO 59 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 2yreA14 PRO 59 HG2 0.03 0.03 0.06 -0.04 2.03 2.10 2yreA14 PRO 59 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2yreA14 PRO 59 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 2yreA14 PRO 59 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 2yreA14 CYS 60 H 0.06 0.58 0.24 -0.55 8.50 8.83 2yreA14 CYS 60 HA 0.09 -0.03 0.31 -0.75 4.58 4.20 2yreA14 CYS 60 HB2 0.15 0.03 0.04 -0.04 2.97 3.15 2yreA14 CYS 60 HB3 0.15 0.09 0.04 -0.04 2.97 3.20 2yreA14 LEU 61 H 0.07 0.12 0.15 -0.55 8.37 8.17 2yreA14 LEU 61 HA 0.04 0.14 0.41 -0.75 4.35 4.19 2yreA14 LEU 61 HB2 0.02 -0.07 0.12 -0.04 1.64 1.68 2yreA14 LEU 61 HB3 0.03 0.03 -0.01 -0.04 1.64 1.64 2yreA14 LEU 61 HG 0.03 0.02 0.10 -0.04 1.64 1.75 2yreA14 LEU 61 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2yreA14 LEU 61 HD23 0.02 0.01 0.06 -0.04 0.89 0.95 2yreA14 ASN 62 H 0.06 0.02 -0.48 -0.55 8.53 7.59 2yreA14 ASN 62 HA 0.19 0.18 0.66 -0.75 4.76 5.03 2yreA14 ASN 62 HB2 -0.03 -0.07 -0.01 -0.04 2.88 2.73 2yreA14 ASN 62 HB3 -0.05 0.05 0.05 -0.04 2.79 2.79 2yreA14 ASN 62 HD21 -0.05 0.04 -0.10 -0.04 7.03 6.87 2yreA14 ASN 62 HD22 0.03 0.03 -0.10 -0.04 7.74 7.66 2yreA14 SER 63 H 0.10 0.60 -0.57 -0.55 8.46 8.05 2yreA14 SER 63 HA 0.11 -0.04 0.44 -0.75 4.49 4.25 2yreA14 SER 63 HB2 0.07 0.12 -0.04 -0.04 3.95 4.05 2yreA14 SER 63 HB3 0.06 -0.03 0.05 -0.04 3.93 3.96 2yreA14 ASP 64 H 0.09 0.18 -0.11 -0.55 8.40 8.02 2yreA14 ASP 64 HA 0.01 0.05 0.29 -0.75 4.63 4.23 2yreA14 ASP 64 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 2yreA14 ASP 64 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.58 2yreA14 PHE 65 H 0.30 0.07 -0.50 -0.55 8.34 7.66 2yreA14 PHE 65 HA 0.01 0.01 0.34 -0.75 4.62 4.23 2yreA14 PHE 65 HB2 0.02 0.21 0.09 -0.04 3.15 3.43 2yreA14 PHE 65 HB3 0.02 -0.02 -0.04 -0.04 3.06 2.98 2yreA14 PHE 65 HD2 0.01 -0.05 0.01 -0.04 7.28 7.21 2yreA14 PHE 65 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 2yreA14 PHE 65 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 2yreA14 GLY 66 H 0.18 0.22 -0.19 -0.55 8.43 8.09 2yreA14 GLY 66 HA2 0.08 0.04 0.23 -0.51 4.01 3.85 2yreA14 GLY 66 HA3 0.09 0.14 0.93 -0.51 4.01 4.67 2yreA14 CYS 67 H 0.13 0.27 0.21 -0.55 8.50 8.56 2yreA14 CYS 67 HA 0.18 0.22 0.97 -0.75 4.58 5.20 2yreA14 CYS 67 HB2 0.15 0.06 -0.02 -0.04 2.97 3.11 2yreA14 CYS 67 HB3 0.18 -0.01 0.07 -0.04 2.97 3.17 2yreA14 PRO 68 HA 0.01 0.10 0.37 -0.51 4.44 4.42 2yreA14 PRO 68 HB2 -0.12 0.00 -0.01 -0.04 2.28 2.12 2yreA14 PRO 68 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2yreA14 PRO 68 HG2 -0.15 -0.01 0.04 -0.04 2.03 1.87 2yreA14 PRO 68 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 2yreA14 PRO 68 HD2 0.20 0.04 0.30 -0.04 3.68 4.17 2yreA14 PRO 68 HD3 0.08 0.33 0.14 -0.04 3.65 4.15 2yreA14 PHE 69 H 0.25 0.00 -0.35 -0.55 8.34 7.68 2yreA14 PHE 69 HA -0.13 0.03 0.36 -0.75 4.62 4.12 2yreA14 PHE 69 HB2 -0.22 -0.06 0.03 -0.04 3.15 2.86 2yreA14 PHE 69 HB3 -0.78 0.01 -0.10 -0.04 3.06 2.15 2yreA14 PHE 69 HD2 -0.13 -0.03 0.01 -0.04 7.28 7.09 2yreA14 PHE 69 HE2 0.05 0.01 0.02 -0.04 7.38 7.42 2yreA14 PHE 69 HZ 0.06 0.03 0.01 -0.04 7.32 7.38 2yreA14 THR 70 H -0.06 0.17 0.19 -0.55 8.28 8.03 2yreA14 THR 70 HA -0.01 0.16 0.90 -0.75 4.39 4.68 2yreA14 THR 70 HB -0.01 -0.02 -0.12 -0.04 4.32 4.13 2yreA14 THR 70 HG23 -0.01 0.06 -0.20 -0.04 1.22 1.03 2yreA14 MET 71 H -0.01 0.71 0.24 -0.55 8.47 8.86 2yreA14 MET 71 HA -0.02 0.09 0.51 -0.75 4.52 4.35 2yreA14 MET 71 HB2 -0.04 -0.13 0.10 -0.04 2.15 2.04 2yreA14 MET 71 HB3 -0.02 0.14 -0.10 -0.04 2.03 2.00 2yreA14 MET 71 HG2 -0.01 0.10 -0.32 -0.04 2.63 2.36 2yreA14 MET 71 HG3 -0.00 -0.06 -0.44 -0.04 2.56 2.02 2yreA14 MET 71 HE3 -0.02 0.05 -0.24 -0.04 2.10 1.85 2yreA14 ALA 72 H -0.07 0.07 0.15 -0.55 8.40 8.01 2yreA14 ALA 72 HA -0.02 0.53 0.42 -0.75 4.34 4.51 2yreA14 ALA 72 HB3 -0.17 0.01 0.13 -0.04 1.41 1.34 2yreA14 ARG 73 H 0.01 0.74 0.32 -0.55 8.46 8.98 2yreA14 ARG 73 HA 0.01 0.04 0.35 -0.75 4.34 3.99 2yreA14 ARG 73 HB2 0.01 0.21 0.23 -0.04 1.90 2.31 2yreA14 ARG 73 HB3 0.02 -0.14 0.15 -0.04 1.80 1.78 2yreA14 ARG 73 HG2 0.01 -0.09 -0.00 -0.04 1.67 1.55 2yreA14 ARG 73 HG3 0.01 -0.01 0.10 -0.04 1.67 1.72 2yreA14 ARG 73 HD2 0.00 0.07 0.02 -0.04 3.22 3.27 2yreA14 ARG 73 HD3 0.00 -0.08 0.02 -0.04 3.22 3.12 2yreA14 ASN 74 H -0.01 0.09 -0.67 -0.55 8.53 7.40 2yreA14 ASN 74 HA 0.00 0.14 0.54 -0.75 4.76 4.69 2yreA14 ASN 74 HB2 0.01 0.03 0.02 -0.04 2.88 2.90 2yreA14 ASN 74 HB3 0.04 -0.02 0.00 -0.04 2.79 2.78 2yreA14 ASN 74 HD21 -0.04 -0.05 -0.29 -0.04 7.03 6.61 2yreA14 ASN 74 HD22 -0.57 0.04 -0.04 -0.04 7.74 7.13 2yreA14 LYS 75 H -0.08 0.14 -0.08 -0.55 8.42 7.85 2yreA14 LYS 75 HA -0.04 0.02 0.41 -0.75 4.32 3.96 2yreA14 LYS 75 HB2 -0.11 -0.04 0.18 -0.04 1.87 1.86 2yreA14 LYS 75 HB3 -0.04 0.02 -0.06 -0.04 1.79 1.68 2yreA14 LYS 75 HG2 -0.04 0.02 0.03 -0.04 1.46 1.43 2yreA14 LYS 75 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.42 2yreA14 LYS 75 HD2 -0.06 0.02 0.03 -0.04 1.69 1.64 2yreA14 LYS 75 HD3 -0.13 -0.02 0.03 -0.04 1.68 1.53 2yreA14 LYS 75 HE2 -0.19 0.03 0.03 -0.04 2.99 2.82 2yreA14 LYS 75 HE3 -0.15 -0.05 0.07 -0.04 2.99 2.82 2yreA14 VAL 76 H -0.00 0.63 -0.51 -0.55 8.24 7.80 2yreA14 VAL 76 HA 0.08 -0.05 0.18 -0.75 4.13 3.58 2yreA14 VAL 76 HB 0.06 -0.21 0.04 -0.04 2.12 1.98 2yreA14 VAL 76 HG13 0.02 0.03 -0.15 -0.04 0.97 0.82 2yreA14 VAL 76 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 2yreA14 ALA 77 H 0.00 0.40 -0.87 -0.55 8.40 7.39 2yreA14 ALA 77 HA -0.02 0.04 0.40 -0.75 4.34 4.01 2yreA14 ALA 77 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2yreA14 GLU 78 H -0.01 0.24 0.08 -0.55 8.60 8.36 2yreA14 GLU 78 HA -0.02 0.04 0.36 -0.75 4.29 3.92 2yreA14 GLU 78 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 2yreA14 GLU 78 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.09 2yreA14 GLU 78 HG2 0.03 0.12 0.04 -0.04 2.34 2.48 2yreA14 GLU 78 HG3 0.03 -0.00 -0.30 -0.04 2.34 2.02 2yreA14 HIS 79 H 0.07 0.33 -0.47 -0.55 8.41 7.79 2yreA14 HIS 79 HA -0.13 0.06 0.36 -0.75 4.63 4.16 2yreA14 HIS 79 HB2 -0.06 -0.02 -0.07 -0.04 3.26 3.07 2yreA14 HIS 79 HB3 -0.07 0.07 -0.00 -0.04 3.20 3.15 2yreA14 HIS 79 HD2 -0.66 0.04 -0.09 -0.04 6.97 6.22 2yreA14 HIS 79 HE1 -0.16 -0.05 -0.06 -0.04 7.75 7.43 2yreA14 LEU 80 H -0.08 0.73 -0.00 -0.55 8.37 8.47 2yreA14 LEU 80 HA -0.39 -0.12 0.36 -0.75 4.35 3.45 2yreA14 LEU 80 HB2 -0.09 0.22 0.25 -0.04 1.64 1.99 2yreA14 LEU 80 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.47 2yreA14 LEU 80 HG -0.04 0.11 0.11 -0.04 1.64 1.78 2yreA14 LEU 80 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2yreA14 LEU 80 HD23 -0.10 -0.05 0.03 -0.04 0.89 0.72 2yreA14 GLU 81 H -0.13 0.36 -0.54 -0.55 8.60 7.75 2yreA14 GLU 81 HA -0.10 0.01 0.38 -0.75 4.29 3.83 2yreA14 GLU 81 HB2 -0.07 0.26 0.13 -0.04 2.09 2.36 2yreA14 GLU 81 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.86 2yreA14 GLU 81 HG2 -0.06 -0.04 0.02 -0.04 2.34 2.22 2yreA14 GLU 81 HG3 -0.05 0.11 0.02 -0.04 2.34 2.38 2yreA14 MET 82 H -0.20 0.41 -0.18 -0.55 8.47 7.96 2yreA14 MET 82 HA -0.13 0.18 0.85 -0.75 4.52 4.68 2yreA14 MET 82 HB2 -0.08 -0.06 0.17 -0.04 2.15 2.14 2yreA14 MET 82 HB3 -0.07 -0.04 0.00 -0.04 2.03 1.88 2yreA14 MET 82 HG2 -0.07 0.06 0.07 -0.04 2.63 2.65 2yreA14 MET 82 HG3 -0.19 0.06 -0.13 -0.04 2.56 2.26 2yreA14 MET 82 HE3 0.08 -0.02 -0.03 -0.04 2.10 2.09 2yreA14 CYS 83 H -0.35 0.38 -0.40 -0.55 8.50 7.58 2yreA14 CYS 83 HA -0.61 0.08 0.60 -0.75 4.58 3.88 2yreA14 CYS 83 HB2 -1.39 -0.02 -0.24 -0.04 2.97 1.28 2yreA14 CYS 83 HB3 -0.44 0.18 0.16 -0.04 2.97 2.84 2yreA14 PRO 84 HA -0.08 0.14 0.40 -0.51 4.44 4.39 2yreA14 PRO 84 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2yreA14 PRO 84 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2yreA14 PRO 84 HG2 0.07 -0.05 0.13 -0.04 2.03 2.13 2yreA14 PRO 84 HG3 0.15 0.08 0.11 -0.04 2.03 2.33 2yreA14 PRO 84 HD2 -0.18 0.01 0.24 -0.04 3.68 3.70 2yreA14 PRO 84 HD3 -0.16 0.30 0.27 -0.04 3.65 4.03 2yreA14 ALA 85 H -0.07 0.13 -0.04 -0.55 8.40 7.87 2yreA14 ALA 85 HA -0.14 0.12 0.32 -0.75 4.34 3.89 2yreA14 ALA 85 HB3 -0.09 -0.00 -0.01 -0.04 1.41 1.27 2yreA14 SER 86 H -0.20 0.04 -0.65 -0.55 8.46 7.10 2yreA14 SER 86 HA -0.23 0.01 0.27 -0.75 4.49 3.78 2yreA14 SER 86 HB2 -0.19 0.30 0.05 -0.04 3.95 4.06 2yreA14 SER 86 HB3 -0.14 -0.00 0.02 -0.04 3.93 3.77 2yreA14 VAL 87 H -0.16 0.38 -0.83 -0.55 8.24 7.08 2yreA14 VAL 87 HA -0.08 -0.03 0.23 -0.75 4.13 3.49 2yreA14 VAL 87 HB -0.06 -0.12 0.14 -0.04 2.12 2.04 2yreA14 VAL 87 HG13 -0.12 0.08 0.03 -0.04 0.97 0.92 2yreA14 VAL 87 HG23 -0.12 0.09 -0.10 -0.04 0.95 0.78 2yreA14 SER 88 H -0.09 0.08 -0.48 -0.55 8.46 7.42 2yreA14 SER 88 HA -0.06 0.15 0.98 -0.75 4.49 4.80 2yreA14 SER 88 HB2 -0.09 0.13 -0.02 -0.04 3.95 3.93 2yreA14 SER 88 HB3 -0.07 -0.02 0.13 -0.04 3.93 3.93 2yreA14 GLY 89 H -0.04 0.31 0.11 -0.55 8.43 8.27 2yreA14 GLY 89 HA2 -0.03 0.01 0.31 -0.51 4.01 3.80 2yreA14 GLY 89 HA3 -0.03 0.11 0.65 -0.51 4.01 4.23 2yreA14 PRO 90 HA -0.01 0.12 0.40 -0.51 4.44 4.44 2yreA14 PRO 90 HB2 -0.01 0.00 0.04 -0.04 2.28 2.27 2yreA14 PRO 90 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2yreA14 PRO 90 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.98 2yreA14 PRO 90 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 2yreA14 PRO 90 HD2 -0.02 0.12 0.21 -0.04 3.68 3.95 2yreA14 PRO 90 HD3 -0.02 0.11 0.16 -0.04 3.65 3.87 2yreA14 SER 91 H -0.02 -0.05 -0.77 -0.55 8.46 7.07 2yreA14 SER 91 HA -0.01 -0.02 0.30 -0.75 4.49 4.00 2yreA14 SER 91 HB2 -0.01 -0.10 0.01 -0.04 3.95 3.81 2yreA14 SER 91 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.85 2yreA14 SER 92 H -0.01 0.02 0.11 -0.55 8.46 8.04 2yreA14 SER 92 HA -0.00 0.07 0.35 -0.75 4.49 4.16 2yreA14 SER 92 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 2yreA14 SER 92 HB3 0.00 -0.07 0.06 -0.04 3.93 3.88 2yreA14 GLY 93 H -0.01 -0.09 -0.31 -0.55 8.43 7.48 2yreA14 GLY 93 HA2 0.00 0.08 0.21 -0.51 4.01 3.79 2yreA14 GLY 93 HA3 -0.01 -0.00 0.10 -0.51 4.01 3.59