============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 27 0.900 -10.644 4.058 -2.834 -99.200 -91.000 HIS 28 0.900 -3.145 6.452 -6.322 -99.200 -91.000 PHE 30 1.000 -10.079 8.404 1.689 -99.200 -91.000 HIS 76 0.900 -3.644 -7.065 6.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cteA14 GLY 1 HA2 0.00 -0.10 0.21 -0.51 4.01 3.60 2cteA14 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.60 2cteA14 SER 2 H -0.00 0.12 -0.00 -0.55 8.46 8.03 2cteA14 SER 2 HA -0.00 0.04 0.47 -0.75 4.49 4.25 2cteA14 SER 2 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 2cteA14 SER 2 HB3 0.00 0.25 -0.18 -0.04 3.93 3.96 2cteA14 SER 3 H -0.00 0.32 0.18 -0.55 8.46 8.41 2cteA14 SER 3 HA -0.00 0.10 0.50 -0.75 4.49 4.33 2cteA14 SER 3 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.94 2cteA14 SER 3 HB3 -0.00 0.13 -0.14 -0.04 3.93 3.88 2cteA14 GLY 4 H -0.00 0.10 0.09 -0.55 8.43 8.06 2cteA14 GLY 4 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.83 2cteA14 GLY 4 HA3 -0.00 0.19 0.76 -0.51 4.01 4.45 2cteA14 SER 5 H -0.01 0.14 0.06 -0.55 8.46 8.11 2cteA14 SER 5 HA -0.01 0.16 0.77 -0.75 4.49 4.66 2cteA14 SER 5 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.89 2cteA14 SER 5 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 2cteA14 SER 6 H -0.01 0.20 0.11 -0.55 8.46 8.21 2cteA14 SER 6 HA -0.01 0.22 0.97 -0.75 4.49 4.91 2cteA14 SER 6 HB2 -0.00 0.00 0.06 -0.04 3.95 3.96 2cteA14 SER 6 HB3 -0.00 0.01 0.00 -0.04 3.93 3.89 2cteA14 GLY 7 H -0.01 0.17 0.16 -0.55 8.43 8.21 2cteA14 GLY 7 HA2 -0.01 0.00 0.32 -0.51 4.01 3.82 2cteA14 GLY 7 HA3 -0.01 0.20 0.71 -0.51 4.01 4.40 2cteA14 ASP 8 H -0.01 0.22 0.12 -0.55 8.40 8.19 2cteA14 ASP 8 HA -0.01 0.11 0.64 -0.75 4.63 4.62 2cteA14 ASP 8 HB2 -0.00 -0.04 -0.02 -0.04 2.71 2.60 2cteA14 ASP 8 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 2cteA14 ILE 9 H -0.00 0.16 0.11 -0.55 8.25 7.96 2cteA14 ILE 9 HA -0.00 0.02 0.62 -0.75 4.18 4.06 2cteA14 ILE 9 HB -0.00 0.02 0.12 -0.04 1.89 1.98 2cteA14 ILE 9 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.45 2cteA14 ILE 9 HG13 -0.01 -0.09 -0.00 -0.04 1.21 1.07 2cteA14 ILE 9 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 2cteA14 ILE 9 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 2cteA14 VAL 10 H -0.00 0.07 0.23 -0.55 8.24 7.99 2cteA14 VAL 10 HA -0.00 0.07 0.41 -0.75 4.13 3.86 2cteA14 VAL 10 HB -0.00 -0.03 0.08 -0.04 2.12 2.13 2cteA14 VAL 10 HG13 -0.00 0.02 0.09 -0.04 0.97 1.04 2cteA14 VAL 10 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.98 2cteA14 ALA 11 H -0.00 0.13 0.11 -0.55 8.40 8.09 2cteA14 ALA 11 HA -0.00 0.23 0.80 -0.75 4.34 4.61 2cteA14 ALA 11 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 2cteA14 ARG 12 H -0.00 0.24 -0.42 -0.55 8.46 7.73 2cteA14 ARG 12 HA -0.00 0.18 0.73 -0.75 4.34 4.50 2cteA14 ARG 12 HB2 -0.00 -0.04 -0.12 -0.04 1.90 1.70 2cteA14 ARG 12 HB3 -0.00 0.03 0.02 -0.04 1.80 1.80 2cteA14 ARG 12 HG2 -0.00 -0.05 -0.79 -0.04 1.67 0.78 2cteA14 ARG 12 HG3 -0.00 -0.01 -0.12 -0.04 1.67 1.49 2cteA14 ARG 12 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2cteA14 ARG 12 HD3 -0.00 0.11 0.11 -0.04 3.22 3.40 2cteA14 LEU 13 H -0.00 0.16 0.09 -0.55 8.37 8.08 2cteA14 LEU 13 HA -0.00 0.11 0.65 -0.75 4.35 4.36 2cteA14 LEU 13 HB2 -0.00 -0.01 0.19 -0.04 1.64 1.77 2cteA14 LEU 13 HB3 -0.00 0.05 0.01 -0.04 1.64 1.65 2cteA14 LEU 13 HG -0.00 0.03 -0.05 -0.04 1.64 1.59 2cteA14 LEU 13 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.92 2cteA14 LEU 13 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2cteA14 GLN 14 H -0.00 0.23 0.24 -0.55 8.47 8.39 2cteA14 GLN 14 HA -0.00 0.10 0.85 -0.75 4.36 4.56 2cteA14 GLN 14 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 2cteA14 GLN 14 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 2cteA14 GLN 14 HG2 -0.00 -0.03 0.23 -0.04 2.40 2.56 2cteA14 GLN 14 HG3 -0.00 0.22 0.02 -0.04 2.39 2.59 2cteA14 GLN 14 HE21 -0.00 0.01 0.11 -0.04 6.97 7.05 2cteA14 GLN 14 HE22 -0.00 -0.03 0.09 -0.04 7.69 7.71 2cteA14 THR 15 H 0.00 0.08 0.14 -0.55 8.28 7.95 2cteA14 THR 15 HA 0.00 0.06 0.30 -0.75 4.39 3.99 2cteA14 THR 15 HB 0.00 0.02 0.13 -0.04 4.32 4.43 2cteA14 THR 15 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 2cteA14 GLN 16 H 0.00 0.11 0.17 -0.55 8.47 8.21 2cteA14 GLN 16 HA 0.00 0.18 0.94 -0.75 4.36 4.72 2cteA14 GLN 16 HB2 0.00 -0.03 0.16 -0.04 2.15 2.23 2cteA14 GLN 16 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2cteA14 GLN 16 HG2 0.00 -0.06 -0.08 -0.04 2.40 2.23 2cteA14 GLN 16 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 2cteA14 GLN 16 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 2cteA14 GLN 16 HE22 0.00 -0.08 -0.09 -0.04 7.69 7.48 2cteA14 ALA 17 H 0.00 0.25 0.26 -0.55 8.40 8.36 2cteA14 ALA 17 HA 0.00 0.17 0.74 -0.75 4.34 4.50 2cteA14 ALA 17 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 2cteA14 SER 18 H 0.00 0.20 0.13 -0.55 8.46 8.24 2cteA14 SER 18 HA 0.00 0.25 0.93 -0.75 4.49 4.91 2cteA14 SER 18 HB2 0.00 0.04 -0.08 -0.04 3.95 3.87 2cteA14 SER 18 HB3 0.00 0.01 -0.07 -0.04 3.93 3.84 2cteA14 ALA 19 H 0.00 0.64 0.29 -0.55 8.40 8.79 2cteA14 ALA 19 HA 0.00 0.20 0.95 -0.75 4.34 4.74 2cteA14 ALA 19 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 2cteA14 THR 20 H 0.01 0.21 0.21 -0.55 8.28 8.15 2cteA14 THR 20 HA 0.00 0.30 0.96 -0.75 4.39 4.90 2cteA14 THR 20 HB 0.01 -0.03 -0.11 -0.04 4.32 4.15 2cteA14 THR 20 HG23 0.01 0.04 -0.19 -0.04 1.22 1.03 2cteA14 VAL 21 H 0.00 0.57 0.14 -0.55 8.24 8.40 2cteA14 VAL 21 HA 0.01 0.16 0.94 -0.75 4.13 4.49 2cteA14 VAL 21 HB 0.00 0.01 -0.13 -0.04 2.12 1.96 2cteA14 VAL 21 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2cteA14 VAL 21 HG23 0.01 0.04 -0.24 -0.04 0.95 0.72 2cteA14 ALA 22 H 0.02 0.17 0.07 -0.55 8.40 8.11 2cteA14 ALA 22 HA 0.05 0.02 0.50 -0.75 4.34 4.16 2cteA14 ALA 22 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2cteA14 ILE 23 H 0.13 0.51 0.43 -0.55 8.25 8.77 2cteA14 ILE 23 HA 0.10 0.15 0.80 -0.75 4.18 4.47 2cteA14 ILE 23 HB 0.24 -0.03 0.01 -0.04 1.89 2.07 2cteA14 ILE 23 HG12 0.08 0.19 0.11 -0.04 1.49 1.82 2cteA14 ILE 23 HG13 0.31 0.07 0.02 -0.04 1.21 1.57 2cteA14 ILE 23 HG23 0.08 0.03 -0.14 -0.04 0.93 0.86 2cteA14 ILE 23 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.65 2cteA14 PRO 24 HA -0.08 0.13 0.52 -0.51 4.44 4.50 2cteA14 PRO 24 HB2 -0.25 -0.16 0.07 -0.04 2.28 1.90 2cteA14 PRO 24 HB3 -0.15 0.13 0.13 -0.04 2.02 2.09 2cteA14 PRO 24 HG2 -0.70 -0.10 0.11 -0.04 2.03 1.29 2cteA14 PRO 24 HG3 -0.47 0.16 0.08 -0.04 2.03 1.76 2cteA14 PRO 24 HD2 0.23 0.11 0.24 -0.04 3.68 4.22 2cteA14 PRO 24 HD3 0.04 0.21 0.18 -0.04 3.65 4.04 2cteA14 LYS 25 H -0.16 0.24 0.22 -0.55 8.42 8.16 2cteA14 LYS 25 HA -0.61 0.14 0.43 -0.75 4.32 3.52 2cteA14 LYS 25 HB2 -0.18 0.05 0.17 -0.04 1.87 1.87 2cteA14 LYS 25 HB3 -0.11 0.00 0.03 -0.04 1.79 1.67 2cteA14 LYS 25 HG2 -0.09 0.06 0.09 -0.04 1.46 1.47 2cteA14 LYS 25 HG3 -0.16 -0.09 0.17 -0.04 1.46 1.34 2cteA14 LYS 25 HD2 -0.19 -0.01 -0.01 -0.04 1.69 1.44 2cteA14 LYS 25 HD3 -0.10 0.09 0.04 -0.04 1.68 1.67 2cteA14 LYS 25 HE2 -1.18 -0.11 0.01 -0.04 2.99 1.67 2cteA14 LYS 25 HE3 -0.17 0.25 0.00 -0.04 2.99 3.03 2cteA14 GLU 26 H -0.12 -0.01 -0.72 -0.55 8.60 7.21 2cteA14 GLU 26 HA 0.05 0.18 0.66 -0.75 4.29 4.43 2cteA14 GLU 26 HB2 0.03 0.05 0.09 -0.04 2.09 2.21 2cteA14 GLU 26 HB3 -0.07 -0.02 0.02 -0.04 1.99 1.88 2cteA14 GLU 26 HG2 -0.45 -0.08 -0.08 -0.04 2.34 1.68 2cteA14 GLU 26 HG3 -0.16 0.04 -0.35 -0.04 2.34 1.83 2cteA14 HIS 27 H 0.08 0.53 -0.16 -0.55 8.41 8.31 2cteA14 HIS 27 HA 0.22 0.18 0.80 -0.75 4.63 5.08 2cteA14 HIS 27 HB2 0.10 0.12 0.10 -0.04 3.26 3.55 2cteA14 HIS 27 HB3 0.04 -0.01 0.03 -0.04 3.20 3.22 2cteA14 HIS 27 HD2 -0.21 0.09 -0.19 -0.04 6.97 6.61 2cteA14 HIS 27 HE1 -0.07 0.06 0.02 -0.04 7.75 7.71 2cteA14 HIS 28 H 0.31 0.23 -0.13 -0.55 8.41 8.28 2cteA14 HIS 28 HA 0.09 0.08 0.30 -0.75 4.63 4.35 2cteA14 HIS 28 HB2 0.06 0.10 0.07 -0.04 3.26 3.45 2cteA14 HIS 28 HB3 0.05 -0.00 -0.08 -0.04 3.20 3.12 2cteA14 HIS 28 HD2 0.07 -0.02 -0.20 -0.04 6.97 6.77 2cteA14 HIS 28 HE1 0.02 0.01 -0.18 -0.04 7.75 7.56 2cteA14 ARG 29 H 0.21 0.23 -0.34 -0.55 8.46 8.00 2cteA14 ARG 29 HA 0.05 0.05 0.36 -0.75 4.34 4.05 2cteA14 ARG 29 HB2 -0.07 0.04 -0.04 -0.04 1.90 1.79 2cteA14 ARG 29 HB3 0.03 0.06 0.05 -0.04 1.80 1.90 2cteA14 ARG 29 HG2 0.22 -0.06 -0.20 -0.04 1.67 1.58 2cteA14 ARG 29 HG3 -0.21 0.02 -0.12 -0.04 1.67 1.31 2cteA14 ARG 29 HD2 0.04 0.01 0.02 -0.04 3.22 3.26 2cteA14 ARG 29 HD3 0.11 0.11 0.04 -0.04 3.22 3.45 2cteA14 PHE 30 H 0.37 0.20 -0.44 -0.55 8.34 7.91 2cteA14 PHE 30 HA 0.02 -0.02 0.27 -0.75 4.62 4.14 2cteA14 PHE 30 HB2 0.04 0.24 0.08 -0.04 3.15 3.47 2cteA14 PHE 30 HB3 -0.01 -0.03 0.02 -0.04 3.06 3.00 2cteA14 PHE 30 HD2 0.06 0.01 0.08 -0.04 7.28 7.39 2cteA14 PHE 30 HE2 0.05 0.03 0.03 -0.04 7.38 7.45 2cteA14 PHE 30 HZ 0.04 -0.00 0.00 -0.04 7.32 7.32 2cteA14 VAL 31 H 0.13 0.31 -1.01 -0.55 8.24 7.13 2cteA14 VAL 31 HA 0.05 0.13 0.68 -0.75 4.13 4.24 2cteA14 VAL 31 HB 0.01 0.17 0.06 -0.04 2.12 2.32 2cteA14 VAL 31 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 2cteA14 VAL 31 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 2cteA14 ILE 32 H 0.04 0.34 0.07 -0.55 8.25 8.15 2cteA14 ILE 32 HA 0.01 -0.01 0.49 -0.75 4.18 3.91 2cteA14 ILE 32 HB 0.01 0.14 0.13 -0.04 1.89 2.13 2cteA14 ILE 32 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 2cteA14 ILE 32 HG13 0.03 0.15 -0.00 -0.04 1.21 1.34 2cteA14 ILE 32 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.78 2cteA14 ILE 32 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.76 2cteA14 GLY 33 H -0.01 0.72 -0.02 -0.55 8.43 8.58 2cteA14 GLY 33 HA2 -0.03 0.17 0.27 -0.51 4.01 3.91 2cteA14 GLY 33 HA3 -0.02 -0.35 1.00 -0.51 4.01 4.13 2cteA14 LYS 34 H -0.04 0.13 0.16 -0.55 8.42 8.11 2cteA14 LYS 34 HA -0.08 0.16 0.40 -0.75 4.32 4.04 2cteA14 LYS 34 HB2 -0.03 -0.10 0.16 -0.04 1.87 1.85 2cteA14 LYS 34 HB3 -0.04 0.09 0.03 -0.04 1.79 1.82 2cteA14 LYS 34 HG2 -0.06 -0.06 0.09 -0.04 1.46 1.39 2cteA14 LYS 34 HG3 -0.03 0.04 0.05 -0.04 1.46 1.48 2cteA14 LYS 34 HD2 -0.10 0.02 0.02 -0.04 1.69 1.59 2cteA14 LYS 34 HD3 -0.08 0.04 0.00 -0.04 1.68 1.60 2cteA14 LYS 34 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.92 2cteA14 LYS 34 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 2cteA14 ASN 35 H -0.02 -0.13 -0.02 -0.55 8.53 7.81 2cteA14 ASN 35 HA -0.02 0.30 0.86 -0.75 4.76 5.14 2cteA14 ASN 35 HB2 -0.01 -0.04 -0.06 -0.04 2.88 2.73 2cteA14 ASN 35 HB3 -0.01 0.07 0.05 -0.04 2.79 2.86 2cteA14 ASN 35 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.90 2cteA14 ASN 35 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.70 2cteA14 GLY 36 H -0.02 -0.33 -0.10 -0.55 8.43 7.44 2cteA14 GLY 36 HA2 -0.01 0.16 0.15 -0.51 4.01 3.80 2cteA14 GLY 36 HA3 -0.01 0.29 0.93 -0.51 4.01 4.71 2cteA14 GLU 37 H -0.01 -0.16 0.34 -0.55 8.60 8.22 2cteA14 GLU 37 HA -0.00 0.25 1.00 -0.75 4.29 4.79 2cteA14 GLU 37 HB2 -0.00 0.02 0.03 -0.04 2.09 2.09 2cteA14 GLU 37 HB3 -0.00 0.08 0.10 -0.04 1.99 2.12 2cteA14 GLU 37 HG2 -0.01 0.11 -0.45 -0.04 2.34 1.96 2cteA14 GLU 37 HG3 -0.01 -0.17 -0.02 -0.04 2.34 2.10 2cteA14 LYS 38 H -0.00 -0.04 0.31 -0.55 8.42 8.14 2cteA14 LYS 38 HA 0.01 0.06 0.42 -0.75 4.32 4.05 2cteA14 LYS 38 HB2 0.00 -0.22 -0.05 -0.04 1.87 1.56 2cteA14 LYS 38 HB3 0.01 0.10 -0.95 -0.04 1.79 0.91 2cteA14 LYS 38 HG2 0.03 0.21 -0.08 -0.04 1.46 1.58 2cteA14 LYS 38 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 2cteA14 LYS 38 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 2cteA14 LYS 38 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 2cteA14 LYS 38 HE2 0.03 0.07 0.03 -0.04 2.99 3.08 2cteA14 LYS 38 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 2cteA14 LEU 39 H 0.00 0.28 -0.16 -0.55 8.37 7.94 2cteA14 LEU 39 HA 0.00 0.18 0.62 -0.75 4.35 4.39 2cteA14 LEU 39 HB2 0.00 0.06 0.01 -0.04 1.64 1.67 2cteA14 LEU 39 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 2cteA14 LEU 39 HG -0.00 0.00 -0.42 -0.04 1.64 1.18 2cteA14 LEU 39 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2cteA14 LEU 39 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2cteA14 GLN 40 H 0.00 0.10 -0.19 -0.55 8.47 7.83 2cteA14 GLN 40 HA 0.00 0.09 0.42 -0.75 4.36 4.11 2cteA14 GLN 40 HB2 0.00 0.02 0.11 -0.04 2.15 2.23 2cteA14 GLN 40 HB3 -0.00 0.09 0.16 -0.04 2.02 2.23 2cteA14 GLN 40 HG2 0.00 0.06 0.20 -0.04 2.40 2.62 2cteA14 GLN 40 HG3 0.00 0.01 -0.33 -0.04 2.39 2.03 2cteA14 GLN 40 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 2cteA14 GLN 40 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 2cteA14 ASP 41 H 0.00 0.50 -0.26 -0.55 8.40 8.09 2cteA14 ASP 41 HA 0.00 0.06 0.51 -0.75 4.63 4.45 2cteA14 ASP 41 HB2 0.00 0.14 0.14 -0.04 2.71 2.95 2cteA14 ASP 41 HB3 0.01 0.06 0.03 -0.04 2.70 2.75 2cteA14 LEU 42 H 0.00 0.28 -0.35 -0.55 8.37 7.75 2cteA14 LEU 42 HA 0.01 0.05 0.45 -0.75 4.35 4.10 2cteA14 LEU 42 HB2 0.00 0.14 0.30 -0.04 1.64 2.05 2cteA14 LEU 42 HB3 0.00 -0.08 -0.02 -0.04 1.64 1.51 2cteA14 LEU 42 HG 0.01 0.04 0.10 -0.04 1.64 1.75 2cteA14 LEU 42 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2cteA14 LEU 42 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 2cteA14 GLU 43 H 0.00 0.69 0.00 -0.55 8.60 8.75 2cteA14 GLU 43 HA 0.00 -0.06 0.35 -0.75 4.29 3.82 2cteA14 GLU 43 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 2cteA14 GLU 43 HB3 0.00 0.06 0.06 -0.04 1.99 2.07 2cteA14 GLU 43 HG2 -0.00 -0.12 0.09 -0.04 2.34 2.26 2cteA14 GLU 43 HG3 -0.00 0.05 0.10 -0.04 2.34 2.45 2cteA14 LEU 44 H 0.00 0.22 -0.72 -0.55 8.37 7.32 2cteA14 LEU 44 HA 0.00 0.10 0.62 -0.75 4.35 4.31 2cteA14 LEU 44 HB2 0.00 0.10 0.22 -0.04 1.64 1.92 2cteA14 LEU 44 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 2cteA14 LEU 44 HG 0.00 0.13 0.07 -0.04 1.64 1.80 2cteA14 LEU 44 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 2cteA14 LEU 44 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 2cteA14 LYS 45 H 0.00 0.63 0.15 -0.55 8.42 8.65 2cteA14 LYS 45 HA 0.00 -0.01 0.36 -0.75 4.32 3.92 2cteA14 LYS 45 HB2 0.01 0.04 0.19 -0.04 1.87 2.07 2cteA14 LYS 45 HB3 0.01 0.01 0.11 -0.04 1.79 1.87 2cteA14 LYS 45 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 2cteA14 LYS 45 HG3 0.00 -0.03 0.09 -0.04 1.46 1.49 2cteA14 LYS 45 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2cteA14 LYS 45 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2cteA14 LYS 45 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 2cteA14 LYS 45 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 2cteA14 THR 46 H 0.00 0.44 -0.58 -0.55 8.28 7.60 2cteA14 THR 46 HA 0.00 0.12 0.80 -0.75 4.39 4.56 2cteA14 THR 46 HB 0.01 0.05 0.05 -0.04 4.32 4.38 2cteA14 THR 46 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.02 2cteA14 ALA 47 H 0.00 0.08 -0.36 -0.55 8.40 7.58 2cteA14 ALA 47 HA 0.00 0.10 0.54 -0.75 4.34 4.23 2cteA14 ALA 47 HB3 0.00 -0.06 0.04 -0.04 1.41 1.35 2cteA14 THR 48 H 0.00 0.17 -0.01 -0.55 8.28 7.90 2cteA14 THR 48 HA 0.00 0.22 1.00 -0.75 4.39 4.86 2cteA14 THR 48 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 2cteA14 THR 48 HG23 0.00 0.01 -0.49 -0.04 1.22 0.70 2cteA14 LYS 49 H 0.00 0.51 0.25 -0.55 8.42 8.62 2cteA14 LYS 49 HA -0.00 0.20 0.95 -0.75 4.32 4.72 2cteA14 LYS 49 HB2 0.00 0.03 0.00 -0.04 1.87 1.86 2cteA14 LYS 49 HB3 0.00 -0.08 0.21 -0.04 1.79 1.88 2cteA14 LYS 49 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 2cteA14 LYS 49 HG3 -0.00 0.06 -0.19 -0.04 1.46 1.29 2cteA14 LYS 49 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2cteA14 LYS 49 HD3 0.00 0.06 0.04 -0.04 1.68 1.74 2cteA14 LYS 49 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2cteA14 LYS 49 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2cteA14 ILE 50 H -0.00 0.19 0.01 -0.55 8.25 7.91 2cteA14 ILE 50 HA -0.01 0.36 0.71 -0.75 4.18 4.49 2cteA14 ILE 50 HB -0.01 -0.02 0.07 -0.04 1.89 1.90 2cteA14 ILE 50 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 2cteA14 ILE 50 HG13 -0.00 -0.06 -0.12 -0.04 1.21 0.98 2cteA14 ILE 50 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2cteA14 ILE 50 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.76 2cteA14 GLN 51 H -0.02 0.43 0.32 -0.55 8.47 8.66 2cteA14 GLN 51 HA -0.00 0.15 0.92 -0.75 4.36 4.67 2cteA14 GLN 51 HB2 -0.00 0.07 -0.11 -0.04 2.15 2.07 2cteA14 GLN 51 HB3 -0.00 -0.06 0.15 -0.04 2.02 2.07 2cteA14 GLN 51 HG2 0.01 -0.03 -0.07 -0.04 2.40 2.27 2cteA14 GLN 51 HG3 0.01 0.03 -0.18 -0.04 2.39 2.21 2cteA14 GLN 51 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 2cteA14 GLN 51 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2cteA14 ILE 52 H -0.00 0.19 0.06 -0.55 8.25 7.95 2cteA14 ILE 52 HA -0.03 0.20 0.86 -0.75 4.18 4.46 2cteA14 ILE 52 HB 0.02 -0.04 0.05 -0.04 1.89 1.88 2cteA14 ILE 52 HG12 -0.15 0.04 -0.12 -0.04 1.49 1.22 2cteA14 ILE 52 HG13 -0.04 -0.11 -0.28 -0.04 1.21 0.74 2cteA14 ILE 52 HG23 0.11 0.02 -0.18 -0.04 0.93 0.84 2cteA14 ILE 52 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.71 2cteA14 PRO 53 HA 0.04 -0.05 0.44 -0.51 4.44 4.36 2cteA14 PRO 53 HB2 0.06 0.17 0.06 -0.04 2.28 2.53 2cteA14 PRO 53 HB3 0.05 -0.10 0.07 -0.04 2.02 2.01 2cteA14 PRO 53 HG2 0.25 0.10 0.09 -0.04 2.03 2.44 2cteA14 PRO 53 HG3 0.14 -0.14 -0.24 -0.04 2.03 1.75 2cteA14 PRO 53 HD2 0.10 0.01 0.09 -0.04 3.68 3.84 2cteA14 PRO 53 HD3 0.05 0.25 0.08 -0.04 3.65 3.98 2cteA14 ARG 54 H 0.03 0.03 0.20 -0.55 8.46 8.16 2cteA14 ARG 54 HA 0.03 0.12 0.37 -0.75 4.34 4.12 2cteA14 ARG 54 HB2 0.02 -0.05 0.18 -0.04 1.90 2.01 2cteA14 ARG 54 HB3 0.01 -0.12 0.13 -0.04 1.80 1.78 2cteA14 ARG 54 HG2 0.02 0.06 0.11 -0.04 1.67 1.81 2cteA14 ARG 54 HG3 0.02 0.02 0.13 -0.04 1.67 1.80 2cteA14 ARG 54 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 2cteA14 ARG 54 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 2cteA14 PRO 55 HA -0.02 0.17 0.45 -0.51 4.44 4.52 2cteA14 PRO 55 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2cteA14 PRO 55 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 2cteA14 PRO 55 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2cteA14 PRO 55 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2cteA14 PRO 55 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 2cteA14 PRO 55 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 2cteA14 ASP 56 H 0.00 -0.04 -0.35 -0.55 8.40 7.47 2cteA14 ASP 56 HA -0.01 0.19 0.69 -0.75 4.63 4.74 2cteA14 ASP 56 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.60 2cteA14 ASP 56 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 2cteA14 ASP 57 H 0.00 -0.03 -0.28 -0.55 8.40 7.55 2cteA14 ASP 57 HA 0.00 0.09 0.47 -0.75 4.63 4.44 2cteA14 ASP 57 HB2 0.01 -0.12 0.12 -0.04 2.71 2.68 2cteA14 ASP 57 HB3 0.02 0.14 0.04 -0.04 2.70 2.85 2cteA14 PRO 58 HA -0.01 0.13 0.33 -0.51 4.44 4.38 2cteA14 PRO 58 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.31 2cteA14 PRO 58 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2cteA14 PRO 58 HG2 0.00 0.00 -0.01 -0.04 2.03 1.99 2cteA14 PRO 58 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2cteA14 PRO 58 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 2cteA14 PRO 58 HD3 0.00 0.21 0.22 -0.04 3.65 4.03 2cteA14 SER 59 H 0.01 0.00 -0.88 -0.55 8.46 7.05 2cteA14 SER 59 HA 0.02 0.08 0.75 -0.75 4.49 4.58 2cteA14 SER 59 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 2cteA14 SER 59 HB3 0.04 0.04 0.00 -0.04 3.93 3.97 2cteA14 ASN 60 H 0.04 0.17 0.13 -0.55 8.53 8.32 2cteA14 ASN 60 HA 0.06 0.26 0.83 -0.75 4.76 5.15 2cteA14 ASN 60 HB2 -0.08 0.18 0.28 -0.04 2.88 3.22 2cteA14 ASN 60 HB3 -0.08 0.01 -0.03 -0.04 2.79 2.65 2cteA14 ASN 60 HD21 0.02 0.28 -0.19 -0.04 7.03 7.10 2cteA14 ASN 60 HD22 0.01 -0.06 -0.13 -0.04 7.74 7.52 2cteA14 GLN 61 H 0.10 0.07 -0.18 -0.55 8.47 7.91 2cteA14 GLN 61 HA 0.09 0.22 1.00 -0.75 4.36 4.92 2cteA14 GLN 61 HB2 0.03 0.01 -0.20 -0.04 2.15 1.95 2cteA14 GLN 61 HB3 0.04 -0.04 -0.07 -0.04 2.02 1.92 2cteA14 GLN 61 HG2 0.04 -0.10 0.08 -0.04 2.40 2.38 2cteA14 GLN 61 HG3 0.03 0.06 -0.05 -0.04 2.39 2.39 2cteA14 GLN 61 HE21 0.02 -0.00 -0.12 -0.04 6.97 6.82 2cteA14 GLN 61 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2cteA14 ILE 62 H -0.02 0.42 0.22 -0.55 8.25 8.32 2cteA14 ILE 62 HA -0.06 0.27 0.61 -0.75 4.18 4.25 2cteA14 ILE 62 HB -0.08 -0.01 0.10 -0.04 1.89 1.86 2cteA14 ILE 62 HG12 -0.24 0.02 -0.05 -0.04 1.49 1.17 2cteA14 ILE 62 HG13 -0.49 0.03 -0.04 -0.04 1.21 0.66 2cteA14 ILE 62 HG23 -0.05 -0.04 -0.20 -0.04 0.93 0.60 2cteA14 ILE 62 HD13 -0.22 -0.01 -0.07 -0.04 0.88 0.54 2cteA14 LYS 63 H -0.02 0.41 0.33 -0.55 8.42 8.59 2cteA14 LYS 63 HA -0.00 0.26 1.09 -0.75 4.32 4.91 2cteA14 LYS 63 HB2 0.00 0.03 -0.01 -0.04 1.87 1.86 2cteA14 LYS 63 HB3 -0.00 -0.05 0.18 -0.04 1.79 1.88 2cteA14 LYS 63 HG2 0.00 -0.00 -0.25 -0.04 1.46 1.16 2cteA14 LYS 63 HG3 0.00 0.03 -0.07 -0.04 1.46 1.37 2cteA14 LYS 63 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2cteA14 LYS 63 HD3 0.00 0.00 -0.09 -0.04 1.68 1.55 2cteA14 LYS 63 HE2 0.00 -0.01 -0.11 -0.04 2.99 2.83 2cteA14 LYS 63 HE3 0.00 0.00 -0.08 -0.04 2.99 2.87 2cteA14 ILE 64 H -0.00 0.87 0.27 -0.55 8.25 8.83 2cteA14 ILE 64 HA -0.00 0.18 0.84 -0.75 4.18 4.45 2cteA14 ILE 64 HB 0.00 -0.06 -0.14 -0.04 1.89 1.66 2cteA14 ILE 64 HG12 -0.00 0.00 -0.31 -0.04 1.49 1.13 2cteA14 ILE 64 HG13 0.00 -0.06 -0.06 -0.04 1.21 1.05 2cteA14 ILE 64 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.64 2cteA14 ILE 64 HD13 0.00 0.01 -0.22 -0.04 0.88 0.63 2cteA14 THR 65 H -0.00 0.27 0.12 -0.55 8.28 8.12 2cteA14 THR 65 HA 0.00 0.28 1.15 -0.75 4.39 5.07 2cteA14 THR 65 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 2cteA14 THR 65 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 2cteA14 GLY 66 H 0.00 0.63 0.28 -0.55 8.43 8.80 2cteA14 GLY 66 HA2 0.00 0.08 0.35 -0.51 4.01 3.93 2cteA14 GLY 66 HA3 0.00 0.13 0.75 -0.51 4.01 4.38 2cteA14 THR 67 H 0.00 0.25 0.22 -0.55 8.28 8.19 2cteA14 THR 67 HA -0.00 0.22 0.74 -0.75 4.39 4.60 2cteA14 THR 67 HB -0.00 -0.01 0.20 -0.04 4.32 4.47 2cteA14 THR 67 HG23 -0.00 0.05 0.11 -0.04 1.22 1.34 2cteA14 LYS 68 H -0.00 0.26 0.23 -0.55 8.42 8.36 2cteA14 LYS 68 HA 0.00 0.08 0.32 -0.75 4.32 3.97 2cteA14 LYS 68 HB2 -0.00 0.04 0.20 -0.04 1.87 2.07 2cteA14 LYS 68 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 2cteA14 LYS 68 HG2 -0.00 0.03 0.03 -0.04 1.46 1.47 2cteA14 LYS 68 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 2cteA14 LYS 68 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 2cteA14 LYS 68 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 2cteA14 LYS 68 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 2cteA14 LYS 68 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2cteA14 GLU 69 H -0.00 -0.02 -0.47 -0.55 8.60 7.57 2cteA14 GLU 69 HA -0.01 0.16 0.60 -0.75 4.29 4.28 2cteA14 GLU 69 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2cteA14 GLU 69 HB3 -0.01 0.08 -0.00 -0.04 1.99 2.02 2cteA14 GLU 69 HG2 -0.01 -0.11 -0.03 -0.04 2.34 2.15 2cteA14 GLU 69 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 2cteA14 GLY 70 H -0.00 -0.06 -0.06 -0.55 8.43 7.76 2cteA14 GLY 70 HA2 0.00 0.15 0.44 -0.51 4.01 4.09 2cteA14 GLY 70 HA3 0.00 0.10 0.35 -0.51 4.01 3.95 2cteA14 ILE 71 H 0.00 0.50 -0.19 -0.55 8.25 8.00 2cteA14 ILE 71 HA 0.01 0.00 0.14 -0.75 4.18 3.58 2cteA14 ILE 71 HB 0.00 0.05 -0.17 -0.04 1.89 1.73 2cteA14 ILE 71 HG12 0.00 -0.05 -0.61 -0.04 1.49 0.79 2cteA14 ILE 71 HG13 0.00 -0.03 -0.39 -0.04 1.21 0.75 2cteA14 ILE 71 HG23 0.01 0.00 -0.19 -0.04 0.93 0.71 2cteA14 ILE 71 HD13 0.00 0.01 -0.25 -0.04 0.88 0.60 2cteA14 GLU 72 H 0.01 0.25 -0.54 -0.55 8.60 7.77 2cteA14 GLU 72 HA 0.02 -0.01 0.31 -0.75 4.29 3.86 2cteA14 GLU 72 HB2 -0.00 0.16 0.19 -0.04 2.09 2.40 2cteA14 GLU 72 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 2cteA14 GLU 72 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 2cteA14 GLU 72 HG3 -0.00 -0.00 0.09 -0.04 2.34 2.39 2cteA14 LYS 73 H 0.01 0.59 -0.18 -0.55 8.42 8.28 2cteA14 LYS 73 HA 0.03 0.01 0.38 -0.75 4.32 3.99 2cteA14 LYS 73 HB2 0.01 0.22 0.23 -0.04 1.87 2.28 2cteA14 LYS 73 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 2cteA14 LYS 73 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.39 2cteA14 LYS 73 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 2cteA14 LYS 73 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.56 2cteA14 LYS 73 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2cteA14 LYS 73 HE2 0.00 0.23 0.05 -0.04 2.99 3.23 2cteA14 LYS 73 HE3 0.01 -0.06 -0.11 -0.04 2.99 2.79 2cteA14 ALA 74 H 0.02 0.55 -0.14 -0.55 8.40 8.28 2cteA14 ALA 74 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2cteA14 ALA 74 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2cteA14 ARG 75 H 0.03 0.70 -0.24 -0.55 8.46 8.39 2cteA14 ARG 75 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 2cteA14 ARG 75 HB2 0.02 0.13 -0.01 -0.04 1.90 2.00 2cteA14 ARG 75 HB3 0.04 0.08 0.01 -0.04 1.80 1.89 2cteA14 ARG 75 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.57 2cteA14 ARG 75 HG3 0.01 -0.03 -0.12 -0.04 1.67 1.48 2cteA14 ARG 75 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.08 2cteA14 ARG 75 HD3 0.03 0.02 -0.09 -0.04 3.22 3.14 2cteA14 HIS 76 H 0.12 0.72 -0.10 -0.55 8.41 8.60 2cteA14 HIS 76 HA -0.01 0.01 0.43 -0.75 4.63 4.31 2cteA14 HIS 76 HB2 -0.00 0.07 0.11 -0.04 3.26 3.39 2cteA14 HIS 76 HB3 -0.00 0.10 0.08 -0.04 3.20 3.33 2cteA14 HIS 76 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.92 2cteA14 HIS 76 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.70 2cteA14 GLU 77 H 0.06 0.33 -0.45 -0.55 8.60 7.99 2cteA14 GLU 77 HA -0.02 0.09 0.61 -0.75 4.29 4.22 2cteA14 GLU 77 HB2 0.02 0.08 0.16 -0.04 2.09 2.31 2cteA14 GLU 77 HB3 0.01 -0.04 0.00 -0.04 1.99 1.93 2cteA14 GLU 77 HG2 0.07 0.23 0.03 -0.04 2.34 2.63 2cteA14 GLU 77 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.26 2cteA14 VAL 78 H -0.01 0.60 0.01 -0.55 8.24 8.30 2cteA14 VAL 78 HA -0.02 0.04 0.41 -0.75 4.13 3.81 2cteA14 VAL 78 HB -0.01 0.14 0.12 -0.04 2.12 2.32 2cteA14 VAL 78 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 2cteA14 VAL 78 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.83 2cteA14 LEU 79 H -0.04 0.56 -0.21 -0.55 8.37 8.14 2cteA14 LEU 79 HA -0.04 0.03 0.41 -0.75 4.35 3.99 2cteA14 LEU 79 HB2 -0.07 0.22 0.14 -0.04 1.64 1.88 2cteA14 LEU 79 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.45 2cteA14 LEU 79 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 2cteA14 LEU 79 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 2cteA14 LEU 79 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 2cteA14 LEU 80 H -0.13 0.25 -0.49 -0.55 8.37 7.45 2cteA14 LEU 80 HA -0.14 0.03 0.42 -0.75 4.35 3.91 2cteA14 LEU 80 HB2 -0.14 0.14 0.27 -0.04 1.64 1.87 2cteA14 LEU 80 HB3 -0.10 -0.06 0.00 -0.04 1.64 1.44 2cteA14 LEU 80 HG -0.50 0.05 0.13 -0.04 1.64 1.28 2cteA14 LEU 80 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 2cteA14 LEU 80 HD23 -0.14 -0.03 0.04 -0.04 0.89 0.72 2cteA14 ILE 81 H -0.08 0.55 -0.12 -0.55 8.25 8.05 2cteA14 ILE 81 HA -0.10 0.02 0.40 -0.75 4.18 3.75 2cteA14 ILE 81 HB -0.06 0.03 0.12 -0.04 1.89 1.94 2cteA14 ILE 81 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.42 2cteA14 ILE 81 HG13 -0.04 0.11 0.14 -0.04 1.21 1.38 2cteA14 ILE 81 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 2cteA14 ILE 81 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.76 2cteA14 SER 82 H -0.13 0.52 -0.09 -0.55 8.46 8.23 2cteA14 SER 82 HA -0.64 -0.03 0.35 -0.75 4.49 3.41 2cteA14 SER 82 HB2 0.02 -0.06 0.04 -0.04 3.95 3.91 2cteA14 SER 82 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 2cteA14 ALA 83 H -0.12 0.48 -0.37 -0.55 8.40 7.85 2cteA14 ALA 83 HA -0.06 -0.03 0.41 -0.75 4.34 3.91 2cteA14 ALA 83 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 2cteA14 GLU 84 H -0.13 0.61 -0.07 -0.55 8.60 8.47 2cteA14 GLU 84 HA -0.07 -0.02 0.37 -0.75 4.29 3.81 2cteA14 GLU 84 HB2 -0.13 0.20 0.25 -0.04 2.09 2.37 2cteA14 GLU 84 HB3 -0.09 -0.07 -0.01 -0.04 1.99 1.78 2cteA14 GLU 84 HG2 -0.07 0.07 0.10 -0.04 2.34 2.40 2cteA14 GLU 84 HG3 -0.06 -0.06 0.02 -0.04 2.34 2.20 2cteA14 GLN 85 H -0.28 0.48 -0.29 -0.55 8.47 7.83 2cteA14 GLN 85 HA -0.17 -0.02 0.40 -0.75 4.36 3.82 2cteA14 GLN 85 HB2 -0.66 0.18 0.15 -0.04 2.15 1.78 2cteA14 GLN 85 HB3 -0.13 -0.08 0.03 -0.04 2.02 1.79 2cteA14 GLN 85 HG2 -0.61 0.30 0.04 -0.04 2.40 2.08 2cteA14 GLN 85 HG3 -1.14 -0.09 -0.00 -0.04 2.39 1.12 2cteA14 GLN 85 HE21 -0.49 0.03 -0.03 -0.04 6.97 6.43 2cteA14 GLN 85 HE22 -0.24 -0.04 -0.02 -0.04 7.69 7.35 2cteA14 ASP 86 H -0.09 0.46 -0.08 -0.55 8.40 8.14 2cteA14 ASP 86 HA 0.04 -0.07 0.40 -0.75 4.63 4.25 2cteA14 ASP 86 HB2 0.02 -0.01 0.19 -0.04 2.71 2.88 2cteA14 ASP 86 HB3 -0.01 0.08 0.15 -0.04 2.70 2.87 2cteA14 LYS 87 H -0.04 0.39 -0.21 -0.55 8.42 8.00 2cteA14 LYS 87 HA -0.01 0.01 0.33 -0.75 4.32 3.89 2cteA14 LYS 87 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.81 2cteA14 LYS 87 HB3 -0.03 0.17 0.13 -0.04 1.79 2.01 2cteA14 LYS 87 HG2 -0.02 -0.01 -0.19 -0.04 1.46 1.21 2cteA14 LYS 87 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 2cteA14 LYS 87 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.59 2cteA14 LYS 87 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 2cteA14 LYS 87 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2cteA14 LYS 87 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 2cteA14 ARG 88 H -0.03 0.30 -0.27 -0.55 8.46 7.91 2cteA14 ARG 88 HA -0.01 -0.06 0.34 -0.75 4.34 3.86 2cteA14 ARG 88 HB2 -0.02 0.16 0.16 -0.04 1.90 2.16 2cteA14 ARG 88 HB3 -0.00 -0.13 0.05 -0.04 1.80 1.68 2cteA14 ARG 88 HG2 -0.04 0.22 0.14 -0.04 1.67 1.95 2cteA14 ARG 88 HG3 -0.05 -0.12 0.06 -0.04 1.67 1.52 2cteA14 ARG 88 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 2cteA14 ARG 88 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2cteA14 SER 89 H -0.00 0.34 -0.23 -0.55 8.46 8.02 2cteA14 SER 89 HA 0.00 -0.07 0.62 -0.75 4.49 4.29 2cteA14 SER 89 HB2 0.00 -0.11 0.04 -0.04 3.95 3.84 2cteA14 SER 89 HB3 0.01 -0.08 0.09 -0.04 3.93 3.90 2cteA14 GLY 90 H 0.00 0.04 0.22 -0.55 8.43 8.15 2cteA14 GLY 90 HA2 -0.00 -0.12 0.33 -0.51 4.01 3.71 2cteA14 GLY 90 HA3 -0.00 0.27 0.89 -0.51 4.01 4.66 2cteA14 PRO 91 HA -0.00 -0.01 0.47 -0.51 4.44 4.39 2cteA14 PRO 91 HB2 -0.00 0.04 0.02 -0.04 2.28 2.30 2cteA14 PRO 91 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 2cteA14 PRO 91 HG2 -0.00 0.15 0.01 -0.04 2.03 2.15 2cteA14 PRO 91 HG3 -0.00 -0.03 0.08 -0.04 2.03 2.04 2cteA14 PRO 91 HD2 -0.00 0.17 0.22 -0.04 3.68 4.02 2cteA14 PRO 91 HD3 -0.00 0.04 0.18 -0.04 3.65 3.83 2cteA14 SER 92 H -0.00 0.01 0.17 -0.55 8.46 8.10 2cteA14 SER 92 HA -0.00 0.20 0.47 -0.75 4.49 4.40 2cteA14 SER 92 HB2 -0.00 0.04 0.12 -0.04 3.95 4.07 2cteA14 SER 92 HB3 -0.00 -0.11 0.19 -0.04 3.93 3.96 2cteA14 SER 93 H -0.00 -0.03 0.03 -0.55 8.46 7.92 2cteA14 SER 93 HA -0.00 0.10 0.54 -0.75 4.49 4.38 2cteA14 SER 93 HB2 -0.00 0.02 0.01 -0.04 3.95 3.93 2cteA14 SER 93 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2cteA14 GLY 94 H -0.00 0.22 0.07 -0.55 8.43 8.18 2cteA14 GLY 94 HA2 -0.00 -0.00 0.12 -0.51 4.01 3.62 2cteA14 GLY 94 HA3 -0.00 0.26 0.47 -0.51 4.01 4.22