============================================================================= 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. PHE 14 1.000 73.166 8.637 -2.902 -99.200 -91.000 PHE 17 1.000 81.073 15.634 -13.876 -99.200 -91.000 HIS 41 0.900 72.612 -13.187 -0.695 -99.200 -91.000 HIS 45 0.900 70.790 -18.357 -3.452 -99.200 -91.000 HIS 49 0.900 78.542 -22.854 -3.524 -99.200 -91.000 HIS 50 0.900 71.981 -22.692 3.076 -99.200 -91.000 HIS 52 0.900 74.242 -15.447 5.075 -99.200 -91.000 TYR 68 0.840 85.941 4.027 5.117 -99.200 -91.000 TYR 77 0.840 77.422 11.604 9.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab3A12 PRO 1 HA 0.01 -0.09 0.18 -0.51 4.44 4.03 1ab3A12 PRO 1 HB2 0.00 0.02 -0.17 -0.04 2.28 2.09 1ab3A12 PRO 1 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 1ab3A12 PRO 1 HG2 0.00 -0.02 -0.01 -0.04 2.03 1.96 1ab3A12 PRO 1 HG3 0.01 -0.00 0.00 -0.04 2.03 1.99 1ab3A12 PRO 1 HD2 0.01 -0.01 0.02 -0.04 3.68 3.65 1ab3A12 PRO 1 HD3 0.01 0.01 0.01 -0.04 3.65 3.64 1ab3A12 ILE 2 H 0.00 0.08 0.04 -0.55 8.25 7.82 1ab3A12 ILE 2 HA -0.00 -0.01 0.40 -0.75 4.18 3.82 1ab3A12 ILE 2 HB -0.01 0.02 -0.15 -0.04 1.89 1.71 1ab3A12 ILE 2 HG12 -0.01 -0.01 0.09 -0.04 1.49 1.52 1ab3A12 ILE 2 HG13 -0.00 -0.02 0.11 -0.04 1.21 1.25 1ab3A12 ILE 2 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 1ab3A12 ILE 2 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 1ab3A12 THR 3 H -0.00 0.08 0.20 -0.55 8.28 8.01 1ab3A12 THR 3 HA 0.00 0.16 0.34 -0.75 4.39 4.14 1ab3A12 THR 3 HB 0.00 0.12 0.17 -0.04 4.32 4.57 1ab3A12 THR 3 HG23 0.00 -0.09 -0.14 -0.04 1.22 0.94 1ab3A12 LYS 4 H 0.00 0.17 0.15 -0.55 8.42 8.19 1ab3A12 LYS 4 HA 0.00 0.17 0.45 -0.75 4.32 4.18 1ab3A12 LYS 4 HB2 0.00 -0.02 0.21 -0.04 1.87 2.02 1ab3A12 LYS 4 HB3 0.01 0.04 0.02 -0.04 1.79 1.81 1ab3A12 LYS 4 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 1ab3A12 LYS 4 HG3 0.00 0.04 0.06 -0.04 1.46 1.53 1ab3A12 LYS 4 HD2 0.00 0.04 0.03 -0.04 1.69 1.73 1ab3A12 LYS 4 HD3 0.00 -0.03 0.08 -0.04 1.68 1.69 1ab3A12 LYS 4 HE2 0.00 -0.03 0.03 -0.04 2.99 2.96 1ab3A12 LYS 4 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1ab3A12 GLU 5 H 0.00 0.17 -0.02 -0.55 8.60 8.20 1ab3A12 GLU 5 HA 0.01 0.08 0.66 -0.75 4.29 4.29 1ab3A12 GLU 5 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 1ab3A12 GLU 5 HB3 0.01 0.06 0.12 -0.04 1.99 2.14 1ab3A12 GLU 5 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1ab3A12 GLU 5 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1ab3A12 GLU 6 H 0.00 0.31 -1.25 -0.55 8.60 7.12 1ab3A12 GLU 6 HA 0.00 0.19 0.57 -0.75 4.29 4.29 1ab3A12 GLU 6 HB2 -0.00 0.23 -0.12 -0.04 2.09 2.15 1ab3A12 GLU 6 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 1ab3A12 GLU 6 HG2 0.00 0.02 -0.12 -0.04 2.34 2.20 1ab3A12 GLU 6 HG3 -0.00 -0.08 0.10 -0.04 2.34 2.32 1ab3A12 LYS 7 H 0.00 -0.03 -0.44 -0.55 8.42 7.39 1ab3A12 LYS 7 HA -0.01 0.20 0.79 -0.75 4.32 4.54 1ab3A12 LYS 7 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 1ab3A12 LYS 7 HB3 -0.01 0.09 -0.15 -0.04 1.79 1.67 1ab3A12 LYS 7 HG2 -0.00 0.09 -0.01 -0.04 1.46 1.50 1ab3A12 LYS 7 HG3 0.00 0.01 0.16 -0.04 1.46 1.59 1ab3A12 LYS 7 HD2 0.01 -0.10 -0.52 -0.04 1.69 1.03 1ab3A12 LYS 7 HD3 0.00 0.01 -0.07 -0.04 1.68 1.58 1ab3A12 LYS 7 HE2 0.01 0.07 0.07 -0.04 2.99 3.09 1ab3A12 LYS 7 HE3 0.01 -0.14 0.15 -0.04 2.99 2.97 1ab3A12 GLN 8 H 0.01 0.15 0.12 -0.55 8.47 8.20 1ab3A12 GLN 8 HA 0.02 0.07 0.41 -0.75 4.36 4.10 1ab3A12 GLN 8 HB2 0.01 0.01 0.22 -0.04 2.15 2.35 1ab3A12 GLN 8 HB3 0.02 0.06 -0.04 -0.04 2.02 2.02 1ab3A12 GLN 8 HG2 0.02 -0.02 0.11 -0.04 2.40 2.47 1ab3A12 GLN 8 HG3 0.02 0.05 0.07 -0.04 2.39 2.49 1ab3A12 GLN 8 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 1ab3A12 GLN 8 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1ab3A12 LYS 9 H 0.01 0.11 -0.48 -0.55 8.42 7.50 1ab3A12 LYS 9 HA 0.03 0.12 0.49 -0.75 4.32 4.21 1ab3A12 LYS 9 HB2 0.02 0.02 0.02 -0.04 1.87 1.89 1ab3A12 LYS 9 HB3 0.02 0.02 -0.07 -0.04 1.79 1.73 1ab3A12 LYS 9 HG2 0.04 -0.00 -0.01 -0.04 1.46 1.45 1ab3A12 LYS 9 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1ab3A12 LYS 9 HD2 0.03 0.02 -0.08 -0.04 1.69 1.61 1ab3A12 LYS 9 HD3 0.02 0.00 -0.08 -0.04 1.68 1.58 1ab3A12 LYS 9 HE2 0.01 -0.02 -0.23 -0.04 2.99 2.72 1ab3A12 LYS 9 HE3 0.05 0.00 -0.77 -0.04 2.99 2.23 1ab3A12 VAL 10 H 0.01 0.12 -0.36 -0.55 8.24 7.47 1ab3A12 VAL 10 HA 0.04 0.11 0.43 -0.75 4.13 3.96 1ab3A12 VAL 10 HB -0.04 0.09 0.17 -0.04 2.12 2.30 1ab3A12 VAL 10 HG13 -0.23 0.00 0.00 -0.04 0.97 0.70 1ab3A12 VAL 10 HG23 -0.04 0.02 0.02 -0.04 0.95 0.91 1ab3A12 ILE 11 H 0.04 0.35 -0.22 -0.55 8.25 7.87 1ab3A12 ILE 11 HA 0.14 -0.00 0.86 -0.75 4.18 4.42 1ab3A12 ILE 11 HB 0.07 -0.09 0.08 -0.04 1.89 1.90 1ab3A12 ILE 11 HG12 0.06 0.19 -0.40 -0.04 1.49 1.30 1ab3A12 ILE 11 HG13 0.05 -0.04 -0.07 -0.04 1.21 1.11 1ab3A12 ILE 11 HG23 0.01 0.08 -0.01 -0.04 0.93 0.98 1ab3A12 ILE 11 HD13 0.04 0.05 0.16 -0.04 0.88 1.08 1ab3A12 GLN 12 H 0.06 0.37 0.02 -0.55 8.47 8.38 1ab3A12 GLN 12 HA 0.03 0.02 0.28 -0.75 4.36 3.94 1ab3A12 GLN 12 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 1ab3A12 GLN 12 HB3 0.03 0.15 0.20 -0.04 2.02 2.37 1ab3A12 GLN 12 HG2 0.05 0.01 0.14 -0.04 2.40 2.56 1ab3A12 GLN 12 HG3 0.04 0.10 -0.32 -0.04 2.39 2.17 1ab3A12 GLN 12 HE21 0.03 0.07 -0.03 -0.04 6.97 6.99 1ab3A12 GLN 12 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 1ab3A12 GLU 13 H 0.12 -0.00 -1.05 -0.55 8.60 7.12 1ab3A12 GLU 13 HA -0.02 0.09 0.63 -0.75 4.29 4.23 1ab3A12 GLU 13 HB2 0.17 0.12 0.02 -0.04 2.09 2.36 1ab3A12 GLU 13 HB3 0.00 -0.02 -0.08 -0.04 1.99 1.86 1ab3A12 GLU 13 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.28 1ab3A12 GLU 13 HG3 0.03 -0.05 -0.08 -0.04 2.34 2.20 1ab3A12 PHE 14 H 0.34 -0.02 -0.10 -0.55 8.34 8.02 1ab3A12 PHE 14 HA -0.01 0.06 0.67 -0.75 4.62 4.58 1ab3A12 PHE 14 HB2 -0.00 0.09 0.45 -0.04 3.15 3.64 1ab3A12 PHE 14 HB3 -0.00 -0.17 0.10 -0.04 3.06 2.94 1ab3A12 PHE 14 HD2 -0.00 -0.01 0.02 -0.04 7.28 7.24 1ab3A12 PHE 14 HE2 -0.01 -0.06 -0.00 -0.04 7.38 7.27 1ab3A12 PHE 14 HZ -0.01 0.41 0.15 -0.04 7.32 7.83 1ab3A12 ALA 15 H 0.19 -0.14 0.29 -0.55 8.40 8.19 1ab3A12 ALA 15 HA 0.08 0.07 0.44 -0.75 4.34 4.18 1ab3A12 ALA 15 HB3 0.08 -0.11 -0.30 -0.04 1.41 1.04 1ab3A12 ARG 16 H 0.02 0.06 0.17 -0.55 8.46 8.16 1ab3A12 ARG 16 HA -0.13 0.31 0.63 -0.75 4.34 4.39 1ab3A12 ARG 16 HB2 -0.31 -0.01 0.21 -0.04 1.90 1.75 1ab3A12 ARG 16 HB3 -0.11 0.12 0.09 -0.04 1.80 1.85 1ab3A12 ARG 16 HG2 -0.00 -0.12 -0.05 -0.04 1.67 1.46 1ab3A12 ARG 16 HG3 -0.09 -0.01 0.04 -0.04 1.67 1.57 1ab3A12 ARG 16 HD2 -0.01 0.17 0.12 -0.04 3.22 3.45 1ab3A12 ARG 16 HD3 0.04 -0.09 0.09 -0.04 3.22 3.21 1ab3A12 PHE 17 H 0.07 0.20 -0.73 -0.55 8.34 7.33 1ab3A12 PHE 17 HA 0.01 0.20 0.38 -0.75 4.62 4.46 1ab3A12 PHE 17 HB2 0.02 -0.10 -0.31 -0.04 3.15 2.72 1ab3A12 PHE 17 HB3 0.01 -0.17 0.04 -0.04 3.06 2.90 1ab3A12 PHE 17 HD2 0.01 -0.08 0.04 -0.04 7.28 7.21 1ab3A12 PHE 17 HE2 0.01 -0.03 0.03 -0.04 7.38 7.35 1ab3A12 PHE 17 HZ 0.00 -0.02 0.04 -0.04 7.32 7.30 1ab3A12 PRO 18 HA 0.08 0.14 0.42 -0.51 4.44 4.57 1ab3A12 PRO 18 HB2 0.04 0.05 0.07 -0.04 2.28 2.40 1ab3A12 PRO 18 HB3 0.07 0.06 0.11 -0.04 2.02 2.22 1ab3A12 PRO 18 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 1ab3A12 PRO 18 HG3 0.07 0.09 0.06 -0.04 2.03 2.21 1ab3A12 PRO 18 HD2 0.16 0.11 0.19 -0.04 3.68 4.11 1ab3A12 PRO 18 HD3 0.42 0.22 0.17 -0.04 3.65 4.42 1ab3A12 GLY 19 H 0.15 -0.03 -0.63 -0.55 8.43 7.37 1ab3A12 GLY 19 HA2 0.04 0.25 0.84 -0.51 4.01 4.62 1ab3A12 GLY 19 HA3 0.02 0.09 0.23 -0.51 4.01 3.85 1ab3A12 ASP 20 H 0.15 0.18 -0.25 -0.55 8.40 7.93 1ab3A12 ASP 20 HA 0.09 0.19 0.66 -0.75 4.63 4.81 1ab3A12 ASP 20 HB2 0.20 0.02 -0.02 -0.04 2.71 2.88 1ab3A12 ASP 20 HB3 0.09 -0.15 0.25 -0.04 2.70 2.85 1ab3A12 THR 21 H 0.06 0.11 -0.82 -0.55 8.28 7.09 1ab3A12 THR 21 HA 0.05 0.15 0.73 -0.75 4.39 4.56 1ab3A12 THR 21 HB 0.05 0.00 -0.02 -0.04 4.32 4.31 1ab3A12 THR 21 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 1ab3A12 GLY 22 H 0.04 0.14 -0.17 -0.55 8.43 7.89 1ab3A12 GLY 22 HA2 0.01 0.16 0.48 -0.51 4.01 4.15 1ab3A12 GLY 22 HA3 0.02 0.04 0.24 -0.51 4.01 3.79 1ab3A12 SER 23 H 0.04 -0.03 -0.59 -0.55 8.46 7.33 1ab3A12 SER 23 HA 0.04 0.07 0.32 -0.75 4.49 4.16 1ab3A12 SER 23 HB2 0.06 0.06 0.07 -0.04 3.95 4.10 1ab3A12 SER 23 HB3 0.06 0.01 -0.00 -0.04 3.93 3.95 1ab3A12 THR 24 H 0.04 0.16 0.16 -0.55 8.28 8.09 1ab3A12 THR 24 HA -0.02 0.13 0.35 -0.75 4.39 4.09 1ab3A12 THR 24 HB 0.06 -0.03 0.09 -0.04 4.32 4.40 1ab3A12 THR 24 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.09 1ab3A12 GLU 25 H 0.05 0.00 -0.56 -0.55 8.60 7.55 1ab3A12 GLU 25 HA 0.07 0.07 0.43 -0.75 4.29 4.11 1ab3A12 GLU 25 HB2 0.09 -0.05 0.08 -0.04 2.09 2.17 1ab3A12 GLU 25 HB3 0.15 0.11 -0.02 -0.04 1.99 2.18 1ab3A12 GLU 25 HG2 0.10 0.03 -0.01 -0.04 2.34 2.42 1ab3A12 GLU 25 HG3 0.09 -0.05 -0.04 -0.04 2.34 2.30 1ab3A12 VAL 26 H 0.09 0.10 -0.07 -0.55 8.24 7.81 1ab3A12 VAL 26 HA 0.02 0.04 0.33 -0.75 4.13 3.76 1ab3A12 VAL 26 HB 0.03 0.21 -0.04 -0.04 2.12 2.28 1ab3A12 VAL 26 HG13 -0.01 -0.05 0.09 -0.04 0.97 0.95 1ab3A12 VAL 26 HG23 0.14 -0.02 0.08 -0.04 0.95 1.12 1ab3A12 GLN 27 H -0.01 0.26 -1.08 -0.55 8.47 7.09 1ab3A12 GLN 27 HA -0.07 0.02 0.46 -0.75 4.36 4.01 1ab3A12 GLN 27 HB2 -0.06 0.13 0.09 -0.04 2.15 2.27 1ab3A12 GLN 27 HB3 -0.06 -0.07 -0.03 -0.04 2.02 1.82 1ab3A12 GLN 27 HG2 -0.02 0.03 -0.21 -0.04 2.40 2.15 1ab3A12 GLN 27 HG3 -0.02 0.04 -0.37 -0.04 2.39 2.00 1ab3A12 GLN 27 HE21 -0.01 0.14 0.05 -0.04 6.97 7.11 1ab3A12 GLN 27 HE22 -0.02 -0.08 -0.02 -0.04 7.69 7.54 1ab3A12 VAL 28 H -0.05 0.58 0.13 -0.55 8.24 8.35 1ab3A12 VAL 28 HA -0.07 -0.01 0.38 -0.75 4.13 3.68 1ab3A12 VAL 28 HB 0.02 0.10 0.18 -0.04 2.12 2.38 1ab3A12 VAL 28 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 1ab3A12 VAL 28 HG23 -0.04 -0.02 0.12 -0.04 0.95 0.97 1ab3A12 ALA 29 H -0.14 0.35 -0.72 -0.55 8.40 7.34 1ab3A12 ALA 29 HA -0.20 0.06 0.53 -0.75 4.34 3.97 1ab3A12 ALA 29 HB3 -0.91 0.02 0.09 -0.04 1.41 0.57 1ab3A12 LEU 30 H -0.18 0.48 0.07 -0.55 8.37 8.20 1ab3A12 LEU 30 HA -0.12 -0.03 0.52 -0.75 4.35 3.96 1ab3A12 LEU 30 HB2 -0.07 -0.09 0.17 -0.04 1.64 1.60 1ab3A12 LEU 30 HB3 -0.11 0.11 0.21 -0.04 1.64 1.81 1ab3A12 LEU 30 HG -0.08 0.34 -0.09 -0.04 1.64 1.77 1ab3A12 LEU 30 HD13 -0.05 -0.05 -0.10 -0.04 0.93 0.69 1ab3A12 LEU 30 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.77 1ab3A12 LEU 31 H -0.10 0.37 -0.90 -0.55 8.37 7.20 1ab3A12 LEU 31 HA -0.06 -0.01 0.42 -0.75 4.35 3.94 1ab3A12 LEU 31 HB2 -0.06 -0.08 0.04 -0.04 1.64 1.50 1ab3A12 LEU 31 HB3 -0.07 -0.01 0.09 -0.04 1.64 1.60 1ab3A12 LEU 31 HG -0.05 0.04 0.06 -0.04 1.64 1.65 1ab3A12 LEU 31 HD13 -0.03 -0.04 -0.29 -0.04 0.93 0.53 1ab3A12 LEU 31 HD23 -0.03 -0.06 0.09 -0.04 0.89 0.85 1ab3A12 THR 32 H -0.07 0.44 -0.16 -0.55 8.28 7.94 1ab3A12 THR 32 HA -0.03 0.08 0.50 -0.75 4.39 4.17 1ab3A12 THR 32 HB -0.05 0.10 0.23 -0.04 4.32 4.56 1ab3A12 THR 32 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 1ab3A12 LEU 33 H -0.07 0.31 -0.16 -0.55 8.37 7.91 1ab3A12 LEU 33 HA -0.04 0.04 0.41 -0.75 4.35 4.01 1ab3A12 LEU 33 HB2 -0.07 0.06 0.19 -0.04 1.64 1.79 1ab3A12 LEU 33 HB3 -0.04 0.03 0.14 -0.04 1.64 1.72 1ab3A12 LEU 33 HG -0.03 -0.01 0.08 -0.04 1.64 1.64 1ab3A12 LEU 33 HD13 -0.04 0.01 0.07 -0.04 0.93 0.92 1ab3A12 LEU 33 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 1ab3A12 ARG 34 H -0.04 0.45 -0.13 -0.55 8.46 8.19 1ab3A12 ARG 34 HA -0.02 -0.01 0.27 -0.75 4.34 3.82 1ab3A12 ARG 34 HB2 -0.04 0.14 0.03 -0.04 1.90 1.99 1ab3A12 ARG 34 HB3 -0.04 -0.05 0.01 -0.04 1.80 1.68 1ab3A12 ARG 34 HG2 -0.03 0.04 0.08 -0.04 1.67 1.72 1ab3A12 ARG 34 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 1ab3A12 ARG 34 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1ab3A12 ARG 34 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1ab3A12 ILE 35 H -0.04 0.20 -1.16 -0.55 8.25 6.70 1ab3A12 ILE 35 HA -0.06 -0.00 0.49 -0.75 4.18 3.86 1ab3A12 ILE 35 HB -0.04 0.15 0.26 -0.04 1.89 2.23 1ab3A12 ILE 35 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.44 1ab3A12 ILE 35 HG13 -0.04 -0.14 -0.08 -0.04 1.21 0.91 1ab3A12 ILE 35 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.77 1ab3A12 ILE 35 HD13 -0.04 0.03 -0.13 -0.04 0.88 0.71 1ab3A12 ASN 36 H -0.03 0.60 0.16 -0.55 8.53 8.71 1ab3A12 ASN 36 HA -0.02 0.02 0.48 -0.75 4.76 4.49 1ab3A12 ASN 36 HB2 -0.01 -0.04 0.10 -0.04 2.88 2.89 1ab3A12 ASN 36 HB3 -0.02 0.06 0.18 -0.04 2.79 2.97 1ab3A12 ASN 36 HD21 -0.02 0.00 0.12 -0.04 7.03 7.09 1ab3A12 ASN 36 HD22 -0.02 -0.10 0.10 -0.04 7.74 7.68 1ab3A12 ARG 37 H -0.03 0.54 -0.23 -0.55 8.46 8.19 1ab3A12 ARG 37 HA 0.00 0.09 0.56 -0.75 4.34 4.24 1ab3A12 ARG 37 HB2 -0.00 0.08 0.01 -0.04 1.90 1.95 1ab3A12 ARG 37 HB3 0.03 -0.01 0.04 -0.04 1.80 1.82 1ab3A12 ARG 37 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 1ab3A12 ARG 37 HG3 0.01 0.02 -0.02 -0.04 1.67 1.63 1ab3A12 ARG 37 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1ab3A12 ARG 37 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 1ab3A12 LEU 38 H -0.06 0.33 -0.98 -0.55 8.37 7.12 1ab3A12 LEU 38 HA -0.53 0.08 0.70 -0.75 4.35 3.85 1ab3A12 LEU 38 HB2 -0.12 0.29 0.36 -0.04 1.64 2.13 1ab3A12 LEU 38 HB3 -0.10 -0.05 0.09 -0.04 1.64 1.54 1ab3A12 LEU 38 HG -0.14 -0.04 0.07 -0.04 1.64 1.48 1ab3A12 LEU 38 HD13 -0.29 -0.03 0.09 -0.04 0.93 0.66 1ab3A12 LEU 38 HD23 -0.40 -0.03 0.01 -0.04 0.89 0.44 1ab3A12 SER 39 H -0.04 0.37 0.02 -0.55 8.46 8.26 1ab3A12 SER 39 HA -0.00 0.03 0.45 -0.75 4.49 4.22 1ab3A12 SER 39 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 1ab3A12 SER 39 HB3 -0.01 0.12 0.13 -0.04 3.93 4.13 1ab3A12 GLU 40 H 0.01 0.17 -0.65 -0.55 8.60 7.59 1ab3A12 GLU 40 HA -0.00 0.14 0.53 -0.75 4.29 4.20 1ab3A12 GLU 40 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 1ab3A12 GLU 40 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1ab3A12 GLU 40 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.27 1ab3A12 GLU 40 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 1ab3A12 HIS 41 H 0.10 0.35 -0.89 -0.55 8.41 7.43 1ab3A12 HIS 41 HA -0.09 0.13 0.51 -0.75 4.63 4.42 1ab3A12 HIS 41 HB2 -0.01 0.41 0.27 -0.04 3.26 3.90 1ab3A12 HIS 41 HB3 -0.04 -0.09 0.17 -0.04 3.20 3.20 1ab3A12 HIS 41 HD2 -0.00 0.13 -0.02 -0.04 6.97 7.03 1ab3A12 HIS 41 HE1 0.09 -0.08 0.00 -0.04 7.75 7.71 1ab3A12 LEU 42 H -0.02 0.28 0.11 -0.55 8.37 8.19 1ab3A12 LEU 42 HA -0.01 -0.10 0.50 -0.75 4.35 3.98 1ab3A12 LEU 42 HB2 -0.22 0.08 0.11 -0.04 1.64 1.56 1ab3A12 LEU 42 HB3 -0.22 0.03 0.12 -0.04 1.64 1.53 1ab3A12 LEU 42 HG -0.37 -0.15 0.06 -0.04 1.64 1.14 1ab3A12 LEU 42 HD13 -0.70 0.05 0.05 -0.04 0.93 0.30 1ab3A12 LEU 42 HD23 -1.00 0.03 0.05 -0.04 0.89 -0.07 1ab3A12 LYS 43 H -0.02 0.08 -0.95 -0.55 8.42 6.98 1ab3A12 LYS 43 HA -0.01 0.12 0.48 -0.75 4.32 4.15 1ab3A12 LYS 43 HB2 -0.01 0.15 0.13 -0.04 1.87 2.10 1ab3A12 LYS 43 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.85 1ab3A12 LYS 43 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1ab3A12 LYS 43 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1ab3A12 LYS 43 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.61 1ab3A12 LYS 43 HD3 -0.00 0.19 0.02 -0.04 1.68 1.84 1ab3A12 LYS 43 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1ab3A12 LYS 43 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1ab3A12 VAL 44 H -0.03 -0.08 -0.96 -0.55 8.24 6.62 1ab3A12 VAL 44 HA -0.02 0.10 0.47 -0.75 4.13 3.92 1ab3A12 VAL 44 HB -0.15 0.16 -0.05 -0.04 2.12 2.03 1ab3A12 VAL 44 HG13 -0.10 -0.03 -0.09 -0.04 0.97 0.71 1ab3A12 VAL 44 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 1ab3A12 HIS 45 H -0.09 0.42 0.14 -0.55 8.41 8.33 1ab3A12 HIS 45 HA -0.00 0.10 0.32 -0.75 4.63 4.30 1ab3A12 HIS 45 HB2 -0.04 0.06 0.20 -0.04 3.26 3.44 1ab3A12 HIS 45 HB3 0.05 -0.29 0.15 -0.04 3.20 3.07 1ab3A12 HIS 45 HD2 -0.22 -0.05 -0.14 -0.04 6.97 6.51 1ab3A12 HIS 45 HE1 -0.07 0.04 -0.01 -0.04 7.75 7.67 1ab3A12 LYS 46 H 0.25 0.05 0.09 -0.55 8.42 8.25 1ab3A12 LYS 46 HA 0.20 -0.03 0.32 -0.75 4.32 4.05 1ab3A12 LYS 46 HB2 0.07 0.22 -0.66 -0.04 1.87 1.46 1ab3A12 LYS 46 HB3 0.05 -0.01 0.17 -0.04 1.79 1.97 1ab3A12 LYS 46 HG2 0.16 -0.08 0.07 -0.04 1.46 1.57 1ab3A12 LYS 46 HG3 0.08 0.09 -0.11 -0.04 1.46 1.48 1ab3A12 LYS 46 HD2 0.04 0.04 -0.03 -0.04 1.69 1.70 1ab3A12 LYS 46 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 1ab3A12 LYS 46 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ab3A12 LYS 46 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 1ab3A12 LYS 47 H 0.13 -0.20 -0.78 -0.55 8.42 7.02 1ab3A12 LYS 47 HA -0.01 -0.02 0.29 -0.75 4.32 3.83 1ab3A12 LYS 47 HB2 0.02 -0.07 0.15 -0.04 1.87 1.92 1ab3A12 LYS 47 HB3 0.02 0.27 0.26 -0.04 1.79 2.29 1ab3A12 LYS 47 HG2 0.04 0.08 -0.12 -0.04 1.46 1.42 1ab3A12 LYS 47 HG3 0.08 0.06 -0.14 -0.04 1.46 1.42 1ab3A12 LYS 47 HD2 0.06 -0.03 0.08 -0.04 1.69 1.76 1ab3A12 LYS 47 HD3 0.03 -0.07 0.12 -0.04 1.68 1.72 1ab3A12 LYS 47 HE2 0.02 0.07 0.02 -0.04 2.99 3.07 1ab3A12 LYS 47 HE3 0.02 -0.05 0.03 -0.04 2.99 2.96 1ab3A12 ASP 48 H -0.01 -0.04 0.07 -0.55 8.40 7.88 1ab3A12 ASP 48 HA 0.01 0.17 0.47 -0.75 4.63 4.53 1ab3A12 ASP 48 HB2 0.06 0.17 -0.38 -0.04 2.71 2.52 1ab3A12 ASP 48 HB3 -0.36 -0.16 -0.03 -0.04 2.70 2.11 1ab3A12 HIS 49 H -0.03 -0.12 0.19 -0.55 8.41 7.91 1ab3A12 HIS 49 HA -0.04 0.14 0.37 -0.75 4.63 4.35 1ab3A12 HIS 49 HB2 -0.12 0.19 -0.43 -0.04 3.26 2.86 1ab3A12 HIS 49 HB3 -0.10 -0.19 -0.06 -0.04 3.20 2.81 1ab3A12 HIS 49 HD2 -0.01 -0.08 -0.01 -0.04 6.97 6.83 1ab3A12 HIS 49 HE1 -0.02 0.01 0.04 -0.04 7.75 7.74 1ab3A12 HIS 50 H -0.04 0.00 0.18 -0.55 8.41 8.01 1ab3A12 HIS 50 HA -0.05 0.01 0.34 -0.75 4.63 4.18 1ab3A12 HIS 50 HB2 -0.05 0.02 -0.57 -0.04 3.26 2.62 1ab3A12 HIS 50 HB3 -0.01 0.06 0.23 -0.04 3.20 3.43 1ab3A12 HIS 50 HD2 -0.01 -0.23 0.07 -0.04 6.97 6.75 1ab3A12 HIS 50 HE1 -0.01 0.04 0.02 -0.04 7.75 7.76 1ab3A12 SER 51 H 0.03 -0.09 -0.34 -0.55 8.46 7.52 1ab3A12 SER 51 HA 0.14 0.01 0.28 -0.75 4.49 4.16 1ab3A12 SER 51 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.94 1ab3A12 SER 51 HB3 0.10 0.01 -0.05 -0.04 3.93 3.94 1ab3A12 HIS 52 H 0.15 -0.05 0.21 -0.55 8.41 8.18 1ab3A12 HIS 52 HA 0.06 -0.02 0.31 -0.75 4.63 4.22 1ab3A12 HIS 52 HB2 0.01 0.30 -0.48 -0.04 3.26 3.04 1ab3A12 HIS 52 HB3 0.02 -0.01 0.13 -0.04 3.20 3.29 1ab3A12 HIS 52 HD2 0.14 0.02 0.10 -0.04 6.97 7.18 1ab3A12 HIS 52 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 1ab3A12 ARG 53 H 0.08 -0.00 0.18 -0.55 8.46 8.16 1ab3A12 ARG 53 HA 0.03 0.15 0.45 -0.75 4.34 4.22 1ab3A12 ARG 53 HB2 0.03 -0.08 0.21 -0.04 1.90 2.02 1ab3A12 ARG 53 HB3 0.01 0.08 0.05 -0.04 1.80 1.90 1ab3A12 ARG 53 HG2 0.03 0.04 0.06 -0.04 1.67 1.76 1ab3A12 ARG 53 HG3 0.03 0.07 0.07 -0.04 1.67 1.81 1ab3A12 ARG 53 HD2 0.06 0.10 0.03 -0.04 3.22 3.37 1ab3A12 ARG 53 HD3 0.07 -0.05 0.01 -0.04 3.22 3.21 1ab3A12 GLY 54 H -0.02 0.09 -0.04 -0.55 8.43 7.91 1ab3A12 GLY 54 HA2 -0.06 0.28 0.83 -0.51 4.01 4.55 1ab3A12 GLY 54 HA3 -0.03 0.06 0.36 -0.51 4.01 3.89 1ab3A12 LEU 55 H -0.18 0.24 -0.35 -0.55 8.37 7.54 1ab3A12 LEU 55 HA -0.07 0.16 0.62 -0.75 4.35 4.30 1ab3A12 LEU 55 HB2 -0.10 -0.08 0.03 -0.04 1.64 1.45 1ab3A12 LEU 55 HB3 -0.12 0.10 0.19 -0.04 1.64 1.77 1ab3A12 LEU 55 HG 0.01 -0.07 -0.07 -0.04 1.64 1.48 1ab3A12 LEU 55 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 1ab3A12 LEU 55 HD23 -0.04 0.02 0.02 -0.04 0.89 0.86 1ab3A12 LEU 56 H -0.12 0.09 -0.82 -0.55 8.37 6.98 1ab3A12 LEU 56 HA -0.11 0.26 0.87 -0.75 4.35 4.63 1ab3A12 LEU 56 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.53 1ab3A12 LEU 56 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 1ab3A12 LEU 56 HG -0.30 -0.11 -0.30 -0.04 1.64 0.88 1ab3A12 LEU 56 HD13 -0.06 0.04 -0.02 -0.04 0.93 0.84 1ab3A12 LEU 56 HD23 -0.08 0.02 -0.01 -0.04 0.89 0.77 1ab3A12 MET 57 H -0.06 0.12 0.03 -0.55 8.47 8.01 1ab3A12 MET 57 HA -0.03 0.07 0.28 -0.75 4.52 4.09 1ab3A12 MET 57 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 1ab3A12 MET 57 HB3 -0.03 0.04 0.07 -0.04 2.03 2.07 1ab3A12 MET 57 HG2 -0.01 -0.00 -0.17 -0.04 2.63 2.40 1ab3A12 MET 57 HG3 -0.01 0.02 -0.03 -0.04 2.56 2.51 1ab3A12 MET 57 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 1ab3A12 MET 58 H -0.05 0.04 -0.59 -0.55 8.47 7.33 1ab3A12 MET 58 HA -0.04 0.07 0.30 -0.75 4.52 4.10 1ab3A12 MET 58 HB2 -0.05 -0.06 -0.08 -0.04 2.15 1.91 1ab3A12 MET 58 HB3 -0.05 0.12 -0.16 -0.04 2.03 1.89 1ab3A12 MET 58 HG2 -0.04 0.06 -0.02 -0.04 2.63 2.59 1ab3A12 MET 58 HG3 -0.04 -0.05 -0.03 -0.04 2.56 2.40 1ab3A12 MET 58 HE3 -0.06 0.03 -0.16 -0.04 2.10 1.87 1ab3A12 VAL 59 H -0.05 0.20 -0.24 -0.55 8.24 7.60 1ab3A12 VAL 59 HA -0.03 0.09 0.42 -0.75 4.13 3.86 1ab3A12 VAL 59 HB -0.03 0.07 0.15 -0.04 2.12 2.26 1ab3A12 VAL 59 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1ab3A12 VAL 59 HG23 -0.04 0.01 0.08 -0.04 0.95 0.95 1ab3A12 GLY 60 H -0.02 0.43 -0.22 -0.55 8.43 8.06 1ab3A12 GLY 60 HA2 -0.01 0.09 0.62 -0.51 4.01 4.21 1ab3A12 GLY 60 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 1ab3A12 GLN 61 H -0.02 0.38 -0.84 -0.55 8.47 7.44 1ab3A12 GLN 61 HA 0.00 0.05 0.62 -0.75 4.36 4.28 1ab3A12 GLN 61 HB2 -0.02 0.16 0.23 -0.04 2.15 2.47 1ab3A12 GLN 61 HB3 -0.02 -0.07 0.15 -0.04 2.02 2.04 1ab3A12 GLN 61 HG2 -0.00 -0.01 -0.05 -0.04 2.40 2.29 1ab3A12 GLN 61 HG3 -0.02 -0.10 -0.17 -0.04 2.39 2.06 1ab3A12 GLN 61 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 1ab3A12 GLN 61 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 1ab3A12 ARG 62 H 0.00 0.12 -0.69 -0.55 8.46 7.34 1ab3A12 ARG 62 HA 0.02 0.08 0.91 -0.75 4.34 4.60 1ab3A12 ARG 62 HB2 -0.00 0.13 -0.01 -0.04 1.90 1.97 1ab3A12 ARG 62 HB3 0.01 0.10 -0.00 -0.04 1.80 1.87 1ab3A12 ARG 62 HG2 0.02 -0.16 0.08 -0.04 1.67 1.57 1ab3A12 ARG 62 HG3 -0.00 0.03 -0.07 -0.04 1.67 1.58 1ab3A12 ARG 62 HD2 0.01 0.29 0.03 -0.04 3.22 3.51 1ab3A12 ARG 62 HD3 0.01 -0.10 -0.16 -0.04 3.22 2.93 1ab3A12 ARG 63 H 0.01 0.15 -0.07 -0.55 8.46 8.00 1ab3A12 ARG 63 HA 0.02 0.17 0.45 -0.75 4.34 4.23 1ab3A12 ARG 63 HB2 0.01 0.02 0.17 -0.04 1.90 2.05 1ab3A12 ARG 63 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 1ab3A12 ARG 63 HG2 0.01 -0.01 0.16 -0.04 1.67 1.79 1ab3A12 ARG 63 HG3 0.01 0.04 0.11 -0.04 1.67 1.79 1ab3A12 ARG 63 HD2 0.01 -0.00 0.05 -0.04 3.22 3.24 1ab3A12 ARG 63 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1ab3A12 ARG 64 H 0.03 -0.01 -0.82 -0.55 8.46 7.10 1ab3A12 ARG 64 HA 0.03 0.10 0.40 -0.75 4.34 4.12 1ab3A12 ARG 64 HB2 0.01 0.16 -0.36 -0.04 1.90 1.68 1ab3A12 ARG 64 HB3 0.01 0.01 -0.04 -0.04 1.80 1.74 1ab3A12 ARG 64 HG2 -0.01 -0.24 0.14 -0.04 1.67 1.51 1ab3A12 ARG 64 HG3 0.00 0.10 0.10 -0.04 1.67 1.83 1ab3A12 ARG 64 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1ab3A12 ARG 64 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.14 1ab3A12 LEU 65 H 0.04 0.34 -0.11 -0.55 8.37 8.09 1ab3A12 LEU 65 HA 0.06 0.13 0.37 -0.75 4.35 4.15 1ab3A12 LEU 65 HB2 0.03 -0.01 0.17 -0.04 1.64 1.80 1ab3A12 LEU 65 HB3 0.03 0.24 0.29 -0.04 1.64 2.16 1ab3A12 LEU 65 HG 0.12 -0.11 -0.42 -0.04 1.64 1.19 1ab3A12 LEU 65 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 1ab3A12 LEU 65 HD23 0.09 -0.04 0.05 -0.04 0.89 0.95 1ab3A12 LEU 66 H 0.04 0.10 -0.68 -0.55 8.37 7.28 1ab3A12 LEU 66 HA -0.03 -0.08 0.39 -0.75 4.35 3.88 1ab3A12 LEU 66 HB2 -0.76 0.04 -0.05 -0.04 1.64 0.82 1ab3A12 LEU 66 HB3 -0.14 -0.01 0.04 -0.04 1.64 1.49 1ab3A12 LEU 66 HG -0.05 -0.09 -0.08 -0.04 1.64 1.37 1ab3A12 LEU 66 HD13 -0.15 0.03 -0.09 -0.04 0.93 0.68 1ab3A12 LEU 66 HD23 0.11 0.03 -0.04 -0.04 0.89 0.94 1ab3A12 ARG 67 H -0.03 0.46 -0.29 -0.55 8.46 8.05 1ab3A12 ARG 67 HA -0.08 0.03 0.22 -0.75 4.34 3.75 1ab3A12 ARG 67 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 1ab3A12 ARG 67 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 1ab3A12 ARG 67 HG2 -0.04 -0.00 -0.08 -0.04 1.67 1.51 1ab3A12 ARG 67 HG3 -0.06 -0.00 0.11 -0.04 1.67 1.67 1ab3A12 ARG 67 HD2 -0.03 -0.00 -0.00 -0.04 3.22 3.14 1ab3A12 ARG 67 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.14 1ab3A12 TYR 68 H 0.11 0.28 -0.90 -0.55 8.29 7.23 1ab3A12 TYR 68 HA -0.02 0.14 0.63 -0.75 4.56 4.56 1ab3A12 TYR 68 HB2 -0.01 0.06 0.11 -0.04 3.06 3.18 1ab3A12 TYR 68 HB3 0.00 -0.13 0.17 -0.04 2.98 2.98 1ab3A12 TYR 68 HD2 -0.00 -0.01 -0.11 -0.04 7.15 6.98 1ab3A12 TYR 68 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.78 1ab3A12 LEU 69 H 0.19 0.22 0.12 -0.55 8.37 8.35 1ab3A12 LEU 69 HA 0.12 0.11 0.50 -0.75 4.35 4.32 1ab3A12 LEU 69 HB2 0.14 0.02 0.04 -0.04 1.64 1.80 1ab3A12 LEU 69 HB3 0.15 -0.08 0.09 -0.04 1.64 1.77 1ab3A12 LEU 69 HG 0.12 0.06 -0.36 -0.04 1.64 1.42 1ab3A12 LEU 69 HD13 0.10 0.00 -0.06 -0.04 0.93 0.93 1ab3A12 LEU 69 HD23 0.14 -0.01 -0.16 -0.04 0.89 0.82 1ab3A12 GLN 70 H -0.02 0.05 0.10 -0.55 8.47 8.05 1ab3A12 GLN 70 HA -0.04 0.06 0.31 -0.75 4.36 3.93 1ab3A12 GLN 70 HB2 -1.32 -0.18 0.15 -0.04 2.15 0.75 1ab3A12 GLN 70 HB3 -0.49 0.16 -0.18 -0.04 2.02 1.47 1ab3A12 GLN 70 HG2 -0.43 -0.00 0.11 -0.04 2.40 2.03 1ab3A12 GLN 70 HG3 -1.53 -0.06 -0.01 -0.04 2.39 0.74 1ab3A12 GLN 70 HE21 -0.03 -0.02 0.04 -0.04 6.97 6.92 1ab3A12 GLN 70 HE22 -0.07 0.02 -0.04 -0.04 7.69 7.56 1ab3A12 ARG 71 H -0.07 0.14 -1.19 -0.55 8.46 6.78 1ab3A12 ARG 71 HA -0.08 0.04 0.50 -0.75 4.34 4.05 1ab3A12 ARG 71 HB2 -0.10 0.29 -0.05 -0.04 1.90 2.01 1ab3A12 ARG 71 HB3 -0.09 -0.09 -0.00 -0.04 1.80 1.58 1ab3A12 ARG 71 HG2 -0.11 -0.16 -0.16 -0.04 1.67 1.21 1ab3A12 ARG 71 HG3 -0.08 0.09 0.14 -0.04 1.67 1.77 1ab3A12 ARG 71 HD2 -0.08 0.01 -0.08 -0.04 3.22 3.02 1ab3A12 ARG 71 HD3 -0.07 -0.06 -0.05 -0.04 3.22 3.00 1ab3A12 GLU 72 H -0.02 0.37 -0.05 -0.55 8.60 8.35 1ab3A12 GLU 72 HA -0.03 0.08 0.61 -0.75 4.29 4.21 1ab3A12 GLU 72 HB2 0.03 0.00 0.20 -0.04 2.09 2.28 1ab3A12 GLU 72 HB3 0.01 -0.09 0.24 -0.04 1.99 2.10 1ab3A12 GLU 72 HG2 -0.06 -0.02 0.02 -0.04 2.34 2.24 1ab3A12 GLU 72 HG3 -0.10 0.24 0.11 -0.04 2.34 2.55 1ab3A12 ASP 73 H -0.01 0.20 -1.18 -0.55 8.40 6.86 1ab3A12 ASP 73 HA 0.02 0.04 0.32 -0.75 4.63 4.26 1ab3A12 ASP 73 HB2 0.04 0.07 -0.45 -0.04 2.71 2.34 1ab3A12 ASP 73 HB3 0.05 -0.42 0.01 -0.04 2.70 2.30 1ab3A12 PRO 74 HA 0.06 0.19 0.51 -0.51 4.44 4.68 1ab3A12 PRO 74 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 1ab3A12 PRO 74 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1ab3A12 PRO 74 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 1ab3A12 PRO 74 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1ab3A12 PRO 74 HD2 0.02 0.05 0.20 -0.04 3.68 3.92 1ab3A12 PRO 74 HD3 0.01 0.23 0.13 -0.04 3.65 3.99 1ab3A12 GLU 75 H 0.04 0.09 -0.16 -0.55 8.60 8.03 1ab3A12 GLU 75 HA 0.04 0.15 0.42 -0.75 4.29 4.15 1ab3A12 GLU 75 HB2 0.03 -0.03 0.01 -0.04 2.09 2.06 1ab3A12 GLU 75 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 1ab3A12 GLU 75 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 1ab3A12 GLU 75 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 1ab3A12 ARG 76 H 0.06 -0.02 -0.27 -0.55 8.46 7.68 1ab3A12 ARG 76 HA 0.05 0.01 0.28 -0.75 4.34 3.93 1ab3A12 ARG 76 HB2 0.08 0.22 -0.08 -0.04 1.90 2.08 1ab3A12 ARG 76 HB3 0.09 -0.11 -0.10 -0.04 1.80 1.64 1ab3A12 ARG 76 HG2 0.04 -0.06 0.02 -0.04 1.67 1.63 1ab3A12 ARG 76 HG3 0.05 0.09 -0.03 -0.04 1.67 1.74 1ab3A12 ARG 76 HD2 0.06 -0.04 0.01 -0.04 3.22 3.21 1ab3A12 ARG 76 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 1ab3A12 TYR 77 H 0.18 0.19 -0.75 -0.55 8.29 7.36 1ab3A12 TYR 77 HA 0.03 -0.14 0.29 -0.75 4.56 3.97 1ab3A12 TYR 77 HB2 0.02 0.10 0.13 -0.04 3.06 3.27 1ab3A12 TYR 77 HB3 0.01 0.26 0.04 -0.04 2.98 3.25 1ab3A12 TYR 77 HD2 0.02 0.07 0.05 -0.04 7.15 7.25 1ab3A12 TYR 77 HE2 0.02 0.03 0.00 -0.04 6.85 6.86 1ab3A12 ARG 78 H -1.03 0.05 0.13 -0.55 8.46 7.05 1ab3A12 ARG 78 HA -0.29 -0.07 0.34 -0.75 4.34 3.57 1ab3A12 ARG 78 HB2 -0.01 0.23 -0.47 -0.04 1.90 1.61 1ab3A12 ARG 78 HB3 -0.05 0.01 0.23 -0.04 1.80 1.94 1ab3A12 ARG 78 HG2 -0.03 0.00 0.05 -0.04 1.67 1.65 1ab3A12 ARG 78 HG3 -0.11 -0.10 0.10 -0.04 1.67 1.52 1ab3A12 ARG 78 HD2 0.09 -0.05 0.01 -0.04 3.22 3.23 1ab3A12 ARG 78 HD3 0.11 0.09 -0.09 -0.04 3.22 3.29 1ab3A12 ALA 79 H -0.18 -0.21 -0.63 -0.55 8.40 6.83 1ab3A12 ALA 79 HA -0.08 0.24 0.90 -0.75 4.34 4.64 1ab3A12 ALA 79 HB3 -0.03 0.13 0.08 -0.04 1.41 1.54 1ab3A12 LEU 80 H -0.00 0.34 0.10 -0.55 8.37 8.26 1ab3A12 LEU 80 HA 0.03 0.20 0.39 -0.75 4.35 4.20 1ab3A12 LEU 80 HB2 0.12 -0.04 -0.06 -0.04 1.64 1.62 1ab3A12 LEU 80 HB3 0.25 0.10 0.02 -0.04 1.64 1.96 1ab3A12 LEU 80 HG 0.04 0.02 0.03 -0.04 1.64 1.68 1ab3A12 LEU 80 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.97 1ab3A12 LEU 80 HD23 0.22 0.02 -0.07 -0.04 0.89 1.02 1ab3A12 ILE 81 H -0.14 -0.00 -0.83 -0.55 8.25 6.73 1ab3A12 ILE 81 HA -0.04 0.08 0.50 -0.75 4.18 3.96 1ab3A12 ILE 81 HB -0.28 0.00 0.09 -0.04 1.89 1.66 1ab3A12 ILE 81 HG12 -0.26 0.04 -0.05 -0.04 1.49 1.18 1ab3A12 ILE 81 HG13 -0.14 0.10 -0.28 -0.04 1.21 0.85 1ab3A12 ILE 81 HG23 -0.74 0.00 0.01 -0.04 0.93 0.17 1ab3A12 ILE 81 HD13 -0.08 -0.01 -0.15 -0.04 0.88 0.61 1ab3A12 GLU 82 H -0.08 0.34 -0.28 -0.55 8.60 8.04 1ab3A12 GLU 82 HA -0.03 0.11 0.60 -0.75 4.29 4.22 1ab3A12 GLU 82 HB2 -0.06 0.14 0.03 -0.04 2.09 2.16 1ab3A12 GLU 82 HB3 -0.04 0.03 0.09 -0.04 1.99 2.03 1ab3A12 GLU 82 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.24 1ab3A12 GLU 82 HG3 -0.07 -0.15 -0.15 -0.04 2.34 1.92 1ab3A12 LYS 83 H 0.01 0.06 -0.73 -0.55 8.42 7.21 1ab3A12 LYS 83 HA 0.05 0.24 0.82 -0.75 4.32 4.69 1ab3A12 LYS 83 HB2 0.03 -0.06 0.04 -0.04 1.87 1.84 1ab3A12 LYS 83 HB3 0.04 0.03 0.13 -0.04 1.79 1.94 1ab3A12 LYS 83 HG2 -0.06 0.12 -0.37 -0.04 1.46 1.11 1ab3A12 LYS 83 HG3 -0.09 0.07 -0.20 -0.04 1.46 1.21 1ab3A12 LYS 83 HD2 -0.22 0.01 -0.05 -0.04 1.69 1.39 1ab3A12 LYS 83 HD3 -0.17 0.00 -0.08 -0.04 1.68 1.39 1ab3A12 LYS 83 HE2 -0.33 -0.07 -0.15 -0.04 2.99 2.40 1ab3A12 LYS 83 HE3 -1.01 -0.01 -0.06 -0.04 2.99 1.87 1ab3A12 LEU 84 H 0.05 0.05 -0.32 -0.55 8.37 7.60 1ab3A12 LEU 84 HA 0.07 0.18 0.79 -0.75 4.35 4.64 1ab3A12 LEU 84 HB2 0.06 -0.15 0.08 -0.04 1.64 1.60 1ab3A12 LEU 84 HB3 0.04 0.03 -0.03 -0.04 1.64 1.63 1ab3A12 LEU 84 HG 0.19 -0.13 -0.70 -0.04 1.64 0.96 1ab3A12 LEU 84 HD13 0.12 -0.05 -0.14 -0.04 0.93 0.82 1ab3A12 LEU 84 HD23 0.14 -0.00 0.06 -0.04 0.89 1.04 1ab3A12 GLY 85 H 0.03 0.00 0.13 -0.55 8.43 8.05 1ab3A12 GLY 85 HA2 0.02 0.03 0.24 -0.51 4.01 3.78 1ab3A12 GLY 85 HA3 0.02 0.20 0.78 -0.51 4.01 4.49 1ab3A12 ILE 86 H 0.02 0.06 0.19 -0.55 8.25 7.97 1ab3A12 ILE 86 HA 0.05 0.21 0.68 -0.75 4.18 4.37 1ab3A12 ILE 86 HB 0.08 -0.02 0.11 -0.04 1.89 2.02 1ab3A12 ILE 86 HG12 0.20 -0.10 0.04 -0.04 1.49 1.59 1ab3A12 ILE 86 HG13 0.06 -0.11 0.08 -0.04 1.21 1.20 1ab3A12 ILE 86 HG23 -0.02 -0.02 0.29 -0.04 0.93 1.15 1ab3A12 ILE 86 HD13 0.11 0.03 -0.16 -0.04 0.88 0.83 1ab3A12 ARG 87 H 0.02 -0.02 0.07 -0.55 8.46 7.97 1ab3A12 ARG 87 HA 0.03 0.23 0.65 -0.75 4.34 4.50 1ab3A12 ARG 87 HB2 0.01 -0.04 0.17 -0.04 1.90 2.00 1ab3A12 ARG 87 HB3 0.02 0.06 0.18 -0.04 1.80 2.02 1ab3A12 ARG 87 HG2 0.06 0.10 -0.08 -0.04 1.67 1.71 1ab3A12 ARG 87 HG3 0.07 -0.09 0.03 -0.04 1.67 1.63 1ab3A12 ARG 87 HD2 0.08 -0.02 0.01 -0.04 3.22 3.25 1ab3A12 ARG 87 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 1ab3A12 GLY 88 H 0.01 0.04 0.04 -0.55 8.43 7.97 1ab3A12 GLY 88 HA2 -0.00 0.03 0.18 -0.51 4.01 3.71 1ab3A12 GLY 88 HA3 0.00 0.18 0.32 -0.51 4.01 4.00