============================================================================= 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 13 0.900 0.982 20.565 -4.346 -99.200 -91.000 PHE 19 1.000 1.867 0.048 7.220 -99.200 -91.000 PHE 36 1.000 -3.809 -1.469 -2.659 -99.200 -91.000 PHE 39 1.000 -11.115 1.662 -3.867 -99.200 -91.000 TYR 43 0.840 4.540 8.301 -8.243 -99.200 -91.000 HIS 56 0.900 3.868 -10.367 2.326 -99.200 -91.000 PHE 61 1.000 5.683 1.770 3.767 -99.200 -91.000 TYR 64 0.840 -4.428 4.836 -4.578 -99.200 -91.000 HIS 78 0.900 -8.448 1.764 8.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgqA13 GLY 31 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 2dgqA13 GLY 31 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2dgqA13 SER 32 H 0.00 0.11 0.06 -0.55 8.46 8.08 2dgqA13 SER 32 HA 0.00 0.13 0.85 -0.75 4.49 4.72 2dgqA13 SER 32 HB2 -0.00 0.00 0.02 -0.04 3.95 3.94 2dgqA13 SER 32 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 2dgqA13 SER 33 H 0.00 0.16 0.16 -0.55 8.46 8.24 2dgqA13 SER 33 HA 0.01 0.14 0.70 -0.75 4.49 4.59 2dgqA13 SER 33 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 2dgqA13 SER 33 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 2dgqA13 GLY 34 H 0.01 0.13 0.01 -0.55 8.43 8.04 2dgqA13 GLY 34 HA2 0.01 -0.03 0.45 -0.51 4.01 3.93 2dgqA13 GLY 34 HA3 0.01 0.11 0.36 -0.51 4.01 3.99 2dgqA13 SER 35 H 0.01 0.06 0.10 -0.55 8.46 8.08 2dgqA13 SER 35 HA 0.01 0.10 0.45 -0.75 4.49 4.29 2dgqA13 SER 35 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 2dgqA13 SER 35 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 2dgqA13 SER 36 H 0.00 0.23 0.21 -0.55 8.46 8.36 2dgqA13 SER 36 HA 0.01 0.05 0.48 -0.75 4.49 4.28 2dgqA13 SER 36 HB2 -0.00 -0.02 -0.12 -0.04 3.95 3.77 2dgqA13 SER 36 HB3 -0.01 -0.00 -0.07 -0.04 3.93 3.81 2dgqA13 GLY 37 H -0.00 0.14 0.02 -0.55 8.43 8.04 2dgqA13 GLY 37 HA2 -0.01 0.22 0.97 -0.51 4.01 4.69 2dgqA13 GLY 37 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.83 2dgqA13 VAL 38 H -0.01 0.12 0.17 -0.55 8.24 7.98 2dgqA13 VAL 38 HA -0.04 0.27 0.96 -0.75 4.13 4.57 2dgqA13 VAL 38 HB -0.01 0.09 0.00 -0.04 2.12 2.16 2dgqA13 VAL 38 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 2dgqA13 VAL 38 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.87 2dgqA13 PRO 39 HA -0.19 0.05 0.48 -0.51 4.44 4.27 2dgqA13 PRO 39 HB2 -1.08 0.02 0.07 -0.04 2.28 1.25 2dgqA13 PRO 39 HB3 -0.43 0.12 0.15 -0.04 2.02 1.81 2dgqA13 PRO 39 HG2 -0.18 -0.01 0.17 -0.04 2.03 1.98 2dgqA13 PRO 39 HG3 -0.20 0.05 0.12 -0.04 2.03 1.96 2dgqA13 PRO 39 HD2 -0.07 0.06 0.23 -0.04 3.68 3.86 2dgqA13 PRO 39 HD3 -0.10 0.19 0.20 -0.04 3.65 3.90 2dgqA13 MET 40 H 0.07 0.21 0.28 -0.55 8.47 8.49 2dgqA13 MET 40 HA 0.28 0.14 0.97 -0.75 4.52 5.16 2dgqA13 MET 40 HB2 0.10 0.04 0.05 -0.04 2.15 2.30 2dgqA13 MET 40 HB3 0.08 0.01 -0.04 -0.04 2.03 2.04 2dgqA13 MET 40 HG2 0.07 0.07 0.18 -0.04 2.63 2.91 2dgqA13 MET 40 HG3 0.11 -0.03 0.12 -0.04 2.56 2.72 2dgqA13 MET 40 HE3 0.04 -0.01 0.03 -0.04 2.10 2.12 2dgqA13 LYS 41 H 0.18 0.13 0.12 -0.55 8.42 8.30 2dgqA13 LYS 41 HA -0.02 0.23 0.99 -0.75 4.32 4.77 2dgqA13 LYS 41 HB2 -0.45 -0.01 0.16 -0.04 1.87 1.53 2dgqA13 LYS 41 HB3 -1.56 -0.02 -0.09 -0.04 1.79 0.09 2dgqA13 LYS 41 HG2 -0.15 0.09 -0.34 -0.04 1.46 1.03 2dgqA13 LYS 41 HG3 -0.34 0.00 -0.06 -0.04 1.46 1.02 2dgqA13 LYS 41 HD2 -0.08 0.02 -0.02 -0.04 1.69 1.57 2dgqA13 LYS 41 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 2dgqA13 LYS 41 HE2 -0.10 0.00 -0.06 -0.04 2.99 2.79 2dgqA13 LYS 41 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 2dgqA13 ASP 42 H -0.12 0.20 0.23 -0.55 8.40 8.16 2dgqA13 ASP 42 HA 0.00 0.21 0.91 -0.75 4.63 5.00 2dgqA13 ASP 42 HB2 -0.09 0.02 0.10 -0.04 2.71 2.70 2dgqA13 ASP 42 HB3 -0.13 -0.17 0.05 -0.04 2.70 2.40 2dgqA13 HIS 43 H 0.08 0.16 0.17 -0.55 8.41 8.28 2dgqA13 HIS 43 HA -0.04 0.15 0.47 -0.75 4.63 4.46 2dgqA13 HIS 43 HB2 -0.02 0.05 0.10 -0.04 3.26 3.35 2dgqA13 HIS 43 HB3 -0.02 0.02 0.15 -0.04 3.20 3.31 2dgqA13 HIS 43 HD2 -0.02 0.03 -0.20 -0.04 6.97 6.74 2dgqA13 HIS 43 HE1 -0.01 0.02 0.03 -0.04 7.75 7.75 2dgqA13 ASP 44 H -0.79 0.00 -0.13 -0.55 8.40 6.93 2dgqA13 ASP 44 HA -0.19 0.27 0.85 -0.75 4.63 4.81 2dgqA13 ASP 44 HB2 -0.81 -0.03 0.04 -0.04 2.71 1.87 2dgqA13 ASP 44 HB3 -0.35 -0.05 0.14 -0.04 2.70 2.40 2dgqA13 ALA 45 H -0.15 0.28 -0.63 -0.55 8.40 7.35 2dgqA13 ALA 45 HA -0.10 -0.03 0.38 -0.75 4.34 3.85 2dgqA13 ALA 45 HB3 -0.12 0.10 0.03 -0.04 1.41 1.38 2dgqA13 ILE 46 H -0.05 0.19 0.14 -0.55 8.25 7.98 2dgqA13 ILE 46 HA -0.05 0.23 0.79 -0.75 4.18 4.39 2dgqA13 ILE 46 HB -0.02 -0.08 -0.04 -0.04 1.89 1.71 2dgqA13 ILE 46 HG12 -0.04 0.10 -0.12 -0.04 1.49 1.38 2dgqA13 ILE 46 HG13 -0.05 -0.14 -0.58 -0.04 1.21 0.39 2dgqA13 ILE 46 HG23 -0.02 0.07 0.02 -0.04 0.93 0.96 2dgqA13 ILE 46 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 2dgqA13 LYS 47 H -0.04 0.40 0.16 -0.55 8.42 8.39 2dgqA13 LYS 47 HA -0.03 0.16 1.01 -0.75 4.32 4.70 2dgqA13 LYS 47 HB2 -0.10 0.03 -0.00 -0.04 1.87 1.75 2dgqA13 LYS 47 HB3 -0.08 -0.18 0.18 -0.04 1.79 1.67 2dgqA13 LYS 47 HG2 -0.27 -0.04 -0.07 -0.04 1.46 1.04 2dgqA13 LYS 47 HG3 -0.01 0.13 -0.26 -0.04 1.46 1.28 2dgqA13 LYS 47 HD2 -0.06 0.09 -0.13 -0.04 1.69 1.55 2dgqA13 LYS 47 HD3 -0.13 -0.02 -0.07 -0.04 1.68 1.42 2dgqA13 LYS 47 HE2 -0.41 -0.01 -0.08 -0.04 2.99 2.45 2dgqA13 LYS 47 HE3 -0.55 -0.03 -0.08 -0.04 2.99 2.29 2dgqA13 LEU 48 H 0.01 0.55 0.38 -0.55 8.37 8.76 2dgqA13 LEU 48 HA 0.08 0.15 0.79 -0.75 4.35 4.62 2dgqA13 LEU 48 HB2 -0.06 0.10 0.13 -0.04 1.64 1.77 2dgqA13 LEU 48 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.49 2dgqA13 LEU 48 HG 0.08 -0.04 -0.18 -0.04 1.64 1.46 2dgqA13 LEU 48 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 2dgqA13 LEU 48 HD23 0.03 0.02 -0.30 -0.04 0.89 0.59 2dgqA13 PHE 49 H 0.21 0.75 0.44 -0.55 8.34 9.18 2dgqA13 PHE 49 HA 0.16 0.14 1.18 -0.75 4.62 5.34 2dgqA13 PHE 49 HB2 0.45 -0.02 0.03 -0.04 3.15 3.56 2dgqA13 PHE 49 HB3 0.14 0.07 0.23 -0.04 3.06 3.45 2dgqA13 PHE 49 HD2 -0.25 -0.02 -0.05 -0.04 7.28 6.91 2dgqA13 PHE 49 HE2 -0.15 -0.03 -0.09 -0.04 7.38 7.07 2dgqA13 PHE 49 HZ -0.05 0.02 -0.09 -0.04 7.32 7.16 2dgqA13 VAL 50 H -0.27 0.57 0.40 -0.55 8.24 8.39 2dgqA13 VAL 50 HA -0.29 0.45 1.15 -0.75 4.13 4.69 2dgqA13 VAL 50 HB -0.07 -0.07 0.16 -0.04 2.12 2.10 2dgqA13 VAL 50 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 2dgqA13 VAL 50 HG23 0.08 -0.02 -0.11 -0.04 0.95 0.86 2dgqA13 GLY 51 H -0.31 0.53 0.30 -0.55 8.43 8.40 2dgqA13 GLY 51 HA2 -0.26 0.22 1.09 -0.51 4.01 4.54 2dgqA13 GLY 51 HA3 -0.25 0.03 0.42 -0.51 4.01 3.70 2dgqA13 GLN 52 H -0.10 0.04 -0.10 -0.55 8.47 7.76 2dgqA13 GLN 52 HA -0.04 0.29 0.82 -0.75 4.36 4.68 2dgqA13 GLN 52 HB2 -0.05 -0.26 0.23 -0.04 2.15 2.03 2dgqA13 GLN 52 HB3 -0.04 0.17 0.23 -0.04 2.02 2.33 2dgqA13 GLN 52 HG2 -0.06 -0.07 -0.27 -0.04 2.40 1.96 2dgqA13 GLN 52 HG3 -0.06 0.09 0.15 -0.04 2.39 2.53 2dgqA13 GLN 52 HE21 -0.04 0.37 -0.03 -0.04 6.97 7.23 2dgqA13 GLN 52 HE22 -0.03 -0.16 -0.02 -0.04 7.69 7.44 2dgqA13 ILE 53 H -0.02 0.31 -0.25 -0.55 8.25 7.74 2dgqA13 ILE 53 HA -0.04 0.20 0.82 -0.75 4.18 4.41 2dgqA13 ILE 53 HB 0.14 -0.09 -0.17 -0.04 1.89 1.73 2dgqA13 ILE 53 HG12 0.04 0.05 -0.19 -0.04 1.49 1.35 2dgqA13 ILE 53 HG13 0.00 -0.19 -0.32 -0.04 1.21 0.66 2dgqA13 ILE 53 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2dgqA13 ILE 53 HD13 0.07 -0.04 -0.21 -0.04 0.88 0.66 2dgqA13 PRO 54 HA -0.10 0.12 0.33 -0.51 4.44 4.28 2dgqA13 PRO 54 HB2 -0.09 0.05 -0.02 -0.04 2.28 2.17 2dgqA13 PRO 54 HB3 -0.06 0.10 -0.04 -0.04 2.02 1.98 2dgqA13 PRO 54 HG2 -0.09 -0.08 -0.14 -0.04 2.03 1.69 2dgqA13 PRO 54 HG3 -0.06 0.14 -0.17 -0.04 2.03 1.90 2dgqA13 PRO 54 HD2 -0.07 -0.01 0.14 -0.04 3.68 3.70 2dgqA13 PRO 54 HD3 -0.06 0.31 0.03 -0.04 3.65 3.89 2dgqA13 ARG 55 H -0.12 0.18 0.12 -0.55 8.46 8.09 2dgqA13 ARG 55 HA -0.36 0.10 0.80 -0.75 4.34 4.13 2dgqA13 ARG 55 HB2 -0.07 0.09 0.09 -0.04 1.90 1.97 2dgqA13 ARG 55 HB3 -0.06 0.00 0.17 -0.04 1.80 1.88 2dgqA13 ARG 55 HG2 -0.03 -0.01 -0.05 -0.04 1.67 1.54 2dgqA13 ARG 55 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 2dgqA13 ARG 55 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 2dgqA13 ARG 55 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2dgqA13 GLY 56 H -0.15 0.23 0.15 -0.55 8.43 8.11 2dgqA13 GLY 56 HA2 -0.03 0.00 0.33 -0.51 4.01 3.80 2dgqA13 GLY 56 HA3 -0.05 0.20 0.69 -0.51 4.01 4.33 2dgqA13 LEU 57 H -0.11 0.18 -0.05 -0.55 8.37 7.84 2dgqA13 LEU 57 HA -0.01 0.18 0.80 -0.75 4.35 4.57 2dgqA13 LEU 57 HB2 -0.04 0.04 -0.06 -0.04 1.64 1.53 2dgqA13 LEU 57 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 2dgqA13 LEU 57 HG -0.06 -0.03 -0.18 -0.04 1.64 1.34 2dgqA13 LEU 57 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 2dgqA13 LEU 57 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.77 2dgqA13 ASP 58 H 0.02 0.14 0.17 -0.55 8.40 8.18 2dgqA13 ASP 58 HA 0.10 0.29 0.77 -0.75 4.63 5.04 2dgqA13 ASP 58 HB2 0.03 -0.12 0.05 -0.04 2.71 2.64 2dgqA13 ASP 58 HB3 0.05 0.00 0.17 -0.04 2.70 2.89 2dgqA13 GLU 59 H 0.06 0.27 0.15 -0.55 8.60 8.53 2dgqA13 GLU 59 HA 0.09 0.08 0.37 -0.75 4.29 4.07 2dgqA13 GLU 59 HB2 0.04 0.07 0.03 -0.04 2.09 2.19 2dgqA13 GLU 59 HB3 0.07 0.05 0.04 -0.04 1.99 2.10 2dgqA13 GLU 59 HG2 0.05 0.10 -0.13 -0.04 2.34 2.31 2dgqA13 GLU 59 HG3 0.06 -0.02 -0.04 -0.04 2.34 2.31 2dgqA13 GLN 60 H 0.03 0.05 -0.45 -0.55 8.47 7.56 2dgqA13 GLN 60 HA 0.03 0.15 0.47 -0.75 4.36 4.26 2dgqA13 GLN 60 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.10 2dgqA13 GLN 60 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 2dgqA13 GLN 60 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 2dgqA13 GLN 60 HG3 0.02 -0.07 0.01 -0.04 2.39 2.31 2dgqA13 GLN 60 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 2dgqA13 GLN 60 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 2dgqA13 ASP 61 H 0.02 0.41 -0.33 -0.55 8.40 7.95 2dgqA13 ASP 61 HA -0.01 0.24 0.83 -0.75 4.63 4.94 2dgqA13 ASP 61 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 2dgqA13 ASP 61 HB3 -0.03 0.06 0.05 -0.04 2.70 2.74 2dgqA13 LEU 62 H 0.02 0.11 -0.07 -0.55 8.37 7.88 2dgqA13 LEU 62 HA -0.21 0.16 0.66 -0.75 4.35 4.22 2dgqA13 LEU 62 HB2 0.12 -0.03 0.05 -0.04 1.64 1.74 2dgqA13 LEU 62 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 2dgqA13 LEU 62 HG 0.01 0.03 -0.17 -0.04 1.64 1.46 2dgqA13 LEU 62 HD13 0.17 -0.01 -0.19 -0.04 0.93 0.86 2dgqA13 LEU 62 HD23 -0.14 0.03 -0.09 -0.04 0.89 0.64 2dgqA13 LYS 63 H 0.06 0.41 -0.02 -0.55 8.42 8.31 2dgqA13 LYS 63 HA 0.21 -0.04 0.31 -0.75 4.32 4.04 2dgqA13 LYS 63 HB2 0.07 0.26 0.19 -0.04 1.87 2.34 2dgqA13 LYS 63 HB3 0.05 0.08 -0.04 -0.04 1.79 1.84 2dgqA13 LYS 63 HG2 0.08 0.02 -0.06 -0.04 1.46 1.45 2dgqA13 LYS 63 HG3 0.09 -0.09 0.02 -0.04 1.46 1.44 2dgqA13 LYS 63 HD2 0.04 0.04 -0.03 -0.04 1.69 1.69 2dgqA13 LYS 63 HD3 0.04 0.02 -0.04 -0.04 1.68 1.65 2dgqA13 LYS 63 HE2 0.05 0.07 -0.05 -0.04 2.99 3.02 2dgqA13 LYS 63 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2dgqA13 PRO 64 HA 0.01 0.08 0.25 -0.51 4.44 4.27 2dgqA13 PRO 64 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.19 2dgqA13 PRO 64 HB3 -0.02 0.04 -0.00 -0.04 2.02 2.00 2dgqA13 PRO 64 HG2 -0.02 0.11 -0.03 -0.04 2.03 2.05 2dgqA13 PRO 64 HG3 -0.00 0.06 0.00 -0.04 2.03 2.06 2dgqA13 PRO 64 HD2 -0.02 -0.11 -1.25 -0.04 3.68 2.26 2dgqA13 PRO 64 HD3 0.02 0.15 -0.20 -0.04 3.65 3.57 2dgqA13 LEU 65 H -0.11 0.23 -0.28 -0.55 8.37 7.66 2dgqA13 LEU 65 HA -0.03 0.10 0.41 -0.75 4.35 4.08 2dgqA13 LEU 65 HB2 -0.38 0.06 0.15 -0.04 1.64 1.43 2dgqA13 LEU 65 HB3 -0.09 -0.01 -0.04 -0.04 1.64 1.47 2dgqA13 LEU 65 HG -0.10 0.04 0.04 -0.04 1.64 1.57 2dgqA13 LEU 65 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 2dgqA13 LEU 65 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 2dgqA13 PHE 66 H -0.22 0.56 -0.03 -0.55 8.34 8.10 2dgqA13 PHE 66 HA 0.38 0.00 0.36 -0.75 4.62 4.61 2dgqA13 PHE 66 HB2 0.06 0.07 0.03 -0.04 3.15 3.26 2dgqA13 PHE 66 HB3 0.03 -0.08 0.00 -0.04 3.06 2.97 2dgqA13 PHE 66 HD2 0.09 -0.02 -0.18 -0.04 7.28 7.13 2dgqA13 PHE 66 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.20 2dgqA13 PHE 66 HZ -0.00 -0.02 -0.11 -0.04 7.32 7.14 2dgqA13 GLU 67 H 0.18 0.50 -0.60 -0.55 8.60 8.13 2dgqA13 GLU 67 HA 0.21 0.19 0.62 -0.75 4.29 4.56 2dgqA13 GLU 67 HB2 0.08 0.15 0.05 -0.04 2.09 2.34 2dgqA13 GLU 67 HB3 0.07 -0.05 0.06 -0.04 1.99 2.03 2dgqA13 GLU 67 HG2 0.12 -0.11 0.06 -0.04 2.34 2.37 2dgqA13 GLU 67 HG3 0.11 0.00 -0.05 -0.04 2.34 2.36 2dgqA13 GLU 68 H 0.15 0.51 -0.51 -0.55 8.60 8.20 2dgqA13 GLU 68 HA -0.08 0.09 0.60 -0.75 4.29 4.14 2dgqA13 GLU 68 HB2 -0.11 0.03 0.15 -0.04 2.09 2.12 2dgqA13 GLU 68 HB3 -0.43 0.06 0.09 -0.04 1.99 1.67 2dgqA13 GLU 68 HG2 -0.33 -0.04 0.01 -0.04 2.34 1.93 2dgqA13 GLU 68 HG3 -0.34 -0.02 0.12 -0.04 2.34 2.06 2dgqA13 PHE 69 H 0.28 0.19 -0.29 -0.55 8.34 7.97 2dgqA13 PHE 69 HA 0.02 0.19 0.87 -0.75 4.62 4.94 2dgqA13 PHE 69 HB2 0.05 0.03 0.15 -0.04 3.15 3.33 2dgqA13 PHE 69 HB3 -0.07 -0.10 0.02 -0.04 3.06 2.87 2dgqA13 PHE 69 HD2 0.10 0.01 -0.07 -0.04 7.28 7.28 2dgqA13 PHE 69 HE2 0.05 0.00 -0.15 -0.04 7.38 7.24 2dgqA13 PHE 69 HZ 0.04 0.08 -0.18 -0.04 7.32 7.22 2dgqA13 GLY 70 H 0.36 0.38 0.17 -0.55 8.43 8.80 2dgqA13 GLY 70 HA2 0.11 0.19 0.64 -0.51 4.01 4.44 2dgqA13 GLY 70 HA3 0.07 -0.12 0.25 -0.51 4.01 3.70 2dgqA13 ARG 71 H 0.15 0.08 0.11 -0.55 8.46 8.25 2dgqA13 ARG 71 HA 0.15 0.15 0.63 -0.75 4.34 4.51 2dgqA13 ARG 71 HB2 0.09 0.01 0.12 -0.04 1.90 2.08 2dgqA13 ARG 71 HB3 0.11 -0.09 0.17 -0.04 1.80 1.95 2dgqA13 ARG 71 HG2 0.07 0.12 -0.04 -0.04 1.67 1.78 2dgqA13 ARG 71 HG3 0.06 0.04 0.02 -0.04 1.67 1.76 2dgqA13 ARG 71 HD2 0.07 -0.08 -0.00 -0.04 3.22 3.17 2dgqA13 ARG 71 HD3 0.04 0.04 -0.02 -0.04 3.22 3.23 2dgqA13 ILE 72 H 0.13 0.21 0.18 -0.55 8.25 8.22 2dgqA13 ILE 72 HA -0.09 0.02 0.44 -0.75 4.18 3.79 2dgqA13 ILE 72 HB 0.02 0.02 0.01 -0.04 1.89 1.89 2dgqA13 ILE 72 HG12 -0.17 -0.03 -0.07 -0.04 1.49 1.17 2dgqA13 ILE 72 HG13 0.11 0.15 -0.02 -0.04 1.21 1.40 2dgqA13 ILE 72 HG23 -0.11 -0.05 -0.07 -0.04 0.93 0.66 2dgqA13 ILE 72 HD13 0.15 0.02 -0.04 -0.04 0.88 0.96 2dgqA13 TYR 73 H 0.05 0.67 0.35 -0.55 8.29 8.82 2dgqA13 TYR 73 HA 0.00 0.19 0.76 -0.75 4.56 4.75 2dgqA13 TYR 73 HB2 0.02 -0.01 -0.19 -0.04 3.06 2.83 2dgqA13 TYR 73 HB3 -0.02 -0.04 -0.38 -0.04 2.98 2.50 2dgqA13 TYR 73 HD2 -0.01 0.13 -0.59 -0.04 7.15 6.64 2dgqA13 TYR 73 HE2 -0.00 -0.08 -0.36 -0.04 6.85 6.37 2dgqA13 GLU 74 H 0.07 0.22 0.11 -0.55 8.60 8.45 2dgqA13 GLU 74 HA -0.02 0.08 0.46 -0.75 4.29 4.06 2dgqA13 GLU 74 HB2 0.13 0.18 -0.26 -0.04 2.09 2.11 2dgqA13 GLU 74 HB3 0.20 -0.07 -0.04 -0.04 1.99 2.03 2dgqA13 GLU 74 HG2 0.05 -0.02 -0.25 -0.04 2.34 2.08 2dgqA13 GLU 74 HG3 0.00 0.03 0.04 -0.04 2.34 2.38 2dgqA13 LEU 75 H 0.00 0.23 0.13 -0.55 8.37 8.19 2dgqA13 LEU 75 HA -0.00 0.32 1.16 -0.75 4.35 5.07 2dgqA13 LEU 75 HB2 -0.02 -0.03 -0.03 -0.04 1.64 1.52 2dgqA13 LEU 75 HB3 0.03 -0.00 0.09 -0.04 1.64 1.72 2dgqA13 LEU 75 HG 0.07 -0.06 -0.21 -0.04 1.64 1.39 2dgqA13 LEU 75 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2dgqA13 LEU 75 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.98 2dgqA13 THR 76 H 0.06 0.65 0.31 -0.55 8.28 8.76 2dgqA13 THR 76 HA 0.04 0.10 0.80 -0.75 4.39 4.58 2dgqA13 THR 76 HB 0.12 0.00 0.02 -0.04 4.32 4.42 2dgqA13 THR 76 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.14 2dgqA13 VAL 77 H 0.01 0.19 0.19 -0.55 8.24 8.08 2dgqA13 VAL 77 HA -0.04 0.09 1.10 -0.75 4.13 4.52 2dgqA13 VAL 77 HB -0.05 -0.02 0.15 -0.04 2.12 2.15 2dgqA13 VAL 77 HG13 -0.30 0.06 0.00 -0.04 0.97 0.69 2dgqA13 VAL 77 HG23 0.05 -0.05 -0.10 -0.04 0.95 0.82 2dgqA13 LEU 78 H -0.13 0.42 0.34 -0.55 8.37 8.46 2dgqA13 LEU 78 HA -0.05 0.12 0.67 -0.75 4.35 4.34 2dgqA13 LEU 78 HB2 -0.11 0.01 0.04 -0.04 1.64 1.54 2dgqA13 LEU 78 HB3 -0.06 0.02 -0.05 -0.04 1.64 1.50 2dgqA13 LEU 78 HG -0.14 -0.07 -0.11 -0.04 1.64 1.28 2dgqA13 LEU 78 HD13 -0.57 0.00 -0.12 -0.04 0.93 0.20 2dgqA13 LEU 78 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 2dgqA13 LYS 79 H -0.05 0.28 0.20 -0.55 8.42 8.29 2dgqA13 LYS 79 HA -0.09 -0.08 0.83 -0.75 4.32 4.23 2dgqA13 LYS 79 HB2 -0.04 0.08 0.00 -0.04 1.87 1.87 2dgqA13 LYS 79 HB3 -0.04 -0.00 -0.22 -0.04 1.79 1.49 2dgqA13 LYS 79 HG2 -0.21 -0.05 -0.17 -0.04 1.46 0.98 2dgqA13 LYS 79 HG3 -0.14 -0.01 -0.71 -0.04 1.46 0.56 2dgqA13 LYS 79 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 2dgqA13 LYS 79 HD3 -0.03 0.05 -0.07 -0.04 1.68 1.60 2dgqA13 LYS 79 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2dgqA13 LYS 79 HE3 -0.08 0.01 -0.08 -0.04 2.99 2.79 2dgqA13 ASP 80 H -0.01 0.25 0.09 -0.55 8.40 8.18 2dgqA13 ASP 80 HA -0.00 0.10 0.37 -0.75 4.63 4.35 2dgqA13 ASP 80 HB2 0.01 -0.04 0.21 -0.04 2.71 2.85 2dgqA13 ASP 80 HB3 0.00 -0.35 0.20 -0.04 2.70 2.51 2dgqA13 ARG 81 H 0.00 0.08 0.24 -0.55 8.46 8.23 2dgqA13 ARG 81 HA 0.00 0.31 0.90 -0.75 4.34 4.79 2dgqA13 ARG 81 HB2 0.00 0.05 0.14 -0.04 1.90 2.06 2dgqA13 ARG 81 HB3 0.00 0.06 0.03 -0.04 1.80 1.85 2dgqA13 ARG 81 HG2 0.00 0.01 -0.19 -0.04 1.67 1.45 2dgqA13 ARG 81 HG3 0.00 0.05 -0.02 -0.04 1.67 1.66 2dgqA13 ARG 81 HD2 0.00 0.05 0.03 -0.04 3.22 3.26 2dgqA13 ARG 81 HD3 0.00 -0.14 0.11 -0.04 3.22 3.16 2dgqA13 LEU 82 H 0.00 -0.19 0.12 -0.55 8.37 7.76 2dgqA13 LEU 82 HA 0.00 0.29 0.86 -0.75 4.35 4.75 2dgqA13 LEU 82 HB2 0.01 -0.13 0.17 -0.04 1.64 1.65 2dgqA13 LEU 82 HB3 0.00 0.08 -0.01 -0.04 1.64 1.67 2dgqA13 LEU 82 HG 0.00 -0.04 -0.08 -0.04 1.64 1.48 2dgqA13 LEU 82 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2dgqA13 LEU 82 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 2dgqA13 THR 83 H 0.01 -0.17 0.10 -0.55 8.28 7.67 2dgqA13 THR 83 HA 0.01 0.30 0.82 -0.75 4.39 4.76 2dgqA13 THR 83 HB 0.01 0.08 0.00 -0.04 4.32 4.37 2dgqA13 THR 83 HG23 0.01 0.02 -0.08 -0.04 1.22 1.12 2dgqA13 GLY 84 H 0.01 -0.21 -0.13 -0.55 8.43 7.54 2dgqA13 GLY 84 HA2 0.00 0.24 0.10 -0.51 4.01 3.84 2dgqA13 GLY 84 HA3 0.01 0.19 0.40 -0.51 4.01 4.10 2dgqA13 LEU 85 H 0.01 -0.09 -0.13 -0.55 8.37 7.61 2dgqA13 LEU 85 HA 0.04 0.19 0.73 -0.75 4.35 4.56 2dgqA13 LEU 85 HB2 0.03 -0.05 0.02 -0.04 1.64 1.59 2dgqA13 LEU 85 HB3 0.04 0.10 -0.04 -0.04 1.64 1.69 2dgqA13 LEU 85 HG 0.02 -0.09 -0.31 -0.04 1.64 1.22 2dgqA13 LEU 85 HD13 0.01 0.00 -0.04 -0.04 0.93 0.87 2dgqA13 LEU 85 HD23 0.02 0.04 -0.08 -0.04 0.89 0.82 2dgqA13 HIS 86 H 0.12 0.19 0.12 -0.55 8.41 8.29 2dgqA13 HIS 86 HA 0.00 0.00 0.39 -0.75 4.63 4.27 2dgqA13 HIS 86 HB2 -0.00 0.01 0.17 -0.04 3.26 3.40 2dgqA13 HIS 86 HB3 -0.00 0.00 0.14 -0.04 3.20 3.30 2dgqA13 HIS 86 HD2 0.00 0.01 0.08 -0.04 6.97 7.02 2dgqA13 HIS 86 HE1 -0.02 -0.11 -0.02 -0.04 7.75 7.56 2dgqA13 LYS 87 H -0.05 0.06 0.38 -0.55 8.42 8.26 2dgqA13 LYS 87 HA 0.06 0.05 0.45 -0.75 4.32 4.12 2dgqA13 LYS 87 HB2 -0.01 0.01 0.09 -0.04 1.87 1.91 2dgqA13 LYS 87 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 2dgqA13 LYS 87 HG2 0.01 0.01 0.11 -0.04 1.46 1.55 2dgqA13 LYS 87 HG3 -0.02 -0.21 0.12 -0.04 1.46 1.30 2dgqA13 LYS 87 HD2 0.00 0.07 -0.08 -0.04 1.69 1.64 2dgqA13 LYS 87 HD3 -0.00 -0.08 -0.17 -0.04 1.68 1.38 2dgqA13 LYS 87 HE2 -0.03 -0.01 -0.46 -0.04 2.99 2.44 2dgqA13 LYS 87 HE3 -0.04 0.11 -0.38 -0.04 2.99 2.64 2dgqA13 GLY 88 H 0.12 -0.02 0.02 -0.55 8.43 8.01 2dgqA13 GLY 88 HA2 0.25 0.32 0.27 -0.51 4.01 4.34 2dgqA13 GLY 88 HA3 0.09 0.20 0.93 -0.51 4.01 4.73 2dgqA13 CYS 89 H 0.06 0.12 0.28 -0.55 8.50 8.41 2dgqA13 CYS 89 HA -0.07 0.10 0.61 -0.75 4.58 4.47 2dgqA13 CYS 89 HB2 0.05 -0.02 0.12 -0.04 2.97 3.08 2dgqA13 CYS 89 HB3 -0.02 0.13 0.20 -0.04 2.97 3.24 2dgqA13 ALA 90 H -0.19 0.62 0.40 -0.55 8.40 8.68 2dgqA13 ALA 90 HA -0.12 -0.07 0.86 -0.75 4.34 4.26 2dgqA13 ALA 90 HB3 0.02 0.04 -0.07 -0.04 1.41 1.37 2dgqA13 PHE 91 H 0.05 0.58 0.38 -0.55 8.34 8.79 2dgqA13 PHE 91 HA 0.10 0.15 1.02 -0.75 4.62 5.13 2dgqA13 PHE 91 HB2 0.03 -0.02 0.19 -0.04 3.15 3.32 2dgqA13 PHE 91 HB3 0.02 0.04 0.00 -0.04 3.06 3.08 2dgqA13 PHE 91 HD2 0.11 0.06 0.01 -0.04 7.28 7.42 2dgqA13 PHE 91 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.21 2dgqA13 PHE 91 HZ -0.19 0.02 -0.06 -0.04 7.32 7.05 2dgqA13 LEU 92 H 0.09 0.74 0.44 -0.55 8.37 9.10 2dgqA13 LEU 92 HA -0.16 0.12 1.07 -0.75 4.35 4.64 2dgqA13 LEU 92 HB2 -0.62 -0.03 -0.05 -0.04 1.64 0.90 2dgqA13 LEU 92 HB3 -0.37 0.01 0.07 -0.04 1.64 1.30 2dgqA13 LEU 92 HG -0.67 -0.04 -0.43 -0.04 1.64 0.46 2dgqA13 LEU 92 HD13 -0.65 -0.01 -0.06 -0.04 0.93 0.18 2dgqA13 LEU 92 HD23 -1.25 0.00 -0.12 -0.04 0.89 -0.52 2dgqA13 THR 93 H -0.16 0.36 0.28 -0.55 8.28 8.21 2dgqA13 THR 93 HA -0.08 0.16 1.10 -0.75 4.39 4.82 2dgqA13 THR 93 HB 0.10 -0.10 0.15 -0.04 4.32 4.43 2dgqA13 THR 93 HG23 -0.12 0.02 -0.11 -0.04 1.22 0.97 2dgqA13 TYR 94 H 0.04 0.33 0.21 -0.55 8.29 8.32 2dgqA13 TYR 94 HA 0.04 0.10 0.93 -0.75 4.56 4.88 2dgqA13 TYR 94 HB2 -0.04 0.03 0.07 -0.04 3.06 3.09 2dgqA13 TYR 94 HB3 0.00 0.03 -0.07 -0.04 2.98 2.90 2dgqA13 TYR 94 HD2 -0.01 -0.01 -0.24 -0.04 7.15 6.86 2dgqA13 TYR 94 HE2 0.02 0.14 -0.13 -0.04 6.85 6.84 2dgqA13 CYS 95 H 0.25 0.42 0.17 -0.55 8.50 8.79 2dgqA13 CYS 95 HA 0.11 0.04 0.44 -0.75 4.58 4.42 2dgqA13 CYS 95 HB2 0.14 0.10 0.12 -0.04 2.97 3.28 2dgqA13 CYS 95 HB3 0.21 0.09 0.11 -0.04 2.97 3.34 2dgqA13 ALA 96 H 0.11 0.07 -0.12 -0.55 8.40 7.90 2dgqA13 ALA 96 HA -0.00 0.21 0.87 -0.75 4.34 4.67 2dgqA13 ALA 96 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2dgqA13 ARG 97 H -0.04 0.17 0.10 -0.55 8.46 8.14 2dgqA13 ARG 97 HA -0.04 0.13 0.45 -0.75 4.34 4.13 2dgqA13 ARG 97 HB2 -0.07 0.18 0.07 -0.04 1.90 2.03 2dgqA13 ARG 97 HB3 -0.05 -0.08 0.16 -0.04 1.80 1.79 2dgqA13 ARG 97 HG2 -0.05 -0.04 -0.34 -0.04 1.67 1.21 2dgqA13 ARG 97 HG3 -0.05 0.03 -0.06 -0.04 1.67 1.55 2dgqA13 ARG 97 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.08 2dgqA13 ARG 97 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.07 2dgqA13 ASP 98 H -0.04 0.13 0.01 -0.55 8.40 7.95 2dgqA13 ASP 98 HA -0.05 0.10 0.31 -0.75 4.63 4.24 2dgqA13 ASP 98 HB2 -0.03 -0.07 0.07 -0.04 2.71 2.64 2dgqA13 ASP 98 HB3 -0.03 0.10 -0.06 -0.04 2.70 2.67 2dgqA13 SER 99 H -0.08 0.05 -0.35 -0.55 8.46 7.53 2dgqA13 SER 99 HA -0.18 0.10 0.19 -0.75 4.49 3.84 2dgqA13 SER 99 HB2 -0.20 0.08 -0.09 -0.04 3.95 3.70 2dgqA13 SER 99 HB3 -0.49 0.02 -0.11 -0.04 3.93 3.31 2dgqA13 ALA 100 H -0.19 0.36 -0.67 -0.55 8.40 7.35 2dgqA13 ALA 100 HA -0.25 0.00 0.41 -0.75 4.34 3.75 2dgqA13 ALA 100 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 2dgqA13 LEU 101 H -0.10 0.39 0.05 -0.55 8.37 8.17 2dgqA13 LEU 101 HA -0.07 0.03 0.34 -0.75 4.35 3.90 2dgqA13 LEU 101 HB2 -0.06 0.01 0.07 -0.04 1.64 1.63 2dgqA13 LEU 101 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.55 2dgqA13 LEU 101 HG -0.05 0.05 -0.06 -0.04 1.64 1.54 2dgqA13 LEU 101 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2dgqA13 LEU 101 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 2dgqA13 LYS 102 H -0.12 0.65 -0.22 -0.55 8.42 8.18 2dgqA13 LYS 102 HA -0.04 0.06 0.29 -0.75 4.32 3.87 2dgqA13 LYS 102 HB2 -0.07 0.00 0.03 -0.04 1.87 1.79 2dgqA13 LYS 102 HB3 0.08 0.05 -0.07 -0.04 1.79 1.81 2dgqA13 LYS 102 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 2dgqA13 LYS 102 HG3 -0.05 0.08 -0.21 -0.04 1.46 1.24 2dgqA13 LYS 102 HD2 -0.00 -0.09 -0.15 -0.04 1.69 1.41 2dgqA13 LYS 102 HD3 0.03 0.06 -0.11 -0.04 1.68 1.62 2dgqA13 LYS 102 HE2 0.09 0.07 -0.05 -0.04 2.99 3.05 2dgqA13 LYS 102 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.89 2dgqA13 ALA 103 H -0.36 0.43 -0.07 -0.55 8.40 7.86 2dgqA13 ALA 103 HA -1.95 0.05 0.28 -0.75 4.34 1.98 2dgqA13 ALA 103 HB3 -0.52 0.06 0.06 -0.04 1.41 0.96 2dgqA13 GLN 104 H -0.18 0.64 -0.37 -0.55 8.47 8.01 2dgqA13 GLN 104 HA -0.02 -0.07 0.38 -0.75 4.36 3.90 2dgqA13 GLN 104 HB2 -0.03 -0.06 -0.02 -0.04 2.15 2.00 2dgqA13 GLN 104 HB3 -0.07 0.06 0.16 -0.04 2.02 2.12 2dgqA13 GLN 104 HG2 -0.07 0.06 -0.22 -0.04 2.40 2.13 2dgqA13 GLN 104 HG3 -0.04 -0.08 -0.17 -0.04 2.39 2.06 2dgqA13 GLN 104 HE21 -0.03 -0.04 -0.19 -0.04 6.97 6.67 2dgqA13 GLN 104 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.52 2dgqA13 SER 105 H -0.08 0.77 0.03 -0.55 8.46 8.63 2dgqA13 SER 105 HA 0.01 0.08 0.55 -0.75 4.49 4.38 2dgqA13 SER 105 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.92 2dgqA13 SER 105 HB3 -0.03 0.08 0.10 -0.04 3.93 4.04 2dgqA13 ALA 106 H -0.12 0.25 -0.56 -0.55 8.40 7.42 2dgqA13 ALA 106 HA 0.06 0.12 0.68 -0.75 4.34 4.45 2dgqA13 ALA 106 HB3 0.03 -0.05 -0.06 -0.04 1.41 1.29 2dgqA13 LEU 107 H -0.07 0.33 -0.15 -0.55 8.37 7.93 2dgqA13 LEU 107 HA 0.07 0.06 0.87 -0.75 4.35 4.59 2dgqA13 LEU 107 HB2 0.01 0.14 0.14 -0.04 1.64 1.88 2dgqA13 LEU 107 HB3 0.08 -0.16 -0.04 -0.04 1.64 1.47 2dgqA13 LEU 107 HG -0.31 0.04 -0.10 -0.04 1.64 1.23 2dgqA13 LEU 107 HD13 0.25 -0.05 -0.15 -0.04 0.93 0.94 2dgqA13 LEU 107 HD23 0.23 -0.01 -0.07 -0.04 0.89 0.99 2dgqA13 HIS 108 H 0.10 0.61 0.22 -0.55 8.41 8.79 2dgqA13 HIS 108 HA 0.00 -0.12 0.56 -0.75 4.63 4.32 2dgqA13 HIS 108 HB2 -0.01 0.18 0.36 -0.04 3.26 3.76 2dgqA13 HIS 108 HB3 -0.01 0.00 0.26 -0.04 3.20 3.42 2dgqA13 HIS 108 HD2 0.01 0.02 -0.04 -0.04 6.97 6.91 2dgqA13 HIS 108 HE1 0.02 -0.05 -0.09 -0.04 7.75 7.59 2dgqA13 GLU 109 H -0.17 0.71 0.52 -0.55 8.60 9.12 2dgqA13 GLU 109 HA -0.11 -0.06 0.35 -0.75 4.29 3.72 2dgqA13 GLU 109 HB2 -0.05 0.27 0.21 -0.04 2.09 2.48 2dgqA13 GLU 109 HB3 -0.07 -0.06 0.20 -0.04 1.99 2.02 2dgqA13 GLU 109 HG2 -0.33 -0.02 -0.06 -0.04 2.34 1.89 2dgqA13 GLU 109 HG3 -0.64 -0.03 -0.35 -0.04 2.34 1.28 2dgqA13 GLN 110 H -0.01 0.41 0.11 -0.55 8.47 8.43 2dgqA13 GLN 110 HA 0.01 0.15 0.89 -0.75 4.36 4.66 2dgqA13 GLN 110 HB2 0.05 -0.11 -0.22 -0.04 2.15 1.84 2dgqA13 GLN 110 HB3 0.06 -0.07 0.00 -0.04 2.02 1.98 2dgqA13 GLN 110 HG2 0.06 -0.03 -0.09 -0.04 2.40 2.30 2dgqA13 GLN 110 HG3 0.03 -0.03 -0.11 -0.04 2.39 2.24 2dgqA13 GLN 110 HE21 0.04 -0.18 -0.09 -0.04 6.97 6.71 2dgqA13 GLN 110 HE22 0.07 -0.02 -0.06 -0.04 7.69 7.64 2dgqA13 LYS 111 H 0.02 0.19 0.32 -0.55 8.42 8.40 2dgqA13 LYS 111 HA 0.01 0.22 0.85 -0.75 4.32 4.65 2dgqA13 LYS 111 HB2 0.05 0.07 0.11 -0.04 1.87 2.05 2dgqA13 LYS 111 HB3 0.00 -0.08 0.03 -0.04 1.79 1.71 2dgqA13 LYS 111 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2dgqA13 LYS 111 HG3 -0.01 -0.11 0.03 -0.04 1.46 1.32 2dgqA13 LYS 111 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 2dgqA13 LYS 111 HD3 0.03 0.10 -0.00 -0.04 1.68 1.77 2dgqA13 LYS 111 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.89 2dgqA13 LYS 111 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 2dgqA13 THR 112 H -0.01 0.19 0.06 -0.55 8.28 7.97 2dgqA13 THR 112 HA -0.02 0.12 0.89 -0.75 4.39 4.63 2dgqA13 THR 112 HB -0.01 -0.07 0.10 -0.04 4.32 4.29 2dgqA13 THR 112 HG23 -0.02 0.07 -0.17 -0.04 1.22 1.06 2dgqA13 LEU 113 H -0.03 0.14 0.01 -0.55 8.37 7.94 2dgqA13 LEU 113 HA -0.04 0.03 0.35 -0.75 4.35 3.95 2dgqA13 LEU 113 HB2 -0.04 0.08 0.03 -0.04 1.64 1.66 2dgqA13 LEU 113 HB3 -0.04 0.05 -0.01 -0.04 1.64 1.59 2dgqA13 LEU 113 HG -0.04 -0.08 0.00 -0.04 1.64 1.48 2dgqA13 LEU 113 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 2dgqA13 LEU 113 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2dgqA13 PRO 114 HA -0.02 0.06 0.47 -0.51 4.44 4.43 2dgqA13 PRO 114 HB2 -0.03 0.02 0.03 -0.04 2.28 2.27 2dgqA13 PRO 114 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 2dgqA13 PRO 114 HG2 -0.04 0.01 0.12 -0.04 2.03 2.08 2dgqA13 PRO 114 HG3 -0.03 0.03 0.08 -0.04 2.03 2.08 2dgqA13 PRO 114 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 2dgqA13 PRO 114 HD3 -0.03 0.15 0.18 -0.04 3.65 3.91 2dgqA13 GLY 115 H -0.02 0.18 0.19 -0.55 8.43 8.23 2dgqA13 GLY 115 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.75 2dgqA13 GLY 115 HA3 -0.03 0.18 0.77 -0.51 4.01 4.42 2dgqA13 MET 116 H -0.03 0.31 -0.09 -0.55 8.47 8.12 2dgqA13 MET 116 HA -0.02 0.09 0.92 -0.75 4.52 4.75 2dgqA13 MET 116 HB2 -0.03 0.06 0.00 -0.04 2.15 2.15 2dgqA13 MET 116 HB3 -0.03 0.18 0.07 -0.04 2.03 2.21 2dgqA13 MET 116 HG2 -0.04 -0.04 -0.53 -0.04 2.63 1.98 2dgqA13 MET 116 HG3 -0.04 0.07 -0.16 -0.04 2.56 2.39 2dgqA13 MET 116 HE3 -0.03 0.01 -0.29 -0.04 2.10 1.74 2dgqA13 ASN 117 H -0.02 0.16 0.02 -0.55 8.53 8.15 2dgqA13 ASN 117 HA -0.02 0.02 0.31 -0.75 4.76 4.32 2dgqA13 ASN 117 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.90 2dgqA13 ASN 117 HB3 -0.01 0.02 0.00 -0.04 2.79 2.76 2dgqA13 ASN 117 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 2dgqA13 ASN 117 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.69 2dgqA13 ARG 118 H -0.02 -0.07 -0.48 -0.55 8.46 7.33 2dgqA13 ARG 118 HA -0.02 0.16 0.81 -0.75 4.34 4.53 2dgqA13 ARG 118 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.80 2dgqA13 ARG 118 HB3 -0.03 0.09 0.03 -0.04 1.80 1.85 2dgqA13 ARG 118 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.65 2dgqA13 ARG 118 HG3 -0.02 -0.11 -0.12 -0.04 1.67 1.39 2dgqA13 ARG 118 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2dgqA13 ARG 118 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.16 2dgqA13 PRO 119 HA -0.03 0.11 0.58 -0.51 4.44 4.59 2dgqA13 PRO 119 HB2 -0.06 -0.07 0.16 -0.04 2.28 2.27 2dgqA13 PRO 119 HB3 -0.03 0.07 -0.04 -0.04 2.02 1.98 2dgqA13 PRO 119 HG2 -0.08 -0.03 -0.02 -0.04 2.03 1.86 2dgqA13 PRO 119 HG3 -0.05 0.08 0.03 -0.04 2.03 2.05 2dgqA13 PRO 119 HD2 -0.04 0.02 0.18 -0.04 3.68 3.80 2dgqA13 PRO 119 HD3 -0.03 0.18 0.19 -0.04 3.65 3.94 2dgqA13 ILE 120 H -0.04 0.54 0.34 -0.55 8.25 8.55 2dgqA13 ILE 120 HA -0.04 0.13 0.74 -0.75 4.18 4.25 2dgqA13 ILE 120 HB -0.02 0.00 0.02 -0.04 1.89 1.85 2dgqA13 ILE 120 HG12 0.04 -0.03 -0.51 -0.04 1.49 0.94 2dgqA13 ILE 120 HG13 -0.00 -0.08 -0.05 -0.04 1.21 1.03 2dgqA13 ILE 120 HG23 0.00 0.06 0.12 -0.04 0.93 1.07 2dgqA13 ILE 120 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 2dgqA13 GLN 121 H -0.05 0.12 0.13 -0.55 8.47 8.12 2dgqA13 GLN 121 HA -0.16 0.15 0.95 -0.75 4.36 4.55 2dgqA13 GLN 121 HB2 -0.05 -0.05 0.08 -0.04 2.15 2.08 2dgqA13 GLN 121 HB3 0.04 0.03 -0.03 -0.04 2.02 2.02 2dgqA13 GLN 121 HG2 -0.24 0.05 -0.11 -0.04 2.40 2.05 2dgqA13 GLN 121 HG3 -0.09 0.09 -0.18 -0.04 2.39 2.17 2dgqA13 GLN 121 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 2dgqA13 GLN 121 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2dgqA13 VAL 122 H 0.49 0.27 0.16 -0.55 8.24 8.61 2dgqA13 VAL 122 HA 0.03 0.30 0.98 -0.75 4.13 4.69 2dgqA13 VAL 122 HB 0.11 0.07 0.10 -0.04 2.12 2.36 2dgqA13 VAL 122 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 2dgqA13 VAL 122 HG23 0.13 0.01 -0.36 -0.04 0.95 0.70 2dgqA13 LYS 123 H 0.09 0.51 0.31 -0.55 8.42 8.78 2dgqA13 LYS 123 HA -0.05 0.24 0.87 -0.75 4.32 4.62 2dgqA13 LYS 123 HB2 0.03 0.09 -0.03 -0.04 1.87 1.91 2dgqA13 LYS 123 HB3 -0.02 0.04 -0.10 -0.04 1.79 1.66 2dgqA13 LYS 123 HG2 0.22 0.04 0.08 -0.04 1.46 1.77 2dgqA13 LYS 123 HG3 0.24 -0.02 -0.11 -0.04 1.46 1.53 2dgqA13 LYS 123 HD2 0.13 0.04 -0.08 -0.04 1.69 1.74 2dgqA13 LYS 123 HD3 0.17 -0.01 -0.11 -0.04 1.68 1.68 2dgqA13 LYS 123 HE2 0.23 0.01 -0.06 -0.04 2.99 3.12 2dgqA13 LYS 123 HE3 0.43 -0.00 -0.07 -0.04 2.99 3.31 2dgqA13 PRO 124 HA 0.04 0.14 0.43 -0.51 4.44 4.54 2dgqA13 PRO 124 HB2 -0.01 0.10 0.04 -0.04 2.28 2.37 2dgqA13 PRO 124 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 2dgqA13 PRO 124 HG2 -0.01 0.08 0.05 -0.04 2.03 2.10 2dgqA13 PRO 124 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 2dgqA13 PRO 124 HD2 -0.04 0.12 0.16 -0.04 3.68 3.88 2dgqA13 PRO 124 HD3 -0.05 0.13 0.13 -0.04 3.65 3.82 2dgqA13 ALA 125 H 0.14 0.25 0.48 -0.55 8.40 8.72 2dgqA13 ALA 125 HA 0.07 -0.01 0.29 -0.75 4.34 3.93 2dgqA13 ALA 125 HB3 0.09 -0.06 0.05 -0.04 1.41 1.45 2dgqA13 ALA 126 H -0.03 0.06 -0.00 -0.55 8.40 7.87 2dgqA13 ALA 126 HA -0.04 0.18 0.84 -0.75 4.34 4.56 2dgqA13 ALA 126 HB3 -0.08 -0.02 0.03 -0.04 1.41 1.30 2dgqA13 SER 127 H -0.03 0.23 0.13 -0.55 8.46 8.24 2dgqA13 SER 127 HA -0.03 -0.04 0.50 -0.75 4.49 4.16 2dgqA13 SER 127 HB2 -0.02 0.01 -0.03 -0.04 3.95 3.86 2dgqA13 SER 127 HB3 -0.02 0.13 -0.09 -0.04 3.93 3.90 2dgqA13 GLU 128 H -0.03 0.06 0.14 -0.55 8.60 8.23 2dgqA13 GLU 128 HA -0.02 0.19 0.87 -0.75 4.29 4.58 2dgqA13 GLU 128 HB2 -0.02 -0.07 0.19 -0.04 2.09 2.15 2dgqA13 GLU 128 HB3 -0.01 0.02 0.03 -0.04 1.99 1.98 2dgqA13 GLU 128 HG2 -0.03 -0.06 -0.10 -0.04 2.34 2.12 2dgqA13 GLU 128 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2dgqA13 GLY 129 H -0.02 -0.04 0.13 -0.55 8.43 7.95 2dgqA13 GLY 129 HA2 -0.01 0.11 0.44 -0.51 4.01 4.04 2dgqA13 GLY 129 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.82 2dgqA13 ARG 130 H -0.01 0.19 0.16 -0.55 8.46 8.25 2dgqA13 ARG 130 HA -0.02 0.05 0.42 -0.75 4.34 4.04 2dgqA13 ARG 130 HB2 -0.01 0.27 -0.12 -0.04 1.90 2.00 2dgqA13 ARG 130 HB3 -0.01 -0.05 -0.08 -0.04 1.80 1.62 2dgqA13 ARG 130 HG2 -0.01 0.02 -0.10 -0.04 1.67 1.54 2dgqA13 ARG 130 HG3 -0.01 0.02 0.09 -0.04 1.67 1.73 2dgqA13 ARG 130 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2dgqA13 ARG 130 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 2dgqA13 GLY 131 H -0.01 0.27 0.14 -0.55 8.43 8.28 2dgqA13 GLY 131 HA2 -0.01 0.07 0.35 -0.51 4.01 3.92 2dgqA13 GLY 131 HA3 -0.01 0.04 0.48 -0.51 4.01 4.01 2dgqA13 GLU 132 H -0.01 0.23 0.20 -0.55 8.60 8.48 2dgqA13 GLU 132 HA -0.01 0.18 0.72 -0.75 4.29 4.43 2dgqA13 GLU 132 HB2 -0.01 -0.04 -0.04 -0.04 2.09 1.96 2dgqA13 GLU 132 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 2dgqA13 GLU 132 HG2 -0.01 0.03 -0.34 -0.04 2.34 1.98 2dgqA13 GLU 132 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.24 2dgqA13 SER 133 H -0.01 0.30 0.19 -0.55 8.46 8.40 2dgqA13 SER 133 HA -0.01 0.09 0.61 -0.75 4.49 4.43 2dgqA13 SER 133 HB2 -0.01 0.03 0.05 -0.04 3.95 3.99 2dgqA13 SER 133 HB3 -0.01 0.05 -0.23 -0.04 3.93 3.70 2dgqA13 GLY 134 H -0.00 0.13 0.14 -0.55 8.43 8.16 2dgqA13 GLY 134 HA2 0.00 0.23 0.94 -0.51 4.01 4.67 2dgqA13 GLY 134 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 2dgqA13 PRO 135 HA 0.01 0.04 0.42 -0.51 4.44 4.40 2dgqA13 PRO 135 HB2 0.01 -0.04 0.02 -0.04 2.28 2.22 2dgqA13 PRO 135 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 2dgqA13 PRO 135 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 2dgqA13 PRO 135 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2dgqA13 PRO 135 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 2dgqA13 PRO 135 HD3 0.00 0.19 0.22 -0.04 3.65 4.03 2dgqA13 SER 136 H 0.01 0.13 0.08 -0.55 8.46 8.12 2dgqA13 SER 136 HA 0.00 0.26 0.82 -0.75 4.49 4.82 2dgqA13 SER 136 HB2 0.00 0.05 -0.07 -0.04 3.95 3.89 2dgqA13 SER 136 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 2dgqA13 SER 137 H 0.01 0.10 -0.17 -0.55 8.46 7.85 2dgqA13 SER 137 HA 0.01 0.02 0.54 -0.75 4.49 4.30 2dgqA13 SER 137 HB2 0.01 -0.05 0.06 -0.04 3.95 3.94 2dgqA13 SER 137 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 2dgqA13 GLY 138 H 0.01 0.06 0.10 -0.55 8.43 8.05 2dgqA13 GLY 138 HA2 0.00 0.13 0.20 -0.51 4.01 3.83 2dgqA13 GLY 138 HA3 0.00 0.04 0.20 -0.51 4.01 3.74