============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 2 0.840 -3.441 -2.330 23.741 -99.200 -91.000 TYR 11 0.840 23.834 -10.737 26.424 -99.200 -91.000 PHE 16 1.000 15.405 -10.084 36.805 -99.200 -91.000 TYR 19 0.840 12.085 -10.739 41.313 -99.200 -91.000 PHE 24 1.000 8.034 -6.569 38.731 -99.200 -91.000 PHE 25 1.000 4.118 -9.483 33.806 -99.200 -91.000 HIS 38 0.900 5.897 -20.702 24.335 -99.200 -91.000 HIS 40 0.900 16.407 -21.263 27.079 -99.200 -91.000 TYR 50 0.840 -1.885 -7.380 32.977 -99.200 -91.000 TYR 52 0.840 -1.620 1.753 25.387 -99.200 -91.000 HIS 69 0.900 17.004 -6.850 40.349 -99.200 -91.000 HIS 71 0.900 19.799 -9.851 35.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dnjA1 LEU 40 HA 0.19 -0.07 0.21 -0.75 4.35 3.93 3dnjA1 LEU 40 HB2 -0.03 0.01 -0.06 -0.04 1.64 1.52 3dnjA1 LEU 40 HB3 0.04 -0.03 -0.08 -0.04 1.64 1.52 3dnjA1 LEU 40 HG 0.02 0.03 0.00 -0.04 1.64 1.66 3dnjA1 LEU 40 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 3dnjA1 LEU 40 HD23 0.09 -0.04 -0.13 -0.04 0.89 0.77 3dnjA1 TYR 41 H 0.23 0.66 0.28 -0.55 8.29 8.90 3dnjA1 TYR 41 HA 0.06 0.01 1.02 -0.75 4.56 4.90 3dnjA1 TYR 41 HB2 0.09 0.04 -0.06 -0.04 3.06 3.08 3dnjA1 TYR 41 HB3 0.05 -0.04 -0.13 -0.04 2.98 2.81 3dnjA1 TYR 41 HD2 0.14 -0.10 -0.32 -0.04 7.15 6.83 3dnjA1 TYR 41 HE2 0.16 0.03 -0.05 -0.04 6.85 6.94 3dnjA1 ARG 42 H 0.04 0.41 0.22 -0.55 8.46 8.58 3dnjA1 ARG 42 HA 0.04 0.36 1.11 -0.75 4.34 5.09 3dnjA1 ARG 42 HB2 -0.01 0.09 0.03 -0.04 1.90 1.96 3dnjA1 ARG 42 HB3 -0.02 0.06 0.02 -0.04 1.80 1.82 3dnjA1 ARG 42 HG2 0.00 0.04 -0.10 -0.04 1.67 1.57 3dnjA1 ARG 42 HG3 0.02 -0.20 -0.12 -0.04 1.67 1.33 3dnjA1 ARG 42 HD2 -0.01 0.00 -0.10 -0.04 3.22 3.07 3dnjA1 ARG 42 HD3 -0.02 0.03 -0.11 -0.04 3.22 3.08 3dnjA1 VAL 43 H 0.09 0.67 0.39 -0.55 8.24 8.84 3dnjA1 VAL 43 HA 0.07 0.17 1.02 -0.75 4.13 4.64 3dnjA1 VAL 43 HB 0.16 -0.03 0.13 -0.04 2.12 2.34 3dnjA1 VAL 43 HG13 0.15 0.02 -0.14 -0.04 0.97 0.96 3dnjA1 VAL 43 HG23 0.27 0.01 -0.06 -0.04 0.95 1.13 3dnjA1 LEU 44 H 0.02 0.73 0.36 -0.55 8.37 8.93 3dnjA1 LEU 44 HA -0.04 0.35 1.00 -0.75 4.35 4.89 3dnjA1 LEU 44 HB2 0.02 -0.11 -0.08 -0.04 1.64 1.43 3dnjA1 LEU 44 HB3 0.01 0.10 -0.06 -0.04 1.64 1.64 3dnjA1 LEU 44 HG 0.02 -0.14 -0.33 -0.04 1.64 1.15 3dnjA1 LEU 44 HD13 0.02 0.01 -0.19 -0.04 0.93 0.73 3dnjA1 LEU 44 HD23 -0.01 0.03 -0.30 -0.04 0.89 0.58 3dnjA1 ILE 45 H -0.04 0.47 0.30 -0.55 8.25 8.43 3dnjA1 ILE 45 HA 0.02 0.23 0.99 -0.75 4.18 4.67 3dnjA1 ILE 45 HB 0.04 0.05 0.02 -0.04 1.89 1.96 3dnjA1 ILE 45 HG12 -0.07 0.01 -0.07 -0.04 1.49 1.32 3dnjA1 ILE 45 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.04 3dnjA1 ILE 45 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.80 3dnjA1 ILE 45 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 3dnjA1 LEU 46 H 0.04 0.43 0.26 -0.55 8.37 8.56 3dnjA1 LEU 46 HA 0.02 0.30 1.00 -0.75 4.35 4.92 3dnjA1 LEU 46 HB2 0.04 -0.22 0.08 -0.04 1.64 1.51 3dnjA1 LEU 46 HB3 0.03 0.20 0.13 -0.04 1.64 1.95 3dnjA1 LEU 46 HG 0.03 -0.10 -0.25 -0.04 1.64 1.27 3dnjA1 LEU 46 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 3dnjA1 LEU 46 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 3dnjA1 ASN 47 H 0.02 0.65 0.18 -0.55 8.53 8.83 3dnjA1 ASN 47 HA 0.04 -0.01 0.51 -0.75 4.76 4.55 3dnjA1 ASN 47 HB2 -0.01 0.05 -0.01 -0.04 2.88 2.87 3dnjA1 ASN 47 HB3 -0.02 0.04 0.07 -0.04 2.79 2.83 3dnjA1 ASN 47 HD21 -0.10 0.03 -0.07 -0.04 7.03 6.86 3dnjA1 ASN 47 HD22 -0.07 -0.01 -0.11 -0.04 7.74 7.51 3dnjA1 ASP 48 H 0.05 0.30 0.25 -0.55 8.40 8.45 3dnjA1 ASP 48 HA 0.01 0.20 0.32 -0.75 4.63 4.41 3dnjA1 ASP 48 HB2 0.16 0.01 0.16 -0.04 2.71 3.00 3dnjA1 ASP 48 HB3 0.10 0.12 -0.06 -0.04 2.70 2.81 3dnjA1 ASP 49 H -0.22 0.20 0.13 -0.55 8.40 7.96 3dnjA1 ASP 49 HA -0.10 0.19 0.62 -0.75 4.63 4.58 3dnjA1 ASP 49 HB2 -0.59 0.01 0.08 -0.04 2.71 2.17 3dnjA1 ASP 49 HB3 -0.27 0.07 0.17 -0.04 2.70 2.63 3dnjA1 TYR 50 H 0.05 -0.14 -0.27 -0.55 8.29 7.38 3dnjA1 TYR 50 HA 0.03 0.26 0.72 -0.75 4.56 4.81 3dnjA1 TYR 50 HB2 0.04 -0.12 0.03 -0.04 3.06 2.96 3dnjA1 TYR 50 HB3 0.04 0.10 0.00 -0.04 2.98 3.08 3dnjA1 TYR 50 HD2 0.03 -0.00 -0.01 -0.04 7.15 7.12 3dnjA1 TYR 50 HE2 0.02 0.04 -0.01 -0.04 6.85 6.85 3dnjA1 THR 51 H 0.13 -0.10 -0.02 -0.55 8.28 7.75 3dnjA1 THR 51 HA -0.15 0.18 0.48 -0.75 4.39 4.15 3dnjA1 THR 51 HB 0.08 -0.02 0.04 -0.04 4.32 4.38 3dnjA1 THR 51 HG23 0.04 0.04 -0.11 -0.04 1.22 1.14 3dnjA1 PRO 52 HA -0.01 0.15 0.42 -0.51 4.44 4.49 3dnjA1 PRO 52 HB2 0.01 -0.28 0.06 -0.04 2.28 2.02 3dnjA1 PRO 52 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 3dnjA1 PRO 52 HG2 -0.07 0.07 0.11 -0.04 2.03 2.09 3dnjA1 PRO 52 HG3 -0.02 0.18 0.12 -0.04 2.03 2.27 3dnjA1 PRO 52 HD2 -0.96 -0.01 0.22 -0.04 3.68 2.89 3dnjA1 PRO 52 HD3 -0.29 0.36 0.33 -0.04 3.65 4.01 3dnjA1 MET 53 H -0.01 0.25 0.18 -0.55 8.47 8.35 3dnjA1 MET 53 HA 0.01 0.06 0.39 -0.75 4.52 4.23 3dnjA1 MET 53 HB2 -0.03 0.02 0.13 -0.04 2.15 2.22 3dnjA1 MET 53 HB3 -0.04 0.01 -0.00 -0.04 2.03 1.95 3dnjA1 MET 53 HG2 -0.13 -0.02 0.04 -0.04 2.63 2.49 3dnjA1 MET 53 HG3 -0.09 0.06 0.10 -0.04 2.56 2.59 3dnjA1 MET 53 HE3 -0.67 0.01 0.00 -0.04 2.10 1.40 3dnjA1 GLU 54 H 0.03 0.15 -0.18 -0.55 8.60 8.05 3dnjA1 GLU 54 HA 0.03 0.07 0.37 -0.75 4.29 4.01 3dnjA1 GLU 54 HB2 0.05 0.03 0.02 -0.04 2.09 2.14 3dnjA1 GLU 54 HB3 0.05 0.05 0.00 -0.04 1.99 2.04 3dnjA1 GLU 54 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 3dnjA1 GLU 54 HG3 0.02 0.10 0.01 -0.04 2.34 2.43 3dnjA1 PHE 55 H 0.14 0.22 -0.35 -0.55 8.34 7.80 3dnjA1 PHE 55 HA 0.07 0.09 0.56 -0.75 4.62 4.58 3dnjA1 PHE 55 HB2 -0.10 0.05 0.08 -0.04 3.15 3.14 3dnjA1 PHE 55 HB3 -0.17 0.11 0.06 -0.04 3.06 3.02 3dnjA1 PHE 55 HD2 -0.04 0.01 -0.10 -0.04 7.28 7.10 3dnjA1 PHE 55 HE2 -0.29 0.01 -0.08 -0.04 7.38 6.98 3dnjA1 PHE 55 HZ 0.13 -0.01 -0.36 -0.04 7.32 7.04 3dnjA1 VAL 56 H 0.10 0.45 -0.18 -0.55 8.24 8.07 3dnjA1 VAL 56 HA -0.01 -0.00 0.42 -0.75 4.13 3.79 3dnjA1 VAL 56 HB 0.04 0.14 0.10 -0.04 2.12 2.36 3dnjA1 VAL 56 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 3dnjA1 VAL 56 HG23 0.11 0.04 -0.08 -0.04 0.95 0.97 3dnjA1 VAL 57 H 0.02 0.53 -0.15 -0.55 8.24 8.10 3dnjA1 VAL 57 HA 0.00 0.02 0.38 -0.75 4.13 3.78 3dnjA1 VAL 57 HB 0.03 0.11 0.12 -0.04 2.12 2.33 3dnjA1 VAL 57 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 3dnjA1 VAL 57 HG23 0.01 0.04 -0.10 -0.04 0.95 0.86 3dnjA1 TYR 58 H 0.06 0.58 -0.20 -0.55 8.29 8.17 3dnjA1 TYR 58 HA -0.10 0.00 0.40 -0.75 4.56 4.12 3dnjA1 TYR 58 HB2 -0.09 0.05 0.12 -0.04 3.06 3.09 3dnjA1 TYR 58 HB3 -0.30 0.14 0.22 -0.04 2.98 3.00 3dnjA1 TYR 58 HD2 -0.47 0.04 -0.02 -0.04 7.15 6.65 3dnjA1 TYR 58 HE2 -0.06 0.03 -0.05 -0.04 6.85 6.73 3dnjA1 VAL 59 H -0.24 0.66 -0.16 -0.55 8.24 7.95 3dnjA1 VAL 59 HA -0.21 -0.00 0.39 -0.75 4.13 3.56 3dnjA1 VAL 59 HB -0.07 0.15 0.14 -0.04 2.12 2.31 3dnjA1 VAL 59 HG13 0.25 -0.02 -0.21 -0.04 0.97 0.95 3dnjA1 VAL 59 HG23 -0.32 0.04 -0.01 -0.04 0.95 0.61 3dnjA1 LEU 60 H -0.00 0.63 -0.18 -0.55 8.37 8.27 3dnjA1 LEU 60 HA 0.34 0.05 0.42 -0.75 4.35 4.41 3dnjA1 LEU 60 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 3dnjA1 LEU 60 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 3dnjA1 LEU 60 HG 0.03 -0.00 -0.01 -0.04 1.64 1.62 3dnjA1 LEU 60 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3dnjA1 LEU 60 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.69 3dnjA1 GLU 61 H -0.07 0.67 -0.12 -0.55 8.60 8.54 3dnjA1 GLU 61 HA -0.03 0.32 0.52 -0.75 4.29 4.35 3dnjA1 GLU 61 HB2 -0.13 0.01 0.16 -0.04 2.09 2.09 3dnjA1 GLU 61 HB3 -0.08 0.04 -0.01 -0.04 1.99 1.90 3dnjA1 GLU 61 HG2 -0.02 0.14 -0.15 -0.04 2.34 2.27 3dnjA1 GLU 61 HG3 -0.02 0.10 -0.01 -0.04 2.34 2.36 3dnjA1 ARG 62 H -0.41 0.00 -0.06 -0.55 8.46 7.43 3dnjA1 ARG 62 H -0.41 0.00 -0.06 -0.55 8.46 7.43 3dnjA1 ARG 62 HA -0.37 0.00 0.32 -0.75 4.34 3.54 3dnjA1 ARG 62 HA -0.37 0.00 0.32 -0.75 4.34 3.54 3dnjA1 ARG 62 HB2 -0.81 0.00 0.08 -0.04 1.90 1.13 3dnjA1 ARG 62 HB2 -0.81 0.00 0.08 -0.04 1.90 1.13 3dnjA1 ARG 62 HB3 -1.19 0.10 0.14 -0.04 1.80 0.81 3dnjA1 ARG 62 HB3 -1.19 0.10 0.14 -0.04 1.80 0.81 3dnjA1 ARG 62 HG2 -1.01 0.00 -0.05 -0.04 1.67 0.56 3dnjA1 ARG 62 HG2 -1.01 0.00 -0.05 -0.04 1.67 0.56 3dnjA1 ARG 62 HG3 -1.44 0.02 -0.31 -0.04 1.67 -0.09 3dnjA1 ARG 62 HG3 -1.44 0.02 -0.31 -0.04 1.67 -0.09 3dnjA1 ARG 62 HD2 -0.37 0.00 0.07 -0.04 3.22 2.88 3dnjA1 ARG 62 HD2 -0.37 0.00 0.07 -0.04 3.22 2.88 3dnjA1 ARG 62 HD3 -0.29 0.00 -0.00 -0.04 3.22 2.90 3dnjA1 ARG 62 HD3 -0.29 0.00 -0.00 -0.04 3.22 2.90 3dnjA1 PHE 63 H -0.27 0.58 0.07 -0.55 8.34 8.17 3dnjA1 PHE 63 HA -0.34 0.19 0.63 -0.75 4.62 4.34 3dnjA1 PHE 63 HB2 -0.53 0.09 0.05 -0.04 3.15 2.73 3dnjA1 PHE 63 HB3 -0.73 -0.03 0.07 -0.04 3.06 2.33 3dnjA1 PHE 63 HD2 -0.23 0.03 0.03 -0.04 7.28 7.06 3dnjA1 PHE 63 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.21 3dnjA1 PHE 63 HZ 0.03 0.04 -0.04 -0.04 7.32 7.31 3dnjA1 PHE 64 H 0.02 0.15 -0.23 -0.55 8.34 7.73 3dnjA1 PHE 64 HA 0.10 0.18 0.88 -0.75 4.62 5.02 3dnjA1 PHE 64 HB2 0.03 0.03 0.14 -0.04 3.15 3.31 3dnjA1 PHE 64 HB3 0.09 0.18 0.19 -0.04 3.06 3.49 3dnjA1 PHE 64 HD2 0.17 0.03 -0.15 -0.04 7.28 7.29 3dnjA1 PHE 64 HE2 0.06 -0.07 -0.18 -0.04 7.38 7.16 3dnjA1 PHE 64 HZ -0.01 -0.05 -0.22 -0.04 7.32 6.99 3dnjA1 ASN 65 H -0.02 0.11 -0.23 -0.55 8.53 7.83 3dnjA1 ASN 65 HA -0.02 0.15 0.32 -0.75 4.76 4.45 3dnjA1 ASN 65 HB2 0.06 0.10 -0.22 -0.04 2.88 2.79 3dnjA1 ASN 65 HB3 0.02 -0.04 0.17 -0.04 2.79 2.89 3dnjA1 ASN 65 HD21 -0.05 -0.00 -0.00 -0.04 7.03 6.94 3dnjA1 ASN 65 HD22 -0.04 0.02 0.04 -0.04 7.74 7.72 3dnjA1 LYS 66 H 0.05 0.32 -0.16 -0.55 8.42 8.08 3dnjA1 LYS 66 HA 0.03 0.09 0.63 -0.75 4.32 4.32 3dnjA1 LYS 66 HB2 0.03 -0.12 -0.30 -0.04 1.87 1.44 3dnjA1 LYS 66 HB3 0.02 -0.13 -0.11 -0.04 1.79 1.52 3dnjA1 LYS 66 HG2 0.13 0.13 -0.14 -0.04 1.46 1.53 3dnjA1 LYS 66 HG3 0.03 -0.09 -0.10 -0.04 1.46 1.26 3dnjA1 LYS 66 HD2 0.01 -0.12 -0.05 -0.04 1.69 1.49 3dnjA1 LYS 66 HD3 0.05 0.13 -0.14 -0.04 1.68 1.69 3dnjA1 LYS 66 HE2 0.08 0.22 0.11 -0.04 2.99 3.35 3dnjA1 LYS 66 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 3dnjA1 SER 67 H 0.01 0.13 0.17 -0.55 8.46 8.22 3dnjA1 SER 67 HA -0.00 0.19 0.56 -0.75 4.49 4.49 3dnjA1 SER 67 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 3dnjA1 SER 67 HB3 -0.00 0.17 0.17 -0.04 3.93 4.23 3dnjA1 ARG 68 H -0.00 0.23 0.16 -0.55 8.46 8.29 3dnjA1 ARG 68 HA 0.00 0.09 0.37 -0.75 4.34 4.05 3dnjA1 ARG 68 HB2 0.00 0.08 0.13 -0.04 1.90 2.07 3dnjA1 ARG 68 HB3 0.00 -0.00 0.12 -0.04 1.80 1.88 3dnjA1 ARG 68 HG2 0.00 -0.01 -0.22 -0.04 1.67 1.41 3dnjA1 ARG 68 HG3 0.01 -0.03 0.03 -0.04 1.67 1.63 3dnjA1 ARG 68 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 3dnjA1 ARG 68 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 3dnjA1 GLU 69 H 0.00 0.12 -0.12 -0.55 8.60 8.06 3dnjA1 GLU 69 HA 0.00 0.11 0.42 -0.75 4.29 4.07 3dnjA1 GLU 69 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 3dnjA1 GLU 69 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 3dnjA1 GLU 69 HG2 0.00 -0.02 -0.15 -0.04 2.34 2.13 3dnjA1 GLU 69 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 3dnjA1 ASP 70 H -0.00 0.06 -0.26 -0.55 8.40 7.65 3dnjA1 ASP 70 HA -0.00 0.09 0.44 -0.75 4.63 4.41 3dnjA1 ASP 70 HB2 0.00 -0.07 0.12 -0.04 2.71 2.73 3dnjA1 ASP 70 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 3dnjA1 ALA 71 H 0.00 0.71 -0.23 -0.55 8.40 8.34 3dnjA1 ALA 71 HA 0.00 0.01 0.41 -0.75 4.34 4.01 3dnjA1 ALA 71 HB3 0.00 0.03 0.01 -0.04 1.41 1.42 3dnjA1 THR 72 H 0.00 0.56 -0.22 -0.55 8.28 8.07 3dnjA1 THR 72 HA 0.00 -0.03 0.41 -0.75 4.39 4.02 3dnjA1 THR 72 HB 0.00 0.12 0.16 -0.04 4.32 4.56 3dnjA1 THR 72 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 3dnjA1 ARG 73 H 0.01 0.57 -0.15 -0.55 8.46 8.33 3dnjA1 ARG 73 HA 0.02 0.01 0.40 -0.75 4.34 4.02 3dnjA1 ARG 73 HB2 0.00 0.06 0.12 -0.04 1.90 2.05 3dnjA1 ARG 73 HB3 -0.00 0.12 0.19 -0.04 1.80 2.06 3dnjA1 ARG 73 HG2 -0.00 -0.03 -0.21 -0.04 1.67 1.38 3dnjA1 ARG 73 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 3dnjA1 ARG 73 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 3dnjA1 ARG 73 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 3dnjA1 ILE 74 H 0.00 0.61 -0.12 -0.55 8.25 8.20 3dnjA1 ILE 74 HA 0.02 0.02 0.43 -0.75 4.18 3.89 3dnjA1 ILE 74 HB -0.01 0.07 0.12 -0.04 1.89 2.03 3dnjA1 ILE 74 HG12 -0.06 -0.03 0.04 -0.04 1.49 1.39 3dnjA1 ILE 74 HG13 -0.03 0.06 0.08 -0.04 1.21 1.28 3dnjA1 ILE 74 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.63 3dnjA1 ILE 74 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 3dnjA1 MET 75 H 0.02 0.71 -0.14 -0.55 8.47 8.51 3dnjA1 MET 75 HA 0.04 -0.04 0.32 -0.75 4.52 4.09 3dnjA1 MET 75 HB2 0.02 0.03 -0.01 -0.04 2.15 2.15 3dnjA1 MET 75 HB3 0.01 0.15 0.14 -0.04 2.03 2.29 3dnjA1 MET 75 HG2 0.03 -0.09 0.01 -0.04 2.63 2.53 3dnjA1 MET 75 HG3 0.01 0.07 0.02 -0.04 2.56 2.62 3dnjA1 MET 75 HE3 -0.03 0.04 -0.03 -0.04 2.10 2.04 3dnjA1 LEU 76 H 0.04 0.70 -0.22 -0.55 8.37 8.34 3dnjA1 LEU 76 HA 0.06 -0.02 0.40 -0.75 4.35 4.03 3dnjA1 LEU 76 HB2 0.04 0.20 0.14 -0.04 1.64 1.98 3dnjA1 LEU 76 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 3dnjA1 LEU 76 HG -0.00 0.13 0.05 -0.04 1.64 1.79 3dnjA1 LEU 76 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 3dnjA1 LEU 76 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3dnjA1 HIS 77 H 0.14 0.67 -0.15 -0.55 8.41 8.53 3dnjA1 HIS 77 HA 0.02 0.02 0.48 -0.75 4.63 4.40 3dnjA1 HIS 77 HB2 0.00 0.11 0.14 -0.04 3.26 3.48 3dnjA1 HIS 77 HB3 -0.00 0.14 0.19 -0.04 3.20 3.49 3dnjA1 HIS 77 HD2 -0.01 0.11 -0.05 -0.04 6.97 6.98 3dnjA1 HIS 77 HE1 -0.01 0.05 0.02 -0.04 7.75 7.76 3dnjA1 VAL 78 H 0.11 0.70 -0.23 -0.55 8.24 8.27 3dnjA1 VAL 78 HA 0.02 0.11 0.25 -0.75 4.13 3.75 3dnjA1 VAL 78 HB 0.07 0.14 -0.02 -0.04 2.12 2.26 3dnjA1 VAL 78 HG13 0.04 -0.01 -0.50 -0.04 0.97 0.45 3dnjA1 VAL 78 HG23 0.07 0.08 -0.29 -0.04 0.95 0.77 3dnjA1 HIS 79 H 0.13 0.82 -0.08 -0.55 8.41 8.74 3dnjA1 HIS 79 HA -0.02 0.20 0.39 -0.75 4.63 4.45 3dnjA1 HIS 79 HB2 -0.00 0.15 0.11 -0.04 3.26 3.48 3dnjA1 HIS 79 HB3 -0.01 0.00 0.18 -0.04 3.20 3.33 3dnjA1 HIS 79 HD2 -0.02 -0.02 -0.09 -0.04 6.97 6.79 3dnjA1 HIS 79 HE1 -0.02 0.07 0.00 -0.04 7.75 7.75 3dnjA1 GLN 80 H -0.01 0.00 -0.32 -0.55 8.47 7.59 3dnjA1 GLN 80 H -0.01 0.00 -0.32 -0.55 8.47 7.59 3dnjA1 GLN 80 H -0.01 0.00 -0.32 -0.55 8.47 7.59 3dnjA1 GLN 80 HA -0.16 0.00 0.50 -0.75 4.36 3.95 3dnjA1 GLN 80 HA -0.16 0.00 0.50 -0.75 4.36 3.95 3dnjA1 GLN 80 HA -0.16 0.00 0.50 -0.75 4.36 3.95 3dnjA1 GLN 80 HB2 -0.10 0.00 0.13 -0.04 2.15 2.13 3dnjA1 GLN 80 HB2 -0.10 0.00 0.13 -0.04 2.15 2.13 3dnjA1 GLN 80 HB2 -0.10 0.00 0.13 -0.04 2.15 2.13 3dnjA1 GLN 80 HB3 -0.07 0.00 0.05 -0.04 2.02 1.95 3dnjA1 GLN 80 HB3 -0.07 0.00 0.05 -0.04 2.02 1.95 3dnjA1 GLN 80 HB3 -0.07 0.00 0.05 -0.04 2.02 1.95 3dnjA1 GLN 80 HG2 0.10 0.00 0.05 -0.04 2.40 2.51 3dnjA1 GLN 80 HG2 0.10 0.00 0.05 -0.04 2.40 2.51 3dnjA1 GLN 80 HG2 0.10 0.00 0.05 -0.04 2.40 2.51 3dnjA1 GLN 80 HG3 0.02 0.10 -0.00 -0.04 2.39 2.47 3dnjA1 GLN 80 HG3 0.02 0.10 -0.00 -0.04 2.39 2.47 3dnjA1 GLN 80 HG3 0.02 0.10 -0.00 -0.04 2.39 2.47 3dnjA1 GLN 80 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 3dnjA1 GLN 80 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 3dnjA1 GLN 80 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 3dnjA1 GLN 80 HE22 -0.03 0.00 0.03 -0.04 7.69 7.65 3dnjA1 GLN 80 HE22 -0.03 0.00 0.03 -0.04 7.69 7.65 3dnjA1 GLN 80 HE22 -0.03 0.00 0.03 -0.04 7.69 7.65 3dnjA1 ASN 81 H -0.18 0.26 -0.01 -0.55 8.53 8.05 3dnjA1 ASN 81 HA -0.12 0.26 0.81 -0.75 4.76 4.95 3dnjA1 ASN 81 HB2 -0.45 0.13 0.14 -0.04 2.88 2.65 3dnjA1 ASN 81 HB3 -0.16 0.04 0.14 -0.04 2.79 2.76 3dnjA1 ASN 81 HD21 -0.11 0.01 -0.05 -0.04 7.03 6.84 3dnjA1 ASN 81 HD22 -0.11 0.08 0.00 -0.04 7.74 7.67 3dnjA1 GLY 82 H -0.08 0.41 0.11 -0.55 8.43 8.32 3dnjA1 GLY 82 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.82 3dnjA1 GLY 82 HA3 -0.03 0.22 0.63 -0.51 4.01 4.32 3dnjA1 VAL 83 H -0.01 0.30 -0.07 -0.55 8.24 7.92 3dnjA1 VAL 83 HA 0.03 0.29 0.84 -0.75 4.13 4.54 3dnjA1 VAL 83 HB 0.02 0.08 -0.20 -0.04 2.12 1.97 3dnjA1 VAL 83 HG13 0.03 0.02 -0.16 -0.04 0.97 0.81 3dnjA1 VAL 83 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 3dnjA1 GLY 84 H 0.03 0.45 0.32 -0.55 8.43 8.68 3dnjA1 GLY 84 HA2 0.07 0.12 0.43 -0.51 4.01 4.11 3dnjA1 GLY 84 HA3 0.08 0.05 0.32 -0.51 4.01 3.96 3dnjA1 VAL 85 H -0.07 0.20 0.14 -0.55 8.24 7.96 3dnjA1 VAL 85 HA -0.07 0.16 0.72 -0.75 4.13 4.19 3dnjA1 VAL 85 HB -0.09 0.04 0.11 -0.04 2.12 2.15 3dnjA1 VAL 85 HG13 -0.07 0.00 -0.13 -0.04 0.97 0.73 3dnjA1 VAL 85 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.80 3dnjA1 CYS 86 H -0.19 0.75 0.44 -0.55 8.50 8.95 3dnjA1 CYS 86 HA -0.32 0.10 0.59 -0.75 4.58 4.20 3dnjA1 CYS 86 HB2 -0.78 -0.01 -0.01 -0.04 2.97 2.12 3dnjA1 CYS 86 HB3 -2.20 0.00 -0.05 -0.04 2.97 0.68 3dnjA1 GLY 87 H -0.09 0.20 0.27 -0.55 8.43 8.26 3dnjA1 GLY 87 HA2 -0.11 0.12 0.31 -0.51 4.01 3.82 3dnjA1 GLY 87 HA3 0.08 0.14 0.47 -0.51 4.01 4.19 3dnjA1 VAL 88 H -0.57 0.35 0.18 -0.55 8.24 7.65 3dnjA1 VAL 88 HA -0.11 0.23 1.01 -0.75 4.13 4.50 3dnjA1 VAL 88 HB -0.18 0.05 0.07 -0.04 2.12 2.03 3dnjA1 VAL 88 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 3dnjA1 VAL 88 HG23 -0.09 -0.02 -0.21 -0.04 0.95 0.59 3dnjA1 TYR 89 H 0.11 0.57 0.35 -0.55 8.29 8.77 3dnjA1 TYR 89 HA 0.06 0.21 0.86 -0.75 4.56 4.94 3dnjA1 TYR 89 HB2 0.07 -0.06 -0.09 -0.04 3.06 2.94 3dnjA1 TYR 89 HB3 0.05 -0.08 0.06 -0.04 2.98 2.97 3dnjA1 TYR 89 HD2 0.08 -0.01 -0.13 -0.04 7.15 7.05 3dnjA1 TYR 89 HE2 0.19 0.03 -0.13 -0.04 6.85 6.90 3dnjA1 THR 90 H 0.20 0.20 0.18 -0.55 8.28 8.30 3dnjA1 THR 90 HA 0.22 0.23 0.71 -0.75 4.39 4.79 3dnjA1 THR 90 HB 0.13 -0.05 0.16 -0.04 4.32 4.52 3dnjA1 THR 90 HG23 0.10 0.09 0.10 -0.04 1.22 1.47 3dnjA1 TYR 91 H 0.25 0.33 0.16 -0.55 8.29 8.49 3dnjA1 TYR 91 HA -0.25 0.17 0.22 -0.75 4.56 3.94 3dnjA1 TYR 91 HB2 -0.25 0.17 0.13 -0.04 3.06 3.07 3dnjA1 TYR 91 HB3 -0.11 -0.07 0.13 -0.04 2.98 2.89 3dnjA1 TYR 91 HD2 -1.18 -0.04 -0.12 -0.04 7.15 5.77 3dnjA1 TYR 91 HE2 -0.24 0.04 -0.06 -0.04 6.85 6.55 3dnjA1 GLU 92 H 0.12 0.00 -0.11 -0.55 8.60 8.06 3dnjA1 GLU 92 H 0.12 0.00 -0.11 -0.55 8.60 8.06 3dnjA1 GLU 92 HA -0.03 0.00 0.31 -0.75 4.29 3.82 3dnjA1 GLU 92 HA -0.03 0.00 0.31 -0.75 4.29 3.82 3dnjA1 GLU 92 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 3dnjA1 GLU 92 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 3dnjA1 GLU 92 HB3 0.08 0.00 0.07 -0.04 1.99 2.11 3dnjA1 GLU 92 HB3 0.08 0.00 0.07 -0.04 1.99 2.11 3dnjA1 GLU 92 HG2 0.02 0.02 -0.15 -0.04 2.34 2.19 3dnjA1 GLU 92 HG2 0.02 0.02 -0.15 -0.04 2.34 2.19 3dnjA1 GLU 92 HG3 0.03 0.11 -0.03 -0.04 2.34 2.41 3dnjA1 GLU 92 HG3 0.03 0.11 -0.03 -0.04 2.34 2.41 3dnjA1 VAL 93 H 0.03 0.03 -0.29 -0.55 8.24 7.45 3dnjA1 VAL 93 HA -0.08 0.18 0.58 -0.75 4.13 4.05 3dnjA1 VAL 93 HB 0.08 -0.04 0.09 -0.04 2.12 2.21 3dnjA1 VAL 93 HG13 -0.23 0.04 -0.08 -0.04 0.97 0.66 3dnjA1 VAL 93 HG23 0.02 0.01 0.01 -0.04 0.95 0.96 3dnjA1 ALA 94 H 0.01 0.58 -0.16 -0.55 8.40 8.29 3dnjA1 ALA 94 HA -0.01 0.06 0.39 -0.75 4.34 4.02 3dnjA1 ALA 94 HB3 0.05 0.03 -0.06 -0.04 1.41 1.39 3dnjA1 GLU 95 H -0.25 0.47 -0.18 -0.55 8.60 8.10 3dnjA1 GLU 95 HA -0.18 0.00 0.36 -0.75 4.29 3.72 3dnjA1 GLU 95 HB2 -0.16 0.07 0.11 -0.04 2.09 2.07 3dnjA1 GLU 95 HB3 -0.13 0.03 -0.05 -0.04 1.99 1.81 3dnjA1 GLU 95 HG2 -0.34 -0.01 -0.00 -0.04 2.34 1.95 3dnjA1 GLU 95 HG3 -0.77 0.06 -0.01 -0.04 2.34 1.58 3dnjA1 THR 96 H -0.12 0.34 -0.32 -0.55 8.28 7.63 3dnjA1 THR 96 HA -0.09 0.04 0.46 -0.75 4.39 4.05 3dnjA1 THR 96 HB -0.13 0.11 0.19 -0.04 4.32 4.46 3dnjA1 THR 96 HG23 -0.08 -0.00 -0.05 -0.04 1.22 1.05 3dnjA1 LYS 97 H -0.17 0.55 -0.10 -0.55 8.42 8.14 3dnjA1 LYS 97 HA -0.25 0.06 0.41 -0.75 4.32 3.78 3dnjA1 LYS 97 HB2 -0.08 0.03 0.11 -0.04 1.87 1.88 3dnjA1 LYS 97 HB3 -0.21 -0.03 -0.04 -0.04 1.79 1.48 3dnjA1 LYS 97 HG2 -0.35 -0.04 0.02 -0.04 1.46 1.05 3dnjA1 LYS 97 HG3 -0.62 -0.00 -0.05 -0.04 1.46 0.75 3dnjA1 LYS 97 HD2 -0.57 -0.08 -0.05 -0.04 1.69 0.95 3dnjA1 LYS 97 HD3 -0.69 0.16 0.05 -0.04 1.68 1.15 3dnjA1 LYS 97 HE2 -0.45 -0.09 -0.01 -0.04 2.99 2.40 3dnjA1 LYS 97 HE3 -0.43 -0.03 -0.01 -0.04 2.99 2.49 3dnjA1 VAL 98 H -0.06 0.63 -0.15 -0.55 8.24 8.12 3dnjA1 VAL 98 HA 0.02 -0.02 0.34 -0.75 4.13 3.72 3dnjA1 VAL 98 HB -0.06 0.13 0.10 -0.04 2.12 2.25 3dnjA1 VAL 98 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 3dnjA1 VAL 98 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 3dnjA1 ALA 99 H -0.09 0.62 -0.22 -0.55 8.40 8.18 3dnjA1 ALA 99 HA -0.06 -0.03 0.39 -0.75 4.34 3.88 3dnjA1 ALA 99 HB3 -0.06 0.06 0.12 -0.04 1.41 1.48 3dnjA1 GLN 100 H -0.18 0.66 -0.12 -0.55 8.47 8.29 3dnjA1 GLN 100 HA -0.18 0.06 0.45 -0.75 4.36 3.93 3dnjA1 GLN 100 HB2 -0.40 0.09 0.17 -0.04 2.15 1.97 3dnjA1 GLN 100 HB3 -0.54 -0.04 0.03 -0.04 2.02 1.43 3dnjA1 GLN 100 HG2 -0.06 -0.02 0.03 -0.04 2.40 2.31 3dnjA1 GLN 100 HG3 -0.12 0.17 0.08 -0.04 2.39 2.48 3dnjA1 GLN 100 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 3dnjA1 GLN 100 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3dnjA1 VAL 101 H -0.31 0.66 -0.18 -0.55 8.24 7.86 3dnjA1 VAL 101 HA -0.43 0.10 0.46 -0.75 4.13 3.51 3dnjA1 VAL 101 HB -0.03 0.08 0.12 -0.04 2.12 2.25 3dnjA1 VAL 101 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.81 3dnjA1 VAL 101 HG23 -0.00 0.07 -0.04 -0.04 0.95 0.94 3dnjA1 ILE 102 H -0.06 0.00 -0.03 -0.55 8.25 7.61 3dnjA1 ILE 102 H -0.06 0.00 -0.03 -0.55 8.25 7.61 3dnjA1 ILE 102 HA 0.04 0.00 0.45 -0.75 4.18 3.92 3dnjA1 ILE 102 HA 0.04 0.00 0.45 -0.75 4.18 3.92 3dnjA1 ILE 102 HB -0.02 -0.01 0.17 -0.04 1.89 1.99 3dnjA1 ILE 102 HB -0.02 -0.01 0.17 -0.04 1.89 1.99 3dnjA1 ILE 102 HG12 -0.00 0.00 0.13 -0.04 1.49 1.57 3dnjA1 ILE 102 HG12 -0.00 0.00 0.13 -0.04 1.49 1.57 3dnjA1 ILE 102 HG13 0.00 0.00 0.05 -0.04 1.21 1.21 3dnjA1 ILE 102 HG13 0.00 0.00 0.05 -0.04 1.21 1.21 3dnjA1 ILE 102 HG23 0.02 0.00 0.06 -0.04 0.93 0.97 3dnjA1 ILE 102 HG23 0.02 0.00 0.06 -0.04 0.93 0.97 3dnjA1 ILE 102 HD13 0.04 0.03 0.04 -0.04 0.88 0.95 3dnjA1 ILE 102 HD13 0.04 0.03 0.04 -0.04 0.88 0.95 3dnjA1 ASP 103 H -0.04 0.64 -0.08 -0.55 8.40 8.37 3dnjA1 ASP 103 HA 0.02 0.05 0.41 -0.75 4.63 4.35 3dnjA1 ASP 103 HB2 -0.01 0.02 0.11 -0.04 2.71 2.78 3dnjA1 ASP 103 HB3 -0.04 0.08 0.18 -0.04 2.70 2.89 3dnjA1 SER 104 H 0.01 0.53 -0.13 -0.55 8.46 8.33 3dnjA1 SER 104 HA 0.33 0.05 0.41 -0.75 4.49 4.53 3dnjA1 SER 104 HB2 0.32 0.05 0.12 -0.04 3.95 4.40 3dnjA1 SER 104 HB3 0.19 0.01 0.17 -0.04 3.93 4.26 3dnjA1 ALA 105 H 0.22 0.62 -0.10 -0.55 8.40 8.59 3dnjA1 ALA 105 HA 0.18 -0.02 0.35 -0.75 4.34 4.09 3dnjA1 ALA 105 HB3 0.23 -0.02 0.07 -0.04 1.41 1.65 3dnjA1 ARG 106 H 0.07 0.68 -0.01 -0.55 8.46 8.65 3dnjA1 ARG 106 HA -0.02 0.04 0.42 -0.75 4.34 4.03 3dnjA1 ARG 106 HB2 0.01 0.09 0.13 -0.04 1.90 2.10 3dnjA1 ARG 106 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 3dnjA1 ARG 106 HG2 0.03 0.10 0.12 -0.04 1.67 1.88 3dnjA1 ARG 106 HG3 0.01 -0.02 0.01 -0.04 1.67 1.62 3dnjA1 ARG 106 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3dnjA1 ARG 106 HD3 0.01 0.16 -0.04 -0.04 3.22 3.31 3dnjA1 ARG 107 H 0.06 0.63 -0.11 -0.55 8.46 8.49 3dnjA1 ARG 107 HA -0.06 0.08 0.53 -0.75 4.34 4.15 3dnjA1 ARG 107 HB2 0.07 0.11 0.15 -0.04 1.90 2.19 3dnjA1 ARG 107 HB3 -0.09 -0.01 0.08 -0.04 1.80 1.73 3dnjA1 ARG 107 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.65 3dnjA1 ARG 107 HG3 0.02 0.09 0.10 -0.04 1.67 1.84 3dnjA1 ARG 107 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 3dnjA1 ARG 107 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 3dnjA1 HIS 108 H 0.08 0.52 -0.34 -0.55 8.41 8.13 3dnjA1 HIS 108 HA -0.20 0.22 0.71 -0.75 4.63 4.60 3dnjA1 HIS 108 HB2 -0.43 0.07 0.13 -0.04 3.26 3.00 3dnjA1 HIS 108 HB3 -0.53 -0.04 0.17 -0.04 3.20 2.76 3dnjA1 HIS 108 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 3dnjA1 HIS 108 HE1 0.22 -0.03 -0.02 -0.04 7.75 7.88 3dnjA1 GLN 109 H -0.17 0.00 -0.48 -0.55 8.47 7.27 3dnjA1 GLN 109 H -0.17 0.00 -0.48 -0.55 8.47 7.27 3dnjA1 GLN 109 HA -0.15 0.00 0.30 -0.75 4.36 3.76 3dnjA1 GLN 109 HA -0.15 0.00 0.30 -0.75 4.36 3.76 3dnjA1 GLN 109 HB2 -0.23 0.00 -0.14 -0.04 2.15 1.74 3dnjA1 GLN 109 HB2 -0.23 0.00 -0.14 -0.04 2.15 1.74 3dnjA1 GLN 109 HB3 -0.13 0.00 0.17 -0.04 2.02 2.02 3dnjA1 GLN 109 HB3 -0.13 0.00 0.17 -0.04 2.02 2.02 3dnjA1 GLN 109 HG2 -0.10 0.00 0.02 -0.04 2.40 2.28 3dnjA1 GLN 109 HG2 -0.10 0.00 0.02 -0.04 2.40 2.28 3dnjA1 GLN 109 HG3 -0.15 0.00 -0.19 -0.04 2.39 2.01 3dnjA1 GLN 109 HG3 -0.15 0.00 -0.19 -0.04 2.39 2.01 3dnjA1 GLN 109 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.85 3dnjA1 GLN 109 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.85 3dnjA1 GLN 109 HE22 -0.07 0.00 0.01 -0.04 7.69 7.59 3dnjA1 GLN 109 HE22 -0.07 0.00 0.01 -0.04 7.69 7.59 3dnjA1 HIS 110 H -0.21 0.59 -0.08 -0.55 8.41 8.17 3dnjA1 HIS 110 HA -0.06 0.27 0.85 -0.75 4.63 4.93 3dnjA1 HIS 110 HB2 -0.23 -0.07 0.00 -0.04 3.26 2.93 3dnjA1 HIS 110 HB3 -0.07 -0.14 0.03 -0.04 3.20 2.98 3dnjA1 HIS 110 HD2 -2.18 -0.08 -0.03 -0.04 6.97 4.64 3dnjA1 HIS 110 HE1 -0.08 0.01 0.04 -0.04 7.75 7.67 3dnjA1 PRO 111 HA 0.03 0.20 0.35 -0.51 4.44 4.50 3dnjA1 PRO 111 HB2 0.05 -0.00 0.08 -0.04 2.28 2.36 3dnjA1 PRO 111 HB3 -0.06 0.11 0.01 -0.04 2.02 2.04 3dnjA1 PRO 111 HG2 0.19 -0.12 -0.07 -0.04 2.03 2.00 3dnjA1 PRO 111 HG3 -0.10 0.11 0.01 -0.04 2.03 2.01 3dnjA1 PRO 111 HD2 0.16 0.00 0.07 -0.04 3.68 3.87 3dnjA1 PRO 111 HD3 0.02 0.30 0.08 -0.04 3.65 4.01 3dnjA1 LEU 112 H 0.14 0.09 -0.51 -0.55 8.37 7.55 3dnjA1 LEU 112 HA 0.12 -0.04 0.28 -0.75 4.35 3.95 3dnjA1 LEU 112 HB2 0.21 0.03 -0.00 -0.04 1.64 1.83 3dnjA1 LEU 112 HB3 0.21 0.05 -0.03 -0.04 1.64 1.83 3dnjA1 LEU 112 HG 0.13 -0.02 -0.39 -0.04 1.64 1.32 3dnjA1 LEU 112 HD13 0.12 -0.02 -0.01 -0.04 0.93 0.98 3dnjA1 LEU 112 HD23 0.25 0.01 -0.13 -0.04 0.89 0.99 3dnjA1 GLN 113 H 0.08 0.00 0.19 -0.55 8.47 8.19 3dnjA1 GLN 113 H 0.08 0.00 0.19 -0.55 8.47 8.19 3dnjA1 GLN 113 HA 0.05 0.00 0.86 -0.75 4.36 4.52 3dnjA1 GLN 113 HA 0.05 0.00 0.86 -0.75 4.36 4.52 3dnjA1 GLN 113 HB2 0.05 0.00 0.11 -0.04 2.15 2.27 3dnjA1 GLN 113 HB2 0.05 0.00 0.11 -0.04 2.15 2.27 3dnjA1 GLN 113 HB3 0.04 0.00 -0.01 -0.04 2.02 2.01 3dnjA1 GLN 113 HB3 0.04 0.00 -0.01 -0.04 2.02 2.01 3dnjA1 GLN 113 HG2 0.04 0.00 -0.01 -0.04 2.40 2.39 3dnjA1 GLN 113 HG2 0.04 0.00 -0.01 -0.04 2.40 2.39 3dnjA1 GLN 113 HG3 0.06 0.00 0.01 -0.04 2.39 2.41 3dnjA1 GLN 113 HG3 0.06 0.00 0.01 -0.04 2.39 2.41 3dnjA1 GLN 113 HE21 0.03 -0.08 -0.06 -0.04 6.97 6.82 3dnjA1 GLN 113 HE22 0.05 0.39 0.01 -0.04 7.69 8.10 3dnjA1 CYS 114 H 0.04 0.38 0.23 -0.55 8.50 8.60 3dnjA1 CYS 114 HA 0.04 0.32 1.03 -0.75 4.58 5.22 3dnjA1 CYS 114 HB2 0.06 -0.03 -0.21 -0.04 2.97 2.75 3dnjA1 CYS 114 HB3 0.04 -0.05 0.09 -0.04 2.97 3.01 3dnjA1 THR 115 H 0.03 0.62 0.37 -0.55 8.28 8.75 3dnjA1 THR 115 HA 0.02 0.16 0.71 -0.75 4.39 4.52 3dnjA1 THR 115 HB 0.02 0.05 -0.22 -0.04 4.32 4.14 3dnjA1 THR 115 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.04 3dnjA1 MET 116 H 0.04 0.34 0.23 -0.55 8.47 8.53 3dnjA1 MET 116 HA 0.07 0.29 0.93 -0.75 4.52 5.05 3dnjA1 MET 116 HB2 0.11 -0.05 -0.04 -0.04 2.15 2.13 3dnjA1 MET 116 HB3 0.04 0.10 -0.12 -0.04 2.03 2.00 3dnjA1 MET 116 HG2 -0.03 -0.01 -0.05 -0.04 2.63 2.50 3dnjA1 MET 116 HG3 -0.01 -0.01 -0.12 -0.04 2.56 2.37 3dnjA1 MET 116 HE3 -0.70 0.02 -0.10 -0.04 2.10 1.27 3dnjA1 GLU 117 H 0.12 0.00 0.31 -0.55 8.60 8.48 3dnjA1 GLU 117 H 0.12 0.00 0.31 -0.55 8.60 8.48 3dnjA1 GLU 117 HA 0.14 0.00 0.72 -0.75 4.29 4.39 3dnjA1 GLU 117 HA 0.14 0.00 0.72 -0.75 4.29 4.39 3dnjA1 GLU 117 HB2 0.04 0.00 -0.02 -0.04 2.09 2.06 3dnjA1 GLU 117 HB2 0.04 0.00 -0.02 -0.04 2.09 2.06 3dnjA1 GLU 117 HB3 0.03 0.00 0.04 -0.04 1.99 2.02 3dnjA1 GLU 117 HB3 0.03 0.00 0.04 -0.04 1.99 2.02 3dnjA1 GLU 117 HG2 0.06 0.00 0.04 -0.04 2.34 2.39 3dnjA1 GLU 117 HG2 0.06 0.00 0.04 -0.04 2.34 2.39 3dnjA1 GLU 117 HG3 0.04 0.00 -0.35 -0.04 2.34 1.99 3dnjA1 GLU 117 HG3 0.04 0.00 -0.35 -0.04 2.34 1.99 3dnjA1 LYS 118 H 0.06 0.00 0.15 -0.55 8.42 8.08 3dnjA1 LYS 118 H 0.06 0.00 0.15 -0.55 8.42 8.08 3dnjA1 LYS 118 HA -0.77 0.00 0.68 -0.75 4.32 3.48 3dnjA1 LYS 118 HA -0.77 0.00 0.68 -0.75 4.32 3.48 3dnjA1 LYS 118 HB2 -0.11 0.00 0.17 -0.04 1.87 1.89 3dnjA1 LYS 118 HB2 -0.11 0.00 0.17 -0.04 1.87 1.89 3dnjA1 LYS 118 HB3 -0.09 0.12 0.13 -0.04 1.79 1.92 3dnjA1 LYS 118 HB3 -0.09 0.12 0.13 -0.04 1.79 1.92 3dnjA1 LYS 118 HG2 -0.19 0.00 -0.09 -0.04 1.46 1.15 3dnjA1 LYS 118 HG2 -0.19 0.00 -0.09 -0.04 1.46 1.15 3dnjA1 LYS 118 HG3 -0.46 0.10 0.12 -0.04 1.46 1.18 3dnjA1 LYS 118 HG3 -0.46 0.10 0.12 -0.04 1.46 1.18 3dnjA1 LYS 118 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 3dnjA1 LYS 118 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 3dnjA1 LYS 118 HD3 -0.05 0.00 0.04 -0.04 1.68 1.62 3dnjA1 LYS 118 HD3 -0.05 0.00 0.04 -0.04 1.68 1.62 3dnjA1 LYS 118 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.89 3dnjA1 LYS 118 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.89 3dnjA1 LYS 118 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.88 3dnjA1 LYS 118 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.88 3dnjA1 ASP 119 H -0.31 0.87 0.32 -0.55 8.40 8.74 3dnjA1 ASP 119 HA -0.07 0.09 0.35 -0.75 4.63 4.25 3dnjA1 ASP 119 HB2 -0.07 -0.18 -0.28 -0.04 2.71 2.14 3dnjA1 ASP 119 HB3 -0.09 0.16 -0.08 -0.04 2.70 2.65