============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 11 0.900 36.341 27.123 19.720 -99.200 -91.000 HIS 17 0.900 34.976 19.823 6.724 -99.200 -91.000 TYR 18 0.840 33.936 25.363 13.481 -99.200 -91.000 HIS 25 0.900 29.430 28.734 4.838 -99.200 -91.000 PHE 35 1.000 28.148 41.999 4.475 -99.200 -91.000 PHE 42 1.000 38.168 30.593 14.710 -99.200 -91.000 TYR 64 0.840 25.741 45.094 9.560 -99.200 -91.000 PHE 69 1.000 28.894 29.854 18.027 -99.200 -91.000 TYR 72 0.840 20.194 34.024 20.959 -99.200 -91.000 HIS 75 0.900 31.252 28.554 23.191 -99.200 -91.000 PHE 86 1.000 28.970 45.570 21.385 -99.200 -91.000 PHE 97 1.000 36.679 46.439 20.544 -99.200 -91.000 TYR 112 0.840 11.107 31.102 8.073 -99.200 -91.000 PHE 113 1.000 18.084 31.769 2.977 -99.200 -91.000 TYR 116 0.840 13.326 25.610 2.237 -99.200 -91.000 PHE 123 1.000 13.887 17.799 -0.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj5A1 GLY 0 HA2 0.01 -0.06 0.16 -0.51 4.01 3.61 2dj5A1 GLY 0 HA3 0.01 -0.02 0.17 -0.51 4.01 3.66 2dj5A1 MET 1 H 0.02 0.08 0.11 -0.55 8.47 8.13 2dj5A1 MET 1 HA 0.02 0.18 0.78 -0.75 4.52 4.74 2dj5A1 MET 1 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 2dj5A1 MET 1 HB3 0.02 0.03 0.01 -0.04 2.03 2.05 2dj5A1 MET 1 HG2 0.04 -0.04 0.11 -0.04 2.63 2.69 2dj5A1 MET 1 HG3 0.05 0.01 -0.12 -0.04 2.56 2.45 2dj5A1 MET 1 HE3 0.09 -0.00 -0.03 -0.04 2.10 2.12 2dj5A1 ARG 2 H 0.02 0.13 0.23 -0.55 8.46 8.29 2dj5A1 ARG 2 HA 0.04 0.13 0.63 -0.75 4.34 4.39 2dj5A1 ARG 2 HB2 0.02 -0.27 0.36 -0.04 1.90 1.97 2dj5A1 ARG 2 HB3 0.03 0.05 0.07 -0.04 1.80 1.91 2dj5A1 ARG 2 HG2 0.02 0.02 0.08 -0.04 1.67 1.75 2dj5A1 ARG 2 HG3 0.02 0.10 0.11 -0.04 1.67 1.86 2dj5A1 ARG 2 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 2dj5A1 ARG 2 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2dj5A1 ARG 3 H 0.08 0.19 0.28 -0.55 8.46 8.46 2dj5A1 ARG 3 HA 0.12 0.27 1.03 -0.75 4.34 5.01 2dj5A1 ARG 3 HB2 0.12 -0.03 0.25 -0.04 1.90 2.19 2dj5A1 ARG 3 HB3 0.38 0.05 0.04 -0.04 1.80 2.22 2dj5A1 ARG 3 HG2 0.16 -0.03 -0.14 -0.04 1.67 1.61 2dj5A1 ARG 3 HG3 0.08 0.22 -0.04 -0.04 1.67 1.89 2dj5A1 ARG 3 HD2 0.27 -0.03 -0.01 -0.04 3.22 3.41 2dj5A1 ARG 3 HD3 0.08 -0.03 0.01 -0.04 3.22 3.23 2dj5A1 GLY 4 H 0.10 0.77 0.46 -0.55 8.43 9.21 2dj5A1 GLY 4 HA2 0.13 0.15 1.06 -0.51 4.01 4.84 2dj5A1 GLY 4 HA3 0.04 0.02 0.36 -0.51 4.01 3.92 2dj5A1 LEU 5 H -0.09 0.47 0.31 -0.55 8.37 8.51 2dj5A1 LEU 5 HA -0.15 0.24 0.92 -0.75 4.35 4.61 2dj5A1 LEU 5 HB2 -1.32 0.04 -0.09 -0.04 1.64 0.23 2dj5A1 LEU 5 HB3 -0.69 0.02 0.08 -0.04 1.64 1.01 2dj5A1 LEU 5 HG -0.29 -0.04 -0.45 -0.04 1.64 0.81 2dj5A1 LEU 5 HD13 -0.29 0.03 -0.07 -0.04 0.93 0.56 2dj5A1 LEU 5 HD23 -0.49 -0.01 -0.11 -0.04 0.89 0.25 2dj5A1 VAL 6 H -0.11 0.73 0.34 -0.55 8.24 8.65 2dj5A1 VAL 6 HA -0.12 0.34 1.09 -0.75 4.13 4.68 2dj5A1 VAL 6 HB -0.11 -0.05 0.05 -0.04 2.12 1.97 2dj5A1 VAL 6 HG13 -0.12 -0.02 -0.43 -0.04 0.97 0.36 2dj5A1 VAL 6 HG23 -0.09 -0.00 -0.29 -0.04 0.95 0.53 2dj5A1 ILE 7 H -0.14 0.68 0.34 -0.55 8.25 8.58 2dj5A1 ILE 7 HA -0.12 0.18 0.82 -0.75 4.18 4.30 2dj5A1 ILE 7 HB -0.14 -0.04 0.22 -0.04 1.89 1.88 2dj5A1 ILE 7 HG12 -0.14 0.01 -0.09 -0.04 1.49 1.23 2dj5A1 ILE 7 HG13 -0.14 0.04 -0.05 -0.04 1.21 1.02 2dj5A1 ILE 7 HG23 -0.14 -0.01 -0.09 -0.04 0.93 0.65 2dj5A1 ILE 7 HD13 -0.08 0.01 -0.14 -0.04 0.88 0.63 2dj5A1 VAL 8 H -0.06 0.71 0.30 -0.55 8.24 8.63 2dj5A1 VAL 8 HA -0.14 0.21 0.86 -0.75 4.13 4.30 2dj5A1 VAL 8 HB 0.08 -0.04 -0.04 -0.04 2.12 2.08 2dj5A1 VAL 8 HG13 0.14 -0.01 -0.23 -0.04 0.97 0.83 2dj5A1 VAL 8 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.60 2dj5A1 GLY 9 H -0.10 0.56 0.36 -0.55 8.43 8.71 2dj5A1 GLY 9 HA2 -0.26 0.18 0.80 -0.51 4.01 4.21 2dj5A1 GLY 9 HA3 0.13 0.04 0.40 -0.51 4.01 4.08 2dj5A1 HIS 10 H 0.12 0.26 0.11 -0.55 8.41 8.37 2dj5A1 HIS 10 HA 0.33 -0.01 -0.01 -0.75 4.63 4.18 2dj5A1 HIS 10 HB2 0.39 0.19 0.45 -0.04 3.26 4.25 2dj5A1 HIS 10 HB3 0.41 -0.03 0.15 -0.04 3.20 3.68 2dj5A1 HIS 10 HD2 0.28 0.01 -0.08 -0.04 6.97 7.13 2dj5A1 HIS 10 HE1 -0.10 0.06 -0.01 -0.04 7.75 7.66 2dj5A1 GLY 11 H -0.64 0.15 0.07 -0.55 8.43 7.46 2dj5A1 GLY 11 HA2 -0.74 0.17 0.61 -0.51 4.01 3.53 2dj5A1 GLY 11 HA3 -1.55 0.02 0.34 -0.51 4.01 2.31 2dj5A1 SER 12 H -1.19 -0.01 0.05 -0.55 8.46 6.77 2dj5A1 SER 12 HA -0.06 0.07 0.28 -0.75 4.49 4.03 2dj5A1 SER 12 HB2 -0.20 0.17 -0.33 -0.04 3.95 3.55 2dj5A1 SER 12 HB3 -0.08 -0.16 0.16 -0.04 3.93 3.81 2dj5A1 GLN 13 H -0.07 0.14 0.10 -0.55 8.47 8.10 2dj5A1 GLN 13 HA -0.05 0.09 0.31 -0.75 4.36 3.96 2dj5A1 GLN 13 HB2 -0.02 0.02 0.27 -0.04 2.15 2.37 2dj5A1 GLN 13 HB3 -0.02 0.05 0.11 -0.04 2.02 2.10 2dj5A1 GLN 13 HG2 -0.03 -0.13 0.18 -0.04 2.40 2.37 2dj5A1 GLN 13 HG3 -0.02 0.04 0.10 -0.04 2.39 2.47 2dj5A1 GLN 13 HE21 -0.02 0.06 0.01 -0.04 6.97 6.98 2dj5A1 GLN 13 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2dj5A1 LEU 14 H -0.04 0.61 0.24 -0.55 8.37 8.64 2dj5A1 LEU 14 HA 0.01 0.18 0.97 -0.75 4.35 4.76 2dj5A1 LEU 14 HB2 0.01 0.14 0.07 -0.04 1.64 1.83 2dj5A1 LEU 14 HB3 0.09 -0.30 -0.02 -0.04 1.64 1.36 2dj5A1 LEU 14 HG -0.06 0.10 -0.14 -0.04 1.64 1.50 2dj5A1 LEU 14 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2dj5A1 LEU 14 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 2dj5A1 ASN 15 H 0.04 0.23 0.14 -0.55 8.53 8.39 2dj5A1 ASN 15 HA 0.04 0.12 0.41 -0.75 4.76 4.58 2dj5A1 ASN 15 HB2 0.04 -0.01 0.19 -0.04 2.88 3.06 2dj5A1 ASN 15 HB3 0.05 0.05 0.00 -0.04 2.79 2.86 2dj5A1 ASN 15 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2dj5A1 ASN 15 HD22 0.02 -0.01 0.06 -0.04 7.74 7.77 2dj5A1 HIS 16 H 0.15 0.09 -0.07 -0.55 8.41 8.04 2dj5A1 HIS 16 HA 0.01 0.11 0.25 -0.75 4.63 4.24 2dj5A1 HIS 16 HB2 0.01 0.04 0.09 -0.04 3.26 3.36 2dj5A1 HIS 16 HB3 0.03 -0.02 0.07 -0.04 3.20 3.25 2dj5A1 HIS 16 HD2 0.03 0.00 -0.10 -0.04 6.97 6.85 2dj5A1 HIS 16 HE1 -0.02 0.06 -0.03 -0.04 7.75 7.71 2dj5A1 TYR 17 H 0.19 0.07 -0.21 -0.55 8.29 7.79 2dj5A1 TYR 17 HA -0.08 0.06 0.35 -0.75 4.56 4.13 2dj5A1 TYR 17 HB2 -0.02 0.02 0.09 -0.04 3.06 3.10 2dj5A1 TYR 17 HB3 -0.04 0.11 0.05 -0.04 2.98 3.06 2dj5A1 TYR 17 HD2 -0.01 0.06 -0.10 -0.04 7.15 7.06 2dj5A1 TYR 17 HE2 0.08 0.02 -0.06 -0.04 6.85 6.85 2dj5A1 ARG 18 H 0.11 0.39 -0.13 -0.55 8.46 8.27 2dj5A1 ARG 18 HA 0.08 0.02 0.55 -0.75 4.34 4.24 2dj5A1 ARG 18 HB2 0.10 0.00 0.11 -0.04 1.90 2.07 2dj5A1 ARG 18 HB3 0.04 0.16 0.16 -0.04 1.80 2.12 2dj5A1 ARG 18 HG2 0.04 0.00 -0.23 -0.04 1.67 1.44 2dj5A1 ARG 18 HG3 0.13 -0.03 0.02 -0.04 1.67 1.75 2dj5A1 ARG 18 HD2 0.05 0.00 -0.00 -0.04 3.22 3.23 2dj5A1 ARG 18 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 2dj5A1 GLU 19 H -0.05 0.47 -0.09 -0.55 8.60 8.38 2dj5A1 GLU 19 HA -0.07 -0.01 0.38 -0.75 4.29 3.84 2dj5A1 GLU 19 HB2 -0.11 0.04 0.20 -0.04 2.09 2.18 2dj5A1 GLU 19 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.85 2dj5A1 GLU 19 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 2dj5A1 GLU 19 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 2dj5A1 VAL 20 H -0.33 0.62 -0.11 -0.55 8.24 7.87 2dj5A1 VAL 20 HA -0.28 0.04 0.54 -0.75 4.13 3.67 2dj5A1 VAL 20 HB -0.34 0.09 0.15 -0.04 2.12 1.98 2dj5A1 VAL 20 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 2dj5A1 VAL 20 HG23 -0.51 0.03 -0.03 -0.04 0.95 0.41 2dj5A1 MET 21 H -0.28 0.57 0.03 -0.55 8.47 8.25 2dj5A1 MET 21 HA -0.10 -0.01 0.44 -0.75 4.52 4.10 2dj5A1 MET 21 HB2 -0.09 0.14 0.25 -0.04 2.15 2.41 2dj5A1 MET 21 HB3 -0.13 -0.03 0.06 -0.04 2.03 1.89 2dj5A1 MET 21 HG2 -0.41 -0.06 0.07 -0.04 2.63 2.19 2dj5A1 MET 21 HG3 -0.56 0.18 0.06 -0.04 2.56 2.20 2dj5A1 MET 21 HE3 -0.20 -0.00 -0.12 -0.04 2.10 1.74 2dj5A1 GLU 22 H -0.09 0.74 -0.15 -0.55 8.60 8.56 2dj5A1 GLU 22 HA -0.05 -0.00 0.46 -0.75 4.29 3.94 2dj5A1 GLU 22 HB2 -0.05 0.12 0.10 -0.04 2.09 2.22 2dj5A1 GLU 22 HB3 -0.07 0.09 0.06 -0.04 1.99 2.03 2dj5A1 GLU 22 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 2dj5A1 GLU 22 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 2dj5A1 LEU 23 H -0.15 0.56 -0.08 -0.55 8.37 8.15 2dj5A1 LEU 23 HA -0.12 -0.02 0.37 -0.75 4.35 3.82 2dj5A1 LEU 23 HB2 -0.18 0.05 0.19 -0.04 1.64 1.66 2dj5A1 LEU 23 HB3 -0.36 0.16 0.24 -0.04 1.64 1.64 2dj5A1 LEU 23 HG -0.35 -0.01 -0.14 -0.04 1.64 1.10 2dj5A1 LEU 23 HD13 -0.11 -0.02 0.05 -0.04 0.93 0.82 2dj5A1 LEU 23 HD23 -0.19 -0.01 -0.00 -0.04 0.89 0.65 2dj5A1 HIS 24 H -0.16 0.51 -0.30 -0.55 8.41 7.92 2dj5A1 HIS 24 HA -0.07 0.04 0.44 -0.75 4.63 4.29 2dj5A1 HIS 24 HB2 -0.12 0.11 0.09 -0.04 3.26 3.31 2dj5A1 HIS 24 HB3 -0.09 -0.05 0.01 -0.04 3.20 3.03 2dj5A1 HIS 24 HD2 -0.15 -0.02 -0.15 -0.04 6.97 6.61 2dj5A1 HIS 24 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.59 2dj5A1 ARG 25 H -0.03 0.41 -0.19 -0.55 8.46 8.11 2dj5A1 ARG 25 HA -0.03 0.02 0.45 -0.75 4.34 4.02 2dj5A1 ARG 25 HB2 -0.06 0.04 0.06 -0.04 1.90 1.90 2dj5A1 ARG 25 HB3 -0.04 0.06 0.17 -0.04 1.80 1.95 2dj5A1 ARG 25 HG2 -0.03 -0.04 -0.11 -0.04 1.67 1.45 2dj5A1 ARG 25 HG3 -0.06 -0.08 -0.31 -0.04 1.67 1.18 2dj5A1 ARG 25 HD2 -0.03 0.23 0.06 -0.04 3.22 3.43 2dj5A1 ARG 25 HD3 -0.05 -0.16 -0.02 -0.04 3.22 2.94 2dj5A1 LYS 26 H -0.04 0.81 0.05 -0.55 8.42 8.69 2dj5A1 LYS 26 HA -0.02 0.01 0.42 -0.75 4.32 3.97 2dj5A1 LYS 26 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 2dj5A1 LYS 26 HB3 -0.05 0.11 0.17 -0.04 1.79 1.98 2dj5A1 LYS 26 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2dj5A1 LYS 26 HG3 -0.02 0.00 -0.12 -0.04 1.46 1.28 2dj5A1 LYS 26 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 2dj5A1 LYS 26 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 2dj5A1 LYS 26 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2dj5A1 LYS 26 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2dj5A1 ARG 27 H -0.03 0.62 -0.13 -0.55 8.46 8.36 2dj5A1 ARG 27 HA -0.01 0.01 0.21 -0.75 4.34 3.79 2dj5A1 ARG 27 HB2 0.01 0.07 0.12 -0.04 1.90 2.06 2dj5A1 ARG 27 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.69 2dj5A1 ARG 27 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 2dj5A1 ARG 27 HG3 -0.07 0.28 0.13 -0.04 1.67 1.97 2dj5A1 ARG 27 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.03 2dj5A1 ARG 27 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 2dj5A1 ILE 28 H 0.01 0.35 -0.48 -0.55 8.25 7.59 2dj5A1 ILE 28 HA 0.05 0.03 0.45 -0.75 4.18 3.96 2dj5A1 ILE 28 HB 0.01 0.10 0.14 -0.04 1.89 2.10 2dj5A1 ILE 28 HG12 0.04 -0.07 -0.04 -0.04 1.49 1.38 2dj5A1 ILE 28 HG13 0.03 0.23 0.09 -0.04 1.21 1.51 2dj5A1 ILE 28 HG23 0.14 -0.03 -0.11 -0.04 0.93 0.89 2dj5A1 ILE 28 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.73 2dj5A1 GLU 29 H 0.01 0.75 0.03 -0.55 8.60 8.85 2dj5A1 GLU 29 HA 0.05 -0.01 0.44 -0.75 4.29 4.01 2dj5A1 GLU 29 HB2 0.00 0.15 0.17 -0.04 2.09 2.38 2dj5A1 GLU 29 HB3 0.01 0.03 0.18 -0.04 1.99 2.16 2dj5A1 GLU 29 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 2dj5A1 GLU 29 HG3 0.03 0.00 0.08 -0.04 2.34 2.41 2dj5A1 GLU 30 H 0.01 0.74 -0.09 -0.55 8.60 8.71 2dj5A1 GLU 30 HA 0.01 0.02 0.32 -0.75 4.29 3.88 2dj5A1 GLU 30 HB2 -0.00 0.08 0.01 -0.04 2.09 2.14 2dj5A1 GLU 30 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 2dj5A1 GLU 30 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.25 2dj5A1 GLU 30 HG3 -0.00 0.12 0.07 -0.04 2.34 2.49 2dj5A1 SER 31 H 0.02 0.22 -0.54 -0.55 8.46 7.62 2dj5A1 SER 31 HA 0.00 0.02 0.53 -0.75 4.49 4.29 2dj5A1 SER 31 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 2dj5A1 SER 31 HB3 0.02 0.17 0.21 -0.04 3.93 4.29 2dj5A1 GLY 32 H 0.04 0.47 -0.08 -0.55 8.43 8.31 2dj5A1 GLY 32 HA2 0.03 0.12 0.34 -0.51 4.01 3.99 2dj5A1 GLY 32 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 2dj5A1 ALA 33 H 0.04 0.13 -0.18 -0.55 8.40 7.84 2dj5A1 ALA 33 HA -0.15 0.10 0.49 -0.75 4.34 4.03 2dj5A1 ALA 33 HB3 -0.06 -0.02 0.00 -0.04 1.41 1.30 2dj5A1 PHE 34 H 0.13 0.16 -0.20 -0.55 8.34 7.88 2dj5A1 PHE 34 HA 0.03 0.17 0.82 -0.75 4.62 4.89 2dj5A1 PHE 34 HB2 0.01 -0.05 -0.15 -0.04 3.15 2.92 2dj5A1 PHE 34 HB3 0.03 0.04 0.00 -0.04 3.06 3.09 2dj5A1 PHE 34 HD2 0.05 -0.02 -0.29 -0.04 7.28 6.97 2dj5A1 PHE 34 HE2 0.04 -0.03 -0.11 -0.04 7.38 7.25 2dj5A1 PHE 34 HZ -0.13 -0.05 -0.08 -0.04 7.32 7.02 2dj5A1 ASP 35 H 0.18 0.52 0.33 -0.55 8.40 8.89 2dj5A1 ASP 35 HA 0.06 0.12 0.62 -0.75 4.63 4.69 2dj5A1 ASP 35 HB2 0.08 0.02 0.09 -0.04 2.71 2.86 2dj5A1 ASP 35 HB3 0.05 -0.01 0.08 -0.04 2.70 2.78 2dj5A1 GLU 36 H 0.14 0.25 0.11 -0.55 8.60 8.55 2dj5A1 GLU 36 HA 0.05 0.16 0.46 -0.75 4.29 4.20 2dj5A1 GLU 36 HB2 0.04 0.05 -0.24 -0.04 2.09 1.89 2dj5A1 GLU 36 HB3 0.02 -0.08 -0.05 -0.04 1.99 1.84 2dj5A1 GLU 36 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.20 2dj5A1 GLU 36 HG3 0.02 0.05 0.13 -0.04 2.34 2.50 2dj5A1 VAL 37 H 0.00 0.24 0.14 -0.55 8.24 8.07 2dj5A1 VAL 37 HA -0.08 0.34 1.17 -0.75 4.13 4.80 2dj5A1 VAL 37 HB -0.03 -0.01 0.08 -0.04 2.12 2.13 2dj5A1 VAL 37 HG13 -0.11 0.00 -0.06 -0.04 0.97 0.75 2dj5A1 VAL 37 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.65 2dj5A1 LYS 38 H -0.09 0.60 0.40 -0.55 8.42 8.77 2dj5A1 LYS 38 HA -0.06 0.15 0.95 -0.75 4.32 4.60 2dj5A1 LYS 38 HB2 -0.07 0.00 -0.02 -0.04 1.87 1.74 2dj5A1 LYS 38 HB3 -0.07 0.06 -0.07 -0.04 1.79 1.67 2dj5A1 LYS 38 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 2dj5A1 LYS 38 HG3 -0.03 -0.05 -0.36 -0.04 1.46 0.98 2dj5A1 LYS 38 HD2 -0.02 0.01 -0.16 -0.04 1.69 1.47 2dj5A1 LYS 38 HD3 -0.04 -0.06 -0.08 -0.04 1.68 1.46 2dj5A1 LYS 38 HE2 -0.00 0.07 -0.17 -0.04 2.99 2.85 2dj5A1 LYS 38 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.82 2dj5A1 ILE 39 H -0.10 0.17 0.21 -0.55 8.25 7.99 2dj5A1 ILE 39 HA -0.19 0.20 1.07 -0.75 4.18 4.50 2dj5A1 ILE 39 HB -0.32 0.07 0.16 -0.04 1.89 1.75 2dj5A1 ILE 39 HG12 -0.08 -0.03 0.10 -0.04 1.49 1.43 2dj5A1 ILE 39 HG13 -0.19 0.04 -0.12 -0.04 1.21 0.90 2dj5A1 ILE 39 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.67 2dj5A1 ILE 39 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 2dj5A1 ALA 40 H -0.35 0.53 0.25 -0.55 8.40 8.27 2dj5A1 ALA 40 HA -0.34 0.24 0.43 -0.75 4.34 3.92 2dj5A1 ALA 40 HB3 -0.13 -0.02 -0.21 -0.04 1.41 1.00 2dj5A1 PHE 41 H 0.01 0.45 0.23 -0.55 8.34 8.47 2dj5A1 PHE 41 HA 0.11 0.16 1.02 -0.75 4.62 5.15 2dj5A1 PHE 41 HB2 0.03 0.06 -0.19 -0.04 3.15 3.00 2dj5A1 PHE 41 HB3 0.07 -0.07 -0.09 -0.04 3.06 2.93 2dj5A1 PHE 41 HD2 0.16 0.00 -0.44 -0.04 7.28 6.95 2dj5A1 PHE 41 HE2 0.14 0.02 -0.11 -0.04 7.38 7.38 2dj5A1 PHE 41 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.25 2dj5A1 ALA 42 H 0.28 0.37 0.19 -0.55 8.40 8.70 2dj5A1 ALA 42 HA 0.01 0.21 0.67 -0.75 4.34 4.47 2dj5A1 ALA 42 HB3 0.10 -0.02 0.12 -0.04 1.41 1.57 2dj5A1 ALA 43 H -0.23 0.03 0.13 -0.55 8.40 7.78 2dj5A1 ALA 43 HA -0.24 0.02 0.35 -0.75 4.34 3.72 2dj5A1 ALA 43 HB3 -0.69 -0.04 0.08 -0.04 1.41 0.72 2dj5A1 ARG 44 H -0.42 -0.06 0.09 -0.55 8.46 7.52 2dj5A1 ARG 44 HA -0.10 0.01 0.36 -0.75 4.34 3.86 2dj5A1 ARG 44 HB2 -0.47 -0.03 -0.02 -0.04 1.90 1.33 2dj5A1 ARG 44 HB3 -0.09 0.07 -0.02 -0.04 1.80 1.72 2dj5A1 ARG 44 HG2 0.15 -0.08 0.01 -0.04 1.67 1.71 2dj5A1 ARG 44 HG3 0.08 0.01 0.01 -0.04 1.67 1.72 2dj5A1 ARG 44 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 2dj5A1 ARG 44 HD3 -0.02 0.06 0.03 -0.04 3.22 3.25 2dj5A1 LYS 45 H -0.05 0.09 0.15 -0.55 8.42 8.06 2dj5A1 LYS 45 HA -0.03 0.33 1.01 -0.75 4.32 4.88 2dj5A1 LYS 45 HB2 -0.02 0.02 0.13 -0.04 1.87 1.95 2dj5A1 LYS 45 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.86 2dj5A1 LYS 45 HG2 -0.00 0.08 0.11 -0.04 1.46 1.60 2dj5A1 LYS 45 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 2dj5A1 LYS 45 HD2 -0.00 -0.05 -0.23 -0.04 1.69 1.37 2dj5A1 LYS 45 HD3 0.01 0.04 -0.37 -0.04 1.68 1.32 2dj5A1 LYS 45 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2dj5A1 LYS 45 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2dj5A1 ARG 46 H 0.00 0.54 0.03 -0.55 8.46 8.48 2dj5A1 ARG 46 HA -0.01 0.10 0.50 -0.75 4.34 4.18 2dj5A1 ARG 46 HB2 -0.08 0.02 -0.20 -0.04 1.90 1.60 2dj5A1 ARG 46 HB3 -0.11 0.01 0.00 -0.04 1.80 1.66 2dj5A1 ARG 46 HG2 -0.03 0.11 -0.00 -0.04 1.67 1.70 2dj5A1 ARG 46 HG3 -0.05 -0.09 -0.69 -0.04 1.67 0.79 2dj5A1 ARG 46 HD2 0.06 -0.05 -0.08 -0.04 3.22 3.11 2dj5A1 ARG 46 HD3 0.08 -0.08 -0.13 -0.04 3.22 3.06 2dj5A1 ARG 47 H 0.05 0.21 0.10 -0.55 8.46 8.26 2dj5A1 ARG 47 HA 0.11 0.06 0.81 -0.75 4.34 4.56 2dj5A1 ARG 47 HB2 0.06 0.03 0.03 -0.04 1.90 1.98 2dj5A1 ARG 47 HB3 0.06 0.03 0.05 -0.04 1.80 1.89 2dj5A1 ARG 47 HG2 0.03 -0.12 -0.27 -0.04 1.67 1.27 2dj5A1 ARG 47 HG3 0.03 0.05 -0.07 -0.04 1.67 1.64 2dj5A1 ARG 47 HD2 0.04 0.05 -0.21 -0.04 3.22 3.06 2dj5A1 ARG 47 HD3 0.02 0.03 -0.14 -0.04 3.22 3.09 2dj5A1 PRO 48 HA 0.07 -0.04 0.47 -0.51 4.44 4.42 2dj5A1 PRO 48 HB2 -0.00 0.08 0.04 -0.04 2.28 2.36 2dj5A1 PRO 48 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2dj5A1 PRO 48 HG2 -0.03 0.34 0.23 -0.04 2.03 2.53 2dj5A1 PRO 48 HG3 0.03 0.01 0.10 -0.04 2.03 2.13 2dj5A1 PRO 48 HD2 0.12 0.02 0.18 -0.04 3.68 3.97 2dj5A1 PRO 48 HD3 0.15 0.12 0.33 -0.04 3.65 4.21 2dj5A1 MET 49 H 0.04 0.05 0.25 -0.55 8.47 8.27 2dj5A1 MET 49 HA 0.04 0.36 0.83 -0.75 4.52 5.00 2dj5A1 MET 49 HB2 0.01 -0.13 0.21 -0.04 2.15 2.20 2dj5A1 MET 49 HB3 -0.01 0.04 0.24 -0.04 2.03 2.27 2dj5A1 MET 49 HG2 0.01 0.00 0.19 -0.04 2.63 2.79 2dj5A1 MET 49 HG3 0.04 0.00 0.23 -0.04 2.56 2.79 2dj5A1 MET 49 HE3 0.00 0.00 0.06 -0.04 2.10 2.12 2dj5A1 PRO 50 HA -0.10 0.05 0.33 -0.51 4.44 4.22 2dj5A1 PRO 50 HB2 -0.18 0.14 -0.11 -0.04 2.28 2.09 2dj5A1 PRO 50 HB3 -0.14 0.01 -0.06 -0.04 2.02 1.80 2dj5A1 PRO 50 HG2 -0.07 0.06 -0.05 -0.04 2.03 1.93 2dj5A1 PRO 50 HG3 -0.05 -0.05 -0.16 -0.04 2.03 1.73 2dj5A1 PRO 50 HD2 -0.06 0.12 0.21 -0.04 3.68 3.91 2dj5A1 PRO 50 HD3 -0.01 0.48 0.33 -0.04 3.65 4.41 2dj5A1 ASP 51 H -0.09 0.13 -0.20 -0.55 8.40 7.70 2dj5A1 ASP 51 HA -0.36 0.14 0.44 -0.75 4.63 4.10 2dj5A1 ASP 51 HB2 0.22 0.02 0.05 -0.04 2.71 2.97 2dj5A1 ASP 51 HB3 -0.09 0.26 0.15 -0.04 2.70 2.98 2dj5A1 GLU 52 H -0.00 0.05 -0.25 -0.55 8.60 7.85 2dj5A1 GLU 52 HA 0.04 0.09 0.51 -0.75 4.29 4.18 2dj5A1 GLU 52 HB2 0.01 0.10 0.14 -0.04 2.09 2.30 2dj5A1 GLU 52 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 2dj5A1 GLU 52 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 2dj5A1 GLU 52 HG3 0.04 0.00 0.00 -0.04 2.34 2.34 2dj5A1 ALA 53 H -0.04 0.31 -0.19 -0.55 8.40 7.94 2dj5A1 ALA 53 HA -0.02 0.02 0.23 -0.75 4.34 3.82 2dj5A1 ALA 53 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.23 2dj5A1 ILE 54 H -0.06 0.47 -0.27 -0.55 8.25 7.84 2dj5A1 ILE 54 HA -0.01 -0.01 0.36 -0.75 4.18 3.76 2dj5A1 ILE 54 HB -0.09 0.08 0.08 -0.04 1.89 1.93 2dj5A1 ILE 54 HG12 -0.08 -0.03 -0.11 -0.04 1.49 1.23 2dj5A1 ILE 54 HG13 -0.12 -0.08 -0.09 -0.04 1.21 0.89 2dj5A1 ILE 54 HG23 0.17 0.00 -0.18 -0.04 0.93 0.88 2dj5A1 ILE 54 HD13 -0.29 -0.01 -0.14 -0.04 0.88 0.41 2dj5A1 ARG 55 H 0.09 0.38 -0.20 -0.55 8.46 8.18 2dj5A1 ARG 55 HA 0.10 0.04 0.31 -0.75 4.34 4.04 2dj5A1 ARG 55 HB2 0.13 0.16 0.19 -0.04 1.90 2.34 2dj5A1 ARG 55 HB3 0.06 -0.02 0.08 -0.04 1.80 1.88 2dj5A1 ARG 55 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.64 2dj5A1 ARG 55 HG3 0.07 0.01 0.05 -0.04 1.67 1.76 2dj5A1 ARG 55 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.17 2dj5A1 ARG 55 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2dj5A1 GLU 56 H 0.03 0.38 -0.24 -0.55 8.60 8.22 2dj5A1 GLU 56 HA 0.02 0.03 0.40 -0.75 4.29 3.99 2dj5A1 GLU 56 HB2 0.01 0.07 -0.03 -0.04 2.09 2.09 2dj5A1 GLU 56 HB3 0.01 -0.08 0.10 -0.04 1.99 1.98 2dj5A1 GLU 56 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 2dj5A1 GLU 56 HG3 0.02 0.11 0.02 -0.04 2.34 2.45 2dj5A1 MET 57 H 0.02 0.57 -0.41 -0.55 8.47 8.10 2dj5A1 MET 57 HA 0.01 0.04 0.88 -0.75 4.52 4.69 2dj5A1 MET 57 HB2 0.01 0.14 0.08 -0.04 2.15 2.34 2dj5A1 MET 57 HB3 0.01 -0.17 -0.04 -0.04 2.03 1.79 2dj5A1 MET 57 HG2 -0.00 -0.08 -0.12 -0.04 2.63 2.39 2dj5A1 MET 57 HG3 -0.01 0.25 -0.10 -0.04 2.56 2.66 2dj5A1 MET 57 HE3 -0.01 -0.05 -0.12 -0.04 2.10 1.88 2dj5A1 ASN 58 H 0.02 0.10 0.05 -0.55 8.53 8.15 2dj5A1 ASN 58 HA 0.02 0.30 0.74 -0.75 4.76 5.07 2dj5A1 ASN 58 HB2 0.01 -0.03 0.09 -0.04 2.88 2.92 2dj5A1 ASN 58 HB3 0.01 -0.04 0.19 -0.04 2.79 2.92 2dj5A1 ASN 58 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 2dj5A1 ASN 58 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 2dj5A1 CYS 59 H 0.02 0.18 -0.48 -0.55 8.50 7.67 2dj5A1 CYS 59 HA 0.02 0.03 0.49 -0.75 4.58 4.37 2dj5A1 CYS 59 HB2 0.01 0.04 -0.23 -0.04 2.97 2.76 2dj5A1 CYS 59 HB3 0.03 0.20 -0.20 -0.04 2.97 2.96 2dj5A1 ASP 60 H 0.02 0.06 0.29 -0.55 8.40 8.22 2dj5A1 ASP 60 HA 0.01 0.11 0.67 -0.75 4.63 4.67 2dj5A1 ASP 60 HB2 0.01 -0.00 0.26 -0.04 2.71 2.94 2dj5A1 ASP 60 HB3 0.01 0.00 0.10 -0.04 2.70 2.77 2dj5A1 ILE 61 H -0.01 0.52 0.25 -0.55 8.25 8.46 2dj5A1 ILE 61 HA -0.08 0.39 0.99 -0.75 4.18 4.72 2dj5A1 ILE 61 HB -0.06 -0.04 -0.07 -0.04 1.89 1.68 2dj5A1 ILE 61 HG12 -0.62 -0.04 -0.21 -0.04 1.49 0.58 2dj5A1 ILE 61 HG13 -0.18 0.10 -0.09 -0.04 1.21 1.00 2dj5A1 ILE 61 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.78 2dj5A1 ILE 61 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.64 2dj5A1 ILE 62 H -0.16 0.54 0.23 -0.55 8.25 8.31 2dj5A1 ILE 62 HA -0.09 0.11 0.85 -0.75 4.18 4.29 2dj5A1 ILE 62 HB -0.06 0.05 0.02 -0.04 1.89 1.86 2dj5A1 ILE 62 HG12 -0.02 -0.10 -0.15 -0.04 1.49 1.18 2dj5A1 ILE 62 HG13 -0.02 0.03 -0.59 -0.04 1.21 0.58 2dj5A1 ILE 62 HG23 -0.07 -0.03 -0.37 -0.04 0.93 0.42 2dj5A1 ILE 62 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 2dj5A1 TYR 63 H 0.02 0.61 0.18 -0.55 8.29 8.55 2dj5A1 TYR 63 HA -0.02 0.21 0.88 -0.75 4.56 4.88 2dj5A1 TYR 63 HB2 -0.08 0.02 0.26 -0.04 3.06 3.22 2dj5A1 TYR 63 HB3 -0.02 -0.02 0.00 -0.04 2.98 2.91 2dj5A1 TYR 63 HD2 0.15 0.13 0.03 -0.04 7.15 7.41 2dj5A1 TYR 63 HE2 0.12 -0.00 -0.06 -0.04 6.85 6.86 2dj5A1 VAL 64 H 0.01 0.93 0.45 -0.55 8.24 9.09 2dj5A1 VAL 64 HA -0.06 0.17 1.07 -0.75 4.13 4.55 2dj5A1 VAL 64 HB -0.12 -0.03 0.14 -0.04 2.12 2.08 2dj5A1 VAL 64 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 2dj5A1 VAL 64 HG23 -0.17 0.02 -0.20 -0.04 0.95 0.56 2dj5A1 VAL 65 H -0.06 0.77 0.31 -0.55 8.24 8.71 2dj5A1 VAL 65 HA -0.01 0.25 0.88 -0.75 4.13 4.50 2dj5A1 VAL 65 HB -0.08 -0.02 0.08 -0.04 2.12 2.05 2dj5A1 VAL 65 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.67 2dj5A1 VAL 65 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.66 2dj5A1 PRO 66 HA 0.19 0.19 0.73 -0.51 4.44 5.04 2dj5A1 PRO 66 HB2 0.25 -0.13 0.08 -0.04 2.28 2.44 2dj5A1 PRO 66 HB3 0.26 -0.00 0.00 -0.04 2.02 2.24 2dj5A1 PRO 66 HG2 0.01 0.04 -0.09 -0.04 2.03 1.95 2dj5A1 PRO 66 HG3 0.04 0.09 -0.04 -0.04 2.03 2.08 2dj5A1 PRO 66 HD2 0.02 0.19 -0.20 -0.04 3.68 3.64 2dj5A1 PRO 66 HD3 0.02 0.35 0.12 -0.04 3.65 4.09 2dj5A1 LEU 67 H -0.09 0.92 0.34 -0.55 8.37 8.99 2dj5A1 LEU 67 HA -0.12 0.02 0.54 -0.75 4.35 4.03 2dj5A1 LEU 67 HB2 -0.18 0.06 0.06 -0.04 1.64 1.55 2dj5A1 LEU 67 HB3 -0.29 -0.08 0.26 -0.04 1.64 1.48 2dj5A1 LEU 67 HG -0.19 -0.06 0.02 -0.04 1.64 1.36 2dj5A1 LEU 67 HD13 -0.19 0.01 -0.04 -0.04 0.93 0.67 2dj5A1 LEU 67 HD23 -0.19 0.00 -0.04 -0.04 0.89 0.62 2dj5A1 PHE 68 H 0.06 0.53 0.25 -0.55 8.34 8.62 2dj5A1 PHE 68 HA 0.00 0.14 0.87 -0.75 4.62 4.88 2dj5A1 PHE 68 HB2 -0.06 0.08 -0.07 -0.04 3.15 3.06 2dj5A1 PHE 68 HB3 -0.05 -0.04 0.04 -0.04 3.06 2.97 2dj5A1 PHE 68 HD2 -0.01 -0.06 -0.14 -0.04 7.28 7.03 2dj5A1 PHE 68 HE2 0.03 0.04 -0.15 -0.04 7.38 7.26 2dj5A1 PHE 68 HZ 0.27 0.00 -0.35 -0.04 7.32 7.20 2dj5A1 ILE 69 H 0.14 0.14 0.18 -0.55 8.25 8.15 2dj5A1 ILE 69 HA 0.01 0.08 0.76 -0.75 4.18 4.28 2dj5A1 ILE 69 HB 0.04 -0.03 0.14 -0.04 1.89 2.01 2dj5A1 ILE 69 HG12 0.03 -0.05 0.00 -0.04 1.49 1.43 2dj5A1 ILE 69 HG13 0.02 0.06 0.01 -0.04 1.21 1.26 2dj5A1 ILE 69 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 2dj5A1 ILE 69 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 2dj5A1 SER 70 H 0.06 0.05 0.10 -0.55 8.46 8.13 2dj5A1 SER 70 HA -0.01 0.28 0.91 -0.75 4.49 4.90 2dj5A1 SER 70 HB2 0.03 0.06 -0.08 -0.04 3.95 3.92 2dj5A1 SER 70 HB3 0.02 0.09 -0.08 -0.04 3.93 3.92 2dj5A1 TYR 71 H 0.10 0.22 0.08 -0.55 8.29 8.14 2dj5A1 TYR 71 HA -0.03 0.16 0.74 -0.75 4.56 4.67 2dj5A1 TYR 71 HB2 -0.01 0.00 0.18 -0.04 3.06 3.20 2dj5A1 TYR 71 HB3 -0.01 0.02 0.14 -0.04 2.98 3.08 2dj5A1 TYR 71 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 2dj5A1 TYR 71 HE2 0.00 0.14 0.04 -0.04 6.85 7.00 2dj5A1 GLY 72 H -0.04 0.38 -0.39 -0.55 8.43 7.83 2dj5A1 GLY 72 HA2 0.02 0.22 0.72 -0.51 4.01 4.46 2dj5A1 GLY 72 HA3 -0.03 0.03 0.28 -0.51 4.01 3.79 2dj5A1 LEU 73 H 0.03 0.25 0.13 -0.55 8.37 8.23 2dj5A1 LEU 73 HA 0.02 0.10 0.23 -0.75 4.35 3.95 2dj5A1 LEU 73 HB2 0.09 0.00 0.06 -0.04 1.64 1.76 2dj5A1 LEU 73 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 2dj5A1 LEU 73 HG 0.03 -0.07 0.16 -0.04 1.64 1.73 2dj5A1 LEU 73 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 2dj5A1 LEU 73 HD23 0.02 0.03 0.03 -0.04 0.89 0.92 2dj5A1 HIS 74 H 0.17 0.08 -0.42 -0.55 8.41 7.69 2dj5A1 HIS 74 HA -0.11 -0.03 0.45 -0.75 4.63 4.19 2dj5A1 HIS 74 HB2 -0.48 0.00 0.07 -0.04 3.26 2.81 2dj5A1 HIS 74 HB3 -0.53 0.06 -0.01 -0.04 3.20 2.69 2dj5A1 HIS 74 HD2 0.28 0.04 -0.01 -0.04 6.97 7.24 2dj5A1 HIS 74 HE1 0.05 0.06 -0.00 -0.04 7.75 7.81 2dj5A1 VAL 75 H -0.14 0.75 -0.03 -0.55 8.24 8.27 2dj5A1 VAL 75 HA -0.12 0.10 0.44 -0.75 4.13 3.80 2dj5A1 VAL 75 HB -0.07 -0.02 0.14 -0.04 2.12 2.13 2dj5A1 VAL 75 HG13 -0.05 0.03 -0.05 -0.04 0.97 0.87 2dj5A1 VAL 75 HG23 -0.52 -0.02 0.00 -0.04 0.95 0.37 2dj5A1 THR 76 H 0.03 0.12 -0.22 -0.55 8.28 7.66 2dj5A1 THR 76 HA 0.07 0.46 0.71 -0.75 4.39 4.87 2dj5A1 THR 76 HB 0.01 -0.08 0.05 -0.04 4.32 4.26 2dj5A1 THR 76 HG23 0.09 0.03 -0.24 -0.04 1.22 1.06 2dj5A1 GLU 77 H -0.01 0.38 -0.28 -0.55 8.60 8.15 2dj5A1 GLU 77 HA 0.00 0.18 0.85 -0.75 4.29 4.58 2dj5A1 GLU 77 HB2 0.00 -0.14 -0.02 -0.04 2.09 1.89 2dj5A1 GLU 77 HB3 -0.02 -0.17 0.19 -0.04 1.99 1.95 2dj5A1 GLU 77 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.24 2dj5A1 GLU 77 HG3 -0.00 0.07 0.02 -0.04 2.34 2.39 2dj5A1 ASP 78 H -0.06 0.18 0.11 -0.55 8.40 8.08 2dj5A1 ASP 78 HA -0.06 0.05 0.38 -0.75 4.63 4.25 2dj5A1 ASP 78 HB2 -0.17 0.04 0.29 -0.04 2.71 2.83 2dj5A1 ASP 78 HB3 -0.15 0.05 0.11 -0.04 2.70 2.67 2dj5A1 LEU 79 H -0.06 0.58 0.07 -0.55 8.37 8.41 2dj5A1 LEU 79 HA -0.05 -0.03 0.38 -0.75 4.35 3.89 2dj5A1 LEU 79 HB2 -0.03 -0.12 0.10 -0.04 1.64 1.55 2dj5A1 LEU 79 HB3 -0.04 0.17 0.14 -0.04 1.64 1.88 2dj5A1 LEU 79 HG -0.09 0.04 -0.35 -0.04 1.64 1.19 2dj5A1 LEU 79 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 2dj5A1 LEU 79 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 2dj5A1 PRO 80 HA 0.03 0.00 0.42 -0.51 4.44 4.38 2dj5A1 PRO 80 HB2 0.09 0.28 -0.39 -0.04 2.28 2.22 2dj5A1 PRO 80 HB3 0.12 0.07 -0.14 -0.04 2.02 2.03 2dj5A1 PRO 80 HG2 0.03 0.06 -0.26 -0.04 2.03 1.82 2dj5A1 PRO 80 HG3 0.05 0.13 -0.12 -0.04 2.03 2.05 2dj5A1 PRO 80 HD2 -0.01 -0.19 -0.53 -0.04 3.68 2.91 2dj5A1 PRO 80 HD3 0.00 0.26 -0.03 -0.04 3.65 3.84 2dj5A1 ASP 81 H 0.01 0.53 -0.34 -0.55 8.40 8.05 2dj5A1 ASP 81 HA 0.04 0.03 0.44 -0.75 4.63 4.39 2dj5A1 ASP 81 HB2 -0.01 0.15 0.17 -0.04 2.71 2.97 2dj5A1 ASP 81 HB3 0.00 -0.07 -0.04 -0.04 2.70 2.55 2dj5A1 LEU 82 H -0.02 0.62 -0.01 -0.55 8.37 8.41 2dj5A1 LEU 82 HA -0.01 0.02 0.44 -0.75 4.35 4.05 2dj5A1 LEU 82 HB2 -0.06 0.16 0.16 -0.04 1.64 1.86 2dj5A1 LEU 82 HB3 -0.07 -0.15 0.17 -0.04 1.64 1.55 2dj5A1 LEU 82 HG -0.03 -0.06 0.08 -0.04 1.64 1.59 2dj5A1 LEU 82 HD13 -0.03 0.07 0.01 -0.04 0.93 0.93 2dj5A1 LEU 82 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.75 2dj5A1 LEU 83 H 0.02 0.20 -0.79 -0.55 8.37 7.25 2dj5A1 LEU 83 HA -0.14 0.09 0.66 -0.75 4.35 4.21 2dj5A1 LEU 83 HB2 -0.11 0.05 -0.12 -0.04 1.64 1.41 2dj5A1 LEU 83 HB3 -0.24 -0.04 -0.00 -0.04 1.64 1.32 2dj5A1 LEU 83 HG -0.24 -0.03 -0.59 -0.04 1.64 0.74 2dj5A1 LEU 83 HD13 -0.43 -0.01 -0.20 -0.04 0.93 0.25 2dj5A1 LEU 83 HD23 -0.63 -0.00 -0.18 -0.04 0.89 0.03 2dj5A1 GLY 84 H 0.11 0.25 0.04 -0.55 8.43 8.29 2dj5A1 GLY 84 HA2 0.11 -0.01 0.37 -0.51 4.01 3.97 2dj5A1 GLY 84 HA3 0.16 -0.01 0.46 -0.51 4.01 4.11 2dj5A1 PHE 85 H 0.27 0.77 0.06 -0.55 8.34 8.89 2dj5A1 PHE 85 HA 0.02 0.14 0.74 -0.75 4.62 4.77 2dj5A1 PHE 85 HB2 -0.00 -0.05 0.02 -0.04 3.15 3.07 2dj5A1 PHE 85 HB3 0.01 0.11 -0.08 -0.04 3.06 3.06 2dj5A1 PHE 85 HD2 0.03 0.09 -0.35 -0.04 7.28 7.00 2dj5A1 PHE 85 HE2 0.06 0.02 -0.34 -0.04 7.38 7.08 2dj5A1 PHE 85 HZ 0.03 -0.06 -0.36 -0.04 7.32 6.90 2dj5A1 PRO 86 HA 0.02 -0.05 0.38 -0.51 4.44 4.28 2dj5A1 PRO 86 HB2 0.02 0.16 -0.05 -0.04 2.28 2.37 2dj5A1 PRO 86 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 2dj5A1 PRO 86 HG2 0.07 0.05 0.01 -0.04 2.03 2.12 2dj5A1 PRO 86 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 2dj5A1 PRO 86 HD2 -0.15 0.06 0.15 -0.04 3.68 3.70 2dj5A1 PRO 86 HD3 -0.15 0.13 0.14 -0.04 3.65 3.73 2dj5A1 ARG 87 H 0.02 -0.01 0.16 -0.55 8.46 8.08 2dj5A1 ARG 87 HA 0.04 0.20 0.67 -0.75 4.34 4.49 2dj5A1 ARG 87 HB2 0.01 -0.11 0.11 -0.04 1.90 1.86 2dj5A1 ARG 87 HB3 0.01 0.09 0.23 -0.04 1.80 2.10 2dj5A1 ARG 87 HG2 0.02 0.09 0.11 -0.04 1.67 1.85 2dj5A1 ARG 87 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2dj5A1 ARG 87 HD2 0.01 -0.04 0.04 -0.04 3.22 3.18 2dj5A1 ARG 87 HD3 0.00 -0.03 0.06 -0.04 3.22 3.21 2dj5A1 GLY 88 H 0.01 0.39 0.33 -0.55 8.43 8.61 2dj5A1 GLY 88 HA2 -0.04 -0.11 0.31 -0.51 4.01 3.66 2dj5A1 GLY 88 HA3 -0.03 0.21 0.87 -0.51 4.01 4.54 2dj5A1 ARG 89 H -0.15 0.07 0.16 -0.55 8.46 7.98 2dj5A1 ARG 89 HA -0.67 0.04 0.53 -0.75 4.34 3.48 2dj5A1 ARG 89 HB2 -0.28 0.03 0.01 -0.04 1.90 1.62 2dj5A1 ARG 89 HB3 -0.83 -0.04 0.08 -0.04 1.80 0.97 2dj5A1 ARG 89 HG2 -0.24 -0.04 0.09 -0.04 1.67 1.44 2dj5A1 ARG 89 HG3 -0.25 0.01 0.04 -0.04 1.67 1.44 2dj5A1 ARG 89 HD2 -1.18 -0.02 0.05 -0.04 3.22 2.03 2dj5A1 ARG 89 HD3 -0.40 -0.01 -0.04 -0.04 3.22 2.73 2dj5A1 GLY 90 H 0.02 0.02 0.10 -0.55 8.43 8.03 2dj5A1 GLY 90 HA2 0.09 -0.11 0.29 -0.51 4.01 3.78 2dj5A1 GLY 90 HA3 0.01 0.20 0.49 -0.51 4.01 4.20 2dj5A1 ILE 91 H 0.08 0.00 0.11 -0.55 8.25 7.89 2dj5A1 ILE 91 HA 0.10 0.27 0.58 -0.75 4.18 4.37 2dj5A1 ILE 91 HB 0.07 -0.03 0.08 -0.04 1.89 1.97 2dj5A1 ILE 91 HG12 0.08 -0.07 0.06 -0.04 1.49 1.52 2dj5A1 ILE 91 HG13 0.07 -0.03 0.08 -0.04 1.21 1.29 2dj5A1 ILE 91 HG23 0.10 0.01 -0.15 -0.04 0.93 0.85 2dj5A1 ILE 91 HD13 0.07 0.00 0.01 -0.04 0.88 0.92 2dj5A1 LYS 92 H 0.12 0.62 0.26 -0.55 8.42 8.87 2dj5A1 LYS 92 HA 0.12 0.10 0.78 -0.75 4.32 4.57 2dj5A1 LYS 92 HB2 0.28 -0.09 0.12 -0.04 1.87 2.13 2dj5A1 LYS 92 HB3 0.26 -0.01 -0.00 -0.04 1.79 1.99 2dj5A1 LYS 92 HG2 0.09 0.02 -0.31 -0.04 1.46 1.22 2dj5A1 LYS 92 HG3 0.11 0.20 -0.42 -0.04 1.46 1.31 2dj5A1 LYS 92 HD2 0.18 -0.14 -0.10 -0.04 1.69 1.59 2dj5A1 LYS 92 HD3 0.11 0.08 -0.18 -0.04 1.68 1.65 2dj5A1 LYS 92 HE2 0.06 -0.06 -0.35 -0.04 2.99 2.60 2dj5A1 LYS 92 HE3 0.08 0.02 -0.45 -0.04 2.99 2.60 2dj5A1 GLU 93 H 0.11 0.21 0.13 -0.55 8.60 8.49 2dj5A1 GLU 93 HA 0.30 0.28 1.12 -0.75 4.29 5.24 2dj5A1 GLU 93 HB2 0.10 0.13 0.17 -0.04 2.09 2.45 2dj5A1 GLU 93 HB3 0.12 -0.09 0.02 -0.04 1.99 2.00 2dj5A1 GLU 93 HG2 0.07 -0.05 0.06 -0.04 2.34 2.38 2dj5A1 GLU 93 HG3 0.06 0.03 -0.04 -0.04 2.34 2.34 2dj5A1 GLY 94 H 0.35 0.60 0.27 -0.55 8.43 9.10 2dj5A1 GLY 94 HA2 -0.04 0.06 0.48 -0.51 4.01 4.01 2dj5A1 GLY 94 HA3 -0.34 0.04 0.42 -0.51 4.01 3.62 2dj5A1 GLU 95 H -0.08 0.25 0.21 -0.55 8.60 8.44 2dj5A1 GLU 95 HA 0.18 0.23 1.14 -0.75 4.29 5.08 2dj5A1 GLU 95 HB2 0.01 -0.06 0.04 -0.04 2.09 2.05 2dj5A1 GLU 95 HB3 0.05 -0.07 -0.11 -0.04 1.99 1.82 2dj5A1 GLU 95 HG2 0.05 0.10 -0.13 -0.04 2.34 2.33 2dj5A1 GLU 95 HG3 0.02 -0.07 -0.27 -0.04 2.34 1.98 2dj5A1 PHE 96 H 0.25 0.69 0.19 -0.55 8.34 8.91 2dj5A1 PHE 96 HA 0.11 0.16 0.93 -0.75 4.62 5.07 2dj5A1 PHE 96 HB2 0.20 0.05 -0.09 -0.04 3.15 3.27 2dj5A1 PHE 96 HB3 0.06 0.01 0.05 -0.04 3.06 3.14 2dj5A1 PHE 96 HD2 0.07 0.12 -0.04 -0.04 7.28 7.40 2dj5A1 PHE 96 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 2dj5A1 PHE 96 HZ 0.02 -0.06 -0.00 -0.04 7.32 7.23 2dj5A1 GLU 97 H -0.31 0.19 0.08 -0.55 8.60 8.01 2dj5A1 GLU 97 HA -0.23 0.01 0.34 -0.75 4.29 3.66 2dj5A1 GLU 97 HB2 -0.56 0.07 -0.26 -0.04 2.09 1.29 2dj5A1 GLU 97 HB3 -0.21 0.05 0.19 -0.04 1.99 1.97 2dj5A1 GLU 97 HG2 -0.29 -0.01 0.05 -0.04 2.34 2.05 2dj5A1 GLU 97 HG3 -0.79 -0.02 0.04 -0.04 2.34 1.53 2dj5A1 GLY 98 H -0.05 0.02 -0.27 -0.55 8.43 7.59 2dj5A1 GLY 98 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 2dj5A1 GLY 98 HA3 -0.02 0.03 0.17 -0.51 4.01 3.68 2dj5A1 LYS 99 H 0.04 0.54 -0.49 -0.55 8.42 7.96 2dj5A1 LYS 99 HA 0.03 0.18 0.82 -0.75 4.32 4.59 2dj5A1 LYS 99 HB2 0.10 -0.00 0.03 -0.04 1.87 1.96 2dj5A1 LYS 99 HB3 0.04 0.08 0.04 -0.04 1.79 1.91 2dj5A1 LYS 99 HG2 0.02 0.00 0.06 -0.04 1.46 1.51 2dj5A1 LYS 99 HG3 0.04 0.04 -0.06 -0.04 1.46 1.43 2dj5A1 LYS 99 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 2dj5A1 LYS 99 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 2dj5A1 LYS 99 HE2 0.09 -0.11 -0.07 -0.04 2.99 2.86 2dj5A1 LYS 99 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2dj5A1 LYS 100 H 0.02 0.39 0.22 -0.55 8.42 8.50 2dj5A1 LYS 100 HA 0.07 0.13 0.94 -0.75 4.32 4.71 2dj5A1 LYS 100 HB2 0.02 -0.04 0.09 -0.04 1.87 1.89 2dj5A1 LYS 100 HB3 -0.01 0.05 0.19 -0.04 1.79 1.98 2dj5A1 LYS 100 HG2 -0.02 -0.11 -0.17 -0.04 1.46 1.12 2dj5A1 LYS 100 HG3 0.04 0.22 0.08 -0.04 1.46 1.76 2dj5A1 LYS 100 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2dj5A1 LYS 100 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 2dj5A1 LYS 100 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.90 2dj5A1 LYS 100 HE3 0.04 0.04 -0.07 -0.04 2.99 2.95 2dj5A1 VAL 101 H 0.15 0.64 0.38 -0.55 8.24 8.86 2dj5A1 VAL 101 HA -0.06 0.22 0.98 -0.75 4.13 4.52 2dj5A1 VAL 101 HB 0.22 -0.05 -0.09 -0.04 2.12 2.16 2dj5A1 VAL 101 HG13 -0.33 -0.01 -0.27 -0.04 0.97 0.32 2dj5A1 VAL 101 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 2dj5A1 VAL 102 H -0.11 0.71 0.33 -0.55 8.24 8.62 2dj5A1 VAL 102 HA 0.11 0.24 1.02 -0.75 4.13 4.75 2dj5A1 VAL 102 HB 0.07 -0.07 0.10 -0.04 2.12 2.18 2dj5A1 VAL 102 HG13 0.17 -0.02 -0.28 -0.04 0.97 0.81 2dj5A1 VAL 102 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 2dj5A1 ILE 103 H 0.05 0.90 0.31 -0.55 8.25 8.97 2dj5A1 ILE 103 HA -0.05 0.07 0.99 -0.75 4.18 4.44 2dj5A1 ILE 103 HB 0.04 -0.02 0.24 -0.04 1.89 2.11 2dj5A1 ILE 103 HG12 -0.39 -0.07 -0.10 -0.04 1.49 0.89 2dj5A1 ILE 103 HG13 -0.45 0.06 -0.02 -0.04 1.21 0.77 2dj5A1 ILE 103 HG23 -0.02 0.05 -0.06 -0.04 0.93 0.85 2dj5A1 ILE 103 HD13 -0.30 0.00 -0.13 -0.04 0.88 0.41 2dj5A1 CYS 104 H 0.04 0.67 0.30 -0.55 8.50 8.97 2dj5A1 CYS 104 HA 0.08 -0.01 0.53 -0.75 4.58 4.43 2dj5A1 CYS 104 HB2 0.03 0.07 0.05 -0.04 2.97 3.08 2dj5A1 CYS 104 HB3 0.04 -0.08 0.11 -0.04 2.97 3.00 2dj5A1 GLU 105 H 0.05 0.03 0.11 -0.55 8.60 8.24 2dj5A1 GLU 105 HA 0.07 0.14 0.52 -0.75 4.29 4.27 2dj5A1 GLU 105 HB2 0.04 -0.02 0.06 -0.04 2.09 2.12 2dj5A1 GLU 105 HB3 0.04 0.05 0.07 -0.04 1.99 2.10 2dj5A1 GLU 105 HG2 0.20 -0.01 -0.11 -0.04 2.34 2.38 2dj5A1 GLU 105 HG3 0.09 -0.03 0.02 -0.04 2.34 2.38 2dj5A1 PRO 106 HA -0.02 0.29 0.64 -0.51 4.44 4.84 2dj5A1 PRO 106 HB2 -0.11 0.05 -0.15 -0.04 2.28 2.04 2dj5A1 PRO 106 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 2dj5A1 PRO 106 HG2 -0.61 -0.04 -0.09 -0.04 2.03 1.25 2dj5A1 PRO 106 HG3 -0.89 -0.01 -0.16 -0.04 2.03 0.94 2dj5A1 PRO 106 HD2 -0.51 0.01 0.19 -0.04 3.68 3.33 2dj5A1 PRO 106 HD3 -0.36 0.22 0.14 -0.04 3.65 3.62 2dj5A1 ILE 107 H -0.02 0.24 0.30 -0.55 8.25 8.23 2dj5A1 ILE 107 HA -0.02 0.09 0.42 -0.75 4.18 3.92 2dj5A1 ILE 107 HB -0.02 -0.06 0.05 -0.04 1.89 1.82 2dj5A1 ILE 107 HG12 -0.04 -0.02 0.10 -0.04 1.49 1.49 2dj5A1 ILE 107 HG13 -0.02 0.04 -0.23 -0.04 1.21 0.96 2dj5A1 ILE 107 HG23 -0.05 0.04 0.00 -0.04 0.93 0.87 2dj5A1 ILE 107 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 2dj5A1 GLY 108 H -0.03 0.40 -0.03 -0.55 8.43 8.23 2dj5A1 GLY 108 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.79 2dj5A1 GLY 108 HA3 -0.02 0.36 0.47 -0.51 4.01 4.31 2dj5A1 GLU 109 H -0.04 0.16 -0.16 -0.55 8.60 8.01 2dj5A1 GLU 109 HA -0.03 0.10 0.48 -0.75 4.29 4.08 2dj5A1 GLU 109 HB2 -0.03 0.04 0.04 -0.04 2.09 2.09 2dj5A1 GLU 109 HB3 -0.07 -0.02 0.13 -0.04 1.99 1.99 2dj5A1 GLU 109 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 2dj5A1 GLU 109 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 2dj5A1 ASP 110 H -0.02 0.59 -0.25 -0.55 8.40 8.17 2dj5A1 ASP 110 HA -0.16 0.06 0.35 -0.75 4.63 4.13 2dj5A1 ASP 110 HB2 0.01 0.22 0.17 -0.04 2.71 3.07 2dj5A1 ASP 110 HB3 0.09 -0.17 0.09 -0.04 2.70 2.66 2dj5A1 TYR 111 H -0.26 0.20 0.22 -0.55 8.29 7.90 2dj5A1 TYR 111 HA 0.02 0.10 0.48 -0.75 4.56 4.41 2dj5A1 TYR 111 HB2 -0.19 -0.01 0.12 -0.04 3.06 2.94 2dj5A1 TYR 111 HB3 0.02 0.02 0.03 -0.04 2.98 3.02 2dj5A1 TYR 111 HD2 -0.05 -0.01 0.07 -0.04 7.15 7.12 2dj5A1 TYR 111 HE2 -0.02 0.02 0.03 -0.04 6.85 6.84 2dj5A1 PHE 112 H 0.10 0.10 -0.20 -0.55 8.34 7.79 2dj5A1 PHE 112 HA 0.18 0.08 0.39 -0.75 4.62 4.52 2dj5A1 PHE 112 HB2 0.05 -0.02 0.03 -0.04 3.15 3.17 2dj5A1 PHE 112 HB3 0.05 0.07 -0.06 -0.04 3.06 3.07 2dj5A1 PHE 112 HD2 0.04 -0.01 0.00 -0.04 7.28 7.28 2dj5A1 PHE 112 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 2dj5A1 PHE 112 HZ -0.00 0.04 -0.02 -0.04 7.32 7.29 2dj5A1 VAL 113 H 0.16 0.25 -0.33 -0.55 8.24 7.77 2dj5A1 VAL 113 HA 0.09 0.01 0.46 -0.75 4.13 3.94 2dj5A1 VAL 113 HB 0.04 0.32 0.12 -0.04 2.12 2.56 2dj5A1 VAL 113 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2dj5A1 VAL 113 HG23 0.04 -0.05 -0.11 -0.04 0.95 0.79 2dj5A1 THR 114 H 0.10 0.34 -0.09 -0.55 8.28 8.07 2dj5A1 THR 114 HA -0.01 0.01 0.45 -0.75 4.39 4.09 2dj5A1 THR 114 HB 0.04 0.14 0.19 -0.04 4.32 4.65 2dj5A1 THR 114 HG23 -0.09 -0.02 0.00 -0.04 1.22 1.07 2dj5A1 TYR 115 H 0.26 0.63 -0.07 -0.55 8.29 8.56 2dj5A1 TYR 115 HA 0.06 -0.03 0.44 -0.75 4.56 4.28 2dj5A1 TYR 115 HB2 0.19 0.05 0.11 -0.04 3.06 3.37 2dj5A1 TYR 115 HB3 0.15 -0.00 -0.02 -0.04 2.98 3.06 2dj5A1 TYR 115 HD2 0.10 0.03 -0.02 -0.04 7.15 7.22 2dj5A1 TYR 115 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 2dj5A1 ALA 116 H 0.17 0.49 -0.23 -0.55 8.40 8.27 2dj5A1 ALA 116 HA 0.10 0.01 0.46 -0.75 4.34 4.15 2dj5A1 ALA 116 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 2dj5A1 ILE 117 H 0.01 0.55 -0.13 -0.55 8.25 8.14 2dj5A1 ILE 117 HA -0.03 0.01 0.46 -0.75 4.18 3.86 2dj5A1 ILE 117 HB -0.06 0.26 0.27 -0.04 1.89 2.33 2dj5A1 ILE 117 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.40 2dj5A1 ILE 117 HG13 -0.00 0.12 0.08 -0.04 1.21 1.37 2dj5A1 ILE 117 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.69 2dj5A1 ILE 117 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.80 2dj5A1 LEU 118 H -0.13 0.49 0.05 -0.55 8.37 8.24 2dj5A1 LEU 118 HA -0.41 -0.01 0.43 -0.75 4.35 3.61 2dj5A1 LEU 118 HB2 -0.11 0.10 0.18 -0.04 1.64 1.77 2dj5A1 LEU 118 HB3 -0.38 -0.04 0.03 -0.04 1.64 1.21 2dj5A1 LEU 118 HG -0.24 0.08 0.06 -0.04 1.64 1.50 2dj5A1 LEU 118 HD13 -0.41 -0.01 -0.03 -0.04 0.93 0.44 2dj5A1 LEU 118 HD23 -0.22 -0.01 0.03 -0.04 0.89 0.65 2dj5A1 ASN 119 H 0.02 0.79 -0.21 -0.55 8.53 8.58 2dj5A1 ASN 119 HA 0.11 -0.12 0.46 -0.75 4.76 4.45 2dj5A1 ASN 119 HB2 0.17 0.09 0.11 -0.04 2.88 3.21 2dj5A1 ASN 119 HB3 0.09 0.10 0.06 -0.04 2.79 2.99 2dj5A1 ASN 119 HD21 0.08 0.31 -0.03 -0.04 7.03 7.35 2dj5A1 ASN 119 HD22 0.07 0.02 -0.06 -0.04 7.74 7.73 2dj5A1 SER 120 H -0.04 0.49 -0.33 -0.55 8.46 8.04 2dj5A1 SER 120 HA 0.00 0.01 0.52 -0.75 4.49 4.27 2dj5A1 SER 120 HB2 -0.01 -0.00 0.16 -0.04 3.95 4.06 2dj5A1 SER 120 HB3 -0.05 0.18 0.18 -0.04 3.93 4.20 2dj5A1 VAL 121 H -0.16 0.29 -0.08 -0.55 8.24 7.74 2dj5A1 VAL 121 HA -0.03 0.09 0.80 -0.75 4.13 4.23 2dj5A1 VAL 121 HB -0.45 0.08 0.21 -0.04 2.12 1.92 2dj5A1 VAL 121 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2dj5A1 VAL 121 HG23 -0.13 -0.00 0.04 -0.04 0.95 0.81 2dj5A1 PHE 122 H -0.23 0.62 0.19 -0.55 8.34 8.37 2dj5A1 PHE 122 HA 0.02 0.03 0.24 -0.75 4.62 4.16 2dj5A1 PHE 122 HB2 0.05 -0.06 0.03 -0.04 3.15 3.12 2dj5A1 PHE 122 HB3 0.04 -0.05 -0.02 -0.04 3.06 2.99 2dj5A1 PHE 122 HD2 0.06 0.00 -0.09 -0.04 7.28 7.20 2dj5A1 PHE 122 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 2dj5A1 PHE 122 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 2dj5A1 ARG 123 H 0.12 0.63 -0.12 -0.55 8.46 8.53 2dj5A1 ARG 123 HA 0.08 0.15 0.30 -0.75 4.34 4.11 2dj5A1 ARG 123 HB2 0.07 0.06 -0.17 -0.04 1.90 1.83 2dj5A1 ARG 123 HB3 0.05 -0.12 0.11 -0.04 1.80 1.80 2dj5A1 ARG 123 HG2 0.04 0.06 -0.02 -0.04 1.67 1.71 2dj5A1 ARG 123 HG3 0.05 0.22 -0.46 -0.04 1.67 1.44 2dj5A1 ARG 123 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2dj5A1 ARG 123 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2dj5A1 ILE 124 H 0.15 -0.02 -0.26 -0.55 8.25 7.57 2dj5A1 ILE 124 HA 0.05 0.04 0.46 -0.75 4.18 3.98 2dj5A1 ILE 124 HB 0.09 -0.02 0.04 -0.04 1.89 1.96 2dj5A1 ILE 124 HG12 0.15 -0.04 -0.05 -0.04 1.49 1.50 2dj5A1 ILE 124 HG13 0.06 -0.02 -0.02 -0.04 1.21 1.19 2dj5A1 ILE 124 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.81 2dj5A1 ILE 124 HD13 0.00 0.03 -0.03 -0.04 0.88 0.84 2dj5A1 GLY 125 H 0.03 0.10 0.10 -0.55 8.43 8.11 2dj5A1 GLY 125 HA2 0.02 0.01 0.19 -0.51 4.01 3.72 2dj5A1 GLY 125 HA3 0.02 0.06 0.19 -0.51 4.01 3.77