============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 7 0.900 18.049 -24.152 -40.771 -99.200 -91.000 PHE 19 1.000 31.485 -26.512 -40.326 -99.200 -91.000 PHE 34 1.000 41.627 -21.896 -35.049 -99.200 -91.000 TYR 44 0.840 39.662 -26.873 -31.408 -99.200 -91.000 TRP 71 1.040 24.931 -38.053 -33.115 -99.200 -91.000 TRP6 71 1.020 24.089 -39.980 -32.021 -99.200 -91.000 HIS 78 0.900 39.335 -34.511 -40.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dj3D1 VAL 13 HA -0.01 0.09 0.31 -0.75 4.13 3.77 3dj3D1 GLN 14 H -0.02 0.24 0.06 -0.55 8.47 8.19 3dj3D1 GLN 14 HA -0.02 0.13 0.62 -0.75 4.36 4.33 3dj3D1 GLN 14 HB2 -0.02 0.12 -0.25 -0.04 2.15 1.96 3dj3D1 GLN 14 HB3 -0.03 -0.09 -0.14 -0.04 2.02 1.72 3dj3D1 GLN 14 HG2 -0.02 -0.03 -0.19 -0.04 2.40 2.12 3dj3D1 GLN 14 HG3 -0.02 0.03 0.02 -0.04 2.39 2.38 3dj3D1 GLN 14 HE21 -0.02 0.08 -0.04 -0.04 6.97 6.94 3dj3D1 GLN 14 HE22 -0.02 0.03 -0.22 -0.04 7.69 7.44 3dj3D1 ARG 15 H -0.02 0.21 0.09 -0.55 8.46 8.18 3dj3D1 ARG 15 HA -0.04 0.24 1.01 -0.75 4.34 4.80 3dj3D1 ARG 15 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.82 3dj3D1 ARG 15 HB3 -0.02 -0.00 0.19 -0.04 1.80 1.93 3dj3D1 ARG 15 HG2 -0.03 0.09 -0.26 -0.04 1.67 1.42 3dj3D1 ARG 15 HG3 -0.04 -0.04 -0.08 -0.04 1.67 1.47 3dj3D1 ARG 15 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3dj3D1 ARG 15 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.13 3dj3D1 VAL 16 H -0.05 0.41 0.20 -0.55 8.24 8.25 3dj3D1 VAL 16 HA -0.03 0.19 0.62 -0.75 4.13 4.16 3dj3D1 VAL 16 HB -0.08 -0.08 0.07 -0.04 2.12 1.98 3dj3D1 VAL 16 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.64 3dj3D1 VAL 16 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.63 3dj3D1 GLU 17 H -0.01 0.26 0.14 -0.55 8.60 8.45 3dj3D1 GLU 17 HA -0.06 0.19 1.10 -0.75 4.29 4.76 3dj3D1 GLU 17 HB2 -0.02 0.00 -0.06 -0.04 2.09 1.96 3dj3D1 GLU 17 HB3 0.02 0.01 0.20 -0.04 1.99 2.18 3dj3D1 GLU 17 HG2 -0.16 -0.01 -0.15 -0.04 2.34 1.98 3dj3D1 GLU 17 HG3 -0.14 0.04 -0.16 -0.04 2.34 2.04 3dj3D1 ILE 18 H -0.06 0.34 0.17 -0.55 8.25 8.16 3dj3D1 ILE 18 HA 0.02 0.12 0.63 -0.75 4.18 4.20 3dj3D1 ILE 18 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 3dj3D1 ILE 18 HG12 0.00 0.18 0.01 -0.04 1.49 1.63 3dj3D1 ILE 18 HG13 -0.04 -0.09 -0.06 -0.04 1.21 0.99 3dj3D1 ILE 18 HG23 0.07 -0.00 -0.34 -0.04 0.93 0.62 3dj3D1 ILE 18 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 3dj3D1 HIS 19 H 0.13 0.21 0.25 -0.55 8.41 8.47 3dj3D1 HIS 19 HA 0.02 0.22 1.03 -0.75 4.63 5.14 3dj3D1 HIS 19 HB2 0.01 -0.06 0.23 -0.04 3.26 3.40 3dj3D1 HIS 19 HB3 0.01 0.05 0.08 -0.04 3.20 3.30 3dj3D1 HIS 19 HD2 0.01 0.00 -0.00 -0.04 6.97 6.93 3dj3D1 HIS 19 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 3dj3D1 LYS 20 H 0.04 0.64 0.21 -0.55 8.42 8.75 3dj3D1 LYS 20 HA 0.05 0.09 0.64 -0.75 4.32 4.35 3dj3D1 LYS 20 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 3dj3D1 LYS 20 HB3 0.03 -0.08 -0.06 -0.04 1.79 1.64 3dj3D1 LYS 20 HG2 0.04 0.04 -0.30 -0.04 1.46 1.19 3dj3D1 LYS 20 HG3 0.03 -0.11 -0.22 -0.04 1.46 1.12 3dj3D1 LYS 20 HD2 0.01 0.11 -0.06 -0.04 1.69 1.72 3dj3D1 LYS 20 HD3 0.01 -0.06 -0.25 -0.04 1.68 1.34 3dj3D1 LYS 20 HE2 0.03 -0.12 -0.14 -0.04 2.99 2.72 3dj3D1 LYS 20 HE3 0.01 -0.15 -0.36 -0.04 2.99 2.44 3dj3D1 LEU 21 H 0.04 0.30 0.34 -0.55 8.37 8.50 3dj3D1 LEU 21 HA 0.03 0.11 0.65 -0.75 4.35 4.39 3dj3D1 LEU 21 HB2 0.03 0.04 0.14 -0.04 1.64 1.81 3dj3D1 LEU 21 HB3 0.03 -0.13 0.11 -0.04 1.64 1.61 3dj3D1 LEU 21 HG 0.02 0.19 -0.13 -0.04 1.64 1.67 3dj3D1 LEU 21 HD13 0.02 -0.00 0.11 -0.04 0.93 1.01 3dj3D1 LEU 21 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3dj3D1 ARG 22 H 0.02 0.12 0.21 -0.55 8.46 8.26 3dj3D1 ARG 22 HA 0.01 0.32 0.89 -0.75 4.34 4.81 3dj3D1 ARG 22 HB2 0.02 0.05 0.03 -0.04 1.90 1.95 3dj3D1 ARG 22 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 3dj3D1 ARG 22 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 3dj3D1 ARG 22 HG3 0.01 -0.15 0.00 -0.04 1.67 1.49 3dj3D1 ARG 22 HD2 0.01 0.05 -0.16 -0.04 3.22 3.08 3dj3D1 ARG 22 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.11 3dj3D1 GLN 23 H 0.01 0.45 0.00 -0.55 8.47 8.39 3dj3D1 GLN 23 HA 0.01 0.09 0.57 -0.75 4.36 4.28 3dj3D1 GLN 23 HB2 0.01 0.04 -0.41 -0.04 2.15 1.74 3dj3D1 GLN 23 HB3 0.00 -0.08 0.08 -0.04 2.02 1.98 3dj3D1 GLN 23 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.32 3dj3D1 GLN 23 HG3 0.00 -0.05 0.08 -0.04 2.39 2.38 3dj3D1 GLN 23 HE21 0.00 0.00 0.01 -0.04 6.97 6.95 3dj3D1 GLN 23 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 3dj3D1 GLY 24 H 0.01 0.18 0.01 -0.55 8.43 8.08 3dj3D1 GLY 24 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 3dj3D1 GLY 24 HA3 0.00 0.09 0.69 -0.51 4.01 4.28 3dj3D1 GLU 25 H 0.00 0.20 0.22 -0.55 8.60 8.47 3dj3D1 GLU 25 HA 0.00 0.18 0.70 -0.75 4.29 4.42 3dj3D1 GLU 25 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 3dj3D1 GLU 25 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 3dj3D1 GLU 25 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 3dj3D1 GLU 25 HG3 -0.00 0.00 0.02 -0.04 2.34 2.33 3dj3D1 ASN 26 H 0.00 0.14 -0.14 -0.55 8.53 7.99 3dj3D1 ASN 26 HA -0.00 0.22 0.75 -0.75 4.76 4.98 3dj3D1 ASN 26 HB2 -0.01 0.09 -0.04 -0.04 2.88 2.88 3dj3D1 ASN 26 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.72 3dj3D1 ASN 26 HD21 0.00 -0.02 -0.18 -0.04 7.03 6.78 3dj3D1 ASN 26 HD22 -0.00 0.05 -0.37 -0.04 7.74 7.37 3dj3D1 LEU 27 H -0.00 0.26 0.16 -0.55 8.37 8.24 3dj3D1 LEU 27 HA 0.01 0.21 0.72 -0.75 4.35 4.54 3dj3D1 LEU 27 HB2 0.00 0.03 0.05 -0.04 1.64 1.68 3dj3D1 LEU 27 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 3dj3D1 LEU 27 HG 0.01 -0.04 -0.19 -0.04 1.64 1.38 3dj3D1 LEU 27 HD13 0.00 -0.09 -0.03 -0.04 0.93 0.78 3dj3D1 LEU 27 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 3dj3D1 ILE 28 H 0.02 1.12 0.31 -0.55 8.25 9.15 3dj3D1 ILE 28 HA -0.01 0.10 0.83 -0.75 4.18 4.35 3dj3D1 ILE 28 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 3dj3D1 ILE 28 HG12 -0.00 -0.02 -0.16 -0.04 1.49 1.26 3dj3D1 ILE 28 HG13 0.01 0.07 -0.36 -0.04 1.21 0.89 3dj3D1 ILE 28 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 3dj3D1 ILE 28 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 3dj3D1 LEU 29 H -0.02 0.04 0.20 -0.55 8.37 8.05 3dj3D1 LEU 29 HA 0.08 0.23 0.72 -0.75 4.35 4.63 3dj3D1 LEU 29 HB2 -0.15 -0.04 0.12 -0.04 1.64 1.53 3dj3D1 LEU 29 HB3 0.03 -0.02 -0.10 -0.04 1.64 1.50 3dj3D1 LEU 29 HG 0.00 0.08 -0.22 -0.04 1.64 1.46 3dj3D1 LEU 29 HD13 -0.13 0.06 -0.18 -0.04 0.93 0.65 3dj3D1 LEU 29 HD23 0.19 0.01 -0.09 -0.04 0.89 0.96 3dj3D1 GLY 30 H -0.00 0.03 0.15 -0.55 8.43 8.05 3dj3D1 GLY 30 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 3dj3D1 GLY 30 HA3 0.09 0.02 0.54 -0.51 4.01 4.15 3dj3D1 PHE 31 H -0.12 0.25 0.04 -0.55 8.34 7.96 3dj3D1 PHE 31 HA -0.00 0.07 0.39 -0.75 4.62 4.32 3dj3D1 PHE 31 HB2 -0.02 0.22 0.22 -0.04 3.15 3.53 3dj3D1 PHE 31 HB3 -0.01 0.04 -0.11 -0.04 3.06 2.94 3dj3D1 PHE 31 HD2 -0.02 0.06 -0.35 -0.04 7.28 6.93 3dj3D1 PHE 31 HE2 -0.03 0.02 -0.21 -0.04 7.38 7.13 3dj3D1 PHE 31 HZ -0.03 0.02 -0.16 -0.04 7.32 7.11 3dj3D1 SER 32 H 0.13 0.42 0.27 -0.55 8.46 8.73 3dj3D1 SER 32 HA -0.20 0.19 0.98 -0.75 4.49 4.71 3dj3D1 SER 32 HB2 0.04 -0.05 0.03 -0.04 3.95 3.93 3dj3D1 SER 32 HB3 0.01 0.12 0.06 -0.04 3.93 4.09 3dj3D1 ILE 33 H -0.04 0.16 0.18 -0.55 8.25 8.00 3dj3D1 ILE 33 HA 0.11 0.22 1.17 -0.75 4.18 4.93 3dj3D1 ILE 33 HB 0.00 0.05 0.15 -0.04 1.89 2.06 3dj3D1 ILE 33 HG12 -0.14 -0.06 0.03 -0.04 1.49 1.27 3dj3D1 ILE 33 HG13 -0.26 0.01 -0.26 -0.04 1.21 0.66 3dj3D1 ILE 33 HG23 0.17 -0.00 -0.21 -0.04 0.93 0.85 3dj3D1 ILE 33 HD13 -0.24 0.01 -0.13 -0.04 0.88 0.48 3dj3D1 GLY 34 H 0.11 0.41 0.36 -0.55 8.43 8.77 3dj3D1 GLY 34 HA2 0.35 0.13 0.60 -0.51 4.01 4.57 3dj3D1 GLY 34 HA3 0.19 0.04 0.32 -0.51 4.01 4.05 3dj3D1 GLY 35 H 0.18 0.13 0.13 -0.55 8.43 8.33 3dj3D1 GLY 35 HA2 0.15 0.05 0.29 -0.51 4.01 3.99 3dj3D1 GLY 35 HA3 0.16 0.37 0.76 -0.51 4.01 4.78 3dj3D1 GLY 36 H 0.07 0.33 -0.25 -0.55 8.43 8.04 3dj3D1 GLY 36 HA2 0.03 0.20 0.27 -0.51 4.01 4.01 3dj3D1 GLY 36 HA3 0.09 -0.11 0.71 -0.51 4.01 4.20 3dj3D1 ILE 37 H 0.03 0.76 0.24 -0.55 8.25 8.73 3dj3D1 ILE 37 HA 0.03 0.17 0.65 -0.75 4.18 4.28 3dj3D1 ILE 37 HB 0.02 0.01 0.16 -0.04 1.89 2.04 3dj3D1 ILE 37 HG12 0.02 -0.10 -0.49 -0.04 1.49 0.87 3dj3D1 ILE 37 HG13 0.02 -0.01 -0.25 -0.04 1.21 0.92 3dj3D1 ILE 37 HG23 0.02 0.06 0.01 -0.04 0.93 0.97 3dj3D1 ILE 37 HD13 0.01 0.03 -0.17 -0.04 0.88 0.71 3dj3D1 ASP 38 H 0.05 0.00 -0.63 -0.55 8.40 7.27 3dj3D1 ASP 38 HA 0.02 0.27 0.88 -0.75 4.63 5.04 3dj3D1 ASP 38 HB2 0.02 0.06 0.16 -0.04 2.71 2.90 3dj3D1 ASP 38 HB3 0.02 -0.06 -0.01 -0.04 2.70 2.61 3dj3D1 GLN 39 H 0.04 0.38 -0.08 -0.55 8.47 8.26 3dj3D1 GLN 39 HA 0.01 0.18 0.83 -0.75 4.36 4.63 3dj3D1 GLN 39 HB2 0.02 0.04 -0.05 -0.04 2.15 2.12 3dj3D1 GLN 39 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 3dj3D1 GLN 39 HG2 0.05 -0.36 -0.25 -0.04 2.40 1.79 3dj3D1 GLN 39 HG3 0.07 0.17 -0.18 -0.04 2.39 2.42 3dj3D1 GLN 39 HE21 -0.18 -0.01 -0.01 -0.04 6.97 6.73 3dj3D1 GLN 39 HE22 -0.01 -0.02 -0.12 -0.04 7.69 7.49 3dj3D1 ASP 40 H 0.01 0.12 0.10 -0.55 8.40 8.09 3dj3D1 ASP 40 HA 0.02 0.18 0.52 -0.75 4.63 4.60 3dj3D1 ASP 40 HB2 0.01 0.04 0.13 -0.04 2.71 2.86 3dj3D1 ASP 40 HB3 0.01 -0.03 0.18 -0.04 2.70 2.83 3dj3D1 PRO 41 HA 0.07 0.01 0.42 -0.51 4.44 4.43 3dj3D1 PRO 41 HB2 0.04 -0.02 0.07 -0.04 2.28 2.33 3dj3D1 PRO 41 HB3 0.07 0.25 0.14 -0.04 2.02 2.43 3dj3D1 PRO 41 HG2 0.04 0.13 0.00 -0.04 2.03 2.17 3dj3D1 PRO 41 HG3 0.06 0.05 0.06 -0.04 2.03 2.16 3dj3D1 PRO 41 HD2 0.03 0.02 0.25 -0.04 3.68 3.94 3dj3D1 PRO 41 HD3 0.03 0.39 0.46 -0.04 3.65 4.49 3dj3D1 SER 42 H 0.02 0.08 -0.29 -0.55 8.46 7.73 3dj3D1 SER 42 HA 0.01 0.08 0.25 -0.75 4.49 4.08 3dj3D1 SER 42 HB2 0.01 -0.03 -0.06 -0.04 3.95 3.84 3dj3D1 SER 42 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 3dj3D1 GLN 43 H 0.03 0.42 -0.53 -0.55 8.47 7.84 3dj3D1 GLN 43 HA 0.01 0.08 0.52 -0.75 4.36 4.22 3dj3D1 GLN 43 HB2 0.03 0.06 0.02 -0.04 2.15 2.22 3dj3D1 GLN 43 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 3dj3D1 GLN 43 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.34 3dj3D1 GLN 43 HG3 0.01 -0.07 -0.01 -0.04 2.39 2.29 3dj3D1 GLN 43 HE21 -0.00 -0.03 0.05 -0.04 6.97 6.95 3dj3D1 GLN 43 HE22 0.00 -0.01 0.03 -0.04 7.69 7.68 3dj3D1 ASN 44 H 0.05 0.55 -0.06 -0.55 8.53 8.53 3dj3D1 ASN 44 HA 0.11 0.04 0.67 -0.75 4.76 4.82 3dj3D1 ASN 44 HB2 0.14 -0.12 0.09 -0.04 2.88 2.95 3dj3D1 ASN 44 HB3 0.11 0.18 0.27 -0.04 2.79 3.31 3dj3D1 ASN 44 HD21 0.63 -0.00 -0.28 -0.04 7.03 7.34 3dj3D1 ASN 44 HD22 0.31 0.10 -0.06 -0.04 7.74 8.05 3dj3D1 PRO 45 HA -0.08 0.20 0.48 -0.51 4.44 4.53 3dj3D1 PRO 45 HB2 -0.24 0.01 0.05 -0.04 2.28 2.06 3dj3D1 PRO 45 HB3 -0.07 0.05 0.06 -0.04 2.02 2.03 3dj3D1 PRO 45 HG2 0.07 -0.01 -0.03 -0.04 2.03 2.02 3dj3D1 PRO 45 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 3dj3D1 PRO 45 HD2 0.15 -0.05 0.25 -0.04 3.68 3.99 3dj3D1 PRO 45 HD3 0.05 0.40 0.24 -0.04 3.65 4.30 3dj3D1 PHE 46 H 0.11 0.01 -0.41 -0.55 8.34 7.50 3dj3D1 PHE 46 HA -0.22 0.23 0.68 -0.75 4.62 4.56 3dj3D1 PHE 46 HB2 -0.27 -0.09 -0.10 -0.04 3.15 2.65 3dj3D1 PHE 46 HB3 -0.85 0.02 0.00 -0.04 3.06 2.19 3dj3D1 PHE 46 HD2 -0.10 0.00 -0.04 -0.04 7.28 7.11 3dj3D1 PHE 46 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.32 3dj3D1 PHE 46 HZ -0.00 -0.01 -0.10 -0.04 7.32 7.17 3dj3D1 SER 47 H -0.05 0.29 -0.44 -0.55 8.46 7.73 3dj3D1 SER 47 HA 0.05 -0.06 0.43 -0.75 4.49 4.16 3dj3D1 SER 47 HB2 0.08 0.03 0.07 -0.04 3.95 4.09 3dj3D1 SER 47 HB3 0.08 -0.00 0.11 -0.04 3.93 4.08 3dj3D1 GLU 48 H 0.06 0.03 0.16 -0.55 8.60 8.31 3dj3D1 GLU 48 HA -0.02 0.14 0.36 -0.75 4.29 4.02 3dj3D1 GLU 48 HB2 0.06 -0.14 0.14 -0.04 2.09 2.11 3dj3D1 GLU 48 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.94 3dj3D1 GLU 48 HG2 0.04 0.05 0.03 -0.04 2.34 2.41 3dj3D1 GLU 48 HG3 0.10 0.05 0.07 -0.04 2.34 2.51 3dj3D1 ASP 49 H 0.04 0.08 0.03 -0.55 8.40 8.00 3dj3D1 ASP 49 HA 0.01 0.25 0.54 -0.75 4.63 4.68 3dj3D1 ASP 49 HB2 0.01 -0.09 0.12 -0.04 2.71 2.71 3dj3D1 ASP 49 HB3 0.01 0.18 -0.14 -0.04 2.70 2.71 3dj3D1 LYS 50 H 0.01 0.19 0.11 -0.55 8.42 8.17 3dj3D1 LYS 50 HA 0.02 0.10 0.31 -0.75 4.32 3.99 3dj3D1 LYS 50 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 3dj3D1 LYS 50 HB3 0.01 0.04 -0.01 -0.04 1.79 1.80 3dj3D1 LYS 50 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 3dj3D1 LYS 50 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 3dj3D1 LYS 50 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 3dj3D1 LYS 50 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3dj3D1 LYS 50 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 3dj3D1 LYS 50 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 3dj3D1 THR 51 H 0.02 0.03 -0.28 -0.55 8.28 7.51 3dj3D1 THR 51 HA 0.03 0.20 0.59 -0.75 4.39 4.46 3dj3D1 THR 51 HB 0.02 0.04 0.13 -0.04 4.32 4.46 3dj3D1 THR 51 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 3dj3D1 ASP 52 H 0.05 0.46 -0.38 -0.55 8.40 7.98 3dj3D1 ASP 52 HA 0.07 0.08 0.61 -0.75 4.63 4.63 3dj3D1 ASP 52 HB2 0.08 -0.12 0.14 -0.04 2.71 2.77 3dj3D1 ASP 52 HB3 0.10 0.11 0.25 -0.04 2.70 3.13 3dj3D1 LYS 53 H 0.06 0.25 0.16 -0.55 8.42 8.34 3dj3D1 LYS 53 HA 0.08 0.22 0.73 -0.75 4.32 4.59 3dj3D1 LYS 53 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 3dj3D1 LYS 53 HB3 0.04 -0.07 -0.02 -0.04 1.79 1.71 3dj3D1 LYS 53 HG2 0.04 0.08 -0.05 -0.04 1.46 1.49 3dj3D1 LYS 53 HG3 0.04 0.06 -0.24 -0.04 1.46 1.27 3dj3D1 LYS 53 HD2 0.03 -0.01 0.07 -0.04 1.69 1.73 3dj3D1 LYS 53 HD3 0.03 -0.01 0.09 -0.04 1.68 1.74 3dj3D1 LYS 53 HE2 0.03 0.04 0.02 -0.04 2.99 3.03 3dj3D1 LYS 53 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 3dj3D1 GLY 54 H 0.13 0.07 -0.41 -0.55 8.43 7.67 3dj3D1 GLY 54 HA2 -0.07 0.18 0.51 -0.51 4.01 4.12 3dj3D1 GLY 54 HA3 -0.15 0.04 0.21 -0.51 4.01 3.61 3dj3D1 ILE 55 H -0.22 0.27 0.15 -0.55 8.25 7.91 3dj3D1 ILE 55 HA -0.05 0.25 0.80 -0.75 4.18 4.43 3dj3D1 ILE 55 HB -0.12 0.11 0.20 -0.04 1.89 2.04 3dj3D1 ILE 55 HG12 -0.07 0.08 0.10 -0.04 1.49 1.56 3dj3D1 ILE 55 HG13 -0.05 -0.03 0.02 -0.04 1.21 1.10 3dj3D1 ILE 55 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.72 3dj3D1 ILE 55 HD13 -0.05 -0.02 -0.23 -0.04 0.88 0.55 3dj3D1 TYR 56 H 0.10 0.34 0.26 -0.55 8.29 8.44 3dj3D1 TYR 56 HA -0.05 0.43 1.08 -0.75 4.56 5.26 3dj3D1 TYR 56 HB2 0.02 -0.09 -0.11 -0.04 3.06 2.85 3dj3D1 TYR 56 HB3 -0.22 -0.02 -0.05 -0.04 2.98 2.65 3dj3D1 TYR 56 HD2 0.02 0.10 -0.42 -0.04 7.15 6.80 3dj3D1 TYR 56 HE2 0.06 -0.05 -0.20 -0.04 6.85 6.61 3dj3D1 VAL 57 H -0.04 0.30 0.21 -0.55 8.24 8.16 3dj3D1 VAL 57 HA 0.13 0.18 0.74 -0.75 4.13 4.43 3dj3D1 VAL 57 HB -0.15 -0.18 0.30 -0.04 2.12 2.05 3dj3D1 VAL 57 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.64 3dj3D1 VAL 57 HG23 -0.19 0.03 -0.09 -0.04 0.95 0.66 3dj3D1 THR 58 H 0.08 0.51 0.34 -0.55 8.28 8.66 3dj3D1 THR 58 HA -0.04 0.10 0.59 -0.75 4.39 4.29 3dj3D1 THR 58 HB 0.11 0.00 -0.10 -0.04 4.32 4.29 3dj3D1 THR 58 HG23 0.17 -0.00 -0.13 -0.04 1.22 1.21 3dj3D1 ARG 59 H 0.09 0.33 0.15 -0.55 8.46 8.48 3dj3D1 ARG 59 HA 0.06 0.17 0.56 -0.75 4.34 4.38 3dj3D1 ARG 59 HB2 0.06 -0.13 -0.09 -0.04 1.90 1.71 3dj3D1 ARG 59 HB3 0.06 0.02 0.00 -0.04 1.80 1.84 3dj3D1 ARG 59 HG2 0.06 0.01 -0.07 -0.04 1.67 1.63 3dj3D1 ARG 59 HG3 0.08 0.51 -0.44 -0.04 1.67 1.78 3dj3D1 ARG 59 HD2 0.07 0.07 -0.18 -0.04 3.22 3.13 3dj3D1 ARG 59 HD3 0.06 -0.13 -0.24 -0.04 3.22 2.87 3dj3D1 VAL 60 H 0.06 0.30 0.10 -0.55 8.24 8.15 3dj3D1 VAL 60 HA 0.13 0.17 0.96 -0.75 4.13 4.64 3dj3D1 VAL 60 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 3dj3D1 VAL 60 HG13 0.04 0.11 0.03 -0.04 0.97 1.11 3dj3D1 VAL 60 HG23 0.01 -0.01 -0.39 -0.04 0.95 0.53 3dj3D1 SER 61 H 0.08 0.49 0.12 -0.55 8.46 8.60 3dj3D1 SER 61 HA 0.04 0.05 0.40 -0.75 4.49 4.23 3dj3D1 SER 61 HB2 0.05 -0.06 0.16 -0.04 3.95 4.06 3dj3D1 SER 61 HB3 0.03 0.06 -0.04 -0.04 3.93 3.94 3dj3D1 GLU 62 H 0.03 0.14 0.15 -0.55 8.60 8.37 3dj3D1 GLU 62 HA 0.02 0.14 0.58 -0.75 4.29 4.28 3dj3D1 GLU 62 HB2 0.02 0.00 0.18 -0.04 2.09 2.25 3dj3D1 GLU 62 HB3 0.02 -0.00 0.25 -0.04 1.99 2.22 3dj3D1 GLU 62 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 3dj3D1 GLU 62 HG3 0.02 0.04 -0.05 -0.04 2.34 2.30 3dj3D1 GLY 63 H 0.02 0.31 0.22 -0.55 8.43 8.44 3dj3D1 GLY 63 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 3dj3D1 GLY 63 HA3 0.02 0.19 0.78 -0.51 4.01 4.49 3dj3D1 GLY 64 H 0.03 0.10 -0.31 -0.55 8.43 7.71 3dj3D1 GLY 64 HA2 0.03 0.16 0.33 -0.51 4.01 4.03 3dj3D1 GLY 64 HA3 0.05 -0.05 0.28 -0.51 4.01 3.78 3dj3D1 PRO 65 HA 0.05 0.06 0.41 -0.51 4.44 4.45 3dj3D1 PRO 65 HB2 0.08 -0.03 0.02 -0.04 2.28 2.31 3dj3D1 PRO 65 HB3 0.07 0.21 0.26 -0.04 2.02 2.52 3dj3D1 PRO 65 HG2 0.08 0.17 -0.18 -0.04 2.03 2.06 3dj3D1 PRO 65 HG3 0.06 -0.04 0.09 -0.04 2.03 2.10 3dj3D1 PRO 65 HD2 0.05 -0.05 0.04 -0.04 3.68 3.68 3dj3D1 PRO 65 HD3 0.04 0.16 0.16 -0.04 3.65 3.96 3dj3D1 ALA 66 H 0.08 0.01 -0.60 -0.55 8.40 7.34 3dj3D1 ALA 66 HA 0.02 0.03 0.42 -0.75 4.34 4.06 3dj3D1 ALA 66 HB3 0.12 0.01 -0.00 -0.04 1.41 1.50 3dj3D1 GLU 67 H 0.03 0.08 0.04 -0.55 8.60 8.20 3dj3D1 GLU 67 HA -0.01 0.23 0.31 -0.75 4.29 4.07 3dj3D1 GLU 67 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 3dj3D1 GLU 67 HB3 0.02 -0.02 0.05 -0.04 1.99 1.99 3dj3D1 GLU 67 HG2 0.01 0.06 -0.17 -0.04 2.34 2.20 3dj3D1 GLU 67 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 3dj3D1 ILE 68 H 0.02 0.38 -0.55 -0.55 8.25 7.55 3dj3D1 ILE 68 HA 0.01 0.03 0.36 -0.75 4.18 3.83 3dj3D1 ILE 68 HB 0.03 0.01 0.07 -0.04 1.89 1.96 3dj3D1 ILE 68 HG12 0.02 0.15 -0.27 -0.04 1.49 1.36 3dj3D1 ILE 68 HG13 0.02 -0.03 -0.11 -0.04 1.21 1.05 3dj3D1 ILE 68 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 3dj3D1 ILE 68 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3dj3D1 ALA 69 H 0.02 0.42 -0.01 -0.55 8.40 8.29 3dj3D1 ALA 69 HA 0.02 0.03 0.36 -0.75 4.34 4.00 3dj3D1 ALA 69 HB3 0.02 -0.04 0.06 -0.04 1.41 1.41 3dj3D1 GLY 70 H -0.01 0.26 -0.83 -0.55 8.43 7.29 3dj3D1 GLY 70 HA2 -0.02 0.07 0.19 -0.51 4.01 3.75 3dj3D1 GLY 70 HA3 -0.02 0.13 0.83 -0.51 4.01 4.44 3dj3D1 LEU 71 H -0.06 0.26 -0.16 -0.55 8.37 7.86 3dj3D1 LEU 71 HA -0.11 0.00 0.35 -0.75 4.35 3.84 3dj3D1 LEU 71 HB2 -0.17 0.02 -0.05 -0.04 1.64 1.39 3dj3D1 LEU 71 HB3 -0.17 -0.08 -0.20 -0.04 1.64 1.15 3dj3D1 LEU 71 HG -0.68 -0.03 -0.14 -0.04 1.64 0.75 3dj3D1 LEU 71 HD13 -0.36 0.01 -0.30 -0.04 0.93 0.24 3dj3D1 LEU 71 HD23 -0.26 -0.01 -0.11 -0.04 0.89 0.46 3dj3D1 GLN 72 H -0.09 0.14 0.12 -0.55 8.47 8.10 3dj3D1 GLN 72 HA -0.04 0.16 0.84 -0.75 4.36 4.57 3dj3D1 GLN 72 HB2 -0.03 -0.01 -0.08 -0.04 2.15 1.99 3dj3D1 GLN 72 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 3dj3D1 GLN 72 HG2 -0.01 0.02 -0.15 -0.04 2.40 2.21 3dj3D1 GLN 72 HG3 -0.03 0.18 -0.16 -0.04 2.39 2.34 3dj3D1 GLN 72 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 3dj3D1 GLN 72 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 3dj3D1 ILE 73 H -0.02 0.12 0.07 -0.55 8.25 7.86 3dj3D1 ILE 73 HA -0.14 0.03 0.30 -0.75 4.18 3.62 3dj3D1 ILE 73 HB 0.04 -0.01 0.08 -0.04 1.89 1.95 3dj3D1 ILE 73 HG12 0.00 -0.07 -0.31 -0.04 1.49 1.08 3dj3D1 ILE 73 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.11 3dj3D1 ILE 73 HG23 -0.03 0.05 -0.12 -0.04 0.93 0.79 3dj3D1 ILE 73 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 3dj3D1 GLY 74 H -0.53 0.48 0.36 -0.55 8.43 8.20 3dj3D1 GLY 74 HA2 -1.07 -0.02 0.33 -0.51 4.01 2.74 3dj3D1 GLY 74 HA3 -0.16 0.13 0.61 -0.51 4.01 4.09 3dj3D1 ASP 75 H -0.11 0.08 0.11 -0.55 8.40 7.93 3dj3D1 ASP 75 HA 0.03 0.32 0.70 -0.75 4.63 4.93 3dj3D1 ASP 75 HB2 -0.10 -0.08 0.04 -0.04 2.71 2.53 3dj3D1 ASP 75 HB3 -0.05 -0.12 0.02 -0.04 2.70 2.50 3dj3D1 LYS 76 H 0.03 0.32 0.28 -0.55 8.42 8.49 3dj3D1 LYS 76 HA -0.41 0.27 0.91 -0.75 4.32 4.34 3dj3D1 LYS 76 HB2 0.18 0.07 0.01 -0.04 1.87 2.09 3dj3D1 LYS 76 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 3dj3D1 LYS 76 HG2 -0.18 -0.01 -0.33 -0.04 1.46 0.90 3dj3D1 LYS 76 HG3 -0.54 -0.01 -0.10 -0.04 1.46 0.77 3dj3D1 LYS 76 HD2 0.10 0.00 -0.05 -0.04 1.69 1.71 3dj3D1 LYS 76 HD3 0.01 0.00 -0.05 -0.04 1.68 1.61 3dj3D1 LYS 76 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.80 3dj3D1 LYS 76 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3dj3D1 ILE 77 H -0.19 0.50 0.10 -0.55 8.25 8.11 3dj3D1 ILE 77 HA -0.07 0.22 0.60 -0.75 4.18 4.17 3dj3D1 ILE 77 HB -0.07 0.00 0.10 -0.04 1.89 1.88 3dj3D1 ILE 77 HG12 -0.09 -0.01 -0.16 -0.04 1.49 1.20 3dj3D1 ILE 77 HG13 -0.08 0.01 -0.17 -0.04 1.21 0.93 3dj3D1 ILE 77 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 3dj3D1 ILE 77 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 3dj3D1 MET 78 H -0.05 0.58 0.39 -0.55 8.47 8.84 3dj3D1 MET 78 HA -0.05 0.09 0.54 -0.75 4.52 4.35 3dj3D1 MET 78 HB2 -0.03 0.05 0.01 -0.04 2.15 2.14 3dj3D1 MET 78 HB3 -0.02 -0.09 0.07 -0.04 2.03 1.95 3dj3D1 MET 78 HG2 -0.02 -0.05 -0.04 -0.04 2.63 2.47 3dj3D1 MET 78 HG3 -0.06 0.00 -0.23 -0.04 2.56 2.24 3dj3D1 MET 78 HE3 -0.01 -0.02 -0.03 -0.04 2.10 1.99 3dj3D1 GLN 79 H -0.02 0.32 0.02 -0.55 8.47 8.24 3dj3D1 GLN 79 HA 0.05 0.21 0.72 -0.75 4.36 4.58 3dj3D1 GLN 79 HB2 0.00 0.11 -0.18 -0.04 2.15 2.04 3dj3D1 GLN 79 HB3 -0.02 -0.02 -0.10 -0.04 2.02 1.83 3dj3D1 GLN 79 HG2 -0.03 -0.09 -0.53 -0.04 2.40 1.71 3dj3D1 GLN 79 HG3 -0.02 -0.03 -0.50 -0.04 2.39 1.80 3dj3D1 GLN 79 HE21 -0.07 0.06 -0.09 -0.04 6.97 6.83 3dj3D1 GLN 79 HE22 -0.04 0.04 -0.20 -0.04 7.69 7.45 3dj3D1 VAL 80 H 0.13 0.48 0.15 -0.55 8.24 8.45 3dj3D1 VAL 80 HA 0.05 0.16 1.05 -0.75 4.13 4.64 3dj3D1 VAL 80 HB 0.15 0.00 0.16 -0.04 2.12 2.39 3dj3D1 VAL 80 HG13 0.11 0.02 -0.22 -0.04 0.97 0.83 3dj3D1 VAL 80 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 3dj3D1 ASN 81 H -0.00 0.60 0.25 -0.55 8.53 8.84 3dj3D1 ASN 81 HA -0.09 0.05 0.41 -0.75 4.76 4.37 3dj3D1 ASN 81 HB2 0.30 0.24 0.02 -0.04 2.88 3.40 3dj3D1 ASN 81 HB3 0.01 -0.01 0.28 -0.04 2.79 3.03 3dj3D1 ASN 81 HD21 0.05 -0.00 0.15 -0.04 7.03 7.19 3dj3D1 ASN 81 HD22 0.14 0.14 -0.03 -0.04 7.74 7.94 3dj3D1 GLY 82 H -0.17 0.12 -0.05 -0.55 8.43 7.78 3dj3D1 GLY 82 HA2 -0.24 0.00 0.22 -0.51 4.01 3.48 3dj3D1 GLY 82 HA3 -0.52 0.09 0.30 -0.51 4.01 3.37 3dj3D1 TRP 83 H -0.05 0.01 -1.01 -0.55 7.97 6.37 3dj3D1 TRP 83 HA -0.01 0.16 0.83 -0.75 4.62 4.84 3dj3D1 TRP 83 HB2 -0.02 0.02 0.06 -0.04 3.23 3.24 3dj3D1 TRP 83 HB3 -0.01 -0.04 -0.06 -0.04 3.23 3.08 3dj3D1 TRP 83 HD1 -0.01 0.31 0.26 -0.04 7.22 7.73 3dj3D1 TRP 83 HE1 -0.01 -0.07 0.07 -0.04 10.20 10.15 3dj3D1 TRP 83 HE3 -0.01 -0.06 0.06 -0.04 7.59 7.53 3dj3D1 TRP 83 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.37 3dj3D1 TRP 83 HZ3 -0.01 -0.04 0.02 -0.04 7.13 7.06 3dj3D1 TRP 83 HH2 -0.01 -0.04 0.00 -0.04 7.19 7.11 3dj3D1 ASP 84 H 0.19 0.22 0.07 -0.55 8.40 8.33 3dj3D1 ASP 84 HA 0.05 0.20 0.56 -0.75 4.63 4.69 3dj3D1 ASP 84 HB2 0.06 0.05 0.14 -0.04 2.71 2.92 3dj3D1 ASP 84 HB3 0.07 -0.00 0.22 -0.04 2.70 2.94 3dj3D1 MET 85 H 0.04 0.41 0.15 -0.55 8.47 8.53 3dj3D1 MET 85 HA 0.03 0.05 0.45 -0.75 4.52 4.30 3dj3D1 MET 85 HB2 -0.00 0.09 -0.37 -0.04 2.15 1.82 3dj3D1 MET 85 HB3 -0.01 -0.04 0.10 -0.04 2.03 2.04 3dj3D1 MET 85 HG2 0.09 0.09 0.08 -0.04 2.63 2.85 3dj3D1 MET 85 HG3 0.04 -0.01 -0.11 -0.04 2.56 2.45 3dj3D1 MET 85 HE3 0.12 0.06 -0.46 -0.04 2.10 1.78 3dj3D1 THR 86 H 0.01 0.14 -0.49 -0.55 8.28 7.39 3dj3D1 THR 86 HA -0.03 0.12 0.53 -0.75 4.39 4.26 3dj3D1 THR 86 HB -0.00 0.00 0.09 -0.04 4.32 4.37 3dj3D1 THR 86 HG23 -0.02 0.03 0.06 -0.04 1.22 1.25 3dj3D1 MET 87 H 0.01 0.13 -0.44 -0.55 8.47 7.62 3dj3D1 MET 87 HA 0.01 0.18 0.63 -0.75 4.52 4.58 3dj3D1 MET 87 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.08 3dj3D1 MET 87 HB3 0.01 -0.01 0.21 -0.04 2.03 2.19 3dj3D1 MET 87 HG2 0.01 0.09 -0.36 -0.04 2.63 2.33 3dj3D1 MET 87 HG3 0.01 -0.04 -0.04 -0.04 2.56 2.46 3dj3D1 MET 87 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 3dj3D1 VAL 88 H -0.00 0.29 -0.03 -0.55 8.24 7.95 3dj3D1 VAL 88 HA -0.00 0.23 0.94 -0.75 4.13 4.55 3dj3D1 VAL 88 HB -0.02 -0.11 0.07 -0.04 2.12 2.02 3dj3D1 VAL 88 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.78 3dj3D1 VAL 88 HG23 -0.02 0.08 -0.11 -0.04 0.95 0.85 3dj3D1 THR 89 H -0.00 0.12 0.16 -0.55 8.28 8.01 3dj3D1 THR 89 HA 0.03 0.07 0.64 -0.75 4.39 4.38 3dj3D1 THR 89 HB 0.04 -0.06 0.09 -0.04 4.32 4.35 3dj3D1 THR 89 HG23 0.01 0.06 -0.05 -0.04 1.22 1.20 3dj3D1 HIS 90 H 0.13 0.19 0.15 -0.55 8.41 8.34 3dj3D1 HIS 90 HA 0.00 0.15 0.25 -0.75 4.63 4.29 3dj3D1 HIS 90 HB2 0.01 0.17 0.17 -0.04 3.26 3.56 3dj3D1 HIS 90 HB3 -0.00 -0.10 0.11 -0.04 3.20 3.17 3dj3D1 HIS 90 HD2 0.03 0.28 -0.15 -0.04 6.97 7.07 3dj3D1 HIS 90 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 3dj3D1 ASP 91 H 0.11 0.11 -0.13 -0.55 8.40 7.95 3dj3D1 ASP 91 HA 0.03 0.09 0.38 -0.75 4.63 4.38 3dj3D1 ASP 91 HB2 0.04 -0.03 0.06 -0.04 2.71 2.75 3dj3D1 ASP 91 HB3 0.01 0.07 -0.11 -0.04 2.70 2.63 3dj3D1 GLN 92 H -0.01 0.06 -0.32 -0.55 8.47 7.66 3dj3D1 GLN 92 HA -0.05 0.10 0.45 -0.75 4.36 4.10 3dj3D1 GLN 92 HB2 -0.02 -0.06 0.17 -0.04 2.15 2.20 3dj3D1 GLN 92 HB3 -0.05 0.09 0.01 -0.04 2.02 2.03 3dj3D1 GLN 92 HG2 -0.05 0.09 0.06 -0.04 2.40 2.46 3dj3D1 GLN 92 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.32 3dj3D1 GLN 92 HE21 -0.02 0.09 0.05 -0.04 6.97 7.05 3dj3D1 GLN 92 HE22 -0.03 0.03 0.03 -0.04 7.69 7.68 3dj3D1 ALA 93 H -0.05 0.42 -0.30 -0.55 8.40 7.92 3dj3D1 ALA 93 HA -0.04 0.10 0.56 -0.75 4.34 4.22 3dj3D1 ALA 93 HB3 -0.07 0.04 0.01 -0.04 1.41 1.35 3dj3D1 ARG 94 H -0.09 0.41 0.02 -0.55 8.46 8.24 3dj3D1 ARG 94 HA -0.09 0.07 0.46 -0.75 4.34 4.02 3dj3D1 ARG 94 HB2 -0.15 0.06 0.03 -0.04 1.90 1.80 3dj3D1 ARG 94 HB3 -0.03 0.01 0.00 -0.04 1.80 1.75 3dj3D1 ARG 94 HG2 -0.05 0.00 0.02 -0.04 1.67 1.60 3dj3D1 ARG 94 HG3 -0.10 -0.02 0.06 -0.04 1.67 1.57 3dj3D1 ARG 94 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.18 3dj3D1 ARG 94 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 3dj3D1 LYS 95 H -0.05 0.35 -0.41 -0.55 8.42 7.76 3dj3D1 LYS 95 HA -0.04 0.06 0.44 -0.75 4.32 4.03 3dj3D1 LYS 95 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.81 3dj3D1 LYS 95 HB3 -0.06 0.13 0.14 -0.04 1.79 1.96 3dj3D1 LYS 95 HG2 -0.09 0.04 -0.26 -0.04 1.46 1.12 3dj3D1 LYS 95 HG3 -0.06 -0.04 -0.15 -0.04 1.46 1.18 3dj3D1 LYS 95 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.56 3dj3D1 LYS 95 HD3 -0.09 -0.00 -0.04 -0.04 1.68 1.51 3dj3D1 LYS 95 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.86 3dj3D1 LYS 95 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.88 3dj3D1 ARG 96 H -0.07 0.31 -0.10 -0.55 8.46 8.06 3dj3D1 ARG 96 HA -0.05 0.02 0.34 -0.75 4.34 3.90 3dj3D1 ARG 96 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 3dj3D1 ARG 96 HB3 0.05 0.06 0.05 -0.04 1.80 1.92 3dj3D1 ARG 96 HG2 -0.29 -0.03 0.06 -0.04 1.67 1.37 3dj3D1 ARG 96 HG3 -0.18 0.10 0.13 -0.04 1.67 1.69 3dj3D1 ARG 96 HD2 -0.06 -0.05 0.02 -0.04 3.22 3.09 3dj3D1 ARG 96 HD3 -0.39 0.11 0.06 -0.04 3.22 2.96 3dj3D1 LEU 97 H -0.02 0.13 -0.76 -0.55 8.37 7.17 3dj3D1 LEU 97 HA 0.04 0.05 0.47 -0.75 4.35 4.16 3dj3D1 LEU 97 HB2 -0.04 0.03 0.12 -0.04 1.64 1.71 3dj3D1 LEU 97 HB3 -0.05 -0.05 -0.11 -0.04 1.64 1.40 3dj3D1 LEU 97 HG 0.03 0.18 -0.02 -0.04 1.64 1.79 3dj3D1 LEU 97 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 3dj3D1 LEU 97 HD23 0.16 -0.02 -0.10 -0.04 0.89 0.89 3dj3D1 THR 98 H -0.04 0.52 -0.03 -0.55 8.28 8.18 3dj3D1 THR 98 HA -0.03 0.20 0.68 -0.75 4.39 4.49 3dj3D1 THR 98 HB -0.03 -0.06 0.19 -0.04 4.32 4.38 3dj3D1 THR 98 HG23 -0.08 -0.04 0.00 -0.04 1.22 1.07 3dj3D1 LYS 99 H -0.01 0.23 -0.57 -0.55 8.42 7.52 3dj3D1 LYS 99 HA -0.01 -0.06 0.41 -0.75 4.32 3.90 3dj3D1 LYS 99 HB2 0.01 0.11 0.01 -0.04 1.87 1.96 3dj3D1 LYS 99 HB3 0.00 -0.15 -0.04 -0.04 1.79 1.56 3dj3D1 LYS 99 HG2 -0.02 0.35 -0.00 -0.04 1.46 1.75 3dj3D1 LYS 99 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 3dj3D1 LYS 99 HD2 -0.02 -0.08 -0.00 -0.04 1.69 1.55 3dj3D1 LYS 99 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3dj3D1 LYS 99 HE2 -0.06 -0.01 -0.22 -0.04 2.99 2.66 3dj3D1 LYS 99 HE3 -0.06 0.00 -0.07 -0.04 2.99 2.83 3dj3D1 ARG 100 H -0.01 0.06 0.20 -0.55 8.46 8.16 3dj3D1 ARG 100 HA -0.00 0.16 0.46 -0.75 4.34 4.20 3dj3D1 ARG 100 HB2 -0.00 -0.07 0.21 -0.04 1.90 2.00 3dj3D1 ARG 100 HB3 0.00 0.01 -0.02 -0.04 1.80 1.75 3dj3D1 ARG 100 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 3dj3D1 ARG 100 HG3 -0.00 0.08 0.10 -0.04 1.67 1.81 3dj3D1 ARG 100 HD2 -0.01 0.06 0.06 -0.04 3.22 3.28 3dj3D1 ARG 100 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.20 3dj3D1 SER 101 H 0.00 0.03 -0.02 -0.55 8.46 7.93 3dj3D1 SER 101 HA 0.01 0.10 0.33 -0.75 4.49 4.17 3dj3D1 SER 101 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 3dj3D1 SER 101 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 3dj3D1 GLU 102 H 0.01 0.32 -0.95 -0.55 8.60 7.43 3dj3D1 GLU 102 HA 0.02 0.10 0.99 -0.75 4.29 4.64 3dj3D1 GLU 102 HB2 0.02 0.13 0.04 -0.04 2.09 2.23 3dj3D1 GLU 102 HB3 0.02 0.11 0.05 -0.04 1.99 2.12 3dj3D1 GLU 102 HG2 0.03 0.03 -0.21 -0.04 2.34 2.15 3dj3D1 GLU 102 HG3 0.02 -0.20 -0.31 -0.04 2.34 1.81 3dj3D1 GLU 103 H 0.02 0.16 0.10 -0.55 8.60 8.33 3dj3D1 GLU 103 HA 0.02 0.17 0.60 -0.75 4.29 4.32 3dj3D1 GLU 103 HB2 0.04 -0.01 0.04 -0.04 2.09 2.11 3dj3D1 GLU 103 HB3 0.04 0.03 0.15 -0.04 1.99 2.17 3dj3D1 GLU 103 HG2 0.02 0.05 -0.06 -0.04 2.34 2.31 3dj3D1 GLU 103 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 3dj3D1 VAL 104 H -0.01 0.12 -0.29 -0.55 8.24 7.52 3dj3D1 VAL 104 HA -0.14 0.30 0.98 -0.75 4.13 4.52 3dj3D1 VAL 104 HB -0.07 -0.07 0.02 -0.04 2.12 1.96 3dj3D1 VAL 104 HG13 -0.43 0.01 -0.17 -0.04 0.97 0.33 3dj3D1 VAL 104 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.67 3dj3D1 VAL 105 H -0.08 0.61 0.23 -0.55 8.24 8.44 3dj3D1 VAL 105 HA -0.00 0.18 0.96 -0.75 4.13 4.51 3dj3D1 VAL 105 HB 0.03 0.16 -0.06 -0.04 2.12 2.21 3dj3D1 VAL 105 HG13 0.05 -0.03 -0.04 -0.04 0.97 0.91 3dj3D1 VAL 105 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.79 3dj3D1 ARG 106 H 0.00 0.19 0.11 -0.55 8.46 8.21 3dj3D1 ARG 106 HA -0.04 0.30 1.17 -0.75 4.34 5.02 3dj3D1 ARG 106 HB2 -0.04 -0.06 0.16 -0.04 1.90 1.92 3dj3D1 ARG 106 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.69 3dj3D1 ARG 106 HG2 -0.05 0.09 -0.04 -0.04 1.67 1.64 3dj3D1 ARG 106 HG3 -0.06 -0.02 -0.26 -0.04 1.67 1.29 3dj3D1 ARG 106 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.05 3dj3D1 ARG 106 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.09 3dj3D1 LEU 107 H -0.04 0.54 0.26 -0.55 8.37 8.58 3dj3D1 LEU 107 HA -0.01 0.13 1.06 -0.75 4.35 4.77 3dj3D1 LEU 107 HB2 -0.07 0.02 0.06 -0.04 1.64 1.60 3dj3D1 LEU 107 HB3 -0.08 -0.02 -0.15 -0.04 1.64 1.35 3dj3D1 LEU 107 HG -0.02 0.00 -0.08 -0.04 1.64 1.51 3dj3D1 LEU 107 HD13 0.05 0.01 -0.24 -0.04 0.93 0.71 3dj3D1 LEU 107 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.58 3dj3D1 LEU 108 H -0.03 0.74 0.44 -0.55 8.37 8.98 3dj3D1 LEU 108 HA -0.04 0.21 0.96 -0.75 4.35 4.72 3dj3D1 LEU 108 HB2 -0.04 -0.04 0.07 -0.04 1.64 1.59 3dj3D1 LEU 108 HB3 -0.03 -0.10 0.30 -0.04 1.64 1.76 3dj3D1 LEU 108 HG -0.03 -0.02 -0.03 -0.04 1.64 1.51 3dj3D1 LEU 108 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.68 3dj3D1 LEU 108 HD23 -0.03 0.06 -0.01 -0.04 0.89 0.88 3dj3D1 VAL 109 H -0.04 0.53 0.30 -0.55 8.24 8.49 3dj3D1 VAL 109 HA -0.05 0.40 1.03 -0.75 4.13 4.76 3dj3D1 VAL 109 HB -0.05 -0.18 0.09 -0.04 2.12 1.94 3dj3D1 VAL 109 HG13 -0.10 -0.02 -0.38 -0.04 0.97 0.44 3dj3D1 VAL 109 HG23 -0.05 0.05 -0.10 -0.04 0.95 0.82 3dj3D1 THR 110 H -0.01 0.11 0.22 -0.55 8.28 8.05 3dj3D1 THR 110 HA -0.00 0.21 0.50 -0.75 4.39 4.35 3dj3D1 THR 110 HB -0.00 0.14 -0.04 -0.04 4.32 4.38 3dj3D1 THR 110 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 3dj3D1 ARG 111 H 0.01 0.48 0.06 -0.55 8.46 8.46 3dj3D1 ARG 111 HA 0.05 0.19 0.37 -0.75 4.34 4.20 3dj3D1 ARG 111 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 3dj3D1 ARG 111 HB3 0.02 0.03 -0.19 -0.04 1.80 1.62 3dj3D1 ARG 111 HG2 0.00 -0.04 -0.13 -0.04 1.67 1.46 3dj3D1 ARG 111 HG3 0.01 0.03 -0.00 -0.04 1.67 1.66 3dj3D1 ARG 111 HD2 0.00 0.02 -0.06 -0.04 3.22 3.13 3dj3D1 ARG 111 HD3 0.01 0.04 -0.07 -0.04 3.22 3.16