============================================================================= 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. PHE 17 1.000 -8.907 -0.838 -4.817 -99.200 -91.000 PHE 32 1.000 -5.869 3.210 -1.298 -99.200 -91.000 TYR 33 0.840 -1.036 9.841 -5.857 -99.200 -91.000 TRP 36 1.040 -5.817 16.540 -0.980 -99.200 -91.000 TRP6 36 1.020 -5.735 15.499 1.136 -99.200 -91.000 HIS 39 0.900 3.713 14.129 6.701 -99.200 -91.000 TYR 47 0.840 4.527 3.479 -3.309 -99.200 -91.000 TYR 54 0.840 10.744 -4.493 -2.963 -99.200 -91.000 TYR 77 0.840 -7.525 -2.809 0.263 -99.200 -91.000 PHE 82 1.000 -5.196 10.739 1.550 -99.200 -91.000 TYR 86 0.840 -4.829 -0.109 3.662 -99.200 -91.000 PHE 87 1.000 1.932 -7.433 0.026 -99.200 -91.000 PHE 99 1.000 5.577 0.760 6.530 -99.200 -91.000 HIS 108 0.900 12.242 3.282 8.464 -99.200 -91.000 PHE 112 1.000 3.654 -3.447 4.854 -99.200 -91.000 HIS 116 0.900 2.784 -8.055 5.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj3A12 GLY 1 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.69 2dj3A12 GLY 1 HA3 -0.01 -0.04 0.20 -0.51 4.01 3.66 2dj3A12 SER 2 H -0.00 0.07 0.08 -0.55 8.46 8.06 2dj3A12 SER 2 HA -0.00 0.02 0.35 -0.75 4.49 4.11 2dj3A12 SER 2 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2dj3A12 SER 2 HB3 -0.00 0.00 -0.04 -0.04 3.93 3.85 2dj3A12 SER 3 H -0.00 0.13 0.11 -0.55 8.46 8.15 2dj3A12 SER 3 HA -0.00 0.15 0.74 -0.75 4.49 4.63 2dj3A12 SER 3 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2dj3A12 SER 3 HB3 -0.00 0.14 -0.16 -0.04 3.93 3.87 2dj3A12 GLY 4 H 0.00 0.24 -0.08 -0.55 8.43 8.05 2dj3A12 GLY 4 HA2 0.00 0.19 0.88 -0.51 4.01 4.57 2dj3A12 GLY 4 HA3 0.00 -0.06 0.34 -0.51 4.01 3.78 2dj3A12 SER 5 H 0.01 0.12 0.10 -0.55 8.46 8.14 2dj3A12 SER 5 HA 0.01 0.02 0.53 -0.75 4.49 4.30 2dj3A12 SER 5 HB2 0.01 -0.08 0.06 -0.04 3.95 3.90 2dj3A12 SER 5 HB3 0.01 -0.03 0.11 -0.04 3.93 3.97 2dj3A12 SER 6 H 0.00 0.07 0.16 -0.55 8.46 8.15 2dj3A12 SER 6 HA 0.00 0.09 0.30 -0.75 4.49 4.12 2dj3A12 SER 6 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 2dj3A12 SER 6 HB3 0.00 -0.11 0.16 -0.04 3.93 3.94 2dj3A12 GLY 7 H 0.01 -0.05 -0.13 -0.55 8.43 7.71 2dj3A12 GLY 7 HA2 0.00 0.01 0.38 -0.51 4.01 3.90 2dj3A12 GLY 7 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 2dj3A12 PRO 8 HA 0.00 0.16 0.42 -0.51 4.44 4.51 2dj3A12 PRO 8 HB2 -0.01 -0.03 -0.19 -0.04 2.28 2.01 2dj3A12 PRO 8 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 2dj3A12 PRO 8 HG2 -0.00 -0.05 0.20 -0.04 2.03 2.13 2dj3A12 PRO 8 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 2dj3A12 PRO 8 HD2 0.01 -0.02 0.24 -0.04 3.68 3.86 2dj3A12 PRO 8 HD3 -0.00 0.21 0.22 -0.04 3.65 4.05 2dj3A12 VAL 9 H 0.01 -0.01 -0.03 -0.55 8.24 7.66 2dj3A12 VAL 9 HA 0.01 0.23 0.47 -0.75 4.13 4.08 2dj3A12 VAL 9 HB 0.07 -0.09 -0.05 -0.04 2.12 2.01 2dj3A12 VAL 9 HG13 0.19 -0.00 -0.15 -0.04 0.97 0.97 2dj3A12 VAL 9 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.91 2dj3A12 LYS 10 H 0.03 0.55 0.36 -0.55 8.42 8.81 2dj3A12 LYS 10 HA 0.03 0.14 0.77 -0.75 4.32 4.50 2dj3A12 LYS 10 HB2 0.01 0.10 0.01 -0.04 1.87 1.94 2dj3A12 LYS 10 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 2dj3A12 LYS 10 HG2 -0.01 -0.04 -0.14 -0.04 1.46 1.24 2dj3A12 LYS 10 HG3 0.01 0.09 -0.38 -0.04 1.46 1.14 2dj3A12 LYS 10 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2dj3A12 LYS 10 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2dj3A12 LYS 10 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2dj3A12 LYS 10 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2dj3A12 VAL 11 H 0.04 0.17 0.16 -0.55 8.24 8.06 2dj3A12 VAL 11 HA 0.09 0.11 0.69 -0.75 4.13 4.27 2dj3A12 VAL 11 HB 0.06 -0.04 -0.04 -0.04 2.12 2.06 2dj3A12 VAL 11 HG13 0.11 -0.01 -0.04 -0.04 0.97 1.00 2dj3A12 VAL 11 HG23 0.05 0.03 0.05 -0.04 0.95 1.03 2dj3A12 VAL 12 H 0.07 0.72 0.43 -0.55 8.24 8.92 2dj3A12 VAL 12 HA 0.04 0.11 0.89 -0.75 4.13 4.41 2dj3A12 VAL 12 HB 0.02 0.03 -0.04 -0.04 2.12 2.09 2dj3A12 VAL 12 HG13 -0.00 -0.04 -0.20 -0.04 0.97 0.68 2dj3A12 VAL 12 HG23 -0.03 0.01 -0.36 -0.04 0.95 0.52 2dj3A12 VAL 13 H 0.06 0.12 0.08 -0.55 8.24 7.95 2dj3A12 VAL 13 HA 0.09 0.26 0.89 -0.75 4.13 4.61 2dj3A12 VAL 13 HB 0.04 -0.10 0.21 -0.04 2.12 2.23 2dj3A12 VAL 13 HG13 0.04 0.05 -0.10 -0.04 0.97 0.92 2dj3A12 VAL 13 HG23 0.04 -0.06 -0.02 -0.04 0.95 0.87 2dj3A12 GLY 14 H 0.05 0.24 0.15 -0.55 8.43 8.32 2dj3A12 GLY 14 HA2 0.05 0.12 0.42 -0.51 4.01 4.09 2dj3A12 GLY 14 HA3 -0.00 0.16 0.32 -0.51 4.01 3.98 2dj3A12 LYS 15 H 0.04 0.03 -0.19 -0.55 8.42 7.75 2dj3A12 LYS 15 HA 0.03 0.23 0.61 -0.75 4.32 4.44 2dj3A12 LYS 15 HB2 0.02 0.10 0.09 -0.04 1.87 2.03 2dj3A12 LYS 15 HB3 0.02 -0.02 0.06 -0.04 1.79 1.82 2dj3A12 LYS 15 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 2dj3A12 LYS 15 HG3 0.03 -0.14 -0.17 -0.04 1.46 1.14 2dj3A12 LYS 15 HD2 0.02 0.02 -0.15 -0.04 1.69 1.54 2dj3A12 LYS 15 HD3 0.02 0.02 -0.34 -0.04 1.68 1.34 2dj3A12 LYS 15 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2dj3A12 LYS 15 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2dj3A12 THR 16 H 0.07 0.03 -0.40 -0.55 8.28 7.43 2dj3A12 THR 16 HA 0.03 0.30 0.83 -0.75 4.39 4.80 2dj3A12 THR 16 HB 0.01 0.08 0.16 -0.04 4.32 4.54 2dj3A12 THR 16 HG23 0.02 0.05 -0.13 -0.04 1.22 1.12 2dj3A12 PHE 17 H 0.17 0.14 -0.28 -0.55 8.34 7.82 2dj3A12 PHE 17 HA -0.02 0.04 0.47 -0.75 4.62 4.35 2dj3A12 PHE 17 HB2 -0.00 0.16 -0.01 -0.04 3.15 3.25 2dj3A12 PHE 17 HB3 -0.03 -0.01 0.15 -0.04 3.06 3.12 2dj3A12 PHE 17 HD2 -0.00 0.03 -0.38 -0.04 7.28 6.88 2dj3A12 PHE 17 HE2 0.03 0.03 -0.17 -0.04 7.38 7.23 2dj3A12 PHE 17 HZ -0.82 0.05 -0.13 -0.04 7.32 6.38 2dj3A12 ASP 18 H 0.27 0.22 -0.07 -0.55 8.40 8.28 2dj3A12 ASP 18 HA 0.17 0.11 0.25 -0.75 4.63 4.41 2dj3A12 ASP 18 HB2 0.08 0.01 0.01 -0.04 2.71 2.77 2dj3A12 ASP 18 HB3 0.06 0.09 0.01 -0.04 2.70 2.82 2dj3A12 ALA 19 H 0.04 -0.17 -1.34 -0.55 8.40 6.38 2dj3A12 ALA 19 HA -0.00 0.23 0.65 -0.75 4.34 4.47 2dj3A12 ALA 19 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 2dj3A12 ILE 20 H -0.05 0.46 -0.02 -0.55 8.25 8.09 2dj3A12 ILE 20 HA -0.06 0.18 0.78 -0.75 4.18 4.32 2dj3A12 ILE 20 HB -0.08 -0.01 0.25 -0.04 1.89 2.01 2dj3A12 ILE 20 HG12 -0.03 0.03 -0.02 -0.04 1.49 1.43 2dj3A12 ILE 20 HG13 -0.02 -0.09 -0.04 -0.04 1.21 1.02 2dj3A12 ILE 20 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.69 2dj3A12 ILE 20 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.83 2dj3A12 VAL 21 H -0.25 0.15 0.24 -0.55 8.24 7.82 2dj3A12 VAL 21 HA -0.28 0.05 0.33 -0.75 4.13 3.48 2dj3A12 VAL 21 HB -1.38 0.05 0.00 -0.04 2.12 0.75 2dj3A12 VAL 21 HG13 -0.68 0.00 -0.02 -0.04 0.97 0.23 2dj3A12 VAL 21 HG23 -0.42 -0.03 -0.03 -0.04 0.95 0.42 2dj3A12 MET 22 H -0.18 0.05 -1.21 -0.55 8.47 6.58 2dj3A12 MET 22 HA -0.09 0.17 0.71 -0.75 4.52 4.56 2dj3A12 MET 22 HB2 -0.02 0.05 -0.15 -0.04 2.15 1.99 2dj3A12 MET 22 HB3 -0.01 -0.01 0.10 -0.04 2.03 2.07 2dj3A12 MET 22 HG2 -0.15 -0.06 -0.48 -0.04 2.63 1.90 2dj3A12 MET 22 HG3 0.10 -0.10 -0.11 -0.04 2.56 2.41 2dj3A12 MET 22 HE3 -0.27 -0.03 -0.17 -0.04 2.10 1.58 2dj3A12 ASP 23 H -0.10 0.51 -0.24 -0.55 8.40 8.02 2dj3A12 ASP 23 HA -0.03 0.16 0.64 -0.75 4.63 4.65 2dj3A12 ASP 23 HB2 -0.07 0.22 0.27 -0.04 2.71 3.10 2dj3A12 ASP 23 HB3 -0.04 -0.27 0.14 -0.04 2.70 2.48 2dj3A12 PRO 24 HA -0.00 -0.07 0.32 -0.51 4.44 4.18 2dj3A12 PRO 24 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2dj3A12 PRO 24 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2dj3A12 PRO 24 HG2 -0.00 0.00 0.01 -0.04 2.03 2.00 2dj3A12 PRO 24 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2dj3A12 PRO 24 HD2 -0.01 0.05 0.29 -0.04 3.68 3.97 2dj3A12 PRO 24 HD3 -0.01 0.47 0.36 -0.04 3.65 4.43 2dj3A12 LYS 25 H -0.02 -0.00 -0.83 -0.55 8.42 7.01 2dj3A12 LYS 25 HA -0.00 0.13 0.62 -0.75 4.32 4.32 2dj3A12 LYS 25 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.84 2dj3A12 LYS 25 HB3 -0.01 -0.00 0.00 -0.04 1.79 1.74 2dj3A12 LYS 25 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.36 2dj3A12 LYS 25 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.40 2dj3A12 LYS 25 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 2dj3A12 LYS 25 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2dj3A12 LYS 25 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2dj3A12 LYS 25 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2dj3A12 LYS 26 H -0.03 0.24 0.02 -0.55 8.42 8.09 2dj3A12 LYS 26 HA -0.01 0.18 0.75 -0.75 4.32 4.48 2dj3A12 LYS 26 HB2 -0.02 0.18 -0.19 -0.04 1.87 1.80 2dj3A12 LYS 26 HB3 -0.01 0.00 -0.16 -0.04 1.79 1.58 2dj3A12 LYS 26 HG2 -0.03 -0.08 -0.13 -0.04 1.46 1.18 2dj3A12 LYS 26 HG3 -0.05 0.05 -0.29 -0.04 1.46 1.13 2dj3A12 LYS 26 HD2 -0.04 -0.00 -0.23 -0.04 1.69 1.38 2dj3A12 LYS 26 HD3 -0.03 -0.04 -0.52 -0.04 1.68 1.06 2dj3A12 LYS 26 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.84 2dj3A12 LYS 26 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.83 2dj3A12 ASP 27 H -0.02 0.37 0.24 -0.55 8.40 8.43 2dj3A12 ASP 27 HA -0.17 0.31 0.77 -0.75 4.63 4.79 2dj3A12 ASP 27 HB2 -0.14 -0.03 0.13 -0.04 2.71 2.63 2dj3A12 ASP 27 HB3 -0.39 0.02 -0.10 -0.04 2.70 2.18 2dj3A12 VAL 28 H -0.24 0.46 0.33 -0.55 8.24 8.25 2dj3A12 VAL 28 HA -0.18 0.10 0.91 -0.75 4.13 4.21 2dj3A12 VAL 28 HB -0.18 0.05 0.17 -0.04 2.12 2.12 2dj3A12 VAL 28 HG13 -0.13 0.00 -0.14 -0.04 0.97 0.66 2dj3A12 VAL 28 HG23 -0.11 0.07 -0.14 -0.04 0.95 0.73 2dj3A12 LEU 29 H -0.16 0.26 0.11 -0.55 8.37 8.03 2dj3A12 LEU 29 HA -0.11 0.22 0.96 -0.75 4.35 4.67 2dj3A12 LEU 29 HB2 -0.04 0.02 -0.02 -0.04 1.64 1.56 2dj3A12 LEU 29 HB3 -0.02 -0.08 0.18 -0.04 1.64 1.68 2dj3A12 LEU 29 HG 0.17 0.01 -0.31 -0.04 1.64 1.47 2dj3A12 LEU 29 HD13 0.39 -0.00 -0.31 -0.04 0.93 0.97 2dj3A12 LEU 29 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 2dj3A12 ILE 30 H -0.02 0.47 0.35 -0.55 8.25 8.49 2dj3A12 ILE 30 HA -0.09 0.28 0.71 -0.75 4.18 4.32 2dj3A12 ILE 30 HB -0.25 0.02 -0.01 -0.04 1.89 1.62 2dj3A12 ILE 30 HG12 -0.14 -0.04 -0.17 -0.04 1.49 1.10 2dj3A12 ILE 30 HG13 -0.74 -0.05 -0.34 -0.04 1.21 0.04 2dj3A12 ILE 30 HG23 -0.09 0.02 0.04 -0.04 0.93 0.87 2dj3A12 ILE 30 HD13 -0.07 -0.05 -0.33 -0.04 0.88 0.39 2dj3A12 GLU 31 H -0.11 0.34 0.38 -0.55 8.60 8.67 2dj3A12 GLU 31 HA -0.22 0.27 1.18 -0.75 4.29 4.76 2dj3A12 GLU 31 HB2 -0.31 0.02 -0.07 -0.04 2.09 1.69 2dj3A12 GLU 31 HB3 -0.48 0.03 0.17 -0.04 1.99 1.67 2dj3A12 GLU 31 HG2 -0.24 -0.08 -0.34 -0.04 2.34 1.64 2dj3A12 GLU 31 HG3 -0.25 -0.03 -0.27 -0.04 2.34 1.75 2dj3A12 PHE 32 H -0.28 0.66 0.27 -0.55 8.34 8.43 2dj3A12 PHE 32 HA 0.02 0.25 0.79 -0.75 4.62 4.92 2dj3A12 PHE 32 HB2 0.04 0.04 0.23 -0.04 3.15 3.41 2dj3A12 PHE 32 HB3 0.12 -0.11 0.10 -0.04 3.06 3.14 2dj3A12 PHE 32 HD2 0.16 -0.01 -0.10 -0.04 7.28 7.30 2dj3A12 PHE 32 HE2 0.33 -0.02 -0.19 -0.04 7.38 7.46 2dj3A12 PHE 32 HZ 0.45 0.00 -0.14 -0.04 7.32 7.59 2dj3A12 TYR 33 H -0.13 0.40 0.45 -0.55 8.29 8.47 2dj3A12 TYR 33 HA 0.12 0.10 0.92 -0.75 4.56 4.94 2dj3A12 TYR 33 HB2 -0.09 -0.03 0.05 -0.04 3.06 2.94 2dj3A12 TYR 33 HB3 -0.08 0.07 -0.03 -0.04 2.98 2.90 2dj3A12 TYR 33 HD2 -0.10 0.04 -0.28 -0.04 7.15 6.77 2dj3A12 TYR 33 HE2 -0.02 -0.00 -0.14 -0.04 6.85 6.64 2dj3A12 ALA 34 H -0.18 0.15 0.15 -0.55 8.40 7.98 2dj3A12 ALA 34 HA -0.78 0.24 0.99 -0.75 4.34 4.03 2dj3A12 ALA 34 HB3 -2.74 0.03 -0.03 -0.04 1.41 -1.37 2dj3A12 PRO 35 HA -0.06 0.12 0.39 -0.51 4.44 4.38 2dj3A12 PRO 35 HB2 0.05 0.08 0.07 -0.04 2.28 2.44 2dj3A12 PRO 35 HB3 0.05 0.03 0.09 -0.04 2.02 2.16 2dj3A12 PRO 35 HG2 0.11 0.08 -0.02 -0.04 2.03 2.15 2dj3A12 PRO 35 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 2dj3A12 PRO 35 HD2 -0.60 0.10 0.22 -0.04 3.68 3.36 2dj3A12 PRO 35 HD3 -0.20 0.16 0.16 -0.04 3.65 3.73 2dj3A12 TRP 36 H -1.01 -0.03 -0.79 -0.55 7.97 5.59 2dj3A12 TRP 36 HA -0.01 0.26 0.82 -0.75 4.62 4.93 2dj3A12 TRP 36 HB2 -0.03 0.02 0.14 -0.04 3.23 3.32 2dj3A12 TRP 36 HB3 -0.03 0.06 -0.04 -0.04 3.23 3.17 2dj3A12 TRP 36 HD1 -0.07 0.03 -0.10 -0.04 7.22 7.04 2dj3A12 TRP 36 HE1 -0.16 0.03 -0.03 -0.04 10.20 10.01 2dj3A12 TRP 36 HE3 -0.05 -0.01 -0.29 -0.04 7.59 7.19 2dj3A12 TRP 36 HZ2 -0.29 0.05 -0.09 -0.04 7.44 7.08 2dj3A12 TRP 36 HZ3 0.03 -0.00 -0.07 -0.04 7.13 7.04 2dj3A12 TRP 36 HH2 0.15 0.07 -0.12 -0.04 7.19 7.25 2dj3A12 CYS 37 H -0.27 0.40 -0.15 -0.55 8.50 7.94 2dj3A12 CYS 37 HA 0.15 0.22 0.98 -0.75 4.58 5.18 2dj3A12 CYS 37 HB2 -0.51 0.05 -0.03 -0.04 2.97 2.44 2dj3A12 CYS 37 HB3 -0.25 0.02 0.15 -0.04 2.97 2.85 2dj3A12 GLY 38 H 0.15 0.26 0.17 -0.55 8.43 8.47 2dj3A12 GLY 38 HA2 0.03 0.15 0.50 -0.51 4.01 4.18 2dj3A12 GLY 38 HA3 0.06 0.14 0.36 -0.51 4.01 4.05 2dj3A12 HIS 39 H 0.31 0.17 0.01 -0.55 8.41 8.35 2dj3A12 HIS 39 HA 0.02 0.09 0.40 -0.75 4.63 4.38 2dj3A12 HIS 39 HB2 0.04 0.06 0.06 -0.04 3.26 3.38 2dj3A12 HIS 39 HB3 0.03 0.05 0.12 -0.04 3.20 3.36 2dj3A12 HIS 39 HD2 0.06 -0.12 0.12 -0.04 6.97 6.98 2dj3A12 HIS 39 HE1 0.02 0.03 0.04 -0.04 7.75 7.80 2dj3A12 CYS 40 H 0.07 0.11 -0.84 -0.55 8.50 7.29 2dj3A12 CYS 40 HA 0.02 0.10 0.53 -0.75 4.58 4.47 2dj3A12 CYS 40 HB2 -0.00 -0.13 0.08 -0.04 2.97 2.87 2dj3A12 CYS 40 HB3 -0.06 0.32 0.13 -0.04 2.97 3.32 2dj3A12 LYS 41 H -0.00 0.33 -0.09 -0.55 8.42 8.11 2dj3A12 LYS 41 HA -0.04 0.06 0.47 -0.75 4.32 4.06 2dj3A12 LYS 41 HB2 -0.01 0.06 0.17 -0.04 1.87 2.04 2dj3A12 LYS 41 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.81 2dj3A12 LYS 41 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.44 2dj3A12 LYS 41 HG3 -0.00 0.05 0.27 -0.04 1.46 1.75 2dj3A12 LYS 41 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 2dj3A12 LYS 41 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2dj3A12 LYS 41 HE2 0.01 -0.10 0.06 -0.04 2.99 2.93 2dj3A12 LYS 41 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01 2dj3A12 GLN 42 H -0.01 0.35 -0.09 -0.55 8.47 8.17 2dj3A12 GLN 42 HA -0.01 0.09 0.45 -0.75 4.36 4.14 2dj3A12 GLN 42 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.19 2dj3A12 GLN 42 HB3 -0.04 0.01 0.11 -0.04 2.02 2.06 2dj3A12 GLN 42 HG2 0.00 0.16 0.05 -0.04 2.40 2.57 2dj3A12 GLN 42 HG3 0.02 -0.01 -0.34 -0.04 2.39 2.02 2dj3A12 GLN 42 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 2dj3A12 GLN 42 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.64 2dj3A12 LEU 43 H 0.01 0.16 -0.53 -0.55 8.37 7.46 2dj3A12 LEU 43 HA 0.05 0.06 0.66 -0.75 4.35 4.37 2dj3A12 LEU 43 HB2 0.06 0.09 0.11 -0.04 1.64 1.87 2dj3A12 LEU 43 HB3 0.03 0.05 0.15 -0.04 1.64 1.82 2dj3A12 LEU 43 HG 0.08 -0.11 -0.16 -0.04 1.64 1.42 2dj3A12 LEU 43 HD13 0.13 0.00 -0.08 -0.04 0.93 0.94 2dj3A12 LEU 43 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2dj3A12 GLU 44 H -0.02 0.45 -0.17 -0.55 8.60 8.32 2dj3A12 GLU 44 HA -0.05 -0.04 0.34 -0.75 4.29 3.78 2dj3A12 GLU 44 HB2 -0.04 0.35 0.24 -0.04 2.09 2.60 2dj3A12 GLU 44 HB3 -0.05 -0.07 -0.00 -0.04 1.99 1.83 2dj3A12 GLU 44 HG2 -0.19 -0.10 0.04 -0.04 2.34 2.06 2dj3A12 GLU 44 HG3 -0.10 0.07 0.00 -0.04 2.34 2.27 2dj3A12 PRO 45 HA 0.01 0.05 0.47 -0.51 4.44 4.47 2dj3A12 PRO 45 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 2dj3A12 PRO 45 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dj3A12 PRO 45 HG2 0.02 0.10 0.03 -0.04 2.03 2.14 2dj3A12 PRO 45 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 2dj3A12 PRO 45 HD2 0.01 0.01 -0.75 -0.04 3.68 2.91 2dj3A12 PRO 45 HD3 -0.01 0.18 0.08 -0.04 3.65 3.85 2dj3A12 ILE 46 H 0.05 0.28 -0.21 -0.55 8.25 7.82 2dj3A12 ILE 46 HA 0.04 -0.02 0.42 -0.75 4.18 3.88 2dj3A12 ILE 46 HB 0.09 0.11 0.18 -0.04 1.89 2.23 2dj3A12 ILE 46 HG12 0.05 -0.13 0.12 -0.04 1.49 1.48 2dj3A12 ILE 46 HG13 0.04 0.13 0.20 -0.04 1.21 1.55 2dj3A12 ILE 46 HG23 0.09 -0.04 -0.14 -0.04 0.93 0.79 2dj3A12 ILE 46 HD13 0.06 0.04 0.06 -0.04 0.88 0.99 2dj3A12 TYR 47 H 0.16 0.80 -0.24 -0.55 8.29 8.46 2dj3A12 TYR 47 HA 0.01 0.03 0.43 -0.75 4.56 4.28 2dj3A12 TYR 47 HB2 0.00 0.01 -0.05 -0.04 3.06 2.98 2dj3A12 TYR 47 HB3 -0.01 0.10 -0.06 -0.04 2.98 2.96 2dj3A12 TYR 47 HD2 0.00 -0.02 -0.14 -0.04 7.15 6.96 2dj3A12 TYR 47 HE2 -0.01 0.02 -0.19 -0.04 6.85 6.64 2dj3A12 THR 48 H 0.08 0.31 -0.29 -0.55 8.28 7.83 2dj3A12 THR 48 HA 0.01 0.00 0.42 -0.75 4.39 4.08 2dj3A12 THR 48 HB 0.02 0.23 0.31 -0.04 4.32 4.83 2dj3A12 THR 48 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2dj3A12 SER 49 H 0.00 0.46 0.00 -0.55 8.46 8.38 2dj3A12 SER 49 HA -0.01 0.05 0.42 -0.75 4.49 4.19 2dj3A12 SER 49 HB2 0.00 0.06 0.15 -0.04 3.95 4.12 2dj3A12 SER 49 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2dj3A12 LEU 50 H -0.04 0.27 -0.50 -0.55 8.37 7.55 2dj3A12 LEU 50 HA 0.09 0.01 0.38 -0.75 4.35 4.08 2dj3A12 LEU 50 HB2 -0.06 0.04 0.13 -0.04 1.64 1.71 2dj3A12 LEU 50 HB3 -0.35 0.21 0.08 -0.04 1.64 1.53 2dj3A12 LEU 50 HG -0.21 0.02 -0.04 -0.04 1.64 1.36 2dj3A12 LEU 50 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 2dj3A12 LEU 50 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.47 2dj3A12 GLY 51 H -0.11 0.46 -0.42 -0.55 8.43 7.80 2dj3A12 GLY 51 HA2 -0.08 0.06 0.67 -0.51 4.01 4.15 2dj3A12 GLY 51 HA3 -0.10 0.06 0.27 -0.51 4.01 3.73 2dj3A12 LYS 52 H -0.02 0.46 0.12 -0.55 8.42 8.42 2dj3A12 LYS 52 HA -0.01 0.15 0.55 -0.75 4.32 4.26 2dj3A12 LYS 52 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 2dj3A12 LYS 52 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 2dj3A12 LYS 52 HG2 -0.01 0.07 0.16 -0.04 1.46 1.63 2dj3A12 LYS 52 HG3 -0.02 0.01 -0.22 -0.04 1.46 1.19 2dj3A12 LYS 52 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.53 2dj3A12 LYS 52 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 2dj3A12 LYS 52 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2dj3A12 LYS 52 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 2dj3A12 LYS 53 H 0.00 0.56 -0.13 -0.55 8.42 8.30 2dj3A12 LYS 53 HA -0.07 0.10 0.55 -0.75 4.32 4.14 2dj3A12 LYS 53 HB2 -0.13 -0.05 0.05 -0.04 1.87 1.70 2dj3A12 LYS 53 HB3 -0.03 0.09 0.12 -0.04 1.79 1.92 2dj3A12 LYS 53 HG2 0.15 0.04 0.14 -0.04 1.46 1.75 2dj3A12 LYS 53 HG3 -0.26 0.05 -0.29 -0.04 1.46 0.92 2dj3A12 LYS 53 HD2 0.25 -0.06 -0.00 -0.04 1.69 1.84 2dj3A12 LYS 53 HD3 -0.22 -0.02 -0.06 -0.04 1.68 1.35 2dj3A12 LYS 53 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 2dj3A12 LYS 53 HE3 0.02 -0.07 -0.27 -0.04 2.99 2.63 2dj3A12 TYR 54 H 0.13 0.24 -0.34 -0.55 8.29 7.78 2dj3A12 TYR 54 HA -0.03 0.12 0.60 -0.75 4.56 4.50 2dj3A12 TYR 54 HB2 -0.06 0.26 0.15 -0.04 3.06 3.37 2dj3A12 TYR 54 HB3 -0.02 -0.05 0.07 -0.04 2.98 2.93 2dj3A12 TYR 54 HD2 -0.03 0.12 0.06 -0.04 7.15 7.25 2dj3A12 TYR 54 HE2 -0.03 -0.05 0.01 -0.04 6.85 6.73 2dj3A12 LYS 55 H 0.03 0.09 -0.72 -0.55 8.42 7.27 2dj3A12 LYS 55 HA 0.02 0.06 0.45 -0.75 4.32 4.10 2dj3A12 LYS 55 HB2 0.00 -0.04 0.15 -0.04 1.87 1.94 2dj3A12 LYS 55 HB3 0.00 0.12 0.28 -0.04 1.79 2.15 2dj3A12 LYS 55 HG2 -0.01 -0.00 0.11 -0.04 1.46 1.51 2dj3A12 LYS 55 HG3 -0.01 -0.05 -0.10 -0.04 1.46 1.26 2dj3A12 LYS 55 HD2 -0.01 -0.03 -0.15 -0.04 1.69 1.45 2dj3A12 LYS 55 HD3 -0.00 -0.02 -0.36 -0.04 1.68 1.26 2dj3A12 LYS 55 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2dj3A12 LYS 55 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 2dj3A12 GLY 56 H -0.01 0.13 -0.66 -0.55 8.43 7.34 2dj3A12 GLY 56 HA2 -0.01 0.19 0.76 -0.51 4.01 4.45 2dj3A12 GLY 56 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.75 2dj3A12 GLN 57 H 0.03 0.39 -0.48 -0.55 8.47 7.86 2dj3A12 GLN 57 HA 0.02 0.12 0.77 -0.75 4.36 4.51 2dj3A12 GLN 57 HB2 0.13 0.11 0.09 -0.04 2.15 2.43 2dj3A12 GLN 57 HB3 0.09 0.01 -0.09 -0.04 2.02 1.99 2dj3A12 GLN 57 HG2 0.05 0.01 0.09 -0.04 2.40 2.51 2dj3A12 GLN 57 HG3 0.21 -0.04 0.01 -0.04 2.39 2.53 2dj3A12 GLN 57 HE21 0.14 -0.02 -0.07 -0.04 6.97 6.98 2dj3A12 GLN 57 HE22 0.09 0.05 -0.01 -0.04 7.69 7.78 2dj3A12 LYS 58 H 0.04 0.10 0.11 -0.55 8.42 8.11 2dj3A12 LYS 58 HA 0.01 0.12 0.73 -0.75 4.32 4.42 2dj3A12 LYS 58 HB2 0.02 -0.03 0.19 -0.04 1.87 2.01 2dj3A12 LYS 58 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2dj3A12 LYS 58 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 2dj3A12 LYS 58 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 2dj3A12 LYS 58 HD2 0.01 0.00 0.02 -0.04 1.69 1.67 2dj3A12 LYS 58 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 2dj3A12 LYS 58 HE2 0.00 0.05 -0.03 -0.04 2.99 2.96 2dj3A12 LYS 58 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2dj3A12 ASP 59 H 0.01 0.20 0.17 -0.55 8.40 8.23 2dj3A12 ASP 59 HA 0.00 0.02 0.31 -0.75 4.63 4.20 2dj3A12 ASP 59 HB2 0.02 0.03 0.35 -0.04 2.71 3.07 2dj3A12 ASP 59 HB3 0.00 0.07 0.22 -0.04 2.70 2.95 2dj3A12 LEU 60 H 0.01 0.23 -0.21 -0.55 8.37 7.86 2dj3A12 LEU 60 HA -0.02 0.30 0.75 -0.75 4.35 4.62 2dj3A12 LEU 60 HB2 0.06 0.05 -0.40 -0.04 1.64 1.31 2dj3A12 LEU 60 HB3 0.07 0.07 -0.06 -0.04 1.64 1.68 2dj3A12 LEU 60 HG -0.01 -0.05 -0.11 -0.04 1.64 1.42 2dj3A12 LEU 60 HD13 0.10 0.05 0.02 -0.04 0.93 1.05 2dj3A12 LEU 60 HD23 0.10 -0.03 -0.06 -0.04 0.89 0.87 2dj3A12 VAL 61 H -0.07 0.37 0.05 -0.55 8.24 8.05 2dj3A12 VAL 61 HA -0.02 0.22 0.82 -0.75 4.13 4.40 2dj3A12 VAL 61 HB -0.05 -0.04 0.02 -0.04 2.12 2.01 2dj3A12 VAL 61 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 2dj3A12 VAL 61 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 2dj3A12 ILE 62 H -0.03 0.25 0.05 -0.55 8.25 7.97 2dj3A12 ILE 62 HA -0.05 0.05 0.68 -0.75 4.18 4.10 2dj3A12 ILE 62 HB -0.11 -0.01 0.20 -0.04 1.89 1.92 2dj3A12 ILE 62 HG12 -0.14 -0.02 -0.00 -0.04 1.49 1.29 2dj3A12 ILE 62 HG13 -0.10 0.01 -0.02 -0.04 1.21 1.05 2dj3A12 ILE 62 HG23 -0.34 0.03 -0.14 -0.04 0.93 0.43 2dj3A12 ILE 62 HD13 -0.29 -0.03 -0.24 -0.04 0.88 0.29 2dj3A12 ALA 63 H 0.00 0.39 0.34 -0.55 8.40 8.59 2dj3A12 ALA 63 HA 0.06 0.10 1.08 -0.75 4.34 4.83 2dj3A12 ALA 63 HB3 -0.02 -0.02 -0.06 -0.04 1.41 1.26 2dj3A12 LYS 64 H 0.09 0.71 0.41 -0.55 8.42 9.08 2dj3A12 LYS 64 HA 0.03 -0.10 0.98 -0.75 4.32 4.48 2dj3A12 LYS 64 HB2 0.29 0.07 0.21 -0.04 1.87 2.40 2dj3A12 LYS 64 HB3 0.17 0.04 -0.08 -0.04 1.79 1.88 2dj3A12 LYS 64 HG2 0.16 0.08 -0.14 -0.04 1.46 1.52 2dj3A12 LYS 64 HG3 0.31 -0.09 -0.20 -0.04 1.46 1.44 2dj3A12 LYS 64 HD2 0.06 -0.03 -0.09 -0.04 1.69 1.59 2dj3A12 LYS 64 HD3 0.14 0.03 -0.13 -0.04 1.68 1.68 2dj3A12 LYS 64 HE2 -0.01 0.00 -0.11 -0.04 2.99 2.83 2dj3A12 LYS 64 HE3 0.09 0.06 -0.24 -0.04 2.99 2.86 2dj3A12 MET 65 H 0.06 0.49 0.25 -0.55 8.47 8.72 2dj3A12 MET 65 HA 0.06 0.12 0.72 -0.75 4.52 4.66 2dj3A12 MET 65 HB2 0.16 0.19 -0.08 -0.04 2.15 2.38 2dj3A12 MET 65 HB3 0.35 -0.07 -0.14 -0.04 2.03 2.13 2dj3A12 MET 65 HG2 0.23 -0.06 -0.36 -0.04 2.63 2.40 2dj3A12 MET 65 HG3 0.10 -0.15 0.15 -0.04 2.56 2.62 2dj3A12 MET 65 HE3 0.09 0.01 -0.31 -0.04 2.10 1.85 2dj3A12 ASP 66 H -0.05 0.21 0.16 -0.55 8.40 8.16 2dj3A12 ASP 66 HA -0.47 0.36 0.95 -0.75 4.63 4.71 2dj3A12 ASP 66 HB2 -0.08 -0.06 0.31 -0.04 2.71 2.84 2dj3A12 ASP 66 HB3 -0.18 0.02 0.20 -0.04 2.70 2.69 2dj3A12 ALA 67 H 0.10 0.35 0.10 -0.55 8.40 8.40 2dj3A12 ALA 67 HA -0.04 0.20 0.36 -0.75 4.34 4.10 2dj3A12 ALA 67 HB3 -0.06 0.02 0.03 -0.04 1.41 1.37 2dj3A12 THR 68 H 0.01 -0.01 -0.55 -0.55 8.28 7.18 2dj3A12 THR 68 HA 0.20 0.14 0.37 -0.75 4.39 4.34 2dj3A12 THR 68 HB 0.36 0.04 0.02 -0.04 4.32 4.70 2dj3A12 THR 68 HG23 -0.14 -0.02 -0.00 -0.04 1.22 1.02 2dj3A12 ALA 69 H 0.01 0.27 -0.14 -0.55 8.40 7.99 2dj3A12 ALA 69 HA 0.03 0.19 0.81 -0.75 4.34 4.61 2dj3A12 ALA 69 HB3 0.02 -0.03 0.07 -0.04 1.41 1.42 2dj3A12 ASN 70 H 0.00 0.56 0.17 -0.55 8.53 8.71 2dj3A12 ASN 70 HA -0.01 0.08 0.71 -0.75 4.76 4.79 2dj3A12 ASN 70 HB2 0.02 0.03 -0.03 -0.04 2.88 2.86 2dj3A12 ASN 70 HB3 -0.00 -0.03 -0.09 -0.04 2.79 2.63 2dj3A12 ASN 70 HD21 0.02 0.04 0.12 -0.04 7.03 7.17 2dj3A12 ASN 70 HD22 0.03 0.03 0.06 -0.04 7.74 7.82 2dj3A12 ASP 71 H -0.05 0.11 0.12 -0.55 8.40 8.04 2dj3A12 ASP 71 HA -0.09 0.20 0.63 -0.75 4.63 4.61 2dj3A12 ASP 71 HB2 -0.07 -0.07 0.13 -0.04 2.71 2.66 2dj3A12 ASP 71 HB3 -0.07 0.09 -0.03 -0.04 2.70 2.65 2dj3A12 ILE 72 H -0.21 0.24 0.13 -0.55 8.25 7.87 2dj3A12 ILE 72 HA -0.50 -0.12 0.34 -0.75 4.18 3.15 2dj3A12 ILE 72 HB -0.28 0.13 0.12 -0.04 1.89 1.82 2dj3A12 ILE 72 HG12 -0.52 -0.08 -0.07 -0.04 1.49 0.78 2dj3A12 ILE 72 HG13 -0.38 0.07 0.08 -0.04 1.21 0.94 2dj3A12 ILE 72 HG23 -0.48 -0.02 -0.13 -0.04 0.93 0.26 2dj3A12 ILE 72 HD13 -0.95 0.05 -0.07 -0.04 0.88 -0.14 2dj3A12 THR 73 H -0.39 0.02 0.26 -0.55 8.28 7.62 2dj3A12 THR 73 HA -0.13 0.12 0.44 -0.75 4.39 4.06 2dj3A12 THR 73 HB -0.10 0.02 0.03 -0.04 4.32 4.23 2dj3A12 THR 73 HG23 -0.10 0.04 0.09 -0.04 1.22 1.20 2dj3A12 ASN 74 H -0.36 -0.11 -0.12 -0.55 8.53 7.40 2dj3A12 ASN 74 HA -0.05 0.05 0.27 -0.75 4.76 4.28 2dj3A12 ASN 74 HB2 -0.18 0.03 -0.05 -0.04 2.88 2.64 2dj3A12 ASN 74 HB3 0.11 -0.21 0.08 -0.04 2.79 2.74 2dj3A12 ASN 74 HD21 0.15 -0.03 -0.00 -0.04 7.03 7.11 2dj3A12 ASN 74 HD22 0.08 0.07 -0.08 -0.04 7.74 7.76 2dj3A12 ASP 75 H 0.04 -0.04 0.18 -0.55 8.40 8.04 2dj3A12 ASP 75 HA -0.02 0.32 0.87 -0.75 4.63 5.05 2dj3A12 ASP 75 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 2dj3A12 ASP 75 HB3 0.00 0.02 -0.02 -0.04 2.70 2.66 2dj3A12 GLN 76 H 0.09 -0.09 0.14 -0.55 8.47 8.08 2dj3A12 GLN 76 HA -0.01 0.15 0.55 -0.75 4.36 4.30 2dj3A12 GLN 76 HB2 0.09 -0.04 0.09 -0.04 2.15 2.25 2dj3A12 GLN 76 HB3 -0.05 0.05 0.14 -0.04 2.02 2.13 2dj3A12 GLN 76 HG2 0.04 0.34 0.25 -0.04 2.40 2.99 2dj3A12 GLN 76 HG3 0.03 -0.07 0.05 -0.04 2.39 2.35 2dj3A12 GLN 76 HE21 0.20 0.18 0.05 -0.04 6.97 7.36 2dj3A12 GLN 76 HE22 0.14 -0.13 0.05 -0.04 7.69 7.71 2dj3A12 TYR 77 H 0.26 -0.07 -0.25 -0.55 8.29 7.68 2dj3A12 TYR 77 HA -0.50 0.11 0.47 -0.75 4.56 3.89 2dj3A12 TYR 77 HB2 -0.09 -0.08 -0.01 -0.04 3.06 2.84 2dj3A12 TYR 77 HB3 -0.08 -0.00 -0.11 -0.04 2.98 2.74 2dj3A12 TYR 77 HD2 0.10 -0.10 -0.08 -0.04 7.15 7.03 2dj3A12 TYR 77 HE2 0.08 0.09 -0.13 -0.04 6.85 6.84 2dj3A12 LYS 78 H -0.12 0.31 0.10 -0.55 8.42 8.16 2dj3A12 LYS 78 HA -0.08 0.17 0.83 -0.75 4.32 4.49 2dj3A12 LYS 78 HB2 -0.00 0.06 0.04 -0.04 1.87 1.93 2dj3A12 LYS 78 HB3 -0.01 -0.05 -0.11 -0.04 1.79 1.57 2dj3A12 LYS 78 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.27 2dj3A12 LYS 78 HG3 -0.03 0.12 -0.41 -0.04 1.46 1.09 2dj3A12 LYS 78 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.63 2dj3A12 LYS 78 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.60 2dj3A12 LYS 78 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.84 2dj3A12 LYS 78 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2dj3A12 VAL 79 H -0.14 0.23 -0.01 -0.55 8.24 7.77 2dj3A12 VAL 79 HA -0.03 0.10 0.66 -0.75 4.13 4.10 2dj3A12 VAL 79 HB -0.19 0.02 0.14 -0.04 2.12 2.05 2dj3A12 VAL 79 HG13 -0.66 -0.00 -0.10 -0.04 0.97 0.16 2dj3A12 VAL 79 HG23 -0.42 -0.02 -0.09 -0.04 0.95 0.38 2dj3A12 GLU 80 H -0.04 0.31 0.10 -0.55 8.60 8.42 2dj3A12 GLU 80 HA -0.03 0.10 0.43 -0.75 4.29 4.04 2dj3A12 GLU 80 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 2dj3A12 GLU 80 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 2dj3A12 GLU 80 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.17 2dj3A12 GLU 80 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.31 2dj3A12 GLY 81 H -0.21 0.08 -0.13 -0.55 8.43 7.62 2dj3A12 GLY 81 HA2 0.06 0.15 0.49 -0.51 4.01 4.20 2dj3A12 GLY 81 HA3 -0.02 0.01 0.28 -0.51 4.01 3.77 2dj3A12 PHE 82 H 0.13 0.23 0.14 -0.55 8.34 8.28 2dj3A12 PHE 82 HA -0.00 0.11 0.45 -0.75 4.62 4.42 2dj3A12 PHE 82 HB2 -0.15 -0.06 -0.02 -0.04 3.15 2.87 2dj3A12 PHE 82 HB3 -0.14 -0.12 0.07 -0.04 3.06 2.83 2dj3A12 PHE 82 HD2 0.05 0.01 -0.27 -0.04 7.28 7.03 2dj3A12 PHE 82 HE2 0.21 -0.03 -0.25 -0.04 7.38 7.27 2dj3A12 PHE 82 HZ 0.13 0.03 -0.22 -0.04 7.32 7.21 2dj3A12 PRO 83 HA 0.19 0.10 0.37 -0.51 4.44 4.58 2dj3A12 PRO 83 HB2 0.02 0.02 -0.05 -0.04 2.28 2.23 2dj3A12 PRO 83 HB3 0.05 -0.02 0.03 -0.04 2.02 2.04 2dj3A12 PRO 83 HG2 0.03 0.07 -0.05 -0.04 2.03 2.04 2dj3A12 PRO 83 HG3 0.07 0.07 -0.01 -0.04 2.03 2.12 2dj3A12 PRO 83 HD2 0.01 0.16 0.27 -0.04 3.68 4.08 2dj3A12 PRO 83 HD3 0.11 -0.06 0.06 -0.04 3.65 3.73 2dj3A12 THR 84 H 0.05 0.21 0.01 -0.55 8.28 8.00 2dj3A12 THR 84 HA -0.05 0.12 0.64 -0.75 4.39 4.34 2dj3A12 THR 84 HB 0.21 -0.05 0.18 -0.04 4.32 4.62 2dj3A12 THR 84 HG23 0.26 0.00 -0.13 -0.04 1.22 1.31 2dj3A12 ILE 85 H -0.10 0.19 0.14 -0.55 8.25 7.93 2dj3A12 ILE 85 HA -0.07 0.21 1.05 -0.75 4.18 4.62 2dj3A12 ILE 85 HB -0.05 -0.05 0.10 -0.04 1.89 1.86 2dj3A12 ILE 85 HG12 -0.05 0.05 -0.10 -0.04 1.49 1.35 2dj3A12 ILE 85 HG13 -0.04 -0.16 -0.21 -0.04 1.21 0.75 2dj3A12 ILE 85 HG23 0.11 0.02 -0.14 -0.04 0.93 0.88 2dj3A12 ILE 85 HD13 0.11 0.01 -0.07 -0.04 0.88 0.89 2dj3A12 TYR 86 H 0.07 0.71 0.32 -0.55 8.29 8.84 2dj3A12 TYR 86 HA 0.11 0.26 0.84 -0.75 4.56 5.01 2dj3A12 TYR 86 HB2 0.10 0.01 0.00 -0.04 3.06 3.13 2dj3A12 TYR 86 HB3 0.16 0.01 -0.13 -0.04 2.98 2.98 2dj3A12 TYR 86 HD2 0.07 -0.05 -0.33 -0.04 7.15 6.80 2dj3A12 TYR 86 HE2 0.02 0.03 -0.18 -0.04 6.85 6.69 2dj3A12 PHE 87 H 0.40 0.59 0.27 -0.55 8.34 9.05 2dj3A12 PHE 87 HA 0.13 0.08 0.88 -0.75 4.62 4.96 2dj3A12 PHE 87 HB2 0.27 -0.04 0.01 -0.04 3.15 3.35 2dj3A12 PHE 87 HB3 0.01 0.02 0.20 -0.04 3.06 3.25 2dj3A12 PHE 87 HD2 -0.00 -0.05 -0.23 -0.04 7.28 6.95 2dj3A12 PHE 87 HE2 -0.05 -0.08 -0.13 -0.04 7.38 7.09 2dj3A12 PHE 87 HZ -0.03 -0.06 -0.07 -0.04 7.32 7.13 2dj3A12 ALA 88 H -0.28 0.45 0.14 -0.55 8.40 8.17 2dj3A12 ALA 88 HA 0.14 0.21 0.85 -0.75 4.34 4.79 2dj3A12 ALA 88 HB3 0.02 -0.03 0.17 -0.04 1.41 1.53 2dj3A12 PRO 89 HA 0.14 0.03 0.37 -0.51 4.44 4.48 2dj3A12 PRO 89 HB2 0.13 -0.04 -0.14 -0.04 2.28 2.19 2dj3A12 PRO 89 HB3 0.32 0.13 0.01 -0.04 2.02 2.44 2dj3A12 PRO 89 HG2 0.11 -0.12 -0.28 -0.04 2.03 1.70 2dj3A12 PRO 89 HG3 0.13 0.10 0.01 -0.04 2.03 2.24 2dj3A12 PRO 89 HD2 0.15 0.11 0.16 -0.04 3.68 4.05 2dj3A12 PRO 89 HD3 0.36 0.28 -0.05 -0.04 3.65 4.19 2dj3A12 SER 90 H 0.02 0.11 -0.02 -0.55 8.46 8.02 2dj3A12 SER 90 HA 0.00 0.04 0.18 -0.75 4.49 3.95 2dj3A12 SER 90 HB2 0.00 0.17 -0.60 -0.04 3.95 3.48 2dj3A12 SER 90 HB3 -0.01 -0.06 -0.53 -0.04 3.93 3.29 2dj3A12 GLY 91 H 0.02 0.10 0.13 -0.55 8.43 8.14 2dj3A12 GLY 91 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 2dj3A12 GLY 91 HA3 0.03 0.25 0.89 -0.51 4.01 4.67 2dj3A12 ASP 92 H 0.05 0.39 -0.34 -0.55 8.40 7.95 2dj3A12 ASP 92 HA 0.04 0.13 0.82 -0.75 4.63 4.86 2dj3A12 ASP 92 HB2 0.04 -0.01 -0.01 -0.04 2.71 2.69 2dj3A12 ASP 92 HB3 0.06 0.08 0.06 -0.04 2.70 2.86 2dj3A12 LYS 93 H 0.05 0.08 -0.46 -0.55 8.42 7.54 2dj3A12 LYS 93 HA 0.12 0.12 0.26 -0.75 4.32 4.06 2dj3A12 LYS 93 HB2 0.07 -0.05 -0.08 -0.04 1.87 1.78 2dj3A12 LYS 93 HB3 0.10 0.01 -0.08 -0.04 1.79 1.78 2dj3A12 LYS 93 HG2 0.04 0.24 -0.39 -0.04 1.46 1.31 2dj3A12 LYS 93 HG3 0.03 -0.14 -0.12 -0.04 1.46 1.19 2dj3A12 LYS 93 HD2 -0.00 0.06 -0.26 -0.04 1.69 1.44 2dj3A12 LYS 93 HD3 -0.01 0.09 -0.12 -0.04 1.68 1.60 2dj3A12 LYS 93 HE2 -0.01 -0.21 -0.65 -0.04 2.99 2.08 2dj3A12 LYS 93 HE3 -0.05 -0.14 -0.95 -0.04 2.99 1.81 2dj3A12 LYS 94 H 0.07 0.10 -0.27 -0.55 8.42 7.76 2dj3A12 LYS 94 HA 0.09 -0.05 0.27 -0.75 4.32 3.88 2dj3A12 LYS 94 HB2 0.05 -0.00 0.07 -0.04 1.87 1.94 2dj3A12 LYS 94 HB3 0.05 0.04 -0.05 -0.04 1.79 1.79 2dj3A12 LYS 94 HG2 0.03 0.00 -0.03 -0.04 1.46 1.42 2dj3A12 LYS 94 HG3 0.05 0.02 -0.02 -0.04 1.46 1.45 2dj3A12 LYS 94 HD2 0.05 -0.05 0.06 -0.04 1.69 1.71 2dj3A12 LYS 94 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 2dj3A12 LYS 94 HE2 0.03 0.02 0.00 -0.04 2.99 2.99 2dj3A12 LYS 94 HE3 0.03 -0.02 0.01 -0.04 2.99 2.98 2dj3A12 ASN 95 H 0.07 0.28 -0.79 -0.55 8.53 7.54 2dj3A12 ASN 95 HA 0.03 0.11 0.97 -0.75 4.76 5.12 2dj3A12 ASN 95 HB2 0.04 0.05 0.17 -0.04 2.88 3.10 2dj3A12 ASN 95 HB3 0.03 0.00 0.06 -0.04 2.79 2.84 2dj3A12 ASN 95 HD21 0.03 0.05 0.02 -0.04 7.03 7.08 2dj3A12 ASN 95 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.64 2dj3A12 PRO 96 HA 0.02 0.18 0.46 -0.51 4.44 4.59 2dj3A12 PRO 96 HB2 -0.42 -0.06 -0.14 -0.04 2.28 1.62 2dj3A12 PRO 96 HB3 -1.28 -0.01 -0.04 -0.04 2.02 0.65 2dj3A12 PRO 96 HG2 -0.17 0.04 -0.02 -0.04 2.03 1.84 2dj3A12 PRO 96 HG3 -0.49 -0.18 -0.24 -0.04 2.03 1.09 2dj3A12 PRO 96 HD2 -0.02 0.05 0.29 -0.04 3.68 3.96 2dj3A12 PRO 96 HD3 0.02 0.24 -0.02 -0.04 3.65 3.85 2dj3A12 ILE 97 H 0.20 0.24 0.20 -0.55 8.25 8.34 2dj3A12 ILE 97 HA 0.07 0.17 1.00 -0.75 4.18 4.67 2dj3A12 ILE 97 HB 0.04 -0.08 0.25 -0.04 1.89 2.05 2dj3A12 ILE 97 HG12 -0.13 -0.01 -0.06 -0.04 1.49 1.25 2dj3A12 ILE 97 HG13 0.01 0.07 -0.33 -0.04 1.21 0.92 2dj3A12 ILE 97 HG23 -0.10 -0.01 -0.03 -0.04 0.93 0.74 2dj3A12 ILE 97 HD13 -0.30 0.01 0.04 -0.04 0.88 0.58 2dj3A12 LYS 98 H 0.02 0.20 0.11 -0.55 8.42 8.19 2dj3A12 LYS 98 HA -0.58 0.30 0.83 -0.75 4.32 4.12 2dj3A12 LYS 98 HB2 -0.84 0.01 0.06 -0.04 1.87 1.06 2dj3A12 LYS 98 HB3 -0.18 -0.01 0.09 -0.04 1.79 1.65 2dj3A12 LYS 98 HG2 -0.26 -0.04 -0.33 -0.04 1.46 0.80 2dj3A12 LYS 98 HG3 -0.47 0.03 0.05 -0.04 1.46 1.03 2dj3A12 LYS 98 HD2 -0.43 0.01 -0.00 -0.04 1.69 1.22 2dj3A12 LYS 98 HD3 -0.12 -0.00 -0.02 -0.04 1.68 1.50 2dj3A12 LYS 98 HE2 -0.17 0.04 -0.06 -0.04 2.99 2.75 2dj3A12 LYS 98 HE3 -0.18 -0.08 0.04 -0.04 2.99 2.73 2dj3A12 PHE 99 H -0.32 0.34 0.18 -0.55 8.34 7.98 2dj3A12 PHE 99 HA -0.71 0.12 0.62 -0.75 4.62 3.90 2dj3A12 PHE 99 HB2 -1.75 0.07 0.02 -0.04 3.15 1.45 2dj3A12 PHE 99 HB3 -0.52 -0.05 0.19 -0.04 3.06 2.64 2dj3A12 PHE 99 HD2 -0.40 0.04 -0.01 -0.04 7.28 6.86 2dj3A12 PHE 99 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 2dj3A12 PHE 99 HZ 0.06 -0.02 -0.13 -0.04 7.32 7.19 2dj3A12 GLU 100 H -0.28 0.29 0.10 -0.55 8.60 8.16 2dj3A12 GLU 100 HA -0.40 0.21 0.74 -0.75 4.29 4.09 2dj3A12 GLU 100 HB2 -0.14 0.03 0.10 -0.04 2.09 2.04 2dj3A12 GLU 100 HB3 -0.17 -0.01 0.16 -0.04 1.99 1.92 2dj3A12 GLU 100 HG2 -0.16 0.01 -0.07 -0.04 2.34 2.08 2dj3A12 GLU 100 HG3 -0.17 -0.01 -0.29 -0.04 2.34 1.82 2dj3A12 GLY 101 H -1.87 0.11 -0.52 -0.55 8.43 5.60 2dj3A12 GLY 101 HA2 -0.31 0.06 0.47 -0.51 4.01 3.72 2dj3A12 GLY 101 HA3 -0.76 0.04 0.22 -0.51 4.01 3.01 2dj3A12 GLY 102 H -0.16 0.13 0.15 -0.55 8.43 8.01 2dj3A12 GLY 102 HA2 -0.14 0.09 0.32 -0.51 4.01 3.76 2dj3A12 GLY 102 HA3 -0.14 -0.01 0.32 -0.51 4.01 3.68 2dj3A12 ASN 103 H -0.35 0.03 -0.38 -0.55 8.53 7.28 2dj3A12 ASN 103 HA -0.12 0.24 0.88 -0.75 4.76 5.01 2dj3A12 ASN 103 HB2 -1.17 -0.04 -0.03 -0.04 2.88 1.60 2dj3A12 ASN 103 HB3 -0.14 -0.08 -0.11 -0.04 2.79 2.41 2dj3A12 ASN 103 HD21 -0.10 -0.04 -0.09 -0.04 7.03 6.76 2dj3A12 ASN 103 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 2dj3A12 ARG 104 H 0.05 0.21 0.02 -0.55 8.46 8.18 2dj3A12 ARG 104 HA 0.35 0.18 0.88 -0.75 4.34 4.99 2dj3A12 ARG 104 HB2 0.09 0.01 0.14 -0.04 1.90 2.11 2dj3A12 ARG 104 HB3 0.14 -0.02 0.12 -0.04 1.80 2.00 2dj3A12 ARG 104 HG2 0.31 0.01 -0.06 -0.04 1.67 1.89 2dj3A12 ARG 104 HG3 -0.00 0.11 -0.16 -0.04 1.67 1.57 2dj3A12 ARG 104 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.19 2dj3A12 ARG 104 HD3 0.12 -0.06 -0.07 -0.04 3.22 3.17 2dj3A12 ASP 105 H 0.33 0.16 -0.06 -0.55 8.40 8.28 2dj3A12 ASP 105 HA 0.13 0.34 0.87 -0.75 4.63 5.21 2dj3A12 ASP 105 HB2 0.24 0.09 -0.14 -0.04 2.71 2.86 2dj3A12 ASP 105 HB3 0.18 -0.21 0.05 -0.04 2.70 2.67 2dj3A12 LEU 106 H 0.06 0.25 0.18 -0.55 8.37 8.31 2dj3A12 LEU 106 HA 0.04 0.17 0.54 -0.75 4.35 4.35 2dj3A12 LEU 106 HB2 0.04 0.06 0.17 -0.04 1.64 1.87 2dj3A12 LEU 106 HB3 0.02 0.01 0.07 -0.04 1.64 1.70 2dj3A12 LEU 106 HG 0.03 -0.00 0.06 -0.04 1.64 1.68 2dj3A12 LEU 106 HD13 0.03 -0.00 0.05 -0.04 0.93 0.96 2dj3A12 LEU 106 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2dj3A12 GLU 107 H -0.01 -0.03 -0.22 -0.55 8.60 7.80 2dj3A12 GLU 107 HA -0.05 0.25 0.64 -0.75 4.29 4.37 2dj3A12 GLU 107 HB2 -0.22 -0.09 0.06 -0.04 2.09 1.80 2dj3A12 GLU 107 HB3 -0.28 0.09 -0.07 -0.04 1.99 1.68 2dj3A12 GLU 107 HG2 -0.06 0.08 -0.01 -0.04 2.34 2.31 2dj3A12 GLU 107 HG3 -0.06 -0.04 -0.03 -0.04 2.34 2.17 2dj3A12 HIS 108 H -0.00 -0.08 -0.19 -0.55 8.41 7.59 2dj3A12 HIS 108 HA 0.10 0.22 0.59 -0.75 4.63 4.79 2dj3A12 HIS 108 HB2 0.23 -0.10 0.05 -0.04 3.26 3.40 2dj3A12 HIS 108 HB3 0.35 0.07 0.04 -0.04 3.20 3.62 2dj3A12 HIS 108 HD2 0.09 0.07 -0.04 -0.04 6.97 7.05 2dj3A12 HIS 108 HE1 0.05 0.04 -0.07 -0.04 7.75 7.72 2dj3A12 LEU 109 H 0.07 0.36 -0.06 -0.55 8.37 8.19 2dj3A12 LEU 109 HA -0.68 0.09 0.40 -0.75 4.35 3.40 2dj3A12 LEU 109 HB2 -0.02 0.02 0.17 -0.04 1.64 1.77 2dj3A12 LEU 109 HB3 -0.11 0.02 -0.06 -0.04 1.64 1.45 2dj3A12 LEU 109 HG 0.06 -0.05 0.05 -0.04 1.64 1.66 2dj3A12 LEU 109 HD13 0.15 -0.01 -0.24 -0.04 0.93 0.78 2dj3A12 LEU 109 HD23 -0.34 -0.00 -0.05 -0.04 0.89 0.46 2dj3A12 SER 110 H 0.01 0.24 -0.29 -0.55 8.46 7.87 2dj3A12 SER 110 HA 0.02 0.05 0.36 -0.75 4.49 4.17 2dj3A12 SER 110 HB2 0.25 -0.00 0.07 -0.04 3.95 4.22 2dj3A12 SER 110 HB3 0.17 0.08 0.13 -0.04 3.93 4.26 2dj3A12 LYS 111 H 0.02 0.11 -0.97 -0.55 8.42 7.03 2dj3A12 LYS 111 HA 0.01 0.09 0.51 -0.75 4.32 4.18 2dj3A12 LYS 111 HB2 0.10 0.10 0.12 -0.04 1.87 2.14 2dj3A12 LYS 111 HB3 0.08 -0.03 0.04 -0.04 1.79 1.84 2dj3A12 LYS 111 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 2dj3A12 LYS 111 HG3 0.01 0.09 0.02 -0.04 1.46 1.54 2dj3A12 LYS 111 HD2 0.06 -0.06 0.02 -0.04 1.69 1.66 2dj3A12 LYS 111 HD3 0.05 -0.02 0.00 -0.04 1.68 1.67 2dj3A12 LYS 111 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2dj3A12 LYS 111 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dj3A12 PHE 112 H 0.01 0.44 -0.34 -0.55 8.34 7.90 2dj3A12 PHE 112 HA -0.09 0.14 0.71 -0.75 4.62 4.64 2dj3A12 PHE 112 HB2 -0.03 -0.05 0.04 -0.04 3.15 3.08 2dj3A12 PHE 112 HB3 -0.60 0.12 0.16 -0.04 3.06 2.70 2dj3A12 PHE 112 HD2 0.08 0.01 -0.12 -0.04 7.28 7.21 2dj3A12 PHE 112 HE2 0.24 0.02 -0.17 -0.04 7.38 7.42 2dj3A12 PHE 112 HZ 0.08 0.19 -0.18 -0.04 7.32 7.36 2dj3A12 ILE 113 H -0.10 0.21 -0.21 -0.55 8.25 7.60 2dj3A12 ILE 113 HA -0.38 0.16 0.54 -0.75 4.18 3.75 2dj3A12 ILE 113 HB -0.32 0.01 0.13 -0.04 1.89 1.67 2dj3A12 ILE 113 HG12 0.01 0.01 -0.10 -0.04 1.49 1.38 2dj3A12 ILE 113 HG13 -0.02 0.04 -0.11 -0.04 1.21 1.08 2dj3A12 ILE 113 HG23 -0.22 0.00 -0.17 -0.04 0.93 0.49 2dj3A12 ILE 113 HD13 -0.56 -0.01 -0.11 -0.04 0.88 0.16 2dj3A12 ASP 114 H -0.05 0.39 0.04 -0.55 8.40 8.23 2dj3A12 ASP 114 HA 0.01 -0.02 0.31 -0.75 4.63 4.17 2dj3A12 ASP 114 HB2 -0.01 0.09 0.10 -0.04 2.71 2.84 2dj3A12 ASP 114 HB3 -0.02 0.02 -0.04 -0.04 2.70 2.62 2dj3A12 GLU 115 H -0.25 0.04 -0.92 -0.55 8.60 6.93 2dj3A12 GLU 115 HA -0.20 0.06 0.45 -0.75 4.29 3.84 2dj3A12 GLU 115 HB2 -0.56 0.04 -0.02 -0.04 2.09 1.52 2dj3A12 GLU 115 HB3 -0.53 0.01 -0.04 -0.04 1.99 1.38 2dj3A12 GLU 115 HG2 -0.15 -0.04 -0.00 -0.04 2.34 2.10 2dj3A12 GLU 115 HG3 -0.15 0.12 0.01 -0.04 2.34 2.27 2dj3A12 HIS 116 H -0.73 0.24 -0.08 -0.55 8.41 7.29 2dj3A12 HIS 116 HA -0.39 0.10 0.58 -0.75 4.63 4.17 2dj3A12 HIS 116 HB2 -1.54 0.03 0.12 -0.04 3.26 1.83 2dj3A12 HIS 116 HB3 -1.15 -0.03 0.16 -0.04 3.20 2.13 2dj3A12 HIS 116 HD2 -2.11 0.08 0.07 -0.04 6.97 4.97 2dj3A12 HIS 116 HE1 -0.07 -0.03 -0.02 -0.04 7.75 7.59 2dj3A12 ALA 117 H -0.24 0.10 -1.01 -0.55 8.40 6.70 2dj3A12 ALA 117 HA 0.12 0.07 0.42 -0.75 4.34 4.20 2dj3A12 ALA 117 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.29 2dj3A12 THR 118 H 0.08 0.14 0.08 -0.55 8.28 8.02 2dj3A12 THR 118 HA 0.05 0.18 0.49 -0.75 4.39 4.35 2dj3A12 THR 118 HB 0.04 -0.05 0.17 -0.04 4.32 4.44 2dj3A12 THR 118 HG23 0.03 0.00 0.07 -0.04 1.22 1.28 2dj3A12 LYS 119 H -0.01 0.56 -0.85 -0.55 8.42 7.57 2dj3A12 LYS 119 HA -0.02 0.08 0.23 -0.75 4.32 3.86 2dj3A12 LYS 119 HB2 0.00 0.01 -0.23 -0.04 1.87 1.61 2dj3A12 LYS 119 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.85 2dj3A12 LYS 119 HG2 -0.02 0.16 0.05 -0.04 1.46 1.61 2dj3A12 LYS 119 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 2dj3A12 LYS 119 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 2dj3A12 LYS 119 HD3 -0.04 0.04 0.05 -0.04 1.68 1.69 2dj3A12 LYS 119 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2dj3A12 LYS 119 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2dj3A12 ARG 120 H 0.01 -0.03 -0.35 -0.55 8.46 7.54 2dj3A12 ARG 120 HA 0.01 0.20 0.65 -0.75 4.34 4.44 2dj3A12 ARG 120 HB2 0.02 0.01 0.01 -0.04 1.90 1.91 2dj3A12 ARG 120 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 2dj3A12 ARG 120 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.57 2dj3A12 ARG 120 HG3 0.01 0.06 0.08 -0.04 1.67 1.77 2dj3A12 ARG 120 HD2 0.02 -0.02 0.08 -0.04 3.22 3.26 2dj3A12 ARG 120 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 2dj3A12 SER 121 H 0.00 0.07 0.04 -0.55 8.46 8.02 2dj3A12 SER 121 HA -0.01 0.21 0.91 -0.75 4.49 4.85 2dj3A12 SER 121 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.84 2dj3A12 SER 121 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.88 2dj3A12 ARG 122 H -0.01 0.22 0.02 -0.55 8.46 8.13 2dj3A12 ARG 122 HA -0.02 0.21 0.92 -0.75 4.34 4.70 2dj3A12 ARG 122 HB2 -0.01 0.02 0.17 -0.04 1.90 2.04 2dj3A12 ARG 122 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.80 2dj3A12 ARG 122 HG2 -0.01 0.00 -0.05 -0.04 1.67 1.57 2dj3A12 ARG 122 HG3 -0.02 0.10 -0.24 -0.04 1.67 1.47 2dj3A12 ARG 122 HD2 -0.01 0.18 -0.27 -0.04 3.22 3.08 2dj3A12 ARG 122 HD3 -0.01 -0.14 -0.39 -0.04 3.22 2.64 2dj3A12 THR 123 H -0.02 0.28 -0.14 -0.55 8.28 7.85 2dj3A12 THR 123 HA -0.01 0.19 0.88 -0.75 4.39 4.70 2dj3A12 THR 123 HB -0.01 -0.04 -0.05 -0.04 4.32 4.18 2dj3A12 THR 123 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2dj3A12 LYS 124 H -0.02 0.11 -0.32 -0.55 8.42 7.64 2dj3A12 LYS 124 HA -0.02 0.05 0.29 -0.75 4.32 3.89 2dj3A12 LYS 124 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.87 2dj3A12 LYS 124 HB3 -0.01 -0.00 -0.06 -0.04 1.79 1.68 2dj3A12 LYS 124 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 2dj3A12 LYS 124 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 2dj3A12 LYS 124 HD2 -0.01 -0.02 -0.14 -0.04 1.69 1.49 2dj3A12 LYS 124 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2dj3A12 LYS 124 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2dj3A12 LYS 124 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dj3A12 GLU 125 H -0.01 -0.06 -0.58 -0.55 8.60 7.40 2dj3A12 GLU 125 HA -0.01 0.05 0.44 -0.75 4.29 4.02 2dj3A12 GLU 125 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 2dj3A12 GLU 125 HB3 -0.01 0.03 -0.10 -0.04 1.99 1.88 2dj3A12 GLU 125 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.31 2dj3A12 GLU 125 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 2dj3A12 GLU 126 H -0.00 0.15 0.12 -0.55 8.60 8.32 2dj3A12 GLU 126 HA -0.00 0.18 0.93 -0.75 4.29 4.64 2dj3A12 GLU 126 HB2 0.00 0.07 -0.07 -0.04 2.09 2.05 2dj3A12 GLU 126 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 2dj3A12 GLU 126 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 2dj3A12 GLU 126 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 2dj3A12 LEU 127 H -0.01 0.15 0.08 -0.55 8.37 8.05 2dj3A12 LEU 127 HA -0.00 0.01 0.33 -0.75 4.35 3.93 2dj3A12 LEU 127 HB2 -0.00 0.01 0.08 -0.04 1.64 1.69 2dj3A12 LEU 127 HB3 -0.01 0.01 0.12 -0.04 1.64 1.73 2dj3A12 LEU 127 HG -0.00 -0.02 0.08 -0.04 1.64 1.65 2dj3A12 LEU 127 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.92 2dj3A12 LEU 127 HD23 -0.01 0.01 0.08 -0.04 0.89 0.94 2dj3A12 SER 128 H -0.00 0.20 0.33 -0.55 8.46 8.44 2dj3A12 SER 128 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 2dj3A12 SER 128 HB2 -0.00 0.16 -0.20 -0.04 3.95 3.87 2dj3A12 SER 128 HB3 0.00 -0.07 0.15 -0.04 3.93 3.97 2dj3A12 GLY 129 H -0.00 0.07 0.14 -0.55 8.43 8.10 2dj3A12 GLY 129 HA2 -0.00 0.11 0.56 -0.51 4.01 4.17 2dj3A12 GLY 129 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 2dj3A12 PRO 130 HA -0.00 0.04 0.47 -0.51 4.44 4.44 2dj3A12 PRO 130 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 2dj3A12 PRO 130 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2dj3A12 PRO 130 HG2 -0.00 0.02 0.14 -0.04 2.03 2.14 2dj3A12 PRO 130 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2dj3A12 PRO 130 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2dj3A12 PRO 130 HD3 -0.00 0.15 0.22 -0.04 3.65 3.98 2dj3A12 SER 131 H -0.00 0.12 0.22 -0.55 8.46 8.25 2dj3A12 SER 131 HA -0.00 0.14 0.74 -0.75 4.49 4.62 2dj3A12 SER 131 HB2 0.00 0.06 0.04 -0.04 3.95 4.00 2dj3A12 SER 131 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2dj3A12 SER 132 H 0.00 0.23 0.14 -0.55 8.46 8.28 2dj3A12 SER 132 HA -0.00 0.09 0.62 -0.75 4.49 4.45 2dj3A12 SER 132 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.92 2dj3A12 SER 132 HB3 -0.00 0.10 -0.28 -0.04 3.93 3.70 2dj3A12 GLY 133 H -0.00 0.28 0.03 -0.55 8.43 8.19 2dj3A12 GLY 133 HA2 0.00 0.21 0.53 -0.51 4.01 4.24 2dj3A12 GLY 133 HA3 0.00 0.07 0.14 -0.51 4.01 3.71