============================================================================= 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 8 0.900 16.653 -27.057 12.180 -99.200 -91.000 PHE 20 1.000 15.969 -13.463 11.807 -99.200 -91.000 PHE 35 1.000 20.303 -3.667 6.867 -99.200 -91.000 TYR 45 0.840 16.112 -5.034 2.526 -99.200 -91.000 TRP 72 1.040 3.501 -19.314 5.115 -99.200 -91.000 TRP6 72 1.020 1.549 -20.100 4.026 -99.200 -91.000 HIS 79 0.900 8.860 -4.986 11.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dj3A1 VAL 12 HA 0.00 -0.05 0.25 -0.75 4.13 3.58 3dj3A1 VAL 13 H -0.01 0.20 0.09 -0.55 8.24 7.97 3dj3A1 VAL 13 HA -0.02 0.24 1.24 -0.75 4.13 4.84 3dj3A1 VAL 13 HB -0.01 -0.03 0.14 -0.04 2.12 2.18 3dj3A1 VAL 13 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 3dj3A1 VAL 13 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 3dj3A1 GLN 14 H -0.03 0.56 0.24 -0.55 8.47 8.70 3dj3A1 GLN 14 HA -0.02 0.15 0.95 -0.75 4.36 4.69 3dj3A1 GLN 14 HB2 -0.03 -0.01 -0.12 -0.04 2.15 1.95 3dj3A1 GLN 14 HB3 -0.03 -0.01 -0.24 -0.04 2.02 1.70 3dj3A1 GLN 14 HG2 -0.02 0.04 -0.08 -0.04 2.40 2.30 3dj3A1 GLN 14 HG3 -0.02 -0.00 0.04 -0.04 2.39 2.37 3dj3A1 GLN 14 HE21 -0.01 0.00 -0.08 -0.04 6.97 6.85 3dj3A1 GLN 14 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.59 3dj3A1 ARG 15 H -0.02 0.22 0.16 -0.55 8.46 8.26 3dj3A1 ARG 15 HA -0.03 0.15 0.99 -0.75 4.34 4.69 3dj3A1 ARG 15 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.86 3dj3A1 ARG 15 HB3 -0.02 0.01 0.11 -0.04 1.80 1.85 3dj3A1 ARG 15 HG2 -0.03 0.08 -0.10 -0.04 1.67 1.57 3dj3A1 ARG 15 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.49 3dj3A1 ARG 15 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.08 3dj3A1 ARG 15 HD3 -0.04 -0.04 -0.11 -0.04 3.22 3.00 3dj3A1 VAL 16 H -0.04 0.74 0.30 -0.55 8.24 8.69 3dj3A1 VAL 16 HA -0.02 0.26 0.99 -0.75 4.13 4.60 3dj3A1 VAL 16 HB -0.07 -0.08 -0.04 -0.04 2.12 1.88 3dj3A1 VAL 16 HG13 -0.05 0.00 -0.33 -0.04 0.97 0.55 3dj3A1 VAL 16 HG23 -0.05 0.03 -0.42 -0.04 0.95 0.46 3dj3A1 GLU 17 H 0.01 0.33 0.14 -0.55 8.60 8.53 3dj3A1 GLU 17 HA -0.02 0.13 1.02 -0.75 4.29 4.66 3dj3A1 GLU 17 HB2 0.00 -0.03 -0.04 -0.04 2.09 1.98 3dj3A1 GLU 17 HB3 0.06 0.04 0.16 -0.04 1.99 2.20 3dj3A1 GLU 17 HG2 -0.10 0.04 -0.30 -0.04 2.34 1.94 3dj3A1 GLU 17 HG3 -0.07 -0.03 -0.14 -0.04 2.34 2.06 3dj3A1 ILE 18 H -0.02 0.66 0.31 -0.55 8.25 8.65 3dj3A1 ILE 18 HA 0.08 0.21 0.93 -0.75 4.18 4.65 3dj3A1 ILE 18 HB 0.07 -0.03 0.04 -0.04 1.89 1.92 3dj3A1 ILE 18 HG12 0.00 0.02 -0.12 -0.04 1.49 1.36 3dj3A1 ILE 18 HG13 0.01 0.01 -0.10 -0.04 1.21 1.09 3dj3A1 ILE 18 HG23 0.11 0.09 -0.28 -0.04 0.93 0.81 3dj3A1 ILE 18 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.83 3dj3A1 HIS 19 H 0.19 0.25 0.15 -0.55 8.41 8.46 3dj3A1 HIS 19 HA 0.02 0.17 0.99 -0.75 4.63 5.06 3dj3A1 HIS 19 HB2 0.02 -0.02 0.19 -0.04 3.26 3.41 3dj3A1 HIS 19 HB3 0.02 0.06 0.04 -0.04 3.20 3.27 3dj3A1 HIS 19 HD2 0.01 0.08 -0.14 -0.04 6.97 6.87 3dj3A1 HIS 19 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 3dj3A1 LYS 20 H 0.02 0.54 0.22 -0.55 8.42 8.64 3dj3A1 LYS 20 HA 0.05 0.04 0.36 -0.75 4.32 4.02 3dj3A1 LYS 20 HB2 0.02 0.04 0.17 -0.04 1.87 2.06 3dj3A1 LYS 20 HB3 0.02 -0.05 -0.13 -0.04 1.79 1.59 3dj3A1 LYS 20 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.22 3dj3A1 LYS 20 HG3 0.02 -0.08 -0.13 -0.04 1.46 1.24 3dj3A1 LYS 20 HD2 0.01 -0.09 -0.06 -0.04 1.69 1.51 3dj3A1 LYS 20 HD3 0.01 0.06 -0.00 -0.04 1.68 1.70 3dj3A1 LYS 20 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3dj3A1 LYS 20 HE3 0.02 -0.19 -0.21 -0.04 2.99 2.57 3dj3A1 LEU 21 H 0.04 0.38 0.22 -0.55 8.37 8.45 3dj3A1 LEU 21 HA 0.04 0.09 0.72 -0.75 4.35 4.45 3dj3A1 LEU 21 HB2 0.04 0.05 0.12 -0.04 1.64 1.81 3dj3A1 LEU 21 HB3 0.03 -0.11 0.18 -0.04 1.64 1.70 3dj3A1 LEU 21 HG 0.02 0.06 -0.20 -0.04 1.64 1.48 3dj3A1 LEU 21 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 3dj3A1 LEU 21 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3dj3A1 ARG 22 H 0.02 0.13 0.20 -0.55 8.46 8.26 3dj3A1 ARG 22 HA 0.01 0.27 0.63 -0.75 4.34 4.50 3dj3A1 ARG 22 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 3dj3A1 ARG 22 HB3 0.01 -0.05 0.12 -0.04 1.80 1.84 3dj3A1 ARG 22 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 3dj3A1 ARG 22 HG3 0.01 -0.11 -0.01 -0.04 1.67 1.52 3dj3A1 ARG 22 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 3dj3A1 ARG 22 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.13 3dj3A1 GLN 23 H 0.01 0.55 0.07 -0.55 8.47 8.55 3dj3A1 GLN 23 HA 0.01 0.10 0.57 -0.75 4.36 4.28 3dj3A1 GLN 23 HB2 0.00 -0.07 0.07 -0.04 2.15 2.11 3dj3A1 GLN 23 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 3dj3A1 GLN 23 HG2 0.01 0.09 -0.01 -0.04 2.40 2.45 3dj3A1 GLN 23 HG3 0.01 0.05 -0.78 -0.04 2.39 1.63 3dj3A1 GLN 23 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3dj3A1 GLN 23 HE22 0.01 0.06 -0.04 -0.04 7.69 7.68 3dj3A1 GLY 24 H 0.01 0.21 0.06 -0.55 8.43 8.16 3dj3A1 GLY 24 HA2 0.00 0.06 0.36 -0.51 4.01 3.93 3dj3A1 GLY 24 HA3 0.00 0.10 0.79 -0.51 4.01 4.39 3dj3A1 GLU 25 H 0.00 0.20 0.19 -0.55 8.60 8.44 3dj3A1 GLU 25 HA 0.00 0.21 0.77 -0.75 4.29 4.51 3dj3A1 GLU 25 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 3dj3A1 GLU 25 HB3 -0.00 0.03 0.16 -0.04 1.99 2.13 3dj3A1 GLU 25 HG2 -0.00 -0.08 -0.00 -0.04 2.34 2.22 3dj3A1 GLU 25 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 3dj3A1 ASN 26 H 0.00 0.12 -0.40 -0.55 8.53 7.70 3dj3A1 ASN 26 HA -0.00 0.25 0.91 -0.75 4.76 5.16 3dj3A1 ASN 26 HB2 -0.00 0.15 0.08 -0.04 2.88 3.07 3dj3A1 ASN 26 HB3 -0.00 -0.04 -0.07 -0.04 2.79 2.64 3dj3A1 ASN 26 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 3dj3A1 ASN 26 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62 3dj3A1 LEU 27 H -0.00 0.20 -0.03 -0.55 8.37 7.99 3dj3A1 LEU 27 HA 0.01 0.47 0.69 -0.75 4.35 4.77 3dj3A1 LEU 27 HB2 0.00 0.04 0.07 -0.04 1.64 1.70 3dj3A1 LEU 27 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 3dj3A1 LEU 27 HG 0.01 -0.04 -0.49 -0.04 1.64 1.08 3dj3A1 LEU 27 HD13 0.01 0.03 -0.08 -0.04 0.93 0.84 3dj3A1 LEU 27 HD23 0.02 -0.01 -0.32 -0.04 0.89 0.54 3dj3A1 ILE 28 H 0.01 0.31 0.09 -0.55 8.25 8.11 3dj3A1 ILE 28 HA -0.02 0.11 0.61 -0.75 4.18 4.13 3dj3A1 ILE 28 HB 0.00 -0.18 0.07 -0.04 1.89 1.74 3dj3A1 ILE 28 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 3dj3A1 ILE 28 HG13 0.02 -0.01 0.12 -0.04 1.21 1.29 3dj3A1 ILE 28 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 3dj3A1 ILE 28 HD13 0.01 0.00 -0.03 -0.04 0.88 0.83 3dj3A1 LEU 29 H -0.05 0.09 0.21 -0.55 8.37 8.08 3dj3A1 LEU 29 HA 0.08 0.25 0.81 -0.75 4.35 4.74 3dj3A1 LEU 29 HB2 -0.25 0.01 0.06 -0.04 1.64 1.42 3dj3A1 LEU 29 HB3 0.19 -0.02 0.00 -0.04 1.64 1.77 3dj3A1 LEU 29 HG -0.03 0.10 -0.14 -0.04 1.64 1.53 3dj3A1 LEU 29 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 3dj3A1 LEU 29 HD23 0.11 0.02 -0.14 -0.04 0.89 0.84 3dj3A1 GLY 30 H 0.01 0.05 0.07 -0.55 8.43 8.01 3dj3A1 GLY 30 HA2 0.05 0.05 0.33 -0.51 4.01 3.93 3dj3A1 GLY 30 HA3 0.10 -0.04 0.41 -0.51 4.01 3.97 3dj3A1 PHE 31 H -0.08 0.21 -0.10 -0.55 8.34 7.82 3dj3A1 PHE 31 HA 0.01 -0.00 0.32 -0.75 4.62 4.19 3dj3A1 PHE 31 HB2 -0.00 0.35 0.33 -0.04 3.15 3.79 3dj3A1 PHE 31 HB3 0.00 0.02 -0.19 -0.04 3.06 2.85 3dj3A1 PHE 31 HD2 -0.00 0.20 -0.23 -0.04 7.28 7.20 3dj3A1 PHE 31 HE2 -0.00 0.01 -0.19 -0.04 7.38 7.15 3dj3A1 PHE 31 HZ -0.00 0.01 -0.16 -0.04 7.32 7.13 3dj3A1 SER 32 H 0.17 0.42 0.21 -0.55 8.46 8.71 3dj3A1 SER 32 HA -0.19 0.17 0.86 -0.75 4.49 4.58 3dj3A1 SER 32 HB2 0.06 -0.03 0.01 -0.04 3.95 3.94 3dj3A1 SER 32 HB3 0.04 0.08 0.11 -0.04 3.93 4.12 3dj3A1 ILE 33 H 0.07 0.15 0.18 -0.55 8.25 8.10 3dj3A1 ILE 33 HA 0.12 0.18 1.23 -0.75 4.18 4.95 3dj3A1 ILE 33 HB -0.00 0.04 0.19 -0.04 1.89 2.08 3dj3A1 ILE 33 HG12 0.05 -0.03 -0.00 -0.04 1.49 1.47 3dj3A1 ILE 33 HG13 0.18 -0.02 -0.11 -0.04 1.21 1.21 3dj3A1 ILE 33 HG23 0.27 0.01 -0.18 -0.04 0.93 0.99 3dj3A1 ILE 33 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 3dj3A1 GLY 34 H -0.01 0.52 0.38 -0.55 8.43 8.76 3dj3A1 GLY 34 HA2 -0.07 0.12 0.63 -0.51 4.01 4.18 3dj3A1 GLY 34 HA3 0.08 0.04 0.32 -0.51 4.01 3.94 3dj3A1 GLY 35 H -0.02 0.12 0.15 -0.55 8.43 8.14 3dj3A1 GLY 35 HA2 0.06 0.03 0.28 -0.51 4.01 3.86 3dj3A1 GLY 35 HA3 0.03 0.46 0.98 -0.51 4.01 4.97 3dj3A1 GLY 36 H 0.02 0.45 -0.15 -0.55 8.43 8.20 3dj3A1 GLY 36 HA2 0.01 0.30 0.44 -0.51 4.01 4.24 3dj3A1 GLY 36 HA3 0.03 -0.18 0.85 -0.51 4.01 4.20 3dj3A1 ILE 37 H 0.02 0.47 0.12 -0.55 8.25 8.31 3dj3A1 ILE 37 HA 0.03 0.16 0.47 -0.75 4.18 4.08 3dj3A1 ILE 37 HB 0.02 0.03 0.07 -0.04 1.89 1.97 3dj3A1 ILE 37 HG12 0.02 -0.05 -0.49 -0.04 1.49 0.92 3dj3A1 ILE 37 HG13 0.02 -0.02 -0.26 -0.04 1.21 0.90 3dj3A1 ILE 37 HG23 0.02 0.03 0.02 -0.04 0.93 0.95 3dj3A1 ILE 37 HD13 0.01 0.02 -0.15 -0.04 0.88 0.72 3dj3A1 ASP 38 H 0.05 -0.11 -0.38 -0.55 8.40 7.40 3dj3A1 ASP 38 HA 0.03 0.21 0.66 -0.75 4.63 4.78 3dj3A1 ASP 38 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 3dj3A1 ASP 38 HB3 0.03 -0.04 0.06 -0.04 2.70 2.72 3dj3A1 GLN 39 H 0.05 0.51 -0.39 -0.55 8.47 8.10 3dj3A1 GLN 39 HA 0.06 0.17 0.91 -0.75 4.36 4.74 3dj3A1 GLN 39 HB2 0.07 0.13 -0.20 -0.04 2.15 2.11 3dj3A1 GLN 39 HB3 0.09 -0.09 0.01 -0.04 2.02 1.98 3dj3A1 GLN 39 HG2 0.13 -0.21 -0.20 -0.04 2.40 2.07 3dj3A1 GLN 39 HG3 0.21 0.05 0.02 -0.04 2.39 2.63 3dj3A1 GLN 39 HE21 0.07 0.01 0.03 -0.04 6.97 7.03 3dj3A1 GLN 39 HE22 0.11 -0.02 0.04 -0.04 7.69 7.78 3dj3A1 ASP 40 H 0.05 0.12 0.09 -0.55 8.40 8.12 3dj3A1 ASP 40 HA 0.03 0.29 0.83 -0.75 4.63 5.03 3dj3A1 ASP 40 HB2 0.02 0.07 0.05 -0.04 2.71 2.81 3dj3A1 ASP 40 HB3 0.03 -0.04 0.21 -0.04 2.70 2.85 3dj3A1 PRO 41 HA 0.05 -0.00 0.37 -0.51 4.44 4.34 3dj3A1 PRO 41 HB2 0.03 -0.07 0.04 -0.04 2.28 2.23 3dj3A1 PRO 41 HB3 0.04 0.16 0.15 -0.04 2.02 2.34 3dj3A1 PRO 41 HG2 0.04 0.12 -0.27 -0.04 2.03 1.87 3dj3A1 PRO 41 HG3 0.05 0.10 -0.08 -0.04 2.03 2.06 3dj3A1 PRO 41 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 3dj3A1 PRO 41 HD3 0.04 0.47 0.25 -0.04 3.65 4.37 3dj3A1 SER 42 H 0.01 0.07 -0.55 -0.55 8.46 7.45 3dj3A1 SER 42 HA -0.01 0.17 0.45 -0.75 4.49 4.34 3dj3A1 SER 42 HB2 0.00 -0.00 -0.04 -0.04 3.95 3.87 3dj3A1 SER 42 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 3dj3A1 GLN 43 H 0.02 0.65 -0.01 -0.55 8.47 8.58 3dj3A1 GLN 43 HA 0.00 0.15 0.68 -0.75 4.36 4.44 3dj3A1 GLN 43 HB2 0.03 0.09 0.14 -0.04 2.15 2.37 3dj3A1 GLN 43 HB3 0.04 -0.04 0.09 -0.04 2.02 2.06 3dj3A1 GLN 43 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 3dj3A1 GLN 43 HG3 0.01 0.05 -0.03 -0.04 2.39 2.37 3dj3A1 GLN 43 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 3dj3A1 GLN 43 HE22 0.01 0.03 -0.10 -0.04 7.69 7.59 3dj3A1 ASN 44 H 0.02 0.25 -0.40 -0.55 8.53 7.84 3dj3A1 ASN 44 HA 0.07 0.13 0.69 -0.75 4.76 4.90 3dj3A1 ASN 44 HB2 0.08 -0.06 -0.02 -0.04 2.88 2.84 3dj3A1 ASN 44 HB3 0.04 0.18 0.22 -0.04 2.79 3.19 3dj3A1 ASN 44 HD21 0.42 0.02 -0.18 -0.04 7.03 7.26 3dj3A1 ASN 44 HD22 0.19 0.07 -0.06 -0.04 7.74 7.90 3dj3A1 PRO 45 HA -0.21 0.13 0.28 -0.51 4.44 4.13 3dj3A1 PRO 45 HB2 -0.52 0.03 0.10 -0.04 2.28 1.84 3dj3A1 PRO 45 HB3 -0.20 0.03 0.07 -0.04 2.02 1.88 3dj3A1 PRO 45 HG2 -0.44 -0.00 -0.07 -0.04 2.03 1.48 3dj3A1 PRO 45 HG3 -0.11 0.04 0.04 -0.04 2.03 1.95 3dj3A1 PRO 45 HD2 0.07 -0.01 0.24 -0.04 3.68 3.94 3dj3A1 PRO 45 HD3 -0.03 0.31 0.06 -0.04 3.65 3.95 3dj3A1 PHE 46 H -0.11 -0.08 -1.00 -0.55 8.34 6.59 3dj3A1 PHE 46 HA -0.26 0.25 0.93 -0.75 4.62 4.79 3dj3A1 PHE 46 HB2 -0.70 -0.09 -0.12 -0.04 3.15 2.19 3dj3A1 PHE 46 HB3 -0.90 0.06 -0.03 -0.04 3.06 2.14 3dj3A1 PHE 46 HD2 -0.09 -0.01 -0.10 -0.04 7.28 7.03 3dj3A1 PHE 46 HE2 -0.01 -0.00 -0.08 -0.04 7.38 7.25 3dj3A1 PHE 46 HZ 0.00 0.06 0.00 -0.04 7.32 7.34 3dj3A1 SER 47 H -0.17 0.22 0.09 -0.55 8.46 8.05 3dj3A1 SER 47 HA -0.03 -0.08 0.39 -0.75 4.49 4.01 3dj3A1 SER 47 HB2 0.04 -0.08 0.22 -0.04 3.95 4.09 3dj3A1 SER 47 HB3 0.06 -0.02 0.24 -0.04 3.93 4.17 3dj3A1 GLU 48 H 0.08 -0.02 0.24 -0.55 8.60 8.35 3dj3A1 GLU 48 HA 0.00 0.27 0.73 -0.75 4.29 4.53 3dj3A1 GLU 48 HB2 0.06 -0.11 0.07 -0.04 2.09 2.07 3dj3A1 GLU 48 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 3dj3A1 GLU 48 HG2 0.07 0.09 0.01 -0.04 2.34 2.47 3dj3A1 GLU 48 HG3 0.13 -0.00 0.04 -0.04 2.34 2.47 3dj3A1 ASP 49 H 0.03 0.10 0.10 -0.55 8.40 8.08 3dj3A1 ASP 49 HA 0.01 0.23 0.40 -0.75 4.63 4.51 3dj3A1 ASP 49 HB2 0.01 -0.17 0.20 -0.04 2.71 2.71 3dj3A1 ASP 49 HB3 0.01 0.27 0.03 -0.04 2.70 2.97 3dj3A1 LYS 50 H 0.01 0.20 0.13 -0.55 8.42 8.20 3dj3A1 LYS 50 HA 0.02 0.14 0.42 -0.75 4.32 4.14 3dj3A1 LYS 50 HB2 0.01 -0.00 0.05 -0.04 1.87 1.89 3dj3A1 LYS 50 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 3dj3A1 LYS 50 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 3dj3A1 LYS 50 HG3 0.01 0.04 0.02 -0.04 1.46 1.48 3dj3A1 LYS 50 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 3dj3A1 LYS 50 HD3 0.00 0.02 -0.16 -0.04 1.68 1.50 3dj3A1 LYS 50 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3dj3A1 LYS 50 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 3dj3A1 THR 51 H 0.02 -0.03 -0.27 -0.55 8.28 7.45 3dj3A1 THR 51 HA 0.02 0.23 0.69 -0.75 4.39 4.58 3dj3A1 THR 51 HB 0.02 0.05 0.07 -0.04 4.32 4.41 3dj3A1 THR 51 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.16 3dj3A1 ASP 52 H 0.05 0.02 -0.26 -0.55 8.40 7.65 3dj3A1 ASP 52 HA 0.07 0.04 0.48 -0.75 4.63 4.47 3dj3A1 ASP 52 HB2 0.08 -0.12 0.21 -0.04 2.71 2.84 3dj3A1 ASP 52 HB3 0.10 0.16 0.32 -0.04 2.70 3.24 3dj3A1 LYS 53 H 0.05 0.23 0.29 -0.55 8.42 8.44 3dj3A1 LYS 53 HA 0.06 0.19 0.68 -0.75 4.32 4.50 3dj3A1 LYS 53 HB2 0.03 -0.01 0.09 -0.04 1.87 1.93 3dj3A1 LYS 53 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 3dj3A1 LYS 53 HG2 0.04 0.21 -0.18 -0.04 1.46 1.49 3dj3A1 LYS 53 HG3 0.03 -0.05 0.07 -0.04 1.46 1.46 3dj3A1 LYS 53 HD2 0.04 0.03 -0.04 -0.04 1.69 1.68 3dj3A1 LYS 53 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 3dj3A1 LYS 53 HE2 0.02 -0.08 0.13 -0.04 2.99 3.03 3dj3A1 LYS 53 HE3 0.03 -0.25 0.21 -0.04 2.99 2.94 3dj3A1 GLY 54 H 0.10 -0.02 -0.25 -0.55 8.43 7.70 3dj3A1 GLY 54 HA2 -0.03 0.22 0.52 -0.51 4.01 4.20 3dj3A1 GLY 54 HA3 -0.09 0.03 0.30 -0.51 4.01 3.74 3dj3A1 ILE 55 H -0.15 0.29 0.21 -0.55 8.25 8.05 3dj3A1 ILE 55 HA -0.05 0.23 0.93 -0.75 4.18 4.54 3dj3A1 ILE 55 HB -0.08 0.16 0.21 -0.04 1.89 2.14 3dj3A1 ILE 55 HG12 -0.04 0.03 -0.06 -0.04 1.49 1.38 3dj3A1 ILE 55 HG13 -0.03 -0.04 -0.06 -0.04 1.21 1.04 3dj3A1 ILE 55 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.68 3dj3A1 ILE 55 HD13 -0.12 -0.04 -0.36 -0.04 0.88 0.32 3dj3A1 TYR 56 H 0.10 0.55 0.35 -0.55 8.29 8.75 3dj3A1 TYR 56 HA -0.10 0.32 1.10 -0.75 4.56 5.12 3dj3A1 TYR 56 HB2 -0.03 -0.10 -0.08 -0.04 3.06 2.81 3dj3A1 TYR 56 HB3 -0.36 0.00 -0.08 -0.04 2.98 2.50 3dj3A1 TYR 56 HD2 -0.03 0.32 -0.24 -0.04 7.15 7.16 3dj3A1 TYR 56 HE2 0.04 -0.05 -0.14 -0.04 6.85 6.66 3dj3A1 VAL 57 H -0.14 0.53 0.03 -0.55 8.24 8.11 3dj3A1 VAL 57 HA 0.03 0.20 0.93 -0.75 4.13 4.54 3dj3A1 VAL 57 HB -0.19 -0.05 0.28 -0.04 2.12 2.12 3dj3A1 VAL 57 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 3dj3A1 VAL 57 HG23 -0.21 0.00 -0.12 -0.04 0.95 0.58 3dj3A1 THR 58 H 0.02 0.28 0.09 -0.55 8.28 8.12 3dj3A1 THR 58 HA -0.17 0.11 0.56 -0.75 4.39 4.14 3dj3A1 THR 58 HB 0.29 0.03 -0.02 -0.04 4.32 4.58 3dj3A1 THR 58 HG23 0.32 -0.00 -0.15 -0.04 1.22 1.35 3dj3A1 ARG 59 H 0.10 0.35 0.02 -0.55 8.46 8.39 3dj3A1 ARG 59 HA 0.10 0.18 0.70 -0.75 4.34 4.57 3dj3A1 ARG 59 HB2 0.10 0.12 -0.28 -0.04 1.90 1.79 3dj3A1 ARG 59 HB3 0.10 -0.14 -0.04 -0.04 1.80 1.67 3dj3A1 ARG 59 HG2 0.08 -0.00 -0.30 -0.04 1.67 1.41 3dj3A1 ARG 59 HG3 0.07 0.08 -0.02 -0.04 1.67 1.76 3dj3A1 ARG 59 HD2 0.05 0.03 -0.11 -0.04 3.22 3.14 3dj3A1 ARG 59 HD3 0.06 0.03 -0.10 -0.04 3.22 3.16 3dj3A1 VAL 60 H 0.08 0.30 0.10 -0.55 8.24 8.17 3dj3A1 VAL 60 HA 0.17 0.13 0.94 -0.75 4.13 4.62 3dj3A1 VAL 60 HB 0.04 -0.04 -0.05 -0.04 2.12 2.02 3dj3A1 VAL 60 HG13 0.04 0.07 -0.10 -0.04 0.97 0.94 3dj3A1 VAL 60 HG23 -0.00 -0.02 -0.48 -0.04 0.95 0.40 3dj3A1 SER 61 H 0.11 0.99 0.27 -0.55 8.46 9.28 3dj3A1 SER 61 HA 0.05 0.07 0.57 -0.75 4.49 4.42 3dj3A1 SER 61 HB2 0.06 -0.07 0.18 -0.04 3.95 4.08 3dj3A1 SER 61 HB3 0.04 0.09 0.01 -0.04 3.93 4.03 3dj3A1 GLU 62 H 0.03 0.15 0.19 -0.55 8.60 8.42 3dj3A1 GLU 62 HA 0.03 0.13 0.63 -0.75 4.29 4.32 3dj3A1 GLU 62 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 3dj3A1 GLU 62 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 3dj3A1 GLU 62 HG2 0.02 0.06 0.01 -0.04 2.34 2.40 3dj3A1 GLU 62 HG3 0.03 -0.06 0.12 -0.04 2.34 2.39 3dj3A1 GLY 63 H 0.02 0.20 0.17 -0.55 8.43 8.27 3dj3A1 GLY 63 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 3dj3A1 GLY 63 HA3 0.02 0.10 0.49 -0.51 4.01 4.11 3dj3A1 GLY 64 H 0.04 0.04 -1.06 -0.55 8.43 6.90 3dj3A1 GLY 64 HA2 0.04 0.11 0.27 -0.51 4.01 3.93 3dj3A1 GLY 64 HA3 0.06 -0.01 0.21 -0.51 4.01 3.75 3dj3A1 PRO 65 HA 0.05 0.13 0.49 -0.51 4.44 4.61 3dj3A1 PRO 65 HB2 0.09 0.05 0.03 -0.04 2.28 2.40 3dj3A1 PRO 65 HB3 0.06 0.09 0.13 -0.04 2.02 2.26 3dj3A1 PRO 65 HG2 0.09 0.00 -0.11 -0.04 2.03 1.97 3dj3A1 PRO 65 HG3 0.06 0.12 0.08 -0.04 2.03 2.25 3dj3A1 PRO 65 HD2 0.06 -0.09 -0.14 -0.04 3.68 3.47 3dj3A1 PRO 65 HD3 0.05 0.18 0.07 -0.04 3.65 3.90 3dj3A1 ALA 66 H 0.10 0.06 -0.51 -0.55 8.40 7.50 3dj3A1 ALA 66 HA 0.05 0.08 0.49 -0.75 4.34 4.20 3dj3A1 ALA 66 HB3 0.13 0.10 0.01 -0.04 1.41 1.61 3dj3A1 GLU 67 H 0.04 0.15 -0.05 -0.55 8.60 8.19 3dj3A1 GLU 67 HA -0.01 0.27 0.32 -0.75 4.29 4.11 3dj3A1 GLU 67 HB2 0.02 0.12 0.13 -0.04 2.09 2.33 3dj3A1 GLU 67 HB3 0.02 -0.03 0.09 -0.04 1.99 2.03 3dj3A1 GLU 67 HG2 0.01 0.05 -0.17 -0.04 2.34 2.19 3dj3A1 GLU 67 HG3 0.01 0.08 0.01 -0.04 2.34 2.39 3dj3A1 ILE 68 H 0.03 0.29 -0.42 -0.55 8.25 7.59 3dj3A1 ILE 68 HA 0.01 0.01 0.27 -0.75 4.18 3.71 3dj3A1 ILE 68 HB 0.03 0.06 0.01 -0.04 1.89 1.95 3dj3A1 ILE 68 HG12 0.03 0.40 -0.06 -0.04 1.49 1.82 3dj3A1 ILE 68 HG13 0.02 -0.00 -0.07 -0.04 1.21 1.12 3dj3A1 ILE 68 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 3dj3A1 ILE 68 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 3dj3A1 ALA 69 H 0.02 0.23 -0.41 -0.55 8.40 7.69 3dj3A1 ALA 69 HA 0.02 0.03 0.45 -0.75 4.34 4.10 3dj3A1 ALA 69 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 3dj3A1 GLY 70 H -0.02 0.33 -0.21 -0.55 8.43 7.98 3dj3A1 GLY 70 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 3dj3A1 GLY 70 HA3 -0.02 0.11 0.77 -0.51 4.01 4.35 3dj3A1 LEU 71 H -0.07 0.26 -0.03 -0.55 8.37 7.99 3dj3A1 LEU 71 HA -0.14 -0.03 0.27 -0.75 4.35 3.70 3dj3A1 LEU 71 HB2 -0.19 0.05 -0.04 -0.04 1.64 1.42 3dj3A1 LEU 71 HB3 -0.17 -0.10 -0.31 -0.04 1.64 1.02 3dj3A1 LEU 71 HG -0.93 -0.03 -0.13 -0.04 1.64 0.51 3dj3A1 LEU 71 HD13 -0.36 0.00 -0.17 -0.04 0.93 0.36 3dj3A1 LEU 71 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.35 3dj3A1 GLN 72 H -0.12 0.10 0.14 -0.55 8.47 8.04 3dj3A1 GLN 72 HA -0.04 0.17 0.78 -0.75 4.36 4.51 3dj3A1 GLN 72 HB2 -0.05 -0.02 0.00 -0.04 2.15 2.04 3dj3A1 GLN 72 HB3 -0.03 0.08 -0.04 -0.04 2.02 1.98 3dj3A1 GLN 72 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 3dj3A1 GLN 72 HG3 -0.03 0.17 -0.19 -0.04 2.39 2.31 3dj3A1 GLN 72 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 3dj3A1 GLN 72 HE22 -0.02 0.10 -0.06 -0.04 7.69 7.67 3dj3A1 ILE 73 H -0.01 0.16 0.10 -0.55 8.25 7.95 3dj3A1 ILE 73 HA -0.10 0.11 0.45 -0.75 4.18 3.88 3dj3A1 ILE 73 HB 0.07 -0.01 0.12 -0.04 1.89 2.02 3dj3A1 ILE 73 HG12 0.04 -0.06 -0.22 -0.04 1.49 1.20 3dj3A1 ILE 73 HG13 0.03 -0.04 -0.05 -0.04 1.21 1.11 3dj3A1 ILE 73 HG23 0.22 0.02 -0.12 -0.04 0.93 1.01 3dj3A1 ILE 73 HD13 0.08 0.02 0.02 -0.04 0.88 0.96 3dj3A1 GLY 74 H -0.57 1.16 0.40 -0.55 8.43 8.87 3dj3A1 GLY 74 HA2 -1.16 -0.05 0.32 -0.51 4.01 2.61 3dj3A1 GLY 74 HA3 -0.04 0.14 0.61 -0.51 4.01 4.21 3dj3A1 ASP 75 H -0.12 0.18 -0.64 -0.55 8.40 7.28 3dj3A1 ASP 75 HA -0.03 0.15 0.40 -0.75 4.63 4.39 3dj3A1 ASP 75 HB2 -0.14 0.19 0.11 -0.04 2.71 2.83 3dj3A1 ASP 75 HB3 -0.12 -0.05 -0.12 -0.04 2.70 2.36 3dj3A1 LYS 76 H -0.06 0.47 0.30 -0.55 8.42 8.58 3dj3A1 LYS 76 HA -0.39 0.23 1.01 -0.75 4.32 4.42 3dj3A1 LYS 76 HB2 -0.14 0.08 0.04 -0.04 1.87 1.81 3dj3A1 LYS 76 HB3 -0.13 -0.18 0.24 -0.04 1.79 1.68 3dj3A1 LYS 76 HG2 -0.38 0.10 -0.23 -0.04 1.46 0.91 3dj3A1 LYS 76 HG3 -0.97 -0.01 -0.09 -0.04 1.46 0.35 3dj3A1 LYS 76 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 3dj3A1 LYS 76 HD3 -0.14 -0.02 -0.08 -0.04 1.68 1.41 3dj3A1 LYS 76 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 3dj3A1 LYS 76 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3dj3A1 ILE 77 H -0.18 0.39 0.15 -0.55 8.25 8.06 3dj3A1 ILE 77 HA -0.08 0.08 0.51 -0.75 4.18 3.94 3dj3A1 ILE 77 HB -0.06 -0.00 0.09 -0.04 1.89 1.88 3dj3A1 ILE 77 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.30 3dj3A1 ILE 77 HG13 -0.09 -0.02 -0.16 -0.04 1.21 0.90 3dj3A1 ILE 77 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.72 3dj3A1 ILE 77 HD13 -0.08 -0.02 -0.27 -0.04 0.88 0.46 3dj3A1 MET 78 H -0.06 0.88 0.61 -0.55 8.47 9.36 3dj3A1 MET 78 HA -0.05 0.08 0.73 -0.75 4.52 4.53 3dj3A1 MET 78 HB2 -0.03 -0.08 0.09 -0.04 2.15 2.08 3dj3A1 MET 78 HB3 -0.06 0.05 0.03 -0.04 2.03 2.01 3dj3A1 MET 78 HG2 -0.04 0.23 -0.08 -0.04 2.63 2.69 3dj3A1 MET 78 HG3 -0.03 -0.06 -0.35 -0.04 2.56 2.09 3dj3A1 MET 78 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.86 3dj3A1 GLN 79 H -0.02 0.27 0.33 -0.55 8.47 8.50 3dj3A1 GLN 79 HA 0.03 0.44 0.86 -0.75 4.36 4.94 3dj3A1 GLN 79 HB2 -0.02 -0.01 -0.21 -0.04 2.15 1.86 3dj3A1 GLN 79 HB3 -0.03 -0.10 -0.07 -0.04 2.02 1.78 3dj3A1 GLN 79 HG2 -0.06 -0.31 -0.20 -0.04 2.40 1.80 3dj3A1 GLN 79 HG3 0.00 0.27 -0.37 -0.04 2.39 2.25 3dj3A1 GLN 79 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.80 3dj3A1 GLN 79 HE22 -0.02 0.04 -0.17 -0.04 7.69 7.51 3dj3A1 VAL 80 H 0.08 0.38 0.10 -0.55 8.24 8.25 3dj3A1 VAL 80 HA 0.06 0.31 0.84 -0.75 4.13 4.58 3dj3A1 VAL 80 HB 0.19 -0.03 0.03 -0.04 2.12 2.26 3dj3A1 VAL 80 HG13 0.15 -0.00 -0.25 -0.04 0.97 0.83 3dj3A1 VAL 80 HG23 0.08 -0.02 -0.30 -0.04 0.95 0.67 3dj3A1 ASN 81 H 0.00 1.24 0.40 -0.55 8.53 9.62 3dj3A1 ASN 81 HA -0.07 -0.03 0.42 -0.75 4.76 4.32 3dj3A1 ASN 81 HB2 0.18 0.11 -0.24 -0.04 2.88 2.89 3dj3A1 ASN 81 HB3 -0.02 0.02 0.32 -0.04 2.79 3.07 3dj3A1 ASN 81 HD21 -0.01 0.17 0.11 -0.04 7.03 7.26 3dj3A1 ASN 81 HD22 -0.04 -0.01 0.13 -0.04 7.74 7.77 3dj3A1 GLY 82 H -0.11 0.01 -0.44 -0.55 8.43 7.35 3dj3A1 GLY 82 HA2 -0.18 -0.01 0.21 -0.51 4.01 3.51 3dj3A1 GLY 82 HA3 -0.43 0.20 0.64 -0.51 4.01 3.92 3dj3A1 TRP 83 H -0.11 0.58 -0.33 -0.55 7.97 7.56 3dj3A1 TRP 83 HA -0.01 0.08 0.55 -0.75 4.62 4.49 3dj3A1 TRP 83 HB2 -0.00 0.02 0.08 -0.04 3.23 3.29 3dj3A1 TRP 83 HB3 -0.00 -0.01 -0.01 -0.04 3.23 3.17 3dj3A1 TRP 83 HD1 -0.00 0.16 0.09 -0.04 7.22 7.43 3dj3A1 TRP 83 HE1 -0.00 -0.00 0.04 -0.04 10.20 10.19 3dj3A1 TRP 83 HE3 -0.00 -0.05 0.02 -0.04 7.59 7.51 3dj3A1 TRP 83 HZ2 -0.00 -0.00 0.01 -0.04 7.44 7.40 3dj3A1 TRP 83 HZ3 -0.00 -0.02 -0.00 -0.04 7.13 7.06 3dj3A1 TRP 83 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.13 3dj3A1 ASP 84 H 0.26 0.14 0.18 -0.55 8.40 8.43 3dj3A1 ASP 84 HA 0.07 0.24 0.67 -0.75 4.63 4.85 3dj3A1 ASP 84 HB2 0.09 0.05 0.19 -0.04 2.71 3.01 3dj3A1 ASP 84 HB3 0.08 -0.03 0.19 -0.04 2.70 2.89 3dj3A1 MET 85 H 0.04 0.61 0.12 -0.55 8.47 8.69 3dj3A1 MET 85 HA 0.03 0.13 0.65 -0.75 4.52 4.58 3dj3A1 MET 85 HB2 0.01 0.10 -0.28 -0.04 2.15 1.94 3dj3A1 MET 85 HB3 0.01 -0.05 0.04 -0.04 2.03 1.99 3dj3A1 MET 85 HG2 0.09 0.12 -0.36 -0.04 2.63 2.45 3dj3A1 MET 85 HG3 0.06 0.00 -0.30 -0.04 2.56 2.27 3dj3A1 MET 85 HE3 0.10 0.03 -0.48 -0.04 2.10 1.71 3dj3A1 THR 86 H 0.01 0.08 -0.25 -0.55 8.28 7.58 3dj3A1 THR 86 HA -0.03 0.14 0.59 -0.75 4.39 4.34 3dj3A1 THR 86 HB -0.01 0.01 0.04 -0.04 4.32 4.32 3dj3A1 THR 86 HG23 -0.01 0.02 0.08 -0.04 1.22 1.27 3dj3A1 MET 87 H 0.01 0.11 -0.13 -0.55 8.47 7.92 3dj3A1 MET 87 HA 0.01 0.25 0.91 -0.75 4.52 4.93 3dj3A1 MET 87 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 3dj3A1 MET 87 HB3 0.01 0.01 0.20 -0.04 2.03 2.21 3dj3A1 MET 87 HG2 0.01 -0.07 -0.19 -0.04 2.63 2.34 3dj3A1 MET 87 HG3 0.01 0.01 -0.00 -0.04 2.56 2.54 3dj3A1 MET 87 HE3 0.01 0.00 -0.10 -0.04 2.10 1.97 3dj3A1 VAL 88 H 0.01 0.35 -0.37 -0.55 8.24 7.67 3dj3A1 VAL 88 HA 0.01 0.25 1.02 -0.75 4.13 4.66 3dj3A1 VAL 88 HB 0.00 -0.09 0.05 -0.04 2.12 2.04 3dj3A1 VAL 88 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 3dj3A1 VAL 88 HG23 0.01 0.05 -0.23 -0.04 0.95 0.74 3dj3A1 THR 89 H 0.01 0.17 0.15 -0.55 8.28 8.06 3dj3A1 THR 89 HA 0.04 -0.03 0.70 -0.75 4.39 4.35 3dj3A1 THR 89 HB 0.05 -0.02 0.12 -0.04 4.32 4.42 3dj3A1 THR 89 HG23 0.02 0.05 0.00 -0.04 1.22 1.25 3dj3A1 HIS 90 H 0.14 0.18 0.20 -0.55 8.41 8.39 3dj3A1 HIS 90 HA 0.02 0.15 0.31 -0.75 4.63 4.35 3dj3A1 HIS 90 HB2 0.02 0.26 0.24 -0.04 3.26 3.74 3dj3A1 HIS 90 HB3 0.01 -0.09 0.12 -0.04 3.20 3.20 3dj3A1 HIS 90 HD2 0.03 0.01 0.06 -0.04 6.97 7.04 3dj3A1 HIS 90 HE1 0.02 0.01 -0.13 -0.04 7.75 7.60 3dj3A1 ASP 91 H 0.09 0.12 -0.14 -0.55 8.40 7.92 3dj3A1 ASP 91 HA 0.02 0.09 0.35 -0.75 4.63 4.34 3dj3A1 ASP 91 HB2 -0.00 -0.00 0.07 -0.04 2.71 2.74 3dj3A1 ASP 91 HB3 0.00 0.04 -0.09 -0.04 2.70 2.61 3dj3A1 GLN 92 H 0.04 0.12 -0.47 -0.55 8.47 7.61 3dj3A1 GLN 92 HA -0.02 0.13 0.51 -0.75 4.36 4.22 3dj3A1 GLN 92 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 3dj3A1 GLN 92 HB3 -0.02 0.08 -0.02 -0.04 2.02 2.02 3dj3A1 GLN 92 HG2 -0.04 0.09 0.03 -0.04 2.40 2.44 3dj3A1 GLN 92 HG3 -0.01 -0.06 -0.02 -0.04 2.39 2.26 3dj3A1 GLN 92 HE21 -0.01 0.06 0.04 -0.04 6.97 7.01 3dj3A1 GLN 92 HE22 -0.02 0.04 0.02 -0.04 7.69 7.68 3dj3A1 ALA 93 H 0.05 0.39 -0.27 -0.55 8.40 8.02 3dj3A1 ALA 93 HA 0.03 0.10 0.48 -0.75 4.34 4.19 3dj3A1 ALA 93 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 3dj3A1 ARG 94 H 0.11 0.66 0.12 -0.55 8.46 8.80 3dj3A1 ARG 94 HA 0.03 0.03 0.33 -0.75 4.34 3.97 3dj3A1 ARG 94 HB2 0.12 0.01 0.05 -0.04 1.90 2.04 3dj3A1 ARG 94 HB3 0.03 0.02 0.02 -0.04 1.80 1.82 3dj3A1 ARG 94 HG2 -0.02 0.03 -0.17 -0.04 1.67 1.47 3dj3A1 ARG 94 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 3dj3A1 ARG 94 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.11 3dj3A1 ARG 94 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 3dj3A1 LYS 95 H 0.01 0.22 -0.70 -0.55 8.42 7.39 3dj3A1 LYS 95 HA -0.02 0.04 0.37 -0.75 4.32 3.96 3dj3A1 LYS 95 HB2 -0.02 0.07 0.08 -0.04 1.87 1.95 3dj3A1 LYS 95 HB3 -0.03 0.11 -0.00 -0.04 1.79 1.82 3dj3A1 LYS 95 HG2 -0.06 0.01 -0.25 -0.04 1.46 1.13 3dj3A1 LYS 95 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.32 3dj3A1 LYS 95 HD2 -0.08 0.03 -0.02 -0.04 1.69 1.58 3dj3A1 LYS 95 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 3dj3A1 LYS 95 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3dj3A1 LYS 95 HE3 -0.03 0.22 0.01 -0.04 2.99 3.15 3dj3A1 ARG 96 H -0.00 0.31 -0.30 -0.55 8.46 7.92 3dj3A1 ARG 96 HA -0.03 0.02 0.38 -0.75 4.34 3.96 3dj3A1 ARG 96 HB2 0.04 0.16 0.17 -0.04 1.90 2.23 3dj3A1 ARG 96 HB3 0.10 -0.05 -0.10 -0.04 1.80 1.71 3dj3A1 ARG 96 HG2 -0.07 0.17 0.08 -0.04 1.67 1.81 3dj3A1 ARG 96 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.54 3dj3A1 ARG 96 HD2 0.05 0.04 0.02 -0.04 3.22 3.29 3dj3A1 ARG 96 HD3 -0.22 -0.00 0.02 -0.04 3.22 2.98 3dj3A1 LEU 97 H 0.03 0.30 -0.30 -0.55 8.37 7.85 3dj3A1 LEU 97 HA 0.06 0.08 0.55 -0.75 4.35 4.29 3dj3A1 LEU 97 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 3dj3A1 LEU 97 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.53 3dj3A1 LEU 97 HG 0.07 0.16 -0.09 -0.04 1.64 1.74 3dj3A1 LEU 97 HD13 0.10 -0.03 -0.14 -0.04 0.93 0.82 3dj3A1 LEU 97 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.85 3dj3A1 THR 98 H -0.01 0.56 -0.03 -0.55 8.28 8.25 3dj3A1 THR 98 HA -0.02 0.17 0.47 -0.75 4.39 4.26 3dj3A1 THR 98 HB -0.02 -0.06 0.16 -0.04 4.32 4.35 3dj3A1 THR 98 HG23 -0.05 -0.02 0.03 -0.04 1.22 1.14 3dj3A1 LYS 99 H 0.01 0.22 -0.76 -0.55 8.42 7.34 3dj3A1 LYS 99 HA -0.01 -0.04 0.38 -0.75 4.32 3.90 3dj3A1 LYS 99 HB2 0.03 0.11 -0.00 -0.04 1.87 1.96 3dj3A1 LYS 99 HB3 0.02 -0.17 -0.10 -0.04 1.79 1.49 3dj3A1 LYS 99 HG2 -0.00 0.24 0.02 -0.04 1.46 1.68 3dj3A1 LYS 99 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 3dj3A1 LYS 99 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 3dj3A1 LYS 99 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 3dj3A1 LYS 99 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 3dj3A1 LYS 99 HE3 0.00 -0.13 -0.00 -0.04 2.99 2.81 3dj3A1 ARG 100 H -0.00 0.05 0.22 -0.55 8.46 8.17 3dj3A1 ARG 100 HA 0.00 0.17 0.51 -0.75 4.34 4.26 3dj3A1 ARG 100 HB2 -0.00 0.04 0.16 -0.04 1.90 2.06 3dj3A1 ARG 100 HB3 -0.00 -0.09 0.15 -0.04 1.80 1.82 3dj3A1 ARG 100 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.56 3dj3A1 ARG 100 HG3 0.00 0.02 -0.04 -0.04 1.67 1.60 3dj3A1 ARG 100 HD2 -0.00 0.02 0.06 -0.04 3.22 3.26 3dj3A1 ARG 100 HD3 -0.00 0.06 0.08 -0.04 3.22 3.31 3dj3A1 SER 101 H 0.01 0.03 -0.04 -0.55 8.46 7.91 3dj3A1 SER 101 HA 0.01 0.14 0.43 -0.75 4.49 4.32 3dj3A1 SER 101 HB2 0.01 0.01 0.16 -0.04 3.95 4.10 3dj3A1 SER 101 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 3dj3A1 GLU 102 H 0.01 0.40 -0.91 -0.55 8.60 7.56 3dj3A1 GLU 102 HA 0.02 0.06 0.78 -0.75 4.29 4.40 3dj3A1 GLU 102 HB2 0.03 0.09 -0.05 -0.04 2.09 2.12 3dj3A1 GLU 102 HB3 0.03 0.04 -0.05 -0.04 1.99 1.98 3dj3A1 GLU 102 HG2 0.04 0.11 -0.12 -0.04 2.34 2.33 3dj3A1 GLU 102 HG3 0.04 -0.12 -0.28 -0.04 2.34 1.95 3dj3A1 GLU 103 H 0.01 0.08 0.12 -0.55 8.60 8.26 3dj3A1 GLU 103 HA 0.01 0.27 0.86 -0.75 4.29 4.67 3dj3A1 GLU 103 HB2 0.01 -0.04 0.03 -0.04 2.09 2.06 3dj3A1 GLU 103 HB3 0.03 0.03 0.08 -0.04 1.99 2.09 3dj3A1 GLU 103 HG2 0.02 0.08 -0.12 -0.04 2.34 2.28 3dj3A1 GLU 103 HG3 0.01 -0.03 -0.23 -0.04 2.34 2.06 3dj3A1 VAL 104 H -0.03 0.08 0.08 -0.55 8.24 7.83 3dj3A1 VAL 104 HA -0.19 0.30 1.06 -0.75 4.13 4.54 3dj3A1 VAL 104 HB -0.08 -0.06 0.12 -0.04 2.12 2.06 3dj3A1 VAL 104 HG13 -0.20 -0.00 -0.25 -0.04 0.97 0.48 3dj3A1 VAL 104 HG23 -0.28 -0.00 -0.10 -0.04 0.95 0.53 3dj3A1 VAL 105 H -0.08 0.63 0.25 -0.55 8.24 8.49 3dj3A1 VAL 105 HA 0.00 0.16 1.00 -0.75 4.13 4.53 3dj3A1 VAL 105 HB 0.04 0.14 -0.10 -0.04 2.12 2.15 3dj3A1 VAL 105 HG13 0.06 -0.01 0.01 -0.04 0.97 0.99 3dj3A1 VAL 105 HG23 0.07 -0.01 -0.12 -0.04 0.95 0.86 3dj3A1 ARG 106 H -0.01 0.13 0.21 -0.55 8.46 8.24 3dj3A1 ARG 106 HA -0.02 0.30 1.20 -0.75 4.34 5.06 3dj3A1 ARG 106 HB2 -0.05 -0.09 0.13 -0.04 1.90 1.85 3dj3A1 ARG 106 HB3 -0.04 0.05 -0.07 -0.04 1.80 1.70 3dj3A1 ARG 106 HG2 -0.03 0.04 -0.04 -0.04 1.67 1.60 3dj3A1 ARG 106 HG3 -0.05 -0.02 -0.22 -0.04 1.67 1.34 3dj3A1 ARG 106 HD2 -0.04 0.01 -0.10 -0.04 3.22 3.05 3dj3A1 ARG 106 HD3 -0.03 0.03 -0.09 -0.04 3.22 3.09 3dj3A1 LEU 107 H -0.03 1.16 0.45 -0.55 8.37 9.41 3dj3A1 LEU 107 HA -0.01 0.25 0.97 -0.75 4.35 4.81 3dj3A1 LEU 107 HB2 -0.05 0.03 0.07 -0.04 1.64 1.64 3dj3A1 LEU 107 HB3 -0.05 -0.02 -0.08 -0.04 1.64 1.45 3dj3A1 LEU 107 HG 0.03 0.14 0.05 -0.04 1.64 1.82 3dj3A1 LEU 107 HD13 0.06 0.02 -0.44 -0.04 0.93 0.53 3dj3A1 LEU 107 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 3dj3A1 LEU 108 H -0.03 0.32 0.24 -0.55 8.37 8.36 3dj3A1 LEU 108 HA -0.04 0.22 0.93 -0.75 4.35 4.71 3dj3A1 LEU 108 HB2 -0.04 -0.07 -0.05 -0.04 1.64 1.45 3dj3A1 LEU 108 HB3 -0.03 -0.11 0.09 -0.04 1.64 1.55 3dj3A1 LEU 108 HG -0.04 0.02 -0.06 -0.04 1.64 1.52 3dj3A1 LEU 108 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.74 3dj3A1 LEU 108 HD23 -0.03 0.04 -0.14 -0.04 0.89 0.72 3dj3A1 VAL 109 H -0.05 0.79 0.34 -0.55 8.24 8.77 3dj3A1 VAL 109 HA -0.07 0.36 1.10 -0.75 4.13 4.77 3dj3A1 VAL 109 HB -0.08 -0.07 -0.04 -0.04 2.12 1.89 3dj3A1 VAL 109 HG13 -0.09 -0.05 -0.46 -0.04 0.97 0.32 3dj3A1 VAL 109 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.66 3dj3A1 THR 110 H -0.06 0.25 0.39 -0.55 8.28 8.31 3dj3A1 THR 110 HA -0.02 0.37 1.08 -0.75 4.39 5.07 3dj3A1 THR 110 HB -0.01 0.04 0.15 -0.04 4.32 4.46 3dj3A1 THR 110 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 3dj3A1 ARG 111 H 0.00 0.41 0.19 -0.55 8.46 8.51 3dj3A1 ARG 111 HA 0.03 0.14 0.42 -0.75 4.34 4.18 3dj3A1 ARG 111 HB2 0.01 0.02 -0.01 -0.04 1.90 1.88 3dj3A1 ARG 111 HB3 -0.01 0.02 -0.13 -0.04 1.80 1.63 3dj3A1 ARG 111 HG2 -0.01 -0.03 -0.40 -0.04 1.67 1.19 3dj3A1 ARG 111 HG3 -0.00 0.08 -0.07 -0.04 1.67 1.63 3dj3A1 ARG 111 HD2 -0.01 0.01 -0.19 -0.04 3.22 2.99 3dj3A1 ARG 111 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.07