============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 6 0.900 -19.835 139.578 106.747 -99.200 -91.000 HIS 7 0.900 -26.184 140.657 106.754 -99.200 -91.000 HIS 12 0.900 -33.936 141.396 108.775 -99.200 -91.000 PHE 13 1.000 -35.031 141.455 113.276 -99.200 -91.000 HIS 26 0.900 -35.503 126.604 117.834 -99.200 -91.000 HIS 74 0.900 -25.712 136.505 113.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dllR1 PRO 4 HA -0.00 -0.10 0.19 -0.51 4.44 4.02 3dllR1 PRO 4 HB2 0.00 -0.01 0.14 -0.04 2.28 2.38 3dllR1 PRO 4 HB3 0.00 -0.03 0.06 -0.04 2.02 2.00 3dllR1 PRO 4 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 3dllR1 PRO 4 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.01 3dllR1 PRO 4 HD2 -0.00 0.01 0.02 -0.04 3.68 3.66 3dllR1 PRO 4 HD3 -0.00 -0.02 0.03 -0.04 3.65 3.62 3dllR1 SER 5 H -0.01 0.06 0.09 -0.55 8.46 8.05 3dllR1 SER 5 HA -0.04 -0.01 0.31 -0.75 4.49 4.00 3dllR1 SER 5 HB2 0.01 0.27 0.16 -0.04 3.95 4.34 3dllR1 SER 5 HB3 -0.03 -0.18 0.19 -0.04 3.93 3.87 3dllR1 ALA 6 H -0.13 -0.08 0.10 -0.55 8.40 7.75 3dllR1 ALA 6 HA -0.03 0.05 0.28 -0.75 4.34 3.89 3dllR1 ALA 6 HB3 -0.03 0.13 0.16 -0.04 1.41 1.63 3dllR1 GLY 7 H -0.03 0.14 0.13 -0.55 8.43 8.13 3dllR1 GLY 7 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 3dllR1 GLY 7 HA3 -0.01 0.24 0.36 -0.51 4.01 4.09 3dllR1 SER 8 H -0.40 -0.12 -0.38 -0.55 8.46 7.01 3dllR1 SER 8 HA -0.07 0.16 0.53 -0.75 4.49 4.36 3dllR1 SER 8 HB2 -0.10 0.04 -0.05 -0.04 3.95 3.80 3dllR1 SER 8 HB3 -0.14 0.09 -0.03 -0.04 3.93 3.81 3dllR1 HIS 9 H -0.83 -0.02 0.01 -0.55 8.41 7.02 3dllR1 HIS 9 HA 0.09 0.05 0.34 -0.75 4.63 4.35 3dllR1 HIS 9 HB2 0.14 0.08 -0.12 -0.04 3.26 3.32 3dllR1 HIS 9 HB3 0.15 0.06 0.08 -0.04 3.20 3.45 3dllR1 HIS 9 HD2 -0.11 0.06 0.02 -0.04 6.97 6.89 3dllR1 HIS 9 HE1 -0.00 0.05 0.05 -0.04 7.75 7.80 3dllR1 HIS 10 H 0.18 0.04 -1.27 -0.55 8.41 6.82 3dllR1 HIS 10 HA 0.07 0.18 0.89 -0.75 4.63 5.01 3dllR1 HIS 10 HB2 0.06 0.03 0.02 -0.04 3.26 3.33 3dllR1 HIS 10 HB3 0.06 0.22 0.21 -0.04 3.20 3.65 3dllR1 HIS 10 HD2 0.12 0.04 0.00 -0.04 6.97 7.09 3dllR1 HIS 10 HE1 0.05 -0.03 -0.09 -0.04 7.75 7.64 3dllR1 ASN 11 H 0.08 0.23 -0.03 -0.55 8.53 8.27 3dllR1 ASN 11 HA 0.02 -0.05 0.34 -0.75 4.76 4.32 3dllR1 ASN 11 HB2 0.03 -0.03 0.04 -0.04 2.88 2.88 3dllR1 ASN 11 HB3 0.04 0.06 -0.14 -0.04 2.79 2.71 3dllR1 ASN 11 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 3dllR1 ASN 11 HD22 0.02 -0.01 0.00 -0.04 7.74 7.70 3dllR1 ASP 12 H 0.02 0.07 -0.15 -0.55 8.40 7.80 3dllR1 ASP 12 HA 0.01 0.14 0.20 -0.75 4.63 4.23 3dllR1 ASP 12 HB2 -0.02 -0.15 0.02 -0.04 2.71 2.53 3dllR1 ASP 12 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.71 3dllR1 LYS 13 H 0.06 0.53 -0.18 -0.55 8.42 8.28 3dllR1 LYS 13 HA -0.01 -0.08 0.74 -0.75 4.32 4.22 3dllR1 LYS 13 HB2 0.04 0.07 0.03 -0.04 1.87 1.97 3dllR1 LYS 13 HB3 0.04 -0.04 0.04 -0.04 1.79 1.78 3dllR1 LYS 13 HG2 0.01 -0.14 0.10 -0.04 1.46 1.39 3dllR1 LYS 13 HG3 0.01 0.31 -0.14 -0.04 1.46 1.60 3dllR1 LYS 13 HD2 0.01 -0.09 0.01 -0.04 1.69 1.58 3dllR1 LYS 13 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 3dllR1 LYS 13 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 3dllR1 LYS 13 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 3dllR1 LEU 14 H -0.09 0.03 0.02 -0.55 8.37 7.79 3dllR1 LEU 14 HA -0.15 0.19 0.65 -0.75 4.35 4.29 3dllR1 LEU 14 HB2 -0.67 -0.28 0.20 -0.04 1.64 0.86 3dllR1 LEU 14 HB3 -0.30 0.14 0.04 -0.04 1.64 1.48 3dllR1 LEU 14 HG -0.26 -0.01 0.08 -0.04 1.64 1.40 3dllR1 LEU 14 HD13 -0.68 0.00 -0.02 -0.04 0.93 0.19 3dllR1 LEU 14 HD23 -0.15 -0.01 -0.00 -0.04 0.89 0.69 3dllR1 HIS 15 H -0.21 0.04 0.12 -0.55 8.41 7.81 3dllR1 HIS 15 HA 0.13 0.12 0.34 -0.75 4.63 4.47 3dllR1 HIS 15 HB2 0.17 -0.05 0.24 -0.04 3.26 3.59 3dllR1 HIS 15 HB3 0.13 0.18 0.18 -0.04 3.20 3.64 3dllR1 HIS 15 HD2 0.12 0.16 -0.13 -0.04 6.97 7.08 3dllR1 HIS 15 HE1 -0.03 0.14 -0.02 -0.04 7.75 7.81 3dllR1 PHE 16 H -0.16 0.24 0.18 -0.55 8.34 8.05 3dllR1 PHE 16 HA 0.05 0.12 0.40 -0.75 4.62 4.44 3dllR1 PHE 16 HB2 0.03 0.01 -0.07 -0.04 3.15 3.08 3dllR1 PHE 16 HB3 0.09 0.16 0.02 -0.04 3.06 3.28 3dllR1 PHE 16 HD2 0.08 -0.13 -0.59 -0.04 7.28 6.60 3dllR1 PHE 16 HE2 -0.40 0.04 -0.14 -0.04 7.38 6.83 3dllR1 PHE 16 HZ -0.08 0.21 -0.10 -0.04 7.32 7.31 3dllR1 LYS 17 H 0.12 0.16 0.13 -0.55 8.42 8.27 3dllR1 LYS 17 HA -0.08 0.21 0.87 -0.75 4.32 4.57 3dllR1 LYS 17 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 3dllR1 LYS 17 HB3 -0.01 0.03 0.07 -0.04 1.79 1.85 3dllR1 LYS 17 HG2 -0.01 0.08 -0.07 -0.04 1.46 1.42 3dllR1 LYS 17 HG3 0.03 -0.08 -0.17 -0.04 1.46 1.20 3dllR1 LYS 17 HD2 0.02 0.08 -0.04 -0.04 1.69 1.70 3dllR1 LYS 17 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 3dllR1 LYS 17 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 3dllR1 LYS 17 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 3dllR1 LYS 18 H -0.06 0.20 0.11 -0.55 8.42 8.12 3dllR1 LYS 18 HA -0.01 -0.05 0.08 -0.75 4.32 3.58 3dllR1 LYS 18 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.81 3dllR1 LYS 18 HB3 -0.04 -0.03 0.14 -0.04 1.79 1.82 3dllR1 LYS 18 HG2 -0.00 0.15 -0.40 -0.04 1.46 1.16 3dllR1 LYS 18 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.39 3dllR1 LYS 18 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 3dllR1 LYS 18 HD3 -0.00 -0.39 -0.09 -0.04 1.68 1.16 3dllR1 LYS 18 HE2 0.00 0.07 -0.09 -0.04 2.99 2.93 3dllR1 LYS 18 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 3dllR1 GLY 19 H 0.02 -0.12 -0.64 -0.55 8.43 7.14 3dllR1 GLY 19 HA2 0.02 0.27 0.52 -0.51 4.01 4.31 3dllR1 GLY 19 HA3 0.02 -0.07 0.25 -0.51 4.01 3.70 3dllR1 ASP 20 H 0.07 0.41 0.03 -0.55 8.40 8.36 3dllR1 ASP 20 HA 0.05 0.10 0.41 -0.75 4.63 4.43 3dllR1 ASP 20 HB2 0.15 -0.02 0.00 -0.04 2.71 2.80 3dllR1 ASP 20 HB3 0.07 -0.02 0.19 -0.04 2.70 2.90 3dllR1 THR 21 H 0.04 0.18 0.21 -0.55 8.28 8.15 3dllR1 THR 21 HA 0.02 0.10 1.25 -0.75 4.39 5.01 3dllR1 THR 21 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 3dllR1 THR 21 HG23 0.00 0.03 -0.31 -0.04 1.22 0.91 3dllR1 VAL 22 H -0.01 0.25 0.23 -0.55 8.24 8.17 3dllR1 VAL 22 HA -0.08 0.19 1.01 -0.75 4.13 4.50 3dllR1 VAL 22 HB -0.15 -0.01 -0.15 -0.04 2.12 1.77 3dllR1 VAL 22 HG13 -0.30 0.09 -0.11 -0.04 0.97 0.61 3dllR1 VAL 22 HG23 -0.28 -0.02 -0.25 -0.04 0.95 0.36 3dllR1 ILE 23 H -0.09 0.23 0.17 -0.55 8.25 8.01 3dllR1 ILE 23 HA -0.03 0.24 1.09 -0.75 4.18 4.73 3dllR1 ILE 23 HB -0.02 0.30 -0.01 -0.04 1.89 2.12 3dllR1 ILE 23 HG12 -0.03 -0.02 -0.52 -0.04 1.49 0.89 3dllR1 ILE 23 HG13 -0.03 -0.04 -0.12 -0.04 1.21 0.97 3dllR1 ILE 23 HG23 -0.03 0.00 -0.27 -0.04 0.93 0.59 3dllR1 ILE 23 HD13 -0.08 -0.03 0.16 -0.04 0.88 0.88 3dllR1 VAL 24 H -0.00 0.88 0.20 -0.55 8.24 8.77 3dllR1 VAL 24 HA -0.01 0.03 0.57 -0.75 4.13 3.97 3dllR1 VAL 24 HB 0.04 0.42 0.11 -0.04 2.12 2.65 3dllR1 VAL 24 HG13 0.07 -0.11 -0.38 -0.04 0.97 0.51 3dllR1 VAL 24 HG23 -0.00 -0.04 -0.10 -0.04 0.95 0.77 3dllR1 LEU 25 H -0.01 0.60 0.40 -0.55 8.37 8.81 3dllR1 LEU 25 HA 0.00 0.07 1.08 -0.75 4.35 4.74 3dllR1 LEU 25 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 3dllR1 LEU 25 HB3 -0.02 -0.05 -0.12 -0.04 1.64 1.41 3dllR1 LEU 25 HG -0.04 -0.09 -0.10 -0.04 1.64 1.37 3dllR1 LEU 25 HD13 -0.01 0.04 -0.47 -0.04 0.93 0.45 3dllR1 LEU 25 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 3dllR1 SER 26 H 0.02 0.11 -0.31 -0.55 8.46 7.74 3dllR1 SER 26 HA 0.02 -0.04 0.37 -0.75 4.49 4.09 3dllR1 SER 26 HB2 0.02 -0.06 0.12 -0.04 3.95 3.99 3dllR1 SER 26 HB3 0.02 0.49 0.46 -0.04 3.93 4.85 3dllR1 GLY 27 H 0.02 0.14 0.14 -0.55 8.43 8.19 3dllR1 GLY 27 HA2 0.03 0.01 0.32 -0.51 4.01 3.85 3dllR1 GLY 27 HA3 0.06 0.19 0.87 -0.51 4.01 4.63 3dllR1 LYS 28 H 0.08 0.16 0.22 -0.55 8.42 8.33 3dllR1 LYS 28 HA -0.04 0.12 0.64 -0.75 4.32 4.29 3dllR1 LYS 28 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 3dllR1 LYS 28 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 3dllR1 LYS 28 HG2 -0.45 -0.01 0.04 -0.04 1.46 0.99 3dllR1 LYS 28 HG3 -0.14 0.02 0.10 -0.04 1.46 1.40 3dllR1 LYS 28 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 3dllR1 LYS 28 HD3 -0.09 -0.00 0.00 -0.04 1.68 1.55 3dllR1 LYS 28 HE2 -0.23 0.00 0.00 -0.04 2.99 2.72 3dllR1 LYS 28 HE3 -0.11 0.01 0.02 -0.04 2.99 2.87 3dllR1 HIS 29 H -0.14 0.17 0.10 -0.55 8.41 8.00 3dllR1 HIS 29 HA 0.00 0.03 0.27 -0.75 4.63 4.18 3dllR1 HIS 29 HB2 0.01 0.35 0.23 -0.04 3.26 3.81 3dllR1 HIS 29 HB3 0.00 -0.04 0.02 -0.04 3.20 3.14 3dllR1 HIS 29 HD2 0.01 0.04 -0.23 -0.04 6.97 6.75 3dllR1 HIS 29 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 3dllR1 LYS 30 H 0.04 0.03 -0.92 -0.55 8.42 7.01 3dllR1 LYS 30 HA 0.04 0.11 0.12 -0.75 4.32 3.83 3dllR1 LYS 30 HB2 0.02 -0.02 -0.05 -0.04 1.87 1.78 3dllR1 LYS 30 HB3 0.03 0.06 -0.20 -0.04 1.79 1.64 3dllR1 LYS 30 HG2 0.01 -0.11 0.02 -0.04 1.46 1.33 3dllR1 LYS 30 HG3 0.01 0.01 -0.22 -0.04 1.46 1.22 3dllR1 LYS 30 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 3dllR1 LYS 30 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 3dllR1 LYS 30 HE2 -0.00 0.23 0.17 -0.04 2.99 3.35 3dllR1 LYS 30 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.92 3dllR1 GLY 31 H 0.01 0.92 0.38 -0.55 8.43 9.19 3dllR1 GLY 31 HA2 0.00 -0.06 0.41 -0.51 4.01 3.86 3dllR1 GLY 31 HA3 0.01 0.05 0.68 -0.51 4.01 4.25 3dllR1 GLN 32 H 0.03 0.31 -0.55 -0.55 8.47 7.71 3dllR1 GLN 32 HA 0.02 -0.03 0.28 -0.75 4.36 3.87 3dllR1 GLN 32 HB2 0.04 -0.06 0.05 -0.04 2.15 2.15 3dllR1 GLN 32 HB3 0.09 0.14 0.02 -0.04 2.02 2.23 3dllR1 GLN 32 HG2 0.04 0.04 -0.14 -0.04 2.40 2.31 3dllR1 GLN 32 HG3 0.03 -0.02 0.09 -0.04 2.39 2.45 3dllR1 GLN 32 HE21 0.07 0.01 -0.00 -0.04 6.97 7.01 3dllR1 GLN 32 HE22 0.04 -0.01 0.02 -0.04 7.69 7.69 3dllR1 THR 33 H 0.02 0.20 0.23 -0.55 8.28 8.17 3dllR1 THR 33 HA 0.00 0.08 0.83 -0.75 4.39 4.55 3dllR1 THR 33 HB -0.01 0.06 -0.10 -0.04 4.32 4.24 3dllR1 THR 33 HG23 0.00 -0.03 -0.17 -0.04 1.22 0.98 3dllR1 GLY 34 H -0.01 0.58 0.30 -0.55 8.43 8.76 3dllR1 GLY 34 HA2 0.01 0.14 0.54 -0.51 4.01 4.18 3dllR1 GLY 34 HA3 0.00 -0.04 0.22 -0.51 4.01 3.68 3dllR1 LYS 35 H 0.01 0.15 0.18 -0.55 8.42 8.21 3dllR1 LYS 35 HA 0.02 0.01 0.97 -0.75 4.32 4.57 3dllR1 LYS 35 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 3dllR1 LYS 35 HB3 0.01 -0.11 0.17 -0.04 1.79 1.82 3dllR1 LYS 35 HG2 0.03 0.40 -0.56 -0.04 1.46 1.29 3dllR1 LYS 35 HG3 0.03 0.23 0.01 -0.04 1.46 1.69 3dllR1 LYS 35 HD2 0.01 0.01 0.05 -0.04 1.69 1.73 3dllR1 LYS 35 HD3 0.01 -0.11 0.04 -0.04 1.68 1.58 3dllR1 LYS 35 HE2 0.01 0.14 -0.01 -0.04 2.99 3.09 3dllR1 LYS 35 HE3 0.01 -0.07 0.03 -0.04 2.99 2.92 3dllR1 VAL 36 H 0.06 0.70 0.29 -0.55 8.24 8.74 3dllR1 VAL 36 HA 0.08 -0.14 0.23 -0.75 4.13 3.55 3dllR1 VAL 36 HB 0.08 0.24 -0.30 -0.04 2.12 2.11 3dllR1 VAL 36 HG13 0.09 -0.06 -0.34 -0.04 0.97 0.61 3dllR1 VAL 36 HG23 0.26 -0.02 -0.28 -0.04 0.95 0.87 3dllR1 LEU 37 H 0.03 0.43 0.41 -0.55 8.37 8.70 3dllR1 LEU 37 HA 0.01 0.17 0.97 -0.75 4.35 4.74 3dllR1 LEU 37 HB2 0.01 0.27 0.16 -0.04 1.64 2.03 3dllR1 LEU 37 HB3 -0.00 -0.11 -0.03 -0.04 1.64 1.46 3dllR1 LEU 37 HG 0.00 -0.07 -0.10 -0.04 1.64 1.43 3dllR1 LEU 37 HD13 0.01 0.02 0.07 -0.04 0.93 0.99 3dllR1 LEU 37 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 3dllR1 LEU 38 H 0.01 0.27 0.33 -0.55 8.37 8.43 3dllR1 LEU 38 HA -0.03 0.06 0.50 -0.75 4.35 4.13 3dllR1 LEU 38 HB2 -0.02 0.22 -0.18 -0.04 1.64 1.62 3dllR1 LEU 38 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.44 3dllR1 LEU 38 HG -0.03 0.04 0.06 -0.04 1.64 1.67 3dllR1 LEU 38 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 3dllR1 LEU 38 HD23 -0.05 -0.07 -0.26 -0.04 0.89 0.47 3dllR1 ALA 39 H -0.08 0.26 0.11 -0.55 8.40 8.15 3dllR1 ALA 39 HA -0.07 0.09 0.79 -0.75 4.34 4.39 3dllR1 ALA 39 HB3 -0.26 0.04 -0.10 -0.04 1.41 1.04 3dllR1 LEU 40 H -0.10 0.25 -0.13 -0.55 8.37 7.84 3dllR1 LEU 40 HA -0.07 0.20 0.71 -0.75 4.35 4.43 3dllR1 LEU 40 HB2 -0.09 -0.46 0.08 -0.04 1.64 1.14 3dllR1 LEU 40 HB3 -0.05 -0.13 -0.02 -0.04 1.64 1.40 3dllR1 LEU 40 HG -0.06 -0.01 -0.12 -0.04 1.64 1.41 3dllR1 LEU 40 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 3dllR1 LEU 40 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.71 3dllR1 PRO 41 HA -0.11 0.07 0.32 -0.51 4.44 4.20 3dllR1 PRO 41 HB2 -0.05 0.15 0.06 -0.04 2.28 2.40 3dllR1 PRO 41 HB3 -0.09 0.05 0.13 -0.04 2.02 2.08 3dllR1 PRO 41 HG2 -0.05 -0.35 0.20 -0.04 2.03 1.80 3dllR1 PRO 41 HG3 -0.05 0.11 0.15 -0.04 2.03 2.20 3dllR1 PRO 41 HD2 -0.06 0.01 0.30 -0.04 3.68 3.89 3dllR1 PRO 41 HD3 -0.09 0.30 0.33 -0.04 3.65 4.16 3dllR1 ARG 42 H -0.04 0.10 0.02 -0.55 8.46 7.99 3dllR1 ARG 42 HA -0.02 0.14 0.49 -0.75 4.34 4.20 3dllR1 ARG 42 HB2 -0.02 0.08 -0.06 -0.04 1.90 1.87 3dllR1 ARG 42 HB3 -0.02 0.04 0.09 -0.04 1.80 1.87 3dllR1 ARG 42 HG2 -0.03 0.02 0.11 -0.04 1.67 1.73 3dllR1 ARG 42 HG3 -0.03 -0.25 0.09 -0.04 1.67 1.45 3dllR1 ARG 42 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.15 3dllR1 ARG 42 HD3 -0.02 0.04 0.00 -0.04 3.22 3.21 3dllR1 ASP 43 H -0.02 0.00 -0.13 -0.55 8.40 7.70 3dllR1 ASP 43 HA 0.02 0.11 0.34 -0.75 4.63 4.35 3dllR1 ASP 43 HB2 -0.03 -0.12 0.02 -0.04 2.71 2.54 3dllR1 ASP 43 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.64 3dllR1 GLN 44 H -0.03 0.07 -0.99 -0.55 8.47 6.97 3dllR1 GLN 44 HA -0.05 0.25 0.32 -0.75 4.36 4.13 3dllR1 GLN 44 HB2 0.07 0.16 -0.23 -0.04 2.15 2.10 3dllR1 GLN 44 HB3 0.47 -0.05 0.08 -0.04 2.02 2.48 3dllR1 GLN 44 HG2 0.10 -0.17 0.01 -0.04 2.40 2.30 3dllR1 GLN 44 HG3 0.07 -0.01 0.05 -0.04 2.39 2.47 3dllR1 GLN 44 HE21 0.04 -0.17 -0.08 -0.04 6.97 6.72 3dllR1 GLN 44 HE22 -0.01 0.42 0.17 -0.04 7.69 8.23 3dllR1 LYS 45 H -0.14 -0.17 -0.25 -0.55 8.42 7.31 3dllR1 LYS 45 HA -0.53 0.34 0.58 -0.75 4.32 3.95 3dllR1 LYS 45 HB2 -0.11 -0.17 -0.02 -0.04 1.87 1.53 3dllR1 LYS 45 HB3 -0.13 -0.11 0.08 -0.04 1.79 1.58 3dllR1 LYS 45 HG2 -0.10 -0.05 -0.17 -0.04 1.46 1.10 3dllR1 LYS 45 HG3 -0.07 -0.02 -0.06 -0.04 1.46 1.27 3dllR1 LYS 45 HD2 -0.10 -0.03 -0.11 -0.04 1.69 1.41 3dllR1 LYS 45 HD3 -0.55 0.14 -0.22 -0.04 1.68 1.00 3dllR1 LYS 45 HE2 0.07 0.22 -0.06 -0.04 2.99 3.19 3dllR1 LYS 45 HE3 0.04 -0.07 -0.06 -0.04 2.99 2.86 3dllR1 VAL 46 H -0.10 -0.00 0.17 -0.55 8.24 7.76 3dllR1 VAL 46 HA 0.02 0.07 0.82 -0.75 4.13 4.29 3dllR1 VAL 46 HB 0.02 -0.17 -0.02 -0.04 2.12 1.91 3dllR1 VAL 46 HG13 0.14 -0.04 -0.26 -0.04 0.97 0.77 3dllR1 VAL 46 HG23 0.21 0.07 -0.29 -0.04 0.95 0.90 3dllR1 VAL 47 H -0.00 1.01 0.36 -0.55 8.24 9.06 3dllR1 VAL 47 HA -0.01 0.13 0.58 -0.75 4.13 4.08 3dllR1 VAL 47 HB -0.00 -0.22 0.33 -0.04 2.12 2.18 3dllR1 VAL 47 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.79 3dllR1 VAL 47 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 3dllR1 VAL 48 H -0.01 0.37 0.18 -0.55 8.24 8.23 3dllR1 VAL 48 HA 0.02 0.29 0.81 -0.75 4.13 4.49 3dllR1 VAL 48 HB -0.02 0.03 0.01 -0.04 2.12 2.10 3dllR1 VAL 48 HG13 -0.01 -0.29 -0.33 -0.04 0.97 0.30 3dllR1 VAL 48 HG23 0.03 0.01 -0.38 -0.04 0.95 0.57 3dllR1 GLU 49 H 0.00 0.38 0.06 -0.55 8.60 8.50 3dllR1 GLU 49 HA -0.00 0.08 0.25 -0.75 4.29 3.86 3dllR1 GLU 49 HB2 0.01 -0.11 0.11 -0.04 2.09 2.06 3dllR1 GLU 49 HB3 0.01 0.04 0.13 -0.04 1.99 2.12 3dllR1 GLU 49 HG2 0.00 -0.00 0.04 -0.04 2.34 2.33 3dllR1 GLU 49 HG3 0.01 0.11 0.09 -0.04 2.34 2.50 3dllR1 GLY 50 H -0.02 -0.20 -1.42 -0.55 8.43 6.25 3dllR1 GLY 50 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 3dllR1 GLY 50 HA3 -0.03 -0.08 0.11 -0.51 4.01 3.49 3dllR1 VAL 51 H -0.17 0.03 0.06 -0.55 8.24 7.61 3dllR1 VAL 51 HA -0.73 -0.03 0.36 -0.75 4.13 2.97 3dllR1 VAL 51 HB -0.15 0.23 0.15 -0.04 2.12 2.30 3dllR1 VAL 51 HG13 -0.17 0.01 0.01 -0.04 0.97 0.77 3dllR1 VAL 51 HG23 -0.39 -0.03 0.03 -0.04 0.95 0.53 3dllR1 ASN 52 H 0.04 -0.00 0.09 -0.55 8.53 8.11 3dllR1 ASN 52 HA 0.01 0.26 0.92 -0.75 4.76 5.19 3dllR1 ASN 52 HB2 0.09 0.11 -0.01 -0.04 2.88 3.03 3dllR1 ASN 52 HB3 0.08 -0.13 0.19 -0.04 2.79 2.88 3dllR1 ASN 52 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 3dllR1 ASN 52 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 3dllR1 VAL 53 H 0.04 0.04 0.08 -0.55 8.24 7.84 3dllR1 VAL 53 HA 0.03 -0.06 0.36 -0.75 4.13 3.70 3dllR1 VAL 53 HB 0.01 0.29 0.27 -0.04 2.12 2.65 3dllR1 VAL 53 HG13 0.01 -0.07 -0.20 -0.04 0.97 0.67 3dllR1 VAL 53 HG23 0.03 -0.02 -0.07 -0.04 0.95 0.84 3dllR1 ILE 54 H 0.02 0.14 0.05 -0.55 8.25 7.91 3dllR1 ILE 54 HA 0.01 0.13 1.28 -0.75 4.18 4.85 3dllR1 ILE 54 HB 0.01 -0.06 0.18 -0.04 1.89 1.98 3dllR1 ILE 54 HG12 0.01 0.04 -0.06 -0.04 1.49 1.45 3dllR1 ILE 54 HG13 0.02 -0.15 -0.18 -0.04 1.21 0.85 3dllR1 ILE 54 HG23 0.01 -0.03 -0.36 -0.04 0.93 0.51 3dllR1 ILE 54 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 3dllR1 THR 55 H 0.01 0.11 -0.14 -0.55 8.28 7.70 3dllR1 THR 55 HA 0.01 0.00 0.54 -0.75 4.39 4.19 3dllR1 THR 55 HB 0.01 -0.04 -0.00 -0.04 4.32 4.24 3dllR1 THR 55 HG23 0.00 0.00 -0.22 -0.04 1.22 0.96 3dllR1 LYS 56 H 0.01 0.08 0.18 -0.55 8.42 8.13 3dllR1 LYS 56 HA 0.00 0.19 0.92 -0.75 4.32 4.68 3dllR1 LYS 56 HB2 0.00 0.02 -0.13 -0.04 1.87 1.73 3dllR1 LYS 56 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.66 3dllR1 LYS 56 HG2 0.00 -0.09 0.19 -0.04 1.46 1.52 3dllR1 LYS 56 HG3 0.00 0.02 -0.07 -0.04 1.46 1.37 3dllR1 LYS 56 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3dllR1 LYS 56 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 3dllR1 LYS 56 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 3dllR1 LYS 56 HE3 0.01 -0.02 0.07 -0.04 2.99 3.00 3dllR1 ASN 57 H 0.00 0.75 0.43 -0.55 8.53 9.16 3dllR1 ASN 57 HA 0.00 0.09 0.68 -0.75 4.76 4.78 3dllR1 ASN 57 HB2 0.00 0.02 0.05 -0.04 2.88 2.92 3dllR1 ASN 57 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 3dllR1 ASN 57 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 3dllR1 ASN 57 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 3dllR1 VAL 58 H 0.00 0.19 0.07 -0.55 8.24 7.96 3dllR1 VAL 58 HA 0.00 0.18 0.93 -0.75 4.13 4.49 3dllR1 VAL 58 HB 0.00 -0.00 0.20 -0.04 2.12 2.28 3dllR1 VAL 58 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 3dllR1 VAL 58 HG23 0.00 0.03 -0.08 -0.04 0.95 0.85 3dllR1 LYS 59 H 0.00 0.30 -0.10 -0.55 8.42 8.07 3dllR1 LYS 59 HA 0.00 0.07 0.45 -0.75 4.32 4.08 3dllR1 LYS 59 HB2 0.00 0.10 -0.15 -0.04 1.87 1.77 3dllR1 LYS 59 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 3dllR1 LYS 59 HG2 0.00 0.10 -0.11 -0.04 1.46 1.42 3dllR1 LYS 59 HG3 0.00 -0.11 -0.40 -0.04 1.46 0.90 3dllR1 LYS 59 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 3dllR1 LYS 59 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 3dllR1 LYS 59 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 3dllR1 LYS 59 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 3dllR1 PRO 60 HA 0.00 0.14 0.57 -0.51 4.44 4.63 3dllR1 PRO 60 HB2 0.00 -0.13 0.17 -0.04 2.28 2.28 3dllR1 PRO 60 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 3dllR1 PRO 60 HG2 0.00 0.03 0.11 -0.04 2.03 2.12 3dllR1 PRO 60 HG3 0.00 0.21 0.15 -0.04 2.03 2.35 3dllR1 PRO 60 HD2 0.00 0.09 -0.01 -0.04 3.68 3.72 3dllR1 PRO 60 HD3 0.00 -0.19 0.26 -0.04 3.65 3.68 3dllR1 SER 61 H 0.00 0.08 -0.08 -0.55 8.46 7.92 3dllR1 SER 61 HA 0.00 0.03 0.23 -0.75 4.49 4.00 3dllR1 SER 61 HB2 0.00 -0.00 -0.07 -0.04 3.95 3.83 3dllR1 SER 61 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 3dllR1 MET 62 H 0.00 0.14 -1.74 -0.55 8.47 6.32 3dllR1 MET 62 HA 0.00 -0.02 0.51 -0.75 4.52 4.26 3dllR1 MET 62 HB2 0.00 0.53 0.03 -0.04 2.15 2.67 3dllR1 MET 62 HB3 -0.00 -0.07 0.03 -0.04 2.03 1.95 3dllR1 MET 62 HG2 0.00 -0.10 -0.20 -0.04 2.63 2.28 3dllR1 MET 62 HG3 0.00 -0.02 0.01 -0.04 2.56 2.50 3dllR1 MET 62 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 3dllR1 THR 63 H -0.00 0.01 0.08 -0.55 8.28 7.82 3dllR1 THR 63 HA 0.00 -0.08 0.36 -0.75 4.39 3.92 3dllR1 THR 63 HB -0.00 0.01 0.17 -0.04 4.32 4.46 3dllR1 THR 63 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.11 3dllR1 ASN 64 H 0.00 -0.04 0.20 -0.55 8.53 8.14 3dllR1 ASN 64 HA 0.00 -0.08 0.48 -0.75 4.76 4.41 3dllR1 ASN 64 HB2 0.00 0.38 0.26 -0.04 2.88 3.47 3dllR1 ASN 64 HB3 0.00 -0.13 0.12 -0.04 2.79 2.74 3dllR1 ASN 64 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 3dllR1 ASN 64 HD22 0.00 -0.03 0.07 -0.04 7.74 7.75 3dllR1 PRO 65 HA 0.00 0.09 0.73 -0.51 4.44 4.75 3dllR1 PRO 65 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.19 3dllR1 PRO 65 HB3 0.00 -0.11 0.09 -0.04 2.02 1.97 3dllR1 PRO 65 HG2 0.00 -0.04 0.04 -0.04 2.03 1.99 3dllR1 PRO 65 HG3 0.00 0.15 -0.05 -0.04 2.03 2.09 3dllR1 PRO 65 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 3dllR1 PRO 65 HD3 0.00 0.05 0.23 -0.04 3.65 3.88 3dllR1 GLN 66 H 0.00 -0.03 -0.29 -0.55 8.47 7.61 3dllR1 GLN 66 HA 0.00 -0.05 0.31 -0.75 4.36 3.87 3dllR1 GLN 66 HB2 0.00 -0.05 0.11 -0.04 2.15 2.17 3dllR1 GLN 66 HB3 0.00 0.06 0.12 -0.04 2.02 2.15 3dllR1 GLN 66 HG2 0.00 0.02 -0.08 -0.04 2.40 2.30 3dllR1 GLN 66 HG3 0.00 -0.02 -0.07 -0.04 2.39 2.27 3dllR1 GLN 66 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3dllR1 GLN 66 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 3dllR1 GLY 67 H 0.00 0.30 0.41 -0.55 8.43 8.60 3dllR1 GLY 67 HA2 0.00 -0.05 0.30 -0.51 4.01 3.76 3dllR1 GLY 67 HA3 0.00 0.11 0.31 -0.51 4.01 3.92 3dllR1 GLY 68 H 0.00 0.14 -0.08 -0.55 8.43 7.95 3dllR1 GLY 68 HA2 0.00 0.22 0.44 -0.51 4.01 4.16 3dllR1 GLY 68 HA3 0.00 0.07 0.59 -0.51 4.01 4.17 3dllR1 GLN 69 H 0.00 0.16 0.06 -0.55 8.47 8.15 3dllR1 GLN 69 HA 0.00 0.09 0.41 -0.75 4.36 4.11 3dllR1 GLN 69 HB2 0.00 -0.02 0.18 -0.04 2.15 2.27 3dllR1 GLN 69 HB3 0.00 0.08 0.01 -0.04 2.02 2.07 3dllR1 GLN 69 HG2 0.00 -0.08 0.04 -0.04 2.40 2.32 3dllR1 GLN 69 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 3dllR1 GLN 69 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 3dllR1 GLN 69 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 3dllR1 GLU 70 H 0.00 0.53 0.39 -0.55 8.60 8.98 3dllR1 GLU 70 HA 0.00 0.12 0.92 -0.75 4.29 4.58 3dllR1 GLU 70 HB2 0.00 -0.12 0.02 -0.04 2.09 1.95 3dllR1 GLU 70 HB3 0.00 0.08 -0.02 -0.04 1.99 2.02 3dllR1 GLU 70 HG2 0.00 0.09 0.00 -0.04 2.34 2.40 3dllR1 GLU 70 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 3dllR1 GLN 71 H 0.00 0.19 0.17 -0.55 8.47 8.28 3dllR1 GLN 71 HA 0.01 0.08 1.07 -0.75 4.36 4.77 3dllR1 GLN 71 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.07 3dllR1 GLN 71 HB3 0.01 -0.02 0.13 -0.04 2.02 2.09 3dllR1 GLN 71 HG2 0.01 0.05 -0.05 -0.04 2.40 2.37 3dllR1 GLN 71 HG3 0.01 -0.05 -0.05 -0.04 2.39 2.27 3dllR1 GLN 71 HE21 0.01 -0.00 -0.10 -0.04 6.97 6.84 3dllR1 GLN 71 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 3dllR1 ARG 72 H 0.01 0.89 0.39 -0.55 8.46 9.20 3dllR1 ARG 72 HA 0.00 0.06 0.56 -0.75 4.34 4.20 3dllR1 ARG 72 HB2 0.00 -0.04 -0.14 -0.04 1.90 1.68 3dllR1 ARG 72 HB3 -0.00 0.00 0.06 -0.04 1.80 1.82 3dllR1 ARG 72 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 3dllR1 ARG 72 HG3 0.00 0.44 -0.30 -0.04 1.67 1.77 3dllR1 ARG 72 HD2 0.00 -0.02 -0.13 -0.04 3.22 3.03 3dllR1 ARG 72 HD3 0.00 -0.02 -0.25 -0.04 3.22 2.91 3dllR1 GLU 73 H -0.00 0.04 0.08 -0.55 8.60 8.17 3dllR1 GLU 73 HA -0.01 0.16 0.59 -0.75 4.29 4.28 3dllR1 GLU 73 HB2 -0.01 -0.14 -0.15 -0.04 2.09 1.75 3dllR1 GLU 73 HB3 -0.02 0.27 -0.01 -0.04 1.99 2.19 3dllR1 GLU 73 HG2 -0.00 -0.11 0.02 -0.04 2.34 2.20 3dllR1 GLU 73 HG3 -0.01 -0.06 -0.15 -0.04 2.34 2.09 3dllR1 LEU 74 H -0.04 0.21 -0.06 -0.55 8.37 7.94 3dllR1 LEU 74 HA -0.01 0.09 0.95 -0.75 4.35 4.62 3dllR1 LEU 74 HB2 -0.00 0.41 0.08 -0.04 1.64 2.08 3dllR1 LEU 74 HB3 -0.02 -0.10 0.00 -0.04 1.64 1.48 3dllR1 LEU 74 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 3dllR1 LEU 74 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 3dllR1 LEU 74 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3dllR1 ALA 75 H -0.03 0.10 0.09 -0.55 8.40 8.01 3dllR1 ALA 75 HA -0.04 0.27 0.54 -0.75 4.34 4.35 3dllR1 ALA 75 HB3 -0.07 -0.11 0.04 -0.04 1.41 1.24 3dllR1 LEU 76 H -0.05 0.19 0.30 -0.55 8.37 8.26 3dllR1 LEU 76 HA 0.04 0.18 0.77 -0.75 4.35 4.58 3dllR1 LEU 76 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.57 3dllR1 LEU 76 HB3 0.04 -0.03 0.12 -0.04 1.64 1.72 3dllR1 LEU 76 HG -0.05 0.04 0.03 -0.04 1.64 1.63 3dllR1 LEU 76 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3dllR1 LEU 76 HD23 -0.05 -0.02 -0.50 -0.04 0.89 0.27 3dllR1 HIS 77 H 0.16 0.01 0.08 -0.55 8.41 8.12 3dllR1 HIS 77 HA 0.05 0.60 1.16 -0.75 4.63 5.68 3dllR1 HIS 77 HB2 0.02 -0.13 0.18 -0.04 3.26 3.30 3dllR1 HIS 77 HB3 0.01 0.04 0.14 -0.04 3.20 3.35 3dllR1 HIS 77 HD2 0.01 -0.10 -0.15 -0.04 6.97 6.68 3dllR1 HIS 77 HE1 -0.02 0.30 0.01 -0.04 7.75 8.00 3dllR1 ALA 78 H 0.22 0.16 0.09 -0.55 8.40 8.31 3dllR1 ALA 78 HA 0.25 0.25 0.85 -0.75 4.34 4.93 3dllR1 ALA 78 HB3 0.28 0.02 0.13 -0.04 1.41 1.81 3dllR1 SER 79 H 0.10 0.07 -0.41 -0.55 8.46 7.68 3dllR1 SER 79 HA 0.05 0.20 0.59 -0.75 4.49 4.58 3dllR1 SER 79 HB2 0.04 0.01 -0.06 -0.04 3.95 3.90 3dllR1 SER 79 HB3 0.04 0.14 0.06 -0.04 3.93 4.14 3dllR1 LYS 80 H 0.05 0.14 -0.21 -0.55 8.42 7.83 3dllR1 LYS 80 HA -0.04 0.13 1.06 -0.75 4.32 4.71 3dllR1 LYS 80 HB2 -0.15 -0.00 -0.11 -0.04 1.87 1.57 3dllR1 LYS 80 HB3 -0.05 -0.05 -0.21 -0.04 1.79 1.45 3dllR1 LYS 80 HG2 -0.01 -0.04 -0.19 -0.04 1.46 1.18 3dllR1 LYS 80 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.33 3dllR1 LYS 80 HD2 -0.37 -0.05 -0.24 -0.04 1.69 0.98 3dllR1 LYS 80 HD3 -0.13 0.06 -0.16 -0.04 1.68 1.41 3dllR1 LYS 80 HE2 -0.21 0.04 -0.19 -0.04 2.99 2.60 3dllR1 LYS 80 HE3 -0.31 0.10 -0.98 -0.04 2.99 1.76 3dllR1 VAL 81 H -0.09 0.32 0.19 -0.55 8.24 8.11 3dllR1 VAL 81 HA -0.17 0.24 1.17 -0.75 4.13 4.62 3dllR1 VAL 81 HB -0.07 -0.05 0.07 -0.04 2.12 2.02 3dllR1 VAL 81 HG13 -0.11 -0.02 -0.17 -0.04 0.97 0.64 3dllR1 VAL 81 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 3dllR1 ALA 82 H -0.40 0.15 0.12 -0.55 8.40 7.73 3dllR1 ALA 82 HA -0.06 -0.06 0.30 -0.75 4.34 3.76 3dllR1 ALA 82 HB3 -0.14 0.02 0.21 -0.04 1.41 1.46 3dllR1 LEU 83 H -0.13 -0.04 0.25 -0.55 8.37 7.91 3dllR1 LEU 83 HA -0.03 0.19 0.56 -0.75 4.35 4.32 3dllR1 LEU 83 HB2 0.01 0.21 -0.03 -0.04 1.64 1.78 3dllR1 LEU 83 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 3dllR1 LEU 83 HG 0.07 -0.16 -0.30 -0.04 1.64 1.21 3dllR1 LEU 83 HD13 0.09 0.01 -0.09 -0.04 0.93 0.91 3dllR1 LEU 83 HD23 0.09 -0.03 0.02 -0.04 0.89 0.93 3dllR1 VAL 84 H -0.01 0.31 0.29 -0.55 8.24 8.28 3dllR1 VAL 84 HA -0.02 0.20 0.61 -0.75 4.13 4.17 3dllR1 VAL 84 HB -0.02 -0.01 -0.17 -0.04 2.12 1.87 3dllR1 VAL 84 HG13 -0.01 0.06 -0.25 -0.04 0.97 0.73 3dllR1 VAL 84 HG23 -0.04 0.08 -0.61 -0.04 0.95 0.34 3dllR1 ASP 85 H -0.01 0.18 0.27 -0.55 8.40 8.29 3dllR1 ASP 85 HA -0.00 0.19 0.68 -0.75 4.63 4.74 3dllR1 ASP 85 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 3dllR1 ASP 85 HB3 0.00 0.07 -0.11 -0.04 2.70 2.62 3dllR1 PRO 86 HA -0.00 0.17 0.65 -0.51 4.44 4.74 3dllR1 PRO 86 HB2 -0.01 0.05 0.04 -0.04 2.28 2.33 3dllR1 PRO 86 HB3 -0.01 0.06 0.12 -0.04 2.02 2.16 3dllR1 PRO 86 HG2 -0.01 0.09 0.09 -0.04 2.03 2.15 3dllR1 PRO 86 HG3 -0.00 -0.00 0.01 -0.04 2.03 2.00 3dllR1 PRO 86 HD2 -0.01 0.33 0.33 -0.04 3.68 4.29 3dllR1 PRO 86 HD3 -0.01 0.16 0.26 -0.04 3.65 4.02 3dllR1 GLU 87 H -0.01 -0.05 -0.25 -0.55 8.60 7.75 3dllR1 GLU 87 HA -0.01 0.03 0.09 -0.75 4.29 3.66 3dllR1 GLU 87 HB2 -0.00 0.20 0.40 -0.04 2.09 2.64 3dllR1 GLU 87 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.06 3dllR1 GLU 87 HG2 -0.00 -0.05 -0.07 -0.04 2.34 2.18 3dllR1 GLU 87 HG3 -0.00 0.07 -0.42 -0.04 2.34 1.95 3dllR1 THR 88 H -0.01 0.05 0.10 -0.55 8.28 7.87 3dllR1 THR 88 HA -0.01 0.18 0.71 -0.75 4.39 4.52 3dllR1 THR 88 HB -0.01 -0.09 0.12 -0.04 4.32 4.29 3dllR1 THR 88 HG23 -0.01 0.02 -0.36 -0.04 1.22 0.84 3dllR1 GLY 89 H -0.02 0.06 0.10 -0.55 8.43 8.03 3dllR1 GLY 89 HA2 -0.04 0.17 0.29 -0.51 4.01 3.92 3dllR1 GLY 89 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.75 3dllR1 LYS 90 H -0.06 0.15 0.09 -0.55 8.42 8.06 3dllR1 LYS 90 HA -0.03 -0.10 0.44 -0.75 4.32 3.88 3dllR1 LYS 90 HB2 -0.02 -0.15 0.08 -0.04 1.87 1.74 3dllR1 LYS 90 HB3 -0.02 0.28 0.21 -0.04 1.79 2.22 3dllR1 LYS 90 HG2 -0.03 0.12 -0.12 -0.04 1.46 1.39 3dllR1 LYS 90 HG3 -0.03 0.20 -0.01 -0.04 1.46 1.58 3dllR1 LYS 90 HD2 -0.01 -0.17 0.01 -0.04 1.69 1.48 3dllR1 LYS 90 HD3 -0.01 -0.06 0.10 -0.04 1.68 1.66 3dllR1 LYS 90 HE2 -0.01 0.05 -0.44 -0.04 2.99 2.54 3dllR1 LYS 90 HE3 -0.01 0.10 -0.13 -0.04 2.99 2.91 3dllR1 ALA 91 H -0.03 0.02 0.11 -0.55 8.40 7.96 3dllR1 ALA 91 HA -0.05 0.11 0.44 -0.75 4.34 4.09 3dllR1 ALA 91 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.49 3dllR1 THR 92 H -0.01 0.22 0.17 -0.55 8.28 8.11 3dllR1 THR 92 HA -0.00 0.04 0.59 -0.75 4.39 4.26 3dllR1 THR 92 HB 0.01 -0.02 -0.11 -0.04 4.32 4.16 3dllR1 THR 92 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 3dllR1 ARG 93 H 0.00 0.54 0.27 -0.55 8.46 8.72 3dllR1 ARG 93 HA 0.00 0.23 1.22 -0.75 4.34 5.04 3dllR1 ARG 93 HB2 0.00 0.01 -0.05 -0.04 1.90 1.82 3dllR1 ARG 93 HB3 -0.00 -0.03 -0.10 -0.04 1.80 1.62 3dllR1 ARG 93 HG2 -0.00 -0.21 0.16 -0.04 1.67 1.58 3dllR1 ARG 93 HG3 0.00 -0.01 0.16 -0.04 1.67 1.79 3dllR1 ARG 93 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.17 3dllR1 ARG 93 HD3 -0.00 -0.02 -0.08 -0.04 3.22 3.08 3dllR1 VAL 94 H 0.00 0.34 0.21 -0.55 8.24 8.25 3dllR1 VAL 94 HA 0.00 0.09 0.48 -0.75 4.13 3.95 3dllR1 VAL 94 HB 0.00 -0.08 -0.03 -0.04 2.12 1.97 3dllR1 VAL 94 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 3dllR1 VAL 94 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 3dllR1 ARG 95 H 0.01 0.29 0.17 -0.55 8.46 8.37 3dllR1 ARG 95 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 3dllR1 ARG 95 HB2 0.01 -0.04 0.02 -0.04 1.90 1.84 3dllR1 ARG 95 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 3dllR1 ARG 95 HG2 0.01 -0.03 -0.09 -0.04 1.67 1.53 3dllR1 ARG 95 HG3 0.01 0.14 -0.29 -0.04 1.67 1.49 3dllR1 ARG 95 HD2 0.01 -0.24 -0.46 -0.04 3.22 2.49 3dllR1 ARG 95 HD3 0.01 -0.08 -0.07 -0.04 3.22 3.04 3dllR1 LYS 96 H 0.01 -0.15 0.26 -0.55 8.42 7.99 3dllR1 LYS 96 HA 0.00 0.16 0.56 -0.75 4.32 4.29 3dllR1 LYS 96 HB2 0.00 0.02 0.19 -0.04 1.87 2.05 3dllR1 LYS 96 HB3 0.00 -0.04 -0.39 -0.04 1.79 1.32 3dllR1 LYS 96 HG2 0.00 0.29 0.07 -0.04 1.46 1.79 3dllR1 LYS 96 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 3dllR1 LYS 96 HD2 0.00 -0.04 -0.21 -0.04 1.69 1.41 3dllR1 LYS 96 HD3 0.01 -0.18 -0.39 -0.04 1.68 1.08 3dllR1 LYS 96 HE2 0.00 0.51 -0.58 -0.04 2.99 2.89 3dllR1 LYS 96 HE3 0.00 -0.04 -0.12 -0.04 2.99 2.79 3dllR1 GLN 97 H 0.00 0.12 0.22 -0.55 8.47 8.27 3dllR1 GLN 97 HA 0.00 0.66 1.05 -0.75 4.36 5.31 3dllR1 GLN 97 HB2 0.00 -0.04 -0.12 -0.04 2.15 1.95 3dllR1 GLN 97 HB3 0.00 0.10 0.21 -0.04 2.02 2.30 3dllR1 GLN 97 HG2 0.00 -0.11 0.17 -0.04 2.40 2.42 3dllR1 GLN 97 HG3 0.00 0.04 -0.03 -0.04 2.39 2.37 3dllR1 GLN 97 HE21 0.00 -0.03 0.03 -0.04 6.97 6.94 3dllR1 GLN 97 HE22 0.00 -0.01 0.06 -0.04 7.69 7.70 3dllR1 ILE 98 H 0.00 0.32 0.01 -0.55 8.25 8.03 3dllR1 ILE 98 HA 0.00 0.16 0.49 -0.75 4.18 4.08 3dllR1 ILE 98 HB 0.00 -0.13 0.12 -0.04 1.89 1.84 3dllR1 ILE 98 HG12 0.01 0.03 0.00 -0.04 1.49 1.48 3dllR1 ILE 98 HG13 0.01 0.05 -0.05 -0.04 1.21 1.17 3dllR1 ILE 98 HG23 0.00 -0.15 0.13 -0.04 0.93 0.87 3dllR1 ILE 98 HD13 0.01 0.01 -0.11 -0.04 0.88 0.74 3dllR1 VAL 99 H 0.00 0.21 0.10 -0.55 8.24 8.01 3dllR1 VAL 99 HA 0.00 0.12 0.40 -0.75 4.13 3.90 3dllR1 VAL 99 HB 0.00 0.03 0.09 -0.04 2.12 2.20 3dllR1 VAL 99 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 3dllR1 VAL 99 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 3dllR1 ASP 100 H 0.00 -0.12 -0.63 -0.55 8.40 7.11 3dllR1 ASP 100 HA 0.00 0.11 0.46 -0.75 4.63 4.45 3dllR1 ASP 100 HB2 0.00 0.01 0.02 -0.04 2.71 2.71 3dllR1 ASP 100 HB3 0.00 -0.06 0.12 -0.04 2.70 2.73 3dllR1 GLY 101 H 0.00 0.43 -0.10 -0.55 8.43 8.22 3dllR1 GLY 101 HA2 0.00 0.10 0.45 -0.51 4.01 4.05 3dllR1 GLY 101 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 3dllR1 LYS 102 H 0.00 -0.02 -0.45 -0.55 8.42 7.40 3dllR1 LYS 102 HA 0.00 0.12 0.38 -0.75 4.32 4.07 3dllR1 LYS 102 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 3dllR1 LYS 102 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 3dllR1 LYS 102 HG2 0.00 0.01 0.14 -0.04 1.46 1.57 3dllR1 LYS 102 HG3 0.00 0.02 0.05 -0.04 1.46 1.50 3dllR1 LYS 102 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3dllR1 LYS 102 HD3 0.00 -0.01 0.03 -0.04 1.68 1.65 3dllR1 LYS 102 HE2 -0.00 0.00 0.02 -0.04 2.99 2.98 3dllR1 LYS 102 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3dllR1 LYS 103 H 0.00 0.46 -1.00 -0.55 8.42 7.33 3dllR1 LYS 103 HA 0.00 0.05 0.57 -0.75 4.32 4.19 3dllR1 LYS 103 HB2 0.00 -0.06 -0.01 -0.04 1.87 1.76 3dllR1 LYS 103 HB3 0.01 0.04 -0.04 -0.04 1.79 1.75 3dllR1 LYS 103 HG2 0.00 0.05 0.14 -0.04 1.46 1.61 3dllR1 LYS 103 HG3 0.00 0.02 -0.25 -0.04 1.46 1.18 3dllR1 LYS 103 HD2 0.00 -0.10 -0.04 -0.04 1.69 1.51 3dllR1 LYS 103 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3dllR1 LYS 103 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 3dllR1 LYS 103 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3dllR1 VAL 104 H 0.01 0.15 0.16 -0.55 8.24 8.01 3dllR1 VAL 104 HA 0.01 0.29 0.79 -0.75 4.13 4.46 3dllR1 VAL 104 HB 0.01 0.04 0.00 -0.04 2.12 2.13 3dllR1 VAL 104 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 3dllR1 VAL 104 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 3dllR1 ARG 105 H 0.01 -0.29 0.37 -0.55 8.46 8.00 3dllR1 ARG 105 HA 0.01 0.17 0.67 -0.75 4.34 4.43 3dllR1 ARG 105 HB2 0.01 -0.12 0.05 -0.04 1.90 1.80 3dllR1 ARG 105 HB3 0.01 0.08 0.04 -0.04 1.80 1.88 3dllR1 ARG 105 HG2 0.01 -0.00 -0.12 -0.04 1.67 1.51 3dllR1 ARG 105 HG3 0.01 0.00 -0.11 -0.04 1.67 1.53 3dllR1 ARG 105 HD2 0.01 0.04 0.06 -0.04 3.22 3.29 3dllR1 ARG 105 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 3dllR1 VAL 106 H 0.01 0.28 0.16 -0.55 8.24 8.14 3dllR1 VAL 106 HA 0.01 0.23 0.57 -0.75 4.13 4.19 3dllR1 VAL 106 HB 0.02 -0.02 -0.12 -0.04 2.12 1.96 3dllR1 VAL 106 HG13 0.03 0.06 -0.08 -0.04 0.97 0.94 3dllR1 VAL 106 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.71 3dllR1 ALA 107 H 0.01 0.25 0.15 -0.55 8.40 8.26 3dllR1 ALA 107 HA 0.01 -0.02 0.44 -0.75 4.34 4.01 3dllR1 ALA 107 HB3 0.00 0.06 -0.06 -0.04 1.41 1.38 3dllR1 VAL 108 H 0.00 0.00 -0.09 -0.55 8.24 7.61 3dllR1 VAL 108 HA -0.00 0.15 0.96 -0.75 4.13 4.48 3dllR1 VAL 108 HB -0.01 0.26 -0.06 -0.04 2.12 2.27 3dllR1 VAL 108 HG13 -0.01 0.01 0.06 -0.04 0.97 0.99 3dllR1 VAL 108 HG23 -0.01 -0.04 -0.02 -0.04 0.95 0.84 3dllR1 ALA 109 H -0.01 0.20 0.09 -0.55 8.40 8.14 3dllR1 ALA 109 HA -0.00 0.12 0.40 -0.75 4.34 4.10 3dllR1 ALA 109 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 3dllR1 SER 110 H -0.00 -0.22 -1.62 -0.55 8.46 6.07 3dllR1 SER 110 HA -0.00 0.19 0.50 -0.75 4.49 4.42 3dllR1 SER 110 HB2 -0.00 0.16 -0.05 -0.04 3.95 4.01 3dllR1 SER 110 HB3 -0.00 -0.11 -0.02 -0.04 3.93 3.76 3dllR1 GLY 111 H 0.00 0.10 0.05 -0.55 8.43 8.04 3dllR1 GLY 111 HA2 0.00 -0.06 0.41 -0.51 4.01 3.86 3dllR1 GLY 111 HA3 0.00 0.17 0.50 -0.51 4.01 4.17 3dllR1 LYS 112 H 0.00 0.09 0.17 -0.55 8.42 8.12 3dllR1 LYS 112 HA 0.01 0.22 0.97 -0.75 4.32 4.77 3dllR1 LYS 112 HB2 0.00 -0.06 0.03 -0.04 1.87 1.80 3dllR1 LYS 112 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 3dllR1 LYS 112 HG2 0.00 0.03 -0.05 -0.04 1.46 1.41 3dllR1 LYS 112 HG3 0.00 0.12 -0.00 -0.04 1.46 1.54 3dllR1 LYS 112 HD2 0.00 -0.43 -0.82 -0.04 1.69 0.39 3dllR1 LYS 112 HD3 0.00 -0.00 -0.14 -0.04 1.68 1.50 3dllR1 LYS 112 HE2 0.00 0.10 -0.07 -0.04 2.99 2.98 3dllR1 LYS 112 HE3 0.00 -0.02 -0.12 -0.04 2.99 2.81 3dllR1 THR 113 H 0.01 0.21 0.07 -0.55 8.28 8.02 3dllR1 THR 113 HA 0.02 0.25 0.69 -0.75 4.39 4.59 3dllR1 THR 113 HB 0.01 0.00 0.04 -0.04 4.32 4.34 3dllR1 THR 113 HG23 0.03 0.01 0.01 -0.04 1.22 1.23