============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 2 1.000 -164.337 -47.629 44.229 -99.200 -91.000 PHE 19 1.000 -176.776 -46.667 50.474 -99.200 -91.000 HIS 24 0.900 -185.235 -44.759 54.464 -99.200 -91.000 TYR 26 0.840 -181.097 -48.919 54.229 -99.200 -91.000 PHE 77 1.000 -167.292 -46.102 60.006 -99.200 -91.000 TYR 82 0.840 -172.624 -41.878 52.701 -99.200 -91.000 TYR 84 0.840 -166.254 -39.358 63.006 -99.200 -91.000 HIS 85 0.900 -170.306 -32.461 60.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d5dS1 LYS 11 HA -0.13 -0.12 0.23 -0.75 4.32 3.55 3d5dS1 LYS 11 HB2 -0.01 0.04 0.07 -0.04 1.87 1.92 3d5dS1 LYS 11 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 3d5dS1 LYS 11 HG2 -0.02 -0.14 -0.17 -0.04 1.46 1.10 3d5dS1 LYS 11 HG3 -0.04 0.00 0.03 -0.04 1.46 1.41 3d5dS1 LYS 11 HD2 0.00 0.01 -0.06 -0.04 1.69 1.61 3d5dS1 LYS 11 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.56 3d5dS1 LYS 11 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 3d5dS1 LYS 11 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 3d5dS1 PHE 12 H -0.31 -0.04 0.14 -0.55 8.34 7.58 3d5dS1 PHE 12 HA -0.03 0.01 0.28 -0.75 4.62 4.12 3d5dS1 PHE 12 HB2 -0.03 -0.12 0.23 -0.04 3.15 3.19 3d5dS1 PHE 12 HB3 -0.03 0.35 0.29 -0.04 3.06 3.62 3d5dS1 PHE 12 HD2 -0.02 0.06 -0.22 -0.04 7.28 7.07 3d5dS1 PHE 12 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.28 3d5dS1 PHE 12 HZ -0.01 0.02 -0.06 -0.04 7.32 7.23 3d5dS1 ARG 13 H -0.13 0.11 0.17 -0.55 8.46 8.06 3d5dS1 ARG 13 HA -0.12 0.14 0.40 -0.75 4.34 3.99 3d5dS1 ARG 13 HB2 -0.04 -0.08 0.18 -0.04 1.90 1.93 3d5dS1 ARG 13 HB3 -0.04 0.09 0.02 -0.04 1.80 1.83 3d5dS1 ARG 13 HG2 -0.13 0.07 0.07 -0.04 1.67 1.65 3d5dS1 ARG 13 HG3 -0.15 -0.09 0.14 -0.04 1.67 1.52 3d5dS1 ARG 13 HD2 -0.05 -0.01 0.05 -0.04 3.22 3.17 3d5dS1 ARG 13 HD3 -0.04 0.03 0.02 -0.04 3.22 3.19 3d5dS1 VAL 14 H 0.02 0.11 -0.05 -0.55 8.24 7.76 3d5dS1 VAL 14 HA 0.03 0.09 0.31 -0.75 4.13 3.80 3d5dS1 VAL 14 HB 0.05 -0.06 0.01 -0.04 2.12 2.09 3d5dS1 VAL 14 HG13 0.06 0.02 -0.01 -0.04 0.97 1.00 3d5dS1 VAL 14 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 3d5dS1 ARG 15 H 0.09 0.09 -0.45 -0.55 8.46 7.64 3d5dS1 ARG 15 HA 0.04 -0.03 0.35 -0.75 4.34 3.95 3d5dS1 ARG 15 HB2 0.21 0.21 0.14 -0.04 1.90 2.42 3d5dS1 ARG 15 HB3 0.04 -0.00 0.03 -0.04 1.80 1.83 3d5dS1 ARG 15 HG2 0.04 -0.17 0.05 -0.04 1.67 1.55 3d5dS1 ARG 15 HG3 0.15 -0.06 0.09 -0.04 1.67 1.81 3d5dS1 ARG 15 HD2 0.01 -0.01 0.06 -0.04 3.22 3.23 3d5dS1 ARG 15 HD3 -0.00 0.09 0.06 -0.04 3.22 3.32 3d5dS1 ASN 16 H 0.12 0.44 -0.02 -0.55 8.53 8.52 3d5dS1 ASN 16 HA 0.06 0.02 0.41 -0.75 4.76 4.50 3d5dS1 ASN 16 HB2 0.05 0.11 0.14 -0.04 2.88 3.13 3d5dS1 ASN 16 HB3 0.05 -0.01 0.04 -0.04 2.79 2.83 3d5dS1 ASN 16 HD21 0.33 -0.02 -0.04 -0.04 7.03 7.25 3d5dS1 ASN 16 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 3d5dS1 ARG 17 H 0.04 0.32 -0.30 -0.55 8.46 7.96 3d5dS1 ARG 17 HA 0.02 0.05 0.39 -0.75 4.34 4.05 3d5dS1 ARG 17 HB2 0.02 -0.06 0.07 -0.04 1.90 1.88 3d5dS1 ARG 17 HB3 0.03 0.19 0.25 -0.04 1.80 2.23 3d5dS1 ARG 17 HG2 0.03 0.00 -0.20 -0.04 1.67 1.46 3d5dS1 ARG 17 HG3 0.02 0.01 -0.10 -0.04 1.67 1.56 3d5dS1 ARG 17 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 3d5dS1 ARG 17 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 3d5dS1 ILE 18 H 0.03 0.38 0.04 -0.55 8.25 8.15 3d5dS1 ILE 18 HA 0.02 0.09 0.54 -0.75 4.18 4.07 3d5dS1 ILE 18 HB 0.02 0.01 -0.00 -0.04 1.89 1.88 3d5dS1 ILE 18 HG12 0.03 0.17 0.16 -0.04 1.49 1.80 3d5dS1 ILE 18 HG13 0.03 0.05 0.06 -0.04 1.21 1.30 3d5dS1 ILE 18 HG23 0.04 0.00 0.05 -0.04 0.93 0.98 3d5dS1 ILE 18 HD13 0.05 -0.08 0.05 -0.04 0.88 0.85 3d5dS1 LYS 19 H 0.02 0.30 -0.48 -0.55 8.42 7.71 3d5dS1 LYS 19 HA 0.01 -0.00 0.44 -0.75 4.32 4.01 3d5dS1 LYS 19 HB2 0.03 0.16 0.14 -0.04 1.87 2.15 3d5dS1 LYS 19 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 3d5dS1 LYS 19 HG2 0.00 -0.09 0.02 -0.04 1.46 1.35 3d5dS1 LYS 19 HG3 0.02 0.27 -0.02 -0.04 1.46 1.68 3d5dS1 LYS 19 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.57 3d5dS1 LYS 19 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 3d5dS1 LYS 19 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 3d5dS1 LYS 19 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 3d5dS1 ARG 20 H 0.02 0.33 -0.44 -0.55 8.46 7.81 3d5dS1 ARG 20 HA 0.01 0.16 0.79 -0.75 4.34 4.55 3d5dS1 ARG 20 HB2 0.01 0.10 0.07 -0.04 1.90 2.04 3d5dS1 ARG 20 HB3 0.01 -0.04 0.15 -0.04 1.80 1.88 3d5dS1 ARG 20 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 3d5dS1 ARG 20 HG3 0.02 0.04 -0.11 -0.04 1.67 1.57 3d5dS1 ARG 20 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3d5dS1 ARG 20 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3d5dS1 THR 21 H 0.01 0.25 -0.40 -0.55 8.28 7.60 3d5dS1 THR 21 HA 0.01 0.07 0.52 -0.75 4.39 4.23 3d5dS1 THR 21 HB 0.02 0.13 0.26 -0.04 4.32 4.68 3d5dS1 THR 21 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 3d5dS1 GLY 22 H 0.01 0.20 -0.04 -0.55 8.43 8.06 3d5dS1 GLY 22 HA2 0.01 0.17 0.57 -0.51 4.01 4.24 3d5dS1 GLY 22 HA3 0.01 -0.07 0.35 -0.51 4.01 3.79 3d5dS1 ARG 23 H 0.01 0.12 0.13 -0.55 8.46 8.18 3d5dS1 ARG 23 HA 0.01 0.20 0.94 -0.75 4.34 4.73 3d5dS1 ARG 23 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 3d5dS1 ARG 23 HB3 0.01 -0.05 0.15 -0.04 1.80 1.86 3d5dS1 ARG 23 HG2 0.00 0.08 -0.04 -0.04 1.67 1.67 3d5dS1 ARG 23 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.47 3d5dS1 ARG 23 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 3d5dS1 ARG 23 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 3d5dS1 LEU 24 H 0.00 0.06 0.17 -0.55 8.37 8.06 3d5dS1 LEU 24 HA 0.01 -0.02 0.24 -0.75 4.35 3.83 3d5dS1 LEU 24 HB2 0.02 0.15 -0.06 -0.04 1.64 1.70 3d5dS1 LEU 24 HB3 0.02 0.05 0.03 -0.04 1.64 1.70 3d5dS1 LEU 24 HG 0.01 -0.14 -0.09 -0.04 1.64 1.37 3d5dS1 LEU 24 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 3d5dS1 LEU 24 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 3d5dS1 ARG 25 H -0.00 0.18 0.14 -0.55 8.46 8.23 3d5dS1 ARG 25 HA -0.01 0.28 0.57 -0.75 4.34 4.44 3d5dS1 ARG 25 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.83 3d5dS1 ARG 25 HB3 -0.02 0.21 0.18 -0.04 1.80 2.12 3d5dS1 ARG 25 HG2 -0.06 -0.11 -0.26 -0.04 1.67 1.21 3d5dS1 ARG 25 HG3 -0.05 0.02 -0.14 -0.04 1.67 1.46 3d5dS1 ARG 25 HD2 -0.04 -0.08 -0.08 -0.04 3.22 2.97 3d5dS1 ARG 25 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.13 3d5dS1 LEU 26 H -0.08 0.14 0.05 -0.55 8.37 7.94 3d5dS1 LEU 26 HA -0.02 0.31 1.02 -0.75 4.35 4.90 3d5dS1 LEU 26 HB2 0.03 0.25 -0.11 -0.04 1.64 1.77 3d5dS1 LEU 26 HB3 -0.15 -0.31 0.26 -0.04 1.64 1.39 3d5dS1 LEU 26 HG 0.05 0.05 -0.15 -0.04 1.64 1.55 3d5dS1 LEU 26 HD13 0.23 -0.01 -0.12 -0.04 0.93 0.99 3d5dS1 LEU 26 HD23 0.02 0.03 -0.27 -0.04 0.89 0.63 3d5dS1 SER 27 H -0.04 0.21 0.01 -0.55 8.46 8.10 3d5dS1 SER 27 HA -0.08 0.01 0.45 -0.75 4.49 4.11 3d5dS1 SER 27 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 3d5dS1 SER 27 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.88 3d5dS1 VAL 28 H -0.09 0.41 0.23 -0.55 8.24 8.25 3d5dS1 VAL 28 HA 0.10 0.24 0.92 -0.75 4.13 4.64 3d5dS1 VAL 28 HB 0.05 0.10 0.26 -0.04 2.12 2.48 3d5dS1 VAL 28 HG13 0.16 -0.03 -0.02 -0.04 0.97 1.03 3d5dS1 VAL 28 HG23 -0.06 0.07 -0.01 -0.04 0.95 0.91 3d5dS1 PHE 29 H 0.29 0.20 -0.18 -0.55 8.34 8.10 3d5dS1 PHE 29 HA 0.34 0.12 0.67 -0.75 4.62 4.99 3d5dS1 PHE 29 HB2 0.05 -0.01 -0.01 -0.04 3.15 3.14 3d5dS1 PHE 29 HB3 0.07 -0.03 0.05 -0.04 3.06 3.11 3d5dS1 PHE 29 HD2 0.05 -0.05 -0.15 -0.04 7.28 7.10 3d5dS1 PHE 29 HE2 0.00 -0.03 -0.11 -0.04 7.38 7.20 3d5dS1 PHE 29 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 3d5dS1 ARG 30 H -0.22 0.28 0.21 -0.55 8.46 8.17 3d5dS1 ARG 30 HA -0.02 -0.08 0.98 -0.75 4.34 4.46 3d5dS1 ARG 30 HB2 -0.18 0.15 0.18 -0.04 1.90 2.00 3d5dS1 ARG 30 HB3 -0.15 0.01 -0.09 -0.04 1.80 1.53 3d5dS1 ARG 30 HG2 -0.66 -0.11 0.06 -0.04 1.67 0.92 3d5dS1 ARG 30 HG3 -1.16 0.03 0.20 -0.04 1.67 0.69 3d5dS1 ARG 30 HD2 -0.33 0.14 -0.38 -0.04 3.22 2.61 3d5dS1 ARG 30 HD3 -0.28 -0.06 -0.03 -0.04 3.22 2.81 3d5dS1 SER 31 H 0.05 0.07 -0.04 -0.55 8.46 7.99 3d5dS1 SER 31 HA -0.10 0.23 0.68 -0.75 4.49 4.54 3d5dS1 SER 31 HB2 0.22 0.09 0.06 -0.04 3.95 4.29 3d5dS1 SER 31 HB3 0.18 -0.32 0.17 -0.04 3.93 3.91 3d5dS1 LEU 32 H 0.03 0.17 0.18 -0.55 8.37 8.21 3d5dS1 LEU 32 HA -0.02 0.16 0.48 -0.75 4.35 4.22 3d5dS1 LEU 32 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 3d5dS1 LEU 32 HB3 0.02 0.04 0.14 -0.04 1.64 1.81 3d5dS1 LEU 32 HG 0.02 -0.04 0.10 -0.04 1.64 1.68 3d5dS1 LEU 32 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 3d5dS1 LEU 32 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 3d5dS1 LYS 33 H 0.18 -0.28 -0.30 -0.55 8.42 7.47 3d5dS1 LYS 33 HA 0.00 0.17 0.68 -0.75 4.32 4.41 3d5dS1 LYS 33 HB2 0.08 0.05 -0.21 -0.04 1.87 1.74 3d5dS1 LYS 33 HB3 0.19 -0.02 -0.05 -0.04 1.79 1.87 3d5dS1 LYS 33 HG2 -0.05 -0.02 0.14 -0.04 1.46 1.49 3d5dS1 LYS 33 HG3 -0.01 0.05 0.02 -0.04 1.46 1.47 3d5dS1 LYS 33 HD2 -0.22 0.04 -0.04 -0.04 1.69 1.43 3d5dS1 LYS 33 HD3 -0.30 -0.07 0.01 -0.04 1.68 1.28 3d5dS1 LYS 33 HE2 -0.16 0.07 0.04 -0.04 2.99 2.90 3d5dS1 LYS 33 HE3 -0.10 -0.11 0.04 -0.04 2.99 2.78 3d5dS1 HIS 34 H 0.23 -0.19 -0.03 -0.55 8.41 7.88 3d5dS1 HIS 34 HA -0.12 0.20 0.90 -0.75 4.63 4.85 3d5dS1 HIS 34 HB2 0.05 -0.02 0.04 -0.04 3.26 3.28 3d5dS1 HIS 34 HB3 -0.39 -0.13 0.10 -0.04 3.20 2.74 3d5dS1 HIS 34 HD2 0.02 -0.28 -0.12 -0.04 6.97 6.54 3d5dS1 HIS 34 HE1 0.04 0.14 -0.12 -0.04 7.75 7.77 3d5dS1 ILE 35 H -0.20 0.00 0.07 -0.55 8.25 7.57 3d5dS1 ILE 35 HA 0.01 0.11 0.72 -0.75 4.18 4.26 3d5dS1 ILE 35 HB -0.05 0.06 -0.08 -0.04 1.89 1.77 3d5dS1 ILE 35 HG12 0.00 -0.05 -0.15 -0.04 1.49 1.25 3d5dS1 ILE 35 HG13 0.02 0.06 -0.34 -0.04 1.21 0.91 3d5dS1 ILE 35 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.71 3d5dS1 ILE 35 HD13 0.04 0.05 -0.25 -0.04 0.88 0.68 3d5dS1 TYR 36 H 0.40 0.33 0.20 -0.55 8.29 8.67 3d5dS1 TYR 36 HA 0.09 -0.01 0.63 -0.75 4.56 4.51 3d5dS1 TYR 36 HB2 0.23 0.10 0.06 -0.04 3.06 3.41 3d5dS1 TYR 36 HB3 0.11 0.03 -0.05 -0.04 2.98 3.02 3d5dS1 TYR 36 HD2 0.19 0.12 -0.05 -0.04 7.15 7.37 3d5dS1 TYR 36 HE2 0.11 0.02 -0.06 -0.04 6.85 6.89 3d5dS1 ALA 37 H 0.14 0.36 0.01 -0.55 8.40 8.37 3d5dS1 ALA 37 HA 0.11 0.22 0.91 -0.75 4.34 4.83 3d5dS1 ALA 37 HB3 0.08 0.03 -0.03 -0.04 1.41 1.45 3d5dS1 GLN 38 H 0.07 0.58 0.14 -0.55 8.47 8.71 3d5dS1 GLN 38 HA 0.04 0.21 1.03 -0.75 4.36 4.90 3d5dS1 GLN 38 HB2 0.02 -0.05 -0.00 -0.04 2.15 2.08 3d5dS1 GLN 38 HB3 0.02 -0.02 -0.10 -0.04 2.02 1.88 3d5dS1 GLN 38 HG2 0.02 0.01 -0.15 -0.04 2.40 2.24 3d5dS1 GLN 38 HG3 0.08 -0.01 -0.49 -0.04 2.39 1.93 3d5dS1 GLN 38 HE21 0.18 -0.00 -0.14 -0.04 6.97 6.97 3d5dS1 GLN 38 HE22 0.15 -0.06 -0.22 -0.04 7.69 7.53 3d5dS1 ILE 39 H 0.02 0.30 -0.02 -0.55 8.25 8.00 3d5dS1 ILE 39 HA 0.01 0.40 1.01 -0.75 4.18 4.85 3d5dS1 ILE 39 HB 0.02 -0.44 0.32 -0.04 1.89 1.75 3d5dS1 ILE 39 HG12 0.03 0.14 -0.03 -0.04 1.49 1.58 3d5dS1 ILE 39 HG13 0.03 -0.02 0.03 -0.04 1.21 1.21 3d5dS1 ILE 39 HG23 0.02 0.03 -0.10 -0.04 0.93 0.84 3d5dS1 ILE 39 HD13 0.04 0.03 -0.14 -0.04 0.88 0.76 3d5dS1 ILE 40 H -0.01 0.35 0.04 -0.55 8.25 8.08 3d5dS1 ILE 40 HA -0.01 0.26 0.94 -0.75 4.18 4.62 3d5dS1 ILE 40 HB -0.02 -0.05 -0.01 -0.04 1.89 1.77 3d5dS1 ILE 40 HG12 -0.01 -0.01 -0.31 -0.04 1.49 1.12 3d5dS1 ILE 40 HG13 -0.01 -0.04 -0.31 -0.04 1.21 0.81 3d5dS1 ILE 40 HG23 -0.02 -0.00 -0.36 -0.04 0.93 0.51 3d5dS1 ILE 40 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.67 3d5dS1 ASP 41 H -0.01 0.57 0.33 -0.55 8.40 8.75 3d5dS1 ASP 41 HA -0.00 -0.09 0.95 -0.75 4.63 4.73 3d5dS1 ASP 41 HB2 0.00 0.00 0.16 -0.04 2.71 2.83 3d5dS1 ASP 41 HB3 -0.00 0.05 0.21 -0.04 2.70 2.92 3d5dS1 ASP 42 H -0.01 0.12 0.18 -0.55 8.40 8.15 3d5dS1 ASP 42 HA -0.01 -0.01 0.49 -0.75 4.63 4.34 3d5dS1 ASP 42 HB2 -0.00 0.16 0.11 -0.04 2.71 2.94 3d5dS1 ASP 42 HB3 -0.01 -0.06 0.19 -0.04 2.70 2.78 3d5dS1 GLU 43 H -0.01 0.13 0.16 -0.55 8.60 8.33 3d5dS1 GLU 43 HA -0.01 0.03 0.33 -0.75 4.29 3.89 3d5dS1 GLU 43 HB2 -0.00 -0.01 -0.20 -0.04 2.09 1.84 3d5dS1 GLU 43 HB3 -0.00 0.20 0.20 -0.04 1.99 2.35 3d5dS1 GLU 43 HG2 -0.00 0.00 0.20 -0.04 2.34 2.50 3d5dS1 GLU 43 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.36 3d5dS1 LYS 44 H -0.01 -0.10 -0.20 -0.55 8.42 7.55 3d5dS1 LYS 44 HA -0.01 0.08 0.40 -0.75 4.32 4.03 3d5dS1 LYS 44 HB2 -0.01 -0.02 -0.05 -0.04 1.87 1.75 3d5dS1 LYS 44 HB3 -0.01 0.21 -0.00 -0.04 1.79 1.96 3d5dS1 LYS 44 HG2 -0.01 0.11 -0.41 -0.04 1.46 1.11 3d5dS1 LYS 44 HG3 -0.01 -0.11 -0.08 -0.04 1.46 1.22 3d5dS1 LYS 44 HD2 -0.00 0.06 -0.12 -0.04 1.69 1.58 3d5dS1 LYS 44 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.51 3d5dS1 LYS 44 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 3d5dS1 LYS 44 HE3 -0.00 -0.04 -0.09 -0.04 2.99 2.82 3d5dS1 GLY 45 H -0.01 0.31 0.13 -0.55 8.43 8.31 3d5dS1 GLY 45 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.73 3d5dS1 GLY 45 HA3 -0.02 0.13 0.59 -0.51 4.01 4.20 3d5dS1 VAL 46 H -0.01 0.30 0.17 -0.55 8.24 8.15 3d5dS1 VAL 46 HA -0.01 0.16 0.81 -0.75 4.13 4.33 3d5dS1 VAL 46 HB -0.01 -0.05 -0.01 -0.04 2.12 2.02 3d5dS1 VAL 46 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 3d5dS1 VAL 46 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 3d5dS1 THR 47 H -0.01 0.18 0.12 -0.55 8.28 8.03 3d5dS1 THR 47 HA -0.00 0.19 0.81 -0.75 4.39 4.62 3d5dS1 THR 47 HB -0.00 0.05 -0.04 -0.04 4.32 4.29 3d5dS1 THR 47 HG23 0.01 -0.02 -0.38 -0.04 1.22 0.78 3d5dS1 LEU 48 H 0.01 0.69 0.27 -0.55 8.37 8.79 3d5dS1 LEU 48 HA 0.01 0.19 0.85 -0.75 4.35 4.64 3d5dS1 LEU 48 HB2 0.01 -0.10 0.28 -0.04 1.64 1.79 3d5dS1 LEU 48 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 3d5dS1 LEU 48 HG 0.00 0.03 -0.04 -0.04 1.64 1.59 3d5dS1 LEU 48 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 3d5dS1 LEU 48 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 3d5dS1 VAL 49 H 0.02 0.15 0.17 -0.55 8.24 8.02 3d5dS1 VAL 49 HA 0.02 0.21 0.80 -0.75 4.13 4.40 3d5dS1 VAL 49 HB 0.02 -0.03 0.19 -0.04 2.12 2.26 3d5dS1 VAL 49 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 3d5dS1 VAL 49 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 3d5dS1 SER 50 H 0.03 0.32 0.03 -0.55 8.46 8.29 3d5dS1 SER 50 HA 0.05 0.23 1.01 -0.75 4.49 5.02 3d5dS1 SER 50 HB2 0.05 -0.03 -0.01 -0.04 3.95 3.93 3d5dS1 SER 50 HB3 0.03 -0.07 -0.07 -0.04 3.93 3.78 3d5dS1 ALA 51 H 0.05 0.56 0.13 -0.55 8.40 8.59 3d5dS1 ALA 51 HA 0.04 0.09 0.86 -0.75 4.34 4.58 3d5dS1 ALA 51 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 3d5dS1 SER 52 H 0.05 0.22 0.06 -0.55 8.46 8.24 3d5dS1 SER 52 HA 0.08 -0.05 0.43 -0.75 4.49 4.20 3d5dS1 SER 52 HB2 0.05 0.13 -0.19 -0.04 3.95 3.90 3d5dS1 SER 52 HB3 0.02 -0.32 -0.08 -0.04 3.93 3.51 3d5dS1 SER 53 H -0.28 -0.09 -0.08 -0.55 8.46 7.46 3d5dS1 SER 53 HA -0.08 0.30 0.87 -0.75 4.49 4.83 3d5dS1 SER 53 HB2 -0.13 0.69 0.03 -0.04 3.95 4.50 3d5dS1 SER 53 HB3 -0.27 -0.50 0.18 -0.04 3.93 3.30 3d5dS1 LEU 54 H -0.22 0.03 0.15 -0.55 8.37 7.78 3d5dS1 LEU 54 HA -0.14 0.27 0.43 -0.75 4.35 4.15 3d5dS1 LEU 54 HB2 -0.76 -0.16 0.06 -0.04 1.64 0.74 3d5dS1 LEU 54 HB3 -0.49 0.09 0.06 -0.04 1.64 1.25 3d5dS1 LEU 54 HG -0.66 0.05 -0.04 -0.04 1.64 0.95 3d5dS1 LEU 54 HD13 -0.18 0.03 0.05 -0.04 0.93 0.78 3d5dS1 LEU 54 HD23 -0.22 -0.10 0.12 -0.04 0.89 0.65 3d5dS1 ALA 55 H -0.11 -0.20 -0.57 -0.55 8.40 6.98 3d5dS1 ALA 55 HA 0.09 0.28 0.72 -0.75 4.34 4.68 3d5dS1 ALA 55 HB3 0.23 -0.01 0.05 -0.04 1.41 1.64 3d5dS1 LEU 56 H -0.02 0.24 -0.58 -0.55 8.37 7.46 3d5dS1 LEU 56 HA 0.02 0.20 0.80 -0.75 4.35 4.61 3d5dS1 LEU 56 HB2 0.01 -0.16 -0.33 -0.04 1.64 1.11 3d5dS1 LEU 56 HB3 -0.02 0.05 -0.00 -0.04 1.64 1.63 3d5dS1 LEU 56 HG 0.00 -0.02 -0.20 -0.04 1.64 1.39 3d5dS1 LEU 56 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 3d5dS1 LEU 56 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 3d5dS1 LYS 57 H -0.02 0.06 0.16 -0.55 8.42 8.06 3d5dS1 LYS 57 HA -0.01 0.14 0.61 -0.75 4.32 4.31 3d5dS1 LYS 57 HB2 -0.00 0.16 -0.21 -0.04 1.87 1.78 3d5dS1 LYS 57 HB3 -0.01 -0.07 -0.10 -0.04 1.79 1.57 3d5dS1 LYS 57 HG2 -0.01 -0.01 -0.22 -0.04 1.46 1.18 3d5dS1 LYS 57 HG3 -0.00 0.02 0.01 -0.04 1.46 1.44 3d5dS1 LYS 57 HD2 -0.01 -0.05 -0.13 -0.04 1.69 1.46 3d5dS1 LYS 57 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.55 3d5dS1 LYS 57 HE2 0.00 0.02 -0.05 -0.04 2.99 2.93 3d5dS1 LYS 57 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.84 3d5dS1 LEU 58 H -0.03 -0.04 0.13 -0.55 8.37 7.89 3d5dS1 LEU 58 HA -0.03 0.04 0.17 -0.75 4.35 3.78 3d5dS1 LEU 58 HB2 -0.05 -0.01 0.01 -0.04 1.64 1.55 3d5dS1 LEU 58 HB3 -0.04 -0.11 0.03 -0.04 1.64 1.48 3d5dS1 LEU 58 HG -0.02 0.01 0.02 -0.04 1.64 1.60 3d5dS1 LEU 58 HD13 -0.02 0.01 0.01 -0.04 0.93 0.90 3d5dS1 LEU 58 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 3d5dS1 LYS 59 H -0.03 0.01 0.07 -0.55 8.42 7.91 3d5dS1 LYS 59 HA -0.03 0.21 0.34 -0.75 4.32 4.08 3d5dS1 LYS 59 HB2 -0.03 -0.12 0.19 -0.04 1.87 1.86 3d5dS1 LYS 59 HB3 -0.02 0.09 0.11 -0.04 1.79 1.92 3d5dS1 LYS 59 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 3d5dS1 LYS 59 HG3 -0.04 -0.12 -0.14 -0.04 1.46 1.12 3d5dS1 LYS 59 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.59 3d5dS1 LYS 59 HD3 -0.02 0.08 -0.01 -0.04 1.68 1.69 3d5dS1 LYS 59 HE2 -0.02 0.04 -0.08 -0.04 2.99 2.89 3d5dS1 LYS 59 HE3 -0.03 -0.12 -0.09 -0.04 2.99 2.70 3d5dS1 GLY 60 H -0.04 0.15 0.02 -0.55 8.43 8.02 3d5dS1 GLY 60 HA2 -0.07 0.20 0.84 -0.51 4.01 4.47 3d5dS1 GLY 60 HA3 -0.05 0.08 0.36 -0.51 4.01 3.90 3d5dS1 ASN 61 H -0.06 0.17 -0.23 -0.55 8.53 7.87 3d5dS1 ASN 61 HA -0.04 0.20 0.60 -0.75 4.76 4.76 3d5dS1 ASN 61 HB2 -0.03 0.16 -0.15 -0.04 2.88 2.82 3d5dS1 ASN 61 HB3 -0.04 -0.08 0.09 -0.04 2.79 2.72 3d5dS1 ASN 61 HD21 -0.03 0.06 0.04 -0.04 7.03 7.06 3d5dS1 ASN 61 HD22 -0.03 0.06 0.03 -0.04 7.74 7.76 3d5dS1 LYS 62 H -0.06 0.28 0.00 -0.55 8.42 8.10 3d5dS1 LYS 62 HA -0.07 0.07 0.24 -0.75 4.32 3.81 3d5dS1 LYS 62 HB2 -0.06 0.02 -0.06 -0.04 1.87 1.72 3d5dS1 LYS 62 HB3 -0.06 0.14 0.02 -0.04 1.79 1.85 3d5dS1 LYS 62 HG2 -0.05 -0.04 0.08 -0.04 1.46 1.42 3d5dS1 LYS 62 HG3 -0.05 -0.12 0.03 -0.04 1.46 1.29 3d5dS1 LYS 62 HD2 -0.04 0.03 0.04 -0.04 1.69 1.68 3d5dS1 LYS 62 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 3d5dS1 LYS 62 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 3d5dS1 LYS 62 HE3 -0.04 -0.02 0.07 -0.04 2.99 2.96 3d5dS1 THR 63 H -0.05 0.11 -0.12 -0.55 8.28 7.67 3d5dS1 THR 63 HA -0.05 0.05 0.44 -0.75 4.39 4.07 3d5dS1 THR 63 HB -0.06 0.08 -0.02 -0.04 4.32 4.29 3d5dS1 THR 63 HG23 -0.08 0.02 -0.03 -0.04 1.22 1.08 3d5dS1 GLU 64 H -0.04 0.11 0.03 -0.55 8.60 8.16 3d5dS1 GLU 64 HA -0.03 0.07 0.45 -0.75 4.29 4.03 3d5dS1 GLU 64 HB2 -0.03 0.01 0.16 -0.04 2.09 2.18 3d5dS1 GLU 64 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.90 3d5dS1 GLU 64 HG2 -0.02 0.04 0.04 -0.04 2.34 2.35 3d5dS1 GLU 64 HG3 -0.02 0.03 0.07 -0.04 2.34 2.37 3d5dS1 VAL 65 H -0.04 0.74 -0.27 -0.55 8.24 8.12 3d5dS1 VAL 65 HA -0.03 -0.01 0.36 -0.75 4.13 3.69 3d5dS1 VAL 65 HB -0.06 0.14 -0.19 -0.04 2.12 1.97 3d5dS1 VAL 65 HG13 -0.06 0.00 -0.21 -0.04 0.97 0.66 3d5dS1 VAL 65 HG23 -0.06 0.03 -0.27 -0.04 0.95 0.61 3d5dS1 ALA 66 H -0.04 0.59 -0.20 -0.55 8.40 8.21 3d5dS1 ALA 66 HA -0.01 0.01 0.32 -0.75 4.34 3.90 3d5dS1 ALA 66 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 3d5dS1 ARG 67 H -0.02 0.34 -0.38 -0.55 8.46 7.85 3d5dS1 ARG 67 HA 0.00 0.13 0.50 -0.75 4.34 4.22 3d5dS1 ARG 67 HB2 -0.01 0.08 0.20 -0.04 1.90 2.13 3d5dS1 ARG 67 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 3d5dS1 ARG 67 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.61 3d5dS1 ARG 67 HG3 -0.02 0.18 0.18 -0.04 1.67 1.97 3d5dS1 ARG 67 HD2 -0.02 -0.00 0.08 -0.04 3.22 3.24 3d5dS1 ARG 67 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 3d5dS1 GLN 68 H -0.01 0.46 0.07 -0.55 8.47 8.45 3d5dS1 GLN 68 HA -0.00 0.04 0.36 -0.75 4.36 4.00 3d5dS1 GLN 68 HB2 -0.02 0.02 0.13 -0.04 2.15 2.24 3d5dS1 GLN 68 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 3d5dS1 GLN 68 HG2 -0.01 0.02 0.04 -0.04 2.40 2.40 3d5dS1 GLN 68 HG3 -0.01 0.11 0.08 -0.04 2.39 2.52 3d5dS1 GLN 68 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 3d5dS1 GLN 68 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 3d5dS1 VAL 69 H -0.01 0.61 -0.29 -0.55 8.24 8.00 3d5dS1 VAL 69 HA 0.00 0.04 0.58 -0.75 4.13 4.00 3d5dS1 VAL 69 HB -0.02 -0.08 0.05 -0.04 2.12 2.03 3d5dS1 VAL 69 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 3d5dS1 VAL 69 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 3d5dS1 GLY 70 H 0.02 0.41 -0.26 -0.55 8.43 8.06 3d5dS1 GLY 70 HA2 0.05 -0.01 0.49 -0.51 4.01 4.03 3d5dS1 GLY 70 HA3 0.03 0.18 0.39 -0.51 4.01 4.11 3d5dS1 ARG 71 H 0.01 0.48 -0.18 -0.55 8.46 8.22 3d5dS1 ARG 71 HA 0.02 0.07 0.47 -0.75 4.34 4.14 3d5dS1 ARG 71 HB2 0.01 0.10 0.06 -0.04 1.90 2.03 3d5dS1 ARG 71 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 3d5dS1 ARG 71 HG2 0.01 0.07 -0.02 -0.04 1.67 1.69 3d5dS1 ARG 71 HG3 0.01 0.24 -0.01 -0.04 1.67 1.86 3d5dS1 ARG 71 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 3d5dS1 ARG 71 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 3d5dS1 ALA 72 H 0.01 0.33 -0.34 -0.55 8.40 7.86 3d5dS1 ALA 72 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 3d5dS1 ALA 72 HB3 0.01 0.07 0.15 -0.04 1.41 1.59 3d5dS1 LEU 73 H 0.03 0.50 -0.27 -0.55 8.37 8.08 3d5dS1 LEU 73 HA 0.03 -0.04 0.41 -0.75 4.35 3.99 3d5dS1 LEU 73 HB2 0.04 0.29 0.16 -0.04 1.64 2.09 3d5dS1 LEU 73 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.55 3d5dS1 LEU 73 HG 0.04 0.20 0.09 -0.04 1.64 1.94 3d5dS1 LEU 73 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 3d5dS1 LEU 73 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.80 3d5dS1 ALA 74 H 0.02 0.34 -0.22 -0.55 8.40 8.00 3d5dS1 ALA 74 HA 0.02 0.03 0.36 -0.75 4.34 4.00 3d5dS1 ALA 74 HB3 0.02 0.08 0.19 -0.04 1.41 1.66 3d5dS1 GLU 75 H 0.01 0.53 -0.04 -0.55 8.60 8.56 3d5dS1 GLU 75 HA 0.01 0.03 0.35 -0.75 4.29 3.92 3d5dS1 GLU 75 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3d5dS1 GLU 75 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 3d5dS1 GLU 75 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 3d5dS1 GLU 75 HG3 0.01 0.21 0.07 -0.04 2.34 2.59 3d5dS1 LYS 76 H 0.02 0.43 -0.20 -0.55 8.42 8.11 3d5dS1 LYS 76 HA 0.01 0.04 0.51 -0.75 4.32 4.12 3d5dS1 LYS 76 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 3d5dS1 LYS 76 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 3d5dS1 LYS 76 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 3d5dS1 LYS 76 HG3 0.01 0.18 0.11 -0.04 1.46 1.72 3d5dS1 LYS 76 HD2 0.02 -0.02 -0.13 -0.04 1.69 1.52 3d5dS1 LYS 76 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 3d5dS1 LYS 76 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3d5dS1 LYS 76 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 3d5dS1 ALA 77 H 0.02 0.73 -0.06 -0.55 8.40 8.54 3d5dS1 ALA 77 HA 0.02 -0.09 0.46 -0.75 4.34 3.98 3d5dS1 ALA 77 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 3d5dS1 LEU 78 H 0.01 0.68 0.13 -0.55 8.37 8.65 3d5dS1 LEU 78 HA 0.01 0.09 0.37 -0.75 4.35 4.07 3d5dS1 LEU 78 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 3d5dS1 LEU 78 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 3d5dS1 LEU 78 HG 0.01 0.09 0.12 -0.04 1.64 1.83 3d5dS1 LEU 78 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 3d5dS1 LEU 78 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 3d5dS1 ALA 79 H 0.01 0.26 -0.61 -0.55 8.40 7.51 3d5dS1 ALA 79 HA 0.01 0.01 0.42 -0.75 4.34 4.03 3d5dS1 ALA 79 HB3 0.01 0.07 0.15 -0.04 1.41 1.60 3d5dS1 LEU 80 H 0.01 0.44 0.03 -0.55 8.37 8.30 3d5dS1 LEU 80 HA 0.01 0.03 0.43 -0.75 4.35 4.06 3d5dS1 LEU 80 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 3d5dS1 LEU 80 HB3 0.01 -0.06 0.14 -0.04 1.64 1.68 3d5dS1 LEU 80 HG 0.01 0.23 0.16 -0.04 1.64 2.00 3d5dS1 LEU 80 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 3d5dS1 LEU 80 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3d5dS1 GLY 81 H 0.01 0.24 -0.85 -0.55 8.43 7.28 3d5dS1 GLY 81 HA2 0.01 0.10 0.23 -0.51 4.01 3.84 3d5dS1 GLY 81 HA3 0.01 0.05 0.60 -0.51 4.01 4.15 3d5dS1 ILE 82 H 0.01 0.46 -0.04 -0.55 8.25 8.13 3d5dS1 ILE 82 HA 0.01 0.01 0.54 -0.75 4.18 3.99 3d5dS1 ILE 82 HB 0.02 -0.00 0.02 -0.04 1.89 1.89 3d5dS1 ILE 82 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 3d5dS1 ILE 82 HG13 0.01 -0.07 -0.01 -0.04 1.21 1.10 3d5dS1 ILE 82 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 3d5dS1 ILE 82 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 3d5dS1 LYS 83 H 0.01 -0.13 0.18 -0.55 8.42 7.94 3d5dS1 LYS 83 HA 0.02 0.20 0.60 -0.75 4.32 4.38 3d5dS1 LYS 83 HB2 0.01 0.11 -0.34 -0.04 1.87 1.60 3d5dS1 LYS 83 HB3 0.01 -0.04 -0.07 -0.04 1.79 1.64 3d5dS1 LYS 83 HG2 0.01 -0.06 0.08 -0.04 1.46 1.46 3d5dS1 LYS 83 HG3 0.01 0.08 0.03 -0.04 1.46 1.54 3d5dS1 LYS 83 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3d5dS1 LYS 83 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 3d5dS1 LYS 83 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.84 3d5dS1 LYS 83 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 3d5dS1 GLN 84 H 0.02 -0.06 0.14 -0.55 8.47 8.01 3d5dS1 GLN 84 HA 0.02 0.05 0.50 -0.75 4.36 4.17 3d5dS1 GLN 84 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 3d5dS1 GLN 84 HB3 0.02 -0.02 0.16 -0.04 2.02 2.13 3d5dS1 GLN 84 HG2 0.02 -0.09 0.01 -0.04 2.40 2.30 3d5dS1 GLN 84 HG3 0.02 -0.03 -0.14 -0.04 2.39 2.21 3d5dS1 GLN 84 HE21 0.02 0.02 -0.06 -0.04 6.97 6.91 3d5dS1 GLN 84 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 3d5dS1 VAL 85 H 0.03 0.15 0.21 -0.55 8.24 8.08 3d5dS1 VAL 85 HA 0.06 0.14 0.20 -0.75 4.13 3.77 3d5dS1 VAL 85 HB 0.03 -0.07 0.17 -0.04 2.12 2.21 3d5dS1 VAL 85 HG13 0.07 -0.01 0.01 -0.04 0.97 0.99 3d5dS1 VAL 85 HG23 0.02 0.02 0.10 -0.04 0.95 1.05 3d5dS1 ALA 86 H 0.04 0.43 -0.53 -0.55 8.40 7.80 3d5dS1 ALA 86 HA 0.07 -0.08 0.45 -0.75 4.34 4.02 3d5dS1 ALA 86 HB3 0.03 0.12 0.06 -0.04 1.41 1.58 3d5dS1 PHE 87 H 0.19 0.12 0.33 -0.55 8.34 8.43 3d5dS1 PHE 87 HA 0.02 0.10 0.48 -0.75 4.62 4.47 3d5dS1 PHE 87 HB2 -0.00 0.15 0.10 -0.04 3.15 3.37 3d5dS1 PHE 87 HB3 -0.01 -0.06 0.12 -0.04 3.06 3.07 3d5dS1 PHE 87 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 3d5dS1 PHE 87 HE2 0.07 -0.07 -0.04 -0.04 7.38 7.30 3d5dS1 PHE 87 HZ 0.12 0.02 -0.03 -0.04 7.32 7.38 3d5dS1 ASP 88 H -0.97 0.46 0.15 -0.55 8.40 7.49 3d5dS1 ASP 88 HA -0.16 0.12 0.88 -0.75 4.63 4.73 3d5dS1 ASP 88 HB2 -0.13 -0.02 -0.23 -0.04 2.71 2.28 3d5dS1 ASP 88 HB3 -0.24 0.24 -0.62 -0.04 2.70 2.03 3d5dS1 ARG 89 H 0.01 0.18 -0.02 -0.55 8.46 8.08 3d5dS1 ARG 89 HA 0.31 0.08 0.33 -0.75 4.34 4.31 3d5dS1 ARG 89 HB2 0.12 -0.12 0.05 -0.04 1.90 1.91 3d5dS1 ARG 89 HB3 0.21 0.12 -0.02 -0.04 1.80 2.06 3d5dS1 ARG 89 HG2 0.41 0.01 0.03 -0.04 1.67 2.08 3d5dS1 ARG 89 HG3 0.43 0.01 0.01 -0.04 1.67 2.08 3d5dS1 ARG 89 HD2 0.13 0.04 0.02 -0.04 3.22 3.36 3d5dS1 ARG 89 HD3 0.13 -0.03 0.01 -0.04 3.22 3.29 3d5dS1 GLY 90 H -0.02 -0.05 -0.31 -0.55 8.43 7.51 3d5dS1 GLY 90 HA2 -0.05 -0.01 0.29 -0.51 4.01 3.74 3d5dS1 GLY 90 HA3 -0.05 0.10 0.31 -0.51 4.01 3.87 3d5dS1 PRO 91 HA -0.02 -0.07 0.13 -0.51 4.44 3.97 3d5dS1 PRO 91 HB2 -0.19 0.08 0.13 -0.04 2.28 2.25 3d5dS1 PRO 91 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.02 3d5dS1 PRO 91 HG2 0.02 0.26 0.08 -0.04 2.03 2.35 3d5dS1 PRO 91 HG3 0.04 -0.13 -0.17 -0.04 2.03 1.73 3d5dS1 PRO 91 HD2 -0.05 0.13 0.06 -0.04 3.68 3.79 3d5dS1 PRO 91 HD3 0.02 -0.08 0.14 -0.04 3.65 3.69 3d5dS1 TYR 92 H 0.09 0.08 -0.53 -0.55 8.29 7.37 3d5dS1 TYR 92 HA 0.06 0.09 0.77 -0.75 4.56 4.73 3d5dS1 TYR 92 HB2 0.10 0.22 0.10 -0.04 3.06 3.44 3d5dS1 TYR 92 HB3 0.08 -0.19 0.05 -0.04 2.98 2.88 3d5dS1 TYR 92 HD2 0.03 0.08 0.24 -0.04 7.15 7.46 3d5dS1 TYR 92 HE2 -0.07 -0.13 0.18 -0.04 6.85 6.79 3d5dS1 LYS 93 H 0.21 0.15 0.10 -0.55 8.42 8.33 3d5dS1 LYS 93 HA 0.16 0.11 0.64 -0.75 4.32 4.48 3d5dS1 LYS 93 HB2 0.09 0.04 0.02 -0.04 1.87 1.98 3d5dS1 LYS 93 HB3 0.11 -0.05 0.13 -0.04 1.79 1.94 3d5dS1 LYS 93 HG2 -0.00 0.00 -0.11 -0.04 1.46 1.31 3d5dS1 LYS 93 HG3 0.10 0.02 -0.56 -0.04 1.46 0.98 3d5dS1 LYS 93 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 3d5dS1 LYS 93 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 3d5dS1 LYS 93 HE2 0.15 0.16 -0.05 -0.04 2.99 3.20 3d5dS1 LYS 93 HE3 0.14 -0.09 0.11 -0.04 2.99 3.11 3d5dS1 TYR 94 H 0.27 0.20 0.11 -0.55 8.29 8.32 3d5dS1 TYR 94 HA 0.08 -0.04 0.35 -0.75 4.56 4.19 3d5dS1 TYR 94 HB2 0.04 0.03 0.07 -0.04 3.06 3.16 3d5dS1 TYR 94 HB3 0.04 0.00 0.18 -0.04 2.98 3.17 3d5dS1 TYR 94 HD2 -0.04 -0.01 -0.04 -0.04 7.15 7.02 3d5dS1 TYR 94 HE2 -0.06 0.05 -0.02 -0.04 6.85 6.77 3d5dS1 HIS 95 H -0.05 -0.08 0.21 -0.55 8.41 7.94 3d5dS1 HIS 95 HA -0.31 0.17 0.71 -0.75 4.63 4.45 3d5dS1 HIS 95 HB2 -0.07 0.10 -0.29 -0.04 3.26 2.96 3d5dS1 HIS 95 HB3 -0.04 0.00 -0.11 -0.04 3.20 3.00 3d5dS1 HIS 95 HD2 -0.04 -0.05 -0.07 -0.04 6.97 6.77 3d5dS1 HIS 95 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 3d5dS1 GLY 96 H -0.07 0.10 0.15 -0.55 8.43 8.06 3d5dS1 GLY 96 HA2 -0.34 0.30 0.83 -0.51 4.01 4.29 3d5dS1 GLY 96 HA3 -0.18 0.01 0.41 -0.51 4.01 3.74 3d5dS1 ARG 97 H -0.09 0.19 0.17 -0.55 8.46 8.18 3d5dS1 ARG 97 HA -0.07 0.10 0.42 -0.75 4.34 4.05 3d5dS1 ARG 97 HB2 -0.11 -0.00 0.14 -0.04 1.90 1.89 3d5dS1 ARG 97 HB3 -0.07 0.09 -0.05 -0.04 1.80 1.73 3d5dS1 ARG 97 HG2 -0.07 -0.07 -0.09 -0.04 1.67 1.39 3d5dS1 ARG 97 HG3 -0.09 -0.03 0.09 -0.04 1.67 1.60 3d5dS1 ARG 97 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 3d5dS1 ARG 97 HD3 -0.11 0.10 -0.03 -0.04 3.22 3.14 3d5dS1 VAL 98 H -0.05 0.14 0.03 -0.55 8.24 7.81 3d5dS1 VAL 98 HA 0.10 0.12 0.31 -0.75 4.13 3.91 3d5dS1 VAL 98 HB 0.31 0.09 0.01 -0.04 2.12 2.49 3d5dS1 VAL 98 HG13 0.00 0.05 0.08 -0.04 0.97 1.06 3d5dS1 VAL 98 HG23 0.12 -0.06 -0.16 -0.04 0.95 0.81 3d5dS1 LYS 99 H -0.03 -0.03 -1.03 -0.55 8.42 6.78 3d5dS1 LYS 99 HA 0.14 0.05 0.32 -0.75 4.32 4.08 3d5dS1 LYS 99 HB2 -0.33 -0.27 -0.33 -0.04 1.87 0.90 3d5dS1 LYS 99 HB3 -0.17 0.39 -0.08 -0.04 1.79 1.89 3d5dS1 LYS 99 HG2 -0.12 -0.02 -0.29 -0.04 1.46 0.99 3d5dS1 LYS 99 HG3 -0.56 -0.03 -0.13 -0.04 1.46 0.70 3d5dS1 LYS 99 HD2 -0.48 0.00 -0.10 -0.04 1.69 1.07 3d5dS1 LYS 99 HD3 -0.25 0.07 -0.05 -0.04 1.68 1.41 3d5dS1 LYS 99 HE2 -0.12 -0.03 -0.07 -0.04 2.99 2.73 3d5dS1 LYS 99 HE3 -0.29 -0.02 -0.07 -0.04 2.99 2.57 3d5dS1 ALA 100 H -0.03 0.38 -0.00 -0.55 8.40 8.20 3d5dS1 ALA 100 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 3d5dS1 ALA 100 HB3 -0.02 0.00 0.04 -0.04 1.41 1.38 3d5dS1 LEU 101 H 0.06 0.22 -0.53 -0.55 8.37 7.58 3d5dS1 LEU 101 HA 0.07 0.16 0.39 -0.75 4.35 4.21 3d5dS1 LEU 101 HB2 0.20 0.27 0.15 -0.04 1.64 2.22 3d5dS1 LEU 101 HB3 0.22 0.02 0.00 -0.04 1.64 1.85 3d5dS1 LEU 101 HG 0.14 0.02 -0.06 -0.04 1.64 1.70 3d5dS1 LEU 101 HD13 0.07 0.04 -0.11 -0.04 0.93 0.89 3d5dS1 LEU 101 HD23 0.04 -0.07 -0.15 -0.04 0.89 0.68 3d5dS1 ALA 102 H 0.14 0.27 0.01 -0.55 8.40 8.28 3d5dS1 ALA 102 HA 0.09 0.06 0.34 -0.75 4.34 4.08 3d5dS1 ALA 102 HB3 -0.27 0.02 0.06 -0.04 1.41 1.17 3d5dS1 GLU 103 H 0.04 0.40 -0.48 -0.55 8.60 8.02 3d5dS1 GLU 103 HA 0.02 0.04 0.37 -0.75 4.29 3.96 3d5dS1 GLU 103 HB2 0.06 0.35 0.02 -0.04 2.09 2.48 3d5dS1 GLU 103 HB3 0.02 -0.12 0.15 -0.04 1.99 2.00 3d5dS1 GLU 103 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.19 3d5dS1 GLU 103 HG3 0.05 0.00 -0.03 -0.04 2.34 2.31 3d5dS1 GLY 104 H 0.02 0.59 0.14 -0.55 8.43 8.64 3d5dS1 GLY 104 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 3d5dS1 GLY 104 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 3d5dS1 ALA 105 H 0.03 0.54 -0.39 -0.55 8.40 8.03 3d5dS1 ALA 105 HA 0.03 0.04 0.33 -0.75 4.34 3.99 3d5dS1 ALA 105 HB3 0.06 -0.04 0.06 -0.04 1.41 1.45 3d5dS1 ARG 106 H 0.02 0.52 -0.18 -0.55 8.46 8.26 3d5dS1 ARG 106 HA 0.01 0.11 0.71 -0.75 4.34 4.43 3d5dS1 ARG 106 HB2 -0.01 0.15 0.19 -0.04 1.90 2.20 3d5dS1 ARG 106 HB3 -0.01 -0.09 0.09 -0.04 1.80 1.75 3d5dS1 ARG 106 HG2 0.01 -0.04 0.04 -0.04 1.67 1.63 3d5dS1 ARG 106 HG3 0.02 -0.07 -0.04 -0.04 1.67 1.53 3d5dS1 ARG 106 HD2 -0.04 -0.08 0.02 -0.04 3.22 3.08 3d5dS1 ARG 106 HD3 -0.07 0.07 -0.05 -0.04 3.22 3.13 3d5dS1 GLU 107 H 0.01 0.34 -0.13 -0.55 8.60 8.27 3d5dS1 GLU 107 HA 0.00 0.06 0.59 -0.75 4.29 4.19 3d5dS1 GLU 107 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 3d5dS1 GLU 107 HB3 0.00 -0.06 -0.00 -0.04 1.99 1.89 3d5dS1 GLU 107 HG2 0.01 0.42 -0.08 -0.04 2.34 2.65 3d5dS1 GLU 107 HG3 0.00 -0.13 -0.13 -0.04 2.34 2.05 3d5dS1 GLY 108 H 0.01 0.32 -0.29 -0.55 8.43 7.92 3d5dS1 GLY 108 HA2 0.01 0.19 0.65 -0.51 4.01 4.35 3d5dS1 GLY 108 HA3 0.01 -0.02 0.14 -0.51 4.01 3.62