============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 11 0.840 17.374 32.529 43.794 -99.200 -91.000 PHE 12 1.000 20.389 24.670 42.377 -99.200 -91.000 PHE 40 1.000 12.379 33.780 27.534 -99.200 -91.000 PHE 48 1.000 20.615 28.433 31.617 -99.200 -91.000 TYR 55 0.840 23.145 29.950 52.219 -99.200 -91.000 HIS 62 0.900 39.364 43.017 40.312 -99.200 -91.000 TYR 79 0.840 16.742 25.299 30.427 -99.200 -91.000 TYR 96 0.840 37.936 38.301 41.368 -99.200 -91.000 PHE 97 1.000 33.019 41.311 48.455 -99.200 -91.000 PHE 103 1.000 30.966 40.729 44.488 -99.200 -91.000 TYR 105 0.840 32.009 31.082 37.226 -99.200 -91.000 TYR 110 0.840 25.141 36.010 24.609 -99.200 -91.000 PHE 115 1.000 22.430 36.344 19.976 -99.200 -91.000 PHE 117 1.000 29.239 39.111 22.615 -99.200 -91.000 TYR 118 0.840 32.981 45.883 15.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ddvA1 ASN 3 HA 0.02 -0.05 0.16 -0.75 4.76 4.14 3ddvA1 ASN 3 HB2 0.02 -0.02 0.03 -0.04 2.88 2.88 3ddvA1 ASN 3 HB3 0.02 -0.01 -0.11 -0.04 2.79 2.65 3ddvA1 ASN 3 HD21 0.02 -0.01 0.02 -0.04 7.03 7.00 3ddvA1 ASN 3 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 3ddvA1 ARG 4 H 0.04 0.14 0.09 -0.55 8.46 8.17 3ddvA1 ARG 4 HA 0.03 0.10 0.77 -0.75 4.34 4.48 3ddvA1 ARG 4 HB2 0.05 -0.00 -0.01 -0.04 1.90 1.90 3ddvA1 ARG 4 HB3 0.05 -0.06 -0.09 -0.04 1.80 1.66 3ddvA1 ARG 4 HG2 0.03 0.02 -0.02 -0.04 1.67 1.66 3ddvA1 ARG 4 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.57 3ddvA1 ARG 4 HD2 0.05 0.08 -0.13 -0.04 3.22 3.17 3ddvA1 ARG 4 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 3ddvA1 VAL 5 H 0.03 0.09 0.13 -0.55 8.24 7.94 3ddvA1 VAL 5 HA 0.03 0.21 0.53 -0.75 4.13 4.15 3ddvA1 VAL 5 HB 0.02 0.05 0.08 -0.04 2.12 2.22 3ddvA1 VAL 5 HG13 0.02 0.00 0.07 -0.04 0.97 1.01 3ddvA1 VAL 5 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 3ddvA1 PRO 6 HA 0.08 0.21 0.87 -0.51 4.44 5.09 3ddvA1 PRO 6 HB2 0.04 -0.04 0.04 -0.04 2.28 2.29 3ddvA1 PRO 6 HB3 0.06 0.07 0.17 -0.04 2.02 2.28 3ddvA1 PRO 6 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 3ddvA1 PRO 6 HG3 0.05 0.14 0.08 -0.04 2.03 2.25 3ddvA1 PRO 6 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 3ddvA1 PRO 6 HD3 0.03 0.19 0.35 -0.04 3.65 4.18 3ddvA1 SER 7 H 0.12 0.56 0.39 -0.55 8.46 8.98 3ddvA1 SER 7 HA 0.06 0.09 0.63 -0.75 4.49 4.52 3ddvA1 SER 7 HB2 0.02 0.02 0.08 -0.04 3.95 4.03 3ddvA1 SER 7 HB3 0.03 0.11 -0.35 -0.04 3.93 3.67 3ddvA1 SER 8 H 0.09 0.26 0.24 -0.55 8.46 8.50 3ddvA1 SER 8 HA 0.25 0.27 0.96 -0.75 4.49 5.22 3ddvA1 SER 8 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.89 3ddvA1 SER 8 HB3 0.03 0.02 -0.03 -0.04 3.93 3.91 3ddvA1 ARG 9 H 0.15 0.59 0.30 -0.55 8.46 8.95 3ddvA1 ARG 9 HA 0.09 0.16 0.88 -0.75 4.34 4.70 3ddvA1 ARG 9 HB2 0.23 0.03 -0.03 -0.04 1.90 2.08 3ddvA1 ARG 9 HB3 0.22 -0.05 0.19 -0.04 1.80 2.12 3ddvA1 ARG 9 HG2 0.06 0.03 -0.28 -0.04 1.67 1.43 3ddvA1 ARG 9 HG3 0.06 0.02 0.03 -0.04 1.67 1.74 3ddvA1 ARG 9 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 3ddvA1 ARG 9 HD3 0.09 -0.00 -0.02 -0.04 3.22 3.24 3ddvA1 THR 10 H 0.05 0.15 0.07 -0.55 8.28 8.00 3ddvA1 THR 10 HA 0.01 0.05 0.77 -0.75 4.39 4.46 3ddvA1 THR 10 HB 0.07 0.00 0.12 -0.04 4.32 4.48 3ddvA1 THR 10 HG23 0.15 -0.00 -0.25 -0.04 1.22 1.07 3ddvA1 VAL 11 H 0.01 0.86 0.58 -0.55 8.24 9.14 3ddvA1 VAL 11 HA 0.03 0.11 0.56 -0.75 4.13 4.07 3ddvA1 VAL 11 HB -0.01 0.02 0.05 -0.04 2.12 2.14 3ddvA1 VAL 11 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.78 3ddvA1 VAL 11 HG23 -0.27 0.01 -0.05 -0.04 0.95 0.59 3ddvA1 SER 12 H 0.09 0.28 0.37 -0.55 8.46 8.65 3ddvA1 SER 12 HA 0.19 0.15 0.05 -0.75 4.49 4.13 3ddvA1 SER 12 HB2 0.49 -0.04 0.10 -0.04 3.95 4.46 3ddvA1 SER 12 HB3 0.21 0.17 0.24 -0.04 3.93 4.51 3ddvA1 TYR 13 H 0.40 0.27 0.04 -0.55 8.29 8.45 3ddvA1 TYR 13 HA -0.08 0.23 0.83 -0.75 4.56 4.79 3ddvA1 TYR 13 HB2 0.02 -0.02 -0.30 -0.04 3.06 2.72 3ddvA1 TYR 13 HB3 0.06 0.01 0.10 -0.04 2.98 3.11 3ddvA1 TYR 13 HD2 -0.00 -0.00 -0.18 -0.04 7.15 6.93 3ddvA1 TYR 13 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 3ddvA1 PHE 14 H -0.38 0.56 0.30 -0.55 8.34 8.26 3ddvA1 PHE 14 HA 0.17 0.07 0.65 -0.75 4.62 4.76 3ddvA1 PHE 14 HB2 0.06 0.12 0.10 -0.04 3.15 3.39 3ddvA1 PHE 14 HB3 0.08 0.08 -0.05 -0.04 3.06 3.13 3ddvA1 PHE 14 HD2 0.05 0.03 -0.40 -0.04 7.28 6.92 3ddvA1 PHE 14 HE2 0.03 -0.03 -0.14 -0.04 7.38 7.20 3ddvA1 PHE 14 HZ 0.03 -0.04 -0.11 -0.04 7.32 7.17 3ddvA1 VAL 15 H 0.25 0.13 0.21 -0.55 8.24 8.28 3ddvA1 VAL 15 HA 0.12 0.33 0.89 -0.75 4.13 4.72 3ddvA1 VAL 15 HB 0.06 -0.03 0.14 -0.04 2.12 2.26 3ddvA1 VAL 15 HG13 -0.22 0.01 -0.08 -0.04 0.97 0.64 3ddvA1 VAL 15 HG23 0.27 -0.01 0.05 -0.04 0.95 1.22 3ddvA1 ALA 16 H 0.07 0.52 0.40 -0.55 8.40 8.84 3ddvA1 ALA 16 HA 0.13 0.10 0.73 -0.75 4.34 4.53 3ddvA1 ALA 16 HB3 0.33 0.02 -0.19 -0.04 1.41 1.53 3ddvA1 LYS 17 H 0.07 0.13 0.14 -0.55 8.42 8.20 3ddvA1 LYS 17 HA 0.03 0.26 0.82 -0.75 4.32 4.68 3ddvA1 LYS 17 HB2 0.03 -0.12 0.14 -0.04 1.87 1.88 3ddvA1 LYS 17 HB3 0.03 0.15 0.05 -0.04 1.79 1.98 3ddvA1 LYS 17 HG2 0.01 0.27 0.04 -0.04 1.46 1.75 3ddvA1 LYS 17 HG3 0.01 -0.06 -0.18 -0.04 1.46 1.18 3ddvA1 LYS 17 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 3ddvA1 LYS 17 HD3 0.01 -0.05 0.02 -0.04 1.68 1.61 3ddvA1 LYS 17 HE2 0.00 0.07 0.08 -0.04 2.99 3.10 3ddvA1 LYS 17 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 3ddvA1 PRO 18 HA 0.05 -0.07 0.17 -0.51 4.44 4.08 3ddvA1 PRO 18 HB2 0.03 0.03 -0.19 -0.04 2.28 2.10 3ddvA1 PRO 18 HB3 0.03 -0.00 -0.10 -0.04 2.02 1.91 3ddvA1 PRO 18 HG2 0.02 -0.08 -0.16 -0.04 2.03 1.78 3ddvA1 PRO 18 HG3 0.03 0.11 -0.10 -0.04 2.03 2.03 3ddvA1 PRO 18 HD2 0.03 0.20 0.09 -0.04 3.68 3.95 3ddvA1 PRO 18 HD3 0.03 0.42 0.33 -0.04 3.65 4.39 3ddvA1 SER 19 H 0.05 0.03 0.09 -0.55 8.46 8.09 3ddvA1 SER 19 HA 0.04 0.22 0.63 -0.75 4.49 4.63 3ddvA1 SER 19 HB2 0.05 -0.01 0.15 -0.04 3.95 4.10 3ddvA1 SER 19 HB3 0.06 0.13 0.10 -0.04 3.93 4.18 3ddvA1 SER 20 H 0.03 0.18 0.12 -0.55 8.46 8.24 3ddvA1 SER 20 HA 0.01 0.17 0.30 -0.75 4.49 4.22 3ddvA1 SER 20 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 3ddvA1 SER 20 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 3ddvA1 SER 21 H 0.04 0.06 -0.13 -0.55 8.46 7.89 3ddvA1 SER 21 HA -0.03 0.15 0.28 -0.75 4.49 4.14 3ddvA1 SER 21 HB2 0.10 0.07 -0.10 -0.04 3.95 3.98 3ddvA1 SER 21 HB3 0.03 0.07 0.02 -0.04 3.93 4.01 3ddvA1 GLU 22 H 0.08 -0.03 -0.30 -0.55 8.60 7.81 3ddvA1 GLU 22 HA 0.04 0.09 0.38 -0.75 4.29 4.04 3ddvA1 GLU 22 HB2 0.06 -0.11 0.05 -0.04 2.09 2.05 3ddvA1 GLU 22 HB3 0.05 0.11 -0.10 -0.04 1.99 2.00 3ddvA1 GLU 22 HG2 0.18 0.09 -0.06 -0.04 2.34 2.51 3ddvA1 GLU 22 HG3 0.21 -0.07 -0.06 -0.04 2.34 2.38 3ddvA1 MET 23 H 0.01 0.56 -0.35 -0.55 8.47 8.14 3ddvA1 MET 23 HA -0.00 -0.03 0.16 -0.75 4.52 3.90 3ddvA1 MET 23 HB2 0.00 0.09 0.09 -0.04 2.15 2.29 3ddvA1 MET 23 HB3 0.00 0.13 -0.02 -0.04 2.03 2.10 3ddvA1 MET 23 HG2 0.01 -0.04 -0.39 -0.04 2.63 2.18 3ddvA1 MET 23 HG3 0.02 0.10 -0.26 -0.04 2.56 2.38 3ddvA1 MET 23 HE3 0.01 -0.04 0.01 -0.04 2.10 2.04 3ddvA1 GLU 24 H -0.04 0.39 -0.24 -0.55 8.60 8.16 3ddvA1 GLU 24 HA -0.03 0.05 0.38 -0.75 4.29 3.94 3ddvA1 GLU 24 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 3ddvA1 GLU 24 HB3 -0.08 0.01 0.20 -0.04 1.99 2.08 3ddvA1 GLU 24 HG2 -0.05 0.03 -0.10 -0.04 2.34 2.17 3ddvA1 GLU 24 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.30 3ddvA1 LYS 25 H -0.23 0.76 0.04 -0.55 8.42 8.44 3ddvA1 LYS 25 HA -0.16 0.08 0.26 -0.75 4.32 3.75 3ddvA1 LYS 25 HB2 -0.78 -0.01 -0.09 -0.04 1.87 0.95 3ddvA1 LYS 25 HB3 -0.49 -0.03 0.04 -0.04 1.79 1.27 3ddvA1 LYS 25 HG2 -0.47 0.16 0.08 -0.04 1.46 1.20 3ddvA1 LYS 25 HG3 -1.86 -0.09 -0.11 -0.04 1.46 -0.64 3ddvA1 LYS 25 HD2 -0.38 -0.01 -0.08 -0.04 1.69 1.18 3ddvA1 LYS 25 HD3 -0.23 0.03 -0.07 -0.04 1.68 1.37 3ddvA1 LYS 25 HE2 -0.16 -0.05 -0.04 -0.04 2.99 2.70 3ddvA1 LYS 25 HE3 -0.07 -0.03 -0.09 -0.04 2.99 2.76 3ddvA1 LEU 26 H -0.11 0.57 -0.22 -0.55 8.37 8.07 3ddvA1 LEU 26 HA -0.09 0.13 0.81 -0.75 4.35 4.45 3ddvA1 LEU 26 HB2 -0.02 0.10 -0.09 -0.04 1.64 1.59 3ddvA1 LEU 26 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 3ddvA1 LEU 26 HG -0.06 -0.08 -0.19 -0.04 1.64 1.27 3ddvA1 LEU 26 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.64 3ddvA1 LEU 26 HD23 -0.09 0.02 -0.22 -0.04 0.89 0.56 3ddvA1 GLN 27 H -0.03 0.25 -0.40 -0.55 8.47 7.75 3ddvA1 GLN 27 HA 0.01 0.08 0.40 -0.75 4.36 4.10 3ddvA1 GLN 27 HB2 0.05 0.15 -0.11 -0.04 2.15 2.21 3ddvA1 GLN 27 HB3 0.04 -0.10 0.18 -0.04 2.02 2.10 3ddvA1 GLN 27 HG2 0.03 -0.02 0.05 -0.04 2.40 2.42 3ddvA1 GLN 27 HG3 0.04 0.06 -0.20 -0.04 2.39 2.26 3ddvA1 GLN 27 HE21 0.05 -0.01 0.00 -0.04 6.97 6.98 3ddvA1 GLN 27 HE22 0.07 0.00 0.00 -0.04 7.69 7.72 3ddvA1 LEU 28 H 0.00 0.44 0.18 -0.55 8.37 8.45 3ddvA1 LEU 28 HA 0.03 0.15 0.88 -0.75 4.35 4.65 3ddvA1 LEU 28 HB2 0.02 -0.07 -0.16 -0.04 1.64 1.38 3ddvA1 LEU 28 HB3 0.03 -0.04 0.06 -0.04 1.64 1.64 3ddvA1 LEU 28 HG 0.02 -0.01 -0.61 -0.04 1.64 0.99 3ddvA1 LEU 28 HD13 0.03 -0.04 -0.22 -0.04 0.93 0.67 3ddvA1 LEU 28 HD23 0.04 0.07 -0.17 -0.04 0.89 0.80 3ddvA1 GLY 29 H 0.02 0.11 0.18 -0.55 8.43 8.20 3ddvA1 GLY 29 HA2 0.01 0.24 0.84 -0.51 4.01 4.59 3ddvA1 GLY 29 HA3 0.02 0.01 0.33 -0.51 4.01 3.85 3ddvA1 PRO 30 HA 0.02 0.15 0.08 -0.51 4.44 4.17 3ddvA1 PRO 30 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 3ddvA1 PRO 30 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 3ddvA1 PRO 30 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 3ddvA1 PRO 30 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 3ddvA1 PRO 30 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 3ddvA1 PRO 30 HD3 0.01 0.16 0.24 -0.04 3.65 4.02 3ddvA1 GLU 31 H 0.01 0.01 -0.36 -0.55 8.60 7.72 3ddvA1 GLU 31 HA 0.01 0.14 0.67 -0.75 4.29 4.35 3ddvA1 GLU 31 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 3ddvA1 GLU 31 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3ddvA1 GLU 31 HG2 0.01 0.04 -0.30 -0.04 2.34 2.06 3ddvA1 GLU 31 HG3 0.01 0.01 -0.05 -0.04 2.34 2.26 3ddvA1 ASP 32 H 0.02 0.36 -0.04 -0.55 8.40 8.19 3ddvA1 ASP 32 HA 0.03 0.01 0.61 -0.75 4.63 4.52 3ddvA1 ASP 32 HB2 0.03 0.17 0.21 -0.04 2.71 3.08 3ddvA1 ASP 32 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 3ddvA1 SER 33 H 0.02 0.06 0.23 -0.55 8.46 8.22 3ddvA1 SER 33 HA 0.02 0.30 0.72 -0.75 4.49 4.78 3ddvA1 SER 33 HB2 -0.10 -0.10 0.13 -0.04 3.95 3.83 3ddvA1 SER 33 HB3 -0.09 0.01 0.06 -0.04 3.93 3.86 3ddvA1 ILE 34 H 0.05 0.67 0.40 -0.55 8.25 8.82 3ddvA1 ILE 34 HA 0.11 0.09 1.20 -0.75 4.18 4.82 3ddvA1 ILE 34 HB -0.00 0.04 -0.06 -0.04 1.89 1.83 3ddvA1 ILE 34 HG12 0.02 -0.09 -0.17 -0.04 1.49 1.21 3ddvA1 ILE 34 HG13 0.03 0.09 -0.08 -0.04 1.21 1.21 3ddvA1 ILE 34 HG23 0.04 -0.01 -0.36 -0.04 0.93 0.56 3ddvA1 ILE 34 HD13 -0.03 -0.03 -0.28 -0.04 0.88 0.50 3ddvA1 LEU 35 H 0.05 0.76 0.30 -0.55 8.37 8.93 3ddvA1 LEU 35 HA 0.03 0.17 0.84 -0.75 4.35 4.64 3ddvA1 LEU 35 HB2 0.12 -0.01 0.03 -0.04 1.64 1.73 3ddvA1 LEU 35 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 3ddvA1 LEU 35 HG -0.07 -0.01 -0.18 -0.04 1.64 1.33 3ddvA1 LEU 35 HD13 0.23 0.01 -0.17 -0.04 0.93 0.95 3ddvA1 LEU 35 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 3ddvA1 ARG 36 H -0.34 0.47 0.19 -0.55 8.46 8.22 3ddvA1 ARG 36 HA -0.31 0.35 1.05 -0.75 4.34 4.68 3ddvA1 ARG 36 HB2 -0.31 -0.05 -0.22 -0.04 1.90 1.28 3ddvA1 ARG 36 HB3 -0.97 0.07 0.12 -0.04 1.80 0.99 3ddvA1 ARG 36 HG2 -0.47 -0.05 -0.28 -0.04 1.67 0.83 3ddvA1 ARG 36 HG3 -0.27 0.06 -0.15 -0.04 1.67 1.27 3ddvA1 ARG 36 HD2 -0.09 -0.04 -0.15 -0.04 3.22 2.90 3ddvA1 ARG 36 HD3 -0.15 0.02 -0.14 -0.04 3.22 2.91 3ddvA1 MET 37 H -0.39 0.65 0.42 -0.55 8.47 8.61 3ddvA1 MET 37 HA -0.45 0.28 1.22 -0.75 4.52 4.81 3ddvA1 MET 37 HB2 -0.34 -0.00 0.02 -0.04 2.15 1.79 3ddvA1 MET 37 HB3 -1.19 -0.01 0.08 -0.04 2.03 0.87 3ddvA1 MET 37 HG2 -0.36 0.09 0.17 -0.04 2.63 2.50 3ddvA1 MET 37 HG3 -0.28 -0.02 -0.04 -0.04 2.56 2.19 3ddvA1 MET 37 HE3 -0.19 0.04 -0.15 -0.04 2.10 1.76 3ddvA1 GLU 38 H -0.14 0.67 0.41 -0.55 8.60 9.00 3ddvA1 GLU 38 HA -0.37 0.38 1.13 -0.75 4.29 4.67 3ddvA1 GLU 38 HB2 0.07 -0.17 0.19 -0.04 2.09 2.14 3ddvA1 GLU 38 HB3 -0.04 0.03 0.04 -0.04 1.99 1.98 3ddvA1 GLU 38 HG2 -0.14 0.05 -0.14 -0.04 2.34 2.07 3ddvA1 GLU 38 HG3 -0.10 0.00 -0.44 -0.04 2.34 1.76 3ddvA1 ARG 39 H -0.42 0.70 0.40 -0.55 8.46 8.59 3ddvA1 ARG 39 HA -0.08 0.18 1.09 -0.75 4.34 4.77 3ddvA1 ARG 39 HB2 -0.21 0.00 0.05 -0.04 1.90 1.70 3ddvA1 ARG 39 HB3 -0.11 0.04 -0.24 -0.04 1.80 1.45 3ddvA1 ARG 39 HG2 -0.04 -0.02 -0.16 -0.04 1.67 1.40 3ddvA1 ARG 39 HG3 -0.11 -0.04 -0.21 -0.04 1.67 1.27 3ddvA1 ARG 39 HD2 -0.11 -0.00 -0.13 -0.04 3.22 2.93 3ddvA1 ARG 39 HD3 -0.05 0.00 -0.15 -0.04 3.22 2.98 3ddvA1 ILE 40 H -0.05 0.59 0.35 -0.55 8.25 8.59 3ddvA1 ILE 40 HA -0.10 0.23 1.15 -0.75 4.18 4.71 3ddvA1 ILE 40 HB -0.16 -0.07 0.20 -0.04 1.89 1.82 3ddvA1 ILE 40 HG12 -0.05 0.01 -0.01 -0.04 1.49 1.39 3ddvA1 ILE 40 HG13 -0.08 -0.11 -0.09 -0.04 1.21 0.89 3ddvA1 ILE 40 HG23 -0.67 0.04 -0.11 -0.04 0.93 0.15 3ddvA1 ILE 40 HD13 -0.15 0.03 0.03 -0.04 0.88 0.74 3ddvA1 ARG 41 H -0.25 0.63 0.34 -0.55 8.46 8.63 3ddvA1 ARG 41 HA -0.07 0.18 1.17 -0.75 4.34 4.87 3ddvA1 ARG 41 HB2 -0.14 -0.08 0.12 -0.04 1.90 1.76 3ddvA1 ARG 41 HB3 -0.05 0.08 0.08 -0.04 1.80 1.87 3ddvA1 ARG 41 HG2 -0.10 -0.03 -0.16 -0.04 1.67 1.34 3ddvA1 ARG 41 HG3 -0.17 0.01 -0.08 -0.04 1.67 1.40 3ddvA1 ARG 41 HD2 -0.12 -0.03 -0.11 -0.04 3.22 2.92 3ddvA1 ARG 41 HD3 -0.08 0.02 -0.07 -0.04 3.22 3.05 3ddvA1 PHE 42 H 0.21 0.72 0.42 -0.55 8.34 9.14 3ddvA1 PHE 42 HA 0.03 0.29 0.96 -0.75 4.62 5.14 3ddvA1 PHE 42 HB2 0.01 -0.05 -0.08 -0.04 3.15 3.00 3ddvA1 PHE 42 HB3 0.02 -0.10 -0.21 -0.04 3.06 2.74 3ddvA1 PHE 42 HD2 0.02 0.02 -0.47 -0.04 7.28 6.80 3ddvA1 PHE 42 HE2 0.01 0.03 -0.13 -0.04 7.38 7.25 3ddvA1 PHE 42 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 3ddvA1 ALA 43 H 0.18 0.71 0.19 -0.55 8.40 8.95 3ddvA1 ALA 43 HA 0.10 0.15 0.61 -0.75 4.34 4.45 3ddvA1 ALA 43 HB3 0.10 0.02 0.00 -0.04 1.41 1.49 3ddvA1 ASP 44 H 0.07 0.68 0.05 -0.55 8.40 8.65 3ddvA1 ASP 44 HA 0.03 0.04 0.33 -0.75 4.63 4.28 3ddvA1 ASP 44 HB2 0.05 0.12 -0.18 -0.04 2.71 2.66 3ddvA1 ASP 44 HB3 0.03 0.03 0.24 -0.04 2.70 2.96 3ddvA1 ASP 45 H 0.05 0.06 -0.33 -0.55 8.40 7.62 3ddvA1 ASP 45 HA -0.12 -0.04 0.13 -0.75 4.63 3.84 3ddvA1 ASP 45 HB2 -0.02 0.21 -0.18 -0.04 2.71 2.68 3ddvA1 ASP 45 HB3 -0.08 -0.01 0.17 -0.04 2.70 2.75 3ddvA1 ILE 46 H 0.18 0.37 -0.43 -0.55 8.25 7.82 3ddvA1 ILE 46 HA 0.17 0.21 0.80 -0.75 4.18 4.60 3ddvA1 ILE 46 HB 0.12 0.01 0.16 -0.04 1.89 2.15 3ddvA1 ILE 46 HG12 0.07 0.03 0.04 -0.04 1.49 1.60 3ddvA1 ILE 46 HG13 0.07 0.11 -0.16 -0.04 1.21 1.19 3ddvA1 ILE 46 HG23 0.11 0.05 -0.05 -0.04 0.93 1.00 3ddvA1 ILE 46 HD13 0.05 -0.03 0.01 -0.04 0.88 0.87 3ddvA1 PRO 47 HA -0.29 0.05 0.55 -0.51 4.44 4.24 3ddvA1 PRO 47 HB2 0.02 0.09 0.00 -0.04 2.28 2.36 3ddvA1 PRO 47 HB3 -0.16 0.02 0.07 -0.04 2.02 1.92 3ddvA1 PRO 47 HG2 0.13 0.07 -0.09 -0.04 2.03 2.10 3ddvA1 PRO 47 HG3 0.30 0.00 -0.00 -0.04 2.03 2.29 3ddvA1 PRO 47 HD2 0.14 0.15 0.15 -0.04 3.68 4.07 3ddvA1 PRO 47 HD3 0.28 0.19 -0.02 -0.04 3.65 4.06 3ddvA1 ILE 48 H -0.17 0.37 0.44 -0.55 8.25 8.34 3ddvA1 ILE 48 HA 0.14 0.20 0.90 -0.75 4.18 4.67 3ddvA1 ILE 48 HB -0.07 -0.01 0.08 -0.04 1.89 1.85 3ddvA1 ILE 48 HG12 0.08 0.06 -0.07 -0.04 1.49 1.51 3ddvA1 ILE 48 HG13 0.10 -0.05 -0.15 -0.04 1.21 1.06 3ddvA1 ILE 48 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 3ddvA1 ILE 48 HD13 0.24 0.05 -0.09 -0.04 0.88 1.04 3ddvA1 CYS 49 H -0.22 0.31 0.38 -0.55 8.50 8.43 3ddvA1 CYS 49 HA -0.33 0.23 0.79 -0.75 4.58 4.51 3ddvA1 CYS 49 HB2 -0.54 -0.00 -0.06 -0.04 2.97 2.33 3ddvA1 CYS 49 HB3 -0.98 0.08 -0.14 -0.04 2.97 1.89 3ddvA1 PHE 50 H -0.07 0.79 0.39 -0.55 8.34 8.90 3ddvA1 PHE 50 HA -0.18 0.23 1.09 -0.75 4.62 5.01 3ddvA1 PHE 50 HB2 -0.04 0.01 0.02 -0.04 3.15 3.10 3ddvA1 PHE 50 HB3 -0.07 -0.04 0.17 -0.04 3.06 3.07 3ddvA1 PHE 50 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.08 3ddvA1 PHE 50 HE2 -0.12 -0.03 -0.17 -0.04 7.38 7.02 3ddvA1 PHE 50 HZ 0.08 -0.03 -0.11 -0.04 7.32 7.21 3ddvA1 GLU 51 H -0.69 0.68 0.36 -0.55 8.60 8.40 3ddvA1 GLU 51 HA -0.35 0.35 1.05 -0.75 4.29 4.58 3ddvA1 GLU 51 HB2 -0.26 -0.02 -0.19 -0.04 2.09 1.58 3ddvA1 GLU 51 HB3 -0.30 -0.02 0.07 -0.04 1.99 1.70 3ddvA1 GLU 51 HG2 -0.28 -0.01 -0.43 -0.04 2.34 1.59 3ddvA1 GLU 51 HG3 -0.23 0.01 -0.18 -0.04 2.34 1.90 3ddvA1 VAL 52 H -0.36 0.61 0.41 -0.55 8.24 8.36 3ddvA1 VAL 52 HA -0.37 0.29 1.14 -0.75 4.13 4.43 3ddvA1 VAL 52 HB -0.24 -0.03 0.21 -0.04 2.12 2.02 3ddvA1 VAL 52 HG13 -0.18 0.00 -0.13 -0.04 0.97 0.62 3ddvA1 VAL 52 HG23 -0.20 -0.01 -0.07 -0.04 0.95 0.63 3ddvA1 ALA 53 H -0.28 0.73 0.40 -0.55 8.40 8.70 3ddvA1 ALA 53 HA -0.26 0.32 1.01 -0.75 4.34 4.65 3ddvA1 ALA 53 HB3 -0.21 -0.02 -0.04 -0.04 1.41 1.10 3ddvA1 SER 54 H -0.16 0.37 0.26 -0.55 8.46 8.38 3ddvA1 SER 54 HA -0.15 0.43 1.17 -0.75 4.49 5.19 3ddvA1 SER 54 HB2 -0.02 0.01 0.10 -0.04 3.95 4.01 3ddvA1 SER 54 HB3 -0.02 0.00 -0.12 -0.04 3.93 3.75 3ddvA1 ILE 55 H -0.07 0.62 0.37 -0.55 8.25 8.62 3ddvA1 ILE 55 HA -0.01 0.25 0.74 -0.75 4.18 4.41 3ddvA1 ILE 55 HB -0.04 -0.06 0.08 -0.04 1.89 1.83 3ddvA1 ILE 55 HG12 0.10 0.11 0.13 -0.04 1.49 1.78 3ddvA1 ILE 55 HG13 -0.02 0.08 0.17 -0.04 1.21 1.39 3ddvA1 ILE 55 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.78 3ddvA1 ILE 55 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.67 3ddvA1 PRO 56 HA 0.08 0.14 0.67 -0.51 4.44 4.81 3ddvA1 PRO 56 HB2 0.10 -0.07 0.10 -0.04 2.28 2.37 3ddvA1 PRO 56 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 3ddvA1 PRO 56 HG2 0.10 0.19 0.14 -0.04 2.03 2.42 3ddvA1 PRO 56 HG3 0.05 0.10 0.04 -0.04 2.03 2.18 3ddvA1 PRO 56 HD2 0.08 0.22 0.23 -0.04 3.68 4.17 3ddvA1 PRO 56 HD3 0.01 0.13 -0.01 -0.04 3.65 3.74 3ddvA1 TYR 57 H 0.19 0.84 0.41 -0.55 8.29 9.19 3ddvA1 TYR 57 HA 0.03 0.03 0.22 -0.75 4.56 4.08 3ddvA1 TYR 57 HB2 0.02 -0.04 -0.32 -0.04 3.06 2.68 3ddvA1 TYR 57 HB3 0.03 0.01 0.05 -0.04 2.98 3.02 3ddvA1 TYR 57 HD2 0.03 0.00 -0.23 -0.04 7.15 6.91 3ddvA1 TYR 57 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 3ddvA1 SER 58 H 0.17 0.10 -0.11 -0.55 8.46 8.07 3ddvA1 SER 58 HA 0.11 0.10 0.41 -0.75 4.49 4.36 3ddvA1 SER 58 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 3ddvA1 SER 58 HB3 0.11 -0.05 0.10 -0.04 3.93 4.04 3ddvA1 LEU 59 H 0.04 0.51 -0.60 -0.55 8.37 7.77 3ddvA1 LEU 59 HA 0.04 0.08 0.32 -0.75 4.35 4.03 3ddvA1 LEU 59 HB2 0.09 0.19 0.11 -0.04 1.64 1.98 3ddvA1 LEU 59 HB3 0.10 -0.03 0.07 -0.04 1.64 1.74 3ddvA1 LEU 59 HG 0.20 0.05 0.06 -0.04 1.64 1.91 3ddvA1 LEU 59 HD13 0.29 -0.00 -0.04 -0.04 0.93 1.13 3ddvA1 LEU 59 HD23 0.10 -0.01 -0.17 -0.04 0.89 0.77 3ddvA1 VAL 60 H -0.10 0.22 -0.27 -0.55 8.24 7.54 3ddvA1 VAL 60 HA -0.06 0.09 -0.26 -0.75 4.13 3.14 3ddvA1 VAL 60 HB -0.05 -0.07 0.12 -0.04 2.12 2.08 3ddvA1 VAL 60 HG13 -0.04 -0.02 0.03 -0.04 0.97 0.89 3ddvA1 VAL 60 HG23 -0.02 -0.03 0.26 -0.04 0.95 1.12 3ddvA1 LYS 83 HA 0.03 -0.02 0.16 -0.75 4.32 3.74 3ddvA1 LYS 83 HB2 -0.06 -0.02 0.16 -0.04 1.87 1.90 3ddvA1 LYS 83 HB3 -0.04 -0.03 0.15 -0.04 1.79 1.83 3ddvA1 LYS 83 HG2 -0.04 -0.01 0.08 -0.04 1.46 1.45 3ddvA1 LYS 83 HG3 -0.08 0.01 0.07 -0.04 1.46 1.43 3ddvA1 LYS 83 HD2 -0.18 -0.01 0.06 -0.04 1.69 1.52 3ddvA1 LYS 83 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.60 3ddvA1 LYS 83 HE2 -0.07 -0.01 0.04 -0.04 2.99 2.92 3ddvA1 LYS 83 HE3 -0.12 0.02 0.06 -0.04 2.99 2.91 3ddvA1 ILE 84 H 0.07 0.09 0.09 -0.55 8.25 7.95 3ddvA1 ILE 84 HA 0.17 0.16 0.48 -0.75 4.18 4.24 3ddvA1 ILE 84 HB 0.09 -0.02 0.07 -0.04 1.89 1.98 3ddvA1 ILE 84 HG12 -0.05 -0.03 -0.04 -0.04 1.49 1.32 3ddvA1 ILE 84 HG13 -0.06 0.01 -0.21 -0.04 1.21 0.91 3ddvA1 ILE 84 HG23 0.31 -0.34 0.03 -0.04 0.93 0.89 3ddvA1 ILE 84 HD13 0.02 0.04 0.05 -0.04 0.88 0.95 3ddvA1 GLY 85 H 0.13 0.01 0.07 -0.55 8.43 8.10 3ddvA1 GLY 85 HA2 0.10 -0.12 0.40 -0.51 4.01 3.87 3ddvA1 GLY 85 HA3 0.10 0.03 0.58 -0.51 4.01 4.21 3ddvA1 HIS 86 H 0.24 0.11 -0.03 -0.55 8.41 8.18 3ddvA1 HIS 86 HA 0.06 -0.02 0.41 -0.75 4.63 4.33 3ddvA1 HIS 86 HB2 0.05 -0.02 0.16 -0.04 3.26 3.42 3ddvA1 HIS 86 HB3 0.05 0.03 0.05 -0.04 3.20 3.28 3ddvA1 HIS 86 HD2 0.08 -0.01 -0.26 -0.04 6.97 6.73 3ddvA1 HIS 86 HE1 -0.20 0.06 -0.07 -0.04 7.75 7.50 3ddvA1 SER 87 H 0.17 0.31 0.28 -0.55 8.46 8.67 3ddvA1 SER 87 HA -0.04 0.21 0.80 -0.75 4.49 4.70 3ddvA1 SER 87 HB2 -0.11 0.09 0.09 -0.04 3.95 3.98 3ddvA1 SER 87 HB3 -0.11 -0.03 -0.01 -0.04 3.93 3.74 3ddvA1 ASN 88 H 0.04 0.54 0.39 -0.55 8.53 8.96 3ddvA1 ASN 88 HA 0.05 0.11 0.69 -0.75 4.76 4.86 3ddvA1 ASN 88 HB2 0.06 0.00 0.11 -0.04 2.88 3.01 3ddvA1 ASN 88 HB3 0.13 0.07 -0.06 -0.04 2.79 2.90 3ddvA1 ASN 88 HD21 0.14 0.01 -0.06 -0.04 7.03 7.08 3ddvA1 ASN 88 HD22 0.07 0.04 -0.24 -0.04 7.74 7.57 3ddvA1 GLN 89 H 0.01 0.17 0.25 -0.55 8.47 8.36 3ddvA1 GLN 89 HA 0.01 0.45 1.16 -0.75 4.36 5.22 3ddvA1 GLN 89 HB2 -0.03 -0.04 0.06 -0.04 2.15 2.10 3ddvA1 GLN 89 HB3 -0.03 0.00 0.01 -0.04 2.02 1.96 3ddvA1 GLN 89 HG2 -0.03 0.07 -0.13 -0.04 2.40 2.27 3ddvA1 GLN 89 HG3 -0.03 -0.10 -0.28 -0.04 2.39 1.94 3ddvA1 GLN 89 HE21 -0.08 -0.00 -0.09 -0.04 6.97 6.75 3ddvA1 GLN 89 HE22 -0.06 0.00 -0.15 -0.04 7.69 7.45 3ddvA1 THR 90 H 0.01 0.46 0.45 -0.55 8.28 8.65 3ddvA1 THR 90 HA 0.01 0.10 0.89 -0.75 4.39 4.64 3ddvA1 THR 90 HB 0.04 0.03 0.05 -0.04 4.32 4.40 3ddvA1 THR 90 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.04 3ddvA1 ILE 91 H 0.03 0.23 0.27 -0.55 8.25 8.22 3ddvA1 ILE 91 HA 0.06 0.34 1.24 -0.75 4.18 5.07 3ddvA1 ILE 91 HB 0.06 -0.02 0.06 -0.04 1.89 1.94 3ddvA1 ILE 91 HG12 0.01 0.08 -0.24 -0.04 1.49 1.29 3ddvA1 ILE 91 HG13 0.01 -0.07 -0.18 -0.04 1.21 0.93 3ddvA1 ILE 91 HG23 0.15 0.02 0.02 -0.04 0.93 1.08 3ddvA1 ILE 91 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 3ddvA1 SER 92 H 0.07 0.65 0.40 -0.55 8.46 9.03 3ddvA1 SER 92 HA 0.04 0.10 0.41 -0.75 4.49 4.29 3ddvA1 SER 92 HB2 0.04 0.05 -0.15 -0.04 3.95 3.85 3ddvA1 SER 92 HB3 0.04 0.01 0.02 -0.04 3.93 3.96 3ddvA1 ALA 93 H 0.04 0.26 0.23 -0.55 8.40 8.37 3ddvA1 ALA 93 HA 0.05 0.29 1.11 -0.75 4.34 5.04 3ddvA1 ALA 93 HB3 0.03 -0.00 -0.08 -0.04 1.41 1.31 3ddvA1 VAL 94 H 0.04 0.76 0.36 -0.55 8.24 8.85 3ddvA1 VAL 94 HA 0.03 0.15 0.98 -0.75 4.13 4.53 3ddvA1 VAL 94 HB 0.04 0.05 -0.08 -0.04 2.12 2.09 3ddvA1 VAL 94 HG13 0.03 -0.08 -0.23 -0.04 0.97 0.64 3ddvA1 VAL 94 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.75 3ddvA1 GLN 95 H 0.02 0.10 0.15 -0.55 8.47 8.18 3ddvA1 GLN 95 HA 0.01 0.36 0.79 -0.75 4.36 4.76 3ddvA1 GLN 95 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 3ddvA1 GLN 95 HB3 0.00 -0.03 -0.13 -0.04 2.02 1.82 3ddvA1 GLN 95 HG2 0.01 0.32 0.00 -0.04 2.40 2.68 3ddvA1 GLN 95 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 3ddvA1 GLN 95 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 3ddvA1 GLN 95 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 3ddvA1 ALA 96 H 0.00 0.67 0.07 -0.55 8.40 8.59 3ddvA1 ALA 96 HA -0.01 0.03 0.40 -0.75 4.34 4.00 3ddvA1 ALA 96 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.34 3ddvA1 SER 97 H -0.04 0.18 0.17 -0.55 8.46 8.23 3ddvA1 SER 97 HA -0.04 0.15 0.56 -0.75 4.49 4.40 3ddvA1 SER 97 HB2 -0.06 -0.02 0.17 -0.04 3.95 4.00 3ddvA1 SER 97 HB3 -0.04 0.15 0.14 -0.04 3.93 4.15 3ddvA1 GLU 98 H -0.07 0.17 0.16 -0.55 8.60 8.31 3ddvA1 GLU 98 HA -0.08 0.13 0.34 -0.75 4.29 3.93 3ddvA1 GLU 98 HB2 -0.06 0.02 0.16 -0.04 2.09 2.17 3ddvA1 GLU 98 HB3 -0.09 0.02 0.03 -0.04 1.99 1.91 3ddvA1 GLU 98 HG2 -0.07 0.03 -0.00 -0.04 2.34 2.26 3ddvA1 GLU 98 HG3 -0.05 0.00 0.06 -0.04 2.34 2.31 3ddvA1 GLN 99 H -0.16 0.06 -0.01 -0.55 8.47 7.82 3ddvA1 GLN 99 HA -0.41 0.14 0.42 -0.75 4.36 3.75 3ddvA1 GLN 99 HB2 -0.18 0.00 0.11 -0.04 2.15 2.04 3ddvA1 GLN 99 HB3 -0.27 -0.08 0.04 -0.04 2.02 1.67 3ddvA1 GLN 99 HG2 -0.71 0.04 -0.11 -0.04 2.40 1.57 3ddvA1 GLN 99 HG3 -0.23 0.05 0.01 -0.04 2.39 2.17 3ddvA1 GLN 99 HE21 0.09 0.02 -0.04 -0.04 6.97 6.99 3ddvA1 GLN 99 HE22 0.06 0.04 -0.03 -0.04 7.69 7.71 3ddvA1 ILE 100 H -0.26 -0.01 -0.37 -0.55 8.25 7.06 3ddvA1 ILE 100 HA -0.41 0.09 0.24 -0.75 4.18 3.34 3ddvA1 ILE 100 HB -0.12 -0.08 -0.01 -0.04 1.89 1.63 3ddvA1 ILE 100 HG12 -0.50 0.07 -0.08 -0.04 1.49 0.93 3ddvA1 ILE 100 HG13 -0.25 -0.12 -0.06 -0.04 1.21 0.74 3ddvA1 ILE 100 HG23 -0.07 0.04 -0.24 -0.04 0.93 0.62 3ddvA1 ILE 100 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 3ddvA1 ALA 101 H -0.14 0.57 -0.31 -0.55 8.40 7.98 3ddvA1 ALA 101 HA -0.04 -0.01 0.12 -0.75 4.34 3.65 3ddvA1 ALA 101 HB3 -0.05 0.10 -0.18 -0.04 1.41 1.24 3ddvA1 GLU 102 H -0.18 0.40 -0.39 -0.55 8.60 7.89 3ddvA1 GLU 102 HA -0.03 0.06 0.51 -0.75 4.29 4.07 3ddvA1 GLU 102 HB2 -0.14 0.07 0.15 -0.04 2.09 2.13 3ddvA1 GLU 102 HB3 -0.24 0.08 0.16 -0.04 1.99 1.94 3ddvA1 GLU 102 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 3ddvA1 GLU 102 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.27 3ddvA1 TYR 103 H -0.27 0.47 0.02 -0.55 8.29 7.95 3ddvA1 TYR 103 HA -0.03 0.01 0.37 -0.75 4.56 4.16 3ddvA1 TYR 103 HB2 -0.27 0.04 0.06 -0.04 3.06 2.85 3ddvA1 TYR 103 HB3 -0.14 -0.04 -0.07 -0.04 2.98 2.69 3ddvA1 TYR 103 HD2 -0.64 -0.01 -0.08 -0.04 7.15 6.37 3ddvA1 TYR 103 HE2 -0.20 -0.03 -0.08 -0.04 6.85 6.51 3ddvA1 LEU 104 H 0.02 0.49 -0.41 -0.55 8.37 7.92 3ddvA1 LEU 104 HA 0.03 0.17 0.84 -0.75 4.35 4.63 3ddvA1 LEU 104 HB2 0.02 -0.01 -0.16 -0.04 1.64 1.45 3ddvA1 LEU 104 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 3ddvA1 LEU 104 HG 0.01 -0.01 -0.22 -0.04 1.64 1.37 3ddvA1 LEU 104 HD13 0.01 -0.02 -0.36 -0.04 0.93 0.52 3ddvA1 LEU 104 HD23 -0.02 0.00 -0.41 -0.04 0.89 0.42 3ddvA1 GLU 105 H 0.04 0.35 -0.30 -0.55 8.60 8.14 3ddvA1 GLU 105 HA 0.03 -0.01 0.41 -0.75 4.29 3.97 3ddvA1 GLU 105 HB2 0.07 0.14 -0.03 -0.04 2.09 2.23 3ddvA1 GLU 105 HB3 0.05 -0.09 0.14 -0.04 1.99 2.06 3ddvA1 GLU 105 HG2 0.07 0.00 0.02 -0.04 2.34 2.39 3ddvA1 GLU 105 HG3 0.10 0.02 -0.29 -0.04 2.34 2.12 3ddvA1 ILE 106 H 0.01 0.68 0.17 -0.55 8.25 8.55 3ddvA1 ILE 106 HA 0.02 0.11 0.57 -0.75 4.18 4.12 3ddvA1 ILE 106 HB 0.02 -0.13 0.14 -0.04 1.89 1.88 3ddvA1 ILE 106 HG12 0.01 0.05 -0.29 -0.04 1.49 1.22 3ddvA1 ILE 106 HG13 -0.00 -0.06 -0.36 -0.04 1.21 0.74 3ddvA1 ILE 106 HG23 0.06 0.05 -0.21 -0.04 0.93 0.79 3ddvA1 ILE 106 HD13 0.03 -0.06 -0.13 -0.04 0.88 0.67 3ddvA1 LYS 107 H 0.01 0.12 0.13 -0.55 8.42 8.13 3ddvA1 LYS 107 HA -0.01 0.15 0.69 -0.75 4.32 4.40 3ddvA1 LYS 107 HB2 -0.00 0.01 0.01 -0.04 1.87 1.84 3ddvA1 LYS 107 HB3 -0.01 0.02 0.05 -0.04 1.79 1.82 3ddvA1 LYS 107 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.33 3ddvA1 LYS 107 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 3ddvA1 LYS 107 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 3ddvA1 LYS 107 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 3ddvA1 LYS 107 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 3ddvA1 LYS 107 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 3ddvA1 ARG 108 H -0.02 0.11 0.13 -0.55 8.46 8.13 3ddvA1 ARG 108 HA -0.03 0.20 0.32 -0.75 4.34 4.07 3ddvA1 ARG 108 HB2 -0.04 -0.05 0.06 -0.04 1.90 1.83 3ddvA1 ARG 108 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.82 3ddvA1 ARG 108 HG2 -0.02 0.05 -0.14 -0.04 1.67 1.52 3ddvA1 ARG 108 HG3 -0.03 0.03 0.03 -0.04 1.67 1.65 3ddvA1 ARG 108 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 3ddvA1 ARG 108 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 3ddvA1 GLY 109 H -0.01 0.65 0.28 -0.55 8.43 8.80 3ddvA1 GLY 109 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.77 3ddvA1 GLY 109 HA3 -0.00 0.12 0.52 -0.51 4.01 4.13 3ddvA1 ASP 110 H -0.00 0.61 -0.23 -0.55 8.40 8.23 3ddvA1 ASP 110 HA 0.01 0.01 0.51 -0.75 4.63 4.40 3ddvA1 ASP 110 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 3ddvA1 ASP 110 HB3 0.02 0.04 0.04 -0.04 2.70 2.77 3ddvA1 ALA 111 H 0.02 0.09 0.22 -0.55 8.40 8.18 3ddvA1 ALA 111 HA 0.02 0.21 0.68 -0.75 4.34 4.49 3ddvA1 ALA 111 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3ddvA1 ILE 112 H 0.03 0.79 0.35 -0.55 8.25 8.87 3ddvA1 ILE 112 HA 0.06 0.07 0.82 -0.75 4.18 4.37 3ddvA1 ILE 112 HB 0.09 0.24 0.03 -0.04 1.89 2.21 3ddvA1 ILE 112 HG12 0.04 0.05 -0.18 -0.04 1.49 1.36 3ddvA1 ILE 112 HG13 0.06 -0.06 -0.22 -0.04 1.21 0.95 3ddvA1 ILE 112 HG23 0.06 -0.06 -0.40 -0.04 0.93 0.48 3ddvA1 ILE 112 HD13 0.03 -0.02 -0.24 -0.04 0.88 0.61 3ddvA1 LEU 113 H 0.05 0.15 0.13 -0.55 8.37 8.15 3ddvA1 LEU 113 HA 0.05 0.19 0.81 -0.75 4.35 4.65 3ddvA1 LEU 113 HB2 -0.12 0.00 0.12 -0.04 1.64 1.60 3ddvA1 LEU 113 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 3ddvA1 LEU 113 HG -0.07 -0.02 0.06 -0.04 1.64 1.56 3ddvA1 LEU 113 HD13 -0.49 -0.01 -0.11 -0.04 0.93 0.28 3ddvA1 LEU 113 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 3ddvA1 ARG 114 H 0.10 0.62 0.35 -0.55 8.46 8.97 3ddvA1 ARG 114 HA 0.15 0.32 0.95 -0.75 4.34 5.00 3ddvA1 ARG 114 HB2 0.07 -0.00 -0.14 -0.04 1.90 1.78 3ddvA1 ARG 114 HB3 0.07 -0.10 -0.09 -0.04 1.80 1.63 3ddvA1 ARG 114 HG2 0.05 0.07 -0.52 -0.04 1.67 1.23 3ddvA1 ARG 114 HG3 0.04 0.03 -0.18 -0.04 1.67 1.52 3ddvA1 ARG 114 HD2 0.03 -0.02 -0.17 -0.04 3.22 3.02 3ddvA1 ARG 114 HD3 0.05 -0.04 -0.16 -0.04 3.22 3.02 3ddvA1 VAL 115 H 0.13 0.76 0.37 -0.55 8.24 8.95 3ddvA1 VAL 115 HA 0.07 0.34 1.14 -0.75 4.13 4.92 3ddvA1 VAL 115 HB 0.09 -0.07 0.12 -0.04 2.12 2.22 3ddvA1 VAL 115 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.81 3ddvA1 VAL 115 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.98 3ddvA1 ARG 116 H 0.03 0.61 0.44 -0.55 8.46 8.99 3ddvA1 ARG 116 HA -0.01 0.29 1.18 -0.75 4.34 5.04 3ddvA1 ARG 116 HB2 0.08 -0.05 0.11 -0.04 1.90 2.00 3ddvA1 ARG 116 HB3 0.19 0.03 -0.07 -0.04 1.80 1.91 3ddvA1 ARG 116 HG2 0.11 0.03 -0.04 -0.04 1.67 1.73 3ddvA1 ARG 116 HG3 0.07 -0.03 -0.34 -0.04 1.67 1.33 3ddvA1 ARG 116 HD2 0.09 -0.01 -0.12 -0.04 3.22 3.14 3ddvA1 ARG 116 HD3 0.21 0.02 -0.10 -0.04 3.22 3.31 3ddvA1 GLN 117 H -0.02 0.69 0.38 -0.55 8.47 8.97 3ddvA1 GLN 117 HA -0.02 0.32 0.92 -0.75 4.36 4.83 3ddvA1 GLN 117 HB2 -0.06 -0.04 -0.14 -0.04 2.15 1.87 3ddvA1 GLN 117 HB3 -0.10 -0.06 0.09 -0.04 2.02 1.91 3ddvA1 GLN 117 HG2 -0.12 0.03 -0.25 -0.04 2.40 2.02 3ddvA1 GLN 117 HG3 -0.06 0.00 -0.11 -0.04 2.39 2.18 3ddvA1 GLN 117 HE21 -0.06 0.00 -0.10 -0.04 6.97 6.77 3ddvA1 GLN 117 HE22 -0.05 -0.00 -0.13 -0.04 7.69 7.46 3ddvA1 VAL 118 H -0.06 0.48 0.34 -0.55 8.24 8.45 3ddvA1 VAL 118 HA -0.22 0.34 1.07 -0.75 4.13 4.56 3ddvA1 VAL 118 HB -0.14 -0.04 0.19 -0.04 2.12 2.09 3ddvA1 VAL 118 HG13 -0.75 0.04 -0.03 -0.04 0.97 0.19 3ddvA1 VAL 118 HG23 -0.10 -0.02 -0.07 -0.04 0.95 0.71 3ddvA1 SER 119 H -0.63 0.56 0.36 -0.55 8.46 8.20 3ddvA1 SER 119 HA -0.43 0.14 1.10 -0.75 4.49 4.55 3ddvA1 SER 119 HB2 -1.49 -0.03 0.02 -0.04 3.95 2.41 3ddvA1 SER 119 HB3 -0.47 0.03 0.06 -0.04 3.93 3.50 3ddvA1 TYR 120 H -0.27 0.66 0.30 -0.55 8.29 8.43 3ddvA1 TYR 120 HA -0.14 0.15 0.86 -0.75 4.56 4.67 3ddvA1 TYR 120 HB2 -0.68 -0.06 -0.07 -0.04 3.06 2.20 3ddvA1 TYR 120 HB3 -0.08 0.09 -0.24 -0.04 2.98 2.71 3ddvA1 TYR 120 HD2 -0.34 0.05 -0.38 -0.04 7.15 6.43 3ddvA1 TYR 120 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.74 3ddvA1 PHE 121 H 0.17 0.64 0.16 -0.55 8.34 8.75 3ddvA1 PHE 121 HA 0.10 0.21 0.74 -0.75 4.62 4.92 3ddvA1 PHE 121 HB2 0.08 -0.19 0.08 -0.04 3.15 3.08 3ddvA1 PHE 121 HB3 0.01 0.03 0.19 -0.04 3.06 3.25 3ddvA1 PHE 121 HD2 -0.07 0.07 -0.08 -0.04 7.28 7.16 3ddvA1 PHE 121 HE2 -0.31 0.01 -0.09 -0.04 7.38 6.95 3ddvA1 PHE 121 HZ -0.31 0.01 -0.10 -0.04 7.32 6.88 3ddvA1 GLU 122 H 0.23 0.45 0.25 -0.55 8.60 8.98 3ddvA1 GLU 122 HA 0.17 0.09 0.35 -0.75 4.29 4.15 3ddvA1 GLU 122 HB2 0.08 -0.08 0.13 -0.04 2.09 2.18 3ddvA1 GLU 122 HB3 0.08 -0.05 0.06 -0.04 1.99 2.03 3ddvA1 GLU 122 HG2 0.08 -0.07 0.05 -0.04 2.34 2.36 3ddvA1 GLU 122 HG3 0.13 0.31 0.10 -0.04 2.34 2.83 3ddvA1 ASN 123 H 0.14 0.06 -0.19 -0.55 8.53 8.00 3ddvA1 ASN 123 HA 0.07 0.06 0.32 -0.75 4.76 4.46 3ddvA1 ASN 123 HB2 0.06 0.02 0.08 -0.04 2.88 3.00 3ddvA1 ASN 123 HB3 0.04 -0.01 0.10 -0.04 2.79 2.88 3ddvA1 ASN 123 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 3ddvA1 ASN 123 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 3ddvA1 GLY 124 H 0.20 0.65 -0.46 -0.55 8.43 8.28 3ddvA1 GLY 124 HA2 0.07 0.01 0.26 -0.51 4.01 3.84 3ddvA1 GLY 124 HA3 0.05 0.13 0.75 -0.51 4.01 4.43 3ddvA1 LEU 125 H 0.25 -0.04 -0.10 -0.55 8.37 7.94 3ddvA1 LEU 125 HA 0.21 0.17 0.43 -0.75 4.35 4.41 3ddvA1 LEU 125 HB2 0.21 -0.05 0.05 -0.04 1.64 1.81 3ddvA1 LEU 125 HB3 0.53 -0.11 0.07 -0.04 1.64 2.08 3ddvA1 LEU 125 HG 0.24 0.29 -0.12 -0.04 1.64 2.00 3ddvA1 LEU 125 HD13 0.12 0.00 0.05 -0.04 0.93 1.05 3ddvA1 LEU 125 HD23 0.25 -0.04 -0.04 -0.04 0.89 1.03 3ddvA1 PRO 126 HA -0.37 0.09 0.64 -0.51 4.44 4.29 3ddvA1 PRO 126 HB2 -0.12 -0.06 0.14 -0.04 2.28 2.20 3ddvA1 PRO 126 HB3 -0.28 0.05 0.16 -0.04 2.02 1.91 3ddvA1 PRO 126 HG2 0.07 0.05 -0.28 -0.04 2.03 1.83 3ddvA1 PRO 126 HG3 0.30 0.03 0.05 -0.04 2.03 2.37 3ddvA1 PRO 126 HD2 0.13 0.13 0.22 -0.04 3.68 4.12 3ddvA1 PRO 126 HD3 0.19 0.12 0.29 -0.04 3.65 4.21 3ddvA1 PHE 127 H -0.57 0.57 0.44 -0.55 8.34 8.23 3ddvA1 PHE 127 HA -0.13 0.20 0.90 -0.75 4.62 4.84 3ddvA1 PHE 127 HB2 -0.20 -0.04 0.17 -0.04 3.15 3.04 3ddvA1 PHE 127 HB3 -0.74 0.03 -0.14 -0.04 3.06 2.17 3ddvA1 PHE 127 HD2 -0.66 -0.01 -0.15 -0.04 7.28 6.41 3ddvA1 PHE 127 HE2 -0.26 0.05 -0.29 -0.04 7.38 6.84 3ddvA1 PHE 127 HZ -0.17 -0.07 -0.12 -0.04 7.32 6.93 3ddvA1 GLU 128 H -0.62 0.27 0.27 -0.55 8.60 7.97 3ddvA1 GLU 128 HA -0.17 0.28 0.48 -0.75 4.29 4.13 3ddvA1 GLU 128 HB2 -0.26 0.21 0.06 -0.04 2.09 2.06 3ddvA1 GLU 128 HB3 -0.64 -0.12 0.00 -0.04 1.99 1.19 3ddvA1 GLU 128 HG2 -0.21 -0.04 -0.30 -0.04 2.34 1.75 3ddvA1 GLU 128 HG3 -0.15 0.01 -0.09 -0.04 2.34 2.07 3ddvA1 TYR 129 H -0.07 0.55 0.30 -0.55 8.29 8.52 3ddvA1 TYR 129 HA -0.22 0.33 1.19 -0.75 4.56 5.11 3ddvA1 TYR 129 HB2 -0.16 0.06 -0.10 -0.04 3.06 2.82 3ddvA1 TYR 129 HB3 -0.13 -0.04 0.16 -0.04 2.98 2.93 3ddvA1 TYR 129 HD2 -0.10 0.08 -0.05 -0.04 7.15 7.04 3ddvA1 TYR 129 HE2 -0.04 -0.10 -0.19 -0.04 6.85 6.48 3ddvA1 VAL 130 H -0.13 0.77 0.40 -0.55 8.24 8.72 3ddvA1 VAL 130 HA -0.36 0.37 1.38 -0.75 4.13 4.76 3ddvA1 VAL 130 HB -0.22 -0.01 0.04 -0.04 2.12 1.89 3ddvA1 VAL 130 HG13 -0.17 -0.01 -0.11 -0.04 0.97 0.64 3ddvA1 VAL 130 HG23 -0.18 -0.02 -0.21 -0.04 0.95 0.50 3ddvA1 ARG 131 H -0.33 0.70 0.40 -0.55 8.46 8.68 3ddvA1 ARG 131 HA -0.17 0.33 1.15 -0.75 4.34 4.90 3ddvA1 ARG 131 HB2 -0.25 -0.07 0.23 -0.04 1.90 1.76 3ddvA1 ARG 131 HB3 -0.13 0.01 0.02 -0.04 1.80 1.65 3ddvA1 ARG 131 HG2 -0.25 -0.00 -0.10 -0.04 1.67 1.27 3ddvA1 ARG 131 HG3 -0.89 0.01 -0.56 -0.04 1.67 0.18 3ddvA1 ARG 131 HD2 -0.23 -0.04 -0.06 -0.04 3.22 2.84 3ddvA1 ARG 131 HD3 -0.39 -0.06 -0.14 -0.04 3.22 2.59 3ddvA1 THR 132 H -0.07 0.63 0.32 -0.55 8.28 8.62 3ddvA1 THR 132 HA -0.18 0.32 1.19 -0.75 4.39 4.97 3ddvA1 THR 132 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 3ddvA1 THR 132 HG23 -0.36 0.00 -0.25 -0.04 1.22 0.57 3ddvA1 GLN 133 H -0.15 0.60 0.36 -0.55 8.47 8.74 3ddvA1 GLN 133 HA 0.08 0.26 0.93 -0.75 4.36 4.87 3ddvA1 GLN 133 HB2 0.06 -0.04 -0.18 -0.04 2.15 1.94 3ddvA1 GLN 133 HB3 0.12 0.02 0.16 -0.04 2.02 2.28 3ddvA1 GLN 133 HG2 0.06 -0.02 -0.17 -0.04 2.40 2.22 3ddvA1 GLN 133 HG3 0.06 0.11 -0.11 -0.04 2.39 2.41 3ddvA1 GLN 133 HE21 0.08 -0.06 -0.09 -0.04 6.97 6.86 3ddvA1 GLN 133 HE22 0.09 0.04 -0.13 -0.04 7.69 7.66 3ddvA1 TYR 134 H 0.20 0.56 0.25 -0.55 8.29 8.76 3ddvA1 TYR 134 HA -0.19 0.13 0.79 -0.75 4.56 4.54 3ddvA1 TYR 134 HB2 -0.14 -0.11 0.16 -0.04 3.06 2.93 3ddvA1 TYR 134 HB3 -0.49 0.22 -0.04 -0.04 2.98 2.64 3ddvA1 TYR 134 HD2 -0.66 0.15 -0.05 -0.04 7.15 6.55 3ddvA1 TYR 134 HE2 -0.06 -0.02 -0.14 -0.04 6.85 6.59 3ddvA1 ALA 135 H -0.08 0.60 0.18 -0.55 8.40 8.56 3ddvA1 ALA 135 HA 0.09 -0.10 0.40 -0.75 4.34 3.98 3ddvA1 ALA 135 HB3 0.16 0.01 0.00 -0.04 1.41 1.54 3ddvA1 GLY 136 H 0.11 -0.02 0.11 -0.55 8.43 8.08 3ddvA1 GLY 136 HA2 0.09 -0.09 0.46 -0.51 4.01 3.96 3ddvA1 GLY 136 HA3 0.12 0.35 0.54 -0.51 4.01 4.51 3ddvA1 SER 137 H 0.08 0.02 0.14 -0.55 8.46 8.15 3ddvA1 SER 137 HA 0.03 0.05 0.41 -0.75 4.49 4.23 3ddvA1 SER 137 HB2 0.05 0.04 0.23 -0.04 3.95 4.23 3ddvA1 SER 137 HB3 0.04 0.02 0.35 -0.04 3.93 4.30 3ddvA1 ARG 138 H -0.00 0.21 -0.03 -0.55 8.46 8.08 3ddvA1 ARG 138 HA -0.07 -0.01 0.33 -0.75 4.34 3.84 3ddvA1 ARG 138 HB2 -0.08 -0.08 0.28 -0.04 1.90 1.98 3ddvA1 ARG 138 HB3 -0.04 0.80 0.79 -0.04 1.80 3.31 3ddvA1 ARG 138 HG2 -0.54 0.03 -0.49 -0.04 1.67 0.64 3ddvA1 ARG 138 HG3 -0.28 -0.09 -0.07 -0.04 1.67 1.20 3ddvA1 ARG 138 HD2 -0.13 -0.05 0.04 -0.04 3.22 3.03 3ddvA1 ARG 138 HD3 -0.13 0.20 -0.01 -0.04 3.22 3.24 3ddvA1 PHE 139 H 0.13 0.22 -0.54 -0.55 8.34 7.59 3ddvA1 PHE 139 HA -0.13 0.09 0.47 -0.75 4.62 4.29 3ddvA1 PHE 139 HB2 -0.14 0.08 0.04 -0.04 3.15 3.09 3ddvA1 PHE 139 HB3 -0.45 -0.06 -0.09 -0.04 3.06 2.42 3ddvA1 PHE 139 HD2 -0.06 0.25 0.01 -0.04 7.28 7.44 3ddvA1 PHE 139 HE2 0.08 0.03 0.10 -0.04 7.38 7.54 3ddvA1 PHE 139 HZ 0.09 -0.03 0.08 -0.04 7.32 7.42 3ddvA1 GLU 140 H -0.11 0.28 0.23 -0.55 8.60 8.45 3ddvA1 GLU 140 HA -0.19 0.10 0.87 -0.75 4.29 4.31 3ddvA1 GLU 140 HB2 -0.06 -0.00 0.04 -0.04 2.09 2.02 3ddvA1 GLU 140 HB3 -0.01 0.03 -0.14 -0.04 1.99 1.82 3ddvA1 GLU 140 HG2 -0.04 -0.01 -0.05 -0.04 2.34 2.20 3ddvA1 GLU 140 HG3 -0.06 0.12 -0.26 -0.04 2.34 2.09 3ddvA1 PHE 141 H -0.07 0.18 0.18 -0.55 8.34 8.08 3ddvA1 PHE 141 HA 0.05 0.24 0.98 -0.75 4.62 5.13 3ddvA1 PHE 141 HB2 -0.01 -0.03 -0.03 -0.04 3.15 3.04 3ddvA1 PHE 141 HB3 0.00 -0.00 -0.05 -0.04 3.06 2.97 3ddvA1 PHE 141 HD2 -0.04 0.03 -0.00 -0.04 7.28 7.22 3ddvA1 PHE 141 HE2 -0.17 0.00 -0.09 -0.04 7.38 7.08 3ddvA1 PHE 141 HZ -0.70 0.01 -0.12 -0.04 7.32 6.47 3ddvA1 TYR 142 H 0.30 0.24 0.10 -0.55 8.29 8.38 3ddvA1 TYR 142 HA 0.06 0.15 0.91 -0.75 4.56 4.92 3ddvA1 TYR 142 HB2 0.05 0.02 -0.22 -0.04 3.06 2.87 3ddvA1 TYR 142 HB3 0.06 0.00 0.11 -0.04 2.98 3.11 3ddvA1 TYR 142 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.08 3ddvA1 TYR 142 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 3ddvA1 LEU 143 H -0.30 0.18 0.17 -0.55 8.37 7.87 3ddvA1 LEU 143 HA -0.17 0.19 0.90 -0.75 4.35 4.52 3ddvA1 LEU 143 HB2 -0.13 -0.01 -0.01 -0.04 1.64 1.45 3ddvA1 LEU 143 HB3 -0.11 0.02 0.01 -0.04 1.64 1.53 3ddvA1 LEU 143 HG -0.07 0.04 -0.06 -0.04 1.64 1.51 3ddvA1 LEU 143 HD13 -0.00 0.02 -0.35 -0.04 0.93 0.56 3ddvA1 LEU 143 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3ddvA1 GLU 144 H -0.13 0.25 0.18 -0.55 8.60 8.35 3ddvA1 GLU 144 HA -0.16 0.13 0.78 -0.75 4.29 4.28 3ddvA1 GLU 144 HB2 -0.10 -0.02 -0.08 -0.04 2.09 1.85 3ddvA1 GLU 144 HB3 -0.05 0.01 -0.02 -0.04 1.99 1.89 3ddvA1 GLU 144 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.25 3ddvA1 GLU 144 HG3 -0.04 -0.00 0.04 -0.04 2.34 2.30 3ddvA1 LYS 145 H -0.05 0.17 0.05 -0.55 8.42 8.04 3ddvA1 LYS 145 HA -0.03 0.24 0.70 -0.75 4.32 4.47 3ddvA1 LYS 145 HB2 -0.03 0.00 0.01 -0.04 1.87 1.81 3ddvA1 LYS 145 HB3 -0.02 0.03 0.05 -0.04 1.79 1.80 3ddvA1 LYS 145 HG2 -0.04 0.11 -0.13 -0.04 1.46 1.35 3ddvA1 LYS 145 HG3 -0.06 -0.12 -0.63 -0.04 1.46 0.61 3ddvA1 LYS 145 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 3ddvA1 LYS 145 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.59 3ddvA1 LYS 145 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 3ddvA1 LYS 145 HE3 -0.05 -0.03 -0.14 -0.04 2.99 2.73