============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 3 0.900 180.120 41.065 151.667 -99.200 -91.000 PHE 52 1.000 153.366 26.562 84.786 -99.200 -91.000 TYR 63 0.840 147.205 20.297 72.781 -99.200 -91.000 TRP 64 1.040 138.522 15.908 77.433 -99.200 -91.000 TRP6 64 1.020 136.561 17.205 77.550 -99.200 -91.000 TRP 65 1.040 136.484 21.502 74.366 -99.200 -91.000 TRP6 65 1.020 136.080 23.770 73.853 -99.200 -91.000 TYR 88 0.840 129.592 -0.825 47.224 -99.200 -91.000 PHE 89 1.000 132.698 -7.528 51.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hd7A1 GLY 26 HA2 0.03 0.05 0.18 -0.51 4.01 3.77 3hd7A1 GLY 26 HA3 0.04 0.06 0.14 -0.51 4.01 3.73 3hd7A1 SER 27 H 0.13 0.26 0.14 -0.55 8.46 8.44 3hd7A1 SER 27 HA 0.03 0.10 0.80 -0.75 4.49 4.66 3hd7A1 SER 27 HB2 0.06 0.06 0.10 -0.04 3.95 4.12 3hd7A1 SER 27 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.99 3hd7A1 HIS 28 H 0.29 0.32 -0.11 -0.55 8.41 8.37 3hd7A1 HIS 28 HA -0.00 0.06 0.51 -0.75 4.63 4.44 3hd7A1 HIS 28 HB2 -0.00 0.13 0.09 -0.04 3.26 3.44 3hd7A1 HIS 28 HB3 -0.00 0.03 0.21 -0.04 3.20 3.39 3hd7A1 HIS 28 HD2 -0.00 0.02 0.04 -0.04 6.97 6.98 3hd7A1 HIS 28 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 3hd7A1 MET 29 H 0.04 -0.03 -1.02 -0.55 8.47 6.91 3hd7A1 MET 29 HA 0.03 0.16 0.66 -0.75 4.52 4.61 3hd7A1 MET 29 HB2 0.04 0.04 -0.28 -0.04 2.15 1.91 3hd7A1 MET 29 HB3 0.02 0.07 -0.07 -0.04 2.03 2.01 3hd7A1 MET 29 HG2 0.02 0.03 -0.01 -0.04 2.63 2.63 3hd7A1 MET 29 HG3 0.02 -0.05 0.04 -0.04 2.56 2.53 3hd7A1 MET 29 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 3hd7A1 ARG 30 H 0.01 0.14 0.10 -0.55 8.46 8.16 3hd7A1 ARG 30 HA 0.00 0.14 0.69 -0.75 4.34 4.41 3hd7A1 ARG 30 HB2 -0.00 0.02 0.27 -0.04 1.90 2.15 3hd7A1 ARG 30 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 3hd7A1 ARG 30 HG2 0.01 0.04 0.08 -0.04 1.67 1.75 3hd7A1 ARG 30 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 3hd7A1 ARG 30 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.22 3hd7A1 ARG 30 HD3 0.00 -0.01 0.07 -0.04 3.22 3.23 3hd7A1 ARG 31 H -0.02 0.48 0.13 -0.55 8.46 8.50 3hd7A1 ARG 31 HA -0.03 0.08 0.49 -0.75 4.34 4.13 3hd7A1 ARG 31 HB2 -0.07 -0.03 0.10 -0.04 1.90 1.86 3hd7A1 ARG 31 HB3 -0.06 0.02 0.01 -0.04 1.80 1.72 3hd7A1 ARG 31 HG2 -0.07 -0.01 0.06 -0.04 1.67 1.62 3hd7A1 ARG 31 HG3 -0.08 0.16 0.14 -0.04 1.67 1.85 3hd7A1 ARG 31 HD2 -0.32 -0.02 -0.06 -0.04 3.22 2.79 3hd7A1 ARG 31 HD3 -0.15 0.01 -0.00 -0.04 3.22 3.04 3hd7A1 LEU 32 H -0.01 0.10 -0.46 -0.55 8.37 7.46 3hd7A1 LEU 32 HA -0.01 0.07 0.53 -0.75 4.35 4.19 3hd7A1 LEU 32 HB2 0.01 0.14 0.03 -0.04 1.64 1.78 3hd7A1 LEU 32 HB3 0.00 0.02 0.00 -0.04 1.64 1.62 3hd7A1 LEU 32 HG 0.02 0.01 -0.11 -0.04 1.64 1.51 3hd7A1 LEU 32 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 3hd7A1 LEU 32 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 3hd7A1 GLN 33 H -0.00 0.38 -0.23 -0.55 8.47 8.07 3hd7A1 GLN 33 HA -0.00 0.06 0.48 -0.75 4.36 4.14 3hd7A1 GLN 33 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 3hd7A1 GLN 33 HB3 0.00 0.00 0.19 -0.04 2.02 2.17 3hd7A1 GLN 33 HG2 -0.00 -0.00 -0.04 -0.04 2.40 2.31 3hd7A1 GLN 33 HG3 0.00 -0.02 0.12 -0.04 2.39 2.45 3hd7A1 GLN 33 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 3hd7A1 GLN 33 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 3hd7A1 GLN 34 H -0.01 0.32 -0.47 -0.55 8.47 7.76 3hd7A1 GLN 34 HA -0.01 0.13 0.82 -0.75 4.36 4.55 3hd7A1 GLN 34 HB2 -0.01 0.02 0.23 -0.04 2.15 2.35 3hd7A1 GLN 34 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.95 3hd7A1 GLN 34 HG2 -0.01 0.14 -0.00 -0.04 2.40 2.48 3hd7A1 GLN 34 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.25 3hd7A1 GLN 34 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 3hd7A1 GLN 34 HE22 -0.00 0.00 -0.14 -0.04 7.69 7.51 3hd7A1 THR 35 H -0.01 0.72 0.17 -0.55 8.28 8.61 3hd7A1 THR 35 HA -0.01 0.00 0.41 -0.75 4.39 4.04 3hd7A1 THR 35 HB -0.01 0.08 0.20 -0.04 4.32 4.55 3hd7A1 THR 35 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 3hd7A1 GLN 36 H -0.00 0.55 -0.24 -0.55 8.47 8.23 3hd7A1 GLN 36 HA -0.00 0.00 0.48 -0.75 4.36 4.09 3hd7A1 GLN 36 HB2 -0.00 0.01 0.11 -0.04 2.15 2.23 3hd7A1 GLN 36 HB3 -0.00 0.09 0.06 -0.04 2.02 2.12 3hd7A1 GLN 36 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 3hd7A1 GLN 36 HG3 -0.00 -0.03 -0.13 -0.04 2.39 2.19 3hd7A1 GLN 36 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 3hd7A1 GLN 36 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 3hd7A1 ALA 37 H -0.00 0.22 -0.53 -0.55 8.40 7.54 3hd7A1 ALA 37 HA -0.00 0.01 0.50 -0.75 4.34 4.09 3hd7A1 ALA 37 HB3 -0.00 0.08 0.18 -0.04 1.41 1.63 3hd7A1 GLN 38 H -0.00 0.58 -0.04 -0.55 8.47 8.46 3hd7A1 GLN 38 HA -0.00 0.01 0.41 -0.75 4.36 4.02 3hd7A1 GLN 38 HB2 -0.01 0.10 0.20 -0.04 2.15 2.40 3hd7A1 GLN 38 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.94 3hd7A1 GLN 38 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 3hd7A1 GLN 38 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 3hd7A1 GLN 38 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3hd7A1 GLN 38 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 3hd7A1 VAL 39 H -0.00 0.56 -0.09 -0.55 8.24 8.16 3hd7A1 VAL 39 HA -0.00 -0.03 0.32 -0.75 4.13 3.67 3hd7A1 VAL 39 HB -0.00 0.10 0.19 -0.04 2.12 2.37 3hd7A1 VAL 39 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 3hd7A1 VAL 39 HG23 -0.00 0.01 0.06 -0.04 0.95 0.97 3hd7A1 ASP 40 H -0.00 0.58 -0.06 -0.55 8.40 8.37 3hd7A1 ASP 40 HA -0.00 -0.03 0.41 -0.75 4.63 4.26 3hd7A1 ASP 40 HB2 -0.00 0.17 0.16 -0.04 2.71 2.99 3hd7A1 ASP 40 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.65 3hd7A1 GLU 41 H -0.00 0.51 -0.37 -0.55 8.60 8.19 3hd7A1 GLU 41 HA -0.00 -0.02 0.41 -0.75 4.29 3.93 3hd7A1 GLU 41 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 3hd7A1 GLU 41 HB3 -0.00 0.30 0.27 -0.04 1.99 2.51 3hd7A1 GLU 41 HG2 -0.00 -0.05 -0.23 -0.04 2.34 2.02 3hd7A1 GLU 41 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 3hd7A1 VAL 42 H -0.00 0.54 0.09 -0.55 8.24 8.31 3hd7A1 VAL 42 HA -0.00 0.01 0.51 -0.75 4.13 3.89 3hd7A1 VAL 42 HB -0.00 0.09 0.12 -0.04 2.12 2.29 3hd7A1 VAL 42 HG13 -0.00 -0.02 -0.00 -0.04 0.97 0.91 3hd7A1 VAL 42 HG23 -0.00 0.05 0.02 -0.04 0.95 0.98 3hd7A1 VAL 43 H -0.00 0.66 -0.15 -0.55 8.24 8.20 3hd7A1 VAL 43 HA -0.00 0.01 0.58 -0.75 4.13 3.96 3hd7A1 VAL 43 HB -0.00 0.15 0.13 -0.04 2.12 2.35 3hd7A1 VAL 43 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 3hd7A1 VAL 43 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 3hd7A1 ASP 44 H -0.00 0.63 -0.01 -0.55 8.40 8.46 3hd7A1 ASP 44 HA -0.00 -0.00 0.50 -0.75 4.63 4.37 3hd7A1 ASP 44 HB2 -0.00 0.15 0.23 -0.04 2.71 3.04 3hd7A1 ASP 44 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.65 3hd7A1 ILE 45 H -0.00 0.43 -0.30 -0.55 8.25 7.82 3hd7A1 ILE 45 HA -0.00 0.03 0.54 -0.75 4.18 4.00 3hd7A1 ILE 45 HB -0.00 0.17 0.26 -0.04 1.89 2.28 3hd7A1 ILE 45 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 3hd7A1 ILE 45 HG13 -0.00 0.11 0.08 -0.04 1.21 1.35 3hd7A1 ILE 45 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 3hd7A1 ILE 45 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 3hd7A1 MET 46 H -0.00 0.56 -0.00 -0.55 8.47 8.48 3hd7A1 MET 46 HA -0.00 -0.03 0.38 -0.75 4.52 4.11 3hd7A1 MET 46 HB2 -0.00 0.08 0.15 -0.04 2.15 2.34 3hd7A1 MET 46 HB3 -0.00 -0.05 0.07 -0.04 2.03 2.01 3hd7A1 MET 46 HG2 -0.00 0.37 0.17 -0.04 2.63 3.13 3hd7A1 MET 46 HG3 -0.00 -0.04 0.03 -0.04 2.56 2.51 3hd7A1 MET 46 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 3hd7A1 ARG 47 H -0.00 0.50 -0.30 -0.55 8.46 8.11 3hd7A1 ARG 47 HA -0.00 0.02 0.51 -0.75 4.34 4.12 3hd7A1 ARG 47 HB2 -0.00 0.17 0.14 -0.04 1.90 2.17 3hd7A1 ARG 47 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.72 3hd7A1 ARG 47 HG2 -0.00 -0.06 0.05 -0.04 1.67 1.62 3hd7A1 ARG 47 HG3 -0.00 0.23 0.07 -0.04 1.67 1.93 3hd7A1 ARG 47 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 3hd7A1 ARG 47 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 3hd7A1 VAL 48 H -0.00 0.40 -0.16 -0.55 8.24 7.93 3hd7A1 VAL 48 HA -0.00 0.02 0.52 -0.75 4.13 3.91 3hd7A1 VAL 48 HB -0.00 0.27 0.28 -0.04 2.12 2.63 3hd7A1 VAL 48 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.77 3hd7A1 VAL 48 HG23 -0.00 0.00 0.09 -0.04 0.95 1.00 3hd7A1 ASN 49 H -0.00 0.50 -0.05 -0.55 8.53 8.43 3hd7A1 ASN 49 HA -0.00 0.00 0.38 -0.75 4.76 4.39 3hd7A1 ASN 49 HB2 -0.00 0.05 0.14 -0.04 2.88 3.03 3hd7A1 ASN 49 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.76 3hd7A1 ASN 49 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.95 3hd7A1 ASN 49 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.67 3hd7A1 VAL 50 H -0.00 0.51 -0.36 -0.55 8.24 7.84 3hd7A1 VAL 50 HA -0.00 0.05 0.69 -0.75 4.13 4.11 3hd7A1 VAL 50 HB -0.00 0.16 0.14 -0.04 2.12 2.38 3hd7A1 VAL 50 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.91 3hd7A1 VAL 50 HG23 -0.00 0.09 0.06 -0.04 0.95 1.05 3hd7A1 ASP 51 H -0.00 0.42 -0.14 -0.55 8.40 8.13 3hd7A1 ASP 51 HA -0.00 0.04 0.59 -0.75 4.63 4.50 3hd7A1 ASP 51 HB2 -0.00 0.20 0.24 -0.04 2.71 3.11 3hd7A1 ASP 51 HB3 -0.00 -0.06 0.08 -0.04 2.70 2.68 3hd7A1 LYS 52 H -0.00 0.39 -0.19 -0.55 8.42 8.07 3hd7A1 LYS 52 HA -0.00 0.07 0.58 -0.75 4.32 4.21 3hd7A1 LYS 52 HB2 -0.00 0.12 0.13 -0.04 1.87 2.07 3hd7A1 LYS 52 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 3hd7A1 LYS 52 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 3hd7A1 LYS 52 HG3 -0.00 0.15 0.02 -0.04 1.46 1.58 3hd7A1 LYS 52 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.55 3hd7A1 LYS 52 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3hd7A1 LYS 52 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3hd7A1 LYS 52 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 3hd7A1 VAL 53 H -0.00 0.41 -0.14 -0.55 8.24 7.96 3hd7A1 VAL 53 HA -0.00 0.05 0.58 -0.75 4.13 4.01 3hd7A1 VAL 53 HB -0.00 0.09 0.26 -0.04 2.12 2.43 3hd7A1 VAL 53 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 3hd7A1 VAL 53 HG23 -0.00 0.00 0.06 -0.04 0.95 0.98 3hd7A1 LEU 54 H -0.00 0.52 -0.25 -0.55 8.37 8.10 3hd7A1 LEU 54 HA -0.00 0.03 0.43 -0.75 4.35 4.05 3hd7A1 LEU 54 HB2 -0.00 0.41 0.30 -0.04 1.64 2.31 3hd7A1 LEU 54 HB3 -0.00 0.02 0.04 -0.04 1.64 1.66 3hd7A1 LEU 54 HG -0.00 -0.01 0.03 -0.04 1.64 1.63 3hd7A1 LEU 54 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.93 3hd7A1 LEU 54 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.88 3hd7A1 GLU 55 H -0.00 0.36 -0.37 -0.55 8.60 8.04 3hd7A1 GLU 55 HA -0.00 0.05 0.69 -0.75 4.29 4.27 3hd7A1 GLU 55 HB2 -0.00 0.15 0.19 -0.04 2.09 2.38 3hd7A1 GLU 55 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.91 3hd7A1 GLU 55 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.32 3hd7A1 GLU 55 HG3 -0.00 0.16 0.10 -0.04 2.34 2.56 3hd7A1 ARG 56 H -0.00 0.41 -0.22 -0.55 8.46 8.11 3hd7A1 ARG 56 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 3hd7A1 ARG 56 HB2 -0.00 0.16 0.22 -0.04 1.90 2.24 3hd7A1 ARG 56 HB3 -0.00 0.09 0.07 -0.04 1.80 1.92 3hd7A1 ARG 56 HG2 -0.00 -0.06 0.10 -0.04 1.67 1.67 3hd7A1 ARG 56 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.68 3hd7A1 ARG 56 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 3hd7A1 ARG 56 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 3hd7A1 ASP 57 H -0.00 0.30 -0.62 -0.55 8.40 7.52 3hd7A1 ASP 57 HA -0.00 0.07 0.58 -0.75 4.63 4.52 3hd7A1 ASP 57 HB2 -0.00 0.10 0.11 -0.04 2.71 2.88 3hd7A1 ASP 57 HB3 -0.00 0.13 0.09 -0.04 2.70 2.88 3hd7A1 GLN 58 H -0.00 0.31 -0.11 -0.55 8.47 8.12 3hd7A1 GLN 58 HA -0.00 0.06 0.57 -0.75 4.36 4.24 3hd7A1 GLN 58 HB2 -0.00 0.06 0.24 -0.04 2.15 2.41 3hd7A1 GLN 58 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 3hd7A1 GLN 58 HG2 -0.00 -0.03 0.06 -0.04 2.40 2.39 3hd7A1 GLN 58 HG3 -0.00 0.10 0.15 -0.04 2.39 2.60 3hd7A1 GLN 58 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 3hd7A1 GLN 58 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 3hd7A1 LYS 59 H -0.00 0.78 0.14 -0.55 8.42 8.78 3hd7A1 LYS 59 HA -0.00 0.02 0.42 -0.75 4.32 4.00 3hd7A1 LYS 59 HB2 -0.00 0.04 0.03 -0.04 1.87 1.90 3hd7A1 LYS 59 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 3hd7A1 LYS 59 HG2 -0.00 0.31 0.13 -0.04 1.46 1.85 3hd7A1 LYS 59 HG3 -0.00 -0.03 -0.08 -0.04 1.46 1.31 3hd7A1 LYS 59 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3hd7A1 LYS 59 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 3hd7A1 LYS 59 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 3hd7A1 LYS 59 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3hd7A1 LEU 60 H -0.00 0.28 -0.66 -0.55 8.37 7.45 3hd7A1 LEU 60 HA -0.00 0.03 0.49 -0.75 4.35 4.11 3hd7A1 LEU 60 HB2 -0.00 0.46 0.25 -0.04 1.64 2.31 3hd7A1 LEU 60 HB3 -0.00 0.03 0.12 -0.04 1.64 1.75 3hd7A1 LEU 60 HG -0.00 -0.08 0.02 -0.04 1.64 1.54 3hd7A1 LEU 60 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 3hd7A1 LEU 60 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3hd7A1 SER 61 H -0.00 0.50 -0.13 -0.55 8.46 8.28 3hd7A1 SER 61 HA -0.00 0.01 0.52 -0.75 4.49 4.27 3hd7A1 SER 61 HB2 -0.00 0.16 0.22 -0.04 3.95 4.29 3hd7A1 SER 61 HB3 -0.00 0.03 0.19 -0.04 3.93 4.10 3hd7A1 GLU 62 H -0.00 0.53 -0.24 -0.55 8.60 8.35 3hd7A1 GLU 62 HA -0.00 0.05 0.55 -0.75 4.29 4.14 3hd7A1 GLU 62 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 3hd7A1 GLU 62 HB3 -0.00 0.12 0.09 -0.04 1.99 2.16 3hd7A1 GLU 62 HG2 -0.00 -0.04 -0.11 -0.04 2.34 2.15 3hd7A1 GLU 62 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.34 3hd7A1 LEU 63 H -0.00 0.35 -0.29 -0.55 8.37 7.87 3hd7A1 LEU 63 HA -0.00 0.04 0.58 -0.75 4.35 4.20 3hd7A1 LEU 63 HB2 -0.00 0.10 0.14 -0.04 1.64 1.84 3hd7A1 LEU 63 HB3 -0.00 0.13 0.11 -0.04 1.64 1.83 3hd7A1 LEU 63 HG -0.00 -0.07 0.01 -0.04 1.64 1.54 3hd7A1 LEU 63 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.91 3hd7A1 LEU 63 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 3hd7A1 ASP 64 H -0.00 0.38 -0.26 -0.55 8.40 7.97 3hd7A1 ASP 64 HA -0.00 0.05 0.53 -0.75 4.63 4.46 3hd7A1 ASP 64 HB2 -0.00 0.06 0.14 -0.04 2.71 2.86 3hd7A1 ASP 64 HB3 -0.00 0.16 0.12 -0.04 2.70 2.94 3hd7A1 ASP 65 H -0.00 0.28 -0.49 -0.55 8.40 7.64 3hd7A1 ASP 65 HA -0.00 0.08 0.56 -0.75 4.63 4.50 3hd7A1 ASP 65 HB2 -0.00 0.22 0.19 -0.04 2.71 3.08 3hd7A1 ASP 65 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.65 3hd7A1 ARG 66 H -0.00 0.38 -0.01 -0.55 8.46 8.28 3hd7A1 ARG 66 HA -0.01 0.07 0.47 -0.75 4.34 4.12 3hd7A1 ARG 66 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 3hd7A1 ARG 66 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.81 3hd7A1 ARG 66 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3hd7A1 ARG 66 HG3 -0.01 0.21 0.12 -0.04 1.67 1.96 3hd7A1 ARG 66 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 3hd7A1 ARG 66 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 3hd7A1 ALA 67 H -0.00 0.34 -0.49 -0.55 8.40 7.69 3hd7A1 ALA 67 HA -0.00 0.07 0.54 -0.75 4.34 4.19 3hd7A1 ALA 67 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 3hd7A1 ASP 68 H -0.00 0.37 -0.21 -0.55 8.40 8.00 3hd7A1 ASP 68 HA -0.00 0.06 0.65 -0.75 4.63 4.59 3hd7A1 ASP 68 HB2 -0.00 0.14 0.18 -0.04 2.71 2.99 3hd7A1 ASP 68 HB3 -0.00 0.09 0.15 -0.04 2.70 2.90 3hd7A1 ALA 69 H -0.00 0.62 -0.05 -0.55 8.40 8.43 3hd7A1 ALA 69 HA 0.00 0.04 0.56 -0.75 4.34 4.19 3hd7A1 ALA 69 HB3 -0.00 -0.00 0.15 -0.04 1.41 1.51 3hd7A1 LEU 70 H -0.00 0.05 -1.06 -0.55 8.37 6.81 3hd7A1 LEU 70 HA -0.01 0.15 0.91 -0.75 4.35 4.65 3hd7A1 LEU 70 HB2 -0.01 0.43 0.03 -0.04 1.64 2.05 3hd7A1 LEU 70 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 3hd7A1 LEU 70 HG -0.02 -0.07 -0.03 -0.04 1.64 1.48 3hd7A1 LEU 70 HD13 -0.02 -0.02 0.09 -0.04 0.93 0.94 3hd7A1 LEU 70 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 3hd7A1 GLN 71 H 0.00 0.44 0.11 -0.55 8.47 8.47 3hd7A1 GLN 71 HA 0.01 0.06 0.50 -0.75 4.36 4.18 3hd7A1 GLN 71 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 3hd7A1 GLN 71 HB3 0.00 0.12 0.22 -0.04 2.02 2.32 3hd7A1 GLN 71 HG2 0.00 0.02 0.13 -0.04 2.40 2.50 3hd7A1 GLN 71 HG3 0.00 0.09 0.21 -0.04 2.39 2.65 3hd7A1 GLN 71 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 3hd7A1 GLN 71 HE22 0.00 0.09 0.01 -0.04 7.69 7.76 3hd7A1 ALA 72 H 0.01 0.23 -0.33 -0.55 8.40 7.76 3hd7A1 ALA 72 HA 0.01 0.12 0.56 -0.75 4.34 4.28 3hd7A1 ALA 72 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3hd7A1 GLY 73 H 0.01 0.19 -0.24 -0.55 8.43 7.85 3hd7A1 GLY 73 HA2 0.03 0.05 0.44 -0.51 4.01 4.02 3hd7A1 GLY 73 HA3 0.01 0.14 0.30 -0.51 4.01 3.95 3hd7A1 ALA 74 H 0.02 0.46 -0.42 -0.55 8.40 7.92 3hd7A1 ALA 74 HA 0.09 0.08 0.65 -0.75 4.34 4.41 3hd7A1 ALA 74 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 3hd7A1 SER 75 H 0.03 0.35 -0.29 -0.55 8.46 8.01 3hd7A1 SER 75 HA 0.03 0.05 0.62 -0.75 4.49 4.44 3hd7A1 SER 75 HB2 0.01 0.17 0.23 -0.04 3.95 4.33 3hd7A1 SER 75 HB3 0.02 0.09 0.19 -0.04 3.93 4.18 3hd7A1 GLN 76 H 0.05 0.25 -0.35 -0.55 8.47 7.88 3hd7A1 GLN 76 HA 0.02 0.10 0.64 -0.75 4.36 4.37 3hd7A1 GLN 76 HB2 0.03 0.07 0.08 -0.04 2.15 2.29 3hd7A1 GLN 76 HB3 0.06 0.04 0.17 -0.04 2.02 2.25 3hd7A1 GLN 76 HG2 0.05 -0.01 -0.24 -0.04 2.40 2.16 3hd7A1 GLN 76 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 3hd7A1 GLN 76 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 3hd7A1 GLN 76 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 3hd7A1 PHE 77 H 0.19 0.59 0.00 -0.55 8.34 8.58 3hd7A1 PHE 77 HA -0.01 0.02 0.49 -0.75 4.62 4.37 3hd7A1 PHE 77 HB2 -0.01 0.02 0.15 -0.04 3.15 3.27 3hd7A1 PHE 77 HB3 -0.01 0.10 0.17 -0.04 3.06 3.29 3hd7A1 PHE 77 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.18 3hd7A1 PHE 77 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 3hd7A1 PHE 77 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 3hd7A1 GLU 78 H 0.09 0.21 -0.72 -0.55 8.60 7.63 3hd7A1 GLU 78 HA -0.06 0.03 0.45 -0.75 4.29 3.96 3hd7A1 GLU 78 HB2 0.04 0.28 0.35 -0.04 2.09 2.72 3hd7A1 GLU 78 HB3 -0.01 0.06 0.11 -0.04 1.99 2.10 3hd7A1 GLU 78 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 3hd7A1 GLU 78 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 3hd7A1 THR 79 H -0.04 0.43 -0.15 -0.55 8.28 7.98 3hd7A1 THR 79 HA -0.07 -0.00 0.38 -0.75 4.39 3.94 3hd7A1 THR 79 HB -0.03 0.12 0.15 -0.04 4.32 4.51 3hd7A1 THR 79 HG23 -0.04 -0.02 0.00 -0.04 1.22 1.12 3hd7A1 SER 80 H -0.10 0.49 -0.25 -0.55 8.46 8.04 3hd7A1 SER 80 HA -0.08 0.01 0.44 -0.75 4.49 4.11 3hd7A1 SER 80 HB2 -0.16 0.07 0.09 -0.04 3.95 3.91 3hd7A1 SER 80 HB3 -0.07 -0.04 0.10 -0.04 3.93 3.87 3hd7A1 ALA 81 H -0.30 0.48 -0.47 -0.55 8.40 7.57 3hd7A1 ALA 81 HA -0.26 0.06 0.75 -0.75 4.34 4.14 3hd7A1 ALA 81 HB3 -0.44 0.05 0.14 -0.04 1.41 1.11 3hd7A1 ALA 82 H -0.14 0.45 0.06 -0.55 8.40 8.22 3hd7A1 ALA 82 HA -0.09 0.03 0.48 -0.75 4.34 4.01 3hd7A1 ALA 82 HB3 -0.09 0.03 0.12 -0.04 1.41 1.44 3hd7A1 LYS 83 H -0.09 0.35 -0.37 -0.55 8.42 7.75 3hd7A1 LYS 83 HA -0.08 0.04 0.52 -0.75 4.32 4.05 3hd7A1 LYS 83 HB2 -0.05 0.10 0.11 -0.04 1.87 1.98 3hd7A1 LYS 83 HB3 -0.04 -0.03 0.00 -0.04 1.79 1.68 3hd7A1 LYS 83 HG2 -0.07 -0.06 0.02 -0.04 1.46 1.31 3hd7A1 LYS 83 HG3 -0.07 0.42 0.09 -0.04 1.46 1.87 3hd7A1 LYS 83 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 3hd7A1 LYS 83 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 3hd7A1 LYS 83 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 3hd7A1 LYS 83 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 3hd7A1 LEU 84 H -0.06 0.35 -0.14 -0.55 8.37 7.98 3hd7A1 LEU 84 HA 0.10 0.02 0.41 -0.75 4.35 4.12 3hd7A1 LEU 84 HB2 -0.08 0.11 0.09 -0.04 1.64 1.72 3hd7A1 LEU 84 HB3 -0.07 -0.04 0.09 -0.04 1.64 1.58 3hd7A1 LEU 84 HG -0.07 0.37 0.25 -0.04 1.64 2.15 3hd7A1 LEU 84 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.88 3hd7A1 LEU 84 HD23 0.03 -0.05 0.02 -0.04 0.89 0.85 3hd7A1 LYS 85 H -0.04 0.31 -0.52 -0.55 8.42 7.63 3hd7A1 LYS 85 HA 0.04 0.06 0.50 -0.75 4.32 4.15 3hd7A1 LYS 85 HB2 -0.05 0.06 0.10 -0.04 1.87 1.94 3hd7A1 LYS 85 HB3 -0.05 0.13 0.17 -0.04 1.79 1.99 3hd7A1 LYS 85 HG2 -0.03 -0.03 -0.23 -0.04 1.46 1.12 3hd7A1 LYS 85 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.40 3hd7A1 LYS 85 HD2 -0.06 -0.00 -0.00 -0.04 1.69 1.59 3hd7A1 LYS 85 HD3 -0.08 0.02 0.03 -0.04 1.68 1.61 3hd7A1 LYS 85 HE2 -0.11 -0.00 -0.00 -0.04 2.99 2.83 3hd7A1 LYS 85 HE3 -0.16 -0.00 -0.02 -0.04 2.99 2.77 3hd7A1 ARG 86 H -0.04 0.53 0.04 -0.55 8.46 8.44 3hd7A1 ARG 86 HA 0.09 -0.01 0.49 -0.75 4.34 4.16 3hd7A1 ARG 86 HB2 -0.15 0.12 0.23 -0.04 1.90 2.05 3hd7A1 ARG 86 HB3 -0.32 -0.05 0.06 -0.04 1.80 1.46 3hd7A1 ARG 86 HG2 -0.14 0.04 0.12 -0.04 1.67 1.65 3hd7A1 ARG 86 HG3 -0.18 0.01 0.07 -0.04 1.67 1.52 3hd7A1 ARG 86 HD2 -0.22 0.01 0.04 -0.04 3.22 3.00 3hd7A1 ARG 86 HD3 -0.10 -0.06 0.09 -0.04 3.22 3.10 3hd7A1 LYS 87 H 0.05 0.69 -0.17 -0.55 8.42 8.44 3hd7A1 LYS 87 HA 0.10 -0.01 0.39 -0.75 4.32 4.04 3hd7A1 LYS 87 HB2 0.08 -0.02 0.08 -0.04 1.87 1.97 3hd7A1 LYS 87 HB3 0.20 0.09 0.14 -0.04 1.79 2.19 3hd7A1 LYS 87 HG2 0.05 0.05 -0.29 -0.04 1.46 1.22 3hd7A1 LYS 87 HG3 -0.04 -0.08 -0.02 -0.04 1.46 1.27 3hd7A1 LYS 87 HD2 0.20 0.01 -0.01 -0.04 1.69 1.85 3hd7A1 LYS 87 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.70 3hd7A1 LYS 87 HE2 0.03 -0.03 0.01 -0.04 2.99 2.97 3hd7A1 LYS 87 HE3 0.07 0.00 -0.00 -0.04 2.99 3.02 3hd7A1 TYR 88 H 0.38 0.46 -0.28 -0.55 8.29 8.30 3hd7A1 TYR 88 HA 0.10 0.07 0.80 -0.75 4.56 4.77 3hd7A1 TYR 88 HB2 0.08 0.15 0.15 -0.04 3.06 3.40 3hd7A1 TYR 88 HB3 0.08 -0.04 0.08 -0.04 2.98 3.05 3hd7A1 TYR 88 HD2 0.04 0.05 0.01 -0.04 7.15 7.21 3hd7A1 TYR 88 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.82 3hd7A1 TRP 89 H 0.39 0.50 -0.02 -0.55 7.97 8.30 3hd7A1 TRP 89 HA 0.11 0.07 0.70 -0.75 4.62 4.74 3hd7A1 TRP 89 HB2 0.05 0.03 0.12 -0.04 3.23 3.39 3hd7A1 TRP 89 HB3 0.05 0.06 0.22 -0.04 3.23 3.51 3hd7A1 TRP 89 HD1 0.06 0.01 0.05 -0.04 7.22 7.30 3hd7A1 TRP 89 HE1 0.06 0.00 -0.00 -0.04 10.20 10.22 3hd7A1 TRP 89 HE3 0.02 0.05 0.01 -0.04 7.59 7.64 3hd7A1 TRP 89 HZ2 0.08 0.00 -0.01 -0.04 7.44 7.47 3hd7A1 TRP 89 HZ3 0.24 -0.00 -0.01 -0.04 7.13 7.32 3hd7A1 TRP 89 HH2 0.15 0.00 -0.01 -0.04 7.19 7.29 3hd7A1 TRP 90 H 0.44 0.73 0.05 -0.55 7.97 8.64 3hd7A1 TRP 90 HA -0.47 0.00 0.53 -0.75 4.62 3.93 3hd7A1 TRP 90 HB2 0.05 0.24 0.20 -0.04 3.23 3.68 3hd7A1 TRP 90 HB3 -0.07 0.01 -0.02 -0.04 3.23 3.10 3hd7A1 TRP 90 HD1 -0.35 -0.04 0.01 -0.04 7.22 6.81 3hd7A1 TRP 90 HE1 0.18 -0.01 0.01 -0.04 10.20 10.34 3hd7A1 TRP 90 HE3 -0.00 0.03 -0.01 -0.04 7.59 7.57 3hd7A1 TRP 90 HZ2 0.06 -0.00 -0.00 -0.04 7.44 7.46 3hd7A1 TRP 90 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 3hd7A1 TRP 90 HH2 0.03 -0.00 -0.00 -0.04 7.19 7.17 3hd7A1 LYS 91 H 0.12 0.57 -0.08 -0.55 8.42 8.47 3hd7A1 LYS 91 HA -0.07 -0.01 0.41 -0.75 4.32 3.90 3hd7A1 LYS 91 HB2 -0.19 0.22 0.25 -0.04 1.87 2.11 3hd7A1 LYS 91 HB3 -0.14 0.04 0.13 -0.04 1.79 1.78 3hd7A1 LYS 91 HG2 -0.22 -0.01 -0.00 -0.04 1.46 1.19 3hd7A1 LYS 91 HG3 -0.11 -0.05 0.05 -0.04 1.46 1.31 3hd7A1 LYS 91 HD2 -0.26 0.03 0.03 -0.04 1.69 1.45 3hd7A1 LYS 91 HD3 -0.14 -0.02 0.02 -0.04 1.68 1.50 3hd7A1 LYS 91 HE2 -0.09 -0.04 0.06 -0.04 2.99 2.88 3hd7A1 LYS 91 HE3 -0.06 0.02 0.05 -0.04 2.99 2.96 3hd7A1 ASN 92 H -0.01 0.39 -0.57 -0.55 8.53 7.79 3hd7A1 ASN 92 HA -0.03 0.00 0.49 -0.75 4.76 4.46 3hd7A1 ASN 92 HB2 0.06 0.07 0.18 -0.04 2.88 3.15 3hd7A1 ASN 92 HB3 -0.04 0.15 0.24 -0.04 2.79 3.09 3hd7A1 ASN 92 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.92 3hd7A1 ASN 92 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.71 3hd7A1 LEU 93 H -0.30 0.53 -0.08 -0.55 8.37 7.97 3hd7A1 LEU 93 HA -0.24 -0.01 0.38 -0.75 4.35 3.72 3hd7A1 LEU 93 HB2 -0.74 0.17 0.23 -0.04 1.64 1.25 3hd7A1 LEU 93 HB3 -0.41 0.01 0.17 -0.04 1.64 1.37 3hd7A1 LEU 93 HG -0.26 -0.05 -0.04 -0.04 1.64 1.24 3hd7A1 LEU 93 HD13 -0.28 -0.01 0.04 -0.04 0.93 0.65 3hd7A1 LEU 93 HD23 -0.57 -0.00 0.00 -0.04 0.89 0.28 3hd7A1 LYS 94 H -0.22 0.53 -0.05 -0.55 8.42 8.13 3hd7A1 LYS 94 HA -0.17 -0.03 0.40 -0.75 4.32 3.77 3hd7A1 LYS 94 HB2 -0.14 0.16 0.09 -0.04 1.87 1.94 3hd7A1 LYS 94 HB3 -0.13 -0.05 0.03 -0.04 1.79 1.60 3hd7A1 LYS 94 HG2 -0.25 -0.05 0.05 -0.04 1.46 1.17 3hd7A1 LYS 94 HG3 -0.30 0.08 0.09 -0.04 1.46 1.29 3hd7A1 LYS 94 HD2 -0.16 0.04 -0.02 -0.04 1.69 1.51 3hd7A1 LYS 94 HD3 -0.18 -0.03 0.00 -0.04 1.68 1.43 3hd7A1 LYS 94 HE2 -0.43 -0.03 -0.01 -0.04 2.99 2.48 3hd7A1 LYS 94 HE3 -0.51 0.01 -0.07 -0.04 2.99 2.38 3hd7A1 MET 95 H -0.10 0.38 -0.40 -0.55 8.47 7.81 3hd7A1 MET 95 HA -0.06 -0.01 0.44 -0.75 4.52 4.14 3hd7A1 MET 95 HB2 -0.05 0.17 0.17 -0.04 2.15 2.41 3hd7A1 MET 95 HB3 -0.03 -0.07 0.06 -0.04 2.03 1.94 3hd7A1 MET 95 HG2 -0.07 0.45 0.24 -0.04 2.63 3.21 3hd7A1 MET 95 HG3 -0.03 -0.06 0.06 -0.04 2.56 2.49 3hd7A1 MET 95 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 3hd7A1 MET 96 H -0.08 0.50 -0.01 -0.55 8.47 8.33 3hd7A1 MET 96 HA -0.03 0.02 0.39 -0.75 4.52 4.14 3hd7A1 MET 96 HB2 -0.04 0.02 0.13 -0.04 2.15 2.22 3hd7A1 MET 96 HB3 -0.07 0.12 0.18 -0.04 2.03 2.22 3hd7A1 MET 96 HG2 -0.03 -0.05 -0.12 -0.04 2.63 2.39 3hd7A1 MET 96 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.53 3hd7A1 MET 96 HE3 -0.06 0.00 -0.02 -0.04 2.10 1.99 3hd7A1 ILE 97 H -0.08 0.52 -0.09 -0.55 8.25 8.04 3hd7A1 ILE 97 HA -0.05 0.02 0.52 -0.75 4.18 3.92 3hd7A1 ILE 97 HB -0.10 0.15 0.21 -0.04 1.89 2.11 3hd7A1 ILE 97 HG12 -0.07 -0.03 0.05 -0.04 1.49 1.39 3hd7A1 ILE 97 HG13 -0.10 0.12 0.03 -0.04 1.21 1.22 3hd7A1 ILE 97 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 3hd7A1 ILE 97 HD13 -0.12 -0.01 -0.02 -0.04 0.88 0.69 3hd7A1 ILE 98 H -0.07 0.68 0.06 -0.55 8.25 8.37 3hd7A1 ILE 98 HA -0.04 -0.04 0.44 -0.75 4.18 3.78 3hd7A1 ILE 98 HB -0.05 0.12 0.17 -0.04 1.89 2.09 3hd7A1 ILE 98 HG12 -0.06 -0.09 0.09 -0.04 1.49 1.39 3hd7A1 ILE 98 HG13 -0.07 0.41 0.20 -0.04 1.21 1.71 3hd7A1 ILE 98 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 3hd7A1 ILE 98 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.74 3hd7A1 LEU 99 H -0.04 0.72 -0.21 -0.55 8.37 8.29 3hd7A1 LEU 99 HA -0.02 -0.02 0.51 -0.75 4.35 4.06 3hd7A1 LEU 99 HB2 -0.02 0.11 0.13 -0.04 1.64 1.81 3hd7A1 LEU 99 HB3 -0.02 0.12 0.13 -0.04 1.64 1.83 3hd7A1 LEU 99 HG -0.01 -0.04 -0.05 -0.04 1.64 1.50 3hd7A1 LEU 99 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 3hd7A1 LEU 99 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3hd7A1 GLY 100 H -0.03 0.53 -0.18 -0.55 8.43 8.21 3hd7A1 GLY 100 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.87 3hd7A1 GLY 100 HA3 -0.02 0.05 0.42 -0.51 4.01 3.94 3hd7A1 VAL 101 H -0.03 0.56 0.04 -0.55 8.24 8.26 3hd7A1 VAL 101 HA -0.01 0.01 0.44 -0.75 4.13 3.82 3hd7A1 VAL 101 HB -0.02 -0.03 0.01 -0.04 2.12 2.04 3hd7A1 VAL 101 HG13 -0.02 -0.00 0.05 -0.04 0.97 0.95 3hd7A1 VAL 101 HG23 -0.03 0.08 0.16 -0.04 0.95 1.12 3hd7A1 ILE 102 H -0.02 0.63 -0.04 -0.55 8.25 8.28 3hd7A1 ILE 102 HA -0.01 -0.04 0.38 -0.75 4.18 3.75 3hd7A1 ILE 102 HB -0.02 0.06 0.17 -0.04 1.89 2.06 3hd7A1 ILE 102 HG12 -0.01 -0.04 0.07 -0.04 1.49 1.47 3hd7A1 ILE 102 HG13 -0.01 -0.05 0.11 -0.04 1.21 1.22 3hd7A1 ILE 102 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 3hd7A1 ILE 102 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 3hd7A1 CYS 103 H -0.01 0.58 -0.36 -0.55 8.50 8.17 3hd7A1 CYS 103 HA -0.01 0.02 0.63 -0.75 4.58 4.46 3hd7A1 CYS 103 HB2 -0.01 0.16 0.13 -0.04 2.97 3.22 3hd7A1 CYS 103 HB3 -0.01 -0.09 0.04 -0.04 2.97 2.87 3hd7A1 ALA 104 H -0.01 0.49 -0.06 -0.55 8.40 8.28 3hd7A1 ALA 104 HA -0.00 0.03 0.59 -0.75 4.34 4.21 3hd7A1 ALA 104 HB3 -0.00 0.03 0.18 -0.04 1.41 1.57 3hd7A1 ILE 105 H 0.00 0.65 0.03 -0.55 8.25 8.37 3hd7A1 ILE 105 HA 0.02 -0.01 0.44 -0.75 4.18 3.88 3hd7A1 ILE 105 HB 0.00 0.15 0.20 -0.04 1.89 2.20 3hd7A1 ILE 105 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 3hd7A1 ILE 105 HG13 -0.00 0.18 0.04 -0.04 1.21 1.39 3hd7A1 ILE 105 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 3hd7A1 ILE 105 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 3hd7A1 ILE 106 H 0.01 0.51 -0.04 -0.55 8.25 8.18 3hd7A1 ILE 106 HA 0.02 -0.03 0.40 -0.75 4.18 3.81 3hd7A1 ILE 106 HB 0.00 0.11 0.12 -0.04 1.89 2.08 3hd7A1 ILE 106 HG12 0.00 -0.09 0.10 -0.04 1.49 1.46 3hd7A1 ILE 106 HG13 -0.00 0.36 0.22 -0.04 1.21 1.75 3hd7A1 ILE 106 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3hd7A1 ILE 106 HD13 -0.00 -0.02 0.03 -0.04 0.88 0.85 3hd7A1 LEU 107 H 0.01 0.25 -0.85 -0.55 8.37 7.23 3hd7A1 LEU 107 HA 0.01 0.01 0.47 -0.75 4.35 4.08 3hd7A1 LEU 107 HB2 0.00 0.07 0.14 -0.04 1.64 1.81 3hd7A1 LEU 107 HB3 0.01 0.23 0.28 -0.04 1.64 2.11 3hd7A1 LEU 107 HG 0.01 -0.02 -0.26 -0.04 1.64 1.33 3hd7A1 LEU 107 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 3hd7A1 LEU 107 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.83 3hd7A1 ILE 108 H 0.02 0.70 0.18 -0.55 8.25 8.61 3hd7A1 ILE 108 HA 0.03 -0.02 0.45 -0.75 4.18 3.89 3hd7A1 ILE 108 HB 0.03 0.14 0.30 -0.04 1.89 2.32 3hd7A1 ILE 108 HG12 0.01 -0.05 0.06 -0.04 1.49 1.48 3hd7A1 ILE 108 HG13 0.01 0.09 0.10 -0.04 1.21 1.37 3hd7A1 ILE 108 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 3hd7A1 ILE 108 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 3hd7A1 ILE 109 H 0.08 0.50 -0.05 -0.55 8.25 8.23 3hd7A1 ILE 109 HA 0.26 -0.04 0.41 -0.75 4.18 4.05 3hd7A1 ILE 109 HB 0.08 0.11 0.09 -0.04 1.89 2.12 3hd7A1 ILE 109 HG12 0.19 -0.04 0.03 -0.04 1.49 1.63 3hd7A1 ILE 109 HG13 0.09 0.03 0.04 -0.04 1.21 1.33 3hd7A1 ILE 109 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.79 3hd7A1 ILE 109 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 3hd7A1 ILE 110 H 0.09 0.56 -0.17 -0.55 8.25 8.18 3hd7A1 ILE 110 HA 0.22 -0.03 0.25 -0.75 4.18 3.87 3hd7A1 ILE 110 HB 0.03 0.11 0.19 -0.04 1.89 2.18 3hd7A1 ILE 110 HG12 -0.22 -0.00 0.10 -0.04 1.49 1.32 3hd7A1 ILE 110 HG13 -0.04 -0.05 0.08 -0.04 1.21 1.16 3hd7A1 ILE 110 HG23 -0.01 0.03 0.02 -0.04 0.93 0.93 3hd7A1 ILE 110 HD13 -0.12 -0.02 0.01 -0.04 0.88 0.70 3hd7A1 ILE 111 H 0.12 0.42 -0.80 -0.55 8.25 7.45 3hd7A1 ILE 111 HA 0.11 0.09 0.68 -0.75 4.18 4.30 3hd7A1 ILE 111 HB 0.05 0.16 0.21 -0.04 1.89 2.26 3hd7A1 ILE 111 HG12 0.02 -0.08 -0.06 -0.04 1.49 1.33 3hd7A1 ILE 111 HG13 0.03 0.22 -0.08 -0.04 1.21 1.34 3hd7A1 ILE 111 HG23 0.03 -0.04 -0.10 -0.04 0.93 0.78 3hd7A1 ILE 111 HD13 0.02 -0.06 -0.13 -0.04 0.88 0.66 3hd7A1 VAL 112 H 0.08 0.51 0.22 -0.55 8.24 8.50 3hd7A1 VAL 112 HA -0.04 0.03 0.52 -0.75 4.13 3.88 3hd7A1 VAL 112 HB -0.09 -0.04 0.12 -0.04 2.12 2.07 3hd7A1 VAL 112 HG13 -0.04 0.07 0.11 -0.04 0.97 1.07 3hd7A1 VAL 112 HG23 -0.45 -0.01 -0.11 -0.04 0.95 0.34 3hd7A1 TYR 113 H 0.30 0.51 -0.16 -0.55 8.29 8.40 3hd7A1 TYR 113 HA -0.06 0.15 0.66 -0.75 4.56 4.55 3hd7A1 TYR 113 HB2 0.04 0.06 0.07 -0.04 3.06 3.18 3hd7A1 TYR 113 HB3 -0.13 -0.03 0.15 -0.04 2.98 2.93 3hd7A1 TYR 113 HD2 0.01 0.23 0.05 -0.04 7.15 7.39 3hd7A1 TYR 113 HE2 0.00 -0.04 0.00 -0.04 6.85 6.77 3hd7A1 PHE 114 H 0.12 0.03 -0.72 -0.55 8.34 7.22 3hd7A1 PHE 114 HA 0.04 0.03 0.43 -0.75 4.62 4.37 3hd7A1 PHE 114 HB2 0.05 0.28 -0.04 -0.04 3.15 3.39 3hd7A1 PHE 114 HB3 0.03 -0.12 0.09 -0.04 3.06 3.02 3hd7A1 PHE 114 HD2 0.05 -0.05 -0.08 -0.04 7.28 7.17 3hd7A1 PHE 114 HE2 0.02 -0.09 0.04 -0.04 7.38 7.30 3hd7A1 PHE 114 HZ 0.01 -0.09 0.04 -0.04 7.32 7.24 3hd7A1 SER 115 H 0.08 0.19 0.06 -0.55 8.46 8.24 3hd7A1 SER 115 HA 0.06 0.08 0.76 -0.75 4.49 4.64 3hd7A1 SER 115 HB2 0.02 -0.09 0.16 -0.04 3.95 4.01 3hd7A1 SER 115 HB3 0.04 0.05 0.13 -0.04 3.93 4.11 3hd7A1 THR 116 H 0.04 0.38 -0.29 -0.55 8.28 7.86 3hd7A1 THR 116 HA 0.00 0.04 0.13 -0.75 4.39 3.80 3hd7A1 THR 116 HB -0.00 0.22 -0.13 -0.04 4.32 4.37 3hd7A1 THR 116 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20