============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 10 0.840 17.653 -3.906 -5.065 -99.200 -91.000 PHE 35 1.000 -18.082 1.665 3.047 -99.200 -91.000 PHE 53 1.000 -12.036 7.565 6.144 -99.200 -91.000 PHE 54 1.000 -13.185 1.111 4.582 -99.200 -91.000 TYR 73 0.840 14.785 0.046 -7.167 -99.200 -91.000 PHE 76 1.000 21.575 -1.625 -5.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a91A2 MET 1 HA 0.01 0.05 0.23 -0.75 4.52 4.06 1a91A2 MET 1 HB2 0.01 -0.09 0.15 -0.04 2.15 2.17 1a91A2 MET 1 HB3 0.01 0.07 -0.02 -0.04 2.03 2.04 1a91A2 MET 1 HG2 0.01 0.03 0.04 -0.04 2.63 2.67 1a91A2 MET 1 HG3 0.01 -0.00 0.06 -0.04 2.56 2.59 1a91A2 MET 1 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1a91A2 GLU 2 H 0.01 0.20 0.14 -0.55 8.60 8.40 1a91A2 GLU 2 HA 0.01 0.13 0.56 -0.75 4.29 4.23 1a91A2 GLU 2 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 1a91A2 GLU 2 HB3 -0.00 0.09 0.07 -0.04 1.99 2.10 1a91A2 GLU 2 HG2 -0.00 0.03 0.07 -0.04 2.34 2.40 1a91A2 GLU 2 HG3 0.00 -0.03 0.11 -0.04 2.34 2.38 1a91A2 ASN 3 H 0.02 0.17 0.01 -0.55 8.53 8.18 1a91A2 ASN 3 HA 0.04 0.15 0.52 -0.75 4.76 4.72 1a91A2 ASN 3 HB2 0.02 0.04 0.05 -0.04 2.88 2.95 1a91A2 ASN 3 HB3 0.04 0.04 0.03 -0.04 2.79 2.86 1a91A2 ASN 3 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 1a91A2 ASN 3 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 1a91A2 LEU 4 H 0.02 0.20 -0.26 -0.55 8.37 7.79 1a91A2 LEU 4 HA 0.03 0.06 0.54 -0.75 4.35 4.22 1a91A2 LEU 4 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 1a91A2 LEU 4 HB3 0.02 0.14 0.05 -0.04 1.64 1.80 1a91A2 LEU 4 HG 0.02 -0.05 0.08 -0.04 1.64 1.64 1a91A2 LEU 4 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1a91A2 LEU 4 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 1a91A2 ASN 5 H 0.03 0.31 -0.56 -0.55 8.53 7.76 1a91A2 ASN 5 HA 0.03 0.05 0.48 -0.75 4.76 4.57 1a91A2 ASN 5 HB2 0.02 0.24 0.20 -0.04 2.88 3.30 1a91A2 ASN 5 HB3 0.03 0.09 0.06 -0.04 2.79 2.92 1a91A2 ASN 5 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 1a91A2 ASN 5 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1a91A2 MET 6 H 0.07 0.33 -0.07 -0.55 8.47 8.24 1a91A2 MET 6 HA 0.16 0.07 0.62 -0.75 4.52 4.61 1a91A2 MET 6 HB2 0.14 0.05 0.19 -0.04 2.15 2.49 1a91A2 MET 6 HB3 0.43 -0.01 0.04 -0.04 2.03 2.45 1a91A2 MET 6 HG2 -0.09 0.06 0.08 -0.04 2.63 2.64 1a91A2 MET 6 HG3 0.10 -0.05 0.12 -0.04 2.56 2.69 1a91A2 MET 6 HE3 -0.02 -0.03 -0.03 -0.04 2.10 1.97 1a91A2 ASP 7 H 0.08 0.22 -0.55 -0.55 8.40 7.60 1a91A2 ASP 7 HA 0.07 0.06 0.57 -0.75 4.63 4.59 1a91A2 ASP 7 HB2 0.04 0.08 0.13 -0.04 2.71 2.93 1a91A2 ASP 7 HB3 0.03 0.14 0.16 -0.04 2.70 3.00 1a91A2 LEU 8 H 0.05 0.45 -0.11 -0.55 8.37 8.21 1a91A2 LEU 8 HA 0.03 0.03 0.47 -0.75 4.35 4.13 1a91A2 LEU 8 HB2 0.03 0.13 0.19 -0.04 1.64 1.96 1a91A2 LEU 8 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 1a91A2 LEU 8 HG 0.02 -0.00 0.02 -0.04 1.64 1.63 1a91A2 LEU 8 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1a91A2 LEU 8 HD23 0.02 0.03 -0.02 -0.04 0.89 0.87 1a91A2 LEU 9 H 0.07 0.32 -0.33 -0.55 8.37 7.88 1a91A2 LEU 9 HA 0.03 0.05 0.53 -0.75 4.35 4.21 1a91A2 LEU 9 HB2 0.06 0.20 0.20 -0.04 1.64 2.05 1a91A2 LEU 9 HB3 0.10 0.09 0.16 -0.04 1.64 1.95 1a91A2 LEU 9 HG 0.01 0.01 0.00 -0.04 1.64 1.61 1a91A2 LEU 9 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1a91A2 LEU 9 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1a91A2 TYR 10 H 0.12 0.41 -0.19 -0.55 8.29 8.07 1a91A2 TYR 10 HA -0.15 0.06 0.42 -0.75 4.56 4.13 1a91A2 TYR 10 HB2 -0.24 0.28 0.24 -0.04 3.06 3.29 1a91A2 TYR 10 HB3 -0.17 0.02 0.04 -0.04 2.98 2.83 1a91A2 TYR 10 HD2 -0.64 -0.00 0.03 -0.04 7.15 6.50 1a91A2 TYR 10 HE2 -0.77 -0.01 -0.00 -0.04 6.85 6.03 1a91A2 MET 11 H 0.09 0.52 -0.11 -0.55 8.47 8.42 1a91A2 MET 11 HA 0.03 0.00 0.38 -0.75 4.52 4.17 1a91A2 MET 11 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 1a91A2 MET 11 HB3 0.03 0.03 0.14 -0.04 2.03 2.19 1a91A2 MET 11 HG2 0.01 -0.06 0.05 -0.04 2.63 2.59 1a91A2 MET 11 HG3 0.00 0.00 -0.00 -0.04 2.56 2.52 1a91A2 MET 11 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1a91A2 ALA 12 H 0.04 0.37 -0.51 -0.55 8.40 7.75 1a91A2 ALA 12 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1a91A2 ALA 12 HB3 0.02 0.08 0.14 -0.04 1.41 1.60 1a91A2 ALA 13 H 0.05 0.44 -0.07 -0.55 8.40 8.27 1a91A2 ALA 13 HA 0.04 -0.02 0.56 -0.75 4.34 4.16 1a91A2 ALA 13 HB3 0.08 0.05 0.15 -0.04 1.41 1.65 1a91A2 ALA 14 H 0.07 0.40 -0.35 -0.55 8.40 7.98 1a91A2 ALA 14 HA 0.06 0.06 0.33 -0.75 4.34 4.04 1a91A2 ALA 14 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1a91A2 VAL 15 H 0.03 0.43 -0.13 -0.55 8.24 8.02 1a91A2 VAL 15 HA 0.01 0.07 0.70 -0.75 4.13 4.15 1a91A2 VAL 15 HB 0.02 0.19 0.19 -0.04 2.12 2.49 1a91A2 VAL 15 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 1a91A2 VAL 15 HG23 0.01 -0.01 0.04 -0.04 0.95 0.94 1a91A2 MET 16 H 0.03 0.24 -0.32 -0.55 8.47 7.87 1a91A2 MET 16 HA 0.01 0.10 0.58 -0.75 4.52 4.46 1a91A2 MET 16 HB2 0.02 0.13 0.14 -0.04 2.15 2.40 1a91A2 MET 16 HB3 0.02 -0.03 0.30 -0.04 2.03 2.28 1a91A2 MET 16 HG2 0.01 -0.08 -0.14 -0.04 2.63 2.38 1a91A2 MET 16 HG3 0.01 -0.01 0.03 -0.04 2.56 2.54 1a91A2 MET 16 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1a91A2 MET 17 H 0.02 0.66 0.22 -0.55 8.47 8.83 1a91A2 MET 17 HA 0.01 -0.05 0.52 -0.75 4.52 4.24 1a91A2 MET 17 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 1a91A2 MET 17 HB3 0.01 -0.02 -0.33 -0.04 2.03 1.64 1a91A2 MET 17 HG2 0.02 -0.01 0.09 -0.04 2.63 2.69 1a91A2 MET 17 HG3 0.03 0.26 0.09 -0.04 2.56 2.89 1a91A2 MET 17 HE3 0.03 -0.00 -0.08 -0.04 2.10 2.00 1a91A2 GLY 18 H 0.02 0.14 -0.58 -0.55 8.43 7.46 1a91A2 GLY 18 HA2 0.01 0.06 0.63 -0.51 4.01 4.20 1a91A2 GLY 18 HA3 0.01 0.35 0.33 -0.51 4.01 4.19 1a91A2 LEU 19 H 0.01 0.29 -0.30 -0.55 8.37 7.83 1a91A2 LEU 19 HA 0.01 0.03 0.35 -0.75 4.35 3.98 1a91A2 LEU 19 HB2 0.01 0.08 0.21 -0.04 1.64 1.89 1a91A2 LEU 19 HB3 0.01 0.12 0.23 -0.04 1.64 1.96 1a91A2 LEU 19 HG 0.00 -0.05 0.06 -0.04 1.64 1.61 1a91A2 LEU 19 HD13 0.01 -0.00 0.06 -0.04 0.93 0.94 1a91A2 LEU 19 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.70 1a91A2 ALA 20 H 0.01 0.56 -0.00 -0.55 8.40 8.42 1a91A2 ALA 20 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1a91A2 ALA 20 HB3 0.00 0.03 0.08 -0.04 1.41 1.47 1a91A2 ALA 21 H 0.00 0.23 -0.07 -0.55 8.40 8.01 1a91A2 ALA 21 HA -0.01 -0.00 0.53 -0.75 4.34 4.10 1a91A2 ALA 21 HB3 -0.01 0.04 0.15 -0.04 1.41 1.56 1a91A2 ILE 22 H 0.00 0.35 -0.45 -0.55 8.25 7.61 1a91A2 ILE 22 HA 0.00 0.07 0.74 -0.75 4.18 4.23 1a91A2 ILE 22 HB 0.00 -0.08 0.06 -0.04 1.89 1.84 1a91A2 ILE 22 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 1a91A2 ILE 22 HG13 0.00 0.19 0.13 -0.04 1.21 1.49 1a91A2 ILE 22 HG23 0.00 0.03 0.03 -0.04 0.93 0.94 1a91A2 ILE 22 HD13 0.00 -0.03 -0.20 -0.04 0.88 0.61 1a91A2 GLY 23 H 0.00 0.41 -0.11 -0.55 8.43 8.18 1a91A2 GLY 23 HA2 0.01 -0.00 0.39 -0.51 4.01 3.90 1a91A2 GLY 23 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 1a91A2 ALA 24 H 0.00 0.60 -0.14 -0.55 8.40 8.32 1a91A2 ALA 24 HA 0.01 -0.01 0.55 -0.75 4.34 4.13 1a91A2 ALA 24 HB3 -0.01 0.09 0.14 -0.04 1.41 1.60 1a91A2 ALA 25 H 0.00 0.39 -0.21 -0.55 8.40 8.03 1a91A2 ALA 25 HA 0.00 -0.01 0.11 -0.75 4.34 3.69 1a91A2 ALA 25 HB3 0.00 0.04 0.16 -0.04 1.41 1.56 1a91A2 ILE 26 H 0.01 0.62 -0.13 -0.55 8.25 8.19 1a91A2 ILE 26 HA 0.00 0.04 0.60 -0.75 4.18 4.08 1a91A2 ILE 26 HB 0.01 0.10 0.13 -0.04 1.89 2.09 1a91A2 ILE 26 HG12 0.00 0.16 0.09 -0.04 1.49 1.71 1a91A2 ILE 26 HG13 0.00 -0.02 0.02 -0.04 1.21 1.17 1a91A2 ILE 26 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 1a91A2 ILE 26 HD13 0.00 -0.01 0.01 -0.04 0.88 0.83 1a91A2 GLY 27 H 0.01 0.54 0.02 -0.55 8.43 8.46 1a91A2 GLY 27 HA2 0.01 -0.01 0.52 -0.51 4.01 4.03 1a91A2 GLY 27 HA3 0.03 0.15 0.40 -0.51 4.01 4.08 1a91A2 ILE 28 H 0.03 0.63 -0.03 -0.55 8.25 8.34 1a91A2 ILE 28 HA 0.06 -0.03 0.66 -0.75 4.18 4.12 1a91A2 ILE 28 HB 0.04 -0.02 0.06 -0.04 1.89 1.92 1a91A2 ILE 28 HG12 0.02 0.06 -0.07 -0.04 1.49 1.45 1a91A2 ILE 28 HG13 0.02 0.10 -0.15 -0.04 1.21 1.14 1a91A2 ILE 28 HG23 0.09 -0.03 -0.02 -0.04 0.93 0.93 1a91A2 ILE 28 HD13 0.00 -0.00 -0.14 -0.04 0.88 0.69 1a91A2 GLY 29 H 0.01 0.17 -0.71 -0.55 8.43 7.36 1a91A2 GLY 29 HA2 0.01 0.07 0.66 -0.51 4.01 4.24 1a91A2 GLY 29 HA3 0.01 0.14 0.34 -0.51 4.01 3.98 1a91A2 ILE 30 H 0.00 0.47 0.11 -0.55 8.25 8.28 1a91A2 ILE 30 HA -0.01 0.08 0.54 -0.75 4.18 4.03 1a91A2 ILE 30 HB -0.01 -0.02 0.28 -0.04 1.89 2.10 1a91A2 ILE 30 HG12 -0.00 -0.02 0.05 -0.04 1.49 1.47 1a91A2 ILE 30 HG13 -0.00 0.18 0.15 -0.04 1.21 1.50 1a91A2 ILE 30 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.80 1a91A2 ILE 30 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 1a91A2 LEU 31 H -0.03 0.56 0.22 -0.55 8.37 8.58 1a91A2 LEU 31 HA -0.09 0.02 0.40 -0.75 4.35 3.92 1a91A2 LEU 31 HB2 -0.06 0.10 0.21 -0.04 1.64 1.85 1a91A2 LEU 31 HB3 -0.24 0.01 -0.01 -0.04 1.64 1.36 1a91A2 LEU 31 HG -0.10 -0.02 0.05 -0.04 1.64 1.53 1a91A2 LEU 31 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1a91A2 LEU 31 HD23 -0.52 -0.01 0.01 -0.04 0.89 0.32 1a91A2 GLY 32 H -0.02 0.21 -0.33 -0.55 8.43 7.75 1a91A2 GLY 32 HA2 0.02 0.03 0.53 -0.51 4.01 4.08 1a91A2 GLY 32 HA3 0.04 0.23 0.30 -0.51 4.01 4.07 1a91A2 GLY 33 H 0.00 0.24 -0.65 -0.55 8.43 7.48 1a91A2 GLY 33 HA2 0.03 0.05 0.63 -0.51 4.01 4.21 1a91A2 GLY 33 HA3 0.01 0.22 0.36 -0.51 4.01 4.08 1a91A2 LYS 34 H -0.01 0.45 -0.04 -0.55 8.42 8.27 1a91A2 LYS 34 HA -0.03 0.06 0.51 -0.75 4.32 4.11 1a91A2 LYS 34 HB2 -0.05 0.06 0.10 -0.04 1.87 1.93 1a91A2 LYS 34 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.69 1a91A2 LYS 34 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1a91A2 LYS 34 HG3 -0.02 0.15 0.07 -0.04 1.46 1.61 1a91A2 LYS 34 HD2 -0.04 -0.02 -0.11 -0.04 1.69 1.49 1a91A2 LYS 34 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1a91A2 LYS 34 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1a91A2 LYS 34 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1a91A2 PHE 35 H 0.08 0.30 -0.36 -0.55 8.34 7.81 1a91A2 PHE 35 HA -0.08 0.04 0.47 -0.75 4.62 4.30 1a91A2 PHE 35 HB2 -0.22 0.23 0.20 -0.04 3.15 3.32 1a91A2 PHE 35 HB3 -0.00 0.04 0.09 -0.04 3.06 3.15 1a91A2 PHE 35 HD2 -0.18 0.02 -0.12 -0.04 7.28 6.96 1a91A2 PHE 35 HE2 0.14 -0.01 -0.04 -0.04 7.38 7.43 1a91A2 PHE 35 HZ 0.14 -0.04 -0.05 -0.04 7.32 7.33 1a91A2 LEU 36 H 0.12 0.36 -0.21 -0.55 8.37 8.10 1a91A2 LEU 36 HA 0.11 0.04 0.48 -0.75 4.35 4.22 1a91A2 LEU 36 HB2 0.09 0.07 0.11 -0.04 1.64 1.87 1a91A2 LEU 36 HB3 0.05 0.07 0.00 -0.04 1.64 1.71 1a91A2 LEU 36 HG 0.10 -0.02 0.03 -0.04 1.64 1.71 1a91A2 LEU 36 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1a91A2 LEU 36 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1a91A2 GLU 37 H -0.03 0.22 -0.65 -0.55 8.60 7.60 1a91A2 GLU 37 HA -0.02 0.09 0.64 -0.75 4.29 4.24 1a91A2 GLU 37 HB2 -0.06 0.17 0.12 -0.04 2.09 2.28 1a91A2 GLU 37 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 1a91A2 GLU 37 HG2 -0.02 0.13 0.12 -0.04 2.34 2.53 1a91A2 GLU 37 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 1a91A2 GLY 38 H -0.16 0.34 -0.13 -0.55 8.43 7.93 1a91A2 GLY 38 HA2 -0.12 0.04 0.47 -0.51 4.01 3.89 1a91A2 GLY 38 HA3 -0.28 0.08 0.33 -0.51 4.01 3.63 1a91A2 ALA 39 H -0.09 0.42 -0.07 -0.55 8.40 8.11 1a91A2 ALA 39 HA -0.01 -0.00 0.21 -0.75 4.34 3.79 1a91A2 ALA 39 HB3 0.11 -0.00 -0.09 -0.04 1.41 1.39 1a91A2 ALA 40 H -0.02 0.20 -0.68 -0.55 8.40 7.35 1a91A2 ALA 40 HA 0.01 -0.00 0.32 -0.75 4.34 3.92 1a91A2 ALA 40 HB3 -0.01 0.04 0.09 -0.04 1.41 1.50 1a91A2 ARG 41 H -0.02 0.22 -0.07 -0.55 8.46 8.03 1a91A2 ARG 41 HA -0.01 0.07 0.51 -0.75 4.34 4.16 1a91A2 ARG 41 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.90 1a91A2 ARG 41 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.79 1a91A2 ARG 41 HG2 -0.03 0.03 -0.13 -0.04 1.67 1.50 1a91A2 ARG 41 HG3 -0.03 -0.08 0.00 -0.04 1.67 1.53 1a91A2 ARG 41 HD2 -0.03 -0.03 0.08 -0.04 3.22 3.19 1a91A2 ARG 41 HD3 -0.05 0.14 0.20 -0.04 3.22 3.47 1a91A2 GLN 42 H -0.02 0.16 -0.32 -0.55 8.47 7.74 1a91A2 GLN 42 HA -0.01 0.04 0.65 -0.75 4.36 4.29 1a91A2 GLN 42 HB2 -0.02 0.14 0.07 -0.04 2.15 2.30 1a91A2 GLN 42 HB3 0.00 -0.00 0.08 -0.04 2.02 2.05 1a91A2 GLN 42 HG2 -0.03 -0.08 0.01 -0.04 2.40 2.27 1a91A2 GLN 42 HG3 -0.01 -0.04 0.08 -0.04 2.39 2.37 1a91A2 GLN 42 HE21 -0.08 -0.03 0.02 -0.04 6.97 6.84 1a91A2 GLN 42 HE22 -0.06 -0.07 0.02 -0.04 7.69 7.55 1a91A2 PRO 43 HA 0.01 0.18 0.61 -0.51 4.44 4.73 1a91A2 PRO 43 HB2 0.01 -0.08 0.05 -0.04 2.28 2.23 1a91A2 PRO 43 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 1a91A2 PRO 43 HG2 0.01 -0.15 0.14 -0.04 2.03 1.99 1a91A2 PRO 43 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 1a91A2 PRO 43 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 1a91A2 PRO 43 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1a91A2 ASP 44 H 0.02 0.18 0.09 -0.55 8.40 8.14 1a91A2 ASP 44 HA 0.04 0.13 0.56 -0.75 4.63 4.61 1a91A2 ASP 44 HB2 0.02 -0.02 0.16 -0.04 2.71 2.83 1a91A2 ASP 44 HB3 0.03 -0.05 0.17 -0.04 2.70 2.81 1a91A2 LEU 45 H 0.03 0.23 -0.87 -0.55 8.37 7.21 1a91A2 LEU 45 HA 0.02 0.20 0.80 -0.75 4.35 4.62 1a91A2 LEU 45 HB2 0.01 0.02 0.01 -0.04 1.64 1.65 1a91A2 LEU 45 HB3 0.02 -0.09 0.14 -0.04 1.64 1.67 1a91A2 LEU 45 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 1a91A2 LEU 45 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1a91A2 LEU 45 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1a91A2 ILE 46 H 0.03 0.16 0.11 -0.55 8.25 8.00 1a91A2 ILE 46 HA 0.02 0.12 0.50 -0.75 4.18 4.07 1a91A2 ILE 46 HB 0.03 0.08 0.19 -0.04 1.89 2.15 1a91A2 ILE 46 HG12 0.01 -0.05 0.08 -0.04 1.49 1.50 1a91A2 ILE 46 HG13 0.01 0.05 0.05 -0.04 1.21 1.28 1a91A2 ILE 46 HG23 0.02 0.00 -0.07 -0.04 0.93 0.85 1a91A2 ILE 46 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1a91A2 PRO 47 HA 0.23 0.04 0.35 -0.51 4.44 4.55 1a91A2 PRO 47 HB2 0.24 0.05 0.04 -0.04 2.28 2.56 1a91A2 PRO 47 HB3 0.17 0.03 0.05 -0.04 2.02 2.22 1a91A2 PRO 47 HG2 0.08 0.15 -0.08 -0.04 2.03 2.13 1a91A2 PRO 47 HG3 0.04 0.08 0.02 -0.04 2.03 2.12 1a91A2 PRO 47 HD2 0.05 0.06 0.11 -0.04 3.68 3.86 1a91A2 PRO 47 HD3 0.05 0.08 0.20 -0.04 3.65 3.94 1a91A2 LEU 48 H 0.08 0.18 -0.85 -0.55 8.37 7.24 1a91A2 LEU 48 HA 0.11 0.13 0.65 -0.75 4.35 4.49 1a91A2 LEU 48 HB2 0.06 -0.03 -0.04 -0.04 1.64 1.59 1a91A2 LEU 48 HB3 0.05 0.16 -0.12 -0.04 1.64 1.68 1a91A2 LEU 48 HG 0.05 -0.07 -0.11 -0.04 1.64 1.47 1a91A2 LEU 48 HD13 0.05 -0.00 0.04 -0.04 0.93 0.98 1a91A2 LEU 48 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 1a91A2 LEU 49 H 0.05 0.33 -0.10 -0.55 8.37 8.11 1a91A2 LEU 49 HA 0.04 0.08 0.58 -0.75 4.35 4.29 1a91A2 LEU 49 HB2 0.01 -0.00 0.12 -0.04 1.64 1.73 1a91A2 LEU 49 HB3 0.02 0.16 0.22 -0.04 1.64 2.00 1a91A2 LEU 49 HG -0.03 0.06 -0.02 -0.04 1.64 1.60 1a91A2 LEU 49 HD13 -0.06 -0.03 -0.15 -0.04 0.93 0.65 1a91A2 LEU 49 HD23 -0.03 0.00 0.04 -0.04 0.89 0.86 1a91A2 ARG 50 H 0.07 0.27 -0.11 -0.55 8.46 8.13 1a91A2 ARG 50 HA -0.03 0.07 0.46 -0.75 4.34 4.08 1a91A2 ARG 50 HB2 0.07 0.06 0.05 -0.04 1.90 2.04 1a91A2 ARG 50 HB3 0.23 0.08 -0.00 -0.04 1.80 2.07 1a91A2 ARG 50 HG2 -0.19 -0.00 -0.01 -0.04 1.67 1.43 1a91A2 ARG 50 HG3 0.10 0.01 -0.03 -0.04 1.67 1.72 1a91A2 ARG 50 HD2 -0.32 0.03 -0.04 -0.04 3.22 2.85 1a91A2 ARG 50 HD3 -0.08 -0.06 0.06 -0.04 3.22 3.10 1a91A2 THR 51 H 0.11 0.20 -0.66 -0.55 8.28 7.38 1a91A2 THR 51 HA -0.03 0.04 0.49 -0.75 4.39 4.14 1a91A2 THR 51 HB 0.11 0.18 0.11 -0.04 4.32 4.68 1a91A2 THR 51 HG23 0.13 -0.02 -0.04 -0.04 1.22 1.26 1a91A2 GLN 52 H 0.05 0.34 -0.24 -0.55 8.47 8.07 1a91A2 GLN 52 HA 0.03 0.04 0.52 -0.75 4.36 4.20 1a91A2 GLN 52 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 1a91A2 GLN 52 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 1a91A2 GLN 52 HG2 0.05 0.08 0.27 -0.04 2.40 2.75 1a91A2 GLN 52 HG3 0.07 0.05 0.17 -0.04 2.39 2.64 1a91A2 GLN 52 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1a91A2 GLN 52 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1a91A2 PHE 53 H 0.11 0.55 -0.06 -0.55 8.34 8.39 1a91A2 PHE 53 HA -0.12 -0.03 0.27 -0.75 4.62 3.99 1a91A2 PHE 53 HB2 -0.12 0.09 0.10 -0.04 3.15 3.18 1a91A2 PHE 53 HB3 -0.24 0.14 0.07 -0.04 3.06 2.98 1a91A2 PHE 53 HD2 -0.32 0.03 -0.06 -0.04 7.28 6.89 1a91A2 PHE 53 HE2 -0.20 0.00 -0.02 -0.04 7.38 7.13 1a91A2 PHE 53 HZ -0.13 0.00 -0.01 -0.04 7.32 7.15 1a91A2 PHE 54 H 0.02 0.29 -0.84 -0.55 8.34 7.26 1a91A2 PHE 54 HA -0.20 0.07 0.92 -0.75 4.62 4.65 1a91A2 PHE 54 HB2 -0.28 0.20 0.16 -0.04 3.15 3.18 1a91A2 PHE 54 HB3 -0.09 -0.06 -0.05 -0.04 3.06 2.82 1a91A2 PHE 54 HD2 -0.50 0.07 -0.02 -0.04 7.28 6.79 1a91A2 PHE 54 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.32 1a91A2 PHE 54 HZ 0.10 -0.01 -0.03 -0.04 7.32 7.34 1a91A2 ILE 55 H 0.06 0.47 0.18 -0.55 8.25 8.41 1a91A2 ILE 55 HA 0.04 0.03 0.49 -0.75 4.18 3.99 1a91A2 ILE 55 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 1a91A2 ILE 55 HG12 0.02 0.14 0.24 -0.04 1.49 1.85 1a91A2 ILE 55 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.10 1a91A2 ILE 55 HG23 0.05 0.05 0.09 -0.04 0.93 1.08 1a91A2 ILE 55 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 1a91A2 VAL 56 H -0.08 0.52 -0.32 -0.55 8.24 7.81 1a91A2 VAL 56 HA -0.08 0.01 0.49 -0.75 4.13 3.80 1a91A2 VAL 56 HB -0.20 0.09 -0.08 -0.04 2.12 1.89 1a91A2 VAL 56 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 1a91A2 VAL 56 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.75 1a91A2 MET 57 H -0.34 0.44 -0.15 -0.55 8.47 7.88 1a91A2 MET 57 HA -0.31 0.01 0.54 -0.75 4.52 4.01 1a91A2 MET 57 HB2 -0.71 0.06 0.22 -0.04 2.15 1.68 1a91A2 MET 57 HB3 -0.36 0.21 0.28 -0.04 2.03 2.11 1a91A2 MET 57 HG2 -0.11 -0.02 -0.20 -0.04 2.63 2.27 1a91A2 MET 57 HG3 -0.21 -0.06 0.07 -0.04 2.56 2.32 1a91A2 MET 57 HE3 -0.39 0.00 0.01 -0.04 2.10 1.68 1a91A2 GLY 58 H -0.08 0.30 -0.63 -0.55 8.43 7.48 1a91A2 GLY 58 HA2 -0.03 0.10 0.74 -0.51 4.01 4.31 1a91A2 GLY 58 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 1a91A2 LEU 59 H -0.07 0.27 -0.16 -0.55 8.37 7.86 1a91A2 LEU 59 HA -0.03 0.11 0.74 -0.75 4.35 4.41 1a91A2 LEU 59 HB2 -0.05 0.09 0.23 -0.04 1.64 1.87 1a91A2 LEU 59 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 1a91A2 LEU 59 HG -0.03 0.23 0.02 -0.04 1.64 1.83 1a91A2 LEU 59 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1a91A2 LEU 59 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 1a91A2 VAL 60 H -0.07 0.38 -0.10 -0.55 8.24 7.89 1a91A2 VAL 60 HA -0.04 0.05 0.49 -0.75 4.13 3.88 1a91A2 VAL 60 HB -0.06 -0.01 0.07 -0.04 2.12 2.07 1a91A2 VAL 60 HG13 -0.07 0.03 0.03 -0.04 0.97 0.92 1a91A2 VAL 60 HG23 -0.11 0.04 -0.01 -0.04 0.95 0.83 1a91A2 ASP 61 H -0.05 0.08 -0.48 -0.55 8.40 7.40 1a91A2 ASP 61 HA -0.03 0.10 0.52 -0.75 4.63 4.46 1a91A2 ASP 61 HB2 -0.04 0.17 0.19 -0.04 2.71 2.99 1a91A2 ASP 61 HB3 -0.02 0.08 0.04 -0.04 2.70 2.76 1a91A2 ALA 62 H -0.02 0.25 -0.31 -0.55 8.40 7.77 1a91A2 ALA 62 HA -0.01 0.03 0.52 -0.75 4.34 4.12 1a91A2 ALA 62 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 1a91A2 ILE 63 H -0.02 0.29 -0.19 -0.55 8.25 7.77 1a91A2 ILE 63 HA -0.02 0.01 0.49 -0.75 4.18 3.91 1a91A2 ILE 63 HB -0.03 0.15 0.23 -0.04 1.89 2.20 1a91A2 ILE 63 HG12 -0.02 0.02 0.07 -0.04 1.49 1.52 1a91A2 ILE 63 HG13 -0.02 0.01 0.01 -0.04 1.21 1.17 1a91A2 ILE 63 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 1a91A2 ILE 63 HD13 -0.02 -0.03 0.04 -0.04 0.88 0.83 1a91A2 PRO 64 HA -0.01 0.09 0.32 -0.51 4.44 4.33 1a91A2 PRO 64 HB2 -0.01 0.02 0.02 -0.04 2.28 2.28 1a91A2 PRO 64 HB3 -0.01 0.04 0.06 -0.04 2.02 2.06 1a91A2 PRO 64 HG2 -0.01 0.03 -0.10 -0.04 2.03 1.91 1a91A2 PRO 64 HG3 -0.01 0.11 0.04 -0.04 2.03 2.12 1a91A2 PRO 64 HD2 -0.01 0.13 -0.59 -0.04 3.68 3.16 1a91A2 PRO 64 HD3 -0.02 0.36 -0.03 -0.04 3.65 3.91 1a91A2 MET 65 H -0.01 0.28 -0.55 -0.55 8.47 7.64 1a91A2 MET 65 HA 0.00 0.10 0.48 -0.75 4.52 4.36 1a91A2 MET 65 HB2 -0.01 0.20 0.15 -0.04 2.15 2.45 1a91A2 MET 65 HB3 0.00 -0.10 -0.06 -0.04 2.03 1.83 1a91A2 MET 65 HG2 -0.01 0.08 -0.02 -0.04 2.63 2.64 1a91A2 MET 65 HG3 -0.00 0.02 0.02 -0.04 2.56 2.55 1a91A2 MET 65 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 1a91A2 ILE 66 H -0.01 0.51 0.05 -0.55 8.25 8.25 1a91A2 ILE 66 HA -0.01 0.07 0.52 -0.75 4.18 4.00 1a91A2 ILE 66 HB -0.01 0.18 0.19 -0.04 1.89 2.20 1a91A2 ILE 66 HG12 -0.02 0.00 0.05 -0.04 1.49 1.48 1a91A2 ILE 66 HG13 -0.03 0.03 0.03 -0.04 1.21 1.20 1a91A2 ILE 66 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.88 1a91A2 ILE 66 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.79 1a91A2 ALA 67 H -0.01 0.44 -0.05 -0.55 8.40 8.23 1a91A2 ALA 67 HA -0.01 0.09 0.53 -0.75 4.34 4.19 1a91A2 ALA 67 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1a91A2 VAL 68 H 0.00 0.23 -0.48 -0.55 8.24 7.44 1a91A2 VAL 68 HA 0.01 0.09 0.74 -0.75 4.13 4.21 1a91A2 VAL 68 HB 0.01 0.18 0.20 -0.04 2.12 2.46 1a91A2 VAL 68 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 1a91A2 VAL 68 HG23 0.00 -0.02 0.05 -0.04 0.95 0.95 1a91A2 GLY 69 H 0.01 0.30 -0.26 -0.55 8.43 7.94 1a91A2 GLY 69 HA2 0.05 0.05 0.56 -0.51 4.01 4.16 1a91A2 GLY 69 HA3 0.03 0.12 0.40 -0.51 4.01 4.06 1a91A2 LEU 70 H 0.01 0.26 -0.39 -0.55 8.37 7.70 1a91A2 LEU 70 HA 0.01 0.07 0.63 -0.75 4.35 4.31 1a91A2 LEU 70 HB2 -0.02 0.25 0.25 -0.04 1.64 2.07 1a91A2 LEU 70 HB3 -0.00 0.08 0.02 -0.04 1.64 1.69 1a91A2 LEU 70 HG -0.08 0.01 0.07 -0.04 1.64 1.59 1a91A2 LEU 70 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 1a91A2 LEU 70 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.86 1a91A2 GLY 71 H 0.02 0.24 -0.35 -0.55 8.43 7.79 1a91A2 GLY 71 HA2 0.03 0.06 0.50 -0.51 4.01 4.09 1a91A2 GLY 71 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 1a91A2 LEU 72 H 0.04 0.37 -0.24 -0.55 8.37 7.99 1a91A2 LEU 72 HA 0.01 0.06 0.53 -0.75 4.35 4.20 1a91A2 LEU 72 HB2 0.04 0.03 0.17 -0.04 1.64 1.84 1a91A2 LEU 72 HB3 -0.01 0.07 0.06 -0.04 1.64 1.73 1a91A2 LEU 72 HG 0.02 0.10 0.07 -0.04 1.64 1.79 1a91A2 LEU 72 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 1a91A2 LEU 72 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 1a91A2 TYR 73 H 0.13 0.14 -0.59 -0.55 8.29 7.42 1a91A2 TYR 73 HA -0.20 0.09 0.49 -0.75 4.56 4.19 1a91A2 TYR 73 HB2 -0.05 0.21 0.32 -0.04 3.06 3.49 1a91A2 TYR 73 HB3 -0.03 0.02 0.05 -0.04 2.98 2.98 1a91A2 TYR 73 HD2 -0.06 0.05 -0.02 -0.04 7.15 7.08 1a91A2 TYR 73 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 1a91A2 VAL 74 H 0.11 0.49 -0.05 -0.55 8.24 8.24 1a91A2 VAL 74 HA 0.08 0.08 0.48 -0.75 4.13 4.02 1a91A2 VAL 74 HB 0.04 0.10 0.13 -0.04 2.12 2.35 1a91A2 VAL 74 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1a91A2 VAL 74 HG23 0.07 0.02 0.06 -0.04 0.95 1.05 1a91A2 MET 75 H 0.03 0.18 -0.53 -0.55 8.47 7.60 1a91A2 MET 75 HA -0.01 0.07 0.45 -0.75 4.52 4.27 1a91A2 MET 75 HB2 0.01 0.19 0.16 -0.04 2.15 2.48 1a91A2 MET 75 HB3 0.01 0.05 0.10 -0.04 2.03 2.15 1a91A2 MET 75 HG2 -0.00 -0.03 -0.06 -0.04 2.63 2.50 1a91A2 MET 75 HG3 -0.00 -0.03 0.07 -0.04 2.56 2.55 1a91A2 MET 75 HE3 0.01 0.02 -0.01 -0.04 2.10 2.08 1a91A2 PHE 76 H 0.05 0.26 -0.42 -0.55 8.34 7.67 1a91A2 PHE 76 HA -0.10 0.03 0.54 -0.75 4.62 4.33 1a91A2 PHE 76 HB2 -0.32 0.02 0.13 -0.04 3.15 2.93 1a91A2 PHE 76 HB3 -0.44 0.19 0.16 -0.04 3.06 2.93 1a91A2 PHE 76 HD2 -0.20 0.04 -0.02 -0.04 7.28 7.06 1a91A2 PHE 76 HE2 0.05 -0.03 -0.04 -0.04 7.38 7.32 1a91A2 PHE 76 HZ 0.09 -0.03 -0.02 -0.04 7.32 7.32 1a91A2 ALA 77 H -0.02 0.18 -0.47 -0.55 8.40 7.54 1a91A2 ALA 77 HA -0.20 0.05 0.32 -0.75 4.34 3.76 1a91A2 ALA 77 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 1a91A2 VAL 78 H -0.09 0.12 -0.49 -0.55 8.24 7.23 1a91A2 VAL 78 HA -0.07 0.10 0.65 -0.75 4.13 4.06 1a91A2 VAL 78 HB -0.04 0.04 0.14 -0.04 2.12 2.21 1a91A2 VAL 78 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1a91A2 VAL 78 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 1a91A2 ALA 79 H -0.12 0.43 -0.10 -0.55 8.40 8.07 1a91A2 ALA 79 HA -0.08 0.06 0.24 -0.75 4.34 3.80 1a91A2 ALA 79 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39