============================================================================= 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 17.805 -3.992 -6.096 -99.200 -91.000 PHE 35 1.000 -16.929 0.648 3.690 -99.200 -91.000 PHE 53 1.000 -11.472 7.774 5.653 -99.200 -91.000 PHE 54 1.000 -14.277 3.128 4.225 -99.200 -91.000 TYR 73 0.840 15.779 1.284 -7.705 -99.200 -91.000 PHE 76 1.000 20.450 -0.621 -6.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a91A1 MET 1 HA 0.01 0.05 0.23 -0.75 4.52 4.07 1a91A1 MET 1 HB2 0.01 -0.09 0.15 -0.04 2.15 2.18 1a91A1 MET 1 HB3 0.01 0.08 -0.02 -0.04 2.03 2.06 1a91A1 MET 1 HG2 0.01 0.03 0.04 -0.04 2.63 2.67 1a91A1 MET 1 HG3 0.01 -0.00 0.07 -0.04 2.56 2.59 1a91A1 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1a91A1 GLU 2 H 0.01 0.20 0.14 -0.55 8.60 8.41 1a91A1 GLU 2 HA 0.01 0.12 0.62 -0.75 4.29 4.28 1a91A1 GLU 2 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 1a91A1 GLU 2 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 1a91A1 GLU 2 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 1a91A1 GLU 2 HG3 -0.01 0.00 0.11 -0.04 2.34 2.40 1a91A1 ASN 3 H 0.02 0.18 -0.03 -0.55 8.53 8.16 1a91A1 ASN 3 HA 0.05 0.15 0.50 -0.75 4.76 4.70 1a91A1 ASN 3 HB2 0.02 0.04 0.09 -0.04 2.88 3.00 1a91A1 ASN 3 HB3 0.03 0.04 -0.01 -0.04 2.79 2.81 1a91A1 ASN 3 HD21 0.02 0.05 0.07 -0.04 7.03 7.12 1a91A1 ASN 3 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 1a91A1 LEU 4 H 0.03 0.27 -0.16 -0.55 8.37 7.96 1a91A1 LEU 4 HA 0.03 0.04 0.46 -0.75 4.35 4.14 1a91A1 LEU 4 HB2 0.02 0.12 0.05 -0.04 1.64 1.79 1a91A1 LEU 4 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1a91A1 LEU 4 HG 0.02 0.02 0.07 -0.04 1.64 1.70 1a91A1 LEU 4 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1a91A1 LEU 4 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1a91A1 ASN 5 H 0.04 0.22 -0.73 -0.55 8.53 7.51 1a91A1 ASN 5 HA 0.03 0.06 0.51 -0.75 4.76 4.62 1a91A1 ASN 5 HB2 0.02 0.23 0.22 -0.04 2.88 3.31 1a91A1 ASN 5 HB3 0.03 0.04 0.07 -0.04 2.79 2.88 1a91A1 ASN 5 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 1a91A1 ASN 5 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71 1a91A1 MET 6 H 0.09 0.37 -0.04 -0.55 8.47 8.34 1a91A1 MET 6 HA 0.23 0.07 0.57 -0.75 4.52 4.64 1a91A1 MET 6 HB2 0.19 0.11 0.17 -0.04 2.15 2.57 1a91A1 MET 6 HB3 0.47 -0.02 0.08 -0.04 2.03 2.52 1a91A1 MET 6 HG2 0.12 0.13 0.13 -0.04 2.63 2.97 1a91A1 MET 6 HG3 0.08 0.04 0.18 -0.04 2.56 2.81 1a91A1 MET 6 HE3 0.07 -0.02 0.00 -0.04 2.10 2.12 1a91A1 ASP 7 H 0.09 0.26 -0.42 -0.55 8.40 7.78 1a91A1 ASP 7 HA 0.11 0.05 0.48 -0.75 4.63 4.52 1a91A1 ASP 7 HB2 0.05 0.06 0.07 -0.04 2.71 2.85 1a91A1 ASP 7 HB3 0.04 0.11 0.10 -0.04 2.70 2.91 1a91A1 LEU 8 H 0.06 0.36 -0.26 -0.55 8.37 7.98 1a91A1 LEU 8 HA 0.04 0.02 0.41 -0.75 4.35 4.07 1a91A1 LEU 8 HB2 0.03 0.20 0.22 -0.04 1.64 2.05 1a91A1 LEU 8 HB3 0.03 0.09 0.19 -0.04 1.64 1.92 1a91A1 LEU 8 HG 0.02 -0.00 0.02 -0.04 1.64 1.64 1a91A1 LEU 8 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 1a91A1 LEU 8 HD23 0.02 -0.01 0.02 -0.04 0.89 0.89 1a91A1 LEU 9 H 0.06 0.56 -0.04 -0.55 8.37 8.40 1a91A1 LEU 9 HA 0.02 -0.00 0.38 -0.75 4.35 4.00 1a91A1 LEU 9 HB2 0.05 0.07 0.13 -0.04 1.64 1.86 1a91A1 LEU 9 HB3 0.01 0.12 0.09 -0.04 1.64 1.83 1a91A1 LEU 9 HG 0.03 0.06 0.10 -0.04 1.64 1.79 1a91A1 LEU 9 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.65 1a91A1 LEU 9 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 1a91A1 TYR 10 H 0.09 0.35 -0.37 -0.55 8.29 7.81 1a91A1 TYR 10 HA -0.10 0.06 0.57 -0.75 4.56 4.33 1a91A1 TYR 10 HB2 -0.12 0.20 0.23 -0.04 3.06 3.33 1a91A1 TYR 10 HB3 -0.10 -0.04 -0.04 -0.04 2.98 2.76 1a91A1 TYR 10 HD2 -0.23 0.02 0.01 -0.04 7.15 6.91 1a91A1 TYR 10 HE2 -0.36 -0.01 -0.01 -0.04 6.85 6.43 1a91A1 MET 11 H 0.11 0.56 -0.05 -0.55 8.47 8.53 1a91A1 MET 11 HA 0.05 0.02 0.36 -0.75 4.52 4.20 1a91A1 MET 11 HB2 0.02 -0.06 0.11 -0.04 2.15 2.19 1a91A1 MET 11 HB3 0.03 0.04 0.14 -0.04 2.03 2.20 1a91A1 MET 11 HG2 0.02 -0.04 0.03 -0.04 2.63 2.60 1a91A1 MET 11 HG3 0.04 0.19 0.17 -0.04 2.56 2.92 1a91A1 MET 11 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1a91A1 ALA 12 H 0.05 0.35 -0.45 -0.55 8.40 7.81 1a91A1 ALA 12 HA 0.03 0.05 0.51 -0.75 4.34 4.17 1a91A1 ALA 12 HB3 0.03 0.06 0.09 -0.04 1.41 1.55 1a91A1 ALA 13 H 0.05 0.49 -0.06 -0.55 8.40 8.33 1a91A1 ALA 13 HA 0.03 -0.04 0.57 -0.75 4.34 4.14 1a91A1 ALA 13 HB3 0.06 0.07 0.17 -0.04 1.41 1.67 1a91A1 ALA 14 H 0.05 0.27 -0.56 -0.55 8.40 7.62 1a91A1 ALA 14 HA 0.03 0.08 0.54 -0.75 4.34 4.24 1a91A1 ALA 14 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1a91A1 VAL 15 H 0.03 0.36 -0.18 -0.55 8.24 7.90 1a91A1 VAL 15 HA 0.01 0.07 0.68 -0.75 4.13 4.14 1a91A1 VAL 15 HB 0.02 0.17 0.27 -0.04 2.12 2.53 1a91A1 VAL 15 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1a91A1 VAL 15 HG23 0.01 -0.01 0.05 -0.04 0.95 0.97 1a91A1 MET 16 H 0.02 0.26 -0.21 -0.55 8.47 8.00 1a91A1 MET 16 HA 0.01 0.09 0.54 -0.75 4.52 4.41 1a91A1 MET 16 HB2 0.02 -0.03 0.29 -0.04 2.15 2.40 1a91A1 MET 16 HB3 0.01 -0.01 0.12 -0.04 2.03 2.11 1a91A1 MET 16 HG2 0.02 0.14 0.03 -0.04 2.63 2.78 1a91A1 MET 16 HG3 0.02 -0.04 -0.07 -0.04 2.56 2.43 1a91A1 MET 16 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1a91A1 MET 17 H 0.01 0.59 0.18 -0.55 8.47 8.70 1a91A1 MET 17 HA 0.00 -0.07 0.41 -0.75 4.52 4.11 1a91A1 MET 17 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 1a91A1 MET 17 HB3 0.00 -0.07 -0.25 -0.04 2.03 1.66 1a91A1 MET 17 HG2 0.01 0.01 0.23 -0.04 2.63 2.84 1a91A1 MET 17 HG3 0.01 0.20 0.12 -0.04 2.56 2.85 1a91A1 MET 17 HE3 -0.01 0.00 0.01 -0.04 2.10 2.05 1a91A1 GLY 18 H 0.01 0.12 -0.63 -0.55 8.43 7.39 1a91A1 GLY 18 HA2 0.00 0.03 0.61 -0.51 4.01 4.14 1a91A1 GLY 18 HA3 0.01 0.35 0.30 -0.51 4.01 4.16 1a91A1 LEU 19 H 0.01 0.33 -0.33 -0.55 8.37 7.83 1a91A1 LEU 19 HA 0.01 0.02 0.31 -0.75 4.35 3.93 1a91A1 LEU 19 HB2 0.01 0.13 0.22 -0.04 1.64 1.95 1a91A1 LEU 19 HB3 0.01 0.10 0.26 -0.04 1.64 1.96 1a91A1 LEU 19 HG 0.01 -0.05 0.05 -0.04 1.64 1.60 1a91A1 LEU 19 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 1a91A1 LEU 19 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.68 1a91A1 ALA 20 H 0.00 0.45 0.04 -0.55 8.40 8.35 1a91A1 ALA 20 HA 0.01 0.08 0.52 -0.75 4.34 4.19 1a91A1 ALA 20 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1a91A1 ALA 21 H 0.00 0.24 -0.09 -0.55 8.40 8.01 1a91A1 ALA 21 HA -0.00 -0.02 0.49 -0.75 4.34 4.05 1a91A1 ALA 21 HB3 -0.00 0.05 0.14 -0.04 1.41 1.55 1a91A1 ILE 22 H 0.00 0.35 -0.51 -0.55 8.25 7.55 1a91A1 ILE 22 HA 0.00 0.08 0.85 -0.75 4.18 4.35 1a91A1 ILE 22 HB 0.00 -0.08 0.08 -0.04 1.89 1.86 1a91A1 ILE 22 HG12 0.00 -0.01 0.04 -0.04 1.49 1.49 1a91A1 ILE 22 HG13 0.00 0.22 0.15 -0.04 1.21 1.55 1a91A1 ILE 22 HG23 0.00 0.03 0.04 -0.04 0.93 0.96 1a91A1 ILE 22 HD13 0.00 -0.04 -0.15 -0.04 0.88 0.66 1a91A1 GLY 23 H 0.01 0.36 -0.07 -0.55 8.43 8.18 1a91A1 GLY 23 HA2 0.01 0.02 0.48 -0.51 4.01 4.01 1a91A1 GLY 23 HA3 0.01 0.12 0.38 -0.51 4.01 4.00 1a91A1 ALA 24 H 0.01 0.60 -0.09 -0.55 8.40 8.36 1a91A1 ALA 24 HA 0.01 0.01 0.60 -0.75 4.34 4.21 1a91A1 ALA 24 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1a91A1 ALA 25 H 0.01 0.28 -0.40 -0.55 8.40 7.74 1a91A1 ALA 25 HA 0.01 0.01 0.25 -0.75 4.34 3.85 1a91A1 ALA 25 HB3 0.00 0.06 0.17 -0.04 1.41 1.61 1a91A1 ILE 26 H 0.01 0.57 -0.09 -0.55 8.25 8.20 1a91A1 ILE 26 HA 0.02 0.06 0.55 -0.75 4.18 4.04 1a91A1 ILE 26 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 1a91A1 ILE 26 HG12 0.01 0.19 0.18 -0.04 1.49 1.84 1a91A1 ILE 26 HG13 0.02 0.06 -0.08 -0.04 1.21 1.17 1a91A1 ILE 26 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 1a91A1 ILE 26 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 1a91A1 GLY 27 H 0.03 0.44 -0.38 -0.55 8.43 7.97 1a91A1 GLY 27 HA2 0.05 0.02 0.67 -0.51 4.01 4.23 1a91A1 GLY 27 HA3 0.05 0.17 0.37 -0.51 4.01 4.10 1a91A1 ILE 28 H 0.04 0.62 0.11 -0.55 8.25 8.46 1a91A1 ILE 28 HA 0.08 0.03 0.59 -0.75 4.18 4.11 1a91A1 ILE 28 HB 0.03 0.18 0.15 -0.04 1.89 2.21 1a91A1 ILE 28 HG12 0.01 0.07 0.23 -0.04 1.49 1.77 1a91A1 ILE 28 HG13 0.02 0.10 0.20 -0.04 1.21 1.49 1a91A1 ILE 28 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.83 1a91A1 ILE 28 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 1a91A1 GLY 29 H 0.04 0.18 -0.55 -0.55 8.43 7.55 1a91A1 GLY 29 HA2 0.03 0.07 0.24 -0.51 4.01 3.84 1a91A1 GLY 29 HA3 0.03 0.11 0.25 -0.51 4.01 3.88 1a91A1 ILE 30 H 0.04 0.41 -0.07 -0.55 8.25 8.08 1a91A1 ILE 30 HA 0.01 0.07 0.56 -0.75 4.18 4.06 1a91A1 ILE 30 HB 0.02 0.01 0.26 -0.04 1.89 2.14 1a91A1 ILE 30 HG12 0.00 -0.04 0.05 -0.04 1.49 1.47 1a91A1 ILE 30 HG13 0.01 0.07 0.13 -0.04 1.21 1.39 1a91A1 ILE 30 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 1a91A1 ILE 30 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 1a91A1 LEU 31 H 0.07 0.41 0.12 -0.55 8.37 8.43 1a91A1 LEU 31 HA 0.02 0.03 0.41 -0.75 4.35 4.06 1a91A1 LEU 31 HB2 0.16 0.28 0.24 -0.04 1.64 2.28 1a91A1 LEU 31 HB3 0.31 -0.03 0.03 -0.04 1.64 1.91 1a91A1 LEU 31 HG 0.01 -0.03 0.06 -0.04 1.64 1.63 1a91A1 LEU 31 HD13 0.04 -0.01 0.04 -0.04 0.93 0.95 1a91A1 LEU 31 HD23 0.20 -0.00 0.01 -0.04 0.89 1.06 1a91A1 GLY 32 H 0.17 0.36 -0.08 -0.55 8.43 8.33 1a91A1 GLY 32 HA2 0.27 -0.06 0.32 -0.51 4.01 4.02 1a91A1 GLY 32 HA3 0.15 0.17 0.30 -0.51 4.01 4.12 1a91A1 GLY 33 H 0.08 0.22 -0.83 -0.55 8.43 7.35 1a91A1 GLY 33 HA2 0.05 0.03 0.64 -0.51 4.01 4.23 1a91A1 GLY 33 HA3 0.04 0.24 0.34 -0.51 4.01 4.12 1a91A1 LYS 34 H 0.03 0.52 0.04 -0.55 8.42 8.45 1a91A1 LYS 34 HA -0.02 0.05 0.47 -0.75 4.32 4.06 1a91A1 LYS 34 HB2 -0.07 0.06 0.15 -0.04 1.87 1.97 1a91A1 LYS 34 HB3 -0.16 0.08 0.17 -0.04 1.79 1.83 1a91A1 LYS 34 HG2 -0.18 -0.02 -0.01 -0.04 1.46 1.21 1a91A1 LYS 34 HG3 -0.22 -0.03 -0.14 -0.04 1.46 1.02 1a91A1 LYS 34 HD2 -0.06 -0.02 0.08 -0.04 1.69 1.65 1a91A1 LYS 34 HD3 -0.07 0.01 0.03 -0.04 1.68 1.61 1a91A1 LYS 34 HE2 -0.06 0.00 0.00 -0.04 2.99 2.89 1a91A1 LYS 34 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1a91A1 PHE 35 H 0.20 0.59 0.01 -0.55 8.34 8.59 1a91A1 PHE 35 HA -0.05 0.07 0.38 -0.75 4.62 4.28 1a91A1 PHE 35 HB2 0.01 0.17 0.07 -0.04 3.15 3.36 1a91A1 PHE 35 HB3 0.10 -0.04 -0.07 -0.04 3.06 3.01 1a91A1 PHE 35 HD2 -0.20 -0.03 -0.09 -0.04 7.28 6.92 1a91A1 PHE 35 HE2 -0.69 -0.01 -0.04 -0.04 7.38 6.60 1a91A1 PHE 35 HZ -0.79 -0.00 -0.04 -0.04 7.32 6.44 1a91A1 LEU 36 H 0.15 0.37 -0.32 -0.55 8.37 8.03 1a91A1 LEU 36 HA 0.11 0.07 0.72 -0.75 4.35 4.49 1a91A1 LEU 36 HB2 0.09 0.12 0.15 -0.04 1.64 1.96 1a91A1 LEU 36 HB3 0.06 0.11 0.03 -0.04 1.64 1.81 1a91A1 LEU 36 HG 0.05 -0.09 0.12 -0.04 1.64 1.67 1a91A1 LEU 36 HD13 0.06 0.00 0.06 -0.04 0.93 1.00 1a91A1 LEU 36 HD23 0.04 0.01 -0.00 -0.04 0.89 0.89 1a91A1 GLU 37 H 0.05 0.29 -0.46 -0.55 8.60 7.93 1a91A1 GLU 37 HA 0.02 0.05 0.68 -0.75 4.29 4.29 1a91A1 GLU 37 HB2 -0.00 0.14 0.16 -0.04 2.09 2.35 1a91A1 GLU 37 HB3 -0.00 -0.05 0.18 -0.04 1.99 2.08 1a91A1 GLU 37 HG2 0.02 0.19 0.08 -0.04 2.34 2.59 1a91A1 GLU 37 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1a91A1 GLY 38 H 0.07 0.11 -0.74 -0.55 8.43 7.32 1a91A1 GLY 38 HA2 0.02 0.12 0.77 -0.51 4.01 4.41 1a91A1 GLY 38 HA3 0.06 0.08 0.30 -0.51 4.01 3.93 1a91A1 ALA 39 H 0.08 0.11 -0.16 -0.55 8.40 7.88 1a91A1 ALA 39 HA 0.06 0.02 0.30 -0.75 4.34 3.97 1a91A1 ALA 39 HB3 0.06 0.04 -0.02 -0.04 1.41 1.45 1a91A1 ALA 40 H 0.03 0.18 -0.33 -0.55 8.40 7.74 1a91A1 ALA 40 HA 0.02 0.03 0.27 -0.75 4.34 3.91 1a91A1 ALA 40 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1a91A1 ARG 41 H 0.02 0.10 -0.24 -0.55 8.46 7.79 1a91A1 ARG 41 HA 0.01 0.07 0.48 -0.75 4.34 4.15 1a91A1 ARG 41 HB2 0.01 -0.03 0.04 -0.04 1.90 1.87 1a91A1 ARG 41 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1a91A1 ARG 41 HG2 0.01 0.09 -0.04 -0.04 1.67 1.69 1a91A1 ARG 41 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 1a91A1 ARG 41 HD2 0.01 -0.14 -0.10 -0.04 3.22 2.95 1a91A1 ARG 41 HD3 0.01 0.01 0.12 -0.04 3.22 3.32 1a91A1 GLN 42 H 0.02 0.05 -0.44 -0.55 8.47 7.56 1a91A1 GLN 42 HA 0.02 0.04 0.61 -0.75 4.36 4.27 1a91A1 GLN 42 HB2 0.03 0.06 0.05 -0.04 2.15 2.25 1a91A1 GLN 42 HB3 0.02 -0.06 0.17 -0.04 2.02 2.12 1a91A1 GLN 42 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 1a91A1 GLN 42 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1a91A1 GLN 42 HE21 0.02 -0.01 0.06 -0.04 6.97 7.01 1a91A1 GLN 42 HE22 0.04 -0.07 0.02 -0.04 7.69 7.63 1a91A1 PRO 43 HA 0.01 0.21 0.75 -0.51 4.44 4.90 1a91A1 PRO 43 HB2 0.01 -0.09 0.07 -0.04 2.28 2.23 1a91A1 PRO 43 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 1a91A1 PRO 43 HG2 0.01 -0.16 0.15 -0.04 2.03 1.99 1a91A1 PRO 43 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1a91A1 PRO 43 HD2 0.02 0.05 0.27 -0.04 3.68 3.98 1a91A1 PRO 43 HD3 0.01 0.18 0.15 -0.04 3.65 3.96 1a91A1 ASP 44 H 0.02 0.18 0.07 -0.55 8.40 8.11 1a91A1 ASP 44 HA 0.03 0.14 0.58 -0.75 4.63 4.62 1a91A1 ASP 44 HB2 0.02 -0.02 0.13 -0.04 2.71 2.79 1a91A1 ASP 44 HB3 0.02 -0.04 0.16 -0.04 2.70 2.80 1a91A1 LEU 45 H 0.02 0.17 -0.82 -0.55 8.37 7.19 1a91A1 LEU 45 HA 0.01 0.21 0.77 -0.75 4.35 4.59 1a91A1 LEU 45 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 1a91A1 LEU 45 HB3 0.01 -0.08 0.13 -0.04 1.64 1.66 1a91A1 LEU 45 HG 0.01 0.01 0.00 -0.04 1.64 1.62 1a91A1 LEU 45 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.76 1a91A1 LEU 45 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1a91A1 ILE 46 H 0.01 0.15 0.11 -0.55 8.25 7.97 1a91A1 ILE 46 HA 0.01 0.12 0.59 -0.75 4.18 4.15 1a91A1 ILE 46 HB 0.02 0.08 0.19 -0.04 1.89 2.13 1a91A1 ILE 46 HG12 0.01 -0.05 0.07 -0.04 1.49 1.48 1a91A1 ILE 46 HG13 0.01 0.05 0.05 -0.04 1.21 1.28 1a91A1 ILE 46 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 1a91A1 ILE 46 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1a91A1 PRO 47 HA 0.04 0.03 0.30 -0.51 4.44 4.31 1a91A1 PRO 47 HB2 0.08 0.06 0.06 -0.04 2.28 2.44 1a91A1 PRO 47 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 1a91A1 PRO 47 HG2 0.04 0.09 -0.03 -0.04 2.03 2.09 1a91A1 PRO 47 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 1a91A1 PRO 47 HD2 0.03 0.04 0.12 -0.04 3.68 3.82 1a91A1 PRO 47 HD3 0.03 0.08 0.21 -0.04 3.65 3.92 1a91A1 LEU 48 H 0.03 0.17 -0.86 -0.55 8.37 7.16 1a91A1 LEU 48 HA 0.04 0.13 0.70 -0.75 4.35 4.46 1a91A1 LEU 48 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.60 1a91A1 LEU 48 HB3 0.02 0.18 -0.12 -0.04 1.64 1.67 1a91A1 LEU 48 HG 0.02 -0.07 0.06 -0.04 1.64 1.62 1a91A1 LEU 48 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 1a91A1 LEU 48 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.70 1a91A1 LEU 49 H 0.01 0.39 -0.13 -0.55 8.37 8.10 1a91A1 LEU 49 HA -0.00 0.09 0.42 -0.75 4.35 4.10 1a91A1 LEU 49 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.69 1a91A1 LEU 49 HB3 0.00 0.14 0.19 -0.04 1.64 1.94 1a91A1 LEU 49 HG -0.01 0.05 0.06 -0.04 1.64 1.71 1a91A1 LEU 49 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.70 1a91A1 LEU 49 HD23 -0.00 0.00 0.08 -0.04 0.89 0.93 1a91A1 ARG 50 H 0.01 0.21 -0.10 -0.55 8.46 8.02 1a91A1 ARG 50 HA -0.07 0.09 0.65 -0.75 4.34 4.26 1a91A1 ARG 50 HB2 0.05 0.01 0.05 -0.04 1.90 1.97 1a91A1 ARG 50 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 1a91A1 ARG 50 HG2 0.08 -0.00 0.00 -0.04 1.67 1.71 1a91A1 ARG 50 HG3 0.06 0.02 0.06 -0.04 1.67 1.77 1a91A1 ARG 50 HD2 -0.07 -0.04 -0.36 -0.04 3.22 2.71 1a91A1 ARG 50 HD3 0.15 -0.02 -0.07 -0.04 3.22 3.24 1a91A1 THR 51 H 0.04 0.26 -0.52 -0.55 8.28 7.51 1a91A1 THR 51 HA 0.13 -0.01 0.36 -0.75 4.39 4.13 1a91A1 THR 51 HB 0.06 0.21 0.09 -0.04 4.32 4.63 1a91A1 THR 51 HG23 0.11 -0.03 0.02 -0.04 1.22 1.28 1a91A1 GLN 52 H -0.01 0.26 -0.56 -0.55 8.47 7.60 1a91A1 GLN 52 HA -0.03 0.03 0.56 -0.75 4.36 4.16 1a91A1 GLN 52 HB2 -0.03 0.11 0.16 -0.04 2.15 2.35 1a91A1 GLN 52 HB3 -0.04 -0.06 0.05 -0.04 2.02 1.93 1a91A1 GLN 52 HG2 -0.01 0.19 0.18 -0.04 2.40 2.73 1a91A1 GLN 52 HG3 -0.01 0.01 0.17 -0.04 2.39 2.52 1a91A1 GLN 52 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1a91A1 GLN 52 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1a91A1 PHE 53 H -0.09 0.36 -0.11 -0.55 8.34 7.95 1a91A1 PHE 53 HA -0.31 -0.01 0.28 -0.75 4.62 3.83 1a91A1 PHE 53 HB2 -0.44 0.01 0.18 -0.04 3.15 2.86 1a91A1 PHE 53 HB3 -1.41 0.12 0.04 -0.04 3.06 1.77 1a91A1 PHE 53 HD2 -0.60 0.01 -0.06 -0.04 7.28 6.59 1a91A1 PHE 53 HE2 -0.10 0.01 -0.01 -0.04 7.38 7.24 1a91A1 PHE 53 HZ -0.07 0.01 -0.01 -0.04 7.32 7.21 1a91A1 PHE 54 H -0.40 0.29 -0.63 -0.55 8.34 7.04 1a91A1 PHE 54 HA -0.05 0.08 0.88 -0.75 4.62 4.79 1a91A1 PHE 54 HB2 -0.12 0.11 0.02 -0.04 3.15 3.11 1a91A1 PHE 54 HB3 0.07 -0.07 -0.02 -0.04 3.06 3.00 1a91A1 PHE 54 HD2 -0.39 -0.01 -0.09 -0.04 7.28 6.75 1a91A1 PHE 54 HE2 -0.26 -0.03 -0.09 -0.04 7.38 6.96 1a91A1 PHE 54 HZ -0.12 -0.01 -0.05 -0.04 7.32 7.11 1a91A1 ILE 55 H -0.00 0.56 0.15 -0.55 8.25 8.40 1a91A1 ILE 55 HA 0.04 0.05 0.76 -0.75 4.18 4.28 1a91A1 ILE 55 HB 0.01 -0.04 0.15 -0.04 1.89 1.97 1a91A1 ILE 55 HG12 -0.02 0.18 0.28 -0.04 1.49 1.89 1a91A1 ILE 55 HG13 -0.04 -0.04 -0.06 -0.04 1.21 1.04 1a91A1 ILE 55 HG23 0.06 0.06 0.11 -0.04 0.93 1.12 1a91A1 ILE 55 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 1a91A1 VAL 56 H -0.14 0.52 -0.15 -0.55 8.24 7.93 1a91A1 VAL 56 HA -0.11 0.01 0.53 -0.75 4.13 3.80 1a91A1 VAL 56 HB -0.34 0.10 -0.01 -0.04 2.12 1.83 1a91A1 VAL 56 HG13 -0.25 -0.01 -0.11 -0.04 0.97 0.57 1a91A1 VAL 56 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.72 1a91A1 MET 57 H -0.30 0.46 -0.12 -0.55 8.47 7.97 1a91A1 MET 57 HA -0.22 0.02 0.50 -0.75 4.52 4.06 1a91A1 MET 57 HB2 -0.20 0.06 0.18 -0.04 2.15 2.15 1a91A1 MET 57 HB3 0.00 0.14 0.22 -0.04 2.03 2.36 1a91A1 MET 57 HG2 0.07 0.01 -0.26 -0.04 2.63 2.40 1a91A1 MET 57 HG3 0.02 -0.04 0.02 -0.04 2.56 2.52 1a91A1 MET 57 HE3 0.29 0.00 -0.00 -0.04 2.10 2.35 1a91A1 GLY 58 H -0.04 0.24 -0.63 -0.55 8.43 7.45 1a91A1 GLY 58 HA2 -0.00 0.06 0.62 -0.51 4.01 4.18 1a91A1 GLY 58 HA3 0.00 0.13 0.31 -0.51 4.01 3.95 1a91A1 LEU 59 H -0.06 0.33 -0.02 -0.55 8.37 8.08 1a91A1 LEU 59 HA -0.03 0.03 0.40 -0.75 4.35 4.00 1a91A1 LEU 59 HB2 -0.07 0.08 0.21 -0.04 1.64 1.82 1a91A1 LEU 59 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 1a91A1 LEU 59 HG -0.03 0.21 0.10 -0.04 1.64 1.88 1a91A1 LEU 59 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.79 1a91A1 LEU 59 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 1a91A1 VAL 60 H -0.07 0.43 -0.31 -0.55 8.24 7.73 1a91A1 VAL 60 HA -0.05 0.03 0.54 -0.75 4.13 3.90 1a91A1 VAL 60 HB -0.06 -0.03 0.04 -0.04 2.12 2.03 1a91A1 VAL 60 HG13 -0.10 0.03 0.01 -0.04 0.97 0.86 1a91A1 VAL 60 HG23 -0.10 0.03 -0.01 -0.04 0.95 0.83 1a91A1 ASP 61 H -0.03 0.22 -0.43 -0.55 8.40 7.61 1a91A1 ASP 61 HA -0.01 0.07 0.50 -0.75 4.63 4.44 1a91A1 ASP 61 HB2 -0.01 0.17 0.19 -0.04 2.71 3.03 1a91A1 ASP 61 HB3 -0.00 0.06 0.12 -0.04 2.70 2.83 1a91A1 ALA 62 H -0.02 0.31 -0.23 -0.55 8.40 7.92 1a91A1 ALA 62 HA -0.01 0.00 0.46 -0.75 4.34 4.04 1a91A1 ALA 62 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1a91A1 ILE 63 H -0.02 0.29 -0.22 -0.55 8.25 7.75 1a91A1 ILE 63 HA -0.01 -0.01 0.44 -0.75 4.18 3.85 1a91A1 ILE 63 HB -0.03 0.14 0.27 -0.04 1.89 2.24 1a91A1 ILE 63 HG12 -0.02 0.02 0.08 -0.04 1.49 1.53 1a91A1 ILE 63 HG13 -0.03 0.01 0.02 -0.04 1.21 1.17 1a91A1 ILE 63 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.83 1a91A1 ILE 63 HD13 -0.01 -0.03 0.05 -0.04 0.88 0.84 1a91A1 PRO 64 HA -0.00 0.10 0.40 -0.51 4.44 4.43 1a91A1 PRO 64 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 1a91A1 PRO 64 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1a91A1 PRO 64 HG2 -0.00 0.04 -0.08 -0.04 2.03 1.95 1a91A1 PRO 64 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 1a91A1 PRO 64 HD2 -0.01 0.13 -0.58 -0.04 3.68 3.18 1a91A1 PRO 64 HD3 -0.01 0.38 0.02 -0.04 3.65 4.00 1a91A1 MET 65 H -0.00 0.34 -0.47 -0.55 8.47 7.80 1a91A1 MET 65 HA 0.01 0.10 0.64 -0.75 4.52 4.51 1a91A1 MET 65 HB2 -0.00 0.17 0.08 -0.04 2.15 2.36 1a91A1 MET 65 HB3 0.00 -0.09 -0.15 -0.04 2.03 1.75 1a91A1 MET 65 HG2 0.00 0.04 -0.02 -0.04 2.63 2.61 1a91A1 MET 65 HG3 0.01 -0.09 -0.08 -0.04 2.56 2.35 1a91A1 MET 65 HE3 0.00 0.02 -0.14 -0.04 2.10 1.95 1a91A1 ILE 66 H -0.00 0.41 0.02 -0.55 8.25 8.12 1a91A1 ILE 66 HA -0.00 0.11 0.74 -0.75 4.18 4.27 1a91A1 ILE 66 HB -0.01 0.17 0.12 -0.04 1.89 2.13 1a91A1 ILE 66 HG12 -0.02 0.00 0.06 -0.04 1.49 1.49 1a91A1 ILE 66 HG13 -0.02 0.03 0.02 -0.04 1.21 1.19 1a91A1 ILE 66 HG23 -0.01 0.04 -0.03 -0.04 0.93 0.89 1a91A1 ILE 66 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 1a91A1 ALA 67 H -0.00 0.39 -0.04 -0.55 8.40 8.21 1a91A1 ALA 67 HA 0.00 0.11 0.58 -0.75 4.34 4.28 1a91A1 ALA 67 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1a91A1 VAL 68 H 0.01 0.16 -0.45 -0.55 8.24 7.40 1a91A1 VAL 68 HA 0.01 0.11 0.72 -0.75 4.13 4.22 1a91A1 VAL 68 HB 0.01 0.12 0.23 -0.04 2.12 2.43 1a91A1 VAL 68 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 1a91A1 VAL 68 HG23 0.01 -0.01 0.06 -0.04 0.95 0.97 1a91A1 GLY 69 H 0.01 0.25 -0.42 -0.55 8.43 7.73 1a91A1 GLY 69 HA2 0.04 0.04 0.57 -0.51 4.01 4.15 1a91A1 GLY 69 HA3 0.02 0.16 0.41 -0.51 4.01 4.09 1a91A1 LEU 70 H 0.02 0.17 -0.54 -0.55 8.37 7.48 1a91A1 LEU 70 HA 0.07 0.09 0.63 -0.75 4.35 4.38 1a91A1 LEU 70 HB2 0.01 0.21 0.28 -0.04 1.64 2.09 1a91A1 LEU 70 HB3 0.02 0.07 0.02 -0.04 1.64 1.72 1a91A1 LEU 70 HG 0.00 0.01 0.07 -0.04 1.64 1.69 1a91A1 LEU 70 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1a91A1 LEU 70 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 1a91A1 GLY 71 H 0.03 0.24 -0.33 -0.55 8.43 7.82 1a91A1 GLY 71 HA2 0.03 0.07 0.48 -0.51 4.01 4.09 1a91A1 GLY 71 HA3 0.02 0.11 0.34 -0.51 4.01 3.98 1a91A1 LEU 72 H 0.05 0.34 -0.24 -0.55 8.37 7.97 1a91A1 LEU 72 HA 0.02 0.06 0.58 -0.75 4.35 4.26 1a91A1 LEU 72 HB2 0.05 0.02 0.19 -0.04 1.64 1.85 1a91A1 LEU 72 HB3 0.03 0.14 0.12 -0.04 1.64 1.89 1a91A1 LEU 72 HG 0.02 0.07 0.05 -0.04 1.64 1.75 1a91A1 LEU 72 HD13 0.02 -0.05 -0.17 -0.04 0.93 0.69 1a91A1 LEU 72 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1a91A1 TYR 73 H 0.15 0.17 -0.50 -0.55 8.29 7.56 1a91A1 TYR 73 HA 0.01 0.10 0.55 -0.75 4.56 4.47 1a91A1 TYR 73 HB2 -0.02 0.22 0.22 -0.04 3.06 3.44 1a91A1 TYR 73 HB3 0.02 0.04 0.12 -0.04 2.98 3.11 1a91A1 TYR 73 HD2 -0.08 0.02 -0.04 -0.04 7.15 7.01 1a91A1 TYR 73 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.76 1a91A1 VAL 74 H 0.10 0.44 -0.13 -0.55 8.24 8.10 1a91A1 VAL 74 HA -0.00 0.08 0.54 -0.75 4.13 4.00 1a91A1 VAL 74 HB 0.03 0.07 0.15 -0.04 2.12 2.33 1a91A1 VAL 74 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1a91A1 VAL 74 HG23 0.07 0.02 0.06 -0.04 0.95 1.06 1a91A1 MET 75 H 0.00 0.23 -0.45 -0.55 8.47 7.71 1a91A1 MET 75 HA -0.04 0.06 0.44 -0.75 4.52 4.22 1a91A1 MET 75 HB2 -0.00 0.17 0.17 -0.04 2.15 2.44 1a91A1 MET 75 HB3 0.00 0.07 0.11 -0.04 2.03 2.17 1a91A1 MET 75 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.52 1a91A1 MET 75 HG3 -0.02 -0.02 0.07 -0.04 2.56 2.55 1a91A1 MET 75 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 1a91A1 PHE 76 H -0.02 0.25 -0.43 -0.55 8.34 7.59 1a91A1 PHE 76 HA -0.17 -0.02 0.50 -0.75 4.62 4.17 1a91A1 PHE 76 HB2 -0.38 -0.05 0.08 -0.04 3.15 2.75 1a91A1 PHE 76 HB3 -0.54 0.10 0.20 -0.04 3.06 2.78 1a91A1 PHE 76 HD2 -0.84 0.01 0.08 -0.04 7.28 6.49 1a91A1 PHE 76 HE2 -0.16 -0.04 -0.02 -0.04 7.38 7.11 1a91A1 PHE 76 HZ 0.06 -0.04 -0.03 -0.04 7.32 7.27 1a91A1 ALA 77 H -0.32 0.21 -0.45 -0.55 8.40 7.29 1a91A1 ALA 77 HA -0.72 0.05 0.33 -0.75 4.34 3.25 1a91A1 ALA 77 HB3 -0.22 0.02 0.09 -0.04 1.41 1.27 1a91A1 VAL 78 H -0.19 0.11 -0.51 -0.55 8.24 7.10 1a91A1 VAL 78 HA -0.11 0.05 0.61 -0.75 4.13 3.93 1a91A1 VAL 78 HB -0.08 0.09 0.13 -0.04 2.12 2.22 1a91A1 VAL 78 HG13 -0.05 -0.04 -0.07 -0.04 0.97 0.78 1a91A1 VAL 78 HG23 -0.06 0.03 0.02 -0.04 0.95 0.89 1a91A1 ALA 79 H -0.14 0.31 -0.16 -0.55 8.40 7.87 1a91A1 ALA 79 HA -0.06 0.03 0.20 -0.75 4.34 3.76 1a91A1 ALA 79 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.39