============================================================================= 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 16.517 -3.544 -7.550 -99.200 -91.000 PHE 35 1.000 -17.464 1.134 2.132 -99.200 -91.000 PHE 53 1.000 -13.100 8.528 4.970 -99.200 -91.000 PHE 54 1.000 -14.122 1.671 3.731 -99.200 -91.000 TYR 73 0.840 15.289 2.229 -8.031 -99.200 -91.000 PHE 76 1.000 19.474 -0.460 -7.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a91A8 MET 1 HA 0.01 0.05 0.24 -0.75 4.52 4.06 1a91A8 MET 1 HB2 0.00 -0.10 0.16 -0.04 2.15 2.17 1a91A8 MET 1 HB3 0.00 0.09 -0.00 -0.04 2.03 2.07 1a91A8 MET 1 HG2 0.00 0.03 0.05 -0.04 2.63 2.67 1a91A8 MET 1 HG3 0.00 -0.01 0.07 -0.04 2.56 2.58 1a91A8 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1a91A8 GLU 2 H 0.00 0.17 0.15 -0.55 8.60 8.37 1a91A8 GLU 2 HA -0.01 0.15 0.69 -0.75 4.29 4.37 1a91A8 GLU 2 HB2 -0.01 -0.00 0.16 -0.04 2.09 2.20 1a91A8 GLU 2 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.02 1a91A8 GLU 2 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 1a91A8 GLU 2 HG3 -0.03 0.10 0.11 -0.04 2.34 2.48 1a91A8 ASN 3 H 0.02 0.16 -0.00 -0.55 8.53 8.16 1a91A8 ASN 3 HA 0.05 0.15 0.44 -0.75 4.76 4.64 1a91A8 ASN 3 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 1a91A8 ASN 3 HB3 0.02 0.05 0.08 -0.04 2.79 2.90 1a91A8 ASN 3 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 1a91A8 ASN 3 HD22 0.05 0.02 -0.01 -0.04 7.74 7.76 1a91A8 LEU 4 H 0.02 0.33 -0.10 -0.55 8.37 8.08 1a91A8 LEU 4 HA 0.04 0.05 0.49 -0.75 4.35 4.17 1a91A8 LEU 4 HB2 0.02 -0.01 0.09 -0.04 1.64 1.71 1a91A8 LEU 4 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 1a91A8 LEU 4 HG 0.02 0.10 0.02 -0.04 1.64 1.73 1a91A8 LEU 4 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 1a91A8 LEU 4 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1a91A8 ASN 5 H 0.03 0.25 -0.67 -0.55 8.53 7.59 1a91A8 ASN 5 HA 0.03 0.05 0.51 -0.75 4.76 4.60 1a91A8 ASN 5 HB2 0.01 0.32 0.17 -0.04 2.88 3.34 1a91A8 ASN 5 HB3 0.01 0.10 0.04 -0.04 2.79 2.89 1a91A8 ASN 5 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1a91A8 ASN 5 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1a91A8 MET 6 H 0.07 0.43 -0.04 -0.55 8.47 8.39 1a91A8 MET 6 HA 0.24 0.04 0.54 -0.75 4.52 4.58 1a91A8 MET 6 HB2 0.17 0.12 0.20 -0.04 2.15 2.60 1a91A8 MET 6 HB3 0.46 -0.05 0.07 -0.04 2.03 2.47 1a91A8 MET 6 HG2 -0.08 0.00 0.11 -0.04 2.63 2.63 1a91A8 MET 6 HG3 0.01 0.14 0.18 -0.04 2.56 2.85 1a91A8 MET 6 HE3 0.15 -0.02 0.00 -0.04 2.10 2.19 1a91A8 ASP 7 H 0.11 0.31 -0.43 -0.55 8.40 7.84 1a91A8 ASP 7 HA 0.14 0.05 0.49 -0.75 4.63 4.55 1a91A8 ASP 7 HB2 0.06 0.07 0.07 -0.04 2.71 2.87 1a91A8 ASP 7 HB3 0.05 0.12 0.11 -0.04 2.70 2.94 1a91A8 LEU 8 H 0.07 0.39 -0.22 -0.55 8.37 8.06 1a91A8 LEU 8 HA 0.05 0.04 0.43 -0.75 4.35 4.11 1a91A8 LEU 8 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 1a91A8 LEU 8 HB3 0.04 0.10 0.18 -0.04 1.64 1.92 1a91A8 LEU 8 HG 0.03 -0.03 -0.12 -0.04 1.64 1.48 1a91A8 LEU 8 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1a91A8 LEU 8 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1a91A8 LEU 9 H 0.08 0.54 -0.09 -0.55 8.37 8.35 1a91A8 LEU 9 HA 0.04 0.03 0.55 -0.75 4.35 4.22 1a91A8 LEU 9 HB2 0.09 0.07 0.12 -0.04 1.64 1.89 1a91A8 LEU 9 HB3 0.03 0.03 0.06 -0.04 1.64 1.73 1a91A8 LEU 9 HG 0.03 0.08 0.05 -0.04 1.64 1.76 1a91A8 LEU 9 HD13 0.00 -0.01 -0.23 -0.04 0.93 0.65 1a91A8 LEU 9 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1a91A8 TYR 10 H 0.14 0.38 -0.27 -0.55 8.29 7.99 1a91A8 TYR 10 HA -0.09 0.06 0.65 -0.75 4.56 4.43 1a91A8 TYR 10 HB2 -0.07 0.19 0.22 -0.04 3.06 3.35 1a91A8 TYR 10 HB3 -0.08 -0.03 -0.06 -0.04 2.98 2.76 1a91A8 TYR 10 HD2 -0.17 0.04 0.03 -0.04 7.15 7.01 1a91A8 TYR 10 HE2 -0.26 -0.01 -0.01 -0.04 6.85 6.53 1a91A8 MET 11 H 0.11 0.49 -0.18 -0.55 8.47 8.34 1a91A8 MET 11 HA 0.05 0.01 0.37 -0.75 4.52 4.19 1a91A8 MET 11 HB2 0.04 0.15 0.17 -0.04 2.15 2.48 1a91A8 MET 11 HB3 0.04 0.11 0.15 -0.04 2.03 2.30 1a91A8 MET 11 HG2 0.02 -0.05 -0.01 -0.04 2.63 2.56 1a91A8 MET 11 HG3 0.02 -0.03 0.06 -0.04 2.56 2.57 1a91A8 MET 11 HE3 0.02 0.01 -0.02 -0.04 2.10 2.06 1a91A8 ALA 12 H 0.05 0.28 -0.49 -0.55 8.40 7.70 1a91A8 ALA 12 HA 0.03 0.05 0.54 -0.75 4.34 4.21 1a91A8 ALA 12 HB3 0.03 0.07 0.14 -0.04 1.41 1.61 1a91A8 ALA 13 H 0.05 0.47 -0.05 -0.55 8.40 8.32 1a91A8 ALA 13 HA 0.03 -0.05 0.54 -0.75 4.34 4.12 1a91A8 ALA 13 HB3 0.07 0.04 0.15 -0.04 1.41 1.63 1a91A8 ALA 14 H 0.05 0.20 -0.91 -0.55 8.40 7.19 1a91A8 ALA 14 HA 0.03 0.11 0.78 -0.75 4.34 4.50 1a91A8 ALA 14 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 1a91A8 VAL 15 H 0.02 0.41 0.01 -0.55 8.24 8.14 1a91A8 VAL 15 HA 0.01 0.11 0.73 -0.75 4.13 4.22 1a91A8 VAL 15 HB 0.01 0.17 0.20 -0.04 2.12 2.46 1a91A8 VAL 15 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 1a91A8 VAL 15 HG23 0.01 -0.01 0.08 -0.04 0.95 0.98 1a91A8 MET 16 H 0.02 0.40 0.03 -0.55 8.47 8.37 1a91A8 MET 16 HA 0.01 0.11 0.55 -0.75 4.52 4.44 1a91A8 MET 16 HB2 0.02 0.05 0.18 -0.04 2.15 2.36 1a91A8 MET 16 HB3 0.01 0.02 -0.03 -0.04 2.03 1.99 1a91A8 MET 16 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.56 1a91A8 MET 16 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 1a91A8 MET 16 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1a91A8 MET 17 H 0.01 0.33 -0.10 -0.55 8.47 8.17 1a91A8 MET 17 HA 0.00 -0.01 0.49 -0.75 4.52 4.24 1a91A8 MET 17 HB2 0.01 0.23 0.10 -0.04 2.15 2.45 1a91A8 MET 17 HB3 -0.00 -0.07 0.07 -0.04 2.03 1.99 1a91A8 MET 17 HG2 0.01 0.06 0.10 -0.04 2.63 2.75 1a91A8 MET 17 HG3 0.02 0.06 0.22 -0.04 2.56 2.82 1a91A8 MET 17 HE3 0.00 0.02 0.02 -0.04 2.10 2.10 1a91A8 GLY 18 H 0.01 0.14 -0.55 -0.55 8.43 7.48 1a91A8 GLY 18 HA2 -0.00 0.03 0.46 -0.51 4.01 3.99 1a91A8 GLY 18 HA3 -0.00 0.31 0.29 -0.51 4.01 4.11 1a91A8 LEU 19 H -0.00 0.24 -0.47 -0.55 8.37 7.59 1a91A8 LEU 19 HA -0.01 0.04 0.44 -0.75 4.35 4.07 1a91A8 LEU 19 HB2 -0.00 0.13 0.17 -0.04 1.64 1.90 1a91A8 LEU 19 HB3 -0.00 0.12 0.17 -0.04 1.64 1.88 1a91A8 LEU 19 HG -0.01 -0.05 0.05 -0.04 1.64 1.59 1a91A8 LEU 19 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1a91A8 LEU 19 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 1a91A8 ALA 20 H -0.00 0.36 -0.12 -0.55 8.40 8.08 1a91A8 ALA 20 HA -0.01 0.07 0.54 -0.75 4.34 4.19 1a91A8 ALA 20 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1a91A8 ALA 21 H -0.01 0.44 0.06 -0.55 8.40 8.34 1a91A8 ALA 21 HA -0.01 0.03 0.50 -0.75 4.34 4.09 1a91A8 ALA 21 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 1a91A8 ILE 22 H -0.01 0.33 -0.52 -0.55 8.25 7.50 1a91A8 ILE 22 HA -0.01 0.06 0.80 -0.75 4.18 4.27 1a91A8 ILE 22 HB -0.01 -0.08 0.06 -0.04 1.89 1.82 1a91A8 ILE 22 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.48 1a91A8 ILE 22 HG13 -0.01 0.18 0.14 -0.04 1.21 1.48 1a91A8 ILE 22 HG23 -0.01 0.02 0.03 -0.04 0.93 0.93 1a91A8 ILE 22 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.62 1a91A8 GLY 23 H -0.02 0.38 -0.11 -0.55 8.43 8.14 1a91A8 GLY 23 HA2 -0.02 0.00 0.45 -0.51 4.01 3.93 1a91A8 GLY 23 HA3 -0.02 0.11 0.40 -0.51 4.01 3.99 1a91A8 ALA 24 H -0.02 0.53 -0.15 -0.55 8.40 8.21 1a91A8 ALA 24 HA -0.04 -0.00 0.53 -0.75 4.34 4.07 1a91A8 ALA 24 HB3 -0.02 0.09 0.07 -0.04 1.41 1.51 1a91A8 ALA 25 H -0.02 0.39 -0.24 -0.55 8.40 7.98 1a91A8 ALA 25 HA -0.01 -0.02 0.03 -0.75 4.34 3.59 1a91A8 ALA 25 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 1a91A8 ILE 26 H -0.02 0.55 -0.18 -0.55 8.25 8.06 1a91A8 ILE 26 HA -0.01 0.05 0.62 -0.75 4.18 4.09 1a91A8 ILE 26 HB -0.02 0.10 0.13 -0.04 1.89 2.06 1a91A8 ILE 26 HG12 -0.01 0.16 0.09 -0.04 1.49 1.69 1a91A8 ILE 26 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.15 1a91A8 ILE 26 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1a91A8 ILE 26 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.82 1a91A8 GLY 27 H -0.04 0.50 -0.01 -0.55 8.43 8.34 1a91A8 GLY 27 HA2 -0.06 0.01 0.51 -0.51 4.01 3.96 1a91A8 GLY 27 HA3 -0.08 0.14 0.41 -0.51 4.01 3.97 1a91A8 ILE 28 H -0.04 0.67 0.05 -0.55 8.25 8.38 1a91A8 ILE 28 HA -0.03 -0.07 0.56 -0.75 4.18 3.89 1a91A8 ILE 28 HB 0.02 0.01 0.03 -0.04 1.89 1.90 1a91A8 ILE 28 HG12 -0.03 0.05 0.01 -0.04 1.49 1.48 1a91A8 ILE 28 HG13 -0.02 0.06 -0.15 -0.04 1.21 1.06 1a91A8 ILE 28 HG23 -0.02 -0.04 0.02 -0.04 0.93 0.85 1a91A8 ILE 28 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 1a91A8 GLY 29 H -0.01 0.14 -0.84 -0.55 8.43 7.17 1a91A8 GLY 29 HA2 0.02 0.06 0.60 -0.51 4.01 4.18 1a91A8 GLY 29 HA3 0.00 0.18 0.30 -0.51 4.01 3.99 1a91A8 ILE 30 H -0.01 0.46 0.06 -0.55 8.25 8.20 1a91A8 ILE 30 HA 0.01 0.08 0.60 -0.75 4.18 4.12 1a91A8 ILE 30 HB -0.03 -0.01 0.29 -0.04 1.89 2.10 1a91A8 ILE 30 HG12 0.00 -0.03 0.06 -0.04 1.49 1.48 1a91A8 ILE 30 HG13 -0.01 0.17 0.15 -0.04 1.21 1.48 1a91A8 ILE 30 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1a91A8 ILE 30 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 1a91A8 LEU 31 H -0.04 0.57 0.25 -0.55 8.37 8.60 1a91A8 LEU 31 HA 0.02 0.03 0.43 -0.75 4.35 4.08 1a91A8 LEU 31 HB2 -0.19 0.21 0.17 -0.04 1.64 1.78 1a91A8 LEU 31 HB3 -0.29 -0.02 -0.00 -0.04 1.64 1.29 1a91A8 LEU 31 HG -0.08 -0.03 0.11 -0.04 1.64 1.59 1a91A8 LEU 31 HD13 -0.29 0.00 0.03 -0.04 0.93 0.63 1a91A8 LEU 31 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 1a91A8 GLY 32 H 0.03 0.23 -0.15 -0.55 8.43 7.99 1a91A8 GLY 32 HA2 0.24 0.02 0.49 -0.51 4.01 4.25 1a91A8 GLY 32 HA3 0.12 0.16 0.30 -0.51 4.01 4.09 1a91A8 GLY 33 H 0.07 0.17 -0.73 -0.55 8.43 7.40 1a91A8 GLY 33 HA2 0.07 0.05 0.61 -0.51 4.01 4.23 1a91A8 GLY 33 HA3 0.06 0.30 0.34 -0.51 4.01 4.20 1a91A8 LYS 34 H 0.11 0.45 -0.10 -0.55 8.42 8.33 1a91A8 LYS 34 HA 0.09 0.04 0.46 -0.75 4.32 4.16 1a91A8 LYS 34 HB2 0.09 0.12 0.15 -0.04 1.87 2.19 1a91A8 LYS 34 HB3 0.17 0.06 0.11 -0.04 1.79 2.09 1a91A8 LYS 34 HG2 0.14 -0.04 -0.06 -0.04 1.46 1.45 1a91A8 LYS 34 HG3 0.08 -0.02 0.07 -0.04 1.46 1.55 1a91A8 LYS 34 HD2 0.07 0.01 0.00 -0.04 1.69 1.73 1a91A8 LYS 34 HD3 0.12 -0.00 -0.02 -0.04 1.68 1.74 1a91A8 LYS 34 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 1a91A8 LYS 34 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1a91A8 PHE 35 H 0.32 0.38 -0.22 -0.55 8.34 8.27 1a91A8 PHE 35 HA -0.04 0.03 0.46 -0.75 4.62 4.32 1a91A8 PHE 35 HB2 0.08 0.18 0.27 -0.04 3.15 3.64 1a91A8 PHE 35 HB3 -0.04 -0.00 -0.02 -0.04 3.06 2.96 1a91A8 PHE 35 HD2 -0.24 0.01 -0.13 -0.04 7.28 6.88 1a91A8 PHE 35 HE2 -0.68 0.02 -0.04 -0.04 7.38 6.64 1a91A8 PHE 35 HZ -0.54 -0.02 -0.03 -0.04 7.32 6.69 1a91A8 LEU 36 H 0.15 0.38 -0.35 -0.55 8.37 8.01 1a91A8 LEU 36 HA 0.03 0.03 0.54 -0.75 4.35 4.19 1a91A8 LEU 36 HB2 0.08 0.16 0.14 -0.04 1.64 1.98 1a91A8 LEU 36 HB3 0.05 0.07 0.02 -0.04 1.64 1.74 1a91A8 LEU 36 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 1a91A8 LEU 36 HD13 0.04 0.00 -0.00 -0.04 0.93 0.94 1a91A8 LEU 36 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 1a91A8 GLU 37 H 0.06 0.27 -0.59 -0.55 8.60 7.80 1a91A8 GLU 37 HA 0.02 0.07 0.57 -0.75 4.29 4.19 1a91A8 GLU 37 HB2 0.04 0.17 0.17 -0.04 2.09 2.43 1a91A8 GLU 37 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 1a91A8 GLU 37 HG2 0.03 -0.04 0.05 -0.04 2.34 2.34 1a91A8 GLU 37 HG3 0.05 0.23 0.13 -0.04 2.34 2.71 1a91A8 GLY 38 H -0.01 0.33 -0.12 -0.55 8.43 8.07 1a91A8 GLY 38 HA2 -0.03 0.05 0.48 -0.51 4.01 4.00 1a91A8 GLY 38 HA3 -0.07 0.06 0.30 -0.51 4.01 3.78 1a91A8 ALA 39 H -0.04 0.21 -0.33 -0.55 8.40 7.68 1a91A8 ALA 39 HA -0.06 -0.01 0.28 -0.75 4.34 3.79 1a91A8 ALA 39 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.33 1a91A8 ALA 40 H -0.01 0.24 -0.52 -0.55 8.40 7.56 1a91A8 ALA 40 HA -0.00 0.02 0.29 -0.75 4.34 3.89 1a91A8 ALA 40 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1a91A8 ARG 41 H -0.01 0.17 -0.04 -0.55 8.46 8.02 1a91A8 ARG 41 HA -0.01 0.06 0.42 -0.75 4.34 4.05 1a91A8 ARG 41 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.86 1a91A8 ARG 41 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.80 1a91A8 ARG 41 HG2 -0.02 0.06 0.03 -0.04 1.67 1.70 1a91A8 ARG 41 HG3 -0.01 -0.06 -0.00 -0.04 1.67 1.55 1a91A8 ARG 41 HD2 -0.01 0.10 0.17 -0.04 3.22 3.44 1a91A8 ARG 41 HD3 -0.01 -0.05 0.06 -0.04 3.22 3.18 1a91A8 GLN 42 H -0.03 0.15 -0.27 -0.55 8.47 7.77 1a91A8 GLN 42 HA -0.02 0.04 0.59 -0.75 4.36 4.21 1a91A8 GLN 42 HB2 -0.05 0.12 0.07 -0.04 2.15 2.26 1a91A8 GLN 42 HB3 -0.04 -0.08 0.14 -0.04 2.02 1.99 1a91A8 GLN 42 HG2 -0.04 0.01 0.07 -0.04 2.40 2.40 1a91A8 GLN 42 HG3 -0.05 -0.07 0.06 -0.04 2.39 2.28 1a91A8 GLN 42 HE21 -0.02 -0.03 -0.12 -0.04 6.97 6.75 1a91A8 GLN 42 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1a91A8 PRO 43 HA -0.02 0.18 0.53 -0.51 4.44 4.63 1a91A8 PRO 43 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.21 1a91A8 PRO 43 HB3 -0.01 0.09 0.13 -0.04 2.02 2.18 1a91A8 PRO 43 HG2 -0.02 -0.15 0.13 -0.04 2.03 1.94 1a91A8 PRO 43 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1a91A8 PRO 43 HD2 -0.03 0.05 0.25 -0.04 3.68 3.91 1a91A8 PRO 43 HD3 -0.02 0.18 0.22 -0.04 3.65 3.99 1a91A8 ASP 44 H -0.01 0.18 0.09 -0.55 8.40 8.11 1a91A8 ASP 44 HA -0.02 0.14 0.55 -0.75 4.63 4.54 1a91A8 ASP 44 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.80 1a91A8 ASP 44 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 1a91A8 LEU 45 H -0.02 0.25 -0.89 -0.55 8.37 7.16 1a91A8 LEU 45 HA -0.01 0.21 0.83 -0.75 4.35 4.63 1a91A8 LEU 45 HB2 -0.01 0.00 0.00 -0.04 1.64 1.59 1a91A8 LEU 45 HB3 -0.02 -0.10 0.15 -0.04 1.64 1.62 1a91A8 LEU 45 HG -0.01 0.01 0.01 -0.04 1.64 1.61 1a91A8 LEU 45 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1a91A8 LEU 45 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 1a91A8 ILE 46 H -0.03 0.16 0.12 -0.55 8.25 7.95 1a91A8 ILE 46 HA -0.04 0.10 0.54 -0.75 4.18 4.04 1a91A8 ILE 46 HB -0.05 0.08 0.19 -0.04 1.89 2.06 1a91A8 ILE 46 HG12 -0.03 -0.05 0.07 -0.04 1.49 1.44 1a91A8 ILE 46 HG13 -0.04 0.05 0.05 -0.04 1.21 1.23 1a91A8 ILE 46 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.75 1a91A8 ILE 46 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 1a91A8 PRO 47 HA -0.17 0.05 0.29 -0.51 4.44 4.11 1a91A8 PRO 47 HB2 -0.15 0.04 -0.03 -0.04 2.28 2.10 1a91A8 PRO 47 HB3 -0.14 0.02 0.02 -0.04 2.02 1.87 1a91A8 PRO 47 HG2 -0.06 0.10 -0.09 -0.04 2.03 1.94 1a91A8 PRO 47 HG3 -0.07 0.11 -0.01 -0.04 2.03 2.02 1a91A8 PRO 47 HD2 -0.05 0.03 0.12 -0.04 3.68 3.74 1a91A8 PRO 47 HD3 -0.07 0.08 0.18 -0.04 3.65 3.80 1a91A8 LEU 48 H -0.04 0.15 -0.85 -0.55 8.37 7.08 1a91A8 LEU 48 HA -0.02 0.12 0.55 -0.75 4.35 4.25 1a91A8 LEU 48 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.45 1a91A8 LEU 48 HB3 -0.01 0.19 -0.17 -0.04 1.64 1.62 1a91A8 LEU 48 HG 0.00 0.11 0.04 -0.04 1.64 1.75 1a91A8 LEU 48 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.75 1a91A8 LEU 48 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1a91A8 LEU 49 H -0.02 0.36 -0.17 -0.55 8.37 7.99 1a91A8 LEU 49 HA 0.05 0.05 0.39 -0.75 4.35 4.08 1a91A8 LEU 49 HB2 0.03 -0.00 0.11 -0.04 1.64 1.74 1a91A8 LEU 49 HB3 -0.00 0.17 0.22 -0.04 1.64 1.99 1a91A8 LEU 49 HG -0.03 0.01 -0.03 -0.04 1.64 1.54 1a91A8 LEU 49 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 1a91A8 LEU 49 HD23 -0.00 0.00 0.03 -0.04 0.89 0.89 1a91A8 ARG 50 H -0.08 0.24 -0.14 -0.55 8.46 7.93 1a91A8 ARG 50 HA -0.00 0.08 0.55 -0.75 4.34 4.21 1a91A8 ARG 50 HB2 -0.31 0.01 0.04 -0.04 1.90 1.59 1a91A8 ARG 50 HB3 -0.21 0.00 0.05 -0.04 1.80 1.61 1a91A8 ARG 50 HG2 -0.39 -0.01 -0.00 -0.04 1.67 1.23 1a91A8 ARG 50 HG3 -0.27 -0.04 0.06 -0.04 1.67 1.38 1a91A8 ARG 50 HD2 -0.93 0.02 -0.27 -0.04 3.22 2.00 1a91A8 ARG 50 HD3 -1.80 -0.04 -0.06 -0.04 3.22 1.28 1a91A8 THR 51 H -0.04 0.30 -0.43 -0.55 8.28 7.56 1a91A8 THR 51 HA 0.28 0.02 0.40 -0.75 4.39 4.34 1a91A8 THR 51 HB 0.04 0.13 0.15 -0.04 4.32 4.60 1a91A8 THR 51 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.17 1a91A8 GLN 52 H 0.10 0.53 -0.15 -0.55 8.47 8.40 1a91A8 GLN 52 HA 0.10 0.02 0.53 -0.75 4.36 4.26 1a91A8 GLN 52 HB2 0.06 -0.05 0.03 -0.04 2.15 2.15 1a91A8 GLN 52 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1a91A8 GLN 52 HG2 0.08 0.14 0.21 -0.04 2.40 2.79 1a91A8 GLN 52 HG3 0.14 0.05 0.18 -0.04 2.39 2.72 1a91A8 GLN 52 HE21 0.08 -0.00 0.02 -0.04 6.97 7.02 1a91A8 GLN 52 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 1a91A8 PHE 53 H 0.28 0.47 -0.14 -0.55 8.34 8.40 1a91A8 PHE 53 HA 0.10 -0.02 0.30 -0.75 4.62 4.24 1a91A8 PHE 53 HB2 0.09 0.18 0.19 -0.04 3.15 3.56 1a91A8 PHE 53 HB3 0.18 0.18 0.07 -0.04 3.06 3.44 1a91A8 PHE 53 HD2 0.19 0.02 -0.09 -0.04 7.28 7.36 1a91A8 PHE 53 HE2 0.08 -0.00 -0.01 -0.04 7.38 7.41 1a91A8 PHE 53 HZ 0.06 0.00 -0.01 -0.04 7.32 7.34 1a91A8 PHE 54 H 0.45 0.36 -0.57 -0.55 8.34 8.03 1a91A8 PHE 54 HA 0.10 0.04 0.65 -0.75 4.62 4.66 1a91A8 PHE 54 HB2 0.13 0.19 0.13 -0.04 3.15 3.55 1a91A8 PHE 54 HB3 -0.07 -0.09 -0.05 -0.04 3.06 2.81 1a91A8 PHE 54 HD2 -0.25 -0.03 -0.29 -0.04 7.28 6.67 1a91A8 PHE 54 HE2 -0.56 -0.00 -0.03 -0.04 7.38 6.74 1a91A8 PHE 54 HZ -0.26 -0.01 -0.02 -0.04 7.32 6.99 1a91A8 ILE 55 H 0.20 0.56 0.08 -0.55 8.25 8.54 1a91A8 ILE 55 HA 0.06 0.03 0.59 -0.75 4.18 4.10 1a91A8 ILE 55 HB 0.11 0.21 0.29 -0.04 1.89 2.45 1a91A8 ILE 55 HG12 0.13 0.00 0.05 -0.04 1.49 1.64 1a91A8 ILE 55 HG13 0.08 0.01 0.02 -0.04 1.21 1.29 1a91A8 ILE 55 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.83 1a91A8 ILE 55 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 1a91A8 VAL 56 H 0.06 0.48 -0.12 -0.55 8.24 8.11 1a91A8 VAL 56 HA -0.02 0.06 0.62 -0.75 4.13 4.04 1a91A8 VAL 56 HB -0.16 0.08 -0.04 -0.04 2.12 1.97 1a91A8 VAL 56 HG13 -0.06 -0.01 0.00 -0.04 0.97 0.86 1a91A8 VAL 56 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.64 1a91A8 MET 57 H -0.00 0.50 -0.14 -0.55 8.47 8.29 1a91A8 MET 57 HA -0.06 0.02 0.58 -0.75 4.52 4.30 1a91A8 MET 57 HB2 0.00 0.02 0.17 -0.04 2.15 2.30 1a91A8 MET 57 HB3 -0.02 0.17 0.24 -0.04 2.03 2.39 1a91A8 MET 57 HG2 -0.13 0.01 -0.22 -0.04 2.63 2.25 1a91A8 MET 57 HG3 -0.08 -0.06 0.04 -0.04 2.56 2.42 1a91A8 MET 57 HE3 -0.77 -0.01 0.01 -0.04 2.10 1.29 1a91A8 GLY 58 H -0.01 0.24 -0.62 -0.55 8.43 7.49 1a91A8 GLY 58 HA2 -0.04 0.06 0.52 -0.51 4.01 4.04 1a91A8 GLY 58 HA3 -0.02 0.11 0.30 -0.51 4.01 3.89 1a91A8 LEU 59 H -0.02 0.24 -0.32 -0.55 8.37 7.73 1a91A8 LEU 59 HA -0.02 0.07 0.60 -0.75 4.35 4.26 1a91A8 LEU 59 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 1a91A8 LEU 59 HB3 -0.02 0.12 0.24 -0.04 1.64 1.93 1a91A8 LEU 59 HG -0.02 -0.01 -0.10 -0.04 1.64 1.47 1a91A8 LEU 59 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 1a91A8 LEU 59 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1a91A8 VAL 60 H -0.04 0.37 -0.22 -0.55 8.24 7.80 1a91A8 VAL 60 HA -0.03 0.05 0.60 -0.75 4.13 4.00 1a91A8 VAL 60 HB -0.04 0.17 0.16 -0.04 2.12 2.36 1a91A8 VAL 60 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1a91A8 VAL 60 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 1a91A8 ASP 61 H -0.03 0.17 -0.43 -0.55 8.40 7.57 1a91A8 ASP 61 HA -0.03 0.08 0.51 -0.75 4.63 4.44 1a91A8 ASP 61 HB2 -0.04 0.11 0.18 -0.04 2.71 2.92 1a91A8 ASP 61 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 1a91A8 ALA 62 H -0.02 0.16 -0.54 -0.55 8.40 7.44 1a91A8 ALA 62 HA -0.01 0.04 0.60 -0.75 4.34 4.21 1a91A8 ALA 62 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1a91A8 ILE 63 H -0.02 0.22 -0.40 -0.55 8.25 7.50 1a91A8 ILE 63 HA -0.01 0.02 0.62 -0.75 4.18 4.05 1a91A8 ILE 63 HB -0.02 0.11 0.23 -0.04 1.89 2.18 1a91A8 ILE 63 HG12 -0.01 0.03 0.07 -0.04 1.49 1.54 1a91A8 ILE 63 HG13 -0.02 0.00 0.05 -0.04 1.21 1.21 1a91A8 ILE 63 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.84 1a91A8 ILE 63 HD13 -0.01 -0.03 0.04 -0.04 0.88 0.84 1a91A8 PRO 64 HA -0.00 0.07 0.28 -0.51 4.44 4.27 1a91A8 PRO 64 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1a91A8 PRO 64 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1a91A8 PRO 64 HG2 -0.01 0.04 -0.06 -0.04 2.03 1.96 1a91A8 PRO 64 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1a91A8 PRO 64 HD2 -0.01 0.15 -0.46 -0.04 3.68 3.32 1a91A8 PRO 64 HD3 -0.01 0.37 0.08 -0.04 3.65 4.05 1a91A8 MET 65 H -0.01 0.22 -0.59 -0.55 8.47 7.55 1a91A8 MET 65 HA -0.00 0.06 0.45 -0.75 4.52 4.27 1a91A8 MET 65 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 1a91A8 MET 65 HB3 -0.01 0.20 0.11 -0.04 2.03 2.30 1a91A8 MET 65 HG2 -0.01 -0.06 -0.16 -0.04 2.63 2.37 1a91A8 MET 65 HG3 -0.01 0.02 0.15 -0.04 2.56 2.69 1a91A8 MET 65 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.04 1a91A8 ILE 66 H -0.01 0.54 -0.01 -0.55 8.25 8.22 1a91A8 ILE 66 HA -0.01 0.05 0.24 -0.75 4.18 3.71 1a91A8 ILE 66 HB -0.01 0.21 0.19 -0.04 1.89 2.24 1a91A8 ILE 66 HG12 -0.02 -0.01 0.02 -0.04 1.49 1.43 1a91A8 ILE 66 HG13 -0.02 0.03 0.02 -0.04 1.21 1.20 1a91A8 ILE 66 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 1a91A8 ILE 66 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.81 1a91A8 ALA 67 H -0.00 0.52 -0.01 -0.55 8.40 8.36 1a91A8 ALA 67 HA 0.00 0.09 0.57 -0.75 4.34 4.24 1a91A8 ALA 67 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1a91A8 VAL 68 H 0.01 0.31 -0.35 -0.55 8.24 7.66 1a91A8 VAL 68 HA 0.01 0.08 0.72 -0.75 4.13 4.19 1a91A8 VAL 68 HB 0.01 0.23 0.17 -0.04 2.12 2.49 1a91A8 VAL 68 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 1a91A8 VAL 68 HG23 0.00 -0.03 0.05 -0.04 0.95 0.94 1a91A8 GLY 69 H 0.01 0.40 -0.15 -0.55 8.43 8.15 1a91A8 GLY 69 HA2 0.04 0.02 0.56 -0.51 4.01 4.12 1a91A8 GLY 69 HA3 0.02 0.14 0.36 -0.51 4.01 4.02 1a91A8 LEU 70 H 0.02 0.22 -0.47 -0.55 8.37 7.60 1a91A8 LEU 70 HA 0.06 0.08 0.62 -0.75 4.35 4.35 1a91A8 LEU 70 HB2 0.01 0.23 0.28 -0.04 1.64 2.13 1a91A8 LEU 70 HB3 0.02 0.08 0.06 -0.04 1.64 1.76 1a91A8 LEU 70 HG 0.01 0.01 0.08 -0.04 1.64 1.69 1a91A8 LEU 70 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1a91A8 LEU 70 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 1a91A8 GLY 71 H 0.03 0.27 -0.25 -0.55 8.43 7.94 1a91A8 GLY 71 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 1a91A8 GLY 71 HA3 0.02 0.11 0.34 -0.51 4.01 3.97 1a91A8 LEU 72 H 0.05 0.41 -0.13 -0.55 8.37 8.15 1a91A8 LEU 72 HA 0.03 0.07 0.58 -0.75 4.35 4.26 1a91A8 LEU 72 HB2 0.05 0.03 0.18 -0.04 1.64 1.86 1a91A8 LEU 72 HB3 0.03 0.05 0.11 -0.04 1.64 1.79 1a91A8 LEU 72 HG 0.02 0.09 0.08 -0.04 1.64 1.79 1a91A8 LEU 72 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.68 1a91A8 LEU 72 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1a91A8 TYR 73 H 0.15 0.24 -0.47 -0.55 8.29 7.66 1a91A8 TYR 73 HA 0.00 0.08 0.61 -0.75 4.56 4.51 1a91A8 TYR 73 HB2 -0.02 0.22 0.20 -0.04 3.06 3.42 1a91A8 TYR 73 HB3 0.02 0.03 0.10 -0.04 2.98 3.08 1a91A8 TYR 73 HD2 -0.09 0.01 -0.04 -0.04 7.15 6.99 1a91A8 TYR 73 HE2 -0.12 -0.00 -0.01 -0.04 6.85 6.68 1a91A8 VAL 74 H 0.10 0.41 -0.19 -0.55 8.24 8.02 1a91A8 VAL 74 HA 0.01 0.07 0.55 -0.75 4.13 4.00 1a91A8 VAL 74 HB 0.03 0.11 0.16 -0.04 2.12 2.38 1a91A8 VAL 74 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 1a91A8 VAL 74 HG23 0.06 0.01 0.07 -0.04 0.95 1.06 1a91A8 MET 75 H 0.00 0.19 -0.50 -0.55 8.47 7.62 1a91A8 MET 75 HA -0.04 0.07 0.43 -0.75 4.52 4.23 1a91A8 MET 75 HB2 0.00 0.19 0.22 -0.04 2.15 2.52 1a91A8 MET 75 HB3 -0.00 0.07 0.07 -0.04 2.03 2.12 1a91A8 MET 75 HG2 -0.01 0.00 0.05 -0.04 2.63 2.63 1a91A8 MET 75 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 1a91A8 MET 75 HE3 -0.03 0.00 0.05 -0.04 2.10 2.08 1a91A8 PHE 76 H -0.02 0.34 -0.27 -0.55 8.34 7.84 1a91A8 PHE 76 HA -0.20 -0.02 0.44 -0.75 4.62 4.10 1a91A8 PHE 76 HB2 -0.41 -0.03 0.04 -0.04 3.15 2.71 1a91A8 PHE 76 HB3 -0.61 0.12 0.19 -0.04 3.06 2.72 1a91A8 PHE 76 HD2 -0.90 0.04 0.05 -0.04 7.28 6.44 1a91A8 PHE 76 HE2 -0.14 -0.03 -0.02 -0.04 7.38 7.15 1a91A8 PHE 76 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 1a91A8 ALA 77 H -0.26 0.25 -0.56 -0.55 8.40 7.28 1a91A8 ALA 77 HA -0.60 0.03 0.33 -0.75 4.34 3.34 1a91A8 ALA 77 HB3 -0.16 0.04 0.09 -0.04 1.41 1.34 1a91A8 VAL 78 H -0.19 0.23 -0.47 -0.55 8.24 7.26 1a91A8 VAL 78 HA -0.12 0.06 0.59 -0.75 4.13 3.91 1a91A8 VAL 78 HB -0.09 0.13 0.13 -0.04 2.12 2.25 1a91A8 VAL 78 HG13 -0.06 -0.03 -0.05 -0.04 0.97 0.79 1a91A8 VAL 78 HG23 -0.06 0.04 0.05 -0.04 0.95 0.93 1a91A8 ALA 79 H -0.19 0.28 -0.17 -0.55 8.40 7.78 1a91A8 ALA 79 HA -0.09 0.03 0.21 -0.75 4.34 3.74 1a91A8 ALA 79 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33