============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 32 0.840 0.786 3.602 -11.070 -99.200 -91.000 TYR 41 0.840 0.867 -0.609 -10.627 -99.200 -91.000 PHE 46 1.000 -0.166 -7.224 -3.036 -99.200 -91.000 TYR 50 0.840 1.796 -12.260 -4.597 -99.200 -91.000 TRP 54 1.040 -4.580 -10.649 -3.024 -99.200 -91.000 TRP6 54 1.020 -3.766 -11.271 -0.904 -99.200 -91.000 HIS 55 0.900 -11.749 -8.160 -1.176 -99.200 -91.000 PHE 64 1.000 -9.112 2.538 6.360 -99.200 -91.000 TYR 67 0.840 -16.407 -3.888 6.422 -99.200 -91.000 HIS 70 0.900 -16.763 -10.040 4.836 -99.200 -91.000 HIS 74 0.900 -2.932 -16.027 6.039 -99.200 -91.000 PHE 75 1.000 -6.474 -9.483 9.184 -99.200 -91.000 TYR 77 0.840 -4.906 -4.167 9.991 -99.200 -91.000 PHE 78 1.000 0.919 0.104 4.208 -99.200 -91.000 TYR 79 0.840 -3.688 3.377 10.616 -99.200 -91.000 PHE 88 1.000 -10.206 -7.196 3.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA8 MET 1 HA 0.03 -0.11 0.19 -0.75 4.52 3.88 1pwkA8 MET 1 HB2 0.02 0.04 -0.03 -0.04 2.15 2.14 1pwkA8 MET 1 HB3 0.02 -0.04 -0.01 -0.04 2.03 1.96 1pwkA8 MET 1 HG2 0.02 -0.03 0.05 -0.04 2.63 2.63 1pwkA8 MET 1 HG3 0.02 0.03 0.05 -0.04 2.56 2.62 1pwkA8 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 1pwkA8 SER 2 H 0.03 0.09 0.06 -0.55 8.46 8.09 1pwkA8 SER 2 HA 0.03 -0.02 0.30 -0.75 4.49 4.04 1pwkA8 SER 2 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 1pwkA8 SER 2 HB3 0.02 -0.06 -0.04 -0.04 3.93 3.81 1pwkA8 ASP 3 H 0.05 -0.01 -0.26 -0.55 8.40 7.63 1pwkA8 ASP 3 HA 0.07 -0.09 0.20 -0.75 4.63 4.05 1pwkA8 ASP 3 HB2 0.06 -0.01 0.09 -0.04 2.71 2.81 1pwkA8 ASP 3 HB3 0.07 -0.04 -0.00 -0.04 2.70 2.68 1pwkA8 ARG 4 H 0.05 0.14 -0.33 -0.55 8.46 7.77 1pwkA8 ARG 4 HA 0.04 0.08 0.73 -0.75 4.34 4.43 1pwkA8 ARG 4 HB2 0.03 0.16 0.07 -0.04 1.90 2.12 1pwkA8 ARG 4 HB3 0.03 -0.09 0.10 -0.04 1.80 1.80 1pwkA8 ARG 4 HG2 0.03 0.26 -0.67 -0.04 1.67 1.25 1pwkA8 ARG 4 HG3 0.03 -0.10 -0.05 -0.04 1.67 1.50 1pwkA8 ARG 4 HD2 0.02 -0.13 0.05 -0.04 3.22 3.12 1pwkA8 ARG 4 HD3 0.03 0.14 0.29 -0.04 3.22 3.64 1pwkA8 LYS 5 H 0.05 0.07 -0.07 -0.55 8.42 7.92 1pwkA8 LYS 5 HA 0.06 -0.18 0.31 -0.75 4.32 3.76 1pwkA8 LYS 5 HB2 0.04 -0.03 -0.11 -0.04 1.87 1.72 1pwkA8 LYS 5 HB3 0.04 0.30 0.14 -0.04 1.79 2.23 1pwkA8 LYS 5 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 1pwkA8 LYS 5 HG3 0.05 0.03 -0.14 -0.04 1.46 1.37 1pwkA8 LYS 5 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 1pwkA8 LYS 5 HD3 0.04 0.03 -0.05 -0.04 1.68 1.67 1pwkA8 LYS 5 HE2 0.07 -0.25 -0.16 -0.04 2.99 2.61 1pwkA8 LYS 5 HE3 0.05 0.12 -0.23 -0.04 2.99 2.90 1pwkA8 ALA 6 H 0.10 -0.30 0.07 -0.55 8.40 7.72 1pwkA8 ALA 6 HA 0.16 0.15 0.59 -0.75 4.34 4.49 1pwkA8 ALA 6 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 1pwkA8 VAL 7 H 0.18 0.56 0.10 -0.55 8.24 8.52 1pwkA8 VAL 7 HA 0.07 0.26 0.88 -0.75 4.13 4.59 1pwkA8 VAL 7 HB 0.13 -0.08 0.10 -0.04 2.12 2.23 1pwkA8 VAL 7 HG13 0.04 0.05 -0.10 -0.04 0.97 0.92 1pwkA8 VAL 7 HG23 0.08 0.04 -0.43 -0.04 0.95 0.61 1pwkA8 ILE 8 H 0.06 0.22 0.05 -0.55 8.25 8.04 1pwkA8 ILE 8 HA 0.16 -0.14 0.52 -0.75 4.18 3.97 1pwkA8 ILE 8 HB -0.00 0.06 0.08 -0.04 1.89 1.99 1pwkA8 ILE 8 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.37 1pwkA8 ILE 8 HG13 0.02 0.05 0.05 -0.04 1.21 1.28 1pwkA8 ILE 8 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1pwkA8 ILE 8 HD13 -0.09 0.01 -0.01 -0.04 0.88 0.75 1pwkA8 LYS 9 H 0.04 0.12 0.45 -0.55 8.42 8.48 1pwkA8 LYS 9 HA -0.06 0.16 0.79 -0.75 4.32 4.45 1pwkA8 LYS 9 HB2 -0.50 -0.05 0.12 -0.04 1.87 1.40 1pwkA8 LYS 9 HB3 0.24 0.20 0.33 -0.04 1.79 2.51 1pwkA8 LYS 9 HG2 0.29 0.00 -0.17 -0.04 1.46 1.54 1pwkA8 LYS 9 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 1pwkA8 LYS 9 HD2 -0.23 -0.04 -0.06 -0.04 1.69 1.32 1pwkA8 LYS 9 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 1pwkA8 LYS 9 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1pwkA8 LYS 9 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.97 1pwkA8 ASN 10 H -0.06 0.47 0.37 -0.55 8.53 8.76 1pwkA8 ASN 10 HA -0.07 0.10 0.53 -0.75 4.76 4.57 1pwkA8 ASN 10 HB2 0.11 0.19 -0.11 -0.04 2.88 3.03 1pwkA8 ASN 10 HB3 0.24 -0.05 -0.08 -0.04 2.79 2.86 1pwkA8 ASN 10 HD21 0.37 -0.06 -0.16 -0.04 7.03 7.14 1pwkA8 ASN 10 HD22 0.13 0.05 -0.06 -0.04 7.74 7.82 1pwkA8 ALA 11 H -0.12 0.32 0.26 -0.55 8.40 8.32 1pwkA8 ALA 11 HA -0.22 0.24 0.87 -0.75 4.34 4.48 1pwkA8 ALA 11 HB3 -0.14 -0.03 0.05 -0.04 1.41 1.25 1pwkA8 ASP 12 H -0.23 0.65 0.40 -0.55 8.40 8.68 1pwkA8 ASP 12 HA -0.18 0.26 0.95 -0.75 4.63 4.91 1pwkA8 ASP 12 HB2 -0.81 -0.22 0.27 -0.04 2.71 1.91 1pwkA8 ASP 12 HB3 -0.26 0.10 0.32 -0.04 2.70 2.82 1pwkA8 MET 13 H -0.14 0.04 0.01 -0.55 8.47 7.84 1pwkA8 MET 13 HA -0.29 0.28 0.79 -0.75 4.52 4.55 1pwkA8 MET 13 HB2 -0.13 0.02 0.07 -0.04 2.15 2.07 1pwkA8 MET 13 HB3 -0.15 -0.30 0.18 -0.04 2.03 1.72 1pwkA8 MET 13 HG2 -0.14 0.01 -0.06 -0.04 2.63 2.40 1pwkA8 MET 13 HG3 -0.07 0.13 0.02 -0.04 2.56 2.59 1pwkA8 MET 13 HE3 0.32 0.08 -0.23 -0.04 2.10 2.23 1pwkA8 SER 14 H -0.18 0.12 0.16 -0.55 8.46 8.02 1pwkA8 SER 14 HA -0.10 0.31 0.66 -0.75 4.49 4.61 1pwkA8 SER 14 HB2 -0.13 0.11 0.11 -0.04 3.95 4.00 1pwkA8 SER 14 HB3 -0.10 -0.10 0.13 -0.04 3.93 3.82 1pwkA8 GLU 15 H -0.11 -0.02 -0.36 -0.55 8.60 7.56 1pwkA8 GLU 15 HA -0.09 0.01 0.31 -0.75 4.29 3.78 1pwkA8 GLU 15 HB2 -0.05 0.29 0.48 -0.04 2.09 2.77 1pwkA8 GLU 15 HB3 -0.06 -0.01 0.09 -0.04 1.99 1.97 1pwkA8 GLU 15 HG2 -0.06 -0.04 -0.12 -0.04 2.34 2.08 1pwkA8 GLU 15 HG3 -0.06 0.01 -0.70 -0.04 2.34 1.55 1pwkA8 ASP 16 H -0.07 0.26 -0.64 -0.55 8.40 7.40 1pwkA8 ASP 16 HA -0.04 0.17 0.38 -0.75 4.63 4.39 1pwkA8 ASP 16 HB2 -0.00 0.09 0.08 -0.04 2.71 2.83 1pwkA8 ASP 16 HB3 -0.03 0.12 0.07 -0.04 2.70 2.82 1pwkA8 MET 17 H -0.11 -0.09 -0.46 -0.55 8.47 7.27 1pwkA8 MET 17 HA -0.10 0.25 0.68 -0.75 4.52 4.60 1pwkA8 MET 17 HB2 -0.19 -0.14 0.02 -0.04 2.15 1.80 1pwkA8 MET 17 HB3 -0.34 0.09 -0.03 -0.04 2.03 1.71 1pwkA8 MET 17 HG2 -0.40 0.15 -0.06 -0.04 2.63 2.27 1pwkA8 MET 17 HG3 -0.20 -0.09 -0.06 -0.04 2.56 2.18 1pwkA8 MET 17 HE3 -0.02 0.05 -0.03 -0.04 2.10 2.05 1pwkA8 GLN 18 H -0.11 0.03 -0.28 -0.55 8.47 7.56 1pwkA8 GLN 18 HA -0.17 0.08 0.40 -0.75 4.36 3.92 1pwkA8 GLN 18 HB2 -0.10 0.21 0.08 -0.04 2.15 2.30 1pwkA8 GLN 18 HB3 -0.14 0.06 0.07 -0.04 2.02 1.97 1pwkA8 GLN 18 HG2 -0.11 -0.30 0.08 -0.04 2.40 2.03 1pwkA8 GLN 18 HG3 -0.10 0.13 0.02 -0.04 2.39 2.40 1pwkA8 GLN 18 HE21 -0.13 -0.21 -0.09 -0.04 6.97 6.50 1pwkA8 GLN 18 HE22 -0.12 0.07 -0.07 -0.04 7.69 7.52 1pwkA8 GLN 19 H -0.07 0.23 -0.50 -0.55 8.47 7.58 1pwkA8 GLN 19 HA -0.07 0.16 0.66 -0.75 4.36 4.36 1pwkA8 GLN 19 HB2 -0.03 0.03 -0.00 -0.04 2.15 2.10 1pwkA8 GLN 19 HB3 -0.05 0.04 0.02 -0.04 2.02 1.99 1pwkA8 GLN 19 HG2 -0.04 -0.02 0.14 -0.04 2.40 2.44 1pwkA8 GLN 19 HG3 -0.02 0.14 0.09 -0.04 2.39 2.56 1pwkA8 GLN 19 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1pwkA8 GLN 19 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 1pwkA8 ASP 20 H -0.02 0.27 -0.13 -0.55 8.40 7.98 1pwkA8 ASP 20 HA -0.00 0.10 0.51 -0.75 4.63 4.49 1pwkA8 ASP 20 HB2 0.07 0.09 0.16 -0.04 2.71 2.98 1pwkA8 ASP 20 HB3 0.11 -0.04 0.15 -0.04 2.70 2.88 1pwkA8 ALA 21 H -0.02 0.34 -0.45 -0.55 8.40 7.73 1pwkA8 ALA 21 HA 0.28 0.12 0.56 -0.75 4.34 4.54 1pwkA8 ALA 21 HB3 -0.12 -0.02 0.00 -0.04 1.41 1.23 1pwkA8 VAL 22 H -0.15 0.37 -0.21 -0.55 8.24 7.70 1pwkA8 VAL 22 HA -0.25 0.05 0.37 -0.75 4.13 3.55 1pwkA8 VAL 22 HB -0.13 0.08 0.16 -0.04 2.12 2.19 1pwkA8 VAL 22 HG13 -0.09 -0.01 0.01 -0.04 0.97 0.84 1pwkA8 VAL 22 HG23 -0.37 -0.05 0.09 -0.04 0.95 0.57 1pwkA8 ASP 23 H -0.04 0.31 -0.51 -0.55 8.40 7.62 1pwkA8 ASP 23 HA 0.00 0.11 0.65 -0.75 4.63 4.64 1pwkA8 ASP 23 HB2 -0.02 0.07 0.10 -0.04 2.71 2.82 1pwkA8 ASP 23 HB3 -0.02 0.03 0.14 -0.04 2.70 2.81 1pwkA8 CYS 24 H -0.01 0.40 -0.28 -0.55 8.50 8.06 1pwkA8 CYS 24 HA -0.05 0.02 0.41 -0.75 4.58 4.22 1pwkA8 CYS 24 HB2 -0.22 0.10 0.21 -0.04 2.97 3.02 1pwkA8 CYS 24 HB3 0.00 0.03 0.20 -0.04 2.97 3.17 1pwkA8 ALA 25 H 0.06 0.16 -0.92 -0.55 8.40 7.15 1pwkA8 ALA 25 HA 0.14 0.07 0.61 -0.75 4.34 4.41 1pwkA8 ALA 25 HB3 0.27 0.03 0.01 -0.04 1.41 1.69 1pwkA8 THR 26 H 0.06 0.31 -0.18 -0.55 8.28 7.92 1pwkA8 THR 26 HA 0.08 0.08 0.53 -0.75 4.39 4.33 1pwkA8 THR 26 HB 0.03 0.01 0.23 -0.04 4.32 4.55 1pwkA8 THR 26 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 1pwkA8 GLN 27 H 0.07 0.75 -0.03 -0.55 8.47 8.71 1pwkA8 GLN 27 HA 0.08 0.12 0.57 -0.75 4.36 4.37 1pwkA8 GLN 27 HB2 0.09 0.02 0.06 -0.04 2.15 2.28 1pwkA8 GLN 27 HB3 0.11 -0.01 0.01 -0.04 2.02 2.09 1pwkA8 GLN 27 HG2 0.03 0.23 0.06 -0.04 2.40 2.68 1pwkA8 GLN 27 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.32 1pwkA8 GLN 27 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1pwkA8 GLN 27 HE22 0.02 0.02 -0.08 -0.04 7.69 7.61 1pwkA8 ALA 28 H 0.14 0.29 -0.37 -0.55 8.40 7.92 1pwkA8 ALA 28 HA 0.49 0.04 0.45 -0.75 4.34 4.56 1pwkA8 ALA 28 HB3 0.16 -0.01 0.16 -0.04 1.41 1.68 1pwkA8 MET 29 H 0.14 0.35 -0.44 -0.55 8.47 7.97 1pwkA8 MET 29 HA 0.12 0.16 0.61 -0.75 4.52 4.65 1pwkA8 MET 29 HB2 0.10 -0.07 0.14 -0.04 2.15 2.28 1pwkA8 MET 29 HB3 0.10 0.07 0.18 -0.04 2.03 2.33 1pwkA8 MET 29 HG2 0.07 -0.07 -0.00 -0.04 2.63 2.59 1pwkA8 MET 29 HG3 0.07 0.03 -0.12 -0.04 2.56 2.50 1pwkA8 MET 29 HE3 0.05 -0.03 0.00 -0.04 2.10 2.08 1pwkA8 GLU 30 H 0.10 0.11 -0.56 -0.55 8.60 7.71 1pwkA8 GLU 30 HA 0.04 0.08 0.58 -0.75 4.29 4.24 1pwkA8 GLU 30 HB2 0.04 0.07 0.15 -0.04 2.09 2.31 1pwkA8 GLU 30 HB3 0.05 -0.03 0.23 -0.04 1.99 2.20 1pwkA8 GLU 30 HG2 0.01 -0.01 -0.19 -0.04 2.34 2.11 1pwkA8 GLU 30 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1pwkA8 LYS 31 H 0.10 0.61 -0.07 -0.55 8.42 8.51 1pwkA8 LYS 31 HA -0.14 0.09 0.62 -0.75 4.32 4.14 1pwkA8 LYS 31 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.86 1pwkA8 LYS 31 HB3 0.09 0.03 0.08 -0.04 1.79 1.95 1pwkA8 LYS 31 HG2 -1.10 -0.05 -0.06 -0.04 1.46 0.21 1pwkA8 LYS 31 HG3 -0.30 -0.01 0.08 -0.04 1.46 1.19 1pwkA8 LYS 31 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 1pwkA8 LYS 31 HD3 -0.21 -0.03 -0.01 -0.04 1.68 1.39 1pwkA8 LYS 31 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 1pwkA8 LYS 31 HE3 0.04 0.04 -0.01 -0.04 2.99 3.01 1pwkA8 TYR 32 H 0.19 0.34 -0.35 -0.55 8.29 7.92 1pwkA8 TYR 32 HA -0.04 0.09 0.89 -0.75 4.56 4.76 1pwkA8 TYR 32 HB2 0.01 0.20 0.12 -0.04 3.06 3.35 1pwkA8 TYR 32 HB3 -0.03 -0.32 0.01 -0.04 2.98 2.60 1pwkA8 TYR 32 HD2 -0.07 -0.01 0.01 -0.04 7.15 7.03 1pwkA8 TYR 32 HE2 -0.41 0.00 -0.06 -0.04 6.85 6.34 1pwkA8 ASN 33 H 0.05 0.16 0.10 -0.55 8.53 8.29 1pwkA8 ASN 33 HA 0.06 0.29 0.89 -0.75 4.76 5.25 1pwkA8 ASN 33 HB2 0.01 -0.02 0.02 -0.04 2.88 2.86 1pwkA8 ASN 33 HB3 0.02 -0.00 0.15 -0.04 2.79 2.92 1pwkA8 ASN 33 HD21 0.00 0.07 -0.06 -0.04 7.03 7.01 1pwkA8 ASN 33 HD22 0.00 -0.06 -0.03 -0.04 7.74 7.61 1pwkA8 ILE 34 H 0.10 0.04 0.00 -0.55 8.25 7.84 1pwkA8 ILE 34 HA 0.04 0.24 0.53 -0.75 4.18 4.23 1pwkA8 ILE 34 HB 0.06 -0.52 0.11 -0.04 1.89 1.50 1pwkA8 ILE 34 HG12 0.06 0.11 0.08 -0.04 1.49 1.70 1pwkA8 ILE 34 HG13 0.14 -0.06 0.13 -0.04 1.21 1.37 1pwkA8 ILE 34 HG23 0.03 0.06 0.08 -0.04 0.93 1.07 1pwkA8 ILE 34 HD13 0.08 0.04 0.04 -0.04 0.88 1.00 1pwkA8 GLU 35 H 0.06 0.06 -0.16 -0.55 8.60 8.01 1pwkA8 GLU 35 HA 0.04 0.08 0.26 -0.75 4.29 3.91 1pwkA8 GLU 35 HB2 0.03 0.25 0.41 -0.04 2.09 2.74 1pwkA8 GLU 35 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1pwkA8 GLU 35 HG2 0.03 0.11 -0.81 -0.04 2.34 1.63 1pwkA8 GLU 35 HG3 0.02 0.02 -0.09 -0.04 2.34 2.25 1pwkA8 LYS 36 H 0.03 0.12 -0.71 -0.55 8.42 7.30 1pwkA8 LYS 36 HA 0.02 0.27 0.83 -0.75 4.32 4.68 1pwkA8 LYS 36 HB2 0.02 0.11 0.00 -0.04 1.87 1.96 1pwkA8 LYS 36 HB3 0.02 0.00 0.01 -0.04 1.79 1.79 1pwkA8 LYS 36 HG2 0.02 -0.00 0.11 -0.04 1.46 1.55 1pwkA8 LYS 36 HG3 0.02 0.06 0.01 -0.04 1.46 1.51 1pwkA8 LYS 36 HD2 0.02 0.03 -0.10 -0.04 1.69 1.59 1pwkA8 LYS 36 HD3 0.02 -0.09 -0.43 -0.04 1.68 1.13 1pwkA8 LYS 36 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1pwkA8 LYS 36 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1pwkA8 ASP 37 H 0.03 -0.04 0.01 -0.55 8.40 7.86 1pwkA8 ASP 37 HA -0.01 0.26 0.72 -0.75 4.63 4.85 1pwkA8 ASP 37 HB2 0.04 0.07 0.06 -0.04 2.71 2.84 1pwkA8 ASP 37 HB3 0.08 -0.04 0.04 -0.04 2.70 2.74 1pwkA8 ILE 38 H 0.02 -0.06 -0.30 -0.55 8.25 7.36 1pwkA8 ILE 38 HA -0.06 0.21 0.47 -0.75 4.18 4.05 1pwkA8 ILE 38 HB 0.04 0.11 -0.16 -0.04 1.89 1.84 1pwkA8 ILE 38 HG12 0.11 -0.05 -0.12 -0.04 1.49 1.39 1pwkA8 ILE 38 HG13 0.05 -0.28 -0.07 -0.04 1.21 0.87 1pwkA8 ILE 38 HG23 0.11 0.10 -0.21 -0.04 0.93 0.88 1pwkA8 ILE 38 HD13 0.08 0.12 -0.09 -0.04 0.88 0.95 1pwkA8 ALA 39 H 0.01 0.04 -0.53 -0.55 8.40 7.38 1pwkA8 ALA 39 HA 0.01 0.15 0.40 -0.75 4.34 4.15 1pwkA8 ALA 39 HB3 0.01 0.11 0.02 -0.04 1.41 1.50 1pwkA8 ALA 40 H 0.00 0.05 -0.51 -0.55 8.40 7.40 1pwkA8 ALA 40 HA 0.01 0.15 0.58 -0.75 4.34 4.32 1pwkA8 ALA 40 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1pwkA8 TYR 41 H 0.01 0.22 -0.44 -0.55 8.29 7.53 1pwkA8 TYR 41 HA -0.16 0.11 0.58 -0.75 4.56 4.34 1pwkA8 TYR 41 HB2 -0.57 0.09 0.14 -0.04 3.06 2.68 1pwkA8 TYR 41 HB3 -0.41 -0.02 0.18 -0.04 2.98 2.68 1pwkA8 TYR 41 HD2 -0.26 -0.01 0.03 -0.04 7.15 6.86 1pwkA8 TYR 41 HE2 0.05 0.00 -0.06 -0.04 6.85 6.81 1pwkA8 ILE 42 H -0.03 0.27 -0.38 -0.55 8.25 7.56 1pwkA8 ILE 42 HA -0.26 0.12 0.57 -0.75 4.18 3.86 1pwkA8 ILE 42 HB 0.05 0.07 0.09 -0.04 1.89 2.06 1pwkA8 ILE 42 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 1pwkA8 ILE 42 HG13 -0.01 -0.00 0.08 -0.04 1.21 1.23 1pwkA8 ILE 42 HG23 0.26 -0.03 -0.06 -0.04 0.93 1.06 1pwkA8 ILE 42 HD13 0.08 -0.05 -0.12 -0.04 0.88 0.76 1pwkA8 LYS 43 H -0.00 0.18 -0.47 -0.55 8.42 7.57 1pwkA8 LYS 43 HA 0.12 0.00 0.50 -0.75 4.32 4.19 1pwkA8 LYS 43 HB2 0.02 0.24 0.20 -0.04 1.87 2.28 1pwkA8 LYS 43 HB3 0.01 0.01 0.19 -0.04 1.79 1.96 1pwkA8 LYS 43 HG2 0.03 -0.06 -0.09 -0.04 1.46 1.30 1pwkA8 LYS 43 HG3 0.03 0.04 0.10 -0.04 1.46 1.60 1pwkA8 LYS 43 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 1pwkA8 LYS 43 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1pwkA8 LYS 43 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 1pwkA8 LYS 43 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.88 1pwkA8 LYS 44 H -0.03 0.29 -0.43 -0.55 8.42 7.69 1pwkA8 LYS 44 HA 0.01 0.06 0.53 -0.75 4.32 4.17 1pwkA8 LYS 44 HB2 -0.02 0.08 0.17 -0.04 1.87 2.05 1pwkA8 LYS 44 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1pwkA8 LYS 44 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 1pwkA8 LYS 44 HG3 0.02 0.23 0.13 -0.04 1.46 1.80 1pwkA8 LYS 44 HD2 0.03 -0.02 0.01 -0.04 1.69 1.68 1pwkA8 LYS 44 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1pwkA8 LYS 44 HE2 0.11 0.01 0.02 -0.04 2.99 3.08 1pwkA8 LYS 44 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.95 1pwkA8 GLU 45 H -0.21 0.17 -0.55 -0.55 8.60 7.46 1pwkA8 GLU 45 HA -0.26 0.11 0.48 -0.75 4.29 3.87 1pwkA8 GLU 45 HB2 -0.54 0.00 0.19 -0.04 2.09 1.70 1pwkA8 GLU 45 HB3 -0.59 -0.03 -0.00 -0.04 1.99 1.33 1pwkA8 GLU 45 HG2 -0.47 -0.05 0.03 -0.04 2.34 1.81 1pwkA8 GLU 45 HG3 -0.82 0.22 0.11 -0.04 2.34 1.81 1pwkA8 PHE 46 H -0.06 0.36 -0.31 -0.55 8.34 7.78 1pwkA8 PHE 46 HA 0.02 0.19 0.55 -0.75 4.62 4.63 1pwkA8 PHE 46 HB2 -0.32 0.11 0.10 -0.04 3.15 3.00 1pwkA8 PHE 46 HB3 -1.63 -0.06 -0.05 -0.04 3.06 1.28 1pwkA8 PHE 46 HD2 -0.47 0.12 -0.02 -0.04 7.28 6.87 1pwkA8 PHE 46 HE2 -0.29 -0.03 -0.07 -0.04 7.38 6.94 1pwkA8 PHE 46 HZ -0.21 -0.05 -0.40 -0.04 7.32 6.62 1pwkA8 ASP 47 H 0.17 0.30 -0.29 -0.55 8.40 8.04 1pwkA8 ASP 47 HA 0.48 0.15 0.44 -0.75 4.63 4.94 1pwkA8 ASP 47 HB2 0.12 0.08 0.15 -0.04 2.71 3.02 1pwkA8 ASP 47 HB3 0.14 -0.04 0.08 -0.04 2.70 2.84 1pwkA8 LYS 48 H 0.06 0.34 -0.16 -0.55 8.42 8.11 1pwkA8 LYS 48 HA 0.05 0.13 0.66 -0.75 4.32 4.39 1pwkA8 LYS 48 HB2 0.02 -0.07 0.11 -0.04 1.87 1.88 1pwkA8 LYS 48 HB3 -0.02 0.26 0.13 -0.04 1.79 2.11 1pwkA8 LYS 48 HG2 -0.02 0.00 0.06 -0.04 1.46 1.46 1pwkA8 LYS 48 HG3 0.01 -0.03 0.12 -0.04 1.46 1.52 1pwkA8 LYS 48 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 1pwkA8 LYS 48 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1pwkA8 LYS 48 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1pwkA8 LYS 48 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 1pwkA8 LYS 49 H 0.03 0.07 -0.65 -0.55 8.42 7.31 1pwkA8 LYS 49 HA -0.13 0.19 0.79 -0.75 4.32 4.42 1pwkA8 LYS 49 HB2 -0.19 -0.05 -0.09 -0.04 1.87 1.50 1pwkA8 LYS 49 HB3 -0.33 0.32 0.20 -0.04 1.79 1.93 1pwkA8 LYS 49 HG2 -0.29 -0.05 0.07 -0.04 1.46 1.14 1pwkA8 LYS 49 HG3 -0.55 -0.03 0.17 -0.04 1.46 1.01 1pwkA8 LYS 49 HD2 -0.18 0.04 0.06 -0.04 1.69 1.58 1pwkA8 LYS 49 HD3 -0.14 0.00 0.03 -0.04 1.68 1.53 1pwkA8 LYS 49 HE2 -0.11 -0.01 0.01 -0.04 2.99 2.84 1pwkA8 LYS 49 HE3 -0.15 -0.03 0.02 -0.04 2.99 2.78 1pwkA8 TYR 50 H 0.13 0.04 -0.35 -0.55 8.29 7.56 1pwkA8 TYR 50 HA 0.12 0.03 0.40 -0.75 4.56 4.36 1pwkA8 TYR 50 HB2 0.32 0.29 -0.13 -0.04 3.06 3.50 1pwkA8 TYR 50 HB3 0.44 -0.06 -0.03 -0.04 2.98 3.30 1pwkA8 TYR 50 HD2 0.07 -0.07 0.01 -0.04 7.15 7.12 1pwkA8 TYR 50 HE2 -0.09 -0.08 -0.01 -0.04 6.85 6.64 1pwkA8 ASN 51 H 0.32 0.04 -0.12 -0.55 8.53 8.23 1pwkA8 ASN 51 HA 0.14 0.04 0.39 -0.75 4.76 4.58 1pwkA8 ASN 51 HB2 0.19 0.02 0.24 -0.04 2.88 3.28 1pwkA8 ASN 51 HB3 0.09 0.04 0.08 -0.04 2.79 2.95 1pwkA8 ASN 51 HD21 0.08 -0.08 0.02 -0.04 7.03 7.01 1pwkA8 ASN 51 HD22 0.08 -0.05 0.07 -0.04 7.74 7.79 1pwkA8 PRO 52 HA 0.13 -0.13 0.52 -0.51 4.44 4.45 1pwkA8 PRO 52 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 1pwkA8 PRO 52 HB3 0.06 -0.03 0.15 -0.04 2.02 2.16 1pwkA8 PRO 52 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 1pwkA8 PRO 52 HG3 0.05 0.02 0.10 -0.04 2.03 2.15 1pwkA8 PRO 52 HD2 0.07 0.05 0.26 -0.04 3.68 4.02 1pwkA8 PRO 52 HD3 0.10 0.34 0.28 -0.04 3.65 4.32 1pwkA8 THR 53 H -0.12 0.07 0.16 -0.55 8.28 7.84 1pwkA8 THR 53 HA 0.08 0.02 0.49 -0.75 4.39 4.22 1pwkA8 THR 53 HB -0.06 0.02 -0.01 -0.04 4.32 4.22 1pwkA8 THR 53 HG23 -0.02 0.04 0.09 -0.04 1.22 1.29 1pwkA8 TRP 54 H 0.28 0.15 0.14 -0.55 7.97 7.99 1pwkA8 TRP 54 HA 0.10 0.25 0.95 -0.75 4.62 5.16 1pwkA8 TRP 54 HB2 0.03 0.01 0.03 -0.04 3.23 3.25 1pwkA8 TRP 54 HB3 -0.09 -0.11 0.00 -0.04 3.23 2.99 1pwkA8 TRP 54 HD1 0.13 -0.11 -0.64 -0.04 7.22 6.56 1pwkA8 TRP 54 HE1 0.18 0.19 -0.11 -0.04 10.20 10.42 1pwkA8 TRP 54 HE3 -0.10 -0.12 -0.40 -0.04 7.59 6.92 1pwkA8 TRP 54 HZ2 -0.08 0.07 -0.09 -0.04 7.44 7.30 1pwkA8 TRP 54 HZ3 -0.07 -0.07 -0.17 -0.04 7.13 6.78 1pwkA8 TRP 54 HH2 -0.12 -0.06 -0.07 -0.04 7.19 6.90 1pwkA8 HIS 55 H 0.06 0.60 0.31 -0.55 8.41 8.84 1pwkA8 HIS 55 HA -0.14 0.26 0.91 -0.75 4.63 4.90 1pwkA8 HIS 55 HB2 -1.96 -0.03 0.16 -0.04 3.26 1.39 1pwkA8 HIS 55 HB3 -0.48 0.01 0.13 -0.04 3.20 2.82 1pwkA8 HIS 55 HD2 0.02 0.00 -0.04 -0.04 6.97 6.90 1pwkA8 HIS 55 HE1 0.02 -0.03 -0.10 -0.04 7.75 7.59 1pwkA8 CYS 56 H 0.01 0.11 -0.20 -0.55 8.50 7.87 1pwkA8 CYS 56 HA -0.07 0.10 0.43 -0.75 4.58 4.29 1pwkA8 CYS 56 HB2 0.02 0.11 0.08 -0.04 2.97 3.14 1pwkA8 CYS 56 HB3 -0.00 -0.10 0.10 -0.04 2.97 2.93 1pwkA8 ILE 57 H -0.08 0.13 0.23 -0.55 8.25 7.98 1pwkA8 ILE 57 HA -0.03 0.21 0.94 -0.75 4.18 4.55 1pwkA8 ILE 57 HB -0.15 -0.09 0.05 -0.04 1.89 1.66 1pwkA8 ILE 57 HG12 -0.00 0.05 -0.21 -0.04 1.49 1.28 1pwkA8 ILE 57 HG13 -0.07 0.21 0.01 -0.04 1.21 1.32 1pwkA8 ILE 57 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 1pwkA8 ILE 57 HD13 0.16 -0.02 -0.03 -0.04 0.88 0.95 1pwkA8 VAL 58 H -0.02 0.24 0.17 -0.55 8.24 8.09 1pwkA8 VAL 58 HA -0.14 0.15 0.92 -0.75 4.13 4.30 1pwkA8 VAL 58 HB -0.00 0.06 0.16 -0.04 2.12 2.29 1pwkA8 VAL 58 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.84 1pwkA8 VAL 58 HG23 -0.02 0.03 -0.35 -0.04 0.95 0.56 1pwkA8 GLY 59 H -0.07 0.37 0.15 -0.55 8.43 8.34 1pwkA8 GLY 59 HA2 0.11 0.18 0.60 -0.51 4.01 4.39 1pwkA8 GLY 59 HA3 0.41 -0.02 0.33 -0.51 4.01 4.22 1pwkA8 ARG 60 H 0.09 0.05 0.10 -0.55 8.46 8.15 1pwkA8 ARG 60 HA -0.00 0.28 1.21 -0.75 4.34 5.07 1pwkA8 ARG 60 HB2 -0.03 -0.19 0.20 -0.04 1.90 1.84 1pwkA8 ARG 60 HB3 -0.04 0.17 0.13 -0.04 1.80 2.03 1pwkA8 ARG 60 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.60 1pwkA8 ARG 60 HG3 -0.00 0.05 -0.19 -0.04 1.67 1.49 1pwkA8 ARG 60 HD2 0.04 -0.31 -0.36 -0.04 3.22 2.55 1pwkA8 ARG 60 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1pwkA8 SER 61 H -0.10 0.15 0.08 -0.55 8.46 8.04 1pwkA8 SER 61 HA -0.23 0.20 0.85 -0.75 4.49 4.56 1pwkA8 SER 61 HB2 -0.12 0.00 0.18 -0.04 3.95 3.98 1pwkA8 SER 61 HB3 -0.11 0.11 -0.04 -0.04 3.93 3.86 1pwkA8 GLY 62 H -0.73 0.16 -0.25 -0.55 8.43 7.06 1pwkA8 GLY 62 HA2 -0.29 0.22 0.57 -0.51 4.01 3.99 1pwkA8 GLY 62 HA3 -0.58 0.04 0.27 -0.51 4.01 3.22 1pwkA8 ASN 63 H -0.39 0.10 -0.77 -0.55 8.53 6.92 1pwkA8 ASN 63 HA -0.15 0.04 0.20 -0.75 4.76 4.10 1pwkA8 ASN 63 HB2 -0.13 0.06 -0.15 -0.04 2.88 2.61 1pwkA8 ASN 63 HB3 -0.15 0.28 0.10 -0.04 2.79 2.98 1pwkA8 ASN 63 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1pwkA8 ASN 63 HD22 -0.07 0.07 -0.02 -0.04 7.74 7.68 1pwkA8 PHE 64 H -0.20 0.13 -0.19 -0.55 8.34 7.53 1pwkA8 PHE 64 HA -0.02 0.18 0.44 -0.75 4.62 4.46 1pwkA8 PHE 64 HB2 0.10 0.04 -0.03 -0.04 3.15 3.21 1pwkA8 PHE 64 HB3 -0.01 0.02 0.02 -0.04 3.06 3.05 1pwkA8 PHE 64 HD2 -0.03 0.08 -0.21 -0.04 7.28 7.08 1pwkA8 PHE 64 HE2 -0.02 0.02 -0.28 -0.04 7.38 7.05 1pwkA8 PHE 64 HZ -0.01 -0.02 -0.16 -0.04 7.32 7.08 1pwkA8 GLY 65 H -0.00 0.26 -0.78 -0.55 8.43 7.35 1pwkA8 GLY 65 HA2 -0.18 0.20 0.69 -0.51 4.01 4.21 1pwkA8 GLY 65 HA3 -0.03 0.08 0.18 -0.51 4.01 3.73 1pwkA8 SER 66 H 0.00 0.15 0.00 -0.55 8.46 8.07 1pwkA8 SER 66 HA -0.01 0.18 0.63 -0.75 4.49 4.53 1pwkA8 SER 66 HB2 -0.01 0.08 -0.16 -0.04 3.95 3.82 1pwkA8 SER 66 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 1pwkA8 TYR 67 H -0.01 -0.08 0.03 -0.55 8.29 7.68 1pwkA8 TYR 67 HA -0.07 0.08 0.39 -0.75 4.56 4.20 1pwkA8 TYR 67 HB2 -0.03 0.24 -0.07 -0.04 3.06 3.16 1pwkA8 TYR 67 HB3 -0.00 0.05 -0.06 -0.04 2.98 2.93 1pwkA8 TYR 67 HD2 0.02 0.01 0.05 -0.04 7.15 7.19 1pwkA8 TYR 67 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 1pwkA8 VAL 68 H -0.19 -0.03 0.02 -0.55 8.24 7.49 1pwkA8 VAL 68 HA -0.26 0.28 0.69 -0.75 4.13 4.08 1pwkA8 VAL 68 HB -0.41 0.02 -0.13 -0.04 2.12 1.56 1pwkA8 VAL 68 HG13 0.13 0.01 -0.05 -0.04 0.97 1.01 1pwkA8 VAL 68 HG23 -0.10 0.00 -0.22 -0.04 0.95 0.59 1pwkA8 THR 69 H -0.36 -0.06 -0.16 -0.55 8.28 7.15 1pwkA8 THR 69 HA -0.54 0.22 0.60 -0.75 4.39 3.92 1pwkA8 THR 69 HB -0.16 -0.03 0.04 -0.04 4.32 4.13 1pwkA8 THR 69 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1pwkA8 HIS 70 H -0.20 0.05 -0.08 -0.55 8.41 7.63 1pwkA8 HIS 70 HA -0.17 0.05 0.22 -0.75 4.63 3.98 1pwkA8 HIS 70 HB2 -0.54 0.01 -0.24 -0.04 3.26 2.45 1pwkA8 HIS 70 HB3 -0.48 0.19 -0.27 -0.04 3.20 2.59 1pwkA8 HIS 70 HD2 -0.16 -0.00 -0.06 -0.04 6.97 6.70 1pwkA8 HIS 70 HE1 0.02 -0.00 0.01 -0.04 7.75 7.72 1pwkA8 GLU 71 H -0.14 -0.20 -1.00 -0.55 8.60 6.71 1pwkA8 GLU 71 HA -0.08 -0.03 0.13 -0.75 4.29 3.55 1pwkA8 GLU 71 HB2 -0.27 0.31 0.28 -0.04 2.09 2.38 1pwkA8 GLU 71 HB3 -0.12 0.01 0.18 -0.04 1.99 2.01 1pwkA8 GLU 71 HG2 -0.08 -0.02 -0.10 -0.04 2.34 2.09 1pwkA8 GLU 71 HG3 -0.15 -0.15 -0.50 -0.04 2.34 1.49 1pwkA8 THR 72 H -0.09 0.17 -0.17 -0.55 8.28 7.63 1pwkA8 THR 72 HA -0.08 0.18 0.57 -0.75 4.39 4.31 1pwkA8 THR 72 HB -0.09 0.00 -0.04 -0.04 4.32 4.15 1pwkA8 THR 72 HG23 0.01 0.06 0.04 -0.04 1.22 1.29 1pwkA8 LYS 73 H 0.01 0.14 0.03 -0.55 8.42 8.05 1pwkA8 LYS 73 HA -0.17 0.13 0.58 -0.75 4.32 4.11 1pwkA8 LYS 73 HB2 -0.21 -0.10 0.15 -0.04 1.87 1.67 1pwkA8 LYS 73 HB3 -0.47 -0.01 0.06 -0.04 1.79 1.33 1pwkA8 LYS 73 HG2 -0.11 0.01 -0.62 -0.04 1.46 0.70 1pwkA8 LYS 73 HG3 -0.13 -0.04 -0.05 -0.04 1.46 1.19 1pwkA8 LYS 73 HD2 -0.15 -0.11 0.07 -0.04 1.69 1.46 1pwkA8 LYS 73 HD3 -0.12 0.17 0.35 -0.04 1.68 2.04 1pwkA8 LYS 73 HE2 -0.08 0.14 0.05 -0.04 2.99 3.06 1pwkA8 LYS 73 HE3 -0.07 -0.08 0.01 -0.04 2.99 2.80 1pwkA8 HIS 74 H -0.09 0.18 0.25 -0.55 8.41 8.20 1pwkA8 HIS 74 HA -0.29 0.29 0.95 -0.75 4.63 4.83 1pwkA8 HIS 74 HB2 0.03 -0.03 0.08 -0.04 3.26 3.31 1pwkA8 HIS 74 HB3 -0.04 -0.12 -0.01 -0.04 3.20 3.00 1pwkA8 HIS 74 HD2 -0.01 0.01 0.02 -0.04 6.97 6.94 1pwkA8 HIS 74 HE1 -0.06 0.00 -0.00 -0.04 7.75 7.65 1pwkA8 PHE 75 H -0.19 0.10 0.15 -0.55 8.34 7.85 1pwkA8 PHE 75 HA 0.26 0.14 0.62 -0.75 4.62 4.89 1pwkA8 PHE 75 HB2 0.30 0.04 0.07 -0.04 3.15 3.51 1pwkA8 PHE 75 HB3 0.19 0.21 0.17 -0.04 3.06 3.59 1pwkA8 PHE 75 HD2 0.00 0.02 -0.49 -0.04 7.28 6.77 1pwkA8 PHE 75 HE2 0.08 0.01 -0.22 -0.04 7.38 7.21 1pwkA8 PHE 75 HZ 0.08 0.03 -0.15 -0.04 7.32 7.24 1pwkA8 ILE 76 H 0.35 0.81 0.42 -0.55 8.25 9.27 1pwkA8 ILE 76 HA -0.13 0.20 1.02 -0.75 4.18 4.51 1pwkA8 ILE 76 HB -0.07 -0.13 -0.02 -0.04 1.89 1.64 1pwkA8 ILE 76 HG12 0.12 0.08 -0.24 -0.04 1.49 1.40 1pwkA8 ILE 76 HG13 -0.09 0.04 0.04 -0.04 1.21 1.16 1pwkA8 ILE 76 HG23 -0.03 0.07 -0.05 -0.04 0.93 0.89 1pwkA8 ILE 76 HD13 -0.15 -0.02 -0.12 -0.04 0.88 0.55 1pwkA8 TYR 77 H -0.24 0.41 0.28 -0.55 8.29 8.19 1pwkA8 TYR 77 HA 0.16 0.29 0.82 -0.75 4.56 5.07 1pwkA8 TYR 77 HB2 0.09 0.03 -0.04 -0.04 3.06 3.11 1pwkA8 TYR 77 HB3 0.08 -0.00 0.10 -0.04 2.98 3.12 1pwkA8 TYR 77 HD2 0.06 -0.04 -0.11 -0.04 7.15 7.02 1pwkA8 TYR 77 HE2 -0.10 -0.02 -0.15 -0.04 6.85 6.53 1pwkA8 PHE 78 H 0.16 0.75 0.35 -0.55 8.34 9.04 1pwkA8 PHE 78 HA -0.01 -0.04 1.06 -0.75 4.62 4.88 1pwkA8 PHE 78 HB2 0.04 0.06 -0.01 -0.04 3.15 3.19 1pwkA8 PHE 78 HB3 -0.00 -0.04 -0.04 -0.04 3.06 2.94 1pwkA8 PHE 78 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.13 1pwkA8 PHE 78 HE2 0.02 0.03 -0.16 -0.04 7.38 7.24 1pwkA8 PHE 78 HZ 0.03 0.04 -0.12 -0.04 7.32 7.23 1pwkA8 TYR 79 H 0.18 0.44 0.13 -0.55 8.29 8.49 1pwkA8 TYR 79 HA -0.06 0.22 1.01 -0.75 4.56 4.98 1pwkA8 TYR 79 HB2 0.08 0.07 0.14 -0.04 3.06 3.31 1pwkA8 TYR 79 HB3 0.05 0.06 0.02 -0.04 2.98 3.07 1pwkA8 TYR 79 HD2 0.05 0.01 -0.38 -0.04 7.15 6.79 1pwkA8 TYR 79 HE2 0.12 -0.01 -0.13 -0.04 6.85 6.79 1pwkA8 LEU 80 H 0.07 0.77 -0.00 -0.55 8.37 8.66 1pwkA8 LEU 80 HA 0.12 0.04 0.96 -0.75 4.35 4.72 1pwkA8 LEU 80 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 1pwkA8 LEU 80 HB3 0.07 0.08 0.13 -0.04 1.64 1.88 1pwkA8 LEU 80 HG 0.19 0.08 -0.13 -0.04 1.64 1.74 1pwkA8 LEU 80 HD13 -0.23 0.02 -0.48 -0.04 0.93 0.19 1pwkA8 LEU 80 HD23 0.10 0.02 -0.06 -0.04 0.89 0.91 1pwkA8 GLY 81 H 0.11 0.09 -0.05 -0.55 8.43 8.03 1pwkA8 GLY 81 HA2 0.06 0.01 0.40 -0.51 4.01 3.98 1pwkA8 GLY 81 HA3 0.04 0.16 0.58 -0.51 4.01 4.29 1pwkA8 GLN 82 H 0.02 0.41 0.35 -0.55 8.47 8.70 1pwkA8 GLN 82 HA -0.02 0.23 0.89 -0.75 4.36 4.70 1pwkA8 GLN 82 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.18 1pwkA8 GLN 82 HB3 0.00 0.03 -0.02 -0.04 2.02 1.99 1pwkA8 GLN 82 HG2 0.01 -0.01 0.12 -0.04 2.40 2.48 1pwkA8 GLN 82 HG3 -0.00 0.01 -0.13 -0.04 2.39 2.24 1pwkA8 GLN 82 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1pwkA8 GLN 82 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1pwkA8 VAL 83 H -0.00 0.18 0.05 -0.55 8.24 7.92 1pwkA8 VAL 83 HA -0.02 0.32 1.02 -0.75 4.13 4.70 1pwkA8 VAL 83 HB -0.04 -0.10 0.06 -0.04 2.12 2.00 1pwkA8 VAL 83 HG13 -0.02 -0.04 0.08 -0.04 0.97 0.95 1pwkA8 VAL 83 HG23 0.00 0.06 0.09 -0.04 0.95 1.07 1pwkA8 ALA 84 H -0.05 0.54 0.26 -0.55 8.40 8.60 1pwkA8 ALA 84 HA -0.01 0.17 0.82 -0.75 4.34 4.56 1pwkA8 ALA 84 HB3 -0.07 -0.00 -0.15 -0.04 1.41 1.14 1pwkA8 ILE 85 H -0.51 0.42 0.27 -0.55 8.25 7.87 1pwkA8 ILE 85 HA -0.30 0.28 1.11 -0.75 4.18 4.52 1pwkA8 ILE 85 HB -0.91 -0.06 0.14 -0.04 1.89 1.02 1pwkA8 ILE 85 HG12 -0.12 0.16 0.13 -0.04 1.49 1.61 1pwkA8 ILE 85 HG13 -0.19 -0.13 -0.01 -0.04 1.21 0.83 1pwkA8 ILE 85 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 1pwkA8 ILE 85 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1pwkA8 LEU 86 H -0.21 0.64 0.41 -0.55 8.37 8.67 1pwkA8 LEU 86 HA 0.13 0.21 1.14 -0.75 4.35 5.07 1pwkA8 LEU 86 HB2 -0.07 -0.05 0.13 -0.04 1.64 1.61 1pwkA8 LEU 86 HB3 0.17 0.02 0.18 -0.04 1.64 1.96 1pwkA8 LEU 86 HG -0.16 0.02 -0.18 -0.04 1.64 1.29 1pwkA8 LEU 86 HD13 -1.22 0.00 -0.22 -0.04 0.93 -0.55 1pwkA8 LEU 86 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1pwkA8 LEU 87 H 0.22 0.53 0.28 -0.55 8.37 8.85 1pwkA8 LEU 87 HA -0.04 -0.02 0.38 -0.75 4.35 3.92 1pwkA8 LEU 87 HB2 -0.04 0.22 -0.17 -0.04 1.64 1.61 1pwkA8 LEU 87 HB3 -0.05 -0.08 -0.03 -0.04 1.64 1.43 1pwkA8 LEU 87 HG -0.24 -0.04 -0.01 -0.04 1.64 1.30 1pwkA8 LEU 87 HD13 -1.13 0.01 -0.09 -0.04 0.93 -0.32 1pwkA8 LEU 87 HD23 -0.47 -0.01 -0.35 -0.04 0.89 0.02 1pwkA8 PHE 88 H -0.16 0.15 0.07 -0.55 8.34 7.85 1pwkA8 PHE 88 HA 0.38 0.11 0.76 -0.75 4.62 5.12 1pwkA8 PHE 88 HB2 0.19 0.16 0.19 -0.04 3.15 3.66 1pwkA8 PHE 88 HB3 0.25 -0.03 -0.04 -0.04 3.06 3.20 1pwkA8 PHE 88 HD2 -0.05 -0.08 -0.32 -0.04 7.28 6.79 1pwkA8 PHE 88 HE2 -0.50 -0.01 -0.06 -0.04 7.38 6.78 1pwkA8 PHE 88 HZ -0.27 0.03 -0.06 -0.04 7.32 6.98 1pwkA8 LYS 89 H 0.15 0.34 0.18 -0.55 8.42 8.54 1pwkA8 LYS 89 HA -0.02 0.23 1.11 -0.75 4.32 4.88 1pwkA8 LYS 89 HB2 -2.27 -0.04 -0.14 -0.04 1.87 -0.61 1pwkA8 LYS 89 HB3 -1.16 -0.03 0.13 -0.04 1.79 0.69 1pwkA8 LYS 89 HG2 -0.38 -0.00 0.11 -0.04 1.46 1.15 1pwkA8 LYS 89 HG3 -1.06 0.10 -0.20 -0.04 1.46 0.25 1pwkA8 LYS 89 HD2 -0.33 -0.08 -0.12 -0.04 1.69 1.11 1pwkA8 LYS 89 HD3 -0.27 0.06 -0.04 -0.04 1.68 1.39 1pwkA8 LYS 89 HE2 -0.20 0.02 -0.05 -0.04 2.99 2.72 1pwkA8 LYS 89 HE3 -0.48 0.19 -0.13 -0.04 2.99 2.54 1pwkA8 SER 90 H 0.07 0.25 0.09 -0.55 8.46 8.32 1pwkA8 SER 90 HA -0.03 0.13 0.69 -0.75 4.49 4.53 1pwkA8 SER 90 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1pwkA8 SER 90 HB3 0.03 0.11 0.13 -0.04 3.93 4.17 1pwkA8 GLY 91 H -0.13 0.06 -0.67 -0.55 8.43 7.14 1pwkA8 GLY 91 HA2 -0.10 0.09 0.15 -0.51 4.01 3.64 1pwkA8 GLY 91 HA3 -0.05 0.17 0.33 -0.51 4.01 3.95