============================================================================= 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 0.464 3.358 -10.569 -99.200 -91.000 TYR 41 0.840 1.215 -1.010 -9.582 -99.200 -91.000 PHE 46 1.000 0.456 -7.991 -3.029 -99.200 -91.000 TYR 50 0.840 1.718 -11.856 -6.116 -99.200 -91.000 TRP 54 1.040 -4.461 -10.313 -2.952 -99.200 -91.000 TRP6 54 1.020 -3.861 -10.711 -0.704 -99.200 -91.000 HIS 55 0.900 -11.897 -7.850 -2.200 -99.200 -91.000 PHE 64 1.000 -10.996 2.572 4.403 -99.200 -91.000 TYR 67 0.840 -16.181 -1.469 9.689 -99.200 -91.000 HIS 70 0.900 -14.337 -9.539 5.426 -99.200 -91.000 HIS 74 0.900 -3.763 -16.256 4.677 -99.200 -91.000 PHE 75 1.000 -6.406 -9.267 8.921 -99.200 -91.000 TYR 77 0.840 -5.753 -0.166 8.643 -99.200 -91.000 PHE 78 1.000 0.612 -0.292 3.888 -99.200 -91.000 TYR 79 0.840 -2.881 3.845 10.889 -99.200 -91.000 PHE 88 1.000 -10.269 -6.288 2.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA3 MET 1 HA 0.01 -0.08 0.19 -0.75 4.52 3.89 1pwkA3 MET 1 HB2 0.01 0.01 0.03 -0.04 2.15 2.15 1pwkA3 MET 1 HB3 0.01 -0.01 -0.03 -0.04 2.03 1.97 1pwkA3 MET 1 HG2 0.02 -0.01 -0.38 -0.04 2.63 2.22 1pwkA3 MET 1 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.50 1pwkA3 MET 1 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1pwkA3 SER 2 H 0.02 0.14 0.05 -0.55 8.46 8.12 1pwkA3 SER 2 HA 0.02 0.20 0.88 -0.75 4.49 4.83 1pwkA3 SER 2 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 1pwkA3 SER 2 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 1pwkA3 ASP 3 H 0.01 0.30 0.05 -0.55 8.40 8.22 1pwkA3 ASP 3 HA 0.02 0.19 0.86 -0.75 4.63 4.95 1pwkA3 ASP 3 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 1pwkA3 ASP 3 HB3 0.01 0.01 0.17 -0.04 2.70 2.86 1pwkA3 ARG 4 H 0.02 0.08 -0.40 -0.55 8.46 7.61 1pwkA3 ARG 4 HA 0.01 0.12 0.49 -0.75 4.34 4.21 1pwkA3 ARG 4 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 1pwkA3 ARG 4 HB3 0.01 0.14 -0.09 -0.04 1.80 1.81 1pwkA3 ARG 4 HG2 0.01 0.01 0.12 -0.04 1.67 1.76 1pwkA3 ARG 4 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 1pwkA3 ARG 4 HD2 0.01 0.11 -0.18 -0.04 3.22 3.12 1pwkA3 ARG 4 HD3 0.01 -0.32 -0.08 -0.04 3.22 2.79 1pwkA3 LYS 5 H 0.03 0.07 -0.07 -0.55 8.42 7.90 1pwkA3 LYS 5 HA 0.02 0.31 0.93 -0.75 4.32 4.83 1pwkA3 LYS 5 HB2 0.04 0.08 -0.05 -0.04 1.87 1.89 1pwkA3 LYS 5 HB3 0.06 -0.25 0.22 -0.04 1.79 1.77 1pwkA3 LYS 5 HG2 0.03 0.14 -0.04 -0.04 1.46 1.55 1pwkA3 LYS 5 HG3 0.05 -0.01 0.01 -0.04 1.46 1.47 1pwkA3 LYS 5 HD2 0.11 -0.55 -0.04 -0.04 1.69 1.17 1pwkA3 LYS 5 HD3 0.06 0.17 -0.82 -0.04 1.68 1.06 1pwkA3 LYS 5 HE2 0.12 0.01 -0.04 -0.04 2.99 3.04 1pwkA3 LYS 5 HE3 0.01 0.13 -0.07 -0.04 2.99 3.03 1pwkA3 ALA 6 H 0.07 -0.12 0.12 -0.55 8.40 7.92 1pwkA3 ALA 6 HA 0.11 0.13 0.50 -0.75 4.34 4.33 1pwkA3 ALA 6 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1pwkA3 VAL 7 H 0.18 0.08 -0.05 -0.55 8.24 7.91 1pwkA3 VAL 7 HA 0.05 0.21 1.04 -0.75 4.13 4.67 1pwkA3 VAL 7 HB 0.02 -0.12 0.09 -0.04 2.12 2.07 1pwkA3 VAL 7 HG13 -0.01 0.07 -0.04 -0.04 0.97 0.94 1pwkA3 VAL 7 HG23 0.01 0.05 -0.31 -0.04 0.95 0.67 1pwkA3 ILE 8 H 0.08 0.18 0.15 -0.55 8.25 8.11 1pwkA3 ILE 8 HA 0.34 -0.11 0.55 -0.75 4.18 4.21 1pwkA3 ILE 8 HB 0.08 0.06 0.04 -0.04 1.89 2.03 1pwkA3 ILE 8 HG12 0.06 -0.03 0.02 -0.04 1.49 1.49 1pwkA3 ILE 8 HG13 0.02 0.04 0.09 -0.04 1.21 1.32 1pwkA3 ILE 8 HG23 0.15 0.01 -0.08 -0.04 0.93 0.97 1pwkA3 ILE 8 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1pwkA3 LYS 9 H 0.31 0.35 0.47 -0.55 8.42 9.00 1pwkA3 LYS 9 HA 0.14 0.20 1.01 -0.75 4.32 4.92 1pwkA3 LYS 9 HB2 0.70 -0.06 -0.03 -0.04 1.87 2.44 1pwkA3 LYS 9 HB3 0.36 0.04 0.23 -0.04 1.79 2.38 1pwkA3 LYS 9 HG2 0.14 0.02 0.04 -0.04 1.46 1.62 1pwkA3 LYS 9 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.43 1pwkA3 LYS 9 HD2 -0.03 -0.05 -0.13 -0.04 1.69 1.44 1pwkA3 LYS 9 HD3 0.04 0.01 -0.46 -0.04 1.68 1.23 1pwkA3 LYS 9 HE2 -0.16 0.03 -0.02 -0.04 2.99 2.79 1pwkA3 LYS 9 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 1pwkA3 ASN 10 H 0.19 0.48 0.42 -0.55 8.53 9.08 1pwkA3 ASN 10 HA 0.03 0.17 0.74 -0.75 4.76 4.94 1pwkA3 ASN 10 HB2 0.03 0.12 -0.14 -0.04 2.88 2.85 1pwkA3 ASN 10 HB3 0.06 -0.06 -0.02 -0.04 2.79 2.74 1pwkA3 ASN 10 HD21 0.03 0.05 0.03 -0.04 7.03 7.09 1pwkA3 ASN 10 HD22 0.03 0.01 0.01 -0.04 7.74 7.76 1pwkA3 ALA 11 H -0.06 0.33 0.23 -0.55 8.40 8.35 1pwkA3 ALA 11 HA -0.28 0.13 0.76 -0.75 4.34 4.20 1pwkA3 ALA 11 HB3 -0.04 0.00 -0.01 -0.04 1.41 1.33 1pwkA3 ASP 12 H -0.31 0.44 0.15 -0.55 8.40 8.15 1pwkA3 ASP 12 HA -0.08 0.18 0.71 -0.75 4.63 4.68 1pwkA3 ASP 12 HB2 -0.25 0.06 -0.17 -0.04 2.71 2.31 1pwkA3 ASP 12 HB3 -0.40 -0.15 0.09 -0.04 2.70 2.20 1pwkA3 MET 13 H -0.01 0.27 0.12 -0.55 8.47 8.30 1pwkA3 MET 13 HA 0.15 0.25 0.53 -0.75 4.52 4.69 1pwkA3 MET 13 HB2 0.02 -0.12 0.21 -0.04 2.15 2.22 1pwkA3 MET 13 HB3 0.18 0.26 0.06 -0.04 2.03 2.48 1pwkA3 MET 13 HG2 -0.01 -0.02 -0.15 -0.04 2.63 2.41 1pwkA3 MET 13 HG3 -0.01 -0.34 -0.10 -0.04 2.56 2.07 1pwkA3 MET 13 HE3 -0.08 -0.05 -0.16 -0.04 2.10 1.77 1pwkA3 SER 14 H -0.01 0.24 0.18 -0.55 8.46 8.33 1pwkA3 SER 14 HA 0.01 0.18 0.41 -0.75 4.49 4.33 1pwkA3 SER 14 HB2 -0.01 -0.13 0.13 -0.04 3.95 3.90 1pwkA3 SER 14 HB3 0.00 0.08 0.14 -0.04 3.93 4.11 1pwkA3 GLU 15 H -0.01 -0.01 -0.55 -0.55 8.60 7.48 1pwkA3 GLU 15 HA -0.02 -0.04 0.28 -0.75 4.29 3.75 1pwkA3 GLU 15 HB2 -0.00 0.30 0.43 -0.04 2.09 2.78 1pwkA3 GLU 15 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 1pwkA3 GLU 15 HG2 -0.01 -0.10 -0.07 -0.04 2.34 2.13 1pwkA3 GLU 15 HG3 -0.00 0.15 -0.56 -0.04 2.34 1.88 1pwkA3 ASP 16 H -0.01 0.15 -0.59 -0.55 8.40 7.41 1pwkA3 ASP 16 HA 0.01 0.16 0.35 -0.75 4.63 4.39 1pwkA3 ASP 16 HB2 0.02 -0.02 0.01 -0.04 2.71 2.68 1pwkA3 ASP 16 HB3 0.04 0.07 0.04 -0.04 2.70 2.82 1pwkA3 MET 17 H -0.06 -0.02 -0.43 -0.55 8.47 7.41 1pwkA3 MET 17 HA -0.08 0.19 0.58 -0.75 4.52 4.45 1pwkA3 MET 17 HB2 -0.27 -0.07 -0.03 -0.04 2.15 1.74 1pwkA3 MET 17 HB3 -0.79 0.06 -0.11 -0.04 2.03 1.15 1pwkA3 MET 17 HG2 -0.70 0.10 -0.08 -0.04 2.63 1.91 1pwkA3 MET 17 HG3 -0.98 0.07 -0.07 -0.04 2.56 1.54 1pwkA3 MET 17 HE3 0.16 0.05 -0.38 -0.04 2.10 1.89 1pwkA3 GLN 18 H -0.06 0.03 -0.26 -0.55 8.47 7.64 1pwkA3 GLN 18 HA 0.02 0.05 0.34 -0.75 4.36 4.02 1pwkA3 GLN 18 HB2 -0.01 0.20 0.09 -0.04 2.15 2.40 1pwkA3 GLN 18 HB3 0.01 0.03 0.06 -0.04 2.02 2.09 1pwkA3 GLN 18 HG2 0.02 0.01 0.01 -0.04 2.40 2.41 1pwkA3 GLN 18 HG3 -0.03 -0.19 0.04 -0.04 2.39 2.17 1pwkA3 GLN 18 HE21 0.00 0.06 -0.03 -0.04 6.97 6.96 1pwkA3 GLN 18 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1pwkA3 GLN 19 H -0.01 0.21 -0.73 -0.55 8.47 7.39 1pwkA3 GLN 19 HA -0.03 0.13 0.56 -0.75 4.36 4.27 1pwkA3 GLN 19 HB2 0.01 0.16 0.13 -0.04 2.15 2.41 1pwkA3 GLN 19 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.99 1pwkA3 GLN 19 HG2 -0.01 -0.00 -0.04 -0.04 2.40 2.30 1pwkA3 GLN 19 HG3 -0.01 0.21 -0.03 -0.04 2.39 2.52 1pwkA3 GLN 19 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1pwkA3 GLN 19 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.63 1pwkA3 ASP 20 H 0.04 0.48 0.03 -0.55 8.40 8.40 1pwkA3 ASP 20 HA 0.01 0.07 0.44 -0.75 4.63 4.39 1pwkA3 ASP 20 HB2 0.26 0.00 0.13 -0.04 2.71 3.06 1pwkA3 ASP 20 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 1pwkA3 ALA 21 H 0.06 0.36 -0.65 -0.55 8.40 7.62 1pwkA3 ALA 21 HA 0.14 0.07 0.47 -0.75 4.34 4.26 1pwkA3 ALA 21 HB3 0.16 -0.03 -0.03 -0.04 1.41 1.48 1pwkA3 VAL 22 H -0.08 0.44 -0.20 -0.55 8.24 7.85 1pwkA3 VAL 22 HA -0.34 0.03 0.35 -0.75 4.13 3.41 1pwkA3 VAL 22 HB -0.11 0.11 0.14 -0.04 2.12 2.22 1pwkA3 VAL 22 HG13 -0.15 -0.01 -0.01 -0.04 0.97 0.75 1pwkA3 VAL 22 HG23 -0.25 -0.03 0.10 -0.04 0.95 0.73 1pwkA3 ASP 23 H -0.04 0.33 -0.53 -0.55 8.40 7.61 1pwkA3 ASP 23 HA -0.03 0.12 0.67 -0.75 4.63 4.64 1pwkA3 ASP 23 HB2 -0.02 0.03 0.11 -0.04 2.71 2.78 1pwkA3 ASP 23 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 1pwkA3 CYS 24 H -0.04 0.60 -0.13 -0.55 8.50 8.37 1pwkA3 CYS 24 HA -0.01 0.02 0.42 -0.75 4.58 4.26 1pwkA3 CYS 24 HB2 -0.13 0.07 0.23 -0.04 2.97 3.09 1pwkA3 CYS 24 HB3 -0.24 -0.09 0.07 -0.04 2.97 2.67 1pwkA3 ALA 25 H -0.01 0.19 -0.89 -0.55 8.40 7.14 1pwkA3 ALA 25 HA 0.07 0.05 0.55 -0.75 4.34 4.26 1pwkA3 ALA 25 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 1pwkA3 THR 26 H -0.01 0.31 -0.20 -0.55 8.28 7.84 1pwkA3 THR 26 HA 0.01 0.08 0.49 -0.75 4.39 4.21 1pwkA3 THR 26 HB -0.01 0.02 0.24 -0.04 4.32 4.53 1pwkA3 THR 26 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 1pwkA3 GLN 27 H 0.03 0.80 -0.00 -0.55 8.47 8.75 1pwkA3 GLN 27 HA 0.05 0.10 0.50 -0.75 4.36 4.25 1pwkA3 GLN 27 HB2 0.09 0.07 0.08 -0.04 2.15 2.34 1pwkA3 GLN 27 HB3 0.10 -0.01 -0.02 -0.04 2.02 2.05 1pwkA3 GLN 27 HG2 0.04 -0.01 -0.03 -0.04 2.40 2.36 1pwkA3 GLN 27 HG3 0.04 -0.00 0.00 -0.04 2.39 2.39 1pwkA3 GLN 27 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 1pwkA3 GLN 27 HE22 -0.00 -0.08 0.06 -0.04 7.69 7.63 1pwkA3 ALA 28 H 0.09 0.26 -0.57 -0.55 8.40 7.63 1pwkA3 ALA 28 HA 0.14 0.04 0.37 -0.75 4.34 4.13 1pwkA3 ALA 28 HB3 0.06 -0.03 0.13 -0.04 1.41 1.53 1pwkA3 MET 29 H 0.07 0.21 -0.81 -0.55 8.47 7.39 1pwkA3 MET 29 HA 0.07 -0.00 0.41 -0.75 4.52 4.24 1pwkA3 MET 29 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 1pwkA3 MET 29 HB3 0.04 0.13 0.16 -0.04 2.03 2.31 1pwkA3 MET 29 HG2 0.03 0.05 -0.17 -0.04 2.63 2.51 1pwkA3 MET 29 HG3 0.04 -0.06 0.04 -0.04 2.56 2.54 1pwkA3 MET 29 HE3 0.05 -0.03 -0.06 -0.04 2.10 2.02 1pwkA3 GLU 30 H 0.05 0.21 -0.23 -0.55 8.60 8.09 1pwkA3 GLU 30 HA 0.01 0.15 0.70 -0.75 4.29 4.39 1pwkA3 GLU 30 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1pwkA3 GLU 30 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 1pwkA3 GLU 30 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.16 1pwkA3 GLU 30 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 1pwkA3 LYS 31 H 0.08 0.52 -0.04 -0.55 8.42 8.43 1pwkA3 LYS 31 HA -0.12 0.11 0.68 -0.75 4.32 4.24 1pwkA3 LYS 31 HB2 0.23 0.02 0.03 -0.04 1.87 2.11 1pwkA3 LYS 31 HB3 -0.23 -0.08 0.03 -0.04 1.79 1.46 1pwkA3 LYS 31 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1pwkA3 LYS 31 HG3 0.03 0.04 0.05 -0.04 1.46 1.53 1pwkA3 LYS 31 HD2 0.10 -0.05 -0.12 -0.04 1.69 1.58 1pwkA3 LYS 31 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.59 1pwkA3 LYS 31 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1pwkA3 LYS 31 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1pwkA3 TYR 32 H 0.18 0.18 -0.44 -0.55 8.29 7.66 1pwkA3 TYR 32 HA -0.07 0.16 0.76 -0.75 4.56 4.66 1pwkA3 TYR 32 HB2 -0.05 0.27 0.16 -0.04 3.06 3.40 1pwkA3 TYR 32 HB3 -0.06 -0.43 0.18 -0.04 2.98 2.64 1pwkA3 TYR 32 HD2 -0.16 -0.10 -0.10 -0.04 7.15 6.75 1pwkA3 TYR 32 HE2 -0.44 0.00 -0.08 -0.04 6.85 6.29 1pwkA3 ASN 33 H 0.17 -0.20 0.20 -0.55 8.53 8.16 1pwkA3 ASN 33 HA 0.06 0.03 0.32 -0.75 4.76 4.42 1pwkA3 ASN 33 HB2 0.03 0.03 -0.10 -0.04 2.88 2.80 1pwkA3 ASN 33 HB3 0.03 -0.07 0.13 -0.04 2.79 2.84 1pwkA3 ASN 33 HD21 0.02 0.06 0.12 -0.04 7.03 7.19 1pwkA3 ASN 33 HD22 0.02 -0.13 0.08 -0.04 7.74 7.66 1pwkA3 ILE 34 H 0.09 0.06 0.15 -0.55 8.25 8.00 1pwkA3 ILE 34 HA 0.04 0.22 0.39 -0.75 4.18 4.07 1pwkA3 ILE 34 HB 0.07 -0.48 0.11 -0.04 1.89 1.55 1pwkA3 ILE 34 HG12 0.04 0.15 0.09 -0.04 1.49 1.73 1pwkA3 ILE 34 HG13 0.14 -0.11 0.15 -0.04 1.21 1.35 1pwkA3 ILE 34 HG23 0.03 0.07 0.10 -0.04 0.93 1.09 1pwkA3 ILE 34 HD13 0.06 0.05 0.04 -0.04 0.88 0.98 1pwkA3 GLU 35 H 0.05 -0.07 -0.50 -0.55 8.60 7.53 1pwkA3 GLU 35 HA 0.03 0.04 0.28 -0.75 4.29 3.88 1pwkA3 GLU 35 HB2 0.03 0.24 0.51 -0.04 2.09 2.83 1pwkA3 GLU 35 HB3 0.03 -0.01 0.12 -0.04 1.99 2.08 1pwkA3 GLU 35 HG2 0.03 -0.06 -0.05 -0.04 2.34 2.22 1pwkA3 GLU 35 HG3 0.03 0.21 -0.51 -0.04 2.34 2.03 1pwkA3 LYS 36 H 0.03 0.24 -0.78 -0.55 8.42 7.36 1pwkA3 LYS 36 HA 0.01 0.24 0.73 -0.75 4.32 4.55 1pwkA3 LYS 36 HB2 0.03 0.00 0.02 -0.04 1.87 1.88 1pwkA3 LYS 36 HB3 0.02 0.06 0.07 -0.04 1.79 1.90 1pwkA3 LYS 36 HG2 0.03 0.04 -0.01 -0.04 1.46 1.47 1pwkA3 LYS 36 HG3 0.03 0.08 -0.01 -0.04 1.46 1.52 1pwkA3 LYS 36 HD2 0.03 0.04 0.02 -0.04 1.69 1.73 1pwkA3 LYS 36 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1pwkA3 LYS 36 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1pwkA3 LYS 36 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1pwkA3 ASP 37 H 0.04 -0.04 -0.06 -0.55 8.40 7.79 1pwkA3 ASP 37 HA 0.02 0.27 0.68 -0.75 4.63 4.84 1pwkA3 ASP 37 HB2 0.17 -0.15 0.11 -0.04 2.71 2.80 1pwkA3 ASP 37 HB3 0.17 0.13 0.04 -0.04 2.70 3.00 1pwkA3 ILE 38 H 0.00 -0.08 -0.29 -0.55 8.25 7.34 1pwkA3 ILE 38 HA -0.09 0.20 0.40 -0.75 4.18 3.93 1pwkA3 ILE 38 HB 0.00 0.11 -0.07 -0.04 1.89 1.89 1pwkA3 ILE 38 HG12 0.04 -0.48 -0.00 -0.04 1.49 1.01 1pwkA3 ILE 38 HG13 0.04 0.18 -0.06 -0.04 1.21 1.34 1pwkA3 ILE 38 HG23 0.02 0.04 -0.15 -0.04 0.93 0.80 1pwkA3 ILE 38 HD13 0.04 0.03 -0.13 -0.04 0.88 0.79 1pwkA3 ALA 39 H -0.02 0.08 -0.55 -0.55 8.40 7.37 1pwkA3 ALA 39 HA -0.04 0.08 0.39 -0.75 4.34 4.01 1pwkA3 ALA 39 HB3 -0.04 0.05 0.01 -0.04 1.41 1.39 1pwkA3 ALA 40 H -0.02 0.05 -0.48 -0.55 8.40 7.40 1pwkA3 ALA 40 HA -0.03 0.15 0.60 -0.75 4.34 4.30 1pwkA3 ALA 40 HB3 0.00 0.02 0.16 -0.04 1.41 1.56 1pwkA3 TYR 41 H -0.03 0.24 -0.45 -0.55 8.29 7.50 1pwkA3 TYR 41 HA -0.18 0.15 0.65 -0.75 4.56 4.42 1pwkA3 TYR 41 HB2 -0.57 0.01 0.09 -0.04 3.06 2.54 1pwkA3 TYR 41 HB3 -0.45 -0.02 0.13 -0.04 2.98 2.60 1pwkA3 TYR 41 HD2 -0.27 0.03 -0.02 -0.04 7.15 6.85 1pwkA3 TYR 41 HE2 -0.07 0.00 -0.05 -0.04 6.85 6.70 1pwkA3 ILE 42 H -0.11 0.27 -0.28 -0.55 8.25 7.58 1pwkA3 ILE 42 HA -0.50 0.15 0.60 -0.75 4.18 3.68 1pwkA3 ILE 42 HB -0.07 0.16 0.12 -0.04 1.89 2.07 1pwkA3 ILE 42 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 1pwkA3 ILE 42 HG13 -0.16 -0.04 -0.07 -0.04 1.21 0.89 1pwkA3 ILE 42 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 1pwkA3 ILE 42 HD13 -0.02 -0.04 -0.02 -0.04 0.88 0.76 1pwkA3 LYS 43 H -0.09 0.31 -0.30 -0.55 8.42 7.78 1pwkA3 LYS 43 HA 0.06 -0.01 0.53 -0.75 4.32 4.14 1pwkA3 LYS 43 HB2 0.04 0.13 -0.03 -0.04 1.87 1.97 1pwkA3 LYS 43 HB3 0.00 0.13 0.16 -0.04 1.79 2.04 1pwkA3 LYS 43 HG2 -0.04 -0.19 0.27 -0.04 1.46 1.46 1pwkA3 LYS 43 HG3 -0.03 -0.01 -0.17 -0.04 1.46 1.21 1pwkA3 LYS 43 HD2 -0.04 0.14 -0.16 -0.04 1.69 1.60 1pwkA3 LYS 43 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.51 1pwkA3 LYS 43 HE2 -0.13 -0.03 0.06 -0.04 2.99 2.85 1pwkA3 LYS 43 HE3 -0.11 -0.00 0.13 -0.04 2.99 2.97 1pwkA3 LYS 44 H -0.11 0.18 -0.52 -0.55 8.42 7.42 1pwkA3 LYS 44 HA -0.02 0.07 0.47 -0.75 4.32 4.08 1pwkA3 LYS 44 HB2 -0.03 0.06 0.17 -0.04 1.87 2.03 1pwkA3 LYS 44 HB3 -0.08 0.05 0.17 -0.04 1.79 1.89 1pwkA3 LYS 44 HG2 -0.04 -0.01 -0.12 -0.04 1.46 1.25 1pwkA3 LYS 44 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.43 1pwkA3 LYS 44 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1pwkA3 LYS 44 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 1pwkA3 LYS 44 HE2 0.03 0.00 -0.02 -0.04 2.99 2.95 1pwkA3 LYS 44 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1pwkA3 GLU 45 H -0.38 0.10 -0.71 -0.55 8.60 7.07 1pwkA3 GLU 45 HA -0.36 0.08 0.39 -0.75 4.29 3.64 1pwkA3 GLU 45 HB2 -0.89 0.24 0.20 -0.04 2.09 1.60 1pwkA3 GLU 45 HB3 -0.96 -0.02 0.16 -0.04 1.99 1.14 1pwkA3 GLU 45 HG2 -0.79 -0.04 -0.01 -0.04 2.34 1.46 1pwkA3 GLU 45 HG3 -1.06 -0.03 -0.26 -0.04 2.34 0.94 1pwkA3 PHE 46 H -0.54 0.36 -0.29 -0.55 8.34 7.32 1pwkA3 PHE 46 HA -1.37 0.13 0.54 -0.75 4.62 3.17 1pwkA3 PHE 46 HB2 -1.25 0.03 0.09 -0.04 3.15 1.98 1pwkA3 PHE 46 HB3 -1.23 -0.01 -0.07 -0.04 3.06 1.71 1pwkA3 PHE 46 HD2 -1.17 0.08 -0.02 -0.04 7.28 6.12 1pwkA3 PHE 46 HE2 -0.38 -0.03 -0.08 -0.04 7.38 6.84 1pwkA3 PHE 46 HZ -0.30 -0.05 -0.25 -0.04 7.32 6.68 1pwkA3 ASP 47 H 0.16 0.55 -0.08 -0.55 8.40 8.49 1pwkA3 ASP 47 HA 0.41 -0.06 0.29 -0.75 4.63 4.51 1pwkA3 ASP 47 HB2 0.26 -0.27 0.26 -0.04 2.71 2.92 1pwkA3 ASP 47 HB3 0.10 0.13 0.18 -0.04 2.70 3.07 1pwkA3 LYS 48 H 0.07 0.16 -0.97 -0.55 8.42 7.12 1pwkA3 LYS 48 HA 0.07 -0.01 0.34 -0.75 4.32 3.97 1pwkA3 LYS 48 HB2 -0.00 0.24 0.16 -0.04 1.87 2.23 1pwkA3 LYS 48 HB3 0.13 0.12 0.02 -0.04 1.79 2.02 1pwkA3 LYS 48 HG2 0.05 -0.04 -0.04 -0.04 1.46 1.40 1pwkA3 LYS 48 HG3 0.06 -0.02 -0.10 -0.04 1.46 1.36 1pwkA3 LYS 48 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1pwkA3 LYS 48 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1pwkA3 LYS 48 HE2 0.03 0.06 0.06 -0.04 2.99 3.09 1pwkA3 LYS 48 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 1pwkA3 LYS 49 H 0.40 0.21 -0.28 -0.55 8.42 8.19 1pwkA3 LYS 49 HA 0.11 0.07 0.29 -0.75 4.32 4.04 1pwkA3 LYS 49 HB2 0.05 0.30 0.05 -0.04 1.87 2.23 1pwkA3 LYS 49 HB3 0.02 -0.05 -0.10 -0.04 1.79 1.61 1pwkA3 LYS 49 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1pwkA3 LYS 49 HG3 -0.03 -0.03 0.19 -0.04 1.46 1.54 1pwkA3 LYS 49 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 1pwkA3 LYS 49 HD3 0.03 0.05 0.12 -0.04 1.68 1.84 1pwkA3 LYS 49 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1pwkA3 LYS 49 HE3 0.00 -0.02 0.04 -0.04 2.99 2.96 1pwkA3 TYR 50 H 0.50 0.31 0.17 -0.55 8.29 8.72 1pwkA3 TYR 50 HA 0.13 0.18 0.88 -0.75 4.56 5.00 1pwkA3 TYR 50 HB2 0.47 0.09 0.05 -0.04 3.06 3.62 1pwkA3 TYR 50 HB3 0.30 -0.08 0.03 -0.04 2.98 3.19 1pwkA3 TYR 50 HD2 0.14 -0.11 0.01 -0.04 7.15 7.15 1pwkA3 TYR 50 HE2 0.04 0.01 -0.02 -0.04 6.85 6.83 1pwkA3 ASN 51 H 0.33 -0.02 -0.04 -0.55 8.53 8.26 1pwkA3 ASN 51 HA 0.09 0.06 0.25 -0.75 4.76 4.40 1pwkA3 ASN 51 HB2 -0.00 0.03 0.11 -0.04 2.88 2.97 1pwkA3 ASN 51 HB3 0.09 0.17 0.48 -0.04 2.79 3.49 1pwkA3 ASN 51 HD21 0.19 -0.13 -0.08 -0.04 7.03 6.97 1pwkA3 ASN 51 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1pwkA3 PRO 52 HA 0.04 -0.13 0.45 -0.51 4.44 4.28 1pwkA3 PRO 52 HB2 0.00 0.01 0.05 -0.04 2.28 2.31 1pwkA3 PRO 52 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 1pwkA3 PRO 52 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1pwkA3 PRO 52 HG3 0.08 0.38 0.18 -0.04 2.03 2.63 1pwkA3 PRO 52 HD2 0.06 0.13 0.14 -0.04 3.68 3.96 1pwkA3 PRO 52 HD3 0.14 -0.04 0.13 -0.04 3.65 3.83 1pwkA3 THR 53 H -0.14 0.11 0.19 -0.55 8.28 7.89 1pwkA3 THR 53 HA -0.03 -0.03 0.47 -0.75 4.39 4.05 1pwkA3 THR 53 HB -0.11 0.03 0.01 -0.04 4.32 4.21 1pwkA3 THR 53 HG23 -0.09 -0.01 0.08 -0.04 1.22 1.16 1pwkA3 TRP 54 H 0.19 0.14 0.19 -0.55 7.97 7.94 1pwkA3 TRP 54 HA -0.01 0.29 0.92 -0.75 4.62 5.06 1pwkA3 TRP 54 HB2 -0.02 0.02 0.21 -0.04 3.23 3.40 1pwkA3 TRP 54 HB3 -0.04 -0.11 0.06 -0.04 3.23 3.10 1pwkA3 TRP 54 HD1 0.05 -0.03 -0.20 -0.04 7.22 6.99 1pwkA3 TRP 54 HE1 0.10 0.03 -0.41 -0.04 10.20 9.88 1pwkA3 TRP 54 HE3 -0.04 -0.11 -0.43 -0.04 7.59 6.97 1pwkA3 TRP 54 HZ2 -0.08 0.04 -0.14 -0.04 7.44 7.22 1pwkA3 TRP 54 HZ3 -0.00 0.05 -0.20 -0.04 7.13 6.94 1pwkA3 TRP 54 HH2 -0.10 -0.06 -0.12 -0.04 7.19 6.87 1pwkA3 HIS 55 H -0.01 0.64 0.35 -0.55 8.41 8.85 1pwkA3 HIS 55 HA -0.11 0.23 0.93 -0.75 4.63 4.92 1pwkA3 HIS 55 HB2 -1.39 0.00 0.18 -0.04 3.26 2.01 1pwkA3 HIS 55 HB3 -0.25 -0.00 0.20 -0.04 3.20 3.10 1pwkA3 HIS 55 HD2 -0.07 -0.01 -0.01 -0.04 6.97 6.84 1pwkA3 HIS 55 HE1 -0.14 0.01 -0.08 -0.04 7.75 7.50 1pwkA3 CYS 56 H 0.08 0.02 -0.09 -0.55 8.50 7.96 1pwkA3 CYS 56 HA 0.08 0.18 0.67 -0.75 4.58 4.75 1pwkA3 CYS 56 HB2 0.04 -0.08 0.03 -0.04 2.97 2.93 1pwkA3 CYS 56 HB3 -0.00 0.10 0.14 -0.04 2.97 3.16 1pwkA3 ILE 57 H -0.07 0.58 0.46 -0.55 8.25 8.67 1pwkA3 ILE 57 HA -0.13 0.17 0.97 -0.75 4.18 4.44 1pwkA3 ILE 57 HB -0.60 -0.03 0.12 -0.04 1.89 1.34 1pwkA3 ILE 57 HG12 -0.02 0.05 -0.14 -0.04 1.49 1.35 1pwkA3 ILE 57 HG13 0.14 0.21 0.14 -0.04 1.21 1.66 1pwkA3 ILE 57 HG23 -0.49 0.00 0.07 -0.04 0.93 0.46 1pwkA3 ILE 57 HD13 -0.02 -0.04 0.03 -0.04 0.88 0.81 1pwkA3 VAL 58 H -0.18 0.26 0.19 -0.55 8.24 7.95 1pwkA3 VAL 58 HA -0.19 0.14 0.85 -0.75 4.13 4.18 1pwkA3 VAL 58 HB -0.02 0.06 0.11 -0.04 2.12 2.23 1pwkA3 VAL 58 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1pwkA3 VAL 58 HG23 -0.07 0.06 -0.39 -0.04 0.95 0.51 1pwkA3 GLY 59 H -0.01 0.38 0.03 -0.55 8.43 8.28 1pwkA3 GLY 59 HA2 0.12 0.05 0.44 -0.51 4.01 4.11 1pwkA3 GLY 59 HA3 0.45 0.06 0.37 -0.51 4.01 4.37 1pwkA3 ARG 60 H 0.05 0.18 0.12 -0.55 8.46 8.26 1pwkA3 ARG 60 HA 0.02 0.10 0.59 -0.75 4.34 4.30 1pwkA3 ARG 60 HB2 0.02 -0.18 0.19 -0.04 1.90 1.89 1pwkA3 ARG 60 HB3 0.05 0.18 0.10 -0.04 1.80 2.09 1pwkA3 ARG 60 HG2 0.06 0.02 -0.62 -0.04 1.67 1.08 1pwkA3 ARG 60 HG3 0.04 -0.10 0.04 -0.04 1.67 1.61 1pwkA3 ARG 60 HD2 0.05 0.04 -0.02 -0.04 3.22 3.25 1pwkA3 ARG 60 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 1pwkA3 SER 61 H -0.02 0.12 -0.04 -0.55 8.46 7.98 1pwkA3 SER 61 HA -0.07 0.17 0.70 -0.75 4.49 4.54 1pwkA3 SER 61 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 1pwkA3 SER 61 HB3 0.03 0.07 -0.12 -0.04 3.93 3.88 1pwkA3 GLY 62 H -0.36 0.12 -0.29 -0.55 8.43 7.35 1pwkA3 GLY 62 HA2 -0.16 0.15 0.48 -0.51 4.01 3.97 1pwkA3 GLY 62 HA3 -0.42 0.01 0.27 -0.51 4.01 3.36 1pwkA3 ASN 63 H -1.12 0.03 -0.08 -0.55 8.53 6.82 1pwkA3 ASN 63 HA -0.19 0.03 0.21 -0.75 4.76 4.05 1pwkA3 ASN 63 HB2 0.13 -0.02 0.15 -0.04 2.88 3.10 1pwkA3 ASN 63 HB3 -0.05 0.36 0.27 -0.04 2.79 3.33 1pwkA3 ASN 63 HD21 0.04 -0.00 -0.06 -0.04 7.03 6.96 1pwkA3 ASN 63 HD22 0.03 0.04 -0.03 -0.04 7.74 7.74 1pwkA3 PHE 64 H -0.44 0.12 -0.03 -0.55 8.34 7.44 1pwkA3 PHE 64 HA -0.24 0.13 0.42 -0.75 4.62 4.18 1pwkA3 PHE 64 HB2 -0.01 0.03 0.16 -0.04 3.15 3.30 1pwkA3 PHE 64 HB3 0.06 0.20 -0.02 -0.04 3.06 3.26 1pwkA3 PHE 64 HD2 0.04 0.09 -0.21 -0.04 7.28 7.16 1pwkA3 PHE 64 HE2 -0.04 0.22 -0.08 -0.04 7.38 7.43 1pwkA3 PHE 64 HZ -0.03 0.00 -0.28 -0.04 7.32 6.97 1pwkA3 GLY 65 H -0.33 0.07 0.04 -0.55 8.43 7.67 1pwkA3 GLY 65 HA2 0.07 0.25 0.83 -0.51 4.01 4.65 1pwkA3 GLY 65 HA3 -0.07 0.12 0.25 -0.51 4.01 3.80 1pwkA3 SER 66 H -0.63 -0.02 -0.01 -0.55 8.46 7.25 1pwkA3 SER 66 HA -0.16 0.27 0.84 -0.75 4.49 4.68 1pwkA3 SER 66 HB2 -0.22 0.00 0.02 -0.04 3.95 3.72 1pwkA3 SER 66 HB3 -0.06 0.07 0.16 -0.04 3.93 4.05 1pwkA3 TYR 67 H -0.29 -0.04 -0.17 -0.55 8.29 7.24 1pwkA3 TYR 67 HA -0.05 0.04 0.27 -0.75 4.56 4.06 1pwkA3 TYR 67 HB2 -0.03 0.02 0.18 -0.04 3.06 3.19 1pwkA3 TYR 67 HB3 -0.03 0.30 0.26 -0.04 2.98 3.46 1pwkA3 TYR 67 HD2 -0.03 0.10 -0.27 -0.04 7.15 6.92 1pwkA3 TYR 67 HE2 0.01 0.10 -0.08 -0.04 6.85 6.84 1pwkA3 VAL 68 H -0.12 0.04 -0.05 -0.55 8.24 7.56 1pwkA3 VAL 68 HA -0.07 0.28 0.61 -0.75 4.13 4.20 1pwkA3 VAL 68 HB -0.28 -0.02 -0.09 -0.04 2.12 1.69 1pwkA3 VAL 68 HG13 -1.32 0.03 0.01 -0.04 0.97 -0.36 1pwkA3 VAL 68 HG23 -0.07 0.02 -0.27 -0.04 0.95 0.59 1pwkA3 THR 69 H -0.14 -0.03 -0.29 -0.55 8.28 7.26 1pwkA3 THR 69 HA -0.71 0.10 0.44 -0.75 4.39 3.48 1pwkA3 THR 69 HB -0.21 -0.03 0.08 -0.04 4.32 4.12 1pwkA3 THR 69 HG23 -0.37 -0.01 -0.06 -0.04 1.22 0.73 1pwkA3 HIS 70 H -0.04 0.08 -0.07 -0.55 8.41 7.84 1pwkA3 HIS 70 HA -0.07 0.04 0.23 -0.75 4.63 4.08 1pwkA3 HIS 70 HB2 -0.04 0.04 0.11 -0.04 3.26 3.33 1pwkA3 HIS 70 HB3 -0.05 0.02 -0.10 -0.04 3.20 3.03 1pwkA3 HIS 70 HD2 -0.03 0.00 -0.09 -0.04 6.97 6.81 1pwkA3 HIS 70 HE1 0.16 0.02 -0.09 -0.04 7.75 7.80 1pwkA3 GLU 71 H -0.26 -0.20 -0.88 -0.55 8.60 6.71 1pwkA3 GLU 71 HA -0.16 -0.08 0.19 -0.75 4.29 3.48 1pwkA3 GLU 71 HB2 -0.08 0.34 0.45 -0.04 2.09 2.75 1pwkA3 GLU 71 HB3 -0.09 -0.01 0.16 -0.04 1.99 2.01 1pwkA3 GLU 71 HG2 -0.05 -0.14 -0.66 -0.04 2.34 1.45 1pwkA3 GLU 71 HG3 -0.04 0.04 -0.10 -0.04 2.34 2.20 1pwkA3 THR 72 H -0.44 0.04 -0.03 -0.55 8.28 7.30 1pwkA3 THR 72 HA -0.25 0.12 0.35 -0.75 4.39 3.86 1pwkA3 THR 72 HB -0.17 -0.19 -0.04 -0.04 4.32 3.88 1pwkA3 THR 72 HG23 0.15 0.06 -0.32 -0.04 1.22 1.07 1pwkA3 LYS 73 H -0.12 -0.07 -0.30 -0.55 8.42 7.38 1pwkA3 LYS 73 HA -0.18 -0.04 0.27 -0.75 4.32 3.62 1pwkA3 LYS 73 HB2 -0.19 0.35 0.45 -0.04 1.87 2.44 1pwkA3 LYS 73 HB3 -0.36 -0.09 0.11 -0.04 1.79 1.42 1pwkA3 LYS 73 HG2 -0.12 0.25 -0.64 -0.04 1.46 0.90 1pwkA3 LYS 73 HG3 -0.10 0.01 -0.07 -0.04 1.46 1.26 1pwkA3 LYS 73 HD2 -0.11 -0.17 -0.11 -0.04 1.69 1.27 1pwkA3 LYS 73 HD3 -0.08 0.03 -0.05 -0.04 1.68 1.54 1pwkA3 LYS 73 HE2 -0.07 0.03 -0.00 -0.04 2.99 2.90 1pwkA3 LYS 73 HE3 -0.16 -0.03 0.05 -0.04 2.99 2.81 1pwkA3 HIS 74 H 0.08 0.18 -0.88 -0.55 8.41 7.24 1pwkA3 HIS 74 HA 0.17 0.29 0.70 -0.75 4.63 5.03 1pwkA3 HIS 74 HB2 0.00 0.09 0.11 -0.04 3.26 3.42 1pwkA3 HIS 74 HB3 0.18 -0.14 0.08 -0.04 3.20 3.29 1pwkA3 HIS 74 HD2 -0.02 0.08 -0.06 -0.04 6.97 6.92 1pwkA3 HIS 74 HE1 0.04 -0.09 0.07 -0.04 7.75 7.73 1pwkA3 PHE 75 H 0.20 0.23 0.12 -0.55 8.34 8.34 1pwkA3 PHE 75 HA 0.35 0.25 1.00 -0.75 4.62 5.47 1pwkA3 PHE 75 HB2 0.19 0.01 0.05 -0.04 3.15 3.36 1pwkA3 PHE 75 HB3 0.19 0.01 -0.14 -0.04 3.06 3.07 1pwkA3 PHE 75 HD2 0.04 -0.01 -0.21 -0.04 7.28 7.06 1pwkA3 PHE 75 HE2 -0.00 0.05 -0.17 -0.04 7.38 7.22 1pwkA3 PHE 75 HZ -0.00 0.05 -0.15 -0.04 7.32 7.18 1pwkA3 ILE 76 H 0.36 0.38 0.20 -0.55 8.25 8.64 1pwkA3 ILE 76 HA -0.08 0.12 0.71 -0.75 4.18 4.18 1pwkA3 ILE 76 HB 0.01 0.00 0.01 -0.04 1.89 1.87 1pwkA3 ILE 76 HG12 0.17 -0.04 -0.07 -0.04 1.49 1.51 1pwkA3 ILE 76 HG13 0.14 0.02 -0.17 -0.04 1.21 1.16 1pwkA3 ILE 76 HG23 0.05 -0.05 -0.07 -0.04 0.93 0.82 1pwkA3 ILE 76 HD13 0.10 0.05 0.09 -0.04 0.88 1.08 1pwkA3 TYR 77 H 0.15 0.46 0.32 -0.55 8.29 8.67 1pwkA3 TYR 77 HA -0.13 0.30 0.95 -0.75 4.56 4.92 1pwkA3 TYR 77 HB2 0.07 0.00 -0.17 -0.04 3.06 2.92 1pwkA3 TYR 77 HB3 0.07 -0.11 0.19 -0.04 2.98 3.09 1pwkA3 TYR 77 HD2 0.01 -0.09 -0.24 -0.04 7.15 6.80 1pwkA3 TYR 77 HE2 -0.43 0.04 -0.07 -0.04 6.85 6.35 1pwkA3 PHE 78 H -0.64 0.66 0.30 -0.55 8.34 8.11 1pwkA3 PHE 78 HA 0.28 0.02 1.02 -0.75 4.62 5.19 1pwkA3 PHE 78 HB2 0.09 0.09 -0.09 -0.04 3.15 3.20 1pwkA3 PHE 78 HB3 0.07 -0.05 -0.10 -0.04 3.06 2.94 1pwkA3 PHE 78 HD2 0.01 0.03 -0.43 -0.04 7.28 6.85 1pwkA3 PHE 78 HE2 -0.02 -0.02 -0.19 -0.04 7.38 7.10 1pwkA3 PHE 78 HZ -0.03 0.05 -0.18 -0.04 7.32 7.12 1pwkA3 TYR 79 H 0.60 0.70 0.20 -0.55 8.29 9.25 1pwkA3 TYR 79 HA 0.13 0.20 0.84 -0.75 4.56 4.98 1pwkA3 TYR 79 HB2 0.14 0.15 0.24 -0.04 3.06 3.54 1pwkA3 TYR 79 HB3 0.11 -0.13 0.06 -0.04 2.98 2.98 1pwkA3 TYR 79 HD2 0.18 -0.05 -0.06 -0.04 7.15 7.18 1pwkA3 TYR 79 HE2 0.12 -0.02 -0.06 -0.04 6.85 6.85 1pwkA3 LEU 80 H 0.18 0.74 -0.03 -0.55 8.37 8.71 1pwkA3 LEU 80 HA 0.15 0.04 0.87 -0.75 4.35 4.66 1pwkA3 LEU 80 HB2 0.27 0.07 -0.23 -0.04 1.64 1.71 1pwkA3 LEU 80 HB3 0.13 -0.05 0.04 -0.04 1.64 1.72 1pwkA3 LEU 80 HG 0.08 0.04 -0.07 -0.04 1.64 1.65 1pwkA3 LEU 80 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1pwkA3 LEU 80 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 1pwkA3 GLY 81 H 0.12 0.02 0.06 -0.55 8.43 8.09 1pwkA3 GLY 81 HA2 0.08 0.05 0.38 -0.51 4.01 4.00 1pwkA3 GLY 81 HA3 0.07 0.18 0.45 -0.51 4.01 4.20 1pwkA3 GLN 82 H 0.15 0.08 -0.05 -0.55 8.47 8.10 1pwkA3 GLN 82 HA 0.15 0.03 0.32 -0.75 4.36 4.11 1pwkA3 GLN 82 HB2 0.07 0.28 0.46 -0.04 2.15 2.92 1pwkA3 GLN 82 HB3 0.07 -0.06 0.11 -0.04 2.02 2.11 1pwkA3 GLN 82 HG2 0.06 -0.08 -0.61 -0.04 2.40 1.73 1pwkA3 GLN 82 HG3 0.05 0.03 -0.04 -0.04 2.39 2.39 1pwkA3 GLN 82 HE21 0.04 0.03 -0.01 -0.04 6.97 6.98 1pwkA3 GLN 82 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 1pwkA3 VAL 83 H 0.10 0.37 -1.03 -0.55 8.24 7.13 1pwkA3 VAL 83 HA 0.04 0.01 0.37 -0.75 4.13 3.80 1pwkA3 VAL 83 HB 0.06 -0.01 0.01 -0.04 2.12 2.14 1pwkA3 VAL 83 HG13 0.01 -0.04 -0.15 -0.04 0.97 0.75 1pwkA3 VAL 83 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 1pwkA3 ALA 84 H -0.05 0.01 -0.41 -0.55 8.40 7.41 1pwkA3 ALA 84 HA -0.43 0.08 0.88 -0.75 4.34 4.10 1pwkA3 ALA 84 HB3 -0.30 0.02 0.13 -0.04 1.41 1.22 1pwkA3 ILE 85 H -0.49 0.65 0.28 -0.55 8.25 8.13 1pwkA3 ILE 85 HA -0.44 0.20 0.93 -0.75 4.18 4.12 1pwkA3 ILE 85 HB -1.21 0.06 0.10 -0.04 1.89 0.80 1pwkA3 ILE 85 HG12 -0.19 0.12 0.07 -0.04 1.49 1.44 1pwkA3 ILE 85 HG13 -0.13 -0.12 -0.08 -0.04 1.21 0.84 1pwkA3 ILE 85 HG23 -0.64 -0.02 -0.18 -0.04 0.93 0.06 1pwkA3 ILE 85 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.83 1pwkA3 LEU 86 H -0.40 0.61 0.30 -0.55 8.37 8.33 1pwkA3 LEU 86 HA -0.29 0.20 1.05 -0.75 4.35 4.56 1pwkA3 LEU 86 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 1pwkA3 LEU 86 HB3 -0.37 0.05 -0.03 -0.04 1.64 1.25 1pwkA3 LEU 86 HG -0.15 -0.10 0.28 -0.04 1.64 1.63 1pwkA3 LEU 86 HD13 -0.15 -0.01 0.09 -0.04 0.93 0.81 1pwkA3 LEU 86 HD23 -0.76 0.02 -0.15 -0.04 0.89 -0.04 1pwkA3 LEU 87 H 0.01 0.34 0.08 -0.55 8.37 8.25 1pwkA3 LEU 87 HA 0.21 0.10 0.99 -0.75 4.35 4.89 1pwkA3 LEU 87 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.54 1pwkA3 LEU 87 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1pwkA3 LEU 87 HG 0.08 -0.03 -0.09 -0.04 1.64 1.56 1pwkA3 LEU 87 HD13 -0.28 0.01 -0.14 -0.04 0.93 0.48 1pwkA3 LEU 87 HD23 -0.50 0.00 -0.36 -0.04 0.89 -0.01 1pwkA3 PHE 88 H 0.33 0.21 0.10 -0.55 8.34 8.43 1pwkA3 PHE 88 HA 0.44 0.23 0.98 -0.75 4.62 5.51 1pwkA3 PHE 88 HB2 0.13 0.06 0.01 -0.04 3.15 3.31 1pwkA3 PHE 88 HB3 0.28 -0.09 -0.14 -0.04 3.06 3.08 1pwkA3 PHE 88 HD2 0.08 -0.06 -0.20 -0.04 7.28 7.06 1pwkA3 PHE 88 HE2 0.04 0.09 0.01 -0.04 7.38 7.48 1pwkA3 PHE 88 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 1pwkA3 LYS 89 H 0.06 0.53 0.22 -0.55 8.42 8.67 1pwkA3 LYS 89 HA -0.28 0.16 1.04 -0.75 4.32 4.48 1pwkA3 LYS 89 HB2 -2.00 -0.15 -0.18 -0.04 1.87 -0.50 1pwkA3 LYS 89 HB3 -1.42 0.04 0.13 -0.04 1.79 0.50 1pwkA3 LYS 89 HG2 -0.44 0.04 0.08 -0.04 1.46 1.10 1pwkA3 LYS 89 HG3 -1.04 0.03 -0.29 -0.04 1.46 0.12 1pwkA3 LYS 89 HD2 -0.33 -0.00 -0.17 -0.04 1.69 1.14 1pwkA3 LYS 89 HD3 -0.29 0.08 -0.11 -0.04 1.68 1.33 1pwkA3 LYS 89 HE2 -0.49 0.25 -0.06 -0.04 2.99 2.64 1pwkA3 LYS 89 HE3 -0.76 -0.12 -0.01 -0.04 2.99 2.06 1pwkA3 SER 90 H -0.17 0.17 0.11 -0.55 8.46 8.02 1pwkA3 SER 90 HA -0.11 0.39 0.89 -0.75 4.49 4.91 1pwkA3 SER 90 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1pwkA3 SER 90 HB3 -0.01 0.08 0.15 -0.04 3.93 4.10 1pwkA3 GLY 91 H -0.18 0.07 -0.58 -0.55 8.43 7.18 1pwkA3 GLY 91 HA2 -0.05 0.04 0.24 -0.51 4.01 3.74 1pwkA3 GLY 91 HA3 -0.11 0.14 0.22 -0.51 4.01 3.76