============================================================================= 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 -0.510 4.208 -11.070 -99.200 -91.000 TYR 41 0.840 1.303 -0.121 -9.784 -99.200 -91.000 PHE 46 1.000 -0.436 -6.961 -2.884 -99.200 -91.000 TYR 50 0.840 1.856 -10.820 -4.920 -99.200 -91.000 TRP 54 1.040 -3.882 -10.693 -3.127 -99.200 -91.000 TRP6 54 1.020 -2.947 -11.341 -1.064 -99.200 -91.000 HIS 55 0.900 -11.240 -8.011 -0.664 -99.200 -91.000 PHE 64 1.000 -10.150 1.860 5.862 -99.200 -91.000 TYR 67 0.840 -18.359 -2.910 4.061 -99.200 -91.000 HIS 70 0.900 -16.691 -8.062 3.665 -99.200 -91.000 HIS 74 0.900 -5.687 -14.791 4.177 -99.200 -91.000 PHE 75 1.000 -6.539 -8.474 9.193 -99.200 -91.000 TYR 77 0.840 -5.083 -0.089 9.014 -99.200 -91.000 PHE 78 1.000 1.210 -1.835 4.037 -99.200 -91.000 TYR 79 0.840 -1.922 6.361 10.353 -99.200 -91.000 PHE 88 1.000 -9.290 -7.101 2.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA1 MET 1 HA 0.01 -0.11 0.18 -0.75 4.52 3.85 1pwkA1 MET 1 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 1pwkA1 MET 1 HB3 0.01 -0.03 -0.03 -0.04 2.03 1.93 1pwkA1 MET 1 HG2 0.01 -0.01 0.02 -0.04 2.63 2.60 1pwkA1 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 1pwkA1 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.07 1pwkA1 SER 2 H 0.01 0.12 -0.06 -0.55 8.46 7.98 1pwkA1 SER 2 HA 0.01 0.15 0.61 -0.75 4.49 4.51 1pwkA1 SER 2 HB2 0.01 0.16 -0.16 -0.04 3.95 3.91 1pwkA1 SER 2 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 1pwkA1 ASP 3 H 0.02 0.23 -0.06 -0.55 8.40 8.04 1pwkA1 ASP 3 HA 0.03 0.11 0.68 -0.75 4.63 4.70 1pwkA1 ASP 3 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 1pwkA1 ASP 3 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 1pwkA1 ARG 4 H 0.03 0.39 -0.50 -0.55 8.46 7.83 1pwkA1 ARG 4 HA 0.04 0.02 0.31 -0.75 4.34 3.95 1pwkA1 ARG 4 HB2 0.03 0.02 0.06 -0.04 1.90 1.98 1pwkA1 ARG 4 HB3 0.03 0.24 0.09 -0.04 1.80 2.12 1pwkA1 ARG 4 HG2 0.02 -0.18 -0.44 -0.04 1.67 1.03 1pwkA1 ARG 4 HG3 0.03 0.07 0.01 -0.04 1.67 1.73 1pwkA1 ARG 4 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1pwkA1 ARG 4 HD3 0.02 0.02 -0.08 -0.04 3.22 3.13 1pwkA1 LYS 5 H 0.07 0.07 0.06 -0.55 8.42 8.07 1pwkA1 LYS 5 HA 0.04 0.15 0.37 -0.75 4.32 4.12 1pwkA1 LYS 5 HB2 0.15 -0.17 0.29 -0.04 1.87 2.10 1pwkA1 LYS 5 HB3 0.08 0.01 0.06 -0.04 1.79 1.91 1pwkA1 LYS 5 HG2 0.00 0.11 0.06 -0.04 1.46 1.59 1pwkA1 LYS 5 HG3 0.05 0.05 0.13 -0.04 1.46 1.65 1pwkA1 LYS 5 HD2 0.00 0.10 0.05 -0.04 1.69 1.80 1pwkA1 LYS 5 HD3 0.16 -0.11 0.13 -0.04 1.68 1.81 1pwkA1 LYS 5 HE2 -0.43 0.02 0.03 -0.04 2.99 2.57 1pwkA1 LYS 5 HE3 -0.00 -0.23 0.06 -0.04 2.99 2.77 1pwkA1 ALA 6 H 0.16 -0.24 0.08 -0.55 8.40 7.85 1pwkA1 ALA 6 HA 0.15 0.04 0.60 -0.75 4.34 4.37 1pwkA1 ALA 6 HB3 0.07 0.05 0.02 -0.04 1.41 1.52 1pwkA1 VAL 7 H 0.22 0.25 0.15 -0.55 8.24 8.31 1pwkA1 VAL 7 HA 0.08 0.22 0.89 -0.75 4.13 4.57 1pwkA1 VAL 7 HB -0.01 -0.11 -0.08 -0.04 2.12 1.89 1pwkA1 VAL 7 HG13 0.00 0.06 0.06 -0.04 0.97 1.04 1pwkA1 VAL 7 HG23 0.01 0.07 -0.33 -0.04 0.95 0.66 1pwkA1 ILE 8 H 0.03 0.20 0.19 -0.55 8.25 8.12 1pwkA1 ILE 8 HA 0.02 -0.05 0.92 -0.75 4.18 4.32 1pwkA1 ILE 8 HB -0.07 0.04 0.08 -0.04 1.89 1.90 1pwkA1 ILE 8 HG12 -0.19 -0.03 -0.04 -0.04 1.49 1.19 1pwkA1 ILE 8 HG13 0.02 0.01 0.02 -0.04 1.21 1.23 1pwkA1 ILE 8 HG23 -0.33 0.01 -0.10 -0.04 0.93 0.47 1pwkA1 ILE 8 HD13 -0.12 0.01 -0.00 -0.04 0.88 0.72 1pwkA1 LYS 9 H 0.11 0.42 0.34 -0.55 8.42 8.74 1pwkA1 LYS 9 HA 0.02 0.14 0.70 -0.75 4.32 4.42 1pwkA1 LYS 9 HB2 0.18 -0.03 -0.06 -0.04 1.87 1.93 1pwkA1 LYS 9 HB3 0.14 -0.00 0.15 -0.04 1.79 2.04 1pwkA1 LYS 9 HG2 -0.13 0.00 -0.22 -0.04 1.46 1.07 1pwkA1 LYS 9 HG3 -0.08 0.01 -0.03 -0.04 1.46 1.31 1pwkA1 LYS 9 HD2 -1.27 -0.01 -0.05 -0.04 1.69 0.32 1pwkA1 LYS 9 HD3 -0.36 -0.00 -0.06 -0.04 1.68 1.21 1pwkA1 LYS 9 HE2 0.01 0.02 -0.08 -0.04 2.99 2.89 1pwkA1 LYS 9 HE3 -0.39 -0.04 -0.06 -0.04 2.99 2.46 1pwkA1 ASN 10 H 0.08 0.33 0.34 -0.55 8.53 8.73 1pwkA1 ASN 10 HA -0.01 0.18 0.61 -0.75 4.76 4.80 1pwkA1 ASN 10 HB2 0.03 -0.03 0.08 -0.04 2.88 2.92 1pwkA1 ASN 10 HB3 -0.00 0.14 -0.17 -0.04 2.79 2.72 1pwkA1 ASN 10 HD21 0.16 0.00 -0.18 -0.04 7.03 6.97 1pwkA1 ASN 10 HD22 0.35 0.00 -0.16 -0.04 7.74 7.89 1pwkA1 ALA 11 H 0.01 0.28 0.12 -0.55 8.40 8.27 1pwkA1 ALA 11 HA 0.11 0.13 0.87 -0.75 4.34 4.69 1pwkA1 ALA 11 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1pwkA1 ASP 12 H -0.14 0.69 0.30 -0.55 8.40 8.70 1pwkA1 ASP 12 HA -0.08 0.25 0.90 -0.75 4.63 4.96 1pwkA1 ASP 12 HB2 -0.61 -0.11 0.20 -0.04 2.71 2.15 1pwkA1 ASP 12 HB3 -0.21 0.07 0.21 -0.04 2.70 2.73 1pwkA1 MET 13 H 0.02 0.11 -0.45 -0.55 8.47 7.60 1pwkA1 MET 13 HA 0.08 0.27 0.81 -0.75 4.52 4.93 1pwkA1 MET 13 HB2 0.10 -0.06 -0.09 -0.04 2.15 2.06 1pwkA1 MET 13 HB3 0.15 -0.14 0.07 -0.04 2.03 2.07 1pwkA1 MET 13 HG2 0.16 0.13 -0.44 -0.04 2.63 2.45 1pwkA1 MET 13 HG3 0.27 -0.03 -0.28 -0.04 2.56 2.48 1pwkA1 MET 13 HE3 0.41 -0.01 -0.08 -0.04 2.10 2.39 1pwkA1 SER 14 H 0.07 0.13 0.12 -0.55 8.46 8.24 1pwkA1 SER 14 HA 0.03 0.21 0.43 -0.75 4.49 4.40 1pwkA1 SER 14 HB2 0.06 -0.23 0.17 -0.04 3.95 3.91 1pwkA1 SER 14 HB3 0.03 0.09 0.08 -0.04 3.93 4.09 1pwkA1 GLU 15 H 0.06 -0.12 -0.08 -0.55 8.60 7.90 1pwkA1 GLU 15 HA 0.03 0.04 0.25 -0.75 4.29 3.86 1pwkA1 GLU 15 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1pwkA1 GLU 15 HB3 0.02 0.35 0.54 -0.04 1.99 2.87 1pwkA1 GLU 15 HG2 0.02 -0.04 -0.59 -0.04 2.34 1.69 1pwkA1 GLU 15 HG3 0.02 -0.06 -0.20 -0.04 2.34 2.05 1pwkA1 ASP 16 H 0.04 0.24 0.01 -0.55 8.40 8.14 1pwkA1 ASP 16 HA 0.02 0.17 0.42 -0.75 4.63 4.48 1pwkA1 ASP 16 HB2 0.04 0.00 0.06 -0.04 2.71 2.78 1pwkA1 ASP 16 HB3 0.02 0.09 0.11 -0.04 2.70 2.89 1pwkA1 MET 17 H 0.05 -0.14 -0.47 -0.55 8.47 7.35 1pwkA1 MET 17 HA -0.16 0.28 0.74 -0.75 4.52 4.62 1pwkA1 MET 17 HB2 0.11 -0.14 0.02 -0.04 2.15 2.10 1pwkA1 MET 17 HB3 0.02 0.07 -0.11 -0.04 2.03 1.97 1pwkA1 MET 17 HG2 0.25 0.09 -0.06 -0.04 2.63 2.86 1pwkA1 MET 17 HG3 -0.46 0.13 -0.06 -0.04 2.56 2.13 1pwkA1 MET 17 HE3 0.13 -0.06 0.07 -0.04 2.10 2.20 1pwkA1 GLN 18 H 0.07 0.02 -0.13 -0.55 8.47 7.88 1pwkA1 GLN 18 HA 0.18 0.07 0.35 -0.75 4.36 4.22 1pwkA1 GLN 18 HB2 -0.01 0.07 0.05 -0.04 2.15 2.22 1pwkA1 GLN 18 HB3 0.05 -0.06 0.04 -0.04 2.02 2.01 1pwkA1 GLN 18 HG2 0.04 -0.05 0.15 -0.04 2.40 2.50 1pwkA1 GLN 18 HG3 0.02 0.09 -0.11 -0.04 2.39 2.35 1pwkA1 GLN 18 HE21 0.01 0.11 -0.01 -0.04 6.97 7.04 1pwkA1 GLN 18 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1pwkA1 GLN 19 H 0.04 0.14 -0.71 -0.55 8.47 7.40 1pwkA1 GLN 19 HA 0.06 0.16 0.60 -0.75 4.36 4.42 1pwkA1 GLN 19 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 1pwkA1 GLN 19 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 1pwkA1 GLN 19 HG2 0.03 0.01 -0.04 -0.04 2.40 2.35 1pwkA1 GLN 19 HG3 0.03 0.16 -0.02 -0.04 2.39 2.52 1pwkA1 GLN 19 HE21 0.02 -0.03 -0.31 -0.04 6.97 6.61 1pwkA1 GLN 19 HE22 0.01 0.02 -0.13 -0.04 7.69 7.55 1pwkA1 ASP 20 H -0.01 0.34 -0.13 -0.55 8.40 8.05 1pwkA1 ASP 20 HA -0.02 0.07 0.47 -0.75 4.63 4.40 1pwkA1 ASP 20 HB2 -0.31 -0.00 0.18 -0.04 2.71 2.54 1pwkA1 ASP 20 HB3 -0.18 0.01 0.11 -0.04 2.70 2.60 1pwkA1 ALA 21 H 0.09 0.37 -0.54 -0.55 8.40 7.78 1pwkA1 ALA 21 HA 0.24 0.10 0.48 -0.75 4.34 4.40 1pwkA1 ALA 21 HB3 0.31 -0.03 -0.04 -0.04 1.41 1.61 1pwkA1 VAL 22 H 0.24 0.37 -0.28 -0.55 8.24 8.02 1pwkA1 VAL 22 HA 0.27 0.03 0.34 -0.75 4.13 4.02 1pwkA1 VAL 22 HB 0.13 0.10 0.14 -0.04 2.12 2.45 1pwkA1 VAL 22 HG13 0.14 -0.01 -0.02 -0.04 0.97 1.03 1pwkA1 VAL 22 HG23 0.27 -0.04 0.10 -0.04 0.95 1.24 1pwkA1 ASP 23 H 0.06 0.30 -0.58 -0.55 8.40 7.62 1pwkA1 ASP 23 HA 0.02 0.12 0.65 -0.75 4.63 4.66 1pwkA1 ASP 23 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 1pwkA1 ASP 23 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 1pwkA1 CYS 24 H 0.01 0.67 -0.05 -0.55 8.50 8.57 1pwkA1 CYS 24 HA -0.02 0.01 0.36 -0.75 4.58 4.17 1pwkA1 CYS 24 HB2 0.15 0.05 0.18 -0.04 2.97 3.31 1pwkA1 CYS 24 HB3 -0.00 -0.07 0.08 -0.04 2.97 2.94 1pwkA1 ALA 25 H -0.06 0.19 -1.03 -0.55 8.40 6.95 1pwkA1 ALA 25 HA -0.14 0.05 0.54 -0.75 4.34 4.04 1pwkA1 ALA 25 HB3 -0.32 -0.01 -0.02 -0.04 1.41 1.02 1pwkA1 THR 26 H -0.01 0.33 -0.15 -0.55 8.28 7.90 1pwkA1 THR 26 HA 0.01 0.07 0.50 -0.75 4.39 4.22 1pwkA1 THR 26 HB 0.02 -0.00 0.26 -0.04 4.32 4.56 1pwkA1 THR 26 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 1pwkA1 GLN 27 H 0.01 0.86 0.05 -0.55 8.47 8.85 1pwkA1 GLN 27 HA 0.01 0.08 0.48 -0.75 4.36 4.17 1pwkA1 GLN 27 HB2 0.04 0.10 0.04 -0.04 2.15 2.29 1pwkA1 GLN 27 HB3 0.09 -0.01 -0.06 -0.04 2.02 2.00 1pwkA1 GLN 27 HG2 0.02 0.00 -0.03 -0.04 2.40 2.35 1pwkA1 GLN 27 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 1pwkA1 GLN 27 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1pwkA1 GLN 27 HE22 0.00 0.01 -0.04 -0.04 7.69 7.63 1pwkA1 ALA 28 H 0.05 0.26 -0.56 -0.55 8.40 7.61 1pwkA1 ALA 28 HA 0.11 -0.01 0.39 -0.75 4.34 4.07 1pwkA1 ALA 28 HB3 0.13 -0.02 0.15 -0.04 1.41 1.62 1pwkA1 MET 29 H 0.01 0.32 -0.48 -0.55 8.47 7.77 1pwkA1 MET 29 HA 0.02 0.31 0.67 -0.75 4.52 4.77 1pwkA1 MET 29 HB2 0.00 0.08 0.14 -0.04 2.15 2.33 1pwkA1 MET 29 HB3 0.01 -0.06 0.08 -0.04 2.03 2.02 1pwkA1 MET 29 HG2 -0.02 0.17 0.07 -0.04 2.63 2.81 1pwkA1 MET 29 HG3 -0.01 -0.10 0.00 -0.04 2.56 2.42 1pwkA1 MET 29 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 1pwkA1 GLU 30 H -0.01 0.14 -0.38 -0.55 8.60 7.81 1pwkA1 GLU 30 HA -0.01 0.10 0.60 -0.75 4.29 4.23 1pwkA1 GLU 30 HB2 -0.02 -0.03 0.18 -0.04 2.09 2.18 1pwkA1 GLU 30 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 1pwkA1 GLU 30 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 1pwkA1 GLU 30 HG3 0.00 0.25 0.04 -0.04 2.34 2.60 1pwkA1 LYS 31 H -0.10 0.70 -0.00 -0.55 8.42 8.46 1pwkA1 LYS 31 HA -0.12 0.07 0.59 -0.75 4.32 4.11 1pwkA1 LYS 31 HB2 -0.25 -0.05 0.06 -0.04 1.87 1.60 1pwkA1 LYS 31 HB3 -0.62 0.03 0.08 -0.04 1.79 1.24 1pwkA1 LYS 31 HG2 -0.76 -0.04 -0.04 -0.04 1.46 0.57 1pwkA1 LYS 31 HG3 -0.96 -0.04 -0.18 -0.04 1.46 0.24 1pwkA1 LYS 31 HD2 -0.13 0.05 0.12 -0.04 1.69 1.68 1pwkA1 LYS 31 HD3 -0.17 -0.01 0.01 -0.04 1.68 1.48 1pwkA1 LYS 31 HE2 -0.17 -0.01 -0.01 -0.04 2.99 2.75 1pwkA1 LYS 31 HE3 -0.07 -0.03 0.00 -0.04 2.99 2.85 1pwkA1 TYR 32 H -0.08 0.41 -0.21 -0.55 8.29 7.87 1pwkA1 TYR 32 HA -0.09 0.07 0.85 -0.75 4.56 4.64 1pwkA1 TYR 32 HB2 -0.09 0.28 0.06 -0.04 3.06 3.26 1pwkA1 TYR 32 HB3 -0.07 -0.34 -0.09 -0.04 2.98 2.44 1pwkA1 TYR 32 HD2 -0.10 0.24 -0.19 -0.04 7.15 7.06 1pwkA1 TYR 32 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.68 1pwkA1 ASN 33 H 0.05 0.08 0.09 -0.55 8.53 8.21 1pwkA1 ASN 33 HA 0.03 0.35 0.93 -0.75 4.76 5.30 1pwkA1 ASN 33 HB2 0.01 -0.08 0.05 -0.04 2.88 2.82 1pwkA1 ASN 33 HB3 0.01 -0.01 0.18 -0.04 2.79 2.92 1pwkA1 ASN 33 HD21 0.01 0.05 -0.05 -0.04 7.03 7.00 1pwkA1 ASN 33 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.61 1pwkA1 ILE 34 H 0.01 -0.03 -0.13 -0.55 8.25 7.55 1pwkA1 ILE 34 HA -0.02 0.28 0.68 -0.75 4.18 4.36 1pwkA1 ILE 34 HB -0.07 -0.40 0.16 -0.04 1.89 1.54 1pwkA1 ILE 34 HG12 -0.08 0.05 0.01 -0.04 1.49 1.44 1pwkA1 ILE 34 HG13 -0.17 -0.01 0.06 -0.04 1.21 1.05 1pwkA1 ILE 34 HG23 -0.05 0.07 0.13 -0.04 0.93 1.04 1pwkA1 ILE 34 HD13 -0.18 0.04 0.03 -0.04 0.88 0.73 1pwkA1 GLU 35 H -0.03 -0.01 0.23 -0.55 8.60 8.24 1pwkA1 GLU 35 HA -0.01 0.31 0.91 -0.75 4.29 4.75 1pwkA1 GLU 35 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1pwkA1 GLU 35 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1pwkA1 GLU 35 HG2 -0.01 -0.04 -0.25 -0.04 2.34 2.00 1pwkA1 GLU 35 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.28 1pwkA1 LYS 36 H -0.03 -0.01 0.23 -0.55 8.42 8.05 1pwkA1 LYS 36 HA -0.02 0.24 0.72 -0.75 4.32 4.51 1pwkA1 LYS 36 HB2 -0.03 0.09 0.11 -0.04 1.87 2.01 1pwkA1 LYS 36 HB3 -0.02 0.07 0.10 -0.04 1.79 1.90 1pwkA1 LYS 36 HG2 -0.05 -0.15 0.15 -0.04 1.46 1.37 1pwkA1 LYS 36 HG3 -0.06 0.04 -0.13 -0.04 1.46 1.27 1pwkA1 LYS 36 HD2 -0.03 0.05 0.00 -0.04 1.69 1.67 1pwkA1 LYS 36 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 1pwkA1 LYS 36 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 1pwkA1 LYS 36 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1pwkA1 ASP 37 H -0.05 -0.03 -0.10 -0.55 8.40 7.68 1pwkA1 ASP 37 HA -0.03 0.24 0.69 -0.75 4.63 4.77 1pwkA1 ASP 37 HB2 -0.24 -0.07 0.02 -0.04 2.71 2.38 1pwkA1 ASP 37 HB3 -0.79 0.13 0.01 -0.04 2.70 2.02 1pwkA1 ILE 38 H 0.04 -0.01 -0.45 -0.55 8.25 7.28 1pwkA1 ILE 38 HA 0.20 0.20 0.38 -0.75 4.18 4.20 1pwkA1 ILE 38 HB -0.00 0.03 -0.11 -0.04 1.89 1.76 1pwkA1 ILE 38 HG12 0.04 -0.36 -0.47 -0.04 1.49 0.66 1pwkA1 ILE 38 HG13 0.02 0.19 -0.10 -0.04 1.21 1.28 1pwkA1 ILE 38 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1pwkA1 ILE 38 HD13 0.12 -0.09 -0.31 -0.04 0.88 0.56 1pwkA1 ALA 39 H 0.01 0.09 -0.49 -0.55 8.40 7.46 1pwkA1 ALA 39 HA -0.09 0.14 0.45 -0.75 4.34 4.09 1pwkA1 ALA 39 HB3 -0.04 0.12 0.14 -0.04 1.41 1.58 1pwkA1 ALA 40 H 0.04 0.01 -0.59 -0.55 8.40 7.32 1pwkA1 ALA 40 HA 0.01 0.14 0.63 -0.75 4.34 4.36 1pwkA1 ALA 40 HB3 0.03 0.03 0.16 -0.04 1.41 1.60 1pwkA1 TYR 41 H 0.21 0.26 -0.42 -0.55 8.29 7.79 1pwkA1 TYR 41 HA 0.09 0.12 0.65 -0.75 4.56 4.66 1pwkA1 TYR 41 HB2 0.41 0.05 0.10 -0.04 3.06 3.58 1pwkA1 TYR 41 HB3 0.08 0.02 0.14 -0.04 2.98 3.18 1pwkA1 TYR 41 HD2 -0.05 0.00 0.01 -0.04 7.15 7.07 1pwkA1 TYR 41 HE2 -0.13 -0.01 -0.13 -0.04 6.85 6.54 1pwkA1 ILE 42 H 0.00 0.26 -0.31 -0.55 8.25 7.65 1pwkA1 ILE 42 HA -0.17 0.15 0.62 -0.75 4.18 4.02 1pwkA1 ILE 42 HB -0.26 0.06 0.07 -0.04 1.89 1.72 1pwkA1 ILE 42 HG12 -0.14 0.06 -0.17 -0.04 1.49 1.20 1pwkA1 ILE 42 HG13 -0.03 0.00 0.05 -0.04 1.21 1.20 1pwkA1 ILE 42 HG23 -0.75 -0.04 -0.07 -0.04 0.93 0.03 1pwkA1 ILE 42 HD13 -0.19 -0.04 -0.13 -0.04 0.88 0.48 1pwkA1 LYS 43 H -0.08 0.22 -0.36 -0.55 8.42 7.64 1pwkA1 LYS 43 HA -0.10 -0.01 0.57 -0.75 4.32 4.03 1pwkA1 LYS 43 HB2 -0.10 0.18 0.21 -0.04 1.87 2.11 1pwkA1 LYS 43 HB3 -0.04 0.02 0.22 -0.04 1.79 1.95 1pwkA1 LYS 43 HG2 -0.02 -0.07 -0.08 -0.04 1.46 1.25 1pwkA1 LYS 43 HG3 -0.07 0.09 0.12 -0.04 1.46 1.56 1pwkA1 LYS 43 HD2 -0.13 -0.00 0.03 -0.04 1.69 1.54 1pwkA1 LYS 43 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.52 1pwkA1 LYS 43 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1pwkA1 LYS 43 HE3 -0.04 0.07 -0.01 -0.04 2.99 2.97 1pwkA1 LYS 44 H -0.00 0.20 -0.47 -0.55 8.42 7.59 1pwkA1 LYS 44 HA 0.05 0.08 0.59 -0.75 4.32 4.28 1pwkA1 LYS 44 HB2 0.05 0.03 0.16 -0.04 1.87 2.08 1pwkA1 LYS 44 HB3 0.06 0.08 0.20 -0.04 1.79 2.09 1pwkA1 LYS 44 HG2 0.05 -0.01 -0.16 -0.04 1.46 1.30 1pwkA1 LYS 44 HG3 0.05 -0.04 0.06 -0.04 1.46 1.49 1pwkA1 LYS 44 HD2 0.08 -0.02 0.02 -0.04 1.69 1.72 1pwkA1 LYS 44 HD3 0.14 0.02 -0.01 -0.04 1.68 1.78 1pwkA1 LYS 44 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.00 1pwkA1 LYS 44 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 1pwkA1 GLU 45 H -0.07 0.18 -0.51 -0.55 8.60 7.65 1pwkA1 GLU 45 HA -0.05 0.11 0.43 -0.75 4.29 4.03 1pwkA1 GLU 45 HB2 -0.22 0.08 0.21 -0.04 2.09 2.12 1pwkA1 GLU 45 HB3 -0.16 -0.05 0.01 -0.04 1.99 1.75 1pwkA1 GLU 45 HG2 -0.63 0.03 0.11 -0.04 2.34 1.80 1pwkA1 GLU 45 HG3 -1.11 -0.06 0.04 -0.04 2.34 1.16 1pwkA1 PHE 46 H 0.15 0.17 -0.61 -0.55 8.34 7.49 1pwkA1 PHE 46 HA -0.38 0.13 0.43 -0.75 4.62 4.05 1pwkA1 PHE 46 HB2 -0.26 0.15 0.21 -0.04 3.15 3.22 1pwkA1 PHE 46 HB3 -1.00 -0.05 -0.09 -0.04 3.06 1.88 1pwkA1 PHE 46 HD2 -1.39 -0.01 -0.07 -0.04 7.28 5.77 1pwkA1 PHE 46 HE2 -0.61 -0.04 -0.09 -0.04 7.38 6.60 1pwkA1 PHE 46 HZ -0.39 -0.08 -0.19 -0.04 7.32 6.61 1pwkA1 ASP 47 H 0.23 0.46 -0.15 -0.55 8.40 8.39 1pwkA1 ASP 47 HA 0.44 0.13 0.15 -0.75 4.63 4.60 1pwkA1 ASP 47 HB2 0.15 -0.05 0.09 -0.04 2.71 2.86 1pwkA1 ASP 47 HB3 0.22 -0.05 0.20 -0.04 2.70 3.02 1pwkA1 LYS 48 H 0.12 0.33 -0.42 -0.55 8.42 7.89 1pwkA1 LYS 48 HA 0.06 0.08 0.54 -0.75 4.32 4.24 1pwkA1 LYS 48 HB2 0.03 0.15 0.10 -0.04 1.87 2.11 1pwkA1 LYS 48 HB3 0.03 -0.06 0.14 -0.04 1.79 1.85 1pwkA1 LYS 48 HG2 0.06 0.01 0.11 -0.04 1.46 1.59 1pwkA1 LYS 48 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 1pwkA1 LYS 48 HD2 0.05 -0.00 -0.07 -0.04 1.69 1.62 1pwkA1 LYS 48 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 1pwkA1 LYS 48 HE2 0.02 0.02 0.09 -0.04 2.99 3.08 1pwkA1 LYS 48 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1pwkA1 LYS 49 H 0.16 0.13 -0.84 -0.55 8.42 7.32 1pwkA1 LYS 49 HA -0.10 0.11 0.58 -0.75 4.32 4.15 1pwkA1 LYS 49 HB2 -0.01 0.24 0.05 -0.04 1.87 2.11 1pwkA1 LYS 49 HB3 -0.30 -0.09 0.19 -0.04 1.79 1.55 1pwkA1 LYS 49 HG2 -0.07 0.04 0.03 -0.04 1.46 1.42 1pwkA1 LYS 49 HG3 -0.02 -0.09 -0.66 -0.04 1.46 0.65 1pwkA1 LYS 49 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 1pwkA1 LYS 49 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1pwkA1 LYS 49 HE2 -0.16 -0.01 0.04 -0.04 2.99 2.82 1pwkA1 LYS 49 HE3 -0.10 -0.01 0.03 -0.04 2.99 2.87 1pwkA1 TYR 50 H 0.20 -0.03 -0.05 -0.55 8.29 7.86 1pwkA1 TYR 50 HA 0.06 0.06 0.59 -0.75 4.56 4.51 1pwkA1 TYR 50 HB2 0.04 0.19 -0.01 -0.04 3.06 3.24 1pwkA1 TYR 50 HB3 0.28 -0.12 0.14 -0.04 2.98 3.24 1pwkA1 TYR 50 HD2 -0.30 -0.03 -0.11 -0.04 7.15 6.67 1pwkA1 TYR 50 HE2 -0.41 -0.02 -0.05 -0.04 6.85 6.33 1pwkA1 ASN 51 H 0.19 -0.04 0.04 -0.55 8.53 8.17 1pwkA1 ASN 51 HA 0.11 0.05 0.43 -0.75 4.76 4.60 1pwkA1 ASN 51 HB2 0.15 0.23 0.40 -0.04 2.88 3.62 1pwkA1 ASN 51 HB3 0.07 0.01 0.06 -0.04 2.79 2.89 1pwkA1 ASN 51 HD21 0.04 -0.04 -0.09 -0.04 7.03 6.90 1pwkA1 ASN 51 HD22 0.06 0.00 -0.05 -0.04 7.74 7.71 1pwkA1 PRO 52 HA 0.11 -0.13 0.47 -0.51 4.44 4.38 1pwkA1 PRO 52 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 1pwkA1 PRO 52 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 1pwkA1 PRO 52 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 1pwkA1 PRO 52 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 1pwkA1 PRO 52 HD2 0.05 0.08 0.22 -0.04 3.68 3.99 1pwkA1 PRO 52 HD3 0.09 0.21 0.29 -0.04 3.65 4.19 1pwkA1 THR 53 H -0.13 0.15 0.17 -0.55 8.28 7.92 1pwkA1 THR 53 HA 0.10 0.02 0.45 -0.75 4.39 4.21 1pwkA1 THR 53 HB -0.09 0.05 -0.02 -0.04 4.32 4.22 1pwkA1 THR 53 HG23 -0.01 0.06 0.10 -0.04 1.22 1.33 1pwkA1 TRP 54 H 0.32 0.10 0.17 -0.55 7.97 8.01 1pwkA1 TRP 54 HA 0.04 0.37 1.12 -0.75 4.62 5.40 1pwkA1 TRP 54 HB2 -0.02 -0.04 0.12 -0.04 3.23 3.25 1pwkA1 TRP 54 HB3 -0.07 -0.12 0.16 -0.04 3.23 3.15 1pwkA1 TRP 54 HD1 0.13 -0.12 -0.44 -0.04 7.22 6.75 1pwkA1 TRP 54 HE1 0.18 0.24 -0.31 -0.04 10.20 10.27 1pwkA1 TRP 54 HE3 0.16 -0.12 -0.21 -0.04 7.59 7.38 1pwkA1 TRP 54 HZ2 0.10 0.12 -0.02 -0.04 7.44 7.60 1pwkA1 TRP 54 HZ3 0.17 -0.10 -0.17 -0.04 7.13 6.99 1pwkA1 TRP 54 HH2 0.02 -0.09 -0.06 -0.04 7.19 7.02 1pwkA1 HIS 55 H -0.07 0.67 0.37 -0.55 8.41 8.84 1pwkA1 HIS 55 HA -0.28 0.24 0.88 -0.75 4.63 4.72 1pwkA1 HIS 55 HB2 -3.00 -0.05 0.07 -0.04 3.26 0.24 1pwkA1 HIS 55 HB3 -0.74 0.01 0.17 -0.04 3.20 2.59 1pwkA1 HIS 55 HD2 -0.44 0.06 -0.18 -0.04 6.97 6.36 1pwkA1 HIS 55 HE1 -0.12 0.03 -0.07 -0.04 7.75 7.55 1pwkA1 CYS 56 H -0.14 0.13 -0.28 -0.55 8.50 7.66 1pwkA1 CYS 56 HA -0.17 0.04 0.37 -0.75 4.58 4.06 1pwkA1 CYS 56 HB2 -0.24 0.07 0.09 -0.04 2.97 2.85 1pwkA1 CYS 56 HB3 -0.38 0.01 -0.07 -0.04 2.97 2.49 1pwkA1 ILE 57 H -0.06 0.76 0.56 -0.55 8.25 8.96 1pwkA1 ILE 57 HA -0.05 0.14 0.96 -0.75 4.18 4.48 1pwkA1 ILE 57 HB 0.02 -0.03 0.13 -0.04 1.89 1.97 1pwkA1 ILE 57 HG12 -0.01 -0.01 -0.22 -0.04 1.49 1.20 1pwkA1 ILE 57 HG13 0.05 0.43 -0.07 -0.04 1.21 1.57 1pwkA1 ILE 57 HG23 0.10 0.02 0.08 -0.04 0.93 1.08 1pwkA1 ILE 57 HD13 0.11 -0.02 -0.00 -0.04 0.88 0.93 1pwkA1 VAL 58 H -0.00 0.21 0.24 -0.55 8.24 8.14 1pwkA1 VAL 58 HA -0.14 0.20 1.01 -0.75 4.13 4.44 1pwkA1 VAL 58 HB -0.02 0.02 0.06 -0.04 2.12 2.15 1pwkA1 VAL 58 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 1pwkA1 VAL 58 HG23 -0.08 0.00 -0.32 -0.04 0.95 0.51 1pwkA1 GLY 59 H 0.00 0.21 0.24 -0.55 8.43 8.33 1pwkA1 GLY 59 HA2 0.14 0.16 0.55 -0.51 4.01 4.36 1pwkA1 GLY 59 HA3 0.54 -0.04 0.39 -0.51 4.01 4.39 1pwkA1 ARG 60 H 0.08 0.09 0.05 -0.55 8.46 8.13 1pwkA1 ARG 60 HA 0.01 0.19 0.85 -0.75 4.34 4.64 1pwkA1 ARG 60 HB2 0.01 -0.07 0.14 -0.04 1.90 1.94 1pwkA1 ARG 60 HB3 0.01 0.16 0.20 -0.04 1.80 2.12 1pwkA1 ARG 60 HG2 -0.00 0.10 0.01 -0.04 1.67 1.74 1pwkA1 ARG 60 HG3 0.02 -0.20 -0.59 -0.04 1.67 0.86 1pwkA1 ARG 60 HD2 0.01 0.05 -0.03 -0.04 3.22 3.20 1pwkA1 ARG 60 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 1pwkA1 SER 61 H 0.12 0.10 -0.07 -0.55 8.46 8.06 1pwkA1 SER 61 HA 0.13 -0.04 0.23 -0.75 4.49 4.06 1pwkA1 SER 61 HB2 0.06 0.02 0.15 -0.04 3.95 4.14 1pwkA1 SER 61 HB3 0.08 -0.04 -0.05 -0.04 3.93 3.88 1pwkA1 GLY 62 H -0.12 -0.13 -0.30 -0.55 8.43 7.33 1pwkA1 GLY 62 HA2 -0.08 0.26 0.59 -0.51 4.01 4.26 1pwkA1 GLY 62 HA3 -0.23 -0.04 0.26 -0.51 4.01 3.49 1pwkA1 ASN 63 H -0.58 0.04 -0.06 -0.55 8.53 7.38 1pwkA1 ASN 63 HA -0.07 0.16 0.35 -0.75 4.76 4.45 1pwkA1 ASN 63 HB2 -0.04 -0.04 0.11 -0.04 2.88 2.87 1pwkA1 ASN 63 HB3 -0.07 0.27 -0.10 -0.04 2.79 2.85 1pwkA1 ASN 63 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 1pwkA1 ASN 63 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.70 1pwkA1 PHE 64 H -0.01 0.19 -0.09 -0.55 8.34 7.88 1pwkA1 PHE 64 HA 0.02 0.18 0.57 -0.75 4.62 4.63 1pwkA1 PHE 64 HB2 0.18 0.02 0.05 -0.04 3.15 3.35 1pwkA1 PHE 64 HB3 0.14 0.08 0.12 -0.04 3.06 3.36 1pwkA1 PHE 64 HD2 0.05 0.02 -0.08 -0.04 7.28 7.23 1pwkA1 PHE 64 HE2 -0.03 -0.05 -0.09 -0.04 7.38 7.17 1pwkA1 PHE 64 HZ -0.04 0.16 -0.39 -0.04 7.32 7.01 1pwkA1 GLY 65 H 0.05 0.22 -0.73 -0.55 8.43 7.43 1pwkA1 GLY 65 HA2 0.01 0.19 0.66 -0.51 4.01 4.36 1pwkA1 GLY 65 HA3 0.02 0.09 0.20 -0.51 4.01 3.81 1pwkA1 SER 66 H 0.05 0.10 0.02 -0.55 8.46 8.08 1pwkA1 SER 66 HA -0.01 0.15 0.56 -0.75 4.49 4.44 1pwkA1 SER 66 HB2 -0.01 0.12 -0.14 -0.04 3.95 3.88 1pwkA1 SER 66 HB3 0.01 0.02 -0.00 -0.04 3.93 3.91 1pwkA1 TYR 67 H 0.06 -0.10 0.09 -0.55 8.29 7.78 1pwkA1 TYR 67 HA -0.14 0.11 0.39 -0.75 4.56 4.16 1pwkA1 TYR 67 HB2 -0.03 0.23 -0.14 -0.04 3.06 3.09 1pwkA1 TYR 67 HB3 0.01 0.02 -0.02 -0.04 2.98 2.95 1pwkA1 TYR 67 HD2 -0.05 -0.05 0.04 -0.04 7.15 7.05 1pwkA1 TYR 67 HE2 0.25 0.01 0.01 -0.04 6.85 7.08 1pwkA1 VAL 68 H -0.05 -0.07 0.08 -0.55 8.24 7.65 1pwkA1 VAL 68 HA -0.06 0.32 0.80 -0.75 4.13 4.44 1pwkA1 VAL 68 HB -0.21 0.01 -0.12 -0.04 2.12 1.76 1pwkA1 VAL 68 HG13 -0.67 0.02 0.01 -0.04 0.97 0.29 1pwkA1 VAL 68 HG23 0.13 -0.00 -0.21 -0.04 0.95 0.82 1pwkA1 THR 69 H -0.17 -0.07 -0.05 -0.55 8.28 7.44 1pwkA1 THR 69 HA -0.14 0.13 0.47 -0.75 4.39 4.10 1pwkA1 THR 69 HB -0.13 -0.05 0.13 -0.04 4.32 4.24 1pwkA1 THR 69 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.13 1pwkA1 HIS 70 H -0.25 0.08 -0.03 -0.55 8.41 7.66 1pwkA1 HIS 70 HA 0.04 0.04 0.23 -0.75 4.63 4.19 1pwkA1 HIS 70 HB2 0.03 0.13 -0.41 -0.04 3.26 2.97 1pwkA1 HIS 70 HB3 0.05 0.10 0.09 -0.04 3.20 3.39 1pwkA1 HIS 70 HD2 0.10 0.04 -0.28 -0.04 6.97 6.78 1pwkA1 HIS 70 HE1 0.36 0.01 -0.03 -0.04 7.75 8.05 1pwkA1 GLU 71 H 0.01 -0.18 -0.87 -0.55 8.60 7.02 1pwkA1 GLU 71 HA 0.01 -0.10 0.21 -0.75 4.29 3.66 1pwkA1 GLU 71 HB2 0.03 0.33 0.07 -0.04 2.09 2.48 1pwkA1 GLU 71 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 1pwkA1 GLU 71 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.22 1pwkA1 GLU 71 HG3 0.04 -0.14 -0.34 -0.04 2.34 1.86 1pwkA1 THR 72 H 0.01 0.19 -0.01 -0.55 8.28 7.93 1pwkA1 THR 72 HA 0.02 0.14 0.31 -0.75 4.39 4.11 1pwkA1 THR 72 HB 0.23 -0.24 0.10 -0.04 4.32 4.36 1pwkA1 THR 72 HG23 0.27 -0.02 -0.12 -0.04 1.22 1.30 1pwkA1 LYS 73 H -0.02 -0.01 -0.09 -0.55 8.42 7.74 1pwkA1 LYS 73 HA -0.09 -0.06 0.27 -0.75 4.32 3.69 1pwkA1 LYS 73 HB2 -0.43 0.42 0.28 -0.04 1.87 2.09 1pwkA1 LYS 73 HB3 -0.10 -0.09 0.19 -0.04 1.79 1.74 1pwkA1 LYS 73 HG2 -0.09 0.24 -0.62 -0.04 1.46 0.95 1pwkA1 LYS 73 HG3 -0.06 0.01 -0.08 -0.04 1.46 1.29 1pwkA1 LYS 73 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.61 1pwkA1 LYS 73 HD3 -0.04 -0.12 -0.05 -0.04 1.68 1.43 1pwkA1 LYS 73 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1pwkA1 LYS 73 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1pwkA1 HIS 74 H -0.11 -0.00 -0.53 -0.55 8.41 7.22 1pwkA1 HIS 74 HA -0.20 0.08 0.37 -0.75 4.63 4.12 1pwkA1 HIS 74 HB2 0.06 -0.19 0.06 -0.04 3.26 3.15 1pwkA1 HIS 74 HB3 -0.01 0.25 0.45 -0.04 3.20 3.85 1pwkA1 HIS 74 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 1pwkA1 HIS 74 HE1 -0.14 0.01 0.21 -0.04 7.75 7.78 1pwkA1 PHE 75 H -0.26 0.23 0.03 -0.55 8.34 7.79 1pwkA1 PHE 75 HA 0.37 0.07 0.57 -0.75 4.62 4.87 1pwkA1 PHE 75 HB2 0.15 0.19 0.17 -0.04 3.15 3.62 1pwkA1 PHE 75 HB3 0.14 0.14 -0.07 -0.04 3.06 3.23 1pwkA1 PHE 75 HD2 -0.00 0.01 -0.48 -0.04 7.28 6.77 1pwkA1 PHE 75 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 1pwkA1 PHE 75 HZ -0.03 0.02 -0.09 -0.04 7.32 7.19 1pwkA1 ILE 76 H 0.51 0.94 0.41 -0.55 8.25 9.56 1pwkA1 ILE 76 HA 0.28 0.11 1.06 -0.75 4.18 4.88 1pwkA1 ILE 76 HB 0.18 -0.09 -0.04 -0.04 1.89 1.89 1pwkA1 ILE 76 HG12 -0.01 -0.02 -0.23 -0.04 1.49 1.19 1pwkA1 ILE 76 HG13 -0.12 0.12 0.16 -0.04 1.21 1.33 1pwkA1 ILE 76 HG23 0.38 0.01 -0.07 -0.04 0.93 1.21 1pwkA1 ILE 76 HD13 -0.24 -0.01 -0.06 -0.04 0.88 0.53 1pwkA1 TYR 77 H 0.13 0.67 0.43 -0.55 8.29 8.97 1pwkA1 TYR 77 HA 0.12 0.23 1.11 -0.75 4.56 5.27 1pwkA1 TYR 77 HB2 0.02 0.01 -0.10 -0.04 3.06 2.96 1pwkA1 TYR 77 HB3 0.04 -0.15 0.23 -0.04 2.98 3.06 1pwkA1 TYR 77 HD2 -0.04 -0.11 -0.28 -0.04 7.15 6.69 1pwkA1 TYR 77 HE2 0.03 -0.04 -0.04 -0.04 6.85 6.76 1pwkA1 PHE 78 H 0.09 0.70 0.34 -0.55 8.34 8.92 1pwkA1 PHE 78 HA 0.14 0.04 1.04 -0.75 4.62 5.09 1pwkA1 PHE 78 HB2 -0.09 -0.06 0.03 -0.04 3.15 2.98 1pwkA1 PHE 78 HB3 0.02 0.09 0.03 -0.04 3.06 3.16 1pwkA1 PHE 78 HD2 -0.01 0.03 -0.16 -0.04 7.28 7.10 1pwkA1 PHE 78 HE2 0.02 -0.02 -0.16 -0.04 7.38 7.18 1pwkA1 PHE 78 HZ 0.03 -0.08 -0.18 -0.04 7.32 7.04 1pwkA1 TYR 79 H 0.33 0.55 0.39 -0.55 8.29 9.00 1pwkA1 TYR 79 HA 0.13 0.17 0.96 -0.75 4.56 5.07 1pwkA1 TYR 79 HB2 0.21 -0.03 -0.16 -0.04 3.06 3.03 1pwkA1 TYR 79 HB3 0.11 0.07 0.07 -0.04 2.98 3.19 1pwkA1 TYR 79 HD2 0.13 -0.12 -0.13 -0.04 7.15 6.99 1pwkA1 TYR 79 HE2 0.08 -0.11 0.04 -0.04 6.85 6.81 1pwkA1 LEU 80 H -0.19 0.67 0.08 -0.55 8.37 8.38 1pwkA1 LEU 80 HA 0.20 -0.01 0.92 -0.75 4.35 4.71 1pwkA1 LEU 80 HB2 -0.00 -0.03 0.07 -0.04 1.64 1.64 1pwkA1 LEU 80 HB3 0.05 0.10 0.11 -0.04 1.64 1.86 1pwkA1 LEU 80 HG 0.08 -0.15 -0.70 -0.04 1.64 0.83 1pwkA1 LEU 80 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 1pwkA1 LEU 80 HD23 0.10 0.07 0.02 -0.04 0.89 1.04 1pwkA1 GLY 81 H 0.44 0.05 0.08 -0.55 8.43 8.45 1pwkA1 GLY 81 HA2 0.36 0.04 0.45 -0.51 4.01 4.36 1pwkA1 GLY 81 HA3 0.15 0.06 0.41 -0.51 4.01 4.12 1pwkA1 GLN 82 H 0.33 0.09 0.05 -0.55 8.47 8.39 1pwkA1 GLN 82 HA 0.06 0.00 0.32 -0.75 4.36 3.98 1pwkA1 GLN 82 HB2 0.03 0.34 0.41 -0.04 2.15 2.90 1pwkA1 GLN 82 HB3 0.03 -0.03 0.14 -0.04 2.02 2.12 1pwkA1 GLN 82 HG2 0.08 -0.02 -0.04 -0.04 2.40 2.38 1pwkA1 GLN 82 HG3 0.09 -0.14 -0.53 -0.04 2.39 1.77 1pwkA1 GLN 82 HE21 0.05 -0.04 -0.07 -0.04 6.97 6.87 1pwkA1 GLN 82 HE22 0.03 0.00 -0.02 -0.04 7.69 7.67 1pwkA1 VAL 83 H -0.13 0.18 -0.97 -0.55 8.24 6.77 1pwkA1 VAL 83 HA -0.07 0.35 1.14 -0.75 4.13 4.81 1pwkA1 VAL 83 HB -0.07 -0.13 0.03 -0.04 2.12 1.91 1pwkA1 VAL 83 HG13 -0.04 -0.05 0.08 -0.04 0.97 0.92 1pwkA1 VAL 83 HG23 -0.01 0.08 -0.00 -0.04 0.95 0.97 1pwkA1 ALA 84 H -0.05 0.65 0.11 -0.55 8.40 8.56 1pwkA1 ALA 84 HA -0.25 0.24 0.92 -0.75 4.34 4.50 1pwkA1 ALA 84 HB3 -0.00 -0.04 -0.08 -0.04 1.41 1.25 1pwkA1 ILE 85 H -0.30 0.38 0.07 -0.55 8.25 7.85 1pwkA1 ILE 85 HA -0.34 0.34 1.13 -0.75 4.18 4.56 1pwkA1 ILE 85 HB -0.14 -0.09 0.01 -0.04 1.89 1.64 1pwkA1 ILE 85 HG12 -0.18 0.13 -0.08 -0.04 1.49 1.32 1pwkA1 ILE 85 HG13 -0.15 -0.11 -0.19 -0.04 1.21 0.73 1pwkA1 ILE 85 HG23 -0.26 -0.00 -0.23 -0.04 0.93 0.40 1pwkA1 ILE 85 HD13 -0.20 0.01 -0.16 -0.04 0.88 0.49 1pwkA1 LEU 86 H -0.30 0.81 0.32 -0.55 8.37 8.66 1pwkA1 LEU 86 HA -0.14 0.19 1.13 -0.75 4.35 4.78 1pwkA1 LEU 86 HB2 -0.14 -0.00 0.18 -0.04 1.64 1.63 1pwkA1 LEU 86 HB3 -0.13 0.06 0.06 -0.04 1.64 1.59 1pwkA1 LEU 86 HG -1.04 0.11 -0.34 -0.04 1.64 0.32 1pwkA1 LEU 86 HD13 -1.85 -0.05 -0.29 -0.04 0.93 -1.30 1pwkA1 LEU 86 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.65 1pwkA1 LEU 87 H 0.21 0.39 0.18 -0.55 8.37 8.61 1pwkA1 LEU 87 HA 0.08 0.15 0.68 -0.75 4.35 4.51 1pwkA1 LEU 87 HB2 0.18 -0.04 0.00 -0.04 1.64 1.74 1pwkA1 LEU 87 HB3 0.05 0.01 -0.09 -0.04 1.64 1.57 1pwkA1 LEU 87 HG -0.43 -0.02 -0.04 -0.04 1.64 1.10 1pwkA1 LEU 87 HD13 -0.26 -0.01 -0.35 -0.04 0.93 0.26 1pwkA1 LEU 87 HD23 -0.98 0.02 -0.11 -0.04 0.89 -0.21 1pwkA1 PHE 88 H 0.22 0.09 0.17 -0.55 8.34 8.26 1pwkA1 PHE 88 HA 0.51 0.04 0.43 -0.75 4.62 4.85 1pwkA1 PHE 88 HB2 0.25 0.18 0.24 -0.04 3.15 3.77 1pwkA1 PHE 88 HB3 0.34 0.08 0.20 -0.04 3.06 3.64 1pwkA1 PHE 88 HD2 -0.03 -0.03 -0.56 -0.04 7.28 6.61 1pwkA1 PHE 88 HE2 -0.23 0.07 -0.09 -0.04 7.38 7.09 1pwkA1 PHE 88 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.26 1pwkA1 LYS 89 H 0.38 0.43 0.19 -0.55 8.42 8.87 1pwkA1 LYS 89 HA -0.23 0.23 1.08 -0.75 4.32 4.65 1pwkA1 LYS 89 HB2 -1.63 0.04 -0.04 -0.04 1.87 0.19 1pwkA1 LYS 89 HB3 -0.42 -0.03 0.13 -0.04 1.79 1.43 1pwkA1 LYS 89 HG2 -0.36 0.03 0.01 -0.04 1.46 1.10 1pwkA1 LYS 89 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1pwkA1 LYS 89 HD2 -0.18 -0.05 0.03 -0.04 1.69 1.45 1pwkA1 LYS 89 HD3 -0.28 0.18 0.14 -0.04 1.68 1.68 1pwkA1 LYS 89 HE2 -0.34 -0.08 -0.44 -0.04 2.99 2.09 1pwkA1 LYS 89 HE3 -1.33 -0.08 -0.25 -0.04 2.99 1.29 1pwkA1 SER 90 H -0.08 0.18 0.07 -0.55 8.46 8.09 1pwkA1 SER 90 HA -0.00 0.30 0.65 -0.75 4.49 4.68 1pwkA1 SER 90 HB2 -0.07 -0.05 0.06 -0.04 3.95 3.84 1pwkA1 SER 90 HB3 -0.01 0.11 0.14 -0.04 3.93 4.12 1pwkA1 GLY 91 H -0.04 0.02 -0.78 -0.55 8.43 7.09 1pwkA1 GLY 91 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 1pwkA1 GLY 91 HA3 -0.04 0.05 0.17 -0.51 4.01 3.68