============================================================================= 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 -0.245 4.518 -10.774 -99.200 -91.000 TYR 41 0.840 1.532 -0.321 -9.324 -99.200 -91.000 PHE 46 1.000 -0.423 -7.509 -2.727 -99.200 -91.000 TYR 50 0.840 1.371 -11.905 -3.814 -99.200 -91.000 TRP 54 1.040 -4.531 -10.419 -3.089 -99.200 -91.000 TRP6 54 1.020 -3.668 -11.122 -1.012 -99.200 -91.000 HIS 55 0.900 -12.064 -8.110 -0.765 -99.200 -91.000 PHE 64 1.000 -9.929 2.209 6.227 -99.200 -91.000 TYR 67 0.840 -14.644 -2.352 6.816 -99.200 -91.000 HIS 70 0.900 -15.229 -9.399 3.840 -99.200 -91.000 HIS 74 0.900 -4.080 -16.359 6.022 -99.200 -91.000 PHE 75 1.000 -6.020 -8.976 9.467 -99.200 -91.000 TYR 77 0.840 -6.187 -3.094 7.734 -99.200 -91.000 PHE 78 1.000 1.127 -1.956 3.919 -99.200 -91.000 TYR 79 0.840 -1.890 6.605 10.070 -99.200 -91.000 PHE 88 1.000 -9.935 -7.086 3.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA16 MET 1 HA 0.01 -0.06 0.20 -0.75 4.52 3.91 1pwkA16 MET 1 HB2 0.01 -0.01 -0.02 -0.04 2.15 2.08 1pwkA16 MET 1 HB3 0.01 -0.01 0.02 -0.04 2.03 2.00 1pwkA16 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 1pwkA16 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 1pwkA16 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 1pwkA16 SER 2 H 0.00 0.20 0.15 -0.55 8.46 8.27 1pwkA16 SER 2 HA -0.00 0.17 0.57 -0.75 4.49 4.47 1pwkA16 SER 2 HB2 -0.00 -0.12 0.13 -0.04 3.95 3.92 1pwkA16 SER 2 HB3 0.00 0.21 -0.15 -0.04 3.93 3.95 1pwkA16 ASP 3 H -0.01 0.22 0.08 -0.55 8.40 8.14 1pwkA16 ASP 3 HA -0.02 0.19 0.89 -0.75 4.63 4.93 1pwkA16 ASP 3 HB2 -0.01 0.04 0.11 -0.04 2.71 2.82 1pwkA16 ASP 3 HB3 -0.02 0.01 0.21 -0.04 2.70 2.86 1pwkA16 ARG 4 H -0.01 0.15 -0.27 -0.55 8.46 7.78 1pwkA16 ARG 4 HA -0.01 0.23 0.88 -0.75 4.34 4.69 1pwkA16 ARG 4 HB2 -0.00 0.07 0.12 -0.04 1.90 2.04 1pwkA16 ARG 4 HB3 -0.01 0.01 0.00 -0.04 1.80 1.76 1pwkA16 ARG 4 HG2 -0.00 -0.13 0.04 -0.04 1.67 1.54 1pwkA16 ARG 4 HG3 -0.00 0.05 0.13 -0.04 1.67 1.80 1pwkA16 ARG 4 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1pwkA16 ARG 4 HD3 0.00 0.02 0.01 -0.04 3.22 3.22 1pwkA16 LYS 5 H -0.02 0.15 -0.29 -0.55 8.42 7.70 1pwkA16 LYS 5 HA 0.00 0.27 0.87 -0.75 4.32 4.71 1pwkA16 LYS 5 HB2 -0.02 0.07 -0.15 -0.04 1.87 1.73 1pwkA16 LYS 5 HB3 -0.07 -0.23 0.09 -0.04 1.79 1.54 1pwkA16 LYS 5 HG2 0.03 0.11 -0.01 -0.04 1.46 1.55 1pwkA16 LYS 5 HG3 0.00 0.04 0.04 -0.04 1.46 1.51 1pwkA16 LYS 5 HD2 -0.05 -0.35 -0.06 -0.04 1.69 1.19 1pwkA16 LYS 5 HD3 0.05 0.14 -0.68 -0.04 1.68 1.14 1pwkA16 LYS 5 HE2 0.20 0.02 -0.06 -0.04 2.99 3.12 1pwkA16 LYS 5 HE3 0.28 0.06 -0.06 -0.04 2.99 3.22 1pwkA16 ALA 6 H -0.06 -0.07 0.11 -0.55 8.40 7.84 1pwkA16 ALA 6 HA -0.02 0.13 0.67 -0.75 4.34 4.37 1pwkA16 ALA 6 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1pwkA16 VAL 7 H 0.09 0.52 0.26 -0.55 8.24 8.56 1pwkA16 VAL 7 HA 0.08 0.16 0.98 -0.75 4.13 4.59 1pwkA16 VAL 7 HB 0.16 -0.07 0.00 -0.04 2.12 2.18 1pwkA16 VAL 7 HG13 0.08 0.06 -0.00 -0.04 0.97 1.07 1pwkA16 VAL 7 HG23 0.06 0.06 -0.33 -0.04 0.95 0.70 1pwkA16 ILE 8 H 0.11 0.15 0.17 -0.55 8.25 8.13 1pwkA16 ILE 8 HA 0.31 -0.04 0.53 -0.75 4.18 4.23 1pwkA16 ILE 8 HB 0.10 0.03 0.04 -0.04 1.89 2.02 1pwkA16 ILE 8 HG12 0.11 0.01 0.13 -0.04 1.49 1.70 1pwkA16 ILE 8 HG13 0.13 0.02 0.05 -0.04 1.21 1.37 1pwkA16 ILE 8 HG23 0.14 0.01 -0.05 -0.04 0.93 0.99 1pwkA16 ILE 8 HD13 0.32 -0.00 0.04 -0.04 0.88 1.19 1pwkA16 LYS 9 H 0.13 0.20 0.09 -0.55 8.42 8.29 1pwkA16 LYS 9 HA 0.03 0.22 0.80 -0.75 4.32 4.62 1pwkA16 LYS 9 HB2 0.12 -0.02 -0.16 -0.04 1.87 1.77 1pwkA16 LYS 9 HB3 0.05 -0.12 0.03 -0.04 1.79 1.70 1pwkA16 LYS 9 HG2 -0.07 0.04 -0.05 -0.04 1.46 1.34 1pwkA16 LYS 9 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.28 1pwkA16 LYS 9 HD2 -0.13 -0.04 -0.29 -0.04 1.69 1.18 1pwkA16 LYS 9 HD3 -0.06 0.04 -0.25 -0.04 1.68 1.37 1pwkA16 LYS 9 HE2 -0.11 -0.01 -0.09 -0.04 2.99 2.74 1pwkA16 LYS 9 HE3 -0.10 0.02 -0.07 -0.04 2.99 2.80 1pwkA16 ASN 10 H -0.02 0.17 0.18 -0.55 8.53 8.32 1pwkA16 ASN 10 HA -0.06 0.19 0.61 -0.75 4.76 4.74 1pwkA16 ASN 10 HB2 -0.12 0.01 0.09 -0.04 2.88 2.81 1pwkA16 ASN 10 HB3 -0.10 0.11 -0.21 -0.04 2.79 2.56 1pwkA16 ASN 10 HD21 -0.20 0.05 -0.23 -0.04 7.03 6.61 1pwkA16 ASN 10 HD22 -0.00 -0.02 -0.26 -0.04 7.74 7.43 1pwkA16 ALA 11 H -0.15 0.31 0.20 -0.55 8.40 8.21 1pwkA16 ALA 11 HA -0.25 0.13 0.71 -0.75 4.34 4.17 1pwkA16 ALA 11 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 1pwkA16 ASP 12 H -0.30 0.44 0.19 -0.55 8.40 8.18 1pwkA16 ASP 12 HA -0.17 0.15 0.64 -0.75 4.63 4.49 1pwkA16 ASP 12 HB2 -0.42 0.06 -0.12 -0.04 2.71 2.19 1pwkA16 ASP 12 HB3 -0.69 -0.11 0.16 -0.04 2.70 2.02 1pwkA16 MET 13 H -0.05 0.16 0.07 -0.55 8.47 8.10 1pwkA16 MET 13 HA 0.15 0.30 0.87 -0.75 4.52 5.08 1pwkA16 MET 13 HB2 0.06 0.05 -0.20 -0.04 2.15 2.03 1pwkA16 MET 13 HB3 0.06 -0.19 -0.04 -0.04 2.03 1.82 1pwkA16 MET 13 HG2 0.14 -0.22 0.12 -0.04 2.63 2.63 1pwkA16 MET 13 HG3 0.28 0.18 0.05 -0.04 2.56 3.04 1pwkA16 MET 13 HE3 0.26 0.03 -0.37 -0.04 2.10 1.98 1pwkA16 SER 14 H 0.12 0.15 0.13 -0.55 8.46 8.32 1pwkA16 SER 14 HA 0.07 0.18 0.41 -0.75 4.49 4.40 1pwkA16 SER 14 HB2 0.05 0.09 0.08 -0.04 3.95 4.12 1pwkA16 SER 14 HB3 0.07 0.13 0.16 -0.04 3.93 4.25 1pwkA16 GLU 15 H 0.03 -0.13 -0.07 -0.55 8.60 7.89 1pwkA16 GLU 15 HA 0.02 0.06 0.29 -0.75 4.29 3.91 1pwkA16 GLU 15 HB2 0.02 -0.01 0.07 -0.04 2.09 2.14 1pwkA16 GLU 15 HB3 0.02 0.36 0.57 -0.04 1.99 2.90 1pwkA16 GLU 15 HG2 0.03 -0.06 -0.61 -0.04 2.34 1.66 1pwkA16 GLU 15 HG3 0.02 -0.07 -0.08 -0.04 2.34 2.17 1pwkA16 ASP 16 H 0.03 0.27 0.03 -0.55 8.40 8.18 1pwkA16 ASP 16 HA 0.02 0.16 0.41 -0.75 4.63 4.47 1pwkA16 ASP 16 HB2 0.04 0.01 0.06 -0.04 2.71 2.79 1pwkA16 ASP 16 HB3 0.04 0.09 0.12 -0.04 2.70 2.91 1pwkA16 MET 17 H 0.01 -0.18 -0.55 -0.55 8.47 7.20 1pwkA16 MET 17 HA -0.08 0.27 0.75 -0.75 4.52 4.71 1pwkA16 MET 17 HB2 -0.03 -0.16 0.04 -0.04 2.15 1.97 1pwkA16 MET 17 HB3 -0.16 0.10 -0.05 -0.04 2.03 1.88 1pwkA16 MET 17 HG2 -0.87 0.16 -0.05 -0.04 2.63 1.83 1pwkA16 MET 17 HG3 -0.14 -0.10 -0.06 -0.04 2.56 2.22 1pwkA16 MET 17 HE3 -0.14 0.04 0.00 -0.04 2.10 1.97 1pwkA16 GLN 18 H 0.04 0.02 -0.10 -0.55 8.47 7.89 1pwkA16 GLN 18 HA 0.17 0.09 0.39 -0.75 4.36 4.26 1pwkA16 GLN 18 HB2 0.10 0.08 0.07 -0.04 2.15 2.36 1pwkA16 GLN 18 HB3 0.04 -0.05 0.07 -0.04 2.02 2.05 1pwkA16 GLN 18 HG2 0.03 -0.27 0.14 -0.04 2.40 2.27 1pwkA16 GLN 18 HG3 0.04 0.14 -0.03 -0.04 2.39 2.51 1pwkA16 GLN 18 HE21 0.01 0.06 -0.03 -0.04 6.97 6.96 1pwkA16 GLN 18 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 1pwkA16 GLN 19 H 0.04 0.14 -0.69 -0.55 8.47 7.42 1pwkA16 GLN 19 HA 0.03 0.15 0.58 -0.75 4.36 4.37 1pwkA16 GLN 19 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 1pwkA16 GLN 19 HB3 0.01 0.03 -0.01 -0.04 2.02 2.00 1pwkA16 GLN 19 HG2 0.03 0.18 -0.02 -0.04 2.40 2.55 1pwkA16 GLN 19 HG3 0.01 -0.00 -0.06 -0.04 2.39 2.30 1pwkA16 GLN 19 HE21 0.03 -0.04 -0.13 -0.04 6.97 6.79 1pwkA16 GLN 19 HE22 0.03 0.03 -0.06 -0.04 7.69 7.64 1pwkA16 ASP 20 H 0.02 0.35 -0.10 -0.55 8.40 8.12 1pwkA16 ASP 20 HA -0.04 0.07 0.48 -0.75 4.63 4.39 1pwkA16 ASP 20 HB2 -0.05 0.02 0.19 -0.04 2.71 2.84 1pwkA16 ASP 20 HB3 -0.14 0.00 0.11 -0.04 2.70 2.62 1pwkA16 ALA 21 H 0.12 0.37 -0.51 -0.55 8.40 7.83 1pwkA16 ALA 21 HA 0.44 0.08 0.44 -0.75 4.34 4.54 1pwkA16 ALA 21 HB3 0.44 -0.01 -0.03 -0.04 1.41 1.77 1pwkA16 VAL 22 H 0.08 0.40 -0.25 -0.55 8.24 7.91 1pwkA16 VAL 22 HA -0.79 0.03 0.34 -0.75 4.13 2.95 1pwkA16 VAL 22 HB -0.06 0.10 0.13 -0.04 2.12 2.25 1pwkA16 VAL 22 HG13 -0.16 -0.01 -0.01 -0.04 0.97 0.74 1pwkA16 VAL 22 HG23 0.14 -0.04 0.11 -0.04 0.95 1.12 1pwkA16 ASP 23 H -0.06 0.30 -0.60 -0.55 8.40 7.49 1pwkA16 ASP 23 HA -0.08 0.09 0.60 -0.75 4.63 4.48 1pwkA16 ASP 23 HB2 -0.05 0.09 0.09 -0.04 2.71 2.80 1pwkA16 ASP 23 HB3 -0.05 0.03 0.16 -0.04 2.70 2.80 1pwkA16 CYS 24 H -0.05 0.75 -0.01 -0.55 8.50 8.64 1pwkA16 CYS 24 HA -0.18 -0.01 0.34 -0.75 4.58 3.98 1pwkA16 CYS 24 HB2 0.12 0.07 0.15 -0.04 2.97 3.27 1pwkA16 CYS 24 HB3 -0.13 -0.06 0.07 -0.04 2.97 2.80 1pwkA16 ALA 25 H -0.15 0.18 -1.11 -0.55 8.40 6.78 1pwkA16 ALA 25 HA -0.09 0.05 0.54 -0.75 4.34 4.08 1pwkA16 ALA 25 HB3 -0.37 -0.00 -0.03 -0.04 1.41 0.96 1pwkA16 THR 26 H -0.14 0.36 -0.09 -0.55 8.28 7.86 1pwkA16 THR 26 HA -0.07 0.07 0.54 -0.75 4.39 4.17 1pwkA16 THR 26 HB -0.07 0.00 0.27 -0.04 4.32 4.47 1pwkA16 THR 26 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 1pwkA16 GLN 27 H -0.07 0.84 0.08 -0.55 8.47 8.77 1pwkA16 GLN 27 HA -0.01 0.09 0.50 -0.75 4.36 4.19 1pwkA16 GLN 27 HB2 0.03 -0.01 0.02 -0.04 2.15 2.15 1pwkA16 GLN 27 HB3 -0.02 0.01 0.04 -0.04 2.02 2.00 1pwkA16 GLN 27 HG2 -0.10 0.16 0.04 -0.04 2.40 2.45 1pwkA16 GLN 27 HG3 -0.11 0.04 -0.14 -0.04 2.39 2.13 1pwkA16 GLN 27 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1pwkA16 GLN 27 HE22 0.07 -0.00 -0.06 -0.04 7.69 7.65 1pwkA16 ALA 28 H -0.04 0.27 -0.52 -0.55 8.40 7.57 1pwkA16 ALA 28 HA 0.42 0.00 0.40 -0.75 4.34 4.41 1pwkA16 ALA 28 HB3 0.05 -0.03 0.14 -0.04 1.41 1.53 1pwkA16 MET 29 H 0.02 0.32 -0.44 -0.55 8.47 7.82 1pwkA16 MET 29 HA 0.07 0.29 0.64 -0.75 4.52 4.77 1pwkA16 MET 29 HB2 0.01 -0.07 0.11 -0.04 2.15 2.15 1pwkA16 MET 29 HB3 0.00 -0.03 0.13 -0.04 2.03 2.09 1pwkA16 MET 29 HG2 -0.03 0.06 0.37 -0.04 2.63 2.99 1pwkA16 MET 29 HG3 -0.01 0.04 -0.05 -0.04 2.56 2.49 1pwkA16 MET 29 HE3 -0.06 -0.03 -0.14 -0.04 2.10 1.82 1pwkA16 GLU 30 H 0.01 0.17 -0.41 -0.55 8.60 7.83 1pwkA16 GLU 30 HA -0.01 0.09 0.57 -0.75 4.29 4.18 1pwkA16 GLU 30 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 1pwkA16 GLU 30 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.88 1pwkA16 GLU 30 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.24 1pwkA16 GLU 30 HG3 -0.02 0.24 0.07 -0.04 2.34 2.60 1pwkA16 LYS 31 H -0.01 0.71 -0.01 -0.55 8.42 8.56 1pwkA16 LYS 31 HA -0.17 0.07 0.57 -0.75 4.32 4.04 1pwkA16 LYS 31 HB2 -0.16 0.04 0.08 -0.04 1.87 1.79 1pwkA16 LYS 31 HB3 -0.52 -0.08 0.04 -0.04 1.79 1.18 1pwkA16 LYS 31 HG2 -0.11 -0.03 -0.01 -0.04 1.46 1.27 1pwkA16 LYS 31 HG3 -0.03 0.06 0.06 -0.04 1.46 1.52 1pwkA16 LYS 31 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.60 1pwkA16 LYS 31 HD3 0.22 -0.02 -0.10 -0.04 1.68 1.74 1pwkA16 LYS 31 HE2 -0.14 -0.00 -0.01 -0.04 2.99 2.79 1pwkA16 LYS 31 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1pwkA16 TYR 32 H 0.04 0.43 -0.28 -0.55 8.29 7.93 1pwkA16 TYR 32 HA 0.01 0.07 0.85 -0.75 4.56 4.74 1pwkA16 TYR 32 HB2 0.09 0.24 0.04 -0.04 3.06 3.40 1pwkA16 TYR 32 HB3 0.03 -0.34 -0.05 -0.04 2.98 2.59 1pwkA16 TYR 32 HD2 0.09 -0.01 -0.01 -0.04 7.15 7.18 1pwkA16 TYR 32 HE2 -0.46 0.00 -0.03 -0.04 6.85 6.32 1pwkA16 ASN 33 H 0.14 0.10 0.09 -0.55 8.53 8.32 1pwkA16 ASN 33 HA 0.06 0.34 0.93 -0.75 4.76 5.34 1pwkA16 ASN 33 HB2 0.05 -0.07 0.06 -0.04 2.88 2.88 1pwkA16 ASN 33 HB3 0.03 -0.02 0.19 -0.04 2.79 2.95 1pwkA16 ASN 33 HD21 0.01 0.05 -0.04 -0.04 7.03 7.02 1pwkA16 ASN 33 HD22 0.02 -0.08 -0.00 -0.04 7.74 7.64 1pwkA16 ILE 34 H 0.11 -0.02 -0.16 -0.55 8.25 7.64 1pwkA16 ILE 34 HA 0.04 0.28 0.70 -0.75 4.18 4.44 1pwkA16 ILE 34 HB -0.00 -0.43 0.15 -0.04 1.89 1.56 1pwkA16 ILE 34 HG12 0.06 0.07 0.01 -0.04 1.49 1.59 1pwkA16 ILE 34 HG13 0.05 -0.01 0.08 -0.04 1.21 1.28 1pwkA16 ILE 34 HG23 0.01 0.07 0.14 -0.04 0.93 1.10 1pwkA16 ILE 34 HD13 -0.02 0.04 0.04 -0.04 0.88 0.89 1pwkA16 GLU 35 H 0.02 0.07 0.22 -0.55 8.60 8.37 1pwkA16 GLU 35 HA 0.04 0.28 0.88 -0.75 4.29 4.73 1pwkA16 GLU 35 HB2 0.04 0.02 0.03 -0.04 2.09 2.14 1pwkA16 GLU 35 HB3 0.05 0.03 0.05 -0.04 1.99 2.08 1pwkA16 GLU 35 HG2 0.05 0.09 -0.15 -0.04 2.34 2.28 1pwkA16 GLU 35 HG3 0.04 -0.01 -0.26 -0.04 2.34 2.06 1pwkA16 LYS 36 H -0.00 -0.05 0.20 -0.55 8.42 8.01 1pwkA16 LYS 36 HA 0.00 0.29 0.86 -0.75 4.32 4.71 1pwkA16 LYS 36 HB2 -0.03 0.00 0.09 -0.04 1.87 1.90 1pwkA16 LYS 36 HB3 -0.02 0.10 0.10 -0.04 1.79 1.93 1pwkA16 LYS 36 HG2 0.01 0.10 -0.02 -0.04 1.46 1.51 1pwkA16 LYS 36 HG3 0.01 -0.12 -0.01 -0.04 1.46 1.30 1pwkA16 LYS 36 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1pwkA16 LYS 36 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1pwkA16 LYS 36 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 1pwkA16 LYS 36 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1pwkA16 ASP 37 H -0.05 -0.04 -0.02 -0.55 8.40 7.74 1pwkA16 ASP 37 HA -0.20 0.24 0.69 -0.75 4.63 4.61 1pwkA16 ASP 37 HB2 -0.24 -0.06 0.02 -0.04 2.71 2.40 1pwkA16 ASP 37 HB3 -1.12 0.14 0.02 -0.04 2.70 1.70 1pwkA16 ILE 38 H 0.01 -0.01 -0.38 -0.55 8.25 7.32 1pwkA16 ILE 38 HA 0.18 0.20 0.38 -0.75 4.18 4.19 1pwkA16 ILE 38 HB 0.05 -0.00 -0.14 -0.04 1.89 1.75 1pwkA16 ILE 38 HG12 0.07 -0.31 -0.34 -0.04 1.49 0.87 1pwkA16 ILE 38 HG13 0.07 0.17 -0.08 -0.04 1.21 1.33 1pwkA16 ILE 38 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 1pwkA16 ILE 38 HD13 0.20 -0.10 -0.35 -0.04 0.88 0.59 1pwkA16 ALA 39 H 0.01 0.03 -0.59 -0.55 8.40 7.30 1pwkA16 ALA 39 HA -0.01 0.13 0.37 -0.75 4.34 4.08 1pwkA16 ALA 39 HB3 0.00 0.13 0.00 -0.04 1.41 1.50 1pwkA16 ALA 40 H -0.00 0.01 -0.61 -0.55 8.40 7.26 1pwkA16 ALA 40 HA 0.02 0.14 0.62 -0.75 4.34 4.37 1pwkA16 ALA 40 HB3 -0.04 0.01 0.17 -0.04 1.41 1.50 1pwkA16 TYR 41 H 0.12 0.27 -0.41 -0.55 8.29 7.72 1pwkA16 TYR 41 HA 0.05 0.12 0.59 -0.75 4.56 4.56 1pwkA16 TYR 41 HB2 0.07 0.07 0.11 -0.04 3.06 3.27 1pwkA16 TYR 41 HB3 0.12 0.02 0.12 -0.04 2.98 3.19 1pwkA16 TYR 41 HD2 0.21 -0.03 0.08 -0.04 7.15 7.37 1pwkA16 TYR 41 HE2 0.03 0.02 -0.10 -0.04 6.85 6.75 1pwkA16 ILE 42 H 0.07 0.25 -0.36 -0.55 8.25 7.66 1pwkA16 ILE 42 HA -0.01 0.14 0.58 -0.75 4.18 4.13 1pwkA16 ILE 42 HB -0.09 0.05 0.07 -0.04 1.89 1.88 1pwkA16 ILE 42 HG12 -0.07 -0.04 -0.23 -0.04 1.49 1.10 1pwkA16 ILE 42 HG13 -0.04 -0.01 0.01 -0.04 1.21 1.13 1pwkA16 ILE 42 HG23 -0.35 -0.03 -0.09 -0.04 0.93 0.42 1pwkA16 ILE 42 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 1pwkA16 LYS 43 H 0.02 0.21 -0.42 -0.55 8.42 7.68 1pwkA16 LYS 43 HA 0.00 0.00 0.57 -0.75 4.32 4.14 1pwkA16 LYS 43 HB2 -0.01 0.14 0.22 -0.04 1.87 2.18 1pwkA16 LYS 43 HB3 0.03 0.02 0.21 -0.04 1.79 2.01 1pwkA16 LYS 43 HG2 0.07 -0.07 -0.04 -0.04 1.46 1.38 1pwkA16 LYS 43 HG3 0.06 -0.00 0.15 -0.04 1.46 1.63 1pwkA16 LYS 43 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1pwkA16 LYS 43 HD3 -0.04 -0.00 0.07 -0.04 1.68 1.66 1pwkA16 LYS 43 HE2 -0.02 0.17 0.07 -0.04 2.99 3.17 1pwkA16 LYS 43 HE3 -0.05 -0.05 0.03 -0.04 2.99 2.88 1pwkA16 LYS 44 H 0.11 0.20 -0.49 -0.55 8.42 7.69 1pwkA16 LYS 44 HA 0.11 0.09 0.59 -0.75 4.32 4.35 1pwkA16 LYS 44 HB2 0.10 -0.04 0.06 -0.04 1.87 1.95 1pwkA16 LYS 44 HB3 0.09 0.12 0.15 -0.04 1.79 2.11 1pwkA16 LYS 44 HG2 0.25 -0.13 0.26 -0.04 1.46 1.80 1pwkA16 LYS 44 HG3 0.24 -0.00 -0.20 -0.04 1.46 1.46 1pwkA16 LYS 44 HD2 0.08 0.05 -0.06 -0.04 1.69 1.72 1pwkA16 LYS 44 HD3 0.17 -0.06 0.00 -0.04 1.68 1.75 1pwkA16 LYS 44 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1pwkA16 LYS 44 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.92 1pwkA16 GLU 45 H 0.16 0.15 -0.54 -0.55 8.60 7.82 1pwkA16 GLU 45 HA 0.08 0.09 0.39 -0.75 4.29 4.10 1pwkA16 GLU 45 HB2 0.08 0.01 0.26 -0.04 2.09 2.40 1pwkA16 GLU 45 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.86 1pwkA16 GLU 45 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 1pwkA16 GLU 45 HG3 0.13 0.10 0.12 -0.04 2.34 2.65 1pwkA16 PHE 46 H 0.34 0.29 -0.46 -0.55 8.34 7.95 1pwkA16 PHE 46 HA 0.02 0.16 0.43 -0.75 4.62 4.48 1pwkA16 PHE 46 HB2 -0.37 0.06 0.11 -0.04 3.15 2.91 1pwkA16 PHE 46 HB3 -1.31 -0.01 -0.12 -0.04 3.06 1.57 1pwkA16 PHE 46 HD2 -1.43 -0.01 -0.07 -0.04 7.28 5.73 1pwkA16 PHE 46 HE2 -0.43 -0.04 -0.10 -0.04 7.38 6.77 1pwkA16 PHE 46 HZ -0.13 -0.08 -0.13 -0.04 7.32 6.95 1pwkA16 ASP 47 H 0.33 0.45 -0.14 -0.55 8.40 8.49 1pwkA16 ASP 47 HA 0.42 0.05 0.04 -0.75 4.63 4.39 1pwkA16 ASP 47 HB2 0.26 -0.01 0.19 -0.04 2.71 3.11 1pwkA16 ASP 47 HB3 0.16 0.07 0.14 -0.04 2.70 3.03 1pwkA16 LYS 48 H 0.12 0.30 -0.67 -0.55 8.42 7.62 1pwkA16 LYS 48 HA 0.06 0.10 0.65 -0.75 4.32 4.37 1pwkA16 LYS 48 HB2 0.06 -0.05 0.06 -0.04 1.87 1.89 1pwkA16 LYS 48 HB3 0.04 0.15 0.04 -0.04 1.79 1.98 1pwkA16 LYS 48 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 1pwkA16 LYS 48 HG3 -0.00 0.00 -0.00 -0.04 1.46 1.42 1pwkA16 LYS 48 HD2 0.02 0.02 0.15 -0.04 1.69 1.85 1pwkA16 LYS 48 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 1pwkA16 LYS 48 HE2 0.01 -0.02 0.03 -0.04 2.99 2.98 1pwkA16 LYS 48 HE3 0.01 -0.02 0.02 -0.04 2.99 2.97 1pwkA16 LYS 49 H -0.02 0.19 -0.49 -0.55 8.42 7.55 1pwkA16 LYS 49 HA -0.17 0.16 0.85 -0.75 4.32 4.40 1pwkA16 LYS 49 HB2 -0.54 0.15 0.20 -0.04 1.87 1.63 1pwkA16 LYS 49 HB3 -0.49 -0.11 0.21 -0.04 1.79 1.37 1pwkA16 LYS 49 HG2 -0.14 0.01 -0.09 -0.04 1.46 1.20 1pwkA16 LYS 49 HG3 -0.11 -0.02 -0.24 -0.04 1.46 1.05 1pwkA16 LYS 49 HD2 -0.20 0.00 0.03 -0.04 1.69 1.48 1pwkA16 LYS 49 HD3 -0.20 -0.07 0.02 -0.04 1.68 1.39 1pwkA16 LYS 49 HE2 -0.05 -0.06 -0.00 -0.04 2.99 2.84 1pwkA16 LYS 49 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1pwkA16 TYR 50 H 0.10 0.04 -0.19 -0.55 8.29 7.69 1pwkA16 TYR 50 HA 0.10 0.02 0.51 -0.75 4.56 4.44 1pwkA16 TYR 50 HB2 0.47 0.06 -0.14 -0.04 3.06 3.41 1pwkA16 TYR 50 HB3 0.57 -0.07 -0.05 -0.04 2.98 3.39 1pwkA16 TYR 50 HD2 -0.35 -0.11 0.04 -0.04 7.15 6.69 1pwkA16 TYR 50 HE2 -0.99 -0.08 -0.04 -0.04 6.85 5.69 1pwkA16 ASN 51 H 0.33 0.16 0.04 -0.55 8.53 8.52 1pwkA16 ASN 51 HA 0.14 0.13 0.42 -0.75 4.76 4.70 1pwkA16 ASN 51 HB2 0.13 0.07 0.36 -0.04 2.88 3.39 1pwkA16 ASN 51 HB3 0.07 0.02 0.12 -0.04 2.79 2.95 1pwkA16 ASN 51 HD21 0.06 -0.08 -0.01 -0.04 7.03 6.96 1pwkA16 ASN 51 HD22 0.05 -0.04 0.06 -0.04 7.74 7.76 1pwkA16 PRO 52 HA 0.10 -0.11 0.51 -0.51 4.44 4.43 1pwkA16 PRO 52 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1pwkA16 PRO 52 HB3 0.05 -0.00 0.16 -0.04 2.02 2.19 1pwkA16 PRO 52 HG2 0.02 0.03 0.13 -0.04 2.03 2.17 1pwkA16 PRO 52 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 1pwkA16 PRO 52 HD2 0.06 0.09 0.26 -0.04 3.68 4.06 1pwkA16 PRO 52 HD3 0.09 0.23 0.25 -0.04 3.65 4.18 1pwkA16 THR 53 H -0.18 0.15 0.17 -0.55 8.28 7.87 1pwkA16 THR 53 HA 0.06 0.03 0.49 -0.75 4.39 4.22 1pwkA16 THR 53 HB -0.09 0.05 0.01 -0.04 4.32 4.24 1pwkA16 THR 53 HG23 -0.03 0.05 0.10 -0.04 1.22 1.30 1pwkA16 TRP 54 H 0.27 0.15 0.20 -0.55 7.97 8.04 1pwkA16 TRP 54 HA 0.03 0.23 0.84 -0.75 4.62 4.96 1pwkA16 TRP 54 HB2 -0.06 0.01 0.10 -0.04 3.23 3.25 1pwkA16 TRP 54 HB3 -0.12 -0.11 -0.00 -0.04 3.23 2.96 1pwkA16 TRP 54 HD1 0.18 -0.05 -0.17 -0.04 7.22 7.14 1pwkA16 TRP 54 HE1 0.30 0.14 -0.32 -0.04 10.20 10.28 1pwkA16 TRP 54 HE3 0.01 -0.13 -0.22 -0.04 7.59 7.20 1pwkA16 TRP 54 HZ2 -0.11 0.07 -0.10 -0.04 7.44 7.25 1pwkA16 TRP 54 HZ3 0.10 0.00 -0.11 -0.04 7.13 7.08 1pwkA16 TRP 54 HH2 -0.05 -0.05 -0.06 -0.04 7.19 6.98 1pwkA16 HIS 55 H 0.08 0.35 0.19 -0.55 8.41 8.49 1pwkA16 HIS 55 HA -0.12 0.25 0.89 -0.75 4.63 4.89 1pwkA16 HIS 55 HB2 -1.58 0.06 0.20 -0.04 3.26 1.90 1pwkA16 HIS 55 HB3 -0.38 -0.02 0.13 -0.04 3.20 2.89 1pwkA16 HIS 55 HD2 -0.36 0.01 0.03 -0.04 6.97 6.61 1pwkA16 HIS 55 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 1pwkA16 CYS 56 H 0.00 0.14 -0.28 -0.55 8.50 7.82 1pwkA16 CYS 56 HA -0.05 0.24 0.73 -0.75 4.58 4.75 1pwkA16 CYS 56 HB2 -0.23 -0.10 0.03 -0.04 2.97 2.63 1pwkA16 CYS 56 HB3 -0.09 0.04 0.10 -0.04 2.97 2.97 1pwkA16 ILE 57 H -0.09 0.55 0.37 -0.55 8.25 8.53 1pwkA16 ILE 57 HA 0.01 0.16 0.88 -0.75 4.18 4.47 1pwkA16 ILE 57 HB -0.04 -0.07 -0.03 -0.04 1.89 1.71 1pwkA16 ILE 57 HG12 0.05 0.13 -0.49 -0.04 1.49 1.14 1pwkA16 ILE 57 HG13 0.09 0.26 -0.36 -0.04 1.21 1.16 1pwkA16 ILE 57 HG23 0.13 0.03 0.07 -0.04 0.93 1.11 1pwkA16 ILE 57 HD13 0.21 -0.01 -0.09 -0.04 0.88 0.95 1pwkA16 VAL 58 H 0.06 0.26 0.25 -0.55 8.24 8.25 1pwkA16 VAL 58 HA 0.01 0.18 0.99 -0.75 4.13 4.55 1pwkA16 VAL 58 HB 0.06 0.06 0.17 -0.04 2.12 2.36 1pwkA16 VAL 58 HG13 0.07 -0.00 0.00 -0.04 0.97 0.99 1pwkA16 VAL 58 HG23 0.02 0.05 -0.31 -0.04 0.95 0.68 1pwkA16 GLY 59 H 0.18 0.42 0.30 -0.55 8.43 8.78 1pwkA16 GLY 59 HA2 0.19 0.16 0.61 -0.51 4.01 4.47 1pwkA16 GLY 59 HA3 0.48 -0.01 0.37 -0.51 4.01 4.33 1pwkA16 ARG 60 H 0.12 0.20 0.10 -0.55 8.46 8.33 1pwkA16 ARG 60 HA 0.15 0.26 1.07 -0.75 4.34 5.07 1pwkA16 ARG 60 HB2 0.07 -0.02 0.03 -0.04 1.90 1.94 1pwkA16 ARG 60 HB3 0.06 -0.01 0.20 -0.04 1.80 2.00 1pwkA16 ARG 60 HG2 0.06 0.03 0.07 -0.04 1.67 1.80 1pwkA16 ARG 60 HG3 0.07 0.13 0.04 -0.04 1.67 1.87 1pwkA16 ARG 60 HD2 0.04 0.03 0.02 -0.04 3.22 3.26 1pwkA16 ARG 60 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1pwkA16 SER 61 H 0.29 0.14 -0.15 -0.55 8.46 8.20 1pwkA16 SER 61 HA 0.14 -0.06 0.23 -0.75 4.49 4.04 1pwkA16 SER 61 HB2 0.18 0.04 -0.06 -0.04 3.95 4.06 1pwkA16 SER 61 HB3 0.09 0.19 -0.10 -0.04 3.93 4.06 1pwkA16 GLY 62 H -0.28 -0.07 -0.30 -0.55 8.43 7.23 1pwkA16 GLY 62 HA2 -0.11 0.20 0.39 -0.51 4.01 3.98 1pwkA16 GLY 62 HA3 -0.27 -0.04 0.24 -0.51 4.01 3.44 1pwkA16 ASN 63 H -0.76 -0.02 -0.11 -0.55 8.53 7.10 1pwkA16 ASN 63 HA -0.09 0.16 0.23 -0.75 4.76 4.30 1pwkA16 ASN 63 HB2 -0.03 -0.06 0.15 -0.04 2.88 2.90 1pwkA16 ASN 63 HB3 -0.08 0.36 0.08 -0.04 2.79 3.11 1pwkA16 ASN 63 HD21 -0.14 0.02 -0.07 -0.04 7.03 6.79 1pwkA16 ASN 63 HD22 -0.08 0.06 -0.04 -0.04 7.74 7.64 1pwkA16 PHE 64 H -0.19 0.18 -0.08 -0.55 8.34 7.69 1pwkA16 PHE 64 HA 0.14 0.15 0.50 -0.75 4.62 4.65 1pwkA16 PHE 64 HB2 0.11 0.05 0.07 -0.04 3.15 3.34 1pwkA16 PHE 64 HB3 0.21 0.06 0.09 -0.04 3.06 3.38 1pwkA16 PHE 64 HD2 0.16 0.07 -0.10 -0.04 7.28 7.37 1pwkA16 PHE 64 HE2 0.15 0.01 -0.08 -0.04 7.38 7.43 1pwkA16 PHE 64 HZ 0.10 0.03 -0.18 -0.04 7.32 7.23 1pwkA16 GLY 65 H 0.13 0.36 -0.72 -0.55 8.43 7.66 1pwkA16 GLY 65 HA2 -0.04 0.18 0.74 -0.51 4.01 4.38 1pwkA16 GLY 65 HA3 0.01 0.10 0.19 -0.51 4.01 3.79 1pwkA16 SER 66 H 0.23 0.18 0.07 -0.55 8.46 8.40 1pwkA16 SER 66 HA 0.05 0.26 0.90 -0.75 4.49 4.96 1pwkA16 SER 66 HB2 0.04 0.03 -0.05 -0.04 3.95 3.93 1pwkA16 SER 66 HB3 0.09 0.06 0.08 -0.04 3.93 4.12 1pwkA16 TYR 67 H 0.08 -0.12 -0.11 -0.55 8.29 7.60 1pwkA16 TYR 67 HA -0.02 0.06 0.30 -0.75 4.56 4.14 1pwkA16 TYR 67 HB2 0.03 0.02 0.15 -0.04 3.06 3.21 1pwkA16 TYR 67 HB3 0.01 0.30 -0.08 -0.04 2.98 3.17 1pwkA16 TYR 67 HD2 0.02 -0.13 -0.14 -0.04 7.15 6.85 1pwkA16 TYR 67 HE2 0.12 0.09 -0.11 -0.04 6.85 6.90 1pwkA16 VAL 68 H -0.19 -0.02 -0.06 -0.55 8.24 7.41 1pwkA16 VAL 68 HA -0.58 0.14 0.28 -0.75 4.13 3.21 1pwkA16 VAL 68 HB -0.35 -0.02 -0.04 -0.04 2.12 1.67 1pwkA16 VAL 68 HG13 -0.61 0.02 -0.11 -0.04 0.97 0.23 1pwkA16 VAL 68 HG23 -0.25 -0.05 -0.14 -0.04 0.95 0.48 1pwkA16 THR 69 H -0.25 -0.01 -0.31 -0.55 8.28 7.17 1pwkA16 THR 69 HA -0.47 0.08 0.36 -0.75 4.39 3.60 1pwkA16 THR 69 HB -0.09 -0.04 0.06 -0.04 4.32 4.20 1pwkA16 THR 69 HG23 -0.09 0.01 -0.04 -0.04 1.22 1.05 1pwkA16 HIS 70 H 0.00 0.04 -0.17 -0.55 8.41 7.74 1pwkA16 HIS 70 HA 0.02 0.02 0.23 -0.75 4.63 4.14 1pwkA16 HIS 70 HB2 0.09 0.13 -0.13 -0.04 3.26 3.31 1pwkA16 HIS 70 HB3 0.17 0.16 -0.33 -0.04 3.20 3.15 1pwkA16 HIS 70 HD2 0.09 -0.04 0.03 -0.04 6.97 7.01 1pwkA16 HIS 70 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.65 1pwkA16 GLU 71 H -0.07 -0.19 -0.94 -0.55 8.60 6.85 1pwkA16 GLU 71 HA -0.05 -0.08 0.18 -0.75 4.29 3.58 1pwkA16 GLU 71 HB2 -0.21 0.31 0.10 -0.04 2.09 2.25 1pwkA16 GLU 71 HB3 -0.08 0.02 0.13 -0.04 1.99 2.01 1pwkA16 GLU 71 HG2 -0.06 -0.03 -0.07 -0.04 2.34 2.14 1pwkA16 GLU 71 HG3 -0.09 -0.14 -0.36 -0.04 2.34 1.71 1pwkA16 THR 72 H -0.03 0.16 -0.02 -0.55 8.28 7.84 1pwkA16 THR 72 HA 0.07 0.33 0.77 -0.75 4.39 4.81 1pwkA16 THR 72 HB 0.32 0.14 -0.03 -0.04 4.32 4.71 1pwkA16 THR 72 HG23 -0.03 -0.08 -0.09 -0.04 1.22 0.98 1pwkA16 LYS 73 H 0.07 0.02 0.03 -0.55 8.42 7.99 1pwkA16 LYS 73 HA 0.08 -0.04 0.33 -0.75 4.32 3.94 1pwkA16 LYS 73 HB2 0.28 0.45 0.19 -0.04 1.87 2.75 1pwkA16 LYS 73 HB3 0.18 -0.06 0.08 -0.04 1.79 1.95 1pwkA16 LYS 73 HG2 0.08 0.01 -0.09 -0.04 1.46 1.42 1pwkA16 LYS 73 HG3 0.05 -0.08 -0.05 -0.04 1.46 1.34 1pwkA16 LYS 73 HD2 0.01 -0.06 -0.23 -0.04 1.69 1.37 1pwkA16 LYS 73 HD3 0.04 -0.31 -0.83 -0.04 1.68 0.54 1pwkA16 LYS 73 HE2 -0.00 0.32 -0.27 -0.04 2.99 3.00 1pwkA16 LYS 73 HE3 0.07 0.32 -0.36 -0.04 2.99 2.97 1pwkA16 HIS 74 H 0.36 0.26 -1.06 -0.55 8.41 7.43 1pwkA16 HIS 74 HA 0.15 0.38 0.90 -0.75 4.63 5.31 1pwkA16 HIS 74 HB2 0.11 -0.01 0.15 -0.04 3.26 3.48 1pwkA16 HIS 74 HB3 0.15 -0.14 0.12 -0.04 3.20 3.29 1pwkA16 HIS 74 HD2 0.06 -0.20 0.04 -0.04 6.97 6.83 1pwkA16 HIS 74 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 1pwkA16 PHE 75 H -0.07 0.32 0.12 -0.55 8.34 8.17 1pwkA16 PHE 75 HA 0.29 0.14 0.90 -0.75 4.62 5.20 1pwkA16 PHE 75 HB2 0.13 0.06 0.07 -0.04 3.15 3.37 1pwkA16 PHE 75 HB3 0.18 0.08 -0.13 -0.04 3.06 3.14 1pwkA16 PHE 75 HD2 0.11 -0.06 -0.32 -0.04 7.28 6.97 1pwkA16 PHE 75 HE2 -0.14 0.02 -0.16 -0.04 7.38 7.06 1pwkA16 PHE 75 HZ -0.10 0.01 -0.12 -0.04 7.32 7.07 1pwkA16 ILE 76 H 0.21 0.90 0.43 -0.55 8.25 9.24 1pwkA16 ILE 76 HA -0.12 0.11 0.87 -0.75 4.18 4.29 1pwkA16 ILE 76 HB -0.07 -0.10 -0.09 -0.04 1.89 1.59 1pwkA16 ILE 76 HG12 -0.21 -0.07 -0.04 -0.04 1.49 1.12 1pwkA16 ILE 76 HG13 -1.11 0.10 -0.12 -0.04 1.21 0.05 1pwkA16 ILE 76 HG23 -0.08 0.06 -0.11 -0.04 0.93 0.76 1pwkA16 ILE 76 HD13 -0.20 0.06 0.30 -0.04 0.88 1.00 1pwkA16 TYR 77 H -0.29 0.50 0.40 -0.55 8.29 8.34 1pwkA16 TYR 77 HA -0.37 0.23 0.96 -0.75 4.56 4.62 1pwkA16 TYR 77 HB2 -0.15 -0.10 0.08 -0.04 3.06 2.85 1pwkA16 TYR 77 HB3 -0.13 0.04 0.13 -0.04 2.98 2.98 1pwkA16 TYR 77 HD2 -0.07 -0.09 -0.39 -0.04 7.15 6.56 1pwkA16 TYR 77 HE2 -0.12 -0.02 -0.08 -0.04 6.85 6.59 1pwkA16 PHE 78 H -0.01 0.87 0.45 -0.55 8.34 9.10 1pwkA16 PHE 78 HA 0.10 0.00 0.85 -0.75 4.62 4.81 1pwkA16 PHE 78 HB2 0.01 -0.04 -0.04 -0.04 3.15 3.03 1pwkA16 PHE 78 HB3 0.04 0.05 -0.02 -0.04 3.06 3.09 1pwkA16 PHE 78 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 1pwkA16 PHE 78 HE2 -0.02 0.01 -0.15 -0.04 7.38 7.18 1pwkA16 PHE 78 HZ 0.01 -0.11 -0.20 -0.04 7.32 6.98 1pwkA16 TYR 79 H 0.32 0.41 0.18 -0.55 8.29 8.64 1pwkA16 TYR 79 HA 0.12 0.22 1.11 -0.75 4.56 5.25 1pwkA16 TYR 79 HB2 0.10 -0.07 -0.13 -0.04 3.06 2.92 1pwkA16 TYR 79 HB3 0.08 0.18 0.11 -0.04 2.98 3.31 1pwkA16 TYR 79 HD2 0.08 -0.02 -0.03 -0.04 7.15 7.15 1pwkA16 TYR 79 HE2 0.07 -0.01 -0.26 -0.04 6.85 6.61 1pwkA16 LEU 80 H -0.30 0.85 0.17 -0.55 8.37 8.55 1pwkA16 LEU 80 HA -0.13 0.03 1.08 -0.75 4.35 4.58 1pwkA16 LEU 80 HB2 -0.07 -0.03 0.21 -0.04 1.64 1.71 1pwkA16 LEU 80 HB3 -0.07 0.05 0.18 -0.04 1.64 1.76 1pwkA16 LEU 80 HG -0.03 0.05 -0.05 -0.04 1.64 1.57 1pwkA16 LEU 80 HD13 0.06 0.03 -0.42 -0.04 0.93 0.56 1pwkA16 LEU 80 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.84 1pwkA16 GLY 81 H -0.35 0.19 -0.06 -0.55 8.43 7.66 1pwkA16 GLY 81 HA2 -0.15 0.08 0.38 -0.51 4.01 3.81 1pwkA16 GLY 81 HA3 -0.15 0.11 0.49 -0.51 4.01 3.96 1pwkA16 GLN 82 H -0.19 0.46 0.44 -0.55 8.47 8.64 1pwkA16 GLN 82 HA 0.06 0.23 0.88 -0.75 4.36 4.77 1pwkA16 GLN 82 HB2 -0.01 0.01 0.07 -0.04 2.15 2.19 1pwkA16 GLN 82 HB3 0.05 -0.00 0.11 -0.04 2.02 2.14 1pwkA16 GLN 82 HG2 0.04 0.07 -0.07 -0.04 2.40 2.40 1pwkA16 GLN 82 HG3 -0.01 -0.07 -0.19 -0.04 2.39 2.08 1pwkA16 GLN 82 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 1pwkA16 GLN 82 HE22 0.02 0.00 0.00 -0.04 7.69 7.68 1pwkA16 VAL 83 H -0.20 0.29 0.08 -0.55 8.24 7.86 1pwkA16 VAL 83 HA 0.12 0.22 1.05 -0.75 4.13 4.77 1pwkA16 VAL 83 HB 0.00 -0.07 0.08 -0.04 2.12 2.09 1pwkA16 VAL 83 HG13 0.09 -0.03 0.03 -0.04 0.97 1.03 1pwkA16 VAL 83 HG23 0.00 0.03 0.01 -0.04 0.95 0.96 1pwkA16 ALA 84 H 0.26 0.79 0.41 -0.55 8.40 9.31 1pwkA16 ALA 84 HA 0.35 0.28 1.16 -0.75 4.34 5.37 1pwkA16 ALA 84 HB3 0.43 -0.04 0.03 -0.04 1.41 1.79 1pwkA16 ILE 85 H 0.14 0.71 0.33 -0.55 8.25 8.87 1pwkA16 ILE 85 HA -0.12 0.22 1.17 -0.75 4.18 4.70 1pwkA16 ILE 85 HB 0.18 -0.07 0.05 -0.04 1.89 2.01 1pwkA16 ILE 85 HG12 0.02 0.09 0.11 -0.04 1.49 1.67 1pwkA16 ILE 85 HG13 0.06 -0.12 -0.15 -0.04 1.21 0.97 1pwkA16 ILE 85 HG23 0.07 0.04 -0.13 -0.04 0.93 0.87 1pwkA16 ILE 85 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 1pwkA16 LEU 86 H -0.28 0.70 0.42 -0.55 8.37 8.66 1pwkA16 LEU 86 HA -0.92 0.23 1.13 -0.75 4.35 4.03 1pwkA16 LEU 86 HB2 -0.90 0.04 0.12 -0.04 1.64 0.85 1pwkA16 LEU 86 HB3 -1.30 -0.01 -0.04 -0.04 1.64 0.25 1pwkA16 LEU 86 HG -0.21 -0.04 0.04 -0.04 1.64 1.39 1pwkA16 LEU 86 HD13 -0.16 0.01 -0.08 -0.04 0.93 0.65 1pwkA16 LEU 86 HD23 -0.85 0.02 -0.22 -0.04 0.89 -0.20 1pwkA16 LEU 87 H -0.38 0.48 0.27 -0.55 8.37 8.19 1pwkA16 LEU 87 HA 0.06 0.04 0.19 -0.75 4.35 3.89 1pwkA16 LEU 87 HB2 -0.19 0.16 -0.14 -0.04 1.64 1.43 1pwkA16 LEU 87 HB3 -0.18 -0.03 -0.12 -0.04 1.64 1.27 1pwkA16 LEU 87 HG -0.25 -0.09 -0.05 -0.04 1.64 1.21 1pwkA16 LEU 87 HD13 -1.19 0.02 -0.13 -0.04 0.93 -0.41 1pwkA16 LEU 87 HD23 -0.16 -0.01 -0.35 -0.04 0.89 0.34 1pwkA16 PHE 88 H 0.18 0.05 0.04 -0.55 8.34 8.06 1pwkA16 PHE 88 HA 0.41 0.08 0.60 -0.75 4.62 4.97 1pwkA16 PHE 88 HB2 0.19 0.20 0.11 -0.04 3.15 3.61 1pwkA16 PHE 88 HB3 0.25 0.00 0.03 -0.04 3.06 3.30 1pwkA16 PHE 88 HD2 -0.05 -0.08 -0.31 -0.04 7.28 6.80 1pwkA16 PHE 88 HE2 -0.06 0.05 -0.12 -0.04 7.38 7.21 1pwkA16 PHE 88 HZ -0.17 -0.01 -0.08 -0.04 7.32 7.02 1pwkA16 LYS 89 H 0.10 0.35 0.28 -0.55 8.42 8.61 1pwkA16 LYS 89 HA -0.32 0.19 0.92 -0.75 4.32 4.36 1pwkA16 LYS 89 HB2 -0.49 0.05 0.22 -0.04 1.87 1.61 1pwkA16 LYS 89 HB3 -0.44 -0.11 0.08 -0.04 1.79 1.28 1pwkA16 LYS 89 HG2 -2.02 -0.09 -0.12 -0.04 1.46 -0.81 1pwkA16 LYS 89 HG3 -2.48 -0.03 -0.04 -0.04 1.46 -1.14 1pwkA16 LYS 89 HD2 -0.60 -0.04 -0.05 -0.04 1.69 0.96 1pwkA16 LYS 89 HD3 -0.64 0.16 0.05 -0.04 1.68 1.21 1pwkA16 LYS 89 HE2 -0.40 0.14 -0.58 -0.04 2.99 2.11 1pwkA16 LYS 89 HE3 -1.84 -0.18 -0.35 -0.04 2.99 0.58 1pwkA16 SER 90 H -0.15 0.23 0.21 -0.55 8.46 8.20 1pwkA16 SER 90 HA -0.09 0.27 0.64 -0.75 4.49 4.56 1pwkA16 SER 90 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 1pwkA16 SER 90 HB3 -0.08 0.06 0.20 -0.04 3.93 4.07 1pwkA16 GLY 91 H -0.15 -0.06 -0.71 -0.55 8.43 6.96 1pwkA16 GLY 91 HA2 -0.07 0.25 0.78 -0.51 4.01 4.46 1pwkA16 GLY 91 HA3 -0.11 0.01 0.15 -0.51 4.01 3.55