============================================================================= 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 0.452 4.273 -11.960 -99.200 -91.000 TYR 41 0.840 1.038 -0.869 -10.557 -99.200 -91.000 PHE 46 1.000 -0.075 -7.062 -3.224 -99.200 -91.000 TYR 50 0.840 1.608 -11.306 -4.514 -99.200 -91.000 TRP 54 1.040 -4.302 -10.731 -2.555 -99.200 -91.000 TRP6 54 1.020 -3.846 -11.561 -0.399 -99.200 -91.000 HIS 55 0.900 -11.536 -7.858 -1.059 -99.200 -91.000 PHE 64 1.000 -9.161 3.118 6.307 -99.200 -91.000 TYR 67 0.840 -13.864 -1.774 13.274 -99.200 -91.000 HIS 70 0.900 -16.792 -8.640 8.428 -99.200 -91.000 HIS 74 0.900 -3.281 -15.955 4.454 -99.200 -91.000 PHE 75 1.000 -6.235 -9.882 9.456 -99.200 -91.000 TYR 77 0.840 -5.284 -0.067 9.075 -99.200 -91.000 PHE 78 1.000 0.498 -0.664 3.828 -99.200 -91.000 TYR 79 0.840 -2.765 3.642 10.255 -99.200 -91.000 PHE 88 1.000 -9.704 -6.834 3.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA17 MET 1 HA 0.00 -0.06 0.20 -0.75 4.52 3.91 1pwkA17 MET 1 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 1pwkA17 MET 1 HB3 0.00 0.02 -0.02 -0.04 2.03 1.99 1pwkA17 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.61 1pwkA17 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1pwkA17 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1pwkA17 SER 2 H 0.00 0.12 0.07 -0.55 8.46 8.11 1pwkA17 SER 2 HA 0.00 -0.01 0.31 -0.75 4.49 4.03 1pwkA17 SER 2 HB2 0.00 0.25 -0.07 -0.04 3.95 4.09 1pwkA17 SER 2 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 1pwkA17 ASP 3 H 0.01 0.04 -0.33 -0.55 8.40 7.57 1pwkA17 ASP 3 HA 0.01 -0.06 0.28 -0.75 4.63 4.11 1pwkA17 ASP 3 HB2 0.01 -0.03 -0.08 -0.04 2.71 2.57 1pwkA17 ASP 3 HB3 0.01 0.22 0.05 -0.04 2.70 2.93 1pwkA17 ARG 4 H 0.01 0.13 -0.12 -0.55 8.46 7.92 1pwkA17 ARG 4 HA 0.01 0.09 0.70 -0.75 4.34 4.38 1pwkA17 ARG 4 HB2 0.00 -0.05 0.14 -0.04 1.90 1.95 1pwkA17 ARG 4 HB3 0.00 0.17 -0.16 -0.04 1.80 1.78 1pwkA17 ARG 4 HG2 0.00 0.14 -0.10 -0.04 1.67 1.67 1pwkA17 ARG 4 HG3 0.00 -0.07 0.13 -0.04 1.67 1.69 1pwkA17 ARG 4 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.15 1pwkA17 ARG 4 HD3 -0.00 -0.08 0.03 -0.04 3.22 3.13 1pwkA17 LYS 5 H 0.02 0.08 0.05 -0.55 8.42 8.01 1pwkA17 LYS 5 HA 0.01 0.31 0.90 -0.75 4.32 4.78 1pwkA17 LYS 5 HB2 0.02 -0.06 0.16 -0.04 1.87 1.95 1pwkA17 LYS 5 HB3 0.01 0.09 -0.05 -0.04 1.79 1.80 1pwkA17 LYS 5 HG2 0.02 0.06 -0.12 -0.04 1.46 1.38 1pwkA17 LYS 5 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.34 1pwkA17 LYS 5 HD2 0.04 0.03 -0.20 -0.04 1.69 1.52 1pwkA17 LYS 5 HD3 0.04 -0.23 -0.54 -0.04 1.68 0.91 1pwkA17 LYS 5 HE2 0.04 0.06 -0.09 -0.04 2.99 2.96 1pwkA17 LYS 5 HE3 0.05 -0.06 -0.07 -0.04 2.99 2.87 1pwkA17 ALA 6 H 0.03 0.00 0.09 -0.55 8.40 7.98 1pwkA17 ALA 6 HA 0.08 0.15 0.66 -0.75 4.34 4.49 1pwkA17 ALA 6 HB3 0.09 -0.01 0.11 -0.04 1.41 1.56 1pwkA17 VAL 7 H 0.10 0.23 0.16 -0.55 8.24 8.18 1pwkA17 VAL 7 HA -0.02 0.19 0.98 -0.75 4.13 4.52 1pwkA17 VAL 7 HB -0.22 -0.10 0.17 -0.04 2.12 1.92 1pwkA17 VAL 7 HG13 -0.22 0.02 -0.02 -0.04 0.97 0.71 1pwkA17 VAL 7 HG23 -0.06 0.02 -0.22 -0.04 0.95 0.64 1pwkA17 ILE 8 H 0.01 0.19 0.09 -0.55 8.25 7.99 1pwkA17 ILE 8 HA 0.10 -0.03 0.56 -0.75 4.18 4.05 1pwkA17 ILE 8 HB 0.00 0.06 0.03 -0.04 1.89 1.94 1pwkA17 ILE 8 HG12 0.02 0.03 0.05 -0.04 1.49 1.54 1pwkA17 ILE 8 HG13 -0.01 0.03 0.01 -0.04 1.21 1.21 1pwkA17 ILE 8 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 1pwkA17 ILE 8 HD13 0.03 -0.00 -0.00 -0.04 0.88 0.86 1pwkA17 LYS 9 H 0.08 0.17 0.31 -0.55 8.42 8.43 1pwkA17 LYS 9 HA 0.04 0.19 0.87 -0.75 4.32 4.66 1pwkA17 LYS 9 HB2 0.18 0.04 -0.14 -0.04 1.87 1.92 1pwkA17 LYS 9 HB3 0.28 0.04 0.16 -0.04 1.79 2.23 1pwkA17 LYS 9 HG2 0.55 -0.10 -0.09 -0.04 1.46 1.78 1pwkA17 LYS 9 HG3 0.25 0.01 -0.21 -0.04 1.46 1.46 1pwkA17 LYS 9 HD2 0.06 0.03 0.10 -0.04 1.69 1.84 1pwkA17 LYS 9 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1pwkA17 LYS 9 HE2 0.03 0.02 -0.02 -0.04 2.99 2.99 1pwkA17 LYS 9 HE3 0.11 -0.06 -0.06 -0.04 2.99 2.94 1pwkA17 ASN 10 H 0.16 0.41 0.41 -0.55 8.53 8.96 1pwkA17 ASN 10 HA 0.02 0.20 0.74 -0.75 4.76 4.96 1pwkA17 ASN 10 HB2 0.16 -0.01 -0.02 -0.04 2.88 2.97 1pwkA17 ASN 10 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1pwkA17 ASN 10 HD21 0.09 -0.03 0.04 -0.04 7.03 7.08 1pwkA17 ASN 10 HD22 0.05 0.02 0.00 -0.04 7.74 7.78 1pwkA17 ALA 11 H -0.16 0.34 0.25 -0.55 8.40 8.28 1pwkA17 ALA 11 HA -0.26 0.19 0.66 -0.75 4.34 4.17 1pwkA17 ALA 11 HB3 -0.08 0.00 -0.04 -0.04 1.41 1.25 1pwkA17 ASP 12 H -0.21 0.20 0.18 -0.55 8.40 8.02 1pwkA17 ASP 12 HA -0.13 0.04 0.50 -0.75 4.63 4.27 1pwkA17 ASP 12 HB2 -0.27 0.23 0.07 -0.04 2.71 2.70 1pwkA17 ASP 12 HB3 -0.33 -0.07 0.16 -0.04 2.70 2.42 1pwkA17 MET 13 H -0.10 0.05 0.13 -0.55 8.47 8.00 1pwkA17 MET 13 HA -0.33 0.30 0.63 -0.75 4.52 4.37 1pwkA17 MET 13 HB2 0.11 0.09 0.20 -0.04 2.15 2.51 1pwkA17 MET 13 HB3 0.16 0.13 -0.08 -0.04 2.03 2.20 1pwkA17 MET 13 HG2 -0.03 -0.08 -0.09 -0.04 2.63 2.39 1pwkA17 MET 13 HG3 -0.03 -0.26 0.00 -0.04 2.56 2.22 1pwkA17 MET 13 HE3 0.33 0.04 -0.38 -0.04 2.10 2.05 1pwkA17 SER 14 H -0.09 0.23 0.08 -0.55 8.46 8.13 1pwkA17 SER 14 HA -0.04 0.15 0.39 -0.75 4.49 4.24 1pwkA17 SER 14 HB2 -0.00 0.18 0.35 -0.04 3.95 4.44 1pwkA17 SER 14 HB3 -0.01 0.05 0.18 -0.04 3.93 4.11 1pwkA17 GLU 15 H -0.05 0.01 -0.84 -0.55 8.60 7.18 1pwkA17 GLU 15 HA -0.06 -0.05 0.32 -0.75 4.29 3.75 1pwkA17 GLU 15 HB2 -0.04 0.35 0.40 -0.04 2.09 2.76 1pwkA17 GLU 15 HB3 -0.05 0.00 0.09 -0.04 1.99 1.99 1pwkA17 GLU 15 HG2 -0.05 -0.05 -0.10 -0.04 2.34 2.10 1pwkA17 GLU 15 HG3 -0.04 -0.12 -0.65 -0.04 2.34 1.48 1pwkA17 ASP 16 H -0.03 0.26 -0.69 -0.55 8.40 7.40 1pwkA17 ASP 16 HA -0.03 0.12 0.38 -0.75 4.63 4.35 1pwkA17 ASP 16 HB2 -0.01 0.09 0.08 -0.04 2.71 2.83 1pwkA17 ASP 16 HB3 0.00 0.04 0.05 -0.04 2.70 2.76 1pwkA17 MET 17 H -0.04 0.06 -0.43 -0.55 8.47 7.51 1pwkA17 MET 17 HA -0.11 0.21 0.69 -0.75 4.52 4.55 1pwkA17 MET 17 HB2 -0.08 -0.01 0.05 -0.04 2.15 2.07 1pwkA17 MET 17 HB3 -0.14 0.01 -0.08 -0.04 2.03 1.78 1pwkA17 MET 17 HG2 -0.25 0.06 -0.02 -0.04 2.63 2.38 1pwkA17 MET 17 HG3 -0.45 0.05 -0.03 -0.04 2.56 2.10 1pwkA17 MET 17 HE3 0.06 -0.07 0.09 -0.04 2.10 2.14 1pwkA17 GLN 18 H -0.08 0.01 -0.24 -0.55 8.47 7.61 1pwkA17 GLN 18 HA -0.22 0.06 0.38 -0.75 4.36 3.83 1pwkA17 GLN 18 HB2 -0.10 0.19 0.12 -0.04 2.15 2.31 1pwkA17 GLN 18 HB3 -0.15 0.05 0.09 -0.04 2.02 1.96 1pwkA17 GLN 18 HG2 -0.09 0.04 0.05 -0.04 2.40 2.35 1pwkA17 GLN 18 HG3 -0.08 -0.20 0.06 -0.04 2.39 2.13 1pwkA17 GLN 18 HE21 -0.06 0.07 -0.06 -0.04 6.97 6.89 1pwkA17 GLN 18 HE22 -0.07 0.05 -0.00 -0.04 7.69 7.62 1pwkA17 GLN 19 H -0.09 0.27 -0.59 -0.55 8.47 7.51 1pwkA17 GLN 19 HA -0.10 0.13 0.58 -0.75 4.36 4.21 1pwkA17 GLN 19 HB2 -0.06 0.12 0.11 -0.04 2.15 2.29 1pwkA17 GLN 19 HB3 -0.05 0.02 0.00 -0.04 2.02 1.95 1pwkA17 GLN 19 HG2 -0.06 0.19 -0.02 -0.04 2.40 2.47 1pwkA17 GLN 19 HG3 -0.04 0.02 -0.03 -0.04 2.39 2.29 1pwkA17 GLN 19 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.88 1pwkA17 GLN 19 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 1pwkA17 ASP 20 H -0.07 0.41 -0.04 -0.55 8.40 8.15 1pwkA17 ASP 20 HA -0.05 0.06 0.44 -0.75 4.63 4.33 1pwkA17 ASP 20 HB2 -0.16 0.00 0.15 -0.04 2.71 2.66 1pwkA17 ASP 20 HB3 -0.14 0.00 0.10 -0.04 2.70 2.62 1pwkA17 ALA 21 H -0.09 0.34 -0.63 -0.55 8.40 7.47 1pwkA17 ALA 21 HA 0.11 0.08 0.46 -0.75 4.34 4.23 1pwkA17 ALA 21 HB3 -0.23 -0.02 -0.01 -0.04 1.41 1.10 1pwkA17 VAL 22 H -0.26 0.43 -0.20 -0.55 8.24 7.66 1pwkA17 VAL 22 HA -0.12 0.02 0.34 -0.75 4.13 3.62 1pwkA17 VAL 22 HB -0.12 0.12 0.14 -0.04 2.12 2.21 1pwkA17 VAL 22 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 1pwkA17 VAL 22 HG23 -0.36 -0.03 0.10 -0.04 0.95 0.62 1pwkA17 ASP 23 H -0.06 0.34 -0.56 -0.55 8.40 7.57 1pwkA17 ASP 23 HA -0.01 0.10 0.65 -0.75 4.63 4.62 1pwkA17 ASP 23 HB2 -0.03 0.04 0.13 -0.04 2.71 2.81 1pwkA17 ASP 23 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 1pwkA17 CYS 24 H -0.00 0.68 -0.06 -0.55 8.50 8.57 1pwkA17 CYS 24 HA -0.05 0.01 0.40 -0.75 4.58 4.18 1pwkA17 CYS 24 HB2 0.12 0.06 0.19 -0.04 2.97 3.30 1pwkA17 CYS 24 HB3 -0.00 -0.08 0.09 -0.04 2.97 2.94 1pwkA17 ALA 25 H 0.03 0.20 -0.96 -0.55 8.40 7.13 1pwkA17 ALA 25 HA 0.07 0.07 0.60 -0.75 4.34 4.31 1pwkA17 ALA 25 HB3 0.21 0.04 -0.02 -0.04 1.41 1.59 1pwkA17 THR 26 H 0.04 0.32 -0.14 -0.55 8.28 7.95 1pwkA17 THR 26 HA 0.04 0.07 0.53 -0.75 4.39 4.28 1pwkA17 THR 26 HB 0.01 0.02 0.24 -0.04 4.32 4.55 1pwkA17 THR 26 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.18 1pwkA17 GLN 27 H 0.01 0.82 0.02 -0.55 8.47 8.78 1pwkA17 GLN 27 HA 0.01 0.11 0.54 -0.75 4.36 4.27 1pwkA17 GLN 27 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 1pwkA17 GLN 27 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 1pwkA17 GLN 27 HG2 -0.00 0.22 0.03 -0.04 2.40 2.60 1pwkA17 GLN 27 HG3 -0.00 -0.02 -0.05 -0.04 2.39 2.28 1pwkA17 GLN 27 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1pwkA17 GLN 27 HE22 0.00 0.03 -0.08 -0.04 7.69 7.60 1pwkA17 ALA 28 H 0.03 0.29 -0.39 -0.55 8.40 7.78 1pwkA17 ALA 28 HA 0.28 0.03 0.44 -0.75 4.34 4.33 1pwkA17 ALA 28 HB3 0.11 -0.02 0.18 -0.04 1.41 1.64 1pwkA17 MET 29 H 0.07 0.36 -0.43 -0.55 8.47 7.92 1pwkA17 MET 29 HA 0.09 0.22 0.62 -0.75 4.52 4.70 1pwkA17 MET 29 HB2 0.06 -0.08 0.15 -0.04 2.15 2.23 1pwkA17 MET 29 HB3 0.05 0.07 0.18 -0.04 2.03 2.28 1pwkA17 MET 29 HG2 0.04 -0.08 0.01 -0.04 2.63 2.56 1pwkA17 MET 29 HG3 0.04 0.03 -0.09 -0.04 2.56 2.50 1pwkA17 MET 29 HE3 0.03 -0.01 0.03 -0.04 2.10 2.11 1pwkA17 GLU 30 H 0.03 0.07 -0.62 -0.55 8.60 7.53 1pwkA17 GLU 30 HA 0.01 0.07 0.60 -0.75 4.29 4.22 1pwkA17 GLU 30 HB2 0.01 0.07 0.14 -0.04 2.09 2.26 1pwkA17 GLU 30 HB3 0.00 -0.05 0.24 -0.04 1.99 2.14 1pwkA17 GLU 30 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.21 1pwkA17 GLU 30 HG3 -0.02 0.00 -0.21 -0.04 2.34 2.07 1pwkA17 LYS 31 H -0.03 0.66 -0.02 -0.55 8.42 8.48 1pwkA17 LYS 31 HA -0.15 0.09 0.62 -0.75 4.32 4.13 1pwkA17 LYS 31 HB2 -0.30 0.02 0.09 -0.04 1.87 1.64 1pwkA17 LYS 31 HB3 -0.51 -0.08 0.05 -0.04 1.79 1.21 1pwkA17 LYS 31 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.28 1pwkA17 LYS 31 HG3 -0.05 0.09 0.08 -0.04 1.46 1.54 1pwkA17 LYS 31 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.60 1pwkA17 LYS 31 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.51 1pwkA17 LYS 31 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1pwkA17 LYS 31 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1pwkA17 TYR 32 H 0.03 0.45 -0.18 -0.55 8.29 8.04 1pwkA17 TYR 32 HA 0.03 0.11 0.87 -0.75 4.56 4.81 1pwkA17 TYR 32 HB2 0.10 0.19 0.11 -0.04 3.06 3.42 1pwkA17 TYR 32 HB3 0.04 -0.33 0.01 -0.04 2.98 2.66 1pwkA17 TYR 32 HD2 0.14 -0.01 0.01 -0.04 7.15 7.25 1pwkA17 TYR 32 HE2 -0.42 0.01 -0.04 -0.04 6.85 6.36 1pwkA17 ASN 33 H 0.15 0.18 0.08 -0.55 8.53 8.39 1pwkA17 ASN 33 HA 0.08 0.26 0.89 -0.75 4.76 5.24 1pwkA17 ASN 33 HB2 0.05 -0.02 0.04 -0.04 2.88 2.92 1pwkA17 ASN 33 HB3 0.04 -0.00 0.17 -0.04 2.79 2.96 1pwkA17 ASN 33 HD21 0.02 0.07 -0.06 -0.04 7.03 7.02 1pwkA17 ASN 33 HD22 0.03 -0.06 -0.03 -0.04 7.74 7.64 1pwkA17 ILE 34 H 0.11 0.08 -0.10 -0.55 8.25 7.78 1pwkA17 ILE 34 HA 0.02 0.26 0.60 -0.75 4.18 4.31 1pwkA17 ILE 34 HB -0.02 -0.42 0.02 -0.04 1.89 1.43 1pwkA17 ILE 34 HG12 0.06 0.04 0.06 -0.04 1.49 1.60 1pwkA17 ILE 34 HG13 0.02 -0.04 0.06 -0.04 1.21 1.21 1pwkA17 ILE 34 HG23 -0.02 0.05 0.08 -0.04 0.93 1.00 1pwkA17 ILE 34 HD13 -0.11 0.05 0.02 -0.04 0.88 0.79 1pwkA17 GLU 35 H 0.05 0.12 -0.18 -0.55 8.60 8.05 1pwkA17 GLU 35 HA 0.02 0.09 0.30 -0.75 4.29 3.94 1pwkA17 GLU 35 HB2 0.00 0.28 0.38 -0.04 2.09 2.71 1pwkA17 GLU 35 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.96 1pwkA17 GLU 35 HG2 0.02 -0.01 -0.13 -0.04 2.34 2.17 1pwkA17 GLU 35 HG3 0.02 0.08 -0.70 -0.04 2.34 1.70 1pwkA17 LYS 36 H -0.01 0.52 -0.75 -0.55 8.42 7.63 1pwkA17 LYS 36 HA -0.02 0.19 0.61 -0.75 4.32 4.34 1pwkA17 LYS 36 HB2 -0.02 0.10 0.08 -0.04 1.87 1.99 1pwkA17 LYS 36 HB3 -0.03 0.01 0.03 -0.04 1.79 1.77 1pwkA17 LYS 36 HG2 -0.03 -0.04 -0.08 -0.04 1.46 1.28 1pwkA17 LYS 36 HG3 -0.03 0.02 0.09 -0.04 1.46 1.50 1pwkA17 LYS 36 HD2 -0.02 0.04 0.02 -0.04 1.69 1.68 1pwkA17 LYS 36 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1pwkA17 LYS 36 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1pwkA17 LYS 36 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1pwkA17 ASP 37 H -0.03 0.02 -0.22 -0.55 8.40 7.63 1pwkA17 ASP 37 HA -0.07 0.24 0.69 -0.75 4.63 4.74 1pwkA17 ASP 37 HB2 -0.16 -0.09 0.05 -0.04 2.71 2.47 1pwkA17 ASP 37 HB3 -0.38 0.10 0.02 -0.04 2.70 2.40 1pwkA17 ILE 38 H 0.03 -0.02 -0.45 -0.55 8.25 7.25 1pwkA17 ILE 38 HA 0.19 0.17 0.39 -0.75 4.18 4.19 1pwkA17 ILE 38 HB 0.04 0.17 -0.05 -0.04 1.89 2.01 1pwkA17 ILE 38 HG12 0.07 -0.45 -0.04 -0.04 1.49 1.02 1pwkA17 ILE 38 HG13 0.07 0.15 -0.05 -0.04 1.21 1.35 1pwkA17 ILE 38 HG23 0.08 0.03 -0.09 -0.04 0.93 0.91 1pwkA17 ILE 38 HD13 0.22 -0.03 -0.29 -0.04 0.88 0.73 1pwkA17 ALA 39 H 0.01 0.14 -0.48 -0.55 8.40 7.53 1pwkA17 ALA 39 HA -0.02 0.14 0.51 -0.75 4.34 4.22 1pwkA17 ALA 39 HB3 -0.02 0.11 0.12 -0.04 1.41 1.57 1pwkA17 ALA 40 H 0.01 0.04 -0.50 -0.55 8.40 7.41 1pwkA17 ALA 40 HA 0.01 0.14 0.62 -0.75 4.34 4.36 1pwkA17 ALA 40 HB3 -0.02 0.07 0.13 -0.04 1.41 1.55 1pwkA17 TYR 41 H 0.13 0.30 -0.37 -0.55 8.29 7.81 1pwkA17 TYR 41 HA 0.03 0.12 0.61 -0.75 4.56 4.57 1pwkA17 TYR 41 HB2 -0.01 0.06 0.11 -0.04 3.06 3.17 1pwkA17 TYR 41 HB3 0.09 0.02 0.14 -0.04 2.98 3.19 1pwkA17 TYR 41 HD2 0.26 -0.04 0.09 -0.04 7.15 7.42 1pwkA17 TYR 41 HE2 0.11 0.01 -0.04 -0.04 6.85 6.89 1pwkA17 ILE 42 H 0.06 0.25 -0.31 -0.55 8.25 7.70 1pwkA17 ILE 42 HA -0.02 0.14 0.61 -0.75 4.18 4.15 1pwkA17 ILE 42 HB -0.14 0.07 0.08 -0.04 1.89 1.87 1pwkA17 ILE 42 HG12 -0.08 -0.04 -0.12 -0.04 1.49 1.21 1pwkA17 ILE 42 HG13 -0.04 0.02 0.05 -0.04 1.21 1.20 1pwkA17 ILE 42 HG23 -0.63 -0.03 -0.09 -0.04 0.93 0.14 1pwkA17 ILE 42 HD13 -0.00 -0.03 -0.15 -0.04 0.88 0.65 1pwkA17 LYS 43 H 0.01 0.20 -0.39 -0.55 8.42 7.69 1pwkA17 LYS 43 HA 0.02 0.01 0.58 -0.75 4.32 4.18 1pwkA17 LYS 43 HB2 -0.03 0.12 0.21 -0.04 1.87 2.13 1pwkA17 LYS 43 HB3 0.01 -0.01 0.23 -0.04 1.79 1.98 1pwkA17 LYS 43 HG2 0.01 -0.07 -0.10 -0.04 1.46 1.26 1pwkA17 LYS 43 HG3 -0.02 0.22 0.20 -0.04 1.46 1.82 1pwkA17 LYS 43 HD2 -0.09 -0.02 0.04 -0.04 1.69 1.58 1pwkA17 LYS 43 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.57 1pwkA17 LYS 43 HE2 -0.28 0.13 0.05 -0.04 2.99 2.84 1pwkA17 LYS 43 HE3 -0.16 -0.02 -0.00 -0.04 2.99 2.76 1pwkA17 LYS 44 H 0.11 0.23 -0.41 -0.55 8.42 7.79 1pwkA17 LYS 44 HA 0.11 0.10 0.60 -0.75 4.32 4.38 1pwkA17 LYS 44 HB2 0.10 -0.03 0.07 -0.04 1.87 1.96 1pwkA17 LYS 44 HB3 0.08 0.08 0.15 -0.04 1.79 2.05 1pwkA17 LYS 44 HG2 0.14 -0.02 0.09 -0.04 1.46 1.62 1pwkA17 LYS 44 HG3 0.25 -0.17 0.20 -0.04 1.46 1.70 1pwkA17 LYS 44 HD2 0.39 -0.01 -0.02 -0.04 1.69 2.01 1pwkA17 LYS 44 HD3 0.23 0.02 -0.68 -0.04 1.68 1.21 1pwkA17 LYS 44 HE2 0.13 -0.00 -0.08 -0.04 2.99 2.99 1pwkA17 LYS 44 HE3 0.10 -0.03 -0.08 -0.04 2.99 2.95 1pwkA17 GLU 45 H 0.19 0.18 -0.48 -0.55 8.60 7.94 1pwkA17 GLU 45 HA 0.17 0.11 0.44 -0.75 4.29 4.26 1pwkA17 GLU 45 HB2 0.09 0.14 0.18 -0.04 2.09 2.45 1pwkA17 GLU 45 HB3 0.12 -0.04 0.14 -0.04 1.99 2.16 1pwkA17 GLU 45 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.20 1pwkA17 GLU 45 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 1pwkA17 PHE 46 H 0.33 0.18 -0.60 -0.55 8.34 7.70 1pwkA17 PHE 46 HA -0.14 0.16 0.50 -0.75 4.62 4.38 1pwkA17 PHE 46 HB2 -0.11 0.16 0.18 -0.04 3.15 3.34 1pwkA17 PHE 46 HB3 -0.61 -0.05 -0.10 -0.04 3.06 2.26 1pwkA17 PHE 46 HD2 -0.92 -0.04 -0.08 -0.04 7.28 6.20 1pwkA17 PHE 46 HE2 -0.48 -0.04 -0.08 -0.04 7.38 6.73 1pwkA17 PHE 46 HZ -0.35 -0.05 -0.29 -0.04 7.32 6.59 1pwkA17 ASP 47 H 0.34 0.46 -0.14 -0.55 8.40 8.51 1pwkA17 ASP 47 HA 0.43 0.14 0.09 -0.75 4.63 4.54 1pwkA17 ASP 47 HB2 0.13 -0.05 0.06 -0.04 2.71 2.80 1pwkA17 ASP 47 HB3 0.22 -0.09 0.19 -0.04 2.70 2.98 1pwkA17 LYS 48 H 0.21 0.26 -0.62 -0.55 8.42 7.72 1pwkA17 LYS 48 HA 0.10 0.07 0.50 -0.75 4.32 4.24 1pwkA17 LYS 48 HB2 0.11 0.02 0.11 -0.04 1.87 2.07 1pwkA17 LYS 48 HB3 0.13 0.06 0.05 -0.04 1.79 2.00 1pwkA17 LYS 48 HG2 0.07 -0.00 0.04 -0.04 1.46 1.53 1pwkA17 LYS 48 HG3 0.07 -0.04 0.11 -0.04 1.46 1.55 1pwkA17 LYS 48 HD2 0.10 0.00 -0.03 -0.04 1.69 1.72 1pwkA17 LYS 48 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 1pwkA17 LYS 48 HE2 0.06 -0.03 0.01 -0.04 2.99 2.99 1pwkA17 LYS 48 HE3 0.09 0.09 -0.01 -0.04 2.99 3.12 1pwkA17 LYS 49 H 0.27 0.23 -0.70 -0.55 8.42 7.66 1pwkA17 LYS 49 HA -0.00 0.11 0.55 -0.75 4.32 4.22 1pwkA17 LYS 49 HB2 0.09 0.13 0.03 -0.04 1.87 2.08 1pwkA17 LYS 49 HB3 -0.18 -0.07 0.19 -0.04 1.79 1.69 1pwkA17 LYS 49 HG2 0.00 0.06 0.04 -0.04 1.46 1.52 1pwkA17 LYS 49 HG3 0.07 -0.08 -0.68 -0.04 1.46 0.73 1pwkA17 LYS 49 HD2 0.05 0.02 -0.03 -0.04 1.69 1.68 1pwkA17 LYS 49 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 1pwkA17 LYS 49 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1pwkA17 LYS 49 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.97 1pwkA17 TYR 50 H 0.30 -0.00 -0.00 -0.55 8.29 8.03 1pwkA17 TYR 50 HA 0.14 0.08 0.62 -0.75 4.56 4.64 1pwkA17 TYR 50 HB2 0.36 0.10 -0.07 -0.04 3.06 3.42 1pwkA17 TYR 50 HB3 0.40 -0.11 0.13 -0.04 2.98 3.36 1pwkA17 TYR 50 HD2 -0.16 -0.03 -0.13 -0.04 7.15 6.80 1pwkA17 TYR 50 HE2 -0.36 -0.03 -0.05 -0.04 6.85 6.37 1pwkA17 ASN 51 H 0.22 -0.02 0.02 -0.55 8.53 8.20 1pwkA17 ASN 51 HA 0.10 0.07 0.42 -0.75 4.76 4.59 1pwkA17 ASN 51 HB2 0.12 0.21 0.37 -0.04 2.88 3.54 1pwkA17 ASN 51 HB3 0.03 0.02 0.05 -0.04 2.79 2.85 1pwkA17 ASN 51 HD21 0.05 -0.03 -0.09 -0.04 7.03 6.91 1pwkA17 ASN 51 HD22 0.05 -0.00 -0.05 -0.04 7.74 7.69 1pwkA17 PRO 52 HA 0.02 -0.10 0.53 -0.51 4.44 4.37 1pwkA17 PRO 52 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1pwkA17 PRO 52 HB3 0.02 0.01 0.13 -0.04 2.02 2.15 1pwkA17 PRO 52 HG2 -0.01 0.02 0.14 -0.04 2.03 2.14 1pwkA17 PRO 52 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1pwkA17 PRO 52 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 1pwkA17 PRO 52 HD3 0.06 0.23 0.24 -0.04 3.65 4.14 1pwkA17 THR 53 H -0.23 0.12 0.14 -0.55 8.28 7.76 1pwkA17 THR 53 HA -0.06 0.07 0.50 -0.75 4.39 4.14 1pwkA17 THR 53 HB -0.17 0.05 -0.02 -0.04 4.32 4.14 1pwkA17 THR 53 HG23 -0.04 0.04 0.08 -0.04 1.22 1.26 1pwkA17 TRP 54 H 0.21 0.14 0.16 -0.55 7.97 7.93 1pwkA17 TRP 54 HA 0.02 0.25 0.77 -0.75 4.62 4.91 1pwkA17 TRP 54 HB2 -0.03 0.01 0.07 -0.04 3.23 3.24 1pwkA17 TRP 54 HB3 -0.03 -0.13 -0.05 -0.04 3.23 2.99 1pwkA17 TRP 54 HD1 0.16 -0.10 -0.33 -0.04 7.22 6.91 1pwkA17 TRP 54 HE1 0.25 0.22 -0.28 -0.04 10.20 10.35 1pwkA17 TRP 54 HE3 0.15 -0.18 -0.38 -0.04 7.59 7.13 1pwkA17 TRP 54 HZ2 0.23 0.15 0.00 -0.04 7.44 7.78 1pwkA17 TRP 54 HZ3 0.27 -0.06 -0.17 -0.04 7.13 7.13 1pwkA17 TRP 54 HH2 0.31 -0.02 -0.02 -0.04 7.19 7.43 1pwkA17 HIS 55 H 0.04 0.65 0.36 -0.55 8.41 8.91 1pwkA17 HIS 55 HA -0.12 0.23 0.91 -0.75 4.63 4.90 1pwkA17 HIS 55 HB2 -1.72 -0.02 0.26 -0.04 3.26 1.75 1pwkA17 HIS 55 HB3 -0.28 0.01 0.19 -0.04 3.20 3.07 1pwkA17 HIS 55 HD2 -0.12 -0.00 0.00 -0.04 6.97 6.80 1pwkA17 HIS 55 HE1 -0.21 0.02 -0.09 -0.04 7.75 7.42 1pwkA17 CYS 56 H 0.01 0.21 -0.24 -0.55 8.50 7.93 1pwkA17 CYS 56 HA 0.13 0.24 0.56 -0.75 4.58 4.76 1pwkA17 CYS 56 HB2 -0.09 0.01 -0.09 -0.04 2.97 2.76 1pwkA17 CYS 56 HB3 -0.20 -0.08 -0.03 -0.04 2.97 2.61 1pwkA17 ILE 57 H 0.15 0.78 0.47 -0.55 8.25 9.11 1pwkA17 ILE 57 HA -0.02 0.14 0.83 -0.75 4.18 4.38 1pwkA17 ILE 57 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 1pwkA17 ILE 57 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.32 1pwkA17 ILE 57 HG13 0.15 0.24 -0.07 -0.04 1.21 1.49 1pwkA17 ILE 57 HG23 -0.16 0.02 0.06 -0.04 0.93 0.81 1pwkA17 ILE 57 HD13 0.07 -0.00 0.01 -0.04 0.88 0.92 1pwkA17 VAL 58 H -0.10 0.22 0.22 -0.55 8.24 8.02 1pwkA17 VAL 58 HA -0.07 0.17 1.01 -0.75 4.13 4.48 1pwkA17 VAL 58 HB -0.05 -0.01 -0.14 -0.04 2.12 1.88 1pwkA17 VAL 58 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 1pwkA17 VAL 58 HG23 -0.05 -0.03 -0.05 -0.04 0.95 0.79 1pwkA17 GLY 59 H 0.06 0.26 0.18 -0.55 8.43 8.39 1pwkA17 GLY 59 HA2 -0.01 0.19 0.60 -0.51 4.01 4.27 1pwkA17 GLY 59 HA3 0.01 -0.03 0.38 -0.51 4.01 3.86 1pwkA17 ARG 60 H 0.42 0.17 0.05 -0.55 8.46 8.55 1pwkA17 ARG 60 HA 0.09 0.18 0.94 -0.75 4.34 4.80 1pwkA17 ARG 60 HB2 0.10 -0.02 0.14 -0.04 1.90 2.08 1pwkA17 ARG 60 HB3 0.07 0.14 0.13 -0.04 1.80 2.10 1pwkA17 ARG 60 HG2 0.05 0.09 -0.03 -0.04 1.67 1.73 1pwkA17 ARG 60 HG3 0.07 -0.14 -0.50 -0.04 1.67 1.05 1pwkA17 ARG 60 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.14 1pwkA17 ARG 60 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1pwkA17 SER 61 H -0.02 0.11 -0.11 -0.55 8.46 7.89 1pwkA17 SER 61 HA 0.09 -0.05 0.26 -0.75 4.49 4.03 1pwkA17 SER 61 HB2 0.23 0.05 -0.05 -0.04 3.95 4.14 1pwkA17 SER 61 HB3 0.09 0.18 -0.12 -0.04 3.93 4.04 1pwkA17 GLY 62 H -0.30 -0.06 -0.38 -0.55 8.43 7.14 1pwkA17 GLY 62 HA2 0.05 0.29 0.58 -0.51 4.01 4.42 1pwkA17 GLY 62 HA3 0.21 -0.00 0.21 -0.51 4.01 3.92 1pwkA17 ASN 63 H -0.25 0.01 -0.60 -0.55 8.53 7.15 1pwkA17 ASN 63 HA -0.13 -0.05 0.21 -0.75 4.76 4.04 1pwkA17 ASN 63 HB2 0.03 0.05 -0.12 -0.04 2.88 2.80 1pwkA17 ASN 63 HB3 0.07 0.22 -0.04 -0.04 2.79 3.00 1pwkA17 ASN 63 HD21 0.26 0.01 -0.01 -0.04 7.03 7.25 1pwkA17 ASN 63 HD22 0.13 0.04 -0.01 -0.04 7.74 7.86 1pwkA17 PHE 64 H -0.94 0.01 -0.20 -0.55 8.34 6.65 1pwkA17 PHE 64 HA 0.07 0.29 0.78 -0.75 4.62 5.01 1pwkA17 PHE 64 HB2 -0.01 0.02 0.07 -0.04 3.15 3.19 1pwkA17 PHE 64 HB3 0.02 0.17 -0.17 -0.04 3.06 3.04 1pwkA17 PHE 64 HD2 -0.04 0.11 -0.39 -0.04 7.28 6.92 1pwkA17 PHE 64 HE2 0.07 -0.04 -0.23 -0.04 7.38 7.14 1pwkA17 PHE 64 HZ -0.04 -0.05 -0.00 -0.04 7.32 7.19 1pwkA17 GLY 65 H -0.71 0.09 -0.17 -0.55 8.43 7.10 1pwkA17 GLY 65 HA2 -0.38 0.25 0.76 -0.51 4.01 4.14 1pwkA17 GLY 65 HA3 -1.99 0.05 0.23 -0.51 4.01 1.80 1pwkA17 SER 66 H -0.35 0.12 -0.50 -0.55 8.46 7.18 1pwkA17 SER 66 HA -0.27 0.14 0.50 -0.75 4.49 4.12 1pwkA17 SER 66 HB2 -0.60 0.02 -0.06 -0.04 3.95 3.27 1pwkA17 SER 66 HB3 -0.38 0.06 0.10 -0.04 3.93 3.67 1pwkA17 TYR 67 H -0.17 -0.03 -0.09 -0.55 8.29 7.45 1pwkA17 TYR 67 HA -0.12 0.20 0.59 -0.75 4.56 4.47 1pwkA17 TYR 67 HB2 -0.03 -0.03 -0.07 -0.04 3.06 2.89 1pwkA17 TYR 67 HB3 -0.04 0.07 -0.01 -0.04 2.98 2.96 1pwkA17 TYR 67 HD2 -0.06 -0.04 0.00 -0.04 7.15 7.01 1pwkA17 TYR 67 HE2 -0.05 0.04 0.01 -0.04 6.85 6.81 1pwkA17 VAL 68 H -0.01 0.05 0.05 -0.55 8.24 7.79 1pwkA17 VAL 68 HA 0.20 0.20 0.42 -0.75 4.13 4.20 1pwkA17 VAL 68 HB -0.23 -0.01 0.00 -0.04 2.12 1.84 1pwkA17 VAL 68 HG13 0.25 0.02 0.07 -0.04 0.97 1.27 1pwkA17 VAL 68 HG23 0.10 0.01 0.04 -0.04 0.95 1.05 1pwkA17 THR 69 H -0.14 -0.12 -0.72 -0.55 8.28 6.75 1pwkA17 THR 69 HA -0.28 0.12 0.35 -0.75 4.39 3.83 1pwkA17 THR 69 HB -0.34 0.01 -0.07 -0.04 4.32 3.88 1pwkA17 THR 69 HG23 -1.10 0.01 -0.16 -0.04 1.22 -0.06 1pwkA17 HIS 70 H -0.08 0.12 -0.16 -0.55 8.41 7.75 1pwkA17 HIS 70 HA -0.07 0.04 0.23 -0.75 4.63 4.08 1pwkA17 HIS 70 HB2 -0.05 0.23 -0.29 -0.04 3.26 3.11 1pwkA17 HIS 70 HB3 -0.04 0.01 0.09 -0.04 3.20 3.22 1pwkA17 HIS 70 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1pwkA17 HIS 70 HE1 0.01 -0.08 -0.06 -0.04 7.75 7.58 1pwkA17 GLU 71 H -0.18 -0.21 -1.00 -0.55 8.60 6.66 1pwkA17 GLU 71 HA -0.16 -0.07 0.08 -0.75 4.29 3.39 1pwkA17 GLU 71 HB2 -0.02 0.33 0.24 -0.04 2.09 2.60 1pwkA17 GLU 71 HB3 -0.01 0.00 0.12 -0.04 1.99 2.06 1pwkA17 GLU 71 HG2 -0.06 -0.04 -0.12 -0.04 2.34 2.07 1pwkA17 GLU 71 HG3 -0.07 -0.13 -0.52 -0.04 2.34 1.58 1pwkA17 THR 72 H -0.08 0.17 -0.17 -0.55 8.28 7.65 1pwkA17 THR 72 HA -0.00 0.12 0.33 -0.75 4.39 4.08 1pwkA17 THR 72 HB 0.00 0.11 0.12 -0.04 4.32 4.51 1pwkA17 THR 72 HG23 0.11 0.01 -0.02 -0.04 1.22 1.29 1pwkA17 LYS 73 H 0.11 0.05 -0.05 -0.55 8.42 7.98 1pwkA17 LYS 73 HA 0.12 0.21 0.68 -0.75 4.32 4.57 1pwkA17 LYS 73 HB2 -0.09 -0.08 0.22 -0.04 1.87 1.88 1pwkA17 LYS 73 HB3 -0.17 -0.02 0.09 -0.04 1.79 1.65 1pwkA17 LYS 73 HG2 -0.04 -0.01 -0.53 -0.04 1.46 0.84 1pwkA17 LYS 73 HG3 -0.11 -0.07 -0.04 -0.04 1.46 1.21 1pwkA17 LYS 73 HD2 0.03 0.29 0.34 -0.04 1.69 2.30 1pwkA17 LYS 73 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1pwkA17 LYS 73 HE2 -0.01 -0.06 0.05 -0.04 2.99 2.93 1pwkA17 LYS 73 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1pwkA17 HIS 74 H 0.19 0.20 0.27 -0.55 8.41 8.52 1pwkA17 HIS 74 HA 0.37 0.35 1.06 -0.75 4.63 5.66 1pwkA17 HIS 74 HB2 0.46 -0.07 0.16 -0.04 3.26 3.78 1pwkA17 HIS 74 HB3 0.43 -0.05 0.12 -0.04 3.20 3.65 1pwkA17 HIS 74 HD2 0.42 -0.02 0.04 -0.04 6.97 7.37 1pwkA17 HIS 74 HE1 0.11 0.03 -0.04 -0.04 7.75 7.80 1pwkA17 PHE 75 H 0.28 0.33 0.18 -0.55 8.34 8.58 1pwkA17 PHE 75 HA 0.48 0.12 0.81 -0.75 4.62 5.27 1pwkA17 PHE 75 HB2 0.09 0.05 -0.05 -0.04 3.15 3.19 1pwkA17 PHE 75 HB3 0.25 0.07 -0.26 -0.04 3.06 3.08 1pwkA17 PHE 75 HD2 0.08 -0.01 -0.30 -0.04 7.28 7.01 1pwkA17 PHE 75 HE2 0.03 0.08 -0.11 -0.04 7.38 7.35 1pwkA17 PHE 75 HZ 0.02 0.05 -0.09 -0.04 7.32 7.27 1pwkA17 ILE 76 H 0.40 0.69 0.33 -0.55 8.25 9.12 1pwkA17 ILE 76 HA -0.00 0.11 0.74 -0.75 4.18 4.27 1pwkA17 ILE 76 HB 0.02 -0.11 -0.01 -0.04 1.89 1.75 1pwkA17 ILE 76 HG12 0.28 0.01 -0.21 -0.04 1.49 1.53 1pwkA17 ILE 76 HG13 0.05 0.12 0.20 -0.04 1.21 1.55 1pwkA17 ILE 76 HG23 0.15 -0.06 -0.04 -0.04 0.93 0.94 1pwkA17 ILE 76 HD13 -0.22 -0.01 -0.05 -0.04 0.88 0.56 1pwkA17 TYR 77 H 0.21 0.51 0.25 -0.55 8.29 8.71 1pwkA17 TYR 77 HA 0.18 0.24 0.94 -0.75 4.56 5.17 1pwkA17 TYR 77 HB2 0.10 0.10 -0.08 -0.04 3.06 3.13 1pwkA17 TYR 77 HB3 0.09 -0.09 0.13 -0.04 2.98 3.08 1pwkA17 TYR 77 HD2 0.06 0.10 -0.10 -0.04 7.15 7.17 1pwkA17 TYR 77 HE2 -0.01 0.02 -0.26 -0.04 6.85 6.56 1pwkA17 PHE 78 H -0.07 0.60 0.33 -0.55 8.34 8.64 1pwkA17 PHE 78 HA -0.09 0.17 0.96 -0.75 4.62 4.90 1pwkA17 PHE 78 HB2 -0.03 0.05 0.02 -0.04 3.15 3.15 1pwkA17 PHE 78 HB3 -0.03 -0.02 -0.07 -0.04 3.06 2.89 1pwkA17 PHE 78 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.06 1pwkA17 PHE 78 HE2 -0.02 -0.00 -0.20 -0.04 7.38 7.11 1pwkA17 PHE 78 HZ -0.05 0.06 -0.23 -0.04 7.32 7.05 1pwkA17 TYR 79 H 0.23 0.34 0.12 -0.55 8.29 8.42 1pwkA17 TYR 79 HA -0.27 0.18 1.11 -0.75 4.56 4.82 1pwkA17 TYR 79 HB2 -0.10 -0.03 0.22 -0.04 3.06 3.11 1pwkA17 TYR 79 HB3 -0.10 0.07 0.00 -0.04 2.98 2.91 1pwkA17 TYR 79 HD2 -0.23 0.07 -0.12 -0.04 7.15 6.83 1pwkA17 TYR 79 HE2 -0.31 -0.04 -0.10 -0.04 6.85 6.36 1pwkA17 LEU 80 H -0.02 0.78 0.13 -0.55 8.37 8.71 1pwkA17 LEU 80 HA 0.06 0.14 0.82 -0.75 4.35 4.62 1pwkA17 LEU 80 HB2 -0.02 -0.07 0.16 -0.04 1.64 1.67 1pwkA17 LEU 80 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 1pwkA17 LEU 80 HG 0.13 0.06 -0.15 -0.04 1.64 1.64 1pwkA17 LEU 80 HD13 -0.30 0.02 -0.46 -0.04 0.93 0.15 1pwkA17 LEU 80 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1pwkA17 GLY 81 H 0.05 0.50 -0.13 -0.55 8.43 8.31 1pwkA17 GLY 81 HA2 0.03 0.17 0.47 -0.51 4.01 4.17 1pwkA17 GLY 81 HA3 0.03 0.04 0.50 -0.51 4.01 4.07 1pwkA17 GLN 82 H 0.03 0.49 0.31 -0.55 8.47 8.76 1pwkA17 GLN 82 HA 0.06 0.21 0.84 -0.75 4.36 4.72 1pwkA17 GLN 82 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 1pwkA17 GLN 82 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1pwkA17 GLN 82 HG2 0.02 -0.08 -0.29 -0.04 2.40 2.02 1pwkA17 GLN 82 HG3 0.02 0.00 -0.03 -0.04 2.39 2.34 1pwkA17 GLN 82 HE21 0.02 0.00 0.03 -0.04 6.97 6.99 1pwkA17 GLN 82 HE22 0.03 -0.04 0.03 -0.04 7.69 7.67 1pwkA17 VAL 83 H 0.02 0.23 0.11 -0.55 8.24 8.06 1pwkA17 VAL 83 HA 0.03 0.33 0.97 -0.75 4.13 4.70 1pwkA17 VAL 83 HB -0.05 -0.09 0.09 -0.04 2.12 2.04 1pwkA17 VAL 83 HG13 -0.02 -0.01 0.09 -0.04 0.97 0.98 1pwkA17 VAL 83 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 1pwkA17 ALA 84 H 0.02 0.69 0.05 -0.55 8.40 8.62 1pwkA17 ALA 84 HA -0.61 0.28 1.00 -0.75 4.34 4.25 1pwkA17 ALA 84 HB3 -0.47 -0.02 -0.10 -0.04 1.41 0.79 1pwkA17 ILE 85 H -0.62 0.64 0.30 -0.55 8.25 8.02 1pwkA17 ILE 85 HA -0.02 0.31 1.17 -0.75 4.18 4.89 1pwkA17 ILE 85 HB -1.01 -0.03 0.03 -0.04 1.89 0.84 1pwkA17 ILE 85 HG12 -0.10 0.13 -0.08 -0.04 1.49 1.40 1pwkA17 ILE 85 HG13 -0.20 -0.15 -0.18 -0.04 1.21 0.64 1pwkA17 ILE 85 HG23 0.01 0.00 -0.25 -0.04 0.93 0.66 1pwkA17 ILE 85 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.61 1pwkA17 LEU 86 H 0.13 0.74 0.28 -0.55 8.37 8.97 1pwkA17 LEU 86 HA 0.39 0.18 1.08 -0.75 4.35 5.24 1pwkA17 LEU 86 HB2 0.19 0.05 0.07 -0.04 1.64 1.91 1pwkA17 LEU 86 HB3 0.37 -0.09 -0.10 -0.04 1.64 1.77 1pwkA17 LEU 86 HG 0.30 0.01 0.27 -0.04 1.64 2.18 1pwkA17 LEU 86 HD13 0.12 -0.03 0.03 -0.04 0.93 1.02 1pwkA17 LEU 86 HD23 0.09 -0.01 -0.19 -0.04 0.89 0.75 1pwkA17 LEU 87 H 0.36 0.31 0.11 -0.55 8.37 8.60 1pwkA17 LEU 87 HA 0.32 0.20 0.65 -0.75 4.35 4.76 1pwkA17 LEU 87 HB2 0.02 0.02 -0.12 -0.04 1.64 1.52 1pwkA17 LEU 87 HB3 0.10 -0.05 -0.01 -0.04 1.64 1.64 1pwkA17 LEU 87 HG -0.04 -0.06 -0.11 -0.04 1.64 1.39 1pwkA17 LEU 87 HD13 -1.13 0.02 -0.12 -0.04 0.93 -0.34 1pwkA17 LEU 87 HD23 -0.06 -0.00 -0.39 -0.04 0.89 0.39 1pwkA17 PHE 88 H 0.34 0.11 0.07 -0.55 8.34 8.30 1pwkA17 PHE 88 HA 0.67 0.08 0.51 -0.75 4.62 5.13 1pwkA17 PHE 88 HB2 0.31 0.23 0.16 -0.04 3.15 3.82 1pwkA17 PHE 88 HB3 0.40 -0.09 -0.01 -0.04 3.06 3.32 1pwkA17 PHE 88 HD2 0.11 -0.06 -0.42 -0.04 7.28 6.86 1pwkA17 PHE 88 HE2 -0.04 0.21 0.01 -0.04 7.38 7.52 1pwkA17 PHE 88 HZ -0.03 0.02 -0.00 -0.04 7.32 7.27 1pwkA17 LYS 89 H 0.31 0.58 0.26 -0.55 8.42 9.02 1pwkA17 LYS 89 HA -0.41 0.30 0.95 -0.75 4.32 4.41 1pwkA17 LYS 89 HB2 -2.17 0.05 0.01 -0.04 1.87 -0.28 1pwkA17 LYS 89 HB3 -0.54 -0.08 0.30 -0.04 1.79 1.43 1pwkA17 LYS 89 HG2 -0.53 0.07 0.01 -0.04 1.46 0.96 1pwkA17 LYS 89 HG3 -0.34 -0.23 -0.11 -0.04 1.46 0.75 1pwkA17 LYS 89 HD2 -0.36 0.03 -0.02 -0.04 1.69 1.30 1pwkA17 LYS 89 HD3 -0.53 0.37 0.10 -0.04 1.68 1.58 1pwkA17 LYS 89 HE2 -0.64 -0.01 -0.60 -0.04 2.99 1.69 1pwkA17 LYS 89 HE3 -2.25 -0.12 -0.28 -0.04 2.99 0.30 1pwkA17 SER 90 H -0.29 0.31 0.17 -0.55 8.46 8.10 1pwkA17 SER 90 HA -0.08 0.14 0.71 -0.75 4.49 4.51 1pwkA17 SER 90 HB2 -0.34 -0.02 0.04 -0.04 3.95 3.59 1pwkA17 SER 90 HB3 -0.96 -0.01 0.12 -0.04 3.93 3.04 1pwkA17 GLY 91 H -0.17 0.03 -0.67 -0.55 8.43 7.07 1pwkA17 GLY 91 HA2 -0.07 0.25 0.70 -0.51 4.01 4.38 1pwkA17 GLY 91 HA3 -0.11 0.05 0.17 -0.51 4.01 3.61