============================================================================= 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 -0.687 4.470 -11.586 -99.200 -91.000 TYR 41 0.840 1.707 -0.550 -9.083 -99.200 -91.000 PHE 46 1.000 0.376 -7.759 -3.058 -99.200 -91.000 TYR 50 0.840 2.017 -11.879 -4.993 -99.200 -91.000 TRP 54 1.040 -4.300 -10.320 -3.299 -99.200 -91.000 TRP6 54 1.020 -3.494 -10.931 -1.171 -99.200 -91.000 HIS 55 0.900 -11.574 -7.722 -1.994 -99.200 -91.000 PHE 64 1.000 -9.280 2.803 6.796 -99.200 -91.000 TYR 67 0.840 -15.037 -4.351 6.395 -99.200 -91.000 HIS 70 0.900 -15.655 -9.395 4.542 -99.200 -91.000 HIS 74 0.900 -4.318 -13.958 2.724 -99.200 -91.000 PHE 75 1.000 -6.170 -9.594 9.039 -99.200 -91.000 TYR 77 0.840 -4.477 -3.646 10.255 -99.200 -91.000 PHE 78 1.000 0.847 -0.018 4.141 -99.200 -91.000 TYR 79 0.840 -3.963 3.996 9.875 -99.200 -91.000 PHE 88 1.000 -9.584 -6.071 3.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA14 MET 1 HA 0.00 -0.06 0.15 -0.75 4.52 3.86 1pwkA14 MET 1 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 1pwkA14 MET 1 HB3 -0.00 0.02 0.07 -0.04 2.03 2.08 1pwkA14 MET 1 HG2 -0.00 0.01 0.02 -0.04 2.63 2.62 1pwkA14 MET 1 HG3 -0.00 -0.00 0.07 -0.04 2.56 2.58 1pwkA14 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1pwkA14 SER 2 H -0.00 0.21 -0.00 -0.55 8.46 8.12 1pwkA14 SER 2 HA -0.00 0.19 0.73 -0.75 4.49 4.65 1pwkA14 SER 2 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 1pwkA14 SER 2 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 1pwkA14 ASP 3 H -0.00 0.18 -0.67 -0.55 8.40 7.36 1pwkA14 ASP 3 HA -0.01 -0.04 0.26 -0.75 4.63 4.09 1pwkA14 ASP 3 HB2 -0.01 0.26 0.13 -0.04 2.71 3.06 1pwkA14 ASP 3 HB3 -0.01 -0.05 0.14 -0.04 2.70 2.74 1pwkA14 ARG 4 H -0.00 0.09 -0.15 -0.55 8.46 7.85 1pwkA14 ARG 4 HA -0.00 0.07 0.50 -0.75 4.34 4.16 1pwkA14 ARG 4 HB2 0.00 0.00 0.01 -0.04 1.90 1.88 1pwkA14 ARG 4 HB3 -0.00 0.25 -0.14 -0.04 1.80 1.86 1pwkA14 ARG 4 HG2 0.00 -0.17 -0.34 -0.04 1.67 1.12 1pwkA14 ARG 4 HG3 0.00 0.01 0.10 -0.04 1.67 1.74 1pwkA14 ARG 4 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1pwkA14 ARG 4 HD3 0.00 0.09 -0.10 -0.04 3.22 3.17 1pwkA14 LYS 5 H 0.00 0.06 0.08 -0.55 8.42 8.00 1pwkA14 LYS 5 HA 0.03 0.16 0.45 -0.75 4.32 4.20 1pwkA14 LYS 5 HB2 0.03 -0.08 -0.03 -0.04 1.87 1.75 1pwkA14 LYS 5 HB3 0.02 0.28 0.10 -0.04 1.79 2.15 1pwkA14 LYS 5 HG2 0.01 0.09 -0.16 -0.04 1.46 1.35 1pwkA14 LYS 5 HG3 0.00 -0.19 -0.25 -0.04 1.46 0.98 1pwkA14 LYS 5 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.61 1pwkA14 LYS 5 HD3 0.00 0.06 -0.28 -0.04 1.68 1.42 1pwkA14 LYS 5 HE2 0.00 0.02 -0.12 -0.04 2.99 2.86 1pwkA14 LYS 5 HE3 0.03 -0.14 -0.48 -0.04 2.99 2.35 1pwkA14 ALA 6 H -0.00 0.00 0.12 -0.55 8.40 7.98 1pwkA14 ALA 6 HA 0.01 0.24 0.70 -0.75 4.34 4.54 1pwkA14 ALA 6 HB3 -0.05 0.01 0.15 -0.04 1.41 1.47 1pwkA14 VAL 7 H 0.10 0.52 0.25 -0.55 8.24 8.56 1pwkA14 VAL 7 HA 0.01 0.18 0.93 -0.75 4.13 4.50 1pwkA14 VAL 7 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 1pwkA14 VAL 7 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 1pwkA14 VAL 7 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 1pwkA14 ILE 8 H 0.02 0.23 0.06 -0.55 8.25 8.01 1pwkA14 ILE 8 HA 0.17 -0.13 0.68 -0.75 4.18 4.14 1pwkA14 ILE 8 HB 0.00 0.06 0.08 -0.04 1.89 1.99 1pwkA14 ILE 8 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.37 1pwkA14 ILE 8 HG13 -0.03 0.04 -0.02 -0.04 1.21 1.15 1pwkA14 ILE 8 HG23 0.05 -0.00 -0.20 -0.04 0.93 0.74 1pwkA14 ILE 8 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 1pwkA14 LYS 9 H -0.04 0.21 0.46 -0.55 8.42 8.50 1pwkA14 LYS 9 HA -0.11 0.12 0.62 -0.75 4.32 4.20 1pwkA14 LYS 9 HB2 -1.00 0.16 0.30 -0.04 1.87 1.28 1pwkA14 LYS 9 HB3 -0.18 -0.02 0.06 -0.04 1.79 1.61 1pwkA14 LYS 9 HG2 0.22 -0.04 -0.00 -0.04 1.46 1.59 1pwkA14 LYS 9 HG3 0.42 -0.05 -0.06 -0.04 1.46 1.73 1pwkA14 LYS 9 HD2 -0.14 0.05 -0.14 -0.04 1.69 1.42 1pwkA14 LYS 9 HD3 -0.55 -0.00 -0.07 -0.04 1.68 1.02 1pwkA14 LYS 9 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1pwkA14 LYS 9 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 1pwkA14 ASN 10 H -0.95 0.42 0.32 -0.55 8.53 7.77 1pwkA14 ASN 10 HA -0.08 0.11 0.51 -0.75 4.76 4.54 1pwkA14 ASN 10 HB2 0.02 0.19 -0.15 -0.04 2.88 2.90 1pwkA14 ASN 10 HB3 0.17 -0.04 -0.07 -0.04 2.79 2.80 1pwkA14 ASN 10 HD21 0.52 -0.02 -0.17 -0.04 7.03 7.33 1pwkA14 ASN 10 HD22 0.20 0.02 -0.13 -0.04 7.74 7.79 1pwkA14 ALA 11 H 0.03 0.27 0.11 -0.55 8.40 8.26 1pwkA14 ALA 11 HA 0.17 0.26 1.07 -0.75 4.34 5.08 1pwkA14 ALA 11 HB3 0.05 -0.02 0.06 -0.04 1.41 1.46 1pwkA14 ASP 12 H -0.02 0.64 0.25 -0.55 8.40 8.72 1pwkA14 ASP 12 HA -0.06 0.20 0.85 -0.75 4.63 4.88 1pwkA14 ASP 12 HB2 -0.22 -0.01 0.09 -0.04 2.71 2.53 1pwkA14 ASP 12 HB3 -0.80 -0.02 0.30 -0.04 2.70 2.14 1pwkA14 MET 13 H -0.01 0.32 -0.23 -0.55 8.47 8.00 1pwkA14 MET 13 HA -0.01 0.31 0.90 -0.75 4.52 4.96 1pwkA14 MET 13 HB2 -0.02 -0.16 -0.01 -0.04 2.15 1.93 1pwkA14 MET 13 HB3 -0.04 -0.09 0.16 -0.04 2.03 2.01 1pwkA14 MET 13 HG2 0.05 0.13 -0.17 -0.04 2.63 2.60 1pwkA14 MET 13 HG3 0.04 0.06 -0.43 -0.04 2.56 2.18 1pwkA14 MET 13 HE3 0.33 0.03 -0.30 -0.04 2.10 2.12 1pwkA14 SER 14 H -0.01 0.16 0.15 -0.55 8.46 8.21 1pwkA14 SER 14 HA 0.01 0.25 0.49 -0.75 4.49 4.48 1pwkA14 SER 14 HB2 0.02 -0.12 0.10 -0.04 3.95 3.90 1pwkA14 SER 14 HB3 0.02 0.10 0.17 -0.04 3.93 4.17 1pwkA14 GLU 15 H -0.00 -0.08 -0.51 -0.55 8.60 7.45 1pwkA14 GLU 15 HA 0.01 0.02 0.30 -0.75 4.29 3.87 1pwkA14 GLU 15 HB2 0.01 0.25 0.51 -0.04 2.09 2.82 1pwkA14 GLU 15 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 1pwkA14 GLU 15 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 1pwkA14 GLU 15 HG3 0.01 0.05 -0.63 -0.04 2.34 1.73 1pwkA14 ASP 16 H 0.02 0.28 -0.61 -0.55 8.40 7.54 1pwkA14 ASP 16 HA 0.04 0.17 0.41 -0.75 4.63 4.49 1pwkA14 ASP 16 HB2 0.04 0.11 0.05 -0.04 2.71 2.87 1pwkA14 ASP 16 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.69 1pwkA14 MET 17 H -0.01 -0.10 -0.51 -0.55 8.47 7.30 1pwkA14 MET 17 HA -0.09 0.29 0.73 -0.75 4.52 4.69 1pwkA14 MET 17 HB2 -0.12 -0.15 0.03 -0.04 2.15 1.87 1pwkA14 MET 17 HB3 -0.43 0.09 -0.09 -0.04 2.03 1.56 1pwkA14 MET 17 HG2 -0.17 0.08 -0.04 -0.04 2.63 2.46 1pwkA14 MET 17 HG3 -0.27 0.15 -0.08 -0.04 2.56 2.32 1pwkA14 MET 17 HE3 0.12 0.07 -0.03 -0.04 2.10 2.22 1pwkA14 GLN 18 H -0.02 0.01 -0.10 -0.55 8.47 7.81 1pwkA14 GLN 18 HA 0.05 0.08 0.36 -0.75 4.36 4.09 1pwkA14 GLN 18 HB2 0.06 0.08 0.06 -0.04 2.15 2.31 1pwkA14 GLN 18 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1pwkA14 GLN 18 HG2 0.01 0.01 0.12 -0.04 2.40 2.51 1pwkA14 GLN 18 HG3 0.02 0.12 -0.02 -0.04 2.39 2.47 1pwkA14 GLN 18 HE21 0.01 0.05 0.03 -0.04 6.97 7.03 1pwkA14 GLN 18 HE22 0.01 0.20 0.08 -0.04 7.69 7.94 1pwkA14 GLN 19 H 0.03 0.11 -0.80 -0.55 8.47 7.25 1pwkA14 GLN 19 HA 0.02 0.14 0.59 -0.75 4.36 4.36 1pwkA14 GLN 19 HB2 0.04 -0.00 0.08 -0.04 2.15 2.22 1pwkA14 GLN 19 HB3 0.03 0.02 -0.03 -0.04 2.02 2.00 1pwkA14 GLN 19 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 1pwkA14 GLN 19 HG3 0.02 0.12 -0.01 -0.04 2.39 2.49 1pwkA14 GLN 19 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 1pwkA14 GLN 19 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 1pwkA14 ASP 20 H 0.08 0.31 -0.19 -0.55 8.40 8.05 1pwkA14 ASP 20 HA 0.07 0.08 0.49 -0.75 4.63 4.52 1pwkA14 ASP 20 HB2 0.25 0.00 0.17 -0.04 2.71 3.09 1pwkA14 ASP 20 HB3 0.14 0.00 0.10 -0.04 2.70 2.90 1pwkA14 ALA 21 H 0.14 0.40 -0.47 -0.55 8.40 7.92 1pwkA14 ALA 21 HA 0.45 0.09 0.43 -0.75 4.34 4.55 1pwkA14 ALA 21 HB3 0.08 -0.03 -0.03 -0.04 1.41 1.39 1pwkA14 VAL 22 H 0.12 0.40 -0.26 -0.55 8.24 7.94 1pwkA14 VAL 22 HA -0.01 0.04 0.34 -0.75 4.13 3.75 1pwkA14 VAL 22 HB -0.03 0.11 0.10 -0.04 2.12 2.26 1pwkA14 VAL 22 HG13 -0.20 -0.02 0.01 -0.04 0.97 0.72 1pwkA14 VAL 22 HG23 -0.09 -0.04 0.08 -0.04 0.95 0.87 1pwkA14 ASP 23 H 0.05 0.29 -0.60 -0.55 8.40 7.59 1pwkA14 ASP 23 HA -0.01 0.09 0.58 -0.75 4.63 4.53 1pwkA14 ASP 23 HB2 0.01 0.10 0.09 -0.04 2.71 2.87 1pwkA14 ASP 23 HB3 0.02 0.03 0.16 -0.04 2.70 2.87 1pwkA14 CYS 24 H 0.02 0.73 -0.05 -0.55 8.50 8.66 1pwkA14 CYS 24 HA 0.09 0.03 0.37 -0.75 4.58 4.32 1pwkA14 CYS 24 HB2 0.04 -0.01 0.09 -0.04 2.97 3.05 1pwkA14 CYS 24 HB3 -0.21 0.08 0.15 -0.04 2.97 2.95 1pwkA14 ALA 25 H 0.05 0.11 -1.11 -0.55 8.40 6.91 1pwkA14 ALA 25 HA 0.05 0.08 0.60 -0.75 4.34 4.32 1pwkA14 ALA 25 HB3 0.19 0.04 0.00 -0.04 1.41 1.60 1pwkA14 THR 26 H -0.02 0.42 -0.06 -0.55 8.28 8.07 1pwkA14 THR 26 HA -0.06 0.04 0.46 -0.75 4.39 4.08 1pwkA14 THR 26 HB -0.04 0.01 0.25 -0.04 4.32 4.50 1pwkA14 THR 26 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.09 1pwkA14 GLN 27 H -0.08 0.82 -0.02 -0.55 8.47 8.65 1pwkA14 GLN 27 HA -0.12 0.08 0.49 -0.75 4.36 4.06 1pwkA14 GLN 27 HB2 -0.11 0.04 0.01 -0.04 2.15 2.05 1pwkA14 GLN 27 HB3 -0.09 -0.01 0.01 -0.04 2.02 1.89 1pwkA14 GLN 27 HG2 -0.03 0.24 0.02 -0.04 2.40 2.59 1pwkA14 GLN 27 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.29 1pwkA14 GLN 27 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 1pwkA14 GLN 27 HE22 -0.03 0.02 -0.08 -0.04 7.69 7.55 1pwkA14 ALA 28 H -0.28 0.24 -0.57 -0.55 8.40 7.25 1pwkA14 ALA 28 HA -0.88 -0.01 0.38 -0.75 4.34 3.07 1pwkA14 ALA 28 HB3 -0.20 -0.04 0.18 -0.04 1.41 1.31 1pwkA14 MET 29 H -0.11 0.47 -0.41 -0.55 8.47 7.88 1pwkA14 MET 29 HA -0.01 0.34 0.65 -0.75 4.52 4.74 1pwkA14 MET 29 HB2 -0.04 0.07 0.13 -0.04 2.15 2.27 1pwkA14 MET 29 HB3 -0.02 -0.07 0.08 -0.04 2.03 1.98 1pwkA14 MET 29 HG2 0.02 -0.04 0.02 -0.04 2.63 2.58 1pwkA14 MET 29 HG3 0.01 0.14 0.06 -0.04 2.56 2.73 1pwkA14 MET 29 HE3 0.11 -0.04 -0.07 -0.04 2.10 2.06 1pwkA14 GLU 30 H -0.13 0.11 -0.51 -0.55 8.60 7.52 1pwkA14 GLU 30 HA -0.06 0.07 0.58 -0.75 4.29 4.12 1pwkA14 GLU 30 HB2 -0.07 0.05 0.10 -0.04 2.09 2.12 1pwkA14 GLU 30 HB3 -0.11 -0.02 0.21 -0.04 1.99 2.03 1pwkA14 GLU 30 HG2 -0.08 0.01 -0.20 -0.04 2.34 2.02 1pwkA14 GLU 30 HG3 -0.06 -0.03 0.03 -0.04 2.34 2.25 1pwkA14 LYS 31 H -0.22 0.81 0.04 -0.55 8.42 8.51 1pwkA14 LYS 31 HA -0.21 0.07 0.60 -0.75 4.32 4.02 1pwkA14 LYS 31 HB2 -0.46 0.01 0.06 -0.04 1.87 1.45 1pwkA14 LYS 31 HB3 -0.47 -0.08 0.02 -0.04 1.79 1.23 1pwkA14 LYS 31 HG2 -0.19 0.10 0.05 -0.04 1.46 1.38 1pwkA14 LYS 31 HG3 -0.11 -0.07 -0.03 -0.04 1.46 1.21 1pwkA14 LYS 31 HD2 -0.13 -0.03 -0.00 -0.04 1.69 1.49 1pwkA14 LYS 31 HD3 -0.13 0.06 -0.13 -0.04 1.68 1.44 1pwkA14 LYS 31 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1pwkA14 LYS 31 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1pwkA14 TYR 32 H -0.13 0.50 -0.13 -0.55 8.29 7.98 1pwkA14 TYR 32 HA -0.02 0.08 0.88 -0.75 4.56 4.74 1pwkA14 TYR 32 HB2 -0.07 0.23 0.04 -0.04 3.06 3.22 1pwkA14 TYR 32 HB3 -0.01 -0.34 -0.04 -0.04 2.98 2.54 1pwkA14 TYR 32 HD2 0.03 -0.00 -0.01 -0.04 7.15 7.13 1pwkA14 TYR 32 HE2 0.18 0.01 -0.04 -0.04 6.85 6.96 1pwkA14 ASN 33 H 0.13 0.11 0.09 -0.55 8.53 8.31 1pwkA14 ASN 33 HA 0.03 0.33 0.93 -0.75 4.76 5.30 1pwkA14 ASN 33 HB2 0.04 -0.07 0.06 -0.04 2.88 2.87 1pwkA14 ASN 33 HB3 0.02 -0.02 0.19 -0.04 2.79 2.94 1pwkA14 ASN 33 HD21 -0.01 0.06 -0.05 -0.04 7.03 6.99 1pwkA14 ASN 33 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.62 1pwkA14 ILE 34 H 0.09 -0.02 -0.18 -0.55 8.25 7.59 1pwkA14 ILE 34 HA 0.02 0.28 0.70 -0.75 4.18 4.43 1pwkA14 ILE 34 HB -0.02 -0.40 0.16 -0.04 1.89 1.60 1pwkA14 ILE 34 HG12 0.06 0.05 -0.00 -0.04 1.49 1.56 1pwkA14 ILE 34 HG13 0.04 -0.01 0.07 -0.04 1.21 1.27 1pwkA14 ILE 34 HG23 -0.00 0.07 0.14 -0.04 0.93 1.10 1pwkA14 ILE 34 HD13 -0.00 0.04 0.04 -0.04 0.88 0.91 1pwkA14 GLU 35 H 0.00 0.04 0.23 -0.55 8.60 8.33 1pwkA14 GLU 35 HA 0.02 0.28 0.90 -0.75 4.29 4.73 1pwkA14 GLU 35 HB2 0.01 0.05 0.07 -0.04 2.09 2.19 1pwkA14 GLU 35 HB3 0.01 0.11 -0.07 -0.04 1.99 2.01 1pwkA14 GLU 35 HG2 0.00 -0.07 0.09 -0.04 2.34 2.33 1pwkA14 GLU 35 HG3 0.00 0.02 -0.13 -0.04 2.34 2.20 1pwkA14 LYS 36 H -0.02 -0.05 0.22 -0.55 8.42 8.02 1pwkA14 LYS 36 HA -0.01 0.28 0.80 -0.75 4.32 4.64 1pwkA14 LYS 36 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.89 1pwkA14 LYS 36 HB3 -0.02 0.10 0.10 -0.04 1.79 1.92 1pwkA14 LYS 36 HG2 -0.00 0.09 0.00 -0.04 1.46 1.51 1pwkA14 LYS 36 HG3 -0.01 -0.11 0.02 -0.04 1.46 1.33 1pwkA14 LYS 36 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 1pwkA14 LYS 36 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1pwkA14 LYS 36 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 1pwkA14 LYS 36 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1pwkA14 ASP 37 H -0.07 -0.03 -0.04 -0.55 8.40 7.72 1pwkA14 ASP 37 HA -0.18 0.25 0.69 -0.75 4.63 4.64 1pwkA14 ASP 37 HB2 -0.29 -0.09 0.04 -0.04 2.71 2.33 1pwkA14 ASP 37 HB3 -1.21 0.14 -0.01 -0.04 2.70 1.58 1pwkA14 ILE 38 H -0.00 -0.02 -0.40 -0.55 8.25 7.27 1pwkA14 ILE 38 HA 0.09 0.19 0.39 -0.75 4.18 4.10 1pwkA14 ILE 38 HB 0.04 0.01 -0.12 -0.04 1.89 1.79 1pwkA14 ILE 38 HG12 0.04 -0.33 -0.39 -0.04 1.49 0.76 1pwkA14 ILE 38 HG13 0.04 0.19 -0.08 -0.04 1.21 1.31 1pwkA14 ILE 38 HG23 0.05 0.01 -0.10 -0.04 0.93 0.86 1pwkA14 ILE 38 HD13 0.08 -0.11 -0.36 -0.04 0.88 0.45 1pwkA14 ALA 39 H 0.03 0.05 -0.54 -0.55 8.40 7.39 1pwkA14 ALA 39 HA 0.07 0.13 0.45 -0.75 4.34 4.23 1pwkA14 ALA 39 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1pwkA14 ALA 40 H 0.02 0.02 -0.62 -0.55 8.40 7.27 1pwkA14 ALA 40 HA 0.03 0.13 0.63 -0.75 4.34 4.37 1pwkA14 ALA 40 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 1pwkA14 TYR 41 H 0.14 0.19 -0.48 -0.55 8.29 7.59 1pwkA14 TYR 41 HA 0.03 0.12 0.62 -0.75 4.56 4.58 1pwkA14 TYR 41 HB2 0.14 0.06 0.11 -0.04 3.06 3.33 1pwkA14 TYR 41 HB3 0.08 0.01 0.17 -0.04 2.98 3.20 1pwkA14 TYR 41 HD2 0.19 0.02 -0.24 -0.04 7.15 7.07 1pwkA14 TYR 41 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 1pwkA14 ILE 42 H 0.17 0.27 -0.30 -0.55 8.25 7.84 1pwkA14 ILE 42 HA 0.01 0.15 0.56 -0.75 4.18 4.14 1pwkA14 ILE 42 HB 0.13 0.06 0.06 -0.04 1.89 2.10 1pwkA14 ILE 42 HG12 0.14 -0.04 -0.32 -0.04 1.49 1.23 1pwkA14 ILE 42 HG13 0.18 0.08 0.02 -0.04 1.21 1.44 1pwkA14 ILE 42 HG23 0.23 -0.03 -0.08 -0.04 0.93 1.01 1pwkA14 ILE 42 HD13 0.11 -0.04 -0.14 -0.04 0.88 0.77 1pwkA14 LYS 43 H 0.10 0.29 -0.33 -0.55 8.42 7.93 1pwkA14 LYS 43 HA 0.24 -0.03 0.53 -0.75 4.32 4.30 1pwkA14 LYS 43 HB2 0.14 0.08 0.15 -0.04 1.87 2.19 1pwkA14 LYS 43 HB3 0.08 0.05 0.19 -0.04 1.79 2.06 1pwkA14 LYS 43 HG2 0.10 -0.06 -0.08 -0.04 1.46 1.38 1pwkA14 LYS 43 HG3 0.21 -0.09 0.07 -0.04 1.46 1.61 1pwkA14 LYS 43 HD2 -0.10 0.14 0.13 -0.04 1.69 1.82 1pwkA14 LYS 43 HD3 0.04 -0.07 0.03 -0.04 1.68 1.63 1pwkA14 LYS 43 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1pwkA14 LYS 43 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1pwkA14 LYS 44 H 0.02 0.22 -0.50 -0.55 8.42 7.60 1pwkA14 LYS 44 HA 0.04 0.05 0.58 -0.75 4.32 4.24 1pwkA14 LYS 44 HB2 -0.08 0.16 0.18 -0.04 1.87 2.10 1pwkA14 LYS 44 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.71 1pwkA14 LYS 44 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1pwkA14 LYS 44 HG3 0.01 -0.02 0.12 -0.04 1.46 1.52 1pwkA14 LYS 44 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.59 1pwkA14 LYS 44 HD3 -0.02 0.07 0.01 -0.04 1.68 1.69 1pwkA14 LYS 44 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 1pwkA14 LYS 44 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1pwkA14 GLU 45 H -0.14 0.09 -0.66 -0.55 8.60 7.34 1pwkA14 GLU 45 HA -0.22 0.10 0.38 -0.75 4.29 3.79 1pwkA14 GLU 45 HB2 -0.41 0.21 0.20 -0.04 2.09 2.05 1pwkA14 GLU 45 HB3 -0.46 -0.06 0.18 -0.04 1.99 1.61 1pwkA14 GLU 45 HG2 -0.34 -0.06 0.02 -0.04 2.34 1.91 1pwkA14 GLU 45 HG3 -0.67 -0.02 -0.25 -0.04 2.34 1.36 1pwkA14 PHE 46 H -0.15 0.27 -0.39 -0.55 8.34 7.52 1pwkA14 PHE 46 HA -0.14 0.19 0.57 -0.75 4.62 4.49 1pwkA14 PHE 46 HB2 -0.89 0.04 0.12 -0.04 3.15 2.37 1pwkA14 PHE 46 HB3 -1.98 -0.02 -0.06 -0.04 3.06 0.95 1pwkA14 PHE 46 HD2 -1.35 0.10 -0.04 -0.04 7.28 5.95 1pwkA14 PHE 46 HE2 -0.49 -0.03 -0.08 -0.04 7.38 6.73 1pwkA14 PHE 46 HZ -0.27 -0.09 -0.66 -0.04 7.32 6.26 1pwkA14 ASP 47 H 0.30 0.45 -0.04 -0.55 8.40 8.56 1pwkA14 ASP 47 HA 0.53 0.22 0.26 -0.75 4.63 4.89 1pwkA14 ASP 47 HB2 0.34 -0.18 0.29 -0.04 2.71 3.12 1pwkA14 ASP 47 HB3 0.18 0.09 0.23 -0.04 2.70 3.16 1pwkA14 LYS 48 H 0.13 0.35 -0.35 -0.55 8.42 8.00 1pwkA14 LYS 48 HA 0.09 0.11 0.60 -0.75 4.32 4.37 1pwkA14 LYS 48 HB2 0.02 0.32 0.10 -0.04 1.87 2.26 1pwkA14 LYS 48 HB3 0.02 -0.04 0.16 -0.04 1.79 1.89 1pwkA14 LYS 48 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1pwkA14 LYS 48 HG3 0.05 -0.09 0.02 -0.04 1.46 1.40 1pwkA14 LYS 48 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 1pwkA14 LYS 48 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1pwkA14 LYS 48 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1pwkA14 LYS 48 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1pwkA14 LYS 49 H 0.26 0.19 -0.79 -0.55 8.42 7.52 1pwkA14 LYS 49 HA 0.02 0.11 0.54 -0.75 4.32 4.24 1pwkA14 LYS 49 HB2 0.19 0.30 0.08 -0.04 1.87 2.40 1pwkA14 LYS 49 HB3 -0.07 -0.10 0.19 -0.04 1.79 1.77 1pwkA14 LYS 49 HG2 -0.01 0.07 0.01 -0.04 1.46 1.48 1pwkA14 LYS 49 HG3 0.02 -0.10 -0.70 -0.04 1.46 0.64 1pwkA14 LYS 49 HD2 -0.04 0.06 0.02 -0.04 1.69 1.69 1pwkA14 LYS 49 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.55 1pwkA14 LYS 49 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.83 1pwkA14 LYS 49 HE3 -0.07 -0.07 -0.01 -0.04 2.99 2.80 1pwkA14 TYR 50 H 0.34 0.04 0.00 -0.55 8.29 8.12 1pwkA14 TYR 50 HA 0.16 0.09 0.71 -0.75 4.56 4.77 1pwkA14 TYR 50 HB2 0.52 0.13 0.06 -0.04 3.06 3.73 1pwkA14 TYR 50 HB3 0.40 -0.10 -0.01 -0.04 2.98 3.23 1pwkA14 TYR 50 HD2 0.15 -0.05 -0.18 -0.04 7.15 7.03 1pwkA14 TYR 50 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1pwkA14 ASN 51 H 0.48 0.28 0.19 -0.55 8.53 8.93 1pwkA14 ASN 51 HA 0.16 0.07 0.39 -0.75 4.76 4.63 1pwkA14 ASN 51 HB2 0.07 0.04 0.01 -0.04 2.88 2.97 1pwkA14 ASN 51 HB3 0.15 0.22 0.47 -0.04 2.79 3.58 1pwkA14 ASN 51 HD21 0.12 -0.11 -0.14 -0.04 7.03 6.86 1pwkA14 ASN 51 HD22 0.07 0.03 -0.08 -0.04 7.74 7.72 1pwkA14 PRO 52 HA 0.12 -0.07 0.68 -0.51 4.44 4.66 1pwkA14 PRO 52 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 1pwkA14 PRO 52 HB3 0.08 0.03 0.12 -0.04 2.02 2.21 1pwkA14 PRO 52 HG2 0.03 0.03 0.15 -0.04 2.03 2.19 1pwkA14 PRO 52 HG3 0.05 0.04 0.11 -0.04 2.03 2.18 1pwkA14 PRO 52 HD2 0.06 0.09 0.24 -0.04 3.68 4.02 1pwkA14 PRO 52 HD3 0.09 0.16 0.23 -0.04 3.65 4.09 1pwkA14 THR 53 H -0.08 0.28 0.14 -0.55 8.28 8.08 1pwkA14 THR 53 HA 0.11 0.04 0.59 -0.75 4.39 4.37 1pwkA14 THR 53 HB -0.01 0.07 0.03 -0.04 4.32 4.36 1pwkA14 THR 53 HG23 0.03 0.02 0.10 -0.04 1.22 1.33 1pwkA14 TRP 54 H 0.40 0.12 0.23 -0.55 7.97 8.17 1pwkA14 TRP 54 HA 0.26 0.18 0.69 -0.75 4.62 4.99 1pwkA14 TRP 54 HB2 0.17 0.01 0.16 -0.04 3.23 3.53 1pwkA14 TRP 54 HB3 0.17 -0.14 0.06 -0.04 3.23 3.28 1pwkA14 TRP 54 HD1 0.17 -0.02 -0.09 -0.04 7.22 7.23 1pwkA14 TRP 54 HE1 0.17 0.14 -0.22 -0.04 10.20 10.25 1pwkA14 TRP 54 HE3 0.09 -0.13 -0.20 -0.04 7.59 7.31 1pwkA14 TRP 54 HZ2 -0.10 0.06 -0.12 -0.04 7.44 7.24 1pwkA14 TRP 54 HZ3 0.00 -0.04 -0.16 -0.04 7.13 6.89 1pwkA14 TRP 54 HH2 -0.59 -0.05 -0.09 -0.04 7.19 6.42 1pwkA14 HIS 55 H 0.68 0.24 0.19 -0.55 8.41 8.98 1pwkA14 HIS 55 HA 0.24 0.22 0.89 -0.75 4.63 5.23 1pwkA14 HIS 55 HB2 0.32 0.13 0.22 -0.04 3.26 3.89 1pwkA14 HIS 55 HB3 0.35 -0.03 0.19 -0.04 3.20 3.67 1pwkA14 HIS 55 HD2 0.07 -0.03 -0.01 -0.04 6.97 6.95 1pwkA14 HIS 55 HE1 -0.06 0.06 -0.04 -0.04 7.75 7.66 1pwkA14 CYS 56 H 0.31 0.06 -0.09 -0.55 8.50 8.24 1pwkA14 CYS 56 HA 0.06 0.24 0.59 -0.75 4.58 4.71 1pwkA14 CYS 56 HB2 0.17 -0.09 0.00 -0.04 2.97 3.01 1pwkA14 CYS 56 HB3 0.14 0.03 0.10 -0.04 2.97 3.20 1pwkA14 ILE 57 H -0.10 0.74 0.52 -0.55 8.25 8.86 1pwkA14 ILE 57 HA 0.03 0.14 0.91 -0.75 4.18 4.51 1pwkA14 ILE 57 HB -0.11 -0.04 0.12 -0.04 1.89 1.83 1pwkA14 ILE 57 HG12 0.12 -0.04 -0.12 -0.04 1.49 1.41 1pwkA14 ILE 57 HG13 0.15 0.42 0.12 -0.04 1.21 1.87 1pwkA14 ILE 57 HG23 0.05 0.01 0.05 -0.04 0.93 1.00 1pwkA14 ILE 57 HD13 0.10 -0.02 0.01 -0.04 0.88 0.93 1pwkA14 VAL 58 H 0.02 0.23 0.23 -0.55 8.24 8.17 1pwkA14 VAL 58 HA -0.05 0.18 0.97 -0.75 4.13 4.49 1pwkA14 VAL 58 HB 0.02 0.02 0.14 -0.04 2.12 2.26 1pwkA14 VAL 58 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 1pwkA14 VAL 58 HG23 0.01 0.00 -0.32 -0.04 0.95 0.61 1pwkA14 GLY 59 H 0.06 0.23 0.13 -0.55 8.43 8.30 1pwkA14 GLY 59 HA2 0.05 0.13 0.51 -0.51 4.01 4.19 1pwkA14 GLY 59 HA3 0.23 -0.02 0.38 -0.51 4.01 4.10 1pwkA14 ARG 60 H -0.17 0.00 0.07 -0.55 8.46 7.81 1pwkA14 ARG 60 HA 0.03 0.22 0.82 -0.75 4.34 4.66 1pwkA14 ARG 60 HB2 -0.04 -0.22 0.13 -0.04 1.90 1.73 1pwkA14 ARG 60 HB3 0.03 0.18 0.14 -0.04 1.80 2.11 1pwkA14 ARG 60 HG2 0.03 0.11 -0.17 -0.04 1.67 1.59 1pwkA14 ARG 60 HG3 0.00 -0.18 -0.62 -0.04 1.67 0.83 1pwkA14 ARG 60 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1pwkA14 ARG 60 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1pwkA14 SER 61 H -0.12 0.17 0.07 -0.55 8.46 8.03 1pwkA14 SER 61 HA -0.04 0.15 0.81 -0.75 4.49 4.67 1pwkA14 SER 61 HB2 0.06 0.13 -0.07 -0.04 3.95 4.03 1pwkA14 SER 61 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 1pwkA14 GLY 62 H -0.83 0.11 -0.10 -0.55 8.43 7.07 1pwkA14 GLY 62 HA2 -0.22 0.26 0.70 -0.51 4.01 4.24 1pwkA14 GLY 62 HA3 -0.42 0.04 0.31 -0.51 4.01 3.43 1pwkA14 ASN 63 H -0.21 0.05 -0.51 -0.55 8.53 7.31 1pwkA14 ASN 63 HA 0.02 -0.03 0.28 -0.75 4.76 4.27 1pwkA14 ASN 63 HB2 -0.03 0.03 -0.12 -0.04 2.88 2.72 1pwkA14 ASN 63 HB3 -0.05 0.28 0.11 -0.04 2.79 3.09 1pwkA14 ASN 63 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 1pwkA14 ASN 63 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 1pwkA14 PHE 64 H 0.27 0.08 -0.10 -0.55 8.34 8.04 1pwkA14 PHE 64 HA -0.02 0.26 0.73 -0.75 4.62 4.83 1pwkA14 PHE 64 HB2 -0.14 0.03 0.07 -0.04 3.15 3.07 1pwkA14 PHE 64 HB3 -0.12 0.15 -0.23 -0.04 3.06 2.82 1pwkA14 PHE 64 HD2 -0.05 0.03 -0.23 -0.04 7.28 6.99 1pwkA14 PHE 64 HE2 -0.08 0.10 -0.21 -0.04 7.38 7.15 1pwkA14 PHE 64 HZ -0.25 0.02 -0.20 -0.04 7.32 6.85 1pwkA14 GLY 65 H 0.23 0.11 -0.08 -0.55 8.43 8.15 1pwkA14 GLY 65 HA2 0.01 0.22 0.64 -0.51 4.01 4.37 1pwkA14 GLY 65 HA3 0.17 0.10 0.26 -0.51 4.01 4.03 1pwkA14 SER 66 H 0.07 0.08 -0.15 -0.55 8.46 7.92 1pwkA14 SER 66 HA -0.06 0.24 0.76 -0.75 4.49 4.68 1pwkA14 SER 66 HB2 0.02 0.02 -0.03 -0.04 3.95 3.93 1pwkA14 SER 66 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 1pwkA14 TYR 67 H 0.01 0.08 -0.67 -0.55 8.29 7.16 1pwkA14 TYR 67 HA -0.05 0.23 0.85 -0.75 4.56 4.84 1pwkA14 TYR 67 HB2 -0.00 0.04 -0.12 -0.04 3.06 2.93 1pwkA14 TYR 67 HB3 0.00 0.05 -0.10 -0.04 2.98 2.90 1pwkA14 TYR 67 HD2 0.09 0.02 -0.28 -0.04 7.15 6.94 1pwkA14 TYR 67 HE2 -0.13 0.03 -0.05 -0.04 6.85 6.65 1pwkA14 VAL 68 H -0.17 0.03 -0.18 -0.55 8.24 7.37 1pwkA14 VAL 68 HA 0.14 0.10 0.16 -0.75 4.13 3.78 1pwkA14 VAL 68 HB -0.93 0.00 -0.12 -0.04 2.12 1.04 1pwkA14 VAL 68 HG13 -0.62 0.02 -0.17 -0.04 0.97 0.16 1pwkA14 VAL 68 HG23 -0.83 0.03 -0.01 -0.04 0.95 0.10 1pwkA14 THR 69 H -0.28 -0.05 -0.91 -0.55 8.28 6.49 1pwkA14 THR 69 HA -0.22 0.09 0.29 -0.75 4.39 3.79 1pwkA14 THR 69 HB -0.13 -0.01 -0.01 -0.04 4.32 4.13 1pwkA14 THR 69 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 1pwkA14 HIS 70 H -0.21 0.12 -0.07 -0.55 8.41 7.71 1pwkA14 HIS 70 HA -0.39 -0.00 0.27 -0.75 4.63 3.76 1pwkA14 HIS 70 HB2 -0.40 0.10 -0.16 -0.04 3.26 2.76 1pwkA14 HIS 70 HB3 -0.31 0.13 -0.24 -0.04 3.20 2.74 1pwkA14 HIS 70 HD2 -0.40 -0.01 -0.07 -0.04 6.97 6.44 1pwkA14 HIS 70 HE1 -0.11 -0.02 0.02 -0.04 7.75 7.59 1pwkA14 GLU 71 H -0.06 -0.15 -0.99 -0.55 8.60 6.85 1pwkA14 GLU 71 HA -0.04 -0.05 0.17 -0.75 4.29 3.62 1pwkA14 GLU 71 HB2 -0.11 0.26 0.03 -0.04 2.09 2.23 1pwkA14 GLU 71 HB3 -0.08 -0.00 0.20 -0.04 1.99 2.07 1pwkA14 GLU 71 HG2 -0.05 0.01 -0.07 -0.04 2.34 2.19 1pwkA14 GLU 71 HG3 -0.04 -0.02 -0.04 -0.04 2.34 2.20 1pwkA14 THR 72 H -0.04 0.47 -0.14 -0.55 8.28 8.02 1pwkA14 THR 72 HA -0.20 0.19 0.71 -0.75 4.39 4.34 1pwkA14 THR 72 HB -0.28 -0.01 -0.02 -0.04 4.32 3.97 1pwkA14 THR 72 HG23 0.13 0.04 0.05 -0.04 1.22 1.40 1pwkA14 LYS 73 H -0.06 0.21 0.04 -0.55 8.42 8.06 1pwkA14 LYS 73 HA -0.04 0.10 0.52 -0.75 4.32 4.14 1pwkA14 LYS 73 HB2 -0.11 0.20 -0.13 -0.04 1.87 1.79 1pwkA14 LYS 73 HB3 -0.24 -0.13 0.08 -0.04 1.79 1.46 1pwkA14 LYS 73 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 1pwkA14 LYS 73 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1pwkA14 LYS 73 HD2 0.07 -0.11 -0.02 -0.04 1.69 1.59 1pwkA14 LYS 73 HD3 -0.02 0.06 -0.72 -0.04 1.68 0.97 1pwkA14 LYS 73 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.97 1pwkA14 LYS 73 HE3 0.07 -0.06 -0.04 -0.04 2.99 2.91 1pwkA14 HIS 74 H -0.47 0.14 0.23 -0.55 8.41 7.77 1pwkA14 HIS 74 HA -0.31 0.36 1.00 -0.75 4.63 4.92 1pwkA14 HIS 74 HB2 -0.00 -0.09 0.14 -0.04 3.26 3.27 1pwkA14 HIS 74 HB3 -0.04 0.03 0.11 -0.04 3.20 3.25 1pwkA14 HIS 74 HD2 0.24 -0.03 -0.49 -0.04 6.97 6.65 1pwkA14 HIS 74 HE1 -0.28 0.05 -0.03 -0.04 7.75 7.45 1pwkA14 PHE 75 H -0.14 0.24 0.14 -0.55 8.34 8.04 1pwkA14 PHE 75 HA 0.38 0.00 0.49 -0.75 4.62 4.74 1pwkA14 PHE 75 HB2 0.24 0.08 0.12 -0.04 3.15 3.55 1pwkA14 PHE 75 HB3 0.26 0.24 0.16 -0.04 3.06 3.69 1pwkA14 PHE 75 HD2 0.15 0.03 -0.47 -0.04 7.28 6.95 1pwkA14 PHE 75 HE2 0.13 -0.01 -0.17 -0.04 7.38 7.28 1pwkA14 PHE 75 HZ 0.07 -0.00 -0.13 -0.04 7.32 7.22 1pwkA14 ILE 76 H 0.35 0.99 0.44 -0.55 8.25 9.48 1pwkA14 ILE 76 HA 0.36 0.24 1.02 -0.75 4.18 5.05 1pwkA14 ILE 76 HB 0.11 -0.09 -0.03 -0.04 1.89 1.84 1pwkA14 ILE 76 HG12 -0.03 0.04 -0.21 -0.04 1.49 1.25 1pwkA14 ILE 76 HG13 0.09 0.05 0.08 -0.04 1.21 1.38 1pwkA14 ILE 76 HG23 0.02 0.04 -0.07 -0.04 0.93 0.88 1pwkA14 ILE 76 HD13 0.21 -0.01 -0.05 -0.04 0.88 0.99 1pwkA14 TYR 77 H 0.01 0.38 0.30 -0.55 8.29 8.43 1pwkA14 TYR 77 HA -0.43 0.24 0.87 -0.75 4.56 4.49 1pwkA14 TYR 77 HB2 -0.26 0.04 0.02 -0.04 3.06 2.83 1pwkA14 TYR 77 HB3 -0.30 0.09 0.06 -0.04 2.98 2.79 1pwkA14 TYR 77 HD2 0.08 -0.09 -0.18 -0.04 7.15 6.92 1pwkA14 TYR 77 HE2 0.17 -0.01 -0.08 -0.04 6.85 6.89 1pwkA14 PHE 78 H -0.64 0.77 0.39 -0.55 8.34 8.31 1pwkA14 PHE 78 HA 0.07 -0.06 1.01 -0.75 4.62 4.88 1pwkA14 PHE 78 HB2 0.03 0.08 0.02 -0.04 3.15 3.23 1pwkA14 PHE 78 HB3 -0.03 -0.03 -0.04 -0.04 3.06 2.92 1pwkA14 PHE 78 HD2 -0.01 -0.01 -0.34 -0.04 7.28 6.88 1pwkA14 PHE 78 HE2 -0.00 -0.03 -0.17 -0.04 7.38 7.13 1pwkA14 PHE 78 HZ 0.01 0.04 -0.17 -0.04 7.32 7.16 1pwkA14 TYR 79 H 0.43 0.45 0.13 -0.55 8.29 8.75 1pwkA14 TYR 79 HA 0.17 0.19 1.12 -0.75 4.56 5.29 1pwkA14 TYR 79 HB2 0.08 0.14 0.20 -0.04 3.06 3.44 1pwkA14 TYR 79 HB3 0.09 0.03 -0.01 -0.04 2.98 3.05 1pwkA14 TYR 79 HD2 0.09 -0.09 -0.30 -0.04 7.15 6.82 1pwkA14 TYR 79 HE2 0.16 0.04 -0.09 -0.04 6.85 6.93 1pwkA14 LEU 80 H 0.16 0.79 0.10 -0.55 8.37 8.86 1pwkA14 LEU 80 HA 0.08 0.14 0.78 -0.75 4.35 4.59 1pwkA14 LEU 80 HB2 0.08 -0.05 0.14 -0.04 1.64 1.77 1pwkA14 LEU 80 HB3 0.04 0.03 0.06 -0.04 1.64 1.72 1pwkA14 LEU 80 HG -0.03 0.04 -0.14 -0.04 1.64 1.47 1pwkA14 LEU 80 HD13 0.29 0.02 -0.47 -0.04 0.93 0.73 1pwkA14 LEU 80 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1pwkA14 GLY 81 H 0.09 0.93 0.13 -0.55 8.43 9.04 1pwkA14 GLY 81 HA2 0.06 0.05 0.51 -0.51 4.01 4.12 1pwkA14 GLY 81 HA3 0.05 0.06 0.56 -0.51 4.01 4.17 1pwkA14 GLN 82 H 0.07 0.42 0.38 -0.55 8.47 8.80 1pwkA14 GLN 82 HA 0.11 0.21 0.89 -0.75 4.36 4.82 1pwkA14 GLN 82 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 1pwkA14 GLN 82 HB3 0.05 -0.04 0.10 -0.04 2.02 2.08 1pwkA14 GLN 82 HG2 0.03 -0.00 -0.02 -0.04 2.40 2.37 1pwkA14 GLN 82 HG3 0.05 0.10 -0.12 -0.04 2.39 2.37 1pwkA14 GLN 82 HE21 0.03 0.02 0.05 -0.04 6.97 7.03 1pwkA14 GLN 82 HE22 0.03 0.01 0.05 -0.04 7.69 7.74 1pwkA14 VAL 83 H 0.07 0.21 0.19 -0.55 8.24 8.16 1pwkA14 VAL 83 HA 0.03 0.40 0.98 -0.75 4.13 4.78 1pwkA14 VAL 83 HB 0.05 -0.08 0.10 -0.04 2.12 2.15 1pwkA14 VAL 83 HG13 0.02 -0.01 0.10 -0.04 0.97 1.05 1pwkA14 VAL 83 HG23 0.04 0.01 0.10 -0.04 0.95 1.06 1pwkA14 ALA 84 H -0.03 0.48 0.12 -0.55 8.40 8.43 1pwkA14 ALA 84 HA -0.41 0.23 0.96 -0.75 4.34 4.37 1pwkA14 ALA 84 HB3 -1.24 0.01 -0.15 -0.04 1.41 -0.02 1pwkA14 ILE 85 H -0.20 0.42 0.24 -0.55 8.25 8.16 1pwkA14 ILE 85 HA -0.26 0.33 1.09 -0.75 4.18 4.59 1pwkA14 ILE 85 HB -0.22 -0.04 0.08 -0.04 1.89 1.68 1pwkA14 ILE 85 HG12 -0.06 0.15 -0.07 -0.04 1.49 1.47 1pwkA14 ILE 85 HG13 0.00 -0.11 -0.09 -0.04 1.21 0.98 1pwkA14 ILE 85 HG23 -0.38 -0.01 -0.26 -0.04 0.93 0.24 1pwkA14 ILE 85 HD13 0.11 0.01 -0.14 -0.04 0.88 0.82 1pwkA14 LEU 86 H -0.36 0.70 0.32 -0.55 8.37 8.47 1pwkA14 LEU 86 HA -0.37 0.14 1.23 -0.75 4.35 4.60 1pwkA14 LEU 86 HB2 -0.66 -0.03 0.19 -0.04 1.64 1.10 1pwkA14 LEU 86 HB3 -0.68 0.07 0.07 -0.04 1.64 1.05 1pwkA14 LEU 86 HG -0.52 -0.01 -0.31 -0.04 1.64 0.77 1pwkA14 LEU 86 HD13 -1.40 -0.05 -0.31 -0.04 0.93 -0.87 1pwkA14 LEU 86 HD23 -0.88 -0.07 -0.05 -0.04 0.89 -0.15 1pwkA14 LEU 87 H -0.20 0.43 0.21 -0.55 8.37 8.26 1pwkA14 LEU 87 HA 0.08 0.10 0.82 -0.75 4.35 4.60 1pwkA14 LEU 87 HB2 -0.01 0.02 -0.06 -0.04 1.64 1.54 1pwkA14 LEU 87 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.56 1pwkA14 LEU 87 HG 0.23 -0.09 -0.02 -0.04 1.64 1.71 1pwkA14 LEU 87 HD13 -0.40 0.02 -0.11 -0.04 0.93 0.40 1pwkA14 LEU 87 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.47 1pwkA14 PHE 88 H 0.72 0.05 0.06 -0.55 8.34 8.62 1pwkA14 PHE 88 HA 0.46 -0.01 0.48 -0.75 4.62 4.80 1pwkA14 PHE 88 HB2 0.18 0.18 0.09 -0.04 3.15 3.56 1pwkA14 PHE 88 HB3 0.25 0.09 0.14 -0.04 3.06 3.50 1pwkA14 PHE 88 HD2 0.07 0.03 0.06 -0.04 7.28 7.41 1pwkA14 PHE 88 HE2 0.17 0.10 -0.09 -0.04 7.38 7.52 1pwkA14 PHE 88 HZ 0.06 -0.03 -0.08 -0.04 7.32 7.23 1pwkA14 LYS 89 H 0.08 0.28 0.20 -0.55 8.42 8.43 1pwkA14 LYS 89 HA -0.13 0.25 1.07 -0.75 4.32 4.75 1pwkA14 LYS 89 HB2 -1.35 -0.09 -0.11 -0.04 1.87 0.28 1pwkA14 LYS 89 HB3 -0.72 -0.03 0.08 -0.04 1.79 1.07 1pwkA14 LYS 89 HG2 -0.31 -0.00 0.05 -0.04 1.46 1.16 1pwkA14 LYS 89 HG3 -0.56 0.14 -0.21 -0.04 1.46 0.80 1pwkA14 LYS 89 HD2 -0.37 -0.10 -0.12 -0.04 1.69 1.06 1pwkA14 LYS 89 HD3 -0.27 0.07 -0.10 -0.04 1.68 1.34 1pwkA14 LYS 89 HE2 -1.02 -0.09 -0.16 -0.04 2.99 1.67 1pwkA14 LYS 89 HE3 -0.22 -0.00 -0.16 -0.04 2.99 2.57 1pwkA14 SER 90 H -0.35 0.28 0.13 -0.55 8.46 7.98 1pwkA14 SER 90 HA -0.36 0.13 0.67 -0.75 4.49 4.17 1pwkA14 SER 90 HB2 -0.38 0.02 0.09 -0.04 3.95 3.64 1pwkA14 SER 90 HB3 -0.47 0.07 0.17 -0.04 3.93 3.65 1pwkA14 GLY 91 H -0.32 -0.06 -0.76 -0.55 8.43 6.74 1pwkA14 GLY 91 HA2 -0.19 0.03 0.09 -0.51 4.01 3.43 1pwkA14 GLY 91 HA3 -0.17 0.23 0.46 -0.51 4.01 4.02