============================================================================= 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 -0.656 3.785 -11.580 -99.200 -91.000 TYR 41 0.840 1.327 -0.905 -9.795 -99.200 -91.000 PHE 46 1.000 -0.173 -7.064 -3.244 -99.200 -91.000 TYR 50 0.840 0.188 -14.092 -2.924 -99.200 -91.000 TRP 54 1.040 -4.453 -10.664 -2.995 -99.200 -91.000 TRP6 54 1.020 -4.257 -11.799 -0.940 -99.200 -91.000 HIS 55 0.900 -11.650 -7.997 -0.480 -99.200 -91.000 PHE 64 1.000 -8.729 2.965 5.477 -99.200 -91.000 TYR 67 0.840 -8.738 -3.857 12.853 -99.200 -91.000 HIS 70 0.900 -17.608 -10.085 10.161 -99.200 -91.000 HIS 74 0.900 -4.178 -13.904 3.920 -99.200 -91.000 PHE 75 1.000 -6.795 -8.674 9.889 -99.200 -91.000 TYR 77 0.840 -5.636 -0.376 8.299 -99.200 -91.000 PHE 78 1.000 0.923 -0.387 4.476 -99.200 -91.000 TYR 79 0.840 -3.473 3.234 10.562 -99.200 -91.000 PHE 88 1.000 -9.754 -7.113 3.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA5 MET 1 HA 0.01 -0.08 0.22 -0.75 4.52 3.92 1pwkA5 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.16 1pwkA5 MET 1 HB3 0.01 -0.02 -0.06 -0.04 2.03 1.92 1pwkA5 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 1pwkA5 MET 1 HG3 0.00 0.00 0.04 -0.04 2.56 2.56 1pwkA5 MET 1 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.04 1pwkA5 SER 2 H 0.01 0.22 0.11 -0.55 8.46 8.25 1pwkA5 SER 2 HA 0.01 0.10 0.57 -0.75 4.49 4.42 1pwkA5 SER 2 HB2 0.01 -0.08 0.01 -0.04 3.95 3.84 1pwkA5 SER 2 HB3 0.01 0.19 -0.16 -0.04 3.93 3.93 1pwkA5 ASP 3 H 0.02 0.21 0.01 -0.55 8.40 8.08 1pwkA5 ASP 3 HA 0.01 0.24 0.92 -0.75 4.63 5.05 1pwkA5 ASP 3 HB2 0.00 -0.01 0.17 -0.04 2.71 2.83 1pwkA5 ASP 3 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 1pwkA5 ARG 4 H 0.02 0.27 -0.26 -0.55 8.46 7.94 1pwkA5 ARG 4 HA 0.03 0.02 0.75 -0.75 4.34 4.38 1pwkA5 ARG 4 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 1pwkA5 ARG 4 HB3 0.03 0.00 0.02 -0.04 1.80 1.81 1pwkA5 ARG 4 HG2 0.02 -0.00 -0.02 -0.04 1.67 1.62 1pwkA5 ARG 4 HG3 0.02 0.06 0.09 -0.04 1.67 1.80 1pwkA5 ARG 4 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1pwkA5 ARG 4 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1pwkA5 LYS 5 H 0.02 0.46 -0.18 -0.55 8.42 8.17 1pwkA5 LYS 5 HA 0.02 0.12 0.40 -0.75 4.32 4.11 1pwkA5 LYS 5 HB2 0.01 0.05 -0.06 -0.04 1.87 1.83 1pwkA5 LYS 5 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 1pwkA5 LYS 5 HG2 -0.02 0.07 0.03 -0.04 1.46 1.51 1pwkA5 LYS 5 HG3 0.03 -0.12 0.18 -0.04 1.46 1.51 1pwkA5 LYS 5 HD2 0.05 -0.02 -0.44 -0.04 1.69 1.23 1pwkA5 LYS 5 HD3 -0.00 0.07 -0.15 -0.04 1.68 1.56 1pwkA5 LYS 5 HE2 0.06 -0.11 0.00 -0.04 2.99 2.91 1pwkA5 LYS 5 HE3 0.02 0.11 0.04 -0.04 2.99 3.12 1pwkA5 ALA 6 H 0.06 -0.04 0.00 -0.55 8.40 7.88 1pwkA5 ALA 6 HA 0.11 -0.08 0.37 -0.75 4.34 3.99 1pwkA5 ALA 6 HB3 0.07 0.08 0.01 -0.04 1.41 1.52 1pwkA5 VAL 7 H 0.15 0.13 0.19 -0.55 8.24 8.16 1pwkA5 VAL 7 HA 0.09 0.13 0.73 -0.75 4.13 4.33 1pwkA5 VAL 7 HB 0.03 -0.05 -0.05 -0.04 2.12 2.01 1pwkA5 VAL 7 HG13 0.04 0.06 0.08 -0.04 0.97 1.10 1pwkA5 VAL 7 HG23 0.03 -0.01 -0.38 -0.04 0.95 0.55 1pwkA5 ILE 8 H 0.10 0.15 0.19 -0.55 8.25 8.13 1pwkA5 ILE 8 HA 0.32 -0.08 0.75 -0.75 4.18 4.41 1pwkA5 ILE 8 HB 0.06 0.04 0.06 -0.04 1.89 2.01 1pwkA5 ILE 8 HG12 0.06 -0.02 0.03 -0.04 1.49 1.51 1pwkA5 ILE 8 HG13 0.05 0.00 0.09 -0.04 1.21 1.31 1pwkA5 ILE 8 HG23 0.09 0.04 0.01 -0.04 0.93 1.03 1pwkA5 ILE 8 HD13 -0.06 0.01 0.00 -0.04 0.88 0.78 1pwkA5 LYS 9 H 0.26 0.46 0.46 -0.55 8.42 9.05 1pwkA5 LYS 9 HA 0.06 0.22 0.96 -0.75 4.32 4.81 1pwkA5 LYS 9 HB2 0.22 0.01 -0.11 -0.04 1.87 1.94 1pwkA5 LYS 9 HB3 0.30 -0.06 0.01 -0.04 1.79 2.00 1pwkA5 LYS 9 HG2 0.08 0.00 -0.22 -0.04 1.46 1.28 1pwkA5 LYS 9 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 1pwkA5 LYS 9 HD2 -0.14 0.00 -0.08 -0.04 1.69 1.43 1pwkA5 LYS 9 HD3 0.02 -0.06 -0.12 -0.04 1.68 1.48 1pwkA5 LYS 9 HE2 0.17 0.01 -0.09 -0.04 2.99 3.03 1pwkA5 LYS 9 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 1pwkA5 ASN 10 H 0.15 0.46 0.38 -0.55 8.53 8.98 1pwkA5 ASN 10 HA -0.07 0.23 0.89 -0.75 4.76 5.05 1pwkA5 ASN 10 HB2 -0.14 0.07 -0.15 -0.04 2.88 2.62 1pwkA5 ASN 10 HB3 -0.12 -0.09 -0.04 -0.04 2.79 2.50 1pwkA5 ASN 10 HD21 -0.17 0.04 -0.05 -0.04 7.03 6.81 1pwkA5 ASN 10 HD22 -0.22 0.02 -0.05 -0.04 7.74 7.44 1pwkA5 ALA 11 H -0.19 0.27 0.10 -0.55 8.40 8.04 1pwkA5 ALA 11 HA -0.18 0.01 0.66 -0.75 4.34 4.08 1pwkA5 ALA 11 HB3 -0.07 0.00 -0.06 -0.04 1.41 1.25 1pwkA5 ASP 12 H -0.20 0.25 0.05 -0.55 8.40 7.95 1pwkA5 ASP 12 HA -0.05 0.23 0.89 -0.75 4.63 4.95 1pwkA5 ASP 12 HB2 -0.13 0.06 -0.04 -0.04 2.71 2.56 1pwkA5 ASP 12 HB3 -0.09 -0.11 0.27 -0.04 2.70 2.73 1pwkA5 MET 13 H -0.01 0.34 0.06 -0.55 8.47 8.32 1pwkA5 MET 13 HA 0.14 0.22 0.46 -0.75 4.52 4.58 1pwkA5 MET 13 HB2 0.08 -0.13 0.17 -0.04 2.15 2.22 1pwkA5 MET 13 HB3 0.07 0.23 0.02 -0.04 2.03 2.30 1pwkA5 MET 13 HG2 -0.06 -0.05 -0.33 -0.04 2.63 2.15 1pwkA5 MET 13 HG3 -0.05 -0.23 -0.14 -0.04 2.56 2.09 1pwkA5 MET 13 HE3 -0.22 0.05 -0.18 -0.04 2.10 1.71 1pwkA5 SER 14 H 0.10 0.20 0.15 -0.55 8.46 8.37 1pwkA5 SER 14 HA 0.03 0.20 0.40 -0.75 4.49 4.37 1pwkA5 SER 14 HB2 0.05 -0.13 0.11 -0.04 3.95 3.93 1pwkA5 SER 14 HB3 0.03 0.09 0.13 -0.04 3.93 4.15 1pwkA5 GLU 15 H -0.03 -0.04 -0.54 -0.55 8.60 7.45 1pwkA5 GLU 15 HA -0.07 -0.04 0.27 -0.75 4.29 3.70 1pwkA5 GLU 15 HB2 -0.03 0.31 0.43 -0.04 2.09 2.76 1pwkA5 GLU 15 HB3 -0.05 -0.03 0.10 -0.04 1.99 1.97 1pwkA5 GLU 15 HG2 -0.04 -0.08 -0.08 -0.04 2.34 2.10 1pwkA5 GLU 15 HG3 -0.02 0.13 -0.57 -0.04 2.34 1.85 1pwkA5 ASP 16 H -0.05 0.17 -0.66 -0.55 8.40 7.31 1pwkA5 ASP 16 HA -0.09 0.16 0.37 -0.75 4.63 4.32 1pwkA5 ASP 16 HB2 -0.10 0.09 0.06 -0.04 2.71 2.72 1pwkA5 ASP 16 HB3 -0.05 0.11 0.05 -0.04 2.70 2.77 1pwkA5 MET 17 H -0.14 -0.06 -0.47 -0.55 8.47 7.25 1pwkA5 MET 17 HA -0.31 0.24 0.63 -0.75 4.52 4.33 1pwkA5 MET 17 HB2 -0.21 -0.11 -0.02 -0.04 2.15 1.77 1pwkA5 MET 17 HB3 -0.20 0.07 -0.09 -0.04 2.03 1.77 1pwkA5 MET 17 HG2 -0.81 0.14 -0.08 -0.04 2.63 1.84 1pwkA5 MET 17 HG3 -0.41 -0.07 -0.10 -0.04 2.56 1.94 1pwkA5 MET 17 HE3 -0.04 -0.04 -0.03 -0.04 2.10 1.95 1pwkA5 GLN 18 H -0.13 -0.00 -0.24 -0.55 8.47 7.55 1pwkA5 GLN 18 HA -0.19 0.07 0.34 -0.75 4.36 3.83 1pwkA5 GLN 18 HB2 -0.12 0.19 0.08 -0.04 2.15 2.27 1pwkA5 GLN 18 HB3 -0.17 0.06 0.07 -0.04 2.02 1.94 1pwkA5 GLN 18 HG2 -0.12 0.01 0.01 -0.04 2.40 2.27 1pwkA5 GLN 18 HG3 -0.10 -0.22 0.03 -0.04 2.39 2.05 1pwkA5 GLN 18 HE21 -0.06 0.09 -0.02 -0.04 6.97 6.94 1pwkA5 GLN 18 HE22 -0.10 0.02 0.01 -0.04 7.69 7.58 1pwkA5 GLN 19 H -0.13 0.19 -0.72 -0.55 8.47 7.27 1pwkA5 GLN 19 HA -0.11 0.14 0.57 -0.75 4.36 4.20 1pwkA5 GLN 19 HB2 -0.09 0.05 0.03 -0.04 2.15 2.10 1pwkA5 GLN 19 HB3 -0.11 0.11 0.11 -0.04 2.02 2.09 1pwkA5 GLN 19 HG2 -0.08 -0.00 -0.24 -0.04 2.40 2.04 1pwkA5 GLN 19 HG3 -0.07 -0.01 -0.00 -0.04 2.39 2.27 1pwkA5 GLN 19 HE21 -0.07 -0.00 -0.06 -0.04 6.97 6.80 1pwkA5 GLN 19 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1pwkA5 ASP 20 H -0.16 0.44 -0.03 -0.55 8.40 8.10 1pwkA5 ASP 20 HA -0.12 0.06 0.42 -0.75 4.63 4.24 1pwkA5 ASP 20 HB2 -0.27 0.09 0.17 -0.04 2.71 2.66 1pwkA5 ASP 20 HB3 -0.41 -0.02 0.12 -0.04 2.70 2.34 1pwkA5 ALA 21 H -0.07 0.30 -0.70 -0.55 8.40 7.38 1pwkA5 ALA 21 HA 0.25 0.11 0.52 -0.75 4.34 4.46 1pwkA5 ALA 21 HB3 -0.04 -0.02 -0.05 -0.04 1.41 1.25 1pwkA5 VAL 22 H -0.16 0.40 -0.21 -0.55 8.24 7.72 1pwkA5 VAL 22 HA -0.13 0.04 0.38 -0.75 4.13 3.66 1pwkA5 VAL 22 HB -0.13 0.09 0.17 -0.04 2.12 2.21 1pwkA5 VAL 22 HG13 -0.06 -0.01 -0.03 -0.04 0.97 0.83 1pwkA5 VAL 22 HG23 -0.39 -0.04 0.09 -0.04 0.95 0.57 1pwkA5 ASP 23 H -0.04 0.40 -0.39 -0.55 8.40 7.82 1pwkA5 ASP 23 HA 0.01 0.13 0.74 -0.75 4.63 4.76 1pwkA5 ASP 23 HB2 -0.00 -0.00 0.01 -0.04 2.71 2.67 1pwkA5 ASP 23 HB3 -0.03 0.03 0.03 -0.04 2.70 2.70 1pwkA5 CYS 24 H 0.04 0.36 -0.30 -0.55 8.50 8.05 1pwkA5 CYS 24 HA 0.15 0.03 0.43 -0.75 4.58 4.44 1pwkA5 CYS 24 HB2 0.07 0.08 0.18 -0.04 2.97 3.26 1pwkA5 CYS 24 HB3 0.24 0.01 0.21 -0.04 2.97 3.39 1pwkA5 ALA 25 H 0.09 0.16 -0.85 -0.55 8.40 7.25 1pwkA5 ALA 25 HA 0.13 0.07 0.59 -0.75 4.34 4.38 1pwkA5 ALA 25 HB3 0.20 0.01 0.01 -0.04 1.41 1.59 1pwkA5 THR 26 H 0.07 0.31 -0.20 -0.55 8.28 7.92 1pwkA5 THR 26 HA 0.05 0.07 0.46 -0.75 4.39 4.22 1pwkA5 THR 26 HB 0.03 0.02 0.22 -0.04 4.32 4.54 1pwkA5 THR 26 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1pwkA5 GLN 27 H 0.07 0.73 -0.07 -0.55 8.47 8.65 1pwkA5 GLN 27 HA -0.00 0.09 0.48 -0.75 4.36 4.17 1pwkA5 GLN 27 HB2 0.12 0.09 0.09 -0.04 2.15 2.42 1pwkA5 GLN 27 HB3 0.05 -0.02 -0.03 -0.04 2.02 1.98 1pwkA5 GLN 27 HG2 0.04 -0.01 -0.03 -0.04 2.40 2.36 1pwkA5 GLN 27 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.34 1pwkA5 GLN 27 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.85 1pwkA5 GLN 27 HE22 0.01 -0.08 0.05 -0.04 7.69 7.63 1pwkA5 ALA 28 H 0.14 0.23 -0.59 -0.55 8.40 7.63 1pwkA5 ALA 28 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1pwkA5 ALA 28 HB3 0.27 -0.03 0.19 -0.04 1.41 1.80 1pwkA5 MET 29 H 0.06 0.43 -0.38 -0.55 8.47 8.03 1pwkA5 MET 29 HA 0.05 0.35 0.64 -0.75 4.52 4.80 1pwkA5 MET 29 HB2 0.04 0.07 0.11 -0.04 2.15 2.33 1pwkA5 MET 29 HB3 0.03 -0.06 0.09 -0.04 2.03 2.05 1pwkA5 MET 29 HG2 0.04 -0.05 0.02 -0.04 2.63 2.59 1pwkA5 MET 29 HG3 0.06 0.17 0.08 -0.04 2.56 2.83 1pwkA5 MET 29 HE3 0.07 0.04 -0.12 -0.04 2.10 2.04 1pwkA5 GLU 30 H -0.01 0.07 -0.60 -0.55 8.60 7.51 1pwkA5 GLU 30 HA -0.03 0.08 0.60 -0.75 4.29 4.18 1pwkA5 GLU 30 HB2 -0.01 0.07 0.08 -0.04 2.09 2.18 1pwkA5 GLU 30 HB3 -0.04 -0.04 0.20 -0.04 1.99 2.07 1pwkA5 GLU 30 HG2 -0.06 0.00 -0.19 -0.04 2.34 2.05 1pwkA5 GLU 30 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1pwkA5 LYS 31 H -0.16 0.75 0.03 -0.55 8.42 8.49 1pwkA5 LYS 31 HA -0.24 0.10 0.66 -0.75 4.32 4.08 1pwkA5 LYS 31 HB2 -0.60 -0.07 0.05 -0.04 1.87 1.20 1pwkA5 LYS 31 HB3 -0.34 -0.02 0.06 -0.04 1.79 1.45 1pwkA5 LYS 31 HG2 -0.46 0.17 0.17 -0.04 1.46 1.30 1pwkA5 LYS 31 HG3 -1.56 -0.06 -0.20 -0.04 1.46 -0.39 1pwkA5 LYS 31 HD2 -0.62 -0.02 -0.12 -0.04 1.69 0.89 1pwkA5 LYS 31 HD3 -2.08 -0.06 -0.09 -0.04 1.68 -0.59 1pwkA5 LYS 31 HE2 -0.73 -0.02 -0.05 -0.04 2.99 2.16 1pwkA5 LYS 31 HE3 -1.23 -0.03 -0.07 -0.04 2.99 1.61 1pwkA5 TYR 32 H -0.13 0.52 -0.06 -0.55 8.29 8.08 1pwkA5 TYR 32 HA -0.06 0.09 0.91 -0.75 4.56 4.74 1pwkA5 TYR 32 HB2 -0.07 0.23 0.05 -0.04 3.06 3.24 1pwkA5 TYR 32 HB3 -0.04 -0.34 -0.05 -0.04 2.98 2.51 1pwkA5 TYR 32 HD2 -0.15 0.01 -0.02 -0.04 7.15 6.94 1pwkA5 TYR 32 HE2 -0.24 0.01 -0.03 -0.04 6.85 6.55 1pwkA5 ASN 33 H 0.10 0.12 0.09 -0.55 8.53 8.29 1pwkA5 ASN 33 HA 0.04 0.32 0.90 -0.75 4.76 5.27 1pwkA5 ASN 33 HB2 0.03 -0.06 0.06 -0.04 2.88 2.86 1pwkA5 ASN 33 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 1pwkA5 ASN 33 HD21 -0.00 0.06 -0.05 -0.04 7.03 6.99 1pwkA5 ASN 33 HD22 0.01 -0.07 -0.01 -0.04 7.74 7.62 1pwkA5 ILE 34 H 0.07 -0.02 -0.18 -0.55 8.25 7.57 1pwkA5 ILE 34 HA 0.01 0.29 0.74 -0.75 4.18 4.46 1pwkA5 ILE 34 HB -0.04 -0.41 0.15 -0.04 1.89 1.55 1pwkA5 ILE 34 HG12 0.03 0.07 -0.02 -0.04 1.49 1.53 1pwkA5 ILE 34 HG13 0.01 -0.02 0.07 -0.04 1.21 1.24 1pwkA5 ILE 34 HG23 -0.02 0.07 0.15 -0.04 0.93 1.08 1pwkA5 ILE 34 HD13 -0.03 0.04 0.03 -0.04 0.88 0.88 1pwkA5 GLU 35 H -0.02 0.05 0.24 -0.55 8.60 8.33 1pwkA5 GLU 35 HA -0.01 0.28 0.93 -0.75 4.29 4.73 1pwkA5 GLU 35 HB2 -0.02 0.09 -0.02 -0.04 2.09 2.10 1pwkA5 GLU 35 HB3 -0.03 0.00 0.10 -0.04 1.99 2.02 1pwkA5 GLU 35 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.20 1pwkA5 GLU 35 HG3 -0.03 0.05 0.13 -0.04 2.34 2.44 1pwkA5 LYS 36 H -0.05 -0.03 0.23 -0.55 8.42 8.01 1pwkA5 LYS 36 HA -0.05 0.27 0.78 -0.75 4.32 4.56 1pwkA5 LYS 36 HB2 -0.06 0.00 0.10 -0.04 1.87 1.87 1pwkA5 LYS 36 HB3 -0.06 0.10 0.11 -0.04 1.79 1.90 1pwkA5 LYS 36 HG2 -0.05 0.09 0.01 -0.04 1.46 1.46 1pwkA5 LYS 36 HG3 -0.04 -0.11 0.04 -0.04 1.46 1.31 1pwkA5 LYS 36 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 1pwkA5 LYS 36 HD3 -0.04 0.05 0.03 -0.04 1.68 1.68 1pwkA5 LYS 36 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1pwkA5 LYS 36 HE3 -0.03 0.05 0.01 -0.04 2.99 2.98 1pwkA5 ASP 37 H -0.09 -0.02 -0.07 -0.55 8.40 7.66 1pwkA5 ASP 37 HA -0.25 0.24 0.69 -0.75 4.63 4.56 1pwkA5 ASP 37 HB2 -0.27 -0.07 0.02 -0.04 2.71 2.35 1pwkA5 ASP 37 HB3 -1.37 0.14 0.02 -0.04 2.70 1.45 1pwkA5 ILE 38 H -0.03 -0.00 -0.39 -0.55 8.25 7.28 1pwkA5 ILE 38 HA 0.17 0.19 0.40 -0.75 4.18 4.19 1pwkA5 ILE 38 HB 0.01 0.01 -0.08 -0.04 1.89 1.80 1pwkA5 ILE 38 HG12 0.03 -0.28 -0.31 -0.04 1.49 0.89 1pwkA5 ILE 38 HG13 0.04 0.14 -0.05 -0.04 1.21 1.29 1pwkA5 ILE 38 HG23 0.07 0.01 -0.09 -0.04 0.93 0.87 1pwkA5 ILE 38 HD13 0.14 -0.10 -0.32 -0.04 0.88 0.56 1pwkA5 ALA 39 H -0.02 0.06 -0.50 -0.55 8.40 7.39 1pwkA5 ALA 39 HA -0.04 0.15 0.48 -0.75 4.34 4.19 1pwkA5 ALA 39 HB3 -0.05 0.08 0.12 -0.04 1.41 1.52 1pwkA5 ALA 40 H -0.03 0.01 -0.58 -0.55 8.40 7.26 1pwkA5 ALA 40 HA -0.01 0.13 0.61 -0.75 4.34 4.31 1pwkA5 ALA 40 HB3 -0.06 0.00 0.19 -0.04 1.41 1.50 1pwkA5 TYR 41 H 0.11 0.26 -0.43 -0.55 8.29 7.69 1pwkA5 TYR 41 HA 0.08 0.13 0.63 -0.75 4.56 4.64 1pwkA5 TYR 41 HB2 0.17 0.06 0.12 -0.04 3.06 3.37 1pwkA5 TYR 41 HB3 0.16 0.02 0.15 -0.04 2.98 3.27 1pwkA5 TYR 41 HD2 0.20 0.04 -0.01 -0.04 7.15 7.34 1pwkA5 TYR 41 HE2 0.08 -0.00 -0.05 -0.04 6.85 6.83 1pwkA5 ILE 42 H 0.08 0.30 -0.28 -0.55 8.25 7.80 1pwkA5 ILE 42 HA 0.02 0.12 0.50 -0.75 4.18 4.07 1pwkA5 ILE 42 HB -0.11 0.06 0.10 -0.04 1.89 1.90 1pwkA5 ILE 42 HG12 0.06 -0.04 -0.11 -0.04 1.49 1.37 1pwkA5 ILE 42 HG13 0.14 0.04 0.09 -0.04 1.21 1.44 1pwkA5 ILE 42 HG23 -0.60 -0.02 -0.08 -0.04 0.93 0.18 1pwkA5 ILE 42 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 1pwkA5 LYS 43 H -0.01 0.23 -0.44 -0.55 8.42 7.64 1pwkA5 LYS 43 HA 0.06 0.04 0.64 -0.75 4.32 4.31 1pwkA5 LYS 43 HB2 -0.03 0.14 0.25 -0.04 1.87 2.19 1pwkA5 LYS 43 HB3 -0.00 0.02 0.21 -0.04 1.79 1.97 1pwkA5 LYS 43 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.37 1pwkA5 LYS 43 HG3 0.02 0.00 0.23 -0.04 1.46 1.68 1pwkA5 LYS 43 HD2 -0.07 0.05 0.08 -0.04 1.69 1.71 1pwkA5 LYS 43 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.62 1pwkA5 LYS 43 HE2 -0.11 -0.03 0.02 -0.04 2.99 2.83 1pwkA5 LYS 43 HE3 -0.08 0.00 0.00 -0.04 2.99 2.87 1pwkA5 LYS 44 H 0.03 0.14 -0.57 -0.55 8.42 7.47 1pwkA5 LYS 44 HA 0.06 0.07 0.67 -0.75 4.32 4.37 1pwkA5 LYS 44 HB2 0.05 0.09 0.17 -0.04 1.87 2.14 1pwkA5 LYS 44 HB3 0.05 0.03 0.20 -0.04 1.79 2.03 1pwkA5 LYS 44 HG2 0.05 -0.06 0.09 -0.04 1.46 1.50 1pwkA5 LYS 44 HG3 0.06 -0.01 0.03 -0.04 1.46 1.50 1pwkA5 LYS 44 HD2 0.02 0.00 -0.43 -0.04 1.69 1.24 1pwkA5 LYS 44 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1pwkA5 LYS 44 HE2 0.17 -0.03 -0.03 -0.04 2.99 3.06 1pwkA5 LYS 44 HE3 0.09 0.05 -0.04 -0.04 2.99 3.05 1pwkA5 GLU 45 H -0.04 0.32 -0.33 -0.55 8.60 8.00 1pwkA5 GLU 45 HA -0.10 0.11 0.42 -0.75 4.29 3.96 1pwkA5 GLU 45 HB2 -0.11 0.01 0.21 -0.04 2.09 2.16 1pwkA5 GLU 45 HB3 -0.19 -0.05 -0.01 -0.04 1.99 1.70 1pwkA5 GLU 45 HG2 -1.09 0.05 0.09 -0.04 2.34 1.35 1pwkA5 GLU 45 HG3 -1.35 -0.09 -0.01 -0.04 2.34 0.85 1pwkA5 PHE 46 H 0.33 0.19 -0.51 -0.55 8.34 7.79 1pwkA5 PHE 46 HA -0.08 0.20 0.53 -0.75 4.62 4.52 1pwkA5 PHE 46 HB2 0.03 0.11 0.14 -0.04 3.15 3.40 1pwkA5 PHE 46 HB3 -0.44 -0.05 -0.09 -0.04 3.06 2.44 1pwkA5 PHE 46 HD2 -0.69 -0.05 -0.08 -0.04 7.28 6.41 1pwkA5 PHE 46 HE2 -0.35 -0.06 -0.09 -0.04 7.38 6.84 1pwkA5 PHE 46 HZ -0.23 -0.06 -0.31 -0.04 7.32 6.68 1pwkA5 ASP 47 H 0.32 0.35 -0.22 -0.55 8.40 8.30 1pwkA5 ASP 47 HA 0.37 0.05 0.17 -0.75 4.63 4.46 1pwkA5 ASP 47 HB2 0.14 0.20 0.24 -0.04 2.71 3.25 1pwkA5 ASP 47 HB3 0.11 -0.03 0.00 -0.04 2.70 2.74 1pwkA5 LYS 48 H 0.12 0.37 -0.30 -0.55 8.42 8.06 1pwkA5 LYS 48 HA 0.07 0.10 0.58 -0.75 4.32 4.32 1pwkA5 LYS 48 HB2 0.04 0.29 0.14 -0.04 1.87 2.30 1pwkA5 LYS 48 HB3 0.04 -0.05 0.19 -0.04 1.79 1.93 1pwkA5 LYS 48 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.43 1pwkA5 LYS 48 HG3 0.06 -0.05 0.06 -0.04 1.46 1.50 1pwkA5 LYS 48 HD2 0.05 0.03 0.04 -0.04 1.69 1.77 1pwkA5 LYS 48 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 1pwkA5 LYS 48 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 1pwkA5 LYS 48 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1pwkA5 LYS 49 H 0.14 0.09 -1.07 -0.55 8.42 7.03 1pwkA5 LYS 49 HA 0.05 0.04 0.32 -0.75 4.32 3.98 1pwkA5 LYS 49 HB2 -0.01 0.10 -0.22 -0.04 1.87 1.70 1pwkA5 LYS 49 HB3 -0.06 0.32 0.03 -0.04 1.79 2.04 1pwkA5 LYS 49 HG2 -0.07 -0.05 0.07 -0.04 1.46 1.37 1pwkA5 LYS 49 HG3 -0.04 -0.06 0.20 -0.04 1.46 1.51 1pwkA5 LYS 49 HD2 0.02 -0.01 0.07 -0.04 1.69 1.73 1pwkA5 LYS 49 HD3 -0.00 0.05 0.10 -0.04 1.68 1.79 1pwkA5 LYS 49 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1pwkA5 LYS 49 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 1pwkA5 TYR 50 H 0.19 0.07 -0.06 -0.55 8.29 7.93 1pwkA5 TYR 50 HA 0.07 0.01 0.48 -0.75 4.56 4.36 1pwkA5 TYR 50 HB2 -0.07 0.10 -0.21 -0.04 3.06 2.84 1pwkA5 TYR 50 HB3 0.36 0.11 0.04 -0.04 2.98 3.44 1pwkA5 TYR 50 HD2 0.29 0.08 0.01 -0.04 7.15 7.49 1pwkA5 TYR 50 HE2 0.18 -0.05 -0.04 -0.04 6.85 6.90 1pwkA5 ASN 51 H 0.39 0.28 0.21 -0.55 8.53 8.86 1pwkA5 ASN 51 HA 0.09 0.07 0.44 -0.75 4.76 4.60 1pwkA5 ASN 51 HB2 -0.00 -0.04 -0.05 -0.04 2.88 2.74 1pwkA5 ASN 51 HB3 -0.02 0.04 0.03 -0.04 2.79 2.80 1pwkA5 ASN 51 HD21 -0.04 -0.07 0.06 -0.04 7.03 6.95 1pwkA5 ASN 51 HD22 -0.06 -0.07 0.07 -0.04 7.74 7.64 1pwkA5 PRO 52 HA -0.04 -0.07 0.58 -0.51 4.44 4.39 1pwkA5 PRO 52 HB2 -0.05 0.05 0.03 -0.04 2.28 2.26 1pwkA5 PRO 52 HB3 0.01 -0.00 0.15 -0.04 2.02 2.13 1pwkA5 PRO 52 HG2 -0.03 0.03 0.12 -0.04 2.03 2.11 1pwkA5 PRO 52 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1pwkA5 PRO 52 HD2 0.00 0.10 0.25 -0.04 3.68 4.00 1pwkA5 PRO 52 HD3 0.05 0.20 0.24 -0.04 3.65 4.10 1pwkA5 THR 53 H -0.30 0.26 0.17 -0.55 8.28 7.87 1pwkA5 THR 53 HA -0.17 0.02 0.51 -0.75 4.39 4.00 1pwkA5 THR 53 HB -0.16 0.05 -0.02 -0.04 4.32 4.16 1pwkA5 THR 53 HG23 -0.09 -0.02 0.07 -0.04 1.22 1.13 1pwkA5 TRP 54 H 0.08 0.18 0.20 -0.55 7.97 7.89 1pwkA5 TRP 54 HA 0.14 0.37 1.11 -0.75 4.62 5.49 1pwkA5 TRP 54 HB2 -0.05 0.02 0.15 -0.04 3.23 3.30 1pwkA5 TRP 54 HB3 -0.09 -0.09 0.00 -0.04 3.23 3.01 1pwkA5 TRP 54 HD1 0.23 -0.10 -0.25 -0.04 7.22 7.06 1pwkA5 TRP 54 HE1 0.44 0.16 -0.17 -0.04 10.20 10.59 1pwkA5 TRP 54 HE3 0.14 -0.09 -0.41 -0.04 7.59 7.19 1pwkA5 TRP 54 HZ2 0.52 0.07 -0.15 -0.04 7.44 7.84 1pwkA5 TRP 54 HZ3 0.10 -0.12 -0.15 -0.04 7.13 6.92 1pwkA5 TRP 54 HH2 0.62 -0.03 -0.08 -0.04 7.19 7.66 1pwkA5 HIS 55 H 0.23 0.78 0.34 -0.55 8.41 9.22 1pwkA5 HIS 55 HA -0.14 0.21 0.60 -0.75 4.63 4.54 1pwkA5 HIS 55 HB2 -1.63 -0.11 0.13 -0.04 3.26 1.60 1pwkA5 HIS 55 HB3 -0.42 0.03 0.12 -0.04 3.20 2.88 1pwkA5 HIS 55 HD2 0.10 0.02 -0.04 -0.04 6.97 7.01 1pwkA5 HIS 55 HE1 0.05 0.03 -0.09 -0.04 7.75 7.69 1pwkA5 CYS 56 H -0.07 0.34 -0.60 -0.55 8.50 7.62 1pwkA5 CYS 56 HA -0.17 0.20 0.70 -0.75 4.58 4.56 1pwkA5 CYS 56 HB2 -0.22 0.06 0.02 -0.04 2.97 2.79 1pwkA5 CYS 56 HB3 -0.34 -0.08 0.03 -0.04 2.97 2.53 1pwkA5 ILE 57 H -0.11 0.52 0.41 -0.55 8.25 8.51 1pwkA5 ILE 57 HA -0.07 0.18 0.95 -0.75 4.18 4.49 1pwkA5 ILE 57 HB 0.06 -0.09 0.03 -0.04 1.89 1.85 1pwkA5 ILE 57 HG12 -0.07 0.11 -0.40 -0.04 1.49 1.10 1pwkA5 ILE 57 HG13 -0.08 0.28 -0.18 -0.04 1.21 1.19 1pwkA5 ILE 57 HG23 -0.17 0.01 0.03 -0.04 0.93 0.76 1pwkA5 ILE 57 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 1pwkA5 VAL 58 H -0.06 0.26 0.23 -0.55 8.24 8.13 1pwkA5 VAL 58 HA -0.02 0.20 0.94 -0.75 4.13 4.50 1pwkA5 VAL 58 HB -0.03 0.00 0.07 -0.04 2.12 2.12 1pwkA5 VAL 58 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 1pwkA5 VAL 58 HG23 -0.05 0.06 -0.39 -0.04 0.95 0.53 1pwkA5 GLY 59 H 0.15 0.32 0.23 -0.55 8.43 8.58 1pwkA5 GLY 59 HA2 0.05 0.11 0.47 -0.51 4.01 4.13 1pwkA5 GLY 59 HA3 0.05 0.03 0.44 -0.51 4.01 4.02 1pwkA5 ARG 60 H 0.08 0.22 0.12 -0.55 8.46 8.32 1pwkA5 ARG 60 HA 0.10 0.29 0.81 -0.75 4.34 4.79 1pwkA5 ARG 60 HB2 0.06 -0.03 0.20 -0.04 1.90 2.09 1pwkA5 ARG 60 HB3 0.07 0.14 0.19 -0.04 1.80 2.15 1pwkA5 ARG 60 HG2 0.04 -0.00 -0.21 -0.04 1.67 1.46 1pwkA5 ARG 60 HG3 0.04 -0.11 0.03 -0.04 1.67 1.58 1pwkA5 ARG 60 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 1pwkA5 ARG 60 HD3 0.04 0.04 0.01 -0.04 3.22 3.26 1pwkA5 SER 61 H 0.33 0.46 -0.17 -0.55 8.46 8.53 1pwkA5 SER 61 HA 0.43 -0.08 0.22 -0.75 4.49 4.31 1pwkA5 SER 61 HB2 0.19 -0.00 -0.08 -0.04 3.95 4.01 1pwkA5 SER 61 HB3 0.14 0.26 -0.01 -0.04 3.93 4.28 1pwkA5 GLY 62 H 0.30 -0.05 -0.31 -0.55 8.43 7.81 1pwkA5 GLY 62 HA2 0.05 0.22 0.42 -0.51 4.01 4.19 1pwkA5 GLY 62 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.67 1pwkA5 ASN 63 H -0.28 0.04 -0.09 -0.55 8.53 7.66 1pwkA5 ASN 63 HA 0.07 0.15 0.42 -0.75 4.76 4.65 1pwkA5 ASN 63 HB2 -0.00 0.01 0.14 -0.04 2.88 2.99 1pwkA5 ASN 63 HB3 -0.01 0.23 -0.10 -0.04 2.79 2.87 1pwkA5 ASN 63 HD21 -0.06 0.01 -0.03 -0.04 7.03 6.91 1pwkA5 ASN 63 HD22 -0.03 0.06 -0.02 -0.04 7.74 7.70 1pwkA5 PHE 64 H 0.43 0.20 -0.05 -0.55 8.34 8.36 1pwkA5 PHE 64 HA 0.11 0.20 0.43 -0.75 4.62 4.60 1pwkA5 PHE 64 HB2 0.24 -0.01 0.01 -0.04 3.15 3.35 1pwkA5 PHE 64 HB3 0.33 -0.01 0.12 -0.04 3.06 3.45 1pwkA5 PHE 64 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 1pwkA5 PHE 64 HE2 -0.10 -0.12 -0.09 -0.04 7.38 7.03 1pwkA5 PHE 64 HZ -0.11 0.04 0.22 -0.04 7.32 7.43 1pwkA5 GLY 65 H 0.15 0.06 -0.80 -0.55 8.43 7.29 1pwkA5 GLY 65 HA2 0.08 0.09 0.15 -0.51 4.01 3.82 1pwkA5 GLY 65 HA3 0.11 0.13 0.23 -0.51 4.01 3.97 1pwkA5 SER 66 H 0.21 -0.12 -0.73 -0.55 8.46 7.27 1pwkA5 SER 66 HA -0.02 -0.04 0.15 -0.75 4.49 3.83 1pwkA5 SER 66 HB2 -0.31 0.02 0.08 -0.04 3.95 3.71 1pwkA5 SER 66 HB3 -0.06 -0.04 -0.13 -0.04 3.93 3.66 1pwkA5 TYR 67 H 0.40 0.06 -0.22 -0.55 8.29 7.98 1pwkA5 TYR 67 HA 0.17 -0.07 0.24 -0.75 4.56 4.14 1pwkA5 TYR 67 HB2 -0.02 0.35 0.56 -0.04 3.06 3.91 1pwkA5 TYR 67 HB3 -0.16 -0.15 0.12 -0.04 2.98 2.75 1pwkA5 TYR 67 HD2 0.05 -0.06 -0.17 -0.04 7.15 6.92 1pwkA5 TYR 67 HE2 -0.08 -0.01 -0.12 -0.04 6.85 6.61 1pwkA5 VAL 68 H 0.34 0.16 0.07 -0.55 8.24 8.26 1pwkA5 VAL 68 HA 0.09 0.14 0.23 -0.75 4.13 3.85 1pwkA5 VAL 68 HB 0.59 -0.09 0.01 -0.04 2.12 2.60 1pwkA5 VAL 68 HG13 0.23 0.01 -0.06 -0.04 0.97 1.11 1pwkA5 VAL 68 HG23 0.26 -0.00 -0.01 -0.04 0.95 1.16 1pwkA5 THR 69 H -0.35 -0.08 -0.75 -0.55 8.28 6.55 1pwkA5 THR 69 HA -1.10 0.02 0.28 -0.75 4.39 2.84 1pwkA5 THR 69 HB -0.88 0.09 -0.08 -0.04 4.32 3.41 1pwkA5 THR 69 HG23 -0.64 -0.07 -0.17 -0.04 1.22 0.31 1pwkA5 HIS 70 H -0.18 0.44 -0.25 -0.55 8.41 7.87 1pwkA5 HIS 70 HA -0.10 0.08 0.30 -0.75 4.63 4.15 1pwkA5 HIS 70 HB2 -0.10 0.07 -0.15 -0.04 3.26 3.04 1pwkA5 HIS 70 HB3 -0.14 0.20 0.22 -0.04 3.20 3.45 1pwkA5 HIS 70 HD2 -0.06 0.01 -0.09 -0.04 6.97 6.78 1pwkA5 HIS 70 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 1pwkA5 GLU 71 H -0.27 -0.06 -1.38 -0.55 8.60 6.34 1pwkA5 GLU 71 HA -0.22 -0.05 0.05 -0.75 4.29 3.32 1pwkA5 GLU 71 HB2 -0.13 -0.04 0.20 -0.04 2.09 2.08 1pwkA5 GLU 71 HB3 -0.24 0.16 0.45 -0.04 1.99 2.32 1pwkA5 GLU 71 HG2 -0.45 0.01 -0.57 -0.04 2.34 1.29 1pwkA5 GLU 71 HG3 -0.14 -0.01 -0.17 -0.04 2.34 1.98 1pwkA5 THR 72 H -0.21 0.03 -0.01 -0.55 8.28 7.54 1pwkA5 THR 72 HA -0.05 0.09 0.38 -0.75 4.39 4.06 1pwkA5 THR 72 HB -0.10 0.09 0.23 -0.04 4.32 4.50 1pwkA5 THR 72 HG23 -0.20 0.03 0.08 -0.04 1.22 1.09 1pwkA5 LYS 73 H 0.04 0.07 0.11 -0.55 8.42 8.09 1pwkA5 LYS 73 HA 0.01 0.28 0.94 -0.75 4.32 4.80 1pwkA5 LYS 73 HB2 -0.04 -0.13 0.27 -0.04 1.87 1.93 1pwkA5 LYS 73 HB3 -0.12 -0.00 0.08 -0.04 1.79 1.71 1pwkA5 LYS 73 HG2 -0.04 0.07 -0.04 -0.04 1.46 1.41 1pwkA5 LYS 73 HG3 -0.02 -0.06 -0.38 -0.04 1.46 0.96 1pwkA5 LYS 73 HD2 -0.05 -0.00 0.03 -0.04 1.69 1.62 1pwkA5 LYS 73 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.53 1pwkA5 LYS 73 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.83 1pwkA5 LYS 73 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92 1pwkA5 HIS 74 H 0.40 0.14 0.30 -0.55 8.41 8.70 1pwkA5 HIS 74 HA 0.31 0.26 0.85 -0.75 4.63 5.30 1pwkA5 HIS 74 HB2 0.19 0.19 0.28 -0.04 3.26 3.88 1pwkA5 HIS 74 HB3 0.17 0.08 0.02 -0.04 3.20 3.44 1pwkA5 HIS 74 HD2 0.37 -0.14 0.22 -0.04 6.97 7.38 1pwkA5 HIS 74 HE1 0.64 0.03 -0.02 -0.04 7.75 8.36 1pwkA5 PHE 75 H 0.18 0.29 0.21 -0.55 8.34 8.46 1pwkA5 PHE 75 HA 0.25 0.07 0.64 -0.75 4.62 4.82 1pwkA5 PHE 75 HB2 0.29 0.01 -0.02 -0.04 3.15 3.39 1pwkA5 PHE 75 HB3 0.08 0.16 -0.09 -0.04 3.06 3.17 1pwkA5 PHE 75 HD2 0.03 -0.07 -0.32 -0.04 7.28 6.87 1pwkA5 PHE 75 HE2 -0.36 0.07 -0.12 -0.04 7.38 6.93 1pwkA5 PHE 75 HZ -0.18 0.08 -0.10 -0.04 7.32 7.09 1pwkA5 ILE 76 H 0.23 0.75 0.36 -0.55 8.25 9.03 1pwkA5 ILE 76 HA -0.09 0.19 0.93 -0.75 4.18 4.45 1pwkA5 ILE 76 HB -0.06 -0.12 -0.00 -0.04 1.89 1.67 1pwkA5 ILE 76 HG12 -0.08 -0.04 -0.05 -0.04 1.49 1.27 1pwkA5 ILE 76 HG13 0.16 0.06 -0.12 -0.04 1.21 1.27 1pwkA5 ILE 76 HG23 0.00 -0.03 -0.00 -0.04 0.93 0.86 1pwkA5 ILE 76 HD13 -0.03 0.02 0.24 -0.04 0.88 1.07 1pwkA5 TYR 77 H 0.15 0.60 0.35 -0.55 8.29 8.84 1pwkA5 TYR 77 HA 0.10 0.24 0.83 -0.75 4.56 4.98 1pwkA5 TYR 77 HB2 0.10 0.03 -0.33 -0.04 3.06 2.82 1pwkA5 TYR 77 HB3 0.07 -0.12 0.07 -0.04 2.98 2.96 1pwkA5 TYR 77 HD2 0.03 -0.03 -0.21 -0.04 7.15 6.90 1pwkA5 TYR 77 HE2 -0.94 -0.05 -0.11 -0.04 6.85 5.71 1pwkA5 PHE 78 H -0.22 0.86 0.42 -0.55 8.34 8.85 1pwkA5 PHE 78 HA 0.28 -0.02 0.92 -0.75 4.62 5.05 1pwkA5 PHE 78 HB2 0.07 0.11 -0.08 -0.04 3.15 3.21 1pwkA5 PHE 78 HB3 0.05 -0.00 -0.06 -0.04 3.06 3.01 1pwkA5 PHE 78 HD2 -0.03 -0.04 -0.21 -0.04 7.28 6.96 1pwkA5 PHE 78 HE2 -0.07 0.01 -0.21 -0.04 7.38 7.07 1pwkA5 PHE 78 HZ -0.06 0.06 -0.20 -0.04 7.32 7.08 1pwkA5 TYR 79 H 0.45 0.77 0.32 -0.55 8.29 9.29 1pwkA5 TYR 79 HA -0.10 0.15 1.10 -0.75 4.56 4.95 1pwkA5 TYR 79 HB2 0.04 0.02 0.16 -0.04 3.06 3.25 1pwkA5 TYR 79 HB3 0.01 0.07 0.03 -0.04 2.98 3.05 1pwkA5 TYR 79 HD2 0.07 0.02 -0.12 -0.04 7.15 7.08 1pwkA5 TYR 79 HE2 -0.08 -0.02 -0.12 -0.04 6.85 6.59 1pwkA5 LEU 80 H 0.03 0.72 0.06 -0.55 8.37 8.64 1pwkA5 LEU 80 HA 0.10 0.18 0.92 -0.75 4.35 4.79 1pwkA5 LEU 80 HB2 0.05 0.05 -0.13 -0.04 1.64 1.57 1pwkA5 LEU 80 HB3 -0.00 -0.09 0.14 -0.04 1.64 1.65 1pwkA5 LEU 80 HG 0.04 -0.04 0.00 -0.04 1.64 1.61 1pwkA5 LEU 80 HD13 0.07 0.02 -0.01 -0.04 0.93 0.97 1pwkA5 LEU 80 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1pwkA5 GLY 81 H 0.09 0.01 -0.03 -0.55 8.43 7.95 1pwkA5 GLY 81 HA2 0.05 -0.16 0.46 -0.51 4.01 3.84 1pwkA5 GLY 81 HA3 0.05 0.17 0.53 -0.51 4.01 4.24 1pwkA5 GLN 82 H 0.05 0.38 0.35 -0.55 8.47 8.71 1pwkA5 GLN 82 HA 0.07 0.25 0.89 -0.75 4.36 4.82 1pwkA5 GLN 82 HB2 0.04 0.01 0.05 -0.04 2.15 2.21 1pwkA5 GLN 82 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 1pwkA5 GLN 82 HG2 0.04 -0.09 -0.15 -0.04 2.40 2.15 1pwkA5 GLN 82 HG3 0.03 0.04 -0.02 -0.04 2.39 2.40 1pwkA5 GLN 82 HE21 0.03 -0.16 -0.56 -0.04 6.97 6.25 1pwkA5 GLN 82 HE22 0.03 0.02 -0.09 -0.04 7.69 7.61 1pwkA5 VAL 83 H 0.04 0.28 -0.01 -0.55 8.24 8.01 1pwkA5 VAL 83 HA 0.03 0.13 0.62 -0.75 4.13 4.15 1pwkA5 VAL 83 HB -0.04 -0.01 0.04 -0.04 2.12 2.08 1pwkA5 VAL 83 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 1pwkA5 VAL 83 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1pwkA5 ALA 84 H -0.06 0.38 0.25 -0.55 8.40 8.42 1pwkA5 ALA 84 HA -0.65 0.18 1.01 -0.75 4.34 4.13 1pwkA5 ALA 84 HB3 -0.83 -0.01 0.07 -0.04 1.41 0.59 1pwkA5 ILE 85 H -0.89 0.74 0.39 -0.55 8.25 7.94 1pwkA5 ILE 85 HA -0.36 0.28 1.24 -0.75 4.18 4.58 1pwkA5 ILE 85 HB -1.41 -0.01 0.09 -0.04 1.89 0.52 1pwkA5 ILE 85 HG12 -0.19 0.07 0.19 -0.04 1.49 1.52 1pwkA5 ILE 85 HG13 -0.31 -0.17 -0.14 -0.04 1.21 0.55 1pwkA5 ILE 85 HG23 -0.16 0.03 -0.11 -0.04 0.93 0.64 1pwkA5 ILE 85 HD13 -0.09 0.01 -0.07 -0.04 0.88 0.69 1pwkA5 LEU 86 H -0.26 0.73 0.45 -0.55 8.37 8.74 1pwkA5 LEU 86 HA -0.21 0.17 0.87 -0.75 4.35 4.42 1pwkA5 LEU 86 HB2 0.14 0.07 0.22 -0.04 1.64 2.03 1pwkA5 LEU 86 HB3 -0.87 -0.03 -0.08 -0.04 1.64 0.62 1pwkA5 LEU 86 HG 0.06 -0.03 0.05 -0.04 1.64 1.68 1pwkA5 LEU 86 HD13 -0.09 -0.07 -0.14 -0.04 0.93 0.59 1pwkA5 LEU 86 HD23 0.51 -0.02 -0.01 -0.04 0.89 1.33 1pwkA5 LEU 87 H 0.11 0.53 0.20 -0.55 8.37 8.66 1pwkA5 LEU 87 HA -0.16 0.08 0.18 -0.75 4.35 3.69 1pwkA5 LEU 87 HB2 -0.19 0.20 -0.16 -0.04 1.64 1.44 1pwkA5 LEU 87 HB3 -0.11 -0.08 -0.11 -0.04 1.64 1.31 1pwkA5 LEU 87 HG -0.21 -0.05 -0.06 -0.04 1.64 1.28 1pwkA5 LEU 87 HD13 -1.19 0.02 -0.11 -0.04 0.93 -0.39 1pwkA5 LEU 87 HD23 -0.17 -0.01 -0.34 -0.04 0.89 0.33 1pwkA5 PHE 88 H -0.12 0.17 0.07 -0.55 8.34 7.91 1pwkA5 PHE 88 HA 0.40 0.10 0.56 -0.75 4.62 4.93 1pwkA5 PHE 88 HB2 0.31 0.31 0.34 -0.04 3.15 4.07 1pwkA5 PHE 88 HB3 0.33 -0.07 0.07 -0.04 3.06 3.35 1pwkA5 PHE 88 HD2 0.11 -0.01 -0.41 -0.04 7.28 6.93 1pwkA5 PHE 88 HE2 -0.35 0.01 -0.10 -0.04 7.38 6.90 1pwkA5 PHE 88 HZ 0.01 0.08 -0.16 -0.04 7.32 7.21 1pwkA5 LYS 89 H 0.70 0.31 0.21 -0.55 8.42 9.08 1pwkA5 LYS 89 HA 0.09 0.35 1.13 -0.75 4.32 5.13 1pwkA5 LYS 89 HB2 -0.95 0.07 0.00 -0.04 1.87 0.96 1pwkA5 LYS 89 HB3 0.31 -0.07 0.23 -0.04 1.79 2.22 1pwkA5 LYS 89 HG2 -0.20 0.04 0.01 -0.04 1.46 1.27 1pwkA5 LYS 89 HG3 -0.08 -0.20 -0.16 -0.04 1.46 0.98 1pwkA5 LYS 89 HD2 -0.25 -0.03 0.11 -0.04 1.69 1.48 1pwkA5 LYS 89 HD3 -0.33 0.27 0.26 -0.04 1.68 1.84 1pwkA5 LYS 89 HE2 -0.78 -0.03 -0.67 -0.04 2.99 1.47 1pwkA5 LYS 89 HE3 -2.17 -0.08 -0.19 -0.04 2.99 0.51 1pwkA5 SER 90 H 0.19 0.28 0.11 -0.55 8.46 8.49 1pwkA5 SER 90 HA -0.02 0.16 0.93 -0.75 4.49 4.81 1pwkA5 SER 90 HB2 -0.41 0.01 0.07 -0.04 3.95 3.58 1pwkA5 SER 90 HB3 -0.09 0.09 0.21 -0.04 3.93 4.10 1pwkA5 GLY 91 H 0.01 0.03 -0.35 -0.55 8.43 7.58 1pwkA5 GLY 91 HA2 -0.01 0.10 0.12 -0.51 4.01 3.71 1pwkA5 GLY 91 HA3 0.03 0.21 0.52 -0.51 4.01 4.27