============================================================================= 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 0.634 4.101 -11.131 -99.200 -91.000 TYR 41 0.840 1.162 -1.061 -9.812 -99.200 -91.000 PHE 46 1.000 0.292 -7.777 -2.879 -99.200 -91.000 TYR 50 0.840 2.089 -11.719 -5.016 -99.200 -91.000 TRP 54 1.040 -4.321 -10.385 -3.494 -99.200 -91.000 TRP6 54 1.020 -3.212 -10.803 -1.459 -99.200 -91.000 HIS 55 0.900 -11.572 -8.146 -1.198 -99.200 -91.000 PHE 64 1.000 -9.288 3.258 6.495 -99.200 -91.000 TYR 67 0.840 -14.702 -0.784 13.737 -99.200 -91.000 HIS 70 0.900 -14.311 -8.863 6.110 -99.200 -91.000 HIS 74 0.900 -4.174 -16.230 4.812 -99.200 -91.000 PHE 75 1.000 -6.486 -8.942 8.500 -99.200 -91.000 TYR 77 0.840 -5.467 -0.183 9.041 -99.200 -91.000 PHE 78 1.000 0.272 -0.579 3.658 -99.200 -91.000 TYR 79 0.840 -2.542 4.151 10.177 -99.200 -91.000 PHE 88 1.000 -10.471 -6.253 2.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA6 MET 1 HA -0.00 0.01 0.14 -0.75 4.52 3.91 1pwkA6 MET 1 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.15 1pwkA6 MET 1 HB3 -0.00 0.04 0.10 -0.04 2.03 2.13 1pwkA6 MET 1 HG2 -0.00 0.01 0.04 -0.04 2.63 2.63 1pwkA6 MET 1 HG3 -0.00 -0.02 0.04 -0.04 2.56 2.54 1pwkA6 MET 1 HE3 0.00 0.01 0.07 -0.04 2.10 2.14 1pwkA6 SER 2 H -0.01 0.18 0.07 -0.55 8.46 8.16 1pwkA6 SER 2 HA -0.01 -0.01 0.30 -0.75 4.49 4.02 1pwkA6 SER 2 HB2 -0.01 -0.05 -0.06 -0.04 3.95 3.79 1pwkA6 SER 2 HB3 -0.01 0.21 -0.12 -0.04 3.93 3.97 1pwkA6 ASP 3 H -0.01 0.08 -0.38 -0.55 8.40 7.54 1pwkA6 ASP 3 HA -0.01 -0.06 0.26 -0.75 4.63 4.07 1pwkA6 ASP 3 HB2 -0.01 0.27 0.14 -0.04 2.71 3.06 1pwkA6 ASP 3 HB3 -0.02 -0.07 0.11 -0.04 2.70 2.69 1pwkA6 ARG 4 H -0.00 0.11 -0.14 -0.55 8.46 7.88 1pwkA6 ARG 4 HA -0.00 0.12 0.72 -0.75 4.34 4.41 1pwkA6 ARG 4 HB2 -0.00 0.02 0.11 -0.04 1.90 2.00 1pwkA6 ARG 4 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 1pwkA6 ARG 4 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.61 1pwkA6 ARG 4 HG3 -0.01 0.15 -0.73 -0.04 1.67 1.05 1pwkA6 ARG 4 HD2 -0.00 -0.09 -0.02 -0.04 3.22 3.07 1pwkA6 ARG 4 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1pwkA6 LYS 5 H 0.00 0.07 0.06 -0.55 8.42 7.99 1pwkA6 LYS 5 HA 0.02 0.17 0.52 -0.75 4.32 4.27 1pwkA6 LYS 5 HB2 0.02 -0.08 0.04 -0.04 1.87 1.81 1pwkA6 LYS 5 HB3 0.01 0.23 -0.07 -0.04 1.79 1.92 1pwkA6 LYS 5 HG2 0.01 0.09 -0.13 -0.04 1.46 1.38 1pwkA6 LYS 5 HG3 0.00 -0.13 -0.09 -0.04 1.46 1.20 1pwkA6 LYS 5 HD2 0.01 0.06 -0.09 -0.04 1.69 1.63 1pwkA6 LYS 5 HD3 0.03 -0.02 -0.40 -0.04 1.68 1.24 1pwkA6 LYS 5 HE2 0.04 -0.03 -0.34 -0.04 2.99 2.63 1pwkA6 LYS 5 HE3 0.03 -0.04 -0.56 -0.04 2.99 2.38 1pwkA6 ALA 6 H 0.00 0.04 0.14 -0.55 8.40 8.02 1pwkA6 ALA 6 HA 0.06 0.05 0.67 -0.75 4.34 4.37 1pwkA6 ALA 6 HB3 -0.05 0.03 0.14 -0.04 1.41 1.49 1pwkA6 VAL 7 H 0.10 0.20 0.11 -0.55 8.24 8.11 1pwkA6 VAL 7 HA -0.02 0.20 0.99 -0.75 4.13 4.55 1pwkA6 VAL 7 HB 0.02 -0.08 0.13 -0.04 2.12 2.15 1pwkA6 VAL 7 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 1pwkA6 VAL 7 HG23 0.04 0.06 -0.20 -0.04 0.95 0.80 1pwkA6 ILE 8 H -0.03 0.21 0.13 -0.55 8.25 8.01 1pwkA6 ILE 8 HA 0.06 -0.07 0.67 -0.75 4.18 4.08 1pwkA6 ILE 8 HB -0.01 0.04 0.10 -0.04 1.89 1.98 1pwkA6 ILE 8 HG12 -0.06 -0.04 -0.01 -0.04 1.49 1.34 1pwkA6 ILE 8 HG13 -0.06 0.02 0.04 -0.04 1.21 1.16 1pwkA6 ILE 8 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 1pwkA6 ILE 8 HD13 -0.04 0.01 -0.00 -0.04 0.88 0.81 1pwkA6 LYS 9 H -0.07 0.44 0.53 -0.55 8.42 8.77 1pwkA6 LYS 9 HA -0.11 0.19 0.93 -0.75 4.32 4.58 1pwkA6 LYS 9 HB2 -0.06 -0.03 0.19 -0.04 1.87 1.93 1pwkA6 LYS 9 HB3 -0.04 -0.03 0.04 -0.04 1.79 1.72 1pwkA6 LYS 9 HG2 -0.78 0.02 -0.05 -0.04 1.46 0.61 1pwkA6 LYS 9 HG3 -0.77 -0.07 -0.07 -0.04 1.46 0.51 1pwkA6 LYS 9 HD2 -0.27 0.15 -0.24 -0.04 1.69 1.29 1pwkA6 LYS 9 HD3 -0.64 -0.01 -0.10 -0.04 1.68 0.88 1pwkA6 LYS 9 HE2 -0.10 0.00 0.00 -0.04 2.99 2.86 1pwkA6 LYS 9 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.84 1pwkA6 ASN 10 H 0.04 0.33 0.39 -0.55 8.53 8.74 1pwkA6 ASN 10 HA 0.00 0.27 0.96 -0.75 4.76 5.24 1pwkA6 ASN 10 HB2 -0.07 -0.02 0.10 -0.04 2.88 2.86 1pwkA6 ASN 10 HB3 -0.11 -0.07 0.04 -0.04 2.79 2.62 1pwkA6 ASN 10 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.94 1pwkA6 ASN 10 HD22 -0.11 -0.01 -0.02 -0.04 7.74 7.56 1pwkA6 ALA 11 H 0.03 0.21 0.04 -0.55 8.40 8.13 1pwkA6 ALA 11 HA 0.08 0.06 0.58 -0.75 4.34 4.30 1pwkA6 ALA 11 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1pwkA6 ASP 12 H 0.27 0.30 0.10 -0.55 8.40 8.52 1pwkA6 ASP 12 HA 0.07 0.28 0.99 -0.75 4.63 5.21 1pwkA6 ASP 12 HB2 0.16 0.02 0.04 -0.04 2.71 2.89 1pwkA6 ASP 12 HB3 0.23 -0.08 0.24 -0.04 2.70 3.04 1pwkA6 MET 13 H 0.08 0.32 -0.10 -0.55 8.47 8.22 1pwkA6 MET 13 HA 0.01 0.25 0.77 -0.75 4.52 4.80 1pwkA6 MET 13 HB2 0.20 0.10 -0.16 -0.04 2.15 2.24 1pwkA6 MET 13 HB3 0.15 -0.13 -0.03 -0.04 2.03 1.97 1pwkA6 MET 13 HG2 0.20 -0.18 0.09 -0.04 2.63 2.70 1pwkA6 MET 13 HG3 0.32 0.16 0.15 -0.04 2.56 3.14 1pwkA6 MET 13 HE3 0.37 0.01 -0.24 -0.04 2.10 2.20 1pwkA6 SER 14 H 0.16 0.22 0.15 -0.55 8.46 8.44 1pwkA6 SER 14 HA 0.08 0.16 0.37 -0.75 4.49 4.34 1pwkA6 SER 14 HB2 0.13 0.12 0.17 -0.04 3.95 4.32 1pwkA6 SER 14 HB3 0.13 -0.14 0.09 -0.04 3.93 3.97 1pwkA6 GLU 15 H 0.10 -0.10 -0.74 -0.55 8.60 7.31 1pwkA6 GLU 15 HA 0.07 0.00 0.31 -0.75 4.29 3.92 1pwkA6 GLU 15 HB2 0.05 0.23 0.55 -0.04 2.09 2.88 1pwkA6 GLU 15 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 1pwkA6 GLU 15 HG2 0.05 -0.05 -0.00 -0.04 2.34 2.29 1pwkA6 GLU 15 HG3 0.05 0.12 -0.49 -0.04 2.34 1.97 1pwkA6 ASP 16 H 0.09 0.26 -0.50 -0.55 8.40 7.71 1pwkA6 ASP 16 HA 0.08 0.15 0.37 -0.75 4.63 4.47 1pwkA6 ASP 16 HB2 0.08 0.10 0.05 -0.04 2.71 2.90 1pwkA6 ASP 16 HB3 0.13 0.00 -0.02 -0.04 2.70 2.77 1pwkA6 MET 17 H 0.09 -0.08 -0.60 -0.55 8.47 7.33 1pwkA6 MET 17 HA 0.05 0.26 0.69 -0.75 4.52 4.77 1pwkA6 MET 17 HB2 0.03 -0.13 -0.02 -0.04 2.15 1.99 1pwkA6 MET 17 HB3 -0.47 0.07 -0.12 -0.04 2.03 1.47 1pwkA6 MET 17 HG2 0.12 0.08 -0.07 -0.04 2.63 2.72 1pwkA6 MET 17 HG3 -0.20 0.13 -0.09 -0.04 2.56 2.35 1pwkA6 MET 17 HE3 0.36 0.07 -0.03 -0.04 2.10 2.46 1pwkA6 GLN 18 H 0.07 0.04 -0.13 -0.55 8.47 7.90 1pwkA6 GLN 18 HA 0.13 0.06 0.35 -0.75 4.36 4.14 1pwkA6 GLN 18 HB2 0.08 0.07 0.07 -0.04 2.15 2.32 1pwkA6 GLN 18 HB3 0.11 -0.03 0.08 -0.04 2.02 2.14 1pwkA6 GLN 18 HG2 0.07 -0.26 0.16 -0.04 2.40 2.34 1pwkA6 GLN 18 HG3 0.05 0.15 -0.03 -0.04 2.39 2.51 1pwkA6 GLN 18 HE21 0.04 0.08 -0.00 -0.04 6.97 7.04 1pwkA6 GLN 18 HE22 0.04 0.00 -0.04 -0.04 7.69 7.65 1pwkA6 GLN 19 H 0.07 0.16 -0.74 -0.55 8.47 7.41 1pwkA6 GLN 19 HA 0.01 0.15 0.59 -0.75 4.36 4.35 1pwkA6 GLN 19 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 1pwkA6 GLN 19 HB3 0.03 0.03 -0.02 -0.04 2.02 2.01 1pwkA6 GLN 19 HG2 0.02 0.00 -0.04 -0.04 2.40 2.34 1pwkA6 GLN 19 HG3 0.04 0.18 -0.03 -0.04 2.39 2.54 1pwkA6 GLN 19 HE21 0.02 0.00 -0.03 -0.04 6.97 6.91 1pwkA6 GLN 19 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 1pwkA6 ASP 20 H 0.11 0.38 -0.12 -0.55 8.40 8.21 1pwkA6 ASP 20 HA 0.03 0.07 0.45 -0.75 4.63 4.43 1pwkA6 ASP 20 HB2 0.16 0.08 0.17 -0.04 2.71 3.07 1pwkA6 ASP 20 HB3 0.29 0.00 0.15 -0.04 2.70 3.10 1pwkA6 ALA 21 H 0.15 0.37 -0.56 -0.55 8.40 7.81 1pwkA6 ALA 21 HA 0.16 0.10 0.48 -0.75 4.34 4.32 1pwkA6 ALA 21 HB3 0.33 -0.03 -0.05 -0.04 1.41 1.62 1pwkA6 VAL 22 H -0.04 0.41 -0.24 -0.55 8.24 7.82 1pwkA6 VAL 22 HA -0.47 0.02 0.33 -0.75 4.13 3.26 1pwkA6 VAL 22 HB -0.12 0.11 0.14 -0.04 2.12 2.21 1pwkA6 VAL 22 HG13 -0.20 -0.01 -0.00 -0.04 0.97 0.72 1pwkA6 VAL 22 HG23 -0.28 -0.04 0.08 -0.04 0.95 0.68 1pwkA6 ASP 23 H -0.04 0.34 -0.54 -0.55 8.40 7.61 1pwkA6 ASP 23 HA -0.04 0.11 0.65 -0.75 4.63 4.59 1pwkA6 ASP 23 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1pwkA6 ASP 23 HB3 -0.02 -0.00 0.00 -0.04 2.70 2.64 1pwkA6 CYS 24 H -0.06 0.60 -0.11 -0.55 8.50 8.38 1pwkA6 CYS 24 HA 0.00 0.02 0.39 -0.75 4.58 4.23 1pwkA6 CYS 24 HB2 -0.25 0.08 0.20 -0.04 2.97 2.96 1pwkA6 CYS 24 HB3 -0.25 -0.07 0.07 -0.04 2.97 2.68 1pwkA6 ALA 25 H -0.02 0.17 -1.00 -0.55 8.40 7.00 1pwkA6 ALA 25 HA 0.11 0.07 0.61 -0.75 4.34 4.37 1pwkA6 ALA 25 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.41 1pwkA6 THR 26 H -0.04 0.35 -0.15 -0.55 8.28 7.90 1pwkA6 THR 26 HA -0.01 0.04 0.50 -0.75 4.39 4.16 1pwkA6 THR 26 HB -0.03 0.02 0.25 -0.04 4.32 4.52 1pwkA6 THR 26 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1pwkA6 GLN 27 H 0.00 0.82 0.00 -0.55 8.47 8.74 1pwkA6 GLN 27 HA -0.04 0.10 0.51 -0.75 4.36 4.18 1pwkA6 GLN 27 HB2 0.04 0.03 0.02 -0.04 2.15 2.21 1pwkA6 GLN 27 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 1pwkA6 GLN 27 HG2 -0.01 0.23 0.03 -0.04 2.40 2.61 1pwkA6 GLN 27 HG3 -0.00 -0.01 -0.05 -0.04 2.39 2.29 1pwkA6 GLN 27 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 1pwkA6 GLN 27 HE22 -0.02 0.02 -0.08 -0.04 7.69 7.56 1pwkA6 ALA 28 H 0.07 0.26 -0.50 -0.55 8.40 7.69 1pwkA6 ALA 28 HA 0.05 0.02 0.40 -0.75 4.34 4.04 1pwkA6 ALA 28 HB3 0.26 -0.03 0.18 -0.04 1.41 1.77 1pwkA6 MET 29 H 0.05 0.44 -0.40 -0.55 8.47 8.01 1pwkA6 MET 29 HA 0.06 0.24 0.59 -0.75 4.52 4.65 1pwkA6 MET 29 HB2 0.07 -0.06 0.12 -0.04 2.15 2.23 1pwkA6 MET 29 HB3 0.03 0.07 0.12 -0.04 2.03 2.21 1pwkA6 MET 29 HG2 0.02 0.04 -0.09 -0.04 2.63 2.55 1pwkA6 MET 29 HG3 0.04 -0.05 0.10 -0.04 2.56 2.61 1pwkA6 MET 29 HE3 0.02 0.00 -0.04 -0.04 2.10 2.03 1pwkA6 GLU 30 H -0.03 0.10 -0.57 -0.55 8.60 7.55 1pwkA6 GLU 30 HA -0.04 0.06 0.55 -0.75 4.29 4.12 1pwkA6 GLU 30 HB2 -0.04 0.18 0.16 -0.04 2.09 2.35 1pwkA6 GLU 30 HB3 -0.07 -0.01 0.19 -0.04 1.99 2.05 1pwkA6 GLU 30 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.29 1pwkA6 GLU 30 HG3 -0.04 -0.06 -0.01 -0.04 2.34 2.19 1pwkA6 LYS 31 H -0.17 0.79 0.04 -0.55 8.42 8.53 1pwkA6 LYS 31 HA -0.24 0.10 0.64 -0.75 4.32 4.08 1pwkA6 LYS 31 HB2 -0.32 -0.04 0.05 -0.04 1.87 1.52 1pwkA6 LYS 31 HB3 -0.69 0.03 0.05 -0.04 1.79 1.14 1pwkA6 LYS 31 HG2 -1.17 -0.04 -0.11 -0.04 1.46 0.10 1pwkA6 LYS 31 HG3 -0.38 -0.01 0.06 -0.04 1.46 1.10 1pwkA6 LYS 31 HD2 -0.30 -0.01 -0.02 -0.04 1.69 1.32 1pwkA6 LYS 31 HD3 -0.69 -0.02 -0.06 -0.04 1.68 0.87 1pwkA6 LYS 31 HE2 -0.14 -0.01 -0.03 -0.04 2.99 2.77 1pwkA6 LYS 31 HE3 -0.27 -0.03 -0.03 -0.04 2.99 2.62 1pwkA6 TYR 32 H -0.13 0.49 -0.14 -0.55 8.29 7.95 1pwkA6 TYR 32 HA -0.06 0.10 0.91 -0.75 4.56 4.75 1pwkA6 TYR 32 HB2 -0.07 0.17 0.10 -0.04 3.06 3.21 1pwkA6 TYR 32 HB3 -0.06 -0.32 0.01 -0.04 2.98 2.57 1pwkA6 TYR 32 HD2 -0.21 -0.01 -0.00 -0.04 7.15 6.89 1pwkA6 TYR 32 HE2 -0.71 0.01 -0.05 -0.04 6.85 6.06 1pwkA6 ASN 33 H 0.10 0.17 0.08 -0.55 8.53 8.34 1pwkA6 ASN 33 HA 0.05 0.25 0.87 -0.75 4.76 5.18 1pwkA6 ASN 33 HB2 0.03 -0.01 0.03 -0.04 2.88 2.89 1pwkA6 ASN 33 HB3 0.02 -0.01 0.16 -0.04 2.79 2.93 1pwkA6 ASN 33 HD21 -0.00 0.08 -0.07 -0.04 7.03 6.99 1pwkA6 ASN 33 HD22 0.01 -0.07 -0.04 -0.04 7.74 7.60 1pwkA6 ILE 34 H 0.07 0.07 -0.06 -0.55 8.25 7.78 1pwkA6 ILE 34 HA 0.02 0.25 0.56 -0.75 4.18 4.25 1pwkA6 ILE 34 HB -0.02 -0.46 0.05 -0.04 1.89 1.42 1pwkA6 ILE 34 HG12 0.02 0.09 0.06 -0.04 1.49 1.61 1pwkA6 ILE 34 HG13 -0.00 -0.05 0.09 -0.04 1.21 1.20 1pwkA6 ILE 34 HG23 -0.01 0.06 0.07 -0.04 0.93 1.01 1pwkA6 ILE 34 HD13 -0.11 0.05 0.01 -0.04 0.88 0.79 1pwkA6 GLU 35 H 0.04 0.08 -0.17 -0.55 8.60 8.01 1pwkA6 GLU 35 HA 0.05 0.08 0.27 -0.75 4.29 3.93 1pwkA6 GLU 35 HB2 0.02 0.26 0.44 -0.04 2.09 2.77 1pwkA6 GLU 35 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 1pwkA6 GLU 35 HG2 0.04 -0.03 -0.16 -0.04 2.34 2.15 1pwkA6 GLU 35 HG3 0.03 0.10 -0.78 -0.04 2.34 1.64 1pwkA6 LYS 36 H 0.00 0.34 -0.81 -0.55 8.42 7.40 1pwkA6 LYS 36 HA 0.01 0.21 0.67 -0.75 4.32 4.45 1pwkA6 LYS 36 HB2 -0.01 0.06 0.08 -0.04 1.87 1.96 1pwkA6 LYS 36 HB3 -0.00 0.10 0.04 -0.04 1.79 1.89 1pwkA6 LYS 36 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 1pwkA6 LYS 36 HG3 -0.03 -0.02 -0.21 -0.04 1.46 1.16 1pwkA6 LYS 36 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1pwkA6 LYS 36 HD3 -0.01 0.05 0.01 -0.04 1.68 1.70 1pwkA6 LYS 36 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.97 1pwkA6 LYS 36 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1pwkA6 ASP 37 H -0.02 -0.03 -0.17 -0.55 8.40 7.63 1pwkA6 ASP 37 HA -0.07 0.26 0.65 -0.75 4.63 4.71 1pwkA6 ASP 37 HB2 -0.16 0.09 0.03 -0.04 2.71 2.62 1pwkA6 ASP 37 HB3 -0.15 -0.11 0.03 -0.04 2.70 2.42 1pwkA6 ILE 38 H 0.03 -0.06 -0.36 -0.55 8.25 7.31 1pwkA6 ILE 38 HA 0.15 0.19 0.38 -0.75 4.18 4.14 1pwkA6 ILE 38 HB 0.09 0.13 -0.08 -0.04 1.89 1.98 1pwkA6 ILE 38 HG12 0.07 -0.50 -0.06 -0.04 1.49 0.95 1pwkA6 ILE 38 HG13 0.08 0.15 -0.08 -0.04 1.21 1.33 1pwkA6 ILE 38 HG23 0.14 0.03 -0.08 -0.04 0.93 0.97 1pwkA6 ILE 38 HD13 0.15 -0.04 -0.39 -0.04 0.88 0.56 1pwkA6 ALA 39 H 0.05 0.11 -0.51 -0.55 8.40 7.50 1pwkA6 ALA 39 HA 0.07 0.06 0.43 -0.75 4.34 4.15 1pwkA6 ALA 39 HB3 0.04 0.05 -0.04 -0.04 1.41 1.41 1pwkA6 ALA 40 H 0.02 0.03 -0.52 -0.55 8.40 7.39 1pwkA6 ALA 40 HA 0.00 0.16 0.58 -0.75 4.34 4.34 1pwkA6 ALA 40 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 1pwkA6 TYR 41 H 0.09 0.21 -0.48 -0.55 8.29 7.56 1pwkA6 TYR 41 HA -0.08 0.14 0.65 -0.75 4.56 4.51 1pwkA6 TYR 41 HB2 -0.13 0.06 0.09 -0.04 3.06 3.04 1pwkA6 TYR 41 HB3 -0.00 0.01 0.12 -0.04 2.98 3.06 1pwkA6 TYR 41 HD2 0.00 0.05 -0.02 -0.04 7.15 7.14 1pwkA6 TYR 41 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 1pwkA6 ILE 42 H 0.02 0.28 -0.29 -0.55 8.25 7.72 1pwkA6 ILE 42 HA -0.44 0.12 0.46 -0.75 4.18 3.56 1pwkA6 ILE 42 HB 0.05 0.04 0.10 -0.04 1.89 2.03 1pwkA6 ILE 42 HG12 -0.00 -0.06 -0.24 -0.04 1.49 1.14 1pwkA6 ILE 42 HG13 0.08 0.09 0.05 -0.04 1.21 1.38 1pwkA6 ILE 42 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.82 1pwkA6 ILE 42 HD13 0.19 -0.05 -0.13 -0.04 0.88 0.84 1pwkA6 LYS 43 H -0.03 0.32 -0.35 -0.55 8.42 7.80 1pwkA6 LYS 43 HA 0.07 -0.01 0.49 -0.75 4.32 4.11 1pwkA6 LYS 43 HB2 0.12 0.21 0.11 -0.04 1.87 2.27 1pwkA6 LYS 43 HB3 0.07 0.03 0.16 -0.04 1.79 2.01 1pwkA6 LYS 43 HG2 0.00 -0.12 0.27 -0.04 1.46 1.57 1pwkA6 LYS 43 HG3 0.01 0.03 -0.18 -0.04 1.46 1.28 1pwkA6 LYS 43 HD2 -0.03 0.12 0.05 -0.04 1.69 1.79 1pwkA6 LYS 43 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1pwkA6 LYS 43 HE2 -0.01 -0.10 0.08 -0.04 2.99 2.92 1pwkA6 LYS 43 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1pwkA6 LYS 44 H -0.10 0.12 -0.62 -0.55 8.42 7.26 1pwkA6 LYS 44 HA -0.02 0.08 0.50 -0.75 4.32 4.12 1pwkA6 LYS 44 HB2 -0.02 0.10 0.17 -0.04 1.87 2.08 1pwkA6 LYS 44 HB3 -0.08 -0.01 0.21 -0.04 1.79 1.87 1pwkA6 LYS 44 HG2 -0.06 -0.01 -0.14 -0.04 1.46 1.21 1pwkA6 LYS 44 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 1pwkA6 LYS 44 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1pwkA6 LYS 44 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 1pwkA6 LYS 44 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1pwkA6 LYS 44 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1pwkA6 GLU 45 H -0.41 0.25 -0.52 -0.55 8.60 7.37 1pwkA6 GLU 45 HA -0.39 0.06 0.38 -0.75 4.29 3.58 1pwkA6 GLU 45 HB2 -0.81 -0.01 0.25 -0.04 2.09 1.47 1pwkA6 GLU 45 HB3 -0.80 -0.07 -0.05 -0.04 1.99 1.04 1pwkA6 GLU 45 HG2 -1.53 0.12 0.07 -0.04 2.34 0.96 1pwkA6 GLU 45 HG3 -0.93 -0.11 -0.02 -0.04 2.34 1.24 1pwkA6 PHE 46 H -0.57 0.29 -0.47 -0.55 8.34 7.04 1pwkA6 PHE 46 HA -0.96 0.15 0.47 -0.75 4.62 3.52 1pwkA6 PHE 46 HB2 -1.64 0.05 0.04 -0.04 3.15 1.57 1pwkA6 PHE 46 HB3 -1.94 -0.04 -0.13 -0.04 3.06 0.91 1pwkA6 PHE 46 HD2 -1.72 0.04 -0.09 -0.04 7.28 5.47 1pwkA6 PHE 46 HE2 -0.43 -0.06 -0.11 -0.04 7.38 6.74 1pwkA6 PHE 46 HZ -0.27 -0.02 -0.25 -0.04 7.32 6.74 1pwkA6 ASP 47 H 0.01 0.55 -0.14 -0.55 8.40 8.28 1pwkA6 ASP 47 HA 0.48 -0.09 0.13 -0.75 4.63 4.40 1pwkA6 ASP 47 HB2 0.33 0.14 0.09 -0.04 2.71 3.23 1pwkA6 ASP 47 HB3 0.11 0.04 0.10 -0.04 2.70 2.92 1pwkA6 LYS 48 H 0.05 0.33 -0.72 -0.55 8.42 7.53 1pwkA6 LYS 48 HA 0.07 0.03 0.40 -0.75 4.32 4.07 1pwkA6 LYS 48 HB2 0.03 -0.08 0.10 -0.04 1.87 1.87 1pwkA6 LYS 48 HB3 0.01 0.02 0.08 -0.04 1.79 1.85 1pwkA6 LYS 48 HG2 -0.06 -0.14 0.01 -0.04 1.46 1.23 1pwkA6 LYS 48 HG3 -0.06 0.02 -0.16 -0.04 1.46 1.23 1pwkA6 LYS 48 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1pwkA6 LYS 48 HD3 0.15 0.02 -0.55 -0.04 1.68 1.25 1pwkA6 LYS 48 HE2 0.05 -0.05 -0.13 -0.04 2.99 2.83 1pwkA6 LYS 48 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.84 1pwkA6 LYS 49 H 0.29 0.46 -0.60 -0.55 8.42 8.02 1pwkA6 LYS 49 HA 0.09 0.01 0.27 -0.75 4.32 3.94 1pwkA6 LYS 49 HB2 0.06 0.28 -0.01 -0.04 1.87 2.16 1pwkA6 LYS 49 HB3 0.10 -0.02 -0.03 -0.04 1.79 1.81 1pwkA6 LYS 49 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.41 1pwkA6 LYS 49 HG3 -0.12 -0.04 0.15 -0.04 1.46 1.40 1pwkA6 LYS 49 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1pwkA6 LYS 49 HD3 0.01 0.05 0.10 -0.04 1.68 1.80 1pwkA6 LYS 49 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1pwkA6 LYS 49 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1pwkA6 TYR 50 H 0.35 -0.02 0.09 -0.55 8.29 8.17 1pwkA6 TYR 50 HA 0.19 0.10 0.72 -0.75 4.56 4.82 1pwkA6 TYR 50 HB2 0.47 0.06 -0.15 -0.04 3.06 3.39 1pwkA6 TYR 50 HB3 0.58 -0.10 -0.06 -0.04 2.98 3.37 1pwkA6 TYR 50 HD2 0.13 -0.05 -0.25 -0.04 7.15 6.94 1pwkA6 TYR 50 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 1pwkA6 ASN 51 H 0.46 0.03 0.00 -0.55 8.53 8.48 1pwkA6 ASN 51 HA 0.11 0.06 0.38 -0.75 4.76 4.56 1pwkA6 ASN 51 HB2 0.05 -0.02 0.16 -0.04 2.88 3.03 1pwkA6 ASN 51 HB3 -0.07 0.04 0.09 -0.04 2.79 2.82 1pwkA6 ASN 51 HD21 -0.00 -0.07 0.04 -0.04 7.03 6.96 1pwkA6 ASN 51 HD22 -0.05 -0.06 0.08 -0.04 7.74 7.68 1pwkA6 PRO 52 HA 0.13 0.00 0.46 -0.51 4.44 4.52 1pwkA6 PRO 52 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 1pwkA6 PRO 52 HB3 0.04 0.04 0.17 -0.04 2.02 2.22 1pwkA6 PRO 52 HG2 0.03 0.04 0.10 -0.04 2.03 2.17 1pwkA6 PRO 52 HG3 0.08 0.12 0.14 -0.04 2.03 2.32 1pwkA6 PRO 52 HD2 0.02 0.12 0.21 -0.04 3.68 3.99 1pwkA6 PRO 52 HD3 0.10 0.12 0.24 -0.04 3.65 4.06 1pwkA6 THR 53 H -0.14 -0.02 0.16 -0.55 8.28 7.72 1pwkA6 THR 53 HA 0.09 0.02 0.45 -0.75 4.39 4.20 1pwkA6 THR 53 HB -0.14 0.08 0.03 -0.04 4.32 4.25 1pwkA6 THR 53 HG23 -0.01 0.01 0.12 -0.04 1.22 1.31 1pwkA6 TRP 54 H -0.34 0.03 0.06 -0.55 7.97 7.18 1pwkA6 TRP 54 HA 0.03 0.01 0.33 -0.75 4.62 4.24 1pwkA6 TRP 54 HB2 0.02 0.25 0.04 -0.04 3.23 3.50 1pwkA6 TRP 54 HB3 0.05 -0.15 0.06 -0.04 3.23 3.14 1pwkA6 TRP 54 HD1 0.07 -0.02 -0.32 -0.04 7.22 6.90 1pwkA6 TRP 54 HE1 0.15 -0.05 -0.43 -0.04 10.20 9.83 1pwkA6 TRP 54 HE3 -0.05 -0.13 -0.14 -0.04 7.59 7.23 1pwkA6 TRP 54 HZ2 0.06 0.07 -0.17 -0.04 7.44 7.35 1pwkA6 TRP 54 HZ3 -0.14 -0.10 -0.21 -0.04 7.13 6.64 1pwkA6 TRP 54 HH2 -0.14 -0.09 -0.10 -0.04 7.19 6.81 1pwkA6 HIS 55 H 0.11 0.17 0.24 -0.55 8.41 8.38 1pwkA6 HIS 55 HA -0.15 0.28 0.91 -0.75 4.63 4.92 1pwkA6 HIS 55 HB2 -2.69 0.05 0.21 -0.04 3.26 0.79 1pwkA6 HIS 55 HB3 -0.82 0.01 0.18 -0.04 3.20 2.53 1pwkA6 HIS 55 HD2 -0.07 0.02 -0.02 -0.04 6.97 6.85 1pwkA6 HIS 55 HE1 -0.14 -0.11 -0.13 -0.04 7.75 7.33 1pwkA6 CYS 56 H 0.14 0.17 -0.12 -0.55 8.50 8.14 1pwkA6 CYS 56 HA 0.20 -0.01 0.40 -0.75 4.58 4.42 1pwkA6 CYS 56 HB2 0.19 -0.08 0.00 -0.04 2.97 3.05 1pwkA6 CYS 56 HB3 0.11 0.19 0.19 -0.04 2.97 3.41 1pwkA6 ILE 57 H 0.18 0.40 0.20 -0.55 8.25 8.48 1pwkA6 ILE 57 HA 0.04 0.17 0.91 -0.75 4.18 4.55 1pwkA6 ILE 57 HB -0.00 -0.01 0.09 -0.04 1.89 1.92 1pwkA6 ILE 57 HG12 0.12 -0.02 -0.22 -0.04 1.49 1.33 1pwkA6 ILE 57 HG13 0.36 0.42 0.01 -0.04 1.21 1.96 1pwkA6 ILE 57 HG23 -0.10 0.02 0.06 -0.04 0.93 0.87 1pwkA6 ILE 57 HD13 0.22 -0.01 -0.00 -0.04 0.88 1.05 1pwkA6 VAL 58 H -0.05 0.25 0.21 -0.55 8.24 8.11 1pwkA6 VAL 58 HA -0.00 0.19 1.01 -0.75 4.13 4.57 1pwkA6 VAL 58 HB 0.02 0.04 0.05 -0.04 2.12 2.18 1pwkA6 VAL 58 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.93 1pwkA6 VAL 58 HG23 0.05 0.04 -0.33 -0.04 0.95 0.67 1pwkA6 GLY 59 H 0.14 0.43 0.31 -0.55 8.43 8.76 1pwkA6 GLY 59 HA2 0.06 0.21 0.68 -0.51 4.01 4.45 1pwkA6 GLY 59 HA3 0.21 -0.03 0.35 -0.51 4.01 4.03 1pwkA6 ARG 60 H 0.28 0.20 0.05 -0.55 8.46 8.44 1pwkA6 ARG 60 HA 0.01 0.18 0.93 -0.75 4.34 4.71 1pwkA6 ARG 60 HB2 0.04 0.00 0.15 -0.04 1.90 2.06 1pwkA6 ARG 60 HB3 0.00 0.11 0.10 -0.04 1.80 1.97 1pwkA6 ARG 60 HG2 0.03 0.08 -0.02 -0.04 1.67 1.71 1pwkA6 ARG 60 HG3 0.06 -0.13 -0.50 -0.04 1.67 1.05 1pwkA6 ARG 60 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1pwkA6 ARG 60 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.17 1pwkA6 SER 61 H -0.19 0.15 -0.01 -0.55 8.46 7.87 1pwkA6 SER 61 HA -0.31 -0.05 0.30 -0.75 4.49 3.67 1pwkA6 SER 61 HB2 -0.12 -0.00 0.19 -0.04 3.95 3.99 1pwkA6 SER 61 HB3 -0.16 0.05 0.00 -0.04 3.93 3.79 1pwkA6 GLY 62 H -0.20 -0.05 -0.37 -0.55 8.43 7.26 1pwkA6 GLY 62 HA2 -0.00 0.26 0.52 -0.51 4.01 4.28 1pwkA6 GLY 62 HA3 0.20 0.00 0.21 -0.51 4.01 3.90 1pwkA6 ASN 63 H -0.35 -0.04 -0.59 -0.55 8.53 7.00 1pwkA6 ASN 63 HA -0.18 -0.06 0.24 -0.75 4.76 4.00 1pwkA6 ASN 63 HB2 -0.11 0.05 -0.15 -0.04 2.88 2.63 1pwkA6 ASN 63 HB3 -0.15 0.30 0.13 -0.04 2.79 3.04 1pwkA6 ASN 63 HD21 -0.16 -0.01 -0.01 -0.04 7.03 6.81 1pwkA6 ASN 63 HD22 -0.16 0.06 0.01 -0.04 7.74 7.61 1pwkA6 PHE 64 H -0.65 0.05 -0.14 -0.55 8.34 7.04 1pwkA6 PHE 64 HA -0.06 0.24 0.67 -0.75 4.62 4.72 1pwkA6 PHE 64 HB2 -0.03 0.05 0.04 -0.04 3.15 3.17 1pwkA6 PHE 64 HB3 -0.03 0.18 -0.24 -0.04 3.06 2.93 1pwkA6 PHE 64 HD2 0.10 0.11 -0.30 -0.04 7.28 7.15 1pwkA6 PHE 64 HE2 0.15 -0.06 -0.29 -0.04 7.38 7.15 1pwkA6 PHE 64 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 1pwkA6 GLY 65 H -0.12 0.11 -0.11 -0.55 8.43 7.76 1pwkA6 GLY 65 HA2 -1.60 0.27 0.79 -0.51 4.01 2.96 1pwkA6 GLY 65 HA3 -0.62 0.07 0.24 -0.51 4.01 3.19 1pwkA6 SER 66 H 0.08 0.07 -0.07 -0.55 8.46 7.99 1pwkA6 SER 66 HA -0.13 0.23 0.86 -0.75 4.49 4.69 1pwkA6 SER 66 HB2 -0.05 0.03 -0.05 -0.04 3.95 3.84 1pwkA6 SER 66 HB3 0.03 0.04 0.04 -0.04 3.93 3.99 1pwkA6 TYR 67 H 0.06 0.08 -0.45 -0.55 8.29 7.43 1pwkA6 TYR 67 HA -0.04 0.20 0.70 -0.75 4.56 4.66 1pwkA6 TYR 67 HB2 -0.01 0.02 -0.06 -0.04 3.06 2.97 1pwkA6 TYR 67 HB3 -0.00 0.07 0.13 -0.04 2.98 3.13 1pwkA6 TYR 67 HD2 -0.03 -0.22 -0.23 -0.04 7.15 6.62 1pwkA6 TYR 67 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.71 1pwkA6 VAL 68 H -0.10 0.03 -0.20 -0.55 8.24 7.42 1pwkA6 VAL 68 HA -0.13 0.29 0.70 -0.75 4.13 4.24 1pwkA6 VAL 68 HB -0.30 -0.02 -0.11 -0.04 2.12 1.65 1pwkA6 VAL 68 HG13 -0.96 0.02 -0.03 -0.04 0.97 -0.03 1pwkA6 VAL 68 HG23 -0.11 -0.05 -0.15 -0.04 0.95 0.60 1pwkA6 THR 69 H -0.11 -0.01 -0.27 -0.55 8.28 7.34 1pwkA6 THR 69 HA -0.07 0.08 0.39 -0.75 4.39 4.03 1pwkA6 THR 69 HB -0.08 -0.03 0.08 -0.04 4.32 4.25 1pwkA6 THR 69 HG23 -0.11 0.00 -0.05 -0.04 1.22 1.03 1pwkA6 HIS 70 H -0.08 0.10 -0.09 -0.55 8.41 7.79 1pwkA6 HIS 70 HA -0.03 0.04 0.21 -0.75 4.63 4.09 1pwkA6 HIS 70 HB2 -0.01 0.04 0.07 -0.04 3.26 3.32 1pwkA6 HIS 70 HB3 -0.02 0.00 -0.16 -0.04 3.20 2.98 1pwkA6 HIS 70 HD2 -0.08 -0.02 -0.32 -0.04 6.97 6.49 1pwkA6 HIS 70 HE1 0.10 -0.10 -0.11 -0.04 7.75 7.60 1pwkA6 GLU 71 H -0.13 -0.18 -0.91 -0.55 8.60 6.83 1pwkA6 GLU 71 HA -0.11 -0.11 0.18 -0.75 4.29 3.51 1pwkA6 GLU 71 HB2 0.04 0.33 0.19 -0.04 2.09 2.61 1pwkA6 GLU 71 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 1pwkA6 GLU 71 HG2 -0.04 -0.04 -0.08 -0.04 2.34 2.14 1pwkA6 GLU 71 HG3 -0.01 -0.13 -0.43 -0.04 2.34 1.73 1pwkA6 THR 72 H -0.30 0.19 -0.02 -0.55 8.28 7.59 1pwkA6 THR 72 HA 0.16 0.08 0.36 -0.75 4.39 4.24 1pwkA6 THR 72 HB -0.22 0.25 0.03 -0.04 4.32 4.34 1pwkA6 THR 72 HG23 -0.32 -0.05 -0.13 -0.04 1.22 0.68 1pwkA6 LYS 73 H -0.31 -0.13 -0.12 -0.55 8.42 7.32 1pwkA6 LYS 73 HA -0.10 -0.12 0.32 -0.75 4.32 3.66 1pwkA6 LYS 73 HB2 -0.05 0.34 0.67 -0.04 1.87 2.80 1pwkA6 LYS 73 HB3 0.05 -0.10 0.14 -0.04 1.79 1.84 1pwkA6 LYS 73 HG2 -0.04 0.25 -0.79 -0.04 1.46 0.83 1pwkA6 LYS 73 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1pwkA6 LYS 73 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.56 1pwkA6 LYS 73 HD3 -0.09 -0.16 -0.13 -0.04 1.68 1.26 1pwkA6 LYS 73 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.78 1pwkA6 LYS 73 HE3 -0.04 0.10 -0.09 -0.04 2.99 2.91 1pwkA6 HIS 74 H -0.31 0.00 0.09 -0.55 8.41 7.64 1pwkA6 HIS 74 HA -0.03 0.12 0.50 -0.75 4.63 4.46 1pwkA6 HIS 74 HB2 -0.14 0.43 0.59 -0.04 3.26 4.10 1pwkA6 HIS 74 HB3 0.00 -0.12 0.10 -0.04 3.20 3.14 1pwkA6 HIS 74 HD2 0.04 -0.16 0.09 -0.04 6.97 6.88 1pwkA6 HIS 74 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.65 1pwkA6 PHE 75 H 0.40 0.26 0.12 -0.55 8.34 8.57 1pwkA6 PHE 75 HA 0.25 0.03 0.26 -0.75 4.62 4.41 1pwkA6 PHE 75 HB2 0.24 0.48 0.41 -0.04 3.15 4.24 1pwkA6 PHE 75 HB3 0.21 0.08 -0.05 -0.04 3.06 3.25 1pwkA6 PHE 75 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.10 1pwkA6 PHE 75 HE2 -0.10 -0.05 -0.11 -0.04 7.38 7.08 1pwkA6 PHE 75 HZ -0.07 0.02 -0.06 -0.04 7.32 7.17 1pwkA6 ILE 76 H 0.22 0.92 0.22 -0.55 8.25 9.07 1pwkA6 ILE 76 HA -0.03 0.02 0.44 -0.75 4.18 3.85 1pwkA6 ILE 76 HB 0.17 0.01 -0.00 -0.04 1.89 2.02 1pwkA6 ILE 76 HG12 0.23 -0.04 -0.28 -0.04 1.49 1.36 1pwkA6 ILE 76 HG13 0.16 0.34 0.27 -0.04 1.21 1.94 1pwkA6 ILE 76 HG23 0.21 -0.04 -0.24 -0.04 0.93 0.81 1pwkA6 ILE 76 HD13 0.34 -0.03 -0.04 -0.04 0.88 1.11 1pwkA6 TYR 77 H 0.05 0.68 0.24 -0.55 8.29 8.70 1pwkA6 TYR 77 HA -0.18 0.25 1.00 -0.75 4.56 4.87 1pwkA6 TYR 77 HB2 -0.24 0.05 -0.08 -0.04 3.06 2.75 1pwkA6 TYR 77 HB3 -0.15 -0.19 0.23 -0.04 2.98 2.82 1pwkA6 TYR 77 HD2 -0.04 -0.01 0.17 -0.04 7.15 7.23 1pwkA6 TYR 77 HE2 0.35 -0.02 -0.23 -0.04 6.85 6.91 1pwkA6 PHE 78 H -0.65 0.55 0.31 -0.55 8.34 8.00 1pwkA6 PHE 78 HA -0.32 0.07 0.94 -0.75 4.62 4.56 1pwkA6 PHE 78 HB2 -0.06 0.08 -0.05 -0.04 3.15 3.07 1pwkA6 PHE 78 HB3 -0.06 0.00 -0.09 -0.04 3.06 2.88 1pwkA6 PHE 78 HD2 0.03 0.04 -0.43 -0.04 7.28 6.88 1pwkA6 PHE 78 HE2 0.07 -0.02 -0.22 -0.04 7.38 7.18 1pwkA6 PHE 78 HZ 0.07 0.05 -0.21 -0.04 7.32 7.19 1pwkA6 TYR 79 H 0.11 0.70 0.25 -0.55 8.29 8.79 1pwkA6 TYR 79 HA 0.01 0.17 1.09 -0.75 4.56 5.08 1pwkA6 TYR 79 HB2 -0.00 -0.00 0.19 -0.04 3.06 3.20 1pwkA6 TYR 79 HB3 -0.00 0.06 0.04 -0.04 2.98 3.03 1pwkA6 TYR 79 HD2 -0.18 0.06 -0.30 -0.04 7.15 6.69 1pwkA6 TYR 79 HE2 -0.34 -0.01 -0.10 -0.04 6.85 6.37 1pwkA6 LEU 80 H 0.15 0.78 0.14 -0.55 8.37 8.89 1pwkA6 LEU 80 HA 0.10 0.10 0.78 -0.75 4.35 4.57 1pwkA6 LEU 80 HB2 0.11 -0.07 0.18 -0.04 1.64 1.81 1pwkA6 LEU 80 HB3 0.08 0.07 0.05 -0.04 1.64 1.81 1pwkA6 LEU 80 HG 0.19 0.09 -0.27 -0.04 1.64 1.62 1pwkA6 LEU 80 HD13 0.36 0.01 -0.42 -0.04 0.93 0.84 1pwkA6 LEU 80 HD23 0.18 0.01 -0.10 -0.04 0.89 0.94 1pwkA6 GLY 81 H 0.08 0.65 -0.18 -0.55 8.43 8.42 1pwkA6 GLY 81 HA2 0.04 0.13 0.48 -0.51 4.01 4.15 1pwkA6 GLY 81 HA3 0.03 0.06 0.50 -0.51 4.01 4.09 1pwkA6 GLN 82 H 0.02 0.52 0.38 -0.55 8.47 8.84 1pwkA6 GLN 82 HA -0.04 0.18 0.79 -0.75 4.36 4.54 1pwkA6 GLN 82 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.21 1pwkA6 GLN 82 HB3 -0.01 0.05 -0.06 -0.04 2.02 1.96 1pwkA6 GLN 82 HG2 0.00 0.01 -0.13 -0.04 2.40 2.24 1pwkA6 GLN 82 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 1pwkA6 GLN 82 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1pwkA6 GLN 82 HE22 0.01 0.04 -0.07 -0.04 7.69 7.62 1pwkA6 VAL 83 H 0.02 0.29 0.10 -0.55 8.24 8.10 1pwkA6 VAL 83 HA -0.00 0.27 0.99 -0.75 4.13 4.63 1pwkA6 VAL 83 HB 0.08 -0.08 0.10 -0.04 2.12 2.17 1pwkA6 VAL 83 HG13 0.07 -0.01 0.11 -0.04 0.97 1.10 1pwkA6 VAL 83 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 1pwkA6 ALA 84 H 0.11 0.69 0.21 -0.55 8.40 8.86 1pwkA6 ALA 84 HA 0.03 0.22 1.07 -0.75 4.34 4.91 1pwkA6 ALA 84 HB3 -0.17 -0.03 -0.10 -0.04 1.41 1.08 1pwkA6 ILE 85 H -0.04 0.78 0.40 -0.55 8.25 8.84 1pwkA6 ILE 85 HA 0.01 0.29 1.12 -0.75 4.18 4.85 1pwkA6 ILE 85 HB -0.69 0.01 0.05 -0.04 1.89 1.23 1pwkA6 ILE 85 HG12 0.04 0.13 -0.02 -0.04 1.49 1.60 1pwkA6 ILE 85 HG13 0.10 -0.11 -0.19 -0.04 1.21 0.96 1pwkA6 ILE 85 HG23 -0.35 -0.01 -0.14 -0.04 0.93 0.38 1pwkA6 ILE 85 HD13 0.28 -0.01 -0.16 -0.04 0.88 0.95 1pwkA6 LEU 86 H 0.03 0.66 0.24 -0.55 8.37 8.76 1pwkA6 LEU 86 HA 0.22 0.17 1.03 -0.75 4.35 5.02 1pwkA6 LEU 86 HB2 0.10 0.05 0.09 -0.04 1.64 1.84 1pwkA6 LEU 86 HB3 0.56 0.01 -0.10 -0.04 1.64 2.07 1pwkA6 LEU 86 HG 0.12 -0.00 0.23 -0.04 1.64 1.95 1pwkA6 LEU 86 HD13 -0.06 0.07 -0.01 -0.04 0.93 0.88 1pwkA6 LEU 86 HD23 -0.26 0.01 -0.33 -0.04 0.89 0.27 1pwkA6 LEU 87 H 0.09 0.26 0.17 -0.55 8.37 8.35 1pwkA6 LEU 87 HA 0.35 0.16 0.49 -0.75 4.35 4.60 1pwkA6 LEU 87 HB2 0.20 0.01 -0.00 -0.04 1.64 1.80 1pwkA6 LEU 87 HB3 0.22 -0.03 0.01 -0.04 1.64 1.79 1pwkA6 LEU 87 HG 0.43 -0.11 -0.02 -0.04 1.64 1.90 1pwkA6 LEU 87 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 1pwkA6 LEU 87 HD23 0.53 -0.05 -0.36 -0.04 0.89 0.97 1pwkA6 PHE 88 H 0.29 -0.00 0.06 -0.55 8.34 8.14 1pwkA6 PHE 88 HA 0.32 0.06 0.56 -0.75 4.62 4.80 1pwkA6 PHE 88 HB2 0.18 0.04 -0.05 -0.04 3.15 3.28 1pwkA6 PHE 88 HB3 0.34 0.16 -0.01 -0.04 3.06 3.51 1pwkA6 PHE 88 HD2 0.10 -0.04 -0.41 -0.04 7.28 6.90 1pwkA6 PHE 88 HE2 0.11 0.08 0.05 -0.04 7.38 7.58 1pwkA6 PHE 88 HZ 0.16 -0.01 0.00 -0.04 7.32 7.43 1pwkA6 LYS 89 H 0.09 0.76 0.11 -0.55 8.42 8.83 1pwkA6 LYS 89 HA -0.14 -0.03 0.98 -0.75 4.32 4.38 1pwkA6 LYS 89 HB2 -0.78 -0.10 0.04 -0.04 1.87 0.99 1pwkA6 LYS 89 HB3 -0.29 0.35 0.27 -0.04 1.79 2.08 1pwkA6 LYS 89 HG2 -0.42 0.11 0.06 -0.04 1.46 1.17 1pwkA6 LYS 89 HG3 -0.23 -0.21 -0.06 -0.04 1.46 0.92 1pwkA6 LYS 89 HD2 -0.30 0.32 0.32 -0.04 1.69 1.99 1pwkA6 LYS 89 HD3 -0.32 -0.22 0.16 -0.04 1.68 1.26 1pwkA6 LYS 89 HE2 -1.02 -0.10 -0.56 -0.04 2.99 1.26 1pwkA6 LYS 89 HE3 -1.97 -0.12 -0.08 -0.04 2.99 0.77 1pwkA6 SER 90 H -0.58 0.16 -0.01 -0.55 8.46 7.48 1pwkA6 SER 90 HA 0.03 0.34 0.75 -0.75 4.49 4.86 1pwkA6 SER 90 HB2 -0.03 0.07 0.16 -0.04 3.95 4.10 1pwkA6 SER 90 HB3 0.20 -0.00 -0.02 -0.04 3.93 4.07 1pwkA6 GLY 91 H -0.10 0.10 -0.69 -0.55 8.43 7.20 1pwkA6 GLY 91 HA2 -0.07 0.09 0.16 -0.51 4.01 3.68 1pwkA6 GLY 91 HA3 -0.03 0.23 0.60 -0.51 4.01 4.30