============================================================================= 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 0.385 3.673 -11.161 -99.200 -91.000 TYR 41 0.840 1.113 -0.376 -10.130 -99.200 -91.000 PHE 46 1.000 0.163 -7.577 -3.073 -99.200 -91.000 TYR 50 0.840 -0.290 -14.209 -2.997 -99.200 -91.000 TRP 54 1.040 -4.238 -10.294 -3.173 -99.200 -91.000 TRP6 54 1.020 -3.584 -11.118 -1.064 -99.200 -91.000 HIS 55 0.900 -11.916 -8.079 -0.994 -99.200 -91.000 PHE 64 1.000 -10.225 1.833 5.102 -99.200 -91.000 TYR 67 0.840 -19.205 -4.746 9.774 -99.200 -91.000 HIS 70 0.900 -17.681 -8.732 5.915 -99.200 -91.000 HIS 74 0.900 -4.353 -15.986 4.341 -99.200 -91.000 PHE 75 1.000 -6.582 -10.097 9.053 -99.200 -91.000 TYR 77 0.840 -6.149 -4.411 9.049 -99.200 -91.000 PHE 78 1.000 0.044 -0.635 3.378 -99.200 -91.000 TYR 79 0.840 -2.178 3.245 10.927 -99.200 -91.000 PHE 88 1.000 -10.093 -7.736 2.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA2 MET 1 HA 0.01 0.00 0.15 -0.75 4.52 3.94 1pwkA2 MET 1 HB2 0.03 -0.04 -0.07 -0.04 2.15 2.03 1pwkA2 MET 1 HB3 0.02 -0.06 -0.01 -0.04 2.03 1.94 1pwkA2 MET 1 HG2 0.03 0.02 -0.01 -0.04 2.63 2.63 1pwkA2 MET 1 HG3 0.02 0.01 0.03 -0.04 2.56 2.58 1pwkA2 MET 1 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1pwkA2 SER 2 H 0.01 0.17 -0.00 -0.55 8.46 8.09 1pwkA2 SER 2 HA 0.01 0.18 0.90 -0.75 4.49 4.83 1pwkA2 SER 2 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 1pwkA2 SER 2 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 1pwkA2 ASP 3 H 0.02 0.23 -0.32 -0.55 8.40 7.78 1pwkA2 ASP 3 HA 0.02 0.27 0.80 -0.75 4.63 4.96 1pwkA2 ASP 3 HB2 0.03 -0.05 -0.18 -0.04 2.71 2.47 1pwkA2 ASP 3 HB3 0.02 0.18 0.14 -0.04 2.70 3.01 1pwkA2 ARG 4 H 0.02 0.17 -0.04 -0.55 8.46 8.05 1pwkA2 ARG 4 HA 0.02 0.09 0.32 -0.75 4.34 4.01 1pwkA2 ARG 4 HB2 0.02 0.18 0.01 -0.04 1.90 2.07 1pwkA2 ARG 4 HB3 0.02 0.03 0.21 -0.04 1.80 2.02 1pwkA2 ARG 4 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 1pwkA2 ARG 4 HG3 0.01 -0.05 -0.26 -0.04 1.67 1.33 1pwkA2 ARG 4 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1pwkA2 ARG 4 HD3 0.01 0.04 -0.07 -0.04 3.22 3.16 1pwkA2 LYS 5 H 0.03 0.03 -0.47 -0.55 8.42 7.46 1pwkA2 LYS 5 HA 0.03 0.10 0.23 -0.75 4.32 3.92 1pwkA2 LYS 5 HB2 0.00 0.05 -0.10 -0.04 1.87 1.78 1pwkA2 LYS 5 HB3 0.02 0.29 0.33 -0.04 1.79 2.39 1pwkA2 LYS 5 HG2 -0.04 0.03 0.06 -0.04 1.46 1.46 1pwkA2 LYS 5 HG3 0.04 -0.16 -0.03 -0.04 1.46 1.27 1pwkA2 LYS 5 HD2 0.03 0.04 0.17 -0.04 1.69 1.88 1pwkA2 LYS 5 HD3 -0.05 0.07 0.04 -0.04 1.68 1.70 1pwkA2 LYS 5 HE2 -0.15 -0.07 0.04 -0.04 2.99 2.77 1pwkA2 LYS 5 HE3 -0.22 0.06 0.03 -0.04 2.99 2.82 1pwkA2 ALA 6 H 0.05 0.41 -0.87 -0.55 8.40 7.45 1pwkA2 ALA 6 HA 0.12 -0.06 0.41 -0.75 4.34 4.06 1pwkA2 ALA 6 HB3 0.05 0.06 0.15 -0.04 1.41 1.63 1pwkA2 VAL 7 H 0.18 0.37 0.41 -0.55 8.24 8.66 1pwkA2 VAL 7 HA 0.06 0.08 0.74 -0.75 4.13 4.26 1pwkA2 VAL 7 HB 0.13 0.04 -0.05 -0.04 2.12 2.20 1pwkA2 VAL 7 HG13 0.07 0.05 0.07 -0.04 0.97 1.12 1pwkA2 VAL 7 HG23 0.06 0.02 -0.42 -0.04 0.95 0.57 1pwkA2 ILE 8 H 0.07 0.11 0.17 -0.55 8.25 8.05 1pwkA2 ILE 8 HA 0.18 -0.03 0.69 -0.75 4.18 4.28 1pwkA2 ILE 8 HB 0.07 0.04 0.04 -0.04 1.89 1.99 1pwkA2 ILE 8 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 1pwkA2 ILE 8 HG13 0.01 0.00 0.09 -0.04 1.21 1.27 1pwkA2 ILE 8 HG23 0.13 0.00 -0.03 -0.04 0.93 0.99 1pwkA2 ILE 8 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 1pwkA2 LYS 9 H 0.06 0.49 0.53 -0.55 8.42 8.94 1pwkA2 LYS 9 HA 0.06 0.21 0.99 -0.75 4.32 4.82 1pwkA2 LYS 9 HB2 -0.40 -0.04 -0.03 -0.04 1.87 1.35 1pwkA2 LYS 9 HB3 -0.12 0.05 0.15 -0.04 1.79 1.83 1pwkA2 LYS 9 HG2 -0.05 0.01 -0.22 -0.04 1.46 1.16 1pwkA2 LYS 9 HG3 0.08 0.03 0.02 -0.04 1.46 1.54 1pwkA2 LYS 9 HD2 -0.12 -0.02 -0.06 -0.04 1.69 1.45 1pwkA2 LYS 9 HD3 -0.17 -0.04 -0.07 -0.04 1.68 1.36 1pwkA2 LYS 9 HE2 0.08 0.03 -0.04 -0.04 2.99 3.02 1pwkA2 LYS 9 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 1pwkA2 ASN 10 H 0.08 0.42 0.42 -0.55 8.53 8.89 1pwkA2 ASN 10 HA 0.06 0.09 0.50 -0.75 4.76 4.66 1pwkA2 ASN 10 HB2 -0.00 0.24 -0.03 -0.04 2.88 3.05 1pwkA2 ASN 10 HB3 -0.06 -0.07 -0.08 -0.04 2.79 2.54 1pwkA2 ASN 10 HD21 -0.02 -0.06 -0.16 -0.04 7.03 6.75 1pwkA2 ASN 10 HD22 0.08 0.05 -0.08 -0.04 7.74 7.75 1pwkA2 ALA 11 H 0.10 0.31 0.26 -0.55 8.40 8.53 1pwkA2 ALA 11 HA 0.30 0.25 0.91 -0.75 4.34 5.05 1pwkA2 ALA 11 HB3 0.12 -0.04 0.06 -0.04 1.41 1.51 1pwkA2 ASP 12 H 0.04 0.43 0.28 -0.55 8.40 8.60 1pwkA2 ASP 12 HA -0.04 0.26 0.97 -0.75 4.63 5.07 1pwkA2 ASP 12 HB2 -0.29 -0.00 -0.02 -0.04 2.71 2.36 1pwkA2 ASP 12 HB3 -0.72 -0.11 0.21 -0.04 2.70 2.04 1pwkA2 MET 13 H -0.02 0.07 -0.11 -0.55 8.47 7.87 1pwkA2 MET 13 HA -0.15 0.37 0.94 -0.75 4.52 4.93 1pwkA2 MET 13 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 1pwkA2 MET 13 HB3 -0.03 -0.27 0.19 -0.04 2.03 1.87 1pwkA2 MET 13 HG2 0.01 -0.00 -0.01 -0.04 2.63 2.58 1pwkA2 MET 13 HG3 -0.15 0.14 0.10 -0.04 2.56 2.61 1pwkA2 MET 13 HE3 0.13 -0.04 -0.12 -0.04 2.10 2.02 1pwkA2 SER 14 H -0.04 0.17 0.17 -0.55 8.46 8.22 1pwkA2 SER 14 HA -0.02 0.26 0.52 -0.75 4.49 4.51 1pwkA2 SER 14 HB2 -0.01 -0.11 0.12 -0.04 3.95 3.91 1pwkA2 SER 14 HB3 -0.01 0.10 0.19 -0.04 3.93 4.17 1pwkA2 GLU 15 H -0.01 -0.06 -0.56 -0.55 8.60 7.42 1pwkA2 GLU 15 HA 0.01 -0.02 0.28 -0.75 4.29 3.80 1pwkA2 GLU 15 HB2 -0.00 0.31 0.44 -0.04 2.09 2.79 1pwkA2 GLU 15 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 1pwkA2 GLU 15 HG2 0.01 -0.05 -0.10 -0.04 2.34 2.16 1pwkA2 GLU 15 HG3 0.00 0.02 -0.66 -0.04 2.34 1.67 1pwkA2 ASP 16 H -0.01 0.20 -0.68 -0.55 8.40 7.37 1pwkA2 ASP 16 HA -0.02 0.18 0.41 -0.75 4.63 4.45 1pwkA2 ASP 16 HB2 -0.02 -0.03 -0.00 -0.04 2.71 2.62 1pwkA2 ASP 16 HB3 -0.03 0.08 0.08 -0.04 2.70 2.79 1pwkA2 MET 17 H -0.03 -0.09 -0.42 -0.55 8.47 7.39 1pwkA2 MET 17 HA -0.16 0.29 0.72 -0.75 4.52 4.61 1pwkA2 MET 17 HB2 -0.05 -0.15 0.05 -0.04 2.15 1.96 1pwkA2 MET 17 HB3 -0.23 0.11 -0.08 -0.04 2.03 1.79 1pwkA2 MET 17 HG2 -0.06 0.09 -0.04 -0.04 2.63 2.58 1pwkA2 MET 17 HG3 -0.17 0.15 -0.07 -0.04 2.56 2.43 1pwkA2 MET 17 HE3 0.19 0.07 -0.02 -0.04 2.10 2.30 1pwkA2 GLN 18 H 0.01 -0.02 -0.11 -0.55 8.47 7.80 1pwkA2 GLN 18 HA 0.10 0.11 0.34 -0.75 4.36 4.15 1pwkA2 GLN 18 HB2 0.09 0.08 0.03 -0.04 2.15 2.31 1pwkA2 GLN 18 HB3 0.10 -0.04 0.06 -0.04 2.02 2.11 1pwkA2 GLN 18 HG2 0.03 -0.31 0.08 -0.04 2.40 2.15 1pwkA2 GLN 18 HG3 0.03 0.21 -0.07 -0.04 2.39 2.52 1pwkA2 GLN 18 HE21 0.06 0.05 -0.04 -0.04 6.97 6.99 1pwkA2 GLN 18 HE22 0.06 0.03 -0.07 -0.04 7.69 7.67 1pwkA2 GLN 19 H -0.01 0.05 -0.89 -0.55 8.47 7.08 1pwkA2 GLN 19 HA -0.03 0.13 0.53 -0.75 4.36 4.24 1pwkA2 GLN 19 HB2 -0.01 0.11 0.05 -0.04 2.15 2.25 1pwkA2 GLN 19 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.05 1pwkA2 GLN 19 HG2 -0.01 0.02 -0.04 -0.04 2.40 2.32 1pwkA2 GLN 19 HG3 -0.02 0.01 -0.25 -0.04 2.39 2.08 1pwkA2 GLN 19 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1pwkA2 GLN 19 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1pwkA2 ASP 20 H -0.03 0.40 -0.11 -0.55 8.40 8.11 1pwkA2 ASP 20 HA -0.00 0.06 0.48 -0.75 4.63 4.42 1pwkA2 ASP 20 HB2 0.01 0.00 0.12 -0.04 2.71 2.79 1pwkA2 ASP 20 HB3 -0.04 0.06 0.16 -0.04 2.70 2.84 1pwkA2 ALA 21 H 0.04 0.36 -0.59 -0.55 8.40 7.66 1pwkA2 ALA 21 HA 0.19 0.08 0.41 -0.75 4.34 4.26 1pwkA2 ALA 21 HB3 0.18 -0.02 -0.06 -0.04 1.41 1.47 1pwkA2 VAL 22 H -0.12 0.38 -0.30 -0.55 8.24 7.65 1pwkA2 VAL 22 HA -0.67 0.06 0.32 -0.75 4.13 3.08 1pwkA2 VAL 22 HB -0.14 0.11 0.11 -0.04 2.12 2.16 1pwkA2 VAL 22 HG13 -0.20 -0.01 -0.05 -0.04 0.97 0.68 1pwkA2 VAL 22 HG23 -0.24 -0.04 0.06 -0.04 0.95 0.69 1pwkA2 ASP 23 H -0.07 0.29 -0.56 -0.55 8.40 7.51 1pwkA2 ASP 23 HA -0.05 0.09 0.57 -0.75 4.63 4.49 1pwkA2 ASP 23 HB2 -0.01 0.04 0.17 -0.04 2.71 2.87 1pwkA2 ASP 23 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.66 1pwkA2 CYS 24 H -0.01 0.79 0.01 -0.55 8.50 8.74 1pwkA2 CYS 24 HA -0.00 -0.00 0.35 -0.75 4.58 4.17 1pwkA2 CYS 24 HB2 -0.19 -0.04 0.09 -0.04 2.97 2.79 1pwkA2 CYS 24 HB3 0.01 0.06 0.15 -0.04 2.97 3.15 1pwkA2 ALA 25 H -0.10 0.14 -1.16 -0.55 8.40 6.73 1pwkA2 ALA 25 HA 0.01 0.06 0.56 -0.75 4.34 4.21 1pwkA2 ALA 25 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.26 1pwkA2 THR 26 H -0.06 0.37 -0.06 -0.55 8.28 7.97 1pwkA2 THR 26 HA -0.01 0.07 0.52 -0.75 4.39 4.22 1pwkA2 THR 26 HB -0.02 -0.01 0.27 -0.04 4.32 4.52 1pwkA2 THR 26 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1pwkA2 GLN 27 H 0.03 0.82 0.07 -0.55 8.47 8.84 1pwkA2 GLN 27 HA 0.06 0.08 0.50 -0.75 4.36 4.25 1pwkA2 GLN 27 HB2 0.12 -0.01 0.01 -0.04 2.15 2.23 1pwkA2 GLN 27 HB3 0.06 0.00 0.04 -0.04 2.02 2.08 1pwkA2 GLN 27 HG2 0.06 0.18 0.06 -0.04 2.40 2.67 1pwkA2 GLN 27 HG3 0.21 0.05 -0.12 -0.04 2.39 2.48 1pwkA2 GLN 27 HE21 0.06 -0.00 -0.05 -0.04 6.97 6.94 1pwkA2 GLN 27 HE22 0.14 0.00 -0.06 -0.04 7.69 7.73 1pwkA2 ALA 28 H 0.12 0.26 -0.55 -0.55 8.40 7.68 1pwkA2 ALA 28 HA 0.38 -0.02 0.38 -0.75 4.34 4.32 1pwkA2 ALA 28 HB3 0.17 -0.03 0.16 -0.04 1.41 1.67 1pwkA2 MET 29 H 0.08 0.27 -0.56 -0.55 8.47 7.72 1pwkA2 MET 29 HA 0.08 0.27 0.64 -0.75 4.52 4.76 1pwkA2 MET 29 HB2 0.06 -0.01 0.13 -0.04 2.15 2.29 1pwkA2 MET 29 HB3 0.04 0.10 0.16 -0.04 2.03 2.28 1pwkA2 MET 29 HG2 0.03 -0.01 -0.09 -0.04 2.63 2.52 1pwkA2 MET 29 HG3 0.05 -0.02 0.11 -0.04 2.56 2.66 1pwkA2 MET 29 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1pwkA2 GLU 30 H 0.06 0.16 -0.33 -0.55 8.60 7.94 1pwkA2 GLU 30 HA 0.00 0.08 0.54 -0.75 4.29 4.16 1pwkA2 GLU 30 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1pwkA2 GLU 30 HB3 0.02 -0.02 0.19 -0.04 1.99 2.15 1pwkA2 GLU 30 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.08 1pwkA2 GLU 30 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1pwkA2 LYS 31 H 0.04 0.79 0.03 -0.55 8.42 8.73 1pwkA2 LYS 31 HA -0.20 0.06 0.57 -0.75 4.32 4.00 1pwkA2 LYS 31 HB2 0.04 0.03 0.06 -0.04 1.87 1.96 1pwkA2 LYS 31 HB3 -0.50 -0.08 0.02 -0.04 1.79 1.19 1pwkA2 LYS 31 HG2 0.03 0.07 0.04 -0.04 1.46 1.55 1pwkA2 LYS 31 HG3 0.05 -0.07 -0.03 -0.04 1.46 1.37 1pwkA2 LYS 31 HD2 -0.12 -0.03 0.00 -0.04 1.69 1.50 1pwkA2 LYS 31 HD3 -0.09 0.06 -0.10 -0.04 1.68 1.51 1pwkA2 LYS 31 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1pwkA2 LYS 31 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1pwkA2 TYR 32 H 0.12 0.40 -0.29 -0.55 8.29 7.97 1pwkA2 TYR 32 HA -0.08 0.06 0.85 -0.75 4.56 4.64 1pwkA2 TYR 32 HB2 -0.07 0.21 0.03 -0.04 3.06 3.19 1pwkA2 TYR 32 HB3 -0.07 -0.29 -0.01 -0.04 2.98 2.57 1pwkA2 TYR 32 HD2 -0.21 -0.01 -0.02 -0.04 7.15 6.86 1pwkA2 TYR 32 HE2 -0.79 -0.01 -0.07 -0.04 6.85 5.95 1pwkA2 ASN 33 H 0.04 0.08 0.11 -0.55 8.53 8.21 1pwkA2 ASN 33 HA 0.04 0.35 0.95 -0.75 4.76 5.36 1pwkA2 ASN 33 HB2 0.00 -0.08 0.06 -0.04 2.88 2.82 1pwkA2 ASN 33 HB3 0.01 -0.01 0.18 -0.04 2.79 2.93 1pwkA2 ASN 33 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 1pwkA2 ASN 33 HD22 -0.01 -0.08 -0.01 -0.04 7.74 7.59 1pwkA2 ILE 34 H 0.08 -0.02 -0.11 -0.55 8.25 7.66 1pwkA2 ILE 34 HA 0.03 0.24 0.60 -0.75 4.18 4.30 1pwkA2 ILE 34 HB 0.03 -0.43 0.11 -0.04 1.89 1.56 1pwkA2 ILE 34 HG12 0.06 0.06 0.05 -0.04 1.49 1.62 1pwkA2 ILE 34 HG13 0.12 0.01 0.06 -0.04 1.21 1.35 1pwkA2 ILE 34 HG23 0.01 0.06 0.14 -0.04 0.93 1.11 1pwkA2 ILE 34 HD13 0.06 0.03 0.03 -0.04 0.88 0.96 1pwkA2 GLU 35 H 0.01 -0.01 0.24 -0.55 8.60 8.29 1pwkA2 GLU 35 HA 0.02 0.32 0.91 -0.75 4.29 4.79 1pwkA2 GLU 35 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 1pwkA2 GLU 35 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 1pwkA2 GLU 35 HG2 0.03 0.12 -0.12 -0.04 2.34 2.33 1pwkA2 GLU 35 HG3 0.02 -0.03 -0.22 -0.04 2.34 2.07 1pwkA2 LYS 36 H -0.01 -0.03 0.23 -0.55 8.42 8.05 1pwkA2 LYS 36 HA -0.04 0.26 0.76 -0.75 4.32 4.54 1pwkA2 LYS 36 HB2 -0.03 0.07 0.09 -0.04 1.87 1.96 1pwkA2 LYS 36 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 1pwkA2 LYS 36 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 1pwkA2 LYS 36 HG3 -0.04 0.05 0.11 -0.04 1.46 1.53 1pwkA2 LYS 36 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 1pwkA2 LYS 36 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1pwkA2 LYS 36 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 1pwkA2 LYS 36 HE3 -0.03 0.00 0.00 -0.04 2.99 2.93 1pwkA2 ASP 37 H -0.01 -0.03 -0.09 -0.55 8.40 7.72 1pwkA2 ASP 37 HA -0.08 0.24 0.68 -0.75 4.63 4.73 1pwkA2 ASP 37 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 1pwkA2 ASP 37 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 1pwkA2 ILE 38 H -0.02 0.00 -0.45 -0.55 8.25 7.24 1pwkA2 ILE 38 HA -0.02 0.19 0.36 -0.75 4.18 3.97 1pwkA2 ILE 38 HB 0.02 0.03 -0.12 -0.04 1.89 1.78 1pwkA2 ILE 38 HG12 0.04 -0.33 -0.42 -0.04 1.49 0.74 1pwkA2 ILE 38 HG13 0.05 0.19 -0.09 -0.04 1.21 1.32 1pwkA2 ILE 38 HG23 0.06 0.02 -0.10 -0.04 0.93 0.88 1pwkA2 ILE 38 HD13 0.10 -0.10 -0.39 -0.04 0.88 0.45 1pwkA2 ALA 39 H -0.04 0.08 -0.54 -0.55 8.40 7.35 1pwkA2 ALA 39 HA -0.08 0.13 0.45 -0.75 4.34 4.08 1pwkA2 ALA 39 HB3 -0.07 0.09 -0.08 -0.04 1.41 1.32 1pwkA2 ALA 40 H -0.07 0.00 -0.60 -0.55 8.40 7.19 1pwkA2 ALA 40 HA -0.07 0.14 0.63 -0.75 4.34 4.29 1pwkA2 ALA 40 HB3 -0.05 0.02 0.16 -0.04 1.41 1.50 1pwkA2 TYR 41 H -0.06 0.28 -0.38 -0.55 8.29 7.57 1pwkA2 TYR 41 HA -0.21 0.13 0.64 -0.75 4.56 4.37 1pwkA2 TYR 41 HB2 -0.70 0.03 0.09 -0.04 3.06 2.45 1pwkA2 TYR 41 HB3 -0.36 0.02 0.12 -0.04 2.98 2.72 1pwkA2 TYR 41 HD2 -0.18 0.01 -0.01 -0.04 7.15 6.93 1pwkA2 TYR 41 HE2 0.08 -0.01 -0.09 -0.04 6.85 6.80 1pwkA2 ILE 42 H -0.14 0.26 -0.29 -0.55 8.25 7.53 1pwkA2 ILE 42 HA -0.46 0.13 0.50 -0.75 4.18 3.60 1pwkA2 ILE 42 HB -0.21 0.03 0.10 -0.04 1.89 1.77 1pwkA2 ILE 42 HG12 -0.16 -0.04 -0.32 -0.04 1.49 0.92 1pwkA2 ILE 42 HG13 -0.08 -0.00 0.06 -0.04 1.21 1.15 1pwkA2 ILE 42 HG23 -0.60 -0.02 -0.11 -0.04 0.93 0.16 1pwkA2 ILE 42 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 1pwkA2 LYS 43 H -0.19 0.26 -0.39 -0.55 8.42 7.54 1pwkA2 LYS 43 HA -0.15 -0.01 0.50 -0.75 4.32 3.91 1pwkA2 LYS 43 HB2 -0.11 0.04 0.22 -0.04 1.87 1.98 1pwkA2 LYS 43 HB3 -0.09 0.05 0.23 -0.04 1.79 1.94 1pwkA2 LYS 43 HG2 -0.01 -0.07 -0.08 -0.04 1.46 1.26 1pwkA2 LYS 43 HG3 0.02 -0.02 0.20 -0.04 1.46 1.62 1pwkA2 LYS 43 HD2 -0.13 0.00 0.11 -0.04 1.69 1.63 1pwkA2 LYS 43 HD3 -0.13 -0.04 0.12 -0.04 1.68 1.60 1pwkA2 LYS 43 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 1pwkA2 LYS 43 HE3 -0.08 0.07 0.03 -0.04 2.99 2.96 1pwkA2 LYS 44 H -0.13 0.17 -0.64 -0.55 8.42 7.27 1pwkA2 LYS 44 HA -0.00 0.05 0.51 -0.75 4.32 4.12 1pwkA2 LYS 44 HB2 -0.03 0.06 0.16 -0.04 1.87 2.03 1pwkA2 LYS 44 HB3 -0.07 0.04 0.19 -0.04 1.79 1.91 1pwkA2 LYS 44 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.27 1pwkA2 LYS 44 HG3 0.01 -0.04 0.05 -0.04 1.46 1.43 1pwkA2 LYS 44 HD2 0.07 0.01 -0.02 -0.04 1.69 1.72 1pwkA2 LYS 44 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1pwkA2 LYS 44 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.94 1pwkA2 LYS 44 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1pwkA2 GLU 45 H -0.26 0.13 -0.67 -0.55 8.60 7.24 1pwkA2 GLU 45 HA -0.14 0.07 0.39 -0.75 4.29 3.85 1pwkA2 GLU 45 HB2 -0.59 0.19 0.17 -0.04 2.09 1.83 1pwkA2 GLU 45 HB3 -0.40 0.01 0.17 -0.04 1.99 1.73 1pwkA2 GLU 45 HG2 -0.14 -0.06 -0.00 -0.04 2.34 2.10 1pwkA2 GLU 45 HG3 0.13 -0.01 -0.23 -0.04 2.34 2.19 1pwkA2 PHE 46 H -0.08 0.32 -0.37 -0.55 8.34 7.65 1pwkA2 PHE 46 HA -0.09 0.20 0.49 -0.75 4.62 4.46 1pwkA2 PHE 46 HB2 -0.56 0.02 0.07 -0.04 3.15 2.64 1pwkA2 PHE 46 HB3 -1.12 -0.01 -0.13 -0.04 3.06 1.76 1pwkA2 PHE 46 HD2 -1.16 -0.03 -0.32 -0.04 7.28 5.74 1pwkA2 PHE 46 HE2 -0.39 -0.03 -0.15 -0.04 7.38 6.76 1pwkA2 PHE 46 HZ -0.24 -0.06 -0.32 -0.04 7.32 6.65 1pwkA2 ASP 47 H 0.26 0.49 -0.09 -0.55 8.40 8.52 1pwkA2 ASP 47 HA 0.36 0.02 0.16 -0.75 4.63 4.43 1pwkA2 ASP 47 HB2 0.13 -0.03 0.09 -0.04 2.71 2.85 1pwkA2 ASP 47 HB3 0.25 -0.11 0.18 -0.04 2.70 2.98 1pwkA2 LYS 48 H 0.12 0.26 -0.68 -0.55 8.42 7.57 1pwkA2 LYS 48 HA 0.07 0.07 0.57 -0.75 4.32 4.28 1pwkA2 LYS 48 HB2 0.04 -0.02 0.10 -0.04 1.87 1.94 1pwkA2 LYS 48 HB3 0.04 0.12 0.05 -0.04 1.79 1.95 1pwkA2 LYS 48 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1pwkA2 LYS 48 HG3 0.04 -0.05 0.10 -0.04 1.46 1.51 1pwkA2 LYS 48 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1pwkA2 LYS 48 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1pwkA2 LYS 48 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1pwkA2 LYS 48 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1pwkA2 LYS 49 H 0.17 0.26 -0.70 -0.55 8.42 7.60 1pwkA2 LYS 49 HA 0.07 0.07 0.46 -0.75 4.32 4.17 1pwkA2 LYS 49 HB2 0.05 0.08 -0.20 -0.04 1.87 1.76 1pwkA2 LYS 49 HB3 0.07 0.09 0.10 -0.04 1.79 2.01 1pwkA2 LYS 49 HG2 0.02 -0.04 0.13 -0.04 1.46 1.54 1pwkA2 LYS 49 HG3 0.02 -0.00 0.08 -0.04 1.46 1.51 1pwkA2 LYS 49 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1pwkA2 LYS 49 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 1pwkA2 LYS 49 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.94 1pwkA2 LYS 49 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1pwkA2 TYR 50 H 0.21 0.03 -0.04 -0.55 8.29 7.94 1pwkA2 TYR 50 HA 0.08 0.01 0.45 -0.75 4.56 4.35 1pwkA2 TYR 50 HB2 0.02 0.12 -0.15 -0.04 3.06 3.01 1pwkA2 TYR 50 HB3 0.47 0.05 -0.13 -0.04 2.98 3.33 1pwkA2 TYR 50 HD2 0.02 0.09 -0.17 -0.04 7.15 7.05 1pwkA2 TYR 50 HE2 0.07 -0.05 -0.04 -0.04 6.85 6.78 1pwkA2 ASN 51 H 0.34 0.12 0.06 -0.55 8.53 8.50 1pwkA2 ASN 51 HA 0.13 0.06 0.39 -0.75 4.76 4.59 1pwkA2 ASN 51 HB2 0.25 0.03 0.25 -0.04 2.88 3.37 1pwkA2 ASN 51 HB3 0.08 0.04 0.06 -0.04 2.79 2.93 1pwkA2 ASN 51 HD21 0.02 -0.07 0.02 -0.04 7.03 6.96 1pwkA2 ASN 51 HD22 0.05 -0.05 0.06 -0.04 7.74 7.76 1pwkA2 PRO 52 HA 0.04 -0.11 0.50 -0.51 4.44 4.36 1pwkA2 PRO 52 HB2 -0.00 0.05 0.00 -0.04 2.28 2.29 1pwkA2 PRO 52 HB3 0.03 -0.00 0.16 -0.04 2.02 2.17 1pwkA2 PRO 52 HG2 0.02 0.03 0.12 -0.04 2.03 2.15 1pwkA2 PRO 52 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1pwkA2 PRO 52 HD2 0.06 0.08 0.25 -0.04 3.68 4.02 1pwkA2 PRO 52 HD3 0.08 0.25 0.25 -0.04 3.65 4.19 1pwkA2 THR 53 H -0.16 0.40 0.16 -0.55 8.28 8.12 1pwkA2 THR 53 HA -0.03 -0.01 0.48 -0.75 4.39 4.07 1pwkA2 THR 53 HB -0.10 0.06 -0.02 -0.04 4.32 4.21 1pwkA2 THR 53 HG23 -0.05 0.04 0.07 -0.04 1.22 1.23 1pwkA2 TRP 54 H 0.19 0.13 0.20 -0.55 7.97 7.94 1pwkA2 TRP 54 HA 0.06 0.40 1.07 -0.75 4.62 5.39 1pwkA2 TRP 54 HB2 -0.05 -0.01 0.16 -0.04 3.23 3.28 1pwkA2 TRP 54 HB3 -0.03 -0.10 0.04 -0.04 3.23 3.10 1pwkA2 TRP 54 HD1 0.08 -0.05 -0.15 -0.04 7.22 7.06 1pwkA2 TRP 54 HE1 -0.10 0.12 -0.34 -0.04 10.20 9.84 1pwkA2 TRP 54 HE3 0.09 -0.08 -0.46 -0.04 7.59 7.10 1pwkA2 TRP 54 HZ2 -1.88 0.07 -0.14 -0.04 7.44 5.45 1pwkA2 TRP 54 HZ3 0.07 -0.11 -0.23 -0.04 7.13 6.81 1pwkA2 TRP 54 HH2 -0.26 -0.04 -0.11 -0.04 7.19 6.73 1pwkA2 HIS 55 H -0.06 0.72 0.34 -0.55 8.41 8.86 1pwkA2 HIS 55 HA -0.24 0.26 0.83 -0.75 4.63 4.73 1pwkA2 HIS 55 HB2 -2.60 -0.11 0.13 -0.04 3.26 0.64 1pwkA2 HIS 55 HB3 -0.62 0.02 0.12 -0.04 3.20 2.68 1pwkA2 HIS 55 HD2 -0.21 0.10 -0.04 -0.04 6.97 6.77 1pwkA2 HIS 55 HE1 0.08 0.04 -0.06 -0.04 7.75 7.77 1pwkA2 CYS 56 H -0.08 0.20 -0.33 -0.55 8.50 7.74 1pwkA2 CYS 56 HA -0.12 0.19 0.67 -0.75 4.58 4.57 1pwkA2 CYS 56 HB2 -0.17 -0.09 0.04 -0.04 2.97 2.71 1pwkA2 CYS 56 HB3 -0.13 0.12 0.20 -0.04 2.97 3.11 1pwkA2 ILE 57 H -0.09 0.50 0.37 -0.55 8.25 8.48 1pwkA2 ILE 57 HA -0.13 0.20 0.96 -0.75 4.18 4.46 1pwkA2 ILE 57 HB 0.09 -0.12 0.02 -0.04 1.89 1.84 1pwkA2 ILE 57 HG12 -0.13 0.08 -0.32 -0.04 1.49 1.08 1pwkA2 ILE 57 HG13 -0.06 0.25 -0.11 -0.04 1.21 1.24 1pwkA2 ILE 57 HG23 -0.67 0.02 0.02 -0.04 0.93 0.25 1pwkA2 ILE 57 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.73 1pwkA2 VAL 58 H -0.17 0.25 0.22 -0.55 8.24 7.99 1pwkA2 VAL 58 HA 0.10 0.18 0.95 -0.75 4.13 4.61 1pwkA2 VAL 58 HB -0.01 0.02 0.09 -0.04 2.12 2.18 1pwkA2 VAL 58 HG13 0.06 0.00 -0.00 -0.04 0.97 0.99 1pwkA2 VAL 58 HG23 -0.00 0.07 -0.33 -0.04 0.95 0.65 1pwkA2 GLY 59 H 0.20 0.40 0.28 -0.55 8.43 8.77 1pwkA2 GLY 59 HA2 0.09 0.16 0.52 -0.51 4.01 4.27 1pwkA2 GLY 59 HA3 0.33 -0.02 0.38 -0.51 4.01 4.19 1pwkA2 ARG 60 H 0.14 0.21 0.09 -0.55 8.46 8.34 1pwkA2 ARG 60 HA 0.09 0.25 1.00 -0.75 4.34 4.92 1pwkA2 ARG 60 HB2 0.06 -0.01 0.19 -0.04 1.90 2.10 1pwkA2 ARG 60 HB3 0.04 0.11 0.14 -0.04 1.80 2.05 1pwkA2 ARG 60 HG2 0.05 0.09 -0.07 -0.04 1.67 1.70 1pwkA2 ARG 60 HG3 0.06 -0.10 -0.10 -0.04 1.67 1.49 1pwkA2 ARG 60 HD2 0.03 0.05 0.01 -0.04 3.22 3.26 1pwkA2 ARG 60 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 1pwkA2 SER 61 H 0.11 0.14 -0.14 -0.55 8.46 8.02 1pwkA2 SER 61 HA 0.02 -0.08 0.27 -0.75 4.49 3.96 1pwkA2 SER 61 HB2 0.01 0.19 -0.09 -0.04 3.95 4.02 1pwkA2 SER 61 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.02 1pwkA2 GLY 62 H 0.13 -0.02 -0.32 -0.55 8.43 7.67 1pwkA2 GLY 62 HA2 0.07 0.26 0.46 -0.51 4.01 4.29 1pwkA2 GLY 62 HA3 0.17 -0.01 0.20 -0.51 4.01 3.87 1pwkA2 ASN 63 H -0.07 -0.04 -0.60 -0.55 8.53 7.27 1pwkA2 ASN 63 HA -0.09 -0.05 0.22 -0.75 4.76 4.09 1pwkA2 ASN 63 HB2 0.00 0.07 -0.15 -0.04 2.88 2.76 1pwkA2 ASN 63 HB3 0.02 0.29 0.09 -0.04 2.79 3.15 1pwkA2 ASN 63 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 1pwkA2 ASN 63 HD22 0.01 0.06 0.01 -0.04 7.74 7.78 1pwkA2 PHE 64 H -0.54 0.05 -0.13 -0.55 8.34 7.18 1pwkA2 PHE 64 HA 0.03 0.31 0.80 -0.75 4.62 5.00 1pwkA2 PHE 64 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 1pwkA2 PHE 64 HB3 0.01 0.10 -0.17 -0.04 3.06 2.96 1pwkA2 PHE 64 HD2 0.01 -0.01 -0.24 -0.04 7.28 7.00 1pwkA2 PHE 64 HE2 -0.04 -0.07 -0.17 -0.04 7.38 7.06 1pwkA2 PHE 64 HZ -0.06 0.20 -0.24 -0.04 7.32 7.18 1pwkA2 GLY 65 H -0.11 0.10 -0.21 -0.55 8.43 7.66 1pwkA2 GLY 65 HA2 0.13 0.23 0.85 -0.51 4.01 4.72 1pwkA2 GLY 65 HA3 0.12 0.08 0.24 -0.51 4.01 3.94 1pwkA2 SER 66 H 0.07 0.17 -0.30 -0.55 8.46 7.86 1pwkA2 SER 66 HA -0.03 0.25 0.82 -0.75 4.49 4.78 1pwkA2 SER 66 HB2 0.04 0.08 0.01 -0.04 3.95 4.03 1pwkA2 SER 66 HB3 0.00 0.07 0.14 -0.04 3.93 4.10 1pwkA2 TYR 67 H 0.10 -0.11 -0.34 -0.55 8.29 7.39 1pwkA2 TYR 67 HA 0.02 0.17 0.51 -0.75 4.56 4.51 1pwkA2 TYR 67 HB2 0.03 0.16 -0.24 -0.04 3.06 2.97 1pwkA2 TYR 67 HB3 0.05 -0.01 -0.12 -0.04 2.98 2.86 1pwkA2 TYR 67 HD2 0.10 0.02 -0.25 -0.04 7.15 6.99 1pwkA2 TYR 67 HE2 0.15 0.02 -0.03 -0.04 6.85 6.95 1pwkA2 VAL 68 H 0.12 -0.00 -0.03 -0.55 8.24 7.78 1pwkA2 VAL 68 HA -0.31 0.17 0.36 -0.75 4.13 3.60 1pwkA2 VAL 68 HB 0.09 -0.03 0.03 -0.04 2.12 2.17 1pwkA2 VAL 68 HG13 0.16 0.02 0.05 -0.04 0.97 1.16 1pwkA2 VAL 68 HG23 0.16 0.02 0.07 -0.04 0.95 1.16 1pwkA2 THR 69 H -0.17 -0.08 -0.70 -0.55 8.28 6.79 1pwkA2 THR 69 HA -0.48 0.08 0.31 -0.75 4.39 3.54 1pwkA2 THR 69 HB -0.15 0.03 -0.03 -0.04 4.32 4.13 1pwkA2 THR 69 HG23 -0.11 -0.02 -0.06 -0.04 1.22 0.99 1pwkA2 HIS 70 H -0.03 0.19 -0.19 -0.55 8.41 7.84 1pwkA2 HIS 70 HA -0.14 0.03 0.25 -0.75 4.63 4.02 1pwkA2 HIS 70 HB2 -0.12 0.21 -0.24 -0.04 3.26 3.08 1pwkA2 HIS 70 HB3 -0.07 -0.00 0.13 -0.04 3.20 3.21 1pwkA2 HIS 70 HD2 -0.24 0.04 0.06 -0.04 6.97 6.78 1pwkA2 HIS 70 HE1 0.12 -0.03 -0.03 -0.04 7.75 7.76 1pwkA2 GLU 71 H -0.04 -0.19 -0.95 -0.55 8.60 6.87 1pwkA2 GLU 71 HA 0.02 -0.08 0.18 -0.75 4.29 3.67 1pwkA2 GLU 71 HB2 -0.01 0.33 0.45 -0.04 2.09 2.82 1pwkA2 GLU 71 HB3 -0.01 -0.04 0.16 -0.04 1.99 2.06 1pwkA2 GLU 71 HG2 -0.01 -0.06 -0.12 -0.04 2.34 2.11 1pwkA2 GLU 71 HG3 -0.03 -0.10 -0.69 -0.04 2.34 1.48 1pwkA2 THR 72 H -0.06 0.10 -0.03 -0.55 8.28 7.73 1pwkA2 THR 72 HA -0.09 0.11 0.39 -0.75 4.39 4.04 1pwkA2 THR 72 HB 0.10 -0.10 0.07 -0.04 4.32 4.34 1pwkA2 THR 72 HG23 0.03 -0.05 -0.26 -0.04 1.22 0.90 1pwkA2 LYS 73 H 0.13 -0.03 -0.36 -0.55 8.42 7.60 1pwkA2 LYS 73 HA -0.00 -0.03 0.27 -0.75 4.32 3.81 1pwkA2 LYS 73 HB2 -0.10 0.10 -0.15 -0.04 1.87 1.68 1pwkA2 LYS 73 HB3 -0.30 0.18 0.51 -0.04 1.79 2.14 1pwkA2 LYS 73 HG2 -0.13 -0.00 0.04 -0.04 1.46 1.32 1pwkA2 LYS 73 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.34 1pwkA2 LYS 73 HD2 0.00 -0.05 0.10 -0.04 1.69 1.70 1pwkA2 LYS 73 HD3 -0.02 0.04 0.02 -0.04 1.68 1.67 1pwkA2 LYS 73 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1pwkA2 LYS 73 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1pwkA2 HIS 74 H -0.02 0.34 -0.68 -0.55 8.41 7.50 1pwkA2 HIS 74 HA -0.35 0.25 0.91 -0.75 4.63 4.69 1pwkA2 HIS 74 HB2 0.00 0.06 0.09 -0.04 3.26 3.38 1pwkA2 HIS 74 HB3 0.11 -0.11 0.03 -0.04 3.20 3.20 1pwkA2 HIS 74 HD2 0.04 -0.02 -0.01 -0.04 6.97 6.93 1pwkA2 HIS 74 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1pwkA2 PHE 75 H -0.09 0.16 0.15 -0.55 8.34 8.01 1pwkA2 PHE 75 HA 0.39 0.08 0.57 -0.75 4.62 4.91 1pwkA2 PHE 75 HB2 0.23 0.01 -0.02 -0.04 3.15 3.33 1pwkA2 PHE 75 HB3 0.15 0.21 0.26 -0.04 3.06 3.64 1pwkA2 PHE 75 HD2 0.16 0.02 -0.35 -0.04 7.28 7.07 1pwkA2 PHE 75 HE2 0.03 -0.03 -0.19 -0.04 7.38 7.15 1pwkA2 PHE 75 HZ 0.02 0.05 -0.12 -0.04 7.32 7.23 1pwkA2 ILE 76 H 0.29 0.50 0.32 -0.55 8.25 8.81 1pwkA2 ILE 76 HA 0.41 0.18 1.06 -0.75 4.18 5.08 1pwkA2 ILE 76 HB 0.20 -0.12 -0.03 -0.04 1.89 1.91 1pwkA2 ILE 76 HG12 0.32 -0.03 -0.09 -0.04 1.49 1.64 1pwkA2 ILE 76 HG13 0.24 0.06 -0.30 -0.04 1.21 1.16 1pwkA2 ILE 76 HG23 0.16 -0.02 -0.02 -0.04 0.93 1.01 1pwkA2 ILE 76 HD13 0.22 0.06 0.05 -0.04 0.88 1.16 1pwkA2 TYR 77 H 0.31 0.46 0.34 -0.55 8.29 8.85 1pwkA2 TYR 77 HA -0.23 0.26 1.00 -0.75 4.56 4.84 1pwkA2 TYR 77 HB2 -0.10 -0.04 0.22 -0.04 3.06 3.10 1pwkA2 TYR 77 HB3 -0.26 0.01 0.03 -0.04 2.98 2.72 1pwkA2 TYR 77 HD2 -0.04 -0.05 -0.23 -0.04 7.15 6.79 1pwkA2 TYR 77 HE2 -0.23 -0.05 -0.13 -0.04 6.85 6.39 1pwkA2 PHE 78 H -0.56 0.72 0.30 -0.55 8.34 8.25 1pwkA2 PHE 78 HA -0.15 -0.01 1.02 -0.75 4.62 4.72 1pwkA2 PHE 78 HB2 -0.00 0.15 -0.14 -0.04 3.15 3.12 1pwkA2 PHE 78 HB3 -0.01 -0.09 -0.12 -0.04 3.06 2.80 1pwkA2 PHE 78 HD2 0.01 -0.00 -0.37 -0.04 7.28 6.88 1pwkA2 PHE 78 HE2 -0.02 -0.02 -0.22 -0.04 7.38 7.08 1pwkA2 PHE 78 HZ -0.06 0.04 -0.19 -0.04 7.32 7.07 1pwkA2 TYR 79 H 0.08 0.60 0.39 -0.55 8.29 8.80 1pwkA2 TYR 79 HA 0.10 0.11 0.88 -0.75 4.56 4.89 1pwkA2 TYR 79 HB2 0.08 0.15 0.26 -0.04 3.06 3.51 1pwkA2 TYR 79 HB3 0.06 -0.07 0.09 -0.04 2.98 3.02 1pwkA2 TYR 79 HD2 0.03 0.11 -0.01 -0.04 7.15 7.24 1pwkA2 TYR 79 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.72 1pwkA2 LEU 80 H 0.25 0.73 0.12 -0.55 8.37 8.92 1pwkA2 LEU 80 HA 0.15 0.11 0.87 -0.75 4.35 4.72 1pwkA2 LEU 80 HB2 0.24 0.04 -0.19 -0.04 1.64 1.69 1pwkA2 LEU 80 HB3 0.16 -0.07 0.08 -0.04 1.64 1.78 1pwkA2 LEU 80 HG 0.09 0.03 -0.03 -0.04 1.64 1.69 1pwkA2 LEU 80 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1pwkA2 LEU 80 HD23 0.10 0.00 -0.03 -0.04 0.89 0.93 1pwkA2 GLY 81 H 0.10 0.15 -0.49 -0.55 8.43 7.64 1pwkA2 GLY 81 HA2 0.04 0.21 0.52 -0.51 4.01 4.27 1pwkA2 GLY 81 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 1pwkA2 GLN 82 H 0.02 0.10 -0.06 -0.55 8.47 7.99 1pwkA2 GLN 82 HA -0.03 -0.01 0.30 -0.75 4.36 3.87 1pwkA2 GLN 82 HB2 0.03 0.32 0.41 -0.04 2.15 2.86 1pwkA2 GLN 82 HB3 0.01 -0.06 0.11 -0.04 2.02 2.03 1pwkA2 GLN 82 HG2 0.01 -0.05 -0.58 -0.04 2.40 1.74 1pwkA2 GLN 82 HG3 0.01 0.01 -0.07 -0.04 2.39 2.30 1pwkA2 GLN 82 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.80 1pwkA2 GLN 82 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 1pwkA2 VAL 83 H 0.09 0.35 -1.04 -0.55 8.24 7.08 1pwkA2 VAL 83 HA 0.10 0.13 0.81 -0.75 4.13 4.40 1pwkA2 VAL 83 HB 0.13 -0.07 0.05 -0.04 2.12 2.18 1pwkA2 VAL 83 HG13 0.10 -0.05 0.06 -0.04 0.97 1.04 1pwkA2 VAL 83 HG23 0.07 0.05 0.03 -0.04 0.95 1.06 1pwkA2 ALA 84 H 0.14 0.77 0.36 -0.55 8.40 9.13 1pwkA2 ALA 84 HA 0.20 0.22 1.00 -0.75 4.34 5.01 1pwkA2 ALA 84 HB3 0.07 -0.04 0.02 -0.04 1.41 1.42 1pwkA2 ILE 85 H -0.15 0.60 0.27 -0.55 8.25 8.42 1pwkA2 ILE 85 HA 0.00 0.20 1.16 -0.75 4.18 4.79 1pwkA2 ILE 85 HB -0.35 0.08 0.09 -0.04 1.89 1.68 1pwkA2 ILE 85 HG12 0.02 0.07 0.21 -0.04 1.49 1.75 1pwkA2 ILE 85 HG13 0.08 -0.13 -0.19 -0.04 1.21 0.93 1pwkA2 ILE 85 HG23 -0.47 0.03 -0.12 -0.04 0.93 0.33 1pwkA2 ILE 85 HD13 0.20 0.01 -0.09 -0.04 0.88 0.96 1pwkA2 LEU 86 H -0.09 0.65 0.37 -0.55 8.37 8.76 1pwkA2 LEU 86 HA -0.44 0.29 1.08 -0.75 4.35 4.52 1pwkA2 LEU 86 HB2 0.08 0.00 0.06 -0.04 1.64 1.74 1pwkA2 LEU 86 HB3 -0.27 0.01 0.14 -0.04 1.64 1.47 1pwkA2 LEU 86 HG -0.06 -0.05 -0.36 -0.04 1.64 1.13 1pwkA2 LEU 86 HD13 -0.11 -0.02 -0.18 -0.04 0.93 0.58 1pwkA2 LEU 86 HD23 -0.55 0.08 -0.13 -0.04 0.89 0.24 1pwkA2 LEU 87 H -0.12 0.43 0.21 -0.55 8.37 8.35 1pwkA2 LEU 87 HA -0.07 0.05 0.24 -0.75 4.35 3.82 1pwkA2 LEU 87 HB2 -0.08 0.19 -0.27 -0.04 1.64 1.44 1pwkA2 LEU 87 HB3 0.05 -0.08 -0.07 -0.04 1.64 1.50 1pwkA2 LEU 87 HG -0.09 -0.03 -0.04 -0.04 1.64 1.44 1pwkA2 LEU 87 HD13 -0.47 0.02 -0.15 -0.04 0.93 0.29 1pwkA2 LEU 87 HD23 0.11 -0.01 -0.33 -0.04 0.89 0.62 1pwkA2 PHE 88 H -0.12 0.14 0.04 -0.55 8.34 7.86 1pwkA2 PHE 88 HA 0.51 0.09 0.55 -0.75 4.62 5.02 1pwkA2 PHE 88 HB2 0.27 0.44 0.24 -0.04 3.15 4.06 1pwkA2 PHE 88 HB3 0.25 -0.12 -0.06 -0.04 3.06 3.09 1pwkA2 PHE 88 HD2 -0.06 -0.06 -0.34 -0.04 7.28 6.78 1pwkA2 PHE 88 HE2 -0.57 0.00 -0.06 -0.04 7.38 6.72 1pwkA2 PHE 88 HZ -0.25 0.06 -0.02 -0.04 7.32 7.07 1pwkA2 LYS 89 H 0.38 0.31 -0.02 -0.55 8.42 8.53 1pwkA2 LYS 89 HA -0.12 0.33 1.06 -0.75 4.32 4.83 1pwkA2 LYS 89 HB2 -1.93 0.03 -0.13 -0.04 1.87 -0.20 1pwkA2 LYS 89 HB3 -0.49 -0.06 0.10 -0.04 1.79 1.31 1pwkA2 LYS 89 HG2 -0.48 0.03 -0.04 -0.04 1.46 0.93 1pwkA2 LYS 89 HG3 -0.28 -0.17 -0.13 -0.04 1.46 0.84 1pwkA2 LYS 89 HD2 -0.28 -0.03 -0.01 -0.04 1.69 1.33 1pwkA2 LYS 89 HD3 -0.37 0.31 0.15 -0.04 1.68 1.73 1pwkA2 LYS 89 HE2 -0.58 -0.07 -0.56 -0.04 2.99 1.74 1pwkA2 LYS 89 HE3 -2.08 -0.15 -0.35 -0.04 2.99 0.37 1pwkA2 SER 90 H 0.12 0.24 0.07 -0.55 8.46 8.34 1pwkA2 SER 90 HA -0.05 0.22 0.79 -0.75 4.49 4.70 1pwkA2 SER 90 HB2 -0.06 0.07 0.19 -0.04 3.95 4.11 1pwkA2 SER 90 HB3 -0.12 -0.04 0.07 -0.04 3.93 3.81 1pwkA2 GLY 91 H -0.09 0.04 -0.69 -0.55 8.43 7.15 1pwkA2 GLY 91 HA2 -0.06 0.09 0.13 -0.51 4.01 3.65 1pwkA2 GLY 91 HA3 -0.01 0.20 0.60 -0.51 4.01 4.29