============================================================================= 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 -0.111 3.339 -11.668 -99.200 -91.000 TYR 41 0.840 1.226 -0.755 -10.131 -99.200 -91.000 PHE 46 1.000 0.410 -7.179 -3.083 -99.200 -91.000 TYR 50 0.840 0.417 -14.531 -2.891 -99.200 -91.000 TRP 54 1.040 -4.160 -10.559 -3.012 -99.200 -91.000 TRP6 54 1.020 -3.450 -11.217 -0.861 -99.200 -91.000 HIS 55 0.900 -11.559 -8.061 -1.897 -99.200 -91.000 PHE 64 1.000 -9.801 3.034 5.266 -99.200 -91.000 TYR 67 0.840 -18.323 -4.089 9.771 -99.200 -91.000 HIS 70 0.900 -17.153 -8.782 6.053 -99.200 -91.000 HIS 74 0.900 -4.102 -16.481 5.006 -99.200 -91.000 PHE 75 1.000 -6.659 -9.530 8.851 -99.200 -91.000 TYR 77 0.840 -5.328 -0.319 8.649 -99.200 -91.000 PHE 78 1.000 0.593 -0.227 4.409 -99.200 -91.000 TYR 79 0.840 -3.048 3.508 11.311 -99.200 -91.000 PHE 88 1.000 -10.156 -6.943 2.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA10 MET 1 HA 0.00 -0.04 0.15 -0.75 4.52 3.88 1pwkA10 MET 1 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 1pwkA10 MET 1 HB3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1pwkA10 MET 1 HG2 -0.00 0.01 0.00 -0.04 2.63 2.60 1pwkA10 MET 1 HG3 -0.00 -0.01 -0.02 -0.04 2.56 2.50 1pwkA10 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1pwkA10 SER 2 H 0.00 0.13 0.05 -0.55 8.46 8.10 1pwkA10 SER 2 HA 0.00 0.02 0.30 -0.75 4.49 4.06 1pwkA10 SER 2 HB2 -0.00 0.28 0.20 -0.04 3.95 4.39 1pwkA10 SER 2 HB3 0.00 -0.06 0.13 -0.04 3.93 3.96 1pwkA10 ASP 3 H 0.00 0.13 -0.06 -0.55 8.40 7.92 1pwkA10 ASP 3 HA 0.00 0.15 0.53 -0.75 4.63 4.56 1pwkA10 ASP 3 HB2 0.01 -0.00 0.13 -0.04 2.71 2.80 1pwkA10 ASP 3 HB3 0.01 0.01 0.14 -0.04 2.70 2.81 1pwkA10 ARG 4 H 0.01 0.42 -0.64 -0.55 8.46 7.70 1pwkA10 ARG 4 HA 0.02 -0.02 0.27 -0.75 4.34 3.86 1pwkA10 ARG 4 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1pwkA10 ARG 4 HB3 0.02 0.26 0.09 -0.04 1.80 2.13 1pwkA10 ARG 4 HG2 0.01 -0.17 -0.44 -0.04 1.67 1.03 1pwkA10 ARG 4 HG3 0.01 0.06 -0.02 -0.04 1.67 1.69 1pwkA10 ARG 4 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1pwkA10 ARG 4 HD3 0.01 0.03 -0.08 -0.04 3.22 3.15 1pwkA10 LYS 5 H 0.02 0.06 0.09 -0.55 8.42 8.03 1pwkA10 LYS 5 HA 0.03 0.16 0.37 -0.75 4.32 4.12 1pwkA10 LYS 5 HB2 0.06 -0.32 0.24 -0.04 1.87 1.80 1pwkA10 LYS 5 HB3 0.07 0.09 0.10 -0.04 1.79 2.01 1pwkA10 LYS 5 HG2 -0.01 0.12 0.09 -0.04 1.46 1.61 1pwkA10 LYS 5 HG3 -0.02 0.02 0.17 -0.04 1.46 1.59 1pwkA10 LYS 5 HD2 -0.19 0.01 0.05 -0.04 1.69 1.52 1pwkA10 LYS 5 HD3 -0.15 0.11 0.05 -0.04 1.68 1.65 1pwkA10 LYS 5 HE2 -0.05 -0.22 0.06 -0.04 2.99 2.74 1pwkA10 LYS 5 HE3 -0.36 0.06 -0.00 -0.04 2.99 2.64 1pwkA10 ALA 6 H 0.11 -0.15 0.07 -0.55 8.40 7.88 1pwkA10 ALA 6 HA 0.09 -0.01 0.47 -0.75 4.34 4.13 1pwkA10 ALA 6 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1pwkA10 VAL 7 H 0.17 0.15 0.24 -0.55 8.24 8.26 1pwkA10 VAL 7 HA 0.04 0.15 0.74 -0.75 4.13 4.31 1pwkA10 VAL 7 HB 0.14 -0.06 -0.03 -0.04 2.12 2.12 1pwkA10 VAL 7 HG13 0.07 0.06 0.10 -0.04 0.97 1.15 1pwkA10 VAL 7 HG23 0.06 0.02 -0.37 -0.04 0.95 0.61 1pwkA10 ILE 8 H 0.06 0.15 0.18 -0.55 8.25 8.08 1pwkA10 ILE 8 HA 0.19 -0.01 0.62 -0.75 4.18 4.22 1pwkA10 ILE 8 HB 0.06 0.06 0.04 -0.04 1.89 2.00 1pwkA10 ILE 8 HG12 -0.01 -0.01 0.09 -0.04 1.49 1.52 1pwkA10 ILE 8 HG13 0.01 0.03 0.01 -0.04 1.21 1.22 1pwkA10 ILE 8 HG23 0.12 0.01 -0.06 -0.04 0.93 0.97 1pwkA10 ILE 8 HD13 -0.08 0.00 -0.05 -0.04 0.88 0.71 1pwkA10 LYS 9 H 0.15 0.34 0.38 -0.55 8.42 8.74 1pwkA10 LYS 9 HA 0.08 0.23 0.97 -0.75 4.32 4.83 1pwkA10 LYS 9 HB2 -0.17 -0.05 -0.06 -0.04 1.87 1.55 1pwkA10 LYS 9 HB3 0.09 0.06 -0.01 -0.04 1.79 1.89 1pwkA10 LYS 9 HG2 -0.39 -0.07 -0.10 -0.04 1.46 0.86 1pwkA10 LYS 9 HG3 -0.07 0.06 -0.27 -0.04 1.46 1.13 1pwkA10 LYS 9 HD2 0.10 -0.04 -0.05 -0.04 1.69 1.66 1pwkA10 LYS 9 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1pwkA10 LYS 9 HE2 0.05 0.01 0.01 -0.04 2.99 3.01 1pwkA10 LYS 9 HE3 0.13 0.08 0.12 -0.04 2.99 3.28 1pwkA10 ASN 10 H 0.09 0.36 0.31 -0.55 8.53 8.73 1pwkA10 ASN 10 HA 0.05 0.20 0.81 -0.75 4.76 5.07 1pwkA10 ASN 10 HB2 0.02 0.08 -0.16 -0.04 2.88 2.78 1pwkA10 ASN 10 HB3 0.06 -0.06 -0.02 -0.04 2.79 2.72 1pwkA10 ASN 10 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 1pwkA10 ASN 10 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 1pwkA10 ALA 11 H 0.04 0.30 0.18 -0.55 8.40 8.38 1pwkA10 ALA 11 HA 0.09 0.16 1.03 -0.75 4.34 4.86 1pwkA10 ALA 11 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 1pwkA10 ASP 12 H -0.10 0.67 0.26 -0.55 8.40 8.69 1pwkA10 ASP 12 HA -0.15 0.26 0.96 -0.75 4.63 4.94 1pwkA10 ASP 12 HB2 -0.86 -0.19 0.22 -0.04 2.71 1.84 1pwkA10 ASP 12 HB3 -0.46 0.12 0.21 -0.04 2.70 2.54 1pwkA10 MET 13 H -0.02 0.17 -0.21 -0.55 8.47 7.86 1pwkA10 MET 13 HA 0.12 0.32 0.84 -0.75 4.52 5.04 1pwkA10 MET 13 HB2 0.12 -0.17 0.10 -0.04 2.15 2.16 1pwkA10 MET 13 HB3 0.16 0.12 -0.13 -0.04 2.03 2.14 1pwkA10 MET 13 HG2 0.04 -0.00 -0.11 -0.04 2.63 2.51 1pwkA10 MET 13 HG3 0.03 -0.10 -0.17 -0.04 2.56 2.28 1pwkA10 MET 13 HE3 0.11 0.05 -0.37 -0.04 2.10 1.85 1pwkA10 SER 14 H 0.12 0.16 0.13 -0.55 8.46 8.32 1pwkA10 SER 14 HA 0.05 0.19 0.41 -0.75 4.49 4.38 1pwkA10 SER 14 HB2 0.04 0.09 0.07 -0.04 3.95 4.12 1pwkA10 SER 14 HB3 0.09 0.13 0.16 -0.04 3.93 4.27 1pwkA10 GLU 15 H 0.03 -0.12 -0.08 -0.55 8.60 7.89 1pwkA10 GLU 15 HA 0.02 0.04 0.26 -0.75 4.29 3.85 1pwkA10 GLU 15 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 1pwkA10 GLU 15 HB3 0.01 0.36 0.56 -0.04 1.99 2.88 1pwkA10 GLU 15 HG2 0.01 -0.04 -0.61 -0.04 2.34 1.66 1pwkA10 GLU 15 HG3 0.00 -0.06 -0.19 -0.04 2.34 2.05 1pwkA10 ASP 16 H 0.01 0.24 0.02 -0.55 8.40 8.12 1pwkA10 ASP 16 HA -0.01 0.17 0.42 -0.75 4.63 4.46 1pwkA10 ASP 16 HB2 -0.01 0.09 0.09 -0.04 2.71 2.84 1pwkA10 ASP 16 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1pwkA10 MET 17 H -0.01 -0.15 -0.48 -0.55 8.47 7.29 1pwkA10 MET 17 HA -0.06 0.28 0.72 -0.75 4.52 4.71 1pwkA10 MET 17 HB2 -0.02 -0.14 0.03 -0.04 2.15 1.97 1pwkA10 MET 17 HB3 -0.31 0.11 -0.08 -0.04 2.03 1.70 1pwkA10 MET 17 HG2 0.01 -0.11 -0.06 -0.04 2.63 2.43 1pwkA10 MET 17 HG3 0.23 0.09 -0.03 -0.04 2.56 2.81 1pwkA10 MET 17 HE3 -0.09 -0.06 -0.28 -0.04 2.10 1.63 1pwkA10 GLN 18 H -0.01 0.03 -0.12 -0.55 8.47 7.82 1pwkA10 GLN 18 HA 0.03 0.10 0.35 -0.75 4.36 4.08 1pwkA10 GLN 18 HB2 0.06 0.07 0.04 -0.04 2.15 2.28 1pwkA10 GLN 18 HB3 0.05 -0.04 0.05 -0.04 2.02 2.04 1pwkA10 GLN 18 HG2 0.02 -0.28 0.09 -0.04 2.40 2.19 1pwkA10 GLN 18 HG3 0.01 0.17 -0.05 -0.04 2.39 2.47 1pwkA10 GLN 18 HE21 0.03 0.07 -0.02 -0.04 6.97 7.00 1pwkA10 GLN 18 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 1pwkA10 GLN 19 H -0.00 0.10 -0.75 -0.55 8.47 7.27 1pwkA10 GLN 19 HA -0.01 0.14 0.55 -0.75 4.36 4.28 1pwkA10 GLN 19 HB2 -0.00 0.20 0.07 -0.04 2.15 2.38 1pwkA10 GLN 19 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 1pwkA10 GLN 19 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.35 1pwkA10 GLN 19 HG3 -0.01 0.02 -0.04 -0.04 2.39 2.32 1pwkA10 GLN 19 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.87 1pwkA10 GLN 19 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.56 1pwkA10 ASP 20 H 0.02 0.37 -0.18 -0.55 8.40 8.06 1pwkA10 ASP 20 HA 0.02 0.06 0.43 -0.75 4.63 4.38 1pwkA10 ASP 20 HB2 0.02 0.08 0.19 -0.04 2.71 2.96 1pwkA10 ASP 20 HB3 0.14 -0.01 0.19 -0.04 2.70 2.98 1pwkA10 ALA 21 H 0.08 0.34 -0.61 -0.55 8.40 7.66 1pwkA10 ALA 21 HA 0.47 0.10 0.44 -0.75 4.34 4.60 1pwkA10 ALA 21 HB3 0.03 -0.03 -0.04 -0.04 1.41 1.32 1pwkA10 VAL 22 H 0.03 0.39 -0.26 -0.55 8.24 7.85 1pwkA10 VAL 22 HA -0.26 0.04 0.32 -0.75 4.13 3.48 1pwkA10 VAL 22 HB -0.11 0.10 0.12 -0.04 2.12 2.19 1pwkA10 VAL 22 HG13 -0.25 -0.01 -0.02 -0.04 0.97 0.64 1pwkA10 VAL 22 HG23 -0.29 -0.04 0.06 -0.04 0.95 0.64 1pwkA10 ASP 23 H 0.01 0.36 -0.53 -0.55 8.40 7.69 1pwkA10 ASP 23 HA -0.01 0.10 0.65 -0.75 4.63 4.61 1pwkA10 ASP 23 HB2 -0.00 0.04 0.09 -0.04 2.71 2.79 1pwkA10 ASP 23 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.66 1pwkA10 CYS 24 H 0.04 0.47 -0.26 -0.55 8.50 8.20 1pwkA10 CYS 24 HA -0.04 0.02 0.44 -0.75 4.58 4.24 1pwkA10 CYS 24 HB2 -0.24 0.09 0.17 -0.04 2.97 2.96 1pwkA10 CYS 24 HB3 0.02 0.00 0.19 -0.04 2.97 3.14 1pwkA10 ALA 25 H 0.06 0.17 -0.86 -0.55 8.40 7.22 1pwkA10 ALA 25 HA 0.12 0.10 0.57 -0.75 4.34 4.37 1pwkA10 ALA 25 HB3 0.16 0.01 -0.02 -0.04 1.41 1.52 1pwkA10 THR 26 H 0.02 0.29 -0.17 -0.55 8.28 7.88 1pwkA10 THR 26 HA 0.03 0.09 0.48 -0.75 4.39 4.23 1pwkA10 THR 26 HB 0.00 0.02 0.22 -0.04 4.32 4.52 1pwkA10 THR 26 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1pwkA10 GLN 27 H 0.05 0.76 -0.04 -0.55 8.47 8.70 1pwkA10 GLN 27 HA 0.05 0.07 0.49 -0.75 4.36 4.22 1pwkA10 GLN 27 HB2 0.09 0.04 0.07 -0.04 2.15 2.31 1pwkA10 GLN 27 HB3 0.10 -0.02 0.01 -0.04 2.02 2.07 1pwkA10 GLN 27 HG2 0.03 -0.03 0.00 -0.04 2.40 2.36 1pwkA10 GLN 27 HG3 0.02 0.14 0.09 -0.04 2.39 2.60 1pwkA10 GLN 27 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1pwkA10 GLN 27 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.66 1pwkA10 ALA 28 H 0.13 0.24 -0.57 -0.55 8.40 7.65 1pwkA10 ALA 28 HA 0.30 -0.01 0.36 -0.75 4.34 4.23 1pwkA10 ALA 28 HB3 0.20 -0.02 0.16 -0.04 1.41 1.70 1pwkA10 MET 29 H 0.09 0.23 -0.66 -0.55 8.47 7.59 1pwkA10 MET 29 HA 0.09 0.26 0.64 -0.75 4.52 4.76 1pwkA10 MET 29 HB2 0.07 -0.01 0.11 -0.04 2.15 2.28 1pwkA10 MET 29 HB3 0.05 0.09 0.15 -0.04 2.03 2.28 1pwkA10 MET 29 HG2 0.04 0.00 -0.12 -0.04 2.63 2.51 1pwkA10 MET 29 HG3 0.05 -0.01 0.10 -0.04 2.56 2.66 1pwkA10 MET 29 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 1pwkA10 GLU 30 H 0.06 0.20 -0.27 -0.55 8.60 8.04 1pwkA10 GLU 30 HA 0.01 0.08 0.56 -0.75 4.29 4.19 1pwkA10 GLU 30 HB2 0.02 -0.01 0.18 -0.04 2.09 2.25 1pwkA10 GLU 30 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 1pwkA10 GLU 30 HG2 0.02 0.28 0.08 -0.04 2.34 2.68 1pwkA10 GLU 30 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.20 1pwkA10 LYS 31 H 0.05 0.84 0.05 -0.55 8.42 8.80 1pwkA10 LYS 31 HA -0.14 0.06 0.54 -0.75 4.32 4.03 1pwkA10 LYS 31 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 1pwkA10 LYS 31 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 1pwkA10 LYS 31 HG2 -0.69 -0.03 -0.11 -0.04 1.46 0.59 1pwkA10 LYS 31 HG3 -0.23 -0.02 0.05 -0.04 1.46 1.22 1pwkA10 LYS 31 HD2 -0.35 -0.01 -0.07 -0.04 1.69 1.23 1pwkA10 LYS 31 HD3 -0.11 -0.03 -0.03 -0.04 1.68 1.47 1pwkA10 LYS 31 HE2 0.06 0.02 -0.04 -0.04 2.99 2.99 1pwkA10 LYS 31 HE3 0.13 -0.02 -0.04 -0.04 2.99 3.02 1pwkA10 TYR 32 H 0.12 0.35 -0.39 -0.55 8.29 7.82 1pwkA10 TYR 32 HA -0.07 0.06 0.82 -0.75 4.56 4.61 1pwkA10 TYR 32 HB2 -0.05 0.28 0.05 -0.04 3.06 3.29 1pwkA10 TYR 32 HB3 -0.04 -0.34 -0.06 -0.04 2.98 2.50 1pwkA10 TYR 32 HD2 -0.27 -0.08 -0.12 -0.04 7.15 6.64 1pwkA10 TYR 32 HE2 -0.68 -0.01 -0.06 -0.04 6.85 6.05 1pwkA10 ASN 33 H 0.03 0.08 0.09 -0.55 8.53 8.19 1pwkA10 ASN 33 HA 0.05 0.36 0.94 -0.75 4.76 5.35 1pwkA10 ASN 33 HB2 0.00 -0.08 0.06 -0.04 2.88 2.82 1pwkA10 ASN 33 HB3 0.02 -0.02 0.19 -0.04 2.79 2.94 1pwkA10 ASN 33 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.98 1pwkA10 ASN 33 HD22 -0.01 -0.08 -0.00 -0.04 7.74 7.60 1pwkA10 ILE 34 H 0.11 -0.03 -0.14 -0.55 8.25 7.65 1pwkA10 ILE 34 HA 0.04 0.27 0.68 -0.75 4.18 4.42 1pwkA10 ILE 34 HB 0.07 -0.40 0.16 -0.04 1.89 1.68 1pwkA10 ILE 34 HG12 0.07 0.05 0.02 -0.04 1.49 1.58 1pwkA10 ILE 34 HG13 0.17 -0.00 0.06 -0.04 1.21 1.40 1pwkA10 ILE 34 HG23 0.04 0.07 0.14 -0.04 0.93 1.13 1pwkA10 ILE 34 HD13 0.08 0.04 0.04 -0.04 0.88 0.99 1pwkA10 GLU 35 H 0.04 -0.03 0.24 -0.55 8.60 8.31 1pwkA10 GLU 35 HA 0.05 0.32 0.93 -0.75 4.29 4.83 1pwkA10 GLU 35 HB2 0.03 0.05 0.06 -0.04 2.09 2.20 1pwkA10 GLU 35 HB3 0.03 0.13 -0.06 -0.04 1.99 2.05 1pwkA10 GLU 35 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 1pwkA10 GLU 35 HG3 0.02 0.09 -0.00 -0.04 2.34 2.40 1pwkA10 LYS 36 H 0.03 -0.02 0.24 -0.55 8.42 8.12 1pwkA10 LYS 36 HA 0.02 0.25 0.75 -0.75 4.32 4.59 1pwkA10 LYS 36 HB2 0.02 0.00 0.11 -0.04 1.87 1.97 1pwkA10 LYS 36 HB3 0.02 0.09 0.12 -0.04 1.79 1.98 1pwkA10 LYS 36 HG2 0.02 0.08 0.02 -0.04 1.46 1.53 1pwkA10 LYS 36 HG3 0.02 -0.09 0.05 -0.04 1.46 1.40 1pwkA10 LYS 36 HD2 0.01 0.04 0.03 -0.04 1.69 1.74 1pwkA10 LYS 36 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 1pwkA10 LYS 36 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1pwkA10 LYS 36 HE3 0.01 0.06 0.02 -0.04 2.99 3.05 1pwkA10 ASP 37 H 0.04 -0.03 -0.08 -0.55 8.40 7.79 1pwkA10 ASP 37 HA -0.05 0.24 0.69 -0.75 4.63 4.75 1pwkA10 ASP 37 HB2 0.14 -0.06 0.02 -0.04 2.71 2.76 1pwkA10 ASP 37 HB3 -0.06 0.14 0.02 -0.04 2.70 2.75 1pwkA10 ILE 38 H 0.02 -0.01 -0.42 -0.55 8.25 7.29 1pwkA10 ILE 38 HA 0.02 0.20 0.37 -0.75 4.18 4.02 1pwkA10 ILE 38 HB 0.06 0.03 -0.09 -0.04 1.89 1.85 1pwkA10 ILE 38 HG12 0.07 -0.38 -0.47 -0.04 1.49 0.67 1pwkA10 ILE 38 HG13 0.08 0.20 -0.08 -0.04 1.21 1.36 1pwkA10 ILE 38 HG23 0.09 0.02 -0.11 -0.04 0.93 0.90 1pwkA10 ILE 38 HD13 0.13 -0.09 -0.28 -0.04 0.88 0.59 1pwkA10 ALA 39 H 0.02 0.11 -0.46 -0.55 8.40 7.52 1pwkA10 ALA 39 HA 0.04 0.14 0.47 -0.75 4.34 4.24 1pwkA10 ALA 39 HB3 0.05 0.04 0.11 -0.04 1.41 1.56 1pwkA10 ALA 40 H -0.01 0.02 -0.59 -0.55 8.40 7.27 1pwkA10 ALA 40 HA -0.01 0.13 0.64 -0.75 4.34 4.35 1pwkA10 ALA 40 HB3 -0.02 0.01 0.18 -0.04 1.41 1.55 1pwkA10 TYR 41 H -0.03 0.26 -0.43 -0.55 8.29 7.53 1pwkA10 TYR 41 HA -0.21 0.12 0.65 -0.75 4.56 4.37 1pwkA10 TYR 41 HB2 -0.84 0.03 0.10 -0.04 3.06 2.30 1pwkA10 TYR 41 HB3 -0.35 0.03 0.14 -0.04 2.98 2.76 1pwkA10 TYR 41 HD2 -0.16 0.01 -0.00 -0.04 7.15 6.96 1pwkA10 TYR 41 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1pwkA10 ILE 42 H -0.04 0.25 -0.29 -0.55 8.25 7.63 1pwkA10 ILE 42 HA -0.34 0.15 0.58 -0.75 4.18 3.82 1pwkA10 ILE 42 HB 0.05 0.04 0.08 -0.04 1.89 2.02 1pwkA10 ILE 42 HG12 0.01 0.02 -0.19 -0.04 1.49 1.29 1pwkA10 ILE 42 HG13 0.03 0.01 0.06 -0.04 1.21 1.27 1pwkA10 ILE 42 HG23 0.24 -0.03 -0.11 -0.04 0.93 0.99 1pwkA10 ILE 42 HD13 0.11 -0.04 -0.12 -0.04 0.88 0.79 1pwkA10 LYS 43 H -0.02 0.24 -0.35 -0.55 8.42 7.74 1pwkA10 LYS 43 HA 0.13 -0.02 0.51 -0.75 4.32 4.19 1pwkA10 LYS 43 HB2 0.03 0.18 0.23 -0.04 1.87 2.28 1pwkA10 LYS 43 HB3 0.00 0.00 0.22 -0.04 1.79 1.97 1pwkA10 LYS 43 HG2 0.00 -0.10 -0.05 -0.04 1.46 1.27 1pwkA10 LYS 43 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 1pwkA10 LYS 43 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1pwkA10 LYS 43 HD3 -0.15 0.03 0.07 -0.04 1.68 1.58 1pwkA10 LYS 43 HE2 0.00 0.17 0.02 -0.04 2.99 3.14 1pwkA10 LYS 43 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.86 1pwkA10 LYS 44 H -0.06 0.22 -0.47 -0.55 8.42 7.56 1pwkA10 LYS 44 HA -0.00 0.05 0.51 -0.75 4.32 4.12 1pwkA10 LYS 44 HB2 -0.02 0.05 0.18 -0.04 1.87 2.04 1pwkA10 LYS 44 HB3 -0.06 0.07 0.19 -0.04 1.79 1.95 1pwkA10 LYS 44 HG2 -0.03 -0.01 -0.16 -0.04 1.46 1.22 1pwkA10 LYS 44 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.44 1pwkA10 LYS 44 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1pwkA10 LYS 44 HD3 0.05 0.02 -0.01 -0.04 1.68 1.69 1pwkA10 LYS 44 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1pwkA10 LYS 44 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 1pwkA10 GLU 45 H -0.26 0.15 -0.64 -0.55 8.60 7.31 1pwkA10 GLU 45 HA -0.27 0.09 0.43 -0.75 4.29 3.80 1pwkA10 GLU 45 HB2 -0.78 0.17 0.17 -0.04 2.09 1.60 1pwkA10 GLU 45 HB3 -0.70 -0.03 0.15 -0.04 1.99 1.37 1pwkA10 GLU 45 HG2 -0.63 -0.02 -0.01 -0.04 2.34 1.63 1pwkA10 GLU 45 HG3 -0.73 -0.03 -0.21 -0.04 2.34 1.32 1pwkA10 PHE 46 H -0.13 0.30 -0.41 -0.55 8.34 7.54 1pwkA10 PHE 46 HA -0.16 0.18 0.57 -0.75 4.62 4.46 1pwkA10 PHE 46 HB2 -0.41 0.11 0.10 -0.04 3.15 2.90 1pwkA10 PHE 46 HB3 -1.71 -0.06 -0.05 -0.04 3.06 1.20 1pwkA10 PHE 46 HD2 -0.31 0.09 -0.04 -0.04 7.28 6.98 1pwkA10 PHE 46 HE2 -0.19 -0.03 -0.08 -0.04 7.38 7.04 1pwkA10 PHE 46 HZ -0.16 -0.05 -0.62 -0.04 7.32 6.45 1pwkA10 ASP 47 H 0.19 0.35 -0.24 -0.55 8.40 8.16 1pwkA10 ASP 47 HA 0.49 0.24 0.47 -0.75 4.63 5.08 1pwkA10 ASP 47 HB2 0.10 -0.06 0.13 -0.04 2.71 2.85 1pwkA10 ASP 47 HB3 0.25 -0.22 0.24 -0.04 2.70 2.92 1pwkA10 LYS 48 H 0.07 0.38 -0.15 -0.55 8.42 8.17 1pwkA10 LYS 48 HA 0.06 0.14 0.66 -0.75 4.32 4.42 1pwkA10 LYS 48 HB2 0.00 0.25 0.11 -0.04 1.87 2.20 1pwkA10 LYS 48 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1pwkA10 LYS 48 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 1pwkA10 LYS 48 HG3 0.03 -0.06 0.05 -0.04 1.46 1.44 1pwkA10 LYS 48 HD2 0.01 0.04 0.04 -0.04 1.69 1.73 1pwkA10 LYS 48 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1pwkA10 LYS 48 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1pwkA10 LYS 48 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1pwkA10 LYS 49 H 0.12 0.04 -0.69 -0.55 8.42 7.33 1pwkA10 LYS 49 HA 0.06 0.20 0.76 -0.75 4.32 4.58 1pwkA10 LYS 49 HB2 -0.05 0.34 0.12 -0.04 1.87 2.23 1pwkA10 LYS 49 HB3 -0.02 -0.07 0.19 -0.04 1.79 1.85 1pwkA10 LYS 49 HG2 -0.06 -0.06 -0.02 -0.04 1.46 1.28 1pwkA10 LYS 49 HG3 -0.01 0.13 -0.19 -0.04 1.46 1.35 1pwkA10 LYS 49 HD2 -0.03 -0.29 -0.40 -0.04 1.69 0.93 1pwkA10 LYS 49 HD3 -0.14 0.07 0.09 -0.04 1.68 1.66 1pwkA10 LYS 49 HE2 -0.06 -0.04 -0.06 -0.04 2.99 2.80 1pwkA10 LYS 49 HE3 -0.02 0.03 -0.11 -0.04 2.99 2.85 1pwkA10 TYR 50 H 0.25 0.03 -0.30 -0.55 8.29 7.71 1pwkA10 TYR 50 HA 0.12 0.08 0.56 -0.75 4.56 4.57 1pwkA10 TYR 50 HB2 0.19 0.03 -0.21 -0.04 3.06 3.03 1pwkA10 TYR 50 HB3 0.49 0.31 0.06 -0.04 2.98 3.80 1pwkA10 TYR 50 HD2 0.09 0.01 0.07 -0.04 7.15 7.28 1pwkA10 TYR 50 HE2 0.14 -0.08 -0.01 -0.04 6.85 6.86 1pwkA10 ASN 51 H 0.33 0.12 -0.00 -0.55 8.53 8.43 1pwkA10 ASN 51 HA 0.05 0.05 0.38 -0.75 4.76 4.49 1pwkA10 ASN 51 HB2 -0.14 0.01 0.02 -0.04 2.88 2.74 1pwkA10 ASN 51 HB3 -0.04 0.21 0.49 -0.04 2.79 3.41 1pwkA10 ASN 51 HD21 -0.62 -0.10 -0.09 -0.04 7.03 6.18 1pwkA10 ASN 51 HD22 -0.33 0.02 -0.04 -0.04 7.74 7.35 1pwkA10 PRO 52 HA 0.01 -0.13 0.61 -0.51 4.44 4.42 1pwkA10 PRO 52 HB2 -0.03 0.01 0.02 -0.04 2.28 2.24 1pwkA10 PRO 52 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1pwkA10 PRO 52 HG2 -0.03 0.01 0.14 -0.04 2.03 2.11 1pwkA10 PRO 52 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1pwkA10 PRO 52 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 1pwkA10 PRO 52 HD3 0.04 0.22 0.24 -0.04 3.65 4.12 1pwkA10 THR 53 H -0.19 0.13 0.16 -0.55 8.28 7.83 1pwkA10 THR 53 HA -0.03 0.03 0.56 -0.75 4.39 4.19 1pwkA10 THR 53 HB -0.10 0.05 0.02 -0.04 4.32 4.24 1pwkA10 THR 53 HG23 -0.07 0.05 0.10 -0.04 1.22 1.25 1pwkA10 TRP 54 H 0.23 0.13 0.18 -0.55 7.97 7.95 1pwkA10 TRP 54 HA -0.02 0.22 0.78 -0.75 4.62 4.85 1pwkA10 TRP 54 HB2 0.03 0.02 0.06 -0.04 3.23 3.31 1pwkA10 TRP 54 HB3 -0.03 -0.15 -0.01 -0.04 3.23 3.00 1pwkA10 TRP 54 HD1 0.07 -0.12 -0.72 -0.04 7.22 6.42 1pwkA10 TRP 54 HE1 0.00 0.17 -0.04 -0.04 10.20 10.29 1pwkA10 TRP 54 HE3 -0.04 -0.17 -0.28 -0.04 7.59 7.06 1pwkA10 TRP 54 HZ2 -0.63 0.05 -0.09 -0.04 7.44 6.73 1pwkA10 TRP 54 HZ3 -0.01 -0.05 -0.19 -0.04 7.13 6.84 1pwkA10 TRP 54 HH2 -0.06 -0.05 -0.09 -0.04 7.19 6.95 1pwkA10 HIS 55 H 0.02 0.36 0.25 -0.55 8.41 8.49 1pwkA10 HIS 55 HA -0.11 0.24 0.93 -0.75 4.63 4.94 1pwkA10 HIS 55 HB2 -2.16 0.02 0.21 -0.04 3.26 1.29 1pwkA10 HIS 55 HB3 -0.36 -0.02 0.14 -0.04 3.20 2.91 1pwkA10 HIS 55 HD2 -0.08 -0.03 -0.02 -0.04 6.97 6.80 1pwkA10 HIS 55 HE1 -0.18 0.01 -0.09 -0.04 7.75 7.45 1pwkA10 CYS 56 H 0.10 0.15 -0.08 -0.55 8.50 8.12 1pwkA10 CYS 56 HA 0.15 0.14 0.77 -0.75 4.58 4.89 1pwkA10 CYS 56 HB2 0.07 0.15 0.09 -0.04 2.97 3.24 1pwkA10 CYS 56 HB3 0.11 -0.15 0.11 -0.04 2.97 2.99 1pwkA10 ILE 57 H 0.09 0.29 0.30 -0.55 8.25 8.38 1pwkA10 ILE 57 HA 0.11 0.17 0.95 -0.75 4.18 4.66 1pwkA10 ILE 57 HB 0.28 -0.04 0.02 -0.04 1.89 2.11 1pwkA10 ILE 57 HG12 0.16 0.09 -0.36 -0.04 1.49 1.33 1pwkA10 ILE 57 HG13 0.27 0.14 -0.27 -0.04 1.21 1.31 1pwkA10 ILE 57 HG23 0.21 0.03 0.07 -0.04 0.93 1.20 1pwkA10 ILE 57 HD13 0.25 -0.00 -0.07 -0.04 0.88 1.02 1pwkA10 VAL 58 H 0.14 0.22 0.25 -0.55 8.24 8.31 1pwkA10 VAL 58 HA 0.12 0.24 1.13 -0.75 4.13 4.87 1pwkA10 VAL 58 HB 0.08 -0.02 -0.10 -0.04 2.12 2.04 1pwkA10 VAL 58 HG13 0.06 0.00 0.08 -0.04 0.97 1.07 1pwkA10 VAL 58 HG23 0.09 -0.01 0.01 -0.04 0.95 1.01 1pwkA10 GLY 59 H 0.29 0.47 0.36 -0.55 8.43 9.01 1pwkA10 GLY 59 HA2 -0.01 0.17 0.58 -0.51 4.01 4.24 1pwkA10 GLY 59 HA3 -0.16 -0.03 0.40 -0.51 4.01 3.71 1pwkA10 ARG 60 H -0.02 0.19 0.08 -0.55 8.46 8.16 1pwkA10 ARG 60 HA 0.13 0.28 1.10 -0.75 4.34 5.10 1pwkA10 ARG 60 HB2 0.04 0.03 -0.02 -0.04 1.90 1.90 1pwkA10 ARG 60 HB3 0.02 -0.02 0.18 -0.04 1.80 1.93 1pwkA10 ARG 60 HG2 0.05 -0.01 0.05 -0.04 1.67 1.71 1pwkA10 ARG 60 HG3 0.05 0.19 0.07 -0.04 1.67 1.94 1pwkA10 ARG 60 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 1pwkA10 ARG 60 HD3 0.01 -0.03 0.03 -0.04 3.22 3.20 1pwkA10 SER 61 H 0.32 0.09 -0.14 -0.55 8.46 8.18 1pwkA10 SER 61 HA 0.37 -0.07 0.25 -0.75 4.49 4.28 1pwkA10 SER 61 HB2 0.06 -0.01 0.15 -0.04 3.95 4.12 1pwkA10 SER 61 HB3 0.06 -0.01 -0.08 -0.04 3.93 3.86 1pwkA10 GLY 62 H 0.47 -0.05 -0.38 -0.55 8.43 7.92 1pwkA10 GLY 62 HA2 0.09 0.27 0.54 -0.51 4.01 4.39 1pwkA10 GLY 62 HA3 0.02 -0.00 0.21 -0.51 4.01 3.73 1pwkA10 ASN 63 H 0.34 -0.03 -0.63 -0.55 8.53 7.67 1pwkA10 ASN 63 HA 0.13 -0.05 0.20 -0.75 4.76 4.28 1pwkA10 ASN 63 HB2 0.08 0.05 -0.15 -0.04 2.88 2.82 1pwkA10 ASN 63 HB3 0.08 0.28 0.10 -0.04 2.79 3.22 1pwkA10 ASN 63 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1pwkA10 ASN 63 HD22 0.03 0.06 0.00 -0.04 7.74 7.79 1pwkA10 PHE 64 H 0.19 0.06 -0.21 -0.55 8.34 7.82 1pwkA10 PHE 64 HA -0.01 0.19 0.74 -0.75 4.62 4.79 1pwkA10 PHE 64 HB2 0.02 0.04 -0.01 -0.04 3.15 3.16 1pwkA10 PHE 64 HB3 0.02 0.17 -0.27 -0.04 3.06 2.94 1pwkA10 PHE 64 HD2 0.06 -0.05 -0.23 -0.04 7.28 7.02 1pwkA10 PHE 64 HE2 0.05 -0.15 -0.24 -0.04 7.38 7.00 1pwkA10 PHE 64 HZ 0.01 0.18 -0.02 -0.04 7.32 7.45 1pwkA10 GLY 65 H -0.05 0.06 -0.05 -0.55 8.43 7.84 1pwkA10 GLY 65 HA2 -0.24 0.14 0.40 -0.51 4.01 3.81 1pwkA10 GLY 65 HA3 -0.17 0.12 0.26 -0.51 4.01 3.72 1pwkA10 SER 66 H -0.16 0.08 0.00 -0.55 8.46 7.84 1pwkA10 SER 66 HA -0.29 0.22 0.67 -0.75 4.49 4.33 1pwkA10 SER 66 HB2 -0.10 0.03 0.07 -0.04 3.95 3.90 1pwkA10 SER 66 HB3 -0.12 0.09 0.16 -0.04 3.93 4.01 1pwkA10 TYR 67 H -0.11 -0.10 -0.63 -0.55 8.29 6.91 1pwkA10 TYR 67 HA -0.06 0.25 0.73 -0.75 4.56 4.73 1pwkA10 TYR 67 HB2 -0.04 0.09 -0.19 -0.04 3.06 2.89 1pwkA10 TYR 67 HB3 -0.04 -0.06 -0.05 -0.04 2.98 2.79 1pwkA10 TYR 67 HD2 0.04 0.01 -0.30 -0.04 7.15 6.85 1pwkA10 TYR 67 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 1pwkA10 VAL 68 H -0.08 -0.07 -0.06 -0.55 8.24 7.48 1pwkA10 VAL 68 HA -0.35 0.20 0.39 -0.75 4.13 3.61 1pwkA10 VAL 68 HB -0.49 0.01 -0.06 -0.04 2.12 1.54 1pwkA10 VAL 68 HG13 0.02 0.03 0.01 -0.04 0.97 1.00 1pwkA10 VAL 68 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.87 1pwkA10 THR 69 H -0.34 -0.06 -0.69 -0.55 8.28 6.64 1pwkA10 THR 69 HA -0.42 0.08 0.30 -0.75 4.39 3.59 1pwkA10 THR 69 HB -0.19 0.03 -0.04 -0.04 4.32 4.08 1pwkA10 THR 69 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1pwkA10 HIS 70 H 0.04 0.19 -0.24 -0.55 8.41 7.85 1pwkA10 HIS 70 HA -0.10 0.03 0.23 -0.75 4.63 4.05 1pwkA10 HIS 70 HB2 -0.01 0.21 -0.23 -0.04 3.26 3.19 1pwkA10 HIS 70 HB3 -0.03 0.00 0.11 -0.04 3.20 3.24 1pwkA10 HIS 70 HD2 0.02 0.01 -0.05 -0.04 6.97 6.90 1pwkA10 HIS 70 HE1 0.14 -0.04 -0.06 -0.04 7.75 7.74 1pwkA10 GLU 71 H 0.04 -0.21 -0.99 -0.55 8.60 6.89 1pwkA10 GLU 71 HA 0.08 -0.08 0.18 -0.75 4.29 3.71 1pwkA10 GLU 71 HB2 0.03 0.34 0.47 -0.04 2.09 2.89 1pwkA10 GLU 71 HB3 0.03 -0.04 0.16 -0.04 1.99 2.10 1pwkA10 GLU 71 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.12 1pwkA10 GLU 71 HG3 0.01 -0.10 -0.72 -0.04 2.34 1.48 1pwkA10 THR 72 H 0.13 0.08 -0.04 -0.55 8.28 7.89 1pwkA10 THR 72 HA 0.10 0.13 0.33 -0.75 4.39 4.20 1pwkA10 THR 72 HB 0.44 -0.15 -0.06 -0.04 4.32 4.50 1pwkA10 THR 72 HG23 0.24 0.12 -0.30 -0.04 1.22 1.24 1pwkA10 LYS 73 H 0.15 -0.07 -0.52 -0.55 8.42 7.43 1pwkA10 LYS 73 HA -0.05 -0.03 0.26 -0.75 4.32 3.74 1pwkA10 LYS 73 HB2 0.23 0.31 0.51 -0.04 1.87 2.88 1pwkA10 LYS 73 HB3 0.11 -0.10 0.11 -0.04 1.79 1.87 1pwkA10 LYS 73 HG2 0.05 0.30 -0.48 -0.04 1.46 1.29 1pwkA10 LYS 73 HG3 0.05 -0.03 -0.03 -0.04 1.46 1.41 1pwkA10 LYS 73 HD2 0.01 -0.07 0.01 -0.04 1.69 1.60 1pwkA10 LYS 73 HD3 0.01 -0.13 -0.05 -0.04 1.68 1.47 1pwkA10 LYS 73 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1pwkA10 LYS 73 HE3 0.01 -0.10 0.01 -0.04 2.99 2.86 1pwkA10 HIS 74 H 0.17 0.25 -0.76 -0.55 8.41 7.52 1pwkA10 HIS 74 HA -0.21 0.26 0.79 -0.75 4.63 4.71 1pwkA10 HIS 74 HB2 -0.04 0.04 0.07 -0.04 3.26 3.29 1pwkA10 HIS 74 HB3 0.07 -0.12 0.03 -0.04 3.20 3.14 1pwkA10 HIS 74 HD2 0.02 -0.17 0.10 -0.04 6.97 6.88 1pwkA10 HIS 74 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 1pwkA10 PHE 75 H -0.33 0.27 0.12 -0.55 8.34 7.85 1pwkA10 PHE 75 HA 0.30 0.09 0.63 -0.75 4.62 4.88 1pwkA10 PHE 75 HB2 0.12 0.14 0.15 -0.04 3.15 3.51 1pwkA10 PHE 75 HB3 0.20 0.08 -0.06 -0.04 3.06 3.25 1pwkA10 PHE 75 HD2 0.01 0.01 -0.45 -0.04 7.28 6.81 1pwkA10 PHE 75 HE2 -0.05 -0.03 -0.16 -0.04 7.38 7.10 1pwkA10 PHE 75 HZ -0.06 0.04 -0.11 -0.04 7.32 7.15 1pwkA10 ILE 76 H 0.33 0.92 0.43 -0.55 8.25 9.39 1pwkA10 ILE 76 HA 0.21 0.21 1.05 -0.75 4.18 4.90 1pwkA10 ILE 76 HB 0.09 -0.10 -0.07 -0.04 1.89 1.77 1pwkA10 ILE 76 HG12 0.17 -0.04 -0.04 -0.04 1.49 1.53 1pwkA10 ILE 76 HG13 0.12 0.07 -0.13 -0.04 1.21 1.24 1pwkA10 ILE 76 HG23 0.02 0.04 -0.10 -0.04 0.93 0.84 1pwkA10 ILE 76 HD13 0.14 0.06 0.16 -0.04 0.88 1.20 1pwkA10 TYR 77 H 0.15 0.46 0.38 -0.55 8.29 8.72 1pwkA10 TYR 77 HA -0.37 0.23 0.84 -0.75 4.56 4.51 1pwkA10 TYR 77 HB2 -0.20 0.07 -0.13 -0.04 3.06 2.76 1pwkA10 TYR 77 HB3 -0.15 -0.07 0.05 -0.04 2.98 2.78 1pwkA10 TYR 77 HD2 -0.41 -0.04 -0.27 -0.04 7.15 6.40 1pwkA10 TYR 77 HE2 -1.04 0.01 -0.26 -0.04 6.85 5.52 1pwkA10 PHE 78 H -1.10 0.74 0.40 -0.55 8.34 7.83 1pwkA10 PHE 78 HA -0.09 -0.00 0.72 -0.75 4.62 4.49 1pwkA10 PHE 78 HB2 -0.02 0.16 -0.03 -0.04 3.15 3.22 1pwkA10 PHE 78 HB3 -0.03 -0.02 -0.04 -0.04 3.06 2.93 1pwkA10 PHE 78 HD2 -0.05 -0.02 -0.46 -0.04 7.28 6.71 1pwkA10 PHE 78 HE2 -0.03 -0.03 -0.23 -0.04 7.38 7.06 1pwkA10 PHE 78 HZ -0.01 0.05 -0.22 -0.04 7.32 7.11 1pwkA10 TYR 79 H 0.20 0.66 0.35 -0.55 8.29 8.94 1pwkA10 TYR 79 HA 0.12 0.20 1.03 -0.75 4.56 5.15 1pwkA10 TYR 79 HB2 0.13 0.04 0.24 -0.04 3.06 3.42 1pwkA10 TYR 79 HB3 0.11 -0.09 0.09 -0.04 2.98 3.05 1pwkA10 TYR 79 HD2 0.13 0.09 -0.01 -0.04 7.15 7.32 1pwkA10 TYR 79 HE2 0.15 -0.02 -0.06 -0.04 6.85 6.88 1pwkA10 LEU 80 H 0.26 0.78 0.14 -0.55 8.37 9.00 1pwkA10 LEU 80 HA 0.13 0.18 0.95 -0.75 4.35 4.85 1pwkA10 LEU 80 HB2 0.23 0.02 -0.13 -0.04 1.64 1.71 1pwkA10 LEU 80 HB3 0.17 -0.04 0.09 -0.04 1.64 1.82 1pwkA10 LEU 80 HG 0.08 0.05 0.00 -0.04 1.64 1.73 1pwkA10 LEU 80 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 1pwkA10 LEU 80 HD23 0.10 0.01 -0.05 -0.04 0.89 0.92 1pwkA10 GLY 81 H 0.12 -0.06 -0.04 -0.55 8.43 7.90 1pwkA10 GLY 81 HA2 0.06 -0.16 0.24 -0.51 4.01 3.64 1pwkA10 GLY 81 HA3 0.05 0.22 0.26 -0.51 4.01 4.03 1pwkA10 GLN 82 H 0.05 -0.01 -0.01 -0.55 8.47 7.96 1pwkA10 GLN 82 HA 0.02 0.01 0.30 -0.75 4.36 3.94 1pwkA10 GLN 82 HB2 0.05 0.33 0.42 -0.04 2.15 2.90 1pwkA10 GLN 82 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 1pwkA10 GLN 82 HG2 0.02 -0.04 -0.13 -0.04 2.40 2.21 1pwkA10 GLN 82 HG3 0.03 -0.14 -0.72 -0.04 2.39 1.53 1pwkA10 GLN 82 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1pwkA10 GLN 82 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1pwkA10 VAL 83 H 0.11 0.31 -1.00 -0.55 8.24 7.11 1pwkA10 VAL 83 HA 0.13 0.25 0.97 -0.75 4.13 4.73 1pwkA10 VAL 83 HB 0.13 -0.10 0.04 -0.04 2.12 2.15 1pwkA10 VAL 83 HG13 0.11 -0.04 0.11 -0.04 0.97 1.11 1pwkA10 VAL 83 HG23 0.08 0.08 0.02 -0.04 0.95 1.08 1pwkA10 ALA 84 H 0.21 0.78 0.19 -0.55 8.40 9.03 1pwkA10 ALA 84 HA 0.09 0.23 1.05 -0.75 4.34 4.95 1pwkA10 ALA 84 HB3 0.30 -0.02 -0.05 -0.04 1.41 1.60 1pwkA10 ILE 85 H -0.51 0.62 0.34 -0.55 8.25 8.14 1pwkA10 ILE 85 HA -0.25 0.34 1.30 -0.75 4.18 4.82 1pwkA10 ILE 85 HB -0.31 -0.03 0.06 -0.04 1.89 1.57 1pwkA10 ILE 85 HG12 0.00 0.10 0.11 -0.04 1.49 1.67 1pwkA10 ILE 85 HG13 0.04 -0.14 -0.22 -0.04 1.21 0.85 1pwkA10 ILE 85 HG23 -0.41 0.02 -0.18 -0.04 0.93 0.32 1pwkA10 ILE 85 HD13 0.16 0.01 -0.11 -0.04 0.88 0.90 1pwkA10 LEU 86 H -0.28 0.74 0.44 -0.55 8.37 8.72 1pwkA10 LEU 86 HA -0.48 0.18 1.11 -0.75 4.35 4.41 1pwkA10 LEU 86 HB2 -0.05 0.02 0.24 -0.04 1.64 1.80 1pwkA10 LEU 86 HB3 -0.32 -0.06 0.04 -0.04 1.64 1.26 1pwkA10 LEU 86 HG 0.09 -0.09 0.04 -0.04 1.64 1.64 1pwkA10 LEU 86 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 1pwkA10 LEU 86 HD23 -0.34 0.01 -0.08 -0.04 0.89 0.45 1pwkA10 LEU 87 H 0.10 0.58 0.35 -0.55 8.37 8.85 1pwkA10 LEU 87 HA 0.27 0.07 0.33 -0.75 4.35 4.26 1pwkA10 LEU 87 HB2 0.01 0.17 -0.10 -0.04 1.64 1.68 1pwkA10 LEU 87 HB3 0.00 -0.07 -0.11 -0.04 1.64 1.43 1pwkA10 LEU 87 HG 0.14 -0.09 -0.05 -0.04 1.64 1.60 1pwkA10 LEU 87 HD13 -0.51 0.02 -0.12 -0.04 0.93 0.27 1pwkA10 LEU 87 HD23 -0.09 -0.01 -0.38 -0.04 0.89 0.37 1pwkA10 PHE 88 H 0.28 0.06 0.02 -0.55 8.34 8.14 1pwkA10 PHE 88 HA 0.41 0.10 0.62 -0.75 4.62 5.00 1pwkA10 PHE 88 HB2 0.18 0.13 0.07 -0.04 3.15 3.50 1pwkA10 PHE 88 HB3 0.22 0.05 -0.02 -0.04 3.06 3.27 1pwkA10 PHE 88 HD2 0.00 -0.10 -0.25 -0.04 7.28 6.90 1pwkA10 PHE 88 HE2 -0.11 0.15 -0.01 -0.04 7.38 7.37 1pwkA10 PHE 88 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.19 1pwkA10 LYS 89 H 0.01 0.44 0.19 -0.55 8.42 8.52 1pwkA10 LYS 89 HA -0.32 0.25 1.17 -0.75 4.32 4.66 1pwkA10 LYS 89 HB2 -2.09 -0.11 -0.16 -0.04 1.87 -0.53 1pwkA10 LYS 89 HB3 -1.57 -0.00 0.13 -0.04 1.79 0.31 1pwkA10 LYS 89 HG2 -0.51 0.09 0.06 -0.04 1.46 1.06 1pwkA10 LYS 89 HG3 -1.11 0.06 -0.29 -0.04 1.46 0.08 1pwkA10 LYS 89 HD2 -0.49 -0.00 -0.13 -0.04 1.69 1.02 1pwkA10 LYS 89 HD3 -0.43 -0.01 -0.10 -0.04 1.68 1.10 1pwkA10 LYS 89 HE2 -0.78 0.14 -0.14 -0.04 2.99 2.16 1pwkA10 LYS 89 HE3 -1.16 -0.07 -0.04 -0.04 2.99 1.69 1pwkA10 SER 90 H -0.26 0.21 0.12 -0.55 8.46 7.98 1pwkA10 SER 90 HA -0.04 0.28 0.75 -0.75 4.49 4.73 1pwkA10 SER 90 HB2 -0.01 0.08 0.17 -0.04 3.95 4.15 1pwkA10 SER 90 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1pwkA10 GLY 91 H -0.26 0.00 -0.78 -0.55 8.43 6.85 1pwkA10 GLY 91 HA2 -0.10 0.13 0.40 -0.51 4.01 3.93 1pwkA10 GLY 91 HA3 -0.19 0.08 0.18 -0.51 4.01 3.56