============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 12 0.900 0.064 -6.330 12.931 -99.200 -91.000 TYR 31 0.840 -1.240 7.708 -3.462 -99.200 -91.000 PHE 41 1.000 4.696 -1.074 -11.604 -99.200 -91.000 PHE 55 1.000 -0.125 10.399 4.802 -99.200 -91.000 HIS 56 0.900 4.717 8.051 -1.217 -99.200 -91.000 PHE 60 1.000 6.152 8.385 6.623 -99.200 -91.000 TRP 71 1.040 -0.495 -6.169 8.197 -99.200 -91.000 TRP6 71 1.020 -0.668 -4.589 6.403 -99.200 -91.000 PHE 82 1.000 6.665 -1.428 -3.364 -99.200 -91.000 HIS 86 0.900 12.475 0.101 -13.635 -99.200 -91.000 HIS 87 0.900 13.769 -4.690 -17.884 -99.200 -91.000 HIS 88 0.900 10.177 3.695 -21.023 -99.200 -91.000 HIS 89 0.900 7.252 -3.228 -19.811 -99.200 -91.000 HIS 90 0.900 9.105 3.070 -27.585 -99.200 -91.000 HIS 91 0.900 9.421 -4.267 -30.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pqxA1 MET 1 HA -0.04 -0.17 0.19 -0.75 4.52 3.75 1pqxA1 MET 1 HB2 0.02 0.05 0.07 -0.04 2.15 2.26 1pqxA1 MET 1 HB3 0.05 0.01 0.16 -0.04 2.03 2.21 1pqxA1 MET 1 HG2 0.02 -0.08 0.05 -0.04 2.63 2.58 1pqxA1 MET 1 HG3 0.01 0.02 0.03 -0.04 2.56 2.58 1pqxA1 MET 1 HE3 0.02 0.01 -0.01 -0.04 2.10 2.09 1pqxA1 LYS 2 H -0.12 0.11 -0.06 -0.55 8.42 7.80 1pqxA1 LYS 2 HA -0.33 0.01 0.48 -0.75 4.32 3.72 1pqxA1 LYS 2 HB2 0.02 0.05 0.22 -0.04 1.87 2.12 1pqxA1 LYS 2 HB3 0.07 0.15 0.10 -0.04 1.79 2.07 1pqxA1 LYS 2 HG2 -0.02 -0.03 -0.31 -0.04 1.46 1.06 1pqxA1 LYS 2 HG3 -0.04 0.04 0.00 -0.04 1.46 1.43 1pqxA1 LYS 2 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1pqxA1 LYS 2 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 1pqxA1 LYS 2 HE2 0.03 0.15 0.04 -0.04 2.99 3.17 1pqxA1 LYS 2 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 1pqxA1 ILE 3 H -0.46 0.05 0.02 -0.55 8.25 7.31 1pqxA1 ILE 3 HA -0.23 -0.04 0.41 -0.75 4.18 3.57 1pqxA1 ILE 3 HB -0.13 0.25 0.01 -0.04 1.89 1.98 1pqxA1 ILE 3 HG12 -0.26 -0.03 -0.05 -0.04 1.49 1.11 1pqxA1 ILE 3 HG13 -0.69 -0.08 -0.17 -0.04 1.21 0.23 1pqxA1 ILE 3 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1pqxA1 ILE 3 HD13 0.04 0.01 -0.16 -0.04 0.88 0.73 1pqxA1 ILE 4 H -0.11 0.41 0.24 -0.55 8.25 8.24 1pqxA1 ILE 4 HA -0.06 0.24 0.83 -0.75 4.18 4.43 1pqxA1 ILE 4 HB -0.05 0.03 -0.14 -0.04 1.89 1.69 1pqxA1 ILE 4 HG12 -0.09 0.05 -0.03 -0.04 1.49 1.37 1pqxA1 ILE 4 HG13 -0.05 0.00 -0.37 -0.04 1.21 0.75 1pqxA1 ILE 4 HG23 -0.04 0.00 -0.02 -0.04 0.93 0.84 1pqxA1 ILE 4 HD13 -0.06 0.06 -0.34 -0.04 0.88 0.50 1pqxA1 SER 5 H -0.08 0.06 0.20 -0.55 8.46 8.09 1pqxA1 SER 5 HA -0.07 0.05 0.49 -0.75 4.49 4.20 1pqxA1 SER 5 HB2 -0.05 0.05 0.10 -0.04 3.95 4.00 1pqxA1 SER 5 HB3 -0.05 0.21 -0.10 -0.04 3.93 3.95 1pqxA1 ILE 6 H -0.08 0.12 0.15 -0.55 8.25 7.89 1pqxA1 ILE 6 HA -0.11 0.27 0.85 -0.75 4.18 4.43 1pqxA1 ILE 6 HB -0.11 0.00 0.01 -0.04 1.89 1.75 1pqxA1 ILE 6 HG12 -0.10 -0.03 0.00 -0.04 1.49 1.32 1pqxA1 ILE 6 HG13 -0.14 0.02 -0.02 -0.04 1.21 1.03 1pqxA1 ILE 6 HG23 -0.18 0.06 0.08 -0.04 0.93 0.86 1pqxA1 ILE 6 HD13 -0.14 -0.00 -0.16 -0.04 0.88 0.54 1pqxA1 SER 7 H -0.12 0.21 0.23 -0.55 8.46 8.24 1pqxA1 SER 7 HA -0.08 0.12 0.84 -0.75 4.49 4.61 1pqxA1 SER 7 HB2 -0.10 0.04 -0.17 -0.04 3.95 3.67 1pqxA1 SER 7 HB3 -0.10 -0.05 0.04 -0.04 3.93 3.77 1pqxA1 GLU 8 H -0.07 0.12 0.15 -0.55 8.60 8.25 1pqxA1 GLU 8 HA -0.10 0.09 0.58 -0.75 4.29 4.10 1pqxA1 GLU 8 HB2 -0.06 0.01 -0.00 -0.04 2.09 2.00 1pqxA1 GLU 8 HB3 -0.08 0.04 0.08 -0.04 1.99 2.00 1pqxA1 GLU 8 HG2 -0.06 -0.01 0.12 -0.04 2.34 2.35 1pqxA1 GLU 8 HG3 -0.06 0.03 0.03 -0.04 2.34 2.30 1pqxA1 THR 9 H -0.08 0.28 0.24 -0.55 8.28 8.18 1pqxA1 THR 9 HA -0.03 0.13 0.70 -0.75 4.39 4.44 1pqxA1 THR 9 HB -0.03 0.05 -0.05 -0.04 4.32 4.25 1pqxA1 THR 9 HG23 -0.01 0.10 0.04 -0.04 1.22 1.31 1pqxA1 PRO 10 HA -0.00 0.05 0.38 -0.51 4.44 4.36 1pqxA1 PRO 10 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1pqxA1 PRO 10 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 1pqxA1 PRO 10 HG2 0.01 0.00 0.11 -0.04 2.03 2.11 1pqxA1 PRO 10 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 1pqxA1 PRO 10 HD2 -0.01 0.12 0.26 -0.04 3.68 4.00 1pqxA1 PRO 10 HD3 -0.02 0.15 0.16 -0.04 3.65 3.90 1pqxA1 ASN 11 H 0.03 0.02 -0.25 -0.55 8.53 7.78 1pqxA1 ASN 11 HA 0.07 0.19 0.72 -0.75 4.76 5.00 1pqxA1 ASN 11 HB2 0.05 0.03 0.06 -0.04 2.88 2.98 1pqxA1 ASN 11 HB3 0.09 -0.02 0.02 -0.04 2.79 2.84 1pqxA1 ASN 11 HD21 0.05 0.04 0.02 -0.04 7.03 7.11 1pqxA1 ASN 11 HD22 0.05 0.05 0.04 -0.04 7.74 7.83 1pqxA1 HIS 12 H 0.18 0.09 0.15 -0.55 8.41 8.29 1pqxA1 HIS 12 HA 0.17 0.22 0.67 -0.75 4.63 4.94 1pqxA1 HIS 12 HB2 0.10 0.08 -0.17 -0.04 3.26 3.23 1pqxA1 HIS 12 HB3 0.13 0.01 0.03 -0.04 3.20 3.33 1pqxA1 HIS 12 HD2 0.37 -0.01 -0.02 -0.04 6.97 7.27 1pqxA1 HIS 12 HE1 0.16 -0.03 0.02 -0.04 7.75 7.86 1pqxA1 ASN 13 H 0.19 0.02 0.08 -0.55 8.53 8.28 1pqxA1 ASN 13 HA 0.04 0.20 0.59 -0.75 4.76 4.84 1pqxA1 ASN 13 HB2 0.05 -0.01 0.08 -0.04 2.88 2.95 1pqxA1 ASN 13 HB3 0.09 -0.02 0.09 -0.04 2.79 2.91 1pqxA1 ASN 13 HD21 -0.03 -0.14 0.03 -0.04 7.03 6.86 1pqxA1 ASN 13 HD22 -0.03 0.29 0.22 -0.04 7.74 8.19 1pqxA1 THR 14 H 0.26 0.05 -0.12 -0.55 8.28 7.92 1pqxA1 THR 14 HA 0.51 0.40 0.84 -0.75 4.39 5.38 1pqxA1 THR 14 HB 0.18 -0.03 -0.25 -0.04 4.32 4.18 1pqxA1 THR 14 HG23 0.12 -0.03 -0.11 -0.04 1.22 1.16 1pqxA1 MET 15 H 0.20 0.44 0.21 -0.55 8.47 8.77 1pqxA1 MET 15 HA 0.00 0.21 0.92 -0.75 4.52 4.90 1pqxA1 MET 15 HB2 -0.20 0.02 0.09 -0.04 2.15 2.02 1pqxA1 MET 15 HB3 -0.17 0.03 -0.03 -0.04 2.03 1.81 1pqxA1 MET 15 HG2 -0.84 0.02 0.03 -0.04 2.63 1.81 1pqxA1 MET 15 HG3 -0.33 -0.03 -0.02 -0.04 2.56 2.14 1pqxA1 MET 15 HE3 -1.22 -0.00 -0.05 -0.04 2.10 0.79 1pqxA1 LYS 16 H -0.07 0.19 0.18 -0.55 8.42 8.18 1pqxA1 LYS 16 HA 0.05 0.25 0.86 -0.75 4.32 4.73 1pqxA1 LYS 16 HB2 -0.16 0.01 -0.07 -0.04 1.87 1.61 1pqxA1 LYS 16 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 1pqxA1 LYS 16 HG2 -0.11 -0.08 0.16 -0.04 1.46 1.38 1pqxA1 LYS 16 HG3 -0.14 0.03 -0.25 -0.04 1.46 1.06 1pqxA1 LYS 16 HD2 -0.17 0.02 -0.04 -0.04 1.69 1.47 1pqxA1 LYS 16 HD3 -0.17 0.01 -0.07 -0.04 1.68 1.41 1pqxA1 LYS 16 HE2 -0.40 0.01 -0.08 -0.04 2.99 2.48 1pqxA1 LYS 16 HE3 -0.60 0.01 -0.13 -0.04 2.99 2.23 1pqxA1 ILE 17 H 0.04 0.72 0.41 -0.55 8.25 8.87 1pqxA1 ILE 17 HA -0.09 0.13 0.87 -0.75 4.18 4.33 1pqxA1 ILE 17 HB -0.07 -0.08 0.21 -0.04 1.89 1.91 1pqxA1 ILE 17 HG12 -0.10 0.00 -0.07 -0.04 1.49 1.28 1pqxA1 ILE 17 HG13 -0.04 0.10 0.00 -0.04 1.21 1.23 1pqxA1 ILE 17 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 1pqxA1 ILE 17 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 1pqxA1 THR 18 H -0.08 0.37 0.32 -0.55 8.28 8.34 1pqxA1 THR 18 HA 0.00 0.14 0.78 -0.75 4.39 4.55 1pqxA1 THR 18 HB -0.06 -0.18 0.29 -0.04 4.32 4.33 1pqxA1 THR 18 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1pqxA1 LEU 19 H 0.00 0.41 0.36 -0.55 8.37 8.59 1pqxA1 LEU 19 HA -0.08 0.04 0.84 -0.75 4.35 4.40 1pqxA1 LEU 19 HB2 0.00 0.08 0.09 -0.04 1.64 1.78 1pqxA1 LEU 19 HB3 -0.02 -0.05 0.13 -0.04 1.64 1.66 1pqxA1 LEU 19 HG -0.02 0.18 -0.03 -0.04 1.64 1.73 1pqxA1 LEU 19 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.71 1pqxA1 LEU 19 HD23 -0.11 -0.01 -0.26 -0.04 0.89 0.46 1pqxA1 SER 20 H -0.03 0.17 0.17 -0.55 8.46 8.22 1pqxA1 SER 20 HA -0.02 0.09 0.41 -0.75 4.49 4.22 1pqxA1 SER 20 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 1pqxA1 SER 20 HB3 -0.02 0.09 0.12 -0.04 3.93 4.08 1pqxA1 GLU 21 H -0.00 -0.14 -0.67 -0.55 8.60 7.24 1pqxA1 GLU 21 HA 0.00 0.14 0.67 -0.75 4.29 4.36 1pqxA1 GLU 21 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 1pqxA1 GLU 21 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1pqxA1 GLU 21 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.13 1pqxA1 GLU 21 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1pqxA1 SER 22 H 0.01 0.20 0.18 -0.55 8.46 8.30 1pqxA1 SER 22 HA 0.02 0.14 0.66 -0.75 4.49 4.56 1pqxA1 SER 22 HB2 0.01 -0.10 0.11 -0.04 3.95 3.93 1pqxA1 SER 22 HB3 0.01 0.15 -0.19 -0.04 3.93 3.85 1pqxA1 ARG 23 H 0.02 0.10 0.11 -0.55 8.46 8.13 1pqxA1 ARG 23 HA 0.02 0.04 0.29 -0.75 4.34 3.94 1pqxA1 ARG 23 HB2 0.01 0.15 -0.12 -0.04 1.90 1.89 1pqxA1 ARG 23 HB3 0.01 -0.11 0.20 -0.04 1.80 1.86 1pqxA1 ARG 23 HG2 0.01 -0.08 -0.05 -0.04 1.67 1.51 1pqxA1 ARG 23 HG3 0.01 0.04 -0.06 -0.04 1.67 1.62 1pqxA1 ARG 23 HD2 0.01 0.00 0.05 -0.04 3.22 3.25 1pqxA1 ARG 23 HD3 0.01 0.00 0.07 -0.04 3.22 3.26 1pqxA1 GLU 24 H 0.01 0.06 0.14 -0.55 8.60 8.26 1pqxA1 GLU 24 HA 0.01 -0.00 0.39 -0.75 4.29 3.92 1pqxA1 GLU 24 HB2 0.00 0.05 -0.05 -0.04 2.09 2.06 1pqxA1 GLU 24 HB3 0.00 0.12 0.12 -0.04 1.99 2.19 1pqxA1 GLU 24 HG2 0.00 -0.00 0.10 -0.04 2.34 2.40 1pqxA1 GLU 24 HG3 0.00 -0.06 0.05 -0.04 2.34 2.30 1pqxA1 GLY 25 H 0.00 0.06 0.11 -0.55 8.43 8.05 1pqxA1 GLY 25 HA2 -0.00 -0.07 0.11 -0.51 4.01 3.53 1pqxA1 GLY 25 HA3 -0.01 0.11 0.70 -0.51 4.01 4.30 1pqxA1 MET 26 H -0.01 0.25 -0.03 -0.55 8.47 8.13 1pqxA1 MET 26 HA -0.02 0.13 0.65 -0.75 4.52 4.52 1pqxA1 MET 26 HB2 0.03 0.10 0.22 -0.04 2.15 2.46 1pqxA1 MET 26 HB3 -0.02 -0.03 0.18 -0.04 2.03 2.12 1pqxA1 MET 26 HG2 0.01 0.02 -0.00 -0.04 2.63 2.62 1pqxA1 MET 26 HG3 0.01 -0.08 -0.08 -0.04 2.56 2.37 1pqxA1 MET 26 HE3 0.06 0.00 0.02 -0.04 2.10 2.14 1pqxA1 THR 27 H -0.14 0.03 0.11 -0.55 8.28 7.72 1pqxA1 THR 27 HA -0.14 0.13 0.46 -0.75 4.39 4.08 1pqxA1 THR 27 HB -0.32 -0.02 -0.02 -0.04 4.32 3.92 1pqxA1 THR 27 HG23 -0.12 0.01 -0.00 -0.04 1.22 1.06 1pqxA1 SER 28 H -0.13 0.16 -0.01 -0.55 8.46 7.93 1pqxA1 SER 28 HA -0.16 0.12 0.16 -0.75 4.49 3.86 1pqxA1 SER 28 HB2 -0.08 0.00 0.10 -0.04 3.95 3.93 1pqxA1 SER 28 HB3 -0.10 0.03 -0.15 -0.04 3.93 3.67 1pqxA1 ASP 29 H -0.16 0.27 0.21 -0.55 8.40 8.17 1pqxA1 ASP 29 HA -0.02 0.10 0.60 -0.75 4.63 4.55 1pqxA1 ASP 29 HB2 0.11 -0.09 -0.18 -0.04 2.71 2.51 1pqxA1 ASP 29 HB3 0.08 0.06 -0.03 -0.04 2.70 2.76 1pqxA1 THR 30 H -0.06 0.20 0.19 -0.55 8.28 8.06 1pqxA1 THR 30 HA -0.20 0.11 1.01 -0.75 4.39 4.56 1pqxA1 THR 30 HB 0.01 -0.01 0.11 -0.04 4.32 4.40 1pqxA1 THR 30 HG23 0.04 0.01 -0.00 -0.04 1.22 1.22 1pqxA1 TYR 31 H -0.18 0.63 0.22 -0.55 8.29 8.41 1pqxA1 TYR 31 HA 0.05 0.18 0.92 -0.75 4.56 4.95 1pqxA1 TYR 31 HB2 0.07 -0.00 0.12 -0.04 3.06 3.21 1pqxA1 TYR 31 HB3 0.05 -0.06 -0.06 -0.04 2.98 2.87 1pqxA1 TYR 31 HD2 0.07 0.10 -0.26 -0.04 7.15 7.01 1pqxA1 TYR 31 HE2 0.11 0.04 -0.19 -0.04 6.85 6.77 1pqxA1 THR 32 H 0.13 0.21 0.13 -0.55 8.28 8.20 1pqxA1 THR 32 HA 0.09 0.23 0.97 -0.75 4.39 4.92 1pqxA1 THR 32 HB 0.05 0.01 0.03 -0.04 4.32 4.37 1pqxA1 THR 32 HG23 0.05 0.00 -0.06 -0.04 1.22 1.18 1pqxA1 LYS 33 H 0.10 -0.05 0.10 -0.55 8.42 8.02 1pqxA1 LYS 33 HA 0.04 0.18 0.57 -0.75 4.32 4.36 1pqxA1 LYS 33 HB2 0.03 0.00 0.22 -0.04 1.87 2.08 1pqxA1 LYS 33 HB3 0.03 0.09 -0.03 -0.04 1.79 1.84 1pqxA1 LYS 33 HG2 0.05 -0.11 -0.11 -0.04 1.46 1.25 1pqxA1 LYS 33 HG3 0.06 0.19 0.00 -0.04 1.46 1.67 1pqxA1 LYS 33 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 1pqxA1 LYS 33 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 1pqxA1 LYS 33 HE2 0.03 -0.04 0.00 -0.04 2.99 2.94 1pqxA1 LYS 33 HE3 0.04 0.08 0.04 -0.04 2.99 3.11 1pqxA1 VAL 34 H 0.07 0.00 -0.07 -0.55 8.24 7.70 1pqxA1 VAL 34 HA -0.01 -0.04 0.22 -0.75 4.13 3.54 1pqxA1 VAL 34 HB -0.00 0.22 -0.13 -0.04 2.12 2.18 1pqxA1 VAL 34 HG13 -0.04 -0.00 0.05 -0.04 0.97 0.94 1pqxA1 VAL 34 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 1pqxA1 ASP 35 H -0.06 0.03 0.05 -0.55 8.40 7.87 1pqxA1 ASP 35 HA -0.05 -0.13 0.43 -0.75 4.63 4.12 1pqxA1 ASP 35 HB2 -0.01 -0.00 -0.11 -0.04 2.71 2.54 1pqxA1 ASP 35 HB3 0.01 0.28 0.21 -0.04 2.70 3.16 1pqxA1 ASP 36 H -0.07 -0.22 0.19 -0.55 8.40 7.76 1pqxA1 ASP 36 HA 0.03 0.14 0.29 -0.75 4.63 4.33 1pqxA1 ASP 36 HB2 0.04 -0.10 -0.61 -0.04 2.71 2.00 1pqxA1 ASP 36 HB3 0.19 -0.03 0.01 -0.04 2.70 2.82 1pqxA1 SER 37 H -0.06 -0.14 0.20 -0.55 8.46 7.91 1pqxA1 SER 37 HA -0.06 0.05 0.33 -0.75 4.49 4.05 1pqxA1 SER 37 HB2 -0.03 -0.00 0.14 -0.04 3.95 4.01 1pqxA1 SER 37 HB3 -0.02 -0.04 -0.35 -0.04 3.93 3.49 1pqxA1 GLN 38 H -0.19 -0.19 -0.30 -0.55 8.47 7.25 1pqxA1 GLN 38 HA -0.16 0.20 0.48 -0.75 4.36 4.13 1pqxA1 GLN 38 HB2 -0.36 -0.00 -0.20 -0.04 2.15 1.55 1pqxA1 GLN 38 HB3 -0.50 0.05 -0.03 -0.04 2.02 1.50 1pqxA1 GLN 38 HG2 -1.90 0.06 -0.24 -0.04 2.40 0.28 1pqxA1 GLN 38 HG3 -0.45 0.07 -0.42 -0.04 2.39 1.55 1pqxA1 GLN 38 HE21 -0.43 0.10 -0.25 -0.04 6.97 6.35 1pqxA1 GLN 38 HE22 -0.15 -0.27 -0.19 -0.04 7.69 7.04 1pqxA1 PRO 39 HA -0.23 0.14 0.48 -0.51 4.44 4.33 1pqxA1 PRO 39 HB2 -0.03 -0.12 0.03 -0.04 2.28 2.12 1pqxA1 PRO 39 HB3 -0.02 0.14 0.10 -0.04 2.02 2.19 1pqxA1 PRO 39 HG2 0.07 0.05 0.05 -0.04 2.03 2.17 1pqxA1 PRO 39 HG3 0.04 0.13 0.06 -0.04 2.03 2.22 1pqxA1 PRO 39 HD2 -0.09 0.05 0.13 -0.04 3.68 3.72 1pqxA1 PRO 39 HD3 -0.06 0.20 0.18 -0.04 3.65 3.92 1pqxA1 ALA 40 H -0.46 0.26 0.19 -0.55 8.40 7.85 1pqxA1 ALA 40 HA -0.21 0.05 0.35 -0.75 4.34 3.77 1pqxA1 ALA 40 HB3 -0.36 0.05 0.10 -0.04 1.41 1.15 1pqxA1 PHE 41 H -1.11 0.09 -0.37 -0.55 8.34 6.39 1pqxA1 PHE 41 HA -0.08 0.12 0.35 -0.75 4.62 4.24 1pqxA1 PHE 41 HB2 -0.22 -0.02 -0.07 -0.04 3.15 2.80 1pqxA1 PHE 41 HB3 -0.20 0.12 0.09 -0.04 3.06 3.03 1pqxA1 PHE 41 HD2 -0.09 0.00 -0.01 -0.04 7.28 7.14 1pqxA1 PHE 41 HE2 -0.04 0.02 0.03 -0.04 7.38 7.35 1pqxA1 PHE 41 HZ 0.00 0.02 0.05 -0.04 7.32 7.36 1pqxA1 ILE 42 H -0.07 0.53 -0.36 -0.55 8.25 7.79 1pqxA1 ILE 42 HA -0.01 0.08 0.48 -0.75 4.18 3.99 1pqxA1 ILE 42 HB -0.09 0.19 0.06 -0.04 1.89 2.02 1pqxA1 ILE 42 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.33 1pqxA1 ILE 42 HG13 0.09 -0.00 -0.01 -0.04 1.21 1.24 1pqxA1 ILE 42 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 1pqxA1 ILE 42 HD13 0.16 -0.00 -0.03 -0.04 0.88 0.97 1pqxA1 ASN 43 H -0.08 0.38 -0.30 -0.55 8.53 7.99 1pqxA1 ASN 43 HA -0.04 -0.04 0.33 -0.75 4.76 4.26 1pqxA1 ASN 43 HB2 -0.06 0.28 0.15 -0.04 2.88 3.21 1pqxA1 ASN 43 HB3 -0.04 -0.01 0.01 -0.04 2.79 2.71 1pqxA1 ASN 43 HD21 -0.10 -0.07 -0.02 -0.04 7.03 6.79 1pqxA1 ASN 43 HD22 -0.07 0.07 0.01 -0.04 7.74 7.72 1pqxA1 ASP 44 H -0.01 0.32 -0.42 -0.55 8.40 7.74 1pqxA1 ASP 44 HA 0.01 0.04 0.30 -0.75 4.63 4.22 1pqxA1 ASP 44 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1pqxA1 ASP 44 HB3 0.02 0.09 0.04 -0.04 2.70 2.81 1pqxA1 ILE 45 H 0.02 0.22 -0.23 -0.55 8.25 7.71 1pqxA1 ILE 45 HA 0.06 0.04 0.30 -0.75 4.18 3.82 1pqxA1 ILE 45 HB 0.07 0.15 0.13 -0.04 1.89 2.20 1pqxA1 ILE 45 HG12 0.08 -0.01 -0.01 -0.04 1.49 1.51 1pqxA1 ILE 45 HG13 0.02 0.10 0.10 -0.04 1.21 1.39 1pqxA1 ILE 45 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.86 1pqxA1 ILE 45 HD13 0.11 -0.02 -0.01 -0.04 0.88 0.92 1pqxA1 LEU 46 H 0.04 0.40 -0.27 -0.55 8.37 8.00 1pqxA1 LEU 46 HA 0.06 0.04 0.27 -0.75 4.35 3.97 1pqxA1 LEU 46 HB2 0.03 0.09 0.03 -0.04 1.64 1.74 1pqxA1 LEU 46 HB3 0.05 -0.02 -0.11 -0.04 1.64 1.51 1pqxA1 LEU 46 HG 0.08 0.13 -0.03 -0.04 1.64 1.77 1pqxA1 LEU 46 HD13 0.07 -0.09 -0.13 -0.04 0.93 0.74 1pqxA1 LEU 46 HD23 0.14 0.02 -0.14 -0.04 0.89 0.87 1pqxA1 LYS 47 H 0.02 0.45 -0.30 -0.55 8.42 8.03 1pqxA1 LYS 47 HA 0.01 0.04 0.49 -0.75 4.32 4.11 1pqxA1 LYS 47 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 1pqxA1 LYS 47 HB3 0.01 -0.09 0.06 -0.04 1.79 1.72 1pqxA1 LYS 47 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.36 1pqxA1 LYS 47 HG3 0.00 0.04 -0.05 -0.04 1.46 1.41 1pqxA1 LYS 47 HD2 -0.01 -0.04 -0.14 -0.04 1.69 1.47 1pqxA1 LYS 47 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1pqxA1 LYS 47 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1pqxA1 LYS 47 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.85 1pqxA1 VAL 48 H 0.03 0.29 -0.50 -0.55 8.24 7.51 1pqxA1 VAL 48 HA 0.01 -0.07 0.55 -0.75 4.13 3.87 1pqxA1 VAL 48 HB 0.04 0.16 0.20 -0.04 2.12 2.48 1pqxA1 VAL 48 HG13 0.03 -0.04 -0.10 -0.04 0.97 0.82 1pqxA1 VAL 48 HG23 0.03 -0.06 -0.20 -0.04 0.95 0.68 1pqxA1 GLU 49 H 0.00 0.10 0.21 -0.55 8.60 8.37 1pqxA1 GLU 49 HA -0.01 0.06 0.38 -0.75 4.29 3.96 1pqxA1 GLU 49 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1pqxA1 GLU 49 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 1pqxA1 GLU 49 HG2 -0.00 0.11 0.13 -0.04 2.34 2.54 1pqxA1 GLU 49 HG3 -0.00 -0.02 0.18 -0.04 2.34 2.46 1pqxA1 GLY 50 H -0.03 0.20 0.17 -0.55 8.43 8.23 1pqxA1 GLY 50 HA2 -0.09 -0.09 0.41 -0.51 4.01 3.73 1pqxA1 GLY 50 HA3 -0.09 0.17 0.87 -0.51 4.01 4.45 1pqxA1 VAL 51 H -0.03 0.53 -0.11 -0.55 8.24 8.09 1pqxA1 VAL 51 HA -0.07 -0.02 0.67 -0.75 4.13 3.96 1pqxA1 VAL 51 HB 0.02 0.33 0.13 -0.04 2.12 2.56 1pqxA1 VAL 51 HG13 0.07 -0.03 -0.18 -0.04 0.97 0.79 1pqxA1 VAL 51 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.92 1pqxA1 LYS 52 H 0.00 0.54 0.47 -0.55 8.42 8.88 1pqxA1 LYS 52 HA -0.00 0.14 0.82 -0.75 4.32 4.53 1pqxA1 LYS 52 HB2 -0.03 -0.06 -0.31 -0.04 1.87 1.44 1pqxA1 LYS 52 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.68 1pqxA1 LYS 52 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 1pqxA1 LYS 52 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1pqxA1 LYS 52 HD2 0.00 0.07 -0.08 -0.04 1.69 1.64 1pqxA1 LYS 52 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.52 1pqxA1 LYS 52 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1pqxA1 LYS 52 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1pqxA1 SER 53 H 0.07 0.42 0.35 -0.55 8.46 8.74 1pqxA1 SER 53 HA 0.09 0.15 0.53 -0.75 4.49 4.50 1pqxA1 SER 53 HB2 0.08 -0.03 0.15 -0.04 3.95 4.10 1pqxA1 SER 53 HB3 0.05 0.18 0.13 -0.04 3.93 4.25 1pqxA1 ILE 54 H 0.13 0.55 0.35 -0.55 8.25 8.73 1pqxA1 ILE 54 HA 0.16 0.24 1.01 -0.75 4.18 4.84 1pqxA1 ILE 54 HB 0.31 -0.02 0.09 -0.04 1.89 2.23 1pqxA1 ILE 54 HG12 0.19 0.02 -0.01 -0.04 1.49 1.65 1pqxA1 ILE 54 HG13 0.17 -0.02 -0.56 -0.04 1.21 0.76 1pqxA1 ILE 54 HG23 0.20 -0.02 -0.14 -0.04 0.93 0.93 1pqxA1 ILE 54 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.92 1pqxA1 PHE 55 H 0.15 0.45 0.20 -0.55 8.34 8.59 1pqxA1 PHE 55 HA -0.17 0.09 0.96 -0.75 4.62 4.75 1pqxA1 PHE 55 HB2 -0.02 0.03 -0.09 -0.04 3.15 3.04 1pqxA1 PHE 55 HB3 0.03 0.01 0.15 -0.04 3.06 3.21 1pqxA1 PHE 55 HD2 -0.00 -0.04 -0.09 -0.04 7.28 7.11 1pqxA1 PHE 55 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 1pqxA1 PHE 55 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.13 1pqxA1 HIS 56 H -0.38 0.76 0.32 -0.55 8.41 8.56 1pqxA1 HIS 56 HA -0.42 0.13 0.92 -0.75 4.63 4.51 1pqxA1 HIS 56 HB2 -0.10 -0.03 0.07 -0.04 3.26 3.15 1pqxA1 HIS 56 HB3 -0.21 -0.31 0.10 -0.04 3.20 2.73 1pqxA1 HIS 56 HD2 0.22 -0.05 -0.08 -0.04 6.97 7.02 1pqxA1 HIS 56 HE1 -0.07 -0.03 -0.05 -0.04 7.75 7.56 1pqxA1 VAL 57 H -0.61 0.60 0.37 -0.55 8.24 8.04 1pqxA1 VAL 57 HA -0.30 0.06 0.61 -0.75 4.13 3.75 1pqxA1 VAL 57 HB -1.27 0.04 -0.45 -0.04 2.12 0.40 1pqxA1 VAL 57 HG13 -0.74 -0.01 -0.22 -0.04 0.97 -0.04 1pqxA1 VAL 57 HG23 -0.04 -0.04 0.05 -0.04 0.95 0.88 1pqxA1 MET 58 H -0.18 0.12 0.11 -0.55 8.47 7.97 1pqxA1 MET 58 HA -0.07 0.12 0.34 -0.75 4.52 4.16 1pqxA1 MET 58 HB2 -0.03 -0.01 -0.11 -0.04 2.15 1.96 1pqxA1 MET 58 HB3 -0.09 0.02 0.07 -0.04 2.03 2.00 1pqxA1 MET 58 HG2 0.05 0.08 0.03 -0.04 2.63 2.75 1pqxA1 MET 58 HG3 0.06 0.07 0.02 -0.04 2.56 2.67 1pqxA1 MET 58 HE3 0.17 0.01 -0.04 -0.04 2.10 2.19 1pqxA1 ASP 59 H 0.07 0.12 0.11 -0.55 8.40 8.15 1pqxA1 ASP 59 HA 0.00 0.08 0.81 -0.75 4.63 4.77 1pqxA1 ASP 59 HB2 0.04 0.08 0.05 -0.04 2.71 2.84 1pqxA1 ASP 59 HB3 0.03 0.07 -0.13 -0.04 2.70 2.64 1pqxA1 PHE 60 H -0.41 0.66 -0.19 -0.55 8.34 7.85 1pqxA1 PHE 60 HA -0.12 0.18 0.70 -0.75 4.62 4.63 1pqxA1 PHE 60 HB2 -0.09 -0.00 0.06 -0.04 3.15 3.08 1pqxA1 PHE 60 HB3 -0.06 0.03 -0.21 -0.04 3.06 2.77 1pqxA1 PHE 60 HD2 -0.06 -0.09 -0.31 -0.04 7.28 6.78 1pqxA1 PHE 60 HE2 0.02 -0.03 -0.16 -0.04 7.38 7.17 1pqxA1 PHE 60 HZ 0.07 -0.01 -0.15 -0.04 7.32 7.19 1pqxA1 ILE 61 H 0.10 0.36 0.32 -0.55 8.25 8.48 1pqxA1 ILE 61 HA -0.34 0.26 1.02 -0.75 4.18 4.37 1pqxA1 ILE 61 HB -0.10 -0.05 0.08 -0.04 1.89 1.78 1pqxA1 ILE 61 HG12 -1.51 0.05 -0.09 -0.04 1.49 -0.11 1pqxA1 ILE 61 HG13 -0.50 -0.07 -0.53 -0.04 1.21 0.07 1pqxA1 ILE 61 HG23 -0.07 0.00 -0.23 -0.04 0.93 0.59 1pqxA1 ILE 61 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.61 1pqxA1 SER 62 H 0.03 0.69 0.28 -0.55 8.46 8.91 1pqxA1 SER 62 HA 0.15 0.24 0.86 -0.75 4.49 4.99 1pqxA1 SER 62 HB2 0.42 0.02 0.17 -0.04 3.95 4.52 1pqxA1 SER 62 HB3 0.24 0.00 -0.13 -0.04 3.93 4.00 1pqxA1 VAL 63 H 0.14 0.60 0.28 -0.55 8.24 8.71 1pqxA1 VAL 63 HA 0.20 0.16 1.02 -0.75 4.13 4.76 1pqxA1 VAL 63 HB 0.23 -0.02 0.18 -0.04 2.12 2.47 1pqxA1 VAL 63 HG13 0.36 0.02 -0.10 -0.04 0.97 1.20 1pqxA1 VAL 63 HG23 0.15 -0.01 -0.12 -0.04 0.95 0.93 1pqxA1 ASP 64 H 0.19 0.50 0.33 -0.55 8.40 8.87 1pqxA1 ASP 64 HA 0.25 0.24 1.10 -0.75 4.63 5.47 1pqxA1 ASP 64 HB2 0.08 -0.07 0.04 -0.04 2.71 2.72 1pqxA1 ASP 64 HB3 0.09 0.03 -0.01 -0.04 2.70 2.77 1pqxA1 LYS 65 H -0.02 0.82 0.39 -0.55 8.42 9.05 1pqxA1 LYS 65 HA -0.13 -0.02 1.09 -0.75 4.32 4.50 1pqxA1 LYS 65 HB2 -0.48 0.08 0.18 -0.04 1.87 1.62 1pqxA1 LYS 65 HB3 -0.76 -0.05 -0.07 -0.04 1.79 0.86 1pqxA1 LYS 65 HG2 -0.82 0.09 -0.00 -0.04 1.46 0.68 1pqxA1 LYS 65 HG3 -0.43 -0.06 -0.30 -0.04 1.46 0.63 1pqxA1 LYS 65 HD2 -0.84 0.03 -0.25 -0.04 1.69 0.59 1pqxA1 LYS 65 HD3 -2.64 -0.10 -0.27 -0.04 1.68 -1.38 1pqxA1 LYS 65 HE2 -0.84 -0.21 -0.19 -0.04 2.99 1.71 1pqxA1 LYS 65 HE3 -0.61 0.11 -0.07 -0.04 2.99 2.38 1pqxA1 GLU 66 H -0.21 0.56 0.29 -0.55 8.60 8.69 1pqxA1 GLU 66 HA -0.08 0.13 0.85 -0.75 4.29 4.44 1pqxA1 GLU 66 HB2 -0.10 -0.07 0.20 -0.04 2.09 2.08 1pqxA1 GLU 66 HB3 -0.07 -0.06 0.10 -0.04 1.99 1.93 1pqxA1 GLU 66 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.08 1pqxA1 GLU 66 HG3 -0.08 0.22 -0.20 -0.04 2.34 2.24 1pqxA1 ASN 67 H -0.07 0.18 0.19 -0.55 8.53 8.29 1pqxA1 ASN 67 HA -0.10 0.10 0.33 -0.75 4.76 4.33 1pqxA1 ASN 67 HB2 -0.03 0.04 0.08 -0.04 2.88 2.93 1pqxA1 ASN 67 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.85 1pqxA1 ASN 67 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 1pqxA1 ASN 67 HD22 -0.03 0.01 0.12 -0.04 7.74 7.80 1pqxA1 ASP 68 H -0.07 -0.08 -0.50 -0.55 8.40 7.19 1pqxA1 ASP 68 HA -0.05 0.07 0.47 -0.75 4.63 4.37 1pqxA1 ASP 68 HB2 -0.04 -0.05 0.07 -0.04 2.71 2.64 1pqxA1 ASP 68 HB3 -0.06 -0.01 -0.01 -0.04 2.70 2.59 1pqxA1 ALA 69 H -0.13 0.20 -0.14 -0.55 8.40 7.79 1pqxA1 ALA 69 HA -0.10 0.07 0.61 -0.75 4.34 4.16 1pqxA1 ALA 69 HB3 -0.17 -0.03 0.23 -0.04 1.41 1.40 1pqxA1 ASN 70 H -0.17 0.10 0.19 -0.55 8.53 8.10 1pqxA1 ASN 70 HA -0.29 0.31 0.81 -0.75 4.76 4.83 1pqxA1 ASN 70 HB2 -0.04 -0.16 0.01 -0.04 2.88 2.64 1pqxA1 ASN 70 HB3 -0.05 -0.06 0.18 -0.04 2.79 2.82 1pqxA1 ASN 70 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.90 1pqxA1 ASN 70 HD22 -0.04 0.07 -0.06 -0.04 7.74 7.67 1pqxA1 TRP 71 H 0.04 0.16 0.20 -0.55 7.97 7.82 1pqxA1 TRP 71 HA -0.01 0.24 0.85 -0.75 4.62 4.94 1pqxA1 TRP 71 HB2 -0.03 -0.00 0.17 -0.04 3.23 3.33 1pqxA1 TRP 71 HB3 0.02 0.03 -0.01 -0.04 3.23 3.23 1pqxA1 TRP 71 HD1 -0.52 0.00 0.01 -0.04 7.22 6.67 1pqxA1 TRP 71 HE1 -0.04 0.23 -0.12 -0.04 10.20 10.22 1pqxA1 TRP 71 HE3 0.02 -0.13 0.04 -0.04 7.59 7.48 1pqxA1 TRP 71 HZ2 0.05 -0.02 -0.24 -0.04 7.44 7.19 1pqxA1 TRP 71 HZ3 0.05 -0.01 -0.09 -0.04 7.13 7.03 1pqxA1 TRP 71 HH2 0.05 0.12 -0.17 -0.04 7.19 7.15 1pqxA1 GLU 72 H 0.19 0.11 0.16 -0.55 8.60 8.51 1pqxA1 GLU 72 HA 0.13 0.10 0.36 -0.75 4.29 4.13 1pqxA1 GLU 72 HB2 0.06 0.04 -0.02 -0.04 2.09 2.13 1pqxA1 GLU 72 HB3 0.07 0.08 0.11 -0.04 1.99 2.20 1pqxA1 GLU 72 HG2 0.08 0.09 0.06 -0.04 2.34 2.53 1pqxA1 GLU 72 HG3 0.14 -0.02 0.12 -0.04 2.34 2.54 1pqxA1 THR 73 H 0.06 -0.11 -0.81 -0.55 8.28 6.88 1pqxA1 THR 73 HA 0.04 0.17 0.59 -0.75 4.39 4.44 1pqxA1 THR 73 HB -0.00 -0.01 -0.02 -0.04 4.32 4.25 1pqxA1 THR 73 HG23 -0.05 -0.04 -0.13 -0.04 1.22 0.96 1pqxA1 VAL 74 H 0.07 0.03 -0.15 -0.55 8.24 7.64 1pqxA1 VAL 74 HA 0.06 0.14 0.53 -0.75 4.13 4.11 1pqxA1 VAL 74 HB 0.02 0.12 0.24 -0.04 2.12 2.45 1pqxA1 VAL 74 HG13 0.35 -0.02 -0.17 -0.04 0.97 1.08 1pqxA1 VAL 74 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.86 1pqxA1 LEU 75 H 0.23 0.96 0.09 -0.55 8.37 9.11 1pqxA1 LEU 75 HA 0.18 -0.04 0.34 -0.75 4.35 4.08 1pqxA1 LEU 75 HB2 0.17 0.12 0.01 -0.04 1.64 1.89 1pqxA1 LEU 75 HB3 0.09 0.03 -0.09 -0.04 1.64 1.63 1pqxA1 LEU 75 HG 0.06 -0.03 -0.02 -0.04 1.64 1.61 1pqxA1 LEU 75 HD13 0.19 0.01 -0.04 -0.04 0.93 1.06 1pqxA1 LEU 75 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 1pqxA1 PRO 76 HA 0.05 0.01 0.29 -0.51 4.44 4.29 1pqxA1 PRO 76 HB2 0.04 0.05 -0.09 -0.04 2.28 2.25 1pqxA1 PRO 76 HB3 0.04 -0.01 0.08 -0.04 2.02 2.08 1pqxA1 PRO 76 HG2 0.05 0.32 -0.05 -0.04 2.03 2.31 1pqxA1 PRO 76 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 1pqxA1 PRO 76 HD2 0.10 -0.08 -0.68 -0.04 3.68 2.98 1pqxA1 PRO 76 HD3 0.08 0.07 0.03 -0.04 3.65 3.79 1pqxA1 LYS 77 H 0.08 0.32 -0.68 -0.55 8.42 7.59 1pqxA1 LYS 77 HA 0.04 0.07 0.57 -0.75 4.32 4.24 1pqxA1 LYS 77 HB2 0.07 0.22 0.15 -0.04 1.87 2.27 1pqxA1 LYS 77 HB3 0.05 -0.06 -0.04 -0.04 1.79 1.70 1pqxA1 LYS 77 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 1pqxA1 LYS 77 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 1pqxA1 LYS 77 HD2 0.05 -0.16 -0.06 -0.04 1.69 1.47 1pqxA1 LYS 77 HD3 0.04 0.06 0.13 -0.04 1.68 1.87 1pqxA1 LYS 77 HE2 0.02 0.07 0.04 -0.04 2.99 3.09 1pqxA1 LYS 77 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.91 1pqxA1 VAL 78 H 0.11 0.50 0.10 -0.55 8.24 8.40 1pqxA1 VAL 78 HA 0.10 -0.01 0.39 -0.75 4.13 3.86 1pqxA1 VAL 78 HB 0.16 0.06 0.16 -0.04 2.12 2.46 1pqxA1 VAL 78 HG13 0.28 -0.02 -0.13 -0.04 0.97 1.06 1pqxA1 VAL 78 HG23 0.22 0.01 -0.05 -0.04 0.95 1.08 1pqxA1 GLU 79 H 0.10 0.68 -0.13 -0.55 8.60 8.71 1pqxA1 GLU 79 HA 0.17 -0.01 0.26 -0.75 4.29 3.95 1pqxA1 GLU 79 HB2 0.07 -0.04 -0.03 -0.04 2.09 2.05 1pqxA1 GLU 79 HB3 0.05 0.12 -0.04 -0.04 1.99 2.08 1pqxA1 GLU 79 HG2 0.05 0.05 -0.22 -0.04 2.34 2.17 1pqxA1 GLU 79 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.32 1pqxA1 ALA 80 H 0.04 0.24 -0.51 -0.55 8.40 7.62 1pqxA1 ALA 80 HA -0.01 0.19 0.37 -0.75 4.34 4.13 1pqxA1 ALA 80 HB3 -0.00 0.02 0.10 -0.04 1.41 1.50 1pqxA1 VAL 81 H -0.07 0.38 -0.48 -0.55 8.24 7.52 1pqxA1 VAL 81 HA -0.22 -0.03 0.35 -0.75 4.13 3.48 1pqxA1 VAL 81 HB -0.93 0.02 0.14 -0.04 2.12 1.30 1pqxA1 VAL 81 HG13 -0.54 -0.04 -0.28 -0.04 0.97 0.07 1pqxA1 VAL 81 HG23 -0.09 0.05 0.09 -0.04 0.95 0.97 1pqxA1 PHE 82 H -0.30 0.26 -0.08 -0.55 8.34 7.68 1pqxA1 PHE 82 HA -0.12 0.06 0.53 -0.75 4.62 4.33 1pqxA1 PHE 82 HB2 -0.03 0.06 0.10 -0.04 3.15 3.24 1pqxA1 PHE 82 HB3 -0.04 0.12 0.30 -0.04 3.06 3.39 1pqxA1 PHE 82 HD2 0.00 0.14 -0.03 -0.04 7.28 7.35 1pqxA1 PHE 82 HE2 0.04 -0.02 -0.08 -0.04 7.38 7.28 1pqxA1 PHE 82 HZ 0.05 -0.04 -0.07 -0.04 7.32 7.21 1pqxA1 GLU 83 H -0.13 0.38 -1.37 -0.55 8.60 6.94 1pqxA1 GLU 83 HA -0.03 -0.08 0.53 -0.75 4.29 3.95 1pqxA1 GLU 83 HB2 0.05 0.07 -0.33 -0.04 2.09 1.83 1pqxA1 GLU 83 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1pqxA1 GLU 83 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.23 1pqxA1 GLU 83 HG3 -0.00 -0.08 -0.07 -0.04 2.34 2.14 1pqxA1 LEU 84 H -0.12 -0.04 0.05 -0.55 8.37 7.72 1pqxA1 LEU 84 HA -0.04 0.06 0.50 -0.75 4.35 4.12 1pqxA1 LEU 84 HB2 -0.08 -0.10 0.24 -0.04 1.64 1.65 1pqxA1 LEU 84 HB3 -0.09 0.17 0.14 -0.04 1.64 1.82 1pqxA1 LEU 84 HG -0.31 0.05 -0.27 -0.04 1.64 1.07 1pqxA1 LEU 84 HD13 -0.50 -0.06 -0.16 -0.04 0.93 0.16 1pqxA1 LEU 84 HD23 -0.40 -0.04 0.03 -0.04 0.89 0.43 1pqxA1 GLU 85 H -0.06 -0.04 0.09 -0.55 8.60 8.04 1pqxA1 GLU 85 HA -0.07 -0.03 0.40 -0.75 4.29 3.84 1pqxA1 GLU 85 HB2 0.04 -0.01 -0.34 -0.04 2.09 1.74 1pqxA1 GLU 85 HB3 0.09 0.08 0.32 -0.04 1.99 2.44 1pqxA1 GLU 85 HG2 0.21 -0.01 -0.04 -0.04 2.34 2.46 1pqxA1 GLU 85 HG3 -0.06 -0.00 -0.09 -0.04 2.34 2.15 1pqxA1 HIS 86 H -0.20 0.15 0.12 -0.55 8.41 7.93 1pqxA1 HIS 86 HA -0.15 0.19 0.92 -0.75 4.63 4.83 1pqxA1 HIS 86 HB2 -0.13 0.03 0.01 -0.04 3.26 3.13 1pqxA1 HIS 86 HB3 -0.18 -0.02 0.18 -0.04 3.20 3.14 1pqxA1 HIS 86 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.89 1pqxA1 HIS 86 HE1 0.01 0.01 -0.09 -0.04 7.75 7.64 1pqxA1 HIS 87 H 0.18 0.30 0.19 -0.55 8.41 8.54 1pqxA1 HIS 87 HA -0.15 0.16 0.60 -0.75 4.63 4.49 1pqxA1 HIS 87 HB2 -0.09 0.02 -0.12 -0.04 3.26 3.03 1pqxA1 HIS 87 HB3 -0.07 -0.12 0.05 -0.04 3.20 3.02 1pqxA1 HIS 87 HD2 0.08 0.01 -0.18 -0.04 6.97 6.84 1pqxA1 HIS 87 HE1 -0.03 -0.02 0.04 -0.04 7.75 7.69 1pqxA1 HIS 88 H 0.11 0.17 0.01 -0.55 8.41 8.16 1pqxA1 HIS 88 HA -0.06 0.23 0.90 -0.75 4.63 4.95 1pqxA1 HIS 88 HB2 0.00 0.01 -0.05 -0.04 3.26 3.18 1pqxA1 HIS 88 HB3 0.01 -0.02 0.17 -0.04 3.20 3.31 1pqxA1 HIS 88 HD2 -0.04 -0.03 -0.00 -0.04 6.97 6.85 1pqxA1 HIS 88 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1pqxA1 HIS 89 H -0.66 0.18 -0.16 -0.55 8.41 7.23 1pqxA1 HIS 89 HA 0.02 -0.07 0.36 -0.75 4.63 4.18 1pqxA1 HIS 89 HB2 0.02 0.03 0.09 -0.04 3.26 3.36 1pqxA1 HIS 89 HB3 0.02 0.02 0.01 -0.04 3.20 3.21 1pqxA1 HIS 89 HD2 0.07 -0.02 -0.04 -0.04 6.97 6.94 1pqxA1 HIS 89 HE1 0.15 0.07 0.02 -0.04 7.75 7.95 1pqxA1 HIS 90 H 0.11 -0.11 0.25 -0.55 8.41 8.12 1pqxA1 HIS 90 HA -0.03 0.13 0.62 -0.75 4.63 4.59 1pqxA1 HIS 90 HB2 -0.24 0.13 -0.14 -0.04 3.26 2.97 1pqxA1 HIS 90 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.17 1pqxA1 HIS 90 HD2 0.04 0.05 -0.11 -0.04 6.97 6.91 1pqxA1 HIS 90 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 1pqxA1 HIS 91 H 0.09 -0.00 0.14 -0.55 8.41 8.10 1pqxA1 HIS 91 HA -0.03 0.04 0.22 -0.75 4.63 4.11 1pqxA1 HIS 91 HB2 -0.06 -0.06 -0.17 -0.04 3.26 2.93 1pqxA1 HIS 91 HB3 -0.15 0.26 0.12 -0.04 3.20 3.38 1pqxA1 HIS 91 HD2 -0.04 0.00 -0.01 -0.04 6.97 6.88 1pqxA1 HIS 91 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.70