============================================================================= 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 -0.850 -6.904 15.104 -99.200 -91.000 TYR 31 0.840 -1.731 8.184 -4.529 -99.200 -91.000 PHE 41 1.000 4.476 -1.497 -11.796 -99.200 -91.000 PHE 55 1.000 -0.065 10.712 4.482 -99.200 -91.000 HIS 56 0.900 5.020 8.814 -1.197 -99.200 -91.000 PHE 60 1.000 5.749 8.136 6.626 -99.200 -91.000 TRP 71 1.040 -0.643 -6.447 8.408 -99.200 -91.000 TRP6 71 1.020 -0.730 -4.754 6.714 -99.200 -91.000 PHE 82 1.000 6.369 -1.419 -3.228 -99.200 -91.000 HIS 86 0.900 6.889 -11.312 -13.773 -99.200 -91.000 HIS 87 0.900 10.553 -17.498 -16.738 -99.200 -91.000 HIS 88 0.900 12.604 -16.891 -9.123 -99.200 -91.000 HIS 89 0.900 16.287 -18.732 -15.001 -99.200 -91.000 HIS 90 0.900 17.315 -13.764 -8.619 -99.200 -91.000 HIS 91 0.900 23.800 -15.484 -7.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pqxA10 MET 1 HA -0.06 0.17 0.38 -0.75 4.52 4.26 1pqxA10 MET 1 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 1pqxA10 MET 1 HB3 -0.06 -0.04 0.01 -0.04 2.03 1.90 1pqxA10 MET 1 HG2 -0.04 -0.04 0.03 -0.04 2.63 2.54 1pqxA10 MET 1 HG3 -0.02 0.01 0.04 -0.04 2.56 2.55 1pqxA10 MET 1 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.05 1pqxA10 LYS 2 H -0.10 0.30 0.25 -0.55 8.42 8.32 1pqxA10 LYS 2 HA -0.17 0.13 0.65 -0.75 4.32 4.18 1pqxA10 LYS 2 HB2 -0.04 -0.04 -0.09 -0.04 1.87 1.66 1pqxA10 LYS 2 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.76 1pqxA10 LYS 2 HG2 0.02 0.17 0.18 -0.04 1.46 1.79 1pqxA10 LYS 2 HG3 -0.01 0.03 -0.50 -0.04 1.46 0.93 1pqxA10 LYS 2 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1pqxA10 LYS 2 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1pqxA10 LYS 2 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.88 1pqxA10 LYS 2 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.88 1pqxA10 ILE 3 H -0.08 0.17 0.13 -0.55 8.25 7.91 1pqxA10 ILE 3 HA -0.16 0.11 0.59 -0.75 4.18 3.97 1pqxA10 ILE 3 HB -0.01 -0.01 0.17 -0.04 1.89 2.01 1pqxA10 ILE 3 HG12 -0.13 0.02 -0.05 -0.04 1.49 1.28 1pqxA10 ILE 3 HG13 -0.18 -0.02 0.02 -0.04 1.21 0.99 1pqxA10 ILE 3 HG23 -0.05 0.00 -0.15 -0.04 0.93 0.69 1pqxA10 ILE 3 HD13 0.23 0.00 -0.06 -0.04 0.88 1.01 1pqxA10 ILE 4 H -0.09 0.39 0.27 -0.55 8.25 8.27 1pqxA10 ILE 4 HA -0.04 0.21 0.87 -0.75 4.18 4.45 1pqxA10 ILE 4 HB -0.04 -0.27 0.16 -0.04 1.89 1.69 1pqxA10 ILE 4 HG12 -0.07 0.45 -0.15 -0.04 1.49 1.68 1pqxA10 ILE 4 HG13 -0.04 -0.07 -0.23 -0.04 1.21 0.83 1pqxA10 ILE 4 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 1pqxA10 ILE 4 HD13 -0.04 0.04 -0.46 -0.04 0.88 0.37 1pqxA10 SER 5 H -0.05 0.06 0.21 -0.55 8.46 8.13 1pqxA10 SER 5 HA -0.06 0.06 0.55 -0.75 4.49 4.29 1pqxA10 SER 5 HB2 -0.05 -0.08 0.12 -0.04 3.95 3.90 1pqxA10 SER 5 HB3 -0.06 0.04 -0.00 -0.04 3.93 3.86 1pqxA10 ILE 6 H -0.08 0.05 0.21 -0.55 8.25 7.88 1pqxA10 ILE 6 HA -0.13 0.44 0.90 -0.75 4.18 4.64 1pqxA10 ILE 6 HB -0.12 -0.21 0.18 -0.04 1.89 1.69 1pqxA10 ILE 6 HG12 -0.10 0.07 -0.19 -0.04 1.49 1.23 1pqxA10 ILE 6 HG13 -0.08 0.07 0.07 -0.04 1.21 1.24 1pqxA10 ILE 6 HG23 -0.26 0.02 -0.08 -0.04 0.93 0.57 1pqxA10 ILE 6 HD13 -0.09 -0.01 -0.01 -0.04 0.88 0.73 1pqxA10 SER 7 H -0.10 0.01 0.15 -0.55 8.46 7.97 1pqxA10 SER 7 HA -0.09 -0.03 0.46 -0.75 4.49 4.08 1pqxA10 SER 7 HB2 -0.09 -0.08 -0.24 -0.04 3.95 3.50 1pqxA10 SER 7 HB3 -0.10 0.06 0.26 -0.04 3.93 4.11 1pqxA10 GLU 8 H -0.10 0.10 0.16 -0.55 8.60 8.22 1pqxA10 GLU 8 HA -0.14 0.26 0.86 -0.75 4.29 4.52 1pqxA10 GLU 8 HB2 -0.25 -0.05 0.21 -0.04 2.09 1.96 1pqxA10 GLU 8 HB3 -0.15 0.05 0.01 -0.04 1.99 1.86 1pqxA10 GLU 8 HG2 -0.08 0.00 0.01 -0.04 2.34 2.23 1pqxA10 GLU 8 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.34 1pqxA10 THR 9 H -0.34 0.18 0.24 -0.55 8.28 7.82 1pqxA10 THR 9 HA -0.11 0.25 0.78 -0.75 4.39 4.56 1pqxA10 THR 9 HB -0.06 -0.18 0.09 -0.04 4.32 4.12 1pqxA10 THR 9 HG23 -0.03 0.09 0.08 -0.04 1.22 1.31 1pqxA10 PRO 10 HA 0.01 0.13 0.45 -0.51 4.44 4.52 1pqxA10 PRO 10 HB2 0.02 0.07 -0.00 -0.04 2.28 2.33 1pqxA10 PRO 10 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 1pqxA10 PRO 10 HG2 -0.00 0.07 0.08 -0.04 2.03 2.13 1pqxA10 PRO 10 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1pqxA10 PRO 10 HD2 -0.03 0.10 0.22 -0.04 3.68 3.92 1pqxA10 PRO 10 HD3 -0.05 0.18 0.26 -0.04 3.65 3.99 1pqxA10 ASN 11 H -0.03 -0.04 -0.36 -0.55 8.53 7.55 1pqxA10 ASN 11 HA 0.12 0.24 0.80 -0.75 4.76 5.16 1pqxA10 ASN 11 HB2 0.06 0.08 -0.03 -0.04 2.88 2.94 1pqxA10 ASN 11 HB3 0.05 0.03 -0.02 -0.04 2.79 2.80 1pqxA10 ASN 11 HD21 0.05 0.07 -0.17 -0.04 7.03 6.94 1pqxA10 ASN 11 HD22 0.03 -0.00 -0.07 -0.04 7.74 7.65 1pqxA10 HIS 12 H -0.15 -0.04 -0.32 -0.55 8.41 7.35 1pqxA10 HIS 12 HA 0.23 -0.16 0.37 -0.75 4.63 4.32 1pqxA10 HIS 12 HB2 0.11 0.18 -0.14 -0.04 3.26 3.38 1pqxA10 HIS 12 HB3 0.27 -0.02 0.05 -0.04 3.20 3.46 1pqxA10 HIS 12 HD2 0.21 -0.06 0.03 -0.04 6.97 7.11 1pqxA10 HIS 12 HE1 0.05 -0.03 0.00 -0.04 7.75 7.73 1pqxA10 ASN 13 H 0.25 -0.11 0.07 -0.55 8.53 8.18 1pqxA10 ASN 13 HA 0.12 0.28 0.65 -0.75 4.76 5.06 1pqxA10 ASN 13 HB2 0.11 -0.10 -0.06 -0.04 2.88 2.79 1pqxA10 ASN 13 HB3 0.08 0.07 0.02 -0.04 2.79 2.92 1pqxA10 ASN 13 HD21 0.05 -0.00 0.06 -0.04 7.03 7.09 1pqxA10 ASN 13 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.69 1pqxA10 THR 14 H 0.21 -0.03 0.15 -0.55 8.28 8.07 1pqxA10 THR 14 HA 0.48 0.40 0.97 -0.75 4.39 5.49 1pqxA10 THR 14 HB 0.17 -0.03 -0.25 -0.04 4.32 4.18 1pqxA10 THR 14 HG23 0.11 -0.03 -0.08 -0.04 1.22 1.18 1pqxA10 MET 15 H 0.15 0.42 0.30 -0.55 8.47 8.79 1pqxA10 MET 15 HA -0.09 0.20 1.01 -0.75 4.52 4.89 1pqxA10 MET 15 HB2 -0.32 0.28 0.18 -0.04 2.15 2.25 1pqxA10 MET 15 HB3 -0.50 -0.21 0.08 -0.04 2.03 1.36 1pqxA10 MET 15 HG2 -1.73 -0.10 0.05 -0.04 2.63 0.81 1pqxA10 MET 15 HG3 -0.31 -0.04 0.10 -0.04 2.56 2.27 1pqxA10 MET 15 HE3 -1.22 -0.04 -0.05 -0.04 2.10 0.75 1pqxA10 LYS 16 H -0.10 0.73 0.52 -0.55 8.42 9.02 1pqxA10 LYS 16 HA 0.07 0.17 0.95 -0.75 4.32 4.75 1pqxA10 LYS 16 HB2 -0.10 0.03 0.06 -0.04 1.87 1.82 1pqxA10 LYS 16 HB3 -0.07 -0.12 -0.01 -0.04 1.79 1.55 1pqxA10 LYS 16 HG2 -0.08 -0.04 -0.07 -0.04 1.46 1.23 1pqxA10 LYS 16 HG3 -0.05 0.01 -0.16 -0.04 1.46 1.22 1pqxA10 LYS 16 HD2 -0.19 0.00 -0.05 -0.04 1.69 1.41 1pqxA10 LYS 16 HD3 -0.40 -0.05 -0.07 -0.04 1.68 1.12 1pqxA10 LYS 16 HE2 -0.46 -0.03 -0.06 -0.04 2.99 2.39 1pqxA10 LYS 16 HE3 -0.61 -0.01 -0.10 -0.04 2.99 2.23 1pqxA10 ILE 17 H 0.11 0.04 0.27 -0.55 8.25 8.12 1pqxA10 ILE 17 HA -0.06 0.36 0.95 -0.75 4.18 4.68 1pqxA10 ILE 17 HB -0.00 -0.06 0.19 -0.04 1.89 1.98 1pqxA10 ILE 17 HG12 -0.06 0.04 0.03 -0.04 1.49 1.46 1pqxA10 ILE 17 HG13 -0.02 0.04 -0.62 -0.04 1.21 0.57 1pqxA10 ILE 17 HG23 -0.19 -0.02 -0.14 -0.04 0.93 0.53 1pqxA10 ILE 17 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.79 1pqxA10 THR 18 H -0.05 0.31 0.30 -0.55 8.28 8.29 1pqxA10 THR 18 HA 0.02 0.20 0.88 -0.75 4.39 4.74 1pqxA10 THR 18 HB -0.04 -0.33 0.31 -0.04 4.32 4.22 1pqxA10 THR 18 HG23 -0.02 0.00 0.09 -0.04 1.22 1.26 1pqxA10 LEU 19 H -0.03 0.24 0.38 -0.55 8.37 8.42 1pqxA10 LEU 19 HA -0.13 0.45 0.96 -0.75 4.35 4.88 1pqxA10 LEU 19 HB2 -0.05 0.00 0.17 -0.04 1.64 1.72 1pqxA10 LEU 19 HB3 -0.10 0.00 0.17 -0.04 1.64 1.67 1pqxA10 LEU 19 HG -0.06 0.13 0.18 -0.04 1.64 1.85 1pqxA10 LEU 19 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.78 1pqxA10 LEU 19 HD23 -0.24 0.01 -0.37 -0.04 0.89 0.24 1pqxA10 SER 20 H -0.03 -0.02 0.13 -0.55 8.46 8.00 1pqxA10 SER 20 HA -0.02 -0.04 0.33 -0.75 4.49 4.00 1pqxA10 SER 20 HB2 -0.02 -0.07 0.17 -0.04 3.95 3.99 1pqxA10 SER 20 HB3 -0.03 0.01 -0.25 -0.04 3.93 3.61 1pqxA10 GLU 21 H -0.02 0.07 -0.12 -0.55 8.60 7.99 1pqxA10 GLU 21 HA -0.00 0.14 0.80 -0.75 4.29 4.47 1pqxA10 GLU 21 HB2 -0.01 0.02 -0.05 -0.04 2.09 2.01 1pqxA10 GLU 21 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 1pqxA10 GLU 21 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 1pqxA10 GLU 21 HG3 -0.01 -0.02 -0.63 -0.04 2.34 1.63 1pqxA10 SER 22 H 0.00 0.29 0.22 -0.55 8.46 8.43 1pqxA10 SER 22 HA 0.01 0.19 0.69 -0.75 4.49 4.63 1pqxA10 SER 22 HB2 0.01 0.04 -0.03 -0.04 3.95 3.93 1pqxA10 SER 22 HB3 0.02 -0.16 0.15 -0.04 3.93 3.90 1pqxA10 ARG 23 H 0.01 -0.00 0.12 -0.55 8.46 8.03 1pqxA10 ARG 23 HA 0.00 0.15 0.41 -0.75 4.34 4.14 1pqxA10 ARG 23 HB2 0.00 0.14 -0.34 -0.04 1.90 1.67 1pqxA10 ARG 23 HB3 0.00 0.02 -0.14 -0.04 1.80 1.64 1pqxA10 ARG 23 HG2 0.00 -0.02 0.09 -0.04 1.67 1.70 1pqxA10 ARG 23 HG3 0.00 0.04 0.09 -0.04 1.67 1.76 1pqxA10 ARG 23 HD2 0.00 0.05 -0.00 -0.04 3.22 3.22 1pqxA10 ARG 23 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1pqxA10 GLU 24 H 0.01 0.06 0.11 -0.55 8.60 8.23 1pqxA10 GLU 24 HA 0.00 -0.02 0.34 -0.75 4.29 3.86 1pqxA10 GLU 24 HB2 0.00 0.08 -0.27 -0.04 2.09 1.86 1pqxA10 GLU 24 HB3 0.00 0.04 0.24 -0.04 1.99 2.23 1pqxA10 GLU 24 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 1pqxA10 GLU 24 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1pqxA10 GLY 25 H -0.01 -0.15 -0.61 -0.55 8.43 7.11 1pqxA10 GLY 25 HA2 -0.04 -0.04 0.30 -0.51 4.01 3.73 1pqxA10 GLY 25 HA3 -0.02 0.20 0.59 -0.51 4.01 4.28 1pqxA10 MET 26 H -0.05 0.25 0.12 -0.55 8.47 8.24 1pqxA10 MET 26 HA 0.00 0.16 0.63 -0.75 4.52 4.56 1pqxA10 MET 26 HB2 0.01 -0.22 0.21 -0.04 2.15 2.10 1pqxA10 MET 26 HB3 0.04 0.17 0.15 -0.04 2.03 2.35 1pqxA10 MET 26 HG2 0.06 0.03 0.12 -0.04 2.63 2.79 1pqxA10 MET 26 HG3 0.02 -0.06 -0.02 -0.04 2.56 2.46 1pqxA10 MET 26 HE3 0.01 -0.02 -0.07 -0.04 2.10 1.97 1pqxA10 THR 27 H -0.07 -0.06 -0.72 -0.55 8.28 6.88 1pqxA10 THR 27 HA -0.09 0.00 0.25 -0.75 4.39 3.80 1pqxA10 THR 27 HB 0.01 0.08 0.10 -0.04 4.32 4.46 1pqxA10 THR 27 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.15 1pqxA10 SER 28 H -0.14 0.22 0.08 -0.55 8.46 8.08 1pqxA10 SER 28 HA -0.59 0.17 0.37 -0.75 4.49 3.69 1pqxA10 SER 28 HB2 -0.23 0.11 0.18 -0.04 3.95 3.98 1pqxA10 SER 28 HB3 -0.24 -0.10 -0.23 -0.04 3.93 3.31 1pqxA10 ASP 29 H -0.16 0.55 0.25 -0.55 8.40 8.50 1pqxA10 ASP 29 HA -0.10 0.08 0.58 -0.75 4.63 4.44 1pqxA10 ASP 29 HB2 0.11 -0.04 -0.22 -0.04 2.71 2.53 1pqxA10 ASP 29 HB3 -0.74 -0.04 -0.15 -0.04 2.70 1.73 1pqxA10 THR 30 H -0.17 0.20 0.15 -0.55 8.28 7.92 1pqxA10 THR 30 HA 0.16 0.16 1.06 -0.75 4.39 5.02 1pqxA10 THR 30 HB 0.15 0.04 0.09 -0.04 4.32 4.57 1pqxA10 THR 30 HG23 0.01 0.00 0.08 -0.04 1.22 1.27 1pqxA10 TYR 31 H 0.23 0.46 0.20 -0.55 8.29 8.63 1pqxA10 TYR 31 HA 0.06 0.07 0.92 -0.75 4.56 4.85 1pqxA10 TYR 31 HB2 0.07 0.07 0.14 -0.04 3.06 3.30 1pqxA10 TYR 31 HB3 0.05 -0.09 -0.00 -0.04 2.98 2.90 1pqxA10 TYR 31 HD2 0.06 -0.08 -0.06 -0.04 7.15 7.03 1pqxA10 TYR 31 HE2 0.07 -0.02 -0.12 -0.04 6.85 6.74 1pqxA10 THR 32 H 0.09 0.13 0.13 -0.55 8.28 8.08 1pqxA10 THR 32 HA 0.09 0.23 0.99 -0.75 4.39 4.95 1pqxA10 THR 32 HB 0.04 0.10 0.12 -0.04 4.32 4.54 1pqxA10 THR 32 HG23 0.05 0.01 -0.16 -0.04 1.22 1.07 1pqxA10 LYS 33 H 0.10 -0.14 -0.03 -0.55 8.42 7.79 1pqxA10 LYS 33 HA 0.05 0.21 0.53 -0.75 4.32 4.36 1pqxA10 LYS 33 HB2 0.03 0.06 0.14 -0.04 1.87 2.06 1pqxA10 LYS 33 HB3 0.03 0.14 -0.04 -0.04 1.79 1.87 1pqxA10 LYS 33 HG2 0.03 -0.08 -0.18 -0.04 1.46 1.19 1pqxA10 LYS 33 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.38 1pqxA10 LYS 33 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 1pqxA10 LYS 33 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1pqxA10 LYS 33 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1pqxA10 LYS 33 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1pqxA10 VAL 34 H 0.09 0.14 -0.12 -0.55 8.24 7.80 1pqxA10 VAL 34 HA 0.09 -0.10 0.27 -0.75 4.13 3.63 1pqxA10 VAL 34 HB 0.03 0.12 -0.02 -0.04 2.12 2.20 1pqxA10 VAL 34 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1pqxA10 VAL 34 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 1pqxA10 ASP 35 H 0.29 -0.07 -0.07 -0.55 8.40 8.01 1pqxA10 ASP 35 HA 0.08 0.26 0.56 -0.75 4.63 4.78 1pqxA10 ASP 35 HB2 0.28 -0.13 0.12 -0.04 2.71 2.94 1pqxA10 ASP 35 HB3 0.08 0.10 0.10 -0.04 2.70 2.94 1pqxA10 ASP 36 H 0.20 0.06 -0.06 -0.55 8.40 8.05 1pqxA10 ASP 36 HA 0.05 0.07 0.37 -0.75 4.63 4.36 1pqxA10 ASP 36 HB2 0.04 0.21 -0.27 -0.04 2.71 2.65 1pqxA10 ASP 36 HB3 0.05 -0.03 0.10 -0.04 2.70 2.78 1pqxA10 SER 37 H 0.05 0.17 0.01 -0.55 8.46 8.14 1pqxA10 SER 37 HA 0.05 0.09 0.31 -0.75 4.49 4.19 1pqxA10 SER 37 HB2 0.17 0.00 -0.08 -0.04 3.95 4.01 1pqxA10 SER 37 HB3 0.11 0.18 0.30 -0.04 3.93 4.47 1pqxA10 GLN 38 H -0.05 -0.05 0.02 -0.55 8.47 7.85 1pqxA10 GLN 38 HA -0.13 0.18 0.42 -0.75 4.36 4.07 1pqxA10 GLN 38 HB2 -0.43 0.08 -0.03 -0.04 2.15 1.73 1pqxA10 GLN 38 HB3 -1.34 -0.01 -0.00 -0.04 2.02 0.63 1pqxA10 GLN 38 HG2 -0.35 -0.19 -0.01 -0.04 2.40 1.81 1pqxA10 GLN 38 HG3 -0.28 0.08 -0.28 -0.04 2.39 1.88 1pqxA10 GLN 38 HE21 -0.04 -0.02 -0.10 -0.04 6.97 6.76 1pqxA10 GLN 38 HE22 0.03 0.00 -0.08 -0.04 7.69 7.60 1pqxA10 PRO 39 HA -0.11 0.11 0.37 -0.51 4.44 4.31 1pqxA10 PRO 39 HB2 0.14 -0.13 0.00 -0.04 2.28 2.25 1pqxA10 PRO 39 HB3 0.12 0.14 0.11 -0.04 2.02 2.34 1pqxA10 PRO 39 HG2 0.08 0.02 0.04 -0.04 2.03 2.13 1pqxA10 PRO 39 HG3 0.08 0.15 0.06 -0.04 2.03 2.29 1pqxA10 PRO 39 HD2 -0.10 0.05 0.17 -0.04 3.68 3.76 1pqxA10 PRO 39 HD3 -0.02 0.25 0.19 -0.04 3.65 4.03 1pqxA10 ALA 40 H -0.35 0.23 0.17 -0.55 8.40 7.90 1pqxA10 ALA 40 HA -0.20 0.10 0.36 -0.75 4.34 3.84 1pqxA10 ALA 40 HB3 -0.43 0.04 0.09 -0.04 1.41 1.06 1pqxA10 PHE 41 H -0.88 0.08 -0.41 -0.55 8.34 6.59 1pqxA10 PHE 41 HA -0.09 0.09 0.34 -0.75 4.62 4.21 1pqxA10 PHE 41 HB2 -0.15 0.00 -0.06 -0.04 3.15 2.90 1pqxA10 PHE 41 HB3 -0.18 0.08 0.09 -0.04 3.06 3.00 1pqxA10 PHE 41 HD2 -0.06 -0.00 0.00 -0.04 7.28 7.18 1pqxA10 PHE 41 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 1pqxA10 PHE 41 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 1pqxA10 ILE 42 H -0.05 0.62 -0.41 -0.55 8.25 7.87 1pqxA10 ILE 42 HA -0.04 0.07 0.46 -0.75 4.18 3.91 1pqxA10 ILE 42 HB -0.12 0.20 -0.04 -0.04 1.89 1.89 1pqxA10 ILE 42 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 1pqxA10 ILE 42 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.13 1pqxA10 ILE 42 HG23 -0.16 -0.03 -0.16 -0.04 0.93 0.54 1pqxA10 ILE 42 HD13 0.09 -0.00 -0.03 -0.04 0.88 0.89 1pqxA10 ASN 43 H -0.09 0.44 -0.34 -0.55 8.53 8.00 1pqxA10 ASN 43 HA -0.04 -0.04 0.35 -0.75 4.76 4.27 1pqxA10 ASN 43 HB2 -0.07 0.24 0.13 -0.04 2.88 3.13 1pqxA10 ASN 43 HB3 -0.04 -0.01 -0.01 -0.04 2.79 2.69 1pqxA10 ASN 43 HD21 -0.08 -0.00 -0.10 -0.04 7.03 6.80 1pqxA10 ASN 43 HD22 -0.09 0.02 0.02 -0.04 7.74 7.65 1pqxA10 ASP 44 H -0.03 0.32 -0.36 -0.55 8.40 7.78 1pqxA10 ASP 44 HA -0.00 0.05 0.30 -0.75 4.63 4.22 1pqxA10 ASP 44 HB2 0.00 0.14 0.07 -0.04 2.71 2.88 1pqxA10 ASP 44 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.62 1pqxA10 ILE 45 H -0.01 0.25 -0.25 -0.55 8.25 7.70 1pqxA10 ILE 45 HA 0.03 0.02 0.29 -0.75 4.18 3.77 1pqxA10 ILE 45 HB 0.02 0.17 0.12 -0.04 1.89 2.16 1pqxA10 ILE 45 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 1pqxA10 ILE 45 HG13 -0.04 0.14 0.12 -0.04 1.21 1.39 1pqxA10 ILE 45 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.83 1pqxA10 ILE 45 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 1pqxA10 LEU 46 H 0.01 0.39 -0.30 -0.55 8.37 7.93 1pqxA10 LEU 46 HA 0.05 0.04 0.30 -0.75 4.35 3.99 1pqxA10 LEU 46 HB2 0.02 0.10 0.04 -0.04 1.64 1.76 1pqxA10 LEU 46 HB3 0.05 -0.03 -0.11 -0.04 1.64 1.51 1pqxA10 LEU 46 HG 0.04 0.03 -0.04 -0.04 1.64 1.63 1pqxA10 LEU 46 HD13 0.03 -0.07 -0.12 -0.04 0.93 0.72 1pqxA10 LEU 46 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 1pqxA10 LYS 47 H 0.01 0.42 -0.33 -0.55 8.42 7.97 1pqxA10 LYS 47 HA 0.01 0.04 0.48 -0.75 4.32 4.10 1pqxA10 LYS 47 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 1pqxA10 LYS 47 HB3 0.00 -0.10 0.07 -0.04 1.79 1.72 1pqxA10 LYS 47 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1pqxA10 LYS 47 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.35 1pqxA10 LYS 47 HD2 -0.01 -0.03 -0.16 -0.04 1.69 1.45 1pqxA10 LYS 47 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 1pqxA10 LYS 47 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1pqxA10 LYS 47 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1pqxA10 VAL 48 H 0.01 0.29 -0.57 -0.55 8.24 7.43 1pqxA10 VAL 48 HA 0.00 -0.04 0.51 -0.75 4.13 3.85 1pqxA10 VAL 48 HB 0.02 0.24 0.20 -0.04 2.12 2.53 1pqxA10 VAL 48 HG13 0.01 -0.05 -0.19 -0.04 0.97 0.69 1pqxA10 VAL 48 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.74 1pqxA10 GLU 49 H -0.00 0.15 0.20 -0.55 8.60 8.39 1pqxA10 GLU 49 HA -0.01 0.06 0.35 -0.75 4.29 3.93 1pqxA10 GLU 49 HB2 -0.01 -0.03 0.21 -0.04 2.09 2.21 1pqxA10 GLU 49 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1pqxA10 GLU 49 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1pqxA10 GLU 49 HG3 -0.01 0.10 0.11 -0.04 2.34 2.50 1pqxA10 GLY 50 H -0.03 0.31 0.26 -0.55 8.43 8.42 1pqxA10 GLY 50 HA2 -0.07 -0.11 0.35 -0.51 4.01 3.67 1pqxA10 GLY 50 HA3 -0.08 0.08 0.55 -0.51 4.01 4.05 1pqxA10 VAL 51 H -0.03 0.54 0.20 -0.55 8.24 8.40 1pqxA10 VAL 51 HA -0.05 -0.00 0.68 -0.75 4.13 4.00 1pqxA10 VAL 51 HB 0.03 0.21 0.11 -0.04 2.12 2.42 1pqxA10 VAL 51 HG13 0.09 -0.04 -0.00 -0.04 0.97 0.98 1pqxA10 VAL 51 HG23 0.04 -0.03 -0.00 -0.04 0.95 0.91 1pqxA10 LYS 52 H 0.02 0.72 0.58 -0.55 8.42 9.20 1pqxA10 LYS 52 HA 0.02 0.18 0.89 -0.75 4.32 4.65 1pqxA10 LYS 52 HB2 0.00 -0.05 -0.10 -0.04 1.87 1.69 1pqxA10 LYS 52 HB3 0.03 0.03 -0.09 -0.04 1.79 1.72 1pqxA10 LYS 52 HG2 0.04 -0.03 -0.23 -0.04 1.46 1.19 1pqxA10 LYS 52 HG3 0.02 0.02 0.07 -0.04 1.46 1.54 1pqxA10 LYS 52 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1pqxA10 LYS 52 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1pqxA10 LYS 52 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.87 1pqxA10 LYS 52 HE3 0.02 0.10 -0.14 -0.04 2.99 2.93 1pqxA10 SER 53 H 0.08 0.38 0.36 -0.55 8.46 8.74 1pqxA10 SER 53 HA 0.10 0.12 0.48 -0.75 4.49 4.44 1pqxA10 SER 53 HB2 0.07 0.15 0.29 -0.04 3.95 4.42 1pqxA10 SER 53 HB3 0.07 -0.10 -0.28 -0.04 3.93 3.58 1pqxA10 ILE 54 H 0.17 0.51 0.35 -0.55 8.25 8.73 1pqxA10 ILE 54 HA 0.20 0.35 0.98 -0.75 4.18 4.95 1pqxA10 ILE 54 HB 0.23 -0.07 0.06 -0.04 1.89 2.06 1pqxA10 ILE 54 HG12 0.16 0.07 -0.07 -0.04 1.49 1.60 1pqxA10 ILE 54 HG13 0.14 -0.08 -0.59 -0.04 1.21 0.63 1pqxA10 ILE 54 HG23 0.16 0.00 -0.12 -0.04 0.93 0.94 1pqxA10 ILE 54 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.81 1pqxA10 PHE 55 H 0.26 0.41 0.23 -0.55 8.34 8.68 1pqxA10 PHE 55 HA 0.09 0.10 0.99 -0.75 4.62 5.06 1pqxA10 PHE 55 HB2 0.07 0.04 -0.08 -0.04 3.15 3.14 1pqxA10 PHE 55 HB3 0.11 0.00 0.14 -0.04 3.06 3.27 1pqxA10 PHE 55 HD2 0.07 -0.03 -0.08 -0.04 7.28 7.20 1pqxA10 PHE 55 HE2 0.03 -0.02 -0.14 -0.04 7.38 7.20 1pqxA10 PHE 55 HZ -0.03 -0.03 -0.11 -0.04 7.32 7.11 1pqxA10 HIS 56 H 0.06 0.63 0.31 -0.55 8.41 8.86 1pqxA10 HIS 56 HA -0.40 0.20 0.94 -0.75 4.63 4.62 1pqxA10 HIS 56 HB2 0.03 -0.04 0.06 -0.04 3.26 3.27 1pqxA10 HIS 56 HB3 0.03 -0.06 0.20 -0.04 3.20 3.32 1pqxA10 HIS 56 HD2 0.05 -0.10 -0.18 -0.04 6.97 6.69 1pqxA10 HIS 56 HE1 -0.12 -0.02 -0.17 -0.04 7.75 7.40 1pqxA10 VAL 57 H -0.54 0.63 0.36 -0.55 8.24 8.13 1pqxA10 VAL 57 HA -0.59 0.12 0.58 -0.75 4.13 3.49 1pqxA10 VAL 57 HB -1.18 0.09 -0.33 -0.04 2.12 0.65 1pqxA10 VAL 57 HG13 -0.83 0.01 -0.18 -0.04 0.97 -0.08 1pqxA10 VAL 57 HG23 -0.08 0.01 0.06 -0.04 0.95 0.89 1pqxA10 MET 58 H -0.24 0.13 0.08 -0.55 8.47 7.89 1pqxA10 MET 58 HA -0.08 -0.02 0.36 -0.75 4.52 4.03 1pqxA10 MET 58 HB2 0.06 0.06 0.06 -0.04 2.15 2.29 1pqxA10 MET 58 HB3 0.04 -0.07 0.03 -0.04 2.03 1.99 1pqxA10 MET 58 HG2 0.11 -0.02 0.06 -0.04 2.63 2.74 1pqxA10 MET 58 HG3 0.04 -0.05 0.02 -0.04 2.56 2.53 1pqxA10 MET 58 HE3 0.05 -0.00 0.00 -0.04 2.10 2.11 1pqxA10 ASP 59 H 0.04 0.01 0.33 -0.55 8.40 8.23 1pqxA10 ASP 59 HA 0.03 0.22 0.87 -0.75 4.63 5.00 1pqxA10 ASP 59 HB2 0.04 0.25 0.38 -0.04 2.71 3.34 1pqxA10 ASP 59 HB3 0.03 -0.20 0.04 -0.04 2.70 2.54 1pqxA10 PHE 60 H -0.31 0.24 0.34 -0.55 8.34 8.05 1pqxA10 PHE 60 HA -0.03 0.36 1.06 -0.75 4.62 5.26 1pqxA10 PHE 60 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.09 1pqxA10 PHE 60 HB3 -0.02 -0.07 -0.07 -0.04 3.06 2.86 1pqxA10 PHE 60 HD2 -0.00 -0.06 -0.20 -0.04 7.28 6.97 1pqxA10 PHE 60 HE2 0.05 0.00 -0.12 -0.04 7.38 7.27 1pqxA10 PHE 60 HZ 0.11 0.01 -0.11 -0.04 7.32 7.30 1pqxA10 ILE 61 H 0.22 0.28 0.33 -0.55 8.25 8.53 1pqxA10 ILE 61 HA -0.08 0.24 1.02 -0.75 4.18 4.60 1pqxA10 ILE 61 HB 0.03 0.00 0.02 -0.04 1.89 1.90 1pqxA10 ILE 61 HG12 -0.19 0.09 -0.41 -0.04 1.49 0.93 1pqxA10 ILE 61 HG13 -0.09 0.12 -0.13 -0.04 1.21 1.07 1pqxA10 ILE 61 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 1pqxA10 ILE 61 HD13 -0.19 -0.00 -0.10 -0.04 0.88 0.55 1pqxA10 SER 62 H 0.15 0.51 0.25 -0.55 8.46 8.82 1pqxA10 SER 62 HA 0.21 0.34 0.99 -0.75 4.49 5.27 1pqxA10 SER 62 HB2 0.46 -0.04 0.01 -0.04 3.95 4.34 1pqxA10 SER 62 HB3 0.37 -0.07 0.19 -0.04 3.93 4.37 1pqxA10 VAL 63 H 0.17 0.60 0.25 -0.55 8.24 8.71 1pqxA10 VAL 63 HA 0.22 0.16 0.98 -0.75 4.13 4.73 1pqxA10 VAL 63 HB 0.30 -0.03 0.16 -0.04 2.12 2.52 1pqxA10 VAL 63 HG13 0.31 0.01 -0.07 -0.04 0.97 1.17 1pqxA10 VAL 63 HG23 0.17 0.02 -0.14 -0.04 0.95 0.95 1pqxA10 ASP 64 H 0.20 0.53 0.37 -0.55 8.40 8.95 1pqxA10 ASP 64 HA 0.26 0.26 1.14 -0.75 4.63 5.54 1pqxA10 ASP 64 HB2 0.10 0.08 0.00 -0.04 2.71 2.85 1pqxA10 ASP 64 HB3 0.15 -0.06 -0.06 -0.04 2.70 2.69 1pqxA10 LYS 65 H 0.05 0.80 0.41 -0.55 8.42 9.13 1pqxA10 LYS 65 HA -0.06 -0.06 1.05 -0.75 4.32 4.49 1pqxA10 LYS 65 HB2 -0.30 0.10 0.11 -0.04 1.87 1.75 1pqxA10 LYS 65 HB3 -0.35 -0.09 -0.16 -0.04 1.79 1.15 1pqxA10 LYS 65 HG2 -1.09 -0.09 -0.11 -0.04 1.46 0.13 1pqxA10 LYS 65 HG3 -0.33 0.11 -0.11 -0.04 1.46 1.10 1pqxA10 LYS 65 HD2 -0.48 0.24 -0.20 -0.04 1.69 1.21 1pqxA10 LYS 65 HD3 -0.99 -0.08 -0.29 -0.04 1.68 0.28 1pqxA10 LYS 65 HE2 -0.68 0.09 -0.21 -0.04 2.99 2.15 1pqxA10 LYS 65 HE3 -2.78 -0.20 -0.30 -0.04 2.99 -0.34 1pqxA10 GLU 66 H -0.14 0.43 0.24 -0.55 8.60 8.59 1pqxA10 GLU 66 HA -0.04 0.17 0.79 -0.75 4.29 4.46 1pqxA10 GLU 66 HB2 -0.07 -0.01 0.11 -0.04 2.09 2.08 1pqxA10 GLU 66 HB3 -0.04 -0.19 0.23 -0.04 1.99 1.95 1pqxA10 GLU 66 HG2 -0.04 -0.00 -0.16 -0.04 2.34 2.10 1pqxA10 GLU 66 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 1pqxA10 ASN 67 H -0.04 0.05 0.21 -0.55 8.53 8.21 1pqxA10 ASN 67 HA -0.05 0.28 0.72 -0.75 4.76 4.96 1pqxA10 ASN 67 HB2 -0.02 -0.11 0.20 -0.04 2.88 2.92 1pqxA10 ASN 67 HB3 -0.02 0.04 0.04 -0.04 2.79 2.81 1pqxA10 ASN 67 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1pqxA10 ASN 67 HD22 0.02 0.02 0.05 -0.04 7.74 7.78 1pqxA10 ASP 68 H -0.04 -0.01 0.13 -0.55 8.40 7.93 1pqxA10 ASP 68 HA -0.04 0.05 0.37 -0.75 4.63 4.26 1pqxA10 ASP 68 HB2 -0.03 0.03 0.04 -0.04 2.71 2.71 1pqxA10 ASP 68 HB3 -0.03 -0.02 0.14 -0.04 2.70 2.75 1pqxA10 ALA 69 H -0.10 -0.10 -0.63 -0.55 8.40 7.03 1pqxA10 ALA 69 HA -0.09 0.09 0.59 -0.75 4.34 4.18 1pqxA10 ALA 69 HB3 -0.15 0.01 0.06 -0.04 1.41 1.28 1pqxA10 ASN 70 H -0.14 0.12 0.17 -0.55 8.53 8.14 1pqxA10 ASN 70 HA -0.23 0.33 0.83 -0.75 4.76 4.93 1pqxA10 ASN 70 HB2 -0.04 -0.01 0.01 -0.04 2.88 2.80 1pqxA10 ASN 70 HB3 -0.00 -0.23 0.12 -0.04 2.79 2.64 1pqxA10 ASN 70 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.86 1pqxA10 ASN 70 HD22 -0.03 0.06 -0.04 -0.04 7.74 7.69 1pqxA10 TRP 71 H 0.07 0.21 0.17 -0.55 7.97 7.87 1pqxA10 TRP 71 HA 0.04 0.20 0.68 -0.75 4.62 4.78 1pqxA10 TRP 71 HB2 0.04 -0.02 0.18 -0.04 3.23 3.39 1pqxA10 TRP 71 HB3 0.04 0.05 -0.00 -0.04 3.23 3.28 1pqxA10 TRP 71 HD1 0.12 0.02 -0.00 -0.04 7.22 7.31 1pqxA10 TRP 71 HE1 0.12 -0.09 -0.20 -0.04 10.20 9.99 1pqxA10 TRP 71 HE3 0.05 -0.11 0.00 -0.04 7.59 7.49 1pqxA10 TRP 71 HZ2 0.06 -0.04 -0.32 -0.04 7.44 7.09 1pqxA10 TRP 71 HZ3 0.06 -0.00 -0.10 -0.04 7.13 7.05 1pqxA10 TRP 71 HH2 0.06 0.23 -0.08 -0.04 7.19 7.36 1pqxA10 GLU 72 H 0.22 0.15 0.12 -0.55 8.60 8.54 1pqxA10 GLU 72 HA 0.12 0.09 0.35 -0.75 4.29 4.10 1pqxA10 GLU 72 HB2 0.06 0.04 -0.02 -0.04 2.09 2.13 1pqxA10 GLU 72 HB3 0.06 0.07 0.10 -0.04 1.99 2.19 1pqxA10 GLU 72 HG2 0.11 -0.08 0.14 -0.04 2.34 2.47 1pqxA10 GLU 72 HG3 0.06 0.08 0.05 -0.04 2.34 2.49 1pqxA10 THR 73 H 0.07 -0.14 -1.05 -0.55 8.28 6.61 1pqxA10 THR 73 HA 0.03 0.16 0.57 -0.75 4.39 4.39 1pqxA10 THR 73 HB -0.02 -0.08 -0.03 -0.04 4.32 4.15 1pqxA10 THR 73 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.08 1pqxA10 VAL 74 H 0.06 0.15 -0.08 -0.55 8.24 7.81 1pqxA10 VAL 74 HA 0.04 0.09 0.50 -0.75 4.13 4.02 1pqxA10 VAL 74 HB -0.03 0.25 0.32 -0.04 2.12 2.62 1pqxA10 VAL 74 HG13 0.29 -0.03 -0.16 -0.04 0.97 1.03 1pqxA10 VAL 74 HG23 -0.06 -0.00 -0.04 -0.04 0.95 0.80 1pqxA10 LEU 75 H 0.23 1.12 0.10 -0.55 8.37 9.27 1pqxA10 LEU 75 HA 0.18 -0.04 0.34 -0.75 4.35 4.08 1pqxA10 LEU 75 HB2 0.16 0.10 -0.01 -0.04 1.64 1.85 1pqxA10 LEU 75 HB3 0.09 0.02 -0.08 -0.04 1.64 1.63 1pqxA10 LEU 75 HG 0.10 -0.04 -0.10 -0.04 1.64 1.55 1pqxA10 LEU 75 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 1pqxA10 LEU 75 HD23 0.27 0.02 -0.02 -0.04 0.89 1.12 1pqxA10 PRO 76 HA 0.04 0.00 0.28 -0.51 4.44 4.25 1pqxA10 PRO 76 HB2 0.03 0.05 -0.08 -0.04 2.28 2.23 1pqxA10 PRO 76 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1pqxA10 PRO 76 HG2 0.04 0.30 -0.03 -0.04 2.03 2.30 1pqxA10 PRO 76 HG3 0.04 0.07 0.12 -0.04 2.03 2.22 1pqxA10 PRO 76 HD2 0.09 -0.05 -0.60 -0.04 3.68 3.08 1pqxA10 PRO 76 HD3 0.07 0.05 0.04 -0.04 3.65 3.77 1pqxA10 LYS 77 H 0.05 0.29 -0.72 -0.55 8.42 7.49 1pqxA10 LYS 77 HA 0.02 0.06 0.59 -0.75 4.32 4.23 1pqxA10 LYS 77 HB2 0.04 0.15 0.15 -0.04 1.87 2.16 1pqxA10 LYS 77 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 1pqxA10 LYS 77 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1pqxA10 LYS 77 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 1pqxA10 LYS 77 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 1pqxA10 LYS 77 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1pqxA10 LYS 77 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1pqxA10 LYS 77 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1pqxA10 VAL 78 H 0.08 0.68 0.17 -0.55 8.24 8.61 1pqxA10 VAL 78 HA 0.01 -0.01 0.38 -0.75 4.13 3.76 1pqxA10 VAL 78 HB 0.16 0.04 0.14 -0.04 2.12 2.42 1pqxA10 VAL 78 HG13 0.24 -0.02 -0.17 -0.04 0.97 0.99 1pqxA10 VAL 78 HG23 0.17 -0.00 -0.01 -0.04 0.95 1.07 1pqxA10 GLU 79 H 0.08 0.78 -0.06 -0.55 8.60 8.85 1pqxA10 GLU 79 HA 0.17 -0.01 0.31 -0.75 4.29 4.01 1pqxA10 GLU 79 HB2 0.07 0.01 -0.04 -0.04 2.09 2.09 1pqxA10 GLU 79 HB3 0.04 0.07 -0.10 -0.04 1.99 1.96 1pqxA10 GLU 79 HG2 0.07 0.02 -0.09 -0.04 2.34 2.30 1pqxA10 GLU 79 HG3 0.08 -0.03 0.00 -0.04 2.34 2.36 1pqxA10 ALA 80 H -0.00 0.30 -0.54 -0.55 8.40 7.60 1pqxA10 ALA 80 HA -0.02 -0.07 0.29 -0.75 4.34 3.79 1pqxA10 ALA 80 HB3 -0.01 0.05 0.10 -0.04 1.41 1.52 1pqxA10 VAL 81 H -0.20 0.44 -0.47 -0.55 8.24 7.46 1pqxA10 VAL 81 HA -0.28 -0.05 0.36 -0.75 4.13 3.40 1pqxA10 VAL 81 HB -1.48 0.03 0.11 -0.04 2.12 0.74 1pqxA10 VAL 81 HG13 -0.49 -0.03 -0.28 -0.04 0.97 0.14 1pqxA10 VAL 81 HG23 -0.21 0.03 0.10 -0.04 0.95 0.83 1pqxA10 PHE 82 H -0.69 0.26 -0.11 -0.55 8.34 7.25 1pqxA10 PHE 82 HA -0.11 0.08 0.55 -0.75 4.62 4.39 1pqxA10 PHE 82 HB2 -0.03 -0.03 0.23 -0.04 3.15 3.28 1pqxA10 PHE 82 HB3 -0.04 0.14 0.20 -0.04 3.06 3.32 1pqxA10 PHE 82 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 1pqxA10 PHE 82 HE2 -0.01 -0.04 -0.11 -0.04 7.38 7.18 1pqxA10 PHE 82 HZ -0.01 -0.05 -0.09 -0.04 7.32 7.13 1pqxA10 GLU 83 H -0.19 0.48 -0.71 -0.55 8.60 7.63 1pqxA10 GLU 83 HA -0.02 0.09 0.61 -0.75 4.29 4.21 1pqxA10 GLU 83 HB2 -0.03 0.06 -0.01 -0.04 2.09 2.08 1pqxA10 GLU 83 HB3 0.00 -0.15 0.05 -0.04 1.99 1.85 1pqxA10 GLU 83 HG2 0.03 0.07 0.20 -0.04 2.34 2.60 1pqxA10 GLU 83 HG3 0.05 0.14 -0.39 -0.04 2.34 2.10 1pqxA10 LEU 84 H -0.08 0.42 0.20 -0.55 8.37 8.36 1pqxA10 LEU 84 HA -0.04 0.00 0.33 -0.75 4.35 3.89 1pqxA10 LEU 84 HB2 -0.35 0.11 -0.37 -0.04 1.64 0.99 1pqxA10 LEU 84 HB3 -0.30 -0.06 0.18 -0.04 1.64 1.42 1pqxA10 LEU 84 HG -0.55 -0.07 0.03 -0.04 1.64 1.01 1pqxA10 LEU 84 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.92 1pqxA10 LEU 84 HD23 -0.27 -0.01 0.08 -0.04 0.89 0.64 1pqxA10 GLU 85 H -0.02 -0.07 -0.95 -0.55 8.60 7.01 1pqxA10 GLU 85 HA -0.07 0.06 0.46 -0.75 4.29 3.99 1pqxA10 GLU 85 HB2 0.07 -0.06 0.03 -0.04 2.09 2.09 1pqxA10 GLU 85 HB3 0.10 -0.02 -0.11 -0.04 1.99 1.92 1pqxA10 GLU 85 HG2 0.00 0.02 -0.01 -0.04 2.34 2.32 1pqxA10 GLU 85 HG3 0.00 0.13 -0.01 -0.04 2.34 2.42 1pqxA10 HIS 86 H -0.01 0.20 0.21 -0.55 8.41 8.27 1pqxA10 HIS 86 HA 0.02 0.12 0.82 -0.75 4.63 4.84 1pqxA10 HIS 86 HB2 0.03 0.02 0.07 -0.04 3.26 3.34 1pqxA10 HIS 86 HB3 0.11 -0.05 0.04 -0.04 3.20 3.26 1pqxA10 HIS 86 HD2 0.02 -0.04 -0.00 -0.04 6.97 6.90 1pqxA10 HIS 86 HE1 -0.01 -0.07 -0.14 -0.04 7.75 7.49 1pqxA10 HIS 87 H -0.05 0.14 0.10 -0.55 8.41 8.05 1pqxA10 HIS 87 HA -0.46 0.02 0.30 -0.75 4.63 3.75 1pqxA10 HIS 87 HB2 -0.07 0.11 -0.27 -0.04 3.26 3.00 1pqxA10 HIS 87 HB3 -0.27 -0.00 0.17 -0.04 3.20 3.06 1pqxA10 HIS 87 HD2 -0.06 -0.05 -0.02 -0.04 6.97 6.79 1pqxA10 HIS 87 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.69 1pqxA10 HIS 88 H -0.85 0.08 -0.14 -0.55 8.41 6.95 1pqxA10 HIS 88 HA -0.09 0.12 0.38 -0.75 4.63 4.30 1pqxA10 HIS 88 HB2 -1.14 -0.03 0.03 -0.04 3.26 2.08 1pqxA10 HIS 88 HB3 -0.28 0.07 -0.06 -0.04 3.20 2.89 1pqxA10 HIS 88 HD2 -0.13 0.10 -0.01 -0.04 6.97 6.89 1pqxA10 HIS 88 HE1 -0.15 0.02 0.03 -0.04 7.75 7.61 1pqxA10 HIS 89 H 0.10 0.35 0.18 -0.55 8.41 8.50 1pqxA10 HIS 89 HA 0.04 0.16 0.58 -0.75 4.63 4.65 1pqxA10 HIS 89 HB2 0.09 0.03 0.17 -0.04 3.26 3.51 1pqxA10 HIS 89 HB3 0.08 -0.02 0.16 -0.04 3.20 3.37 1pqxA10 HIS 89 HD2 0.07 0.02 0.02 -0.04 6.97 7.04 1pqxA10 HIS 89 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1pqxA10 HIS 90 H 0.10 0.36 -0.54 -0.55 8.41 7.78 1pqxA10 HIS 90 HA -0.01 0.03 0.43 -0.75 4.63 4.32 1pqxA10 HIS 90 HB2 -0.09 0.04 0.04 -0.04 3.26 3.22 1pqxA10 HIS 90 HB3 -0.30 -0.02 -0.02 -0.04 3.20 2.82 1pqxA10 HIS 90 HD2 -0.08 0.01 -0.03 -0.04 6.97 6.83 1pqxA10 HIS 90 HE1 0.07 0.03 -0.08 -0.04 7.75 7.73 1pqxA10 HIS 91 H 0.01 0.12 0.09 -0.55 8.41 8.09 1pqxA10 HIS 91 HA 0.07 0.10 0.13 -0.75 4.63 4.18 1pqxA10 HIS 91 HB2 0.03 0.02 0.07 -0.04 3.26 3.34 1pqxA10 HIS 91 HB3 0.04 0.03 0.09 -0.04 3.20 3.32 1pqxA10 HIS 91 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 1pqxA10 HIS 91 HE1 -0.04 0.02 0.00 -0.04 7.75 7.69