============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 -5.996 -10.131 -5.255 -99.200 -91.000 TYR 16 0.840 -0.252 6.573 3.144 -99.200 -91.000 PHE 19 1.000 -5.495 5.413 -4.239 -99.200 -91.000 TRP 29 1.040 -16.493 -3.893 -5.916 -99.200 -91.000 TRP6 29 1.020 -16.194 -3.325 -8.186 -99.200 -91.000 PHE 45 1.000 -1.466 -4.211 5.884 -99.200 -91.000 HIS 52 0.900 1.513 -12.606 1.437 -99.200 -91.000 TRP 62 1.040 -0.248 11.901 -1.127 -99.200 -91.000 TRP6 62 1.020 1.372 11.624 0.566 -99.200 -91.000 PHE 68 1.000 5.011 6.605 -2.517 -99.200 -91.000 HIS 69 0.900 11.315 11.046 -1.740 -99.200 -91.000 TRP 84 1.040 -0.924 -6.516 -7.568 -99.200 -91.000 TRP6 84 1.020 -2.417 -6.855 -5.773 -99.200 -91.000 TYR 92 0.840 -11.817 -13.073 -11.104 -99.200 -91.000 TYR 100 0.840 1.275 -3.869 -12.443 -99.200 -91.000 HIS 107 0.900 17.538 5.729 -14.112 -99.200 -91.000 HIS 109 0.900 23.127 0.159 -6.107 -99.200 -91.000 TYR 110 0.840 18.370 -5.460 -8.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqaA4 GLY 1 HA2 0.12 0.06 0.30 -0.51 4.01 3.98 1oqaA4 GLY 1 HA3 0.06 -0.08 0.21 -0.51 4.01 3.68 1oqaA4 SER 2 H 0.02 0.08 0.10 -0.55 8.46 8.11 1oqaA4 SER 2 HA 0.02 0.09 0.38 -0.75 4.49 4.23 1oqaA4 SER 2 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1oqaA4 SER 2 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1oqaA4 GLN 3 H 0.02 0.11 0.08 -0.55 8.47 8.14 1oqaA4 GLN 3 HA 0.01 0.17 0.51 -0.75 4.36 4.31 1oqaA4 GLN 3 HB2 0.02 -0.04 0.19 -0.04 2.15 2.27 1oqaA4 GLN 3 HB3 0.02 0.04 0.19 -0.04 2.02 2.22 1oqaA4 GLN 3 HG2 0.03 0.03 0.03 -0.04 2.40 2.44 1oqaA4 GLN 3 HG3 0.02 0.02 -0.00 -0.04 2.39 2.39 1oqaA4 GLN 3 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 1oqaA4 GLN 3 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 1oqaA4 ASP 4 H -0.00 0.49 -0.32 -0.55 8.40 8.02 1oqaA4 ASP 4 HA -0.00 0.20 0.88 -0.75 4.63 4.95 1oqaA4 ASP 4 HB2 -0.01 -0.08 -0.14 -0.04 2.71 2.45 1oqaA4 ASP 4 HB3 -0.02 0.03 -0.10 -0.04 2.70 2.58 1oqaA4 ARG 5 H -0.02 0.05 0.05 -0.55 8.46 7.99 1oqaA4 ARG 5 HA -0.02 0.20 0.79 -0.75 4.34 4.57 1oqaA4 ARG 5 HB2 -0.07 -0.07 -0.05 -0.04 1.90 1.67 1oqaA4 ARG 5 HB3 -0.08 0.03 -0.05 -0.04 1.80 1.66 1oqaA4 ARG 5 HG2 -0.03 0.07 0.09 -0.04 1.67 1.76 1oqaA4 ARG 5 HG3 -0.04 -0.04 -0.10 -0.04 1.67 1.46 1oqaA4 ARG 5 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.04 1oqaA4 ARG 5 HD3 -0.08 -0.00 -0.09 -0.04 3.22 3.01 1oqaA4 LYS 6 H -0.06 0.08 0.09 -0.55 8.42 7.97 1oqaA4 LYS 6 HA 0.01 0.04 0.41 -0.75 4.32 4.02 1oqaA4 LYS 6 HB2 0.05 0.10 0.26 -0.04 1.87 2.23 1oqaA4 LYS 6 HB3 0.02 0.07 -0.43 -0.04 1.79 1.41 1oqaA4 LYS 6 HG2 0.00 -0.24 -0.30 -0.04 1.46 0.88 1oqaA4 LYS 6 HG3 0.02 -0.04 -0.18 -0.04 1.46 1.22 1oqaA4 LYS 6 HD2 -0.01 -0.13 -0.34 -0.04 1.69 1.17 1oqaA4 LYS 6 HD3 0.01 0.33 -0.05 -0.04 1.68 1.93 1oqaA4 LYS 6 HE2 0.01 0.02 -0.50 -0.04 2.99 2.48 1oqaA4 LYS 6 HE3 0.02 -0.14 -0.07 -0.04 2.99 2.76 1oqaA4 ILE 7 H 0.08 0.13 0.17 -0.55 8.25 8.07 1oqaA4 ILE 7 HA 0.06 0.09 0.34 -0.75 4.18 3.92 1oqaA4 ILE 7 HB 0.21 -0.22 0.01 -0.04 1.89 1.85 1oqaA4 ILE 7 HG12 0.30 0.03 0.08 -0.04 1.49 1.87 1oqaA4 ILE 7 HG13 0.04 0.10 -0.00 -0.04 1.21 1.32 1oqaA4 ILE 7 HG23 0.04 0.05 -0.26 -0.04 0.93 0.72 1oqaA4 ILE 7 HD13 0.02 -0.05 -0.22 -0.04 0.88 0.60 1oqaA4 PHE 8 H 0.23 0.62 -0.18 -0.55 8.34 8.45 1oqaA4 PHE 8 HA 0.06 0.08 0.64 -0.75 4.62 4.64 1oqaA4 PHE 8 HB2 0.04 -0.04 -0.52 -0.04 3.15 2.59 1oqaA4 PHE 8 HB3 0.09 0.02 -0.44 -0.04 3.06 2.69 1oqaA4 PHE 8 HD2 0.07 -0.07 -0.52 -0.04 7.28 6.72 1oqaA4 PHE 8 HE2 -0.09 -0.07 -0.22 -0.04 7.38 6.96 1oqaA4 PHE 8 HZ -1.14 -0.06 -0.16 -0.04 7.32 5.93 1oqaA4 ARG 9 H 0.17 -0.02 0.11 -0.55 8.46 8.17 1oqaA4 ARG 9 HA 0.08 -0.12 0.45 -0.75 4.34 3.99 1oqaA4 ARG 9 HB2 0.05 0.41 0.12 -0.04 1.90 2.44 1oqaA4 ARG 9 HB3 0.06 0.07 -0.07 -0.04 1.80 1.82 1oqaA4 ARG 9 HG2 0.04 -0.04 -0.11 -0.04 1.67 1.52 1oqaA4 ARG 9 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 1oqaA4 ARG 9 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 1oqaA4 ARG 9 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1oqaA4 GLY 10 H 0.10 0.06 0.12 -0.55 8.43 8.17 1oqaA4 GLY 10 HA2 0.09 -0.11 0.40 -0.51 4.01 3.87 1oqaA4 GLY 10 HA3 0.07 0.28 0.74 -0.51 4.01 4.59 1oqaA4 LEU 11 H 0.15 0.21 0.21 -0.55 8.37 8.40 1oqaA4 LEU 11 HA 0.14 0.01 0.87 -0.75 4.35 4.62 1oqaA4 LEU 11 HB2 0.31 0.15 -0.33 -0.04 1.64 1.72 1oqaA4 LEU 11 HB3 0.34 -0.18 -0.15 -0.04 1.64 1.62 1oqaA4 LEU 11 HG 0.12 0.06 0.12 -0.04 1.64 1.91 1oqaA4 LEU 11 HD13 -0.27 0.03 -0.15 -0.04 0.93 0.50 1oqaA4 LEU 11 HD23 0.12 -0.03 -0.11 -0.04 0.89 0.83 1oqaA4 GLU 12 H 0.14 0.78 0.23 -0.55 8.60 9.19 1oqaA4 GLU 12 HA 0.20 0.14 0.95 -0.75 4.29 4.83 1oqaA4 GLU 12 HB2 0.19 -0.02 -0.06 -0.04 2.09 2.16 1oqaA4 GLU 12 HB3 0.38 0.00 -0.05 -0.04 1.99 2.28 1oqaA4 GLU 12 HG2 0.15 0.08 -0.04 -0.04 2.34 2.49 1oqaA4 GLU 12 HG3 0.14 -0.07 -0.50 -0.04 2.34 1.87 1oqaA4 ILE 13 H 0.23 0.35 0.13 -0.55 8.25 8.41 1oqaA4 ILE 13 HA 0.24 0.38 0.99 -0.75 4.18 5.04 1oqaA4 ILE 13 HB 0.29 -0.06 -0.06 -0.04 1.89 2.01 1oqaA4 ILE 13 HG12 0.27 0.04 -0.20 -0.04 1.49 1.55 1oqaA4 ILE 13 HG13 0.25 -0.06 -0.61 -0.04 1.21 0.75 1oqaA4 ILE 13 HG23 0.20 0.00 -0.33 -0.04 0.93 0.76 1oqaA4 ILE 13 HD13 0.65 -0.00 -0.20 -0.04 0.88 1.29 1oqaA4 CYS 14 H 0.26 0.53 0.28 -0.55 8.50 9.02 1oqaA4 CYS 14 HA 0.11 0.13 0.91 -0.75 4.58 4.98 1oqaA4 CYS 14 HB2 0.03 0.05 -0.12 -0.04 2.97 2.89 1oqaA4 CYS 14 HB3 -0.14 0.02 -0.07 -0.04 2.97 2.75 1oqaA4 CYS 15 H 0.17 0.24 0.10 -0.55 8.50 8.47 1oqaA4 CYS 15 HA 0.39 0.12 0.84 -0.75 4.58 5.17 1oqaA4 CYS 15 HB2 0.58 0.08 -0.03 -0.04 2.97 3.56 1oqaA4 CYS 15 HB3 0.24 -0.06 -0.03 -0.04 2.97 3.08 1oqaA4 TYR 16 H 0.30 0.46 0.19 -0.55 8.29 8.69 1oqaA4 TYR 16 HA 0.11 0.09 0.76 -0.75 4.56 4.76 1oqaA4 TYR 16 HB2 0.07 -0.02 0.05 -0.04 3.06 3.12 1oqaA4 TYR 16 HB3 0.07 0.04 0.16 -0.04 2.98 3.21 1oqaA4 TYR 16 HD2 0.10 -0.01 -0.03 -0.04 7.15 7.17 1oqaA4 TYR 16 HE2 0.25 0.01 0.00 -0.04 6.85 7.06 1oqaA4 GLY 17 H -0.40 0.12 0.10 -0.55 8.43 7.71 1oqaA4 GLY 17 HA2 0.01 0.08 0.37 -0.51 4.01 3.97 1oqaA4 GLY 17 HA3 0.17 0.05 0.57 -0.51 4.01 4.28 1oqaA4 PRO 18 HA 0.19 0.10 0.31 -0.51 4.44 4.53 1oqaA4 PRO 18 HB2 0.10 0.05 -0.14 -0.04 2.28 2.25 1oqaA4 PRO 18 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 1oqaA4 PRO 18 HG2 -0.07 0.34 0.05 -0.04 2.03 2.30 1oqaA4 PRO 18 HG3 -0.11 0.02 0.05 -0.04 2.03 1.95 1oqaA4 PRO 18 HD2 0.19 0.03 -0.00 -0.04 3.68 3.86 1oqaA4 PRO 18 HD3 -0.25 0.09 0.17 -0.04 3.65 3.62 1oqaA4 PHE 19 H 0.04 0.01 -0.66 -0.55 8.34 7.17 1oqaA4 PHE 19 HA 0.10 0.18 0.34 -0.75 4.62 4.49 1oqaA4 PHE 19 HB2 0.07 0.09 0.15 -0.04 3.15 3.42 1oqaA4 PHE 19 HB3 0.06 -0.08 0.06 -0.04 3.06 3.06 1oqaA4 PHE 19 HD2 0.08 -0.10 -0.26 -0.04 7.28 6.96 1oqaA4 PHE 19 HE2 0.10 -0.01 -0.23 -0.04 7.38 7.19 1oqaA4 PHE 19 HZ 0.13 -0.13 -0.17 -0.04 7.32 7.11 1oqaA4 THR 20 H 0.26 0.52 0.26 -0.55 8.28 8.77 1oqaA4 THR 20 HA 0.11 0.10 0.55 -0.75 4.39 4.40 1oqaA4 THR 20 HB 0.07 0.05 -0.01 -0.04 4.32 4.39 1oqaA4 THR 20 HG23 0.10 0.01 -0.23 -0.04 1.22 1.07 1oqaA4 ASN 21 H 0.08 -0.01 0.16 -0.55 8.53 8.20 1oqaA4 ASN 21 HA 0.05 0.11 0.34 -0.75 4.76 4.50 1oqaA4 ASN 21 HB2 0.04 0.05 -0.45 -0.04 2.88 2.48 1oqaA4 ASN 21 HB3 0.03 -0.03 0.16 -0.04 2.79 2.91 1oqaA4 ASN 21 HD21 0.02 -0.04 0.08 -0.04 7.03 7.05 1oqaA4 ASN 21 HD22 0.02 -0.01 0.06 -0.04 7.74 7.77 1oqaA4 MET 22 H 0.04 0.07 0.07 -0.55 8.47 8.11 1oqaA4 MET 22 HA -0.00 0.11 0.48 -0.75 4.52 4.35 1oqaA4 MET 22 HB2 0.01 -0.06 -0.17 -0.04 2.15 1.89 1oqaA4 MET 22 HB3 -0.01 -0.04 -0.00 -0.04 2.03 1.94 1oqaA4 MET 22 HG2 -0.01 -0.02 0.26 -0.04 2.63 2.82 1oqaA4 MET 22 HG3 0.01 0.15 0.04 -0.04 2.56 2.72 1oqaA4 MET 22 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 1oqaA4 PRO 23 HA -0.09 -0.02 0.42 -0.51 4.44 4.24 1oqaA4 PRO 23 HB2 -0.23 0.07 0.14 -0.04 2.28 2.22 1oqaA4 PRO 23 HB3 -0.05 0.07 0.10 -0.04 2.02 2.09 1oqaA4 PRO 23 HG2 0.06 0.02 0.15 -0.04 2.03 2.21 1oqaA4 PRO 23 HG3 0.04 0.12 0.07 -0.04 2.03 2.22 1oqaA4 PRO 23 HD2 0.04 -0.23 0.23 -0.04 3.68 3.68 1oqaA4 PRO 23 HD3 0.01 0.22 0.13 -0.04 3.65 3.97 1oqaA4 THR 24 H -0.11 0.03 0.42 -0.55 8.28 8.07 1oqaA4 THR 24 HA -0.41 0.21 0.61 -0.75 4.39 4.05 1oqaA4 THR 24 HB -0.01 0.03 -0.05 -0.04 4.32 4.25 1oqaA4 THR 24 HG23 0.10 0.05 -0.06 -0.04 1.22 1.27 1oqaA4 ASP 25 H -0.03 0.29 0.28 -0.55 8.40 8.38 1oqaA4 ASP 25 HA 0.03 0.21 0.67 -0.75 4.63 4.78 1oqaA4 ASP 25 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 1oqaA4 ASP 25 HB3 -0.00 0.07 0.11 -0.04 2.70 2.84 1oqaA4 GLN 26 H 0.00 -0.01 0.09 -0.55 8.47 8.00 1oqaA4 GLN 26 HA 0.24 0.20 0.51 -0.75 4.36 4.55 1oqaA4 GLN 26 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 1oqaA4 GLN 26 HB3 0.09 0.02 -0.06 -0.04 2.02 2.02 1oqaA4 GLN 26 HG2 0.34 0.02 0.07 -0.04 2.40 2.79 1oqaA4 GLN 26 HG3 -0.08 0.04 0.02 -0.04 2.39 2.34 1oqaA4 GLN 26 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1oqaA4 GLN 26 HE22 0.02 0.04 -0.03 -0.04 7.69 7.67 1oqaA4 LEU 27 H -0.00 -0.01 -0.46 -0.55 8.37 7.35 1oqaA4 LEU 27 HA 0.02 0.13 0.42 -0.75 4.35 4.17 1oqaA4 LEU 27 HB2 -0.16 -0.05 -0.12 -0.04 1.64 1.26 1oqaA4 LEU 27 HB3 -0.09 0.15 -0.06 -0.04 1.64 1.60 1oqaA4 LEU 27 HG -0.01 0.07 -0.10 -0.04 1.64 1.55 1oqaA4 LEU 27 HD13 0.14 0.01 -0.32 -0.04 0.93 0.73 1oqaA4 LEU 27 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 1oqaA4 GLU 28 H 0.06 0.31 -0.20 -0.55 8.60 8.23 1oqaA4 GLU 28 HA 0.10 0.08 0.33 -0.75 4.29 4.05 1oqaA4 GLU 28 HB2 0.10 -0.01 0.03 -0.04 2.09 2.17 1oqaA4 GLU 28 HB3 0.10 0.04 0.09 -0.04 1.99 2.18 1oqaA4 GLU 28 HG2 0.06 0.26 0.23 -0.04 2.34 2.85 1oqaA4 GLU 28 HG3 0.12 0.08 0.09 -0.04 2.34 2.59 1oqaA4 TRP 29 H 0.25 0.15 -0.63 -0.55 7.97 7.20 1oqaA4 TRP 29 HA -0.01 0.09 0.44 -0.75 4.62 4.38 1oqaA4 TRP 29 HB2 -0.02 0.03 0.08 -0.04 3.23 3.27 1oqaA4 TRP 29 HB3 -0.04 0.00 0.16 -0.04 3.23 3.31 1oqaA4 TRP 29 HD1 -0.03 -0.00 -0.02 -0.04 7.22 7.13 1oqaA4 TRP 29 HE1 -0.04 0.02 -0.05 -0.04 10.20 10.09 1oqaA4 TRP 29 HE3 -0.06 0.14 0.14 -0.04 7.59 7.77 1oqaA4 TRP 29 HZ2 -0.05 0.02 -0.03 -0.04 7.44 7.34 1oqaA4 TRP 29 HZ3 -0.06 -0.03 -0.01 -0.04 7.13 6.99 1oqaA4 TRP 29 HH2 -0.06 0.01 -0.02 -0.04 7.19 7.08 1oqaA4 MET 30 H -0.02 0.40 -0.20 -0.55 8.47 8.10 1oqaA4 MET 30 HA -1.22 0.07 0.34 -0.75 4.52 2.96 1oqaA4 MET 30 HB2 -0.18 0.06 0.17 -0.04 2.15 2.16 1oqaA4 MET 30 HB3 -0.38 -0.00 -0.07 -0.04 2.03 1.53 1oqaA4 MET 30 HG2 -0.86 0.01 0.03 -0.04 2.63 1.76 1oqaA4 MET 30 HG3 -0.03 0.22 0.10 -0.04 2.56 2.81 1oqaA4 MET 30 HE3 -0.02 -0.02 -0.12 -0.04 2.10 1.90 1oqaA4 VAL 31 H -0.13 0.50 -0.28 -0.55 8.24 7.79 1oqaA4 VAL 31 HA -0.35 0.06 0.31 -0.75 4.13 3.39 1oqaA4 VAL 31 HB 0.26 -0.05 -0.14 -0.04 2.12 2.14 1oqaA4 VAL 31 HG13 0.23 0.03 -0.09 -0.04 0.97 1.11 1oqaA4 VAL 31 HG23 0.10 0.02 -0.07 -0.04 0.95 0.96 1oqaA4 GLN 32 H -0.08 0.43 -0.37 -0.55 8.47 7.90 1oqaA4 GLN 32 HA -0.00 0.19 0.38 -0.75 4.36 4.17 1oqaA4 GLN 32 HB2 0.02 0.17 0.29 -0.04 2.15 2.58 1oqaA4 GLN 32 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 1oqaA4 GLN 32 HG2 0.06 0.07 0.15 -0.04 2.40 2.63 1oqaA4 GLN 32 HG3 0.07 -0.15 -0.06 -0.04 2.39 2.20 1oqaA4 GLN 32 HE21 0.07 0.03 0.09 -0.04 6.97 7.12 1oqaA4 GLN 32 HE22 0.08 -0.01 0.03 -0.04 7.69 7.75 1oqaA4 LEU 33 H -0.39 0.51 -0.36 -0.55 8.37 7.59 1oqaA4 LEU 33 HA -0.16 0.06 0.48 -0.75 4.35 3.97 1oqaA4 LEU 33 HB2 -0.73 -0.02 0.07 -0.04 1.64 0.91 1oqaA4 LEU 33 HB3 -0.67 0.15 0.12 -0.04 1.64 1.20 1oqaA4 LEU 33 HG -0.26 0.03 0.02 -0.04 1.64 1.39 1oqaA4 LEU 33 HD13 -0.04 0.02 0.06 -0.04 0.93 0.94 1oqaA4 LEU 33 HD23 -0.45 -0.02 -0.00 -0.04 0.89 0.38 1oqaA4 CYS 34 H -0.42 0.33 -0.44 -0.55 8.50 7.42 1oqaA4 CYS 34 HA -0.15 0.12 0.75 -0.75 4.58 4.55 1oqaA4 CYS 34 HB2 -1.64 0.06 -0.01 -0.04 2.97 1.34 1oqaA4 CYS 34 HB3 -0.86 -0.14 0.05 -0.04 2.97 1.98 1oqaA4 GLY 35 H -0.14 0.33 -0.32 -0.55 8.43 7.74 1oqaA4 GLY 35 HA2 0.03 0.13 0.30 -0.51 4.01 3.96 1oqaA4 GLY 35 HA3 0.09 -0.15 0.95 -0.51 4.01 4.38 1oqaA4 ALA 36 H -0.00 0.21 0.19 -0.55 8.40 8.25 1oqaA4 ALA 36 HA 0.25 0.15 0.82 -0.75 4.34 4.81 1oqaA4 ALA 36 HB3 0.34 0.02 -0.31 -0.04 1.41 1.41 1oqaA4 SER 37 H 0.19 0.15 0.01 -0.55 8.46 8.26 1oqaA4 SER 37 HA 0.10 0.14 0.93 -0.75 4.49 4.90 1oqaA4 SER 37 HB2 0.12 0.17 0.04 -0.04 3.95 4.24 1oqaA4 SER 37 HB3 0.11 -0.05 -0.04 -0.04 3.93 3.91 1oqaA4 VAL 38 H 0.09 0.17 0.11 -0.55 8.24 8.06 1oqaA4 VAL 38 HA 0.11 0.21 0.57 -0.75 4.13 4.27 1oqaA4 VAL 38 HB 0.09 0.01 0.10 -0.04 2.12 2.28 1oqaA4 VAL 38 HG13 0.06 -0.01 0.08 -0.04 0.97 1.06 1oqaA4 VAL 38 HG23 0.08 -0.00 -0.08 -0.04 0.95 0.91 1oqaA4 VAL 39 H 0.08 0.33 0.04 -0.55 8.24 8.15 1oqaA4 VAL 39 HA -0.01 0.14 0.65 -0.75 4.13 4.16 1oqaA4 VAL 39 HB -0.27 -0.06 -0.11 -0.04 2.12 1.65 1oqaA4 VAL 39 HG13 -0.36 -0.01 -0.23 -0.04 0.97 0.33 1oqaA4 VAL 39 HG23 0.20 0.02 -0.36 -0.04 0.95 0.76 1oqaA4 LYS 40 H -0.02 0.24 0.12 -0.55 8.42 8.20 1oqaA4 LYS 40 HA 0.01 0.06 0.34 -0.75 4.32 3.98 1oqaA4 LYS 40 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.86 1oqaA4 LYS 40 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 1oqaA4 LYS 40 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1oqaA4 LYS 40 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1oqaA4 LYS 40 HD2 0.01 0.12 0.09 -0.04 1.69 1.87 1oqaA4 LYS 40 HD3 -0.01 -0.02 0.09 -0.04 1.68 1.70 1oqaA4 LYS 40 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 1oqaA4 LYS 40 HE3 0.02 0.00 0.02 -0.04 2.99 2.98 1oqaA4 GLU 41 H -0.13 0.13 -0.26 -0.55 8.60 7.80 1oqaA4 GLU 41 HA -0.06 0.22 0.50 -0.75 4.29 4.20 1oqaA4 GLU 41 HB2 -0.06 -0.02 -0.12 -0.04 2.09 1.85 1oqaA4 GLU 41 HB3 -0.06 -0.16 0.12 -0.04 1.99 1.85 1oqaA4 GLU 41 HG2 0.01 0.27 0.18 -0.04 2.34 2.76 1oqaA4 GLU 41 HG3 -0.01 -0.02 -0.27 -0.04 2.34 2.00 1oqaA4 LEU 42 H -0.12 0.21 0.12 -0.55 8.37 8.04 1oqaA4 LEU 42 HA -0.66 0.15 0.45 -0.75 4.35 3.53 1oqaA4 LEU 42 HB2 -0.05 0.05 0.11 -0.04 1.64 1.71 1oqaA4 LEU 42 HB3 0.06 -0.03 0.09 -0.04 1.64 1.72 1oqaA4 LEU 42 HG -0.09 -0.07 0.08 -0.04 1.64 1.51 1oqaA4 LEU 42 HD13 -0.14 0.02 -0.07 -0.04 0.93 0.69 1oqaA4 LEU 42 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1oqaA4 SER 43 H -0.08 0.06 -0.06 -0.55 8.46 7.83 1oqaA4 SER 43 HA 0.02 0.16 0.43 -0.75 4.49 4.34 1oqaA4 SER 43 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 1oqaA4 SER 43 HB3 -0.02 0.03 -0.09 -0.04 3.93 3.81 1oqaA4 SER 44 H -0.16 -0.04 -0.75 -0.55 8.46 6.96 1oqaA4 SER 44 HA -0.02 0.15 0.42 -0.75 4.49 4.29 1oqaA4 SER 44 HB2 -0.14 -0.12 0.01 -0.04 3.95 3.65 1oqaA4 SER 44 HB3 -0.06 0.01 0.04 -0.04 3.93 3.88 1oqaA4 PHE 45 H -0.09 0.17 -0.71 -0.55 8.34 7.16 1oqaA4 PHE 45 HA 0.02 -0.03 0.20 -0.75 4.62 4.05 1oqaA4 PHE 45 HB2 -0.01 0.15 0.04 -0.04 3.15 3.29 1oqaA4 PHE 45 HB3 -0.01 -0.11 0.08 -0.04 3.06 2.98 1oqaA4 PHE 45 HD2 -0.01 0.03 0.03 -0.04 7.28 7.29 1oqaA4 PHE 45 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.22 1oqaA4 PHE 45 HZ -0.02 0.15 -0.01 -0.04 7.32 7.39 1oqaA4 THR 46 H 0.21 0.06 0.01 -0.55 8.28 8.01 1oqaA4 THR 46 HA 0.08 -0.04 0.27 -0.75 4.39 3.95 1oqaA4 THR 46 HB 0.05 -0.01 0.00 -0.04 4.32 4.32 1oqaA4 THR 46 HG23 0.08 0.01 -0.27 -0.04 1.22 1.00 1oqaA4 LEU 47 H 0.08 0.06 -0.18 -0.55 8.37 7.79 1oqaA4 LEU 47 HA 0.05 0.14 0.68 -0.75 4.35 4.47 1oqaA4 LEU 47 HB2 0.07 -0.05 -0.11 -0.04 1.64 1.51 1oqaA4 LEU 47 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.58 1oqaA4 LEU 47 HG 0.05 0.43 -0.27 -0.04 1.64 1.81 1oqaA4 LEU 47 HD13 0.03 -0.06 -0.01 -0.04 0.93 0.85 1oqaA4 LEU 47 HD23 0.03 -0.05 0.04 -0.04 0.89 0.87 1oqaA4 GLY 48 H 0.04 0.27 -0.05 -0.55 8.43 8.14 1oqaA4 GLY 48 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 1oqaA4 GLY 48 HA3 0.04 0.11 0.80 -0.51 4.01 4.45 1oqaA4 THR 49 H 0.04 0.10 -0.05 -0.55 8.28 7.82 1oqaA4 THR 49 HA 0.02 0.21 0.85 -0.75 4.39 4.72 1oqaA4 THR 49 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 1oqaA4 THR 49 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1oqaA4 GLY 50 H 0.03 0.12 0.05 -0.55 8.43 8.08 1oqaA4 GLY 50 HA2 0.03 0.21 0.93 -0.51 4.01 4.67 1oqaA4 GLY 50 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1oqaA4 VAL 51 H 0.05 0.22 -0.04 -0.55 8.24 7.92 1oqaA4 VAL 51 HA 0.08 0.50 0.68 -0.75 4.13 4.64 1oqaA4 VAL 51 HB 0.10 -0.00 -0.40 -0.04 2.12 1.77 1oqaA4 VAL 51 HG13 0.08 -0.01 -0.37 -0.04 0.97 0.62 1oqaA4 VAL 51 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.77 1oqaA4 HIS 52 H 0.14 0.52 0.23 -0.55 8.41 8.75 1oqaA4 HIS 52 HA -0.06 0.18 0.82 -0.75 4.63 4.81 1oqaA4 HIS 52 HB2 -0.02 0.16 0.16 -0.04 3.26 3.52 1oqaA4 HIS 52 HB3 -0.06 -0.09 0.05 -0.04 3.20 3.06 1oqaA4 HIS 52 HD2 -0.08 -0.05 -0.01 -0.04 6.97 6.79 1oqaA4 HIS 52 HE1 -0.06 -0.04 0.04 -0.04 7.75 7.65 1oqaA4 PRO 53 HA -0.40 0.12 0.68 -0.51 4.44 4.32 1oqaA4 PRO 53 HB2 -1.17 0.02 0.02 -0.04 2.28 1.12 1oqaA4 PRO 53 HB3 -0.78 -0.08 0.12 -0.04 2.02 1.24 1oqaA4 PRO 53 HG2 -0.49 0.04 0.24 -0.04 2.03 1.77 1oqaA4 PRO 53 HG3 -0.34 0.05 0.15 -0.04 2.03 1.84 1oqaA4 PRO 53 HD2 -0.70 0.07 0.29 -0.04 3.68 3.31 1oqaA4 PRO 53 HD3 -0.18 0.24 0.32 -0.04 3.65 4.00 1oqaA4 ILE 54 H -0.10 0.88 0.57 -0.55 8.25 9.05 1oqaA4 ILE 54 HA -0.26 0.17 0.93 -0.75 4.18 4.27 1oqaA4 ILE 54 HB -0.06 -0.12 -0.06 -0.04 1.89 1.61 1oqaA4 ILE 54 HG12 -0.07 0.09 -0.37 -0.04 1.49 1.09 1oqaA4 ILE 54 HG13 -0.17 -0.04 -0.17 -0.04 1.21 0.78 1oqaA4 ILE 54 HG23 -0.61 0.00 0.03 -0.04 0.93 0.31 1oqaA4 ILE 54 HD13 -0.27 0.01 -0.21 -0.04 0.88 0.38 1oqaA4 VAL 55 H -0.15 0.58 0.33 -0.55 8.24 8.45 1oqaA4 VAL 55 HA 0.15 0.05 1.01 -0.75 4.13 4.58 1oqaA4 VAL 55 HB -0.01 0.04 -0.35 -0.04 2.12 1.76 1oqaA4 VAL 55 HG13 0.06 0.02 -0.04 -0.04 0.97 0.97 1oqaA4 VAL 55 HG23 0.16 0.01 -0.49 -0.04 0.95 0.60 1oqaA4 VAL 56 H 0.17 0.65 0.42 -0.55 8.24 8.93 1oqaA4 VAL 56 HA 0.12 0.34 1.25 -0.75 4.13 5.08 1oqaA4 VAL 56 HB 0.32 -0.04 0.07 -0.04 2.12 2.43 1oqaA4 VAL 56 HG13 0.39 0.04 -0.06 -0.04 0.97 1.30 1oqaA4 VAL 56 HG23 0.24 -0.02 -0.18 -0.04 0.95 0.95 1oqaA4 VAL 57 H 0.16 0.72 0.37 -0.55 8.24 8.94 1oqaA4 VAL 57 HA -0.07 0.33 0.73 -0.75 4.13 4.37 1oqaA4 VAL 57 HB 0.08 -0.10 0.06 -0.04 2.12 2.13 1oqaA4 VAL 57 HG13 0.34 0.04 -0.07 -0.04 0.97 1.24 1oqaA4 VAL 57 HG23 0.16 -0.02 -0.34 -0.04 0.95 0.71 1oqaA4 GLN 58 H -0.19 0.15 0.07 -0.55 8.47 7.95 1oqaA4 GLN 58 HA -0.08 0.05 0.38 -0.75 4.36 3.96 1oqaA4 GLN 58 HB2 0.18 0.14 -0.35 -0.04 2.15 2.08 1oqaA4 GLN 58 HB3 0.05 -0.08 0.17 -0.04 2.02 2.12 1oqaA4 GLN 58 HG2 0.10 -0.03 0.20 -0.04 2.40 2.62 1oqaA4 GLN 58 HG3 0.29 -0.07 0.09 -0.04 2.39 2.66 1oqaA4 GLN 58 HE21 0.15 -0.06 -0.01 -0.04 6.97 7.01 1oqaA4 GLN 58 HE22 0.09 0.04 -0.05 -0.04 7.69 7.73 1oqaA4 PRO 59 HA -0.39 -0.05 0.44 -0.51 4.44 3.93 1oqaA4 PRO 59 HB2 -0.32 0.05 0.16 -0.04 2.28 2.13 1oqaA4 PRO 59 HB3 -0.47 0.04 0.10 -0.04 2.02 1.65 1oqaA4 PRO 59 HG2 -0.90 0.07 0.09 -0.04 2.03 1.25 1oqaA4 PRO 59 HG3 -0.70 0.05 0.11 -0.04 2.03 1.45 1oqaA4 PRO 59 HD2 -0.34 0.15 0.13 -0.04 3.68 3.59 1oqaA4 PRO 59 HD3 -0.31 -0.02 0.17 -0.04 3.65 3.44 1oqaA4 ASP 60 H 0.03 -0.07 0.30 -0.55 8.40 8.11 1oqaA4 ASP 60 HA 0.02 0.04 0.50 -0.75 4.63 4.44 1oqaA4 ASP 60 HB2 0.03 0.13 -0.29 -0.04 2.71 2.55 1oqaA4 ASP 60 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 1oqaA4 ALA 61 H 0.17 0.23 0.14 -0.55 8.40 8.40 1oqaA4 ALA 61 HA 0.11 0.21 0.73 -0.75 4.34 4.64 1oqaA4 ALA 61 HB3 0.12 0.01 -0.26 -0.04 1.41 1.25 1oqaA4 TRP 62 H 0.32 -0.01 -0.47 -0.55 7.97 7.27 1oqaA4 TRP 62 HA -0.02 0.14 0.74 -0.75 4.62 4.73 1oqaA4 TRP 62 HB2 0.01 -0.16 0.11 -0.04 3.23 3.15 1oqaA4 TRP 62 HB3 0.02 0.32 0.07 -0.04 3.23 3.60 1oqaA4 TRP 62 HD1 -0.06 -0.18 -0.15 -0.04 7.22 6.78 1oqaA4 TRP 62 HE1 -0.18 -0.11 0.03 -0.04 10.20 9.90 1oqaA4 TRP 62 HE3 0.05 0.14 0.01 -0.04 7.59 7.75 1oqaA4 TRP 62 HZ2 -0.13 -0.06 -0.03 -0.04 7.44 7.19 1oqaA4 TRP 62 HZ3 0.08 -0.07 0.01 -0.04 7.13 7.11 1oqaA4 TRP 62 HH2 0.17 0.00 -0.01 -0.04 7.19 7.31 1oqaA4 THR 63 H 0.20 -0.04 -0.08 -0.55 8.28 7.81 1oqaA4 THR 63 HA 0.09 0.02 0.25 -0.75 4.39 4.00 1oqaA4 THR 63 HB 0.04 0.12 0.01 -0.04 4.32 4.45 1oqaA4 THR 63 HG23 0.04 -0.00 0.05 -0.04 1.22 1.27 1oqaA4 GLU 64 H 0.06 0.10 0.08 -0.55 8.60 8.29 1oqaA4 GLU 64 HA 0.05 -0.01 0.40 -0.75 4.29 3.98 1oqaA4 GLU 64 HB2 0.07 0.29 0.03 -0.04 2.09 2.43 1oqaA4 GLU 64 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1oqaA4 GLU 64 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 1oqaA4 GLU 64 HG3 0.03 -0.07 -0.04 -0.04 2.34 2.21 1oqaA4 ASP 65 H 0.15 0.60 0.38 -0.55 8.40 8.98 1oqaA4 ASP 65 HA 0.10 0.14 0.69 -0.75 4.63 4.80 1oqaA4 ASP 65 HB2 0.11 -0.18 0.09 -0.04 2.71 2.68 1oqaA4 ASP 65 HB3 0.08 0.07 -0.14 -0.04 2.70 2.67 1oqaA4 ASN 66 H 0.12 0.09 0.10 -0.55 8.53 8.29 1oqaA4 ASN 66 HA 0.05 0.17 0.56 -0.75 4.76 4.78 1oqaA4 ASN 66 HB2 0.08 0.07 0.14 -0.04 2.88 3.13 1oqaA4 ASN 66 HB3 0.16 -0.20 0.17 -0.04 2.79 2.88 1oqaA4 ASN 66 HD21 -0.16 0.05 -0.01 -0.04 7.03 6.87 1oqaA4 ASN 66 HD22 -0.03 0.03 -0.05 -0.04 7.74 7.64 1oqaA4 GLY 67 H 0.19 0.08 0.11 -0.55 8.43 8.26 1oqaA4 GLY 67 HA2 0.21 0.02 0.30 -0.51 4.01 4.03 1oqaA4 GLY 67 HA3 0.35 0.19 0.34 -0.51 4.01 4.38 1oqaA4 PHE 68 H 0.18 0.03 -0.30 -0.55 8.34 7.71 1oqaA4 PHE 68 HA -0.19 0.23 0.67 -0.75 4.62 4.58 1oqaA4 PHE 68 HB2 -0.41 0.05 -0.03 -0.04 3.15 2.72 1oqaA4 PHE 68 HB3 -0.31 0.02 0.01 -0.04 3.06 2.73 1oqaA4 PHE 68 HD2 -0.43 0.02 0.05 -0.04 7.28 6.89 1oqaA4 PHE 68 HE2 -0.15 0.11 0.05 -0.04 7.38 7.35 1oqaA4 PHE 68 HZ -0.09 0.02 -0.03 -0.04 7.32 7.18 1oqaA4 HIS 69 H 0.29 0.05 -0.40 -0.55 8.41 7.81 1oqaA4 HIS 69 HA 0.03 0.17 0.62 -0.75 4.63 4.69 1oqaA4 HIS 69 HB2 0.02 0.02 0.08 -0.04 3.26 3.35 1oqaA4 HIS 69 HB3 0.02 0.07 0.18 -0.04 3.20 3.43 1oqaA4 HIS 69 HD2 0.03 0.04 0.03 -0.04 6.97 7.02 1oqaA4 HIS 69 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 1oqaA4 ALA 70 H -0.14 0.15 -0.80 -0.55 8.40 7.06 1oqaA4 ALA 70 HA -0.04 0.11 0.42 -0.75 4.34 4.08 1oqaA4 ALA 70 HB3 0.01 0.06 -0.04 -0.04 1.41 1.40 1oqaA4 ILE 71 H -0.30 0.21 0.07 -0.55 8.25 7.68 1oqaA4 ILE 71 HA -0.34 0.18 0.63 -0.75 4.18 3.89 1oqaA4 ILE 71 HB -0.59 0.06 0.18 -0.04 1.89 1.49 1oqaA4 ILE 71 HG12 -1.06 -0.10 0.11 -0.04 1.49 0.41 1oqaA4 ILE 71 HG13 -3.74 0.04 0.10 -0.04 1.21 -2.43 1oqaA4 ILE 71 HG23 -0.37 0.01 -0.04 -0.04 0.93 0.49 1oqaA4 ILE 71 HD13 -0.43 0.02 -0.03 -0.04 0.88 0.40 1oqaA4 GLY 72 H -0.16 0.11 0.07 -0.55 8.43 7.90 1oqaA4 GLY 72 HA2 -0.10 0.21 0.47 -0.51 4.01 4.08 1oqaA4 GLY 72 HA3 -0.08 0.03 0.31 -0.51 4.01 3.76 1oqaA4 GLN 73 H -0.09 -0.11 -0.66 -0.55 8.47 7.06 1oqaA4 GLN 73 HA -0.05 0.23 0.67 -0.75 4.36 4.46 1oqaA4 GLN 73 HB2 -0.04 -0.13 -0.05 -0.04 2.15 1.90 1oqaA4 GLN 73 HB3 -0.03 0.05 -0.06 -0.04 2.02 1.95 1oqaA4 GLN 73 HG2 -0.03 0.08 -0.02 -0.04 2.40 2.39 1oqaA4 GLN 73 HG3 -0.02 -0.05 -0.08 -0.04 2.39 2.19 1oqaA4 GLN 73 HE21 -0.02 0.04 0.03 -0.04 6.97 6.98 1oqaA4 GLN 73 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1oqaA4 MET 74 H -0.11 0.04 -0.39 -0.55 8.47 7.46 1oqaA4 MET 74 HA -0.05 0.12 0.72 -0.75 4.52 4.55 1oqaA4 MET 74 HB2 -0.16 0.08 0.31 -0.04 2.15 2.33 1oqaA4 MET 74 HB3 -0.13 -0.11 0.05 -0.04 2.03 1.80 1oqaA4 MET 74 HG2 -0.03 -0.06 0.05 -0.04 2.63 2.54 1oqaA4 MET 74 HG3 -0.05 -0.04 0.00 -0.04 2.56 2.44 1oqaA4 MET 74 HE3 -0.04 -0.03 0.00 -0.04 2.10 1.99 1oqaA4 CYS 75 H -0.11 0.35 -0.03 -0.55 8.50 8.16 1oqaA4 CYS 75 HA -0.02 0.13 0.91 -0.75 4.58 4.84 1oqaA4 CYS 75 HB2 0.05 -0.07 0.03 -0.04 2.97 2.94 1oqaA4 CYS 75 HB3 -0.13 -0.05 -0.02 -0.04 2.97 2.73 1oqaA4 GLU 76 H 0.06 0.12 0.04 -0.55 8.60 8.28 1oqaA4 GLU 76 HA -0.05 0.24 0.69 -0.75 4.29 4.42 1oqaA4 GLU 76 HB2 0.01 -0.03 0.04 -0.04 2.09 2.08 1oqaA4 GLU 76 HB3 -0.04 0.01 0.14 -0.04 1.99 2.06 1oqaA4 GLU 76 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.30 1oqaA4 GLU 76 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 1oqaA4 ALA 77 H -0.05 0.13 -0.59 -0.55 8.40 7.34 1oqaA4 ALA 77 HA -0.24 0.24 0.71 -0.75 4.34 4.30 1oqaA4 ALA 77 HB3 -0.33 -0.02 -0.28 -0.04 1.41 0.74 1oqaA4 PRO 78 HA -0.12 0.03 0.47 -0.51 4.44 4.31 1oqaA4 PRO 78 HB2 -0.22 0.00 -0.04 -0.04 2.28 1.98 1oqaA4 PRO 78 HB3 -0.16 0.02 0.09 -0.04 2.02 1.93 1oqaA4 PRO 78 HG2 -0.29 -0.12 0.26 -0.04 2.03 1.84 1oqaA4 PRO 78 HG3 -0.25 0.06 0.14 -0.04 2.03 1.94 1oqaA4 PRO 78 HD2 -0.30 0.27 0.27 -0.04 3.68 3.88 1oqaA4 PRO 78 HD3 -0.25 0.16 0.22 -0.04 3.65 3.73 1oqaA4 VAL 79 H -0.07 0.12 0.19 -0.55 8.24 7.93 1oqaA4 VAL 79 HA -0.02 0.28 0.75 -0.75 4.13 4.39 1oqaA4 VAL 79 HB 0.07 -0.04 0.07 -0.04 2.12 2.18 1oqaA4 VAL 79 HG13 0.12 -0.01 -0.21 -0.04 0.97 0.83 1oqaA4 VAL 79 HG23 -0.08 -0.02 -0.09 -0.04 0.95 0.73 1oqaA4 VAL 80 H 0.01 0.56 0.43 -0.55 8.24 8.69 1oqaA4 VAL 80 HA 0.04 0.17 1.05 -0.75 4.13 4.64 1oqaA4 VAL 80 HB 0.11 -0.03 0.06 -0.04 2.12 2.22 1oqaA4 VAL 80 HG13 -0.17 -0.05 -0.48 -0.04 0.97 0.23 1oqaA4 VAL 80 HG23 -0.23 0.02 -0.00 -0.04 0.95 0.70 1oqaA4 THR 81 H 0.13 0.58 0.31 -0.55 8.28 8.74 1oqaA4 THR 81 HA 0.11 0.38 0.53 -0.75 4.39 4.65 1oqaA4 THR 81 HB 0.08 -0.03 0.28 -0.04 4.32 4.61 1oqaA4 THR 81 HG23 0.06 0.03 0.05 -0.04 1.22 1.32 1oqaA4 ARG 82 H 0.13 0.20 0.27 -0.55 8.46 8.50 1oqaA4 ARG 82 HA 0.19 0.19 0.71 -0.75 4.34 4.67 1oqaA4 ARG 82 HB2 0.08 0.03 0.05 -0.04 1.90 2.01 1oqaA4 ARG 82 HB3 0.07 -0.03 0.10 -0.04 1.80 1.90 1oqaA4 ARG 82 HG2 0.41 0.09 -0.02 -0.04 1.67 2.11 1oqaA4 ARG 82 HG3 0.27 0.04 0.12 -0.04 1.67 2.06 1oqaA4 ARG 82 HD2 -0.04 -0.09 -0.02 -0.04 3.22 3.03 1oqaA4 ARG 82 HD3 -0.27 0.09 -0.05 -0.04 3.22 2.95 1oqaA4 GLU 83 H 0.01 0.11 -0.06 -0.55 8.60 8.11 1oqaA4 GLU 83 HA -0.15 0.08 0.34 -0.75 4.29 3.81 1oqaA4 GLU 83 HB2 -0.14 -0.01 0.08 -0.04 2.09 1.98 1oqaA4 GLU 83 HB3 -0.68 0.09 -0.06 -0.04 1.99 1.30 1oqaA4 GLU 83 HG2 -0.00 -0.07 0.06 -0.04 2.34 2.29 1oqaA4 GLU 83 HG3 0.08 0.09 0.04 -0.04 2.34 2.51 1oqaA4 TRP 84 H -0.06 0.15 -0.54 -0.55 7.97 6.97 1oqaA4 TRP 84 HA -0.44 0.10 0.24 -0.75 4.62 3.77 1oqaA4 TRP 84 HB2 0.10 0.03 -0.06 -0.04 3.23 3.25 1oqaA4 TRP 84 HB3 0.02 0.03 -0.04 -0.04 3.23 3.19 1oqaA4 TRP 84 HD1 0.31 0.05 -0.51 -0.04 7.22 7.02 1oqaA4 TRP 84 HE1 0.03 0.71 -0.29 -0.04 10.20 10.61 1oqaA4 TRP 84 HE3 0.11 -0.05 -0.17 -0.04 7.59 7.44 1oqaA4 TRP 84 HZ2 -0.35 0.09 -0.12 -0.04 7.44 7.02 1oqaA4 TRP 84 HZ3 0.24 -0.04 -0.17 -0.04 7.13 7.12 1oqaA4 TRP 84 HH2 -0.45 0.03 -0.16 -0.04 7.19 6.56 1oqaA4 VAL 85 H 0.28 0.17 -0.21 -0.55 8.24 7.94 1oqaA4 VAL 85 HA -0.31 0.08 0.30 -0.75 4.13 3.45 1oqaA4 VAL 85 HB 0.05 0.06 0.09 -0.04 2.12 2.27 1oqaA4 VAL 85 HG13 -0.08 0.03 -0.12 -0.04 0.97 0.75 1oqaA4 VAL 85 HG23 0.45 0.02 -0.03 -0.04 0.95 1.35 1oqaA4 LEU 86 H -0.09 0.58 -0.15 -0.55 8.37 8.16 1oqaA4 LEU 86 HA -0.14 0.04 0.37 -0.75 4.35 3.87 1oqaA4 LEU 86 HB2 -0.07 0.08 0.04 -0.04 1.64 1.65 1oqaA4 LEU 86 HB3 -0.10 0.06 -0.02 -0.04 1.64 1.54 1oqaA4 LEU 86 HG -0.07 0.02 0.00 -0.04 1.64 1.55 1oqaA4 LEU 86 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1oqaA4 LEU 86 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 1oqaA4 ASP 87 H -0.22 0.76 -0.14 -0.55 8.40 8.25 1oqaA4 ASP 87 HA -0.09 0.00 0.42 -0.75 4.63 4.21 1oqaA4 ASP 87 HB2 -0.17 -0.01 0.10 -0.04 2.71 2.59 1oqaA4 ASP 87 HB3 -0.18 0.06 0.12 -0.04 2.70 2.65 1oqaA4 SER 88 H -0.32 0.51 -0.27 -0.55 8.46 7.84 1oqaA4 SER 88 HA -0.15 0.21 0.59 -0.75 4.49 4.40 1oqaA4 SER 88 HB2 -0.44 0.02 0.08 -0.04 3.95 3.57 1oqaA4 SER 88 HB3 -0.12 -0.09 -0.14 -0.04 3.93 3.55 1oqaA4 VAL 89 H -0.30 0.78 0.02 -0.55 8.24 8.19 1oqaA4 VAL 89 HA -0.53 0.05 0.45 -0.75 4.13 3.35 1oqaA4 VAL 89 HB -0.30 -0.01 0.04 -0.04 2.12 1.81 1oqaA4 VAL 89 HG13 -0.51 -0.00 0.02 -0.04 0.97 0.44 1oqaA4 VAL 89 HG23 -0.42 -0.04 -0.12 -0.04 0.95 0.32 1oqaA4 ALA 90 H -0.19 0.41 -0.36 -0.55 8.40 7.71 1oqaA4 ALA 90 HA -0.13 0.04 0.51 -0.75 4.34 4.00 1oqaA4 ALA 90 HB3 -0.08 -0.02 0.09 -0.04 1.41 1.36 1oqaA4 LEU 91 H -0.08 0.38 -0.10 -0.55 8.37 8.03 1oqaA4 LEU 91 HA -0.00 0.12 0.69 -0.75 4.35 4.41 1oqaA4 LEU 91 HB2 -0.01 -0.08 0.05 -0.04 1.64 1.55 1oqaA4 LEU 91 HB3 -0.01 0.10 0.02 -0.04 1.64 1.71 1oqaA4 LEU 91 HG 0.02 0.05 0.15 -0.04 1.64 1.82 1oqaA4 LEU 91 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1oqaA4 LEU 91 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1oqaA4 TYR 92 H -0.10 0.07 -0.53 -0.55 8.29 7.17 1oqaA4 TYR 92 HA -0.13 0.04 0.40 -0.75 4.56 4.12 1oqaA4 TYR 92 HB2 -0.07 -0.00 -0.42 -0.04 3.06 2.53 1oqaA4 TYR 92 HB3 -0.05 -0.02 0.27 -0.04 2.98 3.13 1oqaA4 TYR 92 HD2 -0.09 -0.02 -0.01 -0.04 7.15 6.98 1oqaA4 TYR 92 HE2 -0.13 -0.07 0.08 -0.04 6.85 6.69 1oqaA4 GLN 93 H 0.03 0.30 0.08 -0.55 8.47 8.34 1oqaA4 GLN 93 HA 0.09 0.02 0.40 -0.75 4.36 4.12 1oqaA4 GLN 93 HB2 0.04 0.15 -0.63 -0.04 2.15 1.67 1oqaA4 GLN 93 HB3 0.03 -0.10 -0.19 -0.04 2.02 1.72 1oqaA4 GLN 93 HG2 0.04 -0.06 -0.05 -0.04 2.40 2.28 1oqaA4 GLN 93 HG3 0.04 0.02 0.17 -0.04 2.39 2.59 1oqaA4 GLN 93 HE21 0.01 -0.07 0.03 -0.04 6.97 6.90 1oqaA4 GLN 93 HE22 0.01 0.00 0.08 -0.04 7.69 7.74 1oqaA4 CYS 94 H 0.12 0.25 0.05 -0.55 8.50 8.36 1oqaA4 CYS 94 HA -0.00 -0.04 0.34 -0.75 4.58 4.12 1oqaA4 CYS 94 HB2 0.08 0.26 0.09 -0.04 2.97 3.36 1oqaA4 CYS 94 HB3 0.04 -0.03 0.20 -0.04 2.97 3.14 1oqaA4 GLN 95 H -0.18 0.20 0.33 -0.55 8.47 8.27 1oqaA4 GLN 95 HA 0.11 0.06 0.31 -0.75 4.36 4.09 1oqaA4 GLN 95 HB2 0.03 -0.05 -0.06 -0.04 2.15 2.02 1oqaA4 GLN 95 HB3 0.26 -0.08 0.05 -0.04 2.02 2.21 1oqaA4 GLN 95 HG2 -0.14 0.17 0.03 -0.04 2.40 2.43 1oqaA4 GLN 95 HG3 0.01 -0.09 -0.18 -0.04 2.39 2.08 1oqaA4 GLN 95 HE21 0.09 -0.06 -0.08 -0.04 6.97 6.88 1oqaA4 GLN 95 HE22 0.05 -0.00 -0.08 -0.04 7.69 7.62 1oqaA4 GLU 96 H 0.21 0.12 0.11 -0.55 8.60 8.48 1oqaA4 GLU 96 HA 0.21 0.18 0.62 -0.75 4.29 4.55 1oqaA4 GLU 96 HB2 0.05 -0.12 0.04 -0.04 2.09 2.02 1oqaA4 GLU 96 HB3 0.08 0.13 0.08 -0.04 1.99 2.25 1oqaA4 GLU 96 HG2 0.07 0.08 0.11 -0.04 2.34 2.55 1oqaA4 GLU 96 HG3 0.04 -0.11 0.11 -0.04 2.34 2.33 1oqaA4 LEU 97 H 0.06 0.28 0.15 -0.55 8.37 8.30 1oqaA4 LEU 97 HA -0.09 0.09 0.31 -0.75 4.35 3.91 1oqaA4 LEU 97 HB2 -0.19 0.02 0.09 -0.04 1.64 1.52 1oqaA4 LEU 97 HB3 -0.23 0.02 -0.12 -0.04 1.64 1.27 1oqaA4 LEU 97 HG -1.50 -0.03 -0.09 -0.04 1.64 -0.02 1oqaA4 LEU 97 HD13 -0.47 0.02 -0.00 -0.04 0.93 0.43 1oqaA4 LEU 97 HD23 -0.56 0.01 -0.10 -0.04 0.89 0.20 1oqaA4 ASP 98 H -0.01 0.10 -0.21 -0.55 8.40 7.74 1oqaA4 ASP 98 HA -0.04 0.09 0.36 -0.75 4.63 4.28 1oqaA4 ASP 98 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.69 1oqaA4 ASP 98 HB3 -0.03 0.07 -0.09 -0.04 2.70 2.60 1oqaA4 THR 99 H -0.07 0.23 -0.66 -0.55 8.28 7.24 1oqaA4 THR 99 HA -0.22 0.13 0.53 -0.75 4.39 4.07 1oqaA4 THR 99 HB -0.63 0.14 0.01 -0.04 4.32 3.80 1oqaA4 THR 99 HG23 -0.63 -0.01 0.05 -0.04 1.22 0.59 1oqaA4 TYR 100 H -0.03 0.48 -0.38 -0.55 8.29 7.82 1oqaA4 TYR 100 HA 0.04 0.19 0.71 -0.75 4.56 4.74 1oqaA4 TYR 100 HB2 0.16 0.02 0.04 -0.04 3.06 3.24 1oqaA4 TYR 100 HB3 0.11 -0.20 0.15 -0.04 2.98 3.01 1oqaA4 TYR 100 HD2 0.25 0.04 -0.10 -0.04 7.15 7.30 1oqaA4 TYR 100 HE2 0.12 0.01 -0.11 -0.04 6.85 6.84 1oqaA4 LEU 101 H -0.00 0.18 -0.05 -0.55 8.37 7.95 1oqaA4 LEU 101 HA 0.01 0.26 0.98 -0.75 4.35 4.85 1oqaA4 LEU 101 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.61 1oqaA4 LEU 101 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.47 1oqaA4 LEU 101 HG -0.07 0.19 -0.08 -0.04 1.64 1.65 1oqaA4 LEU 101 HD13 -0.09 -0.05 -0.33 -0.04 0.93 0.41 1oqaA4 LEU 101 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.78 1oqaA4 ILE 102 H 0.03 0.41 0.16 -0.55 8.25 8.30 1oqaA4 ILE 102 HA -0.03 0.23 0.94 -0.75 4.18 4.56 1oqaA4 ILE 102 HB 0.11 -0.06 0.16 -0.04 1.89 2.06 1oqaA4 ILE 102 HG12 -0.08 0.09 -0.21 -0.04 1.49 1.24 1oqaA4 ILE 102 HG13 -0.01 -0.02 -0.22 -0.04 1.21 0.92 1oqaA4 ILE 102 HG23 -0.29 0.03 -0.04 -0.04 0.93 0.59 1oqaA4 ILE 102 HD13 -0.26 -0.02 -0.10 -0.04 0.88 0.45 1oqaA4 PRO 103 HA 0.00 0.07 0.44 -0.51 4.44 4.44 1oqaA4 PRO 103 HB2 0.00 0.03 0.07 -0.04 2.28 2.35 1oqaA4 PRO 103 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1oqaA4 PRO 103 HG2 -0.01 0.05 -0.20 -0.04 2.03 1.83 1oqaA4 PRO 103 HG3 -0.00 0.06 -0.02 -0.04 2.03 2.03 1oqaA4 PRO 103 HD2 -0.03 0.08 0.11 -0.04 3.68 3.81 1oqaA4 PRO 103 HD3 -0.01 0.22 -0.20 -0.04 3.65 3.61 1oqaA4 GLN 104 H 0.01 0.14 0.10 -0.55 8.47 8.17 1oqaA4 GLN 104 HA -0.01 0.10 0.77 -0.75 4.36 4.46 1oqaA4 GLN 104 HB2 0.02 0.03 0.11 -0.04 2.15 2.27 1oqaA4 GLN 104 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 1oqaA4 GLN 104 HG2 -0.00 0.01 -0.10 -0.04 2.40 2.26 1oqaA4 GLN 104 HG3 -0.00 0.00 0.01 -0.04 2.39 2.36 1oqaA4 GLN 104 HE21 -0.03 -0.18 -0.15 -0.04 6.97 6.57 1oqaA4 GLN 104 HE22 0.00 0.13 -0.17 -0.04 7.69 7.62 1oqaA4 ILE 105 H -0.02 0.09 0.06 -0.55 8.25 7.84 1oqaA4 ILE 105 HA 0.03 0.01 0.33 -0.75 4.18 3.80 1oqaA4 ILE 105 HB 0.05 0.17 0.05 -0.04 1.89 2.11 1oqaA4 ILE 105 HG12 0.07 0.04 -0.06 -0.04 1.49 1.50 1oqaA4 ILE 105 HG13 0.10 -0.06 -0.06 -0.04 1.21 1.15 1oqaA4 ILE 105 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.75 1oqaA4 ILE 105 HD13 0.06 0.03 -0.21 -0.04 0.88 0.72 1oqaA4 PRO 106 HA -0.05 0.09 0.25 -0.51 4.44 4.21 1oqaA4 PRO 106 HB2 -0.12 -0.05 0.09 -0.04 2.28 2.16 1oqaA4 PRO 106 HB3 -0.13 0.07 0.04 -0.04 2.02 1.96 1oqaA4 PRO 106 HG2 -0.05 0.04 0.06 -0.04 2.03 2.04 1oqaA4 PRO 106 HG3 -0.07 0.08 0.03 -0.04 2.03 2.03 1oqaA4 PRO 106 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 1oqaA4 PRO 106 HD3 -0.04 0.07 0.11 -0.04 3.65 3.75 1oqaA4 HIS 107 H 0.04 0.10 -0.13 -0.55 8.41 7.88 1oqaA4 HIS 107 HA -0.00 0.10 0.71 -0.75 4.63 4.68 1oqaA4 HIS 107 HB2 -0.01 -0.04 0.12 -0.04 3.26 3.29 1oqaA4 HIS 107 HB3 -0.02 0.05 0.01 -0.04 3.20 3.20 1oqaA4 HIS 107 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.89 1oqaA4 HIS 107 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 1oqaA4 SER 108 H 0.10 0.05 0.07 -0.55 8.46 8.14 1oqaA4 SER 108 HA -0.04 0.14 0.66 -0.75 4.49 4.49 1oqaA4 SER 108 HB2 0.06 0.16 -0.32 -0.04 3.95 3.81 1oqaA4 SER 108 HB3 0.09 -0.05 -0.02 -0.04 3.93 3.90 1oqaA4 HIS 109 H 0.14 0.04 0.12 -0.55 8.41 8.16 1oqaA4 HIS 109 HA 0.05 0.18 0.68 -0.75 4.63 4.79 1oqaA4 HIS 109 HB2 0.11 -0.05 -0.03 -0.04 3.26 3.26 1oqaA4 HIS 109 HB3 0.21 0.03 -0.01 -0.04 3.20 3.38 1oqaA4 HIS 109 HD2 0.04 -0.03 0.08 -0.04 6.97 7.02 1oqaA4 HIS 109 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70 1oqaA4 TYR 110 H 0.32 0.13 0.12 -0.55 8.29 8.31 1oqaA4 TYR 110 HA 0.06 0.25 0.68 -0.75 4.56 4.79 1oqaA4 TYR 110 HB2 0.04 -0.01 0.12 -0.04 3.06 3.16 1oqaA4 TYR 110 HB3 0.01 0.05 0.10 -0.04 2.98 3.10 1oqaA4 TYR 110 HD2 0.02 -0.04 -0.06 -0.04 7.15 7.03 1oqaA4 TYR 110 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78