============================================================================= 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. TRP 5 1.040 33.395 5.329 52.213 -99.200 -91.000 TRP6 5 1.020 33.586 3.473 50.755 -99.200 -91.000 TRP 10 1.040 33.265 9.172 47.694 -99.200 -91.000 TRP6 10 1.020 31.533 7.770 48.491 -99.200 -91.000 TYR 13 0.840 31.033 2.642 47.032 -99.200 -91.000 TYR 15 0.840 37.332 2.165 37.917 -99.200 -91.000 TRP 16 1.040 35.550 -0.650 41.826 -99.200 -91.000 TRP6 16 1.020 36.101 -1.915 39.905 -99.200 -91.000 PHE 39 1.000 39.463 -7.624 63.295 -99.200 -91.000 HIS 50 0.900 56.199 -7.093 55.004 -99.200 -91.000 PHE 55 1.000 45.424 0.471 56.894 -99.200 -91.000 TRP 56 1.040 42.574 -7.217 59.665 -99.200 -91.000 TRP6 56 1.020 42.397 -9.567 59.864 -99.200 -91.000 HIS 64 0.900 40.101 -4.435 40.575 -99.200 -91.000 TYR 68 0.840 38.638 -4.950 56.557 -99.200 -91.000 TYR 82 0.840 44.340 -0.800 40.123 -99.200 -91.000 HIS 83 0.900 46.488 -7.959 45.039 -99.200 -91.000 TYR 84 0.840 49.648 -2.556 47.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a6rA1 MET 1 HA -0.04 0.02 0.13 -0.75 4.52 3.87 2a6rA1 MET 1 HB2 -0.06 0.03 -0.04 -0.04 2.15 2.04 2a6rA1 MET 1 HB3 -0.06 -0.03 -0.00 -0.04 2.03 1.89 2a6rA1 MET 1 HG2 -0.07 -0.01 -0.31 -0.04 2.63 2.20 2a6rA1 MET 1 HG3 -0.06 -0.10 -0.43 -0.04 2.56 1.93 2a6rA1 MET 1 HE3 -0.14 -0.00 -0.15 -0.04 2.10 1.77 2a6rA1 LYS 2 H -0.03 0.40 0.25 -0.55 8.42 8.49 2a6rA1 LYS 2 HA -0.02 0.10 0.65 -0.75 4.32 4.30 2a6rA1 LYS 2 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 2a6rA1 LYS 2 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 2a6rA1 LYS 2 HG2 -0.02 0.30 0.25 -0.04 1.46 1.95 2a6rA1 LYS 2 HG3 -0.02 -0.10 -0.14 -0.04 1.46 1.16 2a6rA1 LYS 2 HD2 -0.00 -0.05 -0.07 -0.04 1.69 1.53 2a6rA1 LYS 2 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2a6rA1 LYS 2 HE2 -0.01 -0.10 -0.12 -0.04 2.99 2.72 2a6rA1 LYS 2 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2a6rA1 LEU 3 H -0.01 0.15 0.19 -0.55 8.37 8.15 2a6rA1 LEU 3 HA -0.14 0.25 0.91 -0.75 4.35 4.63 2a6rA1 LEU 3 HB2 -0.05 0.09 0.03 -0.04 1.64 1.67 2a6rA1 LEU 3 HB3 0.04 -0.06 0.18 -0.04 1.64 1.77 2a6rA1 LEU 3 HG -0.46 -0.07 -0.24 -0.04 1.64 0.83 2a6rA1 LEU 3 HD13 -0.41 0.05 -0.04 -0.04 0.93 0.48 2a6rA1 LEU 3 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 2a6rA1 ILE 4 H -0.16 0.83 0.35 -0.55 8.25 8.72 2a6rA1 ILE 4 HA 0.03 0.16 1.01 -0.75 4.18 4.62 2a6rA1 ILE 4 HB -0.02 -0.05 0.08 -0.04 1.89 1.86 2a6rA1 ILE 4 HG12 0.00 0.04 -0.23 -0.04 1.49 1.26 2a6rA1 ILE 4 HG13 -0.03 0.02 -0.39 -0.04 1.21 0.77 2a6rA1 ILE 4 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 2a6rA1 ILE 4 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 2a6rA1 TRP 5 H 0.29 0.22 0.16 -0.55 7.97 8.09 2a6rA1 TRP 5 HA 0.11 0.19 1.02 -0.75 4.62 5.19 2a6rA1 TRP 5 HB2 0.07 -0.01 0.07 -0.04 3.23 3.32 2a6rA1 TRP 5 HB3 0.29 -0.02 -0.04 -0.04 3.23 3.41 2a6rA1 TRP 5 HD1 -0.08 0.05 -0.05 -0.04 7.22 7.11 2a6rA1 TRP 5 HE1 0.05 0.04 -0.09 -0.04 10.20 10.16 2a6rA1 TRP 5 HE3 0.21 -0.09 -0.35 -0.04 7.59 7.31 2a6rA1 TRP 5 HZ2 -0.28 0.02 -0.08 -0.04 7.44 7.06 2a6rA1 TRP 5 HZ3 -0.01 -0.01 -0.11 -0.04 7.13 6.96 2a6rA1 TRP 5 HH2 -0.69 0.01 -0.08 -0.04 7.19 6.38 2a6rA1 SER 6 H 0.27 0.48 0.27 -0.55 8.46 8.93 2a6rA1 SER 6 HA 0.16 0.12 0.53 -0.75 4.49 4.54 2a6rA1 SER 6 HB2 0.14 -0.04 0.20 -0.04 3.95 4.20 2a6rA1 SER 6 HB3 0.15 0.16 0.21 -0.04 3.93 4.41 2a6rA1 GLU 7 H 0.14 0.19 0.19 -0.55 8.60 8.56 2a6rA1 GLU 7 HA 0.19 0.13 0.39 -0.75 4.29 4.25 2a6rA1 GLU 7 HB2 0.10 0.06 0.17 -0.04 2.09 2.37 2a6rA1 GLU 7 HB3 0.10 -0.02 0.14 -0.04 1.99 2.16 2a6rA1 GLU 7 HG2 0.10 -0.00 -0.09 -0.04 2.34 2.31 2a6rA1 GLU 7 HG3 0.12 0.01 0.07 -0.04 2.34 2.50 2a6rA1 GLU 8 H 0.14 0.11 -0.10 -0.55 8.60 8.20 2a6rA1 GLU 8 HA 0.11 0.11 0.47 -0.75 4.29 4.22 2a6rA1 GLU 8 HB2 0.12 0.05 0.13 -0.04 2.09 2.35 2a6rA1 GLU 8 HB3 0.11 0.04 0.02 -0.04 1.99 2.12 2a6rA1 GLU 8 HG2 0.07 0.03 0.04 -0.04 2.34 2.44 2a6rA1 GLU 8 HG3 0.08 -0.06 0.05 -0.04 2.34 2.37 2a6rA1 SER 9 H 0.25 0.14 -0.25 -0.55 8.46 8.05 2a6rA1 SER 9 HA 0.27 -0.04 0.37 -0.75 4.49 4.33 2a6rA1 SER 9 HB2 0.44 -0.04 -0.25 -0.04 3.95 4.06 2a6rA1 SER 9 HB3 0.27 0.17 -0.56 -0.04 3.93 3.77 2a6rA1 TRP 10 H 0.47 0.52 -0.30 -0.55 7.97 8.12 2a6rA1 TRP 10 HA -0.22 0.05 0.43 -0.75 4.62 4.13 2a6rA1 TRP 10 HB2 0.03 0.04 0.01 -0.04 3.23 3.27 2a6rA1 TRP 10 HB3 0.02 0.10 0.06 -0.04 3.23 3.37 2a6rA1 TRP 10 HD1 -0.04 0.02 -0.12 -0.04 7.22 7.04 2a6rA1 TRP 10 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 2a6rA1 TRP 10 HE3 -2.11 -0.02 -0.03 -0.04 7.59 5.39 2a6rA1 TRP 10 HZ2 -0.09 0.01 -0.02 -0.04 7.44 7.30 2a6rA1 TRP 10 HZ3 -1.28 0.02 -0.04 -0.04 7.13 5.80 2a6rA1 TRP 10 HH2 -0.11 0.02 -0.03 -0.04 7.19 7.04 2a6rA1 ASP 11 H 0.18 0.42 -0.21 -0.55 8.40 8.25 2a6rA1 ASP 11 HA -0.10 0.03 0.43 -0.75 4.63 4.24 2a6rA1 ASP 11 HB2 0.06 0.13 0.20 -0.04 2.71 3.06 2a6rA1 ASP 11 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.61 2a6rA1 ASP 12 H 0.07 0.45 -0.23 -0.55 8.40 8.14 2a6rA1 ASP 12 HA -0.14 0.02 0.35 -0.75 4.63 4.10 2a6rA1 ASP 12 HB2 0.22 0.17 0.14 -0.04 2.71 3.21 2a6rA1 ASP 12 HB3 0.19 0.05 -0.22 -0.04 2.70 2.68 2a6rA1 TYR 13 H 0.10 0.56 -0.16 -0.55 8.29 8.24 2a6rA1 TYR 13 HA 0.14 0.00 0.40 -0.75 4.56 4.35 2a6rA1 TYR 13 HB2 -0.19 0.06 0.11 -0.04 3.06 3.00 2a6rA1 TYR 13 HB3 -1.01 0.13 0.14 -0.04 2.98 2.20 2a6rA1 TYR 13 HD2 -0.82 0.01 -0.03 -0.04 7.15 6.27 2a6rA1 TYR 13 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.77 2a6rA1 LEU 14 H -0.47 0.59 -0.18 -0.55 8.37 7.76 2a6rA1 LEU 14 HA -0.49 0.00 0.42 -0.75 4.35 3.53 2a6rA1 LEU 14 HB2 -0.28 0.12 0.14 -0.04 1.64 1.59 2a6rA1 LEU 14 HB3 -0.24 -0.04 -0.01 -0.04 1.64 1.31 2a6rA1 LEU 14 HG -1.26 0.22 0.03 -0.04 1.64 0.59 2a6rA1 LEU 14 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 2a6rA1 LEU 14 HD23 -0.36 -0.02 -0.01 -0.04 0.89 0.46 2a6rA1 TYR 15 H -0.14 0.59 -0.20 -0.55 8.29 7.99 2a6rA1 TYR 15 HA -0.28 0.01 0.36 -0.75 4.56 3.90 2a6rA1 TYR 15 HB2 -0.33 -0.02 0.10 -0.04 3.06 2.77 2a6rA1 TYR 15 HB3 -0.54 0.27 0.25 -0.04 2.98 2.92 2a6rA1 TYR 15 HD2 -1.25 0.05 -0.04 -0.04 7.15 5.87 2a6rA1 TYR 15 HE2 -1.49 -0.02 -0.05 -0.04 6.85 5.25 2a6rA1 TRP 16 H -0.17 0.52 -0.18 -0.55 7.97 7.59 2a6rA1 TRP 16 HA -0.39 -0.07 0.44 -0.75 4.62 3.84 2a6rA1 TRP 16 HB2 -0.21 0.18 0.14 -0.04 3.23 3.30 2a6rA1 TRP 16 HB3 -0.18 -0.09 0.00 -0.04 3.23 2.93 2a6rA1 TRP 16 HD1 0.06 -0.03 -0.15 -0.04 7.22 7.06 2a6rA1 TRP 16 HE1 -0.11 0.36 0.20 -0.04 10.20 10.60 2a6rA1 TRP 16 HE3 -0.22 -0.11 0.10 -0.04 7.59 7.31 2a6rA1 TRP 16 HZ2 -1.38 -0.09 0.03 -0.04 7.44 5.96 2a6rA1 TRP 16 HZ3 -0.07 -0.01 -0.04 -0.04 7.13 6.97 2a6rA1 TRP 16 HH2 -0.24 -0.03 -0.02 -0.04 7.19 6.86 2a6rA1 GLN 17 H -0.25 0.49 -0.20 -0.55 8.47 7.97 2a6rA1 GLN 17 HA -0.18 -0.05 0.38 -0.75 4.36 3.76 2a6rA1 GLN 17 HB2 -0.31 0.15 0.18 -0.04 2.15 2.13 2a6rA1 GLN 17 HB3 -0.21 -0.04 0.01 -0.04 2.02 1.74 2a6rA1 GLN 17 HG2 -0.32 -0.07 0.05 -0.04 2.40 2.01 2a6rA1 GLN 17 HG3 -0.69 0.11 0.05 -0.04 2.39 1.81 2a6rA1 GLN 17 HE21 -0.29 -0.02 -0.05 -0.04 6.97 6.56 2a6rA1 GLN 17 HE22 -1.18 0.01 -0.10 -0.04 7.69 6.38 2a6rA1 GLU 18 H -0.24 0.46 -0.40 -0.55 8.60 7.88 2a6rA1 GLU 18 HA -0.13 0.14 0.84 -0.75 4.29 4.38 2a6rA1 GLU 18 HB2 -0.14 -0.06 0.18 -0.04 2.09 2.04 2a6rA1 GLU 18 HB3 -0.13 -0.05 0.03 -0.04 1.99 1.79 2a6rA1 GLU 18 HG2 -0.22 0.43 0.18 -0.04 2.34 2.69 2a6rA1 GLU 18 HG3 -0.24 -0.02 0.01 -0.04 2.34 2.06 2a6rA1 THR 19 H -0.20 0.26 -0.38 -0.55 8.28 7.41 2a6rA1 THR 19 HA -0.19 0.18 0.99 -0.75 4.39 4.61 2a6rA1 THR 19 HB -0.66 -0.06 0.07 -0.04 4.32 3.64 2a6rA1 THR 19 HG23 -0.22 -0.04 -0.10 -0.04 1.22 0.83 2a6rA1 ASP 20 H 0.07 0.62 0.24 -0.55 8.40 8.78 2a6rA1 ASP 20 HA 0.02 0.13 0.88 -0.75 4.63 4.90 2a6rA1 ASP 20 HB2 0.25 0.10 -0.21 -0.04 2.71 2.80 2a6rA1 ASP 20 HB3 0.15 -0.07 0.20 -0.04 2.70 2.94 2a6rA1 LYS 21 H -0.03 0.25 0.12 -0.55 8.42 8.20 2a6rA1 LYS 21 HA -0.06 0.14 0.45 -0.75 4.32 4.11 2a6rA1 LYS 21 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.89 2a6rA1 LYS 21 HB3 -0.04 0.02 0.06 -0.04 1.79 1.79 2a6rA1 LYS 21 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 2a6rA1 LYS 21 HG3 -0.04 0.02 0.05 -0.04 1.46 1.45 2a6rA1 LYS 21 HD2 -0.06 -0.05 0.07 -0.04 1.69 1.61 2a6rA1 LYS 21 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.60 2a6rA1 LYS 21 HE2 -0.07 0.10 0.07 -0.04 2.99 3.05 2a6rA1 LYS 21 HE3 -0.05 -0.06 0.04 -0.04 2.99 2.87 2a6rA1 ARG 22 H -0.04 0.12 -0.14 -0.55 8.46 7.85 2a6rA1 ARG 22 HA -0.05 0.13 0.53 -0.75 4.34 4.19 2a6rA1 ARG 22 HB2 -0.05 0.06 0.06 -0.04 1.90 1.93 2a6rA1 ARG 22 HB3 -0.04 0.03 0.09 -0.04 1.80 1.84 2a6rA1 ARG 22 HG2 -0.06 -0.15 0.02 -0.04 1.67 1.44 2a6rA1 ARG 22 HG3 -0.08 0.06 -0.16 -0.04 1.67 1.44 2a6rA1 ARG 22 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.18 2a6rA1 ARG 22 HD3 -0.02 0.01 0.03 -0.04 3.22 3.19 2a6rA1 ILE 23 H -0.15 0.19 -0.28 -0.55 8.25 7.46 2a6rA1 ILE 23 HA -0.30 0.10 0.46 -0.75 4.18 3.69 2a6rA1 ILE 23 HB -0.52 0.21 0.14 -0.04 1.89 1.68 2a6rA1 ILE 23 HG12 -0.28 -0.09 0.02 -0.04 1.49 1.10 2a6rA1 ILE 23 HG13 -0.96 0.02 0.02 -0.04 1.21 0.25 2a6rA1 ILE 23 HG23 -1.76 0.00 -0.09 -0.04 0.93 -0.96 2a6rA1 ILE 23 HD13 -0.33 0.00 -0.06 -0.04 0.88 0.45 2a6rA1 VAL 24 H -0.12 0.31 -0.19 -0.55 8.24 7.69 2a6rA1 VAL 24 HA -0.03 0.05 0.40 -0.75 4.13 3.79 2a6rA1 VAL 24 HB -0.08 0.16 0.17 -0.04 2.12 2.33 2a6rA1 VAL 24 HG13 -0.14 -0.01 -0.10 -0.04 0.97 0.68 2a6rA1 VAL 24 HG23 -0.16 0.06 -0.14 -0.04 0.95 0.67 2a6rA1 LYS 25 H -0.05 0.45 -0.16 -0.55 8.42 8.11 2a6rA1 LYS 25 HA 0.02 0.03 0.40 -0.75 4.32 4.02 2a6rA1 LYS 25 HB2 -0.03 0.09 0.16 -0.04 1.87 2.05 2a6rA1 LYS 25 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2a6rA1 LYS 25 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 2a6rA1 LYS 25 HG3 -0.03 0.20 0.10 -0.04 1.46 1.69 2a6rA1 LYS 25 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 2a6rA1 LYS 25 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2a6rA1 LYS 25 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2a6rA1 LYS 25 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2a6rA1 LYS 26 H -0.07 0.40 -0.28 -0.55 8.42 7.92 2a6rA1 LYS 26 HA -0.03 0.02 0.48 -0.75 4.32 4.05 2a6rA1 LYS 26 HB2 -0.07 0.01 0.15 -0.04 1.87 1.92 2a6rA1 LYS 26 HB3 -0.12 0.07 0.19 -0.04 1.79 1.89 2a6rA1 LYS 26 HG2 -0.06 0.13 0.10 -0.04 1.46 1.59 2a6rA1 LYS 26 HG3 -0.05 -0.02 -0.16 -0.04 1.46 1.18 2a6rA1 LYS 26 HD2 -0.02 0.08 0.05 -0.04 1.69 1.76 2a6rA1 LYS 26 HD3 -0.02 -0.10 0.13 -0.04 1.68 1.64 2a6rA1 LYS 26 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.93 2a6rA1 LYS 26 HE3 -0.03 0.07 0.05 -0.04 2.99 3.03 2a6rA1 ILE 27 H -0.02 0.58 -0.12 -0.55 8.25 8.14 2a6rA1 ILE 27 HA 0.03 0.02 0.42 -0.75 4.18 3.90 2a6rA1 ILE 27 HB 0.24 0.12 0.20 -0.04 1.89 2.41 2a6rA1 ILE 27 HG12 0.06 -0.05 0.01 -0.04 1.49 1.47 2a6rA1 ILE 27 HG13 -0.11 0.15 0.08 -0.04 1.21 1.29 2a6rA1 ILE 27 HG23 0.30 -0.02 -0.13 -0.04 0.93 1.04 2a6rA1 ILE 27 HD13 0.13 -0.02 -0.03 -0.04 0.88 0.92 2a6rA1 ASN 28 H 0.12 0.60 -0.14 -0.55 8.53 8.56 2a6rA1 ASN 28 HA 0.11 -0.00 0.38 -0.75 4.76 4.50 2a6rA1 ASN 28 HB2 0.07 0.14 0.16 -0.04 2.88 3.20 2a6rA1 ASN 28 HB3 0.08 -0.04 0.00 -0.04 2.79 2.79 2a6rA1 ASN 28 HD21 0.16 -0.04 -0.06 -0.04 7.03 7.04 2a6rA1 ASN 28 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.73 2a6rA1 GLU 29 H 0.02 0.52 -0.21 -0.55 8.60 8.38 2a6rA1 GLU 29 HA -0.01 -0.01 0.43 -0.75 4.29 3.95 2a6rA1 GLU 29 HB2 -0.01 0.02 0.13 -0.04 2.09 2.20 2a6rA1 GLU 29 HB3 -0.01 0.12 0.21 -0.04 1.99 2.26 2a6rA1 GLU 29 HG2 -0.02 -0.02 -0.20 -0.04 2.34 2.07 2a6rA1 GLU 29 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2a6rA1 LEU 30 H -0.02 0.65 -0.14 -0.55 8.37 8.32 2a6rA1 LEU 30 HA -0.06 -0.00 0.41 -0.75 4.35 3.94 2a6rA1 LEU 30 HB2 -0.03 0.08 0.13 -0.04 1.64 1.77 2a6rA1 LEU 30 HB3 -0.07 -0.02 -0.05 -0.04 1.64 1.46 2a6rA1 LEU 30 HG -0.02 0.23 0.04 -0.04 1.64 1.85 2a6rA1 LEU 30 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 2a6rA1 LEU 30 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.66 2a6rA1 ILE 31 H -0.05 0.59 -0.12 -0.55 8.25 8.12 2a6rA1 ILE 31 HA -0.21 0.03 0.34 -0.75 4.18 3.59 2a6rA1 ILE 31 HB -0.02 0.09 0.13 -0.04 1.89 2.05 2a6rA1 ILE 31 HG12 -0.25 -0.04 -0.05 -0.04 1.49 1.11 2a6rA1 ILE 31 HG13 -0.10 0.09 0.02 -0.04 1.21 1.18 2a6rA1 ILE 31 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 2a6rA1 ILE 31 HD13 -0.07 -0.03 -0.11 -0.04 0.88 0.63 2a6rA1 LYS 32 H -0.04 0.55 -0.17 -0.55 8.42 8.21 2a6rA1 LYS 32 HA -0.06 0.03 0.40 -0.75 4.32 3.94 2a6rA1 LYS 32 HB2 -0.01 0.04 0.12 -0.04 1.87 1.97 2a6rA1 LYS 32 HB3 -0.03 0.09 0.13 -0.04 1.79 1.93 2a6rA1 LYS 32 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.25 2a6rA1 LYS 32 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 2a6rA1 LYS 32 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2a6rA1 LYS 32 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 2a6rA1 LYS 32 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2a6rA1 LYS 32 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2a6rA1 ASP 33 H -0.07 0.51 -0.19 -0.55 8.40 8.10 2a6rA1 ASP 33 HA -0.07 -0.02 0.47 -0.75 4.63 4.26 2a6rA1 ASP 33 HB2 -0.05 0.04 0.16 -0.04 2.71 2.82 2a6rA1 ASP 33 HB3 -0.08 0.16 0.14 -0.04 2.70 2.87 2a6rA1 THR 34 H -0.17 0.58 -0.18 -0.55 8.28 7.96 2a6rA1 THR 34 HA -0.25 0.19 0.23 -0.75 4.39 3.81 2a6rA1 THR 34 HB -0.33 0.07 0.08 -0.04 4.32 4.10 2a6rA1 THR 34 HG23 -0.50 0.00 -0.11 -0.04 1.22 0.56 2a6rA1 ARG 35 H -0.15 0.39 -0.37 -0.55 8.46 7.77 2a6rA1 ARG 35 HA -0.15 -0.01 0.30 -0.75 4.34 3.73 2a6rA1 ARG 35 HB2 -0.09 0.19 0.09 -0.04 1.90 2.05 2a6rA1 ARG 35 HB3 -0.08 -0.05 -0.02 -0.04 1.80 1.61 2a6rA1 ARG 35 HG2 -0.10 -0.03 -0.03 -0.04 1.67 1.47 2a6rA1 ARG 35 HG3 -0.11 0.23 0.02 -0.04 1.67 1.76 2a6rA1 ARG 35 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.08 2a6rA1 ARG 35 HD3 -0.05 -0.00 -0.01 -0.04 3.22 3.11 2a6rA1 ARG 36 H -0.11 0.23 -0.51 -0.55 8.46 7.52 2a6rA1 ARG 36 HA -0.08 0.01 0.53 -0.75 4.34 4.05 2a6rA1 ARG 36 HB2 -0.06 -0.02 0.11 -0.04 1.90 1.88 2a6rA1 ARG 36 HB3 -0.08 0.15 0.24 -0.04 1.80 2.07 2a6rA1 ARG 36 HG2 -0.06 -0.01 -0.18 -0.04 1.67 1.38 2a6rA1 ARG 36 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 2a6rA1 ARG 36 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.13 2a6rA1 ARG 36 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.13 2a6rA1 THR 37 H -0.13 0.70 0.04 -0.55 8.28 8.34 2a6rA1 THR 37 HA -0.15 0.12 0.76 -0.75 4.39 4.37 2a6rA1 THR 37 HB -0.09 -0.14 0.00 -0.04 4.32 4.05 2a6rA1 THR 37 HG23 -0.06 -0.03 -0.16 -0.04 1.22 0.94 2a6rA1 PRO 38 HA -0.48 0.15 0.44 -0.51 4.44 4.04 2a6rA1 PRO 38 HB2 -1.75 -0.08 0.02 -0.04 2.28 0.43 2a6rA1 PRO 38 HB3 -0.95 -0.03 0.02 -0.04 2.02 1.03 2a6rA1 PRO 38 HG2 -0.36 -0.03 0.01 -0.04 2.03 1.60 2a6rA1 PRO 38 HG3 -0.34 0.18 -0.00 -0.04 2.03 1.83 2a6rA1 PRO 38 HD2 -0.30 -0.03 0.11 -0.04 3.68 3.42 2a6rA1 PRO 38 HD3 -0.22 0.32 -0.13 -0.04 3.65 3.58 2a6rA1 PHE 39 H -0.48 0.05 -0.23 -0.55 8.34 7.14 2a6rA1 PHE 39 HA -0.75 0.25 0.91 -0.75 4.62 4.28 2a6rA1 PHE 39 HB2 -0.35 -0.03 0.01 -0.04 3.15 2.74 2a6rA1 PHE 39 HB3 -1.29 0.00 0.10 -0.04 3.06 1.83 2a6rA1 PHE 39 HD2 -1.31 0.03 -0.11 -0.04 7.28 5.85 2a6rA1 PHE 39 HE2 -0.29 -0.03 -0.04 -0.04 7.38 6.98 2a6rA1 PHE 39 HZ -0.11 0.06 -0.02 -0.04 7.32 7.22 2a6rA1 GLU 40 H -0.13 0.51 -0.16 -0.55 8.60 8.27 2a6rA1 GLU 40 HA 0.06 0.16 0.53 -0.75 4.29 4.28 2a6rA1 GLU 40 HB2 0.03 -0.09 0.12 -0.04 2.09 2.10 2a6rA1 GLU 40 HB3 0.05 0.10 -0.08 -0.04 1.99 2.02 2a6rA1 GLU 40 HG2 -0.04 -0.12 -0.18 -0.04 2.34 1.97 2a6rA1 GLU 40 HG3 -0.03 0.03 -0.17 -0.04 2.34 2.13 2a6rA1 GLY 41 H 0.03 0.12 0.14 -0.55 8.43 8.17 2a6rA1 GLY 41 HA2 -0.00 -0.03 0.30 -0.51 4.01 3.77 2a6rA1 GLY 41 HA3 -0.02 0.23 0.90 -0.51 4.01 4.61 2a6rA1 LYS 42 H -0.02 0.15 0.15 -0.55 8.42 8.14 2a6rA1 LYS 42 HA 0.01 -0.03 0.43 -0.75 4.32 3.97 2a6rA1 LYS 42 HB2 -0.02 0.07 0.07 -0.04 1.87 1.94 2a6rA1 LYS 42 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 2a6rA1 LYS 42 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 2a6rA1 LYS 42 HG3 -0.02 -0.02 0.12 -0.04 1.46 1.50 2a6rA1 LYS 42 HD2 -0.03 0.09 -0.01 -0.04 1.69 1.70 2a6rA1 LYS 42 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2a6rA1 LYS 42 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2a6rA1 LYS 42 HE3 -0.02 0.02 0.03 -0.04 2.99 2.97 2a6rA1 GLY 43 H 0.02 0.09 0.18 -0.55 8.43 8.17 2a6rA1 GLY 43 HA2 0.03 0.08 0.39 -0.51 4.01 3.99 2a6rA1 GLY 43 HA3 0.05 0.12 0.53 -0.51 4.01 4.19 2a6rA1 LYS 44 H 0.05 0.16 -0.16 -0.55 8.42 7.92 2a6rA1 LYS 44 HA 0.08 0.04 0.29 -0.75 4.32 3.98 2a6rA1 LYS 44 HB2 0.05 -0.09 -0.04 -0.04 1.87 1.75 2a6rA1 LYS 44 HB3 0.05 0.07 -0.12 -0.04 1.79 1.76 2a6rA1 LYS 44 HG2 0.04 -0.08 0.00 -0.04 1.46 1.39 2a6rA1 LYS 44 HG3 0.07 0.07 0.04 -0.04 1.46 1.59 2a6rA1 LYS 44 HD2 0.08 0.12 -0.02 -0.04 1.69 1.82 2a6rA1 LYS 44 HD3 0.05 -0.07 0.02 -0.04 1.68 1.63 2a6rA1 LYS 44 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.91 2a6rA1 LYS 44 HE3 0.06 0.06 -0.04 -0.04 2.99 3.02 2a6rA1 PRO 45 HA 0.33 0.18 0.31 -0.51 4.44 4.74 2a6rA1 PRO 45 HB2 0.32 0.10 -0.25 -0.04 2.28 2.41 2a6rA1 PRO 45 HB3 0.34 0.04 -0.18 -0.04 2.02 2.17 2a6rA1 PRO 45 HG2 0.08 -0.16 -0.54 -0.04 2.03 1.36 2a6rA1 PRO 45 HG3 0.12 0.18 -0.34 -0.04 2.03 1.94 2a6rA1 PRO 45 HD2 0.12 -0.01 0.00 -0.04 3.68 3.76 2a6rA1 PRO 45 HD3 0.09 0.14 -0.26 -0.04 3.65 3.58 2a6rA1 GLU 46 H 0.31 0.43 0.38 -0.55 8.60 9.17 2a6rA1 GLU 46 HA 0.06 0.17 0.85 -0.75 4.29 4.62 2a6rA1 GLU 46 HB2 -0.07 -0.01 0.07 -0.04 2.09 2.04 2a6rA1 GLU 46 HB3 0.05 0.07 -0.06 -0.04 1.99 2.01 2a6rA1 GLU 46 HG2 0.06 0.22 0.14 -0.04 2.34 2.72 2a6rA1 GLU 46 HG3 -0.03 -0.10 -0.08 -0.04 2.34 2.09 2a6rA1 PRO 47 HA -1.42 0.15 0.76 -0.51 4.44 3.42 2a6rA1 PRO 47 HB2 -0.72 0.04 0.06 -0.04 2.28 1.62 2a6rA1 PRO 47 HB3 -1.80 0.01 0.11 -0.04 2.02 0.30 2a6rA1 PRO 47 HG2 -0.40 -0.02 0.12 -0.04 2.03 1.70 2a6rA1 PRO 47 HG3 -0.45 0.01 0.09 -0.04 2.03 1.64 2a6rA1 PRO 47 HD2 -0.28 0.08 0.25 -0.04 3.68 3.69 2a6rA1 PRO 47 HD3 -0.67 0.17 0.17 -0.04 3.65 3.29 2a6rA1 LEU 48 H -0.40 0.72 0.37 -0.55 8.37 8.52 2a6rA1 LEU 48 HA -0.14 0.08 0.66 -0.75 4.35 4.19 2a6rA1 LEU 48 HB2 -0.03 0.16 -0.03 -0.04 1.64 1.70 2a6rA1 LEU 48 HB3 -0.03 -0.11 -0.02 -0.04 1.64 1.44 2a6rA1 LEU 48 HG -0.06 0.03 -0.25 -0.04 1.64 1.32 2a6rA1 LEU 48 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 2a6rA1 LEU 48 HD23 -0.00 0.00 -0.15 -0.04 0.89 0.70 2a6rA1 LYS 49 H -0.10 0.12 0.07 -0.55 8.42 7.95 2a6rA1 LYS 49 HA -0.22 0.24 0.87 -0.75 4.32 4.46 2a6rA1 LYS 49 HB2 -0.46 -0.01 0.00 -0.04 1.87 1.37 2a6rA1 LYS 49 HB3 -0.67 -0.11 0.14 -0.04 1.79 1.11 2a6rA1 LYS 49 HG2 -0.24 0.06 -0.17 -0.04 1.46 1.07 2a6rA1 LYS 49 HG3 -0.21 0.05 -0.36 -0.04 1.46 0.91 2a6rA1 LYS 49 HD2 -0.13 -0.03 -0.03 -0.04 1.69 1.46 2a6rA1 LYS 49 HD3 -0.21 -0.03 -0.02 -0.04 1.68 1.38 2a6rA1 LYS 49 HE2 -0.14 0.01 -0.04 -0.04 2.99 2.77 2a6rA1 LYS 49 HE3 -0.13 0.12 -0.03 -0.04 2.99 2.91 2a6rA1 HIS 50 H -0.44 0.17 0.13 -0.55 8.41 7.73 2a6rA1 HIS 50 HA -0.03 0.09 0.36 -0.75 4.63 4.29 2a6rA1 HIS 50 HB2 -0.05 0.08 0.07 -0.04 3.26 3.32 2a6rA1 HIS 50 HB3 -0.04 0.03 0.18 -0.04 3.20 3.33 2a6rA1 HIS 50 HD2 -0.03 0.03 0.05 -0.04 6.97 6.98 2a6rA1 HIS 50 HE1 -0.02 0.05 -0.03 -0.04 7.75 7.70 2a6rA1 ASN 51 H 0.09 0.13 0.22 -0.55 8.53 8.42 2a6rA1 ASN 51 HA 0.02 0.09 0.42 -0.75 4.76 4.53 2a6rA1 ASN 51 HB2 -0.04 0.03 0.09 -0.04 2.88 2.92 2a6rA1 ASN 51 HB3 -0.02 -0.01 0.14 -0.04 2.79 2.86 2a6rA1 ASN 51 HD21 -0.29 -0.00 -0.03 -0.04 7.03 6.67 2a6rA1 ASN 51 HD22 -0.17 0.02 -0.13 -0.04 7.74 7.41 2a6rA1 LEU 52 H -0.01 0.40 -0.39 -0.55 8.37 7.83 2a6rA1 LEU 52 HA 0.07 0.22 0.78 -0.75 4.35 4.66 2a6rA1 LEU 52 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.58 2a6rA1 LEU 52 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 2a6rA1 LEU 52 HG -0.21 -0.09 -0.17 -0.04 1.64 1.12 2a6rA1 LEU 52 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.59 2a6rA1 LEU 52 HD23 -0.26 0.04 -0.09 -0.04 0.89 0.54 2a6rA1 SER 53 H 0.01 0.45 -0.59 -0.55 8.46 7.78 2a6rA1 SER 53 HA -0.09 0.26 0.32 -0.75 4.49 4.22 2a6rA1 SER 53 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 2a6rA1 SER 53 HB3 -0.07 -0.01 -0.01 -0.04 3.93 3.80 2a6rA1 GLY 54 H -0.13 0.22 0.22 -0.55 8.43 8.20 2a6rA1 GLY 54 HA2 -0.11 -0.04 0.38 -0.51 4.01 3.74 2a6rA1 GLY 54 HA3 -0.17 0.15 0.80 -0.51 4.01 4.29 2a6rA1 PHE 55 H 0.09 0.46 -0.05 -0.55 8.34 8.29 2a6rA1 PHE 55 HA 0.06 0.24 1.09 -0.75 4.62 5.25 2a6rA1 PHE 55 HB2 -0.04 0.11 0.09 -0.04 3.15 3.26 2a6rA1 PHE 55 HB3 -0.01 0.01 0.15 -0.04 3.06 3.16 2a6rA1 PHE 55 HD2 0.02 0.09 -0.28 -0.04 7.28 7.07 2a6rA1 PHE 55 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.23 2a6rA1 PHE 55 HZ 0.04 -0.06 -0.09 -0.04 7.32 7.18 2a6rA1 TRP 56 H 0.08 0.77 0.52 -0.55 7.97 8.80 2a6rA1 TRP 56 HA -0.11 0.17 1.02 -0.75 4.62 4.95 2a6rA1 TRP 56 HB2 -1.27 -0.01 0.02 -0.04 3.23 1.93 2a6rA1 TRP 56 HB3 -0.37 0.02 -0.02 -0.04 3.23 2.81 2a6rA1 TRP 56 HD1 -0.12 0.01 -0.22 -0.04 7.22 6.85 2a6rA1 TRP 56 HE1 -0.33 -0.03 -0.07 -0.04 10.20 9.72 2a6rA1 TRP 56 HE3 0.09 -0.04 -0.33 -0.04 7.59 7.27 2a6rA1 TRP 56 HZ2 -0.41 -0.05 -0.02 -0.04 7.44 6.92 2a6rA1 TRP 56 HZ3 0.08 0.21 -0.28 -0.04 7.13 7.10 2a6rA1 TRP 56 HH2 -0.02 -0.01 0.00 -0.04 7.19 7.12 2a6rA1 SER 57 H 0.20 0.49 0.33 -0.55 8.46 8.93 2a6rA1 SER 57 HA 0.21 0.35 1.03 -0.75 4.49 5.33 2a6rA1 SER 57 HB2 0.08 -0.03 -0.15 -0.04 3.95 3.80 2a6rA1 SER 57 HB3 0.05 0.02 0.06 -0.04 3.93 4.01 2a6rA1 ARG 58 H 0.24 0.48 0.29 -0.55 8.46 8.92 2a6rA1 ARG 58 HA 0.16 0.37 0.74 -0.75 4.34 4.86 2a6rA1 ARG 58 HB2 0.16 -0.09 0.04 -0.04 1.90 1.96 2a6rA1 ARG 58 HB3 0.09 0.02 -0.02 -0.04 1.80 1.85 2a6rA1 ARG 58 HG2 0.23 0.05 -0.22 -0.04 1.67 1.69 2a6rA1 ARG 58 HG3 0.54 -0.08 -0.28 -0.04 1.67 1.80 2a6rA1 ARG 58 HD2 -0.07 -0.12 -0.11 -0.04 3.22 2.89 2a6rA1 ARG 58 HD3 0.02 0.31 -0.05 -0.04 3.22 3.47 2a6rA1 ARG 59 H 0.06 0.68 0.26 -0.55 8.46 8.91 2a6rA1 ARG 59 HA 0.03 0.10 0.62 -0.75 4.34 4.33 2a6rA1 ARG 59 HB2 0.03 -0.11 0.07 -0.04 1.90 1.84 2a6rA1 ARG 59 HB3 0.02 -0.04 -0.20 -0.04 1.80 1.54 2a6rA1 ARG 59 HG2 0.00 0.02 -0.09 -0.04 1.67 1.56 2a6rA1 ARG 59 HG3 0.03 0.19 -0.02 -0.04 1.67 1.83 2a6rA1 ARG 59 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 2a6rA1 ARG 59 HD3 0.03 -0.06 -0.13 -0.04 3.22 3.01 2a6rA1 ILE 60 H 0.03 0.56 0.44 -0.55 8.25 8.73 2a6rA1 ILE 60 HA -0.03 0.09 0.64 -0.75 4.18 4.13 2a6rA1 ILE 60 HB 0.01 0.05 -0.00 -0.04 1.89 1.91 2a6rA1 ILE 60 HG12 -0.02 -0.01 -0.14 -0.04 1.49 1.28 2a6rA1 ILE 60 HG13 0.04 0.00 -0.19 -0.04 1.21 1.03 2a6rA1 ILE 60 HG23 -0.24 -0.03 -0.09 -0.04 0.93 0.54 2a6rA1 ILE 60 HD13 0.04 -0.02 -0.37 -0.04 0.88 0.49 2a6rA1 THR 61 H 0.04 0.67 0.33 -0.55 8.28 8.77 2a6rA1 THR 61 HA 0.00 0.21 0.57 -0.75 4.39 4.42 2a6rA1 THR 61 HB 0.02 -0.06 0.18 -0.04 4.32 4.43 2a6rA1 THR 61 HG23 -0.03 0.03 -0.18 -0.04 1.22 1.00 2a6rA1 GLU 62 H 0.02 0.14 0.12 -0.55 8.60 8.33 2a6rA1 GLU 62 HA 0.04 0.17 0.42 -0.75 4.29 4.16 2a6rA1 GLU 62 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 2a6rA1 GLU 62 HB3 0.02 -0.08 0.12 -0.04 1.99 2.02 2a6rA1 GLU 62 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.29 2a6rA1 GLU 62 HG3 0.06 0.02 -0.30 -0.04 2.34 2.08 2a6rA1 GLU 63 H -0.04 -0.01 -0.09 -0.55 8.60 7.92 2a6rA1 GLU 63 HA 0.04 0.18 0.50 -0.75 4.29 4.25 2a6rA1 GLU 63 HB2 -0.09 0.01 0.05 -0.04 2.09 2.02 2a6rA1 GLU 63 HB3 -0.39 -0.04 0.04 -0.04 1.99 1.56 2a6rA1 GLU 63 HG2 -0.44 -0.06 -0.14 -0.04 2.34 1.66 2a6rA1 GLU 63 HG3 -0.05 0.03 0.06 -0.04 2.34 2.33 2a6rA1 HIS 64 H -0.02 -0.04 -0.31 -0.55 8.41 7.50 2a6rA1 HIS 64 HA 0.17 0.24 0.87 -0.75 4.63 5.15 2a6rA1 HIS 64 HB2 -0.02 -0.08 0.01 -0.04 3.26 3.13 2a6rA1 HIS 64 HB3 0.12 0.16 -0.12 -0.04 3.20 3.32 2a6rA1 HIS 64 HD2 0.08 -0.00 -0.04 -0.04 6.97 6.96 2a6rA1 HIS 64 HE1 -0.10 0.06 -0.03 -0.04 7.75 7.64 2a6rA1 ARG 65 H 0.20 0.68 0.06 -0.55 8.46 8.84 2a6rA1 ARG 65 HA 0.07 0.10 1.06 -0.75 4.34 4.82 2a6rA1 ARG 65 HB2 0.05 0.06 -0.08 -0.04 1.90 1.89 2a6rA1 ARG 65 HB3 0.04 0.08 -0.09 -0.04 1.80 1.78 2a6rA1 ARG 65 HG2 -0.15 -0.07 -0.46 -0.04 1.67 0.94 2a6rA1 ARG 65 HG3 -0.37 0.00 -0.17 -0.04 1.67 1.09 2a6rA1 ARG 65 HD2 -0.06 0.02 -0.28 -0.04 3.22 2.86 2a6rA1 ARG 65 HD3 -0.01 0.06 -0.31 -0.04 3.22 2.93 2a6rA1 LEU 66 H 0.12 0.70 0.26 -0.55 8.37 8.90 2a6rA1 LEU 66 HA 0.16 0.14 0.87 -0.75 4.35 4.77 2a6rA1 LEU 66 HB2 0.08 -0.04 0.03 -0.04 1.64 1.68 2a6rA1 LEU 66 HB3 0.13 -0.02 0.16 -0.04 1.64 1.88 2a6rA1 LEU 66 HG 0.16 0.01 -0.30 -0.04 1.64 1.47 2a6rA1 LEU 66 HD13 0.06 0.02 0.01 -0.04 0.93 0.98 2a6rA1 LEU 66 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.63 2a6rA1 VAL 67 H 0.19 0.60 0.32 -0.55 8.24 8.80 2a6rA1 VAL 67 HA 0.20 0.41 1.04 -0.75 4.13 5.03 2a6rA1 VAL 67 HB 0.10 -0.24 0.21 -0.04 2.12 2.15 2a6rA1 VAL 67 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.89 2a6rA1 VAL 67 HG23 0.15 0.01 -0.09 -0.04 0.95 0.97 2a6rA1 TYR 68 H 0.09 0.69 0.43 -0.55 8.29 8.95 2a6rA1 TYR 68 HA 0.24 0.07 1.04 -0.75 4.56 5.16 2a6rA1 TYR 68 HB2 0.03 0.06 0.10 -0.04 3.06 3.21 2a6rA1 TYR 68 HB3 0.04 -0.07 -0.29 -0.04 2.98 2.62 2a6rA1 TYR 68 HD2 0.06 0.01 -0.30 -0.04 7.15 6.89 2a6rA1 TYR 68 HE2 -0.05 0.04 -0.18 -0.04 6.85 6.61 2a6rA1 ALA 69 H 0.29 0.52 0.41 -0.55 8.40 9.07 2a6rA1 ALA 69 HA 0.08 0.17 0.85 -0.75 4.34 4.69 2a6rA1 ALA 69 HB3 -0.29 -0.00 0.01 -0.04 1.41 1.09 2a6rA1 VAL 70 H 0.16 0.25 0.20 -0.55 8.24 8.30 2a6rA1 VAL 70 HA 0.03 0.31 1.33 -0.75 4.13 5.05 2a6rA1 VAL 70 HB 0.07 -0.05 0.11 -0.04 2.12 2.21 2a6rA1 VAL 70 HG13 -0.12 0.03 -0.09 -0.04 0.97 0.75 2a6rA1 VAL 70 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 2a6rA1 THR 71 H 0.00 0.60 0.34 -0.55 8.28 8.67 2a6rA1 THR 71 HA 0.03 0.22 0.87 -0.75 4.39 4.75 2a6rA1 THR 71 HB 0.00 -0.09 0.20 -0.04 4.32 4.39 2a6rA1 THR 71 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.11 2a6rA1 ASP 72 H 0.01 0.13 0.16 -0.55 8.40 8.15 2a6rA1 ASP 72 HA -0.00 0.16 0.39 -0.75 4.63 4.42 2a6rA1 ASP 72 HB2 -0.00 0.05 0.12 -0.04 2.71 2.84 2a6rA1 ASP 72 HB3 0.00 0.00 0.14 -0.04 2.70 2.81 2a6rA1 ASP 73 H -0.01 -0.10 -0.33 -0.55 8.40 7.41 2a6rA1 ASP 73 HA -0.02 0.31 0.87 -0.75 4.63 5.03 2a6rA1 ASP 73 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 2a6rA1 ASP 73 HB3 -0.01 0.02 -0.18 -0.04 2.70 2.50 2a6rA1 SER 74 H -0.02 0.14 -0.03 -0.55 8.46 8.00 2a6rA1 SER 74 HA -0.04 0.22 0.62 -0.75 4.49 4.54 2a6rA1 SER 74 HB2 -0.03 0.08 -0.06 -0.04 3.95 3.91 2a6rA1 SER 74 HB3 -0.02 0.07 -0.25 -0.04 3.93 3.70 2a6rA1 LEU 75 H -0.07 0.77 0.27 -0.55 8.37 8.80 2a6rA1 LEU 75 HA -0.03 0.24 0.98 -0.75 4.35 4.78 2a6rA1 LEU 75 HB2 -0.13 0.07 -0.05 -0.04 1.64 1.49 2a6rA1 LEU 75 HB3 -0.14 0.02 0.13 -0.04 1.64 1.61 2a6rA1 LEU 75 HG -0.23 -0.12 -0.24 -0.04 1.64 1.01 2a6rA1 LEU 75 HD13 -0.15 0.03 -0.09 -0.04 0.93 0.68 2a6rA1 LEU 75 HD23 -0.25 0.00 -0.09 -0.04 0.89 0.51 2a6rA1 LEU 76 H 0.04 0.75 0.34 -0.55 8.37 8.96 2a6rA1 LEU 76 HA -0.05 0.19 1.04 -0.75 4.35 4.77 2a6rA1 LEU 76 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.58 2a6rA1 LEU 76 HB3 0.08 0.03 0.15 -0.04 1.64 1.86 2a6rA1 LEU 76 HG 0.22 -0.07 -0.52 -0.04 1.64 1.23 2a6rA1 LEU 76 HD13 0.09 0.04 -0.12 -0.04 0.93 0.89 2a6rA1 LEU 76 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 2a6rA1 ILE 77 H -0.17 0.85 0.40 -0.55 8.25 8.78 2a6rA1 ILE 77 HA 0.04 0.22 0.94 -0.75 4.18 4.63 2a6rA1 ILE 77 HB -0.42 -0.12 0.16 -0.04 1.89 1.46 2a6rA1 ILE 77 HG12 -0.74 0.07 -0.10 -0.04 1.49 0.67 2a6rA1 ILE 77 HG13 -1.50 -0.03 -0.10 -0.04 1.21 -0.46 2a6rA1 ILE 77 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 2a6rA1 ILE 77 HD13 -0.29 0.02 -0.23 -0.04 0.88 0.35 2a6rA1 ALA 78 H 0.16 0.77 0.41 -0.55 8.40 9.20 2a6rA1 ALA 78 HA 0.12 0.02 0.76 -0.75 4.34 4.48 2a6rA1 ALA 78 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 2a6rA1 ALA 79 H 0.14 0.50 0.30 -0.55 8.40 8.79 2a6rA1 ALA 79 HA 0.20 -0.02 0.47 -0.75 4.34 4.23 2a6rA1 ALA 79 HB3 0.15 0.06 -0.02 -0.04 1.41 1.55 2a6rA1 CYS 80 H 0.23 0.10 0.10 -0.55 8.50 8.38 2a6rA1 CYS 80 HA 0.22 0.42 0.65 -0.75 4.58 5.11 2a6rA1 CYS 80 HB2 0.27 0.01 0.13 -0.04 2.97 3.33 2a6rA1 CYS 80 HB3 0.28 0.06 -0.05 -0.04 2.97 3.22 2a6rA1 ARG 81 H 0.20 0.27 0.05 -0.55 8.46 8.42 2a6rA1 ARG 81 HA 0.24 0.06 0.63 -0.75 4.34 4.51 2a6rA1 ARG 81 HB2 -0.05 0.03 -0.13 -0.04 1.90 1.70 2a6rA1 ARG 81 HB3 -0.11 -0.03 0.05 -0.04 1.80 1.66 2a6rA1 ARG 81 HG2 -1.46 0.01 -0.12 -0.04 1.67 0.06 2a6rA1 ARG 81 HG3 -0.61 0.00 0.06 -0.04 1.67 1.08 2a6rA1 ARG 81 HD2 -0.96 0.02 -0.01 -0.04 3.22 2.23 2a6rA1 ARG 81 HD3 -0.50 -0.01 -0.04 -0.04 3.22 2.62 2a6rA1 TYR 82 H 0.78 0.04 0.09 -0.55 8.29 8.65 2a6rA1 TYR 82 HA 0.13 0.24 0.41 -0.75 4.56 4.59 2a6rA1 TYR 82 HB2 0.02 0.28 0.25 -0.04 3.06 3.56 2a6rA1 TYR 82 HB3 -0.07 -0.10 0.25 -0.04 2.98 3.02 2a6rA1 TYR 82 HD2 0.02 0.08 -0.04 -0.04 7.15 7.17 2a6rA1 TYR 82 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 2a6rA1 HIS 83 H 0.05 0.09 0.18 -0.55 8.41 8.18 2a6rA1 HIS 83 HA 0.04 0.13 0.55 -0.75 4.63 4.59 2a6rA1 HIS 83 HB2 -0.42 -0.04 0.09 -0.04 3.26 2.84 2a6rA1 HIS 83 HB3 -0.04 0.01 0.00 -0.04 3.20 3.12 2a6rA1 HIS 83 HD2 0.01 0.13 -0.31 -0.04 6.97 6.75 2a6rA1 HIS 83 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 2a6rA1 TYR 84 H -0.12 0.26 -0.16 -0.55 8.29 7.72 2a6rA1 TYR 84 HA 0.10 0.11 0.10 -0.75 4.56 4.12 2a6rA1 TYR 84 HB2 0.00 -0.01 0.01 -0.04 3.06 3.02 2a6rA1 TYR 84 HB3 0.04 0.25 0.03 -0.04 2.98 3.27 2a6rA1 TYR 84 HD2 0.07 0.08 -0.14 -0.04 7.15 7.11 2a6rA1 TYR 84 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82