============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 2 1.040 10.253 44.724 3.699 -99.200 -91.000 TRP6 2 1.020 12.469 44.195 3.083 -99.200 -91.000 TYR 8 0.840 11.142 55.657 10.736 -99.200 -91.000 TRP 10 1.040 9.978 47.559 16.673 -99.200 -91.000 TRP6 10 1.020 8.356 46.189 17.743 -99.200 -91.000 PHE 14 1.000 9.809 47.540 10.692 -99.200 -91.000 PHE 17 1.000 9.512 36.599 16.624 -99.200 -91.000 TYR 18 0.840 17.473 36.277 18.611 -99.200 -91.000 HIS 25 0.900 16.377 45.896 15.513 -99.200 -91.000 PHE 29 1.000 11.382 51.419 13.351 -99.200 -91.000 PHE 33 1.000 7.811 60.373 16.922 -99.200 -91.000 HIS 54 0.900 20.569 47.133 17.125 -99.200 -91.000 PHE 55 1.000 24.071 49.779 13.255 -99.200 -91.000 HIS 57 0.900 22.994 43.500 22.983 -99.200 -91.000 TYR 67 0.840 24.073 35.599 10.933 -99.200 -91.000 HIS 73 0.900 23.680 42.360 10.216 -99.200 -91.000 HIS 77 0.900 25.231 46.362 12.132 -99.200 -91.000 PHE 80 1.000 22.094 54.369 9.312 -99.200 -91.000 TYR 98 0.840 21.186 56.585 3.420 -99.200 -91.000 TRP 102 1.040 21.040 51.797 5.834 -99.200 -91.000 TRP6 102 1.020 21.453 50.763 7.949 -99.200 -91.000 HIS 106 0.900 20.931 46.623 8.897 -99.200 -91.000 PHE 112 1.000 12.442 40.846 9.905 -99.200 -91.000 TYR 114 0.840 19.701 39.417 13.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7eA1 GLY 1 HA2 -0.31 -0.06 0.13 -0.51 4.01 3.27 1a7eA1 GLY 1 HA3 -0.07 -0.02 0.12 -0.51 4.01 3.53 1a7eA1 TRP 2 H 0.28 0.03 0.03 -0.55 7.97 7.75 1a7eA1 TRP 2 HE1 -0.13 0.01 -0.02 -0.04 10.20 10.01 1a7eA1 TRP 2 HA -0.06 0.07 0.51 -0.75 4.62 4.38 1a7eA1 TRP 2 HB2 -0.07 -0.03 -0.00 -0.04 3.23 3.08 1a7eA1 TRP 2 HB3 -0.10 0.04 0.04 -0.04 3.23 3.17 1a7eA1 TRP 2 HD1 -0.16 -0.03 0.02 -0.04 7.22 7.00 1a7eA1 TRP 2 HE3 -0.14 -0.05 0.01 -0.04 7.59 7.37 1a7eA1 TRP 2 HZ2 -0.11 0.03 -0.07 -0.04 7.44 7.25 1a7eA1 TRP 2 HZ3 -0.17 0.02 0.03 -0.04 7.13 6.97 1a7eA1 TRP 2 HH2 -0.13 0.04 -0.08 -0.04 7.19 6.97 1a7eA1 GLU 3 H 0.17 0.06 0.11 -0.55 8.60 8.38 1a7eA1 GLU 3 HA 0.09 0.05 0.49 -0.75 4.29 4.17 1a7eA1 GLU 3 HB2 0.07 0.00 0.11 -0.04 2.09 2.23 1a7eA1 GLU 3 HB3 0.10 -0.05 0.02 -0.04 1.99 2.02 1a7eA1 GLU 3 HG2 0.08 0.06 -0.28 -0.04 2.34 2.16 1a7eA1 GLU 3 HG3 0.06 0.01 -0.00 -0.04 2.34 2.37 1a7eA1 ILE 4 H 0.12 0.12 0.10 -0.55 8.25 8.05 1a7eA1 ILE 4 HA 0.25 0.14 0.63 -0.75 4.18 4.45 1a7eA1 ILE 4 HB 0.13 -0.05 0.12 -0.04 1.89 2.05 1a7eA1 ILE 4 HG12 0.12 0.06 -0.02 -0.04 1.49 1.61 1a7eA1 ILE 4 HG13 0.11 -0.05 -0.04 -0.04 1.21 1.18 1a7eA1 ILE 4 HG23 0.26 0.02 -0.13 -0.04 0.93 1.04 1a7eA1 ILE 4 HD13 0.17 0.02 -0.18 -0.04 0.88 0.84 1a7eA1 PRO 5 HA 0.09 -0.01 0.35 -0.51 4.44 4.37 1a7eA1 PRO 5 HB2 -0.06 -0.09 0.18 -0.04 2.28 2.27 1a7eA1 PRO 5 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1a7eA1 PRO 5 HG2 -0.06 0.04 0.09 -0.04 2.03 2.06 1a7eA1 PRO 5 HG3 0.16 0.00 -0.01 -0.04 2.03 2.15 1a7eA1 PRO 5 HD2 0.09 0.04 0.18 -0.04 3.68 3.95 1a7eA1 PRO 5 HD3 0.25 0.35 0.29 -0.04 3.65 4.49 1a7eA1 GLU 6 H 0.09 0.17 0.08 -0.55 8.60 8.39 1a7eA1 GLU 6 HA 0.17 -0.07 0.31 -0.75 4.29 3.94 1a7eA1 GLU 6 HB2 0.12 0.09 -0.09 -0.04 2.09 2.17 1a7eA1 GLU 6 HB3 0.09 -0.01 0.08 -0.04 1.99 2.11 1a7eA1 GLU 6 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.33 1a7eA1 GLU 6 HG3 0.07 -0.01 -0.10 -0.04 2.34 2.26 1a7eA1 PRO 7 HA 0.21 0.06 0.28 -0.51 4.44 4.48 1a7eA1 PRO 7 HB2 0.22 0.05 -0.12 -0.04 2.28 2.39 1a7eA1 PRO 7 HB3 0.23 0.04 0.06 -0.04 2.02 2.31 1a7eA1 PRO 7 HG2 0.05 -0.00 -0.03 -0.04 2.03 2.00 1a7eA1 PRO 7 HG3 0.08 0.03 0.04 -0.04 2.03 2.14 1a7eA1 PRO 7 HD2 0.06 0.18 0.59 -0.04 3.68 4.46 1a7eA1 PRO 7 HD3 0.09 0.06 0.13 -0.04 3.65 3.89 1a7eA1 TYR 8 H 0.45 0.11 0.01 -0.55 8.29 8.31 1a7eA1 TYR 8 HA 0.18 0.22 0.46 -0.75 4.56 4.67 1a7eA1 TYR 8 HB2 0.17 0.03 0.10 -0.04 3.06 3.32 1a7eA1 TYR 8 HB3 0.29 -0.07 0.19 -0.04 2.98 3.35 1a7eA1 TYR 8 HD2 0.17 0.12 0.03 -0.04 7.15 7.43 1a7eA1 TYR 8 HE2 -0.10 0.01 0.02 -0.04 6.85 6.73 1a7eA1 VAL 9 H -0.08 0.42 0.15 -0.55 8.24 8.18 1a7eA1 VAL 9 HA -0.09 0.14 0.81 -0.75 4.13 4.24 1a7eA1 VAL 9 HB -0.14 -0.00 0.07 -0.04 2.12 2.01 1a7eA1 VAL 9 HG13 -0.23 -0.02 -0.29 -0.04 0.97 0.38 1a7eA1 VAL 9 HG23 -0.09 0.04 -0.15 -0.04 0.95 0.71 1a7eA1 TRP 10 H -0.24 0.09 0.12 -0.55 7.97 7.39 1a7eA1 TRP 10 HE1 0.13 0.02 -0.14 -0.04 10.20 10.17 1a7eA1 TRP 10 HA -1.97 0.10 0.61 -0.75 4.62 2.61 1a7eA1 TRP 10 HB2 -0.75 0.02 0.09 -0.04 3.23 2.56 1a7eA1 TRP 10 HB3 -0.38 -0.02 0.09 -0.04 3.23 2.88 1a7eA1 TRP 10 HD1 -0.14 0.03 -0.16 -0.04 7.22 6.91 1a7eA1 TRP 10 HE3 -0.16 0.01 -0.40 -0.04 7.59 7.01 1a7eA1 TRP 10 HZ2 -0.04 -0.10 -0.12 -0.04 7.44 7.14 1a7eA1 TRP 10 HZ3 -0.08 -0.00 -0.16 -0.04 7.13 6.85 1a7eA1 TRP 10 HH2 -0.09 -0.00 -0.09 -0.04 7.19 6.96 1a7eA1 ASP 11 H -0.90 0.21 0.20 -0.55 8.40 7.36 1a7eA1 ASP 11 HA -0.23 0.20 0.39 -0.75 4.63 4.24 1a7eA1 ASP 11 HB2 -0.19 -0.04 0.15 -0.04 2.71 2.59 1a7eA1 ASP 11 HB3 -0.18 0.19 -0.10 -0.04 2.70 2.57 1a7eA1 GLU 12 H -0.35 0.22 0.12 -0.55 8.60 8.05 1a7eA1 GLU 12 HA -0.83 0.04 0.26 -0.75 4.29 3.01 1a7eA1 GLU 12 HB2 -0.16 0.03 0.09 -0.04 2.09 2.01 1a7eA1 GLU 12 HB3 -0.13 0.06 0.04 -0.04 1.99 1.91 1a7eA1 GLU 12 HG2 0.10 -0.01 0.04 -0.04 2.34 2.43 1a7eA1 GLU 12 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 1a7eA1 SER 13 H -0.36 0.08 -0.29 -0.55 8.46 7.34 1a7eA1 SER 13 HA -0.20 0.14 0.51 -0.75 4.49 4.19 1a7eA1 SER 13 HB2 -0.25 0.07 0.10 -0.04 3.95 3.83 1a7eA1 SER 13 HB3 -0.21 -0.03 0.07 -0.04 3.93 3.71 1a7eA1 PHE 14 H -0.51 0.36 -0.22 -0.55 8.34 7.42 1a7eA1 PHE 14 HA -0.07 0.20 0.75 -0.75 4.62 4.75 1a7eA1 PHE 14 HB2 -1.07 0.04 0.07 -0.04 3.15 2.15 1a7eA1 PHE 14 HB3 -0.09 -0.05 0.08 -0.04 3.06 2.97 1a7eA1 PHE 14 HD2 -0.50 -0.04 0.08 -0.04 7.28 6.77 1a7eA1 PHE 14 HE2 -0.24 0.03 0.06 -0.04 7.38 7.19 1a7eA1 PHE 14 HZ -0.04 0.14 0.03 -0.04 7.32 7.41 1a7eA1 ARG 15 H -0.24 0.33 -0.30 -0.55 8.46 7.70 1a7eA1 ARG 15 HA 0.31 -0.13 0.44 -0.75 4.34 4.21 1a7eA1 ARG 15 HB2 -0.03 -0.04 0.14 -0.04 1.90 1.92 1a7eA1 ARG 15 HB3 -0.47 0.19 0.12 -0.04 1.80 1.61 1a7eA1 ARG 15 HG2 -1.63 0.02 -0.22 -0.04 1.67 -0.20 1a7eA1 ARG 15 HG3 -0.25 -0.19 0.05 -0.04 1.67 1.24 1a7eA1 ARG 15 HD2 -0.37 0.11 0.02 -0.04 3.22 2.94 1a7eA1 ARG 15 HD3 -0.61 0.01 -0.03 -0.04 3.22 2.55 1a7eA1 VAL 16 H 0.13 -0.01 0.19 -0.55 8.24 8.00 1a7eA1 VAL 16 HA -0.06 0.36 0.90 -0.75 4.13 4.57 1a7eA1 VAL 16 HB 0.50 0.02 0.02 -0.04 2.12 2.62 1a7eA1 VAL 16 HG13 0.36 0.07 -0.16 -0.04 0.97 1.20 1a7eA1 VAL 16 HG23 0.42 -0.04 -0.06 -0.04 0.95 1.22 1a7eA1 PHE 17 H -0.23 -0.03 -0.00 -0.55 8.34 7.52 1a7eA1 PHE 17 HA -0.05 -0.02 0.23 -0.75 4.62 4.03 1a7eA1 PHE 17 HB2 -0.31 0.20 0.16 -0.04 3.15 3.16 1a7eA1 PHE 17 HB3 -0.20 -0.01 0.18 -0.04 3.06 2.98 1a7eA1 PHE 17 HD2 -0.11 0.05 -0.24 -0.04 7.28 6.93 1a7eA1 PHE 17 HE2 -0.11 0.05 -0.07 -0.04 7.38 7.20 1a7eA1 PHE 17 HZ -0.08 0.02 -0.05 -0.04 7.32 7.17 1a7eA1 TYR 18 H 0.11 0.09 -0.20 -0.55 8.29 7.74 1a7eA1 TYR 18 HA 0.06 0.19 0.62 -0.75 4.56 4.68 1a7eA1 TYR 18 HB2 0.06 -0.06 0.08 -0.04 3.06 3.09 1a7eA1 TYR 18 HB3 -0.01 -0.02 0.09 -0.04 2.98 3.00 1a7eA1 TYR 18 HD2 0.13 -0.04 -0.05 -0.04 7.15 7.15 1a7eA1 TYR 18 HE2 0.12 0.05 0.02 -0.04 6.85 7.00 1a7eA1 GLU 19 H 0.09 0.31 0.04 -0.55 8.60 8.49 1a7eA1 GLU 19 HA 0.01 0.04 0.33 -0.75 4.29 3.92 1a7eA1 GLU 19 HB2 0.05 0.01 0.14 -0.04 2.09 2.25 1a7eA1 GLU 19 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1a7eA1 GLU 19 HG2 0.03 0.02 0.04 -0.04 2.34 2.40 1a7eA1 GLU 19 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 1a7eA1 GLN 20 H 0.08 0.14 -0.13 -0.55 8.47 8.01 1a7eA1 GLN 20 HE21 0.03 0.05 -0.00 -0.04 6.97 7.01 1a7eA1 GLN 20 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.68 1a7eA1 GLN 20 HA 0.04 0.13 0.51 -0.75 4.36 4.29 1a7eA1 GLN 20 HB2 0.16 -0.00 0.07 -0.04 2.15 2.33 1a7eA1 GLN 20 HB3 0.27 0.07 -0.03 -0.04 2.02 2.29 1a7eA1 GLN 20 HG2 0.06 0.03 0.02 -0.04 2.40 2.47 1a7eA1 GLN 20 HG3 0.07 -0.04 0.02 -0.04 2.39 2.40 1a7eA1 LEU 21 H 0.05 0.12 -0.20 -0.55 8.37 7.78 1a7eA1 LEU 21 HA 0.03 0.10 0.50 -0.75 4.35 4.22 1a7eA1 LEU 21 HB2 0.12 0.03 0.09 -0.04 1.64 1.83 1a7eA1 LEU 21 HB3 0.03 0.05 0.02 -0.04 1.64 1.70 1a7eA1 LEU 21 HG -0.14 -0.08 0.01 -0.04 1.64 1.39 1a7eA1 LEU 21 HD13 -0.22 0.03 -0.00 -0.04 0.93 0.69 1a7eA1 LEU 21 HD23 -0.20 0.02 -0.06 -0.04 0.89 0.61 1a7eA1 ASP 22 H 0.02 0.59 -0.05 -0.55 8.40 8.41 1a7eA1 ASP 22 HA 0.07 0.08 0.53 -0.75 4.63 4.55 1a7eA1 ASP 22 HB2 -0.04 0.07 0.11 -0.04 2.71 2.81 1a7eA1 ASP 22 HB3 -0.14 0.04 -0.01 -0.04 2.70 2.55 1a7eA1 GLU 23 H -0.10 0.60 -0.14 -0.55 8.60 8.42 1a7eA1 GLU 23 HA -0.25 0.01 0.38 -0.75 4.29 3.68 1a7eA1 GLU 23 HB2 -0.06 0.13 0.25 -0.04 2.09 2.37 1a7eA1 GLU 23 HB3 -0.06 0.02 -0.06 -0.04 1.99 1.85 1a7eA1 GLU 23 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 1a7eA1 GLU 23 HG3 -0.13 -0.03 0.06 -0.04 2.34 2.20 1a7eA1 GLU 24 H -0.07 0.44 -0.23 -0.55 8.60 8.19 1a7eA1 GLU 24 HA -0.02 0.04 0.44 -0.75 4.29 3.99 1a7eA1 GLU 24 HB2 -0.04 0.10 0.22 -0.04 2.09 2.33 1a7eA1 GLU 24 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 1a7eA1 GLU 24 HG2 0.12 -0.01 0.03 -0.04 2.34 2.43 1a7eA1 GLU 24 HG3 0.08 0.02 0.07 -0.04 2.34 2.47 1a7eA1 HIS 25 H -0.15 0.49 -0.21 -0.55 8.41 7.99 1a7eA1 HIS 25 HA -0.04 0.03 0.40 -0.75 4.63 4.27 1a7eA1 HIS 25 HB2 0.17 0.09 0.22 -0.04 3.26 3.70 1a7eA1 HIS 25 HB3 0.43 -0.04 0.04 -0.04 3.20 3.59 1a7eA1 HIS 25 HD2 -0.43 -0.05 -0.07 -0.04 6.97 6.39 1a7eA1 HIS 25 HE1 0.40 -0.00 -0.04 -0.04 7.75 8.06 1a7eA1 LYS 26 H -0.18 0.57 -0.14 -0.55 8.42 8.12 1a7eA1 LYS 26 HA -0.06 -0.05 0.45 -0.75 4.32 3.91 1a7eA1 LYS 26 HB2 -0.30 0.24 0.19 -0.04 1.87 1.96 1a7eA1 LYS 26 HB3 -0.27 -0.04 0.02 -0.04 1.79 1.45 1a7eA1 LYS 26 HG2 -1.27 -0.08 0.01 -0.04 1.46 0.08 1a7eA1 LYS 26 HG3 -1.39 0.18 0.04 -0.04 1.46 0.25 1a7eA1 LYS 26 HD2 -0.54 -0.01 -0.06 -0.04 1.69 1.04 1a7eA1 LYS 26 HD3 -0.50 -0.00 -0.02 -0.04 1.68 1.11 1a7eA1 LYS 26 HE2 -2.15 -0.03 -0.10 -0.04 2.99 0.67 1a7eA1 LYS 26 HE3 -1.26 -0.05 -0.15 -0.04 2.99 1.50 1a7eA1 LYS 27 H -0.03 0.48 -0.26 -0.55 8.42 8.05 1a7eA1 LYS 27 HA 0.02 0.02 0.47 -0.75 4.32 4.08 1a7eA1 LYS 27 HB2 0.00 0.15 0.15 -0.04 1.87 2.13 1a7eA1 LYS 27 HB3 0.02 -0.05 0.05 -0.04 1.79 1.76 1a7eA1 LYS 27 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.36 1a7eA1 LYS 27 HG3 -0.04 0.16 0.03 -0.04 1.46 1.56 1a7eA1 LYS 27 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1a7eA1 LYS 27 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1a7eA1 LYS 27 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 1a7eA1 LYS 27 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1a7eA1 ILE 28 H 0.09 0.42 -0.29 -0.55 8.25 7.92 1a7eA1 ILE 28 HA 0.06 0.04 0.51 -0.75 4.18 4.04 1a7eA1 ILE 28 HB 0.07 0.11 0.17 -0.04 1.89 2.20 1a7eA1 ILE 28 HG12 0.02 -0.05 -0.08 -0.04 1.49 1.35 1a7eA1 ILE 28 HG13 0.02 0.13 -0.04 -0.04 1.21 1.29 1a7eA1 ILE 28 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 1a7eA1 ILE 28 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.84 1a7eA1 PHE 29 H 0.28 0.55 -0.04 -0.55 8.34 8.58 1a7eA1 PHE 29 HA 0.21 0.04 0.41 -0.75 4.62 4.52 1a7eA1 PHE 29 HB2 0.01 0.11 0.21 -0.04 3.15 3.44 1a7eA1 PHE 29 HB3 -0.07 -0.02 -0.05 -0.04 3.06 2.88 1a7eA1 PHE 29 HD2 -0.42 0.16 -0.24 -0.04 7.28 6.74 1a7eA1 PHE 29 HE2 -0.68 0.03 -0.06 -0.04 7.38 6.63 1a7eA1 PHE 29 HZ -1.95 0.02 -0.02 -0.04 7.32 5.32 1a7eA1 LYS 30 H 0.18 0.54 -0.12 -0.55 8.42 8.46 1a7eA1 LYS 30 HA 0.18 0.02 0.38 -0.75 4.32 4.14 1a7eA1 LYS 30 HB2 0.03 0.01 0.12 -0.04 1.87 2.00 1a7eA1 LYS 30 HB3 0.07 0.08 0.18 -0.04 1.79 2.08 1a7eA1 LYS 30 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 1a7eA1 LYS 30 HG3 0.09 0.02 -0.15 -0.04 1.46 1.37 1a7eA1 LYS 30 HD2 0.23 -0.05 0.03 -0.04 1.69 1.87 1a7eA1 LYS 30 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 1a7eA1 LYS 30 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1a7eA1 LYS 30 HE3 0.09 0.00 -0.04 -0.04 2.99 3.00 1a7eA1 GLY 31 H 0.12 0.55 -0.25 -0.55 8.43 8.31 1a7eA1 GLY 31 HA2 0.08 -0.02 0.41 -0.51 4.01 3.97 1a7eA1 GLY 31 HA3 0.07 0.06 0.34 -0.51 4.01 3.98 1a7eA1 ILE 32 H 0.16 0.62 -0.14 -0.55 8.25 8.34 1a7eA1 ILE 32 HA 0.05 -0.01 0.47 -0.75 4.18 3.93 1a7eA1 ILE 32 HB 0.25 0.15 0.18 -0.04 1.89 2.42 1a7eA1 ILE 32 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.43 1a7eA1 ILE 32 HG13 0.10 0.12 0.06 -0.04 1.21 1.45 1a7eA1 ILE 32 HG23 -0.26 -0.02 -0.10 -0.04 0.93 0.51 1a7eA1 ILE 32 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.77 1a7eA1 PHE 33 H 0.41 0.73 0.04 -0.55 8.34 8.97 1a7eA1 PHE 33 HA 0.13 -0.05 0.44 -0.75 4.62 4.38 1a7eA1 PHE 33 HB2 0.25 0.29 0.18 -0.04 3.15 3.82 1a7eA1 PHE 33 HB3 0.14 0.06 0.21 -0.04 3.06 3.43 1a7eA1 PHE 33 HD2 0.11 -0.01 -0.05 -0.04 7.28 7.29 1a7eA1 PHE 33 HE2 0.06 -0.04 -0.05 -0.04 7.38 7.31 1a7eA1 PHE 33 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.27 1a7eA1 ASP 34 H 0.24 0.67 -0.23 -0.55 8.40 8.53 1a7eA1 ASP 34 HA -0.06 -0.00 0.41 -0.75 4.63 4.22 1a7eA1 ASP 34 HB2 0.08 0.14 0.17 -0.04 2.71 3.06 1a7eA1 ASP 34 HB3 0.04 -0.07 0.01 -0.04 2.70 2.63 1a7eA1 CYS 35 H 0.03 0.53 -0.11 -0.55 8.50 8.41 1a7eA1 CYS 35 HA -0.02 0.06 0.41 -0.75 4.58 4.27 1a7eA1 CYS 35 HB2 -0.01 0.16 0.16 -0.04 2.97 3.24 1a7eA1 CYS 35 HB3 -0.02 -0.11 -0.05 -0.04 2.97 2.75 1a7eA1 ILE 36 H -0.05 0.60 -0.21 -0.55 8.25 8.04 1a7eA1 ILE 36 HA -0.06 -0.02 0.41 -0.75 4.18 3.77 1a7eA1 ILE 36 HB -0.12 0.15 0.19 -0.04 1.89 2.06 1a7eA1 ILE 36 HG12 -0.07 -0.08 -0.00 -0.04 1.49 1.30 1a7eA1 ILE 36 HG13 -0.06 0.17 0.00 -0.04 1.21 1.28 1a7eA1 ILE 36 HG23 -0.06 -0.03 -0.08 -0.04 0.93 0.72 1a7eA1 ILE 36 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71 1a7eA1 ARG 37 H -0.20 0.45 -0.17 -0.55 8.46 7.98 1a7eA1 ARG 37 HA -0.12 0.09 0.51 -0.75 4.34 4.07 1a7eA1 ARG 37 HB2 -0.17 -0.06 0.08 -0.04 1.90 1.71 1a7eA1 ARG 37 HB3 -0.39 -0.03 0.07 -0.04 1.80 1.41 1a7eA1 ARG 37 HG2 -0.30 0.19 0.17 -0.04 1.67 1.69 1a7eA1 ARG 37 HG3 -0.13 -0.01 -0.15 -0.04 1.67 1.34 1a7eA1 ARG 37 HD2 -0.15 -0.05 -0.03 -0.04 3.22 2.95 1a7eA1 ARG 37 HD3 -0.78 -0.02 -0.06 -0.04 3.22 2.33 1a7eA1 ASP 38 H -0.08 0.49 -0.28 -0.55 8.40 7.98 1a7eA1 ASP 38 HA -0.04 0.04 0.57 -0.75 4.63 4.45 1a7eA1 ASP 38 HB2 -0.03 0.05 -0.04 -0.04 2.71 2.65 1a7eA1 ASP 38 HB3 -0.03 0.07 0.18 -0.04 2.70 2.88 1a7eA1 ASN 39 H -0.03 0.17 -0.03 -0.55 8.53 8.10 1a7eA1 ASN 39 HD21 -0.02 0.31 0.10 -0.04 7.03 7.38 1a7eA1 ASN 39 HD22 -0.02 0.02 0.06 -0.04 7.74 7.75 1a7eA1 ASN 39 HA -0.03 0.11 0.53 -0.75 4.76 4.61 1a7eA1 ASN 39 HB2 -0.03 0.19 0.14 -0.04 2.88 3.14 1a7eA1 ASN 39 HB3 -0.02 -0.06 0.25 -0.04 2.79 2.91 1a7eA1 SER 40 H -0.02 0.51 0.41 -0.55 8.46 8.82 1a7eA1 SER 40 HA -0.02 0.24 0.81 -0.75 4.49 4.77 1a7eA1 SER 40 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1a7eA1 SER 40 HB3 -0.01 0.07 -0.14 -0.04 3.93 3.81 1a7eA1 ALA 41 H -0.02 0.21 0.17 -0.55 8.40 8.22 1a7eA1 ALA 41 HA -0.02 0.06 0.49 -0.75 4.34 4.11 1a7eA1 ALA 41 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 1a7eA1 PRO 42 HA -0.01 0.08 0.53 -0.51 4.44 4.53 1a7eA1 PRO 42 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 1a7eA1 PRO 42 HB3 -0.01 0.07 0.07 -0.04 2.02 2.12 1a7eA1 PRO 42 HG2 -0.01 0.08 0.06 -0.04 2.03 2.13 1a7eA1 PRO 42 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1a7eA1 PRO 42 HD2 -0.01 0.05 0.05 -0.04 3.68 3.72 1a7eA1 PRO 42 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 1a7eA1 ASN 43 H -0.01 0.10 -0.32 -0.55 8.53 7.75 1a7eA1 ASN 43 HD21 0.00 -0.08 0.02 -0.04 7.03 6.94 1a7eA1 ASN 43 HD22 -0.01 0.60 0.14 -0.04 7.74 8.43 1a7eA1 ASN 43 HA 0.00 0.04 0.31 -0.75 4.76 4.35 1a7eA1 ASN 43 HB2 -0.01 -0.02 0.23 -0.04 2.88 3.05 1a7eA1 ASN 43 HB3 -0.00 0.04 0.01 -0.04 2.79 2.79 1a7eA1 LEU 44 H -0.02 0.47 -0.12 -0.55 8.37 8.16 1a7eA1 LEU 44 HA -0.03 0.04 0.34 -0.75 4.35 3.95 1a7eA1 LEU 44 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.57 1a7eA1 LEU 44 HB3 -0.03 0.07 0.14 -0.04 1.64 1.78 1a7eA1 LEU 44 HG -0.05 0.05 -0.29 -0.04 1.64 1.31 1a7eA1 LEU 44 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.79 1a7eA1 LEU 44 HD23 -0.05 0.02 -0.35 -0.04 0.89 0.47 1a7eA1 ALA 45 H -0.03 0.53 -0.07 -0.55 8.40 8.28 1a7eA1 ALA 45 HA -0.04 0.06 0.48 -0.75 4.34 4.08 1a7eA1 ALA 45 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 1a7eA1 THR 46 H -0.01 0.60 -0.17 -0.55 8.28 8.14 1a7eA1 THR 46 HA -0.01 -0.01 0.47 -0.75 4.39 4.09 1a7eA1 THR 46 HB 0.00 0.17 0.19 -0.04 4.32 4.64 1a7eA1 THR 46 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1a7eA1 LEU 47 H -0.01 0.59 -0.09 -0.55 8.37 8.31 1a7eA1 LEU 47 HA -0.00 -0.05 0.32 -0.75 4.35 3.87 1a7eA1 LEU 47 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 1a7eA1 LEU 47 HB3 -0.03 0.19 0.21 -0.04 1.64 1.97 1a7eA1 LEU 47 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 1a7eA1 LEU 47 HD13 0.05 -0.05 0.01 -0.04 0.93 0.90 1a7eA1 LEU 47 HD23 0.00 0.01 -0.06 -0.04 0.89 0.79 1a7eA1 VAL 48 H -0.05 0.57 -0.23 -0.55 8.24 7.98 1a7eA1 VAL 48 HA -0.12 -0.02 0.32 -0.75 4.13 3.56 1a7eA1 VAL 48 HB -0.06 0.11 0.20 -0.04 2.12 2.33 1a7eA1 VAL 48 HG13 -0.08 -0.02 -0.04 -0.04 0.97 0.79 1a7eA1 VAL 48 HG23 -0.10 0.06 -0.09 -0.04 0.95 0.78 1a7eA1 LYS 49 H -0.04 0.59 -0.10 -0.55 8.42 8.32 1a7eA1 LYS 49 HA -0.03 -0.02 0.32 -0.75 4.32 3.83 1a7eA1 LYS 49 HB2 -0.02 0.12 0.23 -0.04 1.87 2.17 1a7eA1 LYS 49 HB3 -0.02 -0.08 -0.03 -0.04 1.79 1.63 1a7eA1 LYS 49 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.38 1a7eA1 LYS 49 HG3 -0.03 0.18 0.11 -0.04 1.46 1.68 1a7eA1 LYS 49 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1a7eA1 LYS 49 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1a7eA1 LYS 49 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1a7eA1 LYS 49 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1a7eA1 VAL 50 H -0.02 0.77 -0.01 -0.55 8.24 8.43 1a7eA1 VAL 50 HA -0.00 0.01 0.53 -0.75 4.13 3.91 1a7eA1 VAL 50 HB 0.01 -0.07 -0.01 -0.04 2.12 2.01 1a7eA1 VAL 50 HG13 0.00 0.05 0.02 -0.04 0.97 1.00 1a7eA1 VAL 50 HG23 0.00 0.06 -0.02 -0.04 0.95 0.95 1a7eA1 THR 51 H -0.08 0.61 -0.14 -0.55 8.28 8.12 1a7eA1 THR 51 HA -0.22 -0.02 0.36 -0.75 4.39 3.77 1a7eA1 THR 51 HB -0.21 0.14 0.16 -0.04 4.32 4.37 1a7eA1 THR 51 HG23 -0.60 -0.03 -0.07 -0.04 1.22 0.48 1a7eA1 THR 52 H -0.13 0.68 -0.02 -0.55 8.28 8.26 1a7eA1 THR 52 HA -0.05 -0.00 0.42 -0.75 4.39 4.00 1a7eA1 THR 52 HB -0.03 0.06 0.13 -0.04 4.32 4.44 1a7eA1 THR 52 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.13 1a7eA1 ASN 53 H -0.02 0.58 -0.11 -0.55 8.53 8.43 1a7eA1 ASN 53 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.92 1a7eA1 ASN 53 HD22 -0.00 0.01 0.05 -0.04 7.74 7.76 1a7eA1 ASN 53 HA 0.03 -0.01 0.44 -0.75 4.76 4.47 1a7eA1 ASN 53 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 1a7eA1 ASN 53 HB3 0.02 0.14 0.20 -0.04 2.79 3.11 1a7eA1 HIS 54 H 0.07 0.64 -0.12 -0.55 8.41 8.46 1a7eA1 HIS 54 HA 0.12 -0.03 0.51 -0.75 4.63 4.47 1a7eA1 HIS 54 HB2 0.06 0.02 0.10 -0.04 3.26 3.40 1a7eA1 HIS 54 HB3 -0.07 0.16 0.15 -0.04 3.20 3.39 1a7eA1 HIS 54 HD2 0.49 0.05 -0.10 -0.04 6.97 7.35 1a7eA1 HIS 54 HE1 0.01 -0.06 0.02 -0.04 7.75 7.68 1a7eA1 PHE 55 H -0.02 0.68 -0.08 -0.55 8.34 8.37 1a7eA1 PHE 55 HA -0.38 -0.01 0.46 -0.75 4.62 3.94 1a7eA1 PHE 55 HB2 -0.06 0.11 0.17 -0.04 3.15 3.33 1a7eA1 PHE 55 HB3 -0.12 -0.06 0.02 -0.04 3.06 2.86 1a7eA1 PHE 55 HD2 -0.15 -0.04 -0.08 -0.04 7.28 6.96 1a7eA1 PHE 55 HE2 0.23 -0.01 -0.00 -0.04 7.38 7.56 1a7eA1 PHE 55 HZ 0.25 -0.01 -0.04 -0.04 7.32 7.48 1a7eA1 THR 56 H 0.12 0.67 -0.07 -0.55 8.28 8.45 1a7eA1 THR 56 HA 0.09 0.00 0.43 -0.75 4.39 4.16 1a7eA1 THR 56 HB 0.06 0.11 0.18 -0.04 4.32 4.64 1a7eA1 THR 56 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.16 1a7eA1 HIS 57 H 0.13 0.57 -0.15 -0.55 8.41 8.41 1a7eA1 HIS 57 HA -0.02 0.02 0.37 -0.75 4.63 4.25 1a7eA1 HIS 57 HB2 0.02 0.10 0.14 -0.04 3.26 3.47 1a7eA1 HIS 57 HB3 0.01 0.07 0.16 -0.04 3.20 3.40 1a7eA1 HIS 57 HD2 -0.03 -0.01 0.09 -0.04 6.97 6.98 1a7eA1 HIS 57 HE1 0.00 -0.10 -0.06 -0.04 7.75 7.55 1a7eA1 GLU 58 H -0.11 0.73 -0.01 -0.55 8.60 8.67 1a7eA1 GLU 58 HA -0.30 -0.03 0.47 -0.75 4.29 3.68 1a7eA1 GLU 58 HB2 -0.34 0.12 0.16 -0.04 2.09 1.98 1a7eA1 GLU 58 HB3 0.00 0.08 0.10 -0.04 1.99 2.13 1a7eA1 GLU 58 HG2 -0.17 -0.02 -0.03 -0.04 2.34 2.08 1a7eA1 GLU 58 HG3 -0.07 -0.07 0.05 -0.04 2.34 2.21 1a7eA1 GLU 59 H 0.01 0.60 -0.18 -0.55 8.60 8.49 1a7eA1 GLU 59 HA -0.08 -0.00 0.49 -0.75 4.29 3.94 1a7eA1 GLU 59 HB2 0.05 0.13 0.16 -0.04 2.09 2.39 1a7eA1 GLU 59 HB3 0.02 -0.07 0.05 -0.04 1.99 1.96 1a7eA1 GLU 59 HG2 0.02 -0.08 0.02 -0.04 2.34 2.26 1a7eA1 GLU 59 HG3 0.19 0.13 0.10 -0.04 2.34 2.71 1a7eA1 ALA 60 H 0.01 0.57 -0.13 -0.55 8.40 8.30 1a7eA1 ALA 60 HA 0.00 0.01 0.47 -0.75 4.34 4.07 1a7eA1 ALA 60 HB3 0.06 0.04 0.15 -0.04 1.41 1.61 1a7eA1 MET 61 H -0.13 0.49 -0.14 -0.55 8.47 8.15 1a7eA1 MET 61 HA -0.12 0.05 0.50 -0.75 4.52 4.20 1a7eA1 MET 61 HB2 -0.37 0.10 0.19 -0.04 2.15 2.02 1a7eA1 MET 61 HB3 -0.39 -0.02 0.05 -0.04 2.03 1.64 1a7eA1 MET 61 HG2 -0.16 0.00 0.04 -0.04 2.63 2.48 1a7eA1 MET 61 HG3 -0.20 0.10 0.07 -0.04 2.56 2.48 1a7eA1 MET 61 HE3 -0.37 0.00 0.02 -0.04 2.10 1.71 1a7eA1 MET 62 H -0.20 0.50 -0.10 -0.55 8.47 8.12 1a7eA1 MET 62 HA -0.17 0.05 0.43 -0.75 4.52 4.08 1a7eA1 MET 62 HB2 -0.06 0.07 0.20 -0.04 2.15 2.32 1a7eA1 MET 62 HB3 0.15 -0.07 0.04 -0.04 2.03 2.10 1a7eA1 MET 62 HG2 -0.50 -0.04 -0.01 -0.04 2.63 2.04 1a7eA1 MET 62 HG3 -0.37 0.26 0.08 -0.04 2.56 2.50 1a7eA1 MET 62 HE3 -0.59 0.02 -0.20 -0.04 2.10 1.29 1a7eA1 ASP 63 H -0.03 0.63 -0.05 -0.55 8.40 8.41 1a7eA1 ASP 63 HA 0.02 0.00 0.52 -0.75 4.63 4.42 1a7eA1 ASP 63 HB2 -0.00 0.10 0.21 -0.04 2.71 2.98 1a7eA1 ASP 63 HB3 0.01 -0.03 0.06 -0.04 2.70 2.69 1a7eA1 ALA 64 H -0.03 0.56 -0.14 -0.55 8.40 8.25 1a7eA1 ALA 64 HA -0.00 -0.00 0.32 -0.75 4.34 3.90 1a7eA1 ALA 64 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 1a7eA1 ALA 65 H -0.03 0.32 -0.37 -0.55 8.40 7.78 1a7eA1 ALA 65 HA 0.00 0.06 0.57 -0.75 4.34 4.22 1a7eA1 ALA 65 HB3 -0.02 0.02 0.21 -0.04 1.41 1.58 1a7eA1 LYS 66 H 0.02 0.36 -0.54 -0.55 8.42 7.71 1a7eA1 LYS 66 HA 0.04 0.02 0.33 -0.75 4.32 3.95 1a7eA1 LYS 66 HB2 0.03 0.13 0.28 -0.04 1.87 2.27 1a7eA1 LYS 66 HB3 0.02 -0.11 0.21 -0.04 1.79 1.88 1a7eA1 LYS 66 HG2 0.02 0.01 0.06 -0.04 1.46 1.50 1a7eA1 LYS 66 HG3 0.02 0.11 -0.17 -0.04 1.46 1.37 1a7eA1 LYS 66 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 1a7eA1 LYS 66 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 1a7eA1 LYS 66 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1a7eA1 LYS 66 HE3 0.02 0.07 0.05 -0.04 2.99 3.09 1a7eA1 TYR 67 H 0.15 0.58 0.00 -0.55 8.29 8.47 1a7eA1 TYR 67 HA 0.01 0.09 0.44 -0.75 4.56 4.35 1a7eA1 TYR 67 HB2 -0.02 0.14 0.07 -0.04 3.06 3.21 1a7eA1 TYR 67 HB3 -0.02 -0.03 0.15 -0.04 2.98 3.03 1a7eA1 TYR 67 HD2 0.04 0.04 -0.08 -0.04 7.15 7.11 1a7eA1 TYR 67 HE2 0.16 0.14 -0.19 -0.04 6.85 6.92 1a7eA1 SER 68 H -0.22 0.21 0.21 -0.55 8.46 8.11 1a7eA1 SER 68 HA -0.11 0.14 -0.20 -0.75 4.49 3.56 1a7eA1 SER 68 HB2 -0.10 -0.03 0.14 -0.04 3.95 3.92 1a7eA1 SER 68 HB3 -0.07 0.10 0.12 -0.04 3.93 4.04 1a7eA1 GLU 69 H -1.27 0.13 -0.37 -0.55 8.60 6.54 1a7eA1 GLU 69 HA -0.16 0.20 0.90 -0.75 4.29 4.47 1a7eA1 GLU 69 HB2 -0.60 0.04 -0.00 -0.04 2.09 1.49 1a7eA1 GLU 69 HB3 -0.06 -0.01 0.15 -0.04 1.99 2.03 1a7eA1 GLU 69 HG2 -0.11 0.03 -0.04 -0.04 2.34 2.17 1a7eA1 GLU 69 HG3 -0.28 -0.07 -0.16 -0.04 2.34 1.79 1a7eA1 VAL 70 H -0.12 0.44 -0.27 -0.55 8.24 7.73 1a7eA1 VAL 70 HA 0.18 0.05 0.45 -0.75 4.13 4.05 1a7eA1 VAL 70 HB 0.18 0.14 0.03 -0.04 2.12 2.42 1a7eA1 VAL 70 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1a7eA1 VAL 70 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 1a7eA1 VAL 71 H 0.00 0.19 -0.22 -0.55 8.24 7.67 1a7eA1 VAL 71 HA 0.03 0.09 0.22 -0.75 4.13 3.72 1a7eA1 VAL 71 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 1a7eA1 VAL 71 HG13 0.01 0.01 -0.02 -0.04 0.97 0.94 1a7eA1 VAL 71 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 1a7eA1 PRO 72 HA 0.04 0.04 0.42 -0.51 4.44 4.43 1a7eA1 PRO 72 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 1a7eA1 PRO 72 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1a7eA1 PRO 72 HG2 0.04 0.17 0.07 -0.04 2.03 2.27 1a7eA1 PRO 72 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1a7eA1 PRO 72 HD2 0.01 -0.02 -0.07 -0.04 3.68 3.55 1a7eA1 PRO 72 HD3 0.01 0.13 0.09 -0.04 3.65 3.83 1a7eA1 HIS 73 H 0.14 0.33 -0.40 -0.55 8.41 7.92 1a7eA1 HIS 73 HA -0.01 0.02 0.44 -0.75 4.63 4.32 1a7eA1 HIS 73 HB2 0.09 0.22 0.10 -0.04 3.26 3.63 1a7eA1 HIS 73 HB3 0.00 0.06 0.10 -0.04 3.20 3.32 1a7eA1 HIS 73 HD2 -0.85 -0.09 -0.12 -0.04 6.97 5.86 1a7eA1 HIS 73 HE1 0.28 -0.01 -0.11 -0.04 7.75 7.87 1a7eA1 LYS 74 H 0.04 0.69 -0.02 -0.55 8.42 8.58 1a7eA1 LYS 74 HA -0.07 -0.01 0.43 -0.75 4.32 3.92 1a7eA1 LYS 74 HB2 0.03 0.13 0.16 -0.04 1.87 2.15 1a7eA1 LYS 74 HB3 0.05 -0.06 0.00 -0.04 1.79 1.74 1a7eA1 LYS 74 HG2 0.03 -0.06 0.06 -0.04 1.46 1.44 1a7eA1 LYS 74 HG3 -0.00 0.15 0.09 -0.04 1.46 1.66 1a7eA1 LYS 74 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 1a7eA1 LYS 74 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1a7eA1 LYS 74 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1a7eA1 LYS 74 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1a7eA1 LYS 75 H 0.05 0.48 -0.25 -0.55 8.42 8.14 1a7eA1 LYS 75 HA 0.07 0.01 0.44 -0.75 4.32 4.08 1a7eA1 LYS 75 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 1a7eA1 LYS 75 HB3 0.06 0.12 0.13 -0.04 1.79 2.06 1a7eA1 LYS 75 HG2 0.06 0.00 -0.02 -0.04 1.46 1.46 1a7eA1 LYS 75 HG3 0.08 -0.02 -0.15 -0.04 1.46 1.33 1a7eA1 LYS 75 HD2 0.06 -0.02 0.10 -0.04 1.69 1.79 1a7eA1 LYS 75 HD3 0.05 0.02 0.00 -0.04 1.68 1.70 1a7eA1 LYS 75 HE2 0.06 -0.07 0.01 -0.04 2.99 2.95 1a7eA1 LYS 75 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 1a7eA1 MET 76 H 0.09 0.55 -0.10 -0.55 8.47 8.46 1a7eA1 MET 76 HA 0.23 -0.00 0.42 -0.75 4.52 4.42 1a7eA1 MET 76 HB2 0.12 0.22 0.23 -0.04 2.15 2.68 1a7eA1 MET 76 HB3 0.35 -0.06 0.01 -0.04 2.03 2.29 1a7eA1 MET 76 HG2 0.20 -0.06 0.05 -0.04 2.63 2.78 1a7eA1 MET 76 HG3 0.10 0.14 0.09 -0.04 2.56 2.85 1a7eA1 MET 76 HE3 -0.01 0.00 -0.16 -0.04 2.10 1.89 1a7eA1 HIS 77 H 0.06 0.59 -0.17 -0.55 8.41 8.35 1a7eA1 HIS 77 HA -0.42 -0.01 0.39 -0.75 4.63 3.83 1a7eA1 HIS 77 HB2 -0.08 0.18 0.21 -0.04 3.26 3.53 1a7eA1 HIS 77 HB3 -0.23 -0.06 -0.00 -0.04 3.20 2.87 1a7eA1 HIS 77 HD2 -0.61 -0.05 -0.08 -0.04 6.97 6.19 1a7eA1 HIS 77 HE1 -0.09 -0.04 -0.04 -0.04 7.75 7.54 1a7eA1 LYS 78 H 0.13 0.63 -0.10 -0.55 8.42 8.52 1a7eA1 LYS 78 HA 0.12 -0.01 0.37 -0.75 4.32 4.04 1a7eA1 LYS 78 HB2 0.09 0.06 0.13 -0.04 1.87 2.11 1a7eA1 LYS 78 HB3 0.08 0.10 0.20 -0.04 1.79 2.12 1a7eA1 LYS 78 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.33 1a7eA1 LYS 78 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 1a7eA1 LYS 78 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1a7eA1 LYS 78 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1a7eA1 LYS 78 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 1a7eA1 LYS 78 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1a7eA1 ASP 79 H 0.11 0.67 -0.13 -0.55 8.40 8.50 1a7eA1 ASP 79 HA 0.04 0.01 0.29 -0.75 4.63 4.22 1a7eA1 ASP 79 HB2 0.15 0.13 0.14 -0.04 2.71 3.09 1a7eA1 ASP 79 HB3 0.10 -0.06 -0.03 -0.04 2.70 2.67 1a7eA1 PHE 80 H 0.09 0.54 -0.16 -0.55 8.34 8.26 1a7eA1 PHE 80 HA -0.36 0.02 0.54 -0.75 4.62 4.07 1a7eA1 PHE 80 HB2 -1.39 0.07 0.11 -0.04 3.15 1.89 1a7eA1 PHE 80 HB3 -0.40 0.09 0.13 -0.04 3.06 2.84 1a7eA1 PHE 80 HD2 -0.47 0.02 -0.04 -0.04 7.28 6.75 1a7eA1 PHE 80 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 1a7eA1 PHE 80 HZ 0.03 0.00 0.02 -0.04 7.32 7.33 1a7eA1 LEU 81 H 0.14 0.67 -0.03 -0.55 8.37 8.60 1a7eA1 LEU 81 HA -0.19 -0.02 0.40 -0.75 4.35 3.78 1a7eA1 LEU 81 HB2 0.08 0.13 0.12 -0.04 1.64 1.93 1a7eA1 LEU 81 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 1a7eA1 LEU 81 HG 0.45 0.16 0.04 -0.04 1.64 2.24 1a7eA1 LEU 81 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.02 1a7eA1 LEU 81 HD23 -0.12 -0.03 -0.07 -0.04 0.89 0.64 1a7eA1 GLU 82 H -0.03 0.51 -0.28 -0.55 8.60 8.25 1a7eA1 GLU 82 HA -0.06 0.02 0.46 -0.75 4.29 3.96 1a7eA1 GLU 82 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 1a7eA1 GLU 82 HB3 -0.03 0.13 0.13 -0.04 1.99 2.18 1a7eA1 GLU 82 HG2 -0.04 -0.00 -0.12 -0.04 2.34 2.14 1a7eA1 GLU 82 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 1a7eA1 LYS 83 H -0.15 0.44 -0.21 -0.55 8.42 7.95 1a7eA1 LYS 83 HA -0.16 0.03 0.45 -0.75 4.32 3.89 1a7eA1 LYS 83 HB2 -0.17 0.01 0.14 -0.04 1.87 1.81 1a7eA1 LYS 83 HB3 -0.27 0.15 0.30 -0.04 1.79 1.93 1a7eA1 LYS 83 HG2 -0.24 -0.03 -0.01 -0.04 1.46 1.13 1a7eA1 LYS 83 HG3 -0.27 -0.03 -0.19 -0.04 1.46 0.93 1a7eA1 LYS 83 HD2 -0.28 0.00 0.01 -0.04 1.69 1.37 1a7eA1 LYS 83 HD3 -0.49 0.01 -0.01 -0.04 1.68 1.15 1a7eA1 LYS 83 HE2 -1.20 -0.01 -0.04 -0.04 2.99 1.70 1a7eA1 LYS 83 HE3 -0.35 -0.03 -0.04 -0.04 2.99 2.52 1a7eA1 ILE 84 H -0.47 0.65 0.06 -0.55 8.25 7.95 1a7eA1 ILE 84 HA -0.24 0.01 0.25 -0.75 4.18 3.44 1a7eA1 ILE 84 HB -0.28 -0.03 0.02 -0.04 1.89 1.56 1a7eA1 ILE 84 HG12 -0.68 0.15 0.02 -0.04 1.49 0.93 1a7eA1 ILE 84 HG13 -0.29 0.06 -0.05 -0.04 1.21 0.89 1a7eA1 ILE 84 HG23 -0.77 0.01 0.01 -0.04 0.93 0.14 1a7eA1 ILE 84 HD13 -0.31 -0.02 -0.12 -0.04 0.88 0.38 1a7eA1 GLY 85 H -0.19 0.53 -0.23 -0.55 8.43 8.00 1a7eA1 GLY 85 HA2 -0.10 -0.03 0.46 -0.51 4.01 3.83 1a7eA1 GLY 85 HA3 -0.09 0.05 0.34 -0.51 4.01 3.80 1a7eA1 GLY 86 H -0.12 0.38 -0.59 -0.55 8.43 7.55 1a7eA1 GLY 86 HA2 -0.06 0.08 0.74 -0.51 4.01 4.26 1a7eA1 GLY 86 HA3 -0.08 -0.03 0.30 -0.51 4.01 3.70 1a7eA1 LEU 87 H -0.10 0.28 -0.26 -0.55 8.37 7.74 1a7eA1 LEU 87 HA -0.07 0.06 0.67 -0.75 4.35 4.26 1a7eA1 LEU 87 HB2 -0.09 0.13 0.06 -0.04 1.64 1.70 1a7eA1 LEU 87 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.47 1a7eA1 LEU 87 HG -0.13 0.24 -0.02 -0.04 1.64 1.68 1a7eA1 LEU 87 HD13 -0.09 -0.03 -0.05 -0.04 0.93 0.72 1a7eA1 LEU 87 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 1a7eA1 SER 88 H -0.05 0.20 0.14 -0.55 8.46 8.21 1a7eA1 SER 88 HA -0.04 0.10 0.57 -0.75 4.49 4.36 1a7eA1 SER 88 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 1a7eA1 SER 88 HB3 -0.03 0.08 0.01 -0.04 3.93 3.94 1a7eA1 ALA 89 H -0.03 0.09 0.02 -0.55 8.40 7.94 1a7eA1 ALA 89 HA -0.03 -0.02 0.56 -0.75 4.34 4.10 1a7eA1 ALA 89 HB3 -0.02 0.07 -0.17 -0.04 1.41 1.25 1a7eA1 PRO 90 HA -0.02 0.02 0.40 -0.51 4.44 4.33 1a7eA1 PRO 90 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 1a7eA1 PRO 90 HB3 -0.02 0.13 0.18 -0.04 2.02 2.27 1a7eA1 PRO 90 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 1a7eA1 PRO 90 HG3 -0.01 0.01 0.11 -0.04 2.03 2.09 1a7eA1 PRO 90 HD2 -0.02 0.09 0.38 -0.04 3.68 4.09 1a7eA1 PRO 90 HD3 -0.02 0.06 0.14 -0.04 3.65 3.79 1a7eA1 VAL 91 H -0.02 0.09 0.11 -0.55 8.24 7.86 1a7eA1 VAL 91 HA -0.03 0.14 0.55 -0.75 4.13 4.04 1a7eA1 VAL 91 HB -0.02 0.00 0.07 -0.04 2.12 2.13 1a7eA1 VAL 91 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.82 1a7eA1 VAL 91 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 1a7eA1 ASP 92 H -0.02 0.13 0.23 -0.55 8.40 8.20 1a7eA1 ASP 92 HA -0.01 0.18 0.54 -0.75 4.63 4.58 1a7eA1 ASP 92 HB2 -0.01 -0.04 0.17 -0.04 2.71 2.79 1a7eA1 ASP 92 HB3 -0.01 0.17 0.17 -0.04 2.70 2.98 1a7eA1 ALA 93 H -0.00 0.20 0.18 -0.55 8.40 8.24 1a7eA1 ALA 93 HA 0.00 0.13 0.29 -0.75 4.34 4.01 1a7eA1 ALA 93 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 1a7eA1 LYS 94 H 0.01 0.09 -0.18 -0.55 8.42 7.79 1a7eA1 LYS 94 HA 0.05 0.12 0.47 -0.75 4.32 4.21 1a7eA1 LYS 94 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1a7eA1 LYS 94 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 1a7eA1 LYS 94 HG2 0.03 0.04 -0.06 -0.04 1.46 1.42 1a7eA1 LYS 94 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 1a7eA1 LYS 94 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1a7eA1 LYS 94 HD3 0.03 0.04 -0.01 -0.04 1.68 1.71 1a7eA1 LYS 94 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1a7eA1 LYS 94 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 1a7eA1 ASN 95 H 0.02 0.20 -0.17 -0.55 8.53 8.04 1a7eA1 ASN 95 HD21 -0.06 0.06 -0.00 -0.04 7.03 6.98 1a7eA1 ASN 95 HD22 -0.04 -0.05 0.05 -0.04 7.74 7.66 1a7eA1 ASN 95 HA 0.09 0.10 0.43 -0.75 4.76 4.63 1a7eA1 ASN 95 HB2 -0.01 0.02 0.10 -0.04 2.88 2.96 1a7eA1 ASN 95 HB3 -0.01 0.04 -0.02 -0.04 2.79 2.76 1a7eA1 VAL 96 H 0.02 0.45 -0.23 -0.55 8.24 7.93 1a7eA1 VAL 96 HA 0.01 0.05 0.41 -0.75 4.13 3.85 1a7eA1 VAL 96 HB -0.00 0.06 0.06 -0.04 2.12 2.20 1a7eA1 VAL 96 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.79 1a7eA1 VAL 96 HG23 -0.01 0.05 -0.17 -0.04 0.95 0.78 1a7eA1 ASP 97 H 0.04 0.47 -0.18 -0.55 8.40 8.18 1a7eA1 ASP 97 HA 0.00 0.02 0.34 -0.75 4.63 4.24 1a7eA1 ASP 97 HB2 0.07 0.09 0.17 -0.04 2.71 3.00 1a7eA1 ASP 97 HB3 0.05 -0.02 0.01 -0.04 2.70 2.69 1a7eA1 TYR 98 H 0.19 0.56 -0.15 -0.55 8.29 8.35 1a7eA1 TYR 98 HA 0.12 0.01 0.45 -0.75 4.56 4.39 1a7eA1 TYR 98 HB2 0.06 0.05 0.13 -0.04 3.06 3.27 1a7eA1 TYR 98 HB3 0.07 0.18 0.15 -0.04 2.98 3.34 1a7eA1 TYR 98 HD2 0.14 0.02 -0.10 -0.04 7.15 7.17 1a7eA1 TYR 98 HE2 0.14 0.00 -0.03 -0.04 6.85 6.92 1a7eA1 CYS 99 H 0.22 0.55 -0.22 -0.55 8.50 8.51 1a7eA1 CYS 99 HA 0.43 -0.01 0.42 -0.75 4.58 4.66 1a7eA1 CYS 99 HB2 0.07 0.14 0.17 -0.04 2.97 3.32 1a7eA1 CYS 99 HB3 0.18 -0.06 0.01 -0.04 2.97 3.06 1a7eA1 LYS 100 H -0.03 0.55 -0.12 -0.55 8.42 8.27 1a7eA1 LYS 100 HA -0.35 0.01 0.39 -0.75 4.32 3.60 1a7eA1 LYS 100 HB2 -0.10 0.09 0.18 -0.04 1.87 2.00 1a7eA1 LYS 100 HB3 -0.19 -0.01 0.01 -0.04 1.79 1.56 1a7eA1 LYS 100 HG2 -1.11 -0.04 0.00 -0.04 1.46 0.27 1a7eA1 LYS 100 HG3 -0.35 0.06 0.03 -0.04 1.46 1.16 1a7eA1 LYS 100 HD2 -0.15 -0.04 -0.11 -0.04 1.69 1.35 1a7eA1 LYS 100 HD3 -0.09 -0.03 -0.12 -0.04 1.68 1.39 1a7eA1 LYS 100 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1a7eA1 LYS 100 HE3 -0.16 -0.01 -0.02 -0.04 2.99 2.76 1a7eA1 GLU 101 H 0.01 0.64 -0.12 -0.55 8.60 8.58 1a7eA1 GLU 101 HA 0.06 0.04 0.39 -0.75 4.29 4.02 1a7eA1 GLU 101 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1a7eA1 GLU 101 HB3 -0.04 0.13 0.19 -0.04 1.99 2.22 1a7eA1 GLU 101 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.25 1a7eA1 GLU 101 HG3 -0.04 -0.02 -0.27 -0.04 2.34 1.97 1a7eA1 TRP 102 H 0.01 0.61 -0.11 -0.55 7.97 7.93 1a7eA1 TRP 102 HE1 0.03 0.00 -0.02 -0.04 10.20 10.17 1a7eA1 TRP 102 HA -0.22 0.01 0.33 -0.75 4.62 3.99 1a7eA1 TRP 102 HB2 -0.66 0.12 0.11 -0.04 3.23 2.76 1a7eA1 TRP 102 HB3 -0.41 0.03 0.12 -0.04 3.23 2.92 1a7eA1 TRP 102 HD1 -0.21 0.01 -0.01 -0.04 7.22 6.97 1a7eA1 TRP 102 HE3 -0.98 0.06 -0.32 -0.04 7.59 6.30 1a7eA1 TRP 102 HZ2 -0.16 0.01 -0.11 -0.04 7.44 7.14 1a7eA1 TRP 102 HZ3 -0.18 -0.01 -0.07 -0.04 7.13 6.82 1a7eA1 TRP 102 HH2 -0.74 -0.02 -0.14 -0.04 7.19 6.26 1a7eA1 ASN 103 H 0.12 0.65 -0.10 -0.55 8.53 8.65 1a7eA1 ASN 103 HD21 -1.63 -0.06 -0.10 -0.04 7.03 5.19 1a7eA1 ASN 103 HD22 -0.93 0.08 -0.08 -0.04 7.74 6.78 1a7eA1 ASN 103 HA -0.01 -0.02 0.41 -0.75 4.76 4.39 1a7eA1 ASN 103 HB2 0.08 0.04 0.11 -0.04 2.88 3.08 1a7eA1 ASN 103 HB3 -0.02 0.14 0.14 -0.04 2.79 3.01 1a7eA1 VAL 104 H -0.02 0.49 -0.15 -0.55 8.24 8.02 1a7eA1 VAL 104 HA 0.07 -0.03 0.42 -0.75 4.13 3.84 1a7eA1 VAL 104 HB 0.12 0.11 0.14 -0.04 2.12 2.45 1a7eA1 VAL 104 HG13 0.30 0.01 -0.17 -0.04 0.97 1.07 1a7eA1 VAL 104 HG23 0.17 0.01 0.10 -0.04 0.95 1.18 1a7eA1 ASN 105 H -0.11 0.67 -0.09 -0.55 8.53 8.46 1a7eA1 ASN 105 HD21 0.20 0.02 0.02 -0.04 7.03 7.22 1a7eA1 ASN 105 HD22 0.38 -0.08 0.06 -0.04 7.74 8.06 1a7eA1 ASN 105 HA 0.01 -0.01 0.37 -0.75 4.76 4.37 1a7eA1 ASN 105 HB2 0.03 0.06 0.12 -0.04 2.88 3.05 1a7eA1 ASN 105 HB3 -0.26 0.08 0.09 -0.04 2.79 2.66 1a7eA1 HIS 106 H -0.53 0.60 -0.23 -0.55 8.41 7.71 1a7eA1 HIS 106 HA -0.64 0.02 0.49 -0.75 4.63 3.75 1a7eA1 HIS 106 HB2 -2.31 0.07 0.09 -0.04 3.26 1.07 1a7eA1 HIS 106 HB3 -0.87 0.08 0.15 -0.04 3.20 2.51 1a7eA1 HIS 106 HD2 0.10 0.01 -0.14 -0.04 6.97 6.90 1a7eA1 HIS 106 HE1 -0.31 0.03 -0.03 -0.04 7.75 7.39 1a7eA1 ILE 107 H -0.33 0.62 -0.00 -0.55 8.25 7.99 1a7eA1 ILE 107 HA -0.32 -0.05 0.54 -0.75 4.18 3.59 1a7eA1 ILE 107 HB -0.10 0.11 0.23 -0.04 1.89 2.08 1a7eA1 ILE 107 HG12 -0.60 -0.07 0.07 -0.04 1.49 0.85 1a7eA1 ILE 107 HG13 -0.19 0.09 0.13 -0.04 1.21 1.20 1a7eA1 ILE 107 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.77 1a7eA1 ILE 107 HD13 -0.13 -0.01 0.01 -0.04 0.88 0.70 1a7eA1 LYS 108 H -0.78 0.57 -0.02 -0.55 8.42 7.64 1a7eA1 LYS 108 HA -2.22 0.08 0.29 -0.75 4.32 1.71 1a7eA1 LYS 108 HB2 -1.83 0.15 0.15 -0.04 1.87 0.31 1a7eA1 LYS 108 HB3 -2.81 -0.01 0.02 -0.04 1.79 -1.05 1a7eA1 LYS 108 HG2 -1.65 0.06 0.03 -0.04 1.46 -0.13 1a7eA1 LYS 108 HG3 -1.28 -0.07 0.03 -0.04 1.46 0.09 1a7eA1 LYS 108 HD2 -1.02 0.02 0.00 -0.04 1.69 0.66 1a7eA1 LYS 108 HD3 -1.49 -0.03 -0.00 -0.04 1.68 0.11 1a7eA1 LYS 108 HE2 -0.88 0.19 -0.09 -0.04 2.99 2.17 1a7eA1 LYS 108 HE3 -2.59 -0.08 -0.20 -0.04 2.99 0.07 1a7eA1 GLY 109 H -0.74 0.38 -0.24 -0.55 8.43 7.29 1a7eA1 GLY 109 HA2 -0.02 0.11 0.63 -0.51 4.01 4.22 1a7eA1 GLY 109 HA3 -0.04 0.06 0.33 -0.51 4.01 3.86 1a7eA1 THR 110 H -0.51 0.39 -0.02 -0.55 8.28 7.60 1a7eA1 THR 110 HA -0.20 0.22 1.09 -0.75 4.39 4.75 1a7eA1 THR 110 HB -0.91 0.10 0.16 -0.04 4.32 3.62 1a7eA1 THR 110 HG23 -0.66 -0.02 -0.10 -0.04 1.22 0.39 1a7eA1 ASP 111 H -0.57 0.58 0.32 -0.55 8.40 8.18 1a7eA1 ASP 111 HA -0.18 0.02 0.56 -0.75 4.63 4.28 1a7eA1 ASP 111 HB2 -0.13 0.15 0.29 -0.04 2.71 2.97 1a7eA1 ASP 111 HB3 -0.10 -0.07 0.04 -0.04 2.70 2.54 1a7eA1 PHE 112 H -0.14 0.40 -0.24 -0.55 8.34 7.81 1a7eA1 PHE 112 HA -0.23 0.00 0.29 -0.75 4.62 3.93 1a7eA1 PHE 112 HB2 -0.24 0.23 -0.00 -0.04 3.15 3.10 1a7eA1 PHE 112 HB3 -0.12 -0.03 0.03 -0.04 3.06 2.89 1a7eA1 PHE 112 HD2 -0.19 -0.07 -0.08 -0.04 7.28 6.89 1a7eA1 PHE 112 HE2 -0.18 0.03 -0.13 -0.04 7.38 7.07 1a7eA1 PHE 112 HZ -0.32 0.18 0.05 -0.04 7.32 7.19 1a7eA1 LYS 113 H -0.04 0.27 -0.67 -0.55 8.42 7.42 1a7eA1 LYS 113 HA 0.09 0.06 0.29 -0.75 4.32 4.00 1a7eA1 LYS 113 HB2 0.16 0.18 0.09 -0.04 1.87 2.26 1a7eA1 LYS 113 HB3 0.21 -0.09 0.07 -0.04 1.79 1.94 1a7eA1 LYS 113 HG2 0.06 -0.04 0.02 -0.04 1.46 1.46 1a7eA1 LYS 113 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 1a7eA1 LYS 113 HD2 0.00 0.02 0.14 -0.04 1.69 1.81 1a7eA1 LYS 113 HD3 0.08 -0.09 0.05 -0.04 1.68 1.68 1a7eA1 LYS 113 HE2 0.04 -0.06 0.04 -0.04 2.99 2.97 1a7eA1 LYS 113 HE3 0.02 0.17 0.11 -0.04 2.99 3.24 1a7eA1 TYR 114 H -0.22 0.48 -0.34 -0.55 8.29 7.67 1a7eA1 TYR 114 HA -0.06 0.17 0.63 -0.75 4.56 4.54 1a7eA1 TYR 114 HB2 -0.56 -0.09 0.04 -0.04 3.06 2.41 1a7eA1 TYR 114 HB3 -0.73 -0.03 -0.04 -0.04 2.98 2.14 1a7eA1 TYR 114 HD2 0.04 -0.06 -0.23 -0.04 7.15 6.86 1a7eA1 TYR 114 HE2 0.25 -0.09 -0.04 -0.04 6.85 6.93 1a7eA1 LYS 115 H 0.04 0.48 -0.34 -0.55 8.42 8.04 1a7eA1 LYS 115 HA 0.31 -0.03 0.47 -0.75 4.32 4.32 1a7eA1 LYS 115 HB2 -0.03 0.18 0.18 -0.04 1.87 2.16 1a7eA1 LYS 115 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.70 1a7eA1 LYS 115 HG2 0.04 0.03 0.10 -0.04 1.46 1.59 1a7eA1 LYS 115 HG3 -0.16 -0.02 0.10 -0.04 1.46 1.33 1a7eA1 LYS 115 HD2 -0.40 0.07 0.08 -0.04 1.69 1.40 1a7eA1 LYS 115 HD3 -0.16 -0.06 0.02 -0.04 1.68 1.43 1a7eA1 LYS 115 HE2 -0.21 -0.02 0.03 -0.04 2.99 2.74 1a7eA1 LYS 115 HE3 -1.63 0.01 0.03 -0.04 2.99 1.35 1a7eA1 GLY 116 H 0.25 0.13 0.26 -0.55 8.43 8.53 1a7eA1 GLY 116 HA2 0.09 -0.03 0.36 -0.51 4.01 3.92 1a7eA1 GLY 116 HA3 0.05 0.10 0.39 -0.51 4.01 4.04 1a7eA1 LYS 117 H 0.23 0.56 -0.17 -0.55 8.42 8.49 1a7eA1 LYS 117 HA 0.11 0.20 0.81 -0.75 4.32 4.69 1a7eA1 LYS 117 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 1a7eA1 LYS 117 HB3 0.21 -0.07 0.11 -0.04 1.79 2.00 1a7eA1 LYS 117 HG2 0.17 0.16 -0.39 -0.04 1.46 1.35 1a7eA1 LYS 117 HG3 0.30 -0.01 0.00 -0.04 1.46 1.72 1a7eA1 LYS 117 HD2 0.14 -0.08 -0.02 -0.04 1.69 1.69 1a7eA1 LYS 117 HD3 0.11 0.07 -0.35 -0.04 1.68 1.46 1a7eA1 LYS 117 HE2 0.11 0.18 -0.05 -0.04 2.99 3.19 1a7eA1 LYS 117 HE3 0.13 -0.06 -0.00 -0.04 2.99 3.01 1a7eA1 LEU 118 H 0.16 0.03 -0.08 -0.55 8.37 7.93 1a7eA1 LEU 118 HA -0.16 0.30 0.64 -0.75 4.35 4.37 1a7eA1 LEU 118 HB2 -1.22 -0.05 0.06 -0.04 1.64 0.39 1a7eA1 LEU 118 HB3 -0.58 0.00 0.01 -0.04 1.64 1.03 1a7eA1 LEU 118 HG -0.50 0.12 -0.05 -0.04 1.64 1.17 1a7eA1 LEU 118 HD13 -1.24 -0.03 -0.05 -0.04 0.93 -0.43 1a7eA1 LEU 118 HD23 -0.50 0.04 -0.30 -0.04 0.89 0.09