============================================================================= 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 10.218 44.697 3.607 -99.200 -91.000 TRP6 2 1.020 12.469 44.327 2.976 -99.200 -91.000 TYR 8 0.840 11.016 55.859 10.777 -99.200 -91.000 TRP 10 1.040 9.981 47.641 16.625 -99.200 -91.000 TRP6 10 1.020 8.371 46.261 17.698 -99.200 -91.000 PHE 14 1.000 9.687 47.641 10.606 -99.200 -91.000 PHE 17 1.000 9.431 36.705 16.672 -99.200 -91.000 TYR 18 0.840 17.458 36.316 18.600 -99.200 -91.000 HIS 25 0.900 16.354 45.935 15.434 -99.200 -91.000 PHE 29 1.000 11.369 51.564 13.239 -99.200 -91.000 PHE 33 1.000 7.732 60.342 16.901 -99.200 -91.000 HIS 54 0.900 20.526 47.133 16.977 -99.200 -91.000 PHE 55 1.000 23.957 49.765 13.243 -99.200 -91.000 HIS 57 0.900 23.128 43.381 22.854 -99.200 -91.000 TYR 67 0.840 23.985 35.702 10.738 -99.200 -91.000 HIS 73 0.900 23.571 42.385 10.039 -99.200 -91.000 HIS 77 0.900 25.192 46.359 12.047 -99.200 -91.000 PHE 80 1.000 22.065 54.506 9.320 -99.200 -91.000 TYR 98 0.840 21.036 56.664 3.317 -99.200 -91.000 TRP 102 1.040 20.934 51.924 6.186 -99.200 -91.000 TRP6 102 1.020 21.223 50.882 8.294 -99.200 -91.000 HIS 106 0.900 20.907 46.650 8.807 -99.200 -91.000 PHE 112 1.000 12.390 40.825 9.812 -99.200 -91.000 TYR 114 0.840 19.700 39.463 13.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7dA1 GLY 1 HA2 -0.36 -0.07 0.13 -0.51 4.01 3.20 1a7dA1 GLY 1 HA3 -0.05 -0.02 0.15 -0.51 4.01 3.58 1a7dA1 TRP 2 H 0.33 0.03 0.02 -0.55 7.97 7.80 1a7dA1 TRP 2 HE1 -0.13 0.01 -0.02 -0.04 10.20 10.02 1a7dA1 TRP 2 HA -0.06 0.06 0.49 -0.75 4.62 4.36 1a7dA1 TRP 2 HB2 -0.07 -0.02 -0.03 -0.04 3.23 3.07 1a7dA1 TRP 2 HB3 -0.11 0.02 0.04 -0.04 3.23 3.15 1a7dA1 TRP 2 HD1 -0.16 -0.03 0.02 -0.04 7.22 7.01 1a7dA1 TRP 2 HE3 -0.13 -0.05 0.01 -0.04 7.59 7.39 1a7dA1 TRP 2 HZ2 -0.12 0.04 -0.08 -0.04 7.44 7.25 1a7dA1 TRP 2 HZ3 -0.16 0.03 0.03 -0.04 7.13 6.99 1a7dA1 TRP 2 HH2 -0.14 0.03 -0.07 -0.04 7.19 6.98 1a7dA1 GLU 3 H 0.17 0.05 0.10 -0.55 8.60 8.38 1a7dA1 GLU 3 HA 0.10 0.07 0.43 -0.75 4.29 4.13 1a7dA1 GLU 3 HB2 0.06 0.00 0.09 -0.04 2.09 2.21 1a7dA1 GLU 3 HB3 0.09 -0.05 0.05 -0.04 1.99 2.03 1a7dA1 GLU 3 HG2 0.10 0.10 -0.45 -0.04 2.34 2.05 1a7dA1 GLU 3 HG3 0.06 0.01 -0.03 -0.04 2.34 2.34 1a7dA1 ILE 4 H 0.13 0.13 0.11 -0.55 8.25 8.07 1a7dA1 ILE 4 HA 0.27 0.13 0.62 -0.75 4.18 4.44 1a7dA1 ILE 4 HB 0.14 -0.05 0.09 -0.04 1.89 2.03 1a7dA1 ILE 4 HG12 0.12 0.04 0.01 -0.04 1.49 1.61 1a7dA1 ILE 4 HG13 0.11 -0.05 -0.04 -0.04 1.21 1.19 1a7dA1 ILE 4 HG23 0.28 0.04 -0.13 -0.04 0.93 1.07 1a7dA1 ILE 4 HD13 0.18 0.02 -0.19 -0.04 0.88 0.85 1a7dA1 PRO 5 HA 0.11 -0.01 0.41 -0.51 4.44 4.43 1a7dA1 PRO 5 HB2 -0.01 -0.13 0.17 -0.04 2.28 2.27 1a7dA1 PRO 5 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 1a7dA1 PRO 5 HG2 -0.12 0.06 0.09 -0.04 2.03 2.01 1a7dA1 PRO 5 HG3 0.16 -0.00 0.03 -0.04 2.03 2.18 1a7dA1 PRO 5 HD2 0.19 0.04 0.18 -0.04 3.68 4.05 1a7dA1 PRO 5 HD3 0.28 0.31 0.28 -0.04 3.65 4.49 1a7dA1 GLU 6 H 0.10 0.18 0.09 -0.55 8.60 8.42 1a7dA1 GLU 6 HA 0.18 -0.01 0.45 -0.75 4.29 4.15 1a7dA1 GLU 6 HB2 0.12 0.08 -0.11 -0.04 2.09 2.14 1a7dA1 GLU 6 HB3 0.09 -0.01 0.13 -0.04 1.99 2.15 1a7dA1 GLU 6 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.34 1a7dA1 GLU 6 HG3 0.08 -0.00 -0.13 -0.04 2.34 2.24 1a7dA1 PRO 7 HA 0.21 0.07 0.28 -0.51 4.44 4.49 1a7dA1 PRO 7 HB2 0.24 0.05 -0.13 -0.04 2.28 2.40 1a7dA1 PRO 7 HB3 0.23 0.04 0.06 -0.04 2.02 2.30 1a7dA1 PRO 7 HG2 0.06 0.00 -0.04 -0.04 2.03 2.01 1a7dA1 PRO 7 HG3 0.09 0.03 0.04 -0.04 2.03 2.14 1a7dA1 PRO 7 HD2 0.06 0.17 0.59 -0.04 3.68 4.46 1a7dA1 PRO 7 HD3 0.09 0.06 0.09 -0.04 3.65 3.85 1a7dA1 TYR 8 H 0.46 0.11 0.00 -0.55 8.29 8.32 1a7dA1 TYR 8 HA 0.19 0.23 0.39 -0.75 4.56 4.61 1a7dA1 TYR 8 HB2 0.19 0.02 0.09 -0.04 3.06 3.32 1a7dA1 TYR 8 HB3 0.34 -0.06 0.19 -0.04 2.98 3.41 1a7dA1 TYR 8 HD2 0.19 0.14 0.02 -0.04 7.15 7.46 1a7dA1 TYR 8 HE2 -0.05 0.01 0.02 -0.04 6.85 6.79 1a7dA1 VAL 9 H -0.09 0.42 0.20 -0.55 8.24 8.21 1a7dA1 VAL 9 HA -0.11 0.12 0.81 -0.75 4.13 4.20 1a7dA1 VAL 9 HB -0.13 0.02 0.03 -0.04 2.12 2.00 1a7dA1 VAL 9 HG13 -0.23 -0.03 -0.28 -0.04 0.97 0.39 1a7dA1 VAL 9 HG23 -0.08 0.04 -0.16 -0.04 0.95 0.71 1a7dA1 TRP 10 H -0.25 0.09 0.13 -0.55 7.97 7.39 1a7dA1 TRP 10 HE1 0.13 0.03 -0.13 -0.04 10.20 10.18 1a7dA1 TRP 10 HA -1.74 0.08 0.55 -0.75 4.62 2.76 1a7dA1 TRP 10 HB2 -0.74 0.03 0.09 -0.04 3.23 2.58 1a7dA1 TRP 10 HB3 -0.36 -0.02 0.09 -0.04 3.23 2.90 1a7dA1 TRP 10 HD1 -0.11 0.03 -0.16 -0.04 7.22 6.94 1a7dA1 TRP 10 HE3 -0.15 0.01 -0.42 -0.04 7.59 6.99 1a7dA1 TRP 10 HZ2 -0.04 -0.10 -0.13 -0.04 7.44 7.13 1a7dA1 TRP 10 HZ3 -0.07 -0.01 -0.17 -0.04 7.13 6.84 1a7dA1 TRP 10 HH2 -0.09 -0.01 -0.09 -0.04 7.19 6.96 1a7dA1 ASP 11 H -0.87 0.22 0.23 -0.55 8.40 7.43 1a7dA1 ASP 11 HA -0.17 0.22 0.56 -0.75 4.63 4.48 1a7dA1 ASP 11 HB2 -0.17 -0.04 0.14 -0.04 2.71 2.60 1a7dA1 ASP 11 HB3 -0.16 0.19 -0.11 -0.04 2.70 2.58 1a7dA1 GLU 12 H -0.30 0.22 0.13 -0.55 8.60 8.10 1a7dA1 GLU 12 HA -0.83 0.05 0.27 -0.75 4.29 3.03 1a7dA1 GLU 12 HB2 -0.13 0.03 0.09 -0.04 2.09 2.03 1a7dA1 GLU 12 HB3 -0.11 0.06 0.06 -0.04 1.99 1.96 1a7dA1 GLU 12 HG2 0.14 -0.00 0.04 -0.04 2.34 2.48 1a7dA1 GLU 12 HG3 0.06 -0.03 0.08 -0.04 2.34 2.40 1a7dA1 SER 13 H -0.34 0.07 -0.27 -0.55 8.46 7.37 1a7dA1 SER 13 HA -0.19 0.13 0.57 -0.75 4.49 4.24 1a7dA1 SER 13 HB2 -0.28 0.07 0.08 -0.04 3.95 3.78 1a7dA1 SER 13 HB3 -0.22 -0.03 0.07 -0.04 3.93 3.72 1a7dA1 PHE 14 H -0.54 0.40 -0.16 -0.55 8.34 7.49 1a7dA1 PHE 14 HA -0.09 0.21 0.78 -0.75 4.62 4.76 1a7dA1 PHE 14 HB2 -1.20 0.04 0.11 -0.04 3.15 2.07 1a7dA1 PHE 14 HB3 -0.16 -0.04 0.10 -0.04 3.06 2.91 1a7dA1 PHE 14 HD2 -0.51 -0.07 0.09 -0.04 7.28 6.75 1a7dA1 PHE 14 HE2 -0.23 0.04 0.06 -0.04 7.38 7.21 1a7dA1 PHE 14 HZ -0.03 0.15 0.03 -0.04 7.32 7.44 1a7dA1 ARG 15 H -0.25 0.29 -0.37 -0.55 8.46 7.59 1a7dA1 ARG 15 HA 0.31 -0.11 0.37 -0.75 4.34 4.15 1a7dA1 ARG 15 HB2 -0.08 -0.01 0.14 -0.04 1.90 1.91 1a7dA1 ARG 15 HB3 -0.46 0.17 0.11 -0.04 1.80 1.58 1a7dA1 ARG 15 HG2 -1.68 -0.00 -0.19 -0.04 1.67 -0.24 1a7dA1 ARG 15 HG3 -0.28 -0.17 0.06 -0.04 1.67 1.24 1a7dA1 ARG 15 HD2 -0.41 0.12 0.02 -0.04 3.22 2.91 1a7dA1 ARG 15 HD3 -0.78 0.00 -0.02 -0.04 3.22 2.39 1a7dA1 VAL 16 H 0.12 -0.02 0.17 -0.55 8.24 7.96 1a7dA1 VAL 16 HA -0.03 0.34 0.86 -0.75 4.13 4.54 1a7dA1 VAL 16 HB 0.49 0.02 0.03 -0.04 2.12 2.62 1a7dA1 VAL 16 HG13 0.36 0.06 -0.16 -0.04 0.97 1.19 1a7dA1 VAL 16 HG23 0.43 -0.04 -0.08 -0.04 0.95 1.21 1a7dA1 PHE 17 H -0.32 -0.02 -0.01 -0.55 8.34 7.43 1a7dA1 PHE 17 HA -0.06 -0.02 0.26 -0.75 4.62 4.06 1a7dA1 PHE 17 HB2 -0.30 0.21 0.14 -0.04 3.15 3.16 1a7dA1 PHE 17 HB3 -0.20 -0.01 0.18 -0.04 3.06 2.99 1a7dA1 PHE 17 HD2 -0.11 0.04 -0.24 -0.04 7.28 6.93 1a7dA1 PHE 17 HE2 -0.11 0.05 -0.07 -0.04 7.38 7.21 1a7dA1 PHE 17 HZ -0.08 0.02 -0.04 -0.04 7.32 7.18 1a7dA1 TYR 18 H 0.08 0.08 -0.25 -0.55 8.29 7.65 1a7dA1 TYR 18 HA 0.06 0.19 0.54 -0.75 4.56 4.59 1a7dA1 TYR 18 HB2 0.06 -0.07 0.08 -0.04 3.06 3.09 1a7dA1 TYR 18 HB3 -0.01 -0.03 0.07 -0.04 2.98 2.97 1a7dA1 TYR 18 HD2 0.13 -0.05 -0.03 -0.04 7.15 7.16 1a7dA1 TYR 18 HE2 0.12 0.04 0.02 -0.04 6.85 7.00 1a7dA1 GLU 19 H 0.10 0.30 0.04 -0.55 8.60 8.49 1a7dA1 GLU 19 HA 0.01 0.04 0.29 -0.75 4.29 3.88 1a7dA1 GLU 19 HB2 0.05 0.02 0.15 -0.04 2.09 2.26 1a7dA1 GLU 19 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1a7dA1 GLU 19 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 1a7dA1 GLU 19 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 1a7dA1 GLN 20 H 0.07 0.16 -0.08 -0.55 8.47 8.07 1a7dA1 GLN 20 HE21 0.04 0.05 -0.00 -0.04 6.97 7.02 1a7dA1 GLN 20 HE22 0.05 -0.03 0.00 -0.04 7.69 7.68 1a7dA1 GLN 20 HA 0.03 0.12 0.47 -0.75 4.36 4.23 1a7dA1 GLN 20 HB2 0.15 0.02 0.05 -0.04 2.15 2.33 1a7dA1 GLN 20 HB3 0.19 0.07 0.01 -0.04 2.02 2.25 1a7dA1 GLN 20 HG2 0.05 0.03 0.02 -0.04 2.40 2.46 1a7dA1 GLN 20 HG3 0.07 -0.06 0.03 -0.04 2.39 2.39 1a7dA1 LEU 21 H 0.05 0.15 -0.28 -0.55 8.37 7.74 1a7dA1 LEU 21 HA 0.01 0.11 0.47 -0.75 4.35 4.19 1a7dA1 LEU 21 HB2 0.13 0.06 0.10 -0.04 1.64 1.89 1a7dA1 LEU 21 HB3 0.04 0.04 0.02 -0.04 1.64 1.71 1a7dA1 LEU 21 HG -0.15 -0.08 -0.01 -0.04 1.64 1.35 1a7dA1 LEU 21 HD13 -0.24 0.03 -0.01 -0.04 0.93 0.67 1a7dA1 LEU 21 HD23 -0.21 0.02 -0.08 -0.04 0.89 0.58 1a7dA1 ASP 22 H 0.02 0.55 -0.05 -0.55 8.40 8.37 1a7dA1 ASP 22 HA 0.11 0.08 0.47 -0.75 4.63 4.54 1a7dA1 ASP 22 HB2 -0.03 0.09 0.12 -0.04 2.71 2.86 1a7dA1 ASP 22 HB3 -0.11 0.04 0.00 -0.04 2.70 2.59 1a7dA1 GLU 23 H -0.10 0.56 -0.11 -0.55 8.60 8.41 1a7dA1 GLU 23 HA -0.27 0.02 0.33 -0.75 4.29 3.62 1a7dA1 GLU 23 HB2 -0.06 0.07 0.19 -0.04 2.09 2.24 1a7dA1 GLU 23 HB3 -0.08 0.01 -0.03 -0.04 1.99 1.85 1a7dA1 GLU 23 HG2 -0.09 0.01 0.01 -0.04 2.34 2.23 1a7dA1 GLU 23 HG3 -0.18 -0.03 0.04 -0.04 2.34 2.12 1a7dA1 GLU 24 H -0.07 0.49 -0.26 -0.55 8.60 8.22 1a7dA1 GLU 24 HA -0.03 0.02 0.47 -0.75 4.29 3.99 1a7dA1 GLU 24 HB2 -0.06 0.08 0.25 -0.04 2.09 2.32 1a7dA1 GLU 24 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.91 1a7dA1 GLU 24 HG2 0.10 -0.02 0.05 -0.04 2.34 2.42 1a7dA1 GLU 24 HG3 0.06 0.02 0.10 -0.04 2.34 2.48 1a7dA1 HIS 25 H -0.18 0.59 -0.16 -0.55 8.41 8.11 1a7dA1 HIS 25 HA -0.06 0.02 0.43 -0.75 4.63 4.26 1a7dA1 HIS 25 HB2 0.18 0.10 0.20 -0.04 3.26 3.69 1a7dA1 HIS 25 HB3 0.41 -0.05 0.01 -0.04 3.20 3.53 1a7dA1 HIS 25 HD2 -0.43 -0.05 -0.05 -0.04 6.97 6.40 1a7dA1 HIS 25 HE1 0.39 -0.00 -0.04 -0.04 7.75 8.06 1a7dA1 LYS 26 H -0.21 0.67 -0.05 -0.55 8.42 8.27 1a7dA1 LYS 26 HA -0.08 -0.06 0.49 -0.75 4.32 3.92 1a7dA1 LYS 26 HB2 -0.33 0.21 0.20 -0.04 1.87 1.92 1a7dA1 LYS 26 HB3 -0.28 -0.05 0.03 -0.04 1.79 1.45 1a7dA1 LYS 26 HG2 -1.20 -0.08 0.02 -0.04 1.46 0.16 1a7dA1 LYS 26 HG3 -1.56 0.13 0.03 -0.04 1.46 0.02 1a7dA1 LYS 26 HD2 -0.58 -0.02 -0.07 -0.04 1.69 0.99 1a7dA1 LYS 26 HD3 -0.50 0.00 -0.02 -0.04 1.68 1.12 1a7dA1 LYS 26 HE2 -1.82 -0.02 -0.10 -0.04 2.99 1.02 1a7dA1 LYS 26 HE3 -1.66 -0.04 -0.13 -0.04 2.99 1.12 1a7dA1 LYS 27 H -0.05 0.54 -0.21 -0.55 8.42 8.15 1a7dA1 LYS 27 HA 0.01 0.01 0.41 -0.75 4.32 4.00 1a7dA1 LYS 27 HB2 -0.00 0.15 0.13 -0.04 1.87 2.10 1a7dA1 LYS 27 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1a7dA1 LYS 27 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1a7dA1 LYS 27 HG3 -0.05 0.11 0.03 -0.04 1.46 1.52 1a7dA1 LYS 27 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 1a7dA1 LYS 27 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1a7dA1 LYS 27 HE2 -0.01 0.07 0.04 -0.04 2.99 3.06 1a7dA1 LYS 27 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1a7dA1 ILE 28 H 0.06 0.48 -0.16 -0.55 8.25 8.09 1a7dA1 ILE 28 HA 0.05 0.03 0.53 -0.75 4.18 4.04 1a7dA1 ILE 28 HB 0.04 0.09 0.15 -0.04 1.89 2.13 1a7dA1 ILE 28 HG12 -0.00 -0.06 -0.14 -0.04 1.49 1.25 1a7dA1 ILE 28 HG13 0.01 0.20 0.02 -0.04 1.21 1.41 1a7dA1 ILE 28 HG23 0.07 -0.01 -0.02 -0.04 0.93 0.93 1a7dA1 ILE 28 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.84 1a7dA1 PHE 29 H 0.24 0.54 -0.06 -0.55 8.34 8.51 1a7dA1 PHE 29 HA 0.16 0.03 0.39 -0.75 4.62 4.44 1a7dA1 PHE 29 HB2 -0.00 0.13 0.22 -0.04 3.15 3.46 1a7dA1 PHE 29 HB3 -0.08 -0.02 -0.02 -0.04 3.06 2.89 1a7dA1 PHE 29 HD2 -0.43 0.11 -0.24 -0.04 7.28 6.68 1a7dA1 PHE 29 HE2 -0.71 0.03 -0.07 -0.04 7.38 6.59 1a7dA1 PHE 29 HZ -1.71 0.02 -0.04 -0.04 7.32 5.55 1a7dA1 LYS 30 H 0.17 0.53 -0.10 -0.55 8.42 8.47 1a7dA1 LYS 30 HA 0.19 0.01 0.40 -0.75 4.32 4.16 1a7dA1 LYS 30 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1a7dA1 LYS 30 HB3 0.07 0.09 0.21 -0.04 1.79 2.12 1a7dA1 LYS 30 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1a7dA1 LYS 30 HG3 0.07 0.02 -0.10 -0.04 1.46 1.41 1a7dA1 LYS 30 HD2 0.20 -0.05 0.01 -0.04 1.69 1.81 1a7dA1 LYS 30 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 1a7dA1 LYS 30 HE2 0.10 -0.00 -0.02 -0.04 2.99 3.02 1a7dA1 LYS 30 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1a7dA1 GLY 31 H 0.12 0.59 -0.20 -0.55 8.43 8.39 1a7dA1 GLY 31 HA2 0.08 -0.03 0.37 -0.51 4.01 3.92 1a7dA1 GLY 31 HA3 0.07 0.06 0.34 -0.51 4.01 3.97 1a7dA1 ILE 32 H 0.16 0.63 -0.08 -0.55 8.25 8.41 1a7dA1 ILE 32 HA 0.05 -0.01 0.47 -0.75 4.18 3.94 1a7dA1 ILE 32 HB 0.28 0.15 0.17 -0.04 1.89 2.46 1a7dA1 ILE 32 HG12 0.06 -0.06 -0.01 -0.04 1.49 1.44 1a7dA1 ILE 32 HG13 0.10 0.02 0.04 -0.04 1.21 1.33 1a7dA1 ILE 32 HG23 -0.21 -0.02 -0.10 -0.04 0.93 0.56 1a7dA1 ILE 32 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.82 1a7dA1 PHE 33 H 0.41 0.74 0.00 -0.55 8.34 8.94 1a7dA1 PHE 33 HA 0.14 -0.05 0.42 -0.75 4.62 4.38 1a7dA1 PHE 33 HB2 0.25 0.24 0.17 -0.04 3.15 3.78 1a7dA1 PHE 33 HB3 0.14 0.08 0.23 -0.04 3.06 3.47 1a7dA1 PHE 33 HD2 0.12 0.00 -0.02 -0.04 7.28 7.34 1a7dA1 PHE 33 HE2 0.06 -0.05 -0.05 -0.04 7.38 7.31 1a7dA1 PHE 33 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.28 1a7dA1 ASP 34 H 0.23 0.67 -0.17 -0.55 8.40 8.58 1a7dA1 ASP 34 HA -0.06 -0.01 0.44 -0.75 4.63 4.25 1a7dA1 ASP 34 HB2 0.08 0.13 0.18 -0.04 2.71 3.06 1a7dA1 ASP 34 HB3 0.04 -0.07 0.03 -0.04 2.70 2.65 1a7dA1 CYS 35 H 0.03 0.61 -0.05 -0.55 8.50 8.53 1a7dA1 CYS 35 HA -0.02 0.07 0.40 -0.75 4.58 4.27 1a7dA1 CYS 35 HB2 -0.01 0.12 0.13 -0.04 2.97 3.17 1a7dA1 CYS 35 HB3 -0.02 -0.11 -0.02 -0.04 2.97 2.77 1a7dA1 ILE 36 H -0.06 0.62 -0.29 -0.55 8.25 7.97 1a7dA1 ILE 36 HA -0.06 -0.01 0.39 -0.75 4.18 3.73 1a7dA1 ILE 36 HB -0.14 0.17 0.19 -0.04 1.89 2.06 1a7dA1 ILE 36 HG12 -0.07 -0.08 -0.01 -0.04 1.49 1.28 1a7dA1 ILE 36 HG13 -0.07 0.09 -0.01 -0.04 1.21 1.18 1a7dA1 ILE 36 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.69 1a7dA1 ILE 36 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.67 1a7dA1 ARG 37 H -0.21 0.45 -0.12 -0.55 8.46 8.04 1a7dA1 ARG 37 HA -0.12 0.07 0.40 -0.75 4.34 3.94 1a7dA1 ARG 37 HB2 -0.16 -0.07 0.11 -0.04 1.90 1.74 1a7dA1 ARG 37 HB3 -0.39 -0.02 0.09 -0.04 1.80 1.45 1a7dA1 ARG 37 HG2 -0.28 0.16 0.20 -0.04 1.67 1.71 1a7dA1 ARG 37 HG3 -0.12 -0.01 -0.10 -0.04 1.67 1.40 1a7dA1 ARG 37 HD2 -0.11 -0.05 -0.01 -0.04 3.22 3.01 1a7dA1 ARG 37 HD3 -0.65 -0.01 -0.04 -0.04 3.22 2.48 1a7dA1 ASP 38 H -0.08 0.62 -0.21 -0.55 8.40 8.19 1a7dA1 ASP 38 HA -0.03 0.05 0.68 -0.75 4.63 4.57 1a7dA1 ASP 38 HB2 -0.03 0.04 -0.10 -0.04 2.71 2.59 1a7dA1 ASP 38 HB3 -0.02 0.03 0.14 -0.04 2.70 2.81 1a7dA1 ASN 39 H -0.03 0.17 -0.02 -0.55 8.53 8.11 1a7dA1 ASN 39 HD21 -0.02 0.41 0.10 -0.04 7.03 7.48 1a7dA1 ASN 39 HD22 -0.03 0.01 0.05 -0.04 7.74 7.74 1a7dA1 ASN 39 HA -0.03 0.12 0.40 -0.75 4.76 4.50 1a7dA1 ASN 39 HB2 -0.03 0.25 0.11 -0.04 2.88 3.17 1a7dA1 ASN 39 HB3 -0.03 -0.07 0.23 -0.04 2.79 2.88 1a7dA1 SER 40 H -0.02 0.55 0.43 -0.55 8.46 8.87 1a7dA1 SER 40 HA -0.02 0.20 0.70 -0.75 4.49 4.62 1a7dA1 SER 40 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 1a7dA1 SER 40 HB3 -0.01 0.07 -0.11 -0.04 3.93 3.83 1a7dA1 ALA 41 H -0.02 0.20 0.17 -0.55 8.40 8.21 1a7dA1 ALA 41 HA -0.02 0.05 0.59 -0.75 4.34 4.21 1a7dA1 ALA 41 HB3 -0.02 0.04 0.13 -0.04 1.41 1.53 1a7dA1 PRO 42 HA -0.01 0.10 0.52 -0.51 4.44 4.54 1a7dA1 PRO 42 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1a7dA1 PRO 42 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1a7dA1 PRO 42 HG2 -0.01 0.08 0.06 -0.04 2.03 2.13 1a7dA1 PRO 42 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 1a7dA1 PRO 42 HD2 -0.01 0.05 0.08 -0.04 3.68 3.76 1a7dA1 PRO 42 HD3 -0.01 0.11 0.16 -0.04 3.65 3.86 1a7dA1 ASN 43 H -0.01 0.13 -0.24 -0.55 8.53 7.86 1a7dA1 ASN 43 HD21 0.00 -0.08 0.01 -0.04 7.03 6.92 1a7dA1 ASN 43 HD22 -0.01 0.54 0.01 -0.04 7.74 8.24 1a7dA1 ASN 43 HA 0.00 0.04 0.26 -0.75 4.76 4.30 1a7dA1 ASN 43 HB2 -0.01 0.05 0.19 -0.04 2.88 3.07 1a7dA1 ASN 43 HB3 0.00 0.03 -0.01 -0.04 2.79 2.77 1a7dA1 LEU 44 H -0.02 0.46 -0.15 -0.55 8.37 8.11 1a7dA1 LEU 44 HA -0.03 0.04 0.42 -0.75 4.35 4.03 1a7dA1 LEU 44 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.59 1a7dA1 LEU 44 HB3 -0.04 0.06 0.15 -0.04 1.64 1.77 1a7dA1 LEU 44 HG -0.06 0.05 -0.26 -0.04 1.64 1.33 1a7dA1 LEU 44 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.80 1a7dA1 LEU 44 HD23 -0.05 0.01 -0.33 -0.04 0.89 0.47 1a7dA1 ALA 45 H -0.03 0.51 -0.12 -0.55 8.40 8.21 1a7dA1 ALA 45 HA -0.04 0.07 0.43 -0.75 4.34 4.04 1a7dA1 ALA 45 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1a7dA1 THR 46 H -0.02 0.64 -0.11 -0.55 8.28 8.25 1a7dA1 THR 46 HA -0.01 -0.01 0.44 -0.75 4.39 4.05 1a7dA1 THR 46 HB 0.00 0.11 0.17 -0.04 4.32 4.55 1a7dA1 THR 46 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1a7dA1 LEU 47 H -0.02 0.61 -0.22 -0.55 8.37 8.19 1a7dA1 LEU 47 HA -0.01 -0.05 0.35 -0.75 4.35 3.89 1a7dA1 LEU 47 HB2 -0.00 0.06 0.09 -0.04 1.64 1.74 1a7dA1 LEU 47 HB3 -0.04 0.23 0.21 -0.04 1.64 1.99 1a7dA1 LEU 47 HG -0.05 -0.02 -0.17 -0.04 1.64 1.35 1a7dA1 LEU 47 HD13 0.04 -0.05 0.01 -0.04 0.93 0.89 1a7dA1 LEU 47 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1a7dA1 VAL 48 H -0.06 0.56 -0.21 -0.55 8.24 7.99 1a7dA1 VAL 48 HA -0.12 -0.03 0.27 -0.75 4.13 3.50 1a7dA1 VAL 48 HB -0.06 0.10 0.19 -0.04 2.12 2.31 1a7dA1 VAL 48 HG13 -0.08 -0.02 -0.05 -0.04 0.97 0.79 1a7dA1 VAL 48 HG23 -0.11 0.06 -0.09 -0.04 0.95 0.77 1a7dA1 LYS 49 H -0.04 0.67 -0.10 -0.55 8.42 8.39 1a7dA1 LYS 49 HA -0.03 -0.02 0.32 -0.75 4.32 3.84 1a7dA1 LYS 49 HB2 -0.02 0.10 0.22 -0.04 1.87 2.13 1a7dA1 LYS 49 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.67 1a7dA1 LYS 49 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1a7dA1 LYS 49 HG3 -0.02 0.14 0.02 -0.04 1.46 1.56 1a7dA1 LYS 49 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1a7dA1 LYS 49 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1a7dA1 LYS 49 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1a7dA1 LYS 49 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1a7dA1 VAL 50 H -0.03 0.77 -0.04 -0.55 8.24 8.39 1a7dA1 VAL 50 HA -0.01 0.01 0.40 -0.75 4.13 3.78 1a7dA1 VAL 50 HB 0.00 -0.07 -0.00 -0.04 2.12 2.01 1a7dA1 VAL 50 HG13 -0.00 0.03 0.02 -0.04 0.97 0.97 1a7dA1 VAL 50 HG23 -0.00 0.07 -0.02 -0.04 0.95 0.96 1a7dA1 THR 51 H -0.08 0.64 -0.12 -0.55 8.28 8.16 1a7dA1 THR 51 HA -0.25 -0.02 0.47 -0.75 4.39 3.84 1a7dA1 THR 51 HB -0.20 0.13 0.14 -0.04 4.32 4.35 1a7dA1 THR 51 HG23 -0.48 -0.03 -0.05 -0.04 1.22 0.63 1a7dA1 THR 52 H -0.11 0.69 -0.04 -0.55 8.28 8.26 1a7dA1 THR 52 HA -0.03 -0.02 0.35 -0.75 4.39 3.95 1a7dA1 THR 52 HB -0.02 0.08 0.14 -0.04 4.32 4.47 1a7dA1 THR 52 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.15 1a7dA1 ASN 53 H -0.03 0.56 -0.18 -0.55 8.53 8.33 1a7dA1 ASN 53 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 1a7dA1 ASN 53 HD22 0.06 0.06 -0.14 -0.04 7.74 7.68 1a7dA1 ASN 53 HA 0.02 0.00 0.33 -0.75 4.76 4.36 1a7dA1 ASN 53 HB2 -0.00 0.04 0.12 -0.04 2.88 3.00 1a7dA1 ASN 53 HB3 0.02 0.12 0.17 -0.04 2.79 3.05 1a7dA1 HIS 54 H 0.05 0.62 -0.12 -0.55 8.41 8.41 1a7dA1 HIS 54 HA 0.09 -0.04 0.40 -0.75 4.63 4.33 1a7dA1 HIS 54 HB2 0.03 0.03 0.11 -0.04 3.26 3.39 1a7dA1 HIS 54 HB3 -0.12 0.14 0.18 -0.04 3.20 3.36 1a7dA1 HIS 54 HD2 0.37 0.04 -0.08 -0.04 6.97 7.26 1a7dA1 HIS 54 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.67 1a7dA1 PHE 55 H -0.06 0.65 -0.14 -0.55 8.34 8.24 1a7dA1 PHE 55 HA -0.41 -0.02 0.39 -0.75 4.62 3.82 1a7dA1 PHE 55 HB2 -0.04 0.13 0.15 -0.04 3.15 3.36 1a7dA1 PHE 55 HB3 -0.05 -0.05 0.02 -0.04 3.06 2.93 1a7dA1 PHE 55 HD2 -0.20 -0.04 -0.08 -0.04 7.28 6.92 1a7dA1 PHE 55 HE2 0.23 -0.01 -0.01 -0.04 7.38 7.55 1a7dA1 PHE 55 HZ 0.18 -0.01 -0.04 -0.04 7.32 7.41 1a7dA1 THR 56 H 0.11 0.66 -0.13 -0.55 8.28 8.38 1a7dA1 THR 56 HA 0.09 -0.00 0.40 -0.75 4.39 4.12 1a7dA1 THR 56 HB 0.06 0.12 0.18 -0.04 4.32 4.63 1a7dA1 THR 56 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 1a7dA1 HIS 57 H 0.12 0.53 -0.21 -0.55 8.41 8.31 1a7dA1 HIS 57 HA -0.02 0.02 0.36 -0.75 4.63 4.24 1a7dA1 HIS 57 HB2 0.01 0.09 0.12 -0.04 3.26 3.45 1a7dA1 HIS 57 HB3 0.00 0.09 0.15 -0.04 3.20 3.40 1a7dA1 HIS 57 HD2 -0.03 -0.01 0.11 -0.04 6.97 6.99 1a7dA1 HIS 57 HE1 -0.00 -0.09 -0.05 -0.04 7.75 7.57 1a7dA1 GLU 58 H -0.08 0.71 0.00 -0.55 8.60 8.69 1a7dA1 GLU 58 HA -0.29 -0.02 0.44 -0.75 4.29 3.66 1a7dA1 GLU 58 HB2 -0.35 0.10 0.13 -0.04 2.09 1.93 1a7dA1 GLU 58 HB3 -0.04 0.07 0.10 -0.04 1.99 2.08 1a7dA1 GLU 58 HG2 -0.16 -0.02 -0.00 -0.04 2.34 2.12 1a7dA1 GLU 58 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.25 1a7dA1 GLU 59 H 0.02 0.61 -0.19 -0.55 8.60 8.49 1a7dA1 GLU 59 HA -0.06 -0.01 0.50 -0.75 4.29 3.96 1a7dA1 GLU 59 HB2 0.06 0.18 0.19 -0.04 2.09 2.48 1a7dA1 GLU 59 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 1a7dA1 GLU 59 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 1a7dA1 GLU 59 HG3 0.18 0.01 0.05 -0.04 2.34 2.54 1a7dA1 ALA 60 H 0.01 0.55 -0.16 -0.55 8.40 8.26 1a7dA1 ALA 60 HA 0.00 0.00 0.45 -0.75 4.34 4.05 1a7dA1 ALA 60 HB3 0.07 0.05 0.15 -0.04 1.41 1.63 1a7dA1 MET 61 H -0.12 0.48 -0.20 -0.55 8.47 8.08 1a7dA1 MET 61 HA -0.12 0.04 0.43 -0.75 4.52 4.11 1a7dA1 MET 61 HB2 -0.38 0.09 0.19 -0.04 2.15 2.01 1a7dA1 MET 61 HB3 -0.39 -0.01 0.05 -0.04 2.03 1.63 1a7dA1 MET 61 HG2 -0.18 -0.00 0.03 -0.04 2.63 2.44 1a7dA1 MET 61 HG3 -0.26 0.14 0.06 -0.04 2.56 2.46 1a7dA1 MET 61 HE3 -0.38 -0.01 0.02 -0.04 2.10 1.69 1a7dA1 MET 62 H -0.19 0.53 -0.08 -0.55 8.47 8.18 1a7dA1 MET 62 HA -0.15 0.06 0.45 -0.75 4.52 4.12 1a7dA1 MET 62 HB2 -0.07 0.08 0.20 -0.04 2.15 2.31 1a7dA1 MET 62 HB3 0.14 -0.05 0.05 -0.04 2.03 2.12 1a7dA1 MET 62 HG2 -0.51 -0.03 -0.01 -0.04 2.63 2.04 1a7dA1 MET 62 HG3 -0.40 0.14 0.05 -0.04 2.56 2.30 1a7dA1 MET 62 HE3 -0.52 0.01 -0.20 -0.04 2.10 1.36 1a7dA1 ASP 63 H -0.03 0.67 -0.09 -0.55 8.40 8.39 1a7dA1 ASP 63 HA 0.02 -0.00 0.41 -0.75 4.63 4.31 1a7dA1 ASP 63 HB2 -0.00 0.10 0.19 -0.04 2.71 2.95 1a7dA1 ASP 63 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1a7dA1 ALA 64 H -0.03 0.57 -0.08 -0.55 8.40 8.31 1a7dA1 ALA 64 HA -0.00 0.00 0.47 -0.75 4.34 4.06 1a7dA1 ALA 64 HB3 -0.02 0.01 0.14 -0.04 1.41 1.49 1a7dA1 ALA 65 H -0.04 0.44 -0.25 -0.55 8.40 8.01 1a7dA1 ALA 65 HA 0.00 0.06 0.53 -0.75 4.34 4.18 1a7dA1 ALA 65 HB3 -0.02 0.02 0.21 -0.04 1.41 1.57 1a7dA1 LYS 66 H 0.03 0.31 -0.65 -0.55 8.42 7.55 1a7dA1 LYS 66 HA 0.03 0.01 0.31 -0.75 4.32 3.92 1a7dA1 LYS 66 HB2 0.03 0.13 -0.18 -0.04 1.87 1.80 1a7dA1 LYS 66 HB3 0.02 -0.10 0.27 -0.04 1.79 1.94 1a7dA1 LYS 66 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 1a7dA1 LYS 66 HG3 0.01 -0.06 0.07 -0.04 1.46 1.45 1a7dA1 LYS 66 HD2 0.02 0.17 -0.08 -0.04 1.69 1.76 1a7dA1 LYS 66 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 1a7dA1 LYS 66 HE2 0.01 -0.12 0.03 -0.04 2.99 2.87 1a7dA1 LYS 66 HE3 0.01 -0.05 0.07 -0.04 2.99 2.99 1a7dA1 TYR 67 H 0.15 0.61 -0.01 -0.55 8.29 8.49 1a7dA1 TYR 67 HA 0.02 0.09 0.47 -0.75 4.56 4.38 1a7dA1 TYR 67 HB2 -0.01 0.14 0.06 -0.04 3.06 3.21 1a7dA1 TYR 67 HB3 -0.02 -0.04 0.16 -0.04 2.98 3.04 1a7dA1 TYR 67 HD2 0.05 0.04 -0.08 -0.04 7.15 7.12 1a7dA1 TYR 67 HE2 0.17 0.14 -0.18 -0.04 6.85 6.93 1a7dA1 SER 68 H -0.21 0.21 0.22 -0.55 8.46 8.14 1a7dA1 SER 68 HA -0.10 0.09 -0.16 -0.75 4.49 3.56 1a7dA1 SER 68 HB2 -0.09 -0.03 0.15 -0.04 3.95 3.94 1a7dA1 SER 68 HB3 -0.06 0.11 0.13 -0.04 3.93 4.07 1a7dA1 GLU 69 H -1.20 0.13 -0.36 -0.55 8.60 6.62 1a7dA1 GLU 69 HA -0.16 0.21 0.89 -0.75 4.29 4.47 1a7dA1 GLU 69 HB2 -0.55 0.04 0.02 -0.04 2.09 1.56 1a7dA1 GLU 69 HB3 -0.06 -0.01 0.16 -0.04 1.99 2.04 1a7dA1 GLU 69 HG2 -0.11 0.02 -0.02 -0.04 2.34 2.19 1a7dA1 GLU 69 HG3 -0.28 -0.06 -0.15 -0.04 2.34 1.81 1a7dA1 VAL 70 H -0.12 0.39 -0.26 -0.55 8.24 7.71 1a7dA1 VAL 70 HA 0.19 0.04 0.28 -0.75 4.13 3.88 1a7dA1 VAL 70 HB 0.17 0.20 0.06 -0.04 2.12 2.51 1a7dA1 VAL 70 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1a7dA1 VAL 70 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 1a7dA1 VAL 71 H 0.00 0.17 -0.20 -0.55 8.24 7.66 1a7dA1 VAL 71 HA 0.02 0.04 0.26 -0.75 4.13 3.70 1a7dA1 VAL 71 HB 0.00 0.07 0.09 -0.04 2.12 2.24 1a7dA1 VAL 71 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 1a7dA1 VAL 71 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1a7dA1 PRO 72 HA 0.04 0.03 0.45 -0.51 4.44 4.45 1a7dA1 PRO 72 HB2 0.03 0.06 0.02 -0.04 2.28 2.34 1a7dA1 PRO 72 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1a7dA1 PRO 72 HG2 0.04 0.18 0.06 -0.04 2.03 2.27 1a7dA1 PRO 72 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 1a7dA1 PRO 72 HD2 0.01 0.01 -0.13 -0.04 3.68 3.52 1a7dA1 PRO 72 HD3 0.01 0.12 0.08 -0.04 3.65 3.81 1a7dA1 HIS 73 H 0.13 0.31 -0.46 -0.55 8.41 7.84 1a7dA1 HIS 73 HA -0.01 0.01 0.33 -0.75 4.63 4.21 1a7dA1 HIS 73 HB2 0.09 0.19 0.07 -0.04 3.26 3.57 1a7dA1 HIS 73 HB3 0.01 0.09 0.11 -0.04 3.20 3.36 1a7dA1 HIS 73 HD2 -0.69 -0.09 -0.09 -0.04 6.97 6.05 1a7dA1 HIS 73 HE1 0.32 -0.01 -0.13 -0.04 7.75 7.89 1a7dA1 LYS 74 H 0.02 0.75 0.04 -0.55 8.42 8.66 1a7dA1 LYS 74 HA -0.14 -0.01 0.48 -0.75 4.32 3.90 1a7dA1 LYS 74 HB2 0.01 0.17 0.18 -0.04 1.87 2.19 1a7dA1 LYS 74 HB3 0.02 -0.05 0.00 -0.04 1.79 1.73 1a7dA1 LYS 74 HG2 0.01 -0.05 0.06 -0.04 1.46 1.43 1a7dA1 LYS 74 HG3 -0.03 0.10 0.07 -0.04 1.46 1.55 1a7dA1 LYS 74 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 1a7dA1 LYS 74 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 1a7dA1 LYS 74 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1a7dA1 LYS 74 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1a7dA1 LYS 75 H 0.04 0.46 -0.26 -0.55 8.42 8.10 1a7dA1 LYS 75 HA 0.06 -0.01 0.35 -0.75 4.32 3.97 1a7dA1 LYS 75 HB2 0.05 0.09 0.14 -0.04 1.87 2.10 1a7dA1 LYS 75 HB3 0.07 0.08 0.04 -0.04 1.79 1.94 1a7dA1 LYS 75 HG2 0.05 -0.03 0.04 -0.04 1.46 1.48 1a7dA1 LYS 75 HG3 0.05 0.00 0.00 -0.04 1.46 1.47 1a7dA1 LYS 75 HD2 0.07 0.03 -0.06 -0.04 1.69 1.68 1a7dA1 LYS 75 HD3 0.08 -0.07 -0.00 -0.04 1.68 1.65 1a7dA1 LYS 75 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 1a7dA1 LYS 75 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1a7dA1 MET 76 H 0.07 0.51 -0.18 -0.55 8.47 8.33 1a7dA1 MET 76 HA 0.23 0.01 0.42 -0.75 4.52 4.43 1a7dA1 MET 76 HB2 0.14 0.23 0.23 -0.04 2.15 2.71 1a7dA1 MET 76 HB3 0.32 -0.06 0.02 -0.04 2.03 2.27 1a7dA1 MET 76 HG2 0.18 -0.05 0.04 -0.04 2.63 2.75 1a7dA1 MET 76 HG3 0.10 0.13 0.08 -0.04 2.56 2.83 1a7dA1 MET 76 HE3 -0.01 0.00 -0.10 -0.04 2.10 1.95 1a7dA1 HIS 77 H 0.02 0.53 -0.13 -0.55 8.41 8.29 1a7dA1 HIS 77 HA -0.42 -0.01 0.33 -0.75 4.63 3.77 1a7dA1 HIS 77 HB2 -0.11 0.18 0.21 -0.04 3.26 3.50 1a7dA1 HIS 77 HB3 -0.32 -0.06 0.01 -0.04 3.20 2.78 1a7dA1 HIS 77 HD2 -0.54 -0.05 -0.06 -0.04 6.97 6.27 1a7dA1 HIS 77 HE1 -0.13 -0.04 -0.07 -0.04 7.75 7.46 1a7dA1 LYS 78 H 0.12 0.67 -0.09 -0.55 8.42 8.57 1a7dA1 LYS 78 HA 0.12 -0.01 0.32 -0.75 4.32 4.00 1a7dA1 LYS 78 HB2 0.08 0.03 0.09 -0.04 1.87 2.03 1a7dA1 LYS 78 HB3 0.08 0.09 0.18 -0.04 1.79 2.10 1a7dA1 LYS 78 HG2 0.05 -0.01 -0.18 -0.04 1.46 1.28 1a7dA1 LYS 78 HG3 0.06 -0.03 0.02 -0.04 1.46 1.46 1a7dA1 LYS 78 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1a7dA1 LYS 78 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1a7dA1 LYS 78 HE2 0.03 0.00 -0.05 -0.04 2.99 2.94 1a7dA1 LYS 78 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1a7dA1 ASP 79 H 0.12 0.64 -0.12 -0.55 8.40 8.49 1a7dA1 ASP 79 HA 0.06 -0.00 0.35 -0.75 4.63 4.28 1a7dA1 ASP 79 HB2 0.18 0.17 0.14 -0.04 2.71 3.16 1a7dA1 ASP 79 HB3 0.13 -0.06 -0.03 -0.04 2.70 2.70 1a7dA1 PHE 80 H 0.17 0.53 -0.19 -0.55 8.34 8.30 1a7dA1 PHE 80 HA -0.29 0.02 0.61 -0.75 4.62 4.21 1a7dA1 PHE 80 HB2 -0.93 0.10 0.12 -0.04 3.15 2.40 1a7dA1 PHE 80 HB3 -0.25 0.08 0.13 -0.04 3.06 2.98 1a7dA1 PHE 80 HD2 -0.54 0.02 -0.02 -0.04 7.28 6.70 1a7dA1 PHE 80 HE2 -0.11 0.00 -0.03 -0.04 7.38 7.20 1a7dA1 PHE 80 HZ -0.04 -0.00 0.03 -0.04 7.32 7.26 1a7dA1 LEU 81 H 0.15 0.66 -0.03 -0.55 8.37 8.60 1a7dA1 LEU 81 HA -0.17 -0.02 0.35 -0.75 4.35 3.76 1a7dA1 LEU 81 HB2 0.09 0.13 0.12 -0.04 1.64 1.94 1a7dA1 LEU 81 HB3 0.01 -0.03 0.00 -0.04 1.64 1.59 1a7dA1 LEU 81 HG 0.44 0.15 0.02 -0.04 1.64 2.21 1a7dA1 LEU 81 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 1a7dA1 LEU 81 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 1a7dA1 GLU 82 H -0.02 0.50 -0.25 -0.55 8.60 8.28 1a7dA1 GLU 82 HA -0.05 0.03 0.47 -0.75 4.29 3.98 1a7dA1 GLU 82 HB2 -0.00 0.07 0.10 -0.04 2.09 2.22 1a7dA1 GLU 82 HB3 -0.02 0.12 0.14 -0.04 1.99 2.18 1a7dA1 GLU 82 HG2 -0.04 -0.00 -0.12 -0.04 2.34 2.14 1a7dA1 GLU 82 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1a7dA1 LYS 83 H -0.14 0.46 -0.21 -0.55 8.42 7.98 1a7dA1 LYS 83 HA -0.15 0.04 0.41 -0.75 4.32 3.86 1a7dA1 LYS 83 HB2 -0.15 0.06 0.14 -0.04 1.87 1.88 1a7dA1 LYS 83 HB3 -0.30 0.05 0.23 -0.04 1.79 1.74 1a7dA1 LYS 83 HG2 -0.26 -0.02 -0.22 -0.04 1.46 0.93 1a7dA1 LYS 83 HG3 -0.23 -0.03 0.01 -0.04 1.46 1.17 1a7dA1 LYS 83 HD2 -0.63 0.02 -0.02 -0.04 1.69 1.02 1a7dA1 LYS 83 HD3 -0.38 -0.01 -0.04 -0.04 1.68 1.21 1a7dA1 LYS 83 HE2 -0.94 -0.03 -0.04 -0.04 2.99 1.94 1a7dA1 LYS 83 HE3 -0.32 -0.03 -0.05 -0.04 2.99 2.55 1a7dA1 ILE 84 H -0.51 0.68 0.08 -0.55 8.25 7.96 1a7dA1 ILE 84 HA -0.26 -0.00 0.31 -0.75 4.18 3.48 1a7dA1 ILE 84 HB -0.31 -0.03 0.02 -0.04 1.89 1.54 1a7dA1 ILE 84 HG12 -0.68 0.21 0.01 -0.04 1.49 0.98 1a7dA1 ILE 84 HG13 -0.30 0.07 -0.04 -0.04 1.21 0.90 1a7dA1 ILE 84 HG23 -0.79 -0.00 0.02 -0.04 0.93 0.12 1a7dA1 ILE 84 HD13 -0.35 -0.03 -0.11 -0.04 0.88 0.35 1a7dA1 GLY 85 H -0.19 0.51 -0.29 -0.55 8.43 7.91 1a7dA1 GLY 85 HA2 -0.10 -0.04 0.49 -0.51 4.01 3.85 1a7dA1 GLY 85 HA3 -0.09 0.08 0.33 -0.51 4.01 3.81 1a7dA1 GLY 86 H -0.12 0.38 -0.44 -0.55 8.43 7.71 1a7dA1 GLY 86 HA2 -0.06 0.03 0.62 -0.51 4.01 4.09 1a7dA1 GLY 86 HA3 -0.08 -0.02 0.32 -0.51 4.01 3.72 1a7dA1 LEU 87 H -0.11 0.28 -0.32 -0.55 8.37 7.67 1a7dA1 LEU 87 HA -0.07 0.06 0.66 -0.75 4.35 4.24 1a7dA1 LEU 87 HB2 -0.10 0.10 0.03 -0.04 1.64 1.64 1a7dA1 LEU 87 HB3 -0.07 -0.09 0.03 -0.04 1.64 1.47 1a7dA1 LEU 87 HG -0.14 0.25 -0.00 -0.04 1.64 1.70 1a7dA1 LEU 87 HD13 -0.11 -0.04 -0.05 -0.04 0.93 0.69 1a7dA1 LEU 87 HD23 -0.09 -0.03 -0.04 -0.04 0.89 0.69 1a7dA1 SER 88 H -0.05 0.17 0.15 -0.55 8.46 8.18 1a7dA1 SER 88 HA -0.04 0.14 0.68 -0.75 4.49 4.51 1a7dA1 SER 88 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 1a7dA1 SER 88 HB3 -0.03 0.09 -0.05 -0.04 3.93 3.89 1a7dA1 ALA 89 H -0.03 0.09 0.05 -0.55 8.40 7.97 1a7dA1 ALA 89 HA -0.03 -0.08 0.46 -0.75 4.34 3.94 1a7dA1 ALA 89 HB3 -0.02 0.05 -0.13 -0.04 1.41 1.27 1a7dA1 PRO 90 HA -0.02 0.03 0.42 -0.51 4.44 4.35 1a7dA1 PRO 90 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 1a7dA1 PRO 90 HB3 -0.02 0.15 0.19 -0.04 2.02 2.30 1a7dA1 PRO 90 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.06 1a7dA1 PRO 90 HG3 -0.02 0.01 0.11 -0.04 2.03 2.09 1a7dA1 PRO 90 HD2 -0.02 0.10 0.42 -0.04 3.68 4.14 1a7dA1 PRO 90 HD3 -0.02 0.05 0.12 -0.04 3.65 3.76 1a7dA1 VAL 91 H -0.03 0.09 0.09 -0.55 8.24 7.84 1a7dA1 VAL 91 HA -0.03 0.12 0.52 -0.75 4.13 3.99 1a7dA1 VAL 91 HB -0.03 0.01 0.06 -0.04 2.12 2.12 1a7dA1 VAL 91 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1a7dA1 VAL 91 HG23 -0.04 0.00 -0.10 -0.04 0.95 0.77 1a7dA1 ASP 92 H -0.02 0.13 0.22 -0.55 8.40 8.19 1a7dA1 ASP 92 HA -0.01 0.16 0.53 -0.75 4.63 4.55 1a7dA1 ASP 92 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 1a7dA1 ASP 92 HB3 -0.01 0.17 0.18 -0.04 2.70 2.99 1a7dA1 ALA 93 H -0.00 0.20 0.19 -0.55 8.40 8.24 1a7dA1 ALA 93 HA -0.00 0.14 0.19 -0.75 4.34 3.91 1a7dA1 ALA 93 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1a7dA1 LYS 94 H 0.01 0.09 -0.14 -0.55 8.42 7.82 1a7dA1 LYS 94 HA 0.05 0.12 0.48 -0.75 4.32 4.21 1a7dA1 LYS 94 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1a7dA1 LYS 94 HB3 0.02 -0.02 0.06 -0.04 1.79 1.80 1a7dA1 LYS 94 HG2 0.07 -0.01 -0.06 -0.04 1.46 1.42 1a7dA1 LYS 94 HG3 0.05 0.03 0.03 -0.04 1.46 1.52 1a7dA1 LYS 94 HD2 0.03 0.03 -0.03 -0.04 1.69 1.69 1a7dA1 LYS 94 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1a7dA1 LYS 94 HE2 -0.00 -0.01 -0.15 -0.04 2.99 2.79 1a7dA1 LYS 94 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.93 1a7dA1 ASN 95 H 0.02 0.14 -0.19 -0.55 8.53 7.95 1a7dA1 ASN 95 HD21 -0.06 0.06 0.00 -0.04 7.03 6.99 1a7dA1 ASN 95 HD22 -0.04 -0.05 0.05 -0.04 7.74 7.67 1a7dA1 ASN 95 HA 0.08 0.08 0.42 -0.75 4.76 4.58 1a7dA1 ASN 95 HB2 -0.01 0.04 0.09 -0.04 2.88 2.95 1a7dA1 ASN 95 HB3 -0.02 0.04 -0.03 -0.04 2.79 2.74 1a7dA1 VAL 96 H 0.02 0.57 -0.17 -0.55 8.24 8.10 1a7dA1 VAL 96 HA 0.01 0.04 0.45 -0.75 4.13 3.88 1a7dA1 VAL 96 HB -0.01 0.04 0.04 -0.04 2.12 2.16 1a7dA1 VAL 96 HG13 -0.05 0.00 -0.11 -0.04 0.97 0.77 1a7dA1 VAL 96 HG23 -0.02 0.04 -0.16 -0.04 0.95 0.77 1a7dA1 ASP 97 H 0.04 0.55 -0.21 -0.55 8.40 8.22 1a7dA1 ASP 97 HA 0.00 0.01 0.37 -0.75 4.63 4.26 1a7dA1 ASP 97 HB2 0.06 0.11 0.24 -0.04 2.71 3.08 1a7dA1 ASP 97 HB3 0.05 -0.03 0.04 -0.04 2.70 2.72 1a7dA1 TYR 98 H 0.19 0.50 -0.19 -0.55 8.29 8.24 1a7dA1 TYR 98 HA 0.12 0.01 0.34 -0.75 4.56 4.27 1a7dA1 TYR 98 HB2 0.07 0.05 0.10 -0.04 3.06 3.24 1a7dA1 TYR 98 HB3 0.07 0.12 0.16 -0.04 2.98 3.29 1a7dA1 TYR 98 HD2 0.16 0.02 -0.15 -0.04 7.15 7.14 1a7dA1 TYR 98 HE2 0.18 -0.00 -0.04 -0.04 6.85 6.95 1a7dA1 CYS 99 H 0.24 0.58 -0.19 -0.55 8.50 8.58 1a7dA1 CYS 99 HA 0.42 -0.01 0.50 -0.75 4.58 4.74 1a7dA1 CYS 99 HB2 0.08 0.14 0.19 -0.04 2.97 3.35 1a7dA1 CYS 99 HB3 0.17 -0.06 0.03 -0.04 2.97 3.07 1a7dA1 LYS 100 H -0.02 0.60 -0.14 -0.55 8.42 8.31 1a7dA1 LYS 100 HA -0.30 -0.01 0.34 -0.75 4.32 3.59 1a7dA1 LYS 100 HB2 -0.10 0.11 0.16 -0.04 1.87 1.99 1a7dA1 LYS 100 HB3 -0.20 -0.02 0.01 -0.04 1.79 1.54 1a7dA1 LYS 100 HG2 -1.24 -0.05 -0.01 -0.04 1.46 0.13 1a7dA1 LYS 100 HG3 -0.34 0.06 0.02 -0.04 1.46 1.16 1a7dA1 LYS 100 HD2 -0.18 -0.04 -0.10 -0.04 1.69 1.33 1a7dA1 LYS 100 HD3 -0.11 -0.01 -0.12 -0.04 1.68 1.39 1a7dA1 LYS 100 HE2 -0.11 0.03 -0.04 -0.04 2.99 2.83 1a7dA1 LYS 100 HE3 -0.19 -0.03 -0.03 -0.04 2.99 2.70 1a7dA1 GLU 101 H 0.02 0.60 -0.11 -0.55 8.60 8.57 1a7dA1 GLU 101 HA 0.08 0.03 0.46 -0.75 4.29 4.11 1a7dA1 GLU 101 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 1a7dA1 GLU 101 HB3 -0.05 0.12 0.16 -0.04 1.99 2.18 1a7dA1 GLU 101 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.22 1a7dA1 GLU 101 HG3 -0.05 -0.02 -0.28 -0.04 2.34 1.95 1a7dA1 TRP 102 H 0.06 0.61 -0.14 -0.55 7.97 7.94 1a7dA1 TRP 102 HE1 0.02 0.02 -0.02 -0.04 10.20 10.18 1a7dA1 TRP 102 HA -0.21 0.00 0.29 -0.75 4.62 3.95 1a7dA1 TRP 102 HB2 -0.47 0.13 0.12 -0.04 3.23 2.97 1a7dA1 TRP 102 HB3 -0.36 0.02 0.15 -0.04 3.23 3.00 1a7dA1 TRP 102 HD1 -0.18 0.01 -0.01 -0.04 7.22 7.00 1a7dA1 TRP 102 HE3 -0.70 0.05 -0.33 -0.04 7.59 6.57 1a7dA1 TRP 102 HZ2 -0.22 0.04 -0.17 -0.04 7.44 7.05 1a7dA1 TRP 102 HZ3 -0.07 -0.02 -0.07 -0.04 7.13 6.94 1a7dA1 TRP 102 HH2 -0.63 -0.02 -0.11 -0.04 7.19 6.39 1a7dA1 LEU 103 H 0.17 0.59 -0.09 -0.55 8.37 8.50 1a7dA1 LEU 103 HA 0.06 -0.01 0.35 -0.75 4.35 3.99 1a7dA1 LEU 103 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 1a7dA1 LEU 103 HB3 -0.13 0.11 0.10 -0.04 1.64 1.68 1a7dA1 LEU 103 HG -0.57 -0.02 -0.18 -0.04 1.64 0.83 1a7dA1 LEU 103 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1a7dA1 LEU 103 HD23 -0.84 0.01 -0.14 -0.04 0.89 -0.11 1a7dA1 VAL 104 H -0.00 0.45 -0.17 -0.55 8.24 7.97 1a7dA1 VAL 104 HA 0.14 -0.02 0.39 -0.75 4.13 3.88 1a7dA1 VAL 104 HB 0.14 0.13 0.14 -0.04 2.12 2.49 1a7dA1 VAL 104 HG13 0.30 0.01 -0.23 -0.04 0.97 1.02 1a7dA1 VAL 104 HG23 0.20 0.00 0.09 -0.04 0.95 1.21 1a7dA1 ASN 105 H -0.07 0.65 -0.11 -0.55 8.53 8.45 1a7dA1 ASN 105 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1a7dA1 ASN 105 HD22 -0.20 0.03 -0.17 -0.04 7.74 7.36 1a7dA1 ASN 105 HA -0.03 -0.03 0.43 -0.75 4.76 4.38 1a7dA1 ASN 105 HB2 0.04 0.08 0.12 -0.04 2.88 3.08 1a7dA1 ASN 105 HB3 -0.23 0.09 0.08 -0.04 2.79 2.70 1a7dA1 HIS 106 H -0.49 0.63 -0.20 -0.55 8.41 7.80 1a7dA1 HIS 106 HA -0.64 0.03 0.43 -0.75 4.63 3.70 1a7dA1 HIS 106 HB2 -2.28 0.11 0.08 -0.04 3.26 1.13 1a7dA1 HIS 106 HB3 -0.76 0.03 0.12 -0.04 3.20 2.55 1a7dA1 HIS 106 HD2 0.12 0.01 -0.14 -0.04 6.97 6.91 1a7dA1 HIS 106 HE1 -0.20 0.03 -0.02 -0.04 7.75 7.52 1a7dA1 ILE 107 H -0.31 0.68 -0.01 -0.55 8.25 8.06 1a7dA1 ILE 107 HA -0.27 -0.06 0.42 -0.75 4.18 3.52 1a7dA1 ILE 107 HB -0.08 0.11 0.22 -0.04 1.89 2.09 1a7dA1 ILE 107 HG12 -0.63 -0.08 0.06 -0.04 1.49 0.80 1a7dA1 ILE 107 HG13 -0.19 0.09 0.13 -0.04 1.21 1.20 1a7dA1 ILE 107 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1a7dA1 ILE 107 HD13 -0.14 -0.01 0.00 -0.04 0.88 0.69 1a7dA1 LYS 108 H -0.77 0.57 -0.03 -0.55 8.42 7.64 1a7dA1 LYS 108 HA -2.27 0.08 0.18 -0.75 4.32 1.56 1a7dA1 LYS 108 HB2 -2.04 0.11 0.14 -0.04 1.87 0.04 1a7dA1 LYS 108 HB3 -2.28 -0.01 0.06 -0.04 1.79 -0.48 1a7dA1 LYS 108 HG2 -1.55 0.07 0.03 -0.04 1.46 -0.04 1a7dA1 LYS 108 HG3 -1.19 -0.07 0.03 -0.04 1.46 0.19 1a7dA1 LYS 108 HD2 -1.01 0.03 0.01 -0.04 1.69 0.68 1a7dA1 LYS 108 HD3 -1.39 -0.04 0.00 -0.04 1.68 0.21 1a7dA1 LYS 108 HE2 -0.79 0.15 -0.08 -0.04 2.99 2.23 1a7dA1 LYS 108 HE3 -2.21 -0.07 -0.19 -0.04 2.99 0.48 1a7dA1 GLY 109 H -0.77 0.42 -0.22 -0.55 8.43 7.31 1a7dA1 GLY 109 HA2 -0.06 0.12 0.71 -0.51 4.01 4.27 1a7dA1 GLY 109 HA3 -0.05 0.04 0.31 -0.51 4.01 3.80 1a7dA1 THR 110 H -0.51 0.38 -0.06 -0.55 8.28 7.54 1a7dA1 THR 110 HA -0.21 0.22 1.01 -0.75 4.39 4.65 1a7dA1 THR 110 HB -0.96 0.10 0.18 -0.04 4.32 3.60 1a7dA1 THR 110 HG23 -0.77 -0.02 -0.09 -0.04 1.22 0.29 1a7dA1 ASP 111 H -0.55 0.58 0.30 -0.55 8.40 8.18 1a7dA1 ASP 111 HA -0.13 0.01 0.42 -0.75 4.63 4.18 1a7dA1 ASP 111 HB2 -0.08 0.14 0.26 -0.04 2.71 2.99 1a7dA1 ASP 111 HB3 -0.07 -0.07 0.05 -0.04 2.70 2.57 1a7dA1 PHE 112 H -0.14 0.44 -0.20 -0.55 8.34 7.89 1a7dA1 PHE 112 HA -0.23 0.00 0.31 -0.75 4.62 3.94 1a7dA1 PHE 112 HB2 -0.23 0.22 0.01 -0.04 3.15 3.11 1a7dA1 PHE 112 HB3 -0.12 -0.03 0.03 -0.04 3.06 2.90 1a7dA1 PHE 112 HD2 -0.17 -0.07 -0.07 -0.04 7.28 6.92 1a7dA1 PHE 112 HE2 -0.16 0.03 -0.13 -0.04 7.38 7.08 1a7dA1 PHE 112 HZ -0.29 0.23 0.03 -0.04 7.32 7.25 1a7dA1 LYS 113 H -0.04 0.35 -0.63 -0.55 8.42 7.55 1a7dA1 LYS 113 HA 0.09 0.05 0.25 -0.75 4.32 3.96 1a7dA1 LYS 113 HB2 0.21 0.09 0.03 -0.04 1.87 2.16 1a7dA1 LYS 113 HB3 0.19 -0.07 0.07 -0.04 1.79 1.94 1a7dA1 LYS 113 HG2 0.06 -0.04 -0.02 -0.04 1.46 1.42 1a7dA1 LYS 113 HG3 -0.00 0.06 -0.08 -0.04 1.46 1.40 1a7dA1 LYS 113 HD2 0.03 -0.01 0.08 -0.04 1.69 1.76 1a7dA1 LYS 113 HD3 0.07 -0.09 0.04 -0.04 1.68 1.66 1a7dA1 LYS 113 HE2 0.03 -0.06 0.05 -0.04 2.99 2.97 1a7dA1 LYS 113 HE3 -0.01 0.34 0.16 -0.04 2.99 3.43 1a7dA1 TYR 114 H -0.24 0.50 -0.33 -0.55 8.29 7.67 1a7dA1 TYR 114 HA -0.06 0.22 0.81 -0.75 4.56 4.77 1a7dA1 TYR 114 HB2 -0.49 -0.11 0.05 -0.04 3.06 2.48 1a7dA1 TYR 114 HB3 -0.86 -0.03 -0.03 -0.04 2.98 2.02 1a7dA1 TYR 114 HD2 0.05 -0.06 -0.24 -0.04 7.15 6.85 1a7dA1 TYR 114 HE2 0.27 -0.08 -0.04 -0.04 6.85 6.95 1a7dA1 LYS 115 H 0.03 0.47 -0.32 -0.55 8.42 8.05 1a7dA1 LYS 115 HA 0.29 -0.02 0.45 -0.75 4.32 4.29 1a7dA1 LYS 115 HB2 -0.03 0.17 0.17 -0.04 1.87 2.14 1a7dA1 LYS 115 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 1a7dA1 LYS 115 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1a7dA1 LYS 115 HG3 -0.18 -0.01 0.11 -0.04 1.46 1.33 1a7dA1 LYS 115 HD2 -0.42 0.06 0.08 -0.04 1.69 1.37 1a7dA1 LYS 115 HD3 -0.19 -0.06 0.02 -0.04 1.68 1.40 1a7dA1 LYS 115 HE2 -0.33 0.02 0.06 -0.04 2.99 2.70 1a7dA1 LYS 115 HE3 -1.98 -0.01 0.03 -0.04 2.99 0.99 1a7dA1 GLY 116 H 0.22 0.13 0.25 -0.55 8.43 8.49 1a7dA1 GLY 116 HA2 0.09 -0.03 0.35 -0.51 4.01 3.91 1a7dA1 GLY 116 HA3 0.05 0.08 0.33 -0.51 4.01 3.95 1a7dA1 LYS 117 H 0.24 0.57 -0.26 -0.55 8.42 8.42 1a7dA1 LYS 117 HA 0.11 0.20 0.84 -0.75 4.32 4.72 1a7dA1 LYS 117 HB2 0.03 -0.00 0.02 -0.04 1.87 1.88 1a7dA1 LYS 117 HB3 0.21 -0.07 0.11 -0.04 1.79 2.00 1a7dA1 LYS 117 HG2 0.17 0.19 -0.30 -0.04 1.46 1.48 1a7dA1 LYS 117 HG3 0.32 -0.03 0.02 -0.04 1.46 1.74 1a7dA1 LYS 117 HD2 0.15 -0.08 -0.01 -0.04 1.69 1.71 1a7dA1 LYS 117 HD3 0.11 0.05 -0.30 -0.04 1.68 1.50 1a7dA1 LYS 117 HE2 0.11 0.17 -0.03 -0.04 2.99 3.19 1a7dA1 LYS 117 HE3 0.13 -0.06 0.01 -0.04 2.99 3.03 1a7dA1 LEU 118 H 0.14 0.03 -0.08 -0.55 8.37 7.92 1a7dA1 LEU 118 HA -0.16 0.29 0.62 -0.75 4.35 4.34 1a7dA1 LEU 118 HB2 -1.17 -0.04 0.06 -0.04 1.64 0.44 1a7dA1 LEU 118 HB3 -0.56 -0.01 0.01 -0.04 1.64 1.03 1a7dA1 LEU 118 HG -0.49 0.12 -0.06 -0.04 1.64 1.16 1a7dA1 LEU 118 HD13 -1.17 -0.03 -0.05 -0.04 0.93 -0.36 1a7dA1 LEU 118 HD23 -0.48 0.04 -0.30 -0.04 0.89 0.11