============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 6 0.900 34.810 55.513 24.694 -99.200 -91.000 HIS 7 0.900 34.705 52.221 33.320 -99.200 -91.000 HIS 8 0.900 30.240 50.564 26.291 -99.200 -91.000 HIS 9 0.900 29.493 50.932 34.581 -99.200 -91.000 HIS 10 0.900 24.978 50.725 28.174 -99.200 -91.000 HIS 11 0.900 19.073 45.417 32.534 -99.200 -91.000 PHE 24 1.000 12.940 58.022 47.184 -99.200 -91.000 TYR 34 0.840 21.468 50.807 47.952 -99.200 -91.000 PHE 40 1.000 22.703 64.016 47.965 -99.200 -91.000 PHE 54 1.000 26.507 68.537 37.831 -99.200 -91.000 PHE 57 1.000 28.860 61.277 45.583 -99.200 -91.000 PHE 76 1.000 21.833 70.125 37.353 -99.200 -91.000 HIS 83 0.900 16.881 51.709 36.330 -99.200 -91.000 HIS 85 0.900 11.560 53.471 40.250 -99.200 -91.000 TYR 99 0.840 21.652 62.981 25.498 -99.200 -91.000 PHE 103 1.000 13.677 56.324 31.104 -99.200 -91.000 TYR 105 0.840 7.699 55.689 32.842 -99.200 -91.000 PHE 111 1.000 2.789 71.016 31.713 -99.200 -91.000 PHE 122 1.000 14.771 76.351 38.919 -99.200 -91.000 PHE 142 1.000 19.036 75.946 42.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vk9A1 GLY -10 HA2 -0.02 -0.11 0.22 -0.51 4.01 3.60 1vk9A1 GLY -10 HA3 -0.03 0.04 0.12 -0.51 4.01 3.63 1vk9A1 SER -9 H -0.03 0.07 0.11 -0.55 8.46 8.07 1vk9A1 SER -9 HA -0.02 0.10 0.67 -0.75 4.49 4.48 1vk9A1 SER -9 HB2 -0.02 0.06 0.13 -0.04 3.95 4.08 1vk9A1 SER -9 HB3 -0.04 0.03 0.18 -0.04 3.93 4.05 1vk9A1 ASP -8 H -0.02 0.17 0.20 -0.55 8.40 8.20 1vk9A1 ASP -8 HA -0.01 0.21 0.54 -0.75 4.63 4.62 1vk9A1 ASP -8 HB2 0.01 -0.06 0.10 -0.04 2.71 2.72 1vk9A1 ASP -8 HB3 0.04 0.02 0.11 -0.04 2.70 2.83 1vk9A1 LYS -7 H -0.08 -0.05 -0.37 -0.55 8.42 7.36 1vk9A1 LYS -7 HA -0.11 0.21 0.73 -0.75 4.32 4.39 1vk9A1 LYS -7 HB2 -0.05 -0.07 0.04 -0.04 1.87 1.75 1vk9A1 LYS -7 HB3 -0.05 0.01 0.02 -0.04 1.79 1.73 1vk9A1 LYS -7 HG2 -0.00 0.03 0.04 -0.04 1.46 1.48 1vk9A1 LYS -7 HG3 -0.01 -0.00 -0.08 -0.04 1.46 1.33 1vk9A1 LYS -7 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 1vk9A1 LYS -7 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1vk9A1 LYS -7 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1vk9A1 LYS -7 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1vk9A1 ILE -6 H -0.20 0.36 -0.35 -0.55 8.25 7.50 1vk9A1 ILE -6 HA -0.13 0.12 0.81 -0.75 4.18 4.23 1vk9A1 ILE -6 HB -0.06 0.03 0.16 -0.04 1.89 1.98 1vk9A1 ILE -6 HG12 -0.02 0.07 -0.08 -0.04 1.49 1.41 1vk9A1 ILE -6 HG13 -0.05 -0.13 -0.27 -0.04 1.21 0.71 1vk9A1 ILE -6 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.81 1vk9A1 ILE -6 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1vk9A1 HIS -5 H -0.03 0.21 0.08 -0.55 8.41 8.12 1vk9A1 HIS -5 HA -0.03 0.19 0.91 -0.75 4.63 4.95 1vk9A1 HIS -5 HB2 0.03 -0.06 0.06 -0.04 3.26 3.26 1vk9A1 HIS -5 HB3 -0.15 0.10 -0.02 -0.04 3.20 3.09 1vk9A1 HIS -5 HD2 0.08 -0.04 -0.05 -0.04 6.97 6.91 1vk9A1 HIS -5 HE1 0.01 0.04 -0.04 -0.04 7.75 7.71 1vk9A1 HIS -4 H 0.08 0.16 0.08 -0.55 8.41 8.19 1vk9A1 HIS -4 HA -0.08 0.05 0.72 -0.75 4.63 4.57 1vk9A1 HIS -4 HB2 0.00 0.05 0.09 -0.04 3.26 3.37 1vk9A1 HIS -4 HB3 -0.31 -0.01 -0.04 -0.04 3.20 2.80 1vk9A1 HIS -4 HD2 -0.01 -0.05 -0.31 -0.04 6.97 6.55 1vk9A1 HIS -4 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 1vk9A1 HIS -3 H -0.14 0.15 0.09 -0.55 8.41 7.98 1vk9A1 HIS -3 HA -0.26 0.23 0.81 -0.75 4.63 4.66 1vk9A1 HIS -3 HB2 -0.08 -0.07 0.19 -0.04 3.26 3.27 1vk9A1 HIS -3 HB3 -0.01 0.00 0.02 -0.04 3.20 3.17 1vk9A1 HIS -3 HD2 0.03 0.03 -0.05 -0.04 6.97 6.94 1vk9A1 HIS -3 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.72 1vk9A1 HIS -2 H -0.29 0.37 -0.03 -0.55 8.41 7.92 1vk9A1 HIS -2 HA -0.06 0.06 0.89 -0.75 4.63 4.76 1vk9A1 HIS -2 HB2 -0.04 0.15 0.17 -0.04 3.26 3.50 1vk9A1 HIS -2 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.25 1vk9A1 HIS -2 HD2 0.04 0.14 -0.08 -0.04 6.97 7.02 1vk9A1 HIS -2 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.66 1vk9A1 HIS -1 H 0.10 0.02 0.11 -0.55 8.41 8.08 1vk9A1 HIS -1 HA 0.14 0.40 1.14 -0.75 4.63 5.56 1vk9A1 HIS -1 HB2 0.05 -0.08 -0.01 -0.04 3.26 3.19 1vk9A1 HIS -1 HB3 0.05 0.03 0.10 -0.04 3.20 3.34 1vk9A1 HIS -1 HD2 0.09 -0.04 -0.10 -0.04 6.97 6.87 1vk9A1 HIS -1 HE1 0.10 0.09 0.00 -0.04 7.75 7.91 1vk9A1 HIS 0 H 0.22 -0.01 0.15 -0.55 8.41 8.22 1vk9A1 HIS 0 HA 0.10 0.23 0.83 -0.75 4.63 5.04 1vk9A1 HIS 0 HB2 0.08 -0.04 -0.05 -0.04 3.26 3.21 1vk9A1 HIS 0 HB3 0.04 -0.04 -0.04 -0.04 3.20 3.12 1vk9A1 HIS 0 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.88 1vk9A1 HIS 0 HE1 0.01 0.01 0.04 -0.04 7.75 7.76 1vk9A1 VAL 1 H -0.09 0.20 0.05 -0.55 8.24 7.85 1vk9A1 VAL 1 HA 0.00 0.18 0.80 -0.75 4.13 4.37 1vk9A1 VAL 1 HB 0.01 0.10 -0.21 -0.04 2.12 1.99 1vk9A1 VAL 1 HG13 -0.44 -0.01 -0.20 -0.04 0.97 0.28 1vk9A1 VAL 1 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.79 1vk9A1 GLU 2 H -0.04 0.19 0.05 -0.55 8.60 8.26 1vk9A1 GLU 2 HA -0.10 0.13 0.66 -0.75 4.29 4.23 1vk9A1 GLU 2 HB2 -0.02 0.10 0.14 -0.04 2.09 2.28 1vk9A1 GLU 2 HB3 -0.02 -0.15 0.05 -0.04 1.99 1.83 1vk9A1 LYS 3 H -0.11 0.22 0.18 -0.55 8.42 8.17 1vk9A1 LYS 3 HA -0.14 0.11 0.21 -0.75 4.32 3.74 1vk9A1 LYS 3 HB2 -0.10 0.02 0.16 -0.04 1.87 1.91 1vk9A1 LYS 3 HB3 -0.08 0.02 -0.00 -0.04 1.79 1.69 1vk9A1 ASN 4 H -0.05 0.08 -0.33 -0.55 8.53 7.68 1vk9A1 ASN 4 HA -0.05 0.18 0.69 -0.75 4.76 4.83 1vk9A1 ASN 4 HB2 -0.02 0.05 0.07 -0.04 2.88 2.95 1vk9A1 ASN 4 HB3 -0.03 0.03 0.01 -0.04 2.79 2.76 1vk9A1 ASN 4 HD21 0.00 0.04 -0.06 -0.04 7.03 6.97 1vk9A1 ASN 4 HD22 -0.00 0.03 -0.05 -0.04 7.74 7.68 1vk9A1 LEU 5 H -0.02 0.31 -0.23 -0.55 8.37 7.88 1vk9A1 LEU 5 HA 0.11 0.13 0.55 -0.75 4.35 4.39 1vk9A1 LEU 5 HB2 0.03 0.03 0.10 -0.04 1.64 1.75 1vk9A1 LEU 5 HB3 0.11 0.06 -0.14 -0.04 1.64 1.62 1vk9A1 LEU 5 HG 0.32 -0.05 -0.07 -0.04 1.64 1.80 1vk9A1 LEU 5 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 1vk9A1 LEU 5 HD23 0.05 0.05 -0.14 -0.04 0.89 0.80 1vk9A1 LEU 6 H -0.07 0.34 -0.13 -0.55 8.37 7.96 1vk9A1 LEU 6 HA -0.11 0.07 0.37 -0.75 4.35 3.93 1vk9A1 LEU 6 HB2 -0.17 0.03 -0.05 -0.04 1.64 1.42 1vk9A1 LEU 6 HB3 -0.16 0.07 0.01 -0.04 1.64 1.52 1vk9A1 LEU 6 HG -0.23 0.01 -0.27 -0.04 1.64 1.10 1vk9A1 LEU 6 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.63 1vk9A1 LEU 6 HD23 -0.28 0.01 -0.13 -0.04 0.89 0.46 1vk9A1 ARG 7 H -0.10 0.37 -0.28 -0.55 8.46 7.90 1vk9A1 ARG 7 HA -0.10 0.04 0.31 -0.75 4.34 3.83 1vk9A1 ARG 7 HB2 -0.07 0.19 0.24 -0.04 1.90 2.22 1vk9A1 ARG 7 HB3 -0.06 0.09 0.01 -0.04 1.80 1.80 1vk9A1 ARG 7 HG2 -0.05 -0.02 0.00 -0.04 1.67 1.56 1vk9A1 ARG 7 HG3 -0.06 0.01 0.03 -0.04 1.67 1.60 1vk9A1 ARG 7 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1vk9A1 ARG 7 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 1vk9A1 SER 8 H -0.09 0.35 -0.46 -0.55 8.46 7.71 1vk9A1 SER 8 HA -0.09 0.02 0.40 -0.75 4.49 4.08 1vk9A1 SER 8 HB2 -0.06 0.05 0.17 -0.04 3.95 4.07 1vk9A1 SER 8 HB3 -0.08 -0.04 -0.06 -0.04 3.93 3.72 1vk9A1 ALA 9 H -0.38 0.64 -0.17 -0.55 8.40 7.95 1vk9A1 ALA 9 HA -0.65 -0.00 0.38 -0.75 4.34 3.31 1vk9A1 ALA 9 HB3 -0.43 0.01 -0.01 -0.04 1.41 0.94 1vk9A1 LEU 10 H -0.15 0.56 -0.28 -0.55 8.37 7.95 1vk9A1 LEU 10 HA -0.00 0.01 0.33 -0.75 4.35 3.93 1vk9A1 LEU 10 HB2 -0.09 0.14 0.08 -0.04 1.64 1.73 1vk9A1 LEU 10 HB3 -0.04 -0.03 -0.07 -0.04 1.64 1.46 1vk9A1 LEU 10 HG -0.18 0.11 -0.08 -0.04 1.64 1.45 1vk9A1 LEU 10 HD13 -0.21 -0.02 -0.16 -0.04 0.93 0.49 1vk9A1 LEU 10 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.53 1vk9A1 LYS 11 H -0.06 0.45 -0.15 -0.55 8.42 8.10 1vk9A1 LYS 11 HA 0.00 0.00 0.43 -0.75 4.32 4.00 1vk9A1 LYS 11 HB2 -0.05 0.16 0.15 -0.04 1.87 2.09 1vk9A1 LYS 11 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 1vk9A1 LYS 11 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1vk9A1 LYS 11 HG3 -0.03 0.06 0.02 -0.04 1.46 1.47 1vk9A1 LYS 11 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 1vk9A1 LYS 11 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1vk9A1 LYS 11 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1vk9A1 LYS 11 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1vk9A1 ILE 12 H -0.05 0.33 -0.42 -0.55 8.25 7.56 1vk9A1 ILE 12 HA 0.01 0.05 0.51 -0.75 4.18 4.00 1vk9A1 ILE 12 HB -0.04 0.10 0.13 -0.04 1.89 2.05 1vk9A1 ILE 12 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.44 1vk9A1 ILE 12 HG13 -0.02 0.06 -0.02 -0.04 1.21 1.19 1vk9A1 ILE 12 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 1vk9A1 ILE 12 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.86 1vk9A1 PHE 13 H 0.16 0.68 0.06 -0.55 8.34 8.69 1vk9A1 PHE 13 HA 0.01 -0.03 0.36 -0.75 4.62 4.21 1vk9A1 PHE 13 HB2 -0.00 0.07 0.06 -0.04 3.15 3.24 1vk9A1 PHE 13 HB3 0.01 0.07 0.06 -0.04 3.06 3.16 1vk9A1 PHE 13 HD2 0.04 -0.00 -0.22 -0.04 7.28 7.06 1vk9A1 PHE 13 HE2 0.05 -0.04 -0.37 -0.04 7.38 6.98 1vk9A1 PHE 13 HZ 0.04 -0.05 -0.39 -0.04 7.32 6.89 1vk9A1 GLU 14 H 0.14 0.64 -0.26 -0.55 8.60 8.57 1vk9A1 GLU 14 HA 0.07 0.04 0.43 -0.75 4.29 4.07 1vk9A1 GLU 14 HB2 0.06 0.09 0.11 -0.04 2.09 2.30 1vk9A1 GLU 14 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 1vk9A1 GLU 14 HG2 0.13 -0.03 -0.02 -0.04 2.34 2.38 1vk9A1 GLU 14 HG3 0.17 0.02 -0.03 -0.04 2.34 2.46 1vk9A1 LYS 15 H 0.02 0.46 -0.09 -0.55 8.42 8.26 1vk9A1 LYS 15 HA -0.01 -0.01 0.36 -0.75 4.32 3.91 1vk9A1 LYS 15 HB2 0.00 0.13 0.21 -0.04 1.87 2.17 1vk9A1 LYS 15 HB3 -0.00 0.03 0.11 -0.04 1.79 1.89 1vk9A1 LYS 15 HG2 -0.01 -0.01 0.13 -0.04 1.46 1.53 1vk9A1 LYS 15 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.44 1vk9A1 LYS 15 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 1vk9A1 LYS 15 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 1vk9A1 LYS 15 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1vk9A1 LYS 15 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1vk9A1 LYS 16 H -0.06 0.28 -0.62 -0.55 8.42 7.47 1vk9A1 LYS 16 HA -0.05 0.17 0.84 -0.75 4.32 4.52 1vk9A1 LYS 16 HB2 -0.07 0.11 -0.01 -0.04 1.87 1.86 1vk9A1 LYS 16 HB3 -0.07 -0.07 0.07 -0.04 1.79 1.69 1vk9A1 LYS 16 HG2 -0.03 -0.00 -0.08 -0.04 1.46 1.31 1vk9A1 LYS 16 HG3 -0.02 -0.01 -0.20 -0.04 1.46 1.19 1vk9A1 LYS 16 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 1vk9A1 LYS 16 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 1vk9A1 LYS 16 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1vk9A1 LYS 16 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1vk9A1 ASP 17 H -0.09 0.34 -0.16 -0.55 8.40 7.95 1vk9A1 ASP 17 HA -0.15 0.07 0.37 -0.75 4.63 4.16 1vk9A1 ASP 17 HB2 -0.06 -0.03 -0.02 -0.04 2.71 2.56 1vk9A1 ASP 17 HB3 -0.07 -0.01 0.23 -0.04 2.70 2.80 1vk9A1 LEU 18 H -0.53 0.35 -0.04 -0.55 8.37 7.60 1vk9A1 LEU 18 HA -0.23 0.11 0.60 -0.75 4.35 4.07 1vk9A1 LEU 18 HB2 -1.01 -0.04 0.04 -0.04 1.64 0.60 1vk9A1 LEU 18 HB3 -0.28 -0.03 0.07 -0.04 1.64 1.36 1vk9A1 LEU 18 HG -0.18 0.03 -0.12 -0.04 1.64 1.33 1vk9A1 LEU 18 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.89 1vk9A1 LEU 18 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 1vk9A1 SER 19 H -0.09 0.62 0.56 -0.55 8.46 9.00 1vk9A1 SER 19 HA 0.06 0.19 1.03 -0.75 4.49 5.01 1vk9A1 SER 19 HB2 0.06 -0.12 0.15 -0.04 3.95 4.00 1vk9A1 SER 19 HB3 -0.00 0.09 -0.00 -0.04 3.93 3.98 1vk9A1 LEU 20 H 0.13 0.36 0.29 -0.55 8.37 8.61 1vk9A1 LEU 20 HA 0.34 0.32 0.70 -0.75 4.35 4.95 1vk9A1 LEU 20 HB2 0.17 0.03 -0.13 -0.04 1.64 1.66 1vk9A1 LEU 20 HB3 0.28 -0.12 -0.04 -0.04 1.64 1.72 1vk9A1 LEU 20 HG 0.29 -0.00 -0.29 -0.04 1.64 1.60 1vk9A1 LEU 20 HD13 0.10 0.05 0.00 -0.04 0.93 1.04 1vk9A1 LEU 20 HD23 0.06 -0.02 -0.29 -0.04 0.89 0.60 1vk9A1 LEU 21 H 0.26 0.61 0.32 -0.55 8.37 9.01 1vk9A1 LEU 21 HA 0.28 0.32 0.88 -0.75 4.35 5.07 1vk9A1 LEU 21 HB2 0.36 0.04 -0.03 -0.04 1.64 1.97 1vk9A1 LEU 21 HB3 0.35 -0.06 0.06 -0.04 1.64 1.94 1vk9A1 LEU 21 HG 0.21 -0.04 -0.37 -0.04 1.64 1.41 1vk9A1 LEU 21 HD13 0.20 0.05 0.06 -0.04 0.93 1.19 1vk9A1 LEU 21 HD23 0.14 -0.04 -0.06 -0.04 0.89 0.89 1vk9A1 ALA 22 H 0.28 0.48 0.35 -0.55 8.40 8.97 1vk9A1 ALA 22 HA 0.12 0.37 1.01 -0.75 4.34 5.09 1vk9A1 ALA 22 HB3 0.06 0.01 0.06 -0.04 1.41 1.49 1vk9A1 TYR 23 H 0.14 0.79 0.36 -0.55 8.29 9.03 1vk9A1 TYR 23 HA 0.01 0.17 1.07 -0.75 4.56 5.06 1vk9A1 TYR 23 HB2 0.05 0.00 -0.23 -0.04 3.06 2.84 1vk9A1 TYR 23 HB3 0.02 0.02 0.02 -0.04 2.98 2.99 1vk9A1 TYR 23 HD2 0.01 0.01 -0.27 -0.04 7.15 6.86 1vk9A1 TYR 23 HE2 0.00 0.00 -0.16 -0.04 6.85 6.66 1vk9A1 SER 24 H -0.52 0.66 0.34 -0.55 8.46 8.39 1vk9A1 SER 24 HA -0.14 0.30 1.09 -0.75 4.49 4.98 1vk9A1 SER 24 HB2 -0.14 0.09 0.14 -0.04 3.95 4.00 1vk9A1 SER 24 HB3 -0.16 0.01 -0.12 -0.04 3.93 3.63 1vk9A1 GLY 25 H -1.52 0.10 -0.02 -0.55 8.43 6.45 1vk9A1 GLY 25 HA2 -0.20 -0.02 0.40 -0.51 4.01 3.68 1vk9A1 GLY 25 HA3 -0.20 0.21 0.60 -0.51 4.01 4.11 1vk9A1 ARG 26 H -0.38 0.18 -0.05 -0.55 8.46 7.65 1vk9A1 ARG 26 HA -0.14 0.19 0.51 -0.75 4.34 4.14 1vk9A1 ARG 26 HB2 -0.04 0.02 0.15 -0.04 1.90 1.99 1vk9A1 ARG 26 HB3 -0.09 0.02 -0.02 -0.04 1.80 1.67 1vk9A1 ARG 26 HG2 -0.12 -0.09 -0.15 -0.04 1.67 1.27 1vk9A1 ARG 26 HG3 -0.04 0.20 -0.21 -0.04 1.67 1.57 1vk9A1 ARG 26 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.16 1vk9A1 ARG 26 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1vk9A1 SER 27 H 0.06 0.17 0.11 -0.55 8.46 8.25 1vk9A1 SER 27 HA 0.20 0.11 0.74 -0.75 4.49 4.78 1vk9A1 SER 27 HB2 0.23 0.01 0.06 -0.04 3.95 4.20 1vk9A1 SER 27 HB3 0.11 -0.02 0.15 -0.04 3.93 4.14 1vk9A1 ILE 28 H 0.09 0.69 0.43 -0.55 8.25 8.91 1vk9A1 ILE 28 HA 0.09 0.24 1.09 -0.75 4.18 4.84 1vk9A1 ILE 28 HB 0.05 0.03 0.05 -0.04 1.89 1.97 1vk9A1 ILE 28 HG12 -0.05 0.03 -0.23 -0.04 1.49 1.20 1vk9A1 ILE 28 HG13 -0.09 0.01 -0.18 -0.04 1.21 0.91 1vk9A1 ILE 28 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.64 1vk9A1 ILE 28 HD13 -0.41 0.01 -0.15 -0.04 0.88 0.29 1vk9A1 PHE 29 H 0.22 0.27 0.25 -0.55 8.34 8.53 1vk9A1 PHE 29 HA 0.13 0.14 0.52 -0.75 4.62 4.66 1vk9A1 PHE 29 HB2 0.36 0.16 -0.09 -0.04 3.15 3.54 1vk9A1 PHE 29 HB3 0.15 -0.13 0.03 -0.04 3.06 3.07 1vk9A1 PHE 29 HD2 0.10 -0.01 -0.24 -0.04 7.28 7.08 1vk9A1 PHE 29 HE2 0.01 -0.04 -0.21 -0.04 7.38 7.10 1vk9A1 PHE 29 HZ -0.01 -0.07 -0.06 -0.04 7.32 7.14 1vk9A1 GLU 30 H -0.60 0.31 0.12 -0.55 8.60 7.88 1vk9A1 GLU 30 HA -0.02 0.26 0.99 -0.75 4.29 4.76 1vk9A1 GLU 30 HB2 -0.14 -0.02 0.06 -0.04 2.09 1.95 1vk9A1 GLU 30 HB3 -0.09 0.04 -0.01 -0.04 1.99 1.89 1vk9A1 GLU 30 HG2 0.04 0.06 0.02 -0.04 2.34 2.41 1vk9A1 GLU 30 HG3 0.03 -0.09 -0.34 -0.04 2.34 1.89 1vk9A1 SER 31 H -0.01 0.62 0.36 -0.55 8.46 8.89 1vk9A1 SER 31 HA -0.14 0.15 0.54 -0.75 4.49 4.29 1vk9A1 SER 31 HB2 -0.02 0.08 -0.09 -0.04 3.95 3.88 1vk9A1 SER 31 HB3 0.14 -0.02 -0.01 -0.04 3.93 4.00 1vk9A1 LYS 32 H -0.04 0.12 0.18 -0.55 8.42 8.12 1vk9A1 LYS 32 HA -0.04 0.04 0.82 -0.75 4.32 4.39 1vk9A1 LYS 32 HB2 -0.06 0.17 0.28 -0.04 1.87 2.22 1vk9A1 LYS 32 HB3 -0.08 0.06 0.04 -0.04 1.79 1.77 1vk9A1 LYS 32 HG2 -0.04 -0.10 0.00 -0.04 1.46 1.28 1vk9A1 LYS 32 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 1vk9A1 LYS 32 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.50 1vk9A1 LYS 32 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.53 1vk9A1 LYS 32 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.93 1vk9A1 LYS 32 HE3 -0.07 0.26 0.01 -0.04 2.99 3.16 1vk9A1 ASP 33 H 0.00 -0.05 0.10 -0.55 8.40 7.90 1vk9A1 ASP 33 HA 0.01 0.12 0.54 -0.75 4.63 4.54 1vk9A1 ASP 33 HB2 0.03 0.01 -0.04 -0.04 2.71 2.66 1vk9A1 ASP 33 HB3 0.03 -0.02 0.17 -0.04 2.70 2.83 1vk9A1 SER 34 H 0.03 0.09 0.17 -0.55 8.46 8.20 1vk9A1 SER 34 HA 0.03 0.26 0.87 -0.75 4.49 4.89 1vk9A1 SER 34 HB2 0.03 -0.01 0.11 -0.04 3.95 4.05 1vk9A1 SER 34 HB3 0.05 -0.03 0.01 -0.04 3.93 3.91 1vk9A1 GLY 35 H 0.04 0.17 0.16 -0.55 8.43 8.25 1vk9A1 GLY 35 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1vk9A1 GLY 35 HA3 0.06 0.02 0.42 -0.51 4.01 4.00 1vk9A1 LEU 36 H -0.04 0.13 0.16 -0.55 8.37 8.07 1vk9A1 LEU 36 HA -0.17 0.18 0.69 -0.75 4.35 4.29 1vk9A1 LEU 36 HB2 -0.34 0.06 0.05 -0.04 1.64 1.36 1vk9A1 LEU 36 HB3 -0.46 0.03 0.02 -0.04 1.64 1.19 1vk9A1 LEU 36 HG -0.17 -0.08 -0.09 -0.04 1.64 1.26 1vk9A1 LEU 36 HD13 -0.54 0.01 -0.05 -0.04 0.93 0.30 1vk9A1 LEU 36 HD23 -0.13 -0.00 -0.10 -0.04 0.89 0.61 1vk9A1 LYS 37 H -0.03 0.17 -0.11 -0.55 8.42 7.90 1vk9A1 LYS 37 HA -0.52 0.05 0.29 -0.75 4.32 3.39 1vk9A1 LYS 37 HB2 0.13 0.00 0.12 -0.04 1.87 2.07 1vk9A1 LYS 37 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 1vk9A1 PRO 38 HA 0.09 0.07 0.47 -0.51 4.44 4.55 1vk9A1 PRO 38 HB2 0.14 0.07 -0.19 -0.04 2.28 2.26 1vk9A1 PRO 38 HB3 0.13 -0.06 -0.04 -0.04 2.02 2.01 1vk9A1 PRO 38 HG2 -0.02 0.02 -0.14 -0.04 2.03 1.86 1vk9A1 PRO 38 HG3 0.04 0.17 -0.27 -0.04 2.03 1.93 1vk9A1 PRO 38 HD2 -0.05 0.06 -0.56 -0.04 3.68 3.09 1vk9A1 PRO 38 HD3 0.00 0.05 -0.17 -0.04 3.65 3.49 1vk9A1 VAL 39 H -0.16 0.19 -0.18 -0.55 8.24 7.53 1vk9A1 VAL 39 HA -0.19 0.07 0.38 -0.75 4.13 3.63 1vk9A1 VAL 39 HB -0.38 0.03 0.09 -0.04 2.12 1.83 1vk9A1 VAL 39 HG13 -0.27 0.01 -0.10 -0.04 0.97 0.57 1vk9A1 VAL 39 HG23 -0.08 -0.01 0.01 -0.04 0.95 0.84 1vk9A1 VAL 40 H -0.54 0.52 -0.20 -0.55 8.24 7.47 1vk9A1 VAL 40 HA -0.59 0.06 0.46 -0.75 4.13 3.31 1vk9A1 VAL 40 HB -0.67 0.09 0.06 -0.04 2.12 1.56 1vk9A1 VAL 40 HG13 -0.31 0.00 -0.11 -0.04 0.97 0.51 1vk9A1 VAL 40 HG23 -0.99 0.00 -0.08 -0.04 0.95 -0.17 1vk9A1 GLU 41 H -0.20 0.57 -0.02 -0.55 8.60 8.40 1vk9A1 GLU 41 HA -0.06 0.00 0.37 -0.75 4.29 3.85 1vk9A1 GLU 41 HB2 0.12 0.00 0.21 -0.04 2.09 2.39 1vk9A1 GLU 41 HB3 0.21 -0.01 0.01 -0.04 1.99 2.15 1vk9A1 GLU 41 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1vk9A1 GLU 41 HG3 -0.03 0.12 0.01 -0.04 2.34 2.39 1vk9A1 LEU 42 H -0.38 0.81 -0.12 -0.55 8.37 8.14 1vk9A1 LEU 42 HA -0.73 -0.04 0.25 -0.75 4.35 3.08 1vk9A1 LEU 42 HB2 -1.17 -0.10 -0.02 -0.04 1.64 0.31 1vk9A1 LEU 42 HB3 -0.34 0.11 0.11 -0.04 1.64 1.48 1vk9A1 LEU 42 HG -0.10 0.12 -0.32 -0.04 1.64 1.30 1vk9A1 LEU 42 HD13 -0.13 -0.03 -0.09 -0.04 0.93 0.63 1vk9A1 LEU 42 HD23 -0.10 -0.03 -0.15 -0.04 0.89 0.57 1vk9A1 PHE 43 H -0.05 0.61 -0.12 -0.55 8.34 8.24 1vk9A1 PHE 43 HA -0.02 0.10 0.42 -0.75 4.62 4.37 1vk9A1 PHE 43 HB2 -0.10 0.01 0.11 -0.04 3.15 3.13 1vk9A1 PHE 43 HB3 -0.11 0.04 0.12 -0.04 3.06 3.06 1vk9A1 PHE 43 HD2 0.14 0.02 -0.11 -0.04 7.28 7.29 1vk9A1 PHE 43 HE2 0.05 0.01 0.00 -0.04 7.38 7.40 1vk9A1 PHE 43 HZ -0.00 -0.04 -0.00 -0.04 7.32 7.23 1vk9A1 LYS 44 H -0.00 0.59 -0.18 -0.55 8.42 8.27 1vk9A1 LYS 44 HA -0.01 -0.00 0.38 -0.75 4.32 3.93 1vk9A1 LYS 44 HB2 -0.04 0.13 0.14 -0.04 1.87 2.06 1vk9A1 LYS 44 HB3 -0.03 -0.10 0.05 -0.04 1.79 1.67 1vk9A1 LYS 44 HG2 0.07 0.06 -0.01 -0.04 1.46 1.54 1vk9A1 LYS 44 HG3 -0.01 -0.11 -0.05 -0.04 1.46 1.25 1vk9A1 LYS 44 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 1vk9A1 LYS 44 HD3 0.10 0.04 -0.01 -0.04 1.68 1.76 1vk9A1 LYS 44 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 1vk9A1 LYS 44 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.00 1vk9A1 ARG 45 H -0.17 0.35 -0.49 -0.55 8.46 7.60 1vk9A1 ARG 45 HA -0.26 0.04 0.53 -0.75 4.34 3.90 1vk9A1 ARG 45 HB2 -0.23 0.11 0.04 -0.04 1.90 1.78 1vk9A1 ARG 45 HB3 -0.81 0.01 -0.05 -0.04 1.80 0.91 1vk9A1 ARG 45 HG2 -0.51 -0.03 0.05 -0.04 1.67 1.13 1vk9A1 ARG 45 HG3 -0.18 -0.04 -0.01 -0.04 1.67 1.40 1vk9A1 ARG 45 HD2 0.21 -0.03 -0.06 -0.04 3.22 3.30 1vk9A1 ARG 45 HD3 -0.11 0.03 -0.01 -0.04 3.22 3.09 1vk9A1 PHE 46 H -0.13 0.46 -0.02 -0.55 8.34 8.10 1vk9A1 PHE 46 HA -0.07 0.10 0.95 -0.75 4.62 4.84 1vk9A1 PHE 46 HB2 -0.10 0.03 -0.13 -0.04 3.15 2.91 1vk9A1 PHE 46 HB3 -0.07 0.04 -0.04 -0.04 3.06 2.95 1vk9A1 PHE 46 HD2 -0.07 0.02 -0.04 -0.04 7.28 7.15 1vk9A1 PHE 46 HE2 0.06 -0.07 -0.08 -0.04 7.38 7.25 1vk9A1 PHE 46 HZ 0.08 0.14 -0.03 -0.04 7.32 7.46 1vk9A1 ASP 47 H 0.05 0.07 0.13 -0.55 8.40 8.11 1vk9A1 ASP 47 HA -0.14 0.14 0.39 -0.75 4.63 4.27 1vk9A1 ASP 47 HB2 -0.05 -0.01 0.09 -0.04 2.71 2.70 1vk9A1 ASP 47 HB3 -0.01 -0.07 0.15 -0.04 2.70 2.73 1vk9A1 ASN 48 H 0.02 0.10 -0.02 -0.55 8.53 8.08 1vk9A1 ASN 48 HA -0.03 0.30 0.33 -0.75 4.76 4.60 1vk9A1 ASN 48 HB2 -0.03 0.05 0.11 -0.04 2.88 2.98 1vk9A1 ASN 48 HB3 -0.03 0.15 -0.16 -0.04 2.79 2.70 1vk9A1 ASN 48 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 1vk9A1 ASN 48 HD22 -0.03 0.03 -0.14 -0.04 7.74 7.56 1vk9A1 LEU 49 H -0.04 0.36 -0.14 -0.55 8.37 7.99 1vk9A1 LEU 49 HA -0.17 0.16 0.74 -0.75 4.35 4.33 1vk9A1 LEU 49 HB2 -0.04 0.15 -0.17 -0.04 1.64 1.54 1vk9A1 LEU 49 HB3 -0.09 -0.13 0.04 -0.04 1.64 1.42 1vk9A1 LEU 49 HG -0.08 0.06 -0.50 -0.04 1.64 1.09 1vk9A1 LEU 49 HD13 -0.02 0.00 -0.17 -0.04 0.93 0.70 1vk9A1 LEU 49 HD23 -0.37 -0.01 -0.14 -0.04 0.89 0.34 1vk9A1 GLU 50 H -0.08 0.06 -0.10 -0.55 8.60 7.94 1vk9A1 GLU 50 HA -0.19 0.17 0.68 -0.75 4.29 4.20 1vk9A1 GLU 50 HB2 -0.08 -0.04 0.08 -0.04 2.09 2.01 1vk9A1 GLU 50 HB3 -0.41 -0.06 0.01 -0.04 1.99 1.50 1vk9A1 GLU 50 HG2 0.04 0.15 0.09 -0.04 2.34 2.58 1vk9A1 GLU 50 HG3 -0.02 0.00 0.10 -0.04 2.34 2.39 1vk9A1 GLY 51 H -0.36 0.15 0.24 -0.55 8.43 7.92 1vk9A1 GLY 51 HA2 -0.15 -0.05 0.40 -0.51 4.01 3.70 1vk9A1 GLY 51 HA3 -0.14 0.13 0.72 -0.51 4.01 4.21 1vk9A1 SER 52 H -0.10 0.37 -0.03 -0.55 8.46 8.15 1vk9A1 SER 52 HA -0.04 0.25 1.11 -0.75 4.49 5.05 1vk9A1 SER 52 HB2 -0.11 0.20 -0.05 -0.04 3.95 3.94 1vk9A1 SER 52 HB3 -0.06 -0.06 -0.04 -0.04 3.93 3.73 1vk9A1 LEU 53 H 0.08 0.64 0.42 -0.55 8.37 8.96 1vk9A1 LEU 53 HA 0.09 0.21 0.99 -0.75 4.35 4.88 1vk9A1 LEU 53 HB2 0.15 0.10 0.03 -0.04 1.64 1.87 1vk9A1 LEU 53 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.63 1vk9A1 LEU 53 HG 0.19 0.06 0.07 -0.04 1.64 1.92 1vk9A1 LEU 53 HD13 0.06 -0.01 -0.32 -0.04 0.93 0.62 1vk9A1 LEU 53 HD23 0.07 -0.01 -0.27 -0.04 0.89 0.64 1vk9A1 VAL 54 H 0.09 0.66 0.38 -0.55 8.24 8.82 1vk9A1 VAL 54 HA 0.08 0.30 1.21 -0.75 4.13 4.97 1vk9A1 VAL 54 HB 0.04 0.01 0.15 -0.04 2.12 2.29 1vk9A1 VAL 54 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.76 1vk9A1 VAL 54 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.83 1vk9A1 ILE 55 H 0.06 0.58 0.33 -0.55 8.25 8.67 1vk9A1 ILE 55 HA -0.05 0.33 1.03 -0.75 4.18 4.73 1vk9A1 ILE 55 HB -0.30 -0.07 0.04 -0.04 1.89 1.52 1vk9A1 ILE 55 HG12 -0.02 0.04 -0.10 -0.04 1.49 1.37 1vk9A1 ILE 55 HG13 -0.02 -0.06 -0.30 -0.04 1.21 0.79 1vk9A1 ILE 55 HG23 -0.95 0.01 -0.19 -0.04 0.93 -0.23 1vk9A1 ILE 55 HD13 -0.14 0.00 -0.24 -0.04 0.88 0.46 1vk9A1 ASP 56 H -0.13 0.66 0.32 -0.55 8.40 8.70 1vk9A1 ASP 56 HA 0.12 0.22 0.93 -0.75 4.63 5.15 1vk9A1 ASP 56 HB2 0.02 0.00 -0.26 -0.04 2.71 2.43 1vk9A1 ASP 56 HB3 -0.01 0.02 0.00 -0.04 2.70 2.68 1vk9A1 LYS 57 H 0.20 0.53 0.22 -0.55 8.42 8.81 1vk9A1 LYS 57 HA 0.16 0.03 0.33 -0.75 4.32 4.08 1vk9A1 LYS 57 HB2 0.21 0.19 0.29 -0.04 1.87 2.51 1vk9A1 LYS 57 HB3 0.10 -0.03 0.19 -0.04 1.79 2.01 1vk9A1 LYS 57 HG2 0.12 -0.05 0.09 -0.04 1.46 1.58 1vk9A1 LYS 57 HG3 0.26 0.07 0.07 -0.04 1.46 1.82 1vk9A1 LYS 57 HD2 0.07 0.02 0.12 -0.04 1.69 1.86 1vk9A1 LYS 57 HD3 0.06 -0.07 0.06 -0.04 1.68 1.70 1vk9A1 LYS 57 HE2 0.04 0.05 0.01 -0.04 2.99 3.05 1vk9A1 LYS 57 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1vk9A1 VAL 59 HA -0.01 -0.18 0.29 -0.75 4.13 3.47 1vk9A1 VAL 59 HB -0.06 0.02 0.09 -0.04 2.12 2.14 1vk9A1 VAL 59 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.64 1vk9A1 VAL 59 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1vk9A1 GLY 60 H -0.00 0.01 0.11 -0.55 8.43 8.00 1vk9A1 GLY 60 HA2 -0.00 0.16 0.89 -0.51 4.01 4.54 1vk9A1 GLY 60 HA3 0.02 -0.03 0.37 -0.51 4.01 3.87 1vk9A1 LYS 61 H 0.01 0.17 0.11 -0.55 8.42 8.15 1vk9A1 LYS 61 HA -0.04 0.16 0.32 -0.75 4.32 4.00 1vk9A1 LYS 61 HB2 0.00 -0.06 0.07 -0.04 1.87 1.84 1vk9A1 LYS 61 HB3 0.00 0.04 -0.09 -0.04 1.79 1.70 1vk9A1 LYS 61 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.31 1vk9A1 LYS 61 HG3 -0.03 0.04 -0.18 -0.04 1.46 1.25 1vk9A1 LYS 61 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1vk9A1 LYS 61 HD3 -0.01 0.09 -0.18 -0.04 1.68 1.54 1vk9A1 LYS 61 HE2 -0.02 0.04 -0.07 -0.04 2.99 2.90 1vk9A1 LYS 61 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.84 1vk9A1 ALA 62 H 0.03 0.01 -0.23 -0.55 8.40 7.67 1vk9A1 ALA 62 HA 0.02 0.17 0.32 -0.75 4.34 4.10 1vk9A1 ALA 62 HB3 0.08 0.01 -0.03 -0.04 1.41 1.43 1vk9A1 ALA 63 H 0.02 -0.03 -0.20 -0.55 8.40 7.65 1vk9A1 ALA 63 HA 0.10 0.05 0.32 -0.75 4.34 4.06 1vk9A1 ALA 63 HB3 -0.01 0.00 0.04 -0.04 1.41 1.41 1vk9A1 ALA 64 H -0.03 0.53 -0.22 -0.55 8.40 8.15 1vk9A1 ALA 64 HA -0.06 0.04 0.34 -0.75 4.34 3.90 1vk9A1 ALA 64 HB3 -0.11 0.03 0.01 -0.04 1.41 1.30 1vk9A1 SER 65 H -0.07 0.51 -0.27 -0.55 8.46 8.08 1vk9A1 SER 65 HA -0.19 0.03 0.35 -0.75 4.49 3.92 1vk9A1 SER 65 HB2 -0.24 0.13 0.16 -0.04 3.95 3.95 1vk9A1 SER 65 HB3 -0.30 0.01 0.08 -0.04 3.93 3.67 1vk9A1 PHE 66 H 0.03 0.28 -0.11 -0.55 8.34 7.99 1vk9A1 PHE 66 HA -0.16 0.03 0.41 -0.75 4.62 4.15 1vk9A1 PHE 66 HB2 -0.12 -0.02 0.12 -0.04 3.15 3.09 1vk9A1 PHE 66 HB3 -0.05 0.06 -0.07 -0.04 3.06 2.96 1vk9A1 PHE 66 HD2 -0.80 0.10 -0.07 -0.04 7.28 6.46 1vk9A1 PHE 66 HE2 -0.56 -0.02 -0.07 -0.04 7.38 6.69 1vk9A1 PHE 66 HZ -0.27 0.00 -0.02 -0.04 7.32 6.99 1vk9A1 LEU 67 H 0.09 0.59 -0.11 -0.55 8.37 8.40 1vk9A1 LEU 67 HA 0.09 0.01 0.26 -0.75 4.35 3.95 1vk9A1 LEU 67 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 1vk9A1 LEU 67 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.57 1vk9A1 LEU 67 HG 0.04 0.05 0.00 -0.04 1.64 1.69 1vk9A1 LEU 67 HD13 0.00 -0.04 -0.16 -0.04 0.93 0.69 1vk9A1 LEU 67 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1vk9A1 LEU 68 H -0.04 0.63 -0.16 -0.55 8.37 8.25 1vk9A1 LEU 68 HA -0.02 -0.00 0.32 -0.75 4.35 3.89 1vk9A1 LEU 68 HB2 -0.18 0.02 0.15 -0.04 1.64 1.59 1vk9A1 LEU 68 HB3 -0.21 -0.06 -0.05 -0.04 1.64 1.28 1vk9A1 LEU 68 HG -0.13 0.07 -0.02 -0.04 1.64 1.51 1vk9A1 LEU 68 HD13 -0.46 -0.04 -0.04 -0.04 0.93 0.35 1vk9A1 LEU 68 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 1vk9A1 LYS 69 H -0.01 0.41 -0.24 -0.55 8.42 8.03 1vk9A1 LYS 69 HA 0.01 -0.04 0.24 -0.75 4.32 3.78 1vk9A1 LYS 69 HB2 0.01 -0.14 0.06 -0.04 1.87 1.77 1vk9A1 LYS 69 HB3 0.24 0.16 0.16 -0.04 1.79 2.32 1vk9A1 LYS 69 HG2 0.27 -0.10 0.05 -0.04 1.46 1.64 1vk9A1 LYS 69 HG3 0.12 0.11 0.13 -0.04 1.46 1.78 1vk9A1 LYS 69 HD2 0.04 0.03 0.09 -0.04 1.69 1.81 1vk9A1 LYS 69 HD3 0.03 -0.01 0.05 -0.04 1.68 1.70 1vk9A1 LYS 69 HE2 0.03 -0.06 0.02 -0.04 2.99 2.93 1vk9A1 LYS 69 HE3 0.05 -0.07 0.01 -0.04 2.99 2.95 1vk9A1 LYS 71 HA 0.04 0.08 0.22 -0.75 4.32 3.92 1vk9A1 LYS 71 HB2 0.01 -0.18 0.31 -0.04 1.87 1.97 1vk9A1 LYS 71 HB3 0.04 -0.10 0.15 -0.04 1.79 1.84 1vk9A1 LYS 71 HG2 0.04 0.13 -0.08 -0.04 1.46 1.51 1vk9A1 LYS 71 HG3 0.02 0.24 -0.18 -0.04 1.46 1.50 1vk9A1 LYS 71 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1vk9A1 LYS 71 HD3 0.02 -0.09 0.09 -0.04 1.68 1.65 1vk9A1 LYS 71 HE2 0.05 -0.12 0.05 -0.04 2.99 2.93 1vk9A1 LYS 71 HE3 0.06 0.09 0.03 -0.04 2.99 3.12 1vk9A1 PRO 72 HA -0.01 0.23 0.56 -0.51 4.44 4.70 1vk9A1 PRO 72 HB2 0.05 -0.06 -0.05 -0.04 2.28 2.18 1vk9A1 PRO 72 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 1vk9A1 PRO 72 HG2 0.04 -0.03 -0.16 -0.04 2.03 1.84 1vk9A1 PRO 72 HG3 0.03 -0.07 -0.04 -0.04 2.03 1.91 1vk9A1 PRO 72 HD2 0.04 0.14 0.16 -0.04 3.68 3.98 1vk9A1 PRO 72 HD3 0.03 0.28 0.17 -0.04 3.65 4.08 1vk9A1 ASP 73 H 0.01 0.50 0.35 -0.55 8.40 8.72 1vk9A1 ASP 73 HA 0.10 0.14 0.40 -0.75 4.63 4.52 1vk9A1 ASP 73 HB2 0.07 0.02 0.04 -0.04 2.71 2.79 1vk9A1 ASP 73 HB3 0.10 0.01 -0.11 -0.04 2.70 2.65 1vk9A1 HIS 74 H 0.15 0.19 0.08 -0.55 8.41 8.29 1vk9A1 HIS 74 HA 0.13 0.49 0.69 -0.75 4.63 5.19 1vk9A1 HIS 74 HB2 0.09 0.00 -0.44 -0.04 3.26 2.87 1vk9A1 HIS 74 HB3 0.06 -0.15 -0.11 -0.04 3.20 2.95 1vk9A1 HIS 74 HD2 0.09 -0.10 -0.48 -0.04 6.97 6.44 1vk9A1 HIS 74 HE1 0.04 0.07 -0.37 -0.04 7.75 7.44 1vk9A1 ILE 75 H -0.25 0.61 0.30 -0.55 8.25 8.36 1vk9A1 ILE 75 HA 0.05 0.24 0.98 -0.75 4.18 4.70 1vk9A1 ILE 75 HB 0.01 0.01 0.09 -0.04 1.89 1.96 1vk9A1 ILE 75 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.36 1vk9A1 ILE 75 HG13 0.03 -0.02 -0.39 -0.04 1.21 0.79 1vk9A1 ILE 75 HG23 -0.00 -0.03 -0.22 -0.04 0.93 0.65 1vk9A1 ILE 75 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.69 1vk9A1 HIS 76 H 0.15 0.63 0.28 -0.55 8.41 8.93 1vk9A1 HIS 76 HA 0.10 0.22 1.00 -0.75 4.63 5.19 1vk9A1 HIS 76 HB2 0.18 -0.05 -0.06 -0.04 3.26 3.29 1vk9A1 HIS 76 HB3 -0.01 -0.05 0.10 -0.04 3.20 3.20 1vk9A1 HIS 76 HD2 -0.14 -0.06 -0.24 -0.04 6.97 6.48 1vk9A1 HIS 76 HE1 0.01 0.03 -0.30 -0.04 7.75 7.44 1vk9A1 ALA 77 H -0.15 0.73 0.27 -0.55 8.40 8.70 1vk9A1 ALA 77 HA -0.13 0.25 0.85 -0.75 4.34 4.56 1vk9A1 ALA 77 HB3 -0.02 0.05 -0.17 -0.04 1.41 1.23 1vk9A1 LYS 78 H -0.11 0.60 0.31 -0.55 8.42 8.67 1vk9A1 LYS 78 HA -0.09 -0.03 0.57 -0.75 4.32 4.01 1vk9A1 LYS 78 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1vk9A1 LYS 78 HB3 0.05 0.14 0.24 -0.04 1.79 2.18 1vk9A1 LYS 78 HG2 0.05 0.02 -0.12 -0.04 1.46 1.37 1vk9A1 LYS 78 HG3 0.06 -0.06 0.07 -0.04 1.46 1.49 1vk9A1 LYS 78 HD2 0.15 -0.02 -0.01 -0.04 1.69 1.77 1vk9A1 LYS 78 HD3 0.14 0.02 0.01 -0.04 1.68 1.81 1vk9A1 LYS 78 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 1vk9A1 LYS 78 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.97 1vk9A1 VAL 79 H -0.00 0.49 0.13 -0.55 8.24 8.31 1vk9A1 VAL 79 HA 0.03 0.19 0.82 -0.75 4.13 4.41 1vk9A1 VAL 79 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1vk9A1 VAL 79 HG13 -0.01 -0.03 -0.25 -0.04 0.97 0.64 1vk9A1 VAL 79 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.80 1vk9A1 ILE 80 H -0.05 0.57 0.27 -0.55 8.25 8.49 1vk9A1 ILE 80 HA -0.07 0.34 0.97 -0.75 4.18 4.67 1vk9A1 ILE 80 HB -0.06 -0.02 -0.11 -0.04 1.89 1.66 1vk9A1 ILE 80 HG12 -0.20 0.05 -0.09 -0.04 1.49 1.22 1vk9A1 ILE 80 HG13 -0.14 0.11 0.10 -0.04 1.21 1.25 1vk9A1 ILE 80 HG23 -0.47 0.02 -0.08 -0.04 0.93 0.36 1vk9A1 ILE 80 HD13 -0.25 0.00 -0.20 -0.04 0.88 0.39 1vk9A1 SER 81 H -0.06 0.58 0.30 -0.55 8.46 8.73 1vk9A1 SER 81 HA -0.06 0.26 0.78 -0.75 4.49 4.72 1vk9A1 SER 81 HB2 0.03 0.02 -0.02 -0.04 3.95 3.94 1vk9A1 SER 81 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 1vk9A1 LYS 82 H -0.03 0.53 0.22 -0.55 8.42 8.58 1vk9A1 LYS 82 HA -0.07 0.03 0.36 -0.75 4.32 3.88 1vk9A1 LYS 82 HB2 -0.02 0.00 0.12 -0.04 1.87 1.93 1vk9A1 LYS 82 HB3 0.02 0.14 0.17 -0.04 1.79 2.08 1vk9A1 LYS 82 HG2 0.00 0.00 -0.09 -0.04 1.46 1.34 1vk9A1 LYS 82 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 1vk9A1 LYS 82 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1vk9A1 LYS 82 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1vk9A1 LYS 82 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1vk9A1 LYS 82 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1vk9A1 PRO 83 HA -0.00 0.14 0.52 -0.51 4.44 4.58 1vk9A1 PRO 83 HB2 0.01 -0.19 0.06 -0.04 2.28 2.12 1vk9A1 PRO 83 HB3 0.01 0.16 0.10 -0.04 2.02 2.25 1vk9A1 PRO 83 HG2 0.07 -0.04 0.14 -0.04 2.03 2.16 1vk9A1 PRO 83 HG3 0.05 0.11 0.12 -0.04 2.03 2.27 1vk9A1 PRO 83 HD2 0.04 -0.14 0.01 -0.04 3.68 3.54 1vk9A1 PRO 83 HD3 0.06 0.42 0.27 -0.04 3.65 4.35 1vk9A1 ALA 84 H -0.05 0.07 -0.32 -0.55 8.40 7.56 1vk9A1 ALA 84 HA -0.09 0.03 0.24 -0.75 4.34 3.77 1vk9A1 ALA 84 HB3 -0.11 -0.04 -0.23 -0.04 1.41 0.98 1vk9A1 LEU 85 H -0.14 0.47 -0.12 -0.55 8.37 8.04 1vk9A1 LEU 85 HA -0.43 0.05 0.23 -0.75 4.35 3.45 1vk9A1 LEU 85 HB2 -0.20 -0.04 -0.04 -0.04 1.64 1.32 1vk9A1 LEU 85 HB3 -0.09 0.04 0.07 -0.04 1.64 1.63 1vk9A1 LEU 85 HG 0.33 0.03 -0.05 -0.04 1.64 1.92 1vk9A1 LEU 85 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.57 1vk9A1 LEU 85 HD23 0.09 0.00 -0.24 -0.04 0.89 0.70 1vk9A1 LYS 86 H -0.04 0.43 -0.28 -0.55 8.42 7.97 1vk9A1 LYS 86 HA 0.03 -0.03 0.30 -0.75 4.32 3.87 1vk9A1 LYS 86 HB2 -0.00 0.12 0.19 -0.04 1.87 2.14 1vk9A1 LYS 86 HB3 0.01 -0.00 -0.05 -0.04 1.79 1.71 1vk9A1 LYS 86 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 1vk9A1 LYS 86 HG3 0.03 -0.03 0.04 -0.04 1.46 1.45 1vk9A1 LYS 86 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1vk9A1 LYS 86 HD3 0.00 0.19 -0.07 -0.04 1.68 1.76 1vk9A1 LYS 86 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1vk9A1 LYS 86 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.85 1vk9A1 LEU 87 H -0.04 0.36 -0.32 -0.55 8.37 7.83 1vk9A1 LEU 87 HA 0.09 -0.00 0.23 -0.75 4.35 3.91 1vk9A1 LEU 87 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1vk9A1 LEU 87 HB3 -0.08 0.12 0.14 -0.04 1.64 1.78 1vk9A1 LEU 87 HG -0.10 -0.01 0.05 -0.04 1.64 1.54 1vk9A1 LEU 87 HD13 0.08 -0.01 0.05 -0.04 0.93 1.01 1vk9A1 LEU 87 HD23 -0.11 -0.04 -0.05 -0.04 0.89 0.64 1vk9A1 ASN 89 HA 0.21 -0.07 0.37 -0.75 4.76 4.51 1vk9A1 ASN 89 HB2 0.11 0.11 0.06 -0.04 2.88 3.12 1vk9A1 ASN 89 HB3 0.11 -0.09 -0.01 -0.04 2.79 2.75 1vk9A1 ASN 89 HD21 0.30 -0.10 -0.03 -0.04 7.03 7.16 1vk9A1 ASN 89 HD22 0.15 -0.03 -0.07 -0.04 7.74 7.74 1vk9A1 GLU 90 H 0.09 0.53 -0.84 -0.55 8.60 7.83 1vk9A1 GLU 90 HA -0.02 -0.06 0.42 -0.75 4.29 3.88 1vk9A1 GLU 90 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 1vk9A1 GLU 90 HB3 0.16 0.20 0.20 -0.04 1.99 2.51 1vk9A1 GLU 90 HG2 -0.40 -0.01 -0.07 -0.04 2.34 1.82 1vk9A1 GLU 90 HG3 -0.11 -0.08 0.08 -0.04 2.34 2.19 1vk9A1 TYR 91 H 0.22 0.34 0.07 -0.55 8.29 8.37 1vk9A1 TYR 91 HA 0.02 0.13 0.59 -0.75 4.56 4.54 1vk9A1 TYR 91 HB2 0.01 0.07 0.02 -0.04 3.06 3.11 1vk9A1 TYR 91 HB3 0.02 0.01 0.07 -0.04 2.98 3.04 1vk9A1 TYR 91 HD2 -0.00 0.20 0.05 -0.04 7.15 7.36 1vk9A1 TYR 91 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 1vk9A1 GLY 92 H 0.10 0.43 -0.40 -0.55 8.43 8.02 1vk9A1 GLY 92 HA2 0.09 0.03 0.29 -0.51 4.01 3.91 1vk9A1 GLY 92 HA3 0.06 -0.02 0.35 -0.51 4.01 3.89 1vk9A1 GLN 93 H 0.19 0.00 -0.40 -0.55 8.47 7.72 1vk9A1 GLN 93 HA 0.19 0.16 0.65 -0.75 4.36 4.60 1vk9A1 GLN 93 HB2 0.12 0.07 -0.06 -0.04 2.15 2.23 1vk9A1 GLN 93 HB3 0.13 -0.06 -0.11 -0.04 2.02 1.94 1vk9A1 GLN 93 HG2 0.05 -0.10 -0.20 -0.04 2.40 2.11 1vk9A1 GLN 93 HG3 0.17 0.05 -0.52 -0.04 2.39 2.06 1vk9A1 GLN 93 HE21 0.10 0.45 -0.29 -0.04 6.97 7.19 1vk9A1 GLN 93 HE22 0.10 0.14 -0.13 -0.04 7.69 7.76 1vk9A1 SER 94 H 0.20 0.28 0.15 -0.55 8.46 8.54 1vk9A1 SER 94 HA 0.14 0.06 0.69 -0.75 4.49 4.63 1vk9A1 SER 94 HB2 0.23 0.12 0.17 -0.04 3.95 4.43 1vk9A1 SER 94 HB3 0.24 0.35 0.27 -0.04 3.93 4.75 1vk9A1 PHE 95 H -0.18 0.28 0.25 -0.55 8.34 8.14 1vk9A1 PHE 95 HA -0.71 0.10 0.79 -0.75 4.62 4.05 1vk9A1 PHE 95 HB2 -0.09 0.05 0.11 -0.04 3.15 3.18 1vk9A1 PHE 95 HB3 -0.08 0.04 -0.40 -0.04 3.06 2.57 1vk9A1 PHE 95 HD2 0.08 0.12 -0.26 -0.04 7.28 7.18 1vk9A1 PHE 95 HE2 0.11 0.00 -0.06 -0.04 7.38 7.39 1vk9A1 PHE 95 HZ 0.08 -0.01 -0.01 -0.04 7.32 7.34 1vk9A1 SER 96 H 0.11 0.61 0.47 -0.55 8.46 9.10 1vk9A1 SER 96 HA -0.04 0.14 0.70 -0.75 4.49 4.54 1vk9A1 SER 96 HB2 0.15 0.00 0.08 -0.04 3.95 4.15 1vk9A1 SER 96 HB3 0.23 0.04 -0.07 -0.04 3.93 4.09 1vk9A1 TYR 97 H -0.21 0.25 0.17 -0.55 8.29 7.95 1vk9A1 TYR 97 HA -0.19 0.38 0.81 -0.75 4.56 4.80 1vk9A1 TYR 97 HB2 -0.00 0.04 -0.04 -0.04 3.06 3.02 1vk9A1 TYR 97 HB3 0.08 0.02 -0.22 -0.04 2.98 2.82 1vk9A1 TYR 97 HD2 0.16 -0.01 -0.50 -0.04 7.15 6.76 1vk9A1 TYR 97 HE2 0.07 0.01 -0.14 -0.04 6.85 6.75 1vk9A1 ASP 98 H 0.05 0.44 0.25 -0.55 8.40 8.59 1vk9A1 ASP 98 HA 0.04 0.10 0.92 -0.75 4.63 4.94 1vk9A1 ASP 98 HB2 0.05 0.32 0.32 -0.04 2.71 3.36 1vk9A1 ASP 98 HB3 0.06 -0.08 0.12 -0.04 2.70 2.76 1vk9A1 GLU 99 H 0.15 0.36 0.27 -0.55 8.60 8.83 1vk9A1 GLU 99 HA 0.14 0.12 0.84 -0.75 4.29 4.63 1vk9A1 GLU 99 HB2 0.06 0.01 -0.07 -0.04 2.09 2.05 1vk9A1 GLU 99 HB3 0.05 -0.01 0.10 -0.04 1.99 2.08 1vk9A1 GLU 99 HG2 0.03 0.13 -0.13 -0.04 2.34 2.33 1vk9A1 GLU 99 HG3 0.04 -0.01 0.11 -0.04 2.34 2.43 1vk9A1 LYS 100 H 0.09 0.20 0.18 -0.55 8.42 8.33 1vk9A1 LYS 100 HA -0.15 0.31 0.87 -0.75 4.32 4.59 1vk9A1 LYS 100 HB2 -0.24 0.01 -0.07 -0.04 1.87 1.53 1vk9A1 LYS 100 HB3 0.04 -0.04 0.08 -0.04 1.79 1.83 1vk9A1 LYS 100 HG2 -0.08 -0.01 -0.20 -0.04 1.46 1.13 1vk9A1 LYS 100 HG3 -0.24 0.03 -0.10 -0.04 1.46 1.11 1vk9A1 LYS 100 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1vk9A1 LYS 100 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 1vk9A1 LYS 100 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.83 1vk9A1 LYS 100 HE3 -0.04 -0.00 -0.08 -0.04 2.99 2.83 1vk9A1 ILE 101 H -0.09 0.59 0.32 -0.55 8.25 8.52 1vk9A1 ILE 101 HA -0.08 0.19 0.66 -0.75 4.18 4.20 1vk9A1 ILE 101 HB -0.13 0.01 0.05 -0.04 1.89 1.78 1vk9A1 ILE 101 HG12 -0.05 0.08 -0.32 -0.04 1.49 1.17 1vk9A1 ILE 101 HG13 -0.07 -0.19 -0.31 -0.04 1.21 0.61 1vk9A1 ILE 101 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.59 1vk9A1 ILE 101 HD13 -0.05 0.04 -0.23 -0.04 0.88 0.60 1vk9A1 PRO 102 HA -0.04 0.05 0.49 -0.51 4.44 4.42 1vk9A1 PRO 102 HB2 -0.61 0.03 0.06 -0.04 2.28 1.72 1vk9A1 PRO 102 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 1vk9A1 PRO 102 HG2 -0.19 0.06 0.08 -0.04 2.03 1.94 1vk9A1 PRO 102 HG3 -0.09 0.05 0.08 -0.04 2.03 2.03 1vk9A1 PRO 102 HD2 -0.25 0.14 0.19 -0.04 3.68 3.72 1vk9A1 PRO 102 HD3 -0.11 0.17 0.20 -0.04 3.65 3.86 1vk9A1 PHE 103 H -0.44 0.29 -0.10 -0.55 8.34 7.54 1vk9A1 PHE 103 HA -0.01 -0.05 0.41 -0.75 4.62 4.22 1vk9A1 PHE 103 HB2 0.00 0.02 0.04 -0.04 3.15 3.16 1vk9A1 PHE 103 HB3 -0.00 0.14 0.08 -0.04 3.06 3.23 1vk9A1 PHE 103 HD2 0.00 0.20 -0.38 -0.04 7.28 7.06 1vk9A1 PHE 103 HE2 0.00 -0.05 -0.10 -0.04 7.38 7.19 1vk9A1 PHE 103 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1vk9A1 VAL 104 H 0.16 -0.00 0.10 -0.55 8.24 7.95 1vk9A1 VAL 104 HA 0.06 0.09 0.34 -0.75 4.13 3.86 1vk9A1 VAL 104 HB 0.11 -0.09 0.08 -0.04 2.12 2.18 1vk9A1 VAL 104 HG13 0.08 0.04 -0.08 -0.04 0.97 0.97 1vk9A1 VAL 104 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 1vk9A1 LEU 105 H 0.07 0.11 0.16 -0.55 8.37 8.17 1vk9A1 LEU 105 HA 0.19 0.31 0.51 -0.75 4.35 4.60 1vk9A1 LEU 105 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 1vk9A1 LEU 105 HB3 0.08 -0.13 0.09 -0.04 1.64 1.64 1vk9A1 LEU 105 HG -0.00 -0.03 -0.02 -0.04 1.64 1.55 1vk9A1 LEU 105 HD13 -0.01 0.04 0.01 -0.04 0.93 0.92 1vk9A1 LEU 105 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 1vk9A1 GLY 106 H 0.09 0.74 0.61 -0.55 8.43 9.33 1vk9A1 GLY 106 HA2 0.06 0.02 0.46 -0.51 4.01 4.05 1vk9A1 GLY 106 HA3 0.05 -0.06 0.26 -0.51 4.01 3.75 1vk9A1 LYS 107 H 0.04 0.11 0.15 -0.55 8.42 8.16 1vk9A1 LYS 107 HA 0.04 0.13 0.39 -0.75 4.32 4.12 1vk9A1 ASP 108 H 0.03 -0.03 -0.18 -0.55 8.40 7.67 1vk9A1 ASP 108 HA 0.02 0.15 0.34 -0.75 4.63 4.39 1vk9A1 ASP 108 HB2 0.02 0.07 0.01 -0.04 2.71 2.77 1vk9A1 ASP 108 HB3 0.02 0.05 0.06 -0.04 2.70 2.78 1vk9A1 GLY 109 H 0.04 0.11 -0.28 -0.55 8.43 7.75 1vk9A1 GLY 109 HA2 0.03 0.05 0.28 -0.51 4.01 3.87 1vk9A1 GLY 109 HA3 0.02 0.21 0.73 -0.51 4.01 4.46 1vk9A1 LYS 110 H 0.04 -0.08 -0.23 -0.55 8.42 7.59 1vk9A1 LYS 110 HA 0.04 0.27 0.82 -0.75 4.32 4.70 1vk9A1 SER 111 H 0.08 0.13 -0.12 -0.55 8.46 8.02 1vk9A1 SER 111 HA 0.15 0.24 0.43 -0.75 4.49 4.55 1vk9A1 SER 111 HB2 0.03 0.07 0.05 -0.04 3.95 4.06 1vk9A1 SER 111 HB3 0.04 0.17 -0.30 -0.04 3.93 3.80 1vk9A1 CYS 113 HA 0.06 -0.04 0.06 -0.75 4.58 3.91 1vk9A1 CYS 113 HB2 0.10 0.25 -0.31 -0.04 2.97 2.97 1vk9A1 CYS 113 HB3 0.11 -0.05 -0.05 -0.04 2.97 2.94 1vk9A1 PRO 114 HA -0.08 0.10 0.46 -0.51 4.44 4.41 1vk9A1 PRO 114 HB2 -0.28 0.09 -0.01 -0.04 2.28 2.04 1vk9A1 PRO 114 HB3 -0.12 0.07 0.11 -0.04 2.02 2.05 1vk9A1 PRO 114 HG2 -0.07 -0.01 0.09 -0.04 2.03 2.00 1vk9A1 PRO 114 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 1vk9A1 PRO 114 HD2 0.04 0.07 0.17 -0.04 3.68 3.93 1vk9A1 PRO 114 HD3 -0.01 0.12 0.10 -0.04 3.65 3.83 1vk9A1 PHE 115 H 0.12 0.09 -0.23 -0.55 8.34 7.77 1vk9A1 PHE 115 HA 0.01 0.18 0.56 -0.75 4.62 4.63 1vk9A1 PHE 115 HB2 0.05 -0.06 0.04 -0.04 3.15 3.14 1vk9A1 PHE 115 HB3 0.06 -0.00 -0.06 -0.04 3.06 3.02 1vk9A1 PHE 115 HD2 0.06 -0.01 0.01 -0.04 7.28 7.30 1vk9A1 PHE 115 HE2 0.02 0.08 0.00 -0.04 7.38 7.44 1vk9A1 PHE 115 HZ -0.31 0.09 -0.05 -0.04 7.32 7.02 1vk9A1 GLU 116 H 0.14 0.17 -0.19 -0.55 8.60 8.17 1vk9A1 GLU 116 HA 0.08 -0.05 0.49 -0.75 4.29 4.06 1vk9A1 GLU 116 HB2 0.10 -0.15 0.11 -0.04 2.09 2.11 1vk9A1 GLU 116 HB3 0.06 0.35 0.15 -0.04 1.99 2.50 1vk9A1 GLU 116 HG2 0.11 0.11 0.04 -0.04 2.34 2.56 1vk9A1 GLU 116 HG3 0.03 0.08 -0.03 -0.04 2.34 2.37 1vk9A1 LYS 117 H -0.02 0.49 -0.11 -0.55 8.42 8.23 1vk9A1 LYS 117 HA -0.08 0.04 0.39 -0.75 4.32 3.92 1vk9A1 LYS 117 HB2 -0.10 0.01 0.06 -0.04 1.87 1.80 1vk9A1 LYS 117 HB3 -0.07 0.05 0.09 -0.04 1.79 1.82 1vk9A1 LYS 117 HG2 -0.07 0.04 -0.16 -0.04 1.46 1.23 1vk9A1 LYS 117 HG3 -0.10 -0.01 0.03 -0.04 1.46 1.34 1vk9A1 LYS 117 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.53 1vk9A1 LYS 117 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.52 1vk9A1 LYS 117 HE2 -0.06 0.03 -0.05 -0.04 2.99 2.87 1vk9A1 LYS 117 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1vk9A1 LEU 118 H -0.03 0.42 -0.19 -0.55 8.37 8.02 1vk9A1 LEU 118 HA -0.04 0.02 0.39 -0.75 4.35 3.97 1vk9A1 LEU 118 HB2 -0.09 0.05 0.16 -0.04 1.64 1.72 1vk9A1 LEU 118 HB3 0.04 0.08 0.17 -0.04 1.64 1.89 1vk9A1 LEU 118 HG 0.03 0.02 -0.22 -0.04 1.64 1.42 1vk9A1 LEU 118 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 1vk9A1 LEU 118 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 1vk9A1 VAL 119 H 0.04 0.33 -0.30 -0.55 8.24 7.76 1vk9A1 VAL 119 HA 0.01 0.17 0.44 -0.75 4.13 3.98 1vk9A1 VAL 119 HB 0.00 0.01 0.02 -0.04 2.12 2.12 1vk9A1 VAL 119 HG13 0.07 0.01 -0.07 -0.04 0.97 0.93 1vk9A1 VAL 119 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 1vk9A1 LEU 120 H -0.01 0.31 -0.44 -0.55 8.37 7.68 1vk9A1 LEU 120 HA -0.00 -0.07 0.27 -0.75 4.35 3.79 1vk9A1 LEU 120 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 1vk9A1 LEU 120 HB3 -0.04 0.06 0.14 -0.04 1.64 1.76 1vk9A1 LEU 120 HG -0.02 0.03 -0.21 -0.04 1.64 1.40 1vk9A1 LEU 120 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1vk9A1 LEU 120 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 1vk9A1 GLU 121 H -0.02 0.16 -0.16 -0.55 8.60 8.04 1vk9A1 GLU 121 HA -0.01 0.25 0.79 -0.75 4.29 4.57 1vk9A1 GLU 121 HB2 -0.02 0.00 0.07 -0.04 2.09 2.11 1vk9A1 GLU 121 HB3 -0.01 0.00 0.08 -0.04 1.99 2.02 1vk9A1 GLU 121 HG2 -0.02 -0.06 -0.20 -0.04 2.34 2.02 1vk9A1 GLU 121 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1vk9A1 ASP 123 HA 0.01 0.01 0.18 -0.75 4.63 4.08 1vk9A1 ASP 123 HB2 0.01 -0.05 0.09 -0.04 2.71 2.72 1vk9A1 ASP 123 HB3 0.03 -0.01 -0.08 -0.04 2.70 2.60 1vk9A1 ASP 124 H -0.01 0.17 0.11 -0.55 8.40 8.12 1vk9A1 ASP 124 HA 0.03 0.28 0.66 -0.75 4.63 4.85 1vk9A1 ASP 124 HB2 0.01 0.08 0.06 -0.04 2.71 2.83 1vk9A1 ASP 124 HB3 -0.01 -0.08 0.18 -0.04 2.70 2.74 1vk9A1 PRO 125 HA -0.17 0.04 0.37 -0.51 4.44 4.17 1vk9A1 PRO 125 HB2 -0.22 0.06 0.06 -0.04 2.28 2.14 1vk9A1 PRO 125 HB3 -0.27 0.05 0.14 -0.04 2.02 1.89 1vk9A1 PRO 125 HG2 -0.62 0.11 0.10 -0.04 2.03 1.57 1vk9A1 PRO 125 HG3 -0.45 0.10 0.10 -0.04 2.03 1.75 1vk9A1 PRO 125 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1vk9A1 PRO 125 HD3 -0.00 0.39 0.37 -0.04 3.65 4.36 1vk9A1 GLU 126 H -0.08 0.16 -0.13 -0.55 8.60 8.00 1vk9A1 GLU 126 HA -0.13 0.11 0.44 -0.75 4.29 3.96 1vk9A1 GLU 126 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 1vk9A1 GLU 126 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 1vk9A1 GLU 127 H -0.05 0.10 -0.20 -0.55 8.60 7.90 1vk9A1 GLU 127 HA -0.04 0.03 0.42 -0.75 4.29 3.94 1vk9A1 GLU 127 HB2 -0.03 0.02 0.15 -0.04 2.09 2.18 1vk9A1 GLU 127 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.93 1vk9A1 ILE 128 H -0.10 0.54 -0.23 -0.55 8.25 7.91 1vk9A1 ILE 128 HA -0.06 -0.00 0.39 -0.75 4.18 3.75 1vk9A1 ILE 128 HB -0.16 0.13 0.14 -0.04 1.89 1.95 1vk9A1 ILE 128 HG12 -0.04 -0.05 -0.06 -0.04 1.49 1.30 1vk9A1 ILE 128 HG13 -0.06 0.12 -0.08 -0.04 1.21 1.15 1vk9A1 ILE 128 HG23 -0.10 -0.02 -0.18 -0.04 0.93 0.59 1vk9A1 ILE 128 HD13 -0.05 0.00 -0.21 -0.04 0.88 0.58 1vk9A1 ILE 129 H -0.36 0.67 0.03 -0.55 8.25 8.05 1vk9A1 ILE 129 HA -0.96 -0.06 0.44 -0.75 4.18 2.85 1vk9A1 ILE 129 HB -0.37 0.12 0.16 -0.04 1.89 1.75 1vk9A1 ILE 129 HG12 -1.94 -0.06 -0.06 -0.04 1.49 -0.60 1vk9A1 ILE 129 HG13 -0.93 -0.07 -0.08 -0.04 1.21 0.09 1vk9A1 ILE 129 HG23 -0.55 -0.00 -0.14 -0.04 0.93 0.20 1vk9A1 ILE 129 HD13 -0.28 0.07 -0.20 -0.04 0.88 0.43 1vk9A1 ARG 130 H -0.14 0.55 -0.21 -0.55 8.46 8.12 1vk9A1 ARG 130 HA -0.02 -0.00 0.40 -0.75 4.34 3.96 1vk9A1 ARG 130 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.89 1vk9A1 ARG 130 HB3 -0.04 0.13 0.18 -0.04 1.80 2.03 1vk9A1 ARG 130 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.54 1vk9A1 ARG 130 HG3 0.01 -0.05 -0.09 -0.04 1.67 1.49 1vk9A1 ARG 130 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1vk9A1 ARG 130 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1vk9A1 ILE 131 H -0.03 0.59 -0.07 -0.55 8.25 8.19 1vk9A1 ILE 131 HA 0.03 0.01 0.30 -0.75 4.18 3.77 1vk9A1 ILE 131 HB 0.00 0.06 0.09 -0.04 1.89 2.01 1vk9A1 ILE 131 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.39 1vk9A1 ILE 131 HG13 0.02 -0.02 0.02 -0.04 1.21 1.19 1vk9A1 ILE 131 HG23 0.04 0.03 -0.08 -0.04 0.93 0.87 1vk9A1 ILE 131 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.79 1vk9A1 VAL 132 H 0.04 0.69 -0.12 -0.55 8.24 8.30 1vk9A1 VAL 132 HA 0.30 -0.01 0.38 -0.75 4.13 4.05 1vk9A1 VAL 132 HB 0.24 0.13 0.11 -0.04 2.12 2.56 1vk9A1 VAL 132 HG13 0.17 -0.04 -0.14 -0.04 0.97 0.91 1vk9A1 VAL 132 HG23 0.20 0.00 -0.02 -0.04 0.95 1.10 1vk9A1 LEU 133 H 0.13 0.72 -0.12 -0.55 8.37 8.54 1vk9A1 LEU 133 HA 0.22 -0.09 0.41 -0.75 4.35 4.14 1vk9A1 LEU 133 HB2 0.08 0.20 0.14 -0.04 1.64 2.01 1vk9A1 LEU 133 HB3 0.10 -0.07 0.04 -0.04 1.64 1.68 1vk9A1 LEU 133 HG 0.16 0.14 0.07 -0.04 1.64 1.96 1vk9A1 LEU 133 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.89 1vk9A1 LEU 133 HD23 0.06 -0.03 -0.01 -0.04 0.89 0.87 1vk9A1 SER 134 H 0.10 0.43 -0.43 -0.55 8.46 8.02 1vk9A1 SER 134 HA 0.07 0.05 0.44 -0.75 4.49 4.31 1vk9A1 SER 134 HB2 0.04 -0.08 0.13 -0.04 3.95 4.00 1vk9A1 SER 134 HB3 0.05 0.05 0.07 -0.04 3.93 4.07 1vk9A1 LYS 135 H 0.19 0.33 -0.66 -0.55 8.42 7.73 1vk9A1 LYS 135 HA -0.00 0.15 0.83 -0.75 4.32 4.54 1vk9A1 LYS 135 HB2 0.20 0.03 0.06 -0.04 1.87 2.12 1vk9A1 LYS 135 HB3 -0.04 -0.11 0.09 -0.04 1.79 1.69 1vk9A1 LYS 135 HG2 0.20 0.18 -0.03 -0.04 1.46 1.77 1vk9A1 LYS 135 HG3 0.04 -0.14 -0.02 -0.04 1.46 1.29 1vk9A1 LYS 135 HD2 -0.01 0.09 0.05 -0.04 1.69 1.77 1vk9A1 LYS 135 HD3 0.03 0.08 -0.25 -0.04 1.68 1.50 1vk9A1 LYS 135 HE2 -0.11 -0.07 -0.04 -0.04 2.99 2.73 1vk9A1 LYS 135 HE3 -0.09 -0.05 0.00 -0.04 2.99 2.81 1vk9A1 PHE 136 H 0.31 0.20 -0.04 -0.55 8.34 8.26 1vk9A1 PHE 136 HA 0.04 0.15 0.70 -0.75 4.62 4.75 1vk9A1 PHE 136 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 1vk9A1 PHE 136 HB3 0.00 -0.02 0.06 -0.04 3.06 3.07 1vk9A1 PHE 136 HD2 -0.00 0.14 -0.03 -0.04 7.28 7.34 1vk9A1 PHE 136 HE2 -0.27 -0.05 -0.05 -0.04 7.38 6.98 1vk9A1 PHE 136 HZ -0.24 -0.21 -0.04 -0.04 7.32 6.79