============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 10 0.840 23.789 4.722 -3.140 -99.200 -91.000 PHE 16 1.000 36.793 2.998 -3.396 -99.200 -91.000 PHE 47 1.000 23.167 -11.054 -5.881 -99.200 -91.000 TYR 61 0.840 14.634 -9.109 6.565 -99.200 -91.000 TYR 63 0.840 7.561 -13.953 14.379 -99.200 -91.000 TYR 64 0.840 13.425 -4.710 16.275 -99.200 -91.000 TYR 84 0.840 11.475 -18.117 11.722 -99.200 -91.000 PHE 88 1.000 14.169 -15.696 5.805 -99.200 -91.000 TRP 92 1.040 22.408 -12.883 -0.140 -99.200 -91.000 TRP6 92 1.020 20.801 -11.244 -0.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vh6A1 ALA 18 HA -0.00 -0.10 0.19 -0.75 4.34 3.67 1vh6A1 ALA 18 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 1vh6A1 THR 19 H -0.01 0.09 0.05 -0.55 8.28 7.86 1vh6A1 THR 19 HA -0.01 0.29 0.91 -0.75 4.39 4.83 1vh6A1 THR 19 HB -0.01 -0.13 0.10 -0.04 4.32 4.24 1vh6A1 THR 19 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.11 1vh6A1 PRO 20 HA -0.04 -0.06 0.54 -0.51 4.44 4.37 1vh6A1 PRO 20 HB2 -0.06 0.05 0.05 -0.04 2.28 2.29 1vh6A1 PRO 20 HB3 -0.07 0.05 0.10 -0.04 2.02 2.06 1vh6A1 PRO 20 HG2 -0.04 0.02 0.13 -0.04 2.03 2.10 1vh6A1 PRO 20 HG3 -0.07 0.08 0.08 -0.04 2.03 2.08 1vh6A1 PRO 20 HD2 -0.03 0.15 0.21 -0.04 3.68 3.97 1vh6A1 PRO 20 HD3 -0.03 0.16 0.02 -0.04 3.65 3.75 1vh6A1 GLY 21 H -0.03 0.06 0.28 -0.55 8.43 8.19 1vh6A1 GLY 21 HA2 -0.01 0.00 0.36 -0.51 4.01 3.85 1vh6A1 GLY 21 HA3 -0.00 0.29 0.90 -0.51 4.01 4.68 1vh6A1 GLU 22 H -0.01 0.52 0.14 -0.55 8.60 8.70 1vh6A1 GLU 22 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1vh6A1 GLU 22 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1vh6A1 GLU 22 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1vh6A1 GLU 22 HG2 -0.00 -0.01 0.09 -0.04 2.34 2.37 1vh6A1 GLU 22 HG3 -0.01 0.79 0.32 -0.04 2.34 3.40 1vh6A1 LEU 23 H -0.01 0.05 -0.07 -0.55 8.37 7.79 1vh6A1 LEU 23 HA -0.01 0.09 0.40 -0.75 4.35 4.08 1vh6A1 LEU 23 HB2 -0.03 -0.04 0.06 -0.04 1.64 1.60 1vh6A1 LEU 23 HB3 -0.02 0.07 0.03 -0.04 1.64 1.68 1vh6A1 LEU 23 HG -0.02 -0.07 0.07 -0.04 1.64 1.58 1vh6A1 LEU 23 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1vh6A1 LEU 23 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1vh6A1 THR 24 H -0.00 0.11 -0.25 -0.55 8.28 7.59 1vh6A1 THR 24 HA -0.08 0.09 0.52 -0.75 4.39 4.18 1vh6A1 THR 24 HB 0.05 0.09 0.09 -0.04 4.32 4.51 1vh6A1 THR 24 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 1vh6A1 LEU 25 H 0.05 0.33 -0.13 -0.55 8.37 8.07 1vh6A1 LEU 25 HA 0.21 -0.02 0.30 -0.75 4.35 4.09 1vh6A1 LEU 25 HB2 0.06 0.01 0.09 -0.04 1.64 1.75 1vh6A1 LEU 25 HB3 0.04 0.26 0.22 -0.04 1.64 2.12 1vh6A1 LEU 25 HG 0.03 -0.04 0.10 -0.04 1.64 1.69 1vh6A1 LEU 25 HD13 0.05 -0.02 0.06 -0.04 0.93 0.97 1vh6A1 LEU 25 HD23 0.01 -0.01 0.02 -0.04 0.89 0.88 1vh6A1 LEU 27 HA -0.02 -0.11 0.38 -0.75 4.35 3.84 1vh6A1 LEU 27 HB2 -0.22 0.10 0.14 -0.04 1.64 1.62 1vh6A1 LEU 27 HB3 -0.12 -0.07 0.03 -0.04 1.64 1.44 1vh6A1 LEU 27 HG -0.05 0.30 0.17 -0.04 1.64 2.02 1vh6A1 LEU 27 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1vh6A1 LEU 27 HD23 -0.00 -0.03 0.09 -0.04 0.89 0.90 1vh6A1 TYR 28 H -0.04 0.73 -0.66 -0.55 8.29 7.78 1vh6A1 TYR 28 HA 0.00 -0.02 0.45 -0.75 4.56 4.24 1vh6A1 TYR 28 HB2 -0.01 0.18 0.21 -0.04 3.06 3.40 1vh6A1 TYR 28 HB3 -0.01 -0.08 0.01 -0.04 2.98 2.85 1vh6A1 TYR 28 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.04 1vh6A1 TYR 28 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 1vh6A1 ASN 29 H 0.08 0.74 0.28 -0.55 8.53 9.09 1vh6A1 ASN 29 HA 0.00 0.02 0.49 -0.75 4.76 4.52 1vh6A1 ASN 29 HB2 -0.01 0.08 0.04 -0.04 2.88 2.96 1vh6A1 ASN 29 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.65 1vh6A1 ASN 29 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 1vh6A1 ASN 29 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 1vh6A1 GLY 30 H -0.05 0.23 -0.27 -0.55 8.43 7.80 1vh6A1 GLY 30 HA2 -0.35 0.00 0.43 -0.51 4.01 3.58 1vh6A1 GLY 30 HA3 -0.16 0.10 0.30 -0.51 4.01 3.74 1vh6A1 CYS 31 H -0.02 0.77 -0.06 -0.55 8.50 8.64 1vh6A1 CYS 31 HA 0.12 -0.05 0.41 -0.75 4.58 4.30 1vh6A1 CYS 31 HB2 0.06 0.06 0.15 -0.04 2.97 3.20 1vh6A1 CYS 31 HB3 0.09 0.17 0.18 -0.04 2.97 3.37 1vh6A1 LEU 32 H -0.03 0.45 -0.27 -0.55 8.37 7.98 1vh6A1 LEU 32 HA 0.01 0.03 0.55 -0.75 4.35 4.19 1vh6A1 LEU 32 HB2 -0.03 0.12 0.19 -0.04 1.64 1.88 1vh6A1 LEU 32 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.56 1vh6A1 LEU 32 HG 0.04 0.15 0.07 -0.04 1.64 1.86 1vh6A1 LEU 32 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 1vh6A1 LEU 32 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1vh6A1 LYS 33 H -0.20 0.53 -0.09 -0.55 8.42 8.11 1vh6A1 LYS 33 HA -0.09 0.01 0.45 -0.75 4.32 3.94 1vh6A1 LYS 33 HB2 -0.21 0.01 0.14 -0.04 1.87 1.77 1vh6A1 LYS 33 HB3 -0.60 0.19 0.27 -0.04 1.79 1.61 1vh6A1 LYS 33 HG2 -0.12 -0.04 -0.33 -0.04 1.46 0.93 1vh6A1 LYS 33 HG3 -0.09 -0.04 0.02 -0.04 1.46 1.31 1vh6A1 LYS 33 HD2 -0.49 0.03 0.01 -0.04 1.69 1.21 1vh6A1 LYS 33 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1vh6A1 LYS 33 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.87 1vh6A1 LYS 33 HE3 -0.14 0.03 -0.00 -0.04 2.99 2.84 1vh6A1 PHE 34 H -0.40 0.57 -0.02 -0.55 8.34 7.94 1vh6A1 PHE 34 HA 0.01 -0.02 0.45 -0.75 4.62 4.30 1vh6A1 PHE 34 HB2 0.01 0.07 0.12 -0.04 3.15 3.32 1vh6A1 PHE 34 HB3 0.01 0.19 0.19 -0.04 3.06 3.41 1vh6A1 PHE 34 HD2 0.01 -0.03 -0.14 -0.04 7.28 7.08 1vh6A1 PHE 34 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.28 1vh6A1 PHE 34 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1vh6A1 ILE 35 H 0.09 0.43 -0.29 -0.55 8.25 7.93 1vh6A1 ILE 35 HA 0.08 0.03 0.47 -0.75 4.18 4.01 1vh6A1 ILE 35 HB 0.04 0.12 0.21 -0.04 1.89 2.21 1vh6A1 ILE 35 HG12 0.07 -0.08 0.07 -0.04 1.49 1.51 1vh6A1 ILE 35 HG13 0.08 0.37 0.19 -0.04 1.21 1.81 1vh6A1 ILE 35 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 1vh6A1 ILE 35 HD13 0.05 -0.03 -0.00 -0.04 0.88 0.86 1vh6A1 ARG 36 H 0.03 0.57 -0.13 -0.55 8.46 8.38 1vh6A1 ARG 36 HA 0.02 0.01 0.50 -0.75 4.34 4.13 1vh6A1 ARG 36 HB2 0.00 0.15 0.24 -0.04 1.90 2.26 1vh6A1 ARG 36 HB3 0.01 -0.08 0.05 -0.04 1.80 1.74 1vh6A1 ARG 36 HG2 0.01 -0.07 0.06 -0.04 1.67 1.62 1vh6A1 ARG 36 HG3 0.01 0.13 0.12 -0.04 1.67 1.89 1vh6A1 ARG 36 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 1vh6A1 ARG 36 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1vh6A1 LEU 37 H 0.07 0.60 -0.05 -0.55 8.37 8.44 1vh6A1 LEU 37 HA 0.04 0.02 0.49 -0.75 4.35 4.15 1vh6A1 LEU 37 HB2 0.14 0.09 0.13 -0.04 1.64 1.96 1vh6A1 LEU 37 HB3 0.08 -0.06 0.03 -0.04 1.64 1.65 1vh6A1 LEU 37 HG 0.06 0.14 0.05 -0.04 1.64 1.85 1vh6A1 LEU 37 HD13 0.17 -0.02 -0.04 -0.04 0.93 1.00 1vh6A1 LEU 37 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1vh6A1 ALA 38 H 0.07 0.38 -0.47 -0.55 8.40 7.83 1vh6A1 ALA 38 HA 0.03 0.00 0.51 -0.75 4.34 4.13 1vh6A1 ALA 38 HB3 0.04 0.07 0.12 -0.04 1.41 1.59 1vh6A1 ALA 39 H 0.03 0.41 -0.15 -0.55 8.40 8.14 1vh6A1 ALA 39 HA 0.02 0.02 0.46 -0.75 4.34 4.09 1vh6A1 ALA 39 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 1vh6A1 GLN 40 H 0.02 0.38 -0.27 -0.55 8.47 8.06 1vh6A1 GLN 40 HA 0.01 0.03 0.41 -0.75 4.36 4.06 1vh6A1 GLN 40 HB2 0.02 0.16 0.15 -0.04 2.15 2.44 1vh6A1 GLN 40 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 1vh6A1 GLN 40 HG2 0.01 -0.05 0.03 -0.04 2.40 2.36 1vh6A1 GLN 40 HG3 0.02 0.25 0.11 -0.04 2.39 2.73 1vh6A1 GLN 40 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.86 1vh6A1 GLN 40 HE22 0.02 0.04 -0.15 -0.04 7.69 7.56 1vh6A1 ALA 41 H 0.02 0.48 -0.20 -0.55 8.40 8.15 1vh6A1 ALA 41 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1vh6A1 ALA 41 HB3 0.02 0.10 0.09 -0.04 1.41 1.57 1vh6A1 ILE 42 H 0.01 0.56 -0.14 -0.55 8.25 8.14 1vh6A1 ILE 42 HA 0.01 -0.02 0.36 -0.75 4.18 3.77 1vh6A1 ILE 42 HB 0.01 0.10 0.12 -0.04 1.89 2.08 1vh6A1 ILE 42 HG12 0.01 -0.09 0.03 -0.04 1.49 1.40 1vh6A1 ILE 42 HG13 0.01 0.41 0.18 -0.04 1.21 1.78 1vh6A1 ILE 42 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 1vh6A1 ILE 42 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1vh6A1 GLU 43 H 0.01 0.41 -0.25 -0.55 8.60 8.23 1vh6A1 GLU 43 HA 0.01 0.03 0.48 -0.75 4.29 4.05 1vh6A1 GLU 43 HB2 0.01 0.12 0.11 -0.04 2.09 2.29 1vh6A1 GLU 43 HB3 0.01 -0.06 0.08 -0.04 1.99 1.97 1vh6A1 GLU 43 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 1vh6A1 GLU 43 HG3 0.01 0.42 0.16 -0.04 2.34 2.89 1vh6A1 ASN 44 H 0.01 0.36 -0.28 -0.55 8.53 8.08 1vh6A1 ASN 44 HA 0.01 0.11 0.67 -0.75 4.76 4.79 1vh6A1 ASN 44 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 1vh6A1 ASN 44 HB3 0.01 -0.05 0.15 -0.04 2.79 2.86 1vh6A1 ASN 44 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1vh6A1 ASN 44 HD22 0.01 -0.07 -0.04 -0.04 7.74 7.60 1vh6A1 ASP 45 H 0.01 0.36 -0.69 -0.55 8.40 7.53 1vh6A1 ASP 45 HA 0.00 0.04 0.32 -0.75 4.63 4.24 1vh6A1 ASP 45 HB2 0.00 0.07 -0.19 -0.04 2.71 2.56 1vh6A1 ASP 45 HB3 0.00 -0.07 0.25 -0.04 2.70 2.84 1vh6A1 ASP 46 H 0.01 0.81 -0.24 -0.55 8.40 8.43 1vh6A1 ASP 46 HA 0.00 0.21 0.63 -0.75 4.63 4.72 1vh6A1 ASP 46 HB2 0.01 0.13 -0.04 -0.04 2.71 2.76 1vh6A1 ASP 46 HB3 0.01 -0.12 0.13 -0.04 2.70 2.67 1vh6A1 GLU 48 HA -0.01 0.01 0.35 -0.75 4.29 3.89 1vh6A1 GLU 48 HB2 -0.00 -0.10 0.01 -0.04 2.09 1.96 1vh6A1 GLU 48 HB3 -0.00 0.02 0.00 -0.04 1.99 1.97 1vh6A1 GLU 48 HG2 -0.00 -0.00 0.14 -0.04 2.34 2.44 1vh6A1 GLU 48 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1vh6A1 ARG 49 H 0.00 0.22 -0.28 -0.55 8.46 7.85 1vh6A1 ARG 49 HA -0.01 0.01 0.48 -0.75 4.34 4.07 1vh6A1 ARG 49 HB2 0.01 0.09 0.06 -0.04 1.90 2.02 1vh6A1 ARG 49 HB3 0.01 -0.00 0.05 -0.04 1.80 1.82 1vh6A1 ARG 49 HG2 0.00 -0.02 0.01 -0.04 1.67 1.63 1vh6A1 ARG 49 HG3 0.00 -0.01 0.00 -0.04 1.67 1.63 1vh6A1 ARG 49 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 1vh6A1 ARG 49 HD3 0.02 -0.00 0.00 -0.04 3.22 3.19 1vh6A1 LYS 50 H 0.00 0.48 0.16 -0.55 8.42 8.51 1vh6A1 LYS 50 HA 0.01 0.04 0.48 -0.75 4.32 4.10 1vh6A1 LYS 50 HB2 0.01 0.09 0.03 -0.04 1.87 1.95 1vh6A1 LYS 50 HB3 0.00 -0.03 -0.06 -0.04 1.79 1.66 1vh6A1 LYS 50 HG2 0.01 -0.04 -0.29 -0.04 1.46 1.10 1vh6A1 LYS 50 HG3 0.01 0.04 0.03 -0.04 1.46 1.51 1vh6A1 LYS 50 HD2 0.01 0.00 -0.04 -0.04 1.69 1.61 1vh6A1 LYS 50 HD3 0.01 0.02 -0.08 -0.04 1.68 1.58 1vh6A1 LYS 50 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.84 1vh6A1 LYS 50 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 1vh6A1 ASN 51 H -0.01 0.21 -0.21 -0.55 8.53 7.98 1vh6A1 ASN 51 HA -0.01 0.05 0.38 -0.75 4.76 4.43 1vh6A1 ASN 51 HB2 -0.01 0.01 0.07 -0.04 2.88 2.92 1vh6A1 ASN 51 HB3 -0.01 0.11 0.12 -0.04 2.79 2.96 1vh6A1 ASN 51 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.93 1vh6A1 ASN 51 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.66 1vh6A1 GLU 52 H -0.02 0.45 -0.05 -0.55 8.60 8.42 1vh6A1 GLU 52 HA -0.06 0.02 0.37 -0.75 4.29 3.86 1vh6A1 GLU 52 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 1vh6A1 GLU 52 HB3 -0.04 0.03 0.19 -0.04 1.99 2.12 1vh6A1 ASN 53 H -0.04 0.58 -0.08 -0.55 8.53 8.45 1vh6A1 ASN 53 HA -0.21 -0.05 0.41 -0.75 4.76 4.16 1vh6A1 ASN 53 HB2 0.03 0.14 0.13 -0.04 2.88 3.14 1vh6A1 ASN 53 HB3 0.11 0.21 0.14 -0.04 2.79 3.21 1vh6A1 ASN 53 HD21 0.04 -0.10 0.02 -0.04 7.03 6.94 1vh6A1 ASN 53 HD22 0.02 0.62 0.09 -0.04 7.74 8.43 1vh6A1 LEU 54 H -0.01 0.53 -0.24 -0.55 8.37 8.10 1vh6A1 LEU 54 HA 0.03 0.03 0.55 -0.75 4.35 4.21 1vh6A1 LEU 54 HB2 0.00 0.11 0.18 -0.04 1.64 1.89 1vh6A1 LEU 54 HB3 0.01 -0.07 0.02 -0.04 1.64 1.55 1vh6A1 LEU 54 HG 0.02 0.10 0.09 -0.04 1.64 1.80 1vh6A1 LEU 54 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 1vh6A1 LEU 54 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 1vh6A1 ILE 55 H -0.04 0.70 -0.03 -0.55 8.25 8.32 1vh6A1 ILE 55 HA -0.02 0.03 0.54 -0.75 4.18 3.98 1vh6A1 ILE 55 HB -0.06 0.18 0.20 -0.04 1.89 2.17 1vh6A1 ILE 55 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.43 1vh6A1 ILE 55 HG13 -0.02 0.06 0.05 -0.04 1.21 1.25 1vh6A1 ILE 55 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.72 1vh6A1 ILE 55 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.76 1vh6A1 LYS 56 H -0.15 0.52 -0.05 -0.55 8.42 8.19 1vh6A1 LYS 56 HA -0.13 0.02 0.40 -0.75 4.32 3.85 1vh6A1 LYS 56 HB2 -0.66 0.11 0.16 -0.04 1.87 1.44 1vh6A1 LYS 56 HB3 -0.83 -0.03 -0.02 -0.04 1.79 0.87 1vh6A1 LYS 56 HG2 -0.34 -0.03 0.03 -0.04 1.46 1.07 1vh6A1 LYS 56 HG3 -0.33 0.18 0.04 -0.04 1.46 1.31 1vh6A1 LYS 56 HD2 -1.07 -0.01 -0.04 -0.04 1.69 0.52 1vh6A1 LYS 56 HD3 -1.48 -0.02 -0.02 -0.04 1.68 0.13 1vh6A1 LYS 56 HE2 -0.24 -0.00 -0.02 -0.04 2.99 2.68 1vh6A1 LYS 56 HE3 -0.25 -0.02 -0.08 -0.04 2.99 2.60 1vh6A1 ALA 57 H 0.03 0.53 -0.16 -0.55 8.40 8.25 1vh6A1 ALA 57 HA 0.22 0.00 0.49 -0.75 4.34 4.30 1vh6A1 ALA 57 HB3 0.14 0.02 0.11 -0.04 1.41 1.64 1vh6A1 GLN 58 H 0.02 0.43 -0.36 -0.55 8.47 8.02 1vh6A1 GLN 58 HA 0.03 -0.00 0.49 -0.75 4.36 4.13 1vh6A1 GLN 58 HB2 0.00 0.14 0.30 -0.04 2.15 2.56 1vh6A1 GLN 58 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 1vh6A1 GLN 58 HG2 0.02 -0.07 0.06 -0.04 2.40 2.36 1vh6A1 GLN 58 HG3 0.02 0.01 0.08 -0.04 2.39 2.46 1vh6A1 GLN 58 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.79 1vh6A1 GLN 58 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1vh6A1 ASN 59 H 0.00 0.63 -0.05 -0.55 8.53 8.57 1vh6A1 ASN 59 HA 0.00 0.01 0.42 -0.75 4.76 4.44 1vh6A1 ASN 59 HB2 -0.00 0.12 0.15 -0.04 2.88 3.10 1vh6A1 ASN 59 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.73 1vh6A1 ASN 59 HD21 -0.05 -0.06 -0.11 -0.04 7.03 6.77 1vh6A1 ASN 59 HD22 -0.06 -0.04 -0.02 -0.04 7.74 7.59 1vh6A1 ILE 60 H 0.05 0.49 -0.24 -0.55 8.25 8.00 1vh6A1 ILE 60 HA 0.03 0.02 0.49 -0.75 4.18 3.96 1vh6A1 ILE 60 HB 0.09 0.14 0.21 -0.04 1.89 2.29 1vh6A1 ILE 60 HG12 0.08 -0.04 0.07 -0.04 1.49 1.56 1vh6A1 ILE 60 HG13 0.12 0.12 0.09 -0.04 1.21 1.50 1vh6A1 ILE 60 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.80 1vh6A1 ILE 60 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.03 1vh6A1 ILE 61 H 0.04 0.50 -0.14 -0.55 8.25 8.10 1vh6A1 ILE 61 HA 0.02 0.01 0.42 -0.75 4.18 3.88 1vh6A1 ILE 61 HB 0.04 0.14 0.20 -0.04 1.89 2.23 1vh6A1 ILE 61 HG12 0.06 -0.06 0.05 -0.04 1.49 1.50 1vh6A1 ILE 61 HG13 0.06 0.21 0.13 -0.04 1.21 1.56 1vh6A1 ILE 61 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 1vh6A1 ILE 61 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 1vh6A1 GLN 62 H 0.03 0.55 -0.14 -0.55 8.47 8.36 1vh6A1 GLN 62 HA 0.06 0.01 0.51 -0.75 4.36 4.18 1vh6A1 GLN 62 HB2 0.02 0.12 0.15 -0.04 2.15 2.40 1vh6A1 GLN 62 HB3 0.03 -0.03 0.07 -0.04 2.02 2.04 1vh6A1 GLN 62 HG2 0.03 -0.07 0.03 -0.04 2.40 2.35 1vh6A1 GLN 62 HG3 0.02 0.22 0.06 -0.04 2.39 2.65 1vh6A1 GLN 62 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1vh6A1 GLN 62 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1vh6A1 GLU 63 H 0.03 0.51 -0.22 -0.55 8.60 8.37 1vh6A1 GLU 63 HA 0.07 0.01 0.44 -0.75 4.29 4.05 1vh6A1 GLU 63 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 1vh6A1 GLU 63 HB3 0.02 0.17 0.24 -0.04 1.99 2.38 1vh6A1 GLU 63 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1vh6A1 GLU 63 HG3 0.05 -0.02 -0.13 -0.04 2.34 2.19 1vh6A1 LEU 64 H 0.02 0.53 -0.11 -0.55 8.37 8.26 1vh6A1 LEU 64 HA 0.03 0.03 0.50 -0.75 4.35 4.15 1vh6A1 LEU 64 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 1vh6A1 LEU 64 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.51 1vh6A1 LEU 64 HG -0.13 0.11 0.04 -0.04 1.64 1.61 1vh6A1 LEU 64 HD13 -0.36 -0.02 -0.09 -0.04 0.93 0.42 1vh6A1 LEU 64 HD23 -0.28 -0.01 0.02 -0.04 0.89 0.58 1vh6A1 ASN 65 H 0.07 0.52 -0.16 -0.55 8.53 8.41 1vh6A1 ASN 65 HA 0.05 0.00 0.46 -0.75 4.76 4.52 1vh6A1 ASN 65 HB2 0.05 0.16 0.17 -0.04 2.88 3.22 1vh6A1 ASN 65 HB3 0.08 0.03 0.18 -0.04 2.79 3.03 1vh6A1 ASN 65 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 1vh6A1 ASN 65 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 1vh6A1 PHE 66 H 0.21 0.75 -0.05 -0.55 8.34 8.70 1vh6A1 PHE 66 HA -0.03 0.01 0.43 -0.75 4.62 4.27 1vh6A1 PHE 66 HB2 -0.01 0.07 0.15 -0.04 3.15 3.32 1vh6A1 PHE 66 HB3 0.04 0.03 0.17 -0.04 3.06 3.26 1vh6A1 PHE 66 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 1vh6A1 PHE 66 HE2 -0.73 0.05 -0.08 -0.04 7.38 6.59 1vh6A1 PHE 66 HZ -0.47 -0.03 -0.38 -0.04 7.32 6.40 1vh6A1 THR 67 H 0.31 0.46 -0.13 -0.55 8.28 8.38 1vh6A1 THR 67 HA 0.49 -0.01 0.34 -0.75 4.39 4.46 1vh6A1 THR 67 HB 0.16 0.07 0.14 -0.04 4.32 4.65 1vh6A1 THR 67 HG23 0.21 -0.02 -0.05 -0.04 1.22 1.32 1vh6A1 LEU 68 H 0.08 0.54 -0.23 -0.55 8.37 8.21 1vh6A1 LEU 68 HA 0.06 -0.02 0.40 -0.75 4.35 4.03 1vh6A1 LEU 68 HB2 0.05 0.03 0.14 -0.04 1.64 1.82 1vh6A1 LEU 68 HB3 0.03 0.11 0.18 -0.04 1.64 1.92 1vh6A1 LEU 68 HG 0.03 -0.05 -0.00 -0.04 1.64 1.57 1vh6A1 LEU 68 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.91 1vh6A1 LEU 68 HD23 0.01 0.00 -0.27 -0.04 0.89 0.58 1vh6A1 ASN 69 H -0.05 0.60 -0.09 -0.55 8.53 8.45 1vh6A1 ASN 69 HA -0.06 -0.03 0.40 -0.75 4.76 4.32 1vh6A1 ASN 69 HB2 -0.21 0.15 0.22 -0.04 2.88 3.00 1vh6A1 ASN 69 HB3 -0.18 -0.06 0.01 -0.04 2.79 2.53 1vh6A1 ASN 69 HD21 -0.02 -0.09 -0.00 -0.04 7.03 6.88 1vh6A1 ASN 69 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.63 1vh6A1 ARG 70 H -0.26 0.62 -0.08 -0.55 8.46 8.19 1vh6A1 ARG 70 HA -0.21 0.02 0.50 -0.75 4.34 3.90 1vh6A1 ARG 70 HB2 -0.05 0.08 0.15 -0.04 1.90 2.03 1vh6A1 ARG 70 HB3 -0.19 -0.05 0.03 -0.04 1.80 1.55 1vh6A1 ARG 70 HG2 -1.16 0.20 0.04 -0.04 1.67 0.71 1vh6A1 ARG 70 HG3 -1.45 -0.04 -0.03 -0.04 1.67 0.12 1vh6A1 ARG 70 HD2 -0.89 0.02 -0.02 -0.04 3.22 2.29 1vh6A1 ARG 70 HD3 -0.48 -0.03 0.03 -0.04 3.22 2.70 1vh6A1 ASN 71 H 0.09 0.75 0.03 -0.55 8.53 8.85 1vh6A1 ASN 71 HA 0.10 -0.00 0.36 -0.75 4.76 4.46 1vh6A1 ASN 71 HB2 0.07 0.11 0.12 -0.04 2.88 3.14 1vh6A1 ASN 71 HB3 0.07 -0.06 0.04 -0.04 2.79 2.80 1vh6A1 ASN 71 HD21 0.10 -0.07 -0.03 -0.04 7.03 6.99 1vh6A1 ASN 71 HD22 0.08 -0.04 -0.04 -0.04 7.74 7.70 1vh6A1 ILE 72 H -0.01 0.40 -0.52 -0.55 8.25 7.58 1vh6A1 ILE 72 HA -0.00 0.03 0.59 -0.75 4.18 4.04 1vh6A1 ILE 72 HB -0.02 0.17 0.13 -0.04 1.89 2.13 1vh6A1 ILE 72 HG12 0.00 -0.07 0.02 -0.04 1.49 1.40 1vh6A1 ILE 72 HG13 0.01 0.11 -0.00 -0.04 1.21 1.28 1vh6A1 ILE 72 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1vh6A1 ILE 72 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 1vh6A1 GLU 73 H -0.03 0.44 -0.09 -0.55 8.60 8.37 1vh6A1 GLU 73 HA -0.03 0.03 0.59 -0.75 4.29 4.12 1vh6A1 GLU 73 HB2 -0.06 0.13 0.25 -0.04 2.09 2.37 1vh6A1 GLU 73 HB3 -0.05 -0.08 0.06 -0.04 1.99 1.88 1vh6A1 GLU 73 HG2 -0.06 -0.09 0.05 -0.04 2.34 2.21 1vh6A1 GLU 73 HG3 -0.07 0.13 0.11 -0.04 2.34 2.48 1vh6A1 LEU 74 H -0.00 0.54 0.04 -0.55 8.37 8.40 1vh6A1 LEU 74 HA -0.02 -0.02 0.44 -0.75 4.35 3.99 1vh6A1 LEU 74 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 1vh6A1 LEU 74 HB3 -0.07 0.09 -0.02 -0.04 1.64 1.60 1vh6A1 LEU 74 HG -0.08 -0.04 0.02 -0.04 1.64 1.50 1vh6A1 LEU 74 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 1vh6A1 LEU 74 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.91 1vh6A1 SER 75 H -0.01 0.12 -0.62 -0.55 8.46 7.40 1vh6A1 SER 75 HA -0.01 0.08 0.29 -0.75 4.49 4.08 1vh6A1 SER 75 HB2 -0.02 -0.14 0.15 -0.04 3.95 3.90 1vh6A1 SER 75 HB3 -0.02 0.16 -0.27 -0.04 3.93 3.75 1vh6A1 ALA 76 H -0.02 0.09 0.15 -0.55 8.40 8.08 1vh6A1 ALA 76 HA -0.01 0.14 0.42 -0.75 4.34 4.13 1vh6A1 ALA 76 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1vh6A1 SER 77 H -0.04 0.08 -0.40 -0.55 8.46 7.56 1vh6A1 SER 77 HA -0.04 -0.02 0.30 -0.75 4.49 3.97 1vh6A1 SER 77 HB2 -0.05 -0.03 0.12 -0.04 3.95 3.95 1vh6A1 SER 77 HB3 -0.03 -0.07 0.08 -0.04 3.93 3.86 1vh6A1 GLY 79 HA2 0.08 -0.08 0.34 -0.51 4.01 3.84 1vh6A1 GLY 79 HA3 0.02 -0.04 0.21 -0.51 4.01 3.68 1vh6A1 ALA 80 H -0.04 0.43 -0.77 -0.55 8.40 7.47 1vh6A1 ALA 80 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 1vh6A1 ALA 80 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 1vh6A1 TYR 82 HA 0.08 -0.08 0.29 -0.75 4.56 4.09 1vh6A1 TYR 82 HB2 -0.01 0.16 0.10 -0.04 3.06 3.27 1vh6A1 TYR 82 HB3 0.00 -0.05 -0.03 -0.04 2.98 2.86 1vh6A1 TYR 82 HD2 -0.00 0.00 0.06 -0.04 7.15 7.16 1vh6A1 TYR 82 HE2 -0.06 -0.02 -0.00 -0.04 6.85 6.72 1vh6A1 ASP 83 H 0.15 0.44 -0.93 -0.55 8.40 7.51 1vh6A1 ASP 83 HA 0.11 -0.01 0.45 -0.75 4.63 4.43 1vh6A1 ASP 83 HB2 0.10 0.12 0.17 -0.04 2.71 3.06 1vh6A1 ASP 83 HB3 0.09 -0.11 0.01 -0.04 2.70 2.64 1vh6A1 TYR 84 H 0.23 0.60 0.29 -0.55 8.29 8.86 1vh6A1 TYR 84 HA 0.09 -0.02 0.30 -0.75 4.56 4.18 1vh6A1 TYR 84 HB2 0.04 0.04 0.13 -0.04 3.06 3.23 1vh6A1 TYR 84 HB3 0.04 0.10 0.06 -0.04 2.98 3.15 1vh6A1 TYR 84 HD2 0.08 0.04 0.01 -0.04 7.15 7.24 1vh6A1 TYR 84 HE2 0.22 -0.02 -0.02 -0.04 6.85 6.99 1vh6A1 TYR 86 HA 0.01 -0.12 0.39 -0.75 4.56 4.08 1vh6A1 TYR 86 HB2 0.03 0.09 0.18 -0.04 3.06 3.31 1vh6A1 TYR 86 HB3 0.02 0.17 0.15 -0.04 2.98 3.28 1vh6A1 TYR 86 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.08 1vh6A1 TYR 86 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1vh6A1 ARG 87 H 0.06 0.70 -0.74 -0.55 8.46 7.93 1vh6A1 ARG 87 HA -0.10 -0.03 0.50 -0.75 4.34 3.96 1vh6A1 ARG 87 HB2 -0.11 0.13 0.18 -0.04 1.90 2.06 1vh6A1 ARG 87 HB3 -0.05 -0.11 0.06 -0.04 1.80 1.66 1vh6A1 ARG 87 HG2 0.12 -0.08 0.03 -0.04 1.67 1.70 1vh6A1 ARG 87 HG3 0.13 0.31 0.02 -0.04 1.67 2.09 1vh6A1 ARG 87 HD2 0.04 -0.06 0.01 -0.04 3.22 3.16 1vh6A1 ARG 87 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.21 1vh6A1 ARG 88 H -0.29 0.76 0.30 -0.55 8.46 8.67 1vh6A1 ARG 88 HA -0.18 0.03 0.51 -0.75 4.34 3.95 1vh6A1 ARG 88 HB2 -0.30 0.15 0.04 -0.04 1.90 1.74 1vh6A1 ARG 88 HB3 -0.10 -0.05 -0.09 -0.04 1.80 1.51 1vh6A1 ARG 88 HG2 -0.50 0.02 0.04 -0.04 1.67 1.19 1vh6A1 ARG 88 HG3 -0.31 -0.00 -0.00 -0.04 1.67 1.31 1vh6A1 ARG 88 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 1vh6A1 ARG 88 HD3 -0.05 -0.03 0.03 -0.04 3.22 3.13 1vh6A1 LEU 89 H -0.13 0.26 -0.26 -0.55 8.37 7.68 1vh6A1 LEU 89 HA -0.08 0.04 0.42 -0.75 4.35 3.98 1vh6A1 LEU 89 HB2 -0.19 0.21 0.16 -0.04 1.64 1.78 1vh6A1 LEU 89 HB3 -0.11 -0.02 0.02 -0.04 1.64 1.49 1vh6A1 LEU 89 HG -0.02 0.01 0.00 -0.04 1.64 1.59 1vh6A1 LEU 89 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 1vh6A1 LEU 89 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1vh6A1 VAL 90 H -0.27 0.55 -0.03 -0.55 8.24 7.94 1vh6A1 VAL 90 HA -0.16 0.02 0.41 -0.75 4.13 3.63 1vh6A1 VAL 90 HB -0.18 0.11 0.20 -0.04 2.12 2.21 1vh6A1 VAL 90 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 1vh6A1 VAL 90 HG23 -0.49 0.07 0.08 -0.04 0.95 0.58 1vh6A1 GLN 91 H -0.11 0.57 -0.22 -0.55 8.47 8.15 1vh6A1 GLN 91 HA -0.05 -0.00 0.47 -0.75 4.36 4.03 1vh6A1 GLN 91 HB2 -0.06 0.07 0.16 -0.04 2.15 2.28 1vh6A1 GLN 91 HB3 -0.07 0.11 0.23 -0.04 2.02 2.24 1vh6A1 GLN 91 HG2 -0.03 -0.03 -0.13 -0.04 2.40 2.17 1vh6A1 GLN 91 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.34 1vh6A1 GLN 91 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 1vh6A1 GLN 91 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1vh6A1 ALA 92 H -0.07 0.73 -0.04 -0.55 8.40 8.47 1vh6A1 ALA 92 HA -0.03 -0.08 0.47 -0.75 4.34 3.93 1vh6A1 ALA 92 HB3 -0.05 0.05 0.17 -0.04 1.41 1.54 1vh6A1 ASN 93 H -0.06 0.52 -0.32 -0.55 8.53 8.12 1vh6A1 ASN 93 HA -0.04 0.01 0.51 -0.75 4.76 4.49 1vh6A1 ASN 93 HB2 -0.06 0.03 0.11 -0.04 2.88 2.91 1vh6A1 ASN 93 HB3 -0.06 0.15 0.16 -0.04 2.79 3.00 1vh6A1 ASN 93 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 1vh6A1 ASN 93 HD22 -0.05 0.00 0.00 -0.04 7.74 7.65 1vh6A1 ILE 94 H -0.04 0.41 -0.08 -0.55 8.25 7.99 1vh6A1 ILE 94 HA -0.02 0.04 0.53 -0.75 4.18 3.97 1vh6A1 ILE 94 HB -0.03 0.12 0.25 -0.04 1.89 2.19 1vh6A1 ILE 94 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.42 1vh6A1 ILE 94 HG13 -0.02 -0.03 0.08 -0.04 1.21 1.19 1vh6A1 ILE 94 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1vh6A1 ILE 94 HD13 -0.04 0.00 0.02 -0.04 0.88 0.82 1vh6A1 LYS 95 H -0.03 0.51 -0.05 -0.55 8.42 8.30 1vh6A1 LYS 95 HA -0.01 0.13 0.63 -0.75 4.32 4.31 1vh6A1 LYS 95 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 1vh6A1 LYS 95 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.76 1vh6A1 LYS 95 HG2 -0.02 0.14 0.07 -0.04 1.46 1.61 1vh6A1 LYS 95 HG3 -0.01 -0.07 0.00 -0.04 1.46 1.34 1vh6A1 LYS 95 HD2 -0.01 0.07 -0.10 -0.04 1.69 1.61 1vh6A1 LYS 95 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1vh6A1 LYS 95 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1vh6A1 LYS 95 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1vh6A1 ASN 96 H -0.02 0.29 -0.45 -0.55 8.53 7.81 1vh6A1 ASN 96 HA -0.02 0.05 0.30 -0.75 4.76 4.33 1vh6A1 ASN 96 HB2 -0.01 0.16 -0.10 -0.04 2.88 2.88 1vh6A1 ASN 96 HB3 -0.01 -0.10 0.22 -0.04 2.79 2.86 1vh6A1 ASN 96 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 1vh6A1 ASN 96 HD22 -0.01 0.01 -0.19 -0.04 7.74 7.51 1vh6A1 ASP 97 H -0.02 0.33 -0.11 -0.55 8.40 8.06 1vh6A1 ASP 97 HA -0.01 0.10 0.81 -0.75 4.63 4.77 1vh6A1 ASP 97 HB2 -0.01 0.10 -0.07 -0.04 2.71 2.68 1vh6A1 ASP 97 HB3 -0.02 0.01 0.14 -0.04 2.70 2.79 1vh6A1 THR 98 H -0.01 0.20 0.16 -0.55 8.28 8.08 1vh6A1 THR 98 HA -0.02 0.20 0.60 -0.75 4.39 4.41 1vh6A1 THR 98 HB -0.02 -0.01 0.08 -0.04 4.32 4.33 1vh6A1 THR 98 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1vh6A1 GLY 99 H -0.02 0.07 -0.18 -0.55 8.43 7.75 1vh6A1 GLY 99 HA2 -0.02 0.11 0.36 -0.51 4.01 3.95 1vh6A1 GLY 99 HA3 -0.02 0.07 0.22 -0.51 4.01 3.77 1vh6A1 LEU 101 HA -0.04 -0.05 0.27 -0.75 4.35 3.78 1vh6A1 LEU 101 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 1vh6A1 LEU 101 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.49 1vh6A1 LEU 101 HG -0.03 0.20 0.08 -0.04 1.64 1.86 1vh6A1 LEU 101 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1vh6A1 LEU 101 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.82 1vh6A1 ALA 102 H -0.04 0.54 -0.99 -0.55 8.40 7.36 1vh6A1 ALA 102 HA -0.06 -0.01 0.36 -0.75 4.34 3.88 1vh6A1 ALA 102 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1vh6A1 GLU 103 H -0.09 0.48 0.24 -0.55 8.60 8.68 1vh6A1 GLU 103 HA -0.24 0.04 0.42 -0.75 4.29 3.76 1vh6A1 GLU 103 HB2 -0.07 0.09 0.08 -0.04 2.09 2.15 1vh6A1 GLU 103 HB3 -0.08 -0.06 0.00 -0.04 1.99 1.80 1vh6A1 GLU 103 HG2 -0.53 -0.02 -0.24 -0.04 2.34 1.51 1vh6A1 GLU 103 HG3 -0.12 -0.00 -0.01 -0.04 2.34 2.17 1vh6A1 VAL 104 H -0.12 0.17 -0.17 -0.55 8.24 7.58 1vh6A1 VAL 104 HA -0.07 0.01 0.32 -0.75 4.13 3.64 1vh6A1 VAL 104 HB -0.02 0.16 0.07 -0.04 2.12 2.29 1vh6A1 VAL 104 HG13 0.11 -0.00 -0.11 -0.04 0.97 0.93 1vh6A1 VAL 104 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.87 1vh6A1 GLU 105 H -0.09 0.66 -0.25 -0.55 8.60 8.38 1vh6A1 GLU 105 HA -0.02 -0.03 0.36 -0.75 4.29 3.85 1vh6A1 GLU 105 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 1vh6A1 GLU 105 HB3 -0.06 0.16 0.15 -0.04 1.99 2.19 1vh6A1 GLU 105 HG2 -0.03 -0.00 -0.17 -0.04 2.34 2.09 1vh6A1 GLU 105 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 1vh6A1 GLY 106 H -0.20 0.55 -0.28 -0.55 8.43 7.95 1vh6A1 GLY 106 HA2 -0.08 -0.01 0.47 -0.51 4.01 3.88 1vh6A1 GLY 106 HA3 -0.16 0.06 0.35 -0.51 4.01 3.75 1vh6A1 TYR 107 H -0.33 0.40 -0.05 -0.55 8.29 7.76 1vh6A1 TYR 107 HA -0.37 0.02 0.44 -0.75 4.56 3.89 1vh6A1 TYR 107 HB2 0.01 0.11 0.16 -0.04 3.06 3.29 1vh6A1 TYR 107 HB3 -0.23 -0.01 0.01 -0.04 2.98 2.71 1vh6A1 TYR 107 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.08 1vh6A1 TYR 107 HE2 0.19 -0.03 -0.07 -0.04 6.85 6.90 1vh6A1 VAL 108 H 0.08 0.65 -0.01 -0.55 8.24 8.41 1vh6A1 VAL 108 HA 0.24 0.01 0.38 -0.75 4.13 4.01 1vh6A1 VAL 108 HB 0.06 0.08 0.05 -0.04 2.12 2.27 1vh6A1 VAL 108 HG13 0.11 -0.02 -0.03 -0.04 0.97 0.99 1vh6A1 VAL 108 HG23 0.16 0.10 0.02 -0.04 0.95 1.19 1vh6A1 THR 109 H -0.01 0.50 -0.33 -0.55 8.28 7.89 1vh6A1 THR 109 HA 0.03 0.00 0.47 -0.75 4.39 4.14 1vh6A1 THR 109 HB -0.02 0.14 0.18 -0.04 4.32 4.58 1vh6A1 THR 109 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.11 1vh6A1 ASP 110 H -0.10 0.50 -0.13 -0.55 8.40 8.13 1vh6A1 ASP 110 HA -0.00 -0.00 0.49 -0.75 4.63 4.36 1vh6A1 ASP 110 HB2 -0.34 0.18 0.26 -0.04 2.71 2.77 1vh6A1 ASP 110 HB3 -0.12 -0.05 0.02 -0.04 2.70 2.50 1vh6A1 PHE 111 H -0.21 0.66 0.01 -0.55 8.34 8.24 1vh6A1 PHE 111 HA 0.11 0.02 0.43 -0.75 4.62 4.42 1vh6A1 PHE 111 HB2 0.10 0.06 0.12 -0.04 3.15 3.38 1vh6A1 PHE 111 HB3 0.10 -0.03 0.03 -0.04 3.06 3.12 1vh6A1 PHE 111 HD2 0.08 -0.04 -0.09 -0.04 7.28 7.19 1vh6A1 PHE 111 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.23 1vh6A1 PHE 111 HZ -0.15 -0.01 -0.05 -0.04 7.32 7.07 1vh6A1 ARG 112 H 0.17 0.58 -0.26 -0.55 8.46 8.39 1vh6A1 ARG 112 HA 0.19 0.02 0.44 -0.75 4.34 4.24 1vh6A1 ARG 112 HB2 0.09 0.07 0.12 -0.04 1.90 2.14 1vh6A1 ARG 112 HB3 0.09 0.08 0.14 -0.04 1.80 2.07 1vh6A1 ARG 112 HG2 0.13 -0.07 -0.02 -0.04 1.67 1.67 1vh6A1 ARG 112 HG3 0.06 -0.03 0.03 -0.04 1.67 1.70 1vh6A1 ARG 112 HD2 0.06 -0.04 -0.03 -0.04 3.22 3.17 1vh6A1 ARG 112 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1vh6A1 ASP 113 H 0.12 0.55 -0.13 -0.55 8.40 8.39 1vh6A1 ASP 113 HA 0.11 0.02 0.48 -0.75 4.63 4.48 1vh6A1 ASP 113 HB2 0.08 0.09 0.21 -0.04 2.71 3.04 1vh6A1 ASP 113 HB3 0.07 -0.06 0.03 -0.04 2.70 2.69 1vh6A1 ALA 114 H 0.17 0.66 -0.03 -0.55 8.40 8.66 1vh6A1 ALA 114 HA 0.11 -0.00 0.37 -0.75 4.34 4.07 1vh6A1 ALA 114 HB3 0.19 0.03 0.10 -0.04 1.41 1.68 1vh6A1 TRP 115 H 0.39 0.43 -0.40 -0.55 7.97 7.84 1vh6A1 TRP 115 HA 0.12 0.01 0.53 -0.75 4.62 4.52 1vh6A1 TRP 115 HB2 0.12 0.11 0.13 -0.04 3.23 3.55 1vh6A1 TRP 115 HB3 0.11 0.10 0.14 -0.04 3.23 3.53 1vh6A1 TRP 115 HD1 0.08 0.02 -0.21 -0.04 7.22 7.07 1vh6A1 TRP 115 HE1 0.09 -0.02 -0.04 -0.04 10.20 10.20 1vh6A1 TRP 115 HE3 0.08 0.04 -0.02 -0.04 7.59 7.65 1vh6A1 TRP 115 HZ2 0.27 -0.02 -0.02 -0.04 7.44 7.63 1vh6A1 TRP 115 HZ3 0.03 0.00 -0.05 -0.04 7.13 7.07 1vh6A1 TRP 115 HH2 0.09 -0.00 0.04 -0.04 7.19 7.28 1vh6A1 LYS 116 H 0.28 0.61 -0.06 -0.55 8.42 8.69 1vh6A1 LYS 116 HA 0.17 -0.04 0.40 -0.75 4.32 4.10 1vh6A1 LYS 116 HB2 0.15 0.05 0.17 -0.04 1.87 2.20 1vh6A1 LYS 116 HB3 0.12 0.10 0.20 -0.04 1.79 2.16 1vh6A1 LYS 116 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.41 1vh6A1 LYS 116 HG3 0.08 -0.04 0.10 -0.04 1.46 1.56 1vh6A1 LYS 116 HD2 0.07 -0.01 0.00 -0.04 1.69 1.71 1vh6A1 LYS 116 HD3 0.05 -0.05 0.00 -0.04 1.68 1.65 1vh6A1 LYS 116 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 1vh6A1 LYS 116 HE3 0.11 0.07 0.01 -0.04 2.99 3.13 1vh6A1 GLN 117 H 0.10 0.32 -0.58 -0.55 8.47 7.76 1vh6A1 GLN 117 HA 0.03 0.02 0.48 -0.75 4.36 4.14 1vh6A1 GLN 117 HB2 0.05 0.18 0.18 -0.04 2.15 2.51 1vh6A1 GLN 117 HB3 0.02 -0.06 -0.04 -0.04 2.02 1.90 1vh6A1 ALA 118 H -0.01 0.50 0.07 -0.55 8.40 8.41 1vh6A1 ALA 118 HA -0.04 -0.04 0.36 -0.75 4.34 3.87 1vh6A1 ALA 118 HB3 -0.25 0.00 0.13 -0.04 1.41 1.26 1vh6A1 ILE 119 H -0.09 0.49 -0.37 -0.55 8.25 7.72 1vh6A1 ILE 119 HA -0.21 -0.04 0.12 -0.75 4.18 3.30 1vh6A1 ILE 119 HB -0.04 0.20 0.01 -0.04 1.89 2.01 1vh6A1 ILE 119 HG12 -0.46 -0.09 -0.01 -0.04 1.49 0.88 1vh6A1 ILE 119 HG13 -0.24 0.32 0.03 -0.04 1.21 1.28 1vh6A1 ILE 119 HG23 -0.16 -0.04 0.03 -0.04 0.93 0.73 1vh6A1 ILE 119 HD13 0.17 -0.04 -0.03 -0.04 0.88 0.94