============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 30 1.000 -29.329 -29.683 -24.852 -99.200 -91.000 TYR 38 0.840 -26.550 -23.254 -19.002 -99.200 -91.000 TRP 41 1.040 -22.624 -15.917 -30.334 -99.200 -91.000 TRP6 41 1.020 -20.648 -16.158 -31.600 -99.200 -91.000 TYR 42 0.840 -20.701 -11.723 -23.385 -99.200 -91.000 TYR 55 0.840 -30.666 -14.160 -22.893 -99.200 -91.000 TRP 56 1.040 -30.308 -19.128 -21.488 -99.200 -91.000 TRP6 56 1.020 -32.490 -18.467 -20.880 -99.200 -91.000 PHE 68 1.000 -25.710 -7.765 -34.154 -99.200 -91.000 PHE 77 1.000 -22.974 -23.539 -28.906 -99.200 -91.000 TYR 92 0.840 -19.511 -8.703 -33.434 -99.200 -91.000 TYR 93 0.840 -13.629 -10.897 -27.221 -99.200 -91.000 TYR 98 0.840 -22.368 -27.820 -19.441 -99.200 -91.000 PHE 103 1.000 -15.667 -13.289 -21.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dv6A1 ASP 1 HA 0.01 -0.03 0.16 -0.75 4.63 4.01 3dv6A1 ASP 1 HB2 0.01 -0.01 0.05 -0.04 2.71 2.71 3dv6A1 ASP 1 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 3dv6A1 ILE 2 H 0.02 0.13 0.05 -0.55 8.25 7.90 3dv6A1 ILE 2 HA 0.02 0.06 0.61 -0.75 4.18 4.11 3dv6A1 ILE 2 HB 0.02 0.01 0.11 -0.04 1.89 1.99 3dv6A1 ILE 2 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 3dv6A1 ILE 2 HG13 0.04 0.06 -0.01 -0.04 1.21 1.27 3dv6A1 ILE 2 HG23 0.02 -0.05 -0.15 -0.04 0.93 0.71 3dv6A1 ILE 2 HD13 0.07 -0.00 -0.07 -0.04 0.88 0.84 3dv6A1 VAL 3 H 0.02 0.14 0.22 -0.55 8.24 8.07 3dv6A1 VAL 3 HA 0.03 0.22 0.96 -0.75 4.13 4.59 3dv6A1 VAL 3 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 3dv6A1 VAL 3 HG13 0.03 -0.00 -0.23 -0.04 0.97 0.73 3dv6A1 VAL 3 HG23 0.02 0.05 -0.13 -0.04 0.95 0.85 3dv6A1 LEU 4 H 0.03 0.27 0.11 -0.55 8.37 8.23 3dv6A1 LEU 4 HA 0.04 0.39 0.94 -0.75 4.35 4.96 3dv6A1 LEU 4 HB2 0.03 0.01 -0.03 -0.04 1.64 1.61 3dv6A1 LEU 4 HB3 0.01 -0.03 -0.13 -0.04 1.64 1.45 3dv6A1 LEU 4 HG 0.02 -0.10 -0.38 -0.04 1.64 1.14 3dv6A1 LEU 4 HD13 -0.03 0.00 -0.16 -0.04 0.93 0.70 3dv6A1 LEU 4 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.60 3dv6A1 THR 5 H 0.05 0.73 0.36 -0.55 8.28 8.88 3dv6A1 THR 5 HA 0.06 0.13 1.05 -0.75 4.39 4.87 3dv6A1 THR 5 HB 0.05 0.04 0.02 -0.04 4.32 4.38 3dv6A1 THR 5 HG23 0.04 0.02 -0.13 -0.04 1.22 1.10 3dv6A1 GLN 6 H 0.07 0.15 0.22 -0.55 8.47 8.36 3dv6A1 GLN 6 HA 0.12 0.42 1.11 -0.75 4.36 5.25 3dv6A1 GLN 6 HB2 0.09 -0.10 0.06 -0.04 2.15 2.16 3dv6A1 GLN 6 HB3 0.13 0.17 -0.12 -0.04 2.02 2.16 3dv6A1 GLN 6 HG2 0.10 0.16 0.01 -0.04 2.40 2.63 3dv6A1 GLN 6 HG3 0.06 -0.14 -0.13 -0.04 2.39 2.14 3dv6A1 GLN 6 HE21 0.24 0.70 0.25 -0.04 6.97 8.11 3dv6A1 GLN 6 HE22 0.34 0.10 -0.11 -0.04 7.69 7.98 3dv6A1 SER 7 H 0.13 0.55 0.35 -0.55 8.46 8.94 3dv6A1 SER 7 HA 0.06 0.01 0.66 -0.75 4.49 4.47 3dv6A1 SER 7 HB2 0.06 0.01 -0.26 -0.04 3.95 3.72 3dv6A1 SER 7 HB3 0.06 -0.03 0.03 -0.04 3.93 3.95 3dv6A1 PRO 8 HA 0.04 0.06 0.42 -0.51 4.44 4.45 3dv6A1 PRO 8 HB2 0.03 0.01 0.15 -0.04 2.28 2.43 3dv6A1 PRO 8 HB3 0.02 0.02 0.18 -0.04 2.02 2.20 3dv6A1 PRO 8 HG2 0.03 0.02 -0.19 -0.04 2.03 1.85 3dv6A1 PRO 8 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 3dv6A1 PRO 8 HD2 0.04 0.11 0.39 -0.04 3.68 4.18 3dv6A1 PRO 8 HD3 0.03 0.11 0.23 -0.04 3.65 3.98 3dv6A1 SER 9 H 0.03 0.11 0.22 -0.55 8.46 8.27 3dv6A1 SER 9 HA 0.04 0.24 0.62 -0.75 4.49 4.62 3dv6A1 SER 9 HB2 0.02 -0.04 0.17 -0.04 3.95 4.07 3dv6A1 SER 9 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 3dv6A1 SER 10 H 0.03 0.15 0.01 -0.55 8.46 8.11 3dv6A1 SER 10 HA 0.03 0.25 0.84 -0.75 4.49 4.86 3dv6A1 SER 10 HB2 0.02 0.05 -0.15 -0.04 3.95 3.83 3dv6A1 SER 10 HB3 0.02 -0.09 -0.04 -0.04 3.93 3.78 3dv6A1 LEU 11 H 0.03 0.80 0.40 -0.55 8.37 9.05 3dv6A1 LEU 11 HA 0.01 0.06 0.41 -0.75 4.35 4.08 3dv6A1 LEU 11 HB2 0.00 -0.04 0.19 -0.04 1.64 1.76 3dv6A1 LEU 11 HB3 0.01 0.08 0.04 -0.04 1.64 1.74 3dv6A1 LEU 11 HG -0.00 -0.02 -0.17 -0.04 1.64 1.41 3dv6A1 LEU 11 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 3dv6A1 LEU 11 HD23 0.01 0.04 -0.18 -0.04 0.89 0.72 3dv6A1 ALA 12 H 0.00 0.26 0.19 -0.55 8.40 8.30 3dv6A1 ALA 12 HA 0.01 0.34 0.97 -0.75 4.34 4.90 3dv6A1 ALA 12 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.28 3dv6A1 VAL 13 H 0.00 0.62 0.30 -0.55 8.24 8.60 3dv6A1 VAL 13 HA -0.01 0.13 0.78 -0.75 4.13 4.28 3dv6A1 VAL 13 HB -0.02 0.11 0.01 -0.04 2.12 2.18 3dv6A1 VAL 13 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.80 3dv6A1 VAL 13 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 3dv6A1 SER 14 H -0.01 0.11 0.14 -0.55 8.46 8.16 3dv6A1 SER 14 HA -0.01 0.28 0.81 -0.75 4.49 4.81 3dv6A1 SER 14 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 3dv6A1 SER 14 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 3dv6A1 ALA 15 H -0.01 0.14 0.11 -0.55 8.40 8.10 3dv6A1 ALA 15 HA -0.02 0.10 0.36 -0.75 4.34 4.03 3dv6A1 ALA 15 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 3dv6A1 GLY 16 H -0.04 0.65 0.19 -0.55 8.43 8.69 3dv6A1 GLY 16 HA2 -0.04 0.02 0.25 -0.51 4.01 3.73 3dv6A1 GLY 16 HA3 -0.03 0.12 0.58 -0.51 4.01 4.18 3dv6A1 GLU 17 H -0.04 0.35 -0.25 -0.55 8.60 8.12 3dv6A1 GLU 17 HA -0.04 0.20 0.80 -0.75 4.29 4.50 3dv6A1 GLU 17 HB2 -0.03 -0.06 0.20 -0.04 2.09 2.15 3dv6A1 GLU 17 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 3dv6A1 GLU 17 HG2 -0.03 0.30 0.06 -0.04 2.34 2.63 3dv6A1 GLU 17 HG3 -0.04 0.06 -0.14 -0.04 2.34 2.19 3dv6A1 ARG 18 H -0.05 0.16 0.22 -0.55 8.46 8.24 3dv6A1 ARG 18 HA -0.09 0.28 0.91 -0.75 4.34 4.68 3dv6A1 ARG 18 HB2 -0.06 -0.02 0.10 -0.04 1.90 1.87 3dv6A1 ARG 18 HB3 -0.05 -0.02 0.14 -0.04 1.80 1.83 3dv6A1 ARG 18 HG2 -0.08 0.03 -0.25 -0.04 1.67 1.34 3dv6A1 ARG 18 HG3 -0.09 0.02 -0.09 -0.04 1.67 1.47 3dv6A1 ARG 18 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 3dv6A1 ARG 18 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 3dv6A1 VAL 19 H -0.12 0.46 0.34 -0.55 8.24 8.37 3dv6A1 VAL 19 HA -0.07 0.19 0.95 -0.75 4.13 4.45 3dv6A1 VAL 19 HB -0.09 0.08 -0.03 -0.04 2.12 2.04 3dv6A1 VAL 19 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.67 3dv6A1 VAL 19 HG23 -0.15 -0.00 -0.02 -0.04 0.95 0.74 3dv6A1 THR 20 H -0.06 0.28 0.23 -0.55 8.28 8.18 3dv6A1 THR 20 HA -0.12 0.30 0.99 -0.75 4.39 4.80 3dv6A1 THR 20 HB -0.04 -0.04 0.03 -0.04 4.32 4.22 3dv6A1 THR 20 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 3dv6A1 MET 21 H -0.10 0.40 0.32 -0.55 8.47 8.54 3dv6A1 MET 21 HA 0.03 0.17 0.80 -0.75 4.52 4.76 3dv6A1 MET 21 HB2 0.10 0.08 0.03 -0.04 2.15 2.32 3dv6A1 MET 21 HB3 -0.02 0.03 -0.12 -0.04 2.03 1.88 3dv6A1 MET 21 HG2 -0.26 0.17 0.02 -0.04 2.63 2.53 3dv6A1 MET 21 HG3 -0.09 -0.10 -0.14 -0.04 2.56 2.18 3dv6A1 MET 21 HE3 -0.27 0.01 -0.21 -0.04 2.10 1.59 3dv6A1 SER 22 H 0.14 1.01 0.46 -0.55 8.46 9.52 3dv6A1 SER 22 HA 0.25 0.23 1.01 -0.75 4.49 5.23 3dv6A1 SER 22 HB2 0.10 0.01 0.16 -0.04 3.95 4.19 3dv6A1 SER 22 HB3 0.12 -0.00 -0.05 -0.04 3.93 3.96 3dv6A1 CYS 23 H 0.36 0.79 0.32 -0.55 8.50 9.42 3dv6A1 CYS 23 HA 0.13 0.21 0.85 -0.75 4.58 5.02 3dv6A1 CYS 23 HB2 -0.14 0.01 -0.15 -0.04 2.97 2.65 3dv6A1 CYS 23 HB3 0.16 -0.05 -0.01 -0.04 2.97 3.03 3dv6A1 LYS 24 H 0.10 0.73 0.28 -0.55 8.42 8.97 3dv6A1 LYS 24 HA 0.09 0.28 1.13 -0.75 4.32 5.07 3dv6A1 LYS 24 HB2 0.06 -0.03 0.03 -0.04 1.87 1.89 3dv6A1 LYS 24 HB3 0.06 -0.01 0.21 -0.04 1.79 2.01 3dv6A1 LYS 24 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.36 3dv6A1 LYS 24 HG3 0.04 0.04 -0.31 -0.04 1.46 1.19 3dv6A1 LYS 24 HD2 0.02 0.20 0.17 -0.04 1.69 2.04 3dv6A1 LYS 24 HD3 0.02 -0.08 -0.00 -0.04 1.68 1.57 3dv6A1 LYS 24 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.85 3dv6A1 LYS 24 HE3 0.01 0.30 -0.01 -0.04 2.99 3.26 3dv6A1 SER 25 H 0.09 0.77 0.34 -0.55 8.46 9.12 3dv6A1 SER 25 HA 0.06 0.15 0.86 -0.75 4.49 4.81 3dv6A1 SER 25 HB2 0.20 -0.07 -0.09 -0.04 3.95 3.96 3dv6A1 SER 25 HB3 0.15 -0.02 0.13 -0.04 3.93 4.15 3dv6A1 SER 26 H 0.03 0.27 0.20 -0.55 8.46 8.42 3dv6A1 SER 26 HA 0.01 0.08 0.52 -0.75 4.49 4.35 3dv6A1 SER 26 HB2 0.02 -0.26 0.29 -0.04 3.95 3.95 3dv6A1 SER 26 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 3dv6A1 GLN 27 H 0.00 0.07 -0.15 -0.55 8.47 7.84 3dv6A1 GLN 27 HA -0.03 0.18 0.84 -0.75 4.36 4.60 3dv6A1 GLN 27 HB2 -0.06 -0.05 -0.06 -0.04 2.15 1.95 3dv6A1 GLN 27 HB3 -0.08 0.05 0.00 -0.04 2.02 1.95 3dv6A1 GLN 27 HG2 -0.01 0.06 -0.08 -0.04 2.40 2.33 3dv6A1 GLN 27 HG3 -0.00 -0.11 -0.43 -0.04 2.39 1.80 3dv6A1 GLN 27 HE21 0.02 0.06 -0.15 -0.04 6.97 6.86 3dv6A1 GLN 27 HE22 0.01 0.04 -0.18 -0.04 7.69 7.52 3dv6A1 SER 27 H 0.04 0.23 0.15 -0.55 8.46 8.33 3dv6A1 SER 27 HA 0.12 0.10 0.43 -0.75 4.49 4.40 3dv6A1 SER 27 HB2 0.13 0.04 0.12 -0.04 3.95 4.20 3dv6A1 SER 27 HB3 0.04 -0.05 0.16 -0.04 3.93 4.03 3dv6A1 LEU 27 H 0.14 0.69 0.33 -0.55 8.37 8.98 3dv6A1 LEU 27 HA -0.49 0.20 0.79 -0.75 4.35 4.10 3dv6A1 LEU 27 HB2 0.35 -0.03 -0.04 -0.04 1.64 1.88 3dv6A1 LEU 27 HB3 0.18 -0.10 0.11 -0.04 1.64 1.79 3dv6A1 LEU 27 HG 0.18 0.22 0.01 -0.04 1.64 2.01 3dv6A1 LEU 27 HD13 -0.03 0.01 -0.14 -0.04 0.93 0.72 3dv6A1 LEU 27 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.72 3dv6A1 PHE 27 H 0.15 0.03 -0.17 -0.55 8.34 7.79 3dv6A1 PHE 27 HA 0.20 0.17 0.72 -0.75 4.62 4.96 3dv6A1 PHE 27 HB2 0.08 -0.21 0.10 -0.04 3.15 3.07 3dv6A1 PHE 27 HB3 0.04 0.01 0.08 -0.04 3.06 3.14 3dv6A1 PHE 27 HD2 0.08 -0.08 -0.27 -0.04 7.28 6.96 3dv6A1 PHE 27 HE2 0.04 0.06 -0.16 -0.04 7.38 7.27 3dv6A1 PHE 27 HZ 0.02 0.06 -0.03 -0.04 7.32 7.34 3dv6A1 LYS 27 H -0.41 0.85 0.32 -0.55 8.42 8.63 3dv6A1 LYS 27 HA 0.04 0.13 0.76 -0.75 4.32 4.50 3dv6A1 LYS 27 HB2 -0.32 0.10 0.04 -0.04 1.87 1.66 3dv6A1 LYS 27 HB3 0.01 0.06 0.24 -0.04 1.79 2.06 3dv6A1 LYS 27 HG2 -0.06 0.02 -0.02 -0.04 1.46 1.36 3dv6A1 LYS 27 HG3 -0.13 -0.21 -0.35 -0.04 1.46 0.72 3dv6A1 LYS 27 HD2 -0.19 -0.02 0.02 -0.04 1.69 1.46 3dv6A1 LYS 27 HD3 -0.26 0.03 0.06 -0.04 1.68 1.47 3dv6A1 LYS 27 HE2 -1.15 0.04 0.02 -0.04 2.99 1.86 3dv6A1 LYS 27 HE3 -0.38 -0.00 0.01 -0.04 2.99 2.58 3dv6A1 SER 27 H 0.04 0.23 0.15 -0.55 8.46 8.33 3dv6A1 SER 27 HA 0.12 0.10 0.43 -0.75 4.49 4.40 3dv6A1 SER 27 HB2 0.13 0.04 0.12 -0.04 3.95 4.20 3dv6A1 SER 27 HB3 0.04 -0.05 0.16 -0.04 3.93 4.03 3dv6A1 ARG 27 H -0.05 0.08 -0.02 -0.55 8.46 7.92 3dv6A1 ARG 27 HA -0.03 0.06 0.33 -0.75 4.34 3.95 3dv6A1 ARG 27 HB2 -0.07 -0.03 0.12 -0.04 1.90 1.88 3dv6A1 ARG 27 HB3 -0.07 -0.03 0.03 -0.04 1.80 1.69 3dv6A1 ARG 27 HG2 -0.04 0.04 -0.07 -0.04 1.67 1.56 3dv6A1 ARG 27 HG3 -0.04 0.01 0.06 -0.04 1.67 1.66 3dv6A1 ARG 27 HD2 -0.04 0.02 0.00 -0.04 3.22 3.16 3dv6A1 ARG 27 HD3 -0.06 -0.01 0.03 -0.04 3.22 3.14 3dv6A1 ASN 28 H -0.12 -0.01 -0.33 -0.55 8.53 7.53 3dv6A1 ASN 28 HA -0.09 0.24 0.87 -0.75 4.76 5.02 3dv6A1 ASN 28 HB2 -0.21 0.03 0.10 -0.04 2.88 2.76 3dv6A1 ASN 28 HB3 -0.10 0.00 -0.07 -0.04 2.79 2.58 3dv6A1 ASN 28 HD21 0.17 -0.00 -0.04 -0.04 7.03 7.12 3dv6A1 ASN 28 HD22 -0.09 0.04 -0.03 -0.04 7.74 7.61 3dv6A1 GLN 29 H -0.20 0.34 -0.08 -0.55 8.47 7.98 3dv6A1 GLN 29 HA -0.60 0.03 0.36 -0.75 4.36 3.40 3dv6A1 GLN 29 HB2 -0.01 0.14 0.09 -0.04 2.15 2.32 3dv6A1 GLN 29 HB3 0.22 -0.08 0.19 -0.04 2.02 2.31 3dv6A1 GLN 29 HG2 0.00 0.04 -0.26 -0.04 2.40 2.14 3dv6A1 GLN 29 HG3 0.08 -0.05 -0.04 -0.04 2.39 2.35 3dv6A1 GLN 29 HE21 0.13 -0.18 0.04 -0.04 6.97 6.91 3dv6A1 GLN 29 HE22 0.05 0.05 -0.01 -0.04 7.69 7.74 3dv6A1 LYS 30 H -0.36 0.09 -0.05 -0.55 8.42 7.55 3dv6A1 LYS 30 HA -0.19 0.24 0.90 -0.75 4.32 4.51 3dv6A1 LYS 30 HB2 -0.19 -0.09 -0.04 -0.04 1.87 1.51 3dv6A1 LYS 30 HB3 -0.63 0.02 -0.01 -0.04 1.79 1.12 3dv6A1 LYS 30 HG2 -0.42 0.17 -0.32 -0.04 1.46 0.85 3dv6A1 LYS 30 HG3 -0.75 -0.05 -0.06 -0.04 1.46 0.56 3dv6A1 LYS 30 HD2 -1.37 -0.04 0.04 -0.04 1.69 0.28 3dv6A1 LYS 30 HD3 -0.53 0.12 -0.02 -0.04 1.68 1.20 3dv6A1 LYS 30 HE2 -3.00 -0.05 -0.00 -0.04 2.99 -0.10 3dv6A1 LYS 30 HE3 -0.91 0.02 0.01 -0.04 2.99 2.07 3dv6A1 ASN 31 H 0.09 0.29 0.13 -0.55 8.53 8.48 3dv6A1 ASN 31 HA 0.30 0.18 0.79 -0.75 4.76 5.27 3dv6A1 ASN 31 HB2 0.31 0.11 -0.02 -0.04 2.88 3.24 3dv6A1 ASN 31 HB3 0.46 -0.02 -0.21 -0.04 2.79 2.98 3dv6A1 ASN 31 HD21 0.36 -0.02 0.05 -0.04 7.03 7.38 3dv6A1 ASN 31 HD22 0.32 0.13 0.05 -0.04 7.74 8.20 3dv6A1 TYR 32 H 0.43 0.82 0.20 -0.55 8.29 9.19 3dv6A1 TYR 32 HA 0.17 0.10 0.35 -0.75 4.56 4.42 3dv6A1 TYR 32 HB2 0.29 0.09 0.19 -0.04 3.06 3.58 3dv6A1 TYR 32 HB3 0.13 -0.20 -0.14 -0.04 2.98 2.73 3dv6A1 TYR 32 HD2 0.05 0.16 -0.20 -0.04 7.15 7.12 3dv6A1 TYR 32 HE2 -0.08 -0.03 -0.03 -0.04 6.85 6.68 3dv6A1 LEU 33 H -0.02 0.48 0.04 -0.55 8.37 8.33 3dv6A1 LEU 33 HA -0.19 0.33 0.95 -0.75 4.35 4.68 3dv6A1 LEU 33 HB2 -0.78 -0.02 -0.30 -0.04 1.64 0.50 3dv6A1 LEU 33 HB3 -0.91 -0.02 -0.18 -0.04 1.64 0.49 3dv6A1 LEU 33 HG -0.54 0.03 -0.07 -0.04 1.64 1.02 3dv6A1 LEU 33 HD13 -0.55 -0.01 -0.25 -0.04 0.93 0.08 3dv6A1 LEU 33 HD23 -0.67 -0.01 -0.33 -0.04 0.89 -0.16 3dv6A1 ALA 34 H -0.22 0.55 0.32 -0.55 8.40 8.50 3dv6A1 ALA 34 HA -0.09 0.22 0.95 -0.75 4.34 4.67 3dv6A1 ALA 34 HB3 -0.14 -0.00 0.03 -0.04 1.41 1.25 3dv6A1 TRP 35 H 0.08 0.52 0.33 -0.55 7.97 8.35 3dv6A1 TRP 35 HA 0.10 0.36 1.11 -0.75 4.62 5.44 3dv6A1 TRP 35 HB2 -0.03 -0.09 0.08 -0.04 3.23 3.14 3dv6A1 TRP 35 HB3 0.09 0.06 -0.08 -0.04 3.23 3.26 3dv6A1 TRP 35 HD1 -0.02 0.02 -0.19 -0.04 7.22 7.00 3dv6A1 TRP 35 HE1 0.07 0.06 -0.18 -0.04 10.20 10.11 3dv6A1 TRP 35 HE3 0.18 0.06 -0.34 -0.04 7.59 7.45 3dv6A1 TRP 35 HZ2 0.13 -0.05 -0.46 -0.04 7.44 7.02 3dv6A1 TRP 35 HZ3 0.11 0.06 -0.28 -0.04 7.13 6.98 3dv6A1 TRP 35 HH2 0.09 0.02 -0.46 -0.04 7.19 6.81 3dv6A1 TYR 36 H 0.51 0.72 0.34 -0.55 8.29 9.31 3dv6A1 TYR 36 HA 0.15 0.20 1.01 -0.75 4.56 5.17 3dv6A1 TYR 36 HB2 0.27 -0.06 0.01 -0.04 3.06 3.24 3dv6A1 TYR 36 HB3 0.12 -0.00 -0.12 -0.04 2.98 2.93 3dv6A1 TYR 36 HD2 0.18 0.05 -0.37 -0.04 7.15 6.97 3dv6A1 TYR 36 HE2 0.02 -0.01 -0.19 -0.04 6.85 6.62 3dv6A1 GLN 37 H 0.11 0.75 0.32 -0.55 8.47 9.11 3dv6A1 GLN 37 HA -0.36 0.23 0.95 -0.75 4.36 4.42 3dv6A1 GLN 37 HB2 -0.05 -0.03 -0.09 -0.04 2.15 1.94 3dv6A1 GLN 37 HB3 -0.07 0.00 0.10 -0.04 2.02 2.01 3dv6A1 GLN 37 HG2 -0.23 -0.02 -0.38 -0.04 2.40 1.72 3dv6A1 GLN 37 HG3 -0.61 0.05 -0.18 -0.04 2.39 1.61 3dv6A1 GLN 37 HE21 0.21 -0.05 -0.15 -0.04 6.97 6.94 3dv6A1 GLN 37 HE22 0.37 0.06 -0.12 -0.04 7.69 7.95 3dv6A1 GLN 38 H -0.17 0.67 0.17 -0.55 8.47 8.59 3dv6A1 GLN 38 HA -0.02 0.22 0.85 -0.75 4.36 4.66 3dv6A1 GLN 38 HB2 0.07 -0.10 -0.07 -0.04 2.15 2.01 3dv6A1 GLN 38 HB3 0.10 -0.06 0.17 -0.04 2.02 2.18 3dv6A1 GLN 38 HG2 -0.00 0.07 -0.23 -0.04 2.40 2.20 3dv6A1 GLN 38 HG3 -0.02 0.11 -0.24 -0.04 2.39 2.20 3dv6A1 GLN 38 HE21 -0.07 -0.11 -0.01 -0.04 6.97 6.74 3dv6A1 GLN 38 HE22 -0.05 0.43 0.10 -0.04 7.69 8.13 3dv6A1 LYS 39 H -0.04 0.16 -0.08 -0.55 8.42 7.91 3dv6A1 LYS 39 HA -0.03 0.26 0.68 -0.75 4.32 4.47 3dv6A1 LYS 39 HB2 -0.01 -0.08 0.02 -0.04 1.87 1.76 3dv6A1 LYS 39 HB3 -0.00 0.05 0.07 -0.04 1.79 1.88 3dv6A1 LYS 39 HG2 0.00 0.26 0.02 -0.04 1.46 1.70 3dv6A1 LYS 39 HG3 -0.02 -0.10 -0.03 -0.04 1.46 1.27 3dv6A1 LYS 39 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.59 3dv6A1 LYS 39 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 3dv6A1 LYS 39 HE2 0.03 -0.13 0.03 -0.04 2.99 2.88 3dv6A1 LYS 39 HE3 0.05 0.47 0.09 -0.04 2.99 3.56 3dv6A1 PRO 40 HA -0.00 -0.02 0.38 -0.51 4.44 4.29 3dv6A1 PRO 40 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 3dv6A1 PRO 40 HB3 0.00 -0.01 0.06 -0.04 2.02 2.04 3dv6A1 PRO 40 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 3dv6A1 PRO 40 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 3dv6A1 PRO 40 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 3dv6A1 PRO 40 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 3dv6A1 GLY 41 H -0.00 0.11 0.17 -0.55 8.43 8.16 3dv6A1 GLY 41 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 3dv6A1 GLY 41 HA3 -0.00 0.03 0.40 -0.51 4.01 3.92 3dv6A1 GLN 42 H -0.01 0.42 -0.29 -0.55 8.47 8.05 3dv6A1 GLN 42 HA -0.01 0.12 0.91 -0.75 4.36 4.62 3dv6A1 GLN 42 HB2 -0.01 0.08 -0.09 -0.04 2.15 2.10 3dv6A1 GLN 42 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.99 3dv6A1 GLN 42 HG2 -0.00 -0.00 -0.20 -0.04 2.40 2.15 3dv6A1 GLN 42 HG3 -0.00 0.25 -0.42 -0.04 2.39 2.18 3dv6A1 GLN 42 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3dv6A1 GLN 42 HE22 0.00 0.07 -0.09 -0.04 7.69 7.63 3dv6A1 SER 43 H -0.02 0.07 0.13 -0.55 8.46 8.10 3dv6A1 SER 43 HA -0.04 0.10 0.58 -0.75 4.49 4.37 3dv6A1 SER 43 HB2 -0.03 0.04 0.10 -0.04 3.95 4.01 3dv6A1 SER 43 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.91 3dv6A1 PRO 44 HA 0.01 0.18 0.42 -0.51 4.44 4.54 3dv6A1 PRO 44 HB2 -0.06 -0.03 -0.09 -0.04 2.28 2.06 3dv6A1 PRO 44 HB3 -0.04 -0.02 -0.07 -0.04 2.02 1.84 3dv6A1 PRO 44 HG2 -0.26 0.00 0.02 -0.04 2.03 1.75 3dv6A1 PRO 44 HG3 -0.17 0.06 0.02 -0.04 2.03 1.91 3dv6A1 PRO 44 HD2 -0.08 0.05 0.18 -0.04 3.68 3.79 3dv6A1 PRO 44 HD3 -0.09 0.16 0.23 -0.04 3.65 3.92 3dv6A1 LYS 45 H 0.10 0.41 0.25 -0.55 8.42 8.62 3dv6A1 LYS 45 HA 0.07 0.11 0.84 -0.75 4.32 4.59 3dv6A1 LYS 45 HB2 0.01 0.07 -0.04 -0.04 1.87 1.87 3dv6A1 LYS 45 HB3 0.00 0.02 0.16 -0.04 1.79 1.94 3dv6A1 LYS 45 HG2 -0.01 0.14 -0.32 -0.04 1.46 1.23 3dv6A1 LYS 45 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 3dv6A1 LYS 45 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 3dv6A1 LYS 45 HD3 -0.05 -0.05 -0.08 -0.04 1.68 1.46 3dv6A1 LYS 45 HE2 -0.05 0.10 -0.08 -0.04 2.99 2.93 3dv6A1 LYS 45 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 3dv6A1 LEU 46 H 0.09 0.15 0.09 -0.55 8.37 8.16 3dv6A1 LEU 46 HA -0.19 0.07 0.61 -0.75 4.35 4.09 3dv6A1 LEU 46 HB2 0.07 -0.01 0.04 -0.04 1.64 1.70 3dv6A1 LEU 46 HB3 -0.01 0.00 0.09 -0.04 1.64 1.69 3dv6A1 LEU 46 HG -0.07 0.01 -0.50 -0.04 1.64 1.05 3dv6A1 LEU 46 HD13 -0.48 0.05 -0.07 -0.04 0.93 0.39 3dv6A1 LEU 46 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 3dv6A1 LEU 47 H -0.14 0.64 0.43 -0.55 8.37 8.75 3dv6A1 LEU 47 HA -0.14 0.16 0.81 -0.75 4.35 4.43 3dv6A1 LEU 47 HB2 0.02 0.02 -0.11 -0.04 1.64 1.52 3dv6A1 LEU 47 HB3 -0.05 -0.02 -0.13 -0.04 1.64 1.41 3dv6A1 LEU 47 HG -0.71 0.01 -0.06 -0.04 1.64 0.83 3dv6A1 LEU 47 HD13 -0.26 0.01 -0.16 -0.04 0.93 0.48 3dv6A1 LEU 47 HD23 -0.15 -0.01 -0.21 -0.04 0.89 0.48 3dv6A1 ILE 48 H -0.02 0.33 0.29 -0.55 8.25 8.30 3dv6A1 ILE 48 HA -0.09 0.32 0.92 -0.75 4.18 4.57 3dv6A1 ILE 48 HB 0.24 -0.14 -0.07 -0.04 1.89 1.88 3dv6A1 ILE 48 HG12 -0.04 0.11 -0.29 -0.04 1.49 1.23 3dv6A1 ILE 48 HG13 -0.03 -0.12 -0.64 -0.04 1.21 0.37 3dv6A1 ILE 48 HG23 0.07 0.02 -0.59 -0.04 0.93 0.39 3dv6A1 ILE 48 HD13 -0.04 0.00 -0.32 -0.04 0.88 0.48 3dv6A1 TYR 49 H -0.43 0.73 0.20 -0.55 8.29 8.24 3dv6A1 TYR 49 HA -0.14 0.16 0.87 -0.75 4.56 4.70 3dv6A1 TYR 49 HB2 -0.49 -0.08 0.10 -0.04 3.06 2.54 3dv6A1 TYR 49 HB3 -0.30 0.02 -0.05 -0.04 2.98 2.60 3dv6A1 TYR 49 HD2 -1.12 -0.04 -0.19 -0.04 7.15 5.76 3dv6A1 TYR 49 HE2 -0.87 -0.03 -0.08 -0.04 6.85 5.83 3dv6A1 TRP 50 H 0.14 0.13 0.14 -0.55 7.97 7.84 3dv6A1 TRP 50 HA -0.08 0.25 0.49 -0.75 4.62 4.53 3dv6A1 TRP 50 HB2 -0.06 0.06 0.08 -0.04 3.23 3.27 3dv6A1 TRP 50 HB3 -0.02 -0.03 0.32 -0.04 3.23 3.46 3dv6A1 TRP 50 HD1 -0.27 0.02 0.04 -0.04 7.22 6.97 3dv6A1 TRP 50 HE1 -0.25 0.02 -0.03 -0.04 10.20 9.90 3dv6A1 TRP 50 HE3 0.04 0.01 0.01 -0.04 7.59 7.61 3dv6A1 TRP 50 HZ2 -0.05 0.00 -0.02 -0.04 7.44 7.33 3dv6A1 TRP 50 HZ3 0.10 0.01 -0.00 -0.04 7.13 7.20 3dv6A1 TRP 50 HH2 0.04 0.01 -0.01 -0.04 7.19 7.18 3dv6A1 ALA 51 H 0.09 0.55 -0.25 -0.55 8.40 8.24 3dv6A1 ALA 51 HA 0.12 -0.01 0.15 -0.75 4.34 3.84 3dv6A1 ALA 51 HB3 0.29 0.03 -0.15 -0.04 1.41 1.53 3dv6A1 SER 52 H 0.13 0.40 -0.24 -0.55 8.46 8.20 3dv6A1 SER 52 HA 0.09 0.14 0.93 -0.75 4.49 4.90 3dv6A1 SER 52 HB2 0.06 0.04 0.16 -0.04 3.95 4.17 3dv6A1 SER 52 HB3 0.13 -0.05 -0.19 -0.04 3.93 3.77 3dv6A1 THR 53 H -0.06 0.33 0.08 -0.55 8.28 8.08 3dv6A1 THR 53 HA -0.13 0.06 0.60 -0.75 4.39 4.17 3dv6A1 THR 53 HB -0.95 0.00 0.09 -0.04 4.32 3.42 3dv6A1 THR 53 HG23 -0.50 0.02 -0.11 -0.04 1.22 0.60 3dv6A1 ARG 54 H -0.11 0.15 0.26 -0.55 8.46 8.21 3dv6A1 ARG 54 HA -0.09 0.12 0.63 -0.75 4.34 4.24 3dv6A1 ARG 54 HB2 -0.04 -0.10 0.18 -0.04 1.90 1.90 3dv6A1 ARG 54 HB3 -0.02 0.12 -0.01 -0.04 1.80 1.85 3dv6A1 ARG 54 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 3dv6A1 ARG 54 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 3dv6A1 ARG 54 HD2 0.04 0.07 -0.14 -0.04 3.22 3.15 3dv6A1 ARG 54 HD3 0.07 0.30 0.11 -0.04 3.22 3.67 3dv6A1 GLU 55 H -0.05 0.71 0.30 -0.55 8.60 9.01 3dv6A1 GLU 55 HA 0.15 -0.01 0.59 -0.75 4.29 4.27 3dv6A1 GLU 55 HB2 0.09 -0.12 -0.17 -0.04 2.09 1.85 3dv6A1 GLU 55 HB3 -0.01 0.17 -0.01 -0.04 1.99 2.10 3dv6A1 GLU 55 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 3dv6A1 GLU 55 HG3 0.00 0.25 -0.19 -0.04 2.34 2.36 3dv6A1 SER 56 H 0.04 0.06 0.12 -0.55 8.46 8.14 3dv6A1 SER 56 HA 0.01 0.02 0.41 -0.75 4.49 4.17 3dv6A1 SER 56 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 3dv6A1 SER 56 HB3 0.01 -0.00 0.07 -0.04 3.93 3.96 3dv6A1 GLY 57 H 0.01 0.11 0.15 -0.55 8.43 8.15 3dv6A1 GLY 57 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 3dv6A1 GLY 57 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 3dv6A1 VAL 58 H 0.00 0.53 -0.37 -0.55 8.24 7.85 3dv6A1 VAL 58 HA 0.00 0.06 0.51 -0.75 4.13 3.96 3dv6A1 VAL 58 HB -0.02 0.04 0.15 -0.04 2.12 2.25 3dv6A1 VAL 58 HG13 -0.13 0.02 -0.04 -0.04 0.97 0.78 3dv6A1 VAL 58 HG23 -0.08 0.02 0.04 -0.04 0.95 0.89 3dv6A1 PRO 59 HA 0.08 0.04 0.41 -0.51 4.44 4.45 3dv6A1 PRO 59 HB2 0.20 -0.08 0.02 -0.04 2.28 2.37 3dv6A1 PRO 59 HB3 0.08 0.02 0.12 -0.04 2.02 2.20 3dv6A1 PRO 59 HG2 0.27 0.00 0.06 -0.04 2.03 2.33 3dv6A1 PRO 59 HG3 0.11 0.08 0.11 -0.04 2.03 2.29 3dv6A1 PRO 59 HD2 0.23 0.07 0.18 -0.04 3.68 4.12 3dv6A1 PRO 59 HD3 0.08 0.26 0.31 -0.04 3.65 4.27 3dv6A1 ASP 60 H 0.04 0.11 0.18 -0.55 8.40 8.18 3dv6A1 ASP 60 HA 0.04 0.21 0.42 -0.75 4.63 4.55 3dv6A1 ASP 60 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.68 3dv6A1 ASP 60 HB3 0.00 0.03 0.14 -0.04 2.70 2.84 3dv6A1 ARG 61 H -0.01 -0.03 -0.50 -0.55 8.46 7.37 3dv6A1 ARG 61 HA -0.11 0.09 0.42 -0.75 4.34 3.98 3dv6A1 ARG 61 HB2 -0.23 0.18 -0.05 -0.04 1.90 1.75 3dv6A1 ARG 61 HB3 -0.12 -0.03 0.05 -0.04 1.80 1.65 3dv6A1 ARG 61 HG2 -0.15 -0.09 -0.09 -0.04 1.67 1.29 3dv6A1 ARG 61 HG3 -0.81 0.03 -0.35 -0.04 1.67 0.49 3dv6A1 ARG 61 HD2 -0.32 -0.02 -0.37 -0.04 3.22 2.47 3dv6A1 ARG 61 HD3 -0.15 0.08 -0.07 -0.04 3.22 3.04 3dv6A1 PHE 62 H 0.13 0.35 -0.38 -0.55 8.34 7.88 3dv6A1 PHE 62 HA -0.13 0.24 0.91 -0.75 4.62 4.89 3dv6A1 PHE 62 HB2 -0.05 0.12 0.05 -0.04 3.15 3.23 3dv6A1 PHE 62 HB3 -0.10 -0.05 -0.12 -0.04 3.06 2.74 3dv6A1 PHE 62 HD2 -0.09 0.10 -0.08 -0.04 7.28 7.17 3dv6A1 PHE 62 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 3dv6A1 PHE 62 HZ 0.11 -0.01 -0.12 -0.04 7.32 7.26 3dv6A1 THR 63 H -0.08 0.61 0.28 -0.55 8.28 8.55 3dv6A1 THR 63 HA -0.01 0.20 0.91 -0.75 4.39 4.74 3dv6A1 THR 63 HB -0.06 -0.12 0.07 -0.04 4.32 4.18 3dv6A1 THR 63 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 3dv6A1 GLY 64 H -0.01 0.23 0.15 -0.55 8.43 8.25 3dv6A1 GLY 64 HA2 -0.10 0.20 1.06 -0.51 4.01 4.66 3dv6A1 GLY 64 HA3 0.07 0.16 0.45 -0.51 4.01 4.18 3dv6A1 SER 65 H 0.17 0.57 0.40 -0.55 8.46 9.05 3dv6A1 SER 65 HA 0.13 0.12 0.54 -0.75 4.49 4.53 3dv6A1 SER 65 HB2 0.06 -0.09 0.11 -0.04 3.95 3.99 3dv6A1 SER 65 HB3 0.04 0.10 -0.16 -0.04 3.93 3.87 3dv6A1 GLY 66 H 0.11 0.13 0.16 -0.55 8.43 8.28 3dv6A1 GLY 66 HA2 0.00 0.00 0.40 -0.51 4.01 3.91 3dv6A1 GLY 66 HA3 0.09 0.22 1.09 -0.51 4.01 4.90 3dv6A1 SER 67 H -0.41 0.62 0.31 -0.55 8.46 8.44 3dv6A1 SER 67 HA 0.19 0.05 0.39 -0.75 4.49 4.37 3dv6A1 SER 67 HB2 0.09 -0.07 0.07 -0.04 3.95 4.00 3dv6A1 SER 67 HB3 0.09 0.23 -0.22 -0.04 3.93 3.98 3dv6A1 GLY 68 H 0.18 0.14 0.05 -0.55 8.43 8.25 3dv6A1 GLY 68 HA2 0.06 -0.06 0.41 -0.51 4.01 3.92 3dv6A1 GLY 68 HA3 -0.10 0.11 0.44 -0.51 4.01 3.95 3dv6A1 THR 69 H -0.18 0.20 0.33 -0.55 8.28 8.09 3dv6A1 THR 69 HA 0.03 0.20 0.87 -0.75 4.39 4.74 3dv6A1 THR 69 HB -0.01 0.29 0.15 -0.04 4.32 4.71 3dv6A1 THR 69 HG23 -0.02 -0.01 -0.48 -0.04 1.22 0.66 3dv6A1 ASP 70 H -0.45 0.39 0.17 -0.55 8.40 7.96 3dv6A1 ASP 70 HA -0.08 0.26 1.16 -0.75 4.63 5.22 3dv6A1 ASP 70 HB2 -0.15 -0.03 0.21 -0.04 2.71 2.70 3dv6A1 ASP 70 HB3 -0.07 0.05 0.03 -0.04 2.70 2.67 3dv6A1 PHE 71 H 0.17 0.71 0.36 -0.55 8.34 9.03 3dv6A1 PHE 71 HA 0.17 0.20 1.09 -0.75 4.62 5.32 3dv6A1 PHE 71 HB2 0.14 -0.01 -0.03 -0.04 3.15 3.21 3dv6A1 PHE 71 HB3 0.33 0.07 -0.02 -0.04 3.06 3.40 3dv6A1 PHE 71 HD2 0.10 0.14 -0.36 -0.04 7.28 7.12 3dv6A1 PHE 71 HE2 0.09 0.06 -0.36 -0.04 7.38 7.13 3dv6A1 PHE 71 HZ 0.11 -0.12 -0.34 -0.04 7.32 6.93 3dv6A1 THR 72 H 0.46 0.69 0.40 -0.55 8.28 9.28 3dv6A1 THR 72 HA 0.34 0.22 1.05 -0.75 4.39 5.25 3dv6A1 THR 72 HB 0.03 0.02 -0.02 -0.04 4.32 4.30 3dv6A1 THR 72 HG23 0.10 -0.03 -0.31 -0.04 1.22 0.94 3dv6A1 LEU 73 H -0.32 0.56 0.31 -0.55 8.37 8.37 3dv6A1 LEU 73 HA -0.61 0.29 1.02 -0.75 4.35 4.30 3dv6A1 LEU 73 HB2 -3.16 -0.03 -0.07 -0.04 1.64 -1.66 3dv6A1 LEU 73 HB3 -1.45 -0.03 0.04 -0.04 1.64 0.16 3dv6A1 LEU 73 HG -0.51 -0.01 -0.46 -0.04 1.64 0.62 3dv6A1 LEU 73 HD13 -0.37 0.03 -0.15 -0.04 0.93 0.40 3dv6A1 LEU 73 HD23 -0.42 -0.02 -0.19 -0.04 0.89 0.22 3dv6A1 THR 74 H -0.24 0.73 0.31 -0.55 8.28 8.53 3dv6A1 THR 74 HA -0.19 0.28 1.15 -0.75 4.39 4.87 3dv6A1 THR 74 HB -0.11 0.02 0.12 -0.04 4.32 4.31 3dv6A1 THR 74 HG23 -0.11 -0.01 -0.15 -0.04 1.22 0.91 3dv6A1 ILE 75 H -0.21 0.60 0.26 -0.55 8.25 8.36 3dv6A1 ILE 75 HA -0.38 0.45 0.99 -0.75 4.18 4.48 3dv6A1 ILE 75 HB -0.26 -0.09 0.14 -0.04 1.89 1.63 3dv6A1 ILE 75 HG12 -0.52 0.03 -0.18 -0.04 1.49 0.78 3dv6A1 ILE 75 HG13 -0.31 -0.07 -0.53 -0.04 1.21 0.26 3dv6A1 ILE 75 HG23 -0.53 -0.02 -0.32 -0.04 0.93 0.02 3dv6A1 ILE 75 HD13 -0.41 -0.00 -0.15 -0.04 0.88 0.27 3dv6A1 ASN 76 H -0.21 0.75 0.12 -0.55 8.53 8.64 3dv6A1 ASN 76 HA -0.11 -0.02 0.68 -0.75 4.76 4.55 3dv6A1 ASN 76 HB2 -0.10 0.04 0.19 -0.04 2.88 2.97 3dv6A1 ASN 76 HB3 -0.08 -0.02 0.03 -0.04 2.79 2.68 3dv6A1 ASN 76 HD21 -0.06 -0.01 -0.07 -0.04 7.03 6.85 3dv6A1 ASN 76 HD22 -0.06 -0.02 -0.03 -0.04 7.74 7.59 3dv6A1 GLY 77 H -0.11 0.24 -0.05 -0.55 8.43 7.97 3dv6A1 GLY 77 HA2 -0.07 0.25 0.08 -0.51 4.01 3.76 3dv6A1 GLY 77 HA3 -0.08 0.09 0.62 -0.51 4.01 4.13 3dv6A1 VAL 78 H -0.09 0.65 0.05 -0.55 8.24 8.30 3dv6A1 VAL 78 HA -0.14 0.02 0.17 -0.75 4.13 3.42 3dv6A1 VAL 78 HB -0.05 -0.04 0.06 -0.04 2.12 2.04 3dv6A1 VAL 78 HG13 -0.02 -0.02 -0.32 -0.04 0.97 0.57 3dv6A1 VAL 78 HG23 -0.11 0.06 -0.02 -0.04 0.95 0.83 3dv6A1 GLN 79 H -0.05 0.14 0.15 -0.55 8.47 8.16 3dv6A1 GLN 79 HA -0.01 0.18 0.89 -0.75 4.36 4.66 3dv6A1 GLN 79 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 3dv6A1 GLN 79 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 3dv6A1 GLN 79 HG2 -0.05 0.22 -0.06 -0.04 2.40 2.47 3dv6A1 GLN 79 HG3 -0.01 -0.00 0.01 -0.04 2.39 2.35 3dv6A1 GLN 79 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.82 3dv6A1 GLN 79 HE22 -0.04 0.19 -0.32 -0.04 7.69 7.48 3dv6A1 ALA 80 H 0.01 0.19 0.15 -0.55 8.40 8.20 3dv6A1 ALA 80 HA 0.02 0.10 0.35 -0.75 4.34 4.06 3dv6A1 ALA 80 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 3dv6A1 GLU 81 H 0.04 0.03 -0.20 -0.55 8.60 7.92 3dv6A1 GLU 81 HA 0.05 0.10 0.35 -0.75 4.29 4.03 3dv6A1 GLU 81 HB2 0.07 -0.07 -0.02 -0.04 2.09 2.03 3dv6A1 GLU 81 HB3 0.08 0.08 -0.04 -0.04 1.99 2.07 3dv6A1 GLU 81 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 3dv6A1 GLU 81 HG3 0.04 0.04 0.04 -0.04 2.34 2.41 3dv6A1 ASP 82 H 0.08 0.37 -0.65 -0.55 8.40 7.66 3dv6A1 ASP 82 HA 0.27 0.09 0.27 -0.75 4.63 4.51 3dv6A1 ASP 82 HB2 0.08 0.12 -0.02 -0.04 2.71 2.85 3dv6A1 ASP 82 HB3 0.24 -0.01 -0.00 -0.04 2.70 2.89 3dv6A1 LEU 83 H 0.08 0.35 -0.35 -0.55 8.37 7.90 3dv6A1 LEU 83 HA 0.11 0.09 0.44 -0.75 4.35 4.23 3dv6A1 LEU 83 HB2 0.05 0.01 0.16 -0.04 1.64 1.82 3dv6A1 LEU 83 HB3 0.04 -0.02 0.15 -0.04 1.64 1.77 3dv6A1 LEU 83 HG 0.05 0.21 0.23 -0.04 1.64 2.09 3dv6A1 LEU 83 HD13 0.03 -0.04 0.12 -0.04 0.93 0.99 3dv6A1 LEU 83 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 3dv6A1 ALA 84 H 0.11 0.39 0.42 -0.55 8.40 8.77 3dv6A1 ALA 84 HA -0.04 0.04 0.57 -0.75 4.34 4.15 3dv6A1 ALA 84 HB3 -0.29 0.04 -0.42 -0.04 1.41 0.71 3dv6A1 VAL 85 H -0.10 0.48 0.25 -0.55 8.24 8.32 3dv6A1 VAL 85 HA -0.03 0.24 1.02 -0.75 4.13 4.60 3dv6A1 VAL 85 HB -0.08 0.01 0.13 -0.04 2.12 2.14 3dv6A1 VAL 85 HG13 -0.63 -0.01 -0.29 -0.04 0.97 0.00 3dv6A1 VAL 85 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 3dv6A1 TYR 86 H 0.15 0.74 0.28 -0.55 8.29 8.90 3dv6A1 TYR 86 HA 0.16 0.41 1.12 -0.75 4.56 5.50 3dv6A1 TYR 86 HB2 0.16 -0.02 0.12 -0.04 3.06 3.28 3dv6A1 TYR 86 HB3 0.35 -0.03 -0.07 -0.04 2.98 3.19 3dv6A1 TYR 86 HD2 0.09 0.05 -0.15 -0.04 7.15 7.11 3dv6A1 TYR 86 HE2 0.08 0.03 -0.09 -0.04 6.85 6.83 3dv6A1 TYR 87 H 0.43 0.47 0.23 -0.55 8.29 8.87 3dv6A1 TYR 87 HA 0.19 0.04 0.87 -0.75 4.56 4.90 3dv6A1 TYR 87 HB2 0.23 -0.05 0.03 -0.04 3.06 3.23 3dv6A1 TYR 87 HB3 0.27 0.09 -0.03 -0.04 2.98 3.27 3dv6A1 TYR 87 HD2 0.02 0.10 -0.18 -0.04 7.15 7.05 3dv6A1 TYR 87 HE2 -0.06 0.09 -0.16 -0.04 6.85 6.67 3dv6A1 CYS 88 H 0.03 0.07 0.18 -0.55 8.50 8.22 3dv6A1 CYS 88 HA -0.56 0.41 1.01 -0.75 4.58 4.69 3dv6A1 CYS 88 HB2 -0.82 -0.00 -0.03 -0.04 2.97 2.07 3dv6A1 CYS 88 HB3 -1.77 0.04 -0.05 -0.04 2.97 1.15 3dv6A1 LYS 89 H -0.24 0.45 0.28 -0.55 8.42 8.36 3dv6A1 LYS 89 HA -0.15 0.32 1.00 -0.75 4.32 4.74 3dv6A1 LYS 89 HB2 -0.11 -0.01 -0.29 -0.04 1.87 1.41 3dv6A1 LYS 89 HB3 0.10 -0.07 -0.04 -0.04 1.79 1.75 3dv6A1 LYS 89 HG2 -0.41 0.16 -0.18 -0.04 1.46 0.98 3dv6A1 LYS 89 HG3 -1.58 -0.07 -0.33 -0.04 1.46 -0.56 3dv6A1 LYS 89 HD2 -0.47 -0.01 -0.17 -0.04 1.69 1.00 3dv6A1 LYS 89 HD3 -0.40 -0.03 -0.19 -0.04 1.68 1.03 3dv6A1 LYS 89 HE2 -0.05 -0.09 -0.37 -0.04 2.99 2.44 3dv6A1 LYS 89 HE3 -0.09 0.11 -0.44 -0.04 2.99 2.53 3dv6A1 GLN 90 H -0.12 0.51 0.29 -0.55 8.47 8.60 3dv6A1 GLN 90 HA -0.06 0.24 0.95 -0.75 4.36 4.74 3dv6A1 GLN 90 HB2 0.04 -0.06 0.13 -0.04 2.15 2.22 3dv6A1 GLN 90 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 3dv6A1 GLN 90 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 3dv6A1 GLN 90 HG3 -0.06 -0.02 0.25 -0.04 2.39 2.52 3dv6A1 GLN 90 HE21 0.01 0.64 -0.21 -0.04 6.97 7.37 3dv6A1 GLN 90 HE22 -0.02 -0.00 -0.24 -0.04 7.69 7.39 3dv6A1 SER 91 H 0.12 0.61 0.24 -0.55 8.46 8.89 3dv6A1 SER 91 HA 0.04 0.45 0.77 -0.75 4.49 5.00 3dv6A1 SER 91 HB2 0.11 0.02 0.12 -0.04 3.95 4.15 3dv6A1 SER 91 HB3 0.03 0.00 -0.12 -0.04 3.93 3.80 3dv6A1 TYR 92 H 0.22 0.06 0.05 -0.55 8.29 8.06 3dv6A1 TYR 92 HA -0.20 0.06 0.57 -0.75 4.56 4.23 3dv6A1 TYR 92 HB2 0.04 -0.04 0.19 -0.04 3.06 3.22 3dv6A1 TYR 92 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.98 3dv6A1 TYR 92 HD2 -0.10 0.01 -0.13 -0.04 7.15 6.90 3dv6A1 TYR 92 HE2 -0.08 -0.02 -0.29 -0.04 6.85 6.41 3dv6A1 ASN 93 H 0.10 0.12 -0.28 -0.55 8.53 7.93 3dv6A1 ASN 93 HA -0.06 0.13 0.72 -0.75 4.76 4.79 3dv6A1 ASN 93 HB2 0.10 0.01 -0.21 -0.04 2.88 2.74 3dv6A1 ASN 93 HB3 0.07 -0.03 0.03 -0.04 2.79 2.82 3dv6A1 ASN 93 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 3dv6A1 ASN 93 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.69 3dv6A1 LEU 94 H -0.02 0.12 0.00 -0.55 8.37 7.92 3dv6A1 LEU 94 HA -0.02 0.02 0.27 -0.75 4.35 3.87 3dv6A1 LEU 94 HB2 -0.01 0.22 0.19 -0.04 1.64 2.00 3dv6A1 LEU 94 HB3 -0.02 -0.06 0.24 -0.04 1.64 1.76 3dv6A1 LEU 94 HG -0.01 -0.05 -0.18 -0.04 1.64 1.35 3dv6A1 LEU 94 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 3dv6A1 LEU 94 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.87 3dv6A1 ARG 95 H -0.04 0.19 0.20 -0.55 8.46 8.26 3dv6A1 ARG 95 HA -0.09 0.40 0.70 -0.75 4.34 4.60 3dv6A1 ARG 95 HB2 -0.13 -0.07 0.01 -0.04 1.90 1.66 3dv6A1 ARG 95 HB3 -0.32 -0.02 -0.06 -0.04 1.80 1.36 3dv6A1 ARG 95 HG2 -0.12 -0.05 -0.09 -0.04 1.67 1.36 3dv6A1 ARG 95 HG3 -0.07 0.16 0.08 -0.04 1.67 1.80 3dv6A1 ARG 95 HD2 -0.03 -0.13 -0.72 -0.04 3.22 2.29 3dv6A1 ARG 95 HD3 -0.05 -0.04 -0.17 -0.04 3.22 2.93 3dv6A1 THR 96 H -0.17 0.47 0.24 -0.55 8.28 8.28 3dv6A1 THR 96 HA -0.08 0.13 0.77 -0.75 4.39 4.46 3dv6A1 THR 96 HB -0.03 -0.14 0.11 -0.04 4.32 4.21 3dv6A1 THR 96 HG23 0.02 0.10 0.07 -0.04 1.22 1.37 3dv6A1 PHE 97 H 0.08 0.16 0.16 -0.55 8.34 8.19 3dv6A1 PHE 97 HA -0.01 0.15 1.03 -0.75 4.62 5.03 3dv6A1 PHE 97 HB2 -0.08 -0.03 0.13 -0.04 3.15 3.13 3dv6A1 PHE 97 HB3 -0.03 0.16 0.07 -0.04 3.06 3.22 3dv6A1 PHE 97 HD2 -0.10 0.02 -0.09 -0.04 7.28 7.07 3dv6A1 PHE 97 HE2 -0.59 -0.01 -0.13 -0.04 7.38 6.61 3dv6A1 PHE 97 HZ -0.48 -0.01 -0.12 -0.04 7.32 6.67 3dv6A1 GLY 98 H 0.18 0.72 0.34 -0.55 8.43 9.13 3dv6A1 GLY 98 HA2 0.10 0.23 0.69 -0.51 4.01 4.52 3dv6A1 GLY 98 HA3 0.11 -0.11 0.35 -0.51 4.01 3.85 3dv6A1 GLY 99 H 0.11 0.10 0.21 -0.55 8.43 8.30 3dv6A1 GLY 99 HA2 0.15 0.11 0.44 -0.51 4.01 4.20 3dv6A1 GLY 99 HA3 0.09 0.02 0.40 -0.51 4.01 4.01 3dv6A1 GLY 100 H 0.08 -0.11 -0.21 -0.55 8.43 7.64 3dv6A1 GLY 100 HA2 -0.39 0.06 0.18 -0.51 4.01 3.35 3dv6A1 GLY 100 HA3 -0.41 0.18 0.64 -0.51 4.01 3.91 3dv6A1 THR 101 H -0.02 0.42 0.18 -0.55 8.28 8.32 3dv6A1 THR 101 HA 0.04 0.41 0.81 -0.75 4.39 4.90 3dv6A1 THR 101 HB 0.19 -0.07 0.11 -0.04 4.32 4.51 3dv6A1 THR 101 HG23 0.07 -0.01 -0.36 -0.04 1.22 0.88 3dv6A1 LYS 102 H 0.03 0.66 0.26 -0.55 8.42 8.82 3dv6A1 LYS 102 HA 0.04 0.12 0.92 -0.75 4.32 4.66 3dv6A1 LYS 102 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 3dv6A1 LYS 102 HB3 0.02 -0.04 0.22 -0.04 1.79 1.96 3dv6A1 LYS 102 HG2 0.03 -0.06 -0.26 -0.04 1.46 1.13 3dv6A1 LYS 102 HG3 0.02 0.07 -0.12 -0.04 1.46 1.39 3dv6A1 LYS 102 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 3dv6A1 LYS 102 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 3dv6A1 LYS 102 HE2 0.02 0.01 -0.10 -0.04 2.99 2.87 3dv6A1 LYS 102 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 3dv6A1 LEU 103 H 0.14 0.84 0.43 -0.55 8.37 9.23 3dv6A1 LEU 103 HA 0.07 0.17 1.00 -0.75 4.35 4.83 3dv6A1 LEU 103 HB2 0.14 -0.03 -0.03 -0.04 1.64 1.67 3dv6A1 LEU 103 HB3 0.34 0.09 0.24 -0.04 1.64 2.27 3dv6A1 LEU 103 HG 0.08 -0.04 -0.39 -0.04 1.64 1.25 3dv6A1 LEU 103 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 3dv6A1 LEU 103 HD23 0.04 0.03 -0.16 -0.04 0.89 0.76 3dv6A1 GLU 104 H 0.04 0.73 0.39 -0.55 8.60 9.21 3dv6A1 GLU 104 HA 0.04 0.14 0.93 -0.75 4.29 4.64 3dv6A1 GLU 104 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 3dv6A1 GLU 104 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 3dv6A1 GLU 104 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 3dv6A1 GLU 104 HG3 0.03 -0.02 -0.25 -0.04 2.34 2.06 3dv6A1 LEU 105 H 0.02 0.26 0.20 -0.55 8.37 8.30 3dv6A1 LEU 105 HA 0.01 0.48 0.91 -0.75 4.35 4.99 3dv6A1 LEU 105 HB2 0.01 -0.07 -0.08 -0.04 1.64 1.47 3dv6A1 LEU 105 HB3 0.01 0.02 -0.10 -0.04 1.64 1.53 3dv6A1 LEU 105 HG 0.03 -0.10 -0.11 -0.04 1.64 1.43 3dv6A1 LEU 105 HD13 0.03 0.00 0.04 -0.04 0.93 0.97 3dv6A1 LEU 105 HD23 0.04 0.02 -0.40 -0.04 0.89 0.51 3dv6A1 LYS 106 H 0.00 0.50 0.08 -0.55 8.42 8.45 3dv6A1 LYS 106 HA 0.01 0.25 0.62 -0.75 4.32 4.44 3dv6A1 LYS 106 HB2 0.00 0.01 0.03 -0.04 1.87 1.88 3dv6A1 LYS 106 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 3dv6A1 LYS 106 HG2 0.00 0.04 -0.17 -0.04 1.46 1.29 3dv6A1 LYS 106 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.30 3dv6A1 LYS 106 HD2 0.00 0.00 -0.18 -0.04 1.69 1.48 3dv6A1 LYS 106 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 3dv6A1 LYS 106 HE2 0.01 0.04 -0.26 -0.04 2.99 2.74 3dv6A1 LYS 106 HE3 0.01 -0.03 -0.24 -0.04 2.99 2.69