============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 3 0.900 69.831 63.420 8.175 -99.200 -91.000 PHE 5 1.000 70.108 52.302 9.351 -99.200 -91.000 HIS 6 0.900 68.386 57.051 12.287 -99.200 -91.000 PHE 16 1.000 54.066 48.413 3.673 -99.200 -91.000 PHE 24 1.000 59.059 47.451 5.533 -99.200 -91.000 PHE 36 1.000 58.692 56.052 16.215 -99.200 -91.000 PHE 55 1.000 55.783 51.817 25.003 -99.200 -91.000 TYR 59 0.840 52.085 54.083 13.760 -99.200 -91.000 TYR 61 0.840 50.406 53.884 7.132 -99.200 -91.000 PHE 71 1.000 51.735 45.035 12.686 -99.200 -91.000 TYR 74 0.840 57.801 52.684 20.061 -99.200 -91.000 PHE 80 1.000 59.980 65.049 24.449 -99.200 -91.000 TYR 82 0.840 60.085 58.177 20.386 -99.200 -91.000 TRP 93 1.040 43.403 42.437 0.849 -99.200 -91.000 TRP6 93 1.020 45.524 41.431 1.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df6A1 ASP 2 HA -0.00 0.06 0.19 -0.75 4.63 4.12 3df6A1 ASP 2 HB2 0.02 -0.16 0.16 -0.04 2.71 2.69 3df6A1 ASP 2 HB3 0.01 0.11 0.09 -0.04 2.70 2.87 3df6A1 THR 3 H 0.01 0.16 0.14 -0.55 8.28 8.04 3df6A1 THR 3 HA -0.01 0.12 0.37 -0.75 4.39 4.11 3df6A1 THR 3 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 3df6A1 THR 3 HG23 -0.18 0.02 0.03 -0.04 1.22 1.05 3df6A1 HIS 4 H 0.08 0.12 0.00 -0.55 8.41 8.07 3df6A1 HIS 4 HA -0.04 0.09 0.56 -0.75 4.63 4.48 3df6A1 HIS 4 HB2 0.00 0.02 0.11 -0.04 3.26 3.35 3df6A1 HIS 4 HB3 -0.00 0.01 0.06 -0.04 3.20 3.22 3df6A1 HIS 4 HD2 0.01 0.02 -0.17 -0.04 6.97 6.78 3df6A1 HIS 4 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 3df6A1 GLU 5 H 0.06 0.11 -0.28 -0.55 8.60 7.94 3df6A1 GLU 5 HA -0.08 0.06 0.51 -0.75 4.29 4.02 3df6A1 GLU 5 HB2 0.04 0.24 0.08 -0.04 2.09 2.41 3df6A1 GLU 5 HB3 0.03 0.02 -0.01 -0.04 1.99 1.98 3df6A1 GLU 5 HG2 0.10 -0.11 -0.01 -0.04 2.34 2.27 3df6A1 GLU 5 HG3 0.04 0.07 0.01 -0.04 2.34 2.42 3df6A1 PHE 6 H 0.09 0.55 -0.04 -0.55 8.34 8.39 3df6A1 PHE 6 HA -0.04 0.05 0.46 -0.75 4.62 4.34 3df6A1 PHE 6 HB2 -0.06 0.08 0.06 -0.04 3.15 3.20 3df6A1 PHE 6 HB3 -0.17 -0.01 0.17 -0.04 3.06 3.01 3df6A1 PHE 6 HD2 -0.01 -0.03 0.02 -0.04 7.28 7.22 3df6A1 PHE 6 HE2 0.06 0.01 -0.06 -0.04 7.38 7.35 3df6A1 PHE 6 HZ 0.06 0.04 -0.06 -0.04 7.32 7.32 3df6A1 HIS 7 H -0.21 0.59 -0.11 -0.55 8.41 8.14 3df6A1 HIS 7 HA -0.40 0.02 0.39 -0.75 4.63 3.89 3df6A1 HIS 7 HB2 -0.12 0.05 0.16 -0.04 3.26 3.31 3df6A1 HIS 7 HB3 -0.14 -0.06 0.05 -0.04 3.20 3.00 3df6A1 HIS 7 HD2 -0.59 -0.01 -0.17 -0.04 6.97 6.16 3df6A1 HIS 7 HE1 0.07 0.17 0.01 -0.04 7.75 7.96 3df6A1 LYS 8 H -0.17 0.49 -0.20 -0.55 8.42 7.99 3df6A1 LYS 8 HA -0.12 -0.01 0.47 -0.75 4.32 3.91 3df6A1 LYS 8 HB2 -0.15 0.13 0.20 -0.04 1.87 2.01 3df6A1 LYS 8 HB3 -0.09 -0.03 -0.03 -0.04 1.79 1.60 3df6A1 LYS 8 HG2 -0.16 -0.03 0.04 -0.04 1.46 1.27 3df6A1 LYS 8 HG3 -0.51 0.05 0.07 -0.04 1.46 1.03 3df6A1 LYS 8 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.50 3df6A1 LYS 8 HD3 -0.20 -0.03 -0.06 -0.04 1.68 1.35 3df6A1 LYS 8 HE2 -0.05 0.04 -0.02 -0.04 2.99 2.92 3df6A1 LYS 8 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3df6A1 LEU 9 H -0.05 0.55 -0.17 -0.55 8.37 8.15 3df6A1 LEU 9 HA -0.05 0.00 0.58 -0.75 4.35 4.13 3df6A1 LEU 9 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 3df6A1 LEU 9 HB3 0.08 0.15 0.17 -0.04 1.64 2.00 3df6A1 LEU 9 HG -0.02 -0.08 0.01 -0.04 1.64 1.51 3df6A1 LEU 9 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 3df6A1 LEU 9 HD23 0.07 0.00 -0.22 -0.04 0.89 0.70 3df6A1 LEU 10 H -0.17 0.46 -0.11 -0.55 8.37 8.00 3df6A1 LEU 10 HA -0.14 0.02 0.39 -0.75 4.35 3.87 3df6A1 LEU 10 HB2 -0.23 0.08 0.10 -0.04 1.64 1.55 3df6A1 LEU 10 HB3 -0.18 -0.03 -0.03 -0.04 1.64 1.36 3df6A1 LEU 10 HG -0.58 0.21 0.01 -0.04 1.64 1.23 3df6A1 LEU 10 HD13 -0.49 -0.03 -0.09 -0.04 0.93 0.28 3df6A1 LEU 10 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.67 3df6A1 ILE 11 H -0.13 0.49 -0.15 -0.55 8.25 7.91 3df6A1 ILE 11 HA -0.12 0.06 0.46 -0.75 4.18 3.82 3df6A1 ILE 11 HB -0.09 0.12 0.16 -0.04 1.89 2.04 3df6A1 ILE 11 HG12 -0.12 -0.01 -0.05 -0.04 1.49 1.27 3df6A1 ILE 11 HG13 -0.13 0.05 0.06 -0.04 1.21 1.15 3df6A1 ILE 11 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.62 3df6A1 ILE 11 HD13 -0.07 -0.05 -0.05 -0.04 0.88 0.67 3df6A1 LYS 12 H -0.09 0.54 -0.14 -0.55 8.42 8.18 3df6A1 LYS 12 HA -0.07 -0.02 0.47 -0.75 4.32 3.94 3df6A1 LYS 12 HB2 -0.06 0.03 0.11 -0.04 1.87 1.91 3df6A1 LYS 12 HB3 -0.06 0.09 0.14 -0.04 1.79 1.91 3df6A1 LYS 12 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.34 3df6A1 LYS 12 HG3 -0.06 -0.02 -0.16 -0.04 1.46 1.19 3df6A1 LYS 12 HD2 -0.05 -0.08 0.09 -0.04 1.69 1.61 3df6A1 LYS 12 HD3 -0.04 0.02 0.01 -0.04 1.68 1.62 3df6A1 LYS 12 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3df6A1 LYS 12 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 3df6A1 VAL 13 H -0.13 0.66 -0.16 -0.55 8.24 8.06 3df6A1 VAL 13 HA -0.18 -0.01 0.50 -0.75 4.13 3.68 3df6A1 VAL 13 HB -0.27 0.16 0.17 -0.04 2.12 2.14 3df6A1 VAL 13 HG13 -0.85 -0.02 -0.19 -0.04 0.97 -0.13 3df6A1 VAL 13 HG23 -0.14 0.03 -0.00 -0.04 0.95 0.79 3df6A1 VAL 14 H -0.16 0.58 -0.08 -0.55 8.24 8.02 3df6A1 VAL 14 HA 0.06 -0.01 0.45 -0.75 4.13 3.88 3df6A1 VAL 14 HB -0.07 0.20 0.21 -0.04 2.12 2.42 3df6A1 VAL 14 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 3df6A1 VAL 14 HG23 0.04 0.00 -0.01 -0.04 0.95 0.94 3df6A1 ASP 15 H -0.08 0.48 -0.15 -0.55 8.40 8.11 3df6A1 ASP 15 HA -0.09 0.00 0.35 -0.75 4.63 4.14 3df6A1 ASP 15 HB2 -0.07 0.00 0.21 -0.04 2.71 2.81 3df6A1 ASP 15 HB3 -0.06 0.00 -0.02 -0.04 2.70 2.57 3df6A1 LEU 16 H -0.07 0.68 -0.13 -0.55 8.37 8.31 3df6A1 LEU 16 HA -0.05 0.01 0.46 -0.75 4.35 4.02 3df6A1 LEU 16 HB2 -0.07 0.16 0.16 -0.04 1.64 1.85 3df6A1 LEU 16 HB3 -0.03 -0.13 -0.01 -0.04 1.64 1.43 3df6A1 LEU 16 HG -0.05 0.08 0.06 -0.04 1.64 1.69 3df6A1 LEU 16 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 3df6A1 LEU 16 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 3df6A1 PHE 17 H 0.06 0.59 -0.17 -0.55 8.34 8.26 3df6A1 PHE 17 HA 0.01 0.28 0.62 -0.75 4.62 4.77 3df6A1 PHE 17 HB2 0.11 -0.11 -0.02 -0.04 3.15 3.09 3df6A1 PHE 17 HB3 0.02 0.09 0.17 -0.04 3.06 3.30 3df6A1 PHE 17 HD2 0.10 0.07 -0.22 -0.04 7.28 7.18 3df6A1 PHE 17 HE2 -0.00 0.05 -0.21 -0.04 7.38 7.18 3df6A1 PHE 17 HZ -0.01 0.15 0.05 -0.04 7.32 7.48 3df6A1 LEU 18 H -0.14 0.58 -0.04 -0.55 8.37 8.22 3df6A1 LEU 18 HA -0.64 0.08 0.43 -0.75 4.35 3.46 3df6A1 LEU 18 HB2 -0.21 0.01 0.09 -0.04 1.64 1.49 3df6A1 LEU 18 HB3 -0.30 -0.02 0.04 -0.04 1.64 1.31 3df6A1 LEU 18 HG -0.22 0.22 0.01 -0.04 1.64 1.61 3df6A1 LEU 18 HD13 -0.45 -0.01 -0.10 -0.04 0.93 0.33 3df6A1 LEU 18 HD23 -0.83 -0.01 -0.09 -0.04 0.89 -0.08 3df6A1 GLU 19 H -0.14 0.40 -0.20 -0.55 8.60 8.12 3df6A1 GLU 19 HA -0.10 0.05 0.55 -0.75 4.29 4.04 3df6A1 GLU 19 HB2 -0.07 0.02 0.12 -0.04 2.09 2.13 3df6A1 GLU 19 HB3 -0.05 -0.07 0.07 -0.04 1.99 1.90 3df6A1 GLU 19 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.25 3df6A1 GLU 19 HG3 -0.07 0.18 0.05 -0.04 2.34 2.45 3df6A1 ASP 20 H -0.19 0.42 -0.67 -0.55 8.40 7.41 3df6A1 ASP 20 HA -0.09 0.29 0.22 -0.75 4.63 4.28 3df6A1 ASP 20 HB2 -0.10 0.02 -0.23 -0.04 2.71 2.35 3df6A1 ASP 20 HB3 -0.04 0.04 0.18 -0.04 2.70 2.84 3df6A1 ARG 21 H -0.03 0.27 -0.23 -0.55 8.46 7.92 3df6A1 ARG 21 HA 0.01 0.07 0.65 -0.75 4.34 4.31 3df6A1 ARG 21 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.89 3df6A1 ARG 21 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.72 3df6A1 ARG 21 HG2 -0.01 0.03 -0.06 -0.04 1.67 1.59 3df6A1 ARG 21 HG3 -0.03 0.05 -0.06 -0.04 1.67 1.58 3df6A1 ARG 21 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3df6A1 ARG 21 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 3df6A1 ILE 22 H 0.04 0.36 -0.25 -0.55 8.25 7.85 3df6A1 ILE 22 HA 0.08 0.07 0.68 -0.75 4.18 4.26 3df6A1 ILE 22 HB 0.13 -0.01 -0.14 -0.04 1.89 1.84 3df6A1 ILE 22 HG12 0.01 0.03 -0.06 -0.04 1.49 1.42 3df6A1 ILE 22 HG13 -0.00 -0.07 -0.20 -0.04 1.21 0.90 3df6A1 ILE 22 HG23 0.16 -0.01 -0.22 -0.04 0.93 0.81 3df6A1 ILE 22 HD13 -0.13 0.02 -0.02 -0.04 0.88 0.71 3df6A1 LYS 23 H 0.12 0.12 0.02 -0.55 8.42 8.13 3df6A1 LYS 23 HA 0.11 0.14 0.33 -0.75 4.32 4.15 3df6A1 LYS 23 HB2 0.12 -0.07 0.11 -0.04 1.87 2.00 3df6A1 LYS 23 HB3 0.12 -0.03 0.04 -0.04 1.79 1.88 3df6A1 LYS 23 HG2 0.08 0.00 0.07 -0.04 1.46 1.58 3df6A1 LYS 23 HG3 0.08 -0.06 0.04 -0.04 1.46 1.48 3df6A1 LYS 23 HD2 0.07 -0.07 0.02 -0.04 1.69 1.66 3df6A1 LYS 23 HD3 0.06 0.15 -0.22 -0.04 1.68 1.63 3df6A1 LYS 23 HE2 0.04 0.05 0.03 -0.04 2.99 3.08 3df6A1 LYS 23 HE3 0.05 -0.12 0.03 -0.04 2.99 2.90 3df6A1 GLU 24 H 0.20 0.23 0.09 -0.55 8.60 8.58 3df6A1 GLU 24 HA 0.23 0.18 0.40 -0.75 4.29 4.34 3df6A1 GLU 24 HB2 0.02 0.14 0.24 -0.04 2.09 2.45 3df6A1 GLU 24 HB3 0.16 0.02 0.01 -0.04 1.99 2.13 3df6A1 GLU 24 HG2 0.12 -0.10 -0.08 -0.04 2.34 2.25 3df6A1 GLU 24 HG3 0.08 -0.01 -0.15 -0.04 2.34 2.21 3df6A1 PHE 25 H -0.34 0.59 0.38 -0.55 8.34 8.41 3df6A1 PHE 25 HA -0.03 0.09 0.62 -0.75 4.62 4.55 3df6A1 PHE 25 HB2 -0.04 0.04 0.11 -0.04 3.15 3.23 3df6A1 PHE 25 HB3 -0.03 0.06 -0.30 -0.04 3.06 2.75 3df6A1 PHE 25 HD2 -0.20 0.04 -0.19 -0.04 7.28 6.88 3df6A1 PHE 25 HE2 -0.38 0.05 -0.17 -0.04 7.38 6.84 3df6A1 PHE 25 HZ -0.15 0.03 -0.22 -0.04 7.32 6.93 3df6A1 GLU 26 H 0.11 0.35 0.15 -0.55 8.60 8.66 3df6A1 GLU 26 HA -0.29 0.23 0.70 -0.75 4.29 4.17 3df6A1 GLU 26 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 3df6A1 GLU 26 HB3 -0.06 0.05 0.14 -0.04 1.99 2.09 3df6A1 GLU 26 HG2 -0.18 0.03 0.06 -0.04 2.34 2.20 3df6A1 GLU 26 HG3 -0.10 -0.06 -0.28 -0.04 2.34 1.86 3df6A1 LYS 28 HA 0.06 0.02 0.44 -0.75 4.32 4.08 3df6A1 LYS 28 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 3df6A1 LYS 28 HB3 0.05 -0.04 0.11 -0.04 1.79 1.87 3df6A1 LYS 28 HG2 0.05 0.02 -0.19 -0.04 1.46 1.30 3df6A1 LYS 28 HG3 0.04 0.06 0.09 -0.04 1.46 1.62 3df6A1 LYS 28 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3df6A1 LYS 28 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 3df6A1 LYS 28 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3df6A1 LYS 28 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 3df6A1 LEU 29 H 0.08 0.75 0.26 -0.55 8.37 8.92 3df6A1 LEU 29 HA 0.14 0.14 0.93 -0.75 4.35 4.80 3df6A1 LEU 29 HB2 0.10 -0.02 -0.35 -0.04 1.64 1.33 3df6A1 LEU 29 HB3 0.16 -0.08 -0.12 -0.04 1.64 1.57 3df6A1 LEU 29 HG 0.11 -0.01 -0.51 -0.04 1.64 1.19 3df6A1 LEU 29 HD13 0.03 -0.03 -0.22 -0.04 0.93 0.67 3df6A1 LEU 29 HD23 0.28 0.04 -0.12 -0.04 0.89 1.05 3df6A1 ASN 30 H 0.15 0.14 0.03 -0.55 8.53 8.30 3df6A1 ASN 30 HA 0.11 0.26 0.57 -0.75 4.76 4.95 3df6A1 ASN 30 HB2 0.08 0.08 0.03 -0.04 2.88 3.02 3df6A1 ASN 30 HB3 0.08 -0.05 0.16 -0.04 2.79 2.94 3df6A1 ASN 30 HD21 0.06 -0.03 -0.02 -0.04 7.03 6.99 3df6A1 ASN 30 HD22 0.06 0.01 0.00 -0.04 7.74 7.76 3df6A1 THR 31 H 0.13 0.53 0.15 -0.55 8.28 8.54 3df6A1 THR 31 HA 0.20 0.11 0.78 -0.75 4.39 4.72 3df6A1 THR 31 HB 0.41 0.04 -0.25 -0.04 4.32 4.48 3df6A1 THR 31 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 3df6A1 THR 32 H 0.19 0.17 0.14 -0.55 8.28 8.23 3df6A1 THR 32 HA 0.11 0.29 0.88 -0.75 4.39 4.91 3df6A1 THR 32 HB 0.12 -0.03 0.10 -0.04 4.32 4.48 3df6A1 THR 32 HG23 0.07 -0.01 -0.31 -0.04 1.22 0.93 3df6A1 LEU 33 H 0.09 0.66 0.37 -0.55 8.37 8.94 3df6A1 LEU 33 HA -0.14 0.06 0.81 -0.75 4.35 4.33 3df6A1 LEU 33 HB2 0.22 0.03 0.11 -0.04 1.64 1.95 3df6A1 LEU 33 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3df6A1 LEU 33 HG -0.14 0.07 0.02 -0.04 1.64 1.55 3df6A1 LEU 33 HD13 -0.34 0.00 -0.16 -0.04 0.93 0.39 3df6A1 LEU 33 HD23 -0.78 -0.02 -0.16 -0.04 0.89 -0.11 3df6A1 ASP 34 H 0.11 0.07 0.19 -0.55 8.40 8.22 3df6A1 ASP 34 HA 0.13 0.30 0.85 -0.75 4.63 5.17 3df6A1 ASP 34 HB2 0.10 0.04 0.24 -0.04 2.71 3.06 3df6A1 ASP 34 HB3 0.10 0.08 0.13 -0.04 2.70 2.98 3df6A1 GLU 35 H 0.16 0.27 0.25 -0.55 8.60 8.73 3df6A1 GLU 35 HA 0.24 0.11 0.36 -0.75 4.29 4.25 3df6A1 GLU 35 HB2 0.19 0.21 0.23 -0.04 2.09 2.68 3df6A1 GLU 35 HB3 0.10 -0.08 0.20 -0.04 1.99 2.18 3df6A1 GLU 35 HG2 -0.00 -0.02 -0.24 -0.04 2.34 2.04 3df6A1 GLU 35 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 3df6A1 LEU 36 H 0.08 0.08 -0.07 -0.55 8.37 7.92 3df6A1 LEU 36 HA 0.03 0.14 0.41 -0.75 4.35 4.17 3df6A1 LEU 36 HB2 0.06 -0.06 0.07 -0.04 1.64 1.67 3df6A1 LEU 36 HB3 0.04 0.07 -0.02 -0.04 1.64 1.68 3df6A1 LEU 36 HG 0.04 -0.05 0.06 -0.04 1.64 1.65 3df6A1 LEU 36 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 3df6A1 LEU 36 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 3df6A1 GLU 37 H 0.07 0.04 -0.27 -0.55 8.60 7.89 3df6A1 GLU 37 HA -0.00 0.10 0.44 -0.75 4.29 4.08 3df6A1 GLU 37 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 3df6A1 GLU 37 HB3 -0.06 0.07 -0.00 -0.04 1.99 1.95 3df6A1 GLU 37 HG2 0.06 0.07 0.01 -0.04 2.34 2.44 3df6A1 GLU 37 HG3 0.10 -0.08 0.03 -0.04 2.34 2.35 3df6A1 PHE 38 H 0.14 0.49 -0.19 -0.55 8.34 8.23 3df6A1 PHE 38 HA -0.16 0.03 0.35 -0.75 4.62 4.07 3df6A1 PHE 38 HB2 -0.14 0.08 -0.00 -0.04 3.15 3.04 3df6A1 PHE 38 HB3 -0.28 0.08 0.01 -0.04 3.06 2.83 3df6A1 PHE 38 HD2 -0.27 0.02 -0.18 -0.04 7.28 6.81 3df6A1 PHE 38 HE2 -0.33 -0.00 -0.14 -0.04 7.38 6.86 3df6A1 PHE 38 HZ -0.70 0.00 -0.14 -0.04 7.32 6.45 3df6A1 GLU 39 H 0.06 0.51 -0.15 -0.55 8.60 8.47 3df6A1 GLU 39 HA -0.01 0.06 0.44 -0.75 4.29 4.03 3df6A1 GLU 39 HB2 -0.01 0.03 0.15 -0.04 2.09 2.23 3df6A1 GLU 39 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.90 3df6A1 GLU 39 HG2 -0.05 -0.00 0.02 -0.04 2.34 2.27 3df6A1 GLU 39 HG3 -0.03 0.12 0.08 -0.04 2.34 2.47 3df6A1 GLU 40 H -0.02 0.45 -0.18 -0.55 8.60 8.30 3df6A1 GLU 40 HA -0.04 0.05 0.47 -0.75 4.29 4.01 3df6A1 GLU 40 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 3df6A1 GLU 40 HB3 -0.04 0.01 0.14 -0.04 1.99 2.06 3df6A1 GLU 40 HG2 -0.06 0.02 -0.19 -0.04 2.34 2.08 3df6A1 GLU 40 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.32 3df6A1 LEU 41 H -0.12 0.58 -0.14 -0.55 8.37 8.13 3df6A1 LEU 41 HA -0.13 -0.04 0.39 -0.75 4.35 3.81 3df6A1 LEU 41 HB2 -0.24 -0.04 0.07 -0.04 1.64 1.38 3df6A1 LEU 41 HB3 -0.37 0.15 0.11 -0.04 1.64 1.50 3df6A1 LEU 41 HG -0.19 0.04 -0.26 -0.04 1.64 1.19 3df6A1 LEU 41 HD13 -0.17 -0.02 -0.19 -0.04 0.93 0.51 3df6A1 LEU 41 HD23 -0.47 -0.02 -0.10 -0.04 0.89 0.26 3df6A1 ILE 42 H -0.17 0.34 -0.31 -0.55 8.25 7.55 3df6A1 ILE 42 HA -0.15 0.03 0.41 -0.75 4.18 3.72 3df6A1 ILE 42 HB -0.25 0.13 0.07 -0.04 1.89 1.79 3df6A1 ILE 42 HG12 -0.94 -0.04 -0.07 -0.04 1.49 0.40 3df6A1 ILE 42 HG13 -0.35 -0.06 -0.17 -0.04 1.21 0.59 3df6A1 ILE 42 HG23 -0.66 0.01 -0.19 -0.04 0.93 0.05 3df6A1 ILE 42 HD13 -0.12 0.02 -0.07 -0.04 0.88 0.67 3df6A1 GLY 43 H -0.08 0.24 -0.26 -0.55 8.43 7.78 3df6A1 GLY 43 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 3df6A1 GLY 43 HA3 0.00 -0.04 0.30 -0.51 4.01 3.76 3df6A1 LYS 44 H 0.10 0.11 0.09 -0.55 8.42 8.16 3df6A1 LYS 44 HA -0.02 0.24 0.98 -0.75 4.32 4.76 3df6A1 LYS 44 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 3df6A1 LYS 44 HB3 -0.00 0.03 0.07 -0.04 1.79 1.84 3df6A1 LYS 44 HG2 -0.01 -0.09 -0.28 -0.04 1.46 1.05 3df6A1 LYS 44 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.32 3df6A1 LYS 44 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 3df6A1 LYS 44 HD3 -0.02 0.24 -0.09 -0.04 1.68 1.77 3df6A1 LYS 44 HE2 -0.02 -0.00 -0.11 -0.04 2.99 2.82 3df6A1 LYS 44 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 3df6A1 PRO 45 HA -0.58 0.07 0.47 -0.51 4.44 3.90 3df6A1 PRO 45 HB2 -0.26 0.05 0.04 -0.04 2.28 2.07 3df6A1 PRO 45 HB3 -0.88 -0.01 0.02 -0.04 2.02 1.11 3df6A1 PRO 45 HG2 -0.04 -0.05 -0.09 -0.04 2.03 1.82 3df6A1 PRO 45 HG3 -0.23 0.00 -0.05 -0.04 2.03 1.71 3df6A1 PRO 45 HD2 -0.08 0.08 0.09 -0.04 3.68 3.73 3df6A1 PRO 45 HD3 -0.09 0.31 -0.45 -0.04 3.65 3.38 3df6A1 ASP 46 H -0.25 0.75 0.56 -0.55 8.40 8.91 3df6A1 ASP 46 HA -0.06 0.12 0.72 -0.75 4.63 4.65 3df6A1 ASP 46 HB2 -0.08 0.00 0.12 -0.04 2.71 2.72 3df6A1 ASP 46 HB3 -0.05 -0.04 0.08 -0.04 2.70 2.65 3df6A1 SER 47 H -0.15 0.34 0.27 -0.55 8.46 8.38 3df6A1 SER 47 HA -0.05 0.13 0.34 -0.75 4.49 4.15 3df6A1 SER 47 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.98 3df6A1 SER 47 HB3 -0.05 0.13 0.04 -0.04 3.93 4.01 3df6A1 SER 48 H -0.05 0.26 0.20 -0.55 8.46 8.33 3df6A1 SER 48 HA -0.19 0.34 1.04 -0.75 4.49 4.92 3df6A1 SER 48 HB2 -0.22 0.03 0.02 -0.04 3.95 3.73 3df6A1 SER 48 HB3 0.18 0.05 -0.07 -0.04 3.93 4.04 3df6A1 ASN 49 H -0.28 0.83 0.46 -0.55 8.53 8.99 3df6A1 ASN 49 HA -0.07 0.14 0.78 -0.75 4.76 4.86 3df6A1 ASN 49 HB2 -0.11 -0.02 0.11 -0.04 2.88 2.81 3df6A1 ASN 49 HB3 -0.04 -0.01 0.05 -0.04 2.79 2.75 3df6A1 ASN 49 HD21 -0.04 0.01 -0.11 -0.04 7.03 6.85 3df6A1 ASN 49 HD22 -0.07 -0.01 -0.10 -0.04 7.74 7.52 3df6A1 SER 50 H -0.02 0.26 0.18 -0.55 8.46 8.34 3df6A1 SER 50 HA 0.02 0.23 0.96 -0.75 4.49 4.94 3df6A1 SER 50 HB2 0.02 0.03 -0.10 -0.04 3.95 3.85 3df6A1 SER 50 HB3 0.06 -0.03 0.06 -0.04 3.93 3.98 3df6A1 ALA 51 H 0.07 0.73 0.37 -0.55 8.40 9.03 3df6A1 ALA 51 HA 0.02 0.16 0.89 -0.75 4.34 4.66 3df6A1 ALA 51 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 3df6A1 GLU 52 H -0.09 0.27 0.21 -0.55 8.60 8.45 3df6A1 GLU 52 HA -0.45 0.31 0.94 -0.75 4.29 4.34 3df6A1 GLU 52 HB2 -0.59 0.05 -0.18 -0.04 2.09 1.33 3df6A1 GLU 52 HB3 -0.25 -0.00 0.05 -0.04 1.99 1.75 3df6A1 GLU 52 HG2 -1.02 0.06 -0.25 -0.04 2.34 1.09 3df6A1 GLU 52 HG3 -0.91 0.05 -0.13 -0.04 2.34 1.31 3df6A1 ASN 53 H -0.25 0.81 0.24 -0.55 8.53 8.79 3df6A1 ASN 53 HA -0.11 0.00 0.77 -0.75 4.76 4.66 3df6A1 ASN 53 HB2 -0.08 0.00 -0.10 -0.04 2.88 2.67 3df6A1 ASN 53 HB3 -0.08 0.00 0.12 -0.04 2.79 2.79 3df6A1 ASN 53 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.93 3df6A1 ASN 53 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.63 3df6A1 ASN 54 H -0.10 0.21 0.09 -0.55 8.53 8.20 3df6A1 ASN 54 HA -0.07 0.06 0.33 -0.75 4.76 4.33 3df6A1 ASN 54 HB2 -0.05 0.14 -0.02 -0.04 2.88 2.90 3df6A1 ASN 54 HB3 -0.04 0.05 0.19 -0.04 2.79 2.94 3df6A1 ASN 54 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.94 3df6A1 ASN 54 HD22 -0.04 0.06 -0.11 -0.04 7.74 7.61 3df6A1 GLY 55 H -0.18 0.01 -0.26 -0.55 8.43 7.45 3df6A1 GLY 55 HA2 -0.12 -0.02 0.26 -0.51 4.01 3.63 3df6A1 GLY 55 HA3 -0.05 0.18 0.61 -0.51 4.01 4.24 3df6A1 ILE 56 H -0.17 0.37 -0.32 -0.55 8.25 7.57 3df6A1 ILE 56 HA -0.05 0.24 0.99 -0.75 4.18 4.60 3df6A1 ILE 56 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 3df6A1 ILE 56 HG12 -0.05 0.06 -0.14 -0.04 1.49 1.31 3df6A1 ILE 56 HG13 -0.03 -0.02 -0.03 -0.04 1.21 1.09 3df6A1 ILE 56 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 3df6A1 ILE 56 HD13 0.01 0.02 -0.13 -0.04 0.88 0.73 3df6A1 PHE 57 H -0.07 0.73 0.40 -0.55 8.34 8.85 3df6A1 PHE 57 HA -0.18 0.20 1.12 -0.75 4.62 5.01 3df6A1 PHE 57 HB2 -1.41 0.03 0.13 -0.04 3.15 1.86 3df6A1 PHE 57 HB3 -0.63 0.03 -0.10 -0.04 3.06 2.32 3df6A1 PHE 57 HD2 -0.12 0.08 -0.07 -0.04 7.28 7.13 3df6A1 PHE 57 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 3df6A1 PHE 57 HZ 0.02 -0.00 -0.08 -0.04 7.32 7.22 3df6A1 ILE 58 H 0.03 0.59 0.30 -0.55 8.25 8.62 3df6A1 ILE 58 HA 0.14 0.31 1.00 -0.75 4.18 4.88 3df6A1 ILE 58 HB 0.06 -0.07 0.08 -0.04 1.89 1.93 3df6A1 ILE 58 HG12 0.06 0.01 -0.07 -0.04 1.49 1.45 3df6A1 ILE 58 HG13 0.00 -0.07 -0.46 -0.04 1.21 0.65 3df6A1 ILE 58 HG23 0.20 -0.00 -0.18 -0.04 0.93 0.91 3df6A1 ILE 58 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 3df6A1 ASP 59 H 0.32 0.60 0.31 -0.55 8.40 9.08 3df6A1 ASP 59 HA -0.02 0.18 1.17 -0.75 4.63 5.21 3df6A1 ASP 59 HB2 0.25 -0.04 0.15 -0.04 2.71 3.04 3df6A1 ASP 59 HB3 -0.58 0.08 0.04 -0.04 2.70 2.20 3df6A1 GLU 60 H -0.29 0.69 0.31 -0.55 8.60 8.76 3df6A1 GLU 60 HA -0.52 0.30 1.04 -0.75 4.29 4.36 3df6A1 GLU 60 HB2 -0.23 -0.02 -0.07 -0.04 2.09 1.73 3df6A1 GLU 60 HB3 -0.20 -0.09 0.12 -0.04 1.99 1.77 3df6A1 GLU 60 HG2 -0.33 0.01 -0.33 -0.04 2.34 1.65 3df6A1 GLU 60 HG3 -0.96 0.05 -0.10 -0.04 2.34 1.30 3df6A1 TYR 61 H -0.18 0.75 0.39 -0.55 8.29 8.70 3df6A1 TYR 61 HA -0.20 0.23 1.17 -0.75 4.56 5.00 3df6A1 TYR 61 HB2 0.07 -0.04 0.18 -0.04 3.06 3.22 3df6A1 TYR 61 HB3 -0.38 0.08 0.08 -0.04 2.98 2.71 3df6A1 TYR 61 HD2 -0.05 0.07 -0.06 -0.04 7.15 7.08 3df6A1 TYR 61 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.72 3df6A1 SER 62 H -0.21 0.70 0.40 -0.55 8.46 8.81 3df6A1 SER 62 HA -0.04 0.38 1.12 -0.75 4.49 5.20 3df6A1 SER 62 HB2 -0.12 -0.12 0.08 -0.04 3.95 3.75 3df6A1 SER 62 HB3 -0.07 0.05 -0.09 -0.04 3.93 3.78 3df6A1 TYR 63 H 0.14 0.90 0.30 -0.55 8.29 9.08 3df6A1 TYR 63 HA -0.03 -0.04 0.94 -0.75 4.56 4.68 3df6A1 TYR 63 HB2 -0.07 0.10 0.20 -0.04 3.06 3.25 3df6A1 TYR 63 HB3 -0.06 0.04 0.06 -0.04 2.98 2.98 3df6A1 TYR 63 HD2 0.00 0.17 -0.17 -0.04 7.15 7.11 3df6A1 TYR 63 HE2 0.03 0.01 -0.14 -0.04 6.85 6.71 3df6A1 ASP 64 H 0.00 0.06 0.15 -0.55 8.40 8.06 3df6A1 ASP 64 HA -0.03 0.12 0.57 -0.75 4.63 4.54 3df6A1 ASP 64 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.72 3df6A1 ASP 64 HB3 -0.01 0.07 0.00 -0.04 2.70 2.72 3df6A1 ALA 65 H -0.05 0.50 0.45 -0.55 8.40 8.76 3df6A1 ALA 65 HA -0.03 0.19 0.89 -0.75 4.34 4.64 3df6A1 ALA 65 HB3 -0.07 -0.02 0.06 -0.04 1.41 1.34 3df6A1 SER 66 H -0.03 0.38 0.25 -0.55 8.46 8.52 3df6A1 SER 66 HA 0.00 0.00 0.77 -0.75 4.49 4.51 3df6A1 SER 66 HB2 0.04 0.00 0.14 -0.04 3.95 4.08 3df6A1 SER 66 HB3 0.03 0.00 0.26 -0.04 3.93 4.17 3df6A1 GLU 67 H 0.02 0.20 0.17 -0.55 8.60 8.45 3df6A1 GLU 67 HA 0.02 0.15 0.49 -0.75 4.29 4.19 3df6A1 GLU 67 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 3df6A1 GLU 67 HB3 0.03 -0.06 0.17 -0.04 1.99 2.10 3df6A1 GLU 67 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 3df6A1 GLU 67 HG3 0.02 0.02 0.02 -0.04 2.34 2.37 3df6A1 ASN 68 H 0.06 -0.12 -0.20 -0.55 8.53 7.73 3df6A1 ASN 68 HA 0.09 0.23 0.99 -0.75 4.76 5.32 3df6A1 ASN 68 HB2 0.10 0.01 -0.04 -0.04 2.88 2.91 3df6A1 ASN 68 HB3 0.19 0.03 0.05 -0.04 2.79 3.01 3df6A1 ASN 68 HD21 0.15 0.07 -0.00 -0.04 7.03 7.21 3df6A1 ASN 68 HD22 0.25 0.04 -0.04 -0.04 7.74 7.95 3df6A1 ALA 69 H 0.04 -0.15 -0.02 -0.55 8.40 7.72 3df6A1 ALA 69 HA -0.41 0.41 0.80 -0.75 4.34 4.38 3df6A1 ALA 69 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 3df6A1 LYS 71 HA -0.02 0.02 0.48 -0.75 4.32 4.05 3df6A1 LYS 71 HB2 -0.06 -0.05 0.16 -0.04 1.87 1.87 3df6A1 LYS 71 HB3 -0.25 -0.01 -0.00 -0.04 1.79 1.49 3df6A1 LYS 71 HG2 -0.24 -0.12 0.09 -0.04 1.46 1.14 3df6A1 LYS 71 HG3 -0.36 0.06 0.07 -0.04 1.46 1.20 3df6A1 LYS 71 HD2 -1.61 0.00 -0.10 -0.04 1.69 -0.06 3df6A1 LYS 71 HD3 -0.46 -0.03 0.03 -0.04 1.68 1.18 3df6A1 LYS 71 HE2 -0.26 -0.16 0.04 -0.04 2.99 2.57 3df6A1 LYS 71 HE3 -0.42 0.11 0.05 -0.04 2.99 2.69 3df6A1 LYS 72 H 0.23 0.64 0.37 -0.55 8.42 9.11 3df6A1 LYS 72 HA 0.14 0.42 1.14 -0.75 4.32 5.26 3df6A1 LYS 72 HB2 0.12 -0.07 0.05 -0.04 1.87 1.92 3df6A1 LYS 72 HB3 -0.26 -0.04 -0.05 -0.04 1.79 1.39 3df6A1 LYS 72 HG2 -0.08 0.04 -0.05 -0.04 1.46 1.34 3df6A1 LYS 72 HG3 0.00 0.01 -0.26 -0.04 1.46 1.17 3df6A1 LYS 72 HD2 0.08 -0.03 -0.14 -0.04 1.69 1.56 3df6A1 LYS 72 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.50 3df6A1 LYS 72 HE2 -0.04 -0.01 -0.15 -0.04 2.99 2.75 3df6A1 LYS 72 HE3 -0.01 0.01 -0.15 -0.04 2.99 2.80 3df6A1 LEU 73 H 0.18 0.62 0.36 -0.55 8.37 8.98 3df6A1 LEU 73 HA 0.04 0.29 1.17 -0.75 4.35 5.09 3df6A1 LEU 73 HB2 0.32 0.04 -0.02 -0.04 1.64 1.93 3df6A1 LEU 73 HB3 0.42 -0.05 0.14 -0.04 1.64 2.11 3df6A1 LEU 73 HG 0.14 -0.02 -0.23 -0.04 1.64 1.49 3df6A1 LEU 73 HD13 0.10 0.01 -0.11 -0.04 0.93 0.89 3df6A1 LEU 73 HD23 0.07 0.00 -0.10 -0.04 0.89 0.83 3df6A1 PHE 74 H 0.18 0.79 0.43 -0.55 8.34 9.19 3df6A1 PHE 74 HA 0.06 0.37 1.13 -0.75 4.62 5.43 3df6A1 PHE 74 HB2 -0.06 -0.08 0.18 -0.04 3.15 3.15 3df6A1 PHE 74 HB3 0.00 -0.02 -0.03 -0.04 3.06 2.97 3df6A1 PHE 74 HD2 -0.04 0.05 -0.13 -0.04 7.28 7.12 3df6A1 PHE 74 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.19 3df6A1 PHE 74 HZ -0.00 0.00 -0.11 -0.04 7.32 7.17 3df6A1 VAL 75 H 0.23 0.62 0.32 -0.55 8.24 8.86 3df6A1 VAL 75 HA 0.16 0.28 1.11 -0.75 4.13 4.93 3df6A1 VAL 75 HB 0.35 -0.06 0.12 -0.04 2.12 2.49 3df6A1 VAL 75 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.82 3df6A1 VAL 75 HG23 0.06 0.01 -0.20 -0.04 0.95 0.79 3df6A1 GLU 76 H 0.18 0.58 0.35 -0.55 8.60 9.17 3df6A1 GLU 76 HA 0.17 0.42 1.16 -0.75 4.29 5.28 3df6A1 GLU 76 HB2 0.09 -0.01 0.03 -0.04 2.09 2.17 3df6A1 GLU 76 HB3 0.11 -0.12 0.21 -0.04 1.99 2.14 3df6A1 GLU 76 HG2 0.08 -0.02 -0.19 -0.04 2.34 2.16 3df6A1 GLU 76 HG3 0.03 0.05 -0.05 -0.04 2.34 2.33 3df6A1 TYR 77 H -0.05 0.69 0.44 -0.55 8.29 8.82 3df6A1 TYR 77 HA 0.17 0.23 1.00 -0.75 4.56 5.22 3df6A1 TYR 77 HB2 0.31 -0.02 -0.26 -0.04 3.06 3.04 3df6A1 TYR 77 HB3 0.30 0.01 -0.45 -0.04 2.98 2.81 3df6A1 TYR 77 HD2 0.26 0.01 -0.46 -0.04 7.15 6.92 3df6A1 TYR 77 HE2 -0.06 -0.02 -0.12 -0.04 6.85 6.60 3df6A1 VAL 78 H 0.31 0.60 0.31 -0.55 8.24 8.91 3df6A1 VAL 78 HA 0.21 0.16 1.00 -0.75 4.13 4.75 3df6A1 VAL 78 HB 0.14 -0.08 0.19 -0.04 2.12 2.32 3df6A1 VAL 78 HG13 0.10 0.08 0.02 -0.04 0.97 1.13 3df6A1 VAL 78 HG23 0.09 0.01 -0.03 -0.04 0.95 0.98 3df6A1 ARG 79 H 0.29 0.14 0.12 -0.55 8.46 8.46 3df6A1 ARG 79 HA 0.08 0.11 0.69 -0.75 4.34 4.46 3df6A1 ARG 79 HB2 0.13 -0.02 0.11 -0.04 1.90 2.08 3df6A1 ARG 79 HB3 -0.01 0.05 0.00 -0.04 1.80 1.80 3df6A1 ARG 79 HG2 0.28 0.03 -0.03 -0.04 1.67 1.91 3df6A1 ARG 79 HG3 -0.10 -0.03 -0.01 -0.04 1.67 1.49 3df6A1 ARG 79 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 3df6A1 ARG 79 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 3df6A1 GLN 80 H -0.23 0.69 0.38 -0.55 8.47 8.77 3df6A1 GLN 80 HA -0.03 0.16 0.81 -0.75 4.36 4.55 3df6A1 GLN 80 HB2 -0.10 -0.05 -0.16 -0.04 2.15 1.80 3df6A1 GLN 80 HB3 -0.04 0.04 0.02 -0.04 2.02 2.00 3df6A1 GLN 80 HG2 0.04 0.02 -0.21 -0.04 2.40 2.20 3df6A1 GLN 80 HG3 0.03 -0.06 -0.15 -0.04 2.39 2.16 3df6A1 GLN 80 HE21 0.05 0.01 -0.05 -0.04 6.97 6.93 3df6A1 GLN 80 HE22 0.07 -0.06 -0.06 -0.04 7.69 7.60 3df6A1 PRO 81 HA -0.15 0.02 0.56 -0.51 4.44 4.36 3df6A1 PRO 81 HB2 -0.08 0.04 -0.03 -0.04 2.28 2.17 3df6A1 PRO 81 HB3 -0.10 0.01 0.13 -0.04 2.02 2.02 3df6A1 PRO 81 HG2 -0.04 0.05 0.07 -0.04 2.03 2.07 3df6A1 PRO 81 HG3 -0.05 0.05 0.08 -0.04 2.03 2.08 3df6A1 PRO 81 HD2 -0.04 0.10 0.17 -0.04 3.68 3.87 3df6A1 PRO 81 HD3 -0.03 0.17 0.19 -0.04 3.65 3.94 3df6A1 GLU 82 H -0.30 0.12 0.18 -0.55 8.60 8.06 3df6A1 GLU 82 HA -0.43 0.03 0.32 -0.75 4.29 3.46 3df6A1 GLU 82 HB2 -0.10 0.21 -0.04 -0.04 2.09 2.12 3df6A1 GLU 82 HB3 -0.10 -0.01 0.16 -0.04 1.99 2.01 3df6A1 GLU 82 HG2 -0.14 0.01 0.01 -0.04 2.34 2.19 3df6A1 GLU 82 HG3 -0.12 -0.08 -0.23 -0.04 2.34 1.87 3df6A1 PHE 83 H -0.40 0.07 -0.06 -0.55 8.34 7.40 3df6A1 PHE 83 HA -0.27 0.06 0.30 -0.75 4.62 3.96 3df6A1 PHE 83 HB2 -0.03 0.07 0.09 -0.04 3.15 3.24 3df6A1 PHE 83 HB3 0.01 -0.02 0.17 -0.04 3.06 3.18 3df6A1 PHE 83 HD2 -0.03 0.03 -0.02 -0.04 7.28 7.22 3df6A1 PHE 83 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 3df6A1 PHE 83 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 3df6A1 LYS 84 H -0.31 0.34 -0.25 -0.55 8.42 7.66 3df6A1 LYS 84 HA -0.08 0.21 0.93 -0.75 4.32 4.61 3df6A1 LYS 84 HB2 -0.10 0.10 -0.11 -0.04 1.87 1.72 3df6A1 LYS 84 HB3 -0.01 -0.07 -0.09 -0.04 1.79 1.58 3df6A1 LYS 84 HG2 0.03 -0.11 -0.08 -0.04 1.46 1.26 3df6A1 LYS 84 HG3 -0.03 0.20 -0.34 -0.04 1.46 1.24 3df6A1 LYS 84 HD2 -0.02 0.05 -0.09 -0.04 1.69 1.60 3df6A1 LYS 84 HD3 0.03 -0.05 -0.12 -0.04 1.68 1.50 3df6A1 LYS 84 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.88 3df6A1 LYS 84 HE3 0.01 0.07 -0.01 -0.04 2.99 3.01 3df6A1 TYR 85 H 0.13 0.56 0.19 -0.55 8.29 8.62 3df6A1 TYR 85 HA 0.10 0.21 0.94 -0.75 4.56 5.06 3df6A1 TYR 85 HB2 0.22 -0.04 0.05 -0.04 3.06 3.25 3df6A1 TYR 85 HB3 0.03 0.01 -0.16 -0.04 2.98 2.81 3df6A1 TYR 85 HD2 -0.12 0.04 -0.24 -0.04 7.15 6.79 3df6A1 TYR 85 HE2 -0.18 -0.00 -0.16 -0.04 6.85 6.46 3df6A1 THR 86 H 0.19 0.63 0.23 -0.55 8.28 8.79 3df6A1 THR 86 HA 0.15 0.14 0.71 -0.75 4.39 4.64 3df6A1 THR 86 HB 0.15 -0.01 0.22 -0.04 4.32 4.64 3df6A1 THR 86 HG23 0.11 -0.00 -0.21 -0.04 1.22 1.09 3df6A1 VAL 87 H 0.14 0.65 0.40 -0.55 8.24 8.88 3df6A1 VAL 87 HA 0.27 0.13 0.75 -0.75 4.13 4.53 3df6A1 VAL 87 HB 0.03 -0.01 0.14 -0.04 2.12 2.23 3df6A1 VAL 87 HG13 0.04 0.01 -0.18 -0.04 0.97 0.79 3df6A1 VAL 87 HG23 0.05 0.01 -0.06 -0.04 0.95 0.91 3df6A1 LEU 88 H 0.18 0.68 0.46 -0.55 8.37 9.14 3df6A1 LEU 88 HA 0.10 0.55 1.00 -0.75 4.35 5.25 3df6A1 LEU 88 HB2 0.10 -0.05 -0.01 -0.04 1.64 1.64 3df6A1 LEU 88 HB3 0.07 -0.02 0.07 -0.04 1.64 1.72 3df6A1 LEU 88 HG 0.13 0.04 -0.09 -0.04 1.64 1.68 3df6A1 LEU 88 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 3df6A1 LEU 88 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 3df6A1 SER 89 H 0.12 0.32 0.35 -0.55 8.46 8.70 3df6A1 SER 89 HA 0.07 0.12 0.32 -0.75 4.49 4.25 3df6A1 SER 89 HB2 0.02 0.04 0.13 -0.04 3.95 4.11 3df6A1 SER 89 HB3 0.04 0.13 0.14 -0.04 3.93 4.20 3df6A1 ILE 90 H 0.07 0.31 0.19 -0.55 8.25 8.27 3df6A1 ILE 90 HA 0.06 0.35 0.94 -0.75 4.18 4.77 3df6A1 ILE 90 HB 0.20 -0.03 0.05 -0.04 1.89 2.08 3df6A1 ILE 90 HG12 -0.00 0.05 0.02 -0.04 1.49 1.52 3df6A1 ILE 90 HG13 0.04 -0.12 -0.49 -0.04 1.21 0.60 3df6A1 ILE 90 HG23 0.17 0.01 -0.12 -0.04 0.93 0.95 3df6A1 ILE 90 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.68 3df6A1 LYS 91 H -0.05 0.70 0.35 -0.55 8.42 8.86 3df6A1 LYS 91 HA -0.67 0.00 1.03 -0.75 4.32 3.93 3df6A1 LYS 91 HB2 -0.16 0.00 -0.07 -0.04 1.87 1.61 3df6A1 LYS 91 HB3 -0.06 0.00 0.12 -0.04 1.79 1.81 3df6A1 LYS 91 HG2 -0.20 -0.00 -0.24 -0.04 1.46 0.98 3df6A1 LYS 91 HG3 -0.28 0.16 0.12 -0.04 1.46 1.42 3df6A1 LYS 91 HD2 -0.17 -0.03 -0.03 -0.04 1.69 1.41 3df6A1 LYS 91 HD3 -0.31 -0.05 -0.07 -0.04 1.68 1.21 3df6A1 LYS 91 HE2 -0.16 -0.04 -0.05 -0.04 2.99 2.70 3df6A1 LYS 91 HE3 -0.16 -0.00 -0.09 -0.04 2.99 2.70 3df6A1 GLY 92 H -1.47 0.61 0.33 -0.55 8.43 7.35 3df6A1 GLY 92 HA2 -0.61 0.36 1.15 -0.51 4.01 4.40 3df6A1 GLY 92 HA3 -1.93 0.01 0.38 -0.51 4.01 1.96 3df6A1 VAL 93 H 0.07 0.74 0.42 -0.55 8.24 8.91 3df6A1 VAL 93 HA 0.06 0.15 1.03 -0.75 4.13 4.61 3df6A1 VAL 93 HB 0.08 0.04 0.11 -0.04 2.12 2.32 3df6A1 VAL 93 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.67 3df6A1 VAL 93 HG23 0.25 0.00 -0.14 -0.04 0.95 1.03 3df6A1 ASN 94 H 0.09 0.13 0.22 -0.55 8.53 8.42 3df6A1 ASN 94 HA -0.18 0.19 1.03 -0.75 4.76 5.05 3df6A1 ASN 94 HB2 -0.08 -0.06 0.12 -0.04 2.88 2.81 3df6A1 ASN 94 HB3 -0.76 0.01 0.10 -0.04 2.79 2.10 3df6A1 ASN 94 HD21 0.16 0.31 -0.01 -0.04 7.03 7.45 3df6A1 ASN 94 HD22 0.18 -0.13 0.01 -0.04 7.74 7.75 3df6A1 ASP 95 H -0.50 0.31 0.27 -0.55 8.40 7.93 3df6A1 ASP 95 HA 0.02 0.15 0.80 -0.75 4.63 4.85 3df6A1 ASP 95 HB2 -0.00 -0.02 -0.24 -0.04 2.71 2.41 3df6A1 ASP 95 HB3 -0.07 0.02 -0.09 -0.04 2.70 2.52 3df6A1 TRP 96 H 0.33 0.28 0.18 -0.55 7.97 8.22 3df6A1 TRP 96 HA 0.03 0.34 1.06 -0.75 4.62 5.29 3df6A1 TRP 96 HB2 0.02 0.05 0.03 -0.04 3.23 3.29 3df6A1 TRP 96 HB3 0.02 -0.08 0.06 -0.04 3.23 3.18 3df6A1 TRP 96 HD1 0.02 -0.11 -0.18 -0.04 7.22 6.90 3df6A1 TRP 96 HE1 0.02 -0.03 -0.05 -0.04 10.20 10.10 3df6A1 TRP 96 HE3 0.04 -0.02 -0.14 -0.04 7.59 7.43 3df6A1 TRP 96 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.40 3df6A1 TRP 96 HZ3 0.04 0.07 -0.10 -0.04 7.13 7.10 3df6A1 TRP 96 HH2 0.04 0.01 -0.05 -0.04 7.19 7.15 3df6A1 VAL 97 H 0.18 0.58 0.34 -0.55 8.24 8.78 3df6A1 VAL 97 HA 0.09 0.06 0.51 -0.75 4.13 4.04 3df6A1 VAL 97 HB 0.09 -0.09 0.26 -0.04 2.12 2.34 3df6A1 VAL 97 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.90 3df6A1 VAL 97 HG23 0.04 0.06 0.06 -0.04 0.95 1.07 3df6A1 ARG 98 H 0.14 0.04 0.04 -0.55 8.46 8.14 3df6A1 ARG 98 HA 0.06 0.13 0.62 -0.75 4.34 4.40 3df6A1 ARG 98 HB2 0.06 -0.00 0.04 -0.04 1.90 1.95 3df6A1 ARG 98 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 3df6A1 ARG 98 HG2 0.04 0.05 -0.03 -0.04 1.67 1.69 3df6A1 ARG 98 HG3 0.06 -0.03 0.01 -0.04 1.67 1.67 3df6A1 ARG 98 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 3df6A1 ARG 98 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 3df6A1 GLU 99 H 0.03 0.13 0.06 -0.55 8.60 8.28 3df6A1 GLU 99 HA 0.03 0.18 0.37 -0.75 4.29 4.11 3df6A1 GLU 99 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3df6A1 GLU 99 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 3df6A1 GLU 99 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 3df6A1 GLU 99 HG3 0.03 0.03 0.02 -0.04 2.34 2.38