============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 42.431 22.662 35.872 -99.200 -91.000 HIS 14 0.900 42.627 15.535 26.868 -99.200 -91.000 PHE 23 1.000 49.726 19.353 27.354 -99.200 -91.000 TYR 27 0.840 42.346 29.923 35.929 -99.200 -91.000 PHE 31 1.000 47.988 36.314 40.447 -99.200 -91.000 HIS 32 0.900 46.721 44.179 41.868 -99.200 -91.000 HIS 52 0.900 54.336 32.085 32.490 -99.200 -91.000 PHE 57 1.000 44.137 43.736 33.186 -99.200 -91.000 TRP 61 1.040 40.466 47.144 37.486 -99.200 -91.000 TRP6 61 1.020 41.174 47.781 35.320 -99.200 -91.000 PHE 63 1.000 47.681 41.615 37.476 -99.200 -91.000 TYR 64 0.840 42.851 35.592 33.444 -99.200 -91.000 TYR 67 0.840 52.631 29.487 36.378 -99.200 -91.000 TYR 68 0.840 50.739 25.330 29.197 -99.200 -91.000 PHE 71 1.000 49.465 14.607 34.443 -99.200 -91.000 TYR 79 0.840 52.180 14.051 38.498 -99.200 -91.000 HIS 85 0.900 50.104 37.210 45.897 -99.200 -91.000 TRP 96 1.040 45.576 16.027 39.376 -99.200 -91.000 TRP6 96 1.020 46.170 13.910 38.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1duyE1 MET 0 HA -0.00 -0.09 0.16 -0.75 4.52 3.83 1duyE1 MET 0 HB2 0.03 0.04 -0.07 -0.04 2.15 2.11 1duyE1 MET 0 HB3 0.02 -0.07 0.07 -0.04 2.03 2.01 1duyE1 MET 0 HG2 0.00 -0.02 0.04 -0.04 2.63 2.61 1duyE1 MET 0 HG3 0.01 -0.00 0.03 -0.04 2.56 2.55 1duyE1 MET 0 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1duyE1 ILE 1 H -0.01 0.02 0.06 -0.55 8.25 7.77 1duyE1 ILE 1 HA 0.01 0.06 0.42 -0.75 4.18 3.91 1duyE1 ILE 1 HB -0.11 -0.05 0.07 -0.04 1.89 1.77 1duyE1 ILE 1 HG12 -0.03 0.04 0.01 -0.04 1.49 1.47 1duyE1 ILE 1 HG13 -0.05 -0.04 0.03 -0.04 1.21 1.11 1duyE1 ILE 1 HG23 -0.08 -0.00 -0.30 -0.04 0.93 0.51 1duyE1 ILE 1 HD13 -0.09 -0.00 -0.02 -0.04 0.88 0.73 1duyE1 GLN 2 H 0.06 0.25 0.15 -0.55 8.47 8.39 1duyE1 GLN 2 HA 0.21 0.30 0.69 -0.75 4.36 4.81 1duyE1 GLN 2 HB2 0.09 -0.04 0.11 -0.04 2.15 2.27 1duyE1 GLN 2 HB3 0.15 -0.06 0.00 -0.04 2.02 2.08 1duyE1 GLN 2 HG2 0.10 0.01 0.01 -0.04 2.40 2.49 1duyE1 GLN 2 HG3 0.07 0.17 -0.40 -0.04 2.39 2.20 1duyE1 GLN 2 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 1duyE1 GLN 2 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.63 1duyE1 ARG 3 H 0.26 0.63 0.31 -0.55 8.46 9.11 1duyE1 ARG 3 HA 0.09 0.11 0.95 -0.75 4.34 4.74 1duyE1 ARG 3 HB2 0.16 -0.09 0.04 -0.04 1.90 1.97 1duyE1 ARG 3 HB3 0.09 0.16 0.12 -0.04 1.80 2.12 1duyE1 ARG 3 HG2 0.06 0.04 -0.09 -0.04 1.67 1.63 1duyE1 ARG 3 HG3 0.08 -0.10 -0.32 -0.04 1.67 1.29 1duyE1 ARG 3 HD2 0.06 -0.02 -0.18 -0.04 3.22 3.04 1duyE1 ARG 3 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 1duyE1 THR 4 H 0.06 0.10 0.15 -0.55 8.28 8.04 1duyE1 THR 4 HA -0.05 0.04 0.50 -0.75 4.39 4.12 1duyE1 THR 4 HB 0.03 -0.02 0.03 -0.04 4.32 4.31 1duyE1 THR 4 HG23 0.01 0.04 -0.05 -0.04 1.22 1.17 1duyE1 PRO 5 HA 0.14 0.32 0.52 -0.51 4.44 4.91 1duyE1 PRO 5 HB2 -0.06 0.04 -0.08 -0.04 2.28 2.14 1duyE1 PRO 5 HB3 -0.18 -0.01 -0.01 -0.04 2.02 1.78 1duyE1 PRO 5 HG2 -0.11 0.01 -0.02 -0.04 2.03 1.87 1duyE1 PRO 5 HG3 -0.29 0.01 -0.06 -0.04 2.03 1.65 1duyE1 PRO 5 HD2 -0.19 0.01 0.14 -0.04 3.68 3.61 1duyE1 PRO 5 HD3 -0.73 0.15 0.13 -0.04 3.65 3.17 1duyE1 LYS 6 H 0.08 0.46 0.32 -0.55 8.42 8.72 1duyE1 LYS 6 HA 0.04 0.12 0.72 -0.75 4.32 4.44 1duyE1 LYS 6 HB2 0.05 -0.08 0.06 -0.04 1.87 1.86 1duyE1 LYS 6 HB3 0.06 -0.00 -0.03 -0.04 1.79 1.78 1duyE1 LYS 6 HG2 0.04 0.01 -0.00 -0.04 1.46 1.46 1duyE1 LYS 6 HG3 0.04 0.11 -0.09 -0.04 1.46 1.48 1duyE1 LYS 6 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.62 1duyE1 LYS 6 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1duyE1 LYS 6 HE2 0.04 0.09 -0.08 -0.04 2.99 3.01 1duyE1 LYS 6 HE3 0.04 -0.07 -0.16 -0.04 2.99 2.76 1duyE1 ILE 7 H 0.05 0.20 0.12 -0.55 8.25 8.08 1duyE1 ILE 7 HA 0.08 0.35 1.12 -0.75 4.18 4.97 1duyE1 ILE 7 HB 0.05 -0.02 0.01 -0.04 1.89 1.89 1duyE1 ILE 7 HG12 -0.01 0.01 -0.24 -0.04 1.49 1.21 1duyE1 ILE 7 HG13 0.01 -0.05 -0.81 -0.04 1.21 0.31 1duyE1 ILE 7 HG23 0.07 -0.02 -0.30 -0.04 0.93 0.64 1duyE1 ILE 7 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1duyE1 GLN 8 H 0.21 0.54 0.21 -0.55 8.47 8.88 1duyE1 GLN 8 HA 0.18 0.15 0.84 -0.75 4.36 4.79 1duyE1 GLN 8 HB2 0.36 -0.00 0.11 -0.04 2.15 2.57 1duyE1 GLN 8 HB3 0.20 0.01 -0.06 -0.04 2.02 2.13 1duyE1 GLN 8 HG2 0.10 0.07 -0.01 -0.04 2.40 2.51 1duyE1 GLN 8 HG3 0.15 -0.02 -0.25 -0.04 2.39 2.22 1duyE1 GLN 8 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.84 1duyE1 GLN 8 HE22 0.16 -0.01 -0.10 -0.04 7.69 7.70 1duyE1 VAL 9 H 0.27 0.25 0.11 -0.55 8.24 8.31 1duyE1 VAL 9 HA 0.13 0.36 1.08 -0.75 4.13 4.95 1duyE1 VAL 9 HB 0.12 -0.04 -0.05 -0.04 2.12 2.11 1duyE1 VAL 9 HG13 0.22 0.01 -0.12 -0.04 0.97 1.04 1duyE1 VAL 9 HG23 0.11 0.00 -0.19 -0.04 0.95 0.83 1duyE1 TYR 10 H -0.28 0.62 0.30 -0.55 8.29 8.38 1duyE1 TYR 10 HA 0.54 0.10 0.64 -0.75 4.56 5.09 1duyE1 TYR 10 HB2 0.19 0.09 0.06 -0.04 3.06 3.35 1duyE1 TYR 10 HB3 0.19 0.10 -0.17 -0.04 2.98 3.06 1duyE1 TYR 10 HD2 0.09 0.03 -0.53 -0.04 7.15 6.69 1duyE1 TYR 10 HE2 0.06 0.01 -0.16 -0.04 6.85 6.72 1duyE1 SER 11 H 0.50 0.23 0.17 -0.55 8.46 8.81 1duyE1 SER 11 HA -0.11 0.25 1.12 -0.75 4.49 5.00 1duyE1 SER 11 HB2 0.27 -0.05 0.12 -0.04 3.95 4.25 1duyE1 SER 11 HB3 0.15 -0.09 0.04 -0.04 3.93 3.99 1duyE1 ARG 12 H 0.09 0.42 0.34 -0.55 8.46 8.76 1duyE1 ARG 12 HA -0.00 0.04 0.37 -0.75 4.34 4.00 1duyE1 ARG 12 HB2 -0.06 -0.01 0.12 -0.04 1.90 1.91 1duyE1 ARG 12 HB3 0.03 -0.13 0.20 -0.04 1.80 1.86 1duyE1 ARG 12 HG2 -0.87 0.04 -0.29 -0.04 1.67 0.51 1duyE1 ARG 12 HG3 -0.28 -0.00 -0.00 -0.04 1.67 1.35 1duyE1 ARG 12 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1duyE1 ARG 12 HD3 -0.27 0.00 -0.06 -0.04 3.22 2.86 1duyE1 HIS 13 H 0.18 0.02 -0.01 -0.55 8.41 8.06 1duyE1 HIS 13 HA 0.08 0.20 0.83 -0.75 4.63 4.99 1duyE1 HIS 13 HB2 0.08 0.00 -0.01 -0.04 3.26 3.29 1duyE1 HIS 13 HB3 0.06 0.09 0.05 -0.04 3.20 3.36 1duyE1 HIS 13 HD2 0.13 -0.09 0.03 -0.04 6.97 6.99 1duyE1 HIS 13 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 1duyE1 PRO 14 HA 0.17 0.05 0.43 -0.51 4.44 4.58 1duyE1 PRO 14 HB2 0.09 0.00 0.05 -0.04 2.28 2.38 1duyE1 PRO 14 HB3 0.09 0.04 0.09 -0.04 2.02 2.19 1duyE1 PRO 14 HG2 0.08 0.01 0.08 -0.04 2.03 2.16 1duyE1 PRO 14 HG3 0.09 0.06 0.08 -0.04 2.03 2.22 1duyE1 PRO 14 HD2 0.16 0.07 0.18 -0.04 3.68 4.05 1duyE1 PRO 14 HD3 0.15 0.15 0.22 -0.04 3.65 4.13 1duyE1 ALA 15 H 0.25 0.09 0.22 -0.55 8.40 8.41 1duyE1 ALA 15 HA 0.16 0.10 0.46 -0.75 4.34 4.30 1duyE1 ALA 15 HB3 0.44 -0.02 0.06 -0.04 1.41 1.85 1duyE1 GLU 16 H 0.03 0.31 0.13 -0.55 8.60 8.53 1duyE1 GLU 16 HA 0.04 0.09 0.76 -0.75 4.29 4.42 1duyE1 GLU 16 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1duyE1 GLU 16 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 1duyE1 GLU 16 HG2 0.03 0.01 -0.12 -0.04 2.34 2.22 1duyE1 GLU 16 HG3 0.04 0.17 -0.31 -0.04 2.34 2.20 1duyE1 ASN 17 H 0.03 0.09 0.02 -0.55 8.53 8.12 1duyE1 ASN 17 HA 0.02 0.21 0.20 -0.75 4.76 4.43 1duyE1 ASN 17 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 1duyE1 ASN 17 HB3 0.03 -0.06 0.06 -0.04 2.79 2.77 1duyE1 ASN 17 HD21 0.04 0.06 -0.07 -0.04 7.03 7.01 1duyE1 ASN 17 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1duyE1 GLY 18 H -0.02 0.54 0.27 -0.55 8.43 8.68 1duyE1 GLY 18 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.78 1duyE1 GLY 18 HA3 -0.02 0.02 0.41 -0.51 4.01 3.92 1duyE1 LYS 19 H -0.07 0.48 -0.21 -0.55 8.42 8.07 1duyE1 LYS 19 HA -0.06 0.11 1.06 -0.75 4.32 4.68 1duyE1 LYS 19 HB2 -0.05 0.07 0.08 -0.04 1.87 1.92 1duyE1 LYS 19 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 1duyE1 LYS 19 HG2 -0.03 0.00 -0.16 -0.04 1.46 1.23 1duyE1 LYS 19 HG3 -0.03 0.16 -0.29 -0.04 1.46 1.27 1duyE1 LYS 19 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1duyE1 LYS 19 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 1duyE1 LYS 19 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1duyE1 LYS 19 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1duyE1 SER 20 H -0.07 0.07 0.16 -0.55 8.46 8.07 1duyE1 SER 20 HA -0.15 0.05 0.41 -0.75 4.49 4.04 1duyE1 SER 20 HB2 -0.05 -0.03 0.14 -0.04 3.95 3.97 1duyE1 SER 20 HB3 -0.04 0.02 -0.04 -0.04 3.93 3.84 1duyE1 ASN 21 H -0.16 0.37 0.43 -0.55 8.53 8.63 1duyE1 ASN 21 HA 0.24 0.05 0.60 -0.75 4.76 4.90 1duyE1 ASN 21 HB2 -0.21 0.19 -0.32 -0.04 2.88 2.49 1duyE1 ASN 21 HB3 -0.22 -0.05 -0.05 -0.04 2.79 2.43 1duyE1 ASN 21 HD21 0.22 0.47 -0.19 -0.04 7.03 7.48 1duyE1 ASN 21 HD22 0.03 -0.03 -0.10 -0.04 7.74 7.61 1duyE1 PHE 22 H 0.38 0.16 0.27 -0.55 8.34 8.60 1duyE1 PHE 22 HA 0.14 0.31 1.02 -0.75 4.62 5.34 1duyE1 PHE 22 HB2 0.01 -0.10 0.09 -0.04 3.15 3.11 1duyE1 PHE 22 HB3 0.01 0.04 -0.08 -0.04 3.06 2.99 1duyE1 PHE 22 HD2 0.16 -0.06 -0.30 -0.04 7.28 7.04 1duyE1 PHE 22 HE2 0.14 0.00 -0.10 -0.04 7.38 7.38 1duyE1 PHE 22 HZ 0.06 0.00 -0.05 -0.04 7.32 7.30 1duyE1 LEU 23 H -0.23 0.69 0.28 -0.55 8.37 8.56 1duyE1 LEU 23 HA -0.77 0.13 0.80 -0.75 4.35 3.76 1duyE1 LEU 23 HB2 -2.29 -0.04 -0.05 -0.04 1.64 -0.78 1duyE1 LEU 23 HB3 -0.69 -0.03 0.08 -0.04 1.64 0.96 1duyE1 LEU 23 HG -0.55 0.10 -0.29 -0.04 1.64 0.86 1duyE1 LEU 23 HD13 -1.53 0.01 -0.15 -0.04 0.93 -0.79 1duyE1 LEU 23 HD23 -0.55 -0.02 -0.14 -0.04 0.89 0.14 1duyE1 ASN 24 H -0.46 0.99 0.45 -0.55 8.53 8.95 1duyE1 ASN 24 HA -0.09 0.31 1.19 -0.75 4.76 5.41 1duyE1 ASN 24 HB2 -1.26 0.02 -0.01 -0.04 2.88 1.59 1duyE1 ASN 24 HB3 -0.36 -0.03 -0.04 -0.04 2.79 2.32 1duyE1 ASN 24 HD21 -0.12 -0.05 -0.13 -0.04 7.03 6.69 1duyE1 ASN 24 HD22 -0.27 0.05 -0.22 -0.04 7.74 7.26 1duyE1 CYS 25 H 0.07 0.73 0.30 -0.55 8.50 9.05 1duyE1 CYS 25 HA 0.08 0.26 0.93 -0.75 4.58 5.10 1duyE1 CYS 25 HB2 0.00 -0.02 -0.12 -0.04 2.97 2.80 1duyE1 CYS 25 HB3 0.08 -0.05 0.10 -0.04 2.97 3.06 1duyE1 TYR 26 H 0.40 0.71 0.28 -0.55 8.29 9.12 1duyE1 TYR 26 HA 0.24 0.19 0.97 -0.75 4.56 5.20 1duyE1 TYR 26 HB2 0.37 -0.03 0.04 -0.04 3.06 3.39 1duyE1 TYR 26 HB3 0.28 -0.04 0.18 -0.04 2.98 3.36 1duyE1 TYR 26 HD2 0.15 -0.01 -0.08 -0.04 7.15 7.16 1duyE1 TYR 26 HE2 0.08 -0.03 -0.17 -0.04 6.85 6.69 1duyE1 VAL 27 H 0.10 0.56 0.37 -0.55 8.24 8.72 1duyE1 VAL 27 HA 0.01 0.47 1.12 -0.75 4.13 4.97 1duyE1 VAL 27 HB 0.01 0.03 0.01 -0.04 2.12 2.14 1duyE1 VAL 27 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.71 1duyE1 VAL 27 HG23 0.26 -0.01 0.02 -0.04 0.95 1.19 1duyE1 SER 28 H 0.04 0.42 0.33 -0.55 8.46 8.71 1duyE1 SER 28 HA 0.09 0.27 1.01 -0.75 4.49 5.10 1duyE1 SER 28 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 1duyE1 SER 28 HB3 -0.40 0.02 -0.12 -0.04 3.93 3.38 1duyE1 GLY 29 H 0.03 0.18 0.08 -0.55 8.43 8.18 1duyE1 GLY 29 HA2 0.02 -0.08 0.26 -0.51 4.01 3.70 1duyE1 GLY 29 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 1duyE1 PHE 30 H -0.20 0.21 -0.35 -0.55 8.34 7.45 1duyE1 PHE 30 HA 0.03 0.35 0.74 -0.75 4.62 4.99 1duyE1 PHE 30 HB2 -0.33 0.06 0.02 -0.04 3.15 2.86 1duyE1 PHE 30 HB3 -0.15 -0.05 -0.21 -0.04 3.06 2.60 1duyE1 PHE 30 HD2 0.10 0.17 -0.31 -0.04 7.28 7.19 1duyE1 PHE 30 HE2 0.00 0.04 -0.20 -0.04 7.38 7.18 1duyE1 PHE 30 HZ 0.05 -0.02 -0.19 -0.04 7.32 7.12 1duyE1 HIS 31 H 0.42 0.52 0.23 -0.55 8.41 9.05 1duyE1 HIS 31 HA 0.48 -0.04 0.36 -0.75 4.63 4.67 1duyE1 HIS 31 HB2 0.12 0.06 -0.52 -0.04 3.26 2.88 1duyE1 HIS 31 HB3 0.15 -0.06 -0.16 -0.04 3.20 3.08 1duyE1 HIS 31 HD2 -0.21 0.17 -0.07 -0.04 6.97 6.82 1duyE1 HIS 31 HE1 0.07 -0.02 0.00 -0.04 7.75 7.76 1duyE1 PRO 32 HA -0.35 0.09 0.33 -0.51 4.44 4.00 1duyE1 PRO 32 HB2 -0.03 -0.12 0.14 -0.04 2.28 2.23 1duyE1 PRO 32 HB3 0.07 0.09 0.15 -0.04 2.02 2.30 1duyE1 PRO 32 HG2 -0.05 0.01 0.03 -0.04 2.03 1.98 1duyE1 PRO 32 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 1duyE1 PRO 32 HD2 0.14 0.06 0.45 -0.04 3.68 4.29 1duyE1 PRO 32 HD3 0.19 0.27 0.30 -0.04 3.65 4.37 1duyE1 SER 33 H -0.24 0.11 0.12 -0.55 8.46 7.90 1duyE1 SER 33 HA 0.04 0.19 0.42 -0.75 4.49 4.38 1duyE1 SER 33 HB2 -0.53 0.02 0.03 -0.04 3.95 3.42 1duyE1 SER 33 HB3 -1.83 0.03 0.05 -0.04 3.93 2.14 1duyE1 ASP 34 H -0.07 -0.01 -0.09 -0.55 8.40 7.68 1duyE1 ASP 34 HA -0.06 0.03 0.42 -0.75 4.63 4.26 1duyE1 ASP 34 HB2 -0.11 -0.02 0.04 -0.04 2.71 2.58 1duyE1 ASP 34 HB3 -0.07 0.04 0.00 -0.04 2.70 2.62 1duyE1 ILE 35 H -0.07 0.26 0.28 -0.55 8.25 8.17 1duyE1 ILE 35 HA -0.09 0.12 0.68 -0.75 4.18 4.13 1duyE1 ILE 35 HB -0.40 0.12 -0.32 -0.04 1.89 1.25 1duyE1 ILE 35 HG12 -0.29 0.01 -0.12 -0.04 1.49 1.05 1duyE1 ILE 35 HG13 -0.19 0.07 0.13 -0.04 1.21 1.18 1duyE1 ILE 35 HG23 -0.22 -0.01 -0.12 -0.04 0.93 0.53 1duyE1 ILE 35 HD13 -1.01 -0.02 -0.11 -0.04 0.88 -0.30 1duyE1 GLU 36 H -0.12 0.72 0.33 -0.55 8.60 8.99 1duyE1 GLU 36 HA -0.10 0.14 0.90 -0.75 4.29 4.48 1duyE1 GLU 36 HB2 -0.07 -0.01 0.01 -0.04 2.09 1.97 1duyE1 GLU 36 HB3 -0.08 -0.10 0.13 -0.04 1.99 1.89 1duyE1 GLU 36 HG2 -0.07 0.02 -0.05 -0.04 2.34 2.20 1duyE1 GLU 36 HG3 -0.05 0.03 0.00 -0.04 2.34 2.28 1duyE1 VAL 37 H -0.24 0.25 0.12 -0.55 8.24 7.82 1duyE1 VAL 37 HA -0.28 0.29 1.06 -0.75 4.13 4.45 1duyE1 VAL 37 HB -1.95 -0.01 0.04 -0.04 2.12 0.15 1duyE1 VAL 37 HG13 -0.46 0.00 -0.17 -0.04 0.97 0.30 1duyE1 VAL 37 HG23 -0.36 0.01 -0.31 -0.04 0.95 0.25 1duyE1 ASP 38 H -0.16 0.61 0.30 -0.55 8.40 8.60 1duyE1 ASP 38 HA -0.10 0.23 0.99 -0.75 4.63 5.00 1duyE1 ASP 38 HB2 -0.07 -0.00 0.01 -0.04 2.71 2.61 1duyE1 ASP 38 HB3 -0.04 0.01 -0.07 -0.04 2.70 2.56 1duyE1 LEU 39 H -0.03 0.25 0.19 -0.55 8.37 8.23 1duyE1 LEU 39 HA -0.02 0.24 0.94 -0.75 4.35 4.75 1duyE1 LEU 39 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.63 1duyE1 LEU 39 HB3 -0.04 0.01 -0.04 -0.04 1.64 1.53 1duyE1 LEU 39 HG -0.02 -0.04 -0.27 -0.04 1.64 1.27 1duyE1 LEU 39 HD13 -0.05 0.02 -0.21 -0.04 0.93 0.64 1duyE1 LEU 39 HD23 -0.07 0.01 -0.18 -0.04 0.89 0.61 1duyE1 LEU 40 H 0.03 0.80 0.30 -0.55 8.37 8.96 1duyE1 LEU 40 HA -0.00 0.35 0.94 -0.75 4.35 4.89 1duyE1 LEU 40 HB2 0.00 -0.11 -0.22 -0.04 1.64 1.27 1duyE1 LEU 40 HB3 -0.01 -0.01 -0.55 -0.04 1.64 1.03 1duyE1 LEU 40 HG -0.00 0.03 -0.42 -0.04 1.64 1.20 1duyE1 LEU 40 HD13 -0.00 0.02 -0.28 -0.04 0.93 0.62 1duyE1 LEU 40 HD23 -0.02 0.05 -0.50 -0.04 0.89 0.39 1duyE1 LYS 41 H -0.04 0.74 0.13 -0.55 8.42 8.70 1duyE1 LYS 41 HA -0.48 0.24 0.97 -0.75 4.32 4.29 1duyE1 LYS 41 HB2 -0.04 -0.00 -0.03 -0.04 1.87 1.76 1duyE1 LYS 41 HB3 -0.05 0.06 0.15 -0.04 1.79 1.90 1duyE1 LYS 41 HG2 -0.15 -0.01 -0.19 -0.04 1.46 1.08 1duyE1 LYS 41 HG3 -0.51 0.01 -0.07 -0.04 1.46 0.85 1duyE1 LYS 41 HD2 0.13 -0.00 -0.04 -0.04 1.69 1.74 1duyE1 LYS 41 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1duyE1 LYS 41 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1duyE1 LYS 41 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.95 1duyE1 ASN 42 H -0.21 0.80 0.25 -0.55 8.53 8.82 1duyE1 ASN 42 HA -0.07 0.02 0.34 -0.75 4.76 4.30 1duyE1 ASN 42 HB2 -0.08 0.18 -0.01 -0.04 2.88 2.94 1duyE1 ASN 42 HB3 -0.05 0.01 0.25 -0.04 2.79 2.96 1duyE1 ASN 42 HD21 -0.06 -0.06 -0.03 -0.04 7.03 6.84 1duyE1 ASN 42 HD22 -0.07 0.06 -0.10 -0.04 7.74 7.59 1duyE1 GLY 43 H -0.04 0.04 -0.55 -0.55 8.43 7.33 1duyE1 GLY 43 HA2 -0.01 -0.01 0.13 -0.51 4.01 3.60 1duyE1 GLY 43 HA3 -0.02 0.19 0.55 -0.51 4.01 4.23 1duyE1 GLU 44 H -0.04 0.50 -0.44 -0.55 8.60 8.07 1duyE1 GLU 44 HA -0.02 0.16 0.83 -0.75 4.29 4.51 1duyE1 GLU 44 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 1duyE1 GLU 44 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 1duyE1 GLU 44 HG2 -0.01 0.09 -0.27 -0.04 2.34 2.11 1duyE1 GLU 44 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.28 1duyE1 ARG 45 H -0.01 0.15 0.13 -0.55 8.46 8.17 1duyE1 ARG 45 HA -0.01 0.09 0.38 -0.75 4.34 4.05 1duyE1 ARG 45 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.93 1duyE1 ARG 45 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.77 1duyE1 ARG 45 HG2 -0.01 0.15 -0.10 -0.04 1.67 1.66 1duyE1 ARG 45 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.54 1duyE1 ARG 45 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1duyE1 ARG 45 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.10 1duyE1 ILE 46 H -0.00 0.72 0.41 -0.55 8.25 8.83 1duyE1 ILE 46 HA 0.01 0.04 0.59 -0.75 4.18 4.06 1duyE1 ILE 46 HB 0.00 -0.00 0.05 -0.04 1.89 1.90 1duyE1 ILE 46 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 1duyE1 ILE 46 HG13 0.02 0.10 -0.04 -0.04 1.21 1.25 1duyE1 ILE 46 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 1duyE1 ILE 46 HD13 0.10 -0.02 -0.25 -0.04 0.88 0.67 1duyE1 GLU 47 H 0.00 0.10 0.16 -0.55 8.60 8.32 1duyE1 GLU 47 HA 0.00 0.14 0.46 -0.75 4.29 4.13 1duyE1 GLU 47 HB2 -0.00 -0.06 0.19 -0.04 2.09 2.18 1duyE1 GLU 47 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.91 1duyE1 GLU 47 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1duyE1 GLU 47 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40 1duyE1 LYS 48 H -0.01 0.06 0.01 -0.55 8.42 7.92 1duyE1 LYS 48 HA -0.02 0.20 0.74 -0.75 4.32 4.48 1duyE1 LYS 48 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1duyE1 LYS 48 HB3 -0.02 -0.03 0.25 -0.04 1.79 1.95 1duyE1 LYS 48 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1duyE1 LYS 48 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.41 1duyE1 LYS 48 HD2 -0.03 0.12 -0.03 -0.04 1.69 1.70 1duyE1 LYS 48 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 1duyE1 LYS 48 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1duyE1 LYS 48 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.82 1duyE1 VAL 49 H -0.01 0.51 0.07 -0.55 8.24 8.26 1duyE1 VAL 49 HA -0.08 0.19 0.99 -0.75 4.13 4.48 1duyE1 VAL 49 HB 0.05 0.05 0.11 -0.04 2.12 2.29 1duyE1 VAL 49 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.86 1duyE1 VAL 49 HG23 -0.01 -0.04 -0.26 -0.04 0.95 0.60 1duyE1 GLU 50 H -0.38 0.50 0.34 -0.55 8.60 8.50 1duyE1 GLU 50 HA -0.25 0.18 0.96 -0.75 4.29 4.43 1duyE1 GLU 50 HB2 -0.94 0.00 0.07 -0.04 2.09 1.18 1duyE1 GLU 50 HB3 -0.32 -0.00 0.13 -0.04 1.99 1.76 1duyE1 GLU 50 HG2 -0.15 0.02 -0.21 -0.04 2.34 1.96 1duyE1 GLU 50 HG3 -0.18 0.02 -0.02 -0.04 2.34 2.12 1duyE1 HIS 51 H -0.56 0.24 0.26 -0.55 8.41 7.80 1duyE1 HIS 51 HA -0.22 0.31 1.04 -0.75 4.63 5.01 1duyE1 HIS 51 HB2 -0.83 -0.03 0.03 -0.04 3.26 2.40 1duyE1 HIS 51 HB3 -1.27 -0.01 -0.15 -0.04 3.20 1.73 1duyE1 HIS 51 HD2 -0.11 0.04 -0.01 -0.04 6.97 6.85 1duyE1 HIS 51 HE1 -0.05 -0.08 0.01 -0.04 7.75 7.59 1duyE1 SER 52 H 0.13 0.39 0.32 -0.55 8.46 8.76 1duyE1 SER 52 HA 0.09 0.05 0.50 -0.75 4.49 4.37 1duyE1 SER 52 HB2 0.11 0.05 0.15 -0.04 3.95 4.21 1duyE1 SER 52 HB3 0.14 0.01 0.17 -0.04 3.93 4.20 1duyE1 ASP 53 H 0.05 0.07 0.18 -0.55 8.40 8.15 1duyE1 ASP 53 HA 0.09 0.07 0.58 -0.75 4.63 4.61 1duyE1 ASP 53 HB2 0.02 -0.02 0.12 -0.04 2.71 2.78 1duyE1 ASP 53 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 1duyE1 LEU 54 H 0.05 0.07 0.19 -0.55 8.37 8.13 1duyE1 LEU 54 HA 0.01 0.08 0.45 -0.75 4.35 4.14 1duyE1 LEU 54 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 1duyE1 LEU 54 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 1duyE1 LEU 54 HG 0.19 0.06 -0.22 -0.04 1.64 1.63 1duyE1 LEU 54 HD13 -0.15 0.01 0.04 -0.04 0.93 0.79 1duyE1 LEU 54 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 1duyE1 SER 55 H -0.18 0.37 0.39 -0.55 8.46 8.50 1duyE1 SER 55 HA -0.16 0.12 0.68 -0.75 4.49 4.37 1duyE1 SER 55 HB2 -0.20 0.08 -0.06 -0.04 3.95 3.73 1duyE1 SER 55 HB3 -0.81 -0.01 0.05 -0.04 3.93 3.12 1duyE1 PHE 56 H -0.60 0.22 0.18 -0.55 8.34 7.59 1duyE1 PHE 56 HA -0.18 0.14 0.76 -0.75 4.62 4.59 1duyE1 PHE 56 HB2 -0.29 0.01 -0.30 -0.04 3.15 2.53 1duyE1 PHE 56 HB3 -0.60 0.03 -0.28 -0.04 3.06 2.17 1duyE1 PHE 56 HD2 -0.04 0.10 -0.26 -0.04 7.28 7.04 1duyE1 PHE 56 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 1duyE1 PHE 56 HZ 0.25 -0.02 -0.03 -0.04 7.32 7.48 1duyE1 SER 57 H 0.15 0.69 0.11 -0.55 8.46 8.87 1duyE1 SER 57 HA 0.09 0.19 0.67 -0.75 4.49 4.69 1duyE1 SER 57 HB2 0.03 -0.03 0.08 -0.04 3.95 3.98 1duyE1 SER 57 HB3 -0.01 -0.13 0.18 -0.04 3.93 3.92 1duyE1 LYS 58 H -0.09 0.16 0.16 -0.55 8.42 8.09 1duyE1 LYS 58 HA -0.34 0.15 0.37 -0.75 4.32 3.75 1duyE1 LYS 58 HB2 -0.12 0.00 0.16 -0.04 1.87 1.86 1duyE1 LYS 58 HB3 -0.14 0.01 0.05 -0.04 1.79 1.67 1duyE1 LYS 58 HG2 -0.17 0.02 0.01 -0.04 1.46 1.28 1duyE1 LYS 58 HG3 -0.25 0.03 0.11 -0.04 1.46 1.31 1duyE1 LYS 58 HD2 -0.10 -0.01 0.04 -0.04 1.69 1.58 1duyE1 LYS 58 HD3 -0.08 0.00 0.02 -0.04 1.68 1.58 1duyE1 LYS 58 HE2 -0.08 0.01 0.01 -0.04 2.99 2.89 1duyE1 LYS 58 HE3 -0.10 0.01 0.02 -0.04 2.99 2.87 1duyE1 ASP 59 H -0.13 0.01 -0.24 -0.55 8.40 7.49 1duyE1 ASP 59 HA -0.16 0.20 0.55 -0.75 4.63 4.47 1duyE1 ASP 59 HB2 0.01 0.07 0.14 -0.04 2.71 2.88 1duyE1 ASP 59 HB3 -0.04 0.00 0.05 -0.04 2.70 2.67 1duyE1 TRP 60 H -0.35 0.50 -0.69 -0.55 7.97 6.88 1duyE1 TRP 60 HA -0.27 0.09 0.19 -0.75 4.62 3.87 1duyE1 TRP 60 HB2 -0.22 0.23 0.27 -0.04 3.23 3.46 1duyE1 TRP 60 HB3 -0.37 -0.07 0.09 -0.04 3.23 2.84 1duyE1 TRP 60 HD1 -0.10 0.08 -0.21 -0.04 7.22 6.94 1duyE1 TRP 60 HE1 -0.05 -0.04 -0.03 -0.04 10.20 10.04 1duyE1 TRP 60 HE3 -0.89 -0.02 -0.01 -0.04 7.59 6.62 1duyE1 TRP 60 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 1duyE1 TRP 60 HZ3 -0.04 -0.03 -0.02 -0.04 7.13 7.00 1duyE1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.14 1duyE1 SER 61 H -0.01 -0.07 -0.59 -0.55 8.46 7.24 1duyE1 SER 61 HA -0.03 0.21 0.33 -0.75 4.49 4.25 1duyE1 SER 61 HB2 0.02 0.11 -0.31 -0.04 3.95 3.73 1duyE1 SER 61 HB3 0.02 0.04 -0.08 -0.04 3.93 3.86 1duyE1 PHE 62 H -0.23 0.70 0.26 -0.55 8.34 8.52 1duyE1 PHE 62 HA -0.13 0.19 0.75 -0.75 4.62 4.68 1duyE1 PHE 62 HB2 -1.47 0.05 0.00 -0.04 3.15 1.69 1duyE1 PHE 62 HB3 -0.61 -0.00 0.07 -0.04 3.06 2.48 1duyE1 PHE 62 HD2 -0.15 0.16 -0.07 -0.04 7.28 7.19 1duyE1 PHE 62 HE2 -0.29 -0.06 -0.06 -0.04 7.38 6.92 1duyE1 PHE 62 HZ -0.09 -0.04 -0.02 -0.04 7.32 7.13 1duyE1 TYR 63 H -0.16 0.59 0.34 -0.55 8.29 8.51 1duyE1 TYR 63 HA 0.05 0.26 0.70 -0.75 4.56 4.81 1duyE1 TYR 63 HB2 -0.16 0.07 0.11 -0.04 3.06 3.04 1duyE1 TYR 63 HB3 -0.06 -0.10 -0.01 -0.04 2.98 2.77 1duyE1 TYR 63 HD2 0.13 -0.00 -0.33 -0.04 7.15 6.91 1duyE1 TYR 63 HE2 0.04 0.05 -0.32 -0.04 6.85 6.58 1duyE1 LEU 64 H 0.27 0.75 0.39 -0.55 8.37 9.23 1duyE1 LEU 64 HA 0.21 0.13 0.70 -0.75 4.35 4.63 1duyE1 LEU 64 HB2 0.36 -0.02 0.01 -0.04 1.64 1.95 1duyE1 LEU 64 HB3 0.08 0.02 -0.06 -0.04 1.64 1.64 1duyE1 LEU 64 HG 0.28 -0.05 -0.40 -0.04 1.64 1.43 1duyE1 LEU 64 HD13 0.15 0.01 -0.07 -0.04 0.93 0.97 1duyE1 LEU 64 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1duyE1 LEU 65 H 0.21 0.14 0.17 -0.55 8.37 8.34 1duyE1 LEU 65 HA 0.42 0.22 1.08 -0.75 4.35 5.32 1duyE1 LEU 65 HB2 0.33 0.02 -0.02 -0.04 1.64 1.93 1duyE1 LEU 65 HB3 0.22 -0.08 0.17 -0.04 1.64 1.90 1duyE1 LEU 65 HG 0.27 0.03 -0.42 -0.04 1.64 1.48 1duyE1 LEU 65 HD13 0.18 0.01 -0.11 -0.04 0.93 0.98 1duyE1 LEU 65 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.70 1duyE1 TYR 66 H 0.40 0.75 0.32 -0.55 8.29 9.20 1duyE1 TYR 66 HA 0.13 0.28 1.04 -0.75 4.56 5.25 1duyE1 TYR 66 HB2 0.06 0.08 0.18 -0.04 3.06 3.34 1duyE1 TYR 66 HB3 0.02 -0.01 -0.06 -0.04 2.98 2.89 1duyE1 TYR 66 HD2 0.05 0.02 -0.15 -0.04 7.15 7.04 1duyE1 TYR 66 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.73 1duyE1 TYR 67 H -0.22 0.74 0.37 -0.55 8.29 8.64 1duyE1 TYR 67 HA 0.00 0.35 0.98 -0.75 4.56 5.14 1duyE1 TYR 67 HB2 0.13 -0.03 -0.09 -0.04 3.06 3.03 1duyE1 TYR 67 HB3 0.00 -0.01 -0.29 -0.04 2.98 2.64 1duyE1 TYR 67 HD2 0.16 -0.01 -0.33 -0.04 7.15 6.93 1duyE1 TYR 67 HE2 0.02 -0.02 -0.16 -0.04 6.85 6.65 1duyE1 THR 68 H 0.09 0.48 0.33 -0.55 8.28 8.63 1duyE1 THR 68 HA 0.04 0.14 0.83 -0.75 4.39 4.64 1duyE1 THR 68 HB -0.05 -0.02 -0.14 -0.04 4.32 4.08 1duyE1 THR 68 HG23 -0.13 0.01 -0.17 -0.04 1.22 0.88 1duyE1 GLU 69 H -0.14 0.17 0.23 -0.55 8.60 8.32 1duyE1 GLU 69 HA -0.73 0.24 0.84 -0.75 4.29 3.89 1duyE1 GLU 69 HB2 -0.20 -0.03 0.19 -0.04 2.09 2.01 1duyE1 GLU 69 HB3 -0.35 0.03 0.12 -0.04 1.99 1.75 1duyE1 GLU 69 HG2 -1.28 0.05 0.06 -0.04 2.34 1.12 1duyE1 GLU 69 HG3 -0.55 -0.08 0.05 -0.04 2.34 1.71 1duyE1 PHE 70 H 0.00 0.62 0.26 -0.55 8.34 8.67 1duyE1 PHE 70 HA -0.13 0.09 0.36 -0.75 4.62 4.18 1duyE1 PHE 70 HB2 -0.20 -0.03 -0.01 -0.04 3.15 2.88 1duyE1 PHE 70 HB3 -0.26 0.07 -0.32 -0.04 3.06 2.51 1duyE1 PHE 70 HD2 -0.73 -0.00 -0.33 -0.04 7.28 6.18 1duyE1 PHE 70 HE2 -0.75 -0.01 -0.28 -0.04 7.38 6.30 1duyE1 PHE 70 HZ -1.04 0.01 -0.12 -0.04 7.32 6.13 1duyE1 THR 71 H -0.10 0.20 -0.04 -0.55 8.28 7.79 1duyE1 THR 71 HA -0.42 0.37 0.64 -0.75 4.39 4.23 1duyE1 THR 71 HB -0.07 -0.05 0.07 -0.04 4.32 4.22 1duyE1 THR 71 HG23 -0.09 0.04 -0.38 -0.04 1.22 0.74 1duyE1 PRO 72 HA 0.11 0.02 0.41 -0.51 4.44 4.47 1duyE1 PRO 72 HB2 0.26 0.07 -0.11 -0.04 2.28 2.47 1duyE1 PRO 72 HB3 0.10 0.01 -0.00 -0.04 2.02 2.09 1duyE1 PRO 72 HG2 -0.09 0.07 -0.15 -0.04 2.03 1.82 1duyE1 PRO 72 HG3 -0.10 -0.01 -0.03 -0.04 2.03 1.84 1duyE1 PRO 72 HD2 -0.53 0.50 0.16 -0.04 3.68 3.77 1duyE1 PRO 72 HD3 -1.81 0.05 -0.13 -0.04 3.65 1.72 1duyE1 THR 73 H 0.26 0.24 0.20 -0.55 8.28 8.42 1duyE1 THR 73 HA 0.06 0.11 0.82 -0.75 4.39 4.63 1duyE1 THR 73 HB 0.06 -0.08 0.20 -0.04 4.32 4.46 1duyE1 THR 73 HG23 0.06 0.06 -0.07 -0.04 1.22 1.23 1duyE1 GLU 74 H 0.06 0.13 0.16 -0.55 8.60 8.40 1duyE1 GLU 74 HA 0.06 0.15 0.49 -0.75 4.29 4.24 1duyE1 GLU 74 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 1duyE1 GLU 74 HB3 0.04 -0.06 0.17 -0.04 1.99 2.10 1duyE1 GLU 74 HG2 0.03 0.02 -0.25 -0.04 2.34 2.09 1duyE1 GLU 74 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 1duyE1 LYS 75 H 0.06 -0.02 -0.01 -0.55 8.42 7.90 1duyE1 LYS 75 HA 0.05 0.26 0.69 -0.75 4.32 4.56 1duyE1 LYS 75 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 1duyE1 LYS 75 HB3 0.03 -0.01 0.05 -0.04 1.79 1.81 1duyE1 LYS 75 HG2 0.04 -0.07 0.05 -0.04 1.46 1.43 1duyE1 LYS 75 HG3 0.04 0.03 -0.16 -0.04 1.46 1.32 1duyE1 LYS 75 HD2 0.02 0.03 -0.04 -0.04 1.69 1.64 1duyE1 LYS 75 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 1duyE1 LYS 75 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 1duyE1 LYS 75 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1duyE1 ASP 76 H 0.12 -0.06 -0.22 -0.55 8.40 7.69 1duyE1 ASP 76 HA 0.01 0.07 0.49 -0.75 4.63 4.45 1duyE1 ASP 76 HB2 0.26 -0.11 0.07 -0.04 2.71 2.90 1duyE1 ASP 76 HB3 -0.08 0.06 -0.11 -0.04 2.70 2.53 1duyE1 GLU 77 H -0.05 0.10 0.25 -0.55 8.60 8.35 1duyE1 GLU 77 HA 0.21 0.22 0.87 -0.75 4.29 4.84 1duyE1 GLU 77 HB2 -0.00 -0.13 0.13 -0.04 2.09 2.05 1duyE1 GLU 77 HB3 0.07 0.06 0.08 -0.04 1.99 2.15 1duyE1 GLU 77 HG2 0.06 0.10 -0.11 -0.04 2.34 2.35 1duyE1 GLU 77 HG3 0.02 0.05 0.08 -0.04 2.34 2.44 1duyE1 TYR 78 H 0.47 0.28 0.26 -0.55 8.29 8.75 1duyE1 TYR 78 HA 0.08 0.36 1.09 -0.75 4.56 5.33 1duyE1 TYR 78 HB2 0.26 -0.04 0.03 -0.04 3.06 3.28 1duyE1 TYR 78 HB3 -0.08 0.04 0.06 -0.04 2.98 2.96 1duyE1 TYR 78 HD2 0.18 0.06 -0.21 -0.04 7.15 7.14 1duyE1 TYR 78 HE2 0.17 -0.01 -0.15 -0.04 6.85 6.82 1duyE1 ALA 79 H 0.14 0.52 0.38 -0.55 8.40 8.88 1duyE1 ALA 79 HA 0.17 0.15 0.69 -0.75 4.34 4.60 1duyE1 ALA 79 HB3 0.07 0.01 -0.18 -0.04 1.41 1.27 1duyE1 CYS 80 H 0.07 0.61 0.32 -0.55 8.50 8.94 1duyE1 CYS 80 HA -0.01 0.25 0.97 -0.75 4.58 5.04 1duyE1 CYS 80 HB2 0.03 -0.02 -0.02 -0.04 2.97 2.91 1duyE1 CYS 80 HB3 0.04 -0.03 0.07 -0.04 2.97 3.00 1duyE1 ARG 81 H -0.05 0.67 0.29 -0.55 8.46 8.81 1duyE1 ARG 81 HA -0.02 0.31 0.99 -0.75 4.34 4.87 1duyE1 ARG 81 HB2 -0.02 -0.04 -0.19 -0.04 1.90 1.61 1duyE1 ARG 81 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.65 1duyE1 ARG 81 HG2 -0.04 -0.00 -0.49 -0.04 1.67 1.09 1duyE1 ARG 81 HG3 -0.02 0.03 -0.28 -0.04 1.67 1.35 1duyE1 ARG 81 HD2 -0.02 0.02 -0.17 -0.04 3.22 3.01 1duyE1 ARG 81 HD3 -0.02 -0.01 -0.17 -0.04 3.22 2.98 1duyE1 VAL 82 H -0.04 0.71 0.31 -0.55 8.24 8.67 1duyE1 VAL 82 HA -0.11 0.35 1.24 -0.75 4.13 4.85 1duyE1 VAL 82 HB -0.06 0.00 0.07 -0.04 2.12 2.09 1duyE1 VAL 82 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 1duyE1 VAL 82 HG23 -0.12 -0.02 -0.22 -0.04 0.95 0.55 1duyE1 ASN 83 H -0.09 0.68 0.39 -0.55 8.53 8.96 1duyE1 ASN 83 HA -0.02 0.16 0.84 -0.75 4.76 4.99 1duyE1 ASN 83 HB2 -0.06 -0.05 0.10 -0.04 2.88 2.83 1duyE1 ASN 83 HB3 -0.04 0.03 -0.06 -0.04 2.79 2.68 1duyE1 ASN 83 HD21 -0.03 0.01 -0.14 -0.04 7.03 6.83 1duyE1 ASN 83 HD22 -0.05 -0.02 -0.14 -0.04 7.74 7.49 1duyE1 HIS 84 H 0.03 0.42 0.17 -0.55 8.41 8.49 1duyE1 HIS 84 HA -0.08 0.14 0.55 -0.75 4.63 4.48 1duyE1 HIS 84 HB2 -0.17 0.13 -0.17 -0.04 3.26 3.01 1duyE1 HIS 84 HB3 -0.06 -0.03 -0.11 -0.04 3.20 2.95 1duyE1 HIS 84 HD2 -0.24 0.12 0.03 -0.04 6.97 6.82 1duyE1 HIS 84 HE1 0.12 0.15 -0.05 -0.04 7.75 7.93 1duyE1 VAL 85 H -0.76 0.26 0.11 -0.55 8.24 7.29 1duyE1 VAL 85 HA -0.09 0.09 0.25 -0.75 4.13 3.63 1duyE1 VAL 85 HB -0.19 -0.02 0.11 -0.04 2.12 1.98 1duyE1 VAL 85 HG13 -0.23 0.02 0.01 -0.04 0.97 0.73 1duyE1 VAL 85 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 1duyE1 THR 86 H 0.54 0.04 -0.42 -0.55 8.28 7.90 1duyE1 THR 86 HA 0.10 0.14 0.44 -0.75 4.39 4.32 1duyE1 THR 86 HB 0.11 -0.01 0.01 -0.04 4.32 4.39 1duyE1 THR 86 HG23 0.28 -0.01 -0.33 -0.04 1.22 1.12 1duyE1 LEU 87 H 0.09 0.67 -0.34 -0.55 8.37 8.25 1duyE1 LEU 87 HA 0.04 0.13 1.01 -0.75 4.35 4.78 1duyE1 LEU 87 HB2 0.03 -0.11 0.16 -0.04 1.64 1.68 1duyE1 LEU 87 HB3 0.02 0.23 0.07 -0.04 1.64 1.93 1duyE1 LEU 87 HG 0.07 -0.13 -0.23 -0.04 1.64 1.30 1duyE1 LEU 87 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1duyE1 LEU 87 HD23 0.02 0.04 -0.05 -0.04 0.89 0.85 1duyE1 SER 88 H 0.02 0.19 0.12 -0.55 8.46 8.24 1duyE1 SER 88 HA 0.01 0.07 0.35 -0.75 4.49 4.17 1duyE1 SER 88 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1duyE1 SER 88 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 1duyE1 GLN 89 H 0.01 0.10 -0.39 -0.55 8.47 7.64 1duyE1 GLN 89 HA -0.00 0.17 0.56 -0.75 4.36 4.33 1duyE1 GLN 89 HB2 0.00 -0.11 -0.17 -0.04 2.15 1.83 1duyE1 GLN 89 HB3 0.00 0.09 -0.12 -0.04 2.02 1.95 1duyE1 GLN 89 HG2 -0.00 -0.02 0.08 -0.04 2.40 2.42 1duyE1 GLN 89 HG3 -0.00 0.13 0.22 -0.04 2.39 2.70 1duyE1 GLN 89 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.85 1duyE1 GLN 89 HE22 0.00 0.14 -0.00 -0.04 7.69 7.79 1duyE1 PRO 90 HA -0.01 0.22 0.54 -0.51 4.44 4.68 1duyE1 PRO 90 HB2 -0.02 -0.02 -0.13 -0.04 2.28 2.07 1duyE1 PRO 90 HB3 -0.02 -0.01 -0.02 -0.04 2.02 1.93 1duyE1 PRO 90 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1duyE1 PRO 90 HG3 -0.01 0.02 0.02 -0.04 2.03 2.01 1duyE1 PRO 90 HD2 -0.01 0.08 0.19 -0.04 3.68 3.91 1duyE1 PRO 90 HD3 -0.01 0.13 0.12 -0.04 3.65 3.85 1duyE1 LYS 91 H -0.01 0.67 0.41 -0.55 8.42 8.93 1duyE1 LYS 91 HA 0.00 0.11 0.84 -0.75 4.32 4.52 1duyE1 LYS 91 HB2 0.00 0.05 0.10 -0.04 1.87 1.97 1duyE1 LYS 91 HB3 -0.01 -0.03 0.21 -0.04 1.79 1.92 1duyE1 LYS 91 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 1duyE1 LYS 91 HG3 0.01 -0.03 -0.38 -0.04 1.46 1.02 1duyE1 LYS 91 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1duyE1 LYS 91 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1duyE1 LYS 91 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1duyE1 LYS 91 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1duyE1 ILE 92 H 0.01 0.22 0.17 -0.55 8.25 8.10 1duyE1 ILE 92 HA 0.01 0.33 1.11 -0.75 4.18 4.88 1duyE1 ILE 92 HB 0.01 -0.01 0.06 -0.04 1.89 1.91 1duyE1 ILE 92 HG12 -0.00 -0.01 -0.26 -0.04 1.49 1.17 1duyE1 ILE 92 HG13 0.00 0.07 -0.29 -0.04 1.21 0.95 1duyE1 ILE 92 HG23 0.02 -0.02 -0.28 -0.04 0.93 0.62 1duyE1 ILE 92 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.70 1duyE1 VAL 93 H 0.04 0.68 0.31 -0.55 8.24 8.72 1duyE1 VAL 93 HA 0.05 0.15 0.95 -0.75 4.13 4.52 1duyE1 VAL 93 HB 0.07 -0.06 0.08 -0.04 2.12 2.17 1duyE1 VAL 93 HG13 0.09 0.04 -0.06 -0.04 0.97 1.00 1duyE1 VAL 93 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 1duyE1 LYS 94 H 0.06 0.15 0.13 -0.55 8.42 8.21 1duyE1 LYS 94 HA 0.13 0.07 0.65 -0.75 4.32 4.41 1duyE1 LYS 94 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 1duyE1 LYS 94 HB3 0.08 0.11 0.05 -0.04 1.79 1.99 1duyE1 LYS 94 HG2 0.06 -0.02 -0.06 -0.04 1.46 1.39 1duyE1 LYS 94 HG3 0.04 0.00 0.02 -0.04 1.46 1.49 1duyE1 LYS 94 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1duyE1 LYS 94 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 1duyE1 LYS 94 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1duyE1 LYS 94 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1duyE1 TRP 95 H 0.34 0.74 0.38 -0.55 7.97 8.88 1duyE1 TRP 95 HA 0.07 0.14 0.52 -0.75 4.62 4.60 1duyE1 TRP 95 HB2 0.05 -0.03 -0.14 -0.04 3.23 3.06 1duyE1 TRP 95 HB3 0.14 -0.06 0.10 -0.04 3.23 3.37 1duyE1 TRP 95 HD1 0.08 0.24 -0.22 -0.04 7.22 7.27 1duyE1 TRP 95 HE1 0.12 -0.04 -0.03 -0.04 10.20 10.21 1duyE1 TRP 95 HE3 0.30 -0.05 -0.04 -0.04 7.59 7.76 1duyE1 TRP 95 HZ2 0.19 0.03 0.02 -0.04 7.44 7.64 1duyE1 TRP 95 HZ3 0.31 0.04 -0.04 -0.04 7.13 7.40 1duyE1 TRP 95 HH2 0.17 -0.01 -0.04 -0.04 7.19 7.27 1duyE1 ASP 96 H -0.16 0.34 0.18 -0.55 8.40 8.21 1duyE1 ASP 96 HA -0.40 0.13 0.78 -0.75 4.63 4.39 1duyE1 ASP 96 HB2 -0.09 0.08 -0.05 -0.04 2.71 2.61 1duyE1 ASP 96 HB3 -0.09 0.01 0.11 -0.04 2.70 2.68 1duyE1 ARG 97 H -0.77 0.20 0.08 -0.55 8.46 7.42 1duyE1 ARG 97 HA -0.47 0.07 0.35 -0.75 4.34 3.54 1duyE1 ARG 97 HB2 -0.05 -0.01 0.16 -0.04 1.90 1.96 1duyE1 ARG 97 HB3 -0.71 0.01 0.11 -0.04 1.80 1.18 1duyE1 ARG 97 HG2 -0.28 -0.04 0.08 -0.04 1.67 1.39 1duyE1 ARG 97 HG3 -0.12 0.03 -0.12 -0.04 1.67 1.42 1duyE1 ARG 97 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 1duyE1 ARG 97 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 1duyE1 ASP 98 H -0.17 0.01 -0.50 -0.55 8.40 7.19 1duyE1 ASP 98 HA -0.00 0.24 0.94 -0.75 4.63 5.06 1duyE1 ASP 98 HB2 -0.04 -0.02 0.00 -0.04 2.71 2.61 1duyE1 ASP 98 HB3 -0.05 -0.02 0.10 -0.04 2.70 2.68 1duyE1 MET 99 H 0.02 0.47 -0.33 -0.55 8.47 8.09 1duyE1 MET 99 HA 0.02 0.14 0.39 -0.75 4.52 4.32 1duyE1 MET 99 HB2 -0.00 -0.00 -0.00 -0.04 2.15 2.11 1duyE1 MET 99 HB3 0.04 0.01 0.10 -0.04 2.03 2.14 1duyE1 MET 99 HG2 0.00 0.06 0.16 -0.04 2.63 2.81 1duyE1 MET 99 HG3 -0.02 -0.02 -0.39 -0.04 2.56 2.09 1duyE1 MET 99 HE3 0.02 0.00 0.05 -0.04 2.10 2.13