============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 -1.101 153.602 -40.893 -99.200 -91.000 TYR 13 0.840 9.720 144.144 -34.903 -99.200 -91.000 TYR 32 0.840 2.782 136.512 -36.368 -99.200 -91.000 TYR 45 0.840 5.931 154.564 -49.095 -99.200 -91.000 TYR 51 0.840 10.954 156.806 -47.880 -99.200 -91.000 HIS 55 0.900 16.692 165.260 -45.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df3R1 GLU 19 HA -0.03 -0.00 0.10 -0.75 4.29 3.60 3df3R1 GLU 19 HB2 -0.07 -0.00 0.02 -0.04 2.09 1.99 3df3R1 GLU 19 HB3 -0.17 -0.01 -0.09 -0.04 1.99 1.68 3df3R1 GLU 19 HG2 -0.22 -0.01 0.05 -0.04 2.34 2.12 3df3R1 GLU 19 HG3 -0.05 0.03 0.01 -0.04 2.34 2.29 3df3R1 ILE 20 H -0.07 0.23 -0.07 -0.55 8.25 7.79 3df3R1 ILE 20 HA -0.06 0.13 0.52 -0.75 4.18 4.02 3df3R1 ILE 20 HB -0.04 -0.03 0.11 -0.04 1.89 1.89 3df3R1 ILE 20 HG12 -0.12 -0.00 -0.21 -0.04 1.49 1.13 3df3R1 ILE 20 HG13 -0.07 0.02 0.03 -0.04 1.21 1.15 3df3R1 ILE 20 HG23 -0.09 0.03 -0.22 -0.04 0.93 0.60 3df3R1 ILE 20 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.79 3df3R1 ASP 21 H -0.04 0.26 -0.09 -0.55 8.40 7.99 3df3R1 ASP 21 HA -0.03 0.06 0.46 -0.75 4.63 4.36 3df3R1 ASP 21 HB2 -0.09 0.31 -0.01 -0.04 2.71 2.88 3df3R1 ASP 21 HB3 -0.11 -0.05 -0.02 -0.04 2.70 2.48 3df3R1 TYR 22 H 0.16 0.20 0.09 -0.55 8.29 8.19 3df3R1 TYR 22 HA -0.03 0.13 0.22 -0.75 4.56 4.13 3df3R1 TYR 22 HB2 -0.04 0.05 -0.03 -0.04 3.06 3.00 3df3R1 TYR 22 HB3 -0.05 0.05 0.05 -0.04 2.98 2.99 3df3R1 TYR 22 HD2 -0.02 0.02 -0.09 -0.04 7.15 7.02 3df3R1 TYR 22 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.80 3df3R1 LYS 23 H -0.73 0.00 -0.34 -0.55 8.42 6.79 3df3R1 LYS 23 HA -0.13 0.14 0.41 -0.75 4.32 3.99 3df3R1 LYS 23 HB2 -0.20 0.05 0.07 -0.04 1.87 1.75 3df3R1 LYS 23 HB3 -0.55 -0.04 0.06 -0.04 1.79 1.22 3df3R1 LYS 23 HG2 -0.18 0.01 -0.04 -0.04 1.46 1.20 3df3R1 LYS 23 HG3 -0.17 -0.05 -0.15 -0.04 1.46 1.05 3df3R1 LYS 23 HD2 -0.08 -0.00 -0.26 -0.04 1.69 1.30 3df3R1 LYS 23 HD3 -0.09 0.02 -0.06 -0.04 1.68 1.51 3df3R1 LYS 23 HE2 -0.07 0.01 -0.07 -0.04 2.99 2.82 3df3R1 LYS 23 HE3 -0.07 -0.05 -0.17 -0.04 2.99 2.67 3df3R1 ASP 24 H -0.13 0.21 -0.32 -0.55 8.40 7.61 3df3R1 ASP 24 HA -0.05 0.05 0.43 -0.75 4.63 4.31 3df3R1 ASP 24 HB2 -0.07 -0.02 0.10 -0.04 2.71 2.69 3df3R1 ASP 24 HB3 -0.04 0.12 0.18 -0.04 2.70 2.92 3df3R1 ILE 25 H -0.02 0.90 -0.02 -0.55 8.25 8.56 3df3R1 ILE 25 HA 0.02 0.06 0.22 -0.75 4.18 3.73 3df3R1 ILE 25 HB 0.01 0.05 0.11 -0.04 1.89 2.02 3df3R1 ILE 25 HG12 -0.00 0.15 0.19 -0.04 1.49 1.79 3df3R1 ILE 25 HG13 -0.00 -0.11 -0.09 -0.04 1.21 0.97 3df3R1 ILE 25 HG23 0.03 0.04 0.10 -0.04 0.93 1.05 3df3R1 ILE 25 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 3df3R1 ALA 26 H -0.01 -0.03 -0.68 -0.55 8.40 7.13 3df3R1 ALA 26 HA -0.00 0.15 0.49 -0.75 4.34 4.22 3df3R1 ALA 26 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 3df3R1 THR 27 H 0.01 0.13 0.02 -0.55 8.28 7.88 3df3R1 THR 27 HA 0.02 0.05 0.35 -0.75 4.39 4.05 3df3R1 THR 27 HB 0.06 0.07 0.06 -0.04 4.32 4.47 3df3R1 THR 27 HG23 0.20 0.01 -0.05 -0.04 1.22 1.35 3df3R1 LEU 28 H 0.06 0.36 -0.33 -0.55 8.37 7.91 3df3R1 LEU 28 HA 0.26 0.01 0.30 -0.75 4.35 4.16 3df3R1 LEU 28 HB2 0.04 0.15 -0.11 -0.04 1.64 1.69 3df3R1 LEU 28 HB3 0.06 -0.02 -0.09 -0.04 1.64 1.55 3df3R1 LEU 28 HG 0.03 0.29 -0.18 -0.04 1.64 1.74 3df3R1 LEU 28 HD13 0.03 -0.01 -0.27 -0.04 0.93 0.63 3df3R1 LEU 28 HD23 0.03 -0.05 -0.22 -0.04 0.89 0.61 3df3R1 LYS 29 H 0.02 0.37 -0.35 -0.55 8.42 7.91 3df3R1 LYS 29 HA 0.01 0.05 0.31 -0.75 4.32 3.94 3df3R1 LYS 29 HB2 -0.01 0.17 0.12 -0.04 1.87 2.11 3df3R1 LYS 29 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 3df3R1 LYS 29 HG2 0.01 -0.04 0.08 -0.04 1.46 1.46 3df3R1 LYS 29 HG3 0.01 0.48 0.23 -0.04 1.46 2.14 3df3R1 LYS 29 HD2 -0.00 -0.06 0.04 -0.04 1.69 1.62 3df3R1 LYS 29 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 3df3R1 LYS 29 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.85 3df3R1 LYS 29 HE3 -0.01 0.05 0.09 -0.04 2.99 3.08 3df3R1 ASN 30 H -0.07 0.30 -0.93 -0.55 8.53 7.29 3df3R1 ASN 30 HA -0.17 0.07 0.61 -0.75 4.76 4.51 3df3R1 ASN 30 HB2 -0.75 0.14 0.09 -0.04 2.88 2.32 3df3R1 ASN 30 HB3 -0.47 -0.10 0.06 -0.04 2.79 2.23 3df3R1 ASN 30 HD21 -0.09 -0.06 -0.03 -0.04 7.03 6.81 3df3R1 ASN 30 HD22 -0.17 -0.04 0.01 -0.04 7.74 7.50 3df3R1 TYR 31 H 0.02 0.51 -0.04 -0.55 8.29 8.22 3df3R1 TYR 31 HA 0.00 0.12 0.80 -0.75 4.56 4.73 3df3R1 TYR 31 HB2 -0.01 0.04 0.16 -0.04 3.06 3.21 3df3R1 TYR 31 HB3 -0.00 -0.08 0.19 -0.04 2.98 3.05 3df3R1 TYR 31 HD2 -0.00 0.01 -0.03 -0.04 7.15 7.09 3df3R1 TYR 31 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 3df3R1 ILE 32 H 0.00 0.35 -0.62 -0.55 8.25 7.44 3df3R1 ILE 32 HA 0.04 0.11 0.59 -0.75 4.18 4.17 3df3R1 ILE 32 HB 0.02 -0.02 -0.07 -0.04 1.89 1.78 3df3R1 ILE 32 HG12 0.04 0.03 -0.15 -0.04 1.49 1.36 3df3R1 ILE 32 HG13 0.08 -0.01 -0.65 -0.04 1.21 0.58 3df3R1 ILE 32 HG23 0.02 0.08 -0.32 -0.04 0.93 0.67 3df3R1 ILE 32 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 3df3R1 THR 33 H 0.02 0.45 -0.05 -0.55 8.28 8.16 3df3R1 THR 33 HA 0.01 0.15 0.40 -0.75 4.39 4.19 3df3R1 THR 33 HB 0.01 -0.09 0.18 -0.04 4.32 4.38 3df3R1 THR 33 HG23 0.02 0.07 -0.06 -0.04 1.22 1.20 3df3R1 GLU 34 H 0.01 0.07 0.14 -0.55 8.60 8.29 3df3R1 GLU 34 HA 0.02 0.28 0.60 -0.75 4.29 4.43 3df3R1 GLU 34 HB2 0.01 -0.07 0.11 -0.04 2.09 2.11 3df3R1 GLU 34 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 3df3R1 GLU 34 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 3df3R1 GLU 34 HG3 0.01 0.10 0.01 -0.04 2.34 2.42 3df3R1 SER 35 H 0.02 0.06 -0.00 -0.55 8.46 7.99 3df3R1 SER 35 HA 0.03 -0.01 0.47 -0.75 4.49 4.22 3df3R1 SER 35 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 3df3R1 SER 35 HB3 0.03 0.04 0.20 -0.04 3.93 4.16 3df3R1 GLY 36 H 0.03 0.18 -1.31 -0.55 8.43 6.78 3df3R1 GLY 36 HA2 0.03 0.12 0.04 -0.51 4.01 3.69 3df3R1 GLY 36 HA3 0.04 0.20 0.06 -0.51 4.01 3.80 3df3R1 LYS 37 H 0.03 -0.10 -0.91 -0.55 8.42 6.89 3df3R1 LYS 37 HA 0.03 0.09 0.40 -0.75 4.32 4.09 3df3R1 LYS 37 HB2 0.03 0.08 -0.01 -0.04 1.87 1.93 3df3R1 LYS 37 HB3 0.04 0.03 0.05 -0.04 1.79 1.86 3df3R1 LYS 37 HG2 0.03 -0.15 -0.10 -0.04 1.46 1.19 3df3R1 LYS 37 HG3 0.03 -0.03 -0.12 -0.04 1.46 1.29 3df3R1 LYS 37 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.58 3df3R1 LYS 37 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 3df3R1 LYS 37 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 3df3R1 LYS 37 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 3df3R1 ILE 38 H 0.02 0.04 0.16 -0.55 8.25 7.93 3df3R1 ILE 38 HA 0.05 0.38 0.64 -0.75 4.18 4.50 3df3R1 ILE 38 HB 0.04 0.06 0.11 -0.04 1.89 2.06 3df3R1 ILE 38 HG12 0.02 -0.06 -0.16 -0.04 1.49 1.25 3df3R1 ILE 38 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.11 3df3R1 ILE 38 HG23 0.01 0.02 0.10 -0.04 0.93 1.02 3df3R1 ILE 38 HD13 0.01 -0.03 0.08 -0.04 0.88 0.90 3df3R1 VAL 39 H 0.09 0.37 0.01 -0.55 8.24 8.16 3df3R1 VAL 39 HA 0.04 0.09 0.55 -0.75 4.13 4.06 3df3R1 VAL 39 HB 0.05 -0.03 -0.03 -0.04 2.12 2.07 3df3R1 VAL 39 HG13 0.03 0.01 -0.20 -0.04 0.97 0.78 3df3R1 VAL 39 HG23 0.16 0.03 0.00 -0.04 0.95 1.09 3df3R1 PRO 40 HA 0.03 0.09 0.41 -0.51 4.44 4.45 3df3R1 PRO 40 HB2 0.03 -0.20 0.10 -0.04 2.28 2.16 3df3R1 PRO 40 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 3df3R1 PRO 40 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 3df3R1 PRO 40 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 3df3R1 PRO 40 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 3df3R1 PRO 40 HD3 0.03 0.27 0.25 -0.04 3.65 4.16 3df3R1 SER 41 H 0.02 0.16 0.16 -0.55 8.46 8.26 3df3R1 SER 41 HA 0.04 0.15 0.39 -0.75 4.49 4.31 3df3R1 SER 41 HB2 0.02 0.15 0.01 -0.04 3.95 4.09 3df3R1 SER 41 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 3df3R1 ARG 42 H 0.02 0.01 -0.35 -0.55 8.46 7.60 3df3R1 ARG 42 HA 0.02 0.17 0.58 -0.75 4.34 4.36 3df3R1 ARG 42 HB2 0.01 0.09 -0.02 -0.04 1.90 1.94 3df3R1 ARG 42 HB3 0.01 0.01 0.05 -0.04 1.80 1.84 3df3R1 ARG 42 HG2 0.02 -0.10 0.06 -0.04 1.67 1.61 3df3R1 ARG 42 HG3 0.02 -0.05 0.06 -0.04 1.67 1.66 3df3R1 ARG 42 HD2 0.01 0.05 -0.02 -0.04 3.22 3.23 3df3R1 ARG 42 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3df3R1 ILE 43 H 0.03 0.06 -0.07 -0.55 8.25 7.72 3df3R1 ILE 43 HA 0.02 0.05 0.30 -0.75 4.18 3.80 3df3R1 ILE 43 HB 0.03 0.09 -0.01 -0.04 1.89 1.97 3df3R1 ILE 43 HG12 0.02 0.03 0.05 -0.04 1.49 1.54 3df3R1 ILE 43 HG13 0.02 -0.15 0.09 -0.04 1.21 1.13 3df3R1 ILE 43 HG23 0.02 0.02 -0.02 -0.04 0.93 0.90 3df3R1 ILE 43 HD13 0.02 0.01 0.05 -0.04 0.88 0.91 3df3R1 THR 44 H 0.05 0.03 -0.83 -0.55 8.28 6.98 3df3R1 THR 44 HA 0.06 0.18 0.70 -0.75 4.39 4.58 3df3R1 THR 44 HB 0.12 -0.05 -0.02 -0.04 4.32 4.32 3df3R1 THR 44 HG23 0.24 -0.01 -0.08 -0.04 1.22 1.33 3df3R1 GLY 45 H 0.04 0.10 -0.18 -0.55 8.43 7.85 3df3R1 GLY 45 HA2 0.03 -0.04 0.41 -0.51 4.01 3.90 3df3R1 GLY 45 HA3 0.03 0.01 0.42 -0.51 4.01 3.97 3df3R1 THR 46 H 0.06 0.10 -0.23 -0.55 8.28 7.66 3df3R1 THR 46 HA 0.08 0.15 0.64 -0.75 4.39 4.50 3df3R1 THR 46 HB 0.12 0.10 -0.03 -0.04 4.32 4.46 3df3R1 THR 46 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.15 3df3R1 ARG 47 H 0.08 0.13 0.15 -0.55 8.46 8.27 3df3R1 ARG 47 HA -0.04 0.13 0.47 -0.75 4.34 4.15 3df3R1 ARG 47 HB2 -0.27 -0.10 0.14 -0.04 1.90 1.63 3df3R1 ARG 47 HB3 -0.21 -0.08 0.12 -0.04 1.80 1.59 3df3R1 ARG 47 HG2 -0.08 0.08 0.07 -0.04 1.67 1.70 3df3R1 ARG 47 HG3 -0.02 0.06 0.13 -0.04 1.67 1.80 3df3R1 ARG 47 HD2 -0.14 0.08 0.04 -0.04 3.22 3.16 3df3R1 ARG 47 HD3 -0.67 -0.01 0.04 -0.04 3.22 2.55 3df3R1 ALA 48 H -0.04 0.21 0.21 -0.55 8.40 8.23 3df3R1 ALA 48 HA -0.01 0.11 0.45 -0.75 4.34 4.14 3df3R1 ALA 48 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 3df3R1 LYS 49 H -0.10 0.09 -0.09 -0.55 8.42 7.77 3df3R1 LYS 49 HA -0.04 0.10 0.38 -0.75 4.32 4.01 3df3R1 LYS 49 HB2 -0.11 0.03 0.10 -0.04 1.87 1.85 3df3R1 LYS 49 HB3 -0.28 -0.05 0.06 -0.04 1.79 1.48 3df3R1 LYS 49 HG2 -0.04 0.03 -0.25 -0.04 1.46 1.16 3df3R1 LYS 49 HG3 -0.05 0.02 0.03 -0.04 1.46 1.42 3df3R1 LYS 49 HD2 -0.12 0.01 0.00 -0.04 1.69 1.54 3df3R1 LYS 49 HD3 -0.31 -0.01 -0.04 -0.04 1.68 1.28 3df3R1 LYS 49 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3df3R1 LYS 49 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 3df3R1 TYR 50 H -0.06 0.05 -0.38 -0.55 8.29 7.35 3df3R1 TYR 50 HA -0.05 0.10 0.50 -0.75 4.56 4.37 3df3R1 TYR 50 HB2 -0.04 0.03 0.10 -0.04 3.06 3.10 3df3R1 TYR 50 HB3 -0.07 0.09 -0.03 -0.04 2.98 2.92 3df3R1 TYR 50 HD2 -0.02 -0.00 -0.03 -0.04 7.15 7.05 3df3R1 TYR 50 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 3df3R1 GLN 51 H 0.05 0.53 -0.09 -0.55 8.47 8.41 3df3R1 GLN 51 HA -0.06 0.05 0.35 -0.75 4.36 3.94 3df3R1 GLN 51 HB2 0.00 0.07 0.04 -0.04 2.15 2.22 3df3R1 GLN 51 HB3 -0.00 0.07 0.20 -0.04 2.02 2.25 3df3R1 GLN 51 HG2 -0.00 -0.09 -0.00 -0.04 2.40 2.26 3df3R1 GLN 51 HG3 -0.02 -0.00 -0.19 -0.04 2.39 2.14 3df3R1 GLN 51 HE21 0.01 0.30 -0.03 -0.04 6.97 7.21 3df3R1 GLN 51 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 3df3R1 ARG 52 H 0.00 0.48 -0.28 -0.55 8.46 8.11 3df3R1 ARG 52 HA -0.01 0.02 0.39 -0.75 4.34 3.98 3df3R1 ARG 52 HB2 0.00 0.07 0.16 -0.04 1.90 2.09 3df3R1 ARG 52 HB3 -0.01 -0.02 0.00 -0.04 1.80 1.74 3df3R1 ARG 52 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 3df3R1 ARG 52 HG3 -0.01 0.19 0.05 -0.04 1.67 1.86 3df3R1 ARG 52 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 3df3R1 ARG 52 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3df3R1 GLN 53 H 0.02 0.31 -0.01 -0.55 8.47 8.24 3df3R1 GLN 53 HA -0.01 -0.01 0.36 -0.75 4.36 3.95 3df3R1 GLN 53 HB2 0.03 0.01 0.16 -0.04 2.15 2.31 3df3R1 GLN 53 HB3 0.01 0.09 0.07 -0.04 2.02 2.16 3df3R1 GLN 53 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.34 3df3R1 GLN 53 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 3df3R1 GLN 53 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 3df3R1 GLN 53 HE22 0.05 0.00 0.03 -0.04 7.69 7.72 3df3R1 LEU 54 H -0.04 0.55 -0.39 -0.55 8.37 7.94 3df3R1 LEU 54 HA -0.10 0.03 0.49 -0.75 4.35 4.03 3df3R1 LEU 54 HB2 -0.19 0.08 0.09 -0.04 1.64 1.58 3df3R1 LEU 54 HB3 -0.15 -0.01 0.18 -0.04 1.64 1.63 3df3R1 LEU 54 HG -0.25 -0.09 -0.18 -0.04 1.64 1.08 3df3R1 LEU 54 HD13 -0.87 0.04 -0.04 -0.04 0.93 0.01 3df3R1 LEU 54 HD23 -0.31 -0.01 -0.05 -0.04 0.89 0.48 3df3R1 ALA 55 H -0.07 0.91 0.18 -0.55 8.40 8.88 3df3R1 ALA 55 HA -0.05 -0.00 0.38 -0.75 4.34 3.92 3df3R1 ALA 55 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.46 3df3R1 ARG 56 H -0.04 0.59 -0.32 -0.55 8.46 8.13 3df3R1 ARG 56 HA -0.07 -0.03 0.39 -0.75 4.34 3.87 3df3R1 ARG 56 HB2 -0.04 0.17 0.05 -0.04 1.90 2.04 3df3R1 ARG 56 HB3 -0.05 -0.09 0.03 -0.04 1.80 1.65 3df3R1 ARG 56 HG2 -0.03 -0.08 0.01 -0.04 1.67 1.53 3df3R1 ARG 56 HG3 -0.03 0.44 0.04 -0.04 1.67 2.09 3df3R1 ARG 56 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 3df3R1 ARG 56 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.07 3df3R1 ALA 57 H -0.04 0.63 -0.25 -0.55 8.40 8.19 3df3R1 ALA 57 HA 0.00 -0.08 0.35 -0.75 4.34 3.86 3df3R1 ALA 57 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.35 3df3R1 ILE 58 H -0.04 0.39 -0.20 -0.55 8.25 7.85 3df3R1 ILE 58 HA -0.02 0.02 0.28 -0.75 4.18 3.70 3df3R1 ILE 58 HB -0.04 0.18 0.14 -0.04 1.89 2.13 3df3R1 ILE 58 HG12 0.02 0.09 -0.01 -0.04 1.49 1.55 3df3R1 ILE 58 HG13 0.02 -0.06 -0.05 -0.04 1.21 1.07 3df3R1 ILE 58 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.71 3df3R1 ILE 58 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.74 3df3R1 LYS 59 H -0.12 0.34 -0.29 -0.55 8.42 7.79 3df3R1 LYS 59 HA -0.26 0.05 0.38 -0.75 4.32 3.74 3df3R1 LYS 59 HB2 -0.24 0.14 0.24 -0.04 1.87 1.97 3df3R1 LYS 59 HB3 -0.40 -0.05 0.02 -0.04 1.79 1.32 3df3R1 LYS 59 HG2 -0.08 -0.02 0.01 -0.04 1.46 1.33 3df3R1 LYS 59 HG3 -0.09 0.17 0.05 -0.04 1.46 1.55 3df3R1 LYS 59 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 3df3R1 LYS 59 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 3df3R1 LYS 59 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3df3R1 LYS 59 HE3 -0.03 0.02 -0.13 -0.04 2.99 2.81 3df3R1 ARG 60 H -0.28 0.51 0.07 -0.55 8.46 8.21 3df3R1 ARG 60 HA -0.53 0.00 0.34 -0.75 4.34 3.40 3df3R1 ARG 60 HB2 -0.34 -0.04 -0.01 -0.04 1.90 1.47 3df3R1 ARG 60 HB3 -0.24 -0.03 0.10 -0.04 1.80 1.59 3df3R1 ARG 60 HG2 -0.12 0.34 0.10 -0.04 1.67 1.95 3df3R1 ARG 60 HG3 -0.07 0.26 0.17 -0.04 1.67 1.99 3df3R1 ARG 60 HD2 0.11 -0.13 0.00 -0.04 3.22 3.17 3df3R1 ARG 60 HD3 -0.08 -0.05 -0.02 -0.04 3.22 3.03 3df3R1 ALA 61 H -0.11 0.56 -0.51 -0.55 8.40 7.79 3df3R1 ALA 61 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 3df3R1 ALA 61 HB3 0.06 0.02 0.01 -0.04 1.41 1.45 3df3R1 ARG 62 H -0.12 0.66 -0.04 -0.55 8.46 8.40 3df3R1 ARG 62 HA -0.03 0.05 0.41 -0.75 4.34 4.01 3df3R1 ARG 62 HB2 -0.19 0.15 0.16 -0.04 1.90 1.98 3df3R1 ARG 62 HB3 -0.69 -0.12 -0.00 -0.04 1.80 0.95 3df3R1 ARG 62 HG2 -0.19 0.01 -0.34 -0.04 1.67 1.11 3df3R1 ARG 62 HG3 -0.13 0.27 0.04 -0.04 1.67 1.81 3df3R1 ARG 62 HD2 -0.20 -0.10 -0.15 -0.04 3.22 2.73 3df3R1 ARG 62 HD3 -0.47 -0.11 -0.06 -0.04 3.22 2.54 3df3R1 TYR 63 H 0.10 0.34 -0.61 -0.55 8.29 7.56 3df3R1 TYR 63 HA 0.10 0.08 0.61 -0.75 4.56 4.59 3df3R1 TYR 63 HB2 -0.05 0.16 0.07 -0.04 3.06 3.20 3df3R1 TYR 63 HB3 0.01 -0.07 0.15 -0.04 2.98 3.02 3df3R1 TYR 63 HD2 -0.06 -0.11 -0.24 -0.04 7.15 6.70 3df3R1 TYR 63 HE2 -0.07 -0.03 -0.05 -0.04 6.85 6.66 3df3R1 LEU 64 H 0.08 0.49 -0.42 -0.55 8.37 7.98 3df3R1 LEU 64 HA 0.05 0.15 0.84 -0.75 4.35 4.64 3df3R1 LEU 64 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 3df3R1 LEU 64 HB3 0.05 -0.05 0.18 -0.04 1.64 1.79 3df3R1 LEU 64 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 3df3R1 LEU 64 HD13 -0.08 0.12 -0.33 -0.04 0.93 0.61 3df3R1 LEU 64 HD23 -0.11 -0.03 -0.02 -0.04 0.89 0.68 3df3R1 SER 65 H 0.10 0.29 -0.20 -0.55 8.46 8.10 3df3R1 SER 65 HA 0.07 0.12 0.34 -0.75 4.49 4.27 3df3R1 SER 65 HB2 0.04 -0.05 -0.15 -0.04 3.95 3.76 3df3R1 SER 65 HB3 0.03 0.13 0.02 -0.04 3.93 4.07 3df3R1 LEU 66 H 0.06 0.29 -0.31 -0.55 8.37 7.85 3df3R1 LEU 66 HA 0.04 0.12 0.69 -0.75 4.35 4.45 3df3R1 LEU 66 HB2 0.08 0.03 -0.02 -0.04 1.64 1.69 3df3R1 LEU 66 HB3 0.06 -0.04 0.10 -0.04 1.64 1.72 3df3R1 LEU 66 HG 0.07 0.22 -0.15 -0.04 1.64 1.75 3df3R1 LEU 66 HD13 0.20 -0.03 -0.04 -0.04 0.93 1.02 3df3R1 LEU 66 HD23 0.06 -0.01 0.01 -0.04 0.89 0.90 3df3R1 LEU 67 H 0.04 0.14 -0.13 -0.55 8.37 7.87 3df3R1 LEU 67 HA 0.02 0.17 0.55 -0.75 4.35 4.34 3df3R1 LEU 67 HB2 -0.01 -0.14 -0.32 -0.04 1.64 1.13 3df3R1 LEU 67 HB3 -0.02 0.13 -0.15 -0.04 1.64 1.56 3df3R1 LEU 67 HG 0.02 0.12 -0.20 -0.04 1.64 1.54 3df3R1 LEU 67 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.75 3df3R1 LEU 67 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 3df3R1 PRO 68 HA 0.09 0.08 0.63 -0.51 4.44 4.73 3df3R1 PRO 68 HB2 0.07 0.30 -0.07 -0.04 2.28 2.53 3df3R1 PRO 68 HB3 0.05 0.01 0.01 -0.04 2.02 2.04 3df3R1 PRO 68 HG2 0.03 -0.00 -0.00 -0.04 2.03 2.02 3df3R1 PRO 68 HG3 0.03 0.04 -0.01 -0.04 2.03 2.05 3df3R1 PRO 68 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 3df3R1 PRO 68 HD3 0.03 0.13 0.06 -0.04 3.65 3.82 3df3R1 TYR 69 H 0.28 0.23 0.18 -0.55 8.29 8.43 3df3R1 TYR 69 HA 0.06 0.09 0.41 -0.75 4.56 4.37 3df3R1 TYR 69 HB2 0.04 -0.03 0.17 -0.04 3.06 3.20 3df3R1 TYR 69 HB3 0.04 -0.07 -0.04 -0.04 2.98 2.87 3df3R1 TYR 69 HD2 0.04 0.02 0.06 -0.04 7.15 7.23 3df3R1 TYR 69 HE2 0.02 0.04 -0.01 -0.04 6.85 6.85 3df3R1 THR 70 H 0.17 0.16 -0.09 -0.55 8.28 7.96 3df3R1 THR 70 HA 0.08 0.66 0.49 -0.75 4.39 4.87 3df3R1 THR 70 HB 0.07 -0.01 0.18 -0.04 4.32 4.52 3df3R1 THR 70 HG23 0.12 0.04 -0.24 -0.04 1.22 1.09 3df3R1 ASP 71 H 0.05 0.09 0.09 -0.55 8.40 8.08 3df3R1 ASP 71 HA 0.05 0.24 0.48 -0.75 4.63 4.64 3df3R1 ASP 71 HB2 0.03 0.01 0.06 -0.04 2.71 2.76 3df3R1 ASP 71 HB3 0.03 0.28 -0.02 -0.04 2.70 2.95 3df3R1 ARG 72 H 0.07 -0.11 -0.28 -0.55 8.46 7.59 3df3R1 ARG 72 HA 0.06 0.19 0.62 -0.75 4.34 4.46 3df3R1 ARG 72 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 3df3R1 ARG 72 HB3 0.04 -0.20 0.12 -0.04 1.80 1.72 3df3R1 ARG 72 HG2 -0.13 0.03 -0.17 -0.04 1.67 1.37 3df3R1 ARG 72 HG3 -0.03 0.04 -0.01 -0.04 1.67 1.63 3df3R1 ARG 72 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.07 3df3R1 ARG 72 HD3 -0.10 0.02 -0.03 -0.04 3.22 3.07 3df3R1 HIS 73 H 0.14 -0.02 -0.07 -0.55 8.41 7.91 3df3R1 HIS 73 HA 0.03 0.34 0.66 -0.75 4.63 4.90 3df3R1 HIS 73 HB2 -0.01 -0.05 -0.02 -0.04 3.26 3.14 3df3R1 HIS 73 HB3 -0.02 0.03 0.05 -0.04 3.20 3.22 3df3R1 HIS 73 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3df3R1 HIS 73 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69