============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 36 0.900 51.333 29.692 54.876 -99.200 -91.000 PHE 37 1.000 46.800 26.039 48.242 -99.200 -91.000 TRP 50 1.040 54.409 36.072 42.920 -99.200 -91.000 TRP6 50 1.020 55.895 34.749 44.200 -99.200 -91.000 HIS 52 0.900 50.544 43.579 41.664 -99.200 -91.000 TRP 62 1.040 53.785 33.742 54.787 -99.200 -91.000 TRP6 62 1.020 52.348 34.152 56.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fjuB1 VAL 3 HA 0.01 -0.07 0.19 -0.75 4.13 3.51 3fjuB1 VAL 3 HB 0.01 -0.09 0.01 -0.04 2.12 2.01 3fjuB1 VAL 3 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 3fjuB1 VAL 3 HG23 0.01 0.00 -0.14 -0.04 0.95 0.79 3fjuB1 ARG 4 H 0.01 0.15 0.12 -0.55 8.46 8.19 3fjuB1 ARG 4 HA 0.01 0.17 0.83 -0.75 4.34 4.59 3fjuB1 ARG 4 HB2 0.01 0.04 0.01 -0.04 1.90 1.91 3fjuB1 ARG 4 HB3 0.01 -0.12 0.13 -0.04 1.80 1.77 3fjuB1 ARG 4 HG2 0.00 0.17 -0.23 -0.04 1.67 1.57 3fjuB1 ARG 4 HG3 0.00 0.01 0.07 -0.04 1.67 1.72 3fjuB1 ARG 4 HD2 0.01 -0.19 0.00 -0.04 3.22 3.00 3fjuB1 ARG 4 HD3 0.00 0.33 0.08 -0.04 3.22 3.59 3fjuB1 LYS 5 H 0.00 0.14 0.09 -0.55 8.42 8.10 3fjuB1 LYS 5 HA 0.01 0.29 0.79 -0.75 4.32 4.65 3fjuB1 LYS 5 HB2 0.00 -0.05 0.06 -0.04 1.87 1.84 3fjuB1 LYS 5 HB3 0.00 0.07 0.10 -0.04 1.79 1.92 3fjuB1 LYS 5 HG2 0.00 -0.08 -0.03 -0.04 1.46 1.31 3fjuB1 LYS 5 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 3fjuB1 LYS 5 HD2 0.01 0.08 0.04 -0.04 1.69 1.77 3fjuB1 LYS 5 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.52 3fjuB1 LYS 5 HE2 0.00 -0.10 0.01 -0.04 2.99 2.87 3fjuB1 LYS 5 HE3 -0.00 -0.00 0.12 -0.04 2.99 3.06 3fjuB1 CYS 6 H 0.00 0.57 0.15 -0.55 8.50 8.67 3fjuB1 CYS 6 HA 0.00 0.10 0.62 -0.75 4.58 4.55 3fjuB1 CYS 6 HB2 0.00 -0.03 -0.13 -0.04 2.97 2.77 3fjuB1 CYS 6 HB3 0.00 0.14 -0.51 -0.04 2.97 2.56 3fjuB1 LEU 7 H -0.00 0.00 0.17 -0.55 8.37 7.99 3fjuB1 LEU 7 HA -0.01 0.25 0.76 -0.75 4.35 4.60 3fjuB1 LEU 7 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.58 3fjuB1 LEU 7 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 3fjuB1 LEU 7 HG -0.00 -0.05 -0.25 -0.04 1.64 1.29 3fjuB1 LEU 7 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 3fjuB1 LEU 7 HD23 -0.01 0.06 0.00 -0.04 0.89 0.91 3fjuB1 SER 8 H -0.00 0.07 0.21 -0.55 8.46 8.19 3fjuB1 SER 8 HA -0.00 0.23 0.51 -0.75 4.49 4.48 3fjuB1 SER 8 HB2 -0.00 -0.00 0.17 -0.04 3.95 4.07 3fjuB1 SER 8 HB3 -0.00 0.17 -0.10 -0.04 3.93 3.96 3fjuB1 ASP 9 H 0.00 0.25 0.16 -0.55 8.40 8.27 3fjuB1 ASP 9 HA 0.00 -0.01 0.28 -0.75 4.63 4.15 3fjuB1 ASP 9 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 3fjuB1 ASP 9 HB3 0.00 0.15 0.10 -0.04 2.70 2.92 3fjuB1 THR 10 H 0.00 0.01 -0.36 -0.55 8.28 7.38 3fjuB1 THR 10 HA 0.00 0.18 0.43 -0.75 4.39 4.25 3fjuB1 THR 10 HB 0.00 0.07 0.10 -0.04 4.32 4.45 3fjuB1 THR 10 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 3fjuB1 ASP 11 H 0.00 0.36 -0.28 -0.55 8.40 7.94 3fjuB1 ASP 11 HA 0.00 0.15 0.71 -0.75 4.63 4.73 3fjuB1 ASP 11 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 3fjuB1 ASP 11 HB3 0.00 0.14 0.18 -0.04 2.70 2.98 3fjuB1 CYS 12 H 0.00 0.29 -0.36 -0.55 8.50 7.89 3fjuB1 CYS 12 HA 0.00 0.15 0.64 -0.75 4.58 4.62 3fjuB1 CYS 12 HB2 0.00 0.32 -0.07 -0.04 2.97 3.18 3fjuB1 CYS 12 HB3 0.01 -0.10 -0.05 -0.04 2.97 2.78 3fjuB1 THR 13 H 0.00 0.15 0.12 -0.55 8.28 8.01 3fjuB1 THR 13 HA 0.00 0.22 0.78 -0.75 4.39 4.64 3fjuB1 THR 13 HB 0.00 -0.07 0.13 -0.04 4.32 4.33 3fjuB1 THR 13 HG23 0.00 0.04 -0.17 -0.04 1.22 1.05 3fjuB1 ASN 14 H 0.00 0.20 0.14 -0.55 8.53 8.33 3fjuB1 ASN 14 HA 0.00 0.06 0.34 -0.75 4.76 4.41 3fjuB1 ASN 14 HB2 0.00 0.11 -0.20 -0.04 2.88 2.76 3fjuB1 ASN 14 HB3 0.00 0.01 0.18 -0.04 2.79 2.95 3fjuB1 ASN 14 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 3fjuB1 ASN 14 HD22 0.00 0.02 -0.13 -0.04 7.74 7.60 3fjuB1 GLY 15 H 0.00 0.07 -0.28 -0.55 8.43 7.68 3fjuB1 GLY 15 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 3fjuB1 GLY 15 HA3 0.00 0.04 0.41 -0.51 4.01 3.95 3fjuB1 GLU 16 H 0.01 0.40 -0.46 -0.55 8.60 8.00 3fjuB1 GLU 16 HA 0.01 -0.04 0.35 -0.75 4.29 3.86 3fjuB1 GLU 16 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 3fjuB1 GLU 16 HB3 0.01 -0.05 -0.10 -0.04 1.99 1.81 3fjuB1 GLU 16 HG2 0.01 -0.16 -0.28 -0.04 2.34 1.86 3fjuB1 GLU 16 HG3 0.01 0.15 -0.09 -0.04 2.34 2.37 3fjuB1 LYS 17 H 0.01 0.62 0.33 -0.55 8.42 8.82 3fjuB1 LYS 17 HA 0.01 0.17 0.94 -0.75 4.32 4.68 3fjuB1 LYS 17 HB2 0.01 0.00 -0.02 -0.04 1.87 1.83 3fjuB1 LYS 17 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 3fjuB1 LYS 17 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.36 3fjuB1 LYS 17 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 3fjuB1 LYS 17 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 3fjuB1 LYS 17 HD3 0.00 0.23 -0.35 -0.04 1.68 1.53 3fjuB1 LYS 17 HE2 0.00 0.09 -0.02 -0.04 2.99 3.03 3fjuB1 LYS 17 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 3fjuB1 CYS 18 H 0.01 0.06 -0.01 -0.55 8.50 8.01 3fjuB1 CYS 18 HA 0.01 0.21 0.45 -0.75 4.58 4.49 3fjuB1 CYS 18 HB2 0.00 0.01 -0.53 -0.04 2.97 2.41 3fjuB1 CYS 18 HB3 0.00 -0.05 -0.22 -0.04 2.97 2.66 3fjuB1 VAL 19 H 0.01 0.87 0.24 -0.55 8.24 8.82 3fjuB1 VAL 19 HA 0.02 0.06 0.65 -0.75 4.13 4.10 3fjuB1 VAL 19 HB 0.03 -0.03 0.17 -0.04 2.12 2.24 3fjuB1 VAL 19 HG13 0.04 -0.04 -0.02 -0.04 0.97 0.91 3fjuB1 VAL 19 HG23 0.03 0.05 -0.02 -0.04 0.95 0.96 3fjuB1 GLN 20 H 0.00 0.19 0.15 -0.55 8.47 8.27 3fjuB1 GLN 20 HA -0.01 0.12 0.16 -0.75 4.36 3.88 3fjuB1 GLN 20 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 3fjuB1 GLN 20 HB3 -0.02 0.06 0.02 -0.04 2.02 2.04 3fjuB1 GLN 20 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.40 3fjuB1 GLN 20 HG3 -0.00 0.00 0.02 -0.04 2.39 2.37 3fjuB1 GLN 20 HE21 -0.00 0.45 -0.12 -0.04 6.97 7.26 3fjuB1 GLN 20 HE22 -0.00 -0.09 -0.11 -0.04 7.69 7.44 3fjuB1 LYS 21 H -0.01 0.02 -0.14 -0.55 8.42 7.75 3fjuB1 LYS 21 HA -0.09 0.11 0.34 -0.75 4.32 3.93 3fjuB1 LYS 21 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.84 3fjuB1 LYS 21 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 3fjuB1 LYS 21 HG2 -0.35 0.03 -0.03 -0.04 1.46 1.07 3fjuB1 LYS 21 HG3 -0.16 0.00 0.03 -0.04 1.46 1.30 3fjuB1 LYS 21 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 3fjuB1 LYS 21 HD3 -0.31 0.03 -0.04 -0.04 1.68 1.33 3fjuB1 LYS 21 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3fjuB1 LYS 21 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.93 3fjuB1 ASN 22 H -0.01 -0.01 -0.23 -0.55 8.53 7.73 3fjuB1 ASN 22 HA -0.05 0.27 0.94 -0.75 4.76 5.16 3fjuB1 ASN 22 HB2 0.02 -0.01 0.15 -0.04 2.88 3.00 3fjuB1 ASN 22 HB3 0.00 -0.00 -0.06 -0.04 2.79 2.69 3fjuB1 ASN 22 HD21 0.09 0.32 0.08 -0.04 7.03 7.48 3fjuB1 ASN 22 HD22 0.10 0.37 0.14 -0.04 7.74 8.32 3fjuB1 LYS 23 H -0.01 0.30 -0.10 -0.55 8.42 8.06 3fjuB1 LYS 23 HA -0.00 0.03 0.26 -0.75 4.32 3.86 3fjuB1 LYS 23 HB2 -0.01 0.07 -0.09 -0.04 1.87 1.80 3fjuB1 LYS 23 HB3 -0.01 0.12 0.27 -0.04 1.79 2.13 3fjuB1 LYS 23 HG2 -0.03 0.06 -0.23 -0.04 1.46 1.23 3fjuB1 LYS 23 HG3 -0.02 -0.06 -0.03 -0.04 1.46 1.31 3fjuB1 LYS 23 HD2 -0.01 0.10 0.12 -0.04 1.69 1.86 3fjuB1 LYS 23 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 3fjuB1 LYS 23 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 3fjuB1 LYS 23 HE3 -0.01 -0.05 0.06 -0.04 2.99 2.94 3fjuB1 ILE 24 H 0.01 0.14 -0.01 -0.55 8.25 7.84 3fjuB1 ILE 24 HA 0.01 0.26 0.91 -0.75 4.18 4.61 3fjuB1 ILE 24 HB 0.02 -0.00 0.07 -0.04 1.89 1.93 3fjuB1 ILE 24 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.35 3fjuB1 ILE 24 HG13 0.03 -0.05 -0.41 -0.04 1.21 0.74 3fjuB1 ILE 24 HG23 0.02 0.03 -0.21 -0.04 0.93 0.73 3fjuB1 ILE 24 HD13 0.04 0.00 -0.21 -0.04 0.88 0.67 3fjuB1 CYS 25 H 0.01 0.64 0.23 -0.55 8.50 8.84 3fjuB1 CYS 25 HA 0.01 0.21 0.61 -0.75 4.58 4.66 3fjuB1 CYS 25 HB2 0.01 -0.03 0.10 -0.04 2.97 3.01 3fjuB1 CYS 25 HB3 0.01 -0.06 -0.08 -0.04 2.97 2.80 3fjuB1 SER 26 H 0.01 0.60 0.32 -0.55 8.46 8.85 3fjuB1 SER 26 HA 0.02 0.09 0.59 -0.75 4.49 4.44 3fjuB1 SER 26 HB2 0.03 0.11 -0.17 -0.04 3.95 3.88 3fjuB1 SER 26 HB3 0.03 0.00 -0.06 -0.04 3.93 3.86 3fjuB1 THR 27 H 0.02 0.16 0.16 -0.55 8.28 8.06 3fjuB1 THR 27 HA 0.01 0.18 0.63 -0.75 4.39 4.45 3fjuB1 THR 27 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 3fjuB1 THR 27 HG23 0.01 0.07 0.08 -0.04 1.22 1.33 3fjuB1 ILE 28 H 0.01 0.27 0.21 -0.55 8.25 8.19 3fjuB1 ILE 28 HA 0.01 0.12 0.58 -0.75 4.18 4.13 3fjuB1 ILE 28 HB 0.00 0.00 0.16 -0.04 1.89 2.01 3fjuB1 ILE 28 HG12 0.00 0.01 0.07 -0.04 1.49 1.54 3fjuB1 ILE 28 HG13 0.01 0.00 0.12 -0.04 1.21 1.30 3fjuB1 ILE 28 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 3fjuB1 ILE 28 HD13 0.00 0.02 0.05 -0.04 0.88 0.91 3fjuB1 VAL 29 H 0.01 0.10 -0.11 -0.55 8.24 7.69 3fjuB1 VAL 29 HA 0.00 0.11 0.37 -0.75 4.13 3.86 3fjuB1 VAL 29 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 3fjuB1 VAL 29 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 3fjuB1 VAL 29 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 3fjuB1 GLU 30 H 0.02 0.01 -0.25 -0.55 8.60 7.83 3fjuB1 GLU 30 HA 0.03 0.10 0.47 -0.75 4.29 4.14 3fjuB1 GLU 30 HB2 0.03 -0.06 0.13 -0.04 2.09 2.15 3fjuB1 GLU 30 HB3 0.04 0.10 0.03 -0.04 1.99 2.12 3fjuB1 GLU 30 HG2 0.02 -0.10 0.02 -0.04 2.34 2.24 3fjuB1 GLU 30 HG3 0.03 0.03 0.06 -0.04 2.34 2.41 3fjuB1 ILE 31 H 0.02 0.51 -0.16 -0.55 8.25 8.07 3fjuB1 ILE 31 HA 0.03 0.05 0.51 -0.75 4.18 4.02 3fjuB1 ILE 31 HB 0.01 0.04 0.19 -0.04 1.89 2.09 3fjuB1 ILE 31 HG12 0.03 -0.03 0.00 -0.04 1.49 1.45 3fjuB1 ILE 31 HG13 0.02 0.03 -0.05 -0.04 1.21 1.18 3fjuB1 ILE 31 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 3fjuB1 ILE 31 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 3fjuB1 GLN 32 H 0.00 0.73 -0.04 -0.55 8.47 8.61 3fjuB1 GLN 32 HA -0.03 0.01 0.45 -0.75 4.36 4.04 3fjuB1 GLN 32 HB2 -0.01 0.10 0.19 -0.04 2.15 2.38 3fjuB1 GLN 32 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.92 3fjuB1 GLN 32 HG2 -0.02 -0.02 0.04 -0.04 2.40 2.36 3fjuB1 GLN 32 HG3 -0.01 0.01 0.07 -0.04 2.39 2.42 3fjuB1 GLN 32 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3fjuB1 GLN 32 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 3fjuB1 ARG 33 H 0.00 0.55 -0.11 -0.55 8.46 8.35 3fjuB1 ARG 33 HA -0.03 0.00 0.39 -0.75 4.34 3.95 3fjuB1 ARG 33 HB2 0.02 0.01 0.10 -0.04 1.90 1.98 3fjuB1 ARG 33 HB3 0.04 0.05 0.13 -0.04 1.80 1.98 3fjuB1 ARG 33 HG2 0.08 0.02 -0.22 -0.04 1.67 1.51 3fjuB1 ARG 33 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 3fjuB1 ARG 33 HD2 0.07 0.00 -0.04 -0.04 3.22 3.22 3fjuB1 ARG 33 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.15 3fjuB1 CYS 34 H 0.04 0.60 -0.12 -0.55 8.50 8.47 3fjuB1 CYS 34 HA 0.15 0.02 0.27 -0.75 4.58 4.26 3fjuB1 CYS 34 HB2 0.07 0.09 0.00 -0.04 2.97 3.09 3fjuB1 CYS 34 HB3 0.11 -0.06 -0.46 -0.04 2.97 2.52 3fjuB1 GLU 35 H -0.03 0.42 -0.24 -0.55 8.60 8.21 3fjuB1 GLU 35 HA -0.10 -0.03 0.54 -0.75 4.29 3.94 3fjuB1 GLU 35 HB2 -0.04 0.08 0.14 -0.04 2.09 2.23 3fjuB1 GLU 35 HB3 -0.10 0.05 0.16 -0.04 1.99 2.06 3fjuB1 GLU 35 HG2 -0.21 -0.01 -0.12 -0.04 2.34 1.96 3fjuB1 GLU 35 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 3fjuB1 LYS 36 H -0.15 0.62 0.01 -0.55 8.42 8.34 3fjuB1 LYS 36 HA -0.43 0.05 0.49 -0.75 4.32 3.68 3fjuB1 LYS 36 HB2 -0.12 0.04 0.16 -0.04 1.87 1.91 3fjuB1 LYS 36 HB3 -0.14 -0.05 0.02 -0.04 1.79 1.59 3fjuB1 LYS 36 HG2 -0.11 0.18 0.13 -0.04 1.46 1.62 3fjuB1 LYS 36 HG3 -0.08 -0.08 0.02 -0.04 1.46 1.28 3fjuB1 LYS 36 HD2 -0.10 -0.04 0.01 -0.04 1.69 1.52 3fjuB1 LYS 36 HD3 -0.25 0.05 0.02 -0.04 1.68 1.46 3fjuB1 LYS 36 HE2 -0.15 -0.02 -0.08 -0.04 2.99 2.69 3fjuB1 LYS 36 HE3 -0.08 -0.04 -0.00 -0.04 2.99 2.82 3fjuB1 GLU 37 H -0.18 0.67 0.02 -0.55 8.60 8.56 3fjuB1 GLU 37 HA -0.24 0.06 0.45 -0.75 4.29 3.80 3fjuB1 GLU 37 HB2 -0.26 0.12 0.05 -0.04 2.09 1.96 3fjuB1 GLU 37 HB3 -0.68 -0.05 0.01 -0.04 1.99 1.23 3fjuB1 GLU 37 HG2 -0.13 -0.03 0.01 -0.04 2.34 2.15 3fjuB1 GLU 37 HG3 -0.09 -0.00 0.08 -0.04 2.34 2.28 3fjuB1 HIS 38 H -0.15 0.18 -0.30 -0.55 8.41 7.59 3fjuB1 HIS 38 HA -0.07 0.15 0.81 -0.75 4.63 4.76 3fjuB1 HIS 38 HB2 -0.08 0.08 -0.02 -0.04 3.26 3.21 3fjuB1 HIS 38 HB3 -0.30 -0.03 0.03 -0.04 3.20 2.86 3fjuB1 HIS 38 HD2 0.10 -0.01 -0.15 -0.04 6.97 6.86 3fjuB1 HIS 38 HE1 -0.23 -0.05 -0.05 -0.04 7.75 7.37 3fjuB1 PHE 39 H -0.27 0.25 -0.07 -0.55 8.34 7.69 3fjuB1 PHE 39 HA 0.01 0.09 0.48 -0.75 4.62 4.44 3fjuB1 PHE 39 HB2 -0.04 0.05 -0.05 -0.04 3.15 3.06 3fjuB1 PHE 39 HB3 -0.00 -0.08 0.23 -0.04 3.06 3.16 3fjuB1 PHE 39 HD2 -0.04 -0.06 -0.12 -0.04 7.28 7.02 3fjuB1 PHE 39 HE2 -0.04 -0.03 -0.01 -0.04 7.38 7.26 3fjuB1 PHE 39 HZ -0.03 -0.07 0.02 -0.04 7.32 7.20 3fjuB1 THR 40 H 0.05 0.38 -0.23 -0.55 8.28 7.93 3fjuB1 THR 40 HA 0.16 0.10 0.66 -0.75 4.39 4.56 3fjuB1 THR 40 HB -0.01 0.21 -0.25 -0.04 4.32 4.23 3fjuB1 THR 40 HG23 0.07 0.01 -0.24 -0.04 1.22 1.02 3fjuB1 ILE 41 H 0.21 0.19 0.17 -0.55 8.25 8.27 3fjuB1 ILE 41 HA 0.11 0.19 0.85 -0.75 4.18 4.57 3fjuB1 ILE 41 HB 0.13 0.02 0.10 -0.04 1.89 2.09 3fjuB1 ILE 41 HG12 0.50 -0.04 0.08 -0.04 1.49 1.99 3fjuB1 ILE 41 HG13 0.25 0.14 -0.20 -0.04 1.21 1.36 3fjuB1 ILE 41 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 3fjuB1 ILE 41 HD13 0.18 -0.02 -0.04 -0.04 0.88 0.96 3fjuB1 PRO 42 HA 0.10 0.32 0.79 -0.51 4.44 5.14 3fjuB1 PRO 42 HB2 0.06 -0.02 -0.14 -0.04 2.28 2.13 3fjuB1 PRO 42 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 3fjuB1 PRO 42 HG2 0.05 -0.05 -0.06 -0.04 2.03 1.93 3fjuB1 PRO 42 HG3 0.06 0.14 -0.21 -0.04 2.03 1.98 3fjuB1 PRO 42 HD2 0.07 0.03 0.17 -0.04 3.68 3.91 3fjuB1 PRO 42 HD3 0.07 0.16 0.25 -0.04 3.65 4.09 3fjuB1 CYS 43 H 0.06 0.61 0.11 -0.55 8.50 8.73 3fjuB1 CYS 43 HA 0.06 0.11 0.51 -0.75 4.58 4.51 3fjuB1 CYS 43 HB2 0.06 -0.04 -0.13 -0.04 2.97 2.82 3fjuB1 CYS 43 HB3 0.11 0.20 -0.37 -0.04 2.97 2.86 3fjuB1 LYS 44 H 0.03 0.07 0.14 -0.55 8.42 8.11 3fjuB1 LYS 44 HA 0.01 0.19 0.88 -0.75 4.32 4.65 3fjuB1 LYS 44 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 3fjuB1 LYS 44 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 3fjuB1 LYS 44 HG2 0.02 -0.07 -0.12 -0.04 1.46 1.25 3fjuB1 LYS 44 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 3fjuB1 LYS 44 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 3fjuB1 LYS 44 HD3 0.02 0.03 -0.12 -0.04 1.68 1.57 3fjuB1 LYS 44 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 3fjuB1 LYS 44 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 3fjuB1 SER 45 H 0.02 0.08 0.17 -0.55 8.46 8.18 3fjuB1 SER 45 HA -0.00 0.23 0.48 -0.75 4.49 4.43 3fjuB1 SER 45 HB2 0.00 -0.02 0.18 -0.04 3.95 4.08 3fjuB1 SER 45 HB3 0.00 0.19 -0.09 -0.04 3.93 3.99 3fjuB1 ASN 46 H 0.00 0.25 0.16 -0.55 8.53 8.39 3fjuB1 ASN 46 HA 0.03 -0.01 0.33 -0.75 4.76 4.36 3fjuB1 ASN 46 HB2 0.01 0.00 0.13 -0.04 2.88 2.98 3fjuB1 ASN 46 HB3 0.03 0.14 0.04 -0.04 2.79 2.95 3fjuB1 ASN 46 HD21 -0.01 0.05 0.05 -0.04 7.03 7.07 3fjuB1 ASN 46 HD22 0.00 0.04 0.04 -0.04 7.74 7.78 3fjuB1 ASN 47 H 0.02 0.05 -0.28 -0.55 8.53 7.77 3fjuB1 ASN 47 HA 0.04 0.12 0.39 -0.75 4.76 4.56 3fjuB1 ASN 47 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 3fjuB1 ASN 47 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.75 3fjuB1 ASN 47 HD21 0.01 0.03 -0.04 -0.04 7.03 7.00 3fjuB1 ASN 47 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.61 3fjuB1 ASP 48 H 0.05 0.31 -0.32 -0.55 8.40 7.89 3fjuB1 ASP 48 HA 0.05 0.17 0.47 -0.75 4.63 4.57 3fjuB1 ASP 48 HB2 0.07 0.01 0.09 -0.04 2.71 2.84 3fjuB1 ASP 48 HB3 0.06 0.09 0.16 -0.04 2.70 2.98 3fjuB1 CYS 49 H 0.11 0.49 -0.58 -0.55 8.50 7.97 3fjuB1 CYS 49 HA 0.40 0.17 0.78 -0.75 4.58 5.18 3fjuB1 CYS 49 HB2 0.14 0.15 -0.15 -0.04 2.97 3.07 3fjuB1 CYS 49 HB3 0.23 -0.02 -0.07 -0.04 2.97 3.07 3fjuB1 GLN 50 H 0.11 0.28 -0.17 -0.55 8.47 8.14 3fjuB1 GLN 50 HA 0.14 0.13 0.22 -0.75 4.36 4.11 3fjuB1 GLN 50 HB2 0.04 -0.02 0.10 -0.04 2.15 2.24 3fjuB1 GLN 50 HB3 0.06 -0.00 0.11 -0.04 2.02 2.14 3fjuB1 GLN 50 HG2 0.03 0.06 0.04 -0.04 2.40 2.49 3fjuB1 GLN 50 HG3 0.00 0.00 -0.26 -0.04 2.39 2.10 3fjuB1 GLN 50 HE21 0.01 -0.09 0.01 -0.04 6.97 6.86 3fjuB1 GLN 50 HE22 0.02 0.16 0.06 -0.04 7.69 7.88 3fjuB1 VAL 51 H -0.01 0.09 -0.47 -0.55 8.24 7.30 3fjuB1 VAL 51 HA -0.13 0.07 0.18 -0.75 4.13 3.50 3fjuB1 VAL 51 HB -0.47 -0.03 0.04 -0.04 2.12 1.61 3fjuB1 VAL 51 HG13 -0.17 0.07 0.02 -0.04 0.97 0.84 3fjuB1 VAL 51 HG23 -1.05 -0.01 -0.15 -0.04 0.95 -0.31 3fjuB1 TRP 52 H 0.39 0.21 -0.39 -0.55 7.97 7.63 3fjuB1 TRP 52 HA 0.02 0.06 0.81 -0.75 4.62 4.76 3fjuB1 TRP 52 HB2 0.05 0.09 0.01 -0.04 3.23 3.34 3fjuB1 TRP 52 HB3 0.07 -0.04 -0.02 -0.04 3.23 3.19 3fjuB1 TRP 52 HD1 0.06 -0.04 0.01 -0.04 7.22 7.21 3fjuB1 TRP 52 HE1 0.04 -0.00 -0.01 -0.04 10.20 10.18 3fjuB1 TRP 52 HE3 0.04 0.33 0.00 -0.04 7.59 7.92 3fjuB1 TRP 52 HZ2 0.04 0.01 -0.00 -0.04 7.44 7.45 3fjuB1 TRP 52 HZ3 0.04 -0.03 -0.01 -0.04 7.13 7.10 3fjuB1 TRP 52 HH2 0.05 -0.08 0.01 -0.04 7.19 7.12 3fjuB1 ALA 53 H 0.08 0.13 0.11 -0.55 8.40 8.18 3fjuB1 ALA 53 HA -0.01 0.11 0.45 -0.75 4.34 4.14 3fjuB1 ALA 53 HB3 -0.13 -0.01 0.09 -0.04 1.41 1.32 3fjuB1 HIS 54 H 0.16 0.04 -0.22 -0.55 8.41 7.84 3fjuB1 HIS 54 HA 0.06 0.06 0.68 -0.75 4.63 4.68 3fjuB1 HIS 54 HB2 0.08 -0.02 0.10 -0.04 3.26 3.39 3fjuB1 HIS 54 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 3fjuB1 HIS 54 HD2 0.09 -0.01 0.02 -0.04 6.97 7.02 3fjuB1 HIS 54 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 3fjuB1 GLU 55 H 0.09 0.10 0.12 -0.55 8.60 8.37 3fjuB1 GLU 55 HA 0.11 0.09 0.27 -0.75 4.29 4.00 3fjuB1 GLU 55 HB2 0.06 0.01 0.14 -0.04 2.09 2.25 3fjuB1 GLU 55 HB3 0.06 -0.08 0.11 -0.04 1.99 2.04 3fjuB1 GLU 55 HG2 0.04 0.08 -0.31 -0.04 2.34 2.11 3fjuB1 GLU 55 HG3 0.05 0.02 0.00 -0.04 2.34 2.37 3fjuB1 LYS 56 H 0.11 0.20 0.18 -0.55 8.42 8.36 3fjuB1 LYS 56 HA -0.03 0.12 0.82 -0.75 4.32 4.48 3fjuB1 LYS 56 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 3fjuB1 LYS 56 HB3 -0.15 0.03 -0.01 -0.04 1.79 1.62 3fjuB1 LYS 56 HG2 -0.29 -0.03 -0.05 -0.04 1.46 1.05 3fjuB1 LYS 56 HG3 -0.36 0.10 -0.11 -0.04 1.46 1.05 3fjuB1 LYS 56 HD2 -2.17 -0.06 -0.08 -0.04 1.69 -0.66 3fjuB1 LYS 56 HD3 -0.73 0.06 -0.35 -0.04 1.68 0.62 3fjuB1 LYS 56 HE2 -0.62 -0.04 -0.07 -0.04 2.99 2.22 3fjuB1 LYS 56 HE3 -1.80 -0.04 -0.04 -0.04 2.99 1.06 3fjuB1 ILE 57 H 0.03 0.69 0.25 -0.55 8.25 8.67 3fjuB1 ILE 57 HA 0.03 0.13 0.84 -0.75 4.18 4.42 3fjuB1 ILE 57 HB -0.03 -0.02 -0.04 -0.04 1.89 1.75 3fjuB1 ILE 57 HG12 0.04 0.08 -0.20 -0.04 1.49 1.37 3fjuB1 ILE 57 HG13 -0.00 -0.08 -0.28 -0.04 1.21 0.81 3fjuB1 ILE 57 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 3fjuB1 ILE 57 HD13 -0.08 0.00 -0.16 -0.04 0.88 0.60 3fjuB1 CYS 58 H -0.01 0.06 0.03 -0.55 8.50 8.03 3fjuB1 CYS 58 HA 0.01 0.29 0.66 -0.75 4.58 4.79 3fjuB1 CYS 58 HB2 0.03 0.11 -0.58 -0.04 2.97 2.49 3fjuB1 CYS 58 HB3 -0.02 -0.12 -0.25 -0.04 2.97 2.54 3fjuB1 ASN 59 H -0.18 0.82 0.15 -0.55 8.53 8.78 3fjuB1 ASN 59 HA -0.35 0.08 0.79 -0.75 4.76 4.54 3fjuB1 ASN 59 HB2 -0.54 -0.00 -0.26 -0.04 2.88 2.04 3fjuB1 ASN 59 HB3 -1.83 0.07 0.05 -0.04 2.79 1.03 3fjuB1 ASN 59 HD21 -1.23 -0.01 -0.07 -0.04 7.03 5.68 3fjuB1 ASN 59 HD22 -3.87 0.03 -0.09 -0.04 7.74 3.77 3fjuB1 LYS 60 H -0.23 0.17 0.06 -0.55 8.42 7.87 3fjuB1 LYS 60 HA -0.10 0.03 0.33 -0.75 4.32 3.83 3fjuB1 LYS 60 HB2 -0.23 0.14 -0.25 -0.04 1.87 1.50 3fjuB1 LYS 60 HB3 -0.01 0.02 0.16 -0.04 1.79 1.91 3fjuB1 LYS 60 HG2 -0.13 0.01 0.05 -0.04 1.46 1.35 3fjuB1 LYS 60 HG3 -0.33 -0.06 -0.07 -0.04 1.46 0.96 3fjuB1 LYS 60 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 3fjuB1 LYS 60 HD3 -0.09 -0.00 -0.01 -0.04 1.68 1.54 3fjuB1 LYS 60 HE2 -0.54 -0.03 -0.10 -0.04 2.99 2.28 3fjuB1 LYS 60 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 3fjuB1 GLY 61 H -0.06 0.03 -0.36 -0.55 8.43 7.49 3fjuB1 GLY 61 HA2 0.02 0.14 0.28 -0.51 4.01 3.94 3fjuB1 GLY 61 HA3 0.04 0.06 0.27 -0.51 4.01 3.87 3fjuB1 CYS 62 H 0.07 0.45 -0.43 -0.55 8.50 8.03 3fjuB1 CYS 62 HA 0.14 0.15 0.86 -0.75 4.58 4.98 3fjuB1 CYS 62 HB2 0.38 0.04 -0.14 -0.04 2.97 3.21 3fjuB1 CYS 62 HB3 0.19 0.05 -0.11 -0.04 2.97 3.06 3fjuB1 CYS 63 H 0.15 0.60 0.15 -0.55 8.50 8.85 3fjuB1 CYS 63 HA 0.11 0.14 0.64 -0.75 4.58 4.71 3fjuB1 CYS 63 HB2 0.09 -0.11 0.19 -0.04 2.97 3.10 3fjuB1 CYS 63 HB3 -0.11 0.04 -0.02 -0.04 2.97 2.84 3fjuB1 TRP 64 H 0.23 0.58 0.39 -0.55 7.97 8.63 3fjuB1 TRP 64 HA -0.17 0.13 0.69 -0.75 4.62 4.52 3fjuB1 TRP 64 HB2 -0.11 -0.07 0.05 -0.04 3.23 3.06 3fjuB1 TRP 64 HB3 -0.12 0.20 -0.02 -0.04 3.23 3.25 3fjuB1 TRP 64 HD1 -0.19 -0.04 -0.48 -0.04 7.22 6.47 3fjuB1 TRP 64 HE1 -0.50 -0.00 -0.09 -0.04 10.20 9.57 3fjuB1 TRP 64 HE3 -0.09 0.09 -0.01 -0.04 7.59 7.54 3fjuB1 TRP 64 HZ2 -0.19 -0.01 -0.07 -0.04 7.44 7.14 3fjuB1 TRP 64 HZ3 -0.04 -0.04 -0.02 -0.04 7.13 6.98 3fjuB1 TRP 64 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.08 3fjuB1 ASP 65 H -0.11 0.13 0.13 -0.55 8.40 8.01 3fjuB1 ASP 65 HA -0.07 0.17 0.87 -0.75 4.63 4.85 3fjuB1 ASP 65 HB2 -0.10 -0.05 0.03 -0.04 2.71 2.54 3fjuB1 ASP 65 HB3 -0.05 0.17 -0.05 -0.04 2.70 2.72 3fjuB1 LEU 66 H 0.01 0.23 0.13 -0.55 8.37 8.20 3fjuB1 LEU 66 HA 0.07 0.04 0.68 -0.75 4.35 4.39 3fjuB1 LEU 66 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 3fjuB1 LEU 66 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 3fjuB1 LEU 66 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 3fjuB1 LEU 66 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 3fjuB1 LEU 66 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 3fjuB1 LEU 67 H 0.06 0.07 -0.00 -0.55 8.37 7.96 3fjuB1 LEU 67 HA 0.00 0.23 0.18 -0.75 4.35 4.01 3fjuB1 LEU 67 HB2 0.08 -0.01 0.04 -0.04 1.64 1.70 3fjuB1 LEU 67 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 3fjuB1 LEU 67 HG 0.16 0.14 -0.11 -0.04 1.64 1.79 3fjuB1 LEU 67 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.93 3fjuB1 LEU 67 HD23 -0.07 -0.00 -0.24 -0.04 0.89 0.54