============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 3 1.000 57.075 -35.442 109.514 -99.200 -91.000 PHE 13 1.000 42.463 -29.331 103.041 -99.200 -91.000 TRP 21 1.040 35.633 -20.104 110.013 -99.200 -91.000 TRP6 21 1.020 36.342 -18.034 110.898 -99.200 -91.000 TYR 32 0.840 22.720 -20.452 123.725 -99.200 -91.000 TYR 51 0.840 14.331 -40.342 139.857 -99.200 -91.000 HIS 54 0.900 18.682 -47.421 138.292 -99.200 -91.000 TYR 59 0.840 11.612 -49.588 148.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dknB1 THR 2 HA 0.05 0.03 0.23 -0.75 4.39 3.94 3dknB1 THR 2 HB 0.03 -0.10 0.13 -0.04 4.32 4.34 3dknB1 THR 2 HG23 0.02 0.01 -0.11 -0.04 1.22 1.11 3dknB1 ASP 3 H 0.05 0.23 0.12 -0.55 8.40 8.25 3dknB1 ASP 3 HA 0.03 0.04 0.39 -0.75 4.63 4.34 3dknB1 ASP 3 HB2 0.07 0.02 0.13 -0.04 2.71 2.89 3dknB1 ASP 3 HB3 0.05 0.01 0.02 -0.04 2.70 2.74 3dknB1 PHE 4 H 0.21 0.18 -0.32 -0.55 8.34 7.85 3dknB1 PHE 4 HA -0.00 0.02 0.32 -0.75 4.62 4.20 3dknB1 PHE 4 HB2 -0.00 0.01 0.06 -0.04 3.15 3.18 3dknB1 PHE 4 HB3 -0.00 0.05 -0.03 -0.04 3.06 3.04 3dknB1 PHE 4 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.17 3dknB1 PHE 4 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 3dknB1 PHE 4 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 3dknB1 ASN 5 H 0.14 0.31 -0.21 -0.55 8.53 8.23 3dknB1 ASN 5 HA 0.05 0.01 0.39 -0.75 4.76 4.46 3dknB1 ASN 5 HB2 0.05 0.18 0.17 -0.04 2.88 3.24 3dknB1 ASN 5 HB3 0.03 -0.03 0.01 -0.04 2.79 2.76 3dknB1 ASN 5 HD21 0.07 0.01 0.01 -0.04 7.03 7.08 3dknB1 ASN 5 HD22 0.07 -0.01 0.03 -0.04 7.74 7.79 3dknB1 GLN 6 H 0.02 0.36 -0.14 -0.55 8.47 8.16 3dknB1 GLN 6 HA -0.01 0.00 0.36 -0.75 4.36 3.97 3dknB1 GLN 6 HB2 0.01 0.17 0.29 -0.04 2.15 2.57 3dknB1 GLN 6 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 3dknB1 GLN 6 HG2 0.01 0.01 -0.01 -0.04 2.40 2.38 3dknB1 GLN 6 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 3dknB1 GLN 6 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 3dknB1 GLN 6 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 3dknB1 LYS 7 H -0.05 0.58 0.08 -0.55 8.42 8.48 3dknB1 LYS 7 HA -0.06 -0.04 0.41 -0.75 4.32 3.88 3dknB1 LYS 7 HB2 -0.22 0.09 0.11 -0.04 1.87 1.81 3dknB1 LYS 7 HB3 -0.13 -0.03 0.06 -0.04 1.79 1.63 3dknB1 LYS 7 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.40 3dknB1 LYS 7 HG3 -0.04 0.14 0.07 -0.04 1.46 1.59 3dknB1 LYS 7 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 3dknB1 LYS 7 HD3 -0.06 0.00 -0.00 -0.04 1.68 1.58 3dknB1 LYS 7 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3dknB1 LYS 7 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3dknB1 ILE 8 H -0.19 0.62 -0.28 -0.55 8.25 7.85 3dknB1 ILE 8 HA -0.16 -0.06 0.39 -0.75 4.18 3.59 3dknB1 ILE 8 HB -0.08 0.19 0.20 -0.04 1.89 2.16 3dknB1 ILE 8 HG12 -0.35 -0.09 0.04 -0.04 1.49 1.05 3dknB1 ILE 8 HG13 -0.51 0.35 0.13 -0.04 1.21 1.13 3dknB1 ILE 8 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 3dknB1 ILE 8 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.71 3dknB1 GLU 9 H -0.04 0.67 0.02 -0.55 8.60 8.70 3dknB1 GLU 9 HA -0.02 -0.02 0.46 -0.75 4.29 3.97 3dknB1 GLU 9 HB2 -0.01 0.16 0.25 -0.04 2.09 2.45 3dknB1 GLU 9 HB3 -0.00 -0.08 0.05 -0.04 1.99 1.91 3dknB1 GLU 9 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 3dknB1 GLU 9 HG3 -0.01 0.05 0.07 -0.04 2.34 2.41 3dknB1 GLN 10 H -0.03 0.60 -0.07 -0.55 8.47 8.43 3dknB1 GLN 10 HA 0.02 0.01 0.47 -0.75 4.36 4.10 3dknB1 GLN 10 HB2 -0.02 0.10 0.20 -0.04 2.15 2.39 3dknB1 GLN 10 HB3 0.02 -0.07 0.01 -0.04 2.02 1.94 3dknB1 GLN 10 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 3dknB1 GLN 10 HG3 -0.00 0.06 -0.02 -0.04 2.39 2.39 3dknB1 GLN 10 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 3dknB1 GLN 10 HE22 -0.00 0.00 -0.10 -0.04 7.69 7.55 3dknB1 LEU 11 H -0.05 0.77 0.15 -0.55 8.37 8.69 3dknB1 LEU 11 HA -0.01 -0.06 0.42 -0.75 4.35 3.94 3dknB1 LEU 11 HB2 -0.07 0.11 0.13 -0.04 1.64 1.76 3dknB1 LEU 11 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 3dknB1 LEU 11 HG -0.11 0.13 0.04 -0.04 1.64 1.66 3dknB1 LEU 11 HD13 -0.12 -0.01 0.00 -0.04 0.93 0.77 3dknB1 LEU 11 HD23 -0.13 -0.03 0.03 -0.04 0.89 0.72 3dknB1 LYS 12 H -0.02 0.47 -0.37 -0.55 8.42 7.96 3dknB1 LYS 12 HA 0.00 -0.04 0.34 -0.75 4.32 3.87 3dknB1 LYS 12 HB2 -0.00 0.31 0.15 -0.04 1.87 2.30 3dknB1 LYS 12 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 3dknB1 LYS 12 HG2 -0.01 -0.10 0.06 -0.04 1.46 1.37 3dknB1 LYS 12 HG3 -0.02 0.30 0.14 -0.04 1.46 1.83 3dknB1 LYS 12 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 3dknB1 LYS 12 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.61 3dknB1 LYS 12 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3dknB1 LYS 12 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.90 3dknB1 GLU 13 H 0.03 0.38 -0.32 -0.55 8.60 8.14 3dknB1 GLU 13 HA 0.03 0.02 0.49 -0.75 4.29 4.07 3dknB1 GLU 13 HB2 0.05 0.10 0.28 -0.04 2.09 2.48 3dknB1 GLU 13 HB3 0.02 -0.08 0.02 -0.04 1.99 1.92 3dknB1 GLU 13 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 3dknB1 GLU 13 HG3 0.01 0.34 0.14 -0.04 2.34 2.80 3dknB1 PHE 14 H 0.18 0.51 0.12 -0.55 8.34 8.60 3dknB1 PHE 14 HA -0.01 0.01 0.41 -0.75 4.62 4.29 3dknB1 PHE 14 HB2 -0.01 -0.00 0.11 -0.04 3.15 3.20 3dknB1 PHE 14 HB3 -0.02 0.02 0.19 -0.04 3.06 3.21 3dknB1 PHE 14 HD2 -0.01 0.02 -0.35 -0.04 7.28 6.90 3dknB1 PHE 14 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.29 3dknB1 PHE 14 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 3dknB1 ILE 15 H 0.23 0.61 -0.01 -0.55 8.25 8.52 3dknB1 ILE 15 HA 0.23 -0.04 0.37 -0.75 4.18 3.98 3dknB1 ILE 15 HB 0.05 0.22 0.10 -0.04 1.89 2.22 3dknB1 ILE 15 HG12 0.04 -0.06 0.06 -0.04 1.49 1.48 3dknB1 ILE 15 HG13 0.00 0.04 0.06 -0.04 1.21 1.27 3dknB1 ILE 15 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 3dknB1 ILE 15 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 3dknB1 GLU 16 H 0.06 0.44 -0.44 -0.55 8.60 8.12 3dknB1 GLU 16 HA 0.02 -0.03 0.50 -0.75 4.29 4.03 3dknB1 GLU 16 HB2 0.02 0.05 0.19 -0.04 2.09 2.31 3dknB1 GLU 16 HB3 0.01 0.21 0.24 -0.04 1.99 2.42 3dknB1 GLU 16 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 3dknB1 GLU 16 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.19 3dknB1 GLU 17 H -0.01 0.60 -0.03 -0.55 8.60 8.61 3dknB1 GLU 17 HA -0.05 -0.03 0.50 -0.75 4.29 3.95 3dknB1 GLU 17 HB2 -0.19 0.07 0.28 -0.04 2.09 2.20 3dknB1 GLU 17 HB3 -0.33 -0.05 0.00 -0.04 1.99 1.57 3dknB1 GLU 17 HG2 -0.15 -0.05 0.01 -0.04 2.34 2.11 3dknB1 GLU 17 HG3 -0.14 -0.03 0.04 -0.04 2.34 2.17 3dknB1 CYS 18 H 0.01 0.45 -0.24 -0.55 8.50 8.18 3dknB1 CYS 18 HA 0.02 0.01 0.42 -0.75 4.58 4.28 3dknB1 CYS 18 HB2 0.07 0.31 0.15 -0.04 2.97 3.47 3dknB1 CYS 18 HB3 0.09 -0.10 0.09 -0.04 2.97 3.01 3dknB1 ARG 19 H 0.04 0.34 -0.59 -0.55 8.46 7.70 3dknB1 ARG 19 HA 0.14 -0.03 0.42 -0.75 4.34 4.12 3dknB1 ARG 19 HB2 0.04 0.27 0.31 -0.04 1.90 2.47 3dknB1 ARG 19 HB3 0.08 -0.05 0.05 -0.04 1.80 1.84 3dknB1 ARG 19 HG2 0.02 0.10 0.17 -0.04 1.67 1.92 3dknB1 ARG 19 HG3 0.02 -0.03 0.13 -0.04 1.67 1.75 3dknB1 ARG 19 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 3dknB1 ARG 19 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3dknB1 ARG 20 H 0.04 0.00 0.06 -0.55 8.46 8.01 3dknB1 ARG 20 HA 0.05 0.00 0.28 -0.75 4.34 3.92 3dknB1 ARG 20 HB2 0.00 0.08 0.04 -0.04 1.90 1.97 3dknB1 ARG 20 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 3dknB1 ARG 20 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 3dknB1 ARG 20 HG3 0.02 -0.02 0.08 -0.04 1.67 1.70 3dknB1 ARG 20 HD2 0.03 0.00 0.21 -0.04 3.22 3.43 3dknB1 ARG 20 HD3 0.01 0.09 0.16 -0.04 3.22 3.44 3dknB1 VAL 21 H 0.07 0.03 -1.24 -0.55 8.24 6.55 3dknB1 VAL 21 HA 0.03 -0.00 0.55 -0.75 4.13 3.95 3dknB1 VAL 21 HB 0.09 0.19 0.12 -0.04 2.12 2.48 3dknB1 VAL 21 HG13 0.06 -0.05 -0.07 -0.04 0.97 0.86 3dknB1 VAL 21 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 3dknB1 TRP 22 H 0.27 0.56 0.23 -0.55 7.97 8.48 3dknB1 TRP 22 HA 0.00 -0.03 0.45 -0.75 4.62 4.29 3dknB1 TRP 22 HB2 0.01 0.05 0.19 -0.04 3.23 3.43 3dknB1 TRP 22 HB3 0.01 0.09 0.24 -0.04 3.23 3.53 3dknB1 TRP 22 HD1 0.01 0.06 0.08 -0.04 7.22 7.33 3dknB1 TRP 22 HE1 0.01 0.02 0.06 -0.04 10.20 10.25 3dknB1 TRP 22 HE3 0.00 0.23 0.04 -0.04 7.59 7.82 3dknB1 TRP 22 HZ2 0.00 0.03 0.01 -0.04 7.44 7.44 3dknB1 TRP 22 HZ3 0.00 0.06 0.03 -0.04 7.13 7.18 3dknB1 TRP 22 HH2 0.00 0.04 0.00 -0.04 7.19 7.19 3dknB1 LEU 23 H -1.35 0.02 0.16 -0.55 8.37 6.65 3dknB1 LEU 23 HA -2.37 -0.05 0.32 -0.75 4.35 1.50 3dknB1 LEU 23 HB2 -0.12 0.37 0.12 -0.04 1.64 1.97 3dknB1 LEU 23 HB3 -0.20 -0.05 0.20 -0.04 1.64 1.55 3dknB1 LEU 23 HG 0.57 -0.01 -0.29 -0.04 1.64 1.88 3dknB1 LEU 23 HD13 0.12 0.00 -0.09 -0.04 0.93 0.92 3dknB1 LEU 23 HD23 0.95 -0.02 0.02 -0.04 0.89 1.79 3dknB1 VAL 24 H -1.60 -0.17 -0.02 -0.55 8.24 5.91 3dknB1 VAL 24 HA -0.36 0.25 0.93 -0.75 4.13 4.19 3dknB1 VAL 24 HB -0.19 -0.05 -0.06 -0.04 2.12 1.78 3dknB1 VAL 24 HG13 -0.20 0.10 -0.27 -0.04 0.97 0.56 3dknB1 VAL 24 HG23 -0.27 -0.05 0.00 -0.04 0.95 0.60 3dknB1 LEU 25 H -0.44 -0.03 0.11 -0.55 8.37 7.46 3dknB1 LEU 25 HA -0.06 -0.03 0.32 -0.75 4.35 3.83 3dknB1 LEU 25 HB2 0.07 -0.03 0.02 -0.04 1.64 1.66 3dknB1 LEU 25 HB3 0.07 0.05 -0.11 -0.04 1.64 1.61 3dknB1 LEU 25 HG 0.32 -0.05 0.10 -0.04 1.64 1.97 3dknB1 LEU 25 HD13 0.29 0.01 -0.00 -0.04 0.93 1.19 3dknB1 LEU 25 HD23 0.09 0.01 0.05 -0.04 0.89 1.00 3dknB1 LYS 26 H -0.01 0.07 0.09 -0.55 8.42 8.01 3dknB1 LYS 26 HA -0.03 0.20 0.87 -0.75 4.32 4.60 3dknB1 LYS 26 HB2 -0.03 0.04 0.06 -0.04 1.87 1.89 3dknB1 LYS 26 HB3 -0.00 -0.08 0.17 -0.04 1.79 1.84 3dknB1 LYS 26 HG2 0.00 -0.09 -0.00 -0.04 1.46 1.33 3dknB1 LYS 26 HG3 0.01 0.14 -0.29 -0.04 1.46 1.28 3dknB1 LYS 26 HD2 -0.02 0.06 0.05 -0.04 1.69 1.74 3dknB1 LYS 26 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 3dknB1 LYS 26 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.89 3dknB1 LYS 26 HE3 0.00 0.03 0.03 -0.04 2.99 3.02 3dknB1 LYS 27 H -0.01 0.20 0.16 -0.55 8.42 8.22 3dknB1 LYS 27 HA 0.02 0.05 0.42 -0.75 4.32 4.05 3dknB1 LYS 27 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 3dknB1 LYS 27 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 3dknB1 LYS 27 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 3dknB1 LYS 27 HG3 0.00 0.07 0.08 -0.04 1.46 1.58 3dknB1 LYS 27 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3dknB1 LYS 27 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 3dknB1 LYS 27 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 3dknB1 LYS 27 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 3dknB1 PRO 28 HA 0.06 0.09 0.61 -0.51 4.44 4.69 3dknB1 PRO 28 HB2 0.12 0.00 0.04 -0.04 2.28 2.40 3dknB1 PRO 28 HB3 0.24 -0.08 0.07 -0.04 2.02 2.20 3dknB1 PRO 28 HG2 0.21 0.03 0.06 -0.04 2.03 2.29 3dknB1 PRO 28 HG3 0.10 0.12 0.01 -0.04 2.03 2.23 3dknB1 PRO 28 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 3dknB1 PRO 28 HD3 0.05 0.23 0.25 -0.04 3.65 4.14 3dknB1 THR 29 H 0.05 0.10 0.19 -0.55 8.28 8.07 3dknB1 THR 29 HA 0.00 0.26 0.83 -0.75 4.39 4.73 3dknB1 THR 29 HB 0.02 -0.13 0.20 -0.04 4.32 4.37 3dknB1 THR 29 HG23 0.01 -0.05 -0.02 -0.04 1.22 1.12 3dknB1 LYS 30 H -0.00 0.00 0.13 -0.55 8.42 7.99 3dknB1 LYS 30 HA 0.05 0.06 0.28 -0.75 4.32 3.96 3dknB1 LYS 30 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 3dknB1 LYS 30 HB3 0.03 0.06 0.02 -0.04 1.79 1.86 3dknB1 LYS 30 HG2 -0.01 0.05 0.05 -0.04 1.46 1.52 3dknB1 LYS 30 HG3 -0.02 0.04 0.08 -0.04 1.46 1.52 3dknB1 LYS 30 HD2 -0.03 0.08 0.08 -0.04 1.69 1.78 3dknB1 LYS 30 HD3 -0.03 0.00 0.22 -0.04 1.68 1.83 3dknB1 LYS 30 HE2 0.00 -0.15 0.08 -0.04 2.99 2.88 3dknB1 LYS 30 HE3 -0.01 0.07 0.05 -0.04 2.99 3.06 3dknB1 ASP 31 H 0.03 -0.05 -0.63 -0.55 8.40 7.20 3dknB1 ASP 31 HA 0.03 0.08 0.44 -0.75 4.63 4.43 3dknB1 ASP 31 HB2 0.02 -0.12 0.16 -0.04 2.71 2.72 3dknB1 ASP 31 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 3dknB1 GLU 32 H 0.04 0.03 0.12 -0.55 8.60 8.25 3dknB1 GLU 32 HA 0.02 0.05 0.40 -0.75 4.29 4.01 3dknB1 GLU 32 HB2 0.03 0.03 0.18 -0.04 2.09 2.29 3dknB1 GLU 32 HB3 0.06 -0.20 0.25 -0.04 1.99 2.05 3dknB1 GLU 32 HG2 0.03 0.01 -0.22 -0.04 2.34 2.12 3dknB1 GLU 32 HG3 0.01 0.02 0.01 -0.04 2.34 2.35 3dknB1 TYR 33 H 0.16 0.10 -0.13 -0.55 8.29 7.87 3dknB1 TYR 33 HA 0.00 -0.01 0.28 -0.75 4.56 4.09 3dknB1 TYR 33 HB2 0.00 -0.07 -0.15 -0.04 3.06 2.80 3dknB1 TYR 33 HB3 0.00 -0.00 -0.33 -0.04 2.98 2.61 3dknB1 TYR 33 HD2 0.00 0.01 -0.13 -0.04 7.15 7.00 3dknB1 TYR 33 HE2 0.00 0.02 -0.05 -0.04 6.85 6.79 3dknB1 LEU 34 H 0.21 0.36 -0.41 -0.55 8.37 7.98 3dknB1 LEU 34 HA 0.03 -0.06 0.32 -0.75 4.35 3.89 3dknB1 LEU 34 HB2 0.06 0.20 0.32 -0.04 1.64 2.18 3dknB1 LEU 34 HB3 0.04 -0.09 0.04 -0.04 1.64 1.59 3dknB1 LEU 34 HG 0.16 0.03 0.21 -0.04 1.64 2.00 3dknB1 LEU 34 HD13 0.05 -0.05 -0.02 -0.04 0.93 0.86 3dknB1 LEU 34 HD23 0.14 -0.04 0.00 -0.04 0.89 0.95 3dknB1 ALA 35 H 0.01 0.56 0.12 -0.55 8.40 8.55 3dknB1 ALA 35 HA -0.01 -0.04 0.38 -0.75 4.34 3.91 3dknB1 ALA 35 HB3 -0.00 -0.00 0.14 -0.04 1.41 1.50 3dknB1 VAL 36 H -0.05 0.61 -0.21 -0.55 8.24 8.04 3dknB1 VAL 36 HA -0.05 -0.03 0.45 -0.75 4.13 3.74 3dknB1 VAL 36 HB -0.15 0.11 0.22 -0.04 2.12 2.26 3dknB1 VAL 36 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 3dknB1 VAL 36 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.89 3dknB1 ALA 37 H -0.30 0.49 0.20 -0.55 8.40 8.24 3dknB1 ALA 37 HA -0.16 -0.09 0.37 -0.75 4.34 3.70 3dknB1 ALA 37 HB3 -0.37 0.01 0.10 -0.04 1.41 1.11 3dknB1 LYS 38 H -0.09 0.44 -1.11 -0.55 8.42 7.10 3dknB1 LYS 38 HA -0.04 -0.04 0.53 -0.75 4.32 4.01 3dknB1 LYS 38 HB2 -0.03 0.41 0.24 -0.04 1.87 2.44 3dknB1 LYS 38 HB3 -0.02 -0.13 0.04 -0.04 1.79 1.64 3dknB1 LYS 38 HG2 -0.02 -0.11 -0.06 -0.04 1.46 1.23 3dknB1 LYS 38 HG3 -0.04 0.62 -0.18 -0.04 1.46 1.82 3dknB1 LYS 38 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.55 3dknB1 LYS 38 HD3 0.00 -0.08 -0.18 -0.04 1.68 1.38 3dknB1 LYS 38 HE2 -0.01 -0.10 -0.22 -0.04 2.99 2.61 3dknB1 LYS 38 HE3 -0.02 0.16 0.13 -0.04 2.99 3.22 3dknB1 VAL 39 H -0.05 0.70 0.39 -0.55 8.24 8.74 3dknB1 VAL 39 HA -0.02 0.01 0.55 -0.75 4.13 3.91 3dknB1 VAL 39 HB -0.02 0.02 0.18 -0.04 2.12 2.26 3dknB1 VAL 39 HG13 -0.04 0.08 0.16 -0.04 0.97 1.14 3dknB1 VAL 39 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 3dknB1 THR 40 H -0.05 0.43 -0.18 -0.55 8.28 7.93 3dknB1 THR 40 HA -0.03 0.02 0.35 -0.75 4.39 3.98 3dknB1 THR 40 HB -0.06 0.08 0.12 -0.04 4.32 4.42 3dknB1 THR 40 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.03 3dknB1 ALA 41 H -0.04 0.53 -0.04 -0.55 8.40 8.30 3dknB1 ALA 41 HA -0.02 -0.02 0.39 -0.75 4.34 3.93 3dknB1 ALA 41 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 3dknB1 LEU 42 H -0.02 0.43 -0.43 -0.55 8.37 7.80 3dknB1 LEU 42 HA -0.01 -0.02 0.43 -0.75 4.35 3.98 3dknB1 LEU 42 HB2 -0.02 0.15 0.20 -0.04 1.64 1.93 3dknB1 LEU 42 HB3 -0.02 0.15 0.30 -0.04 1.64 2.03 3dknB1 LEU 42 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 3dknB1 LEU 42 HD13 -0.01 -0.03 -0.38 -0.04 0.93 0.47 3dknB1 LEU 42 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 3dknB1 GLY 43 H -0.02 0.71 0.10 -0.55 8.43 8.68 3dknB1 GLY 43 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.89 3dknB1 GLY 43 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 3dknB1 ILE 44 H -0.02 0.58 -0.29 -0.55 8.25 7.98 3dknB1 ILE 44 HA -0.01 0.00 0.41 -0.75 4.18 3.83 3dknB1 ILE 44 HB -0.02 0.15 0.21 -0.04 1.89 2.19 3dknB1 ILE 44 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 3dknB1 ILE 44 HG13 -0.02 0.65 0.01 -0.04 1.21 1.81 3dknB1 ILE 44 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.76 3dknB1 ILE 44 HD13 -0.02 -0.04 -0.11 -0.04 0.88 0.66 3dknB1 SER 45 H -0.02 0.75 0.08 -0.55 8.46 8.72 3dknB1 SER 45 HA -0.03 -0.02 0.50 -0.75 4.49 4.19 3dknB1 SER 45 HB2 -0.02 0.15 0.17 -0.04 3.95 4.21 3dknB1 SER 45 HB3 -0.02 -0.08 0.10 -0.04 3.93 3.88 3dknB1 LEU 46 H -0.01 0.54 -0.24 -0.55 8.37 8.11 3dknB1 LEU 46 HA 0.00 -0.02 0.48 -0.75 4.35 4.06 3dknB1 LEU 46 HB2 -0.00 0.04 0.10 -0.04 1.64 1.73 3dknB1 LEU 46 HB3 -0.00 0.16 0.20 -0.04 1.64 1.95 3dknB1 LEU 46 HG 0.00 -0.00 -0.14 -0.04 1.64 1.46 3dknB1 LEU 46 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 3dknB1 LEU 46 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 3dknB1 LEU 47 H -0.01 0.57 -0.12 -0.55 8.37 8.27 3dknB1 LEU 47 HA 0.01 0.04 0.59 -0.75 4.35 4.23 3dknB1 LEU 47 HB2 -0.01 0.11 0.13 -0.04 1.64 1.84 3dknB1 LEU 47 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 3dknB1 LEU 47 HG -0.00 0.25 0.10 -0.04 1.64 1.95 3dknB1 LEU 47 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 3dknB1 LEU 47 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 3dknB1 GLY 48 H -0.01 0.29 -0.29 -0.55 8.43 7.88 3dknB1 GLY 48 HA2 -0.01 0.05 0.55 -0.51 4.01 4.09 3dknB1 GLY 48 HA3 -0.03 0.04 0.33 -0.51 4.01 3.84 3dknB1 ILE 49 H -0.00 0.80 0.13 -0.55 8.25 8.62 3dknB1 ILE 49 HA 0.06 -0.01 0.42 -0.75 4.18 3.89 3dknB1 ILE 49 HB 0.02 0.16 0.24 -0.04 1.89 2.27 3dknB1 ILE 49 HG12 0.05 -0.05 0.07 -0.04 1.49 1.52 3dknB1 ILE 49 HG13 -0.02 0.00 0.13 -0.04 1.21 1.29 3dknB1 ILE 49 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 3dknB1 ILE 49 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 3dknB1 ILE 50 H 0.04 0.36 -0.13 -0.55 8.25 7.97 3dknB1 ILE 50 HA 0.05 -0.01 0.33 -0.75 4.18 3.79 3dknB1 ILE 50 HB 0.03 0.09 0.05 -0.04 1.89 2.02 3dknB1 ILE 50 HG12 0.03 -0.05 0.07 -0.04 1.49 1.49 3dknB1 ILE 50 HG13 0.03 0.09 0.15 -0.04 1.21 1.44 3dknB1 ILE 50 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 3dknB1 ILE 50 HD13 0.02 -0.00 0.04 -0.04 0.88 0.89 3dknB1 GLY 51 H 0.05 0.33 -0.40 -0.55 8.43 7.87 3dknB1 GLY 51 HA2 0.07 -0.02 0.42 -0.51 4.01 3.97 3dknB1 GLY 51 HA3 0.05 0.08 0.34 -0.51 4.01 3.97 3dknB1 TYR 52 H 0.19 0.60 -0.18 -0.55 8.29 8.35 3dknB1 TYR 52 HA 0.07 -0.09 0.52 -0.75 4.56 4.30 3dknB1 TYR 52 HB2 0.01 0.03 0.16 -0.04 3.06 3.22 3dknB1 TYR 52 HB3 0.02 0.06 0.31 -0.04 2.98 3.32 3dknB1 TYR 52 HD2 0.03 -0.02 0.04 -0.04 7.15 7.15 3dknB1 TYR 52 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 3dknB1 ILE 53 H 0.16 0.49 0.07 -0.55 8.25 8.42 3dknB1 ILE 53 HA -0.08 -0.04 0.27 -0.75 4.18 3.58 3dknB1 ILE 53 HB 0.04 0.13 0.08 -0.04 1.89 2.10 3dknB1 ILE 53 HG12 0.04 -0.03 0.02 -0.04 1.49 1.48 3dknB1 ILE 53 HG13 0.11 0.10 -0.04 -0.04 1.21 1.34 3dknB1 ILE 53 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 3dknB1 ILE 53 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.79 3dknB1 ILE 54 H 0.06 0.31 -0.67 -0.55 8.25 7.40 3dknB1 ILE 54 HA 0.01 0.05 0.69 -0.75 4.18 4.17 3dknB1 ILE 54 HB 0.07 0.03 0.15 -0.04 1.89 2.10 3dknB1 ILE 54 HG12 0.04 0.22 0.02 -0.04 1.49 1.72 3dknB1 ILE 54 HG13 0.03 -0.06 -0.02 -0.04 1.21 1.12 3dknB1 ILE 54 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.82 3dknB1 ILE 54 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 3dknB1 HIS 55 H 0.16 0.68 0.15 -0.55 8.41 8.85 3dknB1 HIS 55 HA 0.02 -0.05 0.34 -0.75 4.63 4.19 3dknB1 HIS 55 HB2 0.05 0.08 0.25 -0.04 3.26 3.60 3dknB1 HIS 55 HB3 0.07 -0.14 0.35 -0.04 3.20 3.44 3dknB1 HIS 55 HD2 0.07 -0.05 -0.02 -0.04 6.97 6.92 3dknB1 HIS 55 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 3dknB1 VAL 56 H 0.18 0.13 0.14 -0.55 8.24 8.14 3dknB1 VAL 56 HA 0.01 -0.05 0.32 -0.75 4.13 3.67 3dknB1 VAL 56 HB -0.39 0.16 -0.00 -0.04 2.12 1.84 3dknB1 VAL 56 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.57 3dknB1 VAL 56 HG23 -0.10 -0.02 0.06 -0.04 0.95 0.85 3dknB1 PRO 57 HA 0.02 -0.03 0.54 -0.51 4.44 4.46 3dknB1 PRO 57 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.28 3dknB1 PRO 57 HB3 -0.06 -0.04 0.11 -0.04 2.02 1.99 3dknB1 PRO 57 HG2 -0.04 0.10 0.13 -0.04 2.03 2.19 3dknB1 PRO 57 HG3 -0.06 0.23 0.12 -0.04 2.03 2.28 3dknB1 PRO 57 HD2 -0.09 0.21 -0.91 -0.04 3.68 2.84 3dknB1 PRO 57 HD3 -0.19 -0.02 -0.05 -0.04 3.65 3.35 3dknB1 ALA 58 H -0.05 0.64 0.15 -0.55 8.40 8.59 3dknB1 ALA 58 HA -0.03 -0.07 0.43 -0.75 4.34 3.92 3dknB1 ALA 58 HB3 -0.05 0.01 0.18 -0.04 1.41 1.51 3dknB1 THR 59 H -0.11 0.44 -0.86 -0.55 8.28 7.20 3dknB1 THR 59 HA -0.09 0.07 0.84 -0.75 4.39 4.45 3dknB1 THR 59 HB -0.11 0.22 0.03 -0.04 4.32 4.41 3dknB1 THR 59 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.08 3dknB1 TYR 60 H 0.08 0.45 0.25 -0.55 8.29 8.52 3dknB1 TYR 60 HA -0.04 0.00 0.46 -0.75 4.56 4.23 3dknB1 TYR 60 HB2 -0.05 -0.03 0.16 -0.04 3.06 3.11 3dknB1 TYR 60 HB3 -0.05 0.17 0.28 -0.04 2.98 3.34 3dknB1 TYR 60 HD2 -0.03 0.01 0.02 -0.04 7.15 7.11 3dknB1 TYR 60 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 3dknB1 ILE 61 H -0.01 0.34 -0.41 -0.55 8.25 7.62 3dknB1 ILE 61 HA -0.21 0.08 0.46 -0.75 4.18 3.76 3dknB1 ILE 61 HB -0.04 0.09 0.10 -0.04 1.89 2.00 3dknB1 ILE 61 HG12 -0.05 -0.01 -0.03 -0.04 1.49 1.35 3dknB1 ILE 61 HG13 0.00 0.01 -0.06 -0.04 1.21 1.12 3dknB1 ILE 61 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.67 3dknB1 ILE 61 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 3dknB1 LYS 62 H -0.06 0.43 0.02 -0.55 8.42 8.26 3dknB1 LYS 62 HA -0.04 -0.01 0.27 -0.75 4.32 3.79 3dknB1 LYS 62 HB2 -0.04 0.08 0.21 -0.04 1.87 2.08 3dknB1 LYS 62 HB3 -0.04 0.04 0.15 -0.04 1.79 1.89 3dknB1 LYS 62 HG2 -0.02 0.00 -0.13 -0.04 1.46 1.27 3dknB1 LYS 62 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.42 3dknB1 LYS 62 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 3dknB1 LYS 62 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 3dknB1 LYS 62 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 3dknB1 LYS 62 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3dknB1 GLY 63 H -0.06 0.44 -0.79 -0.55 8.43 7.47 3dknB1 GLY 63 HA2 -0.03 0.01 0.50 -0.51 4.01 3.98 3dknB1 GLY 63 HA3 -0.03 0.06 0.25 -0.51 4.01 3.78 3dknB1 ILE 64 H -0.18 0.46 0.00 -0.55 8.25 7.98 3dknB1 ILE 64 HA -0.10 0.07 0.65 -0.75 4.18 4.05 3dknB1 ILE 64 HB -0.45 0.22 0.25 -0.04 1.89 1.87 3dknB1 ILE 64 HG12 -0.21 -0.05 0.09 -0.04 1.49 1.27 3dknB1 ILE 64 HG13 -0.12 -0.03 0.19 -0.04 1.21 1.22 3dknB1 ILE 64 HG23 -0.26 -0.03 -0.01 -0.04 0.93 0.59 3dknB1 ILE 64 HD13 -0.07 -0.00 0.05 -0.04 0.88 0.82 3dknB1 LEU 65 H -0.08 0.24 -0.62 -0.55 8.37 7.36 3dknB1 LEU 65 HA -0.05 0.14 0.75 -0.75 4.35 4.43 3dknB1 LEU 65 HB2 -0.05 0.03 -0.14 -0.04 1.64 1.43 3dknB1 LEU 65 HB3 -0.05 -0.06 0.10 -0.04 1.64 1.59 3dknB1 LEU 65 HG -0.11 0.04 -0.32 -0.04 1.64 1.22 3dknB1 LEU 65 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.72 3dknB1 LEU 65 HD23 -0.07 0.13 -0.09 -0.04 0.89 0.81 3dknB1 LYS 66 H -0.04 0.25 -0.18 -0.55 8.42 7.89 3dknB1 LYS 66 HA -0.02 0.08 0.37 -0.75 4.32 3.99 3dknB1 LYS 66 HB2 -0.03 0.36 0.23 -0.04 1.87 2.39 3dknB1 LYS 66 HB3 -0.02 0.04 0.17 -0.04 1.79 1.94 3dknB1 LYS 66 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 3dknB1 LYS 66 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 3dknB1 LYS 66 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 3dknB1 LYS 66 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 3dknB1 LYS 66 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 3dknB1 LYS 66 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91