============================================================================= 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. HIS 7 0.900 66.246 29.806 -1.631 -99.200 -91.000 HIS 12 0.900 76.737 28.913 5.386 -99.200 -91.000 TYR 24 0.840 65.985 41.892 14.105 -99.200 -91.000 TYR 46 0.840 65.666 45.802 19.474 -99.200 -91.000 TYR 58 0.840 58.569 34.757 8.986 -99.200 -91.000 PHE 66 1.000 72.838 46.492 4.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d3bK1 VAL 5 HA 0.00 0.04 0.24 -0.75 4.13 3.66 1d3bK1 VAL 5 HB 0.01 0.04 0.07 -0.04 2.12 2.21 1d3bK1 VAL 5 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.84 1d3bK1 VAL 5 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1d3bK1 PRO 6 HA -0.01 0.09 0.44 -0.51 4.44 4.45 1d3bK1 PRO 6 HB2 -0.02 -0.04 0.13 -0.04 2.28 2.32 1d3bK1 PRO 6 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1d3bK1 PRO 6 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1d3bK1 PRO 6 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 1d3bK1 PRO 6 HD2 -0.00 0.08 0.18 -0.04 3.68 3.89 1d3bK1 PRO 6 HD3 -0.00 0.19 0.18 -0.04 3.65 3.97 1d3bK1 ILE 7 H -0.02 0.15 -0.09 -0.55 8.25 7.74 1d3bK1 ILE 7 HA -0.15 0.06 0.34 -0.75 4.18 3.68 1d3bK1 ILE 7 HB -0.05 0.03 0.09 -0.04 1.89 1.92 1d3bK1 ILE 7 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1d3bK1 ILE 7 HG13 -0.58 -0.02 -0.02 -0.04 1.21 0.56 1d3bK1 ILE 7 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 1d3bK1 ILE 7 HD13 -0.14 0.09 -0.03 -0.04 0.88 0.76 1d3bK1 LYS 8 H 0.01 0.19 -0.40 -0.55 8.42 7.67 1d3bK1 LYS 8 HA 0.16 0.01 0.43 -0.75 4.32 4.17 1d3bK1 LYS 8 HB2 0.06 -0.09 0.09 -0.04 1.87 1.88 1d3bK1 LYS 8 HB3 0.03 0.33 0.16 -0.04 1.79 2.26 1d3bK1 LYS 8 HG2 0.05 0.02 -0.16 -0.04 1.46 1.32 1d3bK1 LYS 8 HG3 0.07 -0.05 0.04 -0.04 1.46 1.48 1d3bK1 LYS 8 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1d3bK1 LYS 8 HD3 0.02 0.09 -0.00 -0.04 1.68 1.76 1d3bK1 LYS 8 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 1d3bK1 LYS 8 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1d3bK1 VAL 9 H 0.00 0.46 -0.06 -0.55 8.24 8.10 1d3bK1 VAL 9 HA 0.02 0.03 0.38 -0.75 4.13 3.81 1d3bK1 VAL 9 HB -0.01 0.09 0.14 -0.04 2.12 2.30 1d3bK1 VAL 9 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1d3bK1 VAL 9 HG23 0.00 0.04 -0.02 -0.04 0.95 0.92 1d3bK1 LEU 10 H -0.05 0.50 -0.11 -0.55 8.37 8.16 1d3bK1 LEU 10 HA -0.01 0.02 0.41 -0.75 4.35 4.01 1d3bK1 LEU 10 HB2 -0.06 -0.02 0.02 -0.04 1.64 1.54 1d3bK1 LEU 10 HB3 -0.17 0.07 0.10 -0.04 1.64 1.59 1d3bK1 LEU 10 HG -0.10 -0.01 -0.25 -0.04 1.64 1.25 1d3bK1 LEU 10 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 1d3bK1 LEU 10 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.66 1d3bK1 HIS 11 H -0.06 0.55 -0.20 -0.55 8.41 8.16 1d3bK1 HIS 11 HA 0.03 -0.05 0.44 -0.75 4.63 4.30 1d3bK1 HIS 11 HB2 0.02 0.13 0.22 -0.04 3.26 3.59 1d3bK1 HIS 11 HB3 0.02 -0.05 0.04 -0.04 3.20 3.17 1d3bK1 HIS 11 HD2 0.02 -0.08 0.10 -0.04 6.97 6.97 1d3bK1 HIS 11 HE1 0.01 -0.12 -0.09 -0.04 7.75 7.51 1d3bK1 GLU 12 H 0.10 0.43 -0.23 -0.55 8.60 8.34 1d3bK1 GLU 12 HA 0.09 0.02 0.45 -0.75 4.29 4.10 1d3bK1 GLU 12 HB2 0.04 0.15 0.10 -0.04 2.09 2.34 1d3bK1 GLU 12 HB3 0.05 -0.07 0.11 -0.04 1.99 2.03 1d3bK1 GLU 12 HG2 0.05 -0.09 0.03 -0.04 2.34 2.30 1d3bK1 GLU 12 HG3 0.07 0.35 0.14 -0.04 2.34 2.86 1d3bK1 ALA 13 H 0.07 0.34 -0.48 -0.55 8.40 7.79 1d3bK1 ALA 13 HA 0.15 0.10 0.63 -0.75 4.34 4.46 1d3bK1 ALA 13 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 1d3bK1 GLU 14 H 0.12 0.33 -0.35 -0.55 8.60 8.16 1d3bK1 GLU 14 HA 0.06 -0.06 0.33 -0.75 4.29 3.87 1d3bK1 GLU 14 HB2 0.08 0.15 0.15 -0.04 2.09 2.42 1d3bK1 GLU 14 HB3 0.04 0.04 0.01 -0.04 1.99 2.05 1d3bK1 GLU 14 HG2 0.08 -0.14 -0.24 -0.04 2.34 2.00 1d3bK1 GLU 14 HG3 0.11 0.09 0.07 -0.04 2.34 2.57 1d3bK1 GLY 15 H -0.00 0.86 0.41 -0.55 8.43 9.15 1d3bK1 GLY 15 HA2 -0.08 -0.07 0.39 -0.51 4.01 3.74 1d3bK1 GLY 15 HA3 -0.18 0.05 0.58 -0.51 4.01 3.95 1d3bK1 HIS 16 H 0.05 0.55 0.03 -0.55 8.41 8.50 1d3bK1 HIS 16 HA 0.01 0.15 1.06 -0.75 4.63 5.10 1d3bK1 HIS 16 HB2 0.02 0.16 0.07 -0.04 3.26 3.47 1d3bK1 HIS 16 HB3 0.01 -0.09 0.12 -0.04 3.20 3.20 1d3bK1 HIS 16 HD2 0.01 -0.09 0.03 -0.04 6.97 6.87 1d3bK1 HIS 16 HE1 0.02 0.05 0.02 -0.04 7.75 7.79 1d3bK1 ILE 17 H 0.13 0.10 0.16 -0.55 8.25 8.08 1d3bK1 ILE 17 HA 0.05 0.08 0.24 -0.75 4.18 3.79 1d3bK1 ILE 17 HB 0.05 -0.03 0.09 -0.04 1.89 1.96 1d3bK1 ILE 17 HG12 0.05 -0.01 0.06 -0.04 1.49 1.55 1d3bK1 ILE 17 HG13 0.03 0.00 -0.00 -0.04 1.21 1.20 1d3bK1 ILE 17 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 1d3bK1 ILE 17 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1d3bK1 VAL 18 H 0.04 0.74 0.46 -0.55 8.24 8.94 1d3bK1 VAL 18 HA 0.04 0.25 0.97 -0.75 4.13 4.64 1d3bK1 VAL 18 HB 0.04 0.05 0.13 -0.04 2.12 2.30 1d3bK1 VAL 18 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 1d3bK1 VAL 18 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1d3bK1 THR 19 H 0.05 0.64 0.38 -0.55 8.28 8.80 1d3bK1 THR 19 HA 0.03 0.23 1.09 -0.75 4.39 4.99 1d3bK1 THR 19 HB 0.08 -0.07 0.14 -0.04 4.32 4.43 1d3bK1 THR 19 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 1d3bK1 CYS 20 H 0.01 0.69 0.28 -0.55 8.50 8.94 1d3bK1 CYS 20 HA -0.07 0.24 1.05 -0.75 4.58 5.05 1d3bK1 CYS 20 HB2 -0.02 0.02 -0.12 -0.04 2.97 2.82 1d3bK1 CYS 20 HB3 0.04 0.00 0.19 -0.04 2.97 3.16 1d3bK1 GLU 21 H -0.41 0.71 0.29 -0.55 8.60 8.65 1d3bK1 GLU 21 HA -0.20 0.28 1.05 -0.75 4.29 4.67 1d3bK1 GLU 21 HB2 -0.60 -0.02 0.01 -0.04 2.09 1.43 1d3bK1 GLU 21 HB3 -1.55 -0.05 0.15 -0.04 1.99 0.50 1d3bK1 GLU 21 HG2 -0.30 0.04 -0.17 -0.04 2.34 1.87 1d3bK1 GLU 21 HG3 -0.19 0.11 -0.01 -0.04 2.34 2.21 1d3bK1 THR 22 H -0.06 0.60 0.27 -0.55 8.28 8.54 1d3bK1 THR 22 HA -0.07 0.13 0.73 -0.75 4.39 4.43 1d3bK1 THR 22 HB 0.00 0.18 0.24 -0.04 4.32 4.70 1d3bK1 THR 22 HG23 0.11 0.04 -0.06 -0.04 1.22 1.26 1d3bK1 ASN 23 H -0.03 0.73 0.25 -0.55 8.53 8.94 1d3bK1 ASN 23 HA -0.01 0.09 0.40 -0.75 4.76 4.48 1d3bK1 ASN 23 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.89 1d3bK1 ASN 23 HB3 -0.00 -0.00 0.03 -0.04 2.79 2.77 1d3bK1 ASN 23 HD21 -0.01 0.11 -0.24 -0.04 7.03 6.85 1d3bK1 ASN 23 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1d3bK1 THR 24 H 0.00 0.01 -0.27 -0.55 8.28 7.47 1d3bK1 THR 24 HA 0.01 0.29 0.90 -0.75 4.39 4.83 1d3bK1 THR 24 HB 0.02 0.01 0.19 -0.04 4.32 4.50 1d3bK1 THR 24 HG23 0.01 0.01 -0.08 -0.04 1.22 1.13 1d3bK1 GLY 25 H -0.01 0.46 -0.32 -0.55 8.43 8.01 1d3bK1 GLY 25 HA2 -0.02 0.08 0.26 -0.51 4.01 3.82 1d3bK1 GLY 25 HA3 -0.00 0.11 0.46 -0.51 4.01 4.06 1d3bK1 GLU 26 H 0.01 -0.08 -0.15 -0.55 8.60 7.84 1d3bK1 GLU 26 HA -0.10 0.28 0.71 -0.75 4.29 4.44 1d3bK1 GLU 26 HB2 0.10 -0.10 0.01 -0.04 2.09 2.06 1d3bK1 GLU 26 HB3 -0.34 0.05 -0.05 -0.04 1.99 1.61 1d3bK1 GLU 26 HG2 0.18 0.00 -0.03 -0.04 2.34 2.46 1d3bK1 GLU 26 HG3 0.09 -0.09 0.03 -0.04 2.34 2.33 1d3bK1 VAL 27 H -0.31 0.59 0.32 -0.55 8.24 8.29 1d3bK1 VAL 27 HA -0.10 0.27 1.13 -0.75 4.13 4.67 1d3bK1 VAL 27 HB -0.14 -0.04 0.19 -0.04 2.12 2.09 1d3bK1 VAL 27 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.65 1d3bK1 VAL 27 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.68 1d3bK1 TYR 28 H 0.08 0.79 0.31 -0.55 8.29 8.91 1d3bK1 TYR 28 HA -0.10 0.22 1.01 -0.75 4.56 4.93 1d3bK1 TYR 28 HB2 -0.07 0.02 0.14 -0.04 3.06 3.11 1d3bK1 TYR 28 HB3 -0.05 0.01 -0.11 -0.04 2.98 2.78 1d3bK1 TYR 28 HD2 -0.07 0.06 -0.18 -0.04 7.15 6.91 1d3bK1 TYR 28 HE2 -0.02 -0.02 -0.14 -0.04 6.85 6.62 1d3bK1 ARG 29 H -0.01 0.83 0.38 -0.55 8.46 9.11 1d3bK1 ARG 29 HA 0.03 0.33 1.27 -0.75 4.34 5.22 1d3bK1 ARG 29 HB2 -0.00 -0.06 -0.04 -0.04 1.90 1.75 1d3bK1 ARG 29 HB3 -0.01 -0.01 0.15 -0.04 1.80 1.89 1d3bK1 ARG 29 HG2 0.02 -0.01 -0.20 -0.04 1.67 1.44 1d3bK1 ARG 29 HG3 0.02 0.12 -0.04 -0.04 1.67 1.73 1d3bK1 ARG 29 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.09 1d3bK1 ARG 29 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1d3bK1 GLY 30 H 0.03 0.67 0.38 -0.55 8.43 8.97 1d3bK1 GLY 30 HA2 0.03 0.07 0.40 -0.51 4.01 3.99 1d3bK1 GLY 30 HA3 0.03 0.12 0.34 -0.51 4.01 3.99 1d3bK1 LYS 31 H 0.02 0.38 0.18 -0.55 8.42 8.45 1d3bK1 LYS 31 HA 0.03 0.18 0.39 -0.75 4.32 4.17 1d3bK1 LYS 31 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 1d3bK1 LYS 31 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1d3bK1 LYS 31 HG2 0.00 -0.08 -0.43 -0.04 1.46 0.90 1d3bK1 LYS 31 HG3 -0.00 0.11 -0.31 -0.04 1.46 1.21 1d3bK1 LYS 31 HD2 -0.05 0.26 -0.12 -0.04 1.69 1.75 1d3bK1 LYS 31 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 1d3bK1 LYS 31 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 1d3bK1 LYS 31 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1d3bK1 LEU 32 H 0.04 0.87 0.36 -0.55 8.37 9.10 1d3bK1 LEU 32 HA 0.03 0.05 0.65 -0.75 4.35 4.32 1d3bK1 LEU 32 HB2 0.04 0.01 0.04 -0.04 1.64 1.69 1d3bK1 LEU 32 HB3 0.06 0.13 0.12 -0.04 1.64 1.91 1d3bK1 LEU 32 HG 0.05 -0.08 -0.43 -0.04 1.64 1.13 1d3bK1 LEU 32 HD13 0.02 0.03 -0.14 -0.04 0.93 0.79 1d3bK1 LEU 32 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.62 1d3bK1 ILE 33 H 0.03 0.78 0.45 -0.55 8.25 8.96 1d3bK1 ILE 33 HA 0.01 0.11 0.73 -0.75 4.18 4.28 1d3bK1 ILE 33 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 1d3bK1 ILE 33 HG12 0.02 0.04 -0.16 -0.04 1.49 1.35 1d3bK1 ILE 33 HG13 0.01 -0.04 -0.15 -0.04 1.21 1.00 1d3bK1 ILE 33 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1d3bK1 ILE 33 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 1d3bK1 GLU 34 H 0.05 0.32 0.29 -0.55 8.60 8.72 1d3bK1 GLU 34 HA 0.07 0.17 0.71 -0.75 4.29 4.48 1d3bK1 GLU 34 HB2 0.03 0.09 -0.33 -0.04 2.09 1.84 1d3bK1 GLU 34 HB3 0.06 -0.11 0.02 -0.04 1.99 1.91 1d3bK1 GLU 34 HG2 0.08 0.04 -0.25 -0.04 2.34 2.17 1d3bK1 GLU 34 HG3 0.04 0.07 -0.01 -0.04 2.34 2.40 1d3bK1 ALA 35 H 0.14 0.28 0.13 -0.55 8.40 8.40 1d3bK1 ALA 35 HA 0.04 0.26 1.11 -0.75 4.34 5.00 1d3bK1 ALA 35 HB3 -0.03 0.02 -0.06 -0.04 1.41 1.30 1d3bK1 GLU 36 H 0.06 0.64 0.20 -0.55 8.60 8.96 1d3bK1 GLU 36 HA 0.12 0.18 0.62 -0.75 4.29 4.46 1d3bK1 GLU 36 HB2 0.07 -0.11 0.13 -0.04 2.09 2.14 1d3bK1 GLU 36 HB3 0.07 -0.09 0.17 -0.04 1.99 2.10 1d3bK1 GLU 36 HG2 0.08 0.04 0.00 -0.04 2.34 2.42 1d3bK1 GLU 36 HG3 0.11 0.04 -0.12 -0.04 2.34 2.33 1d3bK1 ASP 37 H 0.08 0.17 0.17 -0.55 8.40 8.27 1d3bK1 ASP 37 HA 0.05 0.18 0.40 -0.75 4.63 4.51 1d3bK1 ASP 37 HB2 0.04 -0.02 0.08 -0.04 2.71 2.78 1d3bK1 ASP 37 HB3 0.05 0.05 0.10 -0.04 2.70 2.86 1d3bK1 ASN 38 H 0.02 0.01 -0.22 -0.55 8.53 7.79 1d3bK1 ASN 38 HA -0.00 0.25 0.70 -0.75 4.76 4.95 1d3bK1 ASN 38 HB2 -0.01 0.02 0.14 -0.04 2.88 2.99 1d3bK1 ASN 38 HB3 0.01 0.06 0.05 -0.04 2.79 2.86 1d3bK1 ASN 38 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 1d3bK1 ASN 38 HD22 0.01 0.08 0.01 -0.04 7.74 7.79 1d3bK1 MET 39 H -0.02 0.36 -0.54 -0.55 8.47 7.72 1d3bK1 MET 39 HA -0.06 0.20 0.19 -0.75 4.52 4.10 1d3bK1 MET 39 HB2 -0.04 0.14 0.17 -0.04 2.15 2.37 1d3bK1 MET 39 HB3 -0.05 -0.01 0.13 -0.04 2.03 2.06 1d3bK1 MET 39 HG2 -0.08 0.03 -0.10 -0.04 2.63 2.44 1d3bK1 MET 39 HG3 -0.04 0.00 -0.39 -0.04 2.56 2.09 1d3bK1 MET 39 HE3 -0.04 -0.01 -0.10 -0.04 2.10 1.91 1d3bK1 ASN 40 H -0.03 -0.12 -0.20 -0.55 8.53 7.63 1d3bK1 ASN 40 HA -0.21 0.04 0.61 -0.75 4.76 4.45 1d3bK1 ASN 40 HB2 0.02 -0.10 0.08 -0.04 2.88 2.83 1d3bK1 ASN 40 HB3 -0.34 0.10 -0.12 -0.04 2.79 2.39 1d3bK1 ASN 40 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 1d3bK1 ASN 40 HD22 0.16 0.06 -0.05 -0.04 7.74 7.87 1d3bK1 CYS 41 H -0.23 0.75 0.30 -0.55 8.50 8.77 1d3bK1 CYS 41 HA 0.01 0.31 1.27 -0.75 4.58 5.42 1d3bK1 CYS 41 HB2 -0.08 -0.06 0.02 -0.04 2.97 2.81 1d3bK1 CYS 41 HB3 -0.02 0.04 -0.16 -0.04 2.97 2.79 1d3bK1 GLN 42 H 0.08 0.75 0.37 -0.55 8.47 9.13 1d3bK1 GLN 42 HA 0.17 0.20 0.90 -0.75 4.36 4.87 1d3bK1 GLN 42 HB2 0.07 -0.07 0.25 -0.04 2.15 2.37 1d3bK1 GLN 42 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 1d3bK1 GLN 42 HG2 0.26 -0.06 -0.12 -0.04 2.40 2.44 1d3bK1 GLN 42 HG3 0.03 0.00 -0.03 -0.04 2.39 2.35 1d3bK1 GLN 42 HE21 -0.39 -0.00 -0.08 -0.04 6.97 6.46 1d3bK1 GLN 42 HE22 -0.48 -0.02 -0.08 -0.04 7.69 7.06 1d3bK1 MET 43 H 0.04 0.64 0.37 -0.55 8.47 8.96 1d3bK1 MET 43 HA 0.02 0.27 1.09 -0.75 4.52 5.15 1d3bK1 MET 43 HB2 0.00 -0.11 -0.11 -0.04 2.15 1.89 1d3bK1 MET 43 HB3 0.03 0.10 -0.22 -0.04 2.03 1.89 1d3bK1 MET 43 HG2 0.01 0.07 -0.28 -0.04 2.63 2.38 1d3bK1 MET 43 HG3 -0.02 -0.11 -0.55 -0.04 2.56 1.84 1d3bK1 MET 43 HE3 0.04 0.07 -0.33 -0.04 2.10 1.85 1d3bK1 SER 44 H 0.02 0.69 0.27 -0.55 8.46 8.89 1d3bK1 SER 44 HA 0.03 0.24 1.16 -0.75 4.49 5.16 1d3bK1 SER 44 HB2 0.01 0.04 0.22 -0.04 3.95 4.18 1d3bK1 SER 44 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.83 1d3bK1 ASN 45 H 0.02 0.75 0.37 -0.55 8.53 9.13 1d3bK1 ASN 45 HA 0.02 0.03 0.42 -0.75 4.76 4.48 1d3bK1 ASN 45 HB2 0.01 0.01 -0.05 -0.04 2.88 2.81 1d3bK1 ASN 45 HB3 0.01 0.00 0.18 -0.04 2.79 2.95 1d3bK1 ASN 45 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1d3bK1 ASN 45 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1d3bK1 ILE 46 H 0.04 0.38 -0.02 -0.55 8.25 8.11 1d3bK1 ILE 46 HA 0.03 0.38 1.07 -0.75 4.18 4.90 1d3bK1 ILE 46 HB 0.09 0.03 -0.21 -0.04 1.89 1.76 1d3bK1 ILE 46 HG12 0.17 -0.06 -0.32 -0.04 1.49 1.23 1d3bK1 ILE 46 HG13 0.08 0.11 -0.11 -0.04 1.21 1.24 1d3bK1 ILE 46 HG23 0.06 -0.04 -0.55 -0.04 0.93 0.36 1d3bK1 ILE 46 HD13 0.10 -0.01 -0.57 -0.04 0.88 0.35 1d3bK1 THR 47 H 0.00 0.79 0.44 -0.55 8.28 8.97 1d3bK1 THR 47 HA -0.04 0.21 1.05 -0.75 4.39 4.86 1d3bK1 THR 47 HB -0.03 -0.02 0.19 -0.04 4.32 4.42 1d3bK1 THR 47 HG23 -0.06 -0.00 -0.05 -0.04 1.22 1.07 1d3bK1 VAL 48 H -0.16 0.75 0.37 -0.55 8.24 8.66 1d3bK1 VAL 48 HA -0.46 0.42 1.18 -0.75 4.13 4.52 1d3bK1 VAL 48 HB -0.59 -0.04 -0.10 -0.04 2.12 1.35 1d3bK1 VAL 48 HG13 -0.29 -0.01 -0.13 -0.04 0.97 0.51 1d3bK1 VAL 48 HG23 -1.43 -0.02 -0.26 -0.04 0.95 -0.80 1d3bK1 THR 49 H -0.44 0.66 0.33 -0.55 8.28 8.28 1d3bK1 THR 49 HA -0.20 0.29 0.97 -0.75 4.39 4.69 1d3bK1 THR 49 HB -0.15 -0.06 0.20 -0.04 4.32 4.28 1d3bK1 THR 49 HG23 -0.06 0.06 -0.07 -0.04 1.22 1.11 1d3bK1 TYR 50 H -0.10 0.63 0.13 -0.55 8.29 8.40 1d3bK1 TYR 50 HA -0.10 0.05 0.53 -0.75 4.56 4.28 1d3bK1 TYR 50 HB2 -0.05 -0.02 0.07 -0.04 3.06 3.02 1d3bK1 TYR 50 HB3 -0.04 -0.08 0.13 -0.04 2.98 2.95 1d3bK1 TYR 50 HD2 -0.05 0.04 -0.09 -0.04 7.15 7.00 1d3bK1 TYR 50 HE2 -0.01 0.00 -0.12 -0.04 6.85 6.68 1d3bK1 ARG 51 H 0.13 0.11 0.11 -0.55 8.46 8.25 1d3bK1 ARG 51 HA 0.02 0.27 0.29 -0.75 4.34 4.17 1d3bK1 ARG 51 HB2 0.04 -0.10 0.05 -0.04 1.90 1.85 1d3bK1 ARG 51 HB3 0.02 0.04 0.01 -0.04 1.80 1.84 1d3bK1 ARG 51 HG2 0.03 0.20 0.15 -0.04 1.67 2.00 1d3bK1 ARG 51 HG3 0.06 -0.16 0.06 -0.04 1.67 1.59 1d3bK1 ARG 51 HD2 0.02 -0.07 0.02 -0.04 3.22 3.14 1d3bK1 ARG 51 HD3 0.02 0.04 0.06 -0.04 3.22 3.30 1d3bK1 ASP 52 H 0.06 -0.02 -0.26 -0.55 8.40 7.64 1d3bK1 ASP 52 HA 0.02 0.22 0.69 -0.75 4.63 4.80 1d3bK1 ASP 52 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1d3bK1 ASP 52 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 1d3bK1 GLY 53 H 0.03 0.53 -0.48 -0.55 8.43 7.97 1d3bK1 GLY 53 HA2 0.00 0.08 0.25 -0.51 4.01 3.82 1d3bK1 GLY 53 HA3 0.01 0.13 0.57 -0.51 4.01 4.22 1d3bK1 ARG 54 H 0.07 -0.06 -0.37 -0.55 8.46 7.55 1d3bK1 ARG 54 HA 0.04 0.09 0.41 -0.75 4.34 4.12 1d3bK1 ARG 54 HB2 0.04 0.03 0.03 -0.04 1.90 1.97 1d3bK1 ARG 54 HB3 0.15 -0.13 0.03 -0.04 1.80 1.81 1d3bK1 ARG 54 HG2 0.14 0.05 -0.30 -0.04 1.67 1.51 1d3bK1 ARG 54 HG3 0.05 0.03 0.07 -0.04 1.67 1.77 1d3bK1 ARG 54 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 1d3bK1 ARG 54 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 1d3bK1 VAL 55 H 0.03 0.15 0.26 -0.55 8.24 8.14 1d3bK1 VAL 55 HA -0.05 0.40 1.19 -0.75 4.13 4.91 1d3bK1 VAL 55 HB -0.00 -0.06 0.17 -0.04 2.12 2.18 1d3bK1 VAL 55 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.83 1d3bK1 VAL 55 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.89 1d3bK1 ALA 56 H -0.08 0.63 0.42 -0.55 8.40 8.83 1d3bK1 ALA 56 HA 0.04 0.14 0.76 -0.75 4.34 4.52 1d3bK1 ALA 56 HB3 0.15 0.00 -0.03 -0.04 1.41 1.49 1d3bK1 GLN 57 H 0.03 0.20 0.21 -0.55 8.47 8.37 1d3bK1 GLN 57 HA 0.01 0.38 1.04 -0.75 4.36 5.03 1d3bK1 GLN 57 HB2 0.02 -0.06 0.13 -0.04 2.15 2.20 1d3bK1 GLN 57 HB3 0.02 0.03 0.02 -0.04 2.02 2.04 1d3bK1 GLN 57 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.33 1d3bK1 GLN 57 HG3 -0.00 0.11 -0.02 -0.04 2.39 2.44 1d3bK1 GLN 57 HE21 -0.00 0.01 -0.17 -0.04 6.97 6.77 1d3bK1 GLN 57 HE22 -0.01 0.05 -0.12 -0.04 7.69 7.56 1d3bK1 LEU 58 H 0.04 0.65 0.20 -0.55 8.37 8.72 1d3bK1 LEU 58 HA 0.05 0.14 0.82 -0.75 4.35 4.61 1d3bK1 LEU 58 HB2 0.10 -0.02 -0.13 -0.04 1.64 1.55 1d3bK1 LEU 58 HB3 0.08 0.02 -0.04 -0.04 1.64 1.66 1d3bK1 LEU 58 HG 0.10 -0.04 -0.46 -0.04 1.64 1.20 1d3bK1 LEU 58 HD13 0.19 -0.00 -0.11 -0.04 0.93 0.97 1d3bK1 LEU 58 HD23 0.08 0.04 0.07 -0.04 0.89 1.04 1d3bK1 GLU 59 H 0.03 0.18 0.14 -0.55 8.60 8.41 1d3bK1 GLU 59 HA 0.02 0.04 0.51 -0.75 4.29 4.11 1d3bK1 GLU 59 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1d3bK1 GLU 59 HB3 0.02 -0.00 0.18 -0.04 1.99 2.15 1d3bK1 GLU 59 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1d3bK1 GLU 59 HG3 0.02 -0.01 -0.19 -0.04 2.34 2.12 1d3bK1 GLN 60 H 0.04 0.23 0.03 -0.55 8.47 8.22 1d3bK1 GLN 60 HA 0.03 0.33 0.94 -0.75 4.36 4.91 1d3bK1 GLN 60 HB2 0.02 -0.09 0.02 -0.04 2.15 2.06 1d3bK1 GLN 60 HB3 0.02 0.02 -0.08 -0.04 2.02 1.94 1d3bK1 GLN 60 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 1d3bK1 GLN 60 HG3 0.01 0.10 -0.04 -0.04 2.39 2.43 1d3bK1 GLN 60 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1d3bK1 GLN 60 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.59 1d3bK1 VAL 61 H 0.03 0.67 0.32 -0.55 8.24 8.72 1d3bK1 VAL 61 HA 0.04 0.17 0.80 -0.75 4.13 4.38 1d3bK1 VAL 61 HB -0.15 -0.00 -0.08 -0.04 2.12 1.84 1d3bK1 VAL 61 HG13 0.13 -0.00 -0.23 -0.04 0.97 0.82 1d3bK1 VAL 61 HG23 -0.08 0.00 -0.23 -0.04 0.95 0.60 1d3bK1 TYR 62 H 0.06 0.22 0.08 -0.55 8.29 8.11 1d3bK1 TYR 62 HA -0.06 0.32 0.93 -0.75 4.56 5.00 1d3bK1 TYR 62 HB2 -0.03 0.01 -0.05 -0.04 3.06 2.94 1d3bK1 TYR 62 HB3 -0.04 -0.02 0.15 -0.04 2.98 3.04 1d3bK1 TYR 62 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 1d3bK1 TYR 62 HE2 -0.01 0.00 -0.18 -0.04 6.85 6.62 1d3bK1 ILE 63 H -0.23 0.73 0.20 -0.55 8.25 8.40 1d3bK1 ILE 63 HA -0.28 0.13 0.89 -0.75 4.18 4.17 1d3bK1 ILE 63 HB -0.22 0.03 0.08 -0.04 1.89 1.74 1d3bK1 ILE 63 HG12 -0.35 -0.02 -0.25 -0.04 1.49 0.83 1d3bK1 ILE 63 HG13 -0.48 0.04 -0.13 -0.04 1.21 0.60 1d3bK1 ILE 63 HG23 -0.19 0.02 -0.22 -0.04 0.93 0.50 1d3bK1 ILE 63 HD13 -0.85 0.02 -0.20 -0.04 0.88 -0.19 1d3bK1 ARG 64 H -0.25 0.18 0.08 -0.55 8.46 7.92 1d3bK1 ARG 64 HA -0.31 -0.02 0.53 -0.75 4.34 3.78 1d3bK1 ARG 64 HB2 -0.13 0.02 0.06 -0.04 1.90 1.81 1d3bK1 ARG 64 HB3 -0.12 -0.02 0.02 -0.04 1.80 1.63 1d3bK1 ARG 64 HG2 -0.35 -0.00 -0.07 -0.04 1.67 1.21 1d3bK1 ARG 64 HG3 -0.32 0.04 -0.04 -0.04 1.67 1.31 1d3bK1 ARG 64 HD2 -0.05 0.02 -0.00 -0.04 3.22 3.14 1d3bK1 ARG 64 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.13 1d3bK1 GLY 65 H -0.12 0.05 -0.10 -0.55 8.43 7.71 1d3bK1 GLY 65 HA2 -0.07 0.19 0.25 -0.51 4.01 3.86 1d3bK1 GLY 65 HA3 -0.06 0.30 0.25 -0.51 4.01 3.99 1d3bK1 CYS 66 H -0.05 0.01 -0.22 -0.55 8.50 7.69 1d3bK1 CYS 66 HA -0.03 0.17 0.40 -0.75 4.58 4.37 1d3bK1 CYS 66 HB2 -0.02 0.05 0.11 -0.04 2.97 3.06 1d3bK1 CYS 66 HB3 -0.02 -0.00 0.07 -0.04 2.97 2.98 1d3bK1 LYS 67 H -0.07 0.50 -0.51 -0.55 8.42 7.79 1d3bK1 LYS 67 HA -0.03 0.14 0.77 -0.75 4.32 4.44 1d3bK1 LYS 67 HB2 -0.09 0.17 -0.02 -0.04 1.87 1.89 1d3bK1 LYS 67 HB3 -0.04 -0.11 0.12 -0.04 1.79 1.71 1d3bK1 LYS 67 HG2 -0.06 -0.11 -0.13 -0.04 1.46 1.12 1d3bK1 LYS 67 HG3 -0.06 -0.06 0.01 -0.04 1.46 1.31 1d3bK1 LYS 67 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1d3bK1 LYS 67 HD3 -0.02 0.14 -0.08 -0.04 1.68 1.67 1d3bK1 LYS 67 HE2 -0.02 -0.02 -0.14 -0.04 2.99 2.76 1d3bK1 LYS 67 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1d3bK1 ILE 68 H -0.05 0.50 -0.16 -0.55 8.25 7.99 1d3bK1 ILE 68 HA -0.07 0.01 0.90 -0.75 4.18 4.27 1d3bK1 ILE 68 HB -0.05 0.16 0.05 -0.04 1.89 2.01 1d3bK1 ILE 68 HG12 -0.09 -0.07 -0.25 -0.04 1.49 1.04 1d3bK1 ILE 68 HG13 -0.09 0.07 -0.27 -0.04 1.21 0.88 1d3bK1 ILE 68 HG23 -0.06 0.01 -0.37 -0.04 0.93 0.47 1d3bK1 ILE 68 HD13 -0.08 0.00 -0.17 -0.04 0.88 0.59 1d3bK1 ARG 69 H -0.11 0.58 0.38 -0.55 8.46 8.75 1d3bK1 ARG 69 HA 0.02 0.08 0.55 -0.75 4.34 4.24 1d3bK1 ARG 69 HB2 -0.02 -0.06 -0.20 -0.04 1.90 1.57 1d3bK1 ARG 69 HB3 -0.16 0.10 -0.04 -0.04 1.80 1.66 1d3bK1 ARG 69 HG2 0.31 -0.01 -0.18 -0.04 1.67 1.74 1d3bK1 ARG 69 HG3 0.10 -0.02 0.01 -0.04 1.67 1.71 1d3bK1 ARG 69 HD2 0.08 -0.00 -0.08 -0.04 3.22 3.18 1d3bK1 ARG 69 HD3 0.20 -0.04 -0.05 -0.04 3.22 3.29 1d3bK1 PHE 70 H -0.28 0.45 0.29 -0.55 8.34 8.25 1d3bK1 PHE 70 HA -0.01 0.12 0.52 -0.75 4.62 4.50 1d3bK1 PHE 70 HB2 -0.01 0.03 0.08 -0.04 3.15 3.21 1d3bK1 PHE 70 HB3 -0.01 0.14 -0.16 -0.04 3.06 3.00 1d3bK1 PHE 70 HD2 -0.00 0.03 -0.40 -0.04 7.28 6.86 1d3bK1 PHE 70 HE2 -0.00 -0.00 -0.12 -0.04 7.38 7.21 1d3bK1 PHE 70 HZ -0.00 0.01 -0.08 -0.04 7.32 7.20 1d3bK1 LEU 71 H 0.19 0.24 0.18 -0.55 8.37 8.43 1d3bK1 LEU 71 HA 0.06 0.31 1.11 -0.75 4.35 5.08 1d3bK1 LEU 71 HB2 0.05 -0.05 0.03 -0.04 1.64 1.63 1d3bK1 LEU 71 HB3 0.04 0.08 -0.07 -0.04 1.64 1.64 1d3bK1 LEU 71 HG -0.01 -0.05 -0.27 -0.04 1.64 1.27 1d3bK1 LEU 71 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 1d3bK1 LEU 71 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 1d3bK1 ILE 72 H 0.12 0.60 0.30 -0.55 8.25 8.72 1d3bK1 ILE 72 HA 0.09 0.14 0.79 -0.75 4.18 4.45 1d3bK1 ILE 72 HB 0.10 -0.11 0.20 -0.04 1.89 2.04 1d3bK1 ILE 72 HG12 0.11 0.05 -0.05 -0.04 1.49 1.56 1d3bK1 ILE 72 HG13 0.41 -0.06 -0.17 -0.04 1.21 1.35 1d3bK1 ILE 72 HG23 0.04 0.03 -0.08 -0.04 0.93 0.88 1d3bK1 ILE 72 HD13 0.16 -0.00 -0.06 -0.04 0.88 0.94 1d3bK1 LEU 73 H 0.03 0.17 0.09 -0.55 8.37 8.11 1d3bK1 LEU 73 HA 0.02 0.19 0.83 -0.75 4.35 4.64 1d3bK1 LEU 73 HB2 -0.00 -0.00 -0.06 -0.04 1.64 1.53 1d3bK1 LEU 73 HB3 -0.00 0.11 0.04 -0.04 1.64 1.75 1d3bK1 LEU 73 HG 0.03 -0.01 -0.24 -0.04 1.64 1.37 1d3bK1 LEU 73 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 1d3bK1 LEU 73 HD23 0.02 0.02 -0.22 -0.04 0.89 0.67 1d3bK1 PRO 74 HA -0.04 -0.05 0.45 -0.51 4.44 4.29 1d3bK1 PRO 74 HB2 -0.22 0.03 0.03 -0.04 2.28 2.08 1d3bK1 PRO 74 HB3 -0.15 -0.01 0.11 -0.04 2.02 1.93 1d3bK1 PRO 74 HG2 -0.28 0.09 0.09 -0.04 2.03 1.90 1d3bK1 PRO 74 HG3 -0.08 0.07 0.09 -0.04 2.03 2.08 1d3bK1 PRO 74 HD2 -0.03 0.09 0.17 -0.04 3.68 3.87 1d3bK1 PRO 74 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 1d3bK1 ASP 75 H -0.03 0.06 0.13 -0.55 8.40 8.01 1d3bK1 ASP 75 HA -0.03 0.04 0.14 -0.75 4.63 4.02 1d3bK1 ASP 75 HB2 -0.03 0.24 -0.10 -0.04 2.71 2.78 1d3bK1 ASP 75 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.62