============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 1 0.900 20.872 -24.067 28.886 -99.200 -91.000 TYR 15 0.840 30.439 -29.715 16.817 -99.200 -91.000 HIS 25 0.900 43.056 -23.100 22.746 -99.200 -91.000 HIS 26 0.900 41.028 -25.727 27.429 -99.200 -91.000 TRP 43 1.040 31.067 -43.772 4.748 -99.200 -91.000 TRP6 43 1.020 32.408 -45.434 5.759 -99.200 -91.000 TRP 59 1.040 22.309 -36.602 21.540 -99.200 -91.000 TRP6 59 1.020 21.903 -38.810 22.285 -99.200 -91.000 TYR 67 0.840 25.405 -45.596 16.903 -99.200 -91.000 PHE 69 1.000 29.950 -40.389 17.722 -99.200 -91.000 TYR 71 0.840 38.134 -35.014 26.150 -99.200 -91.000 HIS 73 0.900 36.057 -33.792 32.766 -99.200 -91.000 HIS 87 0.900 32.999 -49.348 18.908 -99.200 -91.000 PHE 89 1.000 35.899 -44.141 18.089 -99.200 -91.000 PHE 102 1.000 32.051 -44.061 12.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3imoB1 HIS 0 HA 0.02 -0.07 0.21 -0.75 4.63 4.04 3imoB1 HIS 0 HB2 0.03 -0.03 0.06 -0.04 3.26 3.28 3imoB1 HIS 0 HB3 0.04 0.19 0.14 -0.04 3.20 3.53 3imoB1 HIS 0 HD2 0.03 0.02 -0.00 -0.04 6.97 6.97 3imoB1 HIS 0 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 3imoB1 MET 1 H -0.05 0.32 0.19 -0.55 8.47 8.38 3imoB1 MET 1 HA -0.07 0.16 0.95 -0.75 4.52 4.80 3imoB1 MET 1 HB2 -0.15 -0.07 0.06 -0.04 2.15 1.96 3imoB1 MET 1 HB3 -0.12 -0.01 0.05 -0.04 2.03 1.90 3imoB1 MET 1 HG2 -0.44 0.06 -0.13 -0.04 2.63 2.08 3imoB1 MET 1 HG3 -1.22 -0.03 -0.19 -0.04 2.56 1.08 3imoB1 MET 1 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.95 3imoB1 ALA 2 H -0.02 0.22 0.14 -0.55 8.40 8.19 3imoB1 ALA 2 HA 0.02 0.28 1.01 -0.75 4.34 4.90 3imoB1 ALA 2 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 3imoB1 LEU 3 H 0.01 0.75 0.29 -0.55 8.37 8.88 3imoB1 LEU 3 HA -0.00 0.12 0.89 -0.75 4.35 4.61 3imoB1 LEU 3 HB2 -0.00 0.01 0.03 -0.04 1.64 1.64 3imoB1 LEU 3 HB3 -0.03 0.02 0.22 -0.04 1.64 1.80 3imoB1 LEU 3 HG -0.04 -0.01 -0.48 -0.04 1.64 1.08 3imoB1 LEU 3 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3imoB1 LEU 3 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 3imoB1 THR 4 H -0.00 0.19 0.12 -0.55 8.28 8.04 3imoB1 THR 4 HA -0.00 0.28 0.96 -0.75 4.39 4.87 3imoB1 THR 4 HB -0.00 -0.06 0.16 -0.04 4.32 4.38 3imoB1 THR 4 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 3imoB1 VAL 5 H -0.02 0.79 0.16 -0.55 8.24 8.63 3imoB1 VAL 5 HA -0.01 -0.02 0.66 -0.75 4.13 4.00 3imoB1 VAL 5 HB -0.04 0.06 0.16 -0.04 2.12 2.26 3imoB1 VAL 5 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.74 3imoB1 VAL 5 HG23 -0.13 0.02 -0.19 -0.04 0.95 0.61 3imoB1 LYS 6 H 0.00 0.08 0.22 -0.55 8.42 8.17 3imoB1 LYS 6 HA 0.01 0.23 0.72 -0.75 4.32 4.52 3imoB1 LYS 6 HB2 0.01 -0.07 0.10 -0.04 1.87 1.86 3imoB1 LYS 6 HB3 0.01 0.02 0.05 -0.04 1.79 1.82 3imoB1 LYS 6 HG2 0.00 0.04 -0.12 -0.04 1.46 1.34 3imoB1 LYS 6 HG3 0.00 0.09 -0.15 -0.04 1.46 1.36 3imoB1 LYS 6 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 3imoB1 LYS 6 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 3imoB1 LYS 6 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3imoB1 LYS 6 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3imoB1 ASP 7 H 0.01 -0.02 0.17 -0.55 8.40 8.02 3imoB1 ASP 7 HA 0.01 0.36 0.97 -0.75 4.63 5.22 3imoB1 ASP 7 HB2 0.01 -0.04 0.16 -0.04 2.71 2.79 3imoB1 ASP 7 HB3 0.01 0.14 -0.05 -0.04 2.70 2.75 3imoB1 VAL 8 H 0.01 0.23 0.18 -0.55 8.24 8.12 3imoB1 VAL 8 HA 0.01 0.15 0.34 -0.75 4.13 3.88 3imoB1 VAL 8 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 3imoB1 VAL 8 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 3imoB1 VAL 8 HG23 0.01 0.04 0.05 -0.04 0.95 1.00 3imoB1 ASN 9 H 0.01 0.09 -0.08 -0.55 8.53 8.00 3imoB1 ASN 9 HA 0.01 0.12 0.48 -0.75 4.76 4.61 3imoB1 ASN 9 HB2 0.01 0.06 0.10 -0.04 2.88 3.00 3imoB1 ASN 9 HB3 0.01 -0.06 0.09 -0.04 2.79 2.80 3imoB1 ASN 9 HD21 0.01 0.05 -0.07 -0.04 7.03 6.98 3imoB1 ASN 9 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 3imoB1 ILE 10 H 0.02 0.06 -0.21 -0.55 8.25 7.57 3imoB1 ILE 10 HA 0.03 0.10 0.43 -0.75 4.18 3.99 3imoB1 ILE 10 HB 0.01 -0.04 0.15 -0.04 1.89 1.97 3imoB1 ILE 10 HG12 0.01 -0.10 0.07 -0.04 1.49 1.43 3imoB1 ILE 10 HG13 0.01 0.08 0.09 -0.04 1.21 1.35 3imoB1 ILE 10 HG23 0.02 0.04 -0.07 -0.04 0.93 0.88 3imoB1 ILE 10 HD13 0.02 0.02 -0.04 -0.04 0.88 0.83 3imoB1 LEU 11 H 0.03 0.37 -0.21 -0.55 8.37 8.02 3imoB1 LEU 11 HA 0.08 0.04 0.36 -0.75 4.35 4.08 3imoB1 LEU 11 HB2 0.02 0.06 0.02 -0.04 1.64 1.70 3imoB1 LEU 11 HB3 0.02 0.04 0.16 -0.04 1.64 1.82 3imoB1 LEU 11 HG 0.04 -0.02 -0.24 -0.04 1.64 1.37 3imoB1 LEU 11 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 3imoB1 LEU 11 HD23 0.01 0.01 -0.06 -0.04 0.89 0.82 3imoB1 SER 12 H 0.03 0.67 -0.06 -0.55 8.46 8.54 3imoB1 SER 12 HA 0.01 0.02 0.42 -0.75 4.49 4.19 3imoB1 SER 12 HB2 0.01 0.07 0.16 -0.04 3.95 4.14 3imoB1 SER 12 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.85 3imoB1 GLN 13 H 0.03 0.48 -0.16 -0.55 8.47 8.28 3imoB1 GLN 13 HA 0.00 0.01 0.48 -0.75 4.36 4.10 3imoB1 GLN 13 HB2 0.05 0.13 0.14 -0.04 2.15 2.43 3imoB1 GLN 13 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 3imoB1 GLN 13 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 3imoB1 GLN 13 HG3 0.02 0.28 0.13 -0.04 2.39 2.78 3imoB1 GLN 13 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3imoB1 GLN 13 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 3imoB1 TYR 14 H 0.14 0.49 -0.26 -0.55 8.29 8.12 3imoB1 TYR 14 HA -0.01 0.02 0.40 -0.75 4.56 4.22 3imoB1 TYR 14 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 3imoB1 TYR 14 HB3 -0.01 0.12 0.17 -0.04 2.98 3.22 3imoB1 TYR 14 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.06 3imoB1 TYR 14 HE2 -0.00 0.01 -0.09 -0.04 6.85 6.73 3imoB1 ILE 15 H 0.04 0.64 -0.02 -0.55 8.25 8.35 3imoB1 ILE 15 HA -0.27 0.01 0.38 -0.75 4.18 3.55 3imoB1 ILE 15 HB -0.03 0.08 0.17 -0.04 1.89 2.07 3imoB1 ILE 15 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.41 3imoB1 ILE 15 HG13 0.10 0.07 0.05 -0.04 1.21 1.38 3imoB1 ILE 15 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 3imoB1 ILE 15 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 3imoB1 SER 16 H -0.07 0.63 -0.21 -0.55 8.46 8.27 3imoB1 SER 16 HA -0.09 -0.01 0.41 -0.75 4.49 4.05 3imoB1 SER 16 HB2 -0.04 0.12 0.18 -0.04 3.95 4.16 3imoB1 SER 16 HB3 -0.05 -0.05 -0.01 -0.04 3.93 3.77 3imoB1 GLY 17 H -0.11 0.57 -0.16 -0.55 8.43 8.19 3imoB1 GLY 17 HA2 -0.08 -0.01 0.45 -0.51 4.01 3.86 3imoB1 GLY 17 HA3 -0.10 0.10 0.31 -0.51 4.01 3.81 3imoB1 VAL 18 H -0.33 0.56 -0.18 -0.55 8.24 7.74 3imoB1 VAL 18 HA -0.20 0.01 0.44 -0.75 4.13 3.63 3imoB1 VAL 18 HB -0.33 0.17 0.17 -0.04 2.12 2.09 3imoB1 VAL 18 HG13 -0.15 -0.02 -0.19 -0.04 0.97 0.56 3imoB1 VAL 18 HG23 -0.58 0.02 -0.01 -0.04 0.95 0.34 3imoB1 MET 19 H -0.17 0.56 -0.16 -0.55 8.47 8.16 3imoB1 MET 19 HA -0.13 -0.00 0.38 -0.75 4.52 4.01 3imoB1 MET 19 HB2 -0.12 0.12 0.17 -0.04 2.15 2.28 3imoB1 MET 19 HB3 -0.11 -0.06 0.04 -0.04 2.03 1.86 3imoB1 MET 19 HG2 -0.12 0.21 0.05 -0.04 2.63 2.73 3imoB1 MET 19 HG3 -0.09 -0.04 -0.01 -0.04 2.56 2.37 3imoB1 MET 19 HE3 -0.07 0.00 0.01 -0.04 2.10 2.00 3imoB1 ALA 20 H -0.16 0.54 -0.18 -0.55 8.40 8.06 3imoB1 ALA 20 HA -0.33 0.02 0.47 -0.75 4.34 3.74 3imoB1 ALA 20 HB3 -0.18 0.03 0.10 -0.04 1.41 1.31 3imoB1 ARG 21 H -0.16 0.54 -0.16 -0.55 8.46 8.13 3imoB1 ARG 21 HA -0.06 0.04 0.50 -0.75 4.34 4.07 3imoB1 ARG 21 HB2 -0.09 0.13 0.16 -0.04 1.90 2.06 3imoB1 ARG 21 HB3 -0.00 -0.06 -0.01 -0.04 1.80 1.69 3imoB1 ARG 21 HG2 0.08 -0.05 0.03 -0.04 1.67 1.69 3imoB1 ARG 21 HG3 -0.03 0.18 0.07 -0.04 1.67 1.84 3imoB1 ARG 21 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 3imoB1 ARG 21 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 3imoB1 ALA 22 H -0.16 0.51 -0.25 -0.55 8.40 7.95 3imoB1 ALA 22 HA -0.16 -0.04 0.34 -0.75 4.34 3.72 3imoB1 ALA 22 HB3 -0.14 0.03 0.01 -0.04 1.41 1.28 3imoB1 ASP 23 H -0.20 0.54 -0.19 -0.55 8.40 8.00 3imoB1 ASP 23 HA -0.08 -0.02 0.41 -0.75 4.63 4.19 3imoB1 ASP 23 HB2 -0.15 0.05 0.14 -0.04 2.71 2.71 3imoB1 ASP 23 HB3 -0.36 0.10 0.17 -0.04 2.70 2.57 3imoB1 HIS 24 H -0.31 0.40 -0.27 -0.55 8.41 7.68 3imoB1 HIS 24 HA -0.20 0.06 0.41 -0.75 4.63 4.15 3imoB1 HIS 24 HB2 -0.70 0.05 0.15 -0.04 3.26 2.73 3imoB1 HIS 24 HB3 -0.80 -0.05 0.02 -0.04 3.20 2.33 3imoB1 HIS 24 HD2 -0.12 -0.02 -0.14 -0.04 6.97 6.64 3imoB1 HIS 24 HE1 -0.06 -0.05 -0.01 -0.04 7.75 7.59 3imoB1 HIS 25 H -0.09 0.45 -0.05 -0.55 8.41 8.17 3imoB1 HIS 25 HA 0.04 0.19 0.92 -0.75 4.63 5.02 3imoB1 HIS 25 HB2 -0.02 0.08 0.02 -0.04 3.26 3.30 3imoB1 HIS 25 HB3 0.03 -0.05 0.08 -0.04 3.20 3.21 3imoB1 HIS 25 HD2 0.03 -0.01 0.03 -0.04 6.97 6.97 3imoB1 HIS 25 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 3imoB1 ALA 26 H -0.04 0.32 0.03 -0.55 8.40 8.16 3imoB1 ALA 26 HA 0.02 0.17 0.91 -0.75 4.34 4.68 3imoB1 ALA 26 HB3 -0.50 -0.01 -0.04 -0.04 1.41 0.83 3imoB1 GLY 27 H 0.02 0.23 -0.03 -0.55 8.43 8.10 3imoB1 GLY 27 HA2 -0.03 0.13 0.28 -0.51 4.01 3.89 3imoB1 GLY 27 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 3imoB1 ASN 28 H 0.06 0.14 -0.39 -0.55 8.53 7.79 3imoB1 ASN 28 HA 0.04 0.08 0.37 -0.75 4.76 4.50 3imoB1 ASN 28 HB2 0.08 0.01 0.11 -0.04 2.88 3.05 3imoB1 ASN 28 HB3 0.14 0.14 0.08 -0.04 2.79 3.11 3imoB1 ASN 28 HD21 0.07 -0.08 0.09 -0.04 7.03 7.06 3imoB1 ASN 28 HD22 0.10 0.25 0.16 -0.04 7.74 8.21 3imoB1 VAL 29 H 0.00 0.43 -0.35 -0.55 8.24 7.78 3imoB1 VAL 29 HA 0.06 0.01 0.97 -0.75 4.13 4.42 3imoB1 VAL 29 HB 0.10 -0.06 0.05 -0.04 2.12 2.17 3imoB1 VAL 29 HG13 0.25 -0.02 -0.18 -0.04 0.97 0.99 3imoB1 VAL 29 HG23 -0.09 0.05 -0.15 -0.04 0.95 0.72 3imoB1 GLU 30 H -0.02 0.35 -0.09 -0.55 8.60 8.29 3imoB1 GLU 30 HA -0.07 0.08 0.32 -0.75 4.29 3.87 3imoB1 GLU 30 HB2 -0.05 0.11 0.04 -0.04 2.09 2.15 3imoB1 GLU 30 HB3 -0.04 -0.00 0.05 -0.04 1.99 1.96 3imoB1 GLU 30 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.17 3imoB1 GLU 30 HG3 -0.09 0.02 -0.01 -0.04 2.34 2.22 3imoB1 GLU 31 H -0.01 0.12 -0.19 -0.55 8.60 7.98 3imoB1 GLU 31 HA -0.03 0.12 0.39 -0.75 4.29 4.01 3imoB1 GLU 31 HB2 0.00 -0.05 0.11 -0.04 2.09 2.12 3imoB1 GLU 31 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 3imoB1 GLU 31 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 3imoB1 GLU 31 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3imoB1 ILE 32 H 0.01 0.07 -0.24 -0.55 8.25 7.54 3imoB1 ILE 32 HA -0.03 0.06 0.22 -0.75 4.18 3.68 3imoB1 ILE 32 HB 0.05 0.04 -0.29 -0.04 1.89 1.65 3imoB1 ILE 32 HG12 0.14 -0.00 -0.01 -0.04 1.49 1.58 3imoB1 ILE 32 HG13 -0.06 -0.07 -0.01 -0.04 1.21 1.03 3imoB1 ILE 32 HG23 0.08 -0.00 -0.27 -0.04 0.93 0.69 3imoB1 ILE 32 HD13 0.03 0.03 -0.02 -0.04 0.88 0.87 3imoB1 ALA 33 H -0.04 0.40 -0.57 -0.55 8.40 7.65 3imoB1 ALA 33 HA -0.07 0.01 0.29 -0.75 4.34 3.82 3imoB1 ALA 33 HB3 -0.07 0.07 -0.00 -0.04 1.41 1.37 3imoB1 LEU 34 H -0.07 0.45 -0.19 -0.55 8.37 8.01 3imoB1 LEU 34 HA -0.09 0.06 0.48 -0.75 4.35 4.04 3imoB1 LEU 34 HB2 -0.07 0.09 0.11 -0.04 1.64 1.74 3imoB1 LEU 34 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.51 3imoB1 LEU 34 HG -0.07 0.13 0.11 -0.04 1.64 1.77 3imoB1 LEU 34 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 3imoB1 LEU 34 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 3imoB1 ALA 35 H -0.09 0.26 -0.18 -0.55 8.40 7.84 3imoB1 ALA 35 HA -0.12 0.05 0.48 -0.75 4.34 3.99 3imoB1 ALA 35 HB3 -0.10 0.03 0.06 -0.04 1.41 1.35 3imoB1 LEU 36 H -0.18 0.55 -0.18 -0.55 8.37 8.01 3imoB1 LEU 36 HA -0.46 0.03 0.41 -0.75 4.35 3.57 3imoB1 LEU 36 HB2 -0.20 0.08 0.09 -0.04 1.64 1.58 3imoB1 LEU 36 HB3 -0.32 -0.01 -0.11 -0.04 1.64 1.16 3imoB1 LEU 36 HG -0.40 0.01 -0.06 -0.04 1.64 1.15 3imoB1 LEU 36 HD13 -0.12 -0.02 -0.15 -0.04 0.93 0.60 3imoB1 LEU 36 HD23 -0.68 -0.00 -0.08 -0.04 0.89 0.09 3imoB1 ALA 37 H -0.16 0.52 -0.22 -0.55 8.40 7.99 3imoB1 ALA 37 HA -0.13 0.01 0.40 -0.75 4.34 3.86 3imoB1 ALA 37 HB3 -0.08 0.05 0.10 -0.04 1.41 1.45 3imoB1 GLY 38 H -0.14 0.39 -0.24 -0.55 8.43 7.90 3imoB1 GLY 38 HA2 -0.07 0.01 0.32 -0.51 4.01 3.77 3imoB1 GLY 38 HA3 -0.11 0.04 0.29 -0.51 4.01 3.71 3imoB1 ALA 39 H -0.27 0.51 -0.19 -0.55 8.40 7.90 3imoB1 ALA 39 HA 0.14 0.02 0.34 -0.75 4.34 4.09 3imoB1 ALA 39 HB3 -0.93 0.00 0.04 -0.04 1.41 0.48 3imoB1 ILE 40 H -0.33 0.65 -0.15 -0.55 8.25 7.87 3imoB1 ILE 40 HA 0.07 0.03 0.45 -0.75 4.18 3.98 3imoB1 ILE 40 HB -0.18 0.09 0.11 -0.04 1.89 1.87 3imoB1 ILE 40 HG12 -0.18 -0.03 -0.06 -0.04 1.49 1.18 3imoB1 ILE 40 HG13 -0.39 0.04 -0.00 -0.04 1.21 0.81 3imoB1 ILE 40 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3imoB1 ILE 40 HD13 -0.89 -0.03 -0.14 -0.04 0.88 -0.22 3imoB1 LEU 41 H -0.04 0.50 -0.14 -0.55 8.37 8.15 3imoB1 LEU 41 HA 0.04 0.01 0.39 -0.75 4.35 4.04 3imoB1 LEU 41 HB2 0.01 0.09 0.13 -0.04 1.64 1.84 3imoB1 LEU 41 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 3imoB1 LEU 41 HG -0.02 0.11 0.09 -0.04 1.64 1.78 3imoB1 LEU 41 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.74 3imoB1 LEU 41 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3imoB1 TRP 42 H 0.20 0.42 -0.31 -0.55 7.97 7.72 3imoB1 TRP 42 HA -0.02 -0.04 0.40 -0.75 4.62 4.21 3imoB1 TRP 42 HB2 -0.07 -0.03 0.09 -0.04 3.23 3.18 3imoB1 TRP 42 HB3 -0.07 0.18 0.19 -0.04 3.23 3.49 3imoB1 TRP 42 HD1 -0.00 0.00 0.06 -0.04 7.22 7.24 3imoB1 TRP 42 HE1 0.01 -0.04 -0.03 -0.04 10.20 10.10 3imoB1 TRP 42 HE3 -0.08 -0.02 -0.01 -0.04 7.59 7.44 3imoB1 TRP 42 HZ2 0.02 -0.02 -0.03 -0.04 7.44 7.37 3imoB1 TRP 42 HZ3 0.05 -0.03 -0.01 -0.04 7.13 7.09 3imoB1 TRP 42 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.14 3imoB1 ARG 43 H 0.04 0.35 -0.16 -0.55 8.46 8.14 3imoB1 ARG 43 HA -0.32 0.15 0.62 -0.75 4.34 4.03 3imoB1 ARG 43 HB2 -0.02 0.03 0.06 -0.04 1.90 1.93 3imoB1 ARG 43 HB3 -0.22 -0.09 0.09 -0.04 1.80 1.55 3imoB1 ARG 43 HG2 -0.92 -0.03 -0.09 -0.04 1.67 0.59 3imoB1 ARG 43 HG3 -0.47 0.07 -0.05 -0.04 1.67 1.18 3imoB1 ARG 43 HD2 -2.08 -0.01 -0.21 -0.04 3.22 0.87 3imoB1 ARG 43 HD3 -1.42 0.02 -0.11 -0.04 3.22 1.66 3imoB1 LYS 44 H 0.04 0.31 -0.14 -0.55 8.42 8.08 3imoB1 LYS 44 HA 0.07 -0.02 0.38 -0.75 4.32 4.00 3imoB1 LYS 44 HB2 0.07 -0.04 0.14 -0.04 1.87 2.01 3imoB1 LYS 44 HB3 0.07 0.03 0.12 -0.04 1.79 1.97 3imoB1 LYS 44 HG2 0.05 0.15 0.08 -0.04 1.46 1.70 3imoB1 LYS 44 HG3 0.05 0.12 -0.16 -0.04 1.46 1.43 3imoB1 LYS 44 HD2 0.04 -0.10 -0.04 -0.04 1.69 1.55 3imoB1 LYS 44 HD3 0.04 -0.08 0.01 -0.04 1.68 1.61 3imoB1 LYS 44 HE2 0.06 -0.01 0.04 -0.04 2.99 3.04 3imoB1 LYS 44 HE3 0.04 -0.22 0.05 -0.04 2.99 2.82 3imoB1 ASP 45 H 0.06 0.49 0.41 -0.55 8.40 8.81 3imoB1 ASP 45 HA 0.03 0.15 0.69 -0.75 4.63 4.75 3imoB1 ASP 45 HB2 0.03 -0.10 0.22 -0.04 2.71 2.82 3imoB1 ASP 45 HB3 0.03 -0.08 0.16 -0.04 2.70 2.78 3imoB1 ASP 46 H 0.02 0.07 0.15 -0.55 8.40 8.10 3imoB1 ASP 46 HA 0.03 0.20 0.35 -0.75 4.63 4.45 3imoB1 ASP 46 HB2 0.02 -0.05 0.11 -0.04 2.71 2.75 3imoB1 ASP 46 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 3imoB1 THR 47 H 0.03 -0.06 -0.42 -0.55 8.28 7.28 3imoB1 THR 47 HA 0.02 0.01 0.52 -0.75 4.39 4.19 3imoB1 THR 47 HB 0.05 -0.05 0.02 -0.04 4.32 4.30 3imoB1 THR 47 HG23 0.03 0.05 -0.14 -0.04 1.22 1.12 3imoB1 ASN 48 H 0.02 0.02 0.15 -0.55 8.53 8.18 3imoB1 ASN 48 HA 0.03 0.11 0.45 -0.75 4.76 4.59 3imoB1 ASN 48 HB2 0.01 -0.09 0.07 -0.04 2.88 2.83 3imoB1 ASN 48 HB3 0.01 0.10 -0.08 -0.04 2.79 2.77 3imoB1 ASN 48 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 3imoB1 ASN 48 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.66 3imoB1 ILE 49 H 0.03 0.16 0.25 -0.55 8.25 8.14 3imoB1 ILE 49 HA 0.08 0.23 0.74 -0.75 4.18 4.47 3imoB1 ILE 49 HB -0.01 -0.04 0.20 -0.04 1.89 2.00 3imoB1 ILE 49 HG12 0.06 0.04 0.06 -0.04 1.49 1.61 3imoB1 ILE 49 HG13 0.04 0.07 0.11 -0.04 1.21 1.39 3imoB1 ILE 49 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 3imoB1 ILE 49 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.79 3imoB1 LYS 50 H 0.14 0.57 0.42 -0.55 8.42 8.99 3imoB1 LYS 50 HA 0.02 0.25 1.05 -0.75 4.32 4.89 3imoB1 LYS 50 HB2 0.12 -0.01 0.13 -0.04 1.87 2.07 3imoB1 LYS 50 HB3 0.08 -0.02 -0.05 -0.04 1.79 1.75 3imoB1 LYS 50 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.35 3imoB1 LYS 50 HG3 0.03 0.13 -0.28 -0.04 1.46 1.30 3imoB1 LYS 50 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 3imoB1 LYS 50 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 3imoB1 LYS 50 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 3imoB1 LYS 50 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 3imoB1 VAL 51 H -0.00 0.66 0.33 -0.55 8.24 8.68 3imoB1 VAL 51 HA 0.08 0.30 1.16 -0.75 4.13 4.91 3imoB1 VAL 51 HB -0.10 -0.08 0.17 -0.04 2.12 2.07 3imoB1 VAL 51 HG13 0.05 0.00 -0.19 -0.04 0.97 0.78 3imoB1 VAL 51 HG23 -0.50 -0.01 -0.15 -0.04 0.95 0.25 3imoB1 MET 52 H 0.22 0.66 0.34 -0.55 8.47 9.14 3imoB1 MET 52 HA 0.09 0.25 1.01 -0.75 4.52 5.12 3imoB1 MET 52 HB2 0.28 -0.03 0.15 -0.04 2.15 2.51 3imoB1 MET 52 HB3 0.15 0.10 0.07 -0.04 2.03 2.30 3imoB1 MET 52 HG2 0.40 0.00 -0.03 -0.04 2.63 2.96 3imoB1 MET 52 HG3 0.16 0.00 -0.03 -0.04 2.56 2.66 3imoB1 MET 52 HE3 0.03 0.05 -0.12 -0.04 2.10 2.02 3imoB1 ALA 53 H 0.05 0.57 0.28 -0.55 8.40 8.74 3imoB1 ALA 53 HA 0.08 0.26 0.69 -0.75 4.34 4.62 3imoB1 ALA 53 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.35 3imoB1 LYS 59 HA 0.09 -0.01 0.18 -0.75 4.32 3.83 3imoB1 LYS 59 HB2 0.08 -0.06 0.52 -0.04 1.87 2.37 3imoB1 LYS 59 HB3 0.09 0.02 0.23 -0.04 1.79 2.08 3imoB1 LYS 59 HG2 0.08 0.01 0.08 -0.04 1.46 1.58 3imoB1 LYS 59 HG3 0.06 -0.02 0.10 -0.04 1.46 1.55 3imoB1 LYS 59 HD2 0.06 -0.01 0.07 -0.04 1.69 1.77 3imoB1 LYS 59 HD3 0.07 0.02 0.06 -0.04 1.68 1.79 3imoB1 LYS 59 HE2 0.06 -0.01 0.03 -0.04 2.99 3.04 3imoB1 LYS 59 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 3imoB1 ASN 60 H 0.10 0.09 0.15 -0.55 8.53 8.33 3imoB1 ASN 60 HA 0.10 0.30 0.65 -0.75 4.76 5.06 3imoB1 ASN 60 HB2 0.13 -0.07 0.11 -0.04 2.88 3.02 3imoB1 ASN 60 HB3 0.15 -0.02 -0.10 -0.04 2.79 2.78 3imoB1 ASN 60 HD21 0.15 -0.02 -0.05 -0.04 7.03 7.06 3imoB1 ASN 60 HD22 0.23 -0.03 -0.05 -0.04 7.74 7.86 3imoB1 VAL 61 H 0.12 0.67 0.36 -0.55 8.24 8.83 3imoB1 VAL 61 HA 0.01 0.24 0.79 -0.75 4.13 4.41 3imoB1 VAL 61 HB 0.17 -0.05 0.13 -0.04 2.12 2.33 3imoB1 VAL 61 HG13 -0.53 -0.00 -0.18 -0.04 0.97 0.22 3imoB1 VAL 61 HG23 0.06 0.02 -0.21 -0.04 0.95 0.79 3imoB1 LEU 62 H 0.02 0.66 0.31 -0.55 8.37 8.81 3imoB1 LEU 62 HA 0.06 0.18 1.09 -0.75 4.35 4.92 3imoB1 LEU 62 HB2 0.10 -0.05 0.06 -0.04 1.64 1.71 3imoB1 LEU 62 HB3 0.15 -0.05 0.18 -0.04 1.64 1.88 3imoB1 LEU 62 HG -0.01 0.09 -0.02 -0.04 1.64 1.65 3imoB1 LEU 62 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.72 3imoB1 LEU 62 HD23 0.06 -0.01 -0.34 -0.04 0.89 0.57 3imoB1 TRP 63 H 0.28 0.80 0.49 -0.55 7.97 9.00 3imoB1 TRP 63 HA 0.15 0.40 1.17 -0.75 4.62 5.59 3imoB1 TRP 63 HB2 0.04 -0.02 0.21 -0.04 3.23 3.42 3imoB1 TRP 63 HB3 0.05 -0.03 -0.00 -0.04 3.23 3.21 3imoB1 TRP 63 HD1 0.04 0.03 -0.05 -0.04 7.22 7.19 3imoB1 TRP 63 HE1 0.04 -0.00 -0.07 -0.04 10.20 10.12 3imoB1 TRP 63 HE3 0.03 -0.01 -0.16 -0.04 7.59 7.41 3imoB1 TRP 63 HZ2 0.01 -0.02 -0.09 -0.04 7.44 7.30 3imoB1 TRP 63 HZ3 -0.04 0.17 -0.23 -0.04 7.13 6.99 3imoB1 TRP 63 HH2 -0.02 0.04 -0.12 -0.04 7.19 7.06 3imoB1 VAL 64 H 0.38 0.61 0.39 -0.55 8.24 9.07 3imoB1 VAL 64 HA 0.20 0.14 0.71 -0.75 4.13 4.43 3imoB1 VAL 64 HB 0.17 -0.01 -0.13 -0.04 2.12 2.11 3imoB1 VAL 64 HG13 0.39 0.01 -0.09 -0.04 0.97 1.23 3imoB1 VAL 64 HG23 0.14 0.04 -0.06 -0.04 0.95 1.03 3imoB1 THR 65 H 0.15 0.22 0.11 -0.55 8.28 8.21 3imoB1 THR 65 HA 0.19 0.34 1.08 -0.75 4.39 5.25 3imoB1 THR 65 HB 0.08 -0.07 0.10 -0.04 4.32 4.39 3imoB1 THR 65 HG23 0.06 -0.02 -0.28 -0.04 1.22 0.94 3imoB1 ILE 66 H 0.27 0.74 0.23 -0.55 8.25 8.95 3imoB1 ILE 66 HA 0.08 0.15 0.91 -0.75 4.18 4.57 3imoB1 ILE 66 HB 0.22 0.01 0.06 -0.04 1.89 2.14 3imoB1 ILE 66 HG12 0.07 0.11 -0.42 -0.04 1.49 1.21 3imoB1 ILE 66 HG13 0.18 -0.13 -0.62 -0.04 1.21 0.60 3imoB1 ILE 66 HG23 -0.04 0.08 -0.13 -0.04 0.93 0.79 3imoB1 ILE 66 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 3imoB1 ASN 67 H 0.04 0.19 0.12 -0.55 8.53 8.33 3imoB1 ASN 67 HA 0.02 -0.00 0.36 -0.75 4.76 4.38 3imoB1 ASN 67 HB2 -0.01 -0.01 -0.06 -0.04 2.88 2.76 3imoB1 ASN 67 HB3 0.05 0.27 -0.07 -0.04 2.79 3.00 3imoB1 ASN 67 HD21 0.00 -0.10 0.04 -0.04 7.03 6.94 3imoB1 ASN 67 HD22 0.01 0.52 0.04 -0.04 7.74 8.26 3imoB1 GLY 68 H 0.04 -0.01 -0.24 -0.55 8.43 7.67 3imoB1 GLY 68 HA2 0.02 -0.06 0.24 -0.51 4.01 3.70 3imoB1 GLY 68 HA3 0.01 0.11 0.32 -0.51 4.01 3.94 3imoB1 GLU 69 H 0.07 0.47 -0.46 -0.55 8.60 8.14 3imoB1 GLU 69 HA -0.07 0.13 0.97 -0.75 4.29 4.56 3imoB1 GLU 69 HB2 -0.00 0.09 0.03 -0.04 2.09 2.17 3imoB1 GLU 69 HB3 -0.35 -0.04 0.03 -0.04 1.99 1.58 3imoB1 GLU 69 HG2 0.02 0.10 -0.23 -0.04 2.34 2.19 3imoB1 GLU 69 HG3 0.05 0.05 -0.02 -0.04 2.34 2.38 3imoB1 ARG 70 H -0.12 0.11 0.19 -0.55 8.46 8.08 3imoB1 ARG 70 HA 0.11 0.18 0.91 -0.75 4.34 4.79 3imoB1 ARG 70 HB2 0.09 -0.06 0.14 -0.04 1.90 2.04 3imoB1 ARG 70 HB3 0.32 0.08 0.00 -0.04 1.80 2.16 3imoB1 ARG 70 HG2 0.06 0.00 -0.12 -0.04 1.67 1.57 3imoB1 ARG 70 HG3 0.00 -0.04 -0.08 -0.04 1.67 1.51 3imoB1 ARG 70 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.05 3imoB1 ARG 70 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 3imoB1 TYR 71 H 0.31 0.67 0.44 -0.55 8.29 9.16 3imoB1 TYR 71 HA -0.07 0.38 1.11 -0.75 4.56 5.23 3imoB1 TYR 71 HB2 0.15 -0.03 0.07 -0.04 3.06 3.21 3imoB1 TYR 71 HB3 -0.33 -0.03 -0.04 -0.04 2.98 2.54 3imoB1 TYR 71 HD2 -0.03 -0.00 -0.18 -0.04 7.15 6.90 3imoB1 TYR 71 HE2 -0.02 0.07 -0.07 -0.04 6.85 6.78 3imoB1 ALA 72 H -0.33 0.67 0.37 -0.55 8.40 8.56 3imoB1 ALA 72 HA -0.84 0.33 1.04 -0.75 4.34 4.12 3imoB1 ALA 72 HB3 -1.30 -0.02 0.00 -0.04 1.41 0.06 3imoB1 PHE 73 H -0.04 0.71 0.39 -0.55 8.34 8.86 3imoB1 PHE 73 HA -0.00 0.43 1.17 -0.75 4.62 5.46 3imoB1 PHE 73 HB2 0.01 -0.05 0.15 -0.04 3.15 3.21 3imoB1 PHE 73 HB3 0.06 -0.04 -0.01 -0.04 3.06 3.03 3imoB1 PHE 73 HD2 0.09 0.07 -0.14 -0.04 7.28 7.25 3imoB1 PHE 73 HE2 0.19 -0.00 -0.14 -0.04 7.38 7.38 3imoB1 PHE 73 HZ 0.14 0.02 -0.13 -0.04 7.32 7.30 3imoB1 SER 74 H 0.13 0.53 0.38 -0.55 8.46 8.95 3imoB1 SER 74 HA 0.14 0.14 0.68 -0.75 4.49 4.70 3imoB1 SER 74 HB2 0.07 0.05 0.10 -0.04 3.95 4.13 3imoB1 SER 74 HB3 0.01 0.10 -0.09 -0.04 3.93 3.90 3imoB1 TYR 75 H 0.22 0.27 0.19 -0.55 8.29 8.42 3imoB1 TYR 75 HA 0.08 0.19 1.05 -0.75 4.56 5.13 3imoB1 TYR 75 HB2 0.08 -0.01 -0.01 -0.04 3.06 3.07 3imoB1 TYR 75 HB3 0.08 0.02 0.11 -0.04 2.98 3.15 3imoB1 TYR 75 HD2 0.09 -0.01 -0.25 -0.04 7.15 6.94 3imoB1 TYR 75 HE2 0.09 0.04 -0.26 -0.04 6.85 6.68 3imoB1 ASN 76 H -0.30 0.79 0.32 -0.55 8.53 8.80 3imoB1 ASN 76 HA -0.21 0.15 0.87 -0.75 4.76 4.82 3imoB1 ASN 76 HB2 -0.14 0.10 0.10 -0.04 2.88 2.90 3imoB1 ASN 76 HB3 -0.23 -0.10 0.25 -0.04 2.79 2.67 3imoB1 ASN 76 HD21 -0.12 0.04 0.02 -0.04 7.03 6.93 3imoB1 ASN 76 HD22 -0.10 0.08 0.01 -0.04 7.74 7.69 3imoB1 HIS 77 H -0.24 0.27 0.14 -0.55 8.41 8.04 3imoB1 HIS 77 HA -0.33 0.13 0.39 -0.75 4.63 4.06 3imoB1 HIS 77 HB2 0.12 0.07 0.13 -0.04 3.26 3.54 3imoB1 HIS 77 HB3 0.14 0.05 0.05 -0.04 3.20 3.40 3imoB1 HIS 77 HD2 0.01 0.02 -0.13 -0.04 6.97 6.83 3imoB1 HIS 77 HE1 0.01 0.03 0.03 -0.04 7.75 7.78 3imoB1 SER 78 H -0.41 -0.02 -0.21 -0.55 8.46 7.27 3imoB1 SER 78 HA -0.07 0.24 0.80 -0.75 4.49 4.70 3imoB1 SER 78 HB2 -0.25 0.02 0.05 -0.04 3.95 3.73 3imoB1 SER 78 HB3 -0.19 -0.07 0.06 -0.04 3.93 3.69 3imoB1 SER 79 H -0.17 -0.00 -0.05 -0.55 8.46 7.69 3imoB1 SER 79 HA -0.05 0.18 0.63 -0.75 4.49 4.49 3imoB1 SER 79 HB2 -0.06 0.04 0.04 -0.04 3.95 3.93 3imoB1 SER 79 HB3 -0.08 0.00 0.05 -0.04 3.93 3.86 3imoB1 GLU 80 H -0.18 0.13 -0.35 -0.55 8.60 7.66 3imoB1 GLU 80 HA -0.07 0.07 0.26 -0.75 4.29 3.80 3imoB1 GLU 80 HB2 0.06 0.18 0.04 -0.04 2.09 2.33 3imoB1 GLU 80 HB3 0.17 -0.15 0.18 -0.04 1.99 2.14 3imoB1 GLU 80 HG2 0.15 0.06 -0.04 -0.04 2.34 2.48 3imoB1 GLU 80 HG3 0.04 0.10 -0.41 -0.04 2.34 2.03 3imoB1 LYS 81 H -0.19 0.13 -0.03 -0.55 8.42 7.77 3imoB1 LYS 81 HA 0.14 0.26 0.94 -0.75 4.32 4.90 3imoB1 LYS 81 HB2 -0.03 -0.10 -0.09 -0.04 1.87 1.60 3imoB1 LYS 81 HB3 0.04 -0.00 -0.06 -0.04 1.79 1.72 3imoB1 LYS 81 HG2 0.06 0.03 -0.19 -0.04 1.46 1.32 3imoB1 LYS 81 HG3 0.01 0.20 -0.45 -0.04 1.46 1.18 3imoB1 LYS 81 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.48 3imoB1 LYS 81 HD3 -0.01 -0.07 -0.19 -0.04 1.68 1.37 3imoB1 LYS 81 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 3imoB1 LYS 81 HE3 0.02 -0.06 -0.16 -0.04 2.99 2.75 3imoB1 ILE 82 H 0.23 0.59 0.32 -0.55 8.25 8.85 3imoB1 ILE 82 HA 0.25 0.22 1.04 -0.75 4.18 4.93 3imoB1 ILE 82 HB 0.34 -0.06 0.16 -0.04 1.89 2.28 3imoB1 ILE 82 HG12 0.26 0.03 -0.08 -0.04 1.49 1.66 3imoB1 ILE 82 HG13 0.30 -0.06 -0.07 -0.04 1.21 1.34 3imoB1 ILE 82 HG23 0.35 0.02 -0.17 -0.04 0.93 1.08 3imoB1 ILE 82 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 3imoB1 GLU 83 H 0.12 0.64 0.37 -0.55 8.60 9.18 3imoB1 GLU 83 HA 0.04 0.18 0.96 -0.75 4.29 4.71 3imoB1 GLU 83 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 3imoB1 GLU 83 HB3 -0.04 0.04 -0.05 -0.04 1.99 1.90 3imoB1 GLU 83 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.21 3imoB1 GLU 83 HG3 -0.03 -0.05 -0.12 -0.04 2.34 2.10 3imoB1 MET 84 H -0.01 0.60 0.37 -0.55 8.47 8.88 3imoB1 MET 84 HA -0.47 0.30 0.97 -0.75 4.52 4.57 3imoB1 MET 84 HB2 0.19 -0.02 -0.07 -0.04 2.15 2.21 3imoB1 MET 84 HB3 0.10 -0.05 0.19 -0.04 2.03 2.23 3imoB1 MET 84 HG2 -0.07 -0.03 -0.27 -0.04 2.63 2.23 3imoB1 MET 84 HG3 -0.76 0.04 -0.10 -0.04 2.56 1.70 3imoB1 MET 84 HE3 -0.74 0.02 -0.14 -0.04 2.10 1.20 3imoB1 ARG 85 H -0.30 0.66 0.33 -0.55 8.46 8.60 3imoB1 ARG 85 HA -0.08 0.14 1.07 -0.75 4.34 4.71 3imoB1 ARG 85 HB2 -0.18 -0.03 0.09 -0.04 1.90 1.74 3imoB1 ARG 85 HB3 -0.08 0.20 0.06 -0.04 1.80 1.94 3imoB1 ARG 85 HG2 -0.08 0.00 -0.47 -0.04 1.67 1.08 3imoB1 ARG 85 HG3 -0.11 -0.15 -0.40 -0.04 1.67 0.97 3imoB1 ARG 85 HD2 -0.10 -0.01 -0.12 -0.04 3.22 2.95 3imoB1 ARG 85 HD3 -0.05 0.10 -0.08 -0.04 3.22 3.15 3imoB1 LYS 86 H -0.05 0.38 0.06 -0.55 8.42 8.25 3imoB1 LYS 86 HA -0.29 0.29 0.93 -0.75 4.32 4.49 3imoB1 LYS 86 HB2 0.04 -0.05 -0.06 -0.04 1.87 1.76 3imoB1 LYS 86 HB3 -0.05 0.01 0.06 -0.04 1.79 1.77 3imoB1 LYS 86 HG2 -0.19 -0.02 -0.16 -0.04 1.46 1.05 3imoB1 LYS 86 HG3 -0.63 0.02 -0.01 -0.04 1.46 0.80 3imoB1 LYS 86 HD2 0.09 0.00 -0.05 -0.04 1.69 1.69 3imoB1 LYS 86 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 3imoB1 LYS 86 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.81 3imoB1 LYS 86 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 3imoB1 GLY 87 H -0.16 0.44 0.23 -0.55 8.43 8.39 3imoB1 GLY 87 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.72 3imoB1 GLY 87 HA3 -0.01 0.22 0.73 -0.51 4.01 4.44 3imoB1 ASN 92 HA -0.04 -0.10 0.22 -0.75 4.76 4.09 3imoB1 ASN 92 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.86 3imoB1 ASN 92 HB3 -0.04 0.03 -0.07 -0.04 2.79 2.67 3imoB1 ASN 92 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.94 3imoB1 ASN 92 HD22 -0.04 0.00 -0.00 -0.04 7.74 7.66 3imoB1 THR 93 H -0.06 0.04 0.09 -0.55 8.28 7.80 3imoB1 THR 93 HA -0.08 0.16 0.52 -0.75 4.39 4.23 3imoB1 THR 93 HB -0.08 0.03 0.03 -0.04 4.32 4.25 3imoB1 THR 93 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 3imoB1 ILE 94 H -0.11 0.54 0.47 -0.55 8.25 8.60 3imoB1 ILE 94 HA -0.23 0.16 0.89 -0.75 4.18 4.24 3imoB1 ILE 94 HB -0.35 -0.02 0.07 -0.04 1.89 1.55 3imoB1 ILE 94 HG12 -0.01 0.06 0.06 -0.04 1.49 1.56 3imoB1 ILE 94 HG13 -0.01 -0.02 -0.04 -0.04 1.21 1.10 3imoB1 ILE 94 HG23 -0.06 0.02 -0.03 -0.04 0.93 0.82 3imoB1 ILE 94 HD13 0.19 -0.01 -0.12 -0.04 0.88 0.91 3imoB1 HIS 95 H -0.11 0.30 0.27 -0.55 8.41 8.32 3imoB1 HIS 95 HA -0.21 0.13 0.59 -0.75 4.63 4.38 3imoB1 HIS 95 HB2 -0.20 -0.05 -0.03 -0.04 3.26 2.94 3imoB1 HIS 95 HB3 -0.69 0.02 -0.02 -0.04 3.20 2.47 3imoB1 HIS 95 HD2 -0.08 -0.03 -0.21 -0.04 6.97 6.60 3imoB1 HIS 95 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.63 3imoB1 GLU 96 H -0.24 0.23 0.16 -0.55 8.60 8.20 3imoB1 GLU 96 HA -0.11 0.32 1.00 -0.75 4.29 4.74 3imoB1 GLU 96 HB2 -0.09 -0.02 0.03 -0.04 2.09 1.97 3imoB1 GLU 96 HB3 -0.04 -0.01 -0.05 -0.04 1.99 1.85 3imoB1 GLU 96 HG2 -0.06 0.00 -0.09 -0.04 2.34 2.16 3imoB1 GLU 96 HG3 -0.09 -0.05 -0.32 -0.04 2.34 1.83 3imoB1 PHE 97 H 0.16 0.56 0.31 -0.55 8.34 8.82 3imoB1 PHE 97 HA 0.08 0.16 1.01 -0.75 4.62 5.12 3imoB1 PHE 97 HB2 0.13 -0.02 0.06 -0.04 3.15 3.27 3imoB1 PHE 97 HB3 0.09 -0.00 0.01 -0.04 3.06 3.11 3imoB1 PHE 97 HD2 0.16 0.03 -0.13 -0.04 7.28 7.30 3imoB1 PHE 97 HE2 0.18 0.01 -0.15 -0.04 7.38 7.38 3imoB1 PHE 97 HZ 0.02 0.04 -0.13 -0.04 7.32 7.21 3imoB1 ASP 98 H 0.18 0.20 0.25 -0.55 8.40 8.48 3imoB1 ASP 98 HA 0.15 0.10 0.28 -0.75 4.63 4.41 3imoB1 ASP 98 HB2 0.10 0.17 0.36 -0.04 2.71 3.30 3imoB1 ASP 98 HB3 0.12 0.21 0.25 -0.04 2.70 3.23 3imoB1 ASN 99 H 0.07 0.75 0.42 -0.55 8.53 9.22 3imoB1 ASN 99 HA 0.04 -0.06 0.37 -0.75 4.76 4.36 3imoB1 ASN 99 HB2 0.04 0.08 0.18 -0.04 2.88 3.14 3imoB1 ASN 99 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 3imoB1 ASN 99 HD21 0.01 0.03 0.02 -0.04 7.03 7.04 3imoB1 ASN 99 HD22 0.02 0.07 0.06 -0.04 7.74 7.84 3imoB1 SER 100 H 0.06 0.03 -0.35 -0.55 8.46 7.65 3imoB1 SER 100 HA 0.04 0.09 0.40 -0.75 4.49 4.27 3imoB1 SER 100 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 3imoB1 SER 100 HB3 0.05 0.00 -0.05 -0.04 3.93 3.89 3imoB1 THR 101 H 0.09 0.34 -0.25 -0.55 8.28 7.91 3imoB1 THR 101 HA 0.08 0.07 0.43 -0.75 4.39 4.22 3imoB1 THR 101 HB 0.18 0.03 0.16 -0.04 4.32 4.65 3imoB1 THR 101 HG23 0.29 0.02 -0.10 -0.04 1.22 1.39 3imoB1 PRO 102 HA 0.04 0.11 0.46 -0.51 4.44 4.54 3imoB1 PRO 102 HB2 0.04 -0.25 0.10 -0.04 2.28 2.13 3imoB1 PRO 102 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 3imoB1 PRO 102 HG2 0.04 0.02 0.14 -0.04 2.03 2.19 3imoB1 PRO 102 HG3 0.03 0.15 0.17 -0.04 2.03 2.34 3imoB1 PRO 102 HD2 0.07 0.01 0.23 -0.04 3.68 3.95 3imoB1 PRO 102 HD3 0.05 0.25 0.33 -0.04 3.65 4.24 3imoB1 LEU 103 H 0.02 0.20 0.21 -0.55 8.37 8.26 3imoB1 LEU 103 HA 0.03 0.11 0.35 -0.75 4.35 4.08 3imoB1 LEU 103 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 3imoB1 LEU 103 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 3imoB1 LEU 103 HG -0.01 0.04 0.10 -0.04 1.64 1.73 3imoB1 LEU 103 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 3imoB1 LEU 103 HD23 -0.03 0.01 0.00 -0.04 0.89 0.84 3imoB1 SER 104 H 0.03 0.07 -0.26 -0.55 8.46 7.76 3imoB1 SER 104 HA 0.03 0.10 0.41 -0.75 4.49 4.28 3imoB1 SER 104 HB2 0.03 0.07 0.00 -0.04 3.95 4.01 3imoB1 SER 104 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 3imoB1 LYS 105 H 0.06 0.15 -0.22 -0.55 8.42 7.86 3imoB1 LYS 105 HA 0.07 0.07 0.44 -0.75 4.32 4.15 3imoB1 LYS 105 HB2 0.06 -0.03 0.11 -0.04 1.87 1.96 3imoB1 LYS 105 HB3 0.09 0.16 0.11 -0.04 1.79 2.11 3imoB1 LYS 105 HG2 0.10 0.01 -0.24 -0.04 1.46 1.28 3imoB1 LYS 105 HG3 0.06 0.00 0.03 -0.04 1.46 1.51 3imoB1 LYS 105 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 3imoB1 LYS 105 HD3 0.08 -0.01 0.02 -0.04 1.68 1.73 3imoB1 LYS 105 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3imoB1 LYS 105 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 3imoB1 LEU 106 H 0.12 0.39 -0.19 -0.55 8.37 8.14 3imoB1 LEU 106 HA 0.28 0.05 0.45 -0.75 4.35 4.38 3imoB1 LEU 106 HB2 0.12 0.02 -0.01 -0.04 1.64 1.74 3imoB1 LEU 106 HB3 0.05 0.08 0.08 -0.04 1.64 1.81 3imoB1 LEU 106 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 3imoB1 LEU 106 HD13 -0.19 -0.02 -0.13 -0.04 0.93 0.54 3imoB1 LEU 106 HD23 -0.14 0.00 -0.30 -0.04 0.89 0.41 3imoB1 VAL 107 H 0.10 0.61 -0.11 -0.55 8.24 8.28 3imoB1 VAL 107 HA 0.28 0.03 0.41 -0.75 4.13 4.09 3imoB1 VAL 107 HB 0.08 0.08 0.16 -0.04 2.12 2.40 3imoB1 VAL 107 HG13 0.16 -0.00 -0.15 -0.04 0.97 0.93 3imoB1 VAL 107 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 3imoB1 GLU 108 H 0.12 0.48 -0.22 -0.55 8.60 8.44 3imoB1 GLU 108 HA 0.11 -0.01 0.32 -0.75 4.29 3.96 3imoB1 GLU 108 HB2 0.07 0.02 0.12 -0.04 2.09 2.26 3imoB1 GLU 108 HB3 0.07 0.11 0.18 -0.04 1.99 2.32 3imoB1 GLU 108 HG2 0.05 0.03 -0.17 -0.04 2.34 2.22 3imoB1 GLU 108 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 3imoB1 ILE 109 H 0.11 0.52 -0.20 -0.55 8.25 8.13 3imoB1 ILE 109 HA -0.05 0.02 0.30 -0.75 4.18 3.69 3imoB1 ILE 109 HB 0.11 0.05 0.14 -0.04 1.89 2.16 3imoB1 ILE 109 HG12 -0.24 -0.02 -0.00 -0.04 1.49 1.19 3imoB1 ILE 109 HG13 0.00 0.17 0.08 -0.04 1.21 1.42 3imoB1 ILE 109 HG23 -0.56 -0.01 -0.19 -0.04 0.93 0.13 3imoB1 ILE 109 HD13 -0.12 -0.04 -0.09 -0.04 0.88 0.59 3imoB1 PHE 110 H 0.35 0.49 -0.12 -0.55 8.34 8.51 3imoB1 PHE 110 HA -0.13 0.04 0.37 -0.75 4.62 4.14 3imoB1 PHE 110 HB2 0.15 0.08 0.12 -0.04 3.15 3.45 3imoB1 PHE 110 HB3 -0.18 0.02 -0.03 -0.04 3.06 2.83 3imoB1 PHE 110 HD2 -0.07 0.13 -0.04 -0.04 7.28 7.27 3imoB1 PHE 110 HE2 -0.12 -0.03 -0.14 -0.04 7.38 7.06 3imoB1 PHE 110 HZ 0.08 -0.03 -0.12 -0.04 7.32 7.21 3imoB1 LYS 111 H 0.19 0.74 -0.08 -0.55 8.42 8.72 3imoB1 LYS 111 HA -0.25 0.01 0.43 -0.75 4.32 3.76 3imoB1 LYS 111 HB2 0.40 0.02 0.08 -0.04 1.87 2.32 3imoB1 LYS 111 HB3 0.14 0.05 0.04 -0.04 1.79 1.98 3imoB1 LYS 111 HG2 0.10 0.01 -0.04 -0.04 1.46 1.48 3imoB1 LYS 111 HG3 0.29 -0.03 0.05 -0.04 1.46 1.73 3imoB1 LYS 111 HD2 0.13 -0.00 -0.05 -0.04 1.69 1.73 3imoB1 LYS 111 HD3 0.14 -0.04 -0.03 -0.04 1.68 1.71 3imoB1 LYS 111 HE2 0.30 -0.01 -0.02 -0.04 2.99 3.21 3imoB1 LYS 111 HE3 0.28 0.03 -0.07 -0.04 2.99 3.19 3imoB1 GLY 112 H -0.01 0.40 -0.44 -0.55 8.43 7.83 3imoB1 GLY 112 HA2 -0.01 0.02 0.45 -0.51 4.01 3.95 3imoB1 GLY 112 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 3imoB1 LEU 113 H -0.14 0.38 -0.47 -0.55 8.37 7.59 3imoB1 LEU 113 HA -0.07 0.04 0.14 -0.75 4.35 3.71 3imoB1 LEU 113 HB2 -0.22 0.18 0.07 -0.04 1.64 1.62 3imoB1 LEU 113 HB3 -0.16 -0.05 -0.01 -0.04 1.64 1.38 3imoB1 LEU 113 HG -0.39 0.21 -0.00 -0.04 1.64 1.42 3imoB1 LEU 113 HD13 -0.79 -0.03 -0.08 -0.04 0.93 -0.01 3imoB1 LEU 113 HD23 -0.27 -0.03 -0.10 -0.04 0.89 0.45