============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 -30.069 -43.145 45.739 -99.200 -91.000 HIS 13 0.900 -19.687 -42.039 41.193 -99.200 -91.000 PHE 22 1.000 -24.367 -36.801 38.020 -99.200 -91.000 TYR 26 0.840 -35.949 -45.779 42.413 -99.200 -91.000 PHE 30 1.000 -44.748 -42.830 41.687 -99.200 -91.000 HIS 31 0.900 -51.393 -47.241 39.535 -99.200 -91.000 HIS 51 0.900 -38.579 -36.327 34.537 -99.200 -91.000 PHE 56 1.000 -45.941 -50.332 33.660 -99.200 -91.000 TRP 60 1.040 -49.969 -54.468 36.890 -99.200 -91.000 TRP6 60 1.020 -49.612 -54.344 34.552 -99.200 -91.000 PHE 62 1.000 -47.407 -45.616 36.713 -99.200 -91.000 TYR 63 0.840 -39.028 -48.078 37.515 -99.200 -91.000 TYR 66 0.840 -38.352 -36.410 39.463 -99.200 -91.000 TYR 67 0.840 -30.635 -37.647 36.218 -99.200 -91.000 PHE 70 1.000 -24.646 -33.818 46.003 -99.200 -91.000 TYR 78 0.840 -26.876 -30.578 48.740 -99.200 -91.000 HIS 84 0.900 -49.134 -40.504 44.630 -99.200 -91.000 TRP 95 1.040 -27.333 -37.480 50.863 -99.200 -91.000 TRP6 95 1.020 -25.313 -36.226 50.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agbB1 ILE 1 HA 0.02 -0.06 0.17 -0.75 4.18 3.55 1agbB1 ILE 1 HB -0.00 -0.01 -0.02 -0.04 1.89 1.81 1agbB1 ILE 1 HG12 -0.14 -0.01 -0.06 -0.04 1.49 1.25 1agbB1 ILE 1 HG13 -0.06 -0.03 -0.05 -0.04 1.21 1.03 1agbB1 ILE 1 HG23 -0.04 -0.01 0.01 -0.04 0.93 0.85 1agbB1 ILE 1 HD13 -0.11 -0.00 -0.32 -0.04 0.88 0.41 1agbB1 GLN 2 H 0.06 0.16 0.10 -0.55 8.47 8.24 1agbB1 GLN 2 HA 0.18 0.28 0.80 -0.75 4.36 4.86 1agbB1 GLN 2 HB2 0.07 -0.07 0.05 -0.04 2.15 2.16 1agbB1 GLN 2 HB3 0.12 0.01 0.01 -0.04 2.02 2.12 1agbB1 GLN 2 HG2 0.07 0.12 -0.10 -0.04 2.40 2.45 1agbB1 GLN 2 HG3 0.05 -0.06 -0.38 -0.04 2.39 1.96 1agbB1 GLN 2 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.83 1agbB1 GLN 2 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1agbB1 ARG 3 H 0.28 0.55 0.32 -0.55 8.46 9.05 1agbB1 ARG 3 HA 0.12 0.12 0.98 -0.75 4.34 4.81 1agbB1 ARG 3 HB2 0.19 -0.12 0.05 -0.04 1.90 1.98 1agbB1 ARG 3 HB3 0.12 0.23 0.08 -0.04 1.80 2.19 1agbB1 ARG 3 HG2 0.07 0.03 -0.06 -0.04 1.67 1.67 1agbB1 ARG 3 HG3 0.09 -0.08 -0.35 -0.04 1.67 1.29 1agbB1 ARG 3 HD2 0.08 0.09 -0.08 -0.04 3.22 3.27 1agbB1 ARG 3 HD3 0.05 -0.04 -0.06 -0.04 3.22 3.13 1agbB1 THR 4 H 0.11 0.12 0.14 -0.55 8.28 8.11 1agbB1 THR 4 HA 0.16 0.06 0.55 -0.75 4.39 4.41 1agbB1 THR 4 HB 0.10 -0.01 0.05 -0.04 4.32 4.42 1agbB1 THR 4 HG23 0.06 0.00 -0.04 -0.04 1.22 1.21 1agbB1 PRO 5 HA 0.14 0.25 0.34 -0.51 4.44 4.65 1agbB1 PRO 5 HB2 -0.09 0.05 -0.13 -0.04 2.28 2.07 1agbB1 PRO 5 HB3 -0.26 -0.01 -0.04 -0.04 2.02 1.67 1agbB1 PRO 5 HG2 -0.07 0.01 -0.04 -0.04 2.03 1.89 1agbB1 PRO 5 HG3 -0.26 -0.01 -0.09 -0.04 2.03 1.63 1agbB1 PRO 5 HD2 0.03 0.02 0.11 -0.04 3.68 3.79 1agbB1 PRO 5 HD3 -0.41 0.14 0.13 -0.04 3.65 3.47 1agbB1 LYS 6 H 0.10 0.59 0.34 -0.55 8.42 8.89 1agbB1 LYS 6 HA 0.05 0.09 0.67 -0.75 4.32 4.38 1agbB1 LYS 6 HB2 0.08 -0.03 0.08 -0.04 1.87 1.96 1agbB1 LYS 6 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.78 1agbB1 LYS 6 HG2 0.06 -0.00 0.02 -0.04 1.46 1.49 1agbB1 LYS 6 HG3 0.07 0.12 -0.03 -0.04 1.46 1.58 1agbB1 LYS 6 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.63 1agbB1 LYS 6 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 1agbB1 LYS 6 HE2 0.07 0.10 -0.07 -0.04 2.99 3.05 1agbB1 LYS 6 HE3 0.07 -0.06 -0.22 -0.04 2.99 2.75 1agbB1 ILE 7 H 0.06 0.20 0.11 -0.55 8.25 8.07 1agbB1 ILE 7 HA 0.07 0.30 1.07 -0.75 4.18 4.87 1agbB1 ILE 7 HB 0.05 -0.02 0.04 -0.04 1.89 1.92 1agbB1 ILE 7 HG12 -0.02 0.02 -0.32 -0.04 1.49 1.13 1agbB1 ILE 7 HG13 0.01 0.03 -0.53 -0.04 1.21 0.69 1agbB1 ILE 7 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.67 1agbB1 ILE 7 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 1agbB1 GLN 8 H 0.21 0.59 0.26 -0.55 8.47 8.98 1agbB1 GLN 8 HA 0.19 0.19 1.00 -0.75 4.36 4.99 1agbB1 GLN 8 HB2 0.35 -0.03 0.08 -0.04 2.15 2.51 1agbB1 GLN 8 HB3 0.21 0.05 -0.07 -0.04 2.02 2.16 1agbB1 GLN 8 HG2 0.11 0.09 -0.08 -0.04 2.40 2.48 1agbB1 GLN 8 HG3 0.15 -0.06 -0.29 -0.04 2.39 2.15 1agbB1 GLN 8 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 1agbB1 GLN 8 HE22 0.18 -0.02 -0.12 -0.04 7.69 7.69 1agbB1 VAL 9 H 0.26 0.24 0.13 -0.55 8.24 8.32 1agbB1 VAL 9 HA 0.08 0.38 1.00 -0.75 4.13 4.83 1agbB1 VAL 9 HB 0.28 -0.04 -0.03 -0.04 2.12 2.28 1agbB1 VAL 9 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1agbB1 VAL 9 HG23 0.12 0.04 -0.18 -0.04 0.95 0.88 1agbB1 TYR 10 H -0.36 0.62 0.34 -0.55 8.29 8.34 1agbB1 TYR 10 HA 0.41 0.05 0.61 -0.75 4.56 4.87 1agbB1 TYR 10 HB2 0.16 0.02 0.03 -0.04 3.06 3.23 1agbB1 TYR 10 HB3 0.17 0.13 -0.24 -0.04 2.98 3.01 1agbB1 TYR 10 HD2 0.06 0.04 -0.57 -0.04 7.15 6.64 1agbB1 TYR 10 HE2 0.04 0.01 -0.19 -0.04 6.85 6.67 1agbB1 SER 11 H 0.35 0.16 0.15 -0.55 8.46 8.57 1agbB1 SER 11 HA -0.18 0.29 1.07 -0.75 4.49 4.91 1agbB1 SER 11 HB2 0.17 -0.06 0.12 -0.04 3.95 4.14 1agbB1 SER 11 HB3 -0.04 -0.08 0.03 -0.04 3.93 3.80 1agbB1 ARG 12 H 0.03 0.33 0.28 -0.55 8.46 8.54 1agbB1 ARG 12 HA -0.06 0.06 0.38 -0.75 4.34 3.97 1agbB1 ARG 12 HB2 -0.14 -0.01 0.09 -0.04 1.90 1.81 1agbB1 ARG 12 HB3 -0.09 -0.10 0.14 -0.04 1.80 1.72 1agbB1 ARG 12 HG2 -1.01 0.03 -0.24 -0.04 1.67 0.41 1agbB1 ARG 12 HG3 -0.32 0.01 0.01 -0.04 1.67 1.32 1agbB1 ARG 12 HD2 -0.17 -0.01 -0.06 -0.04 3.22 2.94 1agbB1 ARG 12 HD3 -0.29 0.01 -0.05 -0.04 3.22 2.84 1agbB1 HIS 13 H 0.11 0.02 -0.05 -0.55 8.41 7.95 1agbB1 HIS 13 HA 0.08 0.20 0.76 -0.75 4.63 4.91 1agbB1 HIS 13 HB2 0.08 0.01 0.00 -0.04 3.26 3.32 1agbB1 HIS 13 HB3 0.06 0.06 0.09 -0.04 3.20 3.36 1agbB1 HIS 13 HD2 0.14 -0.04 0.00 -0.04 6.97 7.03 1agbB1 HIS 13 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 1agbB1 PRO 14 HA 0.18 0.03 0.42 -0.51 4.44 4.56 1agbB1 PRO 14 HB2 0.09 0.01 -0.02 -0.04 2.28 2.33 1agbB1 PRO 14 HB3 0.10 0.04 0.08 -0.04 2.02 2.19 1agbB1 PRO 14 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 1agbB1 PRO 14 HG3 0.10 0.06 0.06 -0.04 2.03 2.20 1agbB1 PRO 14 HD2 0.14 0.08 0.16 -0.04 3.68 4.02 1agbB1 PRO 14 HD3 0.16 0.15 0.19 -0.04 3.65 4.10 1agbB1 ALA 15 H 0.23 0.11 0.18 -0.55 8.40 8.37 1agbB1 ALA 15 HA 0.21 0.10 0.54 -0.75 4.34 4.43 1agbB1 ALA 15 HB3 0.46 -0.01 0.07 -0.04 1.41 1.89 1agbB1 GLU 16 H 0.07 0.29 0.09 -0.55 8.60 8.50 1agbB1 GLU 16 HA 0.05 0.13 0.80 -0.75 4.29 4.51 1agbB1 GLU 16 HB2 0.04 0.07 -0.13 -0.04 2.09 2.03 1agbB1 GLU 16 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 1agbB1 GLU 16 HG2 0.01 0.06 -0.09 -0.04 2.34 2.28 1agbB1 GLU 16 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 1agbB1 ASN 17 H 0.04 0.14 -0.03 -0.55 8.53 8.13 1agbB1 ASN 17 HA 0.04 0.07 0.10 -0.75 4.76 4.21 1agbB1 ASN 17 HB2 0.02 0.02 0.11 -0.04 2.88 2.99 1agbB1 ASN 17 HB3 0.03 -0.03 0.01 -0.04 2.79 2.76 1agbB1 ASN 17 HD21 0.03 0.05 -0.07 -0.04 7.03 6.99 1agbB1 ASN 17 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1agbB1 GLY 18 H -0.03 0.57 0.25 -0.55 8.43 8.68 1agbB1 GLY 18 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 1agbB1 GLY 18 HA3 -0.01 0.12 0.66 -0.51 4.01 4.27 1agbB1 LYS 19 H -0.04 0.64 -0.07 -0.55 8.42 8.39 1agbB1 LYS 19 HA -0.04 0.08 0.89 -0.75 4.32 4.49 1agbB1 LYS 19 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 1agbB1 LYS 19 HB3 -0.03 0.07 0.01 -0.04 1.79 1.79 1agbB1 LYS 19 HG2 -0.02 -0.00 -0.15 -0.04 1.46 1.25 1agbB1 LYS 19 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1agbB1 LYS 19 HD2 -0.03 0.00 0.04 -0.04 1.69 1.66 1agbB1 LYS 19 HD3 -0.03 0.03 0.07 -0.04 1.68 1.71 1agbB1 LYS 19 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1agbB1 LYS 19 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 1agbB1 SER 20 H -0.06 0.08 0.19 -0.55 8.46 8.12 1agbB1 SER 20 HA -0.17 0.12 0.53 -0.75 4.49 4.21 1agbB1 SER 20 HB2 -0.07 -0.02 0.15 -0.04 3.95 3.97 1agbB1 SER 20 HB3 -0.06 -0.02 0.06 -0.04 3.93 3.88 1agbB1 ASN 21 H -0.20 0.59 0.44 -0.55 8.53 8.81 1agbB1 ASN 21 HA 0.18 0.11 0.69 -0.75 4.76 4.98 1agbB1 ASN 21 HB2 -0.12 0.16 -0.22 -0.04 2.88 2.67 1agbB1 ASN 21 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 1agbB1 ASN 21 HD21 0.21 0.53 -0.24 -0.04 7.03 7.49 1agbB1 ASN 21 HD22 0.10 -0.09 -0.12 -0.04 7.74 7.59 1agbB1 PHE 22 H 0.31 0.16 0.21 -0.55 8.34 8.47 1agbB1 PHE 22 HA 0.10 0.24 0.87 -0.75 4.62 5.07 1agbB1 PHE 22 HB2 -0.04 -0.12 0.12 -0.04 3.15 3.07 1agbB1 PHE 22 HB3 -0.05 0.07 -0.06 -0.04 3.06 2.98 1agbB1 PHE 22 HD2 0.10 -0.04 -0.22 -0.04 7.28 7.09 1agbB1 PHE 22 HE2 0.12 0.00 -0.09 -0.04 7.38 7.37 1agbB1 PHE 22 HZ 0.06 0.00 -0.04 -0.04 7.32 7.30 1agbB1 LEU 23 H -0.25 0.77 0.29 -0.55 8.37 8.63 1agbB1 LEU 23 HA -0.87 0.09 0.74 -0.75 4.35 3.55 1agbB1 LEU 23 HB2 -2.28 -0.05 -0.02 -0.04 1.64 -0.75 1agbB1 LEU 23 HB3 -0.67 0.02 0.10 -0.04 1.64 1.04 1agbB1 LEU 23 HG -0.50 0.07 -0.26 -0.04 1.64 0.90 1agbB1 LEU 23 HD13 -1.18 -0.01 -0.09 -0.04 0.93 -0.39 1agbB1 LEU 23 HD23 -0.52 -0.01 -0.10 -0.04 0.89 0.22 1agbB1 ASN 24 H -0.55 0.64 0.35 -0.55 8.53 8.43 1agbB1 ASN 24 HA -0.13 0.27 1.13 -0.75 4.76 5.28 1agbB1 ASN 24 HB2 -1.23 0.17 0.06 -0.04 2.88 1.83 1agbB1 ASN 24 HB3 -0.57 -0.02 -0.11 -0.04 2.79 2.06 1agbB1 ASN 24 HD21 -0.14 -0.04 -0.16 -0.04 7.03 6.65 1agbB1 ASN 24 HD22 -0.23 0.06 -0.30 -0.04 7.74 7.22 1agbB1 CYS 25 H 0.05 0.92 0.35 -0.55 8.50 9.26 1agbB1 CYS 25 HA 0.04 0.28 0.94 -0.75 4.58 5.08 1agbB1 CYS 25 HB2 -0.02 -0.03 -0.05 -0.04 2.97 2.83 1agbB1 CYS 25 HB3 0.06 -0.05 0.09 -0.04 2.97 3.04 1agbB1 TYR 26 H 0.33 0.66 0.24 -0.55 8.29 8.98 1agbB1 TYR 26 HA 0.22 0.26 1.12 -0.75 4.56 5.41 1agbB1 TYR 26 HB2 0.29 -0.04 -0.05 -0.04 3.06 3.23 1agbB1 TYR 26 HB3 0.32 -0.00 0.13 -0.04 2.98 3.38 1agbB1 TYR 26 HD2 0.15 -0.03 -0.15 -0.04 7.15 7.08 1agbB1 TYR 26 HE2 0.07 -0.03 -0.19 -0.04 6.85 6.67 1agbB1 VAL 27 H 0.02 0.57 0.33 -0.55 8.24 8.61 1agbB1 VAL 27 HA -0.01 0.40 1.10 -0.75 4.13 4.87 1agbB1 VAL 27 HB -0.10 0.02 -0.03 -0.04 2.12 1.97 1agbB1 VAL 27 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 1agbB1 VAL 27 HG23 0.11 -0.02 0.01 -0.04 0.95 1.01 1agbB1 SER 28 H 0.07 0.53 0.32 -0.55 8.46 8.83 1agbB1 SER 28 HA 0.12 0.31 0.89 -0.75 4.49 5.06 1agbB1 SER 28 HB2 0.04 -0.06 0.09 -0.04 3.95 3.97 1agbB1 SER 28 HB3 -0.39 0.02 -0.22 -0.04 3.93 3.30 1agbB1 GLY 29 H 0.03 0.24 0.09 -0.55 8.43 8.25 1agbB1 GLY 29 HA2 0.04 -0.05 0.25 -0.51 4.01 3.74 1agbB1 GLY 29 HA3 0.08 0.05 0.38 -0.51 4.01 4.00 1agbB1 PHE 30 H -0.28 0.19 -0.25 -0.55 8.34 7.44 1agbB1 PHE 30 HA 0.05 0.33 0.71 -0.75 4.62 4.95 1agbB1 PHE 30 HB2 -0.50 0.10 0.01 -0.04 3.15 2.72 1agbB1 PHE 30 HB3 -0.19 -0.06 -0.27 -0.04 3.06 2.51 1agbB1 PHE 30 HD2 -0.07 0.16 -0.32 -0.04 7.28 7.01 1agbB1 PHE 30 HE2 -0.05 0.07 -0.29 -0.04 7.38 7.07 1agbB1 PHE 30 HZ 0.02 -0.01 -0.24 -0.04 7.32 7.05 1agbB1 HIS 31 H 0.37 0.59 0.29 -0.55 8.41 9.10 1agbB1 HIS 31 HA 0.37 -0.04 0.42 -0.75 4.63 4.63 1agbB1 HIS 31 HB2 0.11 -0.02 -0.32 -0.04 3.26 3.00 1agbB1 HIS 31 HB3 0.14 0.01 -0.02 -0.04 3.20 3.28 1agbB1 HIS 31 HD2 -0.14 0.13 0.00 -0.04 6.97 6.92 1agbB1 HIS 31 HE1 0.04 -0.03 0.03 -0.04 7.75 7.74 1agbB1 PRO 32 HA -0.25 0.11 0.37 -0.51 4.44 4.16 1agbB1 PRO 32 HB2 -0.02 -0.09 0.16 -0.04 2.28 2.29 1agbB1 PRO 32 HB3 0.07 0.12 0.16 -0.04 2.02 2.34 1agbB1 PRO 32 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1agbB1 PRO 32 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 1agbB1 PRO 32 HD2 0.07 0.04 0.51 -0.04 3.68 4.25 1agbB1 PRO 32 HD3 0.14 0.24 0.18 -0.04 3.65 4.17 1agbB1 SER 33 H -0.32 0.13 0.11 -0.55 8.46 7.84 1agbB1 SER 33 HA -0.06 0.18 0.42 -0.75 4.49 4.28 1agbB1 SER 33 HB2 -0.67 0.01 0.10 -0.04 3.95 3.35 1agbB1 SER 33 HB3 -2.31 0.02 0.08 -0.04 3.93 1.69 1agbB1 ASP 34 H -0.01 0.02 -0.25 -0.55 8.40 7.61 1agbB1 ASP 34 HA -0.03 0.06 0.53 -0.75 4.63 4.44 1agbB1 ASP 34 HB2 -0.03 -0.03 0.08 -0.04 2.71 2.69 1agbB1 ASP 34 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.64 1agbB1 ILE 35 H -0.04 0.28 0.27 -0.55 8.25 8.21 1agbB1 ILE 35 HA -0.05 0.19 0.73 -0.75 4.18 4.30 1agbB1 ILE 35 HB -0.42 0.08 -0.42 -0.04 1.89 1.08 1agbB1 ILE 35 HG12 -0.30 -0.05 -0.12 -0.04 1.49 0.99 1agbB1 ILE 35 HG13 -0.23 0.11 0.04 -0.04 1.21 1.08 1agbB1 ILE 35 HG23 -0.21 -0.01 -0.15 -0.04 0.93 0.53 1agbB1 ILE 35 HD13 -0.95 -0.02 -0.15 -0.04 0.88 -0.28 1agbB1 GLU 36 H -0.12 0.70 0.34 -0.55 8.60 8.98 1agbB1 GLU 36 HA -0.12 0.17 0.97 -0.75 4.29 4.55 1agbB1 GLU 36 HB2 -0.08 -0.06 0.13 -0.04 2.09 2.04 1agbB1 GLU 36 HB3 -0.08 0.02 -0.00 -0.04 1.99 1.89 1agbB1 GLU 36 HG2 -0.06 -0.05 -0.29 -0.04 2.34 1.91 1agbB1 GLU 36 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.17 1agbB1 VAL 37 H -0.32 0.24 0.14 -0.55 8.24 7.75 1agbB1 VAL 37 HA -0.26 0.39 1.17 -0.75 4.13 4.68 1agbB1 VAL 37 HB -1.53 0.00 -0.01 -0.04 2.12 0.55 1agbB1 VAL 37 HG13 -0.34 -0.00 -0.19 -0.04 0.97 0.39 1agbB1 VAL 37 HG23 -0.45 -0.00 -0.26 -0.04 0.95 0.20 1agbB1 ASP 38 H -0.16 0.56 0.33 -0.55 8.40 8.59 1agbB1 ASP 38 HA -0.09 0.20 0.93 -0.75 4.63 4.92 1agbB1 ASP 38 HB2 -0.06 -0.01 0.03 -0.04 2.71 2.63 1agbB1 ASP 38 HB3 -0.04 0.00 -0.18 -0.04 2.70 2.44 1agbB1 LEU 39 H -0.04 0.24 0.16 -0.55 8.37 8.19 1agbB1 LEU 39 HA -0.03 0.24 0.87 -0.75 4.35 4.68 1agbB1 LEU 39 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.69 1agbB1 LEU 39 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.56 1agbB1 LEU 39 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 1agbB1 LEU 39 HD13 -0.05 0.01 -0.26 -0.04 0.93 0.59 1agbB1 LEU 39 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 1agbB1 LEU 40 H 0.02 0.71 0.23 -0.55 8.37 8.79 1agbB1 LEU 40 HA 0.01 0.38 0.87 -0.75 4.35 4.85 1agbB1 LEU 40 HB2 0.02 -0.10 -0.17 -0.04 1.64 1.34 1agbB1 LEU 40 HB3 -0.00 -0.08 -0.37 -0.04 1.64 1.15 1agbB1 LEU 40 HG -0.00 0.03 -0.40 -0.04 1.64 1.22 1agbB1 LEU 40 HD13 -0.00 0.01 -0.27 -0.04 0.93 0.63 1agbB1 LEU 40 HD23 -0.01 0.02 -0.58 -0.04 0.89 0.27 1agbB1 LYS 41 H -0.02 0.76 0.10 -0.55 8.42 8.71 1agbB1 LYS 41 HA -0.36 0.21 0.90 -0.75 4.32 4.32 1agbB1 LYS 41 HB2 0.04 -0.00 -0.09 -0.04 1.87 1.78 1agbB1 LYS 41 HB3 -0.03 0.06 0.11 -0.04 1.79 1.89 1agbB1 LYS 41 HG2 -0.15 -0.00 -0.14 -0.04 1.46 1.13 1agbB1 LYS 41 HG3 -0.48 -0.03 -0.02 -0.04 1.46 0.89 1agbB1 LYS 41 HD2 0.15 -0.00 -0.04 -0.04 1.69 1.76 1agbB1 LYS 41 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1agbB1 LYS 41 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1agbB1 LYS 41 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.94 1agbB1 ASN 42 H -0.17 0.76 0.23 -0.55 8.53 8.81 1agbB1 ASN 42 HA -0.06 0.03 0.36 -0.75 4.76 4.34 1agbB1 ASN 42 HB2 -0.06 0.16 -0.06 -0.04 2.88 2.88 1agbB1 ASN 42 HB3 -0.04 0.02 0.19 -0.04 2.79 2.92 1agbB1 ASN 42 HD21 -0.09 -0.05 -0.04 -0.04 7.03 6.81 1agbB1 ASN 42 HD22 -0.08 0.08 -0.17 -0.04 7.74 7.53 1agbB1 GLY 43 H -0.03 0.06 -0.33 -0.55 8.43 7.59 1agbB1 GLY 43 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.63 1agbB1 GLY 43 HA3 -0.01 0.12 0.35 -0.51 4.01 3.96 1agbB1 GLU 44 H -0.03 0.50 -0.59 -0.55 8.60 7.93 1agbB1 GLU 44 HA -0.01 0.13 0.78 -0.75 4.29 4.44 1agbB1 GLU 44 HB2 -0.02 0.16 0.07 -0.04 2.09 2.26 1agbB1 GLU 44 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.89 1agbB1 GLU 44 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1agbB1 GLU 44 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1agbB1 ARG 45 H -0.01 0.11 0.13 -0.55 8.46 8.15 1agbB1 ARG 45 HA -0.01 0.13 0.37 -0.75 4.34 4.08 1agbB1 ARG 45 HB2 -0.01 -0.00 0.04 -0.04 1.90 1.89 1agbB1 ARG 45 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.78 1agbB1 ARG 45 HG2 -0.01 0.11 -0.26 -0.04 1.67 1.47 1agbB1 ARG 45 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 1agbB1 ARG 45 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1agbB1 ARG 45 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.05 1agbB1 ILE 46 H 0.00 0.45 0.30 -0.55 8.25 8.45 1agbB1 ILE 46 HA 0.02 0.07 0.77 -0.75 4.18 4.28 1agbB1 ILE 46 HB 0.01 0.01 0.12 -0.04 1.89 1.99 1agbB1 ILE 46 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.41 1agbB1 ILE 46 HG13 0.04 0.12 -0.11 -0.04 1.21 1.21 1agbB1 ILE 46 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.71 1agbB1 ILE 46 HD13 0.13 -0.02 -0.22 -0.04 0.88 0.72 1agbB1 GLU 47 H 0.01 0.13 0.12 -0.55 8.60 8.31 1agbB1 GLU 47 HA 0.00 0.16 0.55 -0.75 4.29 4.26 1agbB1 GLU 47 HB2 0.00 -0.03 0.09 -0.04 2.09 2.10 1agbB1 GLU 47 HB3 0.00 0.02 0.01 -0.04 1.99 1.99 1agbB1 GLU 47 HG2 0.00 0.03 -0.04 -0.04 2.34 2.29 1agbB1 GLU 47 HG3 0.00 0.03 0.01 -0.04 2.34 2.35 1agbB1 LYS 48 H 0.00 0.06 -0.02 -0.55 8.42 7.91 1agbB1 LYS 48 HA -0.01 0.14 0.69 -0.75 4.32 4.39 1agbB1 LYS 48 HB2 0.00 -0.04 0.21 -0.04 1.87 2.00 1agbB1 LYS 48 HB3 -0.01 -0.01 0.24 -0.04 1.79 1.97 1agbB1 LYS 48 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 1agbB1 LYS 48 HG3 -0.00 0.05 0.06 -0.04 1.46 1.53 1agbB1 LYS 48 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 1agbB1 LYS 48 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 1agbB1 LYS 48 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1agbB1 LYS 48 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1agbB1 VAL 49 H -0.01 0.50 -0.06 -0.55 8.24 8.11 1agbB1 VAL 49 HA -0.07 0.25 1.06 -0.75 4.13 4.61 1agbB1 VAL 49 HB 0.03 0.03 0.11 -0.04 2.12 2.26 1agbB1 VAL 49 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 1agbB1 VAL 49 HG23 -0.00 -0.06 -0.25 -0.04 0.95 0.60 1agbB1 GLU 50 H -0.37 0.43 0.29 -0.55 8.60 8.40 1agbB1 GLU 50 HA -0.20 0.22 1.01 -0.75 4.29 4.57 1agbB1 GLU 50 HB2 -1.11 -0.02 0.02 -0.04 2.09 0.94 1agbB1 GLU 50 HB3 -0.33 -0.02 0.17 -0.04 1.99 1.78 1agbB1 GLU 50 HG2 -0.15 0.03 -0.19 -0.04 2.34 1.99 1agbB1 GLU 50 HG3 -0.23 0.02 -0.03 -0.04 2.34 2.05 1agbB1 HIS 51 H -0.45 0.25 0.26 -0.55 8.41 7.91 1agbB1 HIS 51 HA -0.18 0.27 0.87 -0.75 4.63 4.84 1agbB1 HIS 51 HB2 -0.88 0.00 0.09 -0.04 3.26 2.44 1agbB1 HIS 51 HB3 -1.11 0.04 -0.16 -0.04 3.20 1.92 1agbB1 HIS 51 HD2 -0.07 0.05 -0.06 -0.04 6.97 6.84 1agbB1 HIS 51 HE1 -0.05 -0.06 -0.01 -0.04 7.75 7.59 1agbB1 SER 52 H 0.11 0.37 0.32 -0.55 8.46 8.72 1agbB1 SER 52 HA 0.07 0.05 0.62 -0.75 4.49 4.48 1agbB1 SER 52 HB2 0.11 0.10 0.11 -0.04 3.95 4.22 1agbB1 SER 52 HB3 0.12 0.00 0.16 -0.04 3.93 4.17 1agbB1 ASP 53 H 0.04 0.07 0.18 -0.55 8.40 8.14 1agbB1 ASP 53 HA 0.06 0.06 0.49 -0.75 4.63 4.49 1agbB1 ASP 53 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1agbB1 ASP 53 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1agbB1 LEU 54 H 0.05 0.06 0.20 -0.55 8.37 8.13 1agbB1 LEU 54 HA 0.02 0.09 0.43 -0.75 4.35 4.13 1agbB1 LEU 54 HB2 0.02 0.00 0.18 -0.04 1.64 1.80 1agbB1 LEU 54 HB3 0.06 -0.05 0.14 -0.04 1.64 1.74 1agbB1 LEU 54 HG 0.22 0.04 -0.15 -0.04 1.64 1.71 1agbB1 LEU 54 HD13 -0.09 0.01 0.07 -0.04 0.93 0.89 1agbB1 LEU 54 HD23 -0.18 -0.02 -0.00 -0.04 0.89 0.65 1agbB1 SER 55 H -0.13 0.36 0.38 -0.55 8.46 8.53 1agbB1 SER 55 HA -0.09 0.09 0.58 -0.75 4.49 4.32 1agbB1 SER 55 HB2 -0.18 0.13 -0.22 -0.04 3.95 3.64 1agbB1 SER 55 HB3 -0.70 -0.02 0.00 -0.04 3.93 3.17 1agbB1 PHE 56 H -0.60 0.24 0.19 -0.55 8.34 7.61 1agbB1 PHE 56 HA -0.20 0.10 0.75 -0.75 4.62 4.53 1agbB1 PHE 56 HB2 -0.30 0.05 -0.37 -0.04 3.15 2.49 1agbB1 PHE 56 HB3 -0.69 0.01 -0.32 -0.04 3.06 2.02 1agbB1 PHE 56 HD2 -0.08 0.09 -0.23 -0.04 7.28 7.02 1agbB1 PHE 56 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1agbB1 PHE 56 HZ 0.24 -0.02 -0.03 -0.04 7.32 7.47 1agbB1 SER 57 H 0.19 0.57 0.15 -0.55 8.46 8.83 1agbB1 SER 57 HA 0.07 0.14 0.62 -0.75 4.49 4.57 1agbB1 SER 57 HB2 0.04 -0.10 0.02 -0.04 3.95 3.86 1agbB1 SER 57 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 1agbB1 LYS 58 H -0.08 0.15 0.14 -0.55 8.42 8.08 1agbB1 LYS 58 HA -0.30 0.12 0.35 -0.75 4.32 3.74 1agbB1 LYS 58 HB2 -0.12 0.02 0.14 -0.04 1.87 1.87 1agbB1 LYS 58 HB3 -0.11 -0.02 0.10 -0.04 1.79 1.72 1agbB1 LYS 58 HG2 -0.16 0.02 -0.09 -0.04 1.46 1.20 1agbB1 LYS 58 HG3 -0.21 0.02 0.09 -0.04 1.46 1.33 1agbB1 LYS 58 HD2 -0.08 0.01 0.01 -0.04 1.69 1.59 1agbB1 LYS 58 HD3 -0.09 0.00 0.03 -0.04 1.68 1.58 1agbB1 LYS 58 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.87 1agbB1 LYS 58 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1agbB1 ASP 59 H -0.10 0.01 -0.30 -0.55 8.40 7.47 1agbB1 ASP 59 HA -0.16 0.21 0.61 -0.75 4.63 4.53 1agbB1 ASP 59 HB2 0.02 0.07 0.13 -0.04 2.71 2.88 1agbB1 ASP 59 HB3 -0.03 -0.02 0.03 -0.04 2.70 2.64 1agbB1 TRP 60 H -0.24 0.49 -0.55 -0.55 7.97 7.12 1agbB1 TRP 60 HA -0.16 0.07 0.20 -0.75 4.62 3.97 1agbB1 TRP 60 HB2 -0.20 0.22 0.01 -0.04 3.23 3.22 1agbB1 TRP 60 HB3 -0.32 -0.05 0.07 -0.04 3.23 2.89 1agbB1 TRP 60 HD1 -0.09 0.05 -0.22 -0.04 7.22 6.93 1agbB1 TRP 60 HE1 -0.04 -0.03 -0.03 -0.04 10.20 10.06 1agbB1 TRP 60 HE3 -0.72 -0.01 -0.02 -0.04 7.59 6.80 1agbB1 TRP 60 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.36 1agbB1 TRP 60 HZ3 0.06 -0.03 -0.02 -0.04 7.13 7.10 1agbB1 TRP 60 HH2 0.05 -0.03 -0.01 -0.04 7.19 7.16 1agbB1 SER 61 H 0.04 -0.05 -0.49 -0.55 8.46 7.42 1agbB1 SER 61 HA 0.05 0.24 0.47 -0.75 4.49 4.50 1agbB1 SER 61 HB2 0.01 -0.08 -0.24 -0.04 3.95 3.59 1agbB1 SER 61 HB3 0.05 0.11 -0.14 -0.04 3.93 3.91 1agbB1 PHE 62 H -0.22 0.60 0.25 -0.55 8.34 8.42 1agbB1 PHE 62 HA -0.11 0.15 0.80 -0.75 4.62 4.70 1agbB1 PHE 62 HB2 -1.27 0.01 0.01 -0.04 3.15 1.86 1agbB1 PHE 62 HB3 -0.40 0.02 0.10 -0.04 3.06 2.74 1agbB1 PHE 62 HD2 -0.20 0.16 -0.05 -0.04 7.28 7.15 1agbB1 PHE 62 HE2 -0.41 -0.05 -0.03 -0.04 7.38 6.86 1agbB1 PHE 62 HZ -0.16 -0.02 -0.00 -0.04 7.32 7.09 1agbB1 TYR 63 H -0.19 0.62 0.35 -0.55 8.29 8.52 1agbB1 TYR 63 HA 0.01 0.27 0.82 -0.75 4.56 4.91 1agbB1 TYR 63 HB2 -0.12 0.04 0.05 -0.04 3.06 2.99 1agbB1 TYR 63 HB3 -0.02 -0.08 -0.09 -0.04 2.98 2.75 1agbB1 TYR 63 HD2 0.14 -0.02 -0.32 -0.04 7.15 6.91 1agbB1 TYR 63 HE2 0.03 0.04 -0.31 -0.04 6.85 6.56 1agbB1 LEU 64 H 0.19 0.70 0.35 -0.55 8.37 9.06 1agbB1 LEU 64 HA 0.21 0.13 0.70 -0.75 4.35 4.64 1agbB1 LEU 64 HB2 0.33 -0.04 0.02 -0.04 1.64 1.91 1agbB1 LEU 64 HB3 0.08 0.02 -0.05 -0.04 1.64 1.65 1agbB1 LEU 64 HG 0.21 -0.00 -0.34 -0.04 1.64 1.47 1agbB1 LEU 64 HD13 0.17 -0.00 -0.06 -0.04 0.93 0.99 1agbB1 LEU 64 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1agbB1 LEU 65 H 0.22 0.13 0.17 -0.55 8.37 8.34 1agbB1 LEU 65 HA 0.41 0.25 1.13 -0.75 4.35 5.39 1agbB1 LEU 65 HB2 0.35 0.01 0.00 -0.04 1.64 1.97 1agbB1 LEU 65 HB3 0.21 -0.08 0.16 -0.04 1.64 1.88 1agbB1 LEU 65 HG 0.25 0.02 -0.39 -0.04 1.64 1.47 1agbB1 LEU 65 HD13 0.16 0.03 -0.13 -0.04 0.93 0.95 1agbB1 LEU 65 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 1agbB1 TYR 66 H 0.38 0.90 0.39 -0.55 8.29 9.42 1agbB1 TYR 66 HA 0.12 0.32 1.08 -0.75 4.56 5.33 1agbB1 TYR 66 HB2 0.03 -0.02 0.15 -0.04 3.06 3.18 1agbB1 TYR 66 HB3 0.00 0.01 -0.01 -0.04 2.98 2.94 1agbB1 TYR 66 HD2 0.03 0.05 -0.15 -0.04 7.15 7.04 1agbB1 TYR 66 HE2 -0.09 0.00 -0.08 -0.04 6.85 6.64 1agbB1 TYR 67 H -0.23 0.54 0.27 -0.55 8.29 8.31 1agbB1 TYR 67 HA -0.02 0.34 1.04 -0.75 4.56 5.17 1agbB1 TYR 67 HB2 0.11 -0.03 -0.02 -0.04 3.06 3.08 1agbB1 TYR 67 HB3 -0.02 -0.01 -0.18 -0.04 2.98 2.73 1agbB1 TYR 67 HD2 0.10 -0.02 -0.32 -0.04 7.15 6.86 1agbB1 TYR 67 HE2 -0.01 -0.01 -0.17 -0.04 6.85 6.62 1agbB1 THR 68 H 0.12 0.50 0.33 -0.55 8.28 8.69 1agbB1 THR 68 HA 0.06 0.09 0.76 -0.75 4.39 4.55 1agbB1 THR 68 HB -0.03 -0.01 -0.21 -0.04 4.32 4.03 1agbB1 THR 68 HG23 -0.11 -0.00 -0.16 -0.04 1.22 0.90 1agbB1 GLU 69 H -0.06 0.15 0.22 -0.55 8.60 8.37 1agbB1 GLU 69 HA -0.64 0.20 0.77 -0.75 4.29 3.86 1agbB1 GLU 69 HB2 -0.25 -0.03 0.20 -0.04 2.09 1.96 1agbB1 GLU 69 HB3 -0.14 -0.02 0.12 -0.04 1.99 1.91 1agbB1 GLU 69 HG2 -0.21 -0.03 0.02 -0.04 2.34 2.08 1agbB1 GLU 69 HG3 -0.61 0.20 0.20 -0.04 2.34 2.09 1agbB1 PHE 70 H -0.02 0.49 0.24 -0.55 8.34 8.51 1agbB1 PHE 70 HA -0.11 0.11 0.39 -0.75 4.62 4.25 1agbB1 PHE 70 HB2 -0.20 -0.02 0.03 -0.04 3.15 2.92 1agbB1 PHE 70 HB3 -0.24 0.11 -0.47 -0.04 3.06 2.41 1agbB1 PHE 70 HD2 -0.89 -0.00 -0.30 -0.04 7.28 6.04 1agbB1 PHE 70 HE2 -0.75 -0.01 -0.27 -0.04 7.38 6.30 1agbB1 PHE 70 HZ -1.19 0.00 -0.14 -0.04 7.32 5.95 1agbB1 THR 71 H -0.16 0.22 -0.01 -0.55 8.28 7.79 1agbB1 THR 71 HA -0.46 0.29 0.74 -0.75 4.39 4.20 1agbB1 THR 71 HB -0.08 -0.05 0.07 -0.04 4.32 4.21 1agbB1 THR 71 HG23 -0.09 0.04 -0.30 -0.04 1.22 0.83 1agbB1 PRO 72 HA 0.13 0.04 0.39 -0.51 4.44 4.49 1agbB1 PRO 72 HB2 0.10 -0.04 -0.24 -0.04 2.28 2.06 1agbB1 PRO 72 HB3 0.45 0.05 -0.00 -0.04 2.02 2.47 1agbB1 PRO 72 HG2 -0.09 0.00 -0.04 -0.04 2.03 1.86 1agbB1 PRO 72 HG3 -0.84 0.00 -0.07 -0.04 2.03 1.09 1agbB1 PRO 72 HD2 -0.27 0.31 0.16 -0.04 3.68 3.85 1agbB1 PRO 72 HD3 -0.89 0.16 0.04 -0.04 3.65 2.93 1agbB1 THR 73 H 0.25 0.35 0.24 -0.55 8.28 8.58 1agbB1 THR 73 HA 0.06 0.12 0.62 -0.75 4.39 4.44 1agbB1 THR 73 HB 0.05 -0.04 0.19 -0.04 4.32 4.49 1agbB1 THR 73 HG23 0.06 0.07 -0.18 -0.04 1.22 1.13 1agbB1 GLU 74 H 0.05 0.16 0.16 -0.55 8.60 8.43 1agbB1 GLU 74 HA 0.05 0.18 0.61 -0.75 4.29 4.38 1agbB1 GLU 74 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1agbB1 GLU 74 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1agbB1 GLU 74 HG2 0.01 0.05 0.12 -0.04 2.34 2.49 1agbB1 GLU 74 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 1agbB1 LYS 75 H 0.05 -0.07 -0.07 -0.55 8.42 7.78 1agbB1 LYS 75 HA 0.03 0.22 0.70 -0.75 4.32 4.52 1agbB1 LYS 75 HB2 0.02 0.04 -0.02 -0.04 1.87 1.87 1agbB1 LYS 75 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 1agbB1 LYS 75 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 1agbB1 LYS 75 HG3 0.04 -0.17 0.09 -0.04 1.46 1.38 1agbB1 LYS 75 HD2 0.02 0.01 -0.01 -0.04 1.69 1.68 1agbB1 LYS 75 HD3 0.02 0.01 -0.08 -0.04 1.68 1.59 1agbB1 LYS 75 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1agbB1 LYS 75 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1agbB1 ASP 76 H 0.09 -0.09 -0.11 -0.55 8.40 7.74 1agbB1 ASP 76 HA -0.02 0.03 0.33 -0.75 4.63 4.22 1agbB1 ASP 76 HB2 0.27 -0.06 0.03 -0.04 2.71 2.92 1agbB1 ASP 76 HB3 -0.17 0.04 -0.05 -0.04 2.70 2.48 1agbB1 GLU 77 H -0.11 0.10 0.20 -0.55 8.60 8.24 1agbB1 GLU 77 HA 0.13 0.24 0.94 -0.75 4.29 4.85 1agbB1 GLU 77 HB2 -0.02 -0.15 0.19 -0.04 2.09 2.06 1agbB1 GLU 77 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 1agbB1 GLU 77 HG2 0.01 0.12 -0.05 -0.04 2.34 2.38 1agbB1 GLU 77 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1agbB1 TYR 78 H 0.44 0.24 0.18 -0.55 8.29 8.60 1agbB1 TYR 78 HA 0.09 0.41 1.07 -0.75 4.56 5.38 1agbB1 TYR 78 HB2 0.38 -0.04 0.07 -0.04 3.06 3.42 1agbB1 TYR 78 HB3 -0.04 0.05 0.08 -0.04 2.98 3.03 1agbB1 TYR 78 HD2 0.24 0.09 -0.14 -0.04 7.15 7.30 1agbB1 TYR 78 HE2 0.20 -0.01 -0.13 -0.04 6.85 6.88 1agbB1 ALA 79 H 0.15 0.52 0.34 -0.55 8.40 8.86 1agbB1 ALA 79 HA 0.15 0.12 0.62 -0.75 4.34 4.48 1agbB1 ALA 79 HB3 0.07 0.01 -0.19 -0.04 1.41 1.26 1agbB1 CYS 80 H 0.05 0.62 0.30 -0.55 8.50 8.93 1agbB1 CYS 80 HA -0.02 0.30 1.01 -0.75 4.58 5.11 1agbB1 CYS 80 HB2 0.01 -0.02 -0.06 -0.04 2.97 2.86 1agbB1 CYS 80 HB3 0.02 -0.03 0.06 -0.04 2.97 2.99 1agbB1 ARG 81 H -0.06 0.66 0.31 -0.55 8.46 8.81 1agbB1 ARG 81 HA -0.03 0.38 1.06 -0.75 4.34 5.00 1agbB1 ARG 81 HB2 -0.02 -0.05 -0.14 -0.04 1.90 1.64 1agbB1 ARG 81 HB3 -0.05 -0.07 0.07 -0.04 1.80 1.72 1agbB1 ARG 81 HG2 -0.04 -0.01 -0.29 -0.04 1.67 1.28 1agbB1 ARG 81 HG3 -0.02 0.06 -0.24 -0.04 1.67 1.42 1agbB1 ARG 81 HD2 -0.02 0.02 -0.14 -0.04 3.22 3.03 1agbB1 ARG 81 HD3 -0.02 -0.02 -0.15 -0.04 3.22 2.99 1agbB1 VAL 82 H -0.05 0.72 0.32 -0.55 8.24 8.69 1agbB1 VAL 82 HA -0.13 0.40 1.31 -0.75 4.13 4.96 1agbB1 VAL 82 HB -0.07 -0.03 0.02 -0.04 2.12 2.00 1agbB1 VAL 82 HG13 -0.18 -0.01 -0.19 -0.04 0.97 0.55 1agbB1 VAL 82 HG23 -0.09 0.00 -0.27 -0.04 0.95 0.54 1agbB1 ASN 83 H -0.10 0.69 0.39 -0.55 8.53 8.96 1agbB1 ASN 83 HA -0.03 0.17 0.91 -0.75 4.76 5.06 1agbB1 ASN 83 HB2 -0.05 -0.02 -0.08 -0.04 2.88 2.69 1agbB1 ASN 83 HB3 -0.05 -0.05 0.02 -0.04 2.79 2.67 1agbB1 ASN 83 HD21 -0.03 0.09 -0.11 -0.04 7.03 6.94 1agbB1 ASN 83 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.53 1agbB1 HIS 84 H 0.03 0.41 0.19 -0.55 8.41 8.49 1agbB1 HIS 84 HA -0.09 0.20 0.64 -0.75 4.63 4.63 1agbB1 HIS 84 HB2 -0.17 0.05 -0.17 -0.04 3.26 2.93 1agbB1 HIS 84 HB3 -0.06 -0.06 -0.04 -0.04 3.20 2.99 1agbB1 HIS 84 HD2 -0.09 0.55 0.16 -0.04 6.97 7.54 1agbB1 HIS 84 HE1 0.15 0.23 -0.05 -0.04 7.75 8.03 1agbB1 VAL 85 H -0.65 0.25 0.12 -0.55 8.24 7.41 1agbB1 VAL 85 HA -0.14 0.11 0.29 -0.75 4.13 3.63 1agbB1 VAL 85 HB -0.24 -0.01 0.14 -0.04 2.12 1.96 1agbB1 VAL 85 HG13 -0.37 0.02 -0.02 -0.04 0.97 0.55 1agbB1 VAL 85 HG23 -0.09 0.01 0.04 -0.04 0.95 0.87 1agbB1 THR 86 H -0.12 0.04 -0.40 -0.55 8.28 7.25 1agbB1 THR 86 HA 0.02 0.11 0.37 -0.75 4.39 4.13 1agbB1 THR 86 HB 0.11 -0.01 -0.04 -0.04 4.32 4.35 1agbB1 THR 86 HG23 0.14 -0.01 -0.22 -0.04 1.22 1.09 1agbB1 LEU 87 H 0.02 0.55 -0.29 -0.55 8.37 8.09 1agbB1 LEU 87 HA 0.02 0.09 0.92 -0.75 4.35 4.62 1agbB1 LEU 87 HB2 0.02 -0.07 0.10 -0.04 1.64 1.65 1agbB1 LEU 87 HB3 0.01 0.16 -0.05 -0.04 1.64 1.72 1agbB1 LEU 87 HG 0.08 -0.12 -0.15 -0.04 1.64 1.41 1agbB1 LEU 87 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.82 1agbB1 LEU 87 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 1agbB1 SER 88 H 0.01 0.12 0.14 -0.55 8.46 8.17 1agbB1 SER 88 HA -0.01 0.11 0.41 -0.75 4.49 4.25 1agbB1 SER 88 HB2 -0.00 -0.00 -0.02 -0.04 3.95 3.89 1agbB1 SER 88 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1agbB1 GLN 89 H -0.00 0.13 -0.00 -0.55 8.47 8.05 1agbB1 GLN 89 HA -0.01 0.20 0.78 -0.75 4.36 4.57 1agbB1 GLN 89 HB2 -0.00 -0.08 0.02 -0.04 2.15 2.05 1agbB1 GLN 89 HB3 -0.00 0.12 -0.03 -0.04 2.02 2.06 1agbB1 GLN 89 HG2 -0.00 -0.00 0.00 -0.04 2.40 2.35 1agbB1 GLN 89 HG3 -0.00 0.10 -0.19 -0.04 2.39 2.26 1agbB1 GLN 89 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1agbB1 GLN 89 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.60 1agbB1 PRO 90 HA -0.02 0.16 0.39 -0.51 4.44 4.47 1agbB1 PRO 90 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.14 1agbB1 PRO 90 HB3 -0.03 0.01 -0.13 -0.04 2.02 1.83 1agbB1 PRO 90 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 1agbB1 PRO 90 HG3 -0.03 0.03 -0.02 -0.04 2.03 1.97 1agbB1 PRO 90 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 1agbB1 PRO 90 HD3 -0.01 0.17 0.14 -0.04 3.65 3.91 1agbB1 LYS 91 H -0.02 0.62 0.39 -0.55 8.42 8.86 1agbB1 LYS 91 HA 0.00 0.14 0.91 -0.75 4.32 4.62 1agbB1 LYS 91 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 1agbB1 LYS 91 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 1agbB1 LYS 91 HG2 0.01 -0.01 -0.17 -0.04 1.46 1.26 1agbB1 LYS 91 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 1agbB1 LYS 91 HD2 0.01 0.00 -0.04 -0.04 1.69 1.63 1agbB1 LYS 91 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1agbB1 LYS 91 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1agbB1 LYS 91 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1agbB1 ILE 92 H 0.01 0.21 0.13 -0.55 8.25 8.05 1agbB1 ILE 92 HA 0.01 0.33 1.07 -0.75 4.18 4.84 1agbB1 ILE 92 HB 0.01 -0.00 0.08 -0.04 1.89 1.94 1agbB1 ILE 92 HG12 -0.00 -0.01 -0.15 -0.04 1.49 1.29 1agbB1 ILE 92 HG13 -0.01 -0.01 -0.49 -0.04 1.21 0.66 1agbB1 ILE 92 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.65 1agbB1 ILE 92 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.72 1agbB1 VAL 93 H 0.03 0.67 0.27 -0.55 8.24 8.66 1agbB1 VAL 93 HA 0.05 0.16 0.95 -0.75 4.13 4.53 1agbB1 VAL 93 HB 0.07 -0.07 0.08 -0.04 2.12 2.15 1agbB1 VAL 93 HG13 0.09 0.04 -0.08 -0.04 0.97 0.98 1agbB1 VAL 93 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 1agbB1 LYS 94 H 0.07 0.16 0.11 -0.55 8.42 8.21 1agbB1 LYS 94 HA 0.13 0.10 0.73 -0.75 4.32 4.52 1agbB1 LYS 94 HB2 0.06 -0.03 0.13 -0.04 1.87 1.99 1agbB1 LYS 94 HB3 0.08 0.10 -0.03 -0.04 1.79 1.91 1agbB1 LYS 94 HG2 0.07 0.02 0.01 -0.04 1.46 1.52 1agbB1 LYS 94 HG3 0.06 -0.06 -0.09 -0.04 1.46 1.34 1agbB1 LYS 94 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1agbB1 LYS 94 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1agbB1 LYS 94 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1agbB1 LYS 94 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1agbB1 TRP 95 H 0.34 0.59 0.23 -0.55 7.97 8.58 1agbB1 TRP 95 HA 0.07 0.08 0.42 -0.75 4.62 4.43 1agbB1 TRP 95 HB2 0.05 -0.02 -0.10 -0.04 3.23 3.12 1agbB1 TRP 95 HB3 0.14 -0.05 0.09 -0.04 3.23 3.37 1agbB1 TRP 95 HD1 0.08 0.24 -0.24 -0.04 7.22 7.26 1agbB1 TRP 95 HE1 0.12 -0.04 -0.02 -0.04 10.20 10.22 1agbB1 TRP 95 HE3 0.31 -0.04 -0.05 -0.04 7.59 7.76 1agbB1 TRP 95 HZ2 0.16 0.02 0.01 -0.04 7.44 7.58 1agbB1 TRP 95 HZ3 0.28 -0.01 -0.05 -0.04 7.13 7.31 1agbB1 TRP 95 HH2 0.14 -0.03 -0.05 -0.04 7.19 7.21 1agbB1 ASP 96 H 0.10 0.31 0.21 -0.55 8.40 8.46 1agbB1 ASP 96 HA -0.27 0.13 0.82 -0.75 4.63 4.56 1agbB1 ASP 96 HB2 -0.01 0.14 0.05 -0.04 2.71 2.85 1agbB1 ASP 96 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 1agbB1 ARG 97 H -0.62 0.25 0.08 -0.55 8.46 7.61 1agbB1 ARG 97 HA -0.62 0.04 0.44 -0.75 4.34 3.46 1agbB1 ARG 97 HB2 -0.70 0.05 0.12 -0.04 1.90 1.33 1agbB1 ARG 97 HB3 -0.28 0.02 0.08 -0.04 1.80 1.58 1agbB1 ARG 97 HG2 -0.08 0.02 0.00 -0.04 1.67 1.57 1agbB1 ARG 97 HG3 -0.14 -0.05 0.09 -0.04 1.67 1.53 1agbB1 ARG 97 HD2 -0.12 0.01 0.00 -0.04 3.22 3.07 1agbB1 ARG 97 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.18 1agbB1 ASP 98 H -0.14 0.04 -0.42 -0.55 8.40 7.33 1agbB1 ASP 98 HA -0.00 0.22 0.79 -0.75 4.63 4.88 1agbB1 ASP 98 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.69 1agbB1 ASP 98 HB3 -0.02 0.04 0.19 -0.04 2.70 2.87 1agbB1 MET 99 H 0.05 0.31 -0.36 -0.55 8.47 7.93 1agbB1 MET 99 HA 0.04 0.16 0.44 -0.75 4.52 4.40 1agbB1 MET 99 HB2 0.03 -0.09 -0.15 -0.04 2.15 1.91 1agbB1 MET 99 HB3 0.07 0.02 0.09 -0.04 2.03 2.17 1agbB1 MET 99 HG2 0.02 -0.03 0.08 -0.04 2.63 2.67 1agbB1 MET 99 HG3 0.01 0.37 0.14 -0.04 2.56 3.04 1agbB1 MET 99 HE3 0.04 -0.00 0.03 -0.04 2.10 2.13