============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 6 0.840 35.784 30.838 48.514 -99.200 -91.000 TYR 8 0.840 34.110 26.144 39.138 -99.200 -91.000 PHE 18 1.000 34.624 26.914 24.093 -99.200 -91.000 PHE 27 1.000 22.200 17.347 26.698 -99.200 -91.000 PHE 28 1.000 19.537 24.320 18.765 -99.200 -91.000 TYR 40 0.840 22.736 26.491 24.725 -99.200 -91.000 PHE 46 1.000 30.799 27.599 35.749 -99.200 -91.000 PHE 47 1.000 30.955 33.875 31.756 -99.200 -91.000 HIS 49 0.900 26.779 38.006 42.447 -99.200 -91.000 TRP 53 1.040 35.407 38.689 36.044 -99.200 -91.000 TRP6 53 1.020 35.355 36.874 34.521 -99.200 -91.000 TYR 77 0.840 13.971 29.755 27.319 -99.200 -91.000 TYR 83 0.840 6.377 32.275 21.008 -99.200 -91.000 HIS 89 0.900 17.714 33.882 28.322 -99.200 -91.000 TYR 105 0.840 14.452 35.241 12.310 -99.200 -91.000 TYR 113 0.840 5.185 32.902 15.789 -99.200 -91.000 PHE 114 1.000 3.687 37.241 25.711 -99.200 -91.000 PHE 116 1.000 4.933 42.646 24.314 -99.200 -91.000 TYR 125 0.840 11.727 48.812 7.436 -99.200 -91.000 TYR 141 0.840 8.358 43.643 7.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbnA1 ALA 22 HA -0.00 -0.08 0.18 -0.75 4.34 3.69 2fbnA1 ALA 22 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.33 2fbnA1 LYS 23 H 0.00 0.13 0.04 -0.55 8.42 8.05 2fbnA1 LYS 23 HA -0.06 0.10 0.84 -0.75 4.32 4.45 2fbnA1 LYS 23 HB2 0.10 -0.00 0.14 -0.04 1.87 2.07 2fbnA1 LYS 23 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.71 2fbnA1 LYS 23 HG2 -0.12 -0.02 -0.05 -0.04 1.46 1.24 2fbnA1 LYS 23 HG3 -0.16 -0.02 -0.02 -0.04 1.46 1.22 2fbnA1 LYS 23 HD2 -1.31 -0.04 -0.16 -0.04 1.69 0.14 2fbnA1 LYS 23 HD3 -0.33 0.10 -0.11 -0.04 1.68 1.30 2fbnA1 LYS 23 HE2 -0.20 -0.02 -0.04 -0.04 2.99 2.69 2fbnA1 LYS 23 HE3 -0.54 -0.08 -0.05 -0.04 2.99 2.28 2fbnA1 LYS 24 H 0.05 0.14 0.13 -0.55 8.42 8.18 2fbnA1 LYS 24 HA 0.06 0.22 0.82 -0.75 4.32 4.65 2fbnA1 LYS 24 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 2fbnA1 LYS 24 HB3 0.03 -0.01 0.00 -0.04 1.79 1.78 2fbnA1 LYS 24 HG2 0.02 0.02 -0.08 -0.04 1.46 1.38 2fbnA1 LYS 24 HG3 0.02 0.01 -0.31 -0.04 1.46 1.15 2fbnA1 LYS 24 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2fbnA1 LYS 24 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 2fbnA1 LYS 24 HE2 0.01 0.12 -0.04 -0.04 2.99 3.04 2fbnA1 LYS 24 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2fbnA1 SER 25 H 0.13 0.11 0.15 -0.55 8.46 8.31 2fbnA1 SER 25 HA 0.09 0.22 0.44 -0.75 4.49 4.49 2fbnA1 SER 25 HB2 0.08 0.01 0.18 -0.04 3.95 4.18 2fbnA1 SER 25 HB3 0.06 0.14 -0.16 -0.04 3.93 3.93 2fbnA1 ILE 26 H 0.09 0.22 0.12 -0.55 8.25 8.13 2fbnA1 ILE 26 HA 0.22 0.12 0.41 -0.75 4.18 4.17 2fbnA1 ILE 26 HB -0.05 0.02 0.10 -0.04 1.89 1.92 2fbnA1 ILE 26 HG12 -0.02 0.11 0.02 -0.04 1.49 1.55 2fbnA1 ILE 26 HG13 0.10 0.00 0.06 -0.04 1.21 1.34 2fbnA1 ILE 26 HG23 0.10 0.01 -0.06 -0.04 0.93 0.93 2fbnA1 ILE 26 HD13 -0.24 0.01 0.03 -0.04 0.88 0.64 2fbnA1 TYR 27 H 0.27 0.02 -0.31 -0.55 8.29 7.71 2fbnA1 TYR 27 HA 0.11 0.11 0.37 -0.75 4.56 4.39 2fbnA1 TYR 27 HB2 0.06 -0.02 0.07 -0.04 3.06 3.12 2fbnA1 TYR 27 HB3 0.06 -0.01 -0.03 -0.04 2.98 2.96 2fbnA1 TYR 27 HD2 0.05 -0.00 -0.11 -0.04 7.15 7.05 2fbnA1 TYR 27 HE2 0.03 0.00 -0.01 -0.04 6.85 6.83 2fbnA1 ASP 28 H 0.25 0.31 -0.46 -0.55 8.40 7.95 2fbnA1 ASP 28 HA 0.08 0.10 0.25 -0.75 4.63 4.31 2fbnA1 ASP 28 HB2 -0.04 0.06 0.14 -0.04 2.71 2.83 2fbnA1 ASP 28 HB3 -0.10 0.07 0.17 -0.04 2.70 2.80 2fbnA1 TYR 29 H 0.29 0.44 -0.42 -0.55 8.29 8.05 2fbnA1 TYR 29 HA 0.06 0.06 0.87 -0.75 4.56 4.80 2fbnA1 TYR 29 HB2 0.17 0.14 0.10 -0.04 3.06 3.43 2fbnA1 TYR 29 HB3 0.14 -0.03 -0.07 -0.04 2.98 2.98 2fbnA1 TYR 29 HD2 0.10 -0.02 -0.10 -0.04 7.15 7.08 2fbnA1 TYR 29 HE2 0.10 -0.01 -0.14 -0.04 6.85 6.77 2fbnA1 THR 30 H 0.07 0.09 0.18 -0.55 8.28 8.08 2fbnA1 THR 30 HA 0.03 0.23 0.71 -0.75 4.39 4.60 2fbnA1 THR 30 HB -0.03 -0.05 0.19 -0.04 4.32 4.40 2fbnA1 THR 30 HG23 -0.01 0.06 0.08 -0.04 1.22 1.31 2fbnA1 ASP 31 H -0.06 0.19 0.18 -0.55 8.40 8.17 2fbnA1 ASP 31 HA 0.15 0.21 0.44 -0.75 4.63 4.69 2fbnA1 ASP 31 HB2 -0.41 -0.07 0.16 -0.04 2.71 2.35 2fbnA1 ASP 31 HB3 -1.15 0.01 0.06 -0.04 2.70 1.58 2fbnA1 GLU 32 H -0.09 0.10 -0.07 -0.55 8.60 8.00 2fbnA1 GLU 32 HA -0.04 0.08 0.51 -0.75 4.29 4.09 2fbnA1 GLU 32 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.08 2fbnA1 GLU 32 HB3 -0.03 0.07 0.02 -0.04 1.99 2.01 2fbnA1 GLU 32 HG2 -0.06 0.08 0.04 -0.04 2.34 2.36 2fbnA1 GLU 32 HG3 -0.09 -0.01 0.05 -0.04 2.34 2.25 2fbnA1 GLU 33 H 0.05 0.06 -0.35 -0.55 8.60 7.82 2fbnA1 GLU 33 HA 0.05 0.05 0.42 -0.75 4.29 4.06 2fbnA1 GLU 33 HB2 0.19 0.05 0.16 -0.04 2.09 2.45 2fbnA1 GLU 33 HB3 0.25 0.06 0.04 -0.04 1.99 2.30 2fbnA1 GLU 33 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 2fbnA1 GLU 33 HG3 0.03 -0.10 0.05 -0.04 2.34 2.27 2fbnA1 LYS 34 H 0.17 0.49 -0.16 -0.55 8.42 8.36 2fbnA1 LYS 34 HA -0.21 0.03 0.46 -0.75 4.32 3.85 2fbnA1 LYS 34 HB2 0.48 0.03 0.17 -0.04 1.87 2.51 2fbnA1 LYS 34 HB3 0.23 0.11 0.03 -0.04 1.79 2.12 2fbnA1 LYS 34 HG2 0.29 -0.05 0.05 -0.04 1.46 1.71 2fbnA1 LYS 34 HG3 0.30 0.09 -0.11 -0.04 1.46 1.71 2fbnA1 LYS 34 HD2 0.59 -0.16 -0.02 -0.04 1.69 2.07 2fbnA1 LYS 34 HD3 0.32 0.34 0.09 -0.04 1.68 2.40 2fbnA1 LYS 34 HE2 0.21 -0.03 0.03 -0.04 2.99 3.16 2fbnA1 LYS 34 HE3 0.26 0.12 -0.08 -0.04 2.99 3.25 2fbnA1 VAL 35 H 0.23 0.43 -0.17 -0.55 8.24 8.18 2fbnA1 VAL 35 HA 0.39 0.06 0.36 -0.75 4.13 4.18 2fbnA1 VAL 35 HB 0.14 0.10 0.17 -0.04 2.12 2.49 2fbnA1 VAL 35 HG13 0.17 -0.02 -0.12 -0.04 0.97 0.96 2fbnA1 VAL 35 HG23 0.49 0.03 0.06 -0.04 0.95 1.49 2fbnA1 GLN 36 H 0.03 0.49 -0.07 -0.55 8.47 8.37 2fbnA1 GLN 36 HA 0.05 0.01 0.39 -0.75 4.36 4.05 2fbnA1 GLN 36 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 2fbnA1 GLN 36 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2fbnA1 GLN 36 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.35 2fbnA1 GLN 36 HG3 0.03 0.00 -0.14 -0.04 2.39 2.24 2fbnA1 GLN 36 HE21 0.06 0.01 0.02 -0.04 6.97 7.02 2fbnA1 GLN 36 HE22 0.12 -0.02 0.03 -0.04 7.69 7.78 2fbnA1 SER 37 H -0.19 0.69 -0.08 -0.55 8.46 8.33 2fbnA1 SER 37 HA -0.13 -0.01 0.43 -0.75 4.49 4.03 2fbnA1 SER 37 HB2 -1.39 0.11 0.13 -0.04 3.95 2.76 2fbnA1 SER 37 HB3 -0.60 -0.04 0.02 -0.04 3.93 3.26 2fbnA1 ALA 38 H -0.48 0.63 -0.11 -0.55 8.40 7.90 2fbnA1 ALA 38 HA -0.12 -0.01 0.51 -0.75 4.34 3.97 2fbnA1 ALA 38 HB3 -0.21 0.02 0.11 -0.04 1.41 1.30 2fbnA1 PHE 39 H 0.16 0.62 -0.14 -0.55 8.34 8.43 2fbnA1 PHE 39 HA 0.06 -0.01 0.42 -0.75 4.62 4.33 2fbnA1 PHE 39 HB2 0.05 0.02 0.11 -0.04 3.15 3.29 2fbnA1 PHE 39 HB3 0.01 0.14 0.19 -0.04 3.06 3.35 2fbnA1 PHE 39 HD2 0.03 0.03 -0.07 -0.04 7.28 7.23 2fbnA1 PHE 39 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 2fbnA1 PHE 39 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 2fbnA1 ASP 40 H 0.11 0.57 -0.09 -0.55 8.40 8.44 2fbnA1 ASP 40 HA -0.02 -0.01 0.34 -0.75 4.63 4.18 2fbnA1 ASP 40 HB2 0.01 0.10 0.20 -0.04 2.71 2.98 2fbnA1 ASP 40 HB3 0.02 -0.05 0.01 -0.04 2.70 2.63 2fbnA1 ILE 41 H -0.03 0.72 -0.08 -0.55 8.25 8.31 2fbnA1 ILE 41 HA -0.01 -0.01 0.48 -0.75 4.18 3.88 2fbnA1 ILE 41 HB 0.05 0.10 0.12 -0.04 1.89 2.12 2fbnA1 ILE 41 HG12 0.07 -0.06 -0.00 -0.04 1.49 1.45 2fbnA1 ILE 41 HG13 0.02 0.01 0.05 -0.04 1.21 1.24 2fbnA1 ILE 41 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 2fbnA1 ILE 41 HD13 0.24 -0.01 -0.15 -0.04 0.88 0.92 2fbnA1 LYS 42 H -0.03 0.67 -0.12 -0.55 8.42 8.38 2fbnA1 LYS 42 HA 0.11 -0.03 0.42 -0.75 4.32 4.07 2fbnA1 LYS 42 HB2 0.06 0.06 0.15 -0.04 1.87 2.11 2fbnA1 LYS 42 HB3 -0.15 0.18 0.21 -0.04 1.79 1.99 2fbnA1 LYS 42 HG2 0.09 -0.08 -0.13 -0.04 1.46 1.30 2fbnA1 LYS 42 HG3 0.12 -0.04 0.01 -0.04 1.46 1.50 2fbnA1 LYS 42 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 2fbnA1 LYS 42 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 2fbnA1 LYS 42 HE2 -0.33 0.01 0.04 -0.04 2.99 2.68 2fbnA1 LYS 42 HE3 -0.35 0.05 -0.09 -0.04 2.99 2.55 2fbnA1 GLU 43 H -0.24 0.56 -0.16 -0.55 8.60 8.21 2fbnA1 GLU 43 HA -0.13 -0.03 0.42 -0.75 4.29 3.79 2fbnA1 GLU 43 HB2 -0.17 0.17 0.15 -0.04 2.09 2.20 2fbnA1 GLU 43 HB3 -0.13 -0.06 0.05 -0.04 1.99 1.81 2fbnA1 GLU 43 HG2 -0.80 0.23 0.08 -0.04 2.34 1.81 2fbnA1 GLU 43 HG3 -0.42 -0.04 -0.00 -0.04 2.34 1.84 2fbnA1 GLU 44 H -0.10 0.48 -0.15 -0.55 8.60 8.29 2fbnA1 GLU 44 HA -0.18 -0.00 0.48 -0.75 4.29 3.84 2fbnA1 GLU 44 HB2 -0.05 0.21 0.19 -0.04 2.09 2.40 2fbnA1 GLU 44 HB3 -0.08 -0.07 0.01 -0.04 1.99 1.81 2fbnA1 GLU 44 HG2 -0.09 -0.05 0.04 -0.04 2.34 2.19 2fbnA1 GLU 44 HG3 -0.06 0.22 0.08 -0.04 2.34 2.54 2fbnA1 GLY 45 H -0.14 0.58 -0.15 -0.55 8.43 8.16 2fbnA1 GLY 45 HA2 -0.19 -0.02 0.56 -0.51 4.01 3.84 2fbnA1 GLY 45 HA3 -0.82 0.08 0.33 -0.51 4.01 3.09 2fbnA1 ASN 46 H -0.02 0.62 -0.04 -0.55 8.53 8.54 2fbnA1 ASN 46 HA 0.18 -0.03 0.42 -0.75 4.76 4.58 2fbnA1 ASN 46 HB2 -0.01 0.18 0.18 -0.04 2.88 3.19 2fbnA1 ASN 46 HB3 0.04 -0.05 0.03 -0.04 2.79 2.76 2fbnA1 ASN 46 HD21 -0.03 -0.04 -0.07 -0.04 7.03 6.86 2fbnA1 ASN 46 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.63 2fbnA1 GLU 47 H -0.08 0.49 -0.27 -0.55 8.60 8.18 2fbnA1 GLU 47 HA -0.03 0.02 0.44 -0.75 4.29 3.96 2fbnA1 GLU 47 HB2 -0.28 0.14 0.19 -0.04 2.09 2.10 2fbnA1 GLU 47 HB3 -0.21 -0.04 0.02 -0.04 1.99 1.71 2fbnA1 GLU 47 HG2 -0.09 0.20 0.04 -0.04 2.34 2.44 2fbnA1 GLU 47 HG3 -0.12 -0.04 -0.00 -0.04 2.34 2.14 2fbnA1 PHE 48 H -0.11 0.52 -0.06 -0.55 8.34 8.14 2fbnA1 PHE 48 HA -0.03 0.02 0.49 -0.75 4.62 4.35 2fbnA1 PHE 48 HB2 -0.09 0.14 0.14 -0.04 3.15 3.30 2fbnA1 PHE 48 HB3 -0.05 0.06 -0.00 -0.04 3.06 3.03 2fbnA1 PHE 48 HD2 -0.08 0.00 -0.07 -0.04 7.28 7.09 2fbnA1 PHE 48 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 2fbnA1 PHE 48 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 2fbnA1 PHE 49 H 0.25 0.56 -0.24 -0.55 8.34 8.36 2fbnA1 PHE 49 HA 0.06 -0.05 0.22 -0.75 4.62 4.09 2fbnA1 PHE 49 HB2 0.15 0.02 0.05 -0.04 3.15 3.33 2fbnA1 PHE 49 HB3 0.10 0.14 0.16 -0.04 3.06 3.41 2fbnA1 PHE 49 HD2 0.08 0.01 -0.13 -0.04 7.28 7.21 2fbnA1 PHE 49 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.26 2fbnA1 PHE 49 HZ 0.04 -0.01 -0.06 -0.04 7.32 7.25 2fbnA1 LYS 50 H 0.20 0.56 -0.11 -0.55 8.42 8.52 2fbnA1 LYS 50 HA 0.03 0.02 0.44 -0.75 4.32 4.05 2fbnA1 LYS 50 HB2 0.06 0.13 0.13 -0.04 1.87 2.15 2fbnA1 LYS 50 HB3 0.04 -0.04 0.05 -0.04 1.79 1.81 2fbnA1 LYS 50 HG2 0.11 -0.05 0.05 -0.04 1.46 1.53 2fbnA1 LYS 50 HG3 0.26 -0.04 0.05 -0.04 1.46 1.68 2fbnA1 LYS 50 HD2 0.09 -0.06 -0.02 -0.04 1.69 1.66 2fbnA1 LYS 50 HD3 0.06 0.08 -0.05 -0.04 1.68 1.73 2fbnA1 LYS 50 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2fbnA1 LYS 50 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2fbnA1 LYS 51 H 0.03 0.30 -0.49 -0.55 8.42 7.71 2fbnA1 LYS 51 HA -0.01 0.13 0.70 -0.75 4.32 4.38 2fbnA1 LYS 51 HB2 0.08 0.03 0.14 -0.04 1.87 2.08 2fbnA1 LYS 51 HB3 0.03 -0.06 0.17 -0.04 1.79 1.90 2fbnA1 LYS 51 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.40 2fbnA1 LYS 51 HG3 -0.00 0.18 0.03 -0.04 1.46 1.62 2fbnA1 LYS 51 HD2 0.03 -0.04 0.02 -0.04 1.69 1.65 2fbnA1 LYS 51 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2fbnA1 LYS 51 HE2 -0.10 0.24 -0.18 -0.04 2.99 2.91 2fbnA1 LYS 51 HE3 -0.05 -0.07 -0.09 -0.04 2.99 2.74 2fbnA1 ASN 52 H -0.13 0.47 -0.50 -0.55 8.53 7.82 2fbnA1 ASN 52 HA -0.21 0.07 0.30 -0.75 4.76 4.16 2fbnA1 ASN 52 HB2 -0.10 0.02 -0.07 -0.04 2.88 2.69 2fbnA1 ASN 52 HB3 -0.06 0.14 0.10 -0.04 2.79 2.93 2fbnA1 ASN 52 HD21 -0.05 -0.03 0.08 -0.04 7.03 6.99 2fbnA1 ASN 52 HD22 -0.05 0.03 0.07 -0.04 7.74 7.75 2fbnA1 GLU 53 H 0.01 0.52 -0.39 -0.55 8.60 8.19 2fbnA1 GLU 53 HA -0.05 0.10 0.72 -0.75 4.29 4.31 2fbnA1 GLU 53 HB2 0.20 0.08 0.17 -0.04 2.09 2.50 2fbnA1 GLU 53 HB3 -0.11 -0.17 0.13 -0.04 1.99 1.79 2fbnA1 GLU 53 HG2 0.00 -0.03 0.01 -0.04 2.34 2.29 2fbnA1 GLU 53 HG3 0.04 0.22 -0.13 -0.04 2.34 2.43 2fbnA1 ILE 54 H -0.07 0.46 -0.15 -0.55 8.25 7.94 2fbnA1 ILE 54 HA 0.00 0.07 0.16 -0.75 4.18 3.66 2fbnA1 ILE 54 HB -0.06 0.02 0.08 -0.04 1.89 1.90 2fbnA1 ILE 54 HG12 -0.11 0.18 -0.04 -0.04 1.49 1.48 2fbnA1 ILE 54 HG13 -0.08 0.05 -0.00 -0.04 1.21 1.13 2fbnA1 ILE 54 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 2fbnA1 ILE 54 HD13 -0.25 -0.01 -0.12 -0.04 0.88 0.46 2fbnA1 ASN 55 H -0.09 0.17 -0.05 -0.55 8.53 8.01 2fbnA1 ASN 55 HA -0.09 0.08 0.35 -0.75 4.76 4.36 2fbnA1 ASN 55 HB2 -0.10 -0.01 0.06 -0.04 2.88 2.79 2fbnA1 ASN 55 HB3 -0.08 0.04 0.00 -0.04 2.79 2.71 2fbnA1 ASN 55 HD21 -0.04 0.06 0.02 -0.04 7.03 7.04 2fbnA1 ASN 55 HD22 -0.06 0.01 0.03 -0.04 7.74 7.68 2fbnA1 GLU 56 H -0.24 0.10 -0.37 -0.55 8.60 7.55 2fbnA1 GLU 56 HA -0.39 0.05 0.41 -0.75 4.29 3.60 2fbnA1 GLU 56 HB2 -0.76 0.15 0.07 -0.04 2.09 1.51 2fbnA1 GLU 56 HB3 -2.03 0.02 -0.01 -0.04 1.99 -0.07 2fbnA1 GLU 56 HG2 -0.56 0.05 0.01 -0.04 2.34 1.80 2fbnA1 GLU 56 HG3 -0.41 0.01 -0.00 -0.04 2.34 1.89 2fbnA1 ALA 57 H -0.16 0.53 -0.15 -0.55 8.40 8.07 2fbnA1 ALA 57 HA -0.11 0.01 0.53 -0.75 4.34 4.01 2fbnA1 ALA 57 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 2fbnA1 ILE 58 H -0.10 0.61 -0.17 -0.55 8.25 8.04 2fbnA1 ILE 58 HA -0.01 -0.02 0.33 -0.75 4.18 3.73 2fbnA1 ILE 58 HB -0.11 0.16 0.16 -0.04 1.89 2.06 2fbnA1 ILE 58 HG12 -0.52 -0.05 -0.00 -0.04 1.49 0.88 2fbnA1 ILE 58 HG13 -0.14 0.11 0.03 -0.04 1.21 1.17 2fbnA1 ILE 58 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.65 2fbnA1 ILE 58 HD13 -0.26 -0.02 -0.15 -0.04 0.88 0.40 2fbnA1 VAL 59 H -0.12 0.48 -0.14 -0.55 8.24 7.92 2fbnA1 VAL 59 HA -0.03 -0.01 0.39 -0.75 4.13 3.73 2fbnA1 VAL 59 HB -0.13 0.15 0.16 -0.04 2.12 2.26 2fbnA1 VAL 59 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 2fbnA1 VAL 59 HG23 -0.07 0.05 0.05 -0.04 0.95 0.93 2fbnA1 LYS 60 H -0.13 0.45 -0.22 -0.55 8.42 7.98 2fbnA1 LYS 60 HA -0.02 -0.01 0.31 -0.75 4.32 3.84 2fbnA1 LYS 60 HB2 -0.23 0.06 0.18 -0.04 1.87 1.84 2fbnA1 LYS 60 HB3 -0.08 0.09 0.03 -0.04 1.79 1.79 2fbnA1 LYS 60 HG2 0.05 0.15 0.05 -0.04 1.46 1.66 2fbnA1 LYS 60 HG3 0.27 -0.01 -0.19 -0.04 1.46 1.49 2fbnA1 LYS 60 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2fbnA1 LYS 60 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 2fbnA1 LYS 60 HE2 0.21 0.01 -0.04 -0.04 2.99 3.13 2fbnA1 LYS 60 HE3 0.30 0.00 -0.05 -0.04 2.99 3.20 2fbnA1 TYR 61 H -0.24 0.65 0.01 -0.55 8.29 8.16 2fbnA1 TYR 61 HA -0.01 -0.02 0.44 -0.75 4.56 4.22 2fbnA1 TYR 61 HB2 -0.09 0.08 0.11 -0.04 3.06 3.13 2fbnA1 TYR 61 HB3 -0.06 -0.03 0.05 -0.04 2.98 2.89 2fbnA1 TYR 61 HD2 -0.07 -0.04 -0.08 -0.04 7.15 6.92 2fbnA1 TYR 61 HE2 -0.05 0.03 -0.10 -0.04 6.85 6.69 2fbnA1 LYS 62 H 0.05 0.62 -0.19 -0.55 8.42 8.35 2fbnA1 LYS 62 HA 0.06 -0.01 0.47 -0.75 4.32 4.09 2fbnA1 LYS 62 HB2 0.02 0.16 0.15 -0.04 1.87 2.15 2fbnA1 LYS 62 HB3 0.03 -0.06 -0.02 -0.04 1.79 1.69 2fbnA1 LYS 62 HG2 0.08 -0.06 -0.01 -0.04 1.46 1.43 2fbnA1 LYS 62 HG3 0.03 0.12 0.02 -0.04 1.46 1.59 2fbnA1 LYS 62 HD2 0.07 -0.00 -0.09 -0.04 1.69 1.63 2fbnA1 LYS 62 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.65 2fbnA1 LYS 62 HE2 0.21 -0.02 -0.04 -0.04 2.99 3.11 2fbnA1 LYS 62 HE3 0.26 -0.01 -0.05 -0.04 2.99 3.15 2fbnA1 GLU 63 H 0.01 0.68 -0.01 -0.55 8.60 8.74 2fbnA1 GLU 63 HA -0.06 -0.02 0.50 -0.75 4.29 3.95 2fbnA1 GLU 63 HB2 0.02 0.13 0.16 -0.04 2.09 2.36 2fbnA1 GLU 63 HB3 0.03 -0.06 -0.04 -0.04 1.99 1.88 2fbnA1 GLU 63 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 2fbnA1 GLU 63 HG3 -0.02 0.16 0.06 -0.04 2.34 2.50 2fbnA1 ALA 64 H 0.07 0.68 -0.14 -0.55 8.40 8.46 2fbnA1 ALA 64 HA 0.17 -0.03 0.48 -0.75 4.34 4.20 2fbnA1 ALA 64 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 2fbnA1 LEU 65 H 0.08 0.52 -0.13 -0.55 8.37 8.29 2fbnA1 LEU 65 HA 0.18 0.00 0.38 -0.75 4.35 4.15 2fbnA1 LEU 65 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 2fbnA1 LEU 65 HB3 0.10 -0.07 -0.02 -0.04 1.64 1.61 2fbnA1 LEU 65 HG 0.12 0.13 0.05 -0.04 1.64 1.89 2fbnA1 LEU 65 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.88 2fbnA1 LEU 65 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.00 2fbnA1 ASP 66 H -0.05 0.52 -0.26 -0.55 8.40 8.06 2fbnA1 ASP 66 HA -0.12 -0.04 0.43 -0.75 4.63 4.15 2fbnA1 ASP 66 HB2 -0.25 0.23 0.16 -0.04 2.71 2.82 2fbnA1 ASP 66 HB3 -0.25 -0.09 0.04 -0.04 2.70 2.36 2fbnA1 PHE 67 H -0.16 0.46 -0.36 -0.55 8.34 7.72 2fbnA1 PHE 67 HA -0.27 0.01 0.46 -0.75 4.62 4.07 2fbnA1 PHE 67 HB2 -0.67 0.27 0.15 -0.04 3.15 2.86 2fbnA1 PHE 67 HB3 -0.53 -0.10 0.07 -0.04 3.06 2.46 2fbnA1 PHE 67 HD2 -0.33 0.06 0.08 -0.04 7.28 7.05 2fbnA1 PHE 67 HE2 -1.05 -0.03 -0.12 -0.04 7.38 6.14 2fbnA1 PHE 67 HZ -0.27 -0.02 -0.08 -0.04 7.32 6.91 2fbnA1 PHE 68 H -0.15 0.52 -0.47 -0.55 8.34 7.69 2fbnA1 PHE 68 HA -0.23 0.14 0.69 -0.75 4.62 4.47 2fbnA1 PHE 68 HB2 -0.10 0.14 0.05 -0.04 3.15 3.21 2fbnA1 PHE 68 HB3 -0.26 -0.10 0.09 -0.04 3.06 2.74 2fbnA1 PHE 68 HD2 -0.21 0.02 -0.08 -0.04 7.28 6.97 2fbnA1 PHE 68 HE2 0.14 -0.06 -0.14 -0.04 7.38 7.28 2fbnA1 PHE 68 HZ 0.10 -0.04 -0.05 -0.04 7.32 7.29 2fbnA1 ILE 69 H -0.10 0.39 -0.23 -0.55 8.25 7.76 2fbnA1 ILE 69 HA -0.16 -0.05 0.50 -0.75 4.18 3.72 2fbnA1 ILE 69 HB -0.22 0.09 0.09 -0.04 1.89 1.81 2fbnA1 ILE 69 HG12 -0.14 -0.05 0.04 -0.04 1.49 1.29 2fbnA1 ILE 69 HG13 -0.12 0.06 0.14 -0.04 1.21 1.25 2fbnA1 ILE 69 HG23 -0.74 -0.02 -0.06 -0.04 0.93 0.07 2fbnA1 ILE 69 HD13 -0.14 -0.00 0.05 -0.04 0.88 0.75 2fbnA1 HIS 70 H -0.14 0.08 0.18 -0.55 8.41 7.99 2fbnA1 HIS 70 HA -0.03 -0.06 0.39 -0.75 4.63 4.17 2fbnA1 HIS 70 HB2 0.03 0.20 0.09 -0.04 3.26 3.53 2fbnA1 HIS 70 HB3 0.03 -0.04 0.18 -0.04 3.20 3.32 2fbnA1 HIS 70 HD2 -0.01 -0.02 0.08 -0.04 6.97 6.98 2fbnA1 HIS 70 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2fbnA1 THR 71 H -0.13 0.23 -0.09 -0.55 8.28 7.75 2fbnA1 THR 71 HA -0.23 0.18 0.83 -0.75 4.39 4.41 2fbnA1 THR 71 HB -2.42 -0.14 0.16 -0.04 4.32 1.89 2fbnA1 THR 71 HG23 -0.24 0.05 -0.23 -0.04 1.22 0.76 2fbnA1 GLU 72 H -0.03 0.10 -0.08 -0.55 8.60 8.04 2fbnA1 GLU 72 HA -0.08 0.13 0.37 -0.75 4.29 3.95 2fbnA1 GLU 72 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 2fbnA1 GLU 72 HB3 -0.00 0.06 0.05 -0.04 1.99 2.06 2fbnA1 GLU 72 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 2fbnA1 GLU 72 HG3 -0.04 0.03 0.05 -0.04 2.34 2.34 2fbnA1 GLU 73 H 0.08 0.03 -0.41 -0.55 8.60 7.75 2fbnA1 GLU 73 HA 0.09 0.24 0.58 -0.75 4.29 4.45 2fbnA1 GLU 73 HB2 0.13 -0.00 -0.03 -0.04 2.09 2.15 2fbnA1 GLU 73 HB3 0.08 0.02 0.09 -0.04 1.99 2.14 2fbnA1 GLU 73 HG2 0.05 0.04 -0.22 -0.04 2.34 2.17 2fbnA1 GLU 73 HG3 0.06 -0.07 -0.06 -0.04 2.34 2.23 2fbnA1 TRP 74 H 0.29 0.29 -0.39 -0.55 7.97 7.62 2fbnA1 TRP 74 HA 0.02 -0.04 0.55 -0.75 4.62 4.40 2fbnA1 TRP 74 HB2 0.01 0.22 0.06 -0.04 3.23 3.48 2fbnA1 TRP 74 HB3 0.01 -0.14 -0.03 -0.04 3.23 3.02 2fbnA1 TRP 74 HD1 0.05 -0.06 -0.06 -0.04 7.22 7.10 2fbnA1 TRP 74 HE1 0.09 0.08 0.05 -0.04 10.20 10.37 2fbnA1 TRP 74 HE3 -0.00 -0.04 -0.16 -0.04 7.59 7.35 2fbnA1 TRP 74 HZ2 0.16 0.07 0.05 -0.04 7.44 7.68 2fbnA1 TRP 74 HZ3 0.08 0.03 -0.08 -0.04 7.13 7.12 2fbnA1 TRP 74 HH2 0.31 0.02 0.01 -0.04 7.19 7.48 2fbnA1 ASP 75 H 0.06 -0.07 0.20 -0.55 8.40 8.04 2fbnA1 ASP 75 HA 0.09 0.23 0.61 -0.75 4.63 4.80 2fbnA1 ASP 75 HB2 0.03 -0.03 0.15 -0.04 2.71 2.83 2fbnA1 ASP 75 HB3 0.06 0.18 -0.14 -0.04 2.70 2.76 2fbnA1 ASP 76 H -0.03 0.00 0.13 -0.55 8.40 7.95 2fbnA1 ASP 76 HA -0.03 0.17 0.80 -0.75 4.63 4.82 2fbnA1 ASP 76 HB2 -0.14 0.10 0.16 -0.04 2.71 2.79 2fbnA1 ASP 76 HB3 -0.19 -0.03 0.22 -0.04 2.70 2.66 2fbnA1 GLN 77 H -0.00 0.28 0.17 -0.55 8.47 8.37 2fbnA1 GLN 77 HA 0.03 0.10 0.15 -0.75 4.36 3.89 2fbnA1 GLN 77 HB2 0.01 0.10 0.13 -0.04 2.15 2.35 2fbnA1 GLN 77 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2fbnA1 GLN 77 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.31 2fbnA1 GLN 77 HG3 0.02 0.04 0.04 -0.04 2.39 2.44 2fbnA1 GLN 77 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 2fbnA1 GLN 77 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2fbnA1 ILE 78 H -0.01 0.07 -0.20 -0.55 8.25 7.55 2fbnA1 ILE 78 HA -0.00 0.13 0.43 -0.75 4.18 3.98 2fbnA1 ILE 78 HB -0.03 -0.07 0.08 -0.04 1.89 1.83 2fbnA1 ILE 78 HG12 -0.01 0.07 0.03 -0.04 1.49 1.54 2fbnA1 ILE 78 HG13 -0.02 -0.08 0.05 -0.04 1.21 1.13 2fbnA1 ILE 78 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 2fbnA1 ILE 78 HD13 -0.03 0.02 0.02 -0.04 0.88 0.86 2fbnA1 LEU 79 H -0.03 0.07 -0.13 -0.55 8.37 7.74 2fbnA1 LEU 79 HA 0.07 0.07 0.47 -0.75 4.35 4.21 2fbnA1 LEU 79 HB2 -0.16 0.04 0.10 -0.04 1.64 1.57 2fbnA1 LEU 79 HB3 -0.08 0.06 -0.00 -0.04 1.64 1.58 2fbnA1 LEU 79 HG -0.15 -0.06 0.04 -0.04 1.64 1.43 2fbnA1 LEU 79 HD13 -0.46 0.01 -0.12 -0.04 0.93 0.32 2fbnA1 LEU 79 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 2fbnA1 LEU 80 H 0.11 0.57 -0.16 -0.55 8.37 8.34 2fbnA1 LEU 80 HA 0.20 0.05 0.41 -0.75 4.35 4.25 2fbnA1 LEU 80 HB2 0.07 0.04 0.02 -0.04 1.64 1.73 2fbnA1 LEU 80 HB3 0.06 0.03 -0.08 -0.04 1.64 1.61 2fbnA1 LEU 80 HG 0.21 -0.09 -0.23 -0.04 1.64 1.50 2fbnA1 LEU 80 HD13 0.08 0.02 -0.29 -0.04 0.93 0.70 2fbnA1 LEU 80 HD23 0.19 0.04 -0.10 -0.04 0.89 0.97 2fbnA1 ASP 81 H 0.04 0.55 -0.16 -0.55 8.40 8.29 2fbnA1 ASP 81 HA 0.01 0.04 0.42 -0.75 4.63 4.35 2fbnA1 ASP 81 HB2 0.01 0.09 0.19 -0.04 2.71 2.96 2fbnA1 ASP 81 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 2fbnA1 LYS 82 H 0.05 0.41 -0.15 -0.55 8.42 8.16 2fbnA1 LYS 82 HA 0.04 0.02 0.47 -0.75 4.32 4.10 2fbnA1 LYS 82 HB2 0.09 0.06 0.17 -0.04 1.87 2.15 2fbnA1 LYS 82 HB3 0.08 -0.03 0.02 -0.04 1.79 1.83 2fbnA1 LYS 82 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 2fbnA1 LYS 82 HG3 0.01 0.20 0.09 -0.04 1.46 1.73 2fbnA1 LYS 82 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.57 2fbnA1 LYS 82 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.58 2fbnA1 LYS 82 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2fbnA1 LYS 82 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2fbnA1 LYS 83 H 0.05 0.65 -0.10 -0.55 8.42 8.47 2fbnA1 LYS 83 HA -0.36 -0.01 0.38 -0.75 4.32 3.58 2fbnA1 LYS 83 HB2 -0.20 -0.02 0.10 -0.04 1.87 1.70 2fbnA1 LYS 83 HB3 -0.15 0.12 0.21 -0.04 1.79 1.92 2fbnA1 LYS 83 HG2 -0.62 -0.00 -0.26 -0.04 1.46 0.54 2fbnA1 LYS 83 HG3 -2.16 -0.04 -0.01 -0.04 1.46 -0.79 2fbnA1 LYS 83 HD2 -1.11 -0.01 -0.02 -0.04 1.69 0.51 2fbnA1 LYS 83 HD3 -0.42 -0.01 -0.01 -0.04 1.68 1.19 2fbnA1 LYS 83 HE2 -0.36 -0.00 -0.07 -0.04 2.99 2.51 2fbnA1 LYS 83 HE3 -0.50 -0.00 -0.04 -0.04 2.99 2.41 2fbnA1 LYS 84 H -0.07 0.64 -0.15 -0.55 8.42 8.28 2fbnA1 LYS 84 HA -0.10 0.00 0.36 -0.75 4.32 3.83 2fbnA1 LYS 84 HB2 -0.05 0.06 0.12 -0.04 1.87 1.96 2fbnA1 LYS 84 HB3 -0.02 0.09 0.18 -0.04 1.79 1.99 2fbnA1 LYS 84 HG2 -0.02 -0.06 -0.18 -0.04 1.46 1.16 2fbnA1 LYS 84 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.41 2fbnA1 LYS 84 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 2fbnA1 LYS 84 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2fbnA1 LYS 84 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 2fbnA1 LYS 84 HE3 -0.01 0.17 -0.02 -0.04 2.99 3.08 2fbnA1 ASN 85 H -0.00 0.52 -0.08 -0.55 8.53 8.42 2fbnA1 ASN 85 HA 0.01 -0.01 0.44 -0.75 4.76 4.45 2fbnA1 ASN 85 HB2 0.06 0.12 0.17 -0.04 2.88 3.18 2fbnA1 ASN 85 HB3 0.06 -0.06 0.04 -0.04 2.79 2.79 2fbnA1 ASN 85 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.95 2fbnA1 ASN 85 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 2fbnA1 ILE 86 H 0.06 0.58 -0.15 -0.55 8.25 8.20 2fbnA1 ILE 86 HA 0.12 -0.02 0.45 -0.75 4.18 3.98 2fbnA1 ILE 86 HB 0.26 0.12 0.11 -0.04 1.89 2.34 2fbnA1 ILE 86 HG12 0.33 -0.06 -0.01 -0.04 1.49 1.70 2fbnA1 ILE 86 HG13 0.24 0.02 0.04 -0.04 1.21 1.47 2fbnA1 ILE 86 HG23 0.30 -0.02 -0.19 -0.04 0.93 0.98 2fbnA1 ILE 86 HD13 0.34 -0.02 -0.08 -0.04 0.88 1.08 2fbnA1 GLU 87 H -0.03 0.73 -0.06 -0.55 8.60 8.70 2fbnA1 GLU 87 HA 0.08 -0.02 0.44 -0.75 4.29 4.04 2fbnA1 GLU 87 HB2 -0.08 0.11 0.15 -0.04 2.09 2.24 2fbnA1 GLU 87 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.86 2fbnA1 GLU 87 HG2 0.08 -0.07 0.00 -0.04 2.34 2.32 2fbnA1 GLU 87 HG3 -0.33 0.22 0.04 -0.04 2.34 2.23 2fbnA1 ILE 88 H -0.01 0.71 -0.05 -0.55 8.25 8.35 2fbnA1 ILE 88 HA -0.01 0.00 0.49 -0.75 4.18 3.91 2fbnA1 ILE 88 HB -0.00 0.11 0.17 -0.04 1.89 2.13 2fbnA1 ILE 88 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.45 2fbnA1 ILE 88 HG13 -0.02 0.11 0.07 -0.04 1.21 1.33 2fbnA1 ILE 88 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.73 2fbnA1 ILE 88 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 2fbnA1 SER 89 H -0.00 0.60 -0.12 -0.55 8.46 8.39 2fbnA1 SER 89 HA -0.08 -0.03 0.38 -0.75 4.49 4.01 2fbnA1 SER 89 HB2 -0.00 0.10 0.18 -0.04 3.95 4.19 2fbnA1 SER 89 HB3 -0.07 -0.06 0.00 -0.04 3.93 3.76 2fbnA1 CYS 90 H -0.03 0.73 -0.01 -0.55 8.50 8.65 2fbnA1 CYS 90 HA -0.38 -0.02 0.45 -0.75 4.58 3.88 2fbnA1 CYS 90 HB2 0.05 0.11 0.16 -0.04 2.97 3.25 2fbnA1 CYS 90 HB3 0.03 -0.02 -0.02 -0.04 2.97 2.92 2fbnA1 ASN 91 H -0.02 0.65 -0.15 -0.55 8.53 8.46 2fbnA1 ASN 91 HA 0.02 -0.00 0.51 -0.75 4.76 4.53 2fbnA1 ASN 91 HB2 0.03 0.16 0.12 -0.04 2.88 3.15 2fbnA1 ASN 91 HB3 0.09 0.12 0.03 -0.04 2.79 2.99 2fbnA1 ASN 91 HD21 0.08 -0.07 -0.03 -0.04 7.03 6.98 2fbnA1 ASN 91 HD22 0.04 0.30 -0.00 -0.04 7.74 8.04 2fbnA1 LEU 92 H -0.07 0.69 -0.10 -0.55 8.37 8.34 2fbnA1 LEU 92 HA -0.02 -0.02 0.46 -0.75 4.35 4.02 2fbnA1 LEU 92 HB2 -0.10 0.17 0.19 -0.04 1.64 1.86 2fbnA1 LEU 92 HB3 -0.07 -0.07 -0.06 -0.04 1.64 1.39 2fbnA1 LEU 92 HG -0.02 0.09 0.07 -0.04 1.64 1.74 2fbnA1 LEU 92 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2fbnA1 LEU 92 HD23 0.01 -0.05 -0.08 -0.04 0.89 0.73 2fbnA1 ASN 93 H -0.32 0.75 -0.07 -0.55 8.53 8.35 2fbnA1 ASN 93 HA -0.36 -0.02 0.39 -0.75 4.76 4.02 2fbnA1 ASN 93 HB2 -1.32 0.10 0.12 -0.04 2.88 1.74 2fbnA1 ASN 93 HB3 -0.86 -0.07 -0.00 -0.04 2.79 1.82 2fbnA1 ASN 93 HD21 -0.20 -0.06 -0.04 -0.04 7.03 6.69 2fbnA1 ASN 93 HD22 -0.52 -0.02 -0.07 -0.04 7.74 7.09 2fbnA1 LEU 94 H -0.35 0.67 -0.20 -0.55 8.37 7.95 2fbnA1 LEU 94 HA -0.24 -0.03 0.43 -0.75 4.35 3.77 2fbnA1 LEU 94 HB2 -0.28 0.13 0.16 -0.04 1.64 1.61 2fbnA1 LEU 94 HB3 -0.43 -0.07 -0.03 -0.04 1.64 1.07 2fbnA1 LEU 94 HG -0.17 0.06 0.03 -0.04 1.64 1.52 2fbnA1 LEU 94 HD13 -0.31 -0.01 -0.17 -0.04 0.93 0.39 2fbnA1 LEU 94 HD23 -0.15 -0.00 0.02 -0.04 0.89 0.72 2fbnA1 ALA 95 H -0.02 0.56 -0.29 -0.55 8.40 8.12 2fbnA1 ALA 95 HA 0.21 -0.04 0.43 -0.75 4.34 4.17 2fbnA1 ALA 95 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 2fbnA1 THR 96 H -0.01 0.58 -0.10 -0.55 8.28 8.20 2fbnA1 THR 96 HA 0.11 -0.02 0.45 -0.75 4.39 4.18 2fbnA1 THR 96 HB -0.03 0.14 0.14 -0.04 4.32 4.53 2fbnA1 THR 96 HG23 0.28 -0.02 -0.07 -0.04 1.22 1.38 2fbnA1 CYS 97 H 0.01 0.65 -0.12 -0.55 8.50 8.49 2fbnA1 CYS 97 HA 0.13 -0.02 0.33 -0.75 4.58 4.27 2fbnA1 CYS 97 HB2 -0.26 0.11 0.18 -0.04 2.97 2.95 2fbnA1 CYS 97 HB3 -0.18 -0.07 -0.02 -0.04 2.97 2.66 2fbnA1 TYR 98 H 0.00 0.72 -0.15 -0.55 8.29 8.31 2fbnA1 TYR 98 HA -0.02 -0.02 0.38 -0.75 4.56 4.15 2fbnA1 TYR 98 HB2 0.03 0.11 0.07 -0.04 3.06 3.24 2fbnA1 TYR 98 HB3 -0.01 0.08 0.02 -0.04 2.98 3.03 2fbnA1 TYR 98 HD2 -0.00 0.01 -0.18 -0.04 7.15 6.94 2fbnA1 TYR 98 HE2 -0.14 0.00 -0.06 -0.04 6.85 6.61 2fbnA1 ASN 99 H 0.16 0.68 -0.08 -0.55 8.53 8.75 2fbnA1 ASN 99 HA 0.17 -0.03 0.51 -0.75 4.76 4.66 2fbnA1 ASN 99 HB2 0.15 0.11 0.17 -0.04 2.88 3.27 2fbnA1 ASN 99 HB3 0.19 -0.03 -0.03 -0.04 2.79 2.89 2fbnA1 ASN 99 HD21 0.08 0.16 0.06 -0.04 7.03 7.28 2fbnA1 ASN 99 HD22 0.09 -0.04 -0.03 -0.04 7.74 7.72 2fbnA1 LYS 100 H 0.09 0.65 -0.11 -0.55 8.42 8.50 2fbnA1 LYS 100 HA 0.04 0.02 0.45 -0.75 4.32 4.07 2fbnA1 LYS 100 HB2 0.05 0.14 0.21 -0.04 1.87 2.22 2fbnA1 LYS 100 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.71 2fbnA1 LYS 100 HG2 0.04 -0.04 0.04 -0.04 1.46 1.46 2fbnA1 LYS 100 HG3 0.11 0.04 0.05 -0.04 1.46 1.62 2fbnA1 LYS 100 HD2 0.20 -0.03 -0.15 -0.04 1.69 1.67 2fbnA1 LYS 100 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.52 2fbnA1 LYS 100 HE2 0.15 -0.03 -0.03 -0.04 2.99 3.04 2fbnA1 LYS 100 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.81 2fbnA1 ASN 101 H 0.01 0.50 -0.11 -0.55 8.53 8.39 2fbnA1 ASN 101 HA -0.03 0.09 0.52 -0.75 4.76 4.59 2fbnA1 ASN 101 HB2 0.05 0.03 0.10 -0.04 2.88 3.02 2fbnA1 ASN 101 HB3 0.01 -0.04 0.09 -0.04 2.79 2.81 2fbnA1 ASN 101 HD21 -0.03 -0.14 -0.08 -0.04 7.03 6.73 2fbnA1 ASN 101 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.67 2fbnA1 LYS 102 H -0.14 0.34 -0.79 -0.55 8.42 7.28 2fbnA1 LYS 102 HA -0.89 0.04 0.28 -0.75 4.32 3.00 2fbnA1 LYS 102 HB2 -0.15 0.10 0.11 -0.04 1.87 1.89 2fbnA1 LYS 102 HB3 -0.23 -0.08 0.20 -0.04 1.79 1.64 2fbnA1 LYS 102 HG2 -0.07 0.08 0.02 -0.04 1.46 1.45 2fbnA1 LYS 102 HG3 -0.08 0.07 -0.27 -0.04 1.46 1.15 2fbnA1 LYS 102 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 2fbnA1 LYS 102 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 2fbnA1 LYS 102 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 2fbnA1 LYS 102 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 2fbnA1 ASP 103 H -0.19 0.53 -0.23 -0.55 8.40 7.96 2fbnA1 ASP 103 HA -0.18 0.18 0.87 -0.75 4.63 4.74 2fbnA1 ASP 103 HB2 -0.03 0.12 -0.02 -0.04 2.71 2.75 2fbnA1 ASP 103 HB3 0.02 -0.07 0.15 -0.04 2.70 2.76 2fbnA1 TYR 104 H -0.17 0.34 -0.09 -0.55 8.29 7.82 2fbnA1 TYR 104 HA 0.03 0.02 0.11 -0.75 4.56 3.97 2fbnA1 TYR 104 HB2 0.16 0.07 0.06 -0.04 3.06 3.30 2fbnA1 TYR 104 HB3 0.12 0.09 0.03 -0.04 2.98 3.18 2fbnA1 TYR 104 HD2 0.18 -0.03 -0.09 -0.04 7.15 7.17 2fbnA1 TYR 104 HE2 0.04 0.04 0.01 -0.04 6.85 6.89 2fbnA1 PRO 105 HA -0.27 0.07 0.44 -0.51 4.44 4.17 2fbnA1 PRO 105 HB2 -0.20 0.01 -0.02 -0.04 2.28 2.03 2fbnA1 PRO 105 HB3 -0.25 0.06 0.04 -0.04 2.02 1.82 2fbnA1 PRO 105 HG2 -0.24 0.09 0.04 -0.04 2.03 1.88 2fbnA1 PRO 105 HG3 -1.17 0.08 0.05 -0.04 2.03 0.95 2fbnA1 PRO 105 HD2 -0.15 0.06 -0.06 -0.04 3.68 3.49 2fbnA1 PRO 105 HD3 -0.19 0.14 0.13 -0.04 3.65 3.69 2fbnA1 LYS 106 H -0.24 0.21 -0.33 -0.55 8.42 7.50 2fbnA1 LYS 106 HA -0.22 0.05 0.48 -0.75 4.32 3.87 2fbnA1 LYS 106 HB2 -0.95 0.14 0.06 -0.04 1.87 1.08 2fbnA1 LYS 106 HB3 -1.35 -0.01 -0.00 -0.04 1.79 0.39 2fbnA1 LYS 106 HG2 -0.29 0.00 -0.03 -0.04 1.46 1.10 2fbnA1 LYS 106 HG3 -0.31 -0.03 -0.02 -0.04 1.46 1.06 2fbnA1 LYS 106 HD2 -0.46 0.03 -0.01 -0.04 1.69 1.21 2fbnA1 LYS 106 HD3 -0.48 -0.00 -0.02 -0.04 1.68 1.14 2fbnA1 LYS 106 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 2fbnA1 LYS 106 HE3 -0.11 -0.01 -0.03 -0.04 2.99 2.80 2fbnA1 ALA 107 H -0.04 0.47 -0.14 -0.55 8.40 8.14 2fbnA1 ALA 107 HA 0.23 -0.00 0.49 -0.75 4.34 4.30 2fbnA1 ALA 107 HB3 0.19 0.01 0.01 -0.04 1.41 1.58 2fbnA1 ILE 108 H 0.01 0.69 -0.13 -0.55 8.25 8.27 2fbnA1 ILE 108 HA 0.01 -0.02 0.40 -0.75 4.18 3.81 2fbnA1 ILE 108 HB -0.08 0.14 0.15 -0.04 1.89 2.05 2fbnA1 ILE 108 HG12 0.03 -0.05 -0.04 -0.04 1.49 1.40 2fbnA1 ILE 108 HG13 0.06 0.12 -0.05 -0.04 1.21 1.29 2fbnA1 ILE 108 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2fbnA1 ILE 108 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.72 2fbnA1 ASP 109 H -0.09 0.51 -0.24 -0.55 8.40 8.04 2fbnA1 ASP 109 HA -0.13 -0.00 0.31 -0.75 4.63 4.06 2fbnA1 ASP 109 HB2 -0.17 0.04 0.12 -0.04 2.71 2.66 2fbnA1 ASP 109 HB3 -0.25 0.13 0.19 -0.04 2.70 2.73 2fbnA1 HIS 110 H 0.04 0.53 -0.12 -0.55 8.41 8.32 2fbnA1 HIS 110 HA 0.01 0.02 0.43 -0.75 4.63 4.34 2fbnA1 HIS 110 HB2 0.11 0.04 0.07 -0.04 3.26 3.45 2fbnA1 HIS 110 HB3 0.05 0.10 0.11 -0.04 3.20 3.42 2fbnA1 HIS 110 HD2 0.08 0.21 -0.02 -0.04 6.97 7.20 2fbnA1 HIS 110 HE1 0.07 0.00 -0.06 -0.04 7.75 7.72 2fbnA1 ALA 111 H 0.09 0.70 -0.02 -0.55 8.40 8.62 2fbnA1 ALA 111 HA 0.04 -0.03 0.45 -0.75 4.34 4.05 2fbnA1 ALA 111 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2fbnA1 SER 112 H -0.01 0.61 -0.28 -0.55 8.46 8.23 2fbnA1 SER 112 HA -0.02 -0.04 0.34 -0.75 4.49 4.01 2fbnA1 SER 112 HB2 -0.06 0.17 0.13 -0.04 3.95 4.14 2fbnA1 SER 112 HB3 -0.05 -0.08 0.01 -0.04 3.93 3.78 2fbnA1 LYS 113 H -0.04 0.47 -0.20 -0.55 8.42 8.10 2fbnA1 LYS 113 HA -0.03 0.01 0.45 -0.75 4.32 4.00 2fbnA1 LYS 113 HB2 -0.00 0.13 0.16 -0.04 1.87 2.11 2fbnA1 LYS 113 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.68 2fbnA1 LYS 113 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.32 2fbnA1 LYS 113 HG3 -0.10 0.17 0.05 -0.04 1.46 1.53 2fbnA1 LYS 113 HD2 -0.22 -0.02 -0.10 -0.04 1.69 1.31 2fbnA1 LYS 113 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.55 2fbnA1 LYS 113 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 2fbnA1 LYS 113 HE3 -0.17 0.01 -0.07 -0.04 2.99 2.72 2fbnA1 VAL 114 H 0.01 0.46 -0.22 -0.55 8.24 7.94 2fbnA1 VAL 114 HA -0.00 0.04 0.48 -0.75 4.13 3.90 2fbnA1 VAL 114 HB 0.01 0.14 0.15 -0.04 2.12 2.37 2fbnA1 VAL 114 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.86 2fbnA1 VAL 114 HG23 0.01 0.07 0.01 -0.04 0.95 1.00 2fbnA1 LEU 115 H -0.00 0.43 -0.21 -0.55 8.37 8.04 2fbnA1 LEU 115 HA -0.00 0.12 0.22 -0.75 4.35 3.93 2fbnA1 LEU 115 HB2 -0.01 0.16 0.10 -0.04 1.64 1.86 2fbnA1 LEU 115 HB3 -0.00 -0.07 -0.00 -0.04 1.64 1.52 2fbnA1 LEU 115 HG 0.01 0.09 -0.03 -0.04 1.64 1.67 2fbnA1 LEU 115 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 2fbnA1 LEU 115 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2fbnA1 LYS 116 H -0.02 0.44 -0.27 -0.55 8.42 8.03 2fbnA1 LYS 116 HA -0.02 0.01 0.46 -0.75 4.32 4.02 2fbnA1 LYS 116 HB2 -0.02 0.13 0.08 -0.04 1.87 2.02 2fbnA1 LYS 116 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.70 2fbnA1 LYS 116 HG2 -0.02 -0.06 -0.00 -0.04 1.46 1.33 2fbnA1 LYS 116 HG3 -0.03 0.30 0.02 -0.04 1.46 1.71 2fbnA1 LYS 116 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 2fbnA1 LYS 116 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 2fbnA1 LYS 116 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.82 2fbnA1 LYS 116 HE3 -0.04 -0.01 -0.08 -0.04 2.99 2.82 2fbnA1 ILE 117 H -0.01 0.32 -0.44 -0.55 8.25 7.56 2fbnA1 ILE 117 HA -0.02 0.08 0.59 -0.75 4.18 4.08 2fbnA1 ILE 117 HB -0.02 0.11 0.13 -0.04 1.89 2.07 2fbnA1 ILE 117 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 2fbnA1 ILE 117 HG13 -0.03 0.06 -0.04 -0.04 1.21 1.16 2fbnA1 ILE 117 HG23 -0.03 -0.03 -0.05 -0.04 0.93 0.78 2fbnA1 ILE 117 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.71 2fbnA1 ASP 118 H -0.01 0.45 -0.12 -0.55 8.40 8.17 2fbnA1 ASP 118 HA -0.01 0.11 0.77 -0.75 4.63 4.76 2fbnA1 ASP 118 HB2 -0.01 0.02 -0.17 -0.04 2.71 2.52 2fbnA1 ASP 118 HB3 -0.00 -0.03 0.10 -0.04 2.70 2.73 2fbnA1 LYS 119 H -0.00 0.16 -0.02 -0.55 8.42 8.00 2fbnA1 LYS 119 HA -0.00 0.12 0.44 -0.75 4.32 4.12 2fbnA1 LYS 119 HB2 -0.00 0.10 0.09 -0.04 1.87 2.01 2fbnA1 LYS 119 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.81 2fbnA1 LYS 119 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 2fbnA1 LYS 119 HG3 0.00 -0.09 0.04 -0.04 1.46 1.36 2fbnA1 LYS 119 HD2 -0.00 0.05 0.00 -0.04 1.69 1.70 2fbnA1 LYS 119 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2fbnA1 LYS 119 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2fbnA1 LYS 119 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2fbnA1 ASN 120 H 0.01 0.13 0.18 -0.55 8.53 8.30 2fbnA1 ASN 120 HA 0.01 -0.00 0.27 -0.75 4.76 4.28 2fbnA1 ASN 120 HB2 0.00 0.22 -0.09 -0.04 2.88 2.98 2fbnA1 ASN 120 HB3 0.00 -0.02 0.14 -0.04 2.79 2.87 2fbnA1 ASN 120 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 2fbnA1 ASN 120 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 2fbnA1 ASN 121 H 0.01 0.46 -0.36 -0.55 8.53 8.10 2fbnA1 ASN 121 HA 0.01 0.05 0.51 -0.75 4.76 4.58 2fbnA1 ASN 121 HB2 0.00 0.27 0.09 -0.04 2.88 3.20 2fbnA1 ASN 121 HB3 0.01 -0.08 0.09 -0.04 2.79 2.77 2fbnA1 ASN 121 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.98 2fbnA1 ASN 121 HD22 0.00 0.12 0.02 -0.04 7.74 7.84 2fbnA1 VAL 122 H 0.01 0.20 0.22 -0.55 8.24 8.12 2fbnA1 VAL 122 HA 0.03 0.12 0.26 -0.75 4.13 3.78 2fbnA1 VAL 122 HB 0.00 -0.05 0.12 -0.04 2.12 2.15 2fbnA1 VAL 122 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 2fbnA1 VAL 122 HG23 -0.00 0.05 0.08 -0.04 0.95 1.04 2fbnA1 LYS 123 H 0.03 0.12 -0.09 -0.55 8.42 7.93 2fbnA1 LYS 123 HA 0.10 0.09 0.45 -0.75 4.32 4.21 2fbnA1 LYS 123 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 2fbnA1 LYS 123 HB3 0.05 0.05 -0.01 -0.04 1.79 1.84 2fbnA1 LYS 123 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 2fbnA1 LYS 123 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 2fbnA1 LYS 123 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2fbnA1 LYS 123 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 2fbnA1 LYS 123 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2fbnA1 LYS 123 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2fbnA1 ALA 124 H 0.04 0.10 -0.35 -0.55 8.40 7.65 2fbnA1 ALA 124 HA 0.05 0.04 0.43 -0.75 4.34 4.11 2fbnA1 ALA 124 HB3 0.02 0.08 0.06 -0.04 1.41 1.53 2fbnA1 LEU 125 H 0.05 0.57 -0.15 -0.55 8.37 8.30 2fbnA1 LEU 125 HA 0.04 0.02 0.41 -0.75 4.35 4.06 2fbnA1 LEU 125 HB2 0.06 0.07 0.10 -0.04 1.64 1.83 2fbnA1 LEU 125 HB3 0.06 0.07 -0.02 -0.04 1.64 1.71 2fbnA1 LEU 125 HG 0.03 -0.02 -0.04 -0.04 1.64 1.56 2fbnA1 LEU 125 HD13 0.03 0.01 -0.13 -0.04 0.93 0.79 2fbnA1 LEU 125 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 2fbnA1 TYR 126 H 0.18 0.54 -0.28 -0.55 8.29 8.18 2fbnA1 TYR 126 HA 0.04 0.01 0.33 -0.75 4.56 4.20 2fbnA1 TYR 126 HB2 0.03 0.01 0.08 -0.04 3.06 3.13 2fbnA1 TYR 126 HB3 0.03 0.12 0.19 -0.04 2.98 3.28 2fbnA1 TYR 126 HD2 0.05 0.02 -0.04 -0.04 7.15 7.14 2fbnA1 TYR 126 HE2 0.06 0.06 -0.10 -0.04 6.85 6.83 2fbnA1 LYS 127 H 0.09 0.60 -0.05 -0.55 8.42 8.50 2fbnA1 LYS 127 HA -0.21 0.01 0.34 -0.75 4.32 3.71 2fbnA1 LYS 127 HB2 0.04 0.03 0.13 -0.04 1.87 2.04 2fbnA1 LYS 127 HB3 0.04 -0.04 -0.04 -0.04 1.79 1.72 2fbnA1 LYS 127 HG2 0.10 -0.03 -0.03 -0.04 1.46 1.47 2fbnA1 LYS 127 HG3 0.19 0.12 0.09 -0.04 1.46 1.82 2fbnA1 LYS 127 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.58 2fbnA1 LYS 127 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 2fbnA1 LYS 127 HE2 0.10 -0.06 -0.06 -0.04 2.99 2.93 2fbnA1 LYS 127 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.87 2fbnA1 LEU 128 H 0.01 0.74 -0.17 -0.55 8.37 8.41 2fbnA1 LEU 128 HA 0.02 -0.01 0.46 -0.75 4.35 4.06 2fbnA1 LEU 128 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 2fbnA1 LEU 128 HB3 0.01 0.12 0.12 -0.04 1.64 1.85 2fbnA1 LEU 128 HG -0.00 -0.03 -0.26 -0.04 1.64 1.31 2fbnA1 LEU 128 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 2fbnA1 LEU 128 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2fbnA1 GLY 129 H -0.02 0.68 -0.19 -0.55 8.43 8.36 2fbnA1 GLY 129 HA2 -0.00 -0.05 0.45 -0.51 4.01 3.89 2fbnA1 GLY 129 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 2fbnA1 VAL 130 H -0.23 0.67 -0.08 -0.55 8.24 8.05 2fbnA1 VAL 130 HA -0.18 0.01 0.39 -0.75 4.13 3.59 2fbnA1 VAL 130 HB -0.16 0.09 0.14 -0.04 2.12 2.15 2fbnA1 VAL 130 HG13 0.21 -0.01 -0.11 -0.04 0.97 1.02 2fbnA1 VAL 130 HG23 -0.53 0.03 0.01 -0.04 0.95 0.42 2fbnA1 ALA 131 H 0.01 0.54 -0.22 -0.55 8.40 8.18 2fbnA1 ALA 131 HA 0.12 0.01 0.25 -0.75 4.34 3.98 2fbnA1 ALA 131 HB3 0.16 0.03 0.05 -0.04 1.41 1.60 2fbnA1 ASN 132 H 0.04 0.70 -0.08 -0.55 8.53 8.65 2fbnA1 ASN 132 HA 0.29 -0.04 0.46 -0.75 4.76 4.71 2fbnA1 ASN 132 HB2 0.04 0.17 0.16 -0.04 2.88 3.21 2fbnA1 ASN 132 HB3 0.13 0.05 0.01 -0.04 2.79 2.93 2fbnA1 ASN 132 HD21 -0.05 -0.04 -0.09 -0.04 7.03 6.81 2fbnA1 ASN 132 HD22 0.01 0.00 -0.23 -0.04 7.74 7.48 2fbnA1 MET 133 H -0.07 0.65 -0.25 -0.55 8.47 8.26 2fbnA1 MET 133 HA -0.09 -0.06 0.17 -0.75 4.52 3.79 2fbnA1 MET 133 HB2 -0.17 -0.04 0.06 -0.04 2.15 1.96 2fbnA1 MET 133 HB3 -0.36 0.15 0.19 -0.04 2.03 1.98 2fbnA1 MET 133 HG2 -0.59 0.04 -0.33 -0.04 2.63 1.72 2fbnA1 MET 133 HG3 -0.24 -0.06 -0.06 -0.04 2.56 2.16 2fbnA1 MET 133 HE3 -0.66 -0.01 0.01 -0.04 2.10 1.40 2fbnA1 TYR 134 H -0.28 0.57 -0.04 -0.55 8.29 7.99 2fbnA1 TYR 134 HA -0.20 0.06 0.37 -0.75 4.56 4.04 2fbnA1 TYR 134 HB2 -1.36 0.04 0.11 -0.04 3.06 1.81 2fbnA1 TYR 134 HB3 -0.86 -0.01 0.05 -0.04 2.98 2.12 2fbnA1 TYR 134 HD2 -0.18 0.03 -0.00 -0.04 7.15 6.96 2fbnA1 TYR 134 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 2fbnA1 PHE 135 H 0.05 0.40 -0.34 -0.55 8.34 7.90 2fbnA1 PHE 135 HA 0.03 0.11 0.62 -0.75 4.62 4.63 2fbnA1 PHE 135 HB2 0.16 0.00 0.06 -0.04 3.15 3.34 2fbnA1 PHE 135 HB3 0.10 -0.04 0.04 -0.04 3.06 3.11 2fbnA1 PHE 135 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.20 2fbnA1 PHE 135 HE2 0.04 -0.00 0.02 -0.04 7.38 7.39 2fbnA1 PHE 135 HZ 0.03 -0.01 0.02 -0.04 7.32 7.32 2fbnA1 GLY 136 H -0.04 0.38 -0.32 -0.55 8.43 7.90 2fbnA1 GLY 136 HA2 -0.14 0.06 0.27 -0.51 4.01 3.69 2fbnA1 GLY 136 HA3 -0.30 0.18 0.84 -0.51 4.01 4.21 2fbnA1 PHE 137 H 0.09 0.45 0.01 -0.55 8.34 8.33 2fbnA1 PHE 137 HA 0.02 0.11 0.70 -0.75 4.62 4.69 2fbnA1 PHE 137 HB2 0.06 0.03 0.20 -0.04 3.15 3.40 2fbnA1 PHE 137 HB3 0.03 -0.14 0.15 -0.04 3.06 3.06 2fbnA1 PHE 137 HD2 0.13 -0.02 0.00 -0.04 7.28 7.35 2fbnA1 PHE 137 HE2 0.14 0.00 -0.04 -0.04 7.38 7.45 2fbnA1 PHE 137 HZ 0.16 0.01 -0.03 -0.04 7.32 7.42 2fbnA1 LEU 138 H 0.02 0.54 -0.15 -0.55 8.37 8.24 2fbnA1 LEU 138 HA -0.01 0.07 0.15 -0.75 4.35 3.80 2fbnA1 LEU 138 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 2fbnA1 LEU 138 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.54 2fbnA1 LEU 138 HG -0.06 0.13 -0.04 -0.04 1.64 1.62 2fbnA1 LEU 138 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 2fbnA1 LEU 138 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 2fbnA1 GLU 139 H 0.04 0.16 -0.03 -0.55 8.60 8.22 2fbnA1 GLU 139 HA 0.01 0.12 0.44 -0.75 4.29 4.11 2fbnA1 GLU 139 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 2fbnA1 GLU 139 HB3 0.01 0.05 0.02 -0.04 1.99 2.04 2fbnA1 GLU 139 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 2fbnA1 GLU 139 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2fbnA1 GLU 140 H 0.08 0.08 -0.25 -0.55 8.60 7.96 2fbnA1 GLU 140 HA 0.02 0.05 0.41 -0.75 4.29 4.02 2fbnA1 GLU 140 HB2 0.10 0.15 0.07 -0.04 2.09 2.37 2fbnA1 GLU 140 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.90 2fbnA1 GLU 140 HG2 -0.14 0.04 0.00 -0.04 2.34 2.20 2fbnA1 GLU 140 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 2fbnA1 ALA 141 H 0.06 0.65 -0.16 -0.55 8.40 8.41 2fbnA1 ALA 141 HA 0.03 -0.02 0.40 -0.75 4.34 3.99 2fbnA1 ALA 141 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2fbnA1 LYS 142 H 0.02 0.57 -0.22 -0.55 8.42 8.23 2fbnA1 LYS 142 HA 0.08 -0.01 0.38 -0.75 4.32 4.02 2fbnA1 LYS 142 HB2 -0.03 0.07 0.08 -0.04 1.87 1.94 2fbnA1 LYS 142 HB3 0.02 0.12 0.14 -0.04 1.79 2.03 2fbnA1 LYS 142 HG2 0.12 -0.02 -0.16 -0.04 1.46 1.37 2fbnA1 LYS 142 HG3 0.05 -0.04 0.03 -0.04 1.46 1.46 2fbnA1 LYS 142 HD2 -0.07 0.00 -0.04 -0.04 1.69 1.55 2fbnA1 LYS 142 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2fbnA1 LYS 142 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2fbnA1 LYS 142 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 2fbnA1 GLU 143 H 0.06 0.47 -0.21 -0.55 8.60 8.38 2fbnA1 GLU 143 HA 0.11 0.02 0.46 -0.75 4.29 4.12 2fbnA1 GLU 143 HB2 0.04 0.14 0.17 -0.04 2.09 2.40 2fbnA1 GLU 143 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 2fbnA1 GLU 143 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2fbnA1 GLU 143 HG3 0.02 0.19 0.05 -0.04 2.34 2.56 2fbnA1 ASN 144 H 0.07 0.56 -0.06 -0.55 8.53 8.55 2fbnA1 ASN 144 HA 0.06 -0.01 0.35 -0.75 4.76 4.41 2fbnA1 ASN 144 HB2 0.05 0.06 0.14 -0.04 2.88 3.09 2fbnA1 ASN 144 HB3 0.04 0.07 0.04 -0.04 2.79 2.90 2fbnA1 ASN 144 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 2fbnA1 ASN 144 HD22 0.03 -0.06 -0.02 -0.04 7.74 7.64 2fbnA1 LEU 145 H 0.14 0.67 -0.16 -0.55 8.37 8.48 2fbnA1 LEU 145 HA 0.15 -0.02 0.33 -0.75 4.35 4.05 2fbnA1 LEU 145 HB2 0.30 0.12 0.10 -0.04 1.64 2.11 2fbnA1 LEU 145 HB3 0.31 -0.05 -0.01 -0.04 1.64 1.85 2fbnA1 LEU 145 HG 0.07 0.03 0.02 -0.04 1.64 1.72 2fbnA1 LEU 145 HD13 0.03 -0.01 -0.34 -0.04 0.93 0.57 2fbnA1 LEU 145 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.95 2fbnA1 TYR 146 H 0.32 0.71 -0.05 -0.55 8.29 8.72 2fbnA1 TYR 146 HA -0.29 0.00 0.46 -0.75 4.56 3.98 2fbnA1 TYR 146 HB2 0.17 0.06 0.14 -0.04 3.06 3.39 2fbnA1 TYR 146 HB3 0.05 0.06 0.15 -0.04 2.98 3.20 2fbnA1 TYR 146 HD2 -0.13 0.01 -0.10 -0.04 7.15 6.89 2fbnA1 TYR 146 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.72 2fbnA1 LYS 147 H 0.15 0.57 -0.25 -0.55 8.42 8.34 2fbnA1 LYS 147 HA 0.01 0.02 0.41 -0.75 4.32 4.01 2fbnA1 LYS 147 HB2 0.09 0.06 0.12 -0.04 1.87 2.09 2fbnA1 LYS 147 HB3 0.06 0.12 0.15 -0.04 1.79 2.07 2fbnA1 LYS 147 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 2fbnA1 LYS 147 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 2fbnA1 LYS 147 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 2fbnA1 LYS 147 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 2fbnA1 LYS 147 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2fbnA1 LYS 147 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 2fbnA1 ALA 148 H 0.04 0.58 -0.09 -0.55 8.40 8.38 2fbnA1 ALA 148 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 2fbnA1 ALA 148 HB3 0.09 -0.00 0.04 -0.04 1.41 1.49 2fbnA1 ALA 149 H -0.08 0.71 -0.18 -0.55 8.40 8.30 2fbnA1 ALA 149 HA -0.10 0.03 0.32 -0.75 4.34 3.85 2fbnA1 ALA 149 HB3 -0.24 0.01 0.01 -0.04 1.41 1.15 2fbnA1 SER 150 H -0.26 0.50 -0.26 -0.55 8.46 7.89 2fbnA1 SER 150 HA -0.21 0.00 0.46 -0.75 4.49 3.98 2fbnA1 SER 150 HB2 -0.16 0.12 0.18 -0.04 3.95 4.05 2fbnA1 SER 150 HB3 -0.14 -0.08 0.02 -0.04 3.93 3.70 2fbnA1 LEU 151 H -0.08 0.42 -0.23 -0.55 8.37 7.94 2fbnA1 LEU 151 HA -0.04 0.05 0.61 -0.75 4.35 4.22 2fbnA1 LEU 151 HB2 -0.03 0.06 0.14 -0.04 1.64 1.77 2fbnA1 LEU 151 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.56 2fbnA1 LEU 151 HG -0.03 0.17 0.05 -0.04 1.64 1.79 2fbnA1 LEU 151 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.84 2fbnA1 LEU 151 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2fbnA1 ASN 152 H -0.06 0.46 -0.21 -0.55 8.53 8.17 2fbnA1 ASN 152 HA -0.04 0.16 0.87 -0.75 4.76 4.99 2fbnA1 ASN 152 HB2 -0.05 0.10 0.17 -0.04 2.88 3.06 2fbnA1 ASN 152 HB3 -0.05 -0.18 0.20 -0.04 2.79 2.71 2fbnA1 ASN 152 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.95 2fbnA1 ASN 152 HD22 -0.05 -0.09 0.02 -0.04 7.74 7.59 2fbnA1 PRO 153 HA -0.09 0.19 0.33 -0.51 4.44 4.36 2fbnA1 PRO 153 HB2 -0.06 -0.05 -0.00 -0.04 2.28 2.13 2fbnA1 PRO 153 HB3 -0.09 0.08 0.10 -0.04 2.02 2.07 2fbnA1 PRO 153 HG2 -0.04 -0.06 0.03 -0.04 2.03 1.91 2fbnA1 PRO 153 HG3 -0.06 0.10 0.04 -0.04 2.03 2.07 2fbnA1 PRO 153 HD2 -0.04 0.01 0.06 -0.04 3.68 3.67 2fbnA1 PRO 153 HD3 -0.06 0.30 -0.43 -0.04 3.65 3.42 2fbnA1 ASN 154 H -0.04 0.09 -0.28 -0.55 8.53 7.75 2fbnA1 ASN 154 HA -0.03 0.26 0.93 -0.75 4.76 5.17 2fbnA1 ASN 154 HB2 -0.03 -0.01 0.04 -0.04 2.88 2.84 2fbnA1 ASN 154 HB3 -0.02 -0.04 0.14 -0.04 2.79 2.83 2fbnA1 ASN 154 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2fbnA1 ASN 154 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 2fbnA1 ASN 155 H -0.05 0.55 -0.19 -0.55 8.53 8.29 2fbnA1 ASN 155 HA -0.05 0.05 0.68 -0.75 4.76 4.69 2fbnA1 ASN 155 HB2 -0.07 0.05 0.11 -0.04 2.88 2.93 2fbnA1 ASN 155 HB3 -0.08 0.13 0.20 -0.04 2.79 3.00 2fbnA1 ASN 155 HD21 -0.13 -0.00 0.01 -0.04 7.03 6.87 2fbnA1 ASN 155 HD22 -0.08 0.08 0.03 -0.04 7.74 7.72 2fbnA1 LEU 156 H -0.04 0.20 0.23 -0.55 8.37 8.22 2fbnA1 LEU 156 HA -0.01 0.14 0.34 -0.75 4.35 4.07 2fbnA1 LEU 156 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 2fbnA1 LEU 156 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 2fbnA1 LEU 156 HG -0.01 0.12 0.12 -0.04 1.64 1.82 2fbnA1 LEU 156 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2fbnA1 LEU 156 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2fbnA1 ASP 157 H -0.07 0.09 -0.04 -0.55 8.40 7.83 2fbnA1 ASP 157 HA 0.01 0.11 0.44 -0.75 4.63 4.44 2fbnA1 ASP 157 HB2 -0.28 -0.04 0.06 -0.04 2.71 2.41 2fbnA1 ASP 157 HB3 -0.20 0.06 -0.00 -0.04 2.70 2.52 2fbnA1 ILE 158 H -0.17 0.08 -0.33 -0.55 8.25 7.28 2fbnA1 ILE 158 HA 0.12 0.04 0.36 -0.75 4.18 3.95 2fbnA1 ILE 158 HB -0.06 0.19 0.06 -0.04 1.89 2.03 2fbnA1 ILE 158 HG12 -0.12 -0.02 -0.03 -0.04 1.49 1.28 2fbnA1 ILE 158 HG13 -0.38 -0.14 -0.02 -0.04 1.21 0.63 2fbnA1 ILE 158 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.75 2fbnA1 ILE 158 HD13 -0.07 0.03 -0.07 -0.04 0.88 0.72 2fbnA1 ARG 159 H -0.00 0.48 -0.12 -0.55 8.46 8.27 2fbnA1 ARG 159 HA 0.08 0.02 0.34 -0.75 4.34 4.02 2fbnA1 ARG 159 HB2 -0.00 0.16 0.07 -0.04 1.90 2.09 2fbnA1 ARG 159 HB3 0.02 0.02 0.13 -0.04 1.80 1.93 2fbnA1 ARG 159 HG2 0.07 -0.05 -0.17 -0.04 1.67 1.47 2fbnA1 ARG 159 HG3 0.03 -0.00 0.02 -0.04 1.67 1.68 2fbnA1 ARG 159 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2fbnA1 ARG 159 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2fbnA1 ASN 160 H 0.06 0.69 -0.11 -0.55 8.53 8.63 2fbnA1 ASN 160 HA 0.07 0.01 0.43 -0.75 4.76 4.52 2fbnA1 ASN 160 HB2 0.08 0.06 0.12 -0.04 2.88 3.10 2fbnA1 ASN 160 HB3 0.07 -0.03 0.02 -0.04 2.79 2.80 2fbnA1 ASN 160 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 2fbnA1 ASN 160 HD22 0.05 -0.04 -0.05 -0.04 7.74 7.66 2fbnA1 SER 161 H 0.16 0.45 -0.22 -0.55 8.46 8.31 2fbnA1 SER 161 HA 0.06 0.02 0.49 -0.75 4.49 4.31 2fbnA1 SER 161 HB2 0.32 0.10 0.15 -0.04 3.95 4.48 2fbnA1 SER 161 HB3 0.07 -0.06 0.00 -0.04 3.93 3.91 2fbnA1 TYR 162 H 0.23 0.69 -0.06 -0.55 8.29 8.59 2fbnA1 TYR 162 HA 0.03 -0.03 0.43 -0.75 4.56 4.25 2fbnA1 TYR 162 HB2 0.06 0.01 0.00 -0.04 3.06 3.08 2fbnA1 TYR 162 HB3 0.04 0.14 0.13 -0.04 2.98 3.24 2fbnA1 TYR 162 HD2 0.07 -0.02 -0.15 -0.04 7.15 7.01 2fbnA1 TYR 162 HE2 0.13 0.03 -0.02 -0.04 6.85 6.95 2fbnA1 GLU 163 H 0.14 0.65 -0.09 -0.55 8.60 8.75 2fbnA1 GLU 163 HA -0.05 -0.01 0.44 -0.75 4.29 3.91 2fbnA1 GLU 163 HB2 0.05 0.13 0.14 -0.04 2.09 2.37 2fbnA1 GLU 163 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 2fbnA1 GLU 163 HG2 0.15 0.19 0.06 -0.04 2.34 2.71 2fbnA1 GLU 163 HG3 0.07 -0.04 -0.01 -0.04 2.34 2.32 2fbnA1 LEU 164 H -0.01 0.50 -0.23 -0.55 8.37 8.08 2fbnA1 LEU 164 HA -0.04 0.01 0.41 -0.75 4.35 3.97 2fbnA1 LEU 164 HB2 -0.00 0.03 0.12 -0.04 1.64 1.75 2fbnA1 LEU 164 HB3 -0.07 0.11 0.19 -0.04 1.64 1.83 2fbnA1 LEU 164 HG -0.14 -0.01 -0.16 -0.04 1.64 1.28 2fbnA1 LEU 164 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 2fbnA1 LEU 164 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 2fbnA1 CYS 165 H -0.13 0.67 -0.10 -0.55 8.50 8.39 2fbnA1 CYS 165 HA -0.16 -0.01 0.35 -0.75 4.58 4.01 2fbnA1 CYS 165 HB2 -0.12 0.08 0.07 -0.04 2.97 2.95 2fbnA1 CYS 165 HB3 -0.26 0.10 0.13 -0.04 2.97 2.90 2fbnA1 VAL 166 H -0.32 0.63 -0.12 -0.55 8.24 7.88 2fbnA1 VAL 166 HA -0.17 -0.03 0.40 -0.75 4.13 3.57 2fbnA1 VAL 166 HB -0.23 0.11 0.14 -0.04 2.12 2.09 2fbnA1 VAL 166 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.77 2fbnA1 VAL 166 HG23 -0.60 0.02 0.02 -0.04 0.95 0.35 2fbnA1 ASN 167 H -0.10 0.59 -0.16 -0.55 8.53 8.31 2fbnA1 ASN 167 HA -0.04 -0.02 0.48 -0.75 4.76 4.43 2fbnA1 ASN 167 HB2 -0.04 0.03 0.14 -0.04 2.88 2.98 2fbnA1 ASN 167 HB3 -0.05 0.14 0.23 -0.04 2.79 3.06 2fbnA1 ASN 167 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.95 2fbnA1 ASN 167 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 2fbnA1 LYS 168 H -0.08 0.74 -0.02 -0.55 8.42 8.50 2fbnA1 LYS 168 HA -0.05 -0.00 0.48 -0.75 4.32 3.99 2fbnA1 LYS 168 HB2 -0.10 0.14 0.19 -0.04 1.87 2.06 2fbnA1 LYS 168 HB3 -0.08 -0.05 0.00 -0.04 1.79 1.62 2fbnA1 LYS 168 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 2fbnA1 LYS 168 HG3 -0.08 0.12 0.05 -0.04 1.46 1.50 2fbnA1 LYS 168 HD2 -0.20 -0.05 -0.14 -0.04 1.69 1.26 2fbnA1 LYS 168 HD3 -0.13 0.05 -0.05 -0.04 1.68 1.51 2fbnA1 LYS 168 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 2fbnA1 LYS 168 HE3 -0.27 -0.04 -0.11 -0.04 2.99 2.54 2fbnA1 LEU 169 H -0.08 0.59 -0.13 -0.55 8.37 8.20 2fbnA1 LEU 169 HA -0.05 -0.02 0.40 -0.75 4.35 3.93 2fbnA1 LEU 169 HB2 -0.07 0.05 0.06 -0.04 1.64 1.64 2fbnA1 LEU 169 HB3 -0.07 0.08 0.12 -0.04 1.64 1.73 2fbnA1 LEU 169 HG -0.04 0.02 -0.12 -0.04 1.64 1.46 2fbnA1 LEU 169 HD13 -0.03 -0.04 -0.04 -0.04 0.93 0.78 2fbnA1 LEU 169 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.72 2fbnA1 LYS 170 H -0.05 0.65 -0.06 -0.55 8.42 8.41 2fbnA1 LYS 170 HA -0.03 -0.00 0.47 -0.75 4.32 4.01 2fbnA1 LYS 170 HB2 -0.03 0.11 0.17 -0.04 1.87 2.07 2fbnA1 LYS 170 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2fbnA1 LYS 170 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 2fbnA1 LYS 170 HG3 -0.04 0.23 0.10 -0.04 1.46 1.70 2fbnA1 LYS 170 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2fbnA1 LYS 170 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 2fbnA1 LYS 170 HE2 -0.04 0.01 -0.16 -0.04 2.99 2.76 2fbnA1 LYS 170 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 2fbnA1 GLU 171 H -0.03 0.52 -0.15 -0.55 8.60 8.40 2fbnA1 GLU 171 HA -0.02 0.01 0.53 -0.75 4.29 4.06 2fbnA1 GLU 171 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.12 2fbnA1 GLU 171 HB3 -0.03 0.12 0.20 -0.04 1.99 2.23 2fbnA1 GLU 171 HG2 -0.02 0.02 -0.15 -0.04 2.34 2.14 2fbnA1 GLU 171 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 2fbnA1 ALA 172 H -0.04 0.65 -0.03 -0.55 8.40 8.44 2fbnA1 ALA 172 HA -0.03 -0.00 0.32 -0.75 4.34 3.87 2fbnA1 ALA 172 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 2fbnA1 ARG 173 H -0.03 0.51 -0.22 -0.55 8.46 8.17 2fbnA1 ARG 173 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 2fbnA1 ARG 173 HB2 -0.02 0.13 0.11 -0.04 1.90 2.08 2fbnA1 ARG 173 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.71 2fbnA1 ARG 173 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.59 2fbnA1 ARG 173 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 2fbnA1 ARG 173 HD2 -0.02 0.05 -0.11 -0.04 3.22 3.09 2fbnA1 ARG 173 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.12 2fbnA1 LYS 174 H -0.02 0.39 -0.41 -0.55 8.42 7.82 2fbnA1 LYS 174 HA -0.01 0.04 0.49 -0.75 4.32 4.08 2fbnA1 LYS 174 HB2 -0.02 0.15 0.14 -0.04 1.87 2.11 2fbnA1 LYS 174 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.73 2fbnA1 LYS 174 HG2 -0.01 -0.07 -0.00 -0.04 1.46 1.33 2fbnA1 LYS 174 HG3 -0.02 0.26 0.14 -0.04 1.46 1.80 2fbnA1 LYS 174 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.64 2fbnA1 LYS 174 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 2fbnA1 LYS 174 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2fbnA1 LYS 174 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93