============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 71 1.000 95.627 36.013 44.202 -99.200 -91.000 PHE 74 1.000 91.748 33.069 40.749 -99.200 -91.000 PHE 77 1.000 84.292 36.732 34.385 -99.200 -91.000 HIS 86 0.900 91.278 28.536 38.537 -99.200 -91.000 PHE 89 1.000 96.525 28.252 45.939 -99.200 -91.000 HIS 93 0.900 96.858 28.405 49.864 -99.200 -91.000 PHE 104 1.000 81.081 26.722 37.763 -99.200 -91.000 PHE 123 1.000 78.786 30.736 40.100 -99.200 -91.000 PHE 127 1.000 80.434 38.769 37.288 -99.200 -91.000 TYR 148 0.840 47.621 35.596 31.549 -99.200 -91.000 HIS 157 0.900 75.572 33.968 24.508 -99.200 -91.000 HIS 158 0.900 81.246 33.815 21.592 -99.200 -91.000 HIS 160 0.900 85.407 31.436 18.166 -99.200 -91.000 HIS 178 0.900 63.767 29.000 41.683 -99.200 -91.000 TYR 190 0.840 67.224 22.607 28.995 -99.200 -91.000 HIS 195 0.900 54.405 13.829 15.991 -99.200 -91.000 PHE 206 1.000 65.795 27.644 28.605 -99.200 -91.000 HIS 218 0.900 71.558 36.106 26.976 -99.200 -91.000 PHE 222 1.000 57.174 36.644 30.906 -99.200 -91.000 HIS 233 0.900 71.973 42.795 27.996 -99.200 -91.000 PHE 241 1.000 79.374 40.389 29.058 -99.200 -91.000 TRP 251 1.040 79.305 45.278 46.751 -99.200 -91.000 TRP6 251 1.020 78.530 43.315 47.798 -99.200 -91.000 PHE 260 1.000 78.287 38.378 49.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arzC1 ASP 3 HA 0.00 -0.03 0.22 -0.75 4.63 4.07 1arzC1 ALA 4 H 0.00 0.02 0.05 -0.55 8.40 7.93 1arzC1 ALA 4 HA 0.01 0.00 0.22 -0.75 4.34 3.82 1arzC1 ALA 4 HB3 0.01 -0.03 0.15 -0.04 1.41 1.50 1arzC1 ASN 5 H 0.01 0.21 0.16 -0.55 8.53 8.36 1arzC1 ASN 5 HA 0.01 0.06 0.44 -0.75 4.76 4.52 1arzC1 ASN 5 HB2 0.02 0.41 0.03 -0.04 2.88 3.29 1arzC1 ASN 5 HB3 0.01 0.20 0.11 -0.04 2.79 3.07 1arzC1 ASN 5 HD21 0.01 -0.00 -0.21 -0.04 7.03 6.79 1arzC1 ASN 5 HD22 0.01 0.07 -0.16 -0.04 7.74 7.63 1arzC1 ILE 6 H 0.02 0.20 0.18 -0.55 8.25 8.10 1arzC1 ILE 6 HA 0.03 0.01 0.25 -0.75 4.18 3.72 1arzC1 ARG 7 H 0.06 0.11 0.23 -0.55 8.46 8.31 1arzC1 ARG 7 HA 0.05 0.43 0.91 -0.75 4.34 4.97 1arzC1 ARG 7 HB2 0.11 -0.24 0.13 -0.04 1.90 1.86 1arzC1 ARG 7 HB3 0.09 0.17 0.13 -0.04 1.80 2.16 1arzC1 ARG 7 HG2 0.04 0.05 -0.08 -0.04 1.67 1.63 1arzC1 ARG 7 HG3 0.04 -0.05 -0.01 -0.04 1.67 1.60 1arzC1 ARG 7 HD2 0.04 0.11 -0.04 -0.04 3.22 3.30 1arzC1 ARG 7 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.11 1arzC1 VAL 8 H 0.03 0.39 0.50 -0.55 8.24 8.62 1arzC1 VAL 8 HA 0.04 0.31 1.26 -0.75 4.13 4.98 1arzC1 VAL 8 HB -0.09 0.01 -0.08 -0.04 2.12 1.91 1arzC1 VAL 8 HG13 0.01 0.03 -0.19 -0.04 0.97 0.77 1arzC1 VAL 8 HG23 -0.04 0.05 0.06 -0.04 0.95 0.97 1arzC1 ALA 9 H -0.31 0.75 0.38 -0.55 8.40 8.67 1arzC1 ALA 9 HA -0.35 -0.02 0.57 -0.75 4.34 3.78 1arzC1 ALA 9 HB3 -1.44 -0.02 -0.09 -0.04 1.41 -0.17 1arzC1 ILE 10 H -0.29 0.31 -0.17 -0.55 8.25 7.55 1arzC1 ILE 10 HA -0.35 0.27 1.05 -0.75 4.18 4.40 1arzC1 ILE 10 HB -0.16 0.04 0.23 -0.04 1.89 1.96 1arzC1 ILE 10 HG12 -0.20 0.04 -0.22 -0.04 1.49 1.06 1arzC1 ILE 10 HG13 -0.18 0.10 -0.39 -0.04 1.21 0.71 1arzC1 ILE 10 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.62 1arzC1 ILE 10 HD13 -0.12 -0.01 -0.19 -0.04 0.88 0.52 1arzC1 ALA 11 H -0.45 0.45 0.04 -0.55 8.40 7.89 1arzC1 ALA 11 HA -0.07 -0.02 0.34 -0.75 4.34 3.83 1arzC1 ALA 11 HB3 0.25 -0.02 -0.02 -0.04 1.41 1.58 1arzC1 GLY 12 H 0.06 0.07 -0.05 -0.55 8.43 7.96 1arzC1 GLY 12 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 1arzC1 GLY 12 HA3 0.03 -0.02 0.31 -0.51 4.01 3.83 1arzC1 ALA 13 H -0.04 0.44 0.01 -0.55 8.40 8.26 1arzC1 ALA 13 HA -0.06 0.07 0.25 -0.75 4.34 3.85 1arzC1 ALA 13 HB3 -0.06 0.03 0.09 -0.04 1.41 1.44 1arzC1 GLY 14 H -0.02 -0.09 -0.55 -0.55 8.43 7.22 1arzC1 GLY 14 HA2 -0.03 0.17 0.37 -0.51 4.01 4.01 1arzC1 GLY 14 HA3 -0.02 -0.09 0.26 -0.51 4.01 3.65 1arzC1 GLY 15 H -0.02 0.07 0.03 -0.55 8.43 7.96 1arzC1 GLY 15 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 1arzC1 GLY 15 HA3 -0.01 0.03 0.37 -0.51 4.01 3.89 1arzC1 ARG 16 H -0.03 0.14 0.18 -0.55 8.46 8.20 1arzC1 ARG 16 HA -0.03 0.18 0.42 -0.75 4.34 4.16 1arzC1 ARG 16 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 1arzC1 ARG 16 HB3 -0.04 0.08 0.14 -0.04 1.80 1.93 1arzC1 ARG 16 HG2 -0.03 -0.11 0.20 -0.04 1.67 1.68 1arzC1 ARG 16 HG3 -0.01 0.01 0.04 -0.04 1.67 1.66 1arzC1 ARG 16 HD2 -0.15 0.02 0.02 -0.04 3.22 3.07 1arzC1 ARG 16 HD3 -0.10 0.05 0.05 -0.04 3.22 3.17 1arzC1 MET 17 H 0.02 0.07 -0.21 -0.55 8.47 7.80 1arzC1 MET 17 HA 0.00 0.10 0.55 -0.75 4.52 4.42 1arzC1 MET 17 HB2 0.08 0.05 0.08 -0.04 2.15 2.33 1arzC1 MET 17 HB3 -0.05 0.05 -0.06 -0.04 2.03 1.92 1arzC1 MET 17 HG2 0.14 -0.04 -0.01 -0.04 2.63 2.68 1arzC1 MET 17 HG3 0.34 0.04 -0.02 -0.04 2.56 2.88 1arzC1 MET 17 HE3 -0.18 0.00 -0.11 -0.04 2.10 1.77 1arzC1 GLY 18 H -0.02 0.08 -0.40 -0.55 8.43 7.53 1arzC1 GLY 18 HA2 -0.09 0.01 0.28 -0.51 4.01 3.70 1arzC1 GLY 18 HA3 -0.05 0.15 0.18 -0.51 4.01 3.79 1arzC1 ARG 19 H -0.04 0.59 -0.14 -0.55 8.46 8.32 1arzC1 ARG 19 HA -0.04 0.02 0.22 -0.75 4.34 3.78 1arzC1 ARG 19 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 1arzC1 ARG 19 HB3 -0.03 -0.00 0.06 -0.04 1.80 1.78 1arzC1 ARG 19 HG2 -0.03 0.13 0.04 -0.04 1.67 1.77 1arzC1 ARG 19 HG3 -0.03 -0.10 -0.04 -0.04 1.67 1.46 1arzC1 ARG 19 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1arzC1 ARG 19 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.03 1arzC1 GLN 20 H -0.05 0.19 -0.77 -0.55 8.47 7.29 1arzC1 GLN 20 HA -0.04 0.07 0.48 -0.75 4.36 4.12 1arzC1 GLN 20 HB2 -0.05 0.09 0.11 -0.04 2.15 2.25 1arzC1 GLN 20 HB3 -0.04 -0.11 -0.11 -0.04 2.02 1.72 1arzC1 GLN 20 HG2 -0.01 0.39 0.11 -0.04 2.40 2.84 1arzC1 GLN 20 HG3 0.02 -0.16 -0.02 -0.04 2.39 2.19 1arzC1 GLN 20 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1arzC1 GLN 20 HE22 -0.01 0.06 -0.01 -0.04 7.69 7.70 1arzC1 LEU 21 H -0.12 0.75 0.07 -0.55 8.37 8.53 1arzC1 LEU 21 HA -0.16 -0.05 0.41 -0.75 4.35 3.80 1arzC1 LEU 21 HB2 -0.17 0.15 0.22 -0.04 1.64 1.80 1arzC1 LEU 21 HB3 -0.20 -0.02 -0.02 -0.04 1.64 1.35 1arzC1 LEU 21 HG -0.39 0.02 0.01 -0.04 1.64 1.24 1arzC1 LEU 21 HD13 -0.50 -0.02 -0.19 -0.04 0.93 0.18 1arzC1 LEU 21 HD23 -0.47 -0.02 -0.03 -0.04 0.89 0.32 1arzC1 ILE 22 H -0.09 0.73 -0.17 -0.55 8.25 8.18 1arzC1 ILE 22 HA -0.07 0.03 0.23 -0.75 4.18 3.61 1arzC1 ILE 22 HB -0.06 0.09 0.04 -0.04 1.89 1.92 1arzC1 ILE 22 HG12 -0.07 -0.00 -0.03 -0.04 1.49 1.35 1arzC1 ILE 22 HG13 -0.09 0.03 -0.02 -0.04 1.21 1.10 1arzC1 ILE 22 HG23 -0.04 -0.00 -0.20 -0.04 0.93 0.65 1arzC1 ILE 22 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.68 1arzC1 GLN 23 H -0.05 0.40 -0.09 -0.55 8.47 8.18 1arzC1 GLN 23 HA -0.03 0.01 0.15 -0.75 4.36 3.73 1arzC1 GLN 23 HB2 -0.03 -0.04 0.15 -0.04 2.15 2.20 1arzC1 GLN 23 HB3 -0.03 0.07 0.19 -0.04 2.02 2.21 1arzC1 GLN 23 HG2 -0.04 0.25 0.26 -0.04 2.40 2.84 1arzC1 GLN 23 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.32 1arzC1 GLN 23 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 1arzC1 GLN 23 HE22 -0.03 0.12 0.03 -0.04 7.69 7.77 1arzC1 ALA 24 H -0.06 0.21 -0.94 -0.55 8.40 7.06 1arzC1 ALA 24 HA -0.04 -0.05 0.26 -0.75 4.34 3.76 1arzC1 ALA 24 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 1arzC1 ALA 25 H -0.06 0.67 0.09 -0.55 8.40 8.55 1arzC1 ALA 25 HA -0.03 0.01 0.19 -0.75 4.34 3.76 1arzC1 ALA 25 HB3 -0.05 -0.03 0.00 -0.04 1.41 1.30 1arzC1 LEU 26 H -0.03 0.44 -0.29 -0.55 8.37 7.93 1arzC1 LEU 26 HA -0.02 0.01 0.42 -0.75 4.35 4.01 1arzC1 LEU 26 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 1arzC1 LEU 26 HB3 -0.02 0.01 0.03 -0.04 1.64 1.61 1arzC1 LEU 26 HG -0.01 0.03 0.03 -0.04 1.64 1.64 1arzC1 LEU 26 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1arzC1 LEU 26 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.74 1arzC1 ALA 27 H -0.02 0.56 0.04 -0.55 8.40 8.43 1arzC1 ALA 27 HA -0.01 0.04 0.41 -0.75 4.34 4.03 1arzC1 ALA 27 HB3 -0.01 -0.04 0.16 -0.04 1.41 1.48 1arzC1 LEU 28 H -0.01 0.42 -0.63 -0.55 8.37 7.61 1arzC1 LEU 28 HA 0.00 0.09 1.25 -0.75 4.35 4.94 1arzC1 LEU 28 HB2 -0.01 0.04 -0.03 -0.04 1.64 1.60 1arzC1 LEU 28 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 1arzC1 LEU 28 HG -0.01 0.05 -0.31 -0.04 1.64 1.33 1arzC1 LEU 28 HD13 -0.01 -0.05 -0.11 -0.04 0.93 0.72 1arzC1 LEU 28 HD23 0.00 0.02 -0.03 -0.04 0.89 0.83 1arzC1 GLU 29 H 0.01 0.04 0.17 -0.55 8.60 8.27 1arzC1 GLU 29 HA 0.01 0.06 0.25 -0.75 4.29 3.85 1arzC1 GLU 29 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1arzC1 GLU 29 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 1arzC1 GLU 29 HG2 0.01 -0.01 0.12 -0.04 2.34 2.42 1arzC1 GLU 29 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 1arzC1 GLY 30 H 0.01 0.11 0.11 -0.55 8.43 8.12 1arzC1 GLY 30 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 1arzC1 GLY 30 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 1arzC1 VAL 31 H 0.01 0.32 -0.42 -0.55 8.24 7.60 1arzC1 VAL 31 HA 0.02 0.33 0.93 -0.75 4.13 4.65 1arzC1 VAL 31 HB 0.00 0.10 -0.03 -0.04 2.12 2.15 1arzC1 VAL 31 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 1arzC1 VAL 31 HG23 0.02 0.03 -0.31 -0.04 0.95 0.64 1arzC1 GLN 32 H 0.02 0.71 0.27 -0.55 8.47 8.93 1arzC1 GLN 32 HA 0.00 0.16 0.84 -0.75 4.36 4.61 1arzC1 GLN 32 HB2 0.02 0.01 0.00 -0.04 2.15 2.14 1arzC1 GLN 32 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 1arzC1 GLN 32 HG2 0.01 0.04 -0.17 -0.04 2.40 2.23 1arzC1 GLN 32 HG3 0.01 -0.01 -0.33 -0.04 2.39 2.02 1arzC1 GLN 32 HE21 0.01 -0.08 0.01 -0.04 6.97 6.86 1arzC1 GLN 32 HE22 0.01 0.07 -0.05 -0.04 7.69 7.68 1arzC1 LEU 33 H -0.01 0.20 0.09 -0.55 8.37 8.11 1arzC1 LEU 33 HA -0.03 0.01 0.51 -0.75 4.35 4.09 1arzC1 LEU 33 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 1arzC1 LEU 33 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 1arzC1 LEU 33 HG -0.05 0.02 -0.00 -0.04 1.64 1.56 1arzC1 LEU 33 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1arzC1 LEU 33 HD23 -0.04 0.01 -0.30 -0.04 0.89 0.51 1arzC1 GLY 34 H 0.00 0.05 0.47 -0.55 8.43 8.41 1arzC1 GLY 34 HA2 0.06 0.15 0.44 -0.51 4.01 4.15 1arzC1 GLY 34 HA3 0.11 -0.07 0.23 -0.51 4.01 3.77 1arzC1 ALA 35 H -0.04 0.38 0.14 -0.55 8.40 8.33 1arzC1 ALA 35 HA 0.01 0.21 0.75 -0.75 4.34 4.55 1arzC1 ALA 35 HB3 0.03 -0.01 -0.09 -0.04 1.41 1.30 1arzC1 ALA 36 H -0.04 0.48 0.16 -0.55 8.40 8.46 1arzC1 ALA 36 HA -0.11 0.20 0.73 -0.75 4.34 4.41 1arzC1 ALA 36 HB3 -0.05 0.01 -0.15 -0.04 1.41 1.18 1arzC1 LEU 37 H -0.09 0.42 0.24 -0.55 8.37 8.40 1arzC1 LEU 37 HA -0.04 0.25 1.01 -0.75 4.35 4.81 1arzC1 LEU 37 HB2 -0.07 -0.11 -0.06 -0.04 1.64 1.35 1arzC1 LEU 37 HB3 -0.04 -0.04 0.11 -0.04 1.64 1.63 1arzC1 LEU 37 HG -0.05 0.27 0.13 -0.04 1.64 1.95 1arzC1 LEU 37 HD13 -0.12 -0.05 -0.59 -0.04 0.93 0.12 1arzC1 LEU 37 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.57 1arzC1 GLU 38 H -0.02 0.49 0.19 -0.55 8.60 8.70 1arzC1 GLU 38 HA 0.00 -0.09 0.48 -0.75 4.29 3.93 1arzC1 GLU 38 HB2 -0.02 0.10 -0.51 -0.04 2.09 1.62 1arzC1 GLU 38 HB3 -0.01 0.16 -0.15 -0.04 1.99 1.94 1arzC1 GLU 38 HG2 -0.01 0.07 -0.06 -0.04 2.34 2.30 1arzC1 GLU 38 HG3 -0.01 -0.10 0.07 -0.04 2.34 2.27 1arzC1 ARG 39 H 0.00 0.04 0.12 -0.55 8.46 8.07 1arzC1 ARG 39 HA 0.01 0.17 0.62 -0.75 4.34 4.39 1arzC1 ARG 39 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 1arzC1 ARG 39 HB3 0.00 -0.12 0.25 -0.04 1.80 1.89 1arzC1 ARG 39 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 1arzC1 ARG 39 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 1arzC1 ARG 39 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1arzC1 ARG 39 HD3 0.00 0.05 0.05 -0.04 3.22 3.28 1arzC1 GLU 40 H -0.00 0.09 0.19 -0.55 8.60 8.34 1arzC1 GLU 40 HA -0.01 0.23 0.81 -0.75 4.29 4.57 1arzC1 GLU 40 HB2 -0.00 -0.06 0.18 -0.04 2.09 2.17 1arzC1 GLU 40 HB3 -0.00 0.09 0.03 -0.04 1.99 2.07 1arzC1 GLU 40 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1arzC1 GLU 40 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1arzC1 GLY 41 H -0.00 -0.01 0.09 -0.55 8.43 7.95 1arzC1 GLY 41 HA2 -0.00 0.18 0.28 -0.51 4.01 3.96 1arzC1 GLY 41 HA3 -0.00 0.01 0.29 -0.51 4.01 3.79 1arzC1 SER 42 H -0.01 -0.09 -0.74 -0.55 8.46 7.08 1arzC1 SER 42 HA -0.01 0.01 0.31 -0.75 4.49 4.04 1arzC1 SER 43 H -0.01 0.11 0.16 -0.55 8.46 8.18 1arzC1 SER 43 HA -0.01 0.18 0.56 -0.75 4.49 4.47 1arzC1 SER 43 HB2 -0.01 0.05 0.19 -0.04 3.95 4.14 1arzC1 SER 43 HB3 -0.01 0.02 0.16 -0.04 3.93 4.06 1arzC1 LEU 44 H -0.01 -0.16 -0.97 -0.55 8.37 6.68 1arzC1 LEU 44 HA -0.01 0.39 0.79 -0.75 4.35 4.76 1arzC1 LEU 44 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 1arzC1 LEU 44 HB3 -0.01 0.07 -0.25 -0.04 1.64 1.41 1arzC1 LEU 44 HG -0.02 -0.04 -0.23 -0.04 1.64 1.32 1arzC1 LEU 44 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 1arzC1 LEU 44 HD23 -0.02 -0.04 -0.12 -0.04 0.89 0.67 1arzC1 LEU 45 H -0.01 0.26 -0.10 -0.55 8.37 7.97 1arzC1 LEU 45 HA -0.01 -0.07 0.16 -0.75 4.35 3.67 1arzC1 LEU 45 HB2 -0.01 0.07 0.04 -0.04 1.64 1.70 1arzC1 LEU 45 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 1arzC1 LEU 45 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 1arzC1 LEU 45 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1arzC1 LEU 45 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1arzC1 GLY 46 H -0.01 0.91 0.25 -0.55 8.43 9.03 1arzC1 GLY 46 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1arzC1 GLY 46 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 1arzC1 SER 47 H -0.01 0.42 -0.60 -0.55 8.46 7.72 1arzC1 SER 47 HA -0.01 0.04 0.40 -0.75 4.49 4.16 1arzC1 SER 47 HB2 -0.01 0.10 0.07 -0.04 3.95 4.07 1arzC1 SER 47 HB3 -0.02 -0.11 -0.02 -0.04 3.93 3.74 1arzC1 ASP 48 H -0.01 0.11 0.13 -0.55 8.40 8.08 1arzC1 ASP 48 HA -0.01 0.27 0.71 -0.75 4.63 4.84 1arzC1 ASP 48 HB2 -0.01 0.12 0.11 -0.04 2.71 2.89 1arzC1 ASP 48 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.74 1arzC1 ALA 49 H -0.02 0.79 0.29 -0.55 8.40 8.92 1arzC1 ALA 49 HA -0.03 0.03 0.27 -0.75 4.34 3.86 1arzC1 ALA 49 HB3 -0.02 -0.03 0.05 -0.04 1.41 1.36 1arzC1 GLY 50 H -0.02 0.07 -0.01 -0.55 8.43 7.92 1arzC1 GLY 50 HA2 -0.02 -0.04 0.13 -0.51 4.01 3.57 1arzC1 GLY 50 HA3 -0.02 0.37 0.07 -0.51 4.01 3.92 1arzC1 GLU 51 H -0.01 0.02 -0.54 -0.55 8.60 7.51 1arzC1 GLU 51 HA -0.01 0.07 0.32 -0.75 4.29 3.91 1arzC1 GLU 51 HB2 -0.01 0.02 -0.05 -0.04 2.09 2.01 1arzC1 GLU 51 HB3 -0.01 -0.08 -0.29 -0.04 1.99 1.57 1arzC1 GLU 51 HG2 -0.01 -0.17 -0.08 -0.04 2.34 2.04 1arzC1 GLU 51 HG3 -0.01 0.29 -0.07 -0.04 2.34 2.50 1arzC1 LEU 52 H -0.02 0.53 -0.16 -0.55 8.37 8.17 1arzC1 LEU 52 HA -0.02 -0.00 0.42 -0.75 4.35 4.00 1arzC1 LEU 52 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.58 1arzC1 LEU 52 HB3 -0.02 0.53 0.29 -0.04 1.64 2.40 1arzC1 LEU 52 HG -0.03 -0.11 -0.11 -0.04 1.64 1.35 1arzC1 LEU 52 HD13 -0.03 0.04 -0.19 -0.04 0.93 0.71 1arzC1 LEU 52 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1arzC1 ALA 53 H -0.02 0.24 -0.29 -0.55 8.40 7.78 1arzC1 ALA 53 HA -0.02 0.11 0.49 -0.75 4.34 4.17 1arzC1 ALA 53 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 1arzC1 GLY 54 H -0.02 0.30 -0.90 -0.55 8.43 7.26 1arzC1 GLY 54 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 1arzC1 GLY 54 HA3 -0.01 0.04 0.37 -0.51 4.01 3.89 1arzC1 ALA 55 H -0.02 0.27 -0.43 -0.55 8.40 7.67 1arzC1 ALA 55 HA -0.01 0.03 0.43 -0.75 4.34 4.03 1arzC1 ALA 55 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 1arzC1 GLY 56 H -0.01 0.69 -0.06 -0.55 8.43 8.51 1arzC1 GLY 56 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.69 1arzC1 GLY 56 HA3 -0.01 0.06 0.21 -0.51 4.01 3.77 1arzC1 LYS 57 H -0.01 0.12 0.09 -0.55 8.42 8.07 1arzC1 LYS 57 HA -0.01 -0.10 0.52 -0.75 4.32 3.98 1arzC1 THR 58 H -0.01 -0.17 0.21 -0.55 8.28 7.77 1arzC1 THR 58 HA -0.01 0.34 0.94 -0.75 4.39 4.91 1arzC1 THR 58 HB -0.01 0.12 -0.04 -0.04 4.32 4.35 1arzC1 THR 58 HG23 -0.01 0.07 -0.06 -0.04 1.22 1.17 1arzC1 GLY 59 H -0.01 -0.10 0.22 -0.55 8.43 8.00 1arzC1 GLY 59 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 1arzC1 GLY 59 HA3 -0.00 0.31 0.85 -0.51 4.01 4.66 1arzC1 VAL 60 H -0.01 -0.07 0.03 -0.55 8.24 7.64 1arzC1 VAL 60 HA 0.00 0.26 0.77 -0.75 4.13 4.40 1arzC1 VAL 60 HB -0.01 -0.19 0.02 -0.04 2.12 1.89 1arzC1 VAL 60 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.70 1arzC1 VAL 60 HG23 0.00 0.10 -0.08 -0.04 0.95 0.93 1arzC1 THR 61 H -0.00 0.28 0.17 -0.55 8.28 8.18 1arzC1 THR 61 HA -0.01 0.26 0.98 -0.75 4.39 4.87 1arzC1 THR 61 HB -0.01 0.06 -0.09 -0.04 4.32 4.24 1arzC1 THR 61 HG23 -0.00 0.03 -0.32 -0.04 1.22 0.89 1arzC1 VAL 62 H -0.02 0.36 0.07 -0.55 8.24 8.11 1arzC1 VAL 62 HA -0.03 0.18 0.22 -0.75 4.13 3.75 1arzC1 VAL 62 HB -0.03 -0.03 -0.19 -0.04 2.12 1.82 1arzC1 VAL 62 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.90 1arzC1 VAL 62 HG23 -0.02 -0.10 -0.43 -0.04 0.95 0.36 1arzC1 GLN 63 H -0.02 0.36 0.34 -0.55 8.47 8.60 1arzC1 GLN 63 HA -0.01 0.06 0.64 -0.75 4.36 4.30 1arzC1 GLN 63 HB2 -0.01 -0.10 -0.01 -0.04 2.15 1.99 1arzC1 GLN 63 HB3 -0.00 0.11 0.06 -0.04 2.02 2.15 1arzC1 GLN 63 HG2 -0.01 0.33 -0.15 -0.04 2.40 2.53 1arzC1 GLN 63 HG3 -0.00 -0.06 0.07 -0.04 2.39 2.35 1arzC1 GLN 63 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1arzC1 GLN 63 HE22 0.01 0.16 0.09 -0.04 7.69 7.91 1arzC1 SER 64 H -0.01 0.22 0.11 -0.55 8.46 8.23 1arzC1 SER 64 HA -0.03 0.14 0.63 -0.75 4.49 4.47 1arzC1 SER 64 HB2 -0.02 -0.07 0.14 -0.04 3.95 3.96 1arzC1 SER 64 HB3 -0.01 0.19 -0.02 -0.04 3.93 4.04 1arzC1 SER 65 H -0.03 0.32 -0.44 -0.55 8.46 7.76 1arzC1 SER 65 HA -0.09 0.18 1.03 -0.75 4.49 4.86 1arzC1 SER 65 HB2 -0.02 0.13 -0.20 -0.04 3.95 3.82 1arzC1 SER 65 HB3 -0.01 0.05 -0.07 -0.04 3.93 3.86 1arzC1 LEU 66 H -0.26 0.17 0.10 -0.55 8.37 7.84 1arzC1 LEU 66 HA -0.20 0.12 0.25 -0.75 4.35 3.77 1arzC1 LEU 66 HB2 -1.13 -0.08 0.18 -0.04 1.64 0.57 1arzC1 LEU 66 HB3 -2.14 0.13 -0.04 -0.04 1.64 -0.45 1arzC1 LEU 66 HG -1.31 0.07 -0.07 -0.04 1.64 0.28 1arzC1 LEU 66 HD13 -0.34 -0.01 -0.14 -0.04 0.93 0.40 1arzC1 LEU 66 HD23 -0.44 -0.01 -0.00 -0.04 0.89 0.40 1arzC1 ASP 67 H -0.05 0.10 0.04 -0.55 8.40 7.94 1arzC1 ASP 67 HA 0.34 0.12 0.31 -0.75 4.63 4.66 1arzC1 ASP 67 HB2 0.15 0.09 -0.02 -0.04 2.71 2.89 1arzC1 ASP 67 HB3 0.36 0.09 0.08 -0.04 2.70 3.19 1arzC1 ALA 68 H 0.03 -0.04 -0.55 -0.55 8.40 7.29 1arzC1 ALA 68 HA 0.04 0.07 0.23 -0.75 4.34 3.93 1arzC1 ALA 68 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 1arzC1 VAL 69 H 0.10 0.48 -0.42 -0.55 8.24 7.85 1arzC1 VAL 69 HA 0.07 0.22 0.94 -0.75 4.13 4.62 1arzC1 VAL 69 HB 0.19 -0.07 0.10 -0.04 2.12 2.30 1arzC1 VAL 69 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.90 1arzC1 VAL 69 HG23 0.15 0.04 -0.07 -0.04 0.95 1.04 1arzC1 LYS 70 H 0.14 0.31 -0.06 -0.55 8.42 8.26 1arzC1 LYS 70 HA 0.12 -0.00 0.23 -0.75 4.32 3.91 1arzC1 LYS 70 HB2 0.27 0.03 0.04 -0.04 1.87 2.17 1arzC1 LYS 70 HB3 0.36 -0.19 -0.02 -0.04 1.79 1.90 1arzC1 LYS 70 HG2 0.11 0.32 0.10 -0.04 1.46 1.95 1arzC1 LYS 70 HG3 0.06 0.05 -0.21 -0.04 1.46 1.31 1arzC1 LYS 70 HD2 0.19 0.01 -0.02 -0.04 1.69 1.83 1arzC1 LYS 70 HD3 0.23 -0.19 0.05 -0.04 1.68 1.74 1arzC1 LYS 70 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1arzC1 LYS 70 HE3 0.05 0.01 -0.03 -0.04 2.99 2.97 1arzC1 ASP 71 H -0.00 0.06 -0.68 -0.55 8.40 7.23 1arzC1 ASP 71 HA -0.14 0.30 0.97 -0.75 4.63 5.00 1arzC1 ASP 71 HB2 -0.01 -0.05 -0.02 -0.04 2.71 2.58 1arzC1 ASP 71 HB3 -0.03 0.01 0.09 -0.04 2.70 2.73 1arzC1 ASP 72 H -0.02 0.86 0.08 -0.55 8.40 8.77 1arzC1 ASP 72 HA 0.03 0.15 0.59 -0.75 4.63 4.64 1arzC1 ASP 72 HB2 0.19 0.05 0.08 -0.04 2.71 2.98 1arzC1 ASP 72 HB3 0.11 0.11 0.06 -0.04 2.70 2.94 1arzC1 PHE 73 H -0.32 0.28 -0.31 -0.55 8.34 7.44 1arzC1 PHE 73 HA 0.02 0.09 0.56 -0.75 4.62 4.53 1arzC1 PHE 73 HB2 0.03 0.03 -0.11 -0.04 3.15 3.06 1arzC1 PHE 73 HB3 0.01 -0.08 -0.55 -0.04 3.06 2.40 1arzC1 PHE 73 HD2 0.08 -0.00 -0.60 -0.04 7.28 6.72 1arzC1 PHE 73 HE2 0.19 0.01 -0.31 -0.04 7.38 7.23 1arzC1 PHE 73 HZ 0.29 -0.06 -0.20 -0.04 7.32 7.31 1arzC1 ASP 74 H 0.29 0.66 0.38 -0.55 8.40 9.17 1arzC1 ASP 74 HA 0.05 0.24 0.93 -0.75 4.63 5.10 1arzC1 ASP 74 HB2 0.11 -0.00 0.16 -0.04 2.71 2.93 1arzC1 ASP 74 HB3 0.07 0.06 0.09 -0.04 2.70 2.87 1arzC1 VAL 75 H 0.23 0.29 0.37 -0.55 8.24 8.58 1arzC1 VAL 75 HA 0.24 0.44 1.13 -0.75 4.13 5.19 1arzC1 VAL 75 HB 0.09 -0.12 0.02 -0.04 2.12 2.07 1arzC1 VAL 75 HG13 0.12 0.01 -0.25 -0.04 0.97 0.81 1arzC1 VAL 75 HG23 0.10 0.03 -0.10 -0.04 0.95 0.94 1arzC1 PHE 76 H 0.30 0.83 0.22 -0.55 8.34 9.13 1arzC1 PHE 76 HA -0.26 0.03 0.88 -0.75 4.62 4.51 1arzC1 PHE 76 HB2 -0.01 0.08 -0.12 -0.04 3.15 3.07 1arzC1 PHE 76 HB3 0.04 0.03 0.03 -0.04 3.06 3.12 1arzC1 PHE 76 HD2 -0.25 0.01 -0.40 -0.04 7.28 6.60 1arzC1 PHE 76 HE2 -0.02 -0.09 -0.24 -0.04 7.38 6.98 1arzC1 PHE 76 HZ -0.15 -0.15 -0.17 -0.04 7.32 6.81 1arzC1 ILE 77 H -0.46 0.69 0.28 -0.55 8.25 8.21 1arzC1 ILE 77 HA 0.09 0.22 0.80 -0.75 4.18 4.53 1arzC1 ILE 77 HB -0.21 0.09 0.18 -0.04 1.89 1.92 1arzC1 ILE 77 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.37 1arzC1 ILE 77 HG13 -0.05 0.01 -0.24 -0.04 1.21 0.89 1arzC1 ILE 77 HG23 -0.14 -0.04 -0.21 -0.04 0.93 0.49 1arzC1 ILE 77 HD13 -0.11 -0.00 -0.15 -0.04 0.88 0.58 1arzC1 ASP 78 H 0.27 0.74 0.33 -0.55 8.40 9.19 1arzC1 ASP 78 HA 0.24 0.09 1.01 -0.75 4.63 5.22 1arzC1 ASP 78 HB2 0.54 0.13 -0.14 -0.04 2.71 3.20 1arzC1 ASP 78 HB3 0.18 -0.03 0.10 -0.04 2.70 2.91 1arzC1 PHE 79 H 0.24 0.23 -0.07 -0.55 8.34 8.18 1arzC1 PHE 79 HA 0.01 0.07 0.64 -0.75 4.62 4.59 1arzC1 PHE 79 HB2 -0.04 0.07 -0.09 -0.04 3.15 3.05 1arzC1 PHE 79 HB3 -0.02 -0.03 0.09 -0.04 3.06 3.06 1arzC1 PHE 79 HD2 -0.05 -0.11 -0.55 -0.04 7.28 6.53 1arzC1 PHE 79 HE2 -0.22 0.03 -0.18 -0.04 7.38 6.96 1arzC1 PHE 79 HZ -1.12 0.03 -0.15 -0.04 7.32 6.05 1arzC1 THR 80 H 0.03 0.06 -0.20 -0.55 8.28 7.62 1arzC1 THR 80 HA 0.03 0.24 0.84 -0.75 4.39 4.75 1arzC1 THR 80 HB -0.01 0.00 0.16 -0.04 4.32 4.43 1arzC1 THR 80 HG23 0.12 -0.00 -0.20 -0.04 1.22 1.10 1arzC1 ARG 81 H -0.08 0.16 0.18 -0.55 8.46 8.17 1arzC1 ARG 81 HA -0.15 0.29 0.72 -0.75 4.34 4.45 1arzC1 ARG 81 HB2 -0.06 -0.14 0.03 -0.04 1.90 1.68 1arzC1 ARG 81 HB3 -0.09 0.09 0.07 -0.04 1.80 1.82 1arzC1 ARG 81 HG2 -0.04 -0.11 -0.28 -0.04 1.67 1.20 1arzC1 ARG 81 HG3 -0.04 0.05 -0.02 -0.04 1.67 1.62 1arzC1 ARG 81 HD2 -0.08 0.03 0.06 -0.04 3.22 3.19 1arzC1 ARG 81 HD3 -0.09 0.20 0.21 -0.04 3.22 3.50 1arzC1 PRO 82 HA -0.03 0.07 0.20 -0.51 4.44 4.17 1arzC1 PRO 82 HB2 0.01 0.05 -0.04 -0.04 2.28 2.25 1arzC1 PRO 82 HB3 -0.65 0.05 -0.15 -0.04 2.02 1.23 1arzC1 PRO 82 HG2 -0.11 -0.14 0.07 -0.04 2.03 1.81 1arzC1 PRO 82 HG3 -0.19 0.24 -0.00 -0.04 2.03 2.03 1arzC1 PRO 82 HD2 -0.18 0.11 0.20 -0.04 3.68 3.76 1arzC1 PRO 82 HD3 -0.41 0.35 0.09 -0.04 3.65 3.64 1arzC1 GLU 83 H -0.04 0.17 -0.10 -0.55 8.60 8.09 1arzC1 GLU 83 HA 0.02 0.09 0.30 -0.75 4.29 3.95 1arzC1 GLU 83 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.06 1arzC1 GLU 83 HB3 0.00 0.09 0.07 -0.04 1.99 2.11 1arzC1 GLU 83 HG2 -0.01 0.11 0.04 -0.04 2.34 2.43 1arzC1 GLU 83 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 1arzC1 GLY 84 H -0.04 0.05 -0.20 -0.55 8.43 7.70 1arzC1 GLY 84 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 1arzC1 GLY 84 HA3 -0.06 -0.04 0.35 -0.51 4.01 3.74 1arzC1 THR 85 H -0.22 0.54 -0.04 -0.55 8.28 8.01 1arzC1 THR 85 HA -0.73 -0.08 0.15 -0.75 4.39 2.98 1arzC1 THR 85 HB 0.13 0.15 -0.04 -0.04 4.32 4.51 1arzC1 THR 85 HG23 0.00 0.01 -0.14 -0.04 1.22 1.04 1arzC1 LEU 86 H -0.02 0.56 -0.53 -0.55 8.37 7.84 1arzC1 LEU 86 HA -0.04 -0.01 0.29 -0.75 4.35 3.83 1arzC1 LEU 86 HB2 0.02 0.29 0.25 -0.04 1.64 2.16 1arzC1 LEU 86 HB3 0.00 -0.06 0.03 -0.04 1.64 1.58 1arzC1 LEU 86 HG 0.09 0.20 -0.21 -0.04 1.64 1.68 1arzC1 LEU 86 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1arzC1 LEU 86 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1arzC1 ASN 87 H 0.06 0.48 0.13 -0.55 8.53 8.65 1arzC1 ASN 87 HA 0.04 0.01 0.48 -0.75 4.76 4.53 1arzC1 ASN 87 HB2 0.10 -0.03 0.12 -0.04 2.88 3.02 1arzC1 ASN 87 HB3 0.03 -0.01 0.12 -0.04 2.79 2.89 1arzC1 ASN 87 HD21 0.06 -0.07 -0.00 -0.04 7.03 6.97 1arzC1 ASN 87 HD22 0.11 -0.08 0.09 -0.04 7.74 7.82 1arzC1 HIS 88 H 0.55 0.28 -0.19 -0.55 8.41 8.50 1arzC1 HIS 88 HA -0.34 -0.06 0.12 -0.75 4.63 3.59 1arzC1 HIS 88 HB2 -0.22 0.25 -0.05 -0.04 3.26 3.21 1arzC1 HIS 88 HB3 -0.94 0.00 -0.10 -0.04 3.20 2.11 1arzC1 HIS 88 HD2 0.58 0.01 -0.15 -0.04 6.97 7.36 1arzC1 HIS 88 HE1 0.01 -0.04 -0.10 -0.04 7.75 7.57 1arzC1 LEU 89 H -0.01 0.27 -0.97 -0.55 8.37 7.11 1arzC1 LEU 89 HA -0.08 -0.02 0.30 -0.75 4.35 3.80 1arzC1 LEU 89 HB2 -0.09 0.02 0.05 -0.04 1.64 1.58 1arzC1 LEU 89 HB3 -0.05 0.40 0.35 -0.04 1.64 2.29 1arzC1 LEU 89 HG -0.15 -0.14 -0.11 -0.04 1.64 1.19 1arzC1 LEU 89 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.62 1arzC1 LEU 89 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.66 1arzC1 ALA 90 H -0.01 0.57 0.25 -0.55 8.40 8.66 1arzC1 ALA 90 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 1arzC1 ALA 90 HB3 0.02 -0.05 0.21 -0.04 1.41 1.55 1arzC1 PHE 91 H 0.11 0.17 0.03 -0.55 8.34 8.11 1arzC1 PHE 91 HA -0.21 -0.04 0.33 -0.75 4.62 3.95 1arzC1 PHE 91 HB2 -0.15 -0.08 0.04 -0.04 3.15 2.92 1arzC1 PHE 91 HB3 -0.20 0.05 -0.03 -0.04 3.06 2.84 1arzC1 PHE 91 HD2 -0.17 0.07 -0.13 -0.04 7.28 7.00 1arzC1 PHE 91 HE2 0.02 0.06 -0.09 -0.04 7.38 7.33 1arzC1 PHE 91 HZ 0.10 0.01 -0.16 -0.04 7.32 7.23 1arzC1 CYS 92 H 0.07 0.44 -0.20 -0.55 8.50 8.27 1arzC1 CYS 92 HA 0.12 -0.08 0.22 -0.75 4.58 4.09 1arzC1 CYS 92 HB2 -0.04 0.22 0.10 -0.04 2.97 3.21 1arzC1 CYS 92 HB3 0.05 0.13 0.03 -0.04 2.97 3.14 1arzC1 ARG 93 H -0.03 0.70 -0.36 -0.55 8.46 8.21 1arzC1 ARG 93 HA 0.00 0.06 0.65 -0.75 4.34 4.30 1arzC1 ARG 93 HB2 -0.03 -0.14 0.28 -0.04 1.90 1.97 1arzC1 ARG 93 HB3 -0.01 -0.08 0.03 -0.04 1.80 1.70 1arzC1 ARG 93 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 1arzC1 ARG 93 HG3 -0.02 0.31 0.07 -0.04 1.67 1.99 1arzC1 ARG 93 HD2 -0.02 -0.12 -0.03 -0.04 3.22 3.00 1arzC1 ARG 93 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 1arzC1 GLN 94 H -0.06 0.21 0.08 -0.55 8.47 8.16 1arzC1 GLN 94 HA 0.00 -0.01 0.36 -0.75 4.36 3.96 1arzC1 HIS 95 H -0.07 0.41 -0.19 -0.55 8.41 8.01 1arzC1 HIS 95 HA -0.15 0.04 0.26 -0.75 4.63 4.02 1arzC1 HIS 95 HB2 -0.27 -0.00 -0.15 -0.04 3.26 2.80 1arzC1 HIS 95 HB3 -0.18 0.03 0.02 -0.04 3.20 3.03 1arzC1 HIS 95 HD2 -0.25 -0.01 -0.06 -0.04 6.97 6.60 1arzC1 HIS 95 HE1 -0.33 -0.04 -0.01 -0.04 7.75 7.33 1arzC1 GLY 96 H 0.01 0.16 -0.91 -0.55 8.43 7.14 1arzC1 GLY 96 HA2 0.03 -0.01 0.52 -0.51 4.01 4.04 1arzC1 GLY 96 HA3 0.02 -0.07 0.32 -0.51 4.01 3.78 1arzC1 LYS 97 H 0.09 0.64 0.31 -0.55 8.42 8.90 1arzC1 LYS 97 HA 0.10 0.23 1.05 -0.75 4.32 4.94 1arzC1 LYS 97 HB2 0.33 -0.20 0.03 -0.04 1.87 1.99 1arzC1 LYS 97 HB3 0.39 0.07 -0.03 -0.04 1.79 2.18 1arzC1 LYS 97 HG2 0.04 0.21 -0.22 -0.04 1.46 1.45 1arzC1 LYS 97 HG3 0.07 -0.16 -0.15 -0.04 1.46 1.18 1arzC1 LYS 97 HD2 -0.38 -0.25 -0.33 -0.04 1.69 0.70 1arzC1 LYS 97 HD3 0.10 0.33 0.19 -0.04 1.68 2.26 1arzC1 LYS 97 HE2 -0.26 0.48 0.33 -0.04 2.99 3.50 1arzC1 LYS 97 HE3 -0.09 -0.02 0.14 -0.04 2.99 2.98 1arzC1 GLY 98 H 0.12 0.27 0.28 -0.55 8.43 8.55 1arzC1 GLY 98 HA2 0.09 0.06 0.63 -0.51 4.01 4.28 1arzC1 GLY 98 HA3 0.10 0.06 0.44 -0.51 4.01 4.10 1arzC1 MET 99 H 0.10 0.41 0.33 -0.55 8.47 8.77 1arzC1 MET 99 HA 0.22 0.21 0.93 -0.75 4.52 5.13 1arzC1 MET 99 HB2 0.08 -0.05 0.05 -0.04 2.15 2.18 1arzC1 MET 99 HB3 0.12 -0.17 0.02 -0.04 2.03 1.95 1arzC1 MET 99 HG2 0.10 0.09 -0.18 -0.04 2.63 2.60 1arzC1 MET 99 HG3 0.04 0.09 -0.05 -0.04 2.56 2.60 1arzC1 MET 99 HE3 -0.07 0.06 -0.08 -0.04 2.10 1.97 1arzC1 VAL 100 H 0.21 0.44 0.21 -0.55 8.24 8.56 1arzC1 VAL 100 HA 0.22 0.12 0.74 -0.75 4.13 4.46 1arzC1 VAL 100 HB 0.12 -0.08 0.08 -0.04 2.12 2.20 1arzC1 VAL 100 HG13 0.14 0.01 -0.08 -0.04 0.97 1.00 1arzC1 VAL 100 HG23 0.14 0.03 -0.23 -0.04 0.95 0.86 1arzC1 ILE 101 H 0.24 0.50 0.21 -0.55 8.25 8.65 1arzC1 ILE 101 HA 0.11 0.16 1.20 -0.75 4.18 4.90 1arzC1 ILE 101 HB -0.06 0.01 0.14 -0.04 1.89 1.93 1arzC1 ILE 101 HG12 0.04 -0.03 -0.13 -0.04 1.49 1.33 1arzC1 ILE 101 HG13 0.01 0.04 -0.09 -0.04 1.21 1.12 1arzC1 ILE 101 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.80 1arzC1 ILE 101 HD13 -0.33 0.01 -0.11 -0.04 0.88 0.41 1arzC1 GLY 102 H -0.41 0.60 0.39 -0.55 8.43 8.46 1arzC1 GLY 102 HA2 0.17 0.34 0.81 -0.51 4.01 4.82 1arzC1 GLY 102 HA3 -1.60 -0.06 0.21 -0.51 4.01 2.05 1arzC1 THR 103 H -0.13 0.02 0.10 -0.55 8.28 7.74 1arzC1 THR 103 HA -0.19 0.09 0.41 -0.75 4.39 3.95 1arzC1 THR 103 HB 0.01 0.03 -0.11 -0.04 4.32 4.20 1arzC1 THR 103 HG23 -0.38 0.02 -0.41 -0.04 1.22 0.41 1arzC1 THR 104 H -0.21 0.17 0.17 -0.55 8.28 7.87 1arzC1 THR 104 HA -0.08 0.25 0.93 -0.75 4.39 4.73 1arzC1 THR 104 HB -0.12 -0.10 0.13 -0.04 4.32 4.19 1arzC1 THR 104 HG23 -0.10 0.03 -0.05 -0.04 1.22 1.06 1arzC1 GLY 105 H -0.11 0.16 0.13 -0.55 8.43 8.06 1arzC1 GLY 105 HA2 -0.12 0.10 0.24 -0.51 4.01 3.72 1arzC1 GLY 105 HA3 -0.20 0.16 0.75 -0.51 4.01 4.21 1arzC1 PHE 106 H 0.01 0.03 -0.06 -0.55 8.34 7.76 1arzC1 PHE 106 HA -0.01 0.02 0.35 -0.75 4.62 4.23 1arzC1 PHE 106 HB2 0.12 0.03 -0.02 -0.04 3.15 3.24 1arzC1 PHE 106 HB3 0.05 0.02 -0.12 -0.04 3.06 2.96 1arzC1 PHE 106 HD2 0.24 -0.01 -0.11 -0.04 7.28 7.36 1arzC1 PHE 106 HE2 -0.08 0.11 -0.16 -0.04 7.38 7.21 1arzC1 PHE 106 HZ -0.20 -0.04 -0.21 -0.04 7.32 6.82 1arzC1 ASP 107 H 0.14 0.05 0.20 -0.55 8.40 8.25 1arzC1 ASP 107 HA 0.04 0.21 0.58 -0.75 4.63 4.70 1arzC1 ASP 107 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 1arzC1 ASP 107 HB3 0.03 0.14 0.15 -0.04 2.70 2.97 1arzC1 GLU 108 H 0.04 0.24 0.13 -0.55 8.60 8.45 1arzC1 GLU 108 HA 0.05 0.09 0.29 -0.75 4.29 3.97 1arzC1 GLU 108 HB2 0.03 0.08 0.05 -0.04 2.09 2.21 1arzC1 GLU 108 HB3 0.03 0.05 0.12 -0.04 1.99 2.16 1arzC1 GLU 108 HG2 0.02 0.04 -0.15 -0.04 2.34 2.21 1arzC1 GLU 108 HG3 0.02 0.09 -0.00 -0.04 2.34 2.41 1arzC1 ALA 109 H 0.03 0.01 -0.51 -0.55 8.40 7.38 1arzC1 ALA 109 HA 0.01 0.17 0.43 -0.75 4.34 4.19 1arzC1 ALA 109 HB3 0.01 0.01 0.02 -0.04 1.41 1.42 1arzC1 GLY 110 H 0.04 0.11 -0.02 -0.55 8.43 8.01 1arzC1 GLY 110 HA2 -0.05 0.06 0.36 -0.51 4.01 3.88 1arzC1 GLY 110 HA3 0.02 -0.00 0.29 -0.51 4.01 3.80 1arzC1 LYS 111 H 0.01 0.43 -0.42 -0.55 8.42 7.88 1arzC1 LYS 111 HA -0.08 -0.02 0.16 -0.75 4.32 3.62 1arzC1 LYS 111 HB2 0.04 0.25 -0.03 -0.04 1.87 2.08 1arzC1 LYS 111 HB3 0.06 0.03 -0.05 -0.04 1.79 1.79 1arzC1 LYS 111 HG2 0.19 -0.03 -0.14 -0.04 1.46 1.43 1arzC1 LYS 111 HG3 0.15 -0.10 -0.28 -0.04 1.46 1.19 1arzC1 LYS 111 HD2 0.11 0.12 -0.77 -0.04 1.69 1.12 1arzC1 LYS 111 HD3 0.06 -0.06 -0.19 -0.04 1.68 1.46 1arzC1 LYS 111 HE2 0.06 0.03 -0.09 -0.04 2.99 2.95 1arzC1 LYS 111 HE3 0.10 -0.06 -0.11 -0.04 2.99 2.88 1arzC1 GLN 112 H -0.02 0.30 -0.58 -0.55 8.47 7.62 1arzC1 GLN 112 HA -0.01 0.05 0.39 -0.75 4.36 4.03 1arzC1 GLN 112 HB2 -0.00 0.04 0.16 -0.04 2.15 2.31 1arzC1 GLN 112 HB3 -0.01 0.07 0.14 -0.04 2.02 2.17 1arzC1 GLN 112 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 1arzC1 GLN 112 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.22 1arzC1 GLN 112 HE21 -0.00 0.04 -0.03 -0.04 6.97 6.94 1arzC1 GLN 112 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.61 1arzC1 ALA 113 H -0.06 0.41 0.02 -0.55 8.40 8.22 1arzC1 ALA 113 HA -0.04 0.02 0.42 -0.75 4.34 3.98 1arzC1 ALA 113 HB3 -0.08 0.00 0.11 -0.04 1.41 1.41 1arzC1 ILE 114 H -0.19 0.49 -0.18 -0.55 8.25 7.83 1arzC1 ILE 114 HA -0.15 -0.01 0.18 -0.75 4.18 3.44 1arzC1 ILE 114 HB -0.17 0.16 0.03 -0.04 1.89 1.87 1arzC1 ILE 114 HG12 -1.02 -0.05 -0.11 -0.04 1.49 0.27 1arzC1 ILE 114 HG13 -0.47 -0.01 -0.09 -0.04 1.21 0.61 1arzC1 ILE 114 HG23 -0.11 -0.00 -0.22 -0.04 0.93 0.56 1arzC1 ILE 114 HD13 -0.73 -0.03 -0.21 -0.04 0.88 -0.13 1arzC1 ARG 115 H -0.04 0.35 -0.39 -0.55 8.46 7.82 1arzC1 ARG 115 HA 0.02 -0.05 0.28 -0.75 4.34 3.84 1arzC1 ARG 115 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 1arzC1 ARG 115 HB3 -0.01 0.22 0.27 -0.04 1.80 2.24 1arzC1 ARG 115 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.61 1arzC1 ARG 115 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1arzC1 ARG 115 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1arzC1 ARG 115 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1arzC1 ASP 116 H -0.02 0.56 -0.10 -0.55 8.40 8.29 1arzC1 ASP 116 HA -0.00 -0.00 0.32 -0.75 4.63 4.19 1arzC1 ASP 116 HB2 -0.02 0.06 0.28 -0.04 2.71 2.99 1arzC1 ASP 116 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1arzC1 ALA 117 H -0.02 0.54 0.10 -0.55 8.40 8.47 1arzC1 ALA 117 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 1arzC1 ALA 117 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 1arzC1 ALA 118 H 0.02 0.47 -0.55 -0.55 8.40 7.78 1arzC1 ALA 118 HA 0.08 0.19 0.38 -0.75 4.34 4.23 1arzC1 ALA 118 HB3 0.09 -0.04 0.04 -0.04 1.41 1.45 1arzC1 ALA 119 H 0.03 0.68 -0.29 -0.55 8.40 8.27 1arzC1 ALA 119 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 1arzC1 ALA 119 HB3 0.01 -0.03 0.10 -0.04 1.41 1.46 1arzC1 ASP 120 H 0.03 0.21 -0.07 -0.55 8.40 8.03 1arzC1 ASP 120 HA 0.03 0.15 0.92 -0.75 4.63 4.98 1arzC1 ASP 120 HB2 0.02 0.07 -0.00 -0.04 2.71 2.75 1arzC1 ASP 120 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.62 1arzC1 ILE 121 H 0.04 0.17 0.19 -0.55 8.25 8.11 1arzC1 ILE 121 HA 0.05 0.41 0.96 -0.75 4.18 4.85 1arzC1 ILE 121 HB 0.06 0.01 -0.07 -0.04 1.89 1.85 1arzC1 ILE 121 HG12 0.02 -0.05 0.07 -0.04 1.49 1.50 1arzC1 ILE 121 HG13 0.04 0.02 -0.10 -0.04 1.21 1.12 1arzC1 ILE 121 HG23 0.04 0.03 -0.02 -0.04 0.93 0.93 1arzC1 ILE 121 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.63 1arzC1 ALA 122 H 0.06 0.22 0.09 -0.55 8.40 8.22 1arzC1 ALA 122 HA 0.14 0.34 0.85 -0.75 4.34 4.92 1arzC1 ALA 122 HB3 -0.03 -0.00 -0.22 -0.04 1.41 1.12 1arzC1 ILE 123 H 0.17 0.66 0.26 -0.55 8.25 8.80 1arzC1 ILE 123 HA 0.10 0.30 0.97 -0.75 4.18 4.80 1arzC1 ILE 123 HB 0.14 -0.04 -0.04 -0.04 1.89 1.91 1arzC1 ILE 123 HG12 0.05 0.01 -0.29 -0.04 1.49 1.21 1arzC1 ILE 123 HG13 0.08 0.12 -0.43 -0.04 1.21 0.94 1arzC1 ILE 123 HG23 0.06 -0.05 -0.29 -0.04 0.93 0.61 1arzC1 ILE 123 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1arzC1 VAL 124 H 0.17 0.31 -0.08 -0.55 8.24 8.08 1arzC1 VAL 124 HA 0.18 0.14 0.66 -0.75 4.13 4.35 1arzC1 VAL 124 HB 0.21 0.05 0.14 -0.04 2.12 2.47 1arzC1 VAL 124 HG13 0.24 -0.05 -0.22 -0.04 0.97 0.90 1arzC1 VAL 124 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 1arzC1 PHE 125 H 0.27 0.62 0.05 -0.55 8.34 8.73 1arzC1 PHE 125 HA 0.11 0.26 1.04 -0.75 4.62 5.27 1arzC1 PHE 125 HB2 0.03 -0.04 -0.04 -0.04 3.15 3.06 1arzC1 PHE 125 HB3 0.02 0.07 0.12 -0.04 3.06 3.23 1arzC1 PHE 125 HD2 0.01 0.16 0.00 -0.04 7.28 7.41 1arzC1 PHE 125 HE2 0.04 0.09 -0.15 -0.04 7.38 7.32 1arzC1 PHE 125 HZ 0.57 -0.14 -0.15 -0.04 7.32 7.56 1arzC1 ALA 126 H 0.23 0.68 0.21 -0.55 8.40 8.98 1arzC1 ALA 126 HA -0.36 0.12 0.81 -0.75 4.34 4.16 1arzC1 ALA 126 HB3 -0.86 -0.02 -0.05 -0.04 1.41 0.44 1arzC1 ALA 127 H -0.30 0.16 0.12 -0.55 8.40 7.83 1arzC1 ALA 127 HA -0.15 0.23 0.59 -0.75 4.34 4.26 1arzC1 ALA 127 HB3 -0.18 -0.04 -0.14 -0.04 1.41 1.01 1arzC1 ASN 128 H -0.29 0.18 -0.10 -0.55 8.53 7.77 1arzC1 ASN 128 HA -0.10 0.14 0.65 -0.75 4.76 4.70 1arzC1 ASN 128 HB2 -0.17 0.02 -0.33 -0.04 2.88 2.36 1arzC1 ASN 128 HB3 -0.15 0.03 -0.08 -0.04 2.79 2.55 1arzC1 ASN 128 HD21 0.06 -0.00 -0.07 -0.04 7.03 6.98 1arzC1 ASN 128 HD22 -0.12 0.04 -0.04 -0.04 7.74 7.58 1arzC1 PHE 129 H 0.31 0.14 0.03 -0.55 8.34 8.27 1arzC1 PHE 129 HA 0.08 0.28 0.92 -0.75 4.62 5.15 1arzC1 PHE 129 HB2 0.33 -0.06 0.09 -0.04 3.15 3.47 1arzC1 PHE 129 HB3 0.21 0.05 0.19 -0.04 3.06 3.47 1arzC1 PHE 129 HD2 0.11 0.01 -0.32 -0.04 7.28 7.04 1arzC1 PHE 129 HE2 0.00 0.10 -0.15 -0.04 7.38 7.30 1arzC1 PHE 129 HZ 0.14 0.19 -0.27 -0.04 7.32 7.35 1arzC1 SER 130 H 0.17 0.02 -0.30 -0.55 8.46 7.80 1arzC1 SER 130 HA 0.18 0.36 0.71 -0.75 4.49 4.99 1arzC1 SER 130 HB2 0.15 -0.01 -0.00 -0.04 3.95 4.05 1arzC1 SER 130 HB3 0.33 0.00 -0.12 -0.04 3.93 4.10 1arzC1 VAL 131 H 0.08 0.17 0.08 -0.55 8.24 8.01 1arzC1 VAL 131 HA 0.02 0.20 0.39 -0.75 4.13 3.98 1arzC1 VAL 131 HB 0.06 -0.13 0.19 -0.04 2.12 2.20 1arzC1 VAL 131 HG13 0.03 0.04 -0.11 -0.04 0.97 0.88 1arzC1 VAL 131 HG23 0.04 0.05 0.01 -0.04 0.95 1.01 1arzC1 GLY 132 H 0.12 0.12 0.01 -0.55 8.43 8.13 1arzC1 GLY 132 HA2 0.12 0.13 0.27 -0.51 4.01 4.01 1arzC1 GLY 132 HA3 0.31 0.06 0.32 -0.51 4.01 4.19 1arzC1 VAL 133 H -0.22 0.01 -0.37 -0.55 8.24 7.10 1arzC1 VAL 133 HA -0.14 0.02 -0.05 -0.75 4.13 3.21 1arzC1 VAL 133 HB -0.18 -0.03 -0.11 -0.04 2.12 1.77 1arzC1 VAL 133 HG13 -0.19 0.01 -0.21 -0.04 0.97 0.55 1arzC1 VAL 133 HG23 -0.67 -0.01 -0.10 -0.04 0.95 0.13 1arzC1 ASN 134 H -0.05 0.40 -0.37 -0.55 8.53 7.97 1arzC1 ASN 134 HA -0.07 -0.02 0.42 -0.75 4.76 4.33 1arzC1 ASN 134 HB2 -0.04 0.18 0.15 -0.04 2.88 3.13 1arzC1 ASN 134 HB3 -0.06 -0.03 -0.02 -0.04 2.79 2.63 1arzC1 ASN 134 HD21 -0.16 0.17 -0.01 -0.04 7.03 6.99 1arzC1 ASN 134 HD22 -0.06 0.74 0.05 -0.04 7.74 8.43 1arzC1 VAL 135 H -0.00 0.51 -0.05 -0.55 8.24 8.15 1arzC1 VAL 135 HA 0.00 0.02 0.17 -0.75 4.13 3.57 1arzC1 VAL 135 HB 0.04 0.06 0.13 -0.04 2.12 2.30 1arzC1 VAL 135 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1arzC1 VAL 135 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1arzC1 MET 136 H 0.02 0.61 -0.15 -0.55 8.47 8.40 1arzC1 MET 136 HA 0.03 -0.02 0.32 -0.75 4.52 4.09 1arzC1 MET 136 HB2 0.06 -0.05 -0.09 -0.04 2.15 2.02 1arzC1 MET 136 HB3 -0.01 0.09 -0.01 -0.04 2.03 2.06 1arzC1 MET 136 HG2 0.00 0.05 -0.37 -0.04 2.63 2.27 1arzC1 MET 136 HG3 0.04 -0.03 -0.12 -0.04 2.56 2.40 1arzC1 MET 136 HE3 -0.03 -0.01 -0.16 -0.04 2.10 1.85 1arzC1 LEU 137 H -0.03 0.79 -0.16 -0.55 8.37 8.43 1arzC1 LEU 137 HA -0.02 -0.08 0.27 -0.75 4.35 3.77 1arzC1 LEU 137 HB2 -0.06 0.19 0.25 -0.04 1.64 1.98 1arzC1 LEU 137 HB3 -0.04 0.01 0.05 -0.04 1.64 1.63 1arzC1 LEU 137 HG -0.05 0.02 -0.01 -0.04 1.64 1.56 1arzC1 LEU 137 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.68 1arzC1 LEU 137 HD23 -0.10 -0.05 -0.07 -0.04 0.89 0.63 1arzC1 LYS 138 H -0.01 0.49 -0.39 -0.55 8.42 7.96 1arzC1 LYS 138 HA 0.00 0.03 0.54 -0.75 4.32 4.14 1arzC1 LYS 138 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 1arzC1 LYS 138 HB3 0.01 0.01 0.14 -0.04 1.79 1.90 1arzC1 LYS 138 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 1arzC1 LYS 138 HG3 0.00 -0.03 0.00 -0.04 1.46 1.39 1arzC1 LYS 138 HD2 -0.00 -0.00 0.08 -0.04 1.69 1.72 1arzC1 LYS 138 HD3 -0.01 0.07 0.09 -0.04 1.68 1.79 1arzC1 LYS 138 HE2 0.00 -0.17 0.23 -0.04 2.99 3.01 1arzC1 LYS 138 HE3 0.00 0.03 0.09 -0.04 2.99 3.08 1arzC1 LEU 139 H 0.02 0.51 0.17 -0.55 8.37 8.52 1arzC1 LEU 139 HA 0.02 -0.02 0.43 -0.75 4.35 4.03 1arzC1 LEU 139 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 1arzC1 LEU 139 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1arzC1 LEU 139 HG 0.02 0.13 -0.04 -0.04 1.64 1.71 1arzC1 LEU 139 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1arzC1 LEU 139 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1arzC1 LEU 140 H 0.04 0.66 -0.40 -0.55 8.37 8.13 1arzC1 LEU 140 HA 0.16 -0.07 0.26 -0.75 4.35 3.96 1arzC1 LEU 140 HB2 0.04 0.21 0.02 -0.04 1.64 1.87 1arzC1 LEU 140 HB3 0.07 0.01 -0.14 -0.04 1.64 1.54 1arzC1 LEU 140 HG 0.09 -0.03 -0.05 -0.04 1.64 1.60 1arzC1 LEU 140 HD13 0.06 0.02 -0.15 -0.04 0.93 0.81 1arzC1 LEU 140 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1arzC1 GLU 141 H 0.03 0.36 -0.13 -0.55 8.60 8.32 1arzC1 GLU 141 HA 0.03 0.05 0.31 -0.75 4.29 3.92 1arzC1 GLU 141 HB2 0.01 0.07 0.20 -0.04 2.09 2.33 1arzC1 GLU 141 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1arzC1 GLU 141 HG2 0.03 0.08 0.09 -0.04 2.34 2.49 1arzC1 GLU 141 HG3 0.02 0.12 0.21 -0.04 2.34 2.64 1arzC1 LYS 142 H 0.01 0.32 -0.18 -0.55 8.42 8.01 1arzC1 LYS 142 HA -0.02 0.01 0.35 -0.75 4.32 3.91 1arzC1 LYS 142 HB2 -0.01 0.12 0.22 -0.04 1.87 2.17 1arzC1 LYS 142 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 1arzC1 LYS 142 HG2 0.00 0.13 0.05 -0.04 1.46 1.61 1arzC1 LYS 142 HG3 0.00 -0.07 0.02 -0.04 1.46 1.38 1arzC1 LYS 142 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1arzC1 LYS 142 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1arzC1 LYS 142 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1arzC1 LYS 142 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1arzC1 ALA 143 H -0.02 0.55 -0.02 -0.55 8.40 8.37 1arzC1 ALA 143 HA -0.20 -0.06 0.26 -0.75 4.34 3.58 1arzC1 ALA 143 HB3 -0.24 -0.01 0.05 -0.04 1.41 1.16 1arzC1 ALA 144 H -0.07 0.63 -0.01 -0.55 8.40 8.41 1arzC1 ALA 144 HA -0.32 -0.08 0.23 -0.75 4.34 3.41 1arzC1 ALA 144 HB3 0.08 0.02 0.03 -0.04 1.41 1.49 1arzC1 LYS 145 H -0.08 0.56 -0.50 -0.55 8.42 7.85 1arzC1 LYS 145 HA -0.04 0.05 0.33 -0.75 4.32 3.91 1arzC1 LYS 145 HB2 -0.03 0.08 0.18 -0.04 1.87 2.06 1arzC1 LYS 145 HB3 -0.05 0.16 0.34 -0.04 1.79 2.19 1arzC1 LYS 145 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.34 1arzC1 LYS 145 HG3 -0.02 -0.03 -0.10 -0.04 1.46 1.26 1arzC1 LYS 145 HD2 -0.01 0.10 0.10 -0.04 1.69 1.84 1arzC1 LYS 145 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.58 1arzC1 LYS 145 HE2 -0.01 0.06 0.10 -0.04 2.99 3.10 1arzC1 LYS 145 HE3 -0.00 -0.02 0.06 -0.04 2.99 2.98 1arzC1 VAL 146 H -0.11 0.36 0.11 -0.55 8.24 8.06 1arzC1 VAL 146 HA -0.03 0.04 0.47 -0.75 4.13 3.86 1arzC1 VAL 146 HB -0.12 0.03 0.18 -0.04 2.12 2.17 1arzC1 VAL 146 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.71 1arzC1 VAL 146 HG23 -0.03 -0.01 0.05 -0.04 0.95 0.91 1arzC1 MET 147 H -0.31 0.55 0.04 -0.55 8.47 8.19 1arzC1 MET 147 HA -0.51 0.13 0.72 -0.75 4.52 4.11 1arzC1 MET 147 HB2 -0.63 0.02 -0.12 -0.04 2.15 1.37 1arzC1 MET 147 HB3 -0.53 -0.06 0.01 -0.04 2.03 1.42 1arzC1 MET 147 HG2 -0.14 0.02 -0.11 -0.04 2.63 2.36 1arzC1 MET 147 HG3 -0.20 -0.02 -0.08 -0.04 2.56 2.22 1arzC1 MET 147 HE3 -0.08 -0.00 -0.12 -0.04 2.10 1.86 1arzC1 GLY 148 H -0.24 0.60 -0.31 -0.55 8.43 7.93 1arzC1 GLY 148 HA2 -0.11 -0.09 0.26 -0.51 4.01 3.56 1arzC1 GLY 148 HA3 -0.09 0.23 0.39 -0.51 4.01 4.03 1arzC1 ASP 149 H -0.05 0.22 -0.13 -0.55 8.40 7.88 1arzC1 ASP 149 HA 0.01 0.06 0.24 -0.75 4.63 4.18 1arzC1 ASP 149 HB2 0.11 0.01 0.09 -0.04 2.71 2.88 1arzC1 ASP 149 HB3 0.09 -0.03 -0.04 -0.04 2.70 2.68 1arzC1 TYR 150 H -0.06 0.07 -0.20 -0.55 8.29 7.56 1arzC1 TYR 150 HA -0.00 0.20 0.92 -0.75 4.56 4.93 1arzC1 TYR 150 HB2 -0.01 -0.06 0.09 -0.04 3.06 3.04 1arzC1 TYR 150 HB3 -0.01 -0.04 0.02 -0.04 2.98 2.91 1arzC1 TYR 150 HD2 -0.01 -0.04 -0.09 -0.04 7.15 6.97 1arzC1 TYR 150 HE2 -0.03 0.04 -0.01 -0.04 6.85 6.81 1arzC1 THR 151 H -0.33 0.38 -0.07 -0.55 8.28 7.71 1arzC1 THR 151 HA 0.00 0.09 0.66 -0.75 4.39 4.39 1arzC1 THR 151 HB 0.01 -0.09 -0.06 -0.04 4.32 4.14 1arzC1 THR 151 HG23 -0.37 -0.06 -0.21 -0.04 1.22 0.54 1arzC1 ASP 152 H 0.01 0.80 0.42 -0.55 8.40 9.08 1arzC1 ASP 152 HA -0.02 0.18 0.88 -0.75 4.63 4.93 1arzC1 ASP 152 HB2 -0.01 -0.06 0.18 -0.04 2.71 2.78 1arzC1 ASP 152 HB3 -0.03 -0.04 -0.01 -0.04 2.70 2.57 1arzC1 ILE 153 H -0.06 0.37 0.18 -0.55 8.25 8.19 1arzC1 ILE 153 HA -0.17 0.45 1.26 -0.75 4.18 4.96 1arzC1 ILE 153 HB -0.08 0.17 0.19 -0.04 1.89 2.13 1arzC1 ILE 153 HG12 -0.06 -0.06 -0.09 -0.04 1.49 1.24 1arzC1 ILE 153 HG13 0.12 -0.00 -0.48 -0.04 1.21 0.81 1arzC1 ILE 153 HG23 -0.26 -0.05 -0.18 -0.04 0.93 0.40 1arzC1 ILE 153 HD13 0.20 0.01 -0.07 -0.04 0.88 0.97 1arzC1 GLU 154 H -0.24 0.58 0.40 -0.55 8.60 8.79 1arzC1 GLU 154 HA -0.26 0.16 1.02 -0.75 4.29 4.46 1arzC1 GLU 154 HB2 -0.12 -0.04 -0.01 -0.04 2.09 1.87 1arzC1 GLU 154 HB3 -0.12 -0.01 -0.09 -0.04 1.99 1.74 1arzC1 GLU 154 HG2 -0.11 -0.03 -0.67 -0.04 2.34 1.48 1arzC1 GLU 154 HG3 -0.08 -0.01 -0.19 -0.04 2.34 2.02 1arzC1 ILE 155 H -0.31 0.87 0.38 -0.55 8.25 8.64 1arzC1 ILE 155 HA -0.11 0.29 1.18 -0.75 4.18 4.79 1arzC1 ILE 155 HB -0.30 0.03 0.13 -0.04 1.89 1.70 1arzC1 ILE 155 HG12 -0.16 0.01 -0.04 -0.04 1.49 1.26 1arzC1 ILE 155 HG13 -0.33 -0.02 -0.50 -0.04 1.21 0.31 1arzC1 ILE 155 HG23 0.16 -0.03 -0.08 -0.04 0.93 0.95 1arzC1 ILE 155 HD13 -0.10 -0.00 -0.17 -0.04 0.88 0.58 1arzC1 ILE 156 H -0.00 0.72 0.40 -0.55 8.25 8.82 1arzC1 ILE 156 HA 0.05 0.23 1.27 -0.75 4.18 4.98 1arzC1 ILE 156 HB -0.01 -0.07 0.08 -0.04 1.89 1.84 1arzC1 ILE 156 HG12 -0.02 0.04 -0.17 -0.04 1.49 1.30 1arzC1 ILE 156 HG13 -0.04 -0.09 -0.40 -0.04 1.21 0.64 1arzC1 ILE 156 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1arzC1 ILE 156 HD13 -0.03 0.00 -0.14 -0.04 0.88 0.67 1arzC1 GLU 157 H 0.03 0.68 0.47 -0.55 8.60 9.23 1arzC1 GLU 157 HA -0.21 0.34 1.19 -0.75 4.29 4.86 1arzC1 GLU 157 HB2 -0.39 -0.01 0.14 -0.04 2.09 1.79 1arzC1 GLU 157 HB3 0.13 -0.04 -0.05 -0.04 1.99 2.00 1arzC1 GLU 157 HG2 0.13 -0.12 0.05 -0.04 2.34 2.37 1arzC1 GLU 157 HG3 0.07 0.20 0.23 -0.04 2.34 2.79 1arzC1 ALA 158 H -0.45 0.60 0.45 -0.55 8.40 8.45 1arzC1 ALA 158 HA -0.11 0.45 1.12 -0.75 4.34 5.04 1arzC1 ALA 158 HB3 -0.11 -0.02 -0.01 -0.04 1.41 1.23 1arzC1 HIS 159 H -0.05 0.68 0.41 -0.55 8.41 8.90 1arzC1 HIS 159 HA -0.10 0.12 0.68 -0.75 4.63 4.57 1arzC1 HIS 159 HB2 -0.22 0.03 0.05 -0.04 3.26 3.08 1arzC1 HIS 159 HB3 -0.50 0.02 0.07 -0.04 3.20 2.74 1arzC1 HIS 159 HD2 0.03 0.40 0.21 -0.04 6.97 7.57 1arzC1 HIS 159 HE1 0.11 -0.16 -0.00 -0.04 7.75 7.65 1arzC1 HIS 160 H -0.03 0.59 0.20 -0.55 8.41 8.63 1arzC1 HIS 160 HA 0.00 0.11 0.13 -0.75 4.63 4.12 1arzC1 HIS 160 HB2 0.01 0.03 0.18 -0.04 3.26 3.44 1arzC1 HIS 160 HB3 0.06 -0.01 -0.09 -0.04 3.20 3.12 1arzC1 HIS 160 HD2 0.16 0.24 0.14 -0.04 6.97 7.46 1arzC1 HIS 160 HE1 0.06 0.01 -0.14 -0.04 7.75 7.64 1arzC1 ARG 161 H -0.02 0.40 0.09 -0.55 8.46 8.37 1arzC1 ARG 161 HA -0.06 0.11 0.20 -0.75 4.34 3.84 1arzC1 ARG 161 HB2 -0.12 0.08 0.08 -0.04 1.90 1.90 1arzC1 ARG 161 HB3 -0.10 -0.16 0.14 -0.04 1.80 1.64 1arzC1 ARG 161 HG2 -0.38 -0.01 0.05 -0.04 1.67 1.29 1arzC1 ARG 161 HG3 -0.93 0.04 -0.21 -0.04 1.67 0.53 1arzC1 ARG 161 HD2 -0.20 0.00 -0.04 -0.04 3.22 2.94 1arzC1 ARG 161 HD3 -0.13 0.05 -0.04 -0.04 3.22 3.05 1arzC1 HIS 162 H 0.16 -0.00 -0.36 -0.55 8.41 7.66 1arzC1 HIS 162 HA 0.07 0.20 0.59 -0.75 4.63 4.74 1arzC1 HIS 162 HB2 0.11 -0.04 -0.03 -0.04 3.26 3.26 1arzC1 HIS 162 HB3 0.06 -0.02 0.05 -0.04 3.20 3.25 1arzC1 HIS 162 HD2 0.03 0.06 -0.05 -0.04 6.97 6.96 1arzC1 HIS 162 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1arzC1 LYS 163 H 0.00 0.31 -0.17 -0.55 8.42 8.00 1arzC1 LYS 163 HA 0.07 -0.09 0.40 -0.75 4.32 3.96 1arzC1 LYS 163 HB2 -0.43 -0.03 0.08 -0.04 1.87 1.45 1arzC1 LYS 163 HB3 -0.19 0.12 -0.00 -0.04 1.79 1.68 1arzC1 LYS 163 HG2 -0.16 0.11 -0.05 -0.04 1.46 1.32 1arzC1 LYS 163 HG3 -0.14 -0.11 0.12 -0.04 1.46 1.28 1arzC1 LYS 163 HD2 -0.63 0.00 0.05 -0.04 1.69 1.07 1arzC1 LYS 163 HD3 -0.47 0.04 -0.01 -0.04 1.68 1.20 1arzC1 LYS 163 HE2 -0.51 -0.14 0.05 -0.04 2.99 2.35 1arzC1 LYS 163 HE3 -0.23 0.18 -0.02 -0.04 2.99 2.87 1arzC1 VAL 164 H -0.03 -0.03 0.19 -0.55 8.24 7.82 1arzC1 VAL 164 HA -0.03 0.39 1.14 -0.75 4.13 4.88 1arzC1 VAL 164 HB -0.03 -0.01 0.14 -0.04 2.12 2.19 1arzC1 VAL 164 HG13 0.02 0.06 -0.06 -0.04 0.97 0.94 1arzC1 VAL 164 HG23 -0.04 -0.03 -0.02 -0.04 0.95 0.81 1arzC1 ASP 165 H -0.09 0.01 0.03 -0.55 8.40 7.80 1arzC1 ASP 165 HA -0.09 0.23 0.88 -0.75 4.63 4.89 1arzC1 ASP 165 HB2 -0.13 0.07 -0.02 -0.04 2.71 2.60 1arzC1 ASP 165 HB3 -0.11 0.03 -0.01 -0.04 2.70 2.56 1arzC1 ALA 166 H -0.12 0.27 0.06 -0.55 8.40 8.07 1arzC1 ALA 166 HA -0.10 -0.02 0.60 -0.75 4.34 4.07 1arzC1 ALA 166 HB3 -0.07 0.03 -0.05 -0.04 1.41 1.28 1arzC1 PRO 167 HA -0.08 0.10 0.30 -0.51 4.44 4.26 1arzC1 PRO 167 HB2 -0.23 0.00 -0.12 -0.04 2.28 1.89 1arzC1 PRO 167 HB3 -0.08 0.05 0.03 -0.04 2.02 1.98 1arzC1 PRO 167 HG2 -0.73 0.06 -0.02 -0.04 2.03 1.30 1arzC1 PRO 167 HG3 -0.20 0.09 -0.07 -0.04 2.03 1.82 1arzC1 PRO 167 HD2 -0.39 0.01 0.13 -0.04 3.68 3.38 1arzC1 PRO 167 HD3 -0.54 0.23 0.41 -0.04 3.65 3.71 1arzC1 SER 168 H 0.04 0.13 0.07 -0.55 8.46 8.15 1arzC1 SER 168 HA -0.09 0.14 0.24 -0.75 4.49 4.02 1arzC1 SER 168 HB2 0.19 0.01 0.12 -0.04 3.95 4.22 1arzC1 SER 168 HB3 0.30 0.16 0.11 -0.04 3.93 4.45 1arzC1 GLY 169 H -0.10 0.19 0.16 -0.55 8.43 8.14 1arzC1 GLY 169 HA2 -0.09 0.14 0.45 -0.51 4.01 4.00 1arzC1 GLY 169 HA3 -0.10 0.05 0.36 -0.51 4.01 3.81 1arzC1 THR 170 H -0.04 0.06 -0.30 -0.55 8.28 7.45 1arzC1 THR 170 HA -0.15 0.08 0.31 -0.75 4.39 3.87 1arzC1 THR 170 HB -0.28 -0.04 -0.04 -0.04 4.32 3.92 1arzC1 THR 170 HG23 -0.46 0.01 -0.20 -0.04 1.22 0.53 1arzC1 ALA 171 H 0.08 0.04 -0.33 -0.55 8.40 7.65 1arzC1 ALA 171 HA 0.14 0.06 0.25 -0.75 4.34 4.05 1arzC1 ALA 171 HB3 0.18 0.06 0.01 -0.04 1.41 1.62 1arzC1 LEU 172 H -0.06 0.44 -0.27 -0.55 8.37 7.94 1arzC1 LEU 172 HA 0.03 0.05 0.21 -0.75 4.35 3.88 1arzC1 LEU 172 HB2 -0.08 0.07 0.08 -0.04 1.64 1.67 1arzC1 LEU 172 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1arzC1 LEU 172 HG -0.27 -0.07 -0.07 -0.04 1.64 1.19 1arzC1 LEU 172 HD13 -0.17 0.02 -0.16 -0.04 0.93 0.58 1arzC1 LEU 172 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.65 1arzC1 ALA 173 H -0.06 0.35 -0.45 -0.55 8.40 7.70 1arzC1 ALA 173 HA -0.05 -0.00 0.28 -0.75 4.34 3.81 1arzC1 ALA 173 HB3 -0.11 0.02 0.09 -0.04 1.41 1.37 1arzC1 MET 174 H -0.01 0.56 -0.18 -0.55 8.47 8.29 1arzC1 MET 174 HA -0.02 -0.00 0.41 -0.75 4.52 4.16 1arzC1 MET 174 HB2 0.06 0.19 0.18 -0.04 2.15 2.54 1arzC1 MET 174 HB3 -0.01 -0.03 -0.05 -0.04 2.03 1.91 1arzC1 MET 174 HG2 -0.04 -0.02 -0.07 -0.04 2.63 2.46 1arzC1 MET 174 HG3 -0.07 0.01 -0.05 -0.04 2.56 2.41 1arzC1 MET 174 HE3 0.02 0.01 -0.22 -0.04 2.10 1.87 1arzC1 GLY 175 H 0.13 0.60 -0.08 -0.55 8.43 8.53 1arzC1 GLY 175 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 1arzC1 GLY 175 HA3 0.21 0.01 0.27 -0.51 4.01 3.98 1arzC1 GLU 176 H -0.01 0.68 -0.13 -0.55 8.60 8.60 1arzC1 GLU 176 HA -0.27 -0.10 0.29 -0.75 4.29 3.46 1arzC1 GLU 176 HB2 -0.04 0.11 0.13 -0.04 2.09 2.25 1arzC1 GLU 176 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.92 1arzC1 GLU 176 HG2 -0.06 0.00 0.02 -0.04 2.34 2.26 1arzC1 GLU 176 HG3 -0.08 -0.09 0.02 -0.04 2.34 2.14 1arzC1 ALA 177 H -0.03 0.57 -0.13 -0.55 8.40 8.27 1arzC1 ALA 177 HA 0.02 -0.04 0.33 -0.75 4.34 3.89 1arzC1 ALA 177 HB3 -0.00 0.02 0.17 -0.04 1.41 1.55 1arzC1 ILE 178 H -0.01 0.53 -0.18 -0.55 8.25 8.03 1arzC1 ILE 178 HA 0.05 0.01 0.28 -0.75 4.18 3.77 1arzC1 ILE 178 HB -0.02 0.13 0.15 -0.04 1.89 2.11 1arzC1 ILE 178 HG12 0.19 -0.02 -0.07 -0.04 1.49 1.54 1arzC1 ILE 178 HG13 0.04 -0.01 -0.04 -0.04 1.21 1.15 1arzC1 ILE 178 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 1arzC1 ILE 178 HD13 -0.11 -0.02 -0.13 -0.04 0.88 0.57 1arzC1 ALA 179 H -0.07 0.60 0.05 -0.55 8.40 8.43 1arzC1 ALA 179 HA -0.04 0.02 0.24 -0.75 4.34 3.82 1arzC1 ALA 179 HB3 -0.19 -0.01 -0.02 -0.04 1.41 1.14 1arzC1 HIS 180 H -0.22 0.66 -0.14 -0.55 8.41 8.16 1arzC1 HIS 180 HA 0.01 0.04 0.41 -0.75 4.63 4.33 1arzC1 HIS 180 HB2 0.00 0.10 0.05 -0.04 3.26 3.37 1arzC1 HIS 180 HB3 -0.00 -0.06 0.07 -0.04 3.20 3.16 1arzC1 HIS 180 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.81 1arzC1 HIS 180 HE1 0.01 -0.13 0.01 -0.04 7.75 7.60 1arzC1 ALA 181 H 0.05 0.56 -0.18 -0.55 8.40 8.28 1arzC1 ALA 181 HA 0.04 -0.01 0.63 -0.75 4.34 4.24 1arzC1 ALA 181 HB3 0.02 0.00 0.16 -0.04 1.41 1.55 1arzC1 LEU 182 H 0.04 0.43 -0.44 -0.55 8.37 7.85 1arzC1 LEU 182 HA 0.01 0.18 0.84 -0.75 4.35 4.63 1arzC1 LEU 182 HB2 0.01 0.04 0.06 -0.04 1.64 1.72 1arzC1 LEU 182 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 1arzC1 LEU 182 HG 0.01 0.02 -0.22 -0.04 1.64 1.42 1arzC1 LEU 182 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 1arzC1 LEU 182 HD23 -0.02 0.08 -0.14 -0.04 0.89 0.78 1arzC1 ASP 183 H 0.05 0.29 -0.29 -0.55 8.40 7.90 1arzC1 ASP 183 HA 0.05 0.01 0.33 -0.75 4.63 4.27 1arzC1 ASP 183 HB2 0.02 0.07 -0.37 -0.04 2.71 2.39 1arzC1 ASP 183 HB3 0.02 -0.07 0.19 -0.04 2.70 2.81 1arzC1 LYS 184 H 0.06 0.46 -0.43 -0.55 8.42 7.95 1arzC1 LYS 184 HA 0.05 0.12 0.78 -0.75 4.32 4.51 1arzC1 LYS 184 HB2 0.02 -0.14 0.02 -0.04 1.87 1.73 1arzC1 LYS 184 HB3 0.02 0.06 0.04 -0.04 1.79 1.88 1arzC1 LYS 184 HG2 0.02 0.16 -0.06 -0.04 1.46 1.53 1arzC1 LYS 184 HG3 -0.00 -0.13 -0.10 -0.04 1.46 1.18 1arzC1 LYS 184 HD2 0.01 0.13 -0.01 -0.04 1.69 1.78 1arzC1 LYS 184 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1arzC1 LYS 184 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.82 1arzC1 LYS 184 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1arzC1 ASP 185 H 0.04 0.19 0.09 -0.55 8.40 8.17 1arzC1 ASP 185 HA 0.09 0.22 0.94 -0.75 4.63 5.12 1arzC1 ASP 185 HB2 0.10 0.12 -0.03 -0.04 2.71 2.85 1arzC1 ASP 185 HB3 0.06 0.00 0.11 -0.04 2.70 2.83 1arzC1 LEU 186 H -0.06 0.22 0.06 -0.55 8.37 8.05 1arzC1 LEU 186 HA -0.01 0.12 0.09 -0.75 4.35 3.79 1arzC1 LEU 186 HB2 -0.06 0.04 0.02 -0.04 1.64 1.59 1arzC1 LEU 186 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.59 1arzC1 LEU 186 HG 0.07 0.09 -0.08 -0.04 1.64 1.68 1arzC1 LEU 186 HD13 0.10 -0.01 -0.21 -0.04 0.93 0.78 1arzC1 LEU 186 HD23 0.21 -0.00 -0.14 -0.04 0.89 0.91 1arzC1 LYS 187 H 0.05 0.03 -0.41 -0.55 8.42 7.54 1arzC1 LYS 187 HA 0.07 0.03 0.28 -0.75 4.32 3.94 1arzC1 ASP 188 H 0.02 0.56 -0.19 -0.55 8.40 8.25 1arzC1 ASP 188 HA 0.01 0.04 0.43 -0.75 4.63 4.37 1arzC1 ASP 188 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1arzC1 ASP 188 HB3 0.01 -0.00 0.06 -0.04 2.70 2.73 1arzC1 CYS 189 H -0.01 0.15 -0.19 -0.55 8.50 7.91 1arzC1 CYS 189 HA -0.03 0.26 0.89 -0.75 4.58 4.94 1arzC1 CYS 189 HB2 -0.04 -0.05 0.02 -0.04 2.97 2.86 1arzC1 CYS 189 HB3 -0.02 0.01 -0.17 -0.04 2.97 2.75 1arzC1 ALA 190 H -0.05 0.26 -0.19 -0.55 8.40 7.88 1arzC1 ALA 190 HA -0.11 0.28 0.95 -0.75 4.34 4.70 1arzC1 ALA 190 HB3 -0.18 -0.02 0.01 -0.04 1.41 1.18 1arzC1 VAL 191 H -0.21 0.51 0.20 -0.55 8.24 8.19 1arzC1 VAL 191 HA -0.18 0.15 0.81 -0.75 4.13 4.15 1arzC1 VAL 191 HB -0.09 -0.08 0.04 -0.04 2.12 1.95 1arzC1 VAL 191 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1arzC1 VAL 191 HG23 -0.08 0.04 -0.24 -0.04 0.95 0.62 1arzC1 TYR 192 H -0.06 0.14 0.12 -0.55 8.29 7.94 1arzC1 TYR 192 HA 0.19 0.17 0.98 -0.75 4.56 5.15 1arzC1 TYR 192 HB2 0.02 0.01 0.09 -0.04 3.06 3.13 1arzC1 TYR 192 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 1arzC1 TYR 192 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 1arzC1 TYR 192 HE2 -0.36 -0.00 -0.07 -0.04 6.85 6.37 1arzC1 SER 193 H 0.09 0.08 0.15 -0.55 8.46 8.23 1arzC1 SER 193 HA 0.07 0.26 1.06 -0.75 4.49 5.13 1arzC1 SER 193 HB2 0.04 0.02 -0.01 -0.04 3.95 3.96 1arzC1 SER 193 HB3 0.07 -0.01 -0.12 -0.04 3.93 3.84 1arzC1 ARG 194 H 0.03 0.26 0.04 -0.55 8.46 8.24 1arzC1 ARG 194 HA 0.01 0.15 0.76 -0.75 4.34 4.51 1arzC1 ARG 194 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 1arzC1 ARG 194 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 1arzC1 ARG 194 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 1arzC1 ARG 194 HG3 0.01 -0.01 -0.47 -0.04 1.67 1.16 1arzC1 ARG 194 HD2 -0.00 -0.00 -0.12 -0.04 3.22 3.05 1arzC1 ARG 194 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1arzC1 GLU 195 H 0.00 0.31 0.03 -0.55 8.60 8.40 1arzC1 GLU 195 HA 0.01 0.09 0.77 -0.75 4.29 4.41 1arzC1 GLU 195 HB2 0.01 0.04 -0.13 -0.04 2.09 1.97 1arzC1 GLU 195 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.91 1arzC1 GLU 195 HG2 0.00 0.04 -0.34 -0.04 2.34 2.00 1arzC1 GLU 195 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 1arzC1 GLY 196 H 0.01 0.07 0.08 -0.55 8.43 8.05 1arzC1 GLY 196 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1arzC1 GLY 196 HA3 0.00 0.14 0.50 -0.51 4.01 4.14 1arzC1 HIS 197 H 0.10 0.07 0.10 -0.55 8.41 8.13 1arzC1 HIS 197 HA 0.00 0.01 0.46 -0.75 4.63 4.34 1arzC1 HIS 197 HB2 0.00 0.01 0.11 -0.04 3.26 3.34 1arzC1 HIS 197 HB3 0.00 -0.08 0.18 -0.04 3.20 3.26 1arzC1 HIS 197 HD2 0.00 -0.05 0.05 -0.04 6.97 6.93 1arzC1 HIS 197 HE1 0.00 -0.04 -0.11 -0.04 7.75 7.56 1arzC1 THR 198 H 0.06 0.09 0.23 -0.55 8.28 8.12 1arzC1 THR 198 HA -0.10 0.11 0.72 -0.75 4.39 4.37 1arzC1 THR 198 HB -0.01 -0.09 0.14 -0.04 4.32 4.32 1arzC1 THR 198 HG23 -0.01 0.07 -0.05 -0.04 1.22 1.19 1arzC1 GLY 199 H 0.00 0.08 0.07 -0.55 8.43 8.04 1arzC1 GLY 199 HA2 0.10 0.15 0.64 -0.51 4.01 4.38 1arzC1 GLY 199 HA3 0.03 -0.00 0.41 -0.51 4.01 3.94 1arzC1 GLU 200 H 0.02 0.09 0.11 -0.55 8.60 8.27 1arzC1 GLU 200 HA 0.01 0.13 0.63 -0.75 4.29 4.31 1arzC1 GLU 200 HB2 0.01 0.03 -0.05 -0.04 2.09 2.04 1arzC1 GLU 200 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1arzC1 GLU 200 HG2 0.02 0.00 -0.04 -0.04 2.34 2.27 1arzC1 GLU 200 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1arzC1 ARG 201 H 0.00 0.12 0.02 -0.55 8.46 8.05 1arzC1 ARG 201 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1arzC1 ARG 201 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 1arzC1 ARG 201 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 1arzC1 ARG 201 HG2 -0.03 0.13 -0.27 -0.04 1.67 1.45 1arzC1 ARG 201 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.50 1arzC1 ARG 201 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 1arzC1 ARG 201 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.10 1arzC1 VAL 202 H -0.01 0.13 0.19 -0.55 8.24 8.00 1arzC1 VAL 202 HA -0.00 0.03 0.39 -0.75 4.13 3.79 1arzC1 VAL 202 HB -0.02 -0.06 0.16 -0.04 2.12 2.16 1arzC1 VAL 202 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.93 1arzC1 VAL 202 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.01 1arzC1 PRO 203 HA -0.01 -0.01 0.40 -0.51 4.44 4.31 1arzC1 PRO 203 HB2 0.01 0.08 -0.03 -0.04 2.28 2.29 1arzC1 PRO 203 HB3 0.01 0.01 0.15 -0.04 2.02 2.14 1arzC1 PRO 203 HG2 0.00 0.03 0.07 -0.04 2.03 2.08 1arzC1 PRO 203 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 1arzC1 PRO 203 HD2 -0.00 -0.02 0.23 -0.04 3.68 3.85 1arzC1 PRO 203 HD3 0.00 0.14 0.24 -0.04 3.65 4.00 1arzC1 GLY 204 H -0.01 0.18 0.13 -0.55 8.43 8.19 1arzC1 GLY 204 HA2 -0.01 0.10 0.42 -0.51 4.01 4.01 1arzC1 GLY 204 HA3 -0.01 0.12 0.84 -0.51 4.01 4.46 1arzC1 THR 205 H -0.03 0.33 -0.29 -0.55 8.28 7.74 1arzC1 THR 205 HA -0.06 0.08 0.31 -0.75 4.39 3.97 1arzC1 THR 205 HB -0.09 -0.07 0.00 -0.04 4.32 4.12 1arzC1 THR 205 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.17 1arzC1 ILE 206 H -0.14 0.52 0.26 -0.55 8.25 8.35 1arzC1 ILE 206 HA -0.20 0.48 0.89 -0.75 4.18 4.60 1arzC1 ILE 206 HB -0.20 -0.09 0.16 -0.04 1.89 1.71 1arzC1 ILE 206 HG12 -0.12 0.07 0.02 -0.04 1.49 1.43 1arzC1 ILE 206 HG13 -0.09 0.10 -0.32 -0.04 1.21 0.86 1arzC1 ILE 206 HG23 -0.41 -0.03 -0.23 -0.04 0.93 0.21 1arzC1 ILE 206 HD13 -0.07 -0.04 -0.07 -0.04 0.88 0.65 1arzC1 GLY 207 H -0.26 0.37 0.30 -0.55 8.43 8.30 1arzC1 GLY 207 HA2 -0.23 0.22 0.74 -0.51 4.01 4.23 1arzC1 GLY 207 HA3 -0.16 -0.02 0.32 -0.51 4.01 3.64 1arzC1 PHE 208 H 0.10 0.47 0.35 -0.55 8.34 8.71 1arzC1 PHE 208 HA 0.00 0.42 1.24 -0.75 4.62 5.53 1arzC1 PHE 208 HB2 0.15 0.03 0.20 -0.04 3.15 3.50 1arzC1 PHE 208 HB3 0.09 -0.10 0.02 -0.04 3.06 3.03 1arzC1 PHE 208 HD2 -0.04 0.05 -0.05 -0.04 7.28 7.20 1arzC1 PHE 208 HE2 -0.03 -0.04 -0.14 -0.04 7.38 7.13 1arzC1 PHE 208 HZ 0.03 -0.06 -0.11 -0.04 7.32 7.14 1arzC1 ALA 209 H 0.14 0.53 0.48 -0.55 8.40 9.01 1arzC1 ALA 209 HA 0.07 0.18 0.89 -0.75 4.34 4.73 1arzC1 ALA 209 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1arzC1 THR 210 H 0.04 0.24 0.17 -0.55 8.28 8.19 1arzC1 THR 210 HA 0.02 0.31 1.35 -0.75 4.39 5.31 1arzC1 THR 210 HB 0.02 0.04 0.13 -0.04 4.32 4.46 1arzC1 THR 210 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.96 1arzC1 VAL 211 H -0.02 0.68 0.48 -0.55 8.24 8.83 1arzC1 VAL 211 HA -0.02 0.19 0.95 -0.75 4.13 4.50 1arzC1 VAL 211 HB -0.05 -0.04 0.14 -0.04 2.12 2.13 1arzC1 VAL 211 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1arzC1 VAL 211 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 1arzC1 ARG 212 H -0.02 0.27 0.15 -0.55 8.46 8.30 1arzC1 ARG 212 HA -0.04 0.38 0.93 -0.75 4.34 4.86 1arzC1 ARG 212 HB2 -0.03 -0.02 0.16 -0.04 1.90 1.97 1arzC1 ARG 212 HB3 -0.04 0.06 -0.02 -0.04 1.80 1.77 1arzC1 ARG 212 HG2 -0.02 -0.11 -0.51 -0.04 1.67 0.99 1arzC1 ARG 212 HG3 -0.03 0.04 -0.12 -0.04 1.67 1.51 1arzC1 ARG 212 HD2 -0.07 0.12 -0.07 -0.04 3.22 3.16 1arzC1 ARG 212 HD3 -0.04 0.10 0.15 -0.04 3.22 3.39 1arzC1 ALA 213 H -0.03 0.48 0.03 -0.55 8.40 8.34 1arzC1 ALA 213 HA -0.03 0.07 0.57 -0.75 4.34 4.19 1arzC1 ALA 213 HB3 -0.02 0.05 -0.08 -0.04 1.41 1.32 1arzC1 GLY 214 H -0.02 0.20 0.18 -0.55 8.43 8.24 1arzC1 GLY 214 HA2 -0.01 0.12 0.38 -0.51 4.01 3.99 1arzC1 GLY 214 HA3 0.01 0.06 0.39 -0.51 4.01 3.95 1arzC1 ASP 215 H 0.03 0.20 0.14 -0.55 8.40 8.22 1arzC1 ASP 215 HA 0.10 0.15 0.77 -0.75 4.63 4.89 1arzC1 ASP 215 HB2 0.05 0.02 0.20 -0.04 2.71 2.95 1arzC1 ASP 215 HB3 0.04 0.02 0.09 -0.04 2.70 2.81 1arzC1 ILE 216 H 0.08 0.31 -0.40 -0.55 8.25 7.69 1arzC1 ILE 216 HA 0.06 0.04 0.48 -0.75 4.18 4.01 1arzC1 ILE 216 HB 0.01 -0.03 -0.16 -0.04 1.89 1.68 1arzC1 ILE 216 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 1arzC1 ILE 216 HG13 0.02 -0.08 -0.03 -0.04 1.21 1.08 1arzC1 ILE 216 HG23 -0.04 -0.00 -0.20 -0.04 0.93 0.65 1arzC1 ILE 216 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.71 1arzC1 VAL 217 H 0.10 0.20 0.26 -0.55 8.24 8.25 1arzC1 VAL 217 HA 0.30 0.03 0.51 -0.75 4.13 4.22 1arzC1 VAL 217 HB 0.14 0.35 0.11 -0.04 2.12 2.68 1arzC1 VAL 217 HG13 0.29 -0.06 -0.26 -0.04 0.97 0.90 1arzC1 VAL 217 HG23 0.09 -0.00 -0.12 -0.04 0.95 0.87 1arzC1 GLY 218 H 0.10 0.19 0.04 -0.55 8.43 8.21 1arzC1 GLY 218 HA2 -0.30 0.24 0.44 -0.51 4.01 3.87 1arzC1 GLY 218 HA3 0.20 -0.00 0.51 -0.51 4.01 4.21 1arzC1 GLU 219 H -0.43 0.63 0.33 -0.55 8.60 8.59 1arzC1 GLU 219 HA 0.03 0.30 1.17 -0.75 4.29 5.03 1arzC1 GLU 219 HB2 -0.12 -0.03 0.14 -0.04 2.09 2.04 1arzC1 GLU 219 HB3 -0.05 0.08 0.06 -0.04 1.99 2.03 1arzC1 GLU 219 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1arzC1 GLU 219 HG3 -0.04 -0.18 -0.37 -0.04 2.34 1.71 1arzC1 HIS 220 H 0.16 0.75 0.40 -0.55 8.41 9.18 1arzC1 HIS 220 HA 0.00 0.29 1.15 -0.75 4.63 5.32 1arzC1 HIS 220 HB2 0.07 -0.07 0.08 -0.04 3.26 3.30 1arzC1 HIS 220 HB3 0.03 0.06 -0.06 -0.04 3.20 3.20 1arzC1 HIS 220 HD2 0.06 0.04 -0.06 -0.04 6.97 6.97 1arzC1 HIS 220 HE1 0.23 0.01 -0.08 -0.04 7.75 7.87 1arzC1 THR 221 H 0.06 0.81 0.42 -0.55 8.28 9.02 1arzC1 THR 221 HA 0.03 0.30 1.25 -0.75 4.39 5.23 1arzC1 THR 221 HB -0.01 -0.03 0.09 -0.04 4.32 4.32 1arzC1 THR 221 HG23 -0.03 -0.00 -0.34 -0.04 1.22 0.80 1arzC1 ALA 222 H -0.03 0.78 0.40 -0.55 8.40 9.00 1arzC1 ALA 222 HA -0.17 0.17 0.88 -0.75 4.34 4.46 1arzC1 ALA 222 HB3 -0.15 -0.02 0.09 -0.04 1.41 1.29 1arzC1 MET 223 H -0.30 0.72 0.37 -0.55 8.47 8.72 1arzC1 MET 223 HA -0.16 0.30 1.21 -0.75 4.52 5.11 1arzC1 MET 223 HB2 -0.09 -0.06 -0.13 -0.04 2.15 1.83 1arzC1 MET 223 HB3 -0.13 0.01 0.08 -0.04 2.03 1.95 1arzC1 MET 223 HG2 -0.08 0.01 -0.34 -0.04 2.63 2.18 1arzC1 MET 223 HG3 -0.04 0.05 -0.22 -0.04 2.56 2.31 1arzC1 MET 223 HE3 -0.05 -0.00 -0.13 -0.04 2.10 1.87 1arzC1 PHE 224 H 0.01 0.79 0.30 -0.55 8.34 8.89 1arzC1 PHE 224 HA -0.08 0.31 0.87 -0.75 4.62 4.97 1arzC1 PHE 224 HB2 -0.06 -0.10 0.23 -0.04 3.15 3.18 1arzC1 PHE 224 HB3 -0.11 0.05 -0.01 -0.04 3.06 2.96 1arzC1 PHE 224 HD2 -0.08 0.06 -0.15 -0.04 7.28 7.07 1arzC1 PHE 224 HE2 -0.06 0.02 -0.12 -0.04 7.38 7.18 1arzC1 PHE 224 HZ -0.05 0.01 -0.07 -0.04 7.32 7.17 1arzC1 ALA 225 H 0.03 0.89 0.30 -0.55 8.40 9.07 1arzC1 ALA 225 HA 0.04 0.11 1.17 -0.75 4.34 4.90 1arzC1 ALA 225 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 1arzC1 ASP 226 H 0.04 0.65 0.45 -0.55 8.40 8.99 1arzC1 ASP 226 HA 0.08 0.17 0.76 -0.75 4.63 4.88 1arzC1 ASP 226 HB2 0.09 -0.03 -0.13 -0.04 2.71 2.60 1arzC1 ASP 226 HB3 0.09 0.02 -0.09 -0.04 2.70 2.69 1arzC1 ILE 227 H 0.07 0.19 0.15 -0.55 8.25 8.11 1arzC1 ILE 227 HA 0.03 0.10 0.76 -0.75 4.18 4.31 1arzC1 ILE 227 HB 0.02 0.00 0.10 -0.04 1.89 1.96 1arzC1 ILE 227 HG12 0.02 0.01 0.14 -0.04 1.49 1.62 1arzC1 ILE 227 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 1arzC1 ILE 227 HG23 0.03 0.01 0.04 -0.04 0.93 0.96 1arzC1 ILE 227 HD13 0.04 -0.01 0.13 -0.04 0.88 1.00 1arzC1 GLY 228 H 0.02 0.18 0.12 -0.55 8.43 8.20 1arzC1 GLY 228 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1arzC1 GLY 228 HA3 0.02 0.21 0.70 -0.51 4.01 4.43 1arzC1 GLU 229 H 0.04 0.34 -0.37 -0.55 8.60 8.05 1arzC1 GLU 229 HA 0.02 0.08 0.53 -0.75 4.29 4.17 1arzC1 GLU 229 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 1arzC1 GLU 229 HB3 0.03 0.12 -0.29 -0.04 1.99 1.81 1arzC1 GLU 229 HG2 0.06 -0.01 -0.24 -0.04 2.34 2.10 1arzC1 GLU 229 HG3 0.05 -0.00 -0.42 -0.04 2.34 1.93 1arzC1 ARG 230 H 0.03 0.30 0.20 -0.55 8.46 8.43 1arzC1 ARG 230 HA 0.05 0.28 0.76 -0.75 4.34 4.68 1arzC1 ARG 230 HB2 0.02 0.04 -0.05 -0.04 1.90 1.88 1arzC1 ARG 230 HB3 0.02 0.01 0.05 -0.04 1.80 1.85 1arzC1 ARG 230 HG2 0.01 -0.05 -0.11 -0.04 1.67 1.49 1arzC1 ARG 230 HG3 0.02 -0.02 -0.09 -0.04 1.67 1.54 1arzC1 ARG 230 HD2 -0.00 -0.02 -0.17 -0.04 3.22 2.98 1arzC1 ARG 230 HD3 -0.00 0.02 -0.13 -0.04 3.22 3.07 1arzC1 LEU 231 H 0.10 0.71 0.34 -0.55 8.37 8.98 1arzC1 LEU 231 HA 0.05 0.16 0.93 -0.75 4.35 4.73 1arzC1 LEU 231 HB2 0.09 0.04 0.10 -0.04 1.64 1.83 1arzC1 LEU 231 HB3 0.21 -0.04 -0.04 -0.04 1.64 1.73 1arzC1 LEU 231 HG 0.03 0.02 -0.01 -0.04 1.64 1.64 1arzC1 LEU 231 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 1arzC1 LEU 231 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 1arzC1 GLU 232 H 0.04 0.26 0.14 -0.55 8.60 8.49 1arzC1 GLU 232 HA -0.01 0.42 1.17 -0.75 4.29 5.11 1arzC1 GLU 232 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 1arzC1 GLU 232 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 1arzC1 GLU 232 HG2 -0.02 0.05 -0.15 -0.04 2.34 2.17 1arzC1 GLU 232 HG3 0.00 -0.06 -0.46 -0.04 2.34 1.79 1arzC1 ILE 233 H -0.01 0.72 0.35 -0.55 8.25 8.76 1arzC1 ILE 233 HA 0.04 0.18 0.97 -0.75 4.18 4.61 1arzC1 ILE 233 HB 0.03 -0.05 0.11 -0.04 1.89 1.94 1arzC1 ILE 233 HG12 0.07 0.07 -0.11 -0.04 1.49 1.48 1arzC1 ILE 233 HG13 0.11 -0.01 -0.25 -0.04 1.21 1.02 1arzC1 ILE 233 HG23 0.05 0.00 -0.07 -0.04 0.93 0.87 1arzC1 ILE 233 HD13 0.12 0.00 -0.13 -0.04 0.88 0.83 1arzC1 THR 234 H 0.03 0.25 0.14 -0.55 8.28 8.16 1arzC1 THR 234 HA 0.06 0.35 1.34 -0.75 4.39 5.39 1arzC1 THR 234 HB 0.01 -0.01 0.00 -0.04 4.32 4.29 1arzC1 THR 234 HG23 0.02 0.00 -0.22 -0.04 1.22 0.97 1arzC1 HIS 235 H 0.17 0.68 0.39 -0.55 8.41 9.10 1arzC1 HIS 235 HA 0.04 0.20 0.99 -0.75 4.63 5.10 1arzC1 HIS 235 HB2 0.04 0.03 -0.10 -0.04 3.26 3.20 1arzC1 HIS 235 HB3 0.09 -0.02 0.06 -0.04 3.20 3.29 1arzC1 HIS 235 HD2 0.04 -0.03 -0.04 -0.04 6.97 6.90 1arzC1 HIS 235 HE1 0.14 -0.04 -0.27 -0.04 7.75 7.54 1arzC1 LYS 236 H -0.58 0.24 0.14 -0.55 8.42 7.67 1arzC1 LYS 236 HA 0.02 0.28 1.11 -0.75 4.32 4.97 1arzC1 LYS 236 HB2 -0.12 -0.00 0.09 -0.04 1.87 1.80 1arzC1 LYS 236 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.71 1arzC1 LYS 236 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 1arzC1 LYS 236 HG3 -0.04 -0.08 -0.53 -0.04 1.46 0.77 1arzC1 LYS 236 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 1arzC1 LYS 236 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.55 1arzC1 LYS 236 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1arzC1 LYS 236 HE3 -0.02 0.00 -0.14 -0.04 2.99 2.79 1arzC1 ALA 237 H 0.15 0.88 0.32 -0.55 8.40 9.20 1arzC1 ALA 237 HA 0.06 0.08 0.88 -0.75 4.34 4.61 1arzC1 ALA 237 HB3 0.29 -0.02 0.02 -0.04 1.41 1.66 1arzC1 SER 238 H -0.03 0.16 0.16 -0.55 8.46 8.21 1arzC1 SER 238 HA 0.01 0.18 0.91 -0.75 4.49 4.84 1arzC1 SER 238 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 1arzC1 SER 238 HB3 -0.02 0.05 0.05 -0.04 3.93 3.96 1arzC1 SER 239 H -0.08 0.12 0.08 -0.55 8.46 8.04 1arzC1 SER 239 HA -0.01 0.21 0.70 -0.75 4.49 4.64 1arzC1 SER 239 HB2 -0.03 0.08 0.13 -0.04 3.95 4.09 1arzC1 SER 239 HB3 -0.03 0.11 -0.21 -0.04 3.93 3.76 1arzC1 ARG 240 H 0.00 0.29 0.14 -0.55 8.46 8.34 1arzC1 ARG 240 HA -0.11 0.03 0.30 -0.75 4.34 3.80 1arzC1 ARG 240 HB2 0.07 0.06 0.16 -0.04 1.90 2.15 1arzC1 ARG 240 HB3 0.06 0.09 0.02 -0.04 1.80 1.94 1arzC1 ARG 240 HG2 0.35 -0.02 0.05 -0.04 1.67 2.00 1arzC1 ARG 240 HG3 0.44 -0.01 0.04 -0.04 1.67 2.09 1arzC1 ARG 240 HD2 0.09 0.06 -0.12 -0.04 3.22 3.21 1arzC1 ARG 240 HD3 0.18 -0.01 -0.03 -0.04 3.22 3.32 1arzC1 MET 241 H -0.07 0.08 -0.51 -0.55 8.47 7.43 1arzC1 MET 241 HA -0.05 0.10 0.28 -0.75 4.52 4.10 1arzC1 MET 241 HB2 -0.04 0.03 0.06 -0.04 2.15 2.16 1arzC1 MET 241 HB3 -0.06 -0.00 0.00 -0.04 2.03 1.93 1arzC1 MET 241 HG2 -0.03 0.09 -0.01 -0.04 2.63 2.64 1arzC1 MET 241 HG3 -0.04 0.00 -0.10 -0.04 2.56 2.38 1arzC1 MET 241 HE3 -0.03 0.02 -0.00 -0.04 2.10 2.04 1arzC1 THR 242 H -0.24 0.39 -0.20 -0.55 8.28 7.68 1arzC1 THR 242 HA -0.07 0.13 0.37 -0.75 4.39 4.06 1arzC1 THR 242 HB -0.42 -0.05 -0.01 -0.04 4.32 3.80 1arzC1 THR 242 HG23 -0.01 0.01 0.06 -0.04 1.22 1.23 1arzC1 PHE 243 H -0.49 0.27 -0.18 -0.55 8.34 7.39 1arzC1 PHE 243 HA 0.18 0.12 0.33 -0.75 4.62 4.49 1arzC1 PHE 243 HB2 0.09 0.12 -0.02 -0.04 3.15 3.30 1arzC1 PHE 243 HB3 0.28 -0.04 -0.00 -0.04 3.06 3.25 1arzC1 PHE 243 HD2 0.15 -0.01 -0.09 -0.04 7.28 7.28 1arzC1 PHE 243 HE2 0.14 -0.01 -0.08 -0.04 7.38 7.39 1arzC1 PHE 243 HZ 0.20 0.04 -0.11 -0.04 7.32 7.40 1arzC1 ALA 244 H 0.02 0.28 -0.25 -0.55 8.40 7.91 1arzC1 ALA 244 HA -0.18 0.01 0.38 -0.75 4.34 3.80 1arzC1 ALA 244 HB3 -0.07 0.06 0.01 -0.04 1.41 1.37 1arzC1 ASN 245 H -0.02 0.59 0.03 -0.55 8.53 8.59 1arzC1 ASN 245 HA -0.01 0.05 0.25 -0.75 4.76 4.30 1arzC1 ASN 245 HB2 0.01 0.02 0.04 -0.04 2.88 2.92 1arzC1 ASN 245 HB3 0.01 0.02 0.03 -0.04 2.79 2.82 1arzC1 ASN 245 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 1arzC1 ASN 245 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.60 1arzC1 GLY 246 H 0.08 0.13 -0.83 -0.55 8.43 7.26 1arzC1 GLY 246 HA2 0.14 -0.01 0.37 -0.51 4.01 4.00 1arzC1 GLY 246 HA3 0.26 0.32 0.40 -0.51 4.01 4.48 1arzC1 ALA 247 H -0.05 0.61 0.03 -0.55 8.40 8.44 1arzC1 ALA 247 HA -0.22 -0.01 0.29 -0.75 4.34 3.65 1arzC1 ALA 247 HB3 -0.50 -0.02 0.02 -0.04 1.41 0.87 1arzC1 VAL 248 H -0.07 0.60 -0.16 -0.55 8.24 8.07 1arzC1 VAL 248 HA -0.03 0.02 0.35 -0.75 4.13 3.71 1arzC1 VAL 248 HB -0.02 0.02 0.03 -0.04 2.12 2.11 1arzC1 VAL 248 HG13 0.01 0.03 -0.26 -0.04 0.97 0.71 1arzC1 VAL 248 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 1arzC1 ARG 249 H 0.04 0.48 -0.08 -0.55 8.46 8.35 1arzC1 ARG 249 HA 0.08 0.03 0.24 -0.75 4.34 3.94 1arzC1 ARG 249 HB2 0.08 0.09 0.03 -0.04 1.90 2.05 1arzC1 ARG 249 HB3 0.09 -0.01 0.03 -0.04 1.80 1.87 1arzC1 ARG 249 HG2 0.06 -0.01 0.01 -0.04 1.67 1.68 1arzC1 ARG 249 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 1arzC1 ARG 249 HD2 0.05 0.71 0.07 -0.04 3.22 4.00 1arzC1 ARG 249 HD3 0.06 -0.08 -0.04 -0.04 3.22 3.12 1arzC1 SER 250 H 0.11 0.23 -0.88 -0.55 8.46 7.37 1arzC1 SER 250 HA 0.11 0.00 0.38 -0.75 4.49 4.22 1arzC1 SER 250 HB2 0.18 0.15 0.08 -0.04 3.95 4.32 1arzC1 SER 250 HB3 0.22 -0.11 -0.07 -0.04 3.93 3.92 1arzC1 ALA 251 H 0.09 0.56 0.04 -0.55 8.40 8.54 1arzC1 ALA 251 HA 0.11 -0.02 0.24 -0.75 4.34 3.91 1arzC1 ALA 251 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1arzC1 LEU 252 H 0.10 0.50 -0.39 -0.55 8.37 8.04 1arzC1 LEU 252 HA 0.08 -0.02 0.14 -0.75 4.35 3.80 1arzC1 LEU 252 HB2 0.10 -0.07 0.02 -0.04 1.64 1.65 1arzC1 LEU 252 HB3 0.13 0.06 -0.06 -0.04 1.64 1.74 1arzC1 LEU 252 HG 0.05 0.02 -0.10 -0.04 1.64 1.57 1arzC1 LEU 252 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1arzC1 LEU 252 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1arzC1 TRP 253 H 0.32 0.49 -0.13 -0.55 7.97 8.11 1arzC1 TRP 253 HA 0.02 -0.02 0.40 -0.75 4.62 4.27 1arzC1 TRP 253 HB2 0.04 0.07 0.23 -0.04 3.23 3.52 1arzC1 TRP 253 HB3 0.01 0.06 0.09 -0.04 3.23 3.34 1arzC1 TRP 253 HD1 0.04 -0.01 0.05 -0.04 7.22 7.26 1arzC1 TRP 253 HE1 0.06 0.05 0.01 -0.04 10.20 10.28 1arzC1 TRP 253 HE3 -0.15 0.08 -0.28 -0.04 7.59 7.20 1arzC1 TRP 253 HZ2 0.13 0.04 -0.13 -0.04 7.44 7.44 1arzC1 TRP 253 HZ3 -0.58 0.00 -0.15 -0.04 7.13 6.36 1arzC1 TRP 253 HH2 0.53 -0.04 -0.10 -0.04 7.19 7.53 1arzC1 LEU 254 H 0.23 0.53 -0.41 -0.55 8.37 8.17 1arzC1 LEU 254 HA -0.03 -0.03 0.23 -0.75 4.35 3.77 1arzC1 LEU 254 HB2 0.09 0.24 0.07 -0.04 1.64 1.99 1arzC1 LEU 254 HB3 0.03 -0.08 0.10 -0.04 1.64 1.65 1arzC1 LEU 254 HG 0.23 -0.07 -0.15 -0.04 1.64 1.61 1arzC1 LEU 254 HD13 0.14 -0.02 -0.19 -0.04 0.93 0.81 1arzC1 LEU 254 HD23 -0.02 -0.02 -0.25 -0.04 0.89 0.56 1arzC1 SER 255 H -0.01 0.56 -0.76 -0.55 8.46 7.70 1arzC1 SER 255 HA -0.01 -0.10 0.47 -0.75 4.49 4.08 1arzC1 SER 255 HB2 -0.00 -0.12 0.12 -0.04 3.95 3.91 1arzC1 SER 255 HB3 -0.02 0.39 0.22 -0.04 3.93 4.48 1arzC1 GLY 256 H -0.03 0.14 0.27 -0.55 8.43 8.26 1arzC1 GLY 256 HA2 -0.03 -0.05 0.33 -0.51 4.01 3.75 1arzC1 GLY 256 HA3 -0.07 0.11 0.63 -0.51 4.01 4.18 1arzC1 LYS 257 H -0.07 0.64 -0.19 -0.55 8.42 8.24 1arzC1 LYS 257 HA -0.04 0.01 0.60 -0.75 4.32 4.14 1arzC1 LYS 257 HB2 -0.11 0.12 0.07 -0.04 1.87 1.91 1arzC1 LYS 257 HB3 -0.07 -0.03 -0.16 -0.04 1.79 1.49 1arzC1 LYS 257 HG2 -0.35 -0.06 -0.14 -0.04 1.46 0.86 1arzC1 LYS 257 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.28 1arzC1 LYS 257 HD2 -0.24 -0.03 -0.31 -0.04 1.69 1.07 1arzC1 LYS 257 HD3 -0.33 0.14 -0.28 -0.04 1.68 1.16 1arzC1 LYS 257 HE2 -1.39 -0.11 -0.14 -0.04 2.99 1.31 1arzC1 LYS 257 HE3 -0.57 -0.09 -0.09 -0.04 2.99 2.21 1arzC1 GLU 258 H 0.03 0.10 0.20 -0.55 8.60 8.37 1arzC1 GLU 258 HA 0.02 0.10 0.57 -0.75 4.29 4.24 1arzC1 GLU 258 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 1arzC1 GLU 258 HB3 0.04 -0.08 0.21 -0.04 1.99 2.12 1arzC1 GLU 258 HG2 0.02 -0.06 0.02 -0.04 2.34 2.29 1arzC1 GLU 258 HG3 0.03 0.16 -0.03 -0.04 2.34 2.45 1arzC1 SER 259 H 0.10 0.06 0.05 -0.55 8.46 8.12 1arzC1 SER 259 HA 0.10 0.08 -0.02 -0.75 4.49 3.90 1arzC1 SER 259 HB2 0.06 0.18 -0.47 -0.04 3.95 3.68 1arzC1 SER 259 HB3 0.06 -0.16 -0.13 -0.04 3.93 3.66 1arzC1 GLY 260 H 0.14 0.70 0.21 -0.55 8.43 8.94 1arzC1 GLY 260 HA2 0.14 0.01 0.41 -0.51 4.01 4.06 1arzC1 GLY 260 HA3 0.26 0.09 0.62 -0.51 4.01 4.47 1arzC1 LEU 261 H 0.11 0.14 0.18 -0.55 8.37 8.26 1arzC1 LEU 261 HA 0.38 0.14 0.84 -0.75 4.35 4.95 1arzC1 LEU 261 HB2 0.11 0.03 0.08 -0.04 1.64 1.82 1arzC1 LEU 261 HB3 0.08 -0.02 0.11 -0.04 1.64 1.77 1arzC1 LEU 261 HG 0.20 -0.06 -0.06 -0.04 1.64 1.67 1arzC1 LEU 261 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.88 1arzC1 LEU 261 HD23 0.16 0.03 -0.21 -0.04 0.89 0.83 1arzC1 PHE 262 H 0.51 0.51 0.35 -0.55 8.34 9.16 1arzC1 PHE 262 HA 0.05 0.19 0.94 -0.75 4.62 5.03 1arzC1 PHE 262 HB2 0.07 0.01 0.04 -0.04 3.15 3.23 1arzC1 PHE 262 HB3 0.01 -0.14 0.16 -0.04 3.06 3.04 1arzC1 PHE 262 HD2 0.42 -0.20 -0.22 -0.04 7.28 7.23 1arzC1 PHE 262 HE2 0.19 0.05 -0.28 -0.04 7.38 7.30 1arzC1 PHE 262 HZ 0.11 0.10 -0.08 -0.04 7.32 7.41 1arzC1 ASP 263 H 0.06 0.21 0.22 -0.55 8.40 8.35 1arzC1 ASP 263 HA -0.06 0.17 0.44 -0.75 4.63 4.42 1arzC1 ASP 263 HB2 -0.17 -0.16 0.18 -0.04 2.71 2.52 1arzC1 ASP 263 HB3 -0.07 0.29 -0.06 -0.04 2.70 2.82 1arzC1 MET 264 H -0.26 0.18 0.08 -0.55 8.47 7.92 1arzC1 MET 264 HA -0.22 0.13 0.14 -0.75 4.52 3.82 1arzC1 MET 264 HB2 -0.26 -0.04 0.17 -0.04 2.15 1.98 1arzC1 MET 264 HB3 -0.15 0.06 -0.01 -0.04 2.03 1.88 1arzC1 MET 264 HG2 -0.73 -0.05 -0.02 -0.04 2.63 1.78 1arzC1 MET 264 HG3 -0.32 0.05 0.07 -0.04 2.56 2.31 1arzC1 MET 264 HE3 0.07 0.02 -0.18 -0.04 2.10 1.97 1arzC1 ARG 265 H -0.13 0.08 -0.23 -0.55 8.46 7.63 1arzC1 ARG 265 HA -0.08 0.09 0.08 -0.75 4.34 3.68 1arzC1 ARG 265 HB2 -0.07 0.01 -0.02 -0.04 1.90 1.78 1arzC1 ARG 265 HB3 -0.04 -0.01 -0.20 -0.04 1.80 1.51 1arzC1 ARG 265 HG2 -0.05 0.03 -0.13 -0.04 1.67 1.48 1arzC1 ARG 265 HG3 -0.08 -0.11 -0.03 -0.04 1.67 1.41 1arzC1 ARG 265 HD2 -0.03 0.08 -0.10 -0.04 3.22 3.13 1arzC1 ARG 265 HD3 -0.04 0.09 -0.08 -0.04 3.22 3.16 1arzC1 ASP 266 H -0.13 0.23 -0.34 -0.55 8.40 7.62 1arzC1 ASP 266 HA -0.01 0.03 0.29 -0.75 4.63 4.18 1arzC1 ASP 266 HB2 -0.19 0.05 0.22 -0.04 2.71 2.75 1arzC1 ASP 266 HB3 0.14 0.11 0.09 -0.04 2.70 3.00 1arzC1 VAL 267 H -0.48 0.36 -0.06 -0.55 8.24 7.50 1arzC1 VAL 267 HA -2.13 0.08 0.12 -0.75 4.13 1.44 1arzC1 VAL 267 HB -0.37 -0.05 0.04 -0.04 2.12 1.70 1arzC1 VAL 267 HG13 -0.35 0.02 -0.30 -0.04 0.97 0.30 1arzC1 VAL 267 HG23 -0.68 -0.01 -0.10 -0.04 0.95 0.12 1arzC1 LEU 268 H -0.20 0.66 -0.07 -0.55 8.37 8.21 1arzC1 LEU 268 HA -0.04 0.11 0.65 -0.75 4.35 4.31 1arzC1 LEU 268 HB2 -0.06 -0.05 -0.15 -0.04 1.64 1.34 1arzC1 LEU 268 HB3 -0.02 -0.03 0.00 -0.04 1.64 1.56 1arzC1 LEU 268 HG -0.05 0.04 -0.11 -0.04 1.64 1.47 1arzC1 LEU 268 HD13 -0.07 0.08 -0.16 -0.04 0.93 0.74 1arzC1 LEU 268 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.75 1arzC1 ASP 269 H -0.10 0.11 -0.75 -0.55 8.40 7.11 1arzC1 ASP 269 HA 0.03 -0.07 0.49 -0.75 4.63 4.32 1arzC1 ASP 269 HB2 0.14 0.08 -0.04 -0.04 2.71 2.85 1arzC1 ASP 269 HB3 0.08 0.19 0.06 -0.04 2.70 2.99 1arzC1 LEU 270 H -0.01 0.22 0.01 -0.55 8.37 8.04 1arzC1 LEU 270 HA 0.01 0.20 0.54 -0.75 4.35 4.34 1arzC1 LEU 270 HB2 -0.02 -0.10 -0.07 -0.04 1.64 1.40 1arzC1 LEU 270 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 1arzC1 LEU 270 HG -0.02 0.05 -0.64 -0.04 1.64 0.99 1arzC1 LEU 270 HD13 -0.02 -0.05 -0.22 -0.04 0.93 0.60 1arzC1 LEU 270 HD23 0.00 0.08 -0.18 -0.04 0.89 0.75 1arzC1 ASN 271 H 0.01 0.20 -0.13 -0.55 8.53 8.07 1arzC1 ASN 271 HA -0.00 0.01 0.49 -0.75 4.76 4.50 1arzC1 ASN 271 HB2 0.02 0.08 0.12 -0.04 2.88 3.06 1arzC1 ASN 271 HB3 0.01 0.06 0.08 -0.04 2.79 2.89 1arzC1 ASN 271 HD21 -0.02 -0.09 -0.10 -0.04 7.03 6.78 1arzC1 ASN 271 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.72 1arzC1 ASN 272 H 0.00 0.45 0.11 -0.55 8.53 8.55 1arzC1 ASN 272 HA 0.00 -0.10 0.34 -0.75 4.76 4.25 1arzC1 ASN 272 HB2 0.00 -0.05 -0.08 -0.04 2.88 2.71 1arzC1 ASN 272 HB3 0.01 0.11 0.16 -0.04 2.79 3.02 1arzC1 ASN 272 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1arzC1 ASN 272 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1arzC1 LEU 273 H 0.01 0.04 -0.05 -0.55 8.37 7.82 1arzC1 LEU 273 HA 0.01 0.10 0.14 -0.75 4.35 3.85 1arzC1 LEU 273 HB2 0.01 0.01 -0.04 -0.04 1.64 1.58 1arzC1 LEU 273 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 1arzC1 LEU 273 HG 0.01 -0.03 0.09 -0.04 1.64 1.67 1arzC1 LEU 273 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1arzC1 LEU 273 HD23 0.01 0.01 0.02 -0.04 0.89 0.89