============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 9 1.000 36.323 -16.366 -3.309 -99.200 -91.000 HIS 18 0.900 31.396 5.626 -8.819 -99.200 -91.000 HIS 27 0.900 25.465 12.945 -7.102 -99.200 -91.000 TYR 37 0.840 25.335 0.024 -3.174 -99.200 -91.000 TYR 47 0.840 36.392 3.465 -10.903 -99.200 -91.000 HIS 50 0.900 40.204 11.327 -3.597 -99.200 -91.000 PHE 63 1.000 18.137 14.349 12.900 -99.200 -91.000 PHE 70 1.000 14.972 22.916 4.286 -99.200 -91.000 HIS 90 0.900 47.358 -5.305 -4.404 -99.200 -91.000 PHE 99 1.000 36.664 -15.228 7.915 -99.200 -91.000 PHE 107 1.000 31.318 -0.815 2.497 -99.200 -91.000 PHE 117 1.000 35.878 0.961 -5.429 -99.200 -91.000 PHE 121 1.000 36.894 -10.060 1.164 -99.200 -91.000 HIS 133 0.900 34.947 -25.702 3.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yavA1 LEU 11 HA 0.11 -0.03 0.18 -0.75 4.35 3.86 1yavA1 LEU 11 HB2 0.06 0.03 -0.05 -0.04 1.64 1.64 1yavA1 LEU 11 HB3 0.14 -0.02 0.09 -0.04 1.64 1.80 1yavA1 LEU 11 HG 0.12 0.03 0.02 -0.04 1.64 1.77 1yavA1 LEU 11 HD13 0.08 0.02 -0.02 -0.04 0.93 0.97 1yavA1 LEU 11 HD23 0.13 -0.00 0.03 -0.04 0.89 1.00 1yavA1 LEU 12 H 0.06 0.33 0.10 -0.55 8.37 8.31 1yavA1 LEU 12 HA 0.07 0.06 0.51 -0.75 4.35 4.23 1yavA1 LEU 12 HB2 0.05 0.04 0.05 -0.04 1.64 1.73 1yavA1 LEU 12 HB3 0.05 -0.05 0.16 -0.04 1.64 1.76 1yavA1 LEU 12 HG 0.05 -0.00 -0.00 -0.04 1.64 1.64 1yavA1 LEU 12 HD13 0.04 0.03 0.04 -0.04 0.93 0.99 1yavA1 LEU 12 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 1yavA1 GLU 13 H 0.07 0.06 -0.56 -0.55 8.60 7.63 1yavA1 GLU 13 HA 0.04 0.14 0.69 -0.75 4.29 4.41 1yavA1 GLU 13 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 1yavA1 GLU 13 HB3 0.05 0.02 -0.03 -0.04 1.99 1.99 1yavA1 GLU 13 HG2 0.03 -0.00 0.02 -0.04 2.34 2.34 1yavA1 GLU 13 HG3 0.03 0.00 0.07 -0.04 2.34 2.40 1yavA1 ALA 14 H 0.12 0.28 -0.27 -0.55 8.40 7.98 1yavA1 ALA 14 HA 0.08 0.05 0.42 -0.75 4.34 4.14 1yavA1 ALA 14 HB3 0.29 0.03 0.10 -0.04 1.41 1.79 1yavA1 THR 15 H 0.04 0.09 0.15 -0.55 8.28 8.02 1yavA1 THR 15 HA 0.05 0.24 0.85 -0.75 4.39 4.77 1yavA1 THR 15 HB 0.03 0.03 0.07 -0.04 4.32 4.41 1yavA1 THR 15 HG23 0.02 0.02 -0.06 -0.04 1.22 1.15 1yavA1 VAL 16 H -0.01 0.58 0.03 -0.55 8.24 8.30 1yavA1 VAL 16 HA -0.04 0.05 0.33 -0.75 4.13 3.72 1yavA1 VAL 16 HB -0.06 0.07 0.03 -0.04 2.12 2.12 1yavA1 VAL 16 HG13 -0.18 -0.02 -0.28 -0.04 0.97 0.45 1yavA1 VAL 16 HG23 -0.35 0.05 -0.11 -0.04 0.95 0.49 1yavA1 GLY 17 H 0.02 0.58 0.05 -0.55 8.43 8.54 1yavA1 GLY 17 HA2 0.02 -0.02 0.27 -0.51 4.01 3.77 1yavA1 GLY 17 HA3 -0.00 0.08 0.32 -0.51 4.01 3.90 1yavA1 GLN 18 H -0.02 0.16 -0.60 -0.55 8.47 7.47 1yavA1 GLN 18 HA -0.16 0.10 0.50 -0.75 4.36 4.05 1yavA1 GLN 18 HB2 -0.36 0.12 0.06 -0.04 2.15 1.92 1yavA1 GLN 18 HB3 -0.54 0.02 0.06 -0.04 2.02 1.53 1yavA1 GLN 18 HG2 -0.13 0.04 -0.00 -0.04 2.40 2.27 1yavA1 GLN 18 HG3 -0.08 -0.09 -0.01 -0.04 2.39 2.17 1yavA1 GLN 18 HE21 -0.05 0.01 0.01 -0.04 6.97 6.90 1yavA1 GLN 18 HE22 -0.10 0.03 0.01 -0.04 7.69 7.60 1yavA1 PHE 19 H 0.17 0.38 -0.13 -0.55 8.34 8.21 1yavA1 PHE 19 HA 0.05 0.23 0.93 -0.75 4.62 5.07 1yavA1 PHE 19 HB2 0.29 0.01 0.02 -0.04 3.15 3.43 1yavA1 PHE 19 HB3 0.04 -0.07 0.07 -0.04 3.06 3.07 1yavA1 PHE 19 HD2 0.07 0.04 -0.03 -0.04 7.28 7.32 1yavA1 PHE 19 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 1yavA1 PHE 19 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1yavA1 MET 20 H 0.18 0.19 -0.14 -0.55 8.47 8.15 1yavA1 MET 20 HA 0.20 0.02 0.54 -0.75 4.52 4.52 1yavA1 MET 20 HB2 0.15 -0.05 -0.35 -0.04 2.15 1.85 1yavA1 MET 20 HB3 0.24 0.01 -0.21 -0.04 2.03 2.02 1yavA1 MET 20 HG2 0.04 0.22 -0.08 -0.04 2.63 2.77 1yavA1 MET 20 HG3 0.02 -0.00 -0.67 -0.04 2.56 1.87 1yavA1 MET 20 HE3 -0.05 0.03 -0.06 -0.04 2.10 1.98 1yavA1 ILE 21 H 0.07 0.67 0.36 -0.55 8.25 8.80 1yavA1 ILE 21 HA 0.03 0.11 0.65 -0.75 4.18 4.21 1yavA1 ILE 21 HB 0.05 -0.10 0.20 -0.04 1.89 2.00 1yavA1 ILE 21 HG12 0.02 0.05 0.04 -0.04 1.49 1.55 1yavA1 ILE 21 HG13 0.02 -0.01 0.11 -0.04 1.21 1.28 1yavA1 ILE 21 HG23 0.05 0.05 -0.11 -0.04 0.93 0.89 1yavA1 ILE 21 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1yavA1 GLU 22 H 0.01 0.16 0.15 -0.55 8.60 8.38 1yavA1 GLU 22 HA -0.04 0.17 0.45 -0.75 4.29 4.12 1yavA1 GLU 22 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1yavA1 GLU 22 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 1yavA1 GLU 22 HG2 -0.00 0.05 0.14 -0.04 2.34 2.49 1yavA1 GLU 22 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 1yavA1 ALA 23 H -0.10 0.52 0.19 -0.55 8.40 8.46 1yavA1 ALA 23 HA 0.01 0.04 0.30 -0.75 4.34 3.94 1yavA1 ALA 23 HB3 -0.08 -0.02 -0.23 -0.04 1.41 1.04 1yavA1 ASP 24 H 0.05 0.07 -0.22 -0.55 8.40 7.75 1yavA1 ASP 24 HA 0.16 0.13 0.36 -0.75 4.63 4.53 1yavA1 ASP 24 HB2 0.04 0.03 0.09 -0.04 2.71 2.84 1yavA1 ASP 24 HB3 0.02 -0.02 0.07 -0.04 2.70 2.73 1yavA1 LYS 25 H 0.08 0.39 -0.65 -0.55 8.42 7.69 1yavA1 LYS 25 HA 0.07 0.17 0.79 -0.75 4.32 4.59 1yavA1 LYS 25 HB2 0.06 0.09 -0.00 -0.04 1.87 1.97 1yavA1 LYS 25 HB3 0.06 -0.03 0.12 -0.04 1.79 1.90 1yavA1 LYS 25 HG2 0.04 0.05 -0.11 -0.04 1.46 1.40 1yavA1 LYS 25 HG3 0.04 -0.12 -0.16 -0.04 1.46 1.18 1yavA1 LYS 25 HD2 0.03 -0.05 0.03 -0.04 1.69 1.65 1yavA1 LYS 25 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1yavA1 LYS 25 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1yavA1 LYS 25 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1yavA1 VAL 26 H 0.15 0.52 -0.19 -0.55 8.24 8.17 1yavA1 VAL 26 HA 0.12 0.11 0.91 -0.75 4.13 4.52 1yavA1 VAL 26 HB 0.27 0.07 0.08 -0.04 2.12 2.50 1yavA1 VAL 26 HG13 0.02 0.06 -0.04 -0.04 0.97 0.97 1yavA1 VAL 26 HG23 0.14 0.01 -0.15 -0.04 0.95 0.91 1yavA1 ALA 27 H -0.48 0.07 0.15 -0.55 8.40 7.60 1yavA1 ALA 27 HA -0.17 0.11 0.50 -0.75 4.34 4.02 1yavA1 ALA 27 HB3 -0.52 -0.00 0.05 -0.04 1.41 0.90 1yavA1 HIS 28 H -0.36 0.29 0.23 -0.55 8.41 8.02 1yavA1 HIS 28 HA -0.18 0.09 0.46 -0.75 4.63 4.25 1yavA1 HIS 28 HB2 -0.20 0.09 0.12 -0.04 3.26 3.23 1yavA1 HIS 28 HB3 -0.19 0.10 -0.24 -0.04 3.20 2.83 1yavA1 HIS 28 HD2 -0.04 0.05 -0.40 -0.04 6.97 6.53 1yavA1 HIS 28 HE1 0.20 0.01 -0.08 -0.04 7.75 7.83 1yavA1 VAL 29 H 0.06 0.51 0.29 -0.55 8.24 8.54 1yavA1 VAL 29 HA 0.07 0.18 0.73 -0.75 4.13 4.35 1yavA1 VAL 29 HB 0.12 -0.09 0.12 -0.04 2.12 2.23 1yavA1 VAL 29 HG13 -0.11 -0.01 -0.18 -0.04 0.97 0.64 1yavA1 VAL 29 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 1yavA1 GLN 30 H 0.09 0.15 0.16 -0.55 8.47 8.33 1yavA1 GLN 30 HA 0.02 0.31 1.05 -0.75 4.36 4.99 1yavA1 GLN 30 HB2 0.03 -0.02 0.00 -0.04 2.15 2.12 1yavA1 GLN 30 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1yavA1 GLN 30 HG2 0.11 0.08 -0.40 -0.04 2.40 2.15 1yavA1 GLN 30 HG3 0.16 -0.06 -0.41 -0.04 2.39 2.04 1yavA1 GLN 30 HE21 0.12 -0.00 -0.27 -0.04 6.97 6.77 1yavA1 GLN 30 HE22 0.09 0.05 -0.32 -0.04 7.69 7.47 1yavA1 VAL 31 H -0.08 0.53 0.28 -0.55 8.24 8.43 1yavA1 VAL 31 HA -0.08 -0.08 0.43 -0.75 4.13 3.65 1yavA1 VAL 31 HB -0.16 -0.00 0.14 -0.04 2.12 2.06 1yavA1 VAL 31 HG13 -0.13 0.00 -0.04 -0.04 0.97 0.75 1yavA1 VAL 31 HG23 -0.48 0.06 -0.02 -0.04 0.95 0.47 1yavA1 GLY 32 H -0.04 -0.00 0.20 -0.55 8.43 8.05 1yavA1 GLY 32 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.85 1yavA1 GLY 32 HA3 -0.03 0.22 0.75 -0.51 4.01 4.44 1yavA1 ASN 33 H -0.00 0.50 -0.17 -0.55 8.53 8.32 1yavA1 ASN 33 HA -0.03 0.07 0.48 -0.75 4.76 4.52 1yavA1 ASN 33 HB2 0.10 -0.04 0.11 -0.04 2.88 3.01 1yavA1 ASN 33 HB3 0.21 -0.02 0.10 -0.04 2.79 3.04 1yavA1 ASN 33 HD21 -0.09 0.03 -0.01 -0.04 7.03 6.91 1yavA1 ASN 33 HD22 -0.08 -0.00 -0.07 -0.04 7.74 7.54 1yavA1 ASN 34 H 0.04 0.07 0.22 -0.55 8.53 8.31 1yavA1 ASN 34 HA 0.02 0.20 0.85 -0.75 4.76 5.08 1yavA1 ASN 34 HB2 0.02 0.24 0.22 -0.04 2.88 3.32 1yavA1 ASN 34 HB3 0.01 0.15 -0.03 -0.04 2.79 2.88 1yavA1 ASN 34 HD21 0.02 -0.02 0.07 -0.04 7.03 7.06 1yavA1 ASN 34 HD22 0.01 0.22 0.09 -0.04 7.74 8.02 1yavA1 LEU 35 H 0.02 0.75 0.31 -0.55 8.37 8.91 1yavA1 LEU 35 HA 0.02 -0.03 0.36 -0.75 4.35 3.95 1yavA1 LEU 35 HB2 0.02 0.08 0.17 -0.04 1.64 1.87 1yavA1 LEU 35 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 1yavA1 LEU 35 HG 0.01 0.22 -0.14 -0.04 1.64 1.70 1yavA1 LEU 35 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 1yavA1 LEU 35 HD23 0.02 -0.03 -0.26 -0.04 0.89 0.58 1yavA1 GLU 36 H 0.04 0.42 -0.23 -0.55 8.60 8.29 1yavA1 GLU 36 HA 0.03 0.08 0.31 -0.75 4.29 3.95 1yavA1 GLU 36 HB2 0.04 0.00 -0.24 -0.04 2.09 1.85 1yavA1 GLU 36 HB3 0.05 -0.01 -0.06 -0.04 1.99 1.94 1yavA1 GLU 36 HG2 0.03 0.00 -0.08 -0.04 2.34 2.25 1yavA1 GLU 36 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 1yavA1 HIS 37 H 0.13 0.11 -0.22 -0.55 8.41 7.89 1yavA1 HIS 37 HA -0.01 0.08 0.40 -0.75 4.63 4.35 1yavA1 HIS 37 HB2 -0.01 -0.01 0.13 -0.04 3.26 3.34 1yavA1 HIS 37 HB3 -0.01 0.10 0.14 -0.04 3.20 3.39 1yavA1 HIS 37 HD2 -0.01 0.01 0.05 -0.04 6.97 6.97 1yavA1 HIS 37 HE1 -0.04 0.05 0.03 -0.04 7.75 7.74 1yavA1 ALA 38 H 0.03 0.41 -0.21 -0.55 8.40 8.08 1yavA1 ALA 38 HA -0.19 0.04 0.31 -0.75 4.34 3.75 1yavA1 ALA 38 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.34 1yavA1 LEU 39 H -0.02 0.71 -0.16 -0.55 8.37 8.35 1yavA1 LEU 39 HA -0.01 -0.02 0.34 -0.75 4.35 3.90 1yavA1 LEU 39 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 1yavA1 LEU 39 HB3 0.00 0.10 0.09 -0.04 1.64 1.78 1yavA1 LEU 39 HG 0.00 0.01 -0.12 -0.04 1.64 1.49 1yavA1 LEU 39 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1yavA1 LEU 39 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 1yavA1 LEU 40 H -0.05 0.47 -0.31 -0.55 8.37 7.94 1yavA1 LEU 40 HA -0.02 0.02 0.42 -0.75 4.35 4.02 1yavA1 LEU 40 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 1yavA1 LEU 40 HB3 -0.08 0.09 0.16 -0.04 1.64 1.77 1yavA1 LEU 40 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 1yavA1 LEU 40 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1yavA1 LEU 40 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 1yavA1 VAL 41 H -0.21 0.57 -0.06 -0.55 8.24 7.99 1yavA1 VAL 41 HA -0.10 0.03 0.41 -0.75 4.13 3.71 1yavA1 VAL 41 HB -0.23 0.05 0.09 -0.04 2.12 1.99 1yavA1 VAL 41 HG13 -0.15 0.01 -0.16 -0.04 0.97 0.63 1yavA1 VAL 41 HG23 -0.43 0.05 0.04 -0.04 0.95 0.56 1yavA1 LEU 42 H -0.07 0.69 -0.12 -0.55 8.37 8.33 1yavA1 LEU 42 HA 0.03 -0.04 0.35 -0.75 4.35 3.94 1yavA1 LEU 42 HB2 -0.00 0.03 0.07 -0.04 1.64 1.70 1yavA1 LEU 42 HB3 0.03 0.06 -0.08 -0.04 1.64 1.61 1yavA1 LEU 42 HG -0.03 0.05 -0.11 -0.04 1.64 1.50 1yavA1 LEU 42 HD13 0.01 -0.05 -0.37 -0.04 0.93 0.48 1yavA1 LEU 42 HD23 0.04 -0.00 -0.37 -0.04 0.89 0.52 1yavA1 THR 43 H -0.01 0.58 -0.21 -0.55 8.28 8.09 1yavA1 THR 43 HA 0.02 0.02 0.40 -0.75 4.39 4.07 1yavA1 THR 43 HB -0.01 0.07 0.17 -0.04 4.32 4.51 1yavA1 THR 43 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1yavA1 LYS 44 H -0.01 0.59 -0.06 -0.55 8.42 8.38 1yavA1 LYS 44 HA 0.01 0.04 0.51 -0.75 4.32 4.13 1yavA1 LYS 44 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1yavA1 LYS 44 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1yavA1 LYS 44 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 1yavA1 LYS 44 HG3 -0.01 0.08 0.08 -0.04 1.46 1.57 1yavA1 LYS 44 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 1yavA1 LYS 44 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1yavA1 LYS 44 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1yavA1 LYS 44 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1yavA1 THR 45 H 0.04 0.54 -0.09 -0.55 8.28 8.22 1yavA1 THR 45 HA 0.07 0.11 0.63 -0.75 4.39 4.45 1yavA1 THR 45 HB 0.31 -0.06 0.08 -0.04 4.32 4.61 1yavA1 THR 45 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 1yavA1 GLY 46 H 0.07 0.49 -0.15 -0.55 8.43 8.28 1yavA1 GLY 46 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1yavA1 GLY 46 HA3 -0.03 0.10 0.61 -0.51 4.01 4.19 1yavA1 TYR 47 H 0.30 0.06 -0.14 -0.55 8.29 7.96 1yavA1 TYR 47 HA -0.02 0.07 0.54 -0.75 4.56 4.39 1yavA1 TYR 47 HB2 -0.03 -0.03 -0.03 -0.04 3.06 2.93 1yavA1 TYR 47 HB3 -0.04 0.05 0.01 -0.04 2.98 2.97 1yavA1 TYR 47 HD2 -0.09 0.00 -0.02 -0.04 7.15 7.00 1yavA1 TYR 47 HE2 -0.07 0.03 0.04 -0.04 6.85 6.81 1yavA1 THR 48 H 0.12 0.13 0.23 -0.55 8.28 8.20 1yavA1 THR 48 HA 0.08 0.15 0.68 -0.75 4.39 4.54 1yavA1 THR 48 HB 0.09 -0.08 0.09 -0.04 4.32 4.38 1yavA1 THR 48 HG23 0.05 0.04 0.03 -0.04 1.22 1.29 1yavA1 ALA 49 H 0.19 0.23 0.12 -0.55 8.40 8.39 1yavA1 ALA 49 HA 0.11 0.20 0.73 -0.75 4.34 4.62 1yavA1 ALA 49 HB3 0.27 -0.01 -0.16 -0.04 1.41 1.47 1yavA1 ILE 50 H 0.06 0.58 0.28 -0.55 8.25 8.62 1yavA1 ILE 50 HA -0.08 0.19 0.77 -0.75 4.18 4.30 1yavA1 ILE 50 HB -0.18 0.23 -0.11 -0.04 1.89 1.79 1yavA1 ILE 50 HG12 -0.03 0.00 -0.06 -0.04 1.49 1.36 1yavA1 ILE 50 HG13 -0.06 -0.02 -0.18 -0.04 1.21 0.91 1yavA1 ILE 50 HG23 -0.31 -0.04 -0.35 -0.04 0.93 0.18 1yavA1 ILE 50 HD13 -0.12 -0.02 -0.28 -0.04 0.88 0.43 1yavA1 PRO 51 HA -0.08 0.22 0.73 -0.51 4.44 4.80 1yavA1 PRO 51 HB2 -0.61 0.01 -0.04 -0.04 2.28 1.60 1yavA1 PRO 51 HB3 -0.36 -0.01 0.09 -0.04 2.02 1.70 1yavA1 PRO 51 HG2 -0.33 0.03 0.08 -0.04 2.03 1.77 1yavA1 PRO 51 HG3 -0.62 0.03 0.01 -0.04 2.03 1.41 1yavA1 PRO 51 HD2 -0.17 0.37 0.30 -0.04 3.68 4.14 1yavA1 PRO 51 HD3 -0.08 0.06 0.13 -0.04 3.65 3.71 1yavA1 VAL 52 H -0.09 0.73 0.36 -0.55 8.24 8.69 1yavA1 VAL 52 HA -0.03 0.14 0.75 -0.75 4.13 4.23 1yavA1 VAL 52 HB 0.00 -0.04 -0.04 -0.04 2.12 1.99 1yavA1 VAL 52 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 1yavA1 VAL 52 HG23 -0.01 -0.00 -0.30 -0.04 0.95 0.60 1yavA1 LEU 53 H -0.06 0.67 0.32 -0.55 8.37 8.76 1yavA1 LEU 53 HA -0.03 0.35 1.08 -0.75 4.35 5.01 1yavA1 LEU 53 HB2 -0.32 0.04 0.03 -0.04 1.64 1.35 1yavA1 LEU 53 HB3 -0.32 -0.09 0.13 -0.04 1.64 1.31 1yavA1 LEU 53 HG -0.51 0.01 -0.25 -0.04 1.64 0.85 1yavA1 LEU 53 HD13 -1.31 0.01 -0.09 -0.04 0.93 -0.51 1yavA1 LEU 53 HD23 -0.67 0.00 -0.28 -0.04 0.89 -0.09 1yavA1 ASP 54 H 0.02 0.18 0.31 -0.55 8.40 8.36 1yavA1 ASP 54 HA 0.00 0.17 0.87 -0.75 4.63 4.91 1yavA1 ASP 54 HB2 0.05 0.07 0.21 -0.04 2.71 3.00 1yavA1 ASP 54 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 1yavA1 PRO 55 HA 0.10 0.14 0.47 -0.51 4.44 4.63 1yavA1 PRO 55 HB2 0.04 0.02 0.06 -0.04 2.28 2.37 1yavA1 PRO 55 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1yavA1 PRO 55 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1yavA1 PRO 55 HG3 0.04 0.07 0.06 -0.04 2.03 2.15 1yavA1 PRO 55 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 1yavA1 PRO 55 HD3 0.01 0.14 0.23 -0.04 3.65 3.99 1yavA1 SER 56 H 0.08 0.03 -0.34 -0.55 8.46 7.69 1yavA1 SER 56 HA 0.08 0.21 0.66 -0.75 4.49 4.69 1yavA1 SER 56 HB2 0.08 -0.06 0.02 -0.04 3.95 3.94 1yavA1 SER 56 HB3 0.06 0.06 0.11 -0.04 3.93 4.12 1yavA1 TYR 57 H 0.15 0.47 -0.38 -0.55 8.29 7.99 1yavA1 TYR 57 HA -0.01 0.07 0.33 -0.75 4.56 4.19 1yavA1 TYR 57 HB2 0.02 0.03 -0.47 -0.04 3.06 2.60 1yavA1 TYR 57 HB3 0.03 -0.03 0.28 -0.04 2.98 3.22 1yavA1 TYR 57 HD2 0.02 0.05 0.05 -0.04 7.15 7.24 1yavA1 TYR 57 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1yavA1 ARG 58 H 0.07 -0.09 -0.12 -0.55 8.46 7.76 1yavA1 ARG 58 HA 0.00 0.25 0.79 -0.75 4.34 4.63 1yavA1 ARG 58 HB2 0.01 -0.13 0.02 -0.04 1.90 1.76 1yavA1 ARG 58 HB3 -0.15 0.12 0.02 -0.04 1.80 1.76 1yavA1 ARG 58 HG2 0.05 -0.11 -0.16 -0.04 1.67 1.42 1yavA1 ARG 58 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.60 1yavA1 ARG 58 HD2 -0.01 0.15 -0.01 -0.04 3.22 3.31 1yavA1 ARG 58 HD3 0.04 -0.01 -0.22 -0.04 3.22 2.98 1yavA1 LEU 59 H -0.08 0.29 0.21 -0.55 8.37 8.24 1yavA1 LEU 59 HA -0.16 0.14 0.79 -0.75 4.35 4.37 1yavA1 LEU 59 HB2 -0.05 -0.03 0.05 -0.04 1.64 1.57 1yavA1 LEU 59 HB3 -0.03 0.03 0.16 -0.04 1.64 1.76 1yavA1 LEU 59 HG -0.05 0.04 -0.26 -0.04 1.64 1.32 1yavA1 LEU 59 HD13 -0.23 0.01 0.05 -0.04 0.93 0.71 1yavA1 LEU 59 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.85 1yavA1 HIS 60 H 0.04 0.74 0.43 -0.55 8.41 9.08 1yavA1 HIS 60 HA -0.03 0.20 0.92 -0.75 4.63 4.97 1yavA1 HIS 60 HB2 -0.04 0.02 -0.02 -0.04 3.26 3.18 1yavA1 HIS 60 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 1yavA1 HIS 60 HD2 -0.06 0.11 -0.21 -0.04 6.97 6.77 1yavA1 HIS 60 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 1yavA1 GLY 61 H -0.01 0.19 0.27 -0.55 8.43 8.33 1yavA1 GLY 61 HA2 0.00 0.11 0.31 -0.51 4.01 3.93 1yavA1 GLY 61 HA3 0.02 0.18 0.56 -0.51 4.01 4.26 1yavA1 LEU 62 H 0.01 0.60 0.27 -0.55 8.37 8.71 1yavA1 LEU 62 HA 0.02 0.23 0.92 -0.75 4.35 4.77 1yavA1 LEU 62 HB2 0.02 -0.00 0.05 -0.04 1.64 1.67 1yavA1 LEU 62 HB3 0.10 -0.02 -0.15 -0.04 1.64 1.53 1yavA1 LEU 62 HG 0.04 -0.02 -0.36 -0.04 1.64 1.26 1yavA1 LEU 62 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 1yavA1 LEU 62 HD23 0.26 -0.00 -0.24 -0.04 0.89 0.86 1yavA1 ILE 63 H 0.03 0.68 0.24 -0.55 8.25 8.65 1yavA1 ILE 63 HA 0.03 0.14 0.92 -0.75 4.18 4.51 1yavA1 ILE 63 HB 0.01 -0.00 -0.13 -0.04 1.89 1.73 1yavA1 ILE 63 HG12 0.01 -0.06 -0.13 -0.04 1.49 1.27 1yavA1 ILE 63 HG13 0.02 0.05 -0.24 -0.04 1.21 0.99 1yavA1 ILE 63 HG23 -0.00 0.03 -0.07 -0.04 0.93 0.85 1yavA1 ILE 63 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 1yavA1 GLY 64 H 0.04 0.18 0.17 -0.55 8.43 8.27 1yavA1 GLY 64 HA2 0.06 0.28 1.07 -0.51 4.01 4.92 1yavA1 GLY 64 HA3 0.06 0.05 0.41 -0.51 4.01 4.02 1yavA1 THR 65 H 0.06 0.59 0.23 -0.55 8.28 8.60 1yavA1 THR 65 HA 0.04 0.04 0.37 -0.75 4.39 4.09 1yavA1 THR 65 HB 0.05 0.01 0.11 -0.04 4.32 4.45 1yavA1 THR 65 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 1yavA1 ASN 66 H 0.05 0.17 -0.10 -0.55 8.53 8.10 1yavA1 ASN 66 HA 0.06 0.09 0.44 -0.75 4.76 4.60 1yavA1 ASN 66 HB2 0.04 -0.03 0.07 -0.04 2.88 2.92 1yavA1 ASN 66 HB3 0.03 0.07 -0.03 -0.04 2.79 2.81 1yavA1 ASN 66 HD21 0.02 0.04 0.01 -0.04 7.03 7.05 1yavA1 ASN 66 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1yavA1 MET 67 H 0.04 0.05 -0.27 -0.55 8.47 7.75 1yavA1 MET 67 HA 0.03 0.11 0.40 -0.75 4.52 4.30 1yavA1 MET 67 HB2 0.03 -0.01 0.17 -0.04 2.15 2.31 1yavA1 MET 67 HB3 0.03 0.12 -0.05 -0.04 2.03 2.08 1yavA1 MET 67 HG2 0.02 0.11 0.05 -0.04 2.63 2.77 1yavA1 MET 67 HG3 0.03 -0.08 0.05 -0.04 2.56 2.51 1yavA1 MET 67 HE3 0.03 0.01 -0.07 -0.04 2.10 2.03 1yavA1 ILE 68 H 0.04 0.41 -0.20 -0.55 8.25 7.95 1yavA1 ILE 68 HA 0.03 0.03 0.37 -0.75 4.18 3.86 1yavA1 ILE 68 HB 0.04 0.14 0.14 -0.04 1.89 2.16 1yavA1 ILE 68 HG12 0.02 -0.05 -0.05 -0.04 1.49 1.37 1yavA1 ILE 68 HG13 0.03 0.13 -0.04 -0.04 1.21 1.29 1yavA1 ILE 68 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1yavA1 ILE 68 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 1yavA1 MET 69 H 0.07 0.62 -0.02 -0.55 8.47 8.59 1yavA1 MET 69 HA 0.08 -0.02 0.38 -0.75 4.52 4.21 1yavA1 MET 69 HB2 0.15 0.06 0.14 -0.04 2.15 2.46 1yavA1 MET 69 HB3 0.35 -0.02 -0.01 -0.04 2.03 2.32 1yavA1 MET 69 HG2 0.08 0.19 0.06 -0.04 2.63 2.91 1yavA1 MET 69 HG3 0.13 -0.01 -0.01 -0.04 2.56 2.63 1yavA1 MET 69 HE3 0.03 0.01 -0.13 -0.04 2.10 1.97 1yavA1 ASN 70 H 0.09 0.56 -0.20 -0.55 8.53 8.43 1yavA1 ASN 70 HA 0.13 0.02 0.41 -0.75 4.76 4.57 1yavA1 ASN 70 HB2 0.05 0.14 0.18 -0.04 2.88 3.21 1yavA1 ASN 70 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.77 1yavA1 ASN 70 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 1yavA1 ASN 70 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 1yavA1 SER 71 H 0.06 0.32 -0.45 -0.55 8.46 7.84 1yavA1 SER 71 HA 0.04 0.06 0.45 -0.75 4.49 4.29 1yavA1 SER 71 HB2 0.03 0.10 0.10 -0.04 3.95 4.14 1yavA1 SER 71 HB3 0.02 -0.10 0.02 -0.04 3.93 3.83 1yavA1 ILE 72 H 0.06 0.34 -0.20 -0.55 8.25 7.91 1yavA1 ILE 72 HA 0.00 0.20 0.95 -0.75 4.18 4.58 1yavA1 ILE 72 HB -0.04 -0.13 -0.06 -0.04 1.89 1.62 1yavA1 ILE 72 HG12 0.01 0.19 0.07 -0.04 1.49 1.72 1yavA1 ILE 72 HG13 -0.11 -0.03 -0.29 -0.04 1.21 0.74 1yavA1 ILE 72 HG23 0.00 0.00 -0.16 -0.04 0.93 0.74 1yavA1 ILE 72 HD13 -0.02 -0.04 -0.16 -0.04 0.88 0.62 1yavA1 PHE 73 H 0.19 0.47 -0.10 -0.55 8.34 8.34 1yavA1 PHE 73 HA 0.02 -0.09 0.54 -0.75 4.62 4.34 1yavA1 PHE 73 HB2 0.01 0.20 0.12 -0.04 3.15 3.44 1yavA1 PHE 73 HB3 0.01 0.01 0.13 -0.04 3.06 3.17 1yavA1 PHE 73 HD2 0.01 0.08 -0.14 -0.04 7.28 7.19 1yavA1 PHE 73 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 1yavA1 PHE 73 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 1yavA1 GLY 74 H 0.04 0.34 0.40 -0.55 8.43 8.67 1yavA1 GLY 74 HA2 0.07 0.12 0.49 -0.51 4.01 4.17 1yavA1 GLY 74 HA3 0.04 -0.07 0.40 -0.51 4.01 3.87 1yavA1 LEU 75 H 0.04 0.09 0.16 -0.55 8.37 8.12 1yavA1 LEU 75 HA 0.05 0.12 0.37 -0.75 4.35 4.13 1yavA1 LEU 75 HB2 0.02 -0.11 0.16 -0.04 1.64 1.67 1yavA1 LEU 75 HB3 0.02 0.04 0.02 -0.04 1.64 1.69 1yavA1 LEU 75 HG 0.02 -0.01 0.13 -0.04 1.64 1.73 1yavA1 LEU 75 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1yavA1 LEU 75 HD23 0.02 0.02 0.04 -0.04 0.89 0.92 1yavA1 GLU 76 H 0.03 -0.05 -0.05 -0.55 8.60 7.99 1yavA1 GLU 76 HA 0.04 0.26 0.88 -0.75 4.29 4.72 1yavA1 GLU 76 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 1yavA1 GLU 76 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 1yavA1 GLU 76 HG2 0.01 -0.07 0.07 -0.04 2.34 2.32 1yavA1 GLU 76 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 1yavA1 ARG 77 H 0.03 0.02 -0.06 -0.55 8.46 7.91 1yavA1 ARG 77 HA 0.03 0.21 0.71 -0.75 4.34 4.54 1yavA1 ARG 77 HB2 0.02 0.03 0.00 -0.04 1.90 1.91 1yavA1 ARG 77 HB3 0.02 0.10 -0.18 -0.04 1.80 1.71 1yavA1 ARG 77 HG2 0.00 -0.11 -0.09 -0.04 1.67 1.43 1yavA1 ARG 77 HG3 -0.02 -0.03 -0.22 -0.04 1.67 1.36 1yavA1 ARG 77 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 1yavA1 ARG 77 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.08 1yavA1 ILE 78 H -0.05 0.18 0.14 -0.55 8.25 7.97 1yavA1 ILE 78 HA -0.23 0.19 0.74 -0.75 4.18 4.13 1yavA1 ILE 78 HB -0.10 -0.04 0.20 -0.04 1.89 1.91 1yavA1 ILE 78 HG12 -1.23 0.07 -0.03 -0.04 1.49 0.25 1yavA1 ILE 78 HG13 -0.34 -0.02 0.01 -0.04 1.21 0.82 1yavA1 ILE 78 HG23 -0.20 -0.01 -0.17 -0.04 0.93 0.51 1yavA1 ILE 78 HD13 -0.40 0.01 -0.01 -0.04 0.88 0.44 1yavA1 GLU 79 H -0.08 0.85 0.36 -0.55 8.60 9.18 1yavA1 GLU 79 HA -0.22 0.04 0.57 -0.75 4.29 3.93 1yavA1 GLU 79 HB2 -0.07 0.07 0.32 -0.04 2.09 2.36 1yavA1 GLU 79 HB3 -0.14 -0.07 0.15 -0.04 1.99 1.90 1yavA1 GLU 79 HG2 -0.07 -0.06 -0.03 -0.04 2.34 2.13 1yavA1 GLU 79 HG3 -0.04 0.20 0.22 -0.04 2.34 2.68 1yavA1 PHE 80 H -0.01 0.52 0.15 -0.55 8.34 8.44 1yavA1 PHE 80 HA -0.04 0.05 0.30 -0.75 4.62 4.17 1yavA1 PHE 80 HB2 -0.03 -0.00 0.06 -0.04 3.15 3.14 1yavA1 PHE 80 HB3 -0.05 0.08 0.09 -0.04 3.06 3.14 1yavA1 PHE 80 HD2 -0.03 0.08 -0.08 -0.04 7.28 7.20 1yavA1 PHE 80 HE2 -0.02 0.02 0.00 -0.04 7.38 7.35 1yavA1 PHE 80 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1yavA1 GLU 81 H -0.84 0.11 -0.31 -0.55 8.60 7.01 1yavA1 GLU 81 HA -0.04 0.08 0.37 -0.75 4.29 3.94 1yavA1 GLU 81 HB2 -0.15 0.04 0.06 -0.04 2.09 2.00 1yavA1 GLU 81 HB3 -0.47 0.01 0.07 -0.04 1.99 1.56 1yavA1 GLU 81 HG2 -0.20 0.05 -0.16 -0.04 2.34 2.00 1yavA1 GLU 81 HG3 -0.18 0.04 -0.06 -0.04 2.34 2.10 1yavA1 LYS 82 H -0.11 0.52 -0.30 -0.55 8.42 7.97 1yavA1 LYS 82 HA -0.04 0.08 0.53 -0.75 4.32 4.14 1yavA1 LYS 82 HB2 -0.04 0.18 0.09 -0.04 1.87 2.07 1yavA1 LYS 82 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 1yavA1 LYS 82 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.37 1yavA1 LYS 82 HG3 -0.08 -0.07 0.04 -0.04 1.46 1.30 1yavA1 LYS 82 HD2 -0.03 0.08 0.11 -0.04 1.69 1.81 1yavA1 LYS 82 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1yavA1 LYS 82 HE2 -0.05 -0.08 0.05 -0.04 2.99 2.87 1yavA1 LYS 82 HE3 -0.02 0.06 0.05 -0.04 2.99 3.04 1yavA1 LEU 83 H 0.01 0.44 -0.23 -0.55 8.37 8.05 1yavA1 LEU 83 HA 0.02 0.04 0.33 -0.75 4.35 3.98 1yavA1 LEU 83 HB2 0.06 0.17 0.12 -0.04 1.64 1.95 1yavA1 LEU 83 HB3 0.04 -0.13 -0.08 -0.04 1.64 1.43 1yavA1 LEU 83 HG 0.04 0.03 0.04 -0.04 1.64 1.71 1yavA1 LEU 83 HD13 0.05 0.01 -0.02 -0.04 0.93 0.94 1yavA1 LEU 83 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1yavA1 ASP 84 H 0.03 0.29 -0.23 -0.55 8.40 7.95 1yavA1 ASP 84 HA 0.02 0.02 0.88 -0.75 4.63 4.80 1yavA1 ASP 84 HB2 0.02 0.02 0.17 -0.04 2.71 2.88 1yavA1 ASP 84 HB3 0.03 -0.06 0.03 -0.04 2.70 2.66 1yavA1 GLN 85 H 0.00 0.32 -0.45 -0.55 8.47 7.79 1yavA1 GLN 85 HA -0.00 0.15 0.83 -0.75 4.36 4.58 1yavA1 GLN 85 HB2 -0.01 0.03 0.23 -0.04 2.15 2.35 1yavA1 GLN 85 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 1yavA1 GLN 85 HG2 -0.01 0.07 -0.02 -0.04 2.40 2.40 1yavA1 GLN 85 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.27 1yavA1 GLN 85 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1yavA1 GLN 85 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1yavA1 ILE 86 H 0.00 0.54 0.20 -0.55 8.25 8.45 1yavA1 ILE 86 HA -0.00 0.08 0.60 -0.75 4.18 4.11 1yavA1 ILE 86 HB 0.01 -0.03 0.08 -0.04 1.89 1.90 1yavA1 ILE 86 HG12 -0.00 0.02 0.01 -0.04 1.49 1.47 1yavA1 ILE 86 HG13 -0.01 -0.03 0.10 -0.04 1.21 1.22 1yavA1 ILE 86 HG23 0.00 0.04 -0.07 -0.04 0.93 0.87 1yavA1 ILE 86 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 1yavA1 THR 87 H 0.00 0.13 0.19 -0.55 8.28 8.05 1yavA1 THR 87 HA 0.01 0.21 0.84 -0.75 4.39 4.69 1yavA1 THR 87 HB -0.01 -0.07 0.05 -0.04 4.32 4.26 1yavA1 THR 87 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.16 1yavA1 VAL 88 H 0.01 0.70 0.16 -0.55 8.24 8.56 1yavA1 VAL 88 HA 0.01 0.09 0.28 -0.75 4.13 3.75 1yavA1 VAL 88 HB 0.01 -0.00 -0.11 -0.04 2.12 1.98 1yavA1 VAL 88 HG13 0.03 0.05 -0.20 -0.04 0.97 0.81 1yavA1 VAL 88 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 1yavA1 GLU 89 H -0.01 0.06 -0.15 -0.55 8.60 7.95 1yavA1 GLU 89 HA -0.00 0.12 0.32 -0.75 4.29 3.97 1yavA1 GLU 89 HB2 -0.02 0.12 0.04 -0.04 2.09 2.18 1yavA1 GLU 89 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.89 1yavA1 GLU 89 HG2 -0.02 0.08 -0.19 -0.04 2.34 2.18 1yavA1 GLU 89 HG3 -0.03 0.07 -0.04 -0.04 2.34 2.29 1yavA1 GLU 90 H -0.00 0.18 -0.50 -0.55 8.60 7.73 1yavA1 GLU 90 HA 0.00 0.11 0.51 -0.75 4.29 4.16 1yavA1 GLU 90 HB2 0.00 0.16 0.07 -0.04 2.09 2.28 1yavA1 GLU 90 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 1yavA1 GLU 90 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 1yavA1 GLU 90 HG3 -0.00 -0.13 0.01 -0.04 2.34 2.18 1yavA1 VAL 91 H 0.01 0.18 -0.29 -0.55 8.24 7.59 1yavA1 VAL 91 HA 0.01 0.23 0.90 -0.75 4.13 4.52 1yavA1 VAL 91 HB 0.01 -0.04 -0.02 -0.04 2.12 2.04 1yavA1 VAL 91 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1yavA1 VAL 91 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.75 1yavA1 MET 92 H 0.01 0.41 0.08 -0.55 8.47 8.42 1yavA1 MET 92 HA 0.02 -0.02 0.41 -0.75 4.52 4.17 1yavA1 MET 92 HB2 0.01 -0.02 -0.25 -0.04 2.15 1.86 1yavA1 MET 92 HB3 0.01 -0.07 -0.16 -0.04 2.03 1.78 1yavA1 MET 92 HG2 0.01 0.04 -0.03 -0.04 2.63 2.61 1yavA1 MET 92 HG3 0.02 0.05 -0.46 -0.04 2.56 2.13 1yavA1 MET 92 HE3 0.04 0.09 -0.08 -0.04 2.10 2.10 1yavA1 LEU 93 H 0.01 0.57 0.36 -0.55 8.37 8.76 1yavA1 LEU 93 HA 0.01 0.09 0.63 -0.75 4.35 4.33 1yavA1 LEU 93 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 1yavA1 LEU 93 HB3 0.00 -0.08 0.19 -0.04 1.64 1.72 1yavA1 LEU 93 HG -0.01 -0.02 -0.29 -0.04 1.64 1.28 1yavA1 LEU 93 HD13 -0.00 0.01 0.06 -0.04 0.93 0.96 1yavA1 LEU 93 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1yavA1 THR 94 H 0.01 0.13 0.19 -0.55 8.28 8.05 1yavA1 THR 94 HA 0.01 0.25 0.95 -0.75 4.39 4.85 1yavA1 THR 94 HB 0.02 0.01 0.08 -0.04 4.32 4.39 1yavA1 THR 94 HG23 0.03 0.08 -0.06 -0.04 1.22 1.22 1yavA1 ASP 95 H 0.00 0.04 0.03 -0.55 8.40 7.92 1yavA1 ASP 95 HA -0.00 0.17 0.67 -0.75 4.63 4.72 1yavA1 ASP 95 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 1yavA1 ASP 95 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.86 1yavA1 ILE 96 H -0.00 0.39 -0.06 -0.55 8.25 8.03 1yavA1 ILE 96 HA -0.02 0.21 0.91 -0.75 4.18 4.52 1yavA1 ILE 96 HB -0.02 0.05 -0.01 -0.04 1.89 1.87 1yavA1 ILE 96 HG12 -0.00 0.13 -0.09 -0.04 1.49 1.49 1yavA1 ILE 96 HG13 0.01 0.04 -0.22 -0.04 1.21 1.00 1yavA1 ILE 96 HG23 -0.01 -0.05 -0.35 -0.04 0.93 0.48 1yavA1 ILE 96 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.64 1yavA1 PRO 97 HA 0.01 0.06 0.52 -0.51 4.44 4.53 1yavA1 PRO 97 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1yavA1 PRO 97 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1yavA1 PRO 97 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.03 1yavA1 PRO 97 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 1yavA1 PRO 97 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 1yavA1 PRO 97 HD3 -0.03 0.16 0.15 -0.04 3.65 3.89 1yavA1 ARG 98 H 0.02 0.21 0.22 -0.55 8.46 8.36 1yavA1 ARG 98 HA 0.06 0.29 0.84 -0.75 4.34 4.78 1yavA1 ARG 98 HB2 0.03 -0.06 -0.02 -0.04 1.90 1.82 1yavA1 ARG 98 HB3 0.04 -0.02 0.02 -0.04 1.80 1.80 1yavA1 ARG 98 HG2 0.04 0.05 -0.21 -0.04 1.67 1.50 1yavA1 ARG 98 HG3 0.02 0.15 -0.40 -0.04 1.67 1.40 1yavA1 ARG 98 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1yavA1 ARG 98 HD3 0.02 -0.06 -0.08 -0.04 3.22 3.07 1yavA1 LEU 99 H 0.05 0.51 0.34 -0.55 8.37 8.73 1yavA1 LEU 99 HA 0.02 0.17 0.85 -0.75 4.35 4.63 1yavA1 LEU 99 HB2 0.01 0.03 -0.10 -0.04 1.64 1.54 1yavA1 LEU 99 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.51 1yavA1 LEU 99 HG 0.01 0.03 -0.39 -0.04 1.64 1.24 1yavA1 LEU 99 HD13 -0.16 0.01 -0.14 -0.04 0.93 0.60 1yavA1 LEU 99 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.70 1yavA1 HIS 100 H 0.09 0.16 0.19 -0.55 8.41 8.30 1yavA1 HIS 100 HA -0.00 0.40 0.97 -0.75 4.63 5.24 1yavA1 HIS 100 HB2 -0.01 0.11 0.01 -0.04 3.26 3.34 1yavA1 HIS 100 HB3 -0.02 -0.05 0.11 -0.04 3.20 3.20 1yavA1 HIS 100 HD2 -0.00 0.11 -0.14 -0.04 6.97 6.89 1yavA1 HIS 100 HE1 -0.01 0.07 0.02 -0.04 7.75 7.79 1yavA1 ILE 101 H -0.49 0.60 0.29 -0.55 8.25 8.10 1yavA1 ILE 101 HA -0.03 0.03 0.27 -0.75 4.18 3.70 1yavA1 ILE 101 HB -0.16 0.07 0.01 -0.04 1.89 1.76 1yavA1 ILE 101 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 1yavA1 ILE 101 HG13 -0.04 -0.00 0.05 -0.04 1.21 1.18 1yavA1 ILE 101 HG23 -0.10 -0.00 -0.06 -0.04 0.93 0.73 1yavA1 ILE 101 HD13 -0.05 0.03 -0.03 -0.04 0.88 0.79 1yavA1 ASN 102 H 0.97 0.01 -0.53 -0.55 8.53 8.43 1yavA1 ASN 102 HA 0.08 0.19 0.88 -0.75 4.76 5.16 1yavA1 ASN 102 HB2 -0.03 -0.03 0.01 -0.04 2.88 2.79 1yavA1 ASN 102 HB3 0.00 0.06 0.12 -0.04 2.79 2.94 1yavA1 ASN 102 HD21 0.05 0.02 -0.08 -0.04 7.03 6.98 1yavA1 ASN 102 HD22 0.05 0.06 -0.04 -0.04 7.74 7.77 1yavA1 ASP 103 H 0.10 0.56 -0.07 -0.55 8.40 8.44 1yavA1 ASP 103 HA -0.01 0.11 0.50 -0.75 4.63 4.47 1yavA1 ASP 103 HB2 -0.02 0.02 0.16 -0.04 2.71 2.82 1yavA1 ASP 103 HB3 -0.03 0.09 0.07 -0.04 2.70 2.79 1yavA1 PRO 104 HA 0.02 0.26 0.46 -0.51 4.44 4.68 1yavA1 PRO 104 HB2 0.01 -0.20 0.07 -0.04 2.28 2.12 1yavA1 PRO 104 HB3 0.02 0.17 0.15 -0.04 2.02 2.32 1yavA1 PRO 104 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 1yavA1 PRO 104 HG3 0.00 0.14 0.13 -0.04 2.03 2.25 1yavA1 PRO 104 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 1yavA1 PRO 104 HD3 -0.02 0.16 0.28 -0.04 3.65 4.03 1yavA1 ILE 105 H 0.06 0.75 0.21 -0.55 8.25 8.72 1yavA1 ILE 105 HA -0.00 0.00 0.19 -0.75 4.18 3.61 1yavA1 ILE 105 HB 0.18 0.10 -0.27 -0.04 1.89 1.86 1yavA1 ILE 105 HG12 0.05 0.08 -0.12 -0.04 1.49 1.45 1yavA1 ILE 105 HG13 0.14 -0.10 -0.19 -0.04 1.21 1.01 1yavA1 ILE 105 HG23 0.09 0.08 -0.03 -0.04 0.93 1.03 1yavA1 ILE 105 HD13 0.40 0.00 -0.15 -0.04 0.88 1.09 1yavA1 MET 106 H 0.07 0.21 -0.17 -0.55 8.47 8.03 1yavA1 MET 106 HA 0.22 0.08 0.36 -0.75 4.52 4.43 1yavA1 MET 106 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 1yavA1 MET 106 HB3 0.06 0.03 -0.03 -0.04 2.03 2.05 1yavA1 MET 106 HG2 0.09 0.02 0.07 -0.04 2.63 2.77 1yavA1 MET 106 HG3 0.06 0.04 0.03 -0.04 2.56 2.66 1yavA1 MET 106 HE3 0.04 0.01 -0.01 -0.04 2.10 2.09 1yavA1 LYS 107 H 0.01 0.24 -0.44 -0.55 8.42 7.68 1yavA1 LYS 107 HA 0.00 0.07 0.42 -0.75 4.32 4.06 1yavA1 LYS 107 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 1yavA1 LYS 107 HB3 -0.04 0.16 0.05 -0.04 1.79 1.92 1yavA1 LYS 107 HG2 -0.03 0.00 -0.18 -0.04 1.46 1.22 1yavA1 LYS 107 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1yavA1 LYS 107 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 1yavA1 LYS 107 HD3 -0.02 -0.08 0.05 -0.04 1.68 1.59 1yavA1 LYS 107 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1yavA1 LYS 107 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1yavA1 GLY 108 H -0.11 0.33 -0.26 -0.55 8.43 7.84 1yavA1 GLY 108 HA2 -0.18 0.02 0.33 -0.51 4.01 3.67 1yavA1 GLY 108 HA3 -0.73 0.05 0.21 -0.51 4.01 3.02 1yavA1 PHE 109 H 0.25 0.50 -0.18 -0.55 8.34 8.35 1yavA1 PHE 109 HA 0.22 0.00 0.29 -0.75 4.62 4.37 1yavA1 PHE 109 HB2 0.09 0.02 0.03 -0.04 3.15 3.25 1yavA1 PHE 109 HB3 0.04 0.12 0.09 -0.04 3.06 3.28 1yavA1 PHE 109 HD2 0.04 -0.03 0.02 -0.04 7.28 7.27 1yavA1 PHE 109 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.28 1yavA1 PHE 109 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 1yavA1 GLY 110 H 0.10 0.47 -0.31 -0.55 8.43 8.14 1yavA1 GLY 110 HA2 -0.12 0.02 0.37 -0.51 4.01 3.77 1yavA1 GLY 110 HA3 -0.03 0.04 0.29 -0.51 4.01 3.80 1yavA1 MET 111 H 0.08 0.40 -0.24 -0.55 8.47 8.17 1yavA1 MET 111 HA 0.03 0.05 0.52 -0.75 4.52 4.38 1yavA1 MET 111 HB2 0.08 0.09 0.04 -0.04 2.15 2.32 1yavA1 MET 111 HB3 0.06 -0.06 -0.03 -0.04 2.03 1.95 1yavA1 MET 111 HG2 0.02 -0.03 -0.01 -0.04 2.63 2.56 1yavA1 MET 111 HG3 0.02 0.16 0.02 -0.04 2.56 2.71 1yavA1 MET 111 HE3 0.01 -0.04 0.03 -0.04 2.10 2.05 1yavA1 VAL 112 H 0.21 0.44 -0.28 -0.55 8.24 8.06 1yavA1 VAL 112 HA 0.11 0.17 0.57 -0.75 4.13 4.24 1yavA1 VAL 112 HB 0.13 -0.06 0.03 -0.04 2.12 2.17 1yavA1 VAL 112 HG13 0.27 -0.01 -0.27 -0.04 0.97 0.91 1yavA1 VAL 112 HG23 0.31 0.04 -0.07 -0.04 0.95 1.18 1yavA1 ILE 113 H 0.07 0.27 -0.59 -0.55 8.25 7.45 1yavA1 ILE 113 HA 0.06 0.05 0.43 -0.75 4.18 3.96 1yavA1 ILE 113 HB -0.01 0.12 0.12 -0.04 1.89 2.08 1yavA1 ILE 113 HG12 -0.04 -0.06 0.01 -0.04 1.49 1.35 1yavA1 ILE 113 HG13 -0.02 0.17 0.04 -0.04 1.21 1.36 1yavA1 ILE 113 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1yavA1 ILE 113 HD13 -0.17 -0.01 0.04 -0.04 0.88 0.70 1yavA1 ASN 114 H 0.02 0.19 -0.15 -0.55 8.53 8.05 1yavA1 ASN 114 HA 0.00 0.18 0.78 -0.75 4.76 4.97 1yavA1 ASN 114 HB2 -0.00 0.04 0.04 -0.04 2.88 2.92 1yavA1 ASN 114 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.82 1yavA1 ASN 114 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1yavA1 ASN 114 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 1yavA1 ASN 115 H 0.03 0.19 -0.30 -0.55 8.53 7.90 1yavA1 ASN 115 HA -0.05 0.13 0.96 -0.75 4.76 5.04 1yavA1 ASN 115 HB2 0.00 0.02 -0.06 -0.04 2.88 2.80 1yavA1 ASN 115 HB3 -0.12 0.03 0.04 -0.04 2.79 2.70 1yavA1 ASN 115 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.87 1yavA1 ASN 115 HD22 0.02 0.75 0.15 -0.04 7.74 8.62 1yavA1 GLY 116 H -0.06 0.15 0.12 -0.55 8.43 8.09 1yavA1 GLY 116 HA2 0.06 0.09 0.39 -0.51 4.01 4.04 1yavA1 GLY 116 HA3 0.08 -0.02 0.34 -0.51 4.01 3.91 1yavA1 PHE 117 H -0.21 0.25 -0.21 -0.55 8.34 7.62 1yavA1 PHE 117 HA 0.08 0.15 0.59 -0.75 4.62 4.68 1yavA1 PHE 117 HB2 0.09 -0.02 -0.09 -0.04 3.15 3.09 1yavA1 PHE 117 HB3 0.06 0.04 -0.18 -0.04 3.06 2.94 1yavA1 PHE 117 HD2 0.09 -0.01 -0.37 -0.04 7.28 6.96 1yavA1 PHE 117 HE2 0.07 -0.03 -0.15 -0.04 7.38 7.23 1yavA1 PHE 117 HZ 0.05 -0.05 -0.26 -0.04 7.32 7.01 1yavA1 VAL 118 H 0.36 0.77 0.27 -0.55 8.24 9.09 1yavA1 VAL 118 HA 0.07 0.19 0.91 -0.75 4.13 4.55 1yavA1 VAL 118 HB 0.25 -0.05 -0.04 -0.04 2.12 2.24 1yavA1 VAL 118 HG13 0.09 0.08 -0.37 -0.04 0.97 0.73 1yavA1 VAL 118 HG23 0.09 -0.00 -0.33 -0.04 0.95 0.67 1yavA1 CYS 119 H 0.18 0.27 0.12 -0.55 8.50 8.52 1yavA1 CYS 119 HA 0.37 0.12 0.71 -0.75 4.58 5.03 1yavA1 CYS 119 HB2 0.17 0.08 0.11 -0.04 2.97 3.29 1yavA1 CYS 119 HB3 0.37 0.02 0.04 -0.04 2.97 3.36 1yavA1 VAL 120 H 0.14 0.78 0.40 -0.55 8.24 9.01 1yavA1 VAL 120 HA 0.04 0.17 0.88 -0.75 4.13 4.47 1yavA1 VAL 120 HB -0.05 -0.07 -0.15 -0.04 2.12 1.82 1yavA1 VAL 120 HG13 -0.04 -0.01 -0.39 -0.04 0.97 0.48 1yavA1 VAL 120 HG23 0.12 0.02 -0.35 -0.04 0.95 0.70 1yavA1 GLU 121 H -0.04 0.66 0.37 -0.55 8.60 9.05 1yavA1 GLU 121 HA -0.05 0.24 0.97 -0.75 4.29 4.70 1yavA1 GLU 121 HB2 -0.00 -0.11 -0.13 -0.04 2.09 1.80 1yavA1 GLU 121 HB3 0.06 0.01 -0.25 -0.04 1.99 1.77 1yavA1 GLU 121 HG2 0.02 0.07 -0.01 -0.04 2.34 2.37 1yavA1 GLU 121 HG3 -0.03 -0.02 -0.16 -0.04 2.34 2.10 1yavA1 ASN 122 H -0.08 0.27 0.20 -0.55 8.53 8.38 1yavA1 ASN 122 HA -0.60 0.14 1.09 -0.75 4.76 4.64 1yavA1 ASN 122 HB2 -0.08 -0.12 0.25 -0.04 2.88 2.89 1yavA1 ASN 122 HB3 -0.12 0.11 0.04 -0.04 2.79 2.78 1yavA1 ASN 122 HD21 0.00 0.09 -0.02 -0.04 7.03 7.06 1yavA1 ASN 122 HD22 -0.03 0.07 -0.01 -0.04 7.74 7.73 1yavA1 ASP 123 H 0.03 0.19 0.19 -0.55 8.40 8.26 1yavA1 ASP 123 HA 0.15 0.13 0.44 -0.75 4.63 4.59 1yavA1 ASP 123 HB2 0.06 0.09 0.03 -0.04 2.71 2.85 1yavA1 ASP 123 HB3 0.14 0.04 0.14 -0.04 2.70 2.98 1yavA1 GLU 124 H 0.01 -0.03 -0.34 -0.55 8.60 7.69 1yavA1 GLU 124 HA 0.02 0.25 0.76 -0.75 4.29 4.56 1yavA1 GLU 124 HB2 0.02 -0.05 0.03 -0.04 2.09 2.04 1yavA1 GLU 124 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 1yavA1 GLU 124 HG2 0.02 0.08 -0.04 -0.04 2.34 2.35 1yavA1 GLU 124 HG3 0.02 -0.15 -0.13 -0.04 2.34 2.04 1yavA1 GLN 125 H 0.01 0.45 -0.37 -0.55 8.47 8.01 1yavA1 GLN 125 HA 0.00 0.08 0.28 -0.75 4.36 3.97 1yavA1 GLN 125 HB2 -0.01 -0.03 0.25 -0.04 2.15 2.31 1yavA1 GLN 125 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 1yavA1 GLN 125 HG2 0.01 0.47 -0.82 -0.04 2.40 2.02 1yavA1 GLN 125 HG3 -0.01 -0.03 -0.07 -0.04 2.39 2.24 1yavA1 GLN 125 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.89 1yavA1 GLN 125 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 1yavA1 VAL 126 H 0.01 -0.17 -0.33 -0.55 8.24 7.20 1yavA1 VAL 126 HA 0.08 0.26 0.71 -0.75 4.13 4.43 1yavA1 VAL 126 HB 0.04 -0.21 0.02 -0.04 2.12 1.93 1yavA1 VAL 126 HG13 0.19 0.08 -0.08 -0.04 0.97 1.11 1yavA1 VAL 126 HG23 0.05 0.04 -0.09 -0.04 0.95 0.91 1yavA1 PHE 127 H 0.19 0.66 0.35 -0.55 8.34 8.99 1yavA1 PHE 127 HA -0.02 0.06 0.57 -0.75 4.62 4.47 1yavA1 PHE 127 HB2 -0.17 -0.04 0.05 -0.04 3.15 2.95 1yavA1 PHE 127 HB3 -0.35 0.05 0.16 -0.04 3.06 2.88 1yavA1 PHE 127 HD2 -0.24 0.01 -0.02 -0.04 7.28 7.00 1yavA1 PHE 127 HE2 0.01 0.06 -0.01 -0.04 7.38 7.39 1yavA1 PHE 127 HZ 0.00 -0.00 -0.17 -0.04 7.32 7.11 1yavA1 GLU 128 H -0.27 0.72 0.53 -0.55 8.60 9.04 1yavA1 GLU 128 HA -0.15 0.15 0.84 -0.75 4.29 4.37 1yavA1 GLU 128 HB2 -0.15 -0.00 -0.21 -0.04 2.09 1.69 1yavA1 GLU 128 HB3 -0.12 -0.03 -0.02 -0.04 1.99 1.78 1yavA1 GLU 128 HG2 -0.07 0.24 -0.19 -0.04 2.34 2.27 1yavA1 GLU 128 HG3 -0.13 -0.14 -0.30 -0.04 2.34 1.74 1yavA1 GLY 129 H -0.83 0.34 0.30 -0.55 8.43 7.69 1yavA1 GLY 129 HA2 -0.46 0.05 0.24 -0.51 4.01 3.33 1yavA1 GLY 129 HA3 -0.18 0.19 0.51 -0.51 4.01 4.02 1yavA1 ILE 130 H 0.03 0.60 0.24 -0.55 8.25 8.57 1yavA1 ILE 130 HA 0.25 0.20 1.00 -0.75 4.18 4.87 1yavA1 ILE 130 HB 0.08 -0.00 0.07 -0.04 1.89 2.00 1yavA1 ILE 130 HG12 0.32 -0.03 -0.27 -0.04 1.49 1.46 1yavA1 ILE 130 HG13 0.06 0.04 -0.09 -0.04 1.21 1.18 1yavA1 ILE 130 HG23 0.13 -0.02 -0.30 -0.04 0.93 0.70 1yavA1 ILE 130 HD13 0.44 0.03 -0.12 -0.04 0.88 1.19 1yavA1 PHE 131 H 0.35 0.94 0.27 -0.55 8.34 9.34 1yavA1 PHE 131 HA 0.10 0.11 0.81 -0.75 4.62 4.89 1yavA1 PHE 131 HB2 0.09 -0.04 -0.09 -0.04 3.15 3.07 1yavA1 PHE 131 HB3 0.11 0.01 0.10 -0.04 3.06 3.24 1yavA1 PHE 131 HD2 0.10 0.03 -0.19 -0.04 7.28 7.18 1yavA1 PHE 131 HE2 0.12 0.05 -0.36 -0.04 7.38 7.16 1yavA1 PHE 131 HZ 0.01 0.02 -0.15 -0.04 7.32 7.16 1yavA1 THR 132 H -0.27 0.18 0.15 -0.55 8.28 7.80 1yavA1 THR 132 HA 0.09 0.30 1.19 -0.75 4.39 5.22 1yavA1 THR 132 HB 0.02 0.00 0.21 -0.04 4.32 4.51 1yavA1 THR 132 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 1yavA1 ARG 133 H 0.04 0.56 0.31 -0.55 8.46 8.82 1yavA1 ARG 133 HA -0.03 0.10 0.44 -0.75 4.34 4.10 1yavA1 ARG 133 HB2 0.03 -0.01 0.24 -0.04 1.90 2.11 1yavA1 ARG 133 HB3 0.01 -0.03 0.03 -0.04 1.80 1.78 1yavA1 ARG 133 HG2 0.07 0.04 0.07 -0.04 1.67 1.81 1yavA1 ARG 133 HG3 0.07 0.11 0.14 -0.04 1.67 1.96 1yavA1 ARG 133 HD2 0.05 -0.11 0.09 -0.04 3.22 3.21 1yavA1 ARG 133 HD3 0.04 -0.09 0.02 -0.04 3.22 3.15 1yavA1 ARG 134 H -0.04 0.12 -0.08 -0.55 8.46 7.90 1yavA1 ARG 134 HA -0.05 0.10 0.37 -0.75 4.34 3.99 1yavA1 ARG 134 HB2 -0.03 0.04 0.11 -0.04 1.90 1.97 1yavA1 ARG 134 HB3 -0.05 -0.01 0.06 -0.04 1.80 1.75 1yavA1 ARG 134 HG2 -0.05 -0.00 -0.19 -0.04 1.67 1.38 1yavA1 ARG 134 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 1yavA1 ARG 134 HD2 -0.04 0.02 0.00 -0.04 3.22 3.17 1yavA1 ARG 134 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 1yavA1 VAL 135 H -0.16 0.12 -0.23 -0.55 8.24 7.42 1yavA1 VAL 135 HA -0.10 0.09 0.45 -0.75 4.13 3.81 1yavA1 VAL 135 HB -0.11 -0.03 0.13 -0.04 2.12 2.07 1yavA1 VAL 135 HG13 -0.48 0.09 0.00 -0.04 0.97 0.55 1yavA1 VAL 135 HG23 -0.01 0.10 0.06 -0.04 0.95 1.06 1yavA1 VAL 136 H -0.28 0.32 -0.23 -0.55 8.24 7.49 1yavA1 VAL 136 HA -0.35 0.04 0.41 -0.75 4.13 3.47 1yavA1 VAL 136 HB -0.19 0.16 0.19 -0.04 2.12 2.23 1yavA1 VAL 136 HG13 -0.70 -0.00 -0.13 -0.04 0.97 0.09 1yavA1 VAL 136 HG23 -0.23 0.04 -0.04 -0.04 0.95 0.68 1yavA1 LEU 137 H -0.14 0.67 0.02 -0.55 8.37 8.38 1yavA1 LEU 137 HA -0.11 0.02 0.37 -0.75 4.35 3.87 1yavA1 LEU 137 HB2 -0.06 0.04 0.12 -0.04 1.64 1.69 1yavA1 LEU 137 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.52 1yavA1 LEU 137 HG -0.04 0.10 0.07 -0.04 1.64 1.73 1yavA1 LEU 137 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1yavA1 LEU 137 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1yavA1 LYS 138 H -0.10 0.62 -0.20 -0.55 8.42 8.18 1yavA1 LYS 138 HA -0.05 0.02 0.46 -0.75 4.32 4.00 1yavA1 LYS 138 HB2 -0.05 0.05 0.14 -0.04 1.87 1.96 1yavA1 LYS 138 HB3 -0.07 0.04 0.16 -0.04 1.79 1.88 1yavA1 LYS 138 HG2 -0.03 0.00 -0.11 -0.04 1.46 1.28 1yavA1 LYS 138 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1yavA1 LYS 138 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.60 1yavA1 LYS 138 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1yavA1 LYS 138 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1yavA1 LYS 138 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1yavA1 GLU 139 H -0.16 0.54 -0.19 -0.55 8.60 8.24 1yavA1 GLU 139 HA -0.08 0.04 0.54 -0.75 4.29 4.03 1yavA1 GLU 139 HB2 -0.33 0.11 0.22 -0.04 2.09 2.04 1yavA1 GLU 139 HB3 -0.30 -0.06 0.00 -0.04 1.99 1.59 1yavA1 GLU 139 HG2 -0.18 0.09 0.11 -0.04 2.34 2.31 1yavA1 GLU 139 HG3 -0.71 -0.05 0.02 -0.04 2.34 1.56 1yavA1 LEU 140 H -0.19 0.78 0.05 -0.55 8.37 8.46 1yavA1 LEU 140 HA -0.09 0.00 0.39 -0.75 4.35 3.90 1yavA1 LEU 140 HB2 -0.14 0.07 0.07 -0.04 1.64 1.61 1yavA1 LEU 140 HB3 -0.10 -0.05 0.03 -0.04 1.64 1.48 1yavA1 LEU 140 HG -0.38 0.13 0.06 -0.04 1.64 1.40 1yavA1 LEU 140 HD13 -0.49 -0.02 -0.09 -0.04 0.93 0.29 1yavA1 LEU 140 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.60 1yavA1 ASN 141 H -0.06 0.32 -0.62 -0.55 8.53 7.63 1yavA1 ASN 141 HA -0.01 -0.01 0.46 -0.75 4.76 4.45 1yavA1 ASN 141 HB2 -0.03 0.06 0.12 -0.04 2.88 2.99 1yavA1 ASN 141 HB3 -0.03 0.14 0.19 -0.04 2.79 3.06 1yavA1 ASN 141 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.92 1yavA1 ASN 141 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1yavA1 LYS 142 H -0.01 0.45 -0.03 -0.55 8.42 8.28 1yavA1 LYS 142 HA 0.00 -0.02 0.33 -0.75 4.32 3.88 1yavA1 LYS 142 HB2 -0.00 0.11 0.17 -0.04 1.87 2.11 1yavA1 LYS 142 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1yavA1 LYS 142 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.42 1yavA1 LYS 142 HG3 -0.01 0.21 0.17 -0.04 1.46 1.79 1yavA1 LYS 142 HD2 0.00 -0.06 0.00 -0.04 1.69 1.59 1yavA1 LYS 142 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1yavA1 LYS 142 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 1yavA1 LYS 142 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1yavA1 HIS 143 H 0.08 0.27 -0.56 -0.55 8.41 7.66 1yavA1 HIS 143 HA -0.01 0.02 0.46 -0.75 4.63 4.34 1yavA1 HIS 143 HB2 -0.04 0.00 0.06 -0.04 3.26 3.24 1yavA1 HIS 143 HB3 -0.03 0.06 0.13 -0.04 3.20 3.31 1yavA1 HIS 143 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1yavA1 HIS 143 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 1yavA1 ILE 144 H 0.12 0.51 -0.03 -0.55 8.25 8.30 1yavA1 ILE 144 HA 0.16 -0.00 0.23 -0.75 4.18 3.81 1yavA1 ILE 144 HB 0.03 0.08 0.14 -0.04 1.89 2.11 1yavA1 ILE 144 HG12 0.01 0.28 0.16 -0.04 1.49 1.90 1yavA1 ILE 144 HG13 0.01 -0.08 0.03 -0.04 1.21 1.13 1yavA1 ILE 144 HG23 0.03 -0.03 0.05 -0.04 0.93 0.94 1yavA1 ILE 144 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81