============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 26.106 19.963 -12.978 -99.200 -91.000 HIS 18 0.900 30.098 9.301 -10.849 -99.200 -91.000 HIS 21 0.900 28.457 5.240 -6.199 -99.200 -91.000 PHE 43 1.000 23.762 17.840 2.652 -99.200 -91.000 HIS 61 0.900 5.907 36.539 4.442 -99.200 -91.000 PHE 72 1.000 11.526 23.356 0.965 -99.200 -91.000 HIS 81 0.900 17.334 14.565 13.768 -99.200 -91.000 HIS 105 0.900 14.404 13.621 -6.350 -99.200 -91.000 TRP 107 1.040 16.008 22.869 -1.727 -99.200 -91.000 TRP6 107 1.020 15.210 25.097 -1.580 -99.200 -91.000 TRP 122 1.040 4.369 29.601 -3.532 -99.200 -91.000 TRP6 122 1.020 5.395 28.526 -1.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aepA1 ASN 6 HA -0.01 0.02 0.21 -0.75 4.76 4.24 1aepA1 ASN 6 HB2 0.01 0.05 0.06 -0.04 2.88 2.96 1aepA1 ASN 6 HB3 0.01 -0.01 -0.05 -0.04 2.79 2.69 1aepA1 ASN 6 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 1aepA1 ASN 6 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1aepA1 ILE 7 H 0.00 0.24 0.10 -0.55 8.25 8.04 1aepA1 ILE 7 HA -0.00 0.06 0.49 -0.75 4.18 3.98 1aepA1 ILE 7 HB -0.00 0.04 0.13 -0.04 1.89 2.01 1aepA1 ILE 7 HG12 0.08 0.01 -0.05 -0.04 1.49 1.49 1aepA1 ILE 7 HG13 0.03 -0.04 0.01 -0.04 1.21 1.17 1aepA1 ILE 7 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 1aepA1 ILE 7 HD13 0.06 0.02 0.02 -0.04 0.88 0.95 1aepA1 ALA 8 H -0.01 0.20 -0.12 -0.55 8.40 7.92 1aepA1 ALA 8 HA -0.01 0.06 0.27 -0.75 4.34 3.91 1aepA1 ALA 8 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1aepA1 GLU 9 H -0.02 0.15 -0.45 -0.55 8.60 7.74 1aepA1 GLU 9 HA -0.02 0.04 0.32 -0.75 4.29 3.88 1aepA1 GLU 9 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 1aepA1 GLU 9 HB3 -0.02 0.05 0.04 -0.04 1.99 2.01 1aepA1 GLU 9 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.26 1aepA1 GLU 9 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 1aepA1 ALA 10 H -0.04 0.54 -0.01 -0.55 8.40 8.35 1aepA1 ALA 10 HA -0.08 -0.01 0.39 -0.75 4.34 3.90 1aepA1 ALA 10 HB3 -0.11 0.03 0.14 -0.04 1.41 1.42 1aepA1 VAL 11 H -0.05 0.86 -0.18 -0.55 8.24 8.32 1aepA1 VAL 11 HA -0.13 -0.02 0.41 -0.75 4.13 3.63 1aepA1 VAL 11 HB 0.03 0.08 -0.00 -0.04 2.12 2.19 1aepA1 VAL 11 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.85 1aepA1 VAL 11 HG23 0.08 0.00 -0.04 -0.04 0.95 0.95 1aepA1 GLN 12 H -0.02 0.56 -0.26 -0.55 8.47 8.20 1aepA1 GLN 12 HA 0.02 0.01 0.54 -0.75 4.36 4.17 1aepA1 GLN 12 HB2 -0.01 0.19 0.27 -0.04 2.15 2.55 1aepA1 GLN 12 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.93 1aepA1 GLN 12 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 1aepA1 GLN 12 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.33 1aepA1 GLN 12 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1aepA1 GLN 12 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.62 1aepA1 GLN 13 H -0.03 0.60 -0.02 -0.55 8.47 8.47 1aepA1 GLN 13 HA 0.02 0.01 0.49 -0.75 4.36 4.12 1aepA1 GLN 13 HB2 -0.04 0.19 0.21 -0.04 2.15 2.46 1aepA1 GLN 13 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 1aepA1 GLN 13 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1aepA1 GLN 13 HG3 -0.03 0.01 -0.02 -0.04 2.39 2.31 1aepA1 GLN 13 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 1aepA1 GLN 13 HE22 -0.03 -0.01 -0.12 -0.04 7.69 7.49 1aepA1 LEU 14 H -0.06 0.47 -0.20 -0.55 8.37 8.03 1aepA1 LEU 14 HA -0.06 -0.00 0.44 -0.75 4.35 3.97 1aepA1 LEU 14 HB2 -0.16 0.14 0.19 -0.04 1.64 1.76 1aepA1 LEU 14 HB3 -0.06 0.10 0.09 -0.04 1.64 1.74 1aepA1 LEU 14 HG -0.19 -0.05 -0.01 -0.04 1.64 1.35 1aepA1 LEU 14 HD13 -0.72 -0.00 0.00 -0.04 0.93 0.17 1aepA1 LEU 14 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1aepA1 ASN 15 H 0.02 0.45 -0.20 -0.55 8.53 8.25 1aepA1 ASN 15 HA 0.04 -0.01 0.40 -0.75 4.76 4.43 1aepA1 ASN 15 HB2 0.07 0.04 0.15 -0.04 2.88 3.09 1aepA1 ASN 15 HB3 0.05 0.19 0.22 -0.04 2.79 3.22 1aepA1 ASN 15 HD21 0.08 -0.02 -0.02 -0.04 7.03 7.03 1aepA1 ASN 15 HD22 0.10 0.00 0.00 -0.04 7.74 7.80 1aepA1 HIS 16 H 0.12 0.46 -0.16 -0.55 8.41 8.29 1aepA1 HIS 16 HA -0.01 0.01 0.42 -0.75 4.63 4.30 1aepA1 HIS 16 HB2 -0.01 0.05 0.14 -0.04 3.26 3.40 1aepA1 HIS 16 HB3 -0.02 0.08 0.13 -0.04 3.20 3.35 1aepA1 HIS 16 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 1aepA1 HIS 16 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1aepA1 THR 17 H 0.05 0.46 -0.25 -0.55 8.28 7.99 1aepA1 THR 17 HA -0.11 -0.03 0.36 -0.75 4.39 3.86 1aepA1 THR 17 HB -0.01 0.16 0.26 -0.04 4.32 4.70 1aepA1 THR 17 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1aepA1 ILE 18 H -0.01 0.80 0.03 -0.55 8.25 8.52 1aepA1 ILE 18 HA -0.04 -0.05 0.32 -0.75 4.18 3.66 1aepA1 ILE 18 HB -0.00 0.05 0.11 -0.04 1.89 2.01 1aepA1 ILE 18 HG12 0.04 -0.08 0.04 -0.04 1.49 1.45 1aepA1 ILE 18 HG13 0.02 0.29 0.01 -0.04 1.21 1.50 1aepA1 ILE 18 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 1aepA1 ILE 18 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.89 1aepA1 VAL 19 H -0.04 0.75 -0.15 -0.55 8.24 8.26 1aepA1 VAL 19 HA -0.03 -0.03 0.39 -0.75 4.13 3.70 1aepA1 VAL 19 HB -0.04 0.13 0.19 -0.04 2.12 2.36 1aepA1 VAL 19 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.73 1aepA1 VAL 19 HG23 0.02 0.00 0.04 -0.04 0.95 0.98 1aepA1 ASN 20 H -0.16 0.59 -0.07 -0.55 8.53 8.34 1aepA1 ASN 20 HA -0.07 -0.02 0.50 -0.75 4.76 4.41 1aepA1 ASN 20 HB2 -0.20 0.27 0.26 -0.04 2.88 3.17 1aepA1 ASN 20 HB3 -0.12 -0.06 0.04 -0.04 2.79 2.61 1aepA1 ASN 20 HD21 -0.54 -0.06 -0.02 -0.04 7.03 6.37 1aepA1 ASN 20 HD22 -0.37 -0.01 -0.02 -0.04 7.74 7.30 1aepA1 ALA 21 H -0.08 0.58 0.04 -0.55 8.40 8.40 1aepA1 ALA 21 HA -0.06 -0.04 0.35 -0.75 4.34 3.84 1aepA1 ALA 21 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 1aepA1 ALA 22 H -0.08 0.65 -0.22 -0.55 8.40 8.21 1aepA1 ALA 22 HA -0.14 -0.04 0.47 -0.75 4.34 3.87 1aepA1 ALA 22 HB3 -0.09 0.02 0.12 -0.04 1.41 1.41 1aepA1 HIS 23 H 0.03 0.48 -0.08 -0.55 8.41 8.30 1aepA1 HIS 23 HA -0.08 -0.03 0.41 -0.75 4.63 4.17 1aepA1 HIS 23 HB2 -0.03 0.02 0.20 -0.04 3.26 3.41 1aepA1 HIS 23 HB3 -0.04 0.12 0.19 -0.04 3.20 3.42 1aepA1 HIS 23 HD2 0.00 0.01 -0.13 -0.04 6.97 6.81 1aepA1 HIS 23 HE1 0.04 -0.03 -0.00 -0.04 7.75 7.72 1aepA1 GLU 24 H 0.02 0.51 -0.14 -0.55 8.60 8.44 1aepA1 GLU 24 HA -0.03 0.01 0.43 -0.75 4.29 3.95 1aepA1 GLU 24 HB2 -0.02 0.13 0.08 -0.04 2.09 2.23 1aepA1 GLU 24 HB3 -0.02 -0.03 -0.08 -0.04 1.99 1.81 1aepA1 GLU 24 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.31 1aepA1 GLU 24 HG3 0.04 0.01 -0.05 -0.04 2.34 2.30 1aepA1 LEU 25 H -0.16 0.44 -0.29 -0.55 8.37 7.81 1aepA1 LEU 25 HA -0.10 -0.00 0.38 -0.75 4.35 3.88 1aepA1 LEU 25 HB2 -0.25 0.37 0.23 -0.04 1.64 1.95 1aepA1 LEU 25 HB3 -0.19 -0.07 -0.00 -0.04 1.64 1.34 1aepA1 LEU 25 HG -0.11 -0.07 0.07 -0.04 1.64 1.49 1aepA1 LEU 25 HD13 -0.10 0.04 0.00 -0.04 0.93 0.83 1aepA1 LEU 25 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 1aepA1 HIS 26 H -0.32 0.45 -0.30 -0.55 8.41 7.69 1aepA1 HIS 26 HA -0.06 -0.02 0.35 -0.75 4.63 4.14 1aepA1 HIS 26 HB2 -0.19 0.21 0.08 -0.04 3.26 3.32 1aepA1 HIS 26 HB3 -0.11 -0.08 0.09 -0.04 3.20 3.06 1aepA1 HIS 26 HD2 -0.06 -0.07 0.01 -0.04 6.97 6.81 1aepA1 HIS 26 HE1 -0.05 -0.04 0.02 -0.04 7.75 7.64 1aepA1 GLU 27 H -0.02 0.70 -0.39 -0.55 8.60 8.35 1aepA1 GLU 27 HA 0.00 0.12 0.80 -0.75 4.29 4.46 1aepA1 GLU 27 HB2 -0.01 0.15 0.14 -0.04 2.09 2.33 1aepA1 GLU 27 HB3 -0.00 0.03 0.11 -0.04 1.99 2.08 1aepA1 GLU 27 HG2 0.00 -0.02 0.08 -0.04 2.34 2.37 1aepA1 GLU 27 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.21 1aepA1 THR 28 H -0.01 0.50 -0.27 -0.55 8.28 7.95 1aepA1 THR 28 HA -0.01 0.14 0.53 -0.75 4.39 4.30 1aepA1 THR 28 HB -0.01 -0.15 0.09 -0.04 4.32 4.21 1aepA1 THR 28 HG23 -0.03 -0.00 0.07 -0.04 1.22 1.22 1aepA1 LEU 29 H 0.01 0.27 -0.42 -0.55 8.37 7.67 1aepA1 LEU 29 HA -0.00 0.02 0.44 -0.75 4.35 4.05 1aepA1 LEU 29 HB2 0.00 0.24 0.09 -0.04 1.64 1.93 1aepA1 LEU 29 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1aepA1 LEU 29 HG 0.01 -0.08 -0.03 -0.04 1.64 1.50 1aepA1 LEU 29 HD13 0.04 -0.00 0.07 -0.04 0.93 1.00 1aepA1 LEU 29 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1aepA1 GLY 30 H -0.00 0.30 -0.54 -0.55 8.43 7.64 1aepA1 GLY 30 HA2 -0.01 0.09 0.57 -0.51 4.01 4.15 1aepA1 GLY 30 HA3 -0.00 0.01 0.28 -0.51 4.01 3.79 1aepA1 LEU 31 H -0.00 0.18 -0.45 -0.55 8.37 7.54 1aepA1 LEU 31 HA -0.00 0.13 0.46 -0.75 4.35 4.18 1aepA1 LEU 31 HB2 -0.01 0.22 0.14 -0.04 1.64 1.96 1aepA1 LEU 31 HB3 -0.00 -0.19 -0.04 -0.04 1.64 1.37 1aepA1 LEU 31 HG -0.00 -0.00 0.11 -0.04 1.64 1.70 1aepA1 LEU 31 HD13 -0.00 0.07 0.03 -0.04 0.93 0.98 1aepA1 LEU 31 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 1aepA1 PRO 32 HA -0.00 0.10 0.39 -0.51 4.44 4.42 1aepA1 PRO 32 HB2 -0.00 -0.11 0.13 -0.04 2.28 2.25 1aepA1 PRO 32 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1aepA1 PRO 32 HG2 -0.00 -0.02 0.13 -0.04 2.03 2.10 1aepA1 PRO 32 HG3 -0.00 0.08 0.12 -0.04 2.03 2.19 1aepA1 PRO 32 HD2 -0.00 0.06 0.24 -0.04 3.68 3.93 1aepA1 PRO 32 HD3 -0.00 0.23 0.23 -0.04 3.65 4.07 1aepA1 THR 33 H -0.00 0.03 0.03 -0.55 8.28 7.79 1aepA1 THR 33 HA -0.00 0.40 1.07 -0.75 4.39 5.10 1aepA1 THR 33 HB -0.00 -0.37 0.18 -0.04 4.32 4.08 1aepA1 THR 33 HG23 -0.00 -0.06 0.15 -0.04 1.22 1.27 1aepA1 PRO 34 HA -0.00 0.22 0.58 -0.51 4.44 4.72 1aepA1 PRO 34 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.30 1aepA1 PRO 34 HB3 -0.00 0.08 0.15 -0.04 2.02 2.21 1aepA1 PRO 34 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1aepA1 PRO 34 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 1aepA1 PRO 34 HD2 -0.00 0.05 0.27 -0.04 3.68 3.96 1aepA1 PRO 34 HD3 -0.00 0.33 0.20 -0.04 3.65 4.14 1aepA1 ASP 35 H -0.00 0.00 -0.32 -0.55 8.40 7.53 1aepA1 ASP 35 HA -0.00 0.17 0.63 -0.75 4.63 4.67 1aepA1 ASP 35 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.77 1aepA1 ASP 35 HB3 -0.00 0.06 -0.07 -0.04 2.70 2.65 1aepA1 GLU 36 H -0.00 0.03 -0.02 -0.55 8.60 8.06 1aepA1 GLU 36 HA -0.00 0.09 0.40 -0.75 4.29 4.02 1aepA1 GLU 36 HB2 -0.00 -0.11 0.21 -0.04 2.09 2.14 1aepA1 GLU 36 HB3 -0.00 0.12 0.12 -0.04 1.99 2.19 1aepA1 GLU 36 HG2 -0.00 0.11 -0.03 -0.04 2.34 2.37 1aepA1 GLU 36 HG3 -0.00 -0.00 0.07 -0.04 2.34 2.36 1aepA1 ALA 37 H -0.01 0.33 -0.24 -0.55 8.40 7.94 1aepA1 ALA 37 HA -0.01 0.09 0.49 -0.75 4.34 4.15 1aepA1 ALA 37 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1aepA1 LEU 38 H -0.01 0.17 -0.45 -0.55 8.37 7.53 1aepA1 LEU 38 HA -0.01 0.00 0.31 -0.75 4.35 3.90 1aepA1 LEU 38 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 1aepA1 LEU 38 HB3 -0.01 0.13 0.15 -0.04 1.64 1.87 1aepA1 LEU 38 HG -0.01 0.04 -0.29 -0.04 1.64 1.35 1aepA1 LEU 38 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1aepA1 LEU 38 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1aepA1 ASN 39 H -0.01 0.48 -0.33 -0.55 8.53 8.13 1aepA1 ASN 39 HA -0.00 0.04 0.49 -0.75 4.76 4.53 1aepA1 ASN 39 HB2 -0.00 0.13 0.15 -0.04 2.88 3.12 1aepA1 ASN 39 HB3 -0.00 -0.00 -0.00 -0.04 2.79 2.74 1aepA1 ASN 39 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 1aepA1 ASN 39 HD22 -0.00 0.11 -0.02 -0.04 7.74 7.79 1aepA1 LEU 40 H -0.01 0.48 -0.09 -0.55 8.37 8.20 1aepA1 LEU 40 HA -0.00 0.01 0.42 -0.75 4.35 4.01 1aepA1 LEU 40 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.71 1aepA1 LEU 40 HB3 -0.01 0.09 0.31 -0.04 1.64 1.99 1aepA1 LEU 40 HG -0.01 -0.01 -0.37 -0.04 1.64 1.21 1aepA1 LEU 40 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1aepA1 LEU 40 HD23 -0.01 0.01 0.03 -0.04 0.89 0.87 1aepA1 LEU 41 H -0.01 0.77 0.02 -0.55 8.37 8.60 1aepA1 LEU 41 HA -0.02 -0.02 0.39 -0.75 4.35 3.94 1aepA1 LEU 41 HB2 -0.02 0.22 0.14 -0.04 1.64 1.94 1aepA1 LEU 41 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.54 1aepA1 LEU 41 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 1aepA1 LEU 41 HD13 -0.03 0.01 0.04 -0.04 0.93 0.90 1aepA1 LEU 41 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1aepA1 THR 42 H -0.01 0.56 -0.21 -0.55 8.28 8.08 1aepA1 THR 42 HA -0.01 -0.01 0.39 -0.75 4.39 4.01 1aepA1 THR 42 HB -0.01 0.04 0.15 -0.04 4.32 4.47 1aepA1 THR 42 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.15 1aepA1 GLU 43 H -0.00 0.51 -0.36 -0.55 8.60 8.20 1aepA1 GLU 43 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 1aepA1 GLU 43 HB2 0.00 0.13 0.19 -0.04 2.09 2.37 1aepA1 GLU 43 HB3 0.00 0.21 0.27 -0.04 1.99 2.43 1aepA1 GLU 43 HG2 0.01 -0.04 -0.16 -0.04 2.34 2.11 1aepA1 GLU 43 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1aepA1 GLN 44 H 0.00 0.69 0.09 -0.55 8.47 8.70 1aepA1 GLN 44 HA 0.03 -0.03 0.47 -0.75 4.36 4.07 1aepA1 GLN 44 HB2 -0.02 0.10 0.19 -0.04 2.15 2.38 1aepA1 GLN 44 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 1aepA1 GLN 44 HG2 -0.00 0.25 0.07 -0.04 2.40 2.67 1aepA1 GLN 44 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 1aepA1 GLN 44 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1aepA1 GLN 44 HE22 0.01 0.05 -0.03 -0.04 7.69 7.68 1aepA1 ALA 45 H -0.00 0.92 -0.08 -0.55 8.40 8.69 1aepA1 ALA 45 HA 0.03 -0.04 0.44 -0.75 4.34 4.01 1aepA1 ALA 45 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1aepA1 ASN 46 H 0.03 0.53 -0.30 -0.55 8.53 8.25 1aepA1 ASN 46 HA 0.04 -0.01 0.48 -0.75 4.76 4.52 1aepA1 ASN 46 HB2 0.02 0.17 0.24 -0.04 2.88 3.27 1aepA1 ASN 46 HB3 0.02 -0.08 0.03 -0.04 2.79 2.71 1aepA1 ASN 46 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.98 1aepA1 ASN 46 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1aepA1 ALA 47 H 0.06 0.54 -0.07 -0.55 8.40 8.38 1aepA1 ALA 47 HA 0.04 0.01 0.48 -0.75 4.34 4.11 1aepA1 ALA 47 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 1aepA1 PHE 48 H 0.23 0.62 -0.12 -0.55 8.34 8.52 1aepA1 PHE 48 HA 0.01 -0.02 0.43 -0.75 4.62 4.28 1aepA1 PHE 48 HB2 -0.00 0.12 0.13 -0.04 3.15 3.36 1aepA1 PHE 48 HB3 0.00 0.11 0.20 -0.04 3.06 3.33 1aepA1 PHE 48 HD2 0.00 0.05 -0.14 -0.04 7.28 7.14 1aepA1 PHE 48 HE2 0.01 0.01 -0.12 -0.04 7.38 7.23 1aepA1 PHE 48 HZ 0.03 0.01 -0.03 -0.04 7.32 7.28 1aepA1 LYS 49 H 0.21 0.73 0.00 -0.55 8.42 8.81 1aepA1 LYS 49 HA 0.03 -0.04 0.34 -0.75 4.32 3.89 1aepA1 LYS 49 HB2 0.11 0.17 0.16 -0.04 1.87 2.27 1aepA1 LYS 49 HB3 0.05 0.13 0.15 -0.04 1.79 2.09 1aepA1 LYS 49 HG2 0.03 -0.02 -0.12 -0.04 1.46 1.31 1aepA1 LYS 49 HG3 0.06 -0.10 -0.13 -0.04 1.46 1.25 1aepA1 LYS 49 HD2 0.00 0.16 -0.13 -0.04 1.69 1.68 1aepA1 LYS 49 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 1aepA1 LYS 49 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1aepA1 LYS 49 HE3 -0.05 -0.03 0.01 -0.04 2.99 2.88 1aepA1 THR 50 H 0.02 0.46 -0.56 -0.55 8.28 7.65 1aepA1 THR 50 HA -0.00 -0.02 0.37 -0.75 4.39 3.98 1aepA1 THR 50 HB 0.01 0.22 0.18 -0.04 4.32 4.69 1aepA1 THR 50 HG23 -0.00 -0.04 -0.12 -0.04 1.22 1.02 1aepA1 LYS 51 H -0.08 0.47 -0.08 -0.55 8.42 8.18 1aepA1 LYS 51 HA -0.05 0.02 0.61 -0.75 4.32 4.14 1aepA1 LYS 51 HB2 -0.18 0.12 0.27 -0.04 1.87 2.04 1aepA1 LYS 51 HB3 -0.11 -0.05 0.04 -0.04 1.79 1.63 1aepA1 LYS 51 HG2 -0.03 0.10 0.09 -0.04 1.46 1.58 1aepA1 LYS 51 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1aepA1 LYS 51 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1aepA1 LYS 51 HD3 -0.03 -0.03 0.06 -0.04 1.68 1.65 1aepA1 LYS 51 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1aepA1 LYS 51 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1aepA1 ILE 52 H -0.29 0.72 0.02 -0.55 8.25 8.15 1aepA1 ILE 52 HA -0.12 -0.03 0.40 -0.75 4.18 3.68 1aepA1 ILE 52 HB -0.19 0.12 0.06 -0.04 1.89 1.83 1aepA1 ILE 52 HG12 -0.62 -0.03 0.04 -0.04 1.49 0.83 1aepA1 ILE 52 HG13 -0.85 0.02 -0.07 -0.04 1.21 0.27 1aepA1 ILE 52 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1aepA1 ILE 52 HD13 -0.06 -0.01 0.01 -0.04 0.88 0.78 1aepA1 ALA 53 H -0.06 0.60 -0.29 -0.55 8.40 8.11 1aepA1 ALA 53 HA -0.04 -0.00 0.53 -0.75 4.34 4.07 1aepA1 ALA 53 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 1aepA1 GLU 54 H -0.04 0.40 -0.42 -0.55 8.60 7.99 1aepA1 GLU 54 HA -0.01 0.02 0.43 -0.75 4.29 3.99 1aepA1 GLU 54 HB2 -0.02 0.17 0.31 -0.04 2.09 2.51 1aepA1 GLU 54 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.94 1aepA1 GLU 54 HG2 0.00 -0.07 -0.00 -0.04 2.34 2.23 1aepA1 GLU 54 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1aepA1 VAL 55 H -0.01 0.44 -0.10 -0.55 8.24 8.02 1aepA1 VAL 55 HA 0.05 -0.01 0.41 -0.75 4.13 3.83 1aepA1 VAL 55 HB 0.02 0.20 0.20 -0.04 2.12 2.50 1aepA1 VAL 55 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.01 1aepA1 VAL 55 HG23 0.04 0.04 0.03 -0.04 0.95 1.03 1aepA1 THR 56 H -0.03 0.61 -0.08 -0.55 8.28 8.22 1aepA1 THR 56 HA -0.08 -0.05 0.37 -0.75 4.39 3.87 1aepA1 THR 56 HB -0.05 0.14 0.19 -0.04 4.32 4.55 1aepA1 THR 56 HG23 -0.06 -0.03 -0.25 -0.04 1.22 0.84 1aepA1 THR 57 H -0.01 0.49 -0.44 -0.55 8.28 7.77 1aepA1 THR 57 HA -0.01 -0.00 0.52 -0.75 4.39 4.15 1aepA1 THR 57 HB -0.00 0.17 0.18 -0.04 4.32 4.63 1aepA1 THR 57 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 1aepA1 SER 58 H 0.02 0.51 -0.01 -0.55 8.46 8.43 1aepA1 SER 58 HA 0.03 0.06 0.58 -0.75 4.49 4.41 1aepA1 SER 58 HB2 0.04 -0.07 0.11 -0.04 3.95 3.99 1aepA1 SER 58 HB3 0.03 0.09 0.13 -0.04 3.93 4.13 1aepA1 LEU 59 H 0.05 0.63 -0.18 -0.55 8.37 8.32 1aepA1 LEU 59 HA 0.10 0.00 0.51 -0.75 4.35 4.20 1aepA1 LEU 59 HB2 0.05 0.22 0.08 -0.04 1.64 1.96 1aepA1 LEU 59 HB3 0.08 0.03 -0.14 -0.04 1.64 1.57 1aepA1 LEU 59 HG 0.22 -0.03 -0.04 -0.04 1.64 1.75 1aepA1 LEU 59 HD13 0.20 -0.02 -0.12 -0.04 0.93 0.95 1aepA1 LEU 59 HD23 0.15 0.00 -0.13 -0.04 0.89 0.87 1aepA1 LYS 60 H 0.02 0.49 -0.14 -0.55 8.42 8.24 1aepA1 LYS 60 HA 0.03 -0.00 0.46 -0.75 4.32 4.05 1aepA1 LYS 60 HB2 0.00 0.15 0.25 -0.04 1.87 2.24 1aepA1 LYS 60 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.72 1aepA1 LYS 60 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 1aepA1 LYS 60 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.49 1aepA1 LYS 60 HD2 -0.03 0.08 -0.14 -0.04 1.69 1.56 1aepA1 LYS 60 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1aepA1 LYS 60 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1aepA1 LYS 60 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1aepA1 GLN 61 H 0.03 0.36 -0.41 -0.55 8.47 7.90 1aepA1 GLN 61 HA 0.01 0.03 0.36 -0.75 4.36 4.01 1aepA1 GLN 61 HB2 0.02 0.15 0.16 -0.04 2.15 2.44 1aepA1 GLN 61 HB3 0.03 0.18 0.10 -0.04 2.02 2.29 1aepA1 GLN 61 HG2 0.01 -0.03 0.01 -0.04 2.40 2.34 1aepA1 GLN 61 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1aepA1 GLN 61 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 1aepA1 GLN 61 HE22 0.02 0.05 0.06 -0.04 7.69 7.78 1aepA1 GLU 62 H 0.06 0.31 -0.26 -0.55 8.60 8.16 1aepA1 GLU 62 HA 0.07 0.05 0.48 -0.75 4.29 4.14 1aepA1 GLU 62 HB2 0.10 0.11 0.20 -0.04 2.09 2.45 1aepA1 GLU 62 HB3 0.11 0.12 0.16 -0.04 1.99 2.34 1aepA1 GLU 62 HG2 0.13 -0.07 0.04 -0.04 2.34 2.39 1aepA1 GLU 62 HG3 0.21 -0.02 -0.12 -0.04 2.34 2.37 1aepA1 ALA 63 H 0.07 0.55 -0.22 -0.55 8.40 8.26 1aepA1 ALA 63 HA 0.11 -0.10 0.34 -0.75 4.34 3.93 1aepA1 ALA 63 HB3 0.04 0.08 0.12 -0.04 1.41 1.62 1aepA1 GLU 64 H 0.02 0.29 -0.62 -0.55 8.60 7.74 1aepA1 GLU 64 HA -0.02 -0.01 0.36 -0.75 4.29 3.87 1aepA1 GLU 64 HB2 -0.01 0.36 0.13 -0.04 2.09 2.53 1aepA1 GLU 64 HB3 -0.03 -0.06 -0.06 -0.04 1.99 1.80 1aepA1 GLU 64 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 1aepA1 GLU 64 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 1aepA1 LYS 65 H -0.08 0.68 -0.38 -0.55 8.42 8.09 1aepA1 LYS 65 HA -0.17 0.14 0.84 -0.75 4.32 4.38 1aepA1 LYS 65 HB2 -0.88 -0.03 -0.03 -0.04 1.87 0.89 1aepA1 LYS 65 HB3 -0.32 -0.09 0.15 -0.04 1.79 1.49 1aepA1 LYS 65 HG2 -0.09 -0.03 -0.00 -0.04 1.46 1.30 1aepA1 LYS 65 HG3 -0.07 0.25 0.26 -0.04 1.46 1.87 1aepA1 LYS 65 HD2 -0.00 -0.05 0.06 -0.04 1.69 1.65 1aepA1 LYS 65 HD3 -0.09 -0.05 0.04 -0.04 1.68 1.54 1aepA1 LYS 65 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1aepA1 LYS 65 HE3 0.00 0.06 -0.08 -0.04 2.99 2.93 1aepA1 HIS 66 H -0.07 0.35 -0.11 -0.55 8.41 8.03 1aepA1 HIS 66 HA -0.04 0.18 0.97 -0.75 4.63 4.99 1aepA1 HIS 66 HB2 -0.08 -0.06 0.02 -0.04 3.26 3.10 1aepA1 HIS 66 HB3 -0.09 -0.08 0.15 -0.04 3.20 3.14 1aepA1 HIS 66 HD2 -0.02 0.10 -0.16 -0.04 6.97 6.85 1aepA1 HIS 66 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1aepA1 GLN 67 H 0.05 0.13 0.21 -0.55 8.47 8.31 1aepA1 GLN 67 HA -0.02 0.30 0.99 -0.75 4.36 4.88 1aepA1 GLN 67 HB2 -0.01 0.00 0.09 -0.04 2.15 2.20 1aepA1 GLN 67 HB3 -0.02 -0.04 -0.06 -0.04 2.02 1.85 1aepA1 GLN 67 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 1aepA1 GLN 67 HG3 -0.02 -0.00 0.08 -0.04 2.39 2.41 1aepA1 GLN 67 HE21 -0.04 0.07 -0.12 -0.04 6.97 6.85 1aepA1 GLN 67 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 1aepA1 GLY 68 H -0.03 0.20 0.18 -0.55 8.43 8.23 1aepA1 GLY 68 HA2 -0.04 0.10 0.36 -0.51 4.01 3.91 1aepA1 GLY 68 HA3 -0.07 0.12 0.72 -0.51 4.01 4.27 1aepA1 SER 69 H -0.08 0.20 0.21 -0.55 8.46 8.24 1aepA1 SER 69 HA -0.05 0.15 0.67 -0.75 4.49 4.51 1aepA1 SER 69 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 1aepA1 SER 69 HB3 -0.03 0.05 0.10 -0.04 3.93 4.01 1aepA1 VAL 70 H -0.23 0.19 -0.08 -0.55 8.24 7.57 1aepA1 VAL 70 HA -0.74 0.09 0.42 -0.75 4.13 3.15 1aepA1 VAL 70 HB -0.40 0.08 0.10 -0.04 2.12 1.86 1aepA1 VAL 70 HG13 -1.07 0.03 -0.09 -0.04 0.97 -0.20 1aepA1 VAL 70 HG23 -0.82 0.05 -0.05 -0.04 0.95 0.09 1aepA1 ALA 71 H -0.14 0.19 -0.39 -0.55 8.40 7.51 1aepA1 ALA 71 HA -0.03 0.04 0.30 -0.75 4.34 3.90 1aepA1 ALA 71 HB3 -0.01 0.07 -0.17 -0.04 1.41 1.26 1aepA1 GLU 72 H -0.05 0.15 -0.40 -0.55 8.60 7.75 1aepA1 GLU 72 HA 0.00 0.09 0.40 -0.75 4.29 4.03 1aepA1 GLU 72 HB2 -0.02 -0.08 0.21 -0.04 2.09 2.15 1aepA1 GLU 72 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1aepA1 GLU 72 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 1aepA1 GLU 72 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1aepA1 GLN 73 H -0.01 0.70 -0.10 -0.55 8.47 8.52 1aepA1 GLN 73 HA 0.10 -0.01 0.35 -0.75 4.36 4.05 1aepA1 GLN 73 HB2 0.06 0.11 0.20 -0.04 2.15 2.48 1aepA1 GLN 73 HB3 0.38 -0.06 -0.00 -0.04 2.02 2.29 1aepA1 GLN 73 HG2 0.10 -0.05 0.04 -0.04 2.40 2.44 1aepA1 GLN 73 HG3 0.05 0.17 0.14 -0.04 2.39 2.71 1aepA1 GLN 73 HE21 0.23 -0.03 -0.08 -0.04 6.97 7.06 1aepA1 GLN 73 HE22 0.06 0.00 -0.21 -0.04 7.69 7.50 1aepA1 LEU 74 H 0.03 0.53 -0.37 -0.55 8.37 8.02 1aepA1 LEU 74 HA 0.28 -0.00 0.51 -0.75 4.35 4.39 1aepA1 LEU 74 HB2 0.04 0.02 0.03 -0.04 1.64 1.68 1aepA1 LEU 74 HB3 0.05 0.05 0.13 -0.04 1.64 1.82 1aepA1 LEU 74 HG 0.13 0.08 -0.21 -0.04 1.64 1.60 1aepA1 LEU 74 HD13 0.30 -0.03 0.05 -0.04 0.93 1.20 1aepA1 LEU 74 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.87 1aepA1 ASN 75 H 0.06 0.59 -0.05 -0.55 8.53 8.59 1aepA1 ASN 75 HA 0.04 -0.00 0.40 -0.75 4.76 4.45 1aepA1 ASN 75 HB2 0.03 0.20 0.22 -0.04 2.88 3.29 1aepA1 ASN 75 HB3 0.02 0.06 0.15 -0.04 2.79 2.98 1aepA1 ASN 75 HD21 0.01 -0.02 0.04 -0.04 7.03 7.01 1aepA1 ASN 75 HD22 0.02 0.05 0.07 -0.04 7.74 7.84 1aepA1 ALA 76 H 0.07 0.60 -0.17 -0.55 8.40 8.35 1aepA1 ALA 76 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 1aepA1 ALA 76 HB3 0.07 0.05 0.05 -0.04 1.41 1.54 1aepA1 PHE 77 H 0.21 0.55 -0.15 -0.55 8.34 8.40 1aepA1 PHE 77 HA -0.09 -0.03 0.40 -0.75 4.62 4.15 1aepA1 PHE 77 HB2 -0.07 0.01 0.17 -0.04 3.15 3.22 1aepA1 PHE 77 HB3 -0.05 0.17 0.21 -0.04 3.06 3.35 1aepA1 PHE 77 HD2 -0.22 0.00 0.01 -0.04 7.28 7.02 1aepA1 PHE 77 HE2 -0.78 -0.01 -0.21 -0.04 7.38 6.34 1aepA1 PHE 77 HZ -3.16 -0.01 -0.10 -0.04 7.32 4.01 1aepA1 ALA 78 H 0.03 0.55 -0.21 -0.55 8.40 8.22 1aepA1 ALA 78 HA -0.42 -0.04 0.42 -0.75 4.34 3.54 1aepA1 ALA 78 HB3 -0.05 0.06 0.12 -0.04 1.41 1.50 1aepA1 ARG 79 H -0.05 0.61 -0.06 -0.55 8.46 8.40 1aepA1 ARG 79 HA -0.07 -0.02 0.37 -0.75 4.34 3.86 1aepA1 ARG 79 HB2 -0.02 0.13 0.20 -0.04 1.90 2.17 1aepA1 ARG 79 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.64 1aepA1 ARG 79 HG2 -0.04 -0.05 0.05 -0.04 1.67 1.59 1aepA1 ARG 79 HG3 -0.03 0.08 0.06 -0.04 1.67 1.74 1aepA1 ARG 79 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1aepA1 ARG 79 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1aepA1 ASN 80 H -0.07 0.65 -0.16 -0.55 8.53 8.40 1aepA1 ASN 80 HA -0.04 -0.02 0.42 -0.75 4.76 4.36 1aepA1 ASN 80 HB2 -0.05 0.15 0.16 -0.04 2.88 3.11 1aepA1 ASN 80 HB3 -0.03 -0.05 -0.04 -0.04 2.79 2.62 1aepA1 ASN 80 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.88 1aepA1 ASN 80 HD22 0.01 0.49 -0.01 -0.04 7.74 8.19 1aepA1 LEU 81 H -0.33 0.69 0.01 -0.55 8.37 8.19 1aepA1 LEU 81 HA -0.17 -0.01 0.37 -0.75 4.35 3.78 1aepA1 LEU 81 HB2 -0.39 0.22 0.25 -0.04 1.64 1.68 1aepA1 LEU 81 HB3 -0.20 -0.04 -0.06 -0.04 1.64 1.30 1aepA1 LEU 81 HG -1.15 0.04 0.02 -0.04 1.64 0.51 1aepA1 LEU 81 HD13 -0.49 -0.02 -0.03 -0.04 0.93 0.35 1aepA1 LEU 81 HD23 -0.14 -0.01 0.04 -0.04 0.89 0.74 1aepA1 ASN 82 H -0.13 0.57 -0.25 -0.55 8.53 8.17 1aepA1 ASN 82 HA -0.04 -0.03 0.32 -0.75 4.76 4.26 1aepA1 ASN 82 HB2 -0.08 0.01 0.11 -0.04 2.88 2.87 1aepA1 ASN 82 HB3 -0.08 0.25 0.13 -0.04 2.79 3.05 1aepA1 ASN 82 HD21 -0.23 -0.04 -0.02 -0.04 7.03 6.69 1aepA1 ASN 82 HD22 -0.12 0.05 -0.07 -0.04 7.74 7.55 1aepA1 ASN 83 H -0.05 0.41 -0.20 -0.55 8.53 8.15 1aepA1 ASN 83 HA 0.00 0.02 0.62 -0.75 4.76 4.64 1aepA1 ASN 83 HB2 -0.01 0.06 0.13 -0.04 2.88 3.02 1aepA1 ASN 83 HB3 0.00 -0.07 0.08 -0.04 2.79 2.77 1aepA1 ASN 83 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 1aepA1 ASN 83 HD22 -0.02 -0.04 -0.03 -0.04 7.74 7.62 1aepA1 SER 84 H -0.00 0.48 -0.18 -0.55 8.46 8.22 1aepA1 SER 84 HA 0.04 0.14 0.68 -0.75 4.49 4.59 1aepA1 SER 84 HB2 0.05 -0.04 0.15 -0.04 3.95 4.06 1aepA1 SER 84 HB3 0.03 -0.05 0.03 -0.04 3.93 3.90 1aepA1 ILE 85 H 0.05 0.21 -0.49 -0.55 8.25 7.48 1aepA1 ILE 85 HA 0.09 0.27 1.16 -0.75 4.18 4.95 1aepA1 ILE 85 HB 0.11 -0.06 -0.04 -0.04 1.89 1.86 1aepA1 ILE 85 HG12 0.01 -0.07 -0.08 -0.04 1.49 1.30 1aepA1 ILE 85 HG13 0.03 0.20 0.07 -0.04 1.21 1.47 1aepA1 ILE 85 HG23 0.21 -0.01 -0.14 -0.04 0.93 0.96 1aepA1 ILE 85 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1aepA1 HIS 86 H 0.15 0.46 0.10 -0.55 8.41 8.57 1aepA1 HIS 86 HA 0.01 0.00 0.34 -0.75 4.63 4.23 1aepA1 HIS 86 HB2 -0.00 0.18 0.19 -0.04 3.26 3.59 1aepA1 HIS 86 HB3 0.00 -0.03 0.04 -0.04 3.20 3.17 1aepA1 HIS 86 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.86 1aepA1 HIS 86 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 1aepA1 ASP 87 H 0.08 0.19 -0.39 -0.55 8.40 7.72 1aepA1 ASP 87 HA -0.07 0.12 0.92 -0.75 4.63 4.84 1aepA1 ASP 87 HB2 0.03 0.06 0.13 -0.04 2.71 2.90 1aepA1 ASP 87 HB3 0.00 -0.06 0.12 -0.04 2.70 2.72 1aepA1 ALA 88 H -0.02 0.20 0.00 -0.55 8.40 8.04 1aepA1 ALA 88 HA 0.00 0.18 1.01 -0.75 4.34 4.78 1aepA1 ALA 88 HB3 0.04 0.03 0.00 -0.04 1.41 1.44 1aepA1 ALA 89 H -0.03 0.12 0.07 -0.55 8.40 8.02 1aepA1 ALA 89 HA -0.01 0.23 0.94 -0.75 4.34 4.75 1aepA1 ALA 89 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1aepA1 THR 90 H -0.02 0.04 -0.33 -0.55 8.28 7.42 1aepA1 THR 90 HA -0.02 0.18 0.70 -0.75 4.39 4.50 1aepA1 THR 90 HB -0.02 0.02 -0.07 -0.04 4.32 4.21 1aepA1 THR 90 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.06 1aepA1 SER 91 H -0.01 0.04 -0.12 -0.55 8.46 7.83 1aepA1 SER 91 HA -0.01 0.03 0.29 -0.75 4.49 4.05 1aepA1 SER 91 HB2 -0.01 0.10 -0.14 -0.04 3.95 3.87 1aepA1 SER 91 HB3 -0.01 -0.11 -0.02 -0.04 3.93 3.76 1aepA1 LEU 92 H -0.00 0.05 0.17 -0.55 8.37 8.04 1aepA1 LEU 92 HA -0.01 0.30 0.77 -0.75 4.35 4.66 1aepA1 LEU 92 HB2 -0.00 -0.06 0.10 -0.04 1.64 1.64 1aepA1 LEU 92 HB3 -0.00 -0.01 0.17 -0.04 1.64 1.76 1aepA1 LEU 92 HG -0.00 -0.02 0.05 -0.04 1.64 1.62 1aepA1 LEU 92 HD13 -0.01 0.07 -0.08 -0.04 0.93 0.87 1aepA1 LEU 92 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1aepA1 ASN 93 H -0.00 0.04 -0.14 -0.55 8.53 7.88 1aepA1 ASN 93 HA -0.00 0.30 0.86 -0.75 4.76 5.16 1aepA1 ASN 93 HB2 -0.00 -0.01 0.13 -0.04 2.88 2.96 1aepA1 ASN 93 HB3 -0.00 0.14 -0.10 -0.04 2.79 2.78 1aepA1 ASN 93 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 1aepA1 ASN 93 HD22 -0.00 0.11 -0.03 -0.04 7.74 7.77 1aepA1 LEU 94 H -0.00 0.26 0.15 -0.55 8.37 8.22 1aepA1 LEU 94 HA -0.01 0.11 0.38 -0.75 4.35 4.08 1aepA1 LEU 94 HB2 -0.00 0.14 0.23 -0.04 1.64 1.96 1aepA1 LEU 94 HB3 -0.00 -0.06 0.15 -0.04 1.64 1.68 1aepA1 LEU 94 HG -0.00 -0.00 -0.13 -0.04 1.64 1.46 1aepA1 LEU 94 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1aepA1 LEU 94 HD23 -0.00 0.04 0.03 -0.04 0.89 0.92 1aepA1 GLN 95 H -0.00 0.10 -0.16 -0.55 8.47 7.86 1aepA1 GLN 95 HA 0.00 0.12 0.38 -0.75 4.36 4.11 1aepA1 GLN 95 HB2 -0.00 0.04 0.11 -0.04 2.15 2.25 1aepA1 GLN 95 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.98 1aepA1 GLN 95 HG2 0.00 -0.00 -0.14 -0.04 2.40 2.22 1aepA1 GLN 95 HG3 0.00 0.05 0.02 -0.04 2.39 2.42 1aepA1 GLN 95 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1aepA1 GLN 95 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1aepA1 ASP 96 H -0.00 0.09 -0.10 -0.55 8.40 7.85 1aepA1 ASP 96 HA -0.00 0.08 0.53 -0.75 4.63 4.49 1aepA1 ASP 96 HB2 -0.00 -0.07 0.12 -0.04 2.71 2.71 1aepA1 ASP 96 HB3 -0.00 0.05 0.10 -0.04 2.70 2.81 1aepA1 GLN 97 H -0.01 0.49 -0.26 -0.55 8.47 8.15 1aepA1 GLN 97 HA -0.01 0.01 0.38 -0.75 4.36 3.99 1aepA1 GLN 97 HB2 -0.01 0.09 -0.07 -0.04 2.15 2.12 1aepA1 GLN 97 HB3 -0.01 0.16 0.09 -0.04 2.02 2.21 1aepA1 GLN 97 HG2 -0.01 0.03 -0.08 -0.04 2.40 2.29 1aepA1 GLN 97 HG3 -0.02 -0.03 -0.17 -0.04 2.39 2.14 1aepA1 GLN 97 HE21 -0.01 -0.19 -0.34 -0.04 6.97 6.39 1aepA1 GLN 97 HE22 -0.01 0.04 -0.19 -0.04 7.69 7.49 1aepA1 LEU 98 H -0.01 0.54 -0.15 -0.55 8.37 8.20 1aepA1 LEU 98 HA -0.03 0.05 0.51 -0.75 4.35 4.12 1aepA1 LEU 98 HB2 -0.00 0.16 0.17 -0.04 1.64 1.93 1aepA1 LEU 98 HB3 0.01 0.00 -0.02 -0.04 1.64 1.60 1aepA1 LEU 98 HG -0.03 -0.02 0.04 -0.04 1.64 1.58 1aepA1 LEU 98 HD13 0.00 0.00 -0.06 -0.04 0.93 0.84 1aepA1 LEU 98 HD23 0.02 0.00 -0.16 -0.04 0.89 0.71 1aepA1 ASN 99 H -0.00 0.45 -0.04 -0.55 8.53 8.39 1aepA1 ASN 99 HA 0.00 0.04 0.44 -0.75 4.76 4.49 1aepA1 ASN 99 HB2 0.00 0.04 0.19 -0.04 2.88 3.07 1aepA1 ASN 99 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 1aepA1 ASN 99 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.87 1aepA1 ASN 99 HD22 0.00 -0.06 -0.03 -0.04 7.74 7.61 1aepA1 SER 100 H -0.01 0.70 -0.03 -0.55 8.46 8.57 1aepA1 SER 100 HA -0.00 -0.01 0.45 -0.75 4.49 4.18 1aepA1 SER 100 HB2 -0.01 0.10 0.20 -0.04 3.95 4.20 1aepA1 SER 100 HB3 -0.01 0.18 0.20 -0.04 3.93 4.26 1aepA1 LEU 101 H -0.03 0.52 -0.11 -0.55 8.37 8.21 1aepA1 LEU 101 HA -0.06 0.04 0.55 -0.75 4.35 4.13 1aepA1 LEU 101 HB2 -0.06 0.22 0.26 -0.04 1.64 2.02 1aepA1 LEU 101 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.49 1aepA1 LEU 101 HG -0.06 0.08 0.09 -0.04 1.64 1.71 1aepA1 LEU 101 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 1aepA1 LEU 101 HD23 -0.18 -0.02 0.07 -0.04 0.89 0.71 1aepA1 GLN 102 H -0.06 0.60 -0.03 -0.55 8.47 8.43 1aepA1 GLN 102 HA -0.10 -0.02 0.39 -0.75 4.36 3.87 1aepA1 GLN 102 HB2 -0.06 0.27 0.23 -0.04 2.15 2.55 1aepA1 GLN 102 HB3 -0.03 -0.01 -0.03 -0.04 2.02 1.90 1aepA1 GLN 102 HG2 -0.09 -0.07 0.12 -0.04 2.40 2.33 1aepA1 GLN 102 HG3 -0.15 0.01 0.12 -0.04 2.39 2.33 1aepA1 GLN 102 HE21 -0.09 -0.05 -0.00 -0.04 6.97 6.79 1aepA1 GLN 102 HE22 -0.43 0.06 0.04 -0.04 7.69 7.32 1aepA1 SER 103 H -0.03 0.43 -0.41 -0.55 8.46 7.91 1aepA1 SER 103 HA -0.01 0.03 0.67 -0.75 4.49 4.42 1aepA1 SER 103 HB2 0.01 -0.07 0.09 -0.04 3.95 3.93 1aepA1 SER 103 HB3 0.00 0.21 0.15 -0.04 3.93 4.25 1aepA1 ALA 104 H -0.01 0.65 0.13 -0.55 8.40 8.62 1aepA1 ALA 104 HA 0.04 0.09 0.48 -0.75 4.34 4.20 1aepA1 ALA 104 HB3 0.04 0.02 0.25 -0.04 1.41 1.67 1aepA1 LEU 105 H -0.08 0.72 -0.15 -0.55 8.37 8.31 1aepA1 LEU 105 HA -0.02 -0.02 0.31 -0.75 4.35 3.86 1aepA1 LEU 105 HB2 -0.12 0.10 0.07 -0.04 1.64 1.65 1aepA1 LEU 105 HB3 -0.11 -0.05 -0.05 -0.04 1.64 1.39 1aepA1 LEU 105 HG -0.36 0.10 -0.01 -0.04 1.64 1.33 1aepA1 LEU 105 HD13 -0.21 -0.00 -0.09 -0.04 0.93 0.58 1aepA1 LEU 105 HD23 -0.65 -0.02 -0.02 -0.04 0.89 0.16 1aepA1 THR 106 H -0.06 0.40 -0.27 -0.55 8.28 7.80 1aepA1 THR 106 HA -0.17 -0.03 0.51 -0.75 4.39 3.94 1aepA1 THR 106 HB -0.04 0.07 0.24 -0.04 4.32 4.54 1aepA1 THR 106 HG23 -0.15 -0.04 0.03 -0.04 1.22 1.02 1aepA1 ASN 107 H -0.01 0.80 -0.07 -0.55 8.53 8.71 1aepA1 ASN 107 HA 0.04 -0.04 0.45 -0.75 4.76 4.45 1aepA1 ASN 107 HB2 0.05 0.20 0.14 -0.04 2.88 3.23 1aepA1 ASN 107 HB3 0.05 -0.10 0.04 -0.04 2.79 2.75 1aepA1 ASN 107 HD21 0.04 -0.07 -0.05 -0.04 7.03 6.90 1aepA1 ASN 107 HD22 0.04 0.07 0.01 -0.04 7.74 7.81 1aepA1 VAL 108 H 0.08 0.56 -0.16 -0.55 8.24 8.16 1aepA1 VAL 108 HA 0.13 0.01 0.46 -0.75 4.13 3.98 1aepA1 VAL 108 HB 0.23 0.15 0.15 -0.04 2.12 2.60 1aepA1 VAL 108 HG13 0.35 -0.03 -0.09 -0.04 0.97 1.15 1aepA1 VAL 108 HG23 0.19 0.04 0.00 -0.04 0.95 1.14 1aepA1 GLY 109 H 0.04 0.50 -0.18 -0.55 8.43 8.24 1aepA1 GLY 109 HA2 0.22 0.01 0.41 -0.51 4.01 4.15 1aepA1 GLY 109 HA3 0.03 0.10 0.30 -0.51 4.01 3.93 1aepA1 HIS 110 H -0.08 0.49 -0.10 -0.55 8.41 8.18 1aepA1 HIS 110 HA 0.08 0.02 0.48 -0.75 4.63 4.46 1aepA1 HIS 110 HB2 0.06 0.10 0.15 -0.04 3.26 3.54 1aepA1 HIS 110 HB3 0.04 -0.06 0.04 -0.04 3.20 3.19 1aepA1 HIS 110 HD2 0.04 -0.02 -0.03 -0.04 6.97 6.91 1aepA1 HIS 110 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.73 1aepA1 GLN 111 H 0.16 0.59 -0.16 -0.55 8.47 8.51 1aepA1 GLN 111 HA 0.09 -0.02 0.46 -0.75 4.36 4.14 1aepA1 GLN 111 HB2 0.08 0.29 0.19 -0.04 2.15 2.67 1aepA1 GLN 111 HB3 0.08 -0.03 -0.03 -0.04 2.02 2.01 1aepA1 GLN 111 HG2 0.07 -0.06 0.01 -0.04 2.40 2.39 1aepA1 GLN 111 HG3 0.08 -0.06 0.01 -0.04 2.39 2.38 1aepA1 GLN 111 HE21 0.03 0.00 -0.07 -0.04 6.97 6.89 1aepA1 GLN 111 HE22 0.06 -0.06 -0.01 -0.04 7.69 7.63 1aepA1 TRP 112 H 0.33 0.39 -0.39 -0.55 7.97 7.74 1aepA1 TRP 112 HA 0.11 0.01 0.51 -0.75 4.62 4.50 1aepA1 TRP 112 HB2 0.09 0.18 0.21 -0.04 3.23 3.67 1aepA1 TRP 112 HB3 0.05 -0.07 0.00 -0.04 3.23 3.18 1aepA1 TRP 112 HD1 0.11 0.22 -0.01 -0.04 7.22 7.50 1aepA1 TRP 112 HE1 0.08 -0.01 -0.04 -0.04 10.20 10.19 1aepA1 TRP 112 HE3 -0.03 -0.06 0.02 -0.04 7.59 7.49 1aepA1 TRP 112 HZ2 0.16 0.00 -0.20 -0.04 7.44 7.36 1aepA1 TRP 112 HZ3 -0.03 -0.07 -0.05 -0.04 7.13 6.95 1aepA1 TRP 112 HH2 0.17 0.05 0.02 -0.04 7.19 7.39 1aepA1 GLN 113 H 0.24 0.51 -0.10 -0.55 8.47 8.57 1aepA1 GLN 113 HA 0.10 -0.00 0.41 -0.75 4.36 4.11 1aepA1 GLN 113 HB2 0.12 0.13 0.20 -0.04 2.15 2.56 1aepA1 GLN 113 HB3 0.06 -0.07 0.04 -0.04 2.02 2.02 1aepA1 GLN 113 HG2 0.13 -0.06 0.02 -0.04 2.40 2.45 1aepA1 GLN 113 HG3 0.20 0.45 0.14 -0.04 2.39 3.15 1aepA1 GLN 113 HE21 0.16 -0.02 -0.01 -0.04 6.97 7.05 1aepA1 GLN 113 HE22 0.20 0.02 0.04 -0.04 7.69 7.91 1aepA1 ASP 114 H 0.04 0.62 -0.09 -0.55 8.40 8.42 1aepA1 ASP 114 HA -0.06 -0.00 0.33 -0.75 4.63 4.15 1aepA1 ASP 114 HB2 -0.02 0.13 0.19 -0.04 2.71 2.97 1aepA1 ASP 114 HB3 -0.11 -0.01 -0.05 -0.04 2.70 2.48 1aepA1 ILE 115 H -0.31 0.53 -0.09 -0.55 8.25 7.83 1aepA1 ILE 115 HA -0.51 -0.02 0.46 -0.75 4.18 3.35 1aepA1 ILE 115 HB -1.21 0.17 0.16 -0.04 1.89 0.97 1aepA1 ILE 115 HG12 -0.96 -0.01 -0.00 -0.04 1.49 0.47 1aepA1 ILE 115 HG13 -0.94 -0.10 0.10 -0.04 1.21 0.22 1aepA1 ILE 115 HG23 -0.64 0.04 -0.19 -0.04 0.93 0.10 1aepA1 ILE 115 HD13 -0.59 0.00 0.03 -0.04 0.88 0.28 1aepA1 ALA 116 H -0.13 0.52 -0.38 -0.55 8.40 7.86 1aepA1 ALA 116 HA -0.15 -0.05 0.39 -0.75 4.34 3.78 1aepA1 ALA 116 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1aepA1 THR 117 H -0.11 0.68 0.01 -0.55 8.28 8.31 1aepA1 THR 117 HA -0.09 -0.02 0.44 -0.75 4.39 3.97 1aepA1 THR 117 HB -0.10 0.26 0.24 -0.04 4.32 4.69 1aepA1 THR 117 HG23 -0.07 -0.02 -0.11 -0.04 1.22 0.98 1aepA1 LYS 118 H -0.27 0.57 -0.17 -0.55 8.42 7.99 1aepA1 LYS 118 HA -0.16 0.01 0.32 -0.75 4.32 3.74 1aepA1 LYS 118 HB2 -0.45 0.13 0.18 -0.04 1.87 1.69 1aepA1 LYS 118 HB3 -0.87 -0.01 -0.06 -0.04 1.79 0.81 1aepA1 LYS 118 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 1aepA1 LYS 118 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 1aepA1 LYS 118 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.54 1aepA1 LYS 118 HD3 -0.18 0.13 -0.09 -0.04 1.68 1.50 1aepA1 LYS 118 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1aepA1 LYS 118 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1aepA1 THR 119 H -0.72 0.54 -0.13 -0.55 8.28 7.43 1aepA1 THR 119 HA -0.87 -0.10 0.40 -0.75 4.39 3.07 1aepA1 THR 119 HB -0.16 -0.12 0.05 -0.04 4.32 4.05 1aepA1 THR 119 HG23 -1.08 0.15 0.10 -0.04 1.22 0.34 1aepA1 GLN 120 H -0.19 0.36 -0.49 -0.55 8.47 7.61 1aepA1 GLN 120 HA -0.04 0.04 0.54 -0.75 4.36 4.15 1aepA1 GLN 120 HB2 -0.08 0.10 0.17 -0.04 2.15 2.30 1aepA1 GLN 120 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.94 1aepA1 GLN 120 HG2 -0.03 0.00 0.04 -0.04 2.40 2.38 1aepA1 GLN 120 HG3 -0.05 -0.03 -0.01 -0.04 2.39 2.26 1aepA1 GLN 120 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1aepA1 GLN 120 HE22 -0.01 0.00 0.02 -0.04 7.69 7.65 1aepA1 ALA 121 H -0.08 0.52 -0.08 -0.55 8.40 8.22 1aepA1 ALA 121 HA -0.01 0.06 0.46 -0.75 4.34 4.10 1aepA1 ALA 121 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 1aepA1 SER 122 H 0.04 0.32 -0.57 -0.55 8.46 7.71 1aepA1 SER 122 HA 0.09 0.05 0.72 -0.75 4.49 4.60 1aepA1 SER 122 HB2 0.31 0.08 0.06 -0.04 3.95 4.36 1aepA1 SER 122 HB3 0.31 0.19 0.20 -0.04 3.93 4.58 1aepA1 ALA 123 H 0.04 0.29 0.21 -0.55 8.40 8.39 1aepA1 ALA 123 HA 0.03 0.18 0.48 -0.75 4.34 4.28 1aepA1 ALA 123 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 1aepA1 GLN 124 H 0.04 0.03 -0.14 -0.55 8.47 7.86 1aepA1 GLN 124 HA 0.02 0.16 0.51 -0.75 4.36 4.30 1aepA1 GLN 124 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1aepA1 GLN 124 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1aepA1 GLN 124 HG2 0.05 -0.17 -0.03 -0.04 2.40 2.22 1aepA1 GLN 124 HG3 0.02 0.02 0.00 -0.04 2.39 2.40 1aepA1 GLN 124 HE21 0.04 0.07 0.05 -0.04 6.97 7.09 1aepA1 GLN 124 HE22 0.04 -0.03 0.03 -0.04 7.69 7.69 1aepA1 GLU 125 H 0.06 0.29 -0.70 -0.55 8.60 7.70 1aepA1 GLU 125 HA 0.09 0.18 0.33 -0.75 4.29 4.13 1aepA1 GLU 125 HB2 0.03 0.11 -0.23 -0.04 2.09 1.96 1aepA1 GLU 125 HB3 0.04 -0.10 0.23 -0.04 1.99 2.13 1aepA1 GLU 125 HG2 0.05 -0.04 0.08 -0.04 2.34 2.40 1aepA1 GLU 125 HG3 0.04 0.13 0.02 -0.04 2.34 2.49 1aepA1 ALA 126 H 0.08 0.03 -0.21 -0.55 8.40 7.75 1aepA1 ALA 126 HA -0.06 0.16 0.30 -0.75 4.34 3.98 1aepA1 ALA 126 HB3 -0.09 -0.01 0.02 -0.04 1.41 1.30 1aepA1 TRP 127 H 0.32 0.13 -0.28 -0.55 7.97 7.58 1aepA1 TRP 127 HA -0.06 0.13 0.68 -0.75 4.62 4.62 1aepA1 TRP 127 HB2 -0.03 0.10 0.05 -0.04 3.23 3.31 1aepA1 TRP 127 HB3 -0.04 -0.02 0.04 -0.04 3.23 3.17 1aepA1 TRP 127 HD1 -0.03 -0.01 0.00 -0.04 7.22 7.14 1aepA1 TRP 127 HE1 -0.04 0.03 -0.15 -0.04 10.20 10.00 1aepA1 TRP 127 HE3 -0.06 -0.04 -0.01 -0.04 7.59 7.43 1aepA1 TRP 127 HZ2 -0.05 0.01 -0.07 -0.04 7.44 7.28 1aepA1 TRP 127 HZ3 -0.08 0.01 -0.05 -0.04 7.13 6.97 1aepA1 TRP 127 HH2 -0.08 0.04 -0.18 -0.04 7.19 6.93 1aepA1 ALA 128 H 0.09 0.43 -0.27 -0.55 8.40 8.10 1aepA1 ALA 128 HA 0.08 -0.04 0.42 -0.75 4.34 4.05 1aepA1 ALA 128 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 1aepA1 PRO 129 HA -0.04 0.10 0.50 -0.51 4.44 4.50 1aepA1 PRO 129 HB2 -0.34 0.02 -0.01 -0.04 2.28 1.91 1aepA1 PRO 129 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 1aepA1 PRO 129 HG2 -0.11 0.07 0.06 -0.04 2.03 2.01 1aepA1 PRO 129 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 1aepA1 PRO 129 HD2 -0.10 0.27 -0.37 -0.04 3.68 3.44 1aepA1 PRO 129 HD3 -0.03 0.18 0.02 -0.04 3.65 3.79 1aepA1 VAL 130 H -0.04 0.54 -0.38 -0.55 8.24 7.81 1aepA1 VAL 130 HA -0.05 0.23 0.98 -0.75 4.13 4.54 1aepA1 VAL 130 HB 0.04 -0.07 0.13 -0.04 2.12 2.18 1aepA1 VAL 130 HG13 -0.42 0.01 -0.21 -0.04 0.97 0.31 1aepA1 VAL 130 HG23 0.10 0.02 -0.08 -0.04 0.95 0.94 1aepA1 GLN 131 H 0.05 0.45 -0.12 -0.55 8.47 8.30 1aepA1 GLN 131 HA 0.12 0.01 0.41 -0.75 4.36 4.14 1aepA1 GLN 131 HB2 0.08 0.08 0.17 -0.04 2.15 2.44 1aepA1 GLN 131 HB3 0.05 0.07 0.15 -0.04 2.02 2.25 1aepA1 GLN 131 HG2 0.06 -0.09 0.04 -0.04 2.40 2.38 1aepA1 GLN 131 HG3 0.05 0.03 0.02 -0.04 2.39 2.46 1aepA1 GLN 131 HE21 0.02 0.03 -0.06 -0.04 6.97 6.93 1aepA1 GLN 131 HE22 0.03 -0.07 -0.02 -0.04 7.69 7.59 1aepA1 SER 132 H 0.05 0.22 -0.13 -0.55 8.46 8.06 1aepA1 SER 132 HA 0.05 0.06 0.38 -0.75 4.49 4.22 1aepA1 SER 132 HB2 0.05 0.04 0.09 -0.04 3.95 4.09 1aepA1 SER 132 HB3 0.05 0.04 -0.02 -0.04 3.93 3.95 1aepA1 ALA 133 H 0.08 0.16 -0.23 -0.55 8.40 7.86 1aepA1 ALA 133 HA 0.09 0.02 0.37 -0.75 4.34 4.08 1aepA1 ALA 133 HB3 0.11 0.07 0.08 -0.04 1.41 1.64 1aepA1 LEU 134 H 0.16 0.54 -0.06 -0.55 8.37 8.46 1aepA1 LEU 134 HA 0.37 0.03 0.40 -0.75 4.35 4.39 1aepA1 LEU 134 HB2 0.17 0.08 0.15 -0.04 1.64 2.00 1aepA1 LEU 134 HB3 0.27 -0.05 -0.05 -0.04 1.64 1.78 1aepA1 LEU 134 HG 0.23 0.09 -0.01 -0.04 1.64 1.92 1aepA1 LEU 134 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.95 1aepA1 LEU 134 HD23 0.17 -0.01 -0.01 -0.04 0.89 1.00 1aepA1 GLN 135 H 0.10 0.62 -0.19 -0.55 8.47 8.46 1aepA1 GLN 135 HA 0.01 -0.03 0.37 -0.75 4.36 3.95 1aepA1 GLN 135 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1aepA1 GLN 135 HB3 0.04 0.14 0.18 -0.04 2.02 2.33 1aepA1 GLN 135 HG2 0.00 0.01 -0.10 -0.04 2.40 2.27 1aepA1 GLN 135 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.19 1aepA1 GLN 135 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.87 1aepA1 GLN 135 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 1aepA1 GLU 136 H 0.06 0.71 0.04 -0.55 8.60 8.86 1aepA1 GLU 136 HA 0.00 0.01 0.55 -0.75 4.29 4.10 1aepA1 GLU 136 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1aepA1 GLU 136 HB3 0.04 0.08 0.12 -0.04 1.99 2.19 1aepA1 GLU 136 HG2 0.07 0.10 0.10 -0.04 2.34 2.57 1aepA1 GLU 136 HG3 0.05 -0.04 -0.10 -0.04 2.34 2.21 1aepA1 ALA 137 H 0.13 0.65 -0.16 -0.55 8.40 8.48 1aepA1 ALA 137 HA 0.11 -0.03 0.36 -0.75 4.34 4.02 1aepA1 ALA 137 HB3 0.41 0.04 0.09 -0.04 1.41 1.90 1aepA1 ALA 138 H -0.11 0.50 -0.26 -0.55 8.40 7.98 1aepA1 ALA 138 HA -1.14 0.03 0.47 -0.75 4.34 2.95 1aepA1 ALA 138 HB3 -0.72 0.01 0.06 -0.04 1.41 0.72 1aepA1 GLU 139 H -0.12 0.52 -0.18 -0.55 8.60 8.27 1aepA1 GLU 139 HA -0.12 0.01 0.47 -0.75 4.29 3.90 1aepA1 GLU 139 HB2 -0.05 0.18 0.27 -0.04 2.09 2.45 1aepA1 GLU 139 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.87 1aepA1 GLU 139 HG2 -0.05 -0.04 0.05 -0.04 2.34 2.26 1aepA1 GLU 139 HG3 -0.08 -0.03 0.03 -0.04 2.34 2.21 1aepA1 LYS 140 H -0.05 0.60 -0.03 -0.55 8.42 8.38 1aepA1 LYS 140 HA -0.03 0.01 0.41 -0.75 4.32 3.96 1aepA1 LYS 140 HB2 0.01 0.12 0.12 -0.04 1.87 2.08 1aepA1 LYS 140 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.67 1aepA1 LYS 140 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.40 1aepA1 LYS 140 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 1aepA1 LYS 140 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1aepA1 LYS 140 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 1aepA1 LYS 140 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1aepA1 LYS 140 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.90 1aepA1 THR 141 H -0.11 0.45 -0.34 -0.55 8.28 7.73 1aepA1 THR 141 HA -0.07 0.02 0.53 -0.75 4.39 4.11 1aepA1 THR 141 HB -0.31 0.11 0.13 -0.04 4.32 4.21 1aepA1 THR 141 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.21 1aepA1 LYS 142 H -0.14 0.46 -0.14 -0.55 8.42 8.06 1aepA1 LYS 142 HA -0.04 0.01 0.45 -0.75 4.32 3.99 1aepA1 LYS 142 HB2 -0.13 0.18 0.22 -0.04 1.87 2.10 1aepA1 LYS 142 HB3 -0.06 0.11 0.18 -0.04 1.79 1.97 1aepA1 LYS 142 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 1aepA1 LYS 142 HG3 -0.07 -0.01 -0.11 -0.04 1.46 1.23 1aepA1 LYS 142 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.58 1aepA1 LYS 142 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 1aepA1 LYS 142 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.80 1aepA1 LYS 142 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1aepA1 GLU 143 H -0.03 0.58 -0.12 -0.55 8.60 8.48 1aepA1 GLU 143 HA 0.00 -0.00 0.38 -0.75 4.29 3.91 1aepA1 GLU 143 HB2 -0.02 0.07 0.10 -0.04 2.09 2.21 1aepA1 GLU 143 HB3 -0.01 0.08 0.07 -0.04 1.99 2.09 1aepA1 GLU 143 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 1aepA1 GLU 143 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.20 1aepA1 ALA 144 H -0.00 0.48 -0.18 -0.55 8.40 8.15 1aepA1 ALA 144 HA 0.06 0.01 0.43 -0.75 4.34 4.09 1aepA1 ALA 144 HB3 -0.07 0.05 0.15 -0.04 1.41 1.50 1aepA1 ALA 145 H 0.16 0.55 -0.20 -0.55 8.40 8.36 1aepA1 ALA 145 HA 0.15 -0.01 0.42 -0.75 4.34 4.15 1aepA1 ALA 145 HB3 0.12 0.03 0.06 -0.04 1.41 1.57 1aepA1 ALA 146 H 0.04 0.51 -0.08 -0.55 8.40 8.32 1aepA1 ALA 146 HA -0.00 0.03 0.55 -0.75 4.34 4.17 1aepA1 ALA 146 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 1aepA1 ASN 147 H 0.04 0.79 -0.06 -0.55 8.53 8.75 1aepA1 ASN 147 HA 0.02 -0.02 0.37 -0.75 4.76 4.37 1aepA1 ASN 147 HB2 0.05 0.23 0.25 -0.04 2.88 3.38 1aepA1 ASN 147 HB3 0.04 -0.05 -0.05 -0.04 2.79 2.69 1aepA1 ASN 147 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 1aepA1 ASN 147 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 1aepA1 LEU 148 H 0.06 0.56 -0.13 -0.55 8.37 8.32 1aepA1 LEU 148 HA 0.01 -0.01 0.39 -0.75 4.35 3.99 1aepA1 LEU 148 HB2 0.05 0.12 0.13 -0.04 1.64 1.90 1aepA1 LEU 148 HB3 -0.04 0.10 0.10 -0.04 1.64 1.76 1aepA1 LEU 148 HG -0.06 -0.08 -0.01 -0.04 1.64 1.46 1aepA1 LEU 148 HD13 -0.16 0.00 -0.08 -0.04 0.93 0.64 1aepA1 LEU 148 HD23 -0.17 0.00 -0.13 -0.04 0.89 0.55 1aepA1 GLN 149 H -0.01 0.48 -0.24 -0.55 8.47 8.15 1aepA1 GLN 149 HA -0.03 0.00 0.40 -0.75 4.36 3.97 1aepA1 GLN 149 HB2 -0.04 0.00 0.17 -0.04 2.15 2.24 1aepA1 GLN 149 HB3 -0.02 0.19 0.23 -0.04 2.02 2.38 1aepA1 GLN 149 HG2 -0.02 0.00 -0.30 -0.04 2.40 2.05 1aepA1 GLN 149 HG3 -0.02 -0.04 -0.04 -0.04 2.39 2.25 1aepA1 GLN 149 HE21 -0.05 -0.03 -0.08 -0.04 6.97 6.77 1aepA1 GLN 149 HE22 -0.02 0.00 -0.11 -0.04 7.69 7.53 1aepA1 ASN 150 H -0.00 0.70 -0.08 -0.55 8.53 8.59 1aepA1 ASN 150 HA -0.00 -0.02 0.37 -0.75 4.76 4.35 1aepA1 ASN 150 HB2 0.00 0.19 0.18 -0.04 2.88 3.22 1aepA1 ASN 150 HB3 0.00 -0.07 0.01 -0.04 2.79 2.69 1aepA1 ASN 150 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1aepA1 ASN 150 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1aepA1 SER 151 H -0.00 0.51 -0.34 -0.55 8.46 8.07 1aepA1 SER 151 HA -0.00 -0.02 0.49 -0.75 4.49 4.21 1aepA1 SER 151 HB2 -0.00 0.10 0.16 -0.04 3.95 4.17 1aepA1 SER 151 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.85 1aepA1 ILE 152 H -0.02 0.59 0.07 -0.55 8.25 8.35 1aepA1 ILE 152 HA -0.02 -0.01 0.36 -0.75 4.18 3.75 1aepA1 ILE 152 HB -0.03 0.08 0.05 -0.04 1.89 1.95 1aepA1 ILE 152 HG12 -0.04 -0.03 -0.01 -0.04 1.49 1.37 1aepA1 ILE 152 HG13 -0.03 -0.08 -0.01 -0.04 1.21 1.05 1aepA1 ILE 152 HG23 -0.03 -0.04 -0.24 -0.04 0.93 0.58 1aepA1 ILE 152 HD13 -0.06 0.03 -0.12 -0.04 0.88 0.69 1aepA1 GLN 153 H -0.01 0.31 -0.77 -0.55 8.47 7.45 1aepA1 GLN 153 HA -0.00 0.09 0.50 -0.75 4.36 4.19 1aepA1 GLN 153 HB2 -0.01 0.26 0.12 -0.04 2.15 2.48 1aepA1 GLN 153 HB3 -0.00 0.00 -0.07 -0.04 2.02 1.90 1aepA1 GLN 153 HG2 0.00 -0.03 -0.03 -0.04 2.40 2.30 1aepA1 GLN 153 HG3 -0.00 -0.01 -0.08 -0.04 2.39 2.26 1aepA1 GLN 153 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 1aepA1 GLN 153 HE22 0.00 0.02 -0.11 -0.04 7.69 7.56 1aepA1 SER 154 H -0.00 0.60 0.15 -0.55 8.46 8.66 1aepA1 SER 154 HA -0.00 0.08 0.56 -0.75 4.49 4.38 1aepA1 SER 154 HB2 -0.00 0.17 0.17 -0.04 3.95 4.25 1aepA1 SER 154 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.86 1aepA1 ALA 155 H -0.00 0.53 -0.30 -0.55 8.40 8.08 1aepA1 ALA 155 HA -0.00 0.03 0.68 -0.75 4.34 4.29 1aepA1 ALA 155 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1aepA1 VAL 156 H -0.00 0.31 -0.60 -0.55 8.24 7.39 1aepA1 VAL 156 HA -0.00 0.17 0.78 -0.75 4.13 4.33 1aepA1 VAL 156 HB -0.00 0.10 0.11 -0.04 2.12 2.29 1aepA1 VAL 156 HG13 0.00 -0.02 0.12 -0.04 0.97 1.03 1aepA1 VAL 156 HG23 -0.01 -0.04 -0.24 -0.04 0.95 0.62 1aepA1 GLN 157 H -0.00 0.04 -0.21 -0.55 8.47 7.75 1aepA1 GLN 157 HA 0.00 0.17 0.76 -0.75 4.36 4.54 1aepA1 GLN 157 HB2 0.00 -0.05 0.15 -0.04 2.15 2.21 1aepA1 GLN 157 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1aepA1 GLN 157 HG2 0.00 0.16 0.19 -0.04 2.40 2.72 1aepA1 GLN 157 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 1aepA1 GLN 157 HE21 0.00 -0.07 -0.06 -0.04 6.97 6.80 1aepA1 GLN 157 HE22 0.00 0.05 -0.05 -0.04 7.69 7.66 1aepA1 LYS 158 H -0.00 -0.01 -0.22 -0.55 8.42 7.63 1aepA1 LYS 158 HA -0.00 0.07 0.10 -0.75 4.32 3.73 1aepA1 LYS 158 HB2 0.00 0.25 0.29 -0.04 1.87 2.36 1aepA1 LYS 158 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1aepA1 LYS 158 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1aepA1 LYS 158 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 1aepA1 LYS 158 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1aepA1 LYS 158 HD3 0.00 0.04 0.05 -0.04 1.68 1.73 1aepA1 LYS 158 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1aepA1 LYS 158 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96