============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 7 0.840 28.843 -20.641 44.516 -99.200 -91.000 TYR 22 0.840 36.925 -12.028 32.645 -99.200 -91.000 TYR 27 0.840 42.007 1.490 35.542 -99.200 -91.000 TYR 29 0.840 42.102 -5.670 26.473 -99.200 -91.000 PHE 34 1.000 39.735 7.102 26.019 -99.200 -91.000 TYR 35 0.840 50.311 4.665 23.333 -99.200 -91.000 PHE 36 1.000 47.883 1.752 19.932 -99.200 -91.000 HIS 48 0.900 36.305 3.363 16.912 -99.200 -91.000 PHE 49 1.000 41.647 -5.739 18.633 -99.200 -91.000 PHE 50 1.000 44.497 -2.942 21.901 -99.200 -91.000 PHE 77 1.000 32.201 -5.576 43.888 -99.200 -91.000 TRP 88 1.040 49.353 0.915 26.954 -99.200 -91.000 TRP6 88 1.020 49.574 -1.067 28.232 -99.200 -91.000 HIS 113 0.900 36.075 -27.150 33.641 -99.200 -91.000 HIS 123 0.900 24.754 -22.957 37.370 -99.200 -91.000 PHE 127 1.000 28.690 -18.221 34.494 -99.200 -91.000 HIS 131 0.900 26.860 -17.951 29.417 -99.200 -91.000 PHE 132 1.000 32.784 -15.851 31.669 -99.200 -91.000 HIS 146 0.900 43.587 -8.772 14.100 -99.200 -91.000 TYR 163 0.840 47.579 5.058 6.307 -99.200 -91.000 PHE 165 1.000 46.708 -5.295 11.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aewA1 SER 6 HA 0.00 0.00 0.24 -0.75 4.49 3.98 1aewA1 SER 6 HB2 -0.00 0.01 -0.09 -0.04 3.95 3.83 1aewA1 SER 6 HB3 0.00 -0.00 0.06 -0.04 3.93 3.95 1aewA1 GLN 7 H -0.01 0.20 0.13 -0.55 8.47 8.25 1aewA1 GLN 7 HA -0.01 0.05 0.46 -0.75 4.36 4.11 1aewA1 GLN 7 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.26 1aewA1 GLN 7 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 1aewA1 GLN 7 HG2 -0.01 -0.00 -0.03 -0.04 2.40 2.32 1aewA1 GLN 7 HG3 -0.01 0.01 0.10 -0.04 2.39 2.45 1aewA1 GLN 7 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.92 1aewA1 GLN 7 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1aewA1 ILE 8 H -0.02 0.06 -0.08 -0.55 8.25 7.66 1aewA1 ILE 8 HA -0.03 0.20 0.87 -0.75 4.18 4.46 1aewA1 ILE 8 HB -0.06 0.02 0.04 -0.04 1.89 1.85 1aewA1 ILE 8 HG12 -0.04 -0.08 0.00 -0.04 1.49 1.33 1aewA1 ILE 8 HG13 -0.07 0.10 -0.44 -0.04 1.21 0.75 1aewA1 ILE 8 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.77 1aewA1 ILE 8 HD13 -0.07 0.04 -0.08 -0.04 0.88 0.73 1aewA1 ARG 9 H -0.02 -0.04 -0.22 -0.55 8.46 7.63 1aewA1 ARG 9 HA -0.04 0.24 0.44 -0.75 4.34 4.23 1aewA1 ARG 9 HB2 0.01 0.05 0.16 -0.04 1.90 2.07 1aewA1 ARG 9 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 1aewA1 ARG 9 HG2 0.08 -0.17 -0.11 -0.04 1.67 1.43 1aewA1 ARG 9 HG3 0.10 0.17 0.03 -0.04 1.67 1.93 1aewA1 ARG 9 HD2 0.07 0.13 -0.01 -0.04 3.22 3.36 1aewA1 ARG 9 HD3 0.04 -0.07 -0.00 -0.04 3.22 3.15 1aewA1 GLN 10 H -0.01 0.26 0.18 -0.55 8.47 8.35 1aewA1 GLN 10 HA 0.01 0.03 0.70 -0.75 4.36 4.35 1aewA1 GLN 10 HB2 -0.02 0.18 -0.23 -0.04 2.15 2.04 1aewA1 GLN 10 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 1aewA1 GLN 10 HG2 -0.00 -0.04 -0.18 -0.04 2.40 2.13 1aewA1 GLN 10 HG3 -0.00 -0.04 0.05 -0.04 2.39 2.36 1aewA1 GLN 10 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1aewA1 GLN 10 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 1aewA1 ASN 11 H 0.02 0.16 0.11 -0.55 8.53 8.29 1aewA1 ASN 11 HA 0.03 0.02 0.34 -0.75 4.76 4.39 1aewA1 ASN 11 HB2 0.02 -0.03 -0.09 -0.04 2.88 2.74 1aewA1 ASN 11 HB3 0.04 0.15 0.23 -0.04 2.79 3.16 1aewA1 ASN 11 HD21 0.03 0.45 0.35 -0.04 7.03 7.82 1aewA1 ASN 11 HD22 0.04 -0.12 0.21 -0.04 7.74 7.83 1aewA1 TYR 12 H 0.11 0.11 -0.30 -0.55 8.29 7.67 1aewA1 TYR 12 HA -0.03 0.12 0.92 -0.75 4.56 4.82 1aewA1 TYR 12 HB2 -0.05 0.12 -0.11 -0.04 3.06 2.98 1aewA1 TYR 12 HB3 -0.04 0.01 0.06 -0.04 2.98 2.97 1aewA1 TYR 12 HD2 -0.04 0.04 -0.07 -0.04 7.15 7.04 1aewA1 TYR 12 HE2 -0.05 -0.05 -0.06 -0.04 6.85 6.64 1aewA1 SER 13 H -0.14 0.18 0.04 -0.55 8.46 7.99 1aewA1 SER 13 HA -0.09 0.16 0.45 -0.75 4.49 4.25 1aewA1 SER 13 HB2 -0.09 -0.06 0.15 -0.04 3.95 3.91 1aewA1 SER 13 HB3 -0.07 0.19 0.10 -0.04 3.93 4.11 1aewA1 THR 14 H -0.09 0.21 0.20 -0.55 8.28 8.05 1aewA1 THR 14 HA -0.13 0.16 0.49 -0.75 4.39 4.15 1aewA1 THR 14 HB -0.06 0.04 0.09 -0.04 4.32 4.35 1aewA1 THR 14 HG23 -0.04 0.03 0.08 -0.04 1.22 1.25 1aewA1 GLU 15 H -0.10 0.07 -0.14 -0.55 8.60 7.88 1aewA1 GLU 15 HA -0.07 0.13 0.41 -0.75 4.29 4.00 1aewA1 GLU 15 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.01 1aewA1 GLU 15 HB3 -0.05 0.06 -0.01 -0.04 1.99 1.94 1aewA1 GLU 15 HG2 -0.04 0.07 0.01 -0.04 2.34 2.35 1aewA1 GLU 15 HG3 -0.04 0.02 0.00 -0.04 2.34 2.28 1aewA1 VAL 16 H -0.19 0.09 -0.26 -0.55 8.24 7.33 1aewA1 VAL 16 HA -0.10 0.08 0.43 -0.75 4.13 3.78 1aewA1 VAL 16 HB -0.39 0.06 0.07 -0.04 2.12 1.82 1aewA1 VAL 16 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.68 1aewA1 VAL 16 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.81 1aewA1 GLU 17 H -0.40 0.47 -0.20 -0.55 8.60 7.92 1aewA1 GLU 17 HA -0.12 0.02 0.34 -0.75 4.29 3.77 1aewA1 GLU 17 HB2 -0.32 0.09 0.06 -0.04 2.09 1.88 1aewA1 GLU 17 HB3 -0.16 0.07 0.16 -0.04 1.99 2.03 1aewA1 GLU 17 HG2 -0.04 0.04 -0.19 -0.04 2.34 2.12 1aewA1 GLU 17 HG3 0.06 -0.07 0.04 -0.04 2.34 2.33 1aewA1 ALA 18 H -0.10 0.48 -0.24 -0.55 8.40 7.99 1aewA1 ALA 18 HA -0.05 0.05 0.45 -0.75 4.34 4.04 1aewA1 ALA 18 HB3 -0.05 0.02 0.09 -0.04 1.41 1.44 1aewA1 ALA 19 H -0.06 0.50 -0.12 -0.55 8.40 8.17 1aewA1 ALA 19 HA -0.02 0.01 0.48 -0.75 4.34 4.05 1aewA1 ALA 19 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1aewA1 VAL 20 H -0.04 0.68 -0.22 -0.55 8.24 8.11 1aewA1 VAL 20 HA -0.02 -0.02 0.42 -0.75 4.13 3.76 1aewA1 VAL 20 HB 0.01 0.19 0.15 -0.04 2.12 2.42 1aewA1 VAL 20 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 1aewA1 VAL 20 HG23 0.04 0.05 -0.02 -0.04 0.95 0.98 1aewA1 ASN 21 H -0.04 0.48 -0.13 -0.55 8.53 8.29 1aewA1 ASN 21 HA -0.08 -0.02 0.42 -0.75 4.76 4.32 1aewA1 ASN 21 HB2 -0.06 0.14 0.24 -0.04 2.88 3.17 1aewA1 ASN 21 HB3 -0.08 0.04 0.10 -0.04 2.79 2.81 1aewA1 ASN 21 HD21 -0.08 0.37 0.15 -0.04 7.03 7.44 1aewA1 ASN 21 HD22 -0.07 -0.04 0.06 -0.04 7.74 7.66 1aewA1 ARG 22 H -0.02 0.45 -0.22 -0.55 8.46 8.11 1aewA1 ARG 22 HA 0.01 0.03 0.50 -0.75 4.34 4.12 1aewA1 ARG 22 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 1aewA1 ARG 22 HB3 0.01 0.10 0.12 -0.04 1.80 1.99 1aewA1 ARG 22 HG2 0.03 -0.08 0.04 -0.04 1.67 1.62 1aewA1 ARG 22 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 1aewA1 ARG 22 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1aewA1 ARG 22 HD3 0.02 -0.00 -0.08 -0.04 3.22 3.13 1aewA1 LEU 23 H 0.01 0.61 -0.07 -0.55 8.37 8.37 1aewA1 LEU 23 HA 0.09 -0.02 0.48 -0.75 4.35 4.15 1aewA1 LEU 23 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 1aewA1 LEU 23 HB3 -0.02 0.11 0.11 -0.04 1.64 1.81 1aewA1 LEU 23 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 1aewA1 LEU 23 HD13 0.16 -0.01 0.00 -0.04 0.93 1.03 1aewA1 LEU 23 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.69 1aewA1 VAL 24 H 0.02 0.56 -0.20 -0.55 8.24 8.07 1aewA1 VAL 24 HA 0.08 -0.00 0.47 -0.75 4.13 3.93 1aewA1 VAL 24 HB -0.01 0.21 0.18 -0.04 2.12 2.46 1aewA1 VAL 24 HG13 0.12 -0.03 -0.11 -0.04 0.97 0.92 1aewA1 VAL 24 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.94 1aewA1 ASN 25 H 0.06 0.45 -0.17 -0.55 8.53 8.32 1aewA1 ASN 25 HA 0.11 -0.00 0.44 -0.75 4.76 4.56 1aewA1 ASN 25 HB2 0.06 0.04 0.19 -0.04 2.88 3.12 1aewA1 ASN 25 HB3 0.06 0.16 0.21 -0.04 2.79 3.18 1aewA1 ASN 25 HD21 0.07 0.30 -0.11 -0.04 7.03 7.25 1aewA1 ASN 25 HD22 0.09 -0.09 0.01 -0.04 7.74 7.72 1aewA1 LEU 26 H 0.10 0.50 -0.13 -0.55 8.37 8.29 1aewA1 LEU 26 HA 0.05 0.01 0.42 -0.75 4.35 4.08 1aewA1 LEU 26 HB2 0.13 0.12 0.19 -0.04 1.64 2.04 1aewA1 LEU 26 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 1aewA1 LEU 26 HG 0.05 0.17 0.06 -0.04 1.64 1.88 1aewA1 LEU 26 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.90 1aewA1 LEU 26 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 1aewA1 TYR 27 H 0.31 0.59 -0.13 -0.55 8.29 8.51 1aewA1 TYR 27 HA 0.08 0.00 0.56 -0.75 4.56 4.45 1aewA1 TYR 27 HB2 0.08 0.14 0.20 -0.04 3.06 3.45 1aewA1 TYR 27 HB3 0.11 0.05 0.02 -0.04 2.98 3.12 1aewA1 TYR 27 HD2 0.10 0.18 0.11 -0.04 7.15 7.49 1aewA1 TYR 27 HE2 0.12 -0.00 -0.00 -0.04 6.85 6.92 1aewA1 LEU 28 H 0.18 0.60 -0.07 -0.55 8.37 8.53 1aewA1 LEU 28 HA 0.13 0.02 0.50 -0.75 4.35 4.25 1aewA1 LEU 28 HB2 0.11 0.12 0.16 -0.04 1.64 1.99 1aewA1 LEU 28 HB3 0.07 -0.05 0.04 -0.04 1.64 1.66 1aewA1 LEU 28 HG 0.16 0.12 0.09 -0.04 1.64 1.96 1aewA1 LEU 28 HD13 0.15 -0.01 -0.04 -0.04 0.93 0.99 1aewA1 LEU 28 HD23 0.10 -0.02 0.02 -0.04 0.89 0.95 1aewA1 ARG 29 H 0.09 0.53 -0.21 -0.55 8.46 8.32 1aewA1 ARG 29 HA 0.16 0.06 0.45 -0.75 4.34 4.24 1aewA1 ARG 29 HB2 0.07 0.23 0.19 -0.04 1.90 2.36 1aewA1 ARG 29 HB3 0.04 0.02 0.04 -0.04 1.80 1.85 1aewA1 ARG 29 HG2 0.14 0.10 0.06 -0.04 1.67 1.92 1aewA1 ARG 29 HG3 0.09 -0.13 0.07 -0.04 1.67 1.67 1aewA1 ARG 29 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.17 1aewA1 ARG 29 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1aewA1 ALA 30 H 0.01 0.48 -0.19 -0.55 8.40 8.16 1aewA1 ALA 30 HA -0.17 -0.00 0.47 -0.75 4.34 3.88 1aewA1 ALA 30 HB3 -0.13 0.03 0.13 -0.04 1.41 1.40 1aewA1 SER 31 H 0.09 0.57 -0.19 -0.55 8.46 8.38 1aewA1 SER 31 HA 0.20 -0.02 0.46 -0.75 4.49 4.39 1aewA1 SER 31 HB2 0.15 -0.01 0.05 -0.04 3.95 4.10 1aewA1 SER 31 HB3 0.13 0.16 0.17 -0.04 3.93 4.34 1aewA1 TYR 32 H 0.20 0.53 -0.24 -0.55 8.29 8.23 1aewA1 TYR 32 HA 0.06 -0.00 0.46 -0.75 4.56 4.32 1aewA1 TYR 32 HB2 0.04 0.13 0.15 -0.04 3.06 3.33 1aewA1 TYR 32 HB3 0.03 0.15 0.10 -0.04 2.98 3.22 1aewA1 TYR 32 HD2 0.05 0.06 -0.00 -0.04 7.15 7.22 1aewA1 TYR 32 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.79 1aewA1 THR 33 H 0.02 0.56 -0.18 -0.55 8.28 8.14 1aewA1 THR 33 HA -0.09 -0.00 0.51 -0.75 4.39 4.05 1aewA1 THR 33 HB -0.34 0.14 0.23 -0.04 4.32 4.31 1aewA1 THR 33 HG23 -0.37 -0.04 -0.08 -0.04 1.22 0.69 1aewA1 TYR 34 H -0.10 0.64 -0.11 -0.55 8.29 8.17 1aewA1 TYR 34 HA -0.27 -0.03 0.44 -0.75 4.56 3.94 1aewA1 TYR 34 HB2 0.00 0.11 0.11 -0.04 3.06 3.24 1aewA1 TYR 34 HB3 0.01 0.14 0.06 -0.04 2.98 3.15 1aewA1 TYR 34 HD2 -0.13 -0.01 -0.11 -0.04 7.15 6.85 1aewA1 TYR 34 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 1aewA1 LEU 35 H 0.15 0.45 -0.30 -0.55 8.37 8.12 1aewA1 LEU 35 HA 0.20 0.00 0.48 -0.75 4.35 4.28 1aewA1 LEU 35 HB2 0.22 0.07 0.16 -0.04 1.64 2.05 1aewA1 LEU 35 HB3 0.25 0.19 0.20 -0.04 1.64 2.24 1aewA1 LEU 35 HG 0.35 -0.05 -0.11 -0.04 1.64 1.79 1aewA1 LEU 35 HD13 0.31 -0.01 0.04 -0.04 0.93 1.23 1aewA1 LEU 35 HD23 0.25 0.00 -0.00 -0.04 0.89 1.09 1aewA1 SER 36 H 0.05 0.49 -0.15 -0.55 8.46 8.30 1aewA1 SER 36 HA 0.21 0.01 0.42 -0.75 4.49 4.38 1aewA1 SER 36 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 1aewA1 SER 36 HB3 0.12 0.14 0.20 -0.04 3.93 4.35 1aewA1 LEU 37 H -0.27 0.53 -0.12 -0.55 8.37 7.96 1aewA1 LEU 37 HA -0.66 -0.02 0.35 -0.75 4.35 3.27 1aewA1 LEU 37 HB2 -0.57 0.09 0.16 -0.04 1.64 1.28 1aewA1 LEU 37 HB3 -0.93 -0.04 -0.07 -0.04 1.64 0.55 1aewA1 LEU 37 HG -2.45 0.02 -0.02 -0.04 1.64 -0.85 1aewA1 LEU 37 HD13 -1.02 -0.00 -0.09 -0.04 0.93 -0.22 1aewA1 LEU 37 HD23 -0.89 -0.02 -0.02 -0.04 0.89 -0.08 1aewA1 GLY 38 H 0.08 0.60 -0.26 -0.55 8.43 8.30 1aewA1 GLY 38 HA2 0.27 -0.01 0.43 -0.51 4.01 4.19 1aewA1 GLY 38 HA3 0.04 0.11 0.30 -0.51 4.01 3.94 1aewA1 PHE 39 H 0.26 0.57 -0.10 -0.55 8.34 8.53 1aewA1 PHE 39 HA 0.12 0.02 0.49 -0.75 4.62 4.49 1aewA1 PHE 39 HB2 0.11 0.16 0.14 -0.04 3.15 3.52 1aewA1 PHE 39 HB3 0.10 -0.05 0.05 -0.04 3.06 3.12 1aewA1 PHE 39 HD2 0.08 0.11 0.05 -0.04 7.28 7.48 1aewA1 PHE 39 HE2 0.05 -0.01 -0.00 -0.04 7.38 7.38 1aewA1 PHE 39 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1aewA1 TYR 40 H 0.35 0.45 -0.39 -0.55 8.29 8.15 1aewA1 TYR 40 HA 0.11 0.03 0.48 -0.75 4.56 4.43 1aewA1 TYR 40 HB2 0.28 0.10 0.10 -0.04 3.06 3.50 1aewA1 TYR 40 HB3 0.11 0.19 0.16 -0.04 2.98 3.40 1aewA1 TYR 40 HD2 -0.53 0.12 -0.02 -0.04 7.15 6.67 1aewA1 TYR 40 HE2 -0.35 0.12 -0.05 -0.04 6.85 6.54 1aewA1 PHE 41 H 0.36 0.48 -0.16 -0.55 8.34 8.47 1aewA1 PHE 41 HA -0.07 0.04 0.46 -0.75 4.62 4.29 1aewA1 PHE 41 HB2 0.17 0.17 0.04 -0.04 3.15 3.49 1aewA1 PHE 41 HB3 0.10 -0.06 0.10 -0.04 3.06 3.16 1aewA1 PHE 41 HD2 0.22 0.18 -0.01 -0.04 7.28 7.63 1aewA1 PHE 41 HE2 0.21 -0.05 -0.10 -0.04 7.38 7.40 1aewA1 PHE 41 HZ 0.30 0.02 -0.37 -0.04 7.32 7.23 1aewA1 ASP 42 H 0.12 0.29 -0.68 -0.55 8.40 7.58 1aewA1 ASP 42 HA 0.09 0.03 0.62 -0.75 4.63 4.62 1aewA1 ASP 42 HB2 -0.00 0.00 0.03 -0.04 2.71 2.70 1aewA1 ASP 42 HB3 0.14 0.17 0.10 -0.04 2.70 3.07 1aewA1 ARG 43 H -0.04 0.36 -0.30 -0.55 8.46 7.92 1aewA1 ARG 43 HA 0.02 0.06 0.49 -0.75 4.34 4.16 1aewA1 ARG 43 HB2 -0.23 0.22 0.20 -0.04 1.90 2.04 1aewA1 ARG 43 HB3 -0.08 -0.20 0.04 -0.04 1.80 1.53 1aewA1 ARG 43 HG2 0.01 -0.05 0.10 -0.04 1.67 1.69 1aewA1 ARG 43 HG3 0.02 0.17 0.15 -0.04 1.67 1.98 1aewA1 ARG 43 HD2 0.06 0.00 0.06 -0.04 3.22 3.31 1aewA1 ARG 43 HD3 -0.12 0.04 0.16 -0.04 3.22 3.26 1aewA1 ASP 44 H 0.01 0.16 0.20 -0.55 8.40 8.22 1aewA1 ASP 44 HA 0.02 0.14 0.41 -0.75 4.63 4.44 1aewA1 ASP 44 HB2 0.02 0.04 0.12 -0.04 2.71 2.84 1aewA1 ASP 44 HB3 0.02 0.03 0.16 -0.04 2.70 2.87 1aewA1 ASP 45 H -0.03 0.03 -0.28 -0.55 8.40 7.58 1aewA1 ASP 45 HA -0.01 0.24 0.75 -0.75 4.63 4.86 1aewA1 ASP 45 HB2 -0.01 0.02 0.15 -0.04 2.71 2.83 1aewA1 ASP 45 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 1aewA1 VAL 46 H -0.05 0.36 -0.51 -0.55 8.24 7.49 1aewA1 VAL 46 HA -0.04 0.13 0.79 -0.75 4.13 4.25 1aewA1 VAL 46 HB -0.24 0.03 0.14 -0.04 2.12 2.01 1aewA1 VAL 46 HG13 -0.21 -0.03 -0.08 -0.04 0.97 0.61 1aewA1 VAL 46 HG23 -0.61 -0.03 -0.13 -0.04 0.95 0.15 1aewA1 ALA 47 H -0.00 0.54 0.04 -0.55 8.40 8.43 1aewA1 ALA 47 HA 0.07 0.07 0.29 -0.75 4.34 4.02 1aewA1 ALA 47 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1aewA1 LEU 48 H 0.18 0.53 0.00 -0.55 8.37 8.54 1aewA1 LEU 48 HA 0.08 0.19 0.93 -0.75 4.35 4.79 1aewA1 LEU 48 HB2 0.30 -0.02 0.15 -0.04 1.64 2.03 1aewA1 LEU 48 HB3 0.05 -0.14 0.15 -0.04 1.64 1.66 1aewA1 LEU 48 HG 0.17 0.29 -0.42 -0.04 1.64 1.64 1aewA1 LEU 48 HD13 0.27 -0.03 -0.01 -0.04 0.93 1.12 1aewA1 LEU 48 HD23 0.11 0.01 0.04 -0.04 0.89 1.01 1aewA1 GLU 49 H 0.04 0.29 -0.00 -0.55 8.60 8.38 1aewA1 GLU 49 HA 0.10 0.08 0.36 -0.75 4.29 4.07 1aewA1 GLU 49 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 1aewA1 GLU 49 HB3 -0.04 0.05 -0.04 -0.04 1.99 1.92 1aewA1 GLU 49 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 1aewA1 GLU 49 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1aewA1 GLY 50 H -0.07 0.13 -0.16 -0.55 8.43 7.78 1aewA1 GLY 50 HA2 -0.13 0.15 0.43 -0.51 4.01 3.95 1aewA1 GLY 50 HA3 -0.16 0.12 0.33 -0.51 4.01 3.79 1aewA1 VAL 51 H -0.09 0.22 -0.23 -0.55 8.24 7.59 1aewA1 VAL 51 HA -0.29 0.07 0.51 -0.75 4.13 3.66 1aewA1 VAL 51 HB -0.40 0.13 0.12 -0.04 2.12 1.93 1aewA1 VAL 51 HG13 -0.88 -0.01 -0.05 -0.04 0.97 -0.01 1aewA1 VAL 51 HG23 -0.24 -0.02 0.03 -0.04 0.95 0.68 1aewA1 CYS 52 H 0.07 0.46 -0.04 -0.55 8.50 8.44 1aewA1 CYS 52 HA 0.20 0.06 0.45 -0.75 4.58 4.54 1aewA1 CYS 52 HB2 0.15 -0.02 -0.16 -0.04 2.97 2.90 1aewA1 CYS 52 HB3 0.13 0.08 0.13 -0.04 2.97 3.28 1aewA1 HIS 53 H 0.20 0.60 -0.15 -0.55 8.41 8.52 1aewA1 HIS 53 HA -0.05 0.00 0.40 -0.75 4.63 4.24 1aewA1 HIS 53 HB2 -0.05 0.12 0.14 -0.04 3.26 3.43 1aewA1 HIS 53 HB3 -0.04 -0.01 -0.01 -0.04 3.20 3.09 1aewA1 HIS 53 HD2 -0.03 0.09 0.05 -0.04 6.97 7.03 1aewA1 HIS 53 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1aewA1 PHE 54 H 0.07 0.41 -0.21 -0.55 8.34 8.05 1aewA1 PHE 54 HA -0.16 0.03 0.42 -0.75 4.62 4.16 1aewA1 PHE 54 HB2 -0.28 0.10 0.17 -0.04 3.15 3.09 1aewA1 PHE 54 HB3 -0.55 0.08 0.20 -0.04 3.06 2.75 1aewA1 PHE 54 HD2 -0.94 0.03 -0.06 -0.04 7.28 6.27 1aewA1 PHE 54 HE2 -0.13 -0.01 -0.05 -0.04 7.38 7.16 1aewA1 PHE 54 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1aewA1 PHE 55 H -0.01 0.57 -0.12 -0.55 8.34 8.23 1aewA1 PHE 55 HA -0.35 0.01 0.53 -0.75 4.62 4.06 1aewA1 PHE 55 HB2 0.04 0.12 0.07 -0.04 3.15 3.34 1aewA1 PHE 55 HB3 0.04 0.04 0.07 -0.04 3.06 3.17 1aewA1 PHE 55 HD2 -0.08 0.03 -0.08 -0.04 7.28 7.11 1aewA1 PHE 55 HE2 0.06 -0.03 -0.07 -0.04 7.38 7.29 1aewA1 PHE 55 HZ 0.11 -0.03 -0.26 -0.04 7.32 7.09 1aewA1 ARG 56 H -0.00 0.54 -0.11 -0.55 8.46 8.34 1aewA1 ARG 56 HA 0.00 0.04 0.45 -0.75 4.34 4.08 1aewA1 ARG 56 HB2 -0.16 0.09 0.16 -0.04 1.90 1.95 1aewA1 ARG 56 HB3 -0.12 -0.05 0.07 -0.04 1.80 1.66 1aewA1 ARG 56 HG2 -0.14 -0.03 0.05 -0.04 1.67 1.51 1aewA1 ARG 56 HG3 -0.15 0.13 0.08 -0.04 1.67 1.69 1aewA1 ARG 56 HD2 -0.84 -0.03 -0.11 -0.04 3.22 2.20 1aewA1 ARG 56 HD3 -0.38 0.01 -0.09 -0.04 3.22 2.72 1aewA1 GLU 57 H -0.12 0.57 -0.25 -0.55 8.60 8.25 1aewA1 GLU 57 HA -0.08 0.02 0.44 -0.75 4.29 3.92 1aewA1 GLU 57 HB2 -0.09 0.13 0.14 -0.04 2.09 2.23 1aewA1 GLU 57 HB3 -0.21 0.11 0.12 -0.04 1.99 1.97 1aewA1 GLU 57 HG2 -0.08 0.01 0.01 -0.04 2.34 2.25 1aewA1 GLU 57 HG3 -0.10 -0.07 -0.01 -0.04 2.34 2.12 1aewA1 LEU 58 H -0.31 0.37 -0.22 -0.55 8.37 7.66 1aewA1 LEU 58 HA -0.25 0.01 0.48 -0.75 4.35 3.84 1aewA1 LEU 58 HB2 -0.80 0.13 0.19 -0.04 1.64 1.12 1aewA1 LEU 58 HB3 -1.03 -0.06 0.03 -0.04 1.64 0.54 1aewA1 LEU 58 HG -0.80 0.17 0.08 -0.04 1.64 1.05 1aewA1 LEU 58 HD13 -0.74 -0.02 -0.02 -0.04 0.93 0.11 1aewA1 LEU 58 HD23 -0.33 -0.02 0.01 -0.04 0.89 0.51 1aewA1 ALA 59 H -0.05 0.48 -0.22 -0.55 8.40 8.07 1aewA1 ALA 59 HA 0.21 -0.01 0.47 -0.75 4.34 4.25 1aewA1 ALA 59 HB3 0.13 0.05 0.04 -0.04 1.41 1.58 1aewA1 GLU 60 H -0.00 0.40 -0.26 -0.55 8.60 8.20 1aewA1 GLU 60 HA 0.04 0.01 0.45 -0.75 4.29 4.05 1aewA1 GLU 60 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 1aewA1 GLU 60 HB3 -0.02 0.18 0.20 -0.04 1.99 2.31 1aewA1 GLU 60 HG2 0.00 -0.01 -0.26 -0.04 2.34 2.04 1aewA1 GLU 60 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1aewA1 GLU 61 H -0.02 0.47 -0.10 -0.55 8.60 8.40 1aewA1 GLU 61 HA 0.02 0.02 0.43 -0.75 4.29 4.00 1aewA1 GLU 61 HB2 -0.05 0.07 0.21 -0.04 2.09 2.28 1aewA1 GLU 61 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 1aewA1 GLU 61 HG2 -0.06 0.13 0.07 -0.04 2.34 2.43 1aewA1 GLU 61 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.23 1aewA1 LYS 62 H 0.10 0.66 -0.11 -0.55 8.42 8.51 1aewA1 LYS 62 HA 0.33 0.00 0.50 -0.75 4.32 4.40 1aewA1 LYS 62 HB2 0.19 0.08 0.13 -0.04 1.87 2.23 1aewA1 LYS 62 HB3 0.16 0.04 0.11 -0.04 1.79 2.06 1aewA1 LYS 62 HG2 0.18 0.26 0.05 -0.04 1.46 1.90 1aewA1 LYS 62 HG3 0.24 -0.07 -0.10 -0.04 1.46 1.50 1aewA1 LYS 62 HD2 -0.11 -0.03 0.03 -0.04 1.69 1.55 1aewA1 LYS 62 HD3 0.18 -0.03 -0.08 -0.04 1.68 1.71 1aewA1 LYS 62 HE2 0.09 0.02 -0.02 -0.04 2.99 3.05 1aewA1 LYS 62 HE3 0.16 -0.02 -0.03 -0.04 2.99 3.06 1aewA1 ARG 63 H 0.12 0.52 -0.16 -0.55 8.46 8.39 1aewA1 ARG 63 HA 0.14 -0.00 0.44 -0.75 4.34 4.16 1aewA1 ARG 63 HB2 0.09 0.11 0.16 -0.04 1.90 2.22 1aewA1 ARG 63 HB3 0.07 0.10 0.15 -0.04 1.80 2.08 1aewA1 ARG 63 HG2 0.07 -0.07 -0.02 -0.04 1.67 1.61 1aewA1 ARG 63 HG3 0.07 -0.02 0.05 -0.04 1.67 1.72 1aewA1 ARG 63 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.17 1aewA1 ARG 63 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 1aewA1 GLU 64 H 0.08 0.60 -0.14 -0.55 8.60 8.60 1aewA1 GLU 64 HA 0.05 -0.01 0.46 -0.75 4.29 4.04 1aewA1 GLU 64 HB2 0.03 0.13 0.18 -0.04 2.09 2.39 1aewA1 GLU 64 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 1aewA1 GLU 64 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1aewA1 GLU 64 HG3 0.03 0.28 0.10 -0.04 2.34 2.71 1aewA1 GLY 65 H 0.15 0.45 -0.26 -0.55 8.43 8.22 1aewA1 GLY 65 HA2 0.03 0.02 0.42 -0.51 4.01 3.97 1aewA1 GLY 65 HA3 0.15 0.07 0.33 -0.51 4.01 4.04 1aewA1 ALA 66 H 0.17 0.52 -0.14 -0.55 8.40 8.41 1aewA1 ALA 66 HA 0.03 -0.01 0.46 -0.75 4.34 4.06 1aewA1 ALA 66 HB3 0.17 0.03 0.12 -0.04 1.41 1.68 1aewA1 GLU 67 H 0.08 0.52 -0.16 -0.55 8.60 8.49 1aewA1 GLU 67 HA 0.08 -0.00 0.44 -0.75 4.29 4.05 1aewA1 GLU 67 HB2 0.05 0.13 0.15 -0.04 2.09 2.37 1aewA1 GLU 67 HB3 0.05 -0.05 0.04 -0.04 1.99 1.99 1aewA1 GLU 67 HG2 0.06 -0.06 0.01 -0.04 2.34 2.32 1aewA1 GLU 67 HG3 0.07 0.21 0.07 -0.04 2.34 2.65 1aewA1 ARG 68 H 0.08 0.52 -0.20 -0.55 8.46 8.31 1aewA1 ARG 68 HA 0.08 0.01 0.47 -0.75 4.34 4.14 1aewA1 ARG 68 HB2 0.00 0.08 0.14 -0.04 1.90 2.08 1aewA1 ARG 68 HB3 0.19 0.13 0.17 -0.04 1.80 2.25 1aewA1 ARG 68 HG2 0.36 -0.04 -0.12 -0.04 1.67 1.82 1aewA1 ARG 68 HG3 0.02 -0.04 0.05 -0.04 1.67 1.65 1aewA1 ARG 68 HD2 -0.49 0.03 -0.00 -0.04 3.22 2.72 1aewA1 ARG 68 HD3 -0.67 -0.03 -0.01 -0.04 3.22 2.47 1aewA1 LEU 69 H 0.15 0.52 -0.15 -0.55 8.37 8.35 1aewA1 LEU 69 HA 0.15 0.00 0.43 -0.75 4.35 4.18 1aewA1 LEU 69 HB2 0.01 0.16 0.16 -0.04 1.64 1.94 1aewA1 LEU 69 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 1aewA1 LEU 69 HG 0.03 0.08 0.02 -0.04 1.64 1.74 1aewA1 LEU 69 HD13 -0.37 -0.02 -0.15 -0.04 0.93 0.35 1aewA1 LEU 69 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.71 1aewA1 LEU 70 H 0.06 0.52 -0.18 -0.55 8.37 8.22 1aewA1 LEU 70 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 1aewA1 LEU 70 HB2 0.07 0.13 0.16 -0.04 1.64 1.96 1aewA1 LEU 70 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.62 1aewA1 LEU 70 HG 0.08 0.11 0.04 -0.04 1.64 1.82 1aewA1 LEU 70 HD13 0.27 -0.01 -0.07 -0.04 0.93 1.07 1aewA1 LEU 70 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.76 1aewA1 LYS 71 H 0.03 0.52 -0.20 -0.55 8.42 8.23 1aewA1 LYS 71 HA -0.01 0.02 0.46 -0.75 4.32 4.04 1aewA1 LYS 71 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1aewA1 LYS 71 HB3 0.03 0.13 0.17 -0.04 1.79 2.08 1aewA1 LYS 71 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 1aewA1 LYS 71 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1aewA1 LYS 71 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1aewA1 LYS 71 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1aewA1 LYS 71 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1aewA1 LYS 71 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1aewA1 MET 72 H -0.06 0.50 -0.20 -0.55 8.47 8.17 1aewA1 MET 72 HA -0.19 0.02 0.41 -0.75 4.52 4.01 1aewA1 MET 72 HB2 -0.59 0.08 0.11 -0.04 2.15 1.71 1aewA1 MET 72 HB3 -0.38 0.10 0.13 -0.04 2.03 1.83 1aewA1 MET 72 HG2 -0.38 -0.03 -0.00 -0.04 2.63 2.17 1aewA1 MET 72 HG3 -1.57 -0.02 -0.03 -0.04 2.56 0.89 1aewA1 MET 72 HE3 -0.33 -0.00 -0.05 -0.04 2.10 1.68 1aewA1 GLN 73 H -0.10 0.63 -0.15 -0.55 8.47 8.30 1aewA1 GLN 73 HA -0.09 -0.05 0.32 -0.75 4.36 3.78 1aewA1 GLN 73 HB2 -0.04 0.06 0.05 -0.04 2.15 2.18 1aewA1 GLN 73 HB3 -0.05 0.17 0.08 -0.04 2.02 2.19 1aewA1 GLN 73 HG2 -0.05 -0.05 -0.32 -0.04 2.40 1.94 1aewA1 GLN 73 HG3 -0.01 0.03 -0.57 -0.04 2.39 1.80 1aewA1 GLN 73 HE21 -0.00 0.25 0.06 -0.04 6.97 7.24 1aewA1 GLN 73 HE22 -0.05 -0.04 -0.15 -0.04 7.69 7.40 1aewA1 ASN 74 H -0.07 0.45 -0.27 -0.55 8.53 8.09 1aewA1 ASN 74 HA -0.06 0.14 0.46 -0.75 4.76 4.54 1aewA1 ASN 74 HB2 -0.04 0.13 0.16 -0.04 2.88 3.09 1aewA1 ASN 74 HB3 -0.04 -0.03 -0.01 -0.04 2.79 2.67 1aewA1 ASN 74 HD21 0.02 -0.05 0.01 -0.04 7.03 6.96 1aewA1 ASN 74 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1aewA1 GLN 75 H -0.12 0.46 -0.15 -0.55 8.47 8.12 1aewA1 GLN 75 HA -0.10 0.02 0.45 -0.75 4.36 3.98 1aewA1 GLN 75 HB2 -0.15 0.07 0.20 -0.04 2.15 2.22 1aewA1 GLN 75 HB3 -0.14 -0.06 0.02 -0.04 2.02 1.81 1aewA1 GLN 75 HG2 -0.06 -0.04 0.04 -0.04 2.40 2.30 1aewA1 GLN 75 HG3 -0.06 0.17 0.04 -0.04 2.39 2.50 1aewA1 GLN 75 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1aewA1 GLN 75 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1aewA1 ARG 76 H -0.30 0.44 -0.28 -0.55 8.46 7.77 1aewA1 ARG 76 HA -0.35 0.14 0.60 -0.75 4.34 3.97 1aewA1 ARG 76 HB2 -1.01 0.04 0.05 -0.04 1.90 0.94 1aewA1 ARG 76 HB3 -1.37 -0.08 0.06 -0.04 1.80 0.36 1aewA1 ARG 76 HG2 -0.42 0.09 -0.06 -0.04 1.67 1.23 1aewA1 ARG 76 HG3 -0.60 -0.11 -0.06 -0.04 1.67 0.85 1aewA1 ARG 76 HD2 -0.43 0.12 -0.09 -0.04 3.22 2.78 1aewA1 ARG 76 HD3 -0.54 -0.09 -0.07 -0.04 3.22 2.48 1aewA1 GLY 77 H -0.17 0.31 -0.39 -0.55 8.43 7.64 1aewA1 GLY 77 HA2 -0.06 0.05 0.29 -0.51 4.01 3.78 1aewA1 GLY 77 HA3 -0.06 0.01 0.61 -0.51 4.01 4.05 1aewA1 GLY 78 H -0.10 0.40 0.01 -0.55 8.43 8.19 1aewA1 GLY 78 HA2 0.12 0.09 0.57 -0.51 4.01 4.28 1aewA1 GLY 78 HA3 0.21 -0.06 0.24 -0.51 4.01 3.90 1aewA1 ARG 79 H 0.02 0.14 0.08 -0.55 8.46 8.15 1aewA1 ARG 79 HA -0.02 0.18 0.91 -0.75 4.34 4.66 1aewA1 ARG 79 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.86 1aewA1 ARG 79 HB3 -0.02 0.06 -0.05 -0.04 1.80 1.75 1aewA1 ARG 79 HG2 0.00 0.03 -0.27 -0.04 1.67 1.39 1aewA1 ARG 79 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.55 1aewA1 ARG 79 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1aewA1 ARG 79 HD3 -0.01 0.14 0.01 -0.04 3.22 3.33 1aewA1 ALA 80 H -0.05 0.16 0.06 -0.55 8.40 8.02 1aewA1 ALA 80 HA -0.19 0.04 0.48 -0.75 4.34 3.92 1aewA1 ALA 80 HB3 -0.26 0.01 0.03 -0.04 1.41 1.15 1aewA1 LEU 81 H -0.30 0.22 0.19 -0.55 8.37 7.93 1aewA1 LEU 81 HA -0.12 0.14 0.86 -0.75 4.35 4.48 1aewA1 LEU 81 HB2 -0.10 -0.04 0.12 -0.04 1.64 1.58 1aewA1 LEU 81 HB3 -0.05 0.03 -0.03 -0.04 1.64 1.55 1aewA1 LEU 81 HG -0.06 0.09 -0.38 -0.04 1.64 1.24 1aewA1 LEU 81 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 1aewA1 LEU 81 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 1aewA1 PHE 82 H 0.11 0.16 0.10 -0.55 8.34 8.17 1aewA1 PHE 82 HA 0.01 0.16 0.89 -0.75 4.62 4.93 1aewA1 PHE 82 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1aewA1 PHE 82 HB3 0.01 0.08 -0.00 -0.04 3.06 3.11 1aewA1 PHE 82 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 1aewA1 PHE 82 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 1aewA1 PHE 82 HZ 0.01 0.00 -0.07 -0.04 7.32 7.22 1aewA1 GLN 83 H 0.15 0.17 0.17 -0.55 8.47 8.42 1aewA1 GLN 83 HA 0.07 0.16 0.85 -0.75 4.36 4.69 1aewA1 GLN 83 HB2 0.06 0.03 0.05 -0.04 2.15 2.24 1aewA1 GLN 83 HB3 0.04 -0.03 0.12 -0.04 2.02 2.12 1aewA1 GLN 83 HG2 0.02 0.02 -0.23 -0.04 2.40 2.17 1aewA1 GLN 83 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.32 1aewA1 GLN 83 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 1aewA1 GLN 83 HE22 0.03 -0.03 0.05 -0.04 7.69 7.69 1aewA1 ASP 84 H 0.04 0.08 0.12 -0.55 8.40 8.10 1aewA1 ASP 84 HA 0.03 0.05 0.39 -0.75 4.63 4.35 1aewA1 ASP 84 HB2 0.04 -0.03 -0.00 -0.04 2.71 2.68 1aewA1 ASP 84 HB3 0.03 0.05 -0.07 -0.04 2.70 2.67 1aewA1 LEU 85 H 0.03 0.15 0.13 -0.55 8.37 8.13 1aewA1 LEU 85 HA 0.07 0.15 0.83 -0.75 4.35 4.64 1aewA1 LEU 85 HB2 -0.04 -0.05 0.13 -0.04 1.64 1.65 1aewA1 LEU 85 HB3 0.06 0.09 -0.10 -0.04 1.64 1.65 1aewA1 LEU 85 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1aewA1 LEU 85 HD13 -0.09 -0.00 -0.09 -0.04 0.93 0.71 1aewA1 LEU 85 HD23 0.08 0.01 -0.05 -0.04 0.89 0.88 1aewA1 GLN 86 H 0.08 0.14 0.08 -0.55 8.47 8.22 1aewA1 GLN 86 HA 0.08 -0.01 0.40 -0.75 4.36 4.08 1aewA1 GLN 86 HB2 0.05 -0.04 0.11 -0.04 2.15 2.24 1aewA1 GLN 86 HB3 0.06 0.11 -0.04 -0.04 2.02 2.11 1aewA1 GLN 86 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.35 1aewA1 GLN 86 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 1aewA1 GLN 86 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1aewA1 GLN 86 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.61 1aewA1 LYS 87 H 0.08 0.02 0.14 -0.55 8.42 8.11 1aewA1 LYS 87 HA 0.07 0.07 0.41 -0.75 4.32 4.12 1aewA1 LYS 87 HB2 -0.05 0.04 0.10 -0.04 1.87 1.93 1aewA1 LYS 87 HB3 0.07 -0.05 0.13 -0.04 1.79 1.90 1aewA1 LYS 87 HG2 0.01 -0.12 0.03 -0.04 1.46 1.35 1aewA1 LYS 87 HG3 -0.03 0.26 -0.24 -0.04 1.46 1.42 1aewA1 LYS 87 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1aewA1 LYS 87 HD3 0.01 -0.05 0.00 -0.04 1.68 1.59 1aewA1 LYS 87 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1aewA1 LYS 87 HE3 -0.05 0.06 -0.10 -0.04 2.99 2.85 1aewA1 PRO 88 HA 0.03 0.03 0.43 -0.51 4.44 4.42 1aewA1 PRO 88 HB2 0.10 0.16 0.04 -0.04 2.28 2.55 1aewA1 PRO 88 HB3 0.25 -0.04 0.15 -0.04 2.02 2.34 1aewA1 PRO 88 HG2 -0.24 0.05 0.06 -0.04 2.03 1.85 1aewA1 PRO 88 HG3 -0.30 0.02 -0.16 -0.04 2.03 1.56 1aewA1 PRO 88 HD2 -0.27 0.09 0.16 -0.04 3.68 3.61 1aewA1 PRO 88 HD3 -0.79 0.12 0.16 -0.04 3.65 3.11 1aewA1 SER 89 H 0.10 0.08 0.14 -0.55 8.46 8.24 1aewA1 SER 89 HA -0.05 0.13 0.34 -0.75 4.49 4.15 1aewA1 SER 89 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.94 1aewA1 SER 89 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 1aewA1 GLN 90 H -0.34 0.10 -0.27 -0.55 8.47 7.41 1aewA1 GLN 90 HA -0.43 0.18 0.85 -0.75 4.36 4.21 1aewA1 GLN 90 HB2 -2.38 -0.04 -0.10 -0.04 2.15 -0.41 1aewA1 GLN 90 HB3 -1.15 0.06 0.00 -0.04 2.02 0.90 1aewA1 GLN 90 HG2 -0.41 0.02 -0.00 -0.04 2.40 1.97 1aewA1 GLN 90 HG3 -0.39 -0.04 -0.48 -0.04 2.39 1.44 1aewA1 GLN 90 HE21 -0.15 -0.06 -0.04 -0.04 6.97 6.69 1aewA1 GLN 90 HE22 -0.55 0.26 0.09 -0.04 7.69 7.45 1aewA1 ASP 91 H -0.43 0.09 0.15 -0.55 8.40 7.66 1aewA1 ASP 91 HA -0.21 0.20 0.73 -0.75 4.63 4.59 1aewA1 ASP 91 HB2 -0.19 -0.03 0.07 -0.04 2.71 2.52 1aewA1 ASP 91 HB3 -0.11 0.01 0.03 -0.04 2.70 2.59 1aewA1 GLU 92 H -0.57 0.09 0.11 -0.55 8.60 7.68 1aewA1 GLU 92 HA -0.46 0.21 0.81 -0.75 4.29 4.10 1aewA1 GLU 92 HB2 -0.23 -0.01 0.07 -0.04 2.09 1.88 1aewA1 GLU 92 HB3 -0.12 -0.03 0.06 -0.04 1.99 1.86 1aewA1 GLU 92 HG2 -0.02 0.18 -0.20 -0.04 2.34 2.26 1aewA1 GLU 92 HG3 -0.11 -0.04 -0.16 -0.04 2.34 1.99 1aewA1 TRP 93 H -1.69 0.19 0.06 -0.55 7.97 5.99 1aewA1 TRP 93 HA -0.30 0.27 0.94 -0.75 4.62 4.78 1aewA1 TRP 93 HB2 -0.73 0.05 -0.03 -0.04 3.23 2.47 1aewA1 TRP 93 HB3 -0.17 -0.03 0.06 -0.04 3.23 3.05 1aewA1 TRP 93 HD1 -0.47 0.04 -0.18 -0.04 7.22 6.57 1aewA1 TRP 93 HE1 -0.12 0.07 -0.36 -0.04 10.20 9.75 1aewA1 TRP 93 HE3 -0.12 -0.01 -0.06 -0.04 7.59 7.37 1aewA1 TRP 93 HZ2 -0.15 0.07 -0.02 -0.04 7.44 7.30 1aewA1 TRP 93 HZ3 -0.10 -0.00 -0.05 -0.04 7.13 6.93 1aewA1 TRP 93 HH2 -0.13 -0.10 0.01 -0.04 7.19 6.92 1aewA1 GLY 94 H -0.16 0.04 -0.11 -0.55 8.43 7.65 1aewA1 GLY 94 HA2 0.08 0.04 0.27 -0.51 4.01 3.88 1aewA1 GLY 94 HA3 0.08 0.03 0.46 -0.51 4.01 4.07 1aewA1 THR 95 H 0.15 0.05 0.20 -0.55 8.28 8.14 1aewA1 THR 95 HA 0.29 0.29 0.86 -0.75 4.39 5.07 1aewA1 THR 95 HB 0.15 -0.05 0.19 -0.04 4.32 4.58 1aewA1 THR 95 HG23 0.11 0.03 -0.03 -0.04 1.22 1.28 1aewA1 THR 96 H 0.25 0.18 0.15 -0.55 8.28 8.32 1aewA1 THR 96 HA 0.25 0.08 0.38 -0.75 4.39 4.34 1aewA1 THR 96 HB 0.03 0.03 0.14 -0.04 4.32 4.48 1aewA1 THR 96 HG23 -0.09 0.01 -0.06 -0.04 1.22 1.04 1aewA1 PRO 97 HA -0.01 0.09 0.41 -0.51 4.44 4.42 1aewA1 PRO 97 HB2 0.03 0.07 -0.07 -0.04 2.28 2.27 1aewA1 PRO 97 HB3 -0.02 0.08 0.02 -0.04 2.02 2.05 1aewA1 PRO 97 HG2 0.04 0.03 0.01 -0.04 2.03 2.08 1aewA1 PRO 97 HG3 -0.01 0.11 -0.00 -0.04 2.03 2.09 1aewA1 PRO 97 HD2 0.09 -0.04 -0.00 -0.04 3.68 3.69 1aewA1 PRO 97 HD3 -0.00 0.16 0.08 -0.04 3.65 3.85 1aewA1 ASP 98 H 0.12 0.10 -0.25 -0.55 8.40 7.82 1aewA1 ASP 98 HA 0.10 0.05 0.43 -0.75 4.63 4.45 1aewA1 ASP 98 HB2 0.17 0.21 0.23 -0.04 2.71 3.28 1aewA1 ASP 98 HB3 0.12 0.05 0.02 -0.04 2.70 2.85 1aewA1 ALA 99 H 0.28 0.55 -0.09 -0.55 8.40 8.59 1aewA1 ALA 99 HA 0.21 0.03 0.46 -0.75 4.34 4.29 1aewA1 ALA 99 HB3 0.44 0.02 0.02 -0.04 1.41 1.85 1aewA1 MET 100 H 0.17 0.62 -0.06 -0.55 8.47 8.65 1aewA1 MET 100 HA 0.30 0.02 0.44 -0.75 4.52 4.52 1aewA1 MET 100 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 1aewA1 MET 100 HB3 0.05 0.05 0.06 -0.04 2.03 2.14 1aewA1 MET 100 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.53 1aewA1 MET 100 HG3 0.10 -0.01 0.00 -0.04 2.56 2.61 1aewA1 MET 100 HE3 -0.36 0.00 -0.04 -0.04 2.10 1.66 1aewA1 LYS 101 H 0.11 0.51 -0.25 -0.55 8.42 8.24 1aewA1 LYS 101 HA 0.07 0.02 0.46 -0.75 4.32 4.11 1aewA1 LYS 101 HB2 0.08 0.17 0.23 -0.04 1.87 2.31 1aewA1 LYS 101 HB3 0.07 -0.04 -0.02 -0.04 1.79 1.75 1aewA1 LYS 101 HG2 0.04 -0.04 0.04 -0.04 1.46 1.45 1aewA1 LYS 101 HG3 0.04 0.01 0.06 -0.04 1.46 1.54 1aewA1 LYS 101 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1aewA1 LYS 101 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1aewA1 LYS 101 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1aewA1 LYS 101 HE3 0.03 0.08 -0.20 -0.04 2.99 2.86 1aewA1 ALA 102 H 0.13 0.54 -0.09 -0.55 8.40 8.43 1aewA1 ALA 102 HA 0.09 -0.00 0.43 -0.75 4.34 4.11 1aewA1 ALA 102 HB3 0.16 0.04 0.10 -0.04 1.41 1.67 1aewA1 ALA 103 H 0.13 0.53 -0.22 -0.55 8.40 8.29 1aewA1 ALA 103 HA 0.09 0.00 0.45 -0.75 4.34 4.12 1aewA1 ALA 103 HB3 0.41 0.03 0.09 -0.04 1.41 1.89 1aewA1 ILE 104 H 0.13 0.52 -0.17 -0.55 8.25 8.18 1aewA1 ILE 104 HA 0.10 0.00 0.42 -0.75 4.18 3.95 1aewA1 ILE 104 HB 0.07 0.11 0.15 -0.04 1.89 2.18 1aewA1 ILE 104 HG12 0.12 -0.09 0.04 -0.04 1.49 1.52 1aewA1 ILE 104 HG13 0.09 0.18 0.05 -0.04 1.21 1.50 1aewA1 ILE 104 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 1aewA1 ILE 104 HD13 0.05 0.01 -0.20 -0.04 0.88 0.70 1aewA1 VAL 105 H 0.06 0.54 -0.13 -0.55 8.24 8.16 1aewA1 VAL 105 HA 0.04 0.01 0.44 -0.75 4.13 3.87 1aewA1 VAL 105 HB 0.05 0.15 0.17 -0.04 2.12 2.45 1aewA1 VAL 105 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1aewA1 VAL 105 HG23 0.04 0.05 0.04 -0.04 0.95 1.04 1aewA1 LEU 106 H 0.03 0.56 -0.14 -0.55 8.37 8.28 1aewA1 LEU 106 HA -0.02 0.01 0.46 -0.75 4.35 4.04 1aewA1 LEU 106 HB2 -0.08 0.03 0.13 -0.04 1.64 1.67 1aewA1 LEU 106 HB3 -0.03 0.15 0.22 -0.04 1.64 1.93 1aewA1 LEU 106 HG -0.13 -0.01 -0.15 -0.04 1.64 1.31 1aewA1 LEU 106 HD13 -0.11 -0.02 0.04 -0.04 0.93 0.80 1aewA1 LEU 106 HD23 -0.58 -0.01 0.02 -0.04 0.89 0.29 1aewA1 GLU 107 H 0.07 0.66 -0.07 -0.55 8.60 8.71 1aewA1 GLU 107 HA 0.03 -0.01 0.49 -0.75 4.29 4.05 1aewA1 GLU 107 HB2 0.08 0.11 0.16 -0.04 2.09 2.39 1aewA1 GLU 107 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 1aewA1 GLU 107 HG2 0.18 0.21 0.09 -0.04 2.34 2.78 1aewA1 GLU 107 HG3 0.12 -0.03 -0.03 -0.04 2.34 2.36 1aewA1 LYS 108 H 0.04 0.64 -0.16 -0.55 8.42 8.38 1aewA1 LYS 108 HA 0.03 -0.01 0.46 -0.75 4.32 4.04 1aewA1 LYS 108 HB2 0.03 0.14 0.18 -0.04 1.87 2.17 1aewA1 LYS 108 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 1aewA1 LYS 108 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 1aewA1 LYS 108 HG3 0.04 0.08 0.07 -0.04 1.46 1.60 1aewA1 LYS 108 HD2 0.03 0.01 -0.08 -0.04 1.69 1.61 1aewA1 LYS 108 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1aewA1 LYS 108 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1aewA1 LYS 108 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1aewA1 SER 109 H 0.01 0.47 -0.30 -0.55 8.46 8.10 1aewA1 SER 109 HA 0.01 0.02 0.52 -0.75 4.49 4.29 1aewA1 SER 109 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 1aewA1 SER 109 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 1aewA1 LEU 110 H -0.01 0.47 -0.09 -0.55 8.37 8.19 1aewA1 LEU 110 HA -0.01 0.03 0.47 -0.75 4.35 4.08 1aewA1 LEU 110 HB2 -0.03 0.13 0.22 -0.04 1.64 1.92 1aewA1 LEU 110 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 1aewA1 LEU 110 HG -0.12 0.13 0.04 -0.04 1.64 1.66 1aewA1 LEU 110 HD13 -0.34 -0.02 0.00 -0.04 0.93 0.53 1aewA1 LEU 110 HD23 -0.28 0.01 -0.07 -0.04 0.89 0.50 1aewA1 ASN 111 H 0.03 0.71 -0.05 -0.55 8.53 8.67 1aewA1 ASN 111 HA 0.07 -0.02 0.41 -0.75 4.76 4.47 1aewA1 ASN 111 HB2 0.04 0.12 0.13 -0.04 2.88 3.13 1aewA1 ASN 111 HB3 0.03 0.11 0.12 -0.04 2.79 3.01 1aewA1 ASN 111 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1aewA1 ASN 111 HD22 0.02 0.04 -0.03 -0.04 7.74 7.74 1aewA1 GLN 112 H 0.03 0.54 -0.24 -0.55 8.47 8.25 1aewA1 GLN 112 HA 0.03 -0.01 0.41 -0.75 4.36 4.03 1aewA1 GLN 112 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 1aewA1 GLN 112 HB3 0.02 0.12 0.12 -0.04 2.02 2.24 1aewA1 GLN 112 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 1aewA1 GLN 112 HG3 0.02 -0.05 -0.08 -0.04 2.39 2.24 1aewA1 GLN 112 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1aewA1 GLN 112 HE22 0.02 -0.05 0.03 -0.04 7.69 7.66 1aewA1 ALA 113 H 0.03 0.49 -0.23 -0.55 8.40 8.15 1aewA1 ALA 113 HA 0.03 -0.00 0.46 -0.75 4.34 4.08 1aewA1 ALA 113 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 1aewA1 LEU 114 H 0.06 0.53 -0.19 -0.55 8.37 8.23 1aewA1 LEU 114 HA 0.03 0.01 0.48 -0.75 4.35 4.12 1aewA1 LEU 114 HB2 0.07 0.18 0.17 -0.04 1.64 2.02 1aewA1 LEU 114 HB3 0.07 -0.09 -0.02 -0.04 1.64 1.56 1aewA1 LEU 114 HG 0.14 0.13 0.01 -0.04 1.64 1.88 1aewA1 LEU 114 HD13 0.22 -0.03 -0.12 -0.04 0.93 0.97 1aewA1 LEU 114 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.67 1aewA1 LEU 115 H 0.04 0.61 -0.07 -0.55 8.37 8.41 1aewA1 LEU 115 HA 0.05 -0.01 0.47 -0.75 4.35 4.10 1aewA1 LEU 115 HB2 0.03 0.14 0.19 -0.04 1.64 1.95 1aewA1 LEU 115 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1aewA1 LEU 115 HG 0.02 0.22 0.08 -0.04 1.64 1.92 1aewA1 LEU 115 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 1aewA1 LEU 115 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1aewA1 ASP 116 H 0.04 0.65 -0.12 -0.55 8.40 8.43 1aewA1 ASP 116 HA 0.04 0.01 0.48 -0.75 4.63 4.41 1aewA1 ASP 116 HB2 0.03 0.11 0.16 -0.04 2.71 2.97 1aewA1 ASP 116 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 1aewA1 LEU 117 H 0.05 0.53 -0.21 -0.55 8.37 8.19 1aewA1 LEU 117 HA 0.02 -0.00 0.47 -0.75 4.35 4.08 1aewA1 LEU 117 HB2 0.02 0.07 0.12 -0.04 1.64 1.80 1aewA1 LEU 117 HB3 0.04 0.13 0.16 -0.04 1.64 1.93 1aewA1 LEU 117 HG 0.03 -0.04 -0.19 -0.04 1.64 1.39 1aewA1 LEU 117 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.87 1aewA1 LEU 117 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1aewA1 HIS 118 H 0.15 0.58 -0.18 -0.55 8.41 8.41 1aewA1 HIS 118 HA 0.03 -0.01 0.44 -0.75 4.63 4.34 1aewA1 HIS 118 HB2 0.03 0.05 0.12 -0.04 3.26 3.43 1aewA1 HIS 118 HB3 0.02 0.14 0.16 -0.04 3.20 3.48 1aewA1 HIS 118 HD2 0.04 0.03 0.09 -0.04 6.97 7.08 1aewA1 HIS 118 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1aewA1 ALA 119 H 0.13 0.57 -0.14 -0.55 8.40 8.41 1aewA1 ALA 119 HA 0.10 0.01 0.43 -0.75 4.34 4.12 1aewA1 ALA 119 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 1aewA1 LEU 120 H 0.02 0.51 -0.23 -0.55 8.37 8.12 1aewA1 LEU 120 HA -0.01 0.02 0.41 -0.75 4.35 4.01 1aewA1 LEU 120 HB2 -0.01 0.06 0.11 -0.04 1.64 1.77 1aewA1 LEU 120 HB3 -0.01 0.16 0.17 -0.04 1.64 1.92 1aewA1 LEU 120 HG -0.04 -0.07 -0.26 -0.04 1.64 1.24 1aewA1 LEU 120 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.84 1aewA1 LEU 120 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.65 1aewA1 GLY 121 H -0.05 0.61 -0.11 -0.55 8.43 8.33 1aewA1 GLY 121 HA2 -0.04 -0.04 0.43 -0.51 4.01 3.84 1aewA1 GLY 121 HA3 -0.08 0.06 0.33 -0.51 4.01 3.81 1aewA1 SER 122 H -0.13 0.63 -0.17 -0.55 8.46 8.25 1aewA1 SER 122 HA -0.07 -0.03 0.42 -0.75 4.49 4.06 1aewA1 SER 122 HB2 -0.01 0.15 0.20 -0.04 3.95 4.25 1aewA1 SER 122 HB3 0.00 -0.03 0.02 -0.04 3.93 3.87 1aewA1 ALA 123 H -0.02 0.57 -0.07 -0.55 8.40 8.33 1aewA1 ALA 123 HA -0.00 0.03 0.45 -0.75 4.34 4.06 1aewA1 ALA 123 HB3 -0.01 0.00 0.12 -0.04 1.41 1.49 1aewA1 GLN 124 H -0.03 0.45 -0.27 -0.55 8.47 8.08 1aewA1 GLN 124 HA -0.02 0.08 0.60 -0.75 4.36 4.26 1aewA1 GLN 124 HB2 -0.03 0.04 0.10 -0.04 2.15 2.21 1aewA1 GLN 124 HB3 -0.03 -0.09 0.10 -0.04 2.02 1.96 1aewA1 GLN 124 HG2 -0.03 0.16 0.02 -0.04 2.40 2.51 1aewA1 GLN 124 HG3 -0.06 -0.20 -0.01 -0.04 2.39 2.08 1aewA1 GLN 124 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.88 1aewA1 GLN 124 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 1aewA1 ALA 125 H -0.02 0.32 -0.52 -0.55 8.40 7.63 1aewA1 ALA 125 HA -0.00 0.01 0.33 -0.75 4.34 3.92 1aewA1 ALA 125 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 1aewA1 ASP 126 H -0.01 0.55 -0.02 -0.55 8.40 8.37 1aewA1 ASP 126 HA 0.05 0.26 0.92 -0.75 4.63 5.10 1aewA1 ASP 126 HB2 0.03 0.09 0.00 -0.04 2.71 2.78 1aewA1 ASP 126 HB3 0.02 -0.11 0.26 -0.04 2.70 2.83 1aewA1 PRO 127 HA 0.02 0.06 0.48 -0.51 4.44 4.49 1aewA1 PRO 127 HB2 0.05 0.03 -0.00 -0.04 2.28 2.32 1aewA1 PRO 127 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1aewA1 PRO 127 HG2 0.06 0.00 0.10 -0.04 2.03 2.16 1aewA1 PRO 127 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 1aewA1 PRO 127 HD2 0.04 0.23 0.29 -0.04 3.68 4.20 1aewA1 PRO 127 HD3 0.02 0.21 -0.27 -0.04 3.65 3.57 1aewA1 HIS 128 H 0.15 0.22 -0.10 -0.55 8.41 8.14 1aewA1 HIS 128 HA 0.06 0.10 0.43 -0.75 4.63 4.47 1aewA1 HIS 128 HB2 0.02 0.06 0.10 -0.04 3.26 3.40 1aewA1 HIS 128 HB3 0.01 0.02 0.07 -0.04 3.20 3.26 1aewA1 HIS 128 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 1aewA1 HIS 128 HE1 -0.12 0.01 -0.07 -0.04 7.75 7.53 1aewA1 LEU 129 H 0.14 0.14 -0.22 -0.55 8.37 7.89 1aewA1 LEU 129 HA 0.14 0.07 0.38 -0.75 4.35 4.18 1aewA1 LEU 129 HB2 0.15 0.02 0.08 -0.04 1.64 1.85 1aewA1 LEU 129 HB3 0.06 0.14 0.13 -0.04 1.64 1.93 1aewA1 LEU 129 HG 0.09 -0.03 -0.27 -0.04 1.64 1.39 1aewA1 LEU 129 HD13 0.11 0.00 -0.02 -0.04 0.93 0.98 1aewA1 LEU 129 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1aewA1 CYS 130 H 0.01 0.39 -0.18 -0.55 8.50 8.17 1aewA1 CYS 130 HA 0.01 0.01 0.45 -0.75 4.58 4.29 1aewA1 CYS 130 HB2 -0.02 0.07 0.14 -0.04 2.97 3.12 1aewA1 CYS 130 HB3 0.00 -0.02 0.04 -0.04 2.97 2.95 1aewA1 ASP 131 H 0.03 0.56 -0.16 -0.55 8.40 8.28 1aewA1 ASP 131 HA 0.04 0.01 0.44 -0.75 4.63 4.36 1aewA1 ASP 131 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1aewA1 ASP 131 HB3 -0.06 0.11 0.15 -0.04 2.70 2.87 1aewA1 PHE 132 H 0.09 0.60 -0.13 -0.55 8.34 8.35 1aewA1 PHE 132 HA 0.10 0.02 0.41 -0.75 4.62 4.40 1aewA1 PHE 132 HB2 -0.16 0.04 0.10 -0.04 3.15 3.08 1aewA1 PHE 132 HB3 0.01 0.10 0.19 -0.04 3.06 3.31 1aewA1 PHE 132 HD2 0.10 0.02 -0.08 -0.04 7.28 7.27 1aewA1 PHE 132 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.24 1aewA1 PHE 132 HZ 0.18 0.00 -0.30 -0.04 7.32 7.17 1aewA1 LEU 133 H 0.23 0.56 -0.17 -0.55 8.37 8.43 1aewA1 LEU 133 HA 0.17 0.03 0.44 -0.75 4.35 4.24 1aewA1 LEU 133 HB2 0.22 0.13 0.15 -0.04 1.64 2.10 1aewA1 LEU 133 HB3 0.14 -0.08 0.02 -0.04 1.64 1.68 1aewA1 LEU 133 HG 0.23 0.16 0.03 -0.04 1.64 2.03 1aewA1 LEU 133 HD13 0.11 0.00 -0.08 -0.04 0.93 0.92 1aewA1 LEU 133 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 1aewA1 GLU 134 H 0.09 0.53 -0.10 -0.55 8.60 8.57 1aewA1 GLU 134 HA 0.02 -0.08 0.47 -0.75 4.29 3.94 1aewA1 GLU 134 HB2 0.02 0.12 0.23 -0.04 2.09 2.42 1aewA1 GLU 134 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.95 1aewA1 GLU 134 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.27 1aewA1 GLU 134 HG3 0.16 0.15 0.15 -0.04 2.34 2.76 1aewA1 SER 135 H -0.10 0.74 -0.07 -0.55 8.46 8.49 1aewA1 SER 135 HA -0.21 0.04 0.47 -0.75 4.49 4.04 1aewA1 SER 135 HB2 -0.38 0.09 0.09 -0.04 3.95 3.72 1aewA1 SER 135 HB3 -0.56 -0.04 0.04 -0.04 3.93 3.33 1aewA1 HIS 136 H -0.19 0.31 -0.22 -0.55 8.41 7.77 1aewA1 HIS 136 HA -0.28 0.25 1.16 -0.75 4.63 5.01 1aewA1 HIS 136 HB2 -0.75 0.07 0.02 -0.04 3.26 2.57 1aewA1 HIS 136 HB3 -0.68 -0.04 0.11 -0.04 3.20 2.55 1aewA1 HIS 136 HD2 -0.55 0.10 0.07 -0.04 6.97 6.54 1aewA1 HIS 136 HE1 -0.05 -0.02 -0.04 -0.04 7.75 7.60 1aewA1 PHE 137 H 0.05 0.42 0.11 -0.55 8.34 8.37 1aewA1 PHE 137 HA 0.00 0.23 1.13 -0.75 4.62 5.23 1aewA1 PHE 137 HB2 -0.02 0.06 0.17 -0.04 3.15 3.32 1aewA1 PHE 137 HB3 0.06 -0.05 -0.02 -0.04 3.06 3.01 1aewA1 PHE 137 HD2 -0.12 0.00 -0.02 -0.04 7.28 7.10 1aewA1 PHE 137 HE2 -0.56 -0.02 -0.06 -0.04 7.38 6.69 1aewA1 PHE 137 HZ -0.09 0.05 0.00 -0.04 7.32 7.24 1aewA1 LEU 138 H 0.11 0.57 0.27 -0.55 8.37 8.78 1aewA1 LEU 138 HA 0.08 0.05 0.44 -0.75 4.35 4.16 1aewA1 LEU 138 HB2 0.01 0.09 0.19 -0.04 1.64 1.89 1aewA1 LEU 138 HB3 0.00 -0.00 0.02 -0.04 1.64 1.62 1aewA1 LEU 138 HG 0.07 0.08 -0.22 -0.04 1.64 1.53 1aewA1 LEU 138 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.78 1aewA1 LEU 138 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1aewA1 ASP 139 H -0.01 0.30 -0.05 -0.55 8.40 8.09 1aewA1 ASP 139 HA -0.01 0.07 0.50 -0.75 4.63 4.44 1aewA1 ASP 139 HB2 -0.03 0.07 0.10 -0.04 2.71 2.80 1aewA1 ASP 139 HB3 -0.04 0.06 -0.00 -0.04 2.70 2.68 1aewA1 GLU 140 H -0.02 0.11 -0.41 -0.55 8.60 7.74 1aewA1 GLU 140 HA -0.02 0.04 0.36 -0.75 4.29 3.92 1aewA1 GLU 140 HB2 -0.06 0.04 -0.01 -0.04 2.09 2.01 1aewA1 GLU 140 HB3 -0.01 0.15 0.05 -0.04 1.99 2.14 1aewA1 GLU 140 HG2 0.02 -0.03 -0.22 -0.04 2.34 2.07 1aewA1 GLU 140 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.24 1aewA1 GLU 141 H 0.06 0.54 -0.18 -0.55 8.60 8.47 1aewA1 GLU 141 HA 0.06 0.02 0.40 -0.75 4.29 4.01 1aewA1 GLU 141 HB2 0.08 0.15 0.18 -0.04 2.09 2.46 1aewA1 GLU 141 HB3 0.06 -0.04 -0.07 -0.04 1.99 1.90 1aewA1 GLU 141 HG2 0.18 0.08 0.00 -0.04 2.34 2.56 1aewA1 GLU 141 HG3 0.11 -0.06 -0.02 -0.04 2.34 2.33 1aewA1 VAL 142 H 0.02 0.49 -0.09 -0.55 8.24 8.12 1aewA1 VAL 142 HA 0.01 0.00 0.45 -0.75 4.13 3.84 1aewA1 VAL 142 HB 0.00 0.09 0.20 -0.04 2.12 2.37 1aewA1 VAL 142 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 1aewA1 VAL 142 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1aewA1 LYS 143 H -0.00 0.62 -0.13 -0.55 8.42 8.35 1aewA1 LYS 143 HA -0.01 0.01 0.41 -0.75 4.32 3.97 1aewA1 LYS 143 HB2 -0.01 0.12 0.13 -0.04 1.87 2.07 1aewA1 LYS 143 HB3 -0.02 -0.04 -0.00 -0.04 1.79 1.69 1aewA1 LYS 143 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.39 1aewA1 LYS 143 HG3 -0.02 0.10 0.06 -0.04 1.46 1.57 1aewA1 LYS 143 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 1aewA1 LYS 143 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1aewA1 LYS 143 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.90 1aewA1 LYS 143 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1aewA1 LEU 144 H 0.01 0.49 -0.20 -0.55 8.37 8.12 1aewA1 LEU 144 HA -0.00 0.02 0.48 -0.75 4.35 4.09 1aewA1 LEU 144 HB2 -0.00 0.05 0.12 -0.04 1.64 1.77 1aewA1 LEU 144 HB3 0.02 0.09 0.19 -0.04 1.64 1.90 1aewA1 LEU 144 HG 0.04 -0.04 -0.24 -0.04 1.64 1.36 1aewA1 LEU 144 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1aewA1 LEU 144 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1aewA1 ILE 145 H 0.02 0.71 -0.02 -0.55 8.25 8.40 1aewA1 ILE 145 HA 0.04 -0.00 0.50 -0.75 4.18 3.96 1aewA1 ILE 145 HB 0.02 0.12 0.15 -0.04 1.89 2.14 1aewA1 ILE 145 HG12 0.05 -0.05 0.01 -0.04 1.49 1.45 1aewA1 ILE 145 HG13 0.04 0.04 0.05 -0.04 1.21 1.30 1aewA1 ILE 145 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1aewA1 ILE 145 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 1aewA1 LYS 146 H -0.00 0.53 -0.24 -0.55 8.42 8.16 1aewA1 LYS 146 HA -0.01 0.00 0.44 -0.75 4.32 4.00 1aewA1 LYS 146 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1aewA1 LYS 146 HB3 -0.02 0.16 0.18 -0.04 1.79 2.07 1aewA1 LYS 146 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.39 1aewA1 LYS 146 HG3 -0.03 -0.01 -0.24 -0.04 1.46 1.14 1aewA1 LYS 146 HD2 -0.02 -0.09 0.06 -0.04 1.69 1.61 1aewA1 LYS 146 HD3 -0.01 0.01 0.04 -0.04 1.68 1.67 1aewA1 LYS 146 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1aewA1 LYS 146 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1aewA1 LYS 147 H -0.03 0.50 -0.13 -0.55 8.42 8.20 1aewA1 LYS 147 HA -0.15 0.01 0.44 -0.75 4.32 3.87 1aewA1 LYS 147 HB2 -0.06 0.11 0.18 -0.04 1.87 2.06 1aewA1 LYS 147 HB3 -0.04 0.11 0.18 -0.04 1.79 2.00 1aewA1 LYS 147 HG2 -0.50 -0.08 -0.04 -0.04 1.46 0.81 1aewA1 LYS 147 HG3 -0.13 0.00 0.05 -0.04 1.46 1.34 1aewA1 LYS 147 HD2 0.07 0.02 0.01 -0.04 1.69 1.74 1aewA1 LYS 147 HD3 0.20 -0.02 -0.04 -0.04 1.68 1.78 1aewA1 LYS 147 HE2 0.02 0.00 -0.00 -0.04 2.99 2.98 1aewA1 LYS 147 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1aewA1 MET 148 H -0.01 0.59 -0.13 -0.55 8.47 8.37 1aewA1 MET 148 HA 0.04 -0.01 0.44 -0.75 4.52 4.22 1aewA1 MET 148 HB2 0.07 0.13 0.17 -0.04 2.15 2.47 1aewA1 MET 148 HB3 0.11 -0.05 0.01 -0.04 2.03 2.05 1aewA1 MET 148 HG2 0.29 -0.06 0.02 -0.04 2.63 2.84 1aewA1 MET 148 HG3 0.17 0.11 0.04 -0.04 2.56 2.84 1aewA1 MET 148 HE3 0.20 -0.01 -0.05 -0.04 2.10 2.20 1aewA1 GLY 149 H -0.01 0.53 -0.24 -0.55 8.43 8.17 1aewA1 GLY 149 HA2 0.01 -0.02 0.46 -0.51 4.01 3.95 1aewA1 GLY 149 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 1aewA1 ASP 150 H -0.06 0.63 -0.09 -0.55 8.40 8.33 1aewA1 ASP 150 HA 0.00 -0.01 0.40 -0.75 4.63 4.27 1aewA1 ASP 150 HB2 -0.14 0.19 0.23 -0.04 2.71 2.96 1aewA1 ASP 150 HB3 -0.00 -0.05 0.00 -0.04 2.70 2.60 1aewA1 HIS 151 H -0.08 0.61 -0.11 -0.55 8.41 8.28 1aewA1 HIS 151 HA 0.12 0.00 0.41 -0.75 4.63 4.41 1aewA1 HIS 151 HB2 -0.03 0.14 0.19 -0.04 3.26 3.53 1aewA1 HIS 151 HB3 -0.04 -0.10 -0.04 -0.04 3.20 2.98 1aewA1 HIS 151 HD2 -0.38 -0.04 -0.06 -0.04 6.97 6.44 1aewA1 HIS 151 HE1 -0.07 0.04 -0.05 -0.04 7.75 7.63 1aewA1 LEU 152 H 0.05 0.71 -0.08 -0.55 8.37 8.49 1aewA1 LEU 152 HA -0.09 -0.08 0.38 -0.75 4.35 3.81 1aewA1 LEU 152 HB2 0.02 0.23 0.18 -0.04 1.64 2.03 1aewA1 LEU 152 HB3 -0.00 0.07 0.02 -0.04 1.64 1.69 1aewA1 LEU 152 HG -0.00 -0.02 -0.04 -0.04 1.64 1.54 1aewA1 LEU 152 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 1aewA1 LEU 152 HD23 0.04 0.01 -0.07 -0.04 0.89 0.82 1aewA1 THR 153 H -0.00 0.58 -0.24 -0.55 8.28 8.07 1aewA1 THR 153 HA -0.02 -0.01 0.43 -0.75 4.39 4.04 1aewA1 THR 153 HB 0.01 0.19 0.19 -0.04 4.32 4.67 1aewA1 THR 153 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.06 1aewA1 ASN 154 H 0.00 0.54 -0.09 -0.55 8.53 8.44 1aewA1 ASN 154 HA 0.00 0.02 0.46 -0.75 4.76 4.49 1aewA1 ASN 154 HB2 0.16 0.12 0.20 -0.04 2.88 3.31 1aewA1 ASN 154 HB3 0.18 -0.06 0.01 -0.04 2.79 2.87 1aewA1 ASN 154 HD21 0.07 -0.05 -0.00 -0.04 7.03 7.00 1aewA1 ASN 154 HD22 0.12 0.31 0.01 -0.04 7.74 8.15 1aewA1 ILE 155 H -0.33 0.77 -0.03 -0.55 8.25 8.10 1aewA1 ILE 155 HA -0.44 0.01 0.40 -0.75 4.18 3.39 1aewA1 ILE 155 HB -0.31 0.10 0.11 -0.04 1.89 1.74 1aewA1 ILE 155 HG12 -1.48 -0.08 -0.02 -0.04 1.49 -0.13 1aewA1 ILE 155 HG13 -1.76 0.13 0.03 -0.04 1.21 -0.43 1aewA1 ILE 155 HG23 -0.22 -0.04 -0.12 -0.04 0.93 0.51 1aewA1 ILE 155 HD13 -0.43 -0.03 -0.21 -0.04 0.88 0.17 1aewA1 GLN 156 H -0.11 0.68 -0.16 -0.55 8.47 8.33 1aewA1 GLN 156 HA -0.05 -0.05 0.40 -0.75 4.36 3.91 1aewA1 GLN 156 HB2 -0.04 0.15 0.15 -0.04 2.15 2.37 1aewA1 GLN 156 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 1aewA1 GLN 156 HG2 -0.03 -0.12 0.01 -0.04 2.40 2.21 1aewA1 GLN 156 HG3 -0.05 0.29 0.13 -0.04 2.39 2.71 1aewA1 GLN 156 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1aewA1 GLN 156 HE22 -0.00 -0.06 -0.03 -0.04 7.69 7.56 1aewA1 ARG 157 H -0.04 0.51 -0.18 -0.55 8.46 8.19 1aewA1 ARG 157 HA -0.01 0.03 0.46 -0.75 4.34 4.06 1aewA1 ARG 157 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.92 1aewA1 ARG 157 HB3 -0.01 0.20 0.19 -0.04 1.80 2.14 1aewA1 ARG 157 HG2 0.01 0.05 -0.20 -0.04 1.67 1.48 1aewA1 ARG 157 HG3 0.01 -0.06 -0.02 -0.04 1.67 1.56 1aewA1 ARG 157 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1aewA1 ARG 157 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1aewA1 LEU 158 H -0.04 0.37 -0.37 -0.55 8.37 7.78 1aewA1 LEU 158 HA 0.01 0.07 0.53 -0.75 4.35 4.21 1aewA1 LEU 158 HB2 -0.04 0.13 0.20 -0.04 1.64 1.89 1aewA1 LEU 158 HB3 0.02 -0.15 0.01 -0.04 1.64 1.49 1aewA1 LEU 158 HG 0.03 0.08 0.03 -0.04 1.64 1.74 1aewA1 LEU 158 HD13 0.12 0.02 -0.02 -0.04 0.93 1.01 1aewA1 LEU 158 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1aewA1 VAL 159 H -0.03 0.73 0.09 -0.55 8.24 8.48 1aewA1 VAL 159 HA 0.01 0.02 0.34 -0.75 4.13 3.74 1aewA1 VAL 159 HB 0.01 -0.10 0.12 -0.04 2.12 2.11 1aewA1 VAL 159 HG13 -0.02 0.03 0.03 -0.04 0.97 0.97 1aewA1 VAL 159 HG23 -0.02 0.04 -0.10 -0.04 0.95 0.83 1aewA1 GLY 160 H -0.01 0.25 -0.63 -0.55 8.43 7.50 1aewA1 GLY 160 HA2 0.00 0.03 0.51 -0.51 4.01 4.04 1aewA1 GLY 160 HA3 -0.00 0.08 0.24 -0.51 4.01 3.82 1aewA1 SER 161 H 0.01 0.20 -0.28 -0.55 8.46 7.84 1aewA1 SER 161 HA 0.01 0.04 0.42 -0.75 4.49 4.20 1aewA1 SER 161 HB2 0.01 0.09 0.28 -0.04 3.95 4.29 1aewA1 SER 161 HB3 0.01 -0.06 0.07 -0.04 3.93 3.91 1aewA1 GLN 162 H 0.02 0.38 0.06 -0.55 8.47 8.38 1aewA1 GLN 162 HA 0.01 0.19 0.79 -0.75 4.36 4.59 1aewA1 GLN 162 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1aewA1 GLN 162 HB3 0.02 -0.21 0.08 -0.04 2.02 1.87 1aewA1 GLN 162 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 1aewA1 GLN 162 HG3 0.01 0.23 0.11 -0.04 2.39 2.70 1aewA1 GLN 162 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 1aewA1 GLN 162 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1aewA1 ALA 163 H 0.02 0.27 0.06 -0.55 8.40 8.20 1aewA1 ALA 163 HA 0.03 0.06 0.44 -0.75 4.34 4.11 1aewA1 ALA 163 HB3 0.03 0.04 0.13 -0.04 1.41 1.56 1aewA1 GLY 164 H 0.03 0.15 0.03 -0.55 8.43 8.10 1aewA1 GLY 164 HA2 0.06 0.09 0.49 -0.51 4.01 4.13 1aewA1 GLY 164 HA3 0.03 0.09 0.33 -0.51 4.01 3.95 1aewA1 LEU 165 H 0.03 0.07 -0.18 -0.55 8.37 7.75 1aewA1 LEU 165 HA 0.07 0.06 0.41 -0.75 4.35 4.13 1aewA1 LEU 165 HB2 0.02 -0.02 0.09 -0.04 1.64 1.69 1aewA1 LEU 165 HB3 0.04 0.09 0.08 -0.04 1.64 1.80 1aewA1 LEU 165 HG 0.07 -0.01 -0.09 -0.04 1.64 1.57 1aewA1 LEU 165 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1aewA1 LEU 165 HD23 0.03 0.01 -0.00 -0.04 0.89 0.88 1aewA1 GLY 166 H 0.05 0.69 -0.13 -0.55 8.43 8.49 1aewA1 GLY 166 HA2 0.06 0.00 0.38 -0.51 4.01 3.95 1aewA1 GLY 166 HA3 0.04 0.11 0.07 -0.51 4.01 3.72 1aewA1 GLU 167 H 0.08 0.60 -0.05 -0.55 8.60 8.68 1aewA1 GLU 167 HA 0.08 -0.02 0.48 -0.75 4.29 4.07 1aewA1 GLU 167 HB2 0.09 0.19 0.25 -0.04 2.09 2.59 1aewA1 GLU 167 HB3 0.12 0.02 0.01 -0.04 1.99 2.11 1aewA1 GLU 167 HG2 0.08 -0.07 0.13 -0.04 2.34 2.44 1aewA1 GLU 167 HG3 0.06 0.04 0.11 -0.04 2.34 2.51 1aewA1 TYR 168 H 0.20 0.48 -0.13 -0.55 8.29 8.29 1aewA1 TYR 168 HA 0.03 0.02 0.53 -0.75 4.56 4.39 1aewA1 TYR 168 HB2 0.02 0.04 0.14 -0.04 3.06 3.23 1aewA1 TYR 168 HB3 0.02 0.10 0.20 -0.04 2.98 3.26 1aewA1 TYR 168 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 1aewA1 TYR 168 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 1aewA1 LEU 169 H 0.16 0.60 -0.03 -0.55 8.37 8.55 1aewA1 LEU 169 HA -0.10 0.02 0.42 -0.75 4.35 3.93 1aewA1 LEU 169 HB2 0.08 0.10 0.18 -0.04 1.64 1.96 1aewA1 LEU 169 HB3 0.03 -0.02 0.01 -0.04 1.64 1.61 1aewA1 LEU 169 HG 0.17 0.08 0.10 -0.04 1.64 1.94 1aewA1 LEU 169 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1aewA1 LEU 169 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1aewA1 PHE 170 H 0.14 0.55 -0.16 -0.55 8.34 8.32 1aewA1 PHE 170 HA -0.11 0.04 0.41 -0.75 4.62 4.21 1aewA1 PHE 170 HB2 -0.07 0.09 0.11 -0.04 3.15 3.23 1aewA1 PHE 170 HB3 -0.10 0.06 0.14 -0.04 3.06 3.11 1aewA1 PHE 170 HD2 -0.16 0.02 -0.10 -0.04 7.28 7.00 1aewA1 PHE 170 HE2 -0.32 0.01 -0.05 -0.04 7.38 6.99 1aewA1 PHE 170 HZ -0.78 -0.01 -0.02 -0.04 7.32 6.48 1aewA1 GLU 171 H -0.02 0.54 -0.13 -0.55 8.60 8.44 1aewA1 GLU 171 HA -0.29 -0.06 0.44 -0.75 4.29 3.63 1aewA1 GLU 171 HB2 -0.04 0.05 0.18 -0.04 2.09 2.23 1aewA1 GLU 171 HB3 -0.13 0.18 0.20 -0.04 1.99 2.20 1aewA1 GLU 171 HG2 -0.15 -0.10 0.11 -0.04 2.34 2.15 1aewA1 GLU 171 HG3 -0.05 -0.08 0.03 -0.04 2.34 2.19 1aewA1 ARG 172 H -0.32 0.55 -0.14 -0.55 8.46 8.00 1aewA1 ARG 172 HA -0.26 0.03 0.53 -0.75 4.34 3.89 1aewA1 ARG 172 HB2 -0.37 0.05 0.14 -0.04 1.90 1.68 1aewA1 ARG 172 HB3 -0.26 -0.02 -0.01 -0.04 1.80 1.47 1aewA1 ARG 172 HG2 -0.89 0.04 0.07 -0.04 1.67 0.85 1aewA1 ARG 172 HG3 -1.25 -0.04 -0.02 -0.04 1.67 0.32 1aewA1 ARG 172 HD2 -0.21 -0.02 0.01 -0.04 3.22 2.96 1aewA1 ARG 172 HD3 -0.21 0.02 0.04 -0.04 3.22 3.03 1aewA1 LEU 173 H -0.23 0.62 0.00 -0.55 8.37 8.22 1aewA1 LEU 173 HA -0.15 0.20 0.89 -0.75 4.35 4.53 1aewA1 LEU 173 HB2 -0.11 0.05 0.04 -0.04 1.64 1.58 1aewA1 LEU 173 HB3 -0.09 -0.03 0.06 -0.04 1.64 1.54 1aewA1 LEU 173 HG -0.11 -0.02 -0.01 -0.04 1.64 1.45 1aewA1 LEU 173 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1aewA1 LEU 173 HD23 -0.08 0.02 -0.09 -0.04 0.89 0.71 1aewA1 THR 174 H -0.44 0.42 0.05 -0.55 8.28 7.77 1aewA1 THR 174 HA -0.25 0.22 1.03 -0.75 4.39 4.64 1aewA1 THR 174 HB -1.40 0.08 0.17 -0.04 4.32 3.13 1aewA1 THR 174 HG23 -0.43 -0.02 -0.13 -0.04 1.22 0.60 1aewA1 LEU 175 H -0.59 0.30 0.04 -0.55 8.37 7.59 1aewA1 LEU 175 HA -0.29 0.17 0.50 -0.75 4.35 3.98 1aewA1 LEU 175 HB2 -0.35 0.01 0.11 -0.04 1.64 1.37 1aewA1 LEU 175 HB3 -0.27 0.07 0.03 -0.04 1.64 1.42 1aewA1 LEU 175 HG -0.95 0.02 -0.11 -0.04 1.64 0.56 1aewA1 LEU 175 HD13 -0.35 -0.02 -0.19 -0.04 0.93 0.34 1aewA1 LEU 175 HD23 -0.70 0.02 -0.12 -0.04 0.89 0.05