============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 8 0.840 17.782 53.663 85.399 -99.200 -91.000 TYR 23 0.840 2.886 49.647 78.820 -99.200 -91.000 TYR 28 0.840 -9.263 53.972 85.242 -99.200 -91.000 TYR 30 0.840 -6.573 47.759 75.899 -99.200 -91.000 PHE 35 1.000 -15.904 44.910 84.642 -99.200 -91.000 TYR 36 0.840 -19.748 49.874 75.330 -99.200 -91.000 PHE 37 1.000 -17.572 46.063 73.319 -99.200 -91.000 HIS 49 0.900 -14.693 36.359 78.815 -99.200 -91.000 PHE 50 1.000 -8.938 41.458 71.507 -99.200 -91.000 PHE 51 1.000 -11.595 45.616 73.496 -99.200 -91.000 TYR 62 0.840 0.485 48.534 85.999 -99.200 -91.000 PHE 78 1.000 3.748 54.130 91.527 -99.200 -91.000 TRP 89 1.040 -15.040 52.293 75.913 -99.200 -91.000 TRP6 89 1.020 -13.178 53.662 75.397 -99.200 -91.000 HIS 114 0.900 15.864 50.658 71.404 -99.200 -91.000 HIS 124 0.900 19.224 45.992 82.376 -99.200 -91.000 PHE 128 1.000 12.536 45.980 81.023 -99.200 -91.000 HIS 132 0.900 11.173 40.907 79.542 -99.200 -91.000 PHE 133 1.000 7.574 46.473 78.197 -99.200 -91.000 HIS 147 0.900 -8.941 40.211 66.514 -99.200 -91.000 HIS 152 0.900 -14.200 47.370 55.605 -99.200 -91.000 TYR 164 0.840 -24.480 35.429 67.557 -99.200 -91.000 PHE 166 1.000 -13.990 39.638 64.967 -99.200 -91.000 HIS 173 0.900 -17.858 31.235 73.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fg8H1 SER 5 HA -0.00 -0.07 0.18 -0.75 4.49 3.84 2fg8H1 SER 5 HB2 0.01 -0.06 0.11 -0.04 3.95 3.96 2fg8H1 SER 5 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 2fg8H1 SER 6 H -0.00 0.11 0.13 -0.55 8.46 8.15 2fg8H1 SER 6 HA -0.01 0.05 0.42 -0.75 4.49 4.19 2fg8H1 SER 6 HB2 -0.02 -0.07 0.18 -0.04 3.95 4.00 2fg8H1 SER 6 HB3 -0.02 0.12 0.21 -0.04 3.93 4.21 2fg8H1 GLN 7 H -0.01 0.11 0.21 -0.55 8.47 8.23 2fg8H1 GLN 7 HA -0.01 0.17 0.48 -0.75 4.36 4.25 2fg8H1 GLN 7 HB2 -0.01 0.01 0.15 -0.04 2.15 2.26 2fg8H1 GLN 7 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 2fg8H1 GLN 7 HG2 -0.02 -0.11 0.06 -0.04 2.40 2.29 2fg8H1 GLN 7 HG3 -0.02 0.04 -0.22 -0.04 2.39 2.15 2fg8H1 GLN 7 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2fg8H1 GLN 7 HE22 -0.02 -0.01 0.04 -0.04 7.69 7.66 2fg8H1 ILE 8 H -0.03 -0.07 -0.38 -0.55 8.25 7.23 2fg8H1 ILE 8 HA -0.03 0.25 0.97 -0.75 4.18 4.62 2fg8H1 ILE 8 HB -0.06 0.04 0.04 -0.04 1.89 1.87 2fg8H1 ILE 8 HG12 -0.05 -0.16 0.00 -0.04 1.49 1.25 2fg8H1 ILE 8 HG13 -0.08 0.09 -0.42 -0.04 1.21 0.77 2fg8H1 ILE 8 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.73 2fg8H1 ILE 8 HD13 -0.07 0.04 -0.03 -0.04 0.88 0.78 2fg8H1 ARG 9 H -0.03 0.03 -0.15 -0.55 8.46 7.76 2fg8H1 ARG 9 HA -0.05 0.19 0.39 -0.75 4.34 4.12 2fg8H1 ARG 9 HB2 0.00 -0.05 0.13 -0.04 1.90 1.95 2fg8H1 ARG 9 HB3 0.01 0.07 0.07 -0.04 1.80 1.90 2fg8H1 ARG 9 HG2 0.06 -0.12 -0.17 -0.04 1.67 1.39 2fg8H1 ARG 9 HG3 0.11 0.06 0.06 -0.04 1.67 1.87 2fg8H1 ARG 9 HD2 0.08 0.02 -0.06 -0.04 3.22 3.22 2fg8H1 ARG 9 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2fg8H1 GLN 10 H -0.01 0.26 0.20 -0.55 8.47 8.37 2fg8H1 GLN 10 HA 0.01 0.03 0.67 -0.75 4.36 4.31 2fg8H1 GLN 10 HB2 -0.02 0.20 -0.19 -0.04 2.15 2.10 2fg8H1 GLN 10 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2fg8H1 GLN 10 HG2 -0.00 -0.04 -0.13 -0.04 2.40 2.18 2fg8H1 GLN 10 HG3 -0.00 -0.06 0.06 -0.04 2.39 2.35 2fg8H1 GLN 10 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2fg8H1 GLN 10 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 2fg8H1 ASN 11 H 0.02 0.18 0.12 -0.55 8.53 8.30 2fg8H1 ASN 11 HA 0.02 0.03 0.33 -0.75 4.76 4.38 2fg8H1 ASN 11 HB2 0.02 -0.02 0.01 -0.04 2.88 2.85 2fg8H1 ASN 11 HB3 0.03 0.11 0.10 -0.04 2.79 2.99 2fg8H1 ASN 11 HD21 0.02 0.43 0.39 -0.04 7.03 7.84 2fg8H1 ASN 11 HD22 0.04 -0.13 0.19 -0.04 7.74 7.80 2fg8H1 TYR 12 H 0.11 0.08 -0.42 -0.55 8.29 7.50 2fg8H1 TYR 12 HA -0.04 0.12 0.94 -0.75 4.56 4.83 2fg8H1 TYR 12 HB2 -0.07 0.10 0.01 -0.04 3.06 3.06 2fg8H1 TYR 12 HB3 -0.05 -0.01 0.12 -0.04 2.98 2.99 2fg8H1 TYR 12 HD2 -0.06 0.03 -0.01 -0.04 7.15 7.06 2fg8H1 TYR 12 HE2 -0.07 -0.06 -0.02 -0.04 6.85 6.65 2fg8H1 SER 13 H -0.16 0.24 0.03 -0.55 8.46 8.02 2fg8H1 SER 13 HA -0.11 0.09 0.32 -0.75 4.49 4.04 2fg8H1 SER 13 HB2 -0.11 0.24 0.14 -0.04 3.95 4.17 2fg8H1 SER 13 HB3 -0.22 -0.17 0.09 -0.04 3.93 3.59 2fg8H1 THR 14 H -0.10 0.17 0.21 -0.55 8.28 8.00 2fg8H1 THR 14 HA -0.12 0.21 0.60 -0.75 4.39 4.32 2fg8H1 THR 14 HB -0.06 0.09 0.13 -0.04 4.32 4.44 2fg8H1 THR 14 HG23 -0.05 0.00 0.04 -0.04 1.22 1.17 2fg8H1 ASP 15 H -0.11 0.04 -0.01 -0.55 8.40 7.77 2fg8H1 ASP 15 HA -0.07 0.16 0.47 -0.75 4.63 4.44 2fg8H1 ASP 15 HB2 -0.08 -0.04 0.07 -0.04 2.71 2.63 2fg8H1 ASP 15 HB3 -0.06 0.06 -0.03 -0.04 2.70 2.63 2fg8H1 VAL 16 H -0.19 0.08 -0.20 -0.55 8.24 7.38 2fg8H1 VAL 16 HA -0.10 0.11 0.46 -0.75 4.13 3.84 2fg8H1 VAL 16 HB -0.11 0.04 0.01 -0.04 2.12 2.02 2fg8H1 VAL 16 HG13 -0.11 -0.00 -0.05 -0.04 0.97 0.77 2fg8H1 VAL 16 HG23 -0.50 0.04 -0.11 -0.04 0.95 0.33 2fg8H1 GLU 17 H -0.38 0.33 -0.38 -0.55 8.60 7.62 2fg8H1 GLU 17 HA -0.09 0.02 0.30 -0.75 4.29 3.77 2fg8H1 GLU 17 HB2 -0.31 0.16 0.10 -0.04 2.09 2.00 2fg8H1 GLU 17 HB3 -0.14 0.14 0.10 -0.04 1.99 2.04 2fg8H1 GLU 17 HG2 -0.02 0.03 -0.21 -0.04 2.34 2.11 2fg8H1 GLU 17 HG3 0.14 -0.08 0.06 -0.04 2.34 2.42 2fg8H1 ALA 18 H -0.10 0.31 -0.39 -0.55 8.40 7.67 2fg8H1 ALA 18 HA -0.05 0.07 0.51 -0.75 4.34 4.11 2fg8H1 ALA 18 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 2fg8H1 ALA 19 H -0.07 0.29 -0.27 -0.55 8.40 7.81 2fg8H1 ALA 19 HA -0.02 0.03 0.46 -0.75 4.34 4.05 2fg8H1 ALA 19 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 2fg8H1 VAL 20 H -0.04 0.68 -0.12 -0.55 8.24 8.21 2fg8H1 VAL 20 HA -0.03 0.03 0.44 -0.75 4.13 3.81 2fg8H1 VAL 20 HB -0.03 -0.03 0.00 -0.04 2.12 2.02 2fg8H1 VAL 20 HG13 0.01 0.09 -0.04 -0.04 0.97 1.00 2fg8H1 VAL 20 HG23 -0.01 0.06 -0.13 -0.04 0.95 0.83 2fg8H1 ASN 21 H -0.04 0.45 -0.13 -0.55 8.53 8.27 2fg8H1 ASN 21 HA -0.08 -0.03 0.40 -0.75 4.76 4.30 2fg8H1 ASN 21 HB2 -0.06 0.12 0.21 -0.04 2.88 3.11 2fg8H1 ASN 21 HB3 -0.09 0.13 0.10 -0.04 2.79 2.88 2fg8H1 ASN 21 HD21 -0.09 0.47 0.15 -0.04 7.03 7.52 2fg8H1 ASN 21 HD22 -0.07 -0.01 0.06 -0.04 7.74 7.69 2fg8H1 SER 22 H -0.02 0.43 -0.41 -0.55 8.46 7.91 2fg8H1 SER 22 HA 0.01 0.03 0.47 -0.75 4.49 4.25 2fg8H1 SER 22 HB2 -0.00 0.06 0.13 -0.04 3.95 4.09 2fg8H1 SER 22 HB3 0.00 0.20 0.21 -0.04 3.93 4.30 2fg8H1 LEU 23 H 0.00 0.48 -0.12 -0.55 8.37 8.20 2fg8H1 LEU 23 HA 0.09 -0.01 0.48 -0.75 4.35 4.15 2fg8H1 LEU 23 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 2fg8H1 LEU 23 HB3 -0.05 0.10 0.14 -0.04 1.64 1.79 2fg8H1 LEU 23 HG -0.10 -0.05 -0.05 -0.04 1.64 1.40 2fg8H1 LEU 23 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.97 2fg8H1 LEU 23 HD23 -0.21 -0.00 -0.05 -0.04 0.89 0.58 2fg8H1 VAL 24 H 0.03 0.63 -0.10 -0.55 8.24 8.25 2fg8H1 VAL 24 HA 0.15 0.00 0.44 -0.75 4.13 3.97 2fg8H1 VAL 24 HB 0.15 -0.04 0.10 -0.04 2.12 2.28 2fg8H1 VAL 24 HG13 0.02 0.07 -0.02 -0.04 0.97 1.00 2fg8H1 VAL 24 HG23 0.07 0.07 -0.11 -0.04 0.95 0.93 2fg8H1 ASN 25 H 0.07 0.42 -0.38 -0.55 8.53 8.10 2fg8H1 ASN 25 HA 0.08 0.02 0.46 -0.75 4.76 4.56 2fg8H1 ASN 25 HB2 0.06 0.07 0.17 -0.04 2.88 3.13 2fg8H1 ASN 25 HB3 0.06 0.21 0.18 -0.04 2.79 3.20 2fg8H1 ASN 25 HD21 0.05 0.28 -0.21 -0.04 7.03 7.11 2fg8H1 ASN 25 HD22 0.08 -0.09 -0.02 -0.04 7.74 7.66 2fg8H1 LEU 26 H 0.13 0.41 -0.10 -0.55 8.37 8.27 2fg8H1 LEU 26 HA 0.10 0.02 0.42 -0.75 4.35 4.14 2fg8H1 LEU 26 HB2 0.13 0.10 0.20 -0.04 1.64 2.03 2fg8H1 LEU 26 HB3 0.25 0.07 0.11 -0.04 1.64 2.04 2fg8H1 LEU 26 HG 0.06 -0.04 0.01 -0.04 1.64 1.63 2fg8H1 LEU 26 HD13 0.06 0.00 0.02 -0.04 0.93 0.96 2fg8H1 LEU 26 HD23 0.10 0.01 -0.00 -0.04 0.89 0.95 2fg8H1 TYR 27 H 0.41 0.55 -0.20 -0.55 8.29 8.50 2fg8H1 TYR 27 HA 0.17 -0.01 0.49 -0.75 4.56 4.46 2fg8H1 TYR 27 HB2 0.24 0.11 0.20 -0.04 3.06 3.56 2fg8H1 TYR 27 HB3 0.39 0.03 0.04 -0.04 2.98 3.39 2fg8H1 TYR 27 HD2 0.15 0.12 0.10 -0.04 7.15 7.48 2fg8H1 TYR 27 HE2 0.18 0.01 0.01 -0.04 6.85 7.02 2fg8H1 LEU 28 H 0.20 0.61 -0.10 -0.55 8.37 8.54 2fg8H1 LEU 28 HA 0.17 0.00 0.48 -0.75 4.35 4.25 2fg8H1 LEU 28 HB2 0.01 0.11 0.23 -0.04 1.64 1.96 2fg8H1 LEU 28 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.50 2fg8H1 LEU 28 HG -0.53 0.05 0.05 -0.04 1.64 1.17 2fg8H1 LEU 28 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 2fg8H1 LEU 28 HD23 -0.56 -0.02 0.03 -0.04 0.89 0.30 2fg8H1 GLN 29 H 0.13 0.53 -0.30 -0.55 8.47 8.28 2fg8H1 GLN 29 HA 0.18 0.07 0.42 -0.75 4.36 4.27 2fg8H1 GLN 29 HB2 0.09 0.18 0.25 -0.04 2.15 2.63 2fg8H1 GLN 29 HB3 0.06 -0.04 -0.01 -0.04 2.02 2.00 2fg8H1 GLN 29 HG2 0.11 0.11 0.00 -0.04 2.40 2.59 2fg8H1 GLN 29 HG3 0.11 -0.09 0.05 -0.04 2.39 2.42 2fg8H1 GLN 29 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 2fg8H1 GLN 29 HE22 0.07 -0.06 0.07 -0.04 7.69 7.73 2fg8H1 ALA 30 H 0.06 0.62 0.05 -0.55 8.40 8.58 2fg8H1 ALA 30 HA -0.12 -0.02 0.39 -0.75 4.34 3.83 2fg8H1 ALA 30 HB3 -0.08 0.02 0.10 -0.04 1.41 1.40 2fg8H1 SER 31 H 0.18 0.70 -0.21 -0.55 8.46 8.59 2fg8H1 SER 31 HA 0.24 -0.03 0.41 -0.75 4.49 4.35 2fg8H1 SER 31 HB2 0.35 0.17 0.10 -0.04 3.95 4.53 2fg8H1 SER 31 HB3 0.28 0.10 0.15 -0.04 3.93 4.43 2fg8H1 TYR 32 H 0.27 0.61 -0.17 -0.55 8.29 8.44 2fg8H1 TYR 32 HA 0.11 -0.05 0.38 -0.75 4.56 4.24 2fg8H1 TYR 32 HB2 0.07 0.18 0.19 -0.04 3.06 3.46 2fg8H1 TYR 32 HB3 0.06 0.15 0.16 -0.04 2.98 3.31 2fg8H1 TYR 32 HD2 0.07 0.07 -0.02 -0.04 7.15 7.23 2fg8H1 TYR 32 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.80 2fg8H1 THR 33 H 0.06 0.67 -0.07 -0.55 8.28 8.39 2fg8H1 THR 33 HA -0.05 0.00 0.50 -0.75 4.39 4.09 2fg8H1 THR 33 HB -0.03 -0.12 0.14 -0.04 4.32 4.28 2fg8H1 THR 33 HG23 -0.17 0.24 0.14 -0.04 1.22 1.39 2fg8H1 TYR 34 H 0.01 0.69 -0.15 -0.55 8.29 8.29 2fg8H1 TYR 34 HA -0.26 -0.03 0.55 -0.75 4.56 4.07 2fg8H1 TYR 34 HB2 0.01 0.19 0.15 -0.04 3.06 3.37 2fg8H1 TYR 34 HB3 0.03 0.05 0.04 -0.04 2.98 3.05 2fg8H1 TYR 34 HD2 -0.13 -0.00 -0.10 -0.04 7.15 6.88 2fg8H1 TYR 34 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 2fg8H1 LEU 35 H 0.20 0.55 -0.11 -0.55 8.37 8.46 2fg8H1 LEU 35 HA 0.23 -0.00 0.43 -0.75 4.35 4.25 2fg8H1 LEU 35 HB2 0.27 0.00 0.09 -0.04 1.64 1.96 2fg8H1 LEU 35 HB3 0.32 0.25 0.20 -0.04 1.64 2.37 2fg8H1 LEU 35 HG 0.39 -0.04 -0.16 -0.04 1.64 1.78 2fg8H1 LEU 35 HD13 0.39 -0.02 0.04 -0.04 0.93 1.31 2fg8H1 LEU 35 HD23 0.29 0.00 -0.01 -0.04 0.89 1.14 2fg8H1 SER 36 H 0.10 0.41 -0.25 -0.55 8.46 8.18 2fg8H1 SER 36 HA 0.27 0.01 0.45 -0.75 4.49 4.46 2fg8H1 SER 36 HB2 0.09 0.01 0.13 -0.04 3.95 4.14 2fg8H1 SER 36 HB3 0.17 0.14 0.19 -0.04 3.93 4.39 2fg8H1 LEU 37 H -0.25 0.53 -0.08 -0.55 8.37 8.03 2fg8H1 LEU 37 HA -0.52 -0.03 0.34 -0.75 4.35 3.38 2fg8H1 LEU 37 HB2 -0.47 0.10 0.23 -0.04 1.64 1.46 2fg8H1 LEU 37 HB3 -0.73 -0.03 -0.05 -0.04 1.64 0.78 2fg8H1 LEU 37 HG -1.63 -0.02 0.00 -0.04 1.64 -0.05 2fg8H1 LEU 37 HD13 -0.96 -0.02 -0.00 -0.04 0.93 -0.09 2fg8H1 LEU 37 HD23 -1.56 -0.01 -0.04 -0.04 0.89 -0.76 2fg8H1 GLY 38 H 0.13 0.59 -0.34 -0.55 8.43 8.27 2fg8H1 GLY 38 HA2 0.25 0.03 0.41 -0.51 4.01 4.19 2fg8H1 GLY 38 HA3 0.05 0.09 0.30 -0.51 4.01 3.94 2fg8H1 PHE 39 H 0.29 0.52 0.01 -0.55 8.34 8.61 2fg8H1 PHE 39 HA 0.14 0.02 0.43 -0.75 4.62 4.46 2fg8H1 PHE 39 HB2 0.15 0.12 0.13 -0.04 3.15 3.51 2fg8H1 PHE 39 HB3 0.11 -0.05 0.05 -0.04 3.06 3.13 2fg8H1 PHE 39 HD2 0.11 0.12 0.06 -0.04 7.28 7.53 2fg8H1 PHE 39 HE2 0.09 -0.01 0.01 -0.04 7.38 7.43 2fg8H1 PHE 39 HZ 0.08 -0.00 -0.00 -0.04 7.32 7.35 2fg8H1 TYR 40 H 0.40 0.53 -0.39 -0.55 8.29 8.28 2fg8H1 TYR 40 HA 0.11 0.02 0.46 -0.75 4.56 4.39 2fg8H1 TYR 40 HB2 0.31 0.11 0.11 -0.04 3.06 3.55 2fg8H1 TYR 40 HB3 0.17 0.21 0.13 -0.04 2.98 3.46 2fg8H1 TYR 40 HD2 -0.51 0.12 -0.01 -0.04 7.15 6.71 2fg8H1 TYR 40 HE2 -0.38 0.14 -0.08 -0.04 6.85 6.50 2fg8H1 PHE 41 H 0.36 0.56 -0.20 -0.55 8.34 8.51 2fg8H1 PHE 41 HA -0.15 0.07 0.59 -0.75 4.62 4.37 2fg8H1 PHE 41 HB2 0.16 0.23 0.07 -0.04 3.15 3.57 2fg8H1 PHE 41 HB3 0.05 -0.12 0.06 -0.04 3.06 3.01 2fg8H1 PHE 41 HD2 0.22 0.20 -0.02 -0.04 7.28 7.63 2fg8H1 PHE 41 HE2 0.25 -0.05 -0.09 -0.04 7.38 7.45 2fg8H1 PHE 41 HZ 0.35 -0.02 -0.44 -0.04 7.32 7.17 2fg8H1 ASP 42 H 0.11 0.32 -0.68 -0.55 8.40 7.60 2fg8H1 ASP 42 HA 0.03 0.03 0.62 -0.75 4.63 4.56 2fg8H1 ASP 42 HB2 -0.01 0.02 0.03 -0.04 2.71 2.72 2fg8H1 ASP 42 HB3 0.18 0.18 0.11 -0.04 2.70 3.13 2fg8H1 ARG 43 H -0.03 0.29 -0.27 -0.55 8.46 7.90 2fg8H1 ARG 43 HA 0.02 0.04 0.48 -0.75 4.34 4.14 2fg8H1 ARG 43 HB2 -0.22 0.23 0.21 -0.04 1.90 2.08 2fg8H1 ARG 43 HB3 -0.07 -0.18 0.03 -0.04 1.80 1.54 2fg8H1 ARG 43 HG2 0.03 -0.04 0.09 -0.04 1.67 1.71 2fg8H1 ARG 43 HG3 0.05 0.19 0.18 -0.04 1.67 2.05 2fg8H1 ARG 43 HD2 0.10 0.00 0.06 -0.04 3.22 3.34 2fg8H1 ARG 43 HD3 0.00 0.05 0.16 -0.04 3.22 3.40 2fg8H1 ASP 44 H 0.01 0.16 0.21 -0.55 8.40 8.23 2fg8H1 ASP 44 HA 0.00 0.12 0.35 -0.75 4.63 4.34 2fg8H1 ASP 44 HB2 0.00 0.03 0.10 -0.04 2.71 2.81 2fg8H1 ASP 44 HB3 0.01 0.03 0.18 -0.04 2.70 2.88 2fg8H1 ASP 45 H -0.04 0.02 -0.38 -0.55 8.40 7.45 2fg8H1 ASP 45 HA -0.02 0.22 0.72 -0.75 4.63 4.80 2fg8H1 ASP 45 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 2fg8H1 ASP 45 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.67 2fg8H1 VAL 46 H -0.08 0.45 -0.31 -0.55 8.24 7.75 2fg8H1 VAL 46 HA -0.09 0.12 0.78 -0.75 4.13 4.18 2fg8H1 VAL 46 HB -0.30 0.01 0.14 -0.04 2.12 1.94 2fg8H1 VAL 46 HG13 -0.52 -0.02 -0.08 -0.04 0.97 0.30 2fg8H1 VAL 46 HG23 -0.64 -0.02 -0.09 -0.04 0.95 0.16 2fg8H1 ALA 47 H -0.04 0.56 0.01 -0.55 8.40 8.38 2fg8H1 ALA 47 HA 0.02 0.07 0.30 -0.75 4.34 3.97 2fg8H1 ALA 47 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 2fg8H1 LEU 48 H 0.12 0.56 -0.00 -0.55 8.37 8.50 2fg8H1 LEU 48 HA 0.04 0.15 0.77 -0.75 4.35 4.55 2fg8H1 LEU 48 HB2 0.32 -0.00 0.09 -0.04 1.64 2.01 2fg8H1 LEU 48 HB3 0.03 -0.16 0.18 -0.04 1.64 1.65 2fg8H1 LEU 48 HG 0.16 0.35 -0.37 -0.04 1.64 1.73 2fg8H1 LEU 48 HD13 0.24 -0.03 0.01 -0.04 0.93 1.11 2fg8H1 LEU 48 HD23 0.09 0.02 0.12 -0.04 0.89 1.08 2fg8H1 GLU 49 H -0.04 0.26 -0.02 -0.55 8.60 8.25 2fg8H1 GLU 49 HA -0.19 0.07 0.36 -0.75 4.29 3.77 2fg8H1 GLU 49 HB2 -0.11 0.05 0.11 -0.04 2.09 2.11 2fg8H1 GLU 49 HB3 -0.10 -0.01 0.08 -0.04 1.99 1.91 2fg8H1 GLU 49 HG2 -0.19 0.06 -0.16 -0.04 2.34 2.01 2fg8H1 GLU 49 HG3 -0.61 -0.01 0.06 -0.04 2.34 1.74 2fg8H1 GLY 50 H -0.08 0.08 -0.32 -0.55 8.43 7.56 2fg8H1 GLY 50 HA2 -0.02 0.24 0.10 -0.51 4.01 3.83 2fg8H1 GLY 50 HA3 -0.10 0.10 0.11 -0.51 4.01 3.61 2fg8H1 VAL 51 H -0.16 0.27 -0.12 -0.55 8.24 7.68 2fg8H1 VAL 51 HA -0.32 0.10 0.57 -0.75 4.13 3.73 2fg8H1 VAL 51 HB -0.55 -0.02 0.06 -0.04 2.12 1.58 2fg8H1 VAL 51 HG13 -0.21 0.02 0.07 -0.04 0.97 0.80 2fg8H1 VAL 51 HG23 -1.07 0.01 -0.14 -0.04 0.95 -0.29 2fg8H1 SER 52 H -0.08 0.46 -0.09 -0.55 8.46 8.21 2fg8H1 SER 52 HA 0.19 0.08 0.41 -0.75 4.49 4.42 2fg8H1 SER 52 HB2 0.06 0.01 -0.21 -0.04 3.95 3.77 2fg8H1 SER 52 HB3 -0.19 0.05 0.06 -0.04 3.93 3.82 2fg8H1 HIS 53 H -0.10 0.65 -0.23 -0.55 8.41 8.19 2fg8H1 HIS 53 HA -0.03 -0.02 0.41 -0.75 4.63 4.22 2fg8H1 HIS 53 HB2 -0.02 0.21 0.09 -0.04 3.26 3.50 2fg8H1 HIS 53 HB3 -0.03 -0.04 -0.02 -0.04 3.20 3.06 2fg8H1 HIS 53 HD2 -0.04 -0.07 -0.08 -0.04 6.97 6.74 2fg8H1 HIS 53 HE1 0.02 -0.05 0.03 -0.04 7.75 7.70 2fg8H1 PHE 54 H 0.06 0.32 -0.27 -0.55 8.34 7.90 2fg8H1 PHE 54 HA -0.15 0.06 0.42 -0.75 4.62 4.20 2fg8H1 PHE 54 HB2 -0.27 0.18 0.18 -0.04 3.15 3.20 2fg8H1 PHE 54 HB3 -0.61 0.04 0.22 -0.04 3.06 2.67 2fg8H1 PHE 54 HD2 -0.80 0.06 -0.06 -0.04 7.28 6.44 2fg8H1 PHE 54 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2fg8H1 PHE 54 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 2fg8H1 PHE 55 H -0.02 0.62 -0.16 -0.55 8.34 8.22 2fg8H1 PHE 55 HA -0.26 -0.00 0.55 -0.75 4.62 4.16 2fg8H1 PHE 55 HB2 0.07 0.16 0.04 -0.04 3.15 3.37 2fg8H1 PHE 55 HB3 0.09 0.01 0.06 -0.04 3.06 3.18 2fg8H1 PHE 55 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 2fg8H1 PHE 55 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.25 2fg8H1 PHE 55 HZ 0.06 -0.05 -0.29 -0.04 7.32 6.99 2fg8H1 ARG 56 H 0.08 0.52 -0.12 -0.55 8.46 8.38 2fg8H1 ARG 56 HA 0.05 0.02 0.41 -0.75 4.34 4.07 2fg8H1 ARG 56 HB2 0.03 0.10 0.08 -0.04 1.90 2.07 2fg8H1 ARG 56 HB3 0.00 -0.06 0.08 -0.04 1.80 1.78 2fg8H1 ARG 56 HG2 -0.07 -0.10 0.05 -0.04 1.67 1.51 2fg8H1 ARG 56 HG3 0.03 0.49 0.02 -0.04 1.67 2.18 2fg8H1 ARG 56 HD2 -0.25 -0.03 -0.11 -0.04 3.22 2.79 2fg8H1 ARG 56 HD3 0.06 0.00 -0.07 -0.04 3.22 3.17 2fg8H1 GLU 57 H -0.11 0.42 -0.53 -0.55 8.60 7.83 2fg8H1 GLU 57 HA -0.10 0.05 0.59 -0.75 4.29 4.07 2fg8H1 GLU 57 HB2 -0.26 0.23 0.19 -0.04 2.09 2.20 2fg8H1 GLU 57 HB3 -0.18 -0.08 0.04 -0.04 1.99 1.73 2fg8H1 GLU 57 HG2 -0.11 -0.09 0.02 -0.04 2.34 2.12 2fg8H1 GLU 57 HG3 -0.09 0.08 0.03 -0.04 2.34 2.32 2fg8H1 LEU 58 H -0.34 0.41 0.00 -0.55 8.37 7.89 2fg8H1 LEU 58 HA -0.33 0.02 0.46 -0.75 4.35 3.75 2fg8H1 LEU 58 HB2 -0.73 0.11 0.24 -0.04 1.64 1.23 2fg8H1 LEU 58 HB3 -1.56 -0.03 -0.01 -0.04 1.64 -0.00 2fg8H1 LEU 58 HG -0.52 -0.04 0.03 -0.04 1.64 1.07 2fg8H1 LEU 58 HD13 -0.54 0.03 0.02 -0.04 0.93 0.40 2fg8H1 LEU 58 HD23 -0.54 0.01 -0.03 -0.04 0.89 0.29 2fg8H1 ALA 59 H -0.10 0.52 -0.32 -0.55 8.40 7.95 2fg8H1 ALA 59 HA 0.16 0.02 0.44 -0.75 4.34 4.21 2fg8H1 ALA 59 HB3 0.13 0.04 -0.00 -0.04 1.41 1.54 2fg8H1 GLU 60 H -0.04 0.36 -0.32 -0.55 8.60 8.06 2fg8H1 GLU 60 HA -0.01 0.01 0.46 -0.75 4.29 4.00 2fg8H1 GLU 60 HB2 -0.04 0.19 0.27 -0.04 2.09 2.46 2fg8H1 GLU 60 HB3 -0.06 0.02 0.05 -0.04 1.99 1.96 2fg8H1 GLU 60 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.33 2fg8H1 GLU 60 HG3 -0.02 0.02 0.05 -0.04 2.34 2.34 2fg8H1 GLU 61 H -0.09 0.61 -0.11 -0.55 8.60 8.47 2fg8H1 GLU 61 HA -0.06 0.01 0.46 -0.75 4.29 3.95 2fg8H1 GLU 61 HB2 -0.12 0.09 0.21 -0.04 2.09 2.23 2fg8H1 GLU 61 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.85 2fg8H1 GLU 61 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.22 2fg8H1 GLU 61 HG3 -0.11 0.08 0.04 -0.04 2.34 2.31 2fg8H1 LYS 62 H 0.01 0.65 -0.14 -0.55 8.42 8.38 2fg8H1 LYS 62 HA 0.18 0.00 0.48 -0.75 4.32 4.23 2fg8H1 LYS 62 HB2 0.15 0.10 0.12 -0.04 1.87 2.20 2fg8H1 LYS 62 HB3 0.12 -0.02 0.11 -0.04 1.79 1.96 2fg8H1 LYS 62 HG2 0.11 0.34 0.04 -0.04 1.46 1.90 2fg8H1 LYS 62 HG3 0.21 -0.08 -0.13 -0.04 1.46 1.42 2fg8H1 LYS 62 HD2 -0.29 -0.05 0.02 -0.04 1.69 1.33 2fg8H1 LYS 62 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 2fg8H1 LYS 62 HE2 0.07 0.03 -0.03 -0.04 2.99 3.01 2fg8H1 LYS 62 HE3 0.17 -0.02 -0.05 -0.04 2.99 3.04 2fg8H1 ARG 63 H -0.04 0.43 -0.37 -0.55 8.46 7.93 2fg8H1 ARG 63 HA -0.96 -0.00 0.47 -0.75 4.34 3.09 2fg8H1 ARG 63 HB2 -0.03 0.06 0.14 -0.04 1.90 2.03 2fg8H1 ARG 63 HB3 -0.10 0.21 0.21 -0.04 1.80 2.07 2fg8H1 ARG 63 HG2 -0.20 -0.03 -0.16 -0.04 1.67 1.23 2fg8H1 ARG 63 HG3 -0.19 -0.06 0.06 -0.04 1.67 1.43 2fg8H1 ARG 63 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 2fg8H1 ARG 63 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 2fg8H1 GLU 64 H -0.11 0.49 -0.12 -0.55 8.60 8.31 2fg8H1 GLU 64 HA -0.11 -0.01 0.42 -0.75 4.29 3.83 2fg8H1 GLU 64 HB2 -0.07 0.17 0.20 -0.04 2.09 2.35 2fg8H1 GLU 64 HB3 -0.08 -0.05 0.04 -0.04 1.99 1.86 2fg8H1 GLU 64 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.23 2fg8H1 GLU 64 HG3 -0.07 0.11 0.07 -0.04 2.34 2.40 2fg8H1 GLY 65 H 0.03 0.39 -0.36 -0.55 8.43 7.95 2fg8H1 GLY 65 HA2 0.07 0.05 0.42 -0.51 4.01 4.04 2fg8H1 GLY 65 HA3 0.35 0.07 0.33 -0.51 4.01 4.25 2fg8H1 TYR 66 H 0.04 0.51 -0.02 -0.55 8.29 8.27 2fg8H1 TYR 66 HA 0.04 0.01 0.52 -0.75 4.56 4.38 2fg8H1 TYR 66 HB2 0.15 -0.07 0.13 -0.04 3.06 3.22 2fg8H1 TYR 66 HB3 0.23 0.00 0.13 -0.04 2.98 3.30 2fg8H1 TYR 66 HD2 0.18 -0.04 -0.38 -0.04 7.15 6.87 2fg8H1 TYR 66 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.86 2fg8H1 GLU 67 H -0.09 0.54 -0.18 -0.55 8.60 8.31 2fg8H1 GLU 67 HA 0.26 0.01 0.48 -0.75 4.29 4.28 2fg8H1 GLU 67 HB2 -0.00 0.11 0.12 -0.04 2.09 2.27 2fg8H1 GLU 67 HB3 0.07 -0.04 0.03 -0.04 1.99 2.01 2fg8H1 GLU 67 HG2 0.24 -0.06 0.03 -0.04 2.34 2.50 2fg8H1 GLU 67 HG3 -0.09 0.21 0.08 -0.04 2.34 2.50 2fg8H1 ARG 68 H 0.07 0.50 -0.26 -0.55 8.46 8.23 2fg8H1 ARG 68 HA 0.08 -0.01 0.39 -0.75 4.34 4.04 2fg8H1 ARG 68 HB2 -0.01 0.32 0.24 -0.04 1.90 2.41 2fg8H1 ARG 68 HB3 0.22 0.15 0.16 -0.04 1.80 2.29 2fg8H1 ARG 68 HG2 0.06 -0.08 -0.02 -0.04 1.67 1.59 2fg8H1 ARG 68 HG3 -0.15 -0.04 0.06 -0.04 1.67 1.49 2fg8H1 ARG 68 HD2 -0.48 0.02 0.01 -0.04 3.22 2.73 2fg8H1 ARG 68 HD3 -0.75 -0.06 0.02 -0.04 3.22 2.39 2fg8H1 LEU 69 H 0.22 0.42 -0.19 -0.55 8.37 8.28 2fg8H1 LEU 69 HA 0.15 0.01 0.41 -0.75 4.35 4.17 2fg8H1 LEU 69 HB2 0.11 0.09 0.17 -0.04 1.64 1.97 2fg8H1 LEU 69 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.49 2fg8H1 LEU 69 HG 0.18 0.15 0.01 -0.04 1.64 1.94 2fg8H1 LEU 69 HD13 -0.31 -0.02 -0.16 -0.04 0.93 0.40 2fg8H1 LEU 69 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 2fg8H1 LEU 70 H 0.15 0.74 -0.05 -0.55 8.37 8.67 2fg8H1 LEU 70 HA 0.03 -0.04 0.37 -0.75 4.35 3.95 2fg8H1 LEU 70 HB2 0.17 0.14 0.23 -0.04 1.64 2.14 2fg8H1 LEU 70 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.67 2fg8H1 LEU 70 HG 0.30 -0.01 0.00 -0.04 1.64 1.89 2fg8H1 LEU 70 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.84 2fg8H1 LEU 70 HD23 0.27 -0.01 -0.03 -0.04 0.89 1.07 2fg8H1 LYS 71 H 0.08 0.66 -0.27 -0.55 8.42 8.34 2fg8H1 LYS 71 HA 0.02 -0.01 0.37 -0.75 4.32 3.95 2fg8H1 LYS 71 HB2 0.06 0.14 0.14 -0.04 1.87 2.17 2fg8H1 LYS 71 HB3 0.06 0.14 0.16 -0.04 1.79 2.12 2fg8H1 LYS 71 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2fg8H1 LYS 71 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 2fg8H1 LYS 71 HD2 0.02 -0.03 0.04 -0.04 1.69 1.69 2fg8H1 LYS 71 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2fg8H1 LYS 71 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2fg8H1 LYS 71 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2fg8H1 MET 72 H -0.00 0.56 -0.13 -0.55 8.47 8.35 2fg8H1 MET 72 HA -0.12 -0.00 0.41 -0.75 4.52 4.05 2fg8H1 MET 72 HB2 -0.33 0.06 0.11 -0.04 2.15 1.95 2fg8H1 MET 72 HB3 -0.36 0.12 0.14 -0.04 2.03 1.89 2fg8H1 MET 72 HG2 -0.36 -0.04 0.03 -0.04 2.63 2.21 2fg8H1 MET 72 HG3 -1.83 -0.02 -0.03 -0.04 2.56 0.64 2fg8H1 MET 72 HE3 -0.07 -0.02 -0.07 -0.04 2.10 1.90 2fg8H1 GLN 73 H -0.08 0.52 -0.34 -0.55 8.47 8.03 2fg8H1 GLN 73 HA -0.13 -0.04 0.37 -0.75 4.36 3.80 2fg8H1 GLN 73 HB2 -0.04 0.01 -0.00 -0.04 2.15 2.07 2fg8H1 GLN 73 HB3 -0.05 0.22 0.11 -0.04 2.02 2.27 2fg8H1 GLN 73 HG2 -0.06 -0.06 -0.36 -0.04 2.40 1.88 2fg8H1 GLN 73 HG3 -0.04 0.09 -0.64 -0.04 2.39 1.75 2fg8H1 GLN 73 HE21 0.01 0.26 0.07 -0.04 6.97 7.27 2fg8H1 GLN 73 HE22 -0.06 -0.04 -0.18 -0.04 7.69 7.37 2fg8H1 ASN 74 H -0.06 0.50 -0.11 -0.55 8.53 8.31 2fg8H1 ASN 74 HA -0.08 0.17 0.45 -0.75 4.76 4.55 2fg8H1 ASN 74 HB2 -0.03 0.14 0.15 -0.04 2.88 3.10 2fg8H1 ASN 74 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 2fg8H1 ASN 74 HD21 0.02 -0.07 0.00 -0.04 7.03 6.94 2fg8H1 ASN 74 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 2fg8H1 GLN 75 H -0.11 0.40 -0.20 -0.55 8.47 8.01 2fg8H1 GLN 75 HA -0.09 0.03 0.41 -0.75 4.36 3.95 2fg8H1 GLN 75 HB2 -0.13 0.06 0.16 -0.04 2.15 2.20 2fg8H1 GLN 75 HB3 -0.11 -0.04 0.01 -0.04 2.02 1.83 2fg8H1 GLN 75 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 2fg8H1 GLN 75 HG3 -0.02 -0.01 -0.12 -0.04 2.39 2.19 2fg8H1 GLN 75 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 2fg8H1 GLN 75 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 2fg8H1 ARG 76 H -0.33 0.44 -0.28 -0.55 8.46 7.73 2fg8H1 ARG 76 HA -0.38 0.14 0.61 -0.75 4.34 3.96 2fg8H1 ARG 76 HB2 -1.08 0.06 0.11 -0.04 1.90 0.95 2fg8H1 ARG 76 HB3 -1.48 -0.09 0.13 -0.04 1.80 0.32 2fg8H1 ARG 76 HG2 -0.46 0.08 -0.01 -0.04 1.67 1.25 2fg8H1 ARG 76 HG3 -0.51 -0.11 -0.00 -0.04 1.67 1.01 2fg8H1 ARG 76 HD2 -0.45 0.13 -0.04 -0.04 3.22 2.82 2fg8H1 ARG 76 HD3 -0.82 -0.08 -0.04 -0.04 3.22 2.24 2fg8H1 GLY 77 H -0.21 0.34 -0.59 -0.55 8.43 7.42 2fg8H1 GLY 77 HA2 -0.09 0.04 0.32 -0.51 4.01 3.77 2fg8H1 GLY 77 HA3 -0.10 -0.01 0.62 -0.51 4.01 4.01 2fg8H1 GLY 78 H -0.22 0.22 -0.15 -0.55 8.43 7.74 2fg8H1 GLY 78 HA2 0.10 0.04 0.44 -0.51 4.01 4.08 2fg8H1 GLY 78 HA3 0.16 -0.05 0.27 -0.51 4.01 3.89 2fg8H1 ARG 79 H 0.01 0.14 0.11 -0.55 8.46 8.17 2fg8H1 ARG 79 HA -0.04 0.18 0.94 -0.75 4.34 4.66 2fg8H1 ARG 79 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.86 2fg8H1 ARG 79 HB3 -0.04 0.07 -0.03 -0.04 1.80 1.76 2fg8H1 ARG 79 HG2 -0.01 0.02 -0.25 -0.04 1.67 1.38 2fg8H1 ARG 79 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2fg8H1 ARG 79 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2fg8H1 ARG 79 HD3 -0.02 0.10 0.04 -0.04 3.22 3.29 2fg8H1 ALA 80 H -0.09 0.16 0.08 -0.55 8.40 8.00 2fg8H1 ALA 80 HA -0.25 0.02 0.44 -0.75 4.34 3.80 2fg8H1 ALA 80 HB3 -0.36 0.01 0.05 -0.04 1.41 1.07 2fg8H1 LEU 81 H -0.34 0.17 0.13 -0.55 8.37 7.79 2fg8H1 LEU 81 HA -0.17 0.14 0.84 -0.75 4.35 4.41 2fg8H1 LEU 81 HB2 -0.11 0.07 -0.04 -0.04 1.64 1.52 2fg8H1 LEU 81 HB3 -0.09 -0.03 0.12 -0.04 1.64 1.59 2fg8H1 LEU 81 HG -0.04 0.01 -0.05 -0.04 1.64 1.52 2fg8H1 LEU 81 HD13 -0.04 0.01 0.03 -0.04 0.93 0.88 2fg8H1 LEU 81 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 2fg8H1 PHE 82 H -0.07 0.16 0.04 -0.55 8.34 7.92 2fg8H1 PHE 82 HA -0.02 0.10 0.70 -0.75 4.62 4.65 2fg8H1 PHE 82 HB2 -0.02 -0.01 0.06 -0.04 3.15 3.14 2fg8H1 PHE 82 HB3 -0.04 0.10 -0.01 -0.04 3.06 3.07 2fg8H1 PHE 82 HD2 -0.04 0.03 -0.03 -0.04 7.28 7.20 2fg8H1 PHE 82 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.25 2fg8H1 PHE 82 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 2fg8H1 GLN 83 H 0.15 0.16 0.18 -0.55 8.47 8.40 2fg8H1 GLN 83 HA 0.06 0.16 0.79 -0.75 4.36 4.61 2fg8H1 GLN 83 HB2 0.05 0.01 0.06 -0.04 2.15 2.22 2fg8H1 GLN 83 HB3 0.04 0.11 0.05 -0.04 2.02 2.18 2fg8H1 GLN 83 HG2 0.02 0.00 -0.01 -0.04 2.40 2.38 2fg8H1 GLN 83 HG3 0.03 -0.05 0.07 -0.04 2.39 2.40 2fg8H1 GLN 83 HE21 -0.01 -0.01 -0.24 -0.04 6.97 6.68 2fg8H1 GLN 83 HE22 0.00 0.01 -0.14 -0.04 7.69 7.52 2fg8H1 ASP 84 H 0.03 0.09 0.12 -0.55 8.40 8.09 2fg8H1 ASP 84 HA 0.01 0.07 0.45 -0.75 4.63 4.40 2fg8H1 ASP 84 HB2 0.03 -0.02 0.09 -0.04 2.71 2.76 2fg8H1 ASP 84 HB3 0.03 0.04 -0.11 -0.04 2.70 2.62 2fg8H1 ILE 85 H 0.00 0.14 0.11 -0.55 8.25 7.95 2fg8H1 ILE 85 HA 0.05 0.14 0.80 -0.75 4.18 4.41 2fg8H1 ILE 85 HB -0.08 -0.04 0.13 -0.04 1.89 1.87 2fg8H1 ILE 85 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.38 2fg8H1 ILE 85 HG13 -0.04 0.02 -0.03 -0.04 1.21 1.11 2fg8H1 ILE 85 HG23 0.07 0.04 -0.22 -0.04 0.93 0.77 2fg8H1 ILE 85 HD13 -0.16 -0.00 -0.01 -0.04 0.88 0.67 2fg8H1 LYS 86 H 0.08 0.16 0.07 -0.55 8.42 8.18 2fg8H1 LYS 86 HA 0.08 -0.03 0.36 -0.75 4.32 3.99 2fg8H1 LYS 86 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 2fg8H1 LYS 86 HB3 0.07 -0.02 0.07 -0.04 1.79 1.86 2fg8H1 LYS 86 HG2 0.04 0.34 -0.19 -0.04 1.46 1.62 2fg8H1 LYS 86 HG3 0.04 -0.07 0.01 -0.04 1.46 1.40 2fg8H1 LYS 86 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.61 2fg8H1 LYS 86 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.59 2fg8H1 LYS 86 HE2 0.01 0.09 -0.07 -0.04 2.99 2.98 2fg8H1 LYS 86 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2fg8H1 LYS 87 H 0.08 0.02 0.15 -0.55 8.42 8.12 2fg8H1 LYS 87 HA -0.00 0.09 0.41 -0.75 4.32 4.06 2fg8H1 LYS 87 HB2 -0.07 0.03 0.08 -0.04 1.87 1.86 2fg8H1 LYS 87 HB3 0.07 -0.04 0.12 -0.04 1.79 1.90 2fg8H1 LYS 87 HG2 0.01 -0.11 0.04 -0.04 1.46 1.37 2fg8H1 LYS 87 HG3 -0.03 0.23 -0.23 -0.04 1.46 1.39 2fg8H1 LYS 87 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 2fg8H1 LYS 87 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2fg8H1 LYS 87 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2fg8H1 LYS 87 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2fg8H1 PRO 88 HA 0.04 0.03 0.37 -0.51 4.44 4.37 2fg8H1 PRO 88 HB2 0.10 0.14 0.03 -0.04 2.28 2.50 2fg8H1 PRO 88 HB3 0.35 -0.04 0.15 -0.04 2.02 2.45 2fg8H1 PRO 88 HG2 -0.23 0.06 0.02 -0.04 2.03 1.84 2fg8H1 PRO 88 HG3 -0.23 0.02 -0.15 -0.04 2.03 1.63 2fg8H1 PRO 88 HD2 -0.36 0.08 0.13 -0.04 3.68 3.49 2fg8H1 PRO 88 HD3 -1.02 0.14 0.15 -0.04 3.65 2.88 2fg8H1 ALA 89 H 0.18 0.09 0.14 -0.55 8.40 8.26 2fg8H1 ALA 89 HA -0.04 0.13 0.42 -0.75 4.34 4.09 2fg8H1 ALA 89 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 2fg8H1 GLU 90 H -0.43 0.10 -0.27 -0.55 8.60 7.46 2fg8H1 GLU 90 HA -0.46 0.19 0.70 -0.75 4.29 3.97 2fg8H1 GLU 90 HB2 -1.81 -0.07 -0.17 -0.04 2.09 -0.00 2fg8H1 GLU 90 HB3 -1.49 0.05 -0.22 -0.04 1.99 0.29 2fg8H1 GLU 90 HG2 -0.52 0.07 0.04 -0.04 2.34 1.89 2fg8H1 GLU 90 HG3 -0.42 0.01 0.15 -0.04 2.34 2.04 2fg8H1 ASP 91 H -0.44 0.10 0.13 -0.55 8.40 7.65 2fg8H1 ASP 91 HA -0.20 0.19 0.70 -0.75 4.63 4.56 2fg8H1 ASP 91 HB2 -0.19 -0.03 0.09 -0.04 2.71 2.53 2fg8H1 ASP 91 HB3 -0.11 0.01 0.02 -0.04 2.70 2.58 2fg8H1 GLU 92 H -0.55 0.09 0.10 -0.55 8.60 7.69 2fg8H1 GLU 92 HA -0.53 0.19 0.81 -0.75 4.29 4.00 2fg8H1 GLU 92 HB2 -0.23 -0.02 0.10 -0.04 2.09 1.90 2fg8H1 GLU 92 HB3 -0.18 -0.05 -0.01 -0.04 1.99 1.71 2fg8H1 GLU 92 HG2 0.16 0.04 0.02 -0.04 2.34 2.52 2fg8H1 GLU 92 HG3 -0.05 0.04 -0.26 -0.04 2.34 2.03 2fg8H1 TRP 93 H -2.13 0.21 0.03 -0.55 7.97 5.54 2fg8H1 TRP 93 HA -0.31 0.25 0.89 -0.75 4.62 4.70 2fg8H1 TRP 93 HB2 -0.53 0.05 -0.03 -0.04 3.23 2.68 2fg8H1 TRP 93 HB3 -0.13 -0.03 0.06 -0.04 3.23 3.09 2fg8H1 TRP 93 HD1 -0.41 0.05 -0.20 -0.04 7.22 6.62 2fg8H1 TRP 93 HE1 -0.11 0.06 -0.32 -0.04 10.20 9.79 2fg8H1 TRP 93 HE3 -0.12 -0.00 -0.07 -0.04 7.59 7.36 2fg8H1 TRP 93 HZ2 -0.15 0.05 0.02 -0.04 7.44 7.33 2fg8H1 TRP 93 HZ3 -0.11 0.01 -0.06 -0.04 7.13 6.93 2fg8H1 TRP 93 HH2 -0.13 -0.14 0.03 -0.04 7.19 6.91 2fg8H1 GLY 94 H -0.17 0.04 -0.18 -0.55 8.43 7.58 2fg8H1 GLY 94 HA2 0.10 0.03 0.27 -0.51 4.01 3.90 2fg8H1 GLY 94 HA3 0.10 0.03 0.43 -0.51 4.01 4.06 2fg8H1 LYS 95 H 0.17 0.07 0.20 -0.55 8.42 8.30 2fg8H1 LYS 95 HA 0.31 0.27 0.82 -0.75 4.32 4.96 2fg8H1 LYS 95 HB2 0.12 -0.06 0.08 -0.04 1.87 1.98 2fg8H1 LYS 95 HB3 0.14 0.00 0.16 -0.04 1.79 2.05 2fg8H1 LYS 95 HG2 0.13 0.07 -0.14 -0.04 1.46 1.47 2fg8H1 LYS 95 HG3 0.09 -0.01 0.02 -0.04 1.46 1.52 2fg8H1 LYS 95 HD2 0.06 0.01 0.02 -0.04 1.69 1.73 2fg8H1 LYS 95 HD3 0.09 0.03 0.03 -0.04 1.68 1.79 2fg8H1 LYS 95 HE2 0.06 0.03 -0.02 -0.04 2.99 3.03 2fg8H1 LYS 95 HE3 0.05 -0.00 0.00 -0.04 2.99 3.00 2fg8H1 THR 96 H 0.26 0.20 0.15 -0.55 8.28 8.34 2fg8H1 THR 96 HA 0.21 0.06 0.33 -0.75 4.39 4.24 2fg8H1 THR 96 HB 0.01 0.05 0.15 -0.04 4.32 4.49 2fg8H1 THR 96 HG23 -0.14 0.01 -0.10 -0.04 1.22 0.95 2fg8H1 PRO 97 HA -0.01 0.07 0.39 -0.51 4.44 4.38 2fg8H1 PRO 97 HB2 0.04 0.01 -0.04 -0.04 2.28 2.25 2fg8H1 PRO 97 HB3 -0.00 0.09 0.01 -0.04 2.02 2.08 2fg8H1 PRO 97 HG2 -0.01 0.12 -0.01 -0.04 2.03 2.09 2fg8H1 PRO 97 HG3 -0.08 0.08 -0.01 -0.04 2.03 1.97 2fg8H1 PRO 97 HD2 0.08 0.00 -0.09 -0.04 3.68 3.63 2fg8H1 PRO 97 HD3 0.02 0.08 0.12 -0.04 3.65 3.83 2fg8H1 ASP 98 H 0.14 0.15 -0.35 -0.55 8.40 7.79 2fg8H1 ASP 98 HA 0.11 0.04 0.48 -0.75 4.63 4.50 2fg8H1 ASP 98 HB2 0.19 0.24 0.24 -0.04 2.71 3.34 2fg8H1 ASP 98 HB3 0.13 0.02 0.03 -0.04 2.70 2.83 2fg8H1 ALA 99 H 0.30 0.62 0.00 -0.55 8.40 8.78 2fg8H1 ALA 99 HA 0.20 0.02 0.41 -0.75 4.34 4.21 2fg8H1 ALA 99 HB3 0.44 0.02 0.00 -0.04 1.41 1.83 2fg8H1 MET 100 H 0.18 0.72 -0.12 -0.55 8.47 8.70 2fg8H1 MET 100 HA 0.31 0.01 0.44 -0.75 4.52 4.52 2fg8H1 MET 100 HB2 0.06 0.10 0.13 -0.04 2.15 2.40 2fg8H1 MET 100 HB3 0.08 -0.01 -0.05 -0.04 2.03 2.00 2fg8H1 MET 100 HG2 -0.01 0.01 -0.01 -0.04 2.63 2.58 2fg8H1 MET 100 HG3 -0.07 -0.02 -0.08 -0.04 2.56 2.34 2fg8H1 MET 100 HE3 -0.70 0.01 -0.04 -0.04 2.10 1.32 2fg8H1 LYS 101 H 0.10 0.55 -0.10 -0.55 8.42 8.43 2fg8H1 LYS 101 HA 0.08 -0.02 0.41 -0.75 4.32 4.04 2fg8H1 LYS 101 HB2 0.09 0.13 0.15 -0.04 1.87 2.20 2fg8H1 LYS 101 HB3 0.06 -0.06 0.04 -0.04 1.79 1.79 2fg8H1 LYS 101 HG2 0.06 -0.07 0.07 -0.04 1.46 1.47 2fg8H1 LYS 101 HG3 0.07 0.40 0.18 -0.04 1.46 2.07 2fg8H1 LYS 101 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 2fg8H1 LYS 101 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 2fg8H1 LYS 101 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2fg8H1 LYS 101 HE3 0.06 -0.00 -0.06 -0.04 2.99 2.94 2fg8H1 ALA 102 H 0.12 0.49 -0.33 -0.55 8.40 8.13 2fg8H1 ALA 102 HA 0.09 -0.00 0.40 -0.75 4.34 4.07 2fg8H1 ALA 102 HB3 0.12 0.05 0.10 -0.04 1.41 1.64 2fg8H1 ALA 103 H 0.07 0.55 -0.04 -0.55 8.40 8.44 2fg8H1 ALA 103 HA -0.04 -0.01 0.41 -0.75 4.34 3.94 2fg8H1 ALA 103 HB3 0.39 0.02 0.10 -0.04 1.41 1.88 2fg8H1 MET 104 H 0.13 0.74 -0.07 -0.55 8.47 8.72 2fg8H1 MET 104 HA 0.10 -0.02 0.38 -0.75 4.52 4.23 2fg8H1 MET 104 HB2 0.09 0.00 0.07 -0.04 2.15 2.27 2fg8H1 MET 104 HB3 0.07 0.12 0.18 -0.04 2.03 2.36 2fg8H1 MET 104 HG2 0.05 0.00 -0.05 -0.04 2.63 2.59 2fg8H1 MET 104 HG3 0.05 -0.05 -0.30 -0.04 2.56 2.21 2fg8H1 MET 104 HE3 0.03 -0.00 -0.08 -0.04 2.10 2.01 2fg8H1 ALA 105 H 0.06 0.62 -0.13 -0.55 8.40 8.39 2fg8H1 ALA 105 HA 0.04 -0.04 0.40 -0.75 4.34 3.98 2fg8H1 ALA 105 HB3 0.04 0.05 0.13 -0.04 1.41 1.58 2fg8H1 LEU 106 H 0.01 0.56 -0.14 -0.55 8.37 8.26 2fg8H1 LEU 106 HA -0.02 -0.03 0.39 -0.75 4.35 3.94 2fg8H1 LEU 106 HB2 -0.14 0.01 0.11 -0.04 1.64 1.58 2fg8H1 LEU 106 HB3 -0.10 0.14 0.21 -0.04 1.64 1.86 2fg8H1 LEU 106 HG -0.11 -0.02 -0.24 -0.04 1.64 1.23 2fg8H1 LEU 106 HD13 -0.09 -0.02 0.05 -0.04 0.93 0.83 2fg8H1 LEU 106 HD23 -0.61 -0.02 0.00 -0.04 0.89 0.22 2fg8H1 GLU 107 H 0.06 0.72 -0.09 -0.55 8.60 8.73 2fg8H1 GLU 107 HA 0.04 -0.01 0.48 -0.75 4.29 4.05 2fg8H1 GLU 107 HB2 0.07 0.17 0.18 -0.04 2.09 2.47 2fg8H1 GLU 107 HB3 0.07 -0.08 0.03 -0.04 1.99 1.96 2fg8H1 GLU 107 HG2 0.17 0.20 0.03 -0.04 2.34 2.70 2fg8H1 GLU 107 HG3 0.11 -0.04 -0.06 -0.04 2.34 2.32 2fg8H1 LYS 108 H 0.04 0.62 -0.04 -0.55 8.42 8.48 2fg8H1 LYS 108 HA 0.04 -0.01 0.47 -0.75 4.32 4.07 2fg8H1 LYS 108 HB2 0.03 0.16 0.18 -0.04 1.87 2.20 2fg8H1 LYS 108 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 2fg8H1 LYS 108 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2fg8H1 LYS 108 HG3 0.04 0.15 0.01 -0.04 1.46 1.61 2fg8H1 LYS 108 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 2fg8H1 LYS 108 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2fg8H1 LYS 108 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2fg8H1 LYS 108 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2fg8H1 LYS 109 H 0.02 0.58 -0.11 -0.55 8.42 8.36 2fg8H1 LYS 109 HA 0.03 0.02 0.46 -0.75 4.32 4.07 2fg8H1 LYS 109 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 2fg8H1 LYS 109 HB3 0.01 0.17 0.15 -0.04 1.79 2.08 2fg8H1 LYS 109 HG2 0.03 -0.05 -0.16 -0.04 1.46 1.25 2fg8H1 LYS 109 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 2fg8H1 LYS 109 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2fg8H1 LYS 109 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2fg8H1 LYS 109 HE2 -0.00 0.12 0.03 -0.04 2.99 3.10 2fg8H1 LYS 109 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 2fg8H1 LEU 110 H 0.03 0.42 -0.28 -0.55 8.37 7.98 2fg8H1 LEU 110 HA 0.07 0.01 0.46 -0.75 4.35 4.14 2fg8H1 LEU 110 HB2 -0.01 0.26 0.24 -0.04 1.64 2.08 2fg8H1 LEU 110 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 2fg8H1 LEU 110 HG -0.05 -0.06 0.01 -0.04 1.64 1.51 2fg8H1 LEU 110 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 2fg8H1 LEU 110 HD23 -0.38 -0.00 -0.03 -0.04 0.89 0.44 2fg8H1 ASN 111 H 0.06 0.61 -0.05 -0.55 8.53 8.60 2fg8H1 ASN 111 HA 0.09 0.00 0.47 -0.75 4.76 4.57 2fg8H1 ASN 111 HB2 0.06 0.09 0.11 -0.04 2.88 3.10 2fg8H1 ASN 111 HB3 0.05 0.09 0.16 -0.04 2.79 3.05 2fg8H1 ASN 111 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 2fg8H1 ASN 111 HD22 0.03 0.04 -0.03 -0.04 7.74 7.73 2fg8H1 GLN 112 H 0.05 0.62 -0.16 -0.55 8.47 8.43 2fg8H1 GLN 112 HA 0.04 -0.00 0.40 -0.75 4.36 4.04 2fg8H1 GLN 112 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 2fg8H1 GLN 112 HB3 0.03 0.13 0.10 -0.04 2.02 2.24 2fg8H1 GLN 112 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 2fg8H1 GLN 112 HG3 0.03 -0.04 -0.05 -0.04 2.39 2.29 2fg8H1 GLN 112 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 2fg8H1 GLN 112 HE22 0.03 -0.05 0.06 -0.04 7.69 7.69 2fg8H1 ALA 113 H 0.06 0.38 -0.41 -0.55 8.40 7.89 2fg8H1 ALA 113 HA 0.04 0.03 0.49 -0.75 4.34 4.15 2fg8H1 ALA 113 HB3 0.08 0.06 0.12 -0.04 1.41 1.62 2fg8H1 LEU 114 H 0.08 0.48 -0.13 -0.55 8.37 8.25 2fg8H1 LEU 114 HA 0.01 0.01 0.44 -0.75 4.35 4.06 2fg8H1 LEU 114 HB2 0.08 0.15 0.19 -0.04 1.64 2.02 2fg8H1 LEU 114 HB3 0.06 -0.07 -0.01 -0.04 1.64 1.58 2fg8H1 LEU 114 HG 0.13 0.19 0.09 -0.04 1.64 2.01 2fg8H1 LEU 114 HD13 0.26 -0.03 -0.09 -0.04 0.93 1.03 2fg8H1 LEU 114 HD23 -0.28 -0.02 -0.01 -0.04 0.89 0.54 2fg8H1 LEU 115 H 0.05 0.74 -0.05 -0.55 8.37 8.56 2fg8H1 LEU 115 HA 0.05 -0.00 0.42 -0.75 4.35 4.06 2fg8H1 LEU 115 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 2fg8H1 LEU 115 HB3 0.03 -0.04 0.01 -0.04 1.64 1.59 2fg8H1 LEU 115 HG 0.03 0.17 0.03 -0.04 1.64 1.83 2fg8H1 LEU 115 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2fg8H1 LEU 115 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 2fg8H1 ASP 116 H 0.05 0.48 -0.38 -0.55 8.40 7.99 2fg8H1 ASP 116 HA 0.04 0.02 0.49 -0.75 4.63 4.42 2fg8H1 ASP 116 HB2 0.03 0.14 0.24 -0.04 2.71 3.08 2fg8H1 ASP 116 HB3 0.02 -0.08 0.01 -0.04 2.70 2.62 2fg8H1 LEU 117 H 0.04 0.72 -0.02 -0.55 8.37 8.57 2fg8H1 LEU 117 HA 0.01 -0.03 0.37 -0.75 4.35 3.94 2fg8H1 LEU 117 HB2 0.01 0.20 0.16 -0.04 1.64 1.96 2fg8H1 LEU 117 HB3 0.03 0.06 0.02 -0.04 1.64 1.71 2fg8H1 LEU 117 HG -0.01 -0.01 -0.04 -0.04 1.64 1.53 2fg8H1 LEU 117 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 2fg8H1 LEU 117 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.81 2fg8H1 HIS 118 H 0.14 0.58 -0.33 -0.55 8.41 8.25 2fg8H1 HIS 118 HA 0.04 -0.00 0.42 -0.75 4.63 4.33 2fg8H1 HIS 118 HB2 0.04 0.07 0.08 -0.04 3.26 3.41 2fg8H1 HIS 118 HB3 0.03 0.12 0.13 -0.04 3.20 3.43 2fg8H1 HIS 118 HD2 0.06 0.05 0.05 -0.04 6.97 7.09 2fg8H1 HIS 118 HE1 0.02 0.00 -0.07 -0.04 7.75 7.67 2fg8H1 ALA 119 H 0.14 0.61 -0.07 -0.55 8.40 8.53 2fg8H1 ALA 119 HA 0.10 -0.01 0.41 -0.75 4.34 4.09 2fg8H1 ALA 119 HB3 0.05 0.05 0.15 -0.04 1.41 1.63 2fg8H1 LEU 120 H 0.02 0.66 -0.20 -0.55 8.37 8.30 2fg8H1 LEU 120 HA -0.01 0.00 0.44 -0.75 4.35 4.03 2fg8H1 LEU 120 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2fg8H1 LEU 120 HB3 -0.02 0.14 0.13 -0.04 1.64 1.85 2fg8H1 LEU 120 HG -0.05 -0.07 -0.22 -0.04 1.64 1.25 2fg8H1 LEU 120 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2fg8H1 LEU 120 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 2fg8H1 GLY 121 H -0.05 0.61 -0.19 -0.55 8.43 8.26 2fg8H1 GLY 121 HA2 -0.06 -0.08 0.36 -0.51 4.01 3.72 2fg8H1 GLY 121 HA3 -0.10 0.05 0.33 -0.51 4.01 3.78 2fg8H1 SER 122 H -0.08 0.43 -0.43 -0.55 8.46 7.83 2fg8H1 SER 122 HA -0.05 -0.01 0.54 -0.75 4.49 4.21 2fg8H1 SER 122 HB2 0.00 0.15 0.19 -0.04 3.95 4.24 2fg8H1 SER 122 HB3 0.00 -0.03 0.03 -0.04 3.93 3.88 2fg8H1 ALA 123 H -0.02 0.53 0.07 -0.55 8.40 8.44 2fg8H1 ALA 123 HA -0.01 0.02 0.43 -0.75 4.34 4.03 2fg8H1 ALA 123 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 2fg8H1 ARG 124 H -0.03 0.61 -0.11 -0.55 8.46 8.38 2fg8H1 ARG 124 HA -0.03 0.06 0.46 -0.75 4.34 4.07 2fg8H1 ARG 124 HB2 -0.05 0.04 0.02 -0.04 1.90 1.88 2fg8H1 ARG 124 HB3 -0.05 -0.06 0.14 -0.04 1.80 1.79 2fg8H1 ARG 124 HG2 -0.05 0.11 0.02 -0.04 1.67 1.71 2fg8H1 ARG 124 HG3 -0.08 -0.25 0.04 -0.04 1.67 1.34 2fg8H1 ARG 124 HD2 -0.05 -0.13 0.03 -0.04 3.22 3.03 2fg8H1 ARG 124 HD3 -0.04 0.09 0.04 -0.04 3.22 3.27 2fg8H1 THR 125 H -0.02 0.39 -1.21 -0.55 8.28 6.89 2fg8H1 THR 125 HA -0.01 0.01 0.39 -0.75 4.39 4.03 2fg8H1 THR 125 HB -0.00 0.08 0.01 -0.04 4.32 4.37 2fg8H1 THR 125 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 2fg8H1 ASP 126 H -0.02 0.75 0.08 -0.55 8.40 8.66 2fg8H1 ASP 126 HA 0.03 0.25 0.92 -0.75 4.63 5.07 2fg8H1 ASP 126 HB2 -0.00 0.06 -0.00 -0.04 2.71 2.73 2fg8H1 ASP 126 HB3 0.00 -0.09 0.27 -0.04 2.70 2.84 2fg8H1 PRO 127 HA 0.02 0.04 0.39 -0.51 4.44 4.38 2fg8H1 PRO 127 HB2 0.05 0.03 0.00 -0.04 2.28 2.32 2fg8H1 PRO 127 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2fg8H1 PRO 127 HG2 0.07 -0.07 0.13 -0.04 2.03 2.13 2fg8H1 PRO 127 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 2fg8H1 PRO 127 HD2 0.04 0.20 0.30 -0.04 3.68 4.19 2fg8H1 PRO 127 HD3 0.03 0.23 -0.02 -0.04 3.65 3.85 2fg8H1 HIS 128 H 0.16 0.21 -0.11 -0.55 8.41 8.13 2fg8H1 HIS 128 HA 0.06 0.07 0.40 -0.75 4.63 4.41 2fg8H1 HIS 128 HB2 0.03 0.06 0.11 -0.04 3.26 3.41 2fg8H1 HIS 128 HB3 0.03 0.00 0.09 -0.04 3.20 3.27 2fg8H1 HIS 128 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 2fg8H1 HIS 128 HE1 -0.06 0.01 -0.05 -0.04 7.75 7.60 2fg8H1 LEU 129 H 0.18 0.17 -0.15 -0.55 8.37 8.02 2fg8H1 LEU 129 HA 0.17 0.05 0.38 -0.75 4.35 4.20 2fg8H1 LEU 129 HB2 0.15 0.01 0.09 -0.04 1.64 1.85 2fg8H1 LEU 129 HB3 0.06 0.12 0.15 -0.04 1.64 1.93 2fg8H1 LEU 129 HG 0.11 -0.06 -0.20 -0.04 1.64 1.45 2fg8H1 LEU 129 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 2fg8H1 LEU 129 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2fg8H1 CYS 130 H 0.01 0.51 -0.10 -0.55 8.50 8.37 2fg8H1 CYS 130 HA -0.07 -0.01 0.38 -0.75 4.58 4.12 2fg8H1 CYS 130 HB2 -0.03 0.09 0.09 -0.04 2.97 3.08 2fg8H1 CYS 130 HB3 -0.05 -0.03 -0.04 -0.04 2.97 2.81 2fg8H1 ASP 131 H 0.06 0.62 -0.18 -0.55 8.40 8.35 2fg8H1 ASP 131 HA 0.07 -0.02 0.41 -0.75 4.63 4.34 2fg8H1 ASP 131 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 2fg8H1 ASP 131 HB3 -0.03 0.17 0.23 -0.04 2.70 3.02 2fg8H1 PHE 132 H 0.15 0.68 -0.02 -0.55 8.34 8.60 2fg8H1 PHE 132 HA 0.11 -0.03 0.39 -0.75 4.62 4.34 2fg8H1 PHE 132 HB2 -0.07 0.02 0.11 -0.04 3.15 3.17 2fg8H1 PHE 132 HB3 0.07 0.12 0.21 -0.04 3.06 3.42 2fg8H1 PHE 132 HD2 0.12 0.02 -0.13 -0.04 7.28 7.25 2fg8H1 PHE 132 HE2 0.05 0.00 -0.08 -0.04 7.38 7.31 2fg8H1 PHE 132 HZ 0.16 0.02 -0.30 -0.04 7.32 7.16 2fg8H1 LEU 133 H 0.32 0.64 -0.19 -0.55 8.37 8.60 2fg8H1 LEU 133 HA 0.30 0.01 0.38 -0.75 4.35 4.28 2fg8H1 LEU 133 HB2 0.27 0.18 0.14 -0.04 1.64 2.18 2fg8H1 LEU 133 HB3 0.23 -0.06 -0.04 -0.04 1.64 1.73 2fg8H1 LEU 133 HG 0.04 -0.06 0.01 -0.04 1.64 1.58 2fg8H1 LEU 133 HD13 0.23 0.01 -0.08 -0.04 0.93 1.05 2fg8H1 LEU 133 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.82 2fg8H1 GLU 134 H 0.14 0.51 -0.19 -0.55 8.60 8.51 2fg8H1 GLU 134 HA 0.04 -0.09 0.55 -0.75 4.29 4.03 2fg8H1 GLU 134 HB2 0.04 0.12 0.21 -0.04 2.09 2.43 2fg8H1 GLU 134 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 2fg8H1 GLU 134 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 2fg8H1 GLU 134 HG3 0.18 0.14 0.08 -0.04 2.34 2.70 2fg8H1 THR 135 H -0.06 0.69 0.04 -0.55 8.28 8.40 2fg8H1 THR 135 HA -0.18 0.02 0.43 -0.75 4.39 3.92 2fg8H1 THR 135 HB -0.42 0.04 0.14 -0.04 4.32 4.05 2fg8H1 THR 135 HG23 -0.63 -0.01 -0.11 -0.04 1.22 0.43 2fg8H1 HIS 136 H -0.23 0.53 -0.01 -0.55 8.41 8.15 2fg8H1 HIS 136 HA -0.29 0.19 0.86 -0.75 4.63 4.63 2fg8H1 HIS 136 HB2 -0.72 0.07 0.05 -0.04 3.26 2.63 2fg8H1 HIS 136 HB3 -0.67 -0.02 0.17 -0.04 3.20 2.63 2fg8H1 HIS 136 HD2 -0.65 0.08 0.09 -0.04 6.97 6.45 2fg8H1 HIS 136 HE1 -0.09 -0.00 -0.03 -0.04 7.75 7.58 2fg8H1 PHE 137 H 0.04 0.21 -0.31 -0.55 8.34 7.72 2fg8H1 PHE 137 HA 0.02 0.14 0.84 -0.75 4.62 4.87 2fg8H1 PHE 137 HB2 0.02 0.18 0.15 -0.04 3.15 3.45 2fg8H1 PHE 137 HB3 0.07 -0.07 -0.04 -0.04 3.06 2.98 2fg8H1 PHE 137 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.10 2fg8H1 PHE 137 HE2 -0.23 -0.05 -0.06 -0.04 7.38 7.00 2fg8H1 PHE 137 HZ -0.07 0.14 0.04 -0.04 7.32 7.38 2fg8H1 LEU 138 H 0.15 0.63 0.26 -0.55 8.37 8.87 2fg8H1 LEU 138 HA 0.09 0.02 0.39 -0.75 4.35 4.09 2fg8H1 LEU 138 HB2 0.01 0.07 0.20 -0.04 1.64 1.87 2fg8H1 LEU 138 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2fg8H1 LEU 138 HG 0.07 0.20 -0.16 -0.04 1.64 1.71 2fg8H1 LEU 138 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 2fg8H1 LEU 138 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2fg8H1 ASP 139 H -0.00 0.28 -0.11 -0.55 8.40 8.02 2fg8H1 ASP 139 HA -0.01 0.04 0.46 -0.75 4.63 4.37 2fg8H1 ASP 139 HB2 -0.03 0.07 0.11 -0.04 2.71 2.81 2fg8H1 ASP 139 HB3 -0.04 0.07 0.04 -0.04 2.70 2.73 2fg8H1 GLU 140 H -0.02 0.14 -0.27 -0.55 8.60 7.91 2fg8H1 GLU 140 HA -0.03 0.02 0.38 -0.75 4.29 3.91 2fg8H1 GLU 140 HB2 -0.08 0.02 0.02 -0.04 2.09 2.01 2fg8H1 GLU 140 HB3 -0.01 0.14 0.06 -0.04 1.99 2.13 2fg8H1 GLU 140 HG2 0.03 -0.01 -0.19 -0.04 2.34 2.13 2fg8H1 GLU 140 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.23 2fg8H1 GLU 141 H 0.07 0.54 -0.31 -0.55 8.60 8.35 2fg8H1 GLU 141 HA 0.05 0.04 0.53 -0.75 4.29 4.16 2fg8H1 GLU 141 HB2 0.08 0.14 0.13 -0.04 2.09 2.41 2fg8H1 GLU 141 HB3 0.07 -0.06 -0.02 -0.04 1.99 1.95 2fg8H1 GLU 141 HG2 0.19 0.08 -0.03 -0.04 2.34 2.55 2fg8H1 GLU 141 HG3 0.16 -0.03 -0.06 -0.04 2.34 2.37 2fg8H1 VAL 142 H 0.02 0.50 0.05 -0.55 8.24 8.26 2fg8H1 VAL 142 HA 0.02 0.01 0.41 -0.75 4.13 3.81 2fg8H1 VAL 142 HB 0.00 0.07 0.20 -0.04 2.12 2.35 2fg8H1 VAL 142 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 2fg8H1 VAL 142 HG23 0.01 0.01 0.06 -0.04 0.95 0.98 2fg8H1 LYS 143 H -0.00 0.64 -0.14 -0.55 8.42 8.36 2fg8H1 LYS 143 HA -0.01 0.02 0.42 -0.75 4.32 3.99 2fg8H1 LYS 143 HB2 -0.02 0.15 0.14 -0.04 1.87 2.10 2fg8H1 LYS 143 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.68 2fg8H1 LYS 143 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 2fg8H1 LYS 143 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 2fg8H1 LYS 143 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 2fg8H1 LYS 143 HD3 -0.03 0.02 -0.14 -0.04 1.68 1.49 2fg8H1 LYS 143 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 2fg8H1 LYS 143 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2fg8H1 LEU 144 H -0.00 0.52 -0.12 -0.55 8.37 8.22 2fg8H1 LEU 144 HA -0.02 0.01 0.43 -0.75 4.35 4.01 2fg8H1 LEU 144 HB2 -0.02 0.11 0.18 -0.04 1.64 1.86 2fg8H1 LEU 144 HB3 0.02 0.07 0.19 -0.04 1.64 1.87 2fg8H1 LEU 144 HG 0.03 -0.04 -0.17 -0.04 1.64 1.42 2fg8H1 LEU 144 HD13 -0.08 -0.02 0.06 -0.04 0.93 0.85 2fg8H1 LEU 144 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 2fg8H1 ILE 145 H 0.02 0.67 -0.14 -0.55 8.25 8.25 2fg8H1 ILE 145 HA 0.04 -0.00 0.48 -0.75 4.18 3.94 2fg8H1 ILE 145 HB 0.02 0.13 0.13 -0.04 1.89 2.13 2fg8H1 ILE 145 HG12 0.05 -0.04 0.00 -0.04 1.49 1.46 2fg8H1 ILE 145 HG13 0.04 0.05 0.05 -0.04 1.21 1.31 2fg8H1 ILE 145 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.82 2fg8H1 ILE 145 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 2fg8H1 LYS 146 H -0.00 0.50 -0.22 -0.55 8.42 8.15 2fg8H1 LYS 146 HA -0.01 -0.01 0.42 -0.75 4.32 3.97 2fg8H1 LYS 146 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 2fg8H1 LYS 146 HB3 -0.02 0.20 0.24 -0.04 1.79 2.17 2fg8H1 LYS 146 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2fg8H1 LYS 146 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.15 2fg8H1 LYS 146 HD2 -0.01 -0.08 0.07 -0.04 1.69 1.63 2fg8H1 LYS 146 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2fg8H1 LYS 146 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2fg8H1 LYS 146 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2fg8H1 LYS 147 H -0.03 0.63 -0.09 -0.55 8.42 8.38 2fg8H1 LYS 147 HA -0.13 -0.01 0.39 -0.75 4.32 3.82 2fg8H1 LYS 147 HB2 -0.06 0.06 0.13 -0.04 1.87 1.96 2fg8H1 LYS 147 HB3 -0.04 0.20 0.21 -0.04 1.79 2.12 2fg8H1 LYS 147 HG2 0.03 0.00 -0.01 -0.04 1.46 1.43 2fg8H1 LYS 147 HG3 -0.40 -0.07 -0.16 -0.04 1.46 0.80 2fg8H1 LYS 147 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 2fg8H1 LYS 147 HD3 0.03 0.03 -0.00 -0.04 1.68 1.70 2fg8H1 LYS 147 HE2 -0.22 -0.07 0.06 -0.04 2.99 2.72 2fg8H1 LYS 147 HE3 -0.09 -0.01 0.06 -0.04 2.99 2.91 2fg8H1 MET 148 H -0.02 0.54 -0.17 -0.55 8.47 8.28 2fg8H1 MET 148 HA -0.03 -0.01 0.47 -0.75 4.52 4.20 2fg8H1 MET 148 HB2 0.06 0.13 0.17 -0.04 2.15 2.46 2fg8H1 MET 148 HB3 0.10 -0.07 0.01 -0.04 2.03 2.03 2fg8H1 MET 148 HG2 0.27 -0.06 0.03 -0.04 2.63 2.82 2fg8H1 MET 148 HG3 0.16 0.11 0.05 -0.04 2.56 2.84 2fg8H1 MET 148 HE3 0.27 -0.00 -0.06 -0.04 2.10 2.27 2fg8H1 GLY 149 H -0.01 0.57 -0.16 -0.55 8.43 8.29 2fg8H1 GLY 149 HA2 0.02 -0.02 0.46 -0.51 4.01 3.96 2fg8H1 GLY 149 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 2fg8H1 ASP 150 H -0.03 0.61 -0.14 -0.55 8.40 8.29 2fg8H1 ASP 150 HA 0.03 -0.00 0.40 -0.75 4.63 4.31 2fg8H1 ASP 150 HB2 -0.06 0.22 0.20 -0.04 2.71 3.02 2fg8H1 ASP 150 HB3 0.06 -0.05 -0.00 -0.04 2.70 2.67 2fg8H1 HIS 151 H -0.01 0.55 -0.09 -0.55 8.41 8.32 2fg8H1 HIS 151 HA 0.14 -0.00 0.38 -0.75 4.63 4.40 2fg8H1 HIS 151 HB2 -0.02 0.10 0.21 -0.04 3.26 3.51 2fg8H1 HIS 151 HB3 -0.10 -0.09 -0.01 -0.04 3.20 2.96 2fg8H1 HIS 151 HD2 0.15 -0.08 -0.06 -0.04 6.97 6.94 2fg8H1 HIS 151 HE1 0.01 0.02 -0.05 -0.04 7.75 7.70 2fg8H1 LEU 152 H 0.06 0.84 -0.05 -0.55 8.37 8.67 2fg8H1 LEU 152 HA -0.05 -0.08 0.36 -0.75 4.35 3.83 2fg8H1 LEU 152 HB2 0.02 0.22 0.23 -0.04 1.64 2.07 2fg8H1 LEU 152 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 2fg8H1 LEU 152 HG 0.03 -0.03 0.02 -0.04 1.64 1.61 2fg8H1 LEU 152 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 2fg8H1 LEU 152 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 2fg8H1 THR 153 H 0.02 0.65 -0.24 -0.55 8.28 8.16 2fg8H1 THR 153 HA 0.00 -0.01 0.43 -0.75 4.39 4.06 2fg8H1 THR 153 HB 0.03 0.16 0.19 -0.04 4.32 4.66 2fg8H1 THR 153 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 2fg8H1 ASN 154 H 0.04 0.56 -0.06 -0.55 8.53 8.52 2fg8H1 ASN 154 HA 0.05 0.02 0.55 -0.75 4.76 4.63 2fg8H1 ASN 154 HB2 0.17 0.12 0.21 -0.04 2.88 3.33 2fg8H1 ASN 154 HB3 0.19 -0.06 -0.00 -0.04 2.79 2.88 2fg8H1 ASN 154 HD21 0.10 -0.06 -0.02 -0.04 7.03 7.01 2fg8H1 ASN 154 HD22 0.17 0.23 -0.05 -0.04 7.74 8.04 2fg8H1 LEU 155 H -0.27 0.84 0.06 -0.55 8.37 8.46 2fg8H1 LEU 155 HA -0.33 -0.01 0.34 -0.75 4.35 3.59 2fg8H1 LEU 155 HB2 -0.24 0.13 0.10 -0.04 1.64 1.59 2fg8H1 LEU 155 HB3 -0.21 -0.07 -0.06 -0.04 1.64 1.25 2fg8H1 LEU 155 HG -1.45 0.08 -0.03 -0.04 1.64 0.20 2fg8H1 LEU 155 HD13 -0.33 -0.04 -0.21 -0.04 0.93 0.30 2fg8H1 LEU 155 HD23 -0.59 -0.02 -0.02 -0.04 0.89 0.22 2fg8H1 HIS 156 H 0.04 0.48 -0.44 -0.55 8.41 7.95 2fg8H1 HIS 156 HA -0.04 0.01 0.41 -0.75 4.63 4.26 2fg8H1 HIS 156 HB2 -0.03 0.03 0.10 -0.04 3.26 3.32 2fg8H1 HIS 156 HB3 -0.02 0.15 0.13 -0.04 3.20 3.41 2fg8H1 HIS 156 HD2 -0.01 -0.03 -0.00 -0.04 6.97 6.89 2fg8H1 HIS 156 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2fg8H1 ARG 157 H 0.07 0.40 -0.16 -0.55 8.46 8.21 2fg8H1 ARG 157 HA 0.10 0.01 0.53 -0.75 4.34 4.21 2fg8H1 ARG 157 HB2 0.07 0.05 0.18 -0.04 1.90 2.16 2fg8H1 ARG 157 HB3 0.05 0.11 0.22 -0.04 1.80 2.14 2fg8H1 ARG 157 HG2 0.04 -0.02 -0.08 -0.04 1.67 1.56 2fg8H1 ARG 157 HG3 0.05 -0.04 0.09 -0.04 1.67 1.72 2fg8H1 ARG 157 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 2fg8H1 ARG 157 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 2fg8H1 LEU 158 H -0.01 0.52 -0.31 -0.55 8.37 8.02 2fg8H1 LEU 158 HA 0.01 0.01 0.47 -0.75 4.35 4.08 2fg8H1 LEU 158 HB2 -0.03 0.19 0.11 -0.04 1.64 1.87 2fg8H1 LEU 158 HB3 0.01 -0.16 0.25 -0.04 1.64 1.69 2fg8H1 LEU 158 HG 0.08 -0.00 0.07 -0.04 1.64 1.75 2fg8H1 LEU 158 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 2fg8H1 LEU 158 HD23 0.06 -0.04 -0.13 -0.04 0.89 0.75 2fg8H1 GLY 159 H -0.06 0.14 -1.55 -0.55 8.43 6.42 2fg8H1 GLY 159 HA2 -0.20 0.03 0.25 -0.51 4.01 3.59 2fg8H1 GLY 159 HA3 -0.11 -0.05 0.34 -0.51 4.01 3.67 2fg8H1 GLY 160 H -0.05 0.30 0.15 -0.55 8.43 8.28 2fg8H1 GLY 160 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.77 2fg8H1 GLY 160 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 2fg8H1 PRO 161 HA -0.01 0.09 0.40 -0.51 4.44 4.41 2fg8H1 PRO 161 HB2 -0.00 0.03 0.11 -0.04 2.28 2.37 2fg8H1 PRO 161 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 2fg8H1 PRO 161 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 2fg8H1 PRO 161 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 2fg8H1 PRO 161 HD2 -0.00 0.16 0.45 -0.04 3.68 4.24 2fg8H1 PRO 161 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 2fg8H1 GLU 162 H -0.00 0.29 -0.31 -0.55 8.60 8.02 2fg8H1 GLU 162 HA 0.00 0.09 0.62 -0.75 4.29 4.25 2fg8H1 GLU 162 HB2 0.01 0.11 0.05 -0.04 2.09 2.21 2fg8H1 GLU 162 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 2fg8H1 GLU 162 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 2fg8H1 GLU 162 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 2fg8H1 ALA 163 H -0.00 0.40 -0.70 -0.55 8.40 7.55 2fg8H1 ALA 163 HA -0.01 0.56 0.61 -0.75 4.34 4.74 2fg8H1 ALA 163 HB3 -0.00 -0.02 0.17 -0.04 1.41 1.52 2fg8H1 GLY 164 H 0.02 0.18 0.08 -0.55 8.43 8.17 2fg8H1 GLY 164 HA2 0.05 0.07 0.42 -0.51 4.01 4.04 2fg8H1 GLY 164 HA3 0.03 0.09 0.33 -0.51 4.01 3.94 2fg8H1 LEU 165 H 0.03 0.06 -0.52 -0.55 8.37 7.39 2fg8H1 LEU 165 HA 0.06 0.06 0.48 -0.75 4.35 4.19 2fg8H1 LEU 165 HB2 0.02 -0.05 0.08 -0.04 1.64 1.64 2fg8H1 LEU 165 HB3 0.03 0.23 0.10 -0.04 1.64 1.96 2fg8H1 LEU 165 HG 0.06 -0.01 -0.16 -0.04 1.64 1.50 2fg8H1 LEU 165 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2fg8H1 LEU 165 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 2fg8H1 GLY 166 H 0.04 0.48 -0.05 -0.55 8.43 8.36 2fg8H1 GLY 166 HA2 0.07 -0.02 0.46 -0.51 4.01 4.01 2fg8H1 GLY 166 HA3 0.04 0.27 0.43 -0.51 4.01 4.23 2fg8H1 GLU 167 H 0.07 0.52 -0.18 -0.55 8.60 8.46 2fg8H1 GLU 167 HA 0.08 0.02 0.48 -0.75 4.29 4.12 2fg8H1 GLU 167 HB2 0.06 0.11 0.14 -0.04 2.09 2.36 2fg8H1 GLU 167 HB3 0.10 0.11 0.11 -0.04 1.99 2.27 2fg8H1 GLU 167 HG2 0.10 -0.01 0.06 -0.04 2.34 2.45 2fg8H1 GLU 167 HG3 0.06 -0.05 0.12 -0.04 2.34 2.43 2fg8H1 TYR 168 H 0.20 0.42 -0.17 -0.55 8.29 8.18 2fg8H1 TYR 168 HA 0.02 0.04 0.57 -0.75 4.56 4.44 2fg8H1 TYR 168 HB2 0.02 0.04 0.17 -0.04 3.06 3.25 2fg8H1 TYR 168 HB3 0.02 0.13 0.24 -0.04 2.98 3.33 2fg8H1 TYR 168 HD2 0.00 0.05 -0.01 -0.04 7.15 7.15 2fg8H1 TYR 168 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.79 2fg8H1 LEU 169 H 0.16 0.60 -0.01 -0.55 8.37 8.57 2fg8H1 LEU 169 HA -0.07 0.00 0.45 -0.75 4.35 3.98 2fg8H1 LEU 169 HB2 0.09 0.10 0.19 -0.04 1.64 1.97 2fg8H1 LEU 169 HB3 0.04 -0.03 0.03 -0.04 1.64 1.65 2fg8H1 LEU 169 HG 0.19 0.12 0.09 -0.04 1.64 1.99 2fg8H1 LEU 169 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2fg8H1 LEU 169 HD23 0.10 -0.02 0.02 -0.04 0.89 0.95 2fg8H1 PHE 170 H 0.14 0.68 -0.18 -0.55 8.34 8.43 2fg8H1 PHE 170 HA -0.10 0.04 0.44 -0.75 4.62 4.25 2fg8H1 PHE 170 HB2 -0.07 0.14 0.11 -0.04 3.15 3.28 2fg8H1 PHE 170 HB3 -0.10 0.05 0.14 -0.04 3.06 3.11 2fg8H1 PHE 170 HD2 -0.16 0.03 -0.10 -0.04 7.28 7.00 2fg8H1 PHE 170 HE2 -0.36 0.02 -0.03 -0.04 7.38 6.97 2fg8H1 PHE 170 HZ -0.93 0.00 -0.01 -0.04 7.32 6.34 2fg8H1 GLU 171 H -0.01 0.53 -0.18 -0.55 8.60 8.39 2fg8H1 GLU 171 HA -0.23 -0.04 0.43 -0.75 4.29 3.70 2fg8H1 GLU 171 HB2 -0.03 0.10 0.21 -0.04 2.09 2.32 2fg8H1 GLU 171 HB3 -0.15 0.16 0.22 -0.04 1.99 2.17 2fg8H1 GLU 171 HG2 -0.12 -0.09 0.06 -0.04 2.34 2.15 2fg8H1 GLU 171 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.22 2fg8H1 ARG 172 H -0.29 0.58 -0.15 -0.55 8.46 8.05 2fg8H1 ARG 172 HA -0.10 -0.02 0.57 -0.75 4.34 4.04 2fg8H1 ARG 172 HB2 -0.33 0.04 0.18 -0.04 1.90 1.76 2fg8H1 ARG 172 HB3 -0.17 -0.02 -0.02 -0.04 1.80 1.55 2fg8H1 ARG 172 HG2 -0.92 0.05 0.07 -0.04 1.67 0.83 2fg8H1 ARG 172 HG3 -1.13 -0.03 -0.01 -0.04 1.67 0.46 2fg8H1 ARG 172 HD2 -0.26 -0.00 0.01 -0.04 3.22 2.93 2fg8H1 ARG 172 HD3 -0.18 0.00 0.05 -0.04 3.22 3.05 2fg8H1 LEU 173 H -0.18 0.69 0.07 -0.55 8.37 8.41 2fg8H1 LEU 173 HA -0.12 0.15 0.78 -0.75 4.35 4.40 2fg8H1 LEU 173 HB2 -0.10 0.23 0.17 -0.04 1.64 1.90 2fg8H1 LEU 173 HB3 -0.09 -0.03 0.02 -0.04 1.64 1.50 2fg8H1 LEU 173 HG -0.05 -0.01 0.04 -0.04 1.64 1.59 2fg8H1 LEU 173 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 2fg8H1 LEU 173 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2fg8H1 THR 174 H -0.44 0.37 -0.04 -0.55 8.28 7.62 2fg8H1 THR 174 HA -0.27 0.25 1.09 -0.75 4.39 4.71 2fg8H1 THR 174 HB -1.49 0.04 0.18 -0.04 4.32 3.01 2fg8H1 THR 174 HG23 -0.40 -0.01 -0.14 -0.04 1.22 0.63 2fg8H1 LEU 175 H -0.73 0.30 0.15 -0.55 8.37 7.54 2fg8H1 LEU 175 HA -0.30 0.04 0.45 -0.75 4.35 3.78 2fg8H1 LEU 175 HB2 -0.31 -0.05 0.05 -0.04 1.64 1.29 2fg8H1 LEU 175 HB3 -0.23 0.15 -0.11 -0.04 1.64 1.41 2fg8H1 LEU 175 HG -0.88 0.00 -0.04 -0.04 1.64 0.69 2fg8H1 LEU 175 HD13 -0.29 -0.03 -0.16 -0.04 0.93 0.41 2fg8H1 LEU 175 HD23 -0.71 0.01 -0.05 -0.04 0.89 0.09 2fg8H1 LYS 176 H -0.24 0.08 -0.32 -0.55 8.42 7.39 2fg8H1 LYS 176 HA -0.17 0.05 0.38 -0.75 4.32 3.83 2fg8H1 LYS 176 HB2 -0.19 0.41 -0.14 -0.04 1.87 1.89 2fg8H1 LYS 176 HB3 -0.39 -0.22 0.02 -0.04 1.79 1.15 2fg8H1 LYS 176 HG2 -0.21 0.02 -0.07 -0.04 1.46 1.17 2fg8H1 LYS 176 HG3 -0.21 -0.10 -0.70 -0.04 1.46 0.41 2fg8H1 LYS 176 HD2 -0.14 0.10 -0.17 -0.04 1.69 1.44 2fg8H1 LYS 176 HD3 -0.15 -0.13 -0.07 -0.04 1.68 1.29 2fg8H1 LYS 176 HE2 -0.11 -0.09 -0.01 -0.04 2.99 2.75 2fg8H1 LYS 176 HE3 -0.14 0.27 -0.05 -0.04 2.99 3.03 2fg8H1 HIS 177 H 0.02 0.13 0.12 -0.55 8.41 8.13 2fg8H1 HIS 177 HA 0.02 -0.04 0.21 -0.75 4.63 4.08 2fg8H1 HIS 177 HB2 0.03 0.03 -0.05 -0.04 3.26 3.23 2fg8H1 HIS 177 HB3 -0.01 -0.07 0.06 -0.04 3.20 3.15 2fg8H1 HIS 177 HD2 -0.01 0.00 -0.02 -0.04 6.97 6.89 2fg8H1 HIS 177 HE1 -0.10 0.15 0.15 -0.04 7.75 7.90 2fg8H1 ASP 178 H -0.27 -0.04 -0.98 -0.55 8.40 6.56 2fg8H1 ASP 178 HA -0.05 0.17 0.64 -0.75 4.63 4.63 2fg8H1 ASP 178 HB2 -0.19 -0.01 -0.03 -0.04 2.71 2.44 2fg8H1 ASP 178 HB3 -0.09 0.02 0.01 -0.04 2.70 2.60