============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 13 1.000 5.562 -20.534 112.833 -99.200 -91.000 TYR 24 0.840 10.103 -16.618 95.565 -99.200 -91.000 TYR 28 0.840 5.400 -25.986 101.082 -99.200 -91.000 HIS 32 0.900 2.513 -19.187 116.689 -99.200 -91.000 TYR 64 0.840 21.651 -5.962 107.120 -99.200 -91.000 HIS 66 0.900 13.696 -7.672 112.453 -99.200 -91.000 HIS 67 0.900 11.796 0.126 105.858 -99.200 -91.000 TYR 73 0.840 14.800 -15.067 110.737 -99.200 -91.000 TYR 74 0.840 6.839 -13.119 111.333 -99.200 -91.000 PHE 77 1.000 10.564 -22.927 114.161 -99.200 -91.000 TRP 90 1.040 9.901 -26.504 107.781 -99.200 -91.000 TRP6 90 1.020 7.744 -26.692 108.711 -99.200 -91.000 PHE 95 1.000 0.477 -15.729 103.393 -99.200 -91.000 TRP 117 1.040 -3.915 1.382 91.610 -99.200 -91.000 TRP6 117 1.020 -4.852 -0.734 91.134 -99.200 -91.000 TYR 120 0.840 0.902 2.312 98.266 -99.200 -91.000 HIS 131 0.900 16.012 -1.077 106.881 -99.200 -91.000 HIS 133 0.900 20.117 0.865 97.822 -99.200 -91.000 HIS 135 0.900 20.433 -0.670 108.228 -99.200 -91.000 HIS 139 0.900 16.085 -7.633 96.677 -99.200 -91.000 PHE 160 1.000 16.566 -9.024 101.534 -99.200 -91.000 TYR 169 0.840 14.170 -11.338 80.013 -99.200 -91.000 TRP 170 1.040 12.645 -7.080 86.193 -99.200 -91.000 TRP6 170 1.020 12.098 -9.218 85.327 -99.200 -91.000 TYR 185 0.840 27.219 -5.374 91.102 -99.200 -91.000 PHE 187 1.000 25.125 1.014 98.736 -99.200 -91.000 TRP 192 1.040 18.647 -1.250 84.509 -99.200 -91.000 TRP6 192 1.020 19.231 0.239 82.768 -99.200 -91.000 HIS 212 0.900 18.065 -18.020 75.006 -99.200 -91.000 PHE 218 1.000 25.593 -8.783 71.634 -99.200 -91.000 TRP 233 1.040 2.710 4.974 79.975 -99.200 -91.000 TRP6 233 1.020 1.352 3.878 81.576 -99.200 -91.000 PHE 237 1.000 5.332 5.499 84.770 -99.200 -91.000 PHE 240 1.000 10.506 6.559 89.373 -99.200 -91.000 HIS 249 0.900 28.244 2.533 87.849 -99.200 -91.000 HIS 261 0.900 11.059 12.211 89.217 -99.200 -91.000 PHE 263 1.000 5.566 7.933 88.984 -99.200 -91.000 HIS 280 0.900 -6.803 -5.764 91.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7fB1 ILE 13 HA -0.01 -0.03 0.17 -0.75 4.18 3.54 2x7fB1 ASP 14 H -0.03 0.12 0.05 -0.55 8.40 7.99 2x7fB1 ASP 14 HA -0.01 0.01 0.38 -0.75 4.63 4.25 2x7fB1 LEU 15 H -0.01 0.21 0.13 -0.55 8.37 8.15 2x7fB1 LEU 15 HA -0.00 0.11 0.75 -0.75 4.35 4.46 2x7fB1 LEU 15 HB2 -0.00 0.11 0.01 -0.04 1.64 1.72 2x7fB1 LEU 15 HB3 -0.00 0.04 0.14 -0.04 1.64 1.78 2x7fB1 LEU 15 HG -0.00 -0.11 -0.11 -0.04 1.64 1.38 2x7fB1 LEU 15 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 2x7fB1 LEU 15 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 2x7fB1 SER 16 H 0.00 0.20 0.02 -0.55 8.46 8.13 2x7fB1 SER 16 HA 0.01 0.10 0.25 -0.75 4.49 4.09 2x7fB1 SER 16 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 2x7fB1 SER 16 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 2x7fB1 ALA 17 H -0.00 0.13 -0.76 -0.55 8.40 7.22 2x7fB1 ALA 17 HA 0.00 0.13 0.69 -0.75 4.34 4.41 2x7fB1 ALA 17 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 2x7fB1 LEU 18 H -0.00 0.27 -0.23 -0.55 8.37 7.86 2x7fB1 LEU 18 HA -0.03 0.12 0.64 -0.75 4.35 4.32 2x7fB1 LEU 18 HB2 -0.01 -0.05 -0.11 -0.04 1.64 1.43 2x7fB1 LEU 18 HB3 -0.08 0.09 0.08 -0.04 1.64 1.68 2x7fB1 LEU 18 HG -0.01 -0.03 -0.25 -0.04 1.64 1.31 2x7fB1 LEU 18 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.60 2x7fB1 LEU 18 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 2x7fB1 ARG 19 H -0.03 0.15 0.19 -0.55 8.46 8.21 2x7fB1 ARG 19 HA 0.04 0.11 0.57 -0.75 4.34 4.30 2x7fB1 ARG 19 HB2 0.20 -0.01 0.06 -0.04 1.90 2.11 2x7fB1 ARG 19 HB3 0.14 0.10 0.08 -0.04 1.80 2.08 2x7fB1 ARG 19 HG2 0.04 0.01 0.03 -0.04 1.67 1.71 2x7fB1 ARG 19 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 2x7fB1 ARG 19 HD2 0.10 0.03 0.02 -0.04 3.22 3.33 2x7fB1 ARG 19 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 2x7fB1 ASP 20 H 0.02 0.11 0.23 -0.55 8.40 8.21 2x7fB1 ASP 20 HA -0.11 0.34 0.67 -0.75 4.63 4.78 2x7fB1 ASP 20 HB2 -0.06 0.04 0.24 -0.04 2.71 2.89 2x7fB1 ASP 20 HB3 -0.07 0.00 0.18 -0.04 2.70 2.77 2x7fB1 PRO 21 HA -0.67 0.13 0.39 -0.51 4.44 3.78 2x7fB1 PRO 21 HB2 -0.75 0.11 0.01 -0.04 2.28 1.61 2x7fB1 PRO 21 HB3 -1.00 0.02 -0.01 -0.04 2.02 0.99 2x7fB1 PRO 21 HG2 -1.23 0.04 0.01 -0.04 2.03 0.81 2x7fB1 PRO 21 HG3 -2.57 0.03 -0.06 -0.04 2.03 -0.62 2x7fB1 PRO 21 HD2 -0.51 0.05 0.17 -0.04 3.68 3.36 2x7fB1 PRO 21 HD3 -0.50 0.13 -0.09 -0.04 3.65 3.16 2x7fB1 ALA 22 H -0.25 0.05 -0.32 -0.55 8.40 7.33 2x7fB1 ALA 22 HA -0.13 0.00 0.37 -0.75 4.34 3.83 2x7fB1 ALA 22 HB3 -0.10 0.02 0.07 -0.04 1.41 1.36 2x7fB1 GLY 23 H -0.09 0.14 0.13 -0.55 8.43 8.06 2x7fB1 GLY 23 HA2 -0.09 0.00 0.34 -0.51 4.01 3.75 2x7fB1 GLY 23 HA3 -0.09 0.15 0.49 -0.51 4.01 4.04 2x7fB1 ILE 24 H -0.18 0.56 -0.34 -0.55 8.25 7.75 2x7fB1 ILE 24 HA -0.33 0.04 0.83 -0.75 4.18 3.96 2x7fB1 ILE 24 HB -0.26 0.08 0.10 -0.04 1.89 1.77 2x7fB1 ILE 24 HG12 -0.01 -0.05 -0.05 -0.04 1.49 1.34 2x7fB1 ILE 24 HG13 -0.09 -0.03 -0.25 -0.04 1.21 0.79 2x7fB1 ILE 24 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2x7fB1 ILE 24 HD13 0.06 0.01 -0.06 -0.04 0.88 0.85 2x7fB1 PHE 25 H -0.11 0.58 0.22 -0.55 8.34 8.48 2x7fB1 PHE 25 HA -0.01 0.29 0.98 -0.75 4.62 5.13 2x7fB1 PHE 25 HB2 -0.11 -0.04 -0.04 -0.04 3.15 2.92 2x7fB1 PHE 25 HB3 0.22 -0.02 -0.23 -0.04 3.06 2.99 2x7fB1 PHE 25 HD2 -0.12 -0.01 -0.32 -0.04 7.28 6.78 2x7fB1 PHE 25 HE2 0.26 0.03 -0.23 -0.04 7.38 7.41 2x7fB1 PHE 25 HZ 0.10 0.03 -0.17 -0.04 7.32 7.24 2x7fB1 GLU 26 H 0.18 0.60 0.25 -0.55 8.60 9.09 2x7fB1 GLU 26 HA 0.23 0.11 0.85 -0.75 4.29 4.73 2x7fB1 GLU 26 HB2 0.03 0.03 -0.00 -0.04 2.09 2.10 2x7fB1 GLU 26 HB3 0.04 0.13 -0.04 -0.04 1.99 2.07 2x7fB1 GLU 26 HG2 -0.01 -0.05 -0.30 -0.04 2.34 1.94 2x7fB1 GLU 26 HG3 -0.00 0.04 -0.10 -0.04 2.34 2.24 2x7fB1 LEU 27 H 0.03 0.12 0.09 -0.55 8.37 8.07 2x7fB1 LEU 27 HA -0.18 0.06 0.60 -0.75 4.35 4.08 2x7fB1 LEU 27 HB2 -0.23 0.03 0.02 -0.04 1.64 1.41 2x7fB1 LEU 27 HB3 -0.40 0.00 -0.05 -0.04 1.64 1.15 2x7fB1 LEU 27 HG -0.55 -0.04 -0.04 -0.04 1.64 0.97 2x7fB1 LEU 27 HD13 -0.92 0.01 -0.08 -0.04 0.93 -0.11 2x7fB1 LEU 27 HD23 -1.13 -0.00 -0.19 -0.04 0.89 -0.48 2x7fB1 VAL 28 H -0.03 0.61 0.37 -0.55 8.24 8.64 2x7fB1 VAL 28 HA -0.01 0.17 0.92 -0.75 4.13 4.46 2x7fB1 VAL 28 HB -0.05 0.08 0.08 -0.04 2.12 2.19 2x7fB1 VAL 28 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 2x7fB1 VAL 28 HG23 -0.03 -0.00 -0.24 -0.04 0.95 0.63 2x7fB1 GLU 29 H 0.04 0.32 0.36 -0.55 8.60 8.77 2x7fB1 GLU 29 HA 0.08 0.13 0.68 -0.75 4.29 4.42 2x7fB1 GLU 29 HB2 0.02 -0.07 -0.03 -0.04 2.09 1.98 2x7fB1 GLU 29 HB3 0.03 0.13 0.00 -0.04 1.99 2.10 2x7fB1 GLU 29 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 2x7fB1 GLU 29 HG3 0.02 0.10 -0.45 -0.04 2.34 1.97 2x7fB1 LEU 30 H 0.01 0.18 0.17 -0.55 8.37 8.18 2x7fB1 LEU 30 HA -0.43 0.05 0.75 -0.75 4.35 3.97 2x7fB1 LEU 30 HB2 -0.34 -0.03 0.08 -0.04 1.64 1.31 2x7fB1 LEU 30 HB3 -0.12 0.01 0.13 -0.04 1.64 1.62 2x7fB1 LEU 30 HG -0.28 0.06 0.00 -0.04 1.64 1.38 2x7fB1 LEU 30 HD13 -0.77 -0.01 -0.03 -0.04 0.93 0.08 2x7fB1 LEU 30 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.65 2x7fB1 VAL 31 H -0.14 0.52 0.46 -0.55 8.24 8.52 2x7fB1 VAL 31 HA 0.00 0.25 1.02 -0.75 4.13 4.65 2x7fB1 VAL 31 HB 0.07 0.01 0.01 -0.04 2.12 2.17 2x7fB1 VAL 31 HG13 0.15 0.01 -0.16 -0.04 0.97 0.92 2x7fB1 VAL 31 HG23 0.11 -0.03 -0.23 -0.04 0.95 0.75 2x7fB1 GLY 32 H -0.07 0.40 0.33 -0.55 8.43 8.54 2x7fB1 GLY 32 HA2 0.11 0.17 0.87 -0.51 4.01 4.65 2x7fB1 GLY 32 HA3 0.12 -0.04 0.31 -0.51 4.01 3.90 2x7fB1 ASN 33 H 0.10 0.14 -0.02 -0.55 8.53 8.21 2x7fB1 ASN 33 HA 0.01 0.29 0.56 -0.75 4.76 4.87 2x7fB1 ASN 33 HB2 -0.03 0.03 -0.21 -0.04 2.88 2.63 2x7fB1 ASN 33 HB3 -0.02 0.00 0.15 -0.04 2.79 2.88 2x7fB1 ASN 33 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 2x7fB1 ASN 33 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 2x7fB1 GLY 34 H -0.22 0.23 0.10 -0.55 8.43 8.00 2x7fB1 GLY 34 HA2 -0.24 0.28 0.75 -0.51 4.01 4.30 2x7fB1 GLY 34 HA3 -0.67 -0.05 0.41 -0.51 4.01 3.18 2x7fB1 THR 35 H -0.43 0.17 0.14 -0.55 8.28 7.61 2x7fB1 THR 35 HA -0.12 0.16 0.43 -0.75 4.39 4.11 2x7fB1 THR 35 HB -0.08 0.05 0.05 -0.04 4.32 4.29 2x7fB1 THR 35 HG23 -0.10 0.02 0.03 -0.04 1.22 1.13 2x7fB1 TYR 36 H -0.64 -0.01 -0.27 -0.55 8.29 6.81 2x7fB1 TYR 36 HA -0.01 0.10 0.49 -0.75 4.56 4.39 2x7fB1 TYR 36 HB2 -0.00 0.03 -0.02 -0.04 3.06 3.04 2x7fB1 TYR 36 HB3 -0.02 -0.05 0.02 -0.04 2.98 2.89 2x7fB1 TYR 36 HD2 -0.03 0.10 -0.23 -0.04 7.15 6.95 2x7fB1 TYR 36 HE2 -0.05 0.05 -0.07 -0.04 6.85 6.74 2x7fB1 GLY 37 H -0.01 0.30 -0.38 -0.55 8.43 7.78 2x7fB1 GLY 37 HA2 0.04 0.10 0.21 -0.51 4.01 3.85 2x7fB1 GLY 37 HA3 0.09 0.16 0.70 -0.51 4.01 4.45 2x7fB1 GLN 38 H 0.06 0.23 0.15 -0.55 8.47 8.36 2x7fB1 GLN 38 HA -0.04 0.26 0.84 -0.75 4.36 4.67 2x7fB1 VAL 39 H -0.07 0.54 0.24 -0.55 8.24 8.40 2x7fB1 VAL 39 HA -0.03 0.22 0.92 -0.75 4.13 4.49 2x7fB1 VAL 39 HB -0.07 -0.13 0.10 -0.04 2.12 1.98 2x7fB1 VAL 39 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.65 2x7fB1 VAL 39 HG23 -0.12 0.01 -0.32 -0.04 0.95 0.48 2x7fB1 TYR 40 H 0.06 0.84 0.36 -0.55 8.29 9.01 2x7fB1 TYR 40 HA -0.06 0.09 1.10 -0.75 4.56 4.93 2x7fB1 TYR 40 HB2 -0.26 0.05 0.04 -0.04 3.06 2.84 2x7fB1 TYR 40 HB3 -0.18 0.02 -0.09 -0.04 2.98 2.70 2x7fB1 TYR 40 HD2 -0.16 0.05 -0.22 -0.04 7.15 6.78 2x7fB1 TYR 40 HE2 -0.07 0.03 -0.10 -0.04 6.85 6.67 2x7fB1 LYS 41 H 0.04 0.88 0.41 -0.55 8.42 9.20 2x7fB1 LYS 41 HA -0.25 0.13 0.82 -0.75 4.32 4.27 2x7fB1 LYS 41 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 2x7fB1 LYS 41 HB3 -0.06 -0.06 0.27 -0.04 1.79 1.90 2x7fB1 LYS 41 HG2 -0.28 0.01 -0.11 -0.04 1.46 1.04 2x7fB1 LYS 41 HG3 -1.04 0.00 0.06 -0.04 1.46 0.44 2x7fB1 LYS 41 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 2x7fB1 LYS 41 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 2x7fB1 LYS 41 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.78 2x7fB1 LYS 41 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 2x7fB1 GLY 42 H -0.16 0.82 0.41 -0.55 8.43 8.94 2x7fB1 GLY 42 HA2 -0.05 0.18 0.94 -0.51 4.01 4.57 2x7fB1 GLY 42 HA3 -0.03 -0.04 0.21 -0.51 4.01 3.64 2x7fB1 ARG 43 H 0.12 0.56 0.25 -0.55 8.46 8.84 2x7fB1 ARG 43 HA 0.08 0.23 0.77 -0.75 4.34 4.67 2x7fB1 ARG 43 HB2 -0.01 0.00 -0.24 -0.04 1.90 1.61 2x7fB1 ARG 43 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.66 2x7fB1 ARG 43 HG2 -0.01 0.04 -0.42 -0.04 1.67 1.24 2x7fB1 ARG 43 HG3 0.01 0.10 -0.32 -0.04 1.67 1.42 2x7fB1 ARG 43 HD2 -0.01 -0.05 -0.13 -0.04 3.22 2.99 2x7fB1 ARG 43 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.09 2x7fB1 HIS 44 H 0.14 0.81 0.13 -0.55 8.41 8.94 2x7fB1 HIS 44 HA -0.75 0.21 0.73 -0.75 4.63 4.07 2x7fB1 HIS 44 HB2 -0.19 0.07 0.04 -0.04 3.26 3.15 2x7fB1 HIS 44 HB3 -0.14 -0.20 0.18 -0.04 3.20 3.00 2x7fB1 HIS 44 HD2 -1.39 0.03 -0.04 -0.04 6.97 5.52 2x7fB1 HIS 44 HE1 -0.12 0.04 -0.01 -0.04 7.75 7.61 2x7fB1 VAL 45 H -0.53 0.74 0.21 -0.55 8.24 8.11 2x7fB1 VAL 45 HA -0.15 0.05 0.24 -0.75 4.13 3.51 2x7fB1 VAL 45 HB -0.29 0.19 0.08 -0.04 2.12 2.06 2x7fB1 VAL 45 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.68 2x7fB1 VAL 45 HG23 -0.14 -0.03 -0.37 -0.04 0.95 0.37 2x7fB1 LYS 46 H -0.55 0.13 0.01 -0.55 8.42 7.45 2x7fB1 LYS 46 HA -0.11 0.11 0.36 -0.75 4.32 3.93 2x7fB1 LYS 46 HB2 -0.19 -0.03 0.11 -0.04 1.87 1.72 2x7fB1 LYS 46 HB3 -0.04 0.02 -0.03 -0.04 1.79 1.70 2x7fB1 THR 47 H 0.11 -0.01 -0.25 -0.55 8.28 7.59 2x7fB1 THR 47 HA 0.03 0.22 0.76 -0.75 4.39 4.64 2x7fB1 THR 47 HB 0.03 0.03 0.05 -0.04 4.32 4.39 2x7fB1 THR 47 HG23 0.07 0.00 -0.06 -0.04 1.22 1.19 2x7fB1 GLY 48 H 0.01 0.52 -0.04 -0.55 8.43 8.38 2x7fB1 GLY 48 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 2x7fB1 GLY 48 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 2x7fB1 GLN 49 H 0.06 -0.05 -0.21 -0.55 8.47 7.73 2x7fB1 GLN 49 HA 0.04 0.09 0.49 -0.75 4.36 4.23 2x7fB1 GLN 49 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.05 2x7fB1 GLN 49 HB3 0.03 0.07 0.02 -0.04 2.02 2.10 2x7fB1 GLN 49 HG2 0.00 -0.01 -0.12 -0.04 2.40 2.23 2x7fB1 GLN 49 HG3 -0.03 0.00 -0.02 -0.04 2.39 2.30 2x7fB1 GLN 49 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2x7fB1 GLN 49 HE22 0.01 0.20 -0.11 -0.04 7.69 7.75 2x7fB1 LEU 50 H 0.06 0.09 0.21 -0.55 8.37 8.18 2x7fB1 LEU 50 HA -0.01 0.29 0.78 -0.75 4.35 4.66 2x7fB1 LEU 50 HB2 0.05 -0.09 0.12 -0.04 1.64 1.67 2x7fB1 LEU 50 HB3 -0.47 0.02 0.12 -0.04 1.64 1.27 2x7fB1 LEU 50 HG -0.01 0.01 0.08 -0.04 1.64 1.68 2x7fB1 LEU 50 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2x7fB1 LEU 50 HD23 -0.12 0.01 -0.06 -0.04 0.89 0.67 2x7fB1 ALA 51 H -0.05 0.64 0.28 -0.55 8.40 8.72 2x7fB1 ALA 51 HA 0.23 0.07 0.62 -0.75 4.34 4.52 2x7fB1 ALA 51 HB3 0.22 0.02 -0.18 -0.04 1.41 1.43 2x7fB1 ALA 52 H 0.09 0.73 0.02 -0.55 8.40 8.69 2x7fB1 ALA 52 HA 0.08 0.24 1.01 -0.75 4.34 4.92 2x7fB1 ALA 52 HB3 0.13 -0.03 -0.03 -0.04 1.41 1.44 2x7fB1 ILE 53 H -0.04 0.70 0.23 -0.55 8.25 8.59 2x7fB1 ILE 53 HA -0.08 0.38 0.95 -0.75 4.18 4.67 2x7fB1 ILE 53 HB -0.32 -0.05 -0.07 -0.04 1.89 1.41 2x7fB1 ILE 53 HG12 -0.21 0.04 -0.33 -0.04 1.49 0.95 2x7fB1 ILE 53 HG13 -0.13 -0.03 -0.49 -0.04 1.21 0.51 2x7fB1 ILE 53 HG23 -0.44 -0.00 -0.37 -0.04 0.93 0.08 2x7fB1 ILE 53 HD13 -0.09 0.00 -0.29 -0.04 0.88 0.47 2x7fB1 LYS 54 H -0.02 0.71 0.25 -0.55 8.42 8.81 2x7fB1 LYS 54 HA 0.01 0.14 0.81 -0.75 4.32 4.53 2x7fB1 LYS 54 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.85 2x7fB1 LYS 54 HB3 0.05 -0.07 0.19 -0.04 1.79 1.92 2x7fB1 LYS 54 HG2 0.06 0.06 -0.17 -0.04 1.46 1.37 2x7fB1 LYS 54 HG3 0.04 -0.04 -0.19 -0.04 1.46 1.24 2x7fB1 LYS 54 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 2x7fB1 LYS 54 HD3 0.06 -0.07 -0.02 -0.04 1.68 1.61 2x7fB1 VAL 55 H 0.07 0.63 0.32 -0.55 8.24 8.71 2x7fB1 VAL 55 HA 0.03 0.32 1.02 -0.75 4.13 4.74 2x7fB1 VAL 55 HB 0.10 0.01 0.11 -0.04 2.12 2.30 2x7fB1 VAL 55 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 2x7fB1 VAL 55 HG23 -0.77 0.00 -0.19 -0.04 0.95 -0.06 2x7fB1 MET 56 H 0.16 0.71 0.32 -0.55 8.47 9.11 2x7fB1 MET 56 HA 0.09 0.13 0.90 -0.75 4.52 4.88 2x7fB1 MET 56 HB2 0.08 0.05 -0.03 -0.04 2.15 2.21 2x7fB1 MET 56 HB3 0.08 0.04 -0.03 -0.04 2.03 2.08 2x7fB1 MET 56 HG2 0.10 0.04 -0.17 -0.04 2.63 2.56 2x7fB1 MET 56 HG3 0.11 -0.06 0.03 -0.04 2.56 2.60 2x7fB1 MET 56 HE3 0.06 -0.01 -0.07 -0.04 2.10 2.04 2x7fB1 ASP 57 H 0.08 0.14 0.13 -0.55 8.40 8.19 2x7fB1 ASP 57 HA 0.08 0.15 0.56 -0.75 4.63 4.68 2x7fB1 ASP 57 HB2 0.05 -0.04 0.15 -0.04 2.71 2.83 2x7fB1 ASP 57 HB3 0.05 0.03 -0.02 -0.04 2.70 2.72 2x7fB1 VAL 58 H 0.07 0.88 0.43 -0.55 8.24 9.07 2x7fB1 VAL 58 HA 0.05 0.04 0.78 -0.75 4.13 4.24 2x7fB1 THR 59 H 0.04 0.22 0.20 -0.55 8.28 8.20 2x7fB1 THR 59 HA 0.03 0.18 0.66 -0.75 4.39 4.50 2x7fB1 THR 59 HB 0.02 -0.19 0.05 -0.04 4.32 4.17 2x7fB1 THR 59 HG23 0.02 0.01 0.10 -0.04 1.22 1.31 2x7fB1 GLY 60 H 0.02 0.20 0.16 -0.55 8.43 8.26 2x7fB1 GLY 60 HA2 0.02 0.13 0.42 -0.51 4.01 4.07 2x7fB1 GLY 60 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 2x7fB1 ASP 61 H 0.02 0.05 -0.11 -0.55 8.40 7.81 2x7fB1 ASP 61 HA 0.01 0.21 0.71 -0.75 4.63 4.80 2x7fB1 GLU 62 H 0.02 0.07 -0.14 -0.55 8.60 8.01 2x7fB1 GLU 62 HA 0.02 0.13 0.51 -0.75 4.29 4.20 2x7fB1 GLU 63 H 0.02 0.14 -0.76 -0.55 8.60 7.46 2x7fB1 GLU 63 HA 0.02 0.04 0.31 -0.75 4.29 3.91 2x7fB1 GLU 64 H 0.02 0.23 -0.09 -0.55 8.60 8.20 2x7fB1 GLU 64 HA 0.01 0.08 0.36 -0.75 4.29 3.98 2x7fB1 GLU 65 H 0.02 0.13 -0.20 -0.55 8.60 8.01 2x7fB1 GLU 65 HA 0.02 0.14 0.37 -0.75 4.29 4.07 2x7fB1 ILE 66 H 0.03 0.36 -0.18 -0.55 8.25 7.91 2x7fB1 ILE 66 HA 0.04 0.03 0.46 -0.75 4.18 3.95 2x7fB1 LYS 67 H 0.02 0.63 -0.03 -0.55 8.42 8.48 2x7fB1 LYS 67 HA 0.00 -0.03 0.37 -0.75 4.32 3.91 2x7fB1 LYS 67 HB2 0.01 0.12 0.12 -0.04 1.87 2.08 2x7fB1 LYS 67 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 2x7fB1 GLN 68 H 0.01 0.39 -0.25 -0.55 8.47 8.07 2x7fB1 GLN 68 HA -0.00 0.04 0.44 -0.75 4.36 4.08 2x7fB1 GLU 69 H 0.01 0.37 -0.22 -0.55 8.60 8.21 2x7fB1 GLU 69 HA 0.03 0.07 0.39 -0.75 4.29 4.02 2x7fB1 GLU 69 HB2 0.04 0.11 0.09 -0.04 2.09 2.29 2x7fB1 GLU 69 HB3 0.03 0.10 0.10 -0.04 1.99 2.18 2x7fB1 GLU 69 HG2 0.05 -0.02 -0.16 -0.04 2.34 2.17 2x7fB1 GLU 69 HG3 0.09 -0.02 -0.14 -0.04 2.34 2.23 2x7fB1 ILE 70 H -0.03 0.46 -0.17 -0.55 8.25 7.96 2x7fB1 ILE 70 HA -0.21 -0.01 0.38 -0.75 4.18 3.58 2x7fB1 ILE 70 HB -0.06 0.13 0.13 -0.04 1.89 2.05 2x7fB1 ILE 70 HG12 0.07 -0.06 -0.04 -0.04 1.49 1.43 2x7fB1 ILE 70 HG13 0.02 0.09 0.03 -0.04 1.21 1.30 2x7fB1 ILE 70 HG23 -0.18 -0.02 -0.12 -0.04 0.93 0.57 2x7fB1 ILE 70 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 2x7fB1 ASN 71 H -0.09 0.50 -0.12 -0.55 8.53 8.27 2x7fB1 ASN 71 HA -0.17 -0.02 0.34 -0.75 4.76 4.16 2x7fB1 ASN 71 HB2 -0.05 0.12 0.13 -0.04 2.88 3.05 2x7fB1 ASN 71 HB3 -0.07 -0.00 0.04 -0.04 2.79 2.71 2x7fB1 ASN 71 HD21 -0.03 -0.07 -0.02 -0.04 7.03 6.88 2x7fB1 ASN 71 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.60 2x7fB1 MET 72 H -0.07 0.46 -0.24 -0.55 8.47 8.07 2x7fB1 MET 72 HA 0.09 0.05 0.39 -0.75 4.52 4.29 2x7fB1 MET 72 HB2 -0.04 0.11 0.17 -0.04 2.15 2.35 2x7fB1 MET 72 HB3 -0.06 -0.07 -0.02 -0.04 2.03 1.83 2x7fB1 MET 72 HG2 0.07 0.01 0.05 -0.04 2.63 2.71 2x7fB1 MET 72 HG3 0.06 -0.00 -0.07 -0.04 2.56 2.51 2x7fB1 MET 72 HE3 0.07 0.01 -0.09 -0.04 2.10 2.05 2x7fB1 LEU 73 H -0.22 0.53 -0.13 -0.55 8.37 8.00 2x7fB1 LEU 73 HA -0.34 -0.02 0.35 -0.75 4.35 3.60 2x7fB1 LEU 73 HB2 -0.39 0.12 0.17 -0.04 1.64 1.50 2x7fB1 LEU 73 HB3 -0.13 -0.08 0.01 -0.04 1.64 1.39 2x7fB1 LEU 73 HG -0.13 0.14 0.05 -0.04 1.64 1.65 2x7fB1 LEU 73 HD13 0.05 -0.04 -0.12 -0.04 0.93 0.78 2x7fB1 LEU 73 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.67 2x7fB1 LYS 74 H -0.45 0.74 0.00 -0.55 8.42 8.16 2x7fB1 LYS 74 HA -0.10 -0.02 0.33 -0.75 4.32 3.78 2x7fB1 LYS 74 HB2 -0.35 0.13 0.07 -0.04 1.87 1.68 2x7fB1 LYS 74 HB3 -0.16 0.04 -0.05 -0.04 1.79 1.58 2x7fB1 LYS 75 H -0.32 0.42 -0.28 -0.55 8.42 7.69 2x7fB1 LYS 75 HA -0.20 0.07 0.64 -0.75 4.32 4.08 2x7fB1 LYS 75 HB2 -1.01 0.11 0.15 -0.04 1.87 1.08 2x7fB1 LYS 75 HB3 -1.01 -0.04 -0.02 -0.04 1.79 0.68 2x7fB1 LYS 75 HG2 -0.23 -0.06 -0.00 -0.04 1.46 1.13 2x7fB1 LYS 75 HG3 -0.25 0.04 0.03 -0.04 1.46 1.23 2x7fB1 LYS 75 HD2 -0.30 0.03 -0.04 -0.04 1.69 1.34 2x7fB1 LYS 75 HD3 -0.26 -0.02 -0.01 -0.04 1.68 1.35 2x7fB1 LYS 75 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.81 2x7fB1 LYS 75 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 2x7fB1 TYR 76 H -0.33 0.66 0.12 -0.55 8.29 8.19 2x7fB1 TYR 76 HA -0.07 0.20 0.96 -0.75 4.56 4.88 2x7fB1 TYR 76 HB2 -0.27 0.03 0.01 -0.04 3.06 2.78 2x7fB1 TYR 76 HB3 -0.16 -0.07 0.07 -0.04 2.98 2.79 2x7fB1 TYR 76 HD2 -0.32 0.01 0.01 -0.04 7.15 6.80 2x7fB1 TYR 76 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.82 2x7fB1 SER 77 H -0.24 0.49 -0.02 -0.55 8.46 8.15 2x7fB1 SER 77 HA -0.12 0.09 0.52 -0.75 4.49 4.23 2x7fB1 SER 77 HB2 -0.18 0.23 0.16 -0.04 3.95 4.12 2x7fB1 SER 77 HB3 -0.26 -0.08 0.14 -0.04 3.93 3.70 2x7fB1 HIS 78 H -0.04 0.18 -0.50 -0.55 8.41 7.51 2x7fB1 HIS 78 HA -0.00 0.16 0.58 -0.75 4.63 4.62 2x7fB1 HIS 78 HB2 0.02 0.05 0.09 -0.04 3.26 3.38 2x7fB1 HIS 78 HB3 0.01 -0.05 0.13 -0.04 3.20 3.25 2x7fB1 HIS 78 HD2 -0.04 0.14 -0.11 -0.04 6.97 6.91 2x7fB1 HIS 78 HE1 0.12 0.09 0.01 -0.04 7.75 7.93 2x7fB1 HIS 79 H -0.08 0.37 -0.54 -0.55 8.41 7.61 2x7fB1 HIS 79 HA -0.19 0.10 0.73 -0.75 4.63 4.51 2x7fB1 HIS 79 HB2 -1.48 0.09 -0.07 -0.04 3.26 1.77 2x7fB1 HIS 79 HB3 -0.42 0.03 -0.01 -0.04 3.20 2.76 2x7fB1 HIS 79 HD2 -0.12 0.06 0.03 -0.04 6.97 6.89 2x7fB1 HIS 79 HE1 -0.04 0.01 -0.17 -0.04 7.75 7.51 2x7fB1 ARG 80 H -0.64 0.14 0.11 -0.55 8.46 7.52 2x7fB1 ARG 80 HA -0.08 0.13 0.39 -0.75 4.34 4.03 2x7fB1 ARG 80 HB2 -0.09 0.00 0.06 -0.04 1.90 1.83 2x7fB1 ARG 80 HB3 -0.13 0.02 0.09 -0.04 1.80 1.74 2x7fB1 ARG 80 HG2 -0.46 -0.01 0.11 -0.04 1.67 1.27 2x7fB1 ARG 80 HG3 -0.31 0.00 -0.01 -0.04 1.67 1.31 2x7fB1 ARG 80 HD2 -0.09 -0.00 0.01 -0.04 3.22 3.10 2x7fB1 ARG 80 HD3 -0.13 0.01 0.01 -0.04 3.22 3.07 2x7fB1 ASN 81 H 0.46 0.03 -0.35 -0.55 8.53 8.12 2x7fB1 ASN 81 HA 0.02 0.45 0.95 -0.75 4.76 5.43 2x7fB1 ASN 81 HB2 0.19 -0.09 0.05 -0.04 2.88 3.00 2x7fB1 ASN 81 HB3 0.02 0.03 0.23 -0.04 2.79 3.03 2x7fB1 ASN 81 HD21 -0.05 -0.12 0.03 -0.04 7.03 6.85 2x7fB1 ASN 81 HD22 -0.04 0.51 0.19 -0.04 7.74 8.36 2x7fB1 ILE 82 H 0.06 0.52 -0.31 -0.55 8.25 7.97 2x7fB1 ILE 82 HA 0.08 0.03 0.86 -0.75 4.18 4.40 2x7fB1 ILE 82 HB 0.03 0.04 0.06 -0.04 1.89 1.97 2x7fB1 ILE 82 HG12 0.24 -0.00 -0.06 -0.04 1.49 1.63 2x7fB1 ILE 82 HG13 0.08 -0.09 -0.63 -0.04 1.21 0.53 2x7fB1 ILE 82 HG23 0.13 0.07 -0.09 -0.04 0.93 1.00 2x7fB1 ILE 82 HD13 0.07 0.04 -0.05 -0.04 0.88 0.89 2x7fB1 ALA 83 H 0.04 0.35 0.05 -0.55 8.40 8.29 2x7fB1 ALA 83 HA -0.05 -0.03 0.37 -0.75 4.34 3.88 2x7fB1 ALA 83 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.33 2x7fB1 THR 84 H -0.11 0.02 0.23 -0.55 8.28 7.87 2x7fB1 THR 84 HA -0.19 0.22 0.56 -0.75 4.39 4.24 2x7fB1 THR 84 HB -0.10 -0.15 0.01 -0.04 4.32 4.05 2x7fB1 THR 84 HG23 0.09 0.06 -0.12 -0.04 1.22 1.21 2x7fB1 TYR 85 H -0.13 0.20 0.10 -0.55 8.29 7.92 2x7fB1 TYR 85 HA -0.17 0.03 0.56 -0.75 4.56 4.24 2x7fB1 TYR 85 HB2 -0.14 -0.03 -0.04 -0.04 3.06 2.81 2x7fB1 TYR 85 HB3 -0.12 0.11 -0.04 -0.04 2.98 2.88 2x7fB1 TYR 85 HD2 0.01 0.03 -0.14 -0.04 7.15 7.01 2x7fB1 TYR 85 HE2 0.00 0.00 -0.14 -0.04 6.85 6.67 2x7fB1 TYR 86 H -0.40 0.74 0.44 -0.55 8.29 8.51 2x7fB1 TYR 86 HA -0.10 0.18 0.88 -0.75 4.56 4.77 2x7fB1 TYR 86 HB2 -0.14 0.05 -0.18 -0.04 3.06 2.75 2x7fB1 TYR 86 HB3 0.01 -0.06 -0.08 -0.04 2.98 2.82 2x7fB1 TYR 86 HD2 0.01 0.08 -0.28 -0.04 7.15 6.92 2x7fB1 TYR 86 HE2 0.05 0.01 -0.11 -0.04 6.85 6.76 2x7fB1 GLY 87 H -0.92 0.31 0.27 -0.55 8.43 7.54 2x7fB1 GLY 87 HA2 -0.43 0.04 0.30 -0.51 4.01 3.41 2x7fB1 GLY 87 HA3 -0.23 0.15 0.59 -0.51 4.01 4.01 2x7fB1 ALA 88 H -0.28 0.29 0.22 -0.55 8.40 8.07 2x7fB1 ALA 88 HA 0.07 0.35 1.01 -0.75 4.34 5.02 2x7fB1 ALA 88 HB3 0.12 -0.00 -0.01 -0.04 1.41 1.47 2x7fB1 PHE 89 H 0.24 0.46 0.36 -0.55 8.34 8.85 2x7fB1 PHE 89 HA -0.02 0.18 0.78 -0.75 4.62 4.82 2x7fB1 PHE 89 HB2 -0.10 -0.10 -0.02 -0.04 3.15 2.89 2x7fB1 PHE 89 HB3 -0.21 0.10 0.00 -0.04 3.06 2.91 2x7fB1 PHE 89 HD2 0.03 0.06 -0.35 -0.04 7.28 6.97 2x7fB1 PHE 89 HE2 0.08 0.00 -0.20 -0.04 7.38 7.23 2x7fB1 PHE 89 HZ 0.31 0.01 -0.13 -0.04 7.32 7.48 2x7fB1 ILE 90 H 0.04 0.59 0.05 -0.55 8.25 8.39 2x7fB1 ILE 90 HA 0.01 0.25 1.00 -0.75 4.18 4.69 2x7fB1 ILE 90 HB 0.00 0.04 0.02 -0.04 1.89 1.91 2x7fB1 ILE 90 HG12 0.05 0.00 -0.05 -0.04 1.49 1.45 2x7fB1 ILE 90 HG13 0.04 -0.09 -0.35 -0.04 1.21 0.76 2x7fB1 ILE 90 HG23 0.00 -0.01 -0.27 -0.04 0.93 0.61 2x7fB1 ILE 90 HD13 0.02 0.03 -0.02 -0.04 0.88 0.88 2x7fB1 LYS 91 H -0.15 0.81 0.25 -0.55 8.42 8.77 2x7fB1 LYS 91 HA -0.28 0.01 0.76 -0.75 4.32 4.05 2x7fB1 LYS 91 HB2 -0.61 0.01 0.08 -0.04 1.87 1.31 2x7fB1 LYS 91 HB3 -0.04 -0.07 0.17 -0.04 1.79 1.82 2x7fB1 LYS 91 HG2 -0.27 0.01 0.07 -0.04 1.46 1.23 2x7fB1 LYS 91 HG3 -0.59 -0.04 0.01 -0.04 1.46 0.79 2x7fB1 LYS 91 HD2 0.17 -0.03 -0.04 -0.04 1.69 1.75 2x7fB1 LYS 91 HD3 0.01 0.04 -0.14 -0.04 1.68 1.55 2x7fB1 LYS 91 HE2 0.04 0.00 -0.02 -0.04 2.99 2.96 2x7fB1 LYS 91 HE3 -0.05 0.08 -0.02 -0.04 2.99 2.96 2x7fB1 LYS 92 H -0.09 0.15 0.17 -0.55 8.42 8.09 2x7fB1 LYS 92 HA -0.02 0.00 0.55 -0.75 4.32 4.10 2x7fB1 LYS 92 HB2 -0.04 -0.04 0.18 -0.04 1.87 1.93 2x7fB1 LYS 92 HB3 -0.02 0.07 0.05 -0.04 1.79 1.85 2x7fB1 LYS 92 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 2x7fB1 LYS 92 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.35 2x7fB1 LYS 92 HD2 -0.04 -0.05 0.11 -0.04 1.69 1.66 2x7fB1 LYS 92 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.66 2x7fB1 LYS 92 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.96 2x7fB1 LYS 92 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 2x7fB1 ASN 93 H 0.00 0.11 0.17 -0.55 8.53 8.26 2x7fB1 ASN 93 HA 0.00 0.13 0.79 -0.75 4.76 4.92 2x7fB1 ASN 93 HB2 0.02 0.03 -0.20 -0.04 2.88 2.68 2x7fB1 ASN 93 HB3 0.02 0.07 -0.01 -0.04 2.79 2.83 2x7fB1 ASN 93 HD21 0.08 -0.14 -0.03 -0.04 7.03 6.90 2x7fB1 ASN 93 HD22 0.05 0.56 0.07 -0.04 7.74 8.37 2x7fB1 PRO 94 HA 0.00 0.07 0.48 -0.51 4.44 4.49 2x7fB1 PRO 94 HB2 0.01 0.09 0.01 -0.04 2.28 2.35 2x7fB1 PRO 94 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 2x7fB1 PRO 94 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2x7fB1 PRO 94 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2x7fB1 PRO 94 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 2x7fB1 PRO 94 HD3 0.01 0.10 0.21 -0.04 3.65 3.92 2x7fB1 PRO 95 HA 0.01 0.06 0.40 -0.51 4.44 4.40 2x7fB1 PRO 95 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 2x7fB1 PRO 95 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2x7fB1 PRO 95 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2x7fB1 PRO 95 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2x7fB1 PRO 95 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2x7fB1 PRO 95 HD3 0.00 0.11 0.23 -0.04 3.65 3.95 2x7fB1 GLY 96 H 0.01 0.11 0.07 -0.55 8.43 8.08 2x7fB1 GLY 96 HA2 0.01 -0.03 0.35 -0.51 4.01 3.84 2x7fB1 GLY 96 HA3 0.01 0.13 0.55 -0.51 4.01 4.19 2x7fB1 MET 97 H 0.02 0.47 -0.72 -0.55 8.47 7.68 2x7fB1 MET 97 HA 0.03 0.03 0.75 -0.75 4.52 4.57 2x7fB1 MET 97 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.09 2x7fB1 MET 97 HB3 0.02 0.09 0.04 -0.04 2.03 2.14 2x7fB1 MET 97 HG2 0.04 0.12 -0.07 -0.04 2.63 2.67 2x7fB1 MET 97 HG3 0.03 -0.05 0.03 -0.04 2.56 2.53 2x7fB1 MET 97 HE3 0.05 -0.00 -0.03 -0.04 2.10 2.08 2x7fB1 ASP 98 H 0.03 0.09 0.09 -0.55 8.40 8.07 2x7fB1 ASP 98 HA 0.03 0.04 0.43 -0.75 4.63 4.37 2x7fB1 ASP 98 HB2 0.04 0.01 -0.05 -0.04 2.71 2.67 2x7fB1 ASP 98 HB3 0.03 0.02 0.09 -0.04 2.70 2.81 2x7fB1 ASP 99 H 0.03 0.10 0.21 -0.55 8.40 8.20 2x7fB1 ASP 99 HA 0.03 0.19 0.66 -0.75 4.63 4.76 2x7fB1 ASP 99 HB2 0.03 -0.02 0.14 -0.04 2.71 2.81 2x7fB1 ASP 99 HB3 0.02 0.04 -0.05 -0.04 2.70 2.67 2x7fB1 GLN 100 H 0.07 0.47 0.30 -0.55 8.47 8.76 2x7fB1 GLN 100 HA 0.13 0.14 0.99 -0.75 4.36 4.87 2x7fB1 GLN 100 HB2 0.29 -0.04 0.08 -0.04 2.15 2.43 2x7fB1 GLN 100 HB3 0.34 0.02 -0.13 -0.04 2.02 2.20 2x7fB1 GLN 100 HG2 0.13 -0.05 -0.22 -0.04 2.40 2.22 2x7fB1 GLN 100 HG3 0.12 0.12 -0.20 -0.04 2.39 2.38 2x7fB1 GLN 100 HE21 0.09 -0.00 -0.08 -0.04 6.97 6.94 2x7fB1 GLN 100 HE22 0.11 -0.02 -0.13 -0.04 7.69 7.60 2x7fB1 LEU 101 H 0.17 0.92 0.40 -0.55 8.37 9.31 2x7fB1 LEU 101 HA 0.17 0.24 1.06 -0.75 4.35 5.07 2x7fB1 LEU 101 HB2 0.11 -0.04 0.05 -0.04 1.64 1.71 2x7fB1 LEU 101 HB3 0.14 -0.02 0.12 -0.04 1.64 1.83 2x7fB1 LEU 101 HG 0.16 0.13 0.00 -0.04 1.64 1.89 2x7fB1 LEU 101 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.85 2x7fB1 LEU 101 HD23 0.13 -0.02 -0.23 -0.04 0.89 0.73 2x7fB1 TRP 102 H 0.37 0.79 0.33 -0.55 7.97 8.91 2x7fB1 TRP 102 HA 0.06 0.29 0.89 -0.75 4.62 5.10 2x7fB1 TRP 102 HB2 0.18 -0.06 0.11 -0.04 3.23 3.42 2x7fB1 TRP 102 HB3 0.05 -0.01 -0.16 -0.04 3.23 3.07 2x7fB1 TRP 102 HD1 0.03 -0.07 -0.84 -0.04 7.22 6.30 2x7fB1 TRP 102 HE1 -0.04 0.01 -0.14 -0.04 10.20 9.98 2x7fB1 TRP 102 HE3 -0.12 -0.01 -0.20 -0.04 7.59 7.21 2x7fB1 TRP 102 HZ2 -0.10 0.02 -0.07 -0.04 7.44 7.25 2x7fB1 TRP 102 HZ3 -0.04 0.06 -0.41 -0.04 7.13 6.70 2x7fB1 TRP 102 HH2 -0.08 -0.03 -0.06 -0.04 7.19 6.98 2x7fB1 LEU 103 H 0.14 0.83 0.27 -0.55 8.37 9.06 2x7fB1 LEU 103 HA 0.15 0.15 0.87 -0.75 4.35 4.77 2x7fB1 LEU 103 HB2 0.12 0.04 0.09 -0.04 1.64 1.85 2x7fB1 LEU 103 HB3 0.07 -0.13 0.26 -0.04 1.64 1.80 2x7fB1 LEU 103 HG 0.17 0.04 -0.08 -0.04 1.64 1.73 2x7fB1 LEU 103 HD13 0.19 0.01 -0.03 -0.04 0.93 1.05 2x7fB1 LEU 103 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 2x7fB1 VAL 104 H 0.02 0.64 0.29 -0.55 8.24 8.63 2x7fB1 VAL 104 HA -0.10 0.16 0.79 -0.75 4.13 4.23 2x7fB1 VAL 104 HB -0.10 0.00 0.00 -0.04 2.12 1.99 2x7fB1 VAL 104 HG13 -0.52 -0.01 -0.24 -0.04 0.97 0.16 2x7fB1 VAL 104 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 2x7fB1 MET 105 H -0.10 0.86 0.36 -0.55 8.47 9.04 2x7fB1 MET 105 HA -0.41 0.15 0.96 -0.75 4.52 4.47 2x7fB1 MET 105 HB2 -0.09 -0.02 -0.06 -0.04 2.15 1.94 2x7fB1 MET 105 HB3 -0.15 0.02 -0.04 -0.04 2.03 1.83 2x7fB1 MET 105 HG2 -0.04 0.02 -0.39 -0.04 2.63 2.19 2x7fB1 MET 105 HG3 -0.03 -0.07 -0.13 -0.04 2.56 2.29 2x7fB1 MET 105 HE3 -0.01 0.00 -0.21 -0.04 2.10 1.84 2x7fB1 GLU 106 H -0.50 0.54 0.15 -0.55 8.60 8.24 2x7fB1 GLU 106 HA -0.11 0.04 0.41 -0.75 4.29 3.88 2x7fB1 GLU 106 HB2 -0.26 0.07 0.16 -0.04 2.09 2.02 2x7fB1 GLU 106 HB3 -0.17 -0.12 0.18 -0.04 1.99 1.85 2x7fB1 GLU 106 HG2 -0.02 -0.01 -0.38 -0.04 2.34 1.89 2x7fB1 GLU 106 HG3 0.09 0.03 0.01 -0.04 2.34 2.42 2x7fB1 PHE 107 H 0.26 0.22 0.16 -0.55 8.34 8.43 2x7fB1 PHE 107 HA -0.03 0.12 0.66 -0.75 4.62 4.62 2x7fB1 PHE 107 HB2 0.05 -0.07 -0.34 -0.04 3.15 2.75 2x7fB1 PHE 107 HB3 0.05 0.02 -0.09 -0.04 3.06 3.01 2x7fB1 PHE 107 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.06 2x7fB1 PHE 107 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 2x7fB1 PHE 107 HZ 0.00 0.08 -0.04 -0.04 7.32 7.32 2x7fB1 CYS 108 H -0.55 0.25 -0.06 -0.55 8.50 7.60 2x7fB1 CYS 108 HA -0.23 -0.01 0.65 -0.75 4.58 4.23 2x7fB1 CYS 108 HB2 -0.24 -0.02 0.06 -0.04 2.97 2.73 2x7fB1 CYS 108 HB3 -0.17 0.11 -0.30 -0.04 2.97 2.57 2x7fB1 GLY 109 H -0.35 0.07 0.04 -0.55 8.43 7.65 2x7fB1 GLY 109 HA2 -0.70 0.09 0.38 -0.51 4.01 3.27 2x7fB1 GLY 109 HA3 -0.14 0.01 0.26 -0.51 4.01 3.63 2x7fB1 ALA 110 H -0.15 0.13 -0.23 -0.55 8.40 7.60 2x7fB1 ALA 110 HA -0.04 0.14 0.43 -0.75 4.34 4.11 2x7fB1 ALA 110 HB3 -0.05 -0.00 -0.20 -0.04 1.41 1.12 2x7fB1 GLY 111 H -0.17 0.18 -0.52 -0.55 8.43 7.38 2x7fB1 GLY 111 HA2 -0.09 0.02 0.28 -0.51 4.01 3.72 2x7fB1 GLY 111 HA3 -0.03 0.11 0.52 -0.51 4.01 4.10 2x7fB1 SER 112 H -0.01 0.07 0.16 -0.55 8.46 8.13 2x7fB1 SER 112 HA -0.04 0.26 0.64 -0.75 4.49 4.59 2x7fB1 SER 112 HB2 -0.01 0.21 0.19 -0.04 3.95 4.29 2x7fB1 SER 112 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 2x7fB1 VAL 113 H -0.02 0.75 0.36 -0.55 8.24 8.78 2x7fB1 VAL 113 HA 0.01 0.08 0.43 -0.75 4.13 3.89 2x7fB1 VAL 113 HB -0.01 0.06 0.26 -0.04 2.12 2.39 2x7fB1 VAL 113 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 2x7fB1 VAL 113 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 2x7fB1 THR 114 H 0.01 0.16 -0.28 -0.55 8.28 7.61 2x7fB1 THR 114 HA 0.06 0.14 0.35 -0.75 4.39 4.19 2x7fB1 THR 114 HB 0.01 -0.02 -0.05 -0.04 4.32 4.23 2x7fB1 THR 114 HG23 0.05 0.05 -0.08 -0.04 1.22 1.19 2x7fB1 ASP 115 H 0.02 0.05 -0.31 -0.55 8.40 7.62 2x7fB1 ASP 115 HA 0.04 0.07 0.41 -0.75 4.63 4.40 2x7fB1 ASP 115 HB2 0.02 0.20 0.10 -0.04 2.71 3.00 2x7fB1 ASP 115 HB3 0.04 0.09 0.00 -0.04 2.70 2.79 2x7fB1 LEU 116 H 0.04 0.38 -0.22 -0.55 8.37 8.01 2x7fB1 LEU 116 HA 0.09 0.06 0.30 -0.75 4.35 4.04 2x7fB1 LEU 116 HB2 0.01 0.08 0.01 -0.04 1.64 1.70 2x7fB1 LEU 116 HB3 0.04 0.09 0.10 -0.04 1.64 1.82 2x7fB1 LEU 116 HG 0.04 -0.01 -0.16 -0.04 1.64 1.47 2x7fB1 LEU 116 HD13 -0.16 0.00 -0.05 -0.04 0.93 0.68 2x7fB1 LEU 116 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.73 2x7fB1 ILE 117 H 0.07 0.40 -0.29 -0.55 8.25 7.88 2x7fB1 ILE 117 HA 0.09 0.01 0.35 -0.75 4.18 3.88 2x7fB1 ILE 117 HB 0.07 0.06 0.12 -0.04 1.89 2.10 2x7fB1 ILE 117 HG12 0.09 0.03 -0.06 -0.04 1.49 1.51 2x7fB1 ILE 117 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.18 2x7fB1 ILE 117 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 2x7fB1 ILE 117 HD13 0.09 -0.03 -0.28 -0.04 0.88 0.62 2x7fB1 LYS 118 H 0.07 0.38 -0.12 -0.55 8.42 8.19 2x7fB1 LYS 118 HA 0.06 0.02 0.38 -0.75 4.32 4.03 2x7fB1 ASN 119 H 0.11 0.31 -0.35 -0.55 8.53 8.06 2x7fB1 ASN 119 HA 0.08 0.06 0.61 -0.75 4.76 4.76 2x7fB1 ASN 119 HB2 0.22 0.03 0.03 -0.04 2.88 3.12 2x7fB1 ASN 119 HB3 0.14 -0.06 0.04 -0.04 2.79 2.87 2x7fB1 ASN 119 HD21 0.06 -0.07 -0.07 -0.04 7.03 6.91 2x7fB1 ASN 119 HD22 0.11 -0.02 -0.11 -0.04 7.74 7.68 2x7fB1 THR 120 H 0.16 0.30 -0.23 -0.55 8.28 7.95 2x7fB1 THR 120 HA 0.30 -0.03 0.64 -0.75 4.39 4.55 2x7fB1 THR 120 HB 0.12 0.06 0.09 -0.04 4.32 4.55 2x7fB1 THR 120 HG23 0.05 0.00 0.04 -0.04 1.22 1.28 2x7fB1 LYS 121 H 0.09 0.07 0.18 -0.55 8.42 8.21 2x7fB1 LYS 121 HA 0.04 0.06 0.50 -0.75 4.32 4.17 2x7fB1 GLY 122 H 0.03 0.16 0.19 -0.55 8.43 8.26 2x7fB1 GLY 122 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2x7fB1 GLY 122 HA3 0.01 0.06 0.45 -0.51 4.01 4.02 2x7fB1 ASN 123 H 0.05 0.33 -0.31 -0.55 8.53 8.05 2x7fB1 ASN 123 HA 0.07 0.38 0.26 -0.75 4.76 4.71 2x7fB1 ASN 123 HB2 0.04 0.01 -0.09 -0.04 2.88 2.80 2x7fB1 ASN 123 HB3 0.05 -0.03 0.12 -0.04 2.79 2.90 2x7fB1 ASN 123 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 2x7fB1 ASN 123 HD22 0.03 -0.02 -0.08 -0.04 7.74 7.63 2x7fB1 THR 124 H 0.05 0.22 -0.30 -0.55 8.28 7.70 2x7fB1 THR 124 HA 0.12 0.22 0.60 -0.75 4.39 4.57 2x7fB1 THR 124 HB 0.26 0.04 0.08 -0.04 4.32 4.66 2x7fB1 THR 124 HG23 0.14 0.05 -0.14 -0.04 1.22 1.23 2x7fB1 LEU 125 H 0.13 0.58 0.23 -0.55 8.37 8.76 2x7fB1 LEU 125 HA -0.07 0.15 0.89 -0.75 4.35 4.57 2x7fB1 LEU 125 HB2 0.11 0.00 -0.03 -0.04 1.64 1.68 2x7fB1 LEU 125 HB3 0.21 -0.11 -0.01 -0.04 1.64 1.69 2x7fB1 LEU 125 HG 0.12 0.13 -0.12 -0.04 1.64 1.73 2x7fB1 LEU 125 HD13 0.19 -0.03 -0.11 -0.04 0.93 0.93 2x7fB1 LEU 125 HD23 0.26 0.03 -0.18 -0.04 0.89 0.95 2x7fB1 LYS 126 H -0.65 0.14 0.14 -0.55 8.42 7.50 2x7fB1 LYS 126 HA -0.14 0.13 0.49 -0.75 4.32 4.05 2x7fB1 LYS 126 HB2 -1.18 -0.04 0.15 -0.04 1.87 0.76 2x7fB1 LYS 126 HB3 -0.33 -0.11 0.08 -0.04 1.79 1.39 2x7fB1 LYS 126 HG2 -0.33 0.05 0.07 -0.04 1.46 1.20 2x7fB1 LYS 126 HG3 -0.72 0.10 0.09 -0.04 1.46 0.89 2x7fB1 LYS 126 HD2 -0.82 -0.04 0.03 -0.04 1.69 0.81 2x7fB1 LYS 126 HD3 -0.27 -0.02 0.03 -0.04 1.68 1.38 2x7fB1 GLU 127 H 0.10 0.20 0.20 -0.55 8.60 8.56 2x7fB1 GLU 127 HA -0.05 0.13 0.38 -0.75 4.29 4.00 2x7fB1 GLU 127 HB2 0.27 0.06 0.20 -0.04 2.09 2.59 2x7fB1 GLU 127 HB3 0.13 0.01 0.06 -0.04 1.99 2.15 2x7fB1 GLU 127 HG2 -0.02 0.01 0.07 -0.04 2.34 2.35 2x7fB1 GLU 127 HG3 -0.02 0.08 0.09 -0.04 2.34 2.45 2x7fB1 GLU 128 H 0.02 0.08 -0.23 -0.55 8.60 7.93 2x7fB1 GLU 128 HA -0.01 0.12 0.42 -0.75 4.29 4.07 2x7fB1 TRP 129 H 0.25 0.23 -0.27 -0.55 7.97 7.62 2x7fB1 TRP 129 HA 0.01 0.07 0.45 -0.75 4.62 4.40 2x7fB1 TRP 129 HB2 -0.01 0.20 0.09 -0.04 3.23 3.48 2x7fB1 TRP 129 HB3 -0.01 0.04 -0.04 -0.04 3.23 3.18 2x7fB1 TRP 129 HD1 -0.03 -0.14 -0.14 -0.04 7.22 6.86 2x7fB1 TRP 129 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.11 2x7fB1 TRP 129 HE3 -0.09 0.03 -0.01 -0.04 7.59 7.48 2x7fB1 TRP 129 HZ2 0.02 0.01 -0.12 -0.04 7.44 7.32 2x7fB1 TRP 129 HZ3 -0.45 0.11 -0.01 -0.04 7.13 6.74 2x7fB1 TRP 129 HH2 0.04 0.06 -0.01 -0.04 7.19 7.24 2x7fB1 ILE 130 H 0.12 0.41 -0.17 -0.55 8.25 8.06 2x7fB1 ILE 130 HA 0.06 0.03 0.35 -0.75 4.18 3.87 2x7fB1 ILE 130 HB -0.16 0.10 0.10 -0.04 1.89 1.88 2x7fB1 ILE 130 HG12 0.02 -0.02 -0.10 -0.04 1.49 1.34 2x7fB1 ILE 130 HG13 0.04 0.04 -0.20 -0.04 1.21 1.06 2x7fB1 ILE 130 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.71 2x7fB1 ILE 130 HD13 -0.18 0.02 -0.19 -0.04 0.88 0.49 2x7fB1 ALA 131 H -0.15 0.45 -0.18 -0.55 8.40 7.97 2x7fB1 ALA 131 HA -0.68 0.00 0.26 -0.75 4.34 3.17 2x7fB1 ALA 131 HB3 -0.77 0.07 0.07 -0.04 1.41 0.74 2x7fB1 TYR 132 H 0.04 0.27 -0.37 -0.55 8.29 7.68 2x7fB1 TYR 132 HA -0.12 0.06 0.44 -0.75 4.56 4.19 2x7fB1 TYR 132 HB2 -0.08 -0.02 0.10 -0.04 3.06 3.01 2x7fB1 TYR 132 HB3 -0.08 0.09 0.17 -0.04 2.98 3.12 2x7fB1 TYR 132 HD2 -0.12 0.00 -0.01 -0.04 7.15 6.98 2x7fB1 TYR 132 HE2 -0.10 0.07 0.00 -0.04 6.85 6.78 2x7fB1 ILE 133 H 0.00 0.61 -0.02 -0.55 8.25 8.29 2x7fB1 ILE 133 HA -0.28 0.01 0.37 -0.75 4.18 3.52 2x7fB1 ILE 133 HB 0.00 0.07 0.11 -0.04 1.89 2.03 2x7fB1 ILE 133 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.33 2x7fB1 ILE 133 HG13 0.07 0.04 0.04 -0.04 1.21 1.32 2x7fB1 ILE 133 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2x7fB1 ILE 133 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.74 2x7fB1 CYS 134 H -0.07 0.78 -0.09 -0.55 8.50 8.58 2x7fB1 CYS 134 HA 0.01 -0.04 0.35 -0.75 4.58 4.14 2x7fB1 CYS 134 HB2 -0.13 0.10 0.02 -0.04 2.97 2.93 2x7fB1 CYS 134 HB3 0.03 -0.05 -0.08 -0.04 2.97 2.83 2x7fB1 ARG 135 H -0.17 0.51 -0.29 -0.55 8.46 7.96 2x7fB1 ARG 135 HA -0.07 -0.01 0.42 -0.75 4.34 3.93 2x7fB1 ARG 135 HB2 -0.15 0.21 0.21 -0.04 1.90 2.12 2x7fB1 ARG 135 HB3 -0.16 0.08 0.18 -0.04 1.80 1.85 2x7fB1 ARG 135 HG2 -0.05 -0.12 0.06 -0.04 1.67 1.52 2x7fB1 ARG 135 HG3 -0.06 0.20 0.05 -0.04 1.67 1.81 2x7fB1 ARG 135 HD2 -0.09 0.02 -0.08 -0.04 3.22 3.03 2x7fB1 ARG 135 HD3 -0.03 -0.08 -0.08 -0.04 3.22 2.98 2x7fB1 GLU 136 H -0.25 0.50 -0.13 -0.55 8.60 8.18 2x7fB1 GLU 136 HA -0.11 0.00 0.47 -0.75 4.29 3.89 2x7fB1 GLU 136 HB2 -0.30 0.11 0.16 -0.04 2.09 2.01 2x7fB1 GLU 136 HB3 -0.18 0.02 0.09 -0.04 1.99 1.87 2x7fB1 GLU 136 HG2 -0.75 0.28 0.09 -0.04 2.34 1.92 2x7fB1 GLU 136 HG3 -0.65 -0.07 0.05 -0.04 2.34 1.62 2x7fB1 ILE 137 H -0.10 0.53 -0.13 -0.55 8.25 8.01 2x7fB1 ILE 137 HA -0.07 0.04 0.42 -0.75 4.18 3.81 2x7fB1 ILE 137 HB -0.02 0.14 0.12 -0.04 1.89 2.08 2x7fB1 ILE 137 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.25 2x7fB1 ILE 137 HG13 -0.08 0.10 -0.01 -0.04 1.21 1.17 2x7fB1 ILE 137 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 2x7fB1 ILE 137 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 2x7fB1 LEU 138 H -0.02 0.62 -0.15 -0.55 8.37 8.26 2x7fB1 LEU 138 HA -0.01 -0.06 0.35 -0.75 4.35 3.87 2x7fB1 LEU 138 HB2 0.04 0.34 0.18 -0.04 1.64 2.15 2x7fB1 LEU 138 HB3 0.02 0.11 0.05 -0.04 1.64 1.78 2x7fB1 LEU 138 HG 0.08 -0.02 -0.07 -0.04 1.64 1.59 2x7fB1 LEU 138 HD13 0.09 -0.03 -0.00 -0.04 0.93 0.95 2x7fB1 LEU 138 HD23 0.19 0.00 -0.19 -0.04 0.89 0.85 2x7fB1 ARG 139 H -0.03 0.52 -0.20 -0.55 8.46 8.20 2x7fB1 ARG 139 HA 0.00 0.01 0.46 -0.75 4.34 4.05 2x7fB1 ARG 139 HB2 0.02 0.12 0.18 -0.04 1.90 2.18 2x7fB1 ARG 139 HB3 0.13 -0.07 0.01 -0.04 1.80 1.83 2x7fB1 ARG 139 HG2 0.04 -0.06 0.03 -0.04 1.67 1.64 2x7fB1 ARG 139 HG3 0.00 0.13 0.04 -0.04 1.67 1.80 2x7fB1 ARG 139 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.11 2x7fB1 ARG 139 HD3 0.04 -0.06 -0.01 -0.04 3.22 3.15 2x7fB1 GLY 140 H -0.05 0.51 -0.16 -0.55 8.43 8.17 2x7fB1 GLY 140 HA2 -0.33 -0.05 0.36 -0.51 4.01 3.49 2x7fB1 GLY 140 HA3 -0.07 0.17 0.31 -0.51 4.01 3.91 2x7fB1 LEU 141 H -0.12 0.70 -0.03 -0.55 8.37 8.38 2x7fB1 LEU 141 HA -0.25 -0.01 0.41 -0.75 4.35 3.74 2x7fB1 LEU 141 HB2 -0.14 0.12 0.15 -0.04 1.64 1.72 2x7fB1 LEU 141 HB3 -0.46 -0.09 -0.01 -0.04 1.64 1.03 2x7fB1 LEU 141 HG -0.10 0.16 -0.01 -0.04 1.64 1.64 2x7fB1 LEU 141 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 2x7fB1 LEU 141 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.80 2x7fB1 SER 142 H -0.14 0.70 -0.15 -0.55 8.46 8.32 2x7fB1 SER 142 HA -0.10 -0.12 0.39 -0.75 4.49 3.90 2x7fB1 SER 142 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 2x7fB1 SER 142 HB3 -0.03 0.23 0.20 -0.04 3.93 4.28 2x7fB1 HIS 143 H -0.11 0.46 -0.25 -0.55 8.41 7.96 2x7fB1 HIS 143 HA 0.01 -0.00 0.40 -0.75 4.63 4.28 2x7fB1 HIS 143 HB2 -0.57 -0.05 0.11 -0.04 3.26 2.71 2x7fB1 HIS 143 HB3 -0.45 0.23 0.18 -0.04 3.20 3.11 2x7fB1 HIS 143 HD2 -0.07 0.04 -0.09 -0.04 6.97 6.80 2x7fB1 HIS 143 HE1 0.03 0.01 -0.09 -0.04 7.75 7.67 2x7fB1 LEU 144 H -0.08 0.39 -0.11 -0.55 8.37 8.03 2x7fB1 LEU 144 HA -0.16 0.07 0.41 -0.75 4.35 3.92 2x7fB1 LEU 144 HB2 -0.07 0.03 0.18 -0.04 1.64 1.75 2x7fB1 LEU 144 HB3 0.09 0.03 -0.08 -0.04 1.64 1.63 2x7fB1 LEU 144 HG 0.14 0.16 0.02 -0.04 1.64 1.92 2x7fB1 LEU 144 HD13 0.33 -0.04 -0.13 -0.04 0.93 1.04 2x7fB1 LEU 144 HD23 0.14 0.00 -0.10 -0.04 0.89 0.90 2x7fB1 HIS 145 H -0.18 0.66 0.02 -0.55 8.41 8.37 2x7fB1 HIS 145 HA -0.64 0.03 0.50 -0.75 4.63 3.76 2x7fB1 HIS 145 HB2 -0.23 0.06 0.16 -0.04 3.26 3.21 2x7fB1 HIS 145 HB3 -0.67 -0.11 0.09 -0.04 3.20 2.46 2x7fB1 HIS 145 HD2 0.01 0.41 0.06 -0.04 6.97 7.40 2x7fB1 HIS 145 HE1 0.11 -0.01 0.01 -0.04 7.75 7.82 2x7fB1 GLN 146 H -0.11 0.59 -0.10 -0.55 8.47 8.30 2x7fB1 GLN 146 HA -0.15 -0.05 0.41 -0.75 4.36 3.82 2x7fB1 GLN 146 HB2 -0.06 0.20 0.19 -0.04 2.15 2.45 2x7fB1 GLN 146 HB3 -0.19 -0.02 -0.00 -0.04 2.02 1.76 2x7fB1 GLN 146 HG2 -0.06 -0.07 0.07 -0.04 2.40 2.30 2x7fB1 GLN 146 HG3 -0.05 -0.01 0.08 -0.04 2.39 2.38 2x7fB1 GLN 146 HE21 0.09 -0.05 -0.08 -0.04 6.97 6.90 2x7fB1 GLN 146 HE22 0.02 0.08 -0.31 -0.04 7.69 7.44 2x7fB1 HIS 147 H -0.05 0.30 -0.42 -0.55 8.41 7.69 2x7fB1 HIS 147 HA -0.05 0.08 0.61 -0.75 4.63 4.51 2x7fB1 HIS 147 HB2 -0.33 0.09 0.14 -0.04 3.26 3.13 2x7fB1 HIS 147 HB3 -0.18 -0.05 0.13 -0.04 3.20 3.06 2x7fB1 HIS 147 HD2 0.21 -0.03 0.01 -0.04 6.97 7.11 2x7fB1 HIS 147 HE1 -0.04 -0.07 -0.01 -0.04 7.75 7.58 2x7fB1 LYS 148 H -0.15 0.38 -0.55 -0.55 8.42 7.56 2x7fB1 LYS 148 HA 0.16 -0.01 0.31 -0.75 4.32 4.03 2x7fB1 LYS 148 HB2 0.10 0.04 0.23 -0.04 1.87 2.19 2x7fB1 LYS 148 HB3 0.26 -0.10 0.13 -0.04 1.79 2.04 2x7fB1 LYS 148 HG2 0.00 0.06 -0.35 -0.04 1.46 1.13 2x7fB1 LYS 148 HG3 0.05 0.01 -0.16 -0.04 1.46 1.31 2x7fB1 LYS 148 HD2 0.10 -0.06 0.01 -0.04 1.69 1.71 2x7fB1 LYS 148 HD3 0.14 -0.01 0.03 -0.04 1.68 1.80 2x7fB1 LYS 148 HE2 0.04 -0.07 0.02 -0.04 2.99 2.93 2x7fB1 LYS 148 HE3 -0.01 0.12 0.02 -0.04 2.99 3.08 2x7fB1 VAL 149 H -0.01 0.58 -0.03 -0.55 8.24 8.24 2x7fB1 VAL 149 HA 0.04 0.14 0.79 -0.75 4.13 4.35 2x7fB1 VAL 149 HB -0.17 -0.00 -0.00 -0.04 2.12 1.90 2x7fB1 VAL 149 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 2x7fB1 VAL 149 HG23 -0.83 0.05 -0.20 -0.04 0.95 -0.07 2x7fB1 ILE 150 H 0.14 0.29 0.06 -0.55 8.25 8.20 2x7fB1 ILE 150 HA 0.35 0.05 0.74 -0.75 4.18 4.56 2x7fB1 ILE 150 HB 0.14 0.12 -0.01 -0.04 1.89 2.10 2x7fB1 ILE 150 HG12 0.15 -0.11 -0.26 -0.04 1.49 1.22 2x7fB1 ILE 150 HG13 0.13 0.06 -0.19 -0.04 1.21 1.16 2x7fB1 ILE 150 HG23 0.21 -0.06 -0.04 -0.04 0.93 1.00 2x7fB1 ILE 150 HD13 -0.12 0.04 -0.15 -0.04 0.88 0.61 2x7fB1 HIS 151 H 0.31 0.10 0.09 -0.55 8.41 8.36 2x7fB1 HIS 151 HA -0.01 0.17 0.45 -0.75 4.63 4.49 2x7fB1 HIS 151 HB2 -0.02 0.08 0.04 -0.04 3.26 3.32 2x7fB1 HIS 151 HB3 -0.00 -0.13 0.07 -0.04 3.20 3.10 2x7fB1 HIS 151 HD2 -0.51 0.01 -0.12 -0.04 6.97 6.31 2x7fB1 HIS 151 HE1 -0.22 0.09 0.03 -0.04 7.75 7.60 2x7fB1 ARG 152 H 0.19 0.00 -0.11 -0.55 8.46 7.99 2x7fB1 ARG 152 HA 0.10 -0.03 0.20 -0.75 4.34 3.86 2x7fB1 ARG 152 HB2 0.05 0.20 -0.61 -0.04 1.90 1.50 2x7fB1 ARG 152 HB3 0.04 0.01 -0.06 -0.04 1.80 1.75 2x7fB1 ARG 152 HG2 0.17 -0.12 -0.20 -0.04 1.67 1.48 2x7fB1 ARG 152 HG3 0.15 0.17 -0.16 -0.04 1.67 1.79 2x7fB1 ARG 152 HD2 -0.00 -0.08 0.02 -0.04 3.22 3.12 2x7fB1 ARG 152 HD3 0.14 -0.03 -0.05 -0.04 3.22 3.24 2x7fB1 ASP 153 H 0.50 0.07 -0.65 -0.55 8.40 7.78 2x7fB1 ASP 153 HA 0.04 0.19 0.62 -0.75 4.63 4.72 2x7fB1 ASP 153 HB2 0.00 0.01 -0.29 -0.04 2.71 2.40 2x7fB1 ASP 153 HB3 0.08 0.07 0.09 -0.04 2.70 2.89 2x7fB1 ILE 154 H 0.02 0.10 -0.10 -0.55 8.25 7.72 2x7fB1 ILE 154 HA -0.32 0.12 0.59 -0.75 4.18 3.83 2x7fB1 ILE 154 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 2x7fB1 ILE 154 HG12 -0.18 -0.19 -0.03 -0.04 1.49 1.04 2x7fB1 ILE 154 HG13 -0.10 0.05 0.00 -0.04 1.21 1.12 2x7fB1 ILE 154 HG23 -0.06 0.02 -0.25 -0.04 0.93 0.60 2x7fB1 ILE 154 HD13 -0.68 0.04 -0.07 -0.04 0.88 0.13 2x7fB1 LYS 155 H -0.28 0.37 0.22 -0.55 8.42 8.18 2x7fB1 LYS 155 HA -0.56 0.15 0.36 -0.75 4.32 3.51 2x7fB1 LYS 155 HB2 -1.75 -0.08 0.07 -0.04 1.87 0.07 2x7fB1 LYS 155 HB3 -1.79 0.21 -0.01 -0.04 1.79 0.15 2x7fB1 LYS 155 HG2 -0.44 0.19 -0.32 -0.04 1.46 0.85 2x7fB1 LYS 155 HG3 -0.47 -0.24 -0.13 -0.04 1.46 0.58 2x7fB1 LYS 155 HD2 -0.97 -0.03 -0.05 -0.04 1.69 0.60 2x7fB1 LYS 155 HD3 -0.77 0.09 -0.10 -0.04 1.68 0.85 2x7fB1 GLY 156 H -0.18 0.27 0.09 -0.55 8.43 8.06 2x7fB1 GLY 156 HA2 -0.04 0.12 0.36 -0.51 4.01 3.94 2x7fB1 GLY 156 HA3 -0.01 0.13 0.29 -0.51 4.01 3.92 2x7fB1 GLN 157 H -0.25 0.13 -0.23 -0.55 8.47 7.57 2x7fB1 GLN 157 HA -0.04 0.01 0.37 -0.75 4.36 3.95 2x7fB1 GLN 157 HB2 -0.18 0.03 0.08 -0.04 2.15 2.04 2x7fB1 GLN 157 HB3 -0.22 0.04 -0.01 -0.04 2.02 1.78 2x7fB1 GLN 157 HG2 -0.01 0.00 0.04 -0.04 2.40 2.40 2x7fB1 GLN 157 HG3 -0.09 0.06 0.05 -0.04 2.39 2.37 2x7fB1 GLN 157 HE21 -0.45 -0.24 0.07 -0.04 6.97 6.31 2x7fB1 GLN 157 HE22 -0.32 0.07 -0.08 -0.04 7.69 7.31 2x7fB1 ASN 158 H -0.16 0.42 -0.33 -0.55 8.53 7.92 2x7fB1 ASN 158 HA 0.03 0.10 0.71 -0.75 4.76 4.85 2x7fB1 ASN 158 HB2 -0.15 -0.01 0.21 -0.04 2.88 2.90 2x7fB1 ASN 158 HB3 -0.04 0.14 0.24 -0.04 2.79 3.09 2x7fB1 ASN 158 HD21 -0.03 -0.16 -0.01 -0.04 7.03 6.78 2x7fB1 ASN 158 HD22 -0.03 0.69 0.18 -0.04 7.74 8.54 2x7fB1 VAL 159 H -0.07 0.37 -0.21 -0.55 8.24 7.77 2x7fB1 VAL 159 HA -0.08 0.19 0.84 -0.75 4.13 4.33 2x7fB1 VAL 159 HB -0.06 -0.09 0.16 -0.04 2.12 2.09 2x7fB1 VAL 159 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.73 2x7fB1 VAL 159 HG23 -0.11 0.03 -0.17 -0.04 0.95 0.66 2x7fB1 LEU 160 H -0.06 0.78 0.26 -0.55 8.37 8.80 2x7fB1 LEU 160 HA -0.06 0.17 0.92 -0.75 4.35 4.62 2x7fB1 LEU 160 HB2 -0.09 -0.00 -0.11 -0.04 1.64 1.40 2x7fB1 LEU 160 HB3 -0.11 0.04 -0.08 -0.04 1.64 1.45 2x7fB1 LEU 160 HG -0.07 0.02 -0.23 -0.04 1.64 1.31 2x7fB1 LEU 160 HD13 -0.14 -0.00 -0.11 -0.04 0.93 0.63 2x7fB1 LEU 160 HD23 -0.05 -0.00 -0.32 -0.04 0.89 0.48 2x7fB1 LEU 161 H -0.09 0.66 0.15 -0.55 8.37 8.54 2x7fB1 LEU 161 HA -0.06 0.35 0.92 -0.75 4.35 4.81 2x7fB1 LEU 161 HB2 -0.07 0.05 -0.11 -0.04 1.64 1.46 2x7fB1 LEU 161 HB3 -0.07 -0.00 -0.09 -0.04 1.64 1.44 2x7fB1 LEU 161 HG -0.06 -0.09 -0.51 -0.04 1.64 0.94 2x7fB1 LEU 161 HD13 -0.06 0.03 -0.23 -0.04 0.93 0.63 2x7fB1 LEU 161 HD23 -0.06 -0.00 -0.24 -0.04 0.89 0.55 2x7fB1 THR 162 H -0.06 0.50 0.21 -0.55 8.28 8.39 2x7fB1 THR 162 HA -0.11 -0.04 0.76 -0.75 4.39 4.24 2x7fB1 THR 162 HB -0.03 0.00 0.20 -0.04 4.32 4.45 2x7fB1 THR 162 HG23 -0.04 0.10 -0.04 -0.04 1.22 1.20 2x7fB1 GLU 163 H -0.03 0.16 0.18 -0.55 8.60 8.36 2x7fB1 GLU 163 HA -0.03 0.18 0.39 -0.75 4.29 4.08 2x7fB1 GLU 163 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 2x7fB1 GLU 163 HB3 0.01 0.09 0.04 -0.04 1.99 2.08 2x7fB1 GLU 163 HG2 0.01 0.10 -0.02 -0.04 2.34 2.39 2x7fB1 GLU 163 HG3 -0.01 -0.10 -0.12 -0.04 2.34 2.07 2x7fB1 ASN 164 H -0.02 -0.01 -0.28 -0.55 8.53 7.68 2x7fB1 ASN 164 HA -0.03 0.20 0.53 -0.75 4.76 4.70 2x7fB1 ASN 164 HB2 -0.01 -0.05 0.02 -0.04 2.88 2.80 2x7fB1 ASN 164 HB3 -0.02 0.05 0.12 -0.04 2.79 2.90 2x7fB1 ASN 164 HD21 0.01 0.04 -0.01 -0.04 7.03 7.02 2x7fB1 ASN 164 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 2x7fB1 ALA 165 H -0.04 0.41 -0.60 -0.55 8.40 7.62 2x7fB1 ALA 165 HA -0.05 0.11 0.18 -0.75 4.34 3.82 2x7fB1 ALA 165 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.27 2x7fB1 GLU 166 H -0.02 -0.10 -0.18 -0.55 8.60 7.76 2x7fB1 GLU 166 HA 0.05 0.16 0.61 -0.75 4.29 4.36 2x7fB1 GLU 166 HB2 -0.02 -0.13 0.01 -0.04 2.09 1.92 2x7fB1 GLU 166 HB3 -0.01 0.16 -0.02 -0.04 1.99 2.08 2x7fB1 GLU 166 HG2 0.01 0.07 -0.05 -0.04 2.34 2.33 2x7fB1 GLU 166 HG3 0.00 -0.01 -0.21 -0.04 2.34 2.08 2x7fB1 VAL 167 H -0.06 0.15 0.12 -0.55 8.24 7.91 2x7fB1 VAL 167 HA -0.07 0.29 0.84 -0.75 4.13 4.43 2x7fB1 VAL 167 HB -0.19 -0.05 0.11 -0.04 2.12 1.95 2x7fB1 VAL 167 HG13 -0.11 0.02 -0.17 -0.04 0.97 0.67 2x7fB1 VAL 167 HG23 -0.18 0.01 -0.12 -0.04 0.95 0.62 2x7fB1 LYS 168 H -0.06 0.73 0.23 -0.55 8.42 8.77 2x7fB1 LYS 168 HA -0.02 0.22 0.54 -0.75 4.32 4.32 2x7fB1 LYS 168 HB2 -0.05 -0.04 -0.20 -0.04 1.87 1.53 2x7fB1 LYS 168 HB3 -0.03 -0.06 -0.29 -0.04 1.79 1.37 2x7fB1 LYS 168 HG2 -0.01 0.01 -0.60 -0.04 1.46 0.81 2x7fB1 LYS 168 HG3 -0.02 0.25 -0.42 -0.04 1.46 1.23 2x7fB1 LYS 168 HD2 -0.04 -0.07 -0.36 -0.04 1.69 1.18 2x7fB1 LYS 168 HD3 -0.03 -0.07 -0.25 -0.04 1.68 1.29 2x7fB1 LYS 168 HE2 -0.02 0.09 -0.16 -0.04 2.99 2.87 2x7fB1 LYS 168 HE3 -0.01 -0.14 -0.12 -0.04 2.99 2.68 2x7fB1 LEU 169 H 0.02 0.66 0.29 -0.55 8.37 8.79 2x7fB1 LEU 169 HA -0.06 0.16 0.84 -0.75 4.35 4.54 2x7fB1 LEU 169 HB2 0.10 -0.02 0.18 -0.04 1.64 1.86 2x7fB1 LEU 169 HB3 -0.07 0.04 0.06 -0.04 1.64 1.63 2x7fB1 LEU 169 HG -0.04 0.20 0.14 -0.04 1.64 1.90 2x7fB1 LEU 169 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 2x7fB1 LEU 169 HD23 -0.15 -0.04 -0.02 -0.04 0.89 0.65 2x7fB1 VAL 170 H -0.01 0.66 0.38 -0.55 8.24 8.72 2x7fB1 VAL 170 HA 0.12 0.15 0.80 -0.75 4.13 4.46 2x7fB1 VAL 170 HB -0.07 -0.16 0.12 -0.04 2.12 1.97 2x7fB1 VAL 170 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 2x7fB1 VAL 170 HG23 -0.06 0.02 -0.09 -0.04 0.95 0.78 2x7fB1 ASP 171 H 0.05 0.10 0.09 -0.55 8.40 8.09 2x7fB1 ASP 171 HA 0.06 -0.07 0.44 -0.75 4.63 4.30 2x7fB1 ASP 171 HB2 0.23 -0.02 -0.03 -0.04 2.71 2.85 2x7fB1 ASP 171 HB3 0.07 0.17 0.07 -0.04 2.70 2.98 2x7fB1 PHE 172 H 0.18 0.14 0.07 -0.55 8.34 8.18 2x7fB1 PHE 172 HA -0.23 0.25 0.74 -0.75 4.62 4.62 2x7fB1 PHE 172 HB2 -0.04 0.01 0.04 -0.04 3.15 3.12 2x7fB1 PHE 172 HB3 -0.05 0.06 0.11 -0.04 3.06 3.13 2x7fB1 PHE 172 HD2 -0.06 -0.05 -0.16 -0.04 7.28 6.96 2x7fB1 PHE 172 HE2 0.03 0.04 -0.20 -0.04 7.38 7.21 2x7fB1 PHE 172 HZ 0.10 0.02 -0.17 -0.04 7.32 7.23 2x7fB1 GLY 173 H 0.01 0.08 -0.19 -0.55 8.43 7.79 2x7fB1 GLY 173 HA2 0.05 0.14 0.39 -0.51 4.01 4.08 2x7fB1 GLY 173 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 2x7fB1 VAL 174 H -0.04 0.11 -0.09 -0.55 8.24 7.67 2x7fB1 VAL 174 HA 0.01 0.09 0.43 -0.75 4.13 3.91 2x7fB1 VAL 174 HB -0.04 0.06 -0.07 -0.04 2.12 2.02 2x7fB1 VAL 174 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 2x7fB1 VAL 174 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.82 2x7fB1 SER 175 H -0.06 -0.06 -0.39 -0.55 8.46 7.41 2x7fB1 SER 175 HA 0.03 0.09 0.29 -0.75 4.49 4.15 2x7fB1 SER 175 HB2 -0.12 0.10 0.16 -0.04 3.95 4.05 2x7fB1 SER 175 HB3 0.13 0.02 0.03 -0.04 3.93 4.07 2x7fB1 ALA 176 H 0.04 0.06 -0.55 -0.55 8.40 7.41 2x7fB1 ALA 176 HA 0.04 0.10 0.60 -0.75 4.34 4.33 2x7fB1 ALA 176 HB3 0.05 -0.02 -0.02 -0.04 1.41 1.38 2x7fB1 GLN 177 H 0.03 0.32 -0.05 -0.55 8.47 8.22 2x7fB1 GLN 177 HA 0.02 0.05 0.39 -0.75 4.36 4.07 2x7fB1 GLY 190 HA2 -0.01 -0.08 0.21 -0.51 4.01 3.61 2x7fB1 GLY 190 HA3 -0.02 -0.01 0.15 -0.51 4.01 3.61 2x7fB1 THR 191 H 0.01 0.10 0.08 -0.55 8.28 7.93 2x7fB1 THR 191 HA -0.15 0.30 1.00 -0.75 4.39 4.79 2x7fB1 THR 191 HB 0.42 -0.09 0.02 -0.04 4.32 4.63 2x7fB1 THR 191 HG23 0.23 0.03 -0.07 -0.04 1.22 1.37 2x7fB1 PRO 192 HA -0.01 0.14 0.68 -0.51 4.44 4.75 2x7fB1 PRO 192 HB2 -0.11 0.09 0.00 -0.04 2.28 2.22 2x7fB1 PRO 192 HB3 -0.10 0.04 -0.01 -0.04 2.02 1.91 2x7fB1 PRO 192 HG2 -0.35 0.03 -0.04 -0.04 2.03 1.63 2x7fB1 PRO 192 HG3 -0.18 0.13 0.05 -0.04 2.03 1.98 2x7fB1 PRO 192 HD2 -1.02 0.10 0.20 -0.04 3.68 2.92 2x7fB1 PRO 192 HD3 -0.29 0.25 0.11 -0.04 3.65 3.68 2x7fB1 TYR 193 H -0.33 0.09 -0.22 -0.55 8.29 7.28 2x7fB1 TYR 193 HA -0.12 0.15 0.26 -0.75 4.56 4.10 2x7fB1 TYR 193 HB2 -1.11 -0.09 -0.03 -0.04 3.06 1.79 2x7fB1 TYR 193 HB3 -0.65 0.13 -0.03 -0.04 2.98 2.38 2x7fB1 TYR 193 HD2 -0.02 0.00 -0.08 -0.04 7.15 7.01 2x7fB1 TYR 193 HE2 -0.00 0.06 -0.04 -0.04 6.85 6.82 2x7fB1 TRP 194 H 0.59 0.03 -0.36 -0.55 7.97 7.68 2x7fB1 TRP 194 HA 0.18 0.19 0.69 -0.75 4.62 4.92 2x7fB1 TRP 194 HB2 0.07 -0.03 -0.03 -0.04 3.23 3.21 2x7fB1 TRP 194 HB3 0.09 0.06 0.14 -0.04 3.23 3.49 2x7fB1 TRP 194 HD1 0.02 0.11 -0.02 -0.04 7.22 7.30 2x7fB1 TRP 194 HE1 0.01 -0.05 -0.11 -0.04 10.20 10.01 2x7fB1 TRP 194 HE3 0.11 0.05 -0.09 -0.04 7.59 7.63 2x7fB1 TRP 194 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.41 2x7fB1 TRP 194 HZ3 0.23 0.02 -0.03 -0.04 7.13 7.31 2x7fB1 TRP 194 HH2 0.05 0.05 -0.00 -0.04 7.19 7.25 2x7fB1 MET 195 H 0.19 0.27 -0.27 -0.55 8.47 8.11 2x7fB1 MET 195 HA 0.06 -0.08 0.44 -0.75 4.52 4.19 2x7fB1 MET 195 HB2 -0.01 0.24 0.15 -0.04 2.15 2.49 2x7fB1 MET 195 HB3 -0.11 0.02 -0.06 -0.04 2.03 1.84 2x7fB1 MET 195 HG2 -0.06 -0.03 0.02 -0.04 2.63 2.52 2x7fB1 MET 195 HG3 0.06 -0.06 0.02 -0.04 2.56 2.53 2x7fB1 MET 195 HE3 -0.10 0.00 -0.13 -0.04 2.10 1.83 2x7fB1 ALA 196 H -0.20 -0.01 0.19 -0.55 8.40 7.84 2x7fB1 ALA 196 HA -1.91 0.25 0.49 -0.75 4.34 2.41 2x7fB1 ALA 196 HB3 -0.35 -0.00 0.19 -0.04 1.41 1.21 2x7fB1 PRO 197 HA -0.36 0.13 0.33 -0.51 4.44 4.03 2x7fB1 PRO 197 HB2 -0.32 0.02 0.10 -0.04 2.28 2.03 2x7fB1 PRO 197 HB3 -0.29 0.11 0.06 -0.04 2.02 1.86 2x7fB1 PRO 197 HG2 -0.65 0.02 0.11 -0.04 2.03 1.47 2x7fB1 PRO 197 HG3 -0.71 0.21 -0.02 -0.04 2.03 1.47 2x7fB1 PRO 197 HD2 -1.15 0.08 0.23 -0.04 3.68 2.80 2x7fB1 PRO 197 HD3 -3.00 0.18 0.19 -0.04 3.65 0.98 2x7fB1 GLU 198 H -0.34 0.14 -0.13 -0.55 8.60 7.72 2x7fB1 GLU 198 HA -0.15 0.13 0.41 -0.75 4.29 3.92 2x7fB1 GLU 198 HB2 -0.25 0.14 0.09 -0.04 2.09 2.03 2x7fB1 GLU 198 HB3 -0.19 0.01 0.14 -0.04 1.99 1.92 2x7fB1 GLU 198 HG2 -0.31 0.00 -0.08 -0.04 2.34 1.90 2x7fB1 GLU 198 HG3 -0.44 -0.08 0.05 -0.04 2.34 1.82 2x7fB1 VAL 199 H -0.36 0.22 -0.34 -0.55 8.24 7.21 2x7fB1 VAL 199 HA -0.52 0.07 0.41 -0.75 4.13 3.34 2x7fB1 VAL 199 HB -0.34 0.14 0.08 -0.04 2.12 1.96 2x7fB1 VAL 199 HG13 -0.41 0.02 -0.05 -0.04 0.97 0.49 2x7fB1 VAL 199 HG23 -0.82 -0.04 0.02 -0.04 0.95 0.07 2x7fB1 ILE 200 H -0.23 0.32 -0.17 -0.55 8.25 7.62 2x7fB1 ILE 200 HA -0.10 0.02 0.46 -0.75 4.18 3.81 2x7fB1 ILE 200 HB -0.16 0.10 0.12 -0.04 1.89 1.91 2x7fB1 ILE 200 HG12 -0.10 -0.07 -0.02 -0.04 1.49 1.25 2x7fB1 ILE 200 HG13 -0.17 -0.08 -0.09 -0.04 1.21 0.83 2x7fB1 ILE 200 HG23 -0.07 0.07 0.00 -0.04 0.93 0.89 2x7fB1 ILE 200 HD13 -0.13 0.04 -0.12 -0.04 0.88 0.63 2x7fB1 ALA 201 H -0.13 0.43 -0.13 -0.55 8.40 8.02 2x7fB1 ALA 201 HA -0.06 0.06 0.21 -0.75 4.34 3.80 2x7fB1 ALA 201 HB3 -0.07 0.03 0.03 -0.04 1.41 1.35 2x7fB1 CYS 202 H -0.05 0.21 -0.68 -0.55 8.50 7.43 2x7fB1 CYS 202 HA 0.01 -0.05 0.35 -0.75 4.58 4.14 2x7fB1 CYS 202 HB2 0.01 0.27 0.05 -0.04 2.97 3.25 2x7fB1 CYS 202 HB3 0.05 -0.08 0.03 -0.04 2.97 2.93 2x7fB1 ASP 203 H -0.03 0.56 -0.35 -0.55 8.40 8.03 2x7fB1 ASP 203 HA -0.01 0.01 0.70 -0.75 4.63 4.58 2x7fB1 GLU 204 H -0.01 0.19 -0.13 -0.55 8.60 8.10 2x7fB1 GLU 204 HA -0.00 -0.06 0.12 -0.75 4.29 3.60 2x7fB1 PRO 206 HA -0.01 -0.52 0.43 -0.51 4.44 3.84 2x7fB1 PRO 206 HB2 -0.01 -0.04 -0.02 -0.04 2.28 2.17 2x7fB1 PRO 206 HB3 -0.00 0.04 0.17 -0.04 2.02 2.19 2x7fB1 PRO 206 HG2 -0.00 -0.03 -0.09 -0.04 2.03 1.86 2x7fB1 PRO 206 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 2x7fB1 PRO 206 HD2 -0.00 -0.03 -2.42 -0.04 3.68 1.19 2x7fB1 PRO 206 HD3 -0.00 0.30 0.11 -0.04 3.65 4.02 2x7fB1 ASP 207 H -0.01 0.09 0.06 -0.55 8.40 8.00 2x7fB1 ASP 207 HA -0.01 0.05 0.40 -0.75 4.63 4.31 2x7fB1 ALA 208 H -0.01 0.21 0.20 -0.55 8.40 8.27 2x7fB1 ALA 208 HA -0.00 0.10 0.79 -0.75 4.34 4.47 2x7fB1 ALA 208 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.35 2x7fB1 THR 209 H -0.00 0.13 0.15 -0.55 8.28 8.01 2x7fB1 THR 209 HA -0.08 0.21 0.92 -0.75 4.39 4.69 2x7fB1 TYR 210 H -0.33 0.33 0.22 -0.55 8.29 7.95 2x7fB1 TYR 210 HA -0.38 0.05 0.52 -0.75 4.56 4.00 2x7fB1 TYR 210 HB2 -0.26 -0.13 0.07 -0.04 3.06 2.70 2x7fB1 TYR 210 HB3 -0.24 0.14 -0.23 -0.04 2.98 2.60 2x7fB1 TYR 210 HD2 -0.12 0.08 -0.15 -0.04 7.15 6.91 2x7fB1 TYR 210 HE2 -0.06 0.02 -0.04 -0.04 6.85 6.73 2x7fB1 ASP 211 H -0.05 0.04 0.09 -0.55 8.40 7.93 2x7fB1 ASP 211 HA -0.36 0.32 0.80 -0.75 4.63 4.63 2x7fB1 ASP 211 HB2 -0.58 -0.17 0.23 -0.04 2.71 2.15 2x7fB1 ASP 211 HB3 -0.29 0.17 -0.07 -0.04 2.70 2.47 2x7fB1 PHE 212 H -0.63 0.25 0.15 -0.55 8.34 7.56 2x7fB1 PHE 212 HA -0.27 0.08 0.43 -0.75 4.62 4.10 2x7fB1 PHE 212 HB2 -0.30 0.00 0.05 -0.04 3.15 2.85 2x7fB1 PHE 212 HB3 -1.51 0.03 0.10 -0.04 3.06 1.64 2x7fB1 PHE 212 HD2 -0.16 -0.02 -0.06 -0.04 7.28 7.00 2x7fB1 PHE 212 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.18 2x7fB1 PHE 212 HZ -0.04 0.07 0.05 -0.04 7.32 7.35 2x7fB1 LYS 213 H 0.06 0.08 -0.24 -0.55 8.42 7.77 2x7fB1 LYS 213 HA 0.14 0.11 0.39 -0.75 4.32 4.21 2x7fB1 LYS 213 HB2 0.14 -0.09 0.04 -0.04 1.87 1.92 2x7fB1 LYS 213 HB3 0.15 0.15 0.06 -0.04 1.79 2.10 2x7fB1 LYS 213 HG2 0.12 0.13 -0.09 -0.04 1.46 1.58 2x7fB1 LYS 213 HG3 0.13 -0.19 -0.01 -0.04 1.46 1.35 2x7fB1 LYS 213 HD2 0.14 -0.13 -0.04 -0.04 1.69 1.63 2x7fB1 LYS 213 HD3 0.11 0.31 -0.00 -0.04 1.68 2.06 2x7fB1 LYS 213 HE2 0.09 -0.14 -0.19 -0.04 2.99 2.71 2x7fB1 LYS 213 HE3 0.09 -0.16 -0.03 -0.04 2.99 2.85 2x7fB1 SER 214 H 0.08 0.29 -0.35 -0.55 8.46 7.92 2x7fB1 SER 214 HA 0.06 0.10 0.49 -0.75 4.49 4.39 2x7fB1 SER 214 HB2 -0.10 -0.01 0.10 -0.04 3.95 3.90 2x7fB1 SER 214 HB3 -0.10 -0.04 0.11 -0.04 3.93 3.87 2x7fB1 ASP 215 H 0.17 0.36 -0.12 -0.55 8.40 8.27 2x7fB1 ASP 215 HA 0.15 0.00 0.39 -0.75 4.63 4.43 2x7fB1 ASP 215 HB2 0.37 0.28 0.19 -0.04 2.71 3.51 2x7fB1 ASP 215 HB3 0.19 0.01 0.06 -0.04 2.70 2.92 2x7fB1 LEU 216 H 0.19 0.26 -0.41 -0.55 8.37 7.86 2x7fB1 LEU 216 HA 0.10 -0.00 0.48 -0.75 4.35 4.17 2x7fB1 LEU 216 HB2 0.13 0.26 0.13 -0.04 1.64 2.11 2x7fB1 LEU 216 HB3 0.07 0.02 0.07 -0.04 1.64 1.76 2x7fB1 LEU 216 HG 0.23 -0.08 0.01 -0.04 1.64 1.76 2x7fB1 LEU 216 HD13 0.15 -0.00 -0.07 -0.04 0.93 0.96 2x7fB1 LEU 216 HD23 0.15 -0.03 -0.09 -0.04 0.89 0.89 2x7fB1 TRP 217 H 0.30 0.24 -0.12 -0.55 7.97 7.84 2x7fB1 TRP 217 HA -0.03 0.17 0.37 -0.75 4.62 4.37 2x7fB1 TRP 217 HB2 -0.01 0.04 0.17 -0.04 3.23 3.39 2x7fB1 TRP 217 HB3 0.00 0.08 0.26 -0.04 3.23 3.53 2x7fB1 TRP 217 HD1 0.02 0.22 -0.42 -0.04 7.22 7.00 2x7fB1 TRP 217 HE1 -0.04 0.15 -0.27 -0.04 10.20 10.01 2x7fB1 TRP 217 HE3 -0.03 0.11 -0.02 -0.04 7.59 7.61 2x7fB1 TRP 217 HZ2 -0.06 0.07 -0.04 -0.04 7.44 7.37 2x7fB1 TRP 217 HZ3 -0.04 -0.08 -0.50 -0.04 7.13 6.46 2x7fB1 TRP 217 HH2 -0.06 0.04 -0.06 -0.04 7.19 7.08 2x7fB1 SER 218 H 0.34 0.38 -0.01 -0.55 8.46 8.63 2x7fB1 SER 218 HA 0.34 0.18 0.44 -0.75 4.49 4.69 2x7fB1 SER 218 HB2 0.16 0.03 0.18 -0.04 3.95 4.27 2x7fB1 SER 218 HB3 0.18 0.12 0.09 -0.04 3.93 4.27 2x7fB1 LEU 219 H 0.09 0.45 -0.29 -0.55 8.37 8.07 2x7fB1 LEU 219 HA 0.07 -0.07 0.30 -0.75 4.35 3.90 2x7fB1 LEU 219 HB2 0.06 -0.02 0.05 -0.04 1.64 1.70 2x7fB1 LEU 219 HB3 0.06 0.18 0.13 -0.04 1.64 1.96 2x7fB1 LEU 219 HG 0.20 0.02 -0.30 -0.04 1.64 1.52 2x7fB1 LEU 219 HD13 0.10 -0.04 -0.01 -0.04 0.93 0.94 2x7fB1 LEU 219 HD23 0.18 0.01 -0.06 -0.04 0.89 0.98 2x7fB1 GLY 220 H -0.11 0.54 -0.19 -0.55 8.43 8.13 2x7fB1 GLY 220 HA2 -0.15 -0.06 0.44 -0.51 4.01 3.73 2x7fB1 GLY 220 HA3 -0.34 0.16 0.31 -0.51 4.01 3.63 2x7fB1 ILE 221 H -0.18 0.55 -0.17 -0.55 8.25 7.90 2x7fB1 ILE 221 HA -0.24 0.03 0.45 -0.75 4.18 3.67 2x7fB1 ILE 221 HB 0.10 0.11 0.17 -0.04 1.89 2.23 2x7fB1 ILE 221 HG12 -0.63 0.15 -0.06 -0.04 1.49 0.91 2x7fB1 ILE 221 HG13 0.03 0.10 -0.04 -0.04 1.21 1.26 2x7fB1 ILE 221 HG23 -0.52 0.02 -0.04 -0.04 0.93 0.34 2x7fB1 ILE 221 HD13 -0.41 -0.01 -0.03 -0.04 0.88 0.39 2x7fB1 THR 222 H 0.17 0.59 -0.11 -0.55 8.28 8.38 2x7fB1 THR 222 HA 0.35 -0.07 0.39 -0.75 4.39 4.30 2x7fB1 THR 222 HB 0.11 0.20 0.04 -0.04 4.32 4.63 2x7fB1 THR 222 HG23 0.07 -0.06 -0.15 -0.04 1.22 1.04 2x7fB1 ALA 223 H 0.07 0.54 -0.24 -0.55 8.40 8.22 2x7fB1 ALA 223 HA 0.12 -0.02 0.39 -0.75 4.34 4.07 2x7fB1 ALA 223 HB3 0.24 0.05 0.08 -0.04 1.41 1.74 2x7fB1 ILE 224 H -0.07 0.53 -0.17 -0.55 8.25 7.99 2x7fB1 ILE 224 HA -0.18 -0.05 0.42 -0.75 4.18 3.63 2x7fB1 ILE 224 HB -0.17 0.16 0.17 -0.04 1.89 2.01 2x7fB1 ILE 224 HG12 -0.29 -0.12 -0.09 -0.04 1.49 0.96 2x7fB1 ILE 224 HG13 -0.27 0.04 -0.00 -0.04 1.21 0.93 2x7fB1 ILE 224 HG23 -0.14 0.01 -0.07 -0.04 0.93 0.68 2x7fB1 ILE 224 HD13 -0.27 0.02 -0.18 -0.04 0.88 0.40 2x7fB1 GLU 225 H 0.01 0.54 -0.25 -0.55 8.60 8.36 2x7fB1 GLU 225 HA 0.02 0.03 0.06 -0.75 4.29 3.64 2x7fB1 GLU 225 HB2 0.19 0.06 -0.03 -0.04 2.09 2.26 2x7fB1 GLU 225 HB3 0.21 0.14 0.12 -0.04 1.99 2.41 2x7fB1 GLU 225 HG2 0.16 0.06 -0.30 -0.04 2.34 2.22 2x7fB1 GLU 225 HG3 0.21 0.01 -0.16 -0.04 2.34 2.36 2x7fB1 MET 226 H 0.06 0.44 -0.33 -0.55 8.47 8.09 2x7fB1 MET 226 HA 0.08 0.05 0.36 -0.75 4.52 4.26 2x7fB1 MET 226 HB2 0.06 0.13 0.14 -0.04 2.15 2.44 2x7fB1 MET 226 HB3 0.07 -0.11 -0.05 -0.04 2.03 1.90 2x7fB1 MET 226 HG2 0.08 -0.02 -0.07 -0.04 2.63 2.58 2x7fB1 MET 226 HG3 0.08 0.15 -0.04 -0.04 2.56 2.72 2x7fB1 MET 226 HE3 0.07 0.00 -0.19 -0.04 2.10 1.94 2x7fB1 ALA 227 H -0.03 0.42 -0.12 -0.55 8.40 8.13 2x7fB1 ALA 227 HA -0.04 0.02 0.57 -0.75 4.34 4.14 2x7fB1 ALA 227 HB3 -0.56 -0.03 0.13 -0.04 1.41 0.91 2x7fB1 GLU 228 H 0.01 0.73 0.10 -0.55 8.60 8.89 2x7fB1 GLU 228 HA 0.16 0.13 0.83 -0.75 4.29 4.65 2x7fB1 GLU 228 HB2 -0.01 0.17 0.10 -0.04 2.09 2.31 2x7fB1 GLU 228 HB3 0.04 -0.04 0.14 -0.04 1.99 2.09 2x7fB1 GLU 228 HG2 0.15 -0.05 0.02 -0.04 2.34 2.42 2x7fB1 GLU 228 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.23 2x7fB1 GLY 229 H 0.06 0.26 -0.09 -0.55 8.43 8.11 2x7fB1 GLY 229 HA2 0.06 0.02 0.39 -0.51 4.01 3.98 2x7fB1 GLY 229 HA3 0.05 0.16 0.68 -0.51 4.01 4.39 2x7fB1 ALA 230 H -0.00 0.20 -0.20 -0.55 8.40 7.85 2x7fB1 ALA 230 HA 0.01 0.06 0.51 -0.75 4.34 4.16 2x7fB1 ALA 230 HB3 -0.07 0.02 -0.06 -0.04 1.41 1.26 2x7fB1 PRO 231 HA -0.26 0.14 0.50 -0.51 4.44 4.31 2x7fB1 PRO 231 HB2 -0.76 0.24 -0.08 -0.04 2.28 1.64 2x7fB1 PRO 231 HB3 -1.07 -0.05 -0.01 -0.04 2.02 0.86 2x7fB1 PRO 231 HG2 -0.75 0.03 -0.03 -0.04 2.03 1.24 2x7fB1 PRO 231 HG3 -1.33 -0.05 -0.00 -0.04 2.03 0.61 2x7fB1 PRO 231 HD2 -0.21 0.10 0.19 -0.04 3.68 3.72 2x7fB1 PRO 231 HD3 -0.00 0.06 0.12 -0.04 3.65 3.79 2x7fB1 PRO 232 HA -0.12 -0.02 0.47 -0.51 4.44 4.25 2x7fB1 PRO 232 HB2 -0.08 0.10 0.01 -0.04 2.28 2.26 2x7fB1 PRO 232 HB3 -0.09 0.01 0.11 -0.04 2.02 2.02 2x7fB1 PRO 232 HG2 -0.18 0.08 0.08 -0.04 2.03 1.97 2x7fB1 PRO 232 HG3 -0.15 0.03 0.09 -0.04 2.03 1.95 2x7fB1 PRO 232 HD2 -0.26 0.17 0.20 -0.04 3.68 3.74 2x7fB1 PRO 232 HD3 -0.22 0.09 0.22 -0.04 3.65 3.70 2x7fB1 LEU 233 H -0.08 0.10 0.16 -0.55 8.37 8.01 2x7fB1 LEU 233 HA -0.02 -0.03 0.29 -0.75 4.35 3.83 2x7fB1 LEU 233 HB2 0.14 0.18 0.11 -0.04 1.64 2.02 2x7fB1 LEU 233 HB3 0.09 -0.08 0.10 -0.04 1.64 1.72 2x7fB1 LEU 233 HG 0.01 -0.01 -0.47 -0.04 1.64 1.13 2x7fB1 LEU 233 HD13 0.06 0.02 -0.10 -0.04 0.93 0.87 2x7fB1 LEU 233 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 2x7fB1 CYS 234 H -0.25 0.30 -0.24 -0.55 8.50 7.76 2x7fB1 CYS 234 HA -1.11 0.06 0.30 -0.75 4.58 3.08 2x7fB1 CYS 234 HB2 -0.35 0.00 0.04 -0.04 2.97 2.62 2x7fB1 CYS 234 HB3 -0.45 0.19 0.05 -0.04 2.97 2.72 2x7fB1 ASP 235 H -0.11 0.01 -0.21 -0.55 8.40 7.55 2x7fB1 ASP 235 HA -0.04 0.10 0.38 -0.75 4.63 4.31 2x7fB1 ASP 235 HB2 -0.03 -0.06 0.02 -0.04 2.71 2.60 2x7fB1 ASP 235 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 2x7fB1 MET 236 H 0.01 0.36 -0.56 -0.55 8.47 7.74 2x7fB1 MET 236 HA 0.08 0.08 0.73 -0.75 4.52 4.65 2x7fB1 MET 236 HB2 0.14 0.19 -0.03 -0.04 2.15 2.41 2x7fB1 MET 236 HB3 0.11 -0.10 0.03 -0.04 2.03 2.03 2x7fB1 MET 236 HG2 0.05 0.00 -0.13 -0.04 2.63 2.51 2x7fB1 MET 236 HG3 0.04 -0.09 -0.11 -0.04 2.56 2.36 2x7fB1 MET 236 HE3 0.09 0.02 -0.18 -0.04 2.10 1.99 2x7fB1 HIS 237 H 0.19 0.05 0.16 -0.55 8.41 8.27 2x7fB1 HIS 237 HA 0.08 0.20 0.49 -0.75 4.63 4.65 2x7fB1 HIS 237 HB2 0.03 0.07 0.16 -0.04 3.26 3.49 2x7fB1 HIS 237 HB3 0.03 -0.16 0.14 -0.04 3.20 3.17 2x7fB1 HIS 237 HD2 0.02 0.04 0.06 -0.04 6.97 7.05 2x7fB1 HIS 237 HE1 0.00 0.05 0.04 -0.04 7.75 7.80 2x7fB1 PRO 238 HA -0.22 0.07 0.43 -0.51 4.44 4.21 2x7fB1 PRO 238 HB2 -0.15 -0.01 0.10 -0.04 2.28 2.18 2x7fB1 PRO 238 HB3 -0.22 0.07 0.17 -0.04 2.02 2.01 2x7fB1 PRO 238 HG2 -0.21 0.15 0.19 -0.04 2.03 2.12 2x7fB1 PRO 238 HG3 -0.11 0.05 0.21 -0.04 2.03 2.14 2x7fB1 PRO 238 HD2 -1.21 0.04 0.25 -0.04 3.68 2.73 2x7fB1 PRO 238 HD3 -0.26 0.20 0.29 -0.04 3.65 3.85 2x7fB1 MET 239 H 0.46 0.12 -0.22 -0.55 8.47 8.28 2x7fB1 MET 239 HA 0.08 0.12 0.45 -0.75 4.52 4.41 2x7fB1 MET 239 HB2 0.19 -0.04 0.06 -0.04 2.15 2.31 2x7fB1 MET 239 HB3 0.04 0.05 -0.01 -0.04 2.03 2.07 2x7fB1 MET 239 HG2 0.22 -0.01 0.02 -0.04 2.63 2.82 2x7fB1 MET 239 HG3 0.08 0.02 0.02 -0.04 2.56 2.64 2x7fB1 MET 239 HE3 0.03 -0.00 -0.09 -0.04 2.10 1.99 2x7fB1 ARG 240 H 0.19 0.19 -0.18 -0.55 8.46 8.10 2x7fB1 ARG 240 HA 0.13 0.07 0.45 -0.75 4.34 4.24 2x7fB1 ARG 240 HB2 0.08 -0.05 0.09 -0.04 1.90 1.98 2x7fB1 ARG 240 HB3 0.13 0.09 0.11 -0.04 1.80 2.09 2x7fB1 ARG 240 HG2 0.10 0.03 -0.09 -0.04 1.67 1.66 2x7fB1 ARG 240 HG3 0.14 0.00 0.05 -0.04 1.67 1.83 2x7fB1 ARG 240 HD2 0.04 -0.03 0.03 -0.04 3.22 3.22 2x7fB1 ARG 240 HD3 0.06 0.00 0.00 -0.04 3.22 3.24 2x7fB1 ALA 241 H 0.09 0.40 -0.23 -0.55 8.40 8.11 2x7fB1 ALA 241 HA 0.08 0.02 0.37 -0.75 4.34 4.05 2x7fB1 ALA 241 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 2x7fB1 LEU 242 H 0.00 0.53 -0.11 -0.55 8.37 8.26 2x7fB1 LEU 242 HA -0.04 0.02 0.31 -0.75 4.35 3.89 2x7fB1 LEU 242 HB2 0.02 0.05 0.19 -0.04 1.64 1.86 2x7fB1 LEU 242 HB3 0.02 0.02 -0.03 -0.04 1.64 1.62 2x7fB1 LEU 242 HG -0.07 -0.03 0.03 -0.04 1.64 1.53 2x7fB1 LEU 242 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.78 2x7fB1 LEU 242 HD23 -0.05 0.00 0.01 -0.04 0.89 0.82 2x7fB1 PHE 243 H 0.19 0.29 -0.33 -0.55 8.34 7.93 2x7fB1 PHE 243 HA -0.02 0.06 0.46 -0.75 4.62 4.36 2x7fB1 PHE 243 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.20 2x7fB1 PHE 243 HB3 -0.00 0.06 0.16 -0.04 3.06 3.24 2x7fB1 PHE 243 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 2x7fB1 PHE 243 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.27 2x7fB1 PHE 243 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2x7fB1 LEU 244 H 0.08 0.48 -0.09 -0.55 8.37 8.28 2x7fB1 LEU 244 HA -0.21 0.00 0.50 -0.75 4.35 3.89 2x7fB1 LEU 244 HB2 0.06 0.18 0.16 -0.04 1.64 2.00 2x7fB1 LEU 244 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 2x7fB1 LEU 244 HG 0.02 -0.04 -0.01 -0.04 1.64 1.58 2x7fB1 LEU 244 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 2x7fB1 LEU 244 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 2x7fB1 ILE 245 H -0.03 0.68 -0.02 -0.55 8.25 8.33 2x7fB1 ILE 245 HA 0.01 -0.00 0.34 -0.75 4.18 3.78 2x7fB1 ILE 245 HB -0.08 0.06 0.03 -0.04 1.89 1.86 2x7fB1 ILE 245 HG12 0.11 -0.02 -0.04 -0.04 1.49 1.49 2x7fB1 ILE 245 HG13 0.03 -0.05 0.02 -0.04 1.21 1.17 2x7fB1 ILE 245 HG23 -0.11 0.03 -0.17 -0.04 0.93 0.64 2x7fB1 ILE 245 HD13 0.00 -0.00 -0.21 -0.04 0.88 0.63 2x7fB1 PRO 246 HA -0.17 -0.00 0.43 -0.51 4.44 4.19 2x7fB1 PRO 246 HB2 -0.15 0.03 -0.05 -0.04 2.28 2.07 2x7fB1 PRO 246 HB3 -0.14 -0.06 0.08 -0.04 2.02 1.86 2x7fB1 PRO 246 HG2 -0.12 0.08 0.03 -0.04 2.03 1.97 2x7fB1 PRO 246 HG3 -0.15 -0.07 0.05 -0.04 2.03 1.83 2x7fB1 PRO 246 HD2 -0.18 0.31 -0.27 -0.04 3.68 3.50 2x7fB1 PRO 246 HD3 -0.11 0.13 0.01 -0.04 3.65 3.64 2x7fB1 ARG 247 H -0.18 0.22 -0.44 -0.55 8.46 7.51 2x7fB1 ARG 247 HA -0.12 0.03 0.66 -0.75 4.34 4.16 2x7fB1 ARG 247 HB2 -0.35 0.14 0.15 -0.04 1.90 1.80 2x7fB1 ARG 247 HB3 -0.19 -0.10 -0.05 -0.04 1.80 1.42 2x7fB1 ARG 247 HG2 -0.19 -0.08 -0.00 -0.04 1.67 1.36 2x7fB1 ARG 247 HG3 -0.24 -0.02 -0.12 -0.04 1.67 1.25 2x7fB1 ARG 247 HD2 -0.97 -0.03 -0.03 -0.04 3.22 2.16 2x7fB1 ARG 247 HD3 -0.39 -0.11 -0.02 -0.04 3.22 2.66 2x7fB1 ASN 248 H -0.08 0.78 0.16 -0.55 8.53 8.85 2x7fB1 ASN 248 HA -0.03 -0.03 0.48 -0.75 4.76 4.42 2x7fB1 ASN 248 HB2 0.00 0.09 -0.01 -0.04 2.88 2.92 2x7fB1 ASN 248 HB3 0.01 0.08 -0.03 -0.04 2.79 2.80 2x7fB1 ASN 248 HD21 0.01 -0.10 -0.04 -0.04 7.03 6.86 2x7fB1 ASN 248 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 2x7fB1 PRO 249 HA 0.03 0.05 0.53 -0.51 4.44 4.54 2x7fB1 PRO 249 HB2 0.00 0.08 0.00 -0.04 2.28 2.32 2x7fB1 PRO 249 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 2x7fB1 PRO 249 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 2x7fB1 PRO 249 HG3 -0.01 -0.02 0.06 -0.04 2.03 2.02 2x7fB1 PRO 249 HD2 -0.00 0.03 0.17 -0.04 3.68 3.83 2x7fB1 PRO 249 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 2x7fB1 ALA 250 H 0.07 -0.02 0.13 -0.55 8.40 8.04 2x7fB1 ALA 250 HA 0.22 0.07 0.32 -0.75 4.34 4.19 2x7fB1 ALA 250 HB3 0.03 -0.04 0.11 -0.04 1.41 1.47 2x7fB1 PRO 251 HA -0.08 0.05 0.46 -0.51 4.44 4.36 2x7fB1 PRO 251 HB2 -0.22 -0.03 -0.01 -0.04 2.28 1.98 2x7fB1 PRO 251 HB3 -0.11 -0.04 0.13 -0.04 2.02 1.95 2x7fB1 PRO 251 HG2 -0.11 0.02 0.05 -0.04 2.03 1.94 2x7fB1 PRO 251 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 2x7fB1 PRO 251 HD2 -0.38 0.04 0.13 -0.04 3.68 3.43 2x7fB1 PRO 251 HD3 0.16 0.17 0.13 -0.04 3.65 4.07 2x7fB1 ARG 252 H -0.11 0.20 0.19 -0.55 8.46 8.19 2x7fB1 ARG 252 HA -0.19 0.11 0.61 -0.75 4.34 4.12 2x7fB1 ARG 252 HB2 -0.07 -0.02 -0.04 -0.04 1.90 1.73 2x7fB1 ARG 252 HB3 -0.09 -0.01 0.06 -0.04 1.80 1.71 2x7fB1 LEU 253 H -0.20 0.12 0.11 -0.55 8.37 7.85 2x7fB1 LEU 253 HA -0.14 0.05 0.59 -0.75 4.35 4.09 2x7fB1 LEU 253 HB2 -0.11 0.06 0.12 -0.04 1.64 1.67 2x7fB1 LEU 253 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.55 2x7fB1 LEU 253 HG -0.55 0.01 -0.00 -0.04 1.64 1.06 2x7fB1 LEU 253 HD13 -1.12 -0.01 -0.07 -0.04 0.93 -0.31 2x7fB1 LEU 253 HD23 -0.77 0.01 -0.01 -0.04 0.89 0.08 2x7fB1 LYS 254 H 0.04 0.12 0.19 -0.55 8.42 8.21 2x7fB1 LYS 254 HA 0.02 0.10 0.40 -0.75 4.32 4.09 2x7fB1 LYS 254 HB2 0.08 -0.04 0.15 -0.04 1.87 2.02 2x7fB1 LYS 254 HB3 0.04 -0.00 0.02 -0.04 1.79 1.80 2x7fB1 LYS 254 HG2 -0.00 0.01 0.06 -0.04 1.46 1.49 2x7fB1 LYS 254 HG3 -0.00 0.03 0.12 -0.04 1.46 1.56 2x7fB1 LYS 254 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 2x7fB1 LYS 254 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 2x7fB1 LYS 254 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 2x7fB1 LYS 254 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2x7fB1 SER 255 H 0.27 0.02 -0.06 -0.55 8.46 8.15 2x7fB1 SER 255 HA 0.04 0.15 0.65 -0.75 4.49 4.57 2x7fB1 SER 255 HB2 0.04 0.10 0.07 -0.04 3.95 4.11 2x7fB1 SER 255 HB3 0.02 -0.00 0.06 -0.04 3.93 3.97 2x7fB1 LYS 256 H -0.01 0.15 0.17 -0.55 8.42 8.17 2x7fB1 LYS 256 HA 0.06 0.21 0.64 -0.75 4.32 4.47 2x7fB1 LYS 257 H -0.16 -0.01 -0.13 -0.55 8.42 7.56 2x7fB1 LYS 257 HA -0.12 0.10 0.36 -0.75 4.32 3.90 2x7fB1 LYS 257 HB2 -0.28 0.02 0.06 -0.04 1.87 1.63 2x7fB1 LYS 257 HB3 -0.24 -0.02 0.08 -0.04 1.79 1.58 2x7fB1 LYS 257 HG2 -0.67 -0.06 -0.01 -0.04 1.46 0.68 2x7fB1 LYS 257 HG3 -1.18 0.02 -0.24 -0.04 1.46 0.02 2x7fB1 LYS 257 HD2 -0.44 -0.02 -0.04 -0.04 1.69 1.16 2x7fB1 LYS 257 HD3 -0.38 0.02 -0.01 -0.04 1.68 1.27 2x7fB1 TRP 258 H -0.11 0.09 -0.36 -0.55 7.97 7.04 2x7fB1 TRP 258 HA 0.12 -0.03 0.43 -0.75 4.62 4.38 2x7fB1 TRP 258 HB2 0.01 0.10 -0.02 -0.04 3.23 3.28 2x7fB1 TRP 258 HB3 0.33 -0.07 0.02 -0.04 3.23 3.46 2x7fB1 TRP 258 HD1 -0.02 0.30 -0.03 -0.04 7.22 7.43 2x7fB1 TRP 258 HE1 0.02 -0.06 -0.00 -0.04 10.20 10.12 2x7fB1 TRP 258 HE3 0.20 -0.11 0.06 -0.04 7.59 7.70 2x7fB1 TRP 258 HZ2 0.06 0.25 0.01 -0.04 7.44 7.72 2x7fB1 TRP 258 HZ3 -0.01 -0.09 0.06 -0.04 7.13 7.05 2x7fB1 TRP 258 HH2 0.03 0.21 0.10 -0.04 7.19 7.49 2x7fB1 SER 259 H 0.39 0.02 0.18 -0.55 8.46 8.51 2x7fB1 SER 259 HA 0.14 0.18 0.41 -0.75 4.49 4.47 2x7fB1 SER 259 HB2 0.16 -0.00 0.18 -0.04 3.95 4.25 2x7fB1 SER 259 HB3 0.20 0.10 0.19 -0.04 3.93 4.37 2x7fB1 LYS 260 H 0.11 0.18 0.19 -0.55 8.42 8.34 2x7fB1 LYS 260 HA 0.07 0.17 0.47 -0.75 4.32 4.28 2x7fB1 LYS 261 H 0.15 0.06 -0.08 -0.55 8.42 8.01 2x7fB1 LYS 261 HA 0.21 0.12 0.35 -0.75 4.32 4.24 2x7fB1 LYS 261 HB2 0.22 -0.05 0.09 -0.04 1.87 2.09 2x7fB1 LYS 261 HB3 0.40 0.06 -0.10 -0.04 1.79 2.11 2x7fB1 LYS 261 HG2 0.20 -0.04 -0.04 -0.04 1.46 1.53 2x7fB1 LYS 261 HG3 0.13 0.01 0.00 -0.04 1.46 1.56 2x7fB1 LYS 261 HD2 0.16 -0.02 -0.03 -0.04 1.69 1.76 2x7fB1 LYS 261 HD3 0.17 0.11 -0.27 -0.04 1.68 1.65 2x7fB1 LYS 261 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2x7fB1 LYS 261 HE3 0.08 -0.03 -0.00 -0.04 2.99 3.00 2x7fB1 PHE 262 H 0.22 0.05 -0.30 -0.55 8.34 7.76 2x7fB1 PHE 262 HA -1.06 0.08 0.43 -0.75 4.62 3.32 2x7fB1 PHE 262 HB2 -0.17 -0.04 0.06 -0.04 3.15 2.96 2x7fB1 PHE 262 HB3 -0.04 0.08 0.04 -0.04 3.06 3.10 2x7fB1 PHE 262 HD2 -0.67 -0.05 0.02 -0.04 7.28 6.53 2x7fB1 PHE 262 HE2 -0.99 0.02 -0.05 -0.04 7.38 6.33 2x7fB1 PHE 262 HZ -0.45 0.14 -0.11 -0.04 7.32 6.85 2x7fB1 GLN 263 H -0.01 0.53 -0.13 -0.55 8.47 8.32 2x7fB1 GLN 263 HA -0.36 0.01 0.43 -0.75 4.36 3.69 2x7fB1 GLN 263 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 2x7fB1 GLN 263 HB3 -0.07 0.02 -0.01 -0.04 2.02 1.92 2x7fB1 GLN 263 HG2 -0.09 -0.04 0.04 -0.04 2.40 2.27 2x7fB1 GLN 263 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.28 2x7fB1 GLN 263 HE21 0.07 -0.05 -0.08 -0.04 6.97 6.87 2x7fB1 GLN 263 HE22 0.12 0.19 -0.38 -0.04 7.69 7.58 2x7fB1 SER 264 H 0.03 0.42 -0.28 -0.55 8.46 8.08 2x7fB1 SER 264 HA 0.02 0.06 0.38 -0.75 4.49 4.19 2x7fB1 SER 264 HB2 0.11 0.03 0.10 -0.04 3.95 4.15 2x7fB1 SER 264 HB3 0.26 0.07 0.17 -0.04 3.93 4.39 2x7fB1 PHE 265 H 0.04 0.39 -0.18 -0.55 8.34 8.04 2x7fB1 PHE 265 HA -0.70 0.00 0.38 -0.75 4.62 3.55 2x7fB1 PHE 265 HB2 -0.37 -0.07 0.12 -0.04 3.15 2.79 2x7fB1 PHE 265 HB3 -0.46 0.14 0.20 -0.04 3.06 2.90 2x7fB1 PHE 265 HD2 -0.26 -0.00 -0.05 -0.04 7.28 6.92 2x7fB1 PHE 265 HE2 0.05 0.03 -0.10 -0.04 7.38 7.32 2x7fB1 PHE 265 HZ 0.06 -0.00 -0.12 -0.04 7.32 7.21 2x7fB1 ILE 266 H -0.29 0.49 -0.11 -0.55 8.25 7.79 2x7fB1 ILE 266 HA -0.47 -0.02 0.47 -0.75 4.18 3.40 2x7fB1 ILE 266 HB -0.50 0.05 0.16 -0.04 1.89 1.56 2x7fB1 ILE 266 HG12 -0.33 0.05 0.06 -0.04 1.49 1.23 2x7fB1 ILE 266 HG13 -0.27 -0.06 -0.00 -0.04 1.21 0.84 2x7fB1 ILE 266 HG23 -0.36 0.00 -0.10 -0.04 0.93 0.43 2x7fB1 ILE 266 HD13 -0.78 -0.03 -0.11 -0.04 0.88 -0.08 2x7fB1 GLU 267 H -0.21 0.46 -0.19 -0.55 8.60 8.11 2x7fB1 GLU 267 HA -0.17 0.12 0.36 -0.75 4.29 3.85 2x7fB1 GLU 267 HB2 -0.09 -0.03 0.09 -0.04 2.09 2.02 2x7fB1 GLU 267 HB3 -0.10 0.13 0.17 -0.04 1.99 2.14 2x7fB1 GLU 267 HG2 -0.02 0.16 0.05 -0.04 2.34 2.49 2x7fB1 GLU 267 HG3 -0.04 -0.01 -0.28 -0.04 2.34 1.97 2x7fB1 SER 268 H -0.20 0.38 -0.24 -0.55 8.46 7.85 2x7fB1 SER 268 HA -0.05 0.02 0.42 -0.75 4.49 4.12 2x7fB1 SER 268 HB2 -0.27 0.09 0.15 -0.04 3.95 3.88 2x7fB1 SER 268 HB3 -0.03 -0.08 0.02 -0.04 3.93 3.79 2x7fB1 CYS 269 H -0.45 0.47 -0.05 -0.55 8.50 7.92 2x7fB1 CYS 269 HA -0.19 -0.04 0.42 -0.75 4.58 4.01 2x7fB1 CYS 269 HB2 -0.53 0.11 0.24 -0.04 2.97 2.75 2x7fB1 CYS 269 HB3 -0.36 -0.04 0.03 -0.04 2.97 2.57 2x7fB1 LEU 270 H -0.32 0.64 -0.08 -0.55 8.37 8.06 2x7fB1 LEU 270 HA -0.37 0.02 0.57 -0.75 4.35 3.82 2x7fB1 LEU 270 HB2 -0.38 0.12 0.15 -0.04 1.64 1.48 2x7fB1 LEU 270 HB3 -0.82 -0.07 0.07 -0.04 1.64 0.77 2x7fB1 LEU 270 HG -0.55 -0.02 0.05 -0.04 1.64 1.09 2x7fB1 LEU 270 HD13 -0.49 -0.00 -0.12 -0.04 0.93 0.27 2x7fB1 LEU 270 HD23 -1.45 -0.04 -0.09 -0.04 0.89 -0.73 2x7fB1 VAL 271 H 0.19 0.43 -0.08 -0.55 8.24 8.22 2x7fB1 VAL 271 HA 0.10 0.07 0.73 -0.75 4.13 4.27 2x7fB1 VAL 271 HB 0.09 -0.00 0.02 -0.04 2.12 2.18 2x7fB1 VAL 271 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.77 2x7fB1 VAL 271 HG23 0.01 0.05 -0.12 -0.04 0.95 0.84 2x7fB1 LYS 272 H 0.18 0.18 0.05 -0.55 8.42 8.27 2x7fB1 LYS 272 HA 0.03 0.06 0.42 -0.75 4.32 4.07 2x7fB1 LYS 272 HB2 0.05 -0.07 0.15 -0.04 1.87 1.97 2x7fB1 LYS 272 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 2x7fB1 LYS 272 HG2 0.03 0.06 0.04 -0.04 1.46 1.55 2x7fB1 LYS 272 HG3 0.24 -0.06 0.06 -0.04 1.46 1.66 2x7fB1 LYS 272 HD2 0.08 0.07 0.06 -0.04 1.69 1.86 2x7fB1 LYS 272 HD3 0.04 -0.12 0.05 -0.04 1.68 1.60 2x7fB1 LYS 272 HE2 -0.02 0.06 -0.14 -0.04 2.99 2.84 2x7fB1 LYS 272 HE3 -0.04 -0.16 0.00 -0.04 2.99 2.75 2x7fB1 ASN 273 H 0.04 0.10 -0.14 -0.55 8.53 7.99 2x7fB1 ASN 273 HA 0.01 0.07 0.53 -0.75 4.76 4.62 2x7fB1 ASN 273 HB2 -0.01 0.08 0.09 -0.04 2.88 2.99 2x7fB1 ASN 273 HB3 -0.00 0.02 0.13 -0.04 2.79 2.90 2x7fB1 ASN 273 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.95 2x7fB1 ASN 273 HD22 -0.03 0.05 0.01 -0.04 7.74 7.73 2x7fB1 HIS 274 H 0.18 0.21 0.24 -0.55 8.41 8.50 2x7fB1 HIS 274 HA 0.04 0.22 0.40 -0.75 4.63 4.54 2x7fB1 HIS 274 HB2 0.02 -0.07 0.08 -0.04 3.26 3.25 2x7fB1 HIS 274 HB3 -0.03 0.06 0.15 -0.04 3.20 3.34 2x7fB1 HIS 274 HD2 -0.00 -0.07 -0.13 -0.04 6.97 6.72 2x7fB1 HIS 274 HE1 -0.02 0.09 0.06 -0.04 7.75 7.83 2x7fB1 SER 275 H -0.46 0.05 -0.20 -0.55 8.46 7.31 2x7fB1 SER 275 HA -0.19 0.06 0.38 -0.75 4.49 3.99 2x7fB1 SER 275 HB2 -0.13 0.03 0.06 -0.04 3.95 3.87 2x7fB1 SER 275 HB3 -0.33 -0.03 0.08 -0.04 3.93 3.61 2x7fB1 GLN 276 H -0.05 0.18 -0.39 -0.55 8.47 7.66 2x7fB1 GLN 276 HA -0.01 0.10 0.60 -0.75 4.36 4.30 2x7fB1 GLN 276 HB2 0.00 0.07 0.03 -0.04 2.15 2.22 2x7fB1 GLN 276 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2x7fB1 GLN 276 HG2 -0.03 -0.10 -0.06 -0.04 2.40 2.17 2x7fB1 GLN 276 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.33 2x7fB1 GLN 276 HE21 -0.02 0.01 -0.10 -0.04 6.97 6.82 2x7fB1 GLN 276 HE22 -0.04 -0.06 -0.13 -0.04 7.69 7.42 2x7fB1 ARG 277 H 0.03 0.16 -0.31 -0.55 8.46 7.79 2x7fB1 ARG 277 HA 0.05 0.15 0.57 -0.75 4.34 4.36 2x7fB1 ARG 277 HB2 0.12 -0.03 0.11 -0.04 1.90 2.05 2x7fB1 ARG 277 HB3 0.11 -0.09 0.09 -0.04 1.80 1.88 2x7fB1 ARG 277 HG2 0.08 0.05 0.10 -0.04 1.67 1.87 2x7fB1 ARG 277 HG3 0.10 0.04 0.12 -0.04 1.67 1.88 2x7fB1 ARG 277 HD2 0.17 -0.14 0.08 -0.04 3.22 3.29 2x7fB1 ARG 277 HD3 0.19 0.14 0.11 -0.04 3.22 3.63 2x7fB1 PRO 278 HA 0.06 0.03 0.43 -0.51 4.44 4.44 2x7fB1 PRO 278 HB2 0.07 0.01 -0.07 -0.04 2.28 2.24 2x7fB1 PRO 278 HB3 0.07 -0.07 0.05 -0.04 2.02 2.02 2x7fB1 PRO 278 HG2 0.03 -0.02 0.00 -0.04 2.03 2.00 2x7fB1 PRO 278 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 2x7fB1 PRO 278 HD2 0.02 0.17 0.21 -0.04 3.68 4.04 2x7fB1 PRO 278 HD3 0.03 0.21 0.33 -0.04 3.65 4.18 2x7fB1 ALA 279 H 0.07 0.06 0.15 -0.55 8.40 8.14 2x7fB1 ALA 279 HA 0.11 0.14 0.50 -0.75 4.34 4.35 2x7fB1 ALA 279 HB3 0.08 -0.01 0.13 -0.04 1.41 1.57 2x7fB1 THR 280 H 0.14 0.16 0.12 -0.55 8.28 8.16 2x7fB1 THR 280 HA 0.12 0.14 0.39 -0.75 4.39 4.29 2x7fB1 THR 280 HB 0.09 0.01 0.07 -0.04 4.32 4.45 2x7fB1 THR 280 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2x7fB1 GLU 281 H 0.07 0.09 -0.06 -0.55 8.60 8.16 2x7fB1 GLU 281 HA 0.06 0.12 0.35 -0.75 4.29 4.06 2x7fB1 GLU 281 HB2 0.05 -0.03 0.04 -0.04 2.09 2.11 2x7fB1 GLU 281 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 2x7fB1 GLU 281 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 2x7fB1 GLU 281 HG3 0.03 0.07 0.02 -0.04 2.34 2.41 2x7fB1 GLN 282 H 0.08 0.04 -0.45 -0.55 8.47 7.59 2x7fB1 GLN 282 HA 0.07 0.10 0.43 -0.75 4.36 4.21 2x7fB1 GLN 282 HB2 0.08 0.09 0.07 -0.04 2.15 2.34 2x7fB1 GLN 282 HB3 0.08 0.07 -0.00 -0.04 2.02 2.12 2x7fB1 GLN 282 HG2 0.05 0.06 -0.01 -0.04 2.40 2.46 2x7fB1 GLN 282 HG3 0.06 -0.12 -0.00 -0.04 2.39 2.28 2x7fB1 GLN 282 HE21 0.04 0.07 0.00 -0.04 6.97 7.04 2x7fB1 GLN 282 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 2x7fB1 LEU 283 H 0.11 0.49 -0.12 -0.55 8.37 8.30 2x7fB1 LEU 283 HA 0.19 0.03 0.39 -0.75 4.35 4.20 2x7fB1 LEU 283 HB2 0.12 0.12 0.11 -0.04 1.64 1.95 2x7fB1 LEU 283 HB3 0.19 -0.03 -0.08 -0.04 1.64 1.69 2x7fB1 LEU 283 HG 0.04 0.08 -0.08 -0.04 1.64 1.64 2x7fB1 LEU 283 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2x7fB1 LEU 283 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 2x7fB1 MET 284 H 0.11 0.36 -0.32 -0.55 8.47 8.08 2x7fB1 MET 284 HA 0.10 0.03 0.41 -0.75 4.52 4.30 2x7fB1 MET 284 HB2 0.07 0.08 0.07 -0.04 2.15 2.33 2x7fB1 MET 284 HB3 0.06 0.04 -0.08 -0.04 2.03 2.01 2x7fB1 MET 284 HG2 0.04 0.00 -0.04 -0.04 2.63 2.59 2x7fB1 MET 284 HG3 0.05 -0.02 -0.01 -0.04 2.56 2.54 2x7fB1 MET 284 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.05 2x7fB1 LYS 285 H 0.11 0.28 -0.42 -0.55 8.42 7.84 2x7fB1 LYS 285 HA 0.07 0.06 0.48 -0.75 4.32 4.17 2x7fB1 LYS 285 HB2 0.08 0.16 0.14 -0.04 1.87 2.21 2x7fB1 LYS 285 HB3 0.06 -0.08 0.10 -0.04 1.79 1.83 2x7fB1 LYS 285 HG2 0.04 -0.04 0.01 -0.04 1.46 1.44 2x7fB1 LYS 285 HG3 0.05 0.05 -0.01 -0.04 1.46 1.52 2x7fB1 LYS 285 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 2x7fB1 LYS 285 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 2x7fB1 LYS 285 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2x7fB1 LYS 285 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 2x7fB1 HIS 286 H 0.25 0.28 -0.55 -0.55 8.41 7.85 2x7fB1 HIS 286 HA 0.11 0.11 0.42 -0.75 4.63 4.52 2x7fB1 HIS 286 HB2 0.20 0.08 0.13 -0.04 3.26 3.63 2x7fB1 HIS 286 HB3 0.29 0.01 0.12 -0.04 3.20 3.58 2x7fB1 HIS 286 HD2 0.12 0.07 -0.03 -0.04 6.97 7.08 2x7fB1 HIS 286 HE1 0.21 0.15 0.08 -0.04 7.75 8.15 2x7fB1 PRO 287 HA 0.05 0.07 0.35 -0.51 4.44 4.41 2x7fB1 PRO 287 HB2 0.05 -0.04 0.05 -0.04 2.28 2.30 2x7fB1 PRO 287 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2x7fB1 PRO 287 HG2 -0.13 0.02 0.09 -0.04 2.03 1.97 2x7fB1 PRO 287 HG3 -0.06 0.09 0.11 -0.04 2.03 2.13 2x7fB1 PRO 287 HD2 -0.91 0.07 0.20 -0.04 3.68 3.00 2x7fB1 PRO 287 HD3 -0.19 0.24 0.24 -0.04 3.65 3.90 2x7fB1 PHE 288 H 0.83 0.11 -0.34 -0.55 8.34 8.38 2x7fB1 PHE 288 HA 0.07 0.03 0.33 -0.75 4.62 4.30 2x7fB1 PHE 288 HB2 0.25 0.02 -0.12 -0.04 3.15 3.27 2x7fB1 PHE 288 HB3 -0.02 0.05 -0.01 -0.04 3.06 3.03 2x7fB1 PHE 288 HD2 -0.62 -0.02 -0.14 -0.04 7.28 6.46 2x7fB1 PHE 288 HE2 -0.31 -0.02 -0.11 -0.04 7.38 6.90 2x7fB1 PHE 288 HZ -0.65 -0.00 -0.05 -0.04 7.32 6.57 2x7fB1 ILE 289 H 0.16 0.28 -0.18 -0.55 8.25 7.97 2x7fB1 ILE 289 HA -0.25 0.08 0.55 -0.75 4.18 3.82 2x7fB1 ILE 289 HB 0.09 0.18 0.11 -0.04 1.89 2.23 2x7fB1 ILE 289 HG12 -0.14 -0.14 -0.05 -0.04 1.49 1.12 2x7fB1 ILE 289 HG13 0.10 0.08 -0.07 -0.04 1.21 1.28 2x7fB1 ILE 289 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2x7fB1 ILE 289 HD13 -0.44 -0.01 -0.20 -0.04 0.88 0.19 2x7fB1 ARG 290 H 0.07 0.56 -0.07 -0.55 8.46 8.47 2x7fB1 ARG 290 HA 0.01 0.05 0.40 -0.75 4.34 4.04 2x7fB1 ARG 290 HB2 0.06 0.13 -0.22 -0.04 1.90 1.83 2x7fB1 ARG 290 HB3 0.04 -0.09 -0.17 -0.04 1.80 1.54 2x7fB1 ARG 290 HG2 0.02 -0.05 0.03 -0.04 1.67 1.62 2x7fB1 ARG 290 HG3 0.04 0.00 -0.01 -0.04 1.67 1.66 2x7fB1 ARG 290 HD2 0.02 -0.04 -0.19 -0.04 3.22 2.97 2x7fB1 ARG 290 HD3 0.02 -0.06 -0.06 -0.04 3.22 3.08 2x7fB1 ASP 291 H 0.01 0.54 -0.24 -0.55 8.40 8.17 2x7fB1 ASP 291 HA 0.00 0.11 0.80 -0.75 4.63 4.79 2x7fB1 ASP 291 HB2 0.03 0.07 0.22 -0.04 2.71 2.98 2x7fB1 ASP 291 HB3 0.01 -0.08 0.06 -0.04 2.70 2.65 2x7fB1 GLN 292 H -0.02 0.33 -0.14 -0.55 8.47 8.09 2x7fB1 GLN 292 HA -0.04 0.14 0.83 -0.75 4.36 4.53 2x7fB1 GLN 292 HB2 -0.03 0.06 0.10 -0.04 2.15 2.24 2x7fB1 GLN 292 HB3 -0.03 -0.14 0.05 -0.04 2.02 1.85 2x7fB1 GLN 292 HG2 -0.17 0.01 -0.16 -0.04 2.40 2.04 2x7fB1 GLN 292 HG3 -0.12 0.17 -0.45 -0.04 2.39 1.94 2x7fB1 GLN 292 HE21 -0.15 0.06 -0.07 -0.04 6.97 6.76 2x7fB1 GLN 292 HE22 -0.18 0.28 0.08 -0.04 7.69 7.83 2x7fB1 PRO 293 HA -0.01 0.16 0.57 -0.51 4.44 4.66 2x7fB1 PRO 293 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 2x7fB1 PRO 293 HB3 0.00 0.06 0.07 -0.04 2.02 2.12 2x7fB1 PRO 293 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2x7fB1 PRO 293 HG3 0.00 0.07 0.01 -0.04 2.03 2.08 2x7fB1 PRO 293 HD2 -0.01 0.10 0.11 -0.04 3.68 3.84 2x7fB1 PRO 293 HD3 -0.00 0.18 -0.30 -0.04 3.65 3.48 2x7fB1 ASN 294 H -0.01 0.17 -0.21 -0.55 8.53 7.93 2x7fB1 ASN 294 HA -0.01 0.19 0.79 -0.75 4.76 4.97 2x7fB1 ASN 294 HB2 0.00 0.05 0.04 -0.04 2.88 2.93 2x7fB1 ASN 294 HB3 0.00 0.02 0.12 -0.04 2.79 2.89 2x7fB1 ASN 294 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 2x7fB1 ASN 294 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2x7fB1 GLU 295 H -0.03 0.37 -0.49 -0.55 8.60 7.90 2x7fB1 GLU 295 HA -0.09 0.05 0.30 -0.75 4.29 3.80 2x7fB1 GLU 295 HB2 -0.01 0.29 0.11 -0.04 2.09 2.44 2x7fB1 GLU 295 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 2x7fB1 GLU 295 HG2 -0.06 -0.07 -0.00 -0.04 2.34 2.17 2x7fB1 GLU 295 HG3 0.09 0.05 0.04 -0.04 2.34 2.48 2x7fB1 ARG 296 H -0.05 0.17 -0.10 -0.55 8.46 7.93 2x7fB1 ARG 296 HA -0.09 0.13 0.47 -0.75 4.34 4.10 2x7fB1 ARG 296 HB2 -0.04 0.03 0.11 -0.04 1.90 1.97 2x7fB1 ARG 296 HB3 -0.04 0.01 0.02 -0.04 1.80 1.75 2x7fB1 ARG 296 HG2 -0.05 -0.01 0.04 -0.04 1.67 1.62 2x7fB1 ARG 296 HG3 -0.04 0.00 0.05 -0.04 1.67 1.64 2x7fB1 ARG 296 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 2x7fB1 ARG 296 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 2x7fB1 GLN 297 H -0.05 0.14 -0.23 -0.55 8.47 7.79 2x7fB1 GLN 297 HA -0.04 0.10 0.47 -0.75 4.36 4.13 2x7fB1 GLN 297 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 2x7fB1 GLN 297 HB3 0.00 0.05 0.02 -0.04 2.02 2.06 2x7fB1 GLN 297 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 2x7fB1 GLN 297 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 2x7fB1 GLN 297 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.91 2x7fB1 GLN 297 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2x7fB1 VAL 298 H -0.08 0.50 -0.04 -0.55 8.24 8.06 2x7fB1 VAL 298 HA 0.02 -0.02 0.38 -0.75 4.13 3.76 2x7fB1 VAL 298 HB -0.18 0.10 0.09 -0.04 2.12 2.08 2x7fB1 VAL 298 HG13 -0.15 0.03 -0.17 -0.04 0.97 0.63 2x7fB1 VAL 298 HG23 0.09 0.02 -0.06 -0.04 0.95 0.96 2x7fB1 ARG 299 H -0.33 0.44 -0.21 -0.55 8.46 7.81 2x7fB1 ARG 299 HA -0.52 0.06 0.45 -0.75 4.34 3.58 2x7fB1 ARG 299 HB2 -0.42 0.14 0.18 -0.04 1.90 1.76 2x7fB1 ARG 299 HB3 -0.21 0.05 0.07 -0.04 1.80 1.68 2x7fB1 ARG 299 HG2 -0.19 0.02 0.06 -0.04 1.67 1.53 2x7fB1 ARG 299 HG3 -0.40 0.02 0.07 -0.04 1.67 1.32 2x7fB1 ARG 299 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.11 2x7fB1 ARG 299 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 2x7fB1 ILE 300 H -0.14 0.35 -0.19 -0.55 8.25 7.73 2x7fB1 ILE 300 HA -0.08 0.03 0.43 -0.75 4.18 3.81 2x7fB1 ILE 300 HB -0.05 0.08 0.25 -0.04 1.89 2.12 2x7fB1 ILE 300 HG12 -0.04 -0.03 0.04 -0.04 1.49 1.42 2x7fB1 ILE 300 HG13 -0.06 0.00 0.05 -0.04 1.21 1.16 2x7fB1 ILE 300 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 2x7fB1 ILE 300 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.78 2x7fB1 GLN 301 H -0.07 0.61 -0.04 -0.55 8.47 8.43 2x7fB1 GLN 301 HA 0.07 0.01 0.44 -0.75 4.36 4.13 2x7fB1 GLN 301 HB2 0.12 0.10 0.18 -0.04 2.15 2.51 2x7fB1 GLN 301 HB3 0.49 -0.04 -0.01 -0.04 2.02 2.42 2x7fB1 GLN 301 HG2 0.17 -0.02 0.03 -0.04 2.40 2.53 2x7fB1 GLN 301 HG3 0.09 0.11 0.04 -0.04 2.39 2.59 2x7fB1 GLN 301 HE21 0.10 -0.06 -0.07 -0.04 6.97 6.91 2x7fB1 GLN 301 HE22 0.08 0.01 -0.08 -0.04 7.69 7.66 2x7fB1 LEU 302 H -0.44 0.56 -0.11 -0.55 8.37 7.83 2x7fB1 LEU 302 HA -0.87 0.01 0.46 -0.75 4.35 3.19 2x7fB1 LEU 302 HB2 -0.54 0.16 0.20 -0.04 1.64 1.42 2x7fB1 LEU 302 HB3 -0.42 -0.00 -0.03 -0.04 1.64 1.14 2x7fB1 LEU 302 HG -2.05 -0.06 0.04 -0.04 1.64 -0.47 2x7fB1 LEU 302 HD13 -0.35 0.00 -0.04 -0.04 0.93 0.51 2x7fB1 LEU 302 HD23 -0.76 -0.01 -0.02 -0.04 0.89 0.07 2x7fB1 LYS 303 H -0.18 0.55 -0.14 -0.55 8.42 8.08 2x7fB1 LYS 303 HA -0.08 0.05 0.39 -0.75 4.32 3.92 2x7fB1 LYS 303 HB2 -0.10 0.15 0.06 -0.04 1.87 1.94 2x7fB1 LYS 303 HB3 -0.06 0.07 0.16 -0.04 1.79 1.91 2x7fB1 LYS 303 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 2x7fB1 LYS 303 HG3 -0.04 0.08 0.12 -0.04 1.46 1.57 2x7fB1 LYS 303 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.60 2x7fB1 LYS 303 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 2x7fB1 LYS 303 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.87 2x7fB1 LYS 303 HE3 -0.03 -0.10 0.04 -0.04 2.99 2.85 2x7fB1 ASP 304 H -0.03 0.53 -0.16 -0.55 8.40 8.19 2x7fB1 ASP 304 HA 0.01 -0.01 0.43 -0.75 4.63 4.31 2x7fB1 ASP 304 HB2 0.05 0.12 0.19 -0.04 2.71 3.03 2x7fB1 ASP 304 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 2x7fB1 HIS 305 H 0.10 0.42 -0.22 -0.55 8.41 8.17 2x7fB1 HIS 305 HA 0.08 0.01 0.44 -0.75 4.63 4.40 2x7fB1 HIS 305 HB2 0.23 0.01 0.14 -0.04 3.26 3.60 2x7fB1 HIS 305 HB3 -0.07 0.14 0.16 -0.04 3.20 3.39 2x7fB1 HIS 305 HD2 0.43 -0.06 0.03 -0.04 6.97 7.32 2x7fB1 HIS 305 HE1 0.12 0.03 -0.15 -0.04 7.75 7.71 2x7fB1 ILE 306 H 0.05 0.45 -0.20 -0.55 8.25 8.00 2x7fB1 ILE 306 HA 0.10 0.06 0.45 -0.75 4.18 4.03 2x7fB1 ILE 306 HB -0.01 0.19 0.24 -0.04 1.89 2.27 2x7fB1 ILE 306 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 2x7fB1 ILE 306 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 2x7fB1 ILE 306 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.75 2x7fB1 ILE 306 HD13 -0.09 -0.02 -0.16 -0.04 0.88 0.58 2x7fB1 ASP 307 H 0.01 0.53 -0.04 -0.55 8.40 8.36 2x7fB1 ASP 307 HA 0.01 0.01 0.44 -0.75 4.63 4.33 2x7fB1 ASP 307 HB2 0.00 0.09 0.15 -0.04 2.71 2.91 2x7fB1 ASP 307 HB3 0.00 -0.06 0.07 -0.04 2.70 2.67 2x7fB1 ARG 308 H -0.01 0.43 -0.27 -0.55 8.46 8.05 2x7fB1 ARG 308 HA -0.02 -0.03 0.48 -0.75 4.34 4.02 2x7fB1 ARG 308 HB2 -0.09 0.14 0.17 -0.04 1.90 2.09 2x7fB1 ARG 308 HB3 -0.07 -0.02 0.04 -0.04 1.80 1.70 2x7fB1 ARG 308 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.60 2x7fB1 ARG 308 HG3 -0.01 0.12 0.07 -0.04 1.67 1.82 2x7fB1 THR 309 H -0.02 0.30 -0.35 -0.55 8.28 7.67 2x7fB1 THR 309 HA -0.01 0.10 0.54 -0.75 4.39 4.26 2x7fB1 THR 309 HB 0.04 0.11 0.13 -0.04 4.32 4.55 2x7fB1 THR 309 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.18 2x7fB1 LYS 310 H 0.01 0.23 -0.18 -0.55 8.42 7.93 2x7fB1 LYS 310 HA 0.02 0.10 0.44 -0.75 4.32 4.13 2x7fB1 LYS 311 H 0.00 0.40 -0.10 -0.55 8.42 8.17 2x7fB1 LYS 311 HA 0.01 -0.00 0.38 -0.75 4.32 3.95 2x7fB1 LYS 312 H -0.00 0.47 -0.14 -0.55 8.42 8.18 2x7fB1 LYS 312 HA 0.00 -0.05 0.45 -0.75 4.32 3.97 2x7fB1 ARG 313 H 0.01 0.27 0.15 -0.55 8.46 8.33 2x7fB1 ARG 313 HA 0.01 -0.02 0.18 -0.75 4.34 3.76