============================================================================= 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. TRP 12 1.040 22.816 55.192 -23.804 -99.200 -91.000 TRP6 12 1.020 23.535 52.990 -23.339 -99.200 -91.000 TRP 14 1.040 17.248 51.125 -22.913 -99.200 -91.000 TRP6 14 1.020 18.681 50.310 -24.592 -99.200 -91.000 HIS 19 0.900 10.678 66.876 -18.367 -99.200 -91.000 HIS 27 0.900 15.012 64.019 -15.330 -99.200 -91.000 TRP 38 1.040 2.471 48.286 -20.773 -99.200 -91.000 TRP6 38 1.020 1.182 48.659 -18.828 -99.200 -91.000 HIS 44 0.900 13.184 56.619 -5.743 -99.200 -91.000 PHE 46 1.000 6.179 57.774 -10.753 -99.200 -91.000 TYR 47 0.840 7.179 60.923 -0.069 -99.200 -91.000 TYR 58 0.840 8.632 65.767 -22.725 -99.200 -91.000 PHE 73 1.000 3.284 66.155 -23.247 -99.200 -91.000 PHE 74 1.000 4.807 58.352 -26.249 -99.200 -91.000 HIS 82 0.900 6.051 44.428 -5.728 -99.200 -91.000 TYR 85 0.840 8.126 52.016 -2.568 -99.200 -91.000 TYR 92 0.840 9.555 43.971 -1.600 -99.200 -91.000 TYR 105 0.840 8.347 49.525 -29.992 -99.200 -91.000 TYR 119 0.840 23.086 40.177 -17.067 -99.200 -91.000 TRP 123 1.040 28.005 50.556 -20.977 -99.200 -91.000 TRP6 123 1.020 29.538 52.285 -21.438 -99.200 -91.000 TRP 127 1.040 19.166 63.976 -19.627 -99.200 -91.000 TRP6 127 1.020 17.676 62.245 -20.249 -99.200 -91.000 TYR 129 0.840 21.890 67.446 -8.971 -99.200 -91.000 TYR 157 0.840 25.863 50.729 0.615 -99.200 -91.000 HIS 160 0.900 21.868 51.456 5.106 -99.200 -91.000 HIS 164 0.900 18.451 36.455 -4.639 -99.200 -91.000 TYR 171 0.840 34.259 51.287 -12.345 -99.200 -91.000 HIS 191 0.900 24.440 37.291 -21.472 -99.200 -91.000 TRP 195 1.040 22.347 47.235 -25.662 -99.200 -91.000 TRP6 195 1.020 23.940 48.155 -24.175 -99.200 -91.000 HIS 196 0.900 18.763 40.478 -21.912 -99.200 -91.000 TRP 203 1.040 18.774 52.231 -2.040 -99.200 -91.000 TRP6 203 1.020 20.382 51.638 -0.420 -99.200 -91.000 TYR 216 0.840 22.179 50.908 -10.118 -99.200 -91.000 TYR 222 0.840 10.810 43.315 -7.774 -99.200 -91.000 TRP 225 1.040 4.270 43.413 -9.738 -99.200 -91.000 TRP6 225 1.020 5.126 45.425 -10.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xx9B1 ILE 16 HA 0.02 -0.04 0.10 -0.75 4.18 3.51 1xx9B1 ILE 16 HB -0.05 0.00 -0.19 -0.04 1.89 1.61 1xx9B1 ILE 16 HG12 -0.07 0.10 -0.36 -0.04 1.49 1.12 1xx9B1 ILE 16 HG13 -0.01 -0.00 -0.34 -0.04 1.21 0.81 1xx9B1 ILE 16 HG23 0.01 -0.03 -0.53 -0.04 0.93 0.34 1xx9B1 ILE 16 HD13 -0.08 -0.02 -0.37 -0.04 0.88 0.36 1xx9B1 VAL 17 H 0.03 0.62 0.12 -0.55 8.24 8.45 1xx9B1 VAL 17 HA 0.03 0.13 0.93 -0.75 4.13 4.47 1xx9B1 VAL 17 HB 0.05 -0.03 -0.42 -0.04 2.12 1.68 1xx9B1 VAL 17 HG13 0.03 -0.05 -0.26 -0.04 0.97 0.65 1xx9B1 VAL 17 HG23 0.03 0.06 -0.13 -0.04 0.95 0.86 1xx9B1 GLY 18 H 0.02 0.15 0.18 -0.55 8.43 8.23 1xx9B1 GLY 18 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 1xx9B1 GLY 18 HA3 0.00 0.31 0.67 -0.51 4.01 4.48 1xx9B1 GLY 19 H 0.02 0.05 -0.34 -0.55 8.43 7.61 1xx9B1 GLY 19 HA2 0.06 0.11 0.93 -0.51 4.01 4.60 1xx9B1 GLY 19 HA3 0.05 0.08 0.19 -0.51 4.01 3.81 1xx9B1 THR 20 H 0.11 0.56 0.38 -0.55 8.28 8.78 1xx9B1 THR 20 HA 0.04 0.17 0.86 -0.75 4.39 4.71 1xx9B1 THR 20 HB 0.06 -0.07 0.14 -0.04 4.32 4.41 1xx9B1 THR 20 HG23 0.08 0.00 -0.20 -0.04 1.22 1.06 1xx9B1 ALA 21 H 0.03 0.07 0.15 -0.55 8.40 8.11 1xx9B1 ALA 21 HA -0.00 0.18 0.49 -0.75 4.34 4.26 1xx9B1 ALA 21 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1xx9B1 SER 22 H -0.01 0.60 0.26 -0.55 8.46 8.76 1xx9B1 SER 22 HA 0.07 0.08 0.58 -0.75 4.49 4.47 1xx9B1 SER 22 HB2 0.02 0.02 -0.05 -0.04 3.95 3.89 1xx9B1 SER 22 HB3 0.15 -0.09 0.02 -0.04 3.93 3.98 1xx9B1 VAL 23 H -0.09 0.14 0.12 -0.55 8.24 7.86 1xx9B1 VAL 23 HA -0.04 0.16 0.83 -0.75 4.13 4.32 1xx9B1 VAL 23 HB -0.12 -0.01 0.05 -0.04 2.12 1.99 1xx9B1 VAL 23 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.65 1xx9B1 VAL 23 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 1xx9B1 ARG 24 H -0.04 0.13 0.10 -0.55 8.46 8.11 1xx9B1 ARG 24 HA -0.03 0.01 0.35 -0.75 4.34 3.91 1xx9B1 ARG 24 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 1xx9B1 ARG 24 HB3 -0.04 0.02 0.08 -0.04 1.80 1.82 1xx9B1 ARG 24 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.59 1xx9B1 ARG 24 HG3 -0.02 0.04 -0.11 -0.04 1.67 1.53 1xx9B1 ARG 24 HD2 0.01 0.08 0.01 -0.04 3.22 3.27 1xx9B1 ARG 24 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1xx9B1 GLY 25 H -0.07 0.13 0.10 -0.55 8.43 8.04 1xx9B1 GLY 25 HA2 -0.12 0.06 0.32 -0.51 4.01 3.76 1xx9B1 GLY 25 HA3 -0.12 0.09 0.39 -0.51 4.01 3.86 1xx9B1 GLU 26 H -0.27 0.53 -0.32 -0.55 8.60 7.99 1xx9B1 GLU 26 HA -0.61 0.08 0.42 -0.75 4.29 3.43 1xx9B1 GLU 26 HB2 -0.41 0.01 0.09 -0.04 2.09 1.73 1xx9B1 GLU 26 HB3 -0.68 -0.06 0.09 -0.04 1.99 1.31 1xx9B1 GLU 26 HG2 -2.17 0.00 -0.14 -0.04 2.34 -0.00 1xx9B1 GLU 26 HG3 -0.84 0.02 0.04 -0.04 2.34 1.52 1xx9B1 TRP 27 H -0.38 0.08 -0.17 -0.55 7.97 6.95 1xx9B1 TRP 27 HA -1.39 0.22 0.86 -0.75 4.62 3.56 1xx9B1 TRP 27 HB2 -0.53 0.04 0.17 -0.04 3.23 2.87 1xx9B1 TRP 27 HB3 -0.95 -0.05 0.13 -0.04 3.23 2.32 1xx9B1 TRP 27 HD1 -0.35 0.00 -0.08 -0.04 7.22 6.75 1xx9B1 TRP 27 HE1 -0.30 -0.00 -0.12 -0.04 10.20 9.73 1xx9B1 TRP 27 HE3 -1.10 -0.03 -0.02 -0.04 7.59 6.40 1xx9B1 TRP 27 HZ2 -0.72 -0.02 -0.12 -0.04 7.44 6.54 1xx9B1 TRP 27 HZ3 -1.18 -0.04 -0.08 -0.04 7.13 5.79 1xx9B1 TRP 27 HH2 -0.65 -0.02 -0.11 -0.04 7.19 6.37 1xx9B1 PRO 28 HA -0.10 0.16 0.29 -0.51 4.44 4.27 1xx9B1 PRO 28 HB2 0.03 -0.15 -0.20 -0.04 2.28 1.92 1xx9B1 PRO 28 HB3 -0.08 0.26 -0.09 -0.04 2.02 2.07 1xx9B1 PRO 28 HG2 0.18 -0.02 -0.09 -0.04 2.03 2.06 1xx9B1 PRO 28 HG3 -0.05 0.09 -0.03 -0.04 2.03 2.00 1xx9B1 PRO 28 HD2 -1.04 0.16 0.02 -0.04 3.68 2.78 1xx9B1 PRO 28 HD3 -0.46 0.45 -0.45 -0.04 3.65 3.15 1xx9B1 TRP 29 H -0.74 -0.00 -0.41 -0.55 7.97 6.28 1xx9B1 TRP 29 HA 0.02 0.28 0.97 -0.75 4.62 5.14 1xx9B1 TRP 29 HB2 0.04 -0.09 0.24 -0.04 3.23 3.38 1xx9B1 TRP 29 HB3 -0.01 0.16 0.02 -0.04 3.23 3.36 1xx9B1 TRP 29 HD1 0.05 -0.01 -0.12 -0.04 7.22 7.11 1xx9B1 TRP 29 HE1 0.04 -0.04 -0.06 -0.04 10.20 10.10 1xx9B1 TRP 29 HE3 -0.09 0.07 -0.22 -0.04 7.59 7.31 1xx9B1 TRP 29 HZ2 -0.10 -0.04 -0.05 -0.04 7.44 7.21 1xx9B1 TRP 29 HZ3 -0.32 0.05 -0.02 -0.04 7.13 6.79 1xx9B1 TRP 29 HH2 -1.83 0.00 -0.01 -0.04 7.19 5.31 1xx9B1 GLN 30 H -0.37 0.27 -0.03 -0.55 8.47 7.79 1xx9B1 GLN 30 HA 0.13 0.14 0.68 -0.75 4.36 4.55 1xx9B1 GLN 30 HB2 -0.22 -0.11 0.17 -0.04 2.15 1.96 1xx9B1 GLN 30 HB3 -0.09 0.14 0.24 -0.04 2.02 2.26 1xx9B1 GLN 30 HG2 -0.26 -0.07 -0.03 -0.04 2.40 2.00 1xx9B1 GLN 30 HG3 0.30 0.11 -0.28 -0.04 2.39 2.47 1xx9B1 GLN 30 HE21 0.19 -0.12 0.24 -0.04 6.97 7.23 1xx9B1 GLN 30 HE22 0.43 0.54 0.29 -0.04 7.69 8.91 1xx9B1 VAL 31 H 0.24 0.49 0.46 -0.55 8.24 8.88 1xx9B1 VAL 31 HA 0.28 0.27 1.03 -0.75 4.13 4.95 1xx9B1 VAL 31 HB 0.23 -0.04 -0.04 -0.04 2.12 2.23 1xx9B1 VAL 31 HG13 0.20 0.01 -0.22 -0.04 0.97 0.91 1xx9B1 VAL 31 HG23 0.21 0.02 -0.33 -0.04 0.95 0.80 1xx9B1 THR 32 H 0.24 0.46 0.27 -0.55 8.28 8.70 1xx9B1 THR 32 HA 0.36 0.22 1.05 -0.75 4.39 5.25 1xx9B1 THR 32 HB -0.63 0.02 -0.03 -0.04 4.32 3.63 1xx9B1 THR 32 HG23 -0.12 -0.00 0.04 -0.04 1.22 1.10 1xx9B1 LEU 33 H 0.12 0.67 0.25 -0.55 8.37 8.87 1xx9B1 LEU 33 HA 0.18 0.19 0.83 -0.75 4.35 4.80 1xx9B1 LEU 33 HB2 -0.04 -0.05 0.09 -0.04 1.64 1.60 1xx9B1 LEU 33 HB3 0.05 0.01 -0.09 -0.04 1.64 1.57 1xx9B1 LEU 33 HG 0.16 -0.05 -0.32 -0.04 1.64 1.39 1xx9B1 LEU 33 HD13 0.14 0.02 -0.28 -0.04 0.93 0.77 1xx9B1 LEU 33 HD23 0.17 0.00 -0.19 -0.04 0.89 0.83 1xx9B1 HIS 34 H 0.20 0.57 0.40 -0.55 8.41 9.04 1xx9B1 HIS 34 HA -0.06 0.21 1.24 -0.75 4.63 5.27 1xx9B1 HIS 34 HB2 0.10 0.03 0.08 -0.04 3.26 3.43 1xx9B1 HIS 34 HB3 -0.00 -0.01 -0.09 -0.04 3.20 3.06 1xx9B1 HIS 34 HD2 0.07 -0.05 -0.79 -0.04 6.97 6.16 1xx9B1 HIS 34 HE1 -0.22 0.02 -0.16 -0.04 7.75 7.35 1xx9B1 THR 35 H -0.04 0.49 0.34 -0.55 8.28 8.52 1xx9B1 THR 35 HA 0.01 0.44 1.00 -0.75 4.39 5.08 1xx9B1 THR 35 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 1xx9B1 THR 35 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 1xx9B1 THR 36 H -0.01 0.44 0.15 -0.55 8.28 8.32 1xx9B1 THR 36 HA 0.00 0.06 0.48 -0.75 4.39 4.18 1xx9B1 THR 36 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 1xx9B1 THR 36 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.03 1xx9B1 SER 37 H -0.01 0.18 -0.58 -0.55 8.46 7.51 1xx9B1 SER 37 HA -0.00 0.42 0.82 -0.75 4.49 4.97 1xx9B1 SER 37 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 1xx9B1 SER 37 HB3 0.00 -0.08 -0.23 -0.04 3.93 3.58 1xx9B1 PRO 37 HA -0.00 0.08 0.41 -0.51 4.44 4.42 1xx9B1 PRO 37 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 1xx9B1 PRO 37 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1xx9B1 PRO 37 HG2 -0.00 -0.11 0.14 -0.04 2.03 2.02 1xx9B1 PRO 37 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 1xx9B1 PRO 37 HD2 -0.01 0.16 0.38 -0.04 3.68 4.17 1xx9B1 PRO 37 HD3 -0.01 0.05 0.13 -0.04 3.65 3.78 1xx9B1 THR 37 H -0.00 0.12 -0.02 -0.55 8.28 7.83 1xx9B1 THR 37 HA 0.00 0.15 0.61 -0.75 4.39 4.39 1xx9B1 THR 37 HB -0.00 0.06 -0.00 -0.04 4.32 4.34 1xx9B1 THR 37 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1xx9B1 GLN 37 H 0.01 0.06 0.10 -0.55 8.47 8.09 1xx9B1 GLN 37 HA 0.01 0.47 0.64 -0.75 4.36 4.72 1xx9B1 GLN 37 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 1xx9B1 GLN 37 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 1xx9B1 GLN 37 HG2 0.20 -0.02 -0.34 -0.04 2.40 2.20 1xx9B1 GLN 37 HG3 0.15 0.01 -0.19 -0.04 2.39 2.31 1xx9B1 GLN 37 HE21 0.06 0.04 -0.17 -0.04 6.97 6.86 1xx9B1 GLN 37 HE22 0.02 -0.01 -0.19 -0.04 7.69 7.47 1xx9B1 ARG 37 H -0.04 0.45 0.37 -0.55 8.46 8.68 1xx9B1 ARG 37 HA -0.10 0.09 0.61 -0.75 4.34 4.19 1xx9B1 ARG 37 HB2 -0.05 -0.06 0.09 -0.04 1.90 1.84 1xx9B1 ARG 37 HB3 -0.03 0.06 -0.29 -0.04 1.80 1.50 1xx9B1 ARG 37 HG2 -0.06 0.09 -0.01 -0.04 1.67 1.66 1xx9B1 ARG 37 HG3 -0.09 0.04 -0.42 -0.04 1.67 1.16 1xx9B1 ARG 37 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1xx9B1 ARG 37 HD3 -0.02 -0.01 -0.11 -0.04 3.22 3.04 1xx9B1 HIS 38 H -0.14 0.13 0.13 -0.55 8.41 7.98 1xx9B1 HIS 38 HA -0.77 0.14 0.60 -0.75 4.63 3.86 1xx9B1 HIS 38 HB2 -0.39 0.01 0.07 -0.04 3.26 2.90 1xx9B1 HIS 38 HB3 -0.16 -0.05 0.17 -0.04 3.20 3.12 1xx9B1 HIS 38 HD2 0.04 -0.07 -0.19 -0.04 6.97 6.70 1xx9B1 HIS 38 HE1 0.26 0.01 -0.11 -0.04 7.75 7.86 1xx9B1 LEU 39 H -0.47 0.72 0.49 -0.55 8.37 8.56 1xx9B1 LEU 39 HA -0.20 0.09 0.77 -0.75 4.35 4.25 1xx9B1 LEU 39 HB2 -0.16 -0.03 -0.00 -0.04 1.64 1.41 1xx9B1 LEU 39 HB3 -0.22 -0.01 0.02 -0.04 1.64 1.39 1xx9B1 LEU 39 HG -0.28 -0.06 -0.28 -0.04 1.64 0.99 1xx9B1 LEU 39 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 1xx9B1 LEU 39 HD23 -0.22 0.06 -0.13 -0.04 0.89 0.56 1xx9B1 CYS 40 H -0.42 0.28 0.26 -0.55 8.50 8.08 1xx9B1 CYS 40 HA -0.11 0.16 0.64 -0.75 4.58 4.51 1xx9B1 CYS 40 HB2 -0.23 -0.09 -0.09 -0.04 2.97 2.52 1xx9B1 CYS 40 HB3 -0.09 0.19 0.07 -0.04 2.97 3.10 1xx9B1 GLY 41 H 0.10 0.88 0.34 -0.55 8.43 9.21 1xx9B1 GLY 41 HA2 0.36 0.21 0.96 -0.51 4.01 5.02 1xx9B1 GLY 41 HA3 0.25 0.02 0.40 -0.51 4.01 4.17 1xx9B1 GLY 42 H 0.23 0.38 0.33 -0.55 8.43 8.82 1xx9B1 GLY 42 HA2 0.16 0.33 0.60 -0.51 4.01 4.59 1xx9B1 GLY 42 HA3 0.18 -0.07 0.26 -0.51 4.01 3.87 1xx9B1 SER 43 H 0.18 0.57 0.36 -0.55 8.46 9.03 1xx9B1 SER 43 HA 0.28 0.37 1.14 -0.75 4.49 5.53 1xx9B1 SER 43 HB2 0.17 -0.05 0.10 -0.04 3.95 4.13 1xx9B1 SER 43 HB3 0.26 0.04 -0.02 -0.04 3.93 4.16 1xx9B1 ILE 44 H 0.27 0.64 0.35 -0.55 8.25 8.96 1xx9B1 ILE 44 HA 0.14 0.13 0.67 -0.75 4.18 4.37 1xx9B1 ILE 44 HB 0.18 0.10 0.20 -0.04 1.89 2.33 1xx9B1 ILE 44 HG12 0.09 -0.04 -0.05 -0.04 1.49 1.45 1xx9B1 ILE 44 HG13 0.17 0.10 0.03 -0.04 1.21 1.48 1xx9B1 ILE 44 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 1xx9B1 ILE 44 HD13 0.13 0.03 -0.04 -0.04 0.88 0.96 1xx9B1 ILE 45 H 0.16 0.54 0.46 -0.55 8.25 8.86 1xx9B1 ILE 45 HA 0.05 0.22 0.96 -0.75 4.18 4.65 1xx9B1 ILE 45 HB 0.05 -0.03 0.12 -0.04 1.89 2.00 1xx9B1 ILE 45 HG12 0.18 0.08 -0.16 -0.04 1.49 1.55 1xx9B1 ILE 45 HG13 0.13 -0.01 -0.31 -0.04 1.21 0.98 1xx9B1 ILE 45 HG23 0.08 0.04 -0.19 -0.04 0.93 0.82 1xx9B1 ILE 45 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1xx9B1 GLY 46 H 0.19 0.29 0.31 -0.55 8.43 8.68 1xx9B1 GLY 46 HA2 0.23 0.15 0.54 -0.51 4.01 4.42 1xx9B1 GLY 46 HA3 0.32 0.05 0.34 -0.51 4.01 4.22 1xx9B1 ASN 47 H 0.22 0.20 0.16 -0.55 8.53 8.57 1xx9B1 ASN 47 HA 0.10 0.12 0.42 -0.75 4.76 4.65 1xx9B1 ASN 47 HB2 -0.07 0.02 0.10 -0.04 2.88 2.89 1xx9B1 ASN 47 HB3 -0.01 0.02 0.18 -0.04 2.79 2.94 1xx9B1 ASN 47 HD21 0.03 0.06 -0.02 -0.04 7.03 7.07 1xx9B1 ASN 47 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1xx9B1 GLN 48 H 0.00 0.07 -0.26 -0.55 8.47 7.73 1xx9B1 GLN 48 HA -0.30 0.22 0.82 -0.75 4.36 4.35 1xx9B1 GLN 48 HB2 -0.47 0.10 0.22 -0.04 2.15 1.96 1xx9B1 GLN 48 HB3 -0.26 0.01 -0.17 -0.04 2.02 1.56 1xx9B1 GLN 48 HG2 -0.24 -0.11 -0.05 -0.04 2.40 1.96 1xx9B1 GLN 48 HG3 -1.17 -0.00 -0.01 -0.04 2.39 1.17 1xx9B1 GLN 48 HE21 -0.10 0.01 -0.03 -0.04 6.97 6.80 1xx9B1 GLN 48 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.59 1xx9B1 TRP 51 H 0.10 0.41 -0.10 -0.55 7.97 7.83 1xx9B1 TRP 51 HA -0.02 0.47 1.16 -0.75 4.62 5.48 1xx9B1 TRP 51 HB2 0.01 -0.13 -0.00 -0.04 3.23 3.07 1xx9B1 TRP 51 HB3 0.00 0.04 -0.08 -0.04 3.23 3.15 1xx9B1 TRP 51 HD1 -0.01 -0.21 -0.12 -0.04 7.22 6.84 1xx9B1 TRP 51 HE1 -0.03 0.11 0.01 -0.04 10.20 10.25 1xx9B1 TRP 51 HE3 -0.04 -0.04 -0.19 -0.04 7.59 7.28 1xx9B1 TRP 51 HZ2 -0.05 0.13 0.03 -0.04 7.44 7.50 1xx9B1 TRP 51 HZ3 -0.07 -0.06 -0.21 -0.04 7.13 6.74 1xx9B1 TRP 51 HH2 -0.07 0.05 -0.04 -0.04 7.19 7.09 1xx9B1 ILE 52 H 0.22 0.46 0.32 -0.55 8.25 8.70 1xx9B1 ILE 52 HA 0.17 0.30 0.99 -0.75 4.18 4.88 1xx9B1 ILE 52 HB 0.13 -0.07 0.02 -0.04 1.89 1.94 1xx9B1 ILE 52 HG12 0.03 -0.03 -0.28 -0.04 1.49 1.17 1xx9B1 ILE 52 HG13 0.09 -0.01 -0.20 -0.04 1.21 1.05 1xx9B1 ILE 52 HG23 0.17 0.01 -0.28 -0.04 0.93 0.79 1xx9B1 ILE 52 HD13 0.10 0.03 -0.24 -0.04 0.88 0.73 1xx9B1 LEU 53 H 0.17 0.66 0.38 -0.55 8.37 9.04 1xx9B1 LEU 53 HA 0.18 0.27 1.04 -0.75 4.35 5.09 1xx9B1 LEU 53 HB2 0.14 -0.02 0.03 -0.04 1.64 1.75 1xx9B1 LEU 53 HB3 0.14 -0.01 0.13 -0.04 1.64 1.85 1xx9B1 LEU 53 HG 0.13 0.03 0.05 -0.04 1.64 1.81 1xx9B1 LEU 53 HD13 0.22 0.04 0.01 -0.04 0.93 1.17 1xx9B1 LEU 53 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.89 1xx9B1 THR 54 H 0.16 0.51 0.33 -0.55 8.28 8.73 1xx9B1 THR 54 HA 0.11 0.25 0.63 -0.75 4.39 4.63 1xx9B1 THR 54 HB 0.17 0.07 -0.23 -0.04 4.32 4.29 1xx9B1 THR 54 HG23 0.33 0.01 -0.33 -0.04 1.22 1.19 1xx9B1 ALA 55 H -0.00 0.22 0.18 -0.55 8.40 8.25 1xx9B1 ALA 55 HA -0.02 0.24 0.78 -0.75 4.34 4.58 1xx9B1 ALA 55 HB3 -0.15 0.01 0.09 -0.04 1.41 1.31 1xx9B1 ALA 56 H -0.15 0.14 -0.21 -0.55 8.40 7.63 1xx9B1 ALA 56 HA 0.03 0.14 0.21 -0.75 4.34 3.96 1xx9B1 ALA 56 HB3 -0.78 0.04 -0.00 -0.04 1.41 0.63 1xx9B1 HIS 57 H -0.07 0.05 -0.17 -0.55 8.41 7.67 1xx9B1 HIS 57 HA 0.01 0.13 0.23 -0.75 4.63 4.25 1xx9B1 HIS 57 HB2 -0.01 0.05 0.09 -0.04 3.26 3.35 1xx9B1 HIS 57 HB3 0.04 -0.11 0.08 -0.04 3.20 3.17 1xx9B1 HIS 57 HD2 -0.03 0.03 -0.21 -0.04 6.97 6.72 1xx9B1 HIS 57 HE1 0.01 0.12 0.19 -0.04 7.75 8.02 1xx9B1 CYS 58 H -0.51 0.28 -0.72 -0.55 8.50 7.01 1xx9B1 CYS 58 HA -0.37 0.05 0.31 -0.75 4.58 3.82 1xx9B1 CYS 58 HB2 -1.05 0.21 -0.02 -0.04 2.97 2.06 1xx9B1 CYS 58 HB3 -0.88 -0.00 -0.12 -0.04 2.97 1.93 1xx9B1 PHE 59 H -0.03 0.47 -0.35 -0.55 8.34 7.87 1xx9B1 PHE 59 HA 0.03 0.18 0.71 -0.75 4.62 4.78 1xx9B1 PHE 59 HB2 0.03 0.07 0.03 -0.04 3.15 3.24 1xx9B1 PHE 59 HB3 0.03 0.01 0.07 -0.04 3.06 3.14 1xx9B1 PHE 59 HD2 -0.02 0.08 -0.11 -0.04 7.28 7.19 1xx9B1 PHE 59 HE2 -0.01 -0.01 -0.24 -0.04 7.38 7.08 1xx9B1 PHE 59 HZ 0.01 -0.01 -0.23 -0.04 7.32 7.06 1xx9B1 TYR 59 H 0.18 0.36 -0.49 -0.55 8.29 7.79 1xx9B1 TYR 59 HA 0.11 0.04 0.31 -0.75 4.56 4.26 1xx9B1 TYR 59 HB2 0.08 0.14 0.12 -0.04 3.06 3.35 1xx9B1 TYR 59 HB3 0.04 -0.06 0.08 -0.04 2.98 2.99 1xx9B1 TYR 59 HD2 0.05 0.02 0.04 -0.04 7.15 7.23 1xx9B1 TYR 59 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 1xx9B1 GLY 59 H 0.07 0.14 -0.19 -0.55 8.43 7.90 1xx9B1 GLY 59 HA2 -0.07 0.19 0.71 -0.51 4.01 4.33 1xx9B1 GLY 59 HA3 -0.09 -0.01 0.31 -0.51 4.01 3.72 1xx9B1 VAL 59 H 0.13 0.57 -0.60 -0.55 8.24 7.79 1xx9B1 VAL 59 HA 0.06 0.17 0.97 -0.75 4.13 4.58 1xx9B1 VAL 59 HB 0.24 0.07 0.07 -0.04 2.12 2.46 1xx9B1 VAL 59 HG13 0.12 -0.06 -0.20 -0.04 0.97 0.78 1xx9B1 VAL 59 HG23 0.13 -0.01 -0.27 -0.04 0.95 0.75 1xx9B1 GLU 60 H 0.04 0.21 -0.03 -0.55 8.60 8.28 1xx9B1 GLU 60 HA 0.05 0.21 0.71 -0.75 4.29 4.51 1xx9B1 GLU 60 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 1xx9B1 GLU 60 HB3 0.03 0.00 0.19 -0.04 1.99 2.17 1xx9B1 GLU 60 HG2 0.04 0.00 -0.22 -0.04 2.34 2.12 1xx9B1 GLU 60 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 1xx9B1 SER 61 H 0.04 0.15 -0.54 -0.55 8.46 7.55 1xx9B1 SER 61 HA 0.01 0.18 0.47 -0.75 4.49 4.40 1xx9B1 SER 61 HB2 0.01 0.23 0.04 -0.04 3.95 4.20 1xx9B1 SER 61 HB3 0.02 -0.05 -0.05 -0.04 3.93 3.80 1xx9B1 PRO 62 HA 0.01 0.06 0.36 -0.51 4.44 4.36 1xx9B1 PRO 62 HB2 -0.03 0.13 -0.16 -0.04 2.28 2.18 1xx9B1 PRO 62 HB3 -0.05 -0.07 -0.06 -0.04 2.02 1.79 1xx9B1 PRO 62 HG2 -0.01 0.12 -0.06 -0.04 2.03 2.04 1xx9B1 PRO 62 HG3 -0.02 0.13 -0.02 -0.04 2.03 2.08 1xx9B1 PRO 62 HD2 0.00 0.12 0.18 -0.04 3.68 3.95 1xx9B1 PRO 62 HD3 -0.01 0.13 0.09 -0.04 3.65 3.82 1xx9B1 LYS 63 H 0.01 -0.00 -0.78 -0.55 8.42 7.09 1xx9B1 LYS 63 HA 0.01 0.15 0.49 -0.75 4.32 4.22 1xx9B1 LYS 63 HB2 0.01 0.00 0.05 -0.04 1.87 1.89 1xx9B1 LYS 63 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.73 1xx9B1 LYS 63 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1xx9B1 LYS 63 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 1xx9B1 LYS 63 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 1xx9B1 LYS 63 HD3 0.02 -0.02 0.03 -0.04 1.68 1.66 1xx9B1 LYS 63 HE2 0.03 -0.02 0.06 -0.04 2.99 3.02 1xx9B1 LYS 63 HE3 0.02 0.07 0.26 -0.04 2.99 3.30 1xx9B1 ILE 64 H 0.02 0.29 -0.16 -0.55 8.25 7.85 1xx9B1 ILE 64 HA -0.01 0.16 0.57 -0.75 4.18 4.15 1xx9B1 ILE 64 HB 0.01 -0.15 0.13 -0.04 1.89 1.84 1xx9B1 ILE 64 HG12 0.04 0.22 0.05 -0.04 1.49 1.75 1xx9B1 ILE 64 HG13 0.04 0.03 -0.38 -0.04 1.21 0.86 1xx9B1 ILE 64 HG23 0.01 0.00 -0.03 -0.04 0.93 0.88 1xx9B1 ILE 64 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 1xx9B1 LEU 65 H 0.01 0.24 -0.53 -0.55 8.37 7.55 1xx9B1 LEU 65 HA 0.02 0.43 0.97 -0.75 4.35 5.02 1xx9B1 LEU 65 HB2 0.04 0.11 0.06 -0.04 1.64 1.81 1xx9B1 LEU 65 HB3 0.08 -0.05 -0.07 -0.04 1.64 1.56 1xx9B1 LEU 65 HG 0.11 -0.08 -0.15 -0.04 1.64 1.47 1xx9B1 LEU 65 HD13 0.20 -0.02 -0.12 -0.04 0.93 0.95 1xx9B1 LEU 65 HD23 0.17 0.03 -0.16 -0.04 0.89 0.89 1xx9B1 ARG 66 H -0.01 0.37 0.28 -0.55 8.46 8.55 1xx9B1 ARG 66 HA -0.26 0.22 0.77 -0.75 4.34 4.31 1xx9B1 ARG 66 HB2 -0.24 -0.08 0.01 -0.04 1.90 1.55 1xx9B1 ARG 66 HB3 -1.27 0.02 -0.08 -0.04 1.80 0.43 1xx9B1 ARG 66 HG2 -0.27 0.02 -1.17 -0.04 1.67 0.22 1xx9B1 ARG 66 HG3 -0.24 -0.04 -0.30 -0.04 1.67 1.05 1xx9B1 ARG 66 HD2 -1.71 0.00 -0.12 -0.04 3.22 1.36 1xx9B1 ARG 66 HD3 -0.38 0.02 -0.16 -0.04 3.22 2.66 1xx9B1 VAL 67 H -0.02 0.64 0.21 -0.55 8.24 8.51 1xx9B1 VAL 67 HA 0.10 0.20 0.94 -0.75 4.13 4.62 1xx9B1 VAL 67 HB 0.21 -0.03 0.07 -0.04 2.12 2.34 1xx9B1 VAL 67 HG13 0.19 -0.01 -0.28 -0.04 0.97 0.83 1xx9B1 VAL 67 HG23 0.10 -0.00 -0.24 -0.04 0.95 0.77 1xx9B1 TYR 68 H 0.24 0.49 0.25 -0.55 8.29 8.72 1xx9B1 TYR 68 HA 0.10 0.15 1.05 -0.75 4.56 5.11 1xx9B1 TYR 68 HB2 -0.07 -0.02 0.15 -0.04 3.06 3.08 1xx9B1 TYR 68 HB3 -0.03 0.07 -0.02 -0.04 2.98 2.96 1xx9B1 TYR 68 HD2 -0.18 0.14 -0.06 -0.04 7.15 7.02 1xx9B1 TYR 68 HE2 -0.23 0.03 -0.24 -0.04 6.85 6.36 1xx9B1 SER 69 H 0.21 0.18 0.13 -0.55 8.46 8.44 1xx9B1 SER 69 HA 0.22 0.24 0.89 -0.75 4.49 5.09 1xx9B1 SER 69 HB2 0.22 0.05 0.09 -0.04 3.95 4.27 1xx9B1 SER 69 HB3 0.32 -0.01 -0.06 -0.04 3.93 4.14 1xx9B1 GLY 70 H 0.14 0.34 0.20 -0.55 8.43 8.56 1xx9B1 GLY 70 HA2 0.08 0.16 0.39 -0.51 4.01 4.13 1xx9B1 GLY 70 HA3 0.09 -0.08 0.31 -0.51 4.01 3.82 1xx9B1 ILE 71 H 0.18 0.17 -0.37 -0.55 8.25 7.69 1xx9B1 ILE 71 HA 0.09 0.13 0.86 -0.75 4.18 4.50 1xx9B1 ILE 71 HB 0.11 0.01 -0.14 -0.04 1.89 1.83 1xx9B1 ILE 71 HG12 0.14 0.18 -0.48 -0.04 1.49 1.29 1xx9B1 ILE 71 HG13 0.02 -0.04 -0.19 -0.04 1.21 0.96 1xx9B1 ILE 71 HG23 -0.07 -0.02 -0.36 -0.04 0.93 0.44 1xx9B1 ILE 71 HD13 0.03 0.01 -0.16 -0.04 0.88 0.73 1xx9B1 LEU 72 H 0.11 0.10 0.08 -0.55 8.37 8.12 1xx9B1 LEU 72 HA 0.23 0.19 0.83 -0.75 4.35 4.85 1xx9B1 LEU 72 HB2 0.07 -0.03 -0.04 -0.04 1.64 1.60 1xx9B1 LEU 72 HB3 0.08 -0.08 0.19 -0.04 1.64 1.79 1xx9B1 LEU 72 HG 0.09 -0.02 -0.16 -0.04 1.64 1.50 1xx9B1 LEU 72 HD13 0.06 0.03 -0.17 -0.04 0.93 0.81 1xx9B1 LEU 72 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1xx9B1 ASN 73 H 0.09 0.06 0.15 -0.55 8.53 8.29 1xx9B1 ASN 73 HA 0.20 0.35 0.71 -0.75 4.76 5.27 1xx9B1 ASN 73 HB2 0.03 -0.02 0.10 -0.04 2.88 2.95 1xx9B1 ASN 73 HB3 0.04 -0.06 0.00 -0.04 2.79 2.73 1xx9B1 ASN 73 HD21 0.03 0.04 -0.00 -0.04 7.03 7.06 1xx9B1 ASN 73 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1xx9B1 GLN 74 H 0.03 0.75 0.34 -0.55 8.47 9.05 1xx9B1 GLN 74 HA -0.30 0.09 0.38 -0.75 4.36 3.78 1xx9B1 GLN 74 HB2 -0.40 0.20 0.19 -0.04 2.15 2.10 1xx9B1 GLN 74 HB3 -0.12 -0.08 0.11 -0.04 2.02 1.89 1xx9B1 GLN 74 HG2 -0.18 0.01 -0.02 -0.04 2.40 2.17 1xx9B1 GLN 74 HG3 -0.16 -0.03 0.03 -0.04 2.39 2.19 1xx9B1 GLN 74 HE21 -1.37 -0.03 -0.06 -0.04 6.97 5.47 1xx9B1 GLN 74 HE22 -1.39 0.10 -0.01 -0.04 7.69 6.35 1xx9B1 SER 75 H -0.03 0.00 -0.30 -0.55 8.46 7.59 1xx9B1 SER 75 HA -0.06 0.18 0.43 -0.75 4.49 4.30 1xx9B1 SER 75 HB2 -0.02 0.03 0.05 -0.04 3.95 3.98 1xx9B1 SER 75 HB3 -0.02 -0.00 0.05 -0.04 3.93 3.92 1xx9B1 GLU 76 H -0.06 0.36 -0.51 -0.55 8.60 7.85 1xx9B1 GLU 76 HA -0.03 0.11 0.54 -0.75 4.29 4.15 1xx9B1 GLU 76 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.19 1xx9B1 GLU 76 HB3 -0.01 -0.10 0.06 -0.04 1.99 1.89 1xx9B1 GLU 76 HG2 -0.04 0.69 0.12 -0.04 2.34 3.07 1xx9B1 GLU 76 HG3 -0.04 0.03 -0.10 -0.04 2.34 2.20 1xx9B1 ILE 77 H -0.13 0.28 -0.67 -0.55 8.25 7.19 1xx9B1 ILE 77 HA -0.16 0.12 0.84 -0.75 4.18 4.22 1xx9B1 ILE 77 HB -0.31 0.12 0.13 -0.04 1.89 1.79 1xx9B1 ILE 77 HG12 -0.49 0.03 -0.14 -0.04 1.49 0.85 1xx9B1 ILE 77 HG13 -0.30 -0.08 -0.18 -0.04 1.21 0.61 1xx9B1 ILE 77 HG23 -0.76 -0.00 -0.20 -0.04 0.93 -0.07 1xx9B1 ILE 77 HD13 -0.86 -0.00 -0.08 -0.04 0.88 -0.10 1xx9B1 LYS 78 H -0.03 0.13 0.06 -0.55 8.42 8.02 1xx9B1 LYS 78 HA -0.03 0.26 0.83 -0.75 4.32 4.63 1xx9B1 LYS 78 HB2 -0.00 -0.01 0.00 -0.04 1.87 1.82 1xx9B1 LYS 78 HB3 -0.00 -0.17 0.16 -0.04 1.79 1.73 1xx9B1 LYS 78 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1xx9B1 LYS 78 HG3 -0.02 0.10 -0.08 -0.04 1.46 1.42 1xx9B1 LYS 78 HD2 -0.04 -0.10 -0.75 -0.04 1.69 0.76 1xx9B1 LYS 78 HD3 -0.02 -0.00 -0.16 -0.04 1.68 1.46 1xx9B1 LYS 78 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.80 1xx9B1 LYS 78 HE3 -0.03 0.13 -0.04 -0.04 2.99 3.02 1xx9B1 GLU 79 H 0.02 0.14 0.13 -0.55 8.60 8.34 1xx9B1 GLU 79 HA 0.08 0.17 0.41 -0.75 4.29 4.20 1xx9B1 GLU 79 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 1xx9B1 GLU 79 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 1xx9B1 GLU 79 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 1xx9B1 GLU 79 HG3 0.05 0.03 -0.03 -0.04 2.34 2.35 1xx9B1 ASP 80 H 0.02 -0.01 -0.20 -0.55 8.40 7.67 1xx9B1 ASP 80 HA 0.01 0.21 0.59 -0.75 4.63 4.68 1xx9B1 ASP 80 HB2 -0.01 0.02 0.11 -0.04 2.71 2.79 1xx9B1 ASP 80 HB3 0.00 -0.03 0.02 -0.04 2.70 2.65 1xx9B1 THR 81 H 0.07 0.27 -0.60 -0.55 8.28 7.48 1xx9B1 THR 81 HA 0.02 0.02 0.58 -0.75 4.39 4.26 1xx9B1 THR 81 HB 0.14 0.20 0.10 -0.04 4.32 4.72 1xx9B1 THR 81 HG23 0.15 0.05 -0.08 -0.04 1.22 1.30 1xx9B1 SER 81 H -0.05 0.05 0.17 -0.55 8.46 8.08 1xx9B1 SER 81 HA -0.41 0.11 0.50 -0.75 4.49 3.94 1xx9B1 SER 81 HB2 -0.34 0.02 0.08 -0.04 3.95 3.67 1xx9B1 SER 81 HB3 -0.18 -0.01 0.11 -0.04 3.93 3.81 1xx9B1 PHE 82 H -0.93 0.27 0.23 -0.55 8.34 7.36 1xx9B1 PHE 82 HA -0.53 0.09 0.65 -0.75 4.62 4.08 1xx9B1 PHE 82 HB2 -0.82 0.03 -0.07 -0.04 3.15 2.25 1xx9B1 PHE 82 HB3 -1.56 0.06 -0.27 -0.04 3.06 1.26 1xx9B1 PHE 82 HD2 -0.17 0.08 -0.48 -0.04 7.28 6.67 1xx9B1 PHE 82 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.22 1xx9B1 PHE 82 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.15 1xx9B1 PHE 83 H 0.05 0.73 0.33 -0.55 8.34 8.89 1xx9B1 PHE 83 HA -0.01 0.13 0.94 -0.75 4.62 4.91 1xx9B1 PHE 83 HB2 0.00 -0.05 0.07 -0.04 3.15 3.14 1xx9B1 PHE 83 HB3 -0.02 0.03 0.04 -0.04 3.06 3.07 1xx9B1 PHE 83 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.07 1xx9B1 PHE 83 HE2 0.02 0.08 -0.19 -0.04 7.38 7.24 1xx9B1 PHE 83 HZ 0.03 -0.08 -0.05 -0.04 7.32 7.18 1xx9B1 GLY 84 H 0.15 0.07 0.20 -0.55 8.43 8.30 1xx9B1 GLY 84 HA2 0.12 0.28 0.72 -0.51 4.01 4.62 1xx9B1 GLY 84 HA3 0.10 0.05 0.34 -0.51 4.01 3.99 1xx9B1 VAL 85 H 0.03 0.38 0.15 -0.55 8.24 8.24 1xx9B1 VAL 85 HA -0.03 0.09 0.79 -0.75 4.13 4.23 1xx9B1 VAL 85 HB -0.00 0.23 0.12 -0.04 2.12 2.43 1xx9B1 VAL 85 HG13 -0.06 -0.03 -0.30 -0.04 0.97 0.54 1xx9B1 VAL 85 HG23 0.03 0.00 -0.22 -0.04 0.95 0.73 1xx9B1 GLN 86 H -0.10 0.75 0.31 -0.55 8.47 8.89 1xx9B1 GLN 86 HA -0.04 0.06 0.56 -0.75 4.36 4.18 1xx9B1 GLN 86 HB2 -0.10 -0.02 -0.15 -0.04 2.15 1.83 1xx9B1 GLN 86 HB3 -0.14 0.05 0.03 -0.04 2.02 1.92 1xx9B1 GLN 86 HG2 -0.06 -0.03 -0.15 -0.04 2.40 2.13 1xx9B1 GLN 86 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.29 1xx9B1 GLN 86 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 1xx9B1 GLN 86 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.54 1xx9B1 GLU 87 H -0.09 0.29 0.19 -0.55 8.60 8.44 1xx9B1 GLU 87 HA -0.04 0.11 0.50 -0.75 4.29 4.10 1xx9B1 GLU 87 HB2 -0.00 0.03 -0.04 -0.04 2.09 2.03 1xx9B1 GLU 87 HB3 -0.02 0.15 -0.08 -0.04 1.99 2.00 1xx9B1 GLU 87 HG2 -0.04 0.01 -0.17 -0.04 2.34 2.10 1xx9B1 GLU 87 HG3 -0.00 -0.10 -0.02 -0.04 2.34 2.17 1xx9B1 ILE 88 H -0.06 0.20 0.10 -0.55 8.25 7.95 1xx9B1 ILE 88 HA -0.17 0.19 0.81 -0.75 4.18 4.26 1xx9B1 ILE 88 HB -0.13 0.02 0.12 -0.04 1.89 1.86 1xx9B1 ILE 88 HG12 -0.30 0.02 -0.16 -0.04 1.49 1.01 1xx9B1 ILE 88 HG13 -0.12 -0.06 -0.06 -0.04 1.21 0.93 1xx9B1 ILE 88 HG23 -0.59 0.00 -0.17 -0.04 0.93 0.14 1xx9B1 ILE 88 HD13 -0.19 0.01 -0.13 -0.04 0.88 0.54 1xx9B1 ILE 89 H 0.02 0.82 0.31 -0.55 8.25 8.85 1xx9B1 ILE 89 HA 0.08 0.15 0.85 -0.75 4.18 4.51 1xx9B1 ILE 89 HB 0.12 -0.07 0.18 -0.04 1.89 2.08 1xx9B1 ILE 89 HG12 0.07 0.04 -0.16 -0.04 1.49 1.40 1xx9B1 ILE 89 HG13 0.11 0.00 -0.31 -0.04 1.21 0.98 1xx9B1 ILE 89 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1xx9B1 ILE 89 HD13 0.21 0.00 -0.11 -0.04 0.88 0.95 1xx9B1 ILE 90 H 0.13 0.27 0.12 -0.55 8.25 8.21 1xx9B1 ILE 90 HA 0.16 0.12 1.01 -0.75 4.18 4.71 1xx9B1 ILE 90 HB 0.11 0.04 0.05 -0.04 1.89 2.04 1xx9B1 ILE 90 HG12 0.04 -0.05 -0.10 -0.04 1.49 1.34 1xx9B1 ILE 90 HG13 0.01 -0.07 -0.39 -0.04 1.21 0.72 1xx9B1 ILE 90 HG23 0.10 0.04 -0.12 -0.04 0.93 0.90 1xx9B1 ILE 90 HD13 0.10 0.02 -0.09 -0.04 0.88 0.86 1xx9B1 HIS 91 H 0.08 0.41 0.29 -0.55 8.41 8.65 1xx9B1 HIS 91 HA 0.06 -0.01 0.42 -0.75 4.63 4.34 1xx9B1 HIS 91 HB2 -0.81 0.11 0.20 -0.04 3.26 2.72 1xx9B1 HIS 91 HB3 -0.19 0.06 0.24 -0.04 3.20 3.26 1xx9B1 HIS 91 HD2 -2.17 0.02 -0.00 -0.04 6.97 4.78 1xx9B1 HIS 91 HE1 -0.04 0.06 -0.01 -0.04 7.75 7.72 1xx9B1 ASP 92 H -0.10 0.11 0.24 -0.55 8.40 8.10 1xx9B1 ASP 92 HA 0.06 0.16 0.40 -0.75 4.63 4.49 1xx9B1 ASP 92 HB2 -0.06 -0.07 0.14 -0.04 2.71 2.68 1xx9B1 ASP 92 HB3 -0.00 0.03 0.06 -0.04 2.70 2.74 1xx9B1 GLN 93 H 0.24 -0.03 -0.43 -0.55 8.47 7.71 1xx9B1 GLN 93 HA -0.10 0.26 0.85 -0.75 4.36 4.63 1xx9B1 GLN 93 HB2 0.02 -0.09 0.03 -0.04 2.15 2.07 1xx9B1 GLN 93 HB3 -0.91 -0.02 0.02 -0.04 2.02 1.07 1xx9B1 GLN 93 HG2 -0.29 0.03 0.07 -0.04 2.40 2.17 1xx9B1 GLN 93 HG3 -0.12 0.03 -0.03 -0.04 2.39 2.23 1xx9B1 GLN 93 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1xx9B1 GLN 93 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.62 1xx9B1 TYR 94 H 0.19 0.53 -0.23 -0.55 8.29 8.23 1xx9B1 TYR 94 HA 0.03 0.04 0.52 -0.75 4.56 4.40 1xx9B1 TYR 94 HB2 0.04 0.11 0.15 -0.04 3.06 3.32 1xx9B1 TYR 94 HB3 0.05 0.15 0.06 -0.04 2.98 3.20 1xx9B1 TYR 94 HD2 0.05 0.12 -0.33 -0.04 7.15 6.95 1xx9B1 TYR 94 HE2 0.01 0.01 -0.32 -0.04 6.85 6.51 1xx9B1 LYS 95 H -0.92 -0.04 0.08 -0.55 8.42 6.98 1xx9B1 LYS 95 HA -0.43 0.18 0.61 -0.75 4.32 3.92 1xx9B1 LYS 95 HB2 -0.19 0.14 -0.29 -0.04 1.87 1.49 1xx9B1 LYS 95 HB3 -0.23 -0.05 -0.00 -0.04 1.79 1.46 1xx9B1 LYS 95 HG2 -0.18 -0.05 -0.14 -0.04 1.46 1.04 1xx9B1 LYS 95 HG3 -0.14 0.04 0.04 -0.04 1.46 1.35 1xx9B1 LYS 95 HD2 -0.09 0.04 -0.05 -0.04 1.69 1.55 1xx9B1 LYS 95 HD3 -0.10 -0.02 -0.06 -0.04 1.68 1.46 1xx9B1 LYS 95 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.78 1xx9B1 LYS 95 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1xx9B1 MET 96 H -0.48 0.21 0.10 -0.55 8.47 7.76 1xx9B1 MET 96 HA -0.27 0.14 0.70 -0.75 4.52 4.33 1xx9B1 MET 96 HB2 -0.20 0.03 -0.13 -0.04 2.15 1.81 1xx9B1 MET 96 HB3 -0.20 -0.12 -0.07 -0.04 2.03 1.60 1xx9B1 MET 96 HG2 -0.20 -0.04 0.11 -0.04 2.63 2.46 1xx9B1 MET 96 HG3 -0.20 0.18 -0.04 -0.04 2.56 2.47 1xx9B1 MET 96 HE3 -0.16 -0.01 0.00 -0.04 2.10 1.89 1xx9B1 ALA 97 H 0.05 0.21 0.09 -0.55 8.40 8.20 1xx9B1 ALA 97 HA 0.24 0.03 0.29 -0.75 4.34 4.15 1xx9B1 ALA 97 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 1xx9B1 GLU 98 H -0.47 0.10 -0.14 -0.55 8.60 7.54 1xx9B1 GLU 98 HA -1.12 0.04 0.27 -0.75 4.29 2.73 1xx9B1 GLU 98 HB2 -0.47 0.01 -0.01 -0.04 2.09 1.58 1xx9B1 GLU 98 HB3 -0.77 0.06 0.03 -0.04 1.99 1.27 1xx9B1 GLU 98 HG2 -0.91 0.06 -0.01 -0.04 2.34 1.44 1xx9B1 GLU 98 HG3 -2.09 -0.01 -0.01 -0.04 2.34 0.18 1xx9B1 SER 99 H -0.13 0.52 -0.37 -0.55 8.46 7.92 1xx9B1 SER 99 HA -0.02 0.12 0.72 -0.75 4.49 4.55 1xx9B1 SER 99 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1xx9B1 SER 99 HB3 0.04 -0.03 0.12 -0.04 3.93 4.02 1xx9B1 GLY 100 H 0.05 0.78 -0.01 -0.55 8.43 8.70 1xx9B1 GLY 100 HA2 0.06 -0.02 0.28 -0.51 4.01 3.82 1xx9B1 GLY 100 HA3 -0.13 0.11 0.70 -0.51 4.01 4.19 1xx9B1 TYR 101 H -0.23 0.16 0.10 -0.55 8.29 7.77 1xx9B1 TYR 101 HA -0.28 0.03 0.26 -0.75 4.56 3.82 1xx9B1 TYR 101 HB2 0.09 0.20 -0.04 -0.04 3.06 3.28 1xx9B1 TYR 101 HB3 -0.13 -0.09 -0.01 -0.04 2.98 2.72 1xx9B1 TYR 101 HD2 -0.21 0.02 -0.24 -0.04 7.15 6.68 1xx9B1 TYR 101 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1xx9B1 ASP 102 H 0.03 0.06 -0.46 -0.55 8.40 7.48 1xx9B1 ASP 102 HA -0.19 0.09 0.52 -0.75 4.63 4.29 1xx9B1 ASP 102 HB2 0.18 0.08 0.03 -0.04 2.71 2.97 1xx9B1 ASP 102 HB3 0.09 0.04 0.17 -0.04 2.70 2.96 1xx9B1 ILE 103 H -0.28 0.64 0.12 -0.55 8.25 8.18 1xx9B1 ILE 103 HA -0.10 0.33 0.95 -0.75 4.18 4.61 1xx9B1 ILE 103 HB -0.54 -0.04 -0.25 -0.04 1.89 1.03 1xx9B1 ILE 103 HG12 0.09 0.03 -0.14 -0.04 1.49 1.43 1xx9B1 ILE 103 HG13 -0.01 0.09 0.12 -0.04 1.21 1.37 1xx9B1 ILE 103 HG23 -0.98 -0.00 -0.10 -0.04 0.93 -0.19 1xx9B1 ILE 103 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1xx9B1 ALA 104 H 0.09 0.58 0.30 -0.55 8.40 8.82 1xx9B1 ALA 104 HA 0.27 0.17 0.84 -0.75 4.34 4.87 1xx9B1 ALA 104 HB3 0.11 -0.01 -0.28 -0.04 1.41 1.19 1xx9B1 LEU 105 H 0.22 0.81 0.37 -0.55 8.37 9.22 1xx9B1 LEU 105 HA 0.22 0.32 1.10 -0.75 4.35 5.23 1xx9B1 LEU 105 HB2 0.09 -0.02 0.08 -0.04 1.64 1.75 1xx9B1 LEU 105 HB3 0.30 0.04 -0.09 -0.04 1.64 1.86 1xx9B1 LEU 105 HG 0.19 -0.07 -0.26 -0.04 1.64 1.46 1xx9B1 LEU 105 HD13 -0.62 -0.00 -0.10 -0.04 0.93 0.17 1xx9B1 LEU 105 HD23 0.09 0.04 -0.07 -0.04 0.89 0.91 1xx9B1 LEU 106 H 0.23 0.56 0.30 -0.55 8.37 8.92 1xx9B1 LEU 106 HA 0.00 0.28 1.05 -0.75 4.35 4.93 1xx9B1 LEU 106 HB2 0.08 -0.10 0.11 -0.04 1.64 1.69 1xx9B1 LEU 106 HB3 0.00 0.02 -0.11 -0.04 1.64 1.51 1xx9B1 LEU 106 HG 0.12 -0.00 -0.32 -0.04 1.64 1.40 1xx9B1 LEU 106 HD13 0.21 -0.00 -0.21 -0.04 0.93 0.89 1xx9B1 LEU 106 HD23 -0.31 0.05 -0.21 -0.04 0.89 0.38 1xx9B1 LYS 107 H -0.08 0.54 0.24 -0.55 8.42 8.57 1xx9B1 LYS 107 HA -1.20 0.29 0.87 -0.75 4.32 3.52 1xx9B1 LYS 107 HB2 -0.33 0.01 0.08 -0.04 1.87 1.59 1xx9B1 LYS 107 HB3 -0.26 -0.20 0.22 -0.04 1.79 1.51 1xx9B1 LYS 107 HG2 -0.68 0.15 -0.08 -0.04 1.46 0.81 1xx9B1 LYS 107 HG3 -1.45 0.03 0.03 -0.04 1.46 0.04 1xx9B1 LYS 107 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 1xx9B1 LYS 107 HD3 -0.18 -0.08 -0.08 -0.04 1.68 1.30 1xx9B1 LYS 107 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.81 1xx9B1 LYS 107 HE3 -0.18 0.03 -0.04 -0.04 2.99 2.75 1xx9B1 LEU 108 H -0.51 0.72 0.25 -0.55 8.37 8.28 1xx9B1 LEU 108 HA -0.12 0.04 0.63 -0.75 4.35 4.14 1xx9B1 LEU 108 HB2 -0.31 0.03 0.18 -0.04 1.64 1.49 1xx9B1 LEU 108 HB3 -0.16 -0.02 0.08 -0.04 1.64 1.50 1xx9B1 LEU 108 HG -0.21 0.06 -0.28 -0.04 1.64 1.17 1xx9B1 LEU 108 HD13 -0.47 -0.01 -0.13 -0.04 0.93 0.29 1xx9B1 LEU 108 HD23 -0.02 -0.03 -0.23 -0.04 0.89 0.57 1xx9B1 GLU 109 H -0.03 0.77 0.23 -0.55 8.60 9.02 1xx9B1 GLU 109 HA -0.07 0.02 0.32 -0.75 4.29 3.81 1xx9B1 GLU 109 HB2 0.01 -0.03 -0.21 -0.04 2.09 1.82 1xx9B1 GLU 109 HB3 0.03 -0.11 0.07 -0.04 1.99 1.94 1xx9B1 GLU 109 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1xx9B1 GLU 109 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.27 1xx9B1 THR 110 H 0.06 0.04 -0.07 -0.55 8.28 7.76 1xx9B1 THR 110 HA -0.02 0.24 0.92 -0.75 4.39 4.78 1xx9B1 THR 110 HB 0.07 -0.02 0.14 -0.04 4.32 4.47 1xx9B1 THR 110 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1xx9B1 THR 111 H 0.01 0.09 0.12 -0.55 8.28 7.95 1xx9B1 THR 111 HA -0.16 0.29 0.81 -0.75 4.39 4.58 1xx9B1 THR 111 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 1xx9B1 THR 111 HG23 -0.08 -0.03 -0.19 -0.04 1.22 0.88 1xx9B1 VAL 112 H -0.16 0.83 0.38 -0.55 8.24 8.75 1xx9B1 VAL 112 HA 0.13 0.06 0.63 -0.75 4.13 4.19 1xx9B1 VAL 112 HB 0.09 -0.00 0.12 -0.04 2.12 2.28 1xx9B1 VAL 112 HG13 0.25 -0.02 -0.36 -0.04 0.97 0.79 1xx9B1 VAL 112 HG23 -0.71 0.02 -0.03 -0.04 0.95 0.19 1xx9B1 ASN 113 H 0.20 0.16 0.12 -0.55 8.53 8.46 1xx9B1 ASN 113 HA -0.02 0.07 0.68 -0.75 4.76 4.73 1xx9B1 ASN 113 HB2 0.10 -0.02 0.16 -0.04 2.88 3.07 1xx9B1 ASN 113 HB3 0.06 0.04 0.01 -0.04 2.79 2.86 1xx9B1 ASN 113 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1xx9B1 ASN 113 HD22 0.06 0.01 0.02 -0.04 7.74 7.80 1xx9B1 TYR 114 H -0.04 0.10 0.16 -0.55 8.29 7.96 1xx9B1 TYR 114 HA 0.06 0.44 0.58 -0.75 4.56 4.89 1xx9B1 TYR 114 HB2 0.04 -0.09 0.15 -0.04 3.06 3.12 1xx9B1 TYR 114 HB3 0.05 0.02 0.08 -0.04 2.98 3.09 1xx9B1 TYR 114 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.00 1xx9B1 TYR 114 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 1xx9B1 THR 115 H 0.14 0.54 0.34 -0.55 8.28 8.75 1xx9B1 THR 115 HA 0.08 0.15 0.59 -0.75 4.39 4.46 1xx9B1 THR 115 HB 0.05 -0.07 0.18 -0.04 4.32 4.44 1xx9B1 THR 115 HG23 0.08 0.10 -0.28 -0.04 1.22 1.09 1xx9B1 ASP 116 H 0.03 0.18 0.14 -0.55 8.40 8.20 1xx9B1 ASP 116 HA 0.01 0.14 0.38 -0.75 4.63 4.41 1xx9B1 ASP 116 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.70 1xx9B1 ASP 116 HB3 -0.03 0.08 0.11 -0.04 2.70 2.82 1xx9B1 SER 117 H 0.03 -0.02 -0.45 -0.55 8.46 7.48 1xx9B1 SER 117 HA -0.02 0.19 0.89 -0.75 4.49 4.79 1xx9B1 SER 117 HB2 0.04 0.04 -0.02 -0.04 3.95 3.97 1xx9B1 SER 117 HB3 0.03 -0.00 0.15 -0.04 3.93 4.06 1xx9B1 GLN 118 H 0.06 0.20 -0.25 -0.55 8.47 7.94 1xx9B1 GLN 118 HA 0.09 0.38 0.90 -0.75 4.36 4.98 1xx9B1 GLN 118 HB2 0.16 0.02 0.17 -0.04 2.15 2.46 1xx9B1 GLN 118 HB3 0.18 0.01 -0.03 -0.04 2.02 2.14 1xx9B1 GLN 118 HG2 0.17 -0.02 -0.12 -0.04 2.40 2.39 1xx9B1 GLN 118 HG3 0.11 -0.14 -0.52 -0.04 2.39 1.80 1xx9B1 GLN 118 HE21 0.20 -0.13 0.04 -0.04 6.97 7.04 1xx9B1 GLN 118 HE22 0.20 0.29 0.04 -0.04 7.69 8.18 1xx9B1 ARG 119 H 0.06 0.49 -0.06 -0.55 8.46 8.40 1xx9B1 ARG 119 HA -0.48 0.13 0.80 -0.75 4.34 4.03 1xx9B1 ARG 119 HB2 0.08 -0.06 -0.16 -0.04 1.90 1.72 1xx9B1 ARG 119 HB3 -0.10 0.09 -0.00 -0.04 1.80 1.75 1xx9B1 ARG 119 HG2 -0.03 -0.03 -0.06 -0.04 1.67 1.50 1xx9B1 ARG 119 HG3 0.02 0.14 -0.33 -0.04 1.67 1.45 1xx9B1 ARG 119 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.10 1xx9B1 ARG 119 HD3 0.03 -0.06 -0.16 -0.04 3.22 2.99 1xx9B1 PRO 121 HA 0.02 0.25 0.53 -0.51 4.44 4.73 1xx9B1 PRO 121 HB2 -0.03 0.17 -0.23 -0.04 2.28 2.15 1xx9B1 PRO 121 HB3 -0.05 -0.10 -0.33 -0.04 2.02 1.50 1xx9B1 PRO 121 HG2 -0.12 0.03 -0.04 -0.04 2.03 1.86 1xx9B1 PRO 121 HG3 -0.12 -0.01 -0.07 -0.04 2.03 1.79 1xx9B1 PRO 121 HD2 -0.52 0.08 0.15 -0.04 3.68 3.35 1xx9B1 PRO 121 HD3 -1.74 0.11 0.04 -0.04 3.65 2.02 1xx9B1 ILE 122 H -0.08 0.52 0.30 -0.55 8.25 8.45 1xx9B1 ILE 122 HA -0.55 0.09 0.70 -0.75 4.18 3.66 1xx9B1 ILE 122 HB -1.91 -0.06 0.02 -0.04 1.89 -0.11 1xx9B1 ILE 122 HG12 -0.45 0.22 -0.25 -0.04 1.49 0.97 1xx9B1 ILE 122 HG13 -1.09 -0.02 -0.12 -0.04 1.21 -0.06 1xx9B1 ILE 122 HG23 -0.23 0.05 -0.06 -0.04 0.93 0.65 1xx9B1 ILE 122 HD13 -0.65 -0.04 -0.33 -0.04 0.88 -0.18 1xx9B1 CYS 123 H -0.29 0.29 0.19 -0.55 8.50 8.15 1xx9B1 CYS 123 HA -0.06 0.07 0.60 -0.75 4.58 4.44 1xx9B1 CYS 123 HB2 -0.34 0.17 0.14 -0.04 2.97 2.90 1xx9B1 CYS 123 HB3 -0.02 0.06 0.05 -0.04 2.97 3.01 1xx9B1 LEU 124 H 0.04 0.10 0.18 -0.55 8.37 8.15 1xx9B1 LEU 124 HA 0.06 0.08 0.60 -0.75 4.35 4.33 1xx9B1 LEU 124 HB2 0.06 -0.04 0.10 -0.04 1.64 1.72 1xx9B1 LEU 124 HB3 0.07 0.07 0.09 -0.04 1.64 1.82 1xx9B1 LEU 124 HG 0.03 0.05 0.05 -0.04 1.64 1.73 1xx9B1 LEU 124 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1xx9B1 LEU 124 HD23 0.07 -0.01 0.00 -0.04 0.89 0.91 1xx9B1 PRO 125 HA -0.03 0.05 0.38 -0.51 4.44 4.33 1xx9B1 PRO 125 HB2 0.05 -0.04 -0.09 -0.04 2.28 2.17 1xx9B1 PRO 125 HB3 0.05 0.05 -0.01 -0.04 2.02 2.07 1xx9B1 PRO 125 HG2 0.05 -0.06 -0.02 -0.04 2.03 1.96 1xx9B1 PRO 125 HG3 0.02 -0.01 -0.30 -0.04 2.03 1.70 1xx9B1 PRO 125 HD2 0.08 0.05 0.08 -0.04 3.68 3.84 1xx9B1 PRO 125 HD3 0.07 0.21 0.19 -0.04 3.65 4.07 1xx9B1 SER 126 H -0.09 0.15 0.12 -0.55 8.46 8.10 1xx9B1 SER 126 HA 0.03 0.10 0.59 -0.75 4.49 4.45 1xx9B1 SER 126 HB2 -0.01 0.08 0.12 -0.04 3.95 4.10 1xx9B1 SER 126 HB3 -0.02 0.06 0.19 -0.04 3.93 4.12 1xx9B1 LYS 127 H 0.03 0.20 0.14 -0.55 8.42 8.23 1xx9B1 LYS 127 HA 0.03 0.08 0.25 -0.75 4.32 3.93 1xx9B1 LYS 127 HB2 0.03 0.01 0.12 -0.04 1.87 2.00 1xx9B1 LYS 127 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 1xx9B1 LYS 127 HG2 0.02 -0.01 0.09 -0.04 1.46 1.52 1xx9B1 LYS 127 HG3 0.03 0.06 0.11 -0.04 1.46 1.61 1xx9B1 LYS 127 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1xx9B1 LYS 127 HD3 0.03 -0.05 0.01 -0.04 1.68 1.64 1xx9B1 LYS 127 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1xx9B1 LYS 127 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1xx9B1 GLY 128 H 0.01 -0.10 -1.13 -0.55 8.43 6.67 1xx9B1 GLY 128 HA2 0.00 0.08 0.19 -0.51 4.01 3.78 1xx9B1 GLY 128 HA3 -0.00 0.00 0.09 -0.51 4.01 3.60 1xx9B1 TYR 133 HA -0.17 -0.09 0.21 -0.75 4.56 3.75 1xx9B1 TYR 133 HB2 -0.09 0.01 -0.01 -0.04 3.06 2.92 1xx9B1 TYR 133 HB3 -0.06 -0.07 -0.15 -0.04 2.98 2.66 1xx9B1 TYR 133 HD2 -0.11 -0.03 -0.06 -0.04 7.15 6.91 1xx9B1 TYR 133 HE2 -0.06 0.02 -0.08 -0.04 6.85 6.69 1xx9B1 THR 134 H 0.06 0.02 0.11 -0.55 8.28 7.92 1xx9B1 THR 134 HA -0.01 0.26 1.07 -0.75 4.39 4.96 1xx9B1 THR 134 HB 0.00 0.00 0.09 -0.04 4.32 4.37 1xx9B1 THR 134 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.07 1xx9B1 ASP 135 H 0.08 0.03 0.02 -0.55 8.40 7.99 1xx9B1 ASP 135 HA 0.10 0.25 0.91 -0.75 4.63 5.13 1xx9B1 ASP 135 HB2 0.07 0.00 0.06 -0.04 2.71 2.80 1xx9B1 ASP 135 HB3 0.03 0.02 0.35 -0.04 2.70 3.06 1xx9B1 CYS 136 H -0.03 0.30 -0.11 -0.55 8.50 8.11 1xx9B1 CYS 136 HA 0.28 0.30 1.19 -0.75 4.58 5.60 1xx9B1 CYS 136 HB2 -0.09 0.22 0.04 -0.04 2.97 3.10 1xx9B1 CYS 136 HB3 -0.05 0.04 -0.17 -0.04 2.97 2.74 1xx9B1 TRP 137 H 0.50 0.85 0.33 -0.55 7.97 9.10 1xx9B1 TRP 137 HA 0.02 0.25 1.06 -0.75 4.62 5.20 1xx9B1 TRP 137 HB2 0.08 -0.03 -0.00 -0.04 3.23 3.25 1xx9B1 TRP 137 HB3 -0.14 -0.01 -0.08 -0.04 3.23 2.96 1xx9B1 TRP 137 HD1 0.51 0.02 -0.39 -0.04 7.22 7.32 1xx9B1 TRP 137 HE1 0.28 -0.03 -0.16 -0.04 10.20 10.25 1xx9B1 TRP 137 HE3 0.11 -0.05 -0.31 -0.04 7.59 7.30 1xx9B1 TRP 137 HZ2 0.18 -0.00 -0.06 -0.04 7.44 7.52 1xx9B1 TRP 137 HZ3 0.14 0.04 -0.19 -0.04 7.13 7.08 1xx9B1 TRP 137 HH2 0.14 0.02 -0.06 -0.04 7.19 7.24 1xx9B1 VAL 138 H 0.04 0.56 0.29 -0.55 8.24 8.58 1xx9B1 VAL 138 HA -0.05 0.25 0.95 -0.75 4.13 4.53 1xx9B1 VAL 138 HB -0.02 -0.03 -0.13 -0.04 2.12 1.90 1xx9B1 VAL 138 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 1xx9B1 VAL 138 HG23 0.16 0.00 -0.11 -0.04 0.95 0.96 1xx9B1 THR 139 H -0.16 0.34 0.26 -0.55 8.28 8.18 1xx9B1 THR 139 HA -0.28 0.28 1.08 -0.75 4.39 4.72 1xx9B1 THR 139 HB -0.67 0.04 0.13 -0.04 4.32 3.78 1xx9B1 THR 139 HG23 -1.37 -0.04 -0.20 -0.04 1.22 -0.43 1xx9B1 GLY 140 H -0.43 0.53 0.37 -0.55 8.43 8.35 1xx9B1 GLY 140 HA2 -0.43 0.07 0.42 -0.51 4.01 3.56 1xx9B1 GLY 140 HA3 -0.12 0.06 0.61 -0.51 4.01 4.06 1xx9B1 TRP 141 H 0.17 0.24 0.08 -0.55 7.97 7.92 1xx9B1 TRP 141 HA -0.07 0.18 0.72 -0.75 4.62 4.70 1xx9B1 TRP 141 HB2 -0.49 0.01 0.04 -0.04 3.23 2.75 1xx9B1 TRP 141 HB3 -0.22 0.09 0.17 -0.04 3.23 3.22 1xx9B1 TRP 141 HD1 -0.07 0.07 -0.61 -0.04 7.22 6.57 1xx9B1 TRP 141 HE1 -0.03 0.22 0.01 -0.04 10.20 10.37 1xx9B1 TRP 141 HE3 -0.06 0.01 0.01 -0.04 7.59 7.51 1xx9B1 TRP 141 HZ2 0.01 0.15 -0.22 -0.04 7.44 7.34 1xx9B1 TRP 141 HZ3 0.10 0.19 -0.17 -0.04 7.13 7.21 1xx9B1 TRP 141 HH2 0.04 0.07 -0.21 -0.04 7.19 7.05 1xx9B1 GLY 142 H 0.06 -0.02 -0.44 -0.55 8.43 7.48 1xx9B1 GLY 142 HA2 0.21 0.07 0.30 -0.51 4.01 4.09 1xx9B1 GLY 142 HA3 0.12 -0.10 -0.07 -0.51 4.01 3.45 1xx9B1 TYR 143 H 0.29 0.18 -0.06 -0.55 8.29 8.15 1xx9B1 TYR 143 HA 0.03 0.17 0.42 -0.75 4.56 4.42 1xx9B1 TYR 143 HB2 0.03 -0.19 0.07 -0.04 3.06 2.93 1xx9B1 TYR 143 HB3 0.02 0.14 0.14 -0.04 2.98 3.24 1xx9B1 TYR 143 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.06 1xx9B1 TYR 143 HE2 0.03 -0.00 -0.10 -0.04 6.85 6.74 1xx9B1 ARG 144 H 0.03 0.10 0.15 -0.55 8.46 8.19 1xx9B1 ARG 144 HA 0.05 0.49 0.52 -0.75 4.34 4.64 1xx9B1 ARG 144 HB2 0.00 -0.08 0.07 -0.04 1.90 1.86 1xx9B1 ARG 144 HB3 0.02 -0.07 0.19 -0.04 1.80 1.89 1xx9B1 ARG 144 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 1xx9B1 ARG 144 HG3 0.02 0.13 -0.03 -0.04 1.67 1.75 1xx9B1 ARG 144 HD2 -0.00 0.00 0.03 -0.04 3.22 3.20 1xx9B1 ARG 144 HD3 -0.02 -0.05 0.04 -0.04 3.22 3.15 1xx9B1 LYS 145 H 0.15 0.08 -0.29 -0.55 8.42 7.81 1xx9B1 LYS 145 HA 0.07 0.09 0.19 -0.75 4.32 3.92 1xx9B1 LYS 145 HB2 0.05 -0.08 0.12 -0.04 1.87 1.92 1xx9B1 LYS 145 HB3 0.04 0.27 0.04 -0.04 1.79 2.10 1xx9B1 LYS 145 HG2 0.02 -0.18 -0.40 -0.04 1.46 0.86 1xx9B1 LYS 145 HG3 0.04 0.07 -0.43 -0.04 1.46 1.11 1xx9B1 LYS 145 HD2 0.02 0.02 -0.07 -0.04 1.69 1.61 1xx9B1 LYS 145 HD3 0.01 0.02 -0.13 -0.04 1.68 1.54 1xx9B1 LYS 145 HE2 -0.01 -0.06 -0.13 -0.04 2.99 2.75 1xx9B1 LYS 145 HE3 0.01 0.10 -0.17 -0.04 2.99 2.89 1xx9B1 LEU 146 H 0.07 0.21 0.09 -0.55 8.37 8.19 1xx9B1 LEU 146 HA 0.17 0.07 0.79 -0.75 4.35 4.63 1xx9B1 LEU 146 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1xx9B1 LEU 146 HB3 0.06 0.06 0.07 -0.04 1.64 1.78 1xx9B1 LEU 146 HG 0.06 0.05 -0.06 -0.04 1.64 1.65 1xx9B1 LEU 146 HD13 0.06 -0.08 0.11 -0.04 0.93 0.97 1xx9B1 LEU 146 HD23 0.03 0.00 0.00 -0.04 0.89 0.89 1xx9B1 ARG 148 H 0.21 0.13 0.18 -0.55 8.46 8.42 1xx9B1 ARG 148 HA 0.12 0.03 0.34 -0.75 4.34 4.07 1xx9B1 ARG 148 HB2 0.06 0.06 -0.42 -0.04 1.90 1.55 1xx9B1 ARG 148 HB3 0.04 0.04 0.29 -0.04 1.80 2.13 1xx9B1 ARG 148 HG2 0.03 0.01 0.09 -0.04 1.67 1.76 1xx9B1 ARG 148 HG3 0.05 -0.02 0.07 -0.04 1.67 1.74 1xx9B1 ARG 148 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.12 1xx9B1 ARG 148 HD3 0.03 0.04 -0.03 -0.04 3.22 3.21 1xx9B1 ASP 149 H 0.25 -0.02 -0.19 -0.55 8.40 7.89 1xx9B1 ASP 149 HA -0.12 0.24 0.73 -0.75 4.63 4.72 1xx9B1 ASP 149 HB2 -0.04 0.02 -0.26 -0.04 2.71 2.39 1xx9B1 ASP 149 HB3 -0.27 0.02 0.05 -0.04 2.70 2.46 1xx9B1 LYS 150 H -0.52 0.23 0.15 -0.55 8.42 7.73 1xx9B1 LYS 150 HA -0.62 0.11 0.69 -0.75 4.32 3.75 1xx9B1 LYS 150 HB2 -0.12 0.03 0.06 -0.04 1.87 1.79 1xx9B1 LYS 150 HB3 -0.16 0.06 -0.17 -0.04 1.79 1.47 1xx9B1 LYS 150 HG2 -0.13 -0.07 -0.09 -0.04 1.46 1.13 1xx9B1 LYS 150 HG3 -0.15 0.03 -0.16 -0.04 1.46 1.14 1xx9B1 LYS 150 HD2 -0.05 -0.06 -0.06 -0.04 1.69 1.48 1xx9B1 LYS 150 HD3 -0.06 0.12 -0.08 -0.04 1.68 1.62 1xx9B1 LYS 150 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 1xx9B1 LYS 150 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.82 1xx9B1 ILE 151 H -0.03 0.08 0.11 -0.55 8.25 7.86 1xx9B1 ILE 151 HA 0.14 0.20 0.40 -0.75 4.18 4.17 1xx9B1 ILE 151 HB 0.14 -0.01 0.14 -0.04 1.89 2.12 1xx9B1 ILE 151 HG12 0.01 0.12 -0.49 -0.04 1.49 1.08 1xx9B1 ILE 151 HG13 0.00 0.14 0.07 -0.04 1.21 1.38 1xx9B1 ILE 151 HG23 0.01 -0.04 0.09 -0.04 0.93 0.96 1xx9B1 ILE 151 HD13 -0.10 -0.04 0.01 -0.04 0.88 0.71 1xx9B1 GLN 152 H 0.12 0.59 0.23 -0.55 8.47 8.86 1xx9B1 GLN 152 HA 0.03 0.02 0.56 -0.75 4.36 4.22 1xx9B1 GLN 152 HB2 0.11 0.06 0.06 -0.04 2.15 2.34 1xx9B1 GLN 152 HB3 0.08 -0.11 0.04 -0.04 2.02 2.00 1xx9B1 GLN 152 HG2 0.03 0.24 0.05 -0.04 2.40 2.68 1xx9B1 GLN 152 HG3 0.02 0.01 0.00 -0.04 2.39 2.38 1xx9B1 GLN 152 HE21 -0.06 -0.12 -0.04 -0.04 6.97 6.72 1xx9B1 GLN 152 HE22 -0.07 0.31 0.00 -0.04 7.69 7.89 1xx9B1 ASN 153 H 0.07 0.07 0.18 -0.55 8.53 8.31 1xx9B1 ASN 153 HA 0.07 0.13 0.66 -0.75 4.76 4.86 1xx9B1 ASN 153 HB2 0.03 0.09 0.11 -0.04 2.88 3.07 1xx9B1 ASN 153 HB3 0.05 -0.01 0.19 -0.04 2.79 2.97 1xx9B1 ASN 153 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 1xx9B1 ASN 153 HD22 0.03 0.07 -0.01 -0.04 7.74 7.79 1xx9B1 THR 154 H 0.11 0.06 0.10 -0.55 8.28 8.00 1xx9B1 THR 154 HA 0.22 0.11 0.70 -0.75 4.39 4.67 1xx9B1 THR 154 HB 0.04 -0.00 0.10 -0.04 4.32 4.42 1xx9B1 THR 154 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 1xx9B1 LEU 155 H 0.19 0.33 0.13 -0.55 8.37 8.48 1xx9B1 LEU 155 HA -1.39 0.06 0.25 -0.75 4.35 2.51 1xx9B1 LEU 155 HB2 -0.58 0.15 0.11 -0.04 1.64 1.28 1xx9B1 LEU 155 HB3 -0.16 -0.14 0.10 -0.04 1.64 1.40 1xx9B1 LEU 155 HG -0.43 0.03 -0.29 -0.04 1.64 0.91 1xx9B1 LEU 155 HD13 -1.36 -0.00 -0.01 -0.04 0.93 -0.48 1xx9B1 LEU 155 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.64 1xx9B1 GLN 156 H -0.51 0.54 0.36 -0.55 8.47 8.30 1xx9B1 GLN 156 HA -0.10 0.22 0.94 -0.75 4.36 4.67 1xx9B1 GLN 156 HB2 -0.13 0.09 0.08 -0.04 2.15 2.15 1xx9B1 GLN 156 HB3 -0.12 -0.03 -0.02 -0.04 2.02 1.80 1xx9B1 GLN 156 HG2 -0.02 0.05 -0.18 -0.04 2.40 2.21 1xx9B1 GLN 156 HG3 -0.01 -0.06 -0.06 -0.04 2.39 2.21 1xx9B1 GLN 156 HE21 0.01 -0.09 -0.16 -0.04 6.97 6.68 1xx9B1 GLN 156 HE22 0.01 0.09 -0.37 -0.04 7.69 7.38 1xx9B1 LYS 157 H 0.01 0.51 0.34 -0.55 8.42 8.73 1xx9B1 LYS 157 HA -0.12 0.30 0.93 -0.75 4.32 4.67 1xx9B1 LYS 157 HB2 0.16 -0.03 -0.02 -0.04 1.87 1.94 1xx9B1 LYS 157 HB3 0.00 -0.02 -0.22 -0.04 1.79 1.51 1xx9B1 LYS 157 HG2 0.16 0.18 -0.13 -0.04 1.46 1.63 1xx9B1 LYS 157 HG3 0.41 -0.06 -0.29 -0.04 1.46 1.48 1xx9B1 LYS 157 HD2 0.06 -0.02 -0.14 -0.04 1.69 1.55 1xx9B1 LYS 157 HD3 0.30 -0.06 -0.12 -0.04 1.68 1.77 1xx9B1 LYS 157 HE2 0.11 0.15 -0.15 -0.04 2.99 3.06 1xx9B1 LYS 157 HE3 0.26 -0.04 -0.12 -0.04 2.99 3.05 1xx9B1 ALA 158 H 0.21 0.40 0.22 -0.55 8.40 8.68 1xx9B1 ALA 158 HA 0.14 0.07 0.63 -0.75 4.34 4.43 1xx9B1 ALA 158 HB3 0.03 0.03 -0.21 -0.04 1.41 1.22 1xx9B1 LYS 159 H -0.42 0.16 0.13 -0.55 8.42 7.74 1xx9B1 LYS 159 HA -1.13 0.21 0.78 -0.75 4.32 3.43 1xx9B1 LYS 159 HB2 -2.25 -0.05 0.06 -0.04 1.87 -0.42 1xx9B1 LYS 159 HB3 -0.55 -0.01 0.12 -0.04 1.79 1.31 1xx9B1 LYS 159 HG2 -0.38 0.00 -0.18 -0.04 1.46 0.86 1xx9B1 LYS 159 HG3 -0.96 0.11 0.02 -0.04 1.46 0.58 1xx9B1 LYS 159 HD2 -0.25 -0.04 -0.03 -0.04 1.69 1.33 1xx9B1 LYS 159 HD3 -0.19 -0.02 -0.02 -0.04 1.68 1.42 1xx9B1 LYS 159 HE2 -0.09 0.06 0.02 -0.04 2.99 2.93 1xx9B1 LYS 159 HE3 -0.00 -0.07 0.06 -0.04 2.99 2.93 1xx9B1 ILE 160 H -0.34 0.63 0.26 -0.55 8.25 8.24 1xx9B1 ILE 160 HA -0.37 0.20 0.83 -0.75 4.18 4.08 1xx9B1 ILE 160 HB -0.19 -0.06 -0.20 -0.04 1.89 1.40 1xx9B1 ILE 160 HG12 -0.11 0.01 -0.62 -0.04 1.49 0.73 1xx9B1 ILE 160 HG13 -0.05 -0.09 -0.27 -0.04 1.21 0.77 1xx9B1 ILE 160 HG23 -0.21 0.06 -0.31 -0.04 0.93 0.43 1xx9B1 ILE 160 HD13 0.06 0.07 -0.45 -0.04 0.88 0.52 1xx9B1 PRO 161 HA -0.20 0.09 0.68 -0.51 4.44 4.51 1xx9B1 PRO 161 HB2 -0.19 0.12 0.08 -0.04 2.28 2.26 1xx9B1 PRO 161 HB3 -0.22 -0.00 0.10 -0.04 2.02 1.86 1xx9B1 PRO 161 HG2 -0.44 0.26 0.07 -0.04 2.03 1.87 1xx9B1 PRO 161 HG3 -0.55 -0.05 0.06 -0.04 2.03 1.46 1xx9B1 PRO 161 HD2 -1.39 0.01 0.00 -0.04 3.68 2.26 1xx9B1 PRO 161 HD3 -1.32 0.14 0.04 -0.04 3.65 2.47 1xx9B1 LEU 162 H -0.11 0.15 0.19 -0.55 8.37 8.05 1xx9B1 LEU 162 HA -0.13 0.11 0.66 -0.75 4.35 4.24 1xx9B1 LEU 162 HB2 -0.05 0.05 0.11 -0.04 1.64 1.71 1xx9B1 LEU 162 HB3 -0.06 0.00 0.04 -0.04 1.64 1.58 1xx9B1 LEU 162 HG -0.07 -0.02 -0.04 -0.04 1.64 1.47 1xx9B1 LEU 162 HD13 0.04 0.02 -0.03 -0.04 0.93 0.91 1xx9B1 LEU 162 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 1xx9B1 VAL 163 H -0.07 0.75 0.36 -0.55 8.24 8.73 1xx9B1 VAL 163 HA -0.06 0.11 0.87 -0.75 4.13 4.30 1xx9B1 VAL 163 HB -0.05 -0.01 -0.16 -0.04 2.12 1.86 1xx9B1 VAL 163 HG13 -0.03 0.02 -0.23 -0.04 0.97 0.69 1xx9B1 VAL 163 HG23 -0.08 0.00 -0.21 -0.04 0.95 0.63 1xx9B1 THR 164 H -0.04 0.13 0.12 -0.55 8.28 7.94 1xx9B1 THR 164 HA -0.04 0.17 0.50 -0.75 4.39 4.26 1xx9B1 THR 164 HB -0.02 -0.01 0.14 -0.04 4.32 4.38 1xx9B1 THR 164 HG23 -0.03 0.05 0.06 -0.04 1.22 1.26 1xx9B1 ASN 165 H -0.04 0.21 0.20 -0.55 8.53 8.35 1xx9B1 ASN 165 HA -0.01 0.11 0.35 -0.75 4.76 4.45 1xx9B1 ASN 165 HB2 -0.02 -0.06 0.18 -0.04 2.88 2.94 1xx9B1 ASN 165 HB3 0.01 0.07 -0.05 -0.04 2.79 2.78 1xx9B1 ASN 165 HD21 -0.09 0.31 -0.02 -0.04 7.03 7.19 1xx9B1 ASN 165 HD22 -0.00 -0.01 -0.20 -0.04 7.74 7.48 1xx9B1 GLU 166 H 0.00 0.09 -0.10 -0.55 8.60 8.04 1xx9B1 GLU 166 HA 0.02 0.10 0.37 -0.75 4.29 4.02 1xx9B1 GLU 166 HB2 0.00 -0.07 0.09 -0.04 2.09 2.07 1xx9B1 GLU 166 HB3 0.00 0.07 -0.06 -0.04 1.99 1.96 1xx9B1 GLU 166 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 1xx9B1 GLU 166 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 1xx9B1 GLU 167 H -0.01 0.01 -0.32 -0.55 8.60 7.75 1xx9B1 GLU 167 HA -0.00 0.06 0.34 -0.75 4.29 3.93 1xx9B1 GLU 167 HB2 -0.02 0.05 0.09 -0.04 2.09 2.16 1xx9B1 GLU 167 HB3 -0.02 0.05 -0.09 -0.04 1.99 1.89 1xx9B1 GLU 167 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1xx9B1 GLU 167 HG3 -0.02 -0.07 0.03 -0.04 2.34 2.25 1xx9B1 CYS 168 H 0.01 0.54 -0.21 -0.55 8.50 8.29 1xx9B1 CYS 168 HA 0.03 0.06 0.36 -0.75 4.58 4.28 1xx9B1 CYS 168 HB2 0.01 0.03 -0.11 -0.04 2.97 2.87 1xx9B1 CYS 168 HB3 0.04 0.05 0.02 -0.04 2.97 3.04 1xx9B1 GLN 169 H 0.05 0.74 -0.02 -0.55 8.47 8.69 1xx9B1 GLN 169 HA 0.14 0.04 0.34 -0.75 4.36 4.13 1xx9B1 GLN 169 HB2 0.06 0.01 0.11 -0.04 2.15 2.30 1xx9B1 GLN 169 HB3 0.05 0.10 0.10 -0.04 2.02 2.22 1xx9B1 GLN 169 HG2 0.05 -0.05 0.00 -0.04 2.40 2.37 1xx9B1 GLN 169 HG3 0.06 0.00 -0.14 -0.04 2.39 2.27 1xx9B1 GLN 169 HE21 0.14 0.57 0.21 -0.04 6.97 7.86 1xx9B1 GLN 169 HE22 0.14 -0.10 0.03 -0.04 7.69 7.73 1xx9B1 LYS 170 H 0.03 0.29 -0.57 -0.55 8.42 7.62 1xx9B1 LYS 170 HA 0.03 0.01 0.41 -0.75 4.32 4.02 1xx9B1 LYS 170 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 1xx9B1 LYS 170 HB3 -0.00 0.23 0.11 -0.04 1.79 2.08 1xx9B1 LYS 170 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.36 1xx9B1 LYS 170 HG3 0.00 -0.04 0.08 -0.04 1.46 1.47 1xx9B1 LYS 170 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1xx9B1 LYS 170 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1xx9B1 LYS 170 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.83 1xx9B1 LYS 170 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.97 1xx9B1 ARG 171 H -0.01 0.35 -0.30 -0.55 8.46 7.95 1xx9B1 ARG 171 HA -0.10 0.10 0.76 -0.75 4.34 4.34 1xx9B1 ARG 171 HB2 -0.14 0.03 0.10 -0.04 1.90 1.85 1xx9B1 ARG 171 HB3 -0.40 0.08 0.12 -0.04 1.80 1.56 1xx9B1 ARG 171 HG2 -0.13 0.15 0.13 -0.04 1.67 1.78 1xx9B1 ARG 171 HG3 -0.08 -0.06 -0.05 -0.04 1.67 1.43 1xx9B1 ARG 171 HD2 -0.10 -0.03 -0.15 -0.04 3.22 2.90 1xx9B1 ARG 171 HD3 -0.07 -0.06 -0.03 -0.04 3.22 3.01 1xx9B1 TYR 172 H 0.12 0.30 -0.60 -0.55 8.29 7.56 1xx9B1 TYR 172 HA 0.17 0.09 0.67 -0.75 4.56 4.73 1xx9B1 TYR 172 HB2 0.12 0.10 -0.00 -0.04 3.06 3.25 1xx9B1 TYR 172 HB3 0.31 -0.13 0.11 -0.04 2.98 3.23 1xx9B1 TYR 172 HD2 0.11 0.00 -0.07 -0.04 7.15 7.15 1xx9B1 TYR 172 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.69 1xx9B1 ARG 173 H 0.09 0.20 -0.10 -0.55 8.46 8.10 1xx9B1 ARG 173 HA 0.09 0.22 0.42 -0.75 4.34 4.32 1xx9B1 ARG 173 HB2 0.04 0.06 0.13 -0.04 1.90 2.09 1xx9B1 ARG 173 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.73 1xx9B1 ARG 173 HG2 0.04 0.06 0.07 -0.04 1.67 1.80 1xx9B1 ARG 173 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 1xx9B1 ARG 173 HD2 0.02 -0.05 0.10 -0.04 3.22 3.25 1xx9B1 ARG 173 HD3 0.05 0.09 0.23 -0.04 3.22 3.55 1xx9B1 GLY 173 H 0.10 0.02 -0.52 -0.55 8.43 7.48 1xx9B1 GLY 173 HA2 -0.08 0.12 0.59 -0.51 4.01 4.14 1xx9B1 GLY 173 HA3 -0.17 -0.05 0.25 -0.51 4.01 3.54 1xx9B1 HIS 174 H 0.15 0.64 -0.25 -0.55 8.41 8.41 1xx9B1 HIS 174 HA 0.01 0.13 0.83 -0.75 4.63 4.85 1xx9B1 HIS 174 HB2 0.16 0.08 -0.09 -0.04 3.26 3.38 1xx9B1 HIS 174 HB3 0.03 -0.02 -0.01 -0.04 3.20 3.15 1xx9B1 HIS 174 HD2 0.31 -0.03 -0.11 -0.04 6.97 7.10 1xx9B1 HIS 174 HE1 -0.09 -0.03 -0.07 -0.04 7.75 7.52 1xx9B1 LYS 175 H 0.12 0.16 0.08 -0.55 8.42 8.22 1xx9B1 LYS 175 HA 0.08 0.17 0.75 -0.75 4.32 4.56 1xx9B1 LYS 175 HB2 0.05 0.01 0.19 -0.04 1.87 2.07 1xx9B1 LYS 175 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.75 1xx9B1 LYS 175 HG2 0.03 0.06 -0.08 -0.04 1.46 1.43 1xx9B1 LYS 175 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.39 1xx9B1 LYS 175 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 1xx9B1 LYS 175 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1xx9B1 LYS 175 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.94 1xx9B1 LYS 175 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1xx9B1 ILE 176 H 0.10 0.27 0.06 -0.55 8.25 8.13 1xx9B1 ILE 176 HA 0.11 0.11 0.70 -0.75 4.18 4.34 1xx9B1 ILE 176 HB 0.08 -0.02 0.14 -0.04 1.89 2.05 1xx9B1 ILE 176 HG12 0.18 0.14 -0.16 -0.04 1.49 1.61 1xx9B1 ILE 176 HG13 0.16 0.02 -0.35 -0.04 1.21 1.00 1xx9B1 ILE 176 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.74 1xx9B1 ILE 176 HD13 0.11 0.01 -0.29 -0.04 0.88 0.67 1xx9B1 THR 177 H 0.05 0.21 0.05 -0.55 8.28 8.05 1xx9B1 THR 177 HA 0.05 0.19 0.55 -0.75 4.39 4.42 1xx9B1 THR 177 HB 0.01 -0.11 0.19 -0.04 4.32 4.37 1xx9B1 THR 177 HG23 0.03 0.08 -0.04 -0.04 1.22 1.25 1xx9B1 HIS 178 H 0.10 0.18 0.19 -0.55 8.41 8.33 1xx9B1 HIS 178 HA -0.02 0.15 0.51 -0.75 4.63 4.51 1xx9B1 HIS 178 HB2 -0.02 0.00 0.17 -0.04 3.26 3.37 1xx9B1 HIS 178 HB3 -0.05 0.01 0.08 -0.04 3.20 3.20 1xx9B1 HIS 178 HD2 -0.02 -0.01 0.06 -0.04 6.97 6.96 1xx9B1 HIS 178 HE1 -0.03 0.02 0.04 -0.04 7.75 7.73 1xx9B1 LYS 179 H -0.03 -0.01 -0.32 -0.55 8.42 7.51 1xx9B1 LYS 179 HA -0.09 0.16 0.58 -0.75 4.32 4.22 1xx9B1 LYS 179 HB2 -0.16 0.00 0.01 -0.04 1.87 1.68 1xx9B1 LYS 179 HB3 -0.13 -0.04 0.16 -0.04 1.79 1.73 1xx9B1 LYS 179 HG2 -0.11 -0.11 0.03 -0.04 1.46 1.24 1xx9B1 LYS 179 HG3 -0.37 0.06 0.04 -0.04 1.46 1.15 1xx9B1 LYS 179 HD2 -0.51 -0.02 0.01 -0.04 1.69 1.13 1xx9B1 LYS 179 HD3 -0.23 0.04 -0.03 -0.04 1.68 1.42 1xx9B1 LYS 179 HE2 -0.07 0.01 0.01 -0.04 2.99 2.89 1xx9B1 LYS 179 HE3 -0.11 0.05 0.01 -0.04 2.99 2.91 1xx9B1 MET 180 H -0.04 0.40 -0.42 -0.55 8.47 7.86 1xx9B1 MET 180 HA 0.01 0.16 1.06 -0.75 4.52 5.00 1xx9B1 MET 180 HB2 -0.00 0.09 -0.03 -0.04 2.15 2.17 1xx9B1 MET 180 HB3 -0.03 0.00 0.01 -0.04 2.03 1.96 1xx9B1 MET 180 HG2 0.08 -0.00 -0.14 -0.04 2.63 2.52 1xx9B1 MET 180 HG3 0.02 -0.17 -0.24 -0.04 2.56 2.13 1xx9B1 MET 180 HE3 0.09 0.07 0.16 -0.04 2.10 2.38 1xx9B1 ILE 181 H -0.01 0.60 0.27 -0.55 8.25 8.56 1xx9B1 ILE 181 HA -0.05 0.12 0.74 -0.75 4.18 4.23 1xx9B1 ILE 181 HB -0.04 0.02 -0.21 -0.04 1.89 1.62 1xx9B1 ILE 181 HG12 -0.08 0.08 -0.22 -0.04 1.49 1.24 1xx9B1 ILE 181 HG13 -0.06 0.02 0.08 -0.04 1.21 1.21 1xx9B1 ILE 181 HG23 -0.01 0.01 -0.29 -0.04 0.93 0.61 1xx9B1 ILE 181 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 1xx9B1 CYS 182 H -0.04 0.25 0.15 -0.55 8.50 8.31 1xx9B1 CYS 182 HA 0.04 0.36 1.10 -0.75 4.58 5.33 1xx9B1 CYS 182 HB2 -0.02 -0.04 -0.07 -0.04 2.97 2.80 1xx9B1 CYS 182 HB3 -0.02 0.11 -0.13 -0.04 2.97 2.88 1xx9B1 ALA 183 H 0.10 0.61 0.24 -0.55 8.40 8.80 1xx9B1 ALA 183 HA -0.11 0.18 0.86 -0.75 4.34 4.52 1xx9B1 ALA 183 HB3 -0.20 -0.01 -0.23 -0.04 1.41 0.93 1xx9B1 GLY 184 H -0.18 0.60 0.19 -0.55 8.43 8.50 1xx9B1 GLY 184 HA2 -0.11 0.11 0.43 -0.51 4.01 3.93 1xx9B1 GLY 184 HA3 -0.05 0.02 0.42 -0.51 4.01 3.89 1xx9B1 TYR 184 H 0.10 0.22 0.19 -0.55 8.29 8.25 1xx9B1 TYR 184 HA -0.04 0.14 0.86 -0.75 4.56 4.76 1xx9B1 TYR 184 HB2 -0.03 0.12 0.22 -0.04 3.06 3.33 1xx9B1 TYR 184 HB3 -0.03 -0.10 0.12 -0.04 2.98 2.92 1xx9B1 TYR 184 HD2 -0.05 -0.03 0.08 -0.04 7.15 7.11 1xx9B1 TYR 184 HE2 -0.09 0.08 0.06 -0.04 6.85 6.86 1xx9B1 ARG 185 H 0.06 0.16 0.18 -0.55 8.46 8.31 1xx9B1 ARG 185 HA 0.00 0.08 0.34 -0.75 4.34 4.00 1xx9B1 ARG 185 HB2 0.01 -0.00 0.15 -0.04 1.90 2.01 1xx9B1 ARG 185 HB3 0.03 -0.03 0.06 -0.04 1.80 1.82 1xx9B1 ARG 185 HG2 -0.00 0.03 -0.05 -0.04 1.67 1.61 1xx9B1 ARG 185 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 1xx9B1 ARG 185 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1xx9B1 ARG 185 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1xx9B1 GLU 186 H 0.08 -0.05 -0.41 -0.55 8.60 7.68 1xx9B1 GLU 186 HA 0.01 0.14 0.78 -0.75 4.29 4.46 1xx9B1 GLU 186 HB2 -0.01 0.07 -0.02 -0.04 2.09 2.08 1xx9B1 GLU 186 HB3 -0.00 0.00 0.07 -0.04 1.99 2.01 1xx9B1 GLU 186 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 1xx9B1 GLU 186 HG3 0.03 -0.13 -0.04 -0.04 2.34 2.16 1xx9B1 GLY 187 H 0.09 0.47 -0.20 -0.55 8.43 8.24 1xx9B1 GLY 187 HA2 0.07 0.02 0.16 -0.51 4.01 3.74 1xx9B1 GLY 187 HA3 0.03 0.11 0.19 -0.51 4.01 3.83 1xx9B1 GLY 188 H 0.02 0.54 0.16 -0.55 8.43 8.60 1xx9B1 GLY 188 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 1xx9B1 GLY 188 HA3 -0.04 0.13 0.64 -0.51 4.01 4.23 1xx9B1 LYS 188 H 0.10 0.16 -0.43 -0.55 8.42 7.71 1xx9B1 LYS 188 HA 0.04 0.52 1.10 -0.75 4.32 5.22 1xx9B1 LYS 188 HB2 0.30 -0.08 0.05 -0.04 1.87 2.10 1xx9B1 LYS 188 HB3 0.10 -0.02 -0.09 -0.04 1.79 1.74 1xx9B1 LYS 188 HG2 -0.03 0.17 -0.04 -0.04 1.46 1.52 1xx9B1 LYS 188 HG3 -0.15 -0.10 -0.18 -0.04 1.46 0.99 1xx9B1 LYS 188 HD2 -0.07 0.03 0.05 -0.04 1.69 1.67 1xx9B1 LYS 188 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.63 1xx9B1 LYS 188 HE2 -0.07 0.18 0.10 -0.04 2.99 3.15 1xx9B1 LYS 188 HE3 -0.23 -0.08 0.02 -0.04 2.99 2.66 1xx9B1 ASP 189 H 0.04 0.63 0.21 -0.55 8.40 8.73 1xx9B1 ASP 189 HA 0.06 0.03 0.23 -0.75 4.63 4.19 1xx9B1 ASP 189 HB2 0.05 0.34 0.21 -0.04 2.71 3.27 1xx9B1 ASP 189 HB3 0.03 -0.13 -0.15 -0.04 2.70 2.41 1xx9B1 ALA 190 H 0.05 0.10 0.09 -0.55 8.40 8.10 1xx9B1 ALA 190 HA 0.02 0.17 0.49 -0.75 4.34 4.27 1xx9B1 ALA 190 HB3 -0.00 -0.00 -0.04 -0.04 1.41 1.33 1xx9B1 CYS 191 H 0.02 0.22 0.05 -0.55 8.50 8.25 1xx9B1 CYS 191 HA -0.01 0.15 0.48 -0.75 4.58 4.45 1xx9B1 CYS 191 HB2 0.05 0.09 -0.47 -0.04 2.97 2.59 1xx9B1 CYS 191 HB3 0.08 0.19 -0.13 -0.04 2.97 3.07 1xx9B1 LYS 192 H -0.11 0.17 0.05 -0.55 8.42 7.98 1xx9B1 LYS 192 HA -0.11 0.00 0.41 -0.75 4.32 3.87 1xx9B1 LYS 192 HB2 -0.30 0.01 0.13 -0.04 1.87 1.67 1xx9B1 LYS 192 HB3 -0.99 -0.01 0.16 -0.04 1.79 0.91 1xx9B1 LYS 192 HG2 -0.60 0.05 -0.15 -0.04 1.46 0.72 1xx9B1 LYS 192 HG3 -0.21 0.01 0.02 -0.04 1.46 1.23 1xx9B1 LYS 192 HD2 -0.20 -0.01 0.03 -0.04 1.69 1.47 1xx9B1 LYS 192 HD3 -0.50 -0.04 0.02 -0.04 1.68 1.11 1xx9B1 LYS 192 HE2 -0.12 0.03 -0.01 -0.04 2.99 2.85 1xx9B1 LYS 192 HE3 -0.09 0.03 0.00 -0.04 2.99 2.89 1xx9B1 GLY 193 H 0.01 0.08 0.27 -0.55 8.43 8.24 1xx9B1 GLY 193 HA2 0.16 0.17 0.33 -0.51 4.01 4.17 1xx9B1 GLY 193 HA3 0.18 0.22 0.84 -0.51 4.01 4.74 1xx9B1 ASP 194 H 0.07 0.46 0.15 -0.55 8.40 8.53 1xx9B1 ASP 194 HA 0.14 0.17 0.84 -0.75 4.63 5.02 1xx9B1 ASP 194 HB2 0.03 0.04 0.10 -0.04 2.71 2.83 1xx9B1 ASP 194 HB3 0.04 0.02 0.06 -0.04 2.70 2.79 1xx9B1 SER 195 H 0.08 -0.05 -0.00 -0.55 8.46 7.94 1xx9B1 SER 195 HA 0.08 0.13 0.32 -0.75 4.49 4.27 1xx9B1 SER 195 HB2 0.07 0.01 0.10 -0.04 3.95 4.09 1xx9B1 SER 195 HB3 -0.06 -0.01 0.04 -0.04 3.93 3.86 1xx9B1 GLY 196 H 0.04 0.44 0.25 -0.55 8.43 8.61 1xx9B1 GLY 196 HA2 0.04 -0.22 0.47 -0.51 4.01 3.78 1xx9B1 GLY 196 HA3 0.02 0.34 0.67 -0.51 4.01 4.53 1xx9B1 GLY 197 H 0.09 0.51 -0.70 -0.55 8.43 7.78 1xx9B1 GLY 197 HA2 0.12 0.00 0.39 -0.51 4.01 4.01 1xx9B1 GLY 197 HA3 0.08 0.18 0.44 -0.51 4.01 4.20 1xx9B1 PRO 198 HA 0.13 0.26 0.80 -0.51 4.44 5.12 1xx9B1 PRO 198 HB2 0.27 -0.06 -0.02 -0.04 2.28 2.43 1xx9B1 PRO 198 HB3 0.22 0.06 0.04 -0.04 2.02 2.30 1xx9B1 PRO 198 HG2 0.20 -0.03 0.08 -0.04 2.03 2.24 1xx9B1 PRO 198 HG3 0.31 0.10 0.01 -0.04 2.03 2.41 1xx9B1 PRO 198 HD2 -0.00 0.10 0.32 -0.04 3.68 4.06 1xx9B1 PRO 198 HD3 0.11 0.16 0.26 -0.04 3.65 4.14 1xx9B1 LEU 198 H 0.06 0.43 0.14 -0.55 8.37 8.46 1xx9B1 LEU 198 HA -0.02 0.29 0.90 -0.75 4.35 4.77 1xx9B1 LEU 198 HB2 -0.29 -0.02 -0.21 -0.04 1.64 1.08 1xx9B1 LEU 198 HB3 -0.15 -0.24 0.15 -0.04 1.64 1.35 1xx9B1 LEU 198 HG -0.18 0.02 -0.22 -0.04 1.64 1.22 1xx9B1 LEU 198 HD13 -0.39 0.04 -0.32 -0.04 0.93 0.23 1xx9B1 LEU 198 HD23 -0.66 -0.01 -0.22 -0.04 0.89 -0.04 1xx9B1 SER 198 H 0.17 0.28 -0.00 -0.55 8.46 8.36 1xx9B1 SER 198 HA 0.19 0.22 0.72 -0.75 4.49 4.86 1xx9B1 SER 198 HB2 1.00 -0.02 -0.06 -0.04 3.95 4.82 1xx9B1 SER 198 HB3 0.41 0.00 -0.03 -0.04 3.93 4.27 1xx9B1 CYS 201 H 0.16 0.48 0.43 -0.55 8.50 9.01 1xx9B1 CYS 201 HA 0.24 0.38 1.19 -0.75 4.58 5.63 1xx9B1 CYS 201 HB2 -0.43 -0.03 0.11 -0.04 2.97 2.58 1xx9B1 CYS 201 HB3 -0.03 -0.09 -0.14 -0.04 2.97 2.67 1xx9B1 LYS 202 H -0.17 0.68 0.29 -0.55 8.42 8.67 1xx9B1 LYS 202 HA -0.70 0.12 0.49 -0.75 4.32 3.48 1xx9B1 LYS 202 HB2 -1.78 0.05 0.05 -0.04 1.87 0.15 1xx9B1 LYS 202 HB3 -0.42 -0.03 0.19 -0.04 1.79 1.49 1xx9B1 LYS 202 HG2 -0.45 -0.19 -0.24 -0.04 1.46 0.54 1xx9B1 LYS 202 HG3 -1.35 0.03 -0.29 -0.04 1.46 -0.19 1xx9B1 LYS 202 HD2 -0.52 0.05 -0.07 -0.04 1.69 1.11 1xx9B1 LYS 202 HD3 -0.24 -0.01 -0.04 -0.04 1.68 1.34 1xx9B1 LYS 202 HE2 -0.15 -0.10 -0.06 -0.04 2.99 2.64 1xx9B1 LYS 202 HE3 -0.14 0.09 -0.12 -0.04 2.99 2.79 1xx9B1 HIS 202 H 0.06 0.82 0.26 -0.55 8.41 9.00 1xx9B1 HIS 202 HA 0.03 0.11 1.07 -0.75 4.63 5.08 1xx9B1 HIS 202 HB2 0.41 -0.04 -0.10 -0.04 3.26 3.50 1xx9B1 HIS 202 HB3 0.39 0.09 0.18 -0.04 3.20 3.82 1xx9B1 HIS 202 HD2 -0.03 -0.00 0.00 -0.04 6.97 6.89 1xx9B1 HIS 202 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 1xx9B1 ASN 202 H 0.02 0.18 0.12 -0.55 8.53 8.31 1xx9B1 ASN 202 HA -0.08 0.04 0.33 -0.75 4.76 4.29 1xx9B1 ASN 202 HB2 -0.30 0.39 0.25 -0.04 2.88 3.18 1xx9B1 ASN 202 HB3 -0.14 0.00 0.29 -0.04 2.79 2.89 1xx9B1 ASN 202 HD21 -0.22 -0.01 -0.01 -0.04 7.03 6.75 1xx9B1 ASN 202 HD22 -0.28 0.03 0.00 -0.04 7.74 7.45 1xx9B1 GLU 202 H -0.11 0.06 -0.20 -0.55 8.60 7.80 1xx9B1 GLU 202 HA -0.12 -0.00 0.21 -0.75 4.29 3.63 1xx9B1 GLU 202 HB2 -0.05 0.43 0.29 -0.04 2.09 2.72 1xx9B1 GLU 202 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.06 1xx9B1 GLU 202 HG2 -0.04 -0.07 -0.39 -0.04 2.34 1.80 1xx9B1 GLU 202 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.23 1xx9B1 VAL 202 H -0.12 0.18 -0.73 -0.55 8.24 7.02 1xx9B1 VAL 202 HA -0.08 0.19 0.97 -0.75 4.13 4.44 1xx9B1 VAL 202 HB -0.08 0.10 0.02 -0.04 2.12 2.13 1xx9B1 VAL 202 HG13 -0.33 0.01 -0.14 -0.04 0.97 0.46 1xx9B1 VAL 202 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 1xx9B1 TRP 203 H 0.09 0.18 0.11 -0.55 7.97 7.81 1xx9B1 TRP 203 HA -0.05 0.14 0.58 -0.75 4.62 4.54 1xx9B1 TRP 203 HB2 -0.50 0.00 0.13 -0.04 3.23 2.82 1xx9B1 TRP 203 HB3 -0.37 -0.00 -0.07 -0.04 3.23 2.76 1xx9B1 TRP 203 HD1 0.05 0.04 0.01 -0.04 7.22 7.28 1xx9B1 TRP 203 HE1 0.02 0.04 -0.05 -0.04 10.20 10.17 1xx9B1 TRP 203 HE3 0.36 -0.06 -0.31 -0.04 7.59 7.54 1xx9B1 TRP 203 HZ2 -0.14 0.01 -0.06 -0.04 7.44 7.22 1xx9B1 TRP 203 HZ3 0.58 0.09 -0.17 -0.04 7.13 7.59 1xx9B1 TRP 203 HH2 -0.05 -0.00 -0.10 -0.04 7.19 7.00 1xx9B1 HIS 204 H 0.11 0.46 0.37 -0.55 8.41 8.81 1xx9B1 HIS 204 HA -0.06 0.47 0.87 -0.75 4.63 5.15 1xx9B1 HIS 204 HB2 -0.12 -0.02 0.11 -0.04 3.26 3.19 1xx9B1 HIS 204 HB3 -0.05 -0.05 -0.21 -0.04 3.20 2.86 1xx9B1 HIS 204 HD2 0.16 0.00 0.07 -0.04 6.97 7.16 1xx9B1 HIS 204 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.64 1xx9B1 LEU 209 H -0.00 0.67 0.15 -0.55 8.37 8.65 1xx9B1 LEU 209 HA -0.00 0.02 0.59 -0.75 4.35 4.20 1xx9B1 LEU 209 HB2 -0.09 0.03 -0.05 -0.04 1.64 1.48 1xx9B1 LEU 209 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 1xx9B1 LEU 209 HG 0.06 -0.03 -0.15 -0.04 1.64 1.47 1xx9B1 LEU 209 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.96 1xx9B1 LEU 209 HD23 0.07 0.01 -0.07 -0.04 0.89 0.85 1xx9B1 VAL 210 H -0.05 0.41 0.15 -0.55 8.24 8.20 1xx9B1 VAL 210 HA -0.06 0.02 0.51 -0.75 4.13 3.85 1xx9B1 VAL 210 HB -0.18 0.17 0.13 -0.04 2.12 2.19 1xx9B1 VAL 210 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 1xx9B1 VAL 210 HG23 -0.60 0.02 -0.03 -0.04 0.95 0.30 1xx9B1 GLY 211 H -0.04 0.20 0.15 -0.55 8.43 8.19 1xx9B1 GLY 211 HA2 0.05 0.51 0.98 -0.51 4.01 5.04 1xx9B1 GLY 211 HA3 -0.03 -0.01 0.21 -0.51 4.01 3.67 1xx9B1 ILE 212 H 0.16 0.18 0.18 -0.55 8.25 8.22 1xx9B1 ILE 212 HA 0.14 0.38 0.83 -0.75 4.18 4.78 1xx9B1 ILE 212 HB 0.07 -0.13 0.15 -0.04 1.89 1.94 1xx9B1 ILE 212 HG12 0.09 0.12 -0.19 -0.04 1.49 1.48 1xx9B1 ILE 212 HG13 0.08 -0.08 -0.42 -0.04 1.21 0.75 1xx9B1 ILE 212 HG23 0.07 0.08 -0.25 -0.04 0.93 0.80 1xx9B1 ILE 212 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 1xx9B1 THR 213 H 0.18 0.70 -0.01 -0.55 8.28 8.60 1xx9B1 THR 213 HA -0.33 0.01 0.30 -0.75 4.39 3.63 1xx9B1 THR 213 HB 0.06 -0.02 0.05 -0.04 4.32 4.37 1xx9B1 THR 213 HG23 -0.06 -0.04 -0.44 -0.04 1.22 0.63 1xx9B1 SER 214 H -0.36 0.37 0.37 -0.55 8.46 8.29 1xx9B1 SER 214 HA 0.20 0.08 1.05 -0.75 4.49 5.07 1xx9B1 SER 214 HB2 0.07 0.04 0.05 -0.04 3.95 4.07 1xx9B1 SER 214 HB3 -0.05 0.07 0.10 -0.04 3.93 4.01 1xx9B1 TRP 215 H -0.47 0.51 0.32 -0.55 7.97 7.78 1xx9B1 TRP 215 HA -0.18 0.13 0.58 -0.75 4.62 4.39 1xx9B1 TRP 215 HB2 -0.20 -0.03 0.16 -0.04 3.23 3.13 1xx9B1 TRP 215 HB3 -0.23 0.06 -0.14 -0.04 3.23 2.88 1xx9B1 TRP 215 HD1 -0.15 -0.11 -0.29 -0.04 7.22 6.63 1xx9B1 TRP 215 HE1 -0.13 0.06 -0.20 -0.04 10.20 9.89 1xx9B1 TRP 215 HE3 -0.31 0.02 -0.18 -0.04 7.59 7.08 1xx9B1 TRP 215 HZ2 -0.23 0.09 -0.07 -0.04 7.44 7.19 1xx9B1 TRP 215 HZ3 -0.90 0.02 -0.15 -0.04 7.13 6.07 1xx9B1 TRP 215 HH2 -0.64 0.04 -0.13 -0.04 7.19 6.42 1xx9B1 GLY 216 H 0.28 0.34 0.24 -0.55 8.43 8.74 1xx9B1 GLY 216 HA2 -0.28 0.10 0.38 -0.51 4.01 3.70 1xx9B1 GLY 216 HA3 -0.09 0.14 0.32 -0.51 4.01 3.87 1xx9B1 GLU 217 H 0.25 0.27 0.01 -0.55 8.60 8.58 1xx9B1 GLU 217 HA 0.16 0.05 0.72 -0.75 4.29 4.48 1xx9B1 GLU 217 HB2 0.44 0.01 0.06 -0.04 2.09 2.55 1xx9B1 GLU 217 HB3 0.25 0.05 0.15 -0.04 1.99 2.40 1xx9B1 GLU 217 HG2 0.11 -0.02 -0.19 -0.04 2.34 2.19 1xx9B1 GLU 217 HG3 0.15 -0.02 -0.00 -0.04 2.34 2.43 1xx9B1 GLY 218 H 0.07 0.14 0.08 -0.55 8.43 8.17 1xx9B1 GLY 218 HA2 0.04 -0.01 0.28 -0.51 4.01 3.80 1xx9B1 GLY 218 HA3 0.05 0.07 0.43 -0.51 4.01 4.04 1xx9B1 CYS 219 H 0.03 0.21 0.10 -0.55 8.50 8.30 1xx9B1 CYS 219 HA 0.02 0.20 0.69 -0.75 4.58 4.74 1xx9B1 CYS 219 HB2 0.04 -0.08 -0.10 -0.04 2.97 2.79 1xx9B1 CYS 219 HB3 0.03 0.12 -0.23 -0.04 2.97 2.86 1xx9B1 ALA 220 H 0.02 0.21 -0.04 -0.55 8.40 8.04 1xx9B1 ALA 220 HA 0.03 0.12 0.15 -0.75 4.34 3.89 1xx9B1 ALA 220 HB3 0.03 -0.02 -0.27 -0.04 1.41 1.11 1xx9B1 GLN 221 H 0.02 0.10 -0.41 -0.55 8.47 7.64 1xx9B1 GLN 221 HA 0.01 0.11 0.60 -0.75 4.36 4.33 1xx9B1 GLN 221 HB2 0.01 0.07 -0.07 -0.04 2.15 2.12 1xx9B1 GLN 221 HB3 0.01 -0.06 -0.03 -0.04 2.02 1.90 1xx9B1 GLN 221 HG2 0.02 0.02 -0.04 -0.04 2.40 2.37 1xx9B1 GLN 221 HG3 0.03 -0.04 -0.11 -0.04 2.39 2.23 1xx9B1 GLN 221 HE21 0.05 -0.09 -0.17 -0.04 6.97 6.72 1xx9B1 GLN 221 HE22 0.05 0.49 -0.08 -0.04 7.69 8.11 1xx9B1 ARG 222 H 0.00 0.08 0.07 -0.55 8.46 8.06 1xx9B1 ARG 222 HA 0.00 0.12 -0.07 -0.75 4.34 3.64 1xx9B1 ARG 222 HB2 -0.01 -0.11 0.11 -0.04 1.90 1.84 1xx9B1 ARG 222 HB3 -0.01 0.09 0.05 -0.04 1.80 1.89 1xx9B1 ARG 222 HG2 -0.00 0.11 0.08 -0.04 1.67 1.81 1xx9B1 ARG 222 HG3 -0.00 -0.05 0.10 -0.04 1.67 1.68 1xx9B1 ARG 222 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 1xx9B1 ARG 222 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.17 1xx9B1 GLU 223 H -0.04 0.05 -0.11 -0.55 8.60 7.95 1xx9B1 GLU 223 HA -0.05 0.22 0.85 -0.75 4.29 4.55 1xx9B1 GLU 223 HB2 -0.07 -0.04 0.20 -0.04 2.09 2.15 1xx9B1 GLU 223 HB3 -0.07 -0.01 0.16 -0.04 1.99 2.02 1xx9B1 GLU 223 HG2 -0.02 0.13 -0.18 -0.04 2.34 2.22 1xx9B1 GLU 223 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.23 1xx9B1 ARG 224 H -0.05 0.48 -0.49 -0.55 8.46 7.84 1xx9B1 ARG 224 HA -0.37 0.18 0.66 -0.75 4.34 4.05 1xx9B1 ARG 224 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.76 1xx9B1 ARG 224 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 1xx9B1 ARG 224 HG2 -0.09 -0.15 -0.75 -0.04 1.67 0.64 1xx9B1 ARG 224 HG3 -0.02 -0.08 -0.15 -0.04 1.67 1.38 1xx9B1 ARG 224 HD2 -0.16 -0.14 0.05 -0.04 3.22 2.94 1xx9B1 ARG 224 HD3 -0.51 0.32 0.24 -0.04 3.22 3.23 1xx9B1 PRO 225 HA -0.00 0.08 0.37 -0.51 4.44 4.38 1xx9B1 PRO 225 HB2 -0.00 -0.01 -0.27 -0.04 2.28 1.96 1xx9B1 PRO 225 HB3 -0.03 0.01 -0.26 -0.04 2.02 1.70 1xx9B1 PRO 225 HG2 0.17 0.01 -0.14 -0.04 2.03 2.02 1xx9B1 PRO 225 HG3 0.00 -0.00 -0.15 -0.04 2.03 1.84 1xx9B1 PRO 225 HD2 -0.26 0.18 -0.03 -0.04 3.68 3.53 1xx9B1 PRO 225 HD3 -0.09 0.11 -0.21 -0.04 3.65 3.42 1xx9B1 GLY 226 H 0.03 0.63 0.34 -0.55 8.43 8.89 1xx9B1 GLY 226 HA2 -0.20 0.11 0.69 -0.51 4.01 4.10 1xx9B1 GLY 226 HA3 -0.12 -0.05 0.40 -0.51 4.01 3.73 1xx9B1 VAL 227 H -0.72 0.90 0.46 -0.55 8.24 8.32 1xx9B1 VAL 227 HA -0.31 0.18 0.91 -0.75 4.13 4.16 1xx9B1 VAL 227 HB -2.23 -0.11 0.02 -0.04 2.12 -0.24 1xx9B1 VAL 227 HG13 -0.45 -0.01 -0.15 -0.04 0.97 0.32 1xx9B1 VAL 227 HG23 -1.38 0.03 -0.18 -0.04 0.95 -0.62 1xx9B1 TYR 228 H 0.03 0.77 0.35 -0.55 8.29 8.89 1xx9B1 TYR 228 HA -0.10 0.14 1.00 -0.75 4.56 4.85 1xx9B1 TYR 228 HB2 -0.08 0.10 -0.09 -0.04 3.06 2.96 1xx9B1 TYR 228 HB3 -0.04 -0.21 -0.12 -0.04 2.98 2.57 1xx9B1 TYR 228 HD2 -0.09 0.08 -0.40 -0.04 7.15 6.70 1xx9B1 TYR 228 HE2 -0.08 0.05 -0.16 -0.04 6.85 6.62 1xx9B1 THR 229 H 0.10 0.55 0.31 -0.55 8.28 8.69 1xx9B1 THR 229 HA 0.06 0.07 0.57 -0.75 4.39 4.35 1xx9B1 THR 229 HB 0.05 -0.05 0.14 -0.04 4.32 4.41 1xx9B1 THR 229 HG23 -0.04 -0.01 -0.27 -0.04 1.22 0.85 1xx9B1 ASN 230 H 0.09 0.71 0.30 -0.55 8.53 9.08 1xx9B1 ASN 230 HA 0.03 0.17 0.56 -0.75 4.76 4.77 1xx9B1 ASN 230 HB2 -0.02 0.02 -0.49 -0.04 2.88 2.34 1xx9B1 ASN 230 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.73 1xx9B1 ASN 230 HD21 -0.10 -0.06 0.02 -0.04 7.03 6.85 1xx9B1 ASN 230 HD22 -0.15 0.40 0.12 -0.04 7.74 8.07 1xx9B1 VAL 231 H 0.07 0.68 0.26 -0.55 8.24 8.70 1xx9B1 VAL 231 HA 0.22 -0.05 0.14 -0.75 4.13 3.69 1xx9B1 VAL 231 HB 0.07 0.17 0.13 -0.04 2.12 2.45 1xx9B1 VAL 231 HG13 0.12 -0.03 -0.09 -0.04 0.97 0.92 1xx9B1 VAL 231 HG23 0.08 0.01 -0.30 -0.04 0.95 0.70 1xx9B1 VAL 232 H 0.06 0.19 -0.19 -0.55 8.24 7.75 1xx9B1 VAL 232 HA 0.07 0.06 0.34 -0.75 4.13 3.85 1xx9B1 VAL 232 HB 0.05 0.02 0.04 -0.04 2.12 2.19 1xx9B1 VAL 232 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1xx9B1 VAL 232 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 1xx9B1 GLU 233 H -0.00 0.46 -0.24 -0.55 8.60 8.27 1xx9B1 GLU 233 HA -0.08 0.07 0.43 -0.75 4.29 3.95 1xx9B1 GLU 233 HB2 -0.50 0.09 0.06 -0.04 2.09 1.70 1xx9B1 GLU 233 HB3 -0.36 -0.07 0.11 -0.04 1.99 1.64 1xx9B1 GLU 233 HG2 -0.05 -0.02 0.08 -0.04 2.34 2.30 1xx9B1 GLU 233 HG3 -0.09 0.02 0.09 -0.04 2.34 2.31 1xx9B1 TYR 234 H 0.15 0.53 -0.37 -0.55 8.29 8.05 1xx9B1 TYR 234 HA 0.16 0.14 0.89 -0.75 4.56 4.99 1xx9B1 TYR 234 HB2 0.12 0.16 -0.00 -0.04 3.06 3.30 1xx9B1 TYR 234 HB3 0.23 -0.09 0.07 -0.04 2.98 3.15 1xx9B1 TYR 234 HD2 -0.12 0.06 -0.10 -0.04 7.15 6.95 1xx9B1 TYR 234 HE2 -0.34 0.03 -0.04 -0.04 6.85 6.46 1xx9B1 VAL 235 H 0.14 0.41 -0.14 -0.55 8.24 8.10 1xx9B1 VAL 235 HA 0.15 0.05 0.33 -0.75 4.13 3.91 1xx9B1 VAL 235 HB 0.07 0.13 0.17 -0.04 2.12 2.46 1xx9B1 VAL 235 HG13 0.06 -0.03 -0.15 -0.04 0.97 0.81 1xx9B1 VAL 235 HG23 0.08 0.01 0.07 -0.04 0.95 1.07 1xx9B1 ASP 236 H 0.12 0.17 -0.22 -0.55 8.40 7.92 1xx9B1 ASP 236 HA 0.05 0.10 0.56 -0.75 4.63 4.59 1xx9B1 ASP 236 HB2 0.11 0.02 0.04 -0.04 2.71 2.84 1xx9B1 ASP 236 HB3 0.07 0.02 0.03 -0.04 2.70 2.78 1xx9B1 TRP 237 H 0.37 0.21 -0.14 -0.55 7.97 7.86 1xx9B1 TRP 237 HA 0.04 0.03 0.43 -0.75 4.62 4.36 1xx9B1 TRP 237 HB2 0.20 -0.02 0.12 -0.04 3.23 3.48 1xx9B1 TRP 237 HB3 0.25 0.16 0.16 -0.04 3.23 3.76 1xx9B1 TRP 237 HD1 -0.04 0.01 0.04 -0.04 7.22 7.19 1xx9B1 TRP 237 HE1 -0.19 -0.03 0.01 -0.04 10.20 9.95 1xx9B1 TRP 237 HE3 0.13 0.07 -0.24 -0.04 7.59 7.51 1xx9B1 TRP 237 HZ2 0.01 0.02 -0.36 -0.04 7.44 7.07 1xx9B1 TRP 237 HZ3 0.02 0.02 -0.23 -0.04 7.13 6.90 1xx9B1 TRP 237 HH2 0.03 0.04 -0.22 -0.04 7.19 7.00 1xx9B1 ILE 238 H 0.30 0.51 -0.24 -0.55 8.25 8.26 1xx9B1 ILE 238 HA -0.33 0.02 0.36 -0.75 4.18 3.48 1xx9B1 ILE 238 HB 0.07 0.15 0.07 -0.04 1.89 2.14 1xx9B1 ILE 238 HG12 0.40 -0.04 -0.09 -0.04 1.49 1.72 1xx9B1 ILE 238 HG13 0.51 0.10 -0.15 -0.04 1.21 1.63 1xx9B1 ILE 238 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.67 1xx9B1 ILE 238 HD13 0.19 -0.01 -0.11 -0.04 0.88 0.92 1xx9B1 LEU 239 H -0.03 0.43 -0.12 -0.55 8.37 8.11 1xx9B1 LEU 239 HA -0.16 0.03 0.31 -0.75 4.35 3.77 1xx9B1 LEU 239 HB2 -0.04 0.07 0.19 -0.04 1.64 1.82 1xx9B1 LEU 239 HB3 -0.06 -0.02 0.00 -0.04 1.64 1.51 1xx9B1 LEU 239 HG -0.00 0.30 0.15 -0.04 1.64 2.05 1xx9B1 LEU 239 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 1xx9B1 LEU 239 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 1xx9B1 GLU 240 H -0.15 0.51 -0.20 -0.55 8.60 8.22 1xx9B1 GLU 240 HA -0.13 0.04 0.36 -0.75 4.29 3.80 1xx9B1 GLU 240 HB2 -0.09 0.10 0.13 -0.04 2.09 2.19 1xx9B1 GLU 240 HB3 -0.22 0.02 0.07 -0.04 1.99 1.82 1xx9B1 GLU 240 HG2 -0.06 -0.01 0.00 -0.04 2.34 2.23 1xx9B1 GLU 240 HG3 -0.05 -0.04 -0.02 -0.04 2.34 2.20 1xx9B1 LYS 241 H -0.55 0.50 -0.12 -0.55 8.42 7.70 1xx9B1 LYS 241 HA -0.37 0.01 0.36 -0.75 4.32 3.57 1xx9B1 LYS 241 HB2 -0.97 0.09 0.14 -0.04 1.87 1.08 1xx9B1 LYS 241 HB3 -0.64 -0.05 -0.03 -0.04 1.79 1.03 1xx9B1 LYS 241 HG2 -1.32 0.15 0.10 -0.04 1.46 0.35 1xx9B1 LYS 241 HG3 -1.60 -0.09 -0.04 -0.04 1.46 -0.32 1xx9B1 LYS 241 HD2 -0.28 0.00 -0.01 -0.04 1.69 1.36 1xx9B1 LYS 241 HD3 -0.33 0.00 -0.04 -0.04 1.68 1.27 1xx9B1 LYS 241 HE2 -0.25 -0.02 -0.01 -0.04 2.99 2.67 1xx9B1 LYS 241 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1xx9B1 THR 242 H -0.63 0.60 -0.17 -0.55 8.28 7.53 1xx9B1 THR 242 HA -1.89 0.09 0.52 -0.75 4.39 2.36 1xx9B1 THR 242 HB -1.68 -0.09 0.05 -0.04 4.32 2.56 1xx9B1 THR 242 HG23 -1.25 0.00 -0.06 -0.04 1.22 -0.13 1xx9B1 GLN 243 H -0.29 0.34 -0.40 -0.55 8.47 7.58 1xx9B1 GLN 243 HA -0.05 0.13 0.85 -0.75 4.36 4.53 1xx9B1 GLN 243 HB2 -0.11 0.09 0.10 -0.04 2.15 2.18 1xx9B1 GLN 243 HB3 -0.05 -0.12 0.16 -0.04 2.02 1.97 1xx9B1 GLN 243 HG2 -0.08 -0.05 -0.04 -0.04 2.40 2.19 1xx9B1 GLN 243 HG3 -0.16 0.16 0.03 -0.04 2.39 2.38 1xx9B1 GLN 243 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 1xx9B1 GLN 243 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1xx9B1 ALA 244 H -0.12 0.21 -0.33 -0.55 8.40 7.62 1xx9B1 ALA 244 HA -0.03 -0.02 0.53 -0.75 4.34 4.06 1xx9B1 ALA 244 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1xx9B1 VAL 245 H 0.00 0.01 0.06 -0.55 8.24 7.76 1xx9B1 VAL 245 HA 0.03 0.17 0.26 -0.75 4.13 3.84 1xx9B1 VAL 245 HB 0.01 0.01 0.06 -0.04 2.12 2.16 1xx9B1 VAL 245 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1xx9B1 VAL 245 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97