============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 24 0.840 8.690 24.550 -9.757 -99.200 -91.000 TYR 31 0.840 7.181 25.328 -4.712 -99.200 -91.000 TYR 32 0.840 -1.608 27.606 -5.101 -99.200 -91.000 PHE 34 1.000 -4.298 27.518 -9.408 -99.200 -91.000 TRP 35 1.040 -0.126 21.735 -15.482 -99.200 -91.000 TRP6 35 1.020 0.757 22.408 -17.565 -99.200 -91.000 TYR 36 0.840 -7.191 27.285 -13.681 -99.200 -91.000 PHE 46 1.000 -8.355 22.809 -10.466 -99.200 -91.000 PHE 53 1.000 2.342 20.305 1.237 -99.200 -91.000 TYR 63 0.840 -6.843 15.928 -19.177 -99.200 -91.000 TRP 65 1.040 -1.344 17.269 -14.246 -99.200 -91.000 TRP6 65 1.020 -3.444 16.191 -14.109 -99.200 -91.000 PHE 67 1.000 5.865 19.400 -7.580 -99.200 -91.000 PHE 74 1.000 2.060 19.982 -11.620 -99.200 -91.000 PHE 76 1.000 -2.151 18.022 -18.918 -99.200 -91.000 TYR 89 0.840 -4.424 21.825 -22.501 -99.200 -91.000 PHE 90 1.000 -2.491 30.403 -20.657 -99.200 -91.000 PHE 96 1.000 0.104 26.203 -0.172 -99.200 -91.000 TYR 97 0.840 1.667 31.282 3.819 -99.200 -91.000 PHE 104 1.000 -2.185 32.352 -14.725 -99.200 -91.000 PHE 113 1.000 -3.581 19.591 -36.689 -99.200 -91.000 TYR 124 0.840 -16.119 18.759 -53.286 -99.200 -91.000 PHE 139 1.000 -7.323 21.045 -49.879 -99.200 -91.000 PHE 142 1.000 -7.340 19.259 -45.952 -99.200 -91.000 TYR 157 0.840 -9.538 38.898 -48.220 -99.200 -91.000 PHE 171 1.000 -16.713 12.136 -42.593 -99.200 -91.000 TRP 179 1.040 -13.560 35.519 -49.027 -99.200 -91.000 TRP6 179 1.020 -12.570 34.790 -47.006 -99.200 -91.000 PHE 185 1.000 -10.483 32.840 -55.618 -99.200 -91.000 PHE 191 1.000 -7.470 26.090 -51.329 -99.200 -91.000 PHE 201 1.000 -13.987 15.349 -57.999 -99.200 -91.000 PHE 202 1.000 -7.970 20.865 -57.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxfG1 GLN 1 HA -0.04 -0.07 0.18 -0.75 4.36 3.67 3kxfG1 GLN 1 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 3kxfG1 GLN 1 HB3 -0.03 -0.13 0.07 -0.04 2.02 1.90 3kxfG1 GLN 1 HG2 -0.02 0.25 -0.03 -0.04 2.40 2.56 3kxfG1 GLN 1 HG3 -0.01 -0.02 -0.19 -0.04 2.39 2.14 3kxfG1 GLN 1 HE21 -0.00 0.02 -0.23 -0.04 6.97 6.71 3kxfG1 GLN 1 HE22 -0.01 0.02 -0.25 -0.04 7.69 7.41 3kxfG1 LYS 2 H -0.03 0.53 0.23 -0.55 8.42 8.60 3kxfG1 LYS 2 HA -0.00 0.12 0.81 -0.75 4.32 4.49 3kxfG1 LYS 2 HB2 -0.00 -0.00 -0.24 -0.04 1.87 1.58 3kxfG1 LYS 2 HB3 0.01 -0.07 0.03 -0.04 1.79 1.71 3kxfG1 LYS 2 HG2 0.02 -0.02 -0.13 -0.04 1.46 1.28 3kxfG1 LYS 2 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 3kxfG1 LYS 2 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.56 3kxfG1 LYS 2 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 3kxfG1 LYS 2 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 3kxfG1 LYS 2 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 3kxfG1 VAL 3 H 0.01 0.28 0.07 -0.55 8.24 8.05 3kxfG1 VAL 3 HA 0.06 0.21 0.91 -0.75 4.13 4.56 3kxfG1 VAL 3 HB -0.02 0.04 -0.19 -0.04 2.12 1.91 3kxfG1 VAL 3 HG13 -0.02 -0.03 -0.32 -0.04 0.97 0.56 3kxfG1 VAL 3 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 3kxfG1 THR 4 H 0.06 1.16 0.39 -0.55 8.28 9.35 3kxfG1 THR 4 HA 0.05 0.13 1.00 -0.75 4.39 4.82 3kxfG1 THR 4 HB 0.04 0.02 0.11 -0.04 4.32 4.45 3kxfG1 THR 4 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.06 3kxfG1 GLN 5 H 0.07 0.17 0.17 -0.55 8.47 8.34 3kxfG1 GLN 5 HA 0.10 0.24 0.91 -0.75 4.36 4.86 3kxfG1 GLN 5 HB2 0.09 -0.18 0.22 -0.04 2.15 2.24 3kxfG1 GLN 5 HB3 0.11 0.23 0.08 -0.04 2.02 2.40 3kxfG1 GLN 5 HG2 0.16 0.24 0.10 -0.04 2.40 2.87 3kxfG1 GLN 5 HG3 0.04 -0.09 -0.09 -0.04 2.39 2.21 3kxfG1 GLN 5 HE21 0.22 0.24 0.02 -0.04 6.97 7.41 3kxfG1 GLN 5 HE22 0.39 0.04 -0.13 -0.04 7.69 7.95 3kxfG1 ALA 6 H 0.07 0.15 -0.09 -0.55 8.40 7.98 3kxfG1 ALA 6 HA 0.05 0.05 0.30 -0.75 4.34 3.98 3kxfG1 ALA 6 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 3kxfG1 GLN 7 H 0.07 -0.03 -0.23 -0.55 8.47 7.73 3kxfG1 GLN 7 HA 0.04 0.02 0.44 -0.75 4.36 4.10 3kxfG1 GLN 7 HB2 0.07 -0.02 0.06 -0.04 2.15 2.21 3kxfG1 GLN 7 HB3 0.04 0.02 -0.07 -0.04 2.02 1.97 3kxfG1 GLN 7 HG2 0.03 0.05 0.03 -0.04 2.40 2.46 3kxfG1 GLN 7 HG3 0.05 -0.08 0.04 -0.04 2.39 2.36 3kxfG1 GLN 7 HE21 -0.01 0.23 0.11 -0.04 6.97 7.25 3kxfG1 GLN 7 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 3kxfG1 THR 8 H 0.03 0.03 0.21 -0.55 8.28 8.00 3kxfG1 THR 8 HA 0.04 0.37 0.98 -0.75 4.39 5.02 3kxfG1 THR 8 HB 0.03 -0.11 0.20 -0.04 4.32 4.41 3kxfG1 THR 8 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 3kxfG1 GLU 9 H 0.03 0.16 0.28 -0.55 8.60 8.52 3kxfG1 GLU 9 HA 0.02 0.32 0.96 -0.75 4.29 4.84 3kxfG1 GLU 9 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 3kxfG1 GLU 9 HB3 0.04 0.00 -0.02 -0.04 1.99 1.98 3kxfG1 GLU 9 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 3kxfG1 GLU 9 HG3 0.03 0.08 0.11 -0.04 2.34 2.52 3kxfG1 ILE 10 H 0.00 0.63 0.32 -0.55 8.25 8.65 3kxfG1 ILE 10 HA 0.01 0.12 0.97 -0.75 4.18 4.52 3kxfG1 ILE 10 HB -0.03 -0.01 0.02 -0.04 1.89 1.83 3kxfG1 ILE 10 HG12 -0.00 0.06 -0.05 -0.04 1.49 1.45 3kxfG1 ILE 10 HG13 0.01 -0.10 -0.68 -0.04 1.21 0.40 3kxfG1 ILE 10 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 3kxfG1 ILE 10 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 3kxfG1 SER 11 H 0.02 0.18 0.17 -0.55 8.46 8.29 3kxfG1 SER 11 HA -0.11 0.40 1.02 -0.75 4.49 5.04 3kxfG1 SER 11 HB2 0.14 -0.03 0.12 -0.04 3.95 4.14 3kxfG1 SER 11 HB3 0.36 0.04 0.00 -0.04 3.93 4.29 3kxfG1 VAL 12 H -0.14 0.54 0.36 -0.55 8.24 8.45 3kxfG1 VAL 12 HA 0.02 0.12 0.54 -0.75 4.13 4.05 3kxfG1 VAL 12 HB -0.04 0.02 0.01 -0.04 2.12 2.06 3kxfG1 VAL 12 HG13 -0.06 0.00 -0.26 -0.04 0.97 0.61 3kxfG1 VAL 12 HG23 -0.10 -0.01 -0.28 -0.04 0.95 0.52 3kxfG1 VAL 13 H 0.02 0.13 0.11 -0.55 8.24 7.94 3kxfG1 VAL 13 HA 0.07 0.32 0.87 -0.75 4.13 4.64 3kxfG1 VAL 13 HB 0.03 -0.03 0.05 -0.04 2.12 2.13 3kxfG1 VAL 13 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 3kxfG1 VAL 13 HG23 0.09 0.01 -0.17 -0.04 0.95 0.83 3kxfG1 GLU 14 H 0.00 0.30 0.17 -0.55 8.60 8.53 3kxfG1 GLU 14 HA -0.04 0.12 0.34 -0.75 4.29 3.96 3kxfG1 GLU 14 HB2 -0.02 -0.11 0.17 -0.04 2.09 2.08 3kxfG1 GLU 14 HB3 -0.03 0.09 -0.02 -0.04 1.99 2.00 3kxfG1 GLU 14 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 3kxfG1 GLU 14 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 3kxfG1 ASP 15 H -0.05 0.63 0.12 -0.55 8.40 8.55 3kxfG1 ASP 15 HA -0.05 -0.04 0.32 -0.75 4.63 4.10 3kxfG1 ASP 15 HB2 -0.03 0.22 0.17 -0.04 2.71 3.03 3kxfG1 ASP 15 HB3 -0.04 -0.04 0.11 -0.04 2.70 2.69 3kxfG1 GLU 16 H -0.04 0.43 -0.52 -0.55 8.60 7.92 3kxfG1 GLU 16 HA -0.05 0.06 0.57 -0.75 4.29 4.11 3kxfG1 GLU 16 HB2 -0.05 0.13 0.05 -0.04 2.09 2.18 3kxfG1 GLU 16 HB3 -0.05 0.06 0.03 -0.04 1.99 1.99 3kxfG1 GLU 16 HG2 -0.03 0.00 0.05 -0.04 2.34 2.32 3kxfG1 GLU 16 HG3 -0.02 0.08 -0.03 -0.04 2.34 2.33 3kxfG1 ASP 17 H -0.07 0.14 0.19 -0.55 8.40 8.11 3kxfG1 ASP 17 HA -0.13 0.26 0.97 -0.75 4.63 4.97 3kxfG1 ASP 17 HB2 -0.09 -0.04 0.11 -0.04 2.71 2.65 3kxfG1 ASP 17 HB3 -0.14 0.08 -0.01 -0.04 2.70 2.60 3kxfG1 VAL 18 H -0.22 0.58 0.27 -0.55 8.24 8.32 3kxfG1 VAL 18 HA -0.15 0.18 0.92 -0.75 4.13 4.33 3kxfG1 VAL 18 HB -0.31 -0.06 0.00 -0.04 2.12 1.71 3kxfG1 VAL 18 HG13 -0.16 0.01 -0.21 -0.04 0.97 0.57 3kxfG1 VAL 18 HG23 -0.15 0.03 -0.29 -0.04 0.95 0.50 3kxfG1 THR 19 H -0.15 0.21 0.06 -0.55 8.28 7.85 3kxfG1 THR 19 HA -0.30 0.34 1.07 -0.75 4.39 4.74 3kxfG1 THR 19 HB -0.09 -0.03 0.10 -0.04 4.32 4.25 3kxfG1 THR 19 HG23 -0.08 -0.01 -0.24 -0.04 1.22 0.85 3kxfG1 LEU 20 H -0.35 0.64 0.20 -0.55 8.37 8.32 3kxfG1 LEU 20 HA -0.02 0.05 0.68 -0.75 4.35 4.31 3kxfG1 LEU 20 HB2 -0.24 -0.04 0.08 -0.04 1.64 1.41 3kxfG1 LEU 20 HB3 0.12 0.04 -0.06 -0.04 1.64 1.70 3kxfG1 LEU 20 HG -0.37 -0.03 -0.15 -0.04 1.64 1.05 3kxfG1 LEU 20 HD13 -0.33 0.01 -0.11 -0.04 0.93 0.45 3kxfG1 LEU 20 HD23 -0.07 0.01 -0.18 -0.04 0.89 0.61 3kxfG1 ASP 21 H 0.12 0.14 0.16 -0.55 8.40 8.27 3kxfG1 ASP 21 HA 0.18 0.06 0.65 -0.75 4.63 4.76 3kxfG1 ASP 21 HB2 0.09 -0.06 0.13 -0.04 2.71 2.83 3kxfG1 ASP 21 HB3 0.10 0.04 -0.03 -0.04 2.70 2.77 3kxfG1 CYS 22 H 0.28 0.13 0.19 -0.55 8.50 8.56 3kxfG1 CYS 22 HA 0.16 0.30 0.90 -0.75 4.58 5.19 3kxfG1 CYS 22 HB2 0.24 0.04 -0.20 -0.04 2.97 3.01 3kxfG1 CYS 22 HB3 0.44 -0.12 -0.15 -0.04 2.97 3.10 3kxfG1 VAL 23 H 0.11 0.49 0.29 -0.55 8.24 8.58 3kxfG1 VAL 23 HA 0.06 0.40 1.01 -0.75 4.13 4.84 3kxfG1 VAL 23 HB 0.05 -0.06 0.08 -0.04 2.12 2.14 3kxfG1 VAL 23 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 3kxfG1 VAL 23 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 3kxfG1 TYR 24 H -0.29 0.51 0.30 -0.55 8.29 8.26 3kxfG1 TYR 24 HA -0.03 0.21 1.15 -0.75 4.56 5.14 3kxfG1 TYR 24 HB2 -0.11 0.06 0.09 -0.04 3.06 3.05 3kxfG1 TYR 24 HB3 -0.04 -0.09 -0.13 -0.04 2.98 2.68 3kxfG1 TYR 24 HD2 -0.04 -0.05 -0.32 -0.04 7.15 6.70 3kxfG1 TYR 24 HE2 0.15 0.00 -0.30 -0.04 6.85 6.66 3kxfG1 GLU 25 H 0.09 0.71 0.33 -0.55 8.60 9.18 3kxfG1 GLU 25 HA -0.01 0.11 0.66 -0.75 4.29 4.31 3kxfG1 GLU 25 HB2 0.00 -0.04 0.05 -0.04 2.09 2.07 3kxfG1 GLU 25 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.87 3kxfG1 GLU 25 HG2 -0.02 0.03 0.07 -0.04 2.34 2.37 3kxfG1 GLU 25 HG3 -0.03 0.07 -0.14 -0.04 2.34 2.21 3kxfG1 THR 26 H 0.02 0.29 0.13 -0.55 8.28 8.16 3kxfG1 THR 26 HA -0.07 0.30 0.96 -0.75 4.39 4.82 3kxfG1 THR 26 HB -0.15 0.11 -0.08 -0.04 4.32 4.15 3kxfG1 THR 26 HG23 -0.23 -0.02 0.01 -0.04 1.22 0.94 3kxfG1 ARG 27 H -0.02 0.19 0.14 -0.55 8.46 8.22 3kxfG1 ARG 27 HA 0.02 0.18 0.74 -0.75 4.34 4.53 3kxfG1 ARG 27 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 3kxfG1 ARG 27 HB3 0.02 -0.02 0.03 -0.04 1.80 1.78 3kxfG1 ARG 27 HG2 0.02 -0.02 0.05 -0.04 1.67 1.67 3kxfG1 ARG 27 HG3 0.02 0.02 0.16 -0.04 1.67 1.83 3kxfG1 ARG 27 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 3kxfG1 ARG 27 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 3kxfG1 ASP 28 H 0.01 -0.05 -0.23 -0.55 8.40 7.58 3kxfG1 ASP 28 HA 0.10 0.18 0.58 -0.75 4.63 4.73 3kxfG1 ASP 28 HB2 0.08 0.03 -0.04 -0.04 2.71 2.74 3kxfG1 ASP 28 HB3 0.21 -0.18 0.09 -0.04 2.70 2.78 3kxfG1 THR 29 H 0.18 -0.02 0.18 -0.55 8.28 8.08 3kxfG1 THR 29 HA 0.21 0.27 0.84 -0.75 4.39 4.96 3kxfG1 THR 29 HB 0.09 0.03 0.06 -0.04 4.32 4.46 3kxfG1 THR 29 HG23 0.08 0.02 -0.10 -0.04 1.22 1.18 3kxfG1 THR 30 H 0.22 -0.02 0.13 -0.55 8.28 8.07 3kxfG1 THR 30 HA -0.05 0.18 0.91 -0.75 4.39 4.68 3kxfG1 THR 30 HB 0.09 -0.04 0.12 -0.04 4.32 4.45 3kxfG1 THR 30 HG23 0.08 0.02 -0.01 -0.04 1.22 1.27 3kxfG1 TYR 31 H -0.33 0.22 0.23 -0.55 8.29 7.85 3kxfG1 TYR 31 HA 0.12 0.12 0.80 -0.75 4.56 4.84 3kxfG1 TYR 31 HB2 -0.28 0.12 -0.00 -0.04 3.06 2.85 3kxfG1 TYR 31 HB3 -0.08 -0.02 -0.24 -0.04 2.98 2.61 3kxfG1 TYR 31 HD2 -0.17 -0.06 -0.49 -0.04 7.15 6.40 3kxfG1 TYR 31 HE2 -0.02 0.09 -0.26 -0.04 6.85 6.62 3kxfG1 TYR 32 H -0.49 0.83 0.38 -0.55 8.29 8.46 3kxfG1 TYR 32 HA -0.44 0.23 0.98 -0.75 4.56 4.58 3kxfG1 TYR 32 HB2 -0.52 -0.03 -0.02 -0.04 3.06 2.46 3kxfG1 TYR 32 HB3 -0.77 -0.08 -0.15 -0.04 2.98 1.93 3kxfG1 TYR 32 HD2 -1.23 -0.06 -0.32 -0.04 7.15 5.50 3kxfG1 TYR 32 HE2 -1.30 0.09 -0.16 -0.04 6.85 5.44 3kxfG1 LEU 33 H -0.38 0.53 0.35 -0.55 8.37 8.32 3kxfG1 LEU 33 HA -0.43 0.33 1.23 -0.75 4.35 4.72 3kxfG1 LEU 33 HB2 -0.70 -0.05 0.03 -0.04 1.64 0.88 3kxfG1 LEU 33 HB3 -0.11 0.05 -0.05 -0.04 1.64 1.49 3kxfG1 LEU 33 HG -0.41 -0.01 -0.18 -0.04 1.64 1.00 3kxfG1 LEU 33 HD13 -0.46 -0.02 -0.24 -0.04 0.93 0.18 3kxfG1 LEU 33 HD23 -0.14 0.04 -0.20 -0.04 0.89 0.55 3kxfG1 PHE 34 H -0.14 0.57 0.31 -0.55 8.34 8.53 3kxfG1 PHE 34 HA 0.11 0.33 1.04 -0.75 4.62 5.35 3kxfG1 PHE 34 HB2 -0.13 -0.07 0.03 -0.04 3.15 2.95 3kxfG1 PHE 34 HB3 0.30 0.01 -0.15 -0.04 3.06 3.17 3kxfG1 PHE 34 HD2 0.07 0.09 -0.03 -0.04 7.28 7.37 3kxfG1 PHE 34 HE2 0.18 -0.01 -0.11 -0.04 7.38 7.40 3kxfG1 PHE 34 HZ 0.10 0.00 -0.10 -0.04 7.32 7.28 3kxfG1 TRP 35 H 0.22 0.47 0.35 -0.55 7.97 8.46 3kxfG1 TRP 35 HA 0.16 0.40 0.65 -0.75 4.62 5.08 3kxfG1 TRP 35 HB2 -0.19 -0.12 0.17 -0.04 3.23 3.05 3kxfG1 TRP 35 HB3 -0.19 0.01 -0.03 -0.04 3.23 2.98 3kxfG1 TRP 35 HD1 -0.35 -0.05 -0.21 -0.04 7.22 6.57 3kxfG1 TRP 35 HE1 -0.67 0.31 -0.06 -0.04 10.20 9.73 3kxfG1 TRP 35 HE3 0.08 0.04 -0.26 -0.04 7.59 7.41 3kxfG1 TRP 35 HZ2 0.09 -0.01 -0.20 -0.04 7.44 7.27 3kxfG1 TRP 35 HZ3 0.13 0.04 -0.35 -0.04 7.13 6.91 3kxfG1 TRP 35 HH2 0.10 -0.00 -0.39 -0.04 7.19 6.86 3kxfG1 TYR 36 H 0.50 0.70 0.27 -0.55 8.29 9.21 3kxfG1 TYR 36 HA 0.07 0.21 0.98 -0.75 4.56 5.06 3kxfG1 TYR 36 HB2 0.25 -0.00 -0.05 -0.04 3.06 3.22 3kxfG1 TYR 36 HB3 0.15 0.04 -0.17 -0.04 2.98 2.97 3kxfG1 TYR 36 HD2 -0.00 -0.07 -0.52 -0.04 7.15 6.52 3kxfG1 TYR 36 HE2 -0.62 0.03 -0.11 -0.04 6.85 6.10 3kxfG1 LYS 37 H 0.05 0.67 0.25 -0.55 8.42 8.83 3kxfG1 LYS 37 HA -0.28 0.17 0.94 -0.75 4.32 4.40 3kxfG1 LYS 37 HB2 -0.08 -0.03 -0.03 -0.04 1.87 1.69 3kxfG1 LYS 37 HB3 -0.03 0.02 0.18 -0.04 1.79 1.92 3kxfG1 LYS 37 HG2 -0.14 -0.02 -0.23 -0.04 1.46 1.03 3kxfG1 LYS 37 HG3 -0.62 0.03 -0.11 -0.04 1.46 0.72 3kxfG1 LYS 37 HD2 0.13 -0.03 -0.06 -0.04 1.69 1.69 3kxfG1 LYS 37 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.60 3kxfG1 LYS 37 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.85 3kxfG1 LYS 37 HE3 -0.00 0.10 -0.17 -0.04 2.99 2.88 3kxfG1 GLN 38 H -0.13 0.75 0.25 -0.55 8.47 8.80 3kxfG1 GLN 38 HA 0.05 0.42 1.01 -0.75 4.36 5.08 3kxfG1 GLN 38 HB2 0.25 -0.10 -0.02 -0.04 2.15 2.25 3kxfG1 GLN 38 HB3 0.13 -0.06 0.25 -0.04 2.02 2.30 3kxfG1 GLN 38 HG2 0.06 -0.01 -0.12 -0.04 2.40 2.29 3kxfG1 GLN 38 HG3 0.07 0.30 -0.09 -0.04 2.39 2.63 3kxfG1 GLN 38 HE21 0.02 -0.10 -0.01 -0.04 6.97 6.83 3kxfG1 GLN 38 HE22 0.03 0.38 0.04 -0.04 7.69 8.09 3kxfG1 PRO 39 HA -0.04 0.18 0.68 -0.51 4.44 4.75 3kxfG1 PRO 39 HB2 0.00 -0.06 0.10 -0.04 2.28 2.28 3kxfG1 PRO 39 HB3 -0.01 0.14 0.11 -0.04 2.02 2.21 3kxfG1 PRO 39 HG2 0.01 -0.14 -0.00 -0.04 2.03 1.86 3kxfG1 PRO 39 HG3 0.01 0.05 0.01 -0.04 2.03 2.05 3kxfG1 PRO 39 HD2 0.02 0.40 0.15 -0.04 3.68 4.20 3kxfG1 PRO 39 HD3 -0.02 0.11 -0.22 -0.04 3.65 3.48 3kxfG1 PRO 40 HA 0.02 0.10 0.30 -0.51 4.44 4.34 3kxfG1 PRO 40 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 3kxfG1 PRO 40 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 3kxfG1 PRO 40 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 3kxfG1 PRO 40 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 3kxfG1 PRO 40 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 3kxfG1 PRO 40 HD3 -0.00 0.30 0.29 -0.04 3.65 4.19 3kxfG1 SER 41 H 0.01 0.04 -0.38 -0.55 8.46 7.59 3kxfG1 SER 41 HA 0.01 0.03 0.38 -0.75 4.49 4.16 3kxfG1 SER 41 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 3kxfG1 SER 41 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.89 3kxfG1 GLY 42 H 0.02 0.45 -0.25 -0.55 8.43 8.10 3kxfG1 GLY 42 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 3kxfG1 GLY 42 HA3 0.01 0.14 0.83 -0.51 4.01 4.48 3kxfG1 GLU 43 H 0.02 0.02 -0.13 -0.55 8.60 7.96 3kxfG1 GLU 43 HA 0.01 0.08 0.40 -0.75 4.29 4.03 3kxfG1 GLU 43 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 3kxfG1 GLU 43 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 3kxfG1 GLU 43 HG2 0.04 0.04 -0.30 -0.04 2.34 2.08 3kxfG1 GLU 43 HG3 0.03 0.00 -0.08 -0.04 2.34 2.25 3kxfG1 LEU 44 H 0.05 0.11 0.14 -0.55 8.37 8.13 3kxfG1 LEU 44 HA 0.13 0.40 1.04 -0.75 4.35 5.17 3kxfG1 LEU 44 HB2 0.03 -0.06 0.13 -0.04 1.64 1.69 3kxfG1 LEU 44 HB3 0.20 -0.05 -0.09 -0.04 1.64 1.66 3kxfG1 LEU 44 HG -0.00 0.11 -0.23 -0.04 1.64 1.47 3kxfG1 LEU 44 HD13 -0.23 -0.01 -0.06 -0.04 0.93 0.59 3kxfG1 LEU 44 HD23 0.09 0.01 -0.19 -0.04 0.89 0.76 3kxfG1 VAL 45 H 0.13 0.91 0.33 -0.55 8.24 9.06 3kxfG1 VAL 45 HA 0.12 0.13 1.05 -0.75 4.13 4.67 3kxfG1 VAL 45 HB 0.06 -0.04 -0.06 -0.04 2.12 2.04 3kxfG1 VAL 45 HG13 0.03 0.04 0.07 -0.04 0.97 1.07 3kxfG1 VAL 45 HG23 0.06 0.04 -0.05 -0.04 0.95 0.95 3kxfG1 PHE 46 H 0.06 0.14 0.18 -0.55 8.34 8.17 3kxfG1 PHE 46 HA -1.52 0.04 0.49 -0.75 4.62 2.88 3kxfG1 PHE 46 HB2 -0.33 0.01 0.08 -0.04 3.15 2.87 3kxfG1 PHE 46 HB3 -0.16 -0.01 0.12 -0.04 3.06 2.96 3kxfG1 PHE 46 HD2 -0.18 -0.00 -0.18 -0.04 7.28 6.87 3kxfG1 PHE 46 HE2 0.11 0.03 -0.23 -0.04 7.38 7.25 3kxfG1 PHE 46 HZ -0.03 -0.11 -0.14 -0.04 7.32 7.00 3kxfG1 LEU 47 H -0.97 0.42 0.38 -0.55 8.37 7.65 3kxfG1 LEU 47 HA -0.18 0.16 0.90 -0.75 4.35 4.47 3kxfG1 LEU 47 HB2 -0.22 -0.01 0.15 -0.04 1.64 1.52 3kxfG1 LEU 47 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 3kxfG1 LEU 47 HG -0.14 0.12 -0.17 -0.04 1.64 1.41 3kxfG1 LEU 47 HD13 -0.06 -0.03 -0.36 -0.04 0.93 0.44 3kxfG1 LEU 47 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 3kxfG1 ILE 48 H -0.64 0.25 0.34 -0.55 8.25 7.65 3kxfG1 ILE 48 HA -0.61 0.20 0.93 -0.75 4.18 3.94 3kxfG1 ILE 48 HB -1.47 0.02 -0.20 -0.04 1.89 0.19 3kxfG1 ILE 48 HG12 -0.45 0.01 -0.18 -0.04 1.49 0.83 3kxfG1 ILE 48 HG13 -0.41 -0.06 0.20 -0.04 1.21 0.90 3kxfG1 ILE 48 HG23 -0.62 -0.01 -0.15 -0.04 0.93 0.11 3kxfG1 ILE 48 HD13 -1.33 -0.00 -0.00 -0.04 0.88 -0.50 3kxfG1 ARG 49 H 0.07 0.25 0.22 -0.55 8.46 8.44 3kxfG1 ARG 49 HA 0.14 0.44 0.78 -0.75 4.34 4.94 3kxfG1 ARG 49 HB2 0.62 -0.02 -0.03 -0.04 1.90 2.43 3kxfG1 ARG 49 HB3 0.10 -0.03 0.01 -0.04 1.80 1.85 3kxfG1 ARG 49 HG2 -0.22 -0.07 -0.08 -0.04 1.67 1.25 3kxfG1 ARG 49 HG3 -0.15 0.07 -0.05 -0.04 1.67 1.51 3kxfG1 ARG 49 HD2 -0.92 0.02 -0.11 -0.04 3.22 2.17 3kxfG1 ARG 49 HD3 0.10 0.00 -0.08 -0.04 3.22 3.20 3kxfG1 ARG 50 H -0.20 0.31 0.23 -0.55 8.46 8.25 3kxfG1 ARG 50 HA -0.26 0.10 0.81 -0.75 4.34 4.23 3kxfG1 ARG 50 HB2 -0.18 0.07 -0.26 -0.04 1.90 1.49 3kxfG1 ARG 50 HB3 -0.84 -0.02 -0.04 -0.04 1.80 0.87 3kxfG1 ARG 50 HG2 -0.64 -0.03 -0.11 -0.04 1.67 0.84 3kxfG1 ARG 50 HG3 -1.05 0.03 -0.30 -0.04 1.67 0.31 3kxfG1 ARG 50 HD2 -0.13 0.16 -0.01 -0.04 3.22 3.20 3kxfG1 ARG 50 HD3 -0.29 -0.15 0.13 -0.04 3.22 2.86 3kxfG1 ASN 51 H -0.40 0.18 0.18 -0.55 8.53 7.94 3kxfG1 ASN 51 HA -0.42 0.25 0.94 -0.75 4.76 4.78 3kxfG1 ASN 51 HB2 -1.03 -0.01 0.07 -0.04 2.88 1.86 3kxfG1 ASN 51 HB3 -1.42 -0.00 0.09 -0.04 2.79 1.42 3kxfG1 ASN 51 HD21 -0.04 0.04 -0.03 -0.04 7.03 6.96 3kxfG1 ASN 51 HD22 -0.18 0.01 0.02 -0.04 7.74 7.54 3kxfG1 SER 52 H -0.55 0.64 0.38 -0.55 8.46 8.38 3kxfG1 SER 52 HA -0.19 0.07 0.30 -0.75 4.49 3.92 3kxfG1 SER 52 HB2 -0.58 0.10 0.11 -0.04 3.95 3.54 3kxfG1 SER 52 HB3 -1.69 -0.01 0.10 -0.04 3.93 2.29 3kxfG1 PHE 53 H -0.91 -0.04 -0.61 -0.55 8.34 6.22 3kxfG1 PHE 53 HA 0.02 0.24 0.86 -0.75 4.62 4.98 3kxfG1 PHE 53 HB2 -0.03 0.01 0.19 -0.04 3.15 3.28 3kxfG1 PHE 53 HB3 -0.05 0.02 0.03 -0.04 3.06 3.01 3kxfG1 PHE 53 HD2 -0.09 0.02 -0.08 -0.04 7.28 7.10 3kxfG1 PHE 53 HE2 -0.21 -0.00 -0.03 -0.04 7.38 7.09 3kxfG1 PHE 53 HZ -0.15 0.01 -0.03 -0.04 7.32 7.11 3kxfG1 ASP 54 H -0.06 0.41 -0.14 -0.55 8.40 8.06 3kxfG1 ASP 54 HA 0.10 0.11 0.82 -0.75 4.63 4.91 3kxfG1 ASP 54 HB2 -0.14 0.10 0.12 -0.04 2.71 2.75 3kxfG1 ASP 54 HB3 0.00 0.07 0.18 -0.04 2.70 2.91 3kxfG1 GLU 55 H 0.09 0.07 0.15 -0.55 8.60 8.37 3kxfG1 GLU 55 HA 0.13 0.14 0.75 -0.75 4.29 4.55 3kxfG1 GLU 55 HB2 0.09 0.04 0.08 -0.04 2.09 2.26 3kxfG1 GLU 55 HB3 0.10 -0.13 0.11 -0.04 1.99 2.03 3kxfG1 GLU 55 HG2 0.08 0.03 0.06 -0.04 2.34 2.48 3kxfG1 GLU 55 HG3 0.08 0.02 0.04 -0.04 2.34 2.44 3kxfG1 GLN 56 H 0.15 0.06 0.13 -0.55 8.47 8.26 3kxfG1 GLN 56 HA 0.29 0.16 0.62 -0.75 4.36 4.67 3kxfG1 GLN 56 HB2 0.23 0.09 0.03 -0.04 2.15 2.46 3kxfG1 GLN 56 HB3 0.25 0.03 0.01 -0.04 2.02 2.28 3kxfG1 GLN 56 HG2 0.13 -0.15 0.15 -0.04 2.40 2.48 3kxfG1 GLN 56 HG3 0.12 0.04 -0.01 -0.04 2.39 2.50 3kxfG1 GLN 56 HE21 0.07 0.01 0.04 -0.04 6.97 7.05 3kxfG1 GLN 56 HE22 0.10 -0.02 -0.14 -0.04 7.69 7.59 3kxfG1 ASN 57 H 0.13 -0.01 0.05 -0.55 8.53 8.16 3kxfG1 ASN 57 HA 0.13 0.02 0.32 -0.75 4.76 4.48 3kxfG1 ASN 57 HB2 0.09 -0.02 0.14 -0.04 2.88 3.05 3kxfG1 ASN 57 HB3 0.09 0.00 0.14 -0.04 2.79 2.99 3kxfG1 ASN 57 HD21 0.05 0.02 -0.00 -0.04 7.03 7.06 3kxfG1 ASN 57 HD22 0.06 -0.01 0.03 -0.04 7.74 7.77 3kxfG1 GLU 58 H 0.22 0.20 0.15 -0.55 8.60 8.63 3kxfG1 GLU 58 HA 0.18 0.10 0.65 -0.75 4.29 4.47 3kxfG1 GLU 58 HB2 0.19 0.13 -0.04 -0.04 2.09 2.33 3kxfG1 GLU 58 HB3 0.45 -0.06 0.26 -0.04 1.99 2.60 3kxfG1 GLU 58 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 3kxfG1 GLU 58 HG3 0.45 -0.10 0.06 -0.04 2.34 2.71 3kxfG1 ILE 59 H 0.13 0.16 -0.07 -0.55 8.25 7.92 3kxfG1 ILE 59 HA 0.10 0.22 0.60 -0.75 4.18 4.34 3kxfG1 ILE 59 HB 0.06 -0.02 0.22 -0.04 1.89 2.11 3kxfG1 ILE 59 HG12 0.06 0.02 -0.03 -0.04 1.49 1.50 3kxfG1 ILE 59 HG13 0.09 -0.13 0.02 -0.04 1.21 1.14 3kxfG1 ILE 59 HG23 0.01 0.04 -0.00 -0.04 0.93 0.94 3kxfG1 ILE 59 HD13 0.05 0.00 0.00 -0.04 0.88 0.89 3kxfG1 SER 60 H 0.34 0.40 -0.35 -0.55 8.46 8.31 3kxfG1 SER 60 HA 0.15 -0.02 0.44 -0.75 4.49 4.30 3kxfG1 SER 60 HB2 0.33 -0.04 0.01 -0.04 3.95 4.21 3kxfG1 SER 60 HB3 0.60 0.02 0.12 -0.04 3.93 4.63 3kxfG1 GLY 61 H 0.05 0.25 0.30 -0.55 8.43 8.48 3kxfG1 GLY 61 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.81 3kxfG1 GLY 61 HA3 -0.04 -0.05 0.55 -0.51 4.01 3.96 3kxfG1 ARG 62 H -0.18 0.07 0.20 -0.55 8.46 8.00 3kxfG1 ARG 62 HA -0.11 0.06 0.49 -0.75 4.34 4.03 3kxfG1 ARG 62 HB2 -0.36 -0.05 0.11 -0.04 1.90 1.56 3kxfG1 ARG 62 HB3 -0.17 0.19 0.10 -0.04 1.80 1.89 3kxfG1 ARG 62 HG2 -0.12 0.03 0.03 -0.04 1.67 1.57 3kxfG1 ARG 62 HG3 -0.16 -0.10 0.12 -0.04 1.67 1.49 3kxfG1 ARG 62 HD2 -0.11 -0.03 0.02 -0.04 3.22 3.06 3kxfG1 ARG 62 HD3 -0.21 -0.05 0.03 -0.04 3.22 2.96 3kxfG1 TYR 63 H -0.21 0.07 -0.02 -0.55 8.29 7.59 3kxfG1 TYR 63 HA -0.48 0.15 0.58 -0.75 4.56 4.06 3kxfG1 TYR 63 HB2 -0.06 0.19 0.11 -0.04 3.06 3.26 3kxfG1 TYR 63 HB3 -0.84 -0.04 -0.01 -0.04 2.98 2.05 3kxfG1 TYR 63 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.10 3kxfG1 TYR 63 HE2 0.05 -0.00 -0.03 -0.04 6.85 6.82 3kxfG1 SER 64 H -0.76 0.35 0.25 -0.55 8.46 7.75 3kxfG1 SER 64 HA -0.03 0.31 0.71 -0.75 4.49 4.73 3kxfG1 SER 64 HB2 -0.02 -0.08 -0.08 -0.04 3.95 3.72 3kxfG1 SER 64 HB3 -0.09 0.14 -0.28 -0.04 3.93 3.66 3kxfG1 TRP 65 H 0.53 0.26 0.21 -0.55 7.97 8.42 3kxfG1 TRP 65 HA -0.03 0.27 0.89 -0.75 4.62 4.99 3kxfG1 TRP 65 HB2 0.15 0.03 0.06 -0.04 3.23 3.44 3kxfG1 TRP 65 HB3 -0.03 -0.00 -0.05 -0.04 3.23 3.10 3kxfG1 TRP 65 HD1 -0.91 0.14 -0.14 -0.04 7.22 6.27 3kxfG1 TRP 65 HE1 -1.38 -0.02 -0.10 -0.04 10.20 8.66 3kxfG1 TRP 65 HE3 0.08 0.14 0.14 -0.04 7.59 7.90 3kxfG1 TRP 65 HZ2 -0.52 -0.03 -0.14 -0.04 7.44 6.71 3kxfG1 TRP 65 HZ3 0.11 0.00 -0.06 -0.04 7.13 7.14 3kxfG1 TRP 65 HH2 0.13 0.05 -0.07 -0.04 7.19 7.26 3kxfG1 ASN 66 H 0.31 0.47 -0.04 -0.55 8.53 8.73 3kxfG1 ASN 66 HA 0.28 0.08 0.75 -0.75 4.76 5.11 3kxfG1 ASN 66 HB2 0.11 0.06 -0.25 -0.04 2.88 2.76 3kxfG1 ASN 66 HB3 0.14 -0.00 0.07 -0.04 2.79 2.96 3kxfG1 ASN 66 HD21 0.06 -0.02 -0.08 -0.04 7.03 6.96 3kxfG1 ASN 66 HD22 0.06 0.03 -0.08 -0.04 7.74 7.71 3kxfG1 PHE 67 H 0.50 0.17 -0.05 -0.55 8.34 8.41 3kxfG1 PHE 67 HA 0.48 0.26 0.64 -0.75 4.62 5.24 3kxfG1 PHE 67 HB2 0.27 0.00 -0.04 -0.04 3.15 3.34 3kxfG1 PHE 67 HB3 0.15 0.02 0.03 -0.04 3.06 3.22 3kxfG1 PHE 67 HD2 0.01 0.06 -0.13 -0.04 7.28 7.18 3kxfG1 PHE 67 HE2 0.01 0.09 -0.13 -0.04 7.38 7.30 3kxfG1 PHE 67 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.17 3kxfG1 GLN 68 H 0.12 0.50 0.20 -0.55 8.47 8.74 3kxfG1 GLN 68 HA -0.09 0.09 0.75 -0.75 4.36 4.36 3kxfG1 GLN 68 HB2 0.04 0.10 0.16 -0.04 2.15 2.41 3kxfG1 GLN 68 HB3 -0.03 -0.17 0.15 -0.04 2.02 1.93 3kxfG1 GLN 68 HG2 0.05 0.01 -0.14 -0.04 2.40 2.29 3kxfG1 GLN 68 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 3kxfG1 GLN 68 HE21 0.01 0.01 0.00 -0.04 6.97 6.96 3kxfG1 GLN 68 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 3kxfG1 LYS 69 H -0.37 0.38 0.16 -0.55 8.42 8.03 3kxfG1 LYS 69 HA -0.37 0.06 0.29 -0.75 4.32 3.55 3kxfG1 LYS 69 HB2 -0.32 0.12 0.15 -0.04 1.87 1.78 3kxfG1 LYS 69 HB3 -0.09 -0.03 0.06 -0.04 1.79 1.69 3kxfG1 LYS 69 HG2 0.06 -0.03 0.06 -0.04 1.46 1.51 3kxfG1 LYS 69 HG3 0.06 0.01 0.09 -0.04 1.46 1.58 3kxfG1 LYS 69 HD2 0.08 0.16 0.13 -0.04 1.69 2.02 3kxfG1 LYS 69 HD3 0.04 -0.08 0.02 -0.04 1.68 1.61 3kxfG1 LYS 69 HE2 0.12 -0.05 0.04 -0.04 2.99 3.06 3kxfG1 LYS 69 HE3 0.07 0.08 0.08 -0.04 2.99 3.17 3kxfG1 SER 70 H -0.09 0.02 -0.24 -0.55 8.46 7.61 3kxfG1 SER 70 HA -0.03 0.16 0.52 -0.75 4.49 4.39 3kxfG1 SER 70 HB2 -0.02 0.05 0.00 -0.04 3.95 3.94 3kxfG1 SER 70 HB3 -0.02 0.02 0.08 -0.04 3.93 3.96 3kxfG1 THR 71 H -0.08 0.13 -0.13 -0.55 8.28 7.65 3kxfG1 THR 71 HA -0.07 0.23 0.85 -0.75 4.39 4.65 3kxfG1 THR 71 HB -0.04 0.03 0.13 -0.04 4.32 4.39 3kxfG1 THR 71 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 3kxfG1 SER 72 H -0.17 0.16 -0.43 -0.55 8.46 7.47 3kxfG1 SER 72 HA -0.50 0.01 0.24 -0.75 4.49 3.48 3kxfG1 SER 72 HB2 -0.42 0.14 -0.01 -0.04 3.95 3.62 3kxfG1 SER 72 HB3 -1.45 -0.16 0.24 -0.04 3.93 2.51 3kxfG1 SER 73 H -0.06 0.41 -0.01 -0.55 8.46 8.25 3kxfG1 SER 73 HA 0.17 0.37 1.04 -0.75 4.49 5.32 3kxfG1 SER 73 HB2 0.15 -0.07 0.20 -0.04 3.95 4.19 3kxfG1 SER 73 HB3 0.05 0.11 -0.02 -0.04 3.93 4.03 3kxfG1 PHE 74 H 0.47 0.32 0.08 -0.55 8.34 8.65 3kxfG1 PHE 74 HA 0.49 0.14 0.50 -0.75 4.62 5.00 3kxfG1 PHE 74 HB2 0.60 0.02 -0.32 -0.04 3.15 3.40 3kxfG1 PHE 74 HB3 0.41 -0.01 -0.07 -0.04 3.06 3.35 3kxfG1 PHE 74 HD2 0.31 -0.00 -0.20 -0.04 7.28 7.35 3kxfG1 PHE 74 HE2 0.16 0.03 -0.27 -0.04 7.38 7.26 3kxfG1 PHE 74 HZ -0.25 0.01 -0.22 -0.04 7.32 6.82 3kxfG1 ASN 75 H 0.32 0.13 0.04 -0.55 8.53 8.47 3kxfG1 ASN 75 HA 0.32 0.03 0.47 -0.75 4.76 4.82 3kxfG1 ASN 75 HB2 0.10 -0.01 0.06 -0.04 2.88 2.98 3kxfG1 ASN 75 HB3 0.04 0.10 -0.07 -0.04 2.79 2.83 3kxfG1 ASN 75 HD21 0.08 0.02 0.02 -0.04 7.03 7.11 3kxfG1 ASN 75 HD22 0.07 0.01 -0.00 -0.04 7.74 7.78 3kxfG1 PHE 76 H -0.04 0.75 0.34 -0.55 8.34 8.84 3kxfG1 PHE 76 HA -0.79 0.14 0.89 -0.75 4.62 4.11 3kxfG1 PHE 76 HB2 -2.11 0.05 -0.02 -0.04 3.15 1.03 3kxfG1 PHE 76 HB3 -1.40 -0.04 0.10 -0.04 3.06 1.67 3kxfG1 PHE 76 HD2 -1.62 -0.00 -0.09 -0.04 7.28 5.53 3kxfG1 PHE 76 HE2 -1.46 -0.02 -0.10 -0.04 7.38 5.76 3kxfG1 PHE 76 HZ -1.82 -0.00 -0.11 -0.04 7.32 5.35 3kxfG1 THR 77 H -0.92 0.44 0.26 -0.55 8.28 7.51 3kxfG1 THR 77 HA -0.66 0.33 1.20 -0.75 4.39 4.51 3kxfG1 THR 77 HB -0.37 0.12 0.07 -0.04 4.32 4.11 3kxfG1 THR 77 HG23 -0.27 -0.02 -0.30 -0.04 1.22 0.60 3kxfG1 ILE 78 H -0.61 0.56 0.29 -0.55 8.25 7.95 3kxfG1 ILE 78 HA -0.35 0.19 0.82 -0.75 4.18 4.08 3kxfG1 ILE 78 HB -0.35 -0.08 0.08 -0.04 1.89 1.51 3kxfG1 ILE 78 HG12 -0.21 0.03 -0.09 -0.04 1.49 1.17 3kxfG1 ILE 78 HG13 -1.21 -0.06 -0.27 -0.04 1.21 -0.37 3kxfG1 ILE 78 HG23 -0.09 -0.01 -0.25 -0.04 0.93 0.53 3kxfG1 ILE 78 HD13 -0.30 -0.00 -0.09 -0.04 0.88 0.44 3kxfG1 THR 79 H -0.19 0.47 0.05 -0.55 8.28 8.06 3kxfG1 THR 79 HA -0.14 0.07 0.88 -0.75 4.39 4.44 3kxfG1 THR 79 HB -0.10 -0.06 0.05 -0.04 4.32 4.18 3kxfG1 THR 79 HG23 -0.14 0.06 -0.10 -0.04 1.22 1.00 3kxfG1 ALA 80 H -0.09 0.16 -0.04 -0.55 8.40 7.88 3kxfG1 ALA 80 HA -0.07 0.13 0.27 -0.75 4.34 3.92 3kxfG1 ALA 80 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 3kxfG1 SER 81 H -0.09 0.54 -0.17 -0.55 8.46 8.19 3kxfG1 SER 81 HA -0.08 0.06 0.15 -0.75 4.49 3.87 3kxfG1 SER 81 HB2 -0.08 -0.01 -0.15 -0.04 3.95 3.67 3kxfG1 SER 81 HB3 -0.12 0.03 -0.10 -0.04 3.93 3.71 3kxfG1 GLN 82 H -0.04 0.21 0.13 -0.55 8.47 8.23 3kxfG1 GLN 82 HA -0.04 0.13 0.76 -0.75 4.36 4.46 3kxfG1 GLN 82 HB2 -0.03 -0.01 0.03 -0.04 2.15 2.10 3kxfG1 GLN 82 HB3 -0.03 -0.09 0.07 -0.04 2.02 1.94 3kxfG1 GLN 82 HG2 -0.04 0.02 -0.03 -0.04 2.40 2.30 3kxfG1 GLN 82 HG3 -0.05 0.22 -0.29 -0.04 2.39 2.23 3kxfG1 GLN 82 HE21 -0.06 -0.03 -0.00 -0.04 6.97 6.84 3kxfG1 GLN 82 HE22 -0.06 0.17 -0.00 -0.04 7.69 7.75 3kxfG1 VAL 83 H -0.03 0.17 0.06 -0.55 8.24 7.89 3kxfG1 VAL 83 HA -0.04 0.21 0.36 -0.75 4.13 3.91 3kxfG1 VAL 83 HB -0.01 -0.07 0.09 -0.04 2.12 2.09 3kxfG1 VAL 83 HG13 -0.01 0.05 -0.06 -0.04 0.97 0.91 3kxfG1 VAL 83 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 3kxfG1 VAL 84 H -0.01 0.03 -0.22 -0.55 8.24 7.50 3kxfG1 VAL 84 HA 0.01 0.10 0.34 -0.75 4.13 3.83 3kxfG1 VAL 84 HB 0.01 -0.03 -0.02 -0.04 2.12 2.03 3kxfG1 VAL 84 HG13 0.02 0.02 -0.01 -0.04 0.97 0.97 3kxfG1 VAL 84 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 3kxfG1 ASP 85 H 0.02 0.43 -0.55 -0.55 8.40 7.75 3kxfG1 ASP 85 HA 0.16 0.10 0.59 -0.75 4.63 4.73 3kxfG1 ASP 85 HB2 0.03 0.10 0.02 -0.04 2.71 2.82 3kxfG1 ASP 85 HB3 0.13 -0.03 0.03 -0.04 2.70 2.80 3kxfG1 SER 86 H 0.02 0.64 -0.08 -0.55 8.46 8.50 3kxfG1 SER 86 HA 0.03 0.08 0.47 -0.75 4.49 4.32 3kxfG1 SER 86 HB2 -0.01 -0.01 0.24 -0.04 3.95 4.13 3kxfG1 SER 86 HB3 -0.03 -0.01 0.18 -0.04 3.93 4.02 3kxfG1 ALA 87 H 0.10 0.44 0.47 -0.55 8.40 8.85 3kxfG1 ALA 87 HA -0.04 0.02 0.50 -0.75 4.34 4.06 3kxfG1 ALA 87 HB3 -0.30 0.04 -0.22 -0.04 1.41 0.90 3kxfG1 VAL 88 H -0.11 0.73 0.28 -0.55 8.24 8.58 3kxfG1 VAL 88 HA -0.06 0.13 0.94 -0.75 4.13 4.39 3kxfG1 VAL 88 HB -0.05 0.09 0.23 -0.04 2.12 2.34 3kxfG1 VAL 88 HG13 -0.42 -0.01 -0.15 -0.04 0.97 0.35 3kxfG1 VAL 88 HG23 -0.02 -0.01 0.00 -0.04 0.95 0.89 3kxfG1 TYR 89 H 0.07 0.73 0.31 -0.55 8.29 8.84 3kxfG1 TYR 89 HA 0.09 0.26 1.04 -0.75 4.56 5.19 3kxfG1 TYR 89 HB2 0.12 0.05 0.12 -0.04 3.06 3.31 3kxfG1 TYR 89 HB3 0.33 -0.04 -0.08 -0.04 2.98 3.15 3kxfG1 TYR 89 HD2 -0.00 0.03 -0.12 -0.04 7.15 7.02 3kxfG1 TYR 89 HE2 -0.03 0.08 -0.05 -0.04 6.85 6.81 3kxfG1 PHE 90 H 0.45 0.76 0.34 -0.55 8.34 9.33 3kxfG1 PHE 90 HA 0.18 0.10 0.97 -0.75 4.62 5.12 3kxfG1 PHE 90 HB2 0.27 -0.02 0.06 -0.04 3.15 3.42 3kxfG1 PHE 90 HB3 0.35 0.02 -0.14 -0.04 3.06 3.25 3kxfG1 PHE 90 HD2 0.12 -0.00 -0.14 -0.04 7.28 7.22 3kxfG1 PHE 90 HE2 0.01 0.07 -0.17 -0.04 7.38 7.25 3kxfG1 PHE 90 HZ -0.01 0.02 -0.10 -0.04 7.32 7.19 3kxfG1 CYS 91 H -0.04 0.12 0.17 -0.55 8.50 8.20 3kxfG1 CYS 91 HA -0.91 0.36 0.96 -0.75 4.58 4.24 3kxfG1 CYS 91 HB2 -1.45 0.01 -0.01 -0.04 2.97 1.48 3kxfG1 CYS 91 HB3 -0.34 -0.08 0.04 -0.04 2.97 2.54 3kxfG1 ALA 92 H -0.29 0.60 0.33 -0.55 8.40 8.50 3kxfG1 ALA 92 HA -0.30 0.26 0.97 -0.75 4.34 4.52 3kxfG1 ALA 92 HB3 -0.61 -0.02 -0.16 -0.04 1.41 0.58 3kxfG1 LEU 93 H -0.34 0.72 0.35 -0.55 8.37 8.56 3kxfG1 LEU 93 HA -0.47 0.25 1.06 -0.75 4.35 4.43 3kxfG1 LEU 93 HB2 -0.35 -0.02 -0.12 -0.04 1.64 1.11 3kxfG1 LEU 93 HB3 -0.25 0.04 0.03 -0.04 1.64 1.42 3kxfG1 LEU 93 HG -0.32 -0.01 -0.30 -0.04 1.64 0.96 3kxfG1 LEU 93 HD13 -0.61 -0.02 -0.10 -0.04 0.93 0.16 3kxfG1 LEU 93 HD23 -0.23 -0.01 -0.14 -0.04 0.89 0.47 3kxfG1 SER 94 H -0.69 0.47 0.34 -0.55 8.46 8.04 3kxfG1 SER 94 HA -0.37 0.13 0.68 -0.75 4.49 4.18 3kxfG1 SER 94 HB2 -0.49 -0.02 -0.07 -0.04 3.95 3.33 3kxfG1 SER 94 HB3 -1.52 -0.06 -0.06 -0.04 3.93 2.25 3kxfG1 GLY 95 H -0.18 0.19 0.16 -0.55 8.43 8.06 3kxfG1 GLY 95 HA2 0.01 0.10 0.77 -0.51 4.01 4.38 3kxfG1 GLY 95 HA3 0.00 -0.03 0.41 -0.51 4.01 3.89 3kxfG1 PHE 96 H -0.08 0.08 0.19 -0.55 8.34 7.97 3kxfG1 PHE 96 HA -0.02 0.23 0.50 -0.75 4.62 4.57 3kxfG1 PHE 96 HB2 -0.92 -0.04 0.09 -0.04 3.15 2.24 3kxfG1 PHE 96 HB3 -0.45 0.01 -0.02 -0.04 3.06 2.56 3kxfG1 PHE 96 HD2 -0.12 0.02 -0.07 -0.04 7.28 7.07 3kxfG1 PHE 96 HE2 -0.10 -0.02 -0.20 -0.04 7.38 7.02 3kxfG1 PHE 96 HZ -0.20 -0.04 -0.11 -0.04 7.32 6.92 3kxfG1 TYR 97 H -0.10 -0.04 -0.00 -0.55 8.29 7.60 3kxfG1 TYR 97 HA 0.09 0.19 0.48 -0.75 4.56 4.57 3kxfG1 TYR 97 HB2 0.06 -0.04 0.03 -0.04 3.06 3.08 3kxfG1 TYR 97 HB3 0.05 0.01 0.11 -0.04 2.98 3.11 3kxfG1 TYR 97 HD2 0.08 0.03 0.00 -0.04 7.15 7.23 3kxfG1 TYR 97 HE2 0.05 0.04 0.02 -0.04 6.85 6.92 3kxfG1 ASN 98 H 0.17 0.12 0.15 -0.55 8.53 8.42 3kxfG1 ASN 98 HA 0.07 0.18 0.28 -0.75 4.76 4.53 3kxfG1 ASN 98 HB2 0.05 0.06 0.05 -0.04 2.88 3.00 3kxfG1 ASN 98 HB3 0.07 0.02 0.13 -0.04 2.79 2.96 3kxfG1 ASN 98 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 3kxfG1 ASN 98 HD22 0.03 0.05 -0.05 -0.04 7.74 7.73 3kxfG1 THR 99 H 0.10 -0.02 -0.15 -0.55 8.28 7.66 3kxfG1 THR 99 HA 0.04 0.08 0.24 -0.75 4.39 3.99 3kxfG1 THR 99 HB 0.04 0.03 0.05 -0.04 4.32 4.40 3kxfG1 THR 99 HG23 0.04 -0.01 0.03 -0.04 1.22 1.23 3kxfG1 ASP 100 H 0.09 0.24 -0.65 -0.55 8.40 7.54 3kxfG1 ASP 100 HA 0.03 -0.05 0.37 -0.75 4.63 4.22 3kxfG1 ASP 100 HB2 0.02 0.28 -0.09 -0.04 2.71 2.88 3kxfG1 ASP 100 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.64 3kxfG1 LYS 101 H -0.01 0.02 0.22 -0.55 8.42 8.09 3kxfG1 LYS 101 HA -0.01 0.13 0.64 -0.75 4.32 4.33 3kxfG1 LYS 101 HB2 -0.03 -0.05 0.11 -0.04 1.87 1.85 3kxfG1 LYS 101 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 3kxfG1 LYS 101 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 3kxfG1 LYS 101 HG3 0.00 0.05 0.07 -0.04 1.46 1.54 3kxfG1 LYS 101 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3kxfG1 LYS 101 HD3 0.00 -0.00 0.03 -0.04 1.68 1.66 3kxfG1 LYS 101 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 3kxfG1 LYS 101 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.96 3kxfG1 LEU 102 H -0.02 0.16 0.17 -0.55 8.37 8.14 3kxfG1 LEU 102 HA -0.18 0.24 0.99 -0.75 4.35 4.65 3kxfG1 LEU 102 HB2 -0.05 0.04 -0.03 -0.04 1.64 1.56 3kxfG1 LEU 102 HB3 0.01 -0.03 0.12 -0.04 1.64 1.70 3kxfG1 LEU 102 HG -0.28 -0.02 -0.33 -0.04 1.64 0.98 3kxfG1 LEU 102 HD13 -0.20 0.04 -0.21 -0.04 0.93 0.52 3kxfG1 LEU 102 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 3kxfG1 ILE 103 H -0.24 0.80 0.32 -0.55 8.25 8.58 3kxfG1 ILE 103 HA -0.03 0.14 0.78 -0.75 4.18 4.32 3kxfG1 ILE 103 HB -0.14 -0.09 0.03 -0.04 1.89 1.65 3kxfG1 ILE 103 HG12 -0.14 0.10 -0.07 -0.04 1.49 1.34 3kxfG1 ILE 103 HG13 -0.10 0.03 -0.14 -0.04 1.21 0.97 3kxfG1 ILE 103 HG23 -0.03 0.04 -0.19 -0.04 0.93 0.71 3kxfG1 ILE 103 HD13 -0.05 0.00 -0.31 -0.04 0.88 0.48 3kxfG1 PHE 104 H 0.16 0.19 0.22 -0.55 8.34 8.35 3kxfG1 PHE 104 HA -0.04 0.09 0.89 -0.75 4.62 4.80 3kxfG1 PHE 104 HB2 -0.09 -0.03 0.15 -0.04 3.15 3.14 3kxfG1 PHE 104 HB3 -0.08 0.20 0.03 -0.04 3.06 3.16 3kxfG1 PHE 104 HD2 -0.12 0.03 -0.09 -0.04 7.28 7.06 3kxfG1 PHE 104 HE2 -0.17 -0.02 -0.15 -0.04 7.38 7.00 3kxfG1 PHE 104 HZ -0.35 -0.02 -0.13 -0.04 7.32 6.78 3kxfG1 GLY 105 H 0.12 0.63 0.36 -0.55 8.43 9.00 3kxfG1 GLY 105 HA2 0.09 0.37 0.68 -0.51 4.01 4.63 3kxfG1 GLY 105 HA3 0.10 -0.10 0.37 -0.51 4.01 3.86 3kxfG1 THR 106 H 0.12 0.04 0.25 -0.55 8.28 8.13 3kxfG1 THR 106 HA 0.17 0.17 0.61 -0.75 4.39 4.59 3kxfG1 THR 106 HB 0.08 -0.01 0.13 -0.04 4.32 4.48 3kxfG1 THR 106 HG23 0.07 0.05 0.16 -0.04 1.22 1.46 3kxfG1 GLY 107 H 0.20 -0.13 -0.29 -0.55 8.43 7.67 3kxfG1 GLY 107 HA2 -0.27 0.06 0.35 -0.51 4.01 3.65 3kxfG1 GLY 107 HA3 -0.18 0.08 0.41 -0.51 4.01 3.81 3kxfG1 THR 108 H -0.15 0.24 0.21 -0.55 8.28 8.03 3kxfG1 THR 108 HA 0.02 0.30 0.57 -0.75 4.39 4.53 3kxfG1 THR 108 HB 0.14 -0.11 0.03 -0.04 4.32 4.34 3kxfG1 THR 108 HG23 0.05 -0.04 -0.45 -0.04 1.22 0.74 3kxfG1 ARG 109 H 0.02 1.06 0.35 -0.55 8.46 9.33 3kxfG1 ARG 109 HA 0.02 0.15 0.99 -0.75 4.34 4.74 3kxfG1 ARG 109 HB2 0.00 -0.00 0.12 -0.04 1.90 1.98 3kxfG1 ARG 109 HB3 0.02 0.08 0.33 -0.04 1.80 2.19 3kxfG1 ARG 109 HG2 0.02 -0.13 -0.12 -0.04 1.67 1.40 3kxfG1 ARG 109 HG3 0.01 0.12 -0.24 -0.04 1.67 1.52 3kxfG1 ARG 109 HD2 0.03 0.01 -0.01 -0.04 3.22 3.20 3kxfG1 ARG 109 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.11 3kxfG1 LEU 110 H 0.11 0.85 0.46 -0.55 8.37 9.25 3kxfG1 LEU 110 HA -0.02 0.14 0.95 -0.75 4.35 4.67 3kxfG1 LEU 110 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 3kxfG1 LEU 110 HB3 0.23 0.07 0.21 -0.04 1.64 2.11 3kxfG1 LEU 110 HG -0.04 -0.06 -0.47 -0.04 1.64 1.03 3kxfG1 LEU 110 HD13 -0.12 0.02 -0.20 -0.04 0.93 0.59 3kxfG1 LEU 110 HD23 -0.08 0.04 -0.15 -0.04 0.89 0.65 3kxfG1 GLN 111 H -0.11 0.84 0.30 -0.55 8.47 8.95 3kxfG1 GLN 111 HA -0.19 0.12 0.94 -0.75 4.36 4.47 3kxfG1 GLN 111 HB2 -0.38 -0.04 0.10 -0.04 2.15 1.79 3kxfG1 GLN 111 HB3 -0.40 0.01 0.00 -0.04 2.02 1.59 3kxfG1 GLN 111 HG2 -0.04 0.05 -0.23 -0.04 2.40 2.14 3kxfG1 GLN 111 HG3 -0.04 -0.01 -0.20 -0.04 2.39 2.10 3kxfG1 GLN 111 HE21 0.11 0.01 -0.05 -0.04 6.97 7.01 3kxfG1 GLN 111 HE22 0.05 -0.06 -0.11 -0.04 7.69 7.54 3kxfG1 VAL 112 H -0.23 0.22 0.09 -0.55 8.24 7.77 3kxfG1 VAL 112 HA -0.27 0.22 0.85 -0.75 4.13 4.17 3kxfG1 VAL 112 HB -0.10 0.02 -0.07 -0.04 2.12 1.93 3kxfG1 VAL 112 HG13 -0.07 -0.04 -0.66 -0.04 0.97 0.17 3kxfG1 VAL 112 HG23 -0.10 -0.00 -0.34 -0.04 0.95 0.47 3kxfG1 PHE 113 H -0.15 0.75 0.29 -0.55 8.34 8.68 3kxfG1 PHE 113 HA -0.03 0.16 0.79 -0.75 4.62 4.78 3kxfG1 PHE 113 HB2 -0.02 -0.01 0.03 -0.04 3.15 3.11 3kxfG1 PHE 113 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.08 3kxfG1 PHE 113 HD2 0.00 -0.01 -0.08 -0.04 7.28 7.14 3kxfG1 PHE 113 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.29 3kxfG1 PHE 113 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 3kxfG1 PRO 114 HA -0.01 0.03 0.51 -0.51 4.44 4.46 3kxfG1 PRO 114 HB2 -0.09 0.06 -0.14 -0.04 2.28 2.06 3kxfG1 PRO 114 HB3 -0.05 0.04 0.02 -0.04 2.02 2.00 3kxfG1 PRO 114 HG2 -0.09 -0.01 -0.04 -0.04 2.03 1.85 3kxfG1 PRO 114 HG3 -0.08 0.06 -0.07 -0.04 2.03 1.90 3kxfG1 PRO 114 HD2 0.11 0.10 0.17 -0.04 3.68 4.02 3kxfG1 PRO 114 HD3 0.10 0.19 0.19 -0.04 3.65 4.10 3kxfG1 ASN 115 H -0.03 0.15 0.14 -0.55 8.53 8.24 3kxfG1 ASN 115 HA -0.02 0.10 0.71 -0.75 4.76 4.79 3kxfG1 ASN 115 HB2 -0.02 0.01 0.14 -0.04 2.88 2.97 3kxfG1 ASN 115 HB3 -0.03 -0.00 0.21 -0.04 2.79 2.92 3kxfG1 ASN 115 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.97 3kxfG1 ASN 115 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 3kxfG1 ILE 116 H -0.06 0.17 0.10 -0.55 8.25 7.91 3kxfG1 ILE 116 HA -0.13 0.05 0.45 -0.75 4.18 3.80 3kxfG1 ILE 116 HB -0.08 -0.08 0.13 -0.04 1.89 1.81 3kxfG1 ILE 116 HG12 -0.12 -0.00 0.08 -0.04 1.49 1.41 3kxfG1 ILE 116 HG13 -0.21 0.23 0.10 -0.04 1.21 1.29 3kxfG1 ILE 116 HG23 -0.13 0.04 -0.28 -0.04 0.93 0.51 3kxfG1 ILE 116 HD13 -0.24 -0.01 -0.14 -0.04 0.88 0.45 3kxfG1 GLN 117 H -0.07 0.16 0.26 -0.55 8.47 8.28 3kxfG1 GLN 117 HA -0.02 0.07 0.41 -0.75 4.36 4.07 3kxfG1 GLN 117 HB2 -0.03 0.03 0.22 -0.04 2.15 2.33 3kxfG1 GLN 117 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 3kxfG1 GLN 117 HG2 -0.01 -0.00 0.04 -0.04 2.40 2.39 3kxfG1 GLN 117 HG3 -0.01 0.01 0.07 -0.04 2.39 2.41 3kxfG1 GLN 117 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 3kxfG1 GLN 117 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 3kxfG1 ASN 118 H -0.02 0.03 -0.05 -0.55 8.53 7.94 3kxfG1 ASN 118 HA 0.00 0.28 0.94 -0.75 4.76 5.24 3kxfG1 ASN 118 HB2 0.05 -0.06 0.15 -0.04 2.88 2.98 3kxfG1 ASN 118 HB3 0.03 0.05 0.08 -0.04 2.79 2.90 3kxfG1 ASN 118 HD21 0.02 0.00 -0.03 -0.04 7.03 6.99 3kxfG1 ASN 118 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 3kxfG1 PRO 119 HA -0.02 0.10 0.31 -0.51 4.44 4.32 3kxfG1 PRO 119 HB2 0.02 0.01 0.09 -0.04 2.28 2.36 3kxfG1 PRO 119 HB3 0.01 -0.11 0.07 -0.04 2.02 1.95 3kxfG1 PRO 119 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 3kxfG1 PRO 119 HG3 -0.02 0.06 -0.04 -0.04 2.03 1.99 3kxfG1 PRO 119 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 3kxfG1 PRO 119 HD3 -0.01 0.40 -0.39 -0.04 3.65 3.61 3kxfG1 ASP 120 H 0.01 0.60 0.27 -0.55 8.40 8.73 3kxfG1 ASP 120 HA 0.04 0.15 0.76 -0.75 4.63 4.83 3kxfG1 ASP 120 HB2 0.04 0.08 -0.06 -0.04 2.71 2.73 3kxfG1 ASP 120 HB3 0.07 -0.08 0.20 -0.04 2.70 2.85 3kxfG1 PRO 121 HA 0.06 0.26 0.31 -0.51 4.44 4.57 3kxfG1 PRO 121 HB2 0.20 0.02 -0.02 -0.04 2.28 2.44 3kxfG1 PRO 121 HB3 0.18 -0.08 0.09 -0.04 2.02 2.17 3kxfG1 PRO 121 HG2 0.10 0.01 -0.05 -0.04 2.03 2.06 3kxfG1 PRO 121 HG3 0.10 -0.03 0.02 -0.04 2.03 2.08 3kxfG1 PRO 121 HD2 0.06 0.22 -0.13 -0.04 3.68 3.79 3kxfG1 PRO 121 HD3 0.06 0.02 -0.08 -0.04 3.65 3.61 3kxfG1 ALA 122 H 0.02 0.38 0.41 -0.55 8.40 8.67 3kxfG1 ALA 122 HA -0.18 0.12 0.80 -0.75 4.34 4.32 3kxfG1 ALA 122 HB3 -0.24 0.01 -0.02 -0.04 1.41 1.13 3kxfG1 VAL 123 H -0.70 0.81 0.32 -0.55 8.24 8.12 3kxfG1 VAL 123 HA -0.13 0.26 1.13 -0.75 4.13 4.64 3kxfG1 VAL 123 HB -0.83 0.00 0.12 -0.04 2.12 1.36 3kxfG1 VAL 123 HG13 0.11 -0.00 -0.19 -0.04 0.97 0.85 3kxfG1 VAL 123 HG23 -0.53 -0.01 -0.19 -0.04 0.95 0.18 3kxfG1 TYR 124 H 0.05 0.86 0.39 -0.55 8.29 9.04 3kxfG1 TYR 124 HA -0.01 0.17 0.89 -0.75 4.56 4.85 3kxfG1 TYR 124 HB2 0.06 -0.02 0.08 -0.04 3.06 3.14 3kxfG1 TYR 124 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 3kxfG1 TYR 124 HD2 0.05 0.00 -0.03 -0.04 7.15 7.13 3kxfG1 TYR 124 HE2 0.22 -0.01 -0.06 -0.04 6.85 6.96 3kxfG1 GLN 125 H 0.16 0.19 0.19 -0.55 8.47 8.47 3kxfG1 GLN 125 HA 0.13 0.19 1.05 -0.75 4.36 4.98 3kxfG1 GLN 125 HB2 0.07 -0.02 0.03 -0.04 2.15 2.19 3kxfG1 GLN 125 HB3 0.08 -0.00 0.18 -0.04 2.02 2.23 3kxfG1 GLN 125 HG2 0.07 -0.04 -0.27 -0.04 2.40 2.12 3kxfG1 GLN 125 HG3 0.09 0.06 -0.11 -0.04 2.39 2.39 3kxfG1 GLN 125 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 3kxfG1 GLN 125 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 3kxfG1 LEU 126 H 0.12 0.80 0.33 -0.55 8.37 9.08 3kxfG1 LEU 126 HA 0.06 0.09 0.96 -0.75 4.35 4.71 3kxfG1 LEU 126 HB2 0.10 0.03 0.10 -0.04 1.64 1.82 3kxfG1 LEU 126 HB3 0.05 0.09 0.01 -0.04 1.64 1.75 3kxfG1 LEU 126 HG 0.04 0.02 -0.03 -0.04 1.64 1.63 3kxfG1 LEU 126 HD13 0.11 -0.03 -0.23 -0.04 0.93 0.73 3kxfG1 LEU 126 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 3kxfG1 ARG 127 H 0.04 0.13 0.15 -0.55 8.46 8.23 3kxfG1 ARG 127 HA 0.05 0.03 0.38 -0.75 4.34 4.05 3kxfG1 ARG 127 HB2 0.03 -0.00 0.12 -0.04 1.90 2.01 3kxfG1 ARG 127 HB3 0.02 0.05 0.04 -0.04 1.80 1.87 3kxfG1 ARG 127 HG2 0.03 -0.24 0.10 -0.04 1.67 1.52 3kxfG1 ARG 127 HG3 0.03 0.01 0.04 -0.04 1.67 1.70 3kxfG1 ARG 127 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 3kxfG1 ARG 127 HD3 0.02 0.09 -0.02 -0.04 3.22 3.27 3kxfG1 ASP 128 H 0.03 0.05 0.05 -0.55 8.40 7.98 3kxfG1 ASP 128 HA 0.01 0.16 0.38 -0.75 4.63 4.42 3kxfG1 ASP 128 HB2 0.02 -0.09 -0.31 -0.04 2.71 2.28 3kxfG1 ASP 128 HB3 0.01 0.17 -0.94 -0.04 2.70 1.90 3kxfG1 SER 129 H -0.00 0.07 0.07 -0.55 8.46 8.05 3kxfG1 SER 129 HA -0.01 0.03 0.26 -0.75 4.49 4.03 3kxfG1 SER 129 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 3kxfG1 SER 129 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 3kxfG1 LYS 130 H 0.00 0.11 -0.01 -0.55 8.42 7.97 3kxfG1 LYS 130 HA 0.01 0.04 0.08 -0.75 4.32 3.70 3kxfG1 LYS 130 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 3kxfG1 LYS 130 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 3kxfG1 LYS 130 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.42 3kxfG1 LYS 130 HG3 0.01 0.04 -0.13 -0.04 1.46 1.34 3kxfG1 LYS 130 HD2 0.02 -0.03 0.03 -0.04 1.69 1.66 3kxfG1 LYS 130 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 3kxfG1 LYS 130 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 3kxfG1 LYS 130 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 3kxfG1 SER 131 H 0.00 -0.02 -0.15 -0.55 8.46 7.74 3kxfG1 SER 131 HA 0.01 0.02 0.34 -0.75 4.49 4.10 3kxfG1 SER 131 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 3kxfG1 SER 131 HB3 0.00 0.01 0.10 -0.04 3.93 4.01 3kxfG1 SER 132 H 0.02 0.48 0.54 -0.55 8.46 8.96 3kxfG1 SER 132 HA 0.03 -0.02 0.43 -0.75 4.49 4.18 3kxfG1 SER 132 HB2 0.04 0.22 -0.12 -0.04 3.95 4.05 3kxfG1 SER 132 HB3 0.04 -0.20 0.09 -0.04 3.93 3.82 3kxfG1 ASP 133 H 0.06 0.04 0.14 -0.55 8.40 8.09 3kxfG1 ASP 133 HA 0.04 0.13 0.86 -0.75 4.63 4.90 3kxfG1 ASP 133 HB2 0.06 -0.11 0.25 -0.04 2.71 2.86 3kxfG1 ASP 133 HB3 0.06 0.14 0.09 -0.04 2.70 2.94 3kxfG1 LYS 134 H 0.09 -0.01 0.01 -0.55 8.42 7.95 3kxfG1 LYS 134 HA 0.08 0.20 0.73 -0.75 4.32 4.58 3kxfG1 LYS 134 HB2 0.11 0.04 -0.09 -0.04 1.87 1.88 3kxfG1 LYS 134 HB3 0.17 -0.11 0.23 -0.04 1.79 2.04 3kxfG1 LYS 134 HG2 0.14 -0.09 0.03 -0.04 1.46 1.50 3kxfG1 LYS 134 HG3 0.09 0.01 0.07 -0.04 1.46 1.58 3kxfG1 LYS 134 HD2 0.16 0.08 0.03 -0.04 1.69 1.91 3kxfG1 LYS 134 HD3 0.09 -0.03 0.04 -0.04 1.68 1.74 3kxfG1 LYS 134 HE2 0.06 -0.03 0.04 -0.04 2.99 3.02 3kxfG1 LYS 134 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 3kxfG1 SER 135 H 0.19 0.19 0.14 -0.55 8.46 8.43 3kxfG1 SER 135 HA 0.09 0.21 0.78 -0.75 4.49 4.82 3kxfG1 SER 135 HB2 0.09 0.02 -0.25 -0.04 3.95 3.76 3kxfG1 SER 135 HB3 0.13 -0.05 -0.13 -0.04 3.93 3.84 3kxfG1 VAL 136 H 0.13 0.51 0.21 -0.55 8.24 8.54 3kxfG1 VAL 136 HA 0.31 0.15 0.98 -0.75 4.13 4.81 3kxfG1 VAL 136 HB 0.07 0.09 0.09 -0.04 2.12 2.33 3kxfG1 VAL 136 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.86 3kxfG1 VAL 136 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.77 3kxfG1 CYS 137 H 0.37 0.83 0.43 -0.55 8.50 9.58 3kxfG1 CYS 137 HA 0.20 0.19 1.10 -0.75 4.58 5.32 3kxfG1 CYS 137 HB2 0.27 0.05 0.19 -0.04 2.97 3.44 3kxfG1 CYS 137 HB3 0.27 0.02 0.00 -0.04 2.97 3.22 3kxfG1 LEU 138 H 0.23 0.87 0.39 -0.55 8.37 9.31 3kxfG1 LEU 138 HA 0.28 0.28 1.17 -0.75 4.35 5.32 3kxfG1 LEU 138 HB2 0.18 0.00 -0.06 -0.04 1.64 1.72 3kxfG1 LEU 138 HB3 0.24 -0.04 0.12 -0.04 1.64 1.92 3kxfG1 LEU 138 HG 0.21 -0.03 -0.29 -0.04 1.64 1.49 3kxfG1 LEU 138 HD13 0.14 0.05 -0.04 -0.04 0.93 1.04 3kxfG1 LEU 138 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 3kxfG1 PHE 139 H 0.28 0.74 0.35 -0.55 8.34 9.15 3kxfG1 PHE 139 HA -0.13 0.37 1.15 -0.75 4.62 5.26 3kxfG1 PHE 139 HB2 -0.80 -0.01 -0.03 -0.04 3.15 2.26 3kxfG1 PHE 139 HB3 -0.53 -0.03 0.11 -0.04 3.06 2.56 3kxfG1 PHE 139 HD2 -0.55 0.12 -0.10 -0.04 7.28 6.71 3kxfG1 PHE 139 HE2 -0.62 -0.02 -0.15 -0.04 7.38 6.55 3kxfG1 PHE 139 HZ -0.52 -0.03 -0.05 -0.04 7.32 6.69 3kxfG1 THR 140 H -0.04 0.63 0.40 -0.55 8.28 8.72 3kxfG1 THR 140 HA -0.18 0.20 1.04 -0.75 4.39 4.70 3kxfG1 THR 140 HB 0.08 -0.05 -0.22 -0.04 4.32 4.09 3kxfG1 THR 140 HG23 0.25 0.03 -0.09 -0.04 1.22 1.37 3kxfG1 ASP 141 H -0.24 0.45 0.27 -0.55 8.40 8.33 3kxfG1 ASP 141 HA -0.18 -0.00 0.39 -0.75 4.63 4.08 3kxfG1 ASP 141 HB2 0.05 0.44 -0.15 -0.04 2.71 3.01 3kxfG1 ASP 141 HB3 0.03 -0.10 0.19 -0.04 2.70 2.79 3kxfG1 PHE 142 H -0.46 0.07 -0.63 -0.55 8.34 6.76 3kxfG1 PHE 142 HA -0.10 0.10 0.68 -0.75 4.62 4.55 3kxfG1 PHE 142 HB2 -0.12 -0.01 0.11 -0.04 3.15 3.09 3kxfG1 PHE 142 HB3 -0.28 0.01 0.04 -0.04 3.06 2.79 3kxfG1 PHE 142 HD2 -0.70 0.18 -0.28 -0.04 7.28 6.43 3kxfG1 PHE 142 HE2 -0.48 0.19 -0.25 -0.04 7.38 6.80 3kxfG1 PHE 142 HZ -0.20 0.03 -0.24 -0.04 7.32 6.87 3kxfG1 ASP 143 H 0.12 0.11 0.16 -0.55 8.40 8.25 3kxfG1 ASP 143 HA -0.10 0.17 0.77 -0.75 4.63 4.72 3kxfG1 ASP 143 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.82 3kxfG1 ASP 143 HB3 -0.01 0.12 0.12 -0.04 2.70 2.89 3kxfG1 SER 144 H -0.05 0.18 0.19 -0.55 8.46 8.23 3kxfG1 SER 144 HA -0.14 0.10 0.25 -0.75 4.49 3.96 3kxfG1 SER 144 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 3kxfG1 SER 144 HB3 -0.12 0.02 0.08 -0.04 3.93 3.87 3kxfG1 GLN 145 H 0.00 -0.03 -0.69 -0.55 8.47 7.20 3kxfG1 GLN 145 HA -0.03 0.11 0.43 -0.75 4.36 4.11 3kxfG1 GLN 145 HB2 0.02 -0.01 -0.03 -0.04 2.15 2.08 3kxfG1 GLN 145 HB3 0.00 0.03 0.05 -0.04 2.02 2.05 3kxfG1 GLN 145 HG2 0.00 -0.11 -0.03 -0.04 2.40 2.22 3kxfG1 GLN 145 HG3 0.01 0.03 -0.01 -0.04 2.39 2.37 3kxfG1 GLN 145 HE21 0.02 0.02 -0.10 -0.04 6.97 6.87 3kxfG1 GLN 145 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.51 3kxfG1 THR 146 H 0.05 0.31 -0.19 -0.55 8.28 7.90 3kxfG1 THR 146 HA -0.03 0.09 0.49 -0.75 4.39 4.20 3kxfG1 THR 146 HB -0.22 -0.04 -0.11 -0.04 4.32 3.91 3kxfG1 THR 146 HG23 -0.11 0.02 0.03 -0.04 1.22 1.12 3kxfG1 ASN 147 H -0.04 0.21 0.20 -0.55 8.53 8.36 3kxfG1 ASN 147 HA -0.03 0.14 0.84 -0.75 4.76 4.97 3kxfG1 ASN 147 HB2 -0.00 -0.04 0.04 -0.04 2.88 2.84 3kxfG1 ASN 147 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 3kxfG1 ASN 147 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 3kxfG1 ASN 147 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 3kxfG1 VAL 148 H 0.03 0.13 0.12 -0.55 8.24 7.97 3kxfG1 VAL 148 HA 0.04 0.13 0.81 -0.75 4.13 4.35 3kxfG1 VAL 148 HB 0.12 -0.02 0.04 -0.04 2.12 2.22 3kxfG1 VAL 148 HG13 0.26 0.03 -0.13 -0.04 0.97 1.09 3kxfG1 VAL 148 HG23 0.07 0.00 -0.17 -0.04 0.95 0.81 3kxfG1 SER 149 H 0.09 0.15 0.04 -0.55 8.46 8.19 3kxfG1 SER 149 HA 0.04 0.15 0.89 -0.75 4.49 4.83 3kxfG1 SER 149 HB2 0.02 0.09 -0.17 -0.04 3.95 3.86 3kxfG1 SER 149 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 3kxfG1 GLN 150 H 0.02 0.13 0.10 -0.55 8.47 8.18 3kxfG1 GLN 150 HA -0.01 0.03 0.53 -0.75 4.36 4.16 3kxfG1 GLN 150 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.22 3kxfG1 GLN 150 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 3kxfG1 GLN 150 HG2 0.03 -0.06 0.11 -0.04 2.40 2.44 3kxfG1 GLN 150 HG3 0.02 -0.02 0.08 -0.04 2.39 2.43 3kxfG1 GLN 150 HE21 0.07 -0.02 0.06 -0.04 6.97 7.04 3kxfG1 GLN 150 HE22 0.06 -0.05 0.02 -0.04 7.69 7.68 3kxfG1 SER 151 H -0.07 0.10 0.20 -0.55 8.46 8.15 3kxfG1 SER 151 HA -0.05 0.06 0.40 -0.75 4.49 4.14 3kxfG1 SER 151 HB2 -0.07 -0.09 0.15 -0.04 3.95 3.90 3kxfG1 SER 151 HB3 -0.08 0.11 0.16 -0.04 3.93 4.09 3kxfG1 LYS 152 H -0.05 0.08 0.16 -0.55 8.42 8.05 3kxfG1 LYS 152 HA -0.06 0.12 0.28 -0.75 4.32 3.92 3kxfG1 LYS 152 HB2 -0.05 -0.04 0.16 -0.04 1.87 1.91 3kxfG1 LYS 152 HB3 -0.05 -0.03 -0.04 -0.04 1.79 1.63 3kxfG1 LYS 152 HG2 -0.03 0.06 0.07 -0.04 1.46 1.51 3kxfG1 LYS 152 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.43 3kxfG1 LYS 152 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 3kxfG1 LYS 152 HD3 -0.04 0.02 0.06 -0.04 1.68 1.67 3kxfG1 LYS 152 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 3kxfG1 LYS 152 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 3kxfG1 ASP 153 H -0.10 -0.01 -0.28 -0.55 8.40 7.47 3kxfG1 ASP 153 HA -0.10 0.01 0.33 -0.75 4.63 4.11 3kxfG1 ASP 153 HB2 -0.09 0.01 0.05 -0.04 2.71 2.64 3kxfG1 ASP 153 HB3 -0.17 0.01 -0.02 -0.04 2.70 2.48 3kxfG1 SER 154 H -0.13 0.06 0.19 -0.55 8.46 8.04 3kxfG1 SER 154 HA -0.17 0.21 0.38 -0.75 4.49 4.15 3kxfG1 SER 154 HB2 -0.08 0.04 0.16 -0.04 3.95 4.02 3kxfG1 SER 154 HB3 -0.10 -0.08 0.11 -0.04 3.93 3.82 3kxfG1 ASP 155 H -0.23 0.00 -0.12 -0.55 8.40 7.51 3kxfG1 ASP 155 HA -0.66 0.30 0.88 -0.75 4.63 4.40 3kxfG1 ASP 155 HB2 -0.13 -0.03 0.08 -0.04 2.71 2.59 3kxfG1 ASP 155 HB3 -0.13 -0.13 0.24 -0.04 2.70 2.64 3kxfG1 VAL 156 H -0.53 0.45 -0.49 -0.55 8.24 7.11 3kxfG1 VAL 156 HA -0.62 0.15 0.83 -0.75 4.13 3.74 3kxfG1 VAL 156 HB -0.27 0.04 0.06 -0.04 2.12 1.91 3kxfG1 VAL 156 HG13 -0.22 0.01 -0.14 -0.04 0.97 0.57 3kxfG1 VAL 156 HG23 -0.23 -0.05 -0.15 -0.04 0.95 0.48 3kxfG1 TYR 157 H -0.74 0.54 0.25 -0.55 8.29 7.79 3kxfG1 TYR 157 HA -0.42 0.18 0.76 -0.75 4.56 4.32 3kxfG1 TYR 157 HB2 -2.75 -0.04 0.10 -0.04 3.06 0.33 3kxfG1 TYR 157 HB3 -0.90 0.02 -0.00 -0.04 2.98 2.06 3kxfG1 TYR 157 HD2 -0.71 0.06 -0.04 -0.04 7.15 6.42 3kxfG1 TYR 157 HE2 -0.15 -0.02 -0.01 -0.04 6.85 6.63 3kxfG1 ILE 158 H -0.09 0.25 0.18 -0.55 8.25 8.03 3kxfG1 ILE 158 HA 0.11 0.20 1.07 -0.75 4.18 4.80 3kxfG1 ILE 158 HB -0.00 -0.10 0.12 -0.04 1.89 1.87 3kxfG1 ILE 158 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.34 3kxfG1 ILE 158 HG13 -0.13 -0.06 -0.47 -0.04 1.21 0.51 3kxfG1 ILE 158 HG23 0.21 0.03 -0.25 -0.04 0.93 0.88 3kxfG1 ILE 158 HD13 -0.12 -0.03 0.07 -0.04 0.88 0.77 3kxfG1 THR 159 H 0.32 0.59 0.29 -0.55 8.28 8.93 3kxfG1 THR 159 HA 0.19 0.08 0.66 -0.75 4.39 4.57 3kxfG1 THR 159 HB 0.20 -0.04 0.17 -0.04 4.32 4.61 3kxfG1 THR 159 HG23 0.43 0.04 0.04 -0.04 1.22 1.68 3kxfG1 ASP 160 H 0.15 0.07 0.15 -0.55 8.40 8.22 3kxfG1 ASP 160 HA 0.14 0.12 0.60 -0.75 4.63 4.74 3kxfG1 ASP 160 HB2 0.11 -0.01 0.14 -0.04 2.71 2.91 3kxfG1 ASP 160 HB3 0.12 0.10 0.11 -0.04 2.70 2.99 3kxfG1 LYS 161 H 0.12 0.04 0.19 -0.55 8.42 8.22 3kxfG1 LYS 161 HA 0.18 0.47 0.84 -0.75 4.32 5.06 3kxfG1 LYS 161 HB2 0.17 -0.07 0.11 -0.04 1.87 2.04 3kxfG1 LYS 161 HB3 0.22 -0.03 0.06 -0.04 1.79 2.00 3kxfG1 LYS 161 HG2 0.07 -0.07 0.11 -0.04 1.46 1.53 3kxfG1 LYS 161 HG3 0.07 -0.03 -0.17 -0.04 1.46 1.29 3kxfG1 LYS 161 HD2 -0.13 -0.08 -0.04 -0.04 1.69 1.40 3kxfG1 LYS 161 HD3 0.03 0.09 -0.00 -0.04 1.68 1.76 3kxfG1 LYS 161 HE2 -0.20 -0.08 0.05 -0.04 2.99 2.72 3kxfG1 LYS 161 HE3 -0.99 -0.09 -0.02 -0.04 2.99 1.85 3kxfG1 CYS 162 H 0.06 0.24 0.41 -0.55 8.50 8.66 3kxfG1 CYS 162 HA 0.09 0.13 0.80 -0.75 4.58 4.85 3kxfG1 CYS 162 HB2 0.08 0.10 -0.25 -0.04 2.97 2.87 3kxfG1 CYS 162 HB3 0.06 -0.04 -0.01 -0.04 2.97 2.93 3kxfG1 VAL 163 H 0.05 0.20 0.14 -0.55 8.24 8.08 3kxfG1 VAL 163 HA -0.04 0.20 1.00 -0.75 4.13 4.53 3kxfG1 VAL 163 HB 0.03 0.02 0.16 -0.04 2.12 2.29 3kxfG1 VAL 163 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 3kxfG1 VAL 163 HG23 0.13 0.01 -0.07 -0.04 0.95 0.98 3kxfG1 LEU 164 H -0.06 0.67 0.38 -0.55 8.37 8.81 3kxfG1 LEU 164 HA 0.00 0.07 0.50 -0.75 4.35 4.16 3kxfG1 LEU 164 HB2 -0.03 0.32 0.24 -0.04 1.64 2.14 3kxfG1 LEU 164 HB3 -0.01 -0.22 0.09 -0.04 1.64 1.46 3kxfG1 LEU 164 HG 0.05 0.02 -0.03 -0.04 1.64 1.64 3kxfG1 LEU 164 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.88 3kxfG1 LEU 164 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3kxfG1 ASP 165 H 0.02 0.17 0.09 -0.55 8.40 8.13 3kxfG1 ASP 165 HA 0.00 0.23 0.57 -0.75 4.63 4.67 3kxfG1 ASP 165 HB2 -0.01 0.09 -0.11 -0.04 2.71 2.65 3kxfG1 ASP 165 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 3kxfG1 MET 166 H 0.15 0.57 0.13 -0.55 8.47 8.77 3kxfG1 MET 166 HA 0.05 0.09 0.72 -0.75 4.52 4.62 3kxfG1 MET 166 HB2 0.22 0.07 0.20 -0.04 2.15 2.60 3kxfG1 MET 166 HB3 0.05 -0.07 0.11 -0.04 2.03 2.08 3kxfG1 MET 166 HG2 0.05 0.02 0.01 -0.04 2.63 2.68 3kxfG1 MET 166 HG3 0.16 -0.02 -0.01 -0.04 2.56 2.65 3kxfG1 MET 166 HE3 -0.05 -0.00 -0.01 -0.04 2.10 2.00 3kxfG1 ARG 167 H 0.03 0.40 0.19 -0.55 8.46 8.52 3kxfG1 ARG 167 HA 0.03 0.06 0.23 -0.75 4.34 3.90 3kxfG1 ARG 167 HB2 0.01 0.12 0.15 -0.04 1.90 2.14 3kxfG1 ARG 167 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 3kxfG1 ARG 167 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 3kxfG1 ARG 167 HG3 0.01 -0.01 0.06 -0.04 1.67 1.68 3kxfG1 ARG 167 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 3kxfG1 ARG 167 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 3kxfG1 SER 168 H 0.02 0.06 -0.14 -0.55 8.46 7.85 3kxfG1 SER 168 HA 0.01 0.00 0.42 -0.75 4.49 4.16 3kxfG1 SER 168 HB2 -0.00 0.00 0.04 -0.04 3.95 3.94 3kxfG1 SER 168 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 3kxfG1 MET 169 H 0.03 0.21 -0.29 -0.55 8.47 7.86 3kxfG1 MET 169 HA 0.01 0.19 0.67 -0.75 4.52 4.64 3kxfG1 MET 169 HB2 0.02 -0.00 0.05 -0.04 2.15 2.17 3kxfG1 MET 169 HB3 -0.01 0.04 0.10 -0.04 2.03 2.11 3kxfG1 MET 169 HG2 -0.05 0.06 -0.02 -0.04 2.63 2.57 3kxfG1 MET 169 HG3 -0.03 -0.11 -0.15 -0.04 2.56 2.23 3kxfG1 MET 169 HE3 -0.09 0.01 -0.02 -0.04 2.10 1.95 3kxfG1 ASP 170 H 0.04 0.30 -0.42 -0.55 8.40 7.77 3kxfG1 ASP 170 HA 0.04 -0.04 0.23 -0.75 4.63 4.11 3kxfG1 ASP 170 HB2 0.03 0.02 -0.14 -0.04 2.71 2.57 3kxfG1 ASP 170 HB3 0.03 -0.01 0.27 -0.04 2.70 2.94 3kxfG1 PHE 171 H 0.15 0.29 -0.18 -0.55 8.34 8.05 3kxfG1 PHE 171 HA -0.02 0.16 0.82 -0.75 4.62 4.82 3kxfG1 PHE 171 HB2 -0.02 0.20 -0.20 -0.04 3.15 3.10 3kxfG1 PHE 171 HB3 -0.02 -0.11 -0.04 -0.04 3.06 2.84 3kxfG1 PHE 171 HD2 -0.03 -0.07 -0.13 -0.04 7.28 7.01 3kxfG1 PHE 171 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.20 3kxfG1 PHE 171 HZ -0.04 0.00 -0.06 -0.04 7.32 7.18 3kxfG1 LYS 172 H -0.52 0.26 0.16 -0.55 8.42 7.76 3kxfG1 LYS 172 HA -0.21 0.18 0.86 -0.75 4.32 4.40 3kxfG1 LYS 172 HB2 -0.20 -0.04 0.04 -0.04 1.87 1.62 3kxfG1 LYS 172 HB3 -0.17 0.03 -0.01 -0.04 1.79 1.60 3kxfG1 LYS 172 HG2 -0.07 0.22 0.10 -0.04 1.46 1.67 3kxfG1 LYS 172 HG3 -0.08 -0.09 -0.36 -0.04 1.46 0.89 3kxfG1 LYS 172 HD2 -0.08 -0.01 -0.05 -0.04 1.69 1.51 3kxfG1 LYS 172 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 3kxfG1 LYS 172 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.87 3kxfG1 LYS 172 HE3 -0.03 0.00 -0.14 -0.04 2.99 2.78 3kxfG1 SER 173 H -0.20 0.29 0.17 -0.55 8.46 8.18 3kxfG1 SER 173 HA -0.36 0.14 0.79 -0.75 4.49 4.31 3kxfG1 SER 173 HB2 -0.12 0.03 0.12 -0.04 3.95 3.94 3kxfG1 SER 173 HB3 -0.30 0.07 -0.15 -0.04 3.93 3.51 3kxfG1 ASN 174 H -0.43 0.20 0.18 -0.55 8.53 7.93 3kxfG1 ASN 174 HA -0.24 0.36 0.98 -0.75 4.76 5.11 3kxfG1 ASN 174 HB2 -1.27 0.07 0.01 -0.04 2.88 1.65 3kxfG1 ASN 174 HB3 -0.66 0.02 0.06 -0.04 2.79 2.17 3kxfG1 ASN 174 HD21 -0.17 -0.05 -0.06 -0.04 7.03 6.72 3kxfG1 ASN 174 HD22 -0.37 0.07 -0.40 -0.04 7.74 7.00 3kxfG1 SER 175 H -0.12 0.28 0.44 -0.55 8.46 8.51 3kxfG1 SER 175 HA -0.06 0.24 0.80 -0.75 4.49 4.72 3kxfG1 SER 175 HB2 0.06 0.00 0.06 -0.04 3.95 4.03 3kxfG1 SER 175 HB3 -0.03 -0.00 -0.15 -0.04 3.93 3.71 3kxfG1 ALA 176 H 0.16 0.45 0.36 -0.55 8.40 8.82 3kxfG1 ALA 176 HA 0.21 0.24 0.56 -0.75 4.34 4.60 3kxfG1 ALA 176 HB3 0.24 0.02 -0.10 -0.04 1.41 1.52 3kxfG1 VAL 177 H 0.30 0.26 0.13 -0.55 8.24 8.38 3kxfG1 VAL 177 HA 0.37 0.33 1.18 -0.75 4.13 5.26 3kxfG1 VAL 177 HB 0.23 -0.05 0.07 -0.04 2.12 2.33 3kxfG1 VAL 177 HG13 0.26 0.00 -0.16 -0.04 0.97 1.04 3kxfG1 VAL 177 HG23 0.15 -0.00 -0.15 -0.04 0.95 0.92 3kxfG1 ALA 178 H 0.44 0.64 0.37 -0.55 8.40 9.31 3kxfG1 ALA 178 HA 0.31 0.32 1.09 -0.75 4.34 5.30 3kxfG1 ALA 178 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 3kxfG1 TRP 179 H -0.05 0.64 0.39 -0.55 7.97 8.41 3kxfG1 TRP 179 HA 0.08 0.09 0.71 -0.75 4.62 4.75 3kxfG1 TRP 179 HB2 0.02 0.20 0.24 -0.04 3.23 3.65 3kxfG1 TRP 179 HB3 0.08 -0.02 -0.13 -0.04 3.23 3.11 3kxfG1 TRP 179 HD1 -0.03 -0.03 -0.18 -0.04 7.22 6.95 3kxfG1 TRP 179 HE1 -0.24 -0.01 -0.08 -0.04 10.20 9.83 3kxfG1 TRP 179 HE3 0.09 -0.08 -0.26 -0.04 7.59 7.30 3kxfG1 TRP 179 HZ2 -0.37 0.01 -0.05 -0.04 7.44 6.98 3kxfG1 TRP 179 HZ3 0.08 0.01 -0.13 -0.04 7.13 7.05 3kxfG1 TRP 179 HH2 -0.03 0.01 -0.08 -0.04 7.19 7.05 3kxfG1 SER 180 H -0.13 0.39 0.23 -0.55 8.46 8.40 3kxfG1 SER 180 HA -0.31 0.11 0.63 -0.75 4.49 4.17 3kxfG1 SER 180 HB2 -1.08 0.07 -0.04 -0.04 3.95 2.86 3kxfG1 SER 180 HB3 -1.50 -0.00 -0.05 -0.04 3.93 2.34 3kxfG1 ASN 181 H -0.03 0.23 0.21 -0.55 8.53 8.40 3kxfG1 ASN 181 HA 0.05 0.08 0.75 -0.75 4.76 4.89 3kxfG1 ASN 181 HB2 0.04 0.01 0.09 -0.04 2.88 2.99 3kxfG1 ASN 181 HB3 0.08 0.01 0.12 -0.04 2.79 2.96 3kxfG1 ASN 181 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3kxfG1 ASN 181 HD22 0.01 -0.01 -0.14 -0.04 7.74 7.56 3kxfG1 LYS 182 H -0.09 0.09 -0.02 -0.55 8.42 7.85 3kxfG1 LYS 182 HA -0.00 0.00 0.37 -0.75 4.32 3.93 3kxfG1 LYS 182 HB2 -0.04 0.02 0.01 -0.04 1.87 1.82 3kxfG1 LYS 182 HB3 -0.01 -0.00 -0.04 -0.04 1.79 1.70 3kxfG1 LYS 182 HG2 -0.13 0.09 0.07 -0.04 1.46 1.45 3kxfG1 LYS 182 HG3 -0.09 -0.02 -0.06 -0.04 1.46 1.26 3kxfG1 LYS 182 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 3kxfG1 LYS 182 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 3kxfG1 LYS 182 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 3kxfG1 LYS 182 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 3kxfG1 SER 183 H 0.03 0.11 0.21 -0.55 8.46 8.26 3kxfG1 SER 183 HA 0.06 0.14 0.31 -0.75 4.49 4.25 3kxfG1 SER 183 HB2 0.03 -0.08 0.13 -0.04 3.95 3.98 3kxfG1 SER 183 HB3 0.03 0.05 0.05 -0.04 3.93 4.02 3kxfG1 ASP 184 H 0.04 0.00 -0.26 -0.55 8.40 7.64 3kxfG1 ASP 184 HA 0.04 0.12 0.24 -0.75 4.63 4.27 3kxfG1 ASP 184 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 3kxfG1 ASP 184 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 3kxfG1 PHE 185 H 0.19 0.49 -0.75 -0.55 8.34 7.72 3kxfG1 PHE 185 HA -0.03 -0.05 0.44 -0.75 4.62 4.22 3kxfG1 PHE 185 HB2 -0.01 0.10 -0.05 -0.04 3.15 3.15 3kxfG1 PHE 185 HB3 0.02 0.03 -0.02 -0.04 3.06 3.04 3kxfG1 PHE 185 HD2 -0.01 0.00 -0.12 -0.04 7.28 7.11 3kxfG1 PHE 185 HE2 -0.04 0.03 -0.15 -0.04 7.38 7.18 3kxfG1 PHE 185 HZ -0.11 0.00 -0.28 -0.04 7.32 6.89 3kxfG1 ALA 186 H -0.38 0.19 0.16 -0.55 8.40 7.82 3kxfG1 ALA 186 HA -0.20 0.20 0.73 -0.75 4.34 4.31 3kxfG1 ALA 186 HB3 -0.12 0.02 0.01 -0.04 1.41 1.27 3kxfG1 CYS 187 H -0.17 0.25 0.06 -0.55 8.50 8.09 3kxfG1 CYS 187 HA -0.26 0.06 0.35 -0.75 4.58 3.98 3kxfG1 CYS 187 HB2 -0.01 0.01 0.08 -0.04 2.97 3.00 3kxfG1 CYS 187 HB3 0.05 0.11 -0.14 -0.04 2.97 2.96 3kxfG1 ALA 188 H -0.06 0.08 -0.25 -0.55 8.40 7.62 3kxfG1 ALA 188 HA 0.07 0.13 0.31 -0.75 4.34 4.09 3kxfG1 ALA 188 HB3 -0.14 0.02 0.00 -0.04 1.41 1.26 3kxfG1 ASN 189 H -0.17 0.20 -0.33 -0.55 8.53 7.68 3kxfG1 ASN 189 HA -0.10 0.20 0.69 -0.75 4.76 4.80 3kxfG1 ASN 189 HB2 -0.08 -0.02 0.08 -0.04 2.88 2.82 3kxfG1 ASN 189 HB3 -0.10 -0.01 -0.00 -0.04 2.79 2.63 3kxfG1 ASN 189 HD21 -0.10 -0.04 0.14 -0.04 7.03 6.98 3kxfG1 ASN 189 HD22 -0.09 0.01 0.03 -0.04 7.74 7.64 3kxfG1 ALA 190 H -0.23 0.34 -0.34 -0.55 8.40 7.62 3kxfG1 ALA 190 HA -0.21 -0.01 0.26 -0.75 4.34 3.63 3kxfG1 ALA 190 HB3 -0.53 0.02 0.01 -0.04 1.41 0.88 3kxfG1 PHE 191 H -0.02 0.27 -0.38 -0.55 8.34 7.65 3kxfG1 PHE 191 HA -0.08 0.14 0.83 -0.75 4.62 4.76 3kxfG1 PHE 191 HB2 -0.25 0.07 0.04 -0.04 3.15 2.96 3kxfG1 PHE 191 HB3 -0.29 -0.03 0.01 -0.04 3.06 2.71 3kxfG1 PHE 191 HD2 -0.12 0.04 -0.11 -0.04 7.28 7.06 3kxfG1 PHE 191 HE2 0.08 0.02 -0.21 -0.04 7.38 7.23 3kxfG1 PHE 191 HZ 0.19 -0.02 -0.28 -0.04 7.32 7.17 3kxfG1 ASN 192 H -0.04 0.29 -0.22 -0.55 8.53 8.01 3kxfG1 ASN 192 HA -0.02 0.23 0.85 -0.75 4.76 5.07 3kxfG1 ASN 192 HB2 -0.05 0.01 0.07 -0.04 2.88 2.87 3kxfG1 ASN 192 HB3 -0.04 -0.01 0.06 -0.04 2.79 2.75 3kxfG1 ASN 192 HD21 -0.08 -0.02 -0.01 -0.04 7.03 6.87 3kxfG1 ASN 192 HD22 -0.06 -0.04 0.01 -0.04 7.74 7.61 3kxfG1 ASN 193 H -0.02 0.08 0.05 -0.55 8.53 8.09 3kxfG1 ASN 193 HA -0.02 0.14 0.55 -0.75 4.76 4.68 3kxfG1 ASN 193 HB2 -0.03 -0.08 0.11 -0.04 2.88 2.84 3kxfG1 ASN 193 HB3 -0.01 0.10 -0.07 -0.04 2.79 2.77 3kxfG1 ASN 193 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 3kxfG1 ASN 193 HD22 -0.02 0.10 0.12 -0.04 7.74 7.90 3kxfG1 SER 194 H 0.01 0.02 -0.74 -0.55 8.46 7.21 3kxfG1 SER 194 HA 0.00 0.18 0.76 -0.75 4.49 4.68 3kxfG1 SER 194 HB2 0.04 -0.03 -0.11 -0.04 3.95 3.81 3kxfG1 SER 194 HB3 -0.04 0.12 -0.01 -0.04 3.93 3.96 3kxfG1 ILE 195 H -0.03 0.22 0.09 -0.55 8.25 7.98 3kxfG1 ILE 195 HA -0.03 0.21 0.88 -0.75 4.18 4.48 3kxfG1 ILE 195 HB -0.02 -0.04 0.16 -0.04 1.89 1.95 3kxfG1 ILE 195 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.45 3kxfG1 ILE 195 HG13 -0.01 -0.02 -0.29 -0.04 1.21 0.85 3kxfG1 ILE 195 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3kxfG1 ILE 195 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.80 3kxfG1 ILE 196 H -0.04 0.29 0.03 -0.55 8.25 7.97 3kxfG1 ILE 196 HA -0.05 0.15 0.87 -0.75 4.18 4.40 3kxfG1 ILE 196 HB -0.15 -0.00 -0.01 -0.04 1.89 1.69 3kxfG1 ILE 196 HG12 -0.06 0.08 -0.00 -0.04 1.49 1.47 3kxfG1 ILE 196 HG13 0.00 0.03 -0.07 -0.04 1.21 1.13 3kxfG1 ILE 196 HG23 -0.62 -0.03 -0.21 -0.04 0.93 0.04 3kxfG1 ILE 196 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 3kxfG1 PRO 197 HA 0.04 0.05 0.39 -0.51 4.44 4.41 3kxfG1 PRO 197 HB2 0.09 -0.03 0.01 -0.04 2.28 2.31 3kxfG1 PRO 197 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 3kxfG1 PRO 197 HG2 0.13 0.02 0.08 -0.04 2.03 2.22 3kxfG1 PRO 197 HG3 0.07 0.05 0.09 -0.04 2.03 2.20 3kxfG1 PRO 197 HD2 0.15 0.10 0.15 -0.04 3.68 4.04 3kxfG1 PRO 197 HD3 0.07 0.18 0.19 -0.04 3.65 4.05 3kxfG1 GLU 198 H 0.04 0.13 0.18 -0.55 8.60 8.40 3kxfG1 GLU 198 HA 0.04 0.19 0.48 -0.75 4.29 4.24 3kxfG1 GLU 198 HB2 0.03 -0.02 0.06 -0.04 2.09 2.11 3kxfG1 GLU 198 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 3kxfG1 GLU 198 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 3kxfG1 GLU 198 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 3kxfG1 ASP 199 H 0.07 -0.05 -0.31 -0.55 8.40 7.55 3kxfG1 ASP 199 HA 0.08 0.19 0.63 -0.75 4.63 4.78 3kxfG1 ASP 199 HB2 0.06 0.04 0.06 -0.04 2.71 2.84 3kxfG1 ASP 199 HB3 0.05 -0.02 0.00 -0.04 2.70 2.69 3kxfG1 THR 200 H 0.13 0.21 -0.48 -0.55 8.28 7.59 3kxfG1 THR 200 HA 0.12 0.15 0.21 -0.75 4.39 4.11 3kxfG1 THR 200 HB 0.33 0.04 -0.09 -0.04 4.32 4.56 3kxfG1 THR 200 HG23 -0.14 -0.03 -0.41 -0.04 1.22 0.60 3kxfG1 PHE 201 H 0.14 0.66 0.38 -0.55 8.34 8.97 3kxfG1 PHE 201 HA 0.07 0.06 0.53 -0.75 4.62 4.52 3kxfG1 PHE 201 HB2 0.01 0.07 0.12 -0.04 3.15 3.30 3kxfG1 PHE 201 HB3 -0.10 -0.01 0.22 -0.04 3.06 3.13 3kxfG1 PHE 201 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 3kxfG1 PHE 201 HE2 0.17 -0.02 -0.06 -0.04 7.38 7.43 3kxfG1 PHE 201 HZ 0.09 -0.06 -0.01 -0.04 7.32 7.30 3kxfG1 PHE 202 H 0.08 0.22 0.13 -0.55 8.34 8.21 3kxfG1 PHE 202 HA -0.37 0.23 0.94 -0.75 4.62 4.66 3kxfG1 PHE 202 HB2 -0.13 -0.01 0.17 -0.04 3.15 3.14 3kxfG1 PHE 202 HB3 -0.15 -0.01 0.05 -0.04 3.06 2.90 3kxfG1 PHE 202 HD2 -0.08 0.10 -0.13 -0.04 7.28 7.13 3kxfG1 PHE 202 HE2 -0.05 0.03 -0.14 -0.04 7.38 7.18 3kxfG1 PHE 202 HZ -0.11 0.01 -0.11 -0.04 7.32 7.07 3kxfG1 PRO 203 HA -0.29 0.00 0.43 -0.51 4.44 4.07 3kxfG1 PRO 203 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.19 3kxfG1 PRO 203 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 3kxfG1 PRO 203 HG2 -0.08 0.00 0.16 -0.04 2.03 2.07 3kxfG1 PRO 203 HG3 0.08 -0.00 0.05 -0.04 2.03 2.12 3kxfG1 PRO 203 HD2 -0.57 0.41 0.26 -0.04 3.68 3.74 3kxfG1 PRO 203 HD3 -1.55 0.07 -0.14 -0.04 3.65 1.99 3kxfG1 SER 204 H 0.03 0.11 0.11 -0.55 8.46 8.16 3kxfG1 SER 204 HA 0.00 0.16 0.32 -0.75 4.49 4.23 3kxfG1 SER 204 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 3kxfG1 SER 204 HB3 0.05 -0.02 0.12 -0.04 3.93 4.04