============================================================================= 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 9.864 -28.176 -29.691 -99.200 -91.000 TYR 31 0.840 7.998 -27.143 -24.987 -99.200 -91.000 TYR 32 0.840 -0.729 -25.262 -26.637 -99.200 -91.000 PHE 34 1.000 -3.023 -25.890 -31.247 -99.200 -91.000 TRP 35 1.040 2.482 -31.723 -36.471 -99.200 -91.000 TRP6 35 1.020 3.664 -31.267 -38.468 -99.200 -91.000 TYR 36 0.840 -5.001 -25.652 -36.405 -99.200 -91.000 PHE 46 1.000 -6.634 -30.073 -32.903 -99.200 -91.000 PHE 53 1.000 2.107 -31.469 -19.371 -99.200 -91.000 TYR 63 0.840 -3.969 -37.837 -40.694 -99.200 -91.000 TRP 65 1.040 0.751 -35.768 -35.283 -99.200 -91.000 TRP6 65 1.020 -1.383 -36.785 -35.363 -99.200 -91.000 PHE 67 1.000 7.007 -33.571 -27.293 -99.200 -91.000 PHE 74 1.000 3.931 -33.184 -32.054 -99.200 -91.000 PHE 76 1.000 0.740 -35.697 -40.113 -99.200 -91.000 TYR 89 0.840 -0.649 -32.368 -44.042 -99.200 -91.000 PHE 90 1.000 0.674 -23.348 -42.551 -99.200 -91.000 PHE 96 1.000 0.245 -25.926 -21.320 -99.200 -91.000 TYR 97 0.840 1.289 -20.284 -18.068 -99.200 -91.000 PHE 104 1.000 -0.123 -21.409 -36.566 -99.200 -91.000 PHE 113 1.000 2.446 -34.793 -57.791 -99.200 -91.000 TYR 124 0.840 -7.868 -36.687 -76.277 -99.200 -91.000 PHE 139 1.000 0.436 -34.147 -71.660 -99.200 -91.000 PHE 142 1.000 0.005 -35.288 -67.750 -99.200 -91.000 TYR 157 0.840 -2.990 -16.312 -71.481 -99.200 -91.000 PHE 171 1.000 -9.456 -42.786 -65.268 -99.200 -91.000 TRP 179 1.040 -6.503 -19.835 -72.440 -99.200 -91.000 TRP6 179 1.020 -6.048 -20.679 -70.280 -99.200 -91.000 PHE 185 1.000 -2.722 -22.895 -78.264 -99.200 -91.000 PHE 191 1.000 -0.587 -28.932 -73.347 -99.200 -91.000 PHE 201 1.000 -5.226 -40.460 -80.180 -99.200 -91.000 PHE 202 1.000 0.692 -34.753 -80.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxfN1 GLN 1 HA -0.03 0.21 0.36 -0.75 4.36 4.14 3kxfN1 GLN 1 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.20 3kxfN1 GLN 1 HB3 -0.04 -0.00 -0.01 -0.04 2.02 1.93 3kxfN1 GLN 1 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.37 3kxfN1 GLN 1 HG3 -0.03 -0.10 0.13 -0.04 2.39 2.35 3kxfN1 GLN 1 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 3kxfN1 GLN 1 HE22 0.00 -0.02 0.04 -0.04 7.69 7.68 3kxfN1 LYS 2 H -0.01 0.49 0.30 -0.55 8.42 8.65 3kxfN1 LYS 2 HA -0.00 0.13 0.80 -0.75 4.32 4.49 3kxfN1 LYS 2 HB2 -0.00 0.05 -0.24 -0.04 1.87 1.63 3kxfN1 LYS 2 HB3 0.01 -0.08 -0.10 -0.04 1.79 1.58 3kxfN1 LYS 2 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 3kxfN1 LYS 2 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 3kxfN1 LYS 2 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.52 3kxfN1 LYS 2 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 3kxfN1 LYS 2 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3kxfN1 LYS 2 HE3 -0.00 0.13 -0.30 -0.04 2.99 2.77 3kxfN1 VAL 3 H 0.01 0.24 0.04 -0.55 8.24 7.98 3kxfN1 VAL 3 HA 0.04 0.26 1.02 -0.75 4.13 4.69 3kxfN1 VAL 3 HB -0.01 0.02 -0.20 -0.04 2.12 1.89 3kxfN1 VAL 3 HG13 -0.05 -0.00 -0.31 -0.04 0.97 0.56 3kxfN1 VAL 3 HG23 -0.09 0.02 -0.31 -0.04 0.95 0.52 3kxfN1 THR 4 H 0.04 0.57 0.12 -0.55 8.28 8.46 3kxfN1 THR 4 HA 0.03 0.11 0.68 -0.75 4.39 4.46 3kxfN1 THR 4 HB 0.03 -0.05 0.10 -0.04 4.32 4.35 3kxfN1 THR 4 HG23 0.03 0.00 -0.14 -0.04 1.22 1.06 3kxfN1 GLN 5 H 0.04 0.20 0.21 -0.55 8.47 8.37 3kxfN1 GLN 5 HA 0.08 0.14 0.78 -0.75 4.36 4.60 3kxfN1 GLN 5 HB2 0.05 -0.12 0.23 -0.04 2.15 2.27 3kxfN1 GLN 5 HB3 0.08 0.17 -0.01 -0.04 2.02 2.23 3kxfN1 GLN 5 HG2 0.03 0.20 0.09 -0.04 2.40 2.68 3kxfN1 GLN 5 HG3 -0.01 -0.05 -0.07 -0.04 2.39 2.22 3kxfN1 GLN 5 HE21 0.08 0.30 0.39 -0.04 6.97 7.70 3kxfN1 GLN 5 HE22 0.16 0.10 -0.01 -0.04 7.69 7.90 3kxfN1 ALA 6 H 0.06 0.14 -0.08 -0.55 8.40 7.98 3kxfN1 ALA 6 HA 0.04 0.08 0.25 -0.75 4.34 3.95 3kxfN1 ALA 6 HB3 0.04 -0.00 0.02 -0.04 1.41 1.42 3kxfN1 GLN 7 H 0.06 0.00 -0.12 -0.55 8.47 7.87 3kxfN1 GLN 7 HA 0.03 0.03 0.46 -0.75 4.36 4.12 3kxfN1 GLN 7 HB2 0.06 -0.00 0.08 -0.04 2.15 2.24 3kxfN1 GLN 7 HB3 0.03 0.02 -0.11 -0.04 2.02 1.92 3kxfN1 GLN 7 HG2 0.02 0.05 0.00 -0.04 2.40 2.44 3kxfN1 GLN 7 HG3 0.04 -0.08 0.01 -0.04 2.39 2.31 3kxfN1 GLN 7 HE21 0.02 0.08 0.08 -0.04 6.97 7.11 3kxfN1 GLN 7 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 3kxfN1 THR 8 H 0.03 0.09 0.22 -0.55 8.28 8.07 3kxfN1 THR 8 HA 0.02 0.26 0.58 -0.75 4.39 4.50 3kxfN1 THR 8 HB 0.03 -0.06 0.20 -0.04 4.32 4.45 3kxfN1 THR 8 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 3kxfN1 GLU 9 H 0.03 0.15 0.08 -0.55 8.60 8.31 3kxfN1 GLU 9 HA 0.02 0.18 0.93 -0.75 4.29 4.68 3kxfN1 GLU 9 HB2 0.03 -0.04 -0.19 -0.04 2.09 1.86 3kxfN1 GLU 9 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 3kxfN1 GLU 9 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.23 3kxfN1 GLU 9 HG3 0.03 0.07 0.07 -0.04 2.34 2.46 3kxfN1 ILE 10 H 0.01 0.76 0.27 -0.55 8.25 8.74 3kxfN1 ILE 10 HA 0.01 0.13 0.96 -0.75 4.18 4.53 3kxfN1 ILE 10 HB -0.02 0.01 -0.00 -0.04 1.89 1.83 3kxfN1 ILE 10 HG12 0.01 -0.10 -0.40 -0.04 1.49 0.95 3kxfN1 ILE 10 HG13 -0.01 0.00 -0.09 -0.04 1.21 1.07 3kxfN1 ILE 10 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 3kxfN1 ILE 10 HD13 0.00 0.04 0.03 -0.04 0.88 0.91 3kxfN1 SER 11 H 0.03 0.19 0.18 -0.55 8.46 8.31 3kxfN1 SER 11 HA -0.10 0.27 1.17 -0.75 4.49 5.07 3kxfN1 SER 11 HB2 0.15 -0.03 0.11 -0.04 3.95 4.14 3kxfN1 SER 11 HB3 0.33 0.05 0.03 -0.04 3.93 4.30 3kxfN1 VAL 12 H -0.13 0.79 0.42 -0.55 8.24 8.77 3kxfN1 VAL 12 HA 0.02 0.19 0.87 -0.75 4.13 4.45 3kxfN1 VAL 12 HB -0.04 -0.01 0.03 -0.04 2.12 2.06 3kxfN1 VAL 12 HG13 -0.05 -0.01 -0.28 -0.04 0.97 0.59 3kxfN1 VAL 12 HG23 -0.09 -0.01 -0.29 -0.04 0.95 0.51 3kxfN1 VAL 13 H -0.00 0.14 0.13 -0.55 8.24 7.96 3kxfN1 VAL 13 HA 0.04 0.44 0.86 -0.75 4.13 4.70 3kxfN1 VAL 13 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 3kxfN1 VAL 13 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 3kxfN1 VAL 13 HG23 0.05 0.02 -0.10 -0.04 0.95 0.87 3kxfN1 GLU 14 H -0.01 0.24 0.02 -0.55 8.60 8.30 3kxfN1 GLU 14 HA -0.04 0.06 0.12 -0.75 4.29 3.68 3kxfN1 GLU 14 HB2 -0.03 -0.08 0.08 -0.04 2.09 2.02 3kxfN1 GLU 14 HB3 -0.03 0.09 -0.02 -0.04 1.99 1.98 3kxfN1 GLU 14 HG2 -0.04 -0.02 -0.15 -0.04 2.34 2.09 3kxfN1 GLU 14 HG3 -0.03 0.09 -0.19 -0.04 2.34 2.18 3kxfN1 ASP 15 H -0.05 0.53 0.04 -0.55 8.40 8.38 3kxfN1 ASP 15 HA -0.05 -0.04 0.37 -0.75 4.63 4.16 3kxfN1 ASP 15 HB2 -0.03 0.23 0.39 -0.04 2.71 3.26 3kxfN1 ASP 15 HB3 -0.04 -0.06 0.10 -0.04 2.70 2.66 3kxfN1 GLU 16 H -0.04 0.49 -0.58 -0.55 8.60 7.92 3kxfN1 GLU 16 HA -0.05 -0.02 0.42 -0.75 4.29 3.89 3kxfN1 GLU 16 HB2 -0.05 0.34 0.12 -0.04 2.09 2.46 3kxfN1 GLU 16 HB3 -0.06 0.03 -0.07 -0.04 1.99 1.85 3kxfN1 GLU 16 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.31 3kxfN1 GLU 16 HG3 -0.02 -0.15 0.11 -0.04 2.34 2.24 3kxfN1 ASP 17 H -0.07 0.11 0.22 -0.55 8.40 8.10 3kxfN1 ASP 17 HA -0.13 0.29 0.99 -0.75 4.63 5.02 3kxfN1 ASP 17 HB2 -0.09 -0.05 0.14 -0.04 2.71 2.67 3kxfN1 ASP 17 HB3 -0.13 0.05 -0.02 -0.04 2.70 2.56 3kxfN1 VAL 18 H -0.22 0.59 0.31 -0.55 8.24 8.37 3kxfN1 VAL 18 HA -0.15 0.18 0.92 -0.75 4.13 4.32 3kxfN1 VAL 18 HB -0.32 -0.04 -0.04 -0.04 2.12 1.67 3kxfN1 VAL 18 HG13 -0.16 0.01 -0.15 -0.04 0.97 0.63 3kxfN1 VAL 18 HG23 -0.15 0.03 -0.27 -0.04 0.95 0.51 3kxfN1 THR 19 H -0.16 0.22 0.08 -0.55 8.28 7.86 3kxfN1 THR 19 HA -0.35 0.33 1.01 -0.75 4.39 4.62 3kxfN1 THR 19 HB -0.10 -0.04 0.07 -0.04 4.32 4.21 3kxfN1 THR 19 HG23 -0.11 -0.01 -0.33 -0.04 1.22 0.73 3kxfN1 LEU 20 H -0.43 0.81 0.24 -0.55 8.37 8.44 3kxfN1 LEU 20 HA -0.03 0.04 0.79 -0.75 4.35 4.40 3kxfN1 LEU 20 HB2 -0.30 -0.02 0.16 -0.04 1.64 1.43 3kxfN1 LEU 20 HB3 0.17 0.07 0.03 -0.04 1.64 1.87 3kxfN1 LEU 20 HG -0.41 -0.06 -0.13 -0.04 1.64 0.99 3kxfN1 LEU 20 HD13 -0.41 0.01 -0.05 -0.04 0.93 0.44 3kxfN1 LEU 20 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.69 3kxfN1 ASP 21 H 0.09 0.11 0.15 -0.55 8.40 8.21 3kxfN1 ASP 21 HA 0.17 0.02 0.48 -0.75 4.63 4.55 3kxfN1 ASP 21 HB2 0.10 -0.09 0.12 -0.04 2.71 2.80 3kxfN1 ASP 21 HB3 0.11 0.03 0.00 -0.04 2.70 2.81 3kxfN1 CYS 22 H 0.29 0.13 0.07 -0.55 8.50 8.44 3kxfN1 CYS 22 HA 0.15 0.15 0.37 -0.75 4.58 4.50 3kxfN1 CYS 22 HB2 0.08 0.10 -0.02 -0.04 2.97 3.09 3kxfN1 CYS 22 HB3 0.41 0.03 -0.04 -0.04 2.97 3.33 3kxfN1 VAL 23 H 0.10 0.64 0.25 -0.55 8.24 8.68 3kxfN1 VAL 23 HA 0.05 0.38 1.06 -0.75 4.13 4.85 3kxfN1 VAL 23 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 3kxfN1 VAL 23 HG13 -0.08 0.06 0.02 -0.04 0.97 0.92 3kxfN1 VAL 23 HG23 0.03 -0.04 -0.12 -0.04 0.95 0.78 3kxfN1 TYR 24 H -0.40 0.61 0.30 -0.55 8.29 8.25 3kxfN1 TYR 24 HA -0.04 0.15 0.89 -0.75 4.56 4.81 3kxfN1 TYR 24 HB2 -0.12 0.05 0.03 -0.04 3.06 2.98 3kxfN1 TYR 24 HB3 -0.06 -0.05 -0.18 -0.04 2.98 2.66 3kxfN1 TYR 24 HD2 -0.08 -0.04 -0.40 -0.04 7.15 6.58 3kxfN1 TYR 24 HE2 0.06 0.03 -0.32 -0.04 6.85 6.58 3kxfN1 GLU 25 H 0.05 0.55 0.33 -0.55 8.60 8.99 3kxfN1 GLU 25 HA -0.05 0.17 0.78 -0.75 4.29 4.44 3kxfN1 GLU 25 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 3kxfN1 GLU 25 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.96 3kxfN1 GLU 25 HG2 -0.05 0.06 0.03 -0.04 2.34 2.34 3kxfN1 GLU 25 HG3 -0.05 -0.04 -0.34 -0.04 2.34 1.87 3kxfN1 THR 26 H -0.02 0.35 0.17 -0.55 8.28 8.24 3kxfN1 THR 26 HA -0.05 0.15 0.67 -0.75 4.39 4.42 3kxfN1 THR 26 HB -0.20 0.17 -0.05 -0.04 4.32 4.21 3kxfN1 THR 26 HG23 -0.12 -0.07 0.09 -0.04 1.22 1.09 3kxfN1 ARG 27 H -0.00 0.13 0.15 -0.55 8.46 8.19 3kxfN1 ARG 27 HA 0.03 0.23 0.85 -0.75 4.34 4.69 3kxfN1 ARG 27 HB2 0.03 0.00 0.14 -0.04 1.90 2.02 3kxfN1 ARG 27 HB3 0.01 0.05 0.06 -0.04 1.80 1.88 3kxfN1 ARG 27 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 3kxfN1 ARG 27 HG3 0.03 -0.06 -0.06 -0.04 1.67 1.54 3kxfN1 ARG 27 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 3kxfN1 ARG 27 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 3kxfN1 ASP 28 H 0.03 -0.02 0.02 -0.55 8.40 7.88 3kxfN1 ASP 28 HA 0.12 0.06 0.70 -0.75 4.63 4.75 3kxfN1 ASP 28 HB2 0.07 -0.03 0.13 -0.04 2.71 2.84 3kxfN1 ASP 28 HB3 0.26 0.17 0.02 -0.04 2.70 3.11 3kxfN1 THR 29 H 0.15 0.12 0.18 -0.55 8.28 8.18 3kxfN1 THR 29 HA 0.23 0.22 0.64 -0.75 4.39 4.73 3kxfN1 THR 29 HB 0.10 0.01 0.10 -0.04 4.32 4.49 3kxfN1 THR 29 HG23 0.09 0.03 -0.00 -0.04 1.22 1.29 3kxfN1 THR 30 H 0.27 0.08 -0.15 -0.55 8.28 7.93 3kxfN1 THR 30 HA 0.02 0.16 0.79 -0.75 4.39 4.60 3kxfN1 THR 30 HB 0.11 -0.05 -0.08 -0.04 4.32 4.26 3kxfN1 THR 30 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.19 3kxfN1 TYR 31 H -0.04 0.20 0.24 -0.55 8.29 8.14 3kxfN1 TYR 31 HA 0.19 0.04 0.63 -0.75 4.56 4.66 3kxfN1 TYR 31 HB2 -0.20 0.14 0.12 -0.04 3.06 3.08 3kxfN1 TYR 31 HB3 -0.01 0.07 -0.06 -0.04 2.98 2.94 3kxfN1 TYR 31 HD2 -0.14 -0.01 -0.56 -0.04 7.15 6.39 3kxfN1 TYR 31 HE2 0.01 0.08 -0.20 -0.04 6.85 6.70 3kxfN1 TYR 32 H -0.26 0.59 0.33 -0.55 8.29 8.40 3kxfN1 TYR 32 HA -0.42 0.28 0.94 -0.75 4.56 4.61 3kxfN1 TYR 32 HB2 -0.47 -0.05 -0.13 -0.04 3.06 2.38 3kxfN1 TYR 32 HB3 -0.58 -0.09 -0.20 -0.04 2.98 2.06 3kxfN1 TYR 32 HD2 -0.85 -0.06 -0.26 -0.04 7.15 5.95 3kxfN1 TYR 32 HE2 -1.01 0.14 -0.25 -0.04 6.85 5.69 3kxfN1 LEU 33 H -0.33 0.23 0.28 -0.55 8.37 8.00 3kxfN1 LEU 33 HA -0.54 0.26 1.12 -0.75 4.35 4.42 3kxfN1 LEU 33 HB2 -0.64 -0.06 0.02 -0.04 1.64 0.92 3kxfN1 LEU 33 HB3 -0.11 0.08 -0.03 -0.04 1.64 1.55 3kxfN1 LEU 33 HG -0.44 -0.01 -0.48 -0.04 1.64 0.67 3kxfN1 LEU 33 HD13 -0.53 0.00 -0.22 -0.04 0.93 0.15 3kxfN1 LEU 33 HD23 -0.28 0.05 -0.13 -0.04 0.89 0.49 3kxfN1 PHE 34 H -0.24 0.48 0.22 -0.55 8.34 8.24 3kxfN1 PHE 34 HA -0.05 0.40 1.08 -0.75 4.62 5.30 3kxfN1 PHE 34 HB2 -0.12 -0.06 0.02 -0.04 3.15 2.95 3kxfN1 PHE 34 HB3 0.22 0.01 -0.18 -0.04 3.06 3.07 3kxfN1 PHE 34 HD2 0.09 0.14 0.02 -0.04 7.28 7.49 3kxfN1 PHE 34 HE2 0.24 -0.01 -0.11 -0.04 7.38 7.46 3kxfN1 PHE 34 HZ 0.21 -0.00 -0.11 -0.04 7.32 7.37 3kxfN1 TRP 35 H 0.07 0.30 0.24 -0.55 7.97 8.03 3kxfN1 TRP 35 HA 0.13 0.36 0.85 -0.75 4.62 5.21 3kxfN1 TRP 35 HB2 -0.25 -0.12 0.14 -0.04 3.23 2.97 3kxfN1 TRP 35 HB3 -0.10 0.05 -0.01 -0.04 3.23 3.13 3kxfN1 TRP 35 HD1 -0.38 -0.08 -0.20 -0.04 7.22 6.52 3kxfN1 TRP 35 HE1 -0.52 0.35 -0.05 -0.04 10.20 9.94 3kxfN1 TRP 35 HE3 0.18 0.09 -0.16 -0.04 7.59 7.66 3kxfN1 TRP 35 HZ2 0.09 0.01 -0.15 -0.04 7.44 7.35 3kxfN1 TRP 35 HZ3 0.19 0.04 -0.23 -0.04 7.13 7.09 3kxfN1 TRP 35 HH2 0.10 0.09 -0.31 -0.04 7.19 7.04 3kxfN1 TYR 36 H 0.47 0.58 0.16 -0.55 8.29 8.95 3kxfN1 TYR 36 HA 0.06 0.16 0.95 -0.75 4.56 4.98 3kxfN1 TYR 36 HB2 0.30 -0.04 -0.05 -0.04 3.06 3.23 3kxfN1 TYR 36 HB3 0.18 0.07 -0.13 -0.04 2.98 3.06 3kxfN1 TYR 36 HD2 0.08 -0.03 -0.41 -0.04 7.15 6.75 3kxfN1 TYR 36 HE2 -0.41 0.06 -0.15 -0.04 6.85 6.30 3kxfN1 LYS 37 H 0.17 0.87 0.31 -0.55 8.42 9.21 3kxfN1 LYS 37 HA -0.01 0.16 0.99 -0.75 4.32 4.70 3kxfN1 LYS 37 HB2 0.09 -0.02 -0.09 -0.04 1.87 1.82 3kxfN1 LYS 37 HB3 0.06 -0.03 0.07 -0.04 1.79 1.85 3kxfN1 LYS 37 HG2 -0.14 -0.01 -0.18 -0.04 1.46 1.09 3kxfN1 LYS 37 HG3 -0.47 0.01 -0.06 -0.04 1.46 0.89 3kxfN1 LYS 37 HD2 0.23 -0.02 -0.09 -0.04 1.69 1.77 3kxfN1 LYS 37 HD3 0.10 -0.03 -0.08 -0.04 1.68 1.63 3kxfN1 LYS 37 HE2 -0.01 0.02 -0.15 -0.04 2.99 2.81 3kxfN1 LYS 37 HE3 0.19 0.02 -0.10 -0.04 2.99 3.07 3kxfN1 GLN 38 H -0.13 0.31 0.15 -0.55 8.47 8.26 3kxfN1 GLN 38 HA 0.06 0.36 0.95 -0.75 4.36 4.97 3kxfN1 GLN 38 HB2 0.21 -0.05 -0.07 -0.04 2.15 2.19 3kxfN1 GLN 38 HB3 0.12 -0.06 0.26 -0.04 2.02 2.30 3kxfN1 GLN 38 HG2 0.06 -0.04 -0.13 -0.04 2.40 2.24 3kxfN1 GLN 38 HG3 0.06 0.25 -0.11 -0.04 2.39 2.55 3kxfN1 GLN 38 HE21 0.27 -0.02 -0.03 -0.04 6.97 7.15 3kxfN1 GLN 38 HE22 0.19 -0.08 0.01 -0.04 7.69 7.78 3kxfN1 PRO 39 HA -0.03 0.28 0.69 -0.51 4.44 4.88 3kxfN1 PRO 39 HB2 0.01 -0.09 0.09 -0.04 2.28 2.25 3kxfN1 PRO 39 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 3kxfN1 PRO 39 HG2 0.02 -0.13 0.04 -0.04 2.03 1.92 3kxfN1 PRO 39 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 3kxfN1 PRO 39 HD2 0.04 0.38 0.17 -0.04 3.68 4.23 3kxfN1 PRO 39 HD3 0.02 0.09 -0.08 -0.04 3.65 3.63 3kxfN1 PRO 40 HA 0.02 0.10 0.37 -0.51 4.44 4.42 3kxfN1 PRO 40 HB2 0.02 -0.01 0.02 -0.04 2.28 2.26 3kxfN1 PRO 40 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 3kxfN1 PRO 40 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 3kxfN1 PRO 40 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 3kxfN1 PRO 40 HD2 0.01 0.06 0.27 -0.04 3.68 3.98 3kxfN1 PRO 40 HD3 -0.01 0.36 0.36 -0.04 3.65 4.32 3kxfN1 SER 41 H 0.02 0.00 -0.64 -0.55 8.46 7.30 3kxfN1 SER 41 HA 0.02 0.08 0.39 -0.75 4.49 4.22 3kxfN1 SER 41 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 3kxfN1 SER 41 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.83 3kxfN1 GLY 42 H 0.02 0.57 -0.18 -0.55 8.43 8.29 3kxfN1 GLY 42 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 3kxfN1 GLY 42 HA3 0.01 0.13 0.60 -0.51 4.01 4.24 3kxfN1 GLU 43 H 0.02 0.04 -0.17 -0.55 8.60 7.94 3kxfN1 GLU 43 HA 0.00 0.07 0.36 -0.75 4.29 3.97 3kxfN1 GLU 43 HB2 0.03 -0.01 0.07 -0.04 2.09 2.13 3kxfN1 GLU 43 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 3kxfN1 GLU 43 HG2 0.05 0.02 -0.30 -0.04 2.34 2.06 3kxfN1 GLU 43 HG3 0.04 -0.00 -0.10 -0.04 2.34 2.24 3kxfN1 LEU 44 H 0.02 0.10 0.14 -0.55 8.37 8.09 3kxfN1 LEU 44 HA 0.12 0.40 1.05 -0.75 4.35 5.17 3kxfN1 LEU 44 HB2 -0.07 -0.07 0.16 -0.04 1.64 1.63 3kxfN1 LEU 44 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.55 3kxfN1 LEU 44 HG -0.08 0.06 -0.15 -0.04 1.64 1.44 3kxfN1 LEU 44 HD13 -0.38 -0.02 -0.03 -0.04 0.93 0.46 3kxfN1 LEU 44 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.68 3kxfN1 VAL 45 H 0.16 0.82 0.31 -0.55 8.24 8.98 3kxfN1 VAL 45 HA 0.14 0.06 0.88 -0.75 4.13 4.46 3kxfN1 VAL 45 HB 0.09 0.06 0.09 -0.04 2.12 2.32 3kxfN1 VAL 45 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 3kxfN1 VAL 45 HG23 0.07 -0.02 -0.05 -0.04 0.95 0.91 3kxfN1 PHE 46 H 0.10 0.11 0.18 -0.55 8.34 8.18 3kxfN1 PHE 46 HA -1.08 0.04 0.52 -0.75 4.62 3.35 3kxfN1 PHE 46 HB2 -0.38 0.01 0.10 -0.04 3.15 2.84 3kxfN1 PHE 46 HB3 -0.19 -0.01 0.08 -0.04 3.06 2.90 3kxfN1 PHE 46 HD2 -0.52 0.01 -0.17 -0.04 7.28 6.56 3kxfN1 PHE 46 HE2 -0.21 0.03 -0.19 -0.04 7.38 6.97 3kxfN1 PHE 46 HZ -0.06 -0.07 -0.28 -0.04 7.32 6.87 3kxfN1 LEU 47 H -1.19 0.26 0.33 -0.55 8.37 7.24 3kxfN1 LEU 47 HA -0.20 0.18 0.92 -0.75 4.35 4.50 3kxfN1 LEU 47 HB2 -0.24 0.09 0.11 -0.04 1.64 1.55 3kxfN1 LEU 47 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 3kxfN1 LEU 47 HG -0.09 0.04 -0.36 -0.04 1.64 1.18 3kxfN1 LEU 47 HD13 -0.03 -0.02 -0.29 -0.04 0.93 0.54 3kxfN1 LEU 47 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 3kxfN1 ILE 48 H -0.98 0.29 0.35 -0.55 8.25 7.36 3kxfN1 ILE 48 HA -0.56 0.14 0.76 -0.75 4.18 3.77 3kxfN1 ILE 48 HB -2.04 0.03 -0.36 -0.04 1.89 -0.52 3kxfN1 ILE 48 HG12 -1.17 -0.02 -0.04 -0.04 1.49 0.22 3kxfN1 ILE 48 HG13 -0.47 -0.04 0.11 -0.04 1.21 0.77 3kxfN1 ILE 48 HG23 -1.03 -0.02 -0.21 -0.04 0.93 -0.37 3kxfN1 ILE 48 HD13 -0.57 0.02 0.10 -0.04 0.88 0.39 3kxfN1 ARG 49 H -0.06 0.26 0.20 -0.55 8.46 8.31 3kxfN1 ARG 49 HA 0.19 0.51 0.92 -0.75 4.34 5.21 3kxfN1 ARG 49 HB2 0.69 0.01 -0.07 -0.04 1.90 2.48 3kxfN1 ARG 49 HB3 0.20 -0.03 0.07 -0.04 1.80 2.00 3kxfN1 ARG 49 HG2 0.14 0.02 -0.02 -0.04 1.67 1.77 3kxfN1 ARG 49 HG3 0.32 0.00 -0.08 -0.04 1.67 1.87 3kxfN1 ARG 49 HD2 -0.06 0.01 -0.10 -0.04 3.22 3.03 3kxfN1 ARG 49 HD3 -0.09 -0.04 -0.37 -0.04 3.22 2.68 3kxfN1 ARG 50 H -0.17 0.34 0.25 -0.55 8.46 8.33 3kxfN1 ARG 50 HA -0.26 0.12 0.96 -0.75 4.34 4.40 3kxfN1 ARG 50 HB2 -0.21 0.01 -0.26 -0.04 1.90 1.40 3kxfN1 ARG 50 HB3 -0.95 -0.02 0.01 -0.04 1.80 0.80 3kxfN1 ARG 50 HG2 -0.78 -0.04 -0.14 -0.04 1.67 0.67 3kxfN1 ARG 50 HG3 -0.86 0.20 -0.22 -0.04 1.67 0.75 3kxfN1 ARG 50 HD2 -0.22 -0.06 0.04 -0.04 3.22 2.94 3kxfN1 ARG 50 HD3 -0.11 0.03 0.03 -0.04 3.22 3.12 3kxfN1 ASN 51 H -0.38 0.14 0.17 -0.55 8.53 7.91 3kxfN1 ASN 51 HA -0.39 0.19 0.84 -0.75 4.76 4.64 3kxfN1 ASN 51 HB2 -0.90 -0.04 0.15 -0.04 2.88 2.05 3kxfN1 ASN 51 HB3 -1.75 -0.05 0.12 -0.04 2.79 1.07 3kxfN1 ASN 51 HD21 0.06 0.05 -0.01 -0.04 7.03 7.09 3kxfN1 ASN 51 HD22 -0.13 -0.01 0.02 -0.04 7.74 7.58 3kxfN1 SER 52 H -0.52 0.55 0.39 -0.55 8.46 8.34 3kxfN1 SER 52 HA -0.43 0.11 0.34 -0.75 4.49 3.76 3kxfN1 SER 52 HB2 -0.47 0.06 0.09 -0.04 3.95 3.58 3kxfN1 SER 52 HB3 -1.39 0.04 0.06 -0.04 3.93 2.60 3kxfN1 PHE 53 H -0.97 -0.08 -0.32 -0.55 8.34 6.42 3kxfN1 PHE 53 HA 0.01 0.24 0.77 -0.75 4.62 4.88 3kxfN1 PHE 53 HB2 -0.04 0.01 0.06 -0.04 3.15 3.15 3kxfN1 PHE 53 HB3 -0.06 0.03 0.03 -0.04 3.06 3.02 3kxfN1 PHE 53 HD2 -0.09 0.03 -0.11 -0.04 7.28 7.07 3kxfN1 PHE 53 HE2 -0.23 -0.00 -0.01 -0.04 7.38 7.10 3kxfN1 PHE 53 HZ -0.12 0.02 -0.01 -0.04 7.32 7.17 3kxfN1 ASP 54 H -0.44 0.09 -0.20 -0.55 8.40 7.30 3kxfN1 ASP 54 HA 0.05 0.00 0.59 -0.75 4.63 4.52 3kxfN1 ASP 54 HB2 -0.29 0.22 0.14 -0.04 2.71 2.74 3kxfN1 ASP 54 HB3 -0.06 -0.00 0.01 -0.04 2.70 2.60 3kxfN1 GLU 55 H 0.07 0.04 0.16 -0.55 8.60 8.32 3kxfN1 GLU 55 HA 0.11 0.12 0.30 -0.75 4.29 4.07 3kxfN1 GLU 55 HB2 0.08 -0.09 0.20 -0.04 2.09 2.24 3kxfN1 GLU 55 HB3 0.08 -0.01 0.07 -0.04 1.99 2.09 3kxfN1 GLU 55 HG2 0.07 0.07 0.07 -0.04 2.34 2.52 3kxfN1 GLU 55 HG3 0.07 -0.02 0.15 -0.04 2.34 2.49 3kxfN1 GLN 56 H 0.19 0.07 -0.06 -0.55 8.47 8.12 3kxfN1 GLN 56 HA 0.09 0.01 0.29 -0.75 4.36 4.00 3kxfN1 GLN 56 HB2 0.06 -0.14 -0.11 -0.04 2.15 1.91 3kxfN1 GLN 56 HB3 0.05 0.10 0.02 -0.04 2.02 2.15 3kxfN1 GLN 56 HG2 0.04 -0.02 0.06 -0.04 2.40 2.43 3kxfN1 GLN 56 HG3 0.05 0.07 -0.02 -0.04 2.39 2.45 3kxfN1 GLN 56 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 3kxfN1 GLN 56 HE22 0.07 0.06 -0.21 -0.04 7.69 7.56 3kxfN1 ASN 57 H 0.11 0.13 0.10 -0.55 8.53 8.32 3kxfN1 ASN 57 HA 0.19 0.07 0.26 -0.75 4.76 4.52 3kxfN1 ASN 57 HB2 0.09 -0.00 0.18 -0.04 2.88 3.11 3kxfN1 ASN 57 HB3 0.11 0.04 0.01 -0.04 2.79 2.91 3kxfN1 ASN 57 HD21 0.14 0.06 0.03 -0.04 7.03 7.22 3kxfN1 ASN 57 HD22 0.19 0.09 0.08 -0.04 7.74 8.05 3kxfN1 GLU 58 H 0.25 0.25 0.22 -0.55 8.60 8.77 3kxfN1 GLU 58 HA 0.16 0.15 0.90 -0.75 4.29 4.75 3kxfN1 GLU 58 HB2 0.29 0.00 0.26 -0.04 2.09 2.59 3kxfN1 GLU 58 HB3 0.25 -0.01 0.18 -0.04 1.99 2.37 3kxfN1 GLU 58 HG2 0.10 -0.02 0.01 -0.04 2.34 2.39 3kxfN1 GLU 58 HG3 0.11 0.19 -0.06 -0.04 2.34 2.55 3kxfN1 ILE 59 H 0.12 0.28 -0.12 -0.55 8.25 7.98 3kxfN1 ILE 59 HA 0.08 0.18 0.78 -0.75 4.18 4.47 3kxfN1 ILE 59 HB 0.03 0.06 0.15 -0.04 1.89 2.09 3kxfN1 ILE 59 HG12 0.07 -0.01 -0.02 -0.04 1.49 1.49 3kxfN1 ILE 59 HG13 0.06 0.01 0.04 -0.04 1.21 1.28 3kxfN1 ILE 59 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 3kxfN1 ILE 59 HD13 0.03 -0.00 0.02 -0.04 0.88 0.88 3kxfN1 SER 60 H 0.21 0.25 -0.44 -0.55 8.46 7.94 3kxfN1 SER 60 HA 0.07 0.05 0.71 -0.75 4.49 4.57 3kxfN1 SER 60 HB2 0.20 0.03 0.09 -0.04 3.95 4.23 3kxfN1 SER 60 HB3 0.11 -0.02 -0.00 -0.04 3.93 3.98 3kxfN1 GLY 61 H 0.02 0.11 0.19 -0.55 8.43 8.21 3kxfN1 GLY 61 HA2 -0.03 -0.00 0.33 -0.51 4.01 3.80 3kxfN1 GLY 61 HA3 -0.03 0.02 0.61 -0.51 4.01 4.10 3kxfN1 ARG 62 H -0.17 0.08 0.18 -0.55 8.46 7.99 3kxfN1 ARG 62 HA -0.11 0.11 0.57 -0.75 4.34 4.16 3kxfN1 ARG 62 HB2 -0.28 -0.03 -0.01 -0.04 1.90 1.53 3kxfN1 ARG 62 HB3 -0.14 0.28 0.16 -0.04 1.80 2.06 3kxfN1 ARG 62 HG2 -0.13 -0.07 0.07 -0.04 1.67 1.49 3kxfN1 ARG 62 HG3 -0.25 -0.04 0.11 -0.04 1.67 1.44 3kxfN1 ARG 62 HD2 -0.10 -0.00 0.03 -0.04 3.22 3.12 3kxfN1 ARG 62 HD3 -0.12 -0.06 0.02 -0.04 3.22 3.02 3kxfN1 TYR 63 H -0.14 0.01 -0.05 -0.55 8.29 7.56 3kxfN1 TYR 63 HA -0.31 0.14 0.68 -0.75 4.56 4.32 3kxfN1 TYR 63 HB2 -0.08 0.08 0.10 -0.04 3.06 3.12 3kxfN1 TYR 63 HB3 -0.91 0.00 -0.05 -0.04 2.98 1.98 3kxfN1 TYR 63 HD2 0.04 0.06 -0.04 -0.04 7.15 7.16 3kxfN1 TYR 63 HE2 0.09 0.00 -0.05 -0.04 6.85 6.85 3kxfN1 SER 64 H -0.56 0.41 0.30 -0.55 8.46 8.05 3kxfN1 SER 64 HA -0.15 0.22 0.77 -0.75 4.49 4.58 3kxfN1 SER 64 HB2 -0.11 0.09 -0.20 -0.04 3.95 3.69 3kxfN1 SER 64 HB3 -0.24 0.04 -0.02 -0.04 3.93 3.68 3kxfN1 TRP 65 H 0.30 0.32 0.10 -0.55 7.97 8.14 3kxfN1 TRP 65 HA -0.13 0.40 1.04 -0.75 4.62 5.17 3kxfN1 TRP 65 HB2 0.07 -0.06 0.05 -0.04 3.23 3.25 3kxfN1 TRP 65 HB3 -0.29 0.02 -0.19 -0.04 3.23 2.73 3kxfN1 TRP 65 HD1 -1.13 0.10 -0.19 -0.04 7.22 5.96 3kxfN1 TRP 65 HE1 -1.53 -0.01 -0.10 -0.04 10.20 8.52 3kxfN1 TRP 65 HE3 0.01 0.13 0.03 -0.04 7.59 7.73 3kxfN1 TRP 65 HZ2 -0.80 -0.01 -0.15 -0.04 7.44 6.43 3kxfN1 TRP 65 HZ3 0.05 0.06 -0.06 -0.04 7.13 7.14 3kxfN1 TRP 65 HH2 -0.02 0.04 -0.08 -0.04 7.19 7.09 3kxfN1 ASN 66 H 0.14 0.72 0.10 -0.55 8.53 8.94 3kxfN1 ASN 66 HA 0.26 0.10 0.85 -0.75 4.76 5.22 3kxfN1 ASN 66 HB2 0.09 0.02 -0.09 -0.04 2.88 2.86 3kxfN1 ASN 66 HB3 0.11 -0.01 0.09 -0.04 2.79 2.94 3kxfN1 ASN 66 HD21 0.06 0.00 -0.12 -0.04 7.03 6.93 3kxfN1 ASN 66 HD22 0.07 -0.01 -0.08 -0.04 7.74 7.68 3kxfN1 PHE 67 H 0.48 0.19 -0.02 -0.55 8.34 8.44 3kxfN1 PHE 67 HA 0.50 0.22 0.85 -0.75 4.62 5.44 3kxfN1 PHE 67 HB2 0.27 -0.01 -0.10 -0.04 3.15 3.27 3kxfN1 PHE 67 HB3 0.17 -0.02 0.05 -0.04 3.06 3.22 3kxfN1 PHE 67 HD2 -0.04 0.07 -0.09 -0.04 7.28 7.18 3kxfN1 PHE 67 HE2 0.02 0.12 -0.11 -0.04 7.38 7.37 3kxfN1 PHE 67 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20 3kxfN1 GLN 68 H -0.01 0.45 0.01 -0.55 8.47 8.38 3kxfN1 GLN 68 HA -0.15 0.22 0.94 -0.75 4.36 4.62 3kxfN1 GLN 68 HB2 -0.02 -0.04 0.19 -0.04 2.15 2.23 3kxfN1 GLN 68 HB3 -0.04 -0.05 0.11 -0.04 2.02 1.99 3kxfN1 GLN 68 HG2 0.07 -0.04 -0.42 -0.04 2.40 1.98 3kxfN1 GLN 68 HG3 0.04 0.01 -0.08 -0.04 2.39 2.32 3kxfN1 GLN 68 HE21 0.03 0.02 -0.04 -0.04 6.97 6.94 3kxfN1 GLN 68 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.61 3kxfN1 LYS 69 H -0.52 0.36 0.02 -0.55 8.42 7.72 3kxfN1 LYS 69 HA -0.31 0.07 0.28 -0.75 4.32 3.60 3kxfN1 LYS 69 HB2 -0.32 0.13 0.12 -0.04 1.87 1.76 3kxfN1 LYS 69 HB3 -0.06 -0.01 0.05 -0.04 1.79 1.72 3kxfN1 LYS 69 HG2 0.15 -0.03 0.10 -0.04 1.46 1.65 3kxfN1 LYS 69 HG3 0.30 -0.02 0.07 -0.04 1.46 1.77 3kxfN1 LYS 69 HD2 0.15 0.34 0.11 -0.04 1.69 2.26 3kxfN1 LYS 69 HD3 0.08 -0.06 0.02 -0.04 1.68 1.68 3kxfN1 LYS 69 HE2 0.17 -0.04 0.01 -0.04 2.99 3.09 3kxfN1 LYS 69 HE3 0.12 -0.00 0.01 -0.04 2.99 3.07 3kxfN1 SER 70 H -0.10 -0.01 -0.50 -0.55 8.46 7.30 3kxfN1 SER 70 HA -0.02 0.16 0.53 -0.75 4.49 4.41 3kxfN1 SER 70 HB2 -0.02 0.04 0.01 -0.04 3.95 3.94 3kxfN1 SER 70 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 3kxfN1 THR 71 H -0.07 0.15 0.00 -0.55 8.28 7.81 3kxfN1 THR 71 HA -0.05 0.16 0.66 -0.75 4.39 4.41 3kxfN1 THR 71 HB -0.03 -0.01 -0.02 -0.04 4.32 4.21 3kxfN1 THR 71 HG23 -0.02 0.00 0.05 -0.04 1.22 1.22 3kxfN1 SER 72 H -0.13 0.13 -0.57 -0.55 8.46 7.34 3kxfN1 SER 72 HA -0.40 0.04 0.24 -0.75 4.49 3.61 3kxfN1 SER 72 HB2 -0.27 0.10 -0.04 -0.04 3.95 3.70 3kxfN1 SER 72 HB3 -0.76 0.06 0.39 -0.04 3.93 3.58 3kxfN1 SER 73 H -0.06 0.27 -0.02 -0.55 8.46 8.11 3kxfN1 SER 73 HA 0.15 0.39 1.09 -0.75 4.49 5.36 3kxfN1 SER 73 HB2 0.15 -0.09 0.10 -0.04 3.95 4.07 3kxfN1 SER 73 HB3 0.05 0.08 -0.06 -0.04 3.93 3.96 3kxfN1 PHE 74 H 0.43 0.44 0.17 -0.55 8.34 8.82 3kxfN1 PHE 74 HA 0.43 0.20 0.55 -0.75 4.62 5.05 3kxfN1 PHE 74 HB2 0.58 0.05 -0.29 -0.04 3.15 3.45 3kxfN1 PHE 74 HB3 0.41 -0.01 -0.03 -0.04 3.06 3.39 3kxfN1 PHE 74 HD2 0.34 0.02 -0.26 -0.04 7.28 7.33 3kxfN1 PHE 74 HE2 0.19 -0.02 -0.32 -0.04 7.38 7.18 3kxfN1 PHE 74 HZ -0.18 -0.02 -0.24 -0.04 7.32 6.84 3kxfN1 ASN 75 H 0.28 0.24 0.14 -0.55 8.53 8.65 3kxfN1 ASN 75 HA 0.27 0.10 0.41 -0.75 4.76 4.78 3kxfN1 ASN 75 HB2 0.08 -0.04 0.09 -0.04 2.88 2.97 3kxfN1 ASN 75 HB3 -0.01 0.06 -0.18 -0.04 2.79 2.62 3kxfN1 ASN 75 HD21 0.05 0.00 -0.04 -0.04 7.03 7.01 3kxfN1 ASN 75 HD22 0.03 0.02 -0.07 -0.04 7.74 7.67 3kxfN1 PHE 76 H -0.19 0.68 0.31 -0.55 8.34 8.59 3kxfN1 PHE 76 HA -0.96 0.25 1.01 -0.75 4.62 4.17 3kxfN1 PHE 76 HB2 -2.43 0.02 0.04 -0.04 3.15 0.75 3kxfN1 PHE 76 HB3 -1.66 -0.01 0.19 -0.04 3.06 1.53 3kxfN1 PHE 76 HD2 -1.47 0.12 0.01 -0.04 7.28 5.90 3kxfN1 PHE 76 HE2 -1.34 -0.04 -0.07 -0.04 7.38 5.89 3kxfN1 PHE 76 HZ -1.36 -0.02 -0.11 -0.04 7.32 5.79 3kxfN1 THR 77 H -0.57 0.88 0.37 -0.55 8.28 8.41 3kxfN1 THR 77 HA -0.57 0.27 1.15 -0.75 4.39 4.49 3kxfN1 THR 77 HB -0.29 -0.02 0.03 -0.04 4.32 4.00 3kxfN1 THR 77 HG23 -0.23 -0.00 -0.28 -0.04 1.22 0.67 3kxfN1 ILE 78 H -0.57 0.74 0.33 -0.55 8.25 8.20 3kxfN1 ILE 78 HA -0.31 0.27 0.95 -0.75 4.18 4.33 3kxfN1 ILE 78 HB -0.36 -0.09 0.09 -0.04 1.89 1.48 3kxfN1 ILE 78 HG12 -0.70 0.04 -0.16 -0.04 1.49 0.63 3kxfN1 ILE 78 HG13 -1.32 -0.02 -0.21 -0.04 1.21 -0.38 3kxfN1 ILE 78 HG23 -0.08 -0.01 -0.25 -0.04 0.93 0.55 3kxfN1 ILE 78 HD13 -0.35 -0.01 -0.09 -0.04 0.88 0.40 3kxfN1 THR 79 H -0.16 0.58 0.15 -0.55 8.28 8.30 3kxfN1 THR 79 HA -0.13 0.08 0.95 -0.75 4.39 4.54 3kxfN1 THR 79 HB -0.09 -0.03 -0.00 -0.04 4.32 4.16 3kxfN1 THR 79 HG23 -0.12 -0.00 -0.13 -0.04 1.22 0.93 3kxfN1 ALA 80 H -0.09 0.22 0.04 -0.55 8.40 8.03 3kxfN1 ALA 80 HA -0.06 0.14 0.42 -0.75 4.34 4.08 3kxfN1 ALA 80 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 3kxfN1 SER 81 H -0.08 0.42 -0.21 -0.55 8.46 8.04 3kxfN1 SER 81 HA -0.07 0.06 0.09 -0.75 4.49 3.82 3kxfN1 SER 81 HB2 -0.08 -0.03 -0.07 -0.04 3.95 3.73 3kxfN1 SER 81 HB3 -0.11 0.06 -0.08 -0.04 3.93 3.76 3kxfN1 GLN 82 H -0.03 0.19 0.13 -0.55 8.47 8.21 3kxfN1 GLN 82 HA -0.04 0.16 0.70 -0.75 4.36 4.43 3kxfN1 GLN 82 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.02 3kxfN1 GLN 82 HB3 -0.02 -0.09 0.15 -0.04 2.02 2.01 3kxfN1 GLN 82 HG2 -0.04 0.10 -0.12 -0.04 2.40 2.31 3kxfN1 GLN 82 HG3 -0.05 0.13 -0.34 -0.04 2.39 2.09 3kxfN1 GLN 82 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 3kxfN1 GLN 82 HE22 -0.05 0.16 -0.01 -0.04 7.69 7.75 3kxfN1 VAL 83 H -0.03 0.16 0.14 -0.55 8.24 7.97 3kxfN1 VAL 83 HA -0.05 0.26 0.59 -0.75 4.13 4.18 3kxfN1 VAL 83 HB -0.02 0.05 0.08 -0.04 2.12 2.18 3kxfN1 VAL 83 HG13 -0.03 0.10 0.04 -0.04 0.97 1.04 3kxfN1 VAL 83 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 3kxfN1 VAL 84 H -0.00 0.04 -0.03 -0.55 8.24 7.69 3kxfN1 VAL 84 HA 0.01 0.16 0.53 -0.75 4.13 4.08 3kxfN1 VAL 84 HB 0.03 0.07 0.03 -0.04 2.12 2.20 3kxfN1 VAL 84 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 3kxfN1 VAL 84 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.88 3kxfN1 ASP 85 H 0.03 -0.02 -0.58 -0.55 8.40 7.28 3kxfN1 ASP 85 HA 0.18 0.10 0.43 -0.75 4.63 4.59 3kxfN1 ASP 85 HB2 0.02 0.13 0.06 -0.04 2.71 2.88 3kxfN1 ASP 85 HB3 0.10 0.02 -0.03 -0.04 2.70 2.74 3kxfN1 SER 86 H 0.01 0.33 -0.52 -0.55 8.46 7.74 3kxfN1 SER 86 HA 0.01 0.11 0.51 -0.75 4.49 4.37 3kxfN1 SER 86 HB2 -0.03 0.08 0.27 -0.04 3.95 4.23 3kxfN1 SER 86 HB3 -0.06 0.02 0.17 -0.04 3.93 4.01 3kxfN1 ALA 87 H 0.05 0.27 0.45 -0.55 8.40 8.62 3kxfN1 ALA 87 HA -0.08 0.12 0.74 -0.75 4.34 4.37 3kxfN1 ALA 87 HB3 -0.44 0.00 -0.25 -0.04 1.41 0.69 3kxfN1 VAL 88 H -0.12 0.63 0.28 -0.55 8.24 8.48 3kxfN1 VAL 88 HA -0.07 0.16 0.90 -0.75 4.13 4.37 3kxfN1 VAL 88 HB -0.00 0.04 0.19 -0.04 2.12 2.31 3kxfN1 VAL 88 HG13 -0.42 -0.01 -0.18 -0.04 0.97 0.32 3kxfN1 VAL 88 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 3kxfN1 TYR 89 H 0.11 0.71 0.26 -0.55 8.29 8.82 3kxfN1 TYR 89 HA 0.22 0.23 0.97 -0.75 4.56 5.23 3kxfN1 TYR 89 HB2 0.21 0.04 0.20 -0.04 3.06 3.47 3kxfN1 TYR 89 HB3 0.52 0.01 -0.02 -0.04 2.98 3.45 3kxfN1 TYR 89 HD2 0.12 0.07 -0.05 -0.04 7.15 7.26 3kxfN1 TYR 89 HE2 0.04 0.06 -0.02 -0.04 6.85 6.89 3kxfN1 PHE 90 H 0.50 0.55 0.29 -0.55 8.34 9.12 3kxfN1 PHE 90 HA 0.17 0.04 0.78 -0.75 4.62 4.86 3kxfN1 PHE 90 HB2 0.28 -0.02 0.05 -0.04 3.15 3.42 3kxfN1 PHE 90 HB3 0.37 0.03 -0.08 -0.04 3.06 3.34 3kxfN1 PHE 90 HD2 0.12 0.06 -0.10 -0.04 7.28 7.32 3kxfN1 PHE 90 HE2 0.01 0.08 -0.13 -0.04 7.38 7.30 3kxfN1 PHE 90 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 3kxfN1 CYS 91 H 0.02 0.09 0.26 -0.55 8.50 8.32 3kxfN1 CYS 91 HA -0.80 0.30 1.02 -0.75 4.58 4.35 3kxfN1 CYS 91 HB2 -1.23 0.05 0.03 -0.04 2.97 1.78 3kxfN1 CYS 91 HB3 -0.33 -0.11 0.08 -0.04 2.97 2.57 3kxfN1 ALA 92 H -0.32 0.74 0.40 -0.55 8.40 8.67 3kxfN1 ALA 92 HA -0.42 0.28 1.04 -0.75 4.34 4.49 3kxfN1 ALA 92 HB3 -0.83 -0.03 -0.06 -0.04 1.41 0.46 3kxfN1 LEU 93 H -0.40 0.65 0.35 -0.55 8.37 8.43 3kxfN1 LEU 93 HA -0.53 0.25 0.95 -0.75 4.35 4.26 3kxfN1 LEU 93 HB2 -0.39 0.04 -0.06 -0.04 1.64 1.19 3kxfN1 LEU 93 HB3 -0.26 -0.03 -0.04 -0.04 1.64 1.28 3kxfN1 LEU 93 HG -0.30 -0.02 -0.39 -0.04 1.64 0.89 3kxfN1 LEU 93 HD13 -0.54 0.02 -0.05 -0.04 0.93 0.32 3kxfN1 LEU 93 HD23 -0.19 -0.02 -0.15 -0.04 0.89 0.49 3kxfN1 SER 94 H -0.71 0.52 0.33 -0.55 8.46 8.06 3kxfN1 SER 94 HA -0.29 0.22 0.73 -0.75 4.49 4.39 3kxfN1 SER 94 HB2 -0.42 -0.03 0.02 -0.04 3.95 3.48 3kxfN1 SER 94 HB3 -1.18 -0.09 -0.08 -0.04 3.93 2.53 3kxfN1 GLY 95 H -0.09 0.30 0.17 -0.55 8.43 8.26 3kxfN1 GLY 95 HA2 0.09 0.15 0.87 -0.51 4.01 4.61 3kxfN1 GLY 95 HA3 0.07 -0.02 0.41 -0.51 4.01 3.97 3kxfN1 PHE 96 H 0.04 0.14 0.11 -0.55 8.34 8.08 3kxfN1 PHE 96 HA -0.14 0.18 0.34 -0.75 4.62 4.24 3kxfN1 PHE 96 HB2 -0.84 -0.03 0.06 -0.04 3.15 2.30 3kxfN1 PHE 96 HB3 -0.68 0.02 0.05 -0.04 3.06 2.41 3kxfN1 PHE 96 HD2 -0.12 0.01 -0.09 -0.04 7.28 7.05 3kxfN1 PHE 96 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.14 3kxfN1 PHE 96 HZ -0.13 -0.05 -0.06 -0.04 7.32 7.04 3kxfN1 TYR 97 H 0.01 0.05 -0.35 -0.55 8.29 7.44 3kxfN1 TYR 97 HA 0.09 0.24 0.83 -0.75 4.56 4.96 3kxfN1 TYR 97 HB2 0.06 -0.03 0.03 -0.04 3.06 3.08 3kxfN1 TYR 97 HB3 0.05 0.01 0.06 -0.04 2.98 3.06 3kxfN1 TYR 97 HD2 0.08 0.03 -0.03 -0.04 7.15 7.19 3kxfN1 TYR 97 HE2 0.06 0.04 -0.02 -0.04 6.85 6.88 3kxfN1 ASN 98 H 0.16 0.16 0.15 -0.55 8.53 8.46 3kxfN1 ASN 98 HA 0.06 0.13 0.32 -0.75 4.76 4.52 3kxfN1 ASN 98 HB2 0.05 0.06 0.05 -0.04 2.88 3.00 3kxfN1 ASN 98 HB3 0.07 0.02 0.14 -0.04 2.79 2.97 3kxfN1 ASN 98 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 3kxfN1 ASN 98 HD22 0.04 0.04 -0.05 -0.04 7.74 7.74 3kxfN1 THR 99 H 0.12 -0.06 -0.34 -0.55 8.28 7.45 3kxfN1 THR 99 HA 0.05 0.10 0.31 -0.75 4.39 4.10 3kxfN1 THR 99 HB 0.04 0.03 0.02 -0.04 4.32 4.37 3kxfN1 THR 99 HG23 0.04 -0.01 0.00 -0.04 1.22 1.21 3kxfN1 ASP 100 H 0.12 0.38 -0.31 -0.55 8.40 8.03 3kxfN1 ASP 100 HA 0.05 0.01 0.55 -0.75 4.63 4.49 3kxfN1 ASP 100 HB2 0.06 0.17 0.01 -0.04 2.71 2.92 3kxfN1 ASP 100 HB3 0.04 -0.04 0.14 -0.04 2.70 2.80 3kxfN1 LYS 101 H 0.00 0.02 0.20 -0.55 8.42 8.10 3kxfN1 LYS 101 HA 0.00 0.17 0.58 -0.75 4.32 4.32 3kxfN1 LYS 101 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.86 3kxfN1 LYS 101 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 3kxfN1 LYS 101 HG2 0.01 0.03 0.04 -0.04 1.46 1.49 3kxfN1 LYS 101 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 3kxfN1 LYS 101 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 3kxfN1 LYS 101 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3kxfN1 LYS 101 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 3kxfN1 LYS 101 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3kxfN1 LEU 102 H -0.01 0.22 0.16 -0.55 8.37 8.19 3kxfN1 LEU 102 HA -0.18 0.25 0.96 -0.75 4.35 4.62 3kxfN1 LEU 102 HB2 -0.07 0.04 -0.05 -0.04 1.64 1.52 3kxfN1 LEU 102 HB3 0.02 -0.03 0.13 -0.04 1.64 1.73 3kxfN1 LEU 102 HG -0.20 0.03 -0.30 -0.04 1.64 1.13 3kxfN1 LEU 102 HD13 -0.28 0.01 -0.22 -0.04 0.93 0.40 3kxfN1 LEU 102 HD23 0.21 -0.01 -0.09 -0.04 0.89 0.96 3kxfN1 ILE 103 H -0.22 0.68 0.31 -0.55 8.25 8.48 3kxfN1 ILE 103 HA 0.04 0.17 0.91 -0.75 4.18 4.55 3kxfN1 ILE 103 HB -0.10 -0.05 -0.04 -0.04 1.89 1.66 3kxfN1 ILE 103 HG12 -0.09 0.00 -0.16 -0.04 1.49 1.20 3kxfN1 ILE 103 HG13 -0.05 0.06 -0.14 -0.04 1.21 1.03 3kxfN1 ILE 103 HG23 0.01 0.06 0.02 -0.04 0.93 0.99 3kxfN1 ILE 103 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.63 3kxfN1 PHE 104 H 0.22 0.19 0.24 -0.55 8.34 8.44 3kxfN1 PHE 104 HA -0.02 0.25 1.15 -0.75 4.62 5.24 3kxfN1 PHE 104 HB2 -0.06 -0.03 0.11 -0.04 3.15 3.13 3kxfN1 PHE 104 HB3 0.04 0.11 0.09 -0.04 3.06 3.26 3kxfN1 PHE 104 HD2 -0.07 -0.01 -0.14 -0.04 7.28 7.02 3kxfN1 PHE 104 HE2 -0.15 -0.01 -0.17 -0.04 7.38 7.02 3kxfN1 PHE 104 HZ -0.23 -0.02 -0.13 -0.04 7.32 6.89 3kxfN1 GLY 105 H 0.17 0.51 0.36 -0.55 8.43 8.92 3kxfN1 GLY 105 HA2 0.09 0.29 0.86 -0.51 4.01 4.73 3kxfN1 GLY 105 HA3 0.08 -0.08 0.44 -0.51 4.01 3.93 3kxfN1 THR 106 H 0.08 0.10 0.27 -0.55 8.28 8.18 3kxfN1 THR 106 HA 0.13 0.05 0.38 -0.75 4.39 4.20 3kxfN1 THR 106 HB 0.05 -0.03 0.17 -0.04 4.32 4.47 3kxfN1 THR 106 HG23 0.05 -0.04 0.16 -0.04 1.22 1.35 3kxfN1 GLY 107 H 0.03 -0.14 -0.36 -0.55 8.43 7.40 3kxfN1 GLY 107 HA2 -0.42 0.06 0.26 -0.51 4.01 3.39 3kxfN1 GLY 107 HA3 -0.63 0.14 0.63 -0.51 4.01 3.63 3kxfN1 THR 108 H -0.06 0.28 0.20 -0.55 8.28 8.15 3kxfN1 THR 108 HA 0.02 0.43 0.86 -0.75 4.39 4.94 3kxfN1 THR 108 HB 0.18 -0.10 0.10 -0.04 4.32 4.46 3kxfN1 THR 108 HG23 0.06 0.05 -0.25 -0.04 1.22 1.04 3kxfN1 ARG 109 H 0.02 0.69 0.30 -0.55 8.46 8.92 3kxfN1 ARG 109 HA 0.02 0.18 0.84 -0.75 4.34 4.63 3kxfN1 ARG 109 HB2 0.00 0.07 0.15 -0.04 1.90 2.08 3kxfN1 ARG 109 HB3 0.02 -0.12 0.26 -0.04 1.80 1.91 3kxfN1 ARG 109 HG2 0.01 -0.04 -0.16 -0.04 1.67 1.43 3kxfN1 ARG 109 HG3 -0.00 0.06 -0.05 -0.04 1.67 1.64 3kxfN1 ARG 109 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 3kxfN1 ARG 109 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3kxfN1 LEU 110 H 0.10 0.77 0.48 -0.55 8.37 9.17 3kxfN1 LEU 110 HA -0.01 0.24 0.92 -0.75 4.35 4.74 3kxfN1 LEU 110 HB2 0.11 -0.02 0.02 -0.04 1.64 1.71 3kxfN1 LEU 110 HB3 0.26 -0.00 0.27 -0.04 1.64 2.13 3kxfN1 LEU 110 HG -0.02 -0.08 -0.41 -0.04 1.64 1.09 3kxfN1 LEU 110 HD13 -0.10 0.01 -0.18 -0.04 0.93 0.62 3kxfN1 LEU 110 HD23 -0.02 0.06 -0.13 -0.04 0.89 0.76 3kxfN1 GLN 111 H -0.12 0.74 0.36 -0.55 8.47 8.90 3kxfN1 GLN 111 HA -0.28 0.14 0.94 -0.75 4.36 4.41 3kxfN1 GLN 111 HB2 -0.28 0.02 0.14 -0.04 2.15 1.99 3kxfN1 GLN 111 HB3 -1.24 -0.03 0.01 -0.04 2.02 0.72 3kxfN1 GLN 111 HG2 -0.12 0.01 -0.05 -0.04 2.40 2.19 3kxfN1 GLN 111 HG3 -0.09 0.03 -0.33 -0.04 2.39 1.96 3kxfN1 GLN 111 HE21 0.08 -0.01 -0.08 -0.04 6.97 6.91 3kxfN1 GLN 111 HE22 0.03 0.02 -0.14 -0.04 7.69 7.55 3kxfN1 VAL 112 H -0.26 0.24 0.00 -0.55 8.24 7.67 3kxfN1 VAL 112 HA -0.21 0.19 0.79 -0.75 4.13 4.14 3kxfN1 VAL 112 HB -0.09 0.03 -0.01 -0.04 2.12 2.01 3kxfN1 VAL 112 HG13 -0.07 -0.04 -0.56 -0.04 0.97 0.26 3kxfN1 VAL 112 HG23 -0.08 -0.01 -0.31 -0.04 0.95 0.51 3kxfN1 PHE 113 H -0.29 0.43 0.07 -0.55 8.34 7.99 3kxfN1 PHE 113 HA -0.04 0.04 0.49 -0.75 4.62 4.36 3kxfN1 PHE 113 HB2 -0.02 0.05 0.11 -0.04 3.15 3.24 3kxfN1 PHE 113 HB3 -0.04 -0.01 0.08 -0.04 3.06 3.04 3kxfN1 PHE 113 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.20 3kxfN1 PHE 113 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 3kxfN1 PHE 113 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.26 3kxfN1 PRO 114 HA -0.02 0.01 0.40 -0.51 4.44 4.32 3kxfN1 PRO 114 HB2 -0.10 0.02 -0.15 -0.04 2.28 2.01 3kxfN1 PRO 114 HB3 -0.06 0.03 0.05 -0.04 2.02 1.99 3kxfN1 PRO 114 HG2 -0.08 0.00 -0.03 -0.04 2.03 1.88 3kxfN1 PRO 114 HG3 -0.07 0.03 -0.02 -0.04 2.03 1.93 3kxfN1 PRO 114 HD2 0.16 0.09 0.20 -0.04 3.68 4.09 3kxfN1 PRO 114 HD3 0.04 0.19 0.20 -0.04 3.65 4.05 3kxfN1 ASN 115 H -0.04 0.14 0.08 -0.55 8.53 8.16 3kxfN1 ASN 115 HA -0.02 0.14 0.60 -0.75 4.76 4.72 3kxfN1 ASN 115 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.92 3kxfN1 ASN 115 HB3 -0.03 -0.00 0.21 -0.04 2.79 2.92 3kxfN1 ASN 115 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.97 3kxfN1 ASN 115 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.71 3kxfN1 ILE 116 H -0.07 0.29 -0.05 -0.55 8.25 7.87 3kxfN1 ILE 116 HA -0.12 -0.01 0.27 -0.75 4.18 3.56 3kxfN1 ILE 116 HB -0.10 -0.08 0.08 -0.04 1.89 1.75 3kxfN1 ILE 116 HG12 -0.13 0.09 -0.08 -0.04 1.49 1.33 3kxfN1 ILE 116 HG13 -0.22 0.12 -0.06 -0.04 1.21 1.01 3kxfN1 ILE 116 HG23 -0.12 0.04 -0.23 -0.04 0.93 0.58 3kxfN1 ILE 116 HD13 -0.24 0.01 -0.26 -0.04 0.88 0.35 3kxfN1 GLN 117 H -0.05 0.06 0.24 -0.55 8.47 8.17 3kxfN1 GLN 117 HA -0.01 0.17 0.52 -0.75 4.36 4.28 3kxfN1 GLN 117 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.24 3kxfN1 GLN 117 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 3kxfN1 GLN 117 HG2 -0.03 0.26 0.11 -0.04 2.40 2.70 3kxfN1 GLN 117 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.36 3kxfN1 GLN 117 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 3kxfN1 GLN 117 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 3kxfN1 ASN 118 H 0.03 0.02 0.03 -0.55 8.53 8.07 3kxfN1 ASN 118 HA 0.02 0.26 0.91 -0.75 4.76 5.20 3kxfN1 ASN 118 HB2 0.10 -0.05 0.19 -0.04 2.88 3.08 3kxfN1 ASN 118 HB3 0.04 0.03 0.13 -0.04 2.79 2.95 3kxfN1 ASN 118 HD21 0.02 -0.01 -0.00 -0.04 7.03 6.99 3kxfN1 ASN 118 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 3kxfN1 PRO 119 HA 0.01 0.07 0.11 -0.51 4.44 4.12 3kxfN1 PRO 119 HB2 0.02 0.00 0.10 -0.04 2.28 2.36 3kxfN1 PRO 119 HB3 0.00 -0.07 0.00 -0.04 2.02 1.92 3kxfN1 PRO 119 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 3kxfN1 PRO 119 HG3 -0.01 0.16 -0.11 -0.04 2.03 2.03 3kxfN1 PRO 119 HD2 0.01 0.06 0.08 -0.04 3.68 3.80 3kxfN1 PRO 119 HD3 0.01 0.55 -0.27 -0.04 3.65 3.90 3kxfN1 ASP 120 H 0.04 0.33 0.24 -0.55 8.40 8.46 3kxfN1 ASP 120 HA 0.04 0.18 0.92 -0.75 4.63 5.02 3kxfN1 ASP 120 HB2 0.05 0.11 0.02 -0.04 2.71 2.85 3kxfN1 ASP 120 HB3 0.09 -0.08 0.22 -0.04 2.70 2.88 3kxfN1 PRO 121 HA 0.11 0.12 0.25 -0.51 4.44 4.40 3kxfN1 PRO 121 HB2 0.11 0.08 0.18 -0.04 2.28 2.61 3kxfN1 PRO 121 HB3 0.24 -0.04 0.09 -0.04 2.02 2.27 3kxfN1 PRO 121 HG2 0.09 0.11 0.07 -0.04 2.03 2.26 3kxfN1 PRO 121 HG3 0.11 -0.11 0.04 -0.04 2.03 2.03 3kxfN1 PRO 121 HD2 0.06 0.08 0.05 -0.04 3.68 3.83 3kxfN1 PRO 121 HD3 0.05 0.23 -0.53 -0.04 3.65 3.36 3kxfN1 ALA 122 H 0.08 0.38 0.42 -0.55 8.40 8.73 3kxfN1 ALA 122 HA -0.27 0.15 0.85 -0.75 4.34 4.33 3kxfN1 ALA 122 HB3 -0.22 0.00 -0.03 -0.04 1.41 1.12 3kxfN1 VAL 123 H -0.68 0.60 0.24 -0.55 8.24 7.85 3kxfN1 VAL 123 HA -0.15 0.45 1.23 -0.75 4.13 4.90 3kxfN1 VAL 123 HB -0.33 0.00 0.15 -0.04 2.12 1.90 3kxfN1 VAL 123 HG13 0.20 0.00 -0.13 -0.04 0.97 1.00 3kxfN1 VAL 123 HG23 -0.45 -0.01 -0.14 -0.04 0.95 0.30 3kxfN1 TYR 124 H 0.01 0.44 0.30 -0.55 8.29 8.49 3kxfN1 TYR 124 HA -0.01 0.19 0.89 -0.75 4.56 4.87 3kxfN1 TYR 124 HB2 0.07 -0.03 0.04 -0.04 3.06 3.10 3kxfN1 TYR 124 HB3 0.04 -0.03 0.05 -0.04 2.98 3.01 3kxfN1 TYR 124 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.10 3kxfN1 TYR 124 HE2 0.22 -0.00 -0.07 -0.04 6.85 6.96 3kxfN1 GLN 125 H 0.18 0.18 0.11 -0.55 8.47 8.39 3kxfN1 GLN 125 HA 0.15 0.31 1.10 -0.75 4.36 5.17 3kxfN1 GLN 125 HB2 0.08 -0.05 0.01 -0.04 2.15 2.15 3kxfN1 GLN 125 HB3 0.08 -0.03 0.18 -0.04 2.02 2.22 3kxfN1 GLN 125 HG2 0.09 0.05 -0.20 -0.04 2.40 2.29 3kxfN1 GLN 125 HG3 0.10 0.07 -0.03 -0.04 2.39 2.49 3kxfN1 GLN 125 HE21 0.03 0.01 -0.00 -0.04 6.97 6.98 3kxfN1 GLN 125 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 3kxfN1 LEU 126 H 0.15 0.29 0.08 -0.55 8.37 8.34 3kxfN1 LEU 126 HA 0.07 -0.01 0.44 -0.75 4.35 4.10 3kxfN1 LEU 126 HB2 0.10 -0.04 0.09 -0.04 1.64 1.75 3kxfN1 LEU 126 HB3 0.06 0.13 -0.02 -0.04 1.64 1.77 3kxfN1 LEU 126 HG 0.08 -0.03 -0.05 -0.04 1.64 1.60 3kxfN1 LEU 126 HD13 0.15 -0.00 -0.13 -0.04 0.93 0.91 3kxfN1 LEU 126 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 3kxfN1 ARG 127 H 0.04 0.07 0.22 -0.55 8.46 8.24 3kxfN1 ARG 127 HA 0.05 0.06 0.60 -0.75 4.34 4.30 3kxfN1 ARG 127 HB2 0.03 -0.06 0.17 -0.04 1.90 1.99 3kxfN1 ARG 127 HB3 0.02 0.14 -0.02 -0.04 1.80 1.90 3kxfN1 ARG 127 HG2 0.04 0.03 0.09 -0.04 1.67 1.78 3kxfN1 ARG 127 HG3 0.02 -0.02 0.07 -0.04 1.67 1.70 3kxfN1 ARG 127 HD2 0.03 -0.03 0.11 -0.04 3.22 3.29 3kxfN1 ARG 127 HD3 0.03 -0.02 0.05 -0.04 3.22 3.24 3kxfN1 ASP 128 H 0.03 0.12 0.22 -0.55 8.40 8.23 3kxfN1 ASP 128 HA 0.01 0.09 0.67 -0.75 4.63 4.65 3kxfN1 ASP 128 HB2 0.03 0.60 0.30 -0.04 2.71 3.60 3kxfN1 ASP 128 HB3 0.02 -0.04 0.14 -0.04 2.70 2.78 3kxfN1 SER 129 H -0.00 0.14 0.09 -0.55 8.46 8.14 3kxfN1 SER 129 HA 0.00 0.18 0.74 -0.75 4.49 4.66 3kxfN1 SER 129 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 3kxfN1 SER 129 HB3 -0.01 -0.00 -0.00 -0.04 3.93 3.88 3kxfN1 LYS 130 H 0.00 -0.06 -0.28 -0.55 8.42 7.53 3kxfN1 LYS 130 HA 0.00 -0.16 0.35 -0.75 4.32 3.76 3kxfN1 LYS 130 HB2 0.00 0.06 -0.29 -0.04 1.87 1.60 3kxfN1 LYS 130 HB3 0.00 0.03 -0.03 -0.04 1.79 1.75 3kxfN1 LYS 130 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 3kxfN1 LYS 130 HG3 0.01 -0.07 0.09 -0.04 1.46 1.44 3kxfN1 LYS 130 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.47 3kxfN1 LYS 130 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 3kxfN1 LYS 130 HE2 0.02 -0.04 0.06 -0.04 2.99 2.99 3kxfN1 LYS 130 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 3kxfN1 SER 131 H -0.01 0.14 0.10 -0.55 8.46 8.15 3kxfN1 SER 131 HA 0.00 -0.04 0.42 -0.75 4.49 4.12 3kxfN1 SER 131 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 3kxfN1 SER 131 HB3 0.00 0.04 -0.00 -0.04 3.93 3.93 3kxfN1 SER 132 H 0.00 0.36 0.20 -0.55 8.46 8.48 3kxfN1 SER 132 HA -0.01 0.10 0.31 -0.75 4.49 4.14 3kxfN1 SER 132 HB2 -0.03 -0.08 0.04 -0.04 3.95 3.84 3kxfN1 SER 132 HB3 -0.04 0.15 0.19 -0.04 3.93 4.19 3kxfN1 ASP 133 H 0.01 0.14 0.10 -0.55 8.40 8.11 3kxfN1 ASP 133 HA 0.03 0.06 0.29 -0.75 4.63 4.27 3kxfN1 ASP 133 HB2 0.06 -0.04 0.11 -0.04 2.71 2.80 3kxfN1 ASP 133 HB3 0.08 0.09 0.04 -0.04 2.70 2.87 3kxfN1 LYS 134 H 0.04 -0.03 -0.39 -0.55 8.42 7.49 3kxfN1 LYS 134 HA 0.04 0.02 0.22 -0.75 4.32 3.85 3kxfN1 LYS 134 HB2 0.06 0.68 0.94 -0.04 1.87 3.52 3kxfN1 LYS 134 HB3 0.10 -0.06 0.21 -0.04 1.79 2.00 3kxfN1 LYS 134 HG2 0.07 -0.06 -0.06 -0.04 1.46 1.36 3kxfN1 LYS 134 HG3 0.05 -0.05 0.10 -0.04 1.46 1.52 3kxfN1 LYS 134 HD2 0.06 0.05 0.09 -0.04 1.69 1.85 3kxfN1 LYS 134 HD3 0.09 0.04 0.04 -0.04 1.68 1.81 3kxfN1 LYS 134 HE2 0.05 -0.04 0.00 -0.04 2.99 2.97 3kxfN1 LYS 134 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 3kxfN1 SER 135 H 0.13 0.30 0.16 -0.55 8.46 8.50 3kxfN1 SER 135 HA 0.09 0.15 0.86 -0.75 4.49 4.83 3kxfN1 SER 135 HB2 0.13 0.09 0.03 -0.04 3.95 4.17 3kxfN1 SER 135 HB3 0.09 0.02 -0.17 -0.04 3.93 3.83 3kxfN1 VAL 136 H 0.15 0.38 0.22 -0.55 8.24 8.44 3kxfN1 VAL 136 HA 0.35 0.17 1.01 -0.75 4.13 4.91 3kxfN1 VAL 136 HB 0.12 -0.03 0.04 -0.04 2.12 2.20 3kxfN1 VAL 136 HG13 0.24 -0.00 -0.15 -0.04 0.97 1.01 3kxfN1 VAL 136 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.74 3kxfN1 CYS 137 H 0.41 0.98 0.46 -0.55 8.50 9.80 3kxfN1 CYS 137 HA 0.25 0.29 1.12 -0.75 4.58 5.49 3kxfN1 CYS 137 HB2 0.31 -0.03 0.08 -0.04 2.97 3.29 3kxfN1 CYS 137 HB3 0.37 0.03 0.02 -0.04 2.97 3.34 3kxfN1 LEU 138 H 0.28 0.61 0.32 -0.55 8.37 9.04 3kxfN1 LEU 138 HA 0.35 0.34 1.16 -0.75 4.35 5.44 3kxfN1 LEU 138 HB2 0.23 -0.01 -0.06 -0.04 1.64 1.75 3kxfN1 LEU 138 HB3 0.28 -0.09 0.13 -0.04 1.64 1.92 3kxfN1 LEU 138 HG 0.21 0.01 -0.38 -0.04 1.64 1.44 3kxfN1 LEU 138 HD13 0.17 0.04 -0.07 -0.04 0.93 1.03 3kxfN1 LEU 138 HD23 0.22 -0.02 -0.08 -0.04 0.89 0.96 3kxfN1 PHE 139 H 0.18 0.58 0.33 -0.55 8.34 8.88 3kxfN1 PHE 139 HA -0.28 0.36 1.08 -0.75 4.62 5.02 3kxfN1 PHE 139 HB2 -1.79 -0.01 0.02 -0.04 3.15 1.32 3kxfN1 PHE 139 HB3 -0.74 -0.05 0.16 -0.04 3.06 2.39 3kxfN1 PHE 139 HD2 -0.57 0.10 -0.05 -0.04 7.28 6.72 3kxfN1 PHE 139 HE2 -0.61 -0.02 -0.14 -0.04 7.38 6.57 3kxfN1 PHE 139 HZ -0.43 0.00 -0.05 -0.04 7.32 6.81 3kxfN1 THR 140 H 0.05 0.65 0.41 -0.55 8.28 8.85 3kxfN1 THR 140 HA -0.05 0.36 1.19 -0.75 4.39 5.14 3kxfN1 THR 140 HB 0.13 -0.04 -0.22 -0.04 4.32 4.14 3kxfN1 THR 140 HG23 0.28 0.03 -0.07 -0.04 1.22 1.42 3kxfN1 ASP 141 H -0.15 0.34 0.30 -0.55 8.40 8.35 3kxfN1 ASP 141 HA -0.10 -0.06 0.43 -0.75 4.63 4.14 3kxfN1 ASP 141 HB2 0.08 0.45 -0.13 -0.04 2.71 3.08 3kxfN1 ASP 141 HB3 0.06 -0.24 0.24 -0.04 2.70 2.72 3kxfN1 PHE 142 H -0.34 0.10 -0.44 -0.55 8.34 7.11 3kxfN1 PHE 142 HA -0.11 0.13 0.64 -0.75 4.62 4.53 3kxfN1 PHE 142 HB2 -0.14 -0.05 0.10 -0.04 3.15 3.02 3kxfN1 PHE 142 HB3 -0.40 0.02 0.01 -0.04 3.06 2.65 3kxfN1 PHE 142 HD2 -0.71 0.03 -0.24 -0.04 7.28 6.33 3kxfN1 PHE 142 HE2 -0.39 0.14 -0.25 -0.04 7.38 6.84 3kxfN1 PHE 142 HZ -0.18 -0.04 -0.24 -0.04 7.32 6.82 3kxfN1 ASP 143 H 0.12 0.10 0.12 -0.55 8.40 8.20 3kxfN1 ASP 143 HA -0.11 0.16 0.48 -0.75 4.63 4.41 3kxfN1 ASP 143 HB2 -0.02 -0.01 0.19 -0.04 2.71 2.83 3kxfN1 ASP 143 HB3 0.01 0.12 0.12 -0.04 2.70 2.90 3kxfN1 SER 144 H -0.06 0.19 0.15 -0.55 8.46 8.20 3kxfN1 SER 144 HA -0.20 0.17 0.54 -0.75 4.49 4.25 3kxfN1 SER 144 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 3kxfN1 SER 144 HB3 -0.07 -0.01 0.13 -0.04 3.93 3.94 3kxfN1 GLN 145 H -0.00 -0.03 -0.54 -0.55 8.47 7.34 3kxfN1 GLN 145 HA -0.04 0.22 0.68 -0.75 4.36 4.46 3kxfN1 GLN 145 HB2 0.01 0.01 -0.05 -0.04 2.15 2.08 3kxfN1 GLN 145 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 3kxfN1 GLN 145 HG2 -0.00 -0.12 -0.04 -0.04 2.40 2.19 3kxfN1 GLN 145 HG3 0.00 0.04 -0.03 -0.04 2.39 2.36 3kxfN1 GLN 145 HE21 0.02 0.03 -0.12 -0.04 6.97 6.85 3kxfN1 GLN 145 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 3kxfN1 THR 146 H 0.07 0.16 -0.22 -0.55 8.28 7.74 3kxfN1 THR 146 HA 0.02 0.20 0.82 -0.75 4.39 4.68 3kxfN1 THR 146 HB 0.13 0.01 -0.09 -0.04 4.32 4.33 3kxfN1 THR 146 HG23 0.00 0.04 -0.07 -0.04 1.22 1.16 3kxfN1 ASN 147 H 0.00 0.23 0.07 -0.55 8.53 8.29 3kxfN1 ASN 147 HA 0.01 0.15 0.85 -0.75 4.76 5.01 3kxfN1 ASN 147 HB2 0.01 -0.02 0.01 -0.04 2.88 2.83 3kxfN1 ASN 147 HB3 0.01 0.03 -0.06 -0.04 2.79 2.74 3kxfN1 ASN 147 HD21 0.00 0.05 -0.07 -0.04 7.03 6.97 3kxfN1 ASN 147 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 3kxfN1 VAL 148 H 0.06 0.12 0.05 -0.55 8.24 7.93 3kxfN1 VAL 148 HA 0.06 0.05 0.57 -0.75 4.13 4.06 3kxfN1 VAL 148 HB 0.14 -0.13 0.13 -0.04 2.12 2.22 3kxfN1 VAL 148 HG13 0.26 0.07 -0.17 -0.04 0.97 1.09 3kxfN1 VAL 148 HG23 0.10 0.00 -0.13 -0.04 0.95 0.88 3kxfN1 SER 149 H 0.06 0.09 0.10 -0.55 8.46 8.16 3kxfN1 SER 149 HA 0.03 0.05 0.49 -0.75 4.49 4.31 3kxfN1 SER 149 HB2 0.02 -0.09 -0.29 -0.04 3.95 3.55 3kxfN1 SER 149 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 3kxfN1 GLN 150 H 0.01 0.04 0.08 -0.55 8.47 8.06 3kxfN1 GLN 150 HA -0.01 0.20 0.58 -0.75 4.36 4.37 3kxfN1 GLN 150 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.08 3kxfN1 GLN 150 HB3 -0.01 0.06 0.14 -0.04 2.02 2.16 3kxfN1 GLN 150 HG2 0.01 -0.05 0.07 -0.04 2.40 2.38 3kxfN1 GLN 150 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 3kxfN1 GLN 150 HE21 0.04 0.09 0.00 -0.04 6.97 7.06 3kxfN1 GLN 150 HE22 0.03 -0.07 0.05 -0.04 7.69 7.66 3kxfN1 SER 151 H -0.08 0.26 0.14 -0.55 8.46 8.23 3kxfN1 SER 151 HA -0.06 0.14 0.95 -0.75 4.49 4.76 3kxfN1 SER 151 HB2 -0.11 -0.17 0.07 -0.04 3.95 3.69 3kxfN1 SER 151 HB3 -0.12 0.06 -0.09 -0.04 3.93 3.75 3kxfN1 LYS 152 H -0.05 0.17 0.08 -0.55 8.42 8.06 3kxfN1 LYS 152 HA -0.05 0.10 0.47 -0.75 4.32 4.08 3kxfN1 LYS 152 HB2 -0.05 -0.04 0.09 -0.04 1.87 1.83 3kxfN1 LYS 152 HB3 -0.04 0.00 -0.00 -0.04 1.79 1.71 3kxfN1 LYS 152 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.41 3kxfN1 LYS 152 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 3kxfN1 LYS 152 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 3kxfN1 LYS 152 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 3kxfN1 LYS 152 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 3kxfN1 LYS 152 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 3kxfN1 ASP 153 H -0.09 0.03 -0.21 -0.55 8.40 7.59 3kxfN1 ASP 153 HA -0.09 -0.00 0.43 -0.75 4.63 4.22 3kxfN1 ASP 153 HB2 -0.09 0.01 0.08 -0.04 2.71 2.68 3kxfN1 ASP 153 HB3 -0.16 0.02 0.07 -0.04 2.70 2.59 3kxfN1 SER 154 H -0.10 0.12 0.25 -0.55 8.46 8.18 3kxfN1 SER 154 HA -0.14 0.17 0.28 -0.75 4.49 4.05 3kxfN1 SER 154 HB2 -0.09 -0.08 0.14 -0.04 3.95 3.88 3kxfN1 SER 154 HB3 -0.08 0.01 0.06 -0.04 3.93 3.88 3kxfN1 ASP 155 H -0.21 -0.01 -0.30 -0.55 8.40 7.33 3kxfN1 ASP 155 HA -0.50 0.25 0.76 -0.75 4.63 4.39 3kxfN1 ASP 155 HB2 -0.12 -0.02 0.02 -0.04 2.71 2.54 3kxfN1 ASP 155 HB3 -0.16 -0.05 0.10 -0.04 2.70 2.55 3kxfN1 VAL 156 H -0.50 0.56 -0.35 -0.55 8.24 7.40 3kxfN1 VAL 156 HA -0.69 0.17 0.84 -0.75 4.13 3.70 3kxfN1 VAL 156 HB -0.27 0.01 0.08 -0.04 2.12 1.89 3kxfN1 VAL 156 HG13 -0.30 0.02 -0.16 -0.04 0.97 0.48 3kxfN1 VAL 156 HG23 -0.22 -0.04 -0.14 -0.04 0.95 0.51 3kxfN1 TYR 157 H -0.86 0.53 0.23 -0.55 8.29 7.65 3kxfN1 TYR 157 HA -0.47 0.19 0.91 -0.75 4.56 4.44 3kxfN1 TYR 157 HB2 -2.64 -0.06 0.12 -0.04 3.06 0.44 3kxfN1 TYR 157 HB3 -0.86 0.03 -0.01 -0.04 2.98 2.10 3kxfN1 TYR 157 HD2 -0.69 0.04 -0.06 -0.04 7.15 6.39 3kxfN1 TYR 157 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 3kxfN1 ILE 158 H -0.21 0.23 0.17 -0.55 8.25 7.89 3kxfN1 ILE 158 HA -0.08 0.21 1.08 -0.75 4.18 4.64 3kxfN1 ILE 158 HB -0.03 -0.01 0.09 -0.04 1.89 1.90 3kxfN1 ILE 158 HG12 -0.29 -0.02 -0.16 -0.04 1.49 0.97 3kxfN1 ILE 158 HG13 -0.22 -0.12 -0.31 -0.04 1.21 0.52 3kxfN1 ILE 158 HG23 0.15 0.05 -0.17 -0.04 0.93 0.91 3kxfN1 ILE 158 HD13 -0.12 -0.01 -0.20 -0.04 0.88 0.51 3kxfN1 THR 159 H 0.21 0.67 0.28 -0.55 8.28 8.89 3kxfN1 THR 159 HA 0.13 0.05 0.69 -0.75 4.39 4.51 3kxfN1 THR 159 HB 0.20 -0.01 0.15 -0.04 4.32 4.62 3kxfN1 THR 159 HG23 0.45 0.05 0.06 -0.04 1.22 1.73 3kxfN1 ASP 160 H 0.12 0.05 0.16 -0.55 8.40 8.18 3kxfN1 ASP 160 HA 0.13 0.12 0.49 -0.75 4.63 4.62 3kxfN1 ASP 160 HB2 0.10 -0.03 0.15 -0.04 2.71 2.89 3kxfN1 ASP 160 HB3 0.11 0.09 0.07 -0.04 2.70 2.93 3kxfN1 LYS 161 H 0.13 0.02 0.16 -0.55 8.42 8.18 3kxfN1 LYS 161 HA 0.20 0.24 0.42 -0.75 4.32 4.42 3kxfN1 LYS 161 HB2 0.16 -0.05 0.08 -0.04 1.87 2.01 3kxfN1 LYS 161 HB3 0.26 -0.05 0.06 -0.04 1.79 2.03 3kxfN1 LYS 161 HG2 0.08 -0.06 0.08 -0.04 1.46 1.52 3kxfN1 LYS 161 HG3 0.09 -0.00 -0.18 -0.04 1.46 1.33 3kxfN1 LYS 161 HD2 -0.11 -0.04 -0.06 -0.04 1.69 1.44 3kxfN1 LYS 161 HD3 0.09 0.09 -0.00 -0.04 1.68 1.82 3kxfN1 LYS 161 HE2 -0.21 0.01 0.01 -0.04 2.99 2.75 3kxfN1 LYS 161 HE3 -0.29 -0.06 -0.04 -0.04 2.99 2.56 3kxfN1 CYS 162 H 0.05 0.17 0.34 -0.55 8.50 8.52 3kxfN1 CYS 162 HA 0.08 0.09 0.76 -0.75 4.58 4.75 3kxfN1 CYS 162 HB2 0.09 0.14 -0.24 -0.04 2.97 2.92 3kxfN1 CYS 162 HB3 0.06 -0.04 0.04 -0.04 2.97 2.99 3kxfN1 VAL 163 H 0.04 0.19 0.18 -0.55 8.24 8.11 3kxfN1 VAL 163 HA -0.06 0.28 1.02 -0.75 4.13 4.62 3kxfN1 VAL 163 HB 0.02 0.01 0.15 -0.04 2.12 2.27 3kxfN1 VAL 163 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3kxfN1 VAL 163 HG23 0.10 0.00 -0.06 -0.04 0.95 0.95 3kxfN1 LEU 164 H -0.08 0.62 0.44 -0.55 8.37 8.80 3kxfN1 LEU 164 HA -0.00 0.12 0.63 -0.75 4.35 4.34 3kxfN1 LEU 164 HB2 -0.01 0.10 -0.01 -0.04 1.64 1.68 3kxfN1 LEU 164 HB3 -0.02 -0.14 0.14 -0.04 1.64 1.57 3kxfN1 LEU 164 HG 0.05 0.01 -0.10 -0.04 1.64 1.56 3kxfN1 LEU 164 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.74 3kxfN1 LEU 164 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 3kxfN1 ASP 165 H 0.01 0.21 0.14 -0.55 8.40 8.22 3kxfN1 ASP 165 HA -0.03 0.27 1.01 -0.75 4.63 5.12 3kxfN1 ASP 165 HB2 -0.02 0.02 -0.05 -0.04 2.71 2.62 3kxfN1 ASP 165 HB3 0.00 0.00 0.21 -0.04 2.70 2.87 3kxfN1 MET 166 H 0.07 0.65 0.14 -0.55 8.47 8.78 3kxfN1 MET 166 HA 0.06 0.09 0.77 -0.75 4.52 4.68 3kxfN1 MET 166 HB2 0.28 0.03 0.17 -0.04 2.15 2.59 3kxfN1 MET 166 HB3 0.10 -0.07 0.09 -0.04 2.03 2.11 3kxfN1 MET 166 HG2 0.10 0.01 -0.09 -0.04 2.63 2.62 3kxfN1 MET 166 HG3 0.29 0.02 -0.14 -0.04 2.56 2.69 3kxfN1 MET 166 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 3kxfN1 ARG 167 H 0.03 0.37 0.02 -0.55 8.46 8.33 3kxfN1 ARG 167 HA 0.02 0.08 0.23 -0.75 4.34 3.91 3kxfN1 ARG 167 HB2 0.02 -0.01 0.18 -0.04 1.90 2.04 3kxfN1 ARG 167 HB3 0.01 0.05 -0.02 -0.04 1.80 1.81 3kxfN1 ARG 167 HG2 0.00 0.00 0.01 -0.04 1.67 1.65 3kxfN1 ARG 167 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 3kxfN1 ARG 167 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 3kxfN1 ARG 167 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 3kxfN1 SER 168 H 0.02 0.10 -0.01 -0.55 8.46 8.02 3kxfN1 SER 168 HA 0.01 0.10 0.39 -0.75 4.49 4.24 3kxfN1 SER 168 HB2 0.01 0.06 0.00 -0.04 3.95 3.98 3kxfN1 SER 168 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 3kxfN1 MET 169 H 0.04 0.03 -0.44 -0.55 8.47 7.56 3kxfN1 MET 169 HA 0.02 0.13 0.45 -0.75 4.52 4.36 3kxfN1 MET 169 HB2 0.02 -0.11 0.03 -0.04 2.15 2.06 3kxfN1 MET 169 HB3 0.08 0.01 -0.01 -0.04 2.03 2.07 3kxfN1 MET 169 HG2 -0.04 0.03 0.07 -0.04 2.63 2.65 3kxfN1 MET 169 HG3 -0.02 0.01 0.02 -0.04 2.56 2.53 3kxfN1 MET 169 HE3 -0.11 0.01 -0.01 -0.04 2.10 1.95 3kxfN1 ASP 170 H 0.05 0.39 -0.42 -0.55 8.40 7.86 3kxfN1 ASP 170 HA 0.04 0.02 0.29 -0.75 4.63 4.23 3kxfN1 ASP 170 HB2 0.03 0.04 -0.28 -0.04 2.71 2.46 3kxfN1 ASP 170 HB3 0.04 -0.03 0.29 -0.04 2.70 2.96 3kxfN1 PHE 171 H 0.14 0.49 -0.05 -0.55 8.34 8.38 3kxfN1 PHE 171 HA -0.02 0.17 0.90 -0.75 4.62 4.91 3kxfN1 PHE 171 HB2 -0.02 0.16 -0.20 -0.04 3.15 3.05 3kxfN1 PHE 171 HB3 -0.02 -0.11 -0.02 -0.04 3.06 2.87 3kxfN1 PHE 171 HD2 -0.02 -0.05 -0.11 -0.04 7.28 7.07 3kxfN1 PHE 171 HE2 -0.03 -0.04 -0.08 -0.04 7.38 7.20 3kxfN1 PHE 171 HZ -0.03 -0.03 -0.02 -0.04 7.32 7.19 3kxfN1 LYS 172 H -0.75 0.23 0.21 -0.55 8.42 7.55 3kxfN1 LYS 172 HA -0.32 0.38 0.94 -0.75 4.32 4.56 3kxfN1 LYS 172 HB2 -0.25 -0.06 0.02 -0.04 1.87 1.55 3kxfN1 LYS 172 HB3 -0.23 -0.01 0.02 -0.04 1.79 1.53 3kxfN1 LYS 172 HG2 -0.11 0.07 -0.00 -0.04 1.46 1.38 3kxfN1 LYS 172 HG3 -0.11 0.03 -0.20 -0.04 1.46 1.14 3kxfN1 LYS 172 HD2 -0.10 -0.02 -0.08 -0.04 1.69 1.46 3kxfN1 LYS 172 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.50 3kxfN1 LYS 172 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.81 3kxfN1 LYS 172 HE3 -0.05 0.03 -0.13 -0.04 2.99 2.80 3kxfN1 SER 173 H -0.24 0.42 0.37 -0.55 8.46 8.46 3kxfN1 SER 173 HA -0.33 0.14 0.65 -0.75 4.49 4.19 3kxfN1 SER 173 HB2 -0.05 -0.05 0.17 -0.04 3.95 3.98 3kxfN1 SER 173 HB3 -0.09 0.07 -0.19 -0.04 3.93 3.68 3kxfN1 ASN 174 H -0.40 0.19 0.22 -0.55 8.53 8.00 3kxfN1 ASN 174 HA -0.27 0.42 1.15 -0.75 4.76 5.31 3kxfN1 ASN 174 HB2 -1.29 0.13 0.06 -0.04 2.88 1.74 3kxfN1 ASN 174 HB3 -0.93 0.00 -0.00 -0.04 2.79 1.82 3kxfN1 ASN 174 HD21 -0.22 -0.07 -0.19 -0.04 7.03 6.51 3kxfN1 ASN 174 HD22 -0.48 0.23 -0.37 -0.04 7.74 7.09 3kxfN1 SER 175 H -0.09 0.48 0.42 -0.55 8.46 8.71 3kxfN1 SER 175 HA 0.07 0.41 1.08 -0.75 4.49 5.29 3kxfN1 SER 175 HB2 0.10 0.03 0.01 -0.04 3.95 4.05 3kxfN1 SER 175 HB3 0.03 -0.07 -0.11 -0.04 3.93 3.74 3kxfN1 ALA 176 H 0.19 0.59 0.41 -0.55 8.40 9.04 3kxfN1 ALA 176 HA 0.23 0.22 0.64 -0.75 4.34 4.68 3kxfN1 ALA 176 HB3 0.29 0.03 -0.08 -0.04 1.41 1.61 3kxfN1 VAL 177 H 0.33 0.25 0.15 -0.55 8.24 8.42 3kxfN1 VAL 177 HA 0.43 0.32 1.17 -0.75 4.13 5.30 3kxfN1 VAL 177 HB 0.35 -0.04 0.13 -0.04 2.12 2.52 3kxfN1 VAL 177 HG13 0.39 0.00 -0.14 -0.04 0.97 1.18 3kxfN1 VAL 177 HG23 0.19 -0.01 -0.16 -0.04 0.95 0.93 3kxfN1 ALA 178 H 0.48 0.67 0.39 -0.55 8.40 9.38 3kxfN1 ALA 178 HA 0.06 0.45 1.15 -0.75 4.34 5.24 3kxfN1 ALA 178 HB3 -0.30 -0.02 -0.03 -0.04 1.41 1.03 3kxfN1 TRP 179 H -0.40 0.57 0.35 -0.55 7.97 7.95 3kxfN1 TRP 179 HA -0.12 0.11 0.67 -0.75 4.62 4.52 3kxfN1 TRP 179 HB2 -0.01 0.11 0.19 -0.04 3.23 3.48 3kxfN1 TRP 179 HB3 0.05 0.01 -0.14 -0.04 3.23 3.11 3kxfN1 TRP 179 HD1 0.01 -0.03 -0.21 -0.04 7.22 6.94 3kxfN1 TRP 179 HE1 -0.26 -0.01 -0.08 -0.04 10.20 9.81 3kxfN1 TRP 179 HE3 0.07 -0.09 -0.40 -0.04 7.59 7.13 3kxfN1 TRP 179 HZ2 -0.32 -0.00 -0.06 -0.04 7.44 7.02 3kxfN1 TRP 179 HZ3 0.07 0.02 -0.09 -0.04 7.13 7.09 3kxfN1 TRP 179 HH2 -0.02 0.00 -0.08 -0.04 7.19 7.05 3kxfN1 SER 180 H -0.08 0.45 0.26 -0.55 8.46 8.54 3kxfN1 SER 180 HA -0.12 0.07 0.44 -0.75 4.49 4.13 3kxfN1 SER 180 HB2 -0.97 0.10 0.03 -0.04 3.95 3.07 3kxfN1 SER 180 HB3 -0.61 0.01 -0.04 -0.04 3.93 3.25 3kxfN1 ASN 181 H 0.01 0.17 0.22 -0.55 8.53 8.39 3kxfN1 ASN 181 HA 0.08 0.18 0.74 -0.75 4.76 5.01 3kxfN1 ASN 181 HB2 0.06 0.03 0.09 -0.04 2.88 3.02 3kxfN1 ASN 181 HB3 0.10 -0.03 0.09 -0.04 2.79 2.90 3kxfN1 ASN 181 HD21 0.09 0.03 0.06 -0.04 7.03 7.17 3kxfN1 ASN 181 HD22 0.14 -0.01 0.05 -0.04 7.74 7.88 3kxfN1 LYS 182 H -0.01 -0.02 0.04 -0.55 8.42 7.87 3kxfN1 LYS 182 HA 0.03 0.10 0.33 -0.75 4.32 4.02 3kxfN1 LYS 182 HB2 0.01 -0.09 0.10 -0.04 1.87 1.86 3kxfN1 LYS 182 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 3kxfN1 LYS 182 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 3kxfN1 LYS 182 HG3 0.06 -0.10 -0.20 -0.04 1.46 1.17 3kxfN1 LYS 182 HD2 -0.08 0.03 -0.02 -0.04 1.69 1.59 3kxfN1 LYS 182 HD3 -0.06 0.04 -0.11 -0.04 1.68 1.51 3kxfN1 LYS 182 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 3kxfN1 LYS 182 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3kxfN1 SER 183 H 0.03 0.08 0.15 -0.55 8.46 8.17 3kxfN1 SER 183 HA 0.05 0.19 0.35 -0.75 4.49 4.32 3kxfN1 SER 183 HB2 0.02 -0.09 0.15 -0.04 3.95 4.00 3kxfN1 SER 183 HB3 0.02 0.06 0.02 -0.04 3.93 3.98 3kxfN1 ASP 184 H 0.04 0.01 -0.06 -0.55 8.40 7.84 3kxfN1 ASP 184 HA 0.02 0.11 0.14 -0.75 4.63 4.15 3kxfN1 ASP 184 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 3kxfN1 ASP 184 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 3kxfN1 PHE 185 H 0.18 0.15 -0.72 -0.55 8.34 7.39 3kxfN1 PHE 185 HA -0.04 -0.01 0.26 -0.75 4.62 4.08 3kxfN1 PHE 185 HB2 -0.03 -0.13 -0.10 -0.04 3.15 2.85 3kxfN1 PHE 185 HB3 0.01 0.17 -0.04 -0.04 3.06 3.15 3kxfN1 PHE 185 HD2 -0.02 0.03 -0.16 -0.04 7.28 7.08 3kxfN1 PHE 185 HE2 -0.05 0.04 -0.18 -0.04 7.38 7.15 3kxfN1 PHE 185 HZ -0.12 -0.03 -0.36 -0.04 7.32 6.76 3kxfN1 ALA 186 H -0.30 0.21 0.24 -0.55 8.40 8.00 3kxfN1 ALA 186 HA -0.20 0.21 0.71 -0.75 4.34 4.31 3kxfN1 ALA 186 HB3 -0.11 0.01 0.03 -0.04 1.41 1.29 3kxfN1 CYS 187 H -0.14 0.22 0.06 -0.55 8.50 8.10 3kxfN1 CYS 187 HA -0.22 0.05 0.27 -0.75 4.58 3.92 3kxfN1 CYS 187 HB2 0.02 0.02 0.03 -0.04 2.97 2.99 3kxfN1 CYS 187 HB3 0.09 0.08 -0.12 -0.04 2.97 2.98 3kxfN1 ALA 188 H -0.10 0.06 -0.25 -0.55 8.40 7.57 3kxfN1 ALA 188 HA -0.11 0.12 0.28 -0.75 4.34 3.88 3kxfN1 ALA 188 HB3 -0.20 0.02 0.02 -0.04 1.41 1.21 3kxfN1 ASN 189 H -0.17 0.19 -0.37 -0.55 8.53 7.64 3kxfN1 ASN 189 HA -0.08 0.22 0.79 -0.75 4.76 4.94 3kxfN1 ASN 189 HB2 -0.09 -0.03 0.17 -0.04 2.88 2.89 3kxfN1 ASN 189 HB3 -0.10 0.07 0.00 -0.04 2.79 2.72 3kxfN1 ASN 189 HD21 -0.09 0.04 -0.01 -0.04 7.03 6.92 3kxfN1 ASN 189 HD22 -0.09 -0.02 -0.02 -0.04 7.74 7.57 3kxfN1 ALA 190 H -0.09 0.51 -0.26 -0.55 8.40 8.01 3kxfN1 ALA 190 HA -0.17 0.08 0.52 -0.75 4.34 4.02 3kxfN1 ALA 190 HB3 -0.33 0.02 -0.03 -0.04 1.41 1.03 3kxfN1 PHE 191 H 0.12 0.23 -0.12 -0.55 8.34 8.01 3kxfN1 PHE 191 HA -0.05 0.19 0.61 -0.75 4.62 4.62 3kxfN1 PHE 191 HB2 -0.29 0.07 0.04 -0.04 3.15 2.94 3kxfN1 PHE 191 HB3 -0.24 -0.02 0.10 -0.04 3.06 2.86 3kxfN1 PHE 191 HD2 -0.04 0.06 -0.09 -0.04 7.28 7.17 3kxfN1 PHE 191 HE2 0.13 0.01 -0.28 -0.04 7.38 7.20 3kxfN1 PHE 191 HZ 0.21 0.07 -0.23 -0.04 7.32 7.33 3kxfN1 ASN 192 H -0.05 0.31 -0.86 -0.55 8.53 7.39 3kxfN1 ASN 192 HA -0.02 0.12 0.20 -0.75 4.76 4.30 3kxfN1 ASN 192 HB2 -0.05 0.25 -0.10 -0.04 2.88 2.94 3kxfN1 ASN 192 HB3 -0.04 -0.02 -0.11 -0.04 2.79 2.58 3kxfN1 ASN 192 HD21 -0.06 -0.02 0.01 -0.04 7.03 6.91 3kxfN1 ASN 192 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 3kxfN1 ASN 193 H -0.02 0.09 -0.37 -0.55 8.53 7.68 3kxfN1 ASN 193 HA -0.02 0.16 0.64 -0.75 4.76 4.78 3kxfN1 ASN 193 HB2 -0.03 -0.10 0.04 -0.04 2.88 2.75 3kxfN1 ASN 193 HB3 -0.02 0.16 -0.03 -0.04 2.79 2.87 3kxfN1 ASN 193 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 3kxfN1 ASN 193 HD22 -0.01 0.05 0.01 -0.04 7.74 7.74 3kxfN1 SER 194 H -0.00 0.44 -0.33 -0.55 8.46 8.02 3kxfN1 SER 194 HA -0.01 0.13 0.87 -0.75 4.49 4.74 3kxfN1 SER 194 HB2 -0.07 0.07 -0.02 -0.04 3.95 3.88 3kxfN1 SER 194 HB3 -0.02 0.14 0.08 -0.04 3.93 4.08 3kxfN1 ILE 195 H -0.02 0.14 0.08 -0.55 8.25 7.91 3kxfN1 ILE 195 HA -0.02 0.17 0.68 -0.75 4.18 4.25 3kxfN1 ILE 195 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 3kxfN1 ILE 195 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.46 3kxfN1 ILE 195 HG13 -0.01 -0.02 -0.00 -0.04 1.21 1.14 3kxfN1 ILE 195 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 3kxfN1 ILE 195 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 3kxfN1 ILE 196 H -0.08 0.43 -0.03 -0.55 8.25 8.03 3kxfN1 ILE 196 HA -0.07 0.02 0.54 -0.75 4.18 3.92 3kxfN1 ILE 196 HB -0.14 0.10 -0.10 -0.04 1.89 1.70 3kxfN1 ILE 196 HG12 -0.09 0.17 0.06 -0.04 1.49 1.60 3kxfN1 ILE 196 HG13 -0.03 -0.04 0.02 -0.04 1.21 1.12 3kxfN1 ILE 196 HG23 -0.72 -0.03 -0.08 -0.04 0.93 0.06 3kxfN1 ILE 196 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.83 3kxfN1 PRO 197 HA 0.03 -0.01 0.31 -0.51 4.44 4.26 3kxfN1 PRO 197 HB2 0.05 0.05 0.02 -0.04 2.28 2.36 3kxfN1 PRO 197 HB3 0.05 -0.05 0.11 -0.04 2.02 2.09 3kxfN1 PRO 197 HG2 0.09 0.28 0.14 -0.04 2.03 2.50 3kxfN1 PRO 197 HG3 0.12 -0.09 0.11 -0.04 2.03 2.13 3kxfN1 PRO 197 HD2 0.11 0.04 0.16 -0.04 3.68 3.95 3kxfN1 PRO 197 HD3 0.10 0.09 0.17 -0.04 3.65 3.97 3kxfN1 GLU 198 H 0.03 0.05 0.11 -0.55 8.60 8.24 3kxfN1 GLU 198 HA 0.03 0.06 0.35 -0.75 4.29 3.97 3kxfN1 GLU 198 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 3kxfN1 GLU 198 HB3 0.03 -0.06 0.15 -0.04 1.99 2.06 3kxfN1 GLU 198 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 3kxfN1 GLU 198 HG3 0.03 0.07 -0.42 -0.04 2.34 1.98 3kxfN1 ASP 199 H 0.04 0.00 -0.15 -0.55 8.40 7.75 3kxfN1 ASP 199 HA 0.07 0.08 0.74 -0.75 4.63 4.77 3kxfN1 ASP 199 HB2 0.05 -0.01 0.05 -0.04 2.71 2.76 3kxfN1 ASP 199 HB3 0.04 -0.07 0.09 -0.04 2.70 2.73 3kxfN1 THR 200 H 0.11 0.22 0.03 -0.55 8.28 8.09 3kxfN1 THR 200 HA 0.01 0.21 0.36 -0.75 4.39 4.22 3kxfN1 THR 200 HB 0.00 -0.03 -0.04 -0.04 4.32 4.21 3kxfN1 THR 200 HG23 -0.34 -0.05 -0.32 -0.04 1.22 0.46 3kxfN1 PHE 201 H 0.06 0.84 0.31 -0.55 8.34 9.00 3kxfN1 PHE 201 HA -0.04 -0.03 0.37 -0.75 4.62 4.17 3kxfN1 PHE 201 HB2 -0.03 0.01 0.05 -0.04 3.15 3.14 3kxfN1 PHE 201 HB3 -0.13 0.02 0.14 -0.04 3.06 3.05 3kxfN1 PHE 201 HD2 0.03 0.01 -0.06 -0.04 7.28 7.23 3kxfN1 PHE 201 HE2 0.18 -0.01 -0.09 -0.04 7.38 7.43 3kxfN1 PHE 201 HZ 0.10 -0.05 -0.04 -0.04 7.32 7.28 3kxfN1 PHE 202 H 0.08 0.17 0.24 -0.55 8.34 8.27 3kxfN1 PHE 202 HA -0.37 0.21 0.99 -0.75 4.62 4.69 3kxfN1 PHE 202 HB2 -0.09 -0.04 0.26 -0.04 3.15 3.24 3kxfN1 PHE 202 HB3 -0.14 0.02 0.12 -0.04 3.06 3.02 3kxfN1 PHE 202 HD2 -0.09 0.03 0.06 -0.04 7.28 7.24 3kxfN1 PHE 202 HE2 -0.08 0.02 -0.04 -0.04 7.38 7.23 3kxfN1 PHE 202 HZ -0.13 -0.02 -0.04 -0.04 7.32 7.08 3kxfN1 PRO 203 HA -0.18 0.07 0.46 -0.51 4.44 4.28 3kxfN1 PRO 203 HB2 -0.01 -0.07 0.07 -0.04 2.28 2.23 3kxfN1 PRO 203 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 3kxfN1 PRO 203 HG2 -0.07 0.00 0.04 -0.04 2.03 1.96 3kxfN1 PRO 203 HG3 0.01 -0.01 0.02 -0.04 2.03 2.00 3kxfN1 PRO 203 HD2 -0.41 0.32 0.28 -0.04 3.68 3.82 3kxfN1 PRO 203 HD3 -1.24 0.14 -0.13 -0.04 3.65 2.38 3kxfN1 SER 204 H 0.03 0.08 0.07 -0.55 8.46 8.09 3kxfN1 SER 204 HA 0.01 0.28 0.77 -0.75 4.49 4.79 3kxfN1 SER 204 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 3kxfN1 SER 204 HB3 0.03 0.07 -0.09 -0.04 3.93 3.90