============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 2 1.000 20.200 56.510 -3.823 -99.200 -91.000 PHE 4 1.000 12.980 48.130 3.091 -99.200 -91.000 PHE 7 1.000 8.222 41.011 1.705 -99.200 -91.000 TYR 11 0.840 15.929 42.579 2.811 -99.200 -91.000 PHE 16 1.000 22.700 42.137 7.991 -99.200 -91.000 PHE 29 1.000 13.281 53.522 3.371 -99.200 -91.000 TYR 30 0.840 4.954 56.323 2.707 -99.200 -91.000 TRP 31 1.040 8.531 49.188 1.633 -99.200 -91.000 TRP6 31 1.020 8.039 47.480 3.170 -99.200 -91.000 TRP 37 1.040 6.436 58.427 7.224 -99.200 -91.000 TRP6 37 1.020 7.684 59.694 5.662 -99.200 -91.000 TYR 42 0.840 21.070 51.568 19.304 -99.200 -91.000 HIS 43 0.900 22.107 56.997 19.407 -99.200 -91.000 PHE 49 1.000 11.870 49.079 19.919 -99.200 -91.000 PHE 54 1.000 6.629 57.897 16.528 -99.200 -91.000 TRP 61 1.040 -1.900 51.571 9.558 -99.200 -91.000 TRP6 61 1.020 -2.171 49.490 8.476 -99.200 -91.000 TYR 67 0.840 -4.091 44.090 11.541 -99.200 -91.000 TYR 80 0.840 -11.122 42.457 23.805 -99.200 -91.000 PHE 83 1.000 2.703 43.375 19.238 -99.200 -91.000 HIS 90 0.900 1.803 46.392 27.209 -99.200 -91.000 PHE 101 1.000 6.497 33.997 29.722 -99.200 -91.000 PHE 130 1.000 20.378 16.798 12.746 -99.200 -91.000 TYR 136 0.840 19.112 20.444 17.530 -99.200 -91.000 PHE 159 1.000 -1.964 24.186 21.550 -99.200 -91.000 PHE 162 1.000 -3.041 29.307 17.603 -99.200 -91.000 HIS 197 0.900 -12.835 24.755 23.556 -99.200 -91.000 TYR 248 0.840 12.468 31.296 11.135 -99.200 -91.000 PHE 252 1.000 18.902 33.891 10.740 -99.200 -91.000 PHE 284 1.000 27.534 39.391 11.593 -99.200 -91.000 PHE 295 1.000 0.380 50.923 13.575 -99.200 -91.000 TYR 302 0.840 11.418 60.658 15.291 -99.200 -91.000 PHE 314 1.000 7.256 47.627 8.766 -99.200 -91.000 PHE 327 1.000 25.296 47.548 18.447 -99.200 -91.000 PHE 333 1.000 28.707 35.484 15.516 -99.200 -91.000 TYR 345 0.840 15.824 38.570 22.821 -99.200 -91.000 HIS 350 0.900 3.782 47.349 23.842 -99.200 -91.000 PHE 370 1.000 28.078 24.381 16.658 -99.200 -91.000 PHE 373 1.000 26.176 14.752 16.927 -99.200 -91.000 PHE 384 1.000 18.746 32.554 4.705 -99.200 -91.000 TYR 386 0.840 10.769 34.702 -1.524 -99.200 -91.000 HIS 387 0.900 7.195 34.757 8.695 -99.200 -91.000 PHE 390 1.000 9.747 35.975 12.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pkfA1 ALA 14 HA -0.12 -0.02 0.04 -0.75 4.34 3.49 1pkfA1 ALA 14 HB3 0.07 -0.02 0.11 -0.04 1.41 1.52 1pkfA1 PHE 15 H -0.26 0.18 -0.00 -0.55 8.34 7.70 1pkfA1 PHE 15 HA -0.05 0.01 0.06 -0.75 4.62 3.89 1pkfA1 PHE 15 HB2 -0.09 0.04 0.11 -0.04 3.15 3.17 1pkfA1 PHE 15 HB3 -0.05 -0.07 0.18 -0.04 3.06 3.08 1pkfA1 PHE 15 HD2 -0.02 0.00 -0.00 -0.04 7.28 7.21 1pkfA1 PHE 15 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.33 1pkfA1 PHE 15 HZ 0.00 -0.03 0.01 -0.04 7.32 7.27 1pkfA1 ASP 16 H 0.12 0.14 0.06 -0.55 8.40 8.17 1pkfA1 ASP 16 HA 0.03 0.12 0.52 -0.75 4.63 4.54 1pkfA1 ASP 16 HB2 -0.01 0.00 0.01 -0.04 2.71 2.66 1pkfA1 ASP 16 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 1pkfA1 PHE 17 H 0.06 0.26 0.14 -0.55 8.34 8.25 1pkfA1 PHE 17 HA -0.21 0.17 0.89 -0.75 4.62 4.72 1pkfA1 PHE 17 HB2 -0.44 0.06 -0.14 -0.04 3.15 2.60 1pkfA1 PHE 17 HB3 -0.18 -0.04 0.12 -0.04 3.06 2.92 1pkfA1 PHE 17 HD2 -0.71 -0.02 -0.07 -0.04 7.28 6.45 1pkfA1 PHE 17 HE2 -1.12 0.04 -0.10 -0.04 7.38 6.16 1pkfA1 PHE 17 HZ -0.73 0.05 -0.08 -0.04 7.32 6.52 1pkfA1 LYS 18 H -0.30 0.26 -0.09 -0.55 8.42 7.74 1pkfA1 LYS 18 HA -0.29 0.17 0.80 -0.75 4.32 4.24 1pkfA1 LYS 18 HB2 -0.12 0.06 0.09 -0.04 1.87 1.86 1pkfA1 LYS 18 HB3 -0.11 -0.07 0.11 -0.04 1.79 1.69 1pkfA1 LYS 18 HG2 -0.01 0.06 -0.09 -0.04 1.46 1.37 1pkfA1 LYS 18 HG3 -0.04 -0.06 -0.46 -0.04 1.46 0.86 1pkfA1 LYS 18 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.59 1pkfA1 LYS 18 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1pkfA1 LYS 18 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1pkfA1 LYS 18 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 1pkfA1 PRO 19 HA -2.55 0.14 0.37 -0.51 4.44 1.90 1pkfA1 PRO 19 HB2 -1.19 0.08 -0.10 -0.04 2.28 1.02 1pkfA1 PRO 19 HB3 -1.42 0.10 -0.03 -0.04 2.02 0.62 1pkfA1 PRO 19 HG2 -0.77 0.04 -0.13 -0.04 2.03 1.12 1pkfA1 PRO 19 HG3 -1.87 0.05 -0.10 -0.04 2.03 0.07 1pkfA1 PRO 19 HD2 -0.61 0.12 0.03 -0.04 3.68 3.18 1pkfA1 PRO 19 HD3 -2.51 0.10 -0.32 -0.04 3.65 0.87 1pkfA1 PHE 20 H -0.26 -0.01 -0.45 -0.55 8.34 7.06 1pkfA1 PHE 20 HA 0.03 0.25 0.75 -0.75 4.62 4.90 1pkfA1 PHE 20 HB2 -0.05 -0.05 -0.06 -0.04 3.15 2.95 1pkfA1 PHE 20 HB3 0.00 -0.00 0.07 -0.04 3.06 3.08 1pkfA1 PHE 20 HD2 0.10 -0.03 -0.06 -0.04 7.28 7.25 1pkfA1 PHE 20 HE2 0.17 0.04 -0.14 -0.04 7.38 7.41 1pkfA1 PHE 20 HZ 0.08 0.03 -0.02 -0.04 7.32 7.38 1pkfA1 ALA 21 H -0.13 0.25 -0.18 -0.55 8.40 7.79 1pkfA1 ALA 21 HA 0.06 0.05 0.48 -0.75 4.34 4.18 1pkfA1 ALA 21 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1pkfA1 PRO 22 HA 0.18 0.03 0.58 -0.51 4.44 4.72 1pkfA1 PRO 22 HB2 0.07 0.03 -0.03 -0.04 2.28 2.31 1pkfA1 PRO 22 HB3 0.16 0.03 0.11 -0.04 2.02 2.27 1pkfA1 PRO 22 HG2 0.06 0.02 0.10 -0.04 2.03 2.16 1pkfA1 PRO 22 HG3 0.10 0.04 0.09 -0.04 2.03 2.22 1pkfA1 PRO 22 HD2 0.06 0.04 0.25 -0.04 3.68 3.99 1pkfA1 PRO 22 HD3 0.11 0.22 0.19 -0.04 3.65 4.12 1pkfA1 GLY 23 H 0.00 0.11 0.11 -0.55 8.43 8.12 1pkfA1 GLY 23 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 1pkfA1 GLY 23 HA3 -0.02 0.21 0.63 -0.51 4.01 4.32 1pkfA1 TYR 24 H 0.07 0.47 -0.45 -0.55 8.29 7.83 1pkfA1 TYR 24 HA -0.17 0.11 0.14 -0.75 4.56 3.88 1pkfA1 TYR 24 HB2 -0.14 0.00 -0.02 -0.04 3.06 2.86 1pkfA1 TYR 24 HB3 -0.15 0.13 -0.05 -0.04 2.98 2.86 1pkfA1 TYR 24 HD2 -0.21 -0.00 -0.14 -0.04 7.15 6.76 1pkfA1 TYR 24 HE2 -0.17 0.02 -0.02 -0.04 6.85 6.64 1pkfA1 ALA 25 H -0.08 0.06 -0.16 -0.55 8.40 7.68 1pkfA1 ALA 25 HA -0.23 0.15 0.22 -0.75 4.34 3.73 1pkfA1 ALA 25 HB3 -0.07 -0.02 -0.00 -0.04 1.41 1.28 1pkfA1 GLU 26 H -0.47 -0.09 -0.35 -0.55 8.60 7.14 1pkfA1 GLU 26 HA -1.79 0.04 0.41 -0.75 4.29 2.20 1pkfA1 GLU 26 HB2 -0.34 -0.11 0.05 -0.04 2.09 1.65 1pkfA1 GLU 26 HB3 -0.27 0.12 0.04 -0.04 1.99 1.84 1pkfA1 GLU 26 HG2 -0.19 0.06 -0.23 -0.04 2.34 1.94 1pkfA1 GLU 26 HG3 -0.16 0.00 0.02 -0.04 2.34 2.16 1pkfA1 ASP 27 H -0.38 0.31 -0.49 -0.55 8.40 7.30 1pkfA1 ASP 27 HA -0.27 0.15 0.65 -0.75 4.63 4.40 1pkfA1 ASP 27 HB2 -0.14 0.06 -0.31 -0.04 2.71 2.28 1pkfA1 ASP 27 HB3 -0.14 -0.03 0.09 -0.04 2.70 2.58 1pkfA1 PRO 28 HA -0.71 0.01 0.58 -0.51 4.44 3.80 1pkfA1 PRO 28 HB2 -1.06 -0.08 0.01 -0.04 2.28 1.11 1pkfA1 PRO 28 HB3 -2.03 0.08 0.06 -0.04 2.02 0.10 1pkfA1 PRO 28 HG2 -1.76 -0.02 -0.04 -0.04 2.03 0.17 1pkfA1 PRO 28 HG3 -0.86 0.12 0.01 -0.04 2.03 1.26 1pkfA1 PRO 28 HD2 -0.80 0.06 0.11 -0.04 3.68 3.01 1pkfA1 PRO 28 HD3 -0.64 0.30 -0.06 -0.04 3.65 3.21 1pkfA1 PHE 29 H -0.36 0.14 -0.33 -0.55 8.34 7.24 1pkfA1 PHE 29 HA -0.13 0.04 0.10 -0.75 4.62 3.87 1pkfA1 PHE 29 HB2 -0.15 0.02 0.09 -0.04 3.15 3.07 1pkfA1 PHE 29 HB3 -0.11 -0.00 0.02 -0.04 3.06 2.92 1pkfA1 PHE 29 HD2 -0.19 -0.05 -0.01 -0.04 7.28 6.99 1pkfA1 PHE 29 HE2 -0.22 0.09 0.01 -0.04 7.38 7.22 1pkfA1 PHE 29 HZ -0.20 -0.10 0.02 -0.04 7.32 6.99 1pkfA1 PRO 30 HA 0.03 0.04 0.47 -0.51 4.44 4.47 1pkfA1 PRO 30 HB2 -0.01 0.02 0.06 -0.04 2.28 2.30 1pkfA1 PRO 30 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 1pkfA1 PRO 30 HG2 -0.02 0.09 0.04 -0.04 2.03 2.11 1pkfA1 PRO 30 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1pkfA1 PRO 30 HD2 -0.07 0.27 -0.17 -0.04 3.68 3.67 1pkfA1 PRO 30 HD3 0.06 0.10 0.08 -0.04 3.65 3.84 1pkfA1 ALA 31 H -0.04 0.22 -0.19 -0.55 8.40 7.85 1pkfA1 ALA 31 HA 0.02 -0.00 0.43 -0.75 4.34 4.04 1pkfA1 ALA 31 HB3 0.06 0.05 0.08 -0.04 1.41 1.56 1pkfA1 ILE 32 H -0.02 0.52 -0.09 -0.55 8.25 8.11 1pkfA1 ILE 32 HA 0.01 0.04 0.53 -0.75 4.18 4.00 1pkfA1 ILE 32 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 1pkfA1 ILE 32 HG12 -0.06 0.14 -0.03 -0.04 1.49 1.50 1pkfA1 ILE 32 HG13 0.05 -0.01 -0.21 -0.04 1.21 1.01 1pkfA1 ILE 32 HG23 0.09 0.03 -0.05 -0.04 0.93 0.96 1pkfA1 ILE 32 HD13 -0.17 -0.00 -0.27 -0.04 0.88 0.40 1pkfA1 GLU 33 H 0.04 0.62 -0.11 -0.55 8.60 8.61 1pkfA1 GLU 33 HA 0.05 0.04 0.60 -0.75 4.29 4.22 1pkfA1 GLU 33 HB2 0.06 0.08 0.12 -0.04 2.09 2.31 1pkfA1 GLU 33 HB3 0.04 0.08 0.19 -0.04 1.99 2.27 1pkfA1 GLU 33 HG2 0.04 -0.07 -0.11 -0.04 2.34 2.16 1pkfA1 GLU 33 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 1pkfA1 ARG 34 H 0.03 0.54 -0.07 -0.55 8.46 8.41 1pkfA1 ARG 34 HA 0.06 -0.02 0.36 -0.75 4.34 3.98 1pkfA1 ARG 34 HB2 0.04 0.12 0.19 -0.04 1.90 2.21 1pkfA1 ARG 34 HB3 0.06 0.16 0.11 -0.04 1.80 2.08 1pkfA1 ARG 34 HG2 0.20 -0.06 -0.02 -0.04 1.67 1.75 1pkfA1 ARG 34 HG3 0.14 -0.03 0.06 -0.04 1.67 1.80 1pkfA1 ARG 34 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1pkfA1 ARG 34 HD3 0.04 -0.01 0.02 -0.04 3.22 3.22 1pkfA1 LEU 35 H 0.00 0.31 -0.32 -0.55 8.37 7.81 1pkfA1 LEU 35 HA -0.08 -0.01 0.33 -0.75 4.35 3.83 1pkfA1 LEU 35 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 1pkfA1 LEU 35 HB3 -0.11 -0.01 -0.15 -0.04 1.64 1.33 1pkfA1 LEU 35 HG -0.09 0.06 -0.09 -0.04 1.64 1.49 1pkfA1 LEU 35 HD13 -0.19 -0.01 -0.20 -0.04 0.93 0.49 1pkfA1 LEU 35 HD23 -0.63 -0.03 -0.41 -0.04 0.89 -0.23 1pkfA1 ARG 36 H 0.01 0.60 -0.13 -0.55 8.46 8.39 1pkfA1 ARG 36 HA 0.04 0.06 0.30 -0.75 4.34 3.98 1pkfA1 ARG 36 HB2 0.04 0.05 0.14 -0.04 1.90 2.08 1pkfA1 ARG 36 HB3 0.04 -0.02 0.20 -0.04 1.80 1.98 1pkfA1 ARG 36 HG2 0.05 -0.07 -0.23 -0.04 1.67 1.38 1pkfA1 ARG 36 HG3 0.05 -0.03 -0.15 -0.04 1.67 1.50 1pkfA1 ARG 36 HD2 0.09 -0.26 -0.00 -0.04 3.22 3.00 1pkfA1 ARG 36 HD3 0.07 0.16 -0.11 -0.04 3.22 3.30 1pkfA1 GLU 37 H 0.03 0.81 -0.01 -0.55 8.60 8.88 1pkfA1 GLU 37 HA 0.02 -0.05 0.46 -0.75 4.29 3.96 1pkfA1 GLU 37 HB2 0.03 0.12 0.07 -0.04 2.09 2.28 1pkfA1 GLU 37 HB3 0.02 -0.08 0.01 -0.04 1.99 1.91 1pkfA1 GLU 37 HG2 0.03 -0.08 0.04 -0.04 2.34 2.29 1pkfA1 GLU 37 HG3 0.04 0.06 0.06 -0.04 2.34 2.46 1pkfA1 ALA 38 H -0.02 0.40 -0.34 -0.55 8.40 7.90 1pkfA1 ALA 38 HA -0.06 -0.00 0.55 -0.75 4.34 4.08 1pkfA1 ALA 38 HB3 -0.19 -0.02 0.12 -0.04 1.41 1.28 1pkfA1 THR 39 H -0.01 0.56 -0.08 -0.55 8.28 8.20 1pkfA1 THR 39 HA 0.01 0.06 0.63 -0.75 4.39 4.33 1pkfA1 THR 39 HB -0.03 0.18 -0.22 -0.04 4.32 4.21 1pkfA1 THR 39 HG23 0.07 -0.03 -0.16 -0.04 1.22 1.05 1pkfA1 PRO 40 HA 0.05 0.06 0.80 -0.51 4.44 4.84 1pkfA1 PRO 40 HB2 0.04 -0.07 0.08 -0.04 2.28 2.29 1pkfA1 PRO 40 HB3 0.04 -0.02 0.14 -0.04 2.02 2.13 1pkfA1 PRO 40 HG2 0.03 0.17 0.13 -0.04 2.03 2.32 1pkfA1 PRO 40 HG3 0.01 -0.02 0.11 -0.04 2.03 2.10 1pkfA1 PRO 40 HD2 0.04 0.18 0.32 -0.04 3.68 4.18 1pkfA1 PRO 40 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 1pkfA1 ILE 41 H 0.12 0.26 -0.02 -0.55 8.25 8.06 1pkfA1 ILE 41 HA 0.07 0.37 0.71 -0.75 4.18 4.58 1pkfA1 ILE 41 HB 0.04 -0.03 -0.34 -0.04 1.89 1.52 1pkfA1 ILE 41 HG12 0.26 -0.02 -0.05 -0.04 1.49 1.64 1pkfA1 ILE 41 HG13 0.02 0.05 -0.10 -0.04 1.21 1.14 1pkfA1 ILE 41 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 1pkfA1 ILE 41 HD13 -0.25 -0.03 -0.13 -0.04 0.88 0.43 1pkfA1 PHE 42 H -0.02 0.43 0.32 -0.55 8.34 8.51 1pkfA1 PHE 42 HA 0.34 0.12 0.60 -0.75 4.62 4.93 1pkfA1 PHE 42 HB2 0.12 0.07 0.14 -0.04 3.15 3.44 1pkfA1 PHE 42 HB3 0.07 0.09 -0.19 -0.04 3.06 2.99 1pkfA1 PHE 42 HD2 0.03 0.10 -0.38 -0.04 7.28 6.98 1pkfA1 PHE 42 HE2 -0.18 -0.04 -0.21 -0.04 7.38 6.91 1pkfA1 PHE 42 HZ -1.44 -0.03 -0.17 -0.04 7.32 5.64 1pkfA1 TYR 43 H 0.40 0.24 0.16 -0.55 8.29 8.54 1pkfA1 TYR 43 HA -0.35 0.18 0.88 -0.75 4.56 4.52 1pkfA1 TYR 43 HB2 -0.95 -0.01 -0.01 -0.04 3.06 2.05 1pkfA1 TYR 43 HB3 -0.20 -0.01 0.08 -0.04 2.98 2.82 1pkfA1 TYR 43 HD2 -1.38 -0.05 -0.27 -0.04 7.15 5.41 1pkfA1 TYR 43 HE2 -0.37 0.02 -0.13 -0.04 6.85 6.32 1pkfA1 TRP 44 H -0.34 0.82 0.23 -0.55 7.97 8.14 1pkfA1 TRP 44 HA 0.22 0.14 0.77 -0.75 4.62 4.99 1pkfA1 TRP 44 HB2 0.01 0.06 -0.01 -0.04 3.23 3.25 1pkfA1 TRP 44 HB3 -0.17 0.07 0.15 -0.04 3.23 3.24 1pkfA1 TRP 44 HD1 0.16 0.02 0.08 -0.04 7.22 7.44 1pkfA1 TRP 44 HE1 -0.10 0.06 0.02 -0.04 10.20 10.14 1pkfA1 TRP 44 HE3 -0.17 0.07 -0.11 -0.04 7.59 7.34 1pkfA1 TRP 44 HZ2 -0.07 -0.02 -0.09 -0.04 7.44 7.21 1pkfA1 TRP 44 HZ3 -0.79 0.05 -0.08 -0.04 7.13 6.27 1pkfA1 TRP 44 HH2 -0.07 0.04 -0.08 -0.04 7.19 7.04 1pkfA1 ASP 45 H 0.30 0.27 0.13 -0.55 8.40 8.56 1pkfA1 ASP 45 HA 0.17 0.07 0.26 -0.75 4.63 4.38 1pkfA1 ASP 45 HB2 0.13 -0.02 0.19 -0.04 2.71 2.97 1pkfA1 ASP 45 HB3 0.05 0.03 0.02 -0.04 2.70 2.77 1pkfA1 GLU 46 H -0.16 0.10 -0.02 -0.55 8.60 7.98 1pkfA1 GLU 46 HA -0.23 0.11 0.37 -0.75 4.29 3.78 1pkfA1 GLU 46 HB2 -0.08 -0.03 0.10 -0.04 2.09 2.05 1pkfA1 GLU 46 HB3 -0.32 0.01 0.03 -0.04 1.99 1.66 1pkfA1 GLU 46 HG2 -0.28 0.04 -0.00 -0.04 2.34 2.07 1pkfA1 GLU 46 HG3 -0.14 0.00 0.06 -0.04 2.34 2.22 1pkfA1 GLY 47 H -1.75 0.05 -0.47 -0.55 8.43 5.72 1pkfA1 GLY 47 HA2 -0.91 0.11 0.44 -0.51 4.01 3.14 1pkfA1 GLY 47 HA3 -1.64 -0.04 0.21 -0.51 4.01 2.02 1pkfA1 ARG 48 H -0.39 0.29 -0.32 -0.55 8.46 7.48 1pkfA1 ARG 48 HA -0.08 -0.04 0.30 -0.75 4.34 3.77 1pkfA1 ARG 48 HB2 0.13 0.17 -0.03 -0.04 1.90 2.12 1pkfA1 ARG 48 HB3 0.14 -0.11 0.19 -0.04 1.80 1.97 1pkfA1 ARG 48 HG2 0.02 -0.10 0.01 -0.04 1.67 1.56 1pkfA1 ARG 48 HG3 -0.09 0.20 -0.09 -0.04 1.67 1.65 1pkfA1 ARG 48 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.03 1pkfA1 ARG 48 HD3 -0.01 0.10 -0.19 -0.04 3.22 3.09 1pkfA1 SER 49 H -0.67 0.31 -0.04 -0.55 8.46 7.51 1pkfA1 SER 49 HA -0.19 0.06 0.67 -0.75 4.49 4.27 1pkfA1 SER 49 HB2 -0.03 -0.06 -0.11 -0.04 3.95 3.70 1pkfA1 SER 49 HB3 0.02 0.23 -0.64 -0.04 3.93 3.50 1pkfA1 TRP 50 H 0.12 0.52 0.31 -0.55 7.97 8.37 1pkfA1 TRP 50 HA -0.12 0.18 0.79 -0.75 4.62 4.71 1pkfA1 TRP 50 HB2 -0.04 0.04 0.17 -0.04 3.23 3.35 1pkfA1 TRP 50 HB3 -0.06 0.01 -0.01 -0.04 3.23 3.13 1pkfA1 TRP 50 HD1 0.13 0.11 -0.02 -0.04 7.22 7.39 1pkfA1 TRP 50 HE1 0.16 -0.06 -0.01 -0.04 10.20 10.26 1pkfA1 TRP 50 HE3 0.08 0.12 -0.32 -0.04 7.59 7.43 1pkfA1 TRP 50 HZ2 0.06 0.07 -0.09 -0.04 7.44 7.44 1pkfA1 TRP 50 HZ3 0.15 0.04 -0.21 -0.04 7.13 7.07 1pkfA1 TRP 50 HH2 0.08 0.00 -0.06 -0.04 7.19 7.17 1pkfA1 VAL 51 H -0.22 0.66 0.37 -0.55 8.24 8.51 1pkfA1 VAL 51 HA -0.16 0.23 0.91 -0.75 4.13 4.36 1pkfA1 VAL 51 HB -1.85 -0.03 0.04 -0.04 2.12 0.24 1pkfA1 VAL 51 HG13 -0.54 -0.01 -0.27 -0.04 0.97 0.12 1pkfA1 VAL 51 HG23 -0.36 0.00 -0.22 -0.04 0.95 0.33 1pkfA1 LEU 52 H -0.15 0.67 0.30 -0.55 8.37 8.64 1pkfA1 LEU 52 HA -0.06 0.35 1.02 -0.75 4.35 4.91 1pkfA1 LEU 52 HB2 -0.16 -0.03 0.13 -0.04 1.64 1.53 1pkfA1 LEU 52 HB3 -0.08 -0.10 -0.01 -0.04 1.64 1.41 1pkfA1 LEU 52 HG -0.16 -0.03 -0.20 -0.04 1.64 1.21 1pkfA1 LEU 52 HD13 -0.39 -0.00 -0.17 -0.04 0.93 0.32 1pkfA1 LEU 52 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 1pkfA1 THR 53 H 0.01 0.44 0.19 -0.55 8.28 8.37 1pkfA1 THR 53 HA -0.03 0.14 0.58 -0.75 4.39 4.33 1pkfA1 THR 53 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 1pkfA1 THR 53 HG23 0.10 0.02 -0.33 -0.04 1.22 0.98 1pkfA1 ARG 54 H 0.02 0.06 0.06 -0.55 8.46 8.06 1pkfA1 ARG 54 HA 0.09 0.30 0.87 -0.75 4.34 4.84 1pkfA1 ARG 54 HB2 0.07 -0.05 0.13 -0.04 1.90 2.01 1pkfA1 ARG 54 HB3 0.11 -0.09 0.07 -0.04 1.80 1.85 1pkfA1 ARG 54 HG2 0.07 0.04 -0.05 -0.04 1.67 1.69 1pkfA1 ARG 54 HG3 0.06 0.04 -0.28 -0.04 1.67 1.44 1pkfA1 ARG 54 HD2 0.05 -0.10 0.04 -0.04 3.22 3.17 1pkfA1 ARG 54 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.16 1pkfA1 TYR 55 H 0.20 0.24 0.20 -0.55 8.29 8.39 1pkfA1 TYR 55 HA 0.02 0.08 0.40 -0.75 4.56 4.32 1pkfA1 TYR 55 HB2 0.03 0.25 0.24 -0.04 3.06 3.55 1pkfA1 TYR 55 HB3 -0.13 -0.08 0.14 -0.04 2.98 2.87 1pkfA1 TYR 55 HD2 -0.25 0.06 -0.21 -0.04 7.15 6.71 1pkfA1 TYR 55 HE2 -0.02 0.07 -0.08 -0.04 6.85 6.78 1pkfA1 HIS 56 H 0.25 0.12 -0.12 -0.55 8.41 8.11 1pkfA1 HIS 56 HA 0.18 0.11 0.12 -0.75 4.63 4.28 1pkfA1 HIS 56 HB2 0.09 -0.02 0.06 -0.04 3.26 3.34 1pkfA1 HIS 56 HB3 0.07 0.04 -0.04 -0.04 3.20 3.23 1pkfA1 HIS 56 HD2 0.12 0.00 -0.01 -0.04 6.97 7.03 1pkfA1 HIS 56 HE1 -0.05 0.12 -0.03 -0.04 7.75 7.75 1pkfA1 ASP 57 H 0.12 0.06 -0.30 -0.55 8.40 7.73 1pkfA1 ASP 57 HA 0.15 0.08 0.52 -0.75 4.63 4.62 1pkfA1 ASP 57 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 1pkfA1 ASP 57 HB3 0.15 0.05 0.00 -0.04 2.70 2.86 1pkfA1 VAL 58 H -0.04 0.56 -0.12 -0.55 8.24 8.09 1pkfA1 VAL 58 HA -0.20 0.02 0.39 -0.75 4.13 3.58 1pkfA1 VAL 58 HB -0.14 0.11 0.07 -0.04 2.12 2.12 1pkfA1 VAL 58 HG13 -0.06 -0.00 -0.25 -0.04 0.97 0.61 1pkfA1 VAL 58 HG23 -0.10 -0.03 -0.17 -0.04 0.95 0.62 1pkfA1 SER 59 H -0.21 0.80 -0.03 -0.55 8.46 8.47 1pkfA1 SER 59 HA 0.07 0.03 0.32 -0.75 4.49 4.16 1pkfA1 SER 59 HB2 -0.52 0.04 0.03 -0.04 3.95 3.46 1pkfA1 SER 59 HB3 -0.04 0.03 0.04 -0.04 3.93 3.92 1pkfA1 ALA 60 H 0.04 0.42 -0.34 -0.55 8.40 7.97 1pkfA1 ALA 60 HA 0.09 0.01 0.26 -0.75 4.34 3.94 1pkfA1 ALA 60 HB3 0.13 0.02 0.09 -0.04 1.41 1.60 1pkfA1 VAL 61 H -0.10 0.43 -0.22 -0.55 8.24 7.80 1pkfA1 VAL 61 HA -0.20 -0.02 0.32 -0.75 4.13 3.48 1pkfA1 VAL 61 HB -0.45 0.12 0.07 -0.04 2.12 1.82 1pkfA1 VAL 61 HG13 -0.97 -0.00 -0.19 -0.04 0.97 -0.24 1pkfA1 VAL 61 HG23 -0.77 -0.00 -0.03 -0.04 0.95 0.11 1pkfA1 PHE 62 H -0.02 0.35 -0.31 -0.55 8.34 7.80 1pkfA1 PHE 62 HA -0.09 0.03 0.42 -0.75 4.62 4.22 1pkfA1 PHE 62 HB2 -0.07 0.29 0.10 -0.04 3.15 3.44 1pkfA1 PHE 62 HB3 -0.02 -0.00 -0.13 -0.04 3.06 2.87 1pkfA1 PHE 62 HD2 -0.08 0.08 -0.01 -0.04 7.28 7.22 1pkfA1 PHE 62 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.17 1pkfA1 PHE 62 HZ -0.06 -0.00 -0.04 -0.04 7.32 7.18 1pkfA1 ARG 63 H 0.12 0.29 -0.28 -0.55 8.46 8.04 1pkfA1 ARG 63 HA 0.11 0.12 0.69 -0.75 4.34 4.51 1pkfA1 ARG 63 HB2 0.08 0.03 0.03 -0.04 1.90 2.01 1pkfA1 ARG 63 HB3 0.07 -0.08 0.10 -0.04 1.80 1.85 1pkfA1 ARG 63 HG2 0.10 0.12 -0.06 -0.04 1.67 1.79 1pkfA1 ARG 63 HG3 0.07 -0.04 -0.04 -0.04 1.67 1.62 1pkfA1 ARG 63 HD2 0.08 0.06 -0.26 -0.04 3.22 3.05 1pkfA1 ARG 63 HD3 0.03 -0.05 -0.17 -0.04 3.22 2.99 1pkfA1 ASP 64 H 0.08 0.28 -0.20 -0.55 8.40 8.02 1pkfA1 ASP 64 HA 0.11 -0.06 0.46 -0.75 4.63 4.40 1pkfA1 ASP 64 HB2 0.16 0.12 -0.00 -0.04 2.71 2.94 1pkfA1 ASP 64 HB3 0.23 0.08 0.18 -0.04 2.70 3.14 1pkfA1 GLU 65 H 0.08 0.10 0.23 -0.55 8.60 8.47 1pkfA1 GLU 65 HA 0.08 0.27 0.29 -0.75 4.29 4.17 1pkfA1 GLU 65 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1pkfA1 GLU 65 HB3 0.04 -0.03 0.11 -0.04 1.99 2.07 1pkfA1 GLU 65 HG2 0.06 -0.06 0.06 -0.04 2.34 2.35 1pkfA1 GLU 65 HG3 0.07 0.10 -0.00 -0.04 2.34 2.47 1pkfA1 ARG 66 H 0.04 0.03 -0.24 -0.55 8.46 7.73 1pkfA1 ARG 66 HA -0.09 0.08 0.63 -0.75 4.34 4.21 1pkfA1 ARG 66 HB2 -0.19 0.02 -0.05 -0.04 1.90 1.64 1pkfA1 ARG 66 HB3 -0.35 -0.00 0.06 -0.04 1.80 1.47 1pkfA1 ARG 66 HG2 -0.07 0.02 0.03 -0.04 1.67 1.61 1pkfA1 ARG 66 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.56 1pkfA1 ARG 66 HD2 -0.08 0.04 -0.01 -0.04 3.22 3.13 1pkfA1 ARG 66 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.15 1pkfA1 PHE 67 H 0.12 0.42 -0.40 -0.55 8.34 7.94 1pkfA1 PHE 67 HA -0.05 0.10 0.80 -0.75 4.62 4.71 1pkfA1 PHE 67 HB2 -0.11 0.30 0.13 -0.04 3.15 3.43 1pkfA1 PHE 67 HB3 -0.17 -0.02 -0.12 -0.04 3.06 2.71 1pkfA1 PHE 67 HD2 -0.14 0.01 -0.22 -0.04 7.28 6.89 1pkfA1 PHE 67 HE2 -0.23 -0.02 -0.14 -0.04 7.38 6.94 1pkfA1 PHE 67 HZ -0.56 -0.03 -0.15 -0.04 7.32 6.54 1pkfA1 ALA 68 H 0.11 0.68 0.26 -0.55 8.40 8.90 1pkfA1 ALA 68 HA 0.05 0.18 0.84 -0.75 4.34 4.66 1pkfA1 ALA 68 HB3 0.07 -0.02 0.08 -0.04 1.41 1.50 1pkfA1 VAL 69 H -0.00 0.09 0.23 -0.55 8.24 8.01 1pkfA1 VAL 69 HA -0.18 0.19 0.77 -0.75 4.13 4.16 1pkfA1 VAL 69 HB -0.17 0.04 0.18 -0.04 2.12 2.12 1pkfA1 VAL 69 HG13 -0.52 0.01 0.01 -0.04 0.97 0.44 1pkfA1 VAL 69 HG23 -0.59 0.01 0.03 -0.04 0.95 0.36 1pkfA1 SER 70 H 0.03 -0.06 0.12 -0.55 8.46 8.00 1pkfA1 SER 70 HA 0.04 0.32 0.33 -0.75 4.49 4.42 1pkfA1 SER 70 HB2 0.04 0.28 0.12 -0.04 3.95 4.34 1pkfA1 SER 70 HB3 0.01 -0.11 0.16 -0.04 3.93 3.95 1pkfA1 ARG 71 H -0.01 0.21 0.14 -0.55 8.46 8.24 1pkfA1 ARG 71 HA -0.89 0.12 0.39 -0.75 4.34 3.21 1pkfA1 ARG 71 HB2 0.09 0.01 0.07 -0.04 1.90 2.03 1pkfA1 ARG 71 HB3 -0.07 -0.01 0.03 -0.04 1.80 1.72 1pkfA1 ARG 71 HG2 -0.50 0.04 -0.01 -0.04 1.67 1.16 1pkfA1 ARG 71 HG3 -0.31 0.01 -0.00 -0.04 1.67 1.33 1pkfA1 ARG 71 HD2 0.00 0.25 0.04 -0.04 3.22 3.47 1pkfA1 ARG 71 HD3 0.12 -0.06 0.01 -0.04 3.22 3.24 1pkfA1 GLU 72 H -0.05 0.07 -0.44 -0.55 8.60 7.64 1pkfA1 GLU 72 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1pkfA1 GLU 72 HB2 -0.02 0.04 0.04 -0.04 2.09 2.11 1pkfA1 GLU 72 HB3 -0.02 0.00 0.01 -0.04 1.99 1.95 1pkfA1 GLU 72 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1pkfA1 GLU 72 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.24 1pkfA1 GLU 73 H -0.14 0.42 -0.38 -0.55 8.60 7.96 1pkfA1 GLU 73 HA -0.02 0.07 0.54 -0.75 4.29 4.13 1pkfA1 GLU 73 HB2 -0.02 0.14 -0.10 -0.04 2.09 2.07 1pkfA1 GLU 73 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 1pkfA1 GLU 73 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1pkfA1 GLU 73 HG3 0.04 -0.05 0.01 -0.04 2.34 2.29 1pkfA1 TRP 74 H -0.20 0.32 -0.51 -0.55 7.97 7.03 1pkfA1 TRP 74 HA -0.14 0.18 0.40 -0.75 4.62 4.32 1pkfA1 TRP 74 HB2 -1.19 0.05 0.06 -0.04 3.23 2.10 1pkfA1 TRP 74 HB3 -0.33 -0.01 0.03 -0.04 3.23 2.88 1pkfA1 TRP 74 HD1 0.18 0.41 0.23 -0.04 7.22 8.00 1pkfA1 TRP 74 HE1 0.10 0.05 0.16 -0.04 10.20 10.46 1pkfA1 TRP 74 HE3 -0.20 0.00 -0.14 -0.04 7.59 7.21 1pkfA1 TRP 74 HZ2 -0.00 0.09 0.06 -0.04 7.44 7.54 1pkfA1 TRP 74 HZ3 -0.08 0.13 0.03 -0.04 7.13 7.17 1pkfA1 TRP 74 HH2 -0.03 0.13 0.11 -0.04 7.19 7.37 1pkfA1 GLU 75 H 0.16 0.72 0.34 -0.55 8.60 9.27 1pkfA1 GLU 75 HA -0.10 0.08 0.50 -0.75 4.29 4.02 1pkfA1 GLU 75 HB2 -0.11 -0.06 0.10 -0.04 2.09 1.98 1pkfA1 GLU 75 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 1pkfA1 GLU 75 HG2 -0.03 0.17 0.14 -0.04 2.34 2.59 1pkfA1 GLU 75 HG3 -0.38 -0.03 -0.13 -0.04 2.34 1.75 1pkfA1 SER 76 H -1.33 0.12 -0.43 -0.55 8.46 6.28 1pkfA1 SER 76 HA -0.50 0.13 0.82 -0.75 4.49 4.19 1pkfA1 SER 76 HB2 -3.35 0.08 0.06 -0.04 3.95 0.70 1pkfA1 SER 76 HB3 -1.12 -0.01 0.19 -0.04 3.93 2.95 1pkfA1 SER 77 H -0.21 0.57 -0.35 -0.55 8.46 7.94 1pkfA1 SER 77 HA 0.13 0.10 0.39 -0.75 4.49 4.36 1pkfA1 SER 77 HB2 -0.01 0.28 0.13 -0.04 3.95 4.30 1pkfA1 SER 77 HB3 -0.04 -0.07 0.06 -0.04 3.93 3.83 1pkfA1 ALA 78 H -0.09 0.15 -0.26 -0.55 8.40 7.65 1pkfA1 ALA 78 HA -0.02 0.06 0.27 -0.75 4.34 3.89 1pkfA1 ALA 78 HB3 -0.06 0.00 0.04 -0.04 1.41 1.35 1pkfA1 GLU 79 H -0.10 0.09 -0.13 -0.55 8.60 7.92 1pkfA1 GLU 79 HA -0.03 -0.01 0.46 -0.75 4.29 3.96 1pkfA1 GLU 79 HB2 -0.09 -0.07 0.11 -0.04 2.09 1.99 1pkfA1 GLU 79 HB3 -0.16 0.16 0.15 -0.04 1.99 2.11 1pkfA1 GLU 79 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 1pkfA1 GLU 79 HG3 -0.07 -0.04 0.03 -0.04 2.34 2.21 1pkfA1 TYR 80 H 0.12 0.45 -0.20 -0.55 8.29 8.11 1pkfA1 TYR 80 HA 0.10 0.06 0.35 -0.75 4.56 4.33 1pkfA1 TYR 80 HB2 0.41 0.06 0.01 -0.04 3.06 3.51 1pkfA1 TYR 80 HB3 0.17 0.01 0.06 -0.04 2.98 3.18 1pkfA1 TYR 80 HD2 0.14 -0.03 -0.18 -0.04 7.15 7.03 1pkfA1 TYR 80 HE2 0.07 0.02 -0.13 -0.04 6.85 6.77 1pkfA1 SER 81 H 0.07 0.61 -0.05 -0.55 8.46 8.53 1pkfA1 SER 81 HA -0.15 0.06 0.39 -0.75 4.49 4.03 1pkfA1 SER 81 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1pkfA1 SER 81 HB3 -0.03 -0.10 0.01 -0.04 3.93 3.77 1pkfA1 SER 82 H -0.03 0.38 -0.31 -0.55 8.46 7.95 1pkfA1 SER 82 HA -0.03 -0.01 0.47 -0.75 4.49 4.17 1pkfA1 SER 82 HB2 -0.02 -0.13 0.05 -0.04 3.95 3.81 1pkfA1 SER 82 HB3 -0.02 0.05 0.07 -0.04 3.93 3.98 1pkfA1 ALA 83 H -0.06 0.39 -0.27 -0.55 8.40 7.92 1pkfA1 ALA 83 HA -0.03 -0.12 0.47 -0.75 4.34 3.91 1pkfA1 ALA 83 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 1pkfA1 ILE 84 H -0.02 0.00 0.15 -0.55 8.25 7.83 1pkfA1 ILE 84 HA -0.01 -0.09 0.39 -0.75 4.18 3.72 1pkfA1 ILE 84 HB -0.05 0.19 0.10 -0.04 1.89 2.10 1pkfA1 ILE 84 HG12 -0.02 0.00 -0.23 -0.04 1.49 1.20 1pkfA1 ILE 84 HG13 -0.00 0.23 0.01 -0.04 1.21 1.40 1pkfA1 ILE 84 HG23 0.01 -0.07 -0.01 -0.04 0.93 0.81 1pkfA1 ILE 84 HD13 0.00 -0.04 0.07 -0.04 0.88 0.87 1pkfA1 PRO 85 HA -0.02 0.24 0.34 -0.51 4.44 4.49 1pkfA1 PRO 85 HB2 0.00 -0.04 -0.05 -0.04 2.28 2.15 1pkfA1 PRO 85 HB3 -0.01 0.11 0.09 -0.04 2.02 2.17 1pkfA1 PRO 85 HG2 0.00 -0.06 0.05 -0.04 2.03 1.98 1pkfA1 PRO 85 HG3 -0.01 0.08 0.07 -0.04 2.03 2.14 1pkfA1 PRO 85 HD2 -0.01 -0.06 0.19 -0.04 3.68 3.76 1pkfA1 PRO 85 HD3 -0.02 0.45 0.06 -0.04 3.65 4.09 1pkfA1 GLU 86 H 0.01 0.08 -0.33 -0.55 8.60 7.82 1pkfA1 GLU 86 HA 0.04 0.06 0.45 -0.75 4.29 4.08 1pkfA1 GLU 86 HB2 0.04 0.00 -0.04 -0.04 2.09 2.05 1pkfA1 GLU 86 HB3 0.07 0.02 -0.06 -0.04 1.99 1.97 1pkfA1 GLU 86 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1pkfA1 GLU 86 HG3 0.04 0.02 0.03 -0.04 2.34 2.38 1pkfA1 LEU 87 H 0.01 0.68 -0.39 -0.55 8.37 8.12 1pkfA1 LEU 87 HA 0.06 0.07 0.78 -0.75 4.35 4.51 1pkfA1 LEU 87 HB2 -0.01 0.31 0.06 -0.04 1.64 1.96 1pkfA1 LEU 87 HB3 0.02 -0.04 0.10 -0.04 1.64 1.67 1pkfA1 LEU 87 HG 0.05 -0.11 -0.23 -0.04 1.64 1.31 1pkfA1 LEU 87 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1pkfA1 LEU 87 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 1pkfA1 SER 88 H 0.02 0.49 -0.26 -0.55 8.46 8.17 1pkfA1 SER 88 HA -0.03 0.18 0.31 -0.75 4.49 4.20 1pkfA1 SER 88 HB2 -0.00 0.17 0.19 -0.04 3.95 4.27 1pkfA1 SER 88 HB3 0.03 -0.11 0.07 -0.04 3.93 3.88 1pkfA1 ASP 89 H 0.08 0.19 -0.13 -0.55 8.40 8.00 1pkfA1 ASP 89 HA 0.27 0.05 0.46 -0.75 4.63 4.66 1pkfA1 ASP 89 HB2 0.11 0.05 0.06 -0.04 2.71 2.89 1pkfA1 ASP 89 HB3 0.16 0.01 -0.06 -0.04 2.70 2.77 1pkfA1 MET 90 H 0.10 0.16 -0.31 -0.55 8.47 7.87 1pkfA1 MET 90 HA 0.12 -0.01 0.30 -0.75 4.52 4.18 1pkfA1 MET 90 HB2 0.11 -0.04 0.07 -0.04 2.15 2.24 1pkfA1 MET 90 HB3 0.08 0.19 0.02 -0.04 2.03 2.28 1pkfA1 MET 90 HG2 0.07 -0.03 -0.02 -0.04 2.63 2.61 1pkfA1 MET 90 HG3 0.09 -0.02 0.09 -0.04 2.56 2.68 1pkfA1 MET 90 HE3 0.19 -0.01 -0.09 -0.04 2.10 2.15 1pkfA1 LYS 91 H 0.05 0.42 -0.37 -0.55 8.42 7.96 1pkfA1 LYS 91 HA 0.11 0.01 0.45 -0.75 4.32 4.14 1pkfA1 LYS 91 HB2 -0.01 0.12 0.09 -0.04 1.87 2.04 1pkfA1 LYS 91 HB3 0.08 -0.06 -0.03 -0.04 1.79 1.73 1pkfA1 LYS 91 HG2 0.10 -0.06 -0.04 -0.04 1.46 1.42 1pkfA1 LYS 91 HG3 -0.01 0.11 -0.02 -0.04 1.46 1.50 1pkfA1 LYS 91 HD2 -0.22 0.03 -0.11 -0.04 1.69 1.34 1pkfA1 LYS 91 HD3 -0.48 -0.06 -0.14 -0.04 1.68 0.96 1pkfA1 LYS 91 HE2 -0.62 -0.04 -0.04 -0.04 2.99 2.25 1pkfA1 LYS 91 HE3 -0.20 -0.13 -0.08 -0.04 2.99 2.54 1pkfA1 LYS 92 H -0.04 0.37 -0.12 -0.55 8.42 8.08 1pkfA1 LYS 92 HA -0.15 0.11 0.54 -0.75 4.32 4.07 1pkfA1 LYS 92 HB2 -0.22 0.03 0.05 -0.04 1.87 1.69 1pkfA1 LYS 92 HB3 -0.55 -0.02 0.15 -0.04 1.79 1.33 1pkfA1 LYS 92 HG2 -1.69 -0.06 -0.19 -0.04 1.46 -0.51 1pkfA1 LYS 92 HG3 -0.42 0.03 0.01 -0.04 1.46 1.03 1pkfA1 LYS 92 HD2 -0.17 0.03 -0.02 -0.04 1.69 1.48 1pkfA1 LYS 92 HD3 -0.25 -0.05 -0.04 -0.04 1.68 1.31 1pkfA1 LYS 92 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.86 1pkfA1 LYS 92 HE3 -0.12 -0.04 -0.04 -0.04 2.99 2.75 1pkfA1 TYR 93 H 0.03 0.66 0.04 -0.55 8.29 8.47 1pkfA1 TYR 93 HA 0.06 0.17 0.67 -0.75 4.56 4.70 1pkfA1 TYR 93 HB2 0.04 0.10 -0.15 -0.04 3.06 3.02 1pkfA1 TYR 93 HB3 0.04 -0.14 -0.10 -0.04 2.98 2.74 1pkfA1 TYR 93 HD2 0.04 0.05 0.00 -0.04 7.15 7.20 1pkfA1 TYR 93 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 1pkfA1 GLY 94 H 0.10 0.20 -0.35 -0.55 8.43 7.83 1pkfA1 GLY 94 HA2 0.09 0.09 0.53 -0.51 4.01 4.21 1pkfA1 GLY 94 HA3 0.07 0.20 0.36 -0.51 4.01 4.14 1pkfA1 LEU 95 H -0.01 0.15 0.10 -0.55 8.37 8.07 1pkfA1 LEU 95 HA 0.24 0.10 0.15 -0.75 4.35 4.09 1pkfA1 LEU 95 HB2 -0.07 -0.02 0.09 -0.04 1.64 1.59 1pkfA1 LEU 95 HB3 0.28 0.08 0.02 -0.04 1.64 1.98 1pkfA1 LEU 95 HG 0.04 -0.07 0.02 -0.04 1.64 1.59 1pkfA1 LEU 95 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1pkfA1 LEU 95 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1pkfA1 PHE 96 H 0.06 0.02 -0.27 -0.55 8.34 7.60 1pkfA1 PHE 96 HA 0.03 0.15 0.48 -0.75 4.62 4.52 1pkfA1 PHE 96 HB2 0.06 -0.02 0.04 -0.04 3.15 3.19 1pkfA1 PHE 96 HB3 0.01 0.07 -0.01 -0.04 3.06 3.09 1pkfA1 PHE 96 HD2 0.01 0.05 -0.13 -0.04 7.28 7.17 1pkfA1 PHE 96 HE2 0.04 0.03 -0.03 -0.04 7.38 7.38 1pkfA1 PHE 96 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 1pkfA1 GLY 97 H 0.17 0.13 -0.34 -0.55 8.43 7.84 1pkfA1 GLY 97 HA2 0.09 -0.15 0.37 -0.51 4.01 3.80 1pkfA1 GLY 97 HA3 0.07 0.33 0.27 -0.51 4.01 4.17 1pkfA1 LEU 98 H 0.14 0.28 -0.18 -0.55 8.37 8.07 1pkfA1 LEU 98 HA 0.08 0.07 0.45 -0.75 4.35 4.19 1pkfA1 LEU 98 HB2 0.21 0.03 -0.10 -0.04 1.64 1.74 1pkfA1 LEU 98 HB3 0.15 -0.10 -0.16 -0.04 1.64 1.50 1pkfA1 LEU 98 HG 0.14 0.18 -0.26 -0.04 1.64 1.67 1pkfA1 LEU 98 HD13 0.13 -0.01 -0.23 -0.04 0.93 0.78 1pkfA1 LEU 98 HD23 0.16 -0.02 0.02 -0.04 0.89 1.01 1pkfA1 PRO 99 HA 0.07 0.19 0.60 -0.51 4.44 4.79 1pkfA1 PRO 99 HB2 0.06 -0.18 0.04 -0.04 2.28 2.15 1pkfA1 PRO 99 HB3 0.05 0.08 0.17 -0.04 2.02 2.28 1pkfA1 PRO 99 HG2 0.05 -0.01 0.11 -0.04 2.03 2.15 1pkfA1 PRO 99 HG3 0.04 0.12 0.13 -0.04 2.03 2.28 1pkfA1 PRO 99 HD2 0.08 -0.03 0.23 -0.04 3.68 3.92 1pkfA1 PRO 99 HD3 0.05 0.25 0.27 -0.04 3.65 4.18 1pkfA1 PRO 100 HA 0.13 0.14 0.20 -0.51 4.44 4.40 1pkfA1 PRO 100 HB2 0.07 0.00 0.06 -0.04 2.28 2.37 1pkfA1 PRO 100 HB3 0.09 0.09 0.12 -0.04 2.02 2.27 1pkfA1 PRO 100 HG2 0.06 0.06 0.13 -0.04 2.03 2.24 1pkfA1 PRO 100 HG3 0.07 0.11 0.16 -0.04 2.03 2.33 1pkfA1 PRO 100 HD2 0.06 0.07 0.20 -0.04 3.68 3.96 1pkfA1 PRO 100 HD3 0.06 0.19 0.31 -0.04 3.65 4.16 1pkfA1 GLU 101 H 0.07 0.11 -0.20 -0.55 8.60 8.03 1pkfA1 GLU 101 HA 0.05 0.12 0.48 -0.75 4.29 4.19 1pkfA1 GLU 101 HB2 0.05 0.02 0.01 -0.04 2.09 2.12 1pkfA1 GLU 101 HB3 0.04 0.04 0.08 -0.04 1.99 2.11 1pkfA1 GLU 101 HG2 0.05 -0.09 0.05 -0.04 2.34 2.31 1pkfA1 GLU 101 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 1pkfA1 ASP 102 H 0.08 0.17 -0.09 -0.55 8.40 8.00 1pkfA1 ASP 102 HA 0.05 0.07 0.60 -0.75 4.63 4.60 1pkfA1 ASP 102 HB2 0.10 0.17 0.09 -0.04 2.71 3.03 1pkfA1 ASP 102 HB3 0.09 -0.02 0.02 -0.04 2.70 2.76 1pkfA1 HIS 103 H 0.17 0.47 -0.30 -0.55 8.41 8.21 1pkfA1 HIS 103 HA 0.03 0.03 0.35 -0.75 4.63 4.29 1pkfA1 HIS 103 HB2 0.08 0.13 -0.14 -0.04 3.26 3.30 1pkfA1 HIS 103 HB3 0.02 0.02 -0.01 -0.04 3.20 3.18 1pkfA1 HIS 103 HD2 0.05 -0.03 0.05 -0.04 6.97 7.00 1pkfA1 HIS 103 HE1 -0.42 0.25 -0.31 -0.04 7.75 7.22 1pkfA1 ALA 104 H 0.07 0.52 -0.13 -0.55 8.40 8.31 1pkfA1 ALA 104 HA -0.14 0.05 0.42 -0.75 4.34 3.92 1pkfA1 ALA 104 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1pkfA1 ARG 105 H -0.01 0.35 -0.28 -0.55 8.46 7.97 1pkfA1 ARG 105 HA -0.01 0.00 0.45 -0.75 4.34 4.03 1pkfA1 ARG 105 HB2 0.01 0.04 0.17 -0.04 1.90 2.08 1pkfA1 ARG 105 HB3 0.01 0.10 0.20 -0.04 1.80 2.07 1pkfA1 ARG 105 HG2 0.01 0.12 -0.14 -0.04 1.67 1.61 1pkfA1 ARG 105 HG3 0.00 -0.05 0.07 -0.04 1.67 1.65 1pkfA1 ARG 105 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 1pkfA1 ARG 105 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1pkfA1 VAL 106 H -0.03 0.56 -0.07 -0.55 8.24 8.15 1pkfA1 VAL 106 HA -0.01 0.04 0.40 -0.75 4.13 3.81 1pkfA1 VAL 106 HB -0.05 0.10 0.13 -0.04 2.12 2.26 1pkfA1 VAL 106 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 1pkfA1 VAL 106 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 1pkfA1 ARG 107 H -0.22 0.63 -0.13 -0.55 8.46 8.18 1pkfA1 ARG 107 HA -0.10 -0.06 0.44 -0.75 4.34 3.86 1pkfA1 ARG 107 HB2 -0.27 0.10 0.17 -0.04 1.90 1.86 1pkfA1 ARG 107 HB3 -0.14 -0.05 -0.00 -0.04 1.80 1.57 1pkfA1 ARG 107 HG2 -0.72 0.06 0.05 -0.04 1.67 1.03 1pkfA1 ARG 107 HG3 -0.38 0.15 0.04 -0.04 1.67 1.43 1pkfA1 ARG 107 HD2 -0.12 -0.11 0.00 -0.04 3.22 2.95 1pkfA1 ARG 107 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1pkfA1 LYS 108 H -0.07 0.67 -0.10 -0.55 8.42 8.37 1pkfA1 LYS 108 HA -0.02 -0.05 0.38 -0.75 4.32 3.87 1pkfA1 LYS 108 HB2 -0.02 -0.00 0.14 -0.04 1.87 1.94 1pkfA1 LYS 108 HB3 -0.02 0.13 0.21 -0.04 1.79 2.07 1pkfA1 LYS 108 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.32 1pkfA1 LYS 108 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.41 1pkfA1 LYS 108 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 1pkfA1 LYS 108 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 1pkfA1 LYS 108 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1pkfA1 LYS 108 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 1pkfA1 LEU 109 H -0.02 0.44 -0.31 -0.55 8.37 7.94 1pkfA1 LEU 109 HA 0.00 -0.02 0.36 -0.75 4.35 3.94 1pkfA1 LEU 109 HB2 -0.00 0.10 0.15 -0.04 1.64 1.85 1pkfA1 LEU 109 HB3 0.00 0.16 0.19 -0.04 1.64 1.96 1pkfA1 LEU 109 HG 0.01 -0.07 -0.16 -0.04 1.64 1.38 1pkfA1 LEU 109 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1pkfA1 LEU 109 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 1pkfA1 VAL 110 H 0.01 0.41 -0.00 -0.55 8.24 8.11 1pkfA1 VAL 110 HA 0.07 0.08 0.61 -0.75 4.13 4.15 1pkfA1 VAL 110 HB 0.06 0.02 0.04 -0.04 2.12 2.20 1pkfA1 VAL 110 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 1pkfA1 VAL 110 HG23 0.28 -0.03 -0.02 -0.04 0.95 1.14 1pkfA1 ASN 111 H 0.03 0.67 -0.02 -0.55 8.53 8.67 1pkfA1 ASN 111 HA 0.11 -0.04 0.31 -0.75 4.76 4.39 1pkfA1 ASN 111 HB2 0.01 0.18 0.10 -0.04 2.88 3.14 1pkfA1 ASN 111 HB3 0.03 -0.11 -0.05 -0.04 2.79 2.61 1pkfA1 ASN 111 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.92 1pkfA1 ASN 111 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.56 1pkfA1 PRO 112 HA 0.03 -0.03 0.50 -0.51 4.44 4.42 1pkfA1 PRO 112 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 1pkfA1 PRO 112 HB3 0.01 -0.05 0.08 -0.04 2.02 2.01 1pkfA1 PRO 112 HG2 0.01 0.11 0.06 -0.04 2.03 2.17 1pkfA1 PRO 112 HG3 0.01 -0.05 0.06 -0.04 2.03 2.01 1pkfA1 PRO 112 HD2 0.03 0.24 -0.46 -0.04 3.68 3.45 1pkfA1 PRO 112 HD3 0.02 0.19 0.04 -0.04 3.65 3.86 1pkfA1 SER 113 H 0.05 0.49 -0.31 -0.55 8.46 8.15 1pkfA1 SER 113 HA -0.09 0.02 0.49 -0.75 4.49 4.16 1pkfA1 SER 113 HB2 -0.10 0.14 0.07 -0.04 3.95 4.02 1pkfA1 SER 113 HB3 -0.23 -0.08 0.12 -0.04 3.93 3.69 1pkfA1 PHE 114 H 0.17 0.58 -0.34 -0.55 8.34 8.19 1pkfA1 PHE 114 HA -0.02 0.19 1.00 -0.75 4.62 5.03 1pkfA1 PHE 114 HB2 -0.01 0.09 0.10 -0.04 3.15 3.29 1pkfA1 PHE 114 HB3 -0.02 0.08 0.20 -0.04 3.06 3.28 1pkfA1 PHE 114 HD2 -0.01 0.06 -0.10 -0.04 7.28 7.19 1pkfA1 PHE 114 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 1pkfA1 PHE 114 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.16 1pkfA1 THR 115 H 0.04 0.27 -0.10 -0.55 8.28 7.94 1pkfA1 THR 115 HA 0.04 0.13 0.47 -0.75 4.39 4.28 1pkfA1 THR 115 HB 0.01 -0.10 0.17 -0.04 4.32 4.36 1pkfA1 THR 115 HG23 0.02 0.07 0.09 -0.04 1.22 1.36 1pkfA1 SER 116 H 0.01 0.18 0.17 -0.55 8.46 8.27 1pkfA1 SER 116 HA 0.00 0.09 0.37 -0.75 4.49 4.20 1pkfA1 SER 116 HB2 -0.00 0.02 0.17 -0.04 3.95 4.09 1pkfA1 SER 116 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.91 1pkfA1 ARG 117 H -0.00 0.06 -0.21 -0.55 8.46 7.75 1pkfA1 ARG 117 HA -0.01 0.10 0.42 -0.75 4.34 4.10 1pkfA1 ARG 117 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 1pkfA1 ARG 117 HB3 -0.01 0.00 0.04 -0.04 1.80 1.79 1pkfA1 ARG 117 HG2 -0.01 0.04 -0.14 -0.04 1.67 1.52 1pkfA1 ARG 117 HG3 -0.01 0.00 0.03 -0.04 1.67 1.65 1pkfA1 ARG 117 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1pkfA1 ARG 117 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.17 1pkfA1 ALA 118 H -0.02 0.06 -0.16 -0.55 8.40 7.73 1pkfA1 ALA 118 HA -0.04 0.05 0.52 -0.75 4.34 4.11 1pkfA1 ALA 118 HB3 -0.06 0.04 0.03 -0.04 1.41 1.38 1pkfA1 ILE 119 H -0.03 0.52 -0.30 -0.55 8.25 7.89 1pkfA1 ILE 119 HA -0.07 0.12 0.33 -0.75 4.18 3.80 1pkfA1 ILE 119 HB -0.03 -0.08 0.04 -0.04 1.89 1.78 1pkfA1 ILE 119 HG12 -0.00 0.06 -0.11 -0.04 1.49 1.40 1pkfA1 ILE 119 HG13 -0.01 0.05 -0.44 -0.04 1.21 0.77 1pkfA1 ILE 119 HG23 -0.04 0.06 -0.12 -0.04 0.93 0.78 1pkfA1 ILE 119 HD13 0.02 -0.05 -0.43 -0.04 0.88 0.38 1pkfA1 ASP 120 H -0.02 0.34 -0.49 -0.55 8.40 7.68 1pkfA1 ASP 120 HA -0.01 -0.01 0.43 -0.75 4.63 4.28 1pkfA1 ASP 120 HB2 -0.01 0.17 0.21 -0.04 2.71 3.03 1pkfA1 ASP 120 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1pkfA1 LEU 121 H -0.03 0.41 -0.33 -0.55 8.37 7.87 1pkfA1 LEU 121 HA -0.02 0.01 0.43 -0.75 4.35 4.02 1pkfA1 LEU 121 HB2 -0.04 0.14 0.09 -0.04 1.64 1.80 1pkfA1 LEU 121 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.62 1pkfA1 LEU 121 HG -0.03 0.02 0.08 -0.04 1.64 1.67 1pkfA1 LEU 121 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.87 1pkfA1 LEU 121 HD23 -0.03 0.06 0.12 -0.04 0.89 1.00 1pkfA1 LEU 122 H -0.02 0.64 -0.43 -0.55 8.37 8.01 1pkfA1 LEU 122 HA -0.02 0.05 0.33 -0.75 4.35 3.96 1pkfA1 LEU 122 HB2 -0.02 0.14 0.07 -0.04 1.64 1.79 1pkfA1 LEU 122 HB3 -0.02 -0.12 0.12 -0.04 1.64 1.58 1pkfA1 LEU 122 HG -0.05 0.13 0.10 -0.04 1.64 1.78 1pkfA1 LEU 122 HD13 -0.05 0.00 0.05 -0.04 0.93 0.89 1pkfA1 LEU 122 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.65 1pkfA1 ARG 123 H -0.01 0.52 -0.41 -0.55 8.46 8.01 1pkfA1 ARG 123 HA 0.00 0.01 0.23 -0.75 4.34 3.82 1pkfA1 ARG 123 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 1pkfA1 ARG 123 HB3 -0.00 0.05 0.12 -0.04 1.80 1.93 1pkfA1 ARG 123 HG2 0.01 -0.03 -0.18 -0.04 1.67 1.42 1pkfA1 ARG 123 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1pkfA1 ARG 123 HD2 0.00 0.05 0.02 -0.04 3.22 3.25 1pkfA1 ARG 123 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1pkfA1 ALA 124 H -0.00 0.25 -0.16 -0.55 8.40 7.94 1pkfA1 ALA 124 HA 0.01 0.08 0.40 -0.75 4.34 4.07 1pkfA1 ALA 124 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 1pkfA1 GLU 125 H -0.00 0.22 -0.11 -0.55 8.60 8.16 1pkfA1 GLU 125 HA 0.00 0.03 0.43 -0.75 4.29 4.00 1pkfA1 GLU 125 HB2 -0.00 0.01 0.11 -0.04 2.09 2.16 1pkfA1 GLU 125 HB3 -0.01 0.11 0.15 -0.04 1.99 2.20 1pkfA1 GLU 125 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.33 1pkfA1 GLU 125 HG3 0.00 -0.01 -0.21 -0.04 2.34 2.08 1pkfA1 ILE 126 H 0.00 0.57 -0.14 -0.55 8.25 8.13 1pkfA1 ILE 126 HA -0.00 -0.00 0.32 -0.75 4.18 3.74 1pkfA1 ILE 126 HB 0.00 0.11 0.05 -0.04 1.89 2.01 1pkfA1 ILE 126 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 1pkfA1 ILE 126 HG13 -0.00 0.14 0.04 -0.04 1.21 1.34 1pkfA1 ILE 126 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1pkfA1 ILE 126 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1pkfA1 GLN 127 H 0.01 0.47 -0.23 -0.55 8.47 8.17 1pkfA1 GLN 127 HA 0.03 0.02 0.30 -0.75 4.36 3.96 1pkfA1 GLN 127 HB2 0.02 0.06 0.13 -0.04 2.15 2.31 1pkfA1 GLN 127 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1pkfA1 GLN 127 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 1pkfA1 GLN 127 HG3 0.03 -0.03 -0.17 -0.04 2.39 2.17 1pkfA1 GLN 127 HE21 0.05 0.04 0.01 -0.04 6.97 7.03 1pkfA1 GLN 127 HE22 0.05 -0.05 0.02 -0.04 7.69 7.66 1pkfA1 ARG 128 H 0.02 0.60 -0.07 -0.55 8.46 8.46 1pkfA1 ARG 128 HA 0.03 -0.01 0.50 -0.75 4.34 4.10 1pkfA1 ARG 128 HB2 0.01 0.11 0.18 -0.04 1.90 2.16 1pkfA1 ARG 128 HB3 0.02 0.12 0.19 -0.04 1.80 2.08 1pkfA1 ARG 128 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.58 1pkfA1 ARG 128 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 1pkfA1 ARG 128 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 1pkfA1 ARG 128 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1pkfA1 THR 129 H 0.02 0.62 -0.13 -0.55 8.28 8.24 1pkfA1 THR 129 HA 0.03 -0.03 0.38 -0.75 4.39 4.01 1pkfA1 THR 129 HB 0.00 0.11 0.18 -0.04 4.32 4.57 1pkfA1 THR 129 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1pkfA1 VAL 130 H 0.03 0.63 -0.04 -0.55 8.24 8.31 1pkfA1 VAL 130 HA 0.13 -0.01 0.40 -0.75 4.13 3.89 1pkfA1 VAL 130 HB 0.06 0.12 0.17 -0.04 2.12 2.43 1pkfA1 VAL 130 HG13 0.19 0.01 -0.13 -0.04 0.97 1.00 1pkfA1 VAL 130 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.80 1pkfA1 ASP 131 H 0.07 0.55 -0.25 -0.55 8.40 8.23 1pkfA1 ASP 131 HA 0.08 0.02 0.38 -0.75 4.63 4.36 1pkfA1 ASP 131 HB2 0.04 0.11 0.24 -0.04 2.71 3.06 1pkfA1 ASP 131 HB3 0.04 -0.08 0.02 -0.04 2.70 2.64 1pkfA1 GLN 132 H 0.06 0.60 0.01 -0.55 8.47 8.60 1pkfA1 GLN 132 HA 0.05 0.00 0.48 -0.75 4.36 4.14 1pkfA1 GLN 132 HB2 0.04 -0.07 0.12 -0.04 2.15 2.20 1pkfA1 GLN 132 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 1pkfA1 GLN 132 HG2 0.06 0.20 0.09 -0.04 2.40 2.70 1pkfA1 GLN 132 HG3 0.05 -0.06 -0.11 -0.04 2.39 2.22 1pkfA1 GLN 132 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 1pkfA1 GLN 132 HE22 0.03 0.03 0.02 -0.04 7.69 7.74 1pkfA1 LEU 133 H 0.12 0.55 -0.13 -0.55 8.37 8.36 1pkfA1 LEU 133 HA 0.12 0.00 0.53 -0.75 4.35 4.24 1pkfA1 LEU 133 HB2 0.29 0.08 0.14 -0.04 1.64 2.11 1pkfA1 LEU 133 HB3 0.29 0.14 0.11 -0.04 1.64 2.13 1pkfA1 LEU 133 HG 0.08 0.06 0.07 -0.04 1.64 1.81 1pkfA1 LEU 133 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 1pkfA1 LEU 133 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.90 1pkfA1 LEU 134 H 0.16 0.45 -0.18 -0.55 8.37 8.25 1pkfA1 LEU 134 HA 0.03 0.03 0.49 -0.75 4.35 4.15 1pkfA1 LEU 134 HB2 0.10 0.14 0.15 -0.04 1.64 1.99 1pkfA1 LEU 134 HB3 0.08 -0.03 0.02 -0.04 1.64 1.67 1pkfA1 LEU 134 HG 0.09 0.04 0.02 -0.04 1.64 1.75 1pkfA1 LEU 134 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.88 1pkfA1 LEU 134 HD23 -0.57 -0.01 -0.05 -0.04 0.89 0.21 1pkfA1 ASP 135 H 0.08 0.45 -0.09 -0.55 8.40 8.29 1pkfA1 ASP 135 HA 0.05 0.03 0.45 -0.75 4.63 4.41 1pkfA1 ASP 135 HB2 0.05 0.10 0.13 -0.04 2.71 2.95 1pkfA1 ASP 135 HB3 0.05 0.02 0.19 -0.04 2.70 2.92 1pkfA1 ALA 136 H 0.07 0.62 -0.09 -0.55 8.40 8.45 1pkfA1 ALA 136 HA 0.04 -0.01 0.27 -0.75 4.34 3.88 1pkfA1 ALA 136 HB3 0.05 -0.00 0.13 -0.04 1.41 1.55 1pkfA1 ARG 137 H 0.10 0.22 -0.46 -0.55 8.46 7.77 1pkfA1 ARG 137 HA 0.07 0.12 0.99 -0.75 4.34 4.77 1pkfA1 ARG 137 HB2 0.16 0.19 -0.01 -0.04 1.90 2.20 1pkfA1 ARG 137 HB3 0.23 -0.06 0.06 -0.04 1.80 1.99 1pkfA1 ARG 137 HG2 0.04 -0.08 0.14 -0.04 1.67 1.73 1pkfA1 ARG 137 HG3 0.04 0.13 -0.05 -0.04 1.67 1.75 1pkfA1 ARG 137 HD2 -0.06 -0.07 0.04 -0.04 3.22 3.08 1pkfA1 ARG 137 HD3 -0.02 -0.07 0.02 -0.04 3.22 3.11 1pkfA1 SER 138 H 0.01 0.45 0.04 -0.55 8.46 8.42 1pkfA1 SER 138 HA -0.25 0.04 0.40 -0.75 4.49 3.93 1pkfA1 SER 138 HB2 -0.47 -0.07 0.17 -0.04 3.95 3.54 1pkfA1 SER 138 HB3 -0.31 0.02 0.20 -0.04 3.93 3.80 1pkfA1 GLY 139 H 0.01 0.02 -0.60 -0.55 8.43 7.32 1pkfA1 GLY 139 HA2 -0.01 0.14 0.53 -0.51 4.01 4.16 1pkfA1 GLY 139 HA3 0.01 -0.04 0.22 -0.51 4.01 3.68 1pkfA1 GLN 140 H 0.02 0.14 -0.07 -0.55 8.47 8.01 1pkfA1 GLN 140 HA 0.01 0.06 0.46 -0.75 4.36 4.13 1pkfA1 GLN 140 HB2 0.03 0.22 0.10 -0.04 2.15 2.46 1pkfA1 GLN 140 HB3 0.01 -0.25 0.22 -0.04 2.02 1.96 1pkfA1 GLN 140 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 1pkfA1 GLN 140 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1pkfA1 GLN 140 HE21 0.03 0.15 0.09 -0.04 6.97 7.20 1pkfA1 GLN 140 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 1pkfA1 GLU 141 H 0.01 0.02 0.16 -0.55 8.60 8.23 1pkfA1 GLU 141 HA -0.01 0.19 0.60 -0.75 4.29 4.32 1pkfA1 GLU 141 HB2 0.00 -0.04 0.07 -0.04 2.09 2.07 1pkfA1 GLU 141 HB3 -0.00 0.02 0.07 -0.04 1.99 2.05 1pkfA1 GLU 141 HG2 0.00 -0.06 0.13 -0.04 2.34 2.37 1pkfA1 GLU 141 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1pkfA1 GLU 142 H 0.01 -0.01 0.06 -0.55 8.60 8.11 1pkfA1 GLU 142 HA 0.01 0.21 0.70 -0.75 4.29 4.46 1pkfA1 GLU 142 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.12 1pkfA1 GLU 142 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.86 1pkfA1 GLU 142 HG2 -0.00 -0.07 -0.05 -0.04 2.34 2.18 1pkfA1 GLU 142 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1pkfA1 PHE 143 H 0.07 0.50 0.24 -0.55 8.34 8.60 1pkfA1 PHE 143 HA -0.08 0.15 0.65 -0.75 4.62 4.59 1pkfA1 PHE 143 HB2 -0.17 0.12 -0.11 -0.04 3.15 2.96 1pkfA1 PHE 143 HB3 -0.17 -0.03 0.04 -0.04 3.06 2.86 1pkfA1 PHE 143 HD2 -0.17 0.07 -0.22 -0.04 7.28 6.91 1pkfA1 PHE 143 HE2 -0.25 0.02 -0.21 -0.04 7.38 6.90 1pkfA1 PHE 143 HZ -0.24 0.06 -0.28 -0.04 7.32 6.82 1pkfA1 ASP 144 H -0.47 0.23 -0.01 -0.55 8.40 7.61 1pkfA1 ASP 144 HA -0.13 0.23 0.77 -0.75 4.63 4.74 1pkfA1 ASP 144 HB2 -0.13 0.11 -0.00 -0.04 2.71 2.65 1pkfA1 ASP 144 HB3 -0.21 -0.03 0.16 -0.04 2.70 2.58 1pkfA1 VAL 145 H -0.07 0.87 0.29 -0.55 8.24 8.79 1pkfA1 VAL 145 HA 0.01 0.10 0.17 -0.75 4.13 3.66 1pkfA1 VAL 145 HB 0.02 0.00 0.15 -0.04 2.12 2.25 1pkfA1 VAL 145 HG13 0.16 0.00 -0.06 -0.04 0.97 1.03 1pkfA1 VAL 145 HG23 0.08 0.05 -0.02 -0.04 0.95 1.02 1pkfA1 VAL 146 H -0.06 -0.06 -0.31 -0.55 8.24 7.26 1pkfA1 VAL 146 HA 0.00 0.14 0.70 -0.75 4.13 4.22 1pkfA1 VAL 146 HB -0.03 -0.10 -0.01 -0.04 2.12 1.94 1pkfA1 VAL 146 HG13 0.02 0.06 -0.15 -0.04 0.97 0.85 1pkfA1 VAL 146 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 1pkfA1 ARG 147 H -0.07 0.04 0.01 -0.55 8.46 7.88 1pkfA1 ARG 147 HA -0.04 0.07 0.25 -0.75 4.34 3.87 1pkfA1 ARG 147 HB2 -0.06 0.02 0.14 -0.04 1.90 1.97 1pkfA1 ARG 147 HB3 -0.10 -0.01 0.05 -0.04 1.80 1.69 1pkfA1 ARG 147 HG2 -0.04 0.02 0.04 -0.04 1.67 1.66 1pkfA1 ARG 147 HG3 -0.03 0.01 0.03 -0.04 1.67 1.65 1pkfA1 ARG 147 HD2 -0.05 0.04 -0.09 -0.04 3.22 3.08 1pkfA1 ARG 147 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 1pkfA1 ASP 148 H -0.23 0.53 -0.17 -0.55 8.40 7.98 1pkfA1 ASP 148 HA -0.11 0.16 0.66 -0.75 4.63 4.59 1pkfA1 ASP 148 HB2 -1.01 0.10 -0.02 -0.04 2.71 1.74 1pkfA1 ASP 148 HB3 -0.51 0.08 0.06 -0.04 2.70 2.29 1pkfA1 TYR 149 H -0.01 0.15 -0.48 -0.55 8.29 7.39 1pkfA1 TYR 149 HA 0.03 0.21 0.90 -0.75 4.56 4.95 1pkfA1 TYR 149 HB2 0.06 -0.05 -0.33 -0.04 3.06 2.70 1pkfA1 TYR 149 HB3 0.01 0.22 0.20 -0.04 2.98 3.37 1pkfA1 TYR 149 HD2 0.12 0.02 -0.02 -0.04 7.15 7.22 1pkfA1 TYR 149 HE2 0.06 0.09 -0.02 -0.04 6.85 6.94 1pkfA1 ALA 150 H 0.07 0.73 0.37 -0.55 8.40 9.02 1pkfA1 ALA 150 HA -0.21 0.03 0.27 -0.75 4.34 3.68 1pkfA1 ALA 150 HB3 -0.03 -0.00 0.19 -0.04 1.41 1.53 1pkfA1 GLU 151 H -0.04 0.51 -0.15 -0.55 8.60 8.37 1pkfA1 GLU 151 HA -0.08 -0.00 0.30 -0.75 4.29 3.76 1pkfA1 GLU 151 HB2 -0.03 0.19 0.01 -0.04 2.09 2.22 1pkfA1 GLU 151 HB3 -0.02 -0.02 -0.09 -0.04 1.99 1.81 1pkfA1 GLU 151 HG2 -0.05 -0.04 -0.02 -0.04 2.34 2.18 1pkfA1 GLU 151 HG3 -0.04 -0.04 -0.14 -0.04 2.34 2.08 1pkfA1 GLY 152 H -0.04 0.32 -0.41 -0.55 8.43 7.75 1pkfA1 GLY 152 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 1pkfA1 GLY 152 HA3 -0.01 0.07 0.23 -0.51 4.01 3.79 1pkfA1 ILE 153 H -0.08 0.45 -0.45 -0.55 8.25 7.62 1pkfA1 ILE 153 HA -0.05 0.13 0.63 -0.75 4.18 4.13 1pkfA1 ILE 153 HB -0.15 0.16 0.12 -0.04 1.89 1.99 1pkfA1 ILE 153 HG12 -0.15 -0.05 -0.12 -0.04 1.49 1.13 1pkfA1 ILE 153 HG13 -0.17 0.04 -0.26 -0.04 1.21 0.78 1pkfA1 ILE 153 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.63 1pkfA1 ILE 153 HD13 -0.63 -0.02 -0.15 -0.04 0.88 0.03 1pkfA1 PRO 154 HA -0.02 0.03 0.33 -0.51 4.44 4.26 1pkfA1 PRO 154 HB2 -0.04 -0.03 0.11 -0.04 2.28 2.28 1pkfA1 PRO 154 HB3 -0.04 0.21 0.19 -0.04 2.02 2.35 1pkfA1 PRO 154 HG2 -0.10 0.05 0.03 -0.04 2.03 1.96 1pkfA1 PRO 154 HG3 -0.07 -0.01 -0.01 -0.04 2.03 1.91 1pkfA1 PRO 154 HD2 -0.07 0.18 0.13 -0.04 3.68 3.88 1pkfA1 PRO 154 HD3 -0.10 0.24 0.26 -0.04 3.65 4.02 1pkfA1 MET 155 H -0.00 0.22 -0.25 -0.55 8.47 7.89 1pkfA1 MET 155 HA 0.03 0.08 0.51 -0.75 4.52 4.39 1pkfA1 MET 155 HB2 0.05 0.02 0.04 -0.04 2.15 2.21 1pkfA1 MET 155 HB3 0.05 0.04 -0.04 -0.04 2.03 2.04 1pkfA1 MET 155 HG2 0.14 0.10 0.00 -0.04 2.63 2.84 1pkfA1 MET 155 HG3 0.11 -0.04 -0.07 -0.04 2.56 2.52 1pkfA1 MET 155 HE3 -0.04 -0.04 -0.06 -0.04 2.10 1.93 1pkfA1 ARG 156 H 0.00 0.25 -0.28 -0.55 8.46 7.88 1pkfA1 ARG 156 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 1pkfA1 ARG 156 HB2 0.01 0.08 0.16 -0.04 1.90 2.10 1pkfA1 ARG 156 HB3 -0.00 0.16 0.19 -0.04 1.80 2.11 1pkfA1 ARG 156 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 1pkfA1 ARG 156 HG3 0.00 -0.06 -0.12 -0.04 1.67 1.45 1pkfA1 ARG 156 HD2 0.02 0.04 0.05 -0.04 3.22 3.28 1pkfA1 ARG 156 HD3 0.01 -0.02 0.01 -0.04 3.22 3.19 1pkfA1 ALA 157 H -0.01 0.42 -0.22 -0.55 8.40 8.05 1pkfA1 ALA 157 HA -0.01 -0.00 0.33 -0.75 4.34 3.91 1pkfA1 ALA 157 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1pkfA1 ILE 158 H 0.01 0.53 -0.03 -0.55 8.25 8.20 1pkfA1 ILE 158 HA 0.00 0.03 0.54 -0.75 4.18 3.99 1pkfA1 ILE 158 HB 0.00 0.04 0.12 -0.04 1.89 2.01 1pkfA1 ILE 158 HG12 0.07 -0.04 -0.02 -0.04 1.49 1.46 1pkfA1 ILE 158 HG13 0.04 0.04 0.04 -0.04 1.21 1.28 1pkfA1 ILE 158 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.64 1pkfA1 ILE 158 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 1pkfA1 SER 159 H -0.01 0.72 -0.14 -0.55 8.46 8.48 1pkfA1 SER 159 HA -0.07 -0.02 0.45 -0.75 4.49 4.09 1pkfA1 SER 159 HB2 0.01 0.16 0.06 -0.04 3.95 4.14 1pkfA1 SER 159 HB3 0.01 0.13 -0.06 -0.04 3.93 3.97 1pkfA1 ALA 160 H -0.02 0.47 -0.24 -0.55 8.40 8.07 1pkfA1 ALA 160 HA -0.02 0.02 0.57 -0.75 4.34 4.17 1pkfA1 ALA 160 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1pkfA1 LEU 161 H -0.04 0.53 0.00 -0.55 8.37 8.32 1pkfA1 LEU 161 HA -0.08 0.03 0.47 -0.75 4.35 4.02 1pkfA1 LEU 161 HB2 -0.09 -0.01 0.16 -0.04 1.64 1.65 1pkfA1 LEU 161 HB3 -0.07 0.15 0.22 -0.04 1.64 1.90 1pkfA1 LEU 161 HG -0.16 -0.07 -0.14 -0.04 1.64 1.23 1pkfA1 LEU 161 HD13 -0.29 0.00 0.06 -0.04 0.93 0.66 1pkfA1 LEU 161 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.54 1pkfA1 LEU 162 H -0.06 0.35 -0.39 -0.55 8.37 7.73 1pkfA1 LEU 162 HA -0.06 -0.00 0.70 -0.75 4.35 4.23 1pkfA1 LEU 162 HB2 -0.10 0.01 -0.04 -0.04 1.64 1.47 1pkfA1 LEU 162 HB3 -0.09 -0.06 0.06 -0.04 1.64 1.51 1pkfA1 LEU 162 HG -0.07 0.26 -0.04 -0.04 1.64 1.76 1pkfA1 LEU 162 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.57 1pkfA1 LEU 162 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 1pkfA1 LYS 163 H -0.04 0.30 -0.48 -0.55 8.42 7.64 1pkfA1 LYS 163 HA -0.02 0.03 0.36 -0.75 4.32 3.94 1pkfA1 LYS 163 HB2 -0.02 0.06 0.20 -0.04 1.87 2.06 1pkfA1 LYS 163 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 1pkfA1 LYS 163 HG2 -0.04 0.02 -0.32 -0.04 1.46 1.08 1pkfA1 LYS 163 HG3 -0.03 -0.08 -0.11 -0.04 1.46 1.20 1pkfA1 LYS 163 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.59 1pkfA1 LYS 163 HD3 -0.03 0.15 0.06 -0.04 1.68 1.82 1pkfA1 LYS 163 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1pkfA1 LYS 163 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1pkfA1 VAL 164 H -0.02 0.80 0.13 -0.55 8.24 8.60 1pkfA1 VAL 164 HA 0.02 0.18 0.82 -0.75 4.13 4.39 1pkfA1 VAL 164 HB -0.01 -0.08 0.04 -0.04 2.12 2.04 1pkfA1 VAL 164 HG13 0.18 0.00 -0.08 -0.04 0.97 1.04 1pkfA1 VAL 164 HG23 -0.09 0.00 -0.21 -0.04 0.95 0.61 1pkfA1 PRO 165 HA 0.02 0.11 0.46 -0.51 4.44 4.52 1pkfA1 PRO 165 HB2 0.02 -0.17 -0.01 -0.04 2.28 2.08 1pkfA1 PRO 165 HB3 0.01 0.12 0.10 -0.04 2.02 2.21 1pkfA1 PRO 165 HG2 0.04 -0.09 0.07 -0.04 2.03 2.01 1pkfA1 PRO 165 HG3 0.02 0.11 0.07 -0.04 2.03 2.18 1pkfA1 PRO 165 HD2 0.05 0.11 0.23 -0.04 3.68 4.02 1pkfA1 PRO 165 HD3 0.02 0.26 0.15 -0.04 3.65 4.04 1pkfA1 ALA 166 H 0.02 0.20 0.17 -0.55 8.40 8.24 1pkfA1 ALA 166 HA 0.04 0.11 0.25 -0.75 4.34 3.98 1pkfA1 ALA 166 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 1pkfA1 GLU 167 H 0.02 0.07 -0.44 -0.55 8.60 7.70 1pkfA1 GLU 167 HA 0.01 0.10 0.40 -0.75 4.29 4.05 1pkfA1 GLU 167 HB2 0.01 0.01 0.06 -0.04 2.09 2.12 1pkfA1 GLU 167 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1pkfA1 GLU 167 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.23 1pkfA1 GLU 167 HG3 0.00 -0.01 0.13 -0.04 2.34 2.42 1pkfA1 CYS 168 H 0.05 0.57 -0.29 -0.55 8.50 8.28 1pkfA1 CYS 168 HA -0.03 0.10 0.66 -0.75 4.58 4.55 1pkfA1 CYS 168 HB2 0.17 0.18 -0.03 -0.04 2.97 3.25 1pkfA1 CYS 168 HB3 0.02 -0.07 0.10 -0.04 2.97 2.97 1pkfA1 ASP 169 H 0.06 0.52 -0.42 -0.55 8.40 8.00 1pkfA1 ASP 169 HA 0.16 0.06 0.16 -0.75 4.63 4.25 1pkfA1 ASP 169 HB2 0.04 0.26 0.15 -0.04 2.71 3.12 1pkfA1 ASP 169 HB3 0.05 -0.02 -0.10 -0.04 2.70 2.59 1pkfA1 GLU 170 H 0.03 0.24 -0.15 -0.55 8.60 8.17 1pkfA1 GLU 170 HA 0.04 0.09 0.37 -0.75 4.29 4.04 1pkfA1 GLU 170 HB2 0.02 0.06 0.06 -0.04 2.09 2.19 1pkfA1 GLU 170 HB3 0.00 0.04 0.04 -0.04 1.99 2.04 1pkfA1 GLU 170 HG2 0.02 -0.04 0.04 -0.04 2.34 2.33 1pkfA1 GLU 170 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 1pkfA1 LYS 171 H -0.04 0.18 -0.31 -0.55 8.42 7.71 1pkfA1 LYS 171 HA -0.04 0.07 0.46 -0.75 4.32 4.05 1pkfA1 LYS 171 HB2 -0.27 0.12 0.11 -0.04 1.87 1.79 1pkfA1 LYS 171 HB3 -0.30 0.00 -0.04 -0.04 1.79 1.42 1pkfA1 LYS 171 HG2 -0.10 -0.00 0.00 -0.04 1.46 1.32 1pkfA1 LYS 171 HG3 -0.07 -0.04 -0.01 -0.04 1.46 1.31 1pkfA1 LYS 171 HD2 -0.11 0.03 0.04 -0.04 1.69 1.60 1pkfA1 LYS 171 HD3 -0.18 0.01 0.00 -0.04 1.68 1.47 1pkfA1 LYS 171 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.87 1pkfA1 LYS 171 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1pkfA1 PHE 172 H 0.02 0.54 -0.12 -0.55 8.34 8.23 1pkfA1 PHE 172 HA 0.13 0.04 0.47 -0.75 4.62 4.50 1pkfA1 PHE 172 HB2 0.04 0.12 0.07 -0.04 3.15 3.34 1pkfA1 PHE 172 HB3 0.09 -0.02 -0.03 -0.04 3.06 3.06 1pkfA1 PHE 172 HD2 -0.03 0.00 -0.05 -0.04 7.28 7.17 1pkfA1 PHE 172 HE2 -0.17 0.03 -0.05 -0.04 7.38 7.15 1pkfA1 PHE 172 HZ -0.11 0.02 -0.31 -0.04 7.32 6.88 1pkfA1 ARG 173 H 0.15 0.53 -0.17 -0.55 8.46 8.42 1pkfA1 ARG 173 HA 0.12 0.02 0.43 -0.75 4.34 4.16 1pkfA1 ARG 173 HB2 0.07 0.13 0.11 -0.04 1.90 2.17 1pkfA1 ARG 173 HB3 0.06 0.05 0.07 -0.04 1.80 1.95 1pkfA1 ARG 173 HG2 0.03 -0.11 0.02 -0.04 1.67 1.58 1pkfA1 ARG 173 HG3 0.02 0.01 0.03 -0.04 1.67 1.70 1pkfA1 ARG 173 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1pkfA1 ARG 173 HD3 0.02 0.03 -0.04 -0.04 3.22 3.18 1pkfA1 ARG 174 H 0.09 0.49 -0.21 -0.55 8.46 8.28 1pkfA1 ARG 174 HA 0.07 -0.00 0.43 -0.75 4.34 4.08 1pkfA1 ARG 174 HB2 0.06 0.18 0.23 -0.04 1.90 2.33 1pkfA1 ARG 174 HB3 0.07 -0.07 -0.00 -0.04 1.80 1.75 1pkfA1 ARG 174 HG2 0.04 -0.06 0.06 -0.04 1.67 1.67 1pkfA1 ARG 174 HG3 0.04 0.13 0.09 -0.04 1.67 1.89 1pkfA1 ARG 174 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 1pkfA1 ARG 174 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 1pkfA1 PHE 175 H 0.25 0.50 -0.22 -0.55 8.34 8.32 1pkfA1 PHE 175 HA 0.06 0.01 0.28 -0.75 4.62 4.21 1pkfA1 PHE 175 HB2 0.04 0.01 0.15 -0.04 3.15 3.31 1pkfA1 PHE 175 HB3 0.17 0.09 0.20 -0.04 3.06 3.48 1pkfA1 PHE 175 HD2 0.15 0.10 0.03 -0.04 7.28 7.52 1pkfA1 PHE 175 HE2 0.09 0.07 0.02 -0.04 7.38 7.52 1pkfA1 PHE 175 HZ 0.09 -0.01 -0.04 -0.04 7.32 7.31 1pkfA1 GLY 176 H 0.22 0.68 -0.17 -0.55 8.43 8.60 1pkfA1 GLY 176 HA2 -0.13 -0.01 0.27 -0.51 4.01 3.62 1pkfA1 GLY 176 HA3 0.07 0.11 0.24 -0.51 4.01 3.92 1pkfA1 SER 177 H 0.04 0.63 -0.11 -0.55 8.46 8.49 1pkfA1 SER 177 HA 0.11 -0.01 0.42 -0.75 4.49 4.26 1pkfA1 SER 177 HB2 0.06 -0.00 0.12 -0.04 3.95 4.08 1pkfA1 SER 177 HB3 0.06 0.11 0.18 -0.04 3.93 4.24 1pkfA1 ALA 178 H -0.01 0.60 -0.16 -0.55 8.40 8.28 1pkfA1 ALA 178 HA 0.02 -0.03 0.33 -0.75 4.34 3.90 1pkfA1 ALA 178 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1pkfA1 THR 179 H -0.24 0.70 -0.14 -0.55 8.28 8.05 1pkfA1 THR 179 HA -0.11 -0.03 0.38 -0.75 4.39 3.87 1pkfA1 THR 179 HB -0.36 0.13 0.17 -0.04 4.32 4.21 1pkfA1 THR 179 HG23 -0.12 -0.01 -0.12 -0.04 1.22 0.92 1pkfA1 ALA 180 H -0.01 0.52 -0.15 -0.55 8.40 8.22 1pkfA1 ALA 180 HA 0.08 0.03 0.35 -0.75 4.34 4.05 1pkfA1 ALA 180 HB3 0.21 0.03 0.10 -0.04 1.41 1.71 1pkfA1 ARG 181 H 0.06 0.46 -0.19 -0.55 8.46 8.23 1pkfA1 ARG 181 HA -0.02 0.02 0.47 -0.75 4.34 4.07 1pkfA1 ARG 181 HB2 -0.00 0.12 0.14 -0.04 1.90 2.11 1pkfA1 ARG 181 HB3 -0.05 -0.09 -0.01 -0.04 1.80 1.61 1pkfA1 ARG 181 HG2 -0.38 -0.09 0.06 -0.04 1.67 1.21 1pkfA1 ARG 181 HG3 -0.00 0.10 0.06 -0.04 1.67 1.79 1pkfA1 ARG 181 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1pkfA1 ARG 181 HD3 -0.06 -0.06 -0.10 -0.04 3.22 2.96 1pkfA1 ALA 182 H 0.01 0.67 -0.01 -0.55 8.40 8.53 1pkfA1 ALA 182 HA 0.02 -0.06 0.31 -0.75 4.34 3.85 1pkfA1 ALA 182 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1pkfA1 LEU 183 H 0.06 0.55 -0.30 -0.55 8.37 8.13 1pkfA1 LEU 183 HA 0.13 0.09 0.51 -0.75 4.35 4.32 1pkfA1 LEU 183 HB2 0.12 0.15 0.03 -0.04 1.64 1.90 1pkfA1 LEU 183 HB3 0.20 -0.04 0.00 -0.04 1.64 1.76 1pkfA1 LEU 183 HG 0.05 0.11 0.02 -0.04 1.64 1.78 1pkfA1 LEU 183 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.85 1pkfA1 LEU 183 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 1pkfA1 GLY 184 H 0.09 0.41 -0.38 -0.55 8.43 8.00 1pkfA1 GLY 184 HA2 0.11 0.05 0.63 -0.51 4.01 4.29 1pkfA1 GLY 184 HA3 0.08 -0.04 0.31 -0.51 4.01 3.85 1pkfA1 VAL 185 H 0.11 0.40 -0.34 -0.55 8.24 7.86 1pkfA1 VAL 185 HA 0.07 -0.06 0.33 -0.75 4.13 3.71 1pkfA1 VAL 185 HB 0.05 0.22 0.17 -0.04 2.12 2.52 1pkfA1 VAL 185 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.85 1pkfA1 VAL 185 HG23 0.02 -0.03 0.06 -0.04 0.95 0.96 1pkfA1 GLY 186 H 0.10 0.11 0.18 -0.55 8.43 8.28 1pkfA1 GLY 186 HA2 0.15 -0.05 0.29 -0.51 4.01 3.89 1pkfA1 GLY 186 HA3 0.25 0.13 0.54 -0.51 4.01 4.42 1pkfA1 LEU 187 H 0.18 0.47 -0.17 -0.55 8.37 8.30 1pkfA1 LEU 187 HA 0.11 0.13 0.82 -0.75 4.35 4.66 1pkfA1 LEU 187 HB2 -0.16 0.08 -0.19 -0.04 1.64 1.33 1pkfA1 LEU 187 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.60 1pkfA1 LEU 187 HG -0.42 0.01 -0.06 -0.04 1.64 1.13 1pkfA1 LEU 187 HD13 -0.32 -0.02 -0.25 -0.04 0.93 0.30 1pkfA1 LEU 187 HD23 -1.04 -0.01 -0.02 -0.04 0.89 -0.21 1pkfA1 VAL 188 H 0.07 0.50 0.27 -0.55 8.24 8.53 1pkfA1 VAL 188 HA 0.09 0.24 0.82 -0.75 4.13 4.53 1pkfA1 VAL 188 HB 0.25 0.02 0.06 -0.04 2.12 2.41 1pkfA1 VAL 188 HG13 0.16 0.01 -0.13 -0.04 0.97 0.97 1pkfA1 VAL 188 HG23 0.11 -0.03 -0.07 -0.04 0.95 0.91 1pkfA1 PRO 189 HA -0.10 0.10 0.20 -0.51 4.44 4.12 1pkfA1 PRO 189 HB2 -0.16 -0.02 -0.07 -0.04 2.28 1.98 1pkfA1 PRO 189 HB3 -0.21 0.02 -0.06 -0.04 2.02 1.73 1pkfA1 PRO 189 HG2 -0.37 -0.04 -0.10 -0.04 2.03 1.47 1pkfA1 PRO 189 HG3 -0.50 0.25 -0.15 -0.04 2.03 1.59 1pkfA1 PRO 189 HD2 0.20 0.10 0.11 -0.04 3.68 4.05 1pkfA1 PRO 189 HD3 -0.05 0.26 0.21 -0.04 3.65 4.03 1pkfA1 ARG 190 H -0.23 0.16 -0.27 -0.55 8.46 7.56 1pkfA1 ARG 190 HA -0.22 0.19 0.87 -0.75 4.34 4.42 1pkfA1 ARG 190 HB2 -1.28 0.02 0.09 -0.04 1.90 0.68 1pkfA1 ARG 190 HB3 -0.46 0.00 0.01 -0.04 1.80 1.32 1pkfA1 ARG 190 HG2 -0.30 0.14 -0.18 -0.04 1.67 1.28 1pkfA1 ARG 190 HG3 -0.55 -0.08 -0.38 -0.04 1.67 0.63 1pkfA1 ARG 190 HD2 -0.65 0.01 -0.06 -0.04 3.22 2.48 1pkfA1 ARG 190 HD3 -0.29 -0.00 -0.06 -0.04 3.22 2.82 1pkfA1 VAL 191 H -0.08 0.19 -0.03 -0.55 8.24 7.77 1pkfA1 VAL 191 HA -0.06 0.05 0.68 -0.75 4.13 4.05 1pkfA1 VAL 191 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 1pkfA1 VAL 191 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1pkfA1 VAL 191 HG23 0.01 0.03 -0.17 -0.04 0.95 0.77 1pkfA1 ASP 192 H -0.04 0.13 0.11 -0.55 8.40 8.05 1pkfA1 ASP 192 HA -0.03 0.14 0.34 -0.75 4.63 4.33 1pkfA1 ASP 192 HB2 0.08 -0.05 0.10 -0.04 2.71 2.79 1pkfA1 ASP 192 HB3 0.07 0.25 0.01 -0.04 2.70 2.99 1pkfA1 GLU 193 H -0.02 0.54 -0.16 -0.55 8.60 8.41 1pkfA1 GLU 193 HA 0.01 0.04 0.51 -0.75 4.29 4.10 1pkfA1 GLU 193 HB2 0.01 0.15 -0.24 -0.04 2.09 1.97 1pkfA1 GLU 193 HB3 -0.00 -0.02 -0.21 -0.04 1.99 1.72 1pkfA1 GLU 193 HG2 0.02 -0.00 -0.06 -0.04 2.34 2.25 1pkfA1 GLU 193 HG3 0.01 0.06 -0.10 -0.04 2.34 2.27 1pkfA1 GLU 194 H 0.00 0.14 0.12 -0.55 8.60 8.32 1pkfA1 GLU 194 HA -0.00 0.12 0.62 -0.75 4.29 4.27 1pkfA1 GLU 194 HB2 0.01 -0.05 0.16 -0.04 2.09 2.17 1pkfA1 GLU 194 HB3 0.00 -0.09 0.05 -0.04 1.99 1.91 1pkfA1 GLU 194 HG2 -0.00 0.08 0.07 -0.04 2.34 2.45 1pkfA1 GLU 194 HG3 0.00 0.03 0.10 -0.04 2.34 2.44 1pkfA1 THR 195 H -0.00 0.24 0.23 -0.55 8.28 8.20 1pkfA1 THR 195 HA 0.00 0.12 0.40 -0.75 4.39 4.16 1pkfA1 THR 195 HB 0.00 -0.04 0.14 -0.04 4.32 4.38 1pkfA1 THR 195 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 1pkfA1 LYS 196 H 0.00 0.10 -0.19 -0.55 8.42 7.78 1pkfA1 LYS 196 HA 0.01 0.11 0.29 -0.75 4.32 3.97 1pkfA1 LYS 196 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 1pkfA1 LYS 196 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 1pkfA1 LYS 196 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 1pkfA1 LYS 196 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1pkfA1 LYS 196 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1pkfA1 LYS 196 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1pkfA1 LYS 196 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1pkfA1 LYS 196 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1pkfA1 THR 197 H 0.01 0.11 -0.23 -0.55 8.28 7.62 1pkfA1 THR 197 HA 0.02 0.08 0.50 -0.75 4.39 4.23 1pkfA1 THR 197 HB 0.02 0.11 0.10 -0.04 4.32 4.51 1pkfA1 THR 197 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1pkfA1 LEU 198 H 0.01 0.49 -0.11 -0.55 8.37 8.22 1pkfA1 LEU 198 HA 0.02 0.01 0.32 -0.75 4.35 3.95 1pkfA1 LEU 198 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 1pkfA1 LEU 198 HB3 0.01 0.01 -0.06 -0.04 1.64 1.57 1pkfA1 LEU 198 HG 0.01 0.07 -0.21 -0.04 1.64 1.47 1pkfA1 LEU 198 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.74 1pkfA1 LEU 198 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1pkfA1 VAL 199 H 0.02 0.71 -0.14 -0.55 8.24 8.28 1pkfA1 VAL 199 HA 0.03 0.01 0.30 -0.75 4.13 3.72 1pkfA1 VAL 199 HB 0.02 0.06 0.13 -0.04 2.12 2.29 1pkfA1 VAL 199 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 1pkfA1 VAL 199 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1pkfA1 ALA 200 H 0.03 0.48 -0.20 -0.55 8.40 8.16 1pkfA1 ALA 200 HA 0.03 -0.00 0.47 -0.75 4.34 4.09 1pkfA1 ALA 200 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1pkfA1 SER 201 H 0.05 0.55 -0.07 -0.55 8.46 8.45 1pkfA1 SER 201 HA 0.07 -0.01 0.48 -0.75 4.49 4.29 1pkfA1 VAL 202 H 0.09 0.60 -0.17 -0.55 8.24 8.20 1pkfA1 VAL 202 HA 0.32 0.03 0.43 -0.75 4.13 4.16 1pkfA1 VAL 202 HB 0.08 0.09 0.13 -0.04 2.12 2.38 1pkfA1 VAL 202 HG13 0.15 -0.01 -0.20 -0.04 0.97 0.87 1pkfA1 VAL 202 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.82 1pkfA1 THR 203 H 0.09 0.63 -0.05 -0.55 8.28 8.40 1pkfA1 THR 203 HA 0.08 0.02 0.42 -0.75 4.39 4.16 1pkfA1 THR 203 HB 0.05 0.07 0.22 -0.04 4.32 4.62 1pkfA1 THR 203 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 1pkfA1 GLU 204 H 0.05 0.64 0.01 -0.55 8.60 8.76 1pkfA1 GLU 204 HA -0.01 0.01 0.50 -0.75 4.29 4.04 1pkfA1 GLU 204 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 1pkfA1 GLU 204 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1pkfA1 GLU 204 HG2 -0.08 -0.07 0.01 -0.04 2.34 2.17 1pkfA1 GLU 204 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.31 1pkfA1 GLY 205 H 0.10 0.63 -0.16 -0.55 8.43 8.45 1pkfA1 GLY 205 HA2 -0.34 -0.03 0.44 -0.51 4.01 3.56 1pkfA1 GLY 205 HA3 -0.31 0.11 0.32 -0.51 4.01 3.62 1pkfA1 LEU 206 H -0.01 0.67 -0.08 -0.55 8.37 8.41 1pkfA1 LEU 206 HA -0.15 -0.01 0.47 -0.75 4.35 3.91 1pkfA1 LEU 206 HB2 0.07 0.12 0.15 -0.04 1.64 1.93 1pkfA1 LEU 206 HB3 0.06 -0.07 0.02 -0.04 1.64 1.61 1pkfA1 LEU 206 HG 0.31 0.21 0.08 -0.04 1.64 2.21 1pkfA1 LEU 206 HD13 0.13 -0.03 -0.02 -0.04 0.93 0.97 1pkfA1 LEU 206 HD23 0.16 -0.03 -0.00 -0.04 0.89 0.98 1pkfA1 ALA 207 H -0.02 0.47 -0.28 -0.55 8.40 8.03 1pkfA1 ALA 207 HA 0.20 0.01 0.55 -0.75 4.34 4.35 1pkfA1 ALA 207 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 1pkfA1 LEU 208 H -0.17 0.69 0.05 -0.55 8.37 8.40 1pkfA1 LEU 208 HA -0.20 -0.01 0.43 -0.75 4.35 3.82 1pkfA1 LEU 208 HB2 -0.40 0.16 0.25 -0.04 1.64 1.60 1pkfA1 LEU 208 HB3 -0.53 -0.02 -0.02 -0.04 1.64 1.03 1pkfA1 LEU 208 HG -0.30 0.03 0.01 -0.04 1.64 1.34 1pkfA1 LEU 208 HD13 -0.83 -0.02 -0.03 -0.04 0.93 0.01 1pkfA1 LEU 208 HD23 -0.18 -0.01 0.02 -0.04 0.89 0.69 1pkfA1 LEU 209 H -0.06 0.63 -0.19 -0.55 8.37 8.20 1pkfA1 LEU 209 HA 0.15 -0.01 0.37 -0.75 4.35 4.10 1pkfA1 LEU 209 HB2 -0.02 0.07 0.09 -0.04 1.64 1.74 1pkfA1 LEU 209 HB3 -0.02 0.15 0.12 -0.04 1.64 1.85 1pkfA1 LEU 209 HG 0.02 -0.02 -0.14 -0.04 1.64 1.45 1pkfA1 LEU 209 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.80 1pkfA1 LEU 209 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1pkfA1 HIS 210 H 0.04 0.53 -0.17 -0.55 8.41 8.26 1pkfA1 HIS 210 HA 0.00 -0.02 0.46 -0.75 4.63 4.32 1pkfA1 HIS 210 HB2 0.00 -0.07 0.11 -0.04 3.26 3.26 1pkfA1 HIS 210 HB3 -0.00 0.16 0.22 -0.04 3.20 3.53 1pkfA1 HIS 210 HD2 -0.01 -0.08 0.13 -0.04 6.97 6.97 1pkfA1 HIS 210 HE1 -0.00 -0.03 -0.07 -0.04 7.75 7.61 1pkfA1 GLY 211 H -0.59 0.52 -0.17 -0.55 8.43 7.65 1pkfA1 GLY 211 HA2 -0.13 -0.01 0.42 -0.51 4.01 3.77 1pkfA1 GLY 211 HA3 -0.28 0.06 0.30 -0.51 4.01 3.58 1pkfA1 VAL 212 H -0.02 0.50 -0.10 -0.55 8.24 8.07 1pkfA1 VAL 212 HA 0.01 0.03 0.50 -0.75 4.13 3.92 1pkfA1 VAL 212 HB 0.03 0.09 0.19 -0.04 2.12 2.39 1pkfA1 VAL 212 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 1pkfA1 VAL 212 HG23 0.15 0.03 0.01 -0.04 0.95 1.10 1pkfA1 LEU 213 H 0.02 0.61 -0.04 -0.55 8.37 8.41 1pkfA1 LEU 213 HA 0.01 0.02 0.33 -0.75 4.35 3.96 1pkfA1 LEU 213 HB2 0.05 0.11 0.14 -0.04 1.64 1.89 1pkfA1 LEU 213 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 1pkfA1 LEU 213 HG 0.01 0.23 0.07 -0.04 1.64 1.91 1pkfA1 LEU 213 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1pkfA1 LEU 213 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1pkfA1 ASP 214 H 0.06 0.57 -0.08 -0.55 8.40 8.40 1pkfA1 ASP 214 HA 0.03 0.03 0.51 -0.75 4.63 4.45 1pkfA1 ASP 214 HB2 0.09 0.06 0.12 -0.04 2.71 2.93 1pkfA1 ASP 214 HB3 0.05 -0.04 0.01 -0.04 2.70 2.69 1pkfA1 GLU 215 H 0.01 0.53 -0.21 -0.55 8.60 8.39 1pkfA1 GLU 215 HA 0.01 0.01 0.55 -0.75 4.29 4.10 1pkfA1 GLU 215 HB2 0.00 0.09 0.19 -0.04 2.09 2.33 1pkfA1 GLU 215 HB3 0.00 0.13 0.14 -0.04 1.99 2.23 1pkfA1 GLU 215 HG2 0.00 -0.06 0.12 -0.04 2.34 2.36 1pkfA1 GLU 215 HG3 0.00 -0.05 0.05 -0.04 2.34 2.31 1pkfA1 ARG 216 H 0.01 0.33 -0.33 -0.55 8.46 7.91 1pkfA1 ARG 216 HA -0.00 0.16 0.18 -0.75 4.34 3.92 1pkfA1 ARG 216 HB2 -0.00 0.10 0.06 -0.04 1.90 2.01 1pkfA1 ARG 216 HB3 -0.00 0.04 0.01 -0.04 1.80 1.81 1pkfA1 ARG 216 HG2 -0.01 -0.15 -0.09 -0.04 1.67 1.38 1pkfA1 ARG 216 HG3 -0.01 -0.05 -0.13 -0.04 1.67 1.44 1pkfA1 ARG 216 HD2 -0.01 -0.18 0.03 -0.04 3.22 3.02 1pkfA1 ARG 216 HD3 -0.01 0.27 0.04 -0.04 3.22 3.48 1pkfA1 ARG 217 H 0.01 0.35 -0.26 -0.55 8.46 8.01 1pkfA1 ARG 217 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1pkfA1 ARG 217 HB2 0.01 0.09 0.11 -0.04 1.90 2.07 1pkfA1 ARG 217 HB3 0.01 -0.04 0.00 -0.04 1.80 1.72 1pkfA1 ARG 217 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1pkfA1 ARG 217 HG3 0.01 0.20 0.07 -0.04 1.67 1.90 1pkfA1 ARG 217 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1pkfA1 ARG 217 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1pkfA1 ARG 218 H 0.01 0.26 -0.43 -0.55 8.46 7.74 1pkfA1 ARG 218 HA 0.00 -0.02 0.52 -0.75 4.34 4.10 1pkfA1 ARG 218 HB2 0.01 0.02 0.14 -0.04 1.90 2.02 1pkfA1 ARG 218 HB3 0.01 0.18 0.21 -0.04 1.80 2.16 1pkfA1 ARG 218 HG2 0.00 0.01 -0.12 -0.04 1.67 1.52 1pkfA1 ARG 218 HG3 0.00 -0.05 0.06 -0.04 1.67 1.64 1pkfA1 ARG 218 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 1pkfA1 ARG 218 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1pkfA1 ASN 219 H 0.00 0.58 -0.08 -0.55 8.53 8.49 1pkfA1 ASN 219 HA -0.00 0.13 0.80 -0.75 4.76 4.94 1pkfA1 ASN 219 HB2 0.00 0.06 0.17 -0.04 2.88 3.07 1pkfA1 ASN 219 HB3 -0.00 -0.05 0.12 -0.04 2.79 2.81 1pkfA1 ASN 219 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 1pkfA1 ASN 219 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 1pkfA1 PRO 220 HA -0.01 0.03 0.52 -0.51 4.44 4.47 1pkfA1 PRO 220 HB2 -0.00 -0.06 -0.06 -0.04 2.28 2.11 1pkfA1 PRO 220 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1pkfA1 PRO 220 HG2 -0.00 -0.07 0.02 -0.04 2.03 1.93 1pkfA1 PRO 220 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 1pkfA1 PRO 220 HD2 -0.00 0.10 0.05 -0.04 3.68 3.78 1pkfA1 PRO 220 HD3 -0.00 0.28 -0.64 -0.04 3.65 3.24 1pkfA1 LEU 221 H -0.01 0.08 0.20 -0.55 8.37 8.09 1pkfA1 LEU 221 HA -0.01 0.17 0.79 -0.75 4.35 4.55 1pkfA1 LEU 221 HB2 -0.01 -0.12 0.01 -0.04 1.64 1.48 1pkfA1 LEU 221 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 1pkfA1 LEU 221 HG -0.01 0.21 -0.11 -0.04 1.64 1.69 1pkfA1 LEU 221 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1pkfA1 LEU 221 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1pkfA1 GLU 222 H -0.01 0.15 0.13 -0.55 8.60 8.32 1pkfA1 GLU 222 HA -0.01 0.08 0.60 -0.75 4.29 4.20 1pkfA1 GLU 222 HB2 -0.01 0.01 0.14 -0.04 2.09 2.18 1pkfA1 GLU 222 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.96 1pkfA1 GLU 222 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1pkfA1 GLU 222 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 1pkfA1 ASN 223 H -0.02 0.11 0.17 -0.55 8.53 8.25 1pkfA1 ASN 223 HA -0.02 0.00 0.34 -0.75 4.76 4.32 1pkfA1 ASN 223 HB2 -0.02 0.16 0.02 -0.04 2.88 3.00 1pkfA1 ASN 223 HB3 -0.02 0.01 0.14 -0.04 2.79 2.87 1pkfA1 ASN 223 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 1pkfA1 ASN 223 HD22 -0.01 0.08 -0.16 -0.04 7.74 7.61 1pkfA1 ASP 224 H -0.02 0.15 -0.02 -0.55 8.40 7.96 1pkfA1 ASP 224 HA -0.04 0.24 0.87 -0.75 4.63 4.95 1pkfA1 ASP 224 HB2 -0.02 0.22 -0.49 -0.04 2.71 2.37 1pkfA1 ASP 224 HB3 -0.02 0.02 -0.12 -0.04 2.70 2.53 1pkfA1 VAL 225 H -0.06 0.36 0.19 -0.55 8.24 8.18 1pkfA1 VAL 225 HA -0.05 0.08 0.28 -0.75 4.13 3.69 1pkfA1 VAL 225 HB -0.07 0.01 0.12 -0.04 2.12 2.14 1pkfA1 VAL 225 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.84 1pkfA1 VAL 225 HG23 -0.17 0.04 0.11 -0.04 0.95 0.89 1pkfA1 LEU 226 H -0.04 0.20 -0.02 -0.55 8.37 7.96 1pkfA1 LEU 226 HA -0.01 0.06 0.33 -0.75 4.35 3.97 1pkfA1 LEU 226 HB2 -0.02 0.05 0.11 -0.04 1.64 1.74 1pkfA1 LEU 226 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 1pkfA1 LEU 226 HG -0.04 -0.01 0.07 -0.04 1.64 1.63 1pkfA1 LEU 226 HD13 -0.04 0.06 -0.01 -0.04 0.93 0.89 1pkfA1 LEU 226 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1pkfA1 THR 227 H -0.02 0.09 -0.27 -0.55 8.28 7.53 1pkfA1 THR 227 HA -0.01 0.08 0.30 -0.75 4.39 4.00 1pkfA1 THR 227 HB -0.01 0.10 0.10 -0.04 4.32 4.46 1pkfA1 THR 227 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.20 1pkfA1 MET 228 H -0.01 0.52 -0.20 -0.55 8.47 8.23 1pkfA1 MET 228 HA -0.01 -0.00 0.47 -0.75 4.52 4.23 1pkfA1 MET 228 HB2 -0.01 0.13 0.15 -0.04 2.15 2.38 1pkfA1 MET 228 HB3 -0.01 -0.02 0.04 -0.04 2.03 2.01 1pkfA1 MET 228 HG2 -0.01 -0.09 0.05 -0.04 2.63 2.54 1pkfA1 MET 228 HG3 -0.02 0.58 0.14 -0.04 2.56 3.22 1pkfA1 MET 228 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1pkfA1 LEU 229 H -0.00 0.61 -0.07 -0.55 8.37 8.35 1pkfA1 LEU 229 HA 0.01 0.04 0.41 -0.75 4.35 4.05 1pkfA1 LEU 229 HB2 0.00 0.11 0.17 -0.04 1.64 1.88 1pkfA1 LEU 229 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.51 1pkfA1 LEU 229 HG 0.01 0.20 0.01 -0.04 1.64 1.82 1pkfA1 LEU 229 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1pkfA1 LEU 229 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1pkfA1 LEU 230 H -0.00 0.64 -0.07 -0.55 8.37 8.40 1pkfA1 LEU 230 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1pkfA1 LEU 230 HB2 -0.00 0.08 0.13 -0.04 1.64 1.80 1pkfA1 LEU 230 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 1pkfA1 LEU 230 HG 0.00 0.03 0.02 -0.04 1.64 1.66 1pkfA1 LEU 230 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.67 1pkfA1 LEU 230 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1pkfA1 GLN 231 H -0.00 0.69 -0.11 -0.55 8.47 8.50 1pkfA1 GLN 231 HA -0.00 0.00 0.38 -0.75 4.36 3.99 1pkfA1 GLN 231 HB2 -0.00 0.11 0.15 -0.04 2.15 2.37 1pkfA1 GLN 231 HB3 -0.00 -0.07 0.04 -0.04 2.02 1.94 1pkfA1 GLN 231 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 1pkfA1 GLN 231 HG3 -0.00 0.15 0.07 -0.04 2.39 2.57 1pkfA1 GLN 231 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 1pkfA1 GLN 231 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1pkfA1 ALA 232 H 0.00 0.40 -0.37 -0.55 8.40 7.88 1pkfA1 ALA 232 HA 0.00 0.03 0.55 -0.75 4.34 4.16 1pkfA1 ALA 232 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1pkfA1 GLU 233 H 0.00 0.39 -0.19 -0.55 8.60 8.26 1pkfA1 GLU 233 HA -0.00 0.22 0.52 -0.75 4.29 4.27 1pkfA1 GLU 233 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 1pkfA1 GLU 233 HB3 -0.00 0.12 0.17 -0.04 1.99 2.24 1pkfA1 GLU 233 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 1pkfA1 GLU 233 HG3 -0.01 -0.16 -0.29 -0.04 2.34 1.85 1pkfA1 ALA 234 H -0.00 0.32 -0.23 -0.55 8.40 7.94 1pkfA1 ALA 234 HA -0.00 -0.03 0.37 -0.75 4.34 3.92 1pkfA1 ALA 234 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 1pkfA1 ASP 235 H -0.00 0.24 -0.28 -0.55 8.40 7.82 1pkfA1 ASP 235 HA -0.00 -0.01 0.51 -0.75 4.63 4.37 1pkfA1 ASP 235 HB2 0.00 0.14 0.10 -0.04 2.71 2.91 1pkfA1 ASP 235 HB3 0.00 -0.18 0.17 -0.04 2.70 2.65 1pkfA1 GLY 236 H 0.00 0.00 0.12 -0.55 8.43 8.01 1pkfA1 GLY 236 HA2 0.00 -0.01 0.40 -0.51 4.01 3.88 1pkfA1 GLY 236 HA3 0.00 -0.03 0.29 -0.51 4.01 3.77 1pkfA1 SER 237 H 0.00 0.01 0.13 -0.55 8.46 8.06 1pkfA1 SER 237 HA 0.00 0.02 0.24 -0.75 4.49 4.00 1pkfA1 SER 237 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 1pkfA1 SER 237 HB3 0.01 -0.00 0.17 -0.04 3.93 4.07 1pkfA1 ARG 238 H 0.00 0.13 0.13 -0.55 8.46 8.16 1pkfA1 ARG 238 HA 0.01 0.10 0.81 -0.75 4.34 4.50 1pkfA1 ARG 238 HB2 0.00 0.10 -0.10 -0.04 1.90 1.87 1pkfA1 ARG 238 HB3 0.00 0.20 0.01 -0.04 1.80 1.97 1pkfA1 ARG 238 HG2 0.00 -0.05 0.01 -0.04 1.67 1.60 1pkfA1 ARG 238 HG3 0.00 -0.04 0.10 -0.04 1.67 1.70 1pkfA1 ARG 238 HD2 0.00 0.06 0.01 -0.04 3.22 3.25 1pkfA1 ARG 238 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1pkfA1 LEU 239 H 0.00 0.07 -0.00 -0.55 8.37 7.89 1pkfA1 LEU 239 HA 0.01 -0.01 0.54 -0.75 4.35 4.13 1pkfA1 LEU 239 HB2 0.01 0.22 -0.41 -0.04 1.64 1.41 1pkfA1 LEU 239 HB3 0.00 0.01 -0.20 -0.04 1.64 1.42 1pkfA1 LEU 239 HG 0.01 0.01 -0.15 -0.04 1.64 1.47 1pkfA1 LEU 239 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1pkfA1 LEU 239 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 1pkfA1 SER 240 H 0.00 0.10 0.14 -0.55 8.46 8.15 1pkfA1 SER 240 HA -0.03 0.29 0.74 -0.75 4.49 4.74 1pkfA1 SER 240 HB2 -0.09 -0.02 0.19 -0.04 3.95 3.99 1pkfA1 SER 240 HB3 -0.03 0.12 0.12 -0.04 3.93 4.09 1pkfA1 THR 241 H -0.05 0.22 0.19 -0.55 8.28 8.09 1pkfA1 THR 241 HA -0.02 0.16 0.42 -0.75 4.39 4.20 1pkfA1 THR 241 HB -0.05 -0.04 0.14 -0.04 4.32 4.33 1pkfA1 THR 241 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 1pkfA1 LYS 242 H -0.15 0.09 -0.13 -0.55 8.42 7.67 1pkfA1 LYS 242 HA -0.06 0.10 0.36 -0.75 4.32 3.97 1pkfA1 LYS 242 HB2 -0.60 -0.01 0.07 -0.04 1.87 1.29 1pkfA1 LYS 242 HB3 -0.43 0.06 -0.03 -0.04 1.79 1.35 1pkfA1 LYS 242 HG2 -0.11 0.02 -0.00 -0.04 1.46 1.33 1pkfA1 LYS 242 HG3 -0.18 -0.04 0.00 -0.04 1.46 1.20 1pkfA1 LYS 242 HD2 -0.65 0.01 0.01 -0.04 1.69 1.02 1pkfA1 LYS 242 HD3 -0.30 0.01 -0.00 -0.04 1.68 1.36 1pkfA1 LYS 242 HE2 -0.11 -0.00 0.00 -0.04 2.99 2.84 1pkfA1 LYS 242 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1pkfA1 GLU 243 H -0.07 0.01 -0.33 -0.55 8.60 7.66 1pkfA1 GLU 243 HA 0.10 0.29 0.38 -0.75 4.29 4.31 1pkfA1 GLU 243 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 1pkfA1 GLU 243 HB3 0.05 0.09 0.04 -0.04 1.99 2.13 1pkfA1 GLU 243 HG2 0.15 0.21 0.07 -0.04 2.34 2.73 1pkfA1 GLU 243 HG3 0.04 -0.14 0.05 -0.04 2.34 2.25 1pkfA1 LEU 244 H 0.00 0.44 -0.29 -0.55 8.37 7.98 1pkfA1 LEU 244 HA 0.02 0.06 0.32 -0.75 4.35 4.01 1pkfA1 LEU 244 HB2 0.01 0.10 -0.01 -0.04 1.64 1.70 1pkfA1 LEU 244 HB3 0.00 0.07 0.12 -0.04 1.64 1.79 1pkfA1 LEU 244 HG 0.02 -0.05 -0.06 -0.04 1.64 1.50 1pkfA1 LEU 244 HD13 0.01 0.03 -0.21 -0.04 0.93 0.72 1pkfA1 LEU 244 HD23 0.01 -0.00 -0.41 -0.04 0.89 0.45 1pkfA1 VAL 245 H 0.02 0.56 -0.07 -0.55 8.24 8.19 1pkfA1 VAL 245 HA 0.04 0.03 0.43 -0.75 4.13 3.88 1pkfA1 VAL 245 HB 0.03 0.04 0.12 -0.04 2.12 2.28 1pkfA1 VAL 245 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 1pkfA1 VAL 245 HG23 0.02 0.05 0.04 -0.04 0.95 1.02 1pkfA1 ALA 246 H 0.07 0.62 -0.23 -0.55 8.40 8.31 1pkfA1 ALA 246 HA 0.10 -0.04 0.37 -0.75 4.34 4.02 1pkfA1 ALA 246 HB3 0.12 0.05 -0.11 -0.04 1.41 1.43 1pkfA1 LEU 247 H 0.05 0.43 -0.44 -0.55 8.37 7.87 1pkfA1 LEU 247 HA 0.03 -0.04 0.39 -0.75 4.35 3.97 1pkfA1 LEU 247 HB2 0.04 0.08 0.11 -0.04 1.64 1.83 1pkfA1 LEU 247 HB3 0.04 0.13 0.22 -0.04 1.64 1.98 1pkfA1 LEU 247 HG 0.05 -0.05 -0.23 -0.04 1.64 1.37 1pkfA1 LEU 247 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1pkfA1 LEU 247 HD23 0.04 0.00 -0.04 -0.04 0.89 0.86 1pkfA1 VAL 248 H 0.04 0.58 -0.03 -0.55 8.24 8.28 1pkfA1 VAL 248 HA 0.04 0.03 0.41 -0.75 4.13 3.86 1pkfA1 VAL 248 HB 0.02 0.06 0.12 -0.04 2.12 2.28 1pkfA1 VAL 248 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 1pkfA1 VAL 248 HG23 0.02 0.05 0.02 -0.04 0.95 1.00 1pkfA1 GLY 249 H 0.09 0.64 -0.17 -0.55 8.43 8.44 1pkfA1 GLY 249 HA2 0.28 -0.01 0.35 -0.51 4.01 4.12 1pkfA1 GLY 249 HA3 0.23 0.07 0.28 -0.51 4.01 4.07 1pkfA1 ALA 250 H 0.07 0.50 -0.31 -0.55 8.40 8.10 1pkfA1 ALA 250 HA 0.02 0.01 0.44 -0.75 4.34 4.06 1pkfA1 ALA 250 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1pkfA1 ILE 251 H 0.04 0.57 -0.09 -0.55 8.25 8.22 1pkfA1 ILE 251 HA -0.00 -0.00 0.42 -0.75 4.18 3.84 1pkfA1 ILE 251 HB 0.07 0.13 0.18 -0.04 1.89 2.23 1pkfA1 ILE 251 HG12 -0.08 -0.07 0.00 -0.04 1.49 1.30 1pkfA1 ILE 251 HG13 -0.02 0.03 0.04 -0.04 1.21 1.22 1pkfA1 ILE 251 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.88 1pkfA1 ILE 251 HD13 0.19 -0.00 -0.09 -0.04 0.88 0.93 1pkfA1 ILE 252 H 0.08 0.49 -0.27 -0.55 8.25 8.01 1pkfA1 ILE 252 HA 0.06 0.01 0.29 -0.75 4.18 3.79 1pkfA1 ILE 252 HB 0.27 0.13 0.13 -0.04 1.89 2.38 1pkfA1 ILE 252 HG12 -0.10 -0.07 -0.06 -0.04 1.49 1.22 1pkfA1 ILE 252 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.18 1pkfA1 ILE 252 HG23 0.28 -0.04 -0.12 -0.04 0.93 1.00 1pkfA1 ILE 252 HD13 -0.22 -0.01 -0.10 -0.04 0.88 0.52 1pkfA1 ALA 253 H 0.08 0.54 -0.08 -0.55 8.40 8.39 1pkfA1 ALA 253 HA 0.01 -0.05 0.49 -0.75 4.34 4.03 1pkfA1 ALA 253 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1pkfA1 ALA 254 H 0.03 0.93 0.00 -0.55 8.40 8.82 1pkfA1 ALA 254 HA 0.10 0.00 0.53 -0.75 4.34 4.22 1pkfA1 ALA 254 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1pkfA1 GLY 255 H 0.04 0.46 -0.43 -0.55 8.43 7.96 1pkfA1 GLY 255 HA2 0.03 0.05 0.39 -0.51 4.01 3.96 1pkfA1 GLY 255 HA3 0.04 0.08 0.25 -0.51 4.01 3.86 1pkfA1 THR 256 H 0.02 0.31 -0.28 -0.55 8.28 7.79 1pkfA1 THR 256 HA -0.02 0.06 0.55 -0.75 4.39 4.23 1pkfA1 THR 256 HB 0.03 0.01 0.16 -0.04 4.32 4.48 1pkfA1 THR 256 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.16 1pkfA1 ASP 257 H -0.03 0.26 0.03 -0.55 8.40 8.12 1pkfA1 ASP 257 HA -0.37 0.06 0.22 -0.75 4.63 3.79 1pkfA1 ASP 257 HB2 0.05 0.08 0.09 -0.04 2.71 2.88 1pkfA1 ASP 257 HB3 -0.27 0.00 -0.04 -0.04 2.70 2.35 1pkfA1 THR 258 H -0.19 0.24 -0.24 -0.55 8.28 7.54 1pkfA1 THR 258 HA -0.52 0.04 0.33 -0.75 4.39 3.48 1pkfA1 THR 258 HB -0.07 -0.01 -0.04 -0.04 4.32 4.15 1pkfA1 THR 258 HG23 0.08 0.00 0.05 -0.04 1.22 1.31 1pkfA1 THR 259 H -0.13 0.31 -0.38 -0.55 8.28 7.53 1pkfA1 THR 259 HA -0.05 0.01 0.37 -0.75 4.39 3.96 1pkfA1 THR 259 HB -0.07 0.15 0.09 -0.04 4.32 4.45 1pkfA1 THR 259 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.17 1pkfA1 ILE 260 H -0.28 0.36 -0.24 -0.55 8.25 7.55 1pkfA1 ILE 260 HA -0.15 0.05 0.43 -0.75 4.18 3.75 1pkfA1 ILE 260 HB -0.69 0.13 0.14 -0.04 1.89 1.42 1pkfA1 ILE 260 HG12 -0.15 0.16 -0.05 -0.04 1.49 1.41 1pkfA1 ILE 260 HG13 -0.20 0.27 0.04 -0.04 1.21 1.27 1pkfA1 ILE 260 HG23 -0.22 -0.04 -0.17 -0.04 0.93 0.46 1pkfA1 ILE 260 HD13 -0.15 -0.04 -0.05 -0.04 0.88 0.60 1pkfA1 TYR 261 H -0.45 0.50 -0.22 -0.55 8.29 7.57 1pkfA1 TYR 261 HA 0.02 -0.02 0.29 -0.75 4.56 4.10 1pkfA1 TYR 261 HB2 -0.40 0.10 0.11 -0.04 3.06 2.83 1pkfA1 TYR 261 HB3 -0.37 0.05 0.04 -0.04 2.98 2.65 1pkfA1 TYR 261 HD2 -0.46 -0.00 -0.12 -0.04 7.15 6.53 1pkfA1 TYR 261 HE2 -0.15 0.08 -0.07 -0.04 6.85 6.68 1pkfA1 LEU 262 H -0.07 0.50 -0.05 -0.55 8.37 8.21 1pkfA1 LEU 262 HA -0.00 0.05 0.37 -0.75 4.35 4.01 1pkfA1 LEU 262 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 1pkfA1 LEU 262 HB3 0.00 0.06 0.17 -0.04 1.64 1.83 1pkfA1 LEU 262 HG 0.08 -0.01 -0.31 -0.04 1.64 1.35 1pkfA1 LEU 262 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.93 1pkfA1 LEU 262 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1pkfA1 ILE 263 H 0.02 0.59 -0.08 -0.55 8.25 8.22 1pkfA1 ILE 263 HA 0.10 -0.00 0.41 -0.75 4.18 3.92 1pkfA1 ILE 263 HB -0.01 0.16 0.19 -0.04 1.89 2.20 1pkfA1 ILE 263 HG12 0.01 -0.06 0.03 -0.04 1.49 1.43 1pkfA1 ILE 263 HG13 0.01 0.00 0.07 -0.04 1.21 1.25 1pkfA1 ILE 263 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1pkfA1 ILE 263 HD13 -0.09 -0.00 -0.07 -0.04 0.88 0.68 1pkfA1 ALA 264 H 0.12 0.50 -0.19 -0.55 8.40 8.28 1pkfA1 ALA 264 HA 0.12 -0.00 0.40 -0.75 4.34 4.11 1pkfA1 ALA 264 HB3 0.16 -0.01 0.01 -0.04 1.41 1.54 1pkfA1 PHE 265 H 0.45 0.80 0.03 -0.55 8.34 9.07 1pkfA1 PHE 265 HA 0.06 0.00 0.50 -0.75 4.62 4.42 1pkfA1 PHE 265 HB2 0.07 0.10 0.14 -0.04 3.15 3.41 1pkfA1 PHE 265 HB3 0.05 0.01 -0.04 -0.04 3.06 3.05 1pkfA1 PHE 265 HD2 0.07 0.06 0.04 -0.04 7.28 7.41 1pkfA1 PHE 265 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1pkfA1 PHE 265 HZ 0.14 0.13 0.02 -0.04 7.32 7.57 1pkfA1 ALA 266 H 0.21 0.53 -0.32 -0.55 8.40 8.27 1pkfA1 ALA 266 HA 0.16 0.02 0.42 -0.75 4.34 4.19 1pkfA1 ALA 266 HB3 0.18 0.02 0.07 -0.04 1.41 1.65 1pkfA1 VAL 267 H 0.18 0.52 -0.01 -0.55 8.24 8.38 1pkfA1 VAL 267 HA 0.44 0.04 0.36 -0.75 4.13 4.23 1pkfA1 VAL 267 HB 0.12 0.06 0.15 -0.04 2.12 2.40 1pkfA1 VAL 267 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1pkfA1 VAL 267 HG23 0.11 0.04 0.04 -0.04 0.95 1.11 1pkfA1 LEU 268 H 0.08 0.60 -0.16 -0.55 8.37 8.34 1pkfA1 LEU 268 HA 0.03 -0.03 0.39 -0.75 4.35 3.99 1pkfA1 LEU 268 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 1pkfA1 LEU 268 HB3 -0.07 0.12 0.17 -0.04 1.64 1.81 1pkfA1 LEU 268 HG -0.04 -0.07 0.02 -0.04 1.64 1.51 1pkfA1 LEU 268 HD13 -0.15 -0.01 0.00 -0.04 0.93 0.74 1pkfA1 LEU 268 HD23 -0.08 0.02 -0.39 -0.04 0.89 0.39 1pkfA1 ASN 269 H -0.00 0.60 -0.22 -0.55 8.53 8.36 1pkfA1 ASN 269 HA -0.15 0.02 0.38 -0.75 4.76 4.25 1pkfA1 ASN 269 HB2 -0.19 0.20 0.19 -0.04 2.88 3.03 1pkfA1 ASN 269 HB3 -1.02 -0.09 -0.01 -0.04 2.79 1.62 1pkfA1 ASN 269 HD21 0.06 0.01 0.03 -0.04 7.03 7.09 1pkfA1 ASN 269 HD22 0.05 0.30 0.07 -0.04 7.74 8.12 1pkfA1 LEU 270 H 0.08 0.53 -0.20 -0.55 8.37 8.22 1pkfA1 LEU 270 HA 0.07 0.01 0.60 -0.75 4.35 4.28 1pkfA1 LEU 270 HB2 0.08 0.11 0.08 -0.04 1.64 1.87 1pkfA1 LEU 270 HB3 -0.36 -0.04 -0.02 -0.04 1.64 1.18 1pkfA1 LEU 270 HG 0.14 0.12 -0.03 -0.04 1.64 1.83 1pkfA1 LEU 270 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 1pkfA1 LEU 270 HD23 0.07 -0.03 -0.13 -0.04 0.89 0.75 1pkfA1 LEU 271 H 0.14 0.53 -0.13 -0.55 8.37 8.36 1pkfA1 LEU 271 HA 0.11 0.09 0.49 -0.75 4.35 4.29 1pkfA1 LEU 271 HB2 0.09 0.12 0.16 -0.04 1.64 1.97 1pkfA1 LEU 271 HB3 0.08 -0.13 0.02 -0.04 1.64 1.57 1pkfA1 LEU 271 HG 0.35 0.13 -0.00 -0.04 1.64 2.08 1pkfA1 LEU 271 HD13 0.07 -0.06 -0.17 -0.04 0.93 0.73 1pkfA1 LEU 271 HD23 0.20 -0.04 -0.12 -0.04 0.89 0.89 1pkfA1 ARG 272 H 0.02 0.38 -0.25 -0.55 8.46 8.05 1pkfA1 ARG 272 HA 0.02 0.03 0.51 -0.75 4.34 4.15 1pkfA1 ARG 272 HB2 -0.03 0.08 0.13 -0.04 1.90 2.03 1pkfA1 ARG 272 HB3 -0.00 -0.07 -0.01 -0.04 1.80 1.69 1pkfA1 ARG 272 HG2 0.01 -0.06 0.06 -0.04 1.67 1.63 1pkfA1 ARG 272 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 1pkfA1 ARG 272 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.09 1pkfA1 ARG 272 HD3 0.01 -0.03 0.00 -0.04 3.22 3.17 1pkfA1 SER 273 H 0.02 0.29 -0.44 -0.55 8.46 7.78 1pkfA1 SER 273 HA 0.02 0.17 0.97 -0.75 4.49 4.91 1pkfA1 SER 273 HB2 0.10 0.06 0.07 -0.04 3.95 4.14 1pkfA1 SER 273 HB3 0.20 0.16 0.27 -0.04 3.93 4.52 1pkfA1 PRO 274 HA -0.02 0.18 0.47 -0.51 4.44 4.56 1pkfA1 PRO 274 HB2 -0.00 -0.06 0.06 -0.04 2.28 2.24 1pkfA1 PRO 274 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1pkfA1 PRO 274 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1pkfA1 PRO 274 HG3 0.01 0.21 0.04 -0.04 2.03 2.24 1pkfA1 PRO 274 HD2 0.01 -0.01 0.17 -0.04 3.68 3.81 1pkfA1 PRO 274 HD3 0.01 0.39 -0.34 -0.04 3.65 3.67 1pkfA1 GLU 275 H -0.01 0.15 -0.19 -0.55 8.60 8.01 1pkfA1 GLU 275 HA -0.03 0.08 0.44 -0.75 4.29 4.03 1pkfA1 GLU 275 HB2 -0.04 0.00 0.02 -0.04 2.09 2.03 1pkfA1 GLU 275 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1pkfA1 GLU 275 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.29 1pkfA1 GLU 275 HG3 -0.04 0.03 -0.03 -0.04 2.34 2.26 1pkfA1 ALA 276 H -0.01 0.21 -0.16 -0.55 8.40 7.89 1pkfA1 ALA 276 HA -0.09 -0.04 0.39 -0.75 4.34 3.85 1pkfA1 ALA 276 HB3 -0.00 0.06 0.11 -0.04 1.41 1.55 1pkfA1 LEU 277 H -0.04 0.53 -0.12 -0.55 8.37 8.20 1pkfA1 LEU 277 HA -0.17 -0.01 0.34 -0.75 4.35 3.76 1pkfA1 LEU 277 HB2 -0.20 0.14 0.11 -0.04 1.64 1.65 1pkfA1 LEU 277 HB3 -0.10 0.10 0.17 -0.04 1.64 1.77 1pkfA1 LEU 277 HG -0.15 -0.03 -0.22 -0.04 1.64 1.20 1pkfA1 LEU 277 HD13 -0.66 -0.04 0.01 -0.04 0.93 0.21 1pkfA1 LEU 277 HD23 -0.14 0.03 -0.03 -0.04 0.89 0.71 1pkfA1 GLU 278 H -0.05 0.52 -0.16 -0.55 8.60 8.36 1pkfA1 GLU 278 HA -0.04 0.08 0.45 -0.75 4.29 4.02 1pkfA1 GLU 278 HB2 -0.03 0.12 0.14 -0.04 2.09 2.28 1pkfA1 GLU 278 HB3 -0.03 0.03 0.10 -0.04 1.99 2.05 1pkfA1 GLU 278 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.27 1pkfA1 GLU 278 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.20 1pkfA1 LEU 279 H -0.05 0.47 -0.26 -0.55 8.37 7.98 1pkfA1 LEU 279 HA -0.04 0.02 0.50 -0.75 4.35 4.08 1pkfA1 LEU 279 HB2 -0.07 0.18 0.21 -0.04 1.64 1.92 1pkfA1 LEU 279 HB3 -0.06 -0.03 -0.08 -0.04 1.64 1.42 1pkfA1 LEU 279 HG -0.04 0.00 0.02 -0.04 1.64 1.58 1pkfA1 LEU 279 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.74 1pkfA1 LEU 279 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1pkfA1 VAL 280 H -0.06 0.44 -0.22 -0.55 8.24 7.85 1pkfA1 VAL 280 HA -0.03 0.06 0.31 -0.75 4.13 3.72 1pkfA1 VAL 280 HB -0.08 0.13 0.05 -0.04 2.12 2.18 1pkfA1 VAL 280 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 1pkfA1 VAL 280 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 1pkfA1 LYS 281 H -0.05 0.36 -0.34 -0.55 8.42 7.84 1pkfA1 LYS 281 HA -0.01 0.05 0.47 -0.75 4.32 4.08 1pkfA1 LYS 281 HB2 -0.03 0.08 0.20 -0.04 1.87 2.07 1pkfA1 LYS 281 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.67 1pkfA1 LYS 281 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 1pkfA1 LYS 281 HG3 -0.07 0.18 0.03 -0.04 1.46 1.56 1pkfA1 LYS 281 HD2 -0.02 -0.07 0.00 -0.04 1.69 1.56 1pkfA1 LYS 281 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1pkfA1 LYS 281 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1pkfA1 LYS 281 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1pkfA1 ALA 282 H -0.02 0.28 -0.37 -0.55 8.40 7.73 1pkfA1 ALA 282 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1pkfA1 ALA 282 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 1pkfA1 GLU 283 H -0.02 0.45 -0.28 -0.55 8.60 8.20 1pkfA1 GLU 283 HA -0.01 0.16 0.83 -0.75 4.29 4.52 1pkfA1 GLU 283 HB2 -0.02 -0.07 0.21 -0.04 2.09 2.16 1pkfA1 GLU 283 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 1pkfA1 GLU 283 HG2 -0.01 0.05 -0.20 -0.04 2.34 2.14 1pkfA1 GLU 283 HG3 -0.02 0.05 -0.14 -0.04 2.34 2.19 1pkfA1 PRO 284 HA 0.01 0.27 0.43 -0.51 4.44 4.64 1pkfA1 PRO 284 HB2 0.01 -0.07 0.01 -0.04 2.28 2.19 1pkfA1 PRO 284 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1pkfA1 PRO 284 HG2 0.01 -0.02 0.05 -0.04 2.03 2.02 1pkfA1 PRO 284 HG3 0.01 0.22 0.04 -0.04 2.03 2.26 1pkfA1 PRO 284 HD2 -0.00 0.00 0.11 -0.04 3.68 3.75 1pkfA1 PRO 284 HD3 -0.00 0.34 -0.45 -0.04 3.65 3.50 1pkfA1 GLY 285 H 0.00 0.12 -0.43 -0.55 8.43 7.58 1pkfA1 GLY 285 HA2 0.01 0.04 0.44 -0.51 4.01 3.99 1pkfA1 GLY 285 HA3 0.00 0.03 0.26 -0.51 4.01 3.80 1pkfA1 LEU 286 H -0.00 0.85 -0.25 -0.55 8.37 8.41 1pkfA1 LEU 286 HA -0.01 0.05 0.60 -0.75 4.35 4.23 1pkfA1 LEU 286 HB2 -0.02 0.33 0.11 -0.04 1.64 2.01 1pkfA1 LEU 286 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1pkfA1 LEU 286 HG -0.02 -0.04 -0.01 -0.04 1.64 1.53 1pkfA1 LEU 286 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 1pkfA1 LEU 286 HD23 -0.03 0.04 0.07 -0.04 0.89 0.92 1pkfA1 MET 287 H 0.02 0.57 -0.30 -0.55 8.47 8.21 1pkfA1 MET 287 HA 0.03 0.05 0.27 -0.75 4.52 4.11 1pkfA1 MET 287 HB2 0.04 0.14 0.17 -0.04 2.15 2.46 1pkfA1 MET 287 HB3 0.04 0.00 0.15 -0.04 2.03 2.19 1pkfA1 MET 287 HG2 0.08 0.05 0.05 -0.04 2.63 2.77 1pkfA1 MET 287 HG3 0.07 -0.08 -0.11 -0.04 2.56 2.39 1pkfA1 MET 287 HE3 0.10 0.03 -0.14 -0.04 2.10 2.06 1pkfA1 ARG 288 H 0.03 0.24 -0.21 -0.55 8.46 7.96 1pkfA1 ARG 288 HA 0.05 0.05 0.26 -0.75 4.34 3.95 1pkfA1 ARG 288 HB2 0.03 0.03 0.09 -0.04 1.90 2.00 1pkfA1 ARG 288 HB3 0.02 0.06 0.04 -0.04 1.80 1.87 1pkfA1 ARG 288 HG2 0.02 0.00 -0.10 -0.04 1.67 1.56 1pkfA1 ARG 288 HG3 0.04 -0.03 0.06 -0.04 1.67 1.69 1pkfA1 ARG 288 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 1pkfA1 ARG 288 HD3 0.02 0.00 -0.04 -0.04 3.22 3.17 1pkfA1 ASN 289 H 0.02 0.22 -0.27 -0.55 8.53 7.95 1pkfA1 ASN 289 HA 0.03 0.00 0.43 -0.75 4.76 4.47 1pkfA1 ASN 289 HB2 0.00 -0.06 0.12 -0.04 2.88 2.90 1pkfA1 ASN 289 HB3 -0.02 0.24 0.11 -0.04 2.79 3.08 1pkfA1 ASN 289 HD21 -0.03 0.29 -0.25 -0.04 7.03 7.01 1pkfA1 ASN 289 HD22 -0.05 0.81 -0.09 -0.04 7.74 8.36 1pkfA1 ALA 290 H 0.01 0.58 -0.10 -0.55 8.40 8.34 1pkfA1 ALA 290 HA -0.06 -0.01 0.44 -0.75 4.34 3.96 1pkfA1 ALA 290 HB3 0.03 0.05 0.05 -0.04 1.41 1.49 1pkfA1 LEU 291 H 0.09 0.50 -0.24 -0.55 8.37 8.17 1pkfA1 LEU 291 HA 0.16 0.06 0.45 -0.75 4.35 4.26 1pkfA1 LEU 291 HB2 0.10 0.12 0.09 -0.04 1.64 1.91 1pkfA1 LEU 291 HB3 0.12 -0.07 -0.02 -0.04 1.64 1.63 1pkfA1 LEU 291 HG 0.11 0.21 -0.00 -0.04 1.64 1.91 1pkfA1 LEU 291 HD13 0.09 -0.03 -0.20 -0.04 0.93 0.75 1pkfA1 LEU 291 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.89 1pkfA1 ASP 292 H 0.09 0.38 -0.29 -0.55 8.40 8.03 1pkfA1 ASP 292 HA 0.15 0.03 0.48 -0.75 4.63 4.53 1pkfA1 ASP 292 HB2 0.08 0.14 0.14 -0.04 2.71 3.03 1pkfA1 ASP 292 HB3 0.11 -0.04 0.01 -0.04 2.70 2.74 1pkfA1 GLU 293 H 0.08 0.54 -0.16 -0.55 8.60 8.52 1pkfA1 GLU 293 HA 0.08 0.03 0.52 -0.75 4.29 4.16 1pkfA1 GLU 293 HB2 -0.04 0.05 0.01 -0.04 2.09 2.07 1pkfA1 GLU 293 HB3 -0.04 0.08 0.07 -0.04 1.99 2.06 1pkfA1 GLU 293 HG2 -0.51 -0.12 -0.41 -0.04 2.34 1.26 1pkfA1 GLU 293 HG3 0.20 0.02 -0.28 -0.04 2.34 2.24 1pkfA1 VAL 294 H 0.24 0.34 -0.50 -0.55 8.24 7.77 1pkfA1 VAL 294 HA 0.33 0.06 0.40 -0.75 4.13 4.16 1pkfA1 VAL 294 HB 0.19 0.17 0.12 -0.04 2.12 2.55 1pkfA1 VAL 294 HG13 0.18 0.00 -0.31 -0.04 0.97 0.79 1pkfA1 VAL 294 HG23 0.23 0.05 -0.01 -0.04 0.95 1.18 1pkfA1 LEU 295 H 0.12 0.31 -0.29 -0.55 8.37 7.96 1pkfA1 LEU 295 HA 0.01 0.07 0.24 -0.75 4.35 3.92 1pkfA1 LEU 295 HB2 0.04 0.14 0.11 -0.04 1.64 1.88 1pkfA1 LEU 295 HB3 -0.06 -0.06 -0.11 -0.04 1.64 1.37 1pkfA1 LEU 295 HG -0.20 -0.05 -0.02 -0.04 1.64 1.33 1pkfA1 LEU 295 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 1pkfA1 LEU 295 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.69 1pkfA1 ARG 296 H 0.08 0.25 -0.35 -0.55 8.46 7.89 1pkfA1 ARG 296 HA -0.06 -0.02 0.59 -0.75 4.34 4.09 1pkfA1 ARG 296 HB2 -0.00 0.07 0.13 -0.04 1.90 2.05 1pkfA1 ARG 296 HB3 -0.02 0.07 0.11 -0.04 1.80 1.91 1pkfA1 ARG 296 HG2 -0.31 -0.13 0.07 -0.04 1.67 1.26 1pkfA1 ARG 296 HG3 -0.25 -0.09 -0.00 -0.04 1.67 1.29 1pkfA1 ARG 296 HD2 -0.60 0.23 -0.02 -0.04 3.22 2.78 1pkfA1 ARG 296 HD3 -1.85 -0.09 -0.03 -0.04 3.22 1.21 1pkfA1 PHE 297 H 0.23 0.59 -0.10 -0.55 8.34 8.50 1pkfA1 PHE 297 HA -0.15 0.15 0.34 -0.75 4.62 4.20 1pkfA1 PHE 297 HB2 0.15 -0.08 0.07 -0.04 3.15 3.25 1pkfA1 PHE 297 HB3 0.14 0.06 0.10 -0.04 3.06 3.32 1pkfA1 PHE 297 HD2 -0.15 0.11 -0.12 -0.04 7.28 7.08 1pkfA1 PHE 297 HE2 -0.13 0.01 -0.25 -0.04 7.38 6.96 1pkfA1 PHE 297 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.15 1pkfA1 GLU 298 H 0.11 0.43 -0.33 -0.55 8.60 8.26 1pkfA1 GLU 298 HA 0.07 0.03 0.39 -0.75 4.29 4.02 1pkfA1 GLU 298 HB2 0.13 0.00 0.09 -0.04 2.09 2.27 1pkfA1 GLU 298 HB3 -0.63 0.08 -0.41 -0.04 1.99 0.98 1pkfA1 GLU 298 HG2 0.15 -0.07 -0.04 -0.04 2.34 2.34 1pkfA1 GLU 298 HG3 0.32 0.02 0.16 -0.04 2.34 2.80 1pkfA1 ASN 299 H 0.13 0.18 -0.11 -0.55 8.53 8.18 1pkfA1 ASN 299 HA -0.02 -0.02 0.24 -0.75 4.76 4.20 1pkfA1 ASN 299 HB2 0.03 0.21 0.06 -0.04 2.88 3.14 1pkfA1 ASN 299 HB3 0.04 -0.00 0.02 -0.04 2.79 2.80 1pkfA1 ASN 299 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.89 1pkfA1 ASN 299 HD22 -0.04 0.42 0.09 -0.04 7.74 8.16 1pkfA1 ILE 300 H -0.17 0.06 0.15 -0.55 8.25 7.74 1pkfA1 ILE 300 HA -0.48 0.22 0.33 -0.75 4.18 3.49 1pkfA1 ILE 300 HB -0.36 -0.09 0.04 -0.04 1.89 1.44 1pkfA1 ILE 300 HG12 -0.15 0.00 0.05 -0.04 1.49 1.35 1pkfA1 ILE 300 HG13 0.02 0.02 -0.22 -0.04 1.21 0.99 1pkfA1 ILE 300 HG23 -0.89 0.01 -0.08 -0.04 0.93 -0.07 1pkfA1 ILE 300 HD13 -0.22 -0.01 -0.01 -0.04 0.88 0.60 1pkfA1 LEU 301 H -0.01 0.02 -0.40 -0.55 8.37 7.44 1pkfA1 LEU 301 HA 0.13 0.15 0.65 -0.75 4.35 4.53 1pkfA1 LEU 301 HB2 0.03 -0.01 -0.06 -0.04 1.64 1.56 1pkfA1 LEU 301 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.55 1pkfA1 LEU 301 HG 0.09 -0.10 -0.05 -0.04 1.64 1.54 1pkfA1 LEU 301 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.89 1pkfA1 LEU 301 HD23 0.14 0.03 -0.01 -0.04 0.89 1.01 1pkfA1 ARG 302 H 0.00 0.54 0.06 -0.55 8.46 8.51 1pkfA1 ARG 302 HA 0.04 0.13 0.43 -0.75 4.34 4.19 1pkfA1 ARG 302 HB2 0.00 -0.05 -0.55 -0.04 1.90 1.26 1pkfA1 ARG 302 HB3 -0.07 -0.02 -0.20 -0.04 1.80 1.46 1pkfA1 ARG 302 HG2 -0.39 -0.10 -0.27 -0.04 1.67 0.87 1pkfA1 ARG 302 HG3 -0.01 -0.00 -0.10 -0.04 1.67 1.51 1pkfA1 ARG 302 HD2 -0.35 0.02 -0.17 -0.04 3.22 2.68 1pkfA1 ARG 302 HD3 -0.99 0.10 -0.14 -0.04 3.22 2.14 1pkfA1 ILE 303 H -0.03 0.06 -0.03 -0.55 8.25 7.70 1pkfA1 ILE 303 HA -0.06 0.20 0.78 -0.75 4.18 4.35 1pkfA1 ILE 303 HB -0.23 -0.02 0.04 -0.04 1.89 1.64 1pkfA1 ILE 303 HG12 -0.60 -0.03 -0.15 -0.04 1.49 0.66 1pkfA1 ILE 303 HG13 -0.31 -0.03 -0.66 -0.04 1.21 0.17 1pkfA1 ILE 303 HG23 -0.61 -0.01 -0.20 -0.04 0.93 0.07 1pkfA1 ILE 303 HD13 -0.14 0.03 -0.07 -0.04 0.88 0.66 1pkfA1 GLY 304 H 0.10 0.23 0.13 -0.55 8.43 8.34 1pkfA1 GLY 304 HA2 0.04 -0.04 0.29 -0.51 4.01 3.79 1pkfA1 GLY 304 HA3 0.06 0.48 0.94 -0.51 4.01 4.98 1pkfA1 THR 305 H -0.05 0.27 0.32 -0.55 8.28 8.27 1pkfA1 THR 305 HA -0.13 0.18 0.84 -0.75 4.39 4.53 1pkfA1 THR 305 HB -0.02 0.00 -0.06 -0.04 4.32 4.20 1pkfA1 THR 305 HG23 -0.21 0.01 -0.06 -0.04 1.22 0.91 1pkfA1 VAL 306 H -0.49 0.20 0.21 -0.55 8.24 7.61 1pkfA1 VAL 306 HA -0.75 0.36 1.24 -0.75 4.13 4.22 1pkfA1 VAL 306 HB -1.19 0.07 0.00 -0.04 2.12 0.96 1pkfA1 VAL 306 HG13 -1.41 -0.02 -0.23 -0.04 0.97 -0.72 1pkfA1 VAL 306 HG23 -0.58 -0.00 -0.03 -0.04 0.95 0.30 1pkfA1 ARG 307 H -0.73 0.64 0.43 -0.55 8.46 8.25 1pkfA1 ARG 307 HA -0.51 0.32 0.60 -0.75 4.34 3.99 1pkfA1 ARG 307 HB2 -0.45 -0.10 -0.08 -0.04 1.90 1.24 1pkfA1 ARG 307 HB3 -0.14 -0.03 -0.07 -0.04 1.80 1.51 1pkfA1 ARG 307 HG2 -0.51 -0.11 -0.57 -0.04 1.67 0.45 1pkfA1 ARG 307 HG3 -0.44 0.00 -0.24 -0.04 1.67 0.94 1pkfA1 ARG 307 HD2 -0.16 0.04 -0.32 -0.04 3.22 2.74 1pkfA1 ARG 307 HD3 -0.34 0.15 0.09 -0.04 3.22 3.08 1pkfA1 PHE 308 H 0.01 0.57 0.17 -0.55 8.34 8.54 1pkfA1 PHE 308 HA -0.00 0.27 0.85 -0.75 4.62 4.99 1pkfA1 PHE 308 HB2 -0.03 -0.05 -0.11 -0.04 3.15 2.91 1pkfA1 PHE 308 HB3 0.04 0.04 -0.35 -0.04 3.06 2.75 1pkfA1 PHE 308 HD2 -0.18 0.07 -0.38 -0.04 7.28 6.75 1pkfA1 PHE 308 HE2 -1.16 0.09 -0.15 -0.04 7.38 6.12 1pkfA1 PHE 308 HZ -0.81 0.00 -0.10 -0.04 7.32 6.37 1pkfA1 ALA 309 H 0.17 0.59 0.15 -0.55 8.40 8.77 1pkfA1 ALA 309 HA -0.31 0.10 0.51 -0.75 4.34 3.89 1pkfA1 ALA 309 HB3 -0.03 0.04 0.02 -0.04 1.41 1.40 1pkfA1 ARG 310 H -0.17 0.77 0.46 -0.55 8.46 8.96 1pkfA1 ARG 310 HA 0.00 0.08 0.61 -0.75 4.34 4.28 1pkfA1 ARG 310 HB2 -0.08 0.03 0.13 -0.04 1.90 1.94 1pkfA1 ARG 310 HB3 -0.02 -0.08 0.15 -0.04 1.80 1.81 1pkfA1 ARG 310 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 1pkfA1 ARG 310 HG3 -0.03 0.09 -0.21 -0.04 1.67 1.47 1pkfA1 ARG 310 HD2 0.01 0.26 -0.10 -0.04 3.22 3.34 1pkfA1 ARG 310 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.14 1pkfA1 GLN 311 H -0.11 0.24 -0.24 -0.55 8.47 7.81 1pkfA1 GLN 311 HA -0.02 0.03 0.65 -0.75 4.36 4.26 1pkfA1 GLN 311 HB2 -0.03 -0.04 0.09 -0.04 2.15 2.13 1pkfA1 GLN 311 HB3 -0.04 0.05 -0.27 -0.04 2.02 1.71 1pkfA1 GLN 311 HG2 -0.13 -0.09 -0.03 -0.04 2.40 2.12 1pkfA1 GLN 311 HG3 -0.07 0.43 -0.27 -0.04 2.39 2.45 1pkfA1 GLN 311 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.83 1pkfA1 GLN 311 HE22 -0.04 0.13 0.01 -0.04 7.69 7.75 1pkfA1 ASP 312 H -0.01 0.06 0.17 -0.55 8.40 8.07 1pkfA1 ASP 312 HA -0.00 0.20 0.62 -0.75 4.63 4.69 1pkfA1 ASP 312 HB2 -0.01 -0.03 0.12 -0.04 2.71 2.76 1pkfA1 ASP 312 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 1pkfA1 LEU 313 H -0.02 0.70 0.38 -0.55 8.37 8.88 1pkfA1 LEU 313 HA -0.02 -0.02 0.30 -0.75 4.35 3.85 1pkfA1 LEU 313 HB2 -0.02 -0.07 0.15 -0.04 1.64 1.66 1pkfA1 LEU 313 HB3 -0.08 0.22 -0.19 -0.04 1.64 1.55 1pkfA1 LEU 313 HG -0.00 -0.08 -0.59 -0.04 1.64 0.92 1pkfA1 LEU 313 HD13 0.10 0.02 -0.14 -0.04 0.93 0.87 1pkfA1 LEU 313 HD23 -0.22 0.01 -0.14 -0.04 0.89 0.49 1pkfA1 GLU 314 H -0.01 0.14 0.18 -0.55 8.60 8.37 1pkfA1 GLU 314 HA -0.04 0.38 0.93 -0.75 4.29 4.80 1pkfA1 GLU 314 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 1pkfA1 GLU 314 HB3 -0.04 -0.03 -0.03 -0.04 1.99 1.85 1pkfA1 GLU 314 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.21 1pkfA1 GLU 314 HG3 -0.04 -0.08 -0.10 -0.04 2.34 2.07 1pkfA1 TYR 315 H -0.05 0.43 0.26 -0.55 8.29 8.38 1pkfA1 TYR 315 HA -0.05 0.08 0.71 -0.75 4.56 4.54 1pkfA1 TYR 315 HB2 -0.03 0.04 -0.35 -0.04 3.06 2.67 1pkfA1 TYR 315 HB3 -0.14 0.01 -0.01 -0.04 2.98 2.80 1pkfA1 TYR 315 HD2 0.02 0.04 -0.15 -0.04 7.15 7.01 1pkfA1 TYR 315 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.79 1pkfA1 CYS 316 H -0.26 0.18 0.10 -0.55 8.50 7.97 1pkfA1 CYS 316 HA -0.09 0.04 0.31 -0.75 4.58 4.09 1pkfA1 CYS 316 HB2 0.04 0.18 -0.08 -0.04 2.97 3.07 1pkfA1 CYS 316 HB3 0.01 0.02 0.16 -0.04 2.97 3.12 1pkfA1 GLY 317 H -0.07 -0.05 -0.36 -0.55 8.43 7.40 1pkfA1 GLY 317 HA2 -0.04 -0.03 0.21 -0.51 4.01 3.64 1pkfA1 GLY 317 HA3 -0.02 0.20 0.56 -0.51 4.01 4.23 1pkfA1 ALA 318 H -0.12 0.04 -0.13 -0.55 8.40 7.64 1pkfA1 ALA 318 HA -0.10 0.21 0.94 -0.75 4.34 4.63 1pkfA1 ALA 318 HB3 -0.70 0.06 -0.12 -0.04 1.41 0.61 1pkfA1 SER 319 H -0.03 0.21 0.08 -0.55 8.46 8.17 1pkfA1 SER 319 HA -0.05 0.19 0.84 -0.75 4.49 4.71 1pkfA1 SER 319 HB2 0.07 0.00 0.18 -0.04 3.95 4.17 1pkfA1 SER 319 HB3 0.03 0.02 0.00 -0.04 3.93 3.94 1pkfA1 ILE 320 H -0.12 0.61 0.27 -0.55 8.25 8.46 1pkfA1 ILE 320 HA 0.18 0.05 0.63 -0.75 4.18 4.28 1pkfA1 ILE 320 HB -0.09 0.05 0.08 -0.04 1.89 1.88 1pkfA1 ILE 320 HG12 -1.36 -0.00 -0.13 -0.04 1.49 -0.05 1pkfA1 ILE 320 HG13 -0.58 -0.04 -0.21 -0.04 1.21 0.34 1pkfA1 ILE 320 HG23 0.12 0.02 -0.13 -0.04 0.93 0.90 1pkfA1 ILE 320 HD13 -0.25 0.01 -0.12 -0.04 0.88 0.47 1pkfA1 LYS 321 H 0.26 0.14 0.18 -0.55 8.42 8.45 1pkfA1 LYS 321 HA 0.06 0.04 0.78 -0.75 4.32 4.45 1pkfA1 LYS 321 HB2 0.14 0.02 0.06 -0.04 1.87 2.05 1pkfA1 LYS 321 HB3 0.08 0.04 0.09 -0.04 1.79 1.96 1pkfA1 LYS 321 HG2 0.14 0.07 -0.01 -0.04 1.46 1.63 1pkfA1 LYS 321 HG3 0.08 0.01 0.02 -0.04 1.46 1.53 1pkfA1 LYS 321 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 1pkfA1 LYS 321 HD3 0.06 0.01 -0.24 -0.04 1.68 1.47 1pkfA1 LYS 321 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 1pkfA1 LYS 321 HE3 0.07 0.05 -0.09 -0.04 2.99 2.97 1pkfA1 LYS 322 H 0.04 0.01 0.04 -0.55 8.42 7.96 1pkfA1 LYS 322 HA 0.03 0.14 0.22 -0.75 4.32 3.96 1pkfA1 LYS 322 HB2 0.01 -0.22 0.09 -0.04 1.87 1.71 1pkfA1 LYS 322 HB3 0.03 -0.02 0.06 -0.04 1.79 1.81 1pkfA1 LYS 322 HG2 0.03 0.11 -0.24 -0.04 1.46 1.32 1pkfA1 LYS 322 HG3 0.01 0.16 -0.57 -0.04 1.46 1.01 1pkfA1 LYS 322 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1pkfA1 LYS 322 HD3 0.01 -0.10 0.00 -0.04 1.68 1.55 1pkfA1 LYS 322 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1pkfA1 LYS 322 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1pkfA1 GLY 323 H 0.10 0.87 0.25 -0.55 8.43 9.11 1pkfA1 GLY 323 HA2 0.17 0.36 0.39 -0.51 4.01 4.42 1pkfA1 GLY 323 HA3 0.11 0.03 0.60 -0.51 4.01 4.25 1pkfA1 GLU 324 H 0.21 0.37 -0.26 -0.55 8.60 8.38 1pkfA1 GLU 324 HA 0.38 0.06 0.64 -0.75 4.29 4.61 1pkfA1 GLU 324 HB2 0.32 0.17 0.15 -0.04 2.09 2.69 1pkfA1 GLU 324 HB3 0.48 0.03 0.03 -0.04 1.99 2.50 1pkfA1 GLU 324 HG2 0.25 0.04 0.01 -0.04 2.34 2.60 1pkfA1 GLU 324 HG3 0.23 0.02 -0.07 -0.04 2.34 2.47 1pkfA1 MET 325 H 0.34 0.19 0.33 -0.55 8.47 8.78 1pkfA1 MET 325 HA -0.26 0.20 0.61 -0.75 4.52 4.31 1pkfA1 MET 325 HB2 -0.25 -0.02 0.15 -0.04 2.15 1.98 1pkfA1 MET 325 HB3 -0.02 0.10 0.20 -0.04 2.03 2.27 1pkfA1 MET 325 HG2 -0.57 -0.07 -0.21 -0.04 2.63 1.74 1pkfA1 MET 325 HG3 -1.12 0.06 0.06 -0.04 2.56 1.51 1pkfA1 MET 325 HE3 -0.13 0.06 -0.01 -0.04 2.10 1.97 1pkfA1 VAL 326 H -0.50 0.90 0.44 -0.55 8.24 8.53 1pkfA1 VAL 326 HA -0.01 0.22 0.90 -0.75 4.13 4.49 1pkfA1 VAL 326 HB -0.33 -0.05 -0.02 -0.04 2.12 1.67 1pkfA1 VAL 326 HG13 -0.24 -0.01 -0.24 -0.04 0.97 0.44 1pkfA1 VAL 326 HG23 0.13 0.00 -0.27 -0.04 0.95 0.77 1pkfA1 PHE 327 H 0.05 0.82 0.32 -0.55 8.34 8.97 1pkfA1 PHE 327 HA -0.26 0.32 0.99 -0.75 4.62 4.92 1pkfA1 PHE 327 HB2 -0.11 0.05 0.07 -0.04 3.15 3.13 1pkfA1 PHE 327 HB3 -0.15 -0.05 -0.27 -0.04 3.06 2.55 1pkfA1 PHE 327 HD2 -0.01 0.00 -0.26 -0.04 7.28 6.97 1pkfA1 PHE 327 HE2 0.02 0.06 -0.14 -0.04 7.38 7.27 1pkfA1 PHE 327 HZ 0.06 0.00 -0.09 -0.04 7.32 7.25 1pkfA1 LEU 328 H -0.17 0.68 0.26 -0.55 8.37 8.60 1pkfA1 LEU 328 HA -0.18 0.08 0.83 -0.75 4.35 4.33 1pkfA1 LEU 328 HB2 -0.26 -0.12 0.17 -0.04 1.64 1.39 1pkfA1 LEU 328 HB3 -0.28 -0.01 0.00 -0.04 1.64 1.31 1pkfA1 LEU 328 HG -0.49 0.11 -0.14 -0.04 1.64 1.08 1pkfA1 LEU 328 HD13 -1.06 0.03 -0.11 -0.04 0.93 -0.25 1pkfA1 LEU 328 HD23 -0.46 -0.02 -0.35 -0.04 0.89 0.02 1pkfA1 LEU 329 H -0.10 0.60 0.18 -0.55 8.37 8.50 1pkfA1 LEU 329 HA -0.06 0.45 0.50 -0.75 4.35 4.48 1pkfA1 LEU 329 HB2 -0.18 -0.01 -0.01 -0.04 1.64 1.40 1pkfA1 LEU 329 HB3 -0.08 -0.03 0.24 -0.04 1.64 1.73 1pkfA1 LEU 329 HG -0.06 -0.16 -0.03 -0.04 1.64 1.34 1pkfA1 LEU 329 HD13 -0.15 0.12 -0.00 -0.04 0.93 0.85 1pkfA1 LEU 329 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.59 1pkfA1 ILE 330 H -0.00 0.43 0.40 -0.55 8.25 8.52 1pkfA1 ILE 330 HA 0.03 -0.06 0.05 -0.75 4.18 3.44 1pkfA1 ILE 330 HB 0.03 0.04 0.08 -0.04 1.89 1.99 1pkfA1 ILE 330 HG12 0.12 0.04 -0.09 -0.04 1.49 1.51 1pkfA1 ILE 330 HG13 0.05 -0.08 -0.11 -0.04 1.21 1.03 1pkfA1 ILE 330 HG23 0.04 -0.00 -0.25 -0.04 0.93 0.67 1pkfA1 ILE 330 HD13 0.05 0.08 0.09 -0.04 0.88 1.05 1pkfA1 PRO 331 HA 0.09 0.08 0.38 -0.51 4.44 4.49 1pkfA1 PRO 331 HB2 -0.05 0.02 -0.11 -0.04 2.28 2.10 1pkfA1 PRO 331 HB3 0.02 0.10 0.02 -0.04 2.02 2.12 1pkfA1 PRO 331 HG2 -0.05 0.01 -0.17 -0.04 2.03 1.78 1pkfA1 PRO 331 HG3 -0.05 0.34 -0.22 -0.04 2.03 2.06 1pkfA1 PRO 331 HD2 -0.01 0.17 -0.26 -0.04 3.68 3.54 1pkfA1 PRO 331 HD3 0.01 -0.00 -0.12 -0.04 3.65 3.50 1pkfA1 SER 332 H 0.03 0.32 -0.50 -0.55 8.46 7.76 1pkfA1 SER 332 HA 0.10 0.10 0.54 -0.75 4.49 4.49 1pkfA1 SER 332 HB2 0.00 -0.07 0.02 -0.04 3.95 3.86 1pkfA1 SER 332 HB3 0.01 0.13 0.15 -0.04 3.93 4.18 1pkfA1 ALA 333 H 0.05 0.59 0.02 -0.55 8.40 8.50 1pkfA1 ALA 333 HA 0.13 -0.09 0.36 -0.75 4.34 3.99 1pkfA1 ALA 333 HB3 0.03 -0.00 -0.14 -0.04 1.41 1.26 1pkfA1 LEU 334 H 0.10 0.40 -0.58 -0.55 8.37 7.75 1pkfA1 LEU 334 HA 0.27 -0.01 0.45 -0.75 4.35 4.30 1pkfA1 LEU 334 HB2 0.01 0.13 0.04 -0.04 1.64 1.79 1pkfA1 LEU 334 HB3 -0.14 0.13 0.21 -0.04 1.64 1.79 1pkfA1 LEU 334 HG 0.09 0.13 -0.02 -0.04 1.64 1.79 1pkfA1 LEU 334 HD13 0.01 -0.05 -0.02 -0.04 0.93 0.83 1pkfA1 LEU 334 HD23 0.24 -0.12 -0.03 -0.04 0.89 0.94 1pkfA1 ARG 335 H 0.09 0.45 -0.44 -0.55 8.46 8.00 1pkfA1 ARG 335 HA -0.02 0.25 0.77 -0.75 4.34 4.59 1pkfA1 ARG 335 HB2 0.06 0.04 0.12 -0.04 1.90 2.07 1pkfA1 ARG 335 HB3 -0.01 -0.16 0.14 -0.04 1.80 1.73 1pkfA1 ARG 335 HG2 -0.15 0.13 -0.12 -0.04 1.67 1.50 1pkfA1 ARG 335 HG3 -0.22 -0.11 0.03 -0.04 1.67 1.33 1pkfA1 ARG 335 HD2 -0.22 -0.21 -0.07 -0.04 3.22 2.68 1pkfA1 ARG 335 HD3 -0.20 0.18 0.10 -0.04 3.22 3.26 1pkfA1 ASP 336 H 0.25 0.32 -0.27 -0.55 8.40 8.15 1pkfA1 ASP 336 HA 0.11 0.03 0.49 -0.75 4.63 4.51 1pkfA1 ASP 336 HB2 0.19 0.14 0.27 -0.04 2.71 3.28 1pkfA1 ASP 336 HB3 0.22 0.05 0.29 -0.04 2.70 3.21 1pkfA1 GLY 337 H 0.08 0.20 0.29 -0.55 8.43 8.45 1pkfA1 GLY 337 HA2 0.09 0.32 0.41 -0.51 4.01 4.31 1pkfA1 GLY 337 HA3 0.05 0.01 0.39 -0.51 4.01 3.96 1pkfA1 THR 338 H 0.04 0.03 -0.24 -0.55 8.28 7.57 1pkfA1 THR 338 HA -0.00 0.17 0.68 -0.75 4.39 4.48 1pkfA1 THR 338 HB 0.03 0.02 0.15 -0.04 4.32 4.47 1pkfA1 THR 338 HG23 0.04 -0.00 0.01 -0.04 1.22 1.22 1pkfA1 VAL 339 H -0.07 0.32 -0.32 -0.55 8.24 7.63 1pkfA1 VAL 339 HA -0.31 0.14 0.82 -0.75 4.13 4.03 1pkfA1 VAL 339 HB -0.53 0.12 0.06 -0.04 2.12 1.74 1pkfA1 VAL 339 HG13 -1.61 -0.00 -0.13 -0.04 0.97 -0.81 1pkfA1 VAL 339 HG23 -0.51 -0.05 -0.17 -0.04 0.95 0.18 1pkfA1 PHE 340 H 0.01 0.43 0.14 -0.55 8.34 8.36 1pkfA1 PHE 340 HA -0.05 0.11 0.88 -0.75 4.62 4.80 1pkfA1 PHE 340 HB2 -0.01 0.01 -0.08 -0.04 3.15 3.04 1pkfA1 PHE 340 HB3 -0.00 0.08 -0.08 -0.04 3.06 3.02 1pkfA1 PHE 340 HD2 -0.02 0.03 -0.06 -0.04 7.28 7.19 1pkfA1 PHE 340 HE2 0.07 -0.07 -0.08 -0.04 7.38 7.27 1pkfA1 PHE 340 HZ 0.12 -0.02 -0.48 -0.04 7.32 6.90 1pkfA1 SER 341 H 0.06 0.11 0.06 -0.55 8.46 8.14 1pkfA1 SER 341 HA 0.03 0.11 0.63 -0.75 4.49 4.51 1pkfA1 SER 341 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 1pkfA1 SER 341 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 1pkfA1 ARG 342 H 0.03 0.10 0.16 -0.55 8.46 8.20 1pkfA1 ARG 342 HA 0.03 -0.01 0.34 -0.75 4.34 3.94 1pkfA1 ARG 342 HB2 0.01 0.19 0.13 -0.04 1.90 2.19 1pkfA1 ARG 342 HB3 0.01 -0.04 0.13 -0.04 1.80 1.86 1pkfA1 ARG 342 HG2 0.01 -0.00 0.02 -0.04 1.67 1.65 1pkfA1 ARG 342 HG3 0.01 -0.02 -0.24 -0.04 1.67 1.38 1pkfA1 ARG 342 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1pkfA1 ARG 342 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1pkfA1 PRO 343 HA 0.09 0.12 0.04 -0.51 4.44 4.18 1pkfA1 PRO 343 HB2 0.05 0.12 -0.07 -0.04 2.28 2.34 1pkfA1 PRO 343 HB3 0.13 0.03 -0.30 -0.04 2.02 1.84 1pkfA1 PRO 343 HG2 0.05 -0.01 0.06 -0.04 2.03 2.08 1pkfA1 PRO 343 HG3 0.07 -0.07 0.08 -0.04 2.03 2.07 1pkfA1 PRO 343 HD2 0.04 -0.03 0.18 -0.04 3.68 3.84 1pkfA1 PRO 343 HD3 0.07 0.28 0.12 -0.04 3.65 4.08 1pkfA1 ASP 344 H 0.05 -0.03 -0.48 -0.55 8.40 7.40 1pkfA1 ASP 344 HA 0.12 0.26 0.53 -0.75 4.63 4.79 1pkfA1 ASP 344 HB2 0.05 -0.06 0.03 -0.04 2.71 2.69 1pkfA1 ASP 344 HB3 0.05 0.00 0.15 -0.04 2.70 2.87 1pkfA1 VAL 345 H 0.06 0.52 -0.29 -0.55 8.24 7.97 1pkfA1 VAL 345 HA -0.07 0.11 0.88 -0.75 4.13 4.29 1pkfA1 VAL 345 HB -0.04 0.13 0.06 -0.04 2.12 2.23 1pkfA1 VAL 345 HG13 -0.09 -0.02 -0.20 -0.04 0.97 0.62 1pkfA1 VAL 345 HG23 -0.00 -0.04 -0.14 -0.04 0.95 0.73 1pkfA1 PHE 346 H -0.41 0.15 0.09 -0.55 8.34 7.62 1pkfA1 PHE 346 HA -0.71 0.14 0.62 -0.75 4.62 3.92 1pkfA1 PHE 346 HB2 -1.47 0.08 0.06 -0.04 3.15 1.79 1pkfA1 PHE 346 HB3 -0.47 -0.05 0.20 -0.04 3.06 2.71 1pkfA1 PHE 346 HD2 -0.19 0.03 -0.04 -0.04 7.28 7.04 1pkfA1 PHE 346 HE2 -0.01 -0.01 -0.34 -0.04 7.38 6.98 1pkfA1 PHE 346 HZ 0.02 0.03 -0.14 -0.04 7.32 7.18 1pkfA1 ASP 347 H -0.32 0.33 0.08 -0.55 8.40 7.94 1pkfA1 ASP 347 HA -0.29 0.11 0.82 -0.75 4.63 4.52 1pkfA1 ASP 347 HB2 -0.13 0.08 -0.17 -0.04 2.71 2.45 1pkfA1 ASP 347 HB3 -0.12 0.10 0.15 -0.04 2.70 2.79 1pkfA1 VAL 348 H -0.43 0.23 0.07 -0.55 8.24 7.55 1pkfA1 VAL 348 HA -0.30 0.12 0.27 -0.75 4.13 3.46 1pkfA1 VAL 348 HB -0.17 0.01 0.09 -0.04 2.12 2.01 1pkfA1 VAL 348 HG13 -0.57 0.03 -0.04 -0.04 0.97 0.34 1pkfA1 VAL 348 HG23 -0.16 0.02 -0.08 -0.04 0.95 0.69 1pkfA1 ARG 349 H -0.14 -0.01 -0.47 -0.55 8.46 7.28 1pkfA1 ARG 349 HA -0.06 0.21 0.88 -0.75 4.34 4.61 1pkfA1 ARG 349 HB2 -0.07 -0.02 -0.06 -0.04 1.90 1.71 1pkfA1 ARG 349 HB3 -0.05 -0.00 0.05 -0.04 1.80 1.77 1pkfA1 ARG 349 HG2 -0.06 0.06 -0.07 -0.04 1.67 1.56 1pkfA1 ARG 349 HG3 -0.09 -0.10 -0.12 -0.04 1.67 1.31 1pkfA1 ARG 349 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.06 1pkfA1 ARG 349 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 1pkfA1 ARG 350 H -0.09 0.36 -0.14 -0.55 8.46 8.04 1pkfA1 ARG 350 HA -0.01 -0.00 0.27 -0.75 4.34 3.84 1pkfA1 ARG 350 HB2 0.03 -0.03 0.10 -0.04 1.90 1.96 1pkfA1 ARG 350 HB3 -0.03 0.00 0.11 -0.04 1.80 1.84 1pkfA1 ARG 350 HG2 -0.04 0.15 -0.03 -0.04 1.67 1.70 1pkfA1 ARG 350 HG3 0.04 -0.12 -0.72 -0.04 1.67 0.82 1pkfA1 ARG 350 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 1pkfA1 ARG 350 HD3 0.15 0.03 -0.08 -0.04 3.22 3.28 1pkfA1 ASP 351 H 0.02 0.12 0.16 -0.55 8.40 8.16 1pkfA1 ASP 351 HA 0.03 0.11 0.78 -0.75 4.63 4.79 1pkfA1 ASP 351 HB2 0.01 0.06 0.14 -0.04 2.71 2.87 1pkfA1 ASP 351 HB3 0.02 0.03 0.21 -0.04 2.70 2.92 1pkfA1 THR 352 H 0.06 0.20 0.14 -0.55 8.28 8.13 1pkfA1 THR 352 HA 0.17 0.22 0.47 -0.75 4.39 4.50 1pkfA1 THR 352 HB 0.09 -0.01 0.02 -0.04 4.32 4.39 1pkfA1 THR 352 HG23 0.04 0.08 -0.18 -0.04 1.22 1.12 1pkfA1 SER 353 H 0.07 0.06 -0.22 -0.55 8.46 7.83 1pkfA1 SER 353 HA 0.07 0.07 0.24 -0.75 4.49 4.12 1pkfA1 SER 353 HB2 0.03 0.05 -0.09 -0.04 3.95 3.90 1pkfA1 SER 353 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 1pkfA1 ALA 354 H 0.14 0.08 -0.48 -0.55 8.40 7.59 1pkfA1 ALA 354 HA 0.11 0.14 0.44 -0.75 4.34 4.27 1pkfA1 ALA 354 HB3 -0.24 -0.00 -0.02 -0.04 1.41 1.11 1pkfA1 SER 355 H 0.27 0.44 -0.30 -0.55 8.46 8.33 1pkfA1 SER 355 HA 0.32 0.00 0.40 -0.75 4.49 4.45 1pkfA1 SER 355 HB2 0.13 0.06 0.12 -0.04 3.95 4.22 1pkfA1 SER 355 HB3 0.14 0.02 0.07 -0.04 3.93 4.12 1pkfA1 LEU 356 H 0.17 0.16 0.12 -0.55 8.37 8.28 1pkfA1 LEU 356 HA -0.01 0.28 0.73 -0.75 4.35 4.60 1pkfA1 LEU 356 HB2 0.05 -0.00 -0.01 -0.04 1.64 1.64 1pkfA1 LEU 356 HB3 -0.05 -0.05 0.07 -0.04 1.64 1.56 1pkfA1 LEU 356 HG 0.04 0.17 -0.05 -0.04 1.64 1.77 1pkfA1 LEU 356 HD13 -0.43 -0.02 -0.10 -0.04 0.93 0.34 1pkfA1 LEU 356 HD23 -0.17 0.01 -0.09 -0.04 0.89 0.60 1pkfA1 ALA 357 H 0.03 0.14 -0.36 -0.55 8.40 7.67 1pkfA1 ALA 357 HA -0.06 0.07 0.10 -0.75 4.34 3.70 1pkfA1 ALA 357 HB3 -0.17 0.03 -0.05 -0.04 1.41 1.18 1pkfA1 TYR 358 H 0.09 0.15 -0.41 -0.55 8.29 7.57 1pkfA1 TYR 358 HA 0.02 0.17 0.83 -0.75 4.56 4.82 1pkfA1 TYR 358 HB2 -0.01 0.08 -0.00 -0.04 3.06 3.09 1pkfA1 TYR 358 HB3 0.00 -0.06 0.17 -0.04 2.98 3.05 1pkfA1 TYR 358 HD2 0.02 0.01 -0.07 -0.04 7.15 7.07 1pkfA1 TYR 358 HE2 0.03 -0.00 -0.10 -0.04 6.85 6.73 1pkfA1 GLY 359 H -0.08 0.54 -0.33 -0.55 8.43 8.01 1pkfA1 GLY 359 HA2 -0.60 0.06 0.28 -0.51 4.01 3.24 1pkfA1 GLY 359 HA3 -0.13 0.11 0.57 -0.51 4.01 4.05 1pkfA1 ARG 360 H -0.73 0.31 0.12 -0.55 8.46 7.61 1pkfA1 ARG 360 HA -0.15 0.11 0.55 -0.75 4.34 4.10 1pkfA1 ARG 360 HB2 -0.56 -0.02 -0.05 -0.04 1.90 1.23 1pkfA1 ARG 360 HB3 -0.12 -0.01 -0.08 -0.04 1.80 1.55 1pkfA1 ARG 360 HG2 -0.35 0.05 -0.45 -0.04 1.67 0.88 1pkfA1 ARG 360 HG3 -0.18 -0.02 -0.08 -0.04 1.67 1.34 1pkfA1 ARG 360 HD2 -0.04 -0.08 0.02 -0.04 3.22 3.08 1pkfA1 ARG 360 HD3 -0.08 0.06 0.14 -0.04 3.22 3.30 1pkfA1 GLY 361 H -0.01 0.13 0.09 -0.55 8.43 8.10 1pkfA1 GLY 361 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 1pkfA1 GLY 361 HA3 0.09 0.30 0.63 -0.51 4.01 4.51 1pkfA1 PRO 362 HA 0.06 0.07 0.46 -0.51 4.44 4.53 1pkfA1 PRO 362 HB2 0.00 0.07 0.03 -0.04 2.28 2.33 1pkfA1 PRO 362 HB3 0.11 0.01 0.09 -0.04 2.02 2.19 1pkfA1 PRO 362 HG2 0.09 0.06 0.10 -0.04 2.03 2.24 1pkfA1 PRO 362 HG3 0.07 -0.00 0.09 -0.04 2.03 2.15 1pkfA1 PRO 362 HD2 0.14 0.27 0.24 -0.04 3.68 4.28 1pkfA1 PRO 362 HD3 0.08 0.07 0.21 -0.04 3.65 3.97 1pkfA1 HIS 363 H 0.22 0.17 -0.47 -0.55 8.41 7.78 1pkfA1 HIS 363 HA 0.25 0.18 0.49 -0.75 4.63 4.80 1pkfA1 HIS 363 HB2 0.13 0.05 -0.01 -0.04 3.26 3.38 1pkfA1 HIS 363 HB3 0.22 -0.03 0.07 -0.04 3.20 3.41 1pkfA1 HIS 363 HD2 0.26 -0.07 -0.10 -0.04 6.97 7.02 1pkfA1 HIS 363 HE1 -0.28 -0.05 -0.00 -0.04 7.75 7.37 1pkfA1 VAL 364 H 0.10 0.29 -0.62 -0.55 8.24 7.45 1pkfA1 VAL 364 HA 0.04 0.01 0.25 -0.75 4.13 3.68 1pkfA1 VAL 364 HB 0.00 -0.09 -0.15 -0.04 2.12 1.84 1pkfA1 VAL 364 HG13 0.02 0.00 -0.16 -0.04 0.97 0.80 1pkfA1 VAL 364 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 1pkfA1 CYS 365 H 0.10 0.61 0.25 -0.55 8.50 8.91 1pkfA1 CYS 365 HA 0.07 0.11 0.31 -0.75 4.58 4.32 1pkfA1 CYS 365 HB2 0.19 0.10 0.14 -0.04 2.97 3.36 1pkfA1 CYS 365 HB3 0.19 -0.03 0.19 -0.04 2.97 3.28 1pkfA1 PRO 366 HA -0.11 0.14 0.57 -0.51 4.44 4.53 1pkfA1 PRO 366 HB2 -0.73 -0.01 -0.00 -0.04 2.28 1.50 1pkfA1 PRO 366 HB3 -0.21 0.08 0.08 -0.04 2.02 1.93 1pkfA1 PRO 366 HG2 -0.32 -0.04 0.05 -0.04 2.03 1.68 1pkfA1 PRO 366 HG3 -0.18 0.06 0.04 -0.04 2.03 1.91 1pkfA1 PRO 366 HD2 -0.04 0.00 0.19 -0.04 3.68 3.79 1pkfA1 PRO 366 HD3 -0.01 0.38 0.12 -0.04 3.65 4.10 1pkfA1 GLY 367 H -0.11 0.15 -0.18 -0.55 8.43 7.74 1pkfA1 GLY 367 HA2 0.01 0.14 0.31 -0.51 4.01 3.96 1pkfA1 GLY 367 HA3 -0.03 0.05 0.27 -0.51 4.01 3.79 1pkfA1 VAL 368 H -0.09 0.40 -0.57 -0.55 8.24 7.44 1pkfA1 VAL 368 HA -0.34 0.02 0.23 -0.75 4.13 3.29 1pkfA1 VAL 368 HB -0.51 0.08 0.04 -0.04 2.12 1.69 1pkfA1 VAL 368 HG13 -0.14 0.05 -0.02 -0.04 0.97 0.82 1pkfA1 VAL 368 HG23 -0.94 -0.01 -0.12 -0.04 0.95 -0.15 1pkfA1 SER 369 H -0.04 0.30 -0.10 -0.55 8.46 8.07 1pkfA1 SER 369 HA -0.05 0.04 0.43 -0.75 4.49 4.16 1pkfA1 SER 369 HB2 0.04 0.31 -0.02 -0.04 3.95 4.24 1pkfA1 SER 369 HB3 0.00 -0.05 -0.05 -0.04 3.93 3.79 1pkfA1 LEU 370 H 0.08 0.19 -0.31 -0.55 8.37 7.78 1pkfA1 LEU 370 HA 0.04 0.04 0.46 -0.75 4.35 4.13 1pkfA1 LEU 370 HB2 0.16 0.04 0.07 -0.04 1.64 1.86 1pkfA1 LEU 370 HB3 0.13 0.11 0.12 -0.04 1.64 1.96 1pkfA1 LEU 370 HG 0.06 -0.02 -0.15 -0.04 1.64 1.49 1pkfA1 LEU 370 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1pkfA1 LEU 370 HD23 0.12 0.01 -0.06 -0.04 0.89 0.92 1pkfA1 ALA 371 H 0.03 0.67 -0.04 -0.55 8.40 8.52 1pkfA1 ALA 371 HA 0.05 0.00 0.36 -0.75 4.34 3.99 1pkfA1 ALA 371 HB3 0.12 0.02 0.02 -0.04 1.41 1.52 1pkfA1 ARG 372 H -0.01 0.55 -0.18 -0.55 8.46 8.27 1pkfA1 ARG 372 HA 0.06 0.01 0.37 -0.75 4.34 4.03 1pkfA1 ARG 372 HB2 -0.02 0.08 0.13 -0.04 1.90 2.06 1pkfA1 ARG 372 HB3 0.02 -0.05 -0.02 -0.04 1.80 1.70 1pkfA1 ARG 372 HG2 0.05 -0.02 -0.02 -0.04 1.67 1.63 1pkfA1 ARG 372 HG3 -0.08 0.09 0.02 -0.04 1.67 1.66 1pkfA1 ARG 372 HD2 -0.09 -0.02 -0.09 -0.04 3.22 2.98 1pkfA1 ARG 372 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1pkfA1 LEU 373 H 0.01 0.54 -0.16 -0.55 8.37 8.21 1pkfA1 LEU 373 HA 0.02 -0.00 0.44 -0.75 4.35 4.06 1pkfA1 LEU 373 HB2 0.01 0.02 0.09 -0.04 1.64 1.73 1pkfA1 LEU 373 HB3 0.01 0.09 0.15 -0.04 1.64 1.85 1pkfA1 LEU 373 HG 0.01 -0.03 -0.30 -0.04 1.64 1.28 1pkfA1 LEU 373 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1pkfA1 LEU 373 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 1pkfA1 GLU 374 H 0.02 0.65 -0.07 -0.55 8.60 8.66 1pkfA1 GLU 374 HA 0.00 -0.01 0.38 -0.75 4.29 3.91 1pkfA1 GLU 374 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 1pkfA1 GLU 374 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.83 1pkfA1 GLU 374 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.22 1pkfA1 GLU 374 HG3 0.01 0.26 0.08 -0.04 2.34 2.65 1pkfA1 ALA 375 H 0.04 0.54 -0.22 -0.55 8.40 8.22 1pkfA1 ALA 375 HA 0.04 0.00 0.42 -0.75 4.34 4.05 1pkfA1 ALA 375 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1pkfA1 GLU 376 H 0.05 0.69 -0.04 -0.55 8.60 8.76 1pkfA1 GLU 376 HA 0.08 -0.01 0.45 -0.75 4.29 4.06 1pkfA1 GLU 376 HB2 0.05 0.02 0.10 -0.04 2.09 2.21 1pkfA1 GLU 376 HB3 0.04 0.10 0.18 -0.04 1.99 2.27 1pkfA1 GLU 376 HG2 0.04 0.01 -0.16 -0.04 2.34 2.19 1pkfA1 GLU 376 HG3 0.05 -0.04 0.01 -0.04 2.34 2.32 1pkfA1 ILE 377 H 0.04 0.62 -0.16 -0.55 8.25 8.20 1pkfA1 ILE 377 HA 0.05 0.00 0.37 -0.75 4.18 3.85 1pkfA1 ILE 377 HB 0.02 0.11 0.12 -0.04 1.89 2.10 1pkfA1 ILE 377 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 1pkfA1 ILE 377 HG13 0.03 0.05 0.07 -0.04 1.21 1.31 1pkfA1 ILE 377 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.71 1pkfA1 ILE 377 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1pkfA1 ALA 378 H 0.04 0.55 -0.11 -0.55 8.40 8.33 1pkfA1 ALA 378 HA 0.11 0.02 0.32 -0.75 4.34 4.03 1pkfA1 ALA 378 HB3 -0.12 -0.02 0.07 -0.04 1.41 1.30 1pkfA1 VAL 379 H 0.12 0.78 0.03 -0.55 8.24 8.62 1pkfA1 VAL 379 HA 0.21 0.04 0.51 -0.75 4.13 4.14 1pkfA1 VAL 379 HB 0.17 0.06 0.06 -0.04 2.12 2.38 1pkfA1 VAL 379 HG13 0.36 -0.01 -0.14 -0.04 0.97 1.13 1pkfA1 VAL 379 HG23 0.16 -0.00 0.07 -0.04 0.95 1.13 1pkfA1 GLY 380 H 0.13 0.52 -0.04 -0.55 8.43 8.49 1pkfA1 GLY 380 HA2 0.15 -0.00 0.45 -0.51 4.01 4.10 1pkfA1 GLY 380 HA3 0.10 0.11 0.33 -0.51 4.01 4.05 1pkfA1 THR 381 H 0.11 0.63 -0.13 -0.55 8.28 8.34 1pkfA1 THR 381 HA 0.06 -0.03 0.33 -0.75 4.39 4.00 1pkfA1 THR 381 HB 0.16 0.10 0.14 -0.04 4.32 4.67 1pkfA1 THR 381 HG23 0.07 -0.03 -0.12 -0.04 1.22 1.11 1pkfA1 ILE 382 H 0.13 0.41 -0.32 -0.55 8.25 7.92 1pkfA1 ILE 382 HA 0.04 0.00 0.20 -0.75 4.18 3.67 1pkfA1 ILE 382 HB -0.07 0.05 0.11 -0.04 1.89 1.94 1pkfA1 ILE 382 HG12 -0.35 0.04 -0.10 -0.04 1.49 1.03 1pkfA1 ILE 382 HG13 -0.23 -0.02 0.04 -0.04 1.21 0.95 1pkfA1 ILE 382 HG23 -0.25 0.03 0.04 -0.04 0.93 0.70 1pkfA1 ILE 382 HD13 -0.61 -0.03 -0.06 -0.04 0.88 0.14 1pkfA1 PHE 383 H 0.15 0.44 -0.18 -0.55 8.34 8.20 1pkfA1 PHE 383 HA 0.07 0.16 0.45 -0.75 4.62 4.54 1pkfA1 PHE 383 HB2 0.06 0.12 0.10 -0.04 3.15 3.38 1pkfA1 PHE 383 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.03 1pkfA1 PHE 383 HD2 0.07 0.09 -0.00 -0.04 7.28 7.40 1pkfA1 PHE 383 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.33 1pkfA1 PHE 383 HZ 0.05 0.04 -0.04 -0.04 7.32 7.33 1pkfA1 ARG 384 H 0.11 0.47 -0.21 -0.55 8.46 8.28 1pkfA1 ARG 384 HA 0.05 0.07 0.56 -0.75 4.34 4.26 1pkfA1 ARG 384 HB2 0.03 0.10 0.12 -0.04 1.90 2.11 1pkfA1 ARG 384 HB3 -0.01 -0.07 -0.05 -0.04 1.80 1.63 1pkfA1 ARG 384 HG2 0.03 -0.01 0.04 -0.04 1.67 1.69 1pkfA1 ARG 384 HG3 0.06 0.06 -0.00 -0.04 1.67 1.75 1pkfA1 ARG 384 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1pkfA1 ARG 384 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 1pkfA1 ARG 385 H -0.07 0.52 -0.08 -0.55 8.46 8.28 1pkfA1 ARG 385 HA -0.28 0.07 0.62 -0.75 4.34 3.99 1pkfA1 ARG 385 HB2 -0.32 0.09 0.05 -0.04 1.90 1.68 1pkfA1 ARG 385 HB3 -0.75 -0.06 0.07 -0.04 1.80 1.01 1pkfA1 ARG 385 HG2 -0.16 -0.04 -0.02 -0.04 1.67 1.41 1pkfA1 ARG 385 HG3 -0.09 0.06 0.02 -0.04 1.67 1.62 1pkfA1 ARG 385 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 1pkfA1 ARG 385 HD3 -0.14 -0.03 -0.01 -0.04 3.22 3.00 1pkfA1 PHE 386 H -0.03 0.30 -0.37 -0.55 8.34 7.69 1pkfA1 PHE 386 HA -0.05 0.10 0.62 -0.75 4.62 4.53 1pkfA1 PHE 386 HB2 -0.18 0.10 0.20 -0.04 3.15 3.22 1pkfA1 PHE 386 HB3 -0.12 -0.02 0.12 -0.04 3.06 3.00 1pkfA1 PHE 386 HD2 -0.18 0.04 -0.04 -0.04 7.28 7.06 1pkfA1 PHE 386 HE2 -0.18 -0.03 -0.03 -0.04 7.38 7.09 1pkfA1 PHE 386 HZ -0.16 -0.02 -0.03 -0.04 7.32 7.07 1pkfA1 PRO 387 HA 0.20 0.17 0.44 -0.51 4.44 4.75 1pkfA1 PRO 387 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.23 1pkfA1 PRO 387 HB3 0.05 0.09 0.14 -0.04 2.02 2.26 1pkfA1 PRO 387 HG2 0.03 -0.06 0.03 -0.04 2.03 1.99 1pkfA1 PRO 387 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1pkfA1 PRO 387 HD2 -0.03 0.12 -0.15 -0.04 3.68 3.58 1pkfA1 PRO 387 HD3 -0.03 0.30 -0.31 -0.04 3.65 3.57 1pkfA1 GLU 388 H 0.09 0.09 -0.26 -0.55 8.60 7.98 1pkfA1 GLU 388 HA 0.08 0.18 0.88 -0.75 4.29 4.67 1pkfA1 GLU 388 HB2 0.05 -0.06 0.08 -0.04 2.09 2.12 1pkfA1 GLU 388 HB3 0.05 0.03 0.15 -0.04 1.99 2.18 1pkfA1 GLU 388 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 1pkfA1 GLU 388 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 1pkfA1 MET 389 H 0.13 0.33 -0.22 -0.55 8.47 8.16 1pkfA1 MET 389 HA 0.01 0.27 0.62 -0.75 4.52 4.67 1pkfA1 MET 389 HB2 -0.00 0.24 0.19 -0.04 2.15 2.54 1pkfA1 MET 389 HB3 0.10 -0.06 0.01 -0.04 2.03 2.04 1pkfA1 MET 389 HG2 -0.03 -0.09 -0.21 -0.04 2.63 2.26 1pkfA1 MET 389 HG3 -0.12 -0.06 -0.13 -0.04 2.56 2.20 1pkfA1 MET 389 HE3 -0.38 -0.01 -0.12 -0.04 2.10 1.54 1pkfA1 LYS 390 H 0.01 0.41 0.35 -0.55 8.42 8.64 1pkfA1 LYS 390 HA 0.06 0.16 0.88 -0.75 4.32 4.67 1pkfA1 LYS 390 HB2 0.03 0.16 -0.03 -0.04 1.87 1.99 1pkfA1 LYS 390 HB3 0.02 -0.09 -0.05 -0.04 1.79 1.63 1pkfA1 LYS 390 HG2 0.03 -0.04 0.08 -0.04 1.46 1.49 1pkfA1 LYS 390 HG3 0.04 0.09 0.07 -0.04 1.46 1.62 1pkfA1 LYS 390 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1pkfA1 LYS 390 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1pkfA1 LYS 390 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1pkfA1 LYS 390 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1pkfA1 LEU 391 H 0.04 0.20 0.13 -0.55 8.37 8.19 1pkfA1 LEU 391 HA 0.01 0.02 0.58 -0.75 4.35 4.22 1pkfA1 LEU 391 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1pkfA1 LEU 391 HB3 0.02 0.00 0.10 -0.04 1.64 1.72 1pkfA1 LEU 391 HG 0.01 -0.06 -0.16 -0.04 1.64 1.38 1pkfA1 LEU 391 HD13 -0.00 0.03 0.04 -0.04 0.93 0.96 1pkfA1 LEU 391 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1pkfA1 LYS 392 H 0.00 0.48 0.47 -0.55 8.42 8.81 1pkfA1 LYS 392 HA 0.00 0.14 0.64 -0.75 4.32 4.35 1pkfA1 LYS 392 HB2 0.00 -0.02 -0.15 -0.04 1.87 1.66 1pkfA1 LYS 392 HB3 -0.00 -0.03 -0.18 -0.04 1.79 1.53 1pkfA1 LYS 392 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.28 1pkfA1 LYS 392 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1pkfA1 LYS 392 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.59 1pkfA1 LYS 392 HD3 -0.00 0.01 -0.14 -0.04 1.68 1.51 1pkfA1 LYS 392 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1pkfA1 LYS 392 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1pkfA1 GLU 393 H -0.00 0.31 0.07 -0.55 8.60 8.43 1pkfA1 GLU 393 HA 0.00 0.09 0.37 -0.75 4.29 4.00 1pkfA1 GLU 393 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 1pkfA1 GLU 393 HB3 -0.00 0.16 0.02 -0.04 1.99 2.13 1pkfA1 GLU 393 HG2 -0.01 -0.08 -0.15 -0.04 2.34 2.06 1pkfA1 GLU 393 HG3 -0.02 0.07 -0.19 -0.04 2.34 2.16 1pkfA1 THR 394 H 0.00 0.09 0.11 -0.55 8.28 7.94 1pkfA1 THR 394 HA 0.01 0.11 0.46 -0.75 4.39 4.22 1pkfA1 THR 394 HB 0.02 -0.04 0.06 -0.04 4.32 4.31 1pkfA1 THR 394 HG23 0.04 0.04 0.04 -0.04 1.22 1.30 1pkfA1 PRO 395 HA -0.12 0.06 0.62 -0.51 4.44 4.49 1pkfA1 PRO 395 HB2 -0.18 0.00 -0.03 -0.04 2.28 2.03 1pkfA1 PRO 395 HB3 -0.32 0.01 0.13 -0.04 2.02 1.80 1pkfA1 PRO 395 HG2 0.05 0.09 0.10 -0.04 2.03 2.22 1pkfA1 PRO 395 HG3 -0.06 0.03 0.14 -0.04 2.03 2.10 1pkfA1 PRO 395 HD2 0.06 0.08 0.24 -0.04 3.68 4.01 1pkfA1 PRO 395 HD3 0.00 0.18 0.27 -0.04 3.65 4.06 1pkfA1 VAL 396 H -0.16 0.24 0.31 -0.55 8.24 8.09 1pkfA1 VAL 396 HA 0.01 0.18 0.88 -0.75 4.13 4.44 1pkfA1 VAL 396 HB -0.07 -0.21 0.19 -0.04 2.12 1.99 1pkfA1 VAL 396 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.89 1pkfA1 VAL 396 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 1pkfA1 PHE 397 H 0.18 0.18 0.18 -0.55 8.34 8.33 1pkfA1 PHE 397 HA -0.07 0.26 1.02 -0.75 4.62 5.07 1pkfA1 PHE 397 HB2 -0.11 -0.09 0.03 -0.04 3.15 2.93 1pkfA1 PHE 397 HB3 -0.12 0.05 -0.06 -0.04 3.06 2.89 1pkfA1 PHE 397 HD2 -0.07 0.02 -0.37 -0.04 7.28 6.82 1pkfA1 PHE 397 HE2 -0.17 0.07 -0.11 -0.04 7.38 7.13 1pkfA1 PHE 397 HZ -0.37 0.04 -0.05 -0.04 7.32 6.89 1pkfA1 GLY 398 H 0.05 0.40 0.17 -0.55 8.43 8.50 1pkfA1 GLY 398 HA2 -0.23 0.20 0.85 -0.51 4.01 4.33 1pkfA1 GLY 398 HA3 -0.00 -0.09 0.34 -0.51 4.01 3.75 1pkfA1 TYR 399 H 0.17 0.08 0.12 -0.55 8.29 8.11 1pkfA1 TYR 399 HA 0.21 0.32 0.89 -0.75 4.56 5.22 1pkfA1 TYR 399 HB2 0.09 -0.06 0.06 -0.04 3.06 3.12 1pkfA1 TYR 399 HB3 0.16 0.06 0.15 -0.04 2.98 3.31 1pkfA1 TYR 399 HD2 0.15 0.01 -0.02 -0.04 7.15 7.24 1pkfA1 TYR 399 HE2 0.07 0.06 -0.12 -0.04 6.85 6.81 1pkfA1 HIS 400 H 0.27 -0.02 0.03 -0.55 8.41 8.15 1pkfA1 HIS 400 HA 0.17 0.03 0.57 -0.75 4.63 4.65 1pkfA1 HIS 400 HB2 0.18 -0.04 0.15 -0.04 3.26 3.52 1pkfA1 HIS 400 HB3 0.18 0.19 0.17 -0.04 3.20 3.69 1pkfA1 HIS 400 HD2 0.31 0.01 0.02 -0.04 6.97 7.26 1pkfA1 HIS 400 HE1 -0.07 0.12 -0.07 -0.04 7.75 7.68 1pkfA1 PRO 401 HA 0.57 0.19 0.38 -0.51 4.44 5.07 1pkfA1 PRO 401 HB2 0.15 0.03 -0.11 -0.04 2.28 2.31 1pkfA1 PRO 401 HB3 0.08 0.10 -0.10 -0.04 2.02 2.06 1pkfA1 PRO 401 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 1pkfA1 PRO 401 HG3 -0.07 0.03 0.10 -0.04 2.03 2.05 1pkfA1 PRO 401 HD2 -0.85 0.01 0.28 -0.04 3.68 3.08 1pkfA1 PRO 401 HD3 -0.10 0.02 0.36 -0.04 3.65 3.88 1pkfA1 ALA 402 H 0.68 -0.03 -0.22 -0.55 8.40 8.29 1pkfA1 ALA 402 HA -0.02 0.23 0.97 -0.75 4.34 4.77 1pkfA1 ALA 402 HB3 -0.52 0.01 -0.01 -0.04 1.41 0.85 1pkfA1 PHE 403 H 0.10 0.02 -0.11 -0.55 8.34 7.80 1pkfA1 PHE 403 HA -0.08 0.28 1.00 -0.75 4.62 5.06 1pkfA1 PHE 403 HB2 -0.44 -0.14 -0.05 -0.04 3.15 2.47 1pkfA1 PHE 403 HB3 -0.37 0.13 -0.15 -0.04 3.06 2.64 1pkfA1 PHE 403 HD2 -0.54 0.06 -0.16 -0.04 7.28 6.60 1pkfA1 PHE 403 HE2 -0.00 0.02 -0.09 -0.04 7.38 7.27 1pkfA1 PHE 403 HZ 0.04 0.05 -0.05 -0.04 7.32 7.33 1pkfA1 ARG 404 H 0.06 0.78 0.05 -0.55 8.46 8.79 1pkfA1 ARG 404 HA 0.07 0.06 0.66 -0.75 4.34 4.38 1pkfA1 ARG 404 HB2 0.24 0.01 0.13 -0.04 1.90 2.23 1pkfA1 ARG 404 HB3 0.09 0.09 0.06 -0.04 1.80 1.99 1pkfA1 ARG 404 HG2 -0.08 -0.08 -0.04 -0.04 1.67 1.42 1pkfA1 ARG 404 HG3 -0.00 -0.11 -0.43 -0.04 1.67 1.09 1pkfA1 ARG 404 HD2 -0.26 -0.03 -0.05 -0.04 3.22 2.84 1pkfA1 ARG 404 HD3 -0.02 0.24 -0.10 -0.04 3.22 3.30 1pkfA1 ASN 405 H 0.04 0.26 -0.15 -0.55 8.53 8.12 1pkfA1 ASN 405 HA -0.96 0.09 0.14 -0.75 4.76 3.28 1pkfA1 ASN 405 HB2 -0.06 0.07 -0.10 -0.04 2.88 2.75 1pkfA1 ASN 405 HB3 -0.18 -0.01 -0.06 -0.04 2.79 2.51 1pkfA1 ASN 405 HD21 0.16 -0.13 0.02 -0.04 7.03 7.04 1pkfA1 ASN 405 HD22 0.19 0.12 -0.10 -0.04 7.74 7.90 1pkfA1 ILE 406 H -0.16 0.16 0.13 -0.55 8.25 7.83 1pkfA1 ILE 406 HA -0.55 0.20 0.83 -0.75 4.18 3.91 1pkfA1 ILE 406 HB 0.01 -0.07 0.06 -0.04 1.89 1.85 1pkfA1 ILE 406 HG12 -1.59 0.05 -0.14 -0.04 1.49 -0.23 1pkfA1 ILE 406 HG13 0.02 0.10 -0.04 -0.04 1.21 1.25 1pkfA1 ILE 406 HG23 -0.36 -0.04 -0.21 -0.04 0.93 0.28 1pkfA1 ILE 406 HD13 -0.43 -0.00 -0.11 -0.04 0.88 0.30 1pkfA1 GLU 407 H -0.17 0.79 0.33 -0.55 8.60 9.00 1pkfA1 GLU 407 HA 0.04 0.09 0.62 -0.75 4.29 4.29 1pkfA1 GLU 407 HB2 -0.03 0.04 -0.01 -0.04 2.09 2.05 1pkfA1 GLU 407 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 1pkfA1 GLU 407 HG2 0.06 -0.04 -0.17 -0.04 2.34 2.14 1pkfA1 GLU 407 HG3 -0.01 0.07 -0.22 -0.04 2.34 2.14 1pkfA1 SER 408 H -0.13 0.33 0.19 -0.55 8.46 8.31 1pkfA1 SER 408 HA -0.06 -0.02 0.51 -0.75 4.49 4.16 1pkfA1 SER 408 HB2 -0.06 -0.04 0.01 -0.04 3.95 3.82 1pkfA1 SER 408 HB3 -0.04 0.13 -0.07 -0.04 3.93 3.91 1pkfA1 LEU 409 H -0.07 0.02 -0.04 -0.55 8.37 7.73 1pkfA1 LEU 409 HA -0.08 0.24 0.74 -0.75 4.35 4.50 1pkfA1 LEU 409 HB2 -0.09 0.12 -0.13 -0.04 1.64 1.49 1pkfA1 LEU 409 HB3 -0.04 -0.23 0.10 -0.04 1.64 1.43 1pkfA1 LEU 409 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 1pkfA1 LEU 409 HD13 -0.04 0.05 -0.00 -0.04 0.93 0.89 1pkfA1 LEU 409 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1pkfA1 ASN 410 H -0.04 0.25 0.01 -0.55 8.53 8.20 1pkfA1 ASN 410 HA -0.03 0.17 0.79 -0.75 4.76 4.93 1pkfA1 ASN 410 HB2 -0.02 0.03 0.07 -0.04 2.88 2.91 1pkfA1 ASN 410 HB3 -0.02 0.09 -0.05 -0.04 2.79 2.77 1pkfA1 ASN 410 HD21 -0.06 -0.02 -0.14 -0.04 7.03 6.77 1pkfA1 ASN 410 HD22 -0.05 0.14 -0.31 -0.04 7.74 7.48 1pkfA1 VAL 411 H 0.02 0.65 0.45 -0.55 8.24 8.82 1pkfA1 VAL 411 HA 0.00 -0.02 1.05 -0.75 4.13 4.40 1pkfA1 VAL 411 HB -0.01 0.14 -0.05 -0.04 2.12 2.16 1pkfA1 VAL 411 HG13 0.01 -0.00 -0.30 -0.04 0.97 0.64 1pkfA1 VAL 411 HG23 0.02 0.02 -0.19 -0.04 0.95 0.75 1pkfA1 ILE 412 H -0.01 0.70 0.29 -0.55 8.25 8.68 1pkfA1 ILE 412 HA -0.03 0.19 0.87 -0.75 4.18 4.45 1pkfA1 ILE 412 HB -0.01 0.06 0.16 -0.04 1.89 2.06 1pkfA1 ILE 412 HG12 -0.01 0.06 -0.00 -0.04 1.49 1.50 1pkfA1 ILE 412 HG13 -0.00 -0.08 -0.34 -0.04 1.21 0.74 1pkfA1 ILE 412 HG23 -0.01 0.00 -0.30 -0.04 0.93 0.58 1pkfA1 ILE 412 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 1pkfA1 LEU 413 H -0.16 0.20 0.04 -0.55 8.37 7.90 1pkfA1 LEU 413 HA -0.19 0.05 0.38 -0.75 4.35 3.84 1pkfA1 LEU 413 HB2 -0.46 0.03 0.16 -0.04 1.64 1.34 1pkfA1 LEU 413 HB3 -0.83 0.06 0.03 -0.04 1.64 0.86 1pkfA1 LEU 413 HG -1.06 0.03 -0.02 -0.04 1.64 0.55 1pkfA1 LEU 413 HD13 -0.33 -0.02 -0.17 -0.04 0.93 0.36 1pkfA1 LEU 413 HD23 -1.40 0.03 0.01 -0.04 0.89 -0.52 1pkfA1 LYS 414 H -0.06 0.11 -0.02 -0.55 8.42 7.90 1pkfA1 LYS 414 HA 0.05 0.24 0.79 -0.75 4.32 4.64 1pkfA1 LYS 414 HB2 0.03 -0.02 0.17 -0.04 1.87 2.00 1pkfA1 LYS 414 HB3 0.04 0.02 0.03 -0.04 1.79 1.83 1pkfA1 LYS 414 HG2 0.09 0.01 -0.01 -0.04 1.46 1.51 1pkfA1 LYS 414 HG3 0.24 0.01 -0.17 -0.04 1.46 1.49 1pkfA1 LYS 414 HD2 0.26 0.03 0.01 -0.04 1.69 1.95 1pkfA1 LYS 414 HD3 0.07 -0.01 0.04 -0.04 1.68 1.74 1pkfA1 LYS 414 HE2 0.08 0.06 0.02 -0.04 2.99 3.10 1pkfA1 LYS 414 HE3 0.12 -0.01 0.01 -0.04 2.99 3.08 1pkfA1 PRO 415 HA 0.00 -0.03 0.31 -0.51 4.44 4.21 1pkfA1 PRO 415 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 1pkfA1 PRO 415 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 1pkfA1 PRO 415 HG2 0.02 0.19 0.04 -0.04 2.03 2.24 1pkfA1 PRO 415 HG3 0.01 0.08 -0.09 -0.04 2.03 1.99 1pkfA1 PRO 415 HD2 0.03 0.04 0.09 -0.04 3.68 3.80 1pkfA1 PRO 415 HD3 0.03 0.51 -0.14 -0.04 3.65 4.00 1pkfA1 SER 416 H 0.00 0.08 0.08 -0.55 8.46 8.07 1pkfA1 SER 416 HA 0.01 0.11 0.04 -0.75 4.49 3.90 1pkfA1 SER 416 HB2 0.00 -0.02 0.10 -0.04 3.95 4.00 1pkfA1 SER 416 HB3 0.00 -0.01 0.07 -0.04 3.93 3.96