============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 20.854 -31.104 8.302 -99.200 -91.000 TYR 18 0.840 28.548 -17.465 14.564 -99.200 -91.000 HIS 28 0.900 15.277 -23.411 4.818 -99.200 -91.000 TYR 38 0.840 40.931 -26.563 19.574 -99.200 -91.000 PHE 39 1.000 38.108 -19.322 14.940 -99.200 -91.000 PHE 41 1.000 42.954 -14.489 13.757 -99.200 -91.000 TRP 47 1.040 53.624 -12.996 16.524 -99.200 -91.000 TRP6 47 1.020 53.453 -11.067 17.875 -99.200 -91.000 TRP 52 1.040 57.550 -13.468 20.772 -99.200 -91.000 TRP6 52 1.020 58.140 -12.030 18.992 -99.200 -91.000 PHE 60 1.000 36.111 -18.778 20.007 -99.200 -91.000 HIS 64 0.900 27.109 -20.044 25.643 -99.200 -91.000 TYR 65 0.840 31.565 -18.357 22.593 -99.200 -91.000 HIS 72 0.900 20.547 -28.402 15.436 -99.200 -91.000 PHE 73 1.000 31.065 -27.715 17.182 -99.200 -91.000 HIS 97 0.900 19.816 -36.700 3.604 -99.200 -91.000 TYR 98 0.840 25.098 -33.523 1.849 -99.200 -91.000 TYR 100 0.840 21.087 -26.648 -1.355 -99.200 -91.000 PHE 111 1.000 53.206 -32.038 8.580 -99.200 -91.000 HIS 120 0.900 53.140 -35.439 16.817 -99.200 -91.000 HIS 132 0.900 50.972 -30.071 13.587 -99.200 -91.000 PHE 137 1.000 57.854 -21.219 23.604 -99.200 -91.000 TYR 140 0.840 62.890 -20.382 20.299 -99.200 -91.000 PHE 161 1.000 55.890 -20.450 -0.936 -99.200 -91.000 TYR 165 0.840 60.123 -15.328 2.983 -99.200 -91.000 TYR 167 0.840 58.486 -20.415 14.003 -99.200 -91.000 PHE 187 1.000 67.309 -18.303 12.006 -99.200 -91.000 PHE 189 1.000 62.937 -18.617 4.332 -99.200 -91.000 TYR 195 0.840 61.220 -14.015 -7.456 -99.200 -91.000 HIS 198 0.900 57.020 -17.044 -6.746 -99.200 -91.000 TYR 223 0.840 71.761 -22.192 0.838 -99.200 -91.000 TYR 237 0.840 69.926 -36.812 3.903 -99.200 -91.000 PHE 257 1.000 62.679 -24.438 16.425 -99.200 -91.000 PHE 264 1.000 48.652 -25.279 3.545 -99.200 -91.000 PHE 282 1.000 44.017 -28.206 -2.645 -99.200 -91.000 HIS 288 0.900 27.663 -18.081 -10.159 -99.200 -91.000 TYR 294 0.840 28.141 -35.353 -6.590 -99.200 -91.000 PHE 298 1.000 26.438 -23.749 -3.517 -99.200 -91.000 TYR 323 0.840 38.284 -8.727 0.705 -99.200 -91.000 HIS 334 0.900 22.994 -13.786 -3.118 -99.200 -91.000 TRP 352 1.040 43.762 -15.274 -6.622 -99.200 -91.000 TRP6 352 1.020 45.736 -14.107 -6.026 -99.200 -91.000 PHE 357 1.000 47.418 -6.246 6.851 -99.200 -91.000 PHE 367 1.000 51.273 -10.860 0.492 -99.200 -91.000 PHE 381 1.000 56.768 -6.779 1.627 -99.200 -91.000 TYR 383 0.840 59.058 -3.379 8.787 -99.200 -91.000 TRP 386 1.040 50.830 0.561 7.668 -99.200 -91.000 TRP6 386 1.020 49.237 -0.806 6.576 -99.200 -91.000 HIS 388 0.900 51.875 -4.227 17.064 -99.200 -91.000 PHE 394 1.000 41.111 -9.818 10.362 -99.200 -91.000 TYR 397 0.840 35.683 -7.014 13.153 -99.200 -91.000 PHE 398 1.000 37.709 -14.275 11.548 -99.200 -91.000 PHE 410 1.000 34.137 -11.407 9.688 -99.200 -91.000 TYR 411 0.840 37.288 -8.612 6.097 -99.200 -91.000 PHE 416 1.000 40.219 1.982 7.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kpkA1 MET 1 HA 0.01 -0.11 0.20 -0.75 4.52 3.87 3kpkA1 MET 1 HB2 -0.13 0.09 0.15 -0.04 2.15 2.22 3kpkA1 MET 1 HB3 0.11 -0.18 0.22 -0.04 2.03 2.14 3kpkA1 MET 1 HG2 -0.00 -0.02 0.07 -0.04 2.63 2.63 3kpkA1 MET 1 HG3 0.03 0.01 0.06 -0.04 2.56 2.62 3kpkA1 MET 1 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 3kpkA1 ALA 2 H 0.36 0.13 0.12 -0.55 8.40 8.46 3kpkA1 ALA 2 HA 0.22 -0.04 0.19 -0.75 4.34 3.96 3kpkA1 ALA 2 HB3 0.28 0.01 0.03 -0.04 1.41 1.69 3kpkA1 HIS 3 H 0.27 0.07 0.21 -0.55 8.41 8.42 3kpkA1 HIS 3 HA 0.12 0.32 1.08 -0.75 4.63 5.39 3kpkA1 HIS 3 HB2 0.10 0.09 0.11 -0.04 3.26 3.52 3kpkA1 HIS 3 HB3 0.13 -0.17 0.22 -0.04 3.20 3.35 3kpkA1 HIS 3 HD2 0.06 0.27 -0.09 -0.04 6.97 7.17 3kpkA1 HIS 3 HE1 0.03 -0.08 -0.05 -0.04 7.75 7.60 3kpkA1 VAL 4 H 0.16 0.74 0.32 -0.55 8.24 8.90 3kpkA1 VAL 4 HA 0.03 0.17 1.05 -0.75 4.13 4.63 3kpkA1 VAL 4 HB 0.01 0.01 0.11 -0.04 2.12 2.20 3kpkA1 VAL 4 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.66 3kpkA1 VAL 4 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 3kpkA1 VAL 5 H -0.12 0.68 0.41 -0.55 8.24 8.66 3kpkA1 VAL 5 HA -0.09 0.29 1.11 -0.75 4.13 4.69 3kpkA1 VAL 5 HB -0.22 -0.03 0.15 -0.04 2.12 1.97 3kpkA1 VAL 5 HG13 -0.08 -0.04 -0.28 -0.04 0.97 0.54 3kpkA1 VAL 5 HG23 -0.29 0.01 -0.16 -0.04 0.95 0.46 3kpkA1 ILE 6 H -0.02 0.70 0.37 -0.55 8.25 8.75 3kpkA1 ILE 6 HA -0.03 0.22 1.04 -0.75 4.18 4.65 3kpkA1 ILE 6 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 3kpkA1 ILE 6 HG12 -0.01 -0.04 -0.17 -0.04 1.49 1.22 3kpkA1 ILE 6 HG13 -0.03 0.02 -0.15 -0.04 1.21 1.02 3kpkA1 ILE 6 HG23 0.01 0.03 -0.11 -0.04 0.93 0.81 3kpkA1 ILE 6 HD13 -0.02 0.01 -0.19 -0.04 0.88 0.64 3kpkA1 LEU 7 H -0.04 0.66 0.26 -0.55 8.37 8.71 3kpkA1 LEU 7 HA -0.02 0.19 0.95 -0.75 4.35 4.72 3kpkA1 LEU 7 HB2 -0.08 0.08 0.02 -0.04 1.64 1.62 3kpkA1 LEU 7 HB3 -0.04 -0.19 0.20 -0.04 1.64 1.57 3kpkA1 LEU 7 HG -0.06 0.05 -0.08 -0.04 1.64 1.51 3kpkA1 LEU 7 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 3kpkA1 LEU 7 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 3kpkA1 GLY 8 H 0.01 0.88 0.29 -0.55 8.43 9.06 3kpkA1 GLY 8 HA2 -0.00 -0.14 0.49 -0.51 4.01 3.84 3kpkA1 GLY 8 HA3 -0.01 0.23 0.71 -0.51 4.01 4.44 3kpkA1 ALA 9 H 0.03 0.10 0.06 -0.55 8.40 8.05 3kpkA1 ALA 9 HA 0.07 0.17 0.66 -0.75 4.34 4.48 3kpkA1 ALA 9 HB3 0.09 0.04 -0.00 -0.04 1.41 1.49 3kpkA1 GLY 10 H 0.07 0.12 -0.14 -0.55 8.43 7.94 3kpkA1 GLY 10 HA2 0.03 0.29 0.92 -0.51 4.01 4.74 3kpkA1 GLY 10 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.89 3kpkA1 THR 11 H 0.01 0.13 0.21 -0.55 8.28 8.08 3kpkA1 THR 11 HA 0.32 0.17 0.38 -0.75 4.39 4.50 3kpkA1 THR 11 HB -0.03 -0.08 0.17 -0.04 4.32 4.34 3kpkA1 THR 11 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.07 3kpkA1 GLY 12 H 0.06 -0.02 -0.06 -0.55 8.43 7.86 3kpkA1 GLY 12 HA2 0.10 0.19 0.65 -0.51 4.01 4.44 3kpkA1 GLY 12 HA3 0.06 0.01 0.20 -0.51 4.01 3.77 3kpkA1 GLY 13 H 0.07 -0.12 -0.15 -0.55 8.43 7.69 3kpkA1 GLY 13 HA2 0.04 0.07 0.22 -0.51 4.01 3.83 3kpkA1 GLY 13 HA3 0.05 0.42 0.39 -0.51 4.01 4.36 3kpkA1 MET 14 H 0.14 0.41 -0.15 -0.55 8.47 8.32 3kpkA1 MET 14 HA -0.04 0.04 0.43 -0.75 4.52 4.20 3kpkA1 MET 14 HB2 0.16 0.19 0.03 -0.04 2.15 2.48 3kpkA1 MET 14 HB3 -0.04 0.05 -0.10 -0.04 2.03 1.90 3kpkA1 MET 14 HG2 0.08 -0.19 -0.10 -0.04 2.63 2.38 3kpkA1 MET 14 HG3 0.29 0.02 -0.13 -0.04 2.56 2.70 3kpkA1 MET 14 HE3 -0.32 0.04 -0.05 -0.04 2.10 1.74 3kpkA1 PRO 15 HA 0.24 0.07 0.46 -0.51 4.44 4.70 3kpkA1 PRO 15 HB2 0.18 0.04 -0.05 -0.04 2.28 2.42 3kpkA1 PRO 15 HB3 0.32 -0.00 0.05 -0.04 2.02 2.34 3kpkA1 PRO 15 HG2 0.25 0.15 0.15 -0.04 2.03 2.53 3kpkA1 PRO 15 HG3 0.12 -0.01 0.04 -0.04 2.03 2.14 3kpkA1 PRO 15 HD2 0.17 -0.00 -0.58 -0.04 3.68 3.23 3kpkA1 PRO 15 HD3 0.22 0.09 0.01 -0.04 3.65 3.92 3kpkA1 ALA 16 H 0.08 0.41 -0.44 -0.55 8.40 7.90 3kpkA1 ALA 16 HA 0.05 -0.00 0.27 -0.75 4.34 3.91 3kpkA1 ALA 16 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 3kpkA1 ALA 17 H -0.03 0.47 -0.21 -0.55 8.40 8.09 3kpkA1 ALA 17 HA -0.03 0.01 0.35 -0.75 4.34 3.91 3kpkA1 ALA 17 HB3 -0.16 0.02 0.06 -0.04 1.41 1.28 3kpkA1 TYR 18 H -0.12 0.35 -0.08 -0.55 8.29 7.88 3kpkA1 TYR 18 HA -0.03 0.06 0.44 -0.75 4.56 4.28 3kpkA1 TYR 18 HB2 -0.05 0.06 0.21 -0.04 3.06 3.24 3kpkA1 TYR 18 HB3 -0.07 0.08 0.13 -0.04 2.98 3.07 3kpkA1 TYR 18 HD2 -0.07 -0.00 0.00 -0.04 7.15 7.03 3kpkA1 TYR 18 HE2 -0.09 0.10 -0.04 -0.04 6.85 6.78 3kpkA1 GLU 19 H 0.11 0.63 -0.11 -0.55 8.60 8.68 3kpkA1 GLU 19 HA 0.04 0.11 0.32 -0.75 4.29 4.00 3kpkA1 GLU 19 HB2 0.05 0.00 0.02 -0.04 2.09 2.12 3kpkA1 GLU 19 HB3 0.03 -0.05 -0.10 -0.04 1.99 1.83 3kpkA1 GLU 19 HG2 0.04 0.00 -0.27 -0.04 2.34 2.07 3kpkA1 GLU 19 HG3 0.09 0.09 -0.05 -0.04 2.34 2.43 3kpkA1 MET 20 H 0.01 0.67 -0.22 -0.55 8.47 8.38 3kpkA1 MET 20 HA -0.04 -0.02 0.40 -0.75 4.52 4.10 3kpkA1 MET 20 HB2 -0.03 0.05 0.08 -0.04 2.15 2.21 3kpkA1 MET 20 HB3 -0.01 0.08 0.12 -0.04 2.03 2.17 3kpkA1 MET 20 HG2 -0.04 -0.06 -0.11 -0.04 2.63 2.38 3kpkA1 MET 20 HG3 -0.05 0.03 -0.17 -0.04 2.56 2.32 3kpkA1 MET 20 HE3 -0.11 -0.01 -0.14 -0.04 2.10 1.80 3kpkA1 LYS 21 H 0.02 0.64 -0.02 -0.55 8.42 8.50 3kpkA1 LYS 21 HA 0.03 0.03 0.34 -0.75 4.32 3.97 3kpkA1 LYS 21 HB2 0.03 -0.05 0.09 -0.04 1.87 1.89 3kpkA1 LYS 21 HB3 0.05 0.04 0.14 -0.04 1.79 1.98 3kpkA1 LYS 21 HG2 0.03 0.19 -0.05 -0.04 1.46 1.58 3kpkA1 LYS 21 HG3 0.03 -0.06 -0.17 -0.04 1.46 1.23 3kpkA1 LYS 21 HD2 0.05 -0.04 0.13 -0.04 1.69 1.79 3kpkA1 LYS 21 HD3 0.06 -0.09 0.04 -0.04 1.68 1.65 3kpkA1 LYS 21 HE2 0.03 0.05 0.04 -0.04 2.99 3.06 3kpkA1 LYS 21 HE3 0.03 -0.16 -0.11 -0.04 2.99 2.71 3kpkA1 GLU 22 H 0.04 0.64 -0.13 -0.55 8.60 8.60 3kpkA1 GLU 22 HA 0.01 -0.03 0.39 -0.75 4.29 3.91 3kpkA1 GLU 22 HB2 0.01 -0.01 0.14 -0.04 2.09 2.20 3kpkA1 GLU 22 HB3 0.01 0.12 0.19 -0.04 1.99 2.27 3kpkA1 GLU 22 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 3kpkA1 GLU 22 HG3 -0.01 -0.00 -0.15 -0.04 2.34 2.14 3kpkA1 ALA 23 H -0.01 0.43 -0.32 -0.55 8.40 7.95 3kpkA1 ALA 23 HA -0.02 0.01 0.49 -0.75 4.34 4.08 3kpkA1 ALA 23 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.36 3kpkA1 LEU 24 H -0.01 0.46 -0.03 -0.55 8.37 8.24 3kpkA1 LEU 24 HA -0.03 0.06 0.64 -0.75 4.35 4.26 3kpkA1 LEU 24 HB2 -0.01 0.13 0.09 -0.04 1.64 1.82 3kpkA1 LEU 24 HB3 0.08 -0.00 -0.08 -0.04 1.64 1.60 3kpkA1 LEU 24 HG -0.50 -0.03 -0.04 -0.04 1.64 1.03 3kpkA1 LEU 24 HD13 -0.19 0.01 -0.14 -0.04 0.93 0.56 3kpkA1 LEU 24 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 3kpkA1 GLY 25 H 0.04 0.72 0.10 -0.55 8.43 8.74 3kpkA1 GLY 25 HA2 0.03 0.06 0.33 -0.51 4.01 3.93 3kpkA1 GLY 25 HA3 0.04 -0.01 0.53 -0.51 4.01 4.06 3kpkA1 SER 26 H 0.03 0.09 0.19 -0.55 8.46 8.21 3kpkA1 SER 26 HA 0.03 0.19 0.30 -0.75 4.49 4.26 3kpkA1 SER 26 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 3kpkA1 SER 26 HB3 0.01 0.00 0.11 -0.04 3.93 4.01 3kpkA1 GLY 27 H 0.01 0.13 -0.20 -0.55 8.43 7.83 3kpkA1 GLY 27 HA2 -0.08 0.06 0.47 -0.51 4.01 3.94 3kpkA1 GLY 27 HA3 -0.15 -0.03 0.30 -0.51 4.01 3.62 3kpkA1 HIS 28 H 0.08 0.33 -0.47 -0.55 8.41 7.80 3kpkA1 HIS 28 HA 0.06 0.21 0.79 -0.75 4.63 4.93 3kpkA1 HIS 28 HB2 0.03 -0.00 -0.11 -0.04 3.26 3.14 3kpkA1 HIS 28 HB3 0.06 0.06 -0.06 -0.04 3.20 3.22 3kpkA1 HIS 28 HD2 0.01 0.16 -0.13 -0.04 6.97 6.96 3kpkA1 HIS 28 HE1 0.04 -0.05 0.07 -0.04 7.75 7.76 3kpkA1 GLU 29 H 0.19 0.33 0.10 -0.55 8.60 8.67 3kpkA1 GLU 29 HA 0.18 0.15 0.73 -0.75 4.29 4.59 3kpkA1 GLU 29 HB2 0.02 0.05 0.03 -0.04 2.09 2.15 3kpkA1 GLU 29 HB3 0.11 -0.07 0.15 -0.04 1.99 2.14 3kpkA1 GLU 29 HG2 0.04 -0.05 -0.24 -0.04 2.34 2.04 3kpkA1 GLU 29 HG3 0.02 0.05 0.00 -0.04 2.34 2.36 3kpkA1 VAL 30 H 0.21 0.30 0.26 -0.55 8.24 8.46 3kpkA1 VAL 30 HA 0.14 0.34 1.09 -0.75 4.13 4.94 3kpkA1 VAL 30 HB 0.09 0.03 0.16 -0.04 2.12 2.35 3kpkA1 VAL 30 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.83 3kpkA1 VAL 30 HG23 0.06 0.02 -0.22 -0.04 0.95 0.77 3kpkA1 THR 31 H 0.10 0.67 0.35 -0.55 8.28 8.85 3kpkA1 THR 31 HA 0.22 0.18 1.05 -0.75 4.39 5.09 3kpkA1 THR 31 HB 0.13 -0.02 0.06 -0.04 4.32 4.44 3kpkA1 THR 31 HG23 0.12 -0.03 -0.27 -0.04 1.22 0.99 3kpkA1 LEU 32 H 0.16 0.95 0.35 -0.55 8.37 9.29 3kpkA1 LEU 32 HA 0.07 0.20 1.02 -0.75 4.35 4.88 3kpkA1 LEU 32 HB2 0.04 0.02 0.01 -0.04 1.64 1.67 3kpkA1 LEU 32 HB3 0.23 0.03 0.12 -0.04 1.64 1.97 3kpkA1 LEU 32 HG 0.30 -0.09 -0.38 -0.04 1.64 1.42 3kpkA1 LEU 32 HD13 0.04 0.03 -0.23 -0.04 0.93 0.73 3kpkA1 LEU 32 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.64 3kpkA1 ILE 33 H 0.04 0.75 0.35 -0.55 8.25 8.85 3kpkA1 ILE 33 HA -0.09 0.24 1.11 -0.75 4.18 4.69 3kpkA1 ILE 33 HB -0.02 -0.07 0.14 -0.04 1.89 1.89 3kpkA1 ILE 33 HG12 -0.02 0.01 -0.17 -0.04 1.49 1.26 3kpkA1 ILE 33 HG13 0.00 0.04 -0.30 -0.04 1.21 0.91 3kpkA1 ILE 33 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 3kpkA1 ILE 33 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 3kpkA1 SER 34 H -0.14 0.62 0.37 -0.55 8.46 8.77 3kpkA1 SER 34 HA -0.00 0.03 0.82 -0.75 4.49 4.59 3kpkA1 SER 34 HB2 0.17 0.03 -0.27 -0.04 3.95 3.84 3kpkA1 SER 34 HB3 0.21 0.25 0.02 -0.04 3.93 4.37 3kpkA1 ALA 35 H -0.04 0.10 0.15 -0.55 8.40 8.06 3kpkA1 ALA 35 HA -0.04 0.02 0.03 -0.75 4.34 3.60 3kpkA1 ALA 35 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 3kpkA1 ASN 36 H -0.06 0.07 -0.20 -0.55 8.53 7.80 3kpkA1 ASN 36 HA -0.02 0.26 0.97 -0.75 4.76 5.20 3kpkA1 ASN 36 HB2 -0.44 0.12 0.06 -0.04 2.88 2.58 3kpkA1 ASN 36 HB3 -0.62 -0.07 0.11 -0.04 2.79 2.16 3kpkA1 ASN 36 HD21 -0.14 -0.01 -0.02 -0.04 7.03 6.82 3kpkA1 ASN 36 HD22 -0.40 0.04 0.01 -0.04 7.74 7.34 3kpkA1 ASP 37 H 0.15 0.18 0.14 -0.55 8.40 8.31 3kpkA1 ASP 37 HA 0.44 0.17 0.61 -0.75 4.63 5.10 3kpkA1 ASP 37 HB2 0.29 -0.04 0.21 -0.04 2.71 3.12 3kpkA1 ASP 37 HB3 0.17 0.08 0.10 -0.04 2.70 3.01 3kpkA1 TYR 38 H -0.21 0.07 -0.29 -0.55 8.29 7.31 3kpkA1 TYR 38 HA -0.02 0.18 1.03 -0.75 4.56 5.00 3kpkA1 TYR 38 HB2 -0.03 0.12 -0.13 -0.04 3.06 2.99 3kpkA1 TYR 38 HB3 0.04 -0.04 -0.27 -0.04 2.98 2.67 3kpkA1 TYR 38 HD2 -0.01 0.07 -0.23 -0.04 7.15 6.93 3kpkA1 TYR 38 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.70 3kpkA1 PHE 39 H -0.21 0.60 0.27 -0.55 8.34 8.45 3kpkA1 PHE 39 HA -0.21 0.15 0.86 -0.75 4.62 4.66 3kpkA1 PHE 39 HB2 -0.33 0.03 0.05 -0.04 3.15 2.86 3kpkA1 PHE 39 HB3 -1.16 0.06 0.07 -0.04 3.06 1.99 3kpkA1 PHE 39 HD2 -0.12 0.06 -0.19 -0.04 7.28 7.00 3kpkA1 PHE 39 HE2 0.28 -0.04 -0.30 -0.04 7.38 7.28 3kpkA1 PHE 39 HZ 0.38 -0.10 -0.11 -0.04 7.32 7.45 3kpkA1 GLN 40 H -0.90 0.22 0.24 -0.55 8.47 7.49 3kpkA1 GLN 40 HA -0.13 0.41 0.95 -0.75 4.36 4.83 3kpkA1 GLN 40 HB2 -0.05 0.01 -0.01 -0.04 2.15 2.06 3kpkA1 GLN 40 HB3 0.09 0.01 -0.09 -0.04 2.02 1.98 3kpkA1 GLN 40 HG2 -0.31 0.02 0.12 -0.04 2.40 2.19 3kpkA1 GLN 40 HG3 -0.28 -0.03 -0.06 -0.04 2.39 1.98 3kpkA1 GLN 40 HE21 -0.03 -0.11 0.06 -0.04 6.97 6.85 3kpkA1 GLN 40 HE22 -0.20 0.12 0.00 -0.04 7.69 7.57 3kpkA1 PHE 41 H 0.07 0.70 0.23 -0.55 8.34 8.78 3kpkA1 PHE 41 HA -0.24 0.06 0.77 -0.75 4.62 4.46 3kpkA1 PHE 41 HB2 0.20 0.12 0.09 -0.04 3.15 3.52 3kpkA1 PHE 41 HB3 0.02 0.01 0.25 -0.04 3.06 3.30 3kpkA1 PHE 41 HD2 0.02 -0.00 -0.01 -0.04 7.28 7.25 3kpkA1 PHE 41 HE2 -0.41 0.01 -0.04 -0.04 7.38 6.91 3kpkA1 PHE 41 HZ 0.10 -0.02 -0.08 -0.04 7.32 7.28 3kpkA1 VAL 42 H -0.46 0.20 0.21 -0.55 8.24 7.63 3kpkA1 VAL 42 HA -0.18 0.04 0.19 -0.75 4.13 3.42 3kpkA1 VAL 42 HB -0.30 -0.04 0.22 -0.04 2.12 1.96 3kpkA1 VAL 42 HG13 -0.13 0.03 -0.00 -0.04 0.97 0.83 3kpkA1 VAL 42 HG23 -0.22 0.03 0.14 -0.04 0.95 0.86 3kpkA1 PRO 43 HA -0.13 0.07 0.44 -0.51 4.44 4.31 3kpkA1 PRO 43 HB2 -0.13 0.08 -0.01 -0.04 2.28 2.18 3kpkA1 PRO 43 HB3 -0.12 0.03 0.17 -0.04 2.02 2.05 3kpkA1 PRO 43 HG2 -0.72 0.06 0.06 -0.04 2.03 1.39 3kpkA1 PRO 43 HG3 -0.35 -0.01 0.12 -0.04 2.03 1.75 3kpkA1 PRO 43 HD2 -2.05 0.11 -0.18 -0.04 3.68 1.52 3kpkA1 PRO 43 HD3 -0.72 0.00 0.17 -0.04 3.65 3.07 3kpkA1 SER 44 H -0.04 0.51 -0.42 -0.55 8.46 7.96 3kpkA1 SER 44 HA 0.03 0.11 0.69 -0.75 4.49 4.56 3kpkA1 SER 44 HB2 0.21 0.19 0.07 -0.04 3.95 4.38 3kpkA1 SER 44 HB3 0.15 -0.06 0.05 -0.04 3.93 4.02 3kpkA1 ASN 45 H -0.00 0.64 -0.16 -0.55 8.53 8.46 3kpkA1 ASN 45 HA 0.07 -0.05 0.24 -0.75 4.76 4.27 3kpkA1 ASN 45 HB2 -0.01 0.22 0.14 -0.04 2.88 3.18 3kpkA1 ASN 45 HB3 0.01 0.17 -0.12 -0.04 2.79 2.81 3kpkA1 ASN 45 HD21 -0.06 -0.24 -0.12 -0.04 7.03 6.56 3kpkA1 ASN 45 HD22 -0.06 0.26 -0.12 -0.04 7.74 7.78 3kpkA1 PRO 46 HA 0.02 0.07 0.44 -0.51 4.44 4.46 3kpkA1 PRO 46 HB2 0.36 0.04 -0.03 -0.04 2.28 2.61 3kpkA1 PRO 46 HB3 0.25 0.04 0.02 -0.04 2.02 2.29 3kpkA1 PRO 46 HG2 0.13 0.02 0.06 -0.04 2.03 2.20 3kpkA1 PRO 46 HG3 0.08 0.01 0.05 -0.04 2.03 2.13 3kpkA1 PRO 46 HD2 0.08 0.26 -0.21 -0.04 3.68 3.78 3kpkA1 PRO 46 HD3 0.03 0.16 0.09 -0.04 3.65 3.89 3kpkA1 TRP 47 H 0.46 0.20 -0.32 -0.55 7.97 7.76 3kpkA1 TRP 47 HA -0.07 0.11 0.39 -0.75 4.62 4.29 3kpkA1 TRP 47 HB2 0.13 0.10 0.04 -0.04 3.23 3.46 3kpkA1 TRP 47 HB3 0.20 -0.02 -0.20 -0.04 3.23 3.16 3kpkA1 TRP 47 HD1 0.08 -0.12 -0.13 -0.04 7.22 7.01 3kpkA1 TRP 47 HE1 0.20 0.35 0.04 -0.04 10.20 10.75 3kpkA1 TRP 47 HE3 0.29 0.07 -0.17 -0.04 7.59 7.74 3kpkA1 TRP 47 HZ2 0.31 -0.17 -0.48 -0.04 7.44 7.06 3kpkA1 TRP 47 HZ3 0.13 0.06 -0.03 -0.04 7.13 7.24 3kpkA1 TRP 47 HH2 0.11 0.07 -0.04 -0.04 7.19 7.29 3kpkA1 VAL 48 H 0.22 0.45 -0.18 -0.55 8.24 8.17 3kpkA1 VAL 48 HA 0.07 0.14 0.47 -0.75 4.13 4.06 3kpkA1 VAL 48 HB 0.09 0.14 0.05 -0.04 2.12 2.36 3kpkA1 VAL 48 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.79 3kpkA1 VAL 48 HG23 0.11 0.03 -0.23 -0.04 0.95 0.82 3kpkA1 GLY 49 H 0.10 0.42 -0.33 -0.55 8.43 8.07 3kpkA1 GLY 49 HA2 0.15 0.21 0.38 -0.51 4.01 4.25 3kpkA1 GLY 49 HA3 0.10 -0.03 0.33 -0.51 4.01 3.90 3kpkA1 VAL 50 H -0.09 0.19 -0.55 -0.55 8.24 7.24 3kpkA1 VAL 50 HA -0.16 0.23 0.89 -0.75 4.13 4.34 3kpkA1 VAL 50 HB -0.49 -0.03 -0.12 -0.04 2.12 1.44 3kpkA1 VAL 50 HG13 -1.56 -0.01 -0.09 -0.04 0.97 -0.73 3kpkA1 VAL 50 HG23 -0.77 0.03 -0.01 -0.04 0.95 0.16 3kpkA1 GLY 51 H -0.37 0.35 -0.14 -0.55 8.43 7.74 3kpkA1 GLY 51 HA2 -0.72 0.05 0.38 -0.51 4.01 3.21 3kpkA1 GLY 51 HA3 -1.12 0.09 0.44 -0.51 4.01 2.91 3kpkA1 TRP 52 H 0.01 0.41 -0.06 -0.55 7.97 7.78 3kpkA1 TRP 52 HA -0.10 0.16 0.65 -0.75 4.62 4.57 3kpkA1 TRP 52 HB2 -0.32 -0.05 0.02 -0.04 3.23 2.84 3kpkA1 TRP 52 HB3 -0.35 -0.06 0.04 -0.04 3.23 2.81 3kpkA1 TRP 52 HD1 -0.19 0.08 -0.49 -0.04 7.22 6.59 3kpkA1 TRP 52 HE1 -0.14 0.04 -0.04 -0.04 10.20 10.03 3kpkA1 TRP 52 HE3 -3.28 -0.09 -0.09 -0.04 7.59 4.09 3kpkA1 TRP 52 HZ2 -0.17 -0.01 -0.05 -0.04 7.44 7.17 3kpkA1 TRP 52 HZ3 -0.53 0.03 -0.22 -0.04 7.13 6.37 3kpkA1 TRP 52 HH2 -0.20 0.02 0.08 -0.04 7.19 7.06 3kpkA1 LYS 53 H 0.15 0.26 -0.21 -0.55 8.42 8.06 3kpkA1 LYS 53 HA 0.21 0.16 0.61 -0.75 4.32 4.55 3kpkA1 LYS 53 HB2 0.28 -0.09 -0.31 -0.04 1.87 1.71 3kpkA1 LYS 53 HB3 0.18 0.01 -0.09 -0.04 1.79 1.85 3kpkA1 LYS 53 HG2 0.66 0.14 -0.49 -0.04 1.46 1.73 3kpkA1 LYS 53 HG3 0.37 -0.05 -0.14 -0.04 1.46 1.59 3kpkA1 LYS 53 HD2 0.15 -0.03 -0.04 -0.04 1.69 1.72 3kpkA1 LYS 53 HD3 0.21 0.07 0.06 -0.04 1.68 1.99 3kpkA1 LYS 53 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 3kpkA1 LYS 53 HE3 0.16 0.05 -0.03 -0.04 2.99 3.13 3kpkA1 GLU 54 H 0.10 0.16 0.10 -0.55 8.60 8.41 3kpkA1 GLU 54 HA 0.05 0.28 0.91 -0.75 4.29 4.77 3kpkA1 GLU 54 HB2 0.06 -0.08 0.02 -0.04 2.09 2.04 3kpkA1 GLU 54 HB3 0.05 -0.04 0.10 -0.04 1.99 2.06 3kpkA1 GLU 54 HG2 0.05 0.01 -0.35 -0.04 2.34 2.01 3kpkA1 GLU 54 HG3 0.05 0.04 -0.06 -0.04 2.34 2.33 3kpkA1 ARG 55 H 0.05 0.25 0.13 -0.55 8.46 8.34 3kpkA1 ARG 55 HA 0.05 0.04 0.36 -0.75 4.34 4.04 3kpkA1 ARG 55 HB2 0.02 0.05 0.09 -0.04 1.90 2.01 3kpkA1 ARG 55 HB3 0.01 0.01 0.11 -0.04 1.80 1.90 3kpkA1 ARG 55 HG2 -0.04 0.07 -0.36 -0.04 1.67 1.30 3kpkA1 ARG 55 HG3 -0.05 -0.07 -0.05 -0.04 1.67 1.46 3kpkA1 ARG 55 HD2 -0.06 0.05 -0.06 -0.04 3.22 3.11 3kpkA1 ARG 55 HD3 -0.22 -0.00 -0.10 -0.04 3.22 2.86 3kpkA1 ASP 56 H 0.04 0.08 -0.21 -0.55 8.40 7.77 3kpkA1 ASP 56 HA 0.06 0.15 0.34 -0.75 4.63 4.42 3kpkA1 ASP 56 HB2 0.05 -0.04 0.01 -0.04 2.71 2.68 3kpkA1 ASP 56 HB3 0.05 0.08 0.02 -0.04 2.70 2.81 3kpkA1 ASP 57 H 0.07 0.32 -0.48 -0.55 8.40 7.77 3kpkA1 ASP 57 HA 0.06 0.15 0.63 -0.75 4.63 4.72 3kpkA1 ASP 57 HB2 0.09 0.07 0.09 -0.04 2.71 2.92 3kpkA1 ASP 57 HB3 0.07 0.01 0.07 -0.04 2.70 2.81 3kpkA1 ILE 58 H 0.10 0.44 -0.11 -0.55 8.25 8.13 3kpkA1 ILE 58 HA 0.15 0.25 0.94 -0.75 4.18 4.76 3kpkA1 ILE 58 HB 0.19 -0.09 0.15 -0.04 1.89 2.10 3kpkA1 ILE 58 HG12 0.09 0.08 -0.06 -0.04 1.49 1.57 3kpkA1 ILE 58 HG13 0.10 0.03 -0.33 -0.04 1.21 0.97 3kpkA1 ILE 58 HG23 0.12 0.04 -0.20 -0.04 0.93 0.84 3kpkA1 ILE 58 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.71 3kpkA1 ALA 59 H 0.15 0.36 0.07 -0.55 8.40 8.43 3kpkA1 ALA 59 HA 0.15 0.27 0.98 -0.75 4.34 4.99 3kpkA1 ALA 59 HB3 0.07 -0.05 -0.03 -0.04 1.41 1.36 3kpkA1 PHE 60 H -0.05 0.46 0.29 -0.55 8.34 8.49 3kpkA1 PHE 60 HA 0.12 0.10 0.57 -0.75 4.62 4.67 3kpkA1 PHE 60 HB2 0.14 0.05 0.08 -0.04 3.15 3.38 3kpkA1 PHE 60 HB3 0.09 0.14 -0.25 -0.04 3.06 3.00 3kpkA1 PHE 60 HD2 0.16 0.17 -0.35 -0.04 7.28 7.22 3kpkA1 PHE 60 HE2 -0.07 0.02 -0.14 -0.04 7.38 7.15 3kpkA1 PHE 60 HZ -0.39 0.00 -0.22 -0.04 7.32 6.67 3kpkA1 PRO 61 HA 0.22 0.11 0.57 -0.51 4.44 4.83 3kpkA1 PRO 61 HB2 0.21 -0.04 0.02 -0.04 2.28 2.44 3kpkA1 PRO 61 HB3 0.17 0.02 0.13 -0.04 2.02 2.30 3kpkA1 PRO 61 HG2 0.18 0.07 0.10 -0.04 2.03 2.34 3kpkA1 PRO 61 HG3 0.16 0.03 0.10 -0.04 2.03 2.28 3kpkA1 PRO 61 HD2 0.49 0.16 0.19 -0.04 3.68 4.48 3kpkA1 PRO 61 HD3 0.29 0.16 0.25 -0.04 3.65 4.31 3kpkA1 ILE 62 H 0.07 0.62 0.42 -0.55 8.25 8.81 3kpkA1 ILE 62 HA 0.17 0.20 0.56 -0.75 4.18 4.36 3kpkA1 ILE 62 HB -0.63 0.04 0.05 -0.04 1.89 1.30 3kpkA1 ILE 62 HG12 -0.17 0.05 -0.07 -0.04 1.49 1.26 3kpkA1 ILE 62 HG13 -0.13 -0.08 -0.09 -0.04 1.21 0.86 3kpkA1 ILE 62 HG23 -0.87 0.00 -0.21 -0.04 0.93 -0.18 3kpkA1 ILE 62 HD13 -0.07 0.01 -0.40 -0.04 0.88 0.37 3kpkA1 ARG 63 H 0.03 0.11 0.08 -0.55 8.46 8.13 3kpkA1 ARG 63 HA -0.04 0.05 0.18 -0.75 4.34 3.78 3kpkA1 ARG 63 HB2 0.26 0.00 0.17 -0.04 1.90 2.29 3kpkA1 ARG 63 HB3 0.12 -0.04 0.15 -0.04 1.80 1.99 3kpkA1 ARG 63 HG2 0.10 0.04 -0.18 -0.04 1.67 1.59 3kpkA1 ARG 63 HG3 0.19 0.01 0.05 -0.04 1.67 1.89 3kpkA1 ARG 63 HD2 0.11 -0.00 0.03 -0.04 3.22 3.31 3kpkA1 ARG 63 HD3 0.11 0.04 0.03 -0.04 3.22 3.37 3kpkA1 HIS 64 H 0.06 0.09 -0.07 -0.55 8.41 7.94 3kpkA1 HIS 64 HA -0.09 0.04 0.35 -0.75 4.63 4.18 3kpkA1 HIS 64 HB2 -0.16 -0.05 0.10 -0.04 3.26 3.12 3kpkA1 HIS 64 HB3 -0.52 0.05 0.05 -0.04 3.20 2.74 3kpkA1 HIS 64 HD2 -0.08 -0.02 0.03 -0.04 6.97 6.85 3kpkA1 HIS 64 HE1 -0.12 0.03 -0.02 -0.04 7.75 7.59 3kpkA1 TYR 65 H -0.05 0.21 -0.18 -0.55 8.29 7.72 3kpkA1 TYR 65 HA -0.08 0.11 0.43 -0.75 4.56 4.26 3kpkA1 TYR 65 HB2 0.13 0.02 0.15 -0.04 3.06 3.32 3kpkA1 TYR 65 HB3 0.09 0.19 0.15 -0.04 2.98 3.37 3kpkA1 TYR 65 HD2 0.12 0.22 0.12 -0.04 7.15 7.56 3kpkA1 TYR 65 HE2 0.09 0.00 0.01 -0.04 6.85 6.91 3kpkA1 VAL 66 H 0.02 0.31 -0.09 -0.55 8.24 7.92 3kpkA1 VAL 66 HA 0.01 0.18 0.70 -0.75 4.13 4.26 3kpkA1 VAL 66 HB -0.18 -0.03 -0.05 -0.04 2.12 1.82 3kpkA1 VAL 66 HG13 -0.37 0.00 -0.06 -0.04 0.97 0.51 3kpkA1 VAL 66 HG23 -0.13 0.04 -0.14 -0.04 0.95 0.69 3kpkA1 GLU 67 H -0.05 0.59 0.06 -0.55 8.60 8.67 3kpkA1 GLU 67 HA -0.06 0.31 0.49 -0.75 4.29 4.27 3kpkA1 GLU 67 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 3kpkA1 GLU 67 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 3kpkA1 GLU 67 HG2 0.01 0.12 0.14 -0.04 2.34 2.57 3kpkA1 GLU 67 HG3 0.06 0.03 0.12 -0.04 2.34 2.51 3kpkA1 ARG 68 H -0.16 0.47 -0.23 -0.55 8.46 7.98 3kpkA1 ARG 68 HA -0.11 0.01 0.45 -0.75 4.34 3.93 3kpkA1 ARG 68 HB2 -0.17 -0.08 0.14 -0.04 1.90 1.75 3kpkA1 ARG 68 HB3 -0.45 0.02 0.15 -0.04 1.80 1.49 3kpkA1 ARG 68 HG2 -0.09 0.19 -0.07 -0.04 1.67 1.66 3kpkA1 ARG 68 HG3 -0.09 -0.03 -0.18 -0.04 1.67 1.33 3kpkA1 ARG 68 HD2 -0.59 0.00 -0.04 -0.04 3.22 2.55 3kpkA1 ARG 68 HD3 -0.06 0.12 0.06 -0.04 3.22 3.30 3kpkA1 LYS 69 H -0.03 0.27 -0.86 -0.55 8.42 7.25 3kpkA1 LYS 69 HA 0.00 0.14 0.77 -0.75 4.32 4.48 3kpkA1 LYS 69 HB2 0.15 0.12 0.10 -0.04 1.87 2.21 3kpkA1 LYS 69 HB3 0.10 -0.06 0.08 -0.04 1.79 1.87 3kpkA1 LYS 69 HG2 0.23 -0.09 0.04 -0.04 1.46 1.60 3kpkA1 LYS 69 HG3 0.06 -0.03 0.10 -0.04 1.46 1.55 3kpkA1 LYS 69 HD2 -0.01 0.07 -0.11 -0.04 1.69 1.61 3kpkA1 LYS 69 HD3 0.01 0.10 -0.09 -0.04 1.68 1.66 3kpkA1 LYS 69 HE2 -0.10 -0.08 0.02 -0.04 2.99 2.78 3kpkA1 LYS 69 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 3kpkA1 GLY 70 H -0.05 0.48 -0.27 -0.55 8.43 8.03 3kpkA1 GLY 70 HA2 -0.09 -0.01 0.31 -0.51 4.01 3.71 3kpkA1 GLY 70 HA3 -0.03 0.08 0.55 -0.51 4.01 4.09 3kpkA1 ILE 71 H -0.05 0.38 -0.14 -0.55 8.25 7.90 3kpkA1 ILE 71 HA 0.02 0.25 0.85 -0.75 4.18 4.55 3kpkA1 ILE 71 HB -0.06 -0.05 -0.08 -0.04 1.89 1.66 3kpkA1 ILE 71 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.36 3kpkA1 ILE 71 HG13 -0.00 0.10 -0.26 -0.04 1.21 1.01 3kpkA1 ILE 71 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.66 3kpkA1 ILE 71 HD13 -0.14 -0.03 -0.18 -0.04 0.88 0.49 3kpkA1 HIS 72 H 0.24 0.63 0.38 -0.55 8.41 9.11 3kpkA1 HIS 72 HA 0.08 0.09 0.75 -0.75 4.63 4.80 3kpkA1 HIS 72 HB2 0.09 -0.05 0.12 -0.04 3.26 3.38 3kpkA1 HIS 72 HB3 0.06 -0.05 0.00 -0.04 3.20 3.17 3kpkA1 HIS 72 HD2 0.07 0.20 0.07 -0.04 6.97 7.27 3kpkA1 HIS 72 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 3kpkA1 PHE 73 H 0.22 0.20 0.16 -0.55 8.34 8.37 3kpkA1 PHE 73 HA 0.04 0.40 1.11 -0.75 4.62 5.42 3kpkA1 PHE 73 HB2 0.02 0.06 -0.15 -0.04 3.15 3.03 3kpkA1 PHE 73 HB3 0.04 -0.05 0.11 -0.04 3.06 3.12 3kpkA1 PHE 73 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 3kpkA1 PHE 73 HE2 0.02 -0.07 -0.07 -0.04 7.38 7.21 3kpkA1 PHE 73 HZ -0.00 0.19 0.01 -0.04 7.32 7.47 3kpkA1 ILE 74 H -0.25 0.70 0.29 -0.55 8.25 8.44 3kpkA1 ILE 74 HA -0.26 0.17 0.95 -0.75 4.18 4.29 3kpkA1 ILE 74 HB -0.13 -0.03 0.16 -0.04 1.89 1.84 3kpkA1 ILE 74 HG12 -0.04 0.06 -0.14 -0.04 1.49 1.32 3kpkA1 ILE 74 HG13 -0.01 -0.01 -0.32 -0.04 1.21 0.83 3kpkA1 ILE 74 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.60 3kpkA1 ILE 74 HD13 0.00 0.00 -0.14 -0.04 0.88 0.71 3kpkA1 ALA 75 H -0.42 0.21 0.01 -0.55 8.40 7.64 3kpkA1 ALA 75 HA -0.47 0.22 0.58 -0.75 4.34 3.91 3kpkA1 ALA 75 HB3 -0.10 -0.03 0.05 -0.04 1.41 1.29 3kpkA1 GLN 76 H -0.18 0.50 0.07 -0.55 8.47 8.31 3kpkA1 GLN 76 HA -0.06 0.10 0.77 -0.75 4.36 4.42 3kpkA1 GLN 76 HB2 -0.09 0.02 -0.43 -0.04 2.15 1.61 3kpkA1 GLN 76 HB3 -0.08 0.02 -0.18 -0.04 2.02 1.73 3kpkA1 GLN 76 HG2 -0.04 -0.03 -0.10 -0.04 2.40 2.19 3kpkA1 GLN 76 HG3 -0.04 -0.02 0.02 -0.04 2.39 2.31 3kpkA1 GLN 76 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 3kpkA1 GLN 76 HE22 -0.06 0.05 -0.22 -0.04 7.69 7.42 3kpkA1 SER 77 H -0.04 0.15 0.13 -0.55 8.46 8.16 3kpkA1 SER 77 HA -0.04 0.03 0.62 -0.75 4.49 4.34 3kpkA1 SER 77 HB2 -0.03 0.01 0.14 -0.04 3.95 4.03 3kpkA1 SER 77 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.95 3kpkA1 ALA 78 H -0.03 0.09 0.09 -0.55 8.40 8.00 3kpkA1 ALA 78 HA -0.02 0.16 0.67 -0.75 4.34 4.39 3kpkA1 ALA 78 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 3kpkA1 GLU 79 H -0.01 0.79 0.32 -0.55 8.60 9.15 3kpkA1 GLU 79 HA -0.02 0.09 0.77 -0.75 4.29 4.37 3kpkA1 GLU 79 HB2 -0.01 0.11 -0.10 -0.04 2.09 2.05 3kpkA1 GLU 79 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.88 3kpkA1 GLU 79 HG2 -0.02 -0.01 -0.36 -0.04 2.34 1.91 3kpkA1 GLU 79 HG3 -0.01 0.06 -0.13 -0.04 2.34 2.22 3kpkA1 GLN 80 H -0.01 0.33 0.25 -0.55 8.47 8.50 3kpkA1 GLN 80 HA -0.01 0.22 0.85 -0.75 4.36 4.66 3kpkA1 GLN 80 HB2 -0.01 0.07 -0.21 -0.04 2.15 1.97 3kpkA1 GLN 80 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 3kpkA1 GLN 80 HG2 -0.01 0.02 -0.28 -0.04 2.40 2.09 3kpkA1 GLN 80 HG3 -0.01 0.07 -0.03 -0.04 2.39 2.38 3kpkA1 GLN 80 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.83 3kpkA1 GLN 80 HE22 -0.01 -0.02 -0.22 -0.04 7.69 7.40 3kpkA1 ILE 81 H -0.01 0.34 0.12 -0.55 8.25 8.15 3kpkA1 ILE 81 HA 0.01 0.22 1.04 -0.75 4.18 4.69 3kpkA1 ILE 81 HB -0.02 0.08 0.11 -0.04 1.89 2.01 3kpkA1 ILE 81 HG12 -0.02 0.02 -0.15 -0.04 1.49 1.29 3kpkA1 ILE 81 HG13 -0.02 -0.10 -0.44 -0.04 1.21 0.60 3kpkA1 ILE 81 HG23 -0.00 -0.01 -0.26 -0.04 0.93 0.61 3kpkA1 ILE 81 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.61 3kpkA1 ASP 82 H 0.01 0.85 0.21 -0.55 8.40 8.92 3kpkA1 ASP 82 HA -0.03 0.14 0.95 -0.75 4.63 4.93 3kpkA1 ASP 82 HB2 -0.01 0.08 0.05 -0.04 2.71 2.78 3kpkA1 ASP 82 HB3 -0.03 -0.01 0.22 -0.04 2.70 2.84 3kpkA1 ALA 83 H -0.12 0.26 0.08 -0.55 8.40 8.07 3kpkA1 ALA 83 HA -0.18 0.13 0.28 -0.75 4.34 3.82 3kpkA1 ALA 83 HB3 -0.86 0.03 0.02 -0.04 1.41 0.56 3kpkA1 GLU 84 H -0.10 -0.02 -0.18 -0.55 8.60 7.75 3kpkA1 GLU 84 HA -0.02 0.18 0.56 -0.75 4.29 4.25 3kpkA1 GLU 84 HB2 -0.02 -0.12 0.11 -0.04 2.09 2.02 3kpkA1 GLU 84 HB3 0.01 0.08 0.00 -0.04 1.99 2.04 3kpkA1 GLU 84 HG2 0.04 -0.09 0.03 -0.04 2.34 2.28 3kpkA1 GLU 84 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 3kpkA1 ALA 85 H -0.06 -0.03 -0.06 -0.55 8.40 7.71 3kpkA1 ALA 85 HA -0.03 0.15 0.51 -0.75 4.34 4.21 3kpkA1 ALA 85 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 3kpkA1 GLN 86 H -0.17 0.12 -0.47 -0.55 8.47 7.40 3kpkA1 GLN 86 HA -0.54 0.00 0.23 -0.75 4.36 3.30 3kpkA1 GLN 86 HB2 -0.53 0.19 0.11 -0.04 2.15 1.89 3kpkA1 GLN 86 HB3 -1.52 0.08 0.26 -0.04 2.02 0.80 3kpkA1 GLN 86 HG2 -0.42 -0.06 -0.04 -0.04 2.40 1.84 3kpkA1 GLN 86 HG3 -0.25 0.08 -0.37 -0.04 2.39 1.81 3kpkA1 GLN 86 HE21 -0.15 -0.10 0.13 -0.04 6.97 6.81 3kpkA1 GLN 86 HE22 -0.60 0.40 0.26 -0.04 7.69 7.71 3kpkA1 ASN 87 H -0.09 0.19 0.02 -0.55 8.53 8.10 3kpkA1 ASN 87 HA -0.02 0.30 0.88 -0.75 4.76 5.16 3kpkA1 ASN 87 HB2 -0.01 -0.12 -0.04 -0.04 2.88 2.67 3kpkA1 ASN 87 HB3 0.02 -0.01 -0.22 -0.04 2.79 2.53 3kpkA1 ASN 87 HD21 0.03 0.05 -0.11 -0.04 7.03 6.96 3kpkA1 ASN 87 HD22 0.01 -0.08 -0.11 -0.04 7.74 7.52 3kpkA1 ILE 88 H 0.07 0.75 0.25 -0.55 8.25 8.78 3kpkA1 ILE 88 HA 0.03 0.21 1.05 -0.75 4.18 4.72 3kpkA1 ILE 88 HB 0.05 0.01 0.14 -0.04 1.89 2.05 3kpkA1 ILE 88 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.33 3kpkA1 ILE 88 HG13 0.20 0.02 -0.29 -0.04 1.21 1.10 3kpkA1 ILE 88 HG23 -0.00 -0.02 -0.22 -0.04 0.93 0.65 3kpkA1 ILE 88 HD13 -0.07 -0.00 -0.15 -0.04 0.88 0.63 3kpkA1 THR 89 H 0.01 0.67 0.28 -0.55 8.28 8.69 3kpkA1 THR 89 HA 0.01 0.26 0.97 -0.75 4.39 4.87 3kpkA1 THR 89 HB -0.00 -0.14 0.15 -0.04 4.32 4.28 3kpkA1 THR 89 HG23 -0.00 0.07 -0.12 -0.04 1.22 1.13 3kpkA1 LEU 90 H -0.00 0.82 0.18 -0.55 8.37 8.82 3kpkA1 LEU 90 HA -0.02 0.16 0.65 -0.75 4.35 4.38 3kpkA1 LEU 90 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.49 3kpkA1 LEU 90 HB3 -0.02 -0.11 -0.01 -0.04 1.64 1.45 3kpkA1 LEU 90 HG -0.00 0.12 -0.22 -0.04 1.64 1.49 3kpkA1 LEU 90 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.66 3kpkA1 LEU 90 HD23 -0.03 -0.01 -0.30 -0.04 0.89 0.51 3kpkA1 ALA 91 H -0.02 0.41 0.19 -0.55 8.40 8.43 3kpkA1 ALA 91 HA -0.01 0.09 0.37 -0.75 4.34 4.03 3kpkA1 ALA 91 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.49 3kpkA1 ASP 92 H -0.02 0.03 -0.24 -0.55 8.40 7.63 3kpkA1 ASP 92 HA -0.01 0.18 0.46 -0.75 4.63 4.51 3kpkA1 ASP 92 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 3kpkA1 ASP 92 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.70 3kpkA1 GLY 93 H -0.01 0.51 -0.65 -0.55 8.43 7.74 3kpkA1 GLY 93 HA2 -0.00 0.05 0.26 -0.51 4.01 3.80 3kpkA1 GLY 93 HA3 -0.00 0.11 0.41 -0.51 4.01 4.02 3kpkA1 ASN 94 H -0.01 0.00 -0.54 -0.55 8.53 7.44 3kpkA1 ASN 94 HA -0.00 0.12 0.57 -0.75 4.76 4.69 3kpkA1 ASN 94 HB2 -0.01 -0.11 -0.02 -0.04 2.88 2.70 3kpkA1 ASN 94 HB3 -0.00 0.07 -0.10 -0.04 2.79 2.72 3kpkA1 ASN 94 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 3kpkA1 ASN 94 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.63 3kpkA1 THR 95 H 0.01 0.19 0.19 -0.55 8.28 8.12 3kpkA1 THR 95 HA 0.02 0.35 1.17 -0.75 4.39 5.17 3kpkA1 THR 95 HB 0.01 -0.00 -0.10 -0.04 4.32 4.18 3kpkA1 THR 95 HG23 0.01 0.03 -0.05 -0.04 1.22 1.16 3kpkA1 VAL 96 H 0.05 0.66 0.30 -0.55 8.24 8.69 3kpkA1 VAL 96 HA 0.08 0.17 0.96 -0.75 4.13 4.59 3kpkA1 VAL 96 HB 0.06 -0.08 0.08 -0.04 2.12 2.14 3kpkA1 VAL 96 HG13 0.15 0.04 -0.17 -0.04 0.97 0.95 3kpkA1 VAL 96 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 3kpkA1 HIS 97 H 0.18 0.14 0.13 -0.55 8.41 8.32 3kpkA1 HIS 97 HA -0.03 0.28 0.88 -0.75 4.63 5.01 3kpkA1 HIS 97 HB2 -0.02 -0.07 0.05 -0.04 3.26 3.19 3kpkA1 HIS 97 HB3 0.03 -0.06 0.10 -0.04 3.20 3.23 3kpkA1 HIS 97 HD2 0.05 -0.11 -0.29 -0.04 6.97 6.57 3kpkA1 HIS 97 HE1 -0.14 0.01 0.06 -0.04 7.75 7.63 3kpkA1 TYR 98 H -1.06 0.64 0.34 -0.55 8.29 7.66 3kpkA1 TYR 98 HA -0.12 0.13 0.76 -0.75 4.56 4.57 3kpkA1 TYR 98 HB2 -0.20 0.13 0.03 -0.04 3.06 2.98 3kpkA1 TYR 98 HB3 -0.21 -0.06 -0.21 -0.04 2.98 2.46 3kpkA1 TYR 98 HD2 -0.14 -0.01 -0.59 -0.04 7.15 6.37 3kpkA1 TYR 98 HE2 -0.13 -0.02 -0.32 -0.04 6.85 6.34 3kpkA1 ASP 99 H 0.12 0.65 0.40 -0.55 8.40 9.02 3kpkA1 ASP 99 HA -0.10 0.17 0.98 -0.75 4.63 4.93 3kpkA1 ASP 99 HB2 0.21 -0.01 0.16 -0.04 2.71 3.03 3kpkA1 ASP 99 HB3 0.07 0.02 0.06 -0.04 2.70 2.80 3kpkA1 TYR 100 H 0.24 0.43 0.34 -0.55 8.29 8.74 3kpkA1 TYR 100 HA 0.17 0.36 0.81 -0.75 4.56 5.15 3kpkA1 TYR 100 HB2 0.00 -0.07 0.05 -0.04 3.06 3.00 3kpkA1 TYR 100 HB3 0.02 -0.01 -0.04 -0.04 2.98 2.91 3kpkA1 TYR 100 HD2 0.16 -0.05 -0.11 -0.04 7.15 7.10 3kpkA1 TYR 100 HE2 0.15 0.03 -0.03 -0.04 6.85 6.96 3kpkA1 LEU 101 H 0.06 0.71 0.35 -0.55 8.37 8.94 3kpkA1 LEU 101 HA -0.27 0.22 1.06 -0.75 4.35 4.60 3kpkA1 LEU 101 HB2 -1.62 0.02 -0.09 -0.04 1.64 -0.09 3kpkA1 LEU 101 HB3 -0.56 0.02 0.14 -0.04 1.64 1.20 3kpkA1 LEU 101 HG -0.20 -0.05 -0.37 -0.04 1.64 0.99 3kpkA1 LEU 101 HD13 -0.27 0.03 -0.11 -0.04 0.93 0.54 3kpkA1 LEU 101 HD23 -0.33 -0.02 -0.12 -0.04 0.89 0.39 3kpkA1 MET 102 H -0.07 0.84 0.34 -0.55 8.47 9.03 3kpkA1 MET 102 HA 0.09 0.24 1.04 -0.75 4.52 5.14 3kpkA1 MET 102 HB2 -0.01 0.05 -0.08 -0.04 2.15 2.07 3kpkA1 MET 102 HB3 -0.01 -0.05 0.12 -0.04 2.03 2.05 3kpkA1 MET 102 HG2 0.04 -0.04 -0.48 -0.04 2.63 2.12 3kpkA1 MET 102 HG3 0.10 0.01 -0.26 -0.04 2.56 2.36 3kpkA1 MET 102 HE3 -0.07 0.02 -0.20 -0.04 2.10 1.81 3kpkA1 ILE 103 H 0.04 0.87 0.30 -0.55 8.25 8.91 3kpkA1 ILE 103 HA -0.03 0.03 0.73 -0.75 4.18 4.16 3kpkA1 ILE 103 HB 0.02 0.07 0.25 -0.04 1.89 2.19 3kpkA1 ILE 103 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.31 3kpkA1 ILE 103 HG13 -0.05 0.09 -0.05 -0.04 1.21 1.16 3kpkA1 ILE 103 HG23 -0.01 -0.05 -0.04 -0.04 0.93 0.80 3kpkA1 ILE 103 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 3kpkA1 ALA 104 H -0.01 0.70 0.36 -0.55 8.40 8.91 3kpkA1 ALA 104 HA 0.02 0.26 0.89 -0.75 4.34 4.76 3kpkA1 ALA 104 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 3kpkA1 THR 105 H -0.01 0.16 0.02 -0.55 8.28 7.91 3kpkA1 THR 105 HA -0.03 0.11 0.47 -0.75 4.39 4.17 3kpkA1 THR 105 HB -0.05 -0.02 0.12 -0.04 4.32 4.33 3kpkA1 THR 105 HG23 -0.04 -0.00 -0.04 -0.04 1.22 1.10 3kpkA1 GLY 106 H -0.02 -0.05 -0.19 -0.55 8.43 7.63 3kpkA1 GLY 106 HA2 -0.05 -0.17 0.33 -0.51 4.01 3.60 3kpkA1 GLY 106 HA3 -0.11 0.10 0.43 -0.51 4.01 3.93 3kpkA1 PRO 107 HA -0.12 0.32 0.70 -0.51 4.44 4.82 3kpkA1 PRO 107 HB2 -0.75 0.09 -0.12 -0.04 2.28 1.46 3kpkA1 PRO 107 HB3 -0.73 0.00 0.01 -0.04 2.02 1.26 3kpkA1 PRO 107 HG2 -0.50 0.01 0.10 -0.04 2.03 1.60 3kpkA1 PRO 107 HG3 -1.05 0.01 0.07 -0.04 2.03 1.02 3kpkA1 PRO 107 HD2 -0.25 0.08 0.27 -0.04 3.68 3.74 3kpkA1 PRO 107 HD3 -0.29 0.00 0.19 -0.04 3.65 3.51 3kpkA1 LYS 108 H -0.13 0.73 0.15 -0.55 8.42 8.61 3kpkA1 LYS 108 HA -0.09 0.05 0.74 -0.75 4.32 4.27 3kpkA1 LYS 108 HB2 -0.09 -0.02 -0.30 -0.04 1.87 1.42 3kpkA1 LYS 108 HB3 -0.09 -0.02 -0.18 -0.04 1.79 1.46 3kpkA1 LYS 108 HG2 -0.04 0.03 -0.34 -0.04 1.46 1.07 3kpkA1 LYS 108 HG3 -0.04 -0.05 -0.00 -0.04 1.46 1.33 3kpkA1 LYS 108 HD2 -0.05 0.10 -0.05 -0.04 1.69 1.65 3kpkA1 LYS 108 HD3 -0.04 -0.03 -0.18 -0.04 1.68 1.38 3kpkA1 LYS 108 HE2 0.00 -0.04 -0.11 -0.04 2.99 2.80 3kpkA1 LYS 108 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3kpkA1 LEU 109 H -0.08 0.14 0.04 -0.55 8.37 7.93 3kpkA1 LEU 109 HA -0.07 0.19 0.60 -0.75 4.35 4.31 3kpkA1 LEU 109 HB2 -0.15 -0.04 0.20 -0.04 1.64 1.61 3kpkA1 LEU 109 HB3 -0.65 0.04 0.05 -0.04 1.64 1.04 3kpkA1 LEU 109 HG -0.08 0.05 0.04 -0.04 1.64 1.61 3kpkA1 LEU 109 HD13 0.16 -0.02 0.01 -0.04 0.93 1.05 3kpkA1 LEU 109 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 3kpkA1 ALA 110 H -0.13 0.76 0.16 -0.55 8.40 8.64 3kpkA1 ALA 110 HA -0.07 0.07 0.31 -0.75 4.34 3.90 3kpkA1 ALA 110 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.34 3kpkA1 PHE 111 H -0.18 0.46 0.01 -0.55 8.34 8.08 3kpkA1 PHE 111 HA 0.01 0.11 0.32 -0.75 4.62 4.31 3kpkA1 PHE 111 HB2 0.03 -0.01 0.03 -0.04 3.15 3.16 3kpkA1 PHE 111 HB3 0.01 -0.01 -0.11 -0.04 3.06 2.90 3kpkA1 PHE 111 HD2 0.03 0.06 -0.05 -0.04 7.28 7.28 3kpkA1 PHE 111 HE2 0.13 0.04 0.01 -0.04 7.38 7.51 3kpkA1 PHE 111 HZ 0.15 -0.12 0.02 -0.04 7.32 7.33 3kpkA1 GLU 112 H 0.09 0.06 -0.37 -0.55 8.60 7.84 3kpkA1 GLU 112 HA 0.07 0.05 0.20 -0.75 4.29 3.86 3kpkA1 GLU 112 HB2 0.04 0.05 0.02 -0.04 2.09 2.15 3kpkA1 GLU 112 HB3 0.06 -0.04 0.03 -0.04 1.99 1.99 3kpkA1 GLU 112 HG2 0.02 0.10 -0.34 -0.04 2.34 2.09 3kpkA1 GLU 112 HG3 0.02 0.04 -0.12 -0.04 2.34 2.23 3kpkA1 ASN 113 H 0.03 0.29 -0.49 -0.55 8.53 7.82 3kpkA1 ASN 113 HA 0.01 0.03 0.40 -0.75 4.76 4.45 3kpkA1 ASN 113 HB2 0.00 0.06 0.03 -0.04 2.88 2.93 3kpkA1 ASN 113 HB3 0.00 0.00 -0.02 -0.04 2.79 2.73 3kpkA1 ASN 113 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 3kpkA1 ASN 113 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 3kpkA1 VAL 114 H 0.06 0.34 -0.39 -0.55 8.24 7.69 3kpkA1 VAL 114 HA 0.02 0.35 0.87 -0.75 4.13 4.61 3kpkA1 VAL 114 HB 0.06 -0.10 0.08 -0.04 2.12 2.11 3kpkA1 VAL 114 HG13 0.02 0.02 -0.40 -0.04 0.97 0.57 3kpkA1 VAL 114 HG23 0.02 0.01 -0.14 -0.04 0.95 0.79 3kpkA1 PRO 115 HA 0.02 -0.06 0.44 -0.51 4.44 4.32 3kpkA1 PRO 115 HB2 -0.02 -0.00 0.11 -0.04 2.28 2.33 3kpkA1 PRO 115 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.08 3kpkA1 PRO 115 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 3kpkA1 PRO 115 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 3kpkA1 PRO 115 HD2 -0.00 0.41 0.31 -0.04 3.68 4.35 3kpkA1 PRO 115 HD3 0.01 0.29 -0.04 -0.04 3.65 3.87 3kpkA1 GLY 116 H 0.01 0.05 0.22 -0.55 8.43 8.16 3kpkA1 GLY 116 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.87 3kpkA1 GLY 116 HA3 -0.00 0.52 0.71 -0.51 4.01 4.73 3kpkA1 SER 117 H 0.03 0.50 -0.13 -0.55 8.46 8.32 3kpkA1 SER 117 HA -0.02 0.10 0.40 -0.75 4.49 4.22 3kpkA1 SER 117 HB2 0.07 -0.08 0.00 -0.04 3.95 3.90 3kpkA1 SER 117 HB3 0.05 0.06 -0.04 -0.04 3.93 3.95 3kpkA1 ASP 118 H -0.04 -0.02 -0.18 -0.55 8.40 7.61 3kpkA1 ASP 118 HA -0.85 0.05 0.40 -0.75 4.63 3.47 3kpkA1 ASP 118 HB2 -0.04 -0.00 0.05 -0.04 2.71 2.68 3kpkA1 ASP 118 HB3 -0.09 -0.02 -0.01 -0.04 2.70 2.54 3kpkA1 PRO 119 HA -0.34 0.42 0.33 -0.51 4.44 4.34 3kpkA1 PRO 119 HB2 -0.79 -0.04 0.04 -0.04 2.28 1.44 3kpkA1 PRO 119 HB3 -0.51 0.00 0.14 -0.04 2.02 1.61 3kpkA1 PRO 119 HG2 -1.18 -0.11 0.09 -0.04 2.03 0.80 3kpkA1 PRO 119 HG3 -0.65 0.11 0.04 -0.04 2.03 1.48 3kpkA1 PRO 119 HD2 -0.96 -0.01 0.21 -0.04 3.68 2.88 3kpkA1 PRO 119 HD3 -2.22 0.16 0.23 -0.04 3.65 1.77 3kpkA1 HIS 120 H -0.19 -0.03 -0.39 -0.55 8.41 7.26 3kpkA1 HIS 120 HA -0.09 0.20 0.51 -0.75 4.63 4.50 3kpkA1 HIS 120 HB2 -0.08 -0.06 -0.00 -0.04 3.26 3.08 3kpkA1 HIS 120 HB3 -0.05 0.04 0.08 -0.04 3.20 3.23 3kpkA1 HIS 120 HD2 -0.08 -0.04 -0.00 -0.04 6.97 6.79 3kpkA1 HIS 120 HE1 0.02 0.00 -0.03 -0.04 7.75 7.69 3kpkA1 GLU 121 H -0.09 0.50 -0.39 -0.55 8.60 8.07 3kpkA1 GLU 121 HA -0.01 0.22 0.95 -0.75 4.29 4.70 3kpkA1 GLU 121 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.16 3kpkA1 GLU 121 HB3 -0.01 -0.10 -0.10 -0.04 1.99 1.74 3kpkA1 GLU 121 HG2 -0.07 0.25 -0.12 -0.04 2.34 2.35 3kpkA1 GLU 121 HG3 -0.03 0.15 -0.20 -0.04 2.34 2.22 3kpkA1 GLY 122 H -0.08 0.35 -0.14 -0.55 8.43 8.02 3kpkA1 GLY 122 HA2 -0.03 0.03 0.42 -0.51 4.01 3.93 3kpkA1 GLY 122 HA3 -0.04 0.09 0.31 -0.51 4.01 3.87 3kpkA1 PRO 123 HA -0.03 0.15 0.43 -0.51 4.44 4.49 3kpkA1 PRO 123 HB2 -0.03 -0.06 -0.28 -0.04 2.28 1.86 3kpkA1 PRO 123 HB3 -0.01 0.17 -0.03 -0.04 2.02 2.12 3kpkA1 PRO 123 HG2 -0.02 0.01 -0.06 -0.04 2.03 1.92 3kpkA1 PRO 123 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 3kpkA1 PRO 123 HD2 -0.03 0.07 0.06 -0.04 3.68 3.74 3kpkA1 PRO 123 HD3 -0.02 0.06 0.19 -0.04 3.65 3.84 3kpkA1 VAL 124 H -0.07 0.11 -0.30 -0.55 8.24 7.43 3kpkA1 VAL 124 HA -0.13 0.00 0.54 -0.75 4.13 3.78 3kpkA1 VAL 124 HB -0.07 0.09 0.04 -0.04 2.12 2.14 3kpkA1 VAL 124 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 3kpkA1 VAL 124 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.68 3kpkA1 GLN 125 H -0.20 0.88 0.27 -0.55 8.47 8.88 3kpkA1 GLN 125 HA -0.20 0.11 0.65 -0.75 4.36 4.17 3kpkA1 GLN 125 HB2 -0.12 0.15 0.24 -0.04 2.15 2.38 3kpkA1 GLN 125 HB3 -0.06 -0.20 0.23 -0.04 2.02 1.94 3kpkA1 GLN 125 HG2 -0.05 0.20 0.01 -0.04 2.40 2.51 3kpkA1 GLN 125 HG3 0.09 -0.01 0.05 -0.04 2.39 2.48 3kpkA1 GLN 125 HE21 -0.18 0.51 0.10 -0.04 6.97 7.36 3kpkA1 GLN 125 HE22 -0.11 -0.07 -0.44 -0.04 7.69 7.03 3kpkA1 SER 126 H -0.11 0.29 0.22 -0.55 8.46 8.32 3kpkA1 SER 126 HA -0.00 0.16 0.77 -0.75 4.49 4.66 3kpkA1 SER 126 HB2 0.26 0.21 0.00 -0.04 3.95 4.38 3kpkA1 SER 126 HB3 -0.10 0.01 0.04 -0.04 3.93 3.85 3kpkA1 ILE 127 H -0.03 0.18 0.04 -0.55 8.25 7.89 3kpkA1 ILE 127 HA -0.01 0.22 0.72 -0.75 4.18 4.35 3kpkA1 ILE 127 HB -0.15 -0.03 -0.05 -0.04 1.89 1.62 3kpkA1 ILE 127 HG12 -0.53 0.08 -0.07 -0.04 1.49 0.94 3kpkA1 ILE 127 HG13 -0.23 -0.04 -0.08 -0.04 1.21 0.83 3kpkA1 ILE 127 HG23 -0.57 0.03 -0.18 -0.04 0.93 0.17 3kpkA1 ILE 127 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.57 3kpkA1 CYS 128 H 0.13 0.09 -0.06 -0.55 8.50 8.11 3kpkA1 CYS 128 HA 0.03 0.14 0.45 -0.75 4.58 4.45 3kpkA1 CYS 128 HB2 0.13 -0.01 0.08 -0.04 2.97 3.12 3kpkA1 CYS 128 HB3 0.02 0.02 0.06 -0.04 2.97 3.03 3kpkA1 THR 129 H 0.03 0.07 -0.10 -0.55 8.28 7.74 3kpkA1 THR 129 HA -0.07 0.28 0.92 -0.75 4.39 4.77 3kpkA1 THR 129 HB -0.11 -0.01 0.12 -0.04 4.32 4.27 3kpkA1 THR 129 HG23 -0.18 0.04 -0.10 -0.04 1.22 0.93 3kpkA1 VAL 130 H 0.01 0.21 0.09 -0.55 8.24 7.99 3kpkA1 VAL 130 HA 0.05 0.15 0.35 -0.75 4.13 3.92 3kpkA1 VAL 130 HB 0.05 0.05 0.03 -0.04 2.12 2.20 3kpkA1 VAL 130 HG13 0.12 0.02 -0.04 -0.04 0.97 1.04 3kpkA1 VAL 130 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 3kpkA1 ASP 131 H 0.06 0.07 -0.12 -0.55 8.40 7.85 3kpkA1 ASP 131 HA 0.09 0.12 0.43 -0.75 4.63 4.52 3kpkA1 ASP 131 HB2 0.01 -0.11 0.07 -0.04 2.71 2.63 3kpkA1 ASP 131 HB3 0.16 0.10 -0.07 -0.04 2.70 2.86 3kpkA1 HIS 132 H 0.08 -0.03 -0.29 -0.55 8.41 7.62 3kpkA1 HIS 132 HA 0.00 0.10 0.45 -0.75 4.63 4.43 3kpkA1 HIS 132 HB2 0.04 -0.21 0.04 -0.04 3.26 3.09 3kpkA1 HIS 132 HB3 0.01 0.18 -0.02 -0.04 3.20 3.33 3kpkA1 HIS 132 HD2 0.06 0.01 -0.13 -0.04 6.97 6.86 3kpkA1 HIS 132 HE1 0.38 0.03 0.04 -0.04 7.75 8.16 3kpkA1 ALA 133 H 0.11 0.50 -0.14 -0.55 8.40 8.33 3kpkA1 ALA 133 HA 0.05 0.11 0.52 -0.75 4.34 4.27 3kpkA1 ALA 133 HB3 0.06 -0.01 0.02 -0.04 1.41 1.43 3kpkA1 GLU 134 H 0.10 0.50 -0.18 -0.55 8.60 8.49 3kpkA1 GLU 134 HA 0.16 0.09 0.49 -0.75 4.29 4.28 3kpkA1 GLU 134 HB2 0.10 0.13 0.20 -0.04 2.09 2.48 3kpkA1 GLU 134 HB3 0.11 -0.01 0.02 -0.04 1.99 2.07 3kpkA1 GLU 134 HG2 0.09 0.01 0.07 -0.04 2.34 2.47 3kpkA1 GLU 134 HG3 0.08 0.04 0.05 -0.04 2.34 2.47 3kpkA1 ARG 135 H 0.10 0.37 -0.11 -0.55 8.46 8.27 3kpkA1 ARG 135 HA 0.06 0.01 0.43 -0.75 4.34 4.09 3kpkA1 ARG 135 HB2 0.03 -0.01 0.17 -0.04 1.90 2.04 3kpkA1 ARG 135 HB3 -0.04 0.11 0.18 -0.04 1.80 2.01 3kpkA1 ARG 135 HG2 -0.07 0.06 -0.02 -0.04 1.67 1.60 3kpkA1 ARG 135 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 3kpkA1 ARG 135 HD2 -0.34 -0.08 -0.04 -0.04 3.22 2.72 3kpkA1 ARG 135 HD3 -0.41 -0.08 -0.03 -0.04 3.22 2.66 3kpkA1 ALA 136 H 0.10 0.57 -0.09 -0.55 8.40 8.43 3kpkA1 ALA 136 HA 0.21 0.01 0.45 -0.75 4.34 4.25 3kpkA1 ALA 136 HB3 0.15 0.02 0.15 -0.04 1.41 1.69 3kpkA1 PHE 137 H 0.29 0.53 -0.06 -0.55 8.34 8.54 3kpkA1 PHE 137 HA 0.11 0.17 0.42 -0.75 4.62 4.57 3kpkA1 PHE 137 HB2 0.08 0.10 0.11 -0.04 3.15 3.40 3kpkA1 PHE 137 HB3 0.08 -0.01 0.18 -0.04 3.06 3.28 3kpkA1 PHE 137 HD2 0.05 0.04 -0.10 -0.04 7.28 7.23 3kpkA1 PHE 137 HE2 0.14 0.04 -0.11 -0.04 7.38 7.41 3kpkA1 PHE 137 HZ 0.12 0.01 -0.05 -0.04 7.32 7.36 3kpkA1 ALA 138 H 0.14 0.58 -0.07 -0.55 8.40 8.51 3kpkA1 ALA 138 HA -0.16 -0.03 0.40 -0.75 4.34 3.80 3kpkA1 ALA 138 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 3kpkA1 GLU 139 H 0.06 0.53 -0.18 -0.55 8.60 8.47 3kpkA1 GLU 139 HA -0.02 -0.01 0.52 -0.75 4.29 4.04 3kpkA1 GLU 139 HB2 0.09 -0.03 0.15 -0.04 2.09 2.26 3kpkA1 GLU 139 HB3 0.31 0.10 0.21 -0.04 1.99 2.57 3kpkA1 GLU 139 HG2 0.49 -0.03 -0.04 -0.04 2.34 2.71 3kpkA1 GLU 139 HG3 0.11 -0.03 0.15 -0.04 2.34 2.53 3kpkA1 TYR 140 H -0.07 0.58 -0.07 -0.55 8.29 8.17 3kpkA1 TYR 140 HA -1.16 -0.02 0.49 -0.75 4.56 3.11 3kpkA1 TYR 140 HB2 -0.66 -0.00 0.14 -0.04 3.06 2.50 3kpkA1 TYR 140 HB3 -0.38 0.21 0.27 -0.04 2.98 3.04 3kpkA1 TYR 140 HD2 -0.57 -0.00 -0.04 -0.04 7.15 6.50 3kpkA1 TYR 140 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.70 3kpkA1 GLN 141 H -0.40 0.56 -0.13 -0.55 8.47 7.96 3kpkA1 GLN 141 HA -0.44 0.02 0.47 -0.75 4.36 3.65 3kpkA1 GLN 141 HB2 -0.33 0.17 0.17 -0.04 2.15 2.12 3kpkA1 GLN 141 HB3 -0.23 -0.06 -0.01 -0.04 2.02 1.68 3kpkA1 GLN 141 HG2 -0.28 -0.02 0.02 -0.04 2.40 2.07 3kpkA1 GLN 141 HG3 -0.84 0.04 -0.02 -0.04 2.39 1.54 3kpkA1 GLN 141 HE21 0.12 -0.07 -0.02 -0.04 6.97 6.96 3kpkA1 GLN 141 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 3kpkA1 ALA 142 H -0.20 0.37 -0.21 -0.55 8.40 7.81 3kpkA1 ALA 142 HA -0.12 -0.02 0.53 -0.75 4.34 3.97 3kpkA1 ALA 142 HB3 -0.07 0.05 0.14 -0.04 1.41 1.48 3kpkA1 LEU 143 H -0.28 0.44 -0.23 -0.55 8.37 7.76 3kpkA1 LEU 143 HA -0.12 0.09 0.27 -0.75 4.35 3.83 3kpkA1 LEU 143 HB2 -0.18 -0.02 0.01 -0.04 1.64 1.42 3kpkA1 LEU 143 HB3 -0.52 0.23 0.19 -0.04 1.64 1.50 3kpkA1 LEU 143 HG -0.21 0.03 -0.30 -0.04 1.64 1.11 3kpkA1 LEU 143 HD13 -0.03 0.04 -0.04 -0.04 0.93 0.86 3kpkA1 LEU 143 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 3kpkA1 LEU 144 H -0.43 0.42 -0.18 -0.55 8.37 7.63 3kpkA1 LEU 144 HA -0.24 0.01 0.35 -0.75 4.35 3.72 3kpkA1 LEU 144 HB2 -0.37 0.05 0.20 -0.04 1.64 1.47 3kpkA1 LEU 144 HB3 -0.20 -0.04 -0.04 -0.04 1.64 1.32 3kpkA1 LEU 144 HG -0.20 -0.03 0.02 -0.04 1.64 1.39 3kpkA1 LEU 144 HD13 -0.50 0.01 -0.05 -0.04 0.93 0.35 3kpkA1 LEU 144 HD23 -0.44 -0.01 -0.07 -0.04 0.89 0.33 3kpkA1 ARG 145 H -0.16 0.32 -0.37 -0.55 8.46 7.69 3kpkA1 ARG 145 HA -0.08 0.01 0.61 -0.75 4.34 4.13 3kpkA1 ARG 145 HB2 -0.09 0.09 0.13 -0.04 1.90 1.99 3kpkA1 ARG 145 HB3 -0.06 -0.11 0.07 -0.04 1.80 1.66 3kpkA1 ARG 145 HG2 -0.08 -0.07 0.01 -0.04 1.67 1.49 3kpkA1 ARG 145 HG3 -0.12 0.33 0.08 -0.04 1.67 1.92 3kpkA1 ARG 145 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.12 3kpkA1 ARG 145 HD3 -0.05 -0.07 0.00 -0.04 3.22 3.06 3kpkA1 GLU 146 H -0.10 0.44 -0.26 -0.55 8.60 8.13 3kpkA1 GLU 146 HA -0.05 0.11 0.86 -0.75 4.29 4.46 3kpkA1 GLU 146 HB2 -0.05 -0.01 0.18 -0.04 2.09 2.17 3kpkA1 GLU 146 HB3 -0.03 -0.06 0.12 -0.04 1.99 1.97 3kpkA1 GLU 146 HG2 -0.04 0.12 -0.40 -0.04 2.34 1.97 3kpkA1 GLU 146 HG3 -0.05 0.02 -0.14 -0.04 2.34 2.12 3kpkA1 PRO 147 HA -0.08 -0.00 0.38 -0.51 4.44 4.23 3kpkA1 PRO 147 HB2 -0.03 -0.02 0.10 -0.04 2.28 2.28 3kpkA1 PRO 147 HB3 -0.04 0.03 0.00 -0.04 2.02 1.97 3kpkA1 PRO 147 HG2 -0.04 -0.07 0.06 -0.04 2.03 1.94 3kpkA1 PRO 147 HG3 -0.07 0.03 0.06 -0.04 2.03 2.01 3kpkA1 PRO 147 HD2 -0.05 0.01 0.01 -0.04 3.68 3.61 3kpkA1 PRO 147 HD3 -0.08 0.20 -0.52 -0.04 3.65 3.21 3kpkA1 GLY 148 H -0.04 0.21 0.27 -0.55 8.43 8.32 3kpkA1 GLY 148 HA2 -0.01 0.08 0.61 -0.51 4.01 4.18 3kpkA1 GLY 148 HA3 -0.01 0.04 0.42 -0.51 4.01 3.94 3kpkA1 PRO 149 HA 0.01 0.11 0.58 -0.51 4.44 4.63 3kpkA1 PRO 149 HB2 -0.00 0.20 0.05 -0.04 2.28 2.48 3kpkA1 PRO 149 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 3kpkA1 PRO 149 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.98 3kpkA1 PRO 149 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3kpkA1 PRO 149 HD2 -0.00 0.00 0.14 -0.04 3.68 3.78 3kpkA1 PRO 149 HD3 -0.00 0.18 0.27 -0.04 3.65 4.06 3kpkA1 ILE 150 H -0.03 0.73 0.53 -0.55 8.25 8.93 3kpkA1 ILE 150 HA -0.03 0.30 1.04 -0.75 4.18 4.73 3kpkA1 ILE 150 HB -0.54 -0.04 0.32 -0.04 1.89 1.60 3kpkA1 ILE 150 HG12 0.08 -0.00 0.02 -0.04 1.49 1.54 3kpkA1 ILE 150 HG13 -0.10 0.14 0.06 -0.04 1.21 1.26 3kpkA1 ILE 150 HG23 -0.46 -0.03 -0.14 -0.04 0.93 0.26 3kpkA1 ILE 150 HD13 -0.34 -0.01 -0.01 -0.04 0.88 0.48 3kpkA1 VAL 151 H -0.10 0.59 0.38 -0.55 8.24 8.56 3kpkA1 VAL 151 HA 0.06 0.27 1.00 -0.75 4.13 4.71 3kpkA1 VAL 151 HB -0.06 -0.07 0.02 -0.04 2.12 1.97 3kpkA1 VAL 151 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.63 3kpkA1 VAL 151 HG23 -0.01 0.02 -0.34 -0.04 0.95 0.57 3kpkA1 ILE 152 H 0.12 0.65 0.35 -0.55 8.25 8.83 3kpkA1 ILE 152 HA -0.02 0.26 1.01 -0.75 4.18 4.68 3kpkA1 ILE 152 HB 0.36 0.00 0.06 -0.04 1.89 2.27 3kpkA1 ILE 152 HG12 0.06 -0.01 -0.07 -0.04 1.49 1.42 3kpkA1 ILE 152 HG13 -0.01 -0.07 -0.48 -0.04 1.21 0.61 3kpkA1 ILE 152 HG23 0.27 -0.02 -0.02 -0.04 0.93 1.12 3kpkA1 ILE 152 HD13 0.12 0.01 -0.15 -0.04 0.88 0.82 3kpkA1 GLY 153 H -0.09 0.55 0.44 -0.55 8.43 8.79 3kpkA1 GLY 153 HA2 -0.95 -0.08 0.34 -0.51 4.01 2.81 3kpkA1 GLY 153 HA3 -0.56 0.34 0.71 -0.51 4.01 3.99 3kpkA1 ALA 154 H -0.25 0.63 0.40 -0.55 8.40 8.64 3kpkA1 ALA 154 HA -0.13 0.07 0.98 -0.75 4.34 4.49 3kpkA1 ALA 154 HB3 -0.04 -0.04 0.01 -0.04 1.41 1.30 3kpkA1 MET 155 H -0.11 0.71 0.15 -0.55 8.47 8.67 3kpkA1 MET 155 HA -0.04 0.04 0.35 -0.75 4.52 4.11 3kpkA1 MET 155 HB2 -0.09 -0.07 0.03 -0.04 2.15 1.98 3kpkA1 MET 155 HB3 -0.04 0.07 0.10 -0.04 2.03 2.12 3kpkA1 MET 155 HG2 -0.04 0.06 -0.25 -0.04 2.63 2.36 3kpkA1 MET 155 HG3 -0.01 -0.00 -0.07 -0.04 2.56 2.43 3kpkA1 MET 155 HE3 0.02 0.02 -0.15 -0.04 2.10 1.95 3kpkA1 ALA 156 H -0.02 0.05 0.19 -0.55 8.40 8.08 3kpkA1 ALA 156 HA 0.01 0.16 0.62 -0.75 4.34 4.38 3kpkA1 ALA 156 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 3kpkA1 GLY 157 H 0.02 1.06 0.18 -0.55 8.43 9.15 3kpkA1 GLY 157 HA2 0.00 -0.03 0.03 -0.51 4.01 3.50 3kpkA1 GLY 157 HA3 -0.02 0.07 0.37 -0.51 4.01 3.92 3kpkA1 ALA 158 H -0.10 0.42 -0.63 -0.55 8.40 7.54 3kpkA1 ALA 158 HA -0.42 0.06 0.36 -0.75 4.34 3.58 3kpkA1 ALA 158 HB3 -0.54 -0.02 -0.16 -0.04 1.41 0.65 3kpkA1 SER 159 H -0.66 -0.01 0.15 -0.55 8.46 7.40 3kpkA1 SER 159 HA -0.02 0.41 0.75 -0.75 4.49 4.89 3kpkA1 SER 159 HB2 0.03 0.03 -0.44 -0.04 3.95 3.53 3kpkA1 SER 159 HB3 -0.05 0.04 -0.24 -0.04 3.93 3.65 3kpkA1 ALA 160 H -0.58 0.04 0.04 -0.55 8.40 7.35 3kpkA1 ALA 160 HA 0.03 0.16 0.79 -0.75 4.34 4.57 3kpkA1 ALA 160 HB3 -0.01 0.02 0.13 -0.04 1.41 1.52 3kpkA1 PHE 161 H 0.25 0.40 -0.12 -0.55 8.34 8.31 3kpkA1 PHE 161 HA 0.13 0.13 0.38 -0.75 4.62 4.51 3kpkA1 PHE 161 HB2 0.22 0.06 -0.01 -0.04 3.15 3.38 3kpkA1 PHE 161 HB3 0.36 -0.06 -0.05 -0.04 3.06 3.28 3kpkA1 PHE 161 HD2 0.09 0.13 -0.25 -0.04 7.28 7.21 3kpkA1 PHE 161 HE2 -0.00 0.15 -0.06 -0.04 7.38 7.43 3kpkA1 PHE 161 HZ -0.05 0.14 -0.09 -0.04 7.32 7.29 3kpkA1 GLY 162 H 0.36 0.15 -0.05 -0.55 8.43 8.35 3kpkA1 GLY 162 HA2 0.42 0.02 0.30 -0.51 4.01 4.24 3kpkA1 GLY 162 HA3 0.29 0.08 0.24 -0.51 4.01 4.11 3kpkA1 PRO 163 HA 0.17 0.04 0.41 -0.51 4.44 4.54 3kpkA1 PRO 163 HB2 0.08 0.11 -0.05 -0.04 2.28 2.38 3kpkA1 PRO 163 HB3 0.08 0.06 0.03 -0.04 2.02 2.15 3kpkA1 PRO 163 HG2 0.08 0.05 0.01 -0.04 2.03 2.14 3kpkA1 PRO 163 HG3 0.08 0.05 0.03 -0.04 2.03 2.15 3kpkA1 PRO 163 HD2 0.15 0.04 -0.47 -0.04 3.68 3.35 3kpkA1 PRO 163 HD3 0.15 0.06 0.00 -0.04 3.65 3.82 3kpkA1 ALA 164 H 0.19 0.29 -0.39 -0.55 8.40 7.95 3kpkA1 ALA 164 HA 0.18 0.08 0.49 -0.75 4.34 4.33 3kpkA1 ALA 164 HB3 0.12 0.03 0.03 -0.04 1.41 1.54 3kpkA1 TYR 165 H 0.38 0.34 -0.04 -0.55 8.29 8.42 3kpkA1 TYR 165 HA 0.03 0.07 0.43 -0.75 4.56 4.34 3kpkA1 TYR 165 HB2 0.16 0.06 0.11 -0.04 3.06 3.35 3kpkA1 TYR 165 HB3 0.05 0.00 -0.05 -0.04 2.98 2.94 3kpkA1 TYR 165 HD2 -0.04 0.11 -0.10 -0.04 7.15 7.08 3kpkA1 TYR 165 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.63 3kpkA1 GLU 166 H 0.30 0.59 -0.10 -0.55 8.60 8.84 3kpkA1 GLU 166 HA 0.22 0.01 0.27 -0.75 4.29 4.03 3kpkA1 GLU 166 HB2 0.22 -0.07 0.01 -0.04 2.09 2.20 3kpkA1 GLU 166 HB3 0.23 0.04 0.10 -0.04 1.99 2.33 3kpkA1 GLU 166 HG2 0.29 0.05 -0.32 -0.04 2.34 2.32 3kpkA1 GLU 166 HG3 0.30 0.03 -0.07 -0.04 2.34 2.56 3kpkA1 TYR 167 H 0.30 0.58 -0.20 -0.55 8.29 8.43 3kpkA1 TYR 167 HA 0.01 0.01 0.30 -0.75 4.56 4.13 3kpkA1 TYR 167 HB2 0.08 0.01 0.11 -0.04 3.06 3.23 3kpkA1 TYR 167 HB3 0.10 0.07 0.08 -0.04 2.98 3.18 3kpkA1 TYR 167 HD2 0.00 -0.02 -0.08 -0.04 7.15 7.02 3kpkA1 TYR 167 HE2 -0.03 0.02 -0.26 -0.04 6.85 6.54 3kpkA1 ALA 168 H 0.24 0.55 -0.16 -0.55 8.40 8.49 3kpkA1 ALA 168 HA 0.25 0.04 0.40 -0.75 4.34 4.27 3kpkA1 ALA 168 HB3 0.19 0.00 0.03 -0.04 1.41 1.59 3kpkA1 MET 169 H 0.09 0.61 -0.18 -0.55 8.47 8.44 3kpkA1 MET 169 HA -0.00 0.06 0.37 -0.75 4.52 4.19 3kpkA1 MET 169 HB2 0.11 0.07 0.09 -0.04 2.15 2.38 3kpkA1 MET 169 HB3 0.08 -0.06 -0.01 -0.04 2.03 2.00 3kpkA1 MET 169 HG2 0.07 0.12 -0.00 -0.04 2.63 2.77 3kpkA1 MET 169 HG3 0.09 -0.11 -0.08 -0.04 2.56 2.42 3kpkA1 MET 169 HE3 0.01 0.02 -0.07 -0.04 2.10 2.02 3kpkA1 ILE 170 H -0.06 0.59 -0.06 -0.55 8.25 8.17 3kpkA1 ILE 170 HA -0.13 0.06 0.51 -0.75 4.18 3.86 3kpkA1 ILE 170 HB -1.54 -0.02 0.05 -0.04 1.89 0.34 3kpkA1 ILE 170 HG12 -0.14 0.23 0.07 -0.04 1.49 1.61 3kpkA1 ILE 170 HG13 -0.56 0.08 -0.12 -0.04 1.21 0.56 3kpkA1 ILE 170 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 3kpkA1 ILE 170 HD13 -0.24 -0.03 -0.24 -0.04 0.88 0.32 3kpkA1 VAL 171 H -0.26 0.54 -0.21 -0.55 8.24 7.77 3kpkA1 VAL 171 HA -0.40 0.06 0.55 -0.75 4.13 3.59 3kpkA1 VAL 171 HB 0.02 0.12 0.15 -0.04 2.12 2.37 3kpkA1 VAL 171 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 3kpkA1 VAL 171 HG23 -0.77 0.02 -0.01 -0.04 0.95 0.14 3kpkA1 ALA 172 H 0.13 0.52 -0.09 -0.55 8.40 8.42 3kpkA1 ALA 172 HA 0.28 0.04 0.40 -0.75 4.34 4.31 3kpkA1 ALA 172 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3kpkA1 SER 173 H 0.06 0.51 -0.19 -0.55 8.46 8.29 3kpkA1 SER 173 HA 0.12 -0.03 0.40 -0.75 4.49 4.23 3kpkA1 SER 173 HB2 0.16 -0.03 0.13 -0.04 3.95 4.17 3kpkA1 SER 173 HB3 0.20 0.07 0.22 -0.04 3.93 4.38 3kpkA1 ASP 174 H 0.08 0.66 -0.12 -0.55 8.40 8.47 3kpkA1 ASP 174 HA 0.34 -0.03 0.43 -0.75 4.63 4.61 3kpkA1 ASP 174 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 3kpkA1 ASP 174 HB3 0.03 0.06 0.15 -0.04 2.70 2.91 3kpkA1 LEU 175 H 0.15 0.77 -0.07 -0.55 8.37 8.68 3kpkA1 LEU 175 HA 0.13 0.04 0.39 -0.75 4.35 4.15 3kpkA1 LEU 175 HB2 0.16 0.21 0.19 -0.04 1.64 2.16 3kpkA1 LEU 175 HB3 0.11 -0.13 -0.04 -0.04 1.64 1.54 3kpkA1 LEU 175 HG 0.08 0.03 -0.16 -0.04 1.64 1.55 3kpkA1 LEU 175 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 3kpkA1 LEU 175 HD23 0.15 0.01 -0.11 -0.04 0.89 0.90 3kpkA1 LYS 176 H 0.11 0.63 -0.13 -0.55 8.42 8.47 3kpkA1 LYS 176 HA 0.06 -0.14 0.47 -0.75 4.32 3.96 3kpkA1 LYS 176 HB2 0.08 0.19 0.23 -0.04 1.87 2.32 3kpkA1 LYS 176 HB3 0.05 -0.05 0.04 -0.04 1.79 1.80 3kpkA1 LYS 176 HG2 0.05 -0.06 0.06 -0.04 1.46 1.47 3kpkA1 LYS 176 HG3 0.07 -0.07 0.07 -0.04 1.46 1.49 3kpkA1 LYS 176 HD2 0.05 0.02 -0.00 -0.04 1.69 1.71 3kpkA1 LYS 176 HD3 0.07 0.15 -0.07 -0.04 1.68 1.79 3kpkA1 LYS 176 HE2 0.05 -0.00 0.02 -0.04 2.99 3.01 3kpkA1 LYS 176 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 3kpkA1 LYS 177 H 0.10 0.62 0.01 -0.55 8.42 8.60 3kpkA1 LYS 177 HA 0.04 -0.05 0.39 -0.75 4.32 3.94 3kpkA1 LYS 177 HB2 0.08 0.09 0.17 -0.04 1.87 2.18 3kpkA1 LYS 177 HB3 0.09 0.10 0.05 -0.04 1.79 2.00 3kpkA1 LYS 177 HG2 -0.00 -0.01 0.11 -0.04 1.46 1.53 3kpkA1 LYS 177 HG3 -0.01 -0.07 0.08 -0.04 1.46 1.41 3kpkA1 LYS 177 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.61 3kpkA1 LYS 177 HD3 -0.13 -0.07 0.01 -0.04 1.68 1.45 3kpkA1 LYS 177 HE2 0.09 0.10 -0.02 -0.04 2.99 3.12 3kpkA1 LYS 177 HE3 -0.37 -0.03 -0.02 -0.04 2.99 2.53 3kpkA1 ARG 178 H 0.08 0.36 -0.68 -0.55 8.46 7.67 3kpkA1 ARG 178 HA 0.04 0.10 0.80 -0.75 4.34 4.53 3kpkA1 ARG 178 HB2 0.06 0.08 0.13 -0.04 1.90 2.13 3kpkA1 ARG 178 HB3 0.03 -0.04 0.13 -0.04 1.80 1.87 3kpkA1 ARG 178 HG2 0.08 -0.06 -0.02 -0.04 1.67 1.63 3kpkA1 ARG 178 HG3 0.13 0.11 -0.06 -0.04 1.67 1.80 3kpkA1 ARG 178 HD2 0.10 0.00 -0.08 -0.04 3.22 3.19 3kpkA1 ARG 178 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 3kpkA1 GLY 179 H 0.04 0.78 -0.08 -0.55 8.43 8.62 3kpkA1 GLY 179 HA2 0.03 -0.05 0.40 -0.51 4.01 3.87 3kpkA1 GLY 179 HA3 0.02 0.00 0.50 -0.51 4.01 4.02 3kpkA1 MET 180 H 0.04 0.55 -0.02 -0.55 8.47 8.49 3kpkA1 MET 180 HA -0.00 0.20 0.74 -0.75 4.52 4.71 3kpkA1 MET 180 HB2 -0.00 0.09 -0.14 -0.04 2.15 2.06 3kpkA1 MET 180 HB3 0.01 -0.03 0.01 -0.04 2.03 1.97 3kpkA1 MET 180 HG2 -0.10 -0.02 0.01 -0.04 2.63 2.47 3kpkA1 MET 180 HG3 -0.05 -0.05 0.07 -0.04 2.56 2.49 3kpkA1 MET 180 HE3 -0.02 -0.02 0.10 -0.04 2.10 2.12 3kpkA1 ARG 181 H 0.04 0.07 -0.16 -0.55 8.46 7.87 3kpkA1 ARG 181 HA 0.08 0.10 0.21 -0.75 4.34 3.97 3kpkA1 ARG 181 HB2 0.08 -0.04 -0.08 -0.04 1.90 1.82 3kpkA1 ARG 181 HB3 0.05 -0.06 0.07 -0.04 1.80 1.82 3kpkA1 ARG 181 HG2 0.07 -0.00 -0.02 -0.04 1.67 1.67 3kpkA1 ARG 181 HG3 0.08 0.05 -0.25 -0.04 1.67 1.51 3kpkA1 ARG 181 HD2 0.16 -0.02 0.05 -0.04 3.22 3.38 3kpkA1 ARG 181 HD3 0.14 0.02 0.07 -0.04 3.22 3.42 3kpkA1 ASP 182 H 0.03 0.08 -0.14 -0.55 8.40 7.82 3kpkA1 ASP 182 HA 0.04 0.12 0.28 -0.75 4.63 4.31 3kpkA1 ASP 182 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 3kpkA1 ASP 182 HB3 0.03 -0.04 0.06 -0.04 2.70 2.70 3kpkA1 LYS 183 H 0.02 0.27 -0.90 -0.55 8.42 7.25 3kpkA1 LYS 183 HA 0.01 0.07 0.62 -0.75 4.32 4.26 3kpkA1 LYS 183 HB2 -0.01 0.23 0.07 -0.04 1.87 2.12 3kpkA1 LYS 183 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.82 3kpkA1 LYS 183 HG2 -0.02 0.02 0.05 -0.04 1.46 1.47 3kpkA1 LYS 183 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3kpkA1 LYS 183 HD2 0.00 -0.11 -0.21 -0.04 1.69 1.33 3kpkA1 LYS 183 HD3 -0.00 0.07 -0.02 -0.04 1.68 1.68 3kpkA1 LYS 183 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 3kpkA1 LYS 183 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 3kpkA1 ILE 184 H 0.03 0.44 -0.21 -0.55 8.25 7.96 3kpkA1 ILE 184 HA 0.00 0.16 0.66 -0.75 4.18 4.24 3kpkA1 ILE 184 HB 0.08 0.06 0.11 -0.04 1.89 2.11 3kpkA1 ILE 184 HG12 0.03 0.12 0.04 -0.04 1.49 1.63 3kpkA1 ILE 184 HG13 0.01 -0.11 0.00 -0.04 1.21 1.07 3kpkA1 ILE 184 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 3kpkA1 ILE 184 HD13 -0.04 0.05 -0.08 -0.04 0.88 0.77 3kpkA1 PRO 185 HA 0.02 0.04 0.32 -0.51 4.44 4.32 3kpkA1 PRO 185 HB2 0.02 -0.04 0.02 -0.04 2.28 2.23 3kpkA1 PRO 185 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 3kpkA1 PRO 185 HG2 0.00 -0.08 -0.02 -0.04 2.03 1.90 3kpkA1 PRO 185 HG3 0.00 0.10 0.03 -0.04 2.03 2.12 3kpkA1 PRO 185 HD2 0.00 0.21 -0.17 -0.04 3.68 3.69 3kpkA1 PRO 185 HD3 -0.00 0.39 0.17 -0.04 3.65 4.17 3kpkA1 SER 186 H 0.04 0.21 -0.09 -0.55 8.46 8.07 3kpkA1 SER 186 HA 0.10 0.17 0.59 -0.75 4.49 4.60 3kpkA1 SER 186 HB2 0.09 -0.04 0.01 -0.04 3.95 3.98 3kpkA1 SER 186 HB3 0.06 0.12 -0.14 -0.04 3.93 3.92 3kpkA1 PHE 187 H 0.22 0.30 0.18 -0.55 8.34 8.49 3kpkA1 PHE 187 HA 0.07 0.15 0.95 -0.75 4.62 5.04 3kpkA1 PHE 187 HB2 0.06 0.04 -0.07 -0.04 3.15 3.14 3kpkA1 PHE 187 HB3 0.06 0.16 0.24 -0.04 3.06 3.47 3kpkA1 PHE 187 HD2 0.07 0.07 -0.11 -0.04 7.28 7.27 3kpkA1 PHE 187 HE2 0.07 -0.07 -0.09 -0.04 7.38 7.25 3kpkA1 PHE 187 HZ 0.01 0.02 0.05 -0.04 7.32 7.37 3kpkA1 THR 188 H 0.34 0.58 0.31 -0.55 8.28 8.96 3kpkA1 THR 188 HA 0.25 0.20 1.08 -0.75 4.39 5.17 3kpkA1 THR 188 HB 0.23 -0.01 -0.02 -0.04 4.32 4.48 3kpkA1 THR 188 HG23 0.12 -0.01 -0.12 -0.04 1.22 1.17 3kpkA1 PHE 189 H 0.29 0.84 0.35 -0.55 8.34 9.27 3kpkA1 PHE 189 HA 0.09 0.46 1.02 -0.75 4.62 5.43 3kpkA1 PHE 189 HB2 0.02 0.01 -0.11 -0.04 3.15 3.03 3kpkA1 PHE 189 HB3 0.03 -0.10 0.06 -0.04 3.06 3.00 3kpkA1 PHE 189 HD2 -0.00 0.01 -0.19 -0.04 7.28 7.05 3kpkA1 PHE 189 HE2 -0.23 -0.04 -0.30 -0.04 7.38 6.77 3kpkA1 PHE 189 HZ -0.97 -0.12 -0.17 -0.04 7.32 6.03 3kpkA1 ILE 190 H -0.39 0.52 0.26 -0.55 8.25 8.08 3kpkA1 ILE 190 HA 0.02 0.23 1.00 -0.75 4.18 4.67 3kpkA1 ILE 190 HB -0.13 -0.04 -0.08 -0.04 1.89 1.60 3kpkA1 ILE 190 HG12 -0.00 0.00 -0.42 -0.04 1.49 1.04 3kpkA1 ILE 190 HG13 -0.06 0.01 -0.24 -0.04 1.21 0.88 3kpkA1 ILE 190 HG23 -0.06 0.00 -0.35 -0.04 0.93 0.48 3kpkA1 ILE 190 HD13 0.01 0.03 -0.19 -0.04 0.88 0.69 3kpkA1 THR 191 H -0.01 0.68 0.29 -0.55 8.28 8.70 3kpkA1 THR 191 HA -0.09 0.24 1.05 -0.75 4.39 4.84 3kpkA1 THR 191 HB -0.14 0.02 -0.15 -0.04 4.32 4.01 3kpkA1 THR 191 HG23 0.16 0.04 -0.12 -0.04 1.22 1.26 3kpkA1 SER 192 H 0.12 0.25 0.13 -0.55 8.46 8.41 3kpkA1 SER 192 HA 0.00 0.21 0.68 -0.75 4.49 4.63 3kpkA1 SER 192 HB2 0.04 0.05 -0.01 -0.04 3.95 3.98 3kpkA1 SER 192 HB3 0.04 0.04 -0.15 -0.04 3.93 3.82 3kpkA1 GLU 193 H -0.06 -0.06 -0.17 -0.55 8.60 7.77 3kpkA1 GLU 193 HA -0.51 0.11 0.46 -0.75 4.29 3.59 3kpkA1 GLU 193 HB2 -0.12 0.01 -0.07 -0.04 2.09 1.86 3kpkA1 GLU 193 HB3 -0.37 0.07 0.03 -0.04 1.99 1.68 3kpkA1 GLU 193 HG2 -0.82 -0.11 0.03 -0.04 2.34 1.40 3kpkA1 GLU 193 HG3 -0.92 0.07 0.01 -0.04 2.34 1.46 3kpkA1 PRO 194 HA -0.08 0.14 0.50 -0.51 4.44 4.50 3kpkA1 PRO 194 HB2 0.07 0.05 -0.02 -0.04 2.28 2.33 3kpkA1 PRO 194 HB3 -0.10 0.08 0.13 -0.04 2.02 2.09 3kpkA1 PRO 194 HG2 -0.59 -0.06 0.06 -0.04 2.03 1.40 3kpkA1 PRO 194 HG3 -0.40 0.08 0.06 -0.04 2.03 1.73 3kpkA1 PRO 194 HD2 -1.24 -0.08 0.23 -0.04 3.68 2.54 3kpkA1 PRO 194 HD3 -0.53 0.27 0.18 -0.04 3.65 3.53 3kpkA1 TYR 195 H -0.47 0.10 -0.16 -0.55 8.29 7.22 3kpkA1 TYR 195 HA 0.00 0.17 0.28 -0.75 4.56 4.27 3kpkA1 TYR 195 HB2 -0.01 0.01 0.03 -0.04 3.06 3.05 3kpkA1 TYR 195 HB3 -0.01 0.18 -0.04 -0.04 2.98 3.07 3kpkA1 TYR 195 HD2 -0.00 0.19 -0.38 -0.04 7.15 6.91 3kpkA1 TYR 195 HE2 0.02 0.03 -0.24 -0.04 6.85 6.62 3kpkA1 ILE 196 H 0.17 0.23 0.02 -0.55 8.25 8.11 3kpkA1 ILE 196 HA 0.19 -0.01 0.34 -0.75 4.18 3.95 3kpkA1 ILE 196 HB 0.07 0.05 0.09 -0.04 1.89 2.05 3kpkA1 ILE 196 HG12 0.10 -0.02 -0.05 -0.04 1.49 1.48 3kpkA1 ILE 196 HG13 0.06 0.10 -0.05 -0.04 1.21 1.28 3kpkA1 ILE 196 HG23 0.03 0.01 -0.26 -0.04 0.93 0.68 3kpkA1 ILE 196 HD13 0.23 0.00 -0.16 -0.04 0.88 0.91 3kpkA1 GLY 197 H 0.06 0.11 0.11 -0.55 8.43 8.16 3kpkA1 GLY 197 HA2 -0.30 0.01 0.18 -0.51 4.01 3.39 3kpkA1 GLY 197 HA3 -0.17 0.16 0.12 -0.51 4.01 3.61 3kpkA1 HIS 198 H -0.20 0.43 -0.30 -0.55 8.41 7.80 3kpkA1 HIS 198 HA -0.35 0.13 0.47 -0.75 4.63 4.13 3kpkA1 HIS 198 HB2 -1.48 0.11 0.05 -0.04 3.26 1.90 3kpkA1 HIS 198 HB3 -0.58 -0.05 0.14 -0.04 3.20 2.67 3kpkA1 HIS 198 HD2 -0.43 0.12 -0.01 -0.04 6.97 6.61 3kpkA1 HIS 198 HE1 -0.14 0.20 -0.18 -0.04 7.75 7.58 3kpkA1 LEU 199 H -0.16 0.11 -0.09 -0.55 8.37 7.68 3kpkA1 LEU 199 HA 0.07 -0.02 0.19 -0.75 4.35 3.84 3kpkA1 LEU 199 HB2 -0.20 0.21 -0.44 -0.04 1.64 1.17 3kpkA1 LEU 199 HB3 0.02 0.01 0.05 -0.04 1.64 1.69 3kpkA1 LEU 199 HG -0.11 -0.17 -0.40 -0.04 1.64 0.93 3kpkA1 LEU 199 HD13 -0.10 0.03 -0.14 -0.04 0.93 0.68 3kpkA1 LEU 199 HD23 0.22 -0.01 -0.13 -0.04 0.89 0.93 3kpkA1 GLY 200 H 0.24 -0.04 -0.48 -0.55 8.43 7.60 3kpkA1 GLY 200 HA2 0.22 0.01 0.21 -0.51 4.01 3.94 3kpkA1 GLY 200 HA3 0.30 0.30 0.57 -0.51 4.01 4.68 3kpkA1 ILE 201 H -0.32 0.37 -0.27 -0.55 8.25 7.48 3kpkA1 ILE 201 HA -0.11 0.24 0.86 -0.75 4.18 4.41 3kpkA1 ILE 201 HB -0.00 0.08 0.11 -0.04 1.89 2.04 3kpkA1 ILE 201 HG12 -0.19 -0.03 -0.19 -0.04 1.49 1.04 3kpkA1 ILE 201 HG13 -0.24 0.01 -0.30 -0.04 1.21 0.64 3kpkA1 ILE 201 HG23 0.27 0.01 -0.16 -0.04 0.93 1.01 3kpkA1 ILE 201 HD13 -0.45 -0.03 -0.16 -0.04 0.88 0.20 3kpkA1 GLN 202 H -1.15 -0.05 -0.04 -0.55 8.47 6.68 3kpkA1 GLN 202 HA -0.53 -0.09 0.30 -0.75 4.36 3.28 3kpkA1 GLN 202 HB2 -0.14 0.32 0.01 -0.04 2.15 2.31 3kpkA1 GLN 202 HB3 -0.07 -0.03 0.21 -0.04 2.02 2.09 3kpkA1 GLN 202 HG2 -0.06 0.03 -0.06 -0.04 2.40 2.27 3kpkA1 GLN 202 HG3 -0.03 -0.06 -0.05 -0.04 2.39 2.21 3kpkA1 GLN 202 HE21 -0.05 0.09 -0.20 -0.04 6.97 6.76 3kpkA1 GLN 202 HE22 0.05 -0.05 -0.17 -0.04 7.69 7.49 3kpkA1 GLY 203 H -0.39 0.26 -0.16 -0.55 8.43 7.60 3kpkA1 GLY 203 HA2 -0.12 0.19 0.37 -0.51 4.01 3.94 3kpkA1 GLY 203 HA3 0.01 0.04 0.36 -0.51 4.01 3.92 3kpkA1 VAL 204 H -0.13 0.09 0.05 -0.55 8.24 7.70 3kpkA1 VAL 204 HA -0.03 0.22 0.68 -0.75 4.13 4.24 3kpkA1 VAL 204 HB -0.17 0.18 -0.28 -0.04 2.12 1.81 3kpkA1 VAL 204 HG13 -0.26 -0.04 -0.11 -0.04 0.97 0.52 3kpkA1 VAL 204 HG23 0.10 -0.03 -0.35 -0.04 0.95 0.62 3kpkA1 GLY 205 H 0.03 0.25 -0.01 -0.55 8.43 8.16 3kpkA1 GLY 205 HA2 0.04 0.19 0.39 -0.51 4.01 4.12 3kpkA1 GLY 205 HA3 0.13 -0.11 0.51 -0.51 4.01 4.02 3kpkA1 ASP 206 H 0.05 0.18 0.20 -0.55 8.40 8.28 3kpkA1 ASP 206 HA -0.10 0.22 0.85 -0.75 4.63 4.85 3kpkA1 ASP 206 HB2 -0.02 0.08 0.08 -0.04 2.71 2.81 3kpkA1 ASP 206 HB3 -0.03 0.04 0.17 -0.04 2.70 2.83 3kpkA1 SER 207 H -0.30 0.66 -0.41 -0.55 8.46 7.87 3kpkA1 SER 207 HA -1.44 -0.00 0.38 -0.75 4.49 2.67 3kpkA1 SER 207 HB2 -0.46 -0.08 0.06 -0.04 3.95 3.43 3kpkA1 SER 207 HB3 -0.43 0.17 0.15 -0.04 3.93 3.78 3kpkA1 LYS 208 H -0.17 0.16 -0.27 -0.55 8.42 7.59 3kpkA1 LYS 208 HA -0.06 0.27 0.27 -0.75 4.32 4.04 3kpkA1 LYS 208 HB2 0.00 0.02 -0.02 -0.04 1.87 1.84 3kpkA1 LYS 208 HB3 -0.10 -0.06 0.04 -0.04 1.79 1.62 3kpkA1 LYS 208 HG2 -0.06 -0.04 -0.24 -0.04 1.46 1.08 3kpkA1 LYS 208 HG3 0.09 0.15 -0.02 -0.04 1.46 1.64 3kpkA1 LYS 208 HD2 -0.50 0.01 -0.09 -0.04 1.69 1.07 3kpkA1 LYS 208 HD3 -0.20 0.00 -0.06 -0.04 1.68 1.38 3kpkA1 LYS 208 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.78 3kpkA1 LYS 208 HE3 -0.15 -0.04 -0.05 -0.04 2.99 2.71 3kpkA1 GLY 209 H -0.13 0.10 -0.16 -0.55 8.43 7.69 3kpkA1 GLY 209 HA2 -0.08 0.08 0.32 -0.51 4.01 3.82 3kpkA1 GLY 209 HA3 -0.09 0.06 0.29 -0.51 4.01 3.76 3kpkA1 ILE 210 H -0.20 0.62 -0.10 -0.55 8.25 8.02 3kpkA1 ILE 210 HA -0.09 0.07 0.39 -0.75 4.18 3.80 3kpkA1 ILE 210 HB -0.30 0.07 0.03 -0.04 1.89 1.65 3kpkA1 ILE 210 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 3kpkA1 ILE 210 HG13 -0.06 -0.03 0.02 -0.04 1.21 1.10 3kpkA1 ILE 210 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.77 3kpkA1 ILE 210 HD13 0.15 -0.02 -0.07 -0.04 0.88 0.90 3kpkA1 LEU 211 H -0.26 0.60 -0.12 -0.55 8.37 8.05 3kpkA1 LEU 211 HA -0.11 0.05 0.48 -0.75 4.35 4.02 3kpkA1 LEU 211 HB2 -0.31 0.27 0.05 -0.04 1.64 1.62 3kpkA1 LEU 211 HB3 -0.29 -0.06 -0.10 -0.04 1.64 1.15 3kpkA1 LEU 211 HG -0.40 -0.01 -0.03 -0.04 1.64 1.16 3kpkA1 LEU 211 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 3kpkA1 LEU 211 HD23 -0.62 -0.03 -0.04 -0.04 0.89 0.16 3kpkA1 THR 212 H -0.11 0.51 -0.21 -0.55 8.28 7.92 3kpkA1 THR 212 HA -0.05 -0.01 0.44 -0.75 4.39 4.02 3kpkA1 THR 212 HB -0.07 0.09 0.20 -0.04 4.32 4.50 3kpkA1 THR 212 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.01 3kpkA1 LYS 213 H -0.07 0.60 -0.07 -0.55 8.42 8.32 3kpkA1 LYS 213 HA -0.05 0.02 0.45 -0.75 4.32 3.99 3kpkA1 LYS 213 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.85 3kpkA1 LYS 213 HB3 -0.07 0.14 0.16 -0.04 1.79 1.99 3kpkA1 LYS 213 HG2 -0.07 0.04 -0.29 -0.04 1.46 1.10 3kpkA1 LYS 213 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.31 3kpkA1 LYS 213 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 3kpkA1 LYS 213 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 3kpkA1 LYS 213 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3kpkA1 LYS 213 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.91 3kpkA1 GLY 214 H -0.08 0.42 -0.33 -0.55 8.43 7.89 3kpkA1 GLY 214 HA2 -0.06 0.01 0.42 -0.51 4.01 3.87 3kpkA1 GLY 214 HA3 -0.06 0.00 0.29 -0.51 4.01 3.73 3kpkA1 LEU 215 H -0.08 0.61 -0.05 -0.55 8.37 8.30 3kpkA1 LEU 215 HA -0.13 0.01 0.43 -0.75 4.35 3.90 3kpkA1 LEU 215 HB2 -0.08 0.08 0.16 -0.04 1.64 1.76 3kpkA1 LEU 215 HB3 -0.11 0.11 -0.03 -0.04 1.64 1.57 3kpkA1 LEU 215 HG -0.11 0.07 0.04 -0.04 1.64 1.61 3kpkA1 LEU 215 HD13 -0.21 -0.04 -0.10 -0.04 0.93 0.54 3kpkA1 LEU 215 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.43 3kpkA1 LYS 216 H -0.06 0.52 -0.08 -0.55 8.42 8.24 3kpkA1 LYS 216 HA -0.05 0.05 0.42 -0.75 4.32 3.98 3kpkA1 LYS 216 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 3kpkA1 LYS 216 HB3 -0.05 0.04 0.15 -0.04 1.79 1.89 3kpkA1 LYS 216 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.28 3kpkA1 LYS 216 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 3kpkA1 LYS 216 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.56 3kpkA1 LYS 216 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 3kpkA1 LYS 216 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 3kpkA1 LYS 216 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.91 3kpkA1 GLU 217 H -0.05 0.62 -0.14 -0.55 8.60 8.49 3kpkA1 GLU 217 HA -0.03 -0.03 0.40 -0.75 4.29 3.88 3kpkA1 GLU 217 HB2 -0.05 0.29 0.23 -0.04 2.09 2.52 3kpkA1 GLU 217 HB3 -0.04 0.05 0.00 -0.04 1.99 1.96 3kpkA1 GLU 217 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 3kpkA1 GLU 217 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 3kpkA1 GLU 218 H -0.08 0.37 -0.44 -0.55 8.60 7.91 3kpkA1 GLU 218 HA -0.04 0.10 0.63 -0.75 4.29 4.23 3kpkA1 GLU 218 HB2 -0.18 0.03 0.04 -0.04 2.09 1.95 3kpkA1 GLU 218 HB3 -0.13 -0.05 0.11 -0.04 1.99 1.88 3kpkA1 GLU 218 HG2 -0.06 0.21 0.00 -0.04 2.34 2.46 3kpkA1 GLU 218 HG3 -0.06 -0.09 -0.02 -0.04 2.34 2.13 3kpkA1 GLY 219 H -0.06 0.47 -0.36 -0.55 8.43 7.94 3kpkA1 GLY 219 HA2 -0.03 0.00 0.30 -0.51 4.01 3.77 3kpkA1 GLY 219 HA3 -0.01 0.02 0.41 -0.51 4.01 3.91 3kpkA1 ILE 220 H -0.12 0.49 -0.07 -0.55 8.25 8.00 3kpkA1 ILE 220 HA -0.09 0.37 0.90 -0.75 4.18 4.61 3kpkA1 ILE 220 HB -0.21 -0.10 0.03 -0.04 1.89 1.56 3kpkA1 ILE 220 HG12 -1.56 0.04 -0.18 -0.04 1.49 -0.25 3kpkA1 ILE 220 HG13 -0.51 0.09 -0.44 -0.04 1.21 0.32 3kpkA1 ILE 220 HG23 -0.04 -0.03 -0.35 -0.04 0.93 0.46 3kpkA1 ILE 220 HD13 -0.58 -0.04 -0.13 -0.04 0.88 0.09 3kpkA1 GLU 221 H 0.08 0.54 0.31 -0.55 8.60 8.98 3kpkA1 GLU 221 HA -0.05 0.05 0.59 -0.75 4.29 4.13 3kpkA1 GLU 221 HB2 0.07 0.08 0.11 -0.04 2.09 2.31 3kpkA1 GLU 221 HB3 0.16 -0.04 0.10 -0.04 1.99 2.17 3kpkA1 GLU 221 HG2 -0.23 -0.01 -0.09 -0.04 2.34 1.97 3kpkA1 GLU 221 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.26 3kpkA1 ALA 222 H -0.17 0.18 0.20 -0.55 8.40 8.06 3kpkA1 ALA 222 HA 0.17 0.30 1.09 -0.75 4.34 5.14 3kpkA1 ALA 222 HB3 0.07 -0.02 -0.06 -0.04 1.41 1.36 3kpkA1 TYR 223 H 0.26 0.72 0.36 -0.55 8.29 9.08 3kpkA1 TYR 223 HA 0.05 0.13 0.95 -0.75 4.56 4.93 3kpkA1 TYR 223 HB2 0.02 -0.04 0.06 -0.04 3.06 3.06 3kpkA1 TYR 223 HB3 0.02 0.07 -0.05 -0.04 2.98 2.97 3kpkA1 TYR 223 HD2 0.03 0.05 -0.14 -0.04 7.15 7.05 3kpkA1 TYR 223 HE2 0.03 0.01 -0.14 -0.04 6.85 6.70 3kpkA1 THR 224 H 0.12 0.17 0.11 -0.55 8.28 8.12 3kpkA1 THR 224 HA 0.07 0.18 0.84 -0.75 4.39 4.73 3kpkA1 THR 224 HB 0.03 0.20 -0.22 -0.04 4.32 4.29 3kpkA1 THR 224 HG23 0.10 -0.09 -0.34 -0.04 1.22 0.85 3kpkA1 ASN 225 H -0.01 0.62 0.03 -0.55 8.53 8.61 3kpkA1 ASN 225 HA -0.02 0.03 0.22 -0.75 4.76 4.24 3kpkA1 ASN 225 HB2 0.03 0.13 -0.17 -0.04 2.88 2.82 3kpkA1 ASN 225 HB3 0.01 -0.05 0.25 -0.04 2.79 2.96 3kpkA1 ASN 225 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 3kpkA1 ASN 225 HD22 0.03 0.02 -0.05 -0.04 7.74 7.69 3kpkA1 CYS 226 H 0.01 0.48 -0.03 -0.55 8.50 8.41 3kpkA1 CYS 226 HA 0.00 0.32 1.02 -0.75 4.58 5.16 3kpkA1 CYS 226 HB2 0.00 -0.03 -0.22 -0.04 2.97 2.68 3kpkA1 CYS 226 HB3 -0.02 -0.03 -0.29 -0.04 2.97 2.59 3kpkA1 LYS 227 H -0.00 0.77 0.34 -0.55 8.42 8.97 3kpkA1 LYS 227 HA -0.01 0.03 0.58 -0.75 4.32 4.17 3kpkA1 LYS 227 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 3kpkA1 LYS 227 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 3kpkA1 LYS 227 HG2 -0.00 0.12 0.06 -0.04 1.46 1.60 3kpkA1 LYS 227 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.28 3kpkA1 LYS 227 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 3kpkA1 LYS 227 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3kpkA1 LYS 227 HE2 0.00 0.04 -0.01 -0.04 2.99 2.97 3kpkA1 LYS 227 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 3kpkA1 VAL 228 H -0.01 0.07 0.07 -0.55 8.24 7.83 3kpkA1 VAL 228 HA 0.01 0.26 1.00 -0.75 4.13 4.65 3kpkA1 VAL 228 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 3kpkA1 VAL 228 HG13 0.02 0.00 -0.24 -0.04 0.97 0.71 3kpkA1 VAL 228 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.62 3kpkA1 THR 229 H 0.04 0.55 0.28 -0.55 8.28 8.61 3kpkA1 THR 229 HA 0.01 0.12 0.59 -0.75 4.39 4.35 3kpkA1 THR 229 HB -0.01 -0.01 0.01 -0.04 4.32 4.28 3kpkA1 THR 229 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 3kpkA1 LYS 230 H 0.07 0.23 0.17 -0.55 8.42 8.34 3kpkA1 LYS 230 HA 0.01 0.21 0.37 -0.75 4.32 4.15 3kpkA1 LYS 230 HB2 -0.06 0.07 0.00 -0.04 1.87 1.85 3kpkA1 LYS 230 HB3 -0.07 0.09 -0.17 -0.04 1.79 1.60 3kpkA1 LYS 230 HG2 -0.25 -0.10 -0.10 -0.04 1.46 0.98 3kpkA1 LYS 230 HG3 -0.13 -0.01 -0.34 -0.04 1.46 0.95 3kpkA1 LYS 230 HD2 -0.24 0.01 -0.17 -0.04 1.69 1.25 3kpkA1 LYS 230 HD3 -0.24 0.01 -0.11 -0.04 1.68 1.29 3kpkA1 LYS 230 HE2 -1.28 -0.03 -0.10 -0.04 2.99 1.54 3kpkA1 LYS 230 HE3 -1.17 0.01 -0.13 -0.04 2.99 1.66 3kpkA1 VAL 231 H 0.02 0.82 0.20 -0.55 8.24 8.73 3kpkA1 VAL 231 HA 0.11 0.26 0.89 -0.75 4.13 4.63 3kpkA1 VAL 231 HB 0.01 0.02 -0.26 -0.04 2.12 1.84 3kpkA1 VAL 231 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.70 3kpkA1 VAL 231 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 3kpkA1 GLU 232 H 0.15 0.75 0.19 -0.55 8.60 9.14 3kpkA1 GLU 232 HA 0.03 0.10 0.80 -0.75 4.29 4.46 3kpkA1 GLU 232 HB2 -0.04 0.05 -0.43 -0.04 2.09 1.63 3kpkA1 GLU 232 HB3 0.02 0.01 -0.11 -0.04 1.99 1.86 3kpkA1 GLU 232 HG2 0.01 0.00 -0.13 -0.04 2.34 2.18 3kpkA1 GLU 232 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 3kpkA1 ASP 233 H 0.03 0.18 0.16 -0.55 8.40 8.22 3kpkA1 ASP 233 HA 0.02 0.05 0.35 -0.75 4.63 4.30 3kpkA1 ASP 233 HB2 0.08 0.12 0.05 -0.04 2.71 2.92 3kpkA1 ASP 233 HB3 0.03 0.03 0.17 -0.04 2.70 2.90 3kpkA1 ASN 234 H 0.02 0.06 -0.24 -0.55 8.53 7.83 3kpkA1 ASN 234 HA 0.00 0.00 0.25 -0.75 4.76 4.27 3kpkA1 ASN 234 HB2 0.00 0.15 -0.06 -0.04 2.88 2.92 3kpkA1 ASN 234 HB3 -0.01 0.15 0.23 -0.04 2.79 3.12 3kpkA1 ASN 234 HD21 0.00 -0.00 -0.08 -0.04 7.03 6.91 3kpkA1 ASN 234 HD22 0.00 0.05 -0.30 -0.04 7.74 7.46 3kpkA1 LYS 235 H 0.06 0.43 -0.53 -0.55 8.42 7.83 3kpkA1 LYS 235 HA -0.06 0.26 0.86 -0.75 4.32 4.62 3kpkA1 LYS 235 HB2 0.01 0.05 -0.03 -0.04 1.87 1.87 3kpkA1 LYS 235 HB3 -0.32 -0.09 -0.18 -0.04 1.79 1.17 3kpkA1 LYS 235 HG2 -0.07 -0.01 -0.16 -0.04 1.46 1.17 3kpkA1 LYS 235 HG3 -0.01 0.23 -0.24 -0.04 1.46 1.40 3kpkA1 LYS 235 HD2 -0.17 -0.06 -0.15 -0.04 1.69 1.27 3kpkA1 LYS 235 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.49 3kpkA1 LYS 235 HE2 0.07 0.06 -0.05 -0.04 2.99 3.03 3kpkA1 LYS 235 HE3 0.13 -0.03 -0.10 -0.04 2.99 2.95 3kpkA1 MET 236 H -0.11 0.82 0.23 -0.55 8.47 8.85 3kpkA1 MET 236 HA 0.06 0.18 0.91 -0.75 4.52 4.91 3kpkA1 MET 236 HB2 -0.04 0.02 -0.11 -0.04 2.15 1.98 3kpkA1 MET 236 HB3 -0.07 -0.02 0.05 -0.04 2.03 1.94 3kpkA1 MET 236 HG2 -0.02 -0.02 -0.32 -0.04 2.63 2.23 3kpkA1 MET 236 HG3 -0.01 0.02 -0.13 -0.04 2.56 2.40 3kpkA1 MET 236 HE3 -0.05 0.01 -0.22 -0.04 2.10 1.80 3kpkA1 TYR 237 H 0.24 0.68 0.29 -0.55 8.29 8.95 3kpkA1 TYR 237 HA -0.03 0.28 0.97 -0.75 4.56 5.03 3kpkA1 TYR 237 HB2 -0.02 -0.08 0.23 -0.04 3.06 3.14 3kpkA1 TYR 237 HB3 -0.02 -0.00 0.04 -0.04 2.98 2.95 3kpkA1 TYR 237 HD2 -0.02 0.07 -0.12 -0.04 7.15 7.03 3kpkA1 TYR 237 HE2 -0.02 0.07 -0.10 -0.04 6.85 6.76 3kpkA1 VAL 238 H -0.03 0.66 0.35 -0.55 8.24 8.67 3kpkA1 VAL 238 HA -0.00 0.21 0.95 -0.75 4.13 4.54 3kpkA1 VAL 238 HB -0.10 -0.07 0.02 -0.04 2.12 1.93 3kpkA1 VAL 238 HG13 -0.07 -0.00 -0.33 -0.04 0.97 0.53 3kpkA1 VAL 238 HG23 -0.07 0.02 -0.34 -0.04 0.95 0.52 3kpkA1 THR 239 H -0.00 0.75 0.40 -0.55 8.28 8.88 3kpkA1 THR 239 HA -0.01 0.26 1.17 -0.75 4.39 5.06 3kpkA1 THR 239 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 3kpkA1 THR 239 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 3kpkA1 GLN 240 H -0.01 0.65 0.34 -0.55 8.47 8.91 3kpkA1 GLN 240 HA 0.01 0.38 1.08 -0.75 4.36 5.07 3kpkA1 GLN 240 HB2 0.00 -0.07 -0.09 -0.04 2.15 1.95 3kpkA1 GLN 240 HB3 0.02 -0.15 0.09 -0.04 2.02 1.93 3kpkA1 GLN 240 HG2 0.04 0.10 -0.06 -0.04 2.40 2.43 3kpkA1 GLN 240 HG3 0.05 0.26 -0.07 -0.04 2.39 2.59 3kpkA1 GLN 240 HE21 0.17 -0.11 0.00 -0.04 6.97 7.00 3kpkA1 GLN 240 HE22 0.11 0.40 0.07 -0.04 7.69 8.23 3kpkA1 VAL 241 H 0.01 0.63 0.30 -0.55 8.24 8.64 3kpkA1 VAL 241 HA 0.01 0.11 1.01 -0.75 4.13 4.51 3kpkA1 VAL 241 HB 0.00 -0.09 -0.14 -0.04 2.12 1.85 3kpkA1 VAL 241 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 3kpkA1 VAL 241 HG23 -0.00 0.05 -0.20 -0.04 0.95 0.75 3kpkA1 ASP 242 H 0.01 0.58 0.14 -0.55 8.40 8.58 3kpkA1 ASP 242 HA 0.01 0.22 0.83 -0.75 4.63 4.93 3kpkA1 ASP 242 HB2 0.01 -0.08 0.16 -0.04 2.71 2.75 3kpkA1 ASP 242 HB3 0.01 0.11 0.02 -0.04 2.70 2.80 3kpkA1 GLU 243 H 0.01 0.18 0.15 -0.55 8.60 8.40 3kpkA1 GLU 243 HA 0.00 0.09 0.32 -0.75 4.29 3.95 3kpkA1 GLU 243 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 3kpkA1 GLU 243 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 3kpkA1 GLU 243 HG2 0.02 0.03 0.08 -0.04 2.34 2.43 3kpkA1 GLU 243 HG3 0.01 -0.04 0.15 -0.04 2.34 2.42 3kpkA1 LYS 244 H 0.00 -0.06 -0.60 -0.55 8.42 7.22 3kpkA1 LYS 244 HA 0.00 0.25 0.76 -0.75 4.32 4.58 3kpkA1 LYS 244 HB2 0.00 -0.08 0.01 -0.04 1.87 1.76 3kpkA1 LYS 244 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 3kpkA1 LYS 244 HG2 0.00 -0.12 -0.08 -0.04 1.46 1.22 3kpkA1 LYS 244 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 3kpkA1 LYS 244 HD2 0.00 0.12 -0.18 -0.04 1.69 1.59 3kpkA1 LYS 244 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 3kpkA1 LYS 244 HE2 -0.00 0.03 0.04 -0.04 2.99 3.01 3kpkA1 LYS 244 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 3kpkA1 GLY 245 H 0.00 0.63 -0.10 -0.55 8.43 8.41 3kpkA1 GLY 245 HA2 -0.00 0.11 0.30 -0.51 4.01 3.91 3kpkA1 GLY 245 HA3 -0.00 0.18 0.66 -0.51 4.01 4.34 3kpkA1 GLU 246 H 0.00 -0.03 -0.37 -0.55 8.60 7.66 3kpkA1 GLU 246 HA 0.00 0.08 0.51 -0.75 4.29 4.13 3kpkA1 GLU 246 HB2 0.00 -0.10 0.04 -0.04 2.09 2.00 3kpkA1 GLU 246 HB3 0.00 0.10 -0.10 -0.04 1.99 1.96 3kpkA1 GLU 246 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 3kpkA1 GLU 246 HG3 0.00 0.04 0.06 -0.04 2.34 2.39 3kpkA1 THR 247 H 0.00 0.09 0.18 -0.55 8.28 8.01 3kpkA1 THR 247 HA 0.01 0.17 0.57 -0.75 4.39 4.38 3kpkA1 THR 247 HB 0.00 -0.05 0.11 -0.04 4.32 4.34 3kpkA1 THR 247 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 3kpkA1 ILE 248 H 0.01 0.70 0.45 -0.55 8.25 8.86 3kpkA1 ILE 248 HA 0.01 0.18 0.89 -0.75 4.18 4.51 3kpkA1 ILE 248 HB 0.02 -0.04 0.04 -0.04 1.89 1.87 3kpkA1 ILE 248 HG12 0.02 -0.01 -0.48 -0.04 1.49 0.98 3kpkA1 ILE 248 HG13 0.02 0.04 -0.16 -0.04 1.21 1.07 3kpkA1 ILE 248 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 3kpkA1 ILE 248 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.72 3kpkA1 LYS 249 H 0.01 0.36 0.35 -0.55 8.42 8.58 3kpkA1 LYS 249 HA 0.00 0.05 -0.04 -0.75 4.32 3.57 3kpkA1 LYS 249 HB2 -0.01 0.02 0.17 -0.04 1.87 2.01 3kpkA1 LYS 249 HB3 0.01 0.25 0.45 -0.04 1.79 2.46 3kpkA1 LYS 249 HG2 0.03 -0.02 -0.27 -0.04 1.46 1.15 3kpkA1 LYS 249 HG3 -0.01 -0.06 -0.14 -0.04 1.46 1.21 3kpkA1 LYS 249 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 3kpkA1 LYS 249 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 3kpkA1 LYS 249 HE2 0.07 -0.03 -0.11 -0.04 2.99 2.88 3kpkA1 LYS 249 HE3 0.11 0.00 -0.07 -0.04 2.99 2.99 3kpkA1 GLU 250 H -0.01 0.26 0.20 -0.55 8.60 8.50 3kpkA1 GLU 250 HA -0.02 0.35 1.03 -0.75 4.29 4.90 3kpkA1 GLU 250 HB2 0.01 -0.03 0.08 -0.04 2.09 2.10 3kpkA1 GLU 250 HB3 0.02 0.06 0.08 -0.04 1.99 2.10 3kpkA1 GLU 250 HG2 0.01 0.07 -0.03 -0.04 2.34 2.35 3kpkA1 GLU 250 HG3 0.01 -0.10 -0.26 -0.04 2.34 1.94 3kpkA1 MET 251 H -0.06 0.68 0.37 -0.55 8.47 8.92 3kpkA1 MET 251 HA -0.09 0.19 0.95 -0.75 4.52 4.81 3kpkA1 MET 251 HB2 -0.16 -0.04 -0.03 -0.04 2.15 1.88 3kpkA1 MET 251 HB3 -0.16 0.04 -0.04 -0.04 2.03 1.83 3kpkA1 MET 251 HG2 -0.12 0.09 -0.16 -0.04 2.63 2.40 3kpkA1 MET 251 HG3 -0.13 -0.09 -0.43 -0.04 2.56 1.86 3kpkA1 MET 251 HE3 -0.54 -0.01 -0.19 -0.04 2.10 1.32 3kpkA1 VAL 252 H -0.13 0.25 0.11 -0.55 8.24 7.91 3kpkA1 VAL 252 HA -0.40 0.27 0.86 -0.75 4.13 4.10 3kpkA1 VAL 252 HB -0.20 -0.00 0.12 -0.04 2.12 2.00 3kpkA1 VAL 252 HG13 -0.72 0.01 -0.15 -0.04 0.97 0.06 3kpkA1 VAL 252 HG23 -0.19 -0.01 -0.19 -0.04 0.95 0.52 3kpkA1 LEU 253 H -0.22 0.60 0.17 -0.55 8.37 8.38 3kpkA1 LEU 253 HA -0.10 0.22 0.88 -0.75 4.35 4.59 3kpkA1 LEU 253 HB2 -0.10 -0.07 0.05 -0.04 1.64 1.48 3kpkA1 LEU 253 HB3 -0.06 0.13 -0.08 -0.04 1.64 1.59 3kpkA1 LEU 253 HG -0.14 -0.10 -0.26 -0.04 1.64 1.09 3kpkA1 LEU 253 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.59 3kpkA1 LEU 253 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.64 3kpkA1 PRO 254 HA -0.05 0.25 0.78 -0.51 4.44 4.91 3kpkA1 PRO 254 HB2 -0.02 0.06 0.02 -0.04 2.28 2.29 3kpkA1 PRO 254 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.03 3kpkA1 PRO 254 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 3kpkA1 PRO 254 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 3kpkA1 PRO 254 HD2 -0.04 0.05 0.25 -0.04 3.68 3.89 3kpkA1 PRO 254 HD3 -0.06 0.16 0.19 -0.04 3.65 3.90 3kpkA1 VAL 255 H -0.02 0.63 0.26 -0.55 8.24 8.55 3kpkA1 VAL 255 HA -0.02 0.25 0.90 -0.75 4.13 4.51 3kpkA1 VAL 255 HB -0.03 -0.06 -0.10 -0.04 2.12 1.89 3kpkA1 VAL 255 HG13 -0.06 -0.01 -0.45 -0.04 0.97 0.41 3kpkA1 VAL 255 HG23 -0.04 0.01 -0.40 -0.04 0.95 0.47 3kpkA1 LYS 256 H 0.01 0.61 0.23 -0.55 8.42 8.71 3kpkA1 LYS 256 HA 0.02 0.11 0.85 -0.75 4.32 4.55 3kpkA1 LYS 256 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 3kpkA1 LYS 256 HB3 0.02 -0.00 -0.06 -0.04 1.79 1.70 3kpkA1 LYS 256 HG2 -0.02 0.15 -0.10 -0.04 1.46 1.45 3kpkA1 LYS 256 HG3 0.03 -0.05 -0.29 -0.04 1.46 1.11 3kpkA1 LYS 256 HD2 0.01 -0.07 0.11 -0.04 1.69 1.69 3kpkA1 LYS 256 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 3kpkA1 LYS 256 HE2 -0.05 0.25 -0.11 -0.04 2.99 3.04 3kpkA1 LYS 256 HE3 -0.03 -0.11 -0.17 -0.04 2.99 2.64 3kpkA1 PHE 257 H 0.08 0.37 0.15 -0.55 8.34 8.39 3kpkA1 PHE 257 HA -0.02 0.19 0.71 -0.75 4.62 4.75 3kpkA1 PHE 257 HB2 -0.03 0.10 -0.12 -0.04 3.15 3.06 3kpkA1 PHE 257 HB3 -0.05 -0.04 0.05 -0.04 3.06 2.98 3kpkA1 PHE 257 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.19 3kpkA1 PHE 257 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 3kpkA1 PHE 257 HZ 0.30 -0.03 -0.10 -0.04 7.32 7.45 3kpkA1 GLY 258 H -0.41 0.47 0.23 -0.55 8.43 8.18 3kpkA1 GLY 258 HA2 -0.32 0.23 1.02 -0.51 4.01 4.43 3kpkA1 GLY 258 HA3 -0.21 -0.02 0.24 -0.51 4.01 3.51 3kpkA1 MET 259 H -0.17 0.55 0.30 -0.55 8.47 8.60 3kpkA1 MET 259 HA -0.15 0.26 0.53 -0.75 4.52 4.41 3kpkA1 MET 259 HB2 -0.09 0.09 -0.23 -0.04 2.15 1.89 3kpkA1 MET 259 HB3 0.11 -0.08 0.07 -0.04 2.03 2.09 3kpkA1 MET 259 HG2 -0.16 0.00 -0.46 -0.04 2.63 1.98 3kpkA1 MET 259 HG3 -0.48 -0.01 -0.21 -0.04 2.56 1.82 3kpkA1 MET 259 HE3 0.04 -0.02 -0.11 -0.04 2.10 1.96 3kpkA1 MET 260 H -0.05 0.54 0.07 -0.55 8.47 8.48 3kpkA1 MET 260 HA -0.07 0.18 0.87 -0.75 4.52 4.74 3kpkA1 MET 260 HB2 -0.02 0.06 -0.07 -0.04 2.15 2.08 3kpkA1 MET 260 HB3 -0.05 -0.05 -0.26 -0.04 2.03 1.63 3kpkA1 MET 260 HG2 -0.08 -0.02 -0.47 -0.04 2.63 2.02 3kpkA1 MET 260 HG3 -0.05 0.02 -0.26 -0.04 2.56 2.22 3kpkA1 MET 260 HE3 -0.10 -0.01 -0.40 -0.04 2.10 1.56 3kpkA1 ILE 261 H -0.08 0.62 0.35 -0.55 8.25 8.59 3kpkA1 ILE 261 HA -0.03 0.02 0.56 -0.75 4.18 3.98 3kpkA1 ILE 261 HB -0.19 -0.11 0.27 -0.04 1.89 1.81 3kpkA1 ILE 261 HG12 -0.03 0.16 0.13 -0.04 1.49 1.71 3kpkA1 ILE 261 HG13 -0.05 -0.00 0.08 -0.04 1.21 1.20 3kpkA1 ILE 261 HG23 -0.27 0.05 -0.04 -0.04 0.93 0.63 3kpkA1 ILE 261 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 3kpkA1 PRO 262 HA -0.10 0.11 0.53 -0.51 4.44 4.47 3kpkA1 PRO 262 HB2 -0.32 0.06 -0.12 -0.04 2.28 1.86 3kpkA1 PRO 262 HB3 -0.22 0.09 -0.06 -0.04 2.02 1.80 3kpkA1 PRO 262 HG2 -0.04 0.02 -0.06 -0.04 2.03 1.91 3kpkA1 PRO 262 HG3 -0.46 -0.04 0.00 -0.04 2.03 1.50 3kpkA1 PRO 262 HD2 0.04 -0.06 0.24 -0.04 3.68 3.87 3kpkA1 PRO 262 HD3 0.11 0.32 0.27 -0.04 3.65 4.31 3kpkA1 ALA 263 H -0.12 0.18 0.03 -0.55 8.40 7.94 3kpkA1 ALA 263 HA -0.24 0.05 0.29 -0.75 4.34 3.68 3kpkA1 ALA 263 HB3 -0.04 0.10 -0.00 -0.04 1.41 1.43 3kpkA1 PHE 264 H -0.07 0.18 0.14 -0.55 8.34 8.04 3kpkA1 PHE 264 HA -0.04 0.27 0.97 -0.75 4.62 5.08 3kpkA1 PHE 264 HB2 0.15 0.00 0.06 -0.04 3.15 3.33 3kpkA1 PHE 264 HB3 0.15 0.04 0.01 -0.04 3.06 3.21 3kpkA1 PHE 264 HD2 -0.03 0.10 -0.14 -0.04 7.28 7.16 3kpkA1 PHE 264 HE2 -0.05 -0.03 -0.02 -0.04 7.38 7.23 3kpkA1 PHE 264 HZ -0.05 -0.04 0.03 -0.04 7.32 7.22 3kpkA1 LYS 265 H 0.06 0.52 0.29 -0.55 8.42 8.74 3kpkA1 LYS 265 HA -0.08 0.18 0.71 -0.75 4.32 4.38 3kpkA1 LYS 265 HB2 -0.07 -0.09 -0.02 -0.04 1.87 1.65 3kpkA1 LYS 265 HB3 -0.15 0.17 0.20 -0.04 1.79 1.97 3kpkA1 LYS 265 HG2 0.04 0.05 0.02 -0.04 1.46 1.52 3kpkA1 LYS 265 HG3 0.04 -0.10 -0.40 -0.04 1.46 0.95 3kpkA1 LYS 265 HD2 -0.02 -0.10 -0.10 -0.04 1.69 1.42 3kpkA1 LYS 265 HD3 -0.03 0.06 -0.04 -0.04 1.68 1.64 3kpkA1 LYS 265 HE2 0.02 0.04 -0.04 -0.04 2.99 2.96 3kpkA1 LYS 265 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.84 3kpkA1 GLY 266 H -0.68 0.59 0.23 -0.55 8.43 8.03 3kpkA1 GLY 266 HA2 -0.40 0.06 0.63 -0.51 4.01 3.79 3kpkA1 GLY 266 HA3 -0.43 0.38 0.31 -0.51 4.01 3.77 3kpkA1 VAL 267 H -0.13 0.14 0.12 -0.55 8.24 7.82 3kpkA1 VAL 267 HA -0.09 0.15 0.51 -0.75 4.13 3.95 3kpkA1 VAL 267 HB -0.06 0.01 0.11 -0.04 2.12 2.14 3kpkA1 VAL 267 HG13 -0.09 0.05 -0.13 -0.04 0.97 0.76 3kpkA1 VAL 267 HG23 -0.06 -0.07 -0.02 -0.04 0.95 0.76 3kpkA1 PRO 268 HA -0.05 0.12 0.30 -0.51 4.44 4.30 3kpkA1 PRO 268 HB2 -0.03 0.06 0.07 -0.04 2.28 2.34 3kpkA1 PRO 268 HB3 -0.02 0.08 0.07 -0.04 2.02 2.10 3kpkA1 PRO 268 HG2 -0.02 0.05 0.10 -0.04 2.03 2.11 3kpkA1 PRO 268 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 3kpkA1 PRO 268 HD2 -0.04 0.07 0.21 -0.04 3.68 3.89 3kpkA1 PRO 268 HD3 -0.05 0.15 0.25 -0.04 3.65 3.95 3kpkA1 ALA 269 H -0.04 0.11 -0.19 -0.55 8.40 7.74 3kpkA1 ALA 269 HA -0.02 0.22 0.19 -0.75 4.34 3.98 3kpkA1 ALA 269 HB3 -0.03 0.00 -0.24 -0.04 1.41 1.10 3kpkA1 VAL 270 H -0.05 0.17 -0.52 -0.55 8.24 7.30 3kpkA1 VAL 270 HA -0.03 0.12 0.56 -0.75 4.13 4.03 3kpkA1 VAL 270 HB -0.06 0.06 0.09 -0.04 2.12 2.17 3kpkA1 VAL 270 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 3kpkA1 VAL 270 HG23 -0.04 -0.04 -0.08 -0.04 0.95 0.76 3kpkA1 ALA 271 H -0.07 0.59 0.02 -0.55 8.40 8.40 3kpkA1 ALA 271 HA -0.05 0.00 0.35 -0.75 4.34 3.89 3kpkA1 ALA 271 HB3 -0.08 0.00 -0.03 -0.04 1.41 1.26 3kpkA1 GLY 272 H -0.03 0.37 -0.59 -0.55 8.43 7.64 3kpkA1 GLY 272 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 3kpkA1 GLY 272 HA3 -0.01 0.03 0.23 -0.51 4.01 3.75 3kpkA1 VAL 273 H -0.00 0.49 -0.50 -0.55 8.24 7.69 3kpkA1 VAL 273 HA 0.02 0.05 0.68 -0.75 4.13 4.12 3kpkA1 VAL 273 HB 0.04 0.01 0.14 -0.04 2.12 2.26 3kpkA1 VAL 273 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 3kpkA1 VAL 273 HG23 -0.01 0.05 0.11 -0.04 0.95 1.05 3kpkA1 GLU 274 H 0.04 0.12 0.22 -0.55 8.60 8.44 3kpkA1 GLU 274 HA 0.03 0.05 0.29 -0.75 4.29 3.91 3kpkA1 GLU 274 HB2 0.03 0.05 0.17 -0.04 2.09 2.29 3kpkA1 GLU 274 HB3 0.06 -0.05 0.16 -0.04 1.99 2.13 3kpkA1 GLU 274 HG2 0.03 0.04 -0.21 -0.04 2.34 2.16 3kpkA1 GLU 274 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 3kpkA1 GLY 275 H 0.03 0.17 0.22 -0.55 8.43 8.30 3kpkA1 GLY 275 HA2 0.02 0.03 0.35 -0.51 4.01 3.89 3kpkA1 GLY 275 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 3kpkA1 LEU 276 H 0.07 0.53 -0.32 -0.55 8.37 8.10 3kpkA1 LEU 276 HA 0.08 0.04 0.65 -0.75 4.35 4.36 3kpkA1 LEU 276 HB2 0.15 -0.04 -0.05 -0.04 1.64 1.66 3kpkA1 LEU 276 HB3 0.06 0.20 0.05 -0.04 1.64 1.91 3kpkA1 LEU 276 HG 0.06 -0.08 -0.15 -0.04 1.64 1.43 3kpkA1 LEU 276 HD13 0.15 -0.01 0.06 -0.04 0.93 1.08 3kpkA1 LEU 276 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 3kpkA1 CYS 277 H 0.03 0.13 -0.04 -0.55 8.50 8.08 3kpkA1 CYS 277 HA 0.05 0.15 0.88 -0.75 4.58 4.91 3kpkA1 CYS 277 HB2 0.01 0.08 -0.06 -0.04 2.97 2.96 3kpkA1 CYS 277 HB3 0.02 -0.17 -0.30 -0.04 2.97 2.48 3kpkA1 ASN 278 H 0.09 0.49 0.22 -0.55 8.53 8.79 3kpkA1 ASN 278 HA 0.05 0.20 0.71 -0.75 4.76 4.96 3kpkA1 ASN 278 HB2 0.07 0.05 0.19 -0.04 2.88 3.16 3kpkA1 ASN 278 HB3 0.08 0.06 0.11 -0.04 2.79 3.00 3kpkA1 ASN 278 HD21 0.18 0.01 -0.04 -0.04 7.03 7.15 3kpkA1 ASN 278 HD22 0.09 0.07 -0.02 -0.04 7.74 7.83 3kpkA1 PRO 279 HA 0.02 0.17 0.33 -0.51 4.44 4.45 3kpkA1 PRO 279 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 3kpkA1 PRO 279 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 3kpkA1 PRO 279 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 3kpkA1 PRO 279 HG3 0.03 0.07 0.08 -0.04 2.03 2.16 3kpkA1 PRO 279 HD2 0.06 0.08 0.19 -0.04 3.68 3.97 3kpkA1 PRO 279 HD3 0.04 0.14 0.23 -0.04 3.65 4.03 3kpkA1 GLY 280 H 0.12 0.07 -0.27 -0.55 8.43 7.81 3kpkA1 GLY 280 HA2 0.06 0.16 0.57 -0.51 4.01 4.29 3kpkA1 GLY 280 HA3 0.24 0.03 0.28 -0.51 4.01 4.05 3kpkA1 GLY 281 H -0.00 0.53 -0.43 -0.55 8.43 7.98 3kpkA1 GLY 281 HA2 -0.09 0.13 0.22 -0.51 4.01 3.75 3kpkA1 GLY 281 HA3 -0.23 0.06 0.60 -0.51 4.01 3.93 3kpkA1 PHE 282 H 0.10 -0.03 -0.18 -0.55 8.34 7.68 3kpkA1 PHE 282 HA 0.02 0.30 0.73 -0.75 4.62 4.92 3kpkA1 PHE 282 HB2 0.03 -0.15 -0.05 -0.04 3.15 2.93 3kpkA1 PHE 282 HB3 0.04 0.12 -0.55 -0.04 3.06 2.62 3kpkA1 PHE 282 HD2 0.03 -0.00 -0.24 -0.04 7.28 7.02 3kpkA1 PHE 282 HE2 0.05 0.01 -0.17 -0.04 7.38 7.23 3kpkA1 PHE 282 HZ 0.12 0.02 -0.52 -0.04 7.32 6.90 3kpkA1 VAL 283 H 0.14 0.62 0.24 -0.55 8.24 8.70 3kpkA1 VAL 283 HA 0.06 0.16 0.30 -0.75 4.13 3.90 3kpkA1 VAL 283 HB 0.08 -0.09 -0.02 -0.04 2.12 2.05 3kpkA1 VAL 283 HG13 0.05 0.03 -0.24 -0.04 0.97 0.76 3kpkA1 VAL 283 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 3kpkA1 LEU 284 H 0.05 0.56 0.38 -0.55 8.37 8.81 3kpkA1 LEU 284 HA 0.05 0.06 0.73 -0.75 4.35 4.44 3kpkA1 LEU 284 HB2 0.02 0.06 0.18 -0.04 1.64 1.87 3kpkA1 LEU 284 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 3kpkA1 LEU 284 HG 0.06 -0.03 -0.00 -0.04 1.64 1.62 3kpkA1 LEU 284 HD13 0.03 0.01 -0.23 -0.04 0.93 0.70 3kpkA1 LEU 284 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.87 3kpkA1 VAL 285 H 0.04 0.24 0.24 -0.55 8.24 8.20 3kpkA1 VAL 285 HA -0.01 0.24 0.88 -0.75 4.13 4.49 3kpkA1 VAL 285 HB 0.01 -0.08 -0.26 -0.04 2.12 1.75 3kpkA1 VAL 285 HG13 0.03 0.01 -0.43 -0.04 0.97 0.54 3kpkA1 VAL 285 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 3kpkA1 ASP 286 H -0.01 0.62 0.15 -0.55 8.40 8.62 3kpkA1 ASP 286 HA 0.01 0.19 0.78 -0.75 4.63 4.85 3kpkA1 ASP 286 HB2 0.05 -0.09 0.20 -0.04 2.71 2.84 3kpkA1 ASP 286 HB3 0.03 0.11 0.10 -0.04 2.70 2.89 3kpkA1 GLU 287 H -0.07 0.20 0.15 -0.55 8.60 8.34 3kpkA1 GLU 287 HA -0.06 0.11 0.29 -0.75 4.29 3.88 3kpkA1 GLU 287 HB2 -0.13 -0.03 0.17 -0.04 2.09 2.05 3kpkA1 GLU 287 HB3 -0.10 0.02 0.15 -0.04 1.99 2.01 3kpkA1 GLU 287 HG2 -0.57 -0.03 0.01 -0.04 2.34 1.70 3kpkA1 GLU 287 HG3 -0.73 0.07 -0.25 -0.04 2.34 1.39 3kpkA1 HIS 288 H 0.01 -0.02 -0.55 -0.55 8.41 7.31 3kpkA1 HIS 288 HA 0.09 0.36 0.84 -0.75 4.63 5.16 3kpkA1 HIS 288 HB2 0.09 -0.08 -0.01 -0.04 3.26 3.22 3kpkA1 HIS 288 HB3 0.16 0.09 0.06 -0.04 3.20 3.46 3kpkA1 HIS 288 HD2 0.03 -0.07 -0.02 -0.04 6.97 6.87 3kpkA1 HIS 288 HE1 0.04 0.04 -0.03 -0.04 7.75 7.75 3kpkA1 GLN 289 H 0.07 0.48 -0.28 -0.55 8.47 8.19 3kpkA1 GLN 289 HA 0.08 0.05 0.28 -0.75 4.36 4.02 3kpkA1 GLN 289 HB2 0.34 0.16 0.21 -0.04 2.15 2.83 3kpkA1 GLN 289 HB3 0.19 0.13 0.30 -0.04 2.02 2.59 3kpkA1 GLN 289 HG2 0.12 -0.03 -0.50 -0.04 2.40 1.94 3kpkA1 GLN 289 HG3 0.11 0.18 0.03 -0.04 2.39 2.67 3kpkA1 GLN 289 HE21 0.06 -0.10 0.05 -0.04 6.97 6.93 3kpkA1 GLN 289 HE22 0.09 0.50 0.26 -0.04 7.69 8.49 3kpkA1 ARG 290 H -0.01 -0.07 -0.39 -0.55 8.46 7.44 3kpkA1 ARG 290 HA -0.95 0.18 0.78 -0.75 4.34 3.60 3kpkA1 ARG 290 HB2 -0.56 0.03 -0.03 -0.04 1.90 1.30 3kpkA1 ARG 290 HB3 -0.17 -0.16 0.02 -0.04 1.80 1.45 3kpkA1 ARG 290 HG2 -0.28 0.27 -0.12 -0.04 1.67 1.50 3kpkA1 ARG 290 HG3 -0.80 0.12 0.04 -0.04 1.67 0.99 3kpkA1 ARG 290 HD2 -0.08 -0.08 -0.04 -0.04 3.22 2.98 3kpkA1 ARG 290 HD3 -0.07 -0.02 0.08 -0.04 3.22 3.18 3kpkA1 SER 291 H -0.23 0.86 0.43 -0.55 8.46 8.97 3kpkA1 SER 291 HA -0.03 0.12 0.49 -0.75 4.49 4.32 3kpkA1 SER 291 HB2 0.03 -0.04 0.11 -0.04 3.95 4.01 3kpkA1 SER 291 HB3 -0.00 0.38 0.34 -0.04 3.93 4.60 3kpkA1 LYS 292 H -0.02 0.65 0.36 -0.55 8.42 8.86 3kpkA1 LYS 292 HA -0.04 0.09 0.49 -0.75 4.32 4.10 3kpkA1 LYS 292 HB2 -0.02 0.03 0.06 -0.04 1.87 1.89 3kpkA1 LYS 292 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 3kpkA1 LYS 292 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.19 3kpkA1 LYS 292 HG3 -0.00 0.02 -0.40 -0.04 1.46 1.03 3kpkA1 LYS 292 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 3kpkA1 LYS 292 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 3kpkA1 LYS 292 HE2 0.01 0.01 -0.25 -0.04 2.99 2.72 3kpkA1 LYS 292 HE3 0.01 0.01 -0.13 -0.04 2.99 2.83 3kpkA1 LYS 293 H -0.06 0.00 -0.14 -0.55 8.42 7.67 3kpkA1 LYS 293 HA -0.19 0.24 1.01 -0.75 4.32 4.63 3kpkA1 LYS 293 HB2 -0.17 0.09 0.03 -0.04 1.87 1.78 3kpkA1 LYS 293 HB3 -0.25 -0.05 0.02 -0.04 1.79 1.47 3kpkA1 LYS 293 HG2 -1.45 -0.05 -0.21 -0.04 1.46 -0.30 3kpkA1 LYS 293 HG3 -0.44 -0.01 0.07 -0.04 1.46 1.03 3kpkA1 LYS 293 HD2 -0.15 0.06 -0.09 -0.04 1.69 1.46 3kpkA1 LYS 293 HD3 -0.23 -0.06 -0.03 -0.04 1.68 1.32 3kpkA1 LYS 293 HE2 -0.10 0.13 0.04 -0.04 2.99 3.02 3kpkA1 LYS 293 HE3 -0.07 -0.08 0.03 -0.04 2.99 2.84 3kpkA1 TYR 294 H 0.01 0.05 -0.06 -0.55 8.29 7.74 3kpkA1 TYR 294 HA -0.01 0.21 1.03 -0.75 4.56 5.04 3kpkA1 TYR 294 HB2 0.00 -0.03 0.14 -0.04 3.06 3.13 3kpkA1 TYR 294 HB3 0.02 -0.01 0.02 -0.04 2.98 2.96 3kpkA1 TYR 294 HD2 0.00 -0.00 -0.03 -0.04 7.15 7.08 3kpkA1 TYR 294 HE2 0.00 0.05 -0.12 -0.04 6.85 6.74 3kpkA1 ALA 295 H 0.07 0.21 0.13 -0.55 8.40 8.25 3kpkA1 ALA 295 HA -0.02 0.14 0.29 -0.75 4.34 4.00 3kpkA1 ALA 295 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 3kpkA1 ASN 296 H 0.09 0.01 -0.29 -0.55 8.53 7.79 3kpkA1 ASN 296 HA 0.22 0.25 0.92 -0.75 4.76 5.39 3kpkA1 ASN 296 HB2 -0.39 0.18 0.39 -0.04 2.88 3.02 3kpkA1 ASN 296 HB3 -0.35 -0.01 0.09 -0.04 2.79 2.48 3kpkA1 ASN 296 HD21 -0.07 -0.00 0.01 -0.04 7.03 6.93 3kpkA1 ASN 296 HD22 -0.16 0.16 0.10 -0.04 7.74 7.80 3kpkA1 ILE 297 H 0.09 0.49 -0.23 -0.55 8.25 8.06 3kpkA1 ILE 297 HA 0.12 0.26 1.15 -0.75 4.18 4.96 3kpkA1 ILE 297 HB 0.11 -0.03 0.21 -0.04 1.89 2.13 3kpkA1 ILE 297 HG12 -0.07 0.04 0.00 -0.04 1.49 1.42 3kpkA1 ILE 297 HG13 0.08 -0.07 -0.23 -0.04 1.21 0.95 3kpkA1 ILE 297 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.84 3kpkA1 ILE 297 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 3kpkA1 PHE 298 H 0.32 0.65 0.39 -0.55 8.34 9.15 3kpkA1 PHE 298 HA 0.06 0.21 1.06 -0.75 4.62 5.20 3kpkA1 PHE 298 HB2 0.04 -0.06 0.04 -0.04 3.15 3.12 3kpkA1 PHE 298 HB3 0.04 -0.01 0.11 -0.04 3.06 3.16 3kpkA1 PHE 298 HD2 0.12 -0.03 -0.28 -0.04 7.28 7.04 3kpkA1 PHE 298 HE2 0.18 0.08 -0.07 -0.04 7.38 7.53 3kpkA1 PHE 298 HZ 0.07 0.02 -0.13 -0.04 7.32 7.24 3kpkA1 ALA 299 H 0.19 0.63 0.33 -0.55 8.40 9.01 3kpkA1 ALA 299 HA 0.09 0.12 0.70 -0.75 4.34 4.49 3kpkA1 ALA 299 HB3 0.06 -0.01 -0.09 -0.04 1.41 1.33 3kpkA1 ALA 300 H 0.06 0.64 0.34 -0.55 8.40 8.89 3kpkA1 ALA 300 HA 0.06 0.15 0.73 -0.75 4.34 4.53 3kpkA1 ALA 300 HB3 0.05 0.03 -0.20 -0.04 1.41 1.25 3kpkA1 GLY 301 H 0.03 0.23 0.17 -0.55 8.43 8.31 3kpkA1 GLY 301 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 3kpkA1 GLY 301 HA3 0.02 0.03 0.67 -0.51 4.01 4.22 3kpkA1 ILE 302 H 0.02 0.07 0.17 -0.55 8.25 7.95 3kpkA1 ILE 302 HA 0.08 0.16 0.43 -0.75 4.18 4.09 3kpkA1 ILE 302 HB -0.02 -0.16 0.11 -0.04 1.89 1.78 3kpkA1 ILE 302 HG12 0.10 0.06 0.10 -0.04 1.49 1.72 3kpkA1 ILE 302 HG13 0.02 -0.08 0.10 -0.04 1.21 1.20 3kpkA1 ILE 302 HG23 0.12 0.05 -0.25 -0.04 0.93 0.81 3kpkA1 ILE 302 HD13 -0.11 0.00 0.07 -0.04 0.88 0.81 3kpkA1 ALA 303 H 0.07 -0.09 -0.35 -0.55 8.40 7.48 3kpkA1 ALA 303 HA 0.18 0.14 0.18 -0.75 4.34 4.09 3kpkA1 ALA 303 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 3kpkA1 ILE 304 H 0.12 0.25 -0.58 -0.55 8.25 7.49 3kpkA1 ILE 304 HA 0.13 0.07 0.57 -0.75 4.18 4.20 3kpkA1 ILE 304 HB 0.08 0.11 0.01 -0.04 1.89 2.05 3kpkA1 ILE 304 HG12 0.06 0.01 -0.07 -0.04 1.49 1.45 3kpkA1 ILE 304 HG13 0.06 -0.00 -0.47 -0.04 1.21 0.76 3kpkA1 ILE 304 HG23 0.07 -0.02 -0.33 -0.04 0.93 0.62 3kpkA1 ILE 304 HD13 0.06 0.02 -0.12 -0.04 0.88 0.81 3kpkA1 ALA 305 H 0.11 0.69 0.10 -0.55 8.40 8.76 3kpkA1 ALA 305 HA -0.02 0.06 0.59 -0.75 4.34 4.21 3kpkA1 ALA 305 HB3 0.10 -0.02 -0.12 -0.04 1.41 1.33 3kpkA1 ILE 306 H -0.10 0.22 0.09 -0.55 8.25 7.91 3kpkA1 ILE 306 HA 0.03 0.20 0.75 -0.75 4.18 4.41 3kpkA1 ILE 306 HB 0.06 -0.03 0.10 -0.04 1.89 1.97 3kpkA1 ILE 306 HG12 0.10 0.08 -0.06 -0.04 1.49 1.57 3kpkA1 ILE 306 HG13 0.06 0.01 -0.48 -0.04 1.21 0.76 3kpkA1 ILE 306 HG23 0.12 0.03 -0.10 -0.04 0.93 0.94 3kpkA1 ILE 306 HD13 0.24 -0.03 -0.06 -0.04 0.88 0.99 3kpkA1 PRO 307 HA -0.02 0.03 0.31 -0.51 4.44 4.25 3kpkA1 PRO 307 HB2 -0.04 0.09 -0.04 -0.04 2.28 2.24 3kpkA1 PRO 307 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3kpkA1 PRO 307 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 3kpkA1 PRO 307 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 3kpkA1 PRO 307 HD2 -0.01 0.08 0.10 -0.04 3.68 3.82 3kpkA1 PRO 307 HD3 0.01 0.21 0.15 -0.04 3.65 3.98 3kpkA1 PRO 308 HA -0.06 0.05 0.56 -0.51 4.44 4.48 3kpkA1 PRO 308 HB2 -0.03 0.08 0.03 -0.04 2.28 2.32 3kpkA1 PRO 308 HB3 -0.02 0.06 0.24 -0.04 2.02 2.26 3kpkA1 PRO 308 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 3kpkA1 PRO 308 HG3 -0.01 0.03 0.15 -0.04 2.03 2.16 3kpkA1 PRO 308 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 3kpkA1 PRO 308 HD3 -0.02 0.06 0.24 -0.04 3.65 3.89 3kpkA1 VAL 309 H -0.09 0.09 0.22 -0.55 8.24 7.91 3kpkA1 VAL 309 HA -0.08 0.25 0.92 -0.75 4.13 4.46 3kpkA1 VAL 309 HB -0.12 -0.02 0.07 -0.04 2.12 2.01 3kpkA1 VAL 309 HG13 -0.21 0.01 -0.11 -0.04 0.97 0.63 3kpkA1 VAL 309 HG23 -0.19 -0.00 -0.09 -0.04 0.95 0.63 3kpkA1 GLU 310 H -0.04 0.16 0.14 -0.55 8.60 8.31 3kpkA1 GLU 310 HA -0.02 0.19 0.74 -0.75 4.29 4.44 3kpkA1 GLU 310 HB2 -0.02 0.03 -0.23 -0.04 2.09 1.83 3kpkA1 GLU 310 HB3 0.02 -0.04 -0.08 -0.04 1.99 1.84 3kpkA1 GLU 310 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.17 3kpkA1 GLU 310 HG3 0.02 0.07 -0.00 -0.04 2.34 2.38 3kpkA1 THR 311 H -0.00 0.23 0.01 -0.55 8.28 7.97 3kpkA1 THR 311 HA -0.01 0.15 0.91 -0.75 4.39 4.68 3kpkA1 THR 311 HB -0.01 0.02 -0.10 -0.04 4.32 4.19 3kpkA1 THR 311 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.22 3kpkA1 THR 312 H -0.02 0.10 -0.02 -0.55 8.28 7.79 3kpkA1 THR 312 HA -0.03 0.11 0.42 -0.75 4.39 4.13 3kpkA1 THR 312 HB -0.14 0.02 0.06 -0.04 4.32 4.22 3kpkA1 THR 312 HG23 -0.15 -0.04 -0.07 -0.04 1.22 0.92 3kpkA1 PRO 313 HA -0.01 0.10 0.28 -0.51 4.44 4.29 3kpkA1 PRO 313 HB2 -0.02 -0.04 -0.04 -0.04 2.28 2.14 3kpkA1 PRO 313 HB3 -0.01 0.15 -0.09 -0.04 2.02 2.04 3kpkA1 PRO 313 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 3kpkA1 PRO 313 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 3kpkA1 PRO 313 HD2 -0.07 0.02 0.18 -0.04 3.68 3.78 3kpkA1 PRO 313 HD3 -0.02 0.12 0.22 -0.04 3.65 3.93 3kpkA1 VAL 314 H -0.04 0.08 -0.17 -0.55 8.24 7.57 3kpkA1 VAL 314 HA -0.01 0.21 0.80 -0.75 4.13 4.38 3kpkA1 VAL 314 HB -0.03 0.12 0.04 -0.04 2.12 2.20 3kpkA1 VAL 314 HG13 -0.00 0.06 -0.09 -0.04 0.97 0.90 3kpkA1 VAL 314 HG23 -0.01 -0.02 -0.37 -0.04 0.95 0.51 3kpkA1 PRO 315 HA -0.00 0.05 0.40 -0.51 4.44 4.38 3kpkA1 PRO 315 HB2 0.01 -0.13 0.06 -0.04 2.28 2.17 3kpkA1 PRO 315 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 3kpkA1 PRO 315 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3kpkA1 PRO 315 HG3 0.00 0.09 0.06 -0.04 2.03 2.15 3kpkA1 PRO 315 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 3kpkA1 PRO 315 HD3 -0.00 0.32 0.14 -0.04 3.65 4.06 3kpkA1 THR 316 H 0.01 0.22 0.29 -0.55 8.28 8.25 3kpkA1 THR 316 HA 0.12 0.09 0.59 -0.75 4.39 4.43 3kpkA1 THR 316 HB 0.22 0.01 0.07 -0.04 4.32 4.57 3kpkA1 THR 316 HG23 -0.05 0.04 -0.27 -0.04 1.22 0.90 3kpkA1 GLY 317 H 0.17 0.66 0.18 -0.55 8.43 8.89 3kpkA1 GLY 317 HA2 0.04 0.16 0.95 -0.51 4.01 4.66 3kpkA1 GLY 317 HA3 0.02 0.04 0.24 -0.51 4.01 3.81 3kpkA1 ALA 318 H 0.06 0.15 0.19 -0.55 8.40 8.26 3kpkA1 ALA 318 HA 0.20 0.25 0.85 -0.75 4.34 4.89 3kpkA1 ALA 318 HB3 0.15 -0.00 0.12 -0.04 1.41 1.64 3kpkA1 PRO 319 HA 0.15 -0.01 0.35 -0.51 4.44 4.43 3kpkA1 PRO 319 HB2 0.19 -0.10 -0.08 -0.04 2.28 2.25 3kpkA1 PRO 319 HB3 0.21 0.13 0.19 -0.04 2.02 2.51 3kpkA1 PRO 319 HG2 0.31 -0.05 0.06 -0.04 2.03 2.32 3kpkA1 PRO 319 HG3 0.34 -0.02 0.10 -0.04 2.03 2.40 3kpkA1 PRO 319 HD2 0.32 0.12 0.18 -0.04 3.68 4.26 3kpkA1 PRO 319 HD3 0.30 0.24 0.34 -0.04 3.65 4.48 3kpkA1 LYS 320 H 0.12 0.14 0.16 -0.55 8.42 8.29 3kpkA1 LYS 320 HA 0.01 0.19 0.86 -0.75 4.32 4.63 3kpkA1 LYS 320 HB2 0.06 -0.12 0.12 -0.04 1.87 1.89 3kpkA1 LYS 320 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.71 3kpkA1 LYS 320 HG2 0.09 0.06 -0.06 -0.04 1.46 1.51 3kpkA1 LYS 320 HG3 0.10 0.07 -0.20 -0.04 1.46 1.39 3kpkA1 LYS 320 HD2 0.06 -0.15 0.08 -0.04 1.69 1.63 3kpkA1 LYS 320 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 3kpkA1 LYS 320 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 3kpkA1 LYS 320 HE3 -0.06 0.01 0.00 -0.04 2.99 2.89 3kpkA1 THR 321 H -0.11 0.25 0.16 -0.55 8.28 8.03 3kpkA1 THR 321 HA -0.02 0.25 1.01 -0.75 4.39 4.87 3kpkA1 THR 321 HB -0.04 0.06 0.28 -0.04 4.32 4.58 3kpkA1 THR 321 HG23 0.06 0.02 -0.23 -0.04 1.22 1.02 3kpkA1 GLY 322 H -0.05 0.25 0.23 -0.55 8.43 8.32 3kpkA1 GLY 322 HA2 -0.02 0.04 0.15 -0.51 4.01 3.66 3kpkA1 GLY 322 HA3 -0.00 0.12 0.36 -0.51 4.01 3.97 3kpkA1 TYR 323 H 0.02 0.11 0.01 -0.55 8.29 7.88 3kpkA1 TYR 323 HA -0.31 0.10 0.47 -0.75 4.56 4.07 3kpkA1 TYR 323 HB2 -0.32 0.01 0.07 -0.04 3.06 2.78 3kpkA1 TYR 323 HB3 -0.20 -0.03 0.07 -0.04 2.98 2.78 3kpkA1 TYR 323 HD2 -0.68 -0.02 -0.11 -0.04 7.15 6.29 3kpkA1 TYR 323 HE2 -0.19 0.05 -0.05 -0.04 6.85 6.61 3kpkA1 MET 324 H -0.08 0.07 -0.13 -0.55 8.47 7.79 3kpkA1 MET 324 HA -0.26 0.17 0.49 -0.75 4.52 4.16 3kpkA1 MET 324 HB2 -0.25 0.05 0.17 -0.04 2.15 2.09 3kpkA1 MET 324 HB3 -0.20 -0.02 0.15 -0.04 2.03 1.91 3kpkA1 MET 324 HG2 -0.13 -0.04 -0.07 -0.04 2.63 2.35 3kpkA1 MET 324 HG3 -0.17 0.12 0.06 -0.04 2.56 2.54 3kpkA1 MET 324 HE3 0.00 -0.05 0.07 -0.04 2.10 2.09 3kpkA1 ILE 325 H -0.10 0.49 -0.13 -0.55 8.25 7.96 3kpkA1 ILE 325 HA -0.04 0.01 0.49 -0.75 4.18 3.88 3kpkA1 ILE 325 HB -0.03 0.09 0.02 -0.04 1.89 1.93 3kpkA1 ILE 325 HG12 -0.01 -0.11 -0.04 -0.04 1.49 1.29 3kpkA1 ILE 325 HG13 -0.04 0.19 -0.12 -0.04 1.21 1.20 3kpkA1 ILE 325 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 3kpkA1 ILE 325 HD13 -0.02 -0.03 -0.19 -0.04 0.88 0.61 3kpkA1 GLU 326 H -0.10 0.55 -0.08 -0.55 8.60 8.43 3kpkA1 GLU 326 HA 0.03 0.03 0.41 -0.75 4.29 4.00 3kpkA1 GLU 326 HB2 0.06 0.02 0.13 -0.04 2.09 2.25 3kpkA1 GLU 326 HB3 -0.16 0.10 0.17 -0.04 1.99 2.06 3kpkA1 GLU 326 HG2 0.34 -0.05 0.03 -0.04 2.34 2.61 3kpkA1 GLU 326 HG3 0.08 -0.00 -0.14 -0.04 2.34 2.23 3kpkA1 SER 327 H -0.31 0.43 -0.21 -0.55 8.46 7.82 3kpkA1 SER 327 HA -0.14 -0.01 0.49 -0.75 4.49 4.08 3kpkA1 SER 327 HB2 -0.50 -0.06 0.16 -0.04 3.95 3.51 3kpkA1 SER 327 HB3 -0.26 0.11 0.25 -0.04 3.93 3.99 3kpkA1 MET 328 H -0.07 0.44 -0.15 -0.55 8.47 8.14 3kpkA1 MET 328 HA 0.01 0.05 0.47 -0.75 4.52 4.29 3kpkA1 MET 328 HB2 0.00 0.05 0.26 -0.04 2.15 2.43 3kpkA1 MET 328 HB3 0.04 0.03 0.11 -0.04 2.03 2.17 3kpkA1 MET 328 HG2 0.01 0.02 0.06 -0.04 2.63 2.68 3kpkA1 MET 328 HG3 -0.03 0.24 0.10 -0.04 2.56 2.82 3kpkA1 MET 328 HE3 0.01 0.02 -0.10 -0.04 2.10 2.00 3kpkA1 VAL 329 H 0.01 0.50 -0.07 -0.55 8.24 8.13 3kpkA1 VAL 329 HA 0.04 -0.00 0.33 -0.75 4.13 3.75 3kpkA1 VAL 329 HB 0.05 0.11 0.19 -0.04 2.12 2.44 3kpkA1 VAL 329 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 3kpkA1 VAL 329 HG23 0.05 0.03 0.01 -0.04 0.95 1.01 3kpkA1 SER 330 H 0.02 0.64 -0.13 -0.55 8.46 8.44 3kpkA1 SER 330 HA 0.04 0.02 0.28 -0.75 4.49 4.08 3kpkA1 SER 330 HB2 0.04 -0.03 0.08 -0.04 3.95 3.99 3kpkA1 SER 330 HB3 -0.00 0.11 0.11 -0.04 3.93 4.10 3kpkA1 ALA 331 H 0.02 0.46 -0.31 -0.55 8.40 8.03 3kpkA1 ALA 331 HA 0.05 -0.05 0.33 -0.75 4.34 3.92 3kpkA1 ALA 331 HB3 0.06 0.10 -0.24 -0.04 1.41 1.29 3kpkA1 ALA 332 H 0.06 0.51 -0.21 -0.55 8.40 8.21 3kpkA1 ALA 332 HA 0.08 0.12 0.33 -0.75 4.34 4.11 3kpkA1 ALA 332 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 3kpkA1 VAL 333 H -0.02 0.54 -0.21 -0.55 8.24 7.99 3kpkA1 VAL 333 HA -0.16 0.01 0.32 -0.75 4.13 3.54 3kpkA1 VAL 333 HB 0.00 0.07 0.04 -0.04 2.12 2.19 3kpkA1 VAL 333 HG13 -0.05 0.01 -0.30 -0.04 0.97 0.59 3kpkA1 VAL 333 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.86 3kpkA1 HIS 334 H 0.08 0.51 -0.12 -0.55 8.41 8.33 3kpkA1 HIS 334 HA -0.06 0.05 0.42 -0.75 4.63 4.29 3kpkA1 HIS 334 HB2 -0.01 0.04 0.11 -0.04 3.26 3.37 3kpkA1 HIS 334 HB3 -0.00 0.11 0.16 -0.04 3.20 3.42 3kpkA1 HIS 334 HD2 -0.00 0.04 0.01 -0.04 6.97 6.97 3kpkA1 HIS 334 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 3kpkA1 ASN 335 H 0.03 0.66 -0.22 -0.55 8.53 8.45 3kpkA1 ASN 335 HA 0.03 -0.11 0.44 -0.75 4.76 4.37 3kpkA1 ASN 335 HB2 0.13 0.18 0.12 -0.04 2.88 3.26 3kpkA1 ASN 335 HB3 0.24 -0.06 0.05 -0.04 2.79 2.98 3kpkA1 ASN 335 HD21 0.28 0.40 0.02 -0.04 7.03 7.70 3kpkA1 ASN 335 HD22 0.32 0.26 0.00 -0.04 7.74 8.28 3kpkA1 ILE 336 H -0.44 0.60 -0.09 -0.55 8.25 7.78 3kpkA1 ILE 336 HA -0.55 0.05 0.57 -0.75 4.18 3.50 3kpkA1 ILE 336 HB -0.46 0.11 0.12 -0.04 1.89 1.62 3kpkA1 ILE 336 HG12 -0.83 -0.04 -0.04 -0.04 1.49 0.55 3kpkA1 ILE 336 HG13 -1.70 0.06 0.02 -0.04 1.21 -0.46 3kpkA1 ILE 336 HG23 -0.78 -0.01 -0.18 -0.04 0.93 -0.08 3kpkA1 ILE 336 HD13 -0.41 -0.03 -0.18 -0.04 0.88 0.22 3kpkA1 LYS 337 H -0.28 0.58 -0.15 -0.55 8.42 8.02 3kpkA1 LYS 337 HA -0.26 0.03 0.31 -0.75 4.32 3.65 3kpkA1 LYS 337 HB2 -0.19 0.05 0.06 -0.04 1.87 1.75 3kpkA1 LYS 337 HB3 -0.26 0.11 0.12 -0.04 1.79 1.72 3kpkA1 LYS 337 HG2 -0.16 -0.05 -0.22 -0.04 1.46 0.99 3kpkA1 LYS 337 HG3 -0.15 0.04 -0.04 -0.04 1.46 1.27 3kpkA1 LYS 337 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.53 3kpkA1 LYS 337 HD3 -0.16 -0.09 -0.03 -0.04 1.68 1.36 3kpkA1 LYS 337 HE2 -0.08 -0.12 -0.02 -0.04 2.99 2.73 3kpkA1 LYS 337 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.87 3kpkA1 ALA 338 H -0.22 0.38 -0.31 -0.55 8.40 7.69 3kpkA1 ALA 338 HA -0.12 0.01 0.33 -0.75 4.34 3.80 3kpkA1 ALA 338 HB3 -0.09 -0.02 -0.05 -0.04 1.41 1.20 3kpkA1 ASP 339 H -0.11 0.40 -0.20 -0.55 8.40 7.94 3kpkA1 ASP 339 HA 0.04 0.17 0.55 -0.75 4.63 4.64 3kpkA1 ASP 339 HB2 -0.12 0.11 0.29 -0.04 2.71 2.94 3kpkA1 ASP 339 HB3 0.20 -0.06 -0.01 -0.04 2.70 2.79 3kpkA1 LEU 340 H -0.18 0.62 -0.12 -0.55 8.37 8.14 3kpkA1 LEU 340 HA 0.03 -0.02 0.42 -0.75 4.35 4.03 3kpkA1 LEU 340 HB2 -0.22 0.15 0.11 -0.04 1.64 1.63 3kpkA1 LEU 340 HB3 -0.14 -0.05 0.15 -0.04 1.64 1.56 3kpkA1 LEU 340 HG -0.36 0.07 -0.01 -0.04 1.64 1.29 3kpkA1 LEU 340 HD13 -0.52 -0.02 -0.09 -0.04 0.93 0.26 3kpkA1 LEU 340 HD23 0.13 -0.03 0.00 -0.04 0.89 0.96 3kpkA1 GLU 341 H -0.03 0.24 -1.18 -0.55 8.60 7.10 3kpkA1 GLU 341 HA 0.01 0.11 0.79 -0.75 4.29 4.45 3kpkA1 GLU 341 HB2 -0.05 0.03 0.03 -0.04 2.09 2.05 3kpkA1 GLU 341 HB3 -0.02 -0.14 0.18 -0.04 1.99 1.97 3kpkA1 GLU 341 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 3kpkA1 GLU 341 HG3 -0.05 0.07 -0.59 -0.04 2.34 1.73 3kpkA1 GLY 342 H 0.02 0.43 0.03 -0.55 8.43 8.35 3kpkA1 GLY 342 HA2 0.03 -0.04 0.40 -0.51 4.01 3.88 3kpkA1 GLY 342 HA3 0.01 0.09 0.81 -0.51 4.01 4.41 3kpkA1 ARG 343 H -0.00 0.17 -0.23 -0.55 8.46 7.85 3kpkA1 ARG 343 HA 0.01 -0.00 0.32 -0.75 4.34 3.92 3kpkA1 ARG 343 HB2 -0.01 -0.04 -0.16 -0.04 1.90 1.65 3kpkA1 ARG 343 HB3 0.01 0.01 -0.06 -0.04 1.80 1.72 3kpkA1 ARG 343 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.57 3kpkA1 ARG 343 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 3kpkA1 ARG 343 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 3kpkA1 ARG 343 HD3 -0.01 0.15 -0.06 -0.04 3.22 3.27 3kpkA1 LYS 344 H 0.01 0.11 0.11 -0.55 8.42 8.09 3kpkA1 LYS 344 HA 0.02 0.18 0.76 -0.75 4.32 4.52 3kpkA1 LYS 344 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 3kpkA1 LYS 344 HB3 -0.03 -0.06 0.13 -0.04 1.79 1.79 3kpkA1 LYS 344 HG2 -0.11 0.15 -0.07 -0.04 1.46 1.40 3kpkA1 LYS 344 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 3kpkA1 LYS 344 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 3kpkA1 LYS 344 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 3kpkA1 LYS 344 HE2 -0.11 -0.04 -0.04 -0.04 2.99 2.75 3kpkA1 LYS 344 HE3 -0.43 0.15 -0.05 -0.04 2.99 2.62 3kpkA1 GLY 345 H 0.02 0.24 -0.00 -0.55 8.43 8.15 3kpkA1 GLY 345 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 3kpkA1 GLY 345 HA3 0.12 0.02 0.30 -0.51 4.01 3.94 3kpkA1 GLU 346 H 0.13 0.07 0.17 -0.55 8.60 8.42 3kpkA1 GLU 346 HA 0.02 0.23 0.83 -0.75 4.29 4.62 3kpkA1 GLU 346 HB2 0.07 -0.03 0.08 -0.04 2.09 2.17 3kpkA1 GLU 346 HB3 0.10 -0.04 0.09 -0.04 1.99 2.10 3kpkA1 GLU 346 HG2 0.03 0.15 -0.08 -0.04 2.34 2.40 3kpkA1 GLU 346 HG3 0.05 -0.05 0.01 -0.04 2.34 2.31 3kpkA1 GLN 347 H 0.13 0.00 -0.05 -0.55 8.47 8.01 3kpkA1 GLN 347 HA 0.01 0.02 0.41 -0.75 4.36 4.04 3kpkA1 GLN 347 HB2 -0.37 -0.04 0.08 -0.04 2.15 1.78 3kpkA1 GLN 347 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 3kpkA1 GLN 347 HG2 -0.01 0.11 -0.17 -0.04 2.40 2.29 3kpkA1 GLN 347 HG3 -0.08 -0.05 0.07 -0.04 2.39 2.29 3kpkA1 GLN 347 HE21 -0.02 -0.03 -0.25 -0.04 6.97 6.63 3kpkA1 GLN 347 HE22 -0.03 0.08 -0.16 -0.04 7.69 7.54 3kpkA1 THR 348 H 0.01 0.09 0.22 -0.55 8.28 8.06 3kpkA1 THR 348 HA 0.00 0.41 0.97 -0.75 4.39 5.02 3kpkA1 THR 348 HB -0.08 0.07 0.24 -0.04 4.32 4.51 3kpkA1 THR 348 HG23 -0.12 0.02 -0.12 -0.04 1.22 0.96 3kpkA1 MET 349 H -0.00 0.27 0.19 -0.55 8.47 8.38 3kpkA1 MET 349 HA -0.02 0.20 0.39 -0.75 4.52 4.33 3kpkA1 MET 349 HB2 -0.04 -0.06 -0.05 -0.04 2.15 1.96 3kpkA1 MET 349 HB3 0.00 0.01 0.01 -0.04 2.03 2.00 3kpkA1 MET 349 HG2 0.02 0.01 0.05 -0.04 2.63 2.66 3kpkA1 MET 349 HG3 0.02 0.18 -0.36 -0.04 2.56 2.36 3kpkA1 MET 349 HE3 0.14 0.01 -0.05 -0.04 2.10 2.16 3kpkA1 GLY 350 H 0.00 -0.01 -0.26 -0.55 8.43 7.61 3kpkA1 GLY 350 HA2 0.02 0.00 0.22 -0.51 4.01 3.75 3kpkA1 GLY 350 HA3 0.02 0.12 0.54 -0.51 4.01 4.18 3kpkA1 THR 351 H 0.06 0.09 0.13 -0.55 8.28 8.01 3kpkA1 THR 351 HA 0.11 0.01 0.39 -0.75 4.39 4.14 3kpkA1 THR 351 HB 0.09 -0.01 0.08 -0.04 4.32 4.44 3kpkA1 THR 351 HG23 0.13 0.08 0.02 -0.04 1.22 1.41 3kpkA1 TRP 352 H 0.28 0.05 0.22 -0.55 7.97 7.98 3kpkA1 TRP 352 HA 0.03 0.08 0.55 -0.75 4.62 4.53 3kpkA1 TRP 352 HB2 0.01 0.06 0.17 -0.04 3.23 3.44 3kpkA1 TRP 352 HB3 0.02 -0.21 0.17 -0.04 3.23 3.17 3kpkA1 TRP 352 HD1 0.01 0.02 0.03 -0.04 7.22 7.24 3kpkA1 TRP 352 HE1 0.02 0.06 -0.04 -0.04 10.20 10.20 3kpkA1 TRP 352 HE3 0.04 -0.15 -0.71 -0.04 7.59 6.72 3kpkA1 TRP 352 HZ2 0.05 0.09 -0.06 -0.04 7.44 7.48 3kpkA1 TRP 352 HZ3 0.03 0.09 -0.28 -0.04 7.13 6.94 3kpkA1 TRP 352 HH2 0.04 -0.02 -0.09 -0.04 7.19 7.08 3kpkA1 ASN 353 H -0.80 0.22 0.27 -0.55 8.53 7.68 3kpkA1 ASN 353 HA -0.09 0.30 0.56 -0.75 4.76 4.78 3kpkA1 ASN 353 HB2 -0.06 -0.02 0.02 -0.04 2.88 2.78 3kpkA1 ASN 353 HB3 0.01 0.10 -0.10 -0.04 2.79 2.76 3kpkA1 ASN 353 HD21 0.16 -0.09 -0.10 -0.04 7.03 6.97 3kpkA1 ASN 353 HD22 0.06 0.30 -0.17 -0.04 7.74 7.89 3kpkA1 ALA 354 H -0.14 0.67 0.30 -0.55 8.40 8.69 3kpkA1 ALA 354 HA -0.26 0.02 0.80 -0.75 4.34 4.15 3kpkA1 ALA 354 HB3 0.16 0.04 0.02 -0.04 1.41 1.58 3kpkA1 VAL 355 H -0.05 0.14 0.13 -0.55 8.24 7.91 3kpkA1 VAL 355 HA -0.06 0.47 1.03 -0.75 4.13 4.81 3kpkA1 VAL 355 HB -0.03 -0.20 0.09 -0.04 2.12 1.93 3kpkA1 VAL 355 HG13 0.12 0.02 -0.09 -0.04 0.97 0.98 3kpkA1 VAL 355 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.68 3kpkA1 CYS 356 H -0.57 0.57 0.32 -0.55 8.50 8.27 3kpkA1 CYS 356 HA -0.15 0.08 0.85 -0.75 4.58 4.61 3kpkA1 CYS 356 HB2 -0.46 0.00 -0.23 -0.04 2.97 2.24 3kpkA1 CYS 356 HB3 -1.63 0.00 -0.01 -0.04 2.97 1.29 3kpkA1 PHE 357 H 0.06 0.25 0.20 -0.55 8.34 8.30 3kpkA1 PHE 357 HA -0.26 0.21 1.01 -0.75 4.62 4.82 3kpkA1 PHE 357 HB2 -0.17 -0.03 0.09 -0.04 3.15 3.00 3kpkA1 PHE 357 HB3 -0.19 0.05 -0.06 -0.04 3.06 2.81 3kpkA1 PHE 357 HD2 -0.29 -0.07 -0.28 -0.04 7.28 6.61 3kpkA1 PHE 357 HE2 -0.19 0.00 -0.12 -0.04 7.38 7.03 3kpkA1 PHE 357 HZ 0.15 0.03 -0.12 -0.04 7.32 7.34 3kpkA1 ALA 358 H -0.13 0.82 0.30 -0.55 8.40 8.84 3kpkA1 ALA 358 HA 0.06 0.17 0.93 -0.75 4.34 4.76 3kpkA1 ALA 358 HB3 0.10 -0.00 -0.02 -0.04 1.41 1.45 3kpkA1 ASP 359 H 0.09 0.22 0.07 -0.55 8.40 8.24 3kpkA1 ASP 359 HA 0.14 0.02 0.57 -0.75 4.63 4.60 3kpkA1 ASP 359 HB2 -0.08 -0.02 -0.01 -0.04 2.71 2.56 3kpkA1 ASP 359 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 3kpkA1 MET 360 H 0.21 0.61 0.40 -0.55 8.47 9.15 3kpkA1 MET 360 HA 0.40 0.20 0.77 -0.75 4.52 5.13 3kpkA1 MET 360 HB2 0.19 0.03 0.10 -0.04 2.15 2.43 3kpkA1 MET 360 HB3 0.23 0.04 0.05 -0.04 2.03 2.32 3kpkA1 MET 360 HG2 0.23 -0.08 -0.04 -0.04 2.63 2.69 3kpkA1 MET 360 HG3 0.32 -0.01 -0.08 -0.04 2.56 2.75 3kpkA1 MET 360 HE3 0.25 -0.01 -0.34 -0.04 2.10 1.96 3kpkA1 GLY 361 H 0.31 0.03 -0.10 -0.55 8.43 8.12 3kpkA1 GLY 361 HA2 0.11 0.11 0.32 -0.51 4.01 4.04 3kpkA1 GLY 361 HA3 -0.04 0.17 0.55 -0.51 4.01 4.19 3kpkA1 ASP 362 H -0.06 0.10 0.11 -0.55 8.40 8.00 3kpkA1 ASP 362 HA -0.64 0.24 0.87 -0.75 4.63 4.35 3kpkA1 ASP 362 HB2 -0.06 -0.03 -0.04 -0.04 2.71 2.55 3kpkA1 ASP 362 HB3 -0.11 0.07 0.09 -0.04 2.70 2.71 3kpkA1 ARG 363 H -0.05 0.08 0.17 -0.55 8.46 8.11 3kpkA1 ARG 363 HA -0.09 0.11 0.60 -0.75 4.34 4.20 3kpkA1 ARG 363 HB2 -0.51 -0.06 -0.16 -0.04 1.90 1.13 3kpkA1 ARG 363 HB3 -0.11 0.05 -0.20 -0.04 1.80 1.50 3kpkA1 ARG 363 HG2 -0.01 -0.14 -0.07 -0.04 1.67 1.42 3kpkA1 ARG 363 HG3 -0.11 0.06 -0.17 -0.04 1.67 1.42 3kpkA1 ARG 363 HD2 0.16 0.09 -0.09 -0.04 3.22 3.33 3kpkA1 ARG 363 HD3 0.12 -0.01 -0.10 -0.04 3.22 3.18 3kpkA1 GLY 364 H -0.50 0.53 0.35 -0.55 8.43 8.26 3kpkA1 GLY 364 HA2 -0.10 0.14 0.92 -0.51 4.01 4.46 3kpkA1 GLY 364 HA3 -0.16 0.08 0.27 -0.51 4.01 3.69 3kpkA1 ALA 365 H -0.08 0.50 0.35 -0.55 8.40 8.63 3kpkA1 ALA 365 HA -0.26 0.36 1.19 -0.75 4.34 4.87 3kpkA1 ALA 365 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.36 3kpkA1 ALA 366 H -0.60 0.73 0.41 -0.55 8.40 8.39 3kpkA1 ALA 366 HA -0.67 0.25 0.93 -0.75 4.34 4.10 3kpkA1 ALA 366 HB3 -1.34 -0.02 0.01 -0.04 1.41 0.02 3kpkA1 PHE 367 H -0.68 0.46 0.37 -0.55 8.34 7.94 3kpkA1 PHE 367 HA -0.12 0.27 0.86 -0.75 4.62 4.88 3kpkA1 PHE 367 HB2 0.12 0.13 0.11 -0.04 3.15 3.47 3kpkA1 PHE 367 HB3 0.10 -0.07 -0.00 -0.04 3.06 3.05 3kpkA1 PHE 367 HD2 0.11 0.06 -0.34 -0.04 7.28 7.06 3kpkA1 PHE 367 HE2 0.10 -0.06 -0.24 -0.04 7.38 7.13 3kpkA1 PHE 367 HZ 0.11 0.01 -0.12 -0.04 7.32 7.29 3kpkA1 ILE 368 H 0.23 0.66 0.31 -0.55 8.25 8.89 3kpkA1 ILE 368 HA 0.18 0.26 0.89 -0.75 4.18 4.75 3kpkA1 ILE 368 HB 0.10 -0.07 0.08 -0.04 1.89 1.95 3kpkA1 ILE 368 HG12 0.06 0.01 0.04 -0.04 1.49 1.56 3kpkA1 ILE 368 HG13 0.04 -0.10 -0.58 -0.04 1.21 0.53 3kpkA1 ILE 368 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 3kpkA1 ILE 368 HD13 0.12 0.00 -0.10 -0.04 0.88 0.86 3kpkA1 ALA 369 H 0.19 0.50 0.26 -0.55 8.40 8.81 3kpkA1 ALA 369 HA 0.14 0.35 1.11 -0.75 4.34 5.18 3kpkA1 ALA 369 HB3 0.19 0.00 0.02 -0.04 1.41 1.58 3kpkA1 LEU 370 H 0.13 0.62 0.40 -0.55 8.37 8.97 3kpkA1 LEU 370 HA 0.35 0.14 0.32 -0.75 4.35 4.41 3kpkA1 LEU 370 HB2 0.19 0.24 0.28 -0.04 1.64 2.31 3kpkA1 LEU 370 HB3 0.13 0.01 0.18 -0.04 1.64 1.91 3kpkA1 LEU 370 HG 0.07 0.02 -0.07 -0.04 1.64 1.62 3kpkA1 LEU 370 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.81 3kpkA1 LEU 370 HD23 0.07 -0.03 -0.17 -0.04 0.89 0.72 3kpkA1 PRO 371 HA 0.33 0.41 0.40 -0.51 4.44 5.07 3kpkA1 PRO 371 HB2 0.07 -0.07 0.17 -0.04 2.28 2.41 3kpkA1 PRO 371 HB3 0.15 -0.01 0.21 -0.04 2.02 2.33 3kpkA1 PRO 371 HG2 0.05 0.11 0.11 -0.04 2.03 2.25 3kpkA1 PRO 371 HG3 0.08 0.00 0.11 -0.04 2.03 2.18 3kpkA1 PRO 371 HD2 0.05 0.30 0.23 -0.04 3.68 4.21 3kpkA1 PRO 371 HD3 0.06 -0.01 0.50 -0.04 3.65 4.16 3kpkA1 GLN 372 H 0.01 0.07 0.11 -0.55 8.47 8.11 3kpkA1 GLN 372 HA -0.65 0.09 0.22 -0.75 4.36 3.27 3kpkA1 GLN 372 HB2 -1.54 -0.06 0.07 -0.04 2.15 0.58 3kpkA1 GLN 372 HB3 -0.57 -0.00 0.08 -0.04 2.02 1.48 3kpkA1 GLN 372 HG2 -0.67 0.00 -0.16 -0.04 2.40 1.54 3kpkA1 GLN 372 HG3 -1.80 0.00 0.00 -0.04 2.39 0.55 3kpkA1 GLN 372 HE21 -0.30 0.10 -0.00 -0.04 6.97 6.72 3kpkA1 GLN 372 HE22 -0.45 -0.01 0.02 -0.04 7.69 7.21 3kpkA1 LEU 373 H -0.13 -0.00 -0.06 -0.55 8.37 7.63 3kpkA1 LEU 373 HA -0.13 0.13 0.67 -0.75 4.35 4.27 3kpkA1 LEU 373 HB2 -0.08 -0.07 0.04 -0.04 1.64 1.49 3kpkA1 LEU 373 HB3 -0.06 0.18 -0.05 -0.04 1.64 1.66 3kpkA1 LEU 373 HG -0.17 -0.10 -0.08 -0.04 1.64 1.26 3kpkA1 LEU 373 HD13 -0.07 0.01 0.01 -0.04 0.93 0.84 3kpkA1 LEU 373 HD23 -0.10 0.04 0.00 -0.04 0.89 0.80 3kpkA1 LYS 374 H -0.06 0.11 0.11 -0.55 8.42 8.03 3kpkA1 LYS 374 HA -0.01 0.02 0.35 -0.75 4.32 3.92 3kpkA1 LYS 374 HB2 -0.03 0.00 0.06 -0.04 1.87 1.87 3kpkA1 LYS 374 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.75 3kpkA1 LYS 374 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.33 3kpkA1 LYS 374 HG3 -0.04 0.08 -0.02 -0.04 1.46 1.43 3kpkA1 LYS 374 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.64 3kpkA1 LYS 374 HD3 -0.03 -0.08 0.03 -0.04 1.68 1.56 3kpkA1 LYS 374 HE2 -0.03 -0.12 0.02 -0.04 2.99 2.81 3kpkA1 LYS 374 HE3 -0.06 0.16 0.04 -0.04 2.99 3.09 3kpkA1 PRO 375 HA -0.01 -0.04 0.38 -0.51 4.44 4.27 3kpkA1 PRO 375 HB2 0.00 0.10 -0.03 -0.04 2.28 2.31 3kpkA1 PRO 375 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 3kpkA1 PRO 375 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 3kpkA1 PRO 375 HG3 -0.01 0.01 0.10 -0.04 2.03 2.08 3kpkA1 PRO 375 HD2 -0.01 0.07 0.02 -0.04 3.68 3.72 3kpkA1 PRO 375 HD3 -0.01 0.14 0.53 -0.04 3.65 4.26 3kpkA1 ARG 376 H 0.01 0.03 0.11 -0.55 8.46 8.06 3kpkA1 ARG 376 HA 0.03 0.24 0.61 -0.75 4.34 4.46 3kpkA1 ARG 376 HB2 0.03 -0.13 -0.06 -0.04 1.90 1.71 3kpkA1 ARG 376 HB3 0.06 0.09 -0.03 -0.04 1.80 1.88 3kpkA1 ARG 376 HG2 0.06 0.19 -0.43 -0.04 1.67 1.45 3kpkA1 ARG 376 HG3 0.01 -0.12 -0.33 -0.04 1.67 1.19 3kpkA1 ARG 376 HD2 0.03 -0.10 -0.01 -0.04 3.22 3.10 3kpkA1 ARG 376 HD3 0.10 -0.08 0.06 -0.04 3.22 3.25 3kpkA1 LYS 377 H 0.05 0.45 0.54 -0.55 8.42 8.92 3kpkA1 LYS 377 HA 0.03 0.12 0.79 -0.75 4.32 4.50 3kpkA1 LYS 377 HB2 0.05 0.05 0.11 -0.04 1.87 2.03 3kpkA1 LYS 377 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 3kpkA1 LYS 377 HG2 0.03 -0.01 0.05 -0.04 1.46 1.48 3kpkA1 LYS 377 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 3kpkA1 LYS 377 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 3kpkA1 LYS 377 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 3kpkA1 LYS 377 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 3kpkA1 LYS 377 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 3kpkA1 VAL 378 H 0.06 0.56 0.28 -0.55 8.24 8.59 3kpkA1 VAL 378 HA 0.04 0.14 0.61 -0.75 4.13 4.17 3kpkA1 VAL 378 HB 0.06 -0.06 0.06 -0.04 2.12 2.13 3kpkA1 VAL 378 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 3kpkA1 VAL 378 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 3kpkA1 ASP 379 H 0.05 0.18 -0.04 -0.55 8.40 8.05 3kpkA1 ASP 379 HA 0.08 0.23 0.96 -0.75 4.63 5.15 3kpkA1 ASP 379 HB2 0.04 0.05 -0.15 -0.04 2.71 2.60 3kpkA1 ASP 379 HB3 0.04 -0.00 0.19 -0.04 2.70 2.88 3kpkA1 VAL 380 H 0.12 0.78 0.24 -0.55 8.24 8.82 3kpkA1 VAL 380 HA 0.12 0.16 1.00 -0.75 4.13 4.66 3kpkA1 VAL 380 HB 0.10 -0.01 0.10 -0.04 2.12 2.27 3kpkA1 VAL 380 HG13 0.11 -0.00 -0.21 -0.04 0.97 0.82 3kpkA1 VAL 380 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 3kpkA1 PHE 381 H 0.23 0.23 0.20 -0.55 8.34 8.45 3kpkA1 PHE 381 HA 0.13 0.28 0.91 -0.75 4.62 5.18 3kpkA1 PHE 381 HB2 0.04 0.16 -0.16 -0.04 3.15 3.15 3kpkA1 PHE 381 HB3 0.04 -0.24 0.17 -0.04 3.06 3.00 3kpkA1 PHE 381 HD2 0.09 -0.02 -0.19 -0.04 7.28 7.12 3kpkA1 PHE 381 HE2 0.07 -0.01 -0.15 -0.04 7.38 7.25 3kpkA1 PHE 381 HZ 0.02 0.00 -0.11 -0.04 7.32 7.19 3kpkA1 ALA 382 H -0.36 0.79 0.35 -0.55 8.40 8.64 3kpkA1 ALA 382 HA 0.14 0.18 0.97 -0.75 4.34 4.88 3kpkA1 ALA 382 HB3 0.31 0.00 -0.06 -0.04 1.41 1.62 3kpkA1 TYR 383 H 0.22 0.29 0.23 -0.55 8.29 8.48 3kpkA1 TYR 383 HA -0.16 0.38 1.15 -0.75 4.56 5.16 3kpkA1 TYR 383 HB2 0.05 -0.02 -0.07 -0.04 3.06 2.97 3kpkA1 TYR 383 HB3 0.07 0.00 0.10 -0.04 2.98 3.11 3kpkA1 TYR 383 HD2 0.03 -0.04 -0.22 -0.04 7.15 6.88 3kpkA1 TYR 383 HE2 0.04 0.01 -0.15 -0.04 6.85 6.71 3kpkA1 GLY 384 H -0.64 0.58 0.39 -0.55 8.43 8.21 3kpkA1 GLY 384 HA2 -0.07 0.15 0.41 -0.51 4.01 3.99 3kpkA1 GLY 384 HA3 0.09 0.10 0.53 -0.51 4.01 4.21 3kpkA1 ARG 385 H 0.05 0.27 0.23 -0.55 8.46 8.46 3kpkA1 ARG 385 HA -0.01 0.23 0.83 -0.75 4.34 4.64 3kpkA1 ARG 385 HB2 0.10 -0.02 0.22 -0.04 1.90 2.16 3kpkA1 ARG 385 HB3 0.11 0.04 0.03 -0.04 1.80 1.94 3kpkA1 ARG 385 HG2 0.04 0.44 0.22 -0.04 1.67 2.33 3kpkA1 ARG 385 HG3 0.04 -0.05 0.09 -0.04 1.67 1.71 3kpkA1 ARG 385 HD2 0.09 -0.00 0.06 -0.04 3.22 3.32 3kpkA1 ARG 385 HD3 0.05 0.03 0.05 -0.04 3.22 3.31 3kpkA1 TRP 386 H 0.33 0.15 -0.06 -0.55 7.97 7.83 3kpkA1 TRP 386 HA 0.04 0.11 0.30 -0.75 4.62 4.32 3kpkA1 TRP 386 HB2 0.05 0.08 0.02 -0.04 3.23 3.34 3kpkA1 TRP 386 HB3 0.03 0.05 0.07 -0.04 3.23 3.34 3kpkA1 TRP 386 HD1 -0.00 -0.03 -0.05 -0.04 7.22 7.10 3kpkA1 TRP 386 HE1 -0.03 0.03 -0.20 -0.04 10.20 9.96 3kpkA1 TRP 386 HE3 0.14 0.00 -0.23 -0.04 7.59 7.46 3kpkA1 TRP 386 HZ2 -0.10 -0.01 -0.15 -0.04 7.44 7.14 3kpkA1 TRP 386 HZ3 0.31 0.02 -0.14 -0.04 7.13 7.28 3kpkA1 TRP 386 HH2 -0.05 0.01 -0.15 -0.04 7.19 6.96 3kpkA1 VAL 387 H -0.82 0.15 -0.67 -0.55 8.24 6.35 3kpkA1 VAL 387 HA -0.70 0.08 0.34 -0.75 4.13 3.10 3kpkA1 VAL 387 HB -0.59 0.08 0.01 -0.04 2.12 1.57 3kpkA1 VAL 387 HG13 -0.36 -0.00 -0.45 -0.04 0.97 0.11 3kpkA1 VAL 387 HG23 -1.59 0.01 -0.25 -0.04 0.95 -0.91 3kpkA1 HIS 388 H -0.08 0.28 -0.12 -0.55 8.41 7.94 3kpkA1 HIS 388 HA -0.06 -0.01 0.31 -0.75 4.63 4.12 3kpkA1 HIS 388 HB2 -0.02 -0.18 -0.40 -0.04 3.26 2.62 3kpkA1 HIS 388 HB3 -0.04 0.25 -0.03 -0.04 3.20 3.33 3kpkA1 HIS 388 HD2 0.02 0.05 -0.02 -0.04 6.97 6.97 3kpkA1 HIS 388 HE1 0.08 0.02 -0.00 -0.04 7.75 7.80 3kpkA1 LEU 389 H -0.03 0.48 -0.13 -0.55 8.37 8.15 3kpkA1 LEU 389 HA -0.30 0.07 0.37 -0.75 4.35 3.73 3kpkA1 LEU 389 HB2 0.08 0.06 0.03 -0.04 1.64 1.77 3kpkA1 LEU 389 HB3 0.00 0.01 -0.03 -0.04 1.64 1.59 3kpkA1 LEU 389 HG 0.09 0.03 -0.08 -0.04 1.64 1.64 3kpkA1 LEU 389 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 3kpkA1 LEU 389 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 3kpkA1 ALA 390 H 0.01 0.49 -0.32 -0.55 8.40 8.03 3kpkA1 ALA 390 HA -0.01 0.04 0.45 -0.75 4.34 4.07 3kpkA1 ALA 390 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3kpkA1 LYS 391 H -0.07 0.59 -0.16 -0.55 8.42 8.23 3kpkA1 LYS 391 HA -0.06 -0.03 0.30 -0.75 4.32 3.78 3kpkA1 LYS 391 HB2 -0.00 -0.00 -0.02 -0.04 1.87 1.81 3kpkA1 LYS 391 HB3 -0.09 0.09 0.06 -0.04 1.79 1.81 3kpkA1 LYS 391 HG2 -0.17 -0.03 -0.09 -0.04 1.46 1.13 3kpkA1 LYS 391 HG3 -0.08 -0.00 -0.15 -0.04 1.46 1.18 3kpkA1 LYS 391 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 3kpkA1 LYS 391 HD3 0.04 -0.00 -0.17 -0.04 1.68 1.51 3kpkA1 LYS 391 HE2 -0.08 0.04 -0.02 -0.04 2.99 2.88 3kpkA1 LYS 391 HE3 0.11 -0.08 -0.03 -0.04 2.99 2.94 3kpkA1 VAL 392 H -0.19 0.62 -0.13 -0.55 8.24 7.99 3kpkA1 VAL 392 HA -0.13 0.02 0.44 -0.75 4.13 3.70 3kpkA1 VAL 392 HB -0.25 0.07 0.12 -0.04 2.12 2.03 3kpkA1 VAL 392 HG13 -0.09 -0.00 -0.16 -0.04 0.97 0.68 3kpkA1 VAL 392 HG23 -0.25 0.02 0.01 -0.04 0.95 0.70 3kpkA1 ALA 393 H -0.09 0.56 -0.20 -0.55 8.40 8.13 3kpkA1 ALA 393 HA -0.05 0.02 0.39 -0.75 4.34 3.96 3kpkA1 ALA 393 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 3kpkA1 PHE 394 H 0.06 0.60 -0.18 -0.55 8.34 8.28 3kpkA1 PHE 394 HA -0.01 0.01 0.37 -0.75 4.62 4.24 3kpkA1 PHE 394 HB2 -0.17 0.05 0.07 -0.04 3.15 3.07 3kpkA1 PHE 394 HB3 -0.09 0.05 0.09 -0.04 3.06 3.07 3kpkA1 PHE 394 HD2 0.06 0.03 -0.05 -0.04 7.28 7.28 3kpkA1 PHE 394 HE2 -0.07 -0.02 -0.03 -0.04 7.38 7.22 3kpkA1 PHE 394 HZ 0.18 -0.01 -0.04 -0.04 7.32 7.40 3kpkA1 GLU 395 H -0.06 0.60 -0.10 -0.55 8.60 8.50 3kpkA1 GLU 395 HA -1.14 -0.06 0.43 -0.75 4.29 2.77 3kpkA1 GLU 395 HB2 -0.16 -0.02 0.11 -0.04 2.09 1.98 3kpkA1 GLU 395 HB3 -0.19 0.14 0.16 -0.04 1.99 2.07 3kpkA1 GLU 395 HG2 -0.32 0.05 -0.22 -0.04 2.34 1.81 3kpkA1 GLU 395 HG3 -0.64 -0.11 0.03 -0.04 2.34 1.58 3kpkA1 LYS 396 H -0.15 0.49 -0.19 -0.55 8.42 8.01 3kpkA1 LYS 396 HA -0.15 0.03 0.38 -0.75 4.32 3.83 3kpkA1 LYS 396 HB2 -0.08 0.07 0.13 -0.04 1.87 1.95 3kpkA1 LYS 396 HB3 -0.06 0.09 0.14 -0.04 1.79 1.92 3kpkA1 LYS 396 HG2 -0.07 -0.03 -0.08 -0.04 1.46 1.24 3kpkA1 LYS 396 HG3 -0.07 -0.01 0.04 -0.04 1.46 1.38 3kpkA1 LYS 396 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 3kpkA1 LYS 396 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 3kpkA1 LYS 396 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 3kpkA1 LYS 396 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3kpkA1 TYR 397 H -0.02 0.59 -0.10 -0.55 8.29 8.21 3kpkA1 TYR 397 HA -0.16 0.03 0.44 -0.75 4.56 4.12 3kpkA1 TYR 397 HB2 -0.11 0.05 0.12 -0.04 3.06 3.07 3kpkA1 TYR 397 HB3 -0.20 0.02 0.20 -0.04 2.98 2.96 3kpkA1 TYR 397 HD2 -0.11 -0.01 -0.02 -0.04 7.15 6.97 3kpkA1 TYR 397 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 3kpkA1 PHE 398 H -0.30 0.74 0.01 -0.55 8.34 8.23 3kpkA1 PHE 398 HA -0.29 0.00 0.35 -0.75 4.62 3.93 3kpkA1 PHE 398 HB2 -0.91 0.06 0.14 -0.04 3.15 2.39 3kpkA1 PHE 398 HB3 -0.50 0.03 0.09 -0.04 3.06 2.64 3kpkA1 PHE 398 HD2 -0.14 0.02 -0.13 -0.04 7.28 6.99 3kpkA1 PHE 398 HE2 -0.14 -0.02 -0.02 -0.04 7.38 7.16 3kpkA1 PHE 398 HZ 0.02 0.21 0.10 -0.04 7.32 7.61 3kpkA1 ILE 399 H -0.22 0.60 -0.13 -0.55 8.25 7.95 3kpkA1 ILE 399 HA 0.07 -0.03 0.32 -0.75 4.18 3.79 3kpkA1 ILE 399 HB -0.16 0.14 0.14 -0.04 1.89 1.97 3kpkA1 ILE 399 HG12 0.30 -0.09 -0.04 -0.04 1.49 1.61 3kpkA1 ILE 399 HG13 -0.27 0.03 0.09 -0.04 1.21 1.01 3kpkA1 ILE 399 HG23 -0.10 0.00 -0.21 -0.04 0.93 0.58 3kpkA1 ILE 399 HD13 -0.00 -0.02 0.00 -0.04 0.88 0.82 3kpkA1 ARG 400 H -0.25 0.56 -0.14 -0.55 8.46 8.07 3kpkA1 ARG 400 HA -0.31 0.01 0.42 -0.75 4.34 3.71 3kpkA1 ARG 400 HB2 -0.19 0.09 0.16 -0.04 1.90 1.91 3kpkA1 ARG 400 HB3 -0.28 0.08 0.14 -0.04 1.80 1.70 3kpkA1 ARG 400 HG2 -0.23 -0.02 -0.10 -0.04 1.67 1.29 3kpkA1 ARG 400 HG3 -0.19 -0.03 0.05 -0.04 1.67 1.46 3kpkA1 ARG 400 HD2 -0.11 -0.02 -0.02 -0.04 3.22 3.03 3kpkA1 ARG 400 HD3 -0.11 -0.00 -0.01 -0.04 3.22 3.06 3kpkA1 LYS 401 H -0.49 0.59 -0.17 -0.55 8.42 7.79 3kpkA1 LYS 401 HA -0.48 0.06 0.39 -0.75 4.32 3.53 3kpkA1 LYS 401 HB2 -0.90 0.12 0.11 -0.04 1.87 1.17 3kpkA1 LYS 401 HB3 -0.61 0.01 0.03 -0.04 1.79 1.17 3kpkA1 LYS 401 HG2 -0.83 -0.08 -0.10 -0.04 1.46 0.41 3kpkA1 LYS 401 HG3 -0.60 0.15 0.05 -0.04 1.46 1.02 3kpkA1 LYS 401 HD2 -1.12 0.01 -0.00 -0.04 1.69 0.53 3kpkA1 LYS 401 HD3 -1.45 -0.05 0.00 -0.04 1.68 0.14 3kpkA1 LYS 401 HE2 -0.37 -0.03 0.00 -0.04 2.99 2.54 3kpkA1 LYS 401 HE3 -0.59 -0.08 0.06 -0.04 2.99 2.34 3kpkA1 MET 402 H -0.37 0.52 -0.26 -0.55 8.47 7.81 3kpkA1 MET 402 HA -0.15 -0.00 0.37 -0.75 4.52 3.99 3kpkA1 MET 402 HB2 -0.17 0.14 0.06 -0.04 2.15 2.14 3kpkA1 MET 402 HB3 -0.15 -0.08 -0.02 -0.04 2.03 1.75 3kpkA1 MET 402 HG2 -0.47 0.19 -0.03 -0.04 2.63 2.27 3kpkA1 MET 402 HG3 -0.85 -0.12 -0.09 -0.04 2.56 1.47 3kpkA1 MET 402 HE3 -0.26 0.04 -0.28 -0.04 2.10 1.56 3kpkA1 LYS 403 H -0.44 0.34 -0.45 -0.55 8.42 7.31 3kpkA1 LYS 403 HA -0.70 0.07 0.74 -0.75 4.32 3.67 3kpkA1 LYS 403 HB2 -0.50 0.12 0.15 -0.04 1.87 1.60 3kpkA1 LYS 403 HB3 -0.58 -0.06 0.01 -0.04 1.79 1.11 3kpkA1 LYS 403 HG2 -2.21 -0.05 -0.03 -0.04 1.46 -0.88 3kpkA1 LYS 403 HG3 -1.43 0.06 -0.09 -0.04 1.46 -0.05 3kpkA1 LYS 403 HD2 -0.55 0.01 -0.09 -0.04 1.69 1.02 3kpkA1 LYS 403 HD3 -0.50 -0.03 -0.03 -0.04 1.68 1.08 3kpkA1 LYS 403 HE2 -0.96 -0.04 -0.07 -0.04 2.99 1.88 3kpkA1 LYS 403 HE3 -1.03 -0.01 -0.14 -0.04 2.99 1.78 3kpkA1 MET 404 H -0.35 0.38 0.05 -0.55 8.47 8.00 3kpkA1 MET 404 HA -0.16 0.08 0.54 -0.75 4.52 4.24 3kpkA1 MET 404 HB2 -0.30 0.04 0.10 -0.04 2.15 1.95 3kpkA1 MET 404 HB3 -0.22 -0.03 0.02 -0.04 2.03 1.76 3kpkA1 MET 404 HG2 -0.13 -0.03 0.01 -0.04 2.63 2.44 3kpkA1 MET 404 HG3 -0.19 -0.03 -0.03 -0.04 2.56 2.27 3kpkA1 MET 404 HE3 -0.19 -0.00 -0.05 -0.04 2.10 1.82 3kpkA1 GLY 405 H -0.60 0.47 -0.09 -0.55 8.43 7.66 3kpkA1 GLY 405 HA2 -1.73 -0.04 0.29 -0.51 4.01 2.02 3kpkA1 GLY 405 HA3 -0.54 0.21 0.81 -0.51 4.01 3.98 3kpkA1 VAL 406 H -0.58 0.20 0.10 -0.55 8.24 7.41 3kpkA1 VAL 406 HA -0.38 0.12 0.89 -0.75 4.13 4.00 3kpkA1 VAL 406 HB -0.07 -0.01 0.10 -0.04 2.12 2.11 3kpkA1 VAL 406 HG13 -0.14 -0.02 -0.20 -0.04 0.97 0.57 3kpkA1 VAL 406 HG23 -0.46 0.01 -0.15 -0.04 0.95 0.30 3kpkA1 SER 407 H -0.19 0.06 0.10 -0.55 8.46 7.88 3kpkA1 SER 407 HA -0.05 0.28 0.88 -0.75 4.49 4.85 3kpkA1 SER 407 HB2 -0.05 0.02 -0.01 -0.04 3.95 3.87 3kpkA1 SER 407 HB3 -0.08 0.07 -0.08 -0.04 3.93 3.80 3kpkA1 GLU 408 H -0.12 -0.02 0.04 -0.55 8.60 7.95 3kpkA1 GLU 408 HA -0.01 0.28 0.62 -0.75 4.29 4.42 3kpkA1 GLU 408 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 3kpkA1 GLU 408 HB3 -0.05 -0.02 -0.14 -0.04 1.99 1.74 3kpkA1 GLU 408 HG2 -0.03 0.26 -0.32 -0.04 2.34 2.21 3kpkA1 GLU 408 HG3 -0.06 -0.01 -0.08 -0.04 2.34 2.15 3kpkA1 PRO 409 HA 0.12 0.02 0.48 -0.51 4.44 4.55 3kpkA1 PRO 409 HB2 0.09 -0.02 0.01 -0.04 2.28 2.32 3kpkA1 PRO 409 HB3 0.10 0.02 0.02 -0.04 2.02 2.12 3kpkA1 PRO 409 HG2 0.04 0.05 0.04 -0.04 2.03 2.13 3kpkA1 PRO 409 HG3 0.05 0.08 0.06 -0.04 2.03 2.17 3kpkA1 PRO 409 HD2 0.02 0.10 0.15 -0.04 3.68 3.90 3kpkA1 PRO 409 HD3 0.03 0.22 0.11 -0.04 3.65 3.97 3kpkA1 PHE 410 H 0.35 0.13 0.16 -0.55 8.34 8.42 3kpkA1 PHE 410 HA 0.09 0.15 0.08 -0.75 4.62 4.18 3kpkA1 PHE 410 HB2 0.20 0.06 0.14 -0.04 3.15 3.51 3kpkA1 PHE 410 HB3 0.64 -0.06 0.02 -0.04 3.06 3.61 3kpkA1 PHE 410 HD2 -0.05 -0.01 -0.04 -0.04 7.28 7.14 3kpkA1 PHE 410 HE2 -0.32 -0.00 -0.04 -0.04 7.38 6.98 3kpkA1 PHE 410 HZ -1.15 0.05 -0.01 -0.04 7.32 6.16 3kpkA1 TYR 411 H 0.54 0.11 -0.40 -0.55 8.29 7.99 3kpkA1 TYR 411 HA 0.24 0.20 0.87 -0.75 4.56 5.12 3kpkA1 TYR 411 HB2 0.23 0.06 0.11 -0.04 3.06 3.42 3kpkA1 TYR 411 HB3 0.10 -0.05 0.12 -0.04 2.98 3.10 3kpkA1 TYR 411 HD2 0.21 -0.09 -0.11 -0.04 7.15 7.12 3kpkA1 TYR 411 HE2 -0.06 0.00 -0.06 -0.04 6.85 6.69 3kpkA1 GLU 412 H 0.09 0.47 -0.23 -0.55 8.60 8.38 3kpkA1 GLU 412 HA 0.05 0.12 0.59 -0.75 4.29 4.30 3kpkA1 GLU 412 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 3kpkA1 GLU 412 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 3kpkA1 GLU 412 HG2 0.00 0.07 -0.03 -0.04 2.34 2.34 3kpkA1 GLU 412 HG3 0.01 0.00 -0.03 -0.04 2.34 2.28 3kpkA1 LYS 413 H -0.05 0.00 -0.51 -0.55 8.42 7.30 3kpkA1 LYS 413 HA -0.30 0.14 0.47 -0.75 4.32 3.88 3kpkA1 LYS 413 HB2 -0.14 0.00 -0.06 -0.04 1.87 1.64 3kpkA1 LYS 413 HB3 -0.36 0.03 0.02 -0.04 1.79 1.43 3kpkA1 LYS 413 HG2 -0.69 0.06 0.01 -0.04 1.46 0.81 3kpkA1 LYS 413 HG3 -0.29 -0.01 0.06 -0.04 1.46 1.18 3kpkA1 LYS 413 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 3kpkA1 LYS 413 HD3 -0.13 -0.03 -0.04 -0.04 1.68 1.44 3kpkA1 LYS 413 HE2 -0.39 0.05 -0.04 -0.04 2.99 2.57 3kpkA1 LYS 413 HE3 0.17 -0.03 -0.05 -0.04 2.99 3.04 3kpkA1 VAL 414 H -0.01 0.36 -0.45 -0.55 8.24 7.59 3kpkA1 VAL 414 HA -0.03 0.10 0.41 -0.75 4.13 3.85 3kpkA1 VAL 414 HB 0.08 0.08 0.02 -0.04 2.12 2.26 3kpkA1 VAL 414 HG13 0.13 -0.00 0.06 -0.04 0.97 1.13 3kpkA1 VAL 414 HG23 0.06 0.03 0.01 -0.04 0.95 1.00 3kpkA1 LEU 415 H 0.00 0.33 -0.99 -0.55 8.37 7.17 3kpkA1 LEU 415 HA 0.09 0.07 0.71 -0.75 4.35 4.47 3kpkA1 LEU 415 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 3kpkA1 LEU 415 HB3 0.01 0.50 0.13 -0.04 1.64 2.24 3kpkA1 LEU 415 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 3kpkA1 LEU 415 HD13 0.02 0.03 -0.33 -0.04 0.93 0.60 3kpkA1 LEU 415 HD23 0.03 -0.02 0.03 -0.04 0.89 0.88 3kpkA1 PHE 416 H 0.32 0.39 -0.17 -0.55 8.34 8.32 3kpkA1 PHE 416 HA -0.02 0.10 0.39 -0.75 4.62 4.34 3kpkA1 PHE 416 HB2 -0.02 -0.01 0.13 -0.04 3.15 3.20 3kpkA1 PHE 416 HB3 -0.03 0.02 0.12 -0.04 3.06 3.13 3kpkA1 PHE 416 HD2 -0.01 -0.10 -0.16 -0.04 7.28 6.97 3kpkA1 PHE 416 HE2 -0.00 -0.04 -0.09 -0.04 7.38 7.21 3kpkA1 PHE 416 HZ -0.02 -0.05 -0.09 -0.04 7.32 7.12 3kpkA1 LYS 417 H 0.21 -0.13 -1.37 -0.55 8.42 6.57 3kpkA1 LYS 417 HA -0.19 0.12 0.64 -0.75 4.32 4.14 3kpkA1 LYS 417 HB2 0.12 -0.03 -0.11 -0.04 1.87 1.80 3kpkA1 LYS 417 HB3 0.05 0.03 -0.03 -0.04 1.79 1.80 3kpkA1 LYS 417 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 3kpkA1 LYS 417 HG3 -0.09 0.02 0.01 -0.04 1.46 1.35 3kpkA1 LYS 417 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.65 3kpkA1 LYS 417 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.52 3kpkA1 LYS 417 HE2 -0.21 -0.04 -0.19 -0.04 2.99 2.52 3kpkA1 LYS 417 HE3 -0.16 -0.05 -0.08 -0.04 2.99 2.66 3kpkA1 MET 418 H 0.06 0.07 -0.08 -0.55 8.47 7.97 3kpkA1 MET 418 HA 0.00 0.11 0.12 -0.75 4.52 4.00 3kpkA1 MET 418 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 3kpkA1 MET 418 HB3 0.02 0.00 0.05 -0.04 2.03 2.06 3kpkA1 MET 418 HG2 0.06 -0.07 0.18 -0.04 2.63 2.77 3kpkA1 MET 418 HG3 0.04 0.00 0.06 -0.04 2.56 2.62 3kpkA1 MET 418 HE3 0.05 0.03 -0.00 -0.04 2.10 2.14