============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 1 0.900 29.476 15.367 -38.609 -99.200 -91.000 PHE 5 1.000 18.299 16.962 -38.208 -99.200 -91.000 TYR 21 0.840 7.620 21.844 -17.873 -99.200 -91.000 HIS 23 0.900 1.455 32.643 -18.156 -99.200 -91.000 TRP 29 1.040 -1.933 28.089 -12.039 -99.200 -91.000 TRP6 29 1.020 -3.505 27.616 -13.734 -99.200 -91.000 PHE 41 1.000 14.615 37.376 12.424 -99.200 -91.000 PHE 44 1.000 20.341 33.095 18.063 -99.200 -91.000 PHE 52 1.000 20.643 45.497 17.373 -99.200 -91.000 TYR 72 0.840 16.274 42.604 15.459 -99.200 -91.000 PHE 87 1.000 17.322 29.318 19.177 -99.200 -91.000 PHE 116 1.000 9.814 44.134 24.709 -99.200 -91.000 PHE 121 1.000 6.707 43.977 19.296 -99.200 -91.000 TYR 125 0.840 2.510 29.900 18.051 -99.200 -91.000 TYR 135 0.840 19.677 28.736 29.268 -99.200 -91.000 HIS 138 0.900 27.338 19.902 31.475 -99.200 -91.000 HIS 140 0.900 28.996 17.735 26.709 -99.200 -91.000 TYR 145 0.840 24.697 8.749 34.671 -99.200 -91.000 TYR 166 0.840 11.834 28.150 28.552 -99.200 -91.000 HIS 172 0.900 1.527 32.468 22.042 -99.200 -91.000 HIS 197 0.900 -5.821 23.559 28.151 -99.200 -91.000 PHE 200 1.000 2.707 23.005 17.075 -99.200 -91.000 TYR 204 0.840 14.604 22.305 17.556 -99.200 -91.000 PHE 208 1.000 19.555 13.846 10.069 -99.200 -91.000 TYR 213 0.840 24.190 22.046 13.837 -99.200 -91.000 TYR 218 0.840 20.643 10.655 23.835 -99.200 -91.000 PHE 249 1.000 24.176 21.197 2.554 -99.200 -91.000 TYR 250 0.840 21.112 16.575 6.961 -99.200 -91.000 TYR 269 0.840 16.687 26.251 13.007 -99.200 -91.000 HIS 270 0.900 18.713 28.575 5.055 -99.200 -91.000 TYR 275 0.840 21.888 34.163 7.324 -99.200 -91.000 HIS 278 0.900 23.992 36.665 3.743 -99.200 -91.000 PHE 293 1.000 11.970 34.478 -3.339 -99.200 -91.000 HIS 296 0.900 14.831 29.913 2.683 -99.200 -91.000 PHE 299 1.000 14.350 25.048 3.466 -99.200 -91.000 TYR 310 0.840 19.529 32.052 11.819 -99.200 -91.000 PHE 315 1.000 12.683 33.960 1.660 -99.200 -91.000 TRP 318 1.040 13.793 39.598 -1.330 -99.200 -91.000 TRP6 318 1.020 15.342 37.986 -0.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aw5A1 HIS 2 HA -0.00 -0.10 0.23 -0.75 4.63 4.01 1aw5A1 HIS 2 HB2 -0.00 -0.02 0.04 -0.04 3.26 3.23 1aw5A1 HIS 2 HB3 -0.00 -0.02 0.05 -0.04 3.20 3.18 1aw5A1 HIS 2 HD2 -0.01 -0.02 -0.13 -0.04 6.97 6.76 1aw5A1 HIS 2 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 1aw5A1 THR 3 H -0.24 0.14 0.10 -0.55 8.28 7.74 1aw5A1 THR 3 HA -0.17 0.18 0.89 -0.75 4.39 4.54 1aw5A1 THR 3 HB -0.05 0.01 0.03 -0.04 4.32 4.27 1aw5A1 THR 3 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.01 1aw5A1 ALA 4 H -0.09 0.12 0.11 -0.55 8.40 7.99 1aw5A1 ALA 4 HA -0.21 0.01 0.47 -0.75 4.34 3.87 1aw5A1 ALA 4 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1aw5A1 GLU 5 H -0.16 0.11 0.24 -0.55 8.60 8.24 1aw5A1 GLU 5 HA 0.02 0.11 0.65 -0.75 4.29 4.32 1aw5A1 GLU 5 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 1aw5A1 GLU 5 HB3 -0.06 -0.03 0.11 -0.04 1.99 1.96 1aw5A1 GLU 5 HG2 -0.01 -0.05 -0.27 -0.04 2.34 1.96 1aw5A1 GLU 5 HG3 0.02 -0.00 0.00 -0.04 2.34 2.32 1aw5A1 PHE 6 H 0.15 0.21 0.06 -0.55 8.34 8.21 1aw5A1 PHE 6 HA -0.00 0.13 0.84 -0.75 4.62 4.84 1aw5A1 PHE 6 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.16 1aw5A1 PHE 6 HB3 -0.01 0.07 0.02 -0.04 3.06 3.11 1aw5A1 PHE 6 HD2 -0.01 0.05 -0.14 -0.04 7.28 7.13 1aw5A1 PHE 6 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 1aw5A1 PHE 6 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1aw5A1 LEU 7 H 0.05 0.11 0.03 -0.55 8.37 8.01 1aw5A1 LEU 7 HA 0.05 0.05 0.49 -0.75 4.35 4.19 1aw5A1 LEU 7 HB2 0.03 0.00 -0.00 -0.04 1.64 1.63 1aw5A1 LEU 7 HB3 0.03 0.05 0.10 -0.04 1.64 1.77 1aw5A1 LEU 7 HG 0.00 -0.00 0.02 -0.04 1.64 1.61 1aw5A1 LEU 7 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1aw5A1 LEU 7 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1aw5A1 GLU 8 H 0.03 0.07 0.18 -0.55 8.60 8.34 1aw5A1 GLU 8 HA 0.04 0.19 0.81 -0.75 4.29 4.57 1aw5A1 GLU 8 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 1aw5A1 GLU 8 HB3 0.02 0.01 0.08 -0.04 1.99 2.07 1aw5A1 GLU 8 HG2 0.02 -0.05 0.12 -0.04 2.34 2.38 1aw5A1 GLU 8 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.25 1aw5A1 THR 9 H 0.02 0.18 0.16 -0.55 8.28 8.09 1aw5A1 THR 9 HA 0.02 0.21 1.01 -0.75 4.39 4.88 1aw5A1 THR 9 HB 0.02 0.03 0.05 -0.04 4.32 4.38 1aw5A1 THR 9 HG23 0.03 -0.00 -0.27 -0.04 1.22 0.93 1aw5A1 GLU 10 H 0.01 0.09 0.10 -0.55 8.60 8.26 1aw5A1 GLU 10 HA 0.01 0.14 0.65 -0.75 4.29 4.33 1aw5A1 GLU 10 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1aw5A1 GLU 10 HB3 0.01 0.01 0.14 -0.04 1.99 2.10 1aw5A1 GLU 10 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 1aw5A1 GLU 10 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.21 1aw5A1 PRO 11 HA 0.00 0.03 0.40 -0.51 4.44 4.36 1aw5A1 PRO 11 HB2 0.00 0.05 -0.02 -0.04 2.28 2.28 1aw5A1 PRO 11 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1aw5A1 PRO 11 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 1aw5A1 PRO 11 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1aw5A1 PRO 11 HD2 0.00 0.08 0.14 -0.04 3.68 3.87 1aw5A1 PRO 11 HD3 0.00 0.09 0.22 -0.04 3.65 3.93 1aw5A1 THR 12 H 0.00 0.05 0.15 -0.55 8.28 7.94 1aw5A1 THR 12 HA 0.01 0.05 0.42 -0.75 4.39 4.11 1aw5A1 THR 12 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 1aw5A1 THR 12 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 1aw5A1 GLU 13 H 0.01 0.11 0.16 -0.55 8.60 8.34 1aw5A1 GLU 13 HA 0.01 0.17 0.66 -0.75 4.29 4.38 1aw5A1 GLU 13 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 1aw5A1 GLU 13 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 1aw5A1 GLU 13 HG2 0.01 0.14 -0.11 -0.04 2.34 2.34 1aw5A1 GLU 13 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1aw5A1 ILE 14 H 0.01 0.20 0.15 -0.55 8.25 8.06 1aw5A1 ILE 14 HA 0.01 0.11 0.48 -0.75 4.18 4.03 1aw5A1 ILE 14 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 1aw5A1 ILE 14 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1aw5A1 ILE 14 HG13 0.01 -0.00 0.05 -0.04 1.21 1.22 1aw5A1 ILE 14 HG23 0.01 0.03 -0.08 -0.04 0.93 0.84 1aw5A1 ILE 14 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1aw5A1 SER 15 H 0.01 0.06 -0.13 -0.55 8.46 7.86 1aw5A1 SER 15 HA 0.02 0.13 0.32 -0.75 4.49 4.20 1aw5A1 SER 15 HB2 0.01 0.06 0.08 -0.04 3.95 4.07 1aw5A1 SER 15 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1aw5A1 SER 16 H 0.01 0.26 -0.83 -0.55 8.46 7.36 1aw5A1 SER 16 HA 0.02 0.17 0.69 -0.75 4.49 4.61 1aw5A1 SER 16 HB2 0.01 0.12 0.07 -0.04 3.95 4.11 1aw5A1 SER 16 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 1aw5A1 VAL 17 H 0.02 0.49 -0.11 -0.55 8.24 8.08 1aw5A1 VAL 17 HA 0.02 -0.01 0.78 -0.75 4.13 4.17 1aw5A1 VAL 17 HB 0.01 0.07 0.20 -0.04 2.12 2.36 1aw5A1 VAL 17 HG13 -0.00 -0.04 -0.09 -0.04 0.97 0.79 1aw5A1 VAL 17 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 1aw5A1 LEU 18 H 0.06 0.16 0.25 -0.55 8.37 8.29 1aw5A1 LEU 18 HA 0.08 0.24 0.82 -0.75 4.35 4.73 1aw5A1 LEU 18 HB2 0.19 -0.01 0.01 -0.04 1.64 1.79 1aw5A1 LEU 18 HB3 0.16 0.03 0.02 -0.04 1.64 1.82 1aw5A1 LEU 18 HG 0.06 0.11 -0.15 -0.04 1.64 1.62 1aw5A1 LEU 18 HD13 0.05 0.00 -0.03 -0.04 0.93 0.92 1aw5A1 LEU 18 HD23 0.05 0.03 -0.21 -0.04 0.89 0.72 1aw5A1 ALA 19 H 0.01 0.04 0.12 -0.55 8.40 8.03 1aw5A1 ALA 19 HA -0.59 0.15 0.38 -0.75 4.34 3.53 1aw5A1 ALA 19 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 1aw5A1 GLY 20 H -0.03 0.13 -0.45 -0.55 8.43 7.54 1aw5A1 GLY 20 HA2 -0.07 0.07 0.38 -0.51 4.01 3.88 1aw5A1 GLY 20 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 1aw5A1 GLY 21 H 0.05 0.42 -0.48 -0.55 8.43 7.87 1aw5A1 GLY 21 HA2 0.12 0.08 0.50 -0.51 4.01 4.19 1aw5A1 GLY 21 HA3 0.18 0.09 0.26 -0.51 4.01 4.03 1aw5A1 TYR 22 H -0.13 0.37 -0.37 -0.55 8.29 7.60 1aw5A1 TYR 22 HA 0.01 0.02 0.49 -0.75 4.56 4.32 1aw5A1 TYR 22 HB2 0.00 -0.02 -0.02 -0.04 3.06 2.98 1aw5A1 TYR 22 HB3 0.03 0.16 -0.18 -0.04 2.98 2.95 1aw5A1 TYR 22 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 1aw5A1 TYR 22 HE2 0.00 -0.04 -0.18 -0.04 6.85 6.59 1aw5A1 ASN 23 H -0.01 -0.11 0.08 -0.55 8.53 7.94 1aw5A1 ASN 23 HA -0.09 0.18 0.75 -0.75 4.76 4.85 1aw5A1 ASN 23 HB2 -0.06 -0.03 0.03 -0.04 2.88 2.77 1aw5A1 ASN 23 HB3 -0.14 0.12 -0.06 -0.04 2.79 2.67 1aw5A1 ASN 23 HD21 -0.05 0.17 0.01 -0.04 7.03 7.11 1aw5A1 ASN 23 HD22 -0.11 0.15 -0.06 -0.04 7.74 7.67 1aw5A1 HIS 24 H 0.02 -0.08 0.17 -0.55 8.41 7.99 1aw5A1 HIS 24 HA -0.09 0.29 0.85 -0.75 4.63 4.93 1aw5A1 HIS 24 HB2 -0.13 0.09 0.02 -0.04 3.26 3.20 1aw5A1 HIS 24 HB3 -0.21 -0.10 0.12 -0.04 3.20 2.96 1aw5A1 HIS 24 HD2 -0.09 0.05 0.05 -0.04 6.97 6.94 1aw5A1 HIS 24 HE1 -0.14 0.07 0.02 -0.04 7.75 7.67 1aw5A1 PRO 25 HA -0.14 0.13 0.36 -0.51 4.44 4.28 1aw5A1 PRO 25 HB2 -0.29 0.06 -0.03 -0.04 2.28 1.98 1aw5A1 PRO 25 HB3 -0.19 0.08 0.09 -0.04 2.02 1.96 1aw5A1 PRO 25 HG2 -0.50 0.07 0.09 -0.04 2.03 1.65 1aw5A1 PRO 25 HG3 -0.27 0.09 0.10 -0.04 2.03 1.91 1aw5A1 PRO 25 HD2 -1.87 0.08 0.24 -0.04 3.68 2.08 1aw5A1 PRO 25 HD3 -0.36 0.24 0.25 -0.04 3.65 3.75 1aw5A1 LEU 26 H -0.23 0.10 -0.25 -0.55 8.37 7.44 1aw5A1 LEU 26 HA -0.08 0.16 0.48 -0.75 4.35 4.15 1aw5A1 LEU 26 HB2 0.06 0.04 0.07 -0.04 1.64 1.76 1aw5A1 LEU 26 HB3 0.01 -0.03 0.02 -0.04 1.64 1.61 1aw5A1 LEU 26 HG -1.02 -0.00 -0.15 -0.04 1.64 0.42 1aw5A1 LEU 26 HD13 0.10 0.01 0.07 -0.04 0.93 1.07 1aw5A1 LEU 26 HD23 -0.14 0.01 -0.02 -0.04 0.89 0.70 1aw5A1 LEU 27 H -0.09 0.16 -0.25 -0.55 8.37 7.64 1aw5A1 LEU 27 HA -0.23 0.10 0.48 -0.75 4.35 3.94 1aw5A1 LEU 27 HB2 -0.02 -0.07 0.16 -0.04 1.64 1.68 1aw5A1 LEU 27 HB3 0.06 0.29 0.08 -0.04 1.64 2.02 1aw5A1 LEU 27 HG -0.33 -0.10 0.03 -0.04 1.64 1.19 1aw5A1 LEU 27 HD13 -0.05 -0.05 -0.07 -0.04 0.93 0.72 1aw5A1 LEU 27 HD23 -0.37 0.04 -0.01 -0.04 0.89 0.51 1aw5A1 ARG 28 H -0.03 0.23 -0.71 -0.55 8.46 7.41 1aw5A1 ARG 28 HA 0.07 0.15 0.62 -0.75 4.34 4.43 1aw5A1 ARG 28 HB2 -0.01 0.17 0.08 -0.04 1.90 2.10 1aw5A1 ARG 28 HB3 0.01 -0.00 0.04 -0.04 1.80 1.82 1aw5A1 ARG 28 HG2 0.05 0.02 -0.06 -0.04 1.67 1.65 1aw5A1 ARG 28 HG3 0.07 -0.07 -0.21 -0.04 1.67 1.42 1aw5A1 ARG 28 HD2 -0.02 0.00 -0.08 -0.04 3.22 3.08 1aw5A1 ARG 28 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.11 1aw5A1 GLN 29 H 0.08 0.24 -0.24 -0.55 8.47 8.00 1aw5A1 GLN 29 HA 0.11 0.11 0.52 -0.75 4.36 4.34 1aw5A1 GLN 29 HB2 0.24 0.12 0.14 -0.04 2.15 2.62 1aw5A1 GLN 29 HB3 0.18 0.01 0.00 -0.04 2.02 2.18 1aw5A1 GLN 29 HG2 0.04 0.01 0.04 -0.04 2.40 2.45 1aw5A1 GLN 29 HG3 0.07 -0.04 0.05 -0.04 2.39 2.43 1aw5A1 GLN 29 HE21 0.05 0.00 -0.02 -0.04 6.97 6.96 1aw5A1 GLN 29 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.58 1aw5A1 TRP 30 H 0.37 0.22 -0.08 -0.55 7.97 7.93 1aw5A1 TRP 30 HA 0.02 0.07 0.40 -0.75 4.62 4.36 1aw5A1 TRP 30 HB2 0.05 -0.01 0.19 -0.04 3.23 3.42 1aw5A1 TRP 30 HB3 0.03 0.02 -0.01 -0.04 3.23 3.23 1aw5A1 TRP 30 HD1 0.03 -0.04 -0.05 -0.04 7.22 7.13 1aw5A1 TRP 30 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 1aw5A1 TRP 30 HE3 0.02 0.06 -0.01 -0.04 7.59 7.62 1aw5A1 TRP 30 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.37 1aw5A1 TRP 30 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1aw5A1 TRP 30 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.10 1aw5A1 GLN 31 H 0.21 0.20 -0.45 -0.55 8.47 7.88 1aw5A1 GLN 31 HA 0.11 0.05 0.43 -0.75 4.36 4.20 1aw5A1 GLN 31 HB2 0.08 0.04 0.04 -0.04 2.15 2.27 1aw5A1 GLN 31 HB3 0.04 -0.09 0.09 -0.04 2.02 2.02 1aw5A1 GLN 31 HG2 0.17 0.31 0.17 -0.04 2.40 3.00 1aw5A1 GLN 31 HG3 0.09 -0.13 0.00 -0.04 2.39 2.31 1aw5A1 GLN 31 HE21 0.14 -0.13 0.02 -0.04 6.97 6.96 1aw5A1 GLN 31 HE22 0.19 0.62 0.19 -0.04 7.69 8.65 1aw5A1 SER 32 H 0.10 0.39 -0.63 -0.55 8.46 7.77 1aw5A1 SER 32 HA 0.03 0.10 0.88 -0.75 4.49 4.75 1aw5A1 SER 32 HB2 0.04 0.01 -0.00 -0.04 3.95 3.96 1aw5A1 SER 32 HB3 0.06 0.02 0.02 -0.04 3.93 3.99 1aw5A1 GLU 33 H 0.02 0.14 0.12 -0.55 8.60 8.34 1aw5A1 GLU 33 HA 0.01 0.04 0.34 -0.75 4.29 3.92 1aw5A1 GLU 33 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 1aw5A1 GLU 33 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1aw5A1 GLU 33 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1aw5A1 GLU 33 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1aw5A1 ARG 34 H 0.03 0.11 -0.35 -0.55 8.46 7.69 1aw5A1 ARG 34 HA 0.02 0.07 0.43 -0.75 4.34 4.11 1aw5A1 ARG 34 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 1aw5A1 ARG 34 HB3 0.01 0.07 -0.39 -0.04 1.80 1.45 1aw5A1 ARG 34 HG2 0.02 -0.03 -0.16 -0.04 1.67 1.46 1aw5A1 ARG 34 HG3 0.02 -0.02 -0.45 -0.04 1.67 1.17 1aw5A1 ARG 34 HD2 0.01 0.24 -0.11 -0.04 3.22 3.33 1aw5A1 ARG 34 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 1aw5A1 GLN 35 H 0.03 0.17 0.10 -0.55 8.47 8.22 1aw5A1 GLN 35 HA 0.06 0.14 0.88 -0.75 4.36 4.68 1aw5A1 GLN 35 HB2 0.05 -0.00 -0.01 -0.04 2.15 2.15 1aw5A1 GLN 35 HB3 0.07 0.01 0.01 -0.04 2.02 2.07 1aw5A1 GLN 35 HG2 0.08 0.01 -0.04 -0.04 2.40 2.40 1aw5A1 GLN 35 HG3 0.05 0.02 -0.17 -0.04 2.39 2.25 1aw5A1 GLN 35 HE21 0.09 -0.08 -0.07 -0.04 6.97 6.87 1aw5A1 GLN 35 HE22 0.06 0.12 -0.06 -0.04 7.69 7.77 1aw5A1 LEU 36 H 0.08 0.10 0.11 -0.55 8.37 8.10 1aw5A1 LEU 36 HA 0.01 0.09 0.46 -0.75 4.35 4.16 1aw5A1 LEU 36 HB2 0.06 -0.03 0.08 -0.04 1.64 1.70 1aw5A1 LEU 36 HB3 0.12 -0.03 0.10 -0.04 1.64 1.78 1aw5A1 LEU 36 HG -0.06 0.12 -0.20 -0.04 1.64 1.46 1aw5A1 LEU 36 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.70 1aw5A1 LEU 36 HD23 -0.21 -0.04 -0.09 -0.04 0.89 0.51 1aw5A1 THR 37 H -0.00 0.19 0.19 -0.55 8.28 8.11 1aw5A1 THR 37 HA 0.04 0.20 0.84 -0.75 4.39 4.71 1aw5A1 THR 37 HB -0.00 -0.16 0.12 -0.04 4.32 4.23 1aw5A1 THR 37 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 1aw5A1 LYS 38 H 0.01 0.14 0.14 -0.55 8.42 8.15 1aw5A1 LYS 38 HA -0.00 0.09 0.49 -0.75 4.32 4.14 1aw5A1 LYS 38 HB2 0.00 -0.03 0.12 -0.04 1.87 1.91 1aw5A1 LYS 38 HB3 -0.01 0.12 -0.01 -0.04 1.79 1.84 1aw5A1 LYS 38 HG2 0.05 -0.04 -0.09 -0.04 1.46 1.33 1aw5A1 LYS 38 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 1aw5A1 LYS 38 HD2 0.00 0.09 0.10 -0.04 1.69 1.83 1aw5A1 LYS 38 HD3 0.01 -0.06 0.07 -0.04 1.68 1.66 1aw5A1 LYS 38 HE2 0.05 -0.09 -0.12 -0.04 2.99 2.80 1aw5A1 LYS 38 HE3 0.04 -0.06 -0.10 -0.04 2.99 2.83 1aw5A1 ASN 39 H -0.02 -0.02 -0.11 -0.55 8.53 7.83 1aw5A1 ASN 39 HA -0.05 0.19 0.47 -0.75 4.76 4.61 1aw5A1 ASN 39 HB2 -0.07 0.03 0.10 -0.04 2.88 2.91 1aw5A1 ASN 39 HB3 -0.04 0.02 0.05 -0.04 2.79 2.78 1aw5A1 ASN 39 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 1aw5A1 ASN 39 HD22 -0.04 0.02 0.04 -0.04 7.74 7.71 1aw5A1 LEU 41 HA -0.09 -0.04 0.39 -0.75 4.35 3.86 1aw5A1 LEU 41 HB2 -0.05 0.05 0.03 -0.04 1.64 1.63 1aw5A1 LEU 41 HB3 -0.05 -0.14 -0.01 -0.04 1.64 1.41 1aw5A1 LEU 41 HG -0.09 0.17 0.08 -0.04 1.64 1.76 1aw5A1 LEU 41 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.79 1aw5A1 LEU 41 HD23 -0.26 -0.04 -0.04 -0.04 0.89 0.50 1aw5A1 ILE 42 H -0.08 0.50 0.30 -0.55 8.25 8.42 1aw5A1 ILE 42 HA -0.02 0.30 0.97 -0.75 4.18 4.69 1aw5A1 ILE 42 HB -0.14 -0.12 -0.06 -0.04 1.89 1.53 1aw5A1 ILE 42 HG12 -0.07 0.04 -0.22 -0.04 1.49 1.21 1aw5A1 ILE 42 HG13 -0.09 0.09 -0.61 -0.04 1.21 0.55 1aw5A1 ILE 42 HG23 -0.07 -0.03 -0.43 -0.04 0.93 0.36 1aw5A1 ILE 42 HD13 -0.12 -0.02 -0.25 -0.04 0.88 0.44 1aw5A1 PHE 43 H 0.12 0.56 0.20 -0.55 8.34 8.66 1aw5A1 PHE 43 HA -0.10 0.23 0.94 -0.75 4.62 4.94 1aw5A1 PHE 43 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.12 1aw5A1 PHE 43 HB3 -0.02 0.03 0.16 -0.04 3.06 3.20 1aw5A1 PHE 43 HD2 0.02 0.06 0.07 -0.04 7.28 7.39 1aw5A1 PHE 43 HE2 0.17 -0.04 0.04 -0.04 7.38 7.50 1aw5A1 PHE 43 HZ 0.20 -0.05 0.05 -0.04 7.32 7.48 1aw5A1 PRO 44 HA -0.13 0.16 0.62 -0.51 4.44 4.58 1aw5A1 PRO 44 HB2 -0.08 -0.06 0.02 -0.04 2.28 2.11 1aw5A1 PRO 44 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.98 1aw5A1 PRO 44 HG2 -0.78 -0.05 -0.11 -0.04 2.03 1.05 1aw5A1 PRO 44 HG3 -0.29 0.06 -0.09 -0.04 2.03 1.67 1aw5A1 PRO 44 HD2 -0.35 0.01 0.11 -0.04 3.68 3.42 1aw5A1 PRO 44 HD3 -0.19 0.43 0.36 -0.04 3.65 4.20 1aw5A1 LEU 45 H -0.19 0.75 0.38 -0.55 8.37 8.77 1aw5A1 LEU 45 HA -0.20 0.16 0.96 -0.75 4.35 4.51 1aw5A1 LEU 45 HB2 -0.10 0.02 -0.00 -0.04 1.64 1.51 1aw5A1 LEU 45 HB3 -0.07 -0.06 -0.13 -0.04 1.64 1.35 1aw5A1 LEU 45 HG -0.04 0.09 -0.27 -0.04 1.64 1.38 1aw5A1 LEU 45 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.83 1aw5A1 LEU 45 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 1aw5A1 PHE 46 H 0.07 0.27 0.16 -0.55 8.34 8.29 1aw5A1 PHE 46 HA 0.07 0.29 0.97 -0.75 4.62 5.20 1aw5A1 PHE 46 HB2 -0.10 0.13 0.23 -0.04 3.15 3.37 1aw5A1 PHE 46 HB3 -0.05 -0.01 -0.00 -0.04 3.06 2.96 1aw5A1 PHE 46 HD2 -0.06 0.07 -0.07 -0.04 7.28 7.18 1aw5A1 PHE 46 HE2 -0.20 -0.01 -0.10 -0.04 7.38 7.03 1aw5A1 PHE 46 HZ -0.21 -0.04 -0.09 -0.04 7.32 6.94 1aw5A1 ILE 47 H 0.05 0.60 0.22 -0.55 8.25 8.56 1aw5A1 ILE 47 HA -0.01 0.29 0.89 -0.75 4.18 4.60 1aw5A1 ILE 47 HB -0.00 -0.09 -0.06 -0.04 1.89 1.69 1aw5A1 ILE 47 HG12 -0.05 0.01 -0.21 -0.04 1.49 1.20 1aw5A1 ILE 47 HG13 -0.04 -0.09 -0.39 -0.04 1.21 0.65 1aw5A1 ILE 47 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.75 1aw5A1 ILE 47 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.70 1aw5A1 SER 48 H -0.01 0.88 0.26 -0.55 8.46 9.03 1aw5A1 SER 48 HA 0.01 0.22 0.81 -0.75 4.49 4.78 1aw5A1 SER 48 HB2 -0.02 0.04 -0.10 -0.04 3.95 3.83 1aw5A1 SER 48 HB3 -0.01 0.05 -0.18 -0.04 3.93 3.74 1aw5A1 ASP 49 H 0.01 0.29 0.27 -0.55 8.40 8.43 1aw5A1 ASP 49 HA 0.02 0.11 0.40 -0.75 4.63 4.41 1aw5A1 ASP 49 HB2 0.01 -0.09 0.42 -0.04 2.71 3.01 1aw5A1 ASP 49 HB3 0.01 0.08 0.07 -0.04 2.70 2.82 1aw5A1 ASN 50 H 0.00 0.03 -0.08 -0.55 8.53 7.93 1aw5A1 ASN 50 HA 0.01 0.19 0.55 -0.75 4.76 4.76 1aw5A1 ASN 50 HB2 0.00 0.06 0.09 -0.04 2.88 3.00 1aw5A1 ASN 50 HB3 0.00 -0.01 0.16 -0.04 2.79 2.90 1aw5A1 ASN 50 HD21 0.01 0.08 -0.10 -0.04 7.03 6.98 1aw5A1 ASN 50 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 1aw5A1 PRO 51 HA -0.01 -0.08 0.35 -0.51 4.44 4.19 1aw5A1 PRO 51 HB2 0.01 0.05 -0.01 -0.04 2.28 2.28 1aw5A1 PRO 51 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 1aw5A1 PRO 51 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 1aw5A1 PRO 51 HG3 0.01 0.15 0.16 -0.04 2.03 2.31 1aw5A1 PRO 51 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 1aw5A1 PRO 51 HD3 0.01 0.32 0.45 -0.04 3.65 4.39 1aw5A1 ASP 52 H 0.01 0.02 -0.61 -0.55 8.40 7.28 1aw5A1 ASP 52 HA 0.01 0.20 0.92 -0.75 4.63 5.01 1aw5A1 ASP 52 HB2 0.01 -0.04 -0.06 -0.04 2.71 2.58 1aw5A1 ASP 52 HB3 0.02 0.05 0.05 -0.04 2.70 2.77 1aw5A1 ASP 53 H 0.02 0.46 -0.02 -0.55 8.40 8.31 1aw5A1 ASP 53 HA 0.05 -0.00 0.32 -0.75 4.63 4.25 1aw5A1 ASP 53 HB2 0.01 0.25 0.12 -0.04 2.71 3.05 1aw5A1 ASP 53 HB3 0.00 0.02 -0.27 -0.04 2.70 2.41 1aw5A1 PHE 54 H 0.06 0.01 0.12 -0.55 8.34 7.99 1aw5A1 PHE 54 HA -0.07 0.01 0.21 -0.75 4.62 4.03 1aw5A1 PHE 54 HB2 -0.03 0.37 0.30 -0.04 3.15 3.75 1aw5A1 PHE 54 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.09 1aw5A1 PHE 54 HD2 -0.04 -0.02 0.04 -0.04 7.28 7.21 1aw5A1 PHE 54 HE2 0.01 0.00 -0.06 -0.04 7.38 7.29 1aw5A1 PHE 54 HZ 0.29 0.03 -0.04 -0.04 7.32 7.56 1aw5A1 THR 55 H -0.09 0.46 0.27 -0.55 8.28 8.37 1aw5A1 THR 55 HA -0.00 0.13 0.80 -0.75 4.39 4.56 1aw5A1 THR 55 HB -0.07 -0.01 0.17 -0.04 4.32 4.37 1aw5A1 THR 55 HG23 -0.04 0.06 -0.10 -0.04 1.22 1.10 1aw5A1 GLU 56 H -0.03 0.15 0.15 -0.55 8.60 8.33 1aw5A1 GLU 56 HA -0.11 0.07 0.39 -0.75 4.29 3.89 1aw5A1 GLU 56 HB2 -0.02 -0.06 0.15 -0.04 2.09 2.12 1aw5A1 GLU 56 HB3 -0.03 0.16 -0.02 -0.04 1.99 2.06 1aw5A1 GLU 56 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1aw5A1 GLU 56 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 1aw5A1 ILE 57 H -0.13 0.43 0.30 -0.55 8.25 8.30 1aw5A1 ILE 57 HA -0.12 0.14 0.64 -0.75 4.18 4.09 1aw5A1 ILE 57 HB -0.21 -0.04 0.01 -0.04 1.89 1.60 1aw5A1 ILE 57 HG12 -0.22 0.02 -0.09 -0.04 1.49 1.16 1aw5A1 ILE 57 HG13 -0.21 0.01 -0.02 -0.04 1.21 0.95 1aw5A1 ILE 57 HG23 -0.22 -0.04 0.06 -0.04 0.93 0.69 1aw5A1 ILE 57 HD13 -0.51 -0.01 -0.19 -0.04 0.88 0.13 1aw5A1 ASP 58 H -0.11 0.21 0.14 -0.55 8.40 8.10 1aw5A1 ASP 58 HA -0.07 0.02 0.50 -0.75 4.63 4.32 1aw5A1 ASP 58 HB2 -0.05 0.13 -0.56 -0.04 2.71 2.20 1aw5A1 ASP 58 HB3 -0.05 -0.02 -0.10 -0.04 2.70 2.49 1aw5A1 SER 59 H -0.06 0.14 0.05 -0.55 8.46 8.05 1aw5A1 SER 59 HA -0.04 0.11 0.52 -0.75 4.49 4.32 1aw5A1 SER 59 HB2 -0.05 -0.00 -0.17 -0.04 3.95 3.68 1aw5A1 SER 59 HB3 -0.03 -0.08 0.10 -0.04 3.93 3.88 1aw5A1 ALA 60 H -0.06 0.11 0.29 -0.55 8.40 8.18 1aw5A1 ALA 60 HA -0.12 0.12 0.48 -0.75 4.34 4.07 1aw5A1 ALA 60 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 1aw5A1 PRO 61 HA 0.50 0.12 0.41 -0.51 4.44 4.95 1aw5A1 PRO 61 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.24 1aw5A1 PRO 61 HB3 0.09 0.06 0.11 -0.04 2.02 2.24 1aw5A1 PRO 61 HG2 -0.06 0.20 -0.19 -0.04 2.03 1.93 1aw5A1 PRO 61 HG3 -0.07 0.13 -0.09 -0.04 2.03 1.96 1aw5A1 PRO 61 HD2 -0.06 0.22 0.42 -0.04 3.68 4.22 1aw5A1 PRO 61 HD3 -0.02 0.57 0.23 -0.04 3.65 4.38 1aw5A1 ASN 62 H 0.21 0.04 0.19 -0.55 8.53 8.43 1aw5A1 ASN 62 HA 0.05 0.17 0.60 -0.75 4.76 4.83 1aw5A1 ASN 62 HB2 0.24 -0.03 0.03 -0.04 2.88 3.08 1aw5A1 ASN 62 HB3 0.15 0.02 0.18 -0.04 2.79 3.09 1aw5A1 ASN 62 HD21 -0.07 -0.01 -0.06 -0.04 7.03 6.86 1aw5A1 ASN 62 HD22 -0.16 -0.02 -0.40 -0.04 7.74 7.13 1aw5A1 ILE 63 H 0.04 -0.02 0.14 -0.55 8.25 7.85 1aw5A1 ILE 63 HA 0.16 0.20 0.79 -0.75 4.18 4.57 1aw5A1 ILE 63 HB 0.08 0.12 0.11 -0.04 1.89 2.17 1aw5A1 ILE 63 HG12 -0.12 -0.12 0.09 -0.04 1.49 1.30 1aw5A1 ILE 63 HG13 -0.20 0.06 -0.25 -0.04 1.21 0.78 1aw5A1 ILE 63 HG23 0.04 -0.03 0.07 -0.04 0.93 0.97 1aw5A1 ILE 63 HD13 -0.45 0.00 -0.02 -0.04 0.88 0.38 1aw5A1 ASN 64 H -0.07 0.21 0.18 -0.55 8.53 8.30 1aw5A1 ASN 64 HA -0.21 0.22 1.02 -0.75 4.76 5.03 1aw5A1 ASN 64 HB2 -0.79 0.00 -0.17 -0.04 2.88 1.88 1aw5A1 ASN 64 HB3 -0.67 -0.07 -0.28 -0.04 2.79 1.72 1aw5A1 ASN 64 HD21 -0.07 0.04 -0.23 -0.04 7.03 6.73 1aw5A1 ASN 64 HD22 -0.40 -0.05 -0.55 -0.04 7.74 6.70 1aw5A1 ARG 65 H -0.25 0.52 0.12 -0.55 8.46 8.30 1aw5A1 ARG 65 HA -0.04 0.29 0.74 -0.75 4.34 4.57 1aw5A1 ARG 65 HB2 -0.13 0.06 0.08 -0.04 1.90 1.88 1aw5A1 ARG 65 HB3 -0.10 -0.19 0.30 -0.04 1.80 1.78 1aw5A1 ARG 65 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.49 1aw5A1 ARG 65 HG3 -0.03 0.03 -0.08 -0.04 1.67 1.55 1aw5A1 ARG 65 HD2 -0.04 -0.09 0.02 -0.04 3.22 3.06 1aw5A1 ARG 65 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.14 1aw5A1 ILE 66 H -0.15 0.41 0.12 -0.55 8.25 8.08 1aw5A1 ILE 66 HA -0.06 0.18 0.46 -0.75 4.18 4.02 1aw5A1 ILE 66 HB -0.15 -0.00 -0.14 -0.04 1.89 1.56 1aw5A1 ILE 66 HG12 -0.79 0.03 -0.17 -0.04 1.49 0.51 1aw5A1 ILE 66 HG13 -0.47 -0.08 -0.28 -0.04 1.21 0.34 1aw5A1 ILE 66 HG23 0.19 0.03 -0.05 -0.04 0.93 1.06 1aw5A1 ILE 66 HD13 -1.04 0.01 -0.09 -0.04 0.88 -0.29 1aw5A1 GLY 67 H 0.02 0.37 0.06 -0.55 8.43 8.34 1aw5A1 GLY 67 HA2 -0.04 0.23 0.90 -0.51 4.01 4.59 1aw5A1 GLY 67 HA3 -0.01 0.08 0.16 -0.51 4.01 3.72 1aw5A1 VAL 68 H -0.07 0.25 0.11 -0.55 8.24 7.98 1aw5A1 VAL 68 HA -0.34 0.04 0.33 -0.75 4.13 3.40 1aw5A1 VAL 68 HB -0.04 0.01 0.04 -0.04 2.12 2.09 1aw5A1 VAL 68 HG13 -0.07 0.02 0.04 -0.04 0.97 0.92 1aw5A1 VAL 68 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.87 1aw5A1 ASN 69 H -0.05 0.47 -0.32 -0.55 8.53 8.10 1aw5A1 ASN 69 HA -0.00 0.14 0.80 -0.75 4.76 4.95 1aw5A1 ASN 69 HB2 0.00 0.17 0.17 -0.04 2.88 3.18 1aw5A1 ASN 69 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 1aw5A1 ASN 69 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.96 1aw5A1 ASN 69 HD22 0.04 0.05 -0.05 -0.04 7.74 7.75 1aw5A1 ARG 70 H -0.04 0.61 0.03 -0.55 8.46 8.51 1aw5A1 ARG 70 HA 0.03 0.20 0.98 -0.75 4.34 4.79 1aw5A1 ARG 70 HB2 0.12 -0.03 0.13 -0.04 1.90 2.08 1aw5A1 ARG 70 HB3 0.07 -0.06 0.13 -0.04 1.80 1.90 1aw5A1 ARG 70 HG2 0.01 -0.07 -0.26 -0.04 1.67 1.31 1aw5A1 ARG 70 HG3 0.06 0.36 -0.03 -0.04 1.67 2.03 1aw5A1 ARG 70 HD2 -0.22 -0.07 0.06 -0.04 3.22 2.94 1aw5A1 ARG 70 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.11 1aw5A1 LEU 71 H -0.14 0.28 -0.07 -0.55 8.37 7.90 1aw5A1 LEU 71 HA 0.07 0.02 0.29 -0.75 4.35 3.98 1aw5A1 LEU 71 HB2 -0.46 0.03 0.01 -0.04 1.64 1.18 1aw5A1 LEU 71 HB3 -0.96 0.10 -0.12 -0.04 1.64 0.62 1aw5A1 LEU 71 HG -0.01 0.04 -0.08 -0.04 1.64 1.56 1aw5A1 LEU 71 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1aw5A1 LEU 71 HD23 -0.26 -0.00 -0.11 -0.04 0.89 0.47 1aw5A1 LYS 72 H 0.15 0.19 -0.36 -0.55 8.42 7.84 1aw5A1 LYS 72 HA 0.69 0.16 0.59 -0.75 4.32 5.01 1aw5A1 LYS 72 HB2 0.80 0.05 0.02 -0.04 1.87 2.69 1aw5A1 LYS 72 HB3 0.27 0.02 -0.01 -0.04 1.79 2.03 1aw5A1 LYS 72 HG2 0.25 -0.04 0.02 -0.04 1.46 1.66 1aw5A1 LYS 72 HG3 -0.06 0.06 0.03 -0.04 1.46 1.45 1aw5A1 LYS 72 HD2 -0.03 0.05 0.00 -0.04 1.69 1.67 1aw5A1 LYS 72 HD3 0.08 0.00 -0.02 -0.04 1.68 1.70 1aw5A1 LYS 72 HE2 0.10 -0.02 -0.11 -0.04 2.99 2.93 1aw5A1 LYS 72 HE3 0.11 -0.02 -0.08 -0.04 2.99 2.96 1aw5A1 ASP 73 H 0.18 0.26 -0.17 -0.55 8.40 8.12 1aw5A1 ASP 73 HA 0.15 0.13 0.61 -0.75 4.63 4.76 1aw5A1 ASP 73 HB2 0.09 0.10 0.14 -0.04 2.71 2.99 1aw5A1 ASP 73 HB3 0.07 0.01 -0.01 -0.04 2.70 2.72 1aw5A1 TYR 74 H 0.32 0.18 -0.28 -0.55 8.29 7.96 1aw5A1 TYR 74 HA 0.13 0.13 0.64 -0.75 4.56 4.70 1aw5A1 TYR 74 HB2 0.26 0.06 0.02 -0.04 3.06 3.37 1aw5A1 TYR 74 HB3 0.18 0.04 0.01 -0.04 2.98 3.17 1aw5A1 TYR 74 HD2 0.34 0.03 -0.11 -0.04 7.15 7.37 1aw5A1 TYR 74 HE2 0.30 0.03 -0.02 -0.04 6.85 7.11 1aw5A1 LEU 75 H 0.26 0.32 -0.13 -0.55 8.37 8.28 1aw5A1 LEU 75 HA -0.08 0.11 0.68 -0.75 4.35 4.31 1aw5A1 LEU 75 HB2 -0.22 0.10 0.04 -0.04 1.64 1.51 1aw5A1 LEU 75 HB3 -0.61 -0.01 0.04 -0.04 1.64 1.03 1aw5A1 LEU 75 HG 0.29 0.08 0.03 -0.04 1.64 2.00 1aw5A1 LEU 75 HD13 0.26 -0.01 -0.07 -0.04 0.93 1.08 1aw5A1 LEU 75 HD23 0.18 -0.00 -0.12 -0.04 0.89 0.91 1aw5A1 LYS 76 H 0.12 0.18 -0.36 -0.55 8.42 7.81 1aw5A1 LYS 76 HA 0.05 0.09 0.48 -0.75 4.32 4.18 1aw5A1 LYS 76 HB2 0.19 0.24 0.20 -0.04 1.87 2.46 1aw5A1 LYS 76 HB3 0.09 -0.00 0.02 -0.04 1.79 1.85 1aw5A1 LYS 76 HG2 0.24 -0.02 0.07 -0.04 1.46 1.70 1aw5A1 LYS 76 HG3 0.30 0.06 0.07 -0.04 1.46 1.85 1aw5A1 LYS 76 HD2 0.09 -0.01 -0.00 -0.04 1.69 1.73 1aw5A1 LYS 76 HD3 0.09 -0.03 -0.02 -0.04 1.68 1.69 1aw5A1 LYS 76 HE2 0.08 -0.00 0.01 -0.04 2.99 3.03 1aw5A1 LYS 76 HE3 0.11 0.03 0.01 -0.04 2.99 3.10 1aw5A1 PRO 77 HA -0.03 0.06 0.37 -0.51 4.44 4.33 1aw5A1 PRO 77 HB2 -0.09 0.04 -0.12 -0.04 2.28 2.07 1aw5A1 PRO 77 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1aw5A1 PRO 77 HG2 -0.09 0.11 -0.00 -0.04 2.03 2.00 1aw5A1 PRO 77 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 1aw5A1 PRO 77 HD2 0.03 -0.04 -0.23 -0.04 3.68 3.39 1aw5A1 PRO 77 HD3 0.03 0.11 0.08 -0.04 3.65 3.83 1aw5A1 LEU 78 H -0.13 0.14 -0.61 -0.55 8.37 7.22 1aw5A1 LEU 78 HA -0.16 0.06 0.39 -0.75 4.35 3.89 1aw5A1 LEU 78 HB2 -0.16 0.05 0.10 -0.04 1.64 1.59 1aw5A1 LEU 78 HB3 -0.17 -0.02 -0.05 -0.04 1.64 1.36 1aw5A1 LEU 78 HG -0.28 0.16 0.07 -0.04 1.64 1.54 1aw5A1 LEU 78 HD13 -0.23 -0.03 -0.02 -0.04 0.93 0.62 1aw5A1 LEU 78 HD23 -0.33 -0.02 -0.06 -0.04 0.89 0.44 1aw5A1 VAL 79 H -0.18 0.76 -0.01 -0.55 8.24 8.26 1aw5A1 VAL 79 HA -0.10 0.12 0.44 -0.75 4.13 3.84 1aw5A1 VAL 79 HB -0.18 0.03 0.17 -0.04 2.12 2.09 1aw5A1 VAL 79 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1aw5A1 VAL 79 HG23 -0.35 0.02 0.02 -0.04 0.95 0.60 1aw5A1 ALA 80 H -0.05 0.58 -0.16 -0.55 8.40 8.23 1aw5A1 ALA 80 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1aw5A1 ALA 80 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 1aw5A1 LYS 81 H -0.06 0.36 -0.35 -0.55 8.42 7.82 1aw5A1 LYS 81 HA -0.03 0.02 0.53 -0.75 4.32 4.08 1aw5A1 LYS 81 HB2 -0.09 0.07 0.17 -0.04 1.87 1.97 1aw5A1 LYS 81 HB3 -0.07 -0.01 0.13 -0.04 1.79 1.80 1aw5A1 LYS 81 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.32 1aw5A1 LYS 81 HG3 -0.07 0.27 0.09 -0.04 1.46 1.72 1aw5A1 LYS 81 HD2 -0.11 -0.03 -0.06 -0.04 1.69 1.45 1aw5A1 LYS 81 HD3 -0.07 0.04 -0.07 -0.04 1.68 1.55 1aw5A1 LYS 81 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1aw5A1 LYS 81 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1aw5A1 GLY 82 H -0.04 0.44 -0.58 -0.55 8.43 7.70 1aw5A1 GLY 82 HA2 -0.02 -0.01 0.24 -0.51 4.01 3.70 1aw5A1 GLY 82 HA3 -0.02 0.15 0.97 -0.51 4.01 4.60 1aw5A1 LEU 83 H -0.07 0.39 -0.02 -0.55 8.37 8.12 1aw5A1 LEU 83 HA -0.05 0.06 0.38 -0.75 4.35 3.98 1aw5A1 LEU 83 HB2 -0.11 0.04 -0.10 -0.04 1.64 1.42 1aw5A1 LEU 83 HB3 -0.08 -0.06 -0.23 -0.04 1.64 1.23 1aw5A1 LEU 83 HG -0.01 -0.01 -0.11 -0.04 1.64 1.47 1aw5A1 LEU 83 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1aw5A1 LEU 83 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 1aw5A1 ARG 84 H -0.03 0.18 0.23 -0.55 8.46 8.28 1aw5A1 ARG 84 HA -0.01 0.20 0.86 -0.75 4.34 4.64 1aw5A1 ARG 84 HB2 -0.05 0.06 0.07 -0.04 1.90 1.95 1aw5A1 ARG 84 HB3 -0.04 -0.03 0.10 -0.04 1.80 1.79 1aw5A1 ARG 84 HG2 -0.03 0.20 -0.35 -0.04 1.67 1.45 1aw5A1 ARG 84 HG3 -0.04 -0.09 -0.03 -0.04 1.67 1.47 1aw5A1 ARG 84 HD2 -0.01 0.05 0.09 -0.04 3.22 3.30 1aw5A1 ARG 84 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1aw5A1 SER 85 H 0.00 0.14 0.21 -0.55 8.46 8.27 1aw5A1 SER 85 HA 0.09 0.18 0.87 -0.75 4.49 4.87 1aw5A1 SER 85 HB2 -0.00 0.10 -0.17 -0.04 3.95 3.83 1aw5A1 SER 85 HB3 -0.02 0.10 0.03 -0.04 3.93 4.00 1aw5A1 VAL 86 H 0.06 0.60 0.34 -0.55 8.24 8.68 1aw5A1 VAL 86 HA 0.03 0.14 0.86 -0.75 4.13 4.41 1aw5A1 VAL 86 HB 0.01 0.06 0.02 -0.04 2.12 2.16 1aw5A1 VAL 86 HG13 0.10 -0.02 -0.22 -0.04 0.97 0.79 1aw5A1 VAL 86 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 1aw5A1 ILE 87 H -0.09 0.49 0.08 -0.55 8.25 8.18 1aw5A1 ILE 87 HA -0.12 0.33 1.07 -0.75 4.18 4.71 1aw5A1 ILE 87 HB -0.09 0.05 -0.20 -0.04 1.89 1.60 1aw5A1 ILE 87 HG12 -0.63 -0.03 -0.36 -0.04 1.49 0.43 1aw5A1 ILE 87 HG13 -0.20 -0.00 -0.31 -0.04 1.21 0.65 1aw5A1 ILE 87 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1aw5A1 ILE 87 HD13 0.05 -0.00 -0.20 -0.04 0.88 0.69 1aw5A1 LEU 88 H -0.22 0.73 0.32 -0.55 8.37 8.65 1aw5A1 LEU 88 HA -0.21 0.17 0.96 -0.75 4.35 4.52 1aw5A1 LEU 88 HB2 -0.23 0.00 0.12 -0.04 1.64 1.49 1aw5A1 LEU 88 HB3 -0.15 -0.07 -0.06 -0.04 1.64 1.32 1aw5A1 LEU 88 HG -0.11 0.13 -0.05 -0.04 1.64 1.57 1aw5A1 LEU 88 HD13 -0.10 0.00 -0.16 -0.04 0.93 0.63 1aw5A1 LEU 88 HD23 -0.06 -0.02 -0.22 -0.04 0.89 0.55 1aw5A1 PHE 89 H -0.11 0.67 0.38 -0.55 8.34 8.73 1aw5A1 PHE 89 HA -0.05 0.11 0.88 -0.75 4.62 4.81 1aw5A1 PHE 89 HB2 -0.67 0.08 0.15 -0.04 3.15 2.68 1aw5A1 PHE 89 HB3 -0.01 0.00 -0.01 -0.04 3.06 3.00 1aw5A1 PHE 89 HD2 -0.35 0.03 -0.07 -0.04 7.28 6.84 1aw5A1 PHE 89 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.21 1aw5A1 PHE 89 HZ 0.32 -0.00 -0.12 -0.04 7.32 7.47 1aw5A1 GLY 90 H 0.14 0.18 0.12 -0.55 8.43 8.32 1aw5A1 GLY 90 HA2 0.08 0.12 0.73 -0.51 4.01 4.43 1aw5A1 GLY 90 HA3 0.19 -0.06 0.34 -0.51 4.01 3.98 1aw5A1 VAL 91 H 0.07 0.74 0.26 -0.55 8.24 8.76 1aw5A1 VAL 91 HA -0.04 0.27 0.93 -0.75 4.13 4.54 1aw5A1 VAL 91 HB 0.03 -0.08 -0.01 -0.04 2.12 2.01 1aw5A1 VAL 91 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1aw5A1 VAL 91 HG23 0.12 0.03 -0.29 -0.04 0.95 0.77 1aw5A1 PRO 92 HA 0.05 -0.11 0.56 -0.51 4.44 4.43 1aw5A1 PRO 92 HB2 0.07 0.02 0.07 -0.04 2.28 2.40 1aw5A1 PRO 92 HB3 0.14 -0.01 0.08 -0.04 2.02 2.19 1aw5A1 PRO 92 HG2 0.03 0.21 0.11 -0.04 2.03 2.34 1aw5A1 PRO 92 HG3 0.53 0.01 -0.03 -0.04 2.03 2.50 1aw5A1 PRO 92 HD2 -0.20 0.29 0.11 -0.04 3.68 3.84 1aw5A1 PRO 92 HD3 0.08 -0.00 -0.45 -0.04 3.65 3.24 1aw5A1 LEU 93 H 0.01 -0.05 0.35 -0.55 8.37 8.14 1aw5A1 LEU 93 HA -0.01 0.29 0.87 -0.75 4.35 4.75 1aw5A1 LEU 93 HB2 -0.00 -0.15 0.18 -0.04 1.64 1.63 1aw5A1 LEU 93 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 1aw5A1 LEU 93 HG -0.01 0.08 0.04 -0.04 1.64 1.70 1aw5A1 LEU 93 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1aw5A1 LEU 93 HD23 -0.03 0.04 -0.11 -0.04 0.89 0.75 1aw5A1 ILE 94 H 0.01 -0.04 0.11 -0.55 8.25 7.79 1aw5A1 ILE 94 HA 0.00 0.10 0.38 -0.75 4.18 3.91 1aw5A1 ILE 94 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 1aw5A1 ILE 94 HG12 0.01 0.06 0.04 -0.04 1.49 1.56 1aw5A1 ILE 94 HG13 0.01 -0.11 0.09 -0.04 1.21 1.15 1aw5A1 ILE 94 HG23 0.01 -0.07 -0.18 -0.04 0.93 0.65 1aw5A1 ILE 94 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1aw5A1 PRO 95 HA -0.00 0.12 0.37 -0.51 4.44 4.41 1aw5A1 PRO 95 HB2 -0.00 0.02 0.04 -0.04 2.28 2.29 1aw5A1 PRO 95 HB3 -0.00 0.04 0.17 -0.04 2.02 2.19 1aw5A1 PRO 95 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1aw5A1 PRO 95 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 1aw5A1 PRO 95 HD2 0.00 0.01 0.22 -0.04 3.68 3.88 1aw5A1 PRO 95 HD3 -0.00 0.22 0.18 -0.04 3.65 4.01 1aw5A1 GLY 96 H 0.00 0.13 -0.51 -0.55 8.43 7.51 1aw5A1 GLY 96 HA2 -0.00 0.22 0.78 -0.51 4.01 4.49 1aw5A1 GLY 96 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 1aw5A1 THR 97 H 0.01 0.23 0.07 -0.55 8.28 8.04 1aw5A1 THR 97 HA 0.01 0.19 0.94 -0.75 4.39 4.78 1aw5A1 THR 97 HB 0.04 -0.05 0.01 -0.04 4.32 4.28 1aw5A1 THR 97 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.08 1aw5A1 LYS 98 H 0.01 0.09 0.04 -0.55 8.42 8.00 1aw5A1 LYS 98 HA 0.03 0.15 0.47 -0.75 4.32 4.22 1aw5A1 LYS 98 HB2 -0.03 -0.01 -0.09 -0.04 1.87 1.70 1aw5A1 LYS 98 HB3 -0.04 -0.02 -0.51 -0.04 1.79 1.18 1aw5A1 LYS 98 HG2 0.02 0.05 -0.07 -0.04 1.46 1.41 1aw5A1 LYS 98 HG3 0.00 -0.08 0.00 -0.04 1.46 1.34 1aw5A1 LYS 98 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 1aw5A1 LYS 98 HD3 -0.04 0.03 -0.23 -0.04 1.68 1.40 1aw5A1 LYS 98 HE2 -0.08 0.18 -0.12 -0.04 2.99 2.93 1aw5A1 LYS 98 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 1aw5A1 ASP 99 H -0.03 0.43 0.44 -0.55 8.40 8.69 1aw5A1 ASP 99 HA -0.06 0.22 0.68 -0.75 4.63 4.72 1aw5A1 ASP 99 HB2 -0.02 0.03 0.24 -0.04 2.71 2.92 1aw5A1 ASP 99 HB3 -0.02 0.27 -0.20 -0.04 2.70 2.71 1aw5A1 PRO 100 HA -0.17 0.04 0.62 -0.51 4.44 4.42 1aw5A1 PRO 100 HB2 0.05 0.08 0.03 -0.04 2.28 2.39 1aw5A1 PRO 100 HB3 0.07 0.05 0.15 -0.04 2.02 2.25 1aw5A1 PRO 100 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 1aw5A1 PRO 100 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 1aw5A1 PRO 100 HD2 -0.02 0.10 0.23 -0.04 3.68 3.96 1aw5A1 PRO 100 HD3 -0.03 0.23 0.28 -0.04 3.65 4.09 1aw5A1 VAL 101 H -0.02 0.08 -0.15 -0.55 8.24 7.60 1aw5A1 VAL 101 HA 0.02 0.26 0.91 -0.75 4.13 4.56 1aw5A1 VAL 101 HB -0.01 0.07 0.14 -0.04 2.12 2.28 1aw5A1 VAL 101 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1aw5A1 VAL 101 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 1aw5A1 GLY 102 H -0.03 0.26 -0.31 -0.55 8.43 7.79 1aw5A1 GLY 102 HA2 0.05 0.21 0.13 -0.51 4.01 3.88 1aw5A1 GLY 102 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 1aw5A1 THR 103 H -0.02 -0.04 -0.38 -0.55 8.28 7.29 1aw5A1 THR 103 HA -0.05 0.12 0.26 -0.75 4.39 3.97 1aw5A1 THR 103 HB -0.02 0.04 0.05 -0.04 4.32 4.35 1aw5A1 THR 103 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 1aw5A1 ALA 104 H -0.02 0.14 -0.22 -0.55 8.40 7.76 1aw5A1 ALA 104 HA -0.06 0.05 0.42 -0.75 4.34 4.00 1aw5A1 ALA 104 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 1aw5A1 ALA 105 H -0.23 0.67 -0.52 -0.55 8.40 7.78 1aw5A1 ALA 105 HA -1.34 -0.02 0.38 -0.75 4.34 2.60 1aw5A1 ALA 105 HB3 -0.22 -0.01 0.11 -0.04 1.41 1.24 1aw5A1 ASP 106 H -0.16 0.24 -0.12 -0.55 8.40 7.82 1aw5A1 ASP 106 HA 0.05 0.19 0.75 -0.75 4.63 4.87 1aw5A1 ASP 106 HB2 -0.08 0.02 0.12 -0.04 2.71 2.74 1aw5A1 ASP 106 HB3 -0.21 0.03 0.06 -0.04 2.70 2.54 1aw5A1 ASP 107 H -0.10 0.36 -0.58 -0.55 8.40 7.54 1aw5A1 ASP 107 HA -0.03 0.11 0.38 -0.75 4.63 4.33 1aw5A1 ASP 107 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.75 1aw5A1 ASP 107 HB3 -0.03 0.02 0.17 -0.04 2.70 2.82 1aw5A1 PRO 108 HA 0.01 0.10 0.32 -0.51 4.44 4.36 1aw5A1 PRO 108 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.20 1aw5A1 PRO 108 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 1aw5A1 PRO 108 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.04 1aw5A1 PRO 108 HG3 -0.01 0.12 0.13 -0.04 2.03 2.23 1aw5A1 PRO 108 HD2 -0.01 0.01 0.11 -0.04 3.68 3.75 1aw5A1 PRO 108 HD3 -0.02 0.15 0.24 -0.04 3.65 3.97 1aw5A1 ALA 109 H -0.00 -0.05 -0.83 -0.55 8.40 6.97 1aw5A1 ALA 109 HA 0.01 0.28 0.92 -0.75 4.34 4.80 1aw5A1 ALA 109 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.35 1aw5A1 GLY 110 H 0.01 0.82 -0.06 -0.55 8.43 8.66 1aw5A1 GLY 110 HA2 0.03 0.07 0.53 -0.51 4.01 4.12 1aw5A1 GLY 110 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1aw5A1 PRO 111 HA 0.01 0.15 0.25 -0.51 4.44 4.34 1aw5A1 PRO 111 HB2 0.05 -0.01 -0.01 -0.04 2.28 2.27 1aw5A1 PRO 111 HB3 0.03 0.12 -0.43 -0.04 2.02 1.70 1aw5A1 PRO 111 HG2 0.13 -0.00 -0.07 -0.04 2.03 2.05 1aw5A1 PRO 111 HG3 0.06 -0.01 -0.24 -0.04 2.03 1.80 1aw5A1 PRO 111 HD2 0.11 0.17 0.16 -0.04 3.68 4.08 1aw5A1 PRO 111 HD3 0.06 0.15 0.16 -0.04 3.65 3.97 1aw5A1 VAL 112 H 0.02 0.16 -0.12 -0.55 8.24 7.76 1aw5A1 VAL 112 HA -0.09 0.07 0.32 -0.75 4.13 3.68 1aw5A1 VAL 112 HB -0.13 0.08 0.07 -0.04 2.12 2.09 1aw5A1 VAL 112 HG13 -0.59 0.03 -0.20 -0.04 0.97 0.17 1aw5A1 VAL 112 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1aw5A1 ILE 113 H -0.04 0.17 -0.19 -0.55 8.25 7.64 1aw5A1 ILE 113 HA -0.08 0.11 0.37 -0.75 4.18 3.82 1aw5A1 ILE 113 HB 0.01 0.07 -0.14 -0.04 1.89 1.79 1aw5A1 ILE 113 HG12 0.08 0.01 -0.10 -0.04 1.49 1.44 1aw5A1 ILE 113 HG13 0.09 -0.07 -0.16 -0.04 1.21 1.03 1aw5A1 ILE 113 HG23 0.01 0.02 -0.00 -0.04 0.93 0.92 1aw5A1 ILE 113 HD13 0.09 0.02 -0.24 -0.04 0.88 0.70 1aw5A1 GLN 114 H -0.01 0.20 -0.71 -0.55 8.47 7.40 1aw5A1 GLN 114 HA 0.03 0.15 0.65 -0.75 4.36 4.43 1aw5A1 GLN 114 HB2 0.01 0.06 -0.04 -0.04 2.15 2.14 1aw5A1 GLN 114 HB3 0.03 -0.11 -0.01 -0.04 2.02 1.89 1aw5A1 GLN 114 HG2 0.01 0.05 -0.24 -0.04 2.40 2.18 1aw5A1 GLN 114 HG3 0.01 0.01 -0.24 -0.04 2.39 2.13 1aw5A1 GLN 114 HE21 0.01 -0.09 0.04 -0.04 6.97 6.88 1aw5A1 GLN 114 HE22 0.01 0.55 0.16 -0.04 7.69 8.37 1aw5A1 GLY 115 H -0.02 0.26 -0.25 -0.55 8.43 7.88 1aw5A1 GLY 115 HA2 0.02 -0.00 0.52 -0.51 4.01 4.03 1aw5A1 GLY 115 HA3 -0.02 0.04 0.30 -0.51 4.01 3.83 1aw5A1 ILE 116 H -0.03 0.35 -0.20 -0.55 8.25 7.82 1aw5A1 ILE 116 HA -0.01 0.04 0.34 -0.75 4.18 3.79 1aw5A1 ILE 116 HB -0.05 0.11 0.02 -0.04 1.89 1.93 1aw5A1 ILE 116 HG12 -0.13 -0.05 -0.14 -0.04 1.49 1.13 1aw5A1 ILE 116 HG13 -0.15 0.19 -0.04 -0.04 1.21 1.17 1aw5A1 ILE 116 HG23 -0.08 0.02 -0.42 -0.04 0.93 0.42 1aw5A1 ILE 116 HD13 -0.16 -0.01 -0.15 -0.04 0.88 0.52 1aw5A1 ARG 117 H 0.02 0.23 -0.30 -0.55 8.46 7.85 1aw5A1 ARG 117 HA -0.01 0.16 0.41 -0.75 4.34 4.15 1aw5A1 ARG 117 HB2 0.04 -0.03 0.09 -0.04 1.90 1.96 1aw5A1 ARG 117 HB3 0.01 -0.04 0.06 -0.04 1.80 1.78 1aw5A1 ARG 117 HG2 -0.01 0.09 0.07 -0.04 1.67 1.78 1aw5A1 ARG 117 HG3 0.00 0.62 0.30 -0.04 1.67 2.55 1aw5A1 ARG 117 HD2 0.00 0.02 0.06 -0.04 3.22 3.27 1aw5A1 ARG 117 HD3 0.00 -0.10 0.05 -0.04 3.22 3.13 1aw5A1 PHE 118 H 0.19 0.24 -0.49 -0.55 8.34 7.73 1aw5A1 PHE 118 HA -0.03 0.06 0.44 -0.75 4.62 4.34 1aw5A1 PHE 118 HB2 0.00 0.06 0.12 -0.04 3.15 3.29 1aw5A1 PHE 118 HB3 0.02 0.03 0.12 -0.04 3.06 3.20 1aw5A1 PHE 118 HD2 0.04 0.04 -0.19 -0.04 7.28 7.13 1aw5A1 PHE 118 HE2 0.10 0.02 -0.14 -0.04 7.38 7.32 1aw5A1 PHE 118 HZ 0.01 -0.12 -0.08 -0.04 7.32 7.09 1aw5A1 ILE 119 H 0.27 0.47 -0.19 -0.55 8.25 8.26 1aw5A1 ILE 119 HA 0.30 -0.05 0.37 -0.75 4.18 4.05 1aw5A1 ILE 119 HB 0.14 0.11 0.13 -0.04 1.89 2.23 1aw5A1 ILE 119 HG12 0.42 -0.07 -0.04 -0.04 1.49 1.76 1aw5A1 ILE 119 HG13 0.40 -0.03 0.05 -0.04 1.21 1.59 1aw5A1 ILE 119 HG23 0.21 0.01 -0.18 -0.04 0.93 0.93 1aw5A1 ILE 119 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.83 1aw5A1 ARG 120 H 0.03 0.59 -0.17 -0.55 8.46 8.35 1aw5A1 ARG 120 HA 0.04 0.05 0.22 -0.75 4.34 3.89 1aw5A1 ARG 120 HB2 -0.03 0.06 0.02 -0.04 1.90 1.90 1aw5A1 ARG 120 HB3 -0.02 -0.05 0.12 -0.04 1.80 1.80 1aw5A1 ARG 120 HG2 -0.04 -0.05 0.07 -0.04 1.67 1.61 1aw5A1 ARG 120 HG3 -0.09 0.04 0.04 -0.04 1.67 1.62 1aw5A1 ARG 120 HD2 0.04 -0.01 0.04 -0.04 3.22 3.24 1aw5A1 ARG 120 HD3 -0.28 0.18 0.12 -0.04 3.22 3.19 1aw5A1 GLU 121 H -0.16 0.26 -0.87 -0.55 8.60 7.28 1aw5A1 GLU 121 HA -0.10 0.18 0.97 -0.75 4.29 4.58 1aw5A1 GLU 121 HB2 -0.12 0.03 0.00 -0.04 2.09 1.96 1aw5A1 GLU 121 HB3 -0.26 0.09 0.12 -0.04 1.99 1.90 1aw5A1 GLU 121 HG2 -0.21 -0.01 -0.22 -0.04 2.34 1.86 1aw5A1 GLU 121 HG3 -0.11 -0.04 0.05 -0.04 2.34 2.20 1aw5A1 LYS 122 H -0.43 0.39 0.16 -0.55 8.42 7.98 1aw5A1 LYS 122 HA -0.41 0.13 0.85 -0.75 4.32 4.13 1aw5A1 LYS 122 HB2 -1.17 0.14 0.09 -0.04 1.87 0.89 1aw5A1 LYS 122 HB3 -1.38 -0.06 -0.01 -0.04 1.79 0.30 1aw5A1 LYS 122 HG2 -0.56 -0.09 0.02 -0.04 1.46 0.79 1aw5A1 LYS 122 HG3 -0.45 0.03 0.03 -0.04 1.46 1.04 1aw5A1 LYS 122 HD2 -0.60 0.02 -0.11 -0.04 1.69 0.96 1aw5A1 LYS 122 HD3 -1.55 -0.02 -0.00 -0.04 1.68 0.08 1aw5A1 LYS 122 HE2 -0.23 -0.03 -0.01 -0.04 2.99 2.67 1aw5A1 LYS 122 HE3 -0.22 -0.05 -0.01 -0.04 2.99 2.67 1aw5A1 PHE 123 H -0.12 0.64 0.02 -0.55 8.34 8.33 1aw5A1 PHE 123 HA 0.01 0.13 0.66 -0.75 4.62 4.66 1aw5A1 PHE 123 HB2 0.06 0.03 0.16 -0.04 3.15 3.36 1aw5A1 PHE 123 HB3 0.05 -0.07 0.15 -0.04 3.06 3.15 1aw5A1 PHE 123 HD2 0.11 0.01 0.01 -0.04 7.28 7.36 1aw5A1 PHE 123 HE2 0.23 -0.01 -0.08 -0.04 7.38 7.47 1aw5A1 PHE 123 HZ 0.17 0.04 0.03 -0.04 7.32 7.52 1aw5A1 PRO 124 HA 0.08 0.14 0.34 -0.51 4.44 4.49 1aw5A1 PRO 124 HB2 0.04 -0.01 0.03 -0.04 2.28 2.29 1aw5A1 PRO 124 HB3 0.02 0.13 0.10 -0.04 2.02 2.23 1aw5A1 PRO 124 HG2 0.02 -0.02 -0.07 -0.04 2.03 1.91 1aw5A1 PRO 124 HG3 -0.02 0.10 -0.07 -0.04 2.03 2.01 1aw5A1 PRO 124 HD2 0.05 0.09 -0.13 -0.04 3.68 3.64 1aw5A1 PRO 124 HD3 -0.05 0.10 -0.49 -0.04 3.65 3.18 1aw5A1 GLU 125 H 0.13 -0.05 -1.07 -0.55 8.60 7.06 1aw5A1 GLU 125 HA 0.04 0.13 0.65 -0.75 4.29 4.36 1aw5A1 GLU 125 HB2 0.06 0.03 -0.10 -0.04 2.09 2.04 1aw5A1 GLU 125 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 1aw5A1 GLU 125 HG2 0.05 -0.01 -0.07 -0.04 2.34 2.27 1aw5A1 GLU 125 HG3 0.07 -0.06 -0.21 -0.04 2.34 2.09 1aw5A1 LEU 126 H 0.12 0.29 0.01 -0.55 8.37 8.24 1aw5A1 LEU 126 HA 0.06 0.13 0.44 -0.75 4.35 4.22 1aw5A1 LEU 126 HB2 0.15 0.19 0.11 -0.04 1.64 2.04 1aw5A1 LEU 126 HB3 0.10 -0.05 -0.27 -0.04 1.64 1.39 1aw5A1 LEU 126 HG -0.03 -0.01 -0.08 -0.04 1.64 1.48 1aw5A1 LEU 126 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 1aw5A1 LEU 126 HD23 0.01 0.00 -0.41 -0.04 0.89 0.45 1aw5A1 TYR 127 H 0.12 0.60 0.30 -0.55 8.29 8.76 1aw5A1 TYR 127 HA -0.23 0.10 0.66 -0.75 4.56 4.33 1aw5A1 TYR 127 HB2 -0.14 0.12 0.18 -0.04 3.06 3.17 1aw5A1 TYR 127 HB3 -0.08 -0.09 0.30 -0.04 2.98 3.07 1aw5A1 TYR 127 HD2 -0.23 -0.02 -0.11 -0.04 7.15 6.75 1aw5A1 TYR 127 HE2 -0.14 -0.02 -0.12 -0.04 6.85 6.54 1aw5A1 ILE 128 H 0.48 0.21 0.21 -0.55 8.25 8.60 1aw5A1 ILE 128 HA -0.01 0.16 1.03 -0.75 4.18 4.61 1aw5A1 ILE 128 HB -0.14 -0.04 0.23 -0.04 1.89 1.90 1aw5A1 ILE 128 HG12 0.04 -0.05 -0.14 -0.04 1.49 1.30 1aw5A1 ILE 128 HG13 0.10 0.10 -0.28 -0.04 1.21 1.09 1aw5A1 ILE 128 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.58 1aw5A1 ILE 128 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1aw5A1 ILE 129 H -0.04 0.60 0.40 -0.55 8.25 8.66 1aw5A1 ILE 129 HA -0.03 0.26 0.98 -0.75 4.18 4.64 1aw5A1 ILE 129 HB -0.02 0.04 0.09 -0.04 1.89 1.95 1aw5A1 ILE 129 HG12 0.22 0.03 -0.22 -0.04 1.49 1.47 1aw5A1 ILE 129 HG13 0.21 0.02 -0.33 -0.04 1.21 1.07 1aw5A1 ILE 129 HG23 0.02 -0.04 -0.30 -0.04 0.93 0.58 1aw5A1 ILE 129 HD13 0.02 -0.02 -0.24 -0.04 0.88 0.60 1aw5A1 CYS 130 H -0.00 0.55 0.30 -0.55 8.50 8.80 1aw5A1 CYS 130 HA -0.20 0.07 1.23 -0.75 4.58 4.92 1aw5A1 CYS 130 HB2 -0.00 0.05 0.08 -0.04 2.97 3.06 1aw5A1 CYS 130 HB3 -0.20 0.06 -0.08 -0.04 2.97 2.70 1aw5A1 ASP 131 H -0.35 0.46 0.22 -0.55 8.40 8.18 1aw5A1 ASP 131 HA 0.02 0.19 0.54 -0.75 4.63 4.62 1aw5A1 ASP 131 HB2 -0.72 -0.02 0.02 -0.04 2.71 1.95 1aw5A1 ASP 131 HB3 -0.40 0.03 0.17 -0.04 2.70 2.47 1aw5A1 VAL 132 H 0.03 0.68 0.26 -0.55 8.24 8.65 1aw5A1 VAL 132 HA 0.15 0.25 1.06 -0.75 4.13 4.84 1aw5A1 VAL 132 HB 0.03 -0.06 -0.14 -0.04 2.12 1.91 1aw5A1 VAL 132 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 1aw5A1 VAL 132 HG23 0.08 0.04 -0.21 -0.04 0.95 0.82 1aw5A1 CYS 133 H 0.11 0.46 0.16 -0.55 8.50 8.68 1aw5A1 CYS 133 HA -0.01 0.10 0.38 -0.75 4.58 4.30 1aw5A1 CYS 133 HB2 -0.04 0.09 -0.38 -0.04 2.97 2.61 1aw5A1 CYS 133 HB3 0.04 -0.03 -0.13 -0.04 2.97 2.81 1aw5A1 LEU 134 H 0.05 0.10 0.12 -0.55 8.37 8.09 1aw5A1 LEU 134 HA 0.24 0.24 0.78 -0.75 4.35 4.85 1aw5A1 LEU 134 HB2 0.07 -0.03 -0.04 -0.04 1.64 1.60 1aw5A1 LEU 134 HB3 0.08 -0.02 0.01 -0.04 1.64 1.67 1aw5A1 LEU 134 HG 0.01 -0.05 -0.32 -0.04 1.64 1.24 1aw5A1 LEU 134 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.73 1aw5A1 LEU 134 HD23 -0.00 0.07 -0.15 -0.04 0.89 0.77 1aw5A1 CYS 135 H 0.04 0.01 0.06 -0.55 8.50 8.06 1aw5A1 CYS 135 HA 0.06 0.32 0.14 -0.75 4.58 4.34 1aw5A1 CYS 135 HB2 -0.00 0.20 -0.09 -0.04 2.97 3.03 1aw5A1 CYS 135 HB3 0.02 -0.04 -0.18 -0.04 2.97 2.72 1aw5A1 GLU 136 H -0.09 0.05 -0.24 -0.55 8.60 7.77 1aw5A1 GLU 136 HA -0.16 0.19 0.49 -0.75 4.29 4.05 1aw5A1 GLU 136 HB2 -0.51 -0.03 0.01 -0.04 2.09 1.51 1aw5A1 GLU 136 HB3 -0.42 0.09 0.17 -0.04 1.99 1.80 1aw5A1 GLU 136 HG2 -0.09 0.03 -0.01 -0.04 2.34 2.24 1aw5A1 GLU 136 HG3 -0.07 -0.09 -0.07 -0.04 2.34 2.07 1aw5A1 TYR 137 H 0.01 0.33 -0.56 -0.55 8.29 7.51 1aw5A1 TYR 137 HA -0.01 0.22 0.86 -0.75 4.56 4.88 1aw5A1 TYR 137 HB2 -0.01 0.03 0.00 -0.04 3.06 3.05 1aw5A1 TYR 137 HB3 -0.01 -0.19 -0.02 -0.04 2.98 2.72 1aw5A1 TYR 137 HD2 0.02 -0.04 -0.11 -0.04 7.15 6.99 1aw5A1 TYR 137 HE2 0.06 -0.03 -0.06 -0.04 6.85 6.78 1aw5A1 THR 138 H -0.01 0.35 0.08 -0.55 8.28 8.15 1aw5A1 THR 138 HA -0.13 0.28 1.09 -0.75 4.39 4.87 1aw5A1 THR 138 HB -0.82 -0.15 0.14 -0.04 4.32 3.45 1aw5A1 THR 138 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1aw5A1 SER 139 H -0.26 0.25 -0.04 -0.55 8.46 7.86 1aw5A1 SER 139 HA -0.10 0.14 0.25 -0.75 4.49 4.04 1aw5A1 SER 139 HB2 -0.07 0.07 -0.05 -0.04 3.95 3.86 1aw5A1 SER 139 HB3 -0.08 0.11 -0.16 -0.04 3.93 3.77 1aw5A1 HIS 140 H -0.70 -0.02 -0.22 -0.55 8.41 6.92 1aw5A1 HIS 140 HA -0.13 0.17 0.54 -0.75 4.63 4.46 1aw5A1 HIS 140 HB2 -0.42 0.05 0.03 -0.04 3.26 2.88 1aw5A1 HIS 140 HB3 -0.14 0.01 0.06 -0.04 3.20 3.09 1aw5A1 HIS 140 HD2 -0.04 0.01 0.05 -0.04 6.97 6.95 1aw5A1 HIS 140 HE1 0.02 0.31 0.16 -0.04 7.75 8.19 1aw5A1 GLY 141 H -0.09 0.06 -0.26 -0.55 8.43 7.59 1aw5A1 GLY 141 HA2 -0.00 0.31 0.40 -0.51 4.01 4.20 1aw5A1 GLY 141 HA3 0.00 0.12 0.55 -0.51 4.01 4.18 1aw5A1 HIS 142 H 0.38 -0.08 -0.18 -0.55 8.41 7.99 1aw5A1 HIS 142 HA 0.03 0.23 0.69 -0.75 4.63 4.83 1aw5A1 HIS 142 HB2 -0.02 -0.05 -0.01 -0.04 3.26 3.15 1aw5A1 HIS 142 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.10 1aw5A1 HIS 142 HD2 0.02 0.09 -0.26 -0.04 6.97 6.77 1aw5A1 HIS 142 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 1aw5A1 CYS 143 H 0.06 0.25 0.09 -0.55 8.50 8.35 1aw5A1 CYS 143 HA 0.04 -0.11 0.67 -0.75 4.58 4.43 1aw5A1 CYS 143 HB2 -0.02 0.08 0.24 -0.04 2.97 3.23 1aw5A1 CYS 143 HB3 -0.04 -0.01 0.25 -0.04 2.97 3.13 1aw5A1 GLY 144 H 0.11 0.44 -0.22 -0.55 8.43 8.22 1aw5A1 GLY 144 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 1aw5A1 GLY 144 HA3 -0.02 0.20 0.72 -0.51 4.01 4.40 1aw5A1 VAL 145 H -0.02 0.10 0.09 -0.55 8.24 7.86 1aw5A1 VAL 145 HA 0.12 0.21 0.78 -0.75 4.13 4.49 1aw5A1 VAL 145 HB -0.04 -0.11 -0.00 -0.04 2.12 1.93 1aw5A1 VAL 145 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1aw5A1 VAL 145 HG23 0.02 0.05 0.01 -0.04 0.95 0.98 1aw5A1 LEU 146 H -0.05 0.17 0.19 -0.55 8.37 8.14 1aw5A1 LEU 146 HA -0.10 0.01 0.61 -0.75 4.35 4.12 1aw5A1 LEU 146 HB2 -0.21 -0.07 0.07 -0.04 1.64 1.38 1aw5A1 LEU 146 HB3 -0.06 0.14 0.06 -0.04 1.64 1.73 1aw5A1 LEU 146 HG -0.06 0.05 -0.15 -0.04 1.64 1.44 1aw5A1 LEU 146 HD13 -0.73 -0.08 -0.08 -0.04 0.93 -0.01 1aw5A1 LEU 146 HD23 -0.31 0.01 0.01 -0.04 0.89 0.55 1aw5A1 TYR 147 H 0.07 0.59 0.13 -0.55 8.29 8.53 1aw5A1 TYR 147 HA 0.00 0.10 0.55 -0.75 4.56 4.46 1aw5A1 TYR 147 HB2 0.00 0.12 -0.05 -0.04 3.06 3.10 1aw5A1 TYR 147 HB3 0.00 0.06 -0.13 -0.04 2.98 2.87 1aw5A1 TYR 147 HD2 0.01 0.01 -0.06 -0.04 7.15 7.06 1aw5A1 TYR 147 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1aw5A1 ASP 148 H 0.13 0.12 0.07 -0.55 8.40 8.17 1aw5A1 ASP 148 HA 0.06 0.00 0.40 -0.75 4.63 4.33 1aw5A1 ASP 148 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 1aw5A1 ASP 148 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 1aw5A1 ASP 149 H 0.04 0.11 0.25 -0.55 8.40 8.26 1aw5A1 ASP 149 HA 0.02 0.01 0.37 -0.75 4.63 4.29 1aw5A1 ASP 149 HB2 0.02 -0.05 -0.28 -0.04 2.71 2.36 1aw5A1 ASP 149 HB3 0.02 0.02 0.28 -0.04 2.70 2.98 1aw5A1 GLY 150 H 0.06 0.27 -0.13 -0.55 8.43 8.08 1aw5A1 GLY 150 HA2 0.04 0.15 0.57 -0.51 4.01 4.26 1aw5A1 GLY 150 HA3 0.07 -0.06 0.24 -0.51 4.01 3.75 1aw5A1 THR 151 H 0.10 0.09 0.07 -0.55 8.28 7.99 1aw5A1 THR 151 HA 0.03 0.20 0.49 -0.75 4.39 4.36 1aw5A1 THR 151 HB 0.12 0.01 0.03 -0.04 4.32 4.44 1aw5A1 THR 151 HG23 0.02 -0.13 0.15 -0.04 1.22 1.22 1aw5A1 ILE 152 H 0.04 0.17 0.12 -0.55 8.25 8.03 1aw5A1 ILE 152 HA -0.06 0.10 0.48 -0.75 4.18 3.94 1aw5A1 ILE 152 HB 0.14 0.00 0.10 -0.04 1.89 2.09 1aw5A1 ILE 152 HG12 -0.01 -0.03 -0.36 -0.04 1.49 1.05 1aw5A1 ILE 152 HG13 -0.01 0.01 -0.21 -0.04 1.21 0.96 1aw5A1 ILE 152 HG23 -0.06 -0.02 -0.39 -0.04 0.93 0.43 1aw5A1 ILE 152 HD13 0.03 0.03 -0.03 -0.04 0.88 0.87 1aw5A1 ASN 153 H -0.24 0.73 0.25 -0.55 8.53 8.73 1aw5A1 ASN 153 HA -0.72 0.06 0.53 -0.75 4.76 3.89 1aw5A1 ASN 153 HB2 -0.84 0.04 -0.11 -0.04 2.88 1.93 1aw5A1 ASN 153 HB3 -0.29 0.21 0.19 -0.04 2.79 2.85 1aw5A1 ASN 153 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 1aw5A1 ASN 153 HD22 -0.14 0.14 -0.05 -0.04 7.74 7.66 1aw5A1 ARG 154 H -0.10 0.34 0.14 -0.55 8.46 8.29 1aw5A1 ARG 154 HA -0.11 0.07 0.29 -0.75 4.34 3.84 1aw5A1 ARG 154 HB2 0.02 0.07 0.16 -0.04 1.90 2.12 1aw5A1 ARG 154 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1aw5A1 ARG 154 HG2 -0.10 -0.02 -0.02 -0.04 1.67 1.49 1aw5A1 ARG 154 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 1aw5A1 ARG 154 HD2 -0.02 0.26 -0.00 -0.04 3.22 3.42 1aw5A1 ARG 154 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 1aw5A1 GLU 155 H -0.05 0.12 -0.09 -0.55 8.60 8.03 1aw5A1 GLU 155 HA -0.04 0.10 0.41 -0.75 4.29 4.01 1aw5A1 GLU 155 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 1aw5A1 GLU 155 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1aw5A1 GLU 155 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.16 1aw5A1 GLU 155 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1aw5A1 ARG 156 H -0.09 0.15 -0.15 -0.55 8.46 7.81 1aw5A1 ARG 156 HA -0.04 0.10 0.53 -0.75 4.34 4.19 1aw5A1 ARG 156 HB2 -0.06 -0.04 0.08 -0.04 1.90 1.84 1aw5A1 ARG 156 HB3 -0.07 0.08 0.02 -0.04 1.80 1.79 1aw5A1 ARG 156 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.62 1aw5A1 ARG 156 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.63 1aw5A1 ARG 156 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1aw5A1 ARG 156 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1aw5A1 SER 157 H -0.09 0.63 -0.05 -0.55 8.46 8.40 1aw5A1 SER 157 HA -0.05 -0.03 0.51 -0.75 4.49 4.16 1aw5A1 SER 157 HB2 -0.11 0.15 0.09 -0.04 3.95 4.04 1aw5A1 SER 157 HB3 -0.09 0.03 0.04 -0.04 3.93 3.87 1aw5A1 VAL 158 H -0.08 0.61 -0.06 -0.55 8.24 8.16 1aw5A1 VAL 158 HA -0.08 0.03 0.40 -0.75 4.13 3.72 1aw5A1 VAL 158 HB -0.06 0.08 0.10 -0.04 2.12 2.19 1aw5A1 VAL 158 HG13 -0.05 0.00 -0.18 -0.04 0.97 0.70 1aw5A1 VAL 158 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.76 1aw5A1 SER 159 H -0.05 0.44 -0.13 -0.55 8.46 8.17 1aw5A1 SER 159 HA -0.04 0.04 0.36 -0.75 4.49 4.09 1aw5A1 SER 159 HB2 -0.03 0.08 0.17 -0.04 3.95 4.13 1aw5A1 SER 159 HB3 -0.04 0.04 0.16 -0.04 3.93 4.05 1aw5A1 ARG 160 H -0.05 0.36 -0.45 -0.55 8.46 7.77 1aw5A1 ARG 160 HA -0.05 0.05 0.48 -0.75 4.34 4.06 1aw5A1 ARG 160 HB2 -0.04 0.08 0.14 -0.04 1.90 2.05 1aw5A1 ARG 160 HB3 -0.04 0.11 0.17 -0.04 1.80 1.99 1aw5A1 ARG 160 HG2 -0.03 -0.04 -0.06 -0.04 1.67 1.51 1aw5A1 ARG 160 HG3 -0.05 -0.05 -0.21 -0.04 1.67 1.31 1aw5A1 ARG 160 HD2 -0.06 -0.05 0.07 -0.04 3.22 3.14 1aw5A1 ARG 160 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 1aw5A1 LEU 161 H -0.06 0.60 -0.02 -0.55 8.37 8.34 1aw5A1 LEU 161 HA -0.09 -0.02 0.36 -0.75 4.35 3.85 1aw5A1 LEU 161 HB2 -0.07 0.07 0.15 -0.04 1.64 1.75 1aw5A1 LEU 161 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 1aw5A1 LEU 161 HG -0.05 0.04 -0.03 -0.04 1.64 1.55 1aw5A1 LEU 161 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1aw5A1 LEU 161 HD23 -0.04 -0.03 -0.21 -0.04 0.89 0.56 1aw5A1 ALA 162 H -0.07 0.67 -0.21 -0.55 8.40 8.25 1aw5A1 ALA 162 HA -0.07 0.00 0.32 -0.75 4.34 3.84 1aw5A1 ALA 162 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 1aw5A1 ALA 163 H -0.08 0.31 -0.39 -0.55 8.40 7.70 1aw5A1 ALA 163 HA -0.08 0.05 0.42 -0.75 4.34 3.98 1aw5A1 ALA 163 HB3 -0.08 0.06 0.10 -0.04 1.41 1.45 1aw5A1 VAL 164 H -0.16 0.44 -0.07 -0.55 8.24 7.89 1aw5A1 VAL 164 HA -0.37 0.00 0.35 -0.75 4.13 3.36 1aw5A1 VAL 164 HB -0.28 0.05 0.08 -0.04 2.12 1.93 1aw5A1 VAL 164 HG13 -0.51 0.00 -0.15 -0.04 0.97 0.28 1aw5A1 VAL 164 HG23 -0.16 0.10 0.02 -0.04 0.95 0.87 1aw5A1 ALA 165 H -0.21 0.53 -0.20 -0.55 8.40 7.98 1aw5A1 ALA 165 HA -0.18 -0.01 0.31 -0.75 4.34 3.70 1aw5A1 ALA 165 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 1aw5A1 VAL 166 H -0.11 0.54 -0.17 -0.55 8.24 7.95 1aw5A1 VAL 166 HA -0.04 0.05 0.40 -0.75 4.13 3.79 1aw5A1 VAL 166 HB -0.07 0.06 0.09 -0.04 2.12 2.17 1aw5A1 VAL 166 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1aw5A1 VAL 166 HG23 -0.05 0.15 -0.07 -0.04 0.95 0.93 1aw5A1 ASN 167 H -0.16 0.52 -0.25 -0.55 8.53 8.09 1aw5A1 ASN 167 HA -0.04 0.03 0.46 -0.75 4.76 4.46 1aw5A1 ASN 167 HB2 -0.18 0.04 0.16 -0.04 2.88 2.86 1aw5A1 ASN 167 HB3 -0.04 -0.02 0.07 -0.04 2.79 2.76 1aw5A1 ASN 167 HD21 -0.06 -0.08 -0.03 -0.04 7.03 6.82 1aw5A1 ASN 167 HD22 -0.05 -0.01 -0.11 -0.04 7.74 7.52 1aw5A1 TYR 168 H -0.16 0.55 -0.11 -0.55 8.29 8.02 1aw5A1 TYR 168 HA -0.05 -0.01 0.34 -0.75 4.56 4.08 1aw5A1 TYR 168 HB2 -0.05 0.13 0.09 -0.04 3.06 3.19 1aw5A1 TYR 168 HB3 -0.06 -0.05 -0.07 -0.04 2.98 2.76 1aw5A1 TYR 168 HD2 -0.05 -0.01 -0.15 -0.04 7.15 6.89 1aw5A1 TYR 168 HE2 -0.06 0.08 -0.00 -0.04 6.85 6.82 1aw5A1 ALA 169 H 0.05 0.47 -0.20 -0.55 8.40 8.17 1aw5A1 ALA 169 HA -0.02 0.18 0.37 -0.75 4.34 4.11 1aw5A1 ALA 169 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1aw5A1 LYS 170 H -0.01 0.57 -0.20 -0.55 8.42 8.23 1aw5A1 LYS 170 HA -0.02 0.04 0.41 -0.75 4.32 3.99 1aw5A1 LYS 170 HB2 -0.01 0.05 0.20 -0.04 1.87 2.06 1aw5A1 LYS 170 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.67 1aw5A1 LYS 170 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1aw5A1 LYS 170 HG3 -0.02 0.06 0.04 -0.04 1.46 1.50 1aw5A1 LYS 170 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1aw5A1 LYS 170 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 1aw5A1 LYS 170 HE2 -0.01 0.05 0.01 -0.04 2.99 2.99 1aw5A1 LYS 170 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1aw5A1 ALA 171 H 0.02 0.39 -0.44 -0.55 8.40 7.82 1aw5A1 ALA 171 HA -0.01 0.02 0.59 -0.75 4.34 4.19 1aw5A1 ALA 171 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1aw5A1 GLY 172 H -0.05 0.50 -0.39 -0.55 8.43 7.94 1aw5A1 GLY 172 HA2 -0.12 0.03 0.22 -0.51 4.01 3.62 1aw5A1 GLY 172 HA3 -0.11 0.14 0.88 -0.51 4.01 4.41 1aw5A1 ALA 173 H -0.09 0.44 -0.01 -0.55 8.40 8.20 1aw5A1 ALA 173 HA -0.24 0.01 0.55 -0.75 4.34 3.91 1aw5A1 ALA 173 HB3 -0.07 -0.03 -0.22 -0.04 1.41 1.06 1aw5A1 HIS 174 H -0.44 0.09 0.32 -0.55 8.41 7.83 1aw5A1 HIS 174 HA -0.12 0.17 0.49 -0.75 4.63 4.41 1aw5A1 HIS 174 HB2 -1.12 -0.00 0.15 -0.04 3.26 2.25 1aw5A1 HIS 174 HB3 -0.48 -0.01 0.12 -0.04 3.20 2.79 1aw5A1 HIS 174 HD2 -0.07 0.03 0.07 -0.04 6.97 6.96 1aw5A1 HIS 174 HE1 -0.06 0.22 0.14 -0.04 7.75 8.00 1aw5A1 CYS 175 H -0.10 0.46 0.09 -0.55 8.50 8.40 1aw5A1 CYS 175 HA 0.14 0.18 0.94 -0.75 4.58 5.09 1aw5A1 CYS 175 HB2 0.31 0.02 -0.18 -0.04 2.97 3.08 1aw5A1 CYS 175 HB3 0.10 -0.06 -0.02 -0.04 2.97 2.94 1aw5A1 VAL 176 H 0.12 0.42 0.17 -0.55 8.24 8.40 1aw5A1 VAL 176 HA 0.09 0.17 1.01 -0.75 4.13 4.66 1aw5A1 VAL 176 HB 0.08 -0.07 -0.05 -0.04 2.12 2.04 1aw5A1 VAL 176 HG13 0.10 0.05 -0.15 -0.04 0.97 0.92 1aw5A1 VAL 176 HG23 0.04 -0.00 -0.05 -0.04 0.95 0.89 1aw5A1 ALA 177 H 0.11 0.86 0.21 -0.55 8.40 9.04 1aw5A1 ALA 177 HA 0.19 0.45 0.90 -0.75 4.34 5.12 1aw5A1 ALA 177 HB3 0.33 -0.04 -0.06 -0.04 1.41 1.60 1aw5A1 PRO 178 HA -0.00 0.18 0.72 -0.51 4.44 4.84 1aw5A1 PRO 178 HB2 0.01 -0.04 0.07 -0.04 2.28 2.29 1aw5A1 PRO 178 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1aw5A1 PRO 178 HG2 0.03 -0.00 -0.03 -0.04 2.03 1.99 1aw5A1 PRO 178 HG3 0.01 0.06 -0.08 -0.04 2.03 1.98 1aw5A1 PRO 178 HD2 0.10 0.14 -0.07 -0.04 3.68 3.81 1aw5A1 PRO 178 HD3 0.08 0.19 -0.41 -0.04 3.65 3.47 1aw5A1 SER 179 H -0.18 0.44 0.26 -0.55 8.46 8.43 1aw5A1 SER 179 HA -0.34 0.26 1.00 -0.75 4.49 4.66 1aw5A1 SER 179 HB2 -0.68 0.01 0.17 -0.04 3.95 3.41 1aw5A1 SER 179 HB3 -2.31 0.03 -0.06 -0.04 3.93 1.55 1aw5A1 ASP 180 H -0.10 0.13 -0.15 -0.55 8.40 7.73 1aw5A1 ASP 180 HA -0.09 0.08 0.65 -0.75 4.63 4.51 1aw5A1 ASP 180 HB2 -0.13 0.08 -0.14 -0.04 2.71 2.48 1aw5A1 ASP 180 HB3 -0.08 -0.14 0.02 -0.04 2.70 2.45 1aw5A1 ILE 182 HA -1.32 -0.09 0.41 -0.75 4.18 2.42 1aw5A1 ILE 182 HB -0.27 -0.07 0.00 -0.04 1.89 1.52 1aw5A1 ILE 182 HG12 -0.63 -0.05 0.00 -0.04 1.49 0.77 1aw5A1 ILE 182 HG13 -0.35 0.11 -0.64 -0.04 1.21 0.29 1aw5A1 ILE 182 HG23 -0.42 0.02 -0.10 -0.04 0.93 0.39 1aw5A1 ILE 182 HD13 -0.16 0.09 -0.01 -0.04 0.88 0.77 1aw5A1 ASP 183 H -0.34 0.08 0.14 -0.55 8.40 7.73 1aw5A1 ASP 183 HA -0.02 0.03 0.42 -0.75 4.63 4.30 1aw5A1 ASP 183 HB2 0.05 -0.05 0.15 -0.04 2.71 2.82 1aw5A1 ASP 183 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 1aw5A1 GLY 184 H -0.03 0.16 0.22 -0.55 8.43 8.23 1aw5A1 GLY 184 HA2 -0.02 0.05 0.37 -0.51 4.01 3.89 1aw5A1 GLY 184 HA3 -0.03 0.12 0.49 -0.51 4.01 4.08 1aw5A1 ARG 185 H -0.07 0.57 -0.08 -0.55 8.46 8.33 1aw5A1 ARG 185 HA -0.06 0.02 0.42 -0.75 4.34 3.97 1aw5A1 ARG 185 HB2 -0.07 -0.06 0.07 -0.04 1.90 1.79 1aw5A1 ARG 185 HB3 -0.10 0.23 0.10 -0.04 1.80 1.99 1aw5A1 ARG 185 HG2 -0.04 0.01 -0.36 -0.04 1.67 1.24 1aw5A1 ARG 185 HG3 -0.06 -0.06 -0.04 -0.04 1.67 1.47 1aw5A1 ARG 185 HD2 -0.09 0.50 0.16 -0.04 3.22 3.75 1aw5A1 ARG 185 HD3 -0.04 -0.23 0.07 -0.04 3.22 2.97 1aw5A1 ILE 186 H -0.03 0.09 -0.20 -0.55 8.25 7.56 1aw5A1 ILE 186 HA -0.02 0.09 0.35 -0.75 4.18 3.84 1aw5A1 ILE 186 HB -0.02 -0.06 0.01 -0.04 1.89 1.78 1aw5A1 ILE 186 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 1aw5A1 ILE 186 HG13 -0.01 0.09 0.03 -0.04 1.21 1.28 1aw5A1 ILE 186 HG23 -0.03 0.12 -0.26 -0.04 0.93 0.72 1aw5A1 ILE 186 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1aw5A1 ARG 187 H -0.02 0.07 -0.24 -0.55 8.46 7.70 1aw5A1 ARG 187 HA -0.02 0.36 0.54 -0.75 4.34 4.46 1aw5A1 ARG 187 HB2 -0.02 -0.06 0.14 -0.04 1.90 1.92 1aw5A1 ARG 187 HB3 -0.02 0.05 0.11 -0.04 1.80 1.91 1aw5A1 ARG 187 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 1aw5A1 ARG 187 HG3 -0.01 0.09 0.09 -0.04 1.67 1.79 1aw5A1 ARG 187 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 1aw5A1 ARG 187 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 1aw5A1 ASP 188 H -0.03 0.32 -0.12 -0.55 8.40 8.03 1aw5A1 ASP 188 HA -0.02 0.05 0.53 -0.75 4.63 4.43 1aw5A1 ASP 188 HB2 -0.04 0.06 0.08 -0.04 2.71 2.78 1aw5A1 ASP 188 HB3 -0.04 -0.02 -0.03 -0.04 2.70 2.58 1aw5A1 ILE 189 H -0.03 0.59 -0.13 -0.55 8.25 8.13 1aw5A1 ILE 189 HA -0.04 0.00 0.49 -0.75 4.18 3.88 1aw5A1 ILE 189 HB -0.03 0.10 0.12 -0.04 1.89 2.05 1aw5A1 ILE 189 HG12 -0.05 -0.09 -0.14 -0.04 1.49 1.16 1aw5A1 ILE 189 HG13 -0.04 0.43 0.06 -0.04 1.21 1.61 1aw5A1 ILE 189 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 1aw5A1 ILE 189 HD13 -0.03 -0.04 -0.14 -0.04 0.88 0.63 1aw5A1 LYS 190 H -0.02 0.57 -0.16 -0.55 8.42 8.26 1aw5A1 LYS 190 HA -0.02 0.04 0.42 -0.75 4.32 4.02 1aw5A1 LYS 190 HB2 -0.03 0.19 0.23 -0.04 1.87 2.23 1aw5A1 LYS 190 HB3 -0.02 0.01 0.25 -0.04 1.79 1.99 1aw5A1 LYS 190 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 1aw5A1 LYS 190 HG3 -0.01 -0.13 -0.00 -0.04 1.46 1.27 1aw5A1 LYS 190 HD2 -0.03 -0.09 0.09 -0.04 1.69 1.62 1aw5A1 LYS 190 HD3 -0.04 0.07 0.08 -0.04 1.68 1.75 1aw5A1 LYS 190 HE2 -0.03 -0.03 0.08 -0.04 2.99 2.97 1aw5A1 LYS 190 HE3 -0.01 -0.11 0.08 -0.04 2.99 2.91 1aw5A1 ARG 191 H -0.02 0.72 -0.03 -0.55 8.46 8.58 1aw5A1 ARG 191 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1aw5A1 ARG 191 HB2 -0.01 0.15 0.20 -0.04 1.90 2.19 1aw5A1 ARG 191 HB3 -0.02 0.00 0.19 -0.04 1.80 1.93 1aw5A1 ARG 191 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 1aw5A1 ARG 191 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.54 1aw5A1 ARG 191 HD2 -0.01 0.07 0.06 -0.04 3.22 3.30 1aw5A1 ARG 191 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.14 1aw5A1 GLY 192 H -0.02 0.70 -0.17 -0.55 8.43 8.39 1aw5A1 GLY 192 HA2 -0.02 -0.06 0.35 -0.51 4.01 3.77 1aw5A1 GLY 192 HA3 -0.03 0.08 0.28 -0.51 4.01 3.84 1aw5A1 LEU 193 H -0.01 0.52 -0.31 -0.55 8.37 8.02 1aw5A1 LEU 193 HA -0.01 0.05 0.40 -0.75 4.35 4.04 1aw5A1 LEU 193 HB2 -0.00 0.11 0.12 -0.04 1.64 1.83 1aw5A1 LEU 193 HB3 0.00 -0.10 -0.21 -0.04 1.64 1.29 1aw5A1 LEU 193 HG -0.02 0.19 0.00 -0.04 1.64 1.77 1aw5A1 LEU 193 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1aw5A1 LEU 193 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 1aw5A1 ILE 194 H 0.00 0.64 -0.13 -0.55 8.25 8.20 1aw5A1 ILE 194 HA 0.03 -0.12 0.43 -0.75 4.18 3.77 1aw5A1 ILE 194 HB 0.00 0.19 0.32 -0.04 1.89 2.36 1aw5A1 ILE 194 HG12 0.02 -0.09 0.06 -0.04 1.49 1.44 1aw5A1 ILE 194 HG13 0.01 0.29 0.11 -0.04 1.21 1.57 1aw5A1 ILE 194 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 1aw5A1 ILE 194 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1aw5A1 ASN 195 H -0.00 0.68 0.06 -0.55 8.53 8.72 1aw5A1 ASN 195 HA 0.00 -0.02 0.39 -0.75 4.76 4.38 1aw5A1 ASN 195 HB2 -0.01 0.09 0.10 -0.04 2.88 3.02 1aw5A1 ASN 195 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.73 1aw5A1 ASN 195 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 1aw5A1 ASN 195 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 1aw5A1 ALA 196 H 0.00 0.45 -0.45 -0.55 8.40 7.85 1aw5A1 ALA 196 HA 0.00 0.06 0.65 -0.75 4.34 4.30 1aw5A1 ALA 196 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 1aw5A1 ASN 197 H 0.03 0.60 -0.49 -0.55 8.53 8.12 1aw5A1 ASN 197 HA 0.08 -0.02 0.39 -0.75 4.76 4.46 1aw5A1 ASN 197 HB2 0.04 0.05 -0.35 -0.04 2.88 2.58 1aw5A1 ASN 197 HB3 0.10 -0.04 0.27 -0.04 2.79 3.08 1aw5A1 ASN 197 HD21 -0.02 -0.06 0.04 -0.04 7.03 6.95 1aw5A1 ASN 197 HD22 0.02 -0.02 0.07 -0.04 7.74 7.77 1aw5A1 LEU 198 H 0.04 0.69 -0.07 -0.55 8.37 8.49 1aw5A1 LEU 198 HA -0.07 0.22 0.87 -0.75 4.35 4.62 1aw5A1 LEU 198 HB2 -0.01 -0.04 -0.06 -0.04 1.64 1.49 1aw5A1 LEU 198 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.58 1aw5A1 LEU 198 HG 0.01 0.33 -0.45 -0.04 1.64 1.49 1aw5A1 LEU 198 HD13 -0.01 -0.05 -0.09 -0.04 0.93 0.73 1aw5A1 LEU 198 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1aw5A1 ALA 199 H 0.09 0.17 -0.10 -0.55 8.40 8.01 1aw5A1 ALA 199 HA 0.02 0.14 0.42 -0.75 4.34 4.16 1aw5A1 ALA 199 HB3 0.06 0.00 -0.04 -0.04 1.41 1.39 1aw5A1 HIS 200 H 0.29 0.08 -0.25 -0.55 8.41 7.98 1aw5A1 HIS 200 HA 0.02 0.14 0.53 -0.75 4.63 4.57 1aw5A1 HIS 200 HB2 0.02 0.02 0.13 -0.04 3.26 3.39 1aw5A1 HIS 200 HB3 0.01 -0.05 0.04 -0.04 3.20 3.16 1aw5A1 HIS 200 HD2 0.02 -0.01 -0.06 -0.04 6.97 6.87 1aw5A1 HIS 200 HE1 0.01 0.25 -0.01 -0.04 7.75 7.96 1aw5A1 LYS 201 H -0.14 0.22 -0.61 -0.55 8.42 7.34 1aw5A1 LYS 201 HA -0.03 0.14 0.65 -0.75 4.32 4.34 1aw5A1 LYS 201 HB2 -0.08 -0.01 0.14 -0.04 1.87 1.88 1aw5A1 LYS 201 HB3 -0.33 -0.01 -0.23 -0.04 1.79 1.18 1aw5A1 LYS 201 HG2 -0.46 -0.13 -0.13 -0.04 1.46 0.69 1aw5A1 LYS 201 HG3 -0.14 0.12 -0.15 -0.04 1.46 1.25 1aw5A1 LYS 201 HD2 -0.10 0.04 -0.03 -0.04 1.69 1.56 1aw5A1 LYS 201 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.51 1aw5A1 LYS 201 HE2 -0.23 -0.04 -0.07 -0.04 2.99 2.61 1aw5A1 LYS 201 HE3 -0.32 0.06 -0.01 -0.04 2.99 2.68 1aw5A1 THR 202 H -0.01 0.08 0.01 -0.55 8.28 7.82 1aw5A1 THR 202 HA 0.08 0.49 1.02 -0.75 4.39 5.22 1aw5A1 THR 202 HB 0.01 -0.10 0.13 -0.04 4.32 4.32 1aw5A1 THR 202 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.98 1aw5A1 PHE 203 H 0.28 0.57 0.29 -0.55 8.34 8.93 1aw5A1 PHE 203 HA 0.05 0.09 0.59 -0.75 4.62 4.60 1aw5A1 PHE 203 HB2 0.14 0.07 0.02 -0.04 3.15 3.34 1aw5A1 PHE 203 HB3 0.19 -0.04 0.10 -0.04 3.06 3.27 1aw5A1 PHE 203 HD2 0.05 -0.05 -0.25 -0.04 7.28 7.00 1aw5A1 PHE 203 HE2 -0.00 -0.01 -0.18 -0.04 7.38 7.14 1aw5A1 PHE 203 HZ -0.02 0.07 -0.21 -0.04 7.32 7.12 1aw5A1 VAL 204 H -0.27 0.25 0.21 -0.55 8.24 7.87 1aw5A1 VAL 204 HA 0.03 0.19 0.79 -0.75 4.13 4.39 1aw5A1 VAL 204 HB -0.14 0.03 0.27 -0.04 2.12 2.24 1aw5A1 VAL 204 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.76 1aw5A1 VAL 204 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.89 1aw5A1 LEU 205 H 0.16 0.52 0.12 -0.55 8.37 8.63 1aw5A1 LEU 205 HA 0.12 0.12 0.60 -0.75 4.35 4.44 1aw5A1 LEU 205 HB2 0.55 0.05 -0.19 -0.04 1.64 2.02 1aw5A1 LEU 205 HB3 0.20 -0.04 -0.07 -0.04 1.64 1.69 1aw5A1 LEU 205 HG 0.00 -0.06 -0.40 -0.04 1.64 1.14 1aw5A1 LEU 205 HD13 0.22 0.03 -0.37 -0.04 0.93 0.77 1aw5A1 LEU 205 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 1aw5A1 SER 206 H 0.01 0.49 0.18 -0.55 8.46 8.59 1aw5A1 SER 206 HA 0.13 0.17 0.91 -0.75 4.49 4.96 1aw5A1 SER 206 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 1aw5A1 SER 206 HB3 0.01 0.08 0.20 -0.04 3.93 4.18 1aw5A1 TYR 207 H 0.37 0.45 0.09 -0.55 8.29 8.66 1aw5A1 TYR 207 HA 0.06 0.03 0.55 -0.75 4.56 4.44 1aw5A1 TYR 207 HB2 0.02 0.13 0.29 -0.04 3.06 3.46 1aw5A1 TYR 207 HB3 0.03 -0.05 0.02 -0.04 2.98 2.94 1aw5A1 TYR 207 HD2 0.06 0.04 -0.29 -0.04 7.15 6.91 1aw5A1 TYR 207 HE2 0.11 -0.01 -0.15 -0.04 6.85 6.77 1aw5A1 ALA 208 H 0.05 0.37 -0.00 -0.55 8.40 8.27 1aw5A1 ALA 208 HA 0.03 0.01 0.38 -0.75 4.34 4.00 1aw5A1 ALA 208 HB3 0.02 0.01 0.03 -0.04 1.41 1.44 1aw5A1 ALA 209 H 0.05 0.47 -0.03 -0.55 8.40 8.34 1aw5A1 ALA 209 HA -0.14 0.16 0.97 -0.75 4.34 4.57 1aw5A1 ALA 209 HB3 0.06 0.00 0.05 -0.04 1.41 1.48 1aw5A1 LYS 210 H -0.12 0.25 -0.07 -0.55 8.42 7.92 1aw5A1 LYS 210 HA 0.07 0.29 1.12 -0.75 4.32 5.05 1aw5A1 LYS 210 HB2 0.11 0.02 -0.11 -0.04 1.87 1.85 1aw5A1 LYS 210 HB3 -0.00 0.01 0.13 -0.04 1.79 1.88 1aw5A1 LYS 210 HG2 0.06 0.05 -0.14 -0.04 1.46 1.39 1aw5A1 LYS 210 HG3 0.14 -0.05 0.00 -0.04 1.46 1.51 1aw5A1 LYS 210 HD2 -0.02 -0.08 -0.02 -0.04 1.69 1.53 1aw5A1 LYS 210 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.59 1aw5A1 LYS 210 HE2 -0.12 0.12 0.02 -0.04 2.99 2.97 1aw5A1 LYS 210 HE3 -0.13 -0.01 -0.07 -0.04 2.99 2.74 1aw5A1 PHE 211 H 0.21 0.55 0.23 -0.55 8.34 8.77 1aw5A1 PHE 211 HA -0.02 0.10 0.72 -0.75 4.62 4.67 1aw5A1 PHE 211 HB2 -0.53 -0.05 -0.02 -0.04 3.15 2.51 1aw5A1 PHE 211 HB3 -0.09 0.05 -0.08 -0.04 3.06 2.90 1aw5A1 PHE 211 HD2 -0.15 0.09 -0.37 -0.04 7.28 6.82 1aw5A1 PHE 211 HE2 0.07 0.05 -0.15 -0.04 7.38 7.31 1aw5A1 PHE 211 HZ 0.12 -0.04 -0.07 -0.04 7.32 7.29 1aw5A1 SER 212 H 0.16 0.56 0.18 -0.55 8.46 8.82 1aw5A1 SER 212 HA 0.28 0.11 0.68 -0.75 4.49 4.81 1aw5A1 SER 212 HB2 0.10 -0.02 -0.00 -0.04 3.95 3.98 1aw5A1 SER 212 HB3 0.07 0.06 -0.01 -0.04 3.93 4.01 1aw5A1 GLY 213 H 0.24 0.27 0.22 -0.55 8.43 8.61 1aw5A1 GLY 213 HA2 0.04 0.15 0.47 -0.51 4.01 4.16 1aw5A1 GLY 213 HA3 -0.04 -0.00 0.33 -0.51 4.01 3.79 1aw5A1 ASN 214 H -0.08 0.21 0.11 -0.55 8.53 8.22 1aw5A1 ASN 214 HA -0.02 0.30 0.73 -0.75 4.76 5.02 1aw5A1 ASN 214 HB2 -0.03 0.06 0.07 -0.04 2.88 2.94 1aw5A1 ASN 214 HB3 -0.08 -0.00 0.07 -0.04 2.79 2.74 1aw5A1 ASN 214 HD21 -0.02 -0.08 0.07 -0.04 7.03 6.95 1aw5A1 ASN 214 HD22 -0.04 0.03 0.03 -0.04 7.74 7.73 1aw5A1 LEU 215 H -0.29 0.09 -0.57 -0.55 8.37 7.05 1aw5A1 LEU 215 HA -0.18 0.25 0.60 -0.75 4.35 4.26 1aw5A1 LEU 215 HB2 -0.47 0.07 -0.05 -0.04 1.64 1.15 1aw5A1 LEU 215 HB3 -0.24 -0.12 0.04 -0.04 1.64 1.27 1aw5A1 LEU 215 HG -0.32 -0.08 -0.14 -0.04 1.64 1.07 1aw5A1 LEU 215 HD13 -0.34 0.01 -0.05 -0.04 0.93 0.51 1aw5A1 LEU 215 HD23 -0.42 0.05 -0.20 -0.04 0.89 0.28 1aw5A1 TYR 216 H -0.11 0.20 -0.21 -0.55 8.29 7.62 1aw5A1 TYR 216 HA -0.03 0.01 0.75 -0.75 4.56 4.54 1aw5A1 TYR 216 HB2 -0.03 0.12 0.06 -0.04 3.06 3.17 1aw5A1 TYR 216 HB3 -0.04 0.04 0.02 -0.04 2.98 2.97 1aw5A1 TYR 216 HD2 -0.03 0.04 0.04 -0.04 7.15 7.15 1aw5A1 TYR 216 HE2 -0.06 0.00 0.03 -0.04 6.85 6.79 1aw5A1 GLY 217 H 0.04 0.09 -0.16 -0.55 8.43 7.86 1aw5A1 GLY 217 HA2 0.00 0.07 0.36 -0.51 4.01 3.94 1aw5A1 GLY 217 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 1aw5A1 PRO 218 HA -0.01 0.02 0.39 -0.51 4.44 4.32 1aw5A1 PRO 218 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1aw5A1 PRO 218 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1aw5A1 PRO 218 HG2 -0.01 0.05 0.04 -0.04 2.03 2.06 1aw5A1 PRO 218 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1aw5A1 PRO 218 HD2 -0.01 0.13 0.13 -0.04 3.68 3.89 1aw5A1 PRO 218 HD3 -0.01 0.13 0.19 -0.04 3.65 3.91 1aw5A1 ALA 219 H -0.00 0.04 0.11 -0.55 8.40 8.00 1aw5A1 ALA 219 HA 0.00 0.04 0.16 -0.75 4.34 3.79 1aw5A1 ALA 219 HB3 0.01 0.11 0.21 -0.04 1.41 1.70 1aw5A1 CYS 234 HA 0.09 -0.14 0.24 -0.75 4.58 4.02 1aw5A1 CYS 234 HB2 -0.06 0.10 -0.04 -0.04 2.97 2.92 1aw5A1 CYS 234 HB3 -0.03 -0.02 0.10 -0.04 2.97 2.99 1aw5A1 TYR 235 H 0.48 0.07 0.17 -0.55 8.29 8.46 1aw5A1 TYR 235 HA -0.05 -0.05 0.47 -0.75 4.56 4.17 1aw5A1 TYR 235 HB2 -0.06 0.24 0.35 -0.04 3.06 3.55 1aw5A1 TYR 235 HB3 -0.05 -0.03 0.00 -0.04 2.98 2.86 1aw5A1 TYR 235 HD2 -0.05 -0.00 0.13 -0.04 7.15 7.18 1aw5A1 TYR 235 HE2 -0.04 -0.03 0.08 -0.04 6.85 6.82 1aw5A1 GLN 236 H -0.03 0.14 0.16 -0.55 8.47 8.20 1aw5A1 GLN 236 HA -0.02 0.20 0.62 -0.75 4.36 4.39 1aw5A1 GLN 236 HB2 -0.01 0.04 -0.07 -0.04 2.15 2.06 1aw5A1 GLN 236 HB3 0.02 -0.09 -0.06 -0.04 2.02 1.85 1aw5A1 GLN 236 HG2 -0.02 0.09 0.04 -0.04 2.40 2.47 1aw5A1 GLN 236 HG3 -0.02 0.21 -0.29 -0.04 2.39 2.25 1aw5A1 GLN 236 HE21 -0.14 -0.08 -0.07 -0.04 6.97 6.64 1aw5A1 GLN 236 HE22 -0.08 0.04 -0.09 -0.04 7.69 7.52 1aw5A1 LEU 237 H -0.15 0.35 0.16 -0.55 8.37 8.18 1aw5A1 LEU 237 HA -0.06 0.04 0.50 -0.75 4.35 4.07 1aw5A1 LEU 237 HB2 -0.77 -0.02 -0.06 -0.04 1.64 0.74 1aw5A1 LEU 237 HB3 -0.21 0.02 0.09 -0.04 1.64 1.50 1aw5A1 LEU 237 HG -0.27 0.09 0.04 -0.04 1.64 1.46 1aw5A1 LEU 237 HD13 -0.52 0.01 -0.06 -0.04 0.93 0.32 1aw5A1 LEU 237 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.65 1aw5A1 PRO 238 HA 0.12 0.21 0.69 -0.51 4.44 4.96 1aw5A1 PRO 238 HB2 0.10 -0.15 0.06 -0.04 2.28 2.25 1aw5A1 PRO 238 HB3 0.06 0.10 0.17 -0.04 2.02 2.32 1aw5A1 PRO 238 HG2 0.06 -0.09 0.16 -0.04 2.03 2.12 1aw5A1 PRO 238 HG3 0.03 0.09 0.14 -0.04 2.03 2.25 1aw5A1 PRO 238 HD2 0.02 0.02 0.30 -0.04 3.68 3.98 1aw5A1 PRO 238 HD3 -0.00 0.26 0.27 -0.04 3.65 4.14 1aw5A1 PRO 239 HA 0.36 0.11 0.35 -0.51 4.44 4.74 1aw5A1 PRO 239 HB2 0.10 0.01 -0.01 -0.04 2.28 2.34 1aw5A1 PRO 239 HB3 0.20 0.05 0.11 -0.04 2.02 2.34 1aw5A1 PRO 239 HG2 0.09 0.00 0.11 -0.04 2.03 2.19 1aw5A1 PRO 239 HG3 0.13 0.14 0.16 -0.04 2.03 2.42 1aw5A1 PRO 239 HD2 0.11 0.04 0.22 -0.04 3.68 4.01 1aw5A1 PRO 239 HD3 0.15 0.26 0.32 -0.04 3.65 4.34 1aw5A1 ALA 240 H 0.12 0.08 -0.28 -0.55 8.40 7.78 1aw5A1 ALA 240 HA 0.08 0.19 0.68 -0.75 4.34 4.54 1aw5A1 ALA 240 HB3 0.06 -0.00 0.07 -0.04 1.41 1.50 1aw5A1 GLY 241 H 0.21 0.62 -0.35 -0.55 8.43 8.37 1aw5A1 GLY 241 HA2 0.10 -0.03 0.42 -0.51 4.01 3.99 1aw5A1 GLY 241 HA3 0.13 0.06 0.39 -0.51 4.01 4.08 1aw5A1 ARG 242 H 0.11 0.41 0.33 -0.55 8.46 8.76 1aw5A1 ARG 242 HA 0.20 0.15 0.50 -0.75 4.34 4.44 1aw5A1 ARG 242 HB2 0.09 0.11 0.09 -0.04 1.90 2.15 1aw5A1 ARG 242 HB3 0.07 -0.05 0.14 -0.04 1.80 1.92 1aw5A1 ARG 242 HG2 0.08 -0.04 -0.16 -0.04 1.67 1.51 1aw5A1 ARG 242 HG3 0.10 0.02 -0.01 -0.04 1.67 1.74 1aw5A1 ARG 242 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 1aw5A1 ARG 242 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1aw5A1 GLY 243 H 0.06 0.14 0.10 -0.55 8.43 8.19 1aw5A1 GLY 243 HA2 0.04 0.13 0.44 -0.51 4.01 4.12 1aw5A1 GLY 243 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 1aw5A1 LEU 244 H 0.05 0.06 -0.31 -0.55 8.37 7.62 1aw5A1 LEU 244 HA 0.01 0.08 0.44 -0.75 4.35 4.13 1aw5A1 LEU 244 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 1aw5A1 LEU 244 HB3 -0.02 0.06 -0.05 -0.04 1.64 1.59 1aw5A1 LEU 244 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 1aw5A1 LEU 244 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1aw5A1 LEU 244 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1aw5A1 ALA 245 H 0.05 0.25 -0.34 -0.55 8.40 7.81 1aw5A1 ALA 245 HA -0.06 0.07 0.42 -0.75 4.34 4.01 1aw5A1 ALA 245 HB3 0.13 0.07 0.12 -0.04 1.41 1.69 1aw5A1 ARG 246 H 0.06 0.42 -0.21 -0.55 8.46 8.17 1aw5A1 ARG 246 HA 0.05 0.08 0.44 -0.75 4.34 4.15 1aw5A1 ARG 246 HB2 0.04 0.05 0.16 -0.04 1.90 2.11 1aw5A1 ARG 246 HB3 0.04 0.00 0.01 -0.04 1.80 1.80 1aw5A1 ARG 246 HG2 0.06 0.00 -0.01 -0.04 1.67 1.68 1aw5A1 ARG 246 HG3 0.08 0.11 0.04 -0.04 1.67 1.85 1aw5A1 ARG 246 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 1aw5A1 ARG 246 HD3 0.05 -0.09 -0.12 -0.04 3.22 3.01 1aw5A1 ARG 247 H 0.02 0.46 -0.11 -0.55 8.46 8.28 1aw5A1 ARG 247 HA 0.02 0.07 0.51 -0.75 4.34 4.18 1aw5A1 ARG 247 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 1aw5A1 ARG 247 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 1aw5A1 ARG 247 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 1aw5A1 ARG 247 HG3 0.02 0.13 0.11 -0.04 1.67 1.89 1aw5A1 ARG 247 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 1aw5A1 ARG 247 HD3 0.01 -0.05 -0.10 -0.04 3.22 3.04 1aw5A1 ALA 248 H 0.00 0.54 -0.19 -0.55 8.40 8.21 1aw5A1 ALA 248 HA 0.00 -0.06 0.45 -0.75 4.34 3.98 1aw5A1 ALA 248 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 1aw5A1 LEU 249 H 0.02 0.34 -0.34 -0.55 8.37 7.84 1aw5A1 LEU 249 HA 0.02 -0.02 0.39 -0.75 4.35 3.98 1aw5A1 LEU 249 HB2 0.03 0.10 0.17 -0.04 1.64 1.90 1aw5A1 LEU 249 HB3 0.03 0.01 -0.09 -0.04 1.64 1.54 1aw5A1 LEU 249 HG 0.04 0.07 -0.03 -0.04 1.64 1.68 1aw5A1 LEU 249 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.77 1aw5A1 LEU 249 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 1aw5A1 GLU 250 H 0.02 0.39 -0.14 -0.55 8.60 8.32 1aw5A1 GLU 250 HA 0.01 0.10 0.38 -0.75 4.29 4.02 1aw5A1 GLU 250 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1aw5A1 GLU 250 HB3 0.01 -0.00 0.13 -0.04 1.99 2.09 1aw5A1 GLU 250 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 1aw5A1 GLU 250 HG3 0.01 0.05 0.06 -0.04 2.34 2.41 1aw5A1 ARG 251 H 0.01 0.52 -0.16 -0.55 8.46 8.27 1aw5A1 ARG 251 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 1aw5A1 ARG 251 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 1aw5A1 ARG 251 HB3 0.00 0.04 0.24 -0.04 1.80 2.04 1aw5A1 ARG 251 HG2 -0.00 -0.02 -0.25 -0.04 1.67 1.35 1aw5A1 ARG 251 HG3 0.00 -0.02 -0.00 -0.04 1.67 1.61 1aw5A1 ARG 251 HD2 0.00 -0.22 0.05 -0.04 3.22 3.01 1aw5A1 ARG 251 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1aw5A1 ASP 252 H 0.00 0.52 -0.09 -0.55 8.40 8.28 1aw5A1 ASP 252 HA -0.01 -0.16 0.18 -0.75 4.63 3.89 1aw5A1 ASP 252 HB2 0.00 0.24 0.17 -0.04 2.71 3.08 1aw5A1 ASP 252 HB3 -0.00 -0.08 0.14 -0.04 2.70 2.72 1aw5A1 SER 254 HA -0.01 -0.07 0.35 -0.75 4.49 4.01 1aw5A1 SER 254 HB2 -0.00 0.05 0.17 -0.04 3.95 4.13 1aw5A1 SER 254 HB3 -0.00 -0.13 0.06 -0.04 3.93 3.81 1aw5A1 GLU 255 H -0.01 0.57 -0.79 -0.55 8.60 7.82 1aw5A1 GLU 255 HA -0.01 0.04 0.57 -0.75 4.29 4.13 1aw5A1 GLU 255 HB2 -0.02 0.08 -0.08 -0.04 2.09 2.03 1aw5A1 GLU 255 HB3 -0.02 -0.23 -0.04 -0.04 1.99 1.66 1aw5A1 GLU 255 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.27 1aw5A1 GLU 255 HG3 -0.01 0.27 -0.09 -0.04 2.34 2.47 1aw5A1 GLY 256 H -0.03 0.23 -0.01 -0.55 8.43 8.08 1aw5A1 GLY 256 HA2 -0.04 0.02 0.26 -0.51 4.01 3.75 1aw5A1 GLY 256 HA3 -0.03 0.13 0.95 -0.51 4.01 4.55 1aw5A1 ALA 257 H -0.04 0.52 0.16 -0.55 8.40 8.48 1aw5A1 ALA 257 HA -0.11 -0.02 0.56 -0.75 4.34 4.02 1aw5A1 ALA 257 HB3 -0.05 -0.01 0.19 -0.04 1.41 1.50 1aw5A1 ASP 258 H -0.39 0.61 0.48 -0.55 8.40 8.55 1aw5A1 ASP 258 HA -0.21 0.21 0.93 -0.75 4.63 4.80 1aw5A1 ASP 258 HB2 -1.61 -0.09 0.04 -0.04 2.71 1.01 1aw5A1 ASP 258 HB3 -0.56 0.00 0.12 -0.04 2.70 2.23 1aw5A1 GLY 259 H -0.26 0.25 0.28 -0.55 8.43 8.16 1aw5A1 GLY 259 HA2 0.09 0.26 0.56 -0.51 4.01 4.41 1aw5A1 GLY 259 HA3 0.34 -0.01 0.24 -0.51 4.01 4.07 1aw5A1 ILE 260 H 0.06 0.63 0.25 -0.55 8.25 8.64 1aw5A1 ILE 260 HA 0.02 0.17 1.03 -0.75 4.18 4.64 1aw5A1 ILE 260 HB 0.02 0.06 -0.02 -0.04 1.89 1.91 1aw5A1 ILE 260 HG12 0.00 -0.00 -0.63 -0.04 1.49 0.82 1aw5A1 ILE 260 HG13 0.01 0.06 -0.14 -0.04 1.21 1.10 1aw5A1 ILE 260 HG23 0.03 -0.07 -0.12 -0.04 0.93 0.73 1aw5A1 ILE 260 HD13 0.01 -0.02 0.07 -0.04 0.88 0.91 1aw5A1 ILE 261 H -0.01 0.45 0.41 -0.55 8.25 8.55 1aw5A1 ILE 261 HA -0.05 0.33 1.06 -0.75 4.18 4.77 1aw5A1 ILE 261 HB -0.28 -0.07 -0.07 -0.04 1.89 1.42 1aw5A1 ILE 261 HG12 -0.14 0.05 -0.33 -0.04 1.49 1.03 1aw5A1 ILE 261 HG13 -0.15 -0.00 -0.61 -0.04 1.21 0.41 1aw5A1 ILE 261 HG23 -0.17 -0.02 -0.36 -0.04 0.93 0.35 1aw5A1 ILE 261 HD13 -0.67 -0.02 -0.29 -0.04 0.88 -0.14 1aw5A1 VAL 262 H 0.00 0.53 0.24 -0.55 8.24 8.46 1aw5A1 VAL 262 HA 0.10 0.20 0.95 -0.75 4.13 4.63 1aw5A1 VAL 262 HB 0.06 -0.06 0.14 -0.04 2.12 2.22 1aw5A1 VAL 262 HG13 0.22 0.04 -0.06 -0.04 0.97 1.13 1aw5A1 VAL 262 HG23 0.09 -0.01 -0.21 -0.04 0.95 0.79 1aw5A1 LYS 263 H 0.14 0.76 0.33 -0.55 8.42 9.10 1aw5A1 LYS 263 HA 0.09 -0.03 0.84 -0.75 4.32 4.46 1aw5A1 LYS 263 HB2 0.11 0.01 -0.19 -0.04 1.87 1.75 1aw5A1 LYS 263 HB3 0.16 0.04 0.05 -0.04 1.79 1.99 1aw5A1 LYS 263 HG2 0.16 0.04 -0.25 -0.04 1.46 1.37 1aw5A1 LYS 263 HG3 -0.06 -0.10 0.02 -0.04 1.46 1.28 1aw5A1 LYS 263 HD2 -0.81 -0.01 -0.10 -0.04 1.69 0.73 1aw5A1 LYS 263 HD3 0.12 0.05 -0.09 -0.04 1.68 1.72 1aw5A1 LYS 263 HE2 0.34 0.01 -0.07 -0.04 2.99 3.23 1aw5A1 LYS 263 HE3 -0.29 -0.11 -0.05 -0.04 2.99 2.50 1aw5A1 PRO 264 HA 0.07 0.20 0.42 -0.51 4.44 4.62 1aw5A1 PRO 264 HB2 0.30 -0.08 -0.05 -0.04 2.28 2.41 1aw5A1 PRO 264 HB3 0.07 -0.07 0.16 -0.04 2.02 2.14 1aw5A1 PRO 264 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.97 1aw5A1 PRO 264 HG3 -0.29 -0.01 -0.00 -0.04 2.03 1.68 1aw5A1 PRO 264 HD2 -0.52 0.10 0.34 -0.04 3.68 3.56 1aw5A1 PRO 264 HD3 -0.08 0.27 -0.08 -0.04 3.65 3.72 1aw5A1 SER 265 H 0.25 -0.02 0.15 -0.55 8.46 8.30 1aw5A1 SER 265 HA 0.18 0.35 0.96 -0.75 4.49 5.23 1aw5A1 SER 265 HB2 -0.16 -0.00 -0.19 -0.04 3.95 3.56 1aw5A1 SER 265 HB3 -0.25 0.07 -0.11 -0.04 3.93 3.59 1aw5A1 THR 266 H 0.50 0.10 0.11 -0.55 8.28 8.43 1aw5A1 THR 266 HA 0.25 0.16 0.36 -0.75 4.39 4.41 1aw5A1 THR 266 HB 0.39 -0.07 0.10 -0.04 4.32 4.69 1aw5A1 THR 266 HG23 -0.20 0.04 -0.09 -0.04 1.22 0.92 1aw5A1 PHE 267 H 0.60 0.00 -0.27 -0.55 8.34 8.12 1aw5A1 PHE 267 HA -0.13 0.20 0.64 -0.75 4.62 4.57 1aw5A1 PHE 267 HB2 0.05 -0.05 -0.05 -0.04 3.15 3.06 1aw5A1 PHE 267 HB3 -0.35 0.06 0.09 -0.04 3.06 2.81 1aw5A1 PHE 267 HD2 0.01 -0.08 -0.01 -0.04 7.28 7.16 1aw5A1 PHE 267 HE2 0.04 0.02 -0.04 -0.04 7.38 7.37 1aw5A1 PHE 267 HZ 0.03 0.06 -0.05 -0.04 7.32 7.32 1aw5A1 TYR 268 H 0.22 0.49 -0.76 -0.55 8.29 7.69 1aw5A1 TYR 268 HA -0.08 0.15 0.74 -0.75 4.56 4.63 1aw5A1 TYR 268 HB2 0.02 0.19 -0.21 -0.04 3.06 3.02 1aw5A1 TYR 268 HB3 -0.10 -0.05 0.06 -0.04 2.98 2.85 1aw5A1 TYR 268 HD2 -0.48 -0.14 -0.29 -0.04 7.15 6.20 1aw5A1 TYR 268 HE2 -0.44 -0.03 -0.09 -0.04 6.85 6.26 1aw5A1 LEU 269 H 0.02 0.28 -0.14 -0.55 8.37 7.99 1aw5A1 LEU 269 HA 0.12 0.07 0.39 -0.75 4.35 4.18 1aw5A1 LEU 269 HB2 0.00 -0.01 0.07 -0.04 1.64 1.67 1aw5A1 LEU 269 HB3 0.05 0.07 0.03 -0.04 1.64 1.75 1aw5A1 LEU 269 HG 0.10 0.10 0.12 -0.04 1.64 1.92 1aw5A1 LEU 269 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 1aw5A1 LEU 269 HD23 0.27 0.01 -0.19 -0.04 0.89 0.94 1aw5A1 ASP 270 H -0.01 0.11 -0.28 -0.55 8.40 7.67 1aw5A1 ASP 270 HA 0.03 0.14 0.39 -0.75 4.63 4.44 1aw5A1 ASP 270 HB2 0.02 0.03 -0.00 -0.04 2.71 2.71 1aw5A1 ASP 270 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 1aw5A1 ILE 271 H 0.08 0.17 -0.33 -0.55 8.25 7.63 1aw5A1 ILE 271 HA 0.13 0.02 0.42 -0.75 4.18 3.99 1aw5A1 ILE 271 HB 0.23 0.24 0.13 -0.04 1.89 2.44 1aw5A1 ILE 271 HG12 0.11 -0.05 0.02 -0.04 1.49 1.53 1aw5A1 ILE 271 HG13 0.36 0.04 -0.02 -0.04 1.21 1.54 1aw5A1 ILE 271 HG23 0.32 -0.01 -0.09 -0.04 0.93 1.11 1aw5A1 ILE 271 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.95 1aw5A1 VAL 272 H 0.11 0.36 -0.14 -0.55 8.24 8.02 1aw5A1 VAL 272 HA 0.08 0.00 0.32 -0.75 4.13 3.78 1aw5A1 VAL 272 HB 0.09 0.15 0.04 -0.04 2.12 2.37 1aw5A1 VAL 272 HG13 0.06 0.03 -0.27 -0.04 0.97 0.75 1aw5A1 VAL 272 HG23 0.11 0.01 -0.04 -0.04 0.95 0.98 1aw5A1 ARG 273 H 0.07 0.30 -0.38 -0.55 8.46 7.89 1aw5A1 ARG 273 HA 0.04 0.38 0.57 -0.75 4.34 4.58 1aw5A1 ARG 273 HB2 0.04 0.02 0.16 -0.04 1.90 2.08 1aw5A1 ARG 273 HB3 0.04 0.07 0.24 -0.04 1.80 2.11 1aw5A1 ARG 273 HG2 0.02 -0.09 0.01 -0.04 1.67 1.57 1aw5A1 ARG 273 HG3 0.03 -0.06 -0.18 -0.04 1.67 1.42 1aw5A1 ARG 273 HD2 0.02 -0.08 -0.01 -0.04 3.22 3.11 1aw5A1 ARG 273 HD3 0.03 0.01 0.13 -0.04 3.22 3.34 1aw5A1 ASP 274 H 0.06 0.35 -0.18 -0.55 8.40 8.09 1aw5A1 ASP 274 HA 0.04 0.03 0.48 -0.75 4.63 4.43 1aw5A1 ASP 274 HB2 0.08 0.10 0.21 -0.04 2.71 3.06 1aw5A1 ASP 274 HB3 0.06 -0.06 -0.03 -0.04 2.70 2.63 1aw5A1 ALA 275 H 0.07 0.61 -0.13 -0.55 8.40 8.40 1aw5A1 ALA 275 HA 0.04 -0.05 0.40 -0.75 4.34 3.98 1aw5A1 ALA 275 HB3 0.06 0.03 -0.00 -0.04 1.41 1.46 1aw5A1 SER 276 H 0.04 0.35 -0.55 -0.55 8.46 7.76 1aw5A1 SER 276 HA 0.03 0.13 0.37 -0.75 4.49 4.26 1aw5A1 SER 276 HB2 0.03 0.02 0.14 -0.04 3.95 4.09 1aw5A1 SER 276 HB3 0.04 0.23 0.21 -0.04 3.93 4.36 1aw5A1 GLU 277 H 0.03 0.21 -0.53 -0.55 8.60 7.76 1aw5A1 GLU 277 HA 0.02 0.16 0.77 -0.75 4.29 4.49 1aw5A1 GLU 277 HB2 0.02 -0.02 0.12 -0.04 2.09 2.18 1aw5A1 GLU 277 HB3 0.02 -0.08 0.05 -0.04 1.99 1.93 1aw5A1 GLU 277 HG2 0.03 0.35 0.07 -0.04 2.34 2.74 1aw5A1 GLU 277 HG3 0.02 -0.12 0.02 -0.04 2.34 2.22 1aw5A1 ILE 278 H 0.03 0.69 0.15 -0.55 8.25 8.57 1aw5A1 ILE 278 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 1aw5A1 ILE 278 HB 0.03 0.01 0.13 -0.04 1.89 2.02 1aw5A1 ILE 278 HG12 0.02 -0.04 0.04 -0.04 1.49 1.46 1aw5A1 ILE 278 HG13 0.03 0.00 0.07 -0.04 1.21 1.28 1aw5A1 ILE 278 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 1aw5A1 ILE 278 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1aw5A1 CYS 279 H 0.02 0.48 -0.20 -0.55 8.50 8.26 1aw5A1 CYS 279 HA 0.01 0.11 0.65 -0.75 4.58 4.59 1aw5A1 CYS 279 HB2 0.02 0.22 0.06 -0.04 2.97 3.23 1aw5A1 CYS 279 HB3 0.02 -0.04 0.04 -0.04 2.97 2.95 1aw5A1 LYS 280 H 0.02 0.31 -0.61 -0.55 8.42 7.58 1aw5A1 LYS 280 HA 0.02 0.24 0.32 -0.75 4.32 4.14 1aw5A1 LYS 280 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 1aw5A1 LYS 280 HB3 0.01 0.14 0.11 -0.04 1.79 2.01 1aw5A1 LYS 280 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 1aw5A1 LYS 280 HG3 0.01 -0.01 -0.16 -0.04 1.46 1.26 1aw5A1 LYS 280 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.58 1aw5A1 LYS 280 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1aw5A1 LYS 280 HE2 0.01 -0.04 0.06 -0.04 2.99 2.98 1aw5A1 LYS 280 HE3 0.01 0.32 0.09 -0.04 2.99 3.37 1aw5A1 ASP 281 H 0.01 0.06 -0.25 -0.55 8.40 7.67 1aw5A1 ASP 281 HA 0.01 0.18 0.74 -0.75 4.63 4.81 1aw5A1 ASP 281 HB2 0.01 0.01 0.01 -0.04 2.71 2.69 1aw5A1 ASP 281 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 1aw5A1 LEU 282 H 0.02 0.56 -0.43 -0.55 8.37 7.97 1aw5A1 LEU 282 HA 0.04 0.21 0.90 -0.75 4.35 4.75 1aw5A1 LEU 282 HB2 0.02 0.04 -0.10 -0.04 1.64 1.55 1aw5A1 LEU 282 HB3 0.02 0.04 -0.22 -0.04 1.64 1.44 1aw5A1 LEU 282 HG -0.00 -0.13 -0.23 -0.04 1.64 1.24 1aw5A1 LEU 282 HD13 -0.02 -0.03 -0.37 -0.04 0.93 0.46 1aw5A1 LEU 282 HD23 -0.02 0.06 -0.15 -0.04 0.89 0.74 1aw5A1 PRO 283 HA 0.03 0.05 0.46 -0.51 4.44 4.47 1aw5A1 PRO 283 HB2 0.14 -0.09 0.07 -0.04 2.28 2.35 1aw5A1 PRO 283 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1aw5A1 PRO 283 HG2 0.20 0.01 0.08 -0.04 2.03 2.29 1aw5A1 PRO 283 HG3 0.05 0.03 0.06 -0.04 2.03 2.14 1aw5A1 PRO 283 HD2 0.14 0.39 0.36 -0.04 3.68 4.53 1aw5A1 PRO 283 HD3 0.07 0.18 0.19 -0.04 3.65 4.05 1aw5A1 ILE 284 H 0.02 0.17 0.26 -0.55 8.25 8.14 1aw5A1 ILE 284 HA 0.02 0.11 0.79 -0.75 4.18 4.35 1aw5A1 ILE 284 HB 0.02 0.03 0.04 -0.04 1.89 1.94 1aw5A1 ILE 284 HG12 0.02 0.24 -0.06 -0.04 1.49 1.65 1aw5A1 ILE 284 HG13 0.03 -0.01 -0.30 -0.04 1.21 0.89 1aw5A1 ILE 284 HG23 0.02 -0.04 -0.22 -0.04 0.93 0.65 1aw5A1 ILE 284 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.66 1aw5A1 CYS 285 H -0.01 0.52 0.29 -0.55 8.50 8.75 1aw5A1 CYS 285 HA -0.07 0.19 0.98 -0.75 4.58 4.92 1aw5A1 CYS 285 HB2 -0.06 0.05 -0.26 -0.04 2.97 2.66 1aw5A1 CYS 285 HB3 -0.06 0.06 -0.01 -0.04 2.97 2.92 1aw5A1 ALA 286 H -0.17 0.63 0.30 -0.55 8.40 8.61 1aw5A1 ALA 286 HA -0.14 0.18 0.84 -0.75 4.34 4.46 1aw5A1 ALA 286 HB3 -0.64 -0.02 0.04 -0.04 1.41 0.76 1aw5A1 TYR 287 H -0.03 0.39 0.11 -0.55 8.29 8.21 1aw5A1 TYR 287 HA -0.13 0.27 1.21 -0.75 4.56 5.16 1aw5A1 TYR 287 HB2 -0.08 0.07 -0.21 -0.04 3.06 2.79 1aw5A1 TYR 287 HB3 0.03 -0.08 0.13 -0.04 2.98 3.02 1aw5A1 TYR 287 HD2 0.02 -0.02 -0.69 -0.04 7.15 6.42 1aw5A1 TYR 287 HE2 0.22 0.00 -0.18 -0.04 6.85 6.85 1aw5A1 HIS 288 H 0.02 0.66 0.15 -0.55 8.41 8.70 1aw5A1 HIS 288 HA 0.21 -0.14 0.54 -0.75 4.63 4.48 1aw5A1 HIS 288 HB2 0.03 0.07 0.12 -0.04 3.26 3.44 1aw5A1 HIS 288 HB3 0.18 -0.08 0.37 -0.04 3.20 3.63 1aw5A1 HIS 288 HD2 0.53 -0.16 0.03 -0.04 6.97 7.32 1aw5A1 HIS 288 HE1 0.38 0.07 -0.13 -0.04 7.75 8.03 1aw5A1 VAL 289 H 0.21 0.08 0.35 -0.55 8.24 8.33 1aw5A1 VAL 289 HA 0.31 0.18 0.43 -0.75 4.13 4.30 1aw5A1 VAL 289 HB 0.06 0.02 0.14 -0.04 2.12 2.29 1aw5A1 VAL 289 HG13 -0.08 0.08 0.05 -0.04 0.97 0.98 1aw5A1 VAL 289 HG23 -0.07 -0.06 0.06 -0.04 0.95 0.83 1aw5A1 SER 290 H 0.28 0.23 0.19 -0.55 8.46 8.62 1aw5A1 SER 290 HA 0.11 0.03 0.39 -0.75 4.49 4.26 1aw5A1 SER 290 HB2 -0.06 0.02 0.02 -0.04 3.95 3.89 1aw5A1 SER 290 HB3 -0.01 0.03 0.14 -0.04 3.93 4.06 1aw5A1 GLY 291 H 0.03 0.31 -0.08 -0.55 8.43 8.15 1aw5A1 GLY 291 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1aw5A1 GLY 291 HA3 -0.04 0.19 0.23 -0.51 4.01 3.88 1aw5A1 GLU 292 H 0.03 0.17 -0.28 -0.55 8.60 7.97 1aw5A1 GLU 292 HA 0.13 0.10 0.46 -0.75 4.29 4.22 1aw5A1 GLU 292 HB2 -0.07 0.10 0.15 -0.04 2.09 2.23 1aw5A1 GLU 292 HB3 0.24 0.01 0.00 -0.04 1.99 2.21 1aw5A1 GLU 292 HG2 0.30 0.08 0.03 -0.04 2.34 2.70 1aw5A1 GLU 292 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1aw5A1 TYR 293 H 0.05 0.54 -0.08 -0.55 8.29 8.25 1aw5A1 TYR 293 HA 0.21 -0.01 0.34 -0.75 4.56 4.35 1aw5A1 TYR 293 HB2 0.17 -0.04 -0.01 -0.04 3.06 3.14 1aw5A1 TYR 293 HB3 0.08 0.11 0.11 -0.04 2.98 3.25 1aw5A1 TYR 293 HD2 0.20 0.01 -0.07 -0.04 7.15 7.24 1aw5A1 TYR 293 HE2 0.19 -0.13 -0.05 -0.04 6.85 6.82 1aw5A1 ALA 294 H 0.12 0.63 -0.22 -0.55 8.40 8.38 1aw5A1 ALA 294 HA -0.14 -0.03 0.21 -0.75 4.34 3.63 1aw5A1 ALA 294 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 1aw5A1 LEU 296 HA 0.07 -0.08 0.24 -0.75 4.35 3.82 1aw5A1 LEU 296 HB2 0.12 0.15 0.14 -0.04 1.64 2.01 1aw5A1 LEU 296 HB3 0.05 -0.09 -0.10 -0.04 1.64 1.46 1aw5A1 LEU 296 HG 0.32 0.18 -0.00 -0.04 1.64 2.10 1aw5A1 LEU 296 HD13 0.33 -0.03 -0.12 -0.04 0.93 1.07 1aw5A1 LEU 296 HD23 0.16 -0.02 0.00 -0.04 0.89 0.99 1aw5A1 HIS 297 H 0.01 0.57 -0.52 -0.55 8.41 7.92 1aw5A1 HIS 297 HA -0.03 -0.03 0.44 -0.75 4.63 4.26 1aw5A1 HIS 297 HB2 -0.24 0.10 0.07 -0.04 3.26 3.15 1aw5A1 HIS 297 HB3 -0.11 0.01 0.02 -0.04 3.20 3.08 1aw5A1 HIS 297 HD2 -1.32 0.00 -0.16 -0.04 6.97 5.45 1aw5A1 HIS 297 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.72 1aw5A1 ALA 298 H 0.05 0.44 0.24 -0.55 8.40 8.59 1aw5A1 ALA 298 HA 0.03 0.06 0.46 -0.75 4.34 4.14 1aw5A1 ALA 298 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1aw5A1 ALA 299 H 0.04 0.19 -0.16 -0.55 8.40 7.92 1aw5A1 ALA 299 HA 0.02 0.06 0.32 -0.75 4.34 3.99 1aw5A1 ALA 299 HB3 0.03 0.04 -0.01 -0.04 1.41 1.43 1aw5A1 ALA 300 H 0.02 0.39 -0.47 -0.55 8.40 7.79 1aw5A1 ALA 300 HA 0.00 0.28 0.53 -0.75 4.34 4.40 1aw5A1 ALA 300 HB3 0.00 0.05 0.20 -0.04 1.41 1.63 1aw5A1 GLU 301 H 0.04 0.65 0.09 -0.55 8.60 8.84 1aw5A1 GLU 301 HA 0.03 0.01 0.50 -0.75 4.29 4.07 1aw5A1 GLU 301 HB2 0.03 -0.05 0.14 -0.04 2.09 2.17 1aw5A1 GLU 301 HB3 0.05 -0.04 0.17 -0.04 1.99 2.13 1aw5A1 GLU 301 HG2 0.04 0.19 0.28 -0.04 2.34 2.81 1aw5A1 GLU 301 HG3 0.02 0.06 0.06 -0.04 2.34 2.45 1aw5A1 LYS 302 H 0.02 0.36 -0.38 -0.55 8.42 7.87 1aw5A1 LYS 302 HA 0.01 0.11 0.67 -0.75 4.32 4.35 1aw5A1 LYS 302 HB2 0.01 -0.02 0.05 -0.04 1.87 1.88 1aw5A1 LYS 302 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1aw5A1 LYS 302 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1aw5A1 LYS 302 HG3 0.01 0.03 0.19 -0.04 1.46 1.65 1aw5A1 LYS 302 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1aw5A1 LYS 302 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1aw5A1 LYS 302 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1aw5A1 LYS 302 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1aw5A1 GLY 303 H 0.01 0.44 -0.59 -0.55 8.43 7.75 1aw5A1 GLY 303 HA2 0.00 0.11 0.38 -0.51 4.01 3.99 1aw5A1 GLY 303 HA3 0.00 -0.02 0.37 -0.51 4.01 3.85 1aw5A1 VAL 304 H 0.01 0.74 0.01 -0.55 8.24 8.44 1aw5A1 VAL 304 HA 0.00 0.10 0.55 -0.75 4.13 4.02 1aw5A1 VAL 304 HB 0.01 0.01 0.09 -0.04 2.12 2.19 1aw5A1 VAL 304 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 1aw5A1 VAL 304 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 1aw5A1 VAL 305 H 0.00 0.32 -0.11 -0.55 8.24 7.90 1aw5A1 VAL 305 HA -0.01 0.15 0.43 -0.75 4.13 3.94 1aw5A1 VAL 305 HB -0.01 -0.07 0.02 -0.04 2.12 2.01 1aw5A1 VAL 305 HG13 0.00 0.02 -0.34 -0.04 0.97 0.61 1aw5A1 VAL 305 HG23 0.00 -0.04 -0.43 -0.04 0.95 0.45 1aw5A1 ASP 306 H -0.03 0.19 0.07 -0.55 8.40 8.08 1aw5A1 ASP 306 HA -0.03 0.20 0.77 -0.75 4.63 4.82 1aw5A1 ASP 306 HB2 -0.05 0.14 0.07 -0.04 2.71 2.83 1aw5A1 ASP 306 HB3 -0.07 -0.03 0.20 -0.04 2.70 2.77 1aw5A1 LEU 307 H -0.02 0.31 0.15 -0.55 8.37 8.26 1aw5A1 LEU 307 HA -0.03 0.10 0.30 -0.75 4.35 3.97 1aw5A1 LEU 307 HB2 -0.04 0.10 0.13 -0.04 1.64 1.79 1aw5A1 LEU 307 HB3 0.02 -0.03 0.12 -0.04 1.64 1.71 1aw5A1 LEU 307 HG 0.07 -0.04 -0.25 -0.04 1.64 1.37 1aw5A1 LEU 307 HD13 -0.29 0.01 -0.13 -0.04 0.93 0.48 1aw5A1 LEU 307 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1aw5A1 LYS 308 H -0.13 0.15 -0.12 -0.55 8.42 7.77 1aw5A1 LYS 308 HA -0.78 0.09 0.41 -0.75 4.32 3.28 1aw5A1 LYS 308 HB2 -0.69 0.05 0.07 -0.04 1.87 1.25 1aw5A1 LYS 308 HB3 -0.37 -0.04 0.03 -0.04 1.79 1.38 1aw5A1 LYS 308 HG2 -0.57 0.02 -0.30 -0.04 1.46 0.56 1aw5A1 LYS 308 HG3 -1.23 -0.01 0.00 -0.04 1.46 0.19 1aw5A1 LYS 308 HD2 -1.48 0.01 -0.01 -0.04 1.69 0.16 1aw5A1 LYS 308 HD3 -0.51 0.00 -0.03 -0.04 1.68 1.10 1aw5A1 LYS 308 HE2 -0.59 0.01 -0.05 -0.04 2.99 2.32 1aw5A1 LYS 308 HE3 -0.84 -0.00 -0.03 -0.04 2.99 2.08 1aw5A1 THR 309 H -0.16 0.13 -0.30 -0.55 8.28 7.41 1aw5A1 THR 309 HA -0.12 0.11 0.57 -0.75 4.39 4.20 1aw5A1 THR 309 HB -0.08 0.08 0.19 -0.04 4.32 4.47 1aw5A1 THR 309 HG23 -0.07 0.01 -0.05 -0.04 1.22 1.07 1aw5A1 ILE 310 H -0.05 0.60 0.00 -0.55 8.25 8.26 1aw5A1 ILE 310 HA -0.00 0.07 0.53 -0.75 4.18 4.02 1aw5A1 ILE 310 HB -0.01 -0.03 -0.05 -0.04 1.89 1.76 1aw5A1 ILE 310 HG12 0.03 0.03 -0.04 -0.04 1.49 1.46 1aw5A1 ILE 310 HG13 0.05 -0.03 0.05 -0.04 1.21 1.23 1aw5A1 ILE 310 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 1aw5A1 ILE 310 HD13 -0.00 0.00 0.02 -0.04 0.88 0.85 1aw5A1 ALA 311 H -0.04 0.39 -0.33 -0.55 8.40 7.88 1aw5A1 ALA 311 HA 0.01 0.04 0.56 -0.75 4.34 4.20 1aw5A1 ALA 311 HB3 -0.05 0.01 0.05 -0.04 1.41 1.39 1aw5A1 PHE 312 H 0.11 0.40 -0.15 -0.55 8.34 8.14 1aw5A1 PHE 312 HA 0.23 0.08 0.44 -0.75 4.62 4.61 1aw5A1 PHE 312 HB2 -0.14 0.12 0.21 -0.04 3.15 3.30 1aw5A1 PHE 312 HB3 -0.03 0.01 -0.04 -0.04 3.06 2.96 1aw5A1 PHE 312 HD2 -0.22 0.21 0.07 -0.04 7.28 7.29 1aw5A1 PHE 312 HE2 -0.37 -0.00 -0.04 -0.04 7.38 6.92 1aw5A1 PHE 312 HZ 0.18 0.01 -0.15 -0.04 7.32 7.32 1aw5A1 GLU 313 H 0.08 0.37 -0.18 -0.55 8.60 8.33 1aw5A1 GLU 313 HA 0.03 0.09 0.36 -0.75 4.29 4.01 1aw5A1 GLU 313 HB2 0.00 0.20 0.17 -0.04 2.09 2.42 1aw5A1 GLU 313 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1aw5A1 GLU 313 HG2 -0.03 -0.02 -0.09 -0.04 2.34 2.16 1aw5A1 GLU 313 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1aw5A1 SER 314 H 0.00 0.40 -0.26 -0.55 8.46 8.06 1aw5A1 SER 314 HA -0.17 0.02 0.39 -0.75 4.49 3.97 1aw5A1 SER 314 HB2 -0.00 -0.13 0.07 -0.04 3.95 3.85 1aw5A1 SER 314 HB3 0.04 0.23 0.19 -0.04 3.93 4.35 1aw5A1 HIS 315 H 0.10 0.61 -0.17 -0.55 8.41 8.40 1aw5A1 HIS 315 HA -0.94 -0.04 0.45 -0.75 4.63 3.34 1aw5A1 HIS 315 HB2 -0.13 0.15 0.11 -0.04 3.26 3.35 1aw5A1 HIS 315 HB3 -0.28 0.00 0.02 -0.04 3.20 2.90 1aw5A1 HIS 315 HD2 -0.54 0.06 -0.09 -0.04 6.97 6.37 1aw5A1 HIS 315 HE1 -0.75 -0.06 -0.02 -0.04 7.75 6.87 1aw5A1 GLN 316 H -0.05 0.52 -0.38 -0.55 8.47 8.02 1aw5A1 GLN 316 HA 0.01 0.11 0.63 -0.75 4.36 4.36 1aw5A1 GLN 316 HB2 0.05 0.22 0.16 -0.04 2.15 2.53 1aw5A1 GLN 316 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1aw5A1 GLN 316 HG2 0.11 -0.04 -0.01 -0.04 2.40 2.42 1aw5A1 GLN 316 HG3 0.14 -0.03 0.01 -0.04 2.39 2.47 1aw5A1 GLN 316 HE21 0.07 0.14 0.16 -0.04 6.97 7.30 1aw5A1 GLN 316 HE22 0.11 -0.07 0.08 -0.04 7.69 7.77 1aw5A1 GLY 317 H -0.21 0.31 -0.35 -0.55 8.43 7.64 1aw5A1 GLY 317 HA2 -0.05 0.05 0.39 -0.51 4.01 3.88 1aw5A1 GLY 317 HA3 -0.16 0.09 0.29 -0.51 4.01 3.73 1aw5A1 PHE 318 H -0.37 0.27 -0.30 -0.55 8.34 7.39 1aw5A1 PHE 318 HA -0.00 0.01 0.36 -0.75 4.62 4.23 1aw5A1 PHE 318 HB2 -0.08 0.23 0.01 -0.04 3.15 3.27 1aw5A1 PHE 318 HB3 -0.05 -0.02 -0.07 -0.04 3.06 2.88 1aw5A1 PHE 318 HD2 -0.16 0.08 -0.10 -0.04 7.28 7.06 1aw5A1 PHE 318 HE2 -0.53 -0.11 -0.16 -0.04 7.38 6.54 1aw5A1 PHE 318 HZ -0.02 -0.13 -0.10 -0.04 7.32 7.03 1aw5A1 LEU 319 H 0.08 0.21 -0.37 -0.55 8.37 7.73 1aw5A1 LEU 319 HA 0.06 0.43 0.40 -0.75 4.35 4.49 1aw5A1 LEU 319 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 1aw5A1 LEU 319 HB3 0.03 0.08 -0.10 -0.04 1.64 1.61 1aw5A1 LEU 319 HG 0.03 0.17 -0.09 -0.04 1.64 1.71 1aw5A1 LEU 319 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1aw5A1 LEU 319 HD23 0.02 -0.01 -0.39 -0.04 0.89 0.48 1aw5A1 ARG 320 H 0.03 0.39 -0.15 -0.55 8.46 8.18 1aw5A1 ARG 320 HA 0.02 0.04 0.49 -0.75 4.34 4.14 1aw5A1 ARG 320 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 1aw5A1 ARG 320 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 1aw5A1 ARG 320 HG2 0.01 0.02 -0.24 -0.04 1.67 1.42 1aw5A1 ARG 320 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 1aw5A1 ARG 320 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1aw5A1 ARG 320 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1aw5A1 ALA 321 H 0.06 0.39 -0.32 -0.55 8.40 7.98 1aw5A1 ALA 321 HA 0.04 0.01 0.41 -0.75 4.34 4.03 1aw5A1 ALA 321 HB3 0.08 -0.02 0.10 -0.04 1.41 1.53 1aw5A1 GLY 322 H 0.05 0.17 -0.77 -0.55 8.43 7.33 1aw5A1 GLY 322 HA2 0.03 0.06 0.15 -0.51 4.01 3.73 1aw5A1 GLY 322 HA3 0.04 0.17 0.86 -0.51 4.01 4.56 1aw5A1 ALA 323 H 0.06 0.63 0.09 -0.55 8.40 8.63 1aw5A1 ALA 323 HA 0.01 0.10 0.59 -0.75 4.34 4.29 1aw5A1 ALA 323 HB3 0.02 -0.05 -0.16 -0.04 1.41 1.18 1aw5A1 ARG 324 H -0.01 0.38 0.25 -0.55 8.46 8.54 1aw5A1 ARG 324 HA -0.01 0.21 0.92 -0.75 4.34 4.70 1aw5A1 ARG 324 HB2 -0.02 -0.02 0.17 -0.04 1.90 1.98 1aw5A1 ARG 324 HB3 -0.01 0.06 -0.03 -0.04 1.80 1.78 1aw5A1 ARG 324 HG2 -0.00 0.05 0.06 -0.04 1.67 1.74 1aw5A1 ARG 324 HG3 -0.02 0.03 0.04 -0.04 1.67 1.69 1aw5A1 ARG 324 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1aw5A1 ARG 324 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1aw5A1 LEU 325 H -0.04 0.15 0.07 -0.55 8.37 8.00 1aw5A1 LEU 325 HA -0.08 0.23 0.60 -0.75 4.35 4.35 1aw5A1 LEU 325 HB2 -0.09 -0.09 -0.03 -0.04 1.64 1.40 1aw5A1 LEU 325 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.44 1aw5A1 LEU 325 HG -0.07 -0.06 -0.49 -0.04 1.64 0.98 1aw5A1 LEU 325 HD13 -0.12 -0.01 -0.22 -0.04 0.93 0.54 1aw5A1 LEU 325 HD23 -0.13 0.08 0.01 -0.04 0.89 0.82 1aw5A1 ILE 326 H -0.11 0.34 0.08 -0.55 8.25 8.00 1aw5A1 ILE 326 HA -0.20 0.19 1.13 -0.75 4.18 4.54 1aw5A1 ILE 326 HB -0.11 0.01 0.04 -0.04 1.89 1.79 1aw5A1 ILE 326 HG12 -0.01 0.02 -0.32 -0.04 1.49 1.14 1aw5A1 ILE 326 HG13 -0.05 0.00 -0.57 -0.04 1.21 0.55 1aw5A1 ILE 326 HG23 -0.25 -0.04 -0.25 -0.04 0.93 0.35 1aw5A1 ILE 326 HD13 0.02 0.01 -0.09 -0.04 0.88 0.77 1aw5A1 ILE 327 H -0.28 0.72 0.26 -0.55 8.25 8.41 1aw5A1 ILE 327 HA -0.25 0.29 0.84 -0.75 4.18 4.31 1aw5A1 ILE 327 HB -0.87 -0.09 0.18 -0.04 1.89 1.07 1aw5A1 ILE 327 HG12 -0.25 0.04 -0.15 -0.04 1.49 1.09 1aw5A1 ILE 327 HG13 -0.25 -0.02 -0.22 -0.04 1.21 0.69 1aw5A1 ILE 327 HG23 -0.73 0.01 -0.15 -0.04 0.93 0.02 1aw5A1 ILE 327 HD13 -0.27 -0.01 -0.19 -0.04 0.88 0.37 1aw5A1 THR 328 H -0.11 0.56 0.33 -0.55 8.28 8.50 1aw5A1 THR 328 HA -0.02 0.21 0.80 -0.75 4.39 4.63 1aw5A1 THR 328 HB 0.11 0.06 -0.19 -0.04 4.32 4.25 1aw5A1 THR 328 HG23 0.10 0.04 -0.13 -0.04 1.22 1.19 1aw5A1 TYR 329 H 0.17 0.22 0.17 -0.55 8.29 8.30 1aw5A1 TYR 329 HA 0.22 0.21 0.66 -0.75 4.56 4.90 1aw5A1 TYR 329 HB2 -0.95 -0.00 0.06 -0.04 3.06 2.13 1aw5A1 TYR 329 HB3 -0.62 -0.02 0.15 -0.04 2.98 2.45 1aw5A1 TYR 329 HD2 -0.04 0.05 0.02 -0.04 7.15 7.13 1aw5A1 TYR 329 HE2 0.26 -0.05 -0.04 -0.04 6.85 6.98 1aw5A1 LEU 330 H 0.34 0.05 -0.34 -0.55 8.37 7.88 1aw5A1 LEU 330 HA 0.21 0.18 0.72 -0.75 4.35 4.71 1aw5A1 LEU 330 HB2 0.52 0.01 0.02 -0.04 1.64 2.15 1aw5A1 LEU 330 HB3 0.30 -0.00 0.11 -0.04 1.64 2.00 1aw5A1 LEU 330 HG 0.70 -0.03 -0.15 -0.04 1.64 2.12 1aw5A1 LEU 330 HD13 0.34 0.01 -0.03 -0.04 0.93 1.21 1aw5A1 LEU 330 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1aw5A1 ALA 331 H 0.14 0.23 -0.37 -0.55 8.40 7.85 1aw5A1 ALA 331 HA 0.06 0.07 0.31 -0.75 4.34 4.02 1aw5A1 ALA 331 HB3 -0.14 0.06 -0.03 -0.04 1.41 1.25 1aw5A1 PRO 332 HA -0.34 0.13 0.33 -0.51 4.44 4.04 1aw5A1 PRO 332 HB2 -0.20 -0.04 -0.01 -0.04 2.28 1.99 1aw5A1 PRO 332 HB3 -0.26 0.08 0.03 -0.04 2.02 1.82 1aw5A1 PRO 332 HG2 -0.08 0.09 0.03 -0.04 2.03 2.03 1aw5A1 PRO 332 HG3 -0.73 0.08 0.04 -0.04 2.03 1.38 1aw5A1 PRO 332 HD2 -0.08 0.02 -0.33 -0.04 3.68 3.25 1aw5A1 PRO 332 HD3 -0.74 0.10 -0.00 -0.04 3.65 2.98 1aw5A1 GLU 333 H -0.29 0.09 -0.36 -0.55 8.60 7.50 1aw5A1 GLU 333 HA -0.70 0.06 0.38 -0.75 4.29 3.28 1aw5A1 GLU 333 HB2 -0.64 0.07 0.10 -0.04 2.09 1.58 1aw5A1 GLU 333 HB3 -2.44 -0.03 -0.04 -0.04 1.99 -0.55 1aw5A1 GLU 333 HG2 -0.50 -0.03 -0.00 -0.04 2.34 1.77 1aw5A1 GLU 333 HG3 -0.42 0.03 -0.00 -0.04 2.34 1.91 1aw5A1 PHE 334 H -0.27 0.62 0.02 -0.55 8.34 8.16 1aw5A1 PHE 334 HA -0.02 -0.08 0.38 -0.75 4.62 4.15 1aw5A1 PHE 334 HB2 -0.12 0.06 0.09 -0.04 3.15 3.14 1aw5A1 PHE 334 HB3 -0.05 0.09 -0.09 -0.04 3.06 2.96 1aw5A1 PHE 334 HD2 -0.10 0.06 -0.11 -0.04 7.28 7.10 1aw5A1 PHE 334 HE2 -0.97 -0.04 -0.08 -0.04 7.38 6.24 1aw5A1 PHE 334 HZ -0.67 0.12 -0.34 -0.04 7.32 6.38 1aw5A1 LEU 335 H -0.11 0.67 -0.37 -0.55 8.37 8.01 1aw5A1 LEU 335 HA 0.00 0.04 0.36 -0.75 4.35 4.01 1aw5A1 LEU 335 HB2 -0.15 0.16 0.09 -0.04 1.64 1.70 1aw5A1 LEU 335 HB3 -0.09 0.06 0.03 -0.04 1.64 1.59 1aw5A1 LEU 335 HG -0.09 -0.03 -0.08 -0.04 1.64 1.40 1aw5A1 LEU 335 HD13 -0.15 -0.03 -0.13 -0.04 0.93 0.58 1aw5A1 LEU 335 HD23 -0.04 0.06 -0.20 -0.04 0.89 0.67 1aw5A1 ASP 336 H -0.24 0.40 -0.54 -0.55 8.40 7.47 1aw5A1 ASP 336 HA -0.05 0.11 0.65 -0.75 4.63 4.59 1aw5A1 ASP 336 HB2 -0.49 0.37 0.35 -0.04 2.71 2.90 1aw5A1 ASP 336 HB3 -0.19 -0.12 0.03 -0.04 2.70 2.38 1aw5A1 TRP 337 H -0.22 0.50 0.18 -0.55 7.97 7.88 1aw5A1 TRP 337 HA 0.06 -0.02 0.38 -0.75 4.62 4.29 1aw5A1 TRP 337 HB2 0.01 0.03 0.09 -0.04 3.23 3.32 1aw5A1 TRP 337 HB3 0.42 -0.02 -0.01 -0.04 3.23 3.58 1aw5A1 TRP 337 HD1 0.01 0.01 -0.03 -0.04 7.22 7.17 1aw5A1 TRP 337 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.10 1aw5A1 TRP 337 HE3 -1.42 0.06 -0.09 -0.04 7.59 6.09 1aw5A1 TRP 337 HZ2 -0.07 -0.02 -0.03 -0.04 7.44 7.28 1aw5A1 TRP 337 HZ3 -0.90 -0.01 -0.06 -0.04 7.13 6.12 1aw5A1 TRP 337 HH2 -0.18 -0.03 -0.12 -0.04 7.19 6.82 1aw5A1 LEU 338 H 0.27 0.77 -0.12 -0.55 8.37 8.75 1aw5A1 LEU 338 HA 0.28 0.01 0.44 -0.75 4.35 4.32 1aw5A1 LEU 338 HB2 0.14 0.10 -0.05 -0.04 1.64 1.79 1aw5A1 LEU 338 HB3 0.14 -0.03 0.01 -0.04 1.64 1.73 1aw5A1 LEU 338 HG 0.39 -0.00 0.02 -0.04 1.64 2.01 1aw5A1 LEU 338 HD13 0.11 -0.02 -0.31 -0.04 0.93 0.67 1aw5A1 LEU 338 HD23 0.33 0.00 -0.07 -0.04 0.89 1.11 1aw5A1 ASP 339 H 0.13 0.34 -0.66 -0.55 8.40 7.67 1aw5A1 ASP 339 HA 0.06 0.03 0.42 -0.75 4.63 4.39 1aw5A1 ASP 339 HB2 0.06 0.48 0.25 -0.04 2.71 3.47 1aw5A1 ASP 339 HB3 0.05 -0.13 -0.01 -0.04 2.70 2.57 1aw5A1 GLU 340 H 0.14 0.25 -0.32 -0.55 8.60 8.12 1aw5A1 GLU 340 HA 0.05 0.05 0.27 -0.75 4.29 3.91 1aw5A1 GLU 340 HB2 0.09 0.13 0.11 -0.04 2.09 2.38 1aw5A1 GLU 340 HB3 0.04 -0.09 0.05 -0.04 1.99 1.95 1aw5A1 GLU 340 HG2 0.08 -0.04 -0.05 -0.04 2.34 2.30 1aw5A1 GLU 340 HG3 0.14 0.18 0.01 -0.04 2.34 2.63