============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 6 1.000 46.145 11.495 37.294 -99.200 -91.000 HIS 8 0.900 54.735 6.954 32.187 -99.200 -91.000 PHE 15 1.000 41.425 7.827 30.075 -99.200 -91.000 TYR 27 0.840 45.928 14.842 51.832 -99.200 -91.000 TYR 28 0.840 47.815 8.721 46.001 -99.200 -91.000 HIS 35 0.900 36.175 23.266 56.954 -99.200 -91.000 TYR 52 0.840 51.395 20.390 37.884 -99.200 -91.000 PHE 54 1.000 43.103 23.735 43.435 -99.200 -91.000 TYR 60 0.840 38.639 27.144 49.848 -99.200 -91.000 PHE 67 1.000 49.098 22.277 42.849 -99.200 -91.000 PHE 71 1.000 44.511 31.339 44.485 -99.200 -91.000 TRP 72 1.040 36.650 30.840 41.422 -99.200 -91.000 TRP6 72 1.020 34.406 31.223 42.054 -99.200 -91.000 HIS 73 0.900 39.140 37.855 43.523 -99.200 -91.000 TYR 79 0.840 31.191 26.416 35.977 -99.200 -91.000 TRP 106 1.040 31.011 22.481 40.951 -99.200 -91.000 TRP6 106 1.020 32.946 22.116 42.258 -99.200 -91.000 PHE 116 1.000 35.979 18.804 27.473 -99.200 -91.000 PHE 118 1.000 32.966 15.001 30.354 -99.200 -91.000 HIS 142 0.900 49.370 7.526 65.945 -99.200 -91.000 PHE 151 1.000 37.853 -4.509 72.049 -99.200 -91.000 TRP 157 1.040 33.983 3.820 78.579 -99.200 -91.000 TRP6 157 1.020 33.627 4.439 76.332 -99.200 -91.000 PHE 184 1.000 33.248 3.449 60.051 -99.200 -91.000 HIS 198 0.900 24.441 -2.386 54.898 -99.200 -91.000 HIS 199 0.900 20.607 -1.396 64.486 -99.200 -91.000 TYR 216 0.840 35.882 1.377 67.249 -99.200 -91.000 TRP 220 1.040 48.178 9.862 62.664 -99.200 -91.000 TRP6 220 1.020 47.872 10.744 64.843 -99.200 -91.000 TYR 223 0.840 47.134 7.891 54.058 -99.200 -91.000 TYR 244 0.840 33.760 -13.943 69.228 -99.200 -91.000 PHE 255 1.000 46.995 -12.206 59.453 -99.200 -91.000 TYR 280 0.840 26.040 -21.418 62.386 -99.200 -91.000 TYR 283 0.840 21.638 -18.526 59.111 -99.200 -91.000 PHE 284 1.000 30.814 -14.242 55.076 -99.200 -91.000 HIS 286 0.900 29.629 -8.904 55.479 -99.200 -91.000 HIS 290 0.900 36.116 -2.009 53.571 -99.200 -91.000 HIS 297 0.900 33.349 1.184 52.691 -99.200 -91.000 TYR 301 0.840 35.769 -2.544 46.764 -99.200 -91.000 PHE 316 1.000 43.863 -7.201 51.907 -99.200 -91.000 TYR 323 0.840 26.349 -9.972 59.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wn1A1 MET 1 HA -0.01 -0.00 0.23 -0.75 4.52 3.98 1wn1A1 MET 1 HB2 -0.02 0.03 0.07 -0.04 2.15 2.20 1wn1A1 MET 1 HB3 -0.04 -0.04 0.08 -0.04 2.03 1.99 1wn1A1 MET 1 HG2 -0.01 -0.01 -0.26 -0.04 2.63 2.31 1wn1A1 MET 1 HG3 -0.01 0.00 0.00 -0.04 2.56 2.52 1wn1A1 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1wn1A1 ARG 2 H -0.10 0.25 0.13 -0.55 8.46 8.20 1wn1A1 ARG 2 HA -0.02 0.03 0.39 -0.75 4.34 3.99 1wn1A1 ARG 2 HB2 -0.25 0.12 0.22 -0.04 1.90 1.95 1wn1A1 ARG 2 HB3 -0.29 -0.03 -0.01 -0.04 1.80 1.42 1wn1A1 ARG 2 HG2 -0.26 -0.03 0.04 -0.04 1.67 1.39 1wn1A1 ARG 2 HG3 -0.21 -0.04 0.11 -0.04 1.67 1.49 1wn1A1 ARG 2 HD2 -0.57 0.21 0.12 -0.04 3.22 2.94 1wn1A1 ARG 2 HD3 -1.86 -0.05 -0.02 -0.04 3.22 1.24 1wn1A1 LEU 3 H -0.08 0.27 -0.00 -0.55 8.37 8.02 1wn1A1 LEU 3 HA 0.03 0.01 0.41 -0.75 4.35 4.04 1wn1A1 LEU 3 HB2 -0.13 0.22 0.14 -0.04 1.64 1.83 1wn1A1 LEU 3 HB3 -0.10 0.01 0.08 -0.04 1.64 1.59 1wn1A1 LEU 3 HG -0.25 0.02 -0.18 -0.04 1.64 1.19 1wn1A1 LEU 3 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.76 1wn1A1 LEU 3 HD23 -0.66 0.02 -0.05 -0.04 0.89 0.15 1wn1A1 GLU 4 H 0.01 0.18 -0.34 -0.55 8.60 7.91 1wn1A1 GLU 4 HA 0.07 0.09 0.47 -0.75 4.29 4.16 1wn1A1 GLU 4 HB2 0.03 0.02 -0.04 -0.04 2.09 2.06 1wn1A1 GLU 4 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 1wn1A1 GLU 4 HG2 0.01 0.16 0.08 -0.04 2.34 2.54 1wn1A1 GLU 4 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1wn1A1 LYS 5 H 0.06 0.56 -0.07 -0.55 8.42 8.42 1wn1A1 LYS 5 HA 0.09 0.04 0.50 -0.75 4.32 4.19 1wn1A1 LYS 5 HB2 0.10 0.09 0.15 -0.04 1.87 2.17 1wn1A1 LYS 5 HB3 0.10 -0.04 0.02 -0.04 1.79 1.82 1wn1A1 LYS 5 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 1wn1A1 LYS 5 HG3 0.03 0.20 0.01 -0.04 1.46 1.65 1wn1A1 LYS 5 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.60 1wn1A1 LYS 5 HD3 0.06 -0.00 -0.01 -0.04 1.68 1.68 1wn1A1 LYS 5 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1wn1A1 LYS 5 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1wn1A1 PHE 6 H 0.22 0.62 -0.14 -0.55 8.34 8.49 1wn1A1 PHE 6 HA 0.06 -0.02 0.40 -0.75 4.62 4.31 1wn1A1 PHE 6 HB2 0.05 -0.02 0.05 -0.04 3.15 3.19 1wn1A1 PHE 6 HB3 0.01 0.18 0.17 -0.04 3.06 3.37 1wn1A1 PHE 6 HD2 0.02 0.05 -0.11 -0.04 7.28 7.20 1wn1A1 PHE 6 HE2 -0.01 -0.03 -0.13 -0.04 7.38 7.17 1wn1A1 PHE 6 HZ -0.03 -0.06 -0.13 -0.04 7.32 7.06 1wn1A1 ILE 7 H 0.16 0.67 -0.07 -0.55 8.25 8.47 1wn1A1 ILE 7 HA -0.12 -0.01 0.34 -0.75 4.18 3.64 1wn1A1 ILE 7 HB 0.09 0.04 0.19 -0.04 1.89 2.16 1wn1A1 ILE 7 HG12 0.13 0.03 -0.04 -0.04 1.49 1.57 1wn1A1 ILE 7 HG13 0.18 0.04 0.03 -0.04 1.21 1.42 1wn1A1 ILE 7 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 1wn1A1 ILE 7 HD13 0.13 -0.04 -0.11 -0.04 0.88 0.82 1wn1A1 HIS 8 H 0.13 0.56 -0.25 -0.55 8.41 8.31 1wn1A1 HIS 8 HA -0.00 0.04 0.42 -0.75 4.63 4.33 1wn1A1 HIS 8 HB2 0.02 0.04 0.14 -0.04 3.26 3.42 1wn1A1 HIS 8 HB3 0.01 0.11 0.19 -0.04 3.20 3.47 1wn1A1 HIS 8 HD2 0.02 0.01 -0.11 -0.04 6.97 6.84 1wn1A1 HIS 8 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1wn1A1 LEU 9 H 0.03 0.57 -0.18 -0.55 8.37 8.25 1wn1A1 LEU 9 HA -0.07 -0.04 0.43 -0.75 4.35 3.93 1wn1A1 LEU 9 HB2 0.06 0.12 0.14 -0.04 1.64 1.92 1wn1A1 LEU 9 HB3 -0.10 0.07 0.11 -0.04 1.64 1.69 1wn1A1 LEU 9 HG 0.01 -0.05 -0.09 -0.04 1.64 1.47 1wn1A1 LEU 9 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 1wn1A1 LEU 9 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1wn1A1 LEU 10 H -0.29 0.67 -0.18 -0.55 8.37 8.02 1wn1A1 LEU 10 HA -0.09 -0.10 0.31 -0.75 4.35 3.71 1wn1A1 LEU 10 HB2 -0.23 0.25 0.14 -0.04 1.64 1.76 1wn1A1 LEU 10 HB3 -0.07 0.06 -0.17 -0.04 1.64 1.42 1wn1A1 LEU 10 HG -1.06 -0.01 -0.14 -0.04 1.64 0.38 1wn1A1 LEU 10 HD13 -0.06 -0.02 -0.33 -0.04 0.93 0.48 1wn1A1 LEU 10 HD23 -0.10 -0.04 -0.16 -0.04 0.89 0.55 1wn1A1 GLY 11 H -0.11 0.41 -0.26 -0.55 8.43 7.92 1wn1A1 GLY 11 HA2 -0.04 0.11 0.49 -0.51 4.01 4.06 1wn1A1 GLY 11 HA3 -0.09 0.06 0.33 -0.51 4.01 3.80 1wn1A1 GLU 12 H -0.21 0.49 0.06 -0.55 8.60 8.39 1wn1A1 GLU 12 HA -0.10 0.00 0.42 -0.75 4.29 3.85 1wn1A1 GLU 12 HB2 -0.30 0.06 0.15 -0.04 2.09 1.96 1wn1A1 GLU 12 HB3 -0.09 0.02 0.14 -0.04 1.99 2.02 1wn1A1 GLU 12 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.21 1wn1A1 GLU 12 HG3 -0.06 -0.03 0.06 -0.04 2.34 2.28 1wn1A1 ARG 13 H -0.02 0.61 -0.17 -0.55 8.46 8.33 1wn1A1 ARG 13 HA -0.01 0.05 0.45 -0.75 4.34 4.07 1wn1A1 ARG 13 HB2 0.22 0.10 0.04 -0.04 1.90 2.22 1wn1A1 ARG 13 HB3 0.23 -0.09 0.10 -0.04 1.80 2.00 1wn1A1 ARG 13 HG2 0.03 0.02 0.04 -0.04 1.67 1.73 1wn1A1 ARG 13 HG3 0.10 -0.08 -0.00 -0.04 1.67 1.64 1wn1A1 ARG 13 HD2 0.09 -0.03 0.02 -0.04 3.22 3.26 1wn1A1 ARG 13 HD3 0.03 0.04 -0.04 -0.04 3.22 3.21 1wn1A1 GLY 14 H -0.07 0.41 -0.51 -0.55 8.43 7.71 1wn1A1 GLY 14 HA2 -0.15 0.02 0.30 -0.51 4.01 3.67 1wn1A1 GLY 14 HA3 -0.31 0.08 0.75 -0.51 4.01 4.02 1wn1A1 PHE 15 H 0.05 0.41 0.03 -0.55 8.34 8.28 1wn1A1 PHE 15 HA 0.00 0.06 0.83 -0.75 4.62 4.76 1wn1A1 PHE 15 HB2 -0.05 0.03 0.09 -0.04 3.15 3.17 1wn1A1 PHE 15 HB3 0.01 0.02 0.07 -0.04 3.06 3.12 1wn1A1 PHE 15 HD2 -0.00 0.03 -0.20 -0.04 7.28 7.06 1wn1A1 PHE 15 HE2 0.02 -0.01 -0.15 -0.04 7.38 7.20 1wn1A1 PHE 15 HZ 0.02 -0.04 -0.11 -0.04 7.32 7.15 1wn1A1 ASP 16 H 0.17 0.42 0.38 -0.55 8.40 8.83 1wn1A1 ASP 16 HA 0.06 0.11 0.69 -0.75 4.63 4.74 1wn1A1 ASP 16 HB2 0.12 0.03 0.09 -0.04 2.71 2.91 1wn1A1 ASP 16 HB3 0.08 0.05 0.16 -0.04 2.70 2.95 1wn1A1 GLY 17 H 0.16 0.33 0.20 -0.55 8.43 8.58 1wn1A1 GLY 17 HA2 0.09 0.10 0.46 -0.51 4.01 4.15 1wn1A1 GLY 17 HA3 0.11 0.06 0.47 -0.51 4.01 4.14 1wn1A1 ALA 18 H 0.13 0.57 0.39 -0.55 8.40 8.94 1wn1A1 ALA 18 HA 0.08 0.11 0.81 -0.75 4.34 4.59 1wn1A1 ALA 18 HB3 0.24 0.00 -0.09 -0.04 1.41 1.52 1wn1A1 LEU 19 H 0.05 0.68 0.31 -0.55 8.37 8.86 1wn1A1 LEU 19 HA 0.07 0.28 0.85 -0.75 4.35 4.79 1wn1A1 LEU 19 HB2 -0.00 -0.05 0.13 -0.04 1.64 1.68 1wn1A1 LEU 19 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 1wn1A1 LEU 19 HG -0.01 -0.03 -0.28 -0.04 1.64 1.29 1wn1A1 LEU 19 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.65 1wn1A1 LEU 19 HD23 0.03 0.05 -0.11 -0.04 0.89 0.83 1wn1A1 ILE 20 H 0.07 0.55 0.19 -0.55 8.25 8.50 1wn1A1 ILE 20 HA 0.02 -0.03 1.11 -0.75 4.18 4.53 1wn1A1 ILE 20 HB -0.04 0.05 0.11 -0.04 1.89 1.98 1wn1A1 ILE 20 HG12 -0.03 -0.06 -0.37 -0.04 1.49 1.00 1wn1A1 ILE 20 HG13 0.02 0.16 -0.32 -0.04 1.21 1.02 1wn1A1 ILE 20 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.69 1wn1A1 ILE 20 HD13 -0.25 0.01 -0.17 -0.04 0.88 0.43 1wn1A1 SER 21 H 0.07 -0.01 0.18 -0.55 8.46 8.15 1wn1A1 SER 21 HA 0.28 0.42 0.76 -0.75 4.49 5.19 1wn1A1 SER 21 HB2 0.15 0.11 0.13 -0.04 3.95 4.30 1wn1A1 SER 21 HB3 0.41 -0.02 0.12 -0.04 3.93 4.41 1wn1A1 PRO 22 HA 0.02 0.03 0.38 -0.51 4.44 4.35 1wn1A1 PRO 22 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 1wn1A1 PRO 22 HB3 0.02 -0.01 0.10 -0.04 2.02 2.08 1wn1A1 PRO 22 HG2 0.17 0.04 0.08 -0.04 2.03 2.28 1wn1A1 PRO 22 HG3 0.19 0.07 0.04 -0.04 2.03 2.29 1wn1A1 PRO 22 HD2 0.28 0.02 0.22 -0.04 3.68 4.16 1wn1A1 PRO 22 HD3 0.38 0.58 0.38 -0.04 3.65 4.95 1wn1A1 GLY 23 H -0.01 0.28 0.23 -0.55 8.43 8.38 1wn1A1 GLY 23 HA2 -0.03 0.11 0.32 -0.51 4.01 3.90 1wn1A1 GLY 23 HA3 -0.03 0.12 0.67 -0.51 4.01 4.26 1wn1A1 THR 24 H -0.03 0.20 0.14 -0.55 8.28 8.04 1wn1A1 THR 24 HA 0.03 0.17 0.42 -0.75 4.39 4.25 1wn1A1 THR 24 HB -0.03 0.02 -0.03 -0.04 4.32 4.24 1wn1A1 THR 24 HG23 -0.06 0.05 -0.02 -0.04 1.22 1.15 1wn1A1 ASN 25 H -0.03 0.07 -0.14 -0.55 8.53 7.89 1wn1A1 ASN 25 HA -0.01 0.11 0.38 -0.75 4.76 4.48 1wn1A1 ASN 25 HB2 -0.06 -0.03 0.03 -0.04 2.88 2.78 1wn1A1 ASN 25 HB3 -0.10 0.08 -0.09 -0.04 2.79 2.64 1wn1A1 ASN 25 HD21 -0.04 0.00 -0.02 -0.04 7.03 6.94 1wn1A1 ASN 25 HD22 -0.05 -0.06 0.02 -0.04 7.74 7.61 1wn1A1 LEU 26 H -0.04 0.10 -0.31 -0.55 8.37 7.58 1wn1A1 LEU 26 HA -0.15 0.06 0.28 -0.75 4.35 3.78 1wn1A1 LEU 26 HB2 -0.06 0.10 -0.08 -0.04 1.64 1.56 1wn1A1 LEU 26 HB3 -0.08 0.05 0.00 -0.04 1.64 1.57 1wn1A1 LEU 26 HG -0.14 0.11 -0.25 -0.04 1.64 1.32 1wn1A1 LEU 26 HD13 -0.33 0.00 -0.21 -0.04 0.93 0.34 1wn1A1 LEU 26 HD23 -0.42 -0.01 -0.05 -0.04 0.89 0.36 1wn1A1 TYR 27 H 0.08 0.35 -0.23 -0.55 8.29 7.94 1wn1A1 TYR 27 HA -0.11 0.07 0.39 -0.75 4.56 4.16 1wn1A1 TYR 27 HB2 -0.07 0.04 0.08 -0.04 3.06 3.07 1wn1A1 TYR 27 HB3 -0.04 0.06 0.16 -0.04 2.98 3.11 1wn1A1 TYR 27 HD2 -0.05 0.06 -0.29 -0.04 7.15 6.83 1wn1A1 TYR 27 HE2 0.00 0.09 -0.08 -0.04 6.85 6.82 1wn1A1 TYR 28 H 0.15 0.61 -0.02 -0.55 8.29 8.47 1wn1A1 TYR 28 HA -0.15 0.02 0.35 -0.75 4.56 4.03 1wn1A1 TYR 28 HB2 -0.02 -0.02 0.11 -0.04 3.06 3.08 1wn1A1 TYR 28 HB3 -0.09 0.05 0.14 -0.04 2.98 3.04 1wn1A1 TYR 28 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.04 1wn1A1 TYR 28 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 1wn1A1 LEU 29 H -0.07 0.42 -0.28 -0.55 8.37 7.89 1wn1A1 LEU 29 HA -0.26 -0.02 0.48 -0.75 4.35 3.80 1wn1A1 LEU 29 HB2 -0.18 0.15 0.10 -0.04 1.64 1.67 1wn1A1 LEU 29 HB3 -0.21 0.02 -0.10 -0.04 1.64 1.31 1wn1A1 LEU 29 HG -0.27 -0.02 -0.06 -0.04 1.64 1.25 1wn1A1 LEU 29 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1wn1A1 LEU 29 HD23 -0.66 -0.00 -0.11 -0.04 0.89 0.07 1wn1A1 THR 30 H -0.23 0.40 -0.00 -0.55 8.28 7.89 1wn1A1 THR 30 HA -0.10 0.26 1.14 -0.75 4.39 4.93 1wn1A1 THR 30 HB -0.40 0.01 0.06 -0.04 4.32 3.95 1wn1A1 THR 30 HG23 -0.22 -0.01 -0.21 -0.04 1.22 0.73 1wn1A1 GLY 31 H -0.38 0.69 0.22 -0.55 8.43 8.42 1wn1A1 GLY 31 HA2 -0.65 0.02 0.32 -0.51 4.01 3.19 1wn1A1 GLY 31 HA3 -0.18 0.09 0.54 -0.51 4.01 3.95 1wn1A1 LEU 32 H -0.20 -0.01 -0.46 -0.55 8.37 7.15 1wn1A1 LEU 32 HA -0.05 0.18 0.50 -0.75 4.35 4.23 1wn1A1 LEU 32 HB2 -0.43 -0.07 -0.11 -0.04 1.64 0.99 1wn1A1 LEU 32 HB3 -0.31 -0.04 -0.20 -0.04 1.64 1.05 1wn1A1 LEU 32 HG -0.53 0.09 -0.16 -0.04 1.64 1.00 1wn1A1 LEU 32 HD13 -1.55 -0.01 -0.14 -0.04 0.93 -0.80 1wn1A1 LEU 32 HD23 -0.10 0.04 -0.07 -0.04 0.89 0.71 1wn1A1 ARG 33 H 0.02 0.34 0.08 -0.55 8.46 8.35 1wn1A1 ARG 33 HA -0.01 0.03 0.68 -0.75 4.34 4.28 1wn1A1 ARG 33 HB2 -0.05 0.06 -0.18 -0.04 1.90 1.69 1wn1A1 ARG 33 HB3 0.02 0.07 0.03 -0.04 1.80 1.88 1wn1A1 ARG 33 HG2 0.01 -0.05 -0.41 -0.04 1.67 1.18 1wn1A1 ARG 33 HG3 -0.06 -0.04 -0.13 -0.04 1.67 1.40 1wn1A1 ARG 33 HD2 -0.19 0.01 -0.09 -0.04 3.22 2.91 1wn1A1 ARG 33 HD3 -0.07 0.03 -0.07 -0.04 3.22 3.08 1wn1A1 LEU 34 H -0.04 0.14 0.03 -0.55 8.37 7.95 1wn1A1 LEU 34 HA -0.05 0.23 0.94 -0.75 4.35 4.71 1wn1A1 LEU 34 HB2 -0.20 -0.08 0.06 -0.04 1.64 1.37 1wn1A1 LEU 34 HB3 -0.99 0.07 -0.07 -0.04 1.64 0.61 1wn1A1 LEU 34 HG -0.02 -0.05 -0.17 -0.04 1.64 1.35 1wn1A1 LEU 34 HD13 -0.36 0.01 -0.07 -0.04 0.93 0.47 1wn1A1 LEU 34 HD23 -0.02 0.02 -0.40 -0.04 0.89 0.46 1wn1A1 HIS 35 H 0.30 0.21 0.05 -0.55 8.41 8.41 1wn1A1 HIS 35 HA 0.04 0.03 0.54 -0.75 4.63 4.49 1wn1A1 HIS 35 HB2 0.06 0.04 0.04 -0.04 3.26 3.37 1wn1A1 HIS 35 HB3 0.13 0.03 0.08 -0.04 3.20 3.40 1wn1A1 HIS 35 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1wn1A1 HIS 35 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1wn1A1 GLU 36 H -0.24 0.13 0.16 -0.55 8.60 8.10 1wn1A1 GLU 36 HA -0.10 -0.06 0.39 -0.75 4.29 3.76 1wn1A1 GLU 36 HB2 -0.40 0.05 -0.16 -0.04 2.09 1.54 1wn1A1 GLU 36 HB3 -0.10 0.00 0.13 -0.04 1.99 1.98 1wn1A1 GLU 36 HG2 -0.13 -0.02 0.06 -0.04 2.34 2.21 1wn1A1 GLU 36 HG3 -0.42 -0.00 0.06 -0.04 2.34 1.94 1wn1A1 VAL 37 H 0.04 0.11 -0.05 -0.55 8.24 7.78 1wn1A1 VAL 37 HA 0.29 0.14 0.39 -0.75 4.13 4.19 1wn1A1 VAL 37 HB 0.17 -0.00 -0.00 -0.04 2.12 2.24 1wn1A1 VAL 37 HG13 0.31 -0.03 -0.04 -0.04 0.97 1.17 1wn1A1 VAL 37 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.76 1wn1A1 GLY 38 H 0.06 -0.02 -0.10 -0.55 8.43 7.83 1wn1A1 GLY 38 HA2 0.06 0.03 0.28 -0.51 4.01 3.87 1wn1A1 GLY 38 HA3 0.11 0.04 0.33 -0.51 4.01 3.98 1wn1A1 GLU 39 H 0.19 0.14 0.20 -0.55 8.60 8.59 1wn1A1 GLU 39 HA 0.44 0.13 0.64 -0.75 4.29 4.75 1wn1A1 GLU 39 HB2 0.23 0.02 0.01 -0.04 2.09 2.31 1wn1A1 GLU 39 HB3 0.28 -0.02 0.12 -0.04 1.99 2.33 1wn1A1 GLU 39 HG2 0.12 -0.00 -0.03 -0.04 2.34 2.38 1wn1A1 GLU 39 HG3 0.13 -0.01 0.10 -0.04 2.34 2.52 1wn1A1 ARG 40 H 0.34 0.47 -0.10 -0.55 8.46 8.61 1wn1A1 ARG 40 HA 0.39 -0.01 0.58 -0.75 4.34 4.55 1wn1A1 ARG 40 HB2 0.28 0.17 0.17 -0.04 1.90 2.47 1wn1A1 ARG 40 HB3 0.36 -0.00 -0.02 -0.04 1.80 2.09 1wn1A1 ARG 40 HG2 0.30 -0.04 0.01 -0.04 1.67 1.90 1wn1A1 ARG 40 HG3 0.17 0.00 0.06 -0.04 1.67 1.87 1wn1A1 ARG 40 HD2 -0.04 0.06 0.05 -0.04 3.22 3.25 1wn1A1 ARG 40 HD3 -0.39 -0.07 0.03 -0.04 3.22 2.75 1wn1A1 LEU 41 H -0.26 0.09 0.16 -0.55 8.37 7.81 1wn1A1 LEU 41 HA -2.27 -0.01 0.28 -0.75 4.35 1.59 1wn1A1 LEU 41 HB2 -1.18 0.00 0.09 -0.04 1.64 0.51 1wn1A1 LEU 41 HB3 -1.04 -0.05 0.05 -0.04 1.64 0.56 1wn1A1 LEU 41 HG -0.78 0.05 -0.31 -0.04 1.64 0.56 1wn1A1 LEU 41 HD13 -1.20 0.00 -0.08 -0.04 0.93 -0.39 1wn1A1 LEU 41 HD23 -1.36 -0.00 -0.25 -0.04 0.89 -0.77 1wn1A1 ALA 42 H -0.83 0.15 0.15 -0.55 8.40 7.31 1wn1A1 ALA 42 HA -0.17 0.35 0.91 -0.75 4.34 4.67 1wn1A1 ALA 42 HB3 0.11 -0.01 0.09 -0.04 1.41 1.55 1wn1A1 ILE 43 H -0.20 0.68 0.26 -0.55 8.25 8.44 1wn1A1 ILE 43 HA 0.19 0.26 0.95 -0.75 4.18 4.82 1wn1A1 ILE 43 HB -0.11 -0.01 -0.07 -0.04 1.89 1.65 1wn1A1 ILE 43 HG12 0.14 -0.03 -0.25 -0.04 1.49 1.32 1wn1A1 ILE 43 HG13 -0.05 -0.06 -0.70 -0.04 1.21 0.36 1wn1A1 ILE 43 HG23 0.05 -0.03 -0.37 -0.04 0.93 0.53 1wn1A1 ILE 43 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 1wn1A1 LEU 44 H 0.18 0.43 0.22 -0.55 8.37 8.65 1wn1A1 LEU 44 HA 0.36 0.29 1.06 -0.75 4.35 5.31 1wn1A1 LEU 44 HB2 -0.10 -0.01 0.02 -0.04 1.64 1.51 1wn1A1 LEU 44 HB3 0.01 -0.11 0.21 -0.04 1.64 1.71 1wn1A1 LEU 44 HG 0.14 0.09 -0.40 -0.04 1.64 1.43 1wn1A1 LEU 44 HD13 0.22 0.05 -0.19 -0.04 0.93 0.97 1wn1A1 LEU 44 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 1wn1A1 ALA 45 H 0.17 0.54 0.30 -0.55 8.40 8.87 1wn1A1 ALA 45 HA 0.10 0.19 0.85 -0.75 4.34 4.73 1wn1A1 ALA 45 HB3 0.09 -0.02 0.02 -0.04 1.41 1.46 1wn1A1 VAL 46 H 0.14 0.50 0.36 -0.55 8.24 8.68 1wn1A1 VAL 46 HA 0.22 0.25 1.04 -0.75 4.13 4.90 1wn1A1 VAL 46 HB 0.26 -0.13 0.07 -0.04 2.12 2.28 1wn1A1 VAL 46 HG13 0.24 0.04 -0.15 -0.04 0.97 1.06 1wn1A1 VAL 46 HG23 0.15 0.01 -0.32 -0.04 0.95 0.76 1wn1A1 SER 47 H 0.16 0.64 0.28 -0.55 8.46 8.99 1wn1A1 SER 47 HA 0.10 0.23 1.00 -0.75 4.49 5.06 1wn1A1 SER 47 HB2 0.08 0.18 0.18 -0.04 3.95 4.35 1wn1A1 SER 47 HB3 0.09 0.00 0.09 -0.04 3.93 4.08 1wn1A1 ALA 48 H 0.06 0.79 0.30 -0.55 8.40 9.01 1wn1A1 ALA 48 HA 0.01 0.06 0.40 -0.75 4.34 4.06 1wn1A1 ALA 48 HB3 0.02 0.02 0.05 -0.04 1.41 1.47 1wn1A1 GLU 49 H 0.06 0.06 -0.33 -0.55 8.60 7.83 1wn1A1 GLU 49 HA 0.04 0.14 0.53 -0.75 4.29 4.25 1wn1A1 GLU 49 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 1wn1A1 GLU 49 HB3 0.03 -0.01 0.12 -0.04 1.99 2.10 1wn1A1 GLU 49 HG2 0.03 0.00 0.05 -0.04 2.34 2.38 1wn1A1 GLU 49 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 1wn1A1 GLY 50 H 0.09 0.42 -0.42 -0.55 8.43 7.97 1wn1A1 GLY 50 HA2 0.13 -0.00 0.25 -0.51 4.01 3.88 1wn1A1 GLY 50 HA3 0.09 0.16 0.74 -0.51 4.01 4.49 1wn1A1 ASP 51 H 0.09 0.01 -0.18 -0.55 8.40 7.77 1wn1A1 ASP 51 HA -0.04 0.13 0.61 -0.75 4.63 4.58 1wn1A1 ASP 51 HB2 0.04 0.01 0.04 -0.04 2.71 2.76 1wn1A1 ASP 51 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.67 1wn1A1 TYR 52 H -0.26 0.26 0.22 -0.55 8.29 7.95 1wn1A1 TYR 52 HA 0.08 0.14 0.61 -0.75 4.56 4.64 1wn1A1 TYR 52 HB2 0.15 0.03 0.07 -0.04 3.06 3.27 1wn1A1 TYR 52 HB3 0.11 0.04 0.01 -0.04 2.98 3.09 1wn1A1 TYR 52 HD2 0.04 0.06 -0.30 -0.04 7.15 6.91 1wn1A1 TYR 52 HE2 -0.30 0.02 0.00 -0.04 6.85 6.54 1wn1A1 ARG 53 H 0.25 0.57 0.33 -0.55 8.46 9.05 1wn1A1 ARG 53 HA 0.15 0.25 0.81 -0.75 4.34 4.79 1wn1A1 ARG 53 HB2 0.06 -0.03 -0.17 -0.04 1.90 1.72 1wn1A1 ARG 53 HB3 0.08 -0.08 -0.11 -0.04 1.80 1.64 1wn1A1 ARG 53 HG2 0.01 -0.06 -0.13 -0.04 1.67 1.44 1wn1A1 ARG 53 HG3 0.03 0.04 -0.08 -0.04 1.67 1.61 1wn1A1 ARG 53 HD2 -0.03 0.11 -0.05 -0.04 3.22 3.21 1wn1A1 ARG 53 HD3 -0.00 -0.03 -0.17 -0.04 3.22 2.98 1wn1A1 PHE 54 H 0.29 0.55 0.29 -0.55 8.34 8.91 1wn1A1 PHE 54 HA 0.06 0.22 1.24 -0.75 4.62 5.39 1wn1A1 PHE 54 HB2 0.20 -0.01 -0.09 -0.04 3.15 3.20 1wn1A1 PHE 54 HB3 0.15 0.08 0.06 -0.04 3.06 3.31 1wn1A1 PHE 54 HD2 -0.04 0.07 -0.34 -0.04 7.28 6.93 1wn1A1 PHE 54 HE2 -0.05 -0.03 -0.31 -0.04 7.38 6.95 1wn1A1 PHE 54 HZ -0.10 -0.08 -0.20 -0.04 7.32 6.90 1wn1A1 LEU 55 H -0.11 0.76 0.34 -0.55 8.37 8.82 1wn1A1 LEU 55 HA -0.27 0.32 0.89 -0.75 4.35 4.54 1wn1A1 LEU 55 HB2 -0.14 0.00 0.02 -0.04 1.64 1.49 1wn1A1 LEU 55 HB3 -0.19 -0.08 0.19 -0.04 1.64 1.51 1wn1A1 LEU 55 HG -0.18 0.03 -0.31 -0.04 1.64 1.14 1wn1A1 LEU 55 HD13 -0.07 0.05 -0.12 -0.04 0.93 0.74 1wn1A1 LEU 55 HD23 -0.37 -0.02 -0.13 -0.04 0.89 0.33 1wn1A1 ALA 56 H -0.31 0.57 0.34 -0.55 8.40 8.45 1wn1A1 ALA 56 HA -0.15 0.18 0.84 -0.75 4.34 4.47 1wn1A1 ALA 56 HB3 -0.45 0.01 -0.16 -0.04 1.41 0.77 1wn1A1 PRO 57 HA -1.53 0.10 0.62 -0.51 4.44 3.12 1wn1A1 PRO 57 HB2 -0.47 -0.09 0.07 -0.04 2.28 1.76 1wn1A1 PRO 57 HB3 -0.90 0.02 0.08 -0.04 2.02 1.19 1wn1A1 PRO 57 HG2 0.50 -0.05 0.08 -0.04 2.03 2.52 1wn1A1 PRO 57 HG3 0.26 0.11 0.03 -0.04 2.03 2.38 1wn1A1 PRO 57 HD2 0.11 0.08 0.17 -0.04 3.68 4.01 1wn1A1 PRO 57 HD3 0.28 0.35 -0.06 -0.04 3.65 4.19 1wn1A1 SER 58 H -0.55 0.84 0.41 -0.55 8.46 8.61 1wn1A1 SER 58 HA -0.18 0.08 0.33 -0.75 4.49 3.97 1wn1A1 SER 58 HB2 -0.11 0.02 0.06 -0.04 3.95 3.87 1wn1A1 SER 58 HB3 -0.44 0.01 -0.06 -0.04 3.93 3.40 1wn1A1 LEU 59 H -0.30 0.05 -0.51 -0.55 8.37 7.07 1wn1A1 LEU 59 HA -0.22 0.11 0.48 -0.75 4.35 3.96 1wn1A1 LEU 59 HB2 -0.53 0.07 -0.02 -0.04 1.64 1.13 1wn1A1 LEU 59 HB3 -0.26 0.02 0.10 -0.04 1.64 1.46 1wn1A1 LEU 59 HG -0.39 0.03 -0.02 -0.04 1.64 1.22 1wn1A1 LEU 59 HD13 -0.24 0.02 0.02 -0.04 0.93 0.69 1wn1A1 LEU 59 HD23 -0.29 -0.05 0.03 -0.04 0.89 0.54 1wn1A1 TYR 60 H -0.02 0.55 -0.26 -0.55 8.29 8.01 1wn1A1 TYR 60 HA 0.01 0.14 0.74 -0.75 4.56 4.70 1wn1A1 TYR 60 HB2 0.13 0.12 -0.05 -0.04 3.06 3.21 1wn1A1 TYR 60 HB3 0.14 -0.02 0.05 -0.04 2.98 3.11 1wn1A1 TYR 60 HD2 0.03 0.05 0.02 -0.04 7.15 7.22 1wn1A1 TYR 60 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 1wn1A1 GLU 61 H -0.21 0.34 -0.42 -0.55 8.60 7.77 1wn1A1 GLU 61 HA -0.64 0.07 0.26 -0.75 4.29 3.22 1wn1A1 GLU 61 HB2 -0.69 0.16 0.16 -0.04 2.09 1.68 1wn1A1 GLU 61 HB3 -0.28 -0.07 0.09 -0.04 1.99 1.69 1wn1A1 GLU 61 HG2 -0.22 -0.02 -0.14 -0.04 2.34 1.91 1wn1A1 GLU 61 HG3 -0.47 0.04 -0.06 -0.04 2.34 1.80 1wn1A1 ASN 62 H -0.06 0.11 -0.17 -0.55 8.53 7.86 1wn1A1 ASN 62 HA 0.01 0.16 0.53 -0.75 4.76 4.71 1wn1A1 ASN 62 HB2 -0.02 -0.02 0.08 -0.04 2.88 2.89 1wn1A1 ASN 62 HB3 0.01 0.03 -0.04 -0.04 2.79 2.75 1wn1A1 ASN 62 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 1wn1A1 ASN 62 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1wn1A1 VAL 63 H 0.09 0.09 -0.21 -0.55 8.24 7.66 1wn1A1 VAL 63 HA 0.08 0.07 0.45 -0.75 4.13 3.97 1wn1A1 VAL 63 HB 0.22 0.05 0.11 -0.04 2.12 2.46 1wn1A1 VAL 63 HG13 0.11 -0.00 0.09 -0.04 0.97 1.13 1wn1A1 VAL 63 HG23 0.10 -0.03 0.06 -0.04 0.95 1.05 1wn1A1 VAL 64 H 0.20 0.36 -0.49 -0.55 8.24 7.75 1wn1A1 VAL 64 HA 0.16 0.10 0.66 -0.75 4.13 4.30 1wn1A1 VAL 64 HB 0.35 -0.05 0.02 -0.04 2.12 2.40 1wn1A1 VAL 64 HG13 0.40 0.03 -0.18 -0.04 0.97 1.19 1wn1A1 VAL 64 HG23 0.52 0.08 -0.15 -0.04 0.95 1.37 1wn1A1 ASN 65 H 0.13 0.34 -0.39 -0.55 8.53 8.06 1wn1A1 ASN 65 HA 0.10 0.05 0.34 -0.75 4.76 4.50 1wn1A1 ASN 65 HB2 0.12 -0.10 0.06 -0.04 2.88 2.92 1wn1A1 ASN 65 HB3 0.08 -0.02 0.13 -0.04 2.79 2.94 1wn1A1 ASN 65 HD21 0.06 0.03 -0.03 -0.04 7.03 7.05 1wn1A1 ASN 65 HD22 0.08 -0.03 -0.09 -0.04 7.74 7.66 1wn1A1 ASN 66 H 0.11 0.09 0.13 -0.55 8.53 8.32 1wn1A1 ASN 66 HA 0.10 0.17 0.69 -0.75 4.76 4.98 1wn1A1 ASN 66 HB2 0.05 0.01 0.14 -0.04 2.88 3.04 1wn1A1 ASN 66 HB3 0.05 -0.01 0.13 -0.04 2.79 2.91 1wn1A1 ASN 66 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 1wn1A1 ASN 66 HD22 0.05 0.03 0.01 -0.04 7.74 7.79 1wn1A1 PHE 67 H 0.29 0.56 -0.25 -0.55 8.34 8.38 1wn1A1 PHE 67 HA 0.09 0.10 0.59 -0.75 4.62 4.65 1wn1A1 PHE 67 HB2 0.06 0.00 0.05 -0.04 3.15 3.22 1wn1A1 PHE 67 HB3 0.14 -0.02 -0.02 -0.04 3.06 3.12 1wn1A1 PHE 67 HD2 0.09 0.04 -0.22 -0.04 7.28 7.15 1wn1A1 PHE 67 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.27 1wn1A1 PHE 67 HZ -0.08 -0.04 -0.11 -0.04 7.32 7.05 1wn1A1 PRO 68 HA -0.01 0.02 0.43 -0.51 4.44 4.37 1wn1A1 PRO 68 HB2 -0.14 -0.01 0.23 -0.04 2.28 2.32 1wn1A1 PRO 68 HB3 -0.15 0.02 0.16 -0.04 2.02 2.01 1wn1A1 PRO 68 HG2 -0.44 0.03 0.13 -0.04 2.03 1.71 1wn1A1 PRO 68 HG3 -0.22 0.05 0.14 -0.04 2.03 1.95 1wn1A1 PRO 68 HD2 -1.52 0.04 0.17 -0.04 3.68 2.32 1wn1A1 PRO 68 HD3 -0.46 0.21 0.30 -0.04 3.65 3.66 1wn1A1 ALA 69 H 0.06 0.19 0.31 -0.55 8.40 8.41 1wn1A1 ALA 69 HA 0.01 0.06 1.10 -0.75 4.34 4.75 1wn1A1 ALA 69 HB3 -0.26 -0.00 -0.08 -0.04 1.41 1.03 1wn1A1 THR 70 H -0.33 0.66 0.28 -0.55 8.28 8.34 1wn1A1 THR 70 HA -0.12 0.12 0.81 -0.75 4.39 4.45 1wn1A1 THR 70 HB -0.11 -0.04 0.06 -0.04 4.32 4.18 1wn1A1 THR 70 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.01 1wn1A1 PHE 71 H 0.07 0.16 0.14 -0.55 8.34 8.16 1wn1A1 PHE 71 HA -0.04 0.43 1.10 -0.75 4.62 5.34 1wn1A1 PHE 71 HB2 -0.13 -0.03 0.04 -0.04 3.15 2.99 1wn1A1 PHE 71 HB3 -0.22 -0.09 0.01 -0.04 3.06 2.73 1wn1A1 PHE 71 HD2 -0.04 0.03 -0.25 -0.04 7.28 6.98 1wn1A1 PHE 71 HE2 0.06 0.04 -0.22 -0.04 7.38 7.22 1wn1A1 PHE 71 HZ 0.11 0.17 -0.10 -0.04 7.32 7.46 1wn1A1 TRP 72 H -0.15 0.36 0.30 -0.55 7.97 7.93 1wn1A1 TRP 72 HA -0.22 0.21 0.87 -0.75 4.62 4.73 1wn1A1 TRP 72 HB2 -0.10 -0.04 -0.02 -0.04 3.23 3.04 1wn1A1 TRP 72 HB3 -0.13 0.07 -0.15 -0.04 3.23 2.98 1wn1A1 TRP 72 HD1 -0.19 0.10 -0.27 -0.04 7.22 6.82 1wn1A1 TRP 72 HE1 -0.22 0.45 -0.18 -0.04 10.20 10.20 1wn1A1 TRP 72 HE3 -0.05 0.11 -0.31 -0.04 7.59 7.31 1wn1A1 TRP 72 HZ2 -0.15 -0.05 -0.08 -0.04 7.44 7.12 1wn1A1 TRP 72 HZ3 -0.02 -0.04 -0.06 -0.04 7.13 6.97 1wn1A1 TRP 72 HH2 -0.05 0.01 0.00 -0.04 7.19 7.12 1wn1A1 HIS 73 H 0.15 0.21 0.13 -0.55 8.41 8.35 1wn1A1 HIS 73 HA -0.25 0.08 0.97 -0.75 4.63 4.68 1wn1A1 HIS 73 HB2 0.04 0.03 0.01 -0.04 3.26 3.30 1wn1A1 HIS 73 HB3 -0.04 0.08 0.04 -0.04 3.20 3.24 1wn1A1 HIS 73 HD2 0.05 0.02 -0.01 -0.04 6.97 6.98 1wn1A1 HIS 73 HE1 -0.06 0.04 -0.06 -0.04 7.75 7.63 1wn1A1 ASP 74 H -0.12 0.12 0.17 -0.55 8.40 8.02 1wn1A1 ASP 74 HA 0.18 -0.00 0.43 -0.75 4.63 4.48 1wn1A1 ASP 74 HB2 -0.02 0.01 0.18 -0.04 2.71 2.84 1wn1A1 ASP 74 HB3 0.04 0.06 0.04 -0.04 2.70 2.81 1wn1A1 GLY 75 H 0.25 0.14 0.26 -0.55 8.43 8.53 1wn1A1 GLY 75 HA2 0.10 -0.01 0.36 -0.51 4.01 3.96 1wn1A1 GLY 75 HA3 0.10 0.20 0.87 -0.51 4.01 4.67 1wn1A1 GLU 76 H 0.30 0.35 0.13 -0.55 8.60 8.84 1wn1A1 GLU 76 HA 0.10 0.20 0.78 -0.75 4.29 4.62 1wn1A1 GLU 76 HB2 0.29 -0.06 -0.03 -0.04 2.09 2.24 1wn1A1 GLU 76 HB3 0.12 -0.05 0.09 -0.04 1.99 2.10 1wn1A1 GLU 76 HG2 0.15 0.05 -0.15 -0.04 2.34 2.36 1wn1A1 GLU 76 HG3 0.26 0.33 0.01 -0.04 2.34 2.90 1wn1A1 ASN 77 H 0.01 0.20 0.10 -0.55 8.53 8.29 1wn1A1 ASN 77 HA -0.08 0.26 0.88 -0.75 4.76 5.07 1wn1A1 ASN 77 HB2 0.00 0.12 0.08 -0.04 2.88 3.05 1wn1A1 ASN 77 HB3 -0.02 -0.02 0.26 -0.04 2.79 2.97 1wn1A1 ASN 77 HD21 0.01 0.06 0.01 -0.04 7.03 7.07 1wn1A1 ASN 77 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 1wn1A1 PRO 78 HA -0.61 0.07 0.33 -0.51 4.44 3.72 1wn1A1 PRO 78 HB2 -1.58 0.10 -0.05 -0.04 2.28 0.71 1wn1A1 PRO 78 HB3 -3.23 0.04 -0.01 -0.04 2.02 -1.23 1wn1A1 PRO 78 HG2 -1.19 0.02 -0.00 -0.04 2.03 0.82 1wn1A1 PRO 78 HG3 -1.66 0.04 0.05 -0.04 2.03 0.41 1wn1A1 PRO 78 HD2 -0.36 0.12 0.24 -0.04 3.68 3.64 1wn1A1 PRO 78 HD3 -0.78 0.27 0.03 -0.04 3.65 3.12 1wn1A1 TYR 79 H -0.26 0.11 -0.40 -0.55 8.29 7.20 1wn1A1 TYR 79 HA -0.22 0.12 0.43 -0.75 4.56 4.14 1wn1A1 TYR 79 HB2 -0.14 -0.02 0.01 -0.04 3.06 2.86 1wn1A1 TYR 79 HB3 -0.10 0.14 -0.07 -0.04 2.98 2.91 1wn1A1 TYR 79 HD2 -0.17 0.03 -0.10 -0.04 7.15 6.87 1wn1A1 TYR 79 HE2 -0.16 0.07 0.00 -0.04 6.85 6.72 1wn1A1 ALA 80 H -0.05 0.20 -0.18 -0.55 8.40 7.81 1wn1A1 ALA 80 HA 0.00 0.11 0.42 -0.75 4.34 4.12 1wn1A1 ALA 80 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1wn1A1 LYS 81 H -0.14 0.23 -0.25 -0.55 8.42 7.71 1wn1A1 LYS 81 HA -0.04 0.07 0.44 -0.75 4.32 4.04 1wn1A1 LYS 81 HB2 -0.17 0.08 -0.04 -0.04 1.87 1.70 1wn1A1 LYS 81 HB3 -0.05 0.03 -0.01 -0.04 1.79 1.72 1wn1A1 LYS 81 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 1wn1A1 LYS 81 HG3 -0.09 0.04 -0.05 -0.04 1.46 1.32 1wn1A1 LYS 81 HD2 0.07 -0.06 -0.05 -0.04 1.69 1.61 1wn1A1 LYS 81 HD3 0.07 -0.02 -0.11 -0.04 1.68 1.57 1wn1A1 LYS 81 HE2 0.02 0.01 -0.07 -0.04 2.99 2.90 1wn1A1 LYS 81 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1wn1A1 LEU 82 H -0.16 0.31 -0.40 -0.55 8.37 7.58 1wn1A1 LEU 82 HA -0.09 0.04 0.47 -0.75 4.35 4.02 1wn1A1 LEU 82 HB2 -0.25 0.01 0.05 -0.04 1.64 1.40 1wn1A1 LEU 82 HB3 -0.11 0.13 0.12 -0.04 1.64 1.74 1wn1A1 LEU 82 HG -0.00 0.03 -0.24 -0.04 1.64 1.39 1wn1A1 LEU 82 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1wn1A1 LEU 82 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.69 1wn1A1 ARG 83 H -0.02 0.42 -0.24 -0.55 8.46 8.07 1wn1A1 ARG 83 HA 0.06 0.09 0.38 -0.75 4.34 4.11 1wn1A1 ARG 83 HB2 0.04 0.04 0.14 -0.04 1.90 2.07 1wn1A1 ARG 83 HB3 0.01 0.23 0.22 -0.04 1.80 2.22 1wn1A1 ARG 83 HG2 0.02 -0.05 -0.26 -0.04 1.67 1.34 1wn1A1 ARG 83 HG3 0.04 0.08 0.04 -0.04 1.67 1.80 1wn1A1 ARG 83 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 1wn1A1 ARG 83 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1wn1A1 GLU 84 H -0.00 0.34 -0.18 -0.55 8.60 8.21 1wn1A1 GLU 84 HA 0.01 0.04 0.36 -0.75 4.29 3.95 1wn1A1 GLU 84 HB2 -0.01 0.12 0.07 -0.04 2.09 2.23 1wn1A1 GLU 84 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.93 1wn1A1 GLU 84 HG2 0.01 -0.01 0.04 -0.04 2.34 2.32 1wn1A1 GLU 84 HG3 -0.00 0.17 0.09 -0.04 2.34 2.56 1wn1A1 ILE 85 H -0.01 0.33 -0.44 -0.55 8.25 7.58 1wn1A1 ILE 85 HA 0.01 0.01 0.36 -0.75 4.18 3.81 1wn1A1 ILE 85 HB -0.00 0.14 0.12 -0.04 1.89 2.10 1wn1A1 ILE 85 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.35 1wn1A1 ILE 85 HG13 -0.03 0.30 0.12 -0.04 1.21 1.56 1wn1A1 ILE 85 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 1wn1A1 ILE 85 HD13 -0.05 -0.05 -0.11 -0.04 0.88 0.63 1wn1A1 LEU 86 H 0.04 0.64 -0.13 -0.55 8.37 8.38 1wn1A1 LEU 86 HA 0.08 -0.01 0.28 -0.75 4.35 3.95 1wn1A1 LEU 86 HB2 0.11 0.12 -0.00 -0.04 1.64 1.82 1wn1A1 LEU 86 HB3 0.16 0.09 -0.32 -0.04 1.64 1.52 1wn1A1 LEU 86 HG 0.07 0.23 -0.07 -0.04 1.64 1.82 1wn1A1 LEU 86 HD13 0.19 0.03 -0.10 -0.04 0.93 1.01 1wn1A1 LEU 86 HD23 0.07 -0.03 -0.13 -0.04 0.89 0.75 1wn1A1 GLU 87 H 0.04 0.41 -0.50 -0.55 8.60 8.00 1wn1A1 GLU 87 HA 0.04 -0.01 0.39 -0.75 4.29 3.95 1wn1A1 GLU 87 HB2 0.02 0.13 0.25 -0.04 2.09 2.46 1wn1A1 GLU 87 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 1wn1A1 GLU 87 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1wn1A1 GLU 87 HG3 0.02 0.04 -0.03 -0.04 2.34 2.33 1wn1A1 GLU 88 H 0.02 0.49 -0.01 -0.55 8.60 8.55 1wn1A1 GLU 88 HA 0.02 0.07 0.42 -0.75 4.29 4.05 1wn1A1 GLU 88 HB2 0.01 -0.02 0.01 -0.04 2.09 2.04 1wn1A1 GLU 88 HB3 0.01 -0.04 0.08 -0.04 1.99 1.99 1wn1A1 GLU 88 HG2 0.01 0.20 0.09 -0.04 2.34 2.60 1wn1A1 GLU 88 HG3 0.02 0.18 0.08 -0.04 2.34 2.57 1wn1A1 LEU 89 H 0.04 0.36 -0.39 -0.55 8.37 7.83 1wn1A1 LEU 89 HA 0.03 0.09 0.57 -0.75 4.35 4.29 1wn1A1 LEU 89 HB2 0.07 0.02 -0.08 -0.04 1.64 1.60 1wn1A1 LEU 89 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.55 1wn1A1 LEU 89 HG 0.04 0.08 -0.10 -0.04 1.64 1.62 1wn1A1 LEU 89 HD13 0.08 -0.02 -0.24 -0.04 0.93 0.70 1wn1A1 LEU 89 HD23 0.03 -0.00 -0.27 -0.04 0.89 0.61 1wn1A1 GLY 90 H 0.04 0.29 -0.54 -0.55 8.43 7.67 1wn1A1 GLY 90 HA2 0.04 0.06 0.31 -0.51 4.01 3.91 1wn1A1 GLY 90 HA3 0.04 0.03 0.45 -0.51 4.01 4.02 1wn1A1 ILE 91 H 0.09 0.60 -0.04 -0.55 8.25 8.34 1wn1A1 ILE 91 HA 0.12 0.28 0.92 -0.75 4.18 4.74 1wn1A1 ILE 91 HB 0.17 -0.07 0.02 -0.04 1.89 1.98 1wn1A1 ILE 91 HG12 0.09 -0.01 -0.31 -0.04 1.49 1.22 1wn1A1 ILE 91 HG13 0.12 -0.03 -0.06 -0.04 1.21 1.20 1wn1A1 ILE 91 HG23 0.10 0.02 -0.22 -0.04 0.93 0.79 1wn1A1 ILE 91 HD13 0.10 -0.02 -0.24 -0.04 0.88 0.69 1wn1A1 SER 92 H 0.08 0.19 -0.12 -0.55 8.46 8.06 1wn1A1 SER 92 HA 0.25 0.17 0.62 -0.75 4.49 4.78 1wn1A1 SER 92 HB2 0.03 0.11 0.19 -0.04 3.95 4.23 1wn1A1 SER 92 HB3 0.07 -0.03 -0.13 -0.04 3.93 3.80 1wn1A1 LYS 93 H 0.13 0.19 -0.48 -0.55 8.42 7.71 1wn1A1 LYS 93 HA -0.69 0.20 0.30 -0.75 4.32 3.37 1wn1A1 LYS 93 HB2 -0.22 0.06 0.20 -0.04 1.87 1.88 1wn1A1 LYS 93 HB3 -0.24 0.12 -0.05 -0.04 1.79 1.58 1wn1A1 LYS 93 HG2 -0.05 -0.09 -0.19 -0.04 1.46 1.10 1wn1A1 LYS 93 HG3 -0.04 0.02 -0.22 -0.04 1.46 1.18 1wn1A1 LYS 93 HD2 -0.09 -0.00 -0.02 -0.04 1.69 1.54 1wn1A1 LYS 93 HD3 -0.09 -0.00 -0.05 -0.04 1.68 1.50 1wn1A1 LYS 93 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1wn1A1 LYS 93 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 1wn1A1 GLY 94 H -0.05 0.39 0.27 -0.55 8.43 8.48 1wn1A1 GLY 94 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 1wn1A1 GLY 94 HA3 0.09 0.24 0.96 -0.51 4.01 4.79 1wn1A1 ARG 95 H 0.07 0.17 0.21 -0.55 8.46 8.37 1wn1A1 ARG 95 HA 0.11 0.18 0.77 -0.75 4.34 4.64 1wn1A1 ARG 95 HB2 0.15 -0.08 0.21 -0.04 1.90 2.14 1wn1A1 ARG 95 HB3 0.10 0.05 0.06 -0.04 1.80 1.98 1wn1A1 ARG 95 HG2 0.01 -0.13 0.23 -0.04 1.67 1.73 1wn1A1 ARG 95 HG3 -0.10 0.27 0.17 -0.04 1.67 1.97 1wn1A1 ARG 95 HD2 -0.07 0.03 0.01 -0.04 3.22 3.16 1wn1A1 ARG 95 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1wn1A1 ILE 96 H 0.14 0.53 0.36 -0.55 8.25 8.73 1wn1A1 ILE 96 HA 0.16 0.28 1.04 -0.75 4.18 4.91 1wn1A1 ILE 96 HB 0.13 -0.05 -0.07 -0.04 1.89 1.86 1wn1A1 ILE 96 HG12 0.23 0.10 -0.50 -0.04 1.49 1.27 1wn1A1 ILE 96 HG13 -0.16 0.04 -0.30 -0.04 1.21 0.75 1wn1A1 ILE 96 HG23 0.04 0.01 -0.31 -0.04 0.93 0.62 1wn1A1 ILE 96 HD13 0.15 0.03 -0.39 -0.04 0.88 0.63 1wn1A1 LEU 97 H 0.04 0.56 0.42 -0.55 8.37 8.84 1wn1A1 LEU 97 HA -0.06 0.28 0.78 -0.75 4.35 4.60 1wn1A1 LEU 97 HB2 0.00 -0.01 0.20 -0.04 1.64 1.80 1wn1A1 LEU 97 HB3 -0.06 -0.16 0.02 -0.04 1.64 1.40 1wn1A1 LEU 97 HG -0.65 0.09 -0.02 -0.04 1.64 1.02 1wn1A1 LEU 97 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.57 1wn1A1 LEU 97 HD23 -0.80 0.01 -0.18 -0.04 0.89 -0.12 1wn1A1 ILE 98 H 0.00 0.50 0.36 -0.55 8.25 8.56 1wn1A1 ILE 98 HA -0.02 0.29 1.04 -0.75 4.18 4.75 1wn1A1 ILE 98 HB -0.06 -0.05 -0.02 -0.04 1.89 1.72 1wn1A1 ILE 98 HG12 0.10 0.03 -0.39 -0.04 1.49 1.19 1wn1A1 ILE 98 HG13 -0.46 0.00 -0.13 -0.04 1.21 0.58 1wn1A1 ILE 98 HG23 -0.13 0.04 -0.16 -0.04 0.93 0.64 1wn1A1 ILE 98 HD13 -0.13 0.04 -0.13 -0.04 0.88 0.61 1wn1A1 GLU 99 H -0.01 0.48 0.32 -0.55 8.60 8.85 1wn1A1 GLU 99 HA -0.03 -0.07 0.49 -0.75 4.29 3.92 1wn1A1 GLU 99 HB2 -0.01 0.06 0.29 -0.04 2.09 2.40 1wn1A1 GLU 99 HB3 -0.00 -0.01 0.28 -0.04 1.99 2.22 1wn1A1 GLU 99 HG2 -0.02 0.29 -0.05 -0.04 2.34 2.52 1wn1A1 GLU 99 HG3 -0.05 -0.12 -0.22 -0.04 2.34 1.92 1wn1A1 ASP 100 H -0.03 -0.00 0.32 -0.55 8.40 8.14 1wn1A1 ASP 100 HA -0.04 0.14 0.45 -0.75 4.63 4.43 1wn1A1 ASP 100 HB2 -0.03 -0.06 0.18 -0.04 2.71 2.76 1wn1A1 ASP 100 HB3 -0.02 0.12 0.06 -0.04 2.70 2.82 1wn1A1 THR 101 H -0.05 -0.04 -0.19 -0.55 8.28 7.45 1wn1A1 THR 101 HA -0.07 0.21 0.54 -0.75 4.39 4.31 1wn1A1 THR 101 HB -0.08 0.05 0.16 -0.04 4.32 4.40 1wn1A1 THR 101 HG23 -0.04 -0.02 0.02 -0.04 1.22 1.14 1wn1A1 MET 102 H -0.09 0.49 -0.45 -0.55 8.47 7.87 1wn1A1 MET 102 HA -0.25 0.01 0.44 -0.75 4.52 3.96 1wn1A1 MET 102 HB2 -0.02 -0.15 0.11 -0.04 2.15 2.05 1wn1A1 MET 102 HB3 -0.07 0.13 0.01 -0.04 2.03 2.06 1wn1A1 MET 102 HG2 -0.05 0.16 -0.19 -0.04 2.63 2.51 1wn1A1 MET 102 HG3 0.11 -0.05 0.04 -0.04 2.56 2.62 1wn1A1 MET 102 HE3 0.11 -0.02 -0.07 -0.04 2.10 2.07 1wn1A1 ARG 103 H -0.75 0.10 0.17 -0.55 8.46 7.42 1wn1A1 ARG 103 HA -0.28 0.14 0.45 -0.75 4.34 3.90 1wn1A1 ARG 103 HB2 -1.29 -0.05 0.14 -0.04 1.90 0.66 1wn1A1 ARG 103 HB3 -0.38 -0.13 0.06 -0.04 1.80 1.31 1wn1A1 ARG 103 HG2 -0.34 0.03 0.06 -0.04 1.67 1.39 1wn1A1 ARG 103 HG3 -0.67 0.07 0.11 -0.04 1.67 1.14 1wn1A1 ARG 103 HD2 -0.33 0.12 -0.01 -0.04 3.22 2.96 1wn1A1 ARG 103 HD3 -1.22 0.01 0.03 -0.04 3.22 2.00 1wn1A1 ALA 104 H -0.12 0.20 0.20 -0.55 8.40 8.13 1wn1A1 ALA 104 HA -0.06 0.13 0.39 -0.75 4.34 4.05 1wn1A1 ALA 104 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 1wn1A1 ASP 105 H -0.03 0.09 -0.14 -0.55 8.40 7.78 1wn1A1 ASP 105 HA 0.04 0.13 0.44 -0.75 4.63 4.49 1wn1A1 ASP 105 HB2 0.11 0.06 0.04 -0.04 2.71 2.87 1wn1A1 ASP 105 HB3 0.05 0.03 0.07 -0.04 2.70 2.82 1wn1A1 TRP 106 H 0.22 0.12 -0.33 -0.55 7.97 7.43 1wn1A1 TRP 106 HA 0.23 0.06 0.37 -0.75 4.62 4.52 1wn1A1 TRP 106 HB2 0.01 0.18 0.07 -0.04 3.23 3.45 1wn1A1 TRP 106 HB3 0.05 0.01 -0.08 -0.04 3.23 3.17 1wn1A1 TRP 106 HD1 0.11 -0.10 -0.11 -0.04 7.22 7.08 1wn1A1 TRP 106 HE1 0.07 0.14 -0.05 -0.04 10.20 10.33 1wn1A1 TRP 106 HE3 -0.01 0.01 -0.04 -0.04 7.59 7.51 1wn1A1 TRP 106 HZ2 0.07 0.10 -0.56 -0.04 7.44 7.00 1wn1A1 TRP 106 HZ3 0.01 0.18 0.13 -0.04 7.13 7.41 1wn1A1 TRP 106 HH2 0.03 0.10 -0.00 -0.04 7.19 7.27 1wn1A1 LEU 107 H 0.11 0.44 -0.17 -0.55 8.37 8.21 1wn1A1 LEU 107 HA -0.03 0.02 0.30 -0.75 4.35 3.89 1wn1A1 LEU 107 HB2 -0.07 0.07 0.01 -0.04 1.64 1.61 1wn1A1 LEU 107 HB3 -0.08 0.09 -0.00 -0.04 1.64 1.60 1wn1A1 LEU 107 HG -0.32 -0.02 -0.07 -0.04 1.64 1.19 1wn1A1 LEU 107 HD13 -0.24 0.01 -0.09 -0.04 0.93 0.56 1wn1A1 LEU 107 HD23 -0.82 -0.01 -0.07 -0.04 0.89 -0.04 1wn1A1 ILE 108 H 0.03 0.56 -0.23 -0.55 8.25 8.06 1wn1A1 ILE 108 HA 0.02 0.05 0.39 -0.75 4.18 3.88 1wn1A1 ILE 108 HB 0.00 0.06 0.15 -0.04 1.89 2.07 1wn1A1 ILE 108 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 1wn1A1 ILE 108 HG13 0.00 0.11 0.05 -0.04 1.21 1.33 1wn1A1 ILE 108 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1wn1A1 ILE 108 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.71 1wn1A1 GLY 109 H -0.02 0.41 -0.28 -0.55 8.43 8.00 1wn1A1 GLY 109 HA2 -0.25 0.05 0.45 -0.51 4.01 3.75 1wn1A1 GLY 109 HA3 -0.64 -0.01 0.29 -0.51 4.01 3.14 1wn1A1 ILE 110 H 0.10 0.58 -0.13 -0.55 8.25 8.26 1wn1A1 ILE 110 HA 0.17 -0.01 0.34 -0.75 4.18 3.93 1wn1A1 ILE 110 HB 0.02 0.11 0.12 -0.04 1.89 2.10 1wn1A1 ILE 110 HG12 0.07 -0.03 -0.07 -0.04 1.49 1.43 1wn1A1 ILE 110 HG13 0.21 0.05 -0.02 -0.04 1.21 1.40 1wn1A1 ILE 110 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.65 1wn1A1 ILE 110 HD13 0.05 -0.04 -0.19 -0.04 0.88 0.66 1wn1A1 MET 111 H 0.11 0.41 -0.42 -0.55 8.47 8.02 1wn1A1 MET 111 HA 0.46 0.03 0.32 -0.75 4.52 4.58 1wn1A1 MET 111 HB2 0.11 0.23 0.14 -0.04 2.15 2.59 1wn1A1 MET 111 HB3 0.18 -0.05 0.04 -0.04 2.03 2.15 1wn1A1 MET 111 HG2 0.55 -0.04 0.01 -0.04 2.63 3.11 1wn1A1 MET 111 HG3 0.16 0.14 -0.01 -0.04 2.56 2.82 1wn1A1 MET 111 HE3 0.15 -0.00 0.00 -0.04 2.10 2.22 1wn1A1 LYS 112 H 0.08 0.40 -0.61 -0.55 8.42 7.73 1wn1A1 LYS 112 HA 0.06 0.09 0.61 -0.75 4.32 4.32 1wn1A1 LYS 112 HB2 -0.01 0.15 0.08 -0.04 1.87 2.05 1wn1A1 LYS 112 HB3 0.00 -0.08 0.14 -0.04 1.79 1.81 1wn1A1 LYS 112 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 1wn1A1 LYS 112 HG3 0.00 0.13 0.01 -0.04 1.46 1.56 1wn1A1 LYS 112 HD2 -0.11 -0.02 0.04 -0.04 1.69 1.57 1wn1A1 LYS 112 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 1wn1A1 LYS 112 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1wn1A1 LYS 112 HE3 -0.04 0.07 -0.06 -0.04 2.99 2.91 1wn1A1 LEU 113 H 0.22 0.59 -0.31 -0.55 8.37 8.31 1wn1A1 LEU 113 HA 0.08 0.12 0.84 -0.75 4.35 4.64 1wn1A1 LEU 113 HB2 0.27 0.13 0.05 -0.04 1.64 2.05 1wn1A1 LEU 113 HB3 0.15 -0.09 0.15 -0.04 1.64 1.80 1wn1A1 LEU 113 HG 0.15 0.13 -0.01 -0.04 1.64 1.87 1wn1A1 LEU 113 HD13 0.12 -0.05 -0.07 -0.04 0.93 0.89 1wn1A1 LEU 113 HD23 0.08 -0.03 -0.18 -0.04 0.89 0.71 1wn1A1 GLY 114 H 0.07 0.28 -0.25 -0.55 8.43 7.99 1wn1A1 GLY 114 HA2 -0.17 -0.06 0.31 -0.51 4.01 3.58 1wn1A1 GLY 114 HA3 -0.42 0.42 0.56 -0.51 4.01 4.06 1wn1A1 LYS 115 H -0.41 0.18 0.20 -0.55 8.42 7.83 1wn1A1 LYS 115 HA -0.20 0.14 0.77 -0.75 4.32 4.27 1wn1A1 LYS 115 HB2 -0.17 -0.02 0.16 -0.04 1.87 1.80 1wn1A1 LYS 115 HB3 -0.19 -0.04 0.12 -0.04 1.79 1.64 1wn1A1 LYS 115 HG2 -0.08 -0.03 0.02 -0.04 1.46 1.33 1wn1A1 LYS 115 HG3 -0.09 0.04 0.03 -0.04 1.46 1.39 1wn1A1 LYS 115 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1wn1A1 LYS 115 HD3 -0.07 0.10 0.04 -0.04 1.68 1.71 1wn1A1 LYS 115 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.88 1wn1A1 LYS 115 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.78 1wn1A1 PHE 116 H -0.10 0.22 0.20 -0.55 8.34 8.11 1wn1A1 PHE 116 HA -0.17 0.18 1.03 -0.75 4.62 4.91 1wn1A1 PHE 116 HB2 -1.01 -0.06 -0.16 -0.04 3.15 1.88 1wn1A1 PHE 116 HB3 -0.48 0.02 0.02 -0.04 3.06 2.58 1wn1A1 PHE 116 HD2 0.06 0.07 -0.26 -0.04 7.28 7.11 1wn1A1 PHE 116 HE2 0.10 0.10 -0.42 -0.04 7.38 7.11 1wn1A1 PHE 116 HZ 0.08 0.04 -0.33 -0.04 7.32 7.07 1wn1A1 THR 117 H -0.10 0.49 0.23 -0.55 8.28 8.35 1wn1A1 THR 117 HA -0.16 0.11 0.72 -0.75 4.39 4.30 1wn1A1 THR 117 HB 0.00 0.05 0.03 -0.04 4.32 4.36 1wn1A1 THR 117 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.04 1wn1A1 PHE 118 H 0.01 0.13 0.12 -0.55 8.34 8.05 1wn1A1 PHE 118 HA 0.08 0.45 1.20 -0.75 4.62 5.60 1wn1A1 PHE 118 HB2 0.04 -0.04 -0.04 -0.04 3.15 3.07 1wn1A1 PHE 118 HB3 0.02 -0.03 0.02 -0.04 3.06 3.02 1wn1A1 PHE 118 HD2 -0.00 0.04 -0.12 -0.04 7.28 7.16 1wn1A1 PHE 118 HE2 -0.20 0.03 -0.15 -0.04 7.38 7.02 1wn1A1 PHE 118 HZ 0.13 0.07 -0.18 -0.04 7.32 7.30 1wn1A1 GLN 119 H 0.19 0.46 0.33 -0.55 8.47 8.91 1wn1A1 GLN 119 HA 0.12 0.14 0.65 -0.75 4.36 4.51 1wn1A1 GLN 119 HB2 0.24 0.02 -0.21 -0.04 2.15 2.17 1wn1A1 GLN 119 HB3 0.02 -0.02 -0.10 -0.04 2.02 1.88 1wn1A1 GLN 119 HG2 0.11 -0.03 0.12 -0.04 2.40 2.57 1wn1A1 GLN 119 HG3 0.17 0.09 0.00 -0.04 2.39 2.61 1wn1A1 GLN 119 HE21 0.22 0.03 -0.04 -0.04 6.97 7.14 1wn1A1 GLN 119 HE22 0.18 0.01 -0.05 -0.04 7.69 7.78 1wn1A1 PRO 120 HA -0.01 0.23 0.68 -0.51 4.44 4.83 1wn1A1 PRO 120 HB2 0.00 -0.14 0.10 -0.04 2.28 2.20 1wn1A1 PRO 120 HB3 0.00 0.11 0.17 -0.04 2.02 2.26 1wn1A1 PRO 120 HG2 0.02 -0.03 0.17 -0.04 2.03 2.15 1wn1A1 PRO 120 HG3 0.02 0.10 0.11 -0.04 2.03 2.23 1wn1A1 PRO 120 HD2 0.06 0.17 0.25 -0.04 3.68 4.12 1wn1A1 PRO 120 HD3 0.05 0.17 0.13 -0.04 3.65 3.96 1wn1A1 LEU 121 H -0.02 0.73 0.29 -0.55 8.37 8.83 1wn1A1 LEU 121 HA -0.03 0.14 0.33 -0.75 4.35 4.03 1wn1A1 LEU 121 HB2 -0.01 0.07 -0.27 -0.04 1.64 1.39 1wn1A1 LEU 121 HB3 -0.02 -0.20 0.07 -0.04 1.64 1.45 1wn1A1 LEU 121 HG -0.01 -0.07 -0.24 -0.04 1.64 1.27 1wn1A1 LEU 121 HD13 0.10 0.04 -0.07 -0.04 0.93 0.95 1wn1A1 LEU 121 HD23 -0.09 0.00 -0.10 -0.04 0.89 0.66 1wn1A1 SER 122 H -0.01 0.07 -0.18 -0.55 8.46 7.80 1wn1A1 SER 122 HA -0.00 -0.02 0.36 -0.75 4.49 4.08 1wn1A1 SER 122 HB2 0.01 0.05 0.03 -0.04 3.95 4.01 1wn1A1 SER 122 HB3 -0.00 -0.06 0.11 -0.04 3.93 3.93 1wn1A1 SER 123 H 0.00 0.40 -0.27 -0.55 8.46 8.05 1wn1A1 SER 123 HA 0.03 0.02 0.31 -0.75 4.49 4.10 1wn1A1 SER 123 HB2 0.05 0.02 0.08 -0.04 3.95 4.05 1wn1A1 SER 123 HB3 0.03 -0.04 0.11 -0.04 3.93 3.99 1wn1A1 LEU 124 H 0.01 0.30 -0.37 -0.55 8.37 7.76 1wn1A1 LEU 124 HA 0.06 0.24 0.92 -0.75 4.35 4.81 1wn1A1 LEU 124 HB2 -0.07 0.02 -0.06 -0.04 1.64 1.48 1wn1A1 LEU 124 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 1wn1A1 LEU 124 HG 0.05 0.02 -0.02 -0.04 1.64 1.64 1wn1A1 LEU 124 HD13 -0.03 0.03 -0.17 -0.04 0.93 0.72 1wn1A1 LEU 124 HD23 0.03 -0.02 -0.28 -0.04 0.89 0.58 1wn1A1 ILE 125 H 0.09 0.49 0.16 -0.55 8.25 8.43 1wn1A1 ILE 125 HA 0.18 0.11 0.36 -0.75 4.18 4.08 1wn1A1 ILE 125 HB 0.05 0.04 0.04 -0.04 1.89 1.98 1wn1A1 ILE 125 HG12 -0.09 -0.01 -0.03 -0.04 1.49 1.32 1wn1A1 ILE 125 HG13 -0.13 -0.05 -0.11 -0.04 1.21 0.88 1wn1A1 ILE 125 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1wn1A1 ILE 125 HD13 0.12 0.01 0.07 -0.04 0.88 1.04 1wn1A1 LYS 126 H 0.02 0.58 -0.22 -0.55 8.42 8.24 1wn1A1 LYS 126 HA -0.04 -0.06 0.33 -0.75 4.32 3.80 1wn1A1 LYS 126 HB2 0.01 -0.11 0.05 -0.04 1.87 1.79 1wn1A1 LYS 126 HB3 0.02 0.07 0.09 -0.04 1.79 1.93 1wn1A1 LYS 126 HG2 0.04 0.12 -0.22 -0.04 1.46 1.36 1wn1A1 LYS 126 HG3 0.03 0.01 -0.45 -0.04 1.46 1.01 1wn1A1 LYS 126 HD2 0.05 -0.12 -0.06 -0.04 1.69 1.51 1wn1A1 LYS 126 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.56 1wn1A1 LYS 126 HE2 0.04 0.22 0.02 -0.04 2.99 3.23 1wn1A1 LYS 126 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.88 1wn1A1 GLU 127 H 0.05 0.46 -0.58 -0.55 8.60 7.98 1wn1A1 GLU 127 HA 0.04 0.04 0.42 -0.75 4.29 4.03 1wn1A1 GLU 127 HB2 0.07 0.15 0.08 -0.04 2.09 2.36 1wn1A1 GLU 127 HB3 0.06 -0.02 0.02 -0.04 1.99 2.00 1wn1A1 GLU 127 HG2 0.05 -0.06 0.02 -0.04 2.34 2.30 1wn1A1 GLU 127 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 1wn1A1 LEU 128 H 0.06 0.40 -0.16 -0.55 8.37 8.12 1wn1A1 LEU 128 HA 0.11 0.16 0.69 -0.75 4.35 4.55 1wn1A1 LEU 128 HB2 0.15 -0.00 0.17 -0.04 1.64 1.91 1wn1A1 LEU 128 HB3 0.31 -0.01 0.01 -0.04 1.64 1.91 1wn1A1 LEU 128 HG 0.17 0.00 -0.02 -0.04 1.64 1.76 1wn1A1 LEU 128 HD13 0.30 -0.01 -0.06 -0.04 0.93 1.12 1wn1A1 LEU 128 HD23 0.14 0.02 -0.11 -0.04 0.89 0.91 1wn1A1 ARG 129 H -0.14 0.35 0.07 -0.55 8.46 8.18 1wn1A1 ARG 129 HA -0.27 0.09 0.28 -0.75 4.34 3.68 1wn1A1 ARG 129 HB2 -0.22 -0.02 0.01 -0.04 1.90 1.63 1wn1A1 ARG 129 HB3 -0.25 -0.02 -0.02 -0.04 1.80 1.48 1wn1A1 ARG 129 HG2 -1.60 0.03 -0.01 -0.04 1.67 0.05 1wn1A1 ARG 129 HG3 -0.96 0.02 0.00 -0.04 1.67 0.69 1wn1A1 ARG 129 HD2 -0.41 -0.03 -0.07 -0.04 3.22 2.67 1wn1A1 ARG 129 HD3 -0.26 -0.05 -0.11 -0.04 3.22 2.76 1wn1A1 MET 130 H -0.02 0.26 -0.55 -0.55 8.47 7.62 1wn1A1 MET 130 HA 0.01 0.10 0.34 -0.75 4.52 4.21 1wn1A1 MET 130 HB2 0.01 0.32 0.09 -0.04 2.15 2.53 1wn1A1 MET 130 HB3 0.03 0.03 -0.13 -0.04 2.03 1.92 1wn1A1 MET 130 HG2 0.04 -0.01 -0.09 -0.04 2.63 2.53 1wn1A1 MET 130 HG3 0.00 -0.03 -0.35 -0.04 2.56 2.14 1wn1A1 MET 130 HE3 0.02 0.00 -0.08 -0.04 2.10 2.00 1wn1A1 ILE 131 H 0.05 0.35 -0.42 -0.55 8.25 7.68 1wn1A1 ILE 131 HA 0.05 0.11 0.63 -0.75 4.18 4.22 1wn1A1 ILE 131 HB 0.07 0.04 0.17 -0.04 1.89 2.13 1wn1A1 ILE 131 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 1wn1A1 ILE 131 HG13 0.05 -0.04 0.00 -0.04 1.21 1.19 1wn1A1 ILE 131 HG23 0.05 0.01 -0.08 -0.04 0.93 0.86 1wn1A1 ILE 131 HD13 0.05 0.03 -0.17 -0.04 0.88 0.75 1wn1A1 LYS 132 H 0.05 0.75 0.22 -0.55 8.42 8.88 1wn1A1 LYS 132 HA 0.11 0.02 0.65 -0.75 4.32 4.34 1wn1A1 LYS 132 HB2 0.03 0.24 0.22 -0.04 1.87 2.32 1wn1A1 LYS 132 HB3 0.02 -0.11 -0.01 -0.04 1.79 1.65 1wn1A1 LYS 132 HG2 0.08 -0.04 -0.01 -0.04 1.46 1.45 1wn1A1 LYS 132 HG3 0.15 -0.12 0.05 -0.04 1.46 1.50 1wn1A1 LYS 132 HD2 0.07 0.05 -0.22 -0.04 1.69 1.55 1wn1A1 LYS 132 HD3 0.06 0.07 0.15 -0.04 1.68 1.92 1wn1A1 LYS 132 HE2 0.12 0.01 0.21 -0.04 2.99 3.29 1wn1A1 LYS 132 HE3 0.13 -0.20 0.08 -0.04 2.99 2.96 1wn1A1 ASP 133 H 0.06 0.07 0.22 -0.55 8.40 8.20 1wn1A1 ASP 133 HA 0.02 0.22 0.67 -0.75 4.63 4.78 1wn1A1 ASP 133 HB2 0.01 -0.04 0.19 -0.04 2.71 2.83 1wn1A1 ASP 133 HB3 0.03 0.15 0.13 -0.04 2.70 2.97 1wn1A1 LYS 134 H -0.00 0.19 0.17 -0.55 8.42 8.22 1wn1A1 LYS 134 HA -0.02 0.12 0.36 -0.75 4.32 4.03 1wn1A1 LYS 134 HB2 -0.01 0.00 0.19 -0.04 1.87 2.02 1wn1A1 LYS 134 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 1wn1A1 LYS 134 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 1wn1A1 LYS 134 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1wn1A1 LYS 134 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 1wn1A1 LYS 134 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1wn1A1 LYS 134 HE2 0.00 -0.12 0.12 -0.04 2.99 2.95 1wn1A1 LYS 134 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 1wn1A1 GLU 135 H -0.03 0.10 -0.11 -0.55 8.60 8.02 1wn1A1 GLU 135 HA -0.04 0.11 0.51 -0.75 4.29 4.12 1wn1A1 GLU 135 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 1wn1A1 GLU 135 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 1wn1A1 GLU 135 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1wn1A1 GLU 135 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 1wn1A1 GLU 136 H -0.09 0.10 -0.21 -0.55 8.60 7.85 1wn1A1 GLU 136 HA -0.67 0.08 0.44 -0.75 4.29 3.38 1wn1A1 GLU 136 HB2 -0.06 0.13 0.16 -0.04 2.09 2.27 1wn1A1 GLU 136 HB3 -0.22 0.05 0.06 -0.04 1.99 1.84 1wn1A1 GLU 136 HG2 -0.14 0.05 0.05 -0.04 2.34 2.26 1wn1A1 GLU 136 HG3 -0.03 -0.11 0.09 -0.04 2.34 2.25 1wn1A1 VAL 137 H -0.07 0.45 -0.22 -0.55 8.24 7.85 1wn1A1 VAL 137 HA -0.04 0.05 0.33 -0.75 4.13 3.72 1wn1A1 VAL 137 HB -0.03 0.11 0.05 -0.04 2.12 2.21 1wn1A1 VAL 137 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1wn1A1 VAL 137 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.84 1wn1A1 LYS 138 H -0.06 0.33 -0.28 -0.55 8.42 7.86 1wn1A1 LYS 138 HA -0.03 0.02 0.39 -0.75 4.32 3.95 1wn1A1 LYS 138 HB2 -0.03 0.06 0.27 -0.04 1.87 2.12 1wn1A1 LYS 138 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1wn1A1 LYS 138 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.42 1wn1A1 LYS 138 HG3 -0.02 0.05 0.04 -0.04 1.46 1.48 1wn1A1 LYS 138 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1wn1A1 LYS 138 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1wn1A1 LYS 138 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.92 1wn1A1 LYS 138 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 1wn1A1 MET 139 H -0.07 0.56 -0.10 -0.55 8.47 8.31 1wn1A1 MET 139 HA 0.23 -0.02 0.40 -0.75 4.52 4.38 1wn1A1 MET 139 HB2 -0.23 0.09 0.17 -0.04 2.15 2.13 1wn1A1 MET 139 HB3 0.36 0.11 0.06 -0.04 2.03 2.52 1wn1A1 MET 139 HG2 -0.08 0.30 0.13 -0.04 2.63 2.93 1wn1A1 MET 139 HG3 -0.07 -0.01 0.04 -0.04 2.56 2.48 1wn1A1 MET 139 HE3 0.14 0.00 -0.08 -0.04 2.10 2.11 1wn1A1 MET 140 H -0.01 0.57 -0.09 -0.55 8.47 8.39 1wn1A1 MET 140 HA 0.15 0.06 0.29 -0.75 4.52 4.27 1wn1A1 MET 140 HB2 0.02 0.07 0.07 -0.04 2.15 2.27 1wn1A1 MET 140 HB3 0.05 -0.03 -0.02 -0.04 2.03 1.99 1wn1A1 MET 140 HG2 0.24 0.07 -0.04 -0.04 2.63 2.86 1wn1A1 MET 140 HG3 0.17 0.03 0.02 -0.04 2.56 2.74 1wn1A1 MET 140 HE3 0.05 0.05 -0.13 -0.04 2.10 2.03 1wn1A1 GLU 141 H -0.01 0.50 -0.41 -0.55 8.60 8.14 1wn1A1 GLU 141 HA -0.03 0.01 0.43 -0.75 4.29 3.94 1wn1A1 GLU 141 HB2 -0.03 0.20 0.26 -0.04 2.09 2.48 1wn1A1 GLU 141 HB3 -0.04 -0.08 -0.00 -0.04 1.99 1.83 1wn1A1 GLU 141 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1wn1A1 GLU 141 HG3 -0.03 0.06 0.00 -0.04 2.34 2.33 1wn1A1 HIS 142 H -0.03 0.47 -0.13 -0.55 8.41 8.18 1wn1A1 HIS 142 HA -0.31 0.02 0.49 -0.75 4.63 4.08 1wn1A1 HIS 142 HB2 -0.53 0.06 0.14 -0.04 3.26 2.90 1wn1A1 HIS 142 HB3 -1.07 0.07 0.09 -0.04 3.20 2.25 1wn1A1 HIS 142 HD2 -0.36 -0.01 0.03 -0.04 6.97 6.59 1wn1A1 HIS 142 HE1 -1.18 0.05 0.01 -0.04 7.75 6.59 1wn1A1 ALA 143 H 0.02 0.61 -0.15 -0.55 8.40 8.33 1wn1A1 ALA 143 HA 0.05 -0.04 0.20 -0.75 4.34 3.80 1wn1A1 ALA 143 HB3 0.16 0.05 -0.14 -0.04 1.41 1.44 1wn1A1 SER 144 H -0.03 0.63 -0.34 -0.55 8.46 8.17 1wn1A1 SER 144 HA -0.02 -0.07 0.45 -0.75 4.49 4.09 1wn1A1 SER 144 HB2 -0.05 0.23 0.05 -0.04 3.95 4.14 1wn1A1 SER 144 HB3 -0.05 -0.15 -0.31 -0.04 3.93 3.38 1wn1A1 ARG 145 H -0.12 0.62 -0.04 -0.55 8.46 8.37 1wn1A1 ARG 145 HA -0.08 -0.04 0.49 -0.75 4.34 3.96 1wn1A1 ARG 145 HB2 -0.10 0.07 0.17 -0.04 1.90 1.99 1wn1A1 ARG 145 HB3 -0.24 0.12 0.21 -0.04 1.80 1.85 1wn1A1 ARG 145 HG2 -0.10 0.01 0.01 -0.04 1.67 1.55 1wn1A1 ARG 145 HG3 -0.16 -0.01 -0.17 -0.04 1.67 1.29 1wn1A1 ARG 145 HD2 -0.06 -0.13 0.17 -0.04 3.22 3.16 1wn1A1 ARG 145 HD3 -0.06 0.04 0.05 -0.04 3.22 3.21 1wn1A1 ILE 146 H -0.24 0.72 -0.17 -0.55 8.25 8.01 1wn1A1 ILE 146 HA -0.13 -0.00 0.41 -0.75 4.18 3.71 1wn1A1 ILE 146 HB -0.09 0.12 0.06 -0.04 1.89 1.94 1wn1A1 ILE 146 HG12 -0.21 -0.03 0.03 -0.04 1.49 1.24 1wn1A1 ILE 146 HG13 -0.63 0.05 0.03 -0.04 1.21 0.62 1wn1A1 ILE 146 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.70 1wn1A1 ILE 146 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 1wn1A1 ALA 147 H -0.01 0.41 -0.37 -0.55 8.40 7.88 1wn1A1 ALA 147 HA 0.24 0.00 0.34 -0.75 4.34 4.17 1wn1A1 ALA 147 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1wn1A1 ASP 148 H -0.00 0.45 -0.26 -0.55 8.40 8.05 1wn1A1 ASP 148 HA 0.09 0.01 0.54 -0.75 4.63 4.51 1wn1A1 ASP 148 HB2 -0.02 0.23 0.23 -0.04 2.71 3.11 1wn1A1 ASP 148 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 1wn1A1 LYS 149 H -0.01 0.65 0.03 -0.55 8.42 8.53 1wn1A1 LYS 149 HA -0.02 -0.01 0.35 -0.75 4.32 3.88 1wn1A1 LYS 149 HB2 -0.04 0.14 0.17 -0.04 1.87 2.11 1wn1A1 LYS 149 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 1wn1A1 LYS 149 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 1wn1A1 LYS 149 HG3 -0.06 0.08 0.02 -0.04 1.46 1.46 1wn1A1 LYS 149 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 1wn1A1 LYS 149 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.59 1wn1A1 LYS 149 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1wn1A1 LYS 149 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 1wn1A1 VAL 150 H 0.02 0.57 -0.31 -0.55 8.24 7.97 1wn1A1 VAL 150 HA -0.11 -0.00 0.28 -0.75 4.13 3.55 1wn1A1 VAL 150 HB 0.04 0.14 0.04 -0.04 2.12 2.30 1wn1A1 VAL 150 HG13 -0.47 -0.02 -0.15 -0.04 0.97 0.29 1wn1A1 VAL 150 HG23 -0.04 0.05 -0.07 -0.04 0.95 0.85 1wn1A1 PHE 151 H 0.21 0.35 -0.36 -0.55 8.34 7.98 1wn1A1 PHE 151 HA -0.05 -0.00 0.36 -0.75 4.62 4.17 1wn1A1 PHE 151 HB2 0.09 0.06 0.14 -0.04 3.15 3.40 1wn1A1 PHE 151 HB3 -0.02 0.09 0.21 -0.04 3.06 3.30 1wn1A1 PHE 151 HD2 0.01 -0.05 -0.01 -0.04 7.28 7.20 1wn1A1 PHE 151 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.25 1wn1A1 PHE 151 HZ -0.00 0.02 -0.07 -0.04 7.32 7.22 1wn1A1 GLU 152 H -0.00 0.58 -0.03 -0.55 8.60 8.60 1wn1A1 GLU 152 HA -0.32 -0.03 0.34 -0.75 4.29 3.52 1wn1A1 GLU 152 HB2 -0.09 0.15 0.15 -0.04 2.09 2.26 1wn1A1 GLU 152 HB3 -0.12 -0.04 -0.00 -0.04 1.99 1.78 1wn1A1 GLU 152 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.23 1wn1A1 GLU 152 HG3 0.02 0.08 0.07 -0.04 2.34 2.47 1wn1A1 GLU 153 H -0.22 0.59 -0.28 -0.55 8.60 8.14 1wn1A1 GLU 153 HA -0.28 -0.02 0.36 -0.75 4.29 3.60 1wn1A1 GLU 153 HB2 -0.16 0.12 0.08 -0.04 2.09 2.08 1wn1A1 GLU 153 HB3 -0.41 0.07 0.05 -0.04 1.99 1.66 1wn1A1 GLU 153 HG2 0.08 -0.02 -0.03 -0.04 2.34 2.33 1wn1A1 GLU 153 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.23 1wn1A1 ILE 154 H -0.63 0.63 -0.10 -0.55 8.25 7.60 1wn1A1 ILE 154 HA -1.96 -0.05 0.31 -0.75 4.18 1.72 1wn1A1 ILE 154 HB -0.40 0.18 0.15 -0.04 1.89 1.78 1wn1A1 ILE 154 HG12 -0.55 -0.09 -0.02 -0.04 1.49 0.79 1wn1A1 ILE 154 HG13 -0.59 0.25 0.06 -0.04 1.21 0.88 1wn1A1 ILE 154 HG23 -0.16 -0.04 -0.19 -0.04 0.93 0.50 1wn1A1 ILE 154 HD13 -0.09 -0.04 -0.11 -0.04 0.88 0.60 1wn1A1 LEU 155 H -0.56 0.45 -0.32 -0.55 8.37 7.40 1wn1A1 LEU 155 HA -0.27 -0.00 0.39 -0.75 4.35 3.71 1wn1A1 LEU 155 HB2 -0.34 0.16 0.06 -0.04 1.64 1.48 1wn1A1 LEU 155 HB3 -0.24 -0.08 0.08 -0.04 1.64 1.35 1wn1A1 LEU 155 HG -0.92 0.21 -0.02 -0.04 1.64 0.87 1wn1A1 LEU 155 HD13 -0.50 -0.03 -0.04 -0.04 0.93 0.32 1wn1A1 LEU 155 HD23 -0.34 -0.02 -0.07 -0.04 0.89 0.42 1wn1A1 THR 156 H -0.43 0.53 -0.40 -0.55 8.28 7.43 1wn1A1 THR 156 HA -0.06 0.15 0.88 -0.75 4.39 4.61 1wn1A1 THR 156 HB 0.01 -0.10 0.14 -0.04 4.32 4.33 1wn1A1 THR 156 HG23 -0.12 0.03 -0.03 -0.04 1.22 1.06 1wn1A1 TRP 157 H -0.08 0.43 -0.17 -0.55 7.97 7.60 1wn1A1 TRP 157 HA -0.03 0.08 0.66 -0.75 4.62 4.57 1wn1A1 TRP 157 HB2 -0.03 0.08 0.00 -0.04 3.23 3.24 1wn1A1 TRP 157 HB3 -0.03 -0.05 -0.05 -0.04 3.23 3.06 1wn1A1 TRP 157 HD1 -0.04 0.01 -0.32 -0.04 7.22 6.84 1wn1A1 TRP 157 HE1 -0.04 -0.03 -0.09 -0.04 10.20 9.99 1wn1A1 TRP 157 HE3 -0.03 -0.02 -0.05 -0.04 7.59 7.45 1wn1A1 TRP 157 HZ2 -0.05 -0.01 -0.11 -0.04 7.44 7.23 1wn1A1 TRP 157 HZ3 -0.06 -0.02 -0.13 -0.04 7.13 6.89 1wn1A1 TRP 157 HH2 -0.08 0.05 -0.25 -0.04 7.19 6.86 1wn1A1 ASP 158 H 0.13 0.14 0.11 -0.55 8.40 8.23 1wn1A1 ASP 158 HA 0.07 0.09 0.64 -0.75 4.63 4.68 1wn1A1 ASP 158 HB2 0.04 0.05 0.09 -0.04 2.71 2.86 1wn1A1 ASP 158 HB3 0.03 0.00 0.21 -0.04 2.70 2.90 1wn1A1 LEU 159 H 0.07 0.25 0.10 -0.55 8.37 8.25 1wn1A1 LEU 159 HA 0.08 0.14 0.48 -0.75 4.35 4.29 1wn1A1 LEU 159 HB2 0.06 0.01 0.02 -0.04 1.64 1.69 1wn1A1 LEU 159 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.56 1wn1A1 LEU 159 HG 0.13 -0.05 -0.08 -0.04 1.64 1.60 1wn1A1 LEU 159 HD13 0.20 0.11 -0.26 -0.04 0.93 0.94 1wn1A1 LEU 159 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 1wn1A1 ILE 160 H 0.03 0.05 -0.17 -0.55 8.25 7.61 1wn1A1 ILE 160 HA 0.02 0.08 0.31 -0.75 4.18 3.85 1wn1A1 ILE 160 HB 0.01 0.03 -0.02 -0.04 1.89 1.88 1wn1A1 ILE 160 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 1wn1A1 ILE 160 HG13 0.01 0.03 0.01 -0.04 1.21 1.23 1wn1A1 ILE 160 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 1wn1A1 ILE 160 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.81 1wn1A1 GLY 161 H 0.02 0.80 0.34 -0.55 8.43 9.04 1wn1A1 GLY 161 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 1wn1A1 GLY 161 HA3 0.01 0.06 0.46 -0.51 4.01 4.03 1wn1A1 MET 162 H 0.02 0.39 -0.78 -0.55 8.47 7.55 1wn1A1 MET 162 HA 0.01 -0.01 0.46 -0.75 4.52 4.22 1wn1A1 MET 162 HB2 0.02 0.11 -0.02 -0.04 2.15 2.23 1wn1A1 MET 162 HB3 0.04 0.05 0.08 -0.04 2.03 2.16 1wn1A1 MET 162 HG2 0.02 0.04 -0.17 -0.04 2.63 2.48 1wn1A1 MET 162 HG3 -0.01 -0.03 -0.04 -0.04 2.56 2.43 1wn1A1 MET 162 HE3 -0.02 0.02 -0.11 -0.04 2.10 1.94 1wn1A1 LYS 163 H 0.01 0.09 0.20 -0.55 8.42 8.17 1wn1A1 LYS 163 HA 0.03 0.27 0.43 -0.75 4.32 4.29 1wn1A1 LYS 163 HB2 0.02 -0.14 0.10 -0.04 1.87 1.81 1wn1A1 LYS 163 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1wn1A1 LYS 163 HG2 0.02 0.12 -0.07 -0.04 1.46 1.49 1wn1A1 LYS 163 HG3 0.01 0.03 0.11 -0.04 1.46 1.56 1wn1A1 LYS 163 HD2 0.01 -0.06 0.05 -0.04 1.69 1.65 1wn1A1 LYS 163 HD3 0.02 -0.05 0.13 -0.04 1.68 1.73 1wn1A1 LYS 163 HE2 0.01 -0.04 0.05 -0.04 2.99 2.97 1wn1A1 LYS 163 HE3 0.01 0.05 0.07 -0.04 2.99 3.08 1wn1A1 GLU 164 H 0.06 0.45 0.14 -0.55 8.60 8.71 1wn1A1 GLU 164 HA 0.08 0.05 0.34 -0.75 4.29 4.01 1wn1A1 GLU 164 HB2 0.10 0.04 0.18 -0.04 2.09 2.37 1wn1A1 GLU 164 HB3 0.13 0.12 0.06 -0.04 1.99 2.26 1wn1A1 GLU 164 HG2 0.10 -0.02 -0.08 -0.04 2.34 2.30 1wn1A1 GLU 164 HG3 0.08 0.24 0.07 -0.04 2.34 2.68 1wn1A1 ARG 165 H 0.05 0.60 -0.03 -0.55 8.46 8.53 1wn1A1 ARG 165 HA 0.03 0.09 0.30 -0.75 4.34 4.01 1wn1A1 ARG 165 HB2 0.02 0.10 -0.09 -0.04 1.90 1.89 1wn1A1 ARG 165 HB3 0.02 -0.08 -0.06 -0.04 1.80 1.64 1wn1A1 ARG 165 HG2 0.01 -0.04 -0.12 -0.04 1.67 1.48 1wn1A1 ARG 165 HG3 0.01 0.10 -0.00 -0.04 1.67 1.73 1wn1A1 ARG 165 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1wn1A1 ARG 165 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.08 1wn1A1 GLU 166 H 0.02 0.08 -0.49 -0.55 8.60 7.67 1wn1A1 GLU 166 HA -0.01 0.05 0.38 -0.75 4.29 3.95 1wn1A1 GLU 166 HB2 0.00 0.14 0.08 -0.04 2.09 2.27 1wn1A1 GLU 166 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 1wn1A1 GLU 166 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.30 1wn1A1 GLU 166 HG3 0.00 -0.08 0.02 -0.04 2.34 2.25 1wn1A1 LEU 167 H 0.05 0.51 -0.13 -0.55 8.37 8.25 1wn1A1 LEU 167 HA 0.07 0.04 0.41 -0.75 4.35 4.11 1wn1A1 LEU 167 HB2 0.10 0.03 -0.01 -0.04 1.64 1.71 1wn1A1 LEU 167 HB3 0.10 0.06 0.07 -0.04 1.64 1.83 1wn1A1 LEU 167 HG 0.16 -0.01 -0.25 -0.04 1.64 1.50 1wn1A1 LEU 167 HD13 0.35 -0.01 -0.03 -0.04 0.93 1.20 1wn1A1 LEU 167 HD23 0.13 -0.00 -0.11 -0.04 0.89 0.87 1wn1A1 ALA 168 H 0.06 0.64 -0.13 -0.55 8.40 8.43 1wn1A1 ALA 168 HA 0.07 -0.01 0.24 -0.75 4.34 3.89 1wn1A1 ALA 168 HB3 0.05 0.05 0.00 -0.04 1.41 1.47 1wn1A1 LEU 169 H 0.02 0.49 -0.28 -0.55 8.37 8.05 1wn1A1 LEU 169 HA -0.00 0.00 0.42 -0.75 4.35 4.01 1wn1A1 LEU 169 HB2 -0.01 0.05 0.11 -0.04 1.64 1.74 1wn1A1 LEU 169 HB3 -0.03 0.14 0.15 -0.04 1.64 1.86 1wn1A1 LEU 169 HG -0.04 -0.01 -0.23 -0.04 1.64 1.32 1wn1A1 LEU 169 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 1wn1A1 LEU 169 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1wn1A1 LYS 170 H -0.02 0.51 -0.13 -0.55 8.42 8.23 1wn1A1 LYS 170 HA -0.09 -0.02 0.39 -0.75 4.32 3.84 1wn1A1 LYS 170 HB2 -0.07 0.14 0.15 -0.04 1.87 2.05 1wn1A1 LYS 170 HB3 -0.55 -0.04 -0.02 -0.04 1.79 1.14 1wn1A1 LYS 170 HG2 -0.32 -0.06 0.02 -0.04 1.46 1.07 1wn1A1 LYS 170 HG3 -0.18 0.13 0.07 -0.04 1.46 1.43 1wn1A1 LYS 170 HD2 -0.38 0.01 -0.05 -0.04 1.69 1.22 1wn1A1 LYS 170 HD3 -1.01 -0.01 -0.03 -0.04 1.68 0.58 1wn1A1 LYS 170 HE2 -0.19 -0.01 -0.06 -0.04 2.99 2.69 1wn1A1 LYS 170 HE3 -0.29 0.00 -0.05 -0.04 2.99 2.61 1wn1A1 ILE 171 H 0.09 0.57 -0.23 -0.55 8.25 8.13 1wn1A1 ILE 171 HA 0.09 0.02 0.40 -0.75 4.18 3.93 1wn1A1 ILE 171 HB 0.00 0.14 0.12 -0.04 1.89 2.11 1wn1A1 ILE 171 HG12 -0.06 -0.02 -0.05 -0.04 1.49 1.31 1wn1A1 ILE 171 HG13 0.20 0.14 -0.04 -0.04 1.21 1.47 1wn1A1 ILE 171 HG23 -0.37 -0.02 -0.14 -0.04 0.93 0.36 1wn1A1 ILE 171 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.71 1wn1A1 GLU 172 H 0.00 0.62 -0.09 -0.55 8.60 8.59 1wn1A1 GLU 172 HA -0.04 -0.03 0.38 -0.75 4.29 3.85 1wn1A1 GLU 172 HB2 -0.02 -0.00 0.17 -0.04 2.09 2.19 1wn1A1 GLU 172 HB3 -0.01 0.19 0.30 -0.04 1.99 2.42 1wn1A1 GLU 172 HG2 -0.01 0.01 -0.32 -0.04 2.34 1.98 1wn1A1 GLU 172 HG3 -0.02 -0.08 -0.00 -0.04 2.34 2.19 1wn1A1 LEU 173 H -0.01 0.69 -0.02 -0.55 8.37 8.48 1wn1A1 LEU 173 HA -0.00 -0.01 0.38 -0.75 4.35 3.97 1wn1A1 LEU 173 HB2 -0.02 0.07 0.12 -0.04 1.64 1.77 1wn1A1 LEU 173 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.56 1wn1A1 LEU 173 HG -0.02 0.14 0.06 -0.04 1.64 1.78 1wn1A1 LEU 173 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1wn1A1 LEU 173 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.80 1wn1A1 LEU 174 H 0.06 0.66 -0.15 -0.55 8.37 8.39 1wn1A1 LEU 174 HA 0.06 -0.00 0.39 -0.75 4.35 4.05 1wn1A1 LEU 174 HB2 0.24 0.05 0.11 -0.04 1.64 2.00 1wn1A1 LEU 174 HB3 0.09 0.07 0.11 -0.04 1.64 1.88 1wn1A1 LEU 174 HG 0.04 -0.04 -0.13 -0.04 1.64 1.47 1wn1A1 LEU 174 HD13 0.11 -0.01 0.03 -0.04 0.93 1.02 1wn1A1 LEU 174 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 1wn1A1 ILE 175 H -0.00 0.62 -0.22 -0.55 8.25 8.10 1wn1A1 ILE 175 HA 0.02 -0.00 0.35 -0.75 4.18 3.79 1wn1A1 ILE 175 HB -0.02 0.18 0.13 -0.04 1.89 2.14 1wn1A1 ILE 175 HG12 -0.02 -0.07 -0.10 -0.04 1.49 1.26 1wn1A1 ILE 175 HG13 -0.11 0.19 0.02 -0.04 1.21 1.27 1wn1A1 ILE 175 HG23 0.02 -0.04 -0.28 -0.04 0.93 0.59 1wn1A1 ILE 175 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.68 1wn1A1 ARG 176 H 0.01 0.51 -0.15 -0.55 8.46 8.28 1wn1A1 ARG 176 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 1wn1A1 ARG 176 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 1wn1A1 ARG 176 HB3 0.00 -0.02 0.03 -0.04 1.80 1.78 1wn1A1 ARG 176 HG2 -0.00 -0.12 0.03 -0.04 1.67 1.53 1wn1A1 ARG 176 HG3 -0.01 0.14 0.02 -0.04 1.67 1.78 1wn1A1 ARG 176 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.06 1wn1A1 ARG 176 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.06 1wn1A1 GLU 177 H 0.03 0.34 -0.40 -0.55 8.60 8.03 1wn1A1 GLU 177 HA 0.03 0.01 0.48 -0.75 4.29 4.06 1wn1A1 GLU 177 HB2 0.03 -0.01 0.10 -0.04 2.09 2.16 1wn1A1 GLU 177 HB3 0.04 0.13 0.21 -0.04 1.99 2.34 1wn1A1 GLU 177 HG2 0.04 0.01 -0.19 -0.04 2.34 2.16 1wn1A1 GLU 177 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 1wn1A1 LEU 178 H 0.05 0.52 0.00 -0.55 8.37 8.40 1wn1A1 LEU 178 HA 0.10 0.05 0.46 -0.75 4.35 4.20 1wn1A1 LEU 178 HB2 0.05 0.12 0.12 -0.04 1.64 1.89 1wn1A1 LEU 178 HB3 0.05 -0.08 0.04 -0.04 1.64 1.61 1wn1A1 LEU 178 HG 0.02 -0.07 0.02 -0.04 1.64 1.57 1wn1A1 LEU 178 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1wn1A1 LEU 178 HD23 0.02 0.04 -0.05 -0.04 0.89 0.85 1wn1A1 SER 179 H 0.10 0.36 -0.38 -0.55 8.46 7.99 1wn1A1 SER 179 HA 0.42 0.12 0.77 -0.75 4.49 5.04 1wn1A1 SER 179 HB2 0.36 0.05 0.26 -0.04 3.95 4.58 1wn1A1 SER 179 HB3 0.25 -0.01 -0.21 -0.04 3.93 3.92 1wn1A1 ASP 180 H 0.09 0.47 0.34 -0.55 8.40 8.76 1wn1A1 ASP 180 HA -0.07 0.15 0.63 -0.75 4.63 4.58 1wn1A1 ASP 180 HB2 -0.06 0.07 -0.04 -0.04 2.71 2.63 1wn1A1 ASP 180 HB3 -0.11 -0.03 0.09 -0.04 2.70 2.60 1wn1A1 GLY 181 H 0.05 0.10 -0.14 -0.55 8.43 7.89 1wn1A1 GLY 181 HA2 0.00 0.03 0.20 -0.51 4.01 3.74 1wn1A1 GLY 181 HA3 -0.01 0.16 0.68 -0.51 4.01 4.33 1wn1A1 ILE 182 H -0.02 0.09 0.08 -0.55 8.25 7.85 1wn1A1 ILE 182 HA -0.05 0.19 0.59 -0.75 4.18 4.16 1wn1A1 ILE 182 HB -0.14 0.15 0.07 -0.04 1.89 1.92 1wn1A1 ILE 182 HG12 -0.02 -0.03 0.08 -0.04 1.49 1.47 1wn1A1 ILE 182 HG13 -0.03 -0.01 -0.10 -0.04 1.21 1.03 1wn1A1 ILE 182 HG23 -0.06 0.01 0.10 -0.04 0.93 0.93 1wn1A1 ILE 182 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 1wn1A1 ALA 183 H -0.14 0.49 0.12 -0.55 8.40 8.33 1wn1A1 ALA 183 HA 0.04 0.10 0.43 -0.75 4.34 4.16 1wn1A1 ALA 183 HB3 0.14 0.00 -0.14 -0.04 1.41 1.37 1wn1A1 PHE 184 H -0.36 0.30 0.06 -0.55 8.34 7.79 1wn1A1 PHE 184 HA -0.02 0.06 0.34 -0.75 4.62 4.25 1wn1A1 PHE 184 HB2 -0.03 -0.01 0.04 -0.04 3.15 3.10 1wn1A1 PHE 184 HB3 -0.06 0.09 -0.13 -0.04 3.06 2.92 1wn1A1 PHE 184 HD2 -0.02 0.10 -0.37 -0.04 7.28 6.95 1wn1A1 PHE 184 HE2 0.01 0.12 -0.24 -0.04 7.38 7.23 1wn1A1 PHE 184 HZ -0.02 0.07 -0.40 -0.04 7.32 6.94 1wn1A1 GLU 185 H 0.18 0.10 0.07 -0.55 8.60 8.41 1wn1A1 GLU 185 HA -0.02 0.07 0.45 -0.75 4.29 4.03 1wn1A1 GLU 185 HB2 0.10 -0.02 0.14 -0.04 2.09 2.27 1wn1A1 GLU 185 HB3 0.05 0.12 0.02 -0.04 1.99 2.14 1wn1A1 GLU 185 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1wn1A1 GLU 185 HG3 0.05 -0.08 0.04 -0.04 2.34 2.31 1wn1A1 PRO 186 HA 0.04 0.17 0.57 -0.51 4.44 4.71 1wn1A1 PRO 186 HB2 0.04 -0.05 0.07 -0.04 2.28 2.31 1wn1A1 PRO 186 HB3 0.07 0.01 0.07 -0.04 2.02 2.13 1wn1A1 PRO 186 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 1wn1A1 PRO 186 HG3 -0.09 0.01 0.13 -0.04 2.03 2.04 1wn1A1 PRO 186 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1wn1A1 PRO 186 HD3 -0.09 0.14 0.33 -0.04 3.65 3.99 1wn1A1 ILE 187 H 0.21 0.75 0.41 -0.55 8.25 9.07 1wn1A1 ILE 187 HA 0.11 0.14 1.03 -0.75 4.18 4.71 1wn1A1 ILE 187 HB 0.17 -0.05 0.15 -0.04 1.89 2.12 1wn1A1 ILE 187 HG12 0.10 0.02 -0.04 -0.04 1.49 1.52 1wn1A1 ILE 187 HG13 0.24 0.09 -0.14 -0.04 1.21 1.36 1wn1A1 ILE 187 HG23 0.12 0.00 -0.19 -0.04 0.93 0.82 1wn1A1 ILE 187 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 1wn1A1 VAL 188 H 0.12 0.23 0.09 -0.55 8.24 8.13 1wn1A1 VAL 188 HA 0.15 0.40 0.89 -0.75 4.13 4.81 1wn1A1 VAL 188 HB 0.11 -0.06 0.10 -0.04 2.12 2.23 1wn1A1 VAL 188 HG13 0.11 -0.02 -0.16 -0.04 0.97 0.87 1wn1A1 VAL 188 HG23 0.12 -0.01 -0.25 -0.04 0.95 0.77 1wn1A1 ALA 189 H 0.14 0.53 0.12 -0.55 8.40 8.65 1wn1A1 ALA 189 HA 0.18 0.06 0.75 -0.75 4.34 4.57 1wn1A1 ALA 189 HB3 0.13 0.04 -0.27 -0.04 1.41 1.27 1wn1A1 SER 190 H 0.00 0.12 0.04 -0.55 8.46 8.08 1wn1A1 SER 190 HA 0.04 0.40 1.09 -0.75 4.49 5.26 1wn1A1 SER 190 HB2 0.03 0.02 -0.04 -0.04 3.95 3.92 1wn1A1 SER 190 HB3 0.06 0.04 -0.12 -0.04 3.93 3.87 1wn1A1 GLY 191 H 0.02 0.61 0.35 -0.55 8.43 8.87 1wn1A1 GLY 191 HA2 0.00 0.01 0.54 -0.51 4.01 4.05 1wn1A1 GLY 191 HA3 -0.00 -0.00 0.49 -0.51 4.01 3.98 1wn1A1 GLU 192 H -0.02 0.15 0.21 -0.55 8.60 8.40 1wn1A1 GLU 192 HA -0.01 0.17 0.12 -0.75 4.29 3.82 1wn1A1 GLU 192 HB2 -0.01 -0.12 -0.00 -0.04 2.09 1.92 1wn1A1 GLU 192 HB3 -0.01 0.16 -0.09 -0.04 1.99 2.01 1wn1A1 GLU 192 HG2 -0.03 0.00 -0.15 -0.04 2.34 2.13 1wn1A1 GLU 192 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1wn1A1 ASN 193 H -0.08 0.56 -0.15 -0.55 8.53 8.31 1wn1A1 ASN 193 HA -0.18 0.09 0.52 -0.75 4.76 4.44 1wn1A1 ASN 193 HB2 -0.31 0.04 0.07 -0.04 2.88 2.64 1wn1A1 ASN 193 HB3 -1.32 0.02 0.06 -0.04 2.79 1.51 1wn1A1 ASN 193 HD21 -0.01 -0.03 0.04 -0.04 7.03 7.00 1wn1A1 ASN 193 HD22 -0.11 -0.05 0.06 -0.04 7.74 7.60 1wn1A1 ALA 194 H -0.03 0.31 -0.82 -0.55 8.40 7.31 1wn1A1 ALA 194 HA 0.08 0.09 0.12 -0.75 4.34 3.88 1wn1A1 ALA 194 HB3 0.04 0.05 -0.10 -0.04 1.41 1.35 1wn1A1 ALA 195 H 0.03 0.18 -1.02 -0.55 8.40 7.05 1wn1A1 ALA 195 HA 0.21 0.24 0.29 -0.75 4.34 4.32 1wn1A1 ALA 195 HB3 0.06 -0.02 -0.17 -0.04 1.41 1.24 1wn1A1 ASN 196 H 0.06 0.32 -0.33 -0.55 8.53 8.04 1wn1A1 ASN 196 HA 0.03 0.21 0.74 -0.75 4.76 4.98 1wn1A1 ASN 196 HB2 0.07 -0.02 -0.00 -0.04 2.88 2.89 1wn1A1 ASN 196 HB3 0.13 0.05 0.13 -0.04 2.79 3.06 1wn1A1 ASN 196 HD21 0.11 0.06 -0.24 -0.04 7.03 6.91 1wn1A1 ASN 196 HD22 0.15 -0.02 -0.10 -0.04 7.74 7.73 1wn1A1 PRO 197 HA -0.08 0.11 0.23 -0.51 4.44 4.18 1wn1A1 PRO 197 HB2 0.10 -0.02 -0.07 -0.04 2.28 2.25 1wn1A1 PRO 197 HB3 -0.18 0.05 -0.05 -0.04 2.02 1.80 1wn1A1 PRO 197 HG2 -0.41 -0.00 -0.01 -0.04 2.03 1.56 1wn1A1 PRO 197 HG3 -1.95 0.08 -0.08 -0.04 2.03 0.04 1wn1A1 PRO 197 HD2 -0.07 0.00 0.16 -0.04 3.68 3.73 1wn1A1 PRO 197 HD3 -0.17 0.62 0.32 -0.04 3.65 4.37 1wn1A1 HIS 198 H 0.18 0.04 -0.43 -0.55 8.41 7.65 1wn1A1 HIS 198 HA 0.00 0.25 0.68 -0.75 4.63 4.81 1wn1A1 HIS 198 HB2 -0.01 -0.05 -0.02 -0.04 3.26 3.14 1wn1A1 HIS 198 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.23 1wn1A1 HIS 198 HD2 -0.03 -0.02 -0.03 -0.04 6.97 6.84 1wn1A1 HIS 198 HE1 -0.06 0.01 -0.11 -0.04 7.75 7.54 1wn1A1 HIS 199 H 0.18 0.58 -0.51 -0.55 8.41 8.11 1wn1A1 HIS 199 HA 0.06 -0.08 0.32 -0.75 4.63 4.17 1wn1A1 HIS 199 HB2 0.06 0.08 0.13 -0.04 3.26 3.49 1wn1A1 HIS 199 HB3 0.06 0.04 -0.05 -0.04 3.20 3.21 1wn1A1 HIS 199 HD2 0.06 0.08 -0.23 -0.04 6.97 6.83 1wn1A1 HIS 199 HE1 0.04 -0.07 0.02 -0.04 7.75 7.69 1wn1A1 GLU 200 H -0.51 0.08 0.13 -0.55 8.60 7.76 1wn1A1 GLU 200 HA -0.15 0.25 0.82 -0.75 4.29 4.46 1wn1A1 GLU 200 HB2 -0.07 0.08 0.01 -0.04 2.09 2.06 1wn1A1 GLU 200 HB3 -0.14 -0.10 0.16 -0.04 1.99 1.86 1wn1A1 GLU 200 HG2 -0.07 0.06 -0.16 -0.04 2.34 2.13 1wn1A1 GLU 200 HG3 -0.04 0.06 0.02 -0.04 2.34 2.34 1wn1A1 PRO 201 HA 0.07 -0.01 0.44 -0.51 4.44 4.42 1wn1A1 PRO 201 HB2 0.04 -0.04 -0.13 -0.04 2.28 2.10 1wn1A1 PRO 201 HB3 0.07 -0.03 0.11 -0.04 2.02 2.14 1wn1A1 PRO 201 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1wn1A1 PRO 201 HG3 0.04 0.26 0.13 -0.04 2.03 2.42 1wn1A1 PRO 201 HD2 -0.05 0.14 0.26 -0.04 3.68 3.99 1wn1A1 PRO 201 HD3 0.01 0.04 0.22 -0.04 3.65 3.88 1wn1A1 GLY 202 H 0.16 0.02 0.21 -0.55 8.43 8.27 1wn1A1 GLY 202 HA2 0.02 0.30 0.93 -0.51 4.01 4.76 1wn1A1 GLY 202 HA3 0.07 -0.01 0.47 -0.51 4.01 4.03 1wn1A1 GLU 203 H 0.05 0.20 0.19 -0.55 8.60 8.49 1wn1A1 GLU 203 HA 0.03 0.11 0.70 -0.75 4.29 4.38 1wn1A1 GLU 203 HB2 0.03 0.02 0.09 -0.04 2.09 2.18 1wn1A1 GLU 203 HB3 0.02 0.04 0.17 -0.04 1.99 2.18 1wn1A1 GLU 203 HG2 0.02 -0.02 0.07 -0.04 2.34 2.38 1wn1A1 GLU 203 HG3 0.02 0.06 0.04 -0.04 2.34 2.41 1wn1A1 ARG 204 H 0.07 -0.00 -0.17 -0.55 8.46 7.80 1wn1A1 ARG 204 HA 0.03 0.07 0.45 -0.75 4.34 4.14 1wn1A1 ARG 204 HB2 0.05 0.00 0.11 -0.04 1.90 2.02 1wn1A1 ARG 204 HB3 0.06 -0.07 0.08 -0.04 1.80 1.82 1wn1A1 ARG 204 HG2 0.03 0.10 -0.35 -0.04 1.67 1.41 1wn1A1 ARG 204 HG3 0.02 0.03 0.03 -0.04 1.67 1.70 1wn1A1 ARG 204 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 1wn1A1 ARG 204 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1wn1A1 LYS 205 H 0.02 0.11 0.19 -0.55 8.42 8.18 1wn1A1 LYS 205 HA 0.03 0.13 0.40 -0.75 4.32 4.13 1wn1A1 LYS 205 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 1wn1A1 LYS 205 HB3 0.02 0.04 -0.12 -0.04 1.79 1.69 1wn1A1 LYS 205 HG2 0.01 0.23 0.01 -0.04 1.46 1.67 1wn1A1 LYS 205 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 1wn1A1 LYS 205 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1wn1A1 LYS 205 HD3 0.01 -0.07 0.04 -0.04 1.68 1.63 1wn1A1 LYS 205 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1wn1A1 LYS 205 HE3 0.01 -0.05 0.06 -0.04 2.99 2.97 1wn1A1 ILE 206 H 0.03 0.64 -0.00 -0.55 8.25 8.38 1wn1A1 ILE 206 HA 0.03 -0.04 0.42 -0.75 4.18 3.84 1wn1A1 ILE 206 HB 0.04 0.25 0.16 -0.04 1.89 2.30 1wn1A1 ILE 206 HG12 0.05 -0.12 -0.09 -0.04 1.49 1.29 1wn1A1 ILE 206 HG13 0.05 0.09 0.00 -0.04 1.21 1.32 1wn1A1 ILE 206 HG23 0.04 -0.05 -0.24 -0.04 0.93 0.64 1wn1A1 ILE 206 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 1wn1A1 ARG 207 H 0.02 0.20 0.20 -0.55 8.46 8.33 1wn1A1 ARG 207 HA 0.02 0.07 0.83 -0.75 4.34 4.50 1wn1A1 ARG 207 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 1wn1A1 ARG 207 HB3 0.01 0.05 -0.17 -0.04 1.80 1.65 1wn1A1 ARG 207 HG2 0.01 -0.13 0.01 -0.04 1.67 1.52 1wn1A1 ARG 207 HG3 0.01 0.27 -0.14 -0.04 1.67 1.77 1wn1A1 ARG 207 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1wn1A1 ARG 207 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1wn1A1 LYS 208 H 0.01 0.10 0.14 -0.55 8.42 8.11 1wn1A1 LYS 208 HA 0.01 0.11 0.43 -0.75 4.32 4.11 1wn1A1 LYS 208 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1wn1A1 LYS 208 HB3 0.00 0.04 0.02 -0.04 1.79 1.82 1wn1A1 LYS 208 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.31 1wn1A1 LYS 208 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 1wn1A1 LYS 208 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1wn1A1 LYS 208 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1wn1A1 LYS 208 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1wn1A1 LYS 208 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 1wn1A1 GLY 209 H 0.00 0.67 0.26 -0.55 8.43 8.81 1wn1A1 GLY 209 HA2 -0.00 0.21 0.26 -0.51 4.01 3.96 1wn1A1 GLY 209 HA3 0.00 0.07 0.61 -0.51 4.01 4.19 1wn1A1 ASP 210 H 0.01 0.22 -0.21 -0.55 8.40 7.88 1wn1A1 ASP 210 HA 0.01 0.08 0.84 -0.75 4.63 4.81 1wn1A1 ASP 210 HB2 0.02 0.41 0.21 -0.04 2.71 3.31 1wn1A1 ASP 210 HB3 0.02 -0.04 -0.04 -0.04 2.70 2.60 1wn1A1 ILE 211 H 0.01 0.14 0.37 -0.55 8.25 8.22 1wn1A1 ILE 211 HA 0.03 0.25 0.97 -0.75 4.18 4.67 1wn1A1 ILE 211 HB 0.01 -0.07 0.11 -0.04 1.89 1.90 1wn1A1 ILE 211 HG12 0.05 0.03 0.01 -0.04 1.49 1.55 1wn1A1 ILE 211 HG13 0.04 0.19 0.08 -0.04 1.21 1.48 1wn1A1 ILE 211 HG23 0.01 -0.02 0.10 -0.04 0.93 0.98 1wn1A1 ILE 211 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 1wn1A1 ILE 212 H 0.06 0.67 0.31 -0.55 8.25 8.74 1wn1A1 ILE 212 HA 0.06 0.27 1.13 -0.75 4.18 4.89 1wn1A1 ILE 212 HB 0.08 -0.03 0.01 -0.04 1.89 1.91 1wn1A1 ILE 212 HG12 0.05 -0.05 -0.26 -0.04 1.49 1.19 1wn1A1 ILE 212 HG13 0.05 -0.04 -0.62 -0.04 1.21 0.55 1wn1A1 ILE 212 HG23 0.10 0.01 -0.31 -0.04 0.93 0.68 1wn1A1 ILE 212 HD13 0.06 0.00 -0.17 -0.04 0.88 0.73 1wn1A1 ILE 213 H 0.09 0.60 0.28 -0.55 8.25 8.66 1wn1A1 ILE 213 HA 0.09 0.16 0.84 -0.75 4.18 4.51 1wn1A1 ILE 213 HB 0.12 -0.07 0.12 -0.04 1.89 2.02 1wn1A1 ILE 213 HG12 0.06 -0.03 -0.10 -0.04 1.49 1.38 1wn1A1 ILE 213 HG13 0.07 -0.02 -0.10 -0.04 1.21 1.11 1wn1A1 ILE 213 HG23 0.12 0.02 -0.27 -0.04 0.93 0.75 1wn1A1 ILE 213 HD13 0.14 -0.00 -0.34 -0.04 0.88 0.64 1wn1A1 LEU 214 H 0.11 0.79 0.43 -0.55 8.37 9.15 1wn1A1 LEU 214 HA 0.19 0.20 0.96 -0.75 4.35 4.95 1wn1A1 LEU 214 HB2 0.21 -0.00 0.24 -0.04 1.64 2.05 1wn1A1 LEU 214 HB3 0.34 -0.02 0.02 -0.04 1.64 1.93 1wn1A1 LEU 214 HG 0.16 0.04 -0.23 -0.04 1.64 1.57 1wn1A1 LEU 214 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.03 1wn1A1 LEU 214 HD23 0.15 0.01 -0.14 -0.04 0.89 0.86 1wn1A1 ASP 215 H 0.21 0.60 0.25 -0.55 8.40 8.91 1wn1A1 ASP 215 HA 0.00 0.33 1.08 -0.75 4.63 5.29 1wn1A1 ASP 215 HB2 0.10 -0.02 -0.15 -0.04 2.71 2.60 1wn1A1 ASP 215 HB3 0.17 -0.03 0.12 -0.04 2.70 2.91 1wn1A1 TYR 216 H -0.34 0.56 0.28 -0.55 8.29 8.24 1wn1A1 TYR 216 HA -0.37 0.13 0.63 -0.75 4.56 4.20 1wn1A1 TYR 216 HB2 -0.17 -0.00 0.08 -0.04 3.06 2.93 1wn1A1 TYR 216 HB3 -0.04 0.01 -0.17 -0.04 2.98 2.74 1wn1A1 TYR 216 HD2 0.01 -0.03 -0.36 -0.04 7.15 6.72 1wn1A1 TYR 216 HE2 0.04 -0.00 -0.10 -0.04 6.85 6.75 1wn1A1 GLY 217 H -0.36 0.27 0.23 -0.55 8.43 8.03 1wn1A1 GLY 217 HA2 0.05 0.02 0.57 -0.51 4.01 4.14 1wn1A1 GLY 217 HA3 0.11 0.26 0.41 -0.51 4.01 4.28 1wn1A1 ALA 218 H 0.08 0.14 0.17 -0.55 8.40 8.25 1wn1A1 ALA 218 HA 0.05 0.25 1.00 -0.75 4.34 4.88 1wn1A1 ALA 218 HB3 0.10 0.03 -0.01 -0.04 1.41 1.49 1wn1A1 ARG 219 H 0.10 0.35 0.20 -0.55 8.46 8.57 1wn1A1 ARG 219 HA 0.13 0.35 0.73 -0.75 4.34 4.80 1wn1A1 ARG 219 HB2 0.03 0.07 -0.16 -0.04 1.90 1.80 1wn1A1 ARG 219 HB3 0.02 -0.16 -0.27 -0.04 1.80 1.34 1wn1A1 ARG 219 HG2 0.04 0.05 -0.33 -0.04 1.67 1.39 1wn1A1 ARG 219 HG3 0.03 0.06 -0.64 -0.04 1.67 1.08 1wn1A1 ARG 219 HD2 -0.01 0.06 -0.14 -0.04 3.22 3.09 1wn1A1 ARG 219 HD3 -0.03 -0.08 -0.21 -0.04 3.22 2.86 1wn1A1 TRP 220 H 0.29 0.77 0.05 -0.55 7.97 8.53 1wn1A1 TRP 220 HA 0.08 0.06 0.90 -0.75 4.62 4.92 1wn1A1 TRP 220 HB2 0.12 0.00 -0.16 -0.04 3.23 3.15 1wn1A1 TRP 220 HB3 0.15 0.13 0.12 -0.04 3.23 3.58 1wn1A1 TRP 220 HD1 0.10 -0.05 -0.06 -0.04 7.22 7.17 1wn1A1 TRP 220 HE1 -0.05 -0.01 -0.04 -0.04 10.20 10.06 1wn1A1 TRP 220 HE3 0.12 -0.02 0.08 -0.04 7.59 7.74 1wn1A1 TRP 220 HZ2 -0.10 -0.02 -0.01 -0.04 7.44 7.27 1wn1A1 TRP 220 HZ3 0.14 0.24 0.10 -0.04 7.13 7.56 1wn1A1 TRP 220 HH2 0.14 0.02 0.01 -0.04 7.19 7.31 1wn1A1 LYS 221 H -0.38 0.19 0.07 -0.55 8.42 7.74 1wn1A1 LYS 221 HA -0.16 0.06 0.32 -0.75 4.32 3.79 1wn1A1 LYS 221 HB2 0.14 0.14 -0.08 -0.04 1.87 2.03 1wn1A1 LYS 221 HB3 0.09 0.02 0.21 -0.04 1.79 2.07 1wn1A1 LYS 221 HG2 -0.78 -0.04 -0.03 -0.04 1.46 0.56 1wn1A1 LYS 221 HG3 -0.11 0.02 -0.04 -0.04 1.46 1.28 1wn1A1 LYS 221 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1wn1A1 LYS 221 HD3 -0.15 0.01 0.05 -0.04 1.68 1.55 1wn1A1 LYS 221 HE2 -0.36 0.01 0.01 -0.04 2.99 2.61 1wn1A1 LYS 221 HE3 -0.14 0.00 -0.00 -0.04 2.99 2.81 1wn1A1 GLY 222 H -0.06 0.05 -0.33 -0.55 8.43 7.55 1wn1A1 GLY 222 HA2 -0.17 0.00 0.24 -0.51 4.01 3.58 1wn1A1 GLY 222 HA3 -0.17 0.12 0.45 -0.51 4.01 3.90 1wn1A1 TYR 223 H 0.33 0.50 -0.57 -0.55 8.29 8.00 1wn1A1 TYR 223 HA 0.09 0.22 0.62 -0.75 4.56 4.74 1wn1A1 TYR 223 HB2 0.18 0.06 -0.06 -0.04 3.06 3.20 1wn1A1 TYR 223 HB3 0.11 0.03 -0.11 -0.04 2.98 2.97 1wn1A1 TYR 223 HD2 0.12 0.15 -0.03 -0.04 7.15 7.35 1wn1A1 TYR 223 HE2 0.16 0.02 0.00 -0.04 6.85 6.98 1wn1A1 CYS 224 H 0.10 0.63 0.22 -0.55 8.50 8.91 1wn1A1 CYS 224 HA 0.12 0.32 0.91 -0.75 4.58 5.18 1wn1A1 CYS 224 HB2 0.08 -0.05 -0.14 -0.04 2.97 2.82 1wn1A1 CYS 224 HB3 0.11 0.04 -0.08 -0.04 2.97 3.00 1wn1A1 SER 225 H 0.11 0.51 0.32 -0.55 8.46 8.85 1wn1A1 SER 225 HA 0.05 0.15 0.63 -0.75 4.49 4.57 1wn1A1 SER 225 HB2 0.01 -0.04 -0.11 -0.04 3.95 3.78 1wn1A1 SER 225 HB3 0.05 -0.05 -0.56 -0.04 3.93 3.33 1wn1A1 ASP 226 H 0.02 0.22 -0.05 -0.55 8.40 8.04 1wn1A1 ASP 226 HA 0.18 0.15 0.68 -0.75 4.63 4.89 1wn1A1 ASP 226 HB2 0.14 0.00 -0.28 -0.04 2.71 2.54 1wn1A1 ASP 226 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 1wn1A1 ILE 227 H -0.15 0.54 0.27 -0.55 8.25 8.37 1wn1A1 ILE 227 HA -0.13 0.28 0.90 -0.75 4.18 4.48 1wn1A1 ILE 227 HB -0.16 -0.13 -0.05 -0.04 1.89 1.51 1wn1A1 ILE 227 HG12 -0.25 0.01 0.04 -0.04 1.49 1.25 1wn1A1 ILE 227 HG13 -0.17 0.26 0.24 -0.04 1.21 1.51 1wn1A1 ILE 227 HG23 -0.59 0.03 -0.13 -0.04 0.93 0.20 1wn1A1 ILE 227 HD13 -0.17 -0.02 -0.06 -0.04 0.88 0.58 1wn1A1 THR 228 H -0.16 0.42 0.31 -0.55 8.28 8.29 1wn1A1 THR 228 HA -0.12 0.42 0.98 -0.75 4.39 4.91 1wn1A1 THR 228 HB -0.05 -0.13 -0.09 -0.04 4.32 4.00 1wn1A1 THR 228 HG23 0.01 0.05 -0.23 -0.04 1.22 1.00 1wn1A1 ARG 229 H -0.05 0.59 0.43 -0.55 8.46 8.87 1wn1A1 ARG 229 HA -0.13 0.16 0.93 -0.75 4.34 4.55 1wn1A1 ARG 229 HB2 -0.27 -0.06 0.07 -0.04 1.90 1.60 1wn1A1 ARG 229 HB3 -0.27 0.03 0.03 -0.04 1.80 1.54 1wn1A1 ARG 229 HG2 -0.43 -0.06 -0.35 -0.04 1.67 0.79 1wn1A1 ARG 229 HG3 -1.35 -0.07 -0.07 -0.04 1.67 0.13 1wn1A1 ARG 229 HD2 -0.36 0.13 0.08 -0.04 3.22 3.03 1wn1A1 ARG 229 HD3 -0.23 0.01 0.23 -0.04 3.22 3.20 1wn1A1 THR 230 H 0.08 0.26 0.22 -0.55 8.28 8.29 1wn1A1 THR 230 HA 0.10 0.30 1.19 -0.75 4.39 5.23 1wn1A1 THR 230 HB 0.14 -0.01 0.15 -0.04 4.32 4.56 1wn1A1 THR 230 HG23 0.11 0.00 -0.08 -0.04 1.22 1.20 1wn1A1 ILE 231 H 0.12 0.48 0.35 -0.55 8.25 8.65 1wn1A1 ILE 231 HA 0.07 0.22 1.12 -0.75 4.18 4.84 1wn1A1 ILE 231 HB 0.05 0.03 0.14 -0.04 1.89 2.08 1wn1A1 ILE 231 HG12 0.12 0.10 0.07 -0.04 1.49 1.73 1wn1A1 ILE 231 HG13 0.06 -0.09 -0.23 -0.04 1.21 0.91 1wn1A1 ILE 231 HG23 0.21 -0.00 -0.16 -0.04 0.93 0.94 1wn1A1 ILE 231 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.77 1wn1A1 GLY 232 H 0.00 0.69 0.44 -0.55 8.43 9.01 1wn1A1 GLY 232 HA2 0.01 0.21 1.05 -0.51 4.01 4.78 1wn1A1 GLY 232 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.78 1wn1A1 LEU 233 H 0.01 0.63 0.21 -0.55 8.37 8.68 1wn1A1 LEU 233 HA 0.00 -0.01 0.93 -0.75 4.35 4.52 1wn1A1 LEU 233 HB2 0.02 0.04 -0.01 -0.04 1.64 1.66 1wn1A1 LEU 233 HB3 0.01 -0.04 0.17 -0.04 1.64 1.74 1wn1A1 LEU 233 HG 0.01 -0.06 -0.17 -0.04 1.64 1.38 1wn1A1 LEU 233 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1wn1A1 LEU 233 HD23 0.02 -0.01 -0.34 -0.04 0.89 0.52 1wn1A1 GLY 234 H -0.01 -0.02 0.11 -0.55 8.43 7.98 1wn1A1 GLY 234 HA2 -0.01 0.06 0.31 -0.51 4.01 3.87 1wn1A1 GLY 234 HA3 -0.00 0.04 0.55 -0.51 4.01 4.09 1wn1A1 GLU 235 H -0.01 0.12 0.14 -0.55 8.60 8.30 1wn1A1 GLU 235 HA -0.02 0.14 0.75 -0.75 4.29 4.41 1wn1A1 GLU 235 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 1wn1A1 GLU 235 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 1wn1A1 GLU 235 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1wn1A1 GLU 235 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.34 1wn1A1 LEU 236 H -0.02 0.12 0.08 -0.55 8.37 8.00 1wn1A1 LEU 236 HA -0.01 0.19 0.57 -0.75 4.35 4.35 1wn1A1 LEU 236 HB2 -0.02 -0.01 -0.11 -0.04 1.64 1.46 1wn1A1 LEU 236 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1wn1A1 LEU 236 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 1wn1A1 LEU 236 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.73 1wn1A1 LEU 236 HD23 -0.00 -0.01 -0.34 -0.04 0.89 0.49 1wn1A1 ASP 237 H -0.01 0.19 0.16 -0.55 8.40 8.19 1wn1A1 ASP 237 HA -0.01 0.10 0.49 -0.75 4.63 4.45 1wn1A1 ASP 237 HB2 -0.01 0.15 0.19 -0.04 2.71 3.01 1wn1A1 ASP 237 HB3 -0.01 -0.08 0.19 -0.04 2.70 2.75 1wn1A1 GLU 238 H -0.00 0.20 0.19 -0.55 8.60 8.44 1wn1A1 GLU 238 HA -0.01 0.08 0.27 -0.75 4.29 3.88 1wn1A1 GLU 238 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1wn1A1 GLU 238 HB3 0.00 0.06 0.13 -0.04 1.99 2.14 1wn1A1 GLU 238 HG2 0.01 -0.15 0.01 -0.04 2.34 2.17 1wn1A1 GLU 238 HG3 0.01 0.06 -0.05 -0.04 2.34 2.32 1wn1A1 ARG 239 H 0.00 0.06 -0.32 -0.55 8.46 7.65 1wn1A1 ARG 239 HA 0.03 0.11 0.40 -0.75 4.34 4.12 1wn1A1 ARG 239 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.85 1wn1A1 ARG 239 HB3 0.00 0.07 -0.03 -0.04 1.80 1.80 1wn1A1 ARG 239 HG2 0.04 0.06 0.02 -0.04 1.67 1.75 1wn1A1 ARG 239 HG3 0.02 -0.07 0.03 -0.04 1.67 1.60 1wn1A1 ARG 239 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1wn1A1 ARG 239 HD3 0.02 0.04 -0.00 -0.04 3.22 3.24 1wn1A1 LEU 240 H -0.02 0.14 -0.14 -0.55 8.37 7.79 1wn1A1 LEU 240 HA -0.07 0.04 0.28 -0.75 4.35 3.85 1wn1A1 LEU 240 HB2 -0.02 0.13 0.08 -0.04 1.64 1.79 1wn1A1 LEU 240 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.53 1wn1A1 LEU 240 HG -0.03 -0.06 0.02 -0.04 1.64 1.53 1wn1A1 LEU 240 HD13 -0.01 0.02 0.04 -0.04 0.93 0.93 1wn1A1 LEU 240 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 1wn1A1 VAL 241 H -0.01 0.33 -0.34 -0.55 8.24 7.67 1wn1A1 VAL 241 HA -0.02 0.03 0.29 -0.75 4.13 3.67 1wn1A1 VAL 241 HB -0.01 0.13 0.04 -0.04 2.12 2.24 1wn1A1 VAL 241 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.84 1wn1A1 VAL 241 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1wn1A1 LYS 242 H -0.00 0.49 -0.28 -0.55 8.42 8.08 1wn1A1 LYS 242 HA 0.03 0.07 0.72 -0.75 4.32 4.37 1wn1A1 LYS 242 HB2 0.03 0.15 0.18 -0.04 1.87 2.20 1wn1A1 LYS 242 HB3 0.06 -0.00 0.01 -0.04 1.79 1.81 1wn1A1 LYS 242 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 1wn1A1 LYS 242 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.36 1wn1A1 LYS 242 HD2 0.06 0.02 -0.00 -0.04 1.69 1.72 1wn1A1 LYS 242 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1wn1A1 LYS 242 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1wn1A1 LYS 242 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 1wn1A1 ILE 243 H -0.08 0.52 0.05 -0.55 8.25 8.19 1wn1A1 ILE 243 HA -0.37 0.03 0.37 -0.75 4.18 3.46 1wn1A1 ILE 243 HB -0.16 0.08 0.08 -0.04 1.89 1.85 1wn1A1 ILE 243 HG12 -0.94 0.00 -0.03 -0.04 1.49 0.48 1wn1A1 ILE 243 HG13 -0.25 0.15 -0.09 -0.04 1.21 0.98 1wn1A1 ILE 243 HG23 -0.32 -0.00 -0.14 -0.04 0.93 0.43 1wn1A1 ILE 243 HD13 -0.24 -0.02 -0.16 -0.04 0.88 0.41 1wn1A1 TYR 244 H 0.06 0.41 -0.52 -0.55 8.29 7.68 1wn1A1 TYR 244 HA -0.11 0.04 0.41 -0.75 4.56 4.15 1wn1A1 TYR 244 HB2 -0.07 0.04 0.01 -0.04 3.06 3.00 1wn1A1 TYR 244 HB3 -0.05 0.16 0.05 -0.04 2.98 3.10 1wn1A1 TYR 244 HD2 -0.05 -0.01 -0.24 -0.04 7.15 6.81 1wn1A1 TYR 244 HE2 -0.03 0.15 0.07 -0.04 6.85 7.00 1wn1A1 GLU 245 H 0.10 0.28 -0.16 -0.55 8.60 8.27 1wn1A1 GLU 245 HA 0.13 0.01 0.44 -0.75 4.29 4.11 1wn1A1 GLU 245 HB2 0.06 0.08 0.24 -0.04 2.09 2.43 1wn1A1 GLU 245 HB3 0.04 0.07 0.07 -0.04 1.99 2.12 1wn1A1 GLU 245 HG2 0.04 -0.00 0.05 -0.04 2.34 2.38 1wn1A1 GLU 245 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 1wn1A1 VAL 246 H -0.04 0.43 -0.34 -0.55 8.24 7.74 1wn1A1 VAL 246 HA -0.00 0.05 0.40 -0.75 4.13 3.83 1wn1A1 VAL 246 HB -0.11 0.13 0.08 -0.04 2.12 2.18 1wn1A1 VAL 246 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1wn1A1 VAL 246 HG23 0.09 0.05 0.00 -0.04 0.95 1.04 1wn1A1 VAL 247 H -0.17 0.39 -0.19 -0.55 8.24 7.72 1wn1A1 VAL 247 HA -0.20 0.02 0.32 -0.75 4.13 3.52 1wn1A1 VAL 247 HB -0.40 0.07 0.06 -0.04 2.12 1.81 1wn1A1 VAL 247 HG13 -0.28 -0.02 -0.16 -0.04 0.97 0.48 1wn1A1 VAL 247 HG23 -0.29 0.12 0.03 -0.04 0.95 0.77 1wn1A1 LYS 248 H -0.18 0.57 -0.17 -0.55 8.42 8.08 1wn1A1 LYS 248 HA -0.13 0.05 0.39 -0.75 4.32 3.87 1wn1A1 LYS 248 HB2 -0.03 0.10 0.11 -0.04 1.87 2.01 1wn1A1 LYS 248 HB3 0.02 0.03 0.15 -0.04 1.79 1.94 1wn1A1 LYS 248 HG2 0.01 -0.04 -0.19 -0.04 1.46 1.20 1wn1A1 LYS 248 HG3 0.01 0.05 -0.02 -0.04 1.46 1.45 1wn1A1 LYS 248 HD2 0.07 -0.07 -0.12 -0.04 1.69 1.53 1wn1A1 LYS 248 HD3 0.19 -0.00 -0.03 -0.04 1.68 1.79 1wn1A1 LYS 248 HE2 0.06 0.05 0.03 -0.04 2.99 3.09 1wn1A1 LYS 248 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 1wn1A1 ASP 249 H -0.02 0.54 -0.07 -0.55 8.40 8.30 1wn1A1 ASP 249 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 1wn1A1 ASP 249 HB2 0.00 0.11 0.12 -0.04 2.71 2.90 1wn1A1 ASP 249 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 1wn1A1 ALA 250 H -0.04 0.62 -0.28 -0.55 8.40 8.14 1wn1A1 ALA 250 HA 0.00 -0.02 0.48 -0.75 4.34 4.05 1wn1A1 ALA 250 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 1wn1A1 GLN 251 H -0.06 0.81 -0.03 -0.55 8.47 8.64 1wn1A1 GLN 251 HA 0.01 -0.05 0.41 -0.75 4.36 3.98 1wn1A1 GLN 251 HB2 -0.09 0.18 0.22 -0.04 2.15 2.42 1wn1A1 GLN 251 HB3 -0.06 0.01 0.15 -0.04 2.02 2.08 1wn1A1 GLN 251 HG2 -0.01 -0.08 0.07 -0.04 2.40 2.33 1wn1A1 GLN 251 HG3 -0.08 0.26 0.10 -0.04 2.39 2.63 1wn1A1 GLN 251 HE21 -0.12 -0.10 -0.04 -0.04 6.97 6.67 1wn1A1 GLN 251 HE22 -0.05 0.29 0.14 -0.04 7.69 8.03 1wn1A1 GLU 252 H 0.01 0.64 -0.09 -0.55 8.60 8.61 1wn1A1 GLU 252 HA 0.12 -0.00 0.41 -0.75 4.29 4.06 1wn1A1 GLU 252 HB2 0.03 0.00 0.08 -0.04 2.09 2.15 1wn1A1 GLU 252 HB3 0.04 0.10 0.13 -0.04 1.99 2.21 1wn1A1 GLU 252 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.29 1wn1A1 GLU 252 HG3 0.09 -0.01 -0.18 -0.04 2.34 2.20 1wn1A1 SER 253 H 0.05 0.58 -0.20 -0.55 8.46 8.34 1wn1A1 SER 253 HA 0.05 -0.01 0.46 -0.75 4.49 4.23 1wn1A1 SER 253 HB2 0.04 0.18 0.21 -0.04 3.95 4.34 1wn1A1 SER 253 HB3 0.03 -0.06 -0.09 -0.04 3.93 3.77 1wn1A1 ALA 254 H 0.07 0.59 -0.01 -0.55 8.40 8.50 1wn1A1 ALA 254 HA 0.06 0.01 0.42 -0.75 4.34 4.07 1wn1A1 ALA 254 HB3 0.09 -0.01 0.10 -0.04 1.41 1.55 1wn1A1 PHE 255 H 0.20 0.40 -0.45 -0.55 8.34 7.93 1wn1A1 PHE 255 HA 0.05 -0.02 0.39 -0.75 4.62 4.29 1wn1A1 PHE 255 HB2 0.01 0.00 0.06 -0.04 3.15 3.18 1wn1A1 PHE 255 HB3 0.01 0.15 0.15 -0.04 3.06 3.33 1wn1A1 PHE 255 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.17 1wn1A1 PHE 255 HE2 -0.02 -0.09 -0.23 -0.04 7.38 7.00 1wn1A1 PHE 255 HZ -0.02 0.04 -0.09 -0.04 7.32 7.21 1wn1A1 LYS 256 H 0.05 0.53 -0.06 -0.55 8.42 8.39 1wn1A1 LYS 256 HA -0.30 0.01 0.48 -0.75 4.32 3.76 1wn1A1 LYS 256 HB2 0.01 0.14 0.25 -0.04 1.87 2.22 1wn1A1 LYS 256 HB3 -0.04 -0.07 -0.01 -0.04 1.79 1.64 1wn1A1 LYS 256 HG2 0.09 0.01 0.06 -0.04 1.46 1.58 1wn1A1 LYS 256 HG3 0.04 -0.06 0.01 -0.04 1.46 1.41 1wn1A1 LYS 256 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 1wn1A1 LYS 256 HD3 -0.02 0.01 0.06 -0.04 1.68 1.68 1wn1A1 LYS 256 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1wn1A1 LYS 256 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1wn1A1 ALA 257 H -0.04 0.42 -0.26 -0.55 8.40 7.97 1wn1A1 ALA 257 HA -0.04 0.03 0.36 -0.75 4.34 3.93 1wn1A1 ALA 257 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.38 1wn1A1 VAL 258 H -0.11 0.32 -0.49 -0.55 8.24 7.41 1wn1A1 VAL 258 HA 0.03 -0.09 0.31 -0.75 4.13 3.62 1wn1A1 VAL 258 HB -0.17 0.09 0.14 -0.04 2.12 2.15 1wn1A1 VAL 258 HG13 0.16 -0.05 -0.30 -0.04 0.97 0.74 1wn1A1 VAL 258 HG23 0.17 0.04 0.03 -0.04 0.95 1.15 1wn1A1 ARG 259 H 0.01 0.17 0.21 -0.55 8.46 8.30 1wn1A1 ARG 259 HA -0.02 0.20 0.63 -0.75 4.34 4.40 1wn1A1 ARG 259 HB2 -0.03 0.17 -0.32 -0.04 1.90 1.67 1wn1A1 ARG 259 HB3 -0.01 -0.11 -0.10 -0.04 1.80 1.54 1wn1A1 ARG 259 HG2 -0.01 0.08 0.22 -0.04 1.67 1.92 1wn1A1 ARG 259 HG3 -0.03 0.01 0.07 -0.04 1.67 1.68 1wn1A1 ARG 259 HD2 -0.01 0.12 -0.04 -0.04 3.22 3.25 1wn1A1 ARG 259 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.12 1wn1A1 GLU 260 H 0.00 0.43 0.09 -0.55 8.60 8.57 1wn1A1 GLU 260 HA 0.03 0.08 0.31 -0.75 4.29 3.95 1wn1A1 GLU 260 HB2 0.01 -0.15 0.08 -0.04 2.09 1.99 1wn1A1 GLU 260 HB3 0.01 0.05 0.11 -0.04 1.99 2.11 1wn1A1 GLU 260 HG2 0.02 0.14 0.05 -0.04 2.34 2.51 1wn1A1 GLU 260 HG3 0.03 -0.14 0.06 -0.04 2.34 2.24 1wn1A1 GLY 261 H 0.01 0.71 0.28 -0.55 8.43 8.89 1wn1A1 GLY 261 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1wn1A1 GLY 261 HA3 0.00 0.16 0.76 -0.51 4.01 4.42 1wn1A1 ILE 262 H 0.00 0.34 -0.08 -0.55 8.25 7.96 1wn1A1 ILE 262 HA -0.01 0.16 0.82 -0.75 4.18 4.40 1wn1A1 ILE 262 HB -0.01 -0.05 0.03 -0.04 1.89 1.82 1wn1A1 ILE 262 HG12 -0.00 0.20 0.09 -0.04 1.49 1.74 1wn1A1 ILE 262 HG13 -0.02 -0.12 -0.43 -0.04 1.21 0.60 1wn1A1 ILE 262 HG23 -0.01 0.05 -0.13 -0.04 0.93 0.80 1wn1A1 ILE 262 HD13 -0.01 0.04 -0.16 -0.04 0.88 0.71 1wn1A1 LYS 263 H -0.01 0.13 0.15 -0.55 8.42 8.13 1wn1A1 LYS 263 HA -0.02 0.23 0.53 -0.75 4.32 4.31 1wn1A1 LYS 263 HB2 -0.01 0.05 0.10 -0.04 1.87 1.96 1wn1A1 LYS 263 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.73 1wn1A1 LYS 263 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1wn1A1 LYS 263 HG3 -0.01 0.16 -0.22 -0.04 1.46 1.35 1wn1A1 LYS 263 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 1wn1A1 LYS 263 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.68 1wn1A1 LYS 263 HE2 -0.00 0.08 0.01 -0.04 2.99 3.04 1wn1A1 LYS 263 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1wn1A1 ALA 264 H -0.05 0.77 0.19 -0.55 8.40 8.77 1wn1A1 ALA 264 HA -0.14 0.04 0.30 -0.75 4.34 3.78 1wn1A1 ALA 264 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.27 1wn1A1 LYS 265 H -0.03 0.49 -0.10 -0.55 8.42 8.23 1wn1A1 LYS 265 HA -0.02 0.07 0.37 -0.75 4.32 3.98 1wn1A1 LYS 265 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.84 1wn1A1 LYS 265 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 1wn1A1 LYS 265 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1wn1A1 LYS 265 HG3 -0.01 -0.03 -0.23 -0.04 1.46 1.15 1wn1A1 LYS 265 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1wn1A1 LYS 265 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1wn1A1 LYS 265 HE2 -0.01 0.01 -0.17 -0.04 2.99 2.78 1wn1A1 LYS 265 HE3 -0.01 0.02 -0.14 -0.04 2.99 2.81 1wn1A1 ASP 266 H -0.02 0.59 -0.30 -0.55 8.40 8.12 1wn1A1 ASP 266 HA -0.00 0.01 0.48 -0.75 4.63 4.37 1wn1A1 ASP 266 HB2 -0.02 0.23 0.09 -0.04 2.71 2.98 1wn1A1 ASP 266 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.65 1wn1A1 VAL 267 H -0.03 0.45 -0.18 -0.55 8.24 7.92 1wn1A1 VAL 267 HA 0.01 0.10 0.42 -0.75 4.13 3.91 1wn1A1 VAL 267 HB -0.06 0.04 0.04 -0.04 2.12 2.10 1wn1A1 VAL 267 HG13 0.07 0.04 -0.07 -0.04 0.97 0.97 1wn1A1 VAL 267 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 1wn1A1 ASP 268 H -0.01 0.30 -0.26 -0.55 8.40 7.89 1wn1A1 ASP 268 HA 0.08 0.04 0.38 -0.75 4.63 4.37 1wn1A1 ASP 268 HB2 0.02 -0.00 -0.26 -0.04 2.71 2.42 1wn1A1 ASP 268 HB3 0.00 0.23 -0.01 -0.04 2.70 2.88 1wn1A1 SER 269 H 0.01 0.66 -0.07 -0.55 8.46 8.52 1wn1A1 SER 269 HA 0.02 -0.02 0.36 -0.75 4.49 4.09 1wn1A1 SER 269 HB2 0.00 0.03 0.10 -0.04 3.95 4.05 1wn1A1 SER 269 HB3 0.01 0.12 0.14 -0.04 3.93 4.16 1wn1A1 ARG 270 H 0.03 0.45 -0.46 -0.55 8.46 7.93 1wn1A1 ARG 270 HA 0.03 -0.03 0.33 -0.75 4.34 3.92 1wn1A1 ARG 270 HB2 0.02 0.07 0.11 -0.04 1.90 2.05 1wn1A1 ARG 270 HB3 0.04 0.28 0.15 -0.04 1.80 2.22 1wn1A1 ARG 270 HG2 0.02 0.10 -0.22 -0.04 1.67 1.53 1wn1A1 ARG 270 HG3 0.04 -0.08 -0.52 -0.04 1.67 1.06 1wn1A1 ARG 270 HD2 0.03 -0.07 0.03 -0.04 3.22 3.17 1wn1A1 ARG 270 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1wn1A1 ALA 271 H 0.08 0.39 -0.08 -0.55 8.40 8.25 1wn1A1 ALA 271 HA 0.05 0.09 0.59 -0.75 4.34 4.31 1wn1A1 ALA 271 HB3 0.10 -0.00 0.10 -0.04 1.41 1.57 1wn1A1 ARG 272 H 0.15 0.73 -0.02 -0.55 8.46 8.77 1wn1A1 ARG 272 HA 0.39 0.01 0.38 -0.75 4.34 4.36 1wn1A1 ARG 272 HB2 0.10 0.11 0.09 -0.04 1.90 2.16 1wn1A1 ARG 272 HB3 0.06 0.05 0.13 -0.04 1.80 2.00 1wn1A1 ARG 272 HG2 0.04 -0.06 -0.05 -0.04 1.67 1.56 1wn1A1 ARG 272 HG3 0.07 0.02 0.09 -0.04 1.67 1.81 1wn1A1 ARG 272 HD2 -0.08 -0.04 -0.04 -0.04 3.22 3.02 1wn1A1 ARG 272 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 1wn1A1 GLU 273 H 0.07 0.77 -0.12 -0.55 8.60 8.77 1wn1A1 GLU 273 HA 0.05 -0.04 0.48 -0.75 4.29 4.03 1wn1A1 GLU 273 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 1wn1A1 GLU 273 HB3 0.03 0.05 0.09 -0.04 1.99 2.13 1wn1A1 GLU 273 HG2 0.04 0.35 0.17 -0.04 2.34 2.86 1wn1A1 GLU 273 HG3 0.03 -0.05 -0.12 -0.04 2.34 2.16 1wn1A1 VAL 274 H 0.05 0.44 -0.16 -0.55 8.24 8.02 1wn1A1 VAL 274 HA 0.03 -0.00 0.35 -0.75 4.13 3.75 1wn1A1 VAL 274 HB 0.03 0.15 0.15 -0.04 2.12 2.41 1wn1A1 VAL 274 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 1wn1A1 VAL 274 HG23 0.03 0.06 0.07 -0.04 0.95 1.06 1wn1A1 ILE 275 H 0.07 0.38 -0.42 -0.55 8.25 7.72 1wn1A1 ILE 275 HA 0.07 0.07 0.48 -0.75 4.18 4.05 1wn1A1 ILE 275 HB 0.15 0.17 0.07 -0.04 1.89 2.24 1wn1A1 ILE 275 HG12 -0.08 -0.06 -0.19 -0.04 1.49 1.11 1wn1A1 ILE 275 HG13 -0.05 0.10 -0.09 -0.04 1.21 1.12 1wn1A1 ILE 275 HG23 0.13 -0.04 -0.36 -0.04 0.93 0.63 1wn1A1 ILE 275 HD13 -0.49 0.00 -0.15 -0.04 0.88 0.19 1wn1A1 SER 276 H 0.09 0.55 0.01 -0.55 8.46 8.56 1wn1A1 SER 276 HA 0.05 -0.14 0.42 -0.75 4.49 4.07 1wn1A1 SER 276 HB2 0.04 0.10 0.23 -0.04 3.95 4.27 1wn1A1 SER 276 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 1wn1A1 LYS 277 H 0.04 0.69 -0.03 -0.55 8.42 8.56 1wn1A1 LYS 277 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 1wn1A1 LYS 277 HB2 0.03 0.13 0.03 -0.04 1.87 2.02 1wn1A1 LYS 277 HB3 0.02 -0.03 0.04 -0.04 1.79 1.77 1wn1A1 LYS 277 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1wn1A1 LYS 277 HG3 0.02 0.01 0.07 -0.04 1.46 1.52 1wn1A1 LYS 277 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1wn1A1 LYS 277 HD3 0.02 0.04 -0.13 -0.04 1.68 1.57 1wn1A1 LYS 277 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1wn1A1 LYS 277 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1wn1A1 ALA 278 H 0.06 0.22 -0.99 -0.55 8.40 7.14 1wn1A1 ALA 278 HA 0.04 0.10 0.68 -0.75 4.34 4.40 1wn1A1 ALA 278 HB3 0.15 0.03 0.09 -0.04 1.41 1.64 1wn1A1 GLY 279 H -0.00 0.75 -0.09 -0.55 8.43 8.55 1wn1A1 GLY 279 HA2 -0.09 0.02 0.38 -0.51 4.01 3.80 1wn1A1 GLY 279 HA3 -0.22 0.12 0.64 -0.51 4.01 4.04 1wn1A1 TYR 280 H 0.14 0.38 -0.15 -0.55 8.29 8.11 1wn1A1 TYR 280 HA 0.17 0.19 0.81 -0.75 4.56 4.97 1wn1A1 TYR 280 HB2 0.09 0.07 -0.01 -0.04 3.06 3.16 1wn1A1 TYR 280 HB3 0.29 -0.05 0.11 -0.04 2.98 3.28 1wn1A1 TYR 280 HD2 0.15 0.01 -0.09 -0.04 7.15 7.17 1wn1A1 TYR 280 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.75 1wn1A1 GLY 281 H 0.02 0.18 -0.43 -0.55 8.43 7.65 1wn1A1 GLY 281 HA2 0.11 0.08 0.21 -0.51 4.01 3.90 1wn1A1 GLY 281 HA3 0.01 0.04 0.25 -0.51 4.01 3.80 1wn1A1 GLU 282 H -0.22 0.12 -0.27 -0.55 8.60 7.68 1wn1A1 GLU 282 HA -0.09 0.14 0.49 -0.75 4.29 4.07 1wn1A1 GLU 282 HB2 -0.17 0.01 0.12 -0.04 2.09 2.00 1wn1A1 GLU 282 HB3 -0.21 -0.03 0.06 -0.04 1.99 1.76 1wn1A1 GLU 282 HG2 -0.79 0.00 -0.04 -0.04 2.34 1.47 1wn1A1 GLU 282 HG3 -1.13 0.07 -0.36 -0.04 2.34 0.88 1wn1A1 TYR 283 H 0.01 0.52 -0.40 -0.55 8.29 7.87 1wn1A1 TYR 283 HA 0.13 0.24 0.95 -0.75 4.56 5.13 1wn1A1 TYR 283 HB2 0.12 0.02 0.11 -0.04 3.06 3.27 1wn1A1 TYR 283 HB3 0.12 0.08 0.02 -0.04 2.98 3.16 1wn1A1 TYR 283 HD2 0.23 0.08 0.01 -0.04 7.15 7.43 1wn1A1 TYR 283 HE2 0.10 0.02 -0.02 -0.04 6.85 6.91 1wn1A1 PHE 284 H 0.20 0.25 -0.45 -0.55 8.34 7.79 1wn1A1 PHE 284 HA 0.05 0.33 0.89 -0.75 4.62 5.14 1wn1A1 PHE 284 HB2 0.03 0.01 -0.06 -0.04 3.15 3.09 1wn1A1 PHE 284 HB3 0.00 0.08 0.19 -0.04 3.06 3.30 1wn1A1 PHE 284 HD2 -0.12 -0.01 0.04 -0.04 7.28 7.15 1wn1A1 PHE 284 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 1wn1A1 PHE 284 HZ 0.06 -0.06 -0.02 -0.04 7.32 7.26 1wn1A1 ILE 285 H 0.20 0.17 -0.09 -0.55 8.25 7.99 1wn1A1 ILE 285 HA -0.05 0.12 0.41 -0.75 4.18 3.91 1wn1A1 ILE 285 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 1wn1A1 ILE 285 HG12 0.15 -0.00 0.03 -0.04 1.49 1.63 1wn1A1 ILE 285 HG13 0.05 0.02 0.02 -0.04 1.21 1.26 1wn1A1 ILE 285 HG23 0.01 0.00 0.07 -0.04 0.93 0.98 1wn1A1 ILE 285 HD13 0.02 0.01 0.05 -0.04 0.88 0.92 1wn1A1 HIS 286 H -0.33 0.29 -0.36 -0.55 8.41 7.47 1wn1A1 HIS 286 HA -0.05 0.09 0.62 -0.75 4.63 4.53 1wn1A1 HIS 286 HB2 0.06 -0.11 0.10 -0.04 3.26 3.27 1wn1A1 HIS 286 HB3 0.05 0.05 -0.19 -0.04 3.20 3.06 1wn1A1 HIS 286 HD2 -0.01 -0.05 -0.19 -0.04 6.97 6.67 1wn1A1 HIS 286 HE1 0.32 0.21 -0.01 -0.04 7.75 8.23 1wn1A1 ARG 287 H 0.15 0.07 0.11 -0.55 8.46 8.23 1wn1A1 ARG 287 HA 0.02 -0.02 0.52 -0.75 4.34 4.11 1wn1A1 ARG 287 HB2 0.13 0.06 -0.02 -0.04 1.90 2.02 1wn1A1 ARG 287 HB3 0.10 0.07 -0.06 -0.04 1.80 1.87 1wn1A1 ARG 287 HG2 0.01 -0.13 0.01 -0.04 1.67 1.52 1wn1A1 ARG 287 HG3 0.01 -0.01 0.07 -0.04 1.67 1.71 1wn1A1 ARG 287 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 1wn1A1 ARG 287 HD3 0.08 0.09 -0.06 -0.04 3.22 3.30 1wn1A1 THR 288 H 0.12 0.14 0.37 -0.55 8.28 8.36 1wn1A1 THR 288 HA 0.42 0.08 0.34 -0.75 4.39 4.47 1wn1A1 THR 288 HB 0.12 0.09 0.16 -0.04 4.32 4.64 1wn1A1 THR 288 HG23 0.14 -0.00 -0.02 -0.04 1.22 1.30 1wn1A1 GLY 289 H 0.13 0.28 -0.06 -0.55 8.43 8.23 1wn1A1 GLY 289 HA2 0.09 0.09 0.29 -0.51 4.01 3.98 1wn1A1 GLY 289 HA3 0.07 0.49 0.40 -0.51 4.01 4.45 1wn1A1 HIS 290 H -0.28 0.28 0.29 -0.55 8.41 8.16 1wn1A1 HIS 290 HA -0.04 -0.03 0.85 -0.75 4.63 4.67 1wn1A1 HIS 290 HB2 0.01 0.04 0.14 -0.04 3.26 3.41 1wn1A1 HIS 290 HB3 0.18 -0.03 -0.15 -0.04 3.20 3.16 1wn1A1 HIS 290 HD2 0.03 -0.02 -0.18 -0.04 6.97 6.76 1wn1A1 HIS 290 HE1 0.05 0.08 -0.05 -0.04 7.75 7.79 1wn1A1 GLY 291 H -0.22 0.26 0.20 -0.55 8.43 8.12 1wn1A1 GLY 291 HA2 0.12 0.00 0.91 -0.51 4.01 4.53 1wn1A1 GLY 291 HA3 -0.01 0.15 0.04 -0.51 4.01 3.68 1wn1A1 LEU 292 H 0.05 0.50 0.17 -0.55 8.37 8.55 1wn1A1 LEU 292 HA 0.08 0.10 0.34 -0.75 4.35 4.11 1wn1A1 LEU 292 HB2 0.08 -0.05 -0.03 -0.04 1.64 1.60 1wn1A1 LEU 292 HB3 0.14 0.29 -0.02 -0.04 1.64 2.01 1wn1A1 LEU 292 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 1wn1A1 LEU 292 HD13 0.01 0.01 -0.21 -0.04 0.93 0.69 1wn1A1 LEU 292 HD23 0.05 0.00 -0.26 -0.04 0.89 0.64 1wn1A1 GLY 293 H 0.05 0.50 -0.04 -0.55 8.43 8.39 1wn1A1 GLY 293 HA2 0.21 0.09 0.35 -0.51 4.01 4.15 1wn1A1 GLY 293 HA3 0.10 0.06 0.49 -0.51 4.01 4.15 1wn1A1 LEU 294 H -0.08 0.14 0.10 -0.55 8.37 7.98 1wn1A1 LEU 294 HA -0.37 0.35 0.50 -0.75 4.35 4.08 1wn1A1 LEU 294 HB2 -0.10 -0.09 0.06 -0.04 1.64 1.47 1wn1A1 LEU 294 HB3 -0.11 -0.04 0.08 -0.04 1.64 1.53 1wn1A1 LEU 294 HG -0.27 -0.02 0.02 -0.04 1.64 1.33 1wn1A1 LEU 294 HD13 0.18 -0.00 0.01 -0.04 0.93 1.08 1wn1A1 LEU 294 HD23 -0.50 0.04 -0.11 -0.04 0.89 0.27 1wn1A1 ASP 295 H -0.04 0.03 -0.27 -0.55 8.40 7.57 1wn1A1 ASP 295 HA -0.04 0.26 0.86 -0.75 4.63 4.95 1wn1A1 ASP 295 HB2 -0.02 0.03 -0.15 -0.04 2.71 2.53 1wn1A1 ASP 295 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 1wn1A1 VAL 296 H -0.09 0.16 0.09 -0.55 8.24 7.85 1wn1A1 VAL 296 HA -0.01 0.10 0.30 -0.75 4.13 3.77 1wn1A1 VAL 296 HB -0.56 -0.05 -0.01 -0.04 2.12 1.46 1wn1A1 VAL 296 HG13 -0.40 0.01 -0.15 -0.04 0.97 0.39 1wn1A1 VAL 296 HG23 0.07 0.00 -0.08 -0.04 0.95 0.90 1wn1A1 HIS 297 H -0.09 -0.01 -0.18 -0.55 8.41 7.58 1wn1A1 HIS 297 HA 0.02 0.38 0.90 -0.75 4.63 5.18 1wn1A1 HIS 297 HB2 -0.03 -0.09 0.05 -0.04 3.26 3.15 1wn1A1 HIS 297 HB3 0.05 0.00 -0.06 -0.04 3.20 3.14 1wn1A1 HIS 297 HD2 -0.12 -0.04 -0.07 -0.04 6.97 6.69 1wn1A1 HIS 297 HE1 -0.51 0.05 -0.16 -0.04 7.75 7.09 1wn1A1 GLU 298 H 0.04 0.72 0.10 -0.55 8.60 8.91 1wn1A1 GLU 298 HA 0.03 0.01 0.38 -0.75 4.29 3.94 1wn1A1 GLU 298 HB2 -0.03 -0.08 0.01 -0.04 2.09 1.95 1wn1A1 GLU 298 HB3 -0.00 -0.02 -0.12 -0.04 1.99 1.80 1wn1A1 GLU 298 HG2 0.03 0.04 -0.69 -0.04 2.34 1.69 1wn1A1 GLU 298 HG3 -0.00 0.20 -0.66 -0.04 2.34 1.83 1wn1A1 GLU 299 H -0.07 0.07 0.06 -0.55 8.60 8.11 1wn1A1 GLU 299 HA -0.37 -0.06 0.41 -0.75 4.29 3.51 1wn1A1 GLU 299 HB2 -0.03 0.08 0.05 -0.04 2.09 2.16 1wn1A1 GLU 299 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 1wn1A1 GLU 299 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 1wn1A1 GLU 299 HG3 0.04 0.06 0.00 -0.04 2.34 2.39 1wn1A1 PRO 300 HA -0.09 -0.04 0.42 -0.51 4.44 4.22 1wn1A1 PRO 300 HB2 -0.09 0.00 -0.05 -0.04 2.28 2.10 1wn1A1 PRO 300 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1wn1A1 PRO 300 HG2 -0.18 0.01 -0.10 -0.04 2.03 1.72 1wn1A1 PRO 300 HG3 -0.03 0.04 -0.05 -0.04 2.03 1.96 1wn1A1 PRO 300 HD2 0.13 0.21 0.38 -0.04 3.68 4.37 1wn1A1 PRO 300 HD3 0.05 0.14 0.09 -0.04 3.65 3.89 1wn1A1 TYR 301 H 0.07 0.07 0.16 -0.55 8.29 8.04 1wn1A1 TYR 301 HA 0.02 0.19 0.89 -0.75 4.56 4.91 1wn1A1 TYR 301 HB2 -0.01 -0.07 0.15 -0.04 3.06 3.08 1wn1A1 TYR 301 HB3 -0.01 0.04 0.01 -0.04 2.98 2.98 1wn1A1 TYR 301 HD2 0.02 0.02 0.03 -0.04 7.15 7.18 1wn1A1 TYR 301 HE2 -0.03 -0.00 -0.12 -0.04 6.85 6.66 1wn1A1 ILE 302 H 0.06 0.55 -0.02 -0.55 8.25 8.29 1wn1A1 ILE 302 HA -0.09 0.10 0.69 -0.75 4.18 4.13 1wn1A1 ILE 302 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 1wn1A1 ILE 302 HG12 -0.20 0.01 -0.28 -0.04 1.49 0.98 1wn1A1 ILE 302 HG13 -0.37 0.12 -0.18 -0.04 1.21 0.74 1wn1A1 ILE 302 HG23 -0.07 0.02 -0.09 -0.04 0.93 0.75 1wn1A1 ILE 302 HD13 -0.72 -0.00 -0.34 -0.04 0.88 -0.23 1wn1A1 GLY 303 H 0.02 0.27 -0.04 -0.55 8.43 8.14 1wn1A1 GLY 303 HA2 0.01 0.14 0.85 -0.51 4.01 4.50 1wn1A1 GLY 303 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 1wn1A1 PRO 304 HA -0.03 0.11 0.43 -0.51 4.44 4.45 1wn1A1 PRO 304 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 1wn1A1 PRO 304 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1wn1A1 PRO 304 HG2 -0.10 0.11 0.04 -0.04 2.03 2.05 1wn1A1 PRO 304 HG3 -0.08 0.08 0.07 -0.04 2.03 2.05 1wn1A1 PRO 304 HD2 -0.05 0.11 0.16 -0.04 3.68 3.85 1wn1A1 PRO 304 HD3 -0.06 0.12 0.25 -0.04 3.65 3.92 1wn1A1 ASP 305 H -0.02 0.01 -0.50 -0.55 8.40 7.34 1wn1A1 ASP 305 HA -0.02 0.24 0.73 -0.75 4.63 4.83 1wn1A1 ASP 305 HB2 -0.02 0.02 0.12 -0.04 2.71 2.78 1wn1A1 ASP 305 HB3 -0.03 0.03 -0.03 -0.04 2.70 2.63 1wn1A1 GLY 306 H -0.01 0.59 -0.18 -0.55 8.43 8.29 1wn1A1 GLY 306 HA2 0.03 -0.01 0.56 -0.51 4.01 4.08 1wn1A1 GLY 306 HA3 -0.00 0.08 0.42 -0.51 4.01 4.00 1wn1A1 GLU 307 H 0.02 0.14 0.29 -0.55 8.60 8.51 1wn1A1 GLU 307 HA -0.00 0.19 0.77 -0.75 4.29 4.49 1wn1A1 GLU 307 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1wn1A1 GLU 307 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1wn1A1 GLU 307 HG2 0.00 0.14 -0.09 -0.04 2.34 2.35 1wn1A1 GLU 307 HG3 0.00 0.00 0.02 -0.04 2.34 2.33 1wn1A1 VAL 308 H -0.00 -0.01 0.02 -0.55 8.24 7.69 1wn1A1 VAL 308 HA 0.00 0.12 0.42 -0.75 4.13 3.92 1wn1A1 VAL 308 HB -0.03 -0.06 0.04 -0.04 2.12 2.03 1wn1A1 VAL 308 HG13 0.00 0.04 -0.21 -0.04 0.97 0.76 1wn1A1 VAL 308 HG23 0.02 -0.02 0.07 -0.04 0.95 0.98 1wn1A1 ILE 309 H 0.01 0.17 0.15 -0.55 8.25 8.02 1wn1A1 ILE 309 HA -0.01 0.12 0.54 -0.75 4.18 4.09 1wn1A1 ILE 309 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 1wn1A1 ILE 309 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 1wn1A1 ILE 309 HG13 -0.00 0.03 -0.13 -0.04 1.21 1.07 1wn1A1 ILE 309 HG23 0.01 0.03 -0.26 -0.04 0.93 0.67 1wn1A1 ILE 309 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1wn1A1 LEU 310 H -0.01 0.64 0.20 -0.55 8.37 8.65 1wn1A1 LEU 310 HA 0.04 -0.01 0.34 -0.75 4.35 3.96 1wn1A1 LEU 310 HB2 0.03 0.08 0.17 -0.04 1.64 1.88 1wn1A1 LEU 310 HB3 0.10 -0.01 -0.06 -0.04 1.64 1.64 1wn1A1 LEU 310 HG -0.05 0.23 0.05 -0.04 1.64 1.82 1wn1A1 LEU 310 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1wn1A1 LEU 310 HD23 -0.15 -0.03 -0.13 -0.04 0.89 0.54 1wn1A1 LYS 311 H 0.07 0.22 0.22 -0.55 8.42 8.37 1wn1A1 LYS 311 HA 0.03 0.07 0.78 -0.75 4.32 4.45 1wn1A1 LYS 311 HB2 0.04 0.03 0.04 -0.04 1.87 1.94 1wn1A1 LYS 311 HB3 0.03 0.06 0.08 -0.04 1.79 1.92 1wn1A1 LYS 311 HG2 0.02 -0.05 0.06 -0.04 1.46 1.46 1wn1A1 LYS 311 HG3 0.02 0.12 -0.30 -0.04 1.46 1.27 1wn1A1 LYS 311 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1wn1A1 LYS 311 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 1wn1A1 LYS 311 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 1wn1A1 LYS 311 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1wn1A1 ASN 312 H 0.03 0.10 0.14 -0.55 8.53 8.25 1wn1A1 ASN 312 HA 0.03 0.10 0.46 -0.75 4.76 4.60 1wn1A1 ASN 312 HB2 0.02 0.02 0.15 -0.04 2.88 3.03 1wn1A1 ASN 312 HB3 0.02 0.07 0.09 -0.04 2.79 2.92 1wn1A1 ASN 312 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 1wn1A1 ASN 312 HD22 0.01 0.10 0.06 -0.04 7.74 7.87 1wn1A1 GLY 313 H 0.02 0.61 0.41 -0.55 8.43 8.92 1wn1A1 GLY 313 HA2 0.02 0.01 0.43 -0.51 4.01 3.96 1wn1A1 GLY 313 HA3 0.03 0.17 0.80 -0.51 4.01 4.50 1wn1A1 MET 314 H 0.06 0.25 0.00 -0.55 8.47 8.23 1wn1A1 MET 314 HA 0.08 0.44 0.84 -0.75 4.52 5.13 1wn1A1 MET 314 HB2 0.19 -0.02 0.18 -0.04 2.15 2.45 1wn1A1 MET 314 HB3 0.29 -0.01 0.02 -0.04 2.03 2.30 1wn1A1 MET 314 HG2 0.08 0.20 0.01 -0.04 2.63 2.88 1wn1A1 MET 314 HG3 0.08 0.03 -0.06 -0.04 2.56 2.56 1wn1A1 MET 314 HE3 0.04 0.07 -0.06 -0.04 2.10 2.11 1wn1A1 THR 315 H 0.07 0.35 0.36 -0.55 8.28 8.51 1wn1A1 THR 315 HA -0.25 0.44 1.19 -0.75 4.39 5.01 1wn1A1 THR 315 HB -0.04 -0.03 0.05 -0.04 4.32 4.25 1wn1A1 THR 315 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.97 1wn1A1 PHE 316 H -0.63 0.65 0.40 -0.55 8.34 8.20 1wn1A1 PHE 316 HA -0.08 0.08 0.81 -0.75 4.62 4.67 1wn1A1 PHE 316 HB2 -0.08 -0.03 -0.24 -0.04 3.15 2.75 1wn1A1 PHE 316 HB3 -0.06 0.09 -0.20 -0.04 3.06 2.84 1wn1A1 PHE 316 HD2 -0.02 0.08 -0.45 -0.04 7.28 6.85 1wn1A1 PHE 316 HE2 0.02 -0.01 -0.23 -0.04 7.38 7.12 1wn1A1 PHE 316 HZ 0.01 -0.02 -0.20 -0.04 7.32 7.07 1wn1A1 THR 317 H -0.01 0.57 0.33 -0.55 8.28 8.62 1wn1A1 THR 317 HA -0.04 0.25 1.20 -0.75 4.39 5.05 1wn1A1 THR 317 HB -0.10 0.11 0.06 -0.04 4.32 4.35 1wn1A1 THR 317 HG23 -0.25 0.04 -0.05 -0.04 1.22 0.92 1wn1A1 ILE 318 H 0.02 0.48 0.28 -0.55 8.25 8.48 1wn1A1 ILE 318 HA 0.13 0.11 0.72 -0.75 4.18 4.38 1wn1A1 ILE 318 HB 0.09 -0.05 0.20 -0.04 1.89 2.08 1wn1A1 ILE 318 HG12 0.24 0.01 -0.17 -0.04 1.49 1.54 1wn1A1 ILE 318 HG13 0.30 -0.06 -0.36 -0.04 1.21 1.04 1wn1A1 ILE 318 HG23 0.11 0.02 -0.03 -0.04 0.93 0.98 1wn1A1 ILE 318 HD13 0.29 -0.02 -0.27 -0.04 0.88 0.84 1wn1A1 GLU 319 H 0.10 1.02 0.24 -0.55 8.60 9.42 1wn1A1 GLU 319 HA 0.01 0.47 0.96 -0.75 4.29 4.98 1wn1A1 GLU 319 HB2 0.04 -0.05 -0.05 -0.04 2.09 1.99 1wn1A1 GLU 319 HB3 0.00 -0.09 -0.16 -0.04 1.99 1.70 1wn1A1 GLU 319 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 1wn1A1 GLU 319 HG3 0.10 0.05 -0.01 -0.04 2.34 2.43 1wn1A1 PRO 320 HA 0.12 0.09 0.52 -0.51 4.44 4.66 1wn1A1 PRO 320 HB2 -0.52 0.02 -0.03 -0.04 2.28 1.71 1wn1A1 PRO 320 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.97 1wn1A1 PRO 320 HG2 -0.14 0.04 0.10 -0.04 2.03 1.98 1wn1A1 PRO 320 HG3 -0.06 -0.01 -0.10 -0.04 2.03 1.83 1wn1A1 PRO 320 HD2 -0.01 0.29 0.12 -0.04 3.68 4.03 1wn1A1 PRO 320 HD3 0.06 0.02 0.07 -0.04 3.65 3.76 1wn1A1 GLY 321 H -0.72 0.19 0.21 -0.55 8.43 7.56 1wn1A1 GLY 321 HA2 -0.34 0.28 0.91 -0.51 4.01 4.36 1wn1A1 GLY 321 HA3 -0.11 -0.00 0.27 -0.51 4.01 3.66 1wn1A1 ILE 322 H -0.56 0.41 0.30 -0.55 8.25 7.85 1wn1A1 ILE 322 HA -0.14 0.50 1.08 -0.75 4.18 4.86 1wn1A1 ILE 322 HB -0.33 -0.05 0.15 -0.04 1.89 1.62 1wn1A1 ILE 322 HG12 -0.09 0.10 -0.10 -0.04 1.49 1.35 1wn1A1 ILE 322 HG13 -0.30 -0.05 -0.28 -0.04 1.21 0.53 1wn1A1 ILE 322 HG23 -0.23 -0.03 -0.15 -0.04 0.93 0.48 1wn1A1 ILE 322 HD13 -0.28 0.02 -0.03 -0.04 0.88 0.55 1wn1A1 TYR 323 H 0.20 0.75 0.31 -0.55 8.29 9.00 1wn1A1 TYR 323 HA -0.01 0.18 1.20 -0.75 4.56 5.18 1wn1A1 TYR 323 HB2 0.10 -0.10 0.20 -0.04 3.06 3.22 1wn1A1 TYR 323 HB3 0.06 0.31 0.18 -0.04 2.98 3.48 1wn1A1 TYR 323 HD2 0.07 0.15 -0.14 -0.04 7.15 7.19 1wn1A1 TYR 323 HE2 0.05 0.02 -0.22 -0.04 6.85 6.65 1wn1A1 VAL 324 H -0.06 0.36 0.14 -0.55 8.24 8.13 1wn1A1 VAL 324 HA -0.17 0.23 0.99 -0.75 4.13 4.42 1wn1A1 VAL 324 HB -0.18 -0.12 0.14 -0.04 2.12 1.91 1wn1A1 VAL 324 HG13 -0.29 0.05 -0.06 -0.04 0.97 0.63 1wn1A1 VAL 324 HG23 -0.61 0.00 -0.14 -0.04 0.95 0.17 1wn1A1 PRO 325 HA 0.03 0.02 0.39 -0.51 4.44 4.37 1wn1A1 PRO 325 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 1wn1A1 PRO 325 HB3 0.04 -0.00 0.11 -0.04 2.02 2.12 1wn1A1 PRO 325 HG2 0.09 0.04 0.09 -0.04 2.03 2.20 1wn1A1 PRO 325 HG3 0.08 0.07 0.06 -0.04 2.03 2.20 1wn1A1 PRO 325 HD2 0.06 0.07 0.22 -0.04 3.68 3.99 1wn1A1 PRO 325 HD3 0.12 0.41 0.26 -0.04 3.65 4.39 1wn1A1 GLY 326 H 0.01 0.14 0.16 -0.55 8.43 8.19 1wn1A1 GLY 326 HA2 0.00 -0.03 0.39 -0.51 4.01 3.86 1wn1A1 GLY 326 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1wn1A1 LEU 327 H -0.02 0.40 -0.78 -0.55 8.37 7.43 1wn1A1 LEU 327 HA -0.02 0.12 0.99 -0.75 4.35 4.69 1wn1A1 LEU 327 HB2 -0.04 -0.01 -0.03 -0.04 1.64 1.52 1wn1A1 LEU 327 HB3 -0.07 0.18 0.14 -0.04 1.64 1.85 1wn1A1 LEU 327 HG -0.05 -0.01 -0.29 -0.04 1.64 1.25 1wn1A1 LEU 327 HD13 -0.02 -0.04 0.04 -0.04 0.93 0.87 1wn1A1 LEU 327 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.66 1wn1A1 GLY 328 H -0.03 0.63 0.19 -0.55 8.43 8.68 1wn1A1 GLY 328 HA2 0.00 -0.03 0.20 -0.51 4.01 3.68 1wn1A1 GLY 328 HA3 -0.01 0.10 0.59 -0.51 4.01 4.18 1wn1A1 GLY 329 H -0.01 0.28 0.10 -0.55 8.43 8.24 1wn1A1 GLY 329 HA2 -0.17 0.27 0.61 -0.51 4.01 4.21 1wn1A1 GLY 329 HA3 -0.01 0.34 0.27 -0.51 4.01 4.10 1wn1A1 VAL 330 H -0.46 0.42 0.21 -0.55 8.24 7.86 1wn1A1 VAL 330 HA -0.10 0.08 0.63 -0.75 4.13 3.99 1wn1A1 VAL 330 HB -0.25 -0.02 -0.03 -0.04 2.12 1.78 1wn1A1 VAL 330 HG13 -0.34 -0.01 -0.16 -0.04 0.97 0.42 1wn1A1 VAL 330 HG23 -0.03 -0.03 -0.33 -0.04 0.95 0.52 1wn1A1 ARG 331 H -0.10 0.25 0.06 -0.55 8.46 8.11 1wn1A1 ARG 331 HA -0.15 0.35 0.82 -0.75 4.34 4.61 1wn1A1 ARG 331 HB2 0.09 -0.03 -0.30 -0.04 1.90 1.61 1wn1A1 ARG 331 HB3 0.05 -0.08 -0.13 -0.04 1.80 1.59 1wn1A1 ARG 331 HG2 0.01 -0.02 -0.40 -0.04 1.67 1.23 1wn1A1 ARG 331 HG3 0.13 0.21 -0.36 -0.04 1.67 1.61 1wn1A1 ARG 331 HD2 0.05 -0.07 -0.23 -0.04 3.22 2.92 1wn1A1 ARG 331 HD3 0.07 0.08 -0.18 -0.04 3.22 3.15 1wn1A1 ILE 332 H -0.13 0.43 0.10 -0.55 8.25 8.10 1wn1A1 ILE 332 HA -0.13 0.25 0.86 -0.75 4.18 4.40 1wn1A1 ILE 332 HB -0.17 0.00 0.11 -0.04 1.89 1.80 1wn1A1 ILE 332 HG12 -0.25 0.03 -0.02 -0.04 1.49 1.21 1wn1A1 ILE 332 HG13 -0.37 -0.15 -0.40 -0.04 1.21 0.26 1wn1A1 ILE 332 HG23 -0.13 0.00 -0.02 -0.04 0.93 0.75 1wn1A1 ILE 332 HD13 -0.50 0.00 -0.07 -0.04 0.88 0.28 1wn1A1 GLU 333 H -0.11 0.58 0.33 -0.55 8.60 8.84 1wn1A1 GLU 333 HA -0.05 0.51 1.32 -0.75 4.29 5.32 1wn1A1 GLU 333 HB2 -0.02 0.02 -0.15 -0.04 2.09 1.90 1wn1A1 GLU 333 HB3 -0.06 -0.13 0.01 -0.04 1.99 1.76 1wn1A1 GLU 333 HG2 -0.07 0.03 -0.45 -0.04 2.34 1.81 1wn1A1 GLU 333 HG3 -0.04 -0.03 -0.16 -0.04 2.34 2.06 1wn1A1 ASP 334 H -0.06 0.44 0.37 -0.55 8.40 8.59 1wn1A1 ASP 334 HA -0.12 0.12 1.01 -0.75 4.63 4.90 1wn1A1 ASP 334 HB2 -0.13 0.02 0.08 -0.04 2.71 2.64 1wn1A1 ASP 334 HB3 -0.16 -0.03 0.14 -0.04 2.70 2.61 1wn1A1 ASP 335 H -0.10 0.02 0.28 -0.55 8.40 8.06 1wn1A1 ASP 335 HA -0.10 0.23 0.87 -0.75 4.63 4.88 1wn1A1 ASP 335 HB2 -0.07 -0.13 0.17 -0.04 2.71 2.64 1wn1A1 ASP 335 HB3 -0.06 0.10 0.03 -0.04 2.70 2.73 1wn1A1 ILE 336 H -0.26 1.07 0.45 -0.55 8.25 8.96 1wn1A1 ILE 336 HA -0.12 0.24 1.22 -0.75 4.18 4.77 1wn1A1 ILE 336 HB -0.48 0.03 -0.03 -0.04 1.89 1.37 1wn1A1 ILE 336 HG12 0.35 0.03 -0.15 -0.04 1.49 1.69 1wn1A1 ILE 336 HG13 0.04 0.00 -0.24 -0.04 1.21 0.97 1wn1A1 ILE 336 HG23 -0.11 -0.04 -0.23 -0.04 0.93 0.51 1wn1A1 ILE 336 HD13 -0.01 -0.06 -0.41 -0.04 0.88 0.36 1wn1A1 VAL 337 H -0.10 0.51 0.32 -0.55 8.24 8.42 1wn1A1 VAL 337 HA -0.19 0.43 1.06 -0.75 4.13 4.68 1wn1A1 VAL 337 HB -0.07 -0.02 -0.04 -0.04 2.12 1.95 1wn1A1 VAL 337 HG13 -0.03 0.03 -0.05 -0.04 0.97 0.88 1wn1A1 VAL 337 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 1wn1A1 VAL 338 H -0.05 0.49 0.22 -0.55 8.24 8.35 1wn1A1 VAL 338 HA -0.00 0.26 0.60 -0.75 4.13 4.23 1wn1A1 VAL 338 HB 0.05 -0.12 0.25 -0.04 2.12 2.26 1wn1A1 VAL 338 HG13 0.04 -0.05 -0.51 -0.04 0.97 0.40 1wn1A1 VAL 338 HG23 0.15 0.04 -0.17 -0.04 0.95 0.93 1wn1A1 ASP 339 H -0.00 0.92 0.21 -0.55 8.40 8.98 1wn1A1 ASP 339 HA 0.00 -0.00 0.84 -0.75 4.63 4.71 1wn1A1 ASP 339 HB2 -0.01 -0.00 -0.24 -0.04 2.71 2.42 1wn1A1 ASP 339 HB3 0.00 0.11 -0.00 -0.04 2.70 2.76 1wn1A1 GLU 340 H 0.00 0.13 0.13 -0.55 8.60 8.32 1wn1A1 GLU 340 HA 0.00 0.02 0.34 -0.75 4.29 3.90 1wn1A1 GLU 340 HB2 -0.00 0.24 0.19 -0.04 2.09 2.48 1wn1A1 GLU 340 HB3 -0.00 0.01 0.19 -0.04 1.99 2.14 1wn1A1 GLU 340 HG2 0.00 -0.12 -0.30 -0.04 2.34 1.88 1wn1A1 GLU 340 HG3 0.00 0.06 -0.10 -0.04 2.34 2.26 1wn1A1 GLY 341 H 0.01 -0.01 -0.19 -0.55 8.43 7.69 1wn1A1 GLY 341 HA2 0.01 -0.08 0.22 -0.51 4.01 3.64 1wn1A1 GLY 341 HA3 -0.00 0.09 0.32 -0.51 4.01 3.92 1wn1A1 LYS 342 H -0.01 0.26 -0.65 -0.55 8.42 7.47 1wn1A1 LYS 342 HA -0.05 0.26 0.85 -0.75 4.32 4.62 1wn1A1 LYS 342 HB2 -0.03 0.01 -0.14 -0.04 1.87 1.67 1wn1A1 LYS 342 HB3 -0.02 0.05 -0.02 -0.04 1.79 1.76 1wn1A1 LYS 342 HG2 -0.09 0.18 0.09 -0.04 1.46 1.60 1wn1A1 LYS 342 HG3 -0.10 0.08 0.19 -0.04 1.46 1.59 1wn1A1 LYS 342 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.64 1wn1A1 LYS 342 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 1wn1A1 LYS 342 HE2 0.00 0.06 0.01 -0.04 2.99 3.02 1wn1A1 LYS 342 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.89 1wn1A1 GLY 343 H -0.17 0.39 0.17 -0.55 8.43 8.27 1wn1A1 GLY 343 HA2 -0.02 0.08 0.66 -0.51 4.01 4.22 1wn1A1 GLY 343 HA3 -0.19 0.09 0.31 -0.51 4.01 3.72 1wn1A1 ARG 344 H 0.08 0.37 0.28 -0.55 8.46 8.65 1wn1A1 ARG 344 HA 0.28 0.13 0.82 -0.75 4.34 4.81 1wn1A1 ARG 344 HB2 0.05 0.07 -0.12 -0.04 1.90 1.86 1wn1A1 ARG 344 HB3 0.02 -0.03 0.09 -0.04 1.80 1.85 1wn1A1 ARG 344 HG2 0.01 0.01 -0.32 -0.04 1.67 1.32 1wn1A1 ARG 344 HG3 0.04 0.02 -0.04 -0.04 1.67 1.65 1wn1A1 ARG 344 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 1wn1A1 ARG 344 HD3 0.02 0.01 -0.06 -0.04 3.22 3.16 1wn1A1 ARG 345 H 0.00 0.15 0.09 -0.55 8.46 8.16 1wn1A1 ARG 345 HA -0.12 0.09 0.58 -0.75 4.34 4.14 1wn1A1 ARG 345 HB2 -0.23 -0.05 0.13 -0.04 1.90 1.71 1wn1A1 ARG 345 HB3 -0.21 0.30 0.01 -0.04 1.80 1.86 1wn1A1 ARG 345 HG2 -0.52 -0.03 0.01 -0.04 1.67 1.10 1wn1A1 ARG 345 HG3 -1.27 -0.03 0.02 -0.04 1.67 0.35 1wn1A1 ARG 345 HD2 -0.38 -0.04 0.03 -0.04 3.22 2.78 1wn1A1 ARG 345 HD3 -0.29 0.18 0.08 -0.04 3.22 3.15 1wn1A1 LEU 346 H -0.09 0.77 0.50 -0.55 8.37 9.00 1wn1A1 LEU 346 HA -0.05 0.09 0.61 -0.75 4.35 4.24 1wn1A1 LEU 346 HB2 -0.07 -0.03 0.12 -0.04 1.64 1.62 1wn1A1 LEU 346 HB3 -0.05 -0.03 -0.00 -0.04 1.64 1.52 1wn1A1 LEU 346 HG -0.07 0.07 -0.07 -0.04 1.64 1.53 1wn1A1 LEU 346 HD13 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1wn1A1 LEU 346 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1wn1A1 THR 347 H -0.10 0.09 0.21 -0.55 8.28 7.93 1wn1A1 THR 347 HA -0.07 0.13 0.72 -0.75 4.39 4.41 1wn1A1 THR 347 HB -0.11 0.03 0.06 -0.04 4.32 4.26 1wn1A1 THR 347 HG23 -0.07 0.04 0.03 -0.04 1.22 1.17 1wn1A1 LYS 348 H -0.07 0.10 0.09 -0.55 8.42 7.99 1wn1A1 LYS 348 HA -0.11 0.25 0.84 -0.75 4.32 4.56 1wn1A1 LYS 348 HB2 -0.05 -0.03 -0.02 -0.04 1.87 1.74 1wn1A1 LYS 348 HB3 -0.05 -0.01 0.09 -0.04 1.79 1.77 1wn1A1 LYS 348 HG2 -0.07 0.04 -0.20 -0.04 1.46 1.19 1wn1A1 LYS 348 HG3 -0.07 -0.05 -0.71 -0.04 1.46 0.58 1wn1A1 LYS 348 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.50 1wn1A1 LYS 348 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.50 1wn1A1 LYS 348 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 1wn1A1 LYS 348 HE3 -0.05 0.16 -0.09 -0.04 2.99 2.97 1wn1A1 ALA 349 H -0.09 0.00 -0.02 -0.55 8.40 7.75 1wn1A1 ALA 349 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1wn1A1 ALA 349 HB3 -0.16 0.01 0.06 -0.04 1.41 1.28 1wn1A1 GLU 350 H 0.12 0.04 0.15 -0.55 8.60 8.37 1wn1A1 GLU 350 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 1wn1A1 GLU 350 HB2 0.11 -0.00 0.14 -0.04 2.09 2.30 1wn1A1 GLU 350 HB3 0.30 0.01 0.10 -0.04 1.99 2.36 1wn1A1 GLU 350 HG2 0.07 0.01 -0.04 -0.04 2.34 2.35 1wn1A1 GLU 350 HG3 0.09 0.13 -0.23 -0.04 2.34 2.29 1wn1A1 ARG 351 H 0.00 0.03 0.20 -0.55 8.46 8.14 1wn1A1 ARG 351 HA -0.01 0.25 0.90 -0.75 4.34 4.72 1wn1A1 ARG 351 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 1wn1A1 ARG 351 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1wn1A1 ARG 351 HG2 -0.10 0.00 -0.02 -0.04 1.67 1.51 1wn1A1 ARG 351 HG3 -0.09 0.24 -0.13 -0.04 1.67 1.64 1wn1A1 ARG 351 HD2 -0.09 -0.04 -0.03 -0.04 3.22 3.03 1wn1A1 ARG 351 HD3 -0.13 0.01 -0.08 -0.04 3.22 2.97 1wn1A1 GLU 352 H 0.04 -0.05 0.02 -0.55 8.60 8.07 1wn1A1 GLU 352 HA 0.09 0.05 0.45 -0.75 4.29 4.12 1wn1A1 GLU 352 HB2 0.01 0.00 -0.04 -0.04 2.09 2.02 1wn1A1 GLU 352 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1wn1A1 GLU 352 HG2 0.02 -0.08 0.08 -0.04 2.34 2.31 1wn1A1 GLU 352 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 1wn1A1 LEU 353 H -0.22 0.05 0.14 -0.55 8.37 7.80 1wn1A1 LEU 353 HA -0.53 0.16 0.48 -0.75 4.35 3.71 1wn1A1 LEU 353 HB2 -1.52 0.03 0.10 -0.04 1.64 0.20 1wn1A1 LEU 353 HB3 -0.41 -0.06 0.14 -0.04 1.64 1.28 1wn1A1 LEU 353 HG -0.25 -0.04 -0.38 -0.04 1.64 0.92 1wn1A1 LEU 353 HD13 -0.39 -0.01 -0.04 -0.04 0.93 0.45 1wn1A1 LEU 353 HD23 -0.26 -0.02 -0.06 -0.04 0.89 0.51 1wn1A1 ILE 354 H -0.07 0.25 0.27 -0.55 8.25 8.16 1wn1A1 ILE 354 HA -0.05 0.15 0.94 -0.75 4.18 4.47 1wn1A1 ILE 354 HB 0.06 -0.01 0.11 -0.04 1.89 2.00 1wn1A1 ILE 354 HG12 -0.00 -0.01 -0.12 -0.04 1.49 1.32 1wn1A1 ILE 354 HG13 0.05 0.24 -0.24 -0.04 1.21 1.22 1wn1A1 ILE 354 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1wn1A1 ILE 354 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.84 1wn1A1 ILE 355 H -0.04 0.24 0.17 -0.55 8.25 8.07 1wn1A1 ILE 355 HA -0.03 0.43 1.13 -0.75 4.18 4.96 1wn1A1 ILE 355 HB -0.04 -0.03 0.09 -0.04 1.89 1.88 1wn1A1 ILE 355 HG12 -0.08 -0.01 -0.30 -0.04 1.49 1.06 1wn1A1 ILE 355 HG13 -0.05 -0.04 -0.09 -0.04 1.21 0.99 1wn1A1 ILE 355 HG23 -0.02 -0.05 -0.19 -0.04 0.93 0.63 1wn1A1 ILE 355 HD13 -0.06 0.05 -0.12 -0.04 0.88 0.71 1wn1A1 LEU 356 H -0.01 0.65 0.37 -0.55 8.37 8.83 1wn1A1 LEU 356 HA -0.02 0.26 0.73 -0.75 4.35 4.57 1wn1A1 LEU 356 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.65 1wn1A1 LEU 356 HB3 -0.01 0.05 0.10 -0.04 1.64 1.74 1wn1A1 LEU 356 HG -0.03 -0.05 -0.19 -0.04 1.64 1.33 1wn1A1 LEU 356 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 1wn1A1 LEU 356 HD23 -0.07 0.04 -0.02 -0.04 0.89 0.81