============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 7 1.040 -2.299 26.390 32.387 -99.200 -91.000 TRP6 7 1.020 -0.916 24.707 31.456 -99.200 -91.000 HIS 18 0.900 -21.961 24.278 4.666 -99.200 -91.000 TRP 39 1.040 -39.259 17.941 0.403 -99.200 -91.000 TRP6 39 1.020 -38.174 17.557 2.483 -99.200 -91.000 TRP 42 1.040 -34.929 26.489 2.339 -99.200 -91.000 TRP6 42 1.020 -33.447 26.419 4.185 -99.200 -91.000 HIS 45 0.900 -30.145 32.342 -5.857 -99.200 -91.000 HIS 52 0.900 -31.611 32.246 11.450 -99.200 -91.000 TYR 54 0.840 -22.172 37.127 6.780 -99.200 -91.000 HIS 67 0.900 -11.940 31.949 24.883 -99.200 -91.000 TYR 68 0.840 -9.362 31.458 20.455 -99.200 -91.000 TYR 85 0.840 -3.915 32.315 4.625 -99.200 -91.000 PHE 106 1.000 -9.888 39.168 13.967 -99.200 -91.000 HIS 114 0.900 -6.165 35.207 2.192 -99.200 -91.000 TYR 115 0.840 -12.100 32.953 -3.148 -99.200 -91.000 PHE 124 1.000 -10.662 23.092 2.713 -99.200 -91.000 PHE 129 1.000 -6.958 18.456 -6.064 -99.200 -91.000 PHE 178 1.000 -40.253 7.612 4.457 -99.200 -91.000 TRP 182 1.040 -32.339 1.495 4.431 -99.200 -91.000 TRP6 182 1.020 -31.675 2.115 6.621 -99.200 -91.000 TRP 211 1.040 -35.302 23.885 15.266 -99.200 -91.000 TRP6 211 1.020 -37.586 23.935 15.907 -99.200 -91.000 TRP 222 1.040 -45.256 20.194 3.336 -99.200 -91.000 TRP6 222 1.020 -43.351 18.781 3.244 -99.200 -91.000 TYR 242 0.840 -22.222 12.763 8.202 -99.200 -91.000 TYR 250 0.840 -9.990 2.664 0.846 -99.200 -91.000 TRP 277 1.040 -8.507 31.494 14.630 -99.200 -91.000 TRP6 277 1.020 -10.160 33.154 15.031 -99.200 -91.000 HIS 283 0.900 -17.779 21.946 1.560 -99.200 -91.000 PHE 296 1.000 -12.935 14.758 19.621 -99.200 -91.000 TRP 298 1.040 -19.118 15.553 17.960 -99.200 -91.000 TRP6 298 1.020 -17.176 15.666 16.601 -99.200 -91.000 TYR 303 0.840 -26.913 19.611 17.655 -99.200 -91.000 TRP 319 1.040 -4.071 25.943 25.614 -99.200 -91.000 TRP6 319 1.020 -4.625 27.931 26.788 -99.200 -91.000 TYR 328 0.840 1.068 20.285 29.134 -99.200 -91.000 TYR 332 0.840 -12.068 23.596 21.760 -99.200 -91.000 PHE 333 1.000 -18.139 19.315 16.425 -99.200 -91.000 HIS 351 0.900 -28.312 32.299 26.703 -99.200 -91.000 TRP 358 1.040 -8.458 12.820 21.312 -99.200 -91.000 TRP6 358 1.020 -6.215 13.214 21.931 -99.200 -91.000 PHE 374 1.000 2.404 20.372 19.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wnhA1 ASP 8 HA 0.00 -0.02 0.17 -0.75 4.63 4.03 2wnhA1 ASP 8 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 2wnhA1 ASP 8 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 2wnhA1 PRO 9 HA 0.02 0.11 0.68 -0.51 4.44 4.75 2wnhA1 PRO 9 HB2 0.02 0.08 0.01 -0.04 2.28 2.35 2wnhA1 PRO 9 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 2wnhA1 PRO 9 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 2wnhA1 PRO 9 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 2wnhA1 PRO 9 HD2 0.00 0.01 0.18 -0.04 3.68 3.84 2wnhA1 PRO 9 HD3 0.01 0.16 0.14 -0.04 3.65 3.91 2wnhA1 PRO 10 HA -0.02 0.11 0.58 -0.51 4.44 4.60 2wnhA1 PRO 10 HB2 -0.04 0.08 0.08 -0.04 2.28 2.36 2wnhA1 PRO 10 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2wnhA1 PRO 10 HG2 -0.06 -0.00 -0.07 -0.04 2.03 1.86 2wnhA1 PRO 10 HG3 0.01 0.00 0.06 -0.04 2.03 2.06 2wnhA1 PRO 10 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 2wnhA1 PRO 10 HD3 0.03 0.24 0.23 -0.04 3.65 4.10 2wnhA1 PRO 11 HA -0.08 0.05 0.59 -0.51 4.44 4.50 2wnhA1 PRO 11 HB2 -0.08 0.00 -0.04 -0.04 2.28 2.12 2wnhA1 PRO 11 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 2wnhA1 PRO 11 HG2 -0.06 -0.01 0.09 -0.04 2.03 2.02 2wnhA1 PRO 11 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 2wnhA1 PRO 11 HD2 -0.04 0.08 0.23 -0.04 3.68 3.91 2wnhA1 PRO 11 HD3 -0.03 0.15 0.14 -0.04 3.65 3.86 2wnhA1 ARG 12 H -0.17 0.22 0.22 -0.55 8.46 8.18 2wnhA1 ARG 12 HA -0.48 0.09 0.91 -0.75 4.34 4.09 2wnhA1 ARG 12 HB2 -0.39 0.01 0.08 -0.04 1.90 1.55 2wnhA1 ARG 12 HB3 -1.60 -0.09 0.00 -0.04 1.80 0.08 2wnhA1 ARG 12 HG2 -0.21 0.33 -0.28 -0.04 1.67 1.48 2wnhA1 ARG 12 HG3 -0.12 -0.04 -0.04 -0.04 1.67 1.43 2wnhA1 ARG 12 HD2 -1.46 -0.12 -0.02 -0.04 3.22 1.58 2wnhA1 ARG 12 HD3 -0.43 0.15 -0.14 -0.04 3.22 2.76 2wnhA1 ASP 13 H -0.48 0.03 0.04 -0.55 8.40 7.45 2wnhA1 ASP 13 HA -0.12 0.21 0.54 -0.75 4.63 4.51 2wnhA1 ASP 13 HB2 -0.09 0.08 -0.03 -0.04 2.71 2.62 2wnhA1 ASP 13 HB3 -0.09 -0.21 0.18 -0.04 2.70 2.53 2wnhA1 TRP 14 H 0.02 0.14 -0.01 -0.55 7.97 7.58 2wnhA1 TRP 14 HA 0.18 0.14 0.50 -0.75 4.62 4.68 2wnhA1 TRP 14 HB2 0.06 0.02 0.09 -0.04 3.23 3.36 2wnhA1 TRP 14 HB3 0.18 0.07 -0.09 -0.04 3.23 3.34 2wnhA1 TRP 14 HD1 -0.11 0.04 -0.02 -0.04 7.22 7.09 2wnhA1 TRP 14 HE1 -0.16 -0.03 0.02 -0.04 10.20 10.00 2wnhA1 TRP 14 HE3 0.20 0.17 -0.36 -0.04 7.59 7.55 2wnhA1 TRP 14 HZ2 -0.26 0.07 -0.06 -0.04 7.44 7.15 2wnhA1 TRP 14 HZ3 0.15 0.03 -0.30 -0.04 7.13 6.97 2wnhA1 TRP 14 HH2 -0.75 0.04 -0.13 -0.04 7.19 6.31 2wnhA1 GLN 15 H 0.58 0.68 0.42 -0.55 8.47 9.60 2wnhA1 GLN 15 HA 0.25 0.23 0.95 -0.75 4.36 5.03 2wnhA1 GLN 15 HB2 0.13 -0.01 -0.01 -0.04 2.15 2.22 2wnhA1 GLN 15 HB3 0.14 -0.08 0.15 -0.04 2.02 2.19 2wnhA1 GLN 15 HG2 0.03 -0.06 -0.05 -0.04 2.40 2.27 2wnhA1 GLN 15 HG3 -0.02 0.09 -0.39 -0.04 2.39 2.03 2wnhA1 GLN 15 HE21 -0.03 0.15 0.02 -0.04 6.97 7.07 2wnhA1 GLN 15 HE22 -0.10 0.45 0.01 -0.04 7.69 8.01 2wnhA1 LEU 16 H -0.21 0.26 0.10 -0.55 8.37 7.97 2wnhA1 LEU 16 HA -1.13 0.04 0.79 -0.75 4.35 3.31 2wnhA1 LEU 16 HB2 -2.00 -0.05 0.06 -0.04 1.64 -0.39 2wnhA1 LEU 16 HB3 -0.56 0.07 0.12 -0.04 1.64 1.23 2wnhA1 LEU 16 HG -0.57 0.05 -0.28 -0.04 1.64 0.80 2wnhA1 LEU 16 HD13 -1.05 0.04 -0.03 -0.04 0.93 -0.15 2wnhA1 LEU 16 HD23 -0.37 -0.01 -0.07 -0.04 0.89 0.40 2wnhA1 GLU 17 H -0.36 0.63 0.47 -0.55 8.60 8.80 2wnhA1 GLU 17 HA -0.14 0.18 0.85 -0.75 4.29 4.43 2wnhA1 GLU 17 HB2 -0.11 0.07 0.05 -0.04 2.09 2.06 2wnhA1 GLU 17 HB3 -0.08 -0.03 0.01 -0.04 1.99 1.84 2wnhA1 GLU 17 HG2 -0.04 0.01 -0.15 -0.04 2.34 2.11 2wnhA1 GLU 17 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.24 2wnhA1 LYS 18 H -0.26 0.18 0.30 -0.55 8.42 8.09 2wnhA1 LYS 18 HA -0.11 0.35 0.83 -0.75 4.32 4.63 2wnhA1 LYS 18 HB2 -0.05 0.06 -0.16 -0.04 1.87 1.68 2wnhA1 LYS 18 HB3 -0.04 -0.13 0.05 -0.04 1.79 1.63 2wnhA1 LYS 18 HG2 0.01 0.13 -0.05 -0.04 1.46 1.51 2wnhA1 LYS 18 HG3 0.01 -0.14 -0.35 -0.04 1.46 0.94 2wnhA1 LYS 18 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2wnhA1 LYS 18 HD3 -0.00 0.12 0.14 -0.04 1.68 1.90 2wnhA1 LYS 18 HE2 0.06 -0.10 -0.16 -0.04 2.99 2.75 2wnhA1 LYS 18 HE3 0.07 -0.17 -0.27 -0.04 2.99 2.58 2wnhA1 VAL 19 H -0.09 0.73 0.39 -0.55 8.24 8.73 2wnhA1 VAL 19 HA -0.11 0.26 1.12 -0.75 4.13 4.65 2wnhA1 VAL 19 HB -0.44 -0.02 0.18 -0.04 2.12 1.80 2wnhA1 VAL 19 HG13 -0.18 -0.02 -0.19 -0.04 0.97 0.54 2wnhA1 VAL 19 HG23 -0.93 -0.01 -0.11 -0.04 0.95 -0.14 2wnhA1 VAL 20 H 0.02 0.72 0.36 -0.55 8.24 8.79 2wnhA1 VAL 20 HA 0.15 0.24 0.93 -0.75 4.13 4.69 2wnhA1 VAL 20 HB 0.04 -0.06 0.16 -0.04 2.12 2.22 2wnhA1 VAL 20 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 2wnhA1 VAL 20 HG23 0.06 0.01 -0.27 -0.04 0.95 0.70 2wnhA1 GLU 21 H 0.19 0.69 0.35 -0.55 8.60 9.29 2wnhA1 GLU 21 HA 0.07 0.28 1.09 -0.75 4.29 4.98 2wnhA1 GLU 21 HB2 0.32 -0.01 -0.15 -0.04 2.09 2.21 2wnhA1 GLU 21 HB3 0.40 -0.06 0.10 -0.04 1.99 2.39 2wnhA1 GLU 21 HG2 0.14 -0.06 -0.31 -0.04 2.34 2.06 2wnhA1 GLU 21 HG3 0.07 0.09 -0.14 -0.04 2.34 2.32 2wnhA1 LEU 22 H 0.06 0.78 0.34 -0.55 8.37 9.00 2wnhA1 LEU 22 HA 0.08 0.23 0.99 -0.75 4.35 4.89 2wnhA1 LEU 22 HB2 0.10 0.03 -0.02 -0.04 1.64 1.72 2wnhA1 LEU 22 HB3 0.09 -0.02 0.19 -0.04 1.64 1.86 2wnhA1 LEU 22 HG 0.08 -0.05 -0.28 -0.04 1.64 1.35 2wnhA1 LEU 22 HD13 0.13 0.00 -0.14 -0.04 0.93 0.88 2wnhA1 LEU 22 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.81 2wnhA1 SER 23 H 0.01 0.77 0.31 -0.55 8.46 9.00 2wnhA1 SER 23 HA -0.01 0.25 0.91 -0.75 4.49 4.89 2wnhA1 SER 23 HB2 0.02 -0.03 -0.09 -0.04 3.95 3.81 2wnhA1 SER 23 HB3 -0.03 -0.07 0.05 -0.04 3.93 3.84 2wnhA1 ARG 24 H -0.04 0.66 0.19 -0.55 8.46 8.72 2wnhA1 ARG 24 HA -0.15 0.00 0.54 -0.75 4.34 3.98 2wnhA1 ARG 24 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 2wnhA1 ARG 24 HB3 -0.10 -0.00 0.11 -0.04 1.80 1.76 2wnhA1 ARG 24 HG2 -0.65 0.18 0.11 -0.04 1.67 1.27 2wnhA1 ARG 24 HG3 -0.28 -0.30 0.05 -0.04 1.67 1.10 2wnhA1 ARG 24 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.06 2wnhA1 ARG 24 HD3 -0.11 0.12 -0.34 -0.04 3.22 2.85 2wnhA1 HIS 25 H -0.32 0.28 0.24 -0.55 8.41 8.06 2wnhA1 HIS 25 HA -0.09 0.07 0.59 -0.75 4.63 4.45 2wnhA1 HIS 25 HB2 -0.06 0.05 -0.09 -0.04 3.26 3.12 2wnhA1 HIS 25 HB3 -0.16 -0.06 -0.07 -0.04 3.20 2.87 2wnhA1 HIS 25 HD2 -0.19 0.00 0.01 -0.04 6.97 6.75 2wnhA1 HIS 25 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 2wnhA1 GLY 26 H 0.09 0.09 0.07 -0.55 8.43 8.14 2wnhA1 GLY 26 HA2 0.06 0.09 0.38 -0.51 4.01 4.03 2wnhA1 GLY 26 HA3 0.07 0.07 0.26 -0.51 4.01 3.91 2wnhA1 ILE 27 H 0.14 0.13 0.10 -0.55 8.25 8.07 2wnhA1 ILE 27 HA 0.18 0.06 0.34 -0.75 4.18 4.01 2wnhA1 ILE 27 HB 0.23 -0.17 0.08 -0.04 1.89 1.99 2wnhA1 ILE 27 HG12 0.21 0.06 -0.01 -0.04 1.49 1.70 2wnhA1 ILE 27 HG13 0.17 -0.08 0.04 -0.04 1.21 1.29 2wnhA1 ILE 27 HG23 0.34 0.01 -0.17 -0.04 0.93 1.07 2wnhA1 ILE 27 HD13 0.25 0.02 -0.25 -0.04 0.88 0.86 2wnhA1 ARG 28 H 0.10 0.19 0.21 -0.55 8.46 8.41 2wnhA1 ARG 28 HA -0.05 0.22 0.84 -0.75 4.34 4.59 2wnhA1 ARG 28 HB2 -0.18 -0.02 -0.06 -0.04 1.90 1.60 2wnhA1 ARG 28 HB3 -0.13 -0.04 -0.25 -0.04 1.80 1.34 2wnhA1 ARG 28 HG2 0.10 0.02 -0.03 -0.04 1.67 1.72 2wnhA1 ARG 28 HG3 -0.04 -0.02 -0.07 -0.04 1.67 1.50 2wnhA1 ARG 28 HD2 -0.13 0.10 -0.06 -0.04 3.22 3.08 2wnhA1 ARG 28 HD3 -0.21 -0.03 -0.06 -0.04 3.22 2.89 2wnhA1 PRO 29 HA -2.40 0.17 0.67 -0.51 4.44 2.38 2wnhA1 PRO 29 HB2 -0.71 0.05 0.04 -0.04 2.28 1.62 2wnhA1 PRO 29 HB3 -2.18 0.03 0.12 -0.04 2.02 -0.05 2wnhA1 PRO 29 HG2 -0.26 0.18 -0.44 -0.04 2.03 1.47 2wnhA1 PRO 29 HG3 -0.26 -0.07 -0.07 -0.04 2.03 1.59 2wnhA1 PRO 29 HD2 -0.26 -0.09 0.16 -0.04 3.68 3.45 2wnhA1 PRO 29 HD3 -0.16 0.20 0.12 -0.04 3.65 3.77 2wnhA1 PRO 30 HA -0.17 0.03 0.49 -0.51 4.44 4.28 2wnhA1 PRO 30 HB2 -0.16 0.04 -0.05 -0.04 2.28 2.07 2wnhA1 PRO 30 HB3 -0.15 0.06 0.08 -0.04 2.02 1.96 2wnhA1 PRO 30 HG2 -0.20 -0.01 0.06 -0.04 2.03 1.84 2wnhA1 PRO 30 HG3 -0.04 0.13 0.07 -0.04 2.03 2.14 2wnhA1 PRO 30 HD2 -1.02 0.08 0.25 -0.04 3.68 2.95 2wnhA1 PRO 30 HD3 -0.22 0.19 0.18 -0.04 3.65 3.76 2wnhA1 THR 31 H -0.11 0.08 0.18 -0.55 8.28 7.87 2wnhA1 THR 31 HA -0.11 0.18 0.55 -0.75 4.39 4.25 2wnhA1 THR 31 HB -0.07 -0.00 0.15 -0.04 4.32 4.36 2wnhA1 THR 31 HG23 -0.07 0.05 0.10 -0.04 1.22 1.26 2wnhA1 ALA 32 H -0.07 0.23 0.07 -0.55 8.40 8.08 2wnhA1 ALA 32 HA -0.06 0.14 0.44 -0.75 4.34 4.11 2wnhA1 ALA 32 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 2wnhA1 GLY 33 H -0.06 0.08 -0.14 -0.55 8.43 7.75 2wnhA1 GLY 33 HA2 -0.05 0.12 0.38 -0.51 4.01 3.95 2wnhA1 GLY 33 HA3 -0.06 0.06 0.25 -0.51 4.01 3.75 2wnhA1 ASN 34 H -0.09 -0.01 -0.22 -0.55 8.53 7.67 2wnhA1 ASN 34 HA -0.11 0.05 0.42 -0.75 4.76 4.36 2wnhA1 ASN 34 HB2 -0.13 0.11 0.14 -0.04 2.88 2.96 2wnhA1 ASN 34 HB3 -0.15 0.10 -0.01 -0.04 2.79 2.69 2wnhA1 ASN 34 HD21 -0.06 0.05 0.03 -0.04 7.03 7.01 2wnhA1 ASN 34 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 2wnhA1 ARG 35 H -0.11 0.54 -0.29 -0.55 8.46 8.05 2wnhA1 ARG 35 HA -0.20 0.03 0.27 -0.75 4.34 3.69 2wnhA1 ARG 35 HB2 -0.08 0.03 0.03 -0.04 1.90 1.84 2wnhA1 ARG 35 HB3 -0.06 0.09 0.13 -0.04 1.80 1.92 2wnhA1 ARG 35 HG2 -0.01 -0.01 -0.24 -0.04 1.67 1.37 2wnhA1 ARG 35 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.65 2wnhA1 ARG 35 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2wnhA1 ARG 35 HD3 0.07 0.03 -0.02 -0.04 3.22 3.26 2wnhA1 GLU 36 H -0.07 0.48 -0.09 -0.55 8.60 8.37 2wnhA1 GLU 36 HA -0.03 0.04 0.45 -0.75 4.29 3.99 2wnhA1 GLU 36 HB2 -0.05 0.08 0.17 -0.04 2.09 2.25 2wnhA1 GLU 36 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 2wnhA1 GLU 36 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2wnhA1 GLU 36 HG3 -0.03 0.17 0.09 -0.04 2.34 2.53 2wnhA1 ALA 37 H -0.09 0.44 -0.21 -0.55 8.40 7.99 2wnhA1 ALA 37 HA -0.06 0.02 0.37 -0.75 4.34 3.91 2wnhA1 ALA 37 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.37 2wnhA1 ILE 38 H -0.23 0.65 0.01 -0.55 8.25 8.14 2wnhA1 ILE 38 HA -0.18 0.02 0.40 -0.75 4.18 3.67 2wnhA1 ILE 38 HB -0.88 0.02 0.03 -0.04 1.89 1.02 2wnhA1 ILE 38 HG12 -0.55 0.07 0.12 -0.04 1.49 1.09 2wnhA1 ILE 38 HG13 -1.57 0.06 -0.19 -0.04 1.21 -0.53 2wnhA1 ILE 38 HG23 -0.34 0.05 -0.07 -0.04 0.93 0.53 2wnhA1 ILE 38 HD13 -1.12 -0.02 -0.06 -0.04 0.88 -0.36 2wnhA1 GLU 39 H -0.17 0.59 -0.08 -0.55 8.60 8.39 2wnhA1 GLU 39 HA 0.21 0.23 0.57 -0.75 4.29 4.55 2wnhA1 GLU 39 HB2 0.02 0.04 0.15 -0.04 2.09 2.26 2wnhA1 GLU 39 HB3 0.13 -0.03 0.01 -0.04 1.99 2.07 2wnhA1 GLU 39 HG2 0.32 0.05 0.14 -0.04 2.34 2.81 2wnhA1 GLU 39 HG3 -0.08 0.09 0.14 -0.04 2.34 2.46 2wnhA1 ALA 40 H -0.01 0.49 -0.15 -0.55 8.40 8.19 2wnhA1 ALA 40 HA 0.04 0.04 0.50 -0.75 4.34 4.17 2wnhA1 ALA 40 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2wnhA1 ALA 41 H 0.00 0.44 -0.21 -0.55 8.40 8.09 2wnhA1 ALA 41 HA 0.02 -0.06 0.32 -0.75 4.34 3.87 2wnhA1 ALA 41 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 2wnhA1 THR 42 H 0.18 0.32 -0.33 -0.55 8.28 7.90 2wnhA1 THR 42 HA 0.22 0.07 0.83 -0.75 4.39 4.76 2wnhA1 THR 42 HB 0.23 0.12 0.10 -0.04 4.32 4.73 2wnhA1 THR 42 HG23 0.55 -0.04 -0.11 -0.04 1.22 1.58 2wnhA1 GLY 43 H 0.12 0.18 -0.23 -0.55 8.43 7.95 2wnhA1 GLY 43 HA2 0.08 -0.03 0.34 -0.51 4.01 3.88 2wnhA1 GLY 43 HA3 0.06 0.04 0.42 -0.51 4.01 4.01 2wnhA1 ARG 44 H 0.20 0.32 -0.00 -0.55 8.46 8.43 2wnhA1 ARG 44 HA 0.09 0.08 0.67 -0.75 4.34 4.42 2wnhA1 ARG 44 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.88 2wnhA1 ARG 44 HB3 -0.06 0.12 -0.27 -0.04 1.80 1.55 2wnhA1 ARG 44 HG2 0.22 -0.13 -0.16 -0.04 1.67 1.57 2wnhA1 ARG 44 HG3 0.14 0.07 -0.35 -0.04 1.67 1.48 2wnhA1 ARG 44 HD2 -0.34 0.06 -0.00 -0.04 3.22 2.89 2wnhA1 ARG 44 HD3 -0.83 0.05 -0.02 -0.04 3.22 2.39 2wnhA1 PRO 45 HA 0.31 0.01 0.66 -0.51 4.44 4.91 2wnhA1 PRO 45 HB2 0.22 0.08 -0.08 -0.04 2.28 2.46 2wnhA1 PRO 45 HB3 0.17 -0.03 0.09 -0.04 2.02 2.21 2wnhA1 PRO 45 HG2 0.19 0.03 0.06 -0.04 2.03 2.27 2wnhA1 PRO 45 HG3 0.12 0.00 0.06 -0.04 2.03 2.18 2wnhA1 PRO 45 HD2 0.11 0.14 0.23 -0.04 3.68 4.11 2wnhA1 PRO 45 HD3 0.11 0.11 0.13 -0.04 3.65 3.96 2wnhA1 TRP 46 H 0.52 0.06 0.16 -0.55 7.97 8.16 2wnhA1 TRP 46 HA 0.34 0.22 0.80 -0.75 4.62 5.23 2wnhA1 TRP 46 HB2 0.16 -0.08 0.08 -0.04 3.23 3.35 2wnhA1 TRP 46 HB3 0.14 0.04 0.08 -0.04 3.23 3.45 2wnhA1 TRP 46 HD1 0.29 0.11 -0.38 -0.04 7.22 7.20 2wnhA1 TRP 46 HE1 0.27 0.07 -0.11 -0.04 10.20 10.39 2wnhA1 TRP 46 HE3 0.12 0.00 0.02 -0.04 7.59 7.69 2wnhA1 TRP 46 HZ2 0.29 0.01 -0.04 -0.04 7.44 7.66 2wnhA1 TRP 46 HZ3 0.14 -0.02 -0.02 -0.04 7.13 7.19 2wnhA1 TRP 46 HH2 0.21 -0.03 0.00 -0.04 7.19 7.33 2wnhA1 THR 47 H 0.06 0.19 0.12 -0.55 8.28 8.10 2wnhA1 THR 47 HA 0.09 -0.01 0.34 -0.75 4.39 4.05 2wnhA1 THR 47 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 2wnhA1 THR 47 HG23 -0.10 -0.03 -0.19 -0.04 1.22 0.85 2wnhA1 GLU 48 H 0.14 0.12 0.18 -0.55 8.60 8.49 2wnhA1 GLU 48 HA 0.25 0.08 0.85 -0.75 4.29 4.72 2wnhA1 GLU 48 HB2 0.10 -0.04 0.17 -0.04 2.09 2.29 2wnhA1 GLU 48 HB3 0.11 0.05 0.03 -0.04 1.99 2.14 2wnhA1 GLU 48 HG2 0.15 0.11 0.00 -0.04 2.34 2.56 2wnhA1 GLU 48 HG3 0.10 -0.03 0.04 -0.04 2.34 2.40 2wnhA1 TRP 49 H 0.45 0.12 0.12 -0.55 7.97 8.11 2wnhA1 TRP 49 HA -0.02 0.13 0.51 -0.75 4.62 4.48 2wnhA1 TRP 49 HB2 -0.01 0.15 0.06 -0.04 3.23 3.39 2wnhA1 TRP 49 HB3 -0.02 -0.15 0.11 -0.04 3.23 3.13 2wnhA1 TRP 49 HD1 0.03 0.05 -0.21 -0.04 7.22 7.05 2wnhA1 TRP 49 HE1 0.08 0.07 0.03 -0.04 10.20 10.34 2wnhA1 TRP 49 HE3 -0.00 -0.10 -0.08 -0.04 7.59 7.36 2wnhA1 TRP 49 HZ2 0.07 0.09 0.03 -0.04 7.44 7.59 2wnhA1 TRP 49 HZ3 0.02 -0.05 -0.28 -0.04 7.13 6.78 2wnhA1 TRP 49 HH2 0.05 -0.01 -0.47 -0.04 7.19 6.72 2wnhA1 THR 50 H 0.12 0.11 0.15 -0.55 8.28 8.12 2wnhA1 THR 50 HA 0.01 0.14 0.45 -0.75 4.39 4.24 2wnhA1 THR 50 HB 0.03 -0.05 0.09 -0.04 4.32 4.35 2wnhA1 THR 50 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 2wnhA1 THR 51 H 0.18 -0.02 -0.26 -0.55 8.28 7.64 2wnhA1 THR 51 HA -0.07 0.11 0.63 -0.75 4.39 4.31 2wnhA1 THR 51 HB 0.14 -0.02 -0.06 -0.04 4.32 4.34 2wnhA1 THR 51 HG23 0.02 0.10 -0.36 -0.04 1.22 0.94 2wnhA1 HIS 52 H -0.15 0.09 0.07 -0.55 8.41 7.87 2wnhA1 HIS 52 HA -0.01 0.09 0.46 -0.75 4.63 4.42 2wnhA1 HIS 52 HB2 -0.03 -0.06 0.05 -0.04 3.26 3.19 2wnhA1 HIS 52 HB3 -0.03 0.04 0.03 -0.04 3.20 3.20 2wnhA1 HIS 52 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.94 2wnhA1 HIS 52 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2wnhA1 ASP 53 H 0.02 0.10 0.15 -0.55 8.40 8.13 2wnhA1 ASP 53 HA -0.20 0.09 0.42 -0.75 4.63 4.19 2wnhA1 ASP 53 HB2 -0.04 -0.09 0.11 -0.04 2.71 2.65 2wnhA1 ASP 53 HB3 -0.10 -0.11 -0.12 -0.04 2.70 2.33 2wnhA1 GLY 54 H -0.21 0.35 -0.03 -0.55 8.43 7.99 2wnhA1 GLY 54 HA2 -0.14 0.02 0.26 -0.51 4.01 3.63 2wnhA1 GLY 54 HA3 -0.10 -0.06 0.44 -0.51 4.01 3.79 2wnhA1 GLU 55 H -0.07 0.56 -0.33 -0.55 8.60 8.21 2wnhA1 GLU 55 HA -0.06 0.01 0.79 -0.75 4.29 4.27 2wnhA1 GLU 55 HB2 0.04 0.07 -0.02 -0.04 2.09 2.14 2wnhA1 GLU 55 HB3 0.02 -0.01 0.05 -0.04 1.99 2.00 2wnhA1 GLU 55 HG2 -0.02 -0.09 -0.08 -0.04 2.34 2.11 2wnhA1 GLU 55 HG3 0.01 0.13 -0.20 -0.04 2.34 2.25 2wnhA1 LEU 56 H -0.01 0.06 0.03 -0.55 8.37 7.90 2wnhA1 LEU 56 HA 0.03 0.26 0.57 -0.75 4.35 4.46 2wnhA1 LEU 56 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 2wnhA1 LEU 56 HB3 0.07 -0.04 0.06 -0.04 1.64 1.69 2wnhA1 LEU 56 HG 0.14 0.17 -0.28 -0.04 1.64 1.63 2wnhA1 LEU 56 HD13 0.08 0.06 -0.21 -0.04 0.93 0.82 2wnhA1 LEU 56 HD23 0.12 -0.00 -0.24 -0.04 0.89 0.73 2wnhA1 THR 57 H 0.12 0.67 0.28 -0.55 8.28 8.80 2wnhA1 THR 57 HA 0.11 0.09 0.42 -0.75 4.39 4.26 2wnhA1 THR 57 HB 0.22 -0.06 0.09 -0.04 4.32 4.53 2wnhA1 THR 57 HG23 0.34 0.07 -0.12 -0.04 1.22 1.48 2wnhA1 GLY 58 H 0.10 0.16 0.14 -0.55 8.43 8.29 2wnhA1 GLY 58 HA2 0.07 0.12 0.44 -0.51 4.01 4.13 2wnhA1 GLY 58 HA3 0.06 0.10 0.33 -0.51 4.01 3.99 2wnhA1 HIS 59 H 0.19 0.11 -0.05 -0.55 8.41 8.12 2wnhA1 HIS 59 HA 0.04 0.12 0.45 -0.75 4.63 4.49 2wnhA1 HIS 59 HB2 0.01 0.02 0.12 -0.04 3.26 3.37 2wnhA1 HIS 59 HB3 0.06 -0.11 0.04 -0.04 3.20 3.15 2wnhA1 HIS 59 HD2 0.04 -0.17 -0.26 -0.04 6.97 6.54 2wnhA1 HIS 59 HE1 -0.07 0.19 -0.04 -0.04 7.75 7.77 2wnhA1 GLY 60 H 0.22 -0.00 -0.46 -0.55 8.43 7.65 2wnhA1 GLY 60 HA2 0.16 0.05 0.39 -0.51 4.01 4.10 2wnhA1 GLY 60 HA3 0.16 0.08 0.28 -0.51 4.01 4.02 2wnhA1 TYR 61 H 0.21 0.61 -0.14 -0.55 8.29 8.43 2wnhA1 TYR 61 HA 0.01 -0.01 0.42 -0.75 4.56 4.23 2wnhA1 TYR 61 HB2 0.02 0.03 0.04 -0.04 3.06 3.11 2wnhA1 TYR 61 HB3 0.01 0.12 0.14 -0.04 2.98 3.21 2wnhA1 TYR 61 HD2 -0.00 -0.00 -0.19 -0.04 7.15 6.91 2wnhA1 TYR 61 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2wnhA1 ALA 62 H 0.13 0.56 -0.12 -0.55 8.40 8.43 2wnhA1 ALA 62 HA 0.09 -0.01 0.33 -0.75 4.34 4.00 2wnhA1 ALA 62 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 2wnhA1 ALA 63 H -0.06 0.51 -0.20 -0.55 8.40 8.11 2wnhA1 ALA 63 HA -0.08 0.06 0.36 -0.75 4.34 3.94 2wnhA1 ALA 63 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 2wnhA1 VAL 64 H -0.05 0.48 -0.13 -0.55 8.24 7.99 2wnhA1 VAL 64 HA -0.05 0.06 0.55 -0.75 4.13 3.93 2wnhA1 VAL 64 HB -0.19 0.09 0.17 -0.04 2.12 2.14 2wnhA1 VAL 64 HG13 -0.12 0.00 -0.13 -0.04 0.97 0.68 2wnhA1 VAL 64 HG23 -0.04 0.01 0.04 -0.04 0.95 0.92 2wnhA1 VAL 65 H -0.12 0.64 -0.06 -0.55 8.24 8.15 2wnhA1 VAL 65 HA -0.08 0.14 0.45 -0.75 4.13 3.89 2wnhA1 VAL 65 HB 0.01 0.14 0.13 -0.04 2.12 2.36 2wnhA1 VAL 65 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.76 2wnhA1 VAL 65 HG23 -0.01 0.03 0.01 -0.04 0.95 0.95 2wnhA1 ASN 66 H -0.04 0.48 -0.28 -0.55 8.53 8.14 2wnhA1 ASN 66 HA -0.03 -0.02 0.35 -0.75 4.76 4.31 2wnhA1 ASN 66 HB2 -0.04 0.20 0.14 -0.04 2.88 3.13 2wnhA1 ASN 66 HB3 -0.04 -0.09 -0.01 -0.04 2.79 2.61 2wnhA1 ASN 66 HD21 -0.07 0.02 -0.10 -0.04 7.03 6.84 2wnhA1 ASN 66 HD22 -0.06 -0.00 -0.30 -0.04 7.74 7.33 2wnhA1 LYS 67 H -0.04 0.47 -0.10 -0.55 8.42 8.19 2wnhA1 LYS 67 HA -0.04 0.01 0.51 -0.75 4.32 4.04 2wnhA1 LYS 67 HB2 -0.03 0.01 0.12 -0.04 1.87 1.92 2wnhA1 LYS 67 HB3 -0.03 0.09 0.16 -0.04 1.79 1.98 2wnhA1 LYS 67 HG2 -0.04 -0.07 0.00 -0.04 1.46 1.31 2wnhA1 LYS 67 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.34 2wnhA1 LYS 67 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.61 2wnhA1 LYS 67 HD3 0.02 -0.03 -0.50 -0.04 1.68 1.14 2wnhA1 LYS 67 HE2 -0.01 -0.06 -0.13 -0.04 2.99 2.75 2wnhA1 LYS 67 HE3 -0.04 0.05 -0.11 -0.04 2.99 2.86 2wnhA1 GLY 68 H -0.02 0.71 -0.08 -0.55 8.43 8.49 2wnhA1 GLY 68 HA2 0.09 -0.04 0.35 -0.51 4.01 3.91 2wnhA1 GLY 68 HA3 0.02 0.14 0.39 -0.51 4.01 4.05 2wnhA1 ARG 69 H -0.02 0.61 -0.27 -0.55 8.46 8.23 2wnhA1 ARG 69 HA -0.03 0.26 0.02 -0.75 4.34 3.84 2wnhA1 ARG 69 HB2 -0.01 0.00 0.11 -0.04 1.90 1.95 2wnhA1 ARG 69 HB3 -0.02 0.00 0.12 -0.04 1.80 1.86 2wnhA1 ARG 69 HG2 -0.02 0.00 -0.09 -0.04 1.67 1.52 2wnhA1 ARG 69 HG3 -0.01 0.19 0.08 -0.04 1.67 1.90 2wnhA1 ARG 69 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2wnhA1 ARG 69 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 2wnhA1 GLU 70 H -0.04 0.51 -0.09 -0.55 8.60 8.44 2wnhA1 GLU 70 HA -0.04 -0.01 0.40 -0.75 4.29 3.89 2wnhA1 GLU 70 HB2 -0.07 0.10 0.08 -0.04 2.09 2.16 2wnhA1 GLU 70 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.88 2wnhA1 GLU 70 HG2 -0.03 0.21 0.06 -0.04 2.34 2.53 2wnhA1 GLU 70 HG3 -0.04 0.01 -0.22 -0.04 2.34 2.05 2wnhA1 GLU 71 H -0.06 0.53 -0.24 -0.55 8.60 8.28 2wnhA1 GLU 71 HA -0.24 -0.02 0.40 -0.75 4.29 3.68 2wnhA1 GLU 71 HB2 -0.05 0.10 0.05 -0.04 2.09 2.15 2wnhA1 GLU 71 HB3 0.05 0.10 0.10 -0.04 1.99 2.19 2wnhA1 GLU 71 HG2 -0.39 -0.02 -0.19 -0.04 2.34 1.70 2wnhA1 GLU 71 HG3 -0.34 -0.05 -0.03 -0.04 2.34 1.89 2wnhA1 GLY 72 H -0.04 0.70 -0.08 -0.55 8.43 8.46 2wnhA1 GLY 72 HA2 -0.06 -0.04 0.41 -0.51 4.01 3.82 2wnhA1 GLY 72 HA3 -0.15 0.24 0.40 -0.51 4.01 3.99 2wnhA1 GLN 73 H -0.05 0.48 -0.20 -0.55 8.47 8.16 2wnhA1 GLN 73 HA -0.01 0.02 0.42 -0.75 4.36 4.04 2wnhA1 GLN 73 HB2 -0.02 0.13 0.18 -0.04 2.15 2.39 2wnhA1 GLN 73 HB3 -0.00 -0.10 0.03 -0.04 2.02 1.91 2wnhA1 GLN 73 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.34 2wnhA1 GLN 73 HG3 -0.02 0.23 0.10 -0.04 2.39 2.66 2wnhA1 GLN 73 HE21 -0.00 -0.08 -0.03 -0.04 6.97 6.81 2wnhA1 GLN 73 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 2wnhA1 HIS 74 H -0.02 0.54 -0.19 -0.55 8.41 8.20 2wnhA1 HIS 74 HA -0.10 -0.04 0.38 -0.75 4.63 4.13 2wnhA1 HIS 74 HB2 -0.21 0.04 0.12 -0.04 3.26 3.17 2wnhA1 HIS 74 HB3 -0.45 0.18 0.21 -0.04 3.20 3.10 2wnhA1 HIS 74 HD2 -1.22 0.02 -0.10 -0.04 6.97 5.62 2wnhA1 HIS 74 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 2wnhA1 TYR 75 H -0.17 0.68 -0.06 -0.55 8.29 8.19 2wnhA1 TYR 75 HA -0.32 -0.00 0.50 -0.75 4.56 3.99 2wnhA1 TYR 75 HB2 -0.27 0.15 0.08 -0.04 3.06 2.97 2wnhA1 TYR 75 HB3 -0.22 -0.07 0.00 -0.04 2.98 2.65 2wnhA1 TYR 75 HD2 -0.72 -0.01 -0.09 -0.04 7.15 6.29 2wnhA1 TYR 75 HE2 -0.40 -0.03 -0.10 -0.04 6.85 6.28 2wnhA1 ARG 76 H 0.01 0.58 -0.22 -0.55 8.46 8.28 2wnhA1 ARG 76 HA 0.04 0.21 0.72 -0.75 4.34 4.56 2wnhA1 ARG 76 HB2 0.02 0.08 0.15 -0.04 1.90 2.12 2wnhA1 ARG 76 HB3 0.04 -0.12 -0.05 -0.04 1.80 1.63 2wnhA1 ARG 76 HG2 0.10 0.16 -0.30 -0.04 1.67 1.58 2wnhA1 ARG 76 HG3 0.09 0.04 -0.04 -0.04 1.67 1.72 2wnhA1 ARG 76 HD2 0.07 -0.20 -0.01 -0.04 3.22 3.03 2wnhA1 ARG 76 HD3 0.13 0.16 -0.00 -0.04 3.22 3.46 2wnhA1 GLN 77 H -0.03 0.59 -0.05 -0.55 8.47 8.44 2wnhA1 GLN 77 HA 0.01 -0.02 0.43 -0.75 4.36 4.02 2wnhA1 GLN 77 HB2 0.00 -0.03 0.14 -0.04 2.15 2.22 2wnhA1 GLN 77 HB3 -0.04 0.17 0.24 -0.04 2.02 2.35 2wnhA1 GLN 77 HG2 0.01 0.01 -0.18 -0.04 2.40 2.20 2wnhA1 GLN 77 HG3 0.02 -0.08 0.05 -0.04 2.39 2.34 2wnhA1 GLN 77 HE21 0.16 -0.07 -0.01 -0.04 6.97 7.02 2wnhA1 GLN 77 HE22 -0.03 0.18 0.02 -0.04 7.69 7.82 2wnhA1 LEU 78 H -0.09 0.39 -0.26 -0.55 8.37 7.86 2wnhA1 LEU 78 HA 0.02 0.07 0.56 -0.75 4.35 4.25 2wnhA1 LEU 78 HB2 -0.09 0.03 0.11 -0.04 1.64 1.65 2wnhA1 LEU 78 HB3 -0.04 -0.09 0.13 -0.04 1.64 1.60 2wnhA1 LEU 78 HG -0.39 0.18 0.02 -0.04 1.64 1.41 2wnhA1 LEU 78 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 2wnhA1 LEU 78 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 2wnhA1 GLY 79 H -0.00 0.44 -0.61 -0.55 8.43 7.71 2wnhA1 GLY 79 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 2wnhA1 GLY 79 HA3 0.00 -0.01 0.44 -0.51 4.01 3.94 2wnhA1 LEU 80 H -0.05 0.13 -0.28 -0.55 8.37 7.62 2wnhA1 LEU 80 HA -0.10 0.15 0.53 -0.75 4.35 4.18 2wnhA1 LEU 80 HB2 -0.25 -0.06 -0.01 -0.04 1.64 1.29 2wnhA1 LEU 80 HB3 -0.15 -0.01 0.07 -0.04 1.64 1.52 2wnhA1 LEU 80 HG -0.12 -0.02 -0.29 -0.04 1.64 1.17 2wnhA1 LEU 80 HD13 -0.23 0.02 -0.23 -0.04 0.93 0.46 2wnhA1 LEU 80 HD23 -0.67 -0.01 -0.15 -0.04 0.89 0.01 2wnhA1 LEU 81 H 0.03 0.38 -0.11 -0.55 8.37 8.12 2wnhA1 LEU 81 HA 0.10 0.08 0.78 -0.75 4.35 4.56 2wnhA1 LEU 81 HB2 0.14 -0.03 -0.20 -0.04 1.64 1.51 2wnhA1 LEU 81 HB3 0.27 0.11 -0.08 -0.04 1.64 1.90 2wnhA1 LEU 81 HG 0.10 -0.07 -0.25 -0.04 1.64 1.38 2wnhA1 LEU 81 HD13 0.35 0.00 -0.09 -0.04 0.93 1.15 2wnhA1 LEU 81 HD23 0.38 0.01 -0.11 -0.04 0.89 1.13 2wnhA1 GLN 82 H 0.08 0.04 0.06 -0.55 8.47 8.10 2wnhA1 GLN 82 HA 0.05 0.06 0.51 -0.75 4.36 4.22 2wnhA1 GLN 82 HB2 0.04 -0.05 0.09 -0.04 2.15 2.20 2wnhA1 GLN 82 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 2wnhA1 GLN 82 HG2 0.06 -0.14 -0.01 -0.04 2.40 2.27 2wnhA1 GLN 82 HG3 0.07 0.27 -0.40 -0.04 2.39 2.29 2wnhA1 GLN 82 HE21 0.01 -0.15 -0.04 -0.04 6.97 6.75 2wnhA1 GLN 82 HE22 0.03 0.45 -0.04 -0.04 7.69 8.08 2wnhA1 ALA 83 H 0.05 0.02 0.12 -0.55 8.40 8.04 2wnhA1 ALA 83 HA 0.07 0.09 0.53 -0.75 4.34 4.28 2wnhA1 ALA 83 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 2wnhA1 GLY 84 H 0.09 0.09 0.14 -0.55 8.43 8.20 2wnhA1 GLY 84 HA2 0.08 -0.02 0.28 -0.51 4.01 3.84 2wnhA1 GLY 84 HA3 0.06 0.01 0.33 -0.51 4.01 3.90 2wnhA1 CYS 85 H 0.05 0.02 0.14 -0.55 8.50 8.17 2wnhA1 CYS 85 HA 0.10 0.16 0.52 -0.75 4.58 4.61 2wnhA1 CYS 85 HB2 0.01 -0.08 0.10 -0.04 2.97 2.96 2wnhA1 CYS 85 HB3 -0.02 0.12 0.08 -0.04 2.97 3.12 2wnhA1 PRO 86 HA -0.06 0.13 0.51 -0.51 4.44 4.50 2wnhA1 PRO 86 HB2 -0.32 0.08 0.07 -0.04 2.28 2.07 2wnhA1 PRO 86 HB3 -0.54 0.05 0.06 -0.04 2.02 1.56 2wnhA1 PRO 86 HG2 -0.45 0.00 -0.01 -0.04 2.03 1.53 2wnhA1 PRO 86 HG3 -1.65 0.04 0.01 -0.04 2.03 0.39 2wnhA1 PRO 86 HD2 -0.19 0.07 0.16 -0.04 3.68 3.69 2wnhA1 PRO 86 HD3 -0.27 0.18 0.18 -0.04 3.65 3.70 2wnhA1 THR 87 H -0.05 0.07 0.21 -0.55 8.28 7.96 2wnhA1 THR 87 HA -0.04 0.28 0.91 -0.75 4.39 4.79 2wnhA1 THR 87 HB -0.01 -0.06 0.22 -0.04 4.32 4.43 2wnhA1 THR 87 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.20 2wnhA1 ALA 88 H -0.02 0.16 0.17 -0.55 8.40 8.17 2wnhA1 ALA 88 HA -0.00 0.17 0.49 -0.75 4.34 4.24 2wnhA1 ALA 88 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 2wnhA1 GLU 89 H -0.01 -0.04 -0.29 -0.55 8.60 7.72 2wnhA1 GLU 89 HA 0.00 0.39 0.77 -0.75 4.29 4.69 2wnhA1 GLU 89 HB2 -0.00 -0.07 0.03 -0.04 2.09 2.01 2wnhA1 GLU 89 HB3 0.00 0.07 0.10 -0.04 1.99 2.12 2wnhA1 GLU 89 HG2 -0.01 0.16 0.02 -0.04 2.34 2.47 2wnhA1 GLU 89 HG3 -0.01 -0.14 -0.00 -0.04 2.34 2.14 2wnhA1 SER 90 H -0.01 0.34 -0.26 -0.55 8.46 7.99 2wnhA1 SER 90 HA 0.07 0.13 0.60 -0.75 4.49 4.53 2wnhA1 SER 90 HB2 -0.09 0.15 0.20 -0.04 3.95 4.17 2wnhA1 SER 90 HB3 0.08 0.06 0.06 -0.04 3.93 4.09 2wnhA1 ILE 91 H -0.01 0.32 0.02 -0.55 8.25 8.03 2wnhA1 ILE 91 HA 0.08 0.31 0.92 -0.75 4.18 4.74 2wnhA1 ILE 91 HB 0.10 0.02 -0.30 -0.04 1.89 1.66 2wnhA1 ILE 91 HG12 -0.29 -0.08 -0.28 -0.04 1.49 0.80 2wnhA1 ILE 91 HG13 -0.42 0.18 -0.01 -0.04 1.21 0.91 2wnhA1 ILE 91 HG23 -0.24 -0.02 -0.11 -0.04 0.93 0.52 2wnhA1 ILE 91 HD13 -0.78 -0.02 -0.17 -0.04 0.88 -0.13 2wnhA1 TYR 92 H 0.03 0.60 0.32 -0.55 8.29 8.69 2wnhA1 TYR 92 HA -0.03 0.12 0.61 -0.75 4.56 4.51 2wnhA1 TYR 92 HB2 -0.06 0.07 -0.06 -0.04 3.06 2.97 2wnhA1 TYR 92 HB3 -0.04 -0.00 0.07 -0.04 2.98 2.97 2wnhA1 TYR 92 HD2 -0.10 0.02 -0.11 -0.04 7.15 6.92 2wnhA1 TYR 92 HE2 -0.44 0.06 -0.06 -0.04 6.85 6.36 2wnhA1 VAL 93 H -0.46 0.22 0.11 -0.55 8.24 7.56 2wnhA1 VAL 93 HA -0.19 0.33 1.03 -0.75 4.13 4.55 2wnhA1 VAL 93 HB -0.20 -0.04 0.18 -0.04 2.12 2.03 2wnhA1 VAL 93 HG13 -0.14 -0.01 -0.15 -0.04 0.97 0.64 2wnhA1 VAL 93 HG23 -0.27 0.01 -0.16 -0.04 0.95 0.49 2wnhA1 ARG 94 H -0.02 0.78 0.41 -0.55 8.46 9.07 2wnhA1 ARG 94 HA 0.04 0.26 1.05 -0.75 4.34 4.93 2wnhA1 ARG 94 HB2 0.24 0.06 -0.03 -0.04 1.90 2.14 2wnhA1 ARG 94 HB3 0.20 -0.02 0.16 -0.04 1.80 2.10 2wnhA1 ARG 94 HG2 0.37 -0.15 -0.22 -0.04 1.67 1.64 2wnhA1 ARG 94 HG3 0.23 0.05 -0.04 -0.04 1.67 1.87 2wnhA1 ARG 94 HD2 0.19 0.10 -0.01 -0.04 3.22 3.46 2wnhA1 ARG 94 HD3 0.14 0.05 -0.01 -0.04 3.22 3.36 2wnhA1 ALA 95 H 0.13 0.77 0.37 -0.55 8.40 9.13 2wnhA1 ALA 95 HA -0.06 0.12 1.14 -0.75 4.34 4.79 2wnhA1 ALA 95 HB3 -0.02 -0.02 -0.12 -0.04 1.41 1.21 2wnhA1 SER 96 H -0.38 0.65 0.35 -0.55 8.46 8.52 2wnhA1 SER 96 HA 0.30 0.01 0.59 -0.75 4.49 4.64 2wnhA1 SER 96 HB2 -0.40 -0.01 0.24 -0.04 3.95 3.75 2wnhA1 SER 96 HB3 -0.29 0.03 0.25 -0.04 3.93 3.88 2wnhA1 PRO 97 HA -0.02 0.19 0.33 -0.51 4.44 4.43 2wnhA1 PRO 97 HB2 0.08 0.07 0.03 -0.04 2.28 2.42 2wnhA1 PRO 97 HB3 0.19 0.19 0.05 -0.04 2.02 2.41 2wnhA1 PRO 97 HG2 0.12 0.07 -0.10 -0.04 2.03 2.08 2wnhA1 PRO 97 HG3 0.16 -0.05 -0.31 -0.04 2.03 1.79 2wnhA1 PRO 97 HD2 0.23 -0.01 0.21 -0.04 3.68 4.07 2wnhA1 PRO 97 HD3 0.27 0.09 0.21 -0.04 3.65 4.18 2wnhA1 LEU 98 H 0.06 -0.03 -0.39 -0.55 8.37 7.46 2wnhA1 LEU 98 HA -0.02 0.11 0.47 -0.75 4.35 4.16 2wnhA1 LEU 98 HB2 0.10 -0.03 0.05 -0.04 1.64 1.71 2wnhA1 LEU 98 HB3 -0.00 -0.09 0.08 -0.04 1.64 1.59 2wnhA1 LEU 98 HG 0.00 0.06 0.08 -0.04 1.64 1.74 2wnhA1 LEU 98 HD13 0.09 0.00 0.02 -0.04 0.93 0.99 2wnhA1 LEU 98 HD23 0.05 0.01 0.05 -0.04 0.89 0.95 2wnhA1 GLN 99 H -0.06 0.17 0.19 -0.55 8.47 8.23 2wnhA1 GLN 99 HA -0.10 0.16 0.47 -0.75 4.36 4.13 2wnhA1 GLN 99 HB2 -0.06 0.07 0.18 -0.04 2.15 2.30 2wnhA1 GLN 99 HB3 -0.05 -0.02 0.13 -0.04 2.02 2.04 2wnhA1 GLN 99 HG2 -0.05 0.05 0.08 -0.04 2.40 2.44 2wnhA1 GLN 99 HG3 -0.03 0.04 0.04 -0.04 2.39 2.40 2wnhA1 GLN 99 HE21 0.03 0.06 -0.01 -0.04 6.97 7.01 2wnhA1 GLN 99 HE22 0.00 0.06 0.00 -0.04 7.69 7.71 2wnhA1 ARG 100 H -0.08 0.13 -0.16 -0.55 8.46 7.79 2wnhA1 ARG 100 HA -0.06 -0.02 0.23 -0.75 4.34 3.74 2wnhA1 ARG 100 HB2 -0.25 0.06 -0.11 -0.04 1.90 1.56 2wnhA1 ARG 100 HB3 -0.16 0.12 0.03 -0.04 1.80 1.74 2wnhA1 ARG 100 HG2 -0.15 -0.10 0.06 -0.04 1.67 1.45 2wnhA1 ARG 100 HG3 -0.31 -0.02 -0.10 -0.04 1.67 1.20 2wnhA1 ARG 100 HD2 -1.38 0.02 -0.09 -0.04 3.22 1.73 2wnhA1 ARG 100 HD3 -0.34 0.28 -0.02 -0.04 3.22 3.10 2wnhA1 THR 101 H -0.09 0.09 -0.34 -0.55 8.28 7.39 2wnhA1 THR 101 HA -0.07 0.06 0.56 -0.75 4.39 4.18 2wnhA1 THR 101 HB -0.20 0.13 -0.02 -0.04 4.32 4.18 2wnhA1 THR 101 HG23 -0.41 -0.03 -0.07 -0.04 1.22 0.67 2wnhA1 ARG 102 H -0.11 0.56 -0.09 -0.55 8.46 8.27 2wnhA1 ARG 102 HA -0.08 0.05 0.42 -0.75 4.34 3.97 2wnhA1 ARG 102 HB2 -0.17 0.02 0.12 -0.04 1.90 1.82 2wnhA1 ARG 102 HB3 -0.18 -0.04 -0.07 -0.04 1.80 1.47 2wnhA1 ARG 102 HG2 -0.39 0.00 -0.10 -0.04 1.67 1.14 2wnhA1 ARG 102 HG3 -0.27 0.00 -0.09 -0.04 1.67 1.28 2wnhA1 ARG 102 HD2 -0.87 0.00 -0.07 -0.04 3.22 2.23 2wnhA1 ARG 102 HD3 -1.54 0.03 -0.07 -0.04 3.22 1.60 2wnhA1 ALA 103 H -0.04 0.67 -0.09 -0.55 8.40 8.39 2wnhA1 ALA 103 HA 0.07 0.04 0.37 -0.75 4.34 4.08 2wnhA1 ALA 103 HB3 0.09 -0.00 0.05 -0.04 1.41 1.51 2wnhA1 THR 104 H -0.03 0.36 -0.29 -0.55 8.28 7.78 2wnhA1 THR 104 HA -0.13 0.01 0.48 -0.75 4.39 4.00 2wnhA1 THR 104 HB -0.05 0.12 0.15 -0.04 4.32 4.51 2wnhA1 THR 104 HG23 -0.05 0.04 -0.04 -0.04 1.22 1.13 2wnhA1 ALA 105 H -0.07 0.57 -0.17 -0.55 8.40 8.18 2wnhA1 ALA 105 HA -0.09 0.03 0.38 -0.75 4.34 3.91 2wnhA1 ALA 105 HB3 -0.07 0.04 0.02 -0.04 1.41 1.36 2wnhA1 GLN 106 H -0.03 0.50 -0.19 -0.55 8.47 8.20 2wnhA1 GLN 106 HA -0.01 0.07 0.39 -0.75 4.36 4.06 2wnhA1 GLN 106 HB2 0.11 0.12 0.13 -0.04 2.15 2.47 2wnhA1 GLN 106 HB3 0.14 -0.05 -0.05 -0.04 2.02 2.02 2wnhA1 GLN 106 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 2wnhA1 GLN 106 HG3 0.01 0.13 0.00 -0.04 2.39 2.48 2wnhA1 GLN 106 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 2wnhA1 GLN 106 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 2wnhA1 ALA 107 H -0.27 0.47 -0.20 -0.55 8.40 7.86 2wnhA1 ALA 107 HA -0.53 -0.02 0.36 -0.75 4.34 3.41 2wnhA1 ALA 107 HB3 -0.98 0.03 0.10 -0.04 1.41 0.52 2wnhA1 LEU 108 H -0.14 0.47 -0.35 -0.55 8.37 7.81 2wnhA1 LEU 108 HA -0.05 0.04 0.29 -0.75 4.35 3.88 2wnhA1 LEU 108 HB2 -0.08 0.14 0.12 -0.04 1.64 1.78 2wnhA1 LEU 108 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 2wnhA1 LEU 108 HG -0.07 0.03 -0.02 -0.04 1.64 1.54 2wnhA1 LEU 108 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2wnhA1 LEU 108 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2wnhA1 VAL 109 H -0.05 0.44 -0.17 -0.55 8.24 7.91 2wnhA1 VAL 109 HA 0.10 0.06 0.43 -0.75 4.13 3.97 2wnhA1 VAL 109 HB 0.20 -0.04 -0.03 -0.04 2.12 2.21 2wnhA1 VAL 109 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 2wnhA1 VAL 109 HG23 -0.01 0.07 -0.10 -0.04 0.95 0.87 2wnhA1 ASP 110 H 0.02 0.54 -0.25 -0.55 8.40 8.16 2wnhA1 ASP 110 HA 0.09 -0.06 0.44 -0.75 4.63 4.35 2wnhA1 ASP 110 HB2 0.10 0.28 0.09 -0.04 2.71 3.14 2wnhA1 ASP 110 HB3 0.06 0.08 0.09 -0.04 2.70 2.89 2wnhA1 GLY 111 H -0.01 0.49 -0.24 -0.55 8.43 8.13 2wnhA1 GLY 111 HA2 0.01 -0.01 0.41 -0.51 4.01 3.91 2wnhA1 GLY 111 HA3 -0.01 0.12 0.28 -0.51 4.01 3.89 2wnhA1 ALA 112 H -0.03 0.47 -0.12 -0.55 8.40 8.17 2wnhA1 ALA 112 HA -0.15 0.07 0.34 -0.75 4.34 3.84 2wnhA1 ALA 112 HB3 -0.24 -0.03 0.04 -0.04 1.41 1.15 2wnhA1 PHE 113 H 0.06 0.42 -0.52 -0.55 8.34 7.74 2wnhA1 PHE 113 HA 0.07 0.22 0.80 -0.75 4.62 4.95 2wnhA1 PHE 113 HB2 0.03 -0.03 0.14 -0.04 3.15 3.24 2wnhA1 PHE 113 HB3 0.04 -0.03 0.06 -0.04 3.06 3.09 2wnhA1 PHE 113 HD2 0.04 0.08 -0.01 -0.04 7.28 7.35 2wnhA1 PHE 113 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 2wnhA1 PHE 113 HZ 0.37 -0.01 -0.14 -0.04 7.32 7.51 2wnhA1 PRO 114 HA 0.07 0.15 0.36 -0.51 4.44 4.51 2wnhA1 PRO 114 HB2 0.05 -0.05 0.09 -0.04 2.28 2.32 2wnhA1 PRO 114 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 2wnhA1 PRO 114 HG2 0.03 -0.05 0.04 -0.04 2.03 2.01 2wnhA1 PRO 114 HG3 0.02 0.20 0.05 -0.04 2.03 2.27 2wnhA1 PRO 114 HD2 0.07 0.03 0.05 -0.04 3.68 3.79 2wnhA1 PRO 114 HD3 0.01 0.31 -0.41 -0.04 3.65 3.52 2wnhA1 GLY 115 H 0.07 0.17 0.25 -0.55 8.43 8.36 2wnhA1 GLY 115 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 2wnhA1 GLY 115 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 2wnhA1 CYS 116 H 0.09 0.47 -0.20 -0.55 8.50 8.32 2wnhA1 CYS 116 HA 0.04 0.13 0.44 -0.75 4.58 4.43 2wnhA1 CYS 116 HB2 0.12 0.13 0.02 -0.04 2.97 3.20 2wnhA1 CYS 116 HB3 0.01 -0.04 0.09 -0.04 2.97 2.99 2wnhA1 GLY 117 H 0.04 0.03 -0.27 -0.55 8.43 7.68 2wnhA1 GLY 117 HA2 0.01 -0.03 0.21 -0.51 4.01 3.70 2wnhA1 GLY 117 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2wnhA1 VAL 118 H 0.02 0.04 -0.26 -0.55 8.24 7.48 2wnhA1 VAL 118 HA -0.07 0.09 0.42 -0.75 4.13 3.82 2wnhA1 VAL 118 HB 0.02 -0.06 -0.03 -0.04 2.12 2.00 2wnhA1 VAL 118 HG13 -0.14 0.03 -0.14 -0.04 0.97 0.68 2wnhA1 VAL 118 HG23 -0.15 -0.00 -0.09 -0.04 0.95 0.66 2wnhA1 ALA 119 H -0.08 0.12 0.18 -0.55 8.40 8.06 2wnhA1 ALA 119 HA -0.10 0.07 0.58 -0.75 4.34 4.13 2wnhA1 ALA 119 HB3 -0.15 0.02 0.09 -0.04 1.41 1.33 2wnhA1 ILE 120 H -0.19 0.11 0.16 -0.55 8.25 7.78 2wnhA1 ILE 120 HA -0.29 0.22 0.79 -0.75 4.18 4.16 2wnhA1 ILE 120 HB -0.08 -0.02 0.01 -0.04 1.89 1.76 2wnhA1 ILE 120 HG12 -0.02 -0.01 -0.06 -0.04 1.49 1.36 2wnhA1 ILE 120 HG13 0.00 -0.02 -0.14 -0.04 1.21 1.01 2wnhA1 ILE 120 HG23 -0.10 -0.01 -0.39 -0.04 0.93 0.40 2wnhA1 ILE 120 HD13 0.05 0.01 -0.09 -0.04 0.88 0.81 2wnhA1 HIS 121 H -0.09 0.42 0.27 -0.55 8.41 8.46 2wnhA1 HIS 121 HA -0.16 0.14 0.95 -0.75 4.63 4.81 2wnhA1 HIS 121 HB2 -0.24 0.07 0.16 -0.04 3.26 3.21 2wnhA1 HIS 121 HB3 -0.04 -0.01 0.06 -0.04 3.20 3.17 2wnhA1 HIS 121 HD2 -0.05 0.02 -0.02 -0.04 6.97 6.88 2wnhA1 HIS 121 HE1 -0.10 0.03 -0.09 -0.04 7.75 7.54 2wnhA1 TYR 122 H -0.38 0.32 0.20 -0.55 8.29 7.88 2wnhA1 TYR 122 HA 0.11 0.12 0.65 -0.75 4.56 4.69 2wnhA1 TYR 122 HB2 0.07 -0.04 0.01 -0.04 3.06 3.06 2wnhA1 TYR 122 HB3 0.04 0.07 -0.08 -0.04 2.98 2.96 2wnhA1 TYR 122 HD2 0.01 0.16 -0.30 -0.04 7.15 6.98 2wnhA1 TYR 122 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.73 2wnhA1 ALA 123 H 0.23 0.09 0.11 -0.55 8.40 8.28 2wnhA1 ALA 123 HA 0.07 0.06 0.55 -0.75 4.34 4.27 2wnhA1 ALA 123 HB3 0.14 -0.03 0.02 -0.04 1.41 1.51 2wnhA1 ASN 124 H 0.05 0.08 0.20 -0.55 8.53 8.32 2wnhA1 ASN 124 HA 0.09 0.14 0.51 -0.75 4.76 4.74 2wnhA1 ASN 124 HB2 0.04 -0.08 0.14 -0.04 2.88 2.94 2wnhA1 ASN 124 HB3 0.04 -0.01 0.05 -0.04 2.79 2.84 2wnhA1 ASN 124 HD21 -0.00 0.03 0.06 -0.04 7.03 7.08 2wnhA1 ASN 124 HD22 0.02 -0.04 0.07 -0.04 7.74 7.75 2wnhA1 GLY 125 H 0.09 -0.03 -0.09 -0.55 8.43 7.85 2wnhA1 GLY 125 HA2 0.05 0.17 0.55 -0.51 4.01 4.27 2wnhA1 GLY 125 HA3 0.06 -0.04 0.36 -0.51 4.01 3.88 2wnhA1 ASP 126 H 0.04 0.13 0.13 -0.55 8.40 8.15 2wnhA1 ASP 126 HA 0.05 0.21 0.64 -0.75 4.63 4.79 2wnhA1 ASP 126 HB2 0.01 0.00 0.08 -0.04 2.71 2.75 2wnhA1 ASP 126 HB3 0.01 -0.03 0.13 -0.04 2.70 2.78 2wnhA1 ALA 127 H 0.10 0.10 -0.27 -0.55 8.40 7.79 2wnhA1 ALA 127 HA 0.16 0.08 0.94 -0.75 4.34 4.77 2wnhA1 ALA 127 HB3 0.06 0.04 -0.07 -0.04 1.41 1.40 2wnhA1 ASP 128 H 0.24 0.10 0.18 -0.55 8.40 8.38 2wnhA1 ASP 128 HA 0.11 0.26 0.81 -0.75 4.63 5.06 2wnhA1 ASP 128 HB2 0.25 0.07 0.10 -0.04 2.71 3.09 2wnhA1 ASP 128 HB3 0.34 -0.15 0.22 -0.04 2.70 3.07 2wnhA1 PRO 129 HA -0.92 0.11 0.18 -0.51 4.44 3.30 2wnhA1 PRO 129 HB2 -0.56 0.13 -0.11 -0.04 2.28 1.70 2wnhA1 PRO 129 HB3 -1.42 0.02 0.00 -0.04 2.02 0.59 2wnhA1 PRO 129 HG2 -0.28 0.07 -0.05 -0.04 2.03 1.73 2wnhA1 PRO 129 HG3 -0.28 0.07 0.01 -0.04 2.03 1.79 2wnhA1 PRO 129 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 2wnhA1 PRO 129 HD3 -0.08 0.20 0.13 -0.04 3.65 3.87 2wnhA1 LEU 130 H -0.40 0.02 -0.43 -0.55 8.37 7.01 2wnhA1 LEU 130 HA -0.30 0.21 0.58 -0.75 4.35 4.09 2wnhA1 LEU 130 HB2 -1.36 -0.10 -0.07 -0.04 1.64 0.08 2wnhA1 LEU 130 HB3 -0.85 0.02 -0.09 -0.04 1.64 0.68 2wnhA1 LEU 130 HG -0.32 -0.05 -0.12 -0.04 1.64 1.11 2wnhA1 LEU 130 HD13 -0.26 0.01 -0.09 -0.04 0.93 0.55 2wnhA1 LEU 130 HD23 -0.18 0.02 -0.11 -0.04 0.89 0.58 2wnhA1 PHE 131 H -0.15 0.25 -0.19 -0.55 8.34 7.71 2wnhA1 PHE 131 HA 0.08 0.24 0.83 -0.75 4.62 5.01 2wnhA1 PHE 131 HB2 0.13 -0.08 0.16 -0.04 3.15 3.32 2wnhA1 PHE 131 HB3 0.20 -0.08 0.06 -0.04 3.06 3.20 2wnhA1 PHE 131 HD2 0.09 0.01 -0.07 -0.04 7.28 7.26 2wnhA1 PHE 131 HE2 0.05 0.08 -0.25 -0.04 7.38 7.22 2wnhA1 PHE 131 HZ 0.04 0.12 -0.11 -0.04 7.32 7.33 2wnhA1 GLN 132 H 0.24 0.38 0.21 -0.55 8.47 8.76 2wnhA1 GLN 132 HA 0.12 0.11 0.80 -0.75 4.36 4.63 2wnhA1 GLN 132 HB2 0.24 -0.07 0.24 -0.04 2.15 2.53 2wnhA1 GLN 132 HB3 0.11 0.00 0.19 -0.04 2.02 2.28 2wnhA1 GLN 132 HG2 0.08 0.19 0.19 -0.04 2.40 2.82 2wnhA1 GLN 132 HG3 0.05 0.01 0.08 -0.04 2.39 2.49 2wnhA1 GLN 132 HE21 0.32 -0.05 0.06 -0.04 6.97 7.25 2wnhA1 GLN 132 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 2wnhA1 THR 133 H 0.11 0.45 -0.36 -0.55 8.28 7.93 2wnhA1 THR 133 HA 0.19 0.06 0.10 -0.75 4.39 4.00 2wnhA1 THR 133 HB 0.03 0.15 0.12 -0.04 4.32 4.59 2wnhA1 THR 133 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.03 2wnhA1 ASP 134 H 0.07 0.01 -0.27 -0.55 8.40 7.66 2wnhA1 ASP 134 HA 0.04 0.22 0.50 -0.75 4.63 4.63 2wnhA1 ASP 134 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 2wnhA1 ASP 134 HB3 0.00 0.02 0.08 -0.04 2.70 2.77 2wnhA1 LYS 135 H 0.10 0.45 -0.51 -0.55 8.42 7.90 2wnhA1 LYS 135 HA -0.13 0.13 0.66 -0.75 4.32 4.23 2wnhA1 LYS 135 HB2 -0.30 0.13 0.00 -0.04 1.87 1.66 2wnhA1 LYS 135 HB3 -0.37 -0.06 0.12 -0.04 1.79 1.44 2wnhA1 LYS 135 HG2 -0.02 -0.07 -0.11 -0.04 1.46 1.22 2wnhA1 LYS 135 HG3 -0.06 -0.05 -0.02 -0.04 1.46 1.30 2wnhA1 LYS 135 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 2wnhA1 LYS 135 HD3 -0.08 0.11 -0.14 -0.04 1.68 1.53 2wnhA1 LYS 135 HE2 -0.03 -0.04 -0.11 -0.04 2.99 2.77 2wnhA1 LYS 135 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2wnhA1 PHE 136 H 0.14 0.47 -0.44 -0.55 8.34 7.95 2wnhA1 PHE 136 HA -0.01 0.08 0.79 -0.75 4.62 4.73 2wnhA1 PHE 136 HB2 -0.02 0.14 0.04 -0.04 3.15 3.28 2wnhA1 PHE 136 HB3 -0.01 -0.06 -0.00 -0.04 3.06 2.94 2wnhA1 PHE 136 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 2wnhA1 PHE 136 HE2 0.00 -0.04 -0.28 -0.04 7.38 7.02 2wnhA1 PHE 136 HZ 0.01 0.09 -0.30 -0.04 7.32 7.08 2wnhA1 ALA 137 H 0.08 0.15 0.10 -0.55 8.40 8.18 2wnhA1 ALA 137 HA 0.03 0.09 0.20 -0.75 4.34 3.91 2wnhA1 ALA 137 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 2wnhA1 ALA 138 H 0.07 0.03 -0.14 -0.55 8.40 7.82 2wnhA1 ALA 138 HA 0.02 0.05 0.40 -0.75 4.34 4.06 2wnhA1 ALA 138 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2wnhA1 THR 139 H 0.07 0.32 -0.38 -0.55 8.28 7.74 2wnhA1 THR 139 HA -0.01 0.30 0.87 -0.75 4.39 4.79 2wnhA1 THR 139 HB -0.01 -0.00 0.25 -0.04 4.32 4.52 2wnhA1 THR 139 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.05 2wnhA1 GLN 140 H 0.03 0.28 -0.19 -0.55 8.47 8.04 2wnhA1 GLN 140 HA 0.01 0.02 0.78 -0.75 4.36 4.42 2wnhA1 GLN 140 HB2 0.02 0.05 0.03 -0.04 2.15 2.20 2wnhA1 GLN 140 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2wnhA1 GLN 140 HG2 0.01 0.07 0.01 -0.04 2.40 2.45 2wnhA1 GLN 140 HG3 0.05 0.27 -0.28 -0.04 2.39 2.39 2wnhA1 GLN 140 HE21 -0.03 -0.11 -0.16 -0.04 6.97 6.63 2wnhA1 GLN 140 HE22 -0.03 0.36 -0.17 -0.04 7.69 7.81 2wnhA1 THR 141 H -0.00 0.06 0.09 -0.55 8.28 7.87 2wnhA1 THR 141 HA -0.00 0.12 0.58 -0.75 4.39 4.33 2wnhA1 THR 141 HB 0.24 -0.02 -0.02 -0.04 4.32 4.47 2wnhA1 THR 141 HG23 -0.14 0.01 0.00 -0.04 1.22 1.06 2wnhA1 ASP 142 H 0.30 0.11 0.14 -0.55 8.40 8.41 2wnhA1 ASP 142 HA 0.06 0.27 0.82 -0.75 4.63 5.03 2wnhA1 ASP 142 HB2 0.08 0.16 0.12 -0.04 2.71 3.03 2wnhA1 ASP 142 HB3 0.11 -0.08 0.19 -0.04 2.70 2.87 2wnhA1 PRO 143 HA 0.03 0.14 0.38 -0.51 4.44 4.47 2wnhA1 PRO 143 HB2 0.00 -0.01 0.04 -0.04 2.28 2.28 2wnhA1 PRO 143 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2wnhA1 PRO 143 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 2wnhA1 PRO 143 HG3 0.01 0.14 0.03 -0.04 2.03 2.17 2wnhA1 PRO 143 HD2 0.02 0.05 0.21 -0.04 3.68 3.91 2wnhA1 PRO 143 HD3 0.03 0.34 0.26 -0.04 3.65 4.24 2wnhA1 ALA 144 H -0.01 0.16 -0.11 -0.55 8.40 7.89 2wnhA1 ALA 144 HA -0.02 0.11 0.46 -0.75 4.34 4.13 2wnhA1 ALA 144 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2wnhA1 ARG 145 H -0.07 0.09 -0.19 -0.55 8.46 7.74 2wnhA1 ARG 145 HA -0.22 0.08 0.48 -0.75 4.34 3.92 2wnhA1 ARG 145 HB2 -0.21 0.02 0.13 -0.04 1.90 1.80 2wnhA1 ARG 145 HB3 -0.98 0.03 0.01 -0.04 1.80 0.83 2wnhA1 ARG 145 HG2 -0.18 0.02 0.03 -0.04 1.67 1.49 2wnhA1 ARG 145 HG3 -0.10 -0.05 0.03 -0.04 1.67 1.52 2wnhA1 ARG 145 HD2 -0.05 0.02 0.02 -0.04 3.22 3.16 2wnhA1 ARG 145 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 2wnhA1 GLN 146 H -0.00 0.62 -0.14 -0.55 8.47 8.39 2wnhA1 GLN 146 HA 0.11 0.01 0.42 -0.75 4.36 4.15 2wnhA1 GLN 146 HB2 0.23 0.00 0.02 -0.04 2.15 2.36 2wnhA1 GLN 146 HB3 0.07 0.10 0.07 -0.04 2.02 2.22 2wnhA1 GLN 146 HG2 0.05 -0.02 -0.17 -0.04 2.40 2.23 2wnhA1 GLN 146 HG3 0.15 -0.06 0.07 -0.04 2.39 2.50 2wnhA1 GLN 146 HE21 0.01 -0.08 0.10 -0.04 6.97 6.96 2wnhA1 GLN 146 HE22 0.03 0.16 0.08 -0.04 7.69 7.92 2wnhA1 LEU 147 H -0.01 0.59 -0.09 -0.55 8.37 8.32 2wnhA1 LEU 147 HA -0.01 0.00 0.43 -0.75 4.35 4.02 2wnhA1 LEU 147 HB2 -0.01 0.06 0.12 -0.04 1.64 1.76 2wnhA1 LEU 147 HB3 -0.02 0.08 0.17 -0.04 1.64 1.82 2wnhA1 LEU 147 HG -0.01 -0.00 -0.19 -0.04 1.64 1.39 2wnhA1 LEU 147 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2wnhA1 LEU 147 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2wnhA1 ALA 148 H -0.06 0.54 -0.17 -0.55 8.40 8.17 2wnhA1 ALA 148 HA -0.03 0.01 0.43 -0.75 4.34 3.99 2wnhA1 ALA 148 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 2wnhA1 ALA 149 H -0.09 0.52 -0.15 -0.55 8.40 8.14 2wnhA1 ALA 149 HA -0.02 0.01 0.41 -0.75 4.34 3.98 2wnhA1 ALA 149 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2wnhA1 VAL 150 H 0.00 0.61 -0.07 -0.55 8.24 8.23 2wnhA1 VAL 150 HA 0.01 0.05 0.48 -0.75 4.13 3.92 2wnhA1 VAL 150 HB -0.00 0.05 0.18 -0.04 2.12 2.30 2wnhA1 VAL 150 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 2wnhA1 VAL 150 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 2wnhA1 LYS 151 H -0.01 0.61 0.01 -0.55 8.42 8.48 2wnhA1 LYS 151 HA 0.01 -0.03 0.50 -0.75 4.32 4.04 2wnhA1 LYS 151 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 2wnhA1 LYS 151 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 2wnhA1 LYS 151 HG2 0.00 -0.08 0.08 -0.04 1.46 1.42 2wnhA1 LYS 151 HG3 -0.00 0.02 0.10 -0.04 1.46 1.54 2wnhA1 LYS 151 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 2wnhA1 LYS 151 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 2wnhA1 LYS 151 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2wnhA1 LYS 151 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2wnhA1 GLU 152 H -0.01 0.60 -0.19 -0.55 8.60 8.46 2wnhA1 GLU 152 HA 0.00 -0.03 0.40 -0.75 4.29 3.91 2wnhA1 GLU 152 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 2wnhA1 GLU 152 HB3 -0.01 0.11 0.20 -0.04 1.99 2.26 2wnhA1 GLU 152 HG2 0.00 0.04 -0.19 -0.04 2.34 2.15 2wnhA1 GLU 152 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.27 2wnhA1 LYS 153 H 0.01 0.45 -0.11 -0.55 8.42 8.21 2wnhA1 LYS 153 HA 0.01 0.05 0.50 -0.75 4.32 4.13 2wnhA1 LYS 153 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 2wnhA1 LYS 153 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 2wnhA1 LYS 153 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.34 2wnhA1 LYS 153 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 2wnhA1 LYS 153 HD2 0.01 -0.16 0.06 -0.04 1.69 1.57 2wnhA1 LYS 153 HD3 0.01 0.16 0.02 -0.04 1.68 1.82 2wnhA1 LYS 153 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 2wnhA1 LYS 153 HE3 0.01 -0.07 0.02 -0.04 2.99 2.90 2wnhA1 ALA 154 H 0.02 0.64 -0.03 -0.55 8.40 8.48 2wnhA1 ALA 154 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 2wnhA1 ALA 154 HB3 0.03 -0.03 0.06 -0.04 1.41 1.43 2wnhA1 GLY 155 H 0.02 0.45 -0.24 -0.55 8.43 8.11 2wnhA1 GLY 155 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 2wnhA1 GLY 155 HA3 0.03 0.01 0.40 -0.51 4.01 3.94 2wnhA1 ASP 156 H 0.03 0.17 0.18 -0.55 8.40 8.23 2wnhA1 ASP 156 HA 0.03 0.05 0.61 -0.75 4.63 4.56 2wnhA1 ASP 156 HB2 0.01 0.07 0.16 -0.04 2.71 2.92 2wnhA1 ASP 156 HB3 0.02 0.04 0.28 -0.04 2.70 3.00 2wnhA1 LEU 157 H 0.06 0.30 0.25 -0.55 8.37 8.43 2wnhA1 LEU 157 HA 0.15 0.14 0.40 -0.75 4.35 4.28 2wnhA1 LEU 157 HB2 0.12 0.05 0.17 -0.04 1.64 1.94 2wnhA1 LEU 157 HB3 0.28 -0.03 0.03 -0.04 1.64 1.88 2wnhA1 LEU 157 HG 0.10 0.16 -0.15 -0.04 1.64 1.71 2wnhA1 LEU 157 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.83 2wnhA1 LEU 157 HD23 0.22 -0.01 -0.06 -0.04 0.89 0.99 2wnhA1 ALA 158 H 0.02 0.10 -0.07 -0.55 8.40 7.91 2wnhA1 ALA 158 HA -0.11 0.09 0.58 -0.75 4.34 4.15 2wnhA1 ALA 158 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2wnhA1 GLN 159 H -0.01 0.14 -0.24 -0.55 8.47 7.81 2wnhA1 GLN 159 HA -0.04 0.06 0.50 -0.75 4.36 4.13 2wnhA1 GLN 159 HB2 -0.01 -0.07 0.13 -0.04 2.15 2.17 2wnhA1 GLN 159 HB3 0.01 0.17 0.08 -0.04 2.02 2.23 2wnhA1 GLN 159 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.36 2wnhA1 GLN 159 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.37 2wnhA1 GLN 159 HE21 0.00 0.02 0.01 -0.04 6.97 6.95 2wnhA1 GLN 159 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2wnhA1 ARG 160 H 0.03 0.36 -0.08 -0.55 8.46 8.22 2wnhA1 ARG 160 HA 0.05 0.06 0.49 -0.75 4.34 4.18 2wnhA1 ARG 160 HB2 0.21 0.04 0.17 -0.04 1.90 2.29 2wnhA1 ARG 160 HB3 0.33 -0.04 -0.03 -0.04 1.80 2.02 2wnhA1 ARG 160 HG2 0.10 -0.04 0.04 -0.04 1.67 1.73 2wnhA1 ARG 160 HG3 0.08 0.08 0.05 -0.04 1.67 1.84 2wnhA1 ARG 160 HD2 0.15 -0.04 -0.03 -0.04 3.22 3.26 2wnhA1 ARG 160 HD3 0.17 -0.09 -0.02 -0.04 3.22 3.24 2wnhA1 ARG 161 H -0.25 0.49 -0.22 -0.55 8.46 7.93 2wnhA1 ARG 161 HA -1.32 0.02 0.41 -0.75 4.34 2.69 2wnhA1 ARG 161 HB2 -1.45 0.00 0.16 -0.04 1.90 0.57 2wnhA1 ARG 161 HB3 -0.57 0.09 0.20 -0.04 1.80 1.47 2wnhA1 ARG 161 HG2 -0.59 0.01 -0.16 -0.04 1.67 0.89 2wnhA1 ARG 161 HG3 -1.51 -0.03 0.03 -0.04 1.67 0.11 2wnhA1 ARG 161 HD2 -1.56 -0.06 0.06 -0.04 3.22 1.62 2wnhA1 ARG 161 HD3 -0.52 -0.07 0.04 -0.04 3.22 2.63 2wnhA1 GLN 162 H -0.21 0.46 -0.13 -0.55 8.47 8.05 2wnhA1 GLN 162 HA -0.14 0.03 0.48 -0.75 4.36 3.98 2wnhA1 GLN 162 HB2 -0.11 0.05 0.16 -0.04 2.15 2.21 2wnhA1 GLN 162 HB3 -0.07 0.06 0.18 -0.04 2.02 2.14 2wnhA1 GLN 162 HG2 -0.05 -0.03 0.02 -0.04 2.40 2.30 2wnhA1 GLN 162 HG3 -0.05 0.01 -0.08 -0.04 2.39 2.23 2wnhA1 GLN 162 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.93 2wnhA1 GLN 162 HE22 -0.03 0.00 0.03 -0.04 7.69 7.64 2wnhA1 ALA 163 H -0.07 0.54 -0.21 -0.55 8.40 8.12 2wnhA1 ALA 163 HA -0.02 0.02 0.47 -0.75 4.34 4.06 2wnhA1 ALA 163 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2wnhA1 LEU 164 H -0.06 0.36 -0.45 -0.55 8.37 7.67 2wnhA1 LEU 164 HA 0.05 0.11 0.76 -0.75 4.35 4.52 2wnhA1 LEU 164 HB2 0.11 0.15 0.11 -0.04 1.64 1.96 2wnhA1 LEU 164 HB3 0.18 -0.15 0.14 -0.04 1.64 1.77 2wnhA1 LEU 164 HG 0.11 0.03 -0.15 -0.04 1.64 1.59 2wnhA1 LEU 164 HD13 0.35 0.01 -0.04 -0.04 0.93 1.21 2wnhA1 LEU 164 HD23 0.12 -0.02 -0.08 -0.04 0.89 0.87 2wnhA1 ALA 165 H -0.03 0.41 -0.40 -0.55 8.40 7.83 2wnhA1 ALA 165 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2wnhA1 ALA 165 HB3 -0.04 0.01 0.14 -0.04 1.41 1.49 2wnhA1 PRO 166 HA 0.02 0.06 0.48 -0.51 4.44 4.48 2wnhA1 PRO 166 HB2 0.02 0.04 0.01 -0.04 2.28 2.32 2wnhA1 PRO 166 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2wnhA1 PRO 166 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 2wnhA1 PRO 166 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2wnhA1 PRO 166 HD2 0.02 0.14 -0.14 -0.04 3.68 3.66 2wnhA1 PRO 166 HD3 -0.00 0.16 0.05 -0.04 3.65 3.82 2wnhA1 THR 167 H 0.05 0.22 -0.25 -0.55 8.28 7.76 2wnhA1 THR 167 HA 0.06 0.09 0.49 -0.75 4.39 4.29 2wnhA1 THR 167 HB 0.11 0.10 0.14 -0.04 4.32 4.63 2wnhA1 THR 167 HG23 0.10 0.01 0.04 -0.04 1.22 1.33 2wnhA1 ILE 168 H 0.12 0.69 0.03 -0.55 8.25 8.54 2wnhA1 ILE 168 HA 0.27 -0.03 0.48 -0.75 4.18 4.14 2wnhA1 ILE 168 HB 0.12 0.11 0.14 -0.04 1.89 2.22 2wnhA1 ILE 168 HG12 0.36 -0.08 0.02 -0.04 1.49 1.74 2wnhA1 ILE 168 HG13 0.22 0.07 0.04 -0.04 1.21 1.50 2wnhA1 ILE 168 HG23 0.37 -0.01 -0.05 -0.04 0.93 1.20 2wnhA1 ILE 168 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2wnhA1 GLN 169 H 0.06 0.54 -0.23 -0.55 8.47 8.30 2wnhA1 GLN 169 HA -0.03 0.01 0.41 -0.75 4.36 3.99 2wnhA1 GLN 169 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 2wnhA1 GLN 169 HB3 0.01 0.13 0.17 -0.04 2.02 2.29 2wnhA1 GLN 169 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 2wnhA1 GLN 169 HG3 -0.02 -0.00 -0.17 -0.04 2.39 2.16 2wnhA1 GLN 169 HE21 -0.07 -0.00 0.00 -0.04 6.97 6.86 2wnhA1 GLN 169 HE22 -0.03 0.03 0.02 -0.04 7.69 7.66 2wnhA1 LEU 170 H 0.04 0.47 -0.09 -0.55 8.37 8.24 2wnhA1 LEU 170 HA 0.01 0.00 0.50 -0.75 4.35 4.11 2wnhA1 LEU 170 HB2 0.05 0.15 0.15 -0.04 1.64 1.95 2wnhA1 LEU 170 HB3 0.03 -0.05 0.00 -0.04 1.64 1.59 2wnhA1 LEU 170 HG 0.02 0.21 0.12 -0.04 1.64 1.95 2wnhA1 LEU 170 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2wnhA1 LEU 170 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 2wnhA1 LEU 171 H 0.12 0.50 -0.18 -0.55 8.37 8.27 2wnhA1 LEU 171 HA 0.16 0.02 0.51 -0.75 4.35 4.28 2wnhA1 LEU 171 HB2 0.22 -0.01 0.12 -0.04 1.64 1.92 2wnhA1 LEU 171 HB3 0.36 0.13 0.19 -0.04 1.64 2.27 2wnhA1 LEU 171 HG 0.54 0.02 -0.20 -0.04 1.64 1.96 2wnhA1 LEU 171 HD13 0.30 -0.02 -0.02 -0.04 0.93 1.15 2wnhA1 LEU 171 HD23 0.27 -0.02 0.00 -0.04 0.89 1.10 2wnhA1 LYS 172 H -0.05 0.63 -0.03 -0.55 8.42 8.42 2wnhA1 LYS 172 HA -0.68 -0.04 0.38 -0.75 4.32 3.24 2wnhA1 LYS 172 HB2 -0.92 0.03 0.13 -0.04 1.87 1.06 2wnhA1 LYS 172 HB3 -0.30 0.10 0.17 -0.04 1.79 1.72 2wnhA1 LYS 172 HG2 -0.36 0.03 -0.16 -0.04 1.46 0.93 2wnhA1 LYS 172 HG3 -0.99 -0.04 0.04 -0.04 1.46 0.43 2wnhA1 LYS 172 HD2 -0.39 -0.01 -0.01 -0.04 1.69 1.24 2wnhA1 LYS 172 HD3 -0.22 -0.01 -0.02 -0.04 1.68 1.40 2wnhA1 LYS 172 HE2 -0.16 0.02 -0.05 -0.04 2.99 2.76 2wnhA1 LYS 172 HE3 -0.15 -0.00 -0.01 -0.04 2.99 2.79 2wnhA1 GLN 173 H -0.08 0.56 -0.14 -0.55 8.47 8.27 2wnhA1 GLN 173 HA -0.07 0.01 0.42 -0.75 4.36 3.97 2wnhA1 GLN 173 HB2 -0.01 0.13 0.13 -0.04 2.15 2.36 2wnhA1 GLN 173 HB3 -0.01 -0.05 -0.00 -0.04 2.02 1.92 2wnhA1 GLN 173 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.30 2wnhA1 GLN 173 HG3 -0.05 0.10 0.07 -0.04 2.39 2.46 2wnhA1 GLN 173 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 2wnhA1 GLN 173 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 2wnhA1 ALA 174 H 0.04 0.34 -0.31 -0.55 8.40 7.92 2wnhA1 ALA 174 HA 0.08 0.05 0.57 -0.75 4.34 4.28 2wnhA1 ALA 174 HB3 0.11 -0.02 0.07 -0.04 1.41 1.53 2wnhA1 VAL 175 H 0.08 0.33 -0.08 -0.55 8.24 8.02 2wnhA1 VAL 175 HA 0.18 0.20 0.69 -0.75 4.13 4.44 2wnhA1 VAL 175 HB 0.40 -0.04 0.02 -0.04 2.12 2.46 2wnhA1 VAL 175 HG13 0.38 -0.02 -0.11 -0.04 0.97 1.18 2wnhA1 VAL 175 HG23 0.43 0.06 -0.13 -0.04 0.95 1.28 2wnhA1 CYS 176 H -0.07 0.50 0.06 -0.55 8.50 8.44 2wnhA1 CYS 176 HA -0.08 0.14 0.84 -0.75 4.58 4.73 2wnhA1 CYS 176 HB2 -0.15 0.07 0.06 -0.04 2.97 2.91 2wnhA1 CYS 176 HB3 -0.08 0.07 -0.03 -0.04 2.97 2.89 2wnhA1 GLN 177 H -0.17 0.21 0.12 -0.55 8.47 8.08 2wnhA1 GLN 177 HA -0.21 0.04 0.58 -0.75 4.36 4.02 2wnhA1 GLN 177 HB2 -0.12 0.01 0.06 -0.04 2.15 2.06 2wnhA1 GLN 177 HB3 -0.13 0.04 -0.02 -0.04 2.02 1.87 2wnhA1 GLN 177 HG2 -0.33 -0.04 0.01 -0.04 2.40 2.00 2wnhA1 GLN 177 HG3 -0.36 0.06 0.03 -0.04 2.39 2.08 2wnhA1 GLN 177 HE21 -0.07 0.01 0.06 -0.04 6.97 6.93 2wnhA1 GLN 177 HE22 -0.11 0.12 0.03 -0.04 7.69 7.69 2wnhA1 ALA 178 H -0.10 0.11 0.14 -0.55 8.40 8.00 2wnhA1 ALA 178 HA -0.06 0.02 0.45 -0.75 4.34 3.99 2wnhA1 ALA 178 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 2wnhA1 ASP 179 H -0.04 0.10 0.17 -0.55 8.40 8.08 2wnhA1 ASP 179 HA -0.02 -0.03 0.31 -0.75 4.63 4.14 2wnhA1 ASP 179 HB2 -0.03 0.16 -0.19 -0.04 2.71 2.61 2wnhA1 ASP 179 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.76 2wnhA1 LYS 180 H -0.03 0.33 -0.23 -0.55 8.42 7.92 2wnhA1 LYS 180 HA -0.01 0.10 0.77 -0.75 4.32 4.42 2wnhA1 LYS 180 HB2 -0.05 0.05 -0.16 -0.04 1.87 1.67 2wnhA1 LYS 180 HB3 -0.03 0.15 0.00 -0.04 1.79 1.88 2wnhA1 LYS 180 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.39 2wnhA1 LYS 180 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.47 2wnhA1 LYS 180 HD2 -0.04 0.08 -0.49 -0.04 1.69 1.20 2wnhA1 LYS 180 HD3 -0.06 -0.02 -0.16 -0.04 1.68 1.40 2wnhA1 LYS 180 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 2wnhA1 LYS 180 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.83 2wnhA1 PRO 181 HA 0.03 0.01 0.51 -0.51 4.44 4.47 2wnhA1 PRO 181 HB2 0.04 0.04 -0.02 -0.04 2.28 2.30 2wnhA1 PRO 181 HB3 0.03 -0.03 0.06 -0.04 2.02 2.05 2wnhA1 PRO 181 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2wnhA1 PRO 181 HG3 0.01 0.00 0.05 -0.04 2.03 2.06 2wnhA1 PRO 181 HD2 0.01 0.15 0.22 -0.04 3.68 4.01 2wnhA1 PRO 181 HD3 0.00 0.12 0.22 -0.04 3.65 3.95 2wnhA1 CYS 182 H 0.08 0.10 -0.02 -0.55 8.50 8.11 2wnhA1 CYS 182 HA 0.14 0.28 0.64 -0.75 4.58 4.88 2wnhA1 CYS 182 HB2 0.07 0.10 -0.08 -0.04 2.97 3.02 2wnhA1 CYS 182 HB3 0.27 -0.14 0.22 -0.04 2.97 3.28 2wnhA1 PRO 183 HA 0.07 -0.01 0.27 -0.51 4.44 4.27 2wnhA1 PRO 183 HB2 0.04 0.01 0.11 -0.04 2.28 2.40 2wnhA1 PRO 183 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 2wnhA1 PRO 183 HG2 0.05 0.25 0.03 -0.04 2.03 2.32 2wnhA1 PRO 183 HG3 0.05 -0.04 0.00 -0.04 2.03 2.01 2wnhA1 PRO 183 HD2 0.10 0.25 -0.19 -0.04 3.68 3.80 2wnhA1 PRO 183 HD3 0.07 0.12 -0.43 -0.04 3.65 3.38 2wnhA1 ILE 184 H 0.03 0.56 -0.01 -0.55 8.25 8.28 2wnhA1 ILE 184 HA -0.04 -0.02 0.22 -0.75 4.18 3.58 2wnhA1 ILE 184 HB -0.10 -0.02 0.14 -0.04 1.89 1.88 2wnhA1 ILE 184 HG12 -0.19 -0.03 -0.01 -0.04 1.49 1.22 2wnhA1 ILE 184 HG13 -0.16 0.01 0.09 -0.04 1.21 1.11 2wnhA1 ILE 184 HG23 -0.63 0.05 -0.11 -0.04 0.93 0.20 2wnhA1 ILE 184 HD13 -0.07 -0.04 0.10 -0.04 0.88 0.84 2wnhA1 PHE 185 H 0.18 0.45 -0.24 -0.55 8.34 8.18 2wnhA1 PHE 185 HA 0.11 0.05 0.37 -0.75 4.62 4.40 2wnhA1 PHE 185 HB2 0.05 0.13 0.09 -0.04 3.15 3.39 2wnhA1 PHE 185 HB3 0.05 -0.03 0.09 -0.04 3.06 3.13 2wnhA1 PHE 185 HD2 0.09 0.08 0.01 -0.04 7.28 7.41 2wnhA1 PHE 185 HE2 0.13 0.04 -0.05 -0.04 7.38 7.45 2wnhA1 PHE 185 HZ 0.15 0.01 -0.22 -0.04 7.32 7.22 2wnhA1 ASP 186 H 0.12 0.47 -0.24 -0.55 8.40 8.21 2wnhA1 ASP 186 HA 0.08 0.12 0.69 -0.75 4.63 4.76 2wnhA1 ASP 186 HB2 0.07 0.13 0.08 -0.04 2.71 2.95 2wnhA1 ASP 186 HB3 0.05 -0.07 0.14 -0.04 2.70 2.79 2wnhA1 THR 187 H 0.08 0.39 -0.32 -0.55 8.28 7.88 2wnhA1 THR 187 HA 0.06 0.22 1.00 -0.75 4.39 4.92 2wnhA1 THR 187 HB 0.06 -0.03 0.02 -0.04 4.32 4.34 2wnhA1 THR 187 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 2wnhA1 PRO 188 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2wnhA1 PRO 188 HB2 0.07 -0.02 -0.11 -0.04 2.28 2.18 2wnhA1 PRO 188 HB3 0.03 -0.01 0.04 -0.04 2.02 2.05 2wnhA1 PRO 188 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 2wnhA1 PRO 188 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 2wnhA1 PRO 188 HD2 0.06 0.03 0.20 -0.04 3.68 3.92 2wnhA1 PRO 188 HD3 0.04 0.39 0.27 -0.04 3.65 4.31 2wnhA1 TRP 189 H 0.13 0.10 0.11 -0.55 7.97 7.76 2wnhA1 TRP 189 HA -0.01 0.31 0.75 -0.75 4.62 4.92 2wnhA1 TRP 189 HB2 0.00 -0.03 0.12 -0.04 3.23 3.29 2wnhA1 TRP 189 HB3 -0.00 -0.04 -0.00 -0.04 3.23 3.15 2wnhA1 TRP 189 HD1 -0.01 0.19 -0.32 -0.04 7.22 7.04 2wnhA1 TRP 189 HE1 -0.02 0.07 -0.04 -0.04 10.20 10.17 2wnhA1 TRP 189 HE3 0.01 0.01 -0.02 -0.04 7.59 7.54 2wnhA1 TRP 189 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.41 2wnhA1 TRP 189 HZ3 0.01 0.04 -0.21 -0.04 7.13 6.94 2wnhA1 TRP 189 HH2 0.03 0.02 -0.04 -0.04 7.19 7.15 2wnhA1 ARG 190 H 0.11 0.19 0.25 -0.55 8.46 8.46 2wnhA1 ARG 190 HA 0.08 0.15 0.88 -0.75 4.34 4.70 2wnhA1 ARG 190 HB2 0.04 -0.04 -0.03 -0.04 1.90 1.83 2wnhA1 ARG 190 HB3 0.04 0.09 0.01 -0.04 1.80 1.90 2wnhA1 ARG 190 HG2 0.05 0.01 -0.11 -0.04 1.67 1.58 2wnhA1 ARG 190 HG3 0.09 -0.06 -0.79 -0.04 1.67 0.87 2wnhA1 ARG 190 HD2 0.03 0.00 -0.07 -0.04 3.22 3.15 2wnhA1 ARG 190 HD3 0.04 -0.00 -0.12 -0.04 3.22 3.11 2wnhA1 VAL 191 H 0.03 0.14 0.17 -0.55 8.24 8.03 2wnhA1 VAL 191 HA -0.01 0.18 0.80 -0.75 4.13 4.34 2wnhA1 VAL 191 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 2wnhA1 VAL 191 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.88 2wnhA1 VAL 191 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2wnhA1 GLU 192 H -0.03 0.67 0.44 -0.55 8.60 9.14 2wnhA1 GLU 192 HA -0.01 0.13 0.82 -0.75 4.29 4.47 2wnhA1 GLU 192 HB2 -0.02 0.04 -0.16 -0.04 2.09 1.91 2wnhA1 GLU 192 HB3 -0.04 -0.06 0.00 -0.04 1.99 1.86 2wnhA1 GLU 192 HG2 -0.03 -0.03 -0.27 -0.04 2.34 1.97 2wnhA1 GLU 192 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.30 2wnhA1 GLN 193 H -0.01 0.24 0.11 -0.55 8.47 8.26 2wnhA1 GLN 193 HA -0.02 0.32 0.92 -0.75 4.36 4.84 2wnhA1 GLN 193 HB2 -0.01 -0.01 -0.16 -0.04 2.15 1.92 2wnhA1 GLN 193 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 2wnhA1 GLN 193 HG2 -0.01 0.16 -0.29 -0.04 2.40 2.22 2wnhA1 GLN 193 HG3 -0.01 0.00 -0.44 -0.04 2.39 1.91 2wnhA1 GLN 193 HE21 0.00 0.39 0.17 -0.04 6.97 7.49 2wnhA1 GLN 193 HE22 0.01 0.20 -0.06 -0.04 7.69 7.79 2wnhA1 SER 194 H -0.02 0.58 0.16 -0.55 8.46 8.63 2wnhA1 SER 194 HA -0.02 0.13 0.41 -0.75 4.49 4.26 2wnhA1 SER 194 HB2 -0.02 -0.04 0.17 -0.04 3.95 4.02 2wnhA1 SER 194 HB3 -0.03 0.12 0.11 -0.04 3.93 4.09 2wnhA1 LYS 195 H -0.01 0.15 0.18 -0.55 8.42 8.17 2wnhA1 LYS 195 HA -0.01 0.17 0.44 -0.75 4.32 4.17 2wnhA1 LYS 195 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 2wnhA1 LYS 195 HB3 -0.01 0.03 0.14 -0.04 1.79 1.91 2wnhA1 LYS 195 HG2 -0.01 -0.08 0.13 -0.04 1.46 1.46 2wnhA1 LYS 195 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 2wnhA1 LYS 195 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2wnhA1 LYS 195 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 2wnhA1 LYS 195 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2wnhA1 LYS 195 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2wnhA1 SER 196 H -0.02 -0.02 -0.14 -0.55 8.46 7.73 2wnhA1 SER 196 HA -0.01 0.22 0.59 -0.75 4.49 4.54 2wnhA1 SER 196 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 2wnhA1 SER 196 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 2wnhA1 GLY 197 H -0.01 0.22 -0.59 -0.55 8.43 7.51 2wnhA1 GLY 197 HA2 -0.00 0.08 0.14 -0.51 4.01 3.72 2wnhA1 GLY 197 HA3 0.00 0.18 0.46 -0.51 4.01 4.14 2wnhA1 LYS 198 H -0.02 -0.07 -0.13 -0.55 8.42 7.65 2wnhA1 LYS 198 HA -0.02 0.14 0.47 -0.75 4.32 4.16 2wnhA1 LYS 198 HB2 -0.03 -0.15 0.09 -0.04 1.87 1.74 2wnhA1 LYS 198 HB3 -0.04 0.08 -0.09 -0.04 1.79 1.70 2wnhA1 LYS 198 HG2 -0.03 0.08 -0.05 -0.04 1.46 1.42 2wnhA1 LYS 198 HG3 -0.02 0.02 -0.14 -0.04 1.46 1.27 2wnhA1 LYS 198 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 2wnhA1 LYS 198 HD3 -0.04 -0.07 -0.04 -0.04 1.68 1.50 2wnhA1 LYS 198 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.91 2wnhA1 LYS 198 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.84 2wnhA1 THR 199 H -0.02 0.20 0.23 -0.55 8.28 8.14 2wnhA1 THR 199 HA -0.02 0.27 0.98 -0.75 4.39 4.86 2wnhA1 THR 199 HB -0.02 0.00 0.03 -0.04 4.32 4.29 2wnhA1 THR 199 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.05 2wnhA1 THR 200 H -0.04 0.71 0.44 -0.55 8.28 8.84 2wnhA1 THR 200 HA -0.08 0.19 0.76 -0.75 4.39 4.51 2wnhA1 THR 200 HB -0.10 -0.07 0.05 -0.04 4.32 4.17 2wnhA1 THR 200 HG23 -0.07 -0.00 -0.25 -0.04 1.22 0.85 2wnhA1 ILE 201 H -0.14 0.14 0.13 -0.55 8.25 7.83 2wnhA1 ILE 201 HA -0.08 0.31 0.94 -0.75 4.18 4.59 2wnhA1 ILE 201 HB -0.30 -0.14 0.09 -0.04 1.89 1.50 2wnhA1 ILE 201 HG12 -0.11 -0.03 -0.16 -0.04 1.49 1.15 2wnhA1 ILE 201 HG13 -0.13 0.06 -0.07 -0.04 1.21 1.03 2wnhA1 ILE 201 HG23 -0.19 0.05 -0.13 -0.04 0.93 0.61 2wnhA1 ILE 201 HD13 -0.03 0.04 -0.13 -0.04 0.88 0.72 2wnhA1 SER 202 H -0.05 0.72 0.26 -0.55 8.46 8.85 2wnhA1 SER 202 HA -0.08 -0.02 0.40 -0.75 4.49 4.03 2wnhA1 SER 202 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 2wnhA1 SER 202 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 2wnhA1 GLY 203 H -0.08 0.11 0.13 -0.55 8.43 8.04 2wnhA1 GLY 203 HA2 -0.03 0.07 0.42 -0.51 4.01 3.96 2wnhA1 GLY 203 HA3 0.09 0.31 0.53 -0.51 4.01 4.42 2wnhA1 LEU 204 H -1.18 0.53 -0.13 -0.55 8.37 7.03 2wnhA1 LEU 204 HA -0.69 0.06 0.30 -0.75 4.35 3.26 2wnhA1 LEU 204 HB2 -2.76 0.06 0.05 -0.04 1.64 -1.06 2wnhA1 LEU 204 HB3 -0.94 -0.00 -0.00 -0.04 1.64 0.65 2wnhA1 LEU 204 HG -0.41 -0.06 -0.32 -0.04 1.64 0.81 2wnhA1 LEU 204 HD13 -0.41 0.02 0.02 -0.04 0.93 0.51 2wnhA1 LEU 204 HD23 -0.41 0.01 -0.21 -0.04 0.89 0.24 2wnhA1 SER 205 H -0.32 0.63 -0.14 -0.55 8.46 8.09 2wnhA1 SER 205 HA -0.18 0.07 0.31 -0.75 4.49 3.93 2wnhA1 SER 205 HB2 -0.13 0.00 0.05 -0.04 3.95 3.83 2wnhA1 SER 205 HB3 -0.17 0.00 0.17 -0.04 3.93 3.89 2wnhA1 VAL 206 H -0.15 0.17 -0.25 -0.55 8.24 7.45 2wnhA1 VAL 206 HA -0.10 0.03 0.50 -0.75 4.13 3.80 2wnhA1 VAL 206 HB -0.11 0.11 0.09 -0.04 2.12 2.17 2wnhA1 VAL 206 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 2wnhA1 VAL 206 HG23 -0.09 -0.01 -0.01 -0.04 0.95 0.80 2wnhA1 MET 207 H -0.13 0.54 -0.08 -0.55 8.47 8.26 2wnhA1 MET 207 HA -0.00 0.05 0.47 -0.75 4.52 4.28 2wnhA1 MET 207 HB2 -0.06 0.10 0.11 -0.04 2.15 2.26 2wnhA1 MET 207 HB3 0.07 -0.03 0.00 -0.04 2.03 2.03 2wnhA1 MET 207 HG2 -0.18 -0.02 -0.02 -0.04 2.63 2.36 2wnhA1 MET 207 HG3 -0.11 0.18 -0.02 -0.04 2.56 2.58 2wnhA1 MET 207 HE3 -0.13 0.01 -0.12 -0.04 2.10 1.83 2wnhA1 ALA 208 H -0.08 0.63 -0.20 -0.55 8.40 8.20 2wnhA1 ALA 208 HA 0.04 -0.03 0.32 -0.75 4.34 3.92 2wnhA1 ALA 208 HB3 -0.02 0.06 0.07 -0.04 1.41 1.48 2wnhA1 ASN 209 H -0.05 0.43 -0.19 -0.55 8.53 8.18 2wnhA1 ASN 209 HA -0.02 -0.04 0.39 -0.75 4.76 4.34 2wnhA1 ASN 209 HB2 -0.10 0.27 0.18 -0.04 2.88 3.18 2wnhA1 ASN 209 HB3 -0.12 -0.09 0.03 -0.04 2.79 2.57 2wnhA1 ASN 209 HD21 -0.09 -0.06 -0.06 -0.04 7.03 6.78 2wnhA1 ASN 209 HD22 -0.10 0.01 0.03 -0.04 7.74 7.64 2wnhA1 MET 210 H -0.01 0.48 -0.25 -0.55 8.47 8.15 2wnhA1 MET 210 HA -0.08 0.01 0.46 -0.75 4.52 4.16 2wnhA1 MET 210 HB2 0.14 0.14 0.21 -0.04 2.15 2.61 2wnhA1 MET 210 HB3 0.38 0.00 -0.01 -0.04 2.03 2.37 2wnhA1 MET 210 HG2 -0.09 -0.02 0.02 -0.04 2.63 2.51 2wnhA1 MET 210 HG3 -0.06 0.05 0.02 -0.04 2.56 2.54 2wnhA1 MET 210 HE3 -0.08 0.01 -0.23 -0.04 2.10 1.76 2wnhA1 VAL 211 H 0.11 0.58 -0.08 -0.55 8.24 8.30 2wnhA1 VAL 211 HA 0.19 0.04 0.39 -0.75 4.13 3.99 2wnhA1 VAL 211 HB 0.10 0.04 0.14 -0.04 2.12 2.37 2wnhA1 VAL 211 HG13 0.11 -0.02 -0.21 -0.04 0.97 0.81 2wnhA1 VAL 211 HG23 0.14 0.06 0.01 -0.04 0.95 1.12 2wnhA1 GLU 212 H 0.10 0.69 -0.04 -0.55 8.60 8.80 2wnhA1 GLU 212 HA 0.13 -0.00 0.45 -0.75 4.29 4.12 2wnhA1 GLU 212 HB2 0.11 0.00 0.10 -0.04 2.09 2.27 2wnhA1 GLU 212 HB3 0.07 0.06 0.13 -0.04 1.99 2.22 2wnhA1 GLU 212 HG2 0.10 -0.06 -0.02 -0.04 2.34 2.32 2wnhA1 GLU 212 HG3 0.11 0.00 -0.17 -0.04 2.34 2.24 2wnhA1 THR 213 H 0.11 0.53 -0.26 -0.55 8.28 8.11 2wnhA1 THR 213 HA 0.19 -0.02 0.45 -0.75 4.39 4.25 2wnhA1 THR 213 HB 0.18 0.18 0.18 -0.04 4.32 4.82 2wnhA1 THR 213 HG23 0.32 -0.01 0.01 -0.04 1.22 1.49 2wnhA1 LEU 214 H 0.29 0.52 -0.12 -0.55 8.37 8.52 2wnhA1 LEU 214 HA 0.28 0.07 0.47 -0.75 4.35 4.41 2wnhA1 LEU 214 HB2 0.22 0.06 0.15 -0.04 1.64 2.03 2wnhA1 LEU 214 HB3 0.18 -0.08 -0.02 -0.04 1.64 1.69 2wnhA1 LEU 214 HG 0.49 0.16 0.06 -0.04 1.64 2.32 2wnhA1 LEU 214 HD13 0.26 -0.02 -0.08 -0.04 0.93 1.05 2wnhA1 LEU 214 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.87 2wnhA1 ARG 215 H 0.20 0.71 -0.01 -0.55 8.46 8.81 2wnhA1 ARG 215 HA 0.22 -0.03 0.47 -0.75 4.34 4.25 2wnhA1 ARG 215 HB2 0.16 -0.00 0.08 -0.04 1.90 2.09 2wnhA1 ARG 215 HB3 0.18 0.11 0.16 -0.04 1.80 2.20 2wnhA1 ARG 215 HG2 0.25 -0.07 0.00 -0.04 1.67 1.81 2wnhA1 ARG 215 HG3 0.22 -0.03 -0.04 -0.04 1.67 1.78 2wnhA1 ARG 215 HD2 0.21 0.09 -0.50 -0.04 3.22 2.97 2wnhA1 ARG 215 HD3 0.22 -0.02 -0.11 -0.04 3.22 3.27 2wnhA1 LEU 216 H 0.25 0.69 -0.13 -0.55 8.37 8.63 2wnhA1 LEU 216 HA 0.27 -0.01 0.52 -0.75 4.35 4.38 2wnhA1 LEU 216 HB2 0.30 0.09 0.18 -0.04 1.64 2.17 2wnhA1 LEU 216 HB3 0.36 0.02 0.08 -0.04 1.64 2.06 2wnhA1 LEU 216 HG 0.18 0.09 0.07 -0.04 1.64 1.93 2wnhA1 LEU 216 HD13 0.08 0.01 -0.06 -0.04 0.93 0.93 2wnhA1 LEU 216 HD23 0.18 -0.05 0.04 -0.04 0.89 1.01 2wnhA1 GLY 217 H 0.36 0.56 -0.16 -0.55 8.43 8.65 2wnhA1 GLY 217 HA2 -0.20 -0.04 0.32 -0.51 4.01 3.58 2wnhA1 GLY 217 HA3 0.08 0.12 0.31 -0.51 4.01 4.01 2wnhA1 TRP 218 H 0.31 0.62 -0.14 -0.55 7.97 8.22 2wnhA1 TRP 218 HA -0.05 0.04 0.48 -0.75 4.62 4.33 2wnhA1 TRP 218 HB2 0.02 -0.00 0.05 -0.04 3.23 3.27 2wnhA1 TRP 218 HB3 0.06 0.12 0.16 -0.04 3.23 3.52 2wnhA1 TRP 218 HD1 0.04 0.08 -0.22 -0.04 7.22 7.08 2wnhA1 TRP 218 HE1 0.00 -0.11 -0.38 -0.04 10.20 9.68 2wnhA1 TRP 218 HE3 -0.03 0.06 -0.15 -0.04 7.59 7.43 2wnhA1 TRP 218 HZ2 -0.01 -0.06 -0.05 -0.04 7.44 7.28 2wnhA1 TRP 218 HZ3 -0.03 0.03 -0.41 -0.04 7.13 6.69 2wnhA1 TRP 218 HH2 -0.02 0.19 -0.21 -0.04 7.19 7.11 2wnhA1 SER 219 H 0.29 0.58 -0.14 -0.55 8.46 8.65 2wnhA1 SER 219 HA 0.14 0.00 0.29 -0.75 4.49 4.17 2wnhA1 SER 219 HB2 0.22 0.06 0.12 -0.04 3.95 4.30 2wnhA1 SER 219 HB3 0.20 -0.06 0.01 -0.04 3.93 4.05 2wnhA1 GLU 220 H -0.04 0.38 -0.44 -0.55 8.60 7.94 2wnhA1 GLU 220 HA -0.36 -0.05 0.36 -0.75 4.29 3.49 2wnhA1 GLU 220 HB2 0.09 0.01 -0.00 -0.04 2.09 2.15 2wnhA1 GLU 220 HB3 -0.37 0.14 0.08 -0.04 1.99 1.79 2wnhA1 GLU 220 HG2 -0.79 -0.04 -0.08 -0.04 2.34 1.38 2wnhA1 GLU 220 HG3 -0.41 0.06 -0.22 -0.04 2.34 1.72 2wnhA1 ASN 221 H -0.44 0.46 -0.44 -0.55 8.53 7.56 2wnhA1 ASN 221 HA -0.48 0.03 0.30 -0.75 4.76 3.85 2wnhA1 ASN 221 HB2 -0.29 0.29 0.04 -0.04 2.88 2.88 2wnhA1 ASN 221 HB3 -0.37 0.06 0.34 -0.04 2.79 2.77 2wnhA1 ASN 221 HD21 -0.11 -0.11 0.03 -0.04 7.03 6.80 2wnhA1 ASN 221 HD22 -0.06 0.00 0.07 -0.04 7.74 7.71 2wnhA1 LEU 222 H -0.42 0.35 -0.08 -0.55 8.37 7.66 2wnhA1 LEU 222 HA -0.37 0.04 0.53 -0.75 4.35 3.80 2wnhA1 LEU 222 HB2 -0.38 0.02 -0.07 -0.04 1.64 1.17 2wnhA1 LEU 222 HB3 -0.40 0.01 -0.16 -0.04 1.64 1.05 2wnhA1 LEU 222 HG -0.89 0.01 0.02 -0.04 1.64 0.75 2wnhA1 LEU 222 HD13 -0.93 -0.01 -0.05 -0.04 0.93 -0.10 2wnhA1 LEU 222 HD23 -0.88 -0.02 -0.03 -0.04 0.89 -0.08 2wnhA1 PRO 223 HA -0.16 0.08 0.50 -0.51 4.44 4.34 2wnhA1 PRO 223 HB2 -0.15 -0.11 0.05 -0.04 2.28 2.02 2wnhA1 PRO 223 HB3 -0.11 0.04 0.12 -0.04 2.02 2.02 2wnhA1 PRO 223 HG2 -0.14 0.03 0.08 -0.04 2.03 1.96 2wnhA1 PRO 223 HG3 -0.14 0.10 0.10 -0.04 2.03 2.06 2wnhA1 PRO 223 HD2 -0.25 0.04 0.18 -0.04 3.68 3.61 2wnhA1 PRO 223 HD3 -0.22 0.25 0.22 -0.04 3.65 3.86 2wnhA1 LEU 224 H -0.11 0.19 0.17 -0.55 8.37 8.08 2wnhA1 LEU 224 HA -0.08 0.15 0.50 -0.75 4.35 4.16 2wnhA1 LEU 224 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.64 2wnhA1 LEU 224 HB3 0.01 0.08 0.07 -0.04 1.64 1.76 2wnhA1 LEU 224 HG -0.07 -0.03 0.14 -0.04 1.64 1.64 2wnhA1 LEU 224 HD13 0.05 0.01 0.08 -0.04 0.93 1.03 2wnhA1 LEU 224 HD23 0.02 0.10 0.06 -0.04 0.89 1.02 2wnhA1 SER 225 H -0.09 0.12 -0.24 -0.55 8.46 7.70 2wnhA1 SER 225 HA -0.06 0.06 0.34 -0.75 4.49 4.07 2wnhA1 SER 225 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 2wnhA1 SER 225 HB3 -0.04 0.01 0.04 -0.04 3.93 3.90 2wnhA1 GLN 226 H -0.20 0.42 -0.56 -0.55 8.47 7.58 2wnhA1 GLN 226 HA -0.36 0.17 0.71 -0.75 4.36 4.12 2wnhA1 GLN 226 HB2 -0.27 0.12 -0.03 -0.04 2.15 1.94 2wnhA1 GLN 226 HB3 -0.27 -0.02 0.09 -0.04 2.02 1.77 2wnhA1 GLN 226 HG2 -0.14 0.04 -0.09 -0.04 2.40 2.17 2wnhA1 GLN 226 HG3 -0.15 -0.13 -0.19 -0.04 2.39 1.88 2wnhA1 GLN 226 HE21 -0.10 0.01 0.01 -0.04 6.97 6.85 2wnhA1 GLN 226 HE22 -0.09 -0.02 -0.03 -0.04 7.69 7.51 2wnhA1 LEU 227 H -0.25 0.21 -0.27 -0.55 8.37 7.51 2wnhA1 LEU 227 HA -0.23 0.13 0.69 -0.75 4.35 4.18 2wnhA1 LEU 227 HB2 -0.13 0.10 -0.09 -0.04 1.64 1.48 2wnhA1 LEU 227 HB3 -0.08 0.00 0.19 -0.04 1.64 1.71 2wnhA1 LEU 227 HG 0.03 -0.01 -0.20 -0.04 1.64 1.41 2wnhA1 LEU 227 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 2wnhA1 LEU 227 HD23 0.29 0.03 -0.11 -0.04 0.89 1.06 2wnhA1 ALA 228 H -0.17 0.14 0.01 -0.55 8.40 7.83 2wnhA1 ALA 228 HA -0.70 0.26 0.63 -0.75 4.34 3.78 2wnhA1 ALA 228 HB3 0.04 0.03 0.04 -0.04 1.41 1.49 2wnhA1 TRP 229 H -0.78 0.18 -0.26 -0.55 7.97 6.55 2wnhA1 TRP 229 HA -0.07 0.21 0.35 -0.75 4.62 4.36 2wnhA1 TRP 229 HB2 -0.10 0.21 -0.12 -0.04 3.23 3.18 2wnhA1 TRP 229 HB3 -0.07 -0.04 0.16 -0.04 3.23 3.25 2wnhA1 TRP 229 HD1 -0.07 -0.04 0.03 -0.04 7.22 7.10 2wnhA1 TRP 229 HE1 -0.10 0.01 -0.01 -0.04 10.20 10.06 2wnhA1 TRP 229 HE3 -0.23 0.22 -0.28 -0.04 7.59 7.26 2wnhA1 TRP 229 HZ2 -0.45 0.19 0.01 -0.04 7.44 7.14 2wnhA1 TRP 229 HZ3 -0.68 -0.04 -0.01 -0.04 7.13 6.35 2wnhA1 TRP 229 HH2 -2.19 -0.06 -0.05 -0.04 7.19 4.85 2wnhA1 GLY 230 H -0.04 0.21 -0.22 -0.55 8.43 7.83 2wnhA1 GLY 230 HA2 0.01 -0.07 0.04 -0.51 4.01 3.48 2wnhA1 GLY 230 HA3 0.04 0.09 0.36 -0.51 4.01 3.99 2wnhA1 LYS 231 H 0.09 0.61 -0.37 -0.55 8.42 8.20 2wnhA1 LYS 231 HA 0.05 0.05 0.35 -0.75 4.32 4.02 2wnhA1 LYS 231 HB2 0.10 0.03 0.15 -0.04 1.87 2.12 2wnhA1 LYS 231 HB3 0.06 -0.08 0.08 -0.04 1.79 1.81 2wnhA1 LYS 231 HG2 0.13 0.03 -0.01 -0.04 1.46 1.57 2wnhA1 LYS 231 HG3 0.12 0.24 0.12 -0.04 1.46 1.91 2wnhA1 LYS 231 HD2 0.02 0.12 0.07 -0.04 1.69 1.86 2wnhA1 LYS 231 HD3 0.04 -0.14 0.00 -0.04 1.68 1.54 2wnhA1 LYS 231 HE2 0.05 0.06 0.03 -0.04 2.99 3.09 2wnhA1 LYS 231 HE3 -0.00 0.08 0.02 -0.04 2.99 3.04 2wnhA1 ILE 232 H 0.06 0.05 -0.24 -0.55 8.25 7.56 2wnhA1 ILE 232 HA 0.03 0.12 0.92 -0.75 4.18 4.50 2wnhA1 ILE 232 HB 0.08 -0.04 0.03 -0.04 1.89 1.92 2wnhA1 ILE 232 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 2wnhA1 ILE 232 HG13 0.06 0.03 -0.35 -0.04 1.21 0.91 2wnhA1 ILE 232 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.70 2wnhA1 ILE 232 HD13 0.07 0.01 -0.12 -0.04 0.88 0.80 2wnhA1 ALA 233 H 0.04 0.03 0.14 -0.55 8.40 8.07 2wnhA1 ALA 233 HA 0.25 0.21 0.90 -0.75 4.34 4.94 2wnhA1 ALA 233 HB3 0.08 0.03 -0.05 -0.04 1.41 1.43 2wnhA1 GLN 234 H -0.07 0.06 0.18 -0.55 8.47 8.09 2wnhA1 GLN 234 HA 0.15 0.29 0.59 -0.75 4.36 4.63 2wnhA1 GLN 234 HB2 -0.04 -0.09 0.17 -0.04 2.15 2.15 2wnhA1 GLN 234 HB3 0.04 0.20 -0.01 -0.04 2.02 2.21 2wnhA1 GLN 234 HG2 -0.05 0.01 0.02 -0.04 2.40 2.34 2wnhA1 GLN 234 HG3 -0.12 -0.23 -0.08 -0.04 2.39 1.92 2wnhA1 GLN 234 HE21 -0.02 0.09 -0.01 -0.04 6.97 6.99 2wnhA1 GLN 234 HE22 -0.06 -0.15 -0.00 -0.04 7.69 7.44 2wnhA1 ALA 235 H -0.25 0.24 0.15 -0.55 8.40 7.99 2wnhA1 ALA 235 HA -1.46 0.13 0.27 -0.75 4.34 2.54 2wnhA1 ALA 235 HB3 -0.20 0.04 0.09 -0.04 1.41 1.30 2wnhA1 SER 236 H -0.21 0.11 -0.16 -0.55 8.46 7.65 2wnhA1 SER 236 HA -0.15 0.08 0.44 -0.75 4.49 4.10 2wnhA1 SER 236 HB2 -0.08 0.07 0.06 -0.04 3.95 3.97 2wnhA1 SER 236 HB3 -0.09 0.01 0.09 -0.04 3.93 3.91 2wnhA1 GLN 237 H -0.24 0.28 -0.35 -0.55 8.47 7.62 2wnhA1 GLN 237 HA -0.08 0.11 0.49 -0.75 4.36 4.12 2wnhA1 GLN 237 HB2 -0.16 0.08 0.14 -0.04 2.15 2.16 2wnhA1 GLN 237 HB3 -0.06 0.09 0.05 -0.04 2.02 2.06 2wnhA1 GLN 237 HG2 -0.04 0.08 0.03 -0.04 2.40 2.43 2wnhA1 GLN 237 HG3 -0.08 -0.12 0.02 -0.04 2.39 2.17 2wnhA1 GLN 237 HE21 0.01 0.28 0.17 -0.04 6.97 7.38 2wnhA1 GLN 237 HE22 -0.01 0.01 0.07 -0.04 7.69 7.72 2wnhA1 ILE 238 H -0.36 0.25 -0.19 -0.55 8.25 7.40 2wnhA1 ILE 238 HA -0.07 0.10 0.53 -0.75 4.18 3.99 2wnhA1 ILE 238 HB -0.43 0.10 0.19 -0.04 1.89 1.71 2wnhA1 ILE 238 HG12 -0.54 -0.02 -0.06 -0.04 1.49 0.83 2wnhA1 ILE 238 HG13 -0.39 0.01 -0.03 -0.04 1.21 0.75 2wnhA1 ILE 238 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.81 2wnhA1 ILE 238 HD13 0.07 0.01 -0.22 -0.04 0.88 0.70 2wnhA1 THR 239 H -0.19 0.46 0.04 -0.55 8.28 8.03 2wnhA1 THR 239 HA -0.05 0.06 0.38 -0.75 4.39 4.02 2wnhA1 THR 239 HB -0.10 0.07 0.18 -0.04 4.32 4.42 2wnhA1 THR 239 HG23 -0.05 -0.01 -0.20 -0.04 1.22 0.92 2wnhA1 ALA 240 H -0.06 0.40 -0.35 -0.55 8.40 7.85 2wnhA1 ALA 240 HA 0.00 0.01 0.32 -0.75 4.34 3.92 2wnhA1 ALA 240 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 2wnhA1 LEU 241 H 0.01 0.43 -0.44 -0.55 8.37 7.83 2wnhA1 LEU 241 HA 0.07 0.11 0.72 -0.75 4.35 4.50 2wnhA1 LEU 241 HB2 0.07 0.13 0.11 -0.04 1.64 1.91 2wnhA1 LEU 241 HB3 0.11 -0.12 0.07 -0.04 1.64 1.66 2wnhA1 LEU 241 HG 0.04 0.26 0.05 -0.04 1.64 1.95 2wnhA1 LEU 241 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.94 2wnhA1 LEU 241 HD23 0.09 0.00 -0.17 -0.04 0.89 0.78 2wnhA1 LEU 242 H 0.04 0.44 -0.10 -0.55 8.37 8.21 2wnhA1 LEU 242 HA 0.07 -0.05 0.30 -0.75 4.35 3.92 2wnhA1 LEU 242 HB2 0.06 0.19 0.13 -0.04 1.64 1.98 2wnhA1 LEU 242 HB3 0.08 -0.14 0.08 -0.04 1.64 1.61 2wnhA1 LEU 242 HG 0.06 0.29 0.06 -0.04 1.64 2.01 2wnhA1 LEU 242 HD13 0.19 -0.00 0.07 -0.04 0.93 1.14 2wnhA1 LEU 242 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.88 2wnhA1 PRO 243 HA 0.04 0.00 0.52 -0.51 4.44 4.49 2wnhA1 PRO 243 HB2 0.07 0.05 -0.03 -0.04 2.28 2.34 2wnhA1 PRO 243 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 2wnhA1 PRO 243 HG2 0.04 0.12 0.01 -0.04 2.03 2.16 2wnhA1 PRO 243 HG3 0.04 -0.02 0.03 -0.04 2.03 2.04 2wnhA1 PRO 243 HD2 0.05 0.22 -0.55 -0.04 3.68 3.37 2wnhA1 PRO 243 HD3 0.04 0.24 -0.02 -0.04 3.65 3.86 2wnhA1 LEU 244 H 0.09 0.52 -0.27 -0.55 8.37 8.16 2wnhA1 LEU 244 HA 0.11 0.06 0.43 -0.75 4.35 4.20 2wnhA1 LEU 244 HB2 0.11 0.18 0.07 -0.04 1.64 1.95 2wnhA1 LEU 244 HB3 0.08 -0.06 -0.11 -0.04 1.64 1.50 2wnhA1 LEU 244 HG 0.16 -0.00 -0.04 -0.04 1.64 1.72 2wnhA1 LEU 244 HD13 0.19 0.01 -0.08 -0.04 0.93 1.01 2wnhA1 LEU 244 HD23 0.30 -0.01 -0.01 -0.04 0.89 1.13 2wnhA1 LEU 245 H 0.07 0.27 -0.12 -0.55 8.37 8.04 2wnhA1 LEU 245 HA 0.10 -0.01 0.50 -0.75 4.35 4.18 2wnhA1 LEU 245 HB2 0.07 -0.02 0.11 -0.04 1.64 1.77 2wnhA1 LEU 245 HB3 0.03 0.13 0.12 -0.04 1.64 1.88 2wnhA1 LEU 245 HG -0.05 0.00 -0.11 -0.04 1.64 1.45 2wnhA1 LEU 245 HD13 0.20 0.00 0.03 -0.04 0.93 1.12 2wnhA1 LEU 245 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 2wnhA1 THR 246 H 0.02 0.48 -0.05 -0.55 8.28 8.18 2wnhA1 THR 246 HA -0.04 0.06 0.45 -0.75 4.39 4.11 2wnhA1 THR 246 HB 0.01 0.05 0.12 -0.04 4.32 4.46 2wnhA1 THR 246 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 2wnhA1 GLU 247 H 0.05 0.56 -0.20 -0.55 8.60 8.46 2wnhA1 GLU 247 HA 0.04 0.04 0.34 -0.75 4.29 3.95 2wnhA1 GLU 247 HB2 0.09 0.12 0.13 -0.04 2.09 2.38 2wnhA1 GLU 247 HB3 0.02 0.07 0.09 -0.04 1.99 2.13 2wnhA1 GLU 247 HG2 0.19 -0.03 -0.07 -0.04 2.34 2.39 2wnhA1 GLU 247 HG3 0.04 -0.05 -0.11 -0.04 2.34 2.18 2wnhA1 ASN 248 H 0.01 0.49 -0.23 -0.55 8.53 8.26 2wnhA1 ASN 248 HA -0.11 0.01 0.29 -0.75 4.76 4.20 2wnhA1 ASN 248 HB2 -0.10 0.10 0.06 -0.04 2.88 2.90 2wnhA1 ASN 248 HB3 0.02 0.07 0.07 -0.04 2.79 2.90 2wnhA1 ASN 248 HD21 -0.15 -0.06 -0.01 -0.04 7.03 6.77 2wnhA1 ASN 248 HD22 -0.11 0.03 -0.07 -0.04 7.74 7.55 2wnhA1 TYR 249 H 0.23 0.59 -0.19 -0.55 8.29 8.37 2wnhA1 TYR 249 HA -0.05 -0.13 0.51 -0.75 4.56 4.13 2wnhA1 TYR 249 HB2 -0.06 0.20 0.14 -0.04 3.06 3.30 2wnhA1 TYR 249 HB3 -0.08 0.02 -0.09 -0.04 2.98 2.79 2wnhA1 TYR 249 HD2 -0.05 0.15 -0.01 -0.04 7.15 7.20 2wnhA1 TYR 249 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.71 2wnhA1 ASP 250 H 0.06 0.63 -0.17 -0.55 8.40 8.37 2wnhA1 ASP 250 HA 0.00 0.02 0.28 -0.75 4.63 4.19 2wnhA1 ASP 250 HB2 0.02 0.18 0.11 -0.04 2.71 2.98 2wnhA1 ASP 250 HB3 0.01 -0.02 -0.08 -0.04 2.70 2.56 2wnhA1 LEU 251 H -0.02 0.31 -0.53 -0.55 8.37 7.59 2wnhA1 LEU 251 HA -0.01 0.15 0.60 -0.75 4.35 4.33 2wnhA1 LEU 251 HB2 -0.06 -0.00 0.00 -0.04 1.64 1.54 2wnhA1 LEU 251 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.58 2wnhA1 LEU 251 HG -0.00 0.18 -0.08 -0.04 1.64 1.70 2wnhA1 LEU 251 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2wnhA1 LEU 251 HD23 0.01 0.03 -0.30 -0.04 0.89 0.59 2wnhA1 SER 252 H -0.06 0.30 -0.49 -0.55 8.46 7.66 2wnhA1 SER 252 HA -0.06 0.18 0.78 -0.75 4.49 4.64 2wnhA1 SER 252 HB2 -0.13 -0.04 0.11 -0.04 3.95 3.84 2wnhA1 SER 252 HB3 -0.12 0.03 -0.00 -0.04 3.93 3.80 2wnhA1 ASN 253 H -0.21 0.13 0.19 -0.55 8.53 8.09 2wnhA1 ASN 253 HA -0.07 0.05 0.28 -0.75 4.76 4.26 2wnhA1 ASN 253 HB2 -0.10 0.04 0.04 -0.04 2.88 2.83 2wnhA1 ASN 253 HB3 -0.03 0.07 0.07 -0.04 2.79 2.86 2wnhA1 ASN 253 HD21 -0.46 -0.07 0.01 -0.04 7.03 6.47 2wnhA1 ASN 253 HD22 -0.93 0.06 0.00 -0.04 7.74 6.84 2wnhA1 ASP 254 H -0.03 0.42 -0.27 -0.55 8.40 7.98 2wnhA1 ASP 254 HA -0.01 0.19 0.59 -0.75 4.63 4.64 2wnhA1 ASP 254 HB2 0.00 0.07 -0.15 -0.04 2.71 2.59 2wnhA1 ASP 254 HB3 -0.03 -0.00 0.05 -0.04 2.70 2.68 2wnhA1 VAL 255 H -0.01 0.30 -0.43 -0.55 8.24 7.54 2wnhA1 VAL 255 HA 0.02 0.10 0.64 -0.75 4.13 4.14 2wnhA1 VAL 255 HB 0.02 0.08 0.07 -0.04 2.12 2.24 2wnhA1 VAL 255 HG13 0.07 -0.07 -0.14 -0.04 0.97 0.78 2wnhA1 VAL 255 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 2wnhA1 LEU 256 H 0.03 0.20 0.13 -0.55 8.37 8.18 2wnhA1 LEU 256 HA 0.01 0.15 0.16 -0.75 4.35 3.92 2wnhA1 LEU 256 HB2 0.03 0.11 0.11 -0.04 1.64 1.84 2wnhA1 LEU 256 HB3 0.05 -0.09 0.11 -0.04 1.64 1.67 2wnhA1 LEU 256 HG 0.04 -0.05 -0.23 -0.04 1.64 1.36 2wnhA1 LEU 256 HD13 0.02 0.03 -0.03 -0.04 0.93 0.90 2wnhA1 LEU 256 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2wnhA1 TYR 257 H 0.15 0.09 -0.12 -0.55 8.29 7.86 2wnhA1 TYR 257 HA -0.00 0.11 0.38 -0.75 4.56 4.30 2wnhA1 TYR 257 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 2wnhA1 TYR 257 HB3 -0.00 -0.03 0.06 -0.04 2.98 2.96 2wnhA1 TYR 257 HD2 -0.00 0.03 -0.08 -0.04 7.15 7.05 2wnhA1 TYR 257 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2wnhA1 THR 258 H 0.05 0.14 -0.30 -0.55 8.28 7.62 2wnhA1 THR 258 HA -0.24 -0.03 0.36 -0.75 4.39 3.73 2wnhA1 THR 258 HB -0.02 0.29 0.07 -0.04 4.32 4.62 2wnhA1 THR 258 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.02 2wnhA1 ALA 259 H -0.05 0.56 -0.17 -0.55 8.40 8.20 2wnhA1 ALA 259 HA -0.04 -0.04 0.39 -0.75 4.34 3.89 2wnhA1 ALA 259 HB3 -0.02 0.10 0.07 -0.04 1.41 1.52 2wnhA1 GLN 260 H -0.10 0.55 -0.24 -0.55 8.47 8.14 2wnhA1 GLN 260 HA -0.05 0.02 0.44 -0.75 4.36 4.02 2wnhA1 GLN 260 HB2 -0.12 0.07 0.20 -0.04 2.15 2.26 2wnhA1 GLN 260 HB3 -0.06 -0.08 0.03 -0.04 2.02 1.87 2wnhA1 GLN 260 HG2 -0.01 0.21 0.06 -0.04 2.40 2.61 2wnhA1 GLN 260 HG3 -0.01 0.10 0.02 -0.04 2.39 2.46 2wnhA1 GLN 260 HE21 0.03 -0.12 -0.02 -0.04 6.97 6.82 2wnhA1 GLN 260 HE22 0.01 0.52 0.07 -0.04 7.69 8.25 2wnhA1 LYS 261 H -0.31 0.49 -0.04 -0.55 8.42 8.00 2wnhA1 LYS 261 HA -0.12 0.09 0.57 -0.75 4.32 4.10 2wnhA1 LYS 261 HB2 -0.33 -0.02 0.04 -0.04 1.87 1.52 2wnhA1 LYS 261 HB3 -0.15 0.05 -0.42 -0.04 1.79 1.23 2wnhA1 LYS 261 HG2 -0.86 0.10 0.05 -0.04 1.46 0.72 2wnhA1 LYS 261 HG3 -0.45 -0.20 -0.01 -0.04 1.46 0.77 2wnhA1 LYS 261 HD2 -0.12 0.03 -0.05 -0.04 1.69 1.51 2wnhA1 LYS 261 HD3 -0.04 -0.11 -0.01 -0.04 1.68 1.48 2wnhA1 LYS 261 HE2 0.01 -0.11 0.02 -0.04 2.99 2.88 2wnhA1 LYS 261 HE3 -0.06 0.11 -0.10 -0.04 2.99 2.90 2wnhA1 ARG 262 H -0.11 0.54 -0.08 -0.55 8.46 8.27 2wnhA1 ARG 262 HA -0.03 0.34 0.63 -0.75 4.34 4.53 2wnhA1 ARG 262 HB2 -0.05 0.13 0.08 -0.04 1.90 2.02 2wnhA1 ARG 262 HB3 -0.01 -0.15 0.09 -0.04 1.80 1.69 2wnhA1 ARG 262 HG2 -0.01 0.15 -0.04 -0.04 1.67 1.72 2wnhA1 ARG 262 HG3 -0.06 -0.05 -0.17 -0.04 1.67 1.35 2wnhA1 ARG 262 HD2 -0.02 -0.11 0.02 -0.04 3.22 3.07 2wnhA1 ARG 262 HD3 -0.04 0.02 0.00 -0.04 3.22 3.17 2wnhA1 GLY 263 H -0.04 0.42 -0.13 -0.55 8.43 8.13 2wnhA1 GLY 263 HA2 0.01 0.10 0.89 -0.51 4.01 4.50 2wnhA1 GLY 263 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2wnhA1 SER 264 H -0.04 0.34 -0.00 -0.55 8.46 8.22 2wnhA1 SER 264 HA -0.02 -0.01 0.35 -0.75 4.49 4.05 2wnhA1 SER 264 HB2 -0.04 0.26 0.05 -0.04 3.95 4.19 2wnhA1 SER 264 HB3 -0.03 -0.06 -0.08 -0.04 3.93 3.73 2wnhA1 VAL 265 H -0.04 0.20 -0.23 -0.55 8.24 7.62 2wnhA1 VAL 265 HA -0.06 0.06 0.28 -0.75 4.13 3.66 2wnhA1 VAL 265 HB -0.08 0.19 0.10 -0.04 2.12 2.30 2wnhA1 VAL 265 HG13 -0.10 0.02 -0.01 -0.04 0.97 0.84 2wnhA1 VAL 265 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.69 2wnhA1 LEU 266 H -0.03 0.20 -0.32 -0.55 8.37 7.67 2wnhA1 LEU 266 HA -0.06 0.02 0.48 -0.75 4.35 4.04 2wnhA1 LEU 266 HB2 -0.01 0.21 0.16 -0.04 1.64 1.96 2wnhA1 LEU 266 HB3 0.03 0.11 0.18 -0.04 1.64 1.92 2wnhA1 LEU 266 HG 0.09 0.01 -0.21 -0.04 1.64 1.48 2wnhA1 LEU 266 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 2wnhA1 LEU 266 HD23 0.23 0.01 -0.02 -0.04 0.89 1.06 2wnhA1 LEU 267 H -0.00 0.55 0.02 -0.55 8.37 8.39 2wnhA1 LEU 267 HA 0.00 0.01 0.43 -0.75 4.35 4.04 2wnhA1 LEU 267 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 2wnhA1 LEU 267 HB3 -0.02 0.05 0.07 -0.04 1.64 1.71 2wnhA1 LEU 267 HG -0.04 -0.02 -0.30 -0.04 1.64 1.24 2wnhA1 LEU 267 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.78 2wnhA1 LEU 267 HD23 -0.04 0.07 -0.11 -0.04 0.89 0.77 2wnhA1 ASN 268 H -0.03 0.66 -0.17 -0.55 8.53 8.44 2wnhA1 ASN 268 HA -0.03 -0.00 0.37 -0.75 4.76 4.35 2wnhA1 ASN 268 HB2 -0.03 0.04 0.07 -0.04 2.88 2.92 2wnhA1 ASN 268 HB3 -0.04 0.13 0.06 -0.04 2.79 2.89 2wnhA1 ASN 268 HD21 -0.03 -0.09 -0.11 -0.04 7.03 6.76 2wnhA1 ASN 268 HD22 -0.04 0.08 -0.19 -0.04 7.74 7.54 2wnhA1 ALA 269 H -0.04 0.42 -0.30 -0.55 8.40 7.94 2wnhA1 ALA 269 HA -0.03 -0.00 0.38 -0.75 4.34 3.94 2wnhA1 ALA 269 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2wnhA1 MET 270 H -0.01 0.53 -0.19 -0.55 8.47 8.25 2wnhA1 MET 270 HA 0.02 0.02 0.46 -0.75 4.52 4.26 2wnhA1 MET 270 HB2 0.00 0.12 0.13 -0.04 2.15 2.36 2wnhA1 MET 270 HB3 0.01 -0.04 -0.09 -0.04 2.03 1.87 2wnhA1 MET 270 HG2 0.06 -0.05 -0.09 -0.04 2.63 2.51 2wnhA1 MET 270 HG3 0.04 0.11 -0.01 -0.04 2.56 2.66 2wnhA1 MET 270 HE3 0.05 -0.00 -0.16 -0.04 2.10 1.95 2wnhA1 LEU 271 H -0.02 0.66 -0.08 -0.55 8.37 8.38 2wnhA1 LEU 271 HA -0.04 0.01 0.41 -0.75 4.35 3.98 2wnhA1 LEU 271 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 2wnhA1 LEU 271 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.46 2wnhA1 LEU 271 HG -0.07 0.13 -0.02 -0.04 1.64 1.64 2wnhA1 LEU 271 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.64 2wnhA1 LEU 271 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 2wnhA1 ASP 272 H -0.01 0.60 -0.15 -0.55 8.40 8.30 2wnhA1 ASP 272 HA 0.02 0.01 0.45 -0.75 4.63 4.35 2wnhA1 ASP 272 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 2wnhA1 ASP 272 HB3 -0.01 0.00 0.12 -0.04 2.70 2.77 2wnhA1 GLY 273 H 0.01 0.39 -0.34 -0.55 8.43 7.94 2wnhA1 GLY 273 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 2wnhA1 GLY 273 HA3 0.03 -0.00 0.28 -0.51 4.01 3.81 2wnhA1 VAL 274 H 0.05 0.28 -0.41 -0.55 8.24 7.62 2wnhA1 VAL 274 HA 0.07 0.09 0.48 -0.75 4.13 4.02 2wnhA1 VAL 274 HB 0.05 0.06 0.00 -0.04 2.12 2.20 2wnhA1 VAL 274 HG13 0.12 0.02 -0.13 -0.04 0.97 0.94 2wnhA1 VAL 274 HG23 0.12 -0.05 -0.15 -0.04 0.95 0.84 2wnhA1 LYS 275 H 0.11 0.27 -0.38 -0.55 8.42 7.86 2wnhA1 LYS 275 HA 0.25 0.00 0.61 -0.75 4.32 4.42 2wnhA1 LYS 275 HB2 0.08 0.16 0.04 -0.04 1.87 2.11 2wnhA1 LYS 275 HB3 0.11 -0.03 0.02 -0.04 1.79 1.85 2wnhA1 LYS 275 HG2 0.35 -0.12 -0.02 -0.04 1.46 1.62 2wnhA1 LYS 275 HG3 0.14 0.33 0.05 -0.04 1.46 1.94 2wnhA1 LYS 275 HD2 0.05 -0.08 -0.10 -0.04 1.69 1.53 2wnhA1 LYS 275 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2wnhA1 LYS 275 HE2 0.08 0.10 -0.03 -0.04 2.99 3.09 2wnhA1 LYS 275 HE3 0.14 -0.08 -0.03 -0.04 2.99 2.99 2wnhA1 PRO 276 HA -0.04 0.08 0.47 -0.51 4.44 4.45 2wnhA1 PRO 276 HB2 -0.05 -0.01 -0.06 -0.04 2.28 2.12 2wnhA1 PRO 276 HB3 -0.06 -0.00 0.09 -0.04 2.02 2.01 2wnhA1 PRO 276 HG2 -0.14 -0.03 0.05 -0.04 2.03 1.87 2wnhA1 PRO 276 HG3 -0.18 0.06 0.06 -0.04 2.03 1.93 2wnhA1 PRO 276 HD2 -0.06 0.04 0.16 -0.04 3.68 3.78 2wnhA1 PRO 276 HD3 -0.31 0.16 0.19 -0.04 3.65 3.65 2wnhA1 GLU 277 H -0.03 0.10 0.14 -0.55 8.60 8.27 2wnhA1 GLU 277 HA -0.02 -0.02 0.30 -0.75 4.29 3.79 2wnhA1 GLU 277 HB2 -0.01 0.23 0.08 -0.04 2.09 2.34 2wnhA1 GLU 277 HB3 -0.02 -0.07 0.14 -0.04 1.99 2.01 2wnhA1 GLU 277 HG2 -0.02 -0.07 -0.38 -0.04 2.34 1.83 2wnhA1 GLU 277 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.16 2wnhA1 ALA 278 H -0.01 0.15 -0.26 -0.55 8.40 7.74 2wnhA1 ALA 278 HA -0.02 0.01 0.44 -0.75 4.34 4.02 2wnhA1 ALA 278 HB3 -0.00 0.07 0.02 -0.04 1.41 1.45 2wnhA1 SER 279 H -0.04 0.15 0.10 -0.55 8.46 8.13 2wnhA1 SER 279 HA -0.07 0.04 0.66 -0.75 4.49 4.36 2wnhA1 SER 279 HB2 -0.07 -0.02 0.14 -0.04 3.95 3.96 2wnhA1 SER 279 HB3 -0.09 -0.07 -0.01 -0.04 3.93 3.71 2wnhA1 PRO 280 HA -0.12 -0.01 0.29 -0.51 4.44 4.10 2wnhA1 PRO 280 HB2 -0.14 0.13 -0.18 -0.04 2.28 2.05 2wnhA1 PRO 280 HB3 -0.30 -0.04 0.01 -0.04 2.02 1.65 2wnhA1 PRO 280 HG2 -0.11 0.08 -0.13 -0.04 2.03 1.83 2wnhA1 PRO 280 HG3 -0.59 -0.00 -0.06 -0.04 2.03 1.34 2wnhA1 PRO 280 HD2 -0.12 0.16 0.09 -0.04 3.68 3.77 2wnhA1 PRO 280 HD3 -0.31 -0.05 0.18 -0.04 3.65 3.43 2wnhA1 ASN 281 H -0.06 0.04 0.06 -0.55 8.53 8.02 2wnhA1 ASN 281 HA -0.03 0.22 0.71 -0.75 4.76 4.92 2wnhA1 ASN 281 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 2wnhA1 ASN 281 HB3 -0.03 -0.10 0.21 -0.04 2.79 2.82 2wnhA1 ASN 281 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.96 2wnhA1 ASN 281 HD22 -0.02 -0.07 0.04 -0.04 7.74 7.64 2wnhA1 VAL 282 H -0.00 0.46 0.04 -0.55 8.24 8.19 2wnhA1 VAL 282 HA 0.02 0.32 0.66 -0.75 4.13 4.38 2wnhA1 VAL 282 HB 0.07 -0.07 -0.44 -0.04 2.12 1.64 2wnhA1 VAL 282 HG13 0.03 -0.01 -0.46 -0.04 0.97 0.49 2wnhA1 VAL 282 HG23 0.07 0.01 -0.35 -0.04 0.95 0.63 2wnhA1 ARG 283 H 0.07 0.36 0.13 -0.55 8.46 8.47 2wnhA1 ARG 283 HA -0.00 0.15 0.61 -0.75 4.34 4.35 2wnhA1 ARG 283 HB2 0.09 0.08 0.20 -0.04 1.90 2.23 2wnhA1 ARG 283 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 2wnhA1 ARG 283 HG2 0.03 0.08 0.15 -0.04 1.67 1.88 2wnhA1 ARG 283 HG3 0.02 0.15 0.15 -0.04 1.67 1.95 2wnhA1 ARG 283 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 2wnhA1 ARG 283 HD3 -0.01 -0.14 0.02 -0.04 3.22 3.06 2wnhA1 TRP 284 H 0.21 0.23 -0.03 -0.55 7.97 7.83 2wnhA1 TRP 284 HA -0.07 0.23 0.92 -0.75 4.62 4.94 2wnhA1 TRP 284 HB2 -0.08 0.02 -0.19 -0.04 3.23 2.94 2wnhA1 TRP 284 HB3 0.05 0.00 0.13 -0.04 3.23 3.37 2wnhA1 TRP 284 HD1 -0.01 0.20 -0.21 -0.04 7.22 7.16 2wnhA1 TRP 284 HE1 0.06 -0.04 -0.19 -0.04 10.20 9.99 2wnhA1 TRP 284 HE3 0.25 0.04 -0.13 -0.04 7.59 7.70 2wnhA1 TRP 284 HZ2 0.09 -0.03 -0.14 -0.04 7.44 7.32 2wnhA1 TRP 284 HZ3 -0.12 0.03 -0.13 -0.04 7.13 6.88 2wnhA1 TRP 284 HH2 -0.00 0.01 -0.12 -0.04 7.19 7.04 2wnhA1 LEU 285 H 0.29 0.85 0.33 -0.55 8.37 9.29 2wnhA1 LEU 285 HA 0.08 0.15 0.98 -0.75 4.35 4.81 2wnhA1 LEU 285 HB2 0.09 0.08 0.04 -0.04 1.64 1.81 2wnhA1 LEU 285 HB3 0.12 -0.01 0.25 -0.04 1.64 1.96 2wnhA1 LEU 285 HG 0.11 -0.07 -0.28 -0.04 1.64 1.36 2wnhA1 LEU 285 HD13 0.17 0.04 -0.01 -0.04 0.93 1.09 2wnhA1 LEU 285 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 2wnhA1 LEU 286 H -0.09 0.69 0.29 -0.55 8.37 8.71 2wnhA1 LEU 286 HA 0.06 0.18 0.97 -0.75 4.35 4.80 2wnhA1 LEU 286 HB2 -0.79 0.02 -0.17 -0.04 1.64 0.65 2wnhA1 LEU 286 HB3 -0.40 -0.02 0.05 -0.04 1.64 1.23 2wnhA1 LEU 286 HG -0.12 -0.07 -0.30 -0.04 1.64 1.10 2wnhA1 LEU 286 HD13 0.12 0.03 -0.10 -0.04 0.93 0.93 2wnhA1 LEU 286 HD23 -0.38 -0.01 -0.13 -0.04 0.89 0.34 2wnhA1 LEU 287 H 0.08 0.83 0.42 -0.55 8.37 9.15 2wnhA1 LEU 287 HA 0.11 0.34 1.06 -0.75 4.35 5.10 2wnhA1 LEU 287 HB2 0.15 -0.04 0.21 -0.04 1.64 1.93 2wnhA1 LEU 287 HB3 0.34 -0.08 0.06 -0.04 1.64 1.92 2wnhA1 LEU 287 HG 0.12 0.05 -0.18 -0.04 1.64 1.59 2wnhA1 LEU 287 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 2wnhA1 LEU 287 HD23 0.17 0.01 -0.12 -0.04 0.89 0.91 2wnhA1 VAL 288 H -0.08 0.56 0.38 -0.55 8.24 8.55 2wnhA1 VAL 288 HA -0.12 0.26 1.01 -0.75 4.13 4.53 2wnhA1 VAL 288 HB -0.12 -0.06 0.13 -0.04 2.12 2.03 2wnhA1 VAL 288 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.65 2wnhA1 VAL 288 HG23 -0.07 0.02 -0.29 -0.04 0.95 0.57 2wnhA1 ALA 289 H -0.23 0.81 0.19 -0.55 8.40 8.62 2wnhA1 ALA 289 HA -0.67 0.02 0.73 -0.75 4.34 3.66 2wnhA1 ALA 289 HB3 -0.71 0.02 0.04 -0.04 1.41 0.73 2wnhA1 HIS 290 H 0.01 0.18 0.22 -0.55 8.41 8.27 2wnhA1 HIS 290 HA -0.00 0.21 0.88 -0.75 4.63 4.96 2wnhA1 HIS 290 HB2 0.05 -0.05 0.11 -0.04 3.26 3.34 2wnhA1 HIS 290 HB3 0.09 -0.02 0.15 -0.04 3.20 3.38 2wnhA1 HIS 290 HD2 -0.02 0.05 0.07 -0.04 6.97 7.02 2wnhA1 HIS 290 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 2wnhA1 ASP 291 H 0.09 0.20 0.21 -0.55 8.40 8.35 2wnhA1 ASP 291 HA 0.10 0.16 0.47 -0.75 4.63 4.60 2wnhA1 ASP 291 HB2 0.21 0.06 0.06 -0.04 2.71 2.99 2wnhA1 ASP 291 HB3 0.06 0.18 0.14 -0.04 2.70 3.04 2wnhA1 THR 292 H 0.14 0.03 -0.14 -0.55 8.28 7.77 2wnhA1 THR 292 HA 0.07 0.09 0.41 -0.75 4.39 4.21 2wnhA1 THR 292 HB -0.04 0.00 0.09 -0.04 4.32 4.33 2wnhA1 THR 292 HG23 0.04 -0.01 0.07 -0.04 1.22 1.28 2wnhA1 ASN 293 H 0.15 0.01 -0.26 -0.55 8.53 7.89 2wnhA1 ASN 293 HA 0.11 0.14 0.49 -0.75 4.76 4.75 2wnhA1 ASN 293 HB2 0.15 0.03 0.15 -0.04 2.88 3.17 2wnhA1 ASN 293 HB3 0.21 0.11 0.07 -0.04 2.79 3.14 2wnhA1 ASN 293 HD21 0.23 0.31 0.27 -0.04 7.03 7.79 2wnhA1 ASN 293 HD22 0.18 0.13 0.18 -0.04 7.74 8.19 2wnhA1 ILE 294 H 0.12 0.35 -0.08 -0.55 8.25 8.09 2wnhA1 ILE 294 HA 0.14 0.06 0.42 -0.75 4.18 4.05 2wnhA1 ILE 294 HB 0.15 0.01 0.09 -0.04 1.89 2.09 2wnhA1 ILE 294 HG12 0.14 0.05 -0.09 -0.04 1.49 1.55 2wnhA1 ILE 294 HG13 0.10 -0.06 -0.14 -0.04 1.21 1.06 2wnhA1 ILE 294 HG23 0.26 0.01 -0.18 -0.04 0.93 0.98 2wnhA1 ILE 294 HD13 0.12 -0.02 -0.29 -0.04 0.88 0.65 2wnhA1 ALA 295 H 0.14 0.56 -0.17 -0.55 8.40 8.38 2wnhA1 ALA 295 HA 0.02 0.06 0.31 -0.75 4.34 3.98 2wnhA1 ALA 295 HB3 0.21 -0.01 0.01 -0.04 1.41 1.59 2wnhA1 MET 296 H 0.07 0.43 -0.15 -0.55 8.47 8.27 2wnhA1 MET 296 HA 0.01 0.14 0.46 -0.75 4.52 4.37 2wnhA1 MET 296 HB2 0.04 0.05 0.17 -0.04 2.15 2.36 2wnhA1 MET 296 HB3 0.00 -0.03 0.11 -0.04 2.03 2.08 2wnhA1 MET 296 HG2 -0.01 0.21 0.09 -0.04 2.63 2.88 2wnhA1 MET 296 HG3 0.02 0.17 0.15 -0.04 2.56 2.86 2wnhA1 MET 296 HE3 0.04 -0.01 -0.15 -0.04 2.10 1.94 2wnhA1 VAL 297 H 0.07 0.49 -0.15 -0.55 8.24 8.11 2wnhA1 VAL 297 HA 0.04 0.02 0.35 -0.75 4.13 3.79 2wnhA1 VAL 297 HB 0.10 0.07 0.16 -0.04 2.12 2.42 2wnhA1 VAL 297 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 2wnhA1 VAL 297 HG23 0.07 0.00 0.01 -0.04 0.95 0.99 2wnhA1 ARG 298 H 0.10 0.63 -0.04 -0.55 8.46 8.60 2wnhA1 ARG 298 HA 0.18 -0.00 0.36 -0.75 4.34 4.12 2wnhA1 ARG 298 HB2 0.01 0.23 0.08 -0.04 1.90 2.17 2wnhA1 ARG 298 HB3 0.32 -0.08 0.05 -0.04 1.80 2.04 2wnhA1 ARG 298 HG2 -0.10 -0.11 -0.07 -0.04 1.67 1.35 2wnhA1 ARG 298 HG3 -0.02 0.14 0.19 -0.04 1.67 1.95 2wnhA1 ARG 298 HD2 -0.20 0.04 -0.26 -0.04 3.22 2.75 2wnhA1 ARG 298 HD3 -0.70 0.00 0.03 -0.04 3.22 2.51 2wnhA1 THR 299 H 0.01 0.45 -0.33 -0.55 8.28 7.85 2wnhA1 THR 299 HA -0.01 -0.01 0.49 -0.75 4.39 4.10 2wnhA1 THR 299 HB -0.00 0.14 0.17 -0.04 4.32 4.58 2wnhA1 THR 299 HG23 -0.00 -0.03 -0.20 -0.04 1.22 0.95 2wnhA1 LEU 300 H 0.02 0.59 -0.07 -0.55 8.37 8.36 2wnhA1 LEU 300 HA 0.01 -0.02 0.43 -0.75 4.35 4.02 2wnhA1 LEU 300 HB2 0.00 0.12 0.07 -0.04 1.64 1.79 2wnhA1 LEU 300 HB3 -0.01 -0.07 -0.09 -0.04 1.64 1.43 2wnhA1 LEU 300 HG -0.00 0.23 -0.06 -0.04 1.64 1.77 2wnhA1 LEU 300 HD13 -0.01 -0.00 -0.26 -0.04 0.93 0.61 2wnhA1 LEU 300 HD23 -0.01 -0.03 -0.31 -0.04 0.89 0.50 2wnhA1 MET 301 H 0.04 0.43 -0.23 -0.55 8.47 8.16 2wnhA1 MET 301 HA -0.05 0.19 0.56 -0.75 4.52 4.46 2wnhA1 MET 301 HB2 0.12 0.04 0.09 -0.04 2.15 2.36 2wnhA1 MET 301 HB3 -0.17 -0.09 0.04 -0.04 2.03 1.77 2wnhA1 MET 301 HG2 -0.16 -0.01 -0.00 -0.04 2.63 2.42 2wnhA1 MET 301 HG3 -0.01 0.17 -0.00 -0.04 2.56 2.68 2wnhA1 MET 301 HE3 -0.29 -0.01 -0.08 -0.04 2.10 1.68 2wnhA1 ASN 302 H 0.07 0.37 -0.64 -0.55 8.53 7.79 2wnhA1 ASN 302 HA 0.09 0.01 0.29 -0.75 4.76 4.39 2wnhA1 ASN 302 HB2 0.10 0.02 -0.03 -0.04 2.88 2.93 2wnhA1 ASN 302 HB3 0.20 0.09 0.27 -0.04 2.79 3.31 2wnhA1 ASN 302 HD21 0.08 -0.09 0.04 -0.04 7.03 7.02 2wnhA1 ASN 302 HD22 0.12 0.02 0.06 -0.04 7.74 7.91 2wnhA1 PHE 303 H 0.20 0.67 -0.01 -0.55 8.34 8.65 2wnhA1 PHE 303 HA 0.28 0.09 0.75 -0.75 4.62 4.99 2wnhA1 PHE 303 HB2 0.19 0.09 -0.19 -0.04 3.15 3.20 2wnhA1 PHE 303 HB3 0.14 -0.03 0.03 -0.04 3.06 3.17 2wnhA1 PHE 303 HD2 0.36 -0.01 -0.03 -0.04 7.28 7.56 2wnhA1 PHE 303 HE2 0.31 0.01 -0.31 -0.04 7.38 7.35 2wnhA1 PHE 303 HZ 0.34 0.12 -0.19 -0.04 7.32 7.54 2wnhA1 SER 304 H 0.07 0.21 0.10 -0.55 8.46 8.30 2wnhA1 SER 304 HA -1.13 0.17 0.40 -0.75 4.49 3.18 2wnhA1 SER 304 HB2 -0.34 0.09 -0.16 -0.04 3.95 3.50 2wnhA1 SER 304 HB3 -0.26 -0.01 -0.04 -0.04 3.93 3.58 2wnhA1 TRP 305 H -0.83 0.19 0.20 -0.55 7.97 6.98 2wnhA1 TRP 305 HA -0.05 0.17 0.61 -0.75 4.62 4.61 2wnhA1 TRP 305 HB2 0.01 -0.02 -0.10 -0.04 3.23 3.08 2wnhA1 TRP 305 HB3 -0.19 0.17 -0.25 -0.04 3.23 2.93 2wnhA1 TRP 305 HD1 -0.07 -0.10 -0.38 -0.04 7.22 6.64 2wnhA1 TRP 305 HE1 -0.50 0.58 -0.35 -0.04 10.20 9.88 2wnhA1 TRP 305 HE3 -1.35 0.11 -0.48 -0.04 7.59 5.83 2wnhA1 TRP 305 HZ2 -1.15 0.03 -0.24 -0.04 7.44 6.04 2wnhA1 TRP 305 HZ3 -0.53 0.05 -0.20 -0.04 7.13 6.41 2wnhA1 TRP 305 HH2 -0.47 -0.00 -0.14 -0.04 7.19 6.53 2wnhA1 GLN 306 H 0.26 0.32 0.02 -0.55 8.47 8.51 2wnhA1 GLN 306 HA 0.20 0.08 0.32 -0.75 4.36 4.21 2wnhA1 GLN 306 HB2 0.05 -0.00 -0.09 -0.04 2.15 2.06 2wnhA1 GLN 306 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 2wnhA1 GLN 306 HG2 0.11 0.15 -0.18 -0.04 2.40 2.44 2wnhA1 GLN 306 HG3 0.05 -0.08 -0.06 -0.04 2.39 2.26 2wnhA1 GLN 306 HE21 0.07 -0.18 -0.27 -0.04 6.97 6.54 2wnhA1 GLN 306 HE22 0.11 0.47 -0.11 -0.04 7.69 8.11 2wnhA1 LEU 307 H 0.31 0.19 -0.07 -0.55 8.37 8.25 2wnhA1 LEU 307 HA 0.17 0.23 0.71 -0.75 4.35 4.71 2wnhA1 LEU 307 HB2 0.38 -0.02 -0.12 -0.04 1.64 1.84 2wnhA1 LEU 307 HB3 0.23 0.05 -0.09 -0.04 1.64 1.79 2wnhA1 LEU 307 HG 0.28 -0.10 -0.31 -0.04 1.64 1.47 2wnhA1 LEU 307 HD13 0.04 0.03 -0.29 -0.04 0.93 0.67 2wnhA1 LEU 307 HD23 0.13 0.01 -0.38 -0.04 0.89 0.61 2wnhA1 PRO 308 HA 0.04 -0.00 0.38 -0.51 4.44 4.34 2wnhA1 PRO 308 HB2 0.03 -0.02 0.09 -0.04 2.28 2.35 2wnhA1 PRO 308 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2wnhA1 PRO 308 HG2 0.04 0.08 0.10 -0.04 2.03 2.21 2wnhA1 PRO 308 HG3 0.04 0.06 0.10 -0.04 2.03 2.20 2wnhA1 PRO 308 HD2 0.11 0.09 0.16 -0.04 3.68 4.00 2wnhA1 PRO 308 HD3 0.09 0.21 0.22 -0.04 3.65 4.14 2wnhA1 GLY 309 H -0.03 0.15 0.17 -0.55 8.43 8.17 2wnhA1 GLY 309 HA2 -0.14 -0.03 0.35 -0.51 4.01 3.68 2wnhA1 GLY 309 HA3 -0.29 -0.01 0.50 -0.51 4.01 3.69 2wnhA1 TYR 310 H 0.08 0.61 -0.22 -0.55 8.29 8.21 2wnhA1 TYR 310 HA 0.04 0.11 0.95 -0.75 4.56 4.90 2wnhA1 TYR 310 HB2 0.12 0.02 -0.06 -0.04 3.06 3.10 2wnhA1 TYR 310 HB3 0.10 0.01 -0.01 -0.04 2.98 3.05 2wnhA1 TYR 310 HD2 0.08 -0.03 -0.17 -0.04 7.15 6.99 2wnhA1 TYR 310 HE2 0.07 0.01 -0.16 -0.04 6.85 6.73 2wnhA1 SER 311 H 0.17 0.07 0.08 -0.55 8.46 8.23 2wnhA1 SER 311 HA 0.06 0.17 0.74 -0.75 4.49 4.71 2wnhA1 SER 311 HB2 0.05 0.00 -0.09 -0.04 3.95 3.87 2wnhA1 SER 311 HB3 0.02 0.00 0.02 -0.04 3.93 3.92 2wnhA1 ARG 312 H -0.01 0.10 0.11 -0.55 8.46 8.11 2wnhA1 ARG 312 HA -0.08 0.17 0.46 -0.75 4.34 4.14 2wnhA1 ARG 312 HB2 -0.06 0.01 0.11 -0.04 1.90 1.92 2wnhA1 ARG 312 HB3 -0.07 -0.06 0.13 -0.04 1.80 1.76 2wnhA1 ARG 312 HG2 -0.21 -0.00 -0.31 -0.04 1.67 1.10 2wnhA1 ARG 312 HG3 -0.23 0.04 -0.01 -0.04 1.67 1.43 2wnhA1 ARG 312 HD2 -0.12 0.03 -0.08 -0.04 3.22 3.02 2wnhA1 ARG 312 HD3 -0.07 -0.00 -0.04 -0.04 3.22 3.06 2wnhA1 GLY 313 H -0.48 0.69 0.33 -0.55 8.43 8.42 2wnhA1 GLY 313 HA2 -1.81 -0.02 0.31 -0.51 4.01 1.98 2wnhA1 GLY 313 HA3 -0.71 0.03 0.31 -0.51 4.01 3.13 2wnhA1 ASN 314 H -0.06 0.39 -0.45 -0.55 8.53 7.86 2wnhA1 ASN 314 HA -0.19 -0.04 0.26 -0.75 4.76 4.03 2wnhA1 ASN 314 HB2 0.03 -0.03 -0.04 -0.04 2.88 2.80 2wnhA1 ASN 314 HB3 0.04 0.00 -0.04 -0.04 2.79 2.74 2wnhA1 ASN 314 HD21 0.05 0.00 -0.09 -0.04 7.03 6.96 2wnhA1 ASN 314 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 2wnhA1 ILE 315 H -0.13 0.07 0.01 -0.55 8.25 7.66 2wnhA1 ILE 315 HA 0.26 0.24 0.76 -0.75 4.18 4.69 2wnhA1 ILE 315 HB -0.00 -0.14 0.17 -0.04 1.89 1.87 2wnhA1 ILE 315 HG12 0.16 0.05 -0.18 -0.04 1.49 1.49 2wnhA1 ILE 315 HG13 -0.04 0.21 -0.32 -0.04 1.21 1.01 2wnhA1 ILE 315 HG23 0.17 0.00 -0.09 -0.04 0.93 0.97 2wnhA1 ILE 315 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.79 2wnhA1 PRO 316 HA -0.01 0.05 0.43 -0.51 4.44 4.40 2wnhA1 PRO 316 HB2 -0.08 0.04 -0.07 -0.04 2.28 2.13 2wnhA1 PRO 316 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 2wnhA1 PRO 316 HG2 -0.60 0.07 -0.09 -0.04 2.03 1.37 2wnhA1 PRO 316 HG3 -1.01 -0.04 -0.14 -0.04 2.03 0.80 2wnhA1 PRO 316 HD2 0.09 0.10 0.06 -0.04 3.68 3.88 2wnhA1 PRO 316 HD3 -0.00 0.35 -0.29 -0.04 3.65 3.67 2wnhA1 PRO 317 HA -0.04 0.20 0.51 -0.51 4.44 4.60 2wnhA1 PRO 317 HB2 0.09 -0.09 -0.08 -0.04 2.28 2.16 2wnhA1 PRO 317 HB3 0.11 0.02 -0.11 -0.04 2.02 2.00 2wnhA1 PRO 317 HG2 0.12 0.06 0.06 -0.04 2.03 2.24 2wnhA1 PRO 317 HG3 0.16 0.02 0.03 -0.04 2.03 2.20 2wnhA1 PRO 317 HD2 0.11 0.08 0.17 -0.04 3.68 4.00 2wnhA1 PRO 317 HD3 0.10 0.10 0.12 -0.04 3.65 3.94 2wnhA1 GLY 318 H -0.06 0.48 -0.12 -0.55 8.43 8.19 2wnhA1 GLY 318 HA2 -0.04 0.12 0.18 -0.51 4.01 3.76 2wnhA1 GLY 318 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.72 2wnhA1 SER 319 H -0.06 0.28 -0.48 -0.55 8.46 7.66 2wnhA1 SER 319 HA -0.23 0.12 0.63 -0.75 4.49 4.26 2wnhA1 SER 319 HB2 -0.60 0.15 0.19 -0.04 3.95 3.65 2wnhA1 SER 319 HB3 -0.14 -0.11 0.05 -0.04 3.93 3.69 2wnhA1 SER 320 H -0.62 0.57 0.36 -0.55 8.46 8.22 2wnhA1 SER 320 HA -0.02 0.12 0.76 -0.75 4.49 4.60 2wnhA1 SER 320 HB2 -0.01 0.04 -0.25 -0.04 3.95 3.69 2wnhA1 SER 320 HB3 -0.05 0.05 -0.34 -0.04 3.93 3.55 2wnhA1 LEU 321 H 0.07 0.59 0.35 -0.55 8.37 8.83 2wnhA1 LEU 321 HA 0.06 0.23 1.02 -0.75 4.35 4.91 2wnhA1 LEU 321 HB2 0.14 -0.01 0.24 -0.04 1.64 1.98 2wnhA1 LEU 321 HB3 0.09 0.02 -0.02 -0.04 1.64 1.69 2wnhA1 LEU 321 HG 0.30 -0.05 -0.02 -0.04 1.64 1.82 2wnhA1 LEU 321 HD13 0.20 -0.01 -0.04 -0.04 0.93 1.04 2wnhA1 LEU 321 HD23 0.41 0.03 -0.07 -0.04 0.89 1.21 2wnhA1 VAL 322 H -0.25 0.72 0.40 -0.55 8.24 8.55 2wnhA1 VAL 322 HA -0.11 0.26 1.10 -0.75 4.13 4.62 2wnhA1 VAL 322 HB -1.45 -0.06 0.01 -0.04 2.12 0.58 2wnhA1 VAL 322 HG13 -0.11 -0.00 -0.23 -0.04 0.97 0.59 2wnhA1 VAL 322 HG23 -0.14 -0.01 -0.32 -0.04 0.95 0.43 2wnhA1 LEU 323 H -0.04 0.81 0.41 -0.55 8.37 9.01 2wnhA1 LEU 323 HA -0.02 0.27 1.01 -0.75 4.35 4.85 2wnhA1 LEU 323 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 2wnhA1 LEU 323 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 2wnhA1 LEU 323 HG -0.02 -0.01 -0.11 -0.04 1.64 1.45 2wnhA1 LEU 323 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 2wnhA1 LEU 323 HD23 -0.11 0.02 -0.09 -0.04 0.89 0.67 2wnhA1 GLU 324 H 0.15 0.63 0.37 -0.55 8.60 9.20 2wnhA1 GLU 324 HA -0.02 0.36 1.14 -0.75 4.29 5.02 2wnhA1 GLU 324 HB2 0.44 -0.07 0.13 -0.04 2.09 2.55 2wnhA1 GLU 324 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.90 2wnhA1 GLU 324 HG2 0.03 0.07 -0.03 -0.04 2.34 2.36 2wnhA1 GLU 324 HG3 0.20 -0.06 -0.32 -0.04 2.34 2.12 2wnhA1 ARG 325 H -0.06 0.67 0.40 -0.55 8.46 8.91 2wnhA1 ARG 325 HA 0.29 0.23 1.12 -0.75 4.34 5.23 2wnhA1 ARG 325 HB2 0.20 0.13 0.12 -0.04 1.90 2.31 2wnhA1 ARG 325 HB3 -0.03 -0.04 0.23 -0.04 1.80 1.92 2wnhA1 ARG 325 HG2 -0.07 -0.08 -0.22 -0.04 1.67 1.26 2wnhA1 ARG 325 HG3 -0.16 -0.02 0.07 -0.04 1.67 1.52 2wnhA1 ARG 325 HD2 -0.68 -0.12 -0.00 -0.04 3.22 2.37 2wnhA1 ARG 325 HD3 -0.30 0.34 0.07 -0.04 3.22 3.29 2wnhA1 TRP 326 H 0.44 0.70 0.39 -0.55 7.97 8.95 2wnhA1 TRP 326 HA 0.11 0.21 1.00 -0.75 4.62 5.19 2wnhA1 TRP 326 HB2 0.10 -0.04 -0.03 -0.04 3.23 3.21 2wnhA1 TRP 326 HB3 0.14 -0.04 -0.15 -0.04 3.23 3.13 2wnhA1 TRP 326 HD1 0.05 0.08 -0.29 -0.04 7.22 7.01 2wnhA1 TRP 326 HE1 0.05 0.03 -0.13 -0.04 10.20 10.10 2wnhA1 TRP 326 HE3 0.19 -0.03 -0.37 -0.04 7.59 7.33 2wnhA1 TRP 326 HZ2 0.04 0.05 -0.07 -0.04 7.44 7.42 2wnhA1 TRP 326 HZ3 0.12 0.07 -0.27 -0.04 7.13 7.00 2wnhA1 TRP 326 HH2 0.01 0.04 -0.05 -0.04 7.19 7.14 2wnhA1 ARG 327 H 0.41 0.77 0.37 -0.55 8.46 9.46 2wnhA1 ARG 327 HA 0.37 0.26 0.98 -0.75 4.34 5.20 2wnhA1 ARG 327 HB2 0.10 0.02 -0.07 -0.04 1.90 1.91 2wnhA1 ARG 327 HB3 0.14 0.02 0.07 -0.04 1.80 2.00 2wnhA1 ARG 327 HG2 0.11 -0.10 -0.62 -0.04 1.67 1.03 2wnhA1 ARG 327 HG3 0.10 0.11 -0.23 -0.04 1.67 1.61 2wnhA1 ARG 327 HD2 0.04 -0.03 -0.13 -0.04 3.22 3.06 2wnhA1 ARG 327 HD3 0.02 0.03 -0.07 -0.04 3.22 3.16 2wnhA1 ASP 328 H 0.36 0.70 0.15 -0.55 8.40 9.06 2wnhA1 ASP 328 HA -0.23 0.10 0.72 -0.75 4.63 4.47 2wnhA1 ASP 328 HB2 -0.82 0.08 0.06 -0.04 2.71 1.99 2wnhA1 ASP 328 HB3 0.03 0.03 0.22 -0.04 2.70 2.94 2wnhA1 ALA 329 H -0.05 0.81 0.21 -0.55 8.40 8.83 2wnhA1 ALA 329 HA 0.01 0.10 0.24 -0.75 4.34 3.94 2wnhA1 ALA 329 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2wnhA1 LYS 330 H -0.13 -0.11 -0.28 -0.55 8.42 7.36 2wnhA1 LYS 330 HA -0.05 0.16 0.56 -0.75 4.32 4.24 2wnhA1 LYS 330 HB2 -0.15 -0.06 0.01 -0.04 1.87 1.63 2wnhA1 LYS 330 HB3 -0.08 0.07 -0.09 -0.04 1.79 1.65 2wnhA1 LYS 330 HG2 -0.06 0.05 -0.08 -0.04 1.46 1.32 2wnhA1 LYS 330 HG3 -0.10 -0.07 -0.16 -0.04 1.46 1.09 2wnhA1 LYS 330 HD2 -0.15 -0.13 -0.68 -0.04 1.69 0.69 2wnhA1 LYS 330 HD3 -0.09 0.06 -0.26 -0.04 1.68 1.34 2wnhA1 LYS 330 HE2 -0.07 -0.02 -0.11 -0.04 2.99 2.75 2wnhA1 LYS 330 HE3 -0.05 0.00 -0.09 -0.04 2.99 2.81 2wnhA1 SER 331 H -0.08 -0.00 -0.02 -0.55 8.46 7.81 2wnhA1 SER 331 HA -0.02 0.17 0.64 -0.75 4.49 4.53 2wnhA1 SER 331 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2wnhA1 SER 331 HB3 -0.03 0.04 0.10 -0.04 3.93 4.00 2wnhA1 GLY 332 H -0.00 0.47 -0.06 -0.55 8.43 8.29 2wnhA1 GLY 332 HA2 0.03 0.06 0.26 -0.51 4.01 3.84 2wnhA1 GLY 332 HA3 0.01 0.09 0.53 -0.51 4.01 4.14 2wnhA1 GLU 333 H 0.08 -0.06 -0.23 -0.55 8.60 7.84 2wnhA1 GLU 333 HA 0.02 0.08 0.48 -0.75 4.29 4.12 2wnhA1 GLU 333 HB2 0.27 -0.09 0.06 -0.04 2.09 2.30 2wnhA1 GLU 333 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 2wnhA1 GLU 333 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 2wnhA1 GLU 333 HG3 0.06 0.05 -0.06 -0.04 2.34 2.34 2wnhA1 ARG 334 H -0.07 0.10 0.27 -0.55 8.46 8.21 2wnhA1 ARG 334 HA 0.23 0.34 1.16 -0.75 4.34 5.31 2wnhA1 ARG 334 HB2 -0.09 0.00 0.18 -0.04 1.90 1.95 2wnhA1 ARG 334 HB3 -0.16 0.00 0.02 -0.04 1.80 1.62 2wnhA1 ARG 334 HG2 -0.03 0.12 -0.02 -0.04 1.67 1.70 2wnhA1 ARG 334 HG3 -0.01 0.00 -0.10 -0.04 1.67 1.52 2wnhA1 ARG 334 HD2 -0.18 -0.05 0.02 -0.04 3.22 2.96 2wnhA1 ARG 334 HD3 -0.49 0.01 -0.00 -0.04 3.22 2.70 2wnhA1 TYR 335 H 0.40 0.74 0.42 -0.55 8.29 9.30 2wnhA1 TYR 335 HA 0.28 0.14 0.86 -0.75 4.56 5.08 2wnhA1 TYR 335 HB2 0.20 -0.02 -0.11 -0.04 3.06 3.09 2wnhA1 TYR 335 HB3 0.10 -0.04 -0.17 -0.04 2.98 2.83 2wnhA1 TYR 335 HD2 0.31 0.00 -0.54 -0.04 7.15 6.88 2wnhA1 TYR 335 HE2 0.23 0.02 -0.16 -0.04 6.85 6.90 2wnhA1 LEU 336 H 0.33 0.73 0.35 -0.55 8.37 9.24 2wnhA1 LEU 336 HA 0.38 0.39 1.16 -0.75 4.35 5.52 2wnhA1 LEU 336 HB2 0.05 -0.04 0.03 -0.04 1.64 1.63 2wnhA1 LEU 336 HB3 0.12 -0.06 0.09 -0.04 1.64 1.75 2wnhA1 LEU 336 HG 0.07 0.04 -0.22 -0.04 1.64 1.49 2wnhA1 LEU 336 HD13 0.12 0.06 -0.07 -0.04 0.93 1.00 2wnhA1 LEU 336 HD23 -0.22 -0.02 -0.14 -0.04 0.89 0.47 2wnhA1 ARG 337 H 0.33 0.70 0.41 -0.55 8.46 9.34 2wnhA1 ARG 337 HA 0.20 0.28 0.98 -0.75 4.34 5.05 2wnhA1 ARG 337 HB2 0.14 -0.04 -0.07 -0.04 1.90 1.88 2wnhA1 ARG 337 HB3 0.46 -0.06 0.11 -0.04 1.80 2.27 2wnhA1 ARG 337 HG2 0.44 -0.04 -0.23 -0.04 1.67 1.80 2wnhA1 ARG 337 HG3 0.13 0.15 0.10 -0.04 1.67 2.02 2wnhA1 ARG 337 HD2 -0.12 0.01 -0.14 -0.04 3.22 2.92 2wnhA1 ARG 337 HD3 0.35 -0.03 -0.08 -0.04 3.22 3.42 2wnhA1 VAL 338 H 0.24 0.30 0.23 -0.55 8.24 8.46 2wnhA1 VAL 338 HA 0.01 0.41 1.15 -0.75 4.13 4.95 2wnhA1 VAL 338 HB 0.08 -0.07 0.14 -0.04 2.12 2.23 2wnhA1 VAL 338 HG13 -0.34 0.01 -0.07 -0.04 0.97 0.54 2wnhA1 VAL 338 HG23 -0.19 -0.00 -0.23 -0.04 0.95 0.50 2wnhA1 TYR 339 H -0.15 0.60 0.41 -0.55 8.29 8.60 2wnhA1 TYR 339 HA 0.28 0.14 0.79 -0.75 4.56 5.01 2wnhA1 TYR 339 HB2 0.10 0.06 0.03 -0.04 3.06 3.21 2wnhA1 TYR 339 HB3 0.10 -0.00 -0.12 -0.04 2.98 2.92 2wnhA1 TYR 339 HD2 0.02 -0.01 -0.40 -0.04 7.15 6.72 2wnhA1 TYR 339 HE2 0.05 0.01 -0.19 -0.04 6.85 6.68 2wnhA1 PHE 340 H 0.40 0.56 0.38 -0.55 8.34 9.13 2wnhA1 PHE 340 HA -0.23 0.31 1.04 -0.75 4.62 4.98 2wnhA1 PHE 340 HB2 -0.91 -0.00 -0.04 -0.04 3.15 2.16 2wnhA1 PHE 340 HB3 -0.98 -0.06 0.05 -0.04 3.06 2.02 2wnhA1 PHE 340 HD2 -0.94 -0.06 -0.27 -0.04 7.28 5.96 2wnhA1 PHE 340 HE2 -0.30 -0.05 -0.20 -0.04 7.38 6.79 2wnhA1 PHE 340 HZ -0.16 -0.10 -0.02 -0.04 7.32 7.01 2wnhA1 GLN 341 H -0.99 0.62 0.36 -0.55 8.47 7.92 2wnhA1 GLN 341 HA -0.29 0.38 1.12 -0.75 4.36 4.81 2wnhA1 GLN 341 HB2 -0.12 0.02 -0.02 -0.04 2.15 1.98 2wnhA1 GLN 341 HB3 0.06 -0.04 -0.20 -0.04 2.02 1.80 2wnhA1 GLN 341 HG2 -0.22 0.09 0.04 -0.04 2.40 2.28 2wnhA1 GLN 341 HG3 -0.20 -0.03 -0.17 -0.04 2.39 1.94 2wnhA1 GLN 341 HE21 0.06 0.01 -0.15 -0.04 6.97 6.85 2wnhA1 GLN 341 HE22 -0.03 -0.01 -0.19 -0.04 7.69 7.42 2wnhA1 ALA 342 H -0.20 0.67 0.34 -0.55 8.40 8.66 2wnhA1 ALA 342 HA -0.21 0.10 0.50 -0.75 4.34 3.98 2wnhA1 ALA 342 HB3 -0.19 0.02 -0.07 -0.04 1.41 1.13 2wnhA1 GLN 343 H -0.01 0.21 0.08 -0.55 8.47 8.20 2wnhA1 GLN 343 HA 0.05 0.13 0.92 -0.75 4.36 4.70 2wnhA1 GLN 343 HB2 0.06 0.03 0.03 -0.04 2.15 2.23 2wnhA1 GLN 343 HB3 0.07 -0.03 -0.03 -0.04 2.02 1.99 2wnhA1 GLN 343 HG2 0.00 0.02 -0.04 -0.04 2.40 2.35 2wnhA1 GLN 343 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.28 2wnhA1 GLN 343 HE21 -0.01 0.61 -0.06 -0.04 6.97 7.47 2wnhA1 GLN 343 HE22 0.01 -0.06 -0.12 -0.04 7.69 7.47 2wnhA1 GLY 344 H 0.10 0.15 0.10 -0.55 8.43 8.24 2wnhA1 GLY 344 HA2 0.17 0.20 0.42 -0.51 4.01 4.28 2wnhA1 GLY 344 HA3 0.07 -0.00 0.32 -0.51 4.01 3.89 2wnhA1 LEU 345 H -0.10 0.19 0.13 -0.55 8.37 8.05 2wnhA1 LEU 345 HA 0.26 0.17 0.36 -0.75 4.35 4.39 2wnhA1 LEU 345 HB2 -0.07 -0.10 0.17 -0.04 1.64 1.60 2wnhA1 LEU 345 HB3 0.07 0.01 -0.01 -0.04 1.64 1.67 2wnhA1 LEU 345 HG -0.38 0.04 0.05 -0.04 1.64 1.31 2wnhA1 LEU 345 HD13 -0.31 0.01 0.07 -0.04 0.93 0.66 2wnhA1 LEU 345 HD23 0.18 0.01 0.02 -0.04 0.89 1.06 2wnhA1 ASP 346 H 0.15 0.07 -0.04 -0.55 8.40 8.04 2wnhA1 ASP 346 HA 0.33 0.13 0.46 -0.75 4.63 4.80 2wnhA1 ASP 346 HB2 0.12 -0.01 0.05 -0.04 2.71 2.82 2wnhA1 ASP 346 HB3 0.13 0.09 -0.03 -0.04 2.70 2.85 2wnhA1 ASP 347 H 0.10 -0.01 -0.36 -0.55 8.40 7.59 2wnhA1 ASP 347 HA 0.02 0.05 0.40 -0.75 4.63 4.35 2wnhA1 ASP 347 HB2 0.07 0.00 0.04 -0.04 2.71 2.78 2wnhA1 ASP 347 HB3 0.03 0.00 -0.07 -0.04 2.70 2.62 2wnhA1 LEU 348 H 0.14 0.49 -0.26 -0.55 8.37 8.18 2wnhA1 LEU 348 HA 0.08 0.04 0.48 -0.75 4.35 4.20 2wnhA1 LEU 348 HB2 0.21 0.05 0.15 -0.04 1.64 2.00 2wnhA1 LEU 348 HB3 0.18 0.02 0.02 -0.04 1.64 1.82 2wnhA1 LEU 348 HG 0.14 0.01 -0.10 -0.04 1.64 1.64 2wnhA1 LEU 348 HD13 0.20 -0.03 -0.07 -0.04 0.93 1.00 2wnhA1 LEU 348 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2wnhA1 ARG 349 H 0.11 0.37 -0.09 -0.55 8.46 8.30 2wnhA1 ARG 349 HA -0.09 0.19 0.30 -0.75 4.34 3.98 2wnhA1 ARG 349 HB2 -0.40 0.00 0.08 -0.04 1.90 1.55 2wnhA1 ARG 349 HB3 -0.13 -0.05 0.13 -0.04 1.80 1.71 2wnhA1 ARG 349 HG2 -0.38 -0.03 -0.09 -0.04 1.67 1.13 2wnhA1 ARG 349 HG3 -0.58 0.03 0.12 -0.04 1.67 1.20 2wnhA1 ARG 349 HD2 -2.64 0.02 0.00 -0.04 3.22 0.56 2wnhA1 ARG 349 HD3 -1.01 -0.12 -0.03 -0.04 3.22 2.02 2wnhA1 ARG 350 H 0.02 0.45 -0.34 -0.55 8.46 8.04 2wnhA1 ARG 350 HA -0.02 0.10 0.48 -0.75 4.34 4.15 2wnhA1 ARG 350 HB2 -0.01 0.03 0.04 -0.04 1.90 1.92 2wnhA1 ARG 350 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.71 2wnhA1 ARG 350 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.55 2wnhA1 ARG 350 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2wnhA1 ARG 350 HD2 0.02 -0.08 -0.04 -0.04 3.22 3.08 2wnhA1 ARG 350 HD3 0.02 -0.03 -0.13 -0.04 3.22 3.03 2wnhA1 LEU 351 H 0.01 0.42 -0.46 -0.55 8.37 7.80 2wnhA1 LEU 351 HA -0.10 0.05 0.27 -0.75 4.35 3.82 2wnhA1 LEU 351 HB2 -0.09 0.10 0.01 -0.04 1.64 1.62 2wnhA1 LEU 351 HB3 -0.12 -0.09 0.14 -0.04 1.64 1.53 2wnhA1 LEU 351 HG -0.33 0.14 -0.15 -0.04 1.64 1.26 2wnhA1 LEU 351 HD13 -0.21 -0.05 -0.03 -0.04 0.93 0.61 2wnhA1 LEU 351 HD23 -0.59 0.00 -0.02 -0.04 0.89 0.25 2wnhA1 GLN 352 H -0.04 0.43 -0.10 -0.55 8.47 8.21 2wnhA1 GLN 352 HA -0.12 0.02 0.48 -0.75 4.36 3.99 2wnhA1 GLN 352 HB2 -0.13 -0.04 0.01 -0.04 2.15 1.95 2wnhA1 GLN 352 HB3 -0.07 -0.08 0.09 -0.04 2.02 1.92 2wnhA1 GLN 352 HG2 -0.41 -0.09 -0.07 -0.04 2.40 1.79 2wnhA1 GLN 352 HG3 -0.20 0.17 -0.34 -0.04 2.39 1.99 2wnhA1 GLN 352 HE21 -0.23 -0.11 0.04 -0.04 6.97 6.63 2wnhA1 GLN 352 HE22 -0.20 0.57 0.10 -0.04 7.69 8.12 2wnhA1 THR 353 H -0.08 0.08 0.16 -0.55 8.28 7.89 2wnhA1 THR 353 HA -0.04 0.15 0.56 -0.75 4.39 4.31 2wnhA1 THR 353 HB -0.03 0.00 -0.04 -0.04 4.32 4.21 2wnhA1 THR 353 HG23 -0.03 0.02 0.04 -0.04 1.22 1.21 2wnhA1 PRO 354 HA 0.03 0.35 0.58 -0.51 4.44 4.89 2wnhA1 PRO 354 HB2 -0.04 -0.08 0.16 -0.04 2.28 2.28 2wnhA1 PRO 354 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 2wnhA1 PRO 354 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 2wnhA1 PRO 354 HG3 -0.04 -0.00 0.01 -0.04 2.03 1.96 2wnhA1 PRO 354 HD2 -0.03 0.16 -0.08 -0.04 3.68 3.69 2wnhA1 PRO 354 HD3 -0.03 0.18 0.04 -0.04 3.65 3.80 2wnhA1 ASP 355 H 0.05 0.41 -0.03 -0.55 8.40 8.29 2wnhA1 ASP 355 HA -0.01 0.19 0.49 -0.75 4.63 4.55 2wnhA1 ASP 355 HB2 0.02 -0.13 0.14 -0.04 2.71 2.71 2wnhA1 ASP 355 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 2wnhA1 ALA 356 H 0.00 0.13 0.09 -0.55 8.40 8.08 2wnhA1 ALA 356 HA -0.03 0.15 0.28 -0.75 4.34 3.98 2wnhA1 ALA 356 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 2wnhA1 GLN 357 H -0.00 -0.01 -0.23 -0.55 8.47 7.69 2wnhA1 GLN 357 HA -0.14 0.13 0.53 -0.75 4.36 4.13 2wnhA1 GLN 357 HB2 -0.17 0.01 -0.02 -0.04 2.15 1.93 2wnhA1 GLN 357 HB3 -0.25 0.01 0.07 -0.04 2.02 1.81 2wnhA1 GLN 357 HG2 -0.03 0.02 0.00 -0.04 2.40 2.34 2wnhA1 GLN 357 HG3 -0.04 0.00 -0.06 -0.04 2.39 2.25 2wnhA1 GLN 357 HE21 0.06 0.01 0.00 -0.04 6.97 7.01 2wnhA1 GLN 357 HE22 0.08 0.03 -0.01 -0.04 7.69 7.75 2wnhA1 HIS 358 H 0.06 0.12 -0.54 -0.55 8.41 7.50 2wnhA1 HIS 358 HA -0.01 0.18 0.82 -0.75 4.63 4.86 2wnhA1 HIS 358 HB2 -0.01 0.04 0.13 -0.04 3.26 3.37 2wnhA1 HIS 358 HB3 -0.00 -0.04 0.02 -0.04 3.20 3.14 2wnhA1 HIS 358 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.82 2wnhA1 HIS 358 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.61 2wnhA1 PRO 359 HA -0.03 0.12 0.09 -0.51 4.44 4.11 2wnhA1 PRO 359 HB2 -0.06 0.13 -0.02 -0.04 2.28 2.29 2wnhA1 PRO 359 HB3 -0.06 0.01 0.02 -0.04 2.02 1.95 2wnhA1 PRO 359 HG2 -0.03 -0.02 -0.04 -0.04 2.03 1.90 2wnhA1 PRO 359 HG3 -0.05 0.01 -0.00 -0.04 2.03 1.96 2wnhA1 PRO 359 HD2 -0.04 0.03 -0.03 -0.04 3.68 3.61 2wnhA1 PRO 359 HD3 -0.06 0.23 -0.41 -0.04 3.65 3.37 2wnhA1 MET 360 H -0.06 0.11 0.10 -0.55 8.47 8.07 2wnhA1 MET 360 HA -0.03 0.01 0.56 -0.75 4.52 4.31 2wnhA1 MET 360 HB2 -0.10 -0.04 -0.02 -0.04 2.15 1.94 2wnhA1 MET 360 HB3 -0.09 0.05 -0.04 -0.04 2.03 1.91 2wnhA1 MET 360 HG2 -0.08 0.03 0.07 -0.04 2.63 2.61 2wnhA1 MET 360 HG3 -0.10 0.00 -0.04 -0.04 2.56 2.39 2wnhA1 MET 360 HE3 -0.10 0.01 -0.22 -0.04 2.10 1.75 2wnhA1 LEU 361 H -0.01 0.48 0.36 -0.55 8.37 8.66 2wnhA1 LEU 361 HA 0.00 0.09 0.75 -0.75 4.35 4.44 2wnhA1 LEU 361 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 2wnhA1 LEU 361 HB3 0.08 -0.05 0.03 -0.04 1.64 1.66 2wnhA1 LEU 361 HG 0.07 0.02 0.09 -0.04 1.64 1.77 2wnhA1 LEU 361 HD13 0.19 -0.04 -0.15 -0.04 0.93 0.88 2wnhA1 LEU 361 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 2wnhA1 ARG 362 H 0.00 0.23 0.20 -0.55 8.46 8.34 2wnhA1 ARG 362 HA -0.03 0.39 1.05 -0.75 4.34 4.99 2wnhA1 ARG 362 HB2 -0.10 0.02 -0.41 -0.04 1.90 1.37 2wnhA1 ARG 362 HB3 -0.08 -0.04 -0.05 -0.04 1.80 1.59 2wnhA1 ARG 362 HG2 -0.11 -0.07 -0.22 -0.04 1.67 1.22 2wnhA1 ARG 362 HG3 0.06 0.13 -0.10 -0.04 1.67 1.72 2wnhA1 ARG 362 HD2 -1.18 -0.01 -0.17 -0.04 3.22 1.81 2wnhA1 ARG 362 HD3 -0.27 -0.00 -0.19 -0.04 3.22 2.72 2wnhA1 GLN 363 H 0.14 0.56 0.33 -0.55 8.47 8.96 2wnhA1 GLN 363 HA 0.15 0.11 0.68 -0.75 4.36 4.54 2wnhA1 GLN 363 HB2 0.21 -0.01 -0.05 -0.04 2.15 2.26 2wnhA1 GLN 363 HB3 0.32 -0.04 0.06 -0.04 2.02 2.32 2wnhA1 GLN 363 HG2 0.40 0.19 -0.09 -0.04 2.40 2.86 2wnhA1 GLN 363 HG3 0.21 -0.01 0.15 -0.04 2.39 2.69 2wnhA1 GLN 363 HE21 0.18 -0.10 0.01 -0.04 6.97 7.02 2wnhA1 GLN 363 HE22 0.29 0.14 0.04 -0.04 7.69 8.12 2wnhA1 GLU 364 H 0.18 0.13 0.18 -0.55 8.60 8.54 2wnhA1 GLU 364 HA 0.32 0.22 1.06 -0.75 4.29 5.13 2wnhA1 GLU 364 HB2 0.08 -0.08 0.10 -0.04 2.09 2.15 2wnhA1 GLU 364 HB3 0.12 0.20 0.17 -0.04 1.99 2.44 2wnhA1 GLU 364 HG2 0.08 0.08 -0.02 -0.04 2.34 2.43 2wnhA1 GLU 364 HG3 0.03 -0.09 -0.09 -0.04 2.34 2.15 2wnhA1 TRP 365 H 0.11 0.59 0.34 -0.55 7.97 8.46 2wnhA1 TRP 365 HA -0.10 0.08 0.72 -0.75 4.62 4.57 2wnhA1 TRP 365 HB2 -1.72 -0.02 0.02 -0.04 3.23 1.48 2wnhA1 TRP 365 HB3 -0.45 -0.03 0.12 -0.04 3.23 2.83 2wnhA1 TRP 365 HD1 -0.06 -0.04 -0.01 -0.04 7.22 7.08 2wnhA1 TRP 365 HE1 0.01 0.14 -0.05 -0.04 10.20 10.27 2wnhA1 TRP 365 HE3 -0.10 -0.04 -0.21 -0.04 7.59 7.20 2wnhA1 TRP 365 HZ2 -0.02 0.03 -0.12 -0.04 7.44 7.29 2wnhA1 TRP 365 HZ3 -0.03 -0.06 -0.12 -0.04 7.13 6.88 2wnhA1 TRP 365 HH2 -0.03 -0.04 -0.08 -0.04 7.19 7.00 2wnhA1 ARG 366 H -0.82 0.28 0.21 -0.55 8.46 7.58 2wnhA1 ARG 366 HA -0.85 0.08 0.27 -0.75 4.34 3.09 2wnhA1 ARG 366 HB2 -0.28 -0.03 0.10 -0.04 1.90 1.65 2wnhA1 ARG 366 HB3 -0.20 0.11 -0.06 -0.04 1.80 1.61 2wnhA1 ARG 366 HG2 -0.16 0.01 -0.13 -0.04 1.67 1.34 2wnhA1 ARG 366 HG3 -0.26 0.00 -0.22 -0.04 1.67 1.15 2wnhA1 ARG 366 HD2 -0.10 -0.01 -0.11 -0.04 3.22 2.96 2wnhA1 ARG 366 HD3 -0.08 -0.03 -0.09 -0.04 3.22 2.97 2wnhA1 GLN 367 H -0.54 0.23 0.16 -0.55 8.47 7.78 2wnhA1 GLN 367 HA -0.33 0.15 0.55 -0.75 4.36 3.97 2wnhA1 GLN 367 HB2 -0.13 0.03 0.16 -0.04 2.15 2.17 2wnhA1 GLN 367 HB3 -0.55 0.07 -0.10 -0.04 2.02 1.40 2wnhA1 GLN 367 HG2 -0.25 -0.10 -0.11 -0.04 2.40 1.90 2wnhA1 GLN 367 HG3 -0.08 0.20 -0.29 -0.04 2.39 2.17 2wnhA1 GLN 367 HE21 0.20 0.17 -0.39 -0.04 6.97 6.91 2wnhA1 GLN 367 HE22 0.21 -0.08 -0.25 -0.04 7.69 7.52 2wnhA1 PRO 368 HA -0.06 0.04 0.55 -0.51 4.44 4.46 2wnhA1 PRO 368 HB2 -0.01 0.03 0.06 -0.04 2.28 2.31 2wnhA1 PRO 368 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2wnhA1 PRO 368 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 2wnhA1 PRO 368 HG3 -0.04 0.04 0.10 -0.04 2.03 2.08 2wnhA1 PRO 368 HD2 -0.05 0.13 0.22 -0.04 3.68 3.93 2wnhA1 PRO 368 HD3 -0.09 0.14 0.18 -0.04 3.65 3.84 2wnhA1 GLY 369 H -0.02 0.17 0.19 -0.55 8.43 8.23 2wnhA1 GLY 369 HA2 0.03 -0.02 0.40 -0.51 4.01 3.91 2wnhA1 GLY 369 HA3 0.03 0.15 0.83 -0.51 4.01 4.51 2wnhA1 CYS 370 H -0.04 0.39 -0.23 -0.55 8.50 8.07 2wnhA1 CYS 370 HA 0.07 0.12 0.67 -0.75 4.58 4.68 2wnhA1 CYS 370 HB2 -0.11 -0.02 0.08 -0.04 2.97 2.87 2wnhA1 CYS 370 HB3 -0.05 0.04 -0.07 -0.04 2.97 2.84 2wnhA1 ARG 371 H -0.01 0.68 0.39 -0.55 8.46 8.97 2wnhA1 ARG 371 HA -0.03 0.13 0.90 -0.75 4.34 4.59 2wnhA1 ARG 371 HB2 -0.03 0.00 0.08 -0.04 1.90 1.92 2wnhA1 ARG 371 HB3 -0.03 0.00 -0.06 -0.04 1.80 1.67 2wnhA1 ARG 371 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 2wnhA1 ARG 371 HG3 0.04 0.12 -0.23 -0.04 1.67 1.56 2wnhA1 ARG 371 HD2 0.09 0.00 -0.02 -0.04 3.22 3.25 2wnhA1 ARG 371 HD3 0.07 0.01 -0.02 -0.04 3.22 3.24 2wnhA1 GLN 372 H -0.05 0.14 0.14 -0.55 8.47 8.15 2wnhA1 GLN 372 HA -0.11 0.08 0.71 -0.75 4.36 4.27 2wnhA1 GLN 372 HB2 -0.06 -0.02 0.09 -0.04 2.15 2.13 2wnhA1 GLN 372 HB3 -0.05 0.00 0.11 -0.04 2.02 2.04 2wnhA1 GLN 372 HG2 -0.05 -0.03 -0.04 -0.04 2.40 2.24 2wnhA1 GLN 372 HG3 -0.08 0.08 -0.16 -0.04 2.39 2.20 2wnhA1 GLN 372 HE21 -0.12 -0.13 -0.14 -0.04 6.97 6.55 2wnhA1 GLN 372 HE22 -0.13 0.32 0.05 -0.04 7.69 7.89 2wnhA1 THR 373 H -0.21 0.44 0.25 -0.55 8.28 8.21 2wnhA1 THR 373 HA -0.05 0.19 0.75 -0.75 4.39 4.53 2wnhA1 THR 373 HB -0.28 -0.10 0.11 -0.04 4.32 4.02 2wnhA1 THR 373 HG23 -0.41 0.07 -0.21 -0.04 1.22 0.63 2wnhA1 ASP 374 H 0.01 0.17 0.13 -0.55 8.40 8.16 2wnhA1 ASP 374 HA -0.08 0.13 0.46 -0.75 4.63 4.39 2wnhA1 ASP 374 HB2 0.06 0.01 0.02 -0.04 2.71 2.76 2wnhA1 ASP 374 HB3 0.01 0.00 0.12 -0.04 2.70 2.79 2wnhA1 VAL 375 H -0.59 0.01 -0.38 -0.55 8.24 6.73 2wnhA1 VAL 375 HA -0.29 0.25 0.82 -0.75 4.13 4.16 2wnhA1 VAL 375 HB -1.04 0.05 0.06 -0.04 2.12 1.15 2wnhA1 VAL 375 HG13 -0.31 -0.01 -0.16 -0.04 0.97 0.46 2wnhA1 VAL 375 HG23 -1.97 -0.02 -0.20 -0.04 0.95 -1.28 2wnhA1 GLY 376 H -0.34 0.31 -0.29 -0.55 8.43 7.56 2wnhA1 GLY 376 HA2 -0.20 0.04 0.21 -0.51 4.01 3.55 2wnhA1 GLY 376 HA3 -0.25 0.22 0.76 -0.51 4.01 4.24 2wnhA1 THR 377 H -0.12 0.15 0.12 -0.55 8.28 7.89 2wnhA1 THR 377 HA -0.14 0.19 0.73 -0.75 4.39 4.42 2wnhA1 THR 377 HB -0.02 0.02 0.19 -0.04 4.32 4.47 2wnhA1 THR 377 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.96 2wnhA1 LEU 378 H -0.19 0.62 0.34 -0.55 8.37 8.59 2wnhA1 LEU 378 HA -0.03 0.26 0.75 -0.75 4.35 4.58 2wnhA1 LEU 378 HB2 -0.59 0.04 -0.01 -0.04 1.64 1.04 2wnhA1 LEU 378 HB3 -0.41 -0.05 -0.17 -0.04 1.64 0.97 2wnhA1 LEU 378 HG -0.27 0.02 -0.31 -0.04 1.64 1.04 2wnhA1 LEU 378 HD13 -0.84 0.06 -0.60 -0.04 0.93 -0.49 2wnhA1 LEU 378 HD23 -1.57 -0.03 -0.22 -0.04 0.89 -0.97 2wnhA1 CYS 379 H 0.25 0.64 0.31 -0.55 8.50 9.15 2wnhA1 CYS 379 HA 0.20 0.18 0.92 -0.75 4.58 5.12 2wnhA1 CYS 379 HB2 0.31 0.05 0.15 -0.04 2.97 3.44 2wnhA1 CYS 379 HB3 0.24 0.01 -0.03 -0.04 2.97 3.15 2wnhA1 PRO 380 HA -0.23 0.14 0.55 -0.51 4.44 4.38 2wnhA1 PRO 380 HB2 0.06 -0.07 0.11 -0.04 2.28 2.34 2wnhA1 PRO 380 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2wnhA1 PRO 380 HG2 0.10 0.06 0.08 -0.04 2.03 2.23 2wnhA1 PRO 380 HG3 0.16 0.05 0.10 -0.04 2.03 2.30 2wnhA1 PRO 380 HD2 0.13 0.05 -0.06 -0.04 3.68 3.76 2wnhA1 PRO 380 HD3 0.28 0.27 0.13 -0.04 3.65 4.30 2wnhA1 PHE 381 H 0.05 0.52 0.36 -0.55 8.34 8.71 2wnhA1 PHE 381 HA 0.06 0.09 0.16 -0.75 4.62 4.17 2wnhA1 PHE 381 HB2 0.01 0.02 -0.35 -0.04 3.15 2.79 2wnhA1 PHE 381 HB3 -0.02 -0.08 0.09 -0.04 3.06 3.01 2wnhA1 PHE 381 HD2 0.05 -0.02 -0.27 -0.04 7.28 7.00 2wnhA1 PHE 381 HE2 0.02 0.05 -0.07 -0.04 7.38 7.33 2wnhA1 PHE 381 HZ 0.01 0.12 -0.30 -0.04 7.32 7.11 2wnhA1 GLN 382 H 0.17 0.11 0.03 -0.55 8.47 8.23 2wnhA1 GLN 382 HA 0.02 0.11 0.42 -0.75 4.36 4.16 2wnhA1 GLN 382 HB2 0.12 0.04 0.11 -0.04 2.15 2.37 2wnhA1 GLN 382 HB3 0.06 -0.04 0.10 -0.04 2.02 2.10 2wnhA1 GLN 382 HG2 0.03 0.01 -0.25 -0.04 2.40 2.15 2wnhA1 GLN 382 HG3 0.04 0.02 0.00 -0.04 2.39 2.41 2wnhA1 GLN 382 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 2wnhA1 GLN 382 HE22 0.03 0.02 -0.03 -0.04 7.69 7.66 2wnhA1 ALA 383 H 0.04 0.09 -0.21 -0.55 8.40 7.77 2wnhA1 ALA 383 HA 0.03 0.03 0.37 -0.75 4.34 4.02 2wnhA1 ALA 383 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 2wnhA1 ALA 384 H 0.02 0.50 -0.26 -0.55 8.40 8.12 2wnhA1 ALA 384 HA 0.25 0.02 0.37 -0.75 4.34 4.22 2wnhA1 ALA 384 HB3 0.07 0.01 -0.04 -0.04 1.41 1.41 2wnhA1 ILE 385 H -0.29 0.61 0.01 -0.55 8.25 8.02 2wnhA1 ILE 385 HA -0.24 0.03 0.31 -0.75 4.18 3.52 2wnhA1 ILE 385 HB -0.24 0.03 0.08 -0.04 1.89 1.73 2wnhA1 ILE 385 HG12 -0.93 0.06 0.05 -0.04 1.49 0.62 2wnhA1 ILE 385 HG13 -0.78 -0.02 -0.06 -0.04 1.21 0.32 2wnhA1 ILE 385 HG23 -0.11 -0.01 -0.15 -0.04 0.93 0.62 2wnhA1 ILE 385 HD13 -0.32 0.01 -0.05 -0.04 0.88 0.48 2wnhA1 THR 386 H -0.06 0.49 -0.25 -0.55 8.28 7.91 2wnhA1 THR 386 HA -0.03 0.01 0.36 -0.75 4.39 3.97 2wnhA1 THR 386 HB 0.01 0.09 0.11 -0.04 4.32 4.49 2wnhA1 THR 386 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 2wnhA1 ALA 387 H 0.03 0.54 -0.12 -0.55 8.40 8.30 2wnhA1 ALA 387 HA 0.06 -0.02 0.43 -0.75 4.34 4.06 2wnhA1 ALA 387 HB3 0.21 0.01 0.11 -0.04 1.41 1.70 2wnhA1 LEU 388 H -0.11 0.61 -0.12 -0.55 8.37 8.19 2wnhA1 LEU 388 HA -0.17 0.12 0.45 -0.75 4.35 4.00 2wnhA1 LEU 388 HB2 -0.26 0.06 0.07 -0.04 1.64 1.47 2wnhA1 LEU 388 HB3 -0.29 -0.07 0.02 -0.04 1.64 1.25 2wnhA1 LEU 388 HG -0.74 0.07 0.01 -0.04 1.64 0.94 2wnhA1 LEU 388 HD13 -0.63 -0.04 -0.15 -0.04 0.93 0.07 2wnhA1 LEU 388 HD23 -1.31 0.00 -0.02 -0.04 0.89 -0.47 2wnhA1 GLY 389 H -0.06 0.37 -0.44 -0.55 8.43 7.75 2wnhA1 GLY 389 HA2 -0.05 0.04 0.46 -0.51 4.01 3.95 2wnhA1 GLY 389 HA3 -0.04 0.02 0.25 -0.51 4.01 3.72 2wnhA1 GLN 390 H -0.01 0.42 -0.36 -0.55 8.47 7.98 2wnhA1 GLN 390 HA 0.01 -0.01 0.24 -0.75 4.36 3.84 2wnhA1 GLN 390 HB2 0.03 0.20 0.20 -0.04 2.15 2.53 2wnhA1 GLN 390 HB3 0.03 -0.00 0.03 -0.04 2.02 2.04 2wnhA1 GLN 390 HG2 0.03 -0.06 0.02 -0.04 2.40 2.36 2wnhA1 GLN 390 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 2wnhA1 GLN 390 HE21 0.02 -0.07 -0.06 -0.04 6.97 6.82 2wnhA1 GLN 390 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 2wnhA1 ARG 391 H 0.00 0.26 -0.27 -0.55 8.46 7.91 2wnhA1 ARG 391 HA 0.01 0.08 0.60 -0.75 4.34 4.28 2wnhA1 ARG 391 HB2 0.01 0.28 0.12 -0.04 1.90 2.26 2wnhA1 ARG 391 HB3 0.01 -0.13 0.09 -0.04 1.80 1.73 2wnhA1 ARG 391 HG2 0.03 -0.10 -0.02 -0.04 1.67 1.53 2wnhA1 ARG 391 HG3 0.03 -0.00 -0.05 -0.04 1.67 1.61 2wnhA1 ARG 391 HD2 0.04 0.27 0.01 -0.04 3.22 3.49 2wnhA1 ARG 391 HD3 0.03 -0.09 0.03 -0.04 3.22 3.14 2wnhA1 ILE 392 H -0.01 0.38 -0.33 -0.55 8.25 7.74 2wnhA1 ILE 392 HA -0.02 -0.06 0.37 -0.75 4.18 3.73 2wnhA1 ILE 392 HB -0.02 0.19 0.09 -0.04 1.89 2.12 2wnhA1 ILE 392 HG12 -0.02 -0.07 0.01 -0.04 1.49 1.37 2wnhA1 ILE 392 HG13 -0.02 0.04 0.02 -0.04 1.21 1.20 2wnhA1 ILE 392 HG23 -0.02 -0.05 -0.27 -0.04 0.93 0.55 2wnhA1 ILE 392 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.73 2wnhA1 ASP 393 H -0.02 0.16 0.18 -0.55 8.40 8.17 2wnhA1 ASP 393 HA -0.00 0.14 0.84 -0.75 4.63 4.85 2wnhA1 ASP 393 HB2 -0.01 0.04 0.08 -0.04 2.71 2.77 2wnhA1 ASP 393 HB3 -0.03 0.12 0.13 -0.04 2.70 2.88 2wnhA1 ARG 394 H -0.00 0.21 0.05 -0.55 8.46 8.16 2wnhA1 ARG 394 HA -0.01 0.09 0.13 -0.75 4.34 3.79 2wnhA1 ARG 394 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.97 2wnhA1 ARG 394 HB3 -0.00 -0.02 -0.08 -0.04 1.80 1.66 2wnhA1 ARG 394 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 2wnhA1 ARG 394 HG3 -0.00 0.08 0.00 -0.04 1.67 1.71 2wnhA1 ARG 394 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2wnhA1 ARG 394 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 2wnhA1 PRO 395 HA -0.00 0.06 0.50 -0.51 4.44 4.48 2wnhA1 PRO 395 HB2 0.01 0.08 -0.05 -0.04 2.28 2.28 2wnhA1 PRO 395 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 2wnhA1 PRO 395 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2wnhA1 PRO 395 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2wnhA1 PRO 395 HD2 0.00 0.09 -0.17 -0.04 3.68 3.56 2wnhA1 PRO 395 HD3 0.00 0.04 0.09 -0.04 3.65 3.74 2wnhA1 SER 396 H -0.02 0.49 -0.42 -0.55 8.46 7.97 2wnhA1 SER 396 HA -0.02 0.26 0.83 -0.75 4.49 4.81 2wnhA1 SER 396 HB2 -0.04 0.07 0.18 -0.04 3.95 4.11 2wnhA1 SER 396 HB3 -0.04 0.14 0.36 -0.04 3.93 4.34 2wnhA1 ALA 397 H -0.02 0.35 -0.38 -0.55 8.40 7.80 2wnhA1 ALA 397 HA -0.05 0.16 0.81 -0.75 4.34 4.50 2wnhA1 ALA 397 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.21 2wnhA1 PRO 398 HA -0.03 0.02 0.34 -0.51 4.44 4.25 2wnhA1 PRO 398 HB2 -0.05 0.08 -0.08 -0.04 2.28 2.19 2wnhA1 PRO 398 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 2wnhA1 PRO 398 HG2 -0.09 0.01 -0.10 -0.04 2.03 1.81 2wnhA1 PRO 398 HG3 -0.05 -0.05 -0.05 -0.04 2.03 1.83 2wnhA1 PRO 398 HD2 -0.06 0.22 -0.31 -0.04 3.68 3.49 2wnhA1 PRO 398 HD3 -0.03 0.15 -0.22 -0.04 3.65 3.51 2wnhA1 ALA 399 H -0.04 0.03 0.14 -0.55 8.40 7.99 2wnhA1 ALA 399 HA -0.05 0.12 0.54 -0.75 4.34 4.19 2wnhA1 ALA 399 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 2wnhA1 VAL 400 H -0.07 0.19 0.12 -0.55 8.24 7.93 2wnhA1 VAL 400 HA -0.09 0.12 0.75 -0.75 4.13 4.17 2wnhA1 VAL 400 HB -0.13 -0.06 -0.05 -0.04 2.12 1.83 2wnhA1 VAL 400 HG13 -0.14 0.02 -0.18 -0.04 0.97 0.62 2wnhA1 VAL 400 HG23 -0.10 0.02 -0.47 -0.04 0.95 0.36 2wnhA1 ALA 401 H -0.07 0.11 0.04 -0.55 8.40 7.93 2wnhA1 ALA 401 HA -0.07 0.10 0.73 -0.75 4.34 4.35 2wnhA1 ALA 401 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2wnhA1 MET 402 H -0.09 0.24 0.06 -0.55 8.47 8.14 2wnhA1 MET 402 HA -0.05 0.02 0.39 -0.75 4.52 4.14 2wnhA1 MET 402 HB2 -0.06 0.05 0.11 -0.04 2.15 2.21 2wnhA1 MET 402 HB3 -0.13 0.14 0.19 -0.04 2.03 2.18 2wnhA1 MET 402 HG2 -0.02 0.10 -0.00 -0.04 2.63 2.67 2wnhA1 MET 402 HG3 -0.05 -0.06 -0.16 -0.04 2.56 2.24 2wnhA1 MET 402 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 2wnhA1 VAL 403 H -0.20 0.05 -0.16 -0.55 8.24 7.38 2wnhA1 VAL 403 HA -0.50 0.09 0.57 -0.75 4.13 3.53 2wnhA1 VAL 403 HB -0.23 -0.07 0.03 -0.04 2.12 1.82 2wnhA1 VAL 403 HG13 -0.23 0.03 -0.14 -0.04 0.97 0.59 2wnhA1 VAL 403 HG23 -0.69 0.01 -0.06 -0.04 0.95 0.17 2wnhA1 LEU 404 H 0.12 0.11 0.09 -0.55 8.37 8.14 2wnhA1 LEU 404 HA -0.00 0.09 0.39 -0.75 4.35 4.08 2wnhA1 LEU 404 HB2 0.10 -0.02 -0.01 -0.04 1.64 1.66 2wnhA1 LEU 404 HB3 0.03 0.05 -0.04 -0.04 1.64 1.64 2wnhA1 LEU 404 HG 0.09 0.16 -0.11 -0.04 1.64 1.74 2wnhA1 LEU 404 HD13 0.14 -0.03 -0.28 -0.04 0.93 0.71 2wnhA1 LEU 404 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 2wnhA1 PRO 405 HA -0.02 0.04 0.32 -0.51 4.44 4.27 2wnhA1 PRO 405 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 2wnhA1 PRO 405 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2wnhA1 PRO 405 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 2wnhA1 PRO 405 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2wnhA1 PRO 405 HD2 0.01 0.04 0.18 -0.04 3.68 3.86 2wnhA1 PRO 405 HD3 -0.01 0.17 0.11 -0.04 3.65 3.88 2wnhA1 LYS 406 H -0.01 -0.01 0.06 -0.55 8.42 7.92