============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 9 1.000 5.194 28.226 -8.577 -99.200 -91.000 HIS 10 0.900 10.958 27.915 -6.241 -99.200 -91.000 TRP 15 1.040 9.448 18.375 -16.860 -99.200 -91.000 TRP6 15 1.020 11.009 16.625 -16.557 -99.200 -91.000 PHE 23 1.000 14.735 25.402 -25.184 -99.200 -91.000 TYR 26 0.840 20.044 30.699 -15.547 -99.200 -91.000 PHE 30 1.000 35.065 34.285 -16.080 -99.200 -91.000 PHE 39 1.000 47.781 41.518 0.091 -99.200 -91.000 PHE 41 1.000 39.499 45.319 -4.034 -99.200 -91.000 PHE 43 1.000 36.239 43.469 0.157 -99.200 -91.000 PHE 74 1.000 14.699 14.276 -9.121 -99.200 -91.000 PHE 75 1.000 18.384 6.792 -7.743 -99.200 -91.000 PHE 83 1.000 25.814 19.199 -10.013 -99.200 -91.000 HIS 84 0.900 34.862 18.213 -4.592 -99.200 -91.000 HIS 87 0.900 34.899 16.716 -9.542 -99.200 -91.000 PHE 94 1.000 41.367 24.273 -6.297 -99.200 -91.000 PHE 105 1.000 38.260 15.549 3.826 -99.200 -91.000 TYR 107 0.840 31.234 20.403 -2.297 -99.200 -91.000 PHE 120 1.000 32.704 10.074 -7.384 -99.200 -91.000 HIS 121 0.900 35.487 7.272 -12.271 -99.200 -91.000 TYR 132 0.840 36.665 8.216 -18.056 -99.200 -91.000 HIS 133 0.900 41.952 6.578 -21.533 -99.200 -91.000 PHE 135 1.000 49.445 4.000 -15.161 -99.200 -91.000 HIS 141 0.900 27.500 -1.363 -10.171 -99.200 -91.000 TYR 152 0.840 53.888 -1.350 -12.984 -99.200 -91.000 TRP 161 1.040 52.545 5.339 -24.292 -99.200 -91.000 TRP6 161 1.020 51.937 7.528 -24.979 -99.200 -91.000 PHE 174 1.000 45.385 22.033 -12.017 -99.200 -91.000 TYR 177 0.840 50.127 32.024 -9.493 -99.200 -91.000 PHE 193 1.000 39.316 35.804 5.995 -99.200 -91.000 TYR 196 0.840 33.124 39.337 12.872 -99.200 -91.000 TYR 197 0.840 28.941 43.807 13.898 -99.200 -91.000 HIS 199 0.900 31.535 43.804 2.432 -99.200 -91.000 PHE 203 1.000 21.122 42.957 1.351 -99.200 -91.000 TRP 204 1.040 19.207 49.081 6.650 -99.200 -91.000 TRP6 204 1.020 17.115 48.110 7.035 -99.200 -91.000 PHE 210 1.000 8.320 47.657 -2.647 -99.200 -91.000 HIS 214 0.900 8.893 42.922 0.955 -99.200 -91.000 PHE 219 1.000 17.261 39.934 10.219 -99.200 -91.000 PHE 221 1.000 7.141 33.491 9.909 -99.200 -91.000 TYR 230 0.840 19.211 32.666 26.068 -99.200 -91.000 HIS 241 0.900 27.059 45.818 18.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ye9H1 LYS 309 HA -0.08 -0.04 0.24 -0.75 4.32 3.69 1ye9H1 LEU 310 H -0.11 0.19 0.10 -0.55 8.37 8.01 1ye9H1 LEU 310 HA -0.11 0.06 0.71 -0.75 4.35 4.25 1ye9H1 LEU 310 HB2 -0.21 0.04 0.14 -0.04 1.64 1.57 1ye9H1 LEU 310 HB3 -0.22 0.05 0.00 -0.04 1.64 1.44 1ye9H1 LEU 310 HG -0.54 0.01 0.08 -0.04 1.64 1.14 1ye9H1 LEU 310 HD13 -0.19 -0.04 0.09 -0.04 0.93 0.75 1ye9H1 LEU 310 HD23 -0.58 0.02 0.02 -0.04 0.89 0.31 1ye9H1 THR 311 H -0.07 0.07 -0.26 -0.55 8.28 7.48 1ye9H1 THR 311 HA -0.04 0.09 0.38 -0.75 4.39 4.07 1ye9H1 THR 311 HB -0.03 0.04 0.07 -0.04 4.32 4.36 1ye9H1 THR 311 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.15 1ye9H1 GLY 312 H -0.04 0.17 -0.55 -0.55 8.43 7.46 1ye9H1 GLY 312 HA2 -0.02 0.14 0.62 -0.51 4.01 4.23 1ye9H1 GLY 312 HA3 -0.02 0.06 0.21 -0.51 4.01 3.75 1ye9H1 ARG 313 H -0.05 0.12 0.05 -0.55 8.46 8.03 1ye9H1 ARG 313 HA -0.02 0.11 0.62 -0.75 4.34 4.29 1ye9H1 ASP 314 H -0.04 0.41 0.02 -0.55 8.40 8.23 1ye9H1 ASP 314 HA 0.01 0.26 0.57 -0.75 4.63 4.72 1ye9H1 ASP 314 HB2 0.08 0.10 -0.10 -0.04 2.71 2.75 1ye9H1 ASP 314 HB3 0.15 -0.07 0.14 -0.04 2.70 2.87 1ye9H1 PRO 315 HA -0.02 0.05 0.41 -0.51 4.44 4.37 1ye9H1 PRO 315 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1ye9H1 PRO 315 HB3 -0.02 0.17 0.13 -0.04 2.02 2.27 1ye9H1 PRO 315 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 1ye9H1 PRO 315 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 1ye9H1 PRO 315 HD2 -0.00 0.10 0.09 -0.04 3.68 3.82 1ye9H1 PRO 315 HD3 -0.01 0.30 -0.20 -0.04 3.65 3.70 1ye9H1 ASP 316 H 0.02 0.12 -0.44 -0.55 8.40 7.56 1ye9H1 ASP 316 HA 0.01 0.24 0.82 -0.75 4.63 4.94 1ye9H1 ASP 316 HB2 -0.01 0.04 0.01 -0.04 2.71 2.71 1ye9H1 ASP 316 HB3 -0.03 -0.05 0.13 -0.04 2.70 2.71 1ye9H1 PHE 317 H 0.13 0.58 -0.31 -0.55 8.34 8.19 1ye9H1 PHE 317 HA 0.01 0.02 0.26 -0.75 4.62 4.16 1ye9H1 PHE 317 HB2 -0.05 0.23 0.16 -0.04 3.15 3.46 1ye9H1 PHE 317 HB3 -0.14 -0.06 0.10 -0.04 3.06 2.92 1ye9H1 PHE 317 HD2 0.13 -0.00 -0.03 -0.04 7.28 7.34 1ye9H1 PHE 317 HE2 0.08 0.02 -0.02 -0.04 7.38 7.42 1ye9H1 PHE 317 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 1ye9H1 HIS 318 H 0.02 0.18 -0.09 -0.55 8.41 7.97 1ye9H1 HIS 318 HA -0.06 0.05 0.29 -0.75 4.63 4.15 1ye9H1 HIS 318 HB2 0.08 0.01 0.04 -0.04 3.26 3.35 1ye9H1 HIS 318 HB3 0.06 0.05 -0.03 -0.04 3.20 3.24 1ye9H1 HIS 318 HD2 0.38 -0.04 -0.07 -0.04 6.97 7.20 1ye9H1 HIS 318 HE1 0.07 0.02 -0.01 -0.04 7.75 7.80 1ye9H1 ARG 319 H 0.10 0.12 -0.25 -0.55 8.46 7.88 1ye9H1 ARG 319 HA 0.14 0.05 0.36 -0.75 4.34 4.13 1ye9H1 ARG 319 HB2 0.09 -0.01 0.09 -0.04 1.90 2.03 1ye9H1 ARG 319 HB3 0.03 0.10 0.14 -0.04 1.80 2.03 1ye9H1 ARG 319 HG2 0.01 0.01 -0.20 -0.04 1.67 1.45 1ye9H1 ARG 319 HG3 0.16 -0.01 0.02 -0.04 1.67 1.81 1ye9H1 ARG 319 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1ye9H1 ARG 319 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 1ye9H1 ARG 320 H 0.01 0.58 -0.22 -0.55 8.46 8.28 1ye9H1 ARG 320 HA 0.01 -0.00 0.33 -0.75 4.34 3.93 1ye9H1 ARG 320 HB2 -0.03 -0.04 0.01 -0.04 1.90 1.80 1ye9H1 ARG 320 HB3 -0.08 0.14 0.13 -0.04 1.80 1.95 1ye9H1 ARG 320 HG2 -0.04 -0.00 -0.29 -0.04 1.67 1.30 1ye9H1 ARG 320 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.54 1ye9H1 ARG 320 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1ye9H1 ARG 320 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1ye9H1 GLU 321 H -0.23 0.72 0.15 -0.55 8.60 8.69 1ye9H1 GLU 321 HA -0.10 -0.01 0.45 -0.75 4.29 3.87 1ye9H1 GLU 321 HB2 -0.35 0.08 0.13 -0.04 2.09 1.91 1ye9H1 GLU 321 HB3 -0.12 0.03 -0.04 -0.04 1.99 1.81 1ye9H1 GLU 321 HG2 -0.27 -0.02 0.05 -0.04 2.34 2.06 1ye9H1 GLU 321 HG3 -1.05 -0.02 0.01 -0.04 2.34 1.23 1ye9H1 LEU 322 H 0.04 0.58 -0.15 -0.55 8.37 8.30 1ye9H1 LEU 322 HA 0.06 0.01 0.38 -0.75 4.35 4.05 1ye9H1 LEU 322 HB2 0.07 -0.04 0.10 -0.04 1.64 1.73 1ye9H1 LEU 322 HB3 0.13 0.14 0.12 -0.04 1.64 1.99 1ye9H1 LEU 322 HG 0.10 0.01 -0.35 -0.04 1.64 1.35 1ye9H1 LEU 322 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 1ye9H1 LEU 322 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 1ye9H1 TRP 323 H 0.28 0.42 -0.17 -0.55 7.97 7.96 1ye9H1 TRP 323 HA 0.03 0.00 0.43 -0.75 4.62 4.34 1ye9H1 TRP 323 HB2 0.05 0.02 0.14 -0.04 3.23 3.40 1ye9H1 TRP 323 HB3 0.02 0.08 0.22 -0.04 3.23 3.51 1ye9H1 TRP 323 HD1 0.02 0.01 -0.31 -0.04 7.22 6.91 1ye9H1 TRP 323 HE1 0.03 -0.00 -0.04 -0.04 10.20 10.15 1ye9H1 TRP 323 HE3 0.08 0.01 0.02 -0.04 7.59 7.67 1ye9H1 TRP 323 HZ2 0.04 0.00 -0.01 -0.04 7.44 7.43 1ye9H1 TRP 323 HZ3 0.10 -0.06 -0.04 -0.04 7.13 7.10 1ye9H1 TRP 323 HH2 0.06 0.15 -0.05 -0.04 7.19 7.31 1ye9H1 GLU 324 H 0.26 0.68 0.03 -0.55 8.60 9.02 1ye9H1 GLU 324 HA 0.26 -0.04 0.26 -0.75 4.29 4.02 1ye9H1 GLU 324 HB2 0.09 0.13 0.11 -0.04 2.09 2.38 1ye9H1 GLU 324 HB3 0.08 -0.02 -0.02 -0.04 1.99 1.99 1ye9H1 GLU 324 HG2 0.12 -0.02 0.02 -0.04 2.34 2.42 1ye9H1 GLU 324 HG3 0.22 -0.03 0.01 -0.04 2.34 2.50 1ye9H1 ALA 325 H 0.07 0.75 -0.16 -0.55 8.40 8.52 1ye9H1 ALA 325 HA 0.04 -0.08 0.42 -0.75 4.34 3.96 1ye9H1 ALA 325 HB3 0.04 0.06 0.09 -0.04 1.41 1.57 1ye9H1 ILE 326 H 0.02 0.41 -0.20 -0.55 8.25 7.93 1ye9H1 ILE 326 HA 0.22 0.01 -0.04 -0.75 4.18 3.61 1ye9H1 ILE 326 HB -0.21 0.01 0.05 -0.04 1.89 1.69 1ye9H1 ILE 326 HG12 -0.04 0.13 -0.10 -0.04 1.49 1.44 1ye9H1 ILE 326 HG13 0.04 0.00 0.01 -0.04 1.21 1.22 1ye9H1 ILE 326 HG23 -0.24 -0.04 -0.43 -0.04 0.93 0.17 1ye9H1 ILE 326 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.63 1ye9H1 GLU 327 H -0.13 0.44 -0.03 -0.55 8.60 8.33 1ye9H1 GLU 327 HA -0.04 -0.04 0.48 -0.75 4.29 3.94 1ye9H1 GLU 327 HB2 0.08 0.14 0.14 -0.04 2.09 2.40 1ye9H1 GLU 327 HB3 0.08 -0.01 0.03 -0.04 1.99 2.05 1ye9H1 GLU 327 HG2 0.18 -0.03 -0.03 -0.04 2.34 2.43 1ye9H1 GLU 327 HG3 0.21 -0.06 -0.01 -0.04 2.34 2.44 1ye9H1 ALA 328 H 0.05 0.62 -0.08 -0.55 8.40 8.44 1ye9H1 ALA 328 HA 0.02 -0.06 0.30 -0.75 4.34 3.85 1ye9H1 ALA 328 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1ye9H1 GLY 329 H 0.08 0.42 -0.41 -0.55 8.43 7.97 1ye9H1 GLY 329 HA2 -0.17 0.06 0.34 -0.51 4.01 3.73 1ye9H1 GLY 329 HA3 -0.19 0.11 0.91 -0.51 4.01 4.33 1ye9H1 ASP 330 H -0.07 0.14 -0.17 -0.55 8.40 7.75 1ye9H1 ASP 330 HA -0.20 0.08 0.61 -0.75 4.63 4.36 1ye9H1 ASP 330 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.73 1ye9H1 ASP 330 HB3 -0.06 -0.01 0.03 -0.04 2.70 2.62 1ye9H1 PHE 331 H -0.42 0.45 0.15 -0.55 8.34 7.97 1ye9H1 PHE 331 HA -0.03 0.13 0.46 -0.75 4.62 4.42 1ye9H1 PHE 331 HB2 -0.03 -0.12 0.06 -0.04 3.15 3.02 1ye9H1 PHE 331 HB3 -0.02 0.09 -0.09 -0.04 3.06 3.00 1ye9H1 PHE 331 HD2 -0.03 -0.10 -0.14 -0.04 7.28 6.97 1ye9H1 PHE 331 HE2 -0.04 0.08 0.06 -0.04 7.38 7.44 1ye9H1 PHE 331 HZ -0.04 -0.04 0.09 -0.04 7.32 7.30 1ye9H1 PRO 332 HA -0.07 -0.00 0.56 -0.51 4.44 4.41 1ye9H1 PRO 332 HB2 0.18 -0.06 0.06 -0.04 2.28 2.42 1ye9H1 PRO 332 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 1ye9H1 PRO 332 HG2 0.10 -0.01 0.10 -0.04 2.03 2.17 1ye9H1 PRO 332 HG3 0.06 0.04 0.11 -0.04 2.03 2.20 1ye9H1 PRO 332 HD2 0.09 0.21 0.30 -0.04 3.68 4.24 1ye9H1 PRO 332 HD3 0.13 0.21 0.25 -0.04 3.65 4.19 1ye9H1 GLU 333 H -0.25 0.12 0.24 -0.55 8.60 8.16 1ye9H1 GLU 333 HA -0.04 0.34 1.10 -0.75 4.29 4.94 1ye9H1 GLU 333 HB2 -0.11 -0.07 0.07 -0.04 2.09 1.95 1ye9H1 GLU 333 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.95 1ye9H1 GLU 333 HG2 0.03 0.06 -0.28 -0.04 2.34 2.11 1ye9H1 GLU 333 HG3 -0.03 0.14 -0.07 -0.04 2.34 2.33 1ye9H1 TYR 334 H 0.07 0.58 0.36 -0.55 8.29 8.75 1ye9H1 TYR 334 HA 0.01 0.13 0.84 -0.75 4.56 4.78 1ye9H1 TYR 334 HB2 0.01 -0.04 -0.04 -0.04 3.06 2.95 1ye9H1 TYR 334 HB3 0.01 0.02 -0.08 -0.04 2.98 2.88 1ye9H1 TYR 334 HD2 0.01 0.00 -0.17 -0.04 7.15 6.95 1ye9H1 TYR 334 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 1ye9H1 GLU 335 H 0.09 0.19 0.14 -0.55 8.60 8.47 1ye9H1 GLU 335 HA 0.04 0.47 1.15 -0.75 4.29 5.20 1ye9H1 GLU 335 HB2 0.01 -0.04 0.05 -0.04 2.09 2.08 1ye9H1 GLU 335 HB3 0.03 -0.04 0.15 -0.04 1.99 2.09 1ye9H1 GLU 335 HG2 -0.00 -0.00 -0.09 -0.04 2.34 2.20 1ye9H1 GLU 335 HG3 -0.00 0.10 0.07 -0.04 2.34 2.46 1ye9H1 LEU 336 H 0.03 0.32 0.08 -0.55 8.37 8.25 1ye9H1 LEU 336 HA 0.07 0.09 0.64 -0.75 4.35 4.39 1ye9H1 LEU 336 HB2 0.06 0.03 -0.02 -0.04 1.64 1.66 1ye9H1 LEU 336 HB3 0.00 -0.08 0.05 -0.04 1.64 1.57 1ye9H1 LEU 336 HG 0.11 -0.01 -0.38 -0.04 1.64 1.31 1ye9H1 LEU 336 HD13 0.18 0.00 -0.03 -0.04 0.93 1.03 1ye9H1 LEU 336 HD23 0.19 0.01 -0.12 -0.04 0.89 0.93 1ye9H1 GLY 337 H 0.10 0.28 0.16 -0.55 8.43 8.41 1ye9H1 GLY 337 HA2 -0.07 0.24 0.70 -0.51 4.01 4.37 1ye9H1 GLY 337 HA3 0.04 -0.01 0.03 -0.51 4.01 3.56 1ye9H1 PHE 338 H 0.06 0.46 0.12 -0.55 8.34 8.43 1ye9H1 PHE 338 HA 0.00 0.13 0.79 -0.75 4.62 4.79 1ye9H1 PHE 338 HB2 0.00 0.01 0.09 -0.04 3.15 3.21 1ye9H1 PHE 338 HB3 -0.00 0.08 -0.17 -0.04 3.06 2.92 1ye9H1 PHE 338 HD2 -0.00 -0.02 -0.37 -0.04 7.28 6.85 1ye9H1 PHE 338 HE2 -0.00 -0.00 -0.10 -0.04 7.38 7.23 1ye9H1 PHE 338 HZ -0.00 0.02 -0.07 -0.04 7.32 7.22 1ye9H1 GLN 339 H 0.08 0.15 0.13 -0.55 8.47 8.29 1ye9H1 GLN 339 HA 0.08 0.28 0.84 -0.75 4.36 4.80 1ye9H1 GLN 339 HB2 0.02 -0.07 0.12 -0.04 2.15 2.18 1ye9H1 GLN 339 HB3 0.04 0.05 -0.06 -0.04 2.02 2.01 1ye9H1 GLN 339 HG2 0.05 0.12 -0.22 -0.04 2.40 2.32 1ye9H1 GLN 339 HG3 0.05 -0.09 -0.04 -0.04 2.39 2.26 1ye9H1 GLN 339 HE21 0.04 0.37 -0.18 -0.04 6.97 7.16 1ye9H1 GLN 339 HE22 0.05 0.54 -0.07 -0.04 7.69 8.18 1ye9H1 LEU 340 H 0.07 0.28 0.12 -0.55 8.37 8.29 1ye9H1 LEU 340 HA 0.03 0.17 0.93 -0.75 4.35 4.73 1ye9H1 LEU 340 HB2 0.06 0.02 0.05 -0.04 1.64 1.73 1ye9H1 LEU 340 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.54 1ye9H1 LEU 340 HG 0.16 0.03 -0.37 -0.04 1.64 1.42 1ye9H1 LEU 340 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 1ye9H1 LEU 340 HD23 0.12 0.03 -0.09 -0.04 0.89 0.91 1ye9H1 ILE 341 H 0.01 0.21 0.05 -0.55 8.25 7.97 1ye9H1 ILE 341 HA 0.06 0.20 0.79 -0.75 4.18 4.48 1ye9H1 ILE 341 HB -0.00 -0.04 -0.01 -0.04 1.89 1.80 1ye9H1 ILE 341 HG12 0.18 0.03 -0.13 -0.04 1.49 1.54 1ye9H1 ILE 341 HG13 0.06 0.06 -0.91 -0.04 1.21 0.38 1ye9H1 ILE 341 HG23 0.12 0.03 -0.24 -0.04 0.93 0.79 1ye9H1 ILE 341 HD13 -0.10 -0.00 -0.16 -0.04 0.88 0.57 1ye9H1 PRO 342 HA 0.00 0.08 0.40 -0.51 4.44 4.41 1ye9H1 PRO 342 HB2 0.02 -0.11 0.04 -0.04 2.28 2.18 1ye9H1 PRO 342 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1ye9H1 PRO 342 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 1ye9H1 PRO 342 HG3 0.02 0.09 0.05 -0.04 2.03 2.14 1ye9H1 PRO 342 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 1ye9H1 PRO 342 HD3 0.04 0.26 0.15 -0.04 3.65 4.06 1ye9H1 GLU 343 H -0.00 0.17 0.19 -0.55 8.60 8.41 1ye9H1 GLU 343 HA -0.02 0.12 0.32 -0.75 4.29 3.96 1ye9H1 GLU 343 HB2 -0.01 0.05 0.16 -0.04 2.09 2.26 1ye9H1 GLU 343 HB3 0.03 -0.03 0.14 -0.04 1.99 2.09 1ye9H1 GLU 343 HG2 0.08 -0.00 -0.14 -0.04 2.34 2.23 1ye9H1 GLU 343 HG3 0.05 -0.01 0.06 -0.04 2.34 2.40 1ye9H1 GLU 344 H 0.03 0.04 -0.41 -0.55 8.60 7.71 1ye9H1 GLU 344 HA 0.07 0.12 0.24 -0.75 4.29 3.96 1ye9H1 GLU 344 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 1ye9H1 GLU 344 HB3 0.04 -0.03 0.05 -0.04 1.99 2.01 1ye9H1 GLU 344 HG2 0.03 0.08 -0.37 -0.04 2.34 2.03 1ye9H1 GLU 344 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 1ye9H1 ASP 345 H 0.02 0.51 -0.31 -0.55 8.40 8.07 1ye9H1 ASP 345 HA 0.01 0.11 0.62 -0.75 4.63 4.61 1ye9H1 ASP 345 HB2 0.06 0.14 0.01 -0.04 2.71 2.89 1ye9H1 ASP 345 HB3 0.03 -0.02 0.11 -0.04 2.70 2.78 1ye9H1 GLU 346 H -0.04 0.34 -0.50 -0.55 8.60 7.85 1ye9H1 GLU 346 HA -0.15 0.03 0.21 -0.75 4.29 3.63 1ye9H1 GLU 346 HB2 -0.22 0.17 0.17 -0.04 2.09 2.16 1ye9H1 GLU 346 HB3 -0.57 -0.01 0.10 -0.04 1.99 1.47 1ye9H1 GLU 346 HG2 -1.65 -0.02 -0.13 -0.04 2.34 0.49 1ye9H1 GLU 346 HG3 -0.43 -0.07 0.09 -0.04 2.34 1.89 1ye9H1 PHE 347 H 0.07 0.15 -0.35 -0.55 8.34 7.65 1ye9H1 PHE 347 HA 0.05 0.20 0.90 -0.75 4.62 5.02 1ye9H1 PHE 347 HB2 0.01 0.03 0.04 -0.04 3.15 3.19 1ye9H1 PHE 347 HB3 0.02 0.02 0.16 -0.04 3.06 3.22 1ye9H1 PHE 347 HD2 0.04 0.04 -0.02 -0.04 7.28 7.30 1ye9H1 PHE 347 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 1ye9H1 PHE 347 HZ 0.04 0.00 -0.01 -0.04 7.32 7.32 1ye9H1 LYS 348 H 0.02 0.50 -0.20 -0.55 8.42 8.18 1ye9H1 LYS 348 HA -0.05 0.13 0.61 -0.75 4.32 4.25 1ye9H1 LYS 348 HB2 -0.31 0.14 0.12 -0.04 1.87 1.79 1ye9H1 LYS 348 HB3 -0.32 -0.02 0.19 -0.04 1.79 1.59 1ye9H1 LYS 348 HG2 -0.05 0.01 0.02 -0.04 1.46 1.39 1ye9H1 LYS 348 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.37 1ye9H1 LYS 348 HD2 -0.08 -0.04 0.05 -0.04 1.69 1.58 1ye9H1 LYS 348 HD3 -0.14 0.01 0.04 -0.04 1.68 1.56 1ye9H1 LYS 348 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1ye9H1 LYS 348 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 1ye9H1 PHE 349 H 0.07 0.14 -0.43 -0.55 8.34 7.57 1ye9H1 PHE 349 HA -0.15 0.23 0.94 -0.75 4.62 4.89 1ye9H1 PHE 349 HB2 -0.60 0.19 0.05 -0.04 3.15 2.76 1ye9H1 PHE 349 HB3 -0.99 -0.13 0.07 -0.04 3.06 1.97 1ye9H1 PHE 349 HD2 -0.17 0.00 -0.05 -0.04 7.28 7.01 1ye9H1 PHE 349 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.21 1ye9H1 PHE 349 HZ -0.02 0.02 -0.10 -0.04 7.32 7.18 1ye9H1 ASP 350 H 0.09 0.14 0.15 -0.55 8.40 8.23 1ye9H1 ASP 350 HA 0.09 0.08 0.40 -0.75 4.63 4.45 1ye9H1 ASP 350 HB2 0.35 -0.02 0.14 -0.04 2.71 3.14 1ye9H1 ASP 350 HB3 0.32 -0.01 -0.00 -0.04 2.70 2.96 1ye9H1 PHE 351 H -0.36 0.10 -0.62 -0.55 8.34 6.91 1ye9H1 PHE 351 HA 0.02 0.19 0.73 -0.75 4.62 4.81 1ye9H1 PHE 351 HB2 -0.14 -0.01 0.05 -0.04 3.15 3.01 1ye9H1 PHE 351 HB3 -0.00 -0.00 -0.25 -0.04 3.06 2.77 1ye9H1 PHE 351 HD2 0.05 0.06 -0.32 -0.04 7.28 7.02 1ye9H1 PHE 351 HE2 -0.03 0.01 -0.16 -0.04 7.38 7.16 1ye9H1 PHE 351 HZ -0.21 -0.03 -0.07 -0.04 7.32 6.96 1ye9H1 ASP 352 H 0.14 0.20 0.14 -0.55 8.40 8.33 1ye9H1 ASP 352 HA 0.02 0.19 0.68 -0.75 4.63 4.77 1ye9H1 ASP 352 HB2 0.14 0.12 0.00 -0.04 2.71 2.93 1ye9H1 ASP 352 HB3 -0.21 -0.05 0.03 -0.04 2.70 2.42 1ye9H1 LEU 353 H -0.08 0.26 0.20 -0.55 8.37 8.21 1ye9H1 LEU 353 HA -0.00 0.13 0.26 -0.75 4.35 3.98 1ye9H1 LEU 353 HB2 -0.13 -0.03 0.17 -0.04 1.64 1.61 1ye9H1 LEU 353 HB3 -0.10 -0.00 0.00 -0.04 1.64 1.50 1ye9H1 LEU 353 HG -0.24 0.20 0.10 -0.04 1.64 1.66 1ye9H1 LEU 353 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.70 1ye9H1 LEU 353 HD23 -0.50 -0.01 -0.07 -0.04 0.89 0.27 1ye9H1 LEU 354 H 0.01 0.01 -0.38 -0.55 8.37 7.47 1ye9H1 LEU 354 HA 0.01 0.18 0.49 -0.75 4.35 4.28 1ye9H1 LEU 354 HB2 0.30 0.02 -0.06 -0.04 1.64 1.87 1ye9H1 LEU 354 HB3 0.17 -0.07 0.04 -0.04 1.64 1.73 1ye9H1 LEU 354 HG 0.06 -0.02 -0.02 -0.04 1.64 1.61 1ye9H1 LEU 354 HD13 0.12 -0.00 -0.08 -0.04 0.93 0.93 1ye9H1 LEU 354 HD23 0.03 0.00 -0.14 -0.04 0.89 0.74 1ye9H1 ASP 355 H -0.27 0.46 -0.46 -0.55 8.40 7.58 1ye9H1 ASP 355 HA -0.78 0.11 0.74 -0.75 4.63 3.95 1ye9H1 ASP 355 HB2 -2.11 -0.06 0.05 -0.04 2.71 0.54 1ye9H1 ASP 355 HB3 -0.53 0.19 0.21 -0.04 2.70 2.53 1ye9H1 PRO 356 HA -0.09 0.20 0.22 -0.51 4.44 4.26 1ye9H1 PRO 356 HB2 -0.03 0.05 0.12 -0.04 2.28 2.39 1ye9H1 PRO 356 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 1ye9H1 PRO 356 HG2 0.01 0.07 -0.01 -0.04 2.03 2.07 1ye9H1 PRO 356 HG3 0.04 -0.14 0.11 -0.04 2.03 2.00 1ye9H1 PRO 356 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1ye9H1 PRO 356 HD3 0.06 0.34 0.40 -0.04 3.65 4.41 1ye9H1 THR 357 H -0.17 0.05 -0.63 -0.55 8.28 6.98 1ye9H1 THR 357 HA -0.09 0.18 0.83 -0.75 4.39 4.56 1ye9H1 THR 357 HB -0.07 0.01 0.16 -0.04 4.32 4.38 1ye9H1 THR 357 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1ye9H1 LYS 358 H -0.21 0.42 -0.10 -0.55 8.42 7.97 1ye9H1 LYS 358 HA -0.37 0.10 0.90 -0.75 4.32 4.19 1ye9H1 LYS 358 HB2 -0.43 0.16 0.06 -0.04 1.87 1.62 1ye9H1 LYS 358 HB3 -1.09 -0.01 -0.06 -0.04 1.79 0.59 1ye9H1 LYS 358 HG2 -0.37 -0.14 -0.24 -0.04 1.46 0.68 1ye9H1 LYS 358 HG3 -0.34 -0.07 0.02 -0.04 1.46 1.03 1ye9H1 LYS 358 HD2 -1.24 -0.04 -0.01 -0.04 1.69 0.35 1ye9H1 LYS 358 HD3 -0.77 0.08 -0.05 -0.04 1.68 0.90 1ye9H1 LYS 358 HE2 -0.19 -0.08 0.05 -0.04 2.99 2.73 1ye9H1 LYS 358 HE3 -0.25 -0.06 0.03 -0.04 2.99 2.67 1ye9H1 LEU 359 H 0.15 0.10 0.08 -0.55 8.37 8.16 1ye9H1 LEU 359 HA -0.09 0.18 0.77 -0.75 4.35 4.46 1ye9H1 LEU 359 HB2 -0.03 0.05 -0.05 -0.04 1.64 1.58 1ye9H1 LEU 359 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.54 1ye9H1 LEU 359 HG -0.05 -0.06 0.06 -0.04 1.64 1.54 1ye9H1 LEU 359 HD13 -0.04 -0.01 -0.44 -0.04 0.93 0.39 1ye9H1 LEU 359 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1ye9H1 ILE 360 H -0.04 0.17 0.08 -0.55 8.25 7.91 1ye9H1 ILE 360 HA 0.17 0.12 0.70 -0.75 4.18 4.42 1ye9H1 ILE 360 HB 0.00 -0.03 0.15 -0.04 1.89 1.97 1ye9H1 ILE 360 HG12 -0.11 0.00 -0.05 -0.04 1.49 1.30 1ye9H1 ILE 360 HG13 0.00 0.00 -0.05 -0.04 1.21 1.13 1ye9H1 ILE 360 HG23 0.03 0.02 -0.20 -0.04 0.93 0.74 1ye9H1 ILE 360 HD13 -0.07 0.00 -0.04 -0.04 0.88 0.73 1ye9H1 PRO 361 HA 0.02 0.04 0.25 -0.51 4.44 4.24 1ye9H1 PRO 361 HB2 0.08 -0.10 -0.03 -0.04 2.28 2.19 1ye9H1 PRO 361 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 1ye9H1 PRO 361 HG2 0.21 0.01 0.07 -0.04 2.03 2.28 1ye9H1 PRO 361 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 1ye9H1 PRO 361 HD2 0.30 0.05 0.16 -0.04 3.68 4.15 1ye9H1 PRO 361 HD3 0.19 0.40 0.36 -0.04 3.65 4.56 1ye9H1 GLU 362 H 0.03 0.13 0.15 -0.55 8.60 8.37 1ye9H1 GLU 362 HA 0.05 0.41 0.26 -0.75 4.29 4.25 1ye9H1 GLU 362 HB2 0.03 -0.02 0.04 -0.04 2.09 2.09 1ye9H1 GLU 362 HB3 0.03 -0.04 0.09 -0.04 1.99 2.03 1ye9H1 GLU 362 HG2 0.03 0.07 0.12 -0.04 2.34 2.52 1ye9H1 GLU 362 HG3 0.03 -0.02 0.10 -0.04 2.34 2.40 1ye9H1 GLU 363 H 0.04 0.02 -0.26 -0.55 8.60 7.86 1ye9H1 GLU 363 HA 0.04 0.10 0.23 -0.75 4.29 3.91 1ye9H1 GLU 363 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 1ye9H1 GLU 363 HB3 0.02 -0.01 0.04 -0.04 1.99 2.01 1ye9H1 GLU 363 HG2 0.04 0.01 -0.13 -0.04 2.34 2.22 1ye9H1 GLU 363 HG3 0.03 0.03 -0.04 -0.04 2.34 2.31 1ye9H1 LEU 364 H 0.09 0.26 -0.54 -0.55 8.37 7.63 1ye9H1 LEU 364 HA 0.07 0.13 0.85 -0.75 4.35 4.65 1ye9H1 LEU 364 HB2 0.22 0.07 0.09 -0.04 1.64 1.98 1ye9H1 LEU 364 HB3 0.24 -0.00 -0.02 -0.04 1.64 1.82 1ye9H1 LEU 364 HG 0.10 -0.07 -0.16 -0.04 1.64 1.47 1ye9H1 LEU 364 HD13 0.23 -0.02 0.01 -0.04 0.93 1.12 1ye9H1 LEU 364 HD23 0.02 0.01 0.03 -0.04 0.89 0.92 1ye9H1 VAL 365 H 0.13 0.40 -0.02 -0.55 8.24 8.19 1ye9H1 VAL 365 HA 0.09 0.21 0.97 -0.75 4.13 4.65 1ye9H1 VAL 365 HB 0.09 -0.06 0.04 -0.04 2.12 2.14 1ye9H1 VAL 365 HG13 0.08 0.02 -0.03 -0.04 0.97 1.00 1ye9H1 VAL 365 HG23 0.24 -0.02 -0.18 -0.04 0.95 0.95 1ye9H1 PRO 366 HA 0.04 0.04 0.48 -0.51 4.44 4.49 1ye9H1 PRO 366 HB2 0.03 0.00 -0.08 -0.04 2.28 2.18 1ye9H1 PRO 366 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1ye9H1 PRO 366 HG2 0.04 -0.02 0.04 -0.04 2.03 2.05 1ye9H1 PRO 366 HG3 0.03 0.02 0.04 -0.04 2.03 2.07 1ye9H1 PRO 366 HD2 0.06 0.07 0.25 -0.04 3.68 4.01 1ye9H1 PRO 366 HD3 0.05 0.23 -0.03 -0.04 3.65 3.85 1ye9H1 VAL 367 H 0.04 0.08 0.14 -0.55 8.24 7.94 1ye9H1 VAL 367 HA 0.06 0.16 0.55 -0.75 4.13 4.15 1ye9H1 VAL 367 HB 0.03 -0.04 0.13 -0.04 2.12 2.20 1ye9H1 VAL 367 HG13 0.05 -0.01 -0.39 -0.04 0.97 0.58 1ye9H1 VAL 367 HG23 0.04 0.01 -0.03 -0.04 0.95 0.92 1ye9H1 GLN 368 H 0.06 0.60 0.09 -0.55 8.47 8.68 1ye9H1 GLN 368 HA 0.01 0.05 0.46 -0.75 4.36 4.12 1ye9H1 GLN 368 HB2 0.05 0.16 0.22 -0.04 2.15 2.54 1ye9H1 GLN 368 HB3 -0.03 0.03 0.03 -0.04 2.02 2.02 1ye9H1 GLN 368 HG2 -0.01 0.03 0.00 -0.04 2.40 2.38 1ye9H1 GLN 368 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 1ye9H1 GLN 368 HE21 0.04 -0.03 0.03 -0.04 6.97 6.96 1ye9H1 GLN 368 HE22 0.04 0.06 -0.02 -0.04 7.69 7.73 1ye9H1 ARG 369 H -0.01 0.16 0.21 -0.55 8.46 8.26 1ye9H1 ARG 369 HA -0.04 0.02 0.47 -0.75 4.34 4.03 1ye9H1 ARG 369 HB2 -0.03 0.02 -0.03 -0.04 1.90 1.81 1ye9H1 ARG 369 HB3 -0.02 0.01 0.11 -0.04 1.80 1.86 1ye9H1 ARG 369 HG2 -0.01 0.02 0.08 -0.04 1.67 1.72 1ye9H1 ARG 369 HG3 -0.02 -0.08 0.19 -0.04 1.67 1.72 1ye9H1 ARG 369 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1ye9H1 ARG 369 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.16 1ye9H1 VAL 370 H -0.11 0.16 0.41 -0.55 8.24 8.15 1ye9H1 VAL 370 HA -0.18 0.12 0.87 -0.75 4.13 4.20 1ye9H1 VAL 370 HB -0.50 -0.01 0.00 -0.04 2.12 1.57 1ye9H1 VAL 370 HG13 -0.72 -0.02 -0.20 -0.04 0.97 -0.01 1ye9H1 VAL 370 HG23 -0.57 0.02 -0.06 -0.04 0.95 0.30 1ye9H1 GLY 371 H -0.08 0.30 0.37 -0.55 8.43 8.47 1ye9H1 GLY 371 HA2 -0.04 0.11 0.50 -0.51 4.01 4.07 1ye9H1 GLY 371 HA3 -0.04 0.07 0.40 -0.51 4.01 3.93 1ye9H1 LYS 372 H -0.00 0.26 0.23 -0.55 8.42 8.35 1ye9H1 LYS 372 HA 0.03 0.33 1.22 -0.75 4.32 5.14 1ye9H1 LYS 372 HB2 0.00 -0.03 -0.05 -0.04 1.87 1.75 1ye9H1 LYS 372 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1ye9H1 LYS 372 HG2 0.02 0.01 -0.24 -0.04 1.46 1.21 1ye9H1 LYS 372 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1ye9H1 LYS 372 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1ye9H1 LYS 372 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 1ye9H1 LYS 372 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1ye9H1 LYS 372 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1ye9H1 MET 373 H 0.08 0.67 0.43 -0.55 8.47 9.10 1ye9H1 MET 373 HA 0.05 0.15 0.90 -0.75 4.52 4.87 1ye9H1 MET 373 HB2 0.05 0.03 -0.05 -0.04 2.15 2.15 1ye9H1 MET 373 HB3 0.11 0.00 0.01 -0.04 2.03 2.11 1ye9H1 MET 373 HG2 0.16 -0.04 -0.30 -0.04 2.63 2.42 1ye9H1 MET 373 HG3 0.06 0.01 -0.14 -0.04 2.56 2.46 1ye9H1 MET 373 HE3 -0.11 -0.01 -0.12 -0.04 2.10 1.82 1ye9H1 VAL 374 H 0.04 0.22 0.14 -0.55 8.24 8.10 1ye9H1 VAL 374 HA 0.08 0.33 1.02 -0.75 4.13 4.81 1ye9H1 VAL 374 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 1ye9H1 VAL 374 HG13 0.12 0.03 -0.23 -0.04 0.97 0.85 1ye9H1 VAL 374 HG23 0.05 -0.00 -0.25 -0.04 0.95 0.71 1ye9H1 LEU 375 H 0.07 0.58 0.16 -0.55 8.37 8.62 1ye9H1 LEU 375 HA -0.06 0.13 0.89 -0.75 4.35 4.55 1ye9H1 LEU 375 HB2 0.06 0.05 0.20 -0.04 1.64 1.92 1ye9H1 LEU 375 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.55 1ye9H1 LEU 375 HG 0.01 0.02 -0.04 -0.04 1.64 1.59 1ye9H1 LEU 375 HD13 0.05 0.01 -0.28 -0.04 0.93 0.67 1ye9H1 LEU 375 HD23 0.16 0.00 -0.06 -0.04 0.89 0.95 1ye9H1 ASN 376 H -0.25 0.17 0.11 -0.55 8.53 8.02 1ye9H1 ASN 376 HA -1.21 0.24 0.92 -0.75 4.76 3.97 1ye9H1 ASN 376 HB2 -1.11 0.03 0.12 -0.04 2.88 1.88 1ye9H1 ASN 376 HB3 -0.71 -0.02 -0.17 -0.04 2.79 1.85 1ye9H1 ASN 376 HD21 -0.11 -0.00 -0.02 -0.04 7.03 6.86 1ye9H1 ASN 376 HD22 -0.13 -0.02 -0.05 -0.04 7.74 7.50 1ye9H1 ARG 377 H -0.25 0.12 -0.07 -0.55 8.46 7.70 1ye9H1 ARG 377 HA -0.27 0.14 0.81 -0.75 4.34 4.27 1ye9H1 ARG 377 HB2 -0.19 -0.02 -0.35 -0.04 1.90 1.30 1ye9H1 ARG 377 HB3 -0.15 -0.04 -0.00 -0.04 1.80 1.57 1ye9H1 ARG 377 HG2 -0.14 0.25 -0.09 -0.04 1.67 1.64 1ye9H1 ARG 377 HG3 -0.14 0.01 0.03 -0.04 1.67 1.54 1ye9H1 ARG 377 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.05 1ye9H1 ARG 377 HD3 -0.09 -0.04 -0.06 -0.04 3.22 3.00 1ye9H1 ASN 378 H -0.43 0.11 0.05 -0.55 8.53 7.72 1ye9H1 ASN 378 HA -0.37 0.06 0.50 -0.75 4.76 4.19 1ye9H1 ASN 378 HB2 -1.15 -0.02 0.09 -0.04 2.88 1.76 1ye9H1 ASN 378 HB3 -2.07 0.10 0.06 -0.04 2.79 0.83 1ye9H1 ASN 378 HD21 -1.57 0.08 0.12 -0.04 7.03 5.62 1ye9H1 ASN 378 HD22 -2.51 -0.00 0.02 -0.04 7.74 5.21 1ye9H1 PRO 379 HA -0.01 0.12 0.48 -0.51 4.44 4.52 1ye9H1 PRO 379 HB2 0.10 -0.15 -0.23 -0.04 2.28 1.97 1ye9H1 PRO 379 HB3 0.02 0.11 0.01 -0.04 2.02 2.11 1ye9H1 PRO 379 HG2 0.47 -0.03 -0.11 -0.04 2.03 2.31 1ye9H1 PRO 379 HG3 0.15 0.04 -0.03 -0.04 2.03 2.14 1ye9H1 PRO 379 HD2 0.01 0.05 0.20 -0.04 3.68 3.91 1ye9H1 PRO 379 HD3 0.00 0.20 0.12 -0.04 3.65 3.93 1ye9H1 ASP 380 H 0.05 0.13 0.08 -0.55 8.40 8.12 1ye9H1 ASP 380 HA 0.14 0.19 0.60 -0.75 4.63 4.81 1ye9H1 ASP 380 HB2 0.06 -0.04 0.09 -0.04 2.71 2.78 1ye9H1 ASP 380 HB3 0.08 -0.00 -0.02 -0.04 2.70 2.72 1ye9H1 ASN 381 H 0.11 0.12 -0.08 -0.55 8.53 8.14 1ye9H1 ASN 381 HA 0.18 0.21 0.84 -0.75 4.76 5.23 1ye9H1 ASN 381 HB2 0.11 0.12 -0.13 -0.04 2.88 2.94 1ye9H1 ASN 381 HB3 0.11 -0.02 0.08 -0.04 2.79 2.91 1ye9H1 ASN 381 HD21 0.12 0.01 0.02 -0.04 7.03 7.14 1ye9H1 ASN 381 HD22 0.12 0.15 0.08 -0.04 7.74 8.04 1ye9H1 PHE 382 H 0.30 0.25 0.04 -0.55 8.34 8.38 1ye9H1 PHE 382 HA 0.12 0.09 0.23 -0.75 4.62 4.31 1ye9H1 PHE 382 HB2 0.05 0.09 0.11 -0.04 3.15 3.36 1ye9H1 PHE 382 HB3 0.08 -0.05 0.17 -0.04 3.06 3.22 1ye9H1 PHE 382 HD2 0.10 0.01 -0.13 -0.04 7.28 7.21 1ye9H1 PHE 382 HE2 0.07 0.04 -0.03 -0.04 7.38 7.41 1ye9H1 PHE 382 HZ 0.05 0.05 -0.04 -0.04 7.32 7.34 1ye9H1 PHE 383 H 0.45 0.12 -0.06 -0.55 8.34 8.30 1ye9H1 PHE 383 HA 0.22 0.03 0.31 -0.75 4.62 4.42 1ye9H1 PHE 383 HB2 0.15 0.02 0.10 -0.04 3.15 3.38 1ye9H1 PHE 383 HB3 0.10 -0.04 0.10 -0.04 3.06 3.17 1ye9H1 PHE 383 HD2 0.07 -0.03 -0.09 -0.04 7.28 7.18 1ye9H1 PHE 383 HE2 0.02 0.04 -0.05 -0.04 7.38 7.35 1ye9H1 PHE 383 HZ 0.01 0.08 -0.05 -0.04 7.32 7.32 1ye9H1 ALA 384 H 0.25 0.01 -0.21 -0.55 8.40 7.90 1ye9H1 ALA 384 HA 0.03 0.08 0.19 -0.75 4.34 3.89 1ye9H1 ALA 384 HB3 0.11 -0.00 0.06 -0.04 1.41 1.53 1ye9H1 GLU 385 H -0.05 0.32 -0.44 -0.55 8.60 7.89 1ye9H1 GLU 385 HA -0.08 0.16 0.70 -0.75 4.29 4.32 1ye9H1 GLU 385 HB2 -0.01 0.09 0.06 -0.04 2.09 2.19 1ye9H1 GLU 385 HB3 -0.04 0.04 -0.09 -0.04 1.99 1.85 1ye9H1 GLU 385 HG2 -0.02 0.09 -0.03 -0.04 2.34 2.33 1ye9H1 GLU 385 HG3 0.00 -0.05 -0.16 -0.04 2.34 2.10 1ye9H1 ASN 386 H -0.26 0.43 0.22 -0.55 8.53 8.37 1ye9H1 ASN 386 HA -0.17 0.13 0.71 -0.75 4.76 4.67 1ye9H1 ASN 386 HB2 -0.52 -0.05 0.12 -0.04 2.88 2.38 1ye9H1 ASN 386 HB3 -1.39 -0.01 0.21 -0.04 2.79 1.57 1ye9H1 ASN 386 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1ye9H1 ASN 386 HD22 -0.63 -0.05 0.00 -0.04 7.74 7.02 1ye9H1 GLU 387 H -0.37 0.24 0.13 -0.55 8.60 8.06 1ye9H1 GLU 387 HA -0.08 -0.00 0.21 -0.75 4.29 3.66 1ye9H1 GLU 387 HB2 0.08 -0.15 0.11 -0.04 2.09 2.08 1ye9H1 GLU 387 HB3 -0.63 0.13 0.15 -0.04 1.99 1.60 1ye9H1 GLU 387 HG2 0.14 -0.06 -0.01 -0.04 2.34 2.37 1ye9H1 GLU 387 HG3 -0.10 0.10 -0.11 -0.04 2.34 2.20 1ye9H1 GLN 388 H -0.37 0.28 -0.32 -0.55 8.47 7.51 1ye9H1 GLN 388 HA -0.19 0.10 0.39 -0.75 4.36 3.89 1ye9H1 GLN 388 HB2 -0.23 0.21 -0.09 -0.04 2.15 2.00 1ye9H1 GLN 388 HB3 -0.14 -0.04 0.09 -0.04 2.02 1.89 1ye9H1 GLN 388 HG2 -0.36 0.02 -0.05 -0.04 2.40 1.97 1ye9H1 GLN 388 HG3 -1.00 -0.02 -0.09 -0.04 2.39 1.25 1ye9H1 GLN 388 HE21 0.04 -0.10 0.05 -0.04 6.97 6.92 1ye9H1 GLN 388 HE22 -0.12 0.41 0.16 -0.04 7.69 8.09 1ye9H1 ALA 389 H -0.12 0.41 -0.56 -0.55 8.40 7.58 1ye9H1 ALA 389 HA -0.16 0.01 0.49 -0.75 4.34 3.93 1ye9H1 ALA 389 HB3 -0.20 0.05 0.06 -0.04 1.41 1.28 1ye9H1 ALA 390 H -0.22 0.20 0.06 -0.55 8.40 7.89 1ye9H1 ALA 390 HA 0.03 0.11 0.83 -0.75 4.34 4.55 1ye9H1 ALA 390 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 1ye9H1 PHE 391 H 0.33 0.18 0.10 -0.55 8.34 8.40 1ye9H1 PHE 391 HA 0.11 0.18 0.75 -0.75 4.62 4.91 1ye9H1 PHE 391 HB2 0.04 -0.03 0.05 -0.04 3.15 3.17 1ye9H1 PHE 391 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.94 1ye9H1 PHE 391 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 1ye9H1 PHE 391 HE2 -0.02 0.04 -0.07 -0.04 7.38 7.28 1ye9H1 PHE 391 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20 1ye9H1 HIS 392 H 0.18 0.30 0.13 -0.55 8.41 8.48 1ye9H1 HIS 392 HA -0.44 0.14 0.78 -0.75 4.63 4.36 1ye9H1 HIS 392 HB2 -0.10 0.20 -0.32 -0.04 3.26 3.00 1ye9H1 HIS 392 HB3 -0.89 0.04 -0.05 -0.04 3.20 2.26 1ye9H1 HIS 392 HD2 -0.38 0.01 -0.27 -0.04 6.97 6.28 1ye9H1 HIS 392 HE1 0.12 -0.17 -0.15 -0.04 7.75 7.50 1ye9H1 PRO 393 HA -0.14 0.18 0.40 -0.51 4.44 4.37 1ye9H1 PRO 393 HB2 -0.20 0.03 -0.06 -0.04 2.28 2.00 1ye9H1 PRO 393 HB3 -0.27 0.03 0.07 -0.04 2.02 1.81 1ye9H1 PRO 393 HG2 -0.64 0.03 -0.07 -0.04 2.03 1.31 1ye9H1 PRO 393 HG3 -0.62 0.03 0.02 -0.04 2.03 1.42 1ye9H1 PRO 393 HD2 -1.80 0.11 0.22 -0.04 3.68 2.17 1ye9H1 PRO 393 HD3 -1.20 0.17 0.09 -0.04 3.65 2.66 1ye9H1 GLY 394 H -1.01 0.09 -0.34 -0.55 8.43 6.63 1ye9H1 GLY 394 HA2 0.15 0.06 0.45 -0.51 4.01 4.17 1ye9H1 GLY 394 HA3 0.16 0.05 0.24 -0.51 4.01 3.95 1ye9H1 HIS 395 H 0.08 0.29 -0.72 -0.55 8.41 7.52 1ye9H1 HIS 395 HA 0.07 0.06 0.57 -0.75 4.63 4.58 1ye9H1 HIS 395 HB2 0.08 0.38 0.31 -0.04 3.26 4.00 1ye9H1 HIS 395 HB3 0.04 -0.01 0.11 -0.04 3.20 3.29 1ye9H1 HIS 395 HD2 0.07 0.03 -0.16 -0.04 6.97 6.87 1ye9H1 HIS 395 HE1 0.17 0.05 -0.06 -0.04 7.75 7.86 1ye9H1 ILE 396 H 0.07 0.26 0.13 -0.55 8.25 8.16 1ye9H1 ILE 396 HA 0.04 0.18 0.80 -0.75 4.18 4.45 1ye9H1 ILE 396 HB -0.04 -0.11 0.06 -0.04 1.89 1.76 1ye9H1 ILE 396 HG12 -0.12 0.09 -0.09 -0.04 1.49 1.33 1ye9H1 ILE 396 HG13 -0.13 0.03 -0.30 -0.04 1.21 0.77 1ye9H1 ILE 396 HG23 0.01 0.02 -0.25 -0.04 0.93 0.66 1ye9H1 ILE 396 HD13 -0.73 -0.02 -0.24 -0.04 0.88 -0.15 1ye9H1 VAL 397 H 0.05 0.18 0.15 -0.55 8.24 8.07 1ye9H1 VAL 397 HA 0.09 0.21 0.84 -0.75 4.13 4.51 1ye9H1 VAL 397 HB 0.07 0.09 0.05 -0.04 2.12 2.29 1ye9H1 VAL 397 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 1ye9H1 VAL 397 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.85 1ye9H1 PRO 398 HA -0.01 0.03 0.49 -0.51 4.44 4.45 1ye9H1 PRO 398 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 1ye9H1 PRO 398 HB3 -0.03 0.06 0.03 -0.04 2.02 2.05 1ye9H1 PRO 398 HG2 0.10 0.17 -0.02 -0.04 2.03 2.24 1ye9H1 PRO 398 HG3 0.25 -0.03 -0.08 -0.04 2.03 2.13 1ye9H1 PRO 398 HD2 0.10 0.10 0.19 -0.04 3.68 4.03 1ye9H1 PRO 398 HD3 0.19 0.15 0.21 -0.04 3.65 4.16 1ye9H1 GLY 399 H -0.10 0.20 0.22 -0.55 8.43 8.20 1ye9H1 GLY 399 HA2 -0.05 -0.04 0.38 -0.51 4.01 3.79 1ye9H1 GLY 399 HA3 -0.01 0.20 0.89 -0.51 4.01 4.58 1ye9H1 LEU 400 H 0.02 0.56 0.00 -0.55 8.37 8.40 1ye9H1 LEU 400 HA -0.09 0.14 0.91 -0.75 4.35 4.56 1ye9H1 LEU 400 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.65 1ye9H1 LEU 400 HB3 -0.09 -0.00 0.13 -0.04 1.64 1.64 1ye9H1 LEU 400 HG -0.00 -0.00 -0.14 -0.04 1.64 1.46 1ye9H1 LEU 400 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 1ye9H1 LEU 400 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.78 1ye9H1 ASP 401 H -0.14 0.35 0.25 -0.55 8.40 8.31 1ye9H1 ASP 401 HA -0.35 0.08 0.32 -0.75 4.63 3.93 1ye9H1 ASP 401 HB2 -0.11 0.07 -0.20 -0.04 2.71 2.43 1ye9H1 ASP 401 HB3 -0.08 0.05 0.00 -0.04 2.70 2.64 1ye9H1 PHE 402 H -0.20 0.09 0.14 -0.55 8.34 7.81 1ye9H1 PHE 402 HA 0.02 0.16 0.59 -0.75 4.62 4.62 1ye9H1 PHE 402 HB2 0.06 0.01 -0.03 -0.04 3.15 3.15 1ye9H1 PHE 402 HB3 0.03 -0.01 0.16 -0.04 3.06 3.19 1ye9H1 PHE 402 HD2 0.05 -0.01 -0.04 -0.04 7.28 7.24 1ye9H1 PHE 402 HE2 0.01 0.13 -0.05 -0.04 7.38 7.43 1ye9H1 PHE 402 HZ -0.01 0.15 0.01 -0.04 7.32 7.43 1ye9H1 THR 403 H 0.20 0.18 0.22 -0.55 8.28 8.33 1ye9H1 THR 403 HA 0.12 0.21 0.66 -0.75 4.39 4.63 1ye9H1 THR 403 HB 0.06 -0.04 0.16 -0.04 4.32 4.45 1ye9H1 THR 403 HG23 0.03 0.05 -0.19 -0.04 1.22 1.07 1ye9H1 ASN 404 H 0.09 0.17 0.10 -0.55 8.53 8.34 1ye9H1 ASN 404 HA 0.07 0.18 0.28 -0.75 4.76 4.54 1ye9H1 ASN 404 HB2 0.08 -0.02 0.09 -0.04 2.88 3.00 1ye9H1 ASN 404 HB3 0.06 0.02 0.19 -0.04 2.79 3.01 1ye9H1 ASN 404 HD21 0.07 0.05 -0.03 -0.04 7.03 7.08 1ye9H1 ASN 404 HD22 0.07 -0.01 0.02 -0.04 7.74 7.78 1ye9H1 ASP 405 H 0.08 0.05 -0.60 -0.55 8.40 7.38 1ye9H1 ASP 405 HA 0.15 0.23 0.57 -0.75 4.63 4.83 1ye9H1 ASP 405 HB2 0.06 0.07 0.15 -0.04 2.71 2.94 1ye9H1 ASP 405 HB3 0.06 -0.02 0.16 -0.04 2.70 2.85 1ye9H1 PRO 406 HA 0.03 0.08 0.33 -0.51 4.44 4.36 1ye9H1 PRO 406 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 1ye9H1 PRO 406 HB3 -0.01 0.08 0.17 -0.04 2.02 2.22 1ye9H1 PRO 406 HG2 0.16 0.01 0.09 -0.04 2.03 2.25 1ye9H1 PRO 406 HG3 -0.06 0.01 0.14 -0.04 2.03 2.08 1ye9H1 PRO 406 HD2 0.31 0.23 0.35 -0.04 3.68 4.54 1ye9H1 PRO 406 HD3 0.20 0.20 0.35 -0.04 3.65 4.36 1ye9H1 LEU 407 H 0.08 0.12 -0.23 -0.55 8.37 7.79 1ye9H1 LEU 407 HA 0.03 0.15 0.75 -0.75 4.35 4.54 1ye9H1 LEU 407 HB2 0.05 0.02 0.12 -0.04 1.64 1.79 1ye9H1 LEU 407 HB3 0.03 -0.07 0.12 -0.04 1.64 1.69 1ye9H1 LEU 407 HG 0.03 0.00 -0.13 -0.04 1.64 1.50 1ye9H1 LEU 407 HD13 0.02 0.00 0.05 -0.04 0.93 0.97 1ye9H1 LEU 407 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 1ye9H1 LEU 408 H 0.03 0.10 -0.02 -0.55 8.37 7.93 1ye9H1 LEU 408 HA -0.01 0.05 0.44 -0.75 4.35 4.08 1ye9H1 LEU 408 HB2 0.01 0.02 0.12 -0.04 1.64 1.74 1ye9H1 LEU 408 HB3 0.02 0.06 0.16 -0.04 1.64 1.84 1ye9H1 LEU 408 HG -0.06 0.07 -0.26 -0.04 1.64 1.35 1ye9H1 LEU 408 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 1ye9H1 LEU 408 HD23 0.12 -0.01 0.05 -0.04 0.89 1.01 1ye9H1 GLN 409 H 0.00 0.48 -0.22 -0.55 8.47 8.19 1ye9H1 GLN 409 HA -0.09 0.05 0.22 -0.75 4.36 3.78 1ye9H1 GLN 409 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1ye9H1 GLN 409 HB3 -0.02 -0.00 -0.07 -0.04 2.02 1.88 1ye9H1 GLN 409 HG2 0.01 0.13 -0.16 -0.04 2.40 2.35 1ye9H1 GLN 409 HG3 0.01 0.01 -0.18 -0.04 2.39 2.20 1ye9H1 GLN 409 HE21 0.03 -0.04 -0.11 -0.04 6.97 6.81 1ye9H1 GLN 409 HE22 0.03 0.27 0.00 -0.04 7.69 7.94 1ye9H1 GLY 410 H 0.01 0.32 -0.29 -0.55 8.43 7.92 1ye9H1 GLY 410 HA2 0.04 0.05 0.47 -0.51 4.01 4.06 1ye9H1 GLY 410 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 1ye9H1 ARG 411 H 0.04 0.52 -0.14 -0.55 8.46 8.32 1ye9H1 ARG 411 HA 0.15 -0.04 0.34 -0.75 4.34 4.03 1ye9H1 ARG 411 HB2 0.03 0.14 0.24 -0.04 1.90 2.27 1ye9H1 ARG 411 HB3 0.08 -0.06 -0.00 -0.04 1.80 1.77 1ye9H1 ARG 411 HG2 0.36 -0.04 0.06 -0.04 1.67 2.01 1ye9H1 ARG 411 HG3 0.10 0.05 0.00 -0.04 1.67 1.78 1ye9H1 ARG 411 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.12 1ye9H1 ARG 411 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1ye9H1 LEU 412 H 0.01 0.36 -0.99 -0.55 8.37 7.21 1ye9H1 LEU 412 HA -0.04 -0.07 0.08 -0.75 4.35 3.56 1ye9H1 LEU 412 HB2 -0.09 0.37 0.11 -0.04 1.64 1.99 1ye9H1 LEU 412 HB3 -0.13 -0.05 0.05 -0.04 1.64 1.47 1ye9H1 LEU 412 HG -0.29 0.21 -0.11 -0.04 1.64 1.40 1ye9H1 LEU 412 HD13 -1.00 -0.02 -0.04 -0.04 0.93 -0.17 1ye9H1 LEU 412 HD23 -0.35 -0.03 -0.17 -0.04 0.89 0.29 1ye9H1 PHE 413 H 0.22 0.71 -0.27 -0.55 8.34 8.45 1ye9H1 PHE 413 HA 0.03 0.12 0.68 -0.75 4.62 4.69 1ye9H1 PHE 413 HB2 -0.00 -0.00 0.09 -0.04 3.15 3.19 1ye9H1 PHE 413 HB3 0.00 0.14 0.19 -0.04 3.06 3.35 1ye9H1 PHE 413 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 1ye9H1 PHE 413 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.30 1ye9H1 PHE 413 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25 1ye9H1 SER 414 H 0.14 0.35 0.01 -0.55 8.46 8.42 1ye9H1 SER 414 HA -0.36 0.03 0.46 -0.75 4.49 3.87 1ye9H1 SER 414 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1ye9H1 SER 414 HB3 -0.05 0.11 0.16 -0.04 3.93 4.11 1ye9H1 TYR 415 H 0.48 0.43 -0.01 -0.55 8.29 8.64 1ye9H1 TYR 415 HA 0.04 0.08 0.33 -0.75 4.56 4.25 1ye9H1 TYR 415 HB2 7.48 -0.05 0.07 -0.04 3.06 10.52 1ye9H1 TYR 415 HB3 0.53 0.14 0.18 -0.04 2.98 3.78 1ye9H1 TYR 415 HD2 -0.02 0.32 0.17 -0.04 7.15 7.58 1ye9H1 TYR 415 HE2 -0.04 -0.03 0.05 -0.04 6.85 6.79 1ye9H1 THR 416 H -0.25 0.07 -0.84 -0.55 8.28 6.72 1ye9H1 THR 416 HA -0.32 0.22 0.70 -0.75 4.39 4.23 1ye9H1 THR 416 HB -0.31 0.08 -0.00 -0.04 4.32 4.04 1ye9H1 THR 416 HG23 -0.14 -0.01 -0.16 -0.04 1.22 0.87 1ye9H1 ASP 417 H -0.39 0.21 0.08 -0.55 8.40 7.75 1ye9H1 ASP 417 HA -0.23 0.04 0.37 -0.75 4.63 4.06 1ye9H1 ASP 417 HB2 -0.82 0.11 0.19 -0.04 2.71 2.15 1ye9H1 ASP 417 HB3 -0.43 0.04 0.25 -0.04 2.70 2.52 1ye9H1 THR 418 H -0.24 0.50 -0.18 -0.55 8.28 7.81 1ye9H1 THR 418 HA -0.14 -0.00 0.11 -0.75 4.39 3.60 1ye9H1 THR 418 HB -0.19 0.11 0.11 -0.04 4.32 4.31 1ye9H1 THR 418 HG23 -0.16 0.01 -0.25 -0.04 1.22 0.77 1ye9H1 GLN 419 H -0.30 0.30 -0.54 -0.55 8.47 7.39 1ye9H1 GLN 419 HA -0.30 0.04 0.37 -0.75 4.36 3.72 1ye9H1 GLN 419 HB2 -0.91 0.12 0.01 -0.04 2.15 1.33 1ye9H1 GLN 419 HB3 -1.25 -0.01 0.02 -0.04 2.02 0.73 1ye9H1 GLN 419 HG2 -0.43 0.15 0.00 -0.04 2.40 2.07 1ye9H1 GLN 419 HG3 -0.90 0.01 0.00 -0.04 2.39 1.47 1ye9H1 GLN 419 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.81 1ye9H1 GLN 419 HE22 -0.07 0.24 0.01 -0.04 7.69 7.84 1ye9H1 ILE 420 H -0.18 0.53 -0.28 -0.55 8.25 7.76 1ye9H1 ILE 420 HA -0.05 0.02 0.15 -0.75 4.18 3.55 1ye9H1 ILE 420 HB -0.07 0.16 0.12 -0.04 1.89 2.06 1ye9H1 ILE 420 HG12 -0.08 0.17 0.06 -0.04 1.49 1.61 1ye9H1 ILE 420 HG13 -0.01 -0.05 -0.00 -0.04 1.21 1.10 1ye9H1 ILE 420 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.73 1ye9H1 ILE 420 HD13 0.05 -0.03 -0.25 -0.04 0.88 0.62 1ye9H1 SER 421 H -0.08 0.24 -0.20 -0.55 8.46 7.87 1ye9H1 SER 421 HA -0.02 0.16 0.89 -0.75 4.49 4.76 1ye9H1 SER 421 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 1ye9H1 SER 421 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.85 1ye9H1 ARG 422 H -0.09 0.42 0.03 -0.55 8.46 8.27 1ye9H1 ARG 422 HA -0.03 0.04 0.46 -0.75 4.34 4.06 1ye9H1 ARG 422 HB2 -0.07 -0.03 0.10 -0.04 1.90 1.86 1ye9H1 ARG 422 HB3 -0.11 0.02 0.06 -0.04 1.80 1.73 1ye9H1 ARG 422 HG2 -0.05 0.07 -0.13 -0.04 1.67 1.52 1ye9H1 ARG 422 HG3 -0.02 -0.06 0.07 -0.04 1.67 1.63 1ye9H1 ARG 422 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1ye9H1 ARG 422 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.06 1ye9H1 LEU 423 H -0.08 0.67 -0.12 -0.55 8.37 8.29 1ye9H1 LEU 423 HA -0.01 0.21 0.92 -0.75 4.35 4.71 1ye9H1 LEU 423 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 1ye9H1 LEU 423 HB3 0.05 -0.03 0.14 -0.04 1.64 1.76 1ye9H1 LEU 423 HG -0.12 -0.12 -0.19 -0.04 1.64 1.16 1ye9H1 LEU 423 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 1ye9H1 LEU 423 HD23 -0.06 0.08 -0.13 -0.04 0.89 0.74 1ye9H1 GLY 424 H -0.02 0.08 -0.44 -0.55 8.43 7.50 1ye9H1 GLY 424 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 1ye9H1 GLY 424 HA3 0.01 -0.01 0.06 -0.51 4.01 3.55 1ye9H1 GLY 425 H 0.03 0.16 -0.03 -0.55 8.43 8.05 1ye9H1 GLY 425 HA2 0.06 -0.02 0.31 -0.51 4.01 3.84 1ye9H1 GLY 425 HA3 0.08 0.18 0.96 -0.51 4.01 4.71 1ye9H1 PRO 426 HA 0.34 0.12 0.40 -0.51 4.44 4.79 1ye9H1 PRO 426 HB2 0.09 0.06 0.13 -0.04 2.28 2.52 1ye9H1 PRO 426 HB3 0.10 0.00 0.08 -0.04 2.02 2.16 1ye9H1 PRO 426 HG2 0.08 0.14 -0.03 -0.04 2.03 2.18 1ye9H1 PRO 426 HG3 0.06 0.00 0.08 -0.04 2.03 2.13 1ye9H1 PRO 426 HD2 0.08 0.16 0.14 -0.04 3.68 4.02 1ye9H1 PRO 426 HD3 0.07 0.07 0.26 -0.04 3.65 4.00 1ye9H1 ASN 427 H 0.14 0.22 -0.61 -0.55 8.53 7.73 1ye9H1 ASN 427 HA -0.01 0.17 0.86 -0.75 4.76 5.03 1ye9H1 ASN 427 HB2 0.04 0.27 -0.10 -0.04 2.88 3.05 1ye9H1 ASN 427 HB3 -0.09 -0.07 0.13 -0.04 2.79 2.72 1ye9H1 ASN 427 HD21 0.04 0.37 -0.20 -0.04 7.03 7.20 1ye9H1 ASN 427 HD22 0.04 0.31 -0.70 -0.04 7.74 7.34 1ye9H1 PHE 428 H 0.25 0.19 -0.32 -0.55 8.34 7.91 1ye9H1 PHE 428 HA -0.03 0.14 0.34 -0.75 4.62 4.31 1ye9H1 PHE 428 HB2 -0.02 0.05 0.07 -0.04 3.15 3.20 1ye9H1 PHE 428 HB3 -0.01 0.13 0.02 -0.04 3.06 3.16 1ye9H1 PHE 428 HD2 0.01 0.07 -0.08 -0.04 7.28 7.24 1ye9H1 PHE 428 HE2 0.03 0.01 -0.06 -0.04 7.38 7.32 1ye9H1 PHE 428 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.21 1ye9H1 HIS 429 H -0.50 0.07 -0.43 -0.55 8.41 7.00 1ye9H1 HIS 429 HA -0.34 0.16 0.39 -0.75 4.63 4.08 1ye9H1 HIS 429 HB2 -0.49 0.09 0.02 -0.04 3.26 2.84 1ye9H1 HIS 429 HB3 -0.73 -0.03 0.00 -0.04 3.20 2.39 1ye9H1 HIS 429 HD2 -0.74 0.03 -0.14 -0.04 6.97 6.07 1ye9H1 HIS 429 HE1 -0.14 0.06 0.03 -0.04 7.75 7.65 1ye9H1 GLU 430 H -0.46 0.45 -0.51 -0.55 8.60 7.54 1ye9H1 GLU 430 HA -0.28 0.11 0.44 -0.75 4.29 3.81 1ye9H1 GLU 430 HB2 -0.26 0.29 0.14 -0.04 2.09 2.22 1ye9H1 GLU 430 HB3 -0.15 -0.08 0.10 -0.04 1.99 1.82 1ye9H1 GLU 430 HG2 -0.28 0.05 -0.01 -0.04 2.34 2.06 1ye9H1 GLU 430 HG3 -0.92 -0.02 -0.03 -0.04 2.34 1.33 1ye9H1 ILE 431 H -0.10 0.23 -0.37 -0.55 8.25 7.46 1ye9H1 ILE 431 HA -0.01 0.04 0.45 -0.75 4.18 3.90 1ye9H1 ILE 431 HB -0.02 0.07 0.08 -0.04 1.89 1.99 1ye9H1 ILE 431 HG12 0.03 -0.05 0.05 -0.04 1.49 1.48 1ye9H1 ILE 431 HG13 0.01 -0.03 0.09 -0.04 1.21 1.24 1ye9H1 ILE 431 HG23 -0.02 -0.05 0.05 -0.04 0.93 0.87 1ye9H1 ILE 431 HD13 0.04 0.03 0.09 -0.04 0.88 1.00 1ye9H1 PRO 432 HA -0.02 0.14 0.38 -0.51 4.44 4.42 1ye9H1 PRO 432 HB2 -0.01 -0.06 0.12 -0.04 2.28 2.29 1ye9H1 PRO 432 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1ye9H1 PRO 432 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 1ye9H1 PRO 432 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 1ye9H1 PRO 432 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1ye9H1 PRO 432 HD3 0.00 0.18 0.27 -0.04 3.65 4.06 1ye9H1 ILE 433 H -0.04 0.13 -0.06 -0.55 8.25 7.72 1ye9H1 ILE 433 HA -0.05 0.06 0.24 -0.75 4.18 3.67 1ye9H1 ILE 433 HB -0.06 -0.11 0.13 -0.04 1.89 1.80 1ye9H1 ILE 433 HG12 -0.11 0.10 0.05 -0.04 1.49 1.49 1ye9H1 ILE 433 HG13 -0.10 0.04 0.16 -0.04 1.21 1.27 1ye9H1 ILE 433 HG23 -0.10 0.04 -0.16 -0.04 0.93 0.67 1ye9H1 ILE 433 HD13 -0.05 -0.05 0.01 -0.04 0.88 0.76 1ye9H1 ASN 434 H -0.06 0.19 -0.53 -0.55 8.53 7.58 1ye9H1 ASN 434 HA -0.11 0.11 0.89 -0.75 4.76 4.90 1ye9H1 ASN 434 HB2 -0.05 0.17 0.06 -0.04 2.88 3.03 1ye9H1 ASN 434 HB3 -0.04 -0.09 0.09 -0.04 2.79 2.71 1ye9H1 ASN 434 HD21 0.05 0.20 0.07 -0.04 7.03 7.31 1ye9H1 ASN 434 HD22 0.16 0.27 0.03 -0.04 7.74 8.15 1ye9H1 ARG 435 H -0.07 0.25 -0.07 -0.55 8.46 8.02 1ye9H1 ARG 435 HA -0.15 0.14 0.45 -0.75 4.34 4.03 1ye9H1 ARG 435 HB2 -0.05 0.05 -0.06 -0.04 1.90 1.80 1ye9H1 ARG 435 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.78 1ye9H1 ARG 435 HG2 0.18 0.24 -0.04 -0.04 1.67 2.02 1ye9H1 ARG 435 HG3 0.07 -0.04 0.07 -0.04 1.67 1.72 1ye9H1 ARG 435 HD2 0.13 -0.08 -0.00 -0.04 3.22 3.23 1ye9H1 ARG 435 HD3 0.07 -0.04 0.01 -0.04 3.22 3.22 1ye9H1 PRO 436 HA -0.04 0.01 0.49 -0.51 4.44 4.40 1ye9H1 PRO 436 HB2 0.17 0.08 -0.13 -0.04 2.28 2.36 1ye9H1 PRO 436 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.00 1ye9H1 PRO 436 HG2 -0.33 -0.04 0.03 -0.04 2.03 1.65 1ye9H1 PRO 436 HG3 -0.22 0.03 0.10 -0.04 2.03 1.91 1ye9H1 PRO 436 HD2 -0.43 0.04 0.21 -0.04 3.68 3.45 1ye9H1 PRO 436 HD3 -0.28 0.24 0.27 -0.04 3.65 3.85 1ye9H1 THR 437 H 0.01 0.04 0.16 -0.55 8.28 7.94 1ye9H1 THR 437 HA 0.03 0.25 0.88 -0.75 4.39 4.80 1ye9H1 THR 437 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 1ye9H1 THR 437 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 1ye9H1 CYS 438 H 0.05 -0.02 -0.04 -0.55 8.50 7.94 1ye9H1 CYS 438 HA 0.02 0.11 0.66 -0.75 4.58 4.61 1ye9H1 CYS 438 HB2 0.04 0.09 0.17 -0.04 2.97 3.23 1ye9H1 CYS 438 HB3 0.03 -0.07 0.09 -0.04 2.97 2.98 1ye9H1 PRO 439 HA -0.09 0.10 0.58 -0.51 4.44 4.53 1ye9H1 PRO 439 HB2 0.14 0.00 -0.03 -0.04 2.28 2.35 1ye9H1 PRO 439 HB3 0.14 0.02 0.06 -0.04 2.02 2.19 1ye9H1 PRO 439 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1ye9H1 PRO 439 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 1ye9H1 PRO 439 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 1ye9H1 PRO 439 HD3 0.03 0.10 0.21 -0.04 3.65 3.95 1ye9H1 TYR 440 H -0.67 0.24 0.12 -0.55 8.29 7.43 1ye9H1 TYR 440 HA -0.03 0.12 0.39 -0.75 4.56 4.28 1ye9H1 TYR 440 HB2 -0.13 -0.03 -0.02 -0.04 3.06 2.84 1ye9H1 TYR 440 HB3 -0.09 0.08 0.03 -0.04 2.98 2.96 1ye9H1 TYR 440 HD2 -0.11 0.00 -0.18 -0.04 7.15 6.83 1ye9H1 TYR 440 HE2 -0.05 0.06 -0.02 -0.04 6.85 6.81 1ye9H1 HIS 441 H 0.12 0.28 0.09 -0.55 8.41 8.36 1ye9H1 HIS 441 HA -0.02 0.12 0.67 -0.75 4.63 4.64 1ye9H1 HIS 441 HB2 -0.04 -0.01 0.01 -0.04 3.26 3.19 1ye9H1 HIS 441 HB3 -0.10 0.05 0.09 -0.04 3.20 3.19 1ye9H1 HIS 441 HD2 -0.10 -0.03 0.05 -0.04 6.97 6.84 1ye9H1 HIS 441 HE1 -0.14 -0.03 -0.05 -0.04 7.75 7.48 1ye9H1 ASN 442 H -0.06 0.28 0.18 -0.55 8.53 8.39 1ye9H1 ASN 442 HA -0.18 0.16 0.33 -0.75 4.76 4.32 1ye9H1 ASN 442 HB2 0.05 -0.17 0.21 -0.04 2.88 2.93 1ye9H1 ASN 442 HB3 0.01 0.19 0.08 -0.04 2.79 3.03 1ye9H1 ASN 442 HD21 -0.09 0.04 -0.10 -0.04 7.03 6.84 1ye9H1 ASN 442 HD22 -0.05 0.06 -0.12 -0.04 7.74 7.59 1ye9H1 PHE 443 H 0.19 0.12 0.08 -0.55 8.34 8.18 1ye9H1 PHE 443 HA 0.04 0.28 0.98 -0.75 4.62 5.16 1ye9H1 PHE 443 HB2 0.03 -0.07 -0.06 -0.04 3.15 3.02 1ye9H1 PHE 443 HB3 0.04 0.27 -0.20 -0.04 3.06 3.13 1ye9H1 PHE 443 HD2 -0.01 -0.07 -0.24 -0.04 7.28 6.91 1ye9H1 PHE 443 HE2 -0.06 0.02 -0.17 -0.04 7.38 7.13 1ye9H1 PHE 443 HZ -0.05 0.07 -0.50 -0.04 7.32 6.80 1ye9H1 GLN 444 H 0.07 -0.03 -0.10 -0.55 8.47 7.86 1ye9H1 GLN 444 HA 0.09 0.06 0.61 -0.75 4.36 4.36 1ye9H1 GLN 444 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 1ye9H1 GLN 444 HB3 0.03 0.08 -0.00 -0.04 2.02 2.09 1ye9H1 GLN 444 HG2 0.05 0.03 0.03 -0.04 2.40 2.46 1ye9H1 GLN 444 HG3 0.05 -0.13 0.04 -0.04 2.39 2.31 1ye9H1 GLN 444 HE21 -0.07 0.04 -0.01 -0.04 6.97 6.88 1ye9H1 GLN 444 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 1ye9H1 ARG 445 H 0.07 0.15 0.19 -0.55 8.46 8.31 1ye9H1 ARG 445 HA 0.05 0.19 0.81 -0.75 4.34 4.64 1ye9H1 ARG 445 HB2 0.07 -0.04 0.03 -0.04 1.90 1.91 1ye9H1 ARG 445 HB3 0.05 -0.05 0.06 -0.04 1.80 1.82 1ye9H1 ARG 445 HG2 0.10 0.17 -0.52 -0.04 1.67 1.38 1ye9H1 ARG 445 HG3 0.08 -0.06 -0.07 -0.04 1.67 1.59 1ye9H1 ARG 445 HD2 0.05 -0.10 0.05 -0.04 3.22 3.18 1ye9H1 ARG 445 HD3 0.05 0.32 0.11 -0.04 3.22 3.67 1ye9H1 ASP 446 H 0.04 0.13 0.13 -0.55 8.40 8.15 1ye9H1 ASP 446 HA 0.03 0.04 0.32 -0.75 4.63 4.26 1ye9H1 ASP 446 HB2 0.04 0.21 -0.25 -0.04 2.71 2.67 1ye9H1 ASP 446 HB3 0.03 -0.16 0.13 -0.04 2.70 2.66 1ye9H1 GLY 447 H 0.04 0.00 0.10 -0.55 8.43 8.03 1ye9H1 GLY 447 HA2 0.04 -0.05 0.41 -0.51 4.01 3.90 1ye9H1 GLY 447 HA3 0.05 0.22 0.70 -0.51 4.01 4.47 1ye9H1 MET 448 H 0.05 0.08 0.16 -0.55 8.47 8.22 1ye9H1 MET 448 HA 0.06 -0.04 0.32 -0.75 4.52 4.10 1ye9H1 MET 448 HB2 0.05 -0.08 0.19 -0.04 2.15 2.27 1ye9H1 MET 448 HB3 0.07 0.21 0.21 -0.04 2.03 2.47 1ye9H1 MET 448 HG2 0.05 0.13 0.06 -0.04 2.63 2.82 1ye9H1 MET 448 HG3 0.10 -0.02 0.00 -0.04 2.56 2.60 1ye9H1 MET 448 HE3 0.03 0.00 0.04 -0.04 2.10 2.13 1ye9H1 HIS 449 H 0.13 0.04 0.16 -0.55 8.41 8.19 1ye9H1 HIS 449 HA 0.01 -0.01 0.30 -0.75 4.63 4.18 1ye9H1 HIS 449 HB2 0.02 0.00 -0.14 -0.04 3.26 3.10 1ye9H1 HIS 449 HB3 0.01 0.00 0.13 -0.04 3.20 3.30 1ye9H1 HIS 449 HD2 0.00 0.02 -0.02 -0.04 6.97 6.93 1ye9H1 HIS 449 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 1ye9H1 ARG 450 H -0.01 0.06 -0.16 -0.55 8.46 7.79 1ye9H1 ARG 450 HA -0.04 0.11 0.64 -0.75 4.34 4.30 1ye9H1 ARG 450 HB2 0.01 0.17 -0.12 -0.04 1.90 1.91 1ye9H1 ARG 450 HB3 -0.02 -0.10 0.02 -0.04 1.80 1.67 1ye9H1 ARG 450 HG2 0.00 -0.08 -0.03 -0.04 1.67 1.53 1ye9H1 ARG 450 HG3 -0.03 0.03 -0.32 -0.04 1.67 1.32 1ye9H1 ARG 450 HD2 -0.02 -0.16 0.06 -0.04 3.22 3.06 1ye9H1 ARG 450 HD3 0.02 0.18 -0.04 -0.04 3.22 3.33 1ye9H1 MET 451 H -0.08 0.08 0.17 -0.55 8.47 8.10 1ye9H1 MET 451 HA -0.10 0.17 0.85 -0.75 4.52 4.68 1ye9H1 MET 451 HB2 -0.07 -0.05 0.15 -0.04 2.15 2.14 1ye9H1 MET 451 HB3 -0.06 -0.02 0.01 -0.04 2.03 1.91 1ye9H1 MET 451 HG2 -0.11 0.17 -0.07 -0.04 2.63 2.58 1ye9H1 MET 451 HG3 -0.05 0.06 -0.03 -0.04 2.56 2.49 1ye9H1 MET 451 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.00 1ye9H1 GLY 452 H -0.04 0.06 0.11 -0.55 8.43 8.02 1ye9H1 GLY 452 HA2 -0.02 0.02 0.47 -0.51 4.01 3.97 1ye9H1 GLY 452 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 1ye9H1 ILE 453 H -0.02 0.15 0.14 -0.55 8.25 7.96 1ye9H1 ILE 453 HA -0.01 0.14 0.75 -0.75 4.18 4.31 1ye9H1 ILE 453 HB -0.01 -0.04 0.21 -0.04 1.89 2.00 1ye9H1 ILE 453 HG12 -0.02 0.04 -0.12 -0.04 1.49 1.36 1ye9H1 ILE 453 HG13 -0.02 0.15 0.02 -0.04 1.21 1.32 1ye9H1 ILE 453 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1ye9H1 ILE 453 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.80 1ye9H1 ASP 454 H 0.01 0.20 0.05 -0.55 8.40 8.11 1ye9H1 ASP 454 HA 0.01 -0.01 0.30 -0.75 4.63 4.17 1ye9H1 ASP 454 HB2 0.02 -0.00 0.12 -0.04 2.71 2.81 1ye9H1 ASP 454 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.62 1ye9H1 THR 455 H 0.01 0.08 0.20 -0.55 8.28 8.02 1ye9H1 THR 455 HA 0.01 0.23 0.85 -0.75 4.39 4.73 1ye9H1 THR 455 HB -0.00 -0.02 0.12 -0.04 4.32 4.38 1ye9H1 THR 455 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1ye9H1 ASN 456 H 0.01 -0.01 -0.02 -0.55 8.53 7.97 1ye9H1 ASN 456 HA 0.02 0.07 0.45 -0.75 4.76 4.55 1ye9H1 ASN 456 HB2 -0.00 -0.04 0.13 -0.04 2.88 2.93 1ye9H1 ASN 456 HB3 0.03 0.07 0.08 -0.04 2.79 2.92 1ye9H1 ASN 456 HD21 0.14 0.20 0.18 -0.04 7.03 7.51 1ye9H1 ASN 456 HD22 -0.04 -0.07 0.10 -0.04 7.74 7.69 1ye9H1 PRO 457 HA 0.05 0.10 0.45 -0.51 4.44 4.53 1ye9H1 PRO 457 HB2 0.04 -0.06 -0.09 -0.04 2.28 2.13 1ye9H1 PRO 457 HB3 0.04 -0.00 0.12 -0.04 2.02 2.13 1ye9H1 PRO 457 HG2 0.03 0.10 0.11 -0.04 2.03 2.24 1ye9H1 PRO 457 HG3 0.02 0.05 0.13 -0.04 2.03 2.19 1ye9H1 PRO 457 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 1ye9H1 PRO 457 HD3 0.02 0.16 0.26 -0.04 3.65 4.05 1ye9H1 ALA 458 H 0.05 0.13 -0.34 -0.55 8.40 7.70 1ye9H1 ALA 458 HA 0.05 0.14 0.89 -0.75 4.34 4.66 1ye9H1 ALA 458 HB3 -0.30 -0.01 -0.05 -0.04 1.41 1.01 1ye9H1 ASN 459 H 0.22 0.10 0.09 -0.55 8.53 8.40 1ye9H1 ASN 459 HA 0.33 0.26 0.86 -0.75 4.76 5.45 1ye9H1 ASN 459 HB2 0.17 0.12 0.15 -0.04 2.88 3.28 1ye9H1 ASN 459 HB3 0.15 0.03 -0.04 -0.04 2.79 2.89 1ye9H1 ASN 459 HD21 0.11 -0.05 -0.03 -0.04 7.03 7.02 1ye9H1 ASN 459 HD22 0.10 0.01 -0.02 -0.04 7.74 7.79 1ye9H1 TYR 460 H -0.39 0.02 -0.11 -0.55 8.29 7.27 1ye9H1 TYR 460 HA -0.27 0.24 0.71 -0.75 4.56 4.49 1ye9H1 TYR 460 HB2 -0.14 -0.03 0.05 -0.04 3.06 2.91 1ye9H1 TYR 460 HB3 -0.06 0.05 -0.11 -0.04 2.98 2.82 1ye9H1 TYR 460 HD2 -0.06 0.04 -0.18 -0.04 7.15 6.91 1ye9H1 TYR 460 HE2 -0.01 0.03 0.05 -0.04 6.85 6.88 1ye9H1 GLU 461 H -0.11 0.27 -0.02 -0.55 8.60 8.19 1ye9H1 GLU 461 HA -0.30 -0.22 0.07 -0.75 4.29 3.09 1ye9H1 GLU 461 HB2 -0.33 -0.01 0.03 -0.04 2.09 1.74 1ye9H1 GLU 461 HB3 -1.64 0.20 -0.52 -0.04 1.99 -0.01 1ye9H1 GLU 461 HG2 -0.07 0.10 -0.13 -0.04 2.34 2.20 1ye9H1 GLU 461 HG3 -0.35 -0.06 -0.11 -0.04 2.34 1.78 1ye9H1 PRO 462 HA -0.11 0.12 0.34 -0.51 4.44 4.28 1ye9H1 PRO 462 HB2 -0.02 -0.00 -0.09 -0.04 2.28 2.13 1ye9H1 PRO 462 HB3 -0.05 0.07 0.07 -0.04 2.02 2.07 1ye9H1 PRO 462 HG2 0.00 -0.00 0.07 -0.04 2.03 2.05 1ye9H1 PRO 462 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 1ye9H1 PRO 462 HD2 0.00 0.05 0.04 -0.04 3.68 3.73 1ye9H1 PRO 462 HD3 -0.03 0.15 0.48 -0.04 3.65 4.21 1ye9H1 ASN 463 H -0.12 0.32 0.16 -0.55 8.53 8.35 1ye9H1 ASN 463 HA 0.12 0.16 0.73 -0.75 4.76 5.02 1ye9H1 ASN 463 HB2 -0.58 -0.07 -0.01 -0.04 2.88 2.18 1ye9H1 ASN 463 HB3 -0.79 0.26 -0.30 -0.04 2.79 1.92 1ye9H1 ASN 463 HD21 0.09 0.14 -0.25 -0.04 7.03 6.97 1ye9H1 ASN 463 HD22 -0.23 0.29 -0.03 -0.04 7.74 7.73 1ye9H1 SER 464 H 0.08 0.22 0.11 -0.55 8.46 8.32 1ye9H1 SER 464 HA 0.02 0.22 0.95 -0.75 4.49 4.92 1ye9H1 SER 464 HB2 0.03 0.05 0.13 -0.04 3.95 4.12 1ye9H1 SER 464 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 1ye9H1 ILE 465 H 0.03 0.08 -0.07 -0.55 8.25 7.74 1ye9H1 ILE 465 HA 0.05 0.18 0.40 -0.75 4.18 4.05 1ye9H1 ILE 465 HB 0.06 0.08 0.09 -0.04 1.89 2.08 1ye9H1 ILE 465 HG12 0.03 -0.12 -0.02 -0.04 1.49 1.34 1ye9H1 ILE 465 HG13 0.01 0.04 -0.31 -0.04 1.21 0.90 1ye9H1 ILE 465 HG23 0.09 -0.00 0.00 -0.04 0.93 0.98 1ye9H1 ILE 465 HD13 0.12 0.03 -0.16 -0.04 0.88 0.82 1ye9H1 ASN 466 H 0.03 -0.01 -0.41 -0.55 8.53 7.59 1ye9H1 ASN 466 HA 0.08 0.25 0.61 -0.75 4.76 4.95 1ye9H1 ASN 466 HB2 0.06 -0.04 -0.03 -0.04 2.88 2.83 1ye9H1 ASN 466 HB3 0.11 0.10 0.11 -0.04 2.79 3.06 1ye9H1 ASN 466 HD21 0.11 -0.04 -0.00 -0.04 7.03 7.06 1ye9H1 ASN 466 HD22 0.22 0.32 0.13 -0.04 7.74 8.38 1ye9H1 ASP 467 H 0.09 0.34 -0.30 -0.55 8.40 7.98 1ye9H1 ASP 467 HA 0.10 0.05 0.32 -0.75 4.63 4.35 1ye9H1 ASP 467 HB2 0.39 0.04 -0.52 -0.04 2.71 2.58 1ye9H1 ASP 467 HB3 0.52 0.02 0.18 -0.04 2.70 3.39 1ye9H1 ASN 468 H 0.03 -0.09 -0.45 -0.55 8.53 7.47 1ye9H1 ASN 468 HA -0.04 -0.08 0.29 -0.75 4.76 4.17 1ye9H1 ASN 468 HB2 -0.10 -0.06 -0.22 -0.04 2.88 2.46 1ye9H1 ASN 468 HB3 -0.28 0.15 0.13 -0.04 2.79 2.74 1ye9H1 ASN 468 HD21 -0.12 -0.04 0.06 -0.04 7.03 6.90 1ye9H1 ASN 468 HD22 -0.22 0.04 0.06 -0.04 7.74 7.59 1ye9H1 TRP 469 H 0.27 0.59 -0.28 -0.55 7.97 8.00 1ye9H1 TRP 469 HA 0.03 -0.04 0.49 -0.75 4.62 4.35 1ye9H1 TRP 469 HB2 -0.02 0.04 0.06 -0.04 3.23 3.27 1ye9H1 TRP 469 HB3 -0.05 -0.04 0.04 -0.04 3.23 3.13 1ye9H1 TRP 469 HD1 -0.01 0.05 -0.04 -0.04 7.22 7.18 1ye9H1 TRP 469 HE1 -0.01 -0.06 0.02 -0.04 10.20 10.12 1ye9H1 TRP 469 HE3 -0.05 -0.05 0.09 -0.04 7.59 7.55 1ye9H1 TRP 469 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.37 1ye9H1 TRP 469 HZ3 -0.03 0.04 0.02 -0.04 7.13 7.13 1ye9H1 TRP 469 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 1ye9H1 PRO 470 HA 0.37 -0.04 0.41 -0.51 4.44 4.67 1ye9H1 PRO 470 HB2 -0.03 0.08 -0.12 -0.04 2.28 2.17 1ye9H1 PRO 470 HB3 0.06 0.02 0.02 -0.04 2.02 2.08 1ye9H1 PRO 470 HG2 -0.19 -0.02 -0.08 -0.04 2.03 1.70 1ye9H1 PRO 470 HG3 -0.07 -0.01 -0.01 -0.04 2.03 1.90 1ye9H1 PRO 470 HD2 -1.02 0.03 0.03 -0.04 3.68 2.68 1ye9H1 PRO 470 HD3 -0.35 0.17 0.43 -0.04 3.65 3.86 1ye9H1 ARG 471 H -0.07 0.04 0.16 -0.55 8.46 8.04 1ye9H1 ARG 471 HA -0.20 0.17 0.62 -0.75 4.34 4.18 1ye9H1 ARG 471 HB2 -0.63 0.01 0.07 -0.04 1.90 1.31 1ye9H1 ARG 471 HB3 -0.46 -0.01 0.13 -0.04 1.80 1.41 1ye9H1 ARG 471 HG2 -1.33 0.06 -0.23 -0.04 1.67 0.13 1ye9H1 ARG 471 HG3 -3.36 -0.05 0.02 -0.04 1.67 -1.76 1ye9H1 ARG 471 HD2 -0.54 -0.04 0.04 -0.04 3.22 2.63 1ye9H1 ARG 471 HD3 -0.71 0.06 -0.01 -0.04 3.22 2.52 1ye9H1 GLU 472 H -0.10 0.04 0.16 -0.55 8.60 8.16 1ye9H1 GLU 472 HA 0.01 0.10 0.50 -0.75 4.29 4.15 1ye9H1 GLU 472 HB2 -0.02 0.01 -0.07 -0.04 2.09 1.97 1ye9H1 GLU 472 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1ye9H1 GLU 472 HG2 -0.03 0.03 0.12 -0.04 2.34 2.42 1ye9H1 GLU 472 HG3 -0.07 -0.03 0.09 -0.04 2.34 2.30 1ye9H1 THR 473 H 0.02 0.16 0.15 -0.55 8.28 8.06 1ye9H1 THR 473 HA -0.00 0.21 0.82 -0.75 4.39 4.66 1ye9H1 THR 473 HB 0.04 -0.10 -0.01 -0.04 4.32 4.21 1ye9H1 THR 473 HG23 0.03 0.09 -0.00 -0.04 1.22 1.30 1ye9H1 PRO 474 HA 0.01 0.08 0.44 -0.51 4.44 4.45 1ye9H1 PRO 474 HB2 0.00 0.09 -0.01 -0.04 2.28 2.31 1ye9H1 PRO 474 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1ye9H1 PRO 474 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 1ye9H1 PRO 474 HG3 -0.01 0.01 0.03 -0.04 2.03 2.01 1ye9H1 PRO 474 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 1ye9H1 PRO 474 HD3 -0.01 0.17 0.15 -0.04 3.65 3.93 1ye9H1 PRO 475 HA -0.00 0.12 0.52 -0.51 4.44 4.56 1ye9H1 PRO 475 HB2 -0.03 0.00 -0.04 -0.04 2.28 2.17 1ye9H1 PRO 475 HB3 -0.04 0.10 0.06 -0.04 2.02 2.10 1ye9H1 PRO 475 HG2 -0.01 0.00 0.07 -0.04 2.03 2.04 1ye9H1 PRO 475 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 1ye9H1 PRO 475 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 1ye9H1 PRO 475 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 1ye9H1 GLY 476 H -0.01 0.25 0.22 -0.55 8.43 8.34 1ye9H1 GLY 476 HA2 -0.00 0.13 0.61 -0.51 4.01 4.24 1ye9H1 GLY 476 HA3 0.01 0.09 0.23 -0.51 4.01 3.83 1ye9H1 PRO 477 HA -0.00 0.06 0.42 -0.51 4.44 4.41 1ye9H1 PRO 477 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1ye9H1 PRO 477 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1ye9H1 PRO 477 HG2 0.01 0.06 0.10 -0.04 2.03 2.15 1ye9H1 PRO 477 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 1ye9H1 PRO 477 HD2 0.00 0.15 0.23 -0.04 3.68 4.03 1ye9H1 PRO 477 HD3 0.00 0.12 0.15 -0.04 3.65 3.87 1ye9H1 LYS 478 H 0.01 0.23 -0.33 -0.55 8.42 7.77 1ye9H1 LYS 478 HA 0.01 0.11 0.64 -0.75 4.32 4.33 1ye9H1 LYS 478 HB2 0.01 0.13 -0.03 -0.04 1.87 1.94 1ye9H1 LYS 478 HB3 0.01 -0.08 -0.18 -0.04 1.79 1.50 1ye9H1 LYS 478 HG2 0.01 0.01 -0.22 -0.04 1.46 1.22 1ye9H1 LYS 478 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 1ye9H1 LYS 478 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1ye9H1 LYS 478 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1ye9H1 LYS 478 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1ye9H1 LYS 478 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1ye9H1 ARG 479 H 0.02 0.18 0.13 -0.55 8.46 8.24 1ye9H1 ARG 479 HA 0.03 0.05 0.33 -0.75 4.34 4.00 1ye9H1 ARG 479 HB2 0.02 0.06 -0.45 -0.04 1.90 1.49 1ye9H1 ARG 479 HB3 0.03 0.02 0.25 -0.04 1.80 2.05 1ye9H1 ARG 479 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 1ye9H1 ARG 479 HG3 0.03 0.02 0.07 -0.04 1.67 1.75 1ye9H1 ARG 479 HD2 0.03 0.05 0.08 -0.04 3.22 3.33 1ye9H1 ARG 479 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.11 1ye9H1 GLY 480 H 0.02 -0.00 -0.25 -0.55 8.43 7.66 1ye9H1 GLY 480 HA2 0.02 0.26 0.44 -0.51 4.01 4.22 1ye9H1 GLY 480 HA3 0.01 -0.18 0.29 -0.51 4.01 3.63 1ye9H1 GLY 481 H 0.03 0.36 -0.34 -0.55 8.43 7.93 1ye9H1 GLY 481 HA2 0.08 0.06 0.64 -0.51 4.01 4.27 1ye9H1 GLY 481 HA3 0.05 0.30 0.27 -0.51 4.01 4.12 1ye9H1 PHE 482 H 0.21 0.14 0.15 -0.55 8.34 8.29 1ye9H1 PHE 482 HA 0.01 0.10 0.80 -0.75 4.62 4.78 1ye9H1 PHE 482 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 1ye9H1 PHE 482 HB3 0.03 -0.02 0.13 -0.04 3.06 3.15 1ye9H1 PHE 482 HD2 0.01 -0.05 -0.36 -0.04 7.28 6.84 1ye9H1 PHE 482 HE2 -0.03 0.03 -0.22 -0.04 7.38 7.11 1ye9H1 PHE 482 HZ -0.16 -0.09 -0.03 -0.04 7.32 7.00 1ye9H1 GLU 483 H -0.53 0.29 0.22 -0.55 8.60 8.04 1ye9H1 GLU 483 HA 0.04 0.13 0.78 -0.75 4.29 4.49 1ye9H1 GLU 483 HB2 -0.01 0.03 0.04 -0.04 2.09 2.10 1ye9H1 GLU 483 HB3 -0.08 0.00 -0.07 -0.04 1.99 1.80 1ye9H1 GLU 483 HG2 -0.09 -0.06 -0.24 -0.04 2.34 1.92 1ye9H1 GLU 483 HG3 -0.04 0.12 -0.08 -0.04 2.34 2.29 1ye9H1 SER 484 H 0.04 0.13 0.11 -0.55 8.46 8.19 1ye9H1 SER 484 HA -0.08 0.13 0.62 -0.75 4.49 4.40 1ye9H1 SER 484 HB2 0.10 0.01 -0.02 -0.04 3.95 4.00 1ye9H1 SER 484 HB3 0.17 0.01 0.08 -0.04 3.93 4.14 1ye9H1 TYR 485 H 0.12 0.12 0.18 -0.55 8.29 8.16 1ye9H1 TYR 485 HA -0.05 0.06 0.47 -0.75 4.56 4.29 1ye9H1 TYR 485 HB2 -0.06 0.07 0.12 -0.04 3.06 3.16 1ye9H1 TYR 485 HB3 -0.01 -0.01 0.18 -0.04 2.98 3.10 1ye9H1 TYR 485 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.10 1ye9H1 TYR 485 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.77 1ye9H1 GLN 486 H -0.34 0.13 0.12 -0.55 8.47 7.83 1ye9H1 GLN 486 HA -0.12 0.14 0.32 -0.75 4.36 3.94 1ye9H1 GLN 486 HB2 -0.21 -0.04 0.19 -0.04 2.15 2.04 1ye9H1 GLN 486 HB3 -0.11 0.02 0.11 -0.04 2.02 2.00 1ye9H1 GLN 486 HG2 -0.12 0.05 0.14 -0.04 2.40 2.43 1ye9H1 GLN 486 HG3 -0.13 -0.02 0.07 -0.04 2.39 2.27 1ye9H1 GLN 486 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 1ye9H1 GLN 486 HE22 -0.04 0.08 0.02 -0.04 7.69 7.71 1ye9H1 GLU 487 H -0.17 0.54 -0.23 -0.55 8.60 8.19 1ye9H1 GLU 487 HA -0.13 -0.05 0.37 -0.75 4.29 3.73 1ye9H1 GLU 487 HB2 0.21 -0.00 0.06 -0.04 2.09 2.32 1ye9H1 GLU 487 HB3 0.07 0.02 0.06 -0.04 1.99 2.10 1ye9H1 GLU 487 HG2 0.08 0.16 -0.27 -0.04 2.34 2.26 1ye9H1 GLU 487 HG3 0.15 -0.04 0.01 -0.04 2.34 2.42 1ye9H1 ARG 488 H -0.01 0.05 0.18 -0.55 8.46 8.13 1ye9H1 ARG 488 HA -0.02 0.10 0.51 -0.75 4.34 4.19 1ye9H1 ARG 488 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1ye9H1 ARG 488 HB3 0.02 -0.05 0.12 -0.04 1.80 1.85 1ye9H1 ARG 488 HG2 0.01 -0.05 -0.15 -0.04 1.67 1.44 1ye9H1 ARG 488 HG3 0.00 0.06 -0.09 -0.04 1.67 1.61 1ye9H1 ARG 488 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1ye9H1 ARG 488 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1ye9H1 VAL 489 H 0.01 0.19 0.18 -0.55 8.24 8.07 1ye9H1 VAL 489 HA 0.03 0.14 0.94 -0.75 4.13 4.49 1ye9H1 VAL 489 HB 0.02 0.00 0.13 -0.04 2.12 2.22 1ye9H1 VAL 489 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 1ye9H1 VAL 489 HG23 0.04 0.03 -0.15 -0.04 0.95 0.82 1ye9H1 GLU 490 H 0.03 0.25 0.13 -0.55 8.60 8.46 1ye9H1 GLU 490 HA 0.01 0.18 0.89 -0.75 4.29 4.61 1ye9H1 GLU 490 HB2 0.01 -0.02 -0.00 -0.04 2.09 2.05 1ye9H1 GLU 490 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.87 1ye9H1 GLU 490 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1ye9H1 GLU 490 HG3 0.01 0.11 -0.28 -0.04 2.34 2.14 1ye9H1 GLY 491 H 0.00 0.22 0.14 -0.55 8.43 8.26 1ye9H1 GLY 491 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 1ye9H1 GLY 491 HA3 0.00 0.19 0.71 -0.51 4.01 4.40 1ye9H1 ASN 492 H -0.01 0.14 0.12 -0.55 8.53 8.24 1ye9H1 ASN 492 HA -0.00 0.17 0.83 -0.75 4.76 5.00 1ye9H1 ASN 492 HB2 -0.01 -0.01 -0.04 -0.04 2.88 2.78 1ye9H1 ASN 492 HB3 -0.01 0.09 -0.00 -0.04 2.79 2.83 1ye9H1 ASN 492 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 1ye9H1 ASN 492 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 1ye9H1 LYS 493 H -0.01 0.12 0.13 -0.55 8.42 8.11 1ye9H1 LYS 493 HA -0.01 0.07 0.53 -0.75 4.32 4.15 1ye9H1 LYS 493 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.97 1ye9H1 LYS 493 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 1ye9H1 LYS 493 HG2 -0.01 0.04 0.03 -0.04 1.46 1.47 1ye9H1 LYS 493 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.46 1ye9H1 LYS 493 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.66 1ye9H1 LYS 493 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1ye9H1 LYS 493 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1ye9H1 LYS 493 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1ye9H1 VAL 494 H -0.02 0.30 0.26 -0.55 8.24 8.24 1ye9H1 VAL 494 HA -0.02 0.09 0.55 -0.75 4.13 4.00 1ye9H1 VAL 494 HB -0.02 -0.02 -0.12 -0.04 2.12 1.91 1ye9H1 VAL 494 HG13 -0.01 -0.02 -0.39 -0.04 0.97 0.51 1ye9H1 VAL 494 HG23 -0.02 0.09 -0.09 -0.04 0.95 0.88 1ye9H1 ARG 495 H -0.02 0.22 0.05 -0.55 8.46 8.16 1ye9H1 ARG 495 HA -0.03 0.15 0.79 -0.75 4.34 4.49 1ye9H1 ARG 495 HB2 -0.02 -0.01 0.20 -0.04 1.90 2.02 1ye9H1 ARG 495 HB3 -0.03 0.02 0.07 -0.04 1.80 1.82 1ye9H1 ARG 495 HG2 -0.03 0.06 -0.03 -0.04 1.67 1.63 1ye9H1 ARG 495 HG3 -0.02 -0.04 -0.13 -0.04 1.67 1.43 1ye9H1 ARG 495 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1ye9H1 ARG 495 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.16 1ye9H1 GLU 496 H -0.04 0.39 0.02 -0.55 8.60 8.41 1ye9H1 GLU 496 HA -0.03 0.08 0.63 -0.75 4.29 4.21 1ye9H1 GLU 496 HB2 -0.02 0.08 -0.27 -0.04 2.09 1.83 1ye9H1 GLU 496 HB3 -0.03 -0.03 -0.19 -0.04 1.99 1.69 1ye9H1 GLU 496 HG2 -0.04 0.18 -0.28 -0.04 2.34 2.16 1ye9H1 GLU 496 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1ye9H1 ARG 497 H -0.04 0.16 0.09 -0.55 8.46 8.12 1ye9H1 ARG 497 HA -0.17 0.08 0.65 -0.75 4.34 4.15 1ye9H1 ARG 497 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 1ye9H1 ARG 497 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 1ye9H1 ARG 497 HG2 0.05 0.03 -0.07 -0.04 1.67 1.64 1ye9H1 ARG 497 HG3 -0.12 0.05 -0.06 -0.04 1.67 1.50 1ye9H1 ARG 497 HD2 0.05 0.01 -0.01 -0.04 3.22 3.23 1ye9H1 ARG 497 HD3 -0.15 -0.02 0.04 -0.04 3.22 3.06 1ye9H1 SER 498 H -0.40 0.12 0.14 -0.55 8.46 7.77 1ye9H1 SER 498 HA -0.09 0.15 0.47 -0.75 4.49 4.27 1ye9H1 SER 498 HB2 -0.18 0.10 0.13 -0.04 3.95 3.95 1ye9H1 SER 498 HB3 -0.59 -0.02 0.12 -0.04 3.93 3.39 1ye9H1 PRO 499 HA 0.03 0.11 0.48 -0.51 4.44 4.55 1ye9H1 PRO 499 HB2 0.03 0.04 0.03 -0.04 2.28 2.34 1ye9H1 PRO 499 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1ye9H1 PRO 499 HG2 0.03 0.00 0.10 -0.04 2.03 2.13 1ye9H1 PRO 499 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1ye9H1 PRO 499 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 1ye9H1 PRO 499 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1ye9H1 SER 500 H 0.12 0.09 -0.33 -0.55 8.46 7.80 1ye9H1 SER 500 HA 0.12 0.13 0.28 -0.75 4.49 4.26 1ye9H1 SER 500 HB2 0.19 0.01 0.07 -0.04 3.95 4.19 1ye9H1 SER 500 HB3 0.16 0.04 0.06 -0.04 3.93 4.15 1ye9H1 PHE 501 H 0.30 0.49 -0.66 -0.55 8.34 7.92 1ye9H1 PHE 501 HA 0.02 0.09 0.68 -0.75 4.62 4.66 1ye9H1 PHE 501 HB2 0.04 0.19 -0.01 -0.04 3.15 3.32 1ye9H1 PHE 501 HB3 0.06 -0.01 0.10 -0.04 3.06 3.16 1ye9H1 PHE 501 HD2 0.04 -0.06 -0.15 -0.04 7.28 7.06 1ye9H1 PHE 501 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 1ye9H1 PHE 501 HZ 0.03 0.08 -0.23 -0.04 7.32 7.16 1ye9H1 GLY 502 H 0.08 0.51 -0.19 -0.55 8.43 8.28 1ye9H1 GLY 502 HA2 -0.06 0.06 0.25 -0.51 4.01 3.74 1ye9H1 GLY 502 HA3 -0.06 0.05 0.36 -0.51 4.01 3.85 1ye9H1 GLU 503 H -0.16 0.21 -0.44 -0.55 8.60 7.65 1ye9H1 GLU 503 HA -0.40 0.16 1.06 -0.75 4.29 4.36 1ye9H1 GLU 503 HB2 -0.07 0.04 -0.04 -0.04 2.09 1.99 1ye9H1 GLU 503 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 1ye9H1 GLU 503 HG2 -0.02 0.04 0.09 -0.04 2.34 2.41 1ye9H1 GLU 503 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1ye9H1 TYR 504 H -0.46 0.15 0.16 -0.55 8.29 7.59 1ye9H1 TYR 504 HA -0.20 0.28 0.73 -0.75 4.56 4.62 1ye9H1 TYR 504 HB2 -1.07 0.02 0.02 -0.04 3.06 1.99 1ye9H1 TYR 504 HB3 -0.38 0.03 0.07 -0.04 2.98 2.66 1ye9H1 TYR 504 HD2 -0.20 0.03 -0.11 -0.04 7.15 6.84 1ye9H1 TYR 504 HE2 -0.02 0.05 -0.03 -0.04 6.85 6.81 1ye9H1 TYR 505 H 0.06 0.04 0.08 -0.55 8.29 7.92 1ye9H1 TYR 505 HA 0.10 0.28 0.71 -0.75 4.56 4.89 1ye9H1 TYR 505 HB2 0.07 0.01 0.07 -0.04 3.06 3.17 1ye9H1 TYR 505 HB3 0.08 0.15 0.03 -0.04 2.98 3.20 1ye9H1 TYR 505 HD2 0.05 0.02 -0.03 -0.04 7.15 7.15 1ye9H1 TYR 505 HE2 0.00 0.03 0.03 -0.04 6.85 6.87 1ye9H1 SER 506 H 0.14 0.09 -0.05 -0.55 8.46 8.10 1ye9H1 SER 506 HA 0.17 0.19 0.46 -0.75 4.49 4.56 1ye9H1 SER 506 HB2 0.14 0.04 0.08 -0.04 3.95 4.17 1ye9H1 SER 506 HB3 0.14 -0.00 0.06 -0.04 3.93 4.10 1ye9H1 HIS 507 H 0.24 0.13 -0.05 -0.55 8.41 8.19 1ye9H1 HIS 507 HA 0.05 0.07 0.63 -0.75 4.63 4.63 1ye9H1 HIS 507 HB2 -0.04 0.10 0.12 -0.04 3.26 3.41 1ye9H1 HIS 507 HB3 -0.04 0.03 -0.00 -0.04 3.20 3.15 1ye9H1 HIS 507 HD2 -0.01 -0.13 -0.09 -0.04 6.97 6.70 1ye9H1 HIS 507 HE1 -1.05 0.26 0.02 -0.04 7.75 6.94 1ye9H1 PRO 508 HA 0.20 0.06 0.55 -0.51 4.44 4.73 1ye9H1 PRO 508 HB2 0.18 0.13 0.07 -0.04 2.28 2.61 1ye9H1 PRO 508 HB3 0.15 0.00 0.06 -0.04 2.02 2.20 1ye9H1 PRO 508 HG2 0.09 0.22 0.22 -0.04 2.03 2.53 1ye9H1 PRO 508 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 1ye9H1 PRO 508 HD2 0.15 -0.18 -0.63 -0.04 3.68 2.99 1ye9H1 PRO 508 HD3 0.11 0.14 0.03 -0.04 3.65 3.89 1ye9H1 ARG 509 H 0.19 0.51 -0.09 -0.55 8.46 8.51 1ye9H1 ARG 509 HA 0.25 -0.01 0.59 -0.75 4.34 4.41 1ye9H1 ARG 509 HB2 0.14 -0.01 0.21 -0.04 1.90 2.21 1ye9H1 ARG 509 HB3 0.13 0.14 0.29 -0.04 1.80 2.32 1ye9H1 ARG 509 HG2 0.14 -0.02 0.22 -0.04 1.67 1.97 1ye9H1 ARG 509 HG3 0.13 -0.01 -0.06 -0.04 1.67 1.69 1ye9H1 ARG 509 HD2 0.09 0.08 0.08 -0.04 3.22 3.42 1ye9H1 ARG 509 HD3 0.09 -0.08 0.03 -0.04 3.22 3.22 1ye9H1 LEU 510 H 0.15 0.63 -0.07 -0.55 8.37 8.53 1ye9H1 LEU 510 HA 0.09 0.00 0.49 -0.75 4.35 4.18 1ye9H1 LEU 510 HB2 0.02 -0.05 0.13 -0.04 1.64 1.70 1ye9H1 LEU 510 HB3 -0.00 0.08 0.26 -0.04 1.64 1.94 1ye9H1 LEU 510 HG 0.02 0.06 -0.29 -0.04 1.64 1.39 1ye9H1 LEU 510 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1ye9H1 LEU 510 HD23 -0.22 -0.03 0.01 -0.04 0.89 0.61 1ye9H1 PHE 511 H 0.29 0.45 -0.37 -0.55 8.34 8.16 1ye9H1 PHE 511 HA 0.04 0.02 0.39 -0.75 4.62 4.31 1ye9H1 PHE 511 HB2 0.07 0.01 0.11 -0.04 3.15 3.30 1ye9H1 PHE 511 HB3 0.14 0.18 0.22 -0.04 3.06 3.57 1ye9H1 PHE 511 HD2 0.13 0.01 -0.06 -0.04 7.28 7.31 1ye9H1 PHE 511 HE2 0.09 -0.03 -0.05 -0.04 7.38 7.36 1ye9H1 PHE 511 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.27 1ye9H1 TRP 512 H 0.47 0.62 0.03 -0.55 7.97 8.54 1ye9H1 TRP 512 HA -0.12 -0.02 0.42 -0.75 4.62 4.15 1ye9H1 TRP 512 HB2 0.14 -0.02 0.10 -0.04 3.23 3.41 1ye9H1 TRP 512 HB3 0.08 0.11 0.19 -0.04 3.23 3.57 1ye9H1 TRP 512 HD1 0.02 0.09 -0.10 -0.04 7.22 7.18 1ye9H1 TRP 512 HE1 0.00 -0.07 -0.04 -0.04 10.20 10.05 1ye9H1 TRP 512 HE3 0.11 0.04 0.02 -0.04 7.59 7.73 1ye9H1 TRP 512 HZ2 0.01 -0.06 -0.05 -0.04 7.44 7.30 1ye9H1 TRP 512 HZ3 0.10 0.03 0.05 -0.04 7.13 7.28 1ye9H1 TRP 512 HH2 0.04 0.03 -0.06 -0.04 7.19 7.15 1ye9H1 LEU 513 H 0.19 0.58 -0.25 -0.55 8.37 8.34 1ye9H1 LEU 513 HA -0.17 -0.03 0.35 -0.75 4.35 3.74 1ye9H1 LEU 513 HB2 0.08 0.16 0.15 -0.04 1.64 1.99 1ye9H1 LEU 513 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 1ye9H1 LEU 513 HG 0.27 0.09 0.08 -0.04 1.64 2.05 1ye9H1 LEU 513 HD13 0.09 -0.02 0.00 -0.04 0.93 0.96 1ye9H1 LEU 513 HD23 0.15 -0.03 0.04 -0.04 0.89 1.01 1ye9H1 SER 514 H -0.17 0.37 -0.57 -0.55 8.46 7.54 1ye9H1 SER 514 HA -0.15 0.16 0.88 -0.75 4.49 4.62 1ye9H1 SER 514 HB2 -0.11 -0.11 0.19 -0.04 3.95 3.88 1ye9H1 SER 514 HB3 -0.07 -0.04 0.03 -0.04 3.93 3.81 1ye9H1 GLN 515 H -0.42 0.44 -0.29 -0.55 8.47 7.66 1ye9H1 GLN 515 HA -0.31 0.08 0.85 -0.75 4.36 4.22 1ye9H1 GLN 515 HB2 -0.57 0.10 0.04 -0.04 2.15 1.68 1ye9H1 GLN 515 HB3 -0.35 -0.16 -0.11 -0.04 2.02 1.36 1ye9H1 GLN 515 HG2 -0.65 0.24 0.02 -0.04 2.40 1.98 1ye9H1 GLN 515 HG3 -0.39 -0.08 -0.07 -0.04 2.39 1.81 1ye9H1 GLN 515 HE21 -0.41 -0.06 -0.08 -0.04 6.97 6.37 1ye9H1 GLN 515 HE22 -0.66 0.19 -0.30 -0.04 7.69 6.88 1ye9H1 THR 516 H -0.29 0.10 0.15 -0.55 8.28 7.69 1ye9H1 THR 516 HA -0.24 0.21 0.49 -0.75 4.39 4.10 1ye9H1 THR 516 HB -0.29 0.07 0.15 -0.04 4.32 4.21 1ye9H1 THR 516 HG23 -0.25 0.04 0.11 -0.04 1.22 1.08 1ye9H1 PRO 517 HA -0.18 0.09 0.42 -0.51 4.44 4.26 1ye9H1 PRO 517 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.27 1ye9H1 PRO 517 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 1ye9H1 PRO 517 HG2 -0.06 0.05 0.11 -0.04 2.03 2.09 1ye9H1 PRO 517 HG3 -0.10 0.09 0.13 -0.04 2.03 2.11 1ye9H1 PRO 517 HD2 -0.14 0.07 0.23 -0.04 3.68 3.80 1ye9H1 PRO 517 HD3 -0.16 0.24 0.24 -0.04 3.65 3.92 1ye9H1 PHE 518 H -0.25 0.07 -0.36 -0.55 8.34 7.24 1ye9H1 PHE 518 HA -0.17 0.19 0.94 -0.75 4.62 4.82 1ye9H1 PHE 518 HB2 -0.18 0.04 0.11 -0.04 3.15 3.08 1ye9H1 PHE 518 HB3 -0.10 0.01 0.01 -0.04 3.06 2.93 1ye9H1 PHE 518 HD2 -0.19 -0.01 -0.13 -0.04 7.28 6.91 1ye9H1 PHE 518 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 1ye9H1 PHE 518 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1ye9H1 GLU 519 H -0.48 0.14 -0.05 -0.55 8.60 7.66 1ye9H1 GLU 519 HA -0.01 0.07 0.59 -0.75 4.29 4.19 1ye9H1 GLU 519 HB2 -0.30 0.01 0.16 -0.04 2.09 1.92 1ye9H1 GLU 519 HB3 -0.16 0.05 -0.04 -0.04 1.99 1.80 1ye9H1 GLU 519 HG2 -0.03 0.04 0.08 -0.04 2.34 2.39 1ye9H1 GLU 519 HG3 -0.25 -0.03 0.06 -0.04 2.34 2.08 1ye9H1 GLN 520 H -0.24 0.45 -0.34 -0.55 8.47 7.79 1ye9H1 GLN 520 HA -0.15 0.07 0.50 -0.75 4.36 4.02 1ye9H1 GLN 520 HB2 -0.28 0.10 0.03 -0.04 2.15 1.96 1ye9H1 GLN 520 HB3 -0.73 -0.06 -0.02 -0.04 2.02 1.16 1ye9H1 GLN 520 HG2 -0.91 -0.00 -0.07 -0.04 2.40 1.37 1ye9H1 GLN 520 HG3 -0.50 0.14 -0.42 -0.04 2.39 1.57 1ye9H1 GLN 520 HE21 -0.94 -0.12 -0.02 -0.04 6.97 5.85 1ye9H1 GLN 520 HE22 -1.06 0.31 0.12 -0.04 7.69 7.02 1ye9H1 ARG 521 H -0.04 0.37 -0.12 -0.55 8.46 8.11 1ye9H1 ARG 521 HA 0.12 0.03 0.49 -0.75 4.34 4.23 1ye9H1 ARG 521 HB2 0.01 0.09 0.18 -0.04 1.90 2.14 1ye9H1 ARG 521 HB3 -0.06 0.12 0.11 -0.04 1.80 1.92 1ye9H1 ARG 521 HG2 0.03 -0.00 0.02 -0.04 1.67 1.68 1ye9H1 ARG 521 HG3 0.05 0.00 -0.06 -0.04 1.67 1.63 1ye9H1 ARG 521 HD2 0.10 -0.04 0.07 -0.04 3.22 3.31 1ye9H1 ARG 521 HD3 0.09 -0.01 0.05 -0.04 3.22 3.31 1ye9H1 HIS 522 H 0.01 0.29 -0.43 -0.55 8.41 7.75 1ye9H1 HIS 522 HA 0.10 0.04 0.39 -0.75 4.63 4.40 1ye9H1 HIS 522 HB2 0.10 0.19 0.17 -0.04 3.26 3.68 1ye9H1 HIS 522 HB3 0.09 -0.02 -0.02 -0.04 3.20 3.21 1ye9H1 HIS 522 HD2 0.07 -0.02 -0.04 -0.04 6.97 6.94 1ye9H1 HIS 522 HE1 0.25 -0.03 -0.04 -0.04 7.75 7.88 1ye9H1 ILE 523 H 0.26 0.41 -0.10 -0.55 8.25 8.27 1ye9H1 ILE 523 HA 0.24 0.00 0.52 -0.75 4.18 4.18 1ye9H1 ILE 523 HB 0.49 0.12 0.20 -0.04 1.89 2.66 1ye9H1 ILE 523 HG12 0.33 -0.04 0.05 -0.04 1.49 1.79 1ye9H1 ILE 523 HG13 0.25 0.07 0.13 -0.04 1.21 1.62 1ye9H1 ILE 523 HG23 0.60 -0.01 -0.10 -0.04 0.93 1.38 1ye9H1 ILE 523 HD13 0.30 -0.01 -0.01 -0.04 0.88 1.12 1ye9H1 VAL 524 H 0.37 0.58 -0.08 -0.55 8.24 8.55 1ye9H1 VAL 524 HA 0.29 -0.02 0.45 -0.75 4.13 4.09 1ye9H1 VAL 524 HB 0.21 0.16 0.12 -0.04 2.12 2.56 1ye9H1 VAL 524 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.86 1ye9H1 VAL 524 HG23 0.30 0.04 0.05 -0.04 0.95 1.30 1ye9H1 ASP 525 H 0.21 0.48 -0.34 -0.55 8.40 8.21 1ye9H1 ASP 525 HA 0.15 0.01 0.33 -0.75 4.63 4.37 1ye9H1 ASP 525 HB2 0.17 0.14 0.19 -0.04 2.71 3.17 1ye9H1 ASP 525 HB3 0.10 -0.06 0.02 -0.04 2.70 2.72 1ye9H1 GLY 526 H 0.16 0.55 -0.05 -0.55 8.43 8.55 1ye9H1 GLY 526 HA2 0.11 0.01 0.47 -0.51 4.01 4.08 1ye9H1 GLY 526 HA3 0.02 0.04 0.36 -0.51 4.01 3.93 1ye9H1 PHE 527 H 0.20 0.62 0.01 -0.55 8.34 8.62 1ye9H1 PHE 527 HA 0.06 -0.03 0.32 -0.75 4.62 4.22 1ye9H1 PHE 527 HB2 0.08 0.14 0.14 -0.04 3.15 3.46 1ye9H1 PHE 527 HB3 0.04 -0.04 -0.08 -0.04 3.06 2.94 1ye9H1 PHE 527 HD2 0.07 0.05 -0.07 -0.04 7.28 7.29 1ye9H1 PHE 527 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 1ye9H1 PHE 527 HZ 0.05 0.01 -0.04 -0.04 7.32 7.29 1ye9H1 SER 528 H 0.23 0.48 -0.43 -0.55 8.46 8.20 1ye9H1 SER 528 HA 0.12 0.01 0.36 -0.75 4.49 4.23 1ye9H1 SER 528 HB2 0.15 0.02 0.11 -0.04 3.95 4.20 1ye9H1 SER 528 HB3 0.11 -0.02 0.00 -0.04 3.93 3.98 1ye9H1 PHE 529 H 0.26 0.68 -0.03 -0.55 8.34 8.70 1ye9H1 PHE 529 HA 0.03 0.03 0.44 -0.75 4.62 4.37 1ye9H1 PHE 529 HB2 0.03 -0.00 0.15 -0.04 3.15 3.28 1ye9H1 PHE 529 HB3 0.02 0.06 0.23 -0.04 3.06 3.34 1ye9H1 PHE 529 HD2 0.01 0.00 -0.01 -0.04 7.28 7.23 1ye9H1 PHE 529 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1ye9H1 PHE 529 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.23 1ye9H1 GLU 530 H 0.11 0.64 -0.01 -0.55 8.60 8.80 1ye9H1 GLU 530 HA -0.24 0.03 0.47 -0.75 4.29 3.80 1ye9H1 GLU 530 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1ye9H1 GLU 530 HB3 -0.03 -0.06 -0.00 -0.04 1.99 1.85 1ye9H1 GLU 530 HG2 0.12 -0.03 0.05 -0.04 2.34 2.44 1ye9H1 GLU 530 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.24 1ye9H1 LEU 531 H 0.05 0.66 -0.13 -0.55 8.37 8.40 1ye9H1 LEU 531 HA -0.02 -0.04 0.22 -0.75 4.35 3.75 1ye9H1 LEU 531 HB2 0.05 0.16 0.11 -0.04 1.64 1.92 1ye9H1 LEU 531 HB3 0.01 -0.07 0.07 -0.04 1.64 1.61 1ye9H1 LEU 531 HG 0.14 0.02 0.06 -0.04 1.64 1.83 1ye9H1 LEU 531 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1ye9H1 LEU 531 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 1ye9H1 SER 532 H -0.06 0.38 -0.52 -0.55 8.46 7.71 1ye9H1 SER 532 HA -0.03 0.04 0.49 -0.75 4.49 4.24 1ye9H1 SER 532 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.93 1ye9H1 SER 532 HB3 -0.00 0.20 0.16 -0.04 3.93 4.25 1ye9H1 LYS 533 H -0.16 0.50 -0.37 -0.55 8.42 7.82 1ye9H1 LYS 533 HA -0.11 0.11 0.65 -0.75 4.32 4.21 1ye9H1 LYS 533 HB2 -0.22 0.10 0.12 -0.04 1.87 1.83 1ye9H1 LYS 533 HB3 -0.15 -0.12 0.14 -0.04 1.79 1.62 1ye9H1 LYS 533 HG2 -0.34 0.01 -0.14 -0.04 1.46 0.95 1ye9H1 LYS 533 HG3 -0.68 0.03 0.02 -0.04 1.46 0.79 1ye9H1 LYS 533 HD2 -0.22 -0.06 -0.00 -0.04 1.69 1.36 1ye9H1 LYS 533 HD3 -0.13 -0.04 0.03 -0.04 1.68 1.50 1ye9H1 LYS 533 HE2 -0.09 0.05 -0.04 -0.04 2.99 2.87 1ye9H1 LYS 533 HE3 -0.13 0.01 -0.03 -0.04 2.99 2.80 1ye9H1 VAL 534 H -0.08 0.37 -0.39 -0.55 8.24 7.59 1ye9H1 VAL 534 HA -0.07 -0.01 0.64 -0.75 4.13 3.95 1ye9H1 VAL 534 HB -0.07 0.27 0.12 -0.04 2.12 2.40 1ye9H1 VAL 534 HG13 -0.11 -0.06 -0.20 -0.04 0.97 0.56 1ye9H1 VAL 534 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.83 1ye9H1 VAL 535 H -0.07 0.01 0.16 -0.55 8.24 7.79 1ye9H1 VAL 535 HA -0.04 0.20 0.20 -0.75 4.13 3.73 1ye9H1 VAL 535 HB -0.04 -0.08 0.18 -0.04 2.12 2.14 1ye9H1 VAL 535 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.78 1ye9H1 VAL 535 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 1ye9H1 ARG 536 H -0.10 -0.01 0.07 -0.55 8.46 7.87 1ye9H1 ARG 536 HA -0.06 0.15 0.52 -0.75 4.34 4.20 1ye9H1 ARG 536 HB2 -0.18 -0.01 0.18 -0.04 1.90 1.85 1ye9H1 ARG 536 HB3 -0.58 -0.13 0.08 -0.04 1.80 1.13 1ye9H1 ARG 536 HG2 0.14 -0.02 0.04 -0.04 1.67 1.79 1ye9H1 ARG 536 HG3 0.01 0.05 0.05 -0.04 1.67 1.74 1ye9H1 ARG 536 HD2 0.11 -0.01 0.02 -0.04 3.22 3.30 1ye9H1 ARG 536 HD3 0.10 0.03 0.02 -0.04 3.22 3.33 1ye9H1 PRO 537 HA -0.05 0.17 0.35 -0.51 4.44 4.40 1ye9H1 PRO 537 HB2 0.05 -0.05 0.07 -0.04 2.28 2.31 1ye9H1 PRO 537 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 1ye9H1 PRO 537 HG2 0.03 -0.00 0.14 -0.04 2.03 2.15 1ye9H1 PRO 537 HG3 -0.00 0.18 0.18 -0.04 2.03 2.35 1ye9H1 PRO 537 HD2 0.05 -0.02 0.25 -0.04 3.68 3.92 1ye9H1 PRO 537 HD3 -0.01 0.38 0.45 -0.04 3.65 4.43 1ye9H1 TYR 538 H 0.08 0.14 -0.13 -0.55 8.29 7.83 1ye9H1 TYR 538 HA 0.00 0.08 0.39 -0.75 4.56 4.28 1ye9H1 TYR 538 HB2 0.00 0.02 0.07 -0.04 3.06 3.12 1ye9H1 TYR 538 HB3 0.00 0.03 0.08 -0.04 2.98 3.05 1ye9H1 TYR 538 HD2 0.00 0.00 -0.16 -0.04 7.15 6.95 1ye9H1 TYR 538 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.78 1ye9H1 ILE 539 H -0.60 0.34 -0.40 -0.55 8.25 7.04 1ye9H1 ILE 539 HA -0.12 0.04 0.48 -0.75 4.18 3.83 1ye9H1 ILE 539 HB -0.23 0.14 0.06 -0.04 1.89 1.82 1ye9H1 ILE 539 HG12 -1.18 -0.11 -0.04 -0.04 1.49 0.11 1ye9H1 ILE 539 HG13 -0.53 0.03 0.06 -0.04 1.21 0.73 1ye9H1 ILE 539 HG23 -0.08 -0.00 -0.06 -0.04 0.93 0.75 1ye9H1 ILE 539 HD13 -0.14 0.00 0.00 -0.04 0.88 0.70 1ye9H1 ARG 540 H -0.12 0.31 -0.10 -0.55 8.46 8.00 1ye9H1 ARG 540 HA -0.03 0.01 0.37 -0.75 4.34 3.93 1ye9H1 ARG 540 HB2 -0.03 0.19 0.19 -0.04 1.90 2.21 1ye9H1 ARG 540 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.71 1ye9H1 ARG 540 HG2 -0.04 0.00 0.08 -0.04 1.67 1.67 1ye9H1 ARG 540 HG3 -0.07 -0.01 0.01 -0.04 1.67 1.56 1ye9H1 ARG 540 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1ye9H1 ARG 540 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1ye9H1 GLU 541 H 0.00 0.38 -0.24 -0.55 8.60 8.19 1ye9H1 GLU 541 HA 0.00 0.02 0.19 -0.75 4.29 3.74 1ye9H1 GLU 541 HB2 0.03 -0.02 -0.03 -0.04 2.09 2.02 1ye9H1 GLU 541 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 1ye9H1 GLU 541 HG2 0.04 0.23 0.13 -0.04 2.34 2.70 1ye9H1 GLU 541 HG3 0.09 0.01 0.08 -0.04 2.34 2.47 1ye9H1 ARG 542 H 0.04 0.48 -0.23 -0.55 8.46 8.20 1ye9H1 ARG 542 HA 0.05 0.01 0.42 -0.75 4.34 4.06 1ye9H1 ARG 542 HB2 0.07 0.13 0.20 -0.04 1.90 2.25 1ye9H1 ARG 542 HB3 0.06 -0.05 -0.04 -0.04 1.80 1.73 1ye9H1 ARG 542 HG2 0.08 -0.05 0.03 -0.04 1.67 1.69 1ye9H1 ARG 542 HG3 0.10 -0.03 0.05 -0.04 1.67 1.75 1ye9H1 ARG 542 HD2 0.34 0.17 -0.08 -0.04 3.22 3.61 1ye9H1 ARG 542 HD3 0.17 -0.04 -0.02 -0.04 3.22 3.29 1ye9H1 VAL 543 H 0.01 0.61 -0.14 -0.55 8.24 8.17 1ye9H1 VAL 543 HA 0.03 0.02 0.50 -0.75 4.13 3.92 1ye9H1 VAL 543 HB 0.01 0.17 0.20 -0.04 2.12 2.46 1ye9H1 VAL 543 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 1ye9H1 VAL 543 HG23 0.02 0.05 0.01 -0.04 0.95 0.99 1ye9H1 VAL 544 H -0.02 0.64 0.06 -0.55 8.24 8.37 1ye9H1 VAL 544 HA -0.11 -0.03 0.37 -0.75 4.13 3.61 1ye9H1 VAL 544 HB -0.03 0.14 0.09 -0.04 2.12 2.28 1ye9H1 VAL 544 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 1ye9H1 VAL 544 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.85 1ye9H1 ASP 545 H -0.00 0.48 -0.53 -0.55 8.40 7.80 1ye9H1 ASP 545 HA -0.04 -0.03 0.45 -0.75 4.63 4.25 1ye9H1 ASP 545 HB2 0.03 0.19 0.26 -0.04 2.71 3.15 1ye9H1 ASP 545 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 1ye9H1 GLN 546 H 0.04 0.52 -0.12 -0.55 8.47 8.37 1ye9H1 GLN 546 HA 0.26 -0.01 0.52 -0.75 4.36 4.38 1ye9H1 GLN 546 HB2 0.06 0.16 0.17 -0.04 2.15 2.51 1ye9H1 GLN 546 HB3 0.17 -0.08 0.01 -0.04 2.02 2.08 1ye9H1 GLN 546 HG2 0.09 0.16 0.11 -0.04 2.40 2.73 1ye9H1 GLN 546 HG3 0.07 -0.05 0.04 -0.04 2.39 2.41 1ye9H1 GLN 546 HE21 0.07 -0.03 -0.00 -0.04 6.97 6.96 1ye9H1 GLN 546 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 1ye9H1 LEU 547 H -0.06 0.42 -0.26 -0.55 8.37 7.93 1ye9H1 LEU 547 HA -0.13 0.01 0.40 -0.75 4.35 3.87 1ye9H1 LEU 547 HB2 -0.18 0.24 0.24 -0.04 1.64 1.89 1ye9H1 LEU 547 HB3 -0.30 -0.13 -0.03 -0.04 1.64 1.14 1ye9H1 LEU 547 HG -0.26 0.09 -0.17 -0.04 1.64 1.26 1ye9H1 LEU 547 HD13 -0.77 -0.02 -0.09 -0.04 0.93 0.01 1ye9H1 LEU 547 HD23 -0.38 -0.01 -0.08 -0.04 0.89 0.37 1ye9H1 ALA 548 H -0.11 0.56 -0.17 -0.55 8.40 8.13 1ye9H1 ALA 548 HA -0.17 -0.07 0.31 -0.75 4.34 3.66 1ye9H1 ALA 548 HB3 -0.21 0.08 0.09 -0.04 1.41 1.34 1ye9H1 HIS 549 H -0.19 0.31 -0.16 -0.55 8.41 7.82 1ye9H1 HIS 549 HA -0.24 -0.02 0.34 -0.75 4.63 3.96 1ye9H1 HIS 549 HB2 -0.72 0.14 0.07 -0.04 3.26 2.72 1ye9H1 HIS 549 HB3 -1.13 -0.09 0.13 -0.04 3.20 2.06 1ye9H1 HIS 549 HD2 -0.25 -0.03 0.04 -0.04 6.97 6.68 1ye9H1 HIS 549 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.63 1ye9H1 ILE 550 H -0.08 0.48 -0.88 -0.55 8.25 7.22 1ye9H1 ILE 550 HA 0.08 0.10 0.81 -0.75 4.18 4.41 1ye9H1 ILE 550 HB -0.13 0.16 0.20 -0.04 1.89 2.07 1ye9H1 ILE 550 HG12 0.28 -0.06 -0.08 -0.04 1.49 1.60 1ye9H1 ILE 550 HG13 0.12 0.26 0.04 -0.04 1.21 1.59 1ye9H1 ILE 550 HG23 -0.00 -0.05 -0.18 -0.04 0.93 0.65 1ye9H1 ILE 550 HD13 0.09 -0.05 -0.04 -0.04 0.88 0.85 1ye9H1 ASP 551 H -0.21 0.46 0.17 -0.55 8.40 8.27 1ye9H1 ASP 551 HA -0.09 0.08 0.45 -0.75 4.63 4.32 1ye9H1 ASP 551 HB2 -0.20 0.25 0.12 -0.04 2.71 2.84 1ye9H1 ASP 551 HB3 -0.77 -0.06 -0.03 -0.04 2.70 1.80 1ye9H1 LEU 552 H -0.07 0.20 0.14 -0.55 8.37 8.09 1ye9H1 LEU 552 HA -0.12 0.11 0.26 -0.75 4.35 3.85 1ye9H1 LEU 552 HB2 -0.04 0.00 0.15 -0.04 1.64 1.71 1ye9H1 LEU 552 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 1ye9H1 LEU 552 HG -0.10 0.06 0.00 -0.04 1.64 1.55 1ye9H1 LEU 552 HD13 -0.06 0.01 0.00 -0.04 0.93 0.85 1ye9H1 LEU 552 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 1ye9H1 THR 553 H -0.03 0.09 -0.18 -0.55 8.28 7.61 1ye9H1 THR 553 HA 0.01 0.09 0.37 -0.75 4.39 4.11 1ye9H1 THR 553 HB 0.25 -0.01 0.05 -0.04 4.32 4.56 1ye9H1 THR 553 HG23 0.12 0.02 -0.02 -0.04 1.22 1.29 1ye9H1 LEU 554 H -0.32 0.10 -0.12 -0.55 8.37 7.48 1ye9H1 LEU 554 HA -0.23 0.03 0.39 -0.75 4.35 3.78 1ye9H1 LEU 554 HB2 -2.10 0.01 0.07 -0.04 1.64 -0.43 1ye9H1 LEU 554 HB3 -0.82 0.12 0.09 -0.04 1.64 0.99 1ye9H1 LEU 554 HG -0.45 0.01 -0.39 -0.04 1.64 0.77 1ye9H1 LEU 554 HD13 -0.33 -0.00 -0.06 -0.04 0.93 0.49 1ye9H1 LEU 554 HD23 -0.56 0.03 -0.04 -0.04 0.89 0.28 1ye9H1 ALA 555 H -0.28 0.46 -0.26 -0.55 8.40 7.78 1ye9H1 ALA 555 HA -0.20 -0.02 0.26 -0.75 4.34 3.63 1ye9H1 ALA 555 HB3 -0.15 0.03 -0.05 -0.04 1.41 1.21 1ye9H1 GLN 556 H -0.08 0.59 -0.12 -0.55 8.47 8.31 1ye9H1 GLN 556 HA -0.04 -0.02 0.45 -0.75 4.36 3.99 1ye9H1 GLN 556 HB2 -0.02 0.10 0.20 -0.04 2.15 2.38 1ye9H1 GLN 556 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.90 1ye9H1 GLN 556 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 1ye9H1 GLN 556 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.31 1ye9H1 GLN 556 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 1ye9H1 GLN 556 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1ye9H1 ALA 557 H -0.01 0.79 0.03 -0.55 8.40 8.67 1ye9H1 ALA 557 HA 0.03 -0.02 0.42 -0.75 4.34 4.01 1ye9H1 ALA 557 HB3 0.07 -0.00 0.09 -0.04 1.41 1.53 1ye9H1 VAL 558 H -0.03 0.56 -0.15 -0.55 8.24 8.07 1ye9H1 VAL 558 HA 0.05 0.04 0.36 -0.75 4.13 3.81 1ye9H1 VAL 558 HB -0.08 0.09 0.11 -0.04 2.12 2.19 1ye9H1 VAL 558 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 1ye9H1 VAL 558 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 1ye9H1 ALA 559 H -0.04 0.75 0.08 -0.55 8.40 8.65 1ye9H1 ALA 559 HA -0.01 0.00 0.36 -0.75 4.34 3.94 1ye9H1 ALA 559 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1ye9H1 LYS 560 H 0.00 0.78 -0.19 -0.55 8.42 8.45 1ye9H1 LYS 560 HA 0.01 -0.11 0.43 -0.75 4.32 3.89 1ye9H1 LYS 560 HB2 0.01 -0.01 0.13 -0.04 1.87 1.95 1ye9H1 LYS 560 HB3 0.02 0.21 0.19 -0.04 1.79 2.17 1ye9H1 LYS 560 HG2 0.02 0.04 -0.18 -0.04 1.46 1.29 1ye9H1 LYS 560 HG3 0.01 -0.07 0.03 -0.04 1.46 1.40 1ye9H1 LYS 560 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1ye9H1 LYS 560 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1ye9H1 LYS 560 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1ye9H1 LYS 560 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1ye9H1 ASN 561 H 0.03 0.46 -0.03 -0.55 8.53 8.44 1ye9H1 ASN 561 HA 0.03 -0.03 0.39 -0.75 4.76 4.40 1ye9H1 ASN 561 HB2 0.05 0.13 0.16 -0.04 2.88 3.18 1ye9H1 ASN 561 HB3 0.06 -0.03 0.03 -0.04 2.79 2.81 1ye9H1 ASN 561 HD21 0.08 -0.08 -0.06 -0.04 7.03 6.93 1ye9H1 ASN 561 HD22 0.09 -0.00 -0.06 -0.04 7.74 7.73 1ye9H1 LEU 562 H 0.02 0.36 -0.36 -0.55 8.37 7.84 1ye9H1 LEU 562 HA 0.02 0.18 0.89 -0.75 4.35 4.68 1ye9H1 LEU 562 HB2 0.01 -0.04 -0.09 -0.04 1.64 1.47 1ye9H1 LEU 562 HB3 0.00 -0.02 0.08 -0.04 1.64 1.67 1ye9H1 LEU 562 HG 0.03 0.08 -0.11 -0.04 1.64 1.60 1ye9H1 LEU 562 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.73 1ye9H1 LEU 562 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78 1ye9H1 GLY 563 H 0.01 0.38 -0.11 -0.55 8.43 8.17 1ye9H1 GLY 563 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1ye9H1 GLY 563 HA3 0.01 0.05 0.42 -0.51 4.01 3.97 1ye9H1 ILE 564 H 0.00 0.20 -0.09 -0.55 8.25 7.80 1ye9H1 ILE 564 HA 0.00 0.18 0.41 -0.75 4.18 4.01 1ye9H1 ILE 564 HB -0.01 -0.05 -0.03 -0.04 1.89 1.76 1ye9H1 ILE 564 HG12 0.00 0.02 -0.17 -0.04 1.49 1.30 1ye9H1 ILE 564 HG13 0.00 -0.02 -1.46 -0.04 1.21 -0.31 1ye9H1 ILE 564 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.88 1ye9H1 ILE 564 HD13 -0.00 -0.02 -0.18 -0.04 0.88 0.64