============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 11 1.000 36.828 43.917 74.717 -99.200 -91.000 PHE 26 1.000 34.865 52.116 62.132 -99.200 -91.000 TYR 49 0.840 27.652 55.894 49.731 -99.200 -91.000 PHE 65 1.000 20.896 52.583 37.112 -99.200 -91.000 TRP 84 1.040 21.647 63.228 15.556 -99.200 -91.000 TRP6 84 1.020 19.906 61.619 15.628 -99.200 -91.000 HIS 96 0.900 26.301 77.266 -7.756 -99.200 -91.000 PHE 103 1.000 25.975 65.600 4.521 -99.200 -91.000 PHE 140 1.000 33.984 71.546 1.182 -99.200 -91.000 PHE 143 1.000 34.570 66.525 11.337 -99.200 -91.000 HIS 158 0.900 21.874 76.113 16.125 -99.200 -91.000 TYR 159 0.840 19.729 73.132 14.602 -99.200 -91.000 TRP 160 1.040 28.911 67.629 13.286 -99.200 -91.000 TRP6 160 1.020 28.121 65.698 12.189 -99.200 -91.000 PHE 162 1.000 29.032 64.254 21.257 -99.200 -91.000 TYR 173 0.840 31.092 68.037 18.370 -99.200 -91.000 PHE 179 1.000 30.940 59.964 17.740 -99.200 -91.000 TYR 186 0.840 40.562 55.402 7.226 -99.200 -91.000 TYR 203 0.840 22.298 52.206 -9.423 -99.200 -91.000 HIS 205 0.900 15.643 62.007 -8.275 -99.200 -91.000 TYR 233 0.840 41.271 63.757 13.898 -99.200 -91.000 PHE 237 1.000 30.124 61.977 3.358 -99.200 -91.000 TRP 239 1.040 26.645 61.188 -4.201 -99.200 -91.000 TRP6 239 1.020 26.683 62.504 -2.230 -99.200 -91.000 TRP 241 1.040 26.182 63.622 -13.291 -99.200 -91.000 TRP6 241 1.020 26.245 64.559 -11.117 -99.200 -91.000 TYR 246 0.840 22.292 61.402 -14.474 -99.200 -91.000 PHE 251 1.000 23.231 65.079 -5.421 -99.200 -91.000 TYR 256 0.840 27.323 54.242 0.359 -99.200 -91.000 PHE 258 1.000 30.209 56.435 5.373 -99.200 -91.000 TYR 260 0.840 34.483 56.848 9.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qiuC1 VAL 319 HA 0.05 -0.08 0.19 -0.75 4.13 3.54 1qiuC1 VAL 319 HB 0.14 -0.02 0.05 -0.04 2.12 2.25 1qiuC1 VAL 319 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.76 1qiuC1 VAL 319 HG23 0.05 0.00 0.02 -0.04 0.95 0.98 1qiuC1 SER 320 H 0.05 0.13 0.08 -0.55 8.46 8.17 1qiuC1 SER 320 HA 0.10 0.15 0.91 -0.75 4.49 4.90 1qiuC1 SER 320 HB2 0.04 0.02 0.02 -0.04 3.95 3.98 1qiuC1 SER 320 HB3 0.04 0.02 0.01 -0.04 3.93 3.97 1qiuC1 ILE 321 H 0.08 0.18 0.13 -0.55 8.25 8.09 1qiuC1 ILE 321 HA -0.02 0.23 0.85 -0.75 4.18 4.49 1qiuC1 ILE 321 HB -0.14 -0.03 -0.08 -0.04 1.89 1.60 1qiuC1 ILE 321 HG12 -0.02 0.04 -0.03 -0.04 1.49 1.44 1qiuC1 ILE 321 HG13 -0.08 -0.11 -0.32 -0.04 1.21 0.65 1qiuC1 ILE 321 HG23 -0.14 0.04 -0.25 -0.04 0.93 0.53 1qiuC1 ILE 321 HD13 -0.69 0.01 -0.33 -0.04 0.88 -0.18 1qiuC1 LYS 322 H -0.04 0.23 0.01 -0.55 8.42 8.07 1qiuC1 LYS 322 HA -0.00 0.20 0.90 -0.75 4.32 4.66 1qiuC1 LYS 322 HB2 -0.01 0.07 0.01 -0.04 1.87 1.90 1qiuC1 LYS 322 HB3 -0.02 0.05 0.20 -0.04 1.79 1.98 1qiuC1 LYS 322 HG2 -0.01 -0.17 -0.08 -0.04 1.46 1.17 1qiuC1 LYS 322 HG3 -0.00 0.05 0.02 -0.04 1.46 1.48 1qiuC1 LYS 322 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 1qiuC1 LYS 322 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1qiuC1 LYS 322 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.85 1qiuC1 LYS 322 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1qiuC1 LYS 323 H -0.01 0.31 -0.06 -0.55 8.42 8.10 1qiuC1 LYS 323 HA -0.04 0.41 0.47 -0.75 4.32 4.40 1qiuC1 LYS 323 HB2 0.01 -0.03 0.05 -0.04 1.87 1.85 1qiuC1 LYS 323 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 1qiuC1 LYS 323 HG2 -0.05 0.11 0.07 -0.04 1.46 1.55 1qiuC1 LYS 323 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1qiuC1 LYS 323 HD2 0.05 0.00 0.03 -0.04 1.69 1.73 1qiuC1 LYS 323 HD3 0.04 0.00 0.06 -0.04 1.68 1.74 1qiuC1 LYS 323 HE2 0.16 -0.06 0.00 -0.04 2.99 3.05 1qiuC1 LYS 323 HE3 0.16 0.03 0.01 -0.04 2.99 3.15 1qiuC1 SER 324 H -0.01 0.00 -0.66 -0.55 8.46 7.25 1qiuC1 SER 324 HA -0.00 0.10 0.46 -0.75 4.49 4.29 1qiuC1 SER 324 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 1qiuC1 SER 324 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 1qiuC1 SER 325 H -0.02 0.47 -0.48 -0.55 8.46 7.89 1qiuC1 SER 325 HA -0.01 0.16 0.78 -0.75 4.49 4.67 1qiuC1 SER 325 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 1qiuC1 SER 325 HB3 -0.01 0.02 -0.12 -0.04 3.93 3.78 1qiuC1 GLY 326 H -0.01 0.23 -0.03 -0.55 8.43 8.07 1qiuC1 GLY 326 HA2 -0.01 0.11 0.33 -0.51 4.01 3.94 1qiuC1 GLY 326 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 1qiuC1 LEU 327 H -0.04 0.15 -0.20 -0.55 8.37 7.74 1qiuC1 LEU 327 HA -0.06 0.21 1.09 -0.75 4.35 4.83 1qiuC1 LEU 327 HB2 -0.07 -0.00 -0.15 -0.04 1.64 1.38 1qiuC1 LEU 327 HB3 -0.16 -0.03 -0.17 -0.04 1.64 1.25 1qiuC1 LEU 327 HG -0.09 0.01 -0.09 -0.04 1.64 1.42 1qiuC1 LEU 327 HD13 -0.03 0.12 -0.22 -0.04 0.93 0.76 1qiuC1 LEU 327 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1qiuC1 ASN 328 H -0.15 0.67 0.32 -0.55 8.53 8.83 1qiuC1 ASN 328 HA -0.20 0.06 0.59 -0.75 4.76 4.46 1qiuC1 ASN 328 HB2 -0.03 -0.02 -0.27 -0.04 2.88 2.52 1qiuC1 ASN 328 HB3 -0.02 0.12 -0.02 -0.04 2.79 2.83 1qiuC1 ASN 328 HD21 0.04 -0.02 0.05 -0.04 7.03 7.06 1qiuC1 ASN 328 HD22 0.03 0.04 0.01 -0.04 7.74 7.79 1qiuC1 PHE 329 H 0.09 0.15 0.16 -0.55 8.34 8.18 1qiuC1 PHE 329 HA -0.00 0.40 0.82 -0.75 4.62 5.09 1qiuC1 PHE 329 HB2 0.00 0.00 0.01 -0.04 3.15 3.13 1qiuC1 PHE 329 HB3 -0.00 -0.25 -0.04 -0.04 3.06 2.73 1qiuC1 PHE 329 HD2 0.00 -0.05 -0.42 -0.04 7.28 6.77 1qiuC1 PHE 329 HE2 0.00 0.03 -0.12 -0.04 7.38 7.25 1qiuC1 PHE 329 HZ 0.00 0.17 -0.09 -0.04 7.32 7.36 1qiuC1 ASP 330 H 0.21 0.13 0.01 -0.55 8.40 8.20 1qiuC1 ASP 330 HA 0.07 0.10 0.65 -0.75 4.63 4.69 1qiuC1 ASP 330 HB2 0.04 0.07 -0.08 -0.04 2.71 2.69 1qiuC1 ASP 330 HB3 0.04 0.11 0.07 -0.04 2.70 2.88 1qiuC1 ASN 331 H 0.04 0.16 0.06 -0.55 8.53 8.25 1qiuC1 ASN 331 HA -0.00 0.04 0.32 -0.75 4.76 4.36 1qiuC1 ASN 331 HB2 0.01 -0.03 -0.09 -0.04 2.88 2.73 1qiuC1 ASN 331 HB3 0.01 0.35 0.31 -0.04 2.79 3.42 1qiuC1 ASN 331 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.02 1qiuC1 ASN 331 HD22 0.00 0.06 0.09 -0.04 7.74 7.85 1qiuC1 THR 332 H -0.02 -0.00 -0.07 -0.55 8.28 7.64 1qiuC1 THR 332 HA -0.41 -0.01 0.21 -0.75 4.39 3.43 1qiuC1 THR 332 HB -0.08 0.25 0.09 -0.04 4.32 4.54 1qiuC1 THR 332 HG23 -0.24 0.00 0.12 -0.04 1.22 1.06 1qiuC1 ALA 333 H 0.15 -0.15 -0.68 -0.55 8.40 7.17 1qiuC1 ALA 333 HA 0.13 0.16 0.85 -0.75 4.34 4.73 1qiuC1 ALA 333 HB3 0.05 0.07 0.02 -0.04 1.41 1.51 1qiuC1 ILE 334 H 0.16 0.15 0.09 -0.55 8.25 8.09 1qiuC1 ILE 334 HA -0.20 0.20 0.51 -0.75 4.18 3.94 1qiuC1 ILE 334 HB -0.01 -0.01 0.05 -0.04 1.89 1.88 1qiuC1 ILE 334 HG12 -0.12 0.00 -0.07 -0.04 1.49 1.26 1qiuC1 ILE 334 HG13 0.22 -0.00 0.05 -0.04 1.21 1.43 1qiuC1 ILE 334 HG23 -0.16 -0.00 -0.10 -0.04 0.93 0.62 1qiuC1 ILE 334 HD13 0.04 0.00 -0.06 -0.04 0.88 0.83 1qiuC1 ALA 335 H -0.14 0.52 0.31 -0.55 8.40 8.54 1qiuC1 ALA 335 HA -0.05 0.06 0.56 -0.75 4.34 4.15 1qiuC1 ALA 335 HB3 -0.05 0.04 -0.17 -0.04 1.41 1.19 1qiuC1 ILE 336 H 0.01 0.15 0.14 -0.55 8.25 7.99 1qiuC1 ILE 336 HA 0.00 0.18 0.78 -0.75 4.18 4.40 1qiuC1 ILE 336 HB 0.07 0.04 -0.00 -0.04 1.89 1.96 1qiuC1 ILE 336 HG12 0.07 -0.05 0.18 -0.04 1.49 1.66 1qiuC1 ILE 336 HG13 0.32 -0.02 0.10 -0.04 1.21 1.57 1qiuC1 ILE 336 HG23 0.01 0.00 0.02 -0.04 0.93 0.93 1qiuC1 ILE 336 HD13 0.13 0.00 0.03 -0.04 0.88 1.00 1qiuC1 ASN 337 H 0.02 0.49 0.04 -0.55 8.53 8.53 1qiuC1 ASN 337 HA 0.10 0.12 0.57 -0.75 4.76 4.79 1qiuC1 ASN 337 HB2 0.01 -0.02 -0.13 -0.04 2.88 2.70 1qiuC1 ASN 337 HB3 0.01 -0.07 -0.05 -0.04 2.79 2.63 1qiuC1 ASN 337 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.92 1qiuC1 ASN 337 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1qiuC1 ALA 338 H 0.11 0.31 0.06 -0.55 8.40 8.33 1qiuC1 ALA 338 HA -0.04 0.01 0.49 -0.75 4.34 4.05 1qiuC1 ALA 338 HB3 -0.27 -0.00 -0.10 -0.04 1.41 0.99 1qiuC1 GLY 339 H -0.05 0.08 0.06 -0.55 8.43 7.97 1qiuC1 GLY 339 HA2 -0.04 0.22 0.86 -0.51 4.01 4.54 1qiuC1 GLY 339 HA3 -0.03 -0.07 0.39 -0.51 4.01 3.78 1qiuC1 LYS 340 H -0.03 0.09 0.17 -0.55 8.42 8.09 1qiuC1 LYS 340 HA -0.03 0.10 0.54 -0.75 4.32 4.18 1qiuC1 LYS 340 HB2 -0.02 -0.00 0.14 -0.04 1.87 1.94 1qiuC1 LYS 340 HB3 -0.02 0.03 0.07 -0.04 1.79 1.82 1qiuC1 LYS 340 HG2 -0.02 0.03 0.06 -0.04 1.46 1.50 1qiuC1 LYS 340 HG3 -0.02 -0.04 0.10 -0.04 1.46 1.46 1qiuC1 LYS 340 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1qiuC1 LYS 340 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1qiuC1 LYS 340 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1qiuC1 LYS 340 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1qiuC1 GLY 341 H -0.03 0.16 0.21 -0.55 8.43 8.22 1qiuC1 GLY 341 HA2 -0.03 0.19 0.45 -0.51 4.01 4.11 1qiuC1 GLY 341 HA3 -0.02 0.04 0.39 -0.51 4.01 3.91 1qiuC1 LEU 342 H -0.06 0.29 -0.85 -0.55 8.37 7.20 1qiuC1 LEU 342 HA -0.07 0.18 1.00 -0.75 4.35 4.70 1qiuC1 LEU 342 HB2 -0.08 -0.01 -0.18 -0.04 1.64 1.33 1qiuC1 LEU 342 HB3 -0.16 -0.03 -0.16 -0.04 1.64 1.26 1qiuC1 LEU 342 HG -0.06 0.01 -0.11 -0.04 1.64 1.44 1qiuC1 LEU 342 HD13 -0.02 0.04 -0.19 -0.04 0.93 0.71 1qiuC1 LEU 342 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.72 1qiuC1 GLU 343 H -0.16 0.88 0.36 -0.55 8.60 9.13 1qiuC1 GLU 343 HA -0.49 0.11 0.46 -0.75 4.29 3.62 1qiuC1 GLU 343 HB2 -0.12 -0.04 0.10 -0.04 2.09 1.99 1qiuC1 GLU 343 HB3 -0.11 0.08 -0.35 -0.04 1.99 1.58 1qiuC1 GLU 343 HG2 -0.04 0.04 -0.48 -0.04 2.34 1.82 1qiuC1 GLU 343 HG3 -0.03 -0.00 -0.57 -0.04 2.34 1.70 1qiuC1 PHE 344 H -0.16 0.18 0.12 -0.55 8.34 7.93 1qiuC1 PHE 344 HA -0.00 0.23 1.00 -0.75 4.62 5.10 1qiuC1 PHE 344 HB2 0.00 -0.06 0.05 -0.04 3.15 3.10 1qiuC1 PHE 344 HB3 -0.00 0.16 -0.12 -0.04 3.06 3.06 1qiuC1 PHE 344 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.19 1qiuC1 PHE 344 HE2 -0.00 -0.02 0.00 -0.04 7.38 7.31 1qiuC1 PHE 344 HZ -0.01 0.21 0.10 -0.04 7.32 7.58 1qiuC1 ASP 345 H 0.11 0.58 0.10 -0.55 8.40 8.65 1qiuC1 ASP 345 HA 0.04 -0.04 0.37 -0.75 4.63 4.25 1qiuC1 ASP 345 HB2 0.01 0.03 -0.01 -0.04 2.71 2.70 1qiuC1 ASP 345 HB3 0.03 0.05 0.10 -0.04 2.70 2.84 1qiuC1 THR 346 H 0.05 0.14 0.25 -0.55 8.28 8.18 1qiuC1 THR 346 HA 0.04 0.14 0.52 -0.75 4.39 4.34 1qiuC1 THR 346 HB 0.03 -0.05 0.12 -0.04 4.32 4.38 1qiuC1 THR 346 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.16 1qiuC1 ASN 347 H 0.02 0.04 -0.08 -0.55 8.53 7.96 1qiuC1 ASN 347 HA 0.01 0.20 0.55 -0.75 4.76 4.76 1qiuC1 ASN 347 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 1qiuC1 ASN 347 HB3 0.01 0.03 0.16 -0.04 2.79 2.94 1qiuC1 ASN 347 HD21 0.02 0.03 -0.00 -0.04 7.03 7.03 1qiuC1 ASN 347 HD22 0.02 -0.03 0.04 -0.04 7.74 7.73 1qiuC1 THR 348 H 0.01 0.43 -0.55 -0.55 8.28 7.62 1qiuC1 THR 348 HA -0.00 0.11 0.70 -0.75 4.39 4.44 1qiuC1 THR 348 HB 0.00 0.08 0.11 -0.04 4.32 4.48 1qiuC1 THR 348 HG23 -0.00 -0.15 0.04 -0.04 1.22 1.06 1qiuC1 SER 349 H -0.00 0.15 0.16 -0.55 8.46 8.22 1qiuC1 SER 349 HA -0.00 0.11 0.38 -0.75 4.49 4.22 1qiuC1 SER 349 HB2 -0.00 0.01 0.15 -0.04 3.95 4.06 1qiuC1 SER 349 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 1qiuC1 GLU 350 H -0.00 0.03 -0.45 -0.55 8.60 7.63 1qiuC1 GLU 350 HA -0.00 0.30 0.99 -0.75 4.29 4.82 1qiuC1 GLU 350 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 1qiuC1 GLU 350 HB3 -0.01 -0.08 0.17 -0.04 1.99 2.03 1qiuC1 GLU 350 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1qiuC1 GLU 350 HG3 -0.00 0.11 -0.16 -0.04 2.34 2.24 1qiuC1 SER 351 H -0.00 0.40 -0.17 -0.55 8.46 8.14 1qiuC1 SER 351 HA -0.01 -0.00 0.11 -0.75 4.49 3.83 1qiuC1 SER 351 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 1qiuC1 SER 351 HB3 0.00 0.07 0.17 -0.04 3.93 4.14 1qiuC1 PRO 352 HA -0.01 0.06 0.24 -0.51 4.44 4.22 1qiuC1 PRO 352 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.22 1qiuC1 PRO 352 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 1qiuC1 PRO 352 HG2 -0.01 0.01 0.04 -0.04 2.03 2.04 1qiuC1 PRO 352 HG3 -0.00 0.02 -0.03 -0.04 2.03 1.98 1qiuC1 PRO 352 HD2 -0.01 0.03 0.29 -0.04 3.68 3.96 1qiuC1 PRO 352 HD3 -0.00 0.20 0.20 -0.04 3.65 4.01 1qiuC1 ASP 353 H -0.01 0.24 -0.11 -0.55 8.40 7.97 1qiuC1 ASP 353 HA -0.02 -0.01 0.36 -0.75 4.63 4.20 1qiuC1 ASP 353 HB2 -0.01 -0.03 0.20 -0.04 2.71 2.83 1qiuC1 ASP 353 HB3 -0.01 -0.07 0.06 -0.04 2.70 2.64 1qiuC1 ILE 354 H -0.01 0.40 -0.20 -0.55 8.25 7.88 1qiuC1 ILE 354 HA -0.02 0.14 0.71 -0.75 4.18 4.25 1qiuC1 ILE 354 HB -0.01 -0.11 0.08 -0.04 1.89 1.81 1qiuC1 ILE 354 HG12 -0.01 0.05 -0.06 -0.04 1.49 1.42 1qiuC1 ILE 354 HG13 -0.01 -0.02 -0.10 -0.04 1.21 1.04 1qiuC1 ILE 354 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1qiuC1 ILE 354 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.81 1qiuC1 ASN 355 H -0.05 0.32 -0.07 -0.55 8.53 8.18 1qiuC1 ASN 355 HA 0.01 0.23 0.79 -0.75 4.76 5.04 1qiuC1 ASN 355 HB2 -0.13 0.05 0.11 -0.04 2.88 2.87 1qiuC1 ASN 355 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.66 1qiuC1 ASN 355 HD21 -0.02 -0.12 0.03 -0.04 7.03 6.88 1qiuC1 ASN 355 HD22 -0.08 -0.03 -0.00 -0.04 7.74 7.59 1qiuC1 PRO 356 HA 0.05 0.01 0.45 -0.51 4.44 4.44 1qiuC1 PRO 356 HB2 0.02 0.12 -0.01 -0.04 2.28 2.38 1qiuC1 PRO 356 HB3 0.01 -0.01 0.07 -0.04 2.02 2.06 1qiuC1 PRO 356 HG2 0.02 -0.05 0.02 -0.04 2.03 1.99 1qiuC1 PRO 356 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 1qiuC1 PRO 356 HD2 0.02 0.23 0.14 -0.04 3.68 4.03 1qiuC1 PRO 356 HD3 0.01 0.07 -0.22 -0.04 3.65 3.46 1qiuC1 ILE 357 H 0.11 0.08 0.23 -0.55 8.25 8.11 1qiuC1 ILE 357 HA 0.26 0.17 0.82 -0.75 4.18 4.68 1qiuC1 ILE 357 HB 0.36 0.01 0.10 -0.04 1.89 2.31 1qiuC1 ILE 357 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 1qiuC1 ILE 357 HG13 -0.19 0.09 0.03 -0.04 1.21 1.09 1qiuC1 ILE 357 HG23 0.07 -0.02 0.03 -0.04 0.93 0.97 1qiuC1 ILE 357 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1qiuC1 LYS 358 H -0.04 0.98 0.47 -0.55 8.42 9.28 1qiuC1 LYS 358 HA 0.01 0.07 0.53 -0.75 4.32 4.18 1qiuC1 LYS 358 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.89 1qiuC1 LYS 358 HB3 -0.02 0.09 -0.15 -0.04 1.79 1.68 1qiuC1 LYS 358 HG2 -0.01 -0.05 -0.16 -0.04 1.46 1.19 1qiuC1 LYS 358 HG3 0.01 0.03 -0.19 -0.04 1.46 1.26 1qiuC1 LYS 358 HD2 0.05 0.26 -0.45 -0.04 1.69 1.50 1qiuC1 LYS 358 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.54 1qiuC1 LYS 358 HE2 0.02 -0.09 -0.14 -0.04 2.99 2.74 1qiuC1 LYS 358 HE3 0.02 -0.06 -0.36 -0.04 2.99 2.55 1qiuC1 THR 359 H 0.07 0.10 0.15 -0.55 8.28 8.05 1qiuC1 THR 359 HA 0.00 0.27 0.78 -0.75 4.39 4.69 1qiuC1 THR 359 HB 0.04 0.04 -0.05 -0.04 4.32 4.31 1qiuC1 THR 359 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 1qiuC1 LYS 360 H -0.01 0.69 -0.21 -0.55 8.42 8.33 1qiuC1 LYS 360 HA 0.02 0.12 0.63 -0.75 4.32 4.34 1qiuC1 LYS 360 HB2 -0.04 0.06 -0.40 -0.04 1.87 1.45 1qiuC1 LYS 360 HB3 -0.03 -0.18 -0.03 -0.04 1.79 1.51 1qiuC1 LYS 360 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.21 1qiuC1 LYS 360 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.36 1qiuC1 LYS 360 HD2 -0.04 0.11 -0.11 -0.04 1.69 1.60 1qiuC1 LYS 360 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.49 1qiuC1 LYS 360 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1qiuC1 LYS 360 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1qiuC1 ILE 361 H 0.01 0.19 0.01 -0.55 8.25 7.91 1qiuC1 ILE 361 HA -0.05 0.18 0.85 -0.75 4.18 4.40 1qiuC1 ILE 361 HB -0.15 -0.02 -0.01 -0.04 1.89 1.67 1qiuC1 ILE 361 HG12 -0.09 0.01 -0.05 -0.04 1.49 1.31 1qiuC1 ILE 361 HG13 -0.12 0.04 -0.27 -0.04 1.21 0.83 1qiuC1 ILE 361 HG23 -0.17 0.00 -0.23 -0.04 0.93 0.49 1qiuC1 ILE 361 HD13 -0.76 0.02 -0.25 -0.04 0.88 -0.16 1qiuC1 GLY 362 H -0.06 0.14 0.01 -0.55 8.43 7.97 1qiuC1 GLY 362 HA2 -0.03 0.17 0.63 -0.51 4.01 4.27 1qiuC1 GLY 362 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.80 1qiuC1 SER 363 H -0.03 0.12 0.15 -0.55 8.46 8.16 1qiuC1 SER 363 HA -0.03 0.07 0.50 -0.75 4.49 4.28 1qiuC1 SER 363 HB2 -0.02 0.01 0.14 -0.04 3.95 4.03 1qiuC1 SER 363 HB3 -0.02 0.04 0.06 -0.04 3.93 3.96 1qiuC1 GLY 364 H -0.03 0.16 0.21 -0.55 8.43 8.22 1qiuC1 GLY 364 HA2 -0.03 0.09 0.43 -0.51 4.01 4.00 1qiuC1 GLY 364 HA3 -0.03 0.13 0.62 -0.51 4.01 4.22 1qiuC1 ILE 365 H -0.05 0.38 -0.36 -0.55 8.25 7.66 1qiuC1 ILE 365 HA -0.05 0.24 1.20 -0.75 4.18 4.81 1qiuC1 ILE 365 HB -0.11 -0.09 -0.03 -0.04 1.89 1.61 1qiuC1 ILE 365 HG12 -0.04 0.03 -0.20 -0.04 1.49 1.24 1qiuC1 ILE 365 HG13 -0.04 -0.02 -0.38 -0.04 1.21 0.72 1qiuC1 ILE 365 HG23 -0.14 0.02 -0.06 -0.04 0.93 0.70 1qiuC1 ILE 365 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.69 1qiuC1 ASP 366 H -0.10 0.78 0.39 -0.55 8.40 8.92 1qiuC1 ASP 366 HA -0.19 0.13 0.68 -0.75 4.63 4.51 1qiuC1 ASP 366 HB2 -0.03 -0.02 -0.30 -0.04 2.71 2.32 1qiuC1 ASP 366 HB3 -0.01 0.01 -0.17 -0.04 2.70 2.49 1qiuC1 TYR 367 H 0.03 0.16 0.12 -0.55 8.29 8.04 1qiuC1 TYR 367 HA -0.00 0.22 0.81 -0.75 4.56 4.84 1qiuC1 TYR 367 HB2 0.00 -0.03 0.06 -0.04 3.06 3.05 1qiuC1 TYR 367 HB3 0.00 0.08 -0.08 -0.04 2.98 2.94 1qiuC1 TYR 367 HD2 -0.00 0.01 -0.21 -0.04 7.15 6.91 1qiuC1 TYR 367 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.74 1qiuC1 ASN 368 H 0.15 0.67 0.16 -0.55 8.53 8.96 1qiuC1 ASN 368 HA 0.05 0.12 0.50 -0.75 4.76 4.68 1qiuC1 ASN 368 HB2 0.02 0.22 0.05 -0.04 2.88 3.13 1qiuC1 ASN 368 HB3 0.04 -0.41 0.10 -0.04 2.79 2.49 1qiuC1 ASN 368 HD21 -0.01 0.09 0.02 -0.04 7.03 7.09 1qiuC1 ASN 368 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1qiuC1 GLU 369 H 0.03 0.19 0.17 -0.55 8.60 8.44 1qiuC1 GLU 369 HA 0.03 0.14 0.43 -0.75 4.29 4.13 1qiuC1 GLU 369 HB2 0.01 -0.01 0.08 -0.04 2.09 2.12 1qiuC1 GLU 369 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 1qiuC1 GLU 369 HG2 0.03 -0.04 0.12 -0.04 2.34 2.41 1qiuC1 GLU 369 HG3 0.02 0.03 0.06 -0.04 2.34 2.40 1qiuC1 ASN 370 H 0.02 -0.03 -0.38 -0.55 8.53 7.59 1qiuC1 ASN 370 HA -0.00 0.22 0.61 -0.75 4.76 4.83 1qiuC1 ASN 370 HB2 0.00 -0.06 0.03 -0.04 2.88 2.81 1qiuC1 ASN 370 HB3 -0.00 0.06 0.15 -0.04 2.79 2.96 1qiuC1 ASN 370 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.00 1qiuC1 ASN 370 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1qiuC1 GLY 371 H 0.02 0.58 -0.63 -0.55 8.43 7.86 1qiuC1 GLY 371 HA2 -0.05 0.06 0.24 -0.51 4.01 3.75 1qiuC1 GLY 371 HA3 -0.05 0.08 0.36 -0.51 4.01 3.89 1qiuC1 ALA 372 H 0.05 -0.10 -0.44 -0.55 8.40 7.36 1qiuC1 ALA 372 HA 0.07 0.17 0.70 -0.75 4.34 4.53 1qiuC1 ALA 372 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1qiuC1 MET 373 H 0.07 0.13 0.19 -0.55 8.47 8.31 1qiuC1 MET 373 HA -0.03 0.26 0.66 -0.75 4.52 4.65 1qiuC1 MET 373 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 1qiuC1 MET 373 HB3 -0.07 0.02 0.00 -0.04 2.03 1.94 1qiuC1 MET 373 HG2 0.03 0.03 -0.04 -0.04 2.63 2.61 1qiuC1 MET 373 HG3 0.12 -0.00 0.09 -0.04 2.56 2.72 1qiuC1 MET 373 HE3 0.00 0.00 -0.00 -0.04 2.10 2.07 1qiuC1 ILE 374 H -0.06 0.69 0.39 -0.55 8.25 8.72 1qiuC1 ILE 374 HA -0.04 0.14 0.75 -0.75 4.18 4.28 1qiuC1 ILE 374 HB -0.04 0.03 0.03 -0.04 1.89 1.87 1qiuC1 ILE 374 HG12 0.01 0.06 -0.30 -0.04 1.49 1.22 1qiuC1 ILE 374 HG13 0.04 -0.03 -0.47 -0.04 1.21 0.72 1qiuC1 ILE 374 HG23 -0.07 0.01 -0.33 -0.04 0.93 0.50 1qiuC1 ILE 374 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1qiuC1 THR 375 H 0.07 0.14 0.14 -0.55 8.28 8.08 1qiuC1 THR 375 HA 0.02 0.26 0.81 -0.75 4.39 4.73 1qiuC1 THR 375 HB 0.06 0.06 -0.03 -0.04 4.32 4.37 1qiuC1 THR 375 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 1qiuC1 LYS 376 H 0.00 0.61 -0.01 -0.55 8.42 8.47 1qiuC1 LYS 376 HA 0.04 0.05 0.50 -0.75 4.32 4.16 1qiuC1 LYS 376 HB2 -0.01 0.01 -0.28 -0.04 1.87 1.55 1qiuC1 LYS 376 HB3 -0.02 -0.11 -0.04 -0.04 1.79 1.58 1qiuC1 LYS 376 HG2 -0.02 0.02 -0.26 -0.04 1.46 1.16 1qiuC1 LYS 376 HG3 0.00 0.02 -0.08 -0.04 1.46 1.36 1qiuC1 LYS 376 HD2 -0.01 0.03 -0.10 -0.04 1.69 1.57 1qiuC1 LYS 376 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.48 1qiuC1 LYS 376 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1qiuC1 LYS 376 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1qiuC1 LEU 377 H -0.05 0.17 0.12 -0.55 8.37 8.07 1qiuC1 LEU 377 HA -0.11 0.11 0.68 -0.75 4.35 4.28 1qiuC1 LEU 377 HB2 -0.33 -0.01 0.01 -0.04 1.64 1.27 1qiuC1 LEU 377 HB3 -0.26 0.05 -0.13 -0.04 1.64 1.26 1qiuC1 LEU 377 HG -0.42 0.14 -0.11 -0.04 1.64 1.20 1qiuC1 LEU 377 HD13 -1.11 -0.01 -0.19 -0.04 0.93 -0.43 1qiuC1 LEU 377 HD23 -0.13 0.00 -0.20 -0.04 0.89 0.53 1qiuC1 GLY 378 H -0.10 0.11 0.07 -0.55 8.43 7.96 1qiuC1 GLY 378 HA2 -0.08 0.22 0.84 -0.51 4.01 4.48 1qiuC1 GLY 378 HA3 -0.07 0.00 0.33 -0.51 4.01 3.76 1qiuC1 ALA 379 H -0.09 0.11 0.13 -0.55 8.40 8.01 1qiuC1 ALA 379 HA -0.12 0.03 0.42 -0.75 4.34 3.92 1qiuC1 ALA 379 HB3 -0.13 0.01 0.09 -0.04 1.41 1.34 1qiuC1 GLY 380 H -0.12 0.13 0.18 -0.55 8.43 8.07 1qiuC1 GLY 380 HA2 -0.11 -0.07 0.34 -0.51 4.01 3.66 1qiuC1 GLY 380 HA3 -0.10 0.17 0.69 -0.51 4.01 4.25 1qiuC1 LEU 381 H -0.12 0.42 -0.15 -0.55 8.37 7.97 1qiuC1 LEU 381 HA -0.11 0.26 1.14 -0.75 4.35 4.88 1qiuC1 LEU 381 HB2 -0.16 -0.06 -0.02 -0.04 1.64 1.36 1qiuC1 LEU 381 HB3 -0.16 -0.02 0.09 -0.04 1.64 1.51 1qiuC1 LEU 381 HG -0.10 0.00 -0.28 -0.04 1.64 1.23 1qiuC1 LEU 381 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1qiuC1 LEU 381 HD23 -0.08 0.03 -0.18 -0.04 0.89 0.62 1qiuC1 SER 382 H -0.18 0.47 0.36 -0.55 8.46 8.56 1qiuC1 SER 382 HA -0.38 -0.00 0.44 -0.75 4.49 3.80 1qiuC1 SER 382 HB2 -0.10 -0.08 0.13 -0.04 3.95 3.86 1qiuC1 SER 382 HB3 -0.12 0.11 0.00 -0.04 3.93 3.88 1qiuC1 PHE 383 H -0.12 0.14 0.17 -0.55 8.34 7.97 1qiuC1 PHE 383 HA -0.02 0.26 0.87 -0.75 4.62 4.98 1qiuC1 PHE 383 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 1qiuC1 PHE 383 HB3 -0.01 -0.01 -0.05 -0.04 3.06 2.95 1qiuC1 PHE 383 HD2 -0.01 0.02 -0.17 -0.04 7.28 7.08 1qiuC1 PHE 383 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.27 1qiuC1 PHE 383 HZ -0.02 0.30 0.06 -0.04 7.32 7.62 1qiuC1 ASP 384 H 0.13 0.55 0.18 -0.55 8.40 8.71 1qiuC1 ASP 384 HA 0.05 0.19 0.55 -0.75 4.63 4.67 1qiuC1 ASP 384 HB2 0.02 -0.06 0.18 -0.04 2.71 2.81 1qiuC1 ASP 384 HB3 0.03 0.10 0.01 -0.04 2.70 2.80 1qiuC1 ASN 385 H 0.02 0.12 0.15 -0.55 8.53 8.27 1qiuC1 ASN 385 HA 0.02 0.25 0.67 -0.75 4.76 4.95 1qiuC1 ASN 385 HB2 0.01 0.06 0.02 -0.04 2.88 2.92 1qiuC1 ASN 385 HB3 0.01 0.05 0.08 -0.04 2.79 2.89 1qiuC1 ASN 385 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1qiuC1 ASN 385 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 1qiuC1 SER 386 H 0.01 0.05 0.05 -0.55 8.46 8.02 1qiuC1 SER 386 HA -0.01 0.18 0.46 -0.75 4.49 4.36 1qiuC1 SER 386 HB2 -0.01 0.07 0.13 -0.04 3.95 4.11 1qiuC1 SER 386 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 1qiuC1 GLY 387 H 0.01 0.08 -1.05 -0.55 8.43 6.92 1qiuC1 GLY 387 HA2 -0.09 0.09 0.16 -0.51 4.01 3.66 1qiuC1 GLY 387 HA3 -0.10 0.14 0.49 -0.51 4.01 4.02 1qiuC1 ALA 388 H 0.04 -0.14 -0.24 -0.55 8.40 7.52 1qiuC1 ALA 388 HA 0.05 0.20 0.64 -0.75 4.34 4.48 1qiuC1 ALA 388 HB3 0.03 0.01 -0.02 -0.04 1.41 1.38 1qiuC1 ILE 389 H 0.08 0.15 0.15 -0.55 8.25 8.08 1qiuC1 ILE 389 HA 0.11 0.21 0.75 -0.75 4.18 4.50 1qiuC1 ILE 389 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 1qiuC1 ILE 389 HG12 0.25 0.04 -0.08 -0.04 1.49 1.67 1qiuC1 ILE 389 HG13 0.18 -0.05 0.03 -0.04 1.21 1.33 1qiuC1 ILE 389 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.71 1qiuC1 ILE 389 HD13 0.07 -0.00 -0.01 -0.04 0.88 0.90 1qiuC1 THR 390 H -0.03 0.82 0.41 -0.55 8.28 8.93 1qiuC1 THR 390 HA -0.02 0.16 0.95 -0.75 4.39 4.73 1qiuC1 THR 390 HB -0.02 0.04 0.06 -0.04 4.32 4.37 1qiuC1 THR 390 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 1qiuC1 ILE 391 H -0.03 0.09 0.17 -0.55 8.25 7.92 1qiuC1 ILE 391 HA -0.07 0.19 0.73 -0.75 4.18 4.28 1qiuC1 ILE 391 HB -0.04 -0.05 0.16 -0.04 1.89 1.92 1qiuC1 ILE 391 HG12 -0.06 0.06 0.02 -0.04 1.49 1.47 1qiuC1 ILE 391 HG13 -0.04 -0.07 0.02 -0.04 1.21 1.08 1qiuC1 ILE 391 HG23 -0.06 0.01 -0.04 -0.04 0.93 0.80 1qiuC1 ILE 391 HD13 -0.04 -0.00 0.02 -0.04 0.88 0.82 1qiuC1 GLY 392 H -0.08 0.66 0.26 -0.55 8.43 8.73 1qiuC1 GLY 392 HA2 -0.07 -0.05 0.31 -0.51 4.01 3.69 1qiuC1 GLY 392 HA3 -0.05 0.16 0.69 -0.51 4.01 4.30 1qiuC1 ASN 393 H -0.07 0.15 0.06 -0.55 8.53 8.12 1qiuC1 ASN 393 HA -0.08 0.31 0.97 -0.75 4.76 5.20 1qiuC1 ASN 393 HB2 -0.10 -0.13 0.03 -0.04 2.88 2.65 1qiuC1 ASN 393 HB3 -0.09 0.45 -0.18 -0.04 2.79 2.94 1qiuC1 ASN 393 HD21 -0.11 -0.09 0.10 -0.04 7.03 6.88 1qiuC1 ASN 393 HD22 -0.10 -0.00 0.13 -0.04 7.74 7.73 1qiuC1 LYS 394 H -0.06 0.24 0.07 -0.55 8.42 8.11 1qiuC1 LYS 394 HA -0.02 0.06 0.50 -0.75 4.32 4.10 1qiuC1 LYS 394 HB2 -0.01 -0.00 0.14 -0.04 1.87 1.95 1qiuC1 LYS 394 HB3 -0.02 0.04 0.10 -0.04 1.79 1.87 1qiuC1 LYS 394 HG2 -0.07 0.02 0.23 -0.04 1.46 1.61 1qiuC1 LYS 394 HG3 -0.04 -0.02 0.19 -0.04 1.46 1.54 1qiuC1 LYS 394 HD2 -0.01 -0.01 0.09 -0.04 1.69 1.72 1qiuC1 LYS 394 HD3 -0.04 -0.01 0.12 -0.04 1.68 1.71 1qiuC1 LYS 394 HE2 -0.15 0.19 0.20 -0.04 2.99 3.19 1qiuC1 LYS 394 HE3 -0.08 -0.00 0.08 -0.04 2.99 2.94 1qiuC1 ASN 395 H -0.02 0.33 0.16 -0.55 8.53 8.45 1qiuC1 ASN 395 HA -0.01 -0.03 0.36 -0.75 4.76 4.32 1qiuC1 ASN 395 HB2 -0.00 0.26 0.06 -0.04 2.88 3.16 1qiuC1 ASN 395 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 1qiuC1 ASN 395 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 1qiuC1 ASN 395 HD22 0.02 -0.01 -0.12 -0.04 7.74 7.59 1qiuC1 ASP 396 H -0.02 0.34 0.16 -0.55 8.40 8.33 1qiuC1 ASP 396 HA -0.03 0.13 0.49 -0.75 4.63 4.46 1qiuC1 ASP 396 HB2 -0.02 0.00 0.13 -0.04 2.71 2.79 1qiuC1 ASP 396 HB3 -0.05 0.00 0.08 -0.04 2.70 2.70 1qiuC1 ASP 397 H -0.10 0.72 0.23 -0.55 8.40 8.70 1qiuC1 ASP 397 HA -0.15 0.01 0.80 -0.75 4.63 4.54 1qiuC1 ASP 397 HB2 -0.15 0.10 -0.18 -0.04 2.71 2.44 1qiuC1 ASP 397 HB3 -0.23 0.06 0.10 -0.04 2.70 2.59 1qiuC1 LYS 398 H -0.22 0.15 0.09 -0.55 8.42 7.89 1qiuC1 LYS 398 HA -0.59 0.24 0.85 -0.75 4.32 4.08 1qiuC1 LYS 398 HB2 -0.34 -0.03 0.11 -0.04 1.87 1.57 1qiuC1 LYS 398 HB3 -0.80 0.04 0.23 -0.04 1.79 1.22 1qiuC1 LYS 398 HG2 -0.78 0.04 0.04 -0.04 1.46 0.73 1qiuC1 LYS 398 HG3 -0.28 -0.05 -0.09 -0.04 1.46 1.00 1qiuC1 LYS 398 HD2 -0.20 -0.03 0.03 -0.04 1.69 1.44 1qiuC1 LYS 398 HD3 -0.29 0.02 0.05 -0.04 1.68 1.42 1qiuC1 LYS 398 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1qiuC1 LYS 398 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 1qiuC1 LEU 399 H -0.15 0.10 -0.28 -0.55 8.37 7.49 1qiuC1 LEU 399 HA -0.04 0.19 0.82 -0.75 4.35 4.57 1qiuC1 LEU 399 HB2 -0.11 -0.02 0.07 -0.04 1.64 1.54 1qiuC1 LEU 399 HB3 -0.10 0.12 0.26 -0.04 1.64 1.87 1qiuC1 LEU 399 HG -0.14 -0.14 -0.12 -0.04 1.64 1.20 1qiuC1 LEU 399 HD13 -0.11 0.04 0.03 -0.04 0.93 0.84 1qiuC1 LEU 399 HD23 -0.17 0.04 -0.05 -0.04 0.89 0.67 1qiuC1 THR 400 H -0.04 0.18 -0.29 -0.55 8.28 7.58 1qiuC1 THR 400 HA 0.03 0.32 0.95 -0.75 4.39 4.94 1qiuC1 THR 400 HB -0.42 -0.04 0.13 -0.04 4.32 3.95 1qiuC1 THR 400 HG23 -0.58 0.02 -0.17 -0.04 1.22 0.44 1qiuC1 LEU 401 H -0.35 0.72 0.32 -0.55 8.37 8.51 1qiuC1 LEU 401 HA -0.65 0.17 0.83 -0.75 4.35 3.95 1qiuC1 LEU 401 HB2 -1.63 -0.05 -0.07 -0.04 1.64 -0.14 1qiuC1 LEU 401 HB3 -0.92 -0.01 0.11 -0.04 1.64 0.78 1qiuC1 LEU 401 HG -1.74 0.02 -0.24 -0.04 1.64 -0.35 1qiuC1 LEU 401 HD13 -1.46 0.07 -0.19 -0.04 0.93 -0.68 1qiuC1 LEU 401 HD23 -0.49 -0.01 -0.11 -0.04 0.89 0.25 1qiuC1 TRP 402 H -0.34 0.70 0.32 -0.55 7.97 8.11 1qiuC1 TRP 402 HA -0.24 0.20 0.69 -0.75 4.62 4.51 1qiuC1 TRP 402 HB2 -0.01 0.03 0.23 -0.04 3.23 3.44 1qiuC1 TRP 402 HB3 -0.10 -0.00 -0.16 -0.04 3.23 2.93 1qiuC1 TRP 402 HD1 -0.16 0.15 -0.18 -0.04 7.22 6.99 1qiuC1 TRP 402 HE1 -0.03 0.22 -0.32 -0.04 10.20 10.03 1qiuC1 TRP 402 HE3 -0.02 -0.00 -0.11 -0.04 7.59 7.41 1qiuC1 TRP 402 HZ2 -0.02 0.08 -0.22 -0.04 7.44 7.24 1qiuC1 TRP 402 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 1qiuC1 TRP 402 HH2 -0.02 0.03 0.07 -0.04 7.19 7.23 1qiuC1 THR 403 H 0.24 0.33 0.28 -0.55 8.28 8.58 1qiuC1 THR 403 HA 0.33 0.37 0.81 -0.75 4.39 5.15 1qiuC1 THR 403 HB 0.14 0.03 0.22 -0.04 4.32 4.67 1qiuC1 THR 403 HG23 0.53 0.00 -0.02 -0.04 1.22 1.69 1qiuC1 THR 404 H -1.16 -0.09 -0.28 -0.55 8.28 6.20 1qiuC1 THR 404 HA -2.27 0.05 0.14 -0.75 4.39 1.55 1qiuC1 THR 404 HB -0.51 0.07 0.06 -0.04 4.32 3.90 1qiuC1 THR 404 HG23 -0.19 0.01 -0.31 -0.04 1.22 0.68 1qiuC1 PRO 405 HA -0.33 0.03 0.38 -0.51 4.44 4.01 1qiuC1 PRO 405 HB2 -0.16 0.03 -0.02 -0.04 2.28 2.08 1qiuC1 PRO 405 HB3 -0.21 -0.02 0.07 -0.04 2.02 1.82 1qiuC1 PRO 405 HG2 -0.28 0.05 0.07 -0.04 2.03 1.82 1qiuC1 PRO 405 HG3 -0.19 -0.00 0.09 -0.04 2.03 1.88 1qiuC1 PRO 405 HD2 -0.83 0.31 0.12 -0.04 3.68 3.23 1qiuC1 PRO 405 HD3 -2.22 0.07 0.08 -0.04 3.65 1.53 1qiuC1 ASP 406 H -0.32 0.10 -0.40 -0.55 8.40 7.23 1qiuC1 ASP 406 HA -0.14 0.21 0.77 -0.75 4.63 4.71 1qiuC1 ASP 406 HB2 -0.11 0.01 0.05 -0.04 2.71 2.63 1qiuC1 ASP 406 HB3 -0.12 -0.02 -0.14 -0.04 2.70 2.38 1qiuC1 PRO 407 HA -0.17 -0.02 0.44 -0.51 4.44 4.19 1qiuC1 PRO 407 HB2 -0.01 0.05 0.02 -0.04 2.28 2.29 1qiuC1 PRO 407 HB3 -0.07 0.20 0.13 -0.04 2.02 2.24 1qiuC1 PRO 407 HG2 -0.06 -0.11 -0.15 -0.04 2.03 1.67 1qiuC1 PRO 407 HG3 -0.07 0.20 -0.16 -0.04 2.03 1.96 1qiuC1 PRO 407 HD2 -0.13 0.08 -0.13 -0.04 3.68 3.46 1qiuC1 PRO 407 HD3 -0.19 0.40 -0.26 -0.04 3.65 3.56 1qiuC1 SER 408 H -0.13 0.05 0.16 -0.55 8.46 7.99 1qiuC1 SER 408 HA -0.05 0.09 0.53 -0.75 4.49 4.31 1qiuC1 SER 408 HB2 -0.05 0.00 0.05 -0.04 3.95 3.92 1qiuC1 SER 408 HB3 -0.03 0.02 0.17 -0.04 3.93 4.05 1qiuC1 PRO 409 HA 0.02 0.06 0.36 -0.51 4.44 4.37 1qiuC1 PRO 409 HB2 0.02 -0.05 0.16 -0.04 2.28 2.36 1qiuC1 PRO 409 HB3 0.02 0.20 0.10 -0.04 2.02 2.30 1qiuC1 PRO 409 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 1qiuC1 PRO 409 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1qiuC1 PRO 409 HD2 0.00 0.05 0.20 -0.04 3.68 3.90 1qiuC1 PRO 409 HD3 -0.01 0.11 0.21 -0.04 3.65 3.91 1qiuC1 ASN 410 H 0.05 0.25 0.50 -0.55 8.53 8.78 1qiuC1 ASN 410 HA 0.07 0.11 0.85 -0.75 4.76 5.03 1qiuC1 ASN 410 HB2 0.14 -0.10 0.23 -0.04 2.88 3.11 1qiuC1 ASN 410 HB3 0.09 0.16 -0.17 -0.04 2.79 2.83 1qiuC1 ASN 410 HD21 0.14 0.26 0.12 -0.04 7.03 7.51 1qiuC1 ASN 410 HD22 0.14 0.02 0.08 -0.04 7.74 7.93 1qiuC1 CYS 411 H 0.03 0.35 0.37 -0.55 8.50 8.70 1qiuC1 CYS 411 HA -0.06 0.35 1.06 -0.75 4.58 5.18 1qiuC1 CYS 411 HB2 0.05 0.01 -0.26 -0.04 2.97 2.74 1qiuC1 CYS 411 HB3 0.03 -0.07 -0.19 -0.04 2.97 2.71 1qiuC1 ARG 412 H -0.14 0.67 0.31 -0.55 8.46 8.74 1qiuC1 ARG 412 HA -0.04 0.02 1.03 -0.75 4.34 4.60 1qiuC1 ARG 412 HB2 -0.06 -0.17 -0.05 -0.04 1.90 1.58 1qiuC1 ARG 412 HB3 -0.11 0.15 0.14 -0.04 1.80 1.94 1qiuC1 ARG 412 HG2 -0.07 0.08 -0.59 -0.04 1.67 1.05 1qiuC1 ARG 412 HG3 -0.05 0.01 -0.60 -0.04 1.67 1.00 1qiuC1 ARG 412 HD2 -0.05 -0.08 -0.16 -0.04 3.22 2.89 1qiuC1 ARG 412 HD3 -0.06 0.08 -0.15 -0.04 3.22 3.04 1qiuC1 ILE 413 H -0.01 0.01 0.16 -0.55 8.25 7.86 1qiuC1 ILE 413 HA -0.04 0.28 0.94 -0.75 4.18 4.61 1qiuC1 ILE 413 HB 0.00 -0.06 0.08 -0.04 1.89 1.87 1qiuC1 ILE 413 HG12 -0.04 0.10 -0.20 -0.04 1.49 1.31 1qiuC1 ILE 413 HG13 -0.02 -0.09 -0.33 -0.04 1.21 0.72 1qiuC1 ILE 413 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.82 1qiuC1 ILE 413 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.60 1qiuC1 HIS 414 H 0.07 -0.20 0.25 -0.55 8.41 7.99 1qiuC1 HIS 414 HA -0.01 0.24 0.88 -0.75 4.63 5.00 1qiuC1 HIS 414 HB2 -0.01 0.25 0.06 -0.04 3.26 3.53 1qiuC1 HIS 414 HB3 -0.01 -0.11 0.14 -0.04 3.20 3.19 1qiuC1 HIS 414 HD2 0.00 -0.05 -0.06 -0.04 6.97 6.82 1qiuC1 HIS 414 HE1 0.00 -0.06 -0.06 -0.04 7.75 7.59 1qiuC1 SER 415 H 0.04 -0.05 0.28 -0.55 8.46 8.18 1qiuC1 SER 415 HA -0.12 0.21 0.81 -0.75 4.49 4.63 1qiuC1 SER 415 HB2 -0.03 0.01 0.12 -0.04 3.95 4.01 1qiuC1 SER 415 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.87 1qiuC1 ASP 416 H -0.04 0.15 0.12 -0.55 8.40 8.09 1qiuC1 ASP 416 HA -0.03 0.01 0.34 -0.75 4.63 4.20 1qiuC1 ASP 416 HB2 -0.01 0.03 0.06 -0.04 2.71 2.74 1qiuC1 ASP 416 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 1qiuC1 ASN 417 H -0.01 0.11 0.05 -0.55 8.53 8.13 1qiuC1 ASN 417 HA 0.01 0.05 0.33 -0.75 4.76 4.40 1qiuC1 ASN 417 HB2 0.01 0.10 -0.12 -0.04 2.88 2.84 1qiuC1 ASN 417 HB3 0.02 0.02 0.16 -0.04 2.79 2.95 1qiuC1 ASN 417 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 1qiuC1 ASN 417 HD22 0.01 0.03 -0.17 -0.04 7.74 7.58 1qiuC1 ASP 418 H 0.00 0.18 -0.09 -0.55 8.40 7.95 1qiuC1 ASP 418 HA 0.02 0.21 0.60 -0.75 4.63 4.70 1qiuC1 ASP 418 HB2 0.04 -0.09 0.17 -0.04 2.71 2.79 1qiuC1 ASP 418 HB3 0.03 0.11 0.03 -0.04 2.70 2.83 1qiuC1 CYS 419 H 0.02 0.36 -0.14 -0.55 8.50 8.19 1qiuC1 CYS 419 HA 0.04 0.26 0.89 -0.75 4.58 5.01 1qiuC1 CYS 419 HB2 0.04 0.00 -0.27 -0.04 2.97 2.70 1qiuC1 CYS 419 HB3 0.02 -0.05 -0.29 -0.04 2.97 2.61 1qiuC1 LYS 420 H 0.04 0.77 0.22 -0.55 8.42 8.89 1qiuC1 LYS 420 HA 0.04 0.09 0.73 -0.75 4.32 4.43 1qiuC1 LYS 420 HB2 -0.00 0.02 0.14 -0.04 1.87 1.98 1qiuC1 LYS 420 HB3 -0.01 0.09 -0.10 -0.04 1.79 1.72 1qiuC1 LYS 420 HG2 -0.01 0.14 -0.44 -0.04 1.46 1.12 1qiuC1 LYS 420 HG3 0.00 -0.10 -0.21 -0.04 1.46 1.10 1qiuC1 LYS 420 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.50 1qiuC1 LYS 420 HD3 -0.04 0.07 -0.08 -0.04 1.68 1.60 1qiuC1 LYS 420 HE2 -0.03 0.06 0.02 -0.04 2.99 3.00 1qiuC1 LYS 420 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.84 1qiuC1 PHE 421 H 0.17 0.18 0.01 -0.55 8.34 8.15 1qiuC1 PHE 421 HA -0.01 0.14 0.87 -0.75 4.62 4.87 1qiuC1 PHE 421 HB2 -0.01 -0.10 -0.15 -0.04 3.15 2.85 1qiuC1 PHE 421 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.02 1qiuC1 PHE 421 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 1qiuC1 PHE 421 HE2 -0.14 -0.02 -0.18 -0.04 7.38 7.00 1qiuC1 PHE 421 HZ -0.86 0.00 -0.18 -0.04 7.32 6.24 1qiuC1 THR 422 H -0.44 0.66 0.32 -0.55 8.28 8.28 1qiuC1 THR 422 HA -0.20 0.23 0.98 -0.75 4.39 4.64 1qiuC1 THR 422 HB -0.15 -0.13 0.12 -0.04 4.32 4.11 1qiuC1 THR 422 HG23 -0.10 0.03 -0.13 -0.04 1.22 0.97 1qiuC1 LEU 423 H -0.05 0.24 0.11 -0.55 8.37 8.12 1qiuC1 LEU 423 HA -0.03 0.36 0.86 -0.75 4.35 4.78 1qiuC1 LEU 423 HB2 -0.48 0.03 -0.21 -0.04 1.64 0.94 1qiuC1 LEU 423 HB3 0.18 -0.04 -0.05 -0.04 1.64 1.69 1qiuC1 LEU 423 HG 0.50 -0.02 -0.37 -0.04 1.64 1.71 1qiuC1 LEU 423 HD13 0.34 0.02 -0.09 -0.04 0.93 1.16 1qiuC1 LEU 423 HD23 0.42 -0.01 -0.18 -0.04 0.89 1.08 1qiuC1 VAL 424 H 0.16 0.49 0.28 -0.55 8.24 8.61 1qiuC1 VAL 424 HA 0.32 0.18 1.08 -0.75 4.13 4.96 1qiuC1 VAL 424 HB 0.17 -0.04 0.13 -0.04 2.12 2.33 1qiuC1 VAL 424 HG13 0.29 0.00 -0.15 -0.04 0.97 1.07 1qiuC1 VAL 424 HG23 0.26 -0.01 -0.22 -0.04 0.95 0.95 1qiuC1 LEU 425 H 0.12 0.84 0.35 -0.55 8.37 9.14 1qiuC1 LEU 425 HA 0.13 0.18 0.89 -0.75 4.35 4.80 1qiuC1 LEU 425 HB2 0.04 -0.05 0.20 -0.04 1.64 1.80 1qiuC1 LEU 425 HB3 0.34 0.02 -0.02 -0.04 1.64 1.93 1qiuC1 LEU 425 HG 0.51 -0.02 -0.19 -0.04 1.64 1.90 1qiuC1 LEU 425 HD13 0.49 0.01 -0.12 -0.04 0.93 1.27 1qiuC1 LEU 425 HD23 0.43 0.02 -0.19 -0.04 0.89 1.10 1qiuC1 THR 426 H 0.03 0.73 0.30 -0.55 8.28 8.79 1qiuC1 THR 426 HA 0.08 0.19 1.12 -0.75 4.39 5.03 1qiuC1 THR 426 HB -0.02 0.05 0.19 -0.04 4.32 4.50 1qiuC1 THR 426 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.97 1qiuC1 LYS 427 H 0.03 0.53 0.24 -0.55 8.42 8.66 1qiuC1 LYS 427 HA -0.22 0.13 0.71 -0.75 4.32 4.19 1qiuC1 LYS 427 HB2 -0.90 -0.01 0.03 -0.04 1.87 0.95 1qiuC1 LYS 427 HB3 -0.33 -0.06 0.21 -0.04 1.79 1.57 1qiuC1 LYS 427 HG2 -0.26 -0.25 -0.09 -0.04 1.46 0.82 1qiuC1 LYS 427 HG3 -0.33 0.20 0.06 -0.04 1.46 1.35 1qiuC1 LYS 427 HD2 -0.77 -0.01 -0.11 -0.04 1.69 0.76 1qiuC1 LYS 427 HD3 -0.38 -0.08 -0.00 -0.04 1.68 1.17 1qiuC1 LYS 427 HE2 -0.24 -0.19 0.02 -0.04 2.99 2.54 1qiuC1 LYS 427 HE3 -0.20 -0.07 0.02 -0.04 2.99 2.69 1qiuC1 CYS 428 H -0.16 0.83 0.31 -0.55 8.50 8.93 1qiuC1 CYS 428 HA -0.10 0.13 0.84 -0.75 4.58 4.69 1qiuC1 CYS 428 HB2 -0.10 0.01 0.08 -0.04 2.97 2.92 1qiuC1 CYS 428 HB3 -0.08 -0.05 0.15 -0.04 2.97 2.95 1qiuC1 GLY 429 H -0.14 0.15 -0.12 -0.55 8.43 7.78 1qiuC1 GLY 429 HA2 -0.11 0.05 0.33 -0.51 4.01 3.76 1qiuC1 GLY 429 HA3 -0.08 0.04 0.57 -0.51 4.01 4.02 1qiuC1 SER 430 H -0.07 0.14 0.22 -0.55 8.46 8.21 1qiuC1 SER 430 HA -0.07 0.11 0.40 -0.75 4.49 4.18 1qiuC1 SER 430 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 1qiuC1 SER 430 HB3 -0.04 0.01 0.14 -0.04 3.93 4.00 1qiuC1 GLN 431 H -0.10 0.24 -0.67 -0.55 8.47 7.39 1qiuC1 GLN 431 HA -0.12 0.25 1.10 -0.75 4.36 4.84 1qiuC1 GLN 431 HB2 -0.08 0.01 -0.06 -0.04 2.15 1.98 1qiuC1 GLN 431 HB3 -0.11 0.01 -0.10 -0.04 2.02 1.77 1qiuC1 GLN 431 HG2 -0.01 0.02 -0.32 -0.04 2.40 2.05 1qiuC1 GLN 431 HG3 -0.03 -0.06 -0.31 -0.04 2.39 1.95 1qiuC1 GLN 431 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.85 1qiuC1 GLN 431 HE22 -0.02 -0.03 -0.09 -0.04 7.69 7.52 1qiuC1 VAL 432 H -0.42 0.51 0.28 -0.55 8.24 8.06 1qiuC1 VAL 432 HA -0.23 0.19 1.00 -0.75 4.13 4.34 1qiuC1 VAL 432 HB -1.38 -0.03 0.05 -0.04 2.12 0.72 1qiuC1 VAL 432 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.66 1qiuC1 VAL 432 HG23 -0.21 0.02 -0.18 -0.04 0.95 0.54 1qiuC1 LEU 433 H -0.13 0.67 0.33 -0.55 8.37 8.70 1qiuC1 LEU 433 HA -0.15 0.14 0.93 -0.75 4.35 4.52 1qiuC1 LEU 433 HB2 -0.08 -0.04 0.06 -0.04 1.64 1.53 1qiuC1 LEU 433 HB3 -0.07 0.01 0.18 -0.04 1.64 1.72 1qiuC1 LEU 433 HG -0.06 0.04 -0.18 -0.04 1.64 1.40 1qiuC1 LEU 433 HD13 -0.06 0.02 0.04 -0.04 0.93 0.89 1qiuC1 LEU 433 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1qiuC1 ALA 434 H -0.30 0.73 0.46 -0.55 8.40 8.75 1qiuC1 ALA 434 HA -0.07 0.39 1.21 -0.75 4.34 5.12 1qiuC1 ALA 434 HB3 -0.57 -0.03 -0.08 -0.04 1.41 0.69 1qiuC1 THR 435 H 0.07 0.38 0.35 -0.55 8.28 8.52 1qiuC1 THR 435 HA 0.15 0.36 0.89 -0.75 4.39 5.03 1qiuC1 THR 435 HB 0.05 0.02 -0.09 -0.04 4.32 4.25 1qiuC1 THR 435 HG23 0.08 -0.00 -0.00 -0.04 1.22 1.25 1qiuC1 VAL 436 H 0.29 0.47 0.36 -0.55 8.24 8.81 1qiuC1 VAL 436 HA -0.01 0.38 1.03 -0.75 4.13 4.77 1qiuC1 VAL 436 HB 0.23 -0.00 -0.13 -0.04 2.12 2.18 1qiuC1 VAL 436 HG13 0.55 0.03 -0.04 -0.04 0.97 1.47 1qiuC1 VAL 436 HG23 -0.15 0.02 -0.12 -0.04 0.95 0.65 1qiuC1 ALA 437 H -0.16 0.61 0.31 -0.55 8.40 8.61 1qiuC1 ALA 437 HA 0.03 0.09 0.45 -0.75 4.34 4.16 1qiuC1 ALA 437 HB3 -0.04 0.03 -0.12 -0.04 1.41 1.24 1qiuC1 ALA 438 H -0.20 0.13 0.15 -0.55 8.40 7.94 1qiuC1 ALA 438 HA 0.04 0.35 1.06 -0.75 4.34 5.04 1qiuC1 ALA 438 HB3 -0.04 -0.02 -0.09 -0.04 1.41 1.21 1qiuC1 LEU 439 H 0.02 0.28 0.11 -0.55 8.37 8.24 1qiuC1 LEU 439 HA -0.13 0.15 0.82 -0.75 4.35 4.43 1qiuC1 LEU 439 HB2 -0.09 0.04 -0.11 -0.04 1.64 1.44 1qiuC1 LEU 439 HB3 -0.04 -0.00 0.09 -0.04 1.64 1.65 1qiuC1 LEU 439 HG -0.03 0.16 -0.24 -0.04 1.64 1.49 1qiuC1 LEU 439 HD13 -0.08 0.01 0.11 -0.04 0.93 0.93 1qiuC1 LEU 439 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1qiuC1 ALA 440 H 0.04 0.64 0.28 -0.55 8.40 8.81 1qiuC1 ALA 440 HA 0.06 0.12 0.73 -0.75 4.34 4.49 1qiuC1 ALA 440 HB3 0.09 -0.03 0.20 -0.04 1.41 1.62 1qiuC1 VAL 441 H 0.03 0.68 0.32 -0.55 8.24 8.72 1qiuC1 VAL 441 HA 0.01 0.17 0.82 -0.75 4.13 4.38 1qiuC1 VAL 441 HB 0.01 -0.02 0.19 -0.04 2.12 2.26 1qiuC1 VAL 441 HG13 -0.00 0.02 -0.25 -0.04 0.97 0.70 1qiuC1 VAL 441 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.71 1qiuC1 SER 442 H 0.03 0.02 0.19 -0.55 8.46 8.16 1qiuC1 SER 442 HA 0.02 0.23 0.88 -0.75 4.49 4.86 1qiuC1 SER 442 HB2 0.03 -0.06 0.10 -0.04 3.95 3.99 1qiuC1 SER 442 HB3 0.03 -0.01 0.14 -0.04 3.93 4.06 1qiuC1 GLY 443 H 0.03 0.08 0.13 -0.55 8.43 8.13 1qiuC1 GLY 443 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 1qiuC1 GLY 443 HA3 0.02 0.18 0.64 -0.51 4.01 4.34 1qiuC1 ASP 444 H 0.02 0.10 0.13 -0.55 8.40 8.11 1qiuC1 ASP 444 HA 0.04 0.12 0.63 -0.75 4.63 4.68 1qiuC1 ASP 444 HB2 0.05 0.11 -0.13 -0.04 2.71 2.70 1qiuC1 ASP 444 HB3 0.03 0.07 -0.02 -0.04 2.70 2.74 1qiuC1 LEU 445 H 0.07 0.71 0.20 -0.55 8.37 8.79 1qiuC1 LEU 445 HA 0.07 0.01 0.34 -0.75 4.35 4.01 1qiuC1 LEU 445 HB2 0.14 0.13 0.04 -0.04 1.64 1.91 1qiuC1 LEU 445 HB3 0.29 0.01 -0.12 -0.04 1.64 1.78 1qiuC1 LEU 445 HG 0.07 -0.01 -0.10 -0.04 1.64 1.56 1qiuC1 LEU 445 HD13 -0.17 0.03 -0.16 -0.04 0.93 0.59 1qiuC1 LEU 445 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.89 1qiuC1 SER 446 H 0.08 0.60 0.09 -0.55 8.46 8.68 1qiuC1 SER 446 HA 0.05 0.02 0.40 -0.75 4.49 4.21 1qiuC1 SER 446 HB2 0.06 -0.00 0.18 -0.04 3.95 4.14 1qiuC1 SER 446 HB3 0.03 0.01 0.03 -0.04 3.93 3.96 1qiuC1 SER 447 H -0.00 0.30 -0.60 -0.55 8.46 7.62 1qiuC1 SER 447 HA -0.07 0.09 0.58 -0.75 4.49 4.34 1qiuC1 SER 447 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1qiuC1 SER 447 HB3 -0.00 -0.09 0.05 -0.04 3.93 3.84 1qiuC1 MET 448 H -0.07 0.83 -0.07 -0.55 8.47 8.62 1qiuC1 MET 448 HA -0.51 0.16 0.91 -0.75 4.52 4.32 1qiuC1 MET 448 HB2 -0.03 0.04 -0.03 -0.04 2.15 2.08 1qiuC1 MET 448 HB3 -0.01 -0.12 0.08 -0.04 2.03 1.94 1qiuC1 MET 448 HG2 0.01 -0.06 -0.17 -0.04 2.63 2.37 1qiuC1 MET 448 HG3 -0.02 0.17 -0.20 -0.04 2.56 2.47 1qiuC1 MET 448 HE3 0.01 -0.03 -0.02 -0.04 2.10 2.02 1qiuC1 THR 449 H -0.11 0.13 -0.10 -0.55 8.28 7.65 1qiuC1 THR 449 HA -0.05 0.30 1.30 -0.75 4.39 5.18 1qiuC1 THR 449 HB -0.04 0.16 0.01 -0.04 4.32 4.41 1qiuC1 THR 449 HG23 0.11 0.01 -0.23 -0.04 1.22 1.07 1qiuC1 GLY 450 H -0.04 0.19 0.21 -0.55 8.43 8.25 1qiuC1 GLY 450 HA2 -0.02 0.06 0.37 -0.51 4.01 3.91 1qiuC1 GLY 450 HA3 -0.02 0.13 0.76 -0.51 4.01 4.37 1qiuC1 THR 451 H -0.02 0.16 0.15 -0.55 8.28 8.03 1qiuC1 THR 451 HA -0.03 0.05 0.31 -0.75 4.39 3.96 1qiuC1 THR 451 HB -0.04 -0.00 0.15 -0.04 4.32 4.39 1qiuC1 THR 451 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.22 1qiuC1 VAL 452 H -0.06 0.07 -1.49 -0.55 8.24 6.22 1qiuC1 VAL 452 HA -0.13 0.05 0.59 -0.75 4.13 3.89 1qiuC1 VAL 452 HB -0.07 0.08 0.00 -0.04 2.12 2.09 1qiuC1 VAL 452 HG13 -0.15 -0.17 -0.03 -0.04 0.97 0.58 1qiuC1 VAL 452 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 1qiuC1 ALA 453 H -0.32 0.16 0.06 -0.55 8.40 7.76 1qiuC1 ALA 453 HA -0.61 0.19 0.74 -0.75 4.34 3.90 1qiuC1 ALA 453 HB3 -0.61 -0.01 0.03 -0.04 1.41 0.78 1qiuC1 SER 454 H -0.43 0.25 -0.28 -0.55 8.46 7.46 1qiuC1 SER 454 HA -0.71 0.29 0.75 -0.75 4.49 4.07 1qiuC1 SER 454 HB2 -0.09 0.08 0.03 -0.04 3.95 3.92 1qiuC1 SER 454 HB3 -0.29 -0.05 -0.15 -0.04 3.93 3.40 1qiuC1 VAL 455 H 0.22 0.51 0.36 -0.55 8.24 8.78 1qiuC1 VAL 455 HA 0.01 0.22 0.83 -0.75 4.13 4.43 1qiuC1 VAL 455 HB 0.08 -0.06 0.07 -0.04 2.12 2.17 1qiuC1 VAL 455 HG13 -0.16 -0.00 -0.18 -0.04 0.97 0.58 1qiuC1 VAL 455 HG23 -0.49 0.00 -0.20 -0.04 0.95 0.22 1qiuC1 SER 456 H 0.08 0.28 0.15 -0.55 8.46 8.43 1qiuC1 SER 456 HA 0.17 0.33 1.06 -0.75 4.49 5.30 1qiuC1 SER 456 HB2 0.12 0.02 0.05 -0.04 3.95 4.11 1qiuC1 SER 456 HB3 0.18 -0.00 -0.11 -0.04 3.93 3.95 1qiuC1 ILE 457 H 0.20 0.62 0.29 -0.55 8.25 8.80 1qiuC1 ILE 457 HA -0.20 0.20 0.97 -0.75 4.18 4.40 1qiuC1 ILE 457 HB 0.05 -0.01 0.12 -0.04 1.89 2.02 1qiuC1 ILE 457 HG12 -0.13 0.10 -0.16 -0.04 1.49 1.26 1qiuC1 ILE 457 HG13 0.20 -0.06 -0.30 -0.04 1.21 1.01 1qiuC1 ILE 457 HG23 -0.98 -0.00 -0.19 -0.04 0.93 -0.28 1qiuC1 ILE 457 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.68 1qiuC1 PHE 458 H -0.76 0.18 0.22 -0.55 8.34 7.42 1qiuC1 PHE 458 HA -0.04 0.27 1.31 -0.75 4.62 5.41 1qiuC1 PHE 458 HB2 -0.10 0.11 -0.03 -0.04 3.15 3.09 1qiuC1 PHE 458 HB3 -0.07 -0.00 -0.07 -0.04 3.06 2.87 1qiuC1 PHE 458 HD2 -0.08 0.02 -0.17 -0.04 7.28 7.00 1qiuC1 PHE 458 HE2 -0.06 0.07 -0.16 -0.04 7.38 7.19 1qiuC1 PHE 458 HZ -0.06 0.01 -0.10 -0.04 7.32 7.14 1qiuC1 LEU 459 H 0.02 0.81 0.39 -0.55 8.37 9.05 1qiuC1 LEU 459 HA -0.32 0.07 1.02 -0.75 4.35 4.36 1qiuC1 LEU 459 HB2 -0.11 0.02 0.15 -0.04 1.64 1.65 1qiuC1 LEU 459 HB3 -0.64 0.01 -0.03 -0.04 1.64 0.94 1qiuC1 LEU 459 HG 0.12 0.06 -0.14 -0.04 1.64 1.64 1qiuC1 LEU 459 HD13 -0.05 0.00 -0.14 -0.04 0.93 0.70 1qiuC1 LEU 459 HD23 -0.34 0.02 -0.29 -0.04 0.89 0.24 1qiuC1 ARG 460 H -0.33 0.21 0.15 -0.55 8.46 7.94 1qiuC1 ARG 460 HA -0.15 0.21 1.07 -0.75 4.34 4.72 1qiuC1 ARG 460 HB2 -0.07 0.06 -0.01 -0.04 1.90 1.84 1qiuC1 ARG 460 HB3 -0.04 -0.05 -0.04 -0.04 1.80 1.63 1qiuC1 ARG 460 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1qiuC1 ARG 460 HG3 -0.02 -0.09 0.10 -0.04 1.67 1.61 1qiuC1 ARG 460 HD2 0.00 0.02 -0.51 -0.04 3.22 2.69 1qiuC1 ARG 460 HD3 0.16 0.04 -0.18 -0.04 3.22 3.20 1qiuC1 PHE 461 H 0.16 0.79 0.36 -0.55 8.34 9.10 1qiuC1 PHE 461 HA 0.13 0.33 0.87 -0.75 4.62 5.19 1qiuC1 PHE 461 HB2 0.31 -0.05 -0.04 -0.04 3.15 3.34 1qiuC1 PHE 461 HB3 0.28 -0.15 -0.25 -0.04 3.06 2.90 1qiuC1 PHE 461 HD2 0.23 -0.02 -0.58 -0.04 7.28 6.88 1qiuC1 PHE 461 HE2 0.17 0.02 -0.22 -0.04 7.38 7.31 1qiuC1 PHE 461 HZ 0.03 0.01 -0.19 -0.04 7.32 7.13 1qiuC1 ASP 462 H 0.26 0.53 0.17 -0.55 8.40 8.82 1qiuC1 ASP 462 HA 0.10 0.18 0.66 -0.75 4.63 4.82 1qiuC1 ASP 462 HB2 0.08 -0.05 0.21 -0.04 2.71 2.92 1qiuC1 ASP 462 HB3 0.09 0.12 0.09 -0.04 2.70 2.96 1qiuC1 GLN 463 H 0.08 0.23 0.17 -0.55 8.47 8.40 1qiuC1 GLN 463 HA 0.06 0.12 0.35 -0.75 4.36 4.14 1qiuC1 GLN 463 HB2 0.06 0.05 0.16 -0.04 2.15 2.37 1qiuC1 GLN 463 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1qiuC1 GLN 463 HG2 0.08 0.02 -0.12 -0.04 2.40 2.34 1qiuC1 GLN 463 HG3 0.04 0.05 0.03 -0.04 2.39 2.47 1qiuC1 GLN 463 HE21 0.06 0.04 0.04 -0.04 6.97 7.06 1qiuC1 GLN 463 HE22 0.07 0.04 -0.02 -0.04 7.69 7.74 1qiuC1 ASN 464 H 0.19 -0.03 -0.57 -0.55 8.53 7.57 1qiuC1 ASN 464 HA 0.19 0.23 0.90 -0.75 4.76 5.33 1qiuC1 ASN 464 HB2 0.14 -0.05 0.03 -0.04 2.88 2.96 1qiuC1 ASN 464 HB3 0.16 0.17 0.23 -0.04 2.79 3.31 1qiuC1 ASN 464 HD21 0.07 0.02 -0.01 -0.04 7.03 7.06 1qiuC1 ASN 464 HD22 0.08 0.02 0.02 -0.04 7.74 7.81 1qiuC1 GLY 465 H 0.34 0.59 -0.17 -0.55 8.43 8.64 1qiuC1 GLY 465 HA2 0.22 0.11 0.12 -0.51 4.01 3.95 1qiuC1 GLY 465 HA3 0.18 -0.05 0.33 -0.51 4.01 3.96 1qiuC1 VAL 466 H 0.27 -0.09 -0.24 -0.55 8.24 7.62 1qiuC1 VAL 466 HA 0.19 0.18 0.58 -0.75 4.13 4.33 1qiuC1 VAL 466 HB 0.10 -0.17 0.03 -0.04 2.12 2.04 1qiuC1 VAL 466 HG13 -0.05 0.08 -0.11 -0.04 0.97 0.84 1qiuC1 VAL 466 HG23 -0.07 0.04 -0.21 -0.04 0.95 0.67 1qiuC1 LEU 467 H 0.36 0.17 0.12 -0.55 8.37 8.47 1qiuC1 LEU 467 HA 0.10 0.14 0.43 -0.75 4.35 4.27 1qiuC1 LEU 467 HB2 0.36 0.01 0.10 -0.04 1.64 2.06 1qiuC1 LEU 467 HB3 0.14 -0.03 0.08 -0.04 1.64 1.80 1qiuC1 LEU 467 HG -0.13 0.16 -0.08 -0.04 1.64 1.55 1qiuC1 LEU 467 HD13 -0.56 -0.01 -0.01 -0.04 0.93 0.31 1qiuC1 LEU 467 HD23 -0.08 0.01 -0.15 -0.04 0.89 0.63 1qiuC1 MET 468 H -0.11 0.73 0.36 -0.55 8.47 8.91 1qiuC1 MET 468 HA 0.01 0.12 0.78 -0.75 4.52 4.68 1qiuC1 MET 468 HB2 -0.04 0.05 -0.11 -0.04 2.15 2.02 1qiuC1 MET 468 HB3 -0.01 -0.10 -0.04 -0.04 2.03 1.84 1qiuC1 MET 468 HG2 0.04 -0.00 -0.09 -0.04 2.63 2.53 1qiuC1 MET 468 HG3 0.07 0.06 -0.20 -0.04 2.56 2.46 1qiuC1 MET 468 HE3 0.01 0.02 -0.34 -0.04 2.10 1.74 1qiuC1 GLU 469 H -0.01 0.14 0.13 -0.55 8.60 8.31 1qiuC1 GLU 469 HA -0.03 0.09 0.37 -0.75 4.29 3.96 1qiuC1 GLU 469 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 1qiuC1 GLU 469 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 1qiuC1 GLU 469 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.07 1qiuC1 GLU 469 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 1qiuC1 ASN 470 H -0.01 0.02 -0.33 -0.55 8.53 7.67 1qiuC1 ASN 470 HA 0.03 0.19 0.64 -0.75 4.76 4.86 1qiuC1 ASN 470 HB2 0.06 0.02 0.11 -0.04 2.88 3.03 1qiuC1 ASN 470 HB3 0.02 -0.02 0.03 -0.04 2.79 2.77 1qiuC1 ASN 470 HD21 -0.01 0.08 0.05 -0.04 7.03 7.10 1qiuC1 ASN 470 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.71 1qiuC1 SER 471 H -0.07 0.62 -0.18 -0.55 8.46 8.28 1qiuC1 SER 471 HA -0.08 0.13 0.79 -0.75 4.49 4.57 1qiuC1 SER 471 HB2 -0.19 0.19 0.08 -0.04 3.95 4.00 1qiuC1 SER 471 HB3 -0.29 -0.05 0.33 -0.04 3.93 3.87 1qiuC1 SER 472 H -0.69 0.65 0.40 -0.55 8.46 8.26 1qiuC1 SER 472 HA -0.44 0.14 0.66 -0.75 4.49 4.10 1qiuC1 SER 472 HB2 -0.56 -0.06 0.18 -0.04 3.95 3.46 1qiuC1 SER 472 HB3 -0.42 0.21 0.30 -0.04 3.93 3.99 1qiuC1 LEU 473 H -0.32 0.09 -0.07 -0.55 8.37 7.52 1qiuC1 LEU 473 HA -0.13 0.17 0.92 -0.75 4.35 4.56 1qiuC1 LEU 473 HB2 -0.26 -0.07 -0.03 -0.04 1.64 1.23 1qiuC1 LEU 473 HB3 -0.28 -0.05 0.04 -0.04 1.64 1.31 1qiuC1 LEU 473 HG 0.01 0.22 -0.35 -0.04 1.64 1.48 1qiuC1 LEU 473 HD13 0.19 0.04 -0.01 -0.04 0.93 1.11 1qiuC1 LEU 473 HD23 -0.23 -0.02 -0.13 -0.04 0.89 0.46 1qiuC1 LYS 474 H 0.01 0.68 0.36 -0.55 8.42 8.91 1qiuC1 LYS 474 HA -0.00 0.03 0.49 -0.75 4.32 4.08 1qiuC1 LYS 474 HB2 0.09 0.09 0.22 -0.04 1.87 2.22 1qiuC1 LYS 474 HB3 0.07 -0.13 0.06 -0.04 1.79 1.75 1qiuC1 LYS 474 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1qiuC1 LYS 474 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.44 1qiuC1 LYS 474 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.54 1qiuC1 LYS 474 HD3 0.07 0.07 0.05 -0.04 1.68 1.82 1qiuC1 LYS 474 HE2 0.08 -0.04 0.03 -0.04 2.99 3.02 1qiuC1 LYS 474 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1qiuC1 LYS 475 H 0.02 0.11 0.18 -0.55 8.42 8.18 1qiuC1 LYS 475 HA 0.14 0.12 0.37 -0.75 4.32 4.20 1qiuC1 LYS 475 HB2 0.02 0.04 0.10 -0.04 1.87 1.98 1qiuC1 LYS 475 HB3 0.02 -0.04 0.08 -0.04 1.79 1.80 1qiuC1 LYS 475 HG2 0.04 0.02 -0.07 -0.04 1.46 1.40 1qiuC1 LYS 475 HG3 0.09 -0.00 0.06 -0.04 1.46 1.57 1qiuC1 LYS 475 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1qiuC1 LYS 475 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 1qiuC1 LYS 475 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1qiuC1 LYS 475 HE3 0.01 0.05 0.04 -0.04 2.99 3.05 1qiuC1 HIS 476 H 0.09 0.02 -0.12 -0.55 8.41 7.86 1qiuC1 HIS 476 HA -0.14 0.05 0.28 -0.75 4.63 4.06 1qiuC1 HIS 476 HB2 -0.16 -0.06 0.11 -0.04 3.26 3.11 1qiuC1 HIS 476 HB3 -0.34 0.01 0.04 -0.04 3.20 2.86 1qiuC1 HIS 476 HD2 -0.15 -0.02 -0.00 -0.04 6.97 6.76 1qiuC1 HIS 476 HE1 -0.14 0.03 0.00 -0.04 7.75 7.60 1qiuC1 TYR 477 H 0.15 0.13 -0.22 -0.55 8.29 7.79 1qiuC1 TYR 477 HA 0.06 0.26 0.94 -0.75 4.56 5.06 1qiuC1 TYR 477 HB2 0.03 0.01 0.11 -0.04 3.06 3.17 1qiuC1 TYR 477 HB3 -0.01 0.06 0.15 -0.04 2.98 3.14 1qiuC1 TYR 477 HD2 -0.08 0.02 -0.04 -0.04 7.15 7.01 1qiuC1 TYR 477 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 1qiuC1 TRP 478 H 0.35 0.52 -0.32 -0.55 7.97 7.96 1qiuC1 TRP 478 HA 0.18 0.21 0.75 -0.75 4.62 5.00 1qiuC1 TRP 478 HB2 0.16 0.03 -0.03 -0.04 3.23 3.34 1qiuC1 TRP 478 HB3 0.15 0.05 0.19 -0.04 3.23 3.59 1qiuC1 TRP 478 HD1 0.37 -0.08 -0.02 -0.04 7.22 7.45 1qiuC1 TRP 478 HE1 0.41 -0.00 -0.12 -0.04 10.20 10.44 1qiuC1 TRP 478 HE3 0.19 0.09 -0.23 -0.04 7.59 7.60 1qiuC1 TRP 478 HZ2 0.14 -0.01 -0.17 -0.04 7.44 7.36 1qiuC1 TRP 478 HZ3 0.19 0.05 -0.12 -0.04 7.13 7.21 1qiuC1 TRP 478 HH2 0.21 -0.01 -0.22 -0.04 7.19 7.12 1qiuC1 ASN 479 H -0.21 0.65 0.23 -0.55 8.53 8.65 1qiuC1 ASN 479 HA -0.23 -0.00 0.58 -0.75 4.76 4.36 1qiuC1 ASN 479 HB2 0.09 0.14 -0.52 -0.04 2.88 2.55 1qiuC1 ASN 479 HB3 0.07 0.01 -0.08 -0.04 2.79 2.76 1qiuC1 ASN 479 HD21 0.09 0.43 -0.16 -0.04 7.03 7.35 1qiuC1 ASN 479 HD22 0.09 0.18 -0.19 -0.04 7.74 7.78 1qiuC1 PHE 480 H -0.24 0.08 0.22 -0.55 8.34 7.85 1qiuC1 PHE 480 HA -0.42 0.26 0.83 -0.75 4.62 4.53 1qiuC1 PHE 480 HB2 -0.10 -0.08 0.15 -0.04 3.15 3.08 1qiuC1 PHE 480 HB3 -0.19 0.14 0.14 -0.04 3.06 3.11 1qiuC1 PHE 480 HD2 -0.25 0.12 0.03 -0.04 7.28 7.14 1qiuC1 PHE 480 HE2 -0.19 -0.05 0.02 -0.04 7.38 7.12 1qiuC1 PHE 480 HZ -0.11 0.15 0.11 -0.04 7.32 7.43 1qiuC1 ARG 481 H -0.30 0.49 0.43 -0.55 8.46 8.52 1qiuC1 ARG 481 HA -0.18 0.20 0.51 -0.75 4.34 4.12 1qiuC1 ARG 481 HB2 -1.43 -0.04 0.10 -0.04 1.90 0.49 1qiuC1 ARG 481 HB3 -0.51 -0.00 0.26 -0.04 1.80 1.51 1qiuC1 ARG 481 HG2 -0.24 -0.06 -0.19 -0.04 1.67 1.14 1qiuC1 ARG 481 HG3 -1.06 0.08 0.01 -0.04 1.67 0.67 1qiuC1 ARG 481 HD2 -0.73 -0.04 -0.00 -0.04 3.22 2.41 1qiuC1 ARG 481 HD3 -0.35 -0.10 -0.01 -0.04 3.22 2.72 1qiuC1 ASN 482 H 0.18 0.73 -0.06 -0.55 8.53 8.82 1qiuC1 ASN 482 HA 0.01 0.12 0.42 -0.75 4.76 4.56 1qiuC1 ASN 482 HB2 0.07 -0.01 -0.45 -0.04 2.88 2.45 1qiuC1 ASN 482 HB3 0.12 0.05 -0.46 -0.04 2.79 2.46 1qiuC1 ASN 482 HD21 0.05 -0.04 -0.08 -0.04 7.03 6.92 1qiuC1 ASN 482 HD22 0.08 0.23 -0.12 -0.04 7.74 7.89 1qiuC1 GLY 483 H 0.01 0.41 0.04 -0.55 8.43 8.33 1qiuC1 GLY 483 HA2 0.06 0.04 0.35 -0.51 4.01 3.94 1qiuC1 GLY 483 HA3 0.08 0.03 0.52 -0.51 4.01 4.12 1qiuC1 ASN 484 H 0.12 0.14 0.17 -0.55 8.53 8.42 1qiuC1 ASN 484 HA 0.40 0.18 0.80 -0.75 4.76 5.39 1qiuC1 ASN 484 HB2 0.06 -0.02 0.12 -0.04 2.88 2.99 1qiuC1 ASN 484 HB3 0.00 0.02 0.21 -0.04 2.79 2.98 1qiuC1 ASN 484 HD21 0.06 0.01 -0.03 -0.04 7.03 7.02 1qiuC1 ASN 484 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.73 1qiuC1 SER 485 H 0.26 0.36 -0.49 -0.55 8.46 8.04 1qiuC1 SER 485 HA 0.04 0.16 0.71 -0.75 4.49 4.65 1qiuC1 SER 485 HB2 0.04 -0.05 -0.10 -0.04 3.95 3.80 1qiuC1 SER 485 HB3 0.10 0.13 0.07 -0.04 3.93 4.18 1qiuC1 THR 486 H 0.16 0.17 0.09 -0.55 8.28 8.15 1qiuC1 THR 486 HA 0.27 0.23 0.94 -0.75 4.39 5.08 1qiuC1 THR 486 HB 0.18 -0.03 -0.03 -0.04 4.32 4.39 1qiuC1 THR 486 HG23 0.36 0.01 -0.37 -0.04 1.22 1.18 1qiuC1 ASN 487 H 0.13 0.34 0.09 -0.55 8.53 8.53 1qiuC1 ASN 487 HA 0.09 -0.02 0.42 -0.75 4.76 4.49 1qiuC1 ASN 487 HB2 0.13 0.04 0.12 -0.04 2.88 3.13 1qiuC1 ASN 487 HB3 0.10 -0.09 0.05 -0.04 2.79 2.81 1qiuC1 ASN 487 HD21 0.09 -0.06 -0.02 -0.04 7.03 7.00 1qiuC1 ASN 487 HD22 0.18 0.04 0.02 -0.04 7.74 7.93 1qiuC1 ALA 488 H 0.08 0.06 0.17 -0.55 8.40 8.16 1qiuC1 ALA 488 HA 0.10 0.13 0.41 -0.75 4.34 4.22 1qiuC1 ALA 488 HB3 0.07 -0.01 0.10 -0.04 1.41 1.52 1qiuC1 ASN 489 H 0.08 -0.05 -0.18 -0.55 8.53 7.83 1qiuC1 ASN 489 HA 0.05 0.21 0.76 -0.75 4.76 5.02 1qiuC1 ASN 489 HB2 0.05 -0.09 0.02 -0.04 2.88 2.82 1qiuC1 ASN 489 HB3 0.07 -0.04 0.02 -0.04 2.79 2.80 1qiuC1 ASN 489 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 1qiuC1 ASN 489 HD22 0.06 -0.04 -0.06 -0.04 7.74 7.66 1qiuC1 PRO 490 HA 0.02 0.09 0.43 -0.51 4.44 4.47 1qiuC1 PRO 490 HB2 -0.03 -0.03 -0.00 -0.04 2.28 2.17 1qiuC1 PRO 490 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1qiuC1 PRO 490 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.04 1qiuC1 PRO 490 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 1qiuC1 PRO 490 HD2 0.02 0.03 0.20 -0.04 3.68 3.88 1qiuC1 PRO 490 HD3 0.03 0.27 0.30 -0.04 3.65 4.21 1qiuC1 TYR 491 H -0.04 0.16 0.23 -0.55 8.29 8.08 1qiuC1 TYR 491 HA 0.06 0.10 0.62 -0.75 4.56 4.59 1qiuC1 TYR 491 HB2 -0.11 -0.04 0.11 -0.04 3.06 2.98 1qiuC1 TYR 491 HB3 -0.48 -0.03 0.18 -0.04 2.98 2.60 1qiuC1 TYR 491 HD2 -0.23 -0.09 -0.16 -0.04 7.15 6.63 1qiuC1 TYR 491 HE2 -0.06 0.06 -0.32 -0.04 6.85 6.49 1qiuC1 THR 492 H 0.24 0.09 0.18 -0.55 8.28 8.25 1qiuC1 THR 492 HA -0.00 0.25 0.93 -0.75 4.39 4.82 1qiuC1 THR 492 HB 0.07 -0.02 0.10 -0.04 4.32 4.43 1qiuC1 THR 492 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 1qiuC1 ASN 493 H 0.42 0.09 0.03 -0.55 8.53 8.52 1qiuC1 ASN 493 HA 0.27 0.32 0.65 -0.75 4.76 5.25 1qiuC1 ASN 493 HB2 0.15 0.13 -0.14 -0.04 2.88 2.99 1qiuC1 ASN 493 HB3 0.18 -0.04 0.05 -0.04 2.79 2.94 1qiuC1 ASN 493 HD21 0.10 -0.02 0.03 -0.04 7.03 7.11 1qiuC1 ASN 493 HD22 0.11 0.05 0.05 -0.04 7.74 7.92 1qiuC1 ALA 494 H 0.27 0.63 0.21 -0.55 8.40 8.96 1qiuC1 ALA 494 HA 0.34 0.17 0.77 -0.75 4.34 4.87 1qiuC1 ALA 494 HB3 -0.20 0.06 -0.02 -0.04 1.41 1.21 1qiuC1 VAL 495 H 0.14 0.22 -0.01 -0.55 8.24 8.03 1qiuC1 VAL 495 HA -0.07 0.08 0.24 -0.75 4.13 3.62 1qiuC1 VAL 495 HB 0.07 -0.00 0.01 -0.04 2.12 2.16 1qiuC1 VAL 495 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 1qiuC1 VAL 495 HG23 0.18 0.05 -0.07 -0.04 0.95 1.07 1qiuC1 GLY 496 H 0.04 0.09 -0.51 -0.55 8.43 7.50 1qiuC1 GLY 496 HA2 -0.10 -0.09 0.38 -0.51 4.01 3.68 1qiuC1 GLY 496 HA3 -0.17 0.07 0.22 -0.51 4.01 3.62 1qiuC1 PHE 497 H 0.13 0.63 -0.37 -0.55 8.34 8.18 1qiuC1 PHE 497 HA -0.02 0.15 0.70 -0.75 4.62 4.69 1qiuC1 PHE 497 HB2 -0.07 0.16 0.01 -0.04 3.15 3.21 1qiuC1 PHE 497 HB3 0.03 -0.02 -0.01 -0.04 3.06 3.02 1qiuC1 PHE 497 HD2 0.00 -0.03 -0.10 -0.04 7.28 7.12 1qiuC1 PHE 497 HE2 -0.01 0.08 -0.18 -0.04 7.38 7.23 1qiuC1 PHE 497 HZ -0.11 -0.15 -0.54 -0.04 7.32 6.48 1qiuC1 MET 498 H -0.08 0.19 -0.24 -0.55 8.47 7.80 1qiuC1 MET 498 HA -0.05 0.16 0.48 -0.75 4.52 4.36 1qiuC1 MET 498 HB2 -0.77 0.01 0.04 -0.04 2.15 1.39 1qiuC1 MET 498 HB3 -0.86 0.09 0.02 -0.04 2.03 1.23 1qiuC1 MET 498 HG2 -0.26 -0.03 -0.09 -0.04 2.63 2.21 1qiuC1 MET 498 HG3 -0.76 -0.05 -0.10 -0.04 2.56 1.61 1qiuC1 MET 498 HE3 -0.32 0.05 -0.26 -0.04 2.10 1.53 1qiuC1 PRO 499 HA 0.45 0.20 0.48 -0.51 4.44 5.07 1qiuC1 PRO 499 HB2 0.18 0.00 0.04 -0.04 2.28 2.46 1qiuC1 PRO 499 HB3 -0.08 0.05 0.06 -0.04 2.02 2.01 1qiuC1 PRO 499 HG2 -0.06 0.14 0.13 -0.04 2.03 2.20 1qiuC1 PRO 499 HG3 -0.46 0.07 0.02 -0.04 2.03 1.61 1qiuC1 PRO 499 HD2 0.13 -0.01 0.18 -0.04 3.68 3.94 1qiuC1 PRO 499 HD3 0.04 0.15 0.15 -0.04 3.65 3.95 1qiuC1 ASN 500 H 0.38 0.67 0.13 -0.55 8.53 9.16 1qiuC1 ASN 500 HA 0.13 -0.03 0.26 -0.75 4.76 4.37 1qiuC1 ASN 500 HB2 0.08 0.26 -0.49 -0.04 2.88 2.69 1qiuC1 ASN 500 HB3 -0.08 -0.09 0.02 -0.04 2.79 2.60 1qiuC1 ASN 500 HD21 0.00 -0.05 0.04 -0.04 7.03 6.98 1qiuC1 ASN 500 HD22 0.01 0.49 0.05 -0.04 7.74 8.25 1qiuC1 LEU 501 H 0.17 0.12 0.16 -0.55 8.37 8.27 1qiuC1 LEU 501 HA 0.16 0.39 0.36 -0.75 4.35 4.49 1qiuC1 LEU 501 HB2 0.12 -0.06 0.09 -0.04 1.64 1.76 1qiuC1 LEU 501 HB3 0.07 -0.03 0.03 -0.04 1.64 1.68 1qiuC1 LEU 501 HG 0.41 0.05 0.04 -0.04 1.64 2.11 1qiuC1 LEU 501 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.86 1qiuC1 LEU 501 HD23 0.09 0.09 0.08 -0.04 0.89 1.10 1qiuC1 LEU 502 H 0.01 0.04 -0.19 -0.55 8.37 7.68 1qiuC1 LEU 502 HA -0.01 0.14 0.52 -0.75 4.35 4.24 1qiuC1 LEU 502 HB2 -0.04 -0.03 0.03 -0.04 1.64 1.56 1qiuC1 LEU 502 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 1qiuC1 LEU 502 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 1qiuC1 LEU 502 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 1qiuC1 LEU 502 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1qiuC1 ALA 503 H -0.18 -0.02 -0.26 -0.55 8.40 7.39 1qiuC1 ALA 503 HA -0.23 0.05 0.43 -0.75 4.34 3.83 1qiuC1 ALA 503 HB3 -0.76 0.01 0.05 -0.04 1.41 0.68 1qiuC1 TYR 504 H -0.23 0.45 -0.27 -0.55 8.29 7.69 1qiuC1 TYR 504 HA 0.03 0.12 0.80 -0.75 4.56 4.75 1qiuC1 TYR 504 HB2 0.05 -0.05 0.03 -0.04 3.06 3.05 1qiuC1 TYR 504 HB3 0.02 0.13 0.07 -0.04 2.98 3.15 1qiuC1 TYR 504 HD2 0.06 0.06 -0.20 -0.04 7.15 7.02 1qiuC1 TYR 504 HE2 0.14 0.11 0.06 -0.04 6.85 7.12 1qiuC1 PRO 505 HA 0.06 0.14 0.51 -0.51 4.44 4.64 1qiuC1 PRO 505 HB2 0.03 -0.03 -0.06 -0.04 2.28 2.18 1qiuC1 PRO 505 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 1qiuC1 PRO 505 HG2 0.01 -0.06 0.02 -0.04 2.03 1.97 1qiuC1 PRO 505 HG3 0.01 0.18 0.00 -0.04 2.03 2.17 1qiuC1 PRO 505 HD2 0.06 -0.03 0.09 -0.04 3.68 3.76 1qiuC1 PRO 505 HD3 0.02 0.35 -0.35 -0.04 3.65 3.63 1qiuC1 LYS 506 H 0.03 0.12 0.22 -0.55 8.42 8.23 1qiuC1 LYS 506 HA 0.02 0.06 0.70 -0.75 4.32 4.35 1qiuC1 LYS 506 HB2 0.00 0.09 0.13 -0.04 1.87 2.05 1qiuC1 LYS 506 HB3 -0.00 -0.05 0.16 -0.04 1.79 1.86 1qiuC1 LYS 506 HG2 -0.01 -0.06 -0.29 -0.04 1.46 1.06 1qiuC1 LYS 506 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.44 1qiuC1 LYS 506 HD2 -0.02 0.12 -0.01 -0.04 1.69 1.74 1qiuC1 LYS 506 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1qiuC1 LYS 506 HE2 -0.02 -0.08 -0.12 -0.04 2.99 2.73 1qiuC1 LYS 506 HE3 -0.02 0.02 -0.18 -0.04 2.99 2.76 1qiuC1 THR 507 H -0.00 0.38 0.12 -0.55 8.28 8.23 1qiuC1 THR 507 HA -0.01 0.06 0.34 -0.75 4.39 4.02 1qiuC1 THR 507 HB 0.00 0.26 -0.06 -0.04 4.32 4.48 1qiuC1 THR 507 HG23 0.01 0.04 -0.22 -0.04 1.22 1.00 1qiuC1 GLN 508 H -0.02 0.13 0.11 -0.55 8.47 8.15 1qiuC1 GLN 508 HA -0.03 0.23 0.69 -0.75 4.36 4.50 1qiuC1 GLN 508 HB2 -0.03 0.03 0.08 -0.04 2.15 2.20 1qiuC1 GLN 508 HB3 -0.03 0.01 0.00 -0.04 2.02 1.96 1qiuC1 GLN 508 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.33 1qiuC1 GLN 508 HG3 -0.02 -0.04 -0.10 -0.04 2.39 2.19 1qiuC1 GLN 508 HE21 -0.02 0.00 -0.08 -0.04 6.97 6.84 1qiuC1 GLN 508 HE22 -0.02 -0.02 -0.13 -0.04 7.69 7.49 1qiuC1 SER 509 H -0.01 0.00 -0.07 -0.55 8.46 7.83 1qiuC1 SER 509 HA -0.02 0.14 0.66 -0.75 4.49 4.52 1qiuC1 SER 509 HB2 -0.01 0.01 0.00 -0.04 3.95 3.91 1qiuC1 SER 509 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1qiuC1 GLN 510 H -0.02 0.17 0.07 -0.55 8.47 8.15 1qiuC1 GLN 510 HA -0.03 0.06 0.42 -0.75 4.36 4.07 1qiuC1 GLN 510 HB2 -0.03 -0.02 0.15 -0.04 2.15 2.22 1qiuC1 GLN 510 HB3 -0.03 0.02 -0.03 -0.04 2.02 1.93 1qiuC1 GLN 510 HG2 -0.04 0.04 -0.05 -0.04 2.40 2.30 1qiuC1 GLN 510 HG3 -0.04 0.01 -0.02 -0.04 2.39 2.29 1qiuC1 GLN 510 HE21 -0.08 0.02 -0.15 -0.04 6.97 6.71 1qiuC1 GLN 510 HE22 -0.06 -0.01 -0.10 -0.04 7.69 7.49 1qiuC1 THR 511 H -0.00 0.29 0.21 -0.55 8.28 8.23 1qiuC1 THR 511 HA 0.00 0.08 0.65 -0.75 4.39 4.37 1qiuC1 THR 511 HB 0.03 0.02 0.17 -0.04 4.32 4.50 1qiuC1 THR 511 HG23 0.03 -0.04 -0.02 -0.04 1.22 1.14 1qiuC1 ALA 512 H 0.01 0.19 0.16 -0.55 8.40 8.21 1qiuC1 ALA 512 HA -0.00 0.06 0.28 -0.75 4.34 3.92 1qiuC1 ALA 512 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1qiuC1 LYS 513 H 0.04 0.03 -0.20 -0.55 8.42 7.73 1qiuC1 LYS 513 HA 0.08 0.10 0.41 -0.75 4.32 4.16 1qiuC1 LYS 513 HB2 0.05 -0.09 0.12 -0.04 1.87 1.91 1qiuC1 LYS 513 HB3 0.09 0.06 0.05 -0.04 1.79 1.94 1qiuC1 LYS 513 HG2 0.19 0.06 0.01 -0.04 1.46 1.68 1qiuC1 LYS 513 HG3 0.10 -0.05 0.10 -0.04 1.46 1.57 1qiuC1 LYS 513 HD2 0.03 -0.09 0.05 -0.04 1.69 1.64 1qiuC1 LYS 513 HD3 0.02 0.13 0.08 -0.04 1.68 1.87 1qiuC1 LYS 513 HE2 -0.09 0.01 0.05 -0.04 2.99 2.92 1qiuC1 LYS 513 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 1qiuC1 ASN 514 H 0.06 0.41 -0.23 -0.55 8.53 8.22 1qiuC1 ASN 514 HA 0.17 0.08 0.52 -0.75 4.76 4.77 1qiuC1 ASN 514 HB2 0.01 0.04 0.11 -0.04 2.88 3.00 1qiuC1 ASN 514 HB3 -0.02 -0.02 0.08 -0.04 2.79 2.78 1qiuC1 ASN 514 HD21 0.12 0.06 -0.07 -0.04 7.03 7.10 1qiuC1 ASN 514 HD22 0.08 0.54 0.13 -0.04 7.74 8.46 1qiuC1 ASN 515 H -0.01 0.40 -0.23 -0.55 8.53 8.14 1qiuC1 ASN 515 HA -0.14 0.41 1.20 -0.75 4.76 5.47 1qiuC1 ASN 515 HB2 -0.05 0.00 -0.02 -0.04 2.88 2.76 1qiuC1 ASN 515 HB3 -0.11 -0.08 -0.02 -0.04 2.79 2.55 1qiuC1 ASN 515 HD21 -0.05 -0.11 -0.23 -0.04 7.03 6.60 1qiuC1 ASN 515 HD22 -0.04 0.08 -0.20 -0.04 7.74 7.54 1qiuC1 ILE 516 H -0.16 0.44 0.27 -0.55 8.25 8.25 1qiuC1 ILE 516 HA -0.00 0.13 0.75 -0.75 4.18 4.31 1qiuC1 ILE 516 HB -0.16 -0.09 0.19 -0.04 1.89 1.78 1qiuC1 ILE 516 HG12 0.06 0.06 0.01 -0.04 1.49 1.58 1qiuC1 ILE 516 HG13 -0.07 0.04 -0.43 -0.04 1.21 0.71 1qiuC1 ILE 516 HG23 0.12 -0.01 -0.04 -0.04 0.93 0.96 1qiuC1 ILE 516 HD13 0.14 -0.02 -0.04 -0.04 0.88 0.92 1qiuC1 VAL 517 H -0.01 0.22 0.11 -0.55 8.24 8.02 1qiuC1 VAL 517 HA -0.11 0.39 1.30 -0.75 4.13 4.97 1qiuC1 VAL 517 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 1qiuC1 VAL 517 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.79 1qiuC1 VAL 517 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 1qiuC1 SER 518 H -0.09 0.67 0.39 -0.55 8.46 8.87 1qiuC1 SER 518 HA 0.04 0.16 0.88 -0.75 4.49 4.82 1qiuC1 SER 518 HB2 0.02 -0.03 -0.05 -0.04 3.95 3.85 1qiuC1 SER 518 HB3 0.15 0.03 0.09 -0.04 3.93 4.16 1qiuC1 GLN 519 H 0.04 0.18 0.21 -0.55 8.47 8.35 1qiuC1 GLN 519 HA -0.05 0.22 1.09 -0.75 4.36 4.86 1qiuC1 GLN 519 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 1qiuC1 GLN 519 HB3 0.01 -0.04 0.23 -0.04 2.02 2.17 1qiuC1 GLN 519 HG2 -0.32 -0.04 -0.13 -0.04 2.40 1.87 1qiuC1 GLN 519 HG3 -0.28 0.15 0.10 -0.04 2.39 2.33 1qiuC1 GLN 519 HE21 0.13 -0.01 0.01 -0.04 6.97 7.05 1qiuC1 GLN 519 HE22 0.22 -0.01 -0.01 -0.04 7.69 7.85 1qiuC1 VAL 520 H -0.11 0.73 0.37 -0.55 8.24 8.68 1qiuC1 VAL 520 HA -0.11 0.23 0.94 -0.75 4.13 4.44 1qiuC1 VAL 520 HB 0.09 -0.11 0.12 -0.04 2.12 2.18 1qiuC1 VAL 520 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 1qiuC1 VAL 520 HG23 0.20 -0.00 -0.23 -0.04 0.95 0.88 1qiuC1 TYR 521 H 0.08 0.16 0.10 -0.55 8.29 8.09 1qiuC1 TYR 521 HA -0.04 0.32 0.93 -0.75 4.56 5.02 1qiuC1 TYR 521 HB2 -0.01 -0.11 -0.13 -0.04 3.06 2.77 1qiuC1 TYR 521 HB3 -0.03 0.23 -0.44 -0.04 2.98 2.69 1qiuC1 TYR 521 HD2 0.03 0.02 -0.22 -0.04 7.15 6.94 1qiuC1 TYR 521 HE2 0.05 0.05 -0.05 -0.04 6.85 6.87 1qiuC1 LEU 522 H -0.20 0.68 0.21 -0.55 8.37 8.51 1qiuC1 LEU 522 HA -0.44 0.03 0.48 -0.75 4.35 3.67 1qiuC1 LEU 522 HB2 -0.61 0.04 0.08 -0.04 1.64 1.10 1qiuC1 LEU 522 HB3 -0.48 0.01 0.19 -0.04 1.64 1.33 1qiuC1 LEU 522 HG -0.43 0.05 -0.10 -0.04 1.64 1.11 1qiuC1 LEU 522 HD13 -0.67 0.04 0.01 -0.04 0.93 0.27 1qiuC1 LEU 522 HD23 -0.60 -0.01 -0.07 -0.04 0.89 0.17 1qiuC1 HIS 523 H -0.48 0.58 0.42 -0.55 8.41 8.38 1qiuC1 HIS 523 HA -0.14 0.08 0.37 -0.75 4.63 4.19 1qiuC1 HIS 523 HB2 -0.13 0.17 -0.02 -0.04 3.26 3.24 1qiuC1 HIS 523 HB3 -0.10 -0.02 0.21 -0.04 3.20 3.25 1qiuC1 HIS 523 HD2 -0.20 -0.04 -0.11 -0.04 6.97 6.57 1qiuC1 HIS 523 HE1 -0.12 -0.01 0.02 -0.04 7.75 7.60 1qiuC1 GLY 524 H -0.03 0.53 -0.46 -0.55 8.43 7.93 1qiuC1 GLY 524 HA2 0.06 -0.01 0.23 -0.51 4.01 3.78 1qiuC1 GLY 524 HA3 0.00 0.05 0.41 -0.51 4.01 3.96 1qiuC1 ASP 525 H 0.03 0.53 -0.54 -0.55 8.40 7.87 1qiuC1 ASP 525 HA -0.03 0.07 0.59 -0.75 4.63 4.51 1qiuC1 ASP 525 HB2 0.00 0.10 0.01 -0.04 2.71 2.79 1qiuC1 ASP 525 HB3 0.00 0.07 0.14 -0.04 2.70 2.87 1qiuC1 LYS 526 H -0.10 0.23 0.15 -0.55 8.42 8.15 1qiuC1 LYS 526 HA -0.38 0.10 0.24 -0.75 4.32 3.52 1qiuC1 LYS 526 HB2 -0.15 0.02 0.08 -0.04 1.87 1.78 1qiuC1 LYS 526 HB3 -0.22 0.05 0.11 -0.04 1.79 1.69 1qiuC1 LYS 526 HG2 -0.05 -0.07 0.05 -0.04 1.46 1.35 1qiuC1 LYS 526 HG3 -0.02 0.03 -0.27 -0.04 1.46 1.16 1qiuC1 LYS 526 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1qiuC1 LYS 526 HD3 -0.07 0.02 0.02 -0.04 1.68 1.62 1qiuC1 LYS 526 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1qiuC1 LYS 526 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1qiuC1 THR 527 H 0.03 0.02 -0.44 -0.55 8.28 7.34 1qiuC1 THR 527 HA 0.09 0.17 0.68 -0.75 4.39 4.58 1qiuC1 THR 527 HB 0.07 0.01 0.12 -0.04 4.32 4.48 1qiuC1 THR 527 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1qiuC1 LYS 528 H 0.12 0.54 -0.37 -0.55 8.42 8.16 1qiuC1 LYS 528 HA 0.24 0.19 0.94 -0.75 4.32 4.93 1qiuC1 LYS 528 HB2 -0.11 0.12 0.25 -0.04 1.87 2.08 1qiuC1 LYS 528 HB3 -0.61 -0.06 0.16 -0.04 1.79 1.23 1qiuC1 LYS 528 HG2 0.14 0.04 -0.13 -0.04 1.46 1.47 1qiuC1 LYS 528 HG3 0.03 -0.13 -0.22 -0.04 1.46 1.10 1qiuC1 LYS 528 HD2 -0.05 0.12 0.01 -0.04 1.69 1.72 1qiuC1 LYS 528 HD3 -0.18 -0.06 0.00 -0.04 1.68 1.40 1qiuC1 LYS 528 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1qiuC1 LYS 528 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1qiuC1 PRO 529 HA -0.18 0.28 0.69 -0.51 4.44 4.71 1qiuC1 PRO 529 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 1qiuC1 PRO 529 HB3 0.13 0.05 0.08 -0.04 2.02 2.24 1qiuC1 PRO 529 HG2 0.18 -0.05 0.04 -0.04 2.03 2.16 1qiuC1 PRO 529 HG3 0.15 0.02 0.03 -0.04 2.03 2.19 1qiuC1 PRO 529 HD2 0.24 0.18 -0.04 -0.04 3.68 4.02 1qiuC1 PRO 529 HD3 0.21 0.19 -0.34 -0.04 3.65 3.67 1qiuC1 MET 530 H -0.16 0.69 0.42 -0.55 8.47 8.88 1qiuC1 MET 530 HA 0.27 0.19 0.73 -0.75 4.52 4.96 1qiuC1 MET 530 HB2 0.15 -0.15 -0.19 -0.04 2.15 1.92 1qiuC1 MET 530 HB3 0.42 0.04 0.01 -0.04 2.03 2.46 1qiuC1 MET 530 HG2 0.09 0.09 -0.13 -0.04 2.63 2.64 1qiuC1 MET 530 HG3 -0.15 -0.00 -0.44 -0.04 2.56 1.92 1qiuC1 MET 530 HE3 -0.24 -0.03 -0.25 -0.04 2.10 1.54 1qiuC1 ILE 531 H 0.23 0.62 0.36 -0.55 8.25 8.90 1qiuC1 ILE 531 HA 0.01 0.26 1.19 -0.75 4.18 4.89 1qiuC1 ILE 531 HB 0.06 -0.05 0.14 -0.04 1.89 1.99 1qiuC1 ILE 531 HG12 0.06 -0.05 -0.18 -0.04 1.49 1.28 1qiuC1 ILE 531 HG13 0.03 -0.02 -0.07 -0.04 1.21 1.11 1qiuC1 ILE 531 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.65 1qiuC1 ILE 531 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1qiuC1 LEU 532 H -0.08 0.68 0.36 -0.55 8.37 8.79 1qiuC1 LEU 532 HA -0.44 0.28 1.05 -0.75 4.35 4.49 1qiuC1 LEU 532 HB2 -0.23 -0.06 -0.03 -0.04 1.64 1.28 1qiuC1 LEU 532 HB3 -0.32 -0.02 0.11 -0.04 1.64 1.37 1qiuC1 LEU 532 HG -0.56 0.01 -0.38 -0.04 1.64 0.67 1qiuC1 LEU 532 HD13 -1.27 0.03 -0.13 -0.04 0.93 -0.48 1qiuC1 LEU 532 HD23 -0.79 -0.01 -0.13 -0.04 0.89 -0.08 1qiuC1 THR 533 H -0.38 0.83 0.37 -0.55 8.28 8.55 1qiuC1 THR 533 HA -0.21 0.23 1.06 -0.75 4.39 4.71 1qiuC1 THR 533 HB -0.18 -0.02 0.13 -0.04 4.32 4.21 1qiuC1 THR 533 HG23 -0.15 -0.02 -0.28 -0.04 1.22 0.73 1qiuC1 ILE 534 H -0.29 0.73 0.34 -0.55 8.25 8.48 1qiuC1 ILE 534 HA -0.56 0.24 1.10 -0.75 4.18 4.21 1qiuC1 ILE 534 HB -0.43 -0.04 0.18 -0.04 1.89 1.56 1qiuC1 ILE 534 HG12 -0.58 -0.00 -0.04 -0.04 1.49 0.82 1qiuC1 ILE 534 HG13 -0.48 -0.04 -0.15 -0.04 1.21 0.50 1qiuC1 ILE 534 HG23 -0.82 0.02 -0.14 -0.04 0.93 -0.05 1qiuC1 ILE 534 HD13 -0.97 -0.00 -0.12 -0.04 0.88 -0.26 1qiuC1 THR 535 H -0.43 0.55 0.30 -0.55 8.28 8.15 1qiuC1 THR 535 HA -0.22 0.33 1.05 -0.75 4.39 4.80 1qiuC1 THR 535 HB -0.18 -0.11 -0.01 -0.04 4.32 3.98 1qiuC1 THR 535 HG23 -0.10 0.01 -0.36 -0.04 1.22 0.72 1qiuC1 LEU 536 H -0.21 0.63 0.18 -0.55 8.37 8.42 1qiuC1 LEU 536 HA -0.21 0.14 0.95 -0.75 4.35 4.47 1qiuC1 LEU 536 HB2 -0.63 0.05 0.20 -0.04 1.64 1.21 1qiuC1 LEU 536 HB3 -0.47 -0.03 0.07 -0.04 1.64 1.16 1qiuC1 LEU 536 HG -0.41 0.05 -0.18 -0.04 1.64 1.06 1qiuC1 LEU 536 HD13 -0.80 0.00 -0.04 -0.04 0.93 0.05 1qiuC1 LEU 536 HD23 -0.49 0.00 -0.11 -0.04 0.89 0.25 1qiuC1 ASN 537 H 0.00 0.53 0.10 -0.55 8.53 8.62 1qiuC1 ASN 537 HA 0.06 -0.10 0.22 -0.75 4.76 4.19 1qiuC1 ASN 537 HB2 0.13 0.27 -0.04 -0.04 2.88 3.20 1qiuC1 ASN 537 HB3 0.09 -0.07 0.03 -0.04 2.79 2.79 1qiuC1 ASN 537 HD21 0.33 0.10 -0.26 -0.04 7.03 7.16 1qiuC1 ASN 537 HD22 0.28 0.61 -0.02 -0.04 7.74 8.57 1qiuC1 GLY 538 H 0.05 0.57 0.20 -0.55 8.43 8.70 1qiuC1 GLY 538 HA2 0.01 -0.01 0.42 -0.51 4.01 3.91 1qiuC1 GLY 538 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.80 1qiuC1 THR 539 H -0.04 0.06 0.03 -0.55 8.28 7.78 1qiuC1 THR 539 HA -0.05 0.17 0.38 -0.75 4.39 4.14 1qiuC1 THR 539 HB -0.07 -0.00 0.03 -0.04 4.32 4.24 1qiuC1 THR 539 HG23 -0.04 -0.01 -0.24 -0.04 1.22 0.89 1qiuC1 SER 540 H -0.06 0.67 -0.51 -0.55 8.46 8.01 1qiuC1 SER 540 HA -0.11 0.12 0.62 -0.75 4.49 4.37 1qiuC1 SER 540 HB2 -0.07 -0.11 -0.09 -0.04 3.95 3.64 1qiuC1 SER 540 HB3 -0.10 -0.08 -0.16 -0.04 3.93 3.55 1qiuC1 GLU 541 H -0.04 0.47 -0.34 -0.55 8.60 8.15 1qiuC1 GLU 541 HA -0.02 -0.04 0.34 -0.75 4.29 3.83 1qiuC1 GLU 541 HB2 -0.02 0.07 -0.06 -0.04 2.09 2.03 1qiuC1 GLU 541 HB3 -0.02 0.05 -0.15 -0.04 1.99 1.84 1qiuC1 GLU 541 HG2 0.01 -0.08 -0.30 -0.04 2.34 1.94 1qiuC1 GLU 541 HG3 0.01 -0.07 -0.10 -0.04 2.34 2.13 1qiuC1 SER 542 H -0.03 0.06 0.15 -0.55 8.46 8.09 1qiuC1 SER 542 HA -0.08 0.11 0.66 -0.75 4.49 4.43 1qiuC1 SER 542 HB2 -0.05 0.08 0.10 -0.04 3.95 4.04 1qiuC1 SER 542 HB3 -0.03 -0.08 0.22 -0.04 3.93 4.00 1qiuC1 THR 543 H -0.05 0.10 0.14 -0.55 8.28 7.91 1qiuC1 THR 543 HA -0.03 0.19 0.83 -0.75 4.39 4.63 1qiuC1 THR 543 HB -0.03 -0.03 0.04 -0.04 4.32 4.26 1qiuC1 THR 543 HG23 -0.03 0.03 -0.29 -0.04 1.22 0.89 1qiuC1 GLU 544 H -0.04 0.00 -0.01 -0.55 8.60 8.01 1qiuC1 GLU 544 HA -0.03 0.02 0.34 -0.75 4.29 3.87 1qiuC1 GLU 544 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 1qiuC1 GLU 544 HB3 -0.03 0.02 -0.04 -0.04 1.99 1.91 1qiuC1 GLU 544 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.21 1qiuC1 GLU 544 HG3 -0.02 0.15 -0.20 -0.04 2.34 2.23 1qiuC1 THR 545 H -0.02 0.09 0.14 -0.55 8.28 7.95 1qiuC1 THR 545 HA -0.01 0.05 0.36 -0.75 4.39 4.03 1qiuC1 THR 545 HB -0.01 0.01 0.07 -0.04 4.32 4.35 1qiuC1 THR 545 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1qiuC1 SER 546 H -0.01 0.12 0.17 -0.55 8.46 8.19 1qiuC1 SER 546 HA -0.00 -0.01 0.36 -0.75 4.49 4.08 1qiuC1 SER 546 HB2 -0.01 0.34 0.27 -0.04 3.95 4.51 1qiuC1 SER 546 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.01 1qiuC1 GLU 547 H -0.01 0.64 -0.52 -0.55 8.60 8.16 1qiuC1 GLU 547 HA -0.00 0.15 0.71 -0.75 4.29 4.39 1qiuC1 GLU 547 HB2 -0.01 -0.00 -0.11 -0.04 2.09 1.92 1qiuC1 GLU 547 HB3 -0.01 -0.08 0.08 -0.04 1.99 1.95 1qiuC1 GLU 547 HG2 -0.01 0.04 -0.55 -0.04 2.34 1.78 1qiuC1 GLU 547 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.14 1qiuC1 VAL 548 H -0.01 0.04 -0.17 -0.55 8.24 7.55 1qiuC1 VAL 548 HA -0.02 0.24 0.46 -0.75 4.13 4.06 1qiuC1 VAL 548 HB -0.01 -0.09 0.07 -0.04 2.12 2.05 1qiuC1 VAL 548 HG13 -0.02 0.05 -0.06 -0.04 0.97 0.89 1qiuC1 VAL 548 HG23 -0.01 -0.03 -0.11 -0.04 0.95 0.75 1qiuC1 SER 549 H -0.01 0.41 0.27 -0.55 8.46 8.58 1qiuC1 SER 549 HA 0.02 0.07 0.63 -0.75 4.49 4.45 1qiuC1 SER 549 HB2 0.06 0.16 0.17 -0.04 3.95 4.29 1qiuC1 SER 549 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 1qiuC1 THR 550 H 0.02 0.42 0.32 -0.55 8.28 8.50 1qiuC1 THR 550 HA -0.14 0.16 0.78 -0.75 4.39 4.44 1qiuC1 THR 550 HB -0.37 0.04 -0.15 -0.04 4.32 3.80 1qiuC1 THR 550 HG23 -0.54 0.00 -0.05 -0.04 1.22 0.59 1qiuC1 TYR 551 H 0.14 0.33 0.23 -0.55 8.29 8.43 1qiuC1 TYR 551 HA 0.14 0.24 0.88 -0.75 4.56 5.07 1qiuC1 TYR 551 HB2 0.30 -0.08 -0.00 -0.04 3.06 3.23 1qiuC1 TYR 551 HB3 0.20 0.07 0.07 -0.04 2.98 3.28 1qiuC1 TYR 551 HD2 0.14 0.10 -0.05 -0.04 7.15 7.30 1qiuC1 TYR 551 HE2 0.09 -0.00 -0.08 -0.04 6.85 6.82 1qiuC1 SER 552 H 0.25 0.30 0.26 -0.55 8.46 8.73 1qiuC1 SER 552 HA 0.19 0.23 0.76 -0.75 4.49 4.91 1qiuC1 SER 552 HB2 0.01 0.18 -0.00 -0.04 3.95 4.10 1qiuC1 SER 552 HB3 0.05 -0.09 -0.24 -0.04 3.93 3.61 1qiuC1 MET 553 H 0.03 0.55 0.29 -0.55 8.47 8.80 1qiuC1 MET 553 HA -0.12 0.40 0.76 -0.75 4.52 4.80 1qiuC1 MET 553 HB2 -0.07 0.08 0.20 -0.04 2.15 2.31 1qiuC1 MET 553 HB3 0.25 -0.10 -0.26 -0.04 2.03 1.88 1qiuC1 MET 553 HG2 0.23 -0.10 -0.21 -0.04 2.63 2.52 1qiuC1 MET 553 HG3 -0.36 0.07 -0.13 -0.04 2.56 2.09 1qiuC1 MET 553 HE3 0.10 0.00 -0.14 -0.04 2.10 2.03 1qiuC1 SER 554 H -0.27 0.45 0.36 -0.55 8.46 8.45 1qiuC1 SER 554 HA 0.06 0.24 1.11 -0.75 4.49 5.15 1qiuC1 SER 554 HB2 0.04 0.01 -0.01 -0.04 3.95 3.95 1qiuC1 SER 554 HB3 0.03 -0.01 -0.03 -0.04 3.93 3.88 1qiuC1 PHE 555 H 0.19 0.63 0.34 -0.55 8.34 8.96 1qiuC1 PHE 555 HA -0.38 0.23 1.02 -0.75 4.62 4.73 1qiuC1 PHE 555 HB2 -0.09 -0.08 0.12 -0.04 3.15 3.06 1qiuC1 PHE 555 HB3 -0.78 -0.00 -0.05 -0.04 3.06 2.18 1qiuC1 PHE 555 HD2 -0.11 0.08 -0.11 -0.04 7.28 7.09 1qiuC1 PHE 555 HE2 0.15 0.01 -0.21 -0.04 7.38 7.29 1qiuC1 PHE 555 HZ 0.43 0.01 -0.19 -0.04 7.32 7.53 1qiuC1 THR 556 H -0.41 0.71 0.33 -0.55 8.28 8.37 1qiuC1 THR 556 HA 0.00 0.38 1.29 -0.75 4.39 5.31 1qiuC1 THR 556 HB -0.15 -0.02 0.11 -0.04 4.32 4.22 1qiuC1 THR 556 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 1qiuC1 TRP 557 H 0.39 0.58 0.36 -0.55 7.97 8.75 1qiuC1 TRP 557 HA 0.16 0.35 1.03 -0.75 4.62 5.42 1qiuC1 TRP 557 HB2 0.39 -0.07 0.13 -0.04 3.23 3.64 1qiuC1 TRP 557 HB3 0.52 0.02 -0.08 -0.04 3.23 3.65 1qiuC1 TRP 557 HD1 0.09 -0.00 -0.20 -0.04 7.22 7.07 1qiuC1 TRP 557 HE1 -0.02 0.02 -0.13 -0.04 10.20 10.03 1qiuC1 TRP 557 HE3 0.21 0.05 -0.19 -0.04 7.59 7.62 1qiuC1 TRP 557 HZ2 0.09 0.05 -0.19 -0.04 7.44 7.35 1qiuC1 TRP 557 HZ3 0.20 0.01 -0.17 -0.04 7.13 7.12 1qiuC1 TRP 557 HH2 0.20 0.02 -0.20 -0.04 7.19 7.17 1qiuC1 SER 558 H 0.29 0.55 0.38 -0.55 8.46 9.13 1qiuC1 SER 558 HA -0.15 0.34 1.16 -0.75 4.49 5.10 1qiuC1 SER 558 HB2 -0.09 0.04 0.10 -0.04 3.95 3.96 1qiuC1 SER 558 HB3 -0.05 -0.02 -0.09 -0.04 3.93 3.73 1qiuC1 TRP 559 H -0.39 0.57 0.34 -0.55 7.97 7.94 1qiuC1 TRP 559 HA 0.10 0.06 0.54 -0.75 4.62 4.57 1qiuC1 TRP 559 HB2 0.27 -0.04 0.15 -0.04 3.23 3.57 1qiuC1 TRP 559 HB3 0.29 0.10 -0.03 -0.04 3.23 3.55 1qiuC1 TRP 559 HD1 -0.10 0.14 -0.23 -0.04 7.22 6.99 1qiuC1 TRP 559 HE1 0.10 0.12 -0.15 -0.04 10.20 10.23 1qiuC1 TRP 559 HE3 0.24 -0.08 -0.63 -0.04 7.59 7.07 1qiuC1 TRP 559 HZ2 0.08 0.01 -0.24 -0.04 7.44 7.25 1qiuC1 TRP 559 HZ3 0.22 -0.03 -0.26 -0.04 7.13 7.02 1qiuC1 TRP 559 HH2 -0.06 -0.00 -0.35 -0.04 7.19 6.73 1qiuC1 GLU 560 H 0.29 0.17 0.13 -0.55 8.60 8.65 1qiuC1 GLU 560 HA 0.01 0.03 0.60 -0.75 4.29 4.17 1qiuC1 GLU 560 HB2 0.06 -0.02 0.17 -0.04 2.09 2.27 1qiuC1 GLU 560 HB3 0.03 0.09 0.05 -0.04 1.99 2.11 1qiuC1 GLU 560 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 1qiuC1 GLU 560 HG3 0.09 -0.05 0.04 -0.04 2.34 2.39 1qiuC1 SER 561 H -0.06 0.11 0.24 -0.55 8.46 8.21 1qiuC1 SER 561 HA -0.09 0.05 0.36 -0.75 4.49 4.06 1qiuC1 SER 561 HB2 -0.09 0.03 0.17 -0.04 3.95 4.03 1qiuC1 SER 561 HB3 -0.04 -0.03 0.10 -0.04 3.93 3.92 1qiuC1 GLY 562 H 0.04 0.19 0.11 -0.55 8.43 8.22 1qiuC1 GLY 562 HA2 0.02 -0.01 0.38 -0.51 4.01 3.89 1qiuC1 GLY 562 HA3 0.00 0.17 0.73 -0.51 4.01 4.40 1qiuC1 LYS 563 H 0.04 0.53 -0.33 -0.55 8.42 8.10 1qiuC1 LYS 563 HA -0.15 0.05 0.58 -0.75 4.32 4.05 1qiuC1 LYS 563 HB2 -0.39 0.14 0.06 -0.04 1.87 1.65 1qiuC1 LYS 563 HB3 -1.29 -0.06 0.08 -0.04 1.79 0.47 1qiuC1 LYS 563 HG2 -0.16 -0.04 0.01 -0.04 1.46 1.22 1qiuC1 LYS 563 HG3 -0.09 0.11 -0.05 -0.04 1.46 1.40 1qiuC1 LYS 563 HD2 -0.08 -0.07 0.09 -0.04 1.69 1.59 1qiuC1 LYS 563 HD3 -0.25 0.02 0.06 -0.04 1.68 1.47 1qiuC1 LYS 563 HE2 0.03 0.01 0.05 -0.04 2.99 3.04 1qiuC1 LYS 563 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1qiuC1 TYR 564 H -0.16 0.17 0.16 -0.55 8.29 7.91 1qiuC1 TYR 564 HA -0.02 -0.00 0.35 -0.75 4.56 4.13 1qiuC1 TYR 564 HB2 -0.29 0.15 -0.08 -0.04 3.06 2.79 1qiuC1 TYR 564 HB3 -0.19 -0.06 0.10 -0.04 2.98 2.79 1qiuC1 TYR 564 HD2 -0.92 0.01 -0.09 -0.04 7.15 6.10 1qiuC1 TYR 564 HE2 -0.11 0.08 0.00 -0.04 6.85 6.78 1qiuC1 THR 565 H 0.09 0.24 -0.64 -0.55 8.28 7.42 1qiuC1 THR 565 HA 0.14 0.04 0.29 -0.75 4.39 4.11 1qiuC1 THR 565 HB 0.06 -0.02 0.04 -0.04 4.32 4.35 1qiuC1 THR 565 HG23 0.08 0.07 -0.06 -0.04 1.22 1.27 1qiuC1 THR 566 H 0.07 0.03 -0.33 -0.55 8.28 7.51 1qiuC1 THR 566 HA 0.04 0.13 0.70 -0.75 4.39 4.50 1qiuC1 THR 566 HB 0.02 0.03 0.06 -0.04 4.32 4.39 1qiuC1 THR 566 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 1qiuC1 GLU 567 H 0.08 0.36 -0.18 -0.55 8.60 8.32 1qiuC1 GLU 567 HA 0.04 0.06 0.43 -0.75 4.29 4.06 1qiuC1 GLU 567 HB2 0.03 0.12 0.06 -0.04 2.09 2.26 1qiuC1 GLU 567 HB3 0.06 0.04 0.01 -0.04 1.99 2.06 1qiuC1 GLU 567 HG2 0.12 -0.18 0.08 -0.04 2.34 2.33 1qiuC1 GLU 567 HG3 0.06 0.01 0.07 -0.04 2.34 2.43 1qiuC1 THR 568 H 0.16 0.18 0.16 -0.55 8.28 8.23 1qiuC1 THR 568 HA 0.06 0.13 0.82 -0.75 4.39 4.64 1qiuC1 THR 568 HB 0.13 -0.03 0.12 -0.04 4.32 4.51 1qiuC1 THR 568 HG23 0.03 0.03 -0.19 -0.04 1.22 1.04 1qiuC1 PHE 569 H 0.12 0.19 0.11 -0.55 8.34 8.20 1qiuC1 PHE 569 HA -0.34 0.02 0.37 -0.75 4.62 3.92 1qiuC1 PHE 569 HB2 -0.12 0.04 0.05 -0.04 3.15 3.08 1qiuC1 PHE 569 HB3 -0.14 -0.06 0.14 -0.04 3.06 2.96 1qiuC1 PHE 569 HD2 -0.31 -0.03 -0.18 -0.04 7.28 6.72 1qiuC1 PHE 569 HE2 -0.52 0.00 -0.18 -0.04 7.38 6.65 1qiuC1 PHE 569 HZ -1.68 0.02 -0.15 -0.04 7.32 5.46 1qiuC1 ALA 570 H -0.94 0.16 0.19 -0.55 8.40 7.27 1qiuC1 ALA 570 HA -0.49 0.22 0.81 -0.75 4.34 4.13 1qiuC1 ALA 570 HB3 -0.37 0.02 0.04 -0.04 1.41 1.06 1qiuC1 THR 571 H -0.57 0.58 0.28 -0.55 8.28 8.03 1qiuC1 THR 571 HA -0.46 0.12 1.06 -0.75 4.39 4.35 1qiuC1 THR 571 HB -0.19 0.07 0.10 -0.04 4.32 4.26 1qiuC1 THR 571 HG23 -1.42 -0.00 -0.13 -0.04 1.22 -0.37 1qiuC1 ASN 572 H -0.07 0.09 0.20 -0.55 8.53 8.20 1qiuC1 ASN 572 HA -0.03 0.10 0.62 -0.75 4.76 4.70 1qiuC1 ASN 572 HB2 0.09 -0.03 0.11 -0.04 2.88 3.01 1qiuC1 ASN 572 HB3 0.06 0.07 0.10 -0.04 2.79 2.98 1qiuC1 ASN 572 HD21 -0.02 0.03 -0.22 -0.04 7.03 6.78 1qiuC1 ASN 572 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.69 1qiuC1 SER 573 H 0.03 0.07 0.15 -0.55 8.46 8.17 1qiuC1 SER 573 HA 0.10 0.24 0.43 -0.75 4.49 4.51 1qiuC1 SER 573 HB2 0.05 -0.05 0.10 -0.04 3.95 4.01 1qiuC1 SER 573 HB3 0.07 -0.01 -0.07 -0.04 3.93 3.88 1qiuC1 TYR 574 H 0.28 0.50 0.42 -0.55 8.29 8.93 1qiuC1 TYR 574 HA 0.15 0.12 0.98 -0.75 4.56 5.06 1qiuC1 TYR 574 HB2 0.21 0.07 -0.05 -0.04 3.06 3.25 1qiuC1 TYR 574 HB3 0.27 -0.05 0.12 -0.04 2.98 3.28 1qiuC1 TYR 574 HD2 0.24 -0.04 -0.18 -0.04 7.15 7.13 1qiuC1 TYR 574 HE2 0.05 -0.04 -0.12 -0.04 6.85 6.70 1qiuC1 THR 575 H -0.34 0.16 0.18 -0.55 8.28 7.73 1qiuC1 THR 575 HA 0.04 0.35 1.01 -0.75 4.39 5.04 1qiuC1 THR 575 HB -0.12 -0.05 0.15 -0.04 4.32 4.26 1qiuC1 THR 575 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 1qiuC1 PHE 576 H -0.09 0.62 0.39 -0.55 8.34 8.71 1qiuC1 PHE 576 HA 0.01 0.07 0.49 -0.75 4.62 4.43 1qiuC1 PHE 576 HB2 0.18 0.00 0.13 -0.04 3.15 3.42 1qiuC1 PHE 576 HB3 0.25 0.09 -0.16 -0.04 3.06 3.19 1qiuC1 PHE 576 HD2 0.31 0.04 -0.34 -0.04 7.28 7.26 1qiuC1 PHE 576 HE2 0.33 0.00 -0.23 -0.04 7.38 7.44 1qiuC1 PHE 576 HZ 0.55 -0.00 -0.19 -0.04 7.32 7.64 1qiuC1 SER 577 H 0.28 0.27 0.24 -0.55 8.46 8.70 1qiuC1 SER 577 HA -0.10 0.34 0.93 -0.75 4.49 4.91 1qiuC1 SER 577 HB2 -0.07 0.05 0.08 -0.04 3.95 3.96 1qiuC1 SER 577 HB3 -0.02 -0.06 -0.12 -0.04 3.93 3.69 1qiuC1 TYR 578 H -0.30 0.38 0.32 -0.55 8.29 8.15 1qiuC1 TYR 578 HA 0.18 0.12 0.67 -0.75 4.56 4.77 1qiuC1 TYR 578 HB2 0.10 0.02 0.08 -0.04 3.06 3.22 1qiuC1 TYR 578 HB3 0.10 0.10 -0.17 -0.04 2.98 2.98 1qiuC1 TYR 578 HD2 0.20 0.08 -0.33 -0.04 7.15 7.07 1qiuC1 TYR 578 HE2 0.11 0.02 -0.37 -0.04 6.85 6.57 1qiuC1 ILE 579 H 0.48 0.14 0.17 -0.55 8.25 8.50 1qiuC1 ILE 579 HA 0.06 0.19 0.67 -0.75 4.18 4.34 1qiuC1 ILE 579 HB 0.07 -0.08 0.18 -0.04 1.89 2.02 1qiuC1 ILE 579 HG12 0.05 0.03 0.05 -0.04 1.49 1.58 1qiuC1 ILE 579 HG13 0.16 -0.05 0.11 -0.04 1.21 1.38 1qiuC1 ILE 579 HG23 0.01 0.05 0.00 -0.04 0.93 0.95 1qiuC1 ILE 579 HD13 -0.03 0.00 0.04 -0.04 0.88 0.84 1qiuC1 ALA 580 H -0.01 0.77 0.35 -0.55 8.40 8.97 1qiuC1 ALA 580 HA 0.13 0.27 0.54 -0.75 4.34 4.52 1qiuC1 ALA 580 HB3 -0.10 -0.00 -0.09 -0.04 1.41 1.17 1qiuC1 GLN 581 H 0.01 0.58 0.04 -0.55 8.47 8.56 1qiuC1 GLN 581 HA 0.05 -0.11 0.37 -0.75 4.36 3.92 1qiuC1 GLN 581 HB2 -0.09 0.08 -0.19 -0.04 2.15 1.91 1qiuC1 GLN 581 HB3 -0.10 0.19 0.06 -0.04 2.02 2.13 1qiuC1 GLN 581 HG2 0.08 -0.02 -0.09 -0.04 2.40 2.33 1qiuC1 GLN 581 HG3 0.05 -0.00 -0.27 -0.04 2.39 2.14 1qiuC1 GLN 581 HE21 0.24 -0.02 0.02 -0.04 6.97 7.16 1qiuC1 GLN 581 HE22 0.31 0.02 -0.02 -0.04 7.69 7.96 1qiuC1 GLU 582 H -0.05 0.10 -0.23 -0.55 8.60 7.87 1qiuC1 GLU 582 HA -0.02 0.21 0.41 -0.75 4.29 4.13 1qiuC1 GLU 582 HB2 -0.02 0.00 -0.01 -0.04 2.09 2.02 1qiuC1 GLU 582 HB3 0.00 0.07 -0.26 -0.04 1.99 1.76 1qiuC1 GLU 582 HG2 -0.04 0.03 -0.36 -0.04 2.34 1.93 1qiuC1 GLU 582 HG3 -0.06 0.01 -0.07 -0.04 2.34 2.18