============================================================================= 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 23.290 39.854 75.007 -99.200 -91.000 PHE 26 1.000 30.211 38.278 61.480 -99.200 -91.000 TYR 49 0.840 36.032 43.395 48.974 -99.200 -91.000 PHE 65 1.000 35.502 51.627 36.806 -99.200 -91.000 TRP 84 1.040 43.543 46.046 15.372 -99.200 -91.000 TRP6 84 1.020 42.956 48.339 15.435 -99.200 -91.000 HIS 96 0.900 53.529 34.895 -7.690 -99.200 -91.000 PHE 103 1.000 43.334 41.056 4.310 -99.200 -91.000 PHE 140 1.000 44.567 31.182 1.101 -99.200 -91.000 PHE 143 1.000 39.971 33.167 11.251 -99.200 -91.000 HIS 158 0.900 54.707 39.283 15.767 -99.200 -91.000 TYR 159 0.840 53.081 42.886 14.519 -99.200 -91.000 TRP 160 1.040 43.729 37.483 13.176 -99.200 -91.000 TRP6 160 1.020 42.332 39.060 12.111 -99.200 -91.000 PHE 162 1.000 40.647 39.236 21.133 -99.200 -91.000 TYR 173 0.840 43.035 35.380 18.232 -99.200 -91.000 PHE 179 1.000 36.107 39.565 17.721 -99.200 -91.000 TYR 186 0.840 27.169 33.675 7.282 -99.200 -91.000 TYR 203 0.840 33.528 51.151 -9.477 -99.200 -91.000 HIS 205 0.900 45.193 51.957 -8.285 -99.200 -91.000 TYR 233 0.840 34.053 28.685 13.732 -99.200 -91.000 PHE 237 1.000 38.237 39.422 3.227 -99.200 -91.000 TRP 239 1.040 39.139 42.757 -4.278 -99.200 -91.000 TRP6 239 1.020 40.283 42.068 -2.321 -99.200 -91.000 TRP 241 1.040 41.484 41.759 -13.371 -99.200 -91.000 TRP6 241 1.020 42.376 41.265 -11.242 -99.200 -91.000 TYR 246 0.840 41.316 46.500 -14.597 -99.200 -91.000 PHE 251 1.000 44.144 43.798 -5.487 -99.200 -91.000 TYR 256 0.840 32.712 45.615 0.302 -99.200 -91.000 PHE 258 1.000 33.342 42.052 5.247 -99.200 -91.000 TYR 260 0.840 31.635 38.143 9.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qiuB1 VAL 319 HA 0.06 -0.09 0.20 -0.75 4.13 3.54 1qiuB1 VAL 319 HB 0.20 -0.03 -0.06 -0.04 2.12 2.19 1qiuB1 VAL 319 HG13 0.05 0.05 -0.04 -0.04 0.97 0.99 1qiuB1 VAL 319 HG23 0.06 -0.01 0.03 -0.04 0.95 1.00 1qiuB1 SER 320 H 0.06 0.07 0.10 -0.55 8.46 8.15 1qiuB1 SER 320 HA 0.14 0.16 0.80 -0.75 4.49 4.82 1qiuB1 SER 320 HB2 0.05 0.00 0.05 -0.04 3.95 4.02 1qiuB1 SER 320 HB3 0.05 0.02 0.04 -0.04 3.93 4.00 1qiuB1 ILE 321 H 0.11 0.23 0.18 -0.55 8.25 8.22 1qiuB1 ILE 321 HA -0.03 0.18 0.75 -0.75 4.18 4.33 1qiuB1 ILE 321 HB -0.21 0.10 -0.35 -0.04 1.89 1.39 1qiuB1 ILE 321 HG12 -0.14 -0.07 -0.24 -0.04 1.49 1.00 1qiuB1 ILE 321 HG13 -0.15 0.07 -0.04 -0.04 1.21 1.05 1qiuB1 ILE 321 HG23 -0.08 -0.04 -0.24 -0.04 0.93 0.54 1qiuB1 ILE 321 HD13 -0.50 -0.01 -0.24 -0.04 0.88 0.10 1qiuB1 LYS 322 H -0.04 0.23 0.00 -0.55 8.42 8.07 1qiuB1 LYS 322 HA 0.01 0.21 1.02 -0.75 4.32 4.80 1qiuB1 LYS 322 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 1qiuB1 LYS 322 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1qiuB1 LYS 322 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1qiuB1 LYS 322 HG3 0.01 0.04 -0.07 -0.04 1.46 1.40 1qiuB1 LYS 322 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1qiuB1 LYS 322 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 1qiuB1 LYS 322 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1qiuB1 LYS 322 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1qiuB1 LYS 323 H 0.01 0.27 -0.05 -0.55 8.42 8.09 1qiuB1 LYS 323 HA -0.02 0.53 0.46 -0.75 4.32 4.53 1qiuB1 LYS 323 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 1qiuB1 LYS 323 HB3 0.01 0.02 0.08 -0.04 1.79 1.87 1qiuB1 LYS 323 HG2 -0.01 0.11 0.09 -0.04 1.46 1.61 1qiuB1 LYS 323 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.44 1qiuB1 LYS 323 HD2 0.06 0.01 0.03 -0.04 1.69 1.76 1qiuB1 LYS 323 HD3 0.05 0.02 0.06 -0.04 1.68 1.76 1qiuB1 LYS 323 HE2 0.14 -0.19 0.07 -0.04 2.99 2.97 1qiuB1 LYS 323 HE3 0.22 0.04 0.01 -0.04 2.99 3.21 1qiuB1 SER 324 H 0.00 0.06 -0.33 -0.55 8.46 7.65 1qiuB1 SER 324 HA 0.00 0.11 0.47 -0.75 4.49 4.32 1qiuB1 SER 324 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 1qiuB1 SER 324 HB3 0.01 -0.01 0.08 -0.04 3.93 3.96 1qiuB1 SER 325 H -0.01 0.32 -0.78 -0.55 8.46 7.45 1qiuB1 SER 325 HA -0.00 0.19 0.83 -0.75 4.49 4.75 1qiuB1 SER 325 HB2 -0.01 0.07 0.15 -0.04 3.95 4.12 1qiuB1 SER 325 HB3 -0.01 -0.02 0.20 -0.04 3.93 4.06 1qiuB1 GLY 326 H -0.01 0.28 -0.04 -0.55 8.43 8.12 1qiuB1 GLY 326 HA2 -0.00 0.08 0.36 -0.51 4.01 3.94 1qiuB1 GLY 326 HA3 -0.00 0.10 0.42 -0.51 4.01 4.02 1qiuB1 LEU 327 H -0.03 0.15 -0.32 -0.55 8.37 7.62 1qiuB1 LEU 327 HA -0.05 0.26 1.08 -0.75 4.35 4.88 1qiuB1 LEU 327 HB2 -0.09 -0.14 -0.12 -0.04 1.64 1.25 1qiuB1 LEU 327 HB3 -0.15 0.04 0.00 -0.04 1.64 1.48 1qiuB1 LEU 327 HG -0.04 0.10 -0.12 -0.04 1.64 1.54 1qiuB1 LEU 327 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1qiuB1 LEU 327 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.67 1qiuB1 ASN 328 H -0.12 0.83 0.37 -0.55 8.53 9.06 1qiuB1 ASN 328 HA -0.09 0.07 0.62 -0.75 4.76 4.61 1qiuB1 ASN 328 HB2 -0.00 0.03 -0.32 -0.04 2.88 2.55 1qiuB1 ASN 328 HB3 0.00 0.02 -0.20 -0.04 2.79 2.57 1qiuB1 ASN 328 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 1qiuB1 ASN 328 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 1qiuB1 PHE 329 H 0.12 0.16 0.10 -0.55 8.34 8.17 1qiuB1 PHE 329 HA 0.00 0.39 0.93 -0.75 4.62 5.18 1qiuB1 PHE 329 HB2 0.00 -0.01 0.10 -0.04 3.15 3.20 1qiuB1 PHE 329 HB3 0.00 -0.15 -0.08 -0.04 3.06 2.79 1qiuB1 PHE 329 HD2 0.00 -0.05 -0.36 -0.04 7.28 6.83 1qiuB1 PHE 329 HE2 -0.00 0.07 -0.16 -0.04 7.38 7.25 1qiuB1 PHE 329 HZ -0.00 0.23 -0.14 -0.04 7.32 7.37 1qiuB1 ASP 330 H 0.15 0.79 0.08 -0.55 8.40 8.87 1qiuB1 ASP 330 HA 0.07 0.15 0.86 -0.75 4.63 4.96 1qiuB1 ASP 330 HB2 0.04 0.00 -0.05 -0.04 2.71 2.65 1qiuB1 ASP 330 HB3 0.04 0.06 0.16 -0.04 2.70 2.92 1qiuB1 ASN 331 H 0.06 0.22 -0.09 -0.55 8.53 8.18 1qiuB1 ASN 331 HA 0.01 0.03 0.30 -0.75 4.76 4.34 1qiuB1 ASN 331 HB2 0.02 -0.03 -0.13 -0.04 2.88 2.70 1qiuB1 ASN 331 HB3 0.02 0.21 0.16 -0.04 2.79 3.14 1qiuB1 ASN 331 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1qiuB1 ASN 331 HD22 -0.00 0.03 0.15 -0.04 7.74 7.88 1qiuB1 THR 332 H 0.01 0.04 -0.19 -0.55 8.28 7.59 1qiuB1 THR 332 HA -0.25 0.00 0.21 -0.75 4.39 3.60 1qiuB1 THR 332 HB -0.00 0.25 0.20 -0.04 4.32 4.72 1qiuB1 THR 332 HG23 -0.06 -0.01 0.07 -0.04 1.22 1.18 1qiuB1 ALA 333 H 0.14 0.26 -0.90 -0.55 8.40 7.36 1qiuB1 ALA 333 HA 0.12 0.11 0.72 -0.75 4.34 4.53 1qiuB1 ALA 333 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 1qiuB1 ILE 334 H 0.07 0.16 0.14 -0.55 8.25 8.07 1qiuB1 ILE 334 HA -0.37 0.09 0.47 -0.75 4.18 3.63 1qiuB1 ILE 334 HB -0.05 -0.02 0.12 -0.04 1.89 1.90 1qiuB1 ILE 334 HG12 -0.38 -0.01 -0.10 -0.04 1.49 0.96 1qiuB1 ILE 334 HG13 0.10 0.04 0.01 -0.04 1.21 1.33 1qiuB1 ILE 334 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.56 1qiuB1 ILE 334 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1qiuB1 ALA 335 H -0.17 0.53 0.40 -0.55 8.40 8.62 1qiuB1 ALA 335 HA -0.08 0.13 0.69 -0.75 4.34 4.33 1qiuB1 ALA 335 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.23 1qiuB1 ILE 336 H -0.01 0.18 0.14 -0.55 8.25 8.01 1qiuB1 ILE 336 HA 0.02 0.21 1.00 -0.75 4.18 4.66 1qiuB1 ILE 336 HB 0.12 0.05 -0.05 -0.04 1.89 1.97 1qiuB1 ILE 336 HG12 0.04 -0.05 0.15 -0.04 1.49 1.59 1qiuB1 ILE 336 HG13 0.47 -0.02 0.07 -0.04 1.21 1.69 1qiuB1 ILE 336 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 1qiuB1 ILE 336 HD13 0.17 0.01 -0.00 -0.04 0.88 1.01 1qiuB1 ASN 337 H 0.03 0.90 0.24 -0.55 8.53 9.15 1qiuB1 ASN 337 HA 0.09 0.05 0.50 -0.75 4.76 4.64 1qiuB1 ASN 337 HB2 0.02 -0.05 -0.21 -0.04 2.88 2.60 1qiuB1 ASN 337 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 1qiuB1 ASN 337 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.91 1qiuB1 ASN 337 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 1qiuB1 ALA 338 H 0.11 0.24 0.08 -0.55 8.40 8.29 1qiuB1 ALA 338 HA -0.07 0.01 0.38 -0.75 4.34 3.91 1qiuB1 ALA 338 HB3 -0.41 0.01 -0.08 -0.04 1.41 0.89 1qiuB1 GLY 339 H -0.06 0.09 0.08 -0.55 8.43 8.00 1qiuB1 GLY 339 HA2 -0.03 0.20 0.83 -0.51 4.01 4.50 1qiuB1 GLY 339 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.82 1qiuB1 LYS 340 H -0.02 0.11 0.14 -0.55 8.42 8.09 1qiuB1 LYS 340 HA -0.03 0.03 0.45 -0.75 4.32 4.01 1qiuB1 LYS 340 HB2 -0.02 0.00 0.15 -0.04 1.87 1.97 1qiuB1 LYS 340 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 1qiuB1 LYS 340 HG2 -0.02 0.02 0.07 -0.04 1.46 1.50 1qiuB1 LYS 340 HG3 -0.02 -0.03 0.12 -0.04 1.46 1.49 1qiuB1 LYS 340 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1qiuB1 LYS 340 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 1qiuB1 LYS 340 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1qiuB1 LYS 340 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1qiuB1 GLY 341 H -0.03 0.15 0.23 -0.55 8.43 8.23 1qiuB1 GLY 341 HA2 -0.02 0.12 0.43 -0.51 4.01 4.03 1qiuB1 GLY 341 HA3 -0.02 0.11 0.62 -0.51 4.01 4.21 1qiuB1 LEU 342 H -0.07 0.48 -0.06 -0.55 8.37 8.18 1qiuB1 LEU 342 HA -0.07 0.15 1.10 -0.75 4.35 4.77 1qiuB1 LEU 342 HB2 -0.12 -0.01 -0.06 -0.04 1.64 1.41 1qiuB1 LEU 342 HB3 -0.16 0.01 0.02 -0.04 1.64 1.47 1qiuB1 LEU 342 HG -0.04 0.00 -0.51 -0.04 1.64 1.05 1qiuB1 LEU 342 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.71 1qiuB1 LEU 342 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 1qiuB1 GLU 343 H -0.18 0.81 0.37 -0.55 8.60 9.05 1qiuB1 GLU 343 HA -0.45 0.09 0.43 -0.75 4.29 3.61 1qiuB1 GLU 343 HB2 -0.10 -0.04 0.11 -0.04 2.09 2.02 1qiuB1 GLU 343 HB3 -0.10 0.10 -0.30 -0.04 1.99 1.65 1qiuB1 GLU 343 HG2 -0.04 0.03 -0.48 -0.04 2.34 1.82 1qiuB1 GLU 343 HG3 -0.03 -0.02 -0.53 -0.04 2.34 1.72 1qiuB1 PHE 344 H -0.08 0.19 0.12 -0.55 8.34 8.01 1qiuB1 PHE 344 HA -0.00 0.24 1.10 -0.75 4.62 5.20 1qiuB1 PHE 344 HB2 0.00 -0.04 0.08 -0.04 3.15 3.15 1qiuB1 PHE 344 HB3 -0.00 0.11 -0.13 -0.04 3.06 2.99 1qiuB1 PHE 344 HD2 -0.00 0.04 -0.09 -0.04 7.28 7.19 1qiuB1 PHE 344 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1qiuB1 PHE 344 HZ -0.01 0.31 0.08 -0.04 7.32 7.65 1qiuB1 ASP 345 H 0.12 0.49 0.11 -0.55 8.40 8.58 1qiuB1 ASP 345 HA 0.05 0.02 0.37 -0.75 4.63 4.31 1qiuB1 ASP 345 HB2 0.02 0.07 0.04 -0.04 2.71 2.80 1qiuB1 ASP 345 HB3 0.03 -0.01 0.23 -0.04 2.70 2.92 1qiuB1 THR 346 H 0.05 0.25 0.25 -0.55 8.28 8.29 1qiuB1 THR 346 HA 0.04 0.13 0.77 -0.75 4.39 4.57 1qiuB1 THR 346 HB 0.03 -0.01 0.21 -0.04 4.32 4.51 1qiuB1 THR 346 HG23 0.08 0.11 -0.03 -0.04 1.22 1.33 1qiuB1 ASN 347 H 0.02 -0.00 -0.44 -0.55 8.53 7.56 1qiuB1 ASN 347 HA 0.01 0.26 0.82 -0.75 4.76 5.10 1qiuB1 ASN 347 HB2 0.01 -0.05 -0.06 -0.04 2.88 2.74 1qiuB1 ASN 347 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 1qiuB1 ASN 347 HD21 0.03 0.03 -0.09 -0.04 7.03 6.96 1qiuB1 ASN 347 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.62 1qiuB1 THR 348 H 0.01 0.04 0.00 -0.55 8.28 7.78 1qiuB1 THR 348 HA -0.00 0.09 0.38 -0.75 4.39 4.11 1qiuB1 THR 348 HB -0.00 -0.07 0.20 -0.04 4.32 4.40 1qiuB1 THR 348 HG23 -0.00 0.02 0.13 -0.04 1.22 1.33 1qiuB1 SER 349 H -0.00 0.13 0.20 -0.55 8.46 8.23 1qiuB1 SER 349 HA -0.00 0.16 0.44 -0.75 4.49 4.33 1qiuB1 SER 349 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 1qiuB1 SER 349 HB3 -0.00 0.04 0.11 -0.04 3.93 4.03 1qiuB1 GLU 350 H -0.00 -0.05 -0.30 -0.55 8.60 7.70 1qiuB1 GLU 350 HA -0.00 0.22 0.69 -0.75 4.29 4.44 1qiuB1 GLU 350 HB2 -0.01 0.14 0.04 -0.04 2.09 2.23 1qiuB1 GLU 350 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1qiuB1 GLU 350 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.26 1qiuB1 GLU 350 HG3 -0.01 -0.12 0.03 -0.04 2.34 2.20 1qiuB1 SER 351 H 0.00 0.20 -0.44 -0.55 8.46 7.68 1qiuB1 SER 351 HA -0.00 -0.17 0.26 -0.75 4.49 3.81 1qiuB1 SER 351 HB2 0.01 0.02 -0.07 -0.04 3.95 3.86 1qiuB1 SER 351 HB3 0.01 -0.11 -0.09 -0.04 3.93 3.69 1qiuB1 PRO 352 HA 0.00 0.00 0.23 -0.51 4.44 4.16 1qiuB1 PRO 352 HB2 0.00 0.03 0.13 -0.04 2.28 2.40 1qiuB1 PRO 352 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 1qiuB1 PRO 352 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 1qiuB1 PRO 352 HG3 0.01 0.07 -0.03 -0.04 2.03 2.03 1qiuB1 PRO 352 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 1qiuB1 PRO 352 HD3 0.00 0.23 0.24 -0.04 3.65 4.08 1qiuB1 ASP 353 H -0.01 0.26 0.10 -0.55 8.40 8.20 1qiuB1 ASP 353 HA -0.03 0.21 0.94 -0.75 4.63 5.01 1qiuB1 ASP 353 HB2 -0.01 0.12 0.07 -0.04 2.71 2.85 1qiuB1 ASP 353 HB3 -0.02 -0.01 -0.05 -0.04 2.70 2.58 1qiuB1 ILE 354 H -0.02 0.33 -0.15 -0.55 8.25 7.86 1qiuB1 ILE 354 HA -0.04 0.24 0.84 -0.75 4.18 4.46 1qiuB1 ILE 354 HB -0.01 -0.08 0.11 -0.04 1.89 1.86 1qiuB1 ILE 354 HG12 -0.02 0.08 -0.14 -0.04 1.49 1.36 1qiuB1 ILE 354 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.09 1qiuB1 ILE 354 HG23 -0.02 0.00 -0.05 -0.04 0.93 0.82 1qiuB1 ILE 354 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 1qiuB1 ASN 355 H -0.06 0.32 -0.33 -0.55 8.53 7.90 1qiuB1 ASN 355 HA 0.01 0.18 0.69 -0.75 4.76 4.88 1qiuB1 ASN 355 HB2 -0.08 -0.02 -0.03 -0.04 2.88 2.71 1qiuB1 ASN 355 HB3 0.07 0.04 -0.37 -0.04 2.79 2.49 1qiuB1 ASN 355 HD21 -0.02 0.19 -0.20 -0.04 7.03 6.96 1qiuB1 ASN 355 HD22 -0.07 -0.00 -0.12 -0.04 7.74 7.51 1qiuB1 PRO 356 HA 0.03 0.08 0.47 -0.51 4.44 4.51 1qiuB1 PRO 356 HB2 0.02 0.10 0.06 -0.04 2.28 2.42 1qiuB1 PRO 356 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1qiuB1 PRO 356 HG2 0.03 -0.07 0.02 -0.04 2.03 1.97 1qiuB1 PRO 356 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1qiuB1 PRO 356 HD2 0.03 0.27 0.38 -0.04 3.68 4.31 1qiuB1 PRO 356 HD3 0.01 0.24 0.29 -0.04 3.65 4.14 1qiuB1 ILE 357 H 0.10 0.12 0.19 -0.55 8.25 8.10 1qiuB1 ILE 357 HA 0.30 0.19 0.95 -0.75 4.18 4.86 1qiuB1 ILE 357 HB 0.31 -0.01 0.08 -0.04 1.89 2.23 1qiuB1 ILE 357 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.34 1qiuB1 ILE 357 HG13 -0.15 0.08 0.05 -0.04 1.21 1.15 1qiuB1 ILE 357 HG23 0.06 -0.01 0.03 -0.04 0.93 0.97 1qiuB1 ILE 357 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 1qiuB1 LYS 358 H -0.02 0.86 0.43 -0.55 8.42 9.13 1qiuB1 LYS 358 HA -0.00 0.16 0.81 -0.75 4.32 4.53 1qiuB1 LYS 358 HB2 -0.03 0.00 0.10 -0.04 1.87 1.91 1qiuB1 LYS 358 HB3 -0.02 -0.00 -0.21 -0.04 1.79 1.52 1qiuB1 LYS 358 HG2 0.01 -0.11 -0.15 -0.04 1.46 1.17 1qiuB1 LYS 358 HG3 0.00 0.01 -0.26 -0.04 1.46 1.17 1qiuB1 LYS 358 HD2 0.07 0.37 -0.46 -0.04 1.69 1.63 1qiuB1 LYS 358 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.59 1qiuB1 LYS 358 HE2 0.04 -0.08 -0.13 -0.04 2.99 2.78 1qiuB1 LYS 358 HE3 0.03 -0.07 -0.28 -0.04 2.99 2.63 1qiuB1 THR 359 H 0.06 0.12 0.14 -0.55 8.28 8.05 1qiuB1 THR 359 HA 0.01 0.23 0.76 -0.75 4.39 4.64 1qiuB1 THR 359 HB 0.05 0.07 -0.07 -0.04 4.32 4.33 1qiuB1 THR 359 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 1qiuB1 LYS 360 H -0.01 0.61 -0.32 -0.55 8.42 8.14 1qiuB1 LYS 360 HA 0.02 0.07 0.47 -0.75 4.32 4.13 1qiuB1 LYS 360 HB2 -0.04 0.04 -0.39 -0.04 1.87 1.44 1qiuB1 LYS 360 HB3 -0.03 -0.14 -0.02 -0.04 1.79 1.57 1qiuB1 LYS 360 HG2 -0.01 0.05 -0.19 -0.04 1.46 1.26 1qiuB1 LYS 360 HG3 -0.02 0.00 -0.12 -0.04 1.46 1.28 1qiuB1 LYS 360 HD2 -0.04 0.08 -0.05 -0.04 1.69 1.64 1qiuB1 LYS 360 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 1qiuB1 LYS 360 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1qiuB1 LYS 360 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1qiuB1 ILE 361 H 0.02 0.20 0.08 -0.55 8.25 8.00 1qiuB1 ILE 361 HA -0.06 0.15 0.85 -0.75 4.18 4.37 1qiuB1 ILE 361 HB -0.18 0.00 -0.02 -0.04 1.89 1.64 1qiuB1 ILE 361 HG12 -0.04 0.08 -0.34 -0.04 1.49 1.15 1qiuB1 ILE 361 HG13 -0.56 -0.01 -0.19 -0.04 1.21 0.41 1qiuB1 ILE 361 HG23 -0.19 0.02 -0.22 -0.04 0.93 0.49 1qiuB1 ILE 361 HD13 -0.07 0.03 -0.24 -0.04 0.88 0.55 1qiuB1 GLY 362 H -0.06 0.10 0.03 -0.55 8.43 7.95 1qiuB1 GLY 362 HA2 -0.03 0.21 0.82 -0.51 4.01 4.50 1qiuB1 GLY 362 HA3 -0.03 -0.03 0.36 -0.51 4.01 3.80 1qiuB1 SER 363 H -0.03 0.12 0.16 -0.55 8.46 8.16 1qiuB1 SER 363 HA -0.03 0.14 0.67 -0.75 4.49 4.50 1qiuB1 SER 363 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 1qiuB1 SER 363 HB3 -0.03 0.03 0.07 -0.04 3.93 3.96 1qiuB1 GLY 364 H -0.03 0.19 0.19 -0.55 8.43 8.23 1qiuB1 GLY 364 HA2 -0.03 0.10 0.40 -0.51 4.01 3.98 1qiuB1 GLY 364 HA3 -0.03 0.15 0.65 -0.51 4.01 4.26 1qiuB1 ILE 365 H -0.06 0.29 -0.39 -0.55 8.25 7.55 1qiuB1 ILE 365 HA -0.05 0.20 1.07 -0.75 4.18 4.65 1qiuB1 ILE 365 HB -0.11 -0.05 -0.08 -0.04 1.89 1.61 1qiuB1 ILE 365 HG12 -0.04 0.04 -0.24 -0.04 1.49 1.21 1qiuB1 ILE 365 HG13 -0.04 -0.03 -0.48 -0.04 1.21 0.62 1qiuB1 ILE 365 HG23 -0.15 0.01 -0.13 -0.04 0.93 0.63 1qiuB1 ILE 365 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.69 1qiuB1 ASP 366 H -0.10 0.84 0.38 -0.55 8.40 8.97 1qiuB1 ASP 366 HA -0.21 0.14 0.69 -0.75 4.63 4.50 1qiuB1 ASP 366 HB2 -0.02 -0.06 -0.24 -0.04 2.71 2.35 1qiuB1 ASP 366 HB3 -0.01 0.04 -0.14 -0.04 2.70 2.56 1qiuB1 TYR 367 H 0.02 0.15 0.13 -0.55 8.29 8.04 1qiuB1 TYR 367 HA -0.00 0.30 1.03 -0.75 4.56 5.13 1qiuB1 TYR 367 HB2 0.00 -0.06 0.10 -0.04 3.06 3.07 1qiuB1 TYR 367 HB3 -0.00 0.12 -0.05 -0.04 2.98 3.01 1qiuB1 TYR 367 HD2 -0.00 0.07 -0.14 -0.04 7.15 7.03 1qiuB1 TYR 367 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.72 1qiuB1 ASN 368 H 0.14 1.13 0.23 -0.55 8.53 9.48 1qiuB1 ASN 368 HA 0.04 0.10 0.40 -0.75 4.76 4.55 1qiuB1 ASN 368 HB2 0.04 0.20 0.04 -0.04 2.88 3.12 1qiuB1 ASN 368 HB3 0.02 -0.34 0.01 -0.04 2.79 2.45 1qiuB1 ASN 368 HD21 -0.04 0.07 -0.01 -0.04 7.03 7.00 1qiuB1 ASN 368 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1qiuB1 GLU 369 H 0.02 0.16 0.18 -0.55 8.60 8.42 1qiuB1 GLU 369 HA 0.02 0.18 0.48 -0.75 4.29 4.22 1qiuB1 GLU 369 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 1qiuB1 GLU 369 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 1qiuB1 GLU 369 HG2 0.02 -0.04 0.10 -0.04 2.34 2.38 1qiuB1 GLU 369 HG3 0.01 0.02 0.05 -0.04 2.34 2.39 1qiuB1 ASN 370 H 0.01 -0.00 -0.08 -0.55 8.53 7.91 1qiuB1 ASN 370 HA -0.01 0.14 0.39 -0.75 4.76 4.53 1qiuB1 ASN 370 HB2 -0.00 0.00 0.09 -0.04 2.88 2.93 1qiuB1 ASN 370 HB3 -0.00 -0.11 -0.00 -0.04 2.79 2.64 1qiuB1 ASN 370 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1qiuB1 ASN 370 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.64 1qiuB1 GLY 371 H 0.02 0.20 -1.14 -0.55 8.43 6.96 1qiuB1 GLY 371 HA2 -0.05 0.12 0.20 -0.51 4.01 3.77 1qiuB1 GLY 371 HA3 -0.05 0.14 0.58 -0.51 4.01 4.17 1qiuB1 ALA 372 H 0.03 -0.12 -0.28 -0.55 8.40 7.48 1qiuB1 ALA 372 HA 0.06 0.16 0.48 -0.75 4.34 4.28 1qiuB1 ALA 372 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1qiuB1 MET 373 H 0.06 0.14 0.18 -0.55 8.47 8.31 1qiuB1 MET 373 HA 0.05 0.28 0.91 -0.75 4.52 5.01 1qiuB1 MET 373 HB2 0.03 -0.04 0.15 -0.04 2.15 2.25 1qiuB1 MET 373 HB3 -0.03 0.01 -0.05 -0.04 2.03 1.93 1qiuB1 MET 373 HG2 -0.04 0.05 -0.07 -0.04 2.63 2.53 1qiuB1 MET 373 HG3 0.21 -0.00 -0.02 -0.04 2.56 2.70 1qiuB1 MET 373 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10 1qiuB1 ILE 374 H -0.04 0.86 0.38 -0.55 8.25 8.90 1qiuB1 ILE 374 HA -0.02 0.15 0.83 -0.75 4.18 4.38 1qiuB1 ILE 374 HB -0.02 0.06 -0.00 -0.04 1.89 1.89 1qiuB1 ILE 374 HG12 0.01 0.05 -0.27 -0.04 1.49 1.25 1qiuB1 ILE 374 HG13 0.03 -0.04 -0.32 -0.04 1.21 0.85 1qiuB1 ILE 374 HG23 -0.08 -0.02 -0.30 -0.04 0.93 0.49 1qiuB1 ILE 374 HD13 0.03 -0.00 -0.20 -0.04 0.88 0.66 1qiuB1 THR 375 H 0.11 0.13 0.14 -0.55 8.28 8.11 1qiuB1 THR 375 HA 0.03 0.22 0.73 -0.75 4.39 4.61 1qiuB1 THR 375 HB 0.05 0.07 0.00 -0.04 4.32 4.40 1qiuB1 THR 375 HG23 0.05 -0.00 0.04 -0.04 1.22 1.26 1qiuB1 LYS 376 H -0.00 0.65 -0.06 -0.55 8.42 8.46 1qiuB1 LYS 376 HA 0.04 0.07 0.49 -0.75 4.32 4.16 1qiuB1 LYS 376 HB2 -0.02 0.01 -0.32 -0.04 1.87 1.50 1qiuB1 LYS 376 HB3 -0.02 -0.13 -0.03 -0.04 1.79 1.56 1qiuB1 LYS 376 HG2 -0.02 0.01 -0.25 -0.04 1.46 1.16 1qiuB1 LYS 376 HG3 0.00 0.02 -0.11 -0.04 1.46 1.34 1qiuB1 LYS 376 HD2 -0.02 0.05 -0.11 -0.04 1.69 1.57 1qiuB1 LYS 376 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.48 1qiuB1 LYS 376 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1qiuB1 LYS 376 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 1qiuB1 LEU 377 H -0.03 0.21 0.12 -0.55 8.37 8.12 1qiuB1 LEU 377 HA -0.11 0.06 0.58 -0.75 4.35 4.13 1qiuB1 LEU 377 HB2 -0.29 -0.01 0.03 -0.04 1.64 1.33 1qiuB1 LEU 377 HB3 -0.26 0.07 -0.16 -0.04 1.64 1.24 1qiuB1 LEU 377 HG -0.37 0.15 -0.11 -0.04 1.64 1.27 1qiuB1 LEU 377 HD13 -1.30 -0.01 -0.20 -0.04 0.93 -0.62 1qiuB1 LEU 377 HD23 -0.18 -0.01 -0.18 -0.04 0.89 0.48 1qiuB1 GLY 378 H -0.10 0.10 0.07 -0.55 8.43 7.95 1qiuB1 GLY 378 HA2 -0.08 0.21 0.82 -0.51 4.01 4.45 1qiuB1 GLY 378 HA3 -0.08 -0.01 0.35 -0.51 4.01 3.76 1qiuB1 ALA 379 H -0.10 0.11 0.14 -0.55 8.40 8.00 1qiuB1 ALA 379 HA -0.13 0.02 0.44 -0.75 4.34 3.93 1qiuB1 ALA 379 HB3 -0.14 0.01 0.08 -0.04 1.41 1.32 1qiuB1 GLY 380 H -0.12 0.11 0.19 -0.55 8.43 8.07 1qiuB1 GLY 380 HA2 -0.11 -0.06 0.35 -0.51 4.01 3.68 1qiuB1 GLY 380 HA3 -0.10 0.16 0.62 -0.51 4.01 4.17 1qiuB1 LEU 381 H -0.12 0.43 -0.19 -0.55 8.37 7.94 1qiuB1 LEU 381 HA -0.12 0.25 1.16 -0.75 4.35 4.89 1qiuB1 LEU 381 HB2 -0.16 -0.07 -0.04 -0.04 1.64 1.33 1qiuB1 LEU 381 HB3 -0.18 -0.00 0.05 -0.04 1.64 1.46 1qiuB1 LEU 381 HG -0.10 -0.02 -0.36 -0.04 1.64 1.12 1qiuB1 LEU 381 HD13 -0.09 -0.03 -0.08 -0.04 0.93 0.68 1qiuB1 LEU 381 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.65 1qiuB1 SER 382 H -0.19 0.61 0.38 -0.55 8.46 8.71 1qiuB1 SER 382 HA -0.36 0.02 0.49 -0.75 4.49 3.89 1qiuB1 SER 382 HB2 -0.08 -0.10 0.14 -0.04 3.95 3.86 1qiuB1 SER 382 HB3 -0.11 0.14 -0.10 -0.04 3.93 3.82 1qiuB1 PHE 383 H -0.09 0.12 0.17 -0.55 8.34 7.99 1qiuB1 PHE 383 HA -0.02 0.37 0.78 -0.75 4.62 5.00 1qiuB1 PHE 383 HB2 -0.01 -0.05 0.08 -0.04 3.15 3.12 1qiuB1 PHE 383 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.04 1qiuB1 PHE 383 HD2 -0.01 0.06 -0.16 -0.04 7.28 7.13 1qiuB1 PHE 383 HE2 -0.02 -0.04 -0.01 -0.04 7.38 7.28 1qiuB1 PHE 383 HZ -0.02 0.26 0.07 -0.04 7.32 7.58 1qiuB1 ASP 384 H 0.13 0.36 0.09 -0.55 8.40 8.43 1qiuB1 ASP 384 HA 0.05 0.22 0.75 -0.75 4.63 4.90 1qiuB1 ASP 384 HB2 0.02 -0.11 0.15 -0.04 2.71 2.72 1qiuB1 ASP 384 HB3 0.02 0.10 -0.05 -0.04 2.70 2.74 1qiuB1 ASN 385 H 0.02 0.15 0.11 -0.55 8.53 8.27 1qiuB1 ASN 385 HA 0.02 0.12 0.39 -0.75 4.76 4.53 1qiuB1 ASN 385 HB2 0.01 0.06 0.03 -0.04 2.88 2.94 1qiuB1 ASN 385 HB3 0.01 0.06 0.12 -0.04 2.79 2.94 1qiuB1 ASN 385 HD21 0.01 0.06 0.05 -0.04 7.03 7.11 1qiuB1 ASN 385 HD22 0.01 0.05 0.06 -0.04 7.74 7.81 1qiuB1 SER 386 H 0.01 0.08 -0.04 -0.55 8.46 7.97 1qiuB1 SER 386 HA -0.00 0.12 0.34 -0.75 4.49 4.20 1qiuB1 SER 386 HB2 0.00 0.06 0.15 -0.04 3.95 4.13 1qiuB1 SER 386 HB3 0.00 0.01 0.11 -0.04 3.93 4.02 1qiuB1 GLY 387 H 0.02 0.49 -1.14 -0.55 8.43 7.26 1qiuB1 GLY 387 HA2 -0.02 0.08 0.28 -0.51 4.01 3.84 1qiuB1 GLY 387 HA3 -0.07 0.05 0.41 -0.51 4.01 3.89 1qiuB1 ALA 388 H 0.06 -0.10 -0.54 -0.55 8.40 7.27 1qiuB1 ALA 388 HA 0.09 0.14 0.50 -0.75 4.34 4.31 1qiuB1 ALA 388 HB3 0.04 0.00 -0.02 -0.04 1.41 1.39 1qiuB1 ILE 389 H 0.08 0.12 0.15 -0.55 8.25 8.05 1qiuB1 ILE 389 HA -0.02 0.17 0.60 -0.75 4.18 4.18 1qiuB1 ILE 389 HB 0.00 -0.04 0.15 -0.04 1.89 1.97 1qiuB1 ILE 389 HG12 0.03 0.04 -0.04 -0.04 1.49 1.48 1qiuB1 ILE 389 HG13 0.15 -0.03 0.06 -0.04 1.21 1.35 1qiuB1 ILE 389 HG23 -0.10 -0.00 -0.14 -0.04 0.93 0.64 1qiuB1 ILE 389 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.86 1qiuB1 THR 390 H -0.08 0.96 0.45 -0.55 8.28 9.06 1qiuB1 THR 390 HA -0.03 0.17 0.99 -0.75 4.39 4.76 1qiuB1 THR 390 HB -0.03 0.02 0.05 -0.04 4.32 4.32 1qiuB1 THR 390 HG23 0.00 -0.02 -0.25 -0.04 1.22 0.91 1qiuB1 ILE 391 H -0.04 0.10 0.17 -0.55 8.25 7.93 1qiuB1 ILE 391 HA -0.08 0.23 0.81 -0.75 4.18 4.39 1qiuB1 ILE 391 HB -0.05 -0.05 0.16 -0.04 1.89 1.91 1qiuB1 ILE 391 HG12 -0.06 0.07 0.00 -0.04 1.49 1.45 1qiuB1 ILE 391 HG13 -0.05 -0.07 0.01 -0.04 1.21 1.06 1qiuB1 ILE 391 HG23 -0.06 0.02 -0.02 -0.04 0.93 0.83 1qiuB1 ILE 391 HD13 -0.05 -0.00 0.02 -0.04 0.88 0.81 1qiuB1 GLY 392 H -0.08 0.66 0.19 -0.55 8.43 8.64 1qiuB1 GLY 392 HA2 -0.07 -0.04 0.31 -0.51 4.01 3.70 1qiuB1 GLY 392 HA3 -0.05 0.18 0.78 -0.51 4.01 4.41 1qiuB1 ASN 393 H -0.07 0.25 0.05 -0.55 8.53 8.21 1qiuB1 ASN 393 HA -0.07 0.15 0.66 -0.75 4.76 4.75 1qiuB1 ASN 393 HB2 -0.10 -0.16 0.02 -0.04 2.88 2.60 1qiuB1 ASN 393 HB3 -0.09 0.13 -0.22 -0.04 2.79 2.57 1qiuB1 ASN 393 HD21 -0.09 0.14 0.07 -0.04 7.03 7.11 1qiuB1 ASN 393 HD22 -0.07 -0.19 0.06 -0.04 7.74 7.50 1qiuB1 LYS 394 H -0.04 0.15 0.02 -0.55 8.42 8.00 1qiuB1 LYS 394 HA -0.03 0.23 0.81 -0.75 4.32 4.57 1qiuB1 LYS 394 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1qiuB1 LYS 394 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 1qiuB1 LYS 394 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.42 1qiuB1 LYS 394 HG3 -0.01 0.00 -0.11 -0.04 1.46 1.29 1qiuB1 LYS 394 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1qiuB1 LYS 394 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1qiuB1 LYS 394 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 1qiuB1 LYS 394 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1qiuB1 ASN 395 H -0.01 0.14 0.08 -0.55 8.53 8.19 1qiuB1 ASN 395 HA 0.01 0.07 0.33 -0.75 4.76 4.42 1qiuB1 ASN 395 HB2 0.00 0.02 0.08 -0.04 2.88 2.95 1qiuB1 ASN 395 HB3 0.01 0.05 0.18 -0.04 2.79 2.99 1qiuB1 ASN 395 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1qiuB1 ASN 395 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 1qiuB1 ASP 396 H -0.05 0.11 -1.05 -0.55 8.40 6.87 1qiuB1 ASP 396 HA -0.04 0.20 0.41 -0.75 4.63 4.45 1qiuB1 ASP 396 HB2 -0.02 0.29 0.19 -0.04 2.71 3.13 1qiuB1 ASP 396 HB3 -0.04 -0.08 -0.08 -0.04 2.70 2.45 1qiuB1 ASP 397 H -0.11 0.80 0.10 -0.55 8.40 8.64 1qiuB1 ASP 397 HA -0.14 0.06 0.93 -0.75 4.63 4.72 1qiuB1 ASP 397 HB2 -0.15 0.19 -0.10 -0.04 2.71 2.62 1qiuB1 ASP 397 HB3 -0.23 0.04 0.17 -0.04 2.70 2.63 1qiuB1 LYS 398 H -0.22 0.19 0.08 -0.55 8.42 7.91 1qiuB1 LYS 398 HA -0.67 0.19 0.75 -0.75 4.32 3.84 1qiuB1 LYS 398 HB2 -0.35 -0.04 0.14 -0.04 1.87 1.57 1qiuB1 LYS 398 HB3 -0.78 0.04 0.24 -0.04 1.79 1.25 1qiuB1 LYS 398 HG2 -1.11 0.03 0.08 -0.04 1.46 0.41 1qiuB1 LYS 398 HG3 -0.36 -0.02 -0.08 -0.04 1.46 0.96 1qiuB1 LYS 398 HD2 -0.22 -0.02 0.02 -0.04 1.69 1.43 1qiuB1 LYS 398 HD3 -0.29 0.01 0.05 -0.04 1.68 1.40 1qiuB1 LYS 398 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1qiuB1 LYS 398 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 1qiuB1 LEU 399 H -0.13 0.07 -0.55 -0.55 8.37 7.21 1qiuB1 LEU 399 HA 0.04 0.20 0.81 -0.75 4.35 4.65 1qiuB1 LEU 399 HB2 -0.11 -0.04 0.06 -0.04 1.64 1.51 1qiuB1 LEU 399 HB3 -0.10 0.09 0.25 -0.04 1.64 1.83 1qiuB1 LEU 399 HG -0.13 -0.15 -0.22 -0.04 1.64 1.10 1qiuB1 LEU 399 HD13 -0.12 0.03 -0.02 -0.04 0.93 0.79 1qiuB1 LEU 399 HD23 -0.16 0.05 0.03 -0.04 0.89 0.77 1qiuB1 THR 400 H 0.01 0.24 -0.14 -0.55 8.28 7.85 1qiuB1 THR 400 HA 0.06 0.36 0.91 -0.75 4.39 4.97 1qiuB1 THR 400 HB -0.42 -0.04 0.18 -0.04 4.32 4.01 1qiuB1 THR 400 HG23 -0.67 0.01 -0.17 -0.04 1.22 0.35 1qiuB1 LEU 401 H -0.24 0.68 0.26 -0.55 8.37 8.52 1qiuB1 LEU 401 HA -0.71 0.15 0.78 -0.75 4.35 3.82 1qiuB1 LEU 401 HB2 -1.62 -0.06 -0.09 -0.04 1.64 -0.17 1qiuB1 LEU 401 HB3 -1.01 -0.00 0.12 -0.04 1.64 0.71 1qiuB1 LEU 401 HG -1.90 0.03 -0.23 -0.04 1.64 -0.50 1qiuB1 LEU 401 HD13 -1.60 0.05 -0.24 -0.04 0.93 -0.90 1qiuB1 LEU 401 HD23 -0.74 -0.01 -0.09 -0.04 0.89 0.01 1qiuB1 TRP 402 H -0.22 0.62 0.24 -0.55 7.97 8.06 1qiuB1 TRP 402 HA -0.18 0.27 0.86 -0.75 4.62 4.83 1qiuB1 TRP 402 HB2 0.01 -0.01 0.23 -0.04 3.23 3.41 1qiuB1 TRP 402 HB3 -0.07 -0.05 -0.10 -0.04 3.23 2.97 1qiuB1 TRP 402 HD1 -0.12 0.18 -0.24 -0.04 7.22 7.00 1qiuB1 TRP 402 HE1 -0.03 0.23 -0.31 -0.04 10.20 10.05 1qiuB1 TRP 402 HE3 -0.01 -0.00 -0.11 -0.04 7.59 7.43 1qiuB1 TRP 402 HZ2 -0.02 0.05 -0.23 -0.04 7.44 7.20 1qiuB1 TRP 402 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.03 1qiuB1 TRP 402 HH2 -0.02 0.05 0.06 -0.04 7.19 7.25 1qiuB1 THR 403 H 0.20 0.23 0.23 -0.55 8.28 8.39 1qiuB1 THR 403 HA 0.32 0.45 0.96 -0.75 4.39 5.35 1qiuB1 THR 403 HB 0.14 0.02 0.25 -0.04 4.32 4.69 1qiuB1 THR 403 HG23 0.53 0.01 -0.04 -0.04 1.22 1.68 1qiuB1 THR 404 H -1.26 -0.08 -0.18 -0.55 8.28 6.22 1qiuB1 THR 404 HA -2.31 0.04 0.18 -0.75 4.39 1.55 1qiuB1 THR 404 HB -0.50 0.11 0.07 -0.04 4.32 3.95 1qiuB1 THR 404 HG23 -0.19 -0.00 -0.38 -0.04 1.22 0.61 1qiuB1 PRO 405 HA -0.35 0.05 0.37 -0.51 4.44 3.99 1qiuB1 PRO 405 HB2 -0.17 0.03 -0.01 -0.04 2.28 2.09 1qiuB1 PRO 405 HB3 -0.25 -0.02 0.07 -0.04 2.02 1.78 1qiuB1 PRO 405 HG2 -0.28 0.06 0.05 -0.04 2.03 1.81 1qiuB1 PRO 405 HG3 -0.20 -0.01 0.08 -0.04 2.03 1.86 1qiuB1 PRO 405 HD2 -0.78 0.33 0.14 -0.04 3.68 3.34 1qiuB1 PRO 405 HD3 -2.16 0.06 0.09 -0.04 3.65 1.59 1qiuB1 ASP 406 H -0.32 0.08 -0.42 -0.55 8.40 7.19 1qiuB1 ASP 406 HA -0.14 0.21 0.78 -0.75 4.63 4.73 1qiuB1 ASP 406 HB2 -0.10 0.01 0.07 -0.04 2.71 2.64 1qiuB1 ASP 406 HB3 -0.12 -0.03 -0.15 -0.04 2.70 2.35 1qiuB1 PRO 407 HA -0.15 -0.04 0.42 -0.51 4.44 4.17 1qiuB1 PRO 407 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 1qiuB1 PRO 407 HB3 -0.06 0.23 0.14 -0.04 2.02 2.28 1qiuB1 PRO 407 HG2 -0.05 -0.10 -0.20 -0.04 2.03 1.64 1qiuB1 PRO 407 HG3 -0.07 0.10 -0.31 -0.04 2.03 1.71 1qiuB1 PRO 407 HD2 -0.13 0.10 -0.20 -0.04 3.68 3.41 1qiuB1 PRO 407 HD3 -0.20 0.45 -0.21 -0.04 3.65 3.65 1qiuB1 SER 408 H -0.08 0.04 0.15 -0.55 8.46 8.02 1qiuB1 SER 408 HA -0.04 0.10 0.55 -0.75 4.49 4.35 1qiuB1 SER 408 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 1qiuB1 SER 408 HB3 -0.01 -0.00 0.17 -0.04 3.93 4.04 1qiuB1 PRO 409 HA 0.03 0.04 0.26 -0.51 4.44 4.25 1qiuB1 PRO 409 HB2 0.02 -0.03 0.16 -0.04 2.28 2.39 1qiuB1 PRO 409 HB3 0.02 0.11 0.04 -0.04 2.02 2.16 1qiuB1 PRO 409 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 1qiuB1 PRO 409 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1qiuB1 PRO 409 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1qiuB1 PRO 409 HD3 -0.00 0.12 0.19 -0.04 3.65 3.91 1qiuB1 ASN 410 H 0.06 0.31 0.51 -0.55 8.53 8.86 1qiuB1 ASN 410 HA 0.07 0.09 0.83 -0.75 4.76 5.00 1qiuB1 ASN 410 HB2 0.14 -0.09 0.23 -0.04 2.88 3.12 1qiuB1 ASN 410 HB3 0.10 0.15 -0.14 -0.04 2.79 2.86 1qiuB1 ASN 410 HD21 0.16 0.32 0.13 -0.04 7.03 7.60 1qiuB1 ASN 410 HD22 0.17 -0.02 0.08 -0.04 7.74 7.93 1qiuB1 CYS 411 H 0.03 0.30 0.40 -0.55 8.50 8.68 1qiuB1 CYS 411 HA -0.05 0.38 1.05 -0.75 4.58 5.21 1qiuB1 CYS 411 HB2 0.07 0.03 -0.22 -0.04 2.97 2.81 1qiuB1 CYS 411 HB3 0.04 -0.05 -0.13 -0.04 2.97 2.80 1qiuB1 ARG 412 H -0.14 0.62 0.28 -0.55 8.46 8.67 1qiuB1 ARG 412 HA -0.04 0.02 1.03 -0.75 4.34 4.59 1qiuB1 ARG 412 HB2 -0.05 -0.16 -0.09 -0.04 1.90 1.56 1qiuB1 ARG 412 HB3 -0.10 0.14 0.13 -0.04 1.80 1.93 1qiuB1 ARG 412 HG2 -0.03 0.10 -0.59 -0.04 1.67 1.11 1qiuB1 ARG 412 HG3 -0.03 -0.01 -0.68 -0.04 1.67 0.90 1qiuB1 ARG 412 HD2 -0.04 -0.12 -0.18 -0.04 3.22 2.84 1qiuB1 ARG 412 HD3 -0.04 0.06 -0.12 -0.04 3.22 3.08 1qiuB1 ILE 413 H -0.01 0.04 0.10 -0.55 8.25 7.83 1qiuB1 ILE 413 HA -0.02 0.28 0.91 -0.75 4.18 4.60 1qiuB1 ILE 413 HB 0.01 -0.08 0.11 -0.04 1.89 1.88 1qiuB1 ILE 413 HG12 -0.03 0.13 -0.12 -0.04 1.49 1.43 1qiuB1 ILE 413 HG13 -0.03 -0.11 -0.31 -0.04 1.21 0.71 1qiuB1 ILE 413 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.84 1qiuB1 ILE 413 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.61 1qiuB1 HIS 414 H 0.08 -0.10 0.20 -0.55 8.41 8.04 1qiuB1 HIS 414 HA 0.00 0.27 0.96 -0.75 4.63 5.11 1qiuB1 HIS 414 HB2 0.00 0.12 0.09 -0.04 3.26 3.43 1qiuB1 HIS 414 HB3 0.00 -0.10 0.20 -0.04 3.20 3.26 1qiuB1 HIS 414 HD2 0.00 0.01 0.09 -0.04 6.97 7.03 1qiuB1 HIS 414 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.63 1qiuB1 SER 415 H -0.02 0.03 0.23 -0.55 8.46 8.16 1qiuB1 SER 415 HA -0.16 0.21 0.85 -0.75 4.49 4.64 1qiuB1 SER 415 HB2 -0.12 0.02 0.10 -0.04 3.95 3.91 1qiuB1 SER 415 HB3 -0.31 0.05 -0.01 -0.04 3.93 3.63 1qiuB1 ASP 416 H -0.06 0.14 0.11 -0.55 8.40 8.04 1qiuB1 ASP 416 HA -0.03 0.00 0.33 -0.75 4.63 4.17 1qiuB1 ASP 416 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 1qiuB1 ASP 416 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 1qiuB1 ASN 417 H -0.01 0.12 0.07 -0.55 8.53 8.16 1qiuB1 ASN 417 HA 0.01 0.02 0.36 -0.75 4.76 4.39 1qiuB1 ASN 417 HB2 0.00 0.13 -0.03 -0.04 2.88 2.94 1qiuB1 ASN 417 HB3 0.02 0.02 0.18 -0.04 2.79 2.96 1qiuB1 ASN 417 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 1qiuB1 ASN 417 HD22 0.00 0.04 -0.17 -0.04 7.74 7.58 1qiuB1 ASP 418 H -0.00 0.21 0.06 -0.55 8.40 8.13 1qiuB1 ASP 418 HA 0.01 0.23 0.68 -0.75 4.63 4.79 1qiuB1 ASP 418 HB2 0.03 -0.10 0.17 -0.04 2.71 2.76 1qiuB1 ASP 418 HB3 0.00 0.14 -0.02 -0.04 2.70 2.78 1qiuB1 CYS 419 H 0.02 0.24 -0.09 -0.55 8.50 8.12 1qiuB1 CYS 419 HA 0.04 0.25 0.88 -0.75 4.58 5.00 1qiuB1 CYS 419 HB2 0.04 0.04 -0.28 -0.04 2.97 2.73 1qiuB1 CYS 419 HB3 0.02 -0.06 -0.28 -0.04 2.97 2.61 1qiuB1 LYS 420 H 0.05 0.84 0.24 -0.55 8.42 9.00 1qiuB1 LYS 420 HA 0.05 0.10 0.73 -0.75 4.32 4.45 1qiuB1 LYS 420 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1qiuB1 LYS 420 HB3 -0.00 0.16 -0.11 -0.04 1.79 1.80 1qiuB1 LYS 420 HG2 0.01 -0.04 -0.44 -0.04 1.46 0.95 1qiuB1 LYS 420 HG3 0.01 -0.06 -0.17 -0.04 1.46 1.19 1qiuB1 LYS 420 HD2 -0.02 -0.08 -0.08 -0.04 1.69 1.47 1qiuB1 LYS 420 HD3 -0.03 0.42 -0.04 -0.04 1.68 1.99 1qiuB1 LYS 420 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1qiuB1 LYS 420 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1qiuB1 PHE 421 H 0.18 0.16 -0.01 -0.55 8.34 8.12 1qiuB1 PHE 421 HA 0.00 0.13 0.85 -0.75 4.62 4.85 1qiuB1 PHE 421 HB2 -0.00 -0.09 -0.13 -0.04 3.15 2.88 1qiuB1 PHE 421 HB3 -0.01 0.03 0.01 -0.04 3.06 3.04 1qiuB1 PHE 421 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 1qiuB1 PHE 421 HE2 -0.14 -0.02 -0.18 -0.04 7.38 7.00 1qiuB1 PHE 421 HZ -0.96 -0.00 -0.18 -0.04 7.32 6.14 1qiuB1 THR 422 H -0.30 0.73 0.33 -0.55 8.28 8.50 1qiuB1 THR 422 HA -0.17 0.21 0.90 -0.75 4.39 4.57 1qiuB1 THR 422 HB -0.13 -0.05 0.08 -0.04 4.32 4.19 1qiuB1 THR 422 HG23 -0.10 0.02 -0.19 -0.04 1.22 0.90 1qiuB1 LEU 423 H -0.05 0.22 0.10 -0.55 8.37 8.09 1qiuB1 LEU 423 HA -0.05 0.30 0.89 -0.75 4.35 4.73 1qiuB1 LEU 423 HB2 -0.53 0.01 -0.21 -0.04 1.64 0.87 1qiuB1 LEU 423 HB3 0.14 -0.02 -0.05 -0.04 1.64 1.66 1qiuB1 LEU 423 HG 0.48 -0.01 -0.45 -0.04 1.64 1.63 1qiuB1 LEU 423 HD13 0.31 0.03 -0.10 -0.04 0.93 1.13 1qiuB1 LEU 423 HD23 0.42 -0.01 -0.18 -0.04 0.89 1.08 1qiuB1 VAL 424 H 0.15 0.54 0.28 -0.55 8.24 8.66 1qiuB1 VAL 424 HA 0.33 0.17 1.10 -0.75 4.13 4.98 1qiuB1 VAL 424 HB 0.17 -0.03 0.13 -0.04 2.12 2.34 1qiuB1 VAL 424 HG13 0.24 -0.00 -0.19 -0.04 0.97 0.97 1qiuB1 VAL 424 HG23 0.32 -0.01 -0.22 -0.04 0.95 0.99 1qiuB1 LEU 425 H 0.14 0.63 0.25 -0.55 8.37 8.85 1qiuB1 LEU 425 HA 0.12 0.21 0.92 -0.75 4.35 4.85 1qiuB1 LEU 425 HB2 0.13 -0.01 0.23 -0.04 1.64 1.95 1qiuB1 LEU 425 HB3 0.37 -0.00 -0.03 -0.04 1.64 1.95 1qiuB1 LEU 425 HG 0.54 0.01 -0.18 -0.04 1.64 1.96 1qiuB1 LEU 425 HD13 0.52 0.01 -0.10 -0.04 0.93 1.31 1qiuB1 LEU 425 HD23 0.40 0.02 -0.20 -0.04 0.89 1.07 1qiuB1 THR 426 H 0.00 0.79 0.30 -0.55 8.28 8.83 1qiuB1 THR 426 HA 0.07 0.22 1.17 -0.75 4.39 5.10 1qiuB1 THR 426 HB -0.04 0.02 0.15 -0.04 4.32 4.41 1qiuB1 THR 426 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.03 1qiuB1 LYS 427 H -0.09 0.49 0.23 -0.55 8.42 8.49 1qiuB1 LYS 427 HA -0.28 0.11 0.67 -0.75 4.32 4.06 1qiuB1 LYS 427 HB2 -0.86 -0.01 0.05 -0.04 1.87 1.01 1qiuB1 LYS 427 HB3 -0.32 -0.06 0.20 -0.04 1.79 1.57 1qiuB1 LYS 427 HG2 -0.25 -0.24 -0.08 -0.04 1.46 0.85 1qiuB1 LYS 427 HG3 -0.36 0.14 -0.00 -0.04 1.46 1.20 1qiuB1 LYS 427 HD2 -0.65 -0.01 -0.08 -0.04 1.69 0.90 1qiuB1 LYS 427 HD3 -0.32 -0.08 0.01 -0.04 1.68 1.25 1qiuB1 LYS 427 HE2 -0.20 -0.16 0.02 -0.04 2.99 2.61 1qiuB1 LYS 427 HE3 -0.18 -0.02 0.05 -0.04 2.99 2.79 1qiuB1 CYS 428 H -0.18 0.84 0.32 -0.55 8.50 8.93 1qiuB1 CYS 428 HA -0.11 0.13 0.86 -0.75 4.58 4.71 1qiuB1 CYS 428 HB2 -0.11 0.04 0.12 -0.04 2.97 2.98 1qiuB1 CYS 428 HB3 -0.08 -0.06 0.17 -0.04 2.97 2.96 1qiuB1 GLY 429 H -0.14 0.16 -0.15 -0.55 8.43 7.75 1qiuB1 GLY 429 HA2 -0.10 0.04 0.33 -0.51 4.01 3.77 1qiuB1 GLY 429 HA3 -0.08 0.03 0.55 -0.51 4.01 4.00 1qiuB1 SER 430 H -0.07 0.16 0.26 -0.55 8.46 8.26 1qiuB1 SER 430 HA -0.06 0.14 0.50 -0.75 4.49 4.31 1qiuB1 SER 430 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 1qiuB1 SER 430 HB3 -0.04 0.01 0.13 -0.04 3.93 3.99 1qiuB1 GLN 431 H -0.10 0.29 -0.50 -0.55 8.47 7.60 1qiuB1 GLN 431 HA -0.10 0.23 1.10 -0.75 4.36 4.83 1qiuB1 GLN 431 HB2 -0.09 -0.01 -0.06 -0.04 2.15 1.95 1qiuB1 GLN 431 HB3 -0.12 0.03 -0.05 -0.04 2.02 1.84 1qiuB1 GLN 431 HG2 0.00 0.03 -0.28 -0.04 2.40 2.11 1qiuB1 GLN 431 HG3 -0.03 -0.10 -0.35 -0.04 2.39 1.87 1qiuB1 GLN 431 HE21 0.00 -0.00 -0.07 -0.04 6.97 6.86 1qiuB1 GLN 431 HE22 -0.01 -0.03 -0.08 -0.04 7.69 7.53 1qiuB1 VAL 432 H -0.47 0.57 0.27 -0.55 8.24 8.06 1qiuB1 VAL 432 HA -0.28 0.14 0.87 -0.75 4.13 4.10 1qiuB1 VAL 432 HB -1.43 -0.02 0.03 -0.04 2.12 0.65 1qiuB1 VAL 432 HG13 -0.10 -0.01 -0.31 -0.04 0.97 0.51 1qiuB1 VAL 432 HG23 -0.19 0.02 -0.16 -0.04 0.95 0.58 1qiuB1 LEU 433 H -0.16 0.79 0.36 -0.55 8.37 8.81 1qiuB1 LEU 433 HA -0.17 0.10 0.85 -0.75 4.35 4.38 1qiuB1 LEU 433 HB2 -0.10 -0.04 0.06 -0.04 1.64 1.52 1qiuB1 LEU 433 HB3 -0.09 0.01 0.18 -0.04 1.64 1.70 1qiuB1 LEU 433 HG -0.07 0.03 -0.20 -0.04 1.64 1.36 1qiuB1 LEU 433 HD13 -0.07 0.01 0.03 -0.04 0.93 0.86 1qiuB1 LEU 433 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1qiuB1 ALA 434 H -0.30 0.77 0.48 -0.55 8.40 8.81 1qiuB1 ALA 434 HA -0.09 0.39 1.21 -0.75 4.34 5.10 1qiuB1 ALA 434 HB3 -0.64 -0.03 -0.10 -0.04 1.41 0.60 1qiuB1 THR 435 H 0.05 0.40 0.34 -0.55 8.28 8.53 1qiuB1 THR 435 HA 0.15 0.39 0.94 -0.75 4.39 5.11 1qiuB1 THR 435 HB 0.05 0.01 -0.08 -0.04 4.32 4.26 1qiuB1 THR 435 HG23 0.09 -0.01 0.02 -0.04 1.22 1.28 1qiuB1 VAL 436 H 0.33 0.47 0.37 -0.55 8.24 8.86 1qiuB1 VAL 436 HA 0.02 0.35 1.05 -0.75 4.13 4.79 1qiuB1 VAL 436 HB 0.50 -0.02 -0.17 -0.04 2.12 2.38 1qiuB1 VAL 436 HG13 0.53 0.02 -0.10 -0.04 0.97 1.39 1qiuB1 VAL 436 HG23 -0.34 0.00 -0.03 -0.04 0.95 0.55 1qiuB1 ALA 437 H -0.12 0.54 0.26 -0.55 8.40 8.53 1qiuB1 ALA 437 HA 0.07 0.06 0.38 -0.75 4.34 4.10 1qiuB1 ALA 437 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.28 1qiuB1 ALA 438 H -0.15 0.14 0.15 -0.55 8.40 8.00 1qiuB1 ALA 438 HA 0.07 0.37 1.03 -0.75 4.34 5.06 1qiuB1 ALA 438 HB3 0.12 -0.02 -0.11 -0.04 1.41 1.36 1qiuB1 LEU 439 H 0.06 0.27 0.12 -0.55 8.37 8.27 1qiuB1 LEU 439 HA -0.08 0.27 0.87 -0.75 4.35 4.65 1qiuB1 LEU 439 HB2 -0.07 0.05 -0.08 -0.04 1.64 1.50 1qiuB1 LEU 439 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 1qiuB1 LEU 439 HG -0.01 0.14 -0.28 -0.04 1.64 1.45 1qiuB1 LEU 439 HD13 -0.03 -0.00 0.07 -0.04 0.93 0.92 1qiuB1 LEU 439 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1qiuB1 ALA 440 H 0.05 0.58 0.32 -0.55 8.40 8.80 1qiuB1 ALA 440 HA 0.06 0.21 0.84 -0.75 4.34 4.70 1qiuB1 ALA 440 HB3 0.09 -0.04 0.20 -0.04 1.41 1.62 1qiuB1 VAL 441 H 0.03 0.56 0.15 -0.55 8.24 8.44 1qiuB1 VAL 441 HA 0.01 0.17 0.83 -0.75 4.13 4.39 1qiuB1 VAL 441 HB 0.01 0.01 0.19 -0.04 2.12 2.28 1qiuB1 VAL 441 HG13 0.01 0.01 -0.28 -0.04 0.97 0.67 1qiuB1 VAL 441 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 1qiuB1 SER 442 H 0.03 -0.08 0.14 -0.55 8.46 8.00 1qiuB1 SER 442 HA 0.01 0.17 0.67 -0.75 4.49 4.59 1qiuB1 SER 442 HB2 0.02 -0.06 0.03 -0.04 3.95 3.91 1qiuB1 SER 442 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 1qiuB1 GLY 443 H 0.03 0.04 0.18 -0.55 8.43 8.14 1qiuB1 GLY 443 HA2 0.03 0.06 0.30 -0.51 4.01 3.88 1qiuB1 GLY 443 HA3 0.04 0.14 0.55 -0.51 4.01 4.23 1qiuB1 ASP 444 H 0.04 0.09 0.12 -0.55 8.40 8.10 1qiuB1 ASP 444 HA 0.04 0.17 0.70 -0.75 4.63 4.78 1qiuB1 ASP 444 HB2 0.04 0.05 -0.09 -0.04 2.71 2.67 1qiuB1 ASP 444 HB3 0.03 0.06 -0.12 -0.04 2.70 2.64 1qiuB1 LEU 445 H 0.05 0.61 0.15 -0.55 8.37 8.62 1qiuB1 LEU 445 HA 0.08 0.06 0.40 -0.75 4.35 4.13 1qiuB1 LEU 445 HB2 0.06 0.13 0.20 -0.04 1.64 1.99 1qiuB1 LEU 445 HB3 0.20 -0.05 0.01 -0.04 1.64 1.76 1qiuB1 LEU 445 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 1qiuB1 LEU 445 HD13 -0.38 -0.00 -0.08 -0.04 0.93 0.42 1qiuB1 LEU 445 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.84 1qiuB1 SER 446 H 0.07 0.48 0.05 -0.55 8.46 8.51 1qiuB1 SER 446 HA 0.08 -0.03 0.50 -0.75 4.49 4.29 1qiuB1 SER 446 HB2 0.06 0.01 0.20 -0.04 3.95 4.18 1qiuB1 SER 446 HB3 0.05 0.01 0.11 -0.04 3.93 4.05 1qiuB1 SER 447 H 0.05 0.13 -0.35 -0.55 8.46 7.75 1qiuB1 SER 447 HA 0.04 0.10 0.42 -0.75 4.49 4.30 1qiuB1 SER 447 HB2 0.08 0.04 0.13 -0.04 3.95 4.16 1qiuB1 SER 447 HB3 0.05 -0.08 0.08 -0.04 3.93 3.94 1qiuB1 MET 448 H 0.03 0.29 -0.66 -0.55 8.47 7.58 1qiuB1 MET 448 HA -0.02 0.16 0.87 -0.75 4.52 4.77 1qiuB1 MET 448 HB2 0.03 0.05 -0.02 -0.04 2.15 2.17 1qiuB1 MET 448 HB3 0.03 -0.07 0.10 -0.04 2.03 2.05 1qiuB1 MET 448 HG2 0.09 -0.04 -0.17 -0.04 2.63 2.47 1qiuB1 MET 448 HG3 0.06 0.15 -0.32 -0.04 2.56 2.40 1qiuB1 MET 448 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1qiuB1 THR 449 H -0.04 0.19 -0.08 -0.55 8.28 7.81 1qiuB1 THR 449 HA -0.09 0.35 1.20 -0.75 4.39 5.09 1qiuB1 THR 449 HB -0.01 -0.31 0.15 -0.04 4.32 4.11 1qiuB1 THR 449 HG23 0.15 0.06 -0.07 -0.04 1.22 1.32 1qiuB1 GLY 450 H -0.00 0.02 0.18 -0.55 8.43 8.08 1qiuB1 GLY 450 HA2 -0.02 -0.03 0.45 -0.51 4.01 3.91 1qiuB1 GLY 450 HA3 -0.05 0.27 0.76 -0.51 4.01 4.48 1qiuB1 THR 451 H -0.02 0.10 0.15 -0.55 8.28 7.96 1qiuB1 THR 451 HA -0.04 -0.03 0.29 -0.75 4.39 3.86 1qiuB1 THR 451 HB -0.04 -0.01 0.14 -0.04 4.32 4.38 1qiuB1 THR 451 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.95 1qiuB1 VAL 452 H -0.06 -0.22 -0.98 -0.55 8.24 6.43 1qiuB1 VAL 452 HA -0.12 0.20 0.52 -0.75 4.13 3.97 1qiuB1 VAL 452 HB -0.10 -0.30 0.11 -0.04 2.12 1.79 1qiuB1 VAL 452 HG13 -0.17 0.02 -0.08 -0.04 0.97 0.70 1qiuB1 VAL 452 HG23 -0.09 0.12 -0.19 -0.04 0.95 0.75 1qiuB1 ALA 453 H -0.17 0.02 0.06 -0.55 8.40 7.76 1qiuB1 ALA 453 HA -0.67 -0.00 0.22 -0.75 4.34 3.14 1qiuB1 ALA 453 HB3 -0.49 0.10 0.11 -0.04 1.41 1.09 1qiuB1 SER 454 H -0.50 0.14 0.05 -0.55 8.46 7.61 1qiuB1 SER 454 HA -0.84 0.25 0.61 -0.75 4.49 3.75 1qiuB1 SER 454 HB2 -0.17 0.02 -0.01 -0.04 3.95 3.76 1qiuB1 SER 454 HB3 -0.39 0.11 -0.22 -0.04 3.93 3.39 1qiuB1 VAL 455 H 0.15 0.57 0.31 -0.55 8.24 8.72 1qiuB1 VAL 455 HA 0.00 0.19 0.83 -0.75 4.13 4.40 1qiuB1 VAL 455 HB -0.16 -0.06 0.04 -0.04 2.12 1.90 1qiuB1 VAL 455 HG13 -0.19 0.00 -0.22 -0.04 0.97 0.52 1qiuB1 VAL 455 HG23 -0.19 -0.00 -0.18 -0.04 0.95 0.54 1qiuB1 SER 456 H 0.07 0.27 0.20 -0.55 8.46 8.45 1qiuB1 SER 456 HA 0.14 0.39 1.12 -0.75 4.49 5.39 1qiuB1 SER 456 HB2 0.06 0.00 0.02 -0.04 3.95 4.00 1qiuB1 SER 456 HB3 0.18 -0.00 -0.13 -0.04 3.93 3.94 1qiuB1 ILE 457 H 0.15 0.38 0.22 -0.55 8.25 8.44 1qiuB1 ILE 457 HA -0.19 0.17 0.85 -0.75 4.18 4.25 1qiuB1 ILE 457 HB 0.00 -0.00 0.10 -0.04 1.89 1.95 1qiuB1 ILE 457 HG12 -0.15 0.13 -0.10 -0.04 1.49 1.33 1qiuB1 ILE 457 HG13 0.14 -0.03 -0.52 -0.04 1.21 0.76 1qiuB1 ILE 457 HG23 -0.98 -0.01 -0.21 -0.04 0.93 -0.31 1qiuB1 ILE 457 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.50 1qiuB1 PHE 458 H -0.80 0.18 0.19 -0.55 8.34 7.36 1qiuB1 PHE 458 HA -0.05 0.30 1.32 -0.75 4.62 5.44 1qiuB1 PHE 458 HB2 -0.10 0.13 -0.04 -0.04 3.15 3.10 1qiuB1 PHE 458 HB3 -0.08 0.00 -0.04 -0.04 3.06 2.90 1qiuB1 PHE 458 HD2 -0.08 0.02 -0.15 -0.04 7.28 7.02 1qiuB1 PHE 458 HE2 -0.06 0.05 -0.18 -0.04 7.38 7.15 1qiuB1 PHE 458 HZ -0.05 0.03 -0.10 -0.04 7.32 7.16 1qiuB1 LEU 459 H 0.02 0.89 0.44 -0.55 8.37 9.17 1qiuB1 LEU 459 HA -0.35 0.07 0.96 -0.75 4.35 4.28 1qiuB1 LEU 459 HB2 -0.02 -0.01 0.17 -0.04 1.64 1.74 1qiuB1 LEU 459 HB3 -0.59 0.02 -0.02 -0.04 1.64 1.01 1qiuB1 LEU 459 HG 0.10 0.01 -0.20 -0.04 1.64 1.51 1qiuB1 LEU 459 HD13 0.09 0.01 -0.13 -0.04 0.93 0.85 1qiuB1 LEU 459 HD23 -0.32 0.03 -0.14 -0.04 0.89 0.42 1qiuB1 ARG 460 H -0.38 0.22 0.17 -0.55 8.46 7.93 1qiuB1 ARG 460 HA -0.13 0.22 1.04 -0.75 4.34 4.72 1qiuB1 ARG 460 HB2 -0.07 0.09 0.03 -0.04 1.90 1.91 1qiuB1 ARG 460 HB3 -0.04 -0.08 -0.05 -0.04 1.80 1.59 1qiuB1 ARG 460 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 1qiuB1 ARG 460 HG3 -0.01 -0.10 0.12 -0.04 1.67 1.64 1qiuB1 ARG 460 HD2 0.01 0.05 -0.44 -0.04 3.22 2.80 1qiuB1 ARG 460 HD3 0.18 0.03 -0.18 -0.04 3.22 3.21 1qiuB1 PHE 461 H 0.16 0.78 0.34 -0.55 8.34 9.06 1qiuB1 PHE 461 HA 0.14 0.28 0.87 -0.75 4.62 5.15 1qiuB1 PHE 461 HB2 0.30 -0.06 -0.09 -0.04 3.15 3.26 1qiuB1 PHE 461 HB3 0.27 -0.12 -0.24 -0.04 3.06 2.92 1qiuB1 PHE 461 HD2 0.23 -0.04 -0.57 -0.04 7.28 6.86 1qiuB1 PHE 461 HE2 0.20 0.02 -0.19 -0.04 7.38 7.37 1qiuB1 PHE 461 HZ 0.01 0.02 -0.18 -0.04 7.32 7.14 1qiuB1 ASP 462 H 0.28 0.53 0.17 -0.55 8.40 8.84 1qiuB1 ASP 462 HA 0.12 0.18 0.62 -0.75 4.63 4.80 1qiuB1 ASP 462 HB2 0.09 -0.02 0.21 -0.04 2.71 2.95 1qiuB1 ASP 462 HB3 0.10 0.13 0.09 -0.04 2.70 2.99 1qiuB1 GLN 463 H 0.09 0.23 0.17 -0.55 8.47 8.42 1qiuB1 GLN 463 HA 0.12 0.13 0.37 -0.75 4.36 4.23 1qiuB1 GLN 463 HB2 0.08 0.05 0.15 -0.04 2.15 2.39 1qiuB1 GLN 463 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 1qiuB1 GLN 463 HG2 0.10 0.00 -0.15 -0.04 2.40 2.31 1qiuB1 GLN 463 HG3 0.06 0.05 0.00 -0.04 2.39 2.46 1qiuB1 GLN 463 HE21 0.04 0.03 0.03 -0.04 6.97 7.04 1qiuB1 GLN 463 HE22 0.05 0.03 0.01 -0.04 7.69 7.74 1qiuB1 ASN 464 H 0.19 -0.05 -0.50 -0.55 8.53 7.63 1qiuB1 ASN 464 HA 0.17 0.24 0.93 -0.75 4.76 5.35 1qiuB1 ASN 464 HB2 0.15 -0.06 0.04 -0.04 2.88 2.97 1qiuB1 ASN 464 HB3 0.16 0.17 0.20 -0.04 2.79 3.28 1qiuB1 ASN 464 HD21 0.08 0.01 -0.01 -0.04 7.03 7.07 1qiuB1 ASN 464 HD22 0.09 0.02 0.02 -0.04 7.74 7.83 1qiuB1 GLY 465 H 0.31 0.41 -0.18 -0.55 8.43 8.42 1qiuB1 GLY 465 HA2 0.20 0.11 0.10 -0.51 4.01 3.91 1qiuB1 GLY 465 HA3 0.13 -0.00 0.38 -0.51 4.01 4.01 1qiuB1 VAL 466 H 0.28 -0.11 -0.13 -0.55 8.24 7.73 1qiuB1 VAL 466 HA 0.29 0.19 0.60 -0.75 4.13 4.45 1qiuB1 VAL 466 HB 0.12 -0.16 0.05 -0.04 2.12 2.09 1qiuB1 VAL 466 HG13 -0.05 0.08 -0.11 -0.04 0.97 0.86 1qiuB1 VAL 466 HG23 0.02 0.02 -0.22 -0.04 0.95 0.74 1qiuB1 LEU 467 H 0.41 0.18 0.13 -0.55 8.37 8.55 1qiuB1 LEU 467 HA 0.13 0.13 0.46 -0.75 4.35 4.32 1qiuB1 LEU 467 HB2 0.38 0.01 0.12 -0.04 1.64 2.11 1qiuB1 LEU 467 HB3 0.15 -0.02 0.09 -0.04 1.64 1.82 1qiuB1 LEU 467 HG -0.12 0.19 -0.07 -0.04 1.64 1.60 1qiuB1 LEU 467 HD13 -0.53 0.00 0.04 -0.04 0.93 0.40 1qiuB1 LEU 467 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.62 1qiuB1 MET 468 H -0.10 0.54 0.29 -0.55 8.47 8.65 1qiuB1 MET 468 HA 0.01 0.15 0.76 -0.75 4.52 4.69 1qiuB1 MET 468 HB2 -0.03 0.06 -0.11 -0.04 2.15 2.03 1qiuB1 MET 468 HB3 -0.00 -0.12 0.01 -0.04 2.03 1.87 1qiuB1 MET 468 HG2 0.04 0.00 -0.09 -0.04 2.63 2.55 1qiuB1 MET 468 HG3 0.08 0.07 -0.18 -0.04 2.56 2.49 1qiuB1 MET 468 HE3 0.01 0.01 -0.36 -0.04 2.10 1.72 1qiuB1 GLU 469 H -0.01 0.11 0.11 -0.55 8.60 8.27 1qiuB1 GLU 469 HA -0.03 0.12 0.42 -0.75 4.29 4.04 1qiuB1 GLU 469 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1qiuB1 GLU 469 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.03 1qiuB1 GLU 469 HG2 -0.00 -0.00 -0.17 -0.04 2.34 2.12 1qiuB1 GLU 469 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 1qiuB1 ASN 470 H -0.00 0.03 -0.19 -0.55 8.53 7.82 1qiuB1 ASN 470 HA 0.05 0.15 0.57 -0.75 4.76 4.78 1qiuB1 ASN 470 HB2 0.08 0.03 0.11 -0.04 2.88 3.06 1qiuB1 ASN 470 HB3 0.03 -0.01 0.06 -0.04 2.79 2.82 1qiuB1 ASN 470 HD21 -0.00 0.10 0.06 -0.04 7.03 7.15 1qiuB1 ASN 470 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.74 1qiuB1 SER 471 H -0.07 0.74 0.00 -0.55 8.46 8.59 1qiuB1 SER 471 HA -0.18 0.13 0.71 -0.75 4.49 4.40 1qiuB1 SER 471 HB2 -0.18 0.21 0.04 -0.04 3.95 3.99 1qiuB1 SER 471 HB3 -0.29 -0.08 0.27 -0.04 3.93 3.78 1qiuB1 SER 472 H -0.73 0.60 0.37 -0.55 8.46 8.16 1qiuB1 SER 472 HA -0.42 0.14 0.67 -0.75 4.49 4.13 1qiuB1 SER 472 HB2 -0.54 -0.03 0.14 -0.04 3.95 3.47 1qiuB1 SER 472 HB3 -0.40 0.09 0.23 -0.04 3.93 3.82 1qiuB1 LEU 473 H -0.31 0.09 -0.06 -0.55 8.37 7.55 1qiuB1 LEU 473 HA -0.09 0.15 0.89 -0.75 4.35 4.55 1qiuB1 LEU 473 HB2 -0.15 -0.08 -0.01 -0.04 1.64 1.35 1qiuB1 LEU 473 HB3 -0.25 -0.05 0.05 -0.04 1.64 1.35 1qiuB1 LEU 473 HG 0.04 0.30 -0.24 -0.04 1.64 1.70 1qiuB1 LEU 473 HD13 0.20 0.05 0.02 -0.04 0.93 1.17 1qiuB1 LEU 473 HD23 -0.17 -0.03 -0.11 -0.04 0.89 0.55 1qiuB1 LYS 474 H 0.01 0.69 0.36 -0.55 8.42 8.93 1qiuB1 LYS 474 HA -0.01 0.03 0.46 -0.75 4.32 4.05 1qiuB1 LYS 474 HB2 0.08 0.04 0.18 -0.04 1.87 2.14 1qiuB1 LYS 474 HB3 0.05 -0.12 0.09 -0.04 1.79 1.77 1qiuB1 LYS 474 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.41 1qiuB1 LYS 474 HG3 0.01 0.10 -0.09 -0.04 1.46 1.44 1qiuB1 LYS 474 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.55 1qiuB1 LYS 474 HD3 0.06 0.07 0.04 -0.04 1.68 1.81 1qiuB1 LYS 474 HE2 0.04 -0.04 0.03 -0.04 2.99 2.98 1qiuB1 LYS 474 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1qiuB1 LYS 475 H 0.02 0.10 0.17 -0.55 8.42 8.15 1qiuB1 LYS 475 HA 0.12 0.14 0.40 -0.75 4.32 4.23 1qiuB1 LYS 475 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 1qiuB1 LYS 475 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1qiuB1 LYS 475 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 1qiuB1 LYS 475 HG3 0.06 0.03 -0.01 -0.04 1.46 1.49 1qiuB1 LYS 475 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.55 1qiuB1 LYS 475 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1qiuB1 LYS 475 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.87 1qiuB1 LYS 475 HE3 0.02 0.44 0.04 -0.04 2.99 3.44 1qiuB1 HIS 476 H 0.08 0.01 -0.11 -0.55 8.41 7.85 1qiuB1 HIS 476 HA -0.14 0.05 0.28 -0.75 4.63 4.06 1qiuB1 HIS 476 HB2 -0.16 -0.06 0.10 -0.04 3.26 3.11 1qiuB1 HIS 476 HB3 -0.37 0.00 0.04 -0.04 3.20 2.84 1qiuB1 HIS 476 HD2 -0.17 -0.01 -0.00 -0.04 6.97 6.74 1qiuB1 HIS 476 HE1 -0.14 0.03 -0.02 -0.04 7.75 7.58 1qiuB1 TYR 477 H 0.12 0.12 -0.20 -0.55 8.29 7.78 1qiuB1 TYR 477 HA 0.10 0.26 1.01 -0.75 4.56 5.17 1qiuB1 TYR 477 HB2 0.04 0.03 0.11 -0.04 3.06 3.20 1qiuB1 TYR 477 HB3 0.01 0.02 0.15 -0.04 2.98 3.12 1qiuB1 TYR 477 HD2 -0.07 0.03 -0.04 -0.04 7.15 7.03 1qiuB1 TYR 477 HE2 -0.18 -0.00 -0.04 -0.04 6.85 6.58 1qiuB1 TRP 478 H 0.36 0.49 -0.32 -0.55 7.97 7.95 1qiuB1 TRP 478 HA 0.19 0.32 0.88 -0.75 4.62 5.25 1qiuB1 TRP 478 HB2 0.17 0.02 -0.02 -0.04 3.23 3.36 1qiuB1 TRP 478 HB3 0.15 0.06 0.21 -0.04 3.23 3.60 1qiuB1 TRP 478 HD1 0.34 -0.08 0.05 -0.04 7.22 7.49 1qiuB1 TRP 478 HE1 0.43 -0.02 -0.09 -0.04 10.20 10.48 1qiuB1 TRP 478 HE3 0.19 0.08 -0.27 -0.04 7.59 7.54 1qiuB1 TRP 478 HZ2 0.13 -0.02 -0.16 -0.04 7.44 7.35 1qiuB1 TRP 478 HZ3 0.18 0.05 -0.15 -0.04 7.13 7.17 1qiuB1 TRP 478 HH2 0.21 -0.02 -0.19 -0.04 7.19 7.15 1qiuB1 ASN 479 H -0.03 0.55 0.16 -0.55 8.53 8.67 1qiuB1 ASN 479 HA -0.16 0.06 0.75 -0.75 4.76 4.66 1qiuB1 ASN 479 HB2 0.12 0.07 -0.32 -0.04 2.88 2.71 1qiuB1 ASN 479 HB3 0.09 -0.02 0.01 -0.04 2.79 2.83 1qiuB1 ASN 479 HD21 0.09 0.12 -0.07 -0.04 7.03 7.13 1qiuB1 ASN 479 HD22 0.11 0.12 -0.16 -0.04 7.74 7.77 1qiuB1 PHE 480 H -0.22 0.07 0.23 -0.55 8.34 7.86 1qiuB1 PHE 480 HA -0.43 0.29 0.80 -0.75 4.62 4.53 1qiuB1 PHE 480 HB2 -0.11 -0.06 0.12 -0.04 3.15 3.06 1qiuB1 PHE 480 HB3 -0.20 0.09 0.13 -0.04 3.06 3.04 1qiuB1 PHE 480 HD2 -0.26 0.11 0.00 -0.04 7.28 7.09 1qiuB1 PHE 480 HE2 -0.32 -0.04 0.00 -0.04 7.38 6.98 1qiuB1 PHE 480 HZ -0.19 0.10 0.11 -0.04 7.32 7.30 1qiuB1 ARG 481 H -0.26 0.46 0.41 -0.55 8.46 8.52 1qiuB1 ARG 481 HA -0.08 0.25 0.57 -0.75 4.34 4.32 1qiuB1 ARG 481 HB2 -1.55 -0.02 0.08 -0.04 1.90 0.37 1qiuB1 ARG 481 HB3 -0.52 -0.00 0.27 -0.04 1.80 1.50 1qiuB1 ARG 481 HG2 -0.24 -0.14 -0.21 -0.04 1.67 1.05 1qiuB1 ARG 481 HG3 -0.31 0.12 -0.04 -0.04 1.67 1.41 1qiuB1 ARG 481 HD2 -1.49 -0.04 0.00 -0.04 3.22 1.66 1qiuB1 ARG 481 HD3 -0.52 -0.09 0.04 -0.04 3.22 2.61 1qiuB1 ASN 482 H 0.18 0.68 -0.09 -0.55 8.53 8.76 1qiuB1 ASN 482 HA 0.01 0.01 0.34 -0.75 4.76 4.37 1qiuB1 ASN 482 HB2 0.07 -0.02 -0.40 -0.04 2.88 2.49 1qiuB1 ASN 482 HB3 0.11 0.10 -0.35 -0.04 2.79 2.61 1qiuB1 ASN 482 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.98 1qiuB1 ASN 482 HD22 0.07 0.05 -0.01 -0.04 7.74 7.80 1qiuB1 GLY 483 H 0.02 0.44 0.06 -0.55 8.43 8.41 1qiuB1 GLY 483 HA2 0.06 0.03 0.28 -0.51 4.01 3.87 1qiuB1 GLY 483 HA3 0.08 0.02 0.50 -0.51 4.01 4.10 1qiuB1 ASN 484 H 0.11 0.15 0.18 -0.55 8.53 8.42 1qiuB1 ASN 484 HA 0.38 0.18 0.82 -0.75 4.76 5.38 1qiuB1 ASN 484 HB2 0.05 -0.02 0.10 -0.04 2.88 2.97 1qiuB1 ASN 484 HB3 -0.01 0.01 0.20 -0.04 2.79 2.95 1qiuB1 ASN 484 HD21 0.05 0.01 -0.05 -0.04 7.03 7.00 1qiuB1 ASN 484 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.71 1qiuB1 SER 485 H 0.24 0.41 -0.32 -0.55 8.46 8.25 1qiuB1 SER 485 HA 0.01 0.18 0.78 -0.75 4.49 4.70 1qiuB1 SER 485 HB2 0.02 -0.04 -0.10 -0.04 3.95 3.79 1qiuB1 SER 485 HB3 0.09 0.12 0.07 -0.04 3.93 4.17 1qiuB1 THR 486 H 0.14 0.13 0.07 -0.55 8.28 8.07 1qiuB1 THR 486 HA 0.31 0.28 0.99 -0.75 4.39 5.21 1qiuB1 THR 486 HB 0.20 0.03 -0.01 -0.04 4.32 4.50 1qiuB1 THR 486 HG23 0.31 0.03 -0.29 -0.04 1.22 1.22 1qiuB1 ASN 487 H 0.14 0.31 0.06 -0.55 8.53 8.50 1qiuB1 ASN 487 HA 0.10 -0.00 0.41 -0.75 4.76 4.52 1qiuB1 ASN 487 HB2 0.15 0.03 0.05 -0.04 2.88 3.07 1qiuB1 ASN 487 HB3 0.14 0.17 0.08 -0.04 2.79 3.14 1qiuB1 ASN 487 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.02 1qiuB1 ASN 487 HD22 0.11 -0.01 -0.06 -0.04 7.74 7.75 1qiuB1 ALA 488 H 0.08 0.10 0.16 -0.55 8.40 8.19 1qiuB1 ALA 488 HA 0.10 0.08 0.32 -0.75 4.34 4.09 1qiuB1 ALA 488 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 1qiuB1 ASN 489 H 0.08 -0.04 -0.31 -0.55 8.53 7.72 1qiuB1 ASN 489 HA 0.06 0.23 0.83 -0.75 4.76 5.12 1qiuB1 ASN 489 HB2 0.06 -0.12 0.02 -0.04 2.88 2.80 1qiuB1 ASN 489 HB3 0.07 0.04 -0.13 -0.04 2.79 2.74 1qiuB1 ASN 489 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1qiuB1 ASN 489 HD22 0.05 -0.04 -0.03 -0.04 7.74 7.68 1qiuB1 PRO 490 HA 0.02 0.08 0.45 -0.51 4.44 4.48 1qiuB1 PRO 490 HB2 -0.03 -0.03 0.03 -0.04 2.28 2.20 1qiuB1 PRO 490 HB3 -0.06 0.07 0.08 -0.04 2.02 2.06 1qiuB1 PRO 490 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.04 1qiuB1 PRO 490 HG3 0.00 0.11 0.07 -0.04 2.03 2.18 1qiuB1 PRO 490 HD2 0.02 0.03 0.19 -0.04 3.68 3.89 1qiuB1 PRO 490 HD3 0.04 0.23 0.28 -0.04 3.65 4.16 1qiuB1 TYR 491 H -0.01 0.15 0.23 -0.55 8.29 8.11 1qiuB1 TYR 491 HA 0.10 0.06 0.54 -0.75 4.56 4.51 1qiuB1 TYR 491 HB2 0.05 -0.03 0.09 -0.04 3.06 3.13 1qiuB1 TYR 491 HB3 -0.29 -0.03 0.19 -0.04 2.98 2.80 1qiuB1 TYR 491 HD2 -0.23 -0.09 -0.20 -0.04 7.15 6.59 1qiuB1 TYR 491 HE2 -0.13 0.08 -0.31 -0.04 6.85 6.45 1qiuB1 THR 492 H 0.24 0.09 0.18 -0.55 8.28 8.25 1qiuB1 THR 492 HA 0.03 0.24 0.88 -0.75 4.39 4.79 1qiuB1 THR 492 HB 0.08 -0.02 0.10 -0.04 4.32 4.43 1qiuB1 THR 492 HG23 0.05 0.03 -0.05 -0.04 1.22 1.21 1qiuB1 ASN 493 H 0.37 0.10 0.01 -0.55 8.53 8.47 1qiuB1 ASN 493 HA 0.25 0.24 0.59 -0.75 4.76 5.09 1qiuB1 ASN 493 HB2 0.14 0.11 -0.11 -0.04 2.88 2.98 1qiuB1 ASN 493 HB3 0.16 -0.04 0.07 -0.04 2.79 2.94 1qiuB1 ASN 493 HD21 0.10 -0.02 0.06 -0.04 7.03 7.14 1qiuB1 ASN 493 HD22 0.11 0.05 0.09 -0.04 7.74 7.95 1qiuB1 ALA 494 H 0.20 0.63 0.19 -0.55 8.40 8.88 1qiuB1 ALA 494 HA 0.24 0.15 0.74 -0.75 4.34 4.72 1qiuB1 ALA 494 HB3 -0.46 0.06 -0.01 -0.04 1.41 0.97 1qiuB1 VAL 495 H 0.12 0.23 0.03 -0.55 8.24 8.07 1qiuB1 VAL 495 HA -0.08 0.08 0.25 -0.75 4.13 3.63 1qiuB1 VAL 495 HB 0.05 -0.02 -0.00 -0.04 2.12 2.11 1qiuB1 VAL 495 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 1qiuB1 VAL 495 HG23 0.14 0.04 -0.03 -0.04 0.95 1.06 1qiuB1 GLY 496 H 0.08 0.10 -0.41 -0.55 8.43 7.65 1qiuB1 GLY 496 HA2 -0.07 -0.12 0.33 -0.51 4.01 3.64 1qiuB1 GLY 496 HA3 -0.10 0.08 0.21 -0.51 4.01 3.70 1qiuB1 PHE 497 H 0.21 0.62 -0.51 -0.55 8.34 8.11 1qiuB1 PHE 497 HA -0.02 0.15 0.74 -0.75 4.62 4.74 1qiuB1 PHE 497 HB2 -0.11 0.14 -0.00 -0.04 3.15 3.13 1qiuB1 PHE 497 HB3 0.01 -0.01 0.02 -0.04 3.06 3.03 1qiuB1 PHE 497 HD2 -0.03 -0.04 -0.13 -0.04 7.28 7.05 1qiuB1 PHE 497 HE2 0.01 0.12 -0.17 -0.04 7.38 7.30 1qiuB1 PHE 497 HZ -0.04 -0.16 -0.47 -0.04 7.32 6.60 1qiuB1 MET 498 H -0.07 0.36 -0.17 -0.55 8.47 8.03 1qiuB1 MET 498 HA -0.07 0.15 0.51 -0.75 4.52 4.37 1qiuB1 MET 498 HB2 -0.76 0.00 0.06 -0.04 2.15 1.42 1qiuB1 MET 498 HB3 -0.88 0.07 0.02 -0.04 2.03 1.20 1qiuB1 MET 498 HG2 -0.26 0.00 -0.04 -0.04 2.63 2.29 1qiuB1 MET 498 HG3 -0.71 -0.05 -0.10 -0.04 2.56 1.67 1qiuB1 MET 498 HE3 -0.45 0.07 -0.29 -0.04 2.10 1.38 1qiuB1 PRO 499 HA 0.36 0.19 0.45 -0.51 4.44 4.93 1qiuB1 PRO 499 HB2 0.17 0.03 0.02 -0.04 2.28 2.46 1qiuB1 PRO 499 HB3 -0.10 0.05 0.06 -0.04 2.02 1.98 1qiuB1 PRO 499 HG2 -0.07 0.10 0.10 -0.04 2.03 2.12 1qiuB1 PRO 499 HG3 -0.53 0.07 0.01 -0.04 2.03 1.54 1qiuB1 PRO 499 HD2 0.12 -0.01 0.18 -0.04 3.68 3.92 1qiuB1 PRO 499 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 1qiuB1 ASN 500 H 0.32 0.72 0.14 -0.55 8.53 9.16 1qiuB1 ASN 500 HA 0.11 -0.03 0.28 -0.75 4.76 4.37 1qiuB1 ASN 500 HB2 0.05 0.26 -0.40 -0.04 2.88 2.75 1qiuB1 ASN 500 HB3 -0.15 -0.12 0.04 -0.04 2.79 2.52 1qiuB1 ASN 500 HD21 -0.00 -0.06 0.04 -0.04 7.03 6.97 1qiuB1 ASN 500 HD22 0.01 0.48 0.04 -0.04 7.74 8.22 1qiuB1 LEU 501 H 0.16 0.11 0.16 -0.55 8.37 8.26 1qiuB1 LEU 501 HA 0.15 0.38 0.44 -0.75 4.35 4.57 1qiuB1 LEU 501 HB2 0.14 -0.06 0.13 -0.04 1.64 1.81 1qiuB1 LEU 501 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 1qiuB1 LEU 501 HG 0.30 0.09 0.02 -0.04 1.64 2.00 1qiuB1 LEU 501 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.83 1qiuB1 LEU 501 HD23 0.04 0.06 0.10 -0.04 0.89 1.05 1qiuB1 LEU 502 H 0.01 0.05 -0.12 -0.55 8.37 7.76 1qiuB1 LEU 502 HA -0.01 0.11 0.46 -0.75 4.35 4.17 1qiuB1 LEU 502 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.58 1qiuB1 LEU 502 HB3 -0.03 0.03 -0.02 -0.04 1.64 1.59 1qiuB1 LEU 502 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 1qiuB1 LEU 502 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1qiuB1 LEU 502 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1qiuB1 ALA 503 H -0.17 -0.00 -0.28 -0.55 8.40 7.39 1qiuB1 ALA 503 HA -0.19 0.05 0.42 -0.75 4.34 3.87 1qiuB1 ALA 503 HB3 -0.68 0.00 0.04 -0.04 1.41 0.74 1qiuB1 TYR 504 H -0.18 0.43 -0.31 -0.55 8.29 7.67 1qiuB1 TYR 504 HA 0.02 0.12 0.85 -0.75 4.56 4.79 1qiuB1 TYR 504 HB2 0.04 -0.03 0.07 -0.04 3.06 3.10 1qiuB1 TYR 504 HB3 0.01 0.15 0.10 -0.04 2.98 3.20 1qiuB1 TYR 504 HD2 0.05 0.06 -0.19 -0.04 7.15 7.02 1qiuB1 TYR 504 HE2 0.13 0.08 0.06 -0.04 6.85 7.08 1qiuB1 PRO 505 HA 0.06 0.14 0.58 -0.51 4.44 4.71 1qiuB1 PRO 505 HB2 0.03 -0.05 -0.06 -0.04 2.28 2.15 1qiuB1 PRO 505 HB3 0.02 -0.03 0.14 -0.04 2.02 2.12 1qiuB1 PRO 505 HG2 0.02 -0.07 0.03 -0.04 2.03 1.97 1qiuB1 PRO 505 HG3 0.02 0.20 0.02 -0.04 2.03 2.22 1qiuB1 PRO 505 HD2 0.06 -0.04 0.10 -0.04 3.68 3.76 1qiuB1 PRO 505 HD3 0.04 0.31 -0.43 -0.04 3.65 3.53 1qiuB1 LYS 506 H 0.02 0.15 0.22 -0.55 8.42 8.25 1qiuB1 LYS 506 HA 0.01 0.08 0.69 -0.75 4.32 4.35 1qiuB1 LYS 506 HB2 -0.01 0.09 0.10 -0.04 1.87 2.02 1qiuB1 LYS 506 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.86 1qiuB1 LYS 506 HG2 -0.01 -0.07 -0.28 -0.04 1.46 1.06 1qiuB1 LYS 506 HG3 -0.01 0.05 -0.08 -0.04 1.46 1.38 1qiuB1 LYS 506 HD2 -0.03 0.10 -0.02 -0.04 1.69 1.70 1qiuB1 LYS 506 HD3 -0.02 -0.07 -0.04 -0.04 1.68 1.50 1qiuB1 LYS 506 HE2 -0.02 -0.08 -0.11 -0.04 2.99 2.74 1qiuB1 LYS 506 HE3 -0.02 -0.02 -0.22 -0.04 2.99 2.68 1qiuB1 THR 507 H -0.01 0.32 0.03 -0.55 8.28 8.07 1qiuB1 THR 507 HA -0.01 0.07 0.44 -0.75 4.39 4.13 1qiuB1 THR 507 HB 0.00 0.21 -0.10 -0.04 4.32 4.39 1qiuB1 THR 507 HG23 0.00 0.07 -0.13 -0.04 1.22 1.13 1qiuB1 GLN 508 H -0.02 0.17 0.09 -0.55 8.47 8.16 1qiuB1 GLN 508 HA -0.03 0.17 0.47 -0.75 4.36 4.21 1qiuB1 GLN 508 HB2 -0.03 0.04 0.09 -0.04 2.15 2.21 1qiuB1 GLN 508 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.02 1qiuB1 GLN 508 HG2 -0.02 0.01 -0.03 -0.04 2.40 2.32 1qiuB1 GLN 508 HG3 -0.02 -0.04 -0.18 -0.04 2.39 2.11 1qiuB1 GLN 508 HE21 -0.02 0.00 -0.06 -0.04 6.97 6.85 1qiuB1 GLN 508 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.54 1qiuB1 SER 509 H -0.02 -0.05 -0.43 -0.55 8.46 7.43 1qiuB1 SER 509 HA -0.02 0.13 0.61 -0.75 4.49 4.46 1qiuB1 SER 509 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.89 1qiuB1 SER 509 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1qiuB1 GLN 510 H -0.02 0.17 0.05 -0.55 8.47 8.12 1qiuB1 GLN 510 HA -0.03 0.13 0.53 -0.75 4.36 4.23 1qiuB1 GLN 510 HB2 -0.03 -0.02 0.15 -0.04 2.15 2.21 1qiuB1 GLN 510 HB3 -0.03 0.00 0.06 -0.04 2.02 2.01 1qiuB1 GLN 510 HG2 -0.05 0.04 -0.08 -0.04 2.40 2.27 1qiuB1 GLN 510 HG3 -0.05 0.00 -0.03 -0.04 2.39 2.27 1qiuB1 GLN 510 HE21 -0.08 0.01 -0.15 -0.04 6.97 6.70 1qiuB1 GLN 510 HE22 -0.07 -0.01 -0.10 -0.04 7.69 7.47 1qiuB1 THR 511 H -0.00 0.38 0.06 -0.55 8.28 8.17 1qiuB1 THR 511 HA 0.00 0.03 0.47 -0.75 4.39 4.14 1qiuB1 THR 511 HB 0.03 0.03 0.16 -0.04 4.32 4.50 1qiuB1 THR 511 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 1qiuB1 ALA 512 H 0.00 0.16 0.21 -0.55 8.40 8.23 1qiuB1 ALA 512 HA -0.01 0.07 0.30 -0.75 4.34 3.95 1qiuB1 ALA 512 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1qiuB1 LYS 513 H 0.04 0.02 -0.21 -0.55 8.42 7.71 1qiuB1 LYS 513 HA 0.07 0.11 0.49 -0.75 4.32 4.23 1qiuB1 LYS 513 HB2 0.06 -0.08 0.11 -0.04 1.87 1.92 1qiuB1 LYS 513 HB3 0.08 0.02 0.07 -0.04 1.79 1.92 1qiuB1 LYS 513 HG2 0.22 0.07 -0.02 -0.04 1.46 1.69 1qiuB1 LYS 513 HG3 0.11 -0.05 0.09 -0.04 1.46 1.57 1qiuB1 LYS 513 HD2 0.04 -0.09 0.05 -0.04 1.69 1.65 1qiuB1 LYS 513 HD3 0.05 0.21 0.08 -0.04 1.68 1.97 1qiuB1 LYS 513 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1qiuB1 LYS 513 HE3 0.03 -0.06 0.04 -0.04 2.99 2.96 1qiuB1 ASN 514 H 0.05 0.38 -0.21 -0.55 8.53 8.20 1qiuB1 ASN 514 HA 0.11 0.06 0.47 -0.75 4.76 4.64 1qiuB1 ASN 514 HB2 0.00 0.15 0.12 -0.04 2.88 3.11 1qiuB1 ASN 514 HB3 -0.03 -0.08 0.01 -0.04 2.79 2.66 1qiuB1 ASN 514 HD21 0.09 0.16 0.02 -0.04 7.03 7.26 1qiuB1 ASN 514 HD22 0.04 0.27 0.06 -0.04 7.74 8.06 1qiuB1 ASN 515 H -0.03 0.31 -0.33 -0.55 8.53 7.95 1qiuB1 ASN 515 HA -0.15 0.35 1.19 -0.75 4.76 5.40 1qiuB1 ASN 515 HB2 -0.06 -0.01 -0.06 -0.04 2.88 2.70 1qiuB1 ASN 515 HB3 -0.12 -0.04 0.04 -0.04 2.79 2.63 1qiuB1 ASN 515 HD21 -0.05 -0.10 -0.26 -0.04 7.03 6.57 1qiuB1 ASN 515 HD22 -0.04 0.13 -0.17 -0.04 7.74 7.62 1qiuB1 ILE 516 H -0.15 0.43 0.31 -0.55 8.25 8.29 1qiuB1 ILE 516 HA -0.01 0.13 0.78 -0.75 4.18 4.33 1qiuB1 ILE 516 HB -0.14 -0.08 0.16 -0.04 1.89 1.78 1qiuB1 ILE 516 HG12 0.06 0.04 0.04 -0.04 1.49 1.58 1qiuB1 ILE 516 HG13 -0.06 0.05 -0.53 -0.04 1.21 0.62 1qiuB1 ILE 516 HG23 0.11 -0.01 -0.04 -0.04 0.93 0.95 1qiuB1 ILE 516 HD13 0.13 -0.02 -0.03 -0.04 0.88 0.92 1qiuB1 VAL 517 H -0.01 0.21 0.15 -0.55 8.24 8.05 1qiuB1 VAL 517 HA -0.10 0.45 1.31 -0.75 4.13 5.03 1qiuB1 VAL 517 HB -0.02 -0.03 0.09 -0.04 2.12 2.11 1qiuB1 VAL 517 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 1qiuB1 VAL 517 HG23 -0.07 0.00 -0.21 -0.04 0.95 0.64 1qiuB1 SER 518 H -0.09 0.58 0.37 -0.55 8.46 8.77 1qiuB1 SER 518 HA 0.04 0.14 0.87 -0.75 4.49 4.79 1qiuB1 SER 518 HB2 0.02 -0.03 -0.04 -0.04 3.95 3.86 1qiuB1 SER 518 HB3 0.16 0.06 0.05 -0.04 3.93 4.16 1qiuB1 GLN 519 H 0.03 0.16 0.22 -0.55 8.47 8.33 1qiuB1 GLN 519 HA -0.05 0.24 1.05 -0.75 4.36 4.84 1qiuB1 GLN 519 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.19 1qiuB1 GLN 519 HB3 -0.01 -0.05 0.22 -0.04 2.02 2.14 1qiuB1 GLN 519 HG2 -0.40 -0.04 -0.12 -0.04 2.40 1.80 1qiuB1 GLN 519 HG3 -0.21 0.20 0.18 -0.04 2.39 2.52 1qiuB1 GLN 519 HE21 0.11 -0.02 0.01 -0.04 6.97 7.03 1qiuB1 GLN 519 HE22 0.16 -0.01 -0.01 -0.04 7.69 7.80 1qiuB1 VAL 520 H -0.11 0.58 0.31 -0.55 8.24 8.47 1qiuB1 VAL 520 HA -0.10 0.20 0.85 -0.75 4.13 4.33 1qiuB1 VAL 520 HB 0.08 -0.09 0.09 -0.04 2.12 2.15 1qiuB1 VAL 520 HG13 0.06 0.02 -0.20 -0.04 0.97 0.81 1qiuB1 VAL 520 HG23 0.20 0.00 -0.28 -0.04 0.95 0.83 1qiuB1 TYR 521 H 0.08 0.18 0.13 -0.55 8.29 8.13 1qiuB1 TYR 521 HA -0.03 0.27 0.86 -0.75 4.56 4.91 1qiuB1 TYR 521 HB2 -0.01 -0.09 -0.11 -0.04 3.06 2.80 1qiuB1 TYR 521 HB3 -0.03 0.13 -0.41 -0.04 2.98 2.63 1qiuB1 TYR 521 HD2 0.03 0.03 -0.22 -0.04 7.15 6.96 1qiuB1 TYR 521 HE2 0.05 0.07 -0.05 -0.04 6.85 6.88 1qiuB1 LEU 522 H -0.16 0.80 0.23 -0.55 8.37 8.70 1qiuB1 LEU 522 HA -0.43 0.12 0.64 -0.75 4.35 3.93 1qiuB1 LEU 522 HB2 -0.55 0.03 0.09 -0.04 1.64 1.16 1qiuB1 LEU 522 HB3 -0.54 0.02 0.24 -0.04 1.64 1.31 1qiuB1 LEU 522 HG -0.89 -0.01 -0.09 -0.04 1.64 0.62 1qiuB1 LEU 522 HD13 -0.77 0.12 0.11 -0.04 0.93 0.35 1qiuB1 LEU 522 HD23 -0.72 -0.02 -0.06 -0.04 0.89 0.06 1qiuB1 HIS 523 H -0.35 0.48 0.32 -0.55 8.41 8.32 1qiuB1 HIS 523 HA -0.13 0.06 0.28 -0.75 4.63 4.09 1qiuB1 HIS 523 HB2 -0.12 0.21 0.17 -0.04 3.26 3.47 1qiuB1 HIS 523 HB3 -0.10 -0.02 0.19 -0.04 3.20 3.24 1qiuB1 HIS 523 HD2 -0.16 -0.02 -0.05 -0.04 6.97 6.69 1qiuB1 HIS 523 HE1 -0.14 -0.01 -0.03 -0.04 7.75 7.54 1qiuB1 GLY 524 H -0.01 0.33 -0.57 -0.55 8.43 7.64 1qiuB1 GLY 524 HA2 0.08 -0.00 0.14 -0.51 4.01 3.72 1qiuB1 GLY 524 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1qiuB1 ASP 525 H 0.03 0.39 -0.62 -0.55 8.40 7.65 1qiuB1 ASP 525 HA -0.03 0.12 0.66 -0.75 4.63 4.62 1qiuB1 ASP 525 HB2 0.01 0.11 0.00 -0.04 2.71 2.80 1qiuB1 ASP 525 HB3 -0.01 0.06 0.15 -0.04 2.70 2.86 1qiuB1 LYS 526 H -0.12 0.24 0.11 -0.55 8.42 8.09 1qiuB1 LYS 526 HA -0.55 0.08 0.20 -0.75 4.32 3.29 1qiuB1 LYS 526 HB2 -0.16 0.03 0.06 -0.04 1.87 1.76 1qiuB1 LYS 526 HB3 -0.25 0.04 0.10 -0.04 1.79 1.64 1qiuB1 LYS 526 HG2 -0.07 -0.04 0.09 -0.04 1.46 1.40 1qiuB1 LYS 526 HG3 -0.04 0.02 -0.12 -0.04 1.46 1.29 1qiuB1 LYS 526 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.60 1qiuB1 LYS 526 HD3 -0.08 0.02 0.03 -0.04 1.68 1.61 1qiuB1 LYS 526 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 1qiuB1 LYS 526 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1qiuB1 THR 527 H 0.01 0.01 -0.48 -0.55 8.28 7.27 1qiuB1 THR 527 HA 0.09 0.17 0.63 -0.75 4.39 4.53 1qiuB1 THR 527 HB 0.07 0.01 0.12 -0.04 4.32 4.49 1qiuB1 THR 527 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 1qiuB1 LYS 528 H 0.11 0.64 -0.26 -0.55 8.42 8.35 1qiuB1 LYS 528 HA 0.22 0.20 0.97 -0.75 4.32 4.96 1qiuB1 LYS 528 HB2 -0.18 0.07 0.27 -0.04 1.87 1.99 1qiuB1 LYS 528 HB3 -0.77 -0.05 0.19 -0.04 1.79 1.13 1qiuB1 LYS 528 HG2 0.06 0.04 -0.10 -0.04 1.46 1.42 1qiuB1 LYS 528 HG3 0.00 -0.11 -0.19 -0.04 1.46 1.12 1qiuB1 LYS 528 HD2 -0.10 0.12 0.04 -0.04 1.69 1.71 1qiuB1 LYS 528 HD3 -0.24 -0.06 0.02 -0.04 1.68 1.35 1qiuB1 LYS 528 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1qiuB1 LYS 528 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1qiuB1 PRO 529 HA -0.11 0.20 0.67 -0.51 4.44 4.69 1qiuB1 PRO 529 HB2 0.03 0.01 0.03 -0.04 2.28 2.32 1qiuB1 PRO 529 HB3 0.16 0.05 0.09 -0.04 2.02 2.28 1qiuB1 PRO 529 HG2 0.20 -0.04 0.03 -0.04 2.03 2.17 1qiuB1 PRO 529 HG3 0.16 0.02 0.03 -0.04 2.03 2.20 1qiuB1 PRO 529 HD2 0.26 0.20 -0.11 -0.04 3.68 3.99 1qiuB1 PRO 529 HD3 0.23 0.19 -0.28 -0.04 3.65 3.75 1qiuB1 MET 530 H -0.11 0.72 0.43 -0.55 8.47 8.96 1qiuB1 MET 530 HA 0.30 0.14 0.72 -0.75 4.52 4.93 1qiuB1 MET 530 HB2 0.21 -0.11 -0.20 -0.04 2.15 2.01 1qiuB1 MET 530 HB3 0.46 0.06 -0.00 -0.04 2.03 2.50 1qiuB1 MET 530 HG2 0.19 0.10 -0.21 -0.04 2.63 2.67 1qiuB1 MET 530 HG3 -0.07 -0.02 -0.41 -0.04 2.56 2.03 1qiuB1 MET 530 HE3 -0.20 -0.02 -0.27 -0.04 2.10 1.56 1qiuB1 ILE 531 H 0.22 0.72 0.41 -0.55 8.25 9.05 1qiuB1 ILE 531 HA 0.01 0.21 1.13 -0.75 4.18 4.78 1qiuB1 ILE 531 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 1qiuB1 ILE 531 HG12 0.06 -0.04 -0.14 -0.04 1.49 1.34 1qiuB1 ILE 531 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.12 1qiuB1 ILE 531 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 1qiuB1 ILE 531 HD13 0.01 0.02 -0.08 -0.04 0.88 0.79 1qiuB1 LEU 532 H -0.09 0.84 0.40 -0.55 8.37 8.99 1qiuB1 LEU 532 HA -0.42 0.25 1.04 -0.75 4.35 4.47 1qiuB1 LEU 532 HB2 -0.18 -0.05 -0.07 -0.04 1.64 1.30 1qiuB1 LEU 532 HB3 -0.30 0.01 0.12 -0.04 1.64 1.42 1qiuB1 LEU 532 HG -0.53 0.01 -0.41 -0.04 1.64 0.66 1qiuB1 LEU 532 HD13 -1.19 0.01 -0.18 -0.04 0.93 -0.46 1qiuB1 LEU 532 HD23 -0.79 -0.01 -0.14 -0.04 0.89 -0.09 1qiuB1 THR 533 H -0.39 0.80 0.32 -0.55 8.28 8.47 1qiuB1 THR 533 HA -0.22 0.28 1.13 -0.75 4.39 4.83 1qiuB1 THR 533 HB -0.20 -0.04 0.15 -0.04 4.32 4.19 1qiuB1 THR 533 HG23 -0.15 -0.00 -0.21 -0.04 1.22 0.81 1qiuB1 ILE 534 H -0.29 0.62 0.35 -0.55 8.25 8.38 1qiuB1 ILE 534 HA -0.56 0.33 1.06 -0.75 4.18 4.26 1qiuB1 ILE 534 HB -0.42 -0.03 0.17 -0.04 1.89 1.58 1qiuB1 ILE 534 HG12 -0.62 0.01 -0.05 -0.04 1.49 0.79 1qiuB1 ILE 534 HG13 -0.48 -0.08 -0.21 -0.04 1.21 0.40 1qiuB1 ILE 534 HG23 -0.73 0.02 -0.15 -0.04 0.93 0.03 1qiuB1 ILE 534 HD13 -0.89 -0.01 -0.13 -0.04 0.88 -0.19 1qiuB1 THR 535 H -0.39 0.41 0.31 -0.55 8.28 8.06 1qiuB1 THR 535 HA -0.20 0.29 1.01 -0.75 4.39 4.74 1qiuB1 THR 535 HB -0.17 -0.11 0.00 -0.04 4.32 4.00 1qiuB1 THR 535 HG23 -0.10 0.02 -0.41 -0.04 1.22 0.68 1qiuB1 LEU 536 H -0.22 0.78 0.22 -0.55 8.37 8.60 1qiuB1 LEU 536 HA -0.20 0.12 0.98 -0.75 4.35 4.50 1qiuB1 LEU 536 HB2 -0.61 0.07 0.22 -0.04 1.64 1.28 1qiuB1 LEU 536 HB3 -0.45 -0.04 0.07 -0.04 1.64 1.18 1qiuB1 LEU 536 HG -0.40 0.07 -0.11 -0.04 1.64 1.16 1qiuB1 LEU 536 HD13 -0.90 -0.00 -0.02 -0.04 0.93 -0.03 1qiuB1 LEU 536 HD23 -0.42 -0.01 -0.13 -0.04 0.89 0.29 1qiuB1 ASN 537 H -0.00 0.74 0.22 -0.55 8.53 8.93 1qiuB1 ASN 537 HA 0.06 -0.09 0.24 -0.75 4.76 4.21 1qiuB1 ASN 537 HB2 0.12 0.29 -0.03 -0.04 2.88 3.22 1qiuB1 ASN 537 HB3 0.09 -0.08 0.02 -0.04 2.79 2.78 1qiuB1 ASN 537 HD21 0.33 0.13 -0.24 -0.04 7.03 7.21 1qiuB1 ASN 537 HD22 0.27 0.63 -0.02 -0.04 7.74 8.57 1qiuB1 GLY 538 H 0.05 0.55 0.17 -0.55 8.43 8.65 1qiuB1 GLY 538 HA2 0.01 -0.04 0.55 -0.51 4.01 4.02 1qiuB1 GLY 538 HA3 -0.00 -0.02 0.40 -0.51 4.01 3.87 1qiuB1 THR 539 H -0.04 0.10 0.08 -0.55 8.28 7.87 1qiuB1 THR 539 HA -0.05 0.11 0.34 -0.75 4.39 4.04 1qiuB1 THR 539 HB -0.07 -0.02 0.08 -0.04 4.32 4.28 1qiuB1 THR 539 HG23 -0.04 -0.00 -0.28 -0.04 1.22 0.85 1qiuB1 SER 540 H -0.05 0.78 -0.70 -0.55 8.46 7.95 1qiuB1 SER 540 HA -0.10 0.13 0.73 -0.75 4.49 4.50 1qiuB1 SER 540 HB2 -0.06 -0.11 -0.13 -0.04 3.95 3.60 1qiuB1 SER 540 HB3 -0.09 -0.09 -0.20 -0.04 3.93 3.50 1qiuB1 GLU 541 H -0.03 0.54 -0.19 -0.55 8.60 8.38 1qiuB1 GLU 541 HA -0.01 -0.03 0.29 -0.75 4.29 3.79 1qiuB1 GLU 541 HB2 -0.02 0.01 -0.09 -0.04 2.09 1.95 1qiuB1 GLU 541 HB3 -0.02 0.07 -0.17 -0.04 1.99 1.83 1qiuB1 GLU 541 HG2 0.01 -0.06 -0.31 -0.04 2.34 1.95 1qiuB1 GLU 541 HG3 0.00 -0.10 -0.10 -0.04 2.34 2.10 1qiuB1 SER 542 H -0.02 0.05 0.16 -0.55 8.46 8.11 1qiuB1 SER 542 HA -0.07 0.11 0.64 -0.75 4.49 4.42 1qiuB1 SER 542 HB2 -0.03 0.09 0.13 -0.04 3.95 4.09 1qiuB1 SER 542 HB3 -0.02 -0.17 0.27 -0.04 3.93 3.97 1qiuB1 THR 543 H -0.05 0.13 0.13 -0.55 8.28 7.95 1qiuB1 THR 543 HA -0.02 0.23 0.84 -0.75 4.39 4.67 1qiuB1 THR 543 HB -0.03 -0.03 0.05 -0.04 4.32 4.27 1qiuB1 THR 543 HG23 -0.03 0.03 -0.25 -0.04 1.22 0.92 1qiuB1 GLU 544 H -0.03 0.02 -0.06 -0.55 8.60 7.98 1qiuB1 GLU 544 HA -0.02 0.02 0.33 -0.75 4.29 3.86 1qiuB1 GLU 544 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 1qiuB1 GLU 544 HB3 -0.02 0.02 -0.08 -0.04 1.99 1.87 1qiuB1 GLU 544 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 1qiuB1 GLU 544 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.33 1qiuB1 THR 545 H -0.02 0.10 0.14 -0.55 8.28 7.95 1qiuB1 THR 545 HA -0.01 0.08 0.40 -0.75 4.39 4.10 1qiuB1 THR 545 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1qiuB1 THR 545 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1qiuB1 SER 546 H -0.00 0.15 0.15 -0.55 8.46 8.21 1qiuB1 SER 546 HA -0.00 0.00 0.38 -0.75 4.49 4.11 1qiuB1 SER 546 HB2 -0.00 0.31 0.29 -0.04 3.95 4.51 1qiuB1 SER 546 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 1qiuB1 GLU 547 H -0.01 0.40 -0.94 -0.55 8.60 7.50 1qiuB1 GLU 547 HA 0.00 0.15 0.75 -0.75 4.29 4.44 1qiuB1 GLU 547 HB2 -0.01 -0.00 -0.04 -0.04 2.09 2.00 1qiuB1 GLU 547 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.98 1qiuB1 GLU 547 HG2 -0.00 0.03 -0.38 -0.04 2.34 1.95 1qiuB1 GLU 547 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.21 1qiuB1 VAL 548 H -0.00 0.09 -0.26 -0.55 8.24 7.52 1qiuB1 VAL 548 HA -0.01 0.24 0.54 -0.75 4.13 4.14 1qiuB1 VAL 548 HB -0.01 -0.09 0.09 -0.04 2.12 2.07 1qiuB1 VAL 548 HG13 -0.02 0.05 -0.06 -0.04 0.97 0.91 1qiuB1 VAL 548 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.70 1qiuB1 SER 549 H -0.01 0.21 0.21 -0.55 8.46 8.33 1qiuB1 SER 549 HA 0.03 0.00 0.38 -0.75 4.49 4.16 1qiuB1 SER 549 HB2 0.07 0.18 0.22 -0.04 3.95 4.38 1qiuB1 SER 549 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 1qiuB1 THR 550 H 0.05 0.51 0.39 -0.55 8.28 8.68 1qiuB1 THR 550 HA -0.14 0.14 0.76 -0.75 4.39 4.39 1qiuB1 THR 550 HB -0.13 0.05 -0.18 -0.04 4.32 4.02 1qiuB1 THR 550 HG23 -0.79 -0.00 -0.10 -0.04 1.22 0.29 1qiuB1 TYR 551 H 0.18 0.34 0.26 -0.55 8.29 8.52 1qiuB1 TYR 551 HA 0.13 0.24 0.84 -0.75 4.56 5.02 1qiuB1 TYR 551 HB2 0.29 -0.08 -0.03 -0.04 3.06 3.20 1qiuB1 TYR 551 HB3 0.19 0.05 0.08 -0.04 2.98 3.26 1qiuB1 TYR 551 HD2 0.14 0.11 -0.07 -0.04 7.15 7.28 1qiuB1 TYR 551 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.82 1qiuB1 SER 552 H 0.28 0.30 0.24 -0.55 8.46 8.74 1qiuB1 SER 552 HA 0.24 0.13 0.55 -0.75 4.49 4.66 1qiuB1 SER 552 HB2 0.02 0.19 0.05 -0.04 3.95 4.18 1qiuB1 SER 552 HB3 0.07 -0.02 -0.16 -0.04 3.93 3.77 1qiuB1 MET 553 H 0.06 0.66 0.40 -0.55 8.47 9.03 1qiuB1 MET 553 HA -0.10 0.46 0.78 -0.75 4.52 4.90 1qiuB1 MET 553 HB2 -0.18 0.05 0.13 -0.04 2.15 2.11 1qiuB1 MET 553 HB3 0.02 0.02 -0.06 -0.04 2.03 1.97 1qiuB1 MET 553 HG2 0.37 -0.06 -0.06 -0.04 2.63 2.84 1qiuB1 MET 553 HG3 0.24 -0.03 -0.16 -0.04 2.56 2.57 1qiuB1 MET 553 HE3 0.11 0.00 -0.12 -0.04 2.10 2.05 1qiuB1 SER 554 H -0.30 0.39 0.38 -0.55 8.46 8.39 1qiuB1 SER 554 HA 0.01 0.28 1.10 -0.75 4.49 5.13 1qiuB1 SER 554 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.85 1qiuB1 SER 554 HB3 -0.02 0.03 -0.10 -0.04 3.93 3.80 1qiuB1 PHE 555 H 0.15 0.50 0.30 -0.55 8.34 8.73 1qiuB1 PHE 555 HA -0.40 0.23 0.99 -0.75 4.62 4.68 1qiuB1 PHE 555 HB2 -0.08 -0.05 0.14 -0.04 3.15 3.12 1qiuB1 PHE 555 HB3 -0.82 -0.01 -0.05 -0.04 3.06 2.14 1qiuB1 PHE 555 HD2 -0.07 0.09 -0.11 -0.04 7.28 7.14 1qiuB1 PHE 555 HE2 0.24 0.01 -0.20 -0.04 7.38 7.38 1qiuB1 PHE 555 HZ 0.49 0.01 -0.19 -0.04 7.32 7.59 1qiuB1 THR 556 H -0.41 0.77 0.28 -0.55 8.28 8.37 1qiuB1 THR 556 HA -0.03 0.36 1.24 -0.75 4.39 5.20 1qiuB1 THR 556 HB -0.17 -0.01 0.11 -0.04 4.32 4.22 1qiuB1 THR 556 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.86 1qiuB1 TRP 557 H 0.39 0.67 0.35 -0.55 7.97 8.82 1qiuB1 TRP 557 HA 0.15 0.38 1.06 -0.75 4.62 5.46 1qiuB1 TRP 557 HB2 0.37 -0.04 0.15 -0.04 3.23 3.67 1qiuB1 TRP 557 HB3 0.51 -0.01 -0.07 -0.04 3.23 3.63 1qiuB1 TRP 557 HD1 0.11 0.01 -0.20 -0.04 7.22 7.10 1qiuB1 TRP 557 HE1 0.00 0.00 -0.14 -0.04 10.20 10.02 1qiuB1 TRP 557 HE3 0.17 0.17 -0.10 -0.04 7.59 7.79 1qiuB1 TRP 557 HZ2 0.12 0.02 -0.17 -0.04 7.44 7.37 1qiuB1 TRP 557 HZ3 0.19 0.02 -0.17 -0.04 7.13 7.12 1qiuB1 TRP 557 HH2 0.23 -0.00 -0.18 -0.04 7.19 7.20 1qiuB1 SER 558 H 0.25 0.55 0.37 -0.55 8.46 9.08 1qiuB1 SER 558 HA -0.32 0.28 1.06 -0.75 4.49 4.76 1qiuB1 SER 558 HB2 -0.17 0.11 0.10 -0.04 3.95 3.94 1qiuB1 SER 558 HB3 -0.11 -0.03 -0.11 -0.04 3.93 3.64 1qiuB1 TRP 559 H -0.65 0.65 0.29 -0.55 7.97 7.72 1qiuB1 TRP 559 HA 0.09 0.09 0.71 -0.75 4.62 4.76 1qiuB1 TRP 559 HB2 0.19 -0.01 0.12 -0.04 3.23 3.49 1qiuB1 TRP 559 HB3 0.28 0.04 -0.10 -0.04 3.23 3.41 1qiuB1 TRP 559 HD1 -0.14 0.22 -0.30 -0.04 7.22 6.96 1qiuB1 TRP 559 HE1 0.04 0.03 -0.14 -0.04 10.20 10.09 1qiuB1 TRP 559 HE3 0.25 -0.06 -0.56 -0.04 7.59 7.18 1qiuB1 TRP 559 HZ2 0.06 -0.04 -0.13 -0.04 7.44 7.29 1qiuB1 TRP 559 HZ3 0.18 0.02 -0.25 -0.04 7.13 7.03 1qiuB1 TRP 559 HH2 -0.05 0.04 -0.29 -0.04 7.19 6.86 1qiuB1 GLU 560 H 0.25 0.16 0.12 -0.55 8.60 8.58 1qiuB1 GLU 560 HA -0.00 0.04 0.53 -0.75 4.29 4.11 1qiuB1 GLU 560 HB2 0.03 -0.02 0.16 -0.04 2.09 2.22 1qiuB1 GLU 560 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 1qiuB1 GLU 560 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1qiuB1 GLU 560 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 1qiuB1 SER 561 H -0.06 0.13 0.22 -0.55 8.46 8.21 1qiuB1 SER 561 HA -0.06 0.01 0.34 -0.75 4.49 4.02 1qiuB1 SER 561 HB2 -0.08 0.12 0.12 -0.04 3.95 4.06 1qiuB1 SER 561 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.93 1qiuB1 GLY 562 H 0.06 0.08 0.11 -0.55 8.43 8.13 1qiuB1 GLY 562 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 1qiuB1 GLY 562 HA3 0.02 0.14 0.54 -0.51 4.01 4.19 1qiuB1 LYS 563 H 0.07 0.47 -0.46 -0.55 8.42 7.95 1qiuB1 LYS 563 HA -0.13 0.07 0.67 -0.75 4.32 4.19 1qiuB1 LYS 563 HB2 -0.25 0.29 0.08 -0.04 1.87 1.94 1qiuB1 LYS 563 HB3 -1.41 -0.05 0.02 -0.04 1.79 0.31 1qiuB1 LYS 563 HG2 -0.17 -0.06 0.02 -0.04 1.46 1.21 1qiuB1 LYS 563 HG3 -0.10 0.09 -0.06 -0.04 1.46 1.34 1qiuB1 LYS 563 HD2 -0.19 -0.04 0.06 -0.04 1.69 1.49 1qiuB1 LYS 563 HD3 -0.33 0.01 0.06 -0.04 1.68 1.38 1qiuB1 LYS 563 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 1qiuB1 LYS 563 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1qiuB1 TYR 564 H -0.09 0.14 0.14 -0.55 8.29 7.94 1qiuB1 TYR 564 HA -0.05 -0.04 0.37 -0.75 4.56 4.09 1qiuB1 TYR 564 HB2 -0.44 0.08 0.12 -0.04 3.06 2.79 1qiuB1 TYR 564 HB3 -0.22 -0.04 0.08 -0.04 2.98 2.77 1qiuB1 TYR 564 HD2 -0.76 -0.02 -0.06 -0.04 7.15 6.27 1qiuB1 TYR 564 HE2 -0.06 0.09 0.02 -0.04 6.85 6.86 1qiuB1 THR 565 H 0.07 0.14 -0.04 -0.55 8.28 7.91 1qiuB1 THR 565 HA 0.11 0.20 0.70 -0.75 4.39 4.64 1qiuB1 THR 565 HB 0.06 -0.00 -0.02 -0.04 4.32 4.31 1qiuB1 THR 565 HG23 0.09 0.01 -0.04 -0.04 1.22 1.24 1qiuB1 THR 566 H 0.06 0.06 0.01 -0.55 8.28 7.86 1qiuB1 THR 566 HA 0.04 0.18 0.84 -0.75 4.39 4.70 1qiuB1 THR 566 HB 0.02 0.05 0.15 -0.04 4.32 4.50 1qiuB1 THR 566 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 1qiuB1 GLU 567 H 0.04 0.02 -0.41 -0.55 8.60 7.71 1qiuB1 GLU 567 HA 0.04 0.15 0.58 -0.75 4.29 4.31 1qiuB1 GLU 567 HB2 -0.07 0.07 -0.07 -0.04 2.09 1.98 1qiuB1 GLU 567 HB3 -0.03 0.13 0.03 -0.04 1.99 2.08 1qiuB1 GLU 567 HG2 0.07 -0.25 -0.02 -0.04 2.34 2.09 1qiuB1 GLU 567 HG3 -0.04 0.07 0.02 -0.04 2.34 2.35 1qiuB1 THR 568 H 0.13 0.18 0.15 -0.55 8.28 8.19 1qiuB1 THR 568 HA 0.04 0.12 0.76 -0.75 4.39 4.56 1qiuB1 THR 568 HB 0.10 -0.01 0.03 -0.04 4.32 4.40 1qiuB1 THR 568 HG23 0.03 0.07 -0.03 -0.04 1.22 1.26 1qiuB1 PHE 569 H 0.11 0.19 0.10 -0.55 8.34 8.18 1qiuB1 PHE 569 HA -0.32 0.08 0.48 -0.75 4.62 4.11 1qiuB1 PHE 569 HB2 -0.12 0.03 0.01 -0.04 3.15 3.03 1qiuB1 PHE 569 HB3 -0.12 -0.06 0.14 -0.04 3.06 2.97 1qiuB1 PHE 569 HD2 -0.29 -0.04 -0.20 -0.04 7.28 6.71 1qiuB1 PHE 569 HE2 -0.53 -0.00 -0.20 -0.04 7.38 6.61 1qiuB1 PHE 569 HZ -1.70 0.02 -0.15 -0.04 7.32 5.44 1qiuB1 ALA 570 H -0.80 0.26 0.24 -0.55 8.40 7.55 1qiuB1 ALA 570 HA -0.39 0.27 0.95 -0.75 4.34 4.42 1qiuB1 ALA 570 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1qiuB1 THR 571 H -0.44 0.55 0.30 -0.55 8.28 8.15 1qiuB1 THR 571 HA -0.41 0.13 1.10 -0.75 4.39 4.45 1qiuB1 THR 571 HB -0.20 0.05 0.12 -0.04 4.32 4.26 1qiuB1 THR 571 HG23 -1.41 0.00 -0.18 -0.04 1.22 -0.40 1qiuB1 ASN 572 H -0.03 0.10 0.21 -0.55 8.53 8.25 1qiuB1 ASN 572 HA 0.00 0.12 0.69 -0.75 4.76 4.82 1qiuB1 ASN 572 HB2 0.11 0.00 0.09 -0.04 2.88 3.04 1qiuB1 ASN 572 HB3 0.07 0.04 0.15 -0.04 2.79 3.01 1qiuB1 ASN 572 HD21 0.01 -0.01 -0.26 -0.04 7.03 6.72 1qiuB1 ASN 572 HD22 -0.00 0.09 -0.09 -0.04 7.74 7.70 1qiuB1 SER 573 H 0.06 0.06 0.16 -0.55 8.46 8.20 1qiuB1 SER 573 HA 0.12 0.32 0.59 -0.75 4.49 4.77 1qiuB1 SER 573 HB2 0.07 -0.06 0.09 -0.04 3.95 4.01 1qiuB1 SER 573 HB3 0.09 0.01 -0.02 -0.04 3.93 3.96 1qiuB1 TYR 574 H 0.30 0.55 0.40 -0.55 8.29 9.00 1qiuB1 TYR 574 HA 0.16 0.14 1.01 -0.75 4.56 5.12 1qiuB1 TYR 574 HB2 0.24 0.04 -0.09 -0.04 3.06 3.21 1qiuB1 TYR 574 HB3 0.30 -0.08 0.09 -0.04 2.98 3.25 1qiuB1 TYR 574 HD2 0.22 -0.04 -0.16 -0.04 7.15 7.13 1qiuB1 TYR 574 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.70 1qiuB1 THR 575 H -0.28 0.14 0.17 -0.55 8.28 7.77 1qiuB1 THR 575 HA 0.05 0.34 1.04 -0.75 4.39 5.07 1qiuB1 THR 575 HB -0.10 -0.04 0.14 -0.04 4.32 4.27 1qiuB1 THR 575 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.09 1qiuB1 PHE 576 H -0.07 0.70 0.42 -0.55 8.34 8.84 1qiuB1 PHE 576 HA -0.01 0.05 0.44 -0.75 4.62 4.34 1qiuB1 PHE 576 HB2 0.16 -0.00 0.14 -0.04 3.15 3.41 1qiuB1 PHE 576 HB3 0.14 0.12 -0.17 -0.04 3.06 3.11 1qiuB1 PHE 576 HD2 0.32 0.06 -0.35 -0.04 7.28 7.27 1qiuB1 PHE 576 HE2 0.39 -0.01 -0.24 -0.04 7.38 7.48 1qiuB1 PHE 576 HZ 0.59 -0.01 -0.20 -0.04 7.32 7.67 1qiuB1 SER 577 H 0.28 0.26 0.23 -0.55 8.46 8.67 1qiuB1 SER 577 HA -0.15 0.33 0.95 -0.75 4.49 4.86 1qiuB1 SER 577 HB2 -0.07 0.02 0.07 -0.04 3.95 3.93 1qiuB1 SER 577 HB3 -0.05 -0.04 -0.10 -0.04 3.93 3.70 1qiuB1 TYR 578 H -0.27 0.41 0.32 -0.55 8.29 8.19 1qiuB1 TYR 578 HA 0.19 0.11 0.60 -0.75 4.56 4.70 1qiuB1 TYR 578 HB2 0.14 0.01 0.09 -0.04 3.06 3.26 1qiuB1 TYR 578 HB3 0.10 0.14 -0.15 -0.04 2.98 3.03 1qiuB1 TYR 578 HD2 0.21 0.09 -0.43 -0.04 7.15 6.98 1qiuB1 TYR 578 HE2 0.11 0.03 -0.36 -0.04 6.85 6.59 1qiuB1 ILE 579 H 0.53 0.16 0.17 -0.55 8.25 8.56 1qiuB1 ILE 579 HA 0.08 0.23 0.73 -0.75 4.18 4.46 1qiuB1 ILE 579 HB 0.01 -0.08 0.18 -0.04 1.89 1.96 1qiuB1 ILE 579 HG12 0.05 0.03 0.04 -0.04 1.49 1.57 1qiuB1 ILE 579 HG13 0.19 -0.08 0.10 -0.04 1.21 1.39 1qiuB1 ILE 579 HG23 -0.00 0.06 0.03 -0.04 0.93 0.97 1qiuB1 ILE 579 HD13 -0.06 0.00 0.04 -0.04 0.88 0.82 1qiuB1 ALA 580 H 0.01 0.63 0.27 -0.55 8.40 8.76 1qiuB1 ALA 580 HA 0.18 0.25 0.48 -0.75 4.34 4.49 1qiuB1 ALA 580 HB3 -0.08 0.00 -0.09 -0.04 1.41 1.20 1qiuB1 GLN 581 H 0.01 0.73 0.08 -0.55 8.47 8.74 1qiuB1 GLN 581 HA 0.05 -0.12 0.35 -0.75 4.36 3.88 1qiuB1 GLN 581 HB2 -0.16 0.09 -0.22 -0.04 2.15 1.82 1qiuB1 GLN 581 HB3 -0.12 0.17 0.06 -0.04 2.02 2.09 1qiuB1 GLN 581 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.30 1qiuB1 GLN 581 HG3 0.05 -0.03 -0.28 -0.04 2.39 2.09 1qiuB1 GLN 581 HE21 0.13 -0.06 0.04 -0.04 6.97 7.04 1qiuB1 GLN 581 HE22 0.13 0.02 -0.04 -0.04 7.69 7.76 1qiuB1 GLU 582 H -0.04 0.11 -0.24 -0.55 8.60 7.88 1qiuB1 GLU 582 HA -0.01 0.22 0.47 -0.75 4.29 4.21 1qiuB1 GLU 582 HB2 -0.01 0.00 -0.01 -0.04 2.09 2.03 1qiuB1 GLU 582 HB3 0.01 0.06 -0.26 -0.04 1.99 1.76 1qiuB1 GLU 582 HG2 -0.02 0.02 -0.43 -0.04 2.34 1.87 1qiuB1 GLU 582 HG3 -0.04 0.01 -0.08 -0.04 2.34 2.19