============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 32 1.000 1.218 -7.194 2.732 -99.200 -91.000 PHE 35 1.000 6.011 0.012 -1.714 -99.200 -91.000 TYR 38 0.840 -0.666 2.811 -4.650 -99.200 -91.000 PHE 48 1.000 21.579 -2.032 7.977 -99.200 -91.000 HIS 70 0.900 -0.587 4.800 -8.748 -99.200 -91.000 HIS 74 0.900 1.642 8.713 -1.681 -99.200 -91.000 HIS 77 0.900 8.126 7.391 5.632 -99.200 -91.000 HIS 88 0.900 19.052 -6.981 -5.511 -99.200 -91.000 TYR 107 0.840 3.303 -9.209 5.169 -99.200 -91.000 HIS 113 0.900 -2.890 -13.158 0.082 -99.200 -91.000 PHE 115 1.000 -5.004 -6.192 -5.852 -99.200 -91.000 PHE 123 1.000 -8.062 -6.760 -9.183 -99.200 -91.000 PHE 127 1.000 -10.773 3.964 -9.504 -99.200 -91.000 HIS 134 0.900 -14.957 1.763 -2.104 -99.200 -91.000 PHE 151 1.000 -11.629 7.572 6.782 -99.200 -91.000 PHE 161 1.000 -20.307 8.548 5.806 -99.200 -91.000 PHE 163 1.000 -23.014 4.812 7.217 -99.200 -91.000 PHE 164 1.000 -21.516 2.864 -2.217 -99.200 -91.000 HIS 189 0.900 -6.865 -1.620 3.541 -99.200 -91.000 HIS 191 0.900 -9.415 1.437 14.077 -99.200 -91.000 HIS 197 0.900 -18.019 -8.144 9.892 -99.200 -91.000 HIS 198 0.900 -10.110 -5.527 7.827 -99.200 -91.000 PHE 203 1.000 -6.296 6.884 -2.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2adcA12 GLY 324 H -0.00 0.07 0.03 -0.55 8.43 7.98 2adcA12 GLY 324 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.62 2adcA12 GLY 324 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 2adcA12 ARG 325 H -0.00 0.13 0.07 -0.55 8.46 8.10 2adcA12 ARG 325 HA -0.00 0.10 0.37 -0.75 4.34 4.06 2adcA12 ARG 325 HB2 -0.00 0.01 0.08 -0.04 1.90 1.95 2adcA12 ARG 325 HB3 -0.00 -0.00 0.04 -0.04 1.80 1.80 2adcA12 ARG 325 HG2 -0.00 0.02 -0.07 -0.04 1.67 1.59 2adcA12 ARG 325 HG3 -0.00 -0.01 -0.33 -0.04 1.67 1.29 2adcA12 ARG 325 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2adcA12 ARG 325 HD3 -0.00 0.01 0.09 -0.04 3.22 3.27 2adcA12 ILE 326 H -0.00 0.04 -0.18 -0.55 8.25 7.55 2adcA12 ILE 326 HA -0.00 0.04 0.27 -0.75 4.18 3.74 2adcA12 ILE 326 HB -0.00 0.10 0.12 -0.04 1.89 2.06 2adcA12 ILE 326 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.37 2adcA12 ILE 326 HG13 -0.00 0.07 -0.38 -0.04 1.21 0.85 2adcA12 ILE 326 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.68 2adcA12 ILE 326 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 2adcA12 ALA 327 H -0.00 0.50 0.27 -0.55 8.40 8.62 2adcA12 ALA 327 HA -0.00 0.05 0.37 -0.75 4.34 4.00 2adcA12 ALA 327 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.37 2adcA12 ILE 328 H -0.00 0.68 -0.39 -0.55 8.25 7.99 2adcA12 ILE 328 HA -0.00 0.16 0.66 -0.75 4.18 4.24 2adcA12 ILE 328 HB -0.00 0.10 -0.04 -0.04 1.89 1.91 2adcA12 ILE 328 HG12 -0.00 0.05 0.00 -0.04 1.49 1.50 2adcA12 ILE 328 HG13 -0.00 -0.20 -0.06 -0.04 1.21 0.91 2adcA12 ILE 328 HG23 -0.00 0.00 0.07 -0.04 0.93 0.96 2adcA12 ILE 328 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.83 2adcA12 PRO 329 HA -0.00 0.06 0.25 -0.51 4.44 4.24 2adcA12 PRO 329 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2adcA12 PRO 329 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 2adcA12 PRO 329 HG2 0.00 0.07 0.01 -0.04 2.03 2.07 2adcA12 PRO 329 HG3 0.00 0.03 -0.02 -0.04 2.03 1.99 2adcA12 PRO 329 HD2 0.00 0.12 0.10 -0.04 3.68 3.86 2adcA12 PRO 329 HD3 -0.00 0.17 -0.20 -0.04 3.65 3.58 2adcA12 GLY 330 H -0.00 0.07 -0.45 -0.55 8.43 7.51 2adcA12 GLY 330 HA2 -0.00 0.36 0.68 -0.51 4.01 4.54 2adcA12 GLY 330 HA3 0.00 -0.01 0.18 -0.51 4.01 3.68 2adcA12 LEU 331 H -0.00 0.38 -0.11 -0.55 8.37 8.09 2adcA12 LEU 331 HA -0.00 0.03 0.22 -0.75 4.35 3.84 2adcA12 LEU 331 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.71 2adcA12 LEU 331 HB3 -0.00 0.08 0.15 -0.04 1.64 1.83 2adcA12 LEU 331 HG -0.01 0.02 -0.21 -0.04 1.64 1.40 2adcA12 LEU 331 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2adcA12 LEU 331 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2adcA12 ALA 332 H -0.01 0.10 -0.36 -0.55 8.40 7.59 2adcA12 ALA 332 HA -0.02 0.15 0.80 -0.75 4.34 4.52 2adcA12 ALA 332 HB3 -0.02 0.00 0.02 -0.04 1.41 1.38 2adcA12 GLY 333 H -0.01 0.41 -0.06 -0.55 8.43 8.23 2adcA12 GLY 333 HA2 -0.00 0.05 0.37 -0.51 4.01 3.92 2adcA12 GLY 333 HA3 -0.01 0.21 0.67 -0.51 4.01 4.37 2adcA12 ALA 334 H 0.01 0.20 0.13 -0.55 8.40 8.20 2adcA12 ALA 334 HA 0.00 0.12 0.41 -0.75 4.34 4.12 2adcA12 ALA 334 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2adcA12 GLY 335 H 0.00 0.10 -0.57 -0.55 8.43 7.41 2adcA12 GLY 335 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 2adcA12 GLY 335 HA3 0.01 0.18 0.57 -0.51 4.01 4.26 2adcA12 ASN 336 H 0.01 -0.04 -0.01 -0.55 8.53 7.95 2adcA12 ASN 336 HA 0.02 0.29 0.50 -0.75 4.76 4.81 2adcA12 ASN 336 HB2 0.00 -0.08 -0.12 -0.04 2.88 2.64 2adcA12 ASN 336 HB3 0.00 0.15 0.08 -0.04 2.79 2.98 2adcA12 ASN 336 HD21 -0.03 0.56 0.23 -0.04 7.03 7.74 2adcA12 ASN 336 HD22 -0.03 0.50 0.18 -0.04 7.74 8.35 2adcA12 SER 337 H 0.01 0.18 0.29 -0.55 8.46 8.39 2adcA12 SER 337 HA 0.02 -0.09 0.08 -0.75 4.49 3.76 2adcA12 SER 337 HB2 0.02 0.24 -0.09 -0.04 3.95 4.09 2adcA12 SER 337 HB3 0.02 0.02 -0.16 -0.04 3.93 3.77 2adcA12 VAL 338 H 0.03 0.09 -0.61 -0.55 8.24 7.20 2adcA12 VAL 338 HA 0.05 0.32 0.87 -0.75 4.13 4.61 2adcA12 VAL 338 HB 0.08 -0.11 -0.33 -0.04 2.12 1.72 2adcA12 VAL 338 HG13 0.05 0.03 -0.49 -0.04 0.97 0.52 2adcA12 VAL 338 HG23 0.07 0.02 -0.39 -0.04 0.95 0.61 2adcA12 LEU 339 H 0.06 0.70 0.27 -0.55 8.37 8.86 2adcA12 LEU 339 HA 0.07 0.21 0.91 -0.75 4.35 4.79 2adcA12 LEU 339 HB2 0.17 -0.00 0.12 -0.04 1.64 1.88 2adcA12 LEU 339 HB3 0.21 0.04 -0.17 -0.04 1.64 1.69 2adcA12 LEU 339 HG 0.12 -0.02 -0.15 -0.04 1.64 1.54 2adcA12 LEU 339 HD13 0.22 0.04 -0.09 -0.04 0.93 1.06 2adcA12 LEU 339 HD23 0.05 0.04 -0.25 -0.04 0.89 0.69 2adcA12 LEU 340 H 0.06 0.62 0.32 -0.55 8.37 8.82 2adcA12 LEU 340 HA 0.07 0.17 0.83 -0.75 4.35 4.67 2adcA12 LEU 340 HB2 0.06 -0.09 0.13 -0.04 1.64 1.70 2adcA12 LEU 340 HB3 0.04 -0.02 0.22 -0.04 1.64 1.84 2adcA12 LEU 340 HG 0.05 -0.04 -0.03 -0.04 1.64 1.58 2adcA12 LEU 340 HD13 0.03 -0.01 -0.28 -0.04 0.93 0.64 2adcA12 LEU 340 HD23 0.05 0.04 -0.00 -0.04 0.89 0.93 2adcA12 VAL 341 H 0.04 0.58 0.19 -0.55 8.24 8.51 2adcA12 VAL 341 HA 0.10 0.29 0.95 -0.75 4.13 4.72 2adcA12 VAL 341 HB 0.03 -0.11 -0.01 -0.04 2.12 1.99 2adcA12 VAL 341 HG13 0.18 0.02 -0.09 -0.04 0.97 1.03 2adcA12 VAL 341 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 2adcA12 SER 342 H 0.07 0.79 0.30 -0.55 8.46 9.07 2adcA12 SER 342 HA 0.02 0.32 0.99 -0.75 4.49 5.06 2adcA12 SER 342 HB2 0.02 -0.02 -0.16 -0.04 3.95 3.76 2adcA12 SER 342 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.87 2adcA12 ASN 343 H 0.01 0.33 0.26 -0.55 8.53 8.58 2adcA12 ASN 343 HA 0.01 0.06 0.33 -0.75 4.76 4.40 2adcA12 ASN 343 HB2 0.03 -0.07 -0.15 -0.04 2.88 2.64 2adcA12 ASN 343 HB3 0.05 0.07 0.01 -0.04 2.79 2.88 2adcA12 ASN 343 HD21 0.04 -0.03 0.11 -0.04 7.03 7.10 2adcA12 ASN 343 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 2adcA12 LEU 344 H 0.04 0.17 -0.57 -0.55 8.37 7.47 2adcA12 LEU 344 HA 0.25 -0.00 0.37 -0.75 4.35 4.21 2adcA12 LEU 344 HB2 0.15 -0.03 -0.16 -0.04 1.64 1.56 2adcA12 LEU 344 HB3 0.15 0.02 -0.15 -0.04 1.64 1.62 2adcA12 LEU 344 HG -0.00 0.07 -0.29 -0.04 1.64 1.37 2adcA12 LEU 344 HD13 -0.02 -0.00 -0.36 -0.04 0.93 0.51 2adcA12 LEU 344 HD23 0.03 -0.02 -0.46 -0.04 0.89 0.40 2adcA12 ASN 345 H -0.80 0.09 0.07 -0.55 8.53 7.35 2adcA12 ASN 345 HA -0.18 0.16 0.35 -0.75 4.76 4.33 2adcA12 ASN 345 HB2 -0.33 0.10 0.02 -0.04 2.88 2.63 2adcA12 ASN 345 HB3 -0.91 -0.09 0.14 -0.04 2.79 1.90 2adcA12 ASN 345 HD21 -0.02 0.52 0.09 -0.04 7.03 7.59 2adcA12 ASN 345 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.63 2adcA12 PRO 346 HA -0.06 0.07 0.23 -0.51 4.44 4.16 2adcA12 PRO 346 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 2adcA12 PRO 346 HB3 -0.04 0.04 0.15 -0.04 2.02 2.12 2adcA12 PRO 346 HG2 -0.06 0.04 0.13 -0.04 2.03 2.10 2adcA12 PRO 346 HG3 -0.08 0.06 0.16 -0.04 2.03 2.14 2adcA12 PRO 346 HD2 -0.07 0.02 0.20 -0.04 3.68 3.79 2adcA12 PRO 346 HD3 -0.09 0.31 0.33 -0.04 3.65 4.16 2adcA12 GLU 347 H -0.07 0.11 -0.26 -0.55 8.60 7.84 2adcA12 GLU 347 HA -0.02 0.09 0.42 -0.75 4.29 4.03 2adcA12 GLU 347 HB2 -0.03 0.01 -0.00 -0.04 2.09 2.03 2adcA12 GLU 347 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 2adcA12 GLU 347 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 2adcA12 GLU 347 HG3 -0.02 0.02 0.01 -0.04 2.34 2.32 2adcA12 ARG 348 H -0.08 0.13 -0.39 -0.55 8.46 7.57 2adcA12 ARG 348 HA 0.02 0.16 0.73 -0.75 4.34 4.50 2adcA12 ARG 348 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.82 2adcA12 ARG 348 HB3 0.08 -0.03 0.05 -0.04 1.80 1.86 2adcA12 ARG 348 HG2 -0.01 -0.15 -0.35 -0.04 1.67 1.12 2adcA12 ARG 348 HG3 0.03 0.08 -0.03 -0.04 1.67 1.71 2adcA12 ARG 348 HD2 0.02 0.19 -0.05 -0.04 3.22 3.33 2adcA12 ARG 348 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.09 2adcA12 VAL 349 H -0.07 0.31 0.09 -0.55 8.24 8.03 2adcA12 VAL 349 HA 0.18 -0.00 0.50 -0.75 4.13 4.05 2adcA12 VAL 349 HB -0.05 0.02 -0.09 -0.04 2.12 1.97 2adcA12 VAL 349 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 2adcA12 VAL 349 HG23 0.13 -0.03 -0.14 -0.04 0.95 0.88 2adcA12 THR 350 H 0.10 0.13 0.15 -0.55 8.28 8.12 2adcA12 THR 350 HA 0.05 0.22 0.38 -0.75 4.39 4.28 2adcA12 THR 350 HB 0.05 0.24 0.07 -0.04 4.32 4.63 2adcA12 THR 350 HG23 0.07 -0.05 -0.01 -0.04 1.22 1.19 2adcA12 PRO 351 HA 0.08 0.04 0.40 -0.51 4.44 4.45 2adcA12 PRO 351 HB2 0.09 0.05 0.06 -0.04 2.28 2.43 2adcA12 PRO 351 HB3 0.13 0.07 0.11 -0.04 2.02 2.28 2adcA12 PRO 351 HG2 0.03 0.15 0.14 -0.04 2.03 2.31 2adcA12 PRO 351 HG3 0.04 0.05 -0.05 -0.04 2.03 2.03 2adcA12 PRO 351 HD2 0.04 0.18 0.21 -0.04 3.68 4.07 2adcA12 PRO 351 HD3 0.04 0.17 0.06 -0.04 3.65 3.88 2adcA12 GLN 352 H 0.08 0.15 -0.29 -0.55 8.47 7.86 2adcA12 GLN 352 HA 0.13 0.08 0.35 -0.75 4.36 4.17 2adcA12 GLN 352 HB2 0.07 0.00 0.05 -0.04 2.15 2.23 2adcA12 GLN 352 HB3 0.07 0.14 -0.01 -0.04 2.02 2.19 2adcA12 GLN 352 HG2 0.05 0.01 -0.00 -0.04 2.40 2.41 2adcA12 GLN 352 HG3 0.04 -0.07 0.03 -0.04 2.39 2.35 2adcA12 GLN 352 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2adcA12 GLN 352 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 2adcA12 SER 353 H 0.10 0.18 -0.17 -0.55 8.46 8.03 2adcA12 SER 353 HA 0.11 0.21 0.44 -0.75 4.49 4.49 2adcA12 SER 353 HB2 0.11 -0.06 0.16 -0.04 3.95 4.11 2adcA12 SER 353 HB3 0.11 -0.01 0.06 -0.04 3.93 4.05 2adcA12 LEU 354 H 0.12 0.40 -0.04 -0.55 8.37 8.30 2adcA12 LEU 354 HA 0.22 0.01 0.47 -0.75 4.35 4.29 2adcA12 LEU 354 HB2 0.05 0.08 0.10 -0.04 1.64 1.82 2adcA12 LEU 354 HB3 -0.15 -0.02 -0.08 -0.04 1.64 1.36 2adcA12 LEU 354 HG 0.10 -0.00 -0.03 -0.04 1.64 1.67 2adcA12 LEU 354 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2adcA12 LEU 354 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.87 2adcA12 PHE 355 H 0.17 0.63 -0.15 -0.55 8.34 8.43 2adcA12 PHE 355 HA -0.13 -0.08 0.27 -0.75 4.62 3.92 2adcA12 PHE 355 HB2 -0.23 0.00 0.05 -0.04 3.15 2.94 2adcA12 PHE 355 HB3 -0.10 0.11 0.10 -0.04 3.06 3.12 2adcA12 PHE 355 HD2 -0.52 0.03 -0.28 -0.04 7.28 6.48 2adcA12 PHE 355 HE2 -0.41 0.15 -0.37 -0.04 7.38 6.71 2adcA12 PHE 355 HZ -0.15 -0.00 -0.08 -0.04 7.32 7.05 2adcA12 ILE 356 H 0.17 0.59 -0.18 -0.55 8.25 8.29 2adcA12 ILE 356 HA -0.06 0.04 0.46 -0.75 4.18 3.87 2adcA12 ILE 356 HB 0.09 0.10 0.21 -0.04 1.89 2.25 2adcA12 ILE 356 HG12 0.13 0.22 0.02 -0.04 1.49 1.83 2adcA12 ILE 356 HG13 -0.12 -0.07 0.03 -0.04 1.21 1.00 2adcA12 ILE 356 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2adcA12 ILE 356 HD13 0.19 -0.03 -0.03 -0.04 0.88 0.97 2adcA12 LEU 357 H 0.11 0.60 -0.11 -0.55 8.37 8.42 2adcA12 LEU 357 HA 0.03 0.05 0.38 -0.75 4.35 4.06 2adcA12 LEU 357 HB2 0.31 0.07 0.26 -0.04 1.64 2.24 2adcA12 LEU 357 HB3 0.23 -0.04 0.04 -0.04 1.64 1.82 2adcA12 LEU 357 HG 0.15 0.11 0.06 -0.04 1.64 1.92 2adcA12 LEU 357 HD13 0.20 -0.03 -0.05 -0.04 0.93 1.00 2adcA12 LEU 357 HD23 0.24 -0.00 -0.00 -0.04 0.89 1.08 2adcA12 PHE 358 H 0.49 0.55 0.09 -0.55 8.34 8.91 2adcA12 PHE 358 HA 0.16 -0.00 0.33 -0.75 4.62 4.35 2adcA12 PHE 358 HB2 -0.08 0.15 0.00 -0.04 3.15 3.18 2adcA12 PHE 358 HB3 -0.05 -0.07 -0.08 -0.04 3.06 2.81 2adcA12 PHE 358 HD2 0.02 0.06 0.01 -0.04 7.28 7.34 2adcA12 PHE 358 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.25 2adcA12 PHE 358 HZ 0.01 0.01 -0.12 -0.04 7.32 7.19 2adcA12 GLY 359 H -0.11 0.47 -0.55 -0.55 8.43 7.69 2adcA12 GLY 359 HA2 -0.32 -0.38 0.55 -0.51 4.01 3.35 2adcA12 GLY 359 HA3 -0.48 0.33 0.37 -0.51 4.01 3.72 2adcA12 VAL 360 H -0.16 0.58 -0.10 -0.55 8.24 8.01 2adcA12 VAL 360 HA -0.01 0.03 0.68 -0.75 4.13 4.07 2adcA12 VAL 360 HB -0.39 0.11 0.27 -0.04 2.12 2.06 2adcA12 VAL 360 HG13 -0.23 -0.03 0.00 -0.04 0.97 0.68 2adcA12 VAL 360 HG23 -0.24 0.02 0.10 -0.04 0.95 0.79 2adcA12 TYR 361 H -0.23 0.44 0.03 -0.55 8.29 7.98 2adcA12 TYR 361 HA -0.01 0.05 0.37 -0.75 4.56 4.21 2adcA12 TYR 361 HB2 -0.06 0.01 0.11 -0.04 3.06 3.08 2adcA12 TYR 361 HB3 -0.01 -0.05 -0.06 -0.04 2.98 2.82 2adcA12 TYR 361 HD2 -0.24 -0.03 -0.19 -0.04 7.15 6.65 2adcA12 TYR 361 HE2 -0.42 -0.02 -0.05 -0.04 6.85 6.32 2adcA12 GLY 362 H 0.15 0.42 -0.09 -0.55 8.43 8.36 2adcA12 GLY 362 HA2 0.14 0.06 0.71 -0.51 4.01 4.42 2adcA12 GLY 362 HA3 0.11 0.00 0.08 -0.51 4.01 3.69 2adcA12 ASP 363 H 0.02 0.17 0.13 -0.55 8.40 8.18 2adcA12 ASP 363 HA -0.31 0.08 0.50 -0.75 4.63 4.15 2adcA12 ASP 363 HB2 -0.31 -0.01 0.01 -0.04 2.71 2.37 2adcA12 ASP 363 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 2adcA12 VAL 364 H -0.48 0.11 0.01 -0.55 8.24 7.33 2adcA12 VAL 364 HA -0.11 0.04 0.50 -0.75 4.13 3.80 2adcA12 VAL 364 HB -1.00 0.02 -0.01 -0.04 2.12 1.09 2adcA12 VAL 364 HG13 -0.04 0.01 -0.31 -0.04 0.97 0.58 2adcA12 VAL 364 HG23 -0.20 -0.02 -0.21 -0.04 0.95 0.48 2adcA12 GLN 365 H -0.02 0.65 0.41 -0.55 8.47 8.96 2adcA12 GLN 365 HA 0.03 0.09 0.74 -0.75 4.36 4.47 2adcA12 GLN 365 HB2 0.01 0.05 0.01 -0.04 2.15 2.18 2adcA12 GLN 365 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 2adcA12 GLN 365 HG2 -0.01 -0.03 -0.34 -0.04 2.40 1.97 2adcA12 GLN 365 HG3 -0.00 0.05 -0.13 -0.04 2.39 2.26 2adcA12 GLN 365 HE21 -0.05 0.46 -0.21 -0.04 6.97 7.13 2adcA12 GLN 365 HE22 -0.04 -0.20 -0.14 -0.04 7.69 7.27 2adcA12 ARG 366 H 0.04 0.42 0.29 -0.55 8.46 8.66 2adcA12 ARG 366 HA 0.20 0.22 0.50 -0.75 4.34 4.50 2adcA12 ARG 366 HB2 0.05 -0.15 -0.02 -0.04 1.90 1.74 2adcA12 ARG 366 HB3 0.07 0.07 -0.02 -0.04 1.80 1.87 2adcA12 ARG 366 HG2 0.08 0.32 0.12 -0.04 1.67 2.15 2adcA12 ARG 366 HG3 0.05 -0.08 -0.35 -0.04 1.67 1.25 2adcA12 ARG 366 HD2 0.03 -0.12 0.01 -0.04 3.22 3.09 2adcA12 ARG 366 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 2adcA12 VAL 367 H 0.17 0.65 0.16 -0.55 8.24 8.66 2adcA12 VAL 367 HA 0.02 0.06 0.83 -0.75 4.13 4.28 2adcA12 VAL 367 HB 0.18 0.00 0.10 -0.04 2.12 2.37 2adcA12 VAL 367 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.77 2adcA12 VAL 367 HG23 0.14 0.01 -0.20 -0.04 0.95 0.85 2adcA12 LYS 368 H 0.00 0.36 0.14 -0.55 8.42 8.37 2adcA12 LYS 368 HA 0.02 0.29 0.69 -0.75 4.32 4.57 2adcA12 LYS 368 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2adcA12 LYS 368 HB3 0.00 -0.04 0.21 -0.04 1.79 1.92 2adcA12 LYS 368 HG2 0.02 -0.07 -0.16 -0.04 1.46 1.21 2adcA12 LYS 368 HG3 0.02 0.16 0.19 -0.04 1.46 1.79 2adcA12 LYS 368 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 2adcA12 LYS 368 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 2adcA12 LYS 368 HE2 0.01 0.04 -0.02 -0.04 2.99 2.99 2adcA12 LYS 368 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.81 2adcA12 ILE 369 H 0.02 0.56 0.16 -0.55 8.25 8.44 2adcA12 ILE 369 HA -0.01 0.08 0.92 -0.75 4.18 4.42 2adcA12 ILE 369 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 2adcA12 ILE 369 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 2adcA12 ILE 369 HG13 0.02 0.01 -0.09 -0.04 1.21 1.11 2adcA12 ILE 369 HG23 -0.01 0.03 -0.19 -0.04 0.93 0.71 2adcA12 ILE 369 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.69 2adcA12 LEU 370 H -0.03 0.64 0.28 -0.55 8.37 8.72 2adcA12 LEU 370 HA 0.17 0.05 0.52 -0.75 4.35 4.34 2adcA12 LEU 370 HB2 -0.08 0.04 0.04 -0.04 1.64 1.59 2adcA12 LEU 370 HB3 0.10 -0.05 0.03 -0.04 1.64 1.68 2adcA12 LEU 370 HG 0.02 0.04 -0.18 -0.04 1.64 1.47 2adcA12 LEU 370 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 2adcA12 LEU 370 HD23 0.08 0.01 -0.12 -0.04 0.89 0.81 2adcA12 PHE 371 H 0.17 0.44 0.12 -0.55 8.34 8.52 2adcA12 PHE 371 HA -0.00 0.07 0.25 -0.75 4.62 4.18 2adcA12 PHE 371 HB2 -0.00 -0.11 0.18 -0.04 3.15 3.17 2adcA12 PHE 371 HB3 -0.01 0.07 0.06 -0.04 3.06 3.14 2adcA12 PHE 371 HD2 -0.00 -0.10 -0.14 -0.04 7.28 7.00 2adcA12 PHE 371 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 2adcA12 PHE 371 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 2adcA12 ASN 372 H 0.25 0.10 0.15 -0.55 8.53 8.48 2adcA12 ASN 372 HA -0.01 0.16 0.46 -0.75 4.76 4.62 2adcA12 ASN 372 HB2 0.11 -0.07 0.18 -0.04 2.88 3.05 2adcA12 ASN 372 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 2adcA12 ASN 372 HD21 0.09 -0.03 0.08 -0.04 7.03 7.13 2adcA12 ASN 372 HD22 0.05 0.04 0.03 -0.04 7.74 7.82 2adcA12 LYS 373 H 0.11 0.05 0.06 -0.55 8.42 8.08 2adcA12 LYS 373 HA -0.03 0.13 0.28 -0.75 4.32 3.94 2adcA12 LYS 373 HB2 0.19 -0.02 0.06 -0.04 1.87 2.06 2adcA12 LYS 373 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 2adcA12 LYS 373 HG2 0.05 0.05 0.01 -0.04 1.46 1.53 2adcA12 LYS 373 HG3 0.12 -0.09 0.07 -0.04 1.46 1.51 2adcA12 LYS 373 HD2 0.07 0.01 0.02 -0.04 1.69 1.74 2adcA12 LYS 373 HD3 0.13 -0.01 0.02 -0.04 1.68 1.78 2adcA12 LYS 373 HE2 0.06 0.02 0.00 -0.04 2.99 3.03 2adcA12 LYS 373 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 2adcA12 LYS 374 H -0.71 0.10 -0.23 -0.55 8.42 7.03 2adcA12 LYS 374 HA -0.19 0.09 0.39 -0.75 4.32 3.85 2adcA12 LYS 374 HB2 -1.45 0.03 0.09 -0.04 1.87 0.49 2adcA12 LYS 374 HB3 -0.42 -0.01 0.03 -0.04 1.79 1.35 2adcA12 LYS 374 HG2 -0.08 -0.04 -0.01 -0.04 1.46 1.29 2adcA12 LYS 374 HG3 -0.08 -0.02 0.01 -0.04 1.46 1.32 2adcA12 LYS 374 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.61 2adcA12 LYS 374 HD3 -0.07 0.05 0.11 -0.04 1.68 1.73 2adcA12 LYS 374 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2adcA12 LYS 374 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2adcA12 GLU 375 H -0.21 0.23 -0.30 -0.55 8.60 7.78 2adcA12 GLU 375 HA -0.09 0.13 0.26 -0.75 4.29 3.84 2adcA12 GLU 375 HB2 -0.06 0.07 -0.07 -0.04 2.09 2.00 2adcA12 GLU 375 HB3 -0.04 -0.16 0.15 -0.04 1.99 1.90 2adcA12 GLU 375 HG2 -0.06 0.14 0.05 -0.04 2.34 2.43 2adcA12 GLU 375 HG3 -0.07 0.05 -0.10 -0.04 2.34 2.18 2adcA12 ASN 376 H -0.16 0.16 -0.26 -0.55 8.53 7.72 2adcA12 ASN 376 HA -0.02 0.28 1.04 -0.75 4.76 5.31 2adcA12 ASN 376 HB2 -0.10 -0.03 -0.03 -0.04 2.88 2.67 2adcA12 ASN 376 HB3 -0.03 -0.03 0.05 -0.04 2.79 2.75 2adcA12 ASN 376 HD21 -0.06 0.48 -0.19 -0.04 7.03 7.22 2adcA12 ASN 376 HD22 -0.02 -0.13 0.02 -0.04 7.74 7.57 2adcA12 ALA 377 H -0.00 0.71 0.46 -0.55 8.40 9.02 2adcA12 ALA 377 HA -0.01 0.11 0.69 -0.75 4.34 4.38 2adcA12 ALA 377 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.31 2adcA12 LEU 378 H -0.01 0.58 0.22 -0.55 8.37 8.61 2adcA12 LEU 378 HA 0.04 0.16 0.79 -0.75 4.35 4.58 2adcA12 LEU 378 HB2 0.02 0.03 -0.29 -0.04 1.64 1.36 2adcA12 LEU 378 HB3 -0.00 0.04 0.10 -0.04 1.64 1.73 2adcA12 LEU 378 HG 0.12 -0.04 -0.09 -0.04 1.64 1.60 2adcA12 LEU 378 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 2adcA12 LEU 378 HD23 0.04 -0.01 -0.35 -0.04 0.89 0.54 2adcA12 VAL 379 H 0.01 0.61 0.18 -0.55 8.24 8.50 2adcA12 VAL 379 HA -0.03 0.16 0.86 -0.75 4.13 4.37 2adcA12 VAL 379 HB -0.13 0.09 0.04 -0.04 2.12 2.09 2adcA12 VAL 379 HG13 -0.18 -0.01 -0.12 -0.04 0.97 0.62 2adcA12 VAL 379 HG23 -0.24 0.01 -0.09 -0.04 0.95 0.59 2adcA12 GLN 380 H 0.01 0.42 0.18 -0.55 8.47 8.53 2adcA12 GLN 380 HA 0.03 0.14 0.65 -0.75 4.36 4.42 2adcA12 GLN 380 HB2 0.03 -0.08 0.01 -0.04 2.15 2.07 2adcA12 GLN 380 HB3 0.03 -0.12 0.22 -0.04 2.02 2.11 2adcA12 GLN 380 HG2 0.02 0.11 -0.10 -0.04 2.40 2.39 2adcA12 GLN 380 HG3 0.03 0.17 0.00 -0.04 2.39 2.54 2adcA12 GLN 380 HE21 0.02 0.47 0.21 -0.04 6.97 7.63 2adcA12 GLN 380 HE22 0.02 -0.10 0.05 -0.04 7.69 7.61 2adcA12 MET 381 H 0.03 0.60 0.37 -0.55 8.47 8.93 2adcA12 MET 381 HA -0.01 0.02 0.77 -0.75 4.52 4.55 2adcA12 MET 381 HB2 0.05 0.08 0.04 -0.04 2.15 2.28 2adcA12 MET 381 HB3 0.05 0.02 -0.02 -0.04 2.03 2.04 2adcA12 MET 381 HG2 0.06 -0.06 -0.27 -0.04 2.63 2.33 2adcA12 MET 381 HG3 0.09 0.07 -0.09 -0.04 2.56 2.59 2adcA12 MET 381 HE3 0.12 0.01 -0.32 -0.04 2.10 1.87 2adcA12 ALA 382 H 0.01 0.50 0.25 -0.55 8.40 8.61 2adcA12 ALA 382 HA 0.01 0.06 0.44 -0.75 4.34 4.09 2adcA12 ALA 382 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 2adcA12 ASP 383 H 0.03 0.14 0.05 -0.55 8.40 8.06 2adcA12 ASP 383 HA 0.02 0.25 0.43 -0.75 4.63 4.57 2adcA12 ASP 383 HB2 0.01 0.05 0.23 -0.04 2.71 2.97 2adcA12 ASP 383 HB3 0.02 0.16 -0.16 -0.04 2.70 2.68 2adcA12 GLY 384 H 0.01 0.29 0.19 -0.55 8.43 8.37 2adcA12 GLY 384 HA2 0.01 0.04 0.45 -0.51 4.01 4.01 2adcA12 GLY 384 HA3 0.01 0.15 0.39 -0.51 4.01 4.05 2adcA12 ASN 385 H 0.01 0.11 -0.06 -0.55 8.53 8.04 2adcA12 ASN 385 HA -0.01 0.10 0.53 -0.75 4.76 4.63 2adcA12 ASN 385 HB2 -0.00 0.02 0.12 -0.04 2.88 2.98 2adcA12 ASN 385 HB3 0.00 -0.04 0.11 -0.04 2.79 2.82 2adcA12 ASN 385 HD21 0.00 -0.08 -0.03 -0.04 7.03 6.88 2adcA12 ASN 385 HD22 -0.00 0.48 0.11 -0.04 7.74 8.29 2adcA12 GLN 386 H 0.01 0.05 -0.17 -0.55 8.47 7.82 2adcA12 GLN 386 HA 0.03 0.13 0.40 -0.75 4.36 4.17 2adcA12 GLN 386 HB2 0.03 -0.08 0.19 -0.04 2.15 2.25 2adcA12 GLN 386 HB3 0.06 0.09 0.16 -0.04 2.02 2.28 2adcA12 GLN 386 HG2 0.03 0.11 0.13 -0.04 2.40 2.63 2adcA12 GLN 386 HG3 0.01 -0.08 0.04 -0.04 2.39 2.33 2adcA12 GLN 386 HE21 0.02 -0.12 -0.01 -0.04 6.97 6.82 2adcA12 GLN 386 HE22 0.03 0.08 -0.10 -0.04 7.69 7.66 2adcA12 ALA 387 H 0.02 0.52 -0.14 -0.55 8.40 8.27 2adcA12 ALA 387 HA 0.05 0.02 0.41 -0.75 4.34 4.07 2adcA12 ALA 387 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 2adcA12 GLN 388 H -0.01 0.55 -0.12 -0.55 8.47 8.35 2adcA12 GLN 388 HA -0.04 -0.02 0.35 -0.75 4.36 3.91 2adcA12 GLN 388 HB2 -0.02 0.07 0.18 -0.04 2.15 2.34 2adcA12 GLN 388 HB3 -0.03 0.08 0.17 -0.04 2.02 2.20 2adcA12 GLN 388 HG2 -0.05 0.01 -0.01 -0.04 2.40 2.30 2adcA12 GLN 388 HG3 -0.04 -0.04 0.07 -0.04 2.39 2.34 2adcA12 GLN 388 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 2adcA12 GLN 388 HE22 -0.04 0.01 0.00 -0.04 7.69 7.62 2adcA12 LEU 389 H -0.03 0.55 -0.18 -0.55 8.37 8.17 2adcA12 LEU 389 HA -0.13 0.03 0.56 -0.75 4.35 4.06 2adcA12 LEU 389 HB2 -0.01 0.03 0.11 -0.04 1.64 1.72 2adcA12 LEU 389 HB3 0.03 0.10 0.15 -0.04 1.64 1.88 2adcA12 LEU 389 HG 0.00 -0.07 0.01 -0.04 1.64 1.54 2adcA12 LEU 389 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2adcA12 LEU 389 HD23 0.20 -0.01 -0.02 -0.04 0.89 1.02 2adcA12 ALA 390 H -0.02 0.66 -0.06 -0.55 8.40 8.43 2adcA12 ALA 390 HA -0.29 0.01 0.41 -0.75 4.34 3.71 2adcA12 ALA 390 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 2adcA12 MET 391 H -0.12 0.66 -0.18 -0.55 8.47 8.29 2adcA12 MET 391 HA -0.16 -0.05 0.35 -0.75 4.52 3.91 2adcA12 MET 391 HB2 -0.05 -0.02 -0.03 -0.04 2.15 2.01 2adcA12 MET 391 HB3 -0.08 0.15 0.09 -0.04 2.03 2.15 2adcA12 MET 391 HG2 -0.08 0.03 -0.20 -0.04 2.63 2.34 2adcA12 MET 391 HG3 -0.04 -0.05 -0.16 -0.04 2.56 2.26 2adcA12 MET 391 HE3 -0.01 -0.04 -0.15 -0.04 2.10 1.86 2adcA12 SER 392 H -0.18 0.41 -0.26 -0.55 8.46 7.88 2adcA12 SER 392 HA -0.18 -0.01 0.36 -0.75 4.49 3.90 2adcA12 SER 392 HB2 -0.19 0.06 0.20 -0.04 3.95 3.97 2adcA12 SER 392 HB3 -0.40 0.10 0.20 -0.04 3.93 3.79 2adcA12 HIS 393 H -0.39 0.47 -0.15 -0.55 8.41 7.80 2adcA12 HIS 393 HA -0.29 0.04 0.54 -0.75 4.63 4.18 2adcA12 HIS 393 HB2 -1.12 0.04 0.12 -0.04 3.26 2.26 2adcA12 HIS 393 HB3 -0.84 -0.05 0.01 -0.04 3.20 2.29 2adcA12 HIS 393 HD2 -0.14 -0.00 0.04 -0.04 6.97 6.82 2adcA12 HIS 393 HE1 -0.01 -0.05 -0.07 -0.04 7.75 7.58 2adcA12 LEU 394 H -0.42 0.62 -0.01 -0.55 8.37 8.01 2adcA12 LEU 394 HA -0.42 0.04 0.39 -0.75 4.35 3.60 2adcA12 LEU 394 HB2 -0.52 0.12 -0.00 -0.04 1.64 1.20 2adcA12 LEU 394 HB3 -0.33 -0.12 0.01 -0.04 1.64 1.15 2adcA12 LEU 394 HG -0.88 0.04 -0.06 -0.04 1.64 0.70 2adcA12 LEU 394 HD13 -0.89 -0.04 -0.11 -0.04 0.93 -0.15 2adcA12 LEU 394 HD23 -0.35 -0.01 -0.07 -0.04 0.89 0.42 2adcA12 ASN 395 H -0.16 0.54 -0.08 -0.55 8.53 8.29 2adcA12 ASN 395 HA -0.03 0.12 0.49 -0.75 4.76 4.58 2adcA12 ASN 395 HB2 -0.07 -0.01 0.16 -0.04 2.88 2.92 2adcA12 ASN 395 HB3 -0.07 0.05 0.16 -0.04 2.79 2.89 2adcA12 ASN 395 HD21 -0.03 0.02 -0.16 -0.04 7.03 6.82 2adcA12 ASN 395 HD22 -0.01 -0.08 -0.05 -0.04 7.74 7.55 2adcA12 GLY 396 H 0.01 0.55 0.33 -0.55 8.43 8.78 2adcA12 GLY 396 HA2 0.02 -0.15 0.32 -0.51 4.01 3.70 2adcA12 GLY 396 HA3 0.01 0.12 0.58 -0.51 4.01 4.21 2adcA12 HIS 397 H 0.08 0.53 -0.11 -0.55 8.41 8.37 2adcA12 HIS 397 HA -0.03 0.12 0.26 -0.75 4.63 4.22 2adcA12 HIS 397 HB2 -0.08 0.16 0.10 -0.04 3.26 3.40 2adcA12 HIS 397 HB3 -0.06 -0.05 0.08 -0.04 3.20 3.13 2adcA12 HIS 397 HD2 0.01 -0.05 -0.03 -0.04 6.97 6.86 2adcA12 HIS 397 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 2adcA12 LYS 398 H 0.02 0.08 -0.66 -0.55 8.42 7.30 2adcA12 LYS 398 HA -0.00 0.18 0.26 -0.75 4.32 4.00 2adcA12 LYS 398 HB2 -0.03 0.10 -0.17 -0.04 1.87 1.73 2adcA12 LYS 398 HB3 -0.08 0.07 0.05 -0.04 1.79 1.79 2adcA12 LYS 398 HG2 -0.01 -0.03 -0.26 -0.04 1.46 1.12 2adcA12 LYS 398 HG3 0.01 -0.02 -0.23 -0.04 1.46 1.18 2adcA12 LYS 398 HD2 0.00 0.01 -0.09 -0.04 1.69 1.58 2adcA12 LYS 398 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.57 2adcA12 LYS 398 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2adcA12 LYS 398 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2adcA12 LEU 399 H -0.19 0.66 0.23 -0.55 8.37 8.52 2adcA12 LEU 399 HA -0.10 0.06 0.36 -0.75 4.35 3.92 2adcA12 LEU 399 HB2 -0.07 0.06 0.05 -0.04 1.64 1.64 2adcA12 LEU 399 HB3 -0.08 0.08 0.04 -0.04 1.64 1.63 2adcA12 LEU 399 HG -0.61 -0.03 -0.16 -0.04 1.64 0.80 2adcA12 LEU 399 HD13 -0.16 0.02 -0.04 -0.04 0.93 0.71 2adcA12 LEU 399 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 2adcA12 HIS 400 H -0.35 0.11 0.23 -0.55 8.41 7.86 2adcA12 HIS 400 HA 0.02 0.11 0.43 -0.75 4.63 4.43 2adcA12 HIS 400 HB2 0.02 -0.02 0.14 -0.04 3.26 3.36 2adcA12 HIS 400 HB3 0.03 0.07 0.04 -0.04 3.20 3.30 2adcA12 HIS 400 HD2 0.03 0.05 -0.15 -0.04 6.97 6.86 2adcA12 HIS 400 HE1 0.07 0.00 -0.05 -0.04 7.75 7.73 2adcA12 GLY 401 H 0.08 0.35 -0.73 -0.55 8.43 7.58 2adcA12 GLY 401 HA2 0.05 -0.01 0.14 -0.51 4.01 3.67 2adcA12 GLY 401 HA3 0.07 0.10 0.47 -0.51 4.01 4.14 2adcA12 LYS 402 H 0.18 0.36 0.11 -0.55 8.42 8.51 2adcA12 LYS 402 HA 0.06 0.20 0.83 -0.75 4.32 4.66 2adcA12 LYS 402 HB2 0.23 -0.14 -0.01 -0.04 1.87 1.91 2adcA12 LYS 402 HB3 0.09 0.16 -0.03 -0.04 1.79 1.97 2adcA12 LYS 402 HG2 0.06 -0.02 -0.39 -0.04 1.46 1.08 2adcA12 LYS 402 HG3 -0.00 -0.03 -0.11 -0.04 1.46 1.28 2adcA12 LYS 402 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 2adcA12 LYS 402 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2adcA12 LYS 402 HE2 0.04 0.09 0.19 -0.04 2.99 3.26 2adcA12 LYS 402 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 2adcA12 PRO 403 HA 0.03 0.05 0.54 -0.51 4.44 4.55 2adcA12 PRO 403 HB2 0.02 0.03 0.12 -0.04 2.28 2.41 2adcA12 PRO 403 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2adcA12 PRO 403 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 2adcA12 PRO 403 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 2adcA12 PRO 403 HD2 0.04 0.13 0.18 -0.04 3.68 3.99 2adcA12 PRO 403 HD3 0.03 0.15 0.18 -0.04 3.65 3.98 2adcA12 ILE 404 H 0.06 0.32 0.12 -0.55 8.25 8.21 2adcA12 ILE 404 HA 0.09 0.16 0.34 -0.75 4.18 4.02 2adcA12 ILE 404 HB 0.06 -0.01 0.17 -0.04 1.89 2.08 2adcA12 ILE 404 HG12 0.06 -0.06 -0.05 -0.04 1.49 1.40 2adcA12 ILE 404 HG13 0.19 0.05 -0.09 -0.04 1.21 1.31 2adcA12 ILE 404 HG23 0.15 0.02 -0.11 -0.04 0.93 0.94 2adcA12 ILE 404 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2adcA12 ARG 405 H 0.05 0.44 0.27 -0.55 8.46 8.66 2adcA12 ARG 405 HA 0.02 0.07 0.64 -0.75 4.34 4.32 2adcA12 ARG 405 HB2 0.03 0.09 0.07 -0.04 1.90 2.04 2adcA12 ARG 405 HB3 0.03 -0.11 -0.02 -0.04 1.80 1.66 2adcA12 ARG 405 HG2 0.01 -0.00 -0.05 -0.04 1.67 1.59 2adcA12 ARG 405 HG3 0.01 0.04 0.03 -0.04 1.67 1.70 2adcA12 ARG 405 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 2adcA12 ARG 405 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 2adcA12 ILE 406 H 0.01 0.25 0.18 -0.55 8.25 8.14 2adcA12 ILE 406 HA 0.06 0.35 0.96 -0.75 4.18 4.80 2adcA12 ILE 406 HB -0.02 0.02 0.04 -0.04 1.89 1.89 2adcA12 ILE 406 HG12 0.13 0.02 -0.23 -0.04 1.49 1.37 2adcA12 ILE 406 HG13 0.03 0.01 -0.71 -0.04 1.21 0.51 2adcA12 ILE 406 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.77 2adcA12 ILE 406 HD13 -0.11 0.02 -0.29 -0.04 0.88 0.46 2adcA12 THR 407 H 0.04 0.61 0.29 -0.55 8.28 8.67 2adcA12 THR 407 HA 0.00 0.14 0.76 -0.75 4.39 4.53 2adcA12 THR 407 HB 0.02 -0.06 -0.04 -0.04 4.32 4.19 2adcA12 THR 407 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 2adcA12 LEU 408 H -0.00 0.17 0.11 -0.55 8.37 8.10 2adcA12 LEU 408 HA 0.02 0.19 0.76 -0.75 4.35 4.56 2adcA12 LEU 408 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.68 2adcA12 LEU 408 HB3 -0.01 -0.01 0.20 -0.04 1.64 1.78 2adcA12 LEU 408 HG -0.01 0.17 -0.09 -0.04 1.64 1.67 2adcA12 LEU 408 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2adcA12 LEU 408 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2adcA12 SER 409 H 0.02 0.28 0.27 -0.55 8.46 8.48 2adcA12 SER 409 HA -0.05 -0.02 0.33 -0.75 4.49 4.00 2adcA12 SER 409 HB2 0.05 0.04 -0.15 -0.04 3.95 3.85 2adcA12 SER 409 HB3 0.01 -0.12 -0.00 -0.04 3.93 3.78 2adcA12 LYS 410 H -0.25 0.07 0.18 -0.55 8.42 7.86 2adcA12 LYS 410 HA -0.11 0.30 0.67 -0.75 4.32 4.42 2adcA12 LYS 410 HB2 -0.12 0.04 0.14 -0.04 1.87 1.89 2adcA12 LYS 410 HB3 -0.13 0.02 0.16 -0.04 1.79 1.80 2adcA12 LYS 410 HG2 -0.51 -0.01 -0.13 -0.04 1.46 0.77 2adcA12 LYS 410 HG3 -0.15 0.01 0.01 -0.04 1.46 1.29 2adcA12 LYS 410 HD2 -0.16 0.05 0.08 -0.04 1.69 1.62 2adcA12 LYS 410 HD3 -0.56 -0.14 0.11 -0.04 1.68 1.06 2adcA12 LYS 410 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2adcA12 LYS 410 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2adcA12 HIS 411 H -0.50 -0.10 -0.31 -0.55 8.41 6.96 2adcA12 HIS 411 HA 0.01 0.09 0.47 -0.75 4.63 4.44 2adcA12 HIS 411 HB2 0.01 0.01 -0.10 -0.04 3.26 3.15 2adcA12 HIS 411 HB3 0.01 -0.00 0.11 -0.04 3.20 3.28 2adcA12 HIS 411 HD2 0.01 0.04 -0.05 -0.04 6.97 6.93 2adcA12 HIS 411 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 2adcA12 GLN 412 H 0.13 -0.00 0.16 -0.55 8.47 8.21 2adcA12 GLN 412 HA 0.05 0.32 0.66 -0.75 4.36 4.63 2adcA12 GLN 412 HB2 0.03 -0.03 -0.12 -0.04 2.15 1.99 2adcA12 GLN 412 HB3 0.04 -0.03 0.02 -0.04 2.02 2.01 2adcA12 GLN 412 HG2 0.02 0.12 0.03 -0.04 2.40 2.53 2adcA12 GLN 412 HG3 0.02 -0.10 -0.06 -0.04 2.39 2.21 2adcA12 GLN 412 HE21 0.02 0.04 -0.10 -0.04 6.97 6.89 2adcA12 GLN 412 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.56 2adcA12 ASN 413 H 0.06 -0.01 0.19 -0.55 8.53 8.22 2adcA12 ASN 413 HA 0.03 0.20 0.61 -0.75 4.76 4.85 2adcA12 ASN 413 HB2 0.02 0.04 0.05 -0.04 2.88 2.94 2adcA12 ASN 413 HB3 0.02 0.11 -0.19 -0.04 2.79 2.69 2adcA12 ASN 413 HD21 0.02 0.03 -0.16 -0.04 7.03 6.89 2adcA12 ASN 413 HD22 0.02 0.01 -0.07 -0.04 7.74 7.65 2adcA12 VAL 414 H 0.01 0.25 0.09 -0.55 8.24 8.05 2adcA12 VAL 414 HA -0.02 0.05 0.85 -0.75 4.13 4.26 2adcA12 VAL 414 HB -0.00 0.16 -0.00 -0.04 2.12 2.23 2adcA12 VAL 414 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.71 2adcA12 VAL 414 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.81 2adcA12 GLN 415 H -0.02 0.08 0.09 -0.55 8.47 8.08 2adcA12 GLN 415 HA -0.00 0.08 0.59 -0.75 4.36 4.27 2adcA12 GLN 415 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.15 2adcA12 GLN 415 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 2adcA12 GLN 415 HG2 -0.01 0.03 0.07 -0.04 2.40 2.45 2adcA12 GLN 415 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 2adcA12 GLN 415 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2adcA12 GLN 415 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2adcA12 LEU 416 H -0.01 0.16 0.14 -0.55 8.37 8.12 2adcA12 LEU 416 HA -0.01 0.22 0.83 -0.75 4.35 4.64 2adcA12 LEU 416 HB2 -0.00 0.05 -0.20 -0.04 1.64 1.45 2adcA12 LEU 416 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 2adcA12 LEU 416 HG -0.02 0.07 0.00 -0.04 1.64 1.66 2adcA12 LEU 416 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 2adcA12 LEU 416 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.81 2adcA12 PRO 417 HA -0.01 0.10 0.39 -0.51 4.44 4.41 2adcA12 PRO 417 HB2 -0.02 -0.07 0.06 -0.04 2.28 2.22 2adcA12 PRO 417 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 2adcA12 PRO 417 HG2 -0.02 -0.03 -0.14 -0.04 2.03 1.80 2adcA12 PRO 417 HG3 -0.01 0.04 -0.10 -0.04 2.03 1.91 2adcA12 PRO 417 HD2 -0.01 0.18 0.22 -0.04 3.68 4.02 2adcA12 PRO 417 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 2adcA12 ARG 418 H -0.02 0.08 0.11 -0.55 8.46 8.08 2adcA12 ARG 418 HA -0.01 0.10 0.42 -0.75 4.34 4.09 2adcA12 ARG 418 HB2 -0.02 -0.03 -0.00 -0.04 1.90 1.82 2adcA12 ARG 418 HB3 -0.01 0.03 0.10 -0.04 1.80 1.87 2adcA12 ARG 418 HG2 -0.01 0.05 0.07 -0.04 1.67 1.73 2adcA12 ARG 418 HG3 -0.02 -0.05 0.11 -0.04 1.67 1.68 2adcA12 ARG 418 HD2 -0.01 0.02 0.03 -0.04 3.22 3.21 2adcA12 ARG 418 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.18 2adcA12 GLU 419 H -0.02 0.14 0.15 -0.55 8.60 8.34 2adcA12 GLU 419 HA -0.02 0.04 0.43 -0.75 4.29 3.98 2adcA12 GLU 419 HB2 -0.02 0.04 0.17 -0.04 2.09 2.24 2adcA12 GLU 419 HB3 -0.02 0.01 0.19 -0.04 1.99 2.13 2adcA12 GLU 419 HG2 -0.02 0.02 -0.14 -0.04 2.34 2.16 2adcA12 GLU 419 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 2adcA12 GLY 420 H -0.03 0.17 0.23 -0.55 8.43 8.25 2adcA12 GLY 420 HA2 -0.03 0.02 0.37 -0.51 4.01 3.85 2adcA12 GLY 420 HA3 -0.03 0.17 0.50 -0.51 4.01 4.15 2adcA12 GLN 421 H -0.02 0.51 -0.52 -0.55 8.47 7.90 2adcA12 GLN 421 HA -0.02 0.12 0.50 -0.75 4.36 4.21 2adcA12 GLN 421 HB2 -0.02 0.03 -0.09 -0.04 2.15 2.04 2adcA12 GLN 421 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.94 2adcA12 GLN 421 HG2 -0.01 -0.00 0.14 -0.04 2.40 2.48 2adcA12 GLN 421 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 2adcA12 GLN 421 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2adcA12 GLN 421 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 2adcA12 GLU 422 H -0.03 0.12 -0.26 -0.55 8.60 7.88 2adcA12 GLU 422 HA -0.03 0.08 0.59 -0.75 4.29 4.18 2adcA12 GLU 422 HB2 -0.05 -0.03 -0.14 -0.04 2.09 1.83 2adcA12 GLU 422 HB3 -0.03 0.12 0.01 -0.04 1.99 2.05 2adcA12 GLU 422 HG2 -0.05 -0.08 -0.02 -0.04 2.34 2.15 2adcA12 GLU 422 HG3 -0.08 0.03 -0.24 -0.04 2.34 2.01 2adcA12 ASP 423 H -0.04 0.31 -0.45 -0.55 8.40 7.67 2adcA12 ASP 423 HA -0.06 0.05 0.21 -0.75 4.63 4.08 2adcA12 ASP 423 HB2 -0.04 0.08 0.15 -0.04 2.71 2.87 2adcA12 ASP 423 HB3 -0.03 0.00 0.12 -0.04 2.70 2.75 2adcA12 GLN 424 H -0.02 0.13 -0.20 -0.55 8.47 7.83 2adcA12 GLN 424 HA -0.02 0.14 0.45 -0.75 4.36 4.17 2adcA12 GLN 424 HB2 -0.00 -0.05 0.04 -0.04 2.15 2.09 2adcA12 GLN 424 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2adcA12 GLN 424 HG2 -0.00 0.01 0.04 -0.04 2.40 2.41 2adcA12 GLN 424 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 2adcA12 GLN 424 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.94 2adcA12 GLN 424 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2adcA12 GLY 425 H -0.03 0.39 -0.50 -0.55 8.43 7.75 2adcA12 GLY 425 HA2 -0.05 0.07 0.30 -0.51 4.01 3.82 2adcA12 GLY 425 HA3 -0.01 0.12 0.47 -0.51 4.01 4.07 2adcA12 LEU 426 H 0.00 0.10 -0.25 -0.55 8.37 7.68 2adcA12 LEU 426 HA 0.02 0.05 0.42 -0.75 4.35 4.08 2adcA12 LEU 426 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 2adcA12 LEU 426 HB3 0.04 0.08 0.12 -0.04 1.64 1.84 2adcA12 LEU 426 HG 0.04 0.06 0.04 -0.04 1.64 1.74 2adcA12 LEU 426 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.78 2adcA12 LEU 426 HD23 0.06 -0.01 0.03 -0.04 0.89 0.92 2adcA12 THR 427 H -0.00 -0.01 -0.41 -0.55 8.28 7.31 2adcA12 THR 427 HA 0.02 0.33 0.65 -0.75 4.39 4.64 2adcA12 THR 427 HB -0.01 -0.11 0.18 -0.04 4.32 4.35 2adcA12 THR 427 HG23 0.00 -0.01 0.14 -0.04 1.22 1.32 2adcA12 LYS 428 H 0.02 0.36 0.00 -0.55 8.42 8.25 2adcA12 LYS 428 HA -0.10 -0.05 0.60 -0.75 4.32 4.02 2adcA12 LYS 428 HB2 -0.05 0.13 0.22 -0.04 1.87 2.13 2adcA12 LYS 428 HB3 -0.41 -0.02 0.04 -0.04 1.79 1.37 2adcA12 LYS 428 HG2 -0.33 -0.08 0.07 -0.04 1.46 1.08 2adcA12 LYS 428 HG3 -0.15 0.08 0.06 -0.04 1.46 1.40 2adcA12 LYS 428 HD2 -0.17 -0.01 0.04 -0.04 1.69 1.51 2adcA12 LYS 428 HD3 -0.57 0.00 0.00 -0.04 1.68 1.08 2adcA12 LYS 428 HE2 -0.24 -0.05 -0.01 -0.04 2.99 2.66 2adcA12 LYS 428 HE3 -0.14 0.03 -0.03 -0.04 2.99 2.81 2adcA12 ASP 429 H -0.08 0.12 0.28 -0.55 8.40 8.18 2adcA12 ASP 429 HA 0.03 0.14 0.45 -0.75 4.63 4.49 2adcA12 ASP 429 HB2 -0.02 0.06 0.18 -0.04 2.71 2.88 2adcA12 ASP 429 HB3 -0.05 -0.03 0.14 -0.04 2.70 2.72 2adcA12 TYR 430 H -0.20 -0.02 -0.20 -0.55 8.29 7.33 2adcA12 TYR 430 HA -0.09 -0.04 0.24 -0.75 4.56 3.92 2adcA12 TYR 430 HB2 0.07 0.23 -0.33 -0.04 3.06 2.99 2adcA12 TYR 430 HB3 0.08 0.03 0.08 -0.04 2.98 3.13 2adcA12 TYR 430 HD2 -0.20 0.03 -0.10 -0.04 7.15 6.84 2adcA12 TYR 430 HE2 -0.44 -0.01 -0.07 -0.04 6.85 6.29 2adcA12 GLY 431 H 0.02 0.09 -0.78 -0.55 8.43 7.21 2adcA12 GLY 431 HA2 -0.01 0.05 0.45 -0.51 4.01 3.99 2adcA12 GLY 431 HA3 -0.01 0.00 0.28 -0.51 4.01 3.78 2adcA12 ASN 432 H -0.04 0.15 0.18 -0.55 8.53 8.27 2adcA12 ASN 432 HA 0.03 0.04 0.27 -0.75 4.76 4.35 2adcA12 ASN 432 HB2 0.03 0.00 0.15 -0.04 2.88 3.02 2adcA12 ASN 432 HB3 0.01 -0.04 0.02 -0.04 2.79 2.73 2adcA12 ASN 432 HD21 -0.00 -0.07 -0.20 -0.04 7.03 6.72 2adcA12 ASN 432 HD22 -0.01 -0.03 -0.11 -0.04 7.74 7.55 2adcA12 SER 433 H 0.06 0.32 -0.81 -0.55 8.46 7.49 2adcA12 SER 433 HA 0.04 0.08 0.43 -0.75 4.49 4.28 2adcA12 SER 433 HB2 0.19 0.15 0.13 -0.04 3.95 4.37 2adcA12 SER 433 HB3 0.04 -0.05 0.01 -0.04 3.93 3.89 2adcA12 PRO 434 HA 0.05 0.10 0.14 -0.51 4.44 4.22 2adcA12 PRO 434 HB2 0.01 0.03 0.15 -0.04 2.28 2.43 2adcA12 PRO 434 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 2adcA12 PRO 434 HG2 0.01 0.04 0.00 -0.04 2.03 2.03 2adcA12 PRO 434 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2adcA12 PRO 434 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 2adcA12 PRO 434 HD3 0.04 0.25 0.30 -0.04 3.65 4.19 2adcA12 LEU 435 H 0.13 0.18 -0.73 -0.55 8.37 7.40 2adcA12 LEU 435 HA 0.06 0.14 0.59 -0.75 4.35 4.38 2adcA12 LEU 435 HB2 0.01 -0.06 -0.04 -0.04 1.64 1.52 2adcA12 LEU 435 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.50 2adcA12 LEU 435 HG 0.23 0.02 -0.06 -0.04 1.64 1.79 2adcA12 LEU 435 HD13 0.04 0.02 0.00 -0.04 0.93 0.95 2adcA12 LEU 435 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 2adcA12 HIS 436 H 0.29 0.17 -0.00 -0.55 8.41 8.32 2adcA12 HIS 436 HA 0.05 0.03 0.46 -0.75 4.63 4.41 2adcA12 HIS 436 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 2adcA12 HIS 436 HB3 0.24 0.07 0.12 -0.04 3.20 3.58 2adcA12 HIS 436 HD2 -0.06 -0.10 -0.33 -0.04 6.97 6.43 2adcA12 HIS 436 HE1 0.03 -0.05 -0.18 -0.04 7.75 7.51 2adcA12 ARG 437 H -0.22 0.01 0.07 -0.55 8.46 7.76 2adcA12 ARG 437 HA -0.33 0.23 0.77 -0.75 4.34 4.25 2adcA12 ARG 437 HB2 -1.77 -0.08 0.19 -0.04 1.90 0.20 2adcA12 ARG 437 HB3 -0.90 -0.02 0.03 -0.04 1.80 0.87 2adcA12 ARG 437 HG2 -0.30 -0.03 -0.05 -0.04 1.67 1.25 2adcA12 ARG 437 HG3 -0.24 0.19 -0.28 -0.04 1.67 1.29 2adcA12 ARG 437 HD2 -0.45 -0.19 -0.01 -0.04 3.22 2.53 2adcA12 ARG 437 HD3 -0.40 0.11 -0.11 -0.04 3.22 2.78 2adcA12 PHE 438 H -1.17 0.17 0.11 -0.55 8.34 6.90 2adcA12 PHE 438 HA -0.24 0.10 -0.04 -0.75 4.62 3.69 2adcA12 PHE 438 HB2 -0.25 0.04 -0.06 -0.04 3.15 2.84 2adcA12 PHE 438 HB3 -0.59 -0.04 -0.02 -0.04 3.06 2.37 2adcA12 PHE 438 HD2 -0.46 -0.00 -0.11 -0.04 7.28 6.66 2adcA12 PHE 438 HE2 -0.05 0.06 -0.12 -0.04 7.38 7.23 2adcA12 PHE 438 HZ -0.05 0.11 0.07 -0.04 7.32 7.42 2adcA12 LYS 439 H 0.01 0.06 -0.14 -0.55 8.42 7.79 2adcA12 LYS 439 HA 0.01 0.03 0.33 -0.75 4.32 3.93 2adcA12 LYS 439 HB2 0.01 -0.01 0.00 -0.04 1.87 1.84 2adcA12 LYS 439 HB3 0.06 0.02 -0.05 -0.04 1.79 1.77 2adcA12 LYS 439 HG2 0.05 0.03 0.05 -0.04 1.46 1.55 2adcA12 LYS 439 HG3 0.06 -0.04 -0.05 -0.04 1.46 1.38 2adcA12 LYS 439 HD2 0.08 0.04 -0.45 -0.04 1.69 1.33 2adcA12 LYS 439 HD3 0.08 -0.03 -0.07 -0.04 1.68 1.62 2adcA12 LYS 439 HE2 0.19 -0.07 -0.07 -0.04 2.99 3.00 2adcA12 LYS 439 HE3 0.35 -0.06 -0.14 -0.04 2.99 3.10 2adcA12 LYS 440 H 0.05 0.68 0.46 -0.55 8.42 9.05 2adcA12 LYS 440 HA 0.03 0.12 0.76 -0.75 4.32 4.47 2adcA12 LYS 440 HB2 0.03 -0.01 -0.07 -0.04 1.87 1.77 2adcA12 LYS 440 HB3 0.04 -0.01 0.18 -0.04 1.79 1.96 2adcA12 LYS 440 HG2 0.04 0.07 -0.05 -0.04 1.46 1.48 2adcA12 LYS 440 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 2adcA12 LYS 440 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 2adcA12 LYS 440 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2adcA12 LYS 440 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2adcA12 LYS 440 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 2adcA12 PRO 441 HA 0.03 0.01 0.32 -0.51 4.44 4.29 2adcA12 PRO 441 HB2 0.03 0.01 -0.08 -0.04 2.28 2.20 2adcA12 PRO 441 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2adcA12 PRO 441 HG2 0.02 -0.02 -0.02 -0.04 2.03 1.97 2adcA12 PRO 441 HG3 0.00 0.02 -0.06 -0.04 2.03 1.95 2adcA12 PRO 441 HD2 0.02 0.10 0.11 -0.04 3.68 3.88 2adcA12 PRO 441 HD3 0.03 0.23 -0.19 -0.04 3.65 3.68 2adcA12 GLY 442 H 0.16 0.06 0.19 -0.55 8.43 8.29 2adcA12 GLY 442 HA2 0.06 0.20 0.74 -0.51 4.01 4.50 2adcA12 GLY 442 HA3 0.09 0.02 0.35 -0.51 4.01 3.96 2adcA12 SER 443 H 0.09 0.14 0.08 -0.55 8.46 8.23 2adcA12 SER 443 HA 0.02 0.15 0.51 -0.75 4.49 4.42 2adcA12 SER 443 HB2 0.00 0.14 -0.14 -0.04 3.95 3.91 2adcA12 SER 443 HB3 0.04 -0.02 -0.21 -0.04 3.93 3.69 2adcA12 LYS 444 H 0.00 0.19 0.10 -0.55 8.42 8.16 2adcA12 LYS 444 HA 0.00 0.08 0.55 -0.75 4.32 4.21 2adcA12 LYS 444 HB2 -0.01 0.02 0.06 -0.04 1.87 1.91 2adcA12 LYS 444 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 2adcA12 LYS 444 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 2adcA12 LYS 444 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2adcA12 LYS 444 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2adcA12 LYS 444 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2adcA12 LYS 444 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 2adcA12 LYS 444 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.93 2adcA12 ASN 445 H -0.01 0.04 -0.28 -0.55 8.53 7.74 2adcA12 ASN 445 HA -0.02 0.12 0.59 -0.75 4.76 4.70 2adcA12 ASN 445 HB2 -0.04 -0.09 -0.03 -0.04 2.88 2.68 2adcA12 ASN 445 HB3 -0.07 0.08 0.02 -0.04 2.79 2.77 2adcA12 ASN 445 HD21 -0.02 0.39 -0.05 -0.04 7.03 7.31 2adcA12 ASN 445 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2adcA12 PHE 446 H 0.01 0.18 0.02 -0.55 8.34 8.00 2adcA12 PHE 446 HA -0.16 0.06 0.37 -0.75 4.62 4.14 2adcA12 PHE 446 HB2 -0.41 0.05 0.06 -0.04 3.15 2.81 2adcA12 PHE 446 HB3 -0.52 0.07 0.05 -0.04 3.06 2.62 2adcA12 PHE 446 HD2 -0.33 -0.02 0.00 -0.04 7.28 6.89 2adcA12 PHE 446 HE2 0.06 0.05 0.01 -0.04 7.38 7.46 2adcA12 PHE 446 HZ 0.09 0.08 -0.00 -0.04 7.32 7.45 2adcA12 GLN 447 H -1.55 0.12 0.14 -0.55 8.47 6.63 2adcA12 GLN 447 HA -0.26 0.10 0.22 -0.75 4.36 3.67 2adcA12 GLN 447 HB2 -0.51 -0.04 0.09 -0.04 2.15 1.65 2adcA12 GLN 447 HB3 -0.25 0.05 -0.01 -0.04 2.02 1.77 2adcA12 GLN 447 HG2 -0.40 0.04 0.05 -0.04 2.40 2.05 2adcA12 GLN 447 HG3 -1.26 -0.07 0.11 -0.04 2.39 1.14 2adcA12 GLN 447 HE21 -0.71 -0.04 0.03 -0.04 6.97 6.20 2adcA12 GLN 447 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.63 2adcA12 ASN 448 H -0.05 0.05 -0.09 -0.55 8.53 7.89 2adcA12 ASN 448 HA 0.22 0.18 0.65 -0.75 4.76 5.06 2adcA12 ASN 448 HB2 0.07 0.05 0.07 -0.04 2.88 3.03 2adcA12 ASN 448 HB3 0.02 -0.03 -0.13 -0.04 2.79 2.61 2adcA12 ASN 448 HD21 0.15 -0.01 -0.05 -0.04 7.03 7.07 2adcA12 ASN 448 HD22 0.36 0.04 -0.05 -0.04 7.74 8.04 2adcA12 ILE 449 H -0.01 0.11 -0.18 -0.55 8.25 7.62 2adcA12 ILE 449 HA 0.07 0.09 0.24 -0.75 4.18 3.83 2adcA12 ILE 449 HB -0.14 -0.11 0.08 -0.04 1.89 1.68 2adcA12 ILE 449 HG12 -0.06 -0.03 -0.04 -0.04 1.49 1.32 2adcA12 ILE 449 HG13 -0.07 0.06 0.05 -0.04 1.21 1.22 2adcA12 ILE 449 HG23 -0.05 0.07 -0.16 -0.04 0.93 0.75 2adcA12 ILE 449 HD13 -0.12 -0.00 -0.02 -0.04 0.88 0.69 2adcA12 PHE 450 H -0.53 -0.01 -0.07 -0.55 8.34 7.18 2adcA12 PHE 450 HA 0.05 -0.01 0.26 -0.75 4.62 4.16 2adcA12 PHE 450 HB2 0.15 0.23 -0.17 -0.04 3.15 3.32 2adcA12 PHE 450 HB3 0.12 0.05 -0.20 -0.04 3.06 2.99 2adcA12 PHE 450 HD2 0.03 0.13 -0.36 -0.04 7.28 7.03 2adcA12 PHE 450 HE2 -0.02 0.09 0.02 -0.04 7.38 7.42 2adcA12 PHE 450 HZ -0.02 0.00 0.02 -0.04 7.32 7.27 2adcA12 PRO 451 HA -0.16 0.12 0.45 -0.51 4.44 4.34 2adcA12 PRO 451 HB2 0.01 0.09 -0.06 -0.04 2.28 2.28 2adcA12 PRO 451 HB3 0.14 -0.00 0.05 -0.04 2.02 2.17 2adcA12 PRO 451 HG2 0.06 0.01 -0.06 -0.04 2.03 2.01 2adcA12 PRO 451 HG3 0.07 0.01 0.00 -0.04 2.03 2.07 2adcA12 PRO 451 HD2 0.26 0.10 0.10 -0.04 3.68 4.09 2adcA12 PRO 451 HD3 -0.03 0.08 0.09 -0.04 3.65 3.74 2adcA12 PRO 452 HA -2.42 0.06 0.41 -0.51 4.44 1.98 2adcA12 PRO 452 HB2 -0.06 -0.03 0.04 -0.04 2.28 2.19 2adcA12 PRO 452 HB3 -0.19 0.04 0.09 -0.04 2.02 1.92 2adcA12 PRO 452 HG2 -0.02 0.01 0.16 -0.04 2.03 2.14 2adcA12 PRO 452 HG3 -0.06 0.09 0.09 -0.04 2.03 2.11 2adcA12 PRO 452 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2adcA12 PRO 452 HD3 -0.12 0.16 0.18 -0.04 3.65 3.83 2adcA12 SER 453 H -0.78 0.28 0.26 -0.55 8.46 7.68 2adcA12 SER 453 HA -0.05 0.10 0.69 -0.75 4.49 4.48 2adcA12 SER 453 HB2 -0.03 0.15 -0.21 -0.04 3.95 3.82 2adcA12 SER 453 HB3 0.05 0.11 0.05 -0.04 3.93 4.10 2adcA12 ALA 454 H 0.05 0.19 0.12 -0.55 8.40 8.21 2adcA12 ALA 454 HA 0.12 0.08 0.24 -0.75 4.34 4.02 2adcA12 ALA 454 HB3 0.05 0.03 -0.05 -0.04 1.41 1.41 2adcA12 THR 455 H 0.12 0.05 -0.47 -0.55 8.28 7.44 2adcA12 THR 455 HA 0.06 0.10 1.00 -0.75 4.39 4.80 2adcA12 THR 455 HB 0.07 0.09 0.19 -0.04 4.32 4.63 2adcA12 THR 455 HG23 0.02 0.02 0.03 -0.04 1.22 1.26 2adcA12 LEU 456 H 0.03 0.64 0.42 -0.55 8.37 8.91 2adcA12 LEU 456 HA 0.07 0.23 0.84 -0.75 4.35 4.73 2adcA12 LEU 456 HB2 -0.11 -0.09 0.06 -0.04 1.64 1.47 2adcA12 LEU 456 HB3 -0.07 0.04 -0.00 -0.04 1.64 1.56 2adcA12 LEU 456 HG 0.17 -0.05 -0.08 -0.04 1.64 1.64 2adcA12 LEU 456 HD13 -0.00 0.05 -0.05 -0.04 0.93 0.88 2adcA12 LEU 456 HD23 0.16 -0.03 -0.20 -0.04 0.89 0.77 2adcA12 HIS 457 H -0.04 0.81 0.17 -0.55 8.41 8.80 2adcA12 HIS 457 HA -0.11 0.08 0.83 -0.75 4.63 4.67 2adcA12 HIS 457 HB2 -0.09 -0.08 -0.20 -0.04 3.26 2.86 2adcA12 HIS 457 HB3 -0.06 0.11 -0.33 -0.04 3.20 2.88 2adcA12 HIS 457 HD2 -0.24 -0.07 -0.07 -0.04 6.97 6.55 2adcA12 HIS 457 HE1 -0.10 -0.03 -0.26 -0.04 7.75 7.31 2adcA12 LEU 458 H -0.69 0.71 0.37 -0.55 8.37 8.20 2adcA12 LEU 458 HA -0.26 0.26 0.95 -0.75 4.35 4.55 2adcA12 LEU 458 HB2 -0.25 -0.09 0.01 -0.04 1.64 1.27 2adcA12 LEU 458 HB3 -0.09 0.11 0.06 -0.04 1.64 1.68 2adcA12 LEU 458 HG -0.29 -0.09 -0.33 -0.04 1.64 0.88 2adcA12 LEU 458 HD13 -0.43 -0.01 -0.19 -0.04 0.93 0.27 2adcA12 LEU 458 HD23 0.03 0.05 -0.21 -0.04 0.89 0.71 2adcA12 SER 459 H -0.14 0.69 0.35 -0.55 8.46 8.81 2adcA12 SER 459 HA -0.12 0.15 0.98 -0.75 4.49 4.74 2adcA12 SER 459 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.97 2adcA12 SER 459 HB3 -0.05 -0.01 -0.29 -0.04 3.93 3.54 2adcA12 ASN 460 H -0.03 0.33 0.31 -0.55 8.53 8.59 2adcA12 ASN 460 HA 0.01 -0.01 0.34 -0.75 4.76 4.34 2adcA12 ASN 460 HB2 -0.12 -0.11 -0.12 -0.04 2.88 2.49 2adcA12 ASN 460 HB3 -0.21 0.30 0.17 -0.04 2.79 3.01 2adcA12 ASN 460 HD21 -0.94 0.31 0.02 -0.04 7.03 6.39 2adcA12 ASN 460 HD22 -0.55 -0.05 0.09 -0.04 7.74 7.19 2adcA12 ILE 461 H 0.00 0.26 -0.35 -0.55 8.25 7.60 2adcA12 ILE 461 HA 0.06 0.08 0.21 -0.75 4.18 3.77 2adcA12 ILE 461 HB 0.10 -0.15 -0.44 -0.04 1.89 1.36 2adcA12 ILE 461 HG12 -0.01 0.03 -0.29 -0.04 1.49 1.18 2adcA12 ILE 461 HG13 0.06 -0.16 -0.37 -0.04 1.21 0.70 2adcA12 ILE 461 HG23 0.24 0.01 -0.28 -0.04 0.93 0.86 2adcA12 ILE 461 HD13 0.04 -0.01 -0.19 -0.04 0.88 0.69 2adcA12 PRO 462 HA -0.21 0.17 0.64 -0.51 4.44 4.54 2adcA12 PRO 462 HB2 -0.08 -0.12 0.06 -0.04 2.28 2.11 2adcA12 PRO 462 HB3 -0.18 0.00 0.18 -0.04 2.02 1.98 2adcA12 PRO 462 HG2 0.03 -0.10 -0.00 -0.04 2.03 1.92 2adcA12 PRO 462 HG3 0.06 0.10 0.08 -0.04 2.03 2.22 2adcA12 PRO 462 HD2 0.07 -0.03 0.15 -0.04 3.68 3.83 2adcA12 PRO 462 HD3 0.06 0.46 0.22 -0.04 3.65 4.36 2adcA12 PRO 463 HA -0.05 0.11 0.23 -0.51 4.44 4.22 2adcA12 PRO 463 HB2 -0.06 0.02 0.04 -0.04 2.28 2.25 2adcA12 PRO 463 HB3 -0.07 0.07 0.10 -0.04 2.02 2.08 2adcA12 PRO 463 HG2 -0.06 0.00 0.05 -0.04 2.03 1.97 2adcA12 PRO 463 HG3 -0.08 0.06 0.08 -0.04 2.03 2.06 2adcA12 PRO 463 HD2 -0.16 0.04 0.23 -0.04 3.68 3.75 2adcA12 PRO 463 HD3 -0.14 0.25 0.23 -0.04 3.65 3.94 2adcA12 SER 464 H -0.03 0.06 -0.34 -0.55 8.46 7.60 2adcA12 SER 464 HA -0.01 0.07 0.35 -0.75 4.49 4.15 2adcA12 SER 464 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 2adcA12 SER 464 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2adcA12 VAL 465 H 0.05 0.19 -0.41 -0.55 8.24 7.52 2adcA12 VAL 465 HA 0.06 0.06 0.47 -0.75 4.13 3.97 2adcA12 VAL 465 HB 0.12 -0.14 0.09 -0.04 2.12 2.15 2adcA12 VAL 465 HG13 0.09 0.03 -0.06 -0.04 0.97 0.98 2adcA12 VAL 465 HG23 0.25 0.04 -0.22 -0.04 0.95 0.97 2adcA12 SER 466 H 0.09 0.10 0.17 -0.55 8.46 8.27 2adcA12 SER 466 HA 0.15 0.27 0.54 -0.75 4.49 4.69 2adcA12 SER 466 HB2 0.04 -0.06 0.18 -0.04 3.95 4.07 2adcA12 SER 466 HB3 0.04 0.22 0.00 -0.04 3.93 4.15 2adcA12 GLU 467 H 0.14 0.24 0.12 -0.55 8.60 8.56 2adcA12 GLU 467 HA -0.63 0.11 0.47 -0.75 4.29 3.50 2adcA12 GLU 467 HB2 0.01 0.05 0.12 -0.04 2.09 2.22 2adcA12 GLU 467 HB3 -0.13 -0.00 0.12 -0.04 1.99 1.94 2adcA12 GLU 467 HG2 -0.59 0.03 -0.16 -0.04 2.34 1.58 2adcA12 GLU 467 HG3 -1.80 -0.01 0.00 -0.04 2.34 0.49 2adcA12 GLU 468 H -0.07 0.08 -0.11 -0.55 8.60 7.95 2adcA12 GLU 468 HA -0.10 0.13 0.39 -0.75 4.29 3.96 2adcA12 GLU 468 HB2 -0.05 0.03 0.08 -0.04 2.09 2.11 2adcA12 GLU 468 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.96 2adcA12 GLU 468 HG2 -0.02 0.03 -0.15 -0.04 2.34 2.15 2adcA12 GLU 468 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 2adcA12 ASP 469 H -0.01 0.00 -0.27 -0.55 8.40 7.57 2adcA12 ASP 469 HA 0.02 0.10 0.39 -0.75 4.63 4.39 2adcA12 ASP 469 HB2 0.05 -0.11 0.19 -0.04 2.71 2.80 2adcA12 ASP 469 HB3 0.06 0.10 0.01 -0.04 2.70 2.83 2adcA12 LEU 470 H -0.02 0.44 -0.16 -0.55 8.37 8.08 2adcA12 LEU 470 HA 0.12 0.05 0.44 -0.75 4.35 4.21 2adcA12 LEU 470 HB2 -0.16 0.08 0.15 -0.04 1.64 1.66 2adcA12 LEU 470 HB3 0.02 0.01 -0.05 -0.04 1.64 1.57 2adcA12 LEU 470 HG 0.08 -0.02 -0.08 -0.04 1.64 1.58 2adcA12 LEU 470 HD13 0.14 0.00 -0.05 -0.04 0.93 0.98 2adcA12 LEU 470 HD23 0.13 0.02 -0.07 -0.04 0.89 0.93 2adcA12 LYS 471 H -0.12 0.47 -0.22 -0.55 8.42 8.01 2adcA12 LYS 471 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 2adcA12 LYS 471 HB2 -0.08 0.09 0.14 -0.04 1.87 1.98 2adcA12 LYS 471 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.74 2adcA12 LYS 471 HG2 -0.09 -0.01 -0.03 -0.04 1.46 1.29 2adcA12 LYS 471 HG3 -0.28 0.01 -0.00 -0.04 1.46 1.15 2adcA12 LYS 471 HD2 -0.26 -0.05 -0.12 -0.04 1.69 1.22 2adcA12 LYS 471 HD3 -0.23 -0.05 -0.24 -0.04 1.68 1.12 2adcA12 LYS 471 HE2 -0.09 -0.05 -0.06 -0.04 2.99 2.75 2adcA12 LYS 471 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 2adcA12 VAL 472 H 0.02 0.34 -0.41 -0.55 8.24 7.64 2adcA12 VAL 472 HA 0.02 0.05 0.54 -0.75 4.13 3.98 2adcA12 VAL 472 HB 0.02 0.09 0.15 -0.04 2.12 2.34 2adcA12 VAL 472 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 2adcA12 VAL 472 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 2adcA12 LEU 473 H 0.05 0.52 -0.00 -0.55 8.37 8.39 2adcA12 LEU 473 HA -0.10 0.04 0.44 -0.75 4.35 3.98 2adcA12 LEU 473 HB2 0.12 0.09 0.23 -0.04 1.64 2.04 2adcA12 LEU 473 HB3 -0.01 0.01 0.00 -0.04 1.64 1.60 2adcA12 LEU 473 HG -0.32 0.01 0.03 -0.04 1.64 1.32 2adcA12 LEU 473 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 2adcA12 LEU 473 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 2adcA12 PHE 474 H 0.33 0.50 -0.13 -0.55 8.34 8.48 2adcA12 PHE 474 HA -0.02 0.08 0.40 -0.75 4.62 4.33 2adcA12 PHE 474 HB2 -0.00 0.07 0.05 -0.04 3.15 3.23 2adcA12 PHE 474 HB3 0.01 -0.07 -0.08 -0.04 3.06 2.87 2adcA12 PHE 474 HD2 -0.00 0.08 -0.03 -0.04 7.28 7.29 2adcA12 PHE 474 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 2adcA12 PHE 474 HZ -0.06 0.02 -0.14 -0.04 7.32 7.10 2adcA12 SER 475 H 0.10 0.51 -0.23 -0.55 8.46 8.29 2adcA12 SER 475 HA 0.05 -0.11 0.38 -0.75 4.49 4.06 2adcA12 SER 475 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 2adcA12 SER 475 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 2adcA12 SER 476 H -0.01 0.54 -0.37 -0.55 8.46 8.07 2adcA12 SER 476 HA -0.01 -0.02 0.35 -0.75 4.49 4.05 2adcA12 SER 476 HB2 -0.06 0.11 0.17 -0.04 3.95 4.14 2adcA12 SER 476 HB3 -0.09 0.09 0.07 -0.04 3.93 3.95 2adcA12 ASN 477 H -0.03 0.27 -0.52 -0.55 8.53 7.71 2adcA12 ASN 477 HA -0.02 0.08 0.41 -0.75 4.76 4.47 2adcA12 ASN 477 HB2 -0.04 0.07 0.02 -0.04 2.88 2.89 2adcA12 ASN 477 HB3 0.01 -0.12 -0.05 -0.04 2.79 2.58 2adcA12 ASN 477 HD21 0.02 -0.15 -0.14 -0.04 7.03 6.72 2adcA12 ASN 477 HD22 0.01 -0.00 -0.09 -0.04 7.74 7.62 2adcA12 GLY 478 H 0.00 0.54 -0.29 -0.55 8.43 8.14 2adcA12 GLY 478 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 2adcA12 GLY 478 HA3 0.01 0.02 0.55 -0.51 4.01 4.07 2adcA12 GLY 479 H 0.02 -0.05 -0.07 -0.55 8.43 7.78 2adcA12 GLY 479 HA2 0.04 0.07 0.21 -0.51 4.01 3.82 2adcA12 GLY 479 HA3 0.02 0.19 0.37 -0.51 4.01 4.08 2adcA12 VAL 480 H 0.05 0.08 0.11 -0.55 8.24 7.93 2adcA12 VAL 480 HA 0.03 0.22 0.81 -0.75 4.13 4.44 2adcA12 VAL 480 HB 0.03 -0.15 0.18 -0.04 2.12 2.14 2adcA12 VAL 480 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2adcA12 VAL 480 HG23 0.02 0.03 -0.15 -0.04 0.95 0.81 2adcA12 VAL 481 H 0.04 0.28 0.07 -0.55 8.24 8.08 2adcA12 VAL 481 HA 0.05 0.08 0.90 -0.75 4.13 4.41 2adcA12 VAL 481 HB 0.02 0.02 0.14 -0.04 2.12 2.26 2adcA12 VAL 481 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 2adcA12 VAL 481 HG23 0.10 0.02 -0.13 -0.04 0.95 0.91 2adcA12 LYS 482 H 0.03 0.24 0.19 -0.55 8.42 8.33 2adcA12 LYS 482 HA 0.02 0.04 0.48 -0.75 4.32 4.11 2adcA12 LYS 482 HB2 0.02 0.03 -0.20 -0.04 1.87 1.68 2adcA12 LYS 482 HB3 0.02 -0.03 -0.18 -0.04 1.79 1.56 2adcA12 LYS 482 HG2 0.02 0.01 -0.03 -0.04 1.46 1.41 2adcA12 LYS 482 HG3 0.02 -0.07 -0.21 -0.04 1.46 1.16 2adcA12 LYS 482 HD2 0.02 0.11 -0.09 -0.04 1.69 1.69 2adcA12 LYS 482 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.56 2adcA12 LYS 482 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2adcA12 LYS 482 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2adcA12 GLY 483 H 0.02 0.54 0.21 -0.55 8.43 8.65 2adcA12 GLY 483 HA2 0.04 0.22 0.74 -0.51 4.01 4.50 2adcA12 GLY 483 HA3 0.02 -0.01 0.18 -0.51 4.01 3.69 2adcA12 PHE 484 H 0.06 0.24 0.13 -0.55 8.34 8.22 2adcA12 PHE 484 HA -0.14 0.19 0.63 -0.75 4.62 4.55 2adcA12 PHE 484 HB2 -0.15 0.16 -0.31 -0.04 3.15 2.81 2adcA12 PHE 484 HB3 -0.10 -0.01 -0.14 -0.04 3.06 2.76 2adcA12 PHE 484 HD2 -0.21 0.01 -0.18 -0.04 7.28 6.86 2adcA12 PHE 484 HE2 -0.44 -0.04 -0.05 -0.04 7.38 6.80 2adcA12 PHE 484 HZ -2.17 0.02 -0.10 -0.04 7.32 5.02 2adcA12 LYS 485 H -0.82 0.61 0.13 -0.55 8.42 7.78 2adcA12 LYS 485 HA -0.07 0.10 0.58 -0.75 4.32 4.18 2adcA12 LYS 485 HB2 -0.16 -0.07 0.06 -0.04 1.87 1.66 2adcA12 LYS 485 HB3 -0.17 0.07 -0.03 -0.04 1.79 1.61 2adcA12 LYS 485 HG2 -0.05 0.05 0.14 -0.04 1.46 1.56 2adcA12 LYS 485 HG3 -0.06 0.01 -0.14 -0.04 1.46 1.23 2adcA12 LYS 485 HD2 -0.08 -0.04 -0.03 -0.04 1.69 1.49 2adcA12 LYS 485 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.48 2adcA12 LYS 485 HE2 -0.07 0.03 0.02 -0.04 2.99 2.93 2adcA12 LYS 485 HE3 -0.06 0.02 0.03 -0.04 2.99 2.94 2adcA12 PHE 486 H 0.16 0.15 0.10 -0.55 8.34 8.20 2adcA12 PHE 486 HA -0.06 0.16 0.74 -0.75 4.62 4.71 2adcA12 PHE 486 HB2 0.18 -0.02 0.15 -0.04 3.15 3.41 2adcA12 PHE 486 HB3 0.09 0.00 -0.10 -0.04 3.06 3.02 2adcA12 PHE 486 HD2 0.18 0.06 0.02 -0.04 7.28 7.50 2adcA12 PHE 486 HE2 0.07 -0.06 -0.15 -0.04 7.38 7.20 2adcA12 PHE 486 HZ 0.09 -0.00 -0.39 -0.04 7.32 6.98 2adcA12 PHE 487 H 0.41 0.65 0.21 -0.55 8.34 9.06 2adcA12 PHE 487 HA 0.03 0.12 0.63 -0.75 4.62 4.64 2adcA12 PHE 487 HB2 0.04 0.06 -0.03 -0.04 3.15 3.18 2adcA12 PHE 487 HB3 0.03 -0.13 0.14 -0.04 3.06 3.06 2adcA12 PHE 487 HD2 -0.03 -0.02 -0.11 -0.04 7.28 7.08 2adcA12 PHE 487 HE2 -0.02 0.03 -0.12 -0.04 7.38 7.23 2adcA12 PHE 487 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 2adcA12 GLN 488 H 0.04 0.49 -0.02 -0.55 8.47 8.43 2adcA12 GLN 488 HA 0.01 0.09 0.32 -0.75 4.36 4.03 2adcA12 GLN 488 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 2adcA12 GLN 488 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2adcA12 GLN 488 HG2 -0.02 0.01 -0.00 -0.04 2.40 2.34 2adcA12 GLN 488 HG3 0.07 0.08 0.01 -0.04 2.39 2.51 2adcA12 GLN 488 HE21 0.02 0.03 0.06 -0.04 6.97 7.03 2adcA12 GLN 488 HE22 0.02 0.01 0.03 -0.04 7.69 7.70 2adcA12 LYS 489 H 0.01 0.03 -0.26 -0.55 8.42 7.64 2adcA12 LYS 489 HA 0.02 0.11 0.43 -0.75 4.32 4.13 2adcA12 LYS 489 HB2 0.06 -0.05 -0.01 -0.04 1.87 1.82 2adcA12 LYS 489 HB3 0.04 0.06 0.01 -0.04 1.79 1.85 2adcA12 LYS 489 HG2 -0.01 0.05 0.02 -0.04 1.46 1.47 2adcA12 LYS 489 HG3 -0.05 -0.08 0.02 -0.04 1.46 1.31 2adcA12 LYS 489 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 2adcA12 LYS 489 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 2adcA12 LYS 489 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.92 2adcA12 LYS 489 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.84 2adcA12 ASP 490 H 0.14 0.16 -0.29 -0.55 8.40 7.87 2adcA12 ASP 490 HA 0.06 0.22 0.69 -0.75 4.63 4.85 2adcA12 ASP 490 HB2 0.20 -0.07 0.01 -0.04 2.71 2.81 2adcA12 ASP 490 HB3 0.07 0.03 0.03 -0.04 2.70 2.79 2adcA12 ARG 491 H 0.09 0.39 0.13 -0.55 8.46 8.52 2adcA12 ARG 491 HA 0.05 -0.03 0.28 -0.75 4.34 3.88 2adcA12 ARG 491 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.94 2adcA12 ARG 491 HB3 -0.01 0.04 0.03 -0.04 1.80 1.81 2adcA12 ARG 491 HG2 0.00 0.14 -0.10 -0.04 1.67 1.66 2adcA12 ARG 491 HG3 -0.02 -0.04 -0.02 -0.04 1.67 1.55 2adcA12 ARG 491 HD2 0.02 -0.12 -0.59 -0.04 3.22 2.48 2adcA12 ARG 491 HD3 0.00 -0.00 -0.16 -0.04 3.22 3.02 2adcA12 LYS 492 H 0.07 -0.10 -0.10 -0.55 8.42 7.74 2adcA12 LYS 492 HA 0.02 0.32 0.68 -0.75 4.32 4.59 2adcA12 LYS 492 HB2 0.01 -0.02 -0.08 -0.04 1.87 1.74 2adcA12 LYS 492 HB3 -0.00 -0.17 0.11 -0.04 1.79 1.69 2adcA12 LYS 492 HG2 0.02 -0.00 0.06 -0.04 1.46 1.49 2adcA12 LYS 492 HG3 0.02 0.21 -0.24 -0.04 1.46 1.41 2adcA12 LYS 492 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 2adcA12 LYS 492 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2adcA12 LYS 492 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 2adcA12 LYS 492 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 2adcA12 MET 493 H 0.10 0.05 0.17 -0.55 8.47 8.24 2adcA12 MET 493 HA -0.11 0.31 0.88 -0.75 4.52 4.85 2adcA12 MET 493 HB2 -0.16 -0.14 -0.02 -0.04 2.15 1.80 2adcA12 MET 493 HB3 -0.54 0.07 0.04 -0.04 2.03 1.56 2adcA12 MET 493 HG2 -0.16 0.17 0.04 -0.04 2.63 2.64 2adcA12 MET 493 HG3 -0.08 -0.08 -0.41 -0.04 2.56 1.95 2adcA12 MET 493 HE3 -0.09 -0.01 -0.07 -0.04 2.10 1.88 2adcA12 ALA 494 H -0.26 0.74 0.36 -0.55 8.40 8.69 2adcA12 ALA 494 HA 0.08 0.08 0.63 -0.75 4.34 4.39 2adcA12 ALA 494 HB3 -0.59 0.02 -0.09 -0.04 1.41 0.72 2adcA12 LEU 495 H -0.18 0.61 0.32 -0.55 8.37 8.57 2adcA12 LEU 495 HA -0.12 0.25 0.86 -0.75 4.35 4.58 2adcA12 LEU 495 HB2 -0.15 -0.16 -0.05 -0.04 1.64 1.24 2adcA12 LEU 495 HB3 -0.08 0.09 -0.08 -0.04 1.64 1.53 2adcA12 LEU 495 HG 0.14 -0.02 -0.03 -0.04 1.64 1.69 2adcA12 LEU 495 HD13 -0.02 -0.00 -0.30 -0.04 0.93 0.57 2adcA12 LEU 495 HD23 0.17 0.04 -0.05 -0.04 0.89 1.01 2adcA12 ILE 496 H -0.17 0.68 0.11 -0.55 8.25 8.32 2adcA12 ILE 496 HA -0.19 0.09 0.49 -0.75 4.18 3.82 2adcA12 ILE 496 HB -0.49 -0.03 -0.12 -0.04 1.89 1.21 2adcA12 ILE 496 HG12 -0.02 0.11 0.21 -0.04 1.49 1.75 2adcA12 ILE 496 HG13 -0.36 0.02 -0.17 -0.04 1.21 0.67 2adcA12 ILE 496 HG23 -0.32 0.02 -0.21 -0.04 0.93 0.38 2adcA12 ILE 496 HD13 -0.72 -0.01 -0.13 -0.04 0.88 -0.03 2adcA12 GLN 497 H -0.04 0.64 -0.04 -0.55 8.47 8.48 2adcA12 GLN 497 HA 0.01 0.25 0.89 -0.75 4.36 4.76 2adcA12 GLN 497 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.08 2adcA12 GLN 497 HB3 0.01 -0.15 0.11 -0.04 2.02 1.94 2adcA12 GLN 497 HG2 0.03 0.14 -0.12 -0.04 2.40 2.41 2adcA12 GLN 497 HG3 0.03 0.06 -0.01 -0.04 2.39 2.43 2adcA12 GLN 497 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 2adcA12 GLN 497 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2adcA12 MET 498 H 0.06 0.79 0.34 -0.55 8.47 9.11 2adcA12 MET 498 HA 0.06 0.10 1.04 -0.75 4.52 4.96 2adcA12 MET 498 HB2 0.11 0.09 0.16 -0.04 2.15 2.46 2adcA12 MET 498 HB3 0.10 -0.10 0.22 -0.04 2.03 2.21 2adcA12 MET 498 HG2 0.12 -0.01 -0.12 -0.04 2.63 2.57 2adcA12 MET 498 HG3 0.21 0.03 -0.20 -0.04 2.56 2.56 2adcA12 MET 498 HE3 0.16 0.03 -0.23 -0.04 2.10 2.02 2adcA12 GLY 499 H 0.05 0.67 0.34 -0.55 8.43 8.95 2adcA12 GLY 499 HA2 0.03 0.11 0.50 -0.51 4.01 4.13 2adcA12 GLY 499 HA3 0.03 0.02 0.35 -0.51 4.01 3.91 2adcA12 SER 500 H 0.06 0.14 -0.09 -0.55 8.46 8.02 2adcA12 SER 500 HA 0.03 0.20 0.51 -0.75 4.49 4.48 2adcA12 SER 500 HB2 0.03 0.24 -0.05 -0.04 3.95 4.13 2adcA12 SER 500 HB3 0.03 -0.14 0.01 -0.04 3.93 3.79 2adcA12 VAL 501 H 0.03 0.25 0.14 -0.55 8.24 8.10 2adcA12 VAL 501 HA 0.08 0.11 0.24 -0.75 4.13 3.81 2adcA12 VAL 501 HB 0.01 0.03 0.06 -0.04 2.12 2.18 2adcA12 VAL 501 HG13 -0.01 0.04 -0.22 -0.04 0.97 0.74 2adcA12 VAL 501 HG23 0.01 -0.02 0.08 -0.04 0.95 0.98 2adcA12 GLU 502 H 0.02 0.05 -0.14 -0.55 8.60 7.99 2adcA12 GLU 502 HA -0.01 0.15 0.41 -0.75 4.29 4.08 2adcA12 GLU 502 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 2adcA12 GLU 502 HB3 0.01 -0.08 0.08 -0.04 1.99 1.95 2adcA12 GLU 502 HG2 0.01 0.02 -0.23 -0.04 2.34 2.10 2adcA12 GLU 502 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2adcA12 GLU 503 H 0.05 0.01 -0.26 -0.55 8.60 7.85 2adcA12 GLU 503 HA 0.05 0.12 0.36 -0.75 4.29 4.07 2adcA12 GLU 503 HB2 0.08 0.05 0.18 -0.04 2.09 2.36 2adcA12 GLU 503 HB3 0.08 0.05 0.07 -0.04 1.99 2.15 2adcA12 GLU 503 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 2adcA12 GLU 503 HG3 0.05 -0.06 0.14 -0.04 2.34 2.43 2adcA12 ALA 504 H 0.12 0.35 -0.22 -0.55 8.40 8.11 2adcA12 ALA 504 HA 0.22 0.01 0.36 -0.75 4.34 4.17 2adcA12 ALA 504 HB3 0.28 0.02 0.05 -0.04 1.41 1.72 2adcA12 VAL 505 H 0.16 0.51 -0.18 -0.55 8.24 8.19 2adcA12 VAL 505 HA 0.39 0.05 0.41 -0.75 4.13 4.23 2adcA12 VAL 505 HB 0.03 0.07 0.21 -0.04 2.12 2.39 2adcA12 VAL 505 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 2adcA12 VAL 505 HG23 0.17 0.01 0.01 -0.04 0.95 1.09 2adcA12 GLN 506 H 0.06 0.55 -0.06 -0.55 8.47 8.48 2adcA12 GLN 506 HA 0.03 0.01 0.38 -0.75 4.36 4.03 2adcA12 GLN 506 HB2 0.02 0.07 0.12 -0.04 2.15 2.32 2adcA12 GLN 506 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 2adcA12 GLN 506 HG2 0.00 -0.01 0.09 -0.04 2.40 2.45 2adcA12 GLN 506 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 2adcA12 GLN 506 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 2adcA12 GLN 506 HE22 0.03 -0.01 -0.09 -0.04 7.69 7.58 2adcA12 ALA 507 H 0.03 0.51 -0.22 -0.55 8.40 8.18 2adcA12 ALA 507 HA -0.22 0.03 0.49 -0.75 4.34 3.88 2adcA12 ALA 507 HB3 -0.24 0.02 0.08 -0.04 1.41 1.22 2adcA12 LEU 508 H 0.03 0.46 -0.23 -0.55 8.37 8.09 2adcA12 LEU 508 HA -0.00 -0.03 0.53 -0.75 4.35 4.09 2adcA12 LEU 508 HB2 -0.15 -0.00 0.03 -0.04 1.64 1.47 2adcA12 LEU 508 HB3 0.07 0.11 0.15 -0.04 1.64 1.92 2adcA12 LEU 508 HG 0.02 -0.02 -0.03 -0.04 1.64 1.57 2adcA12 LEU 508 HD13 -0.28 -0.02 -0.09 -0.04 0.93 0.51 2adcA12 LEU 508 HD23 0.02 0.01 -0.26 -0.04 0.89 0.62 2adcA12 ILE 509 H 0.06 0.53 -0.03 -0.55 8.25 8.26 2adcA12 ILE 509 HA 0.07 -0.01 0.36 -0.75 4.18 3.85 2adcA12 ILE 509 HB 0.05 0.06 0.17 -0.04 1.89 2.13 2adcA12 ILE 509 HG12 0.11 -0.05 0.03 -0.04 1.49 1.53 2adcA12 ILE 509 HG13 0.12 0.08 0.06 -0.04 1.21 1.43 2adcA12 ILE 509 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.82 2adcA12 ILE 509 HD13 0.08 -0.04 -0.11 -0.04 0.88 0.77 2adcA12 ASP 510 H -0.02 0.44 -0.33 -0.55 8.40 7.94 2adcA12 ASP 510 HA -0.00 0.03 0.52 -0.75 4.63 4.41 2adcA12 ASP 510 HB2 -0.06 0.02 0.05 -0.04 2.71 2.69 2adcA12 ASP 510 HB3 -0.15 -0.03 0.16 -0.04 2.70 2.63 2adcA12 LEU 511 H -0.16 0.52 0.07 -0.55 8.37 8.26 2adcA12 LEU 511 HA -0.05 -0.01 0.15 -0.75 4.35 3.69 2adcA12 LEU 511 HB2 -0.27 0.11 0.03 -0.04 1.64 1.46 2adcA12 LEU 511 HB3 -0.15 -0.11 0.05 -0.04 1.64 1.38 2adcA12 LEU 511 HG -0.40 0.05 0.05 -0.04 1.64 1.29 2adcA12 LEU 511 HD13 -1.06 -0.01 -0.22 -0.04 0.93 -0.39 2adcA12 LEU 511 HD23 -0.43 0.01 -0.07 -0.04 0.89 0.36 2adcA12 HIS 512 H 0.07 0.48 -0.11 -0.55 8.41 8.31 2adcA12 HIS 512 HA 0.08 0.01 0.56 -0.75 4.63 4.52 2adcA12 HIS 512 HB2 -0.00 -0.00 0.17 -0.04 3.26 3.39 2adcA12 HIS 512 HB3 0.02 0.05 0.13 -0.04 3.20 3.35 2adcA12 HIS 512 HD2 0.04 0.02 -0.25 -0.04 6.97 6.72 2adcA12 HIS 512 HE1 0.05 -0.04 0.07 -0.04 7.75 7.78 2adcA12 ASN 513 H -0.03 0.64 0.43 -0.55 8.53 9.02 2adcA12 ASN 513 HA -0.36 -0.01 0.24 -0.75 4.76 3.87 2adcA12 ASN 513 HB2 -0.02 -0.01 -0.13 -0.04 2.88 2.68 2adcA12 ASN 513 HB3 -0.01 0.13 0.29 -0.04 2.79 3.16 2adcA12 ASN 513 HD21 -1.31 0.04 0.02 -0.04 7.03 5.73 2adcA12 ASN 513 HD22 -0.41 -0.05 0.02 -0.04 7.74 7.26 2adcA12 HIS 514 H 0.12 0.62 -0.06 -0.55 8.41 8.55 2adcA12 HIS 514 HA 0.00 0.05 0.57 -0.75 4.63 4.50 2adcA12 HIS 514 HB2 -0.02 0.13 0.07 -0.04 3.26 3.40 2adcA12 HIS 514 HB3 -0.00 0.02 0.28 -0.04 3.20 3.46 2adcA12 HIS 514 HD2 0.03 -0.08 0.00 -0.04 6.97 6.87 2adcA12 HIS 514 HE1 0.00 0.00 -0.07 -0.04 7.75 7.64 2adcA12 ASP 515 H -0.14 0.29 0.16 -0.55 8.40 8.16 2adcA12 ASP 515 HA 0.04 -0.00 0.45 -0.75 4.63 4.36 2adcA12 ASP 515 HB2 -0.02 0.11 0.01 -0.04 2.71 2.77 2adcA12 ASP 515 HB3 -0.07 0.01 0.15 -0.04 2.70 2.75 2adcA12 LEU 516 H -0.07 0.41 0.05 -0.55 8.37 8.21 2adcA12 LEU 516 HA -0.10 0.11 0.56 -0.75 4.35 4.16 2adcA12 LEU 516 HB2 0.07 -0.04 0.08 -0.04 1.64 1.72 2adcA12 LEU 516 HB3 0.08 -0.00 0.02 -0.04 1.64 1.70 2adcA12 LEU 516 HG 0.16 -0.07 -0.02 -0.04 1.64 1.67 2adcA12 LEU 516 HD13 0.13 0.06 0.12 -0.04 0.93 1.19 2adcA12 LEU 516 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.71 2adcA12 GLY 517 H 0.03 0.03 -0.49 -0.55 8.43 7.45 2adcA12 GLY 517 HA2 0.05 0.12 0.57 -0.51 4.01 4.24 2adcA12 GLY 517 HA3 0.09 -0.07 0.26 -0.51 4.01 3.79 2adcA12 GLU 518 H 0.09 0.01 0.15 -0.55 8.60 8.31 2adcA12 GLU 518 HA 0.02 0.21 0.71 -0.75 4.29 4.48 2adcA12 GLU 518 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 2adcA12 GLU 518 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 2adcA12 GLU 518 HG2 0.05 0.06 -0.15 -0.04 2.34 2.26 2adcA12 GLU 518 HG3 0.06 0.04 0.01 -0.04 2.34 2.42 2adcA12 ASN 519 H 0.07 -0.25 0.07 -0.55 8.53 7.87 2adcA12 ASN 519 HA 0.01 0.18 0.31 -0.75 4.76 4.51 2adcA12 ASN 519 HB2 -0.06 -0.07 -0.14 -0.04 2.88 2.58 2adcA12 ASN 519 HB3 -0.16 0.03 -0.05 -0.04 2.79 2.57 2adcA12 ASN 519 HD21 -0.01 0.51 0.32 -0.04 7.03 7.80 2adcA12 ASN 519 HD22 -0.01 -0.05 0.07 -0.04 7.74 7.71 2adcA12 HIS 520 H 0.10 -0.20 0.13 -0.55 8.41 7.89 2adcA12 HIS 520 HA -0.10 0.18 0.59 -0.75 4.63 4.55 2adcA12 HIS 520 HB2 -0.01 -0.20 0.28 -0.04 3.26 3.29 2adcA12 HIS 520 HB3 -0.04 0.37 0.19 -0.04 3.20 3.68 2adcA12 HIS 520 HD2 -0.05 0.12 -0.01 -0.04 6.97 6.99 2adcA12 HIS 520 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 2adcA12 HIS 521 H -0.02 0.43 0.17 -0.55 8.41 8.44 2adcA12 HIS 521 HA 0.01 -0.01 0.70 -0.75 4.63 4.57 2adcA12 HIS 521 HB2 -0.02 -0.04 -0.48 -0.04 3.26 2.68 2adcA12 HIS 521 HB3 -0.03 -0.03 -0.17 -0.04 3.20 2.93 2adcA12 HIS 521 HD2 -0.04 0.17 0.10 -0.04 6.97 7.16 2adcA12 HIS 521 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 2adcA12 LEU 522 H 0.17 0.43 0.20 -0.55 8.37 8.62 2adcA12 LEU 522 HA 0.01 0.12 0.61 -0.75 4.35 4.34 2adcA12 LEU 522 HB2 0.14 0.04 0.25 -0.04 1.64 2.03 2adcA12 LEU 522 HB3 0.04 0.02 -0.14 -0.04 1.64 1.51 2adcA12 LEU 522 HG 0.14 -0.05 -0.03 -0.04 1.64 1.66 2adcA12 LEU 522 HD13 0.09 0.02 -0.03 -0.04 0.93 0.97 2adcA12 LEU 522 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.93 2adcA12 ARG 523 H -0.09 0.59 0.35 -0.55 8.46 8.76 2adcA12 ARG 523 HA -0.61 0.10 0.68 -0.75 4.34 3.75 2adcA12 ARG 523 HB2 -0.07 -0.09 -0.01 -0.04 1.90 1.69 2adcA12 ARG 523 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 2adcA12 ARG 523 HG2 0.02 0.06 -0.01 -0.04 1.67 1.70 2adcA12 ARG 523 HG3 -0.27 0.08 -0.25 -0.04 1.67 1.19 2adcA12 ARG 523 HD2 -0.03 -0.10 -0.11 -0.04 3.22 2.94 2adcA12 ARG 523 HD3 0.07 0.02 -0.04 -0.04 3.22 3.23 2adcA12 VAL 524 H -0.05 0.26 0.13 -0.55 8.24 8.04 2adcA12 VAL 524 HA -0.01 0.10 0.90 -0.75 4.13 4.36 2adcA12 VAL 524 HB 0.13 0.04 0.06 -0.04 2.12 2.31 2adcA12 VAL 524 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 2adcA12 VAL 524 HG23 0.03 0.00 -0.44 -0.04 0.95 0.49 2adcA12 SER 525 H -0.07 0.53 0.38 -0.55 8.46 8.75 2adcA12 SER 525 HA -0.30 0.12 0.56 -0.75 4.49 4.11 2adcA12 SER 525 HB2 0.20 -0.03 0.02 -0.04 3.95 4.10 2adcA12 SER 525 HB3 0.12 0.16 0.28 -0.04 3.93 4.44 2adcA12 PHE 526 H 0.07 0.40 0.26 -0.55 8.34 8.51 2adcA12 PHE 526 HA 0.09 0.06 0.97 -0.75 4.62 4.98 2adcA12 PHE 526 HB2 0.18 0.10 -0.01 -0.04 3.15 3.37 2adcA12 PHE 526 HB3 0.13 0.05 0.11 -0.04 3.06 3.30 2adcA12 PHE 526 HD2 0.05 0.23 -0.05 -0.04 7.28 7.47 2adcA12 PHE 526 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 2adcA12 PHE 526 HZ 0.13 -0.03 -0.08 -0.04 7.32 7.31 2adcA12 SER 527 H 0.18 0.67 0.20 -0.55 8.46 8.97 2adcA12 SER 527 HA -0.13 0.07 0.49 -0.75 4.49 4.16 2adcA12 SER 527 HB2 0.04 0.09 -0.50 -0.04 3.95 3.55 2adcA12 SER 527 HB3 0.01 0.12 -0.06 -0.04 3.93 3.96 2adcA12 LYS 528 H -1.00 0.28 0.14 -0.55 8.42 7.28 2adcA12 LYS 528 HA -0.97 0.04 0.45 -0.75 4.32 3.09 2adcA12 LYS 528 HB2 -0.36 -0.08 0.01 -0.04 1.87 1.41 2adcA12 LYS 528 HB3 -0.29 -0.01 -0.09 -0.04 1.79 1.37 2adcA12 LYS 528 HG2 -0.58 0.02 0.07 -0.04 1.46 0.93 2adcA12 LYS 528 HG3 -1.14 0.07 0.10 -0.04 1.46 0.44 2adcA12 LYS 528 HD2 -0.28 -0.04 -0.01 -0.04 1.69 1.32 2adcA12 LYS 528 HD3 -0.15 -0.04 -0.01 -0.04 1.68 1.45 2adcA12 LYS 528 HE2 -0.00 0.04 0.06 -0.04 2.99 3.04 2adcA12 LYS 528 HE3 -0.10 -0.07 -0.02 -0.04 2.99 2.75 2adcA12 SER 529 H -0.15 -0.02 -0.48 -0.55 8.46 7.27 2adcA12 SER 529 HA -0.05 0.17 0.60 -0.75 4.49 4.46 2adcA12 SER 529 HB2 -0.02 -0.02 -0.09 -0.04 3.95 3.78 2adcA12 SER 529 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.91 2adcA12 THR 530 H -0.02 0.19 0.12 -0.55 8.28 8.02 2adcA12 THR 530 HA -0.01 0.13 0.70 -0.75 4.39 4.46 2adcA12 THR 530 HB -0.00 0.04 0.00 -0.04 4.32 4.32 2adcA12 THR 530 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 2adcA12 ILE 531 H -0.01 0.14 -0.03 -0.55 8.25 7.81 2adcA12 ILE 531 HA -0.04 0.13 0.22 -0.75 4.18 3.75 2adcA12 ILE 531 HB -0.01 0.03 -0.00 -0.04 1.89 1.87 2adcA12 ILE 531 HG12 -0.03 -0.12 -0.32 -0.04 1.49 0.97 2adcA12 ILE 531 HG13 -0.06 0.02 -0.30 -0.04 1.21 0.82 2adcA12 ILE 531 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2adcA12 ILE 531 HD13 -0.02 0.03 -0.30 -0.04 0.88 0.54