============================================================================= 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 -0.401 -7.076 3.434 -99.200 -91.000 PHE 35 1.000 5.468 -0.565 -1.893 -99.200 -91.000 TYR 38 0.840 -0.595 2.450 -4.414 -99.200 -91.000 PHE 48 1.000 22.756 -1.296 7.219 -99.200 -91.000 HIS 70 0.900 -0.908 4.925 -8.580 -99.200 -91.000 HIS 74 0.900 2.312 8.943 -1.970 -99.200 -91.000 HIS 77 0.900 8.492 7.706 6.130 -99.200 -91.000 HIS 88 0.900 18.591 -6.791 -5.856 -99.200 -91.000 TYR 107 0.840 3.123 -8.618 5.048 -99.200 -91.000 HIS 113 0.900 -5.204 -4.935 0.493 -99.200 -91.000 PHE 115 1.000 -6.622 -5.193 -4.083 -99.200 -91.000 PHE 123 1.000 -5.511 -6.976 -9.255 -99.200 -91.000 PHE 127 1.000 -8.801 1.639 -5.669 -99.200 -91.000 HIS 134 0.900 -15.135 2.406 -2.464 -99.200 -91.000 PHE 151 1.000 -11.711 7.514 6.812 -99.200 -91.000 PHE 161 1.000 -20.414 9.741 5.418 -99.200 -91.000 PHE 163 1.000 -23.167 5.461 6.000 -99.200 -91.000 PHE 164 1.000 -20.996 3.619 -3.234 -99.200 -91.000 HIS 189 0.900 -7.163 -1.789 3.811 -99.200 -91.000 HIS 191 0.900 -11.645 1.068 14.040 -99.200 -91.000 HIS 197 0.900 -19.038 -9.084 9.642 -99.200 -91.000 HIS 198 0.900 -11.198 -5.394 7.319 -99.200 -91.000 PHE 203 1.000 -5.313 6.829 -1.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2adcA19 GLY 324 H 0.00 0.15 0.14 -0.55 8.43 8.17 2adcA19 GLY 324 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 2adcA19 GLY 324 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 2adcA19 ARG 325 H 0.00 0.22 0.13 -0.55 8.46 8.25 2adcA19 ARG 325 HA 0.00 0.11 0.62 -0.75 4.34 4.32 2adcA19 ARG 325 HB2 0.00 -0.02 0.13 -0.04 1.90 1.98 2adcA19 ARG 325 HB3 0.00 0.04 -0.09 -0.04 1.80 1.70 2adcA19 ARG 325 HG2 0.00 -0.10 -0.04 -0.04 1.67 1.49 2adcA19 ARG 325 HG3 0.00 0.19 -0.17 -0.04 1.67 1.65 2adcA19 ARG 325 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2adcA19 ARG 325 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2adcA19 ILE 326 H 0.00 0.10 0.13 -0.55 8.25 7.93 2adcA19 ILE 326 HA 0.00 0.05 0.54 -0.75 4.18 4.02 2adcA19 ILE 326 HB 0.00 0.04 0.12 -0.04 1.89 2.01 2adcA19 ILE 326 HG12 0.00 0.17 -0.21 -0.04 1.49 1.41 2adcA19 ILE 326 HG13 0.00 -0.01 0.01 -0.04 1.21 1.18 2adcA19 ILE 326 HG23 0.00 -0.00 0.04 -0.04 0.93 0.93 2adcA19 ILE 326 HD13 0.00 -0.02 0.05 -0.04 0.88 0.87 2adcA19 ALA 327 H 0.00 0.07 0.14 -0.55 8.40 8.06 2adcA19 ALA 327 HA 0.00 0.12 0.67 -0.75 4.34 4.37 2adcA19 ALA 327 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2adcA19 ILE 328 H 0.00 0.08 0.11 -0.55 8.25 7.90 2adcA19 ILE 328 HA 0.00 0.10 0.52 -0.75 4.18 4.05 2adcA19 ILE 328 HB 0.00 -0.04 0.15 -0.04 1.89 1.96 2adcA19 ILE 328 HG12 0.00 0.03 0.03 -0.04 1.49 1.52 2adcA19 ILE 328 HG13 0.00 -0.06 0.08 -0.04 1.21 1.19 2adcA19 ILE 328 HG23 0.00 0.05 -0.03 -0.04 0.93 0.91 2adcA19 ILE 328 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 2adcA19 PRO 329 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2adcA19 PRO 329 HB2 0.00 0.02 0.09 -0.04 2.28 2.36 2adcA19 PRO 329 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 2adcA19 PRO 329 HG2 0.00 0.02 0.04 -0.04 2.03 2.06 2adcA19 PRO 329 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 2adcA19 PRO 329 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 2adcA19 PRO 329 HD3 0.00 0.26 0.27 -0.04 3.65 4.14 2adcA19 GLY 330 H 0.00 0.09 0.18 -0.55 8.43 8.15 2adcA19 GLY 330 HA2 0.00 0.19 0.75 -0.51 4.01 4.44 2adcA19 GLY 330 HA3 0.00 0.01 0.29 -0.51 4.01 3.81 2adcA19 LEU 331 H 0.00 0.14 0.13 -0.55 8.37 8.09 2adcA19 LEU 331 HA 0.00 0.15 0.62 -0.75 4.35 4.37 2adcA19 LEU 331 HB2 0.01 0.01 0.17 -0.04 1.64 1.78 2adcA19 LEU 331 HB3 0.00 0.06 -0.16 -0.04 1.64 1.50 2adcA19 LEU 331 HG 0.01 0.03 -0.24 -0.04 1.64 1.40 2adcA19 LEU 331 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2adcA19 LEU 331 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2adcA19 ALA 332 H 0.01 0.24 0.19 -0.55 8.40 8.29 2adcA19 ALA 332 HA 0.01 0.14 0.62 -0.75 4.34 4.35 2adcA19 ALA 332 HB3 0.01 0.03 -0.09 -0.04 1.41 1.31 2adcA19 GLY 333 H 0.01 0.16 0.07 -0.55 8.43 8.13 2adcA19 GLY 333 HA2 0.01 0.09 0.58 -0.51 4.01 4.18 2adcA19 GLY 333 HA3 0.02 0.03 0.40 -0.51 4.01 3.94 2adcA19 ALA 334 H 0.01 0.31 0.14 -0.55 8.40 8.31 2adcA19 ALA 334 HA 0.01 0.05 0.33 -0.75 4.34 3.97 2adcA19 ALA 334 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2adcA19 GLY 335 H 0.01 0.04 0.12 -0.55 8.43 8.06 2adcA19 GLY 335 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 2adcA19 GLY 335 HA3 0.02 0.09 0.59 -0.51 4.01 4.19 2adcA19 ASN 336 H 0.02 0.10 0.09 -0.55 8.53 8.19 2adcA19 ASN 336 HA 0.03 0.29 0.85 -0.75 4.76 5.17 2adcA19 ASN 336 HB2 0.01 -0.08 0.20 -0.04 2.88 2.97 2adcA19 ASN 336 HB3 0.01 0.14 0.10 -0.04 2.79 2.99 2adcA19 ASN 336 HD21 0.00 0.58 -0.18 -0.04 7.03 7.39 2adcA19 ASN 336 HD22 -0.01 -0.10 -0.13 -0.04 7.74 7.46 2adcA19 SER 337 H 0.04 0.29 -0.07 -0.55 8.46 8.17 2adcA19 SER 337 HA 0.05 0.06 0.22 -0.75 4.49 4.07 2adcA19 SER 337 HB2 0.05 0.13 0.07 -0.04 3.95 4.16 2adcA19 SER 337 HB3 0.06 0.07 -0.20 -0.04 3.93 3.82 2adcA19 VAL 338 H 0.05 0.67 -0.26 -0.55 8.24 8.15 2adcA19 VAL 338 HA 0.07 0.09 0.89 -0.75 4.13 4.42 2adcA19 VAL 338 HB 0.09 -0.05 -0.05 -0.04 2.12 2.07 2adcA19 VAL 338 HG13 0.07 -0.00 -0.47 -0.04 0.97 0.54 2adcA19 VAL 338 HG23 0.08 -0.06 -0.35 -0.04 0.95 0.58 2adcA19 LEU 339 H 0.07 0.58 0.26 -0.55 8.37 8.74 2adcA19 LEU 339 HA 0.07 0.11 0.73 -0.75 4.35 4.51 2adcA19 LEU 339 HB2 0.23 -0.08 -0.05 -0.04 1.64 1.70 2adcA19 LEU 339 HB3 0.21 0.05 -0.18 -0.04 1.64 1.68 2adcA19 LEU 339 HG 0.10 -0.01 -0.12 -0.04 1.64 1.57 2adcA19 LEU 339 HD13 0.13 0.02 -0.08 -0.04 0.93 0.96 2adcA19 LEU 339 HD23 0.04 0.04 -0.11 -0.04 0.89 0.82 2adcA19 LEU 340 H 0.06 0.63 0.35 -0.55 8.37 8.86 2adcA19 LEU 340 HA 0.06 0.14 0.92 -0.75 4.35 4.72 2adcA19 LEU 340 HB2 0.06 -0.09 0.11 -0.04 1.64 1.68 2adcA19 LEU 340 HB3 0.04 -0.00 0.17 -0.04 1.64 1.80 2adcA19 LEU 340 HG 0.03 0.02 -0.31 -0.04 1.64 1.34 2adcA19 LEU 340 HD13 0.04 0.02 0.06 -0.04 0.93 1.02 2adcA19 LEU 340 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 2adcA19 VAL 341 H 0.04 0.67 0.29 -0.55 8.24 8.69 2adcA19 VAL 341 HA 0.07 0.24 0.90 -0.75 4.13 4.58 2adcA19 VAL 341 HB 0.02 -0.09 0.03 -0.04 2.12 2.04 2adcA19 VAL 341 HG13 0.11 0.01 -0.12 -0.04 0.97 0.93 2adcA19 VAL 341 HG23 0.10 0.02 -0.23 -0.04 0.95 0.80 2adcA19 SER 342 H 0.04 0.77 0.29 -0.55 8.46 9.01 2adcA19 SER 342 HA 0.01 0.19 1.06 -0.75 4.49 4.99 2adcA19 SER 342 HB2 0.00 0.02 0.07 -0.04 3.95 4.01 2adcA19 SER 342 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.81 2adcA19 ASN 343 H -0.01 0.36 0.29 -0.55 8.53 8.63 2adcA19 ASN 343 HA -0.00 0.08 0.39 -0.75 4.76 4.48 2adcA19 ASN 343 HB2 0.01 -0.07 0.03 -0.04 2.88 2.80 2adcA19 ASN 343 HB3 0.03 0.09 0.18 -0.04 2.79 3.05 2adcA19 ASN 343 HD21 0.03 0.49 0.12 -0.04 7.03 7.62 2adcA19 ASN 343 HD22 0.02 -0.08 0.08 -0.04 7.74 7.72 2adcA19 LEU 344 H 0.03 0.04 -0.66 -0.55 8.37 7.23 2adcA19 LEU 344 HA 0.26 0.06 0.30 -0.75 4.35 4.22 2adcA19 LEU 344 HB2 0.13 -0.05 -0.17 -0.04 1.64 1.50 2adcA19 LEU 344 HB3 0.12 0.03 -0.19 -0.04 1.64 1.56 2adcA19 LEU 344 HG 0.00 0.15 -0.41 -0.04 1.64 1.34 2adcA19 LEU 344 HD13 -0.03 -0.01 -0.53 -0.04 0.93 0.32 2adcA19 LEU 344 HD23 0.02 -0.02 -0.46 -0.04 0.89 0.40 2adcA19 ASN 345 H -0.57 0.14 -0.08 -0.55 8.53 7.48 2adcA19 ASN 345 HA -0.16 0.22 0.76 -0.75 4.76 4.84 2adcA19 ASN 345 HB2 -0.22 0.14 -0.07 -0.04 2.88 2.68 2adcA19 ASN 345 HB3 -0.82 -0.01 0.08 -0.04 2.79 2.00 2adcA19 ASN 345 HD21 -0.06 0.20 0.00 -0.04 7.03 7.13 2adcA19 ASN 345 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.59 2adcA19 PRO 346 HA -0.05 0.08 0.23 -0.51 4.44 4.19 2adcA19 PRO 346 HB2 -0.03 0.00 -0.02 -0.04 2.28 2.19 2adcA19 PRO 346 HB3 -0.02 0.10 0.01 -0.04 2.02 2.06 2adcA19 PRO 346 HG2 -0.05 -0.07 0.01 -0.04 2.03 1.88 2adcA19 PRO 346 HG3 -0.06 0.08 -0.07 -0.04 2.03 1.94 2adcA19 PRO 346 HD2 -0.07 0.07 0.15 -0.04 3.68 3.78 2adcA19 PRO 346 HD3 -0.08 0.36 -0.03 -0.04 3.65 3.85 2adcA19 GLU 347 H -0.07 0.09 -0.29 -0.55 8.60 7.77 2adcA19 GLU 347 HA -0.02 0.10 0.41 -0.75 4.29 4.02 2adcA19 GLU 347 HB2 -0.04 0.01 -0.01 -0.04 2.09 2.00 2adcA19 GLU 347 HB3 -0.02 0.05 0.05 -0.04 1.99 2.04 2adcA19 GLU 347 HG2 -0.03 -0.09 0.02 -0.04 2.34 2.20 2adcA19 GLU 347 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2adcA19 ARG 348 H -0.12 0.23 -0.42 -0.55 8.46 7.60 2adcA19 ARG 348 HA 0.02 0.17 0.67 -0.75 4.34 4.44 2adcA19 ARG 348 HB2 -0.08 -0.02 0.05 -0.04 1.90 1.81 2adcA19 ARG 348 HB3 0.09 0.02 0.16 -0.04 1.80 2.03 2adcA19 ARG 348 HG2 0.01 0.16 -0.27 -0.04 1.67 1.53 2adcA19 ARG 348 HG3 -0.02 -0.10 -0.24 -0.04 1.67 1.27 2adcA19 ARG 348 HD2 0.05 0.03 0.02 -0.04 3.22 3.27 2adcA19 ARG 348 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2adcA19 VAL 349 H -0.02 0.31 -0.13 -0.55 8.24 7.85 2adcA19 VAL 349 HA 0.15 0.11 0.61 -0.75 4.13 4.24 2adcA19 VAL 349 HB 0.10 0.02 -0.13 -0.04 2.12 2.06 2adcA19 VAL 349 HG13 0.01 0.00 -0.22 -0.04 0.97 0.73 2adcA19 VAL 349 HG23 0.14 -0.02 -0.05 -0.04 0.95 0.98 2adcA19 THR 350 H 0.07 0.16 0.10 -0.55 8.28 8.06 2adcA19 THR 350 HA 0.04 0.25 0.48 -0.75 4.39 4.41 2adcA19 THR 350 HB 0.04 0.24 -0.02 -0.04 4.32 4.53 2adcA19 THR 350 HG23 0.05 -0.05 -0.07 -0.04 1.22 1.11 2adcA19 PRO 351 HA 0.02 0.04 0.38 -0.51 4.44 4.38 2adcA19 PRO 351 HB2 0.15 0.06 0.00 -0.04 2.28 2.44 2adcA19 PRO 351 HB3 0.18 0.03 0.02 -0.04 2.02 2.21 2adcA19 PRO 351 HG2 0.05 0.17 0.04 -0.04 2.03 2.25 2adcA19 PRO 351 HG3 0.04 0.04 -0.01 -0.04 2.03 2.07 2adcA19 PRO 351 HD2 0.05 0.15 0.19 -0.04 3.68 4.02 2adcA19 PRO 351 HD3 0.03 0.19 0.08 -0.04 3.65 3.91 2adcA19 GLN 352 H 0.09 0.15 -0.34 -0.55 8.47 7.82 2adcA19 GLN 352 HA 0.18 0.08 0.39 -0.75 4.36 4.26 2adcA19 GLN 352 HB2 0.09 -0.00 0.06 -0.04 2.15 2.26 2adcA19 GLN 352 HB3 0.07 0.04 0.01 -0.04 2.02 2.10 2adcA19 GLN 352 HG2 0.11 0.06 -0.06 -0.04 2.40 2.47 2adcA19 GLN 352 HG3 0.15 -0.04 0.05 -0.04 2.39 2.51 2adcA19 GLN 352 HE21 0.05 0.01 -0.05 -0.04 6.97 6.94 2adcA19 GLN 352 HE22 0.04 0.01 -0.02 -0.04 7.69 7.69 2adcA19 SER 353 H 0.05 0.26 -0.22 -0.55 8.46 8.00 2adcA19 SER 353 HA 0.01 0.15 0.46 -0.75 4.49 4.36 2adcA19 SER 353 HB2 0.06 -0.04 0.17 -0.04 3.95 4.09 2adcA19 SER 353 HB3 0.05 0.01 0.03 -0.04 3.93 3.98 2adcA19 LEU 354 H 0.03 0.40 -0.01 -0.55 8.37 8.24 2adcA19 LEU 354 HA 0.09 0.01 0.39 -0.75 4.35 4.09 2adcA19 LEU 354 HB2 -0.07 0.03 0.08 -0.04 1.64 1.65 2adcA19 LEU 354 HB3 -0.28 -0.00 -0.07 -0.04 1.64 1.25 2adcA19 LEU 354 HG 0.02 -0.00 -0.04 -0.04 1.64 1.57 2adcA19 LEU 354 HD13 -0.05 -0.01 -0.23 -0.04 0.93 0.60 2adcA19 LEU 354 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 2adcA19 PHE 355 H -0.03 0.61 -0.23 -0.55 8.34 8.14 2adcA19 PHE 355 HA -0.40 -0.04 0.32 -0.75 4.62 3.75 2adcA19 PHE 355 HB2 -1.18 -0.01 0.05 -0.04 3.15 1.97 2adcA19 PHE 355 HB3 -0.33 0.11 0.17 -0.04 3.06 2.97 2adcA19 PHE 355 HD2 -0.34 0.03 0.00 -0.04 7.28 6.94 2adcA19 PHE 355 HE2 0.09 0.03 0.06 -0.04 7.38 7.52 2adcA19 PHE 355 HZ 0.19 -0.07 0.09 -0.04 7.32 7.49 2adcA19 ILE 356 H -0.14 0.57 -0.08 -0.55 8.25 8.05 2adcA19 ILE 356 HA -1.01 -0.02 0.38 -0.75 4.18 2.78 2adcA19 ILE 356 HB -0.20 0.05 0.19 -0.04 1.89 1.89 2adcA19 ILE 356 HG12 -0.21 -0.08 0.04 -0.04 1.49 1.20 2adcA19 ILE 356 HG13 0.01 -0.02 0.13 -0.04 1.21 1.28 2adcA19 ILE 356 HG23 -0.61 0.00 -0.09 -0.04 0.93 0.18 2adcA19 ILE 356 HD13 0.06 0.02 0.02 -0.04 0.88 0.94 2adcA19 LEU 357 H -0.15 0.60 -0.16 -0.55 8.37 8.12 2adcA19 LEU 357 HA -0.24 0.04 0.43 -0.75 4.35 3.81 2adcA19 LEU 357 HB2 0.20 0.06 0.17 -0.04 1.64 2.02 2adcA19 LEU 357 HB3 0.17 -0.03 0.01 -0.04 1.64 1.75 2adcA19 LEU 357 HG -0.01 0.07 0.05 -0.04 1.64 1.72 2adcA19 LEU 357 HD13 0.11 -0.03 -0.10 -0.04 0.93 0.87 2adcA19 LEU 357 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 2adcA19 PHE 358 H 0.37 0.60 0.05 -0.55 8.34 8.80 2adcA19 PHE 358 HA 0.13 0.01 0.32 -0.75 4.62 4.33 2adcA19 PHE 358 HB2 -0.08 0.13 0.02 -0.04 3.15 3.18 2adcA19 PHE 358 HB3 -0.02 -0.05 -0.10 -0.04 3.06 2.85 2adcA19 PHE 358 HD2 -0.01 0.05 0.00 -0.04 7.28 7.28 2adcA19 PHE 358 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 2adcA19 PHE 358 HZ -0.03 0.00 -0.12 -0.04 7.32 7.14 2adcA19 GLY 359 H -0.30 0.53 -0.35 -0.55 8.43 7.76 2adcA19 GLY 359 HA2 -0.34 -0.14 0.43 -0.51 4.01 3.46 2adcA19 GLY 359 HA3 -0.96 0.24 0.28 -0.51 4.01 3.06 2adcA19 VAL 360 H -0.59 0.56 -0.09 -0.55 8.24 7.56 2adcA19 VAL 360 HA -0.62 0.02 0.37 -0.75 4.13 3.14 2adcA19 VAL 360 HB -0.68 0.12 0.26 -0.04 2.12 1.78 2adcA19 VAL 360 HG13 -0.15 -0.03 -0.01 -0.04 0.97 0.74 2adcA19 VAL 360 HG23 -0.40 0.02 0.09 -0.04 0.95 0.61 2adcA19 TYR 361 H -0.46 0.38 -0.11 -0.55 8.29 7.55 2adcA19 TYR 361 HA -0.15 0.06 0.48 -0.75 4.56 4.19 2adcA19 TYR 361 HB2 -0.17 0.02 0.10 -0.04 3.06 2.96 2adcA19 TYR 361 HB3 -0.10 -0.08 0.07 -0.04 2.98 2.83 2adcA19 TYR 361 HD2 -0.29 -0.03 -0.19 -0.04 7.15 6.60 2adcA19 TYR 361 HE2 -0.37 0.06 -0.02 -0.04 6.85 6.48 2adcA19 GLY 362 H -0.06 0.30 -0.36 -0.55 8.43 7.76 2adcA19 GLY 362 HA2 -0.30 0.03 0.21 -0.51 4.01 3.44 2adcA19 GLY 362 HA3 -0.08 -0.04 0.72 -0.51 4.01 4.10 2adcA19 ASP 363 H 0.03 0.45 0.16 -0.55 8.40 8.49 2adcA19 ASP 363 HA 0.01 -0.02 0.26 -0.75 4.63 4.13 2adcA19 ASP 363 HB2 0.27 0.07 -0.18 -0.04 2.71 2.83 2adcA19 ASP 363 HB3 0.20 0.09 0.20 -0.04 2.70 3.16 2adcA19 VAL 364 H 0.12 0.26 0.06 -0.55 8.24 8.13 2adcA19 VAL 364 HA 0.10 0.06 0.87 -0.75 4.13 4.40 2adcA19 VAL 364 HB 0.07 -0.03 -0.29 -0.04 2.12 1.82 2adcA19 VAL 364 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2adcA19 VAL 364 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.61 2adcA19 GLN 365 H 0.10 0.71 0.34 -0.55 8.47 9.07 2adcA19 GLN 365 HA 0.16 0.14 0.53 -0.75 4.36 4.44 2adcA19 GLN 365 HB2 0.08 0.05 0.05 -0.04 2.15 2.29 2adcA19 GLN 365 HB3 0.09 -0.05 0.02 -0.04 2.02 2.03 2adcA19 GLN 365 HG2 0.10 0.07 -0.37 -0.04 2.40 2.16 2adcA19 GLN 365 HG3 0.09 0.02 -0.08 -0.04 2.39 2.38 2adcA19 GLN 365 HE21 0.13 -0.06 -0.42 -0.04 6.97 6.59 2adcA19 GLN 365 HE22 0.17 0.05 -0.30 -0.04 7.69 7.57 2adcA19 ARG 366 H 0.08 0.41 0.32 -0.55 8.46 8.72 2adcA19 ARG 366 HA 0.12 0.20 0.77 -0.75 4.34 4.68 2adcA19 ARG 366 HB2 0.04 -0.09 0.05 -0.04 1.90 1.87 2adcA19 ARG 366 HB3 0.04 0.05 0.08 -0.04 1.80 1.92 2adcA19 ARG 366 HG2 0.04 0.02 0.08 -0.04 1.67 1.77 2adcA19 ARG 366 HG3 0.05 -0.07 -0.39 -0.04 1.67 1.22 2adcA19 ARG 366 HD2 0.03 -0.10 -0.02 -0.04 3.22 3.08 2adcA19 ARG 366 HD3 0.02 0.12 -0.11 -0.04 3.22 3.20 2adcA19 VAL 367 H 0.08 0.63 0.25 -0.55 8.24 8.65 2adcA19 VAL 367 HA -0.03 0.08 0.84 -0.75 4.13 4.26 2adcA19 VAL 367 HB 0.11 -0.03 0.11 -0.04 2.12 2.26 2adcA19 VAL 367 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 2adcA19 VAL 367 HG23 -0.04 0.01 -0.30 -0.04 0.95 0.58 2adcA19 LYS 368 H -0.02 0.47 0.26 -0.55 8.42 8.58 2adcA19 LYS 368 HA 0.00 0.32 1.04 -0.75 4.32 4.93 2adcA19 LYS 368 HB2 -0.02 0.18 0.27 -0.04 1.87 2.26 2adcA19 LYS 368 HB3 -0.01 -0.05 -0.06 -0.04 1.79 1.63 2adcA19 LYS 368 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.46 2adcA19 LYS 368 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.36 2adcA19 LYS 368 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2adcA19 LYS 368 HD3 0.00 0.18 0.07 -0.04 1.68 1.90 2adcA19 LYS 368 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2adcA19 LYS 368 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2adcA19 ILE 369 H 0.01 0.85 0.35 -0.55 8.25 8.90 2adcA19 ILE 369 HA -0.01 0.07 0.80 -0.75 4.18 4.29 2adcA19 ILE 369 HB 0.00 0.07 0.08 -0.04 1.89 2.00 2adcA19 ILE 369 HG12 0.01 0.06 0.09 -0.04 1.49 1.61 2adcA19 ILE 369 HG13 0.02 -0.06 -0.05 -0.04 1.21 1.08 2adcA19 ILE 369 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2adcA19 ILE 369 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 2adcA19 LEU 370 H -0.01 0.63 0.31 -0.55 8.37 8.75 2adcA19 LEU 370 HA 0.12 0.11 0.81 -0.75 4.35 4.63 2adcA19 LEU 370 HB2 -0.08 0.07 -0.03 -0.04 1.64 1.56 2adcA19 LEU 370 HB3 -0.01 -0.07 0.08 -0.04 1.64 1.61 2adcA19 LEU 370 HG 0.02 -0.06 -0.41 -0.04 1.64 1.14 2adcA19 LEU 370 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 2adcA19 LEU 370 HD23 0.13 0.02 -0.07 -0.04 0.89 0.93 2adcA19 PHE 371 H 0.46 0.08 0.16 -0.55 8.34 8.48 2adcA19 PHE 371 HA -0.01 0.06 0.39 -0.75 4.62 4.31 2adcA19 PHE 371 HB2 -0.01 0.01 0.16 -0.04 3.15 3.27 2adcA19 PHE 371 HB3 -0.01 0.00 0.16 -0.04 3.06 3.17 2adcA19 PHE 371 HD2 -0.01 0.03 0.07 -0.04 7.28 7.33 2adcA19 PHE 371 HE2 -0.00 0.02 0.01 -0.04 7.38 7.37 2adcA19 PHE 371 HZ -0.00 0.02 0.00 -0.04 7.32 7.31 2adcA19 ASN 372 H 0.13 0.10 0.17 -0.55 8.53 8.39 2adcA19 ASN 372 HA -0.06 0.10 0.51 -0.75 4.76 4.56 2adcA19 ASN 372 HB2 0.00 -0.01 0.16 -0.04 2.88 3.00 2adcA19 ASN 372 HB3 0.02 0.05 0.14 -0.04 2.79 2.95 2adcA19 ASN 372 HD21 0.06 0.01 0.08 -0.04 7.03 7.14 2adcA19 ASN 372 HD22 0.07 0.04 0.02 -0.04 7.74 7.83 2adcA19 LYS 373 H -0.03 0.16 0.10 -0.55 8.42 8.10 2adcA19 LYS 373 HA -0.03 0.06 0.39 -0.75 4.32 3.99 2adcA19 LYS 373 HB2 0.03 0.08 0.28 -0.04 1.87 2.22 2adcA19 LYS 373 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 2adcA19 LYS 373 HG2 0.06 -0.05 -0.35 -0.04 1.46 1.08 2adcA19 LYS 373 HG3 0.06 0.03 -0.03 -0.04 1.46 1.47 2adcA19 LYS 373 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 2adcA19 LYS 373 HD3 0.01 -0.05 0.05 -0.04 1.68 1.65 2adcA19 LYS 373 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2adcA19 LYS 373 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 2adcA19 LYS 374 H -0.33 0.56 -0.41 -0.55 8.42 7.69 2adcA19 LYS 374 HA -0.18 0.08 0.44 -0.75 4.32 3.91 2adcA19 LYS 374 HB2 -0.72 -0.00 0.05 -0.04 1.87 1.15 2adcA19 LYS 374 HB3 -1.01 0.04 -0.01 -0.04 1.79 0.77 2adcA19 LYS 374 HG2 -0.23 -0.02 -0.12 -0.04 1.46 1.04 2adcA19 LYS 374 HG3 -0.16 0.02 0.03 -0.04 1.46 1.32 2adcA19 LYS 374 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.60 2adcA19 LYS 374 HD3 -0.24 -0.05 -0.04 -0.04 1.68 1.30 2adcA19 LYS 374 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2adcA19 LYS 374 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 2adcA19 GLU 375 H -0.25 0.28 -0.16 -0.55 8.60 7.93 2adcA19 GLU 375 HA -0.10 0.02 0.20 -0.75 4.29 3.65 2adcA19 GLU 375 HB2 -0.07 0.10 -0.25 -0.04 2.09 1.83 2adcA19 GLU 375 HB3 -0.05 0.19 0.04 -0.04 1.99 2.12 2adcA19 GLU 375 HG2 -0.07 -0.07 -0.01 -0.04 2.34 2.14 2adcA19 GLU 375 HG3 -0.08 -0.15 -0.30 -0.04 2.34 1.76 2adcA19 ASN 376 H -0.13 0.15 -0.05 -0.55 8.53 7.95 2adcA19 ASN 376 HA -0.03 0.24 0.96 -0.75 4.76 5.18 2adcA19 ASN 376 HB2 -0.12 -0.07 -0.20 -0.04 2.88 2.44 2adcA19 ASN 376 HB3 -0.04 -0.02 -0.02 -0.04 2.79 2.67 2adcA19 ASN 376 HD21 -0.08 0.47 -0.30 -0.04 7.03 7.09 2adcA19 ASN 376 HD22 -0.03 -0.11 0.04 -0.04 7.74 7.60 2adcA19 ALA 377 H -0.01 0.67 0.42 -0.55 8.40 8.94 2adcA19 ALA 377 HA -0.01 0.01 0.47 -0.75 4.34 4.05 2adcA19 ALA 377 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 2adcA19 LEU 378 H -0.02 0.64 0.15 -0.55 8.37 8.59 2adcA19 LEU 378 HA 0.02 0.18 0.90 -0.75 4.35 4.70 2adcA19 LEU 378 HB2 0.00 0.05 -0.20 -0.04 1.64 1.45 2adcA19 LEU 378 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2adcA19 LEU 378 HG -0.14 -0.02 -0.05 -0.04 1.64 1.38 2adcA19 LEU 378 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 2adcA19 LEU 378 HD23 0.07 0.01 -0.23 -0.04 0.89 0.70 2adcA19 VAL 379 H 0.00 0.67 0.35 -0.55 8.24 8.71 2adcA19 VAL 379 HA -0.05 0.11 0.81 -0.75 4.13 4.25 2adcA19 VAL 379 HB -0.15 0.07 0.08 -0.04 2.12 2.08 2adcA19 VAL 379 HG13 -0.12 -0.03 -0.16 -0.04 0.97 0.61 2adcA19 VAL 379 HG23 -0.33 0.03 -0.02 -0.04 0.95 0.58 2adcA19 GLN 380 H 0.00 0.73 0.30 -0.55 8.47 8.95 2adcA19 GLN 380 HA 0.05 0.24 1.06 -0.75 4.36 4.95 2adcA19 GLN 380 HB2 0.03 -0.08 -0.07 -0.04 2.15 2.00 2adcA19 GLN 380 HB3 0.04 -0.15 0.26 -0.04 2.02 2.14 2adcA19 GLN 380 HG2 0.06 0.21 -0.03 -0.04 2.40 2.60 2adcA19 GLN 380 HG3 0.05 0.12 0.03 -0.04 2.39 2.55 2adcA19 GLN 380 HE21 0.05 0.13 0.00 -0.04 6.97 7.11 2adcA19 GLN 380 HE22 0.04 -0.02 0.02 -0.04 7.69 7.70 2adcA19 MET 381 H 0.07 0.38 0.10 -0.55 8.47 8.47 2adcA19 MET 381 HA 0.10 0.06 0.69 -0.75 4.52 4.61 2adcA19 MET 381 HB2 0.09 0.02 -0.14 -0.04 2.15 2.08 2adcA19 MET 381 HB3 0.10 -0.02 0.05 -0.04 2.03 2.13 2adcA19 MET 381 HG2 0.19 -0.01 -0.14 -0.04 2.63 2.63 2adcA19 MET 381 HG3 0.16 -0.06 -0.22 -0.04 2.56 2.40 2adcA19 MET 381 HE3 0.13 0.01 -0.19 -0.04 2.10 2.01 2adcA19 ALA 382 H 0.11 0.65 0.12 -0.55 8.40 8.74 2adcA19 ALA 382 HA 0.10 0.07 0.41 -0.75 4.34 4.17 2adcA19 ALA 382 HB3 0.14 0.00 -0.04 -0.04 1.41 1.47 2adcA19 ASP 383 H 0.08 0.11 -0.18 -0.55 8.40 7.86 2adcA19 ASP 383 HA 0.06 0.20 0.74 -0.75 4.63 4.87 2adcA19 ASP 383 HB2 0.09 0.23 -0.22 -0.04 2.71 2.77 2adcA19 ASP 383 HB3 0.07 -0.02 -0.03 -0.04 2.70 2.68 2adcA19 GLY 384 H 0.04 0.26 0.13 -0.55 8.43 8.31 2adcA19 GLY 384 HA2 0.03 0.20 0.14 -0.51 4.01 3.87 2adcA19 GLY 384 HA3 0.03 0.03 0.26 -0.51 4.01 3.81 2adcA19 ASN 385 H 0.03 0.01 -0.19 -0.55 8.53 7.83 2adcA19 ASN 385 HA 0.00 0.20 0.87 -0.75 4.76 5.08 2adcA19 ASN 385 HB2 0.00 0.07 0.11 -0.04 2.88 3.02 2adcA19 ASN 385 HB3 0.01 -0.01 0.00 -0.04 2.79 2.76 2adcA19 ASN 385 HD21 0.03 -0.15 0.01 -0.04 7.03 6.88 2adcA19 ASN 385 HD22 0.03 0.10 -0.07 -0.04 7.74 7.76 2adcA19 GLN 386 H 0.03 -0.00 -0.06 -0.55 8.47 7.89 2adcA19 GLN 386 HA -0.01 0.14 0.53 -0.75 4.36 4.27 2adcA19 GLN 386 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 2adcA19 GLN 386 HB3 0.02 0.14 0.07 -0.04 2.02 2.21 2adcA19 GLN 386 HG2 -0.02 0.16 0.12 -0.04 2.40 2.61 2adcA19 GLN 386 HG3 0.04 -0.14 0.05 -0.04 2.39 2.29 2adcA19 GLN 386 HE21 0.16 -0.03 0.01 -0.04 6.97 7.06 2adcA19 GLN 386 HE22 0.28 0.04 0.03 -0.04 7.69 8.00 2adcA19 ALA 387 H 0.03 0.19 -0.38 -0.55 8.40 7.68 2adcA19 ALA 387 HA 0.04 0.03 0.39 -0.75 4.34 4.04 2adcA19 ALA 387 HB3 0.03 0.06 0.02 -0.04 1.41 1.49 2adcA19 GLN 388 H -0.02 0.20 -0.28 -0.55 8.47 7.82 2adcA19 GLN 388 HA -0.06 0.03 0.51 -0.75 4.36 4.08 2adcA19 GLN 388 HB2 -0.04 0.12 0.16 -0.04 2.15 2.35 2adcA19 GLN 388 HB3 -0.06 -0.00 0.06 -0.04 2.02 1.97 2adcA19 GLN 388 HG2 -0.03 0.00 0.08 -0.04 2.40 2.41 2adcA19 GLN 388 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.35 2adcA19 GLN 388 HE21 -0.01 -0.12 0.01 -0.04 6.97 6.81 2adcA19 GLN 388 HE22 0.00 0.59 0.29 -0.04 7.69 8.53 2adcA19 LEU 389 H -0.06 0.35 -0.15 -0.55 8.37 7.96 2adcA19 LEU 389 HA -0.20 0.05 0.47 -0.75 4.35 3.92 2adcA19 LEU 389 HB2 -0.05 -0.03 0.11 -0.04 1.64 1.62 2adcA19 LEU 389 HB3 -0.03 0.12 0.20 -0.04 1.64 1.89 2adcA19 LEU 389 HG -0.15 -0.05 0.01 -0.04 1.64 1.41 2adcA19 LEU 389 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2adcA19 LEU 389 HD23 0.15 0.01 -0.01 -0.04 0.89 1.01 2adcA19 ALA 390 H -0.10 0.69 -0.02 -0.55 8.40 8.42 2adcA19 ALA 390 HA -0.50 0.02 0.42 -0.75 4.34 3.53 2adcA19 ALA 390 HB3 -0.30 0.01 0.06 -0.04 1.41 1.14 2adcA19 MET 391 H -0.18 0.48 -0.25 -0.55 8.47 7.98 2adcA19 MET 391 HA -0.19 -0.06 0.44 -0.75 4.52 3.95 2adcA19 MET 391 HB2 -0.08 -0.06 0.00 -0.04 2.15 1.97 2adcA19 MET 391 HB3 -0.11 0.13 0.17 -0.04 2.03 2.18 2adcA19 MET 391 HG2 -0.10 0.06 -0.23 -0.04 2.63 2.32 2adcA19 MET 391 HG3 -0.08 0.01 -0.03 -0.04 2.56 2.42 2adcA19 MET 391 HE3 -0.05 0.01 0.03 -0.04 2.10 2.06 2adcA19 SER 392 H -0.23 0.53 -0.15 -0.55 8.46 8.07 2adcA19 SER 392 HA -0.18 -0.02 0.33 -0.75 4.49 3.87 2adcA19 SER 392 HB2 -0.21 0.05 0.17 -0.04 3.95 3.91 2adcA19 SER 392 HB3 -0.46 0.09 0.16 -0.04 3.93 3.68 2adcA19 HIS 393 H -0.42 0.39 -0.23 -0.55 8.41 7.60 2adcA19 HIS 393 HA -0.21 0.07 0.68 -0.75 4.63 4.42 2adcA19 HIS 393 HB2 -1.07 0.02 0.18 -0.04 3.26 2.35 2adcA19 HIS 393 HB3 -0.59 -0.07 0.06 -0.04 3.20 2.55 2adcA19 HIS 393 HD2 -0.31 -0.05 -0.15 -0.04 6.97 6.41 2adcA19 HIS 393 HE1 -0.01 -0.08 -0.16 -0.04 7.75 7.46 2adcA19 LEU 394 H -0.49 0.60 0.11 -0.55 8.37 8.05 2adcA19 LEU 394 HA -1.02 -0.01 0.32 -0.75 4.35 2.88 2adcA19 LEU 394 HB2 -0.49 0.14 0.06 -0.04 1.64 1.30 2adcA19 LEU 394 HB3 -0.37 -0.13 0.01 -0.04 1.64 1.12 2adcA19 LEU 394 HG -0.89 0.07 0.02 -0.04 1.64 0.79 2adcA19 LEU 394 HD13 -0.64 -0.03 -0.08 -0.04 0.93 0.13 2adcA19 LEU 394 HD23 -0.41 -0.02 -0.04 -0.04 0.89 0.38 2adcA19 ASN 395 H -0.19 0.54 -0.03 -0.55 8.53 8.29 2adcA19 ASN 395 HA -0.06 0.05 0.50 -0.75 4.76 4.50 2adcA19 ASN 395 HB2 -0.08 -0.04 0.22 -0.04 2.88 2.93 2adcA19 ASN 395 HB3 -0.08 0.10 0.16 -0.04 2.79 2.93 2adcA19 ASN 395 HD21 -0.02 0.43 0.36 -0.04 7.03 7.76 2adcA19 ASN 395 HD22 -0.01 -0.07 0.04 -0.04 7.74 7.65 2adcA19 GLY 396 H 0.00 0.46 0.37 -0.55 8.43 8.71 2adcA19 GLY 396 HA2 0.02 -0.12 0.34 -0.51 4.01 3.74 2adcA19 GLY 396 HA3 0.02 0.08 0.56 -0.51 4.01 4.16 2adcA19 HIS 397 H 0.12 0.39 0.09 -0.55 8.41 8.46 2adcA19 HIS 397 HA -0.04 0.08 0.59 -0.75 4.63 4.51 2adcA19 HIS 397 HB2 -0.06 0.14 0.20 -0.04 3.26 3.51 2adcA19 HIS 397 HB3 -0.05 -0.25 0.14 -0.04 3.20 2.99 2adcA19 HIS 397 HD2 0.02 -0.09 0.02 -0.04 6.97 6.88 2adcA19 HIS 397 HE1 -0.09 0.16 0.02 -0.04 7.75 7.80 2adcA19 LYS 398 H -0.08 0.11 0.13 -0.55 8.42 8.03 2adcA19 LYS 398 HA -0.02 0.23 0.67 -0.75 4.32 4.45 2adcA19 LYS 398 HB2 -0.06 -0.04 0.02 -0.04 1.87 1.74 2adcA19 LYS 398 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.81 2adcA19 LYS 398 HG2 -0.01 0.00 -0.13 -0.04 1.46 1.28 2adcA19 LYS 398 HG3 -0.02 0.24 -0.55 -0.04 1.46 1.10 2adcA19 LYS 398 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.51 2adcA19 LYS 398 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.60 2adcA19 LYS 398 HE2 -0.08 -0.12 -0.03 -0.04 2.99 2.71 2adcA19 LYS 398 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.83 2adcA19 LEU 399 H -0.06 0.14 0.03 -0.55 8.37 7.93 2adcA19 LEU 399 HA -0.01 0.06 0.28 -0.75 4.35 3.92 2adcA19 LEU 399 HB2 -0.00 0.08 0.08 -0.04 1.64 1.76 2adcA19 LEU 399 HB3 0.02 -0.03 0.10 -0.04 1.64 1.68 2adcA19 LEU 399 HG -0.51 0.03 -0.11 -0.04 1.64 1.01 2adcA19 LEU 399 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 2adcA19 LEU 399 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 2adcA19 HIS 400 H -0.21 0.01 -0.36 -0.55 8.41 7.30 2adcA19 HIS 400 HA 0.02 0.21 0.61 -0.75 4.63 4.72 2adcA19 HIS 400 HB2 0.02 -0.04 0.16 -0.04 3.26 3.37 2adcA19 HIS 400 HB3 0.03 0.20 0.01 -0.04 3.20 3.40 2adcA19 HIS 400 HD2 0.02 0.02 -0.23 -0.04 6.97 6.74 2adcA19 HIS 400 HE1 0.04 -0.02 -0.12 -0.04 7.75 7.60 2adcA19 GLY 401 H 0.05 0.46 -0.13 -0.55 8.43 8.27 2adcA19 GLY 401 HA2 0.04 0.03 0.28 -0.51 4.01 3.86 2adcA19 GLY 401 HA3 0.06 0.09 0.33 -0.51 4.01 3.97 2adcA19 LYS 402 H 0.16 -0.02 -0.28 -0.55 8.42 7.72 2adcA19 LYS 402 HA 0.06 0.19 0.76 -0.75 4.32 4.57 2adcA19 LYS 402 HB2 0.24 -0.14 -0.15 -0.04 1.87 1.77 2adcA19 LYS 402 HB3 0.13 0.14 -0.21 -0.04 1.79 1.81 2adcA19 LYS 402 HG2 0.04 0.06 -0.14 -0.04 1.46 1.37 2adcA19 LYS 402 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 2adcA19 LYS 402 HD2 0.05 -0.02 -0.26 -0.04 1.69 1.42 2adcA19 LYS 402 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.51 2adcA19 LYS 402 HE2 0.02 -0.04 0.04 -0.04 2.99 2.98 2adcA19 LYS 402 HE3 0.04 0.27 0.15 -0.04 2.99 3.41 2adcA19 PRO 403 HA 0.03 0.21 0.57 -0.51 4.44 4.73 2adcA19 PRO 403 HB2 0.01 0.00 0.05 -0.04 2.28 2.30 2adcA19 PRO 403 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2adcA19 PRO 403 HG2 0.02 0.01 0.16 -0.04 2.03 2.17 2adcA19 PRO 403 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 2adcA19 PRO 403 HD2 0.03 0.12 0.20 -0.04 3.68 3.99 2adcA19 PRO 403 HD3 0.03 0.14 0.14 -0.04 3.65 3.92 2adcA19 ILE 404 H 0.03 0.30 0.19 -0.55 8.25 8.23 2adcA19 ILE 404 HA 0.06 0.20 0.43 -0.75 4.18 4.11 2adcA19 ILE 404 HB 0.02 -0.04 0.16 -0.04 1.89 1.99 2adcA19 ILE 404 HG12 0.04 -0.08 -0.06 -0.04 1.49 1.34 2adcA19 ILE 404 HG13 0.13 0.05 -0.15 -0.04 1.21 1.20 2adcA19 ILE 404 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 2adcA19 ILE 404 HD13 -0.07 0.02 0.00 -0.04 0.88 0.79 2adcA19 ARG 405 H 0.03 0.46 0.23 -0.55 8.46 8.63 2adcA19 ARG 405 HA 0.00 0.04 0.59 -0.75 4.34 4.22 2adcA19 ARG 405 HB2 0.01 -0.07 -0.02 -0.04 1.90 1.78 2adcA19 ARG 405 HB3 0.01 -0.03 -0.07 -0.04 1.80 1.67 2adcA19 ARG 405 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 2adcA19 ARG 405 HG3 0.01 0.16 0.02 -0.04 1.67 1.81 2adcA19 ARG 405 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.10 2adcA19 ARG 405 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 2adcA19 ILE 406 H -0.01 0.26 0.21 -0.55 8.25 8.16 2adcA19 ILE 406 HA 0.03 0.31 0.90 -0.75 4.18 4.67 2adcA19 ILE 406 HB -0.05 0.02 0.11 -0.04 1.89 1.93 2adcA19 ILE 406 HG12 0.11 -0.01 0.00 -0.04 1.49 1.56 2adcA19 ILE 406 HG13 0.03 -0.02 -0.53 -0.04 1.21 0.64 2adcA19 ILE 406 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.77 2adcA19 ILE 406 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.53 2adcA19 THR 407 H 0.03 0.54 0.26 -0.55 8.28 8.56 2adcA19 THR 407 HA -0.01 0.14 0.56 -0.75 4.39 4.32 2adcA19 THR 407 HB -0.01 0.11 -0.15 -0.04 4.32 4.23 2adcA19 THR 407 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.97 2adcA19 LEU 408 H -0.01 0.17 0.13 -0.55 8.37 8.12 2adcA19 LEU 408 HA 0.01 0.12 0.63 -0.75 4.35 4.35 2adcA19 LEU 408 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 2adcA19 LEU 408 HB3 -0.01 -0.03 0.22 -0.04 1.64 1.78 2adcA19 LEU 408 HG -0.01 0.15 -0.07 -0.04 1.64 1.67 2adcA19 LEU 408 HD13 0.01 0.00 0.17 -0.04 0.93 1.07 2adcA19 LEU 408 HD23 -0.01 -0.03 0.08 -0.04 0.89 0.89 2adcA19 SER 409 H 0.03 0.09 0.18 -0.55 8.46 8.22 2adcA19 SER 409 HA -0.04 0.02 0.36 -0.75 4.49 4.08 2adcA19 SER 409 HB2 0.04 0.11 -0.17 -0.04 3.95 3.89 2adcA19 SER 409 HB3 0.02 -0.13 0.05 -0.04 3.93 3.83 2adcA19 LYS 410 H -0.27 0.06 0.14 -0.55 8.42 7.80 2adcA19 LYS 410 HA -0.11 0.17 0.63 -0.75 4.32 4.26 2adcA19 LYS 410 HB2 -0.14 0.02 0.08 -0.04 1.87 1.79 2adcA19 LYS 410 HB3 -0.13 0.03 0.10 -0.04 1.79 1.74 2adcA19 LYS 410 HG2 -0.86 -0.04 -0.06 -0.04 1.46 0.46 2adcA19 LYS 410 HG3 -0.20 0.02 -0.03 -0.04 1.46 1.21 2adcA19 LYS 410 HD2 -0.11 0.05 0.03 -0.04 1.69 1.61 2adcA19 LYS 410 HD3 -0.24 -0.09 0.10 -0.04 1.68 1.42 2adcA19 LYS 410 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2adcA19 LYS 410 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2adcA19 HIS 411 H -0.49 -0.12 -0.20 -0.55 8.41 7.06 2adcA19 HIS 411 HA 0.01 0.08 0.32 -0.75 4.63 4.29 2adcA19 HIS 411 HB2 0.02 0.00 -0.13 -0.04 3.26 3.11 2adcA19 HIS 411 HB3 0.02 0.02 0.02 -0.04 3.20 3.21 2adcA19 HIS 411 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.89 2adcA19 HIS 411 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 2adcA19 GLN 412 H 0.13 0.04 0.10 -0.55 8.47 8.20 2adcA19 GLN 412 HA 0.05 0.20 0.83 -0.75 4.36 4.68 2adcA19 GLN 412 HB2 0.05 0.01 -0.09 -0.04 2.15 2.08 2adcA19 GLN 412 HB3 0.05 -0.09 0.10 -0.04 2.02 2.04 2adcA19 GLN 412 HG2 0.03 0.26 0.08 -0.04 2.40 2.73 2adcA19 GLN 412 HG3 0.03 -0.02 0.03 -0.04 2.39 2.38 2adcA19 GLN 412 HE21 0.03 0.29 -0.07 -0.04 6.97 7.18 2adcA19 GLN 412 HE22 0.03 -0.10 -0.07 -0.04 7.69 7.51 2adcA19 ASN 413 H 0.06 0.12 0.19 -0.55 8.53 8.35 2adcA19 ASN 413 HA 0.04 0.17 0.47 -0.75 4.76 4.68 2adcA19 ASN 413 HB2 0.03 0.02 0.11 -0.04 2.88 3.00 2adcA19 ASN 413 HB3 0.04 0.11 -0.10 -0.04 2.79 2.79 2adcA19 ASN 413 HD21 0.03 0.04 -0.14 -0.04 7.03 6.92 2adcA19 ASN 413 HD22 0.03 -0.00 -0.06 -0.04 7.74 7.67 2adcA19 VAL 414 H 0.02 0.21 0.11 -0.55 8.24 8.03 2adcA19 VAL 414 HA -0.01 0.12 0.88 -0.75 4.13 4.37 2adcA19 VAL 414 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 2adcA19 VAL 414 HG13 -0.01 0.03 -0.37 -0.04 0.97 0.58 2adcA19 VAL 414 HG23 0.01 0.04 -0.13 -0.04 0.95 0.83 2adcA19 GLN 415 H -0.02 0.06 0.10 -0.55 8.47 8.06 2adcA19 GLN 415 HA -0.00 0.10 0.34 -0.75 4.36 4.05 2adcA19 GLN 415 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 2adcA19 GLN 415 HB3 -0.01 -0.02 -0.13 -0.04 2.02 1.83 2adcA19 GLN 415 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 2adcA19 GLN 415 HG3 -0.01 0.03 -0.00 -0.04 2.39 2.37 2adcA19 GLN 415 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 2adcA19 GLN 415 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.55 2adcA19 LEU 416 H -0.01 0.21 0.08 -0.55 8.37 8.11 2adcA19 LEU 416 HA -0.01 0.09 0.37 -0.75 4.35 4.04 2adcA19 LEU 416 HB2 -0.01 0.06 -0.04 -0.04 1.64 1.62 2adcA19 LEU 416 HB3 -0.01 0.01 0.10 -0.04 1.64 1.70 2adcA19 LEU 416 HG -0.02 0.08 -0.08 -0.04 1.64 1.58 2adcA19 LEU 416 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2adcA19 LEU 416 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 2adcA19 PRO 417 HA -0.01 0.05 0.41 -0.51 4.44 4.39 2adcA19 PRO 417 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2adcA19 PRO 417 HB3 -0.01 -0.07 0.16 -0.04 2.02 2.06 2adcA19 PRO 417 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 2adcA19 PRO 417 HG3 -0.01 0.06 0.05 -0.04 2.03 2.10 2adcA19 PRO 417 HD2 -0.01 0.16 0.13 -0.04 3.68 3.92 2adcA19 PRO 417 HD3 -0.01 0.15 -0.02 -0.04 3.65 3.73 2adcA19 ARG 418 H -0.01 0.07 0.19 -0.55 8.46 8.16 2adcA19 ARG 418 HA -0.01 0.13 0.43 -0.75 4.34 4.13 2adcA19 ARG 418 HB2 -0.01 -0.08 0.13 -0.04 1.90 1.90 2adcA19 ARG 418 HB3 -0.01 0.09 0.14 -0.04 1.80 1.98 2adcA19 ARG 418 HG2 -0.01 0.06 0.08 -0.04 1.67 1.77 2adcA19 ARG 418 HG3 -0.01 -0.08 0.13 -0.04 1.67 1.66 2adcA19 ARG 418 HD2 -0.01 -0.08 0.07 -0.04 3.22 3.16 2adcA19 ARG 418 HD3 -0.01 0.05 0.05 -0.04 3.22 3.27 2adcA19 GLU 419 H -0.01 -0.14 -0.35 -0.55 8.60 7.55 2adcA19 GLU 419 HA -0.01 -0.03 0.28 -0.75 4.29 3.78 2adcA19 GLU 419 HB2 -0.02 0.07 -0.05 -0.04 2.09 2.04 2adcA19 GLU 419 HB3 -0.01 0.17 0.24 -0.04 1.99 2.35 2adcA19 GLU 419 HG2 -0.02 -0.08 0.11 -0.04 2.34 2.31 2adcA19 GLU 419 HG3 -0.02 0.00 0.09 -0.04 2.34 2.37 2adcA19 GLY 420 H -0.01 0.19 0.05 -0.55 8.43 8.11 2adcA19 GLY 420 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 2adcA19 GLY 420 HA3 -0.01 0.14 0.26 -0.51 4.01 3.89 2adcA19 GLN 421 H -0.01 0.14 -0.79 -0.55 8.47 7.26 2adcA19 GLN 421 HA -0.01 0.18 0.53 -0.75 4.36 4.30 2adcA19 GLN 421 HB2 -0.01 -0.24 0.13 -0.04 2.15 1.99 2adcA19 GLN 421 HB3 -0.01 0.05 0.04 -0.04 2.02 2.05 2adcA19 GLN 421 HG2 -0.01 0.07 -0.02 -0.04 2.40 2.40 2adcA19 GLN 421 HG3 -0.01 0.14 0.01 -0.04 2.39 2.49 2adcA19 GLN 421 HE21 -0.01 -0.10 0.03 -0.04 6.97 6.85 2adcA19 GLN 421 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 2adcA19 GLU 422 H -0.01 -0.11 0.08 -0.55 8.60 8.01 2adcA19 GLU 422 HA -0.01 0.24 0.57 -0.75 4.29 4.34 2adcA19 GLU 422 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 2adcA19 GLU 422 HB3 -0.02 0.14 -0.20 -0.04 1.99 1.87 2adcA19 GLU 422 HG2 -0.02 -0.08 -0.04 -0.04 2.34 2.16 2adcA19 GLU 422 HG3 -0.02 -0.03 -0.14 -0.04 2.34 2.10 2adcA19 ASP 423 H -0.01 -0.09 0.10 -0.55 8.40 7.85 2adcA19 ASP 423 HA -0.01 0.02 0.57 -0.75 4.63 4.47 2adcA19 ASP 423 HB2 -0.01 0.03 0.16 -0.04 2.71 2.85 2adcA19 ASP 423 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.83 2adcA19 GLN 424 H -0.00 0.19 0.32 -0.55 8.47 8.43 2adcA19 GLN 424 HA -0.01 0.19 0.66 -0.75 4.36 4.45 2adcA19 GLN 424 HB2 -0.00 0.07 0.14 -0.04 2.15 2.32 2adcA19 GLN 424 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2adcA19 GLN 424 HG2 -0.00 0.01 0.03 -0.04 2.40 2.39 2adcA19 GLN 424 HG3 -0.00 0.01 0.09 -0.04 2.39 2.45 2adcA19 GLN 424 HE21 -0.01 0.23 -0.21 -0.04 6.97 6.94 2adcA19 GLN 424 HE22 -0.01 -0.01 -0.28 -0.04 7.69 7.34 2adcA19 GLY 425 H -0.00 -0.19 -0.08 -0.55 8.43 7.60 2adcA19 GLY 425 HA2 -0.01 0.12 0.25 -0.51 4.01 3.86 2adcA19 GLY 425 HA3 -0.00 0.22 0.66 -0.51 4.01 4.38 2adcA19 LEU 426 H 0.00 -0.16 0.18 -0.55 8.37 7.85 2adcA19 LEU 426 HA 0.02 0.17 0.61 -0.75 4.35 4.39 2adcA19 LEU 426 HB2 0.01 -0.15 0.17 -0.04 1.64 1.64 2adcA19 LEU 426 HB3 0.03 0.15 0.20 -0.04 1.64 1.98 2adcA19 LEU 426 HG 0.04 0.11 -0.05 -0.04 1.64 1.70 2adcA19 LEU 426 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2adcA19 LEU 426 HD23 0.06 -0.00 0.03 -0.04 0.89 0.94 2adcA19 THR 427 H -0.00 -0.05 -0.16 -0.55 8.28 7.52 2adcA19 THR 427 HA 0.01 0.36 0.94 -0.75 4.39 4.95 2adcA19 THR 427 HB -0.01 -0.03 0.04 -0.04 4.32 4.27 2adcA19 THR 427 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.14 2adcA19 LYS 428 H 0.03 0.63 0.25 -0.55 8.42 8.77 2adcA19 LYS 428 HA -0.07 0.11 0.79 -0.75 4.32 4.39 2adcA19 LYS 428 HB2 0.16 -0.04 0.04 -0.04 1.87 1.99 2adcA19 LYS 428 HB3 -0.20 0.05 -0.10 -0.04 1.79 1.50 2adcA19 LYS 428 HG2 0.01 0.02 -0.42 -0.04 1.46 1.03 2adcA19 LYS 428 HG3 0.08 -0.06 -0.08 -0.04 1.46 1.37 2adcA19 LYS 428 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 2adcA19 LYS 428 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.48 2adcA19 LYS 428 HE2 -0.10 -0.05 0.18 -0.04 2.99 2.99 2adcA19 LYS 428 HE3 -0.04 0.04 0.02 -0.04 2.99 2.97 2adcA19 ASP 429 H -0.14 0.20 0.08 -0.55 8.40 8.00 2adcA19 ASP 429 HA -0.01 0.13 0.82 -0.75 4.63 4.81 2adcA19 ASP 429 HB2 -0.05 0.08 0.07 -0.04 2.71 2.77 2adcA19 ASP 429 HB3 -0.04 -0.00 0.04 -0.04 2.70 2.66 2adcA19 TYR 430 H 0.11 0.51 0.19 -0.55 8.29 8.56 2adcA19 TYR 430 HA -0.16 0.11 0.49 -0.75 4.56 4.25 2adcA19 TYR 430 HB2 -0.01 -0.02 -0.30 -0.04 3.06 2.69 2adcA19 TYR 430 HB3 -0.02 0.09 0.10 -0.04 2.98 3.11 2adcA19 TYR 430 HD2 -0.67 -0.01 -0.17 -0.04 7.15 6.26 2adcA19 TYR 430 HE2 -0.64 -0.04 -0.10 -0.04 6.85 6.03 2adcA19 GLY 431 H 0.03 0.07 -0.23 -0.55 8.43 7.76 2adcA19 GLY 431 HA2 0.09 0.09 0.73 -0.51 4.01 4.41 2adcA19 GLY 431 HA3 0.06 -0.02 0.37 -0.51 4.01 3.91 2adcA19 ASN 432 H 0.01 0.06 0.03 -0.55 8.53 8.08 2adcA19 ASN 432 HA 0.09 0.24 0.39 -0.75 4.76 4.72 2adcA19 ASN 432 HB2 0.09 0.07 0.07 -0.04 2.88 3.06 2adcA19 ASN 432 HB3 0.06 -0.03 0.01 -0.04 2.79 2.79 2adcA19 ASN 432 HD21 0.06 0.33 -0.37 -0.04 7.03 7.01 2adcA19 ASN 432 HD22 0.03 -0.07 -0.28 -0.04 7.74 7.39 2adcA19 SER 433 H 0.13 0.22 0.15 -0.55 8.46 8.40 2adcA19 SER 433 HA -0.05 0.20 0.75 -0.75 4.49 4.63 2adcA19 SER 433 HB2 -0.15 0.07 0.10 -0.04 3.95 3.92 2adcA19 SER 433 HB3 0.23 0.05 0.14 -0.04 3.93 4.30 2adcA19 PRO 434 HA 0.07 0.14 0.56 -0.51 4.44 4.70 2adcA19 PRO 434 HB2 0.04 0.06 0.04 -0.04 2.28 2.37 2adcA19 PRO 434 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2adcA19 PRO 434 HG2 0.03 0.03 0.01 -0.04 2.03 2.05 2adcA19 PRO 434 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2adcA19 PRO 434 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 2adcA19 PRO 434 HD3 -0.02 0.19 0.11 -0.04 3.65 3.89 2adcA19 LEU 435 H 0.18 -0.00 -0.27 -0.55 8.37 7.73 2adcA19 LEU 435 HA 0.14 0.17 0.49 -0.75 4.35 4.40 2adcA19 LEU 435 HB2 0.15 0.03 0.02 -0.04 1.64 1.80 2adcA19 LEU 435 HB3 0.41 -0.08 0.13 -0.04 1.64 2.05 2adcA19 LEU 435 HG 0.39 -0.03 -0.16 -0.04 1.64 1.81 2adcA19 LEU 435 HD13 0.03 0.01 -0.10 -0.04 0.93 0.84 2adcA19 LEU 435 HD23 0.28 0.03 -0.02 -0.04 0.89 1.13 2adcA19 HIS 436 H 0.62 0.07 0.00 -0.55 8.41 8.55 2adcA19 HIS 436 HA 0.18 0.14 0.36 -0.75 4.63 4.54 2adcA19 HIS 436 HB2 -0.18 0.01 0.04 -0.04 3.26 3.09 2adcA19 HIS 436 HB3 -0.30 0.00 0.16 -0.04 3.20 3.02 2adcA19 HIS 436 HD2 -0.40 -0.03 -0.08 -0.04 6.97 6.41 2adcA19 HIS 436 HE1 -0.44 0.05 -0.05 -0.04 7.75 7.27 2adcA19 ARG 437 H 0.07 0.34 0.24 -0.55 8.46 8.55 2adcA19 ARG 437 HA 0.16 0.07 0.20 -0.75 4.34 4.02 2adcA19 ARG 437 HB2 0.10 0.02 0.14 -0.04 1.90 2.11 2adcA19 ARG 437 HB3 0.08 -0.03 0.16 -0.04 1.80 1.97 2adcA19 ARG 437 HG2 0.10 -0.02 -0.01 -0.04 1.67 1.70 2adcA19 ARG 437 HG3 0.11 0.21 0.00 -0.04 1.67 1.95 2adcA19 ARG 437 HD2 0.05 -0.06 0.04 -0.04 3.22 3.21 2adcA19 ARG 437 HD3 0.06 0.02 0.03 -0.04 3.22 3.28 2adcA19 PHE 438 H 0.28 0.17 -0.64 -0.55 8.34 7.60 2adcA19 PHE 438 HA 0.18 0.05 0.40 -0.75 4.62 4.49 2adcA19 PHE 438 HB2 0.19 -0.02 -0.03 -0.04 3.15 3.25 2adcA19 PHE 438 HB3 0.17 0.12 0.02 -0.04 3.06 3.33 2adcA19 PHE 438 HD2 -0.19 -0.09 -0.07 -0.04 7.28 6.89 2adcA19 PHE 438 HE2 -0.10 0.07 0.05 -0.04 7.38 7.36 2adcA19 PHE 438 HZ 0.17 0.04 0.06 -0.04 7.32 7.55 2adcA19 LYS 439 H 0.24 0.08 -0.72 -0.55 8.42 7.47 2adcA19 LYS 439 HA 0.21 0.01 0.28 -0.75 4.32 4.06 2adcA19 LYS 439 HB2 0.13 0.00 0.01 -0.04 1.87 1.97 2adcA19 LYS 439 HB3 0.13 -0.03 0.02 -0.04 1.79 1.88 2adcA19 LYS 439 HG2 0.20 0.02 -0.00 -0.04 1.46 1.64 2adcA19 LYS 439 HG3 0.16 -0.03 0.04 -0.04 1.46 1.58 2adcA19 LYS 439 HD2 0.30 -0.02 0.05 -0.04 1.69 1.98 2adcA19 LYS 439 HD3 0.32 -0.06 0.11 -0.04 1.68 2.00 2adcA19 LYS 439 HE2 0.17 -0.11 0.19 -0.04 2.99 3.20 2adcA19 LYS 439 HE3 0.18 -0.02 0.07 -0.04 2.99 3.18 2adcA19 LYS 440 H 0.11 0.13 -0.34 -0.55 8.42 7.77 2adcA19 LYS 440 HA 0.04 0.07 0.48 -0.75 4.32 4.17 2adcA19 LYS 440 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 2adcA19 LYS 440 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.68 2adcA19 LYS 440 HG2 -0.02 -0.00 -0.04 -0.04 1.46 1.36 2adcA19 LYS 440 HG3 -0.05 -0.07 -0.06 -0.04 1.46 1.24 2adcA19 LYS 440 HD2 -0.16 -0.14 -0.65 -0.04 1.69 0.70 2adcA19 LYS 440 HD3 -0.06 0.21 -0.57 -0.04 1.68 1.22 2adcA19 LYS 440 HE2 -0.05 -0.06 -0.07 -0.04 2.99 2.77 2adcA19 LYS 440 HE3 -0.08 -0.11 -0.08 -0.04 2.99 2.67 2adcA19 PRO 441 HA 0.24 0.07 0.45 -0.51 4.44 4.69 2adcA19 PRO 441 HB2 0.08 -0.05 0.03 -0.04 2.28 2.30 2adcA19 PRO 441 HB3 0.12 0.07 0.10 -0.04 2.02 2.27 2adcA19 PRO 441 HG2 0.03 -0.02 0.15 -0.04 2.03 2.15 2adcA19 PRO 441 HG3 0.06 0.04 0.13 -0.04 2.03 2.22 2adcA19 PRO 441 HD2 0.03 -0.00 0.23 -0.04 3.68 3.91 2adcA19 PRO 441 HD3 0.08 0.34 0.33 -0.04 3.65 4.36 2adcA19 GLY 442 H -0.06 0.15 0.19 -0.55 8.43 8.16 2adcA19 GLY 442 HA2 -0.42 -0.02 0.19 -0.51 4.01 3.25 2adcA19 GLY 442 HA3 -0.17 0.09 0.51 -0.51 4.01 3.94 2adcA19 SER 443 H -1.83 0.13 0.06 -0.55 8.46 6.28 2adcA19 SER 443 HA -0.35 0.08 0.59 -0.75 4.49 4.06 2adcA19 SER 443 HB2 -0.82 -0.03 0.17 -0.04 3.95 3.22 2adcA19 SER 443 HB3 -0.33 -0.03 0.02 -0.04 3.93 3.55 2adcA19 LYS 444 H -0.21 0.22 0.11 -0.55 8.42 7.99 2adcA19 LYS 444 HA -0.11 0.06 0.37 -0.75 4.32 3.89 2adcA19 LYS 444 HB2 -0.10 0.04 0.04 -0.04 1.87 1.81 2adcA19 LYS 444 HB3 -0.12 0.00 0.11 -0.04 1.79 1.74 2adcA19 LYS 444 HG2 -0.04 0.01 0.02 -0.04 1.46 1.40 2adcA19 LYS 444 HG3 -0.05 -0.04 0.00 -0.04 1.46 1.33 2adcA19 LYS 444 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 2adcA19 LYS 444 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 2adcA19 LYS 444 HE2 -0.06 0.05 -0.21 -0.04 2.99 2.73 2adcA19 LYS 444 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.88 2adcA19 ASN 445 H -0.11 0.06 0.31 -0.55 8.53 8.24 2adcA19 ASN 445 HA -0.09 0.15 0.13 -0.75 4.76 4.19 2adcA19 ASN 445 HB2 -0.01 0.02 0.17 -0.04 2.88 3.02 2adcA19 ASN 445 HB3 -0.04 0.12 0.01 -0.04 2.79 2.84 2adcA19 ASN 445 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 2adcA19 ASN 445 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 2adcA19 PHE 446 H -0.15 0.61 0.20 -0.55 8.34 8.45 2adcA19 PHE 446 HA -0.14 0.05 0.29 -0.75 4.62 4.06 2adcA19 PHE 446 HB2 -0.05 0.03 -0.22 -0.04 3.15 2.86 2adcA19 PHE 446 HB3 -0.06 0.06 0.14 -0.04 3.06 3.16 2adcA19 PHE 446 HD2 -0.18 0.01 0.04 -0.04 7.28 7.10 2adcA19 PHE 446 HE2 -0.41 -0.02 0.12 -0.04 7.38 7.04 2adcA19 PHE 446 HZ -0.02 0.37 0.13 -0.04 7.32 7.77 2adcA19 GLN 447 H 0.04 -0.01 -0.39 -0.55 8.47 7.57 2adcA19 GLN 447 HA 0.02 0.17 0.52 -0.75 4.36 4.32 2adcA19 GLN 447 HB2 0.03 0.04 0.12 -0.04 2.15 2.29 2adcA19 GLN 447 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2adcA19 GLN 447 HG2 0.04 0.03 -0.15 -0.04 2.40 2.28 2adcA19 GLN 447 HG3 0.02 -0.00 -0.02 -0.04 2.39 2.35 2adcA19 GLN 447 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.95 2adcA19 GLN 447 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 2adcA19 ASN 448 H 0.04 -0.04 -0.45 -0.55 8.53 7.54 2adcA19 ASN 448 HA 0.17 0.16 0.70 -0.75 4.76 5.04 2adcA19 ASN 448 HB2 0.41 0.03 0.08 -0.04 2.88 3.36 2adcA19 ASN 448 HB3 0.15 -0.03 0.01 -0.04 2.79 2.88 2adcA19 ASN 448 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 2adcA19 ASN 448 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.68 2adcA19 ILE 449 H -0.36 0.44 -0.30 -0.55 8.25 7.48 2adcA19 ILE 449 HA -1.23 0.10 0.41 -0.75 4.18 2.71 2adcA19 ILE 449 HB -0.20 0.01 0.07 -0.04 1.89 1.74 2adcA19 ILE 449 HG12 -0.16 0.21 0.18 -0.04 1.49 1.68 2adcA19 ILE 449 HG13 -0.23 -0.10 -0.33 -0.04 1.21 0.51 2adcA19 ILE 449 HG23 -0.12 0.03 -0.01 -0.04 0.93 0.79 2adcA19 ILE 449 HD13 -0.64 -0.02 -0.08 -0.04 0.88 0.10 2adcA19 PHE 450 H -0.59 0.15 0.04 -0.55 8.34 7.39 2adcA19 PHE 450 HA 0.04 0.21 0.33 -0.75 4.62 4.45 2adcA19 PHE 450 HB2 0.17 -0.09 -0.16 -0.04 3.15 3.03 2adcA19 PHE 450 HB3 0.13 0.09 -0.22 -0.04 3.06 3.01 2adcA19 PHE 450 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.15 2adcA19 PHE 450 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 2adcA19 PHE 450 HZ 0.11 0.02 -0.12 -0.04 7.32 7.29 2adcA19 PRO 451 HA 0.02 0.15 0.57 -0.51 4.44 4.67 2adcA19 PRO 451 HB2 0.02 0.02 -0.07 -0.04 2.28 2.21 2adcA19 PRO 451 HB3 0.09 0.03 0.07 -0.04 2.02 2.18 2adcA19 PRO 451 HG2 0.09 0.01 0.03 -0.04 2.03 2.13 2adcA19 PRO 451 HG3 0.09 0.04 0.05 -0.04 2.03 2.17 2adcA19 PRO 451 HD2 0.26 0.06 0.05 -0.04 3.68 4.01 2adcA19 PRO 451 HD3 0.14 0.19 0.17 -0.04 3.65 4.10 2adcA19 PRO 452 HA -1.95 -0.00 0.58 -0.51 4.44 2.56 2adcA19 PRO 452 HB2 -0.23 -0.04 0.03 -0.04 2.28 2.00 2adcA19 PRO 452 HB3 -0.41 0.00 0.08 -0.04 2.02 1.66 2adcA19 PRO 452 HG2 0.02 0.04 0.18 -0.04 2.03 2.24 2adcA19 PRO 452 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2adcA19 PRO 452 HD2 0.08 0.09 0.27 -0.04 3.68 4.08 2adcA19 PRO 452 HD3 -0.30 0.25 0.24 -0.04 3.65 3.81 2adcA19 SER 453 H -0.62 0.22 0.27 -0.55 8.46 7.79 2adcA19 SER 453 HA -0.08 0.14 0.71 -0.75 4.49 4.50 2adcA19 SER 453 HB2 -0.00 -0.08 0.13 -0.04 3.95 3.95 2adcA19 SER 453 HB3 -0.04 0.17 -0.29 -0.04 3.93 3.73 2adcA19 ALA 454 H 0.02 0.20 0.09 -0.55 8.40 8.16 2adcA19 ALA 454 HA 0.08 0.13 0.34 -0.75 4.34 4.13 2adcA19 ALA 454 HB3 0.03 0.03 -0.09 -0.04 1.41 1.34 2adcA19 THR 455 H 0.11 0.09 -0.44 -0.55 8.28 7.49 2adcA19 THR 455 HA 0.04 0.09 0.99 -0.75 4.39 4.75 2adcA19 THR 455 HB 0.06 0.11 0.09 -0.04 4.32 4.53 2adcA19 THR 455 HG23 0.01 0.01 0.09 -0.04 1.22 1.28 2adcA19 LEU 456 H -0.03 0.79 0.38 -0.55 8.37 8.96 2adcA19 LEU 456 HA -0.03 0.19 0.94 -0.75 4.35 4.70 2adcA19 LEU 456 HB2 -0.20 -0.11 -0.08 -0.04 1.64 1.21 2adcA19 LEU 456 HB3 -0.17 0.06 -0.11 -0.04 1.64 1.38 2adcA19 LEU 456 HG 0.09 -0.01 -0.18 -0.04 1.64 1.50 2adcA19 LEU 456 HD13 -0.06 0.06 -0.20 -0.04 0.93 0.68 2adcA19 LEU 456 HD23 0.09 -0.04 -0.38 -0.04 0.89 0.52 2adcA19 HIS 457 H -0.10 0.87 0.17 -0.55 8.41 8.80 2adcA19 HIS 457 HA -0.16 0.16 0.91 -0.75 4.63 4.78 2adcA19 HIS 457 HB2 -0.14 -0.09 -0.11 -0.04 3.26 2.89 2adcA19 HIS 457 HB3 -0.30 0.08 -0.20 -0.04 3.20 2.73 2adcA19 HIS 457 HD2 -0.10 -0.05 -0.03 -0.04 6.97 6.75 2adcA19 HIS 457 HE1 -0.21 -0.04 -0.15 -0.04 7.75 7.31 2adcA19 LEU 458 H -0.67 0.68 0.32 -0.55 8.37 8.16 2adcA19 LEU 458 HA -0.18 0.17 0.86 -0.75 4.35 4.45 2adcA19 LEU 458 HB2 -0.26 -0.06 -0.03 -0.04 1.64 1.25 2adcA19 LEU 458 HB3 -0.11 0.05 -0.05 -0.04 1.64 1.49 2adcA19 LEU 458 HG -0.36 -0.05 -0.32 -0.04 1.64 0.86 2adcA19 LEU 458 HD13 -0.55 0.00 -0.18 -0.04 0.93 0.16 2adcA19 LEU 458 HD23 -0.08 0.04 -0.30 -0.04 0.89 0.51 2adcA19 SER 459 H -0.12 0.49 0.31 -0.55 8.46 8.60 2adcA19 SER 459 HA -0.15 0.14 1.05 -0.75 4.49 4.78 2adcA19 SER 459 HB2 -0.04 0.03 0.02 -0.04 3.95 3.91 2adcA19 SER 459 HB3 -0.02 -0.06 0.09 -0.04 3.93 3.90 2adcA19 ASN 460 H -0.07 0.20 0.20 -0.55 8.53 8.31 2adcA19 ASN 460 HA -0.07 -0.03 0.33 -0.75 4.76 4.25 2adcA19 ASN 460 HB2 -0.15 -0.09 -0.03 -0.04 2.88 2.57 2adcA19 ASN 460 HB3 -0.30 0.22 0.02 -0.04 2.79 2.69 2adcA19 ASN 460 HD21 -0.99 0.18 0.11 -0.04 7.03 6.29 2adcA19 ASN 460 HD22 -0.36 0.46 0.31 -0.04 7.74 8.10 2adcA19 ILE 461 H -0.03 0.19 -0.49 -0.55 8.25 7.37 2adcA19 ILE 461 HA 0.05 0.03 0.20 -0.75 4.18 3.70 2adcA19 ILE 461 HB 0.06 0.02 -0.15 -0.04 1.89 1.78 2adcA19 ILE 461 HG12 0.06 -0.03 -0.15 -0.04 1.49 1.33 2adcA19 ILE 461 HG13 -0.01 0.10 -0.22 -0.04 1.21 1.04 2adcA19 ILE 461 HG23 0.17 -0.01 -0.29 -0.04 0.93 0.75 2adcA19 ILE 461 HD13 -0.01 -0.02 -0.33 -0.04 0.88 0.48 2adcA19 PRO 462 HA 0.05 0.17 0.64 -0.51 4.44 4.80 2adcA19 PRO 462 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.16 2adcA19 PRO 462 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2adcA19 PRO 462 HG2 0.07 -0.08 0.04 -0.04 2.03 2.02 2adcA19 PRO 462 HG3 0.10 0.09 0.04 -0.04 2.03 2.22 2adcA19 PRO 462 HD2 0.09 0.02 0.11 -0.04 3.68 3.86 2adcA19 PRO 462 HD3 0.11 0.24 -0.00 -0.04 3.65 3.95 2adcA19 PRO 463 HA -0.04 0.17 0.16 -0.51 4.44 4.23 2adcA19 PRO 463 HB2 -0.05 -0.02 0.05 -0.04 2.28 2.22 2adcA19 PRO 463 HB3 -0.05 0.12 0.14 -0.04 2.02 2.20 2adcA19 PRO 463 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.98 2adcA19 PRO 463 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2adcA19 PRO 463 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 2adcA19 PRO 463 HD3 -0.00 0.24 0.25 -0.04 3.65 4.10 2adcA19 SER 464 H -0.00 0.07 -0.48 -0.55 8.46 7.50 2adcA19 SER 464 HA -0.00 0.05 0.47 -0.75 4.49 4.25 2adcA19 SER 464 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 2adcA19 SER 464 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.92 2adcA19 VAL 465 H 0.06 0.38 -0.27 -0.55 8.24 7.87 2adcA19 VAL 465 HA 0.08 -0.04 0.47 -0.75 4.13 3.88 2adcA19 VAL 465 HB 0.15 0.10 0.03 -0.04 2.12 2.37 2adcA19 VAL 465 HG13 0.11 -0.00 -0.13 -0.04 0.97 0.91 2adcA19 VAL 465 HG23 0.10 0.01 -0.03 -0.04 0.95 0.98 2adcA19 SER 466 H 0.08 0.08 0.17 -0.55 8.46 8.25 2adcA19 SER 466 HA 0.16 0.23 0.46 -0.75 4.49 4.59 2adcA19 SER 466 HB2 0.06 -0.04 0.16 -0.04 3.95 4.09 2adcA19 SER 466 HB3 0.05 0.20 0.12 -0.04 3.93 4.25 2adcA19 GLU 467 H 0.21 0.20 0.12 -0.55 8.60 8.59 2adcA19 GLU 467 HA -0.44 0.12 0.43 -0.75 4.29 3.65 2adcA19 GLU 467 HB2 0.09 0.06 0.11 -0.04 2.09 2.32 2adcA19 GLU 467 HB3 -0.10 -0.06 0.12 -0.04 1.99 1.92 2adcA19 GLU 467 HG2 -1.03 -0.01 -0.16 -0.04 2.34 1.09 2adcA19 GLU 467 HG3 -0.84 0.02 -0.04 -0.04 2.34 1.43 2adcA19 GLU 468 H -0.06 0.10 -0.11 -0.55 8.60 7.97 2adcA19 GLU 468 HA -0.13 0.12 0.31 -0.75 4.29 3.83 2adcA19 GLU 468 HB2 -0.06 0.03 0.06 -0.04 2.09 2.08 2adcA19 GLU 468 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.95 2adcA19 GLU 468 HG2 -0.03 0.02 -0.13 -0.04 2.34 2.17 2adcA19 GLU 468 HG3 -0.05 0.02 0.01 -0.04 2.34 2.28 2adcA19 ASP 469 H 0.00 0.01 -0.41 -0.55 8.40 7.46 2adcA19 ASP 469 HA 0.01 0.09 0.39 -0.75 4.63 4.36 2adcA19 ASP 469 HB2 0.07 0.11 0.07 -0.04 2.71 2.91 2adcA19 ASP 469 HB3 0.05 0.08 -0.02 -0.04 2.70 2.76 2adcA19 LEU 470 H 0.03 0.51 -0.22 -0.55 8.37 8.14 2adcA19 LEU 470 HA 0.12 0.04 0.36 -0.75 4.35 4.11 2adcA19 LEU 470 HB2 0.03 0.12 0.07 -0.04 1.64 1.82 2adcA19 LEU 470 HB3 0.09 -0.05 -0.06 -0.04 1.64 1.59 2adcA19 LEU 470 HG 0.14 0.16 -0.11 -0.04 1.64 1.79 2adcA19 LEU 470 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 2adcA19 LEU 470 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 2adcA19 LYS 471 H -0.09 0.48 -0.26 -0.55 8.42 7.99 2adcA19 LYS 471 HA 0.05 -0.00 0.40 -0.75 4.32 4.01 2adcA19 LYS 471 HB2 -0.11 0.07 0.09 -0.04 1.87 1.87 2adcA19 LYS 471 HB3 -0.05 -0.02 0.00 -0.04 1.79 1.68 2adcA19 LYS 471 HG2 -0.10 -0.01 -0.04 -0.04 1.46 1.27 2adcA19 LYS 471 HG3 -0.34 0.02 -0.03 -0.04 1.46 1.07 2adcA19 LYS 471 HD2 -0.53 -0.02 -0.13 -0.04 1.69 0.97 2adcA19 LYS 471 HD3 -0.40 -0.05 -0.30 -0.04 1.68 0.89 2adcA19 LYS 471 HE2 -0.12 0.00 -0.07 -0.04 2.99 2.76 2adcA19 LYS 471 HE3 -0.10 0.04 -0.08 -0.04 2.99 2.81 2adcA19 VAL 472 H 0.00 0.40 -0.33 -0.55 8.24 7.76 2adcA19 VAL 472 HA 0.01 0.03 0.53 -0.75 4.13 3.95 2adcA19 VAL 472 HB 0.00 0.09 0.16 -0.04 2.12 2.33 2adcA19 VAL 472 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.84 2adcA19 VAL 472 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2adcA19 LEU 473 H 0.02 0.55 -0.04 -0.55 8.37 8.36 2adcA19 LEU 473 HA -0.11 0.04 0.42 -0.75 4.35 3.96 2adcA19 LEU 473 HB2 0.05 0.10 0.20 -0.04 1.64 1.95 2adcA19 LEU 473 HB3 -0.09 -0.00 -0.02 -0.04 1.64 1.49 2adcA19 LEU 473 HG -0.43 0.01 0.01 -0.04 1.64 1.19 2adcA19 LEU 473 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.66 2adcA19 LEU 473 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.52 2adcA19 PHE 474 H 0.29 0.55 -0.10 -0.55 8.34 8.53 2adcA19 PHE 474 HA -0.03 0.07 0.41 -0.75 4.62 4.32 2adcA19 PHE 474 HB2 -0.01 0.10 0.07 -0.04 3.15 3.27 2adcA19 PHE 474 HB3 -0.01 -0.09 -0.03 -0.04 3.06 2.89 2adcA19 PHE 474 HD2 -0.03 0.09 -0.03 -0.04 7.28 7.27 2adcA19 PHE 474 HE2 -0.07 0.00 -0.14 -0.04 7.38 7.13 2adcA19 PHE 474 HZ -0.08 -0.01 -0.18 -0.04 7.32 7.01 2adcA19 SER 475 H 0.09 0.51 -0.26 -0.55 8.46 8.25 2adcA19 SER 475 HA 0.04 -0.20 0.49 -0.75 4.49 4.07 2adcA19 SER 475 HB2 0.03 0.07 0.15 -0.04 3.95 4.16 2adcA19 SER 475 HB3 0.02 0.07 0.18 -0.04 3.93 4.16 2adcA19 SER 476 H -0.01 0.67 -0.23 -0.55 8.46 8.34 2adcA19 SER 476 HA -0.01 -0.00 0.21 -0.75 4.49 3.94 2adcA19 SER 476 HB2 -0.05 0.17 0.11 -0.04 3.95 4.14 2adcA19 SER 476 HB3 -0.02 -0.07 0.09 -0.04 3.93 3.90 2adcA19 ASN 477 H -0.04 0.24 -0.74 -0.55 8.53 7.45 2adcA19 ASN 477 HA -0.04 0.08 0.51 -0.75 4.76 4.57 2adcA19 ASN 477 HB2 -0.11 0.03 0.05 -0.04 2.88 2.81 2adcA19 ASN 477 HB3 -0.02 -0.01 0.07 -0.04 2.79 2.79 2adcA19 ASN 477 HD21 0.01 -0.14 -0.11 -0.04 7.03 6.75 2adcA19 ASN 477 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 2adcA19 GLY 478 H 0.00 0.50 -0.20 -0.55 8.43 8.19 2adcA19 GLY 478 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 2adcA19 GLY 478 HA3 0.01 -0.04 0.27 -0.51 4.01 3.74 2adcA19 GLY 479 H 0.02 0.02 0.06 -0.55 8.43 7.98 2adcA19 GLY 479 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 2adcA19 GLY 479 HA3 0.02 0.22 0.35 -0.51 4.01 4.09 2adcA19 VAL 480 H 0.04 0.11 0.05 -0.55 8.24 7.90 2adcA19 VAL 480 HA 0.02 0.28 0.74 -0.75 4.13 4.42 2adcA19 VAL 480 HB 0.03 -0.24 0.21 -0.04 2.12 2.08 2adcA19 VAL 480 HG13 0.02 0.04 0.06 -0.04 0.97 1.05 2adcA19 VAL 480 HG23 0.02 0.05 -0.24 -0.04 0.95 0.74 2adcA19 VAL 481 H 0.04 0.21 -0.08 -0.55 8.24 7.85 2adcA19 VAL 481 HA 0.05 0.09 0.72 -0.75 4.13 4.23 2adcA19 VAL 481 HB 0.02 0.02 0.12 -0.04 2.12 2.25 2adcA19 VAL 481 HG13 0.03 0.00 -0.04 -0.04 0.97 0.91 2adcA19 VAL 481 HG23 0.09 -0.00 -0.03 -0.04 0.95 0.97 2adcA19 LYS 482 H 0.02 0.28 0.34 -0.55 8.42 8.51 2adcA19 LYS 482 HA 0.01 0.06 0.51 -0.75 4.32 4.14 2adcA19 LYS 482 HB2 0.01 -0.03 -0.30 -0.04 1.87 1.51 2adcA19 LYS 482 HB3 0.01 -0.05 -0.21 -0.04 1.79 1.50 2adcA19 LYS 482 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.40 2adcA19 LYS 482 HG3 0.02 -0.03 -0.21 -0.04 1.46 1.20 2adcA19 LYS 482 HD2 0.01 0.15 -0.07 -0.04 1.69 1.75 2adcA19 LYS 482 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.53 2adcA19 LYS 482 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2adcA19 LYS 482 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2adcA19 GLY 483 H 0.01 0.42 0.18 -0.55 8.43 8.49 2adcA19 GLY 483 HA2 0.04 0.23 0.75 -0.51 4.01 4.52 2adcA19 GLY 483 HA3 0.00 -0.03 0.13 -0.51 4.01 3.61 2adcA19 PHE 484 H 0.01 0.17 0.13 -0.55 8.34 8.10 2adcA19 PHE 484 HA -0.16 0.18 0.83 -0.75 4.62 4.72 2adcA19 PHE 484 HB2 -0.14 0.13 -0.33 -0.04 3.15 2.77 2adcA19 PHE 484 HB3 -0.10 -0.01 -0.14 -0.04 3.06 2.77 2adcA19 PHE 484 HD2 -0.19 0.01 -0.23 -0.04 7.28 6.83 2adcA19 PHE 484 HE2 -0.39 -0.04 -0.12 -0.04 7.38 6.79 2adcA19 PHE 484 HZ -1.82 0.03 -0.15 -0.04 7.32 5.33 2adcA19 LYS 485 H -0.83 0.64 0.38 -0.55 8.42 8.06 2adcA19 LYS 485 HA -0.08 0.02 0.27 -0.75 4.32 3.78 2adcA19 LYS 485 HB2 -0.09 0.05 0.17 -0.04 1.87 1.96 2adcA19 LYS 485 HB3 -0.08 0.08 0.23 -0.04 1.79 1.98 2adcA19 LYS 485 HG2 -0.19 -0.03 0.03 -0.04 1.46 1.23 2adcA19 LYS 485 HG3 -0.19 -0.04 -0.14 -0.04 1.46 1.05 2adcA19 LYS 485 HD2 -0.17 -0.02 0.01 -0.04 1.69 1.47 2adcA19 LYS 485 HD3 -0.10 0.08 0.01 -0.04 1.68 1.63 2adcA19 LYS 485 HE2 -0.09 -0.10 -0.05 -0.04 2.99 2.71 2adcA19 LYS 485 HE3 -0.24 -0.09 -0.06 -0.04 2.99 2.56 2adcA19 PHE 486 H 0.13 0.13 0.13 -0.55 8.34 8.17 2adcA19 PHE 486 HA -0.09 0.13 0.86 -0.75 4.62 4.77 2adcA19 PHE 486 HB2 0.09 -0.04 0.04 -0.04 3.15 3.20 2adcA19 PHE 486 HB3 0.06 0.08 -0.09 -0.04 3.06 3.07 2adcA19 PHE 486 HD2 0.15 0.06 0.02 -0.04 7.28 7.47 2adcA19 PHE 486 HE2 0.10 -0.06 -0.12 -0.04 7.38 7.25 2adcA19 PHE 486 HZ 0.12 0.15 -0.36 -0.04 7.32 7.18 2adcA19 PHE 487 H 0.42 0.53 0.16 -0.55 8.34 8.90 2adcA19 PHE 487 HA 0.02 0.10 0.77 -0.75 4.62 4.76 2adcA19 PHE 487 HB2 0.03 0.14 0.05 -0.04 3.15 3.33 2adcA19 PHE 487 HB3 0.03 -0.07 0.07 -0.04 3.06 3.05 2adcA19 PHE 487 HD2 -0.03 -0.08 -0.20 -0.04 7.28 6.93 2adcA19 PHE 487 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 2adcA19 PHE 487 HZ 0.07 0.02 -0.07 -0.04 7.32 7.30 2adcA19 GLN 488 H -0.02 0.26 0.02 -0.55 8.47 8.19 2adcA19 GLN 488 HA 0.03 0.11 0.35 -0.75 4.36 4.09 2adcA19 GLN 488 HB2 0.00 0.04 0.06 -0.04 2.15 2.21 2adcA19 GLN 488 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 2adcA19 GLN 488 HG2 -0.04 -0.08 -0.00 -0.04 2.40 2.24 2adcA19 GLN 488 HG3 -0.00 0.04 -0.21 -0.04 2.39 2.18 2adcA19 GLN 488 HE21 -0.07 0.00 0.03 -0.04 6.97 6.89 2adcA19 GLN 488 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 2adcA19 LYS 489 H 0.09 0.01 -0.31 -0.55 8.42 7.66 2adcA19 LYS 489 HA 0.05 0.07 0.40 -0.75 4.32 4.09 2adcA19 LYS 489 HB2 0.23 -0.04 0.04 -0.04 1.87 2.06 2adcA19 LYS 489 HB3 0.10 0.05 -0.01 -0.04 1.79 1.89 2adcA19 LYS 489 HG2 0.05 0.03 0.01 -0.04 1.46 1.52 2adcA19 LYS 489 HG3 0.07 -0.08 0.03 -0.04 1.46 1.44 2adcA19 LYS 489 HD2 0.29 0.00 -0.01 -0.04 1.69 1.94 2adcA19 LYS 489 HD3 0.11 0.03 -0.01 -0.04 1.68 1.77 2adcA19 LYS 489 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 2adcA19 LYS 489 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2adcA19 ASP 490 H 0.14 0.13 -0.25 -0.55 8.40 7.87 2adcA19 ASP 490 HA 0.03 0.11 0.31 -0.75 4.63 4.32 2adcA19 ASP 490 HB2 0.04 0.12 -0.00 -0.04 2.71 2.83 2adcA19 ASP 490 HB3 0.04 -0.08 0.04 -0.04 2.70 2.66 2adcA19 ARG 491 H 0.00 0.17 0.01 -0.55 8.46 8.09 2adcA19 ARG 491 HA 0.03 0.14 0.57 -0.75 4.34 4.33 2adcA19 ARG 491 HB2 -0.20 0.04 0.10 -0.04 1.90 1.80 2adcA19 ARG 491 HB3 -0.12 0.00 0.09 -0.04 1.80 1.72 2adcA19 ARG 491 HG2 -0.04 -0.02 0.10 -0.04 1.67 1.67 2adcA19 ARG 491 HG3 -0.05 0.01 0.14 -0.04 1.67 1.73 2adcA19 ARG 491 HD2 -0.14 0.04 0.06 -0.04 3.22 3.15 2adcA19 ARG 491 HD3 -0.11 -0.01 0.04 -0.04 3.22 3.09 2adcA19 LYS 492 H 0.06 0.29 0.51 -0.55 8.42 8.74 2adcA19 LYS 492 HA 0.03 0.41 0.62 -0.75 4.32 4.63 2adcA19 LYS 492 HB2 0.01 0.04 -0.35 -0.04 1.87 1.53 2adcA19 LYS 492 HB3 -0.00 -0.02 -0.08 -0.04 1.79 1.65 2adcA19 LYS 492 HG2 -0.02 -0.23 0.00 -0.04 1.46 1.17 2adcA19 LYS 492 HG3 0.01 0.18 -0.05 -0.04 1.46 1.56 2adcA19 LYS 492 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 2adcA19 LYS 492 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 2adcA19 LYS 492 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2adcA19 LYS 492 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2adcA19 MET 493 H -0.01 0.21 0.37 -0.55 8.47 8.50 2adcA19 MET 493 HA -0.21 0.36 1.10 -0.75 4.52 5.01 2adcA19 MET 493 HB2 -0.71 -0.09 0.14 -0.04 2.15 1.46 2adcA19 MET 493 HB3 -0.77 0.11 0.24 -0.04 2.03 1.56 2adcA19 MET 493 HG2 -0.24 0.02 0.04 -0.04 2.63 2.41 2adcA19 MET 493 HG3 -0.18 -0.00 0.10 -0.04 2.56 2.44 2adcA19 MET 493 HE3 -0.18 -0.01 0.03 -0.04 2.10 1.90 2adcA19 ALA 494 H -0.38 0.74 0.39 -0.55 8.40 8.61 2adcA19 ALA 494 HA 0.07 -0.00 0.41 -0.75 4.34 4.07 2adcA19 ALA 494 HB3 -0.40 0.03 -0.00 -0.04 1.41 1.00 2adcA19 LEU 495 H -0.39 0.76 0.28 -0.55 8.37 8.47 2adcA19 LEU 495 HA -0.16 0.20 0.98 -0.75 4.35 4.62 2adcA19 LEU 495 HB2 0.12 -0.05 -0.12 -0.04 1.64 1.55 2adcA19 LEU 495 HB3 -0.10 -0.05 0.03 -0.04 1.64 1.47 2adcA19 LEU 495 HG 0.14 0.02 -0.15 -0.04 1.64 1.61 2adcA19 LEU 495 HD13 -0.00 0.03 -0.34 -0.04 0.93 0.57 2adcA19 LEU 495 HD23 0.22 0.04 -0.00 -0.04 0.89 1.10 2adcA19 ILE 496 H -0.22 0.69 0.22 -0.55 8.25 8.39 2adcA19 ILE 496 HA -0.23 0.16 0.74 -0.75 4.18 4.09 2adcA19 ILE 496 HB -0.50 -0.03 -0.10 -0.04 1.89 1.22 2adcA19 ILE 496 HG12 -0.16 0.11 0.14 -0.04 1.49 1.53 2adcA19 ILE 496 HG13 -0.55 -0.08 -0.30 -0.04 1.21 0.23 2adcA19 ILE 496 HG23 -0.42 0.01 -0.12 -0.04 0.93 0.36 2adcA19 ILE 496 HD13 -0.37 -0.00 -0.14 -0.04 0.88 0.33 2adcA19 GLN 497 H -0.07 0.65 0.19 -0.55 8.47 8.70 2adcA19 GLN 497 HA -0.01 0.14 0.85 -0.75 4.36 4.58 2adcA19 GLN 497 HB2 -0.02 -0.01 -0.17 -0.04 2.15 1.90 2adcA19 GLN 497 HB3 -0.01 -0.13 0.03 -0.04 2.02 1.87 2adcA19 GLN 497 HG2 0.01 0.16 -0.03 -0.04 2.40 2.51 2adcA19 GLN 497 HG3 0.02 0.04 0.03 -0.04 2.39 2.43 2adcA19 GLN 497 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2adcA19 GLN 497 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 2adcA19 MET 498 H 0.04 0.80 0.40 -0.55 8.47 9.16 2adcA19 MET 498 HA 0.04 0.13 1.03 -0.75 4.52 4.97 2adcA19 MET 498 HB2 0.08 0.09 0.10 -0.04 2.15 2.38 2adcA19 MET 498 HB3 0.07 -0.12 0.12 -0.04 2.03 2.06 2adcA19 MET 498 HG2 0.10 -0.02 -0.24 -0.04 2.63 2.43 2adcA19 MET 498 HG3 0.17 0.05 -0.27 -0.04 2.56 2.48 2adcA19 MET 498 HE3 0.13 0.00 -0.19 -0.04 2.10 2.00 2adcA19 GLY 499 H 0.04 0.40 0.32 -0.55 8.43 8.64 2adcA19 GLY 499 HA2 0.02 0.11 0.53 -0.51 4.01 4.16 2adcA19 GLY 499 HA3 0.02 0.04 0.38 -0.51 4.01 3.94 2adcA19 SER 500 H 0.04 0.11 -0.06 -0.55 8.46 8.01 2adcA19 SER 500 HA 0.01 0.20 0.55 -0.75 4.49 4.50 2adcA19 SER 500 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.99 2adcA19 SER 500 HB3 0.01 0.22 -0.10 -0.04 3.93 4.02 2adcA19 VAL 501 H -0.01 0.25 0.11 -0.55 8.24 8.04 2adcA19 VAL 501 HA 0.03 0.19 0.14 -0.75 4.13 3.73 2adcA19 VAL 501 HB -0.09 0.00 0.06 -0.04 2.12 2.05 2adcA19 VAL 501 HG13 -0.17 0.04 -0.21 -0.04 0.97 0.59 2adcA19 VAL 501 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 2adcA19 GLU 502 H -0.02 0.12 -0.09 -0.55 8.60 8.06 2adcA19 GLU 502 HA -0.00 0.07 0.37 -0.75 4.29 3.97 2adcA19 GLU 502 HB2 -0.00 0.10 -0.02 -0.04 2.09 2.12 2adcA19 GLU 502 HB3 -0.03 0.02 0.03 -0.04 1.99 1.96 2adcA19 GLU 502 HG2 -0.00 -0.14 -0.01 -0.04 2.34 2.15 2adcA19 GLU 502 HG3 0.01 0.07 -0.19 -0.04 2.34 2.18 2adcA19 GLU 503 H 0.03 0.01 -0.39 -0.55 8.60 7.70 2adcA19 GLU 503 HA 0.04 0.14 0.37 -0.75 4.29 4.07 2adcA19 GLU 503 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 2adcA19 GLU 503 HB3 0.06 0.04 0.11 -0.04 1.99 2.15 2adcA19 GLU 503 HG2 0.05 -0.09 0.03 -0.04 2.34 2.29 2adcA19 GLU 503 HG3 0.07 0.09 -0.06 -0.04 2.34 2.40 2adcA19 ALA 504 H 0.10 0.37 -0.17 -0.55 8.40 8.16 2adcA19 ALA 504 HA 0.16 0.01 0.37 -0.75 4.34 4.12 2adcA19 ALA 504 HB3 0.24 0.03 0.07 -0.04 1.41 1.71 2adcA19 VAL 505 H 0.19 0.68 -0.01 -0.55 8.24 8.56 2adcA19 VAL 505 HA 0.32 0.03 0.38 -0.75 4.13 4.10 2adcA19 VAL 505 HB 0.10 0.01 0.14 -0.04 2.12 2.33 2adcA19 VAL 505 HG13 0.18 -0.02 -0.09 -0.04 0.97 1.01 2adcA19 VAL 505 HG23 0.20 0.01 -0.01 -0.04 0.95 1.11 2adcA19 GLN 506 H 0.06 0.57 -0.15 -0.55 8.47 8.40 2adcA19 GLN 506 HA 0.02 0.02 0.58 -0.75 4.36 4.22 2adcA19 GLN 506 HB2 0.01 0.09 0.11 -0.04 2.15 2.32 2adcA19 GLN 506 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2adcA19 GLN 506 HG2 0.04 -0.08 -0.04 -0.04 2.40 2.28 2adcA19 GLN 506 HG3 0.03 0.05 0.08 -0.04 2.39 2.51 2adcA19 GLN 506 HE21 0.04 -0.10 0.03 -0.04 6.97 6.90 2adcA19 GLN 506 HE22 0.04 0.12 0.09 -0.04 7.69 7.90 2adcA19 ALA 507 H 0.00 0.44 -0.19 -0.55 8.40 8.11 2adcA19 ALA 507 HA -0.23 0.04 0.51 -0.75 4.34 3.91 2adcA19 ALA 507 HB3 -0.23 0.01 0.10 -0.04 1.41 1.25 2adcA19 LEU 508 H -0.05 0.50 -0.32 -0.55 8.37 7.95 2adcA19 LEU 508 HA -0.05 -0.05 0.49 -0.75 4.35 3.98 2adcA19 LEU 508 HB2 -0.28 -0.04 -0.06 -0.04 1.64 1.23 2adcA19 LEU 508 HB3 -0.13 0.18 0.13 -0.04 1.64 1.78 2adcA19 LEU 508 HG -0.08 -0.01 -0.10 -0.04 1.64 1.41 2adcA19 LEU 508 HD13 -0.48 -0.02 -0.13 -0.04 0.93 0.26 2adcA19 LEU 508 HD23 -0.15 0.00 -0.23 -0.04 0.89 0.48 2adcA19 ILE 509 H -0.02 0.49 0.05 -0.55 8.25 8.22 2adcA19 ILE 509 HA -0.01 0.06 0.32 -0.75 4.18 3.79 2adcA19 ILE 509 HB 0.01 -0.07 0.12 -0.04 1.89 1.90 2adcA19 ILE 509 HG12 0.02 0.04 -0.21 -0.04 1.49 1.30 2adcA19 ILE 509 HG13 0.03 -0.10 -0.02 -0.04 1.21 1.09 2adcA19 ILE 509 HG23 0.03 0.00 0.03 -0.04 0.93 0.95 2adcA19 ILE 509 HD13 0.02 0.05 0.02 -0.04 0.88 0.92 2adcA19 ASP 510 H -0.05 0.43 -0.42 -0.55 8.40 7.82 2adcA19 ASP 510 HA -0.01 0.02 0.55 -0.75 4.63 4.44 2adcA19 ASP 510 HB2 -0.06 0.07 0.07 -0.04 2.71 2.75 2adcA19 ASP 510 HB3 -0.14 -0.02 0.11 -0.04 2.70 2.61 2adcA19 LEU 511 H -0.14 0.54 0.03 -0.55 8.37 8.26 2adcA19 LEU 511 HA 0.01 0.04 0.23 -0.75 4.35 3.87 2adcA19 LEU 511 HB2 -0.25 0.10 0.06 -0.04 1.64 1.51 2adcA19 LEU 511 HB3 -0.14 -0.12 0.05 -0.04 1.64 1.39 2adcA19 LEU 511 HG -0.34 0.05 -0.01 -0.04 1.64 1.30 2adcA19 LEU 511 HD13 -1.04 -0.00 -0.24 -0.04 0.93 -0.39 2adcA19 LEU 511 HD23 -0.26 0.01 -0.10 -0.04 0.89 0.50 2adcA19 HIS 512 H 0.08 0.58 -0.02 -0.55 8.41 8.51 2adcA19 HIS 512 HA 0.10 0.07 0.65 -0.75 4.63 4.70 2adcA19 HIS 512 HB2 -0.04 0.02 0.17 -0.04 3.26 3.38 2adcA19 HIS 512 HB3 -0.02 0.04 0.13 -0.04 3.20 3.30 2adcA19 HIS 512 HD2 0.08 0.00 -0.21 -0.04 6.97 6.80 2adcA19 HIS 512 HE1 0.13 -0.00 -0.06 -0.04 7.75 7.78 2adcA19 ASN 513 H 0.07 0.58 0.42 -0.55 8.53 9.05 2adcA19 ASN 513 HA -0.35 -0.03 0.17 -0.75 4.76 3.80 2adcA19 ASN 513 HB2 0.04 -0.01 0.05 -0.04 2.88 2.91 2adcA19 ASN 513 HB3 0.03 0.12 0.22 -0.04 2.79 3.12 2adcA19 ASN 513 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 2adcA19 ASN 513 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.64 2adcA19 HIS 514 H 0.15 0.65 0.11 -0.55 8.41 8.78 2adcA19 HIS 514 HA 0.02 0.06 0.66 -0.75 4.63 4.61 2adcA19 HIS 514 HB2 -0.00 0.08 0.15 -0.04 3.26 3.45 2adcA19 HIS 514 HB3 0.03 -0.04 0.29 -0.04 3.20 3.43 2adcA19 HIS 514 HD2 0.05 -0.08 -0.18 -0.04 6.97 6.71 2adcA19 HIS 514 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2adcA19 ASP 515 H -0.09 0.29 0.22 -0.55 8.40 8.27 2adcA19 ASP 515 HA 0.15 0.06 0.51 -0.75 4.63 4.59 2adcA19 ASP 515 HB2 -0.00 0.13 -0.12 -0.04 2.71 2.67 2adcA19 ASP 515 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 2adcA19 LEU 516 H 0.12 0.51 0.23 -0.55 8.37 8.68 2adcA19 LEU 516 HA 0.03 0.15 0.76 -0.75 4.35 4.54 2adcA19 LEU 516 HB2 0.10 0.10 0.10 -0.04 1.64 1.90 2adcA19 LEU 516 HB3 0.06 -0.06 0.15 -0.04 1.64 1.75 2adcA19 LEU 516 HG 0.11 0.09 -0.32 -0.04 1.64 1.48 2adcA19 LEU 516 HD13 0.19 0.00 -0.04 -0.04 0.93 1.04 2adcA19 LEU 516 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.88 2adcA19 GLY 517 H 0.11 0.02 -0.02 -0.55 8.43 7.99 2adcA19 GLY 517 HA2 0.07 0.12 0.44 -0.51 4.01 4.13 2adcA19 GLY 517 HA3 0.12 0.11 0.46 -0.51 4.01 4.19 2adcA19 GLU 518 H 0.07 0.20 0.03 -0.55 8.60 8.35 2adcA19 GLU 518 HA 0.04 0.08 0.35 -0.75 4.29 4.01 2adcA19 GLU 518 HB2 0.04 0.06 0.06 -0.04 2.09 2.21 2adcA19 GLU 518 HB3 0.05 0.00 0.04 -0.04 1.99 2.03 2adcA19 GLU 518 HG2 0.10 0.02 -0.24 -0.04 2.34 2.18 2adcA19 GLU 518 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 2adcA19 ASN 519 H 0.07 0.63 0.46 -0.55 8.53 9.14 2adcA19 ASN 519 HA 0.10 0.19 0.68 -0.75 4.76 4.98 2adcA19 ASN 519 HB2 -0.06 0.03 0.15 -0.04 2.88 2.96 2adcA19 ASN 519 HB3 -0.03 0.00 -0.02 -0.04 2.79 2.70 2adcA19 ASN 519 HD21 -0.42 0.00 -0.17 -0.04 7.03 6.40 2adcA19 ASN 519 HD22 -0.92 -0.02 -0.07 -0.04 7.74 6.69 2adcA19 HIS 520 H 0.12 0.15 -0.14 -0.55 8.41 8.00 2adcA19 HIS 520 HA -0.00 0.28 0.69 -0.75 4.63 4.85 2adcA19 HIS 520 HB2 0.04 -0.13 0.20 -0.04 3.26 3.32 2adcA19 HIS 520 HB3 0.02 0.05 0.14 -0.04 3.20 3.37 2adcA19 HIS 520 HD2 0.00 0.07 -0.00 -0.04 6.97 7.00 2adcA19 HIS 520 HE1 0.02 -0.02 0.04 -0.04 7.75 7.74 2adcA19 HIS 521 H -0.12 0.46 0.12 -0.55 8.41 8.32 2adcA19 HIS 521 HA 0.08 0.17 0.87 -0.75 4.63 4.99 2adcA19 HIS 521 HB2 0.03 0.03 -0.63 -0.04 3.26 2.65 2adcA19 HIS 521 HB3 0.02 -0.17 -0.50 -0.04 3.20 2.51 2adcA19 HIS 521 HD2 -0.01 -0.02 -0.19 -0.04 6.97 6.70 2adcA19 HIS 521 HE1 -0.13 -0.06 -0.13 -0.04 7.75 7.39 2adcA19 LEU 522 H 0.21 0.56 0.15 -0.55 8.37 8.75 2adcA19 LEU 522 HA -0.01 0.09 0.51 -0.75 4.35 4.19 2adcA19 LEU 522 HB2 0.13 0.10 0.30 -0.04 1.64 2.13 2adcA19 LEU 522 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.53 2adcA19 LEU 522 HG 0.04 -0.02 0.00 -0.04 1.64 1.61 2adcA19 LEU 522 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 2adcA19 LEU 522 HD23 0.11 0.02 -0.06 -0.04 0.89 0.91 2adcA19 ARG 523 H -0.14 0.65 0.29 -0.55 8.46 8.71 2adcA19 ARG 523 HA -0.57 0.03 0.79 -0.75 4.34 3.83 2adcA19 ARG 523 HB2 -0.38 0.09 -0.08 -0.04 1.90 1.49 2adcA19 ARG 523 HB3 -0.14 -0.09 0.05 -0.04 1.80 1.58 2adcA19 ARG 523 HG2 0.09 0.00 -0.10 -0.04 1.67 1.62 2adcA19 ARG 523 HG3 -0.15 0.01 0.03 -0.04 1.67 1.53 2adcA19 ARG 523 HD2 0.05 0.06 -0.02 -0.04 3.22 3.27 2adcA19 ARG 523 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2adcA19 VAL 524 H -0.26 0.19 0.04 -0.55 8.24 7.65 2adcA19 VAL 524 HA -0.01 0.04 0.56 -0.75 4.13 3.97 2adcA19 VAL 524 HB 0.12 0.04 0.07 -0.04 2.12 2.30 2adcA19 VAL 524 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.76 2adcA19 VAL 524 HG23 0.07 0.01 -0.29 -0.04 0.95 0.70 2adcA19 SER 525 H -0.11 0.54 0.37 -0.55 8.46 8.71 2adcA19 SER 525 HA -0.32 0.08 0.54 -0.75 4.49 4.04 2adcA19 SER 525 HB2 -0.28 0.06 0.00 -0.04 3.95 3.69 2adcA19 SER 525 HB3 -0.91 0.05 0.10 -0.04 3.93 3.13 2adcA19 PHE 526 H -0.29 0.15 0.12 -0.55 8.34 7.76 2adcA19 PHE 526 HA -0.05 0.16 0.94 -0.75 4.62 4.92 2adcA19 PHE 526 HB2 0.08 -0.01 -0.09 -0.04 3.15 3.08 2adcA19 PHE 526 HB3 0.03 0.13 0.14 -0.04 3.06 3.32 2adcA19 PHE 526 HD2 0.05 0.10 -0.02 -0.04 7.28 7.37 2adcA19 PHE 526 HE2 0.03 -0.00 -0.10 -0.04 7.38 7.28 2adcA19 PHE 526 HZ 0.09 -0.03 -0.02 -0.04 7.32 7.31 2adcA19 SER 527 H 0.11 0.51 -0.07 -0.55 8.46 8.46 2adcA19 SER 527 HA -0.03 0.04 0.50 -0.75 4.49 4.24 2adcA19 SER 527 HB2 0.06 -0.09 -0.11 -0.04 3.95 3.77 2adcA19 SER 527 HB3 0.04 0.07 -0.48 -0.04 3.93 3.52 2adcA19 LYS 528 H -0.00 0.18 0.14 -0.55 8.42 8.18 2adcA19 LYS 528 HA 0.13 0.16 0.68 -0.75 4.32 4.53 2adcA19 LYS 528 HB2 0.14 0.03 0.19 -0.04 1.87 2.19 2adcA19 LYS 528 HB3 0.34 0.05 0.09 -0.04 1.79 2.23 2adcA19 LYS 528 HG2 0.05 -0.07 0.01 -0.04 1.46 1.41 2adcA19 LYS 528 HG3 0.08 -0.03 -0.09 -0.04 1.46 1.38 2adcA19 LYS 528 HD2 0.14 0.11 0.06 -0.04 1.69 1.97 2adcA19 LYS 528 HD3 0.35 -0.00 0.04 -0.04 1.68 2.03 2adcA19 LYS 528 HE2 0.10 -0.01 -0.15 -0.04 2.99 2.89 2adcA19 LYS 528 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 2adcA19 SER 529 H 0.06 0.06 -0.47 -0.55 8.46 7.56 2adcA19 SER 529 HA 0.05 0.15 0.47 -0.75 4.49 4.40 2adcA19 SER 529 HB2 0.07 0.03 -0.19 -0.04 3.95 3.82 2adcA19 SER 529 HB3 0.08 0.03 -0.06 -0.04 3.93 3.93 2adcA19 THR 530 H 0.02 0.16 0.09 -0.55 8.28 8.00 2adcA19 THR 530 HA 0.01 0.16 0.72 -0.75 4.39 4.53 2adcA19 THR 530 HB 0.00 -0.09 0.04 -0.04 4.32 4.24 2adcA19 THR 530 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 2adcA19 ILE 531 H -0.01 0.12 -0.02 -0.55 8.25 7.79 2adcA19 ILE 531 HA -0.05 0.17 0.27 -0.75 4.18 3.81 2adcA19 ILE 531 HB -0.02 0.04 -0.01 -0.04 1.89 1.85 2adcA19 ILE 531 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.39 2adcA19 ILE 531 HG13 -0.03 -0.09 -0.18 -0.04 1.21 0.87 2adcA19 ILE 531 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 2adcA19 ILE 531 HD13 -0.05 0.03 -0.37 -0.04 0.88 0.45