============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 8 1.000 16.267 28.882 75.714 -99.200 -91.000 TYR 63 0.840 34.059 -5.243 40.154 -99.200 -91.000 TRP 76 1.040 42.122 -32.882 58.768 -99.200 -91.000 TRP6 76 1.020 41.787 -30.645 58.099 -99.200 -91.000 TYR 91 0.840 44.599 -16.041 54.493 -99.200 -91.000 PHE 95 1.000 42.631 -20.436 65.204 -99.200 -91.000 PHE 113 1.000 46.032 -29.373 59.562 -99.200 -91.000 PHE 114 1.000 46.370 -23.738 63.385 -99.200 -91.000 TYR 117 0.840 47.359 -33.821 60.531 -99.200 -91.000 PHE 121 1.000 51.374 -31.256 57.419 -99.200 -91.000 TRP 130 1.040 50.786 -14.465 59.040 -99.200 -91.000 TRP6 130 1.020 49.990 -13.692 61.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xafB1 ARG 308 HA -0.01 -0.06 0.20 -0.75 4.34 3.72 2xafB1 ARG 308 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.88 2xafB1 ARG 308 HB3 -0.02 -0.01 -0.07 -0.04 1.80 1.66 2xafB1 ARG 308 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2xafB1 ARG 308 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 2xafB1 ARG 308 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2xafB1 ARG 308 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 2xafB1 LYS 309 H -0.03 0.23 0.11 -0.55 8.42 8.17 2xafB1 LYS 309 HA -0.04 0.14 0.82 -0.75 4.32 4.48 2xafB1 LYS 309 HB2 -0.04 -0.08 0.01 -0.04 1.87 1.72 2xafB1 LYS 309 HB3 -0.06 0.13 -0.01 -0.04 1.79 1.80 2xafB1 LYS 309 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.43 2xafB1 LYS 309 HG3 -0.03 0.02 -0.23 -0.04 1.46 1.17 2xafB1 LYS 309 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.53 2xafB1 LYS 309 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.57 2xafB1 LYS 309 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.89 2xafB1 LYS 309 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2xafB1 PRO 310 HA -0.04 0.05 0.39 -0.51 4.44 4.33 2xafB1 PRO 310 HB2 -0.11 0.24 -0.06 -0.04 2.28 2.31 2xafB1 PRO 310 HB3 -0.05 -0.05 0.01 -0.04 2.02 1.89 2xafB1 PRO 310 HG2 -0.12 -0.04 0.05 -0.04 2.03 1.88 2xafB1 PRO 310 HG3 -0.05 0.04 0.05 -0.04 2.03 2.02 2xafB1 PRO 310 HD2 -0.11 0.08 0.16 -0.04 3.68 3.76 2xafB1 PRO 310 HD3 -0.06 0.13 0.22 -0.04 3.65 3.89 2xafB1 PRO 311 HA -0.02 0.03 0.47 -0.51 4.44 4.41 2xafB1 PRO 311 HB2 -0.01 -0.06 -0.07 -0.04 2.28 2.10 2xafB1 PRO 311 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2xafB1 PRO 311 HG2 -0.01 0.01 0.06 -0.04 2.03 2.06 2xafB1 PRO 311 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2xafB1 PRO 311 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 2xafB1 PRO 311 HD3 -0.02 0.19 0.15 -0.04 3.65 3.92 2xafB1 LYS 312 H -0.02 0.09 0.15 -0.55 8.42 8.09 2xafB1 LYS 312 HA -0.05 0.07 0.42 -0.75 4.32 4.01 2xafB1 LYS 312 HB2 -0.02 0.01 0.18 -0.04 1.87 1.99 2xafB1 LYS 312 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.90 2xafB1 LYS 312 HG2 0.00 0.00 -0.06 -0.04 1.46 1.36 2xafB1 LYS 312 HG3 -0.02 0.02 0.05 -0.04 1.46 1.46 2xafB1 LYS 312 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 2xafB1 LYS 312 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2xafB1 LYS 312 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2xafB1 LYS 312 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2xafB1 GLY 313 H -0.07 0.20 0.17 -0.55 8.43 8.18 2xafB1 GLY 313 HA2 0.15 -0.03 0.31 -0.51 4.01 3.93 2xafB1 GLY 313 HA3 0.07 0.13 0.65 -0.51 4.01 4.36 2xafB1 MET 314 H -0.00 0.31 -0.54 -0.55 8.47 7.70 2xafB1 MET 314 HA 0.11 0.03 0.60 -0.75 4.52 4.50 2xafB1 MET 314 HB2 0.00 -0.01 -0.05 -0.04 2.15 2.05 2xafB1 MET 314 HB3 -0.02 -0.01 -0.07 -0.04 2.03 1.89 2xafB1 MET 314 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.56 2xafB1 MET 314 HG3 0.03 0.01 -0.05 -0.04 2.56 2.51 2xafB1 MET 314 HE3 0.03 -0.01 -0.13 -0.04 2.10 1.95 2xafB1 PHE 315 H 0.22 0.19 0.15 -0.55 8.34 8.34 2xafB1 PHE 315 HA 0.00 0.19 0.96 -0.75 4.62 5.02 2xafB1 PHE 315 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 2xafB1 PHE 315 HB3 0.00 -0.07 -0.07 -0.04 3.06 2.88 2xafB1 PHE 315 HD2 0.00 0.09 -0.17 -0.04 7.28 7.15 2xafB1 PHE 315 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 2xafB1 PHE 315 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.23 2xafB1 LEU 316 H 0.02 0.18 -0.04 -0.55 8.37 7.98 2xafB1 LEU 316 HA 0.06 0.09 0.64 -0.75 4.35 4.39 2xafB1 LEU 316 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 2xafB1 LEU 316 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 2xafB1 LEU 316 HG 0.01 -0.13 -0.71 -0.04 1.64 0.77 2xafB1 LEU 316 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 2xafB1 LEU 316 HD23 0.03 0.06 -0.10 -0.04 0.89 0.84 2xafB1 SER 317 H 0.07 0.11 0.09 -0.55 8.46 8.18 2xafB1 SER 317 HA 0.02 0.21 0.72 -0.75 4.49 4.68 2xafB1 SER 317 HB2 0.03 0.10 0.13 -0.04 3.95 4.17 2xafB1 SER 317 HB3 0.06 0.06 0.12 -0.04 3.93 4.13 2xafB1 GLN 318 H 0.01 0.21 0.18 -0.55 8.47 8.32 2xafB1 GLN 318 HA 0.01 0.14 0.45 -0.75 4.36 4.20 2xafB1 GLN 318 HB2 0.00 0.10 0.18 -0.04 2.15 2.39 2xafB1 GLN 318 HB3 0.01 -0.10 0.21 -0.04 2.02 2.09 2xafB1 GLN 318 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 2xafB1 GLN 318 HG3 0.01 -0.01 -0.18 -0.04 2.39 2.16 2xafB1 GLN 318 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 2xafB1 GLN 318 HE22 0.00 0.02 0.04 -0.04 7.69 7.70 2xafB1 GLU 319 H 0.01 0.13 -0.05 -0.55 8.60 8.15 2xafB1 GLU 319 HA 0.01 0.08 0.27 -0.75 4.29 3.90 2xafB1 GLU 319 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 2xafB1 GLU 319 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2xafB1 GLU 319 HG2 0.01 0.01 -0.22 -0.04 2.34 2.10 2xafB1 GLU 319 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 2xafB1 ASP 320 H 0.02 0.05 -0.51 -0.55 8.40 7.42 2xafB1 ASP 320 HA 0.02 0.06 0.36 -0.75 4.63 4.31 2xafB1 ASP 320 HB2 0.03 0.17 0.11 -0.04 2.71 2.98 2xafB1 ASP 320 HB3 0.03 0.05 -0.07 -0.04 2.70 2.68 2xafB1 VAL 321 H 0.02 0.51 -0.10 -0.55 8.24 8.12 2xafB1 VAL 321 HA 0.01 0.04 0.35 -0.75 4.13 3.78 2xafB1 VAL 321 HB 0.01 0.04 0.11 -0.04 2.12 2.24 2xafB1 VAL 321 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2xafB1 VAL 321 HG23 0.01 0.09 0.05 -0.04 0.95 1.07 2xafB1 GLU 322 H 0.01 0.33 -0.11 -0.55 8.60 8.28 2xafB1 GLU 322 HA 0.01 0.03 0.37 -0.75 4.29 3.95 2xafB1 GLU 322 HB2 0.01 0.12 0.01 -0.04 2.09 2.18 2xafB1 GLU 322 HB3 0.00 -0.01 0.06 -0.04 1.99 2.01 2xafB1 GLU 322 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 2xafB1 GLU 322 HG3 0.01 0.18 0.04 -0.04 2.34 2.52 2xafB1 ALA 323 H 0.01 0.31 -0.57 -0.55 8.40 7.60 2xafB1 ALA 323 HA 0.01 0.04 0.58 -0.75 4.34 4.21 2xafB1 ALA 323 HB3 0.01 0.08 0.12 -0.04 1.41 1.57 2xafB1 VAL 324 H 0.01 0.48 -0.06 -0.55 8.24 8.12 2xafB1 VAL 324 HA 0.00 0.11 0.46 -0.75 4.13 3.95 2xafB1 VAL 324 HB 0.01 0.05 0.05 -0.04 2.12 2.19 2xafB1 VAL 324 HG13 0.01 -0.00 0.08 -0.04 0.97 1.02 2xafB1 VAL 324 HG23 0.01 0.08 0.00 -0.04 0.95 1.00 2xafB1 SER 325 H 0.01 0.21 -0.28 -0.55 8.46 7.86 2xafB1 SER 325 HA 0.00 0.18 0.82 -0.75 4.49 4.74 2xafB1 SER 325 HB2 0.00 -0.02 0.02 -0.04 3.95 3.90 2xafB1 SER 325 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 2xafB1 ALA 326 H 0.00 0.20 -0.16 -0.55 8.40 7.90 2xafB1 ALA 326 HA 0.00 0.03 0.36 -0.75 4.34 3.98 2xafB1 ALA 326 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2xafB1 ASN 327 H 0.00 0.01 -0.28 -0.55 8.53 7.72 2xafB1 ASN 327 HA 0.00 0.22 0.14 -0.75 4.76 4.37 2xafB1 ASN 327 HB2 0.00 -0.12 0.25 -0.04 2.88 2.98 2xafB1 ASN 327 HB3 0.00 0.21 0.19 -0.04 2.79 3.15 2xafB1 ASN 327 HD21 0.00 0.03 -0.10 -0.04 7.03 6.92 2xafB1 ASN 327 HD22 0.00 0.09 -0.25 -0.04 7.74 7.54 2xafB1 ALA 328 H 0.00 0.15 0.15 -0.55 8.40 8.16 2xafB1 ALA 328 HA 0.00 0.21 0.54 -0.75 4.34 4.33 2xafB1 ALA 328 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2xafB1 THR 329 H 0.00 0.04 -0.09 -0.55 8.28 7.68 2xafB1 THR 329 HA 0.00 0.24 0.88 -0.75 4.39 4.75 2xafB1 THR 329 HB 0.00 -0.07 0.19 -0.04 4.32 4.40 2xafB1 THR 329 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 2xafB1 ALA 330 H 0.00 0.16 -0.26 -0.55 8.40 7.75 2xafB1 ALA 330 HA 0.00 0.05 0.59 -0.75 4.34 4.23 2xafB1 ALA 330 HB3 0.00 0.10 -0.02 -0.04 1.41 1.45 2xafB1 ALA 331 H 0.00 0.21 -0.22 -0.55 8.40 7.84 2xafB1 ALA 331 HA 0.00 0.11 0.50 -0.75 4.34 4.20 2xafB1 ALA 331 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2xafB1 THR 332 H 0.00 0.12 -0.10 -0.55 8.28 7.75 2xafB1 THR 332 HA -0.00 0.09 0.21 -0.75 4.39 3.94 2xafB1 THR 332 HB -0.00 0.04 -0.06 -0.04 4.32 4.25 2xafB1 THR 332 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 2xafB1 THR 333 H 0.00 0.49 -0.20 -0.55 8.28 8.02 2xafB1 THR 333 HA -0.00 0.02 0.51 -0.75 4.39 4.17 2xafB1 THR 333 HB 0.00 0.04 0.24 -0.04 4.32 4.56 2xafB1 THR 333 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.08 2xafB1 VAL 334 H 0.00 0.56 -0.05 -0.55 8.24 8.20 2xafB1 VAL 334 HA -0.00 -0.02 0.33 -0.75 4.13 3.68 2xafB1 VAL 334 HB 0.00 0.22 0.18 -0.04 2.12 2.48 2xafB1 VAL 334 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 2xafB1 VAL 334 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 2xafB1 LEU 335 H -0.00 0.41 -0.13 -0.55 8.37 8.11 2xafB1 LEU 335 HA -0.01 0.01 0.42 -0.75 4.35 4.02 2xafB1 LEU 335 HB2 -0.00 0.06 0.03 -0.04 1.64 1.69 2xafB1 LEU 335 HB3 -0.00 -0.03 0.11 -0.04 1.64 1.67 2xafB1 LEU 335 HG -0.00 0.18 0.06 -0.04 1.64 1.84 2xafB1 LEU 335 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2xafB1 LEU 335 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2xafB1 ARG 336 H -0.00 0.55 -0.52 -0.55 8.46 7.93 2xafB1 ARG 336 HA -0.00 0.09 0.97 -0.75 4.34 4.64 2xafB1 ARG 336 HB2 -0.00 0.13 0.13 -0.04 1.90 2.12 2xafB1 ARG 336 HB3 -0.00 0.05 0.19 -0.04 1.80 2.00 2xafB1 ARG 336 HG2 -0.00 -0.06 -0.07 -0.04 1.67 1.49 2xafB1 ARG 336 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.68 2xafB1 ARG 336 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2xafB1 ARG 336 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2xafB1 GLN 337 H -0.00 0.61 0.20 -0.55 8.47 8.73 2xafB1 GLN 337 HA -0.00 -0.01 0.45 -0.75 4.36 4.04 2xafB1 GLN 337 HB2 -0.00 0.11 0.18 -0.04 2.15 2.39 2xafB1 GLN 337 HB3 -0.00 0.00 -0.08 -0.04 2.02 1.89 2xafB1 GLN 337 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 2xafB1 GLN 337 HG3 -0.00 -0.04 0.09 -0.04 2.39 2.40 2xafB1 GLN 337 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2xafB1 GLN 337 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 2xafB1 LEU 338 H -0.01 0.33 -0.42 -0.55 8.37 7.73 2xafB1 LEU 338 HA -0.01 0.07 0.53 -0.75 4.35 4.19 2xafB1 LEU 338 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 2xafB1 LEU 338 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.55 2xafB1 LEU 338 HG -0.01 0.19 -0.00 -0.04 1.64 1.78 2xafB1 LEU 338 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2xafB1 LEU 338 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2xafB1 ASP 339 H -0.01 0.25 -0.21 -0.55 8.40 7.88 2xafB1 ASP 339 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 2xafB1 ASP 339 HB2 -0.00 0.11 0.33 -0.04 2.71 3.10 2xafB1 ASP 339 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.65 2xafB1 MET 340 H -0.00 0.52 -0.31 -0.55 8.47 8.13 2xafB1 MET 340 HA -0.00 0.04 0.62 -0.75 4.52 4.43 2xafB1 MET 340 HB2 -0.00 0.07 0.16 -0.04 2.15 2.34 2xafB1 MET 340 HB3 -0.00 -0.02 0.01 -0.04 2.03 1.97 2xafB1 MET 340 HG2 -0.00 -0.03 0.01 -0.04 2.63 2.57 2xafB1 MET 340 HG3 -0.00 0.05 -0.02 -0.04 2.56 2.55 2xafB1 MET 340 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2xafB1 GLU 341 H -0.00 0.51 0.11 -0.55 8.60 8.67 2xafB1 GLU 341 HA -0.00 -0.04 0.38 -0.75 4.29 3.86 2xafB1 GLU 341 HB2 -0.01 0.54 0.39 -0.04 2.09 2.98 2xafB1 GLU 341 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.83 2xafB1 GLU 341 HG2 -0.00 -0.05 0.10 -0.04 2.34 2.35 2xafB1 GLU 341 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.27 2xafB1 LEU 342 H -0.01 0.45 -0.81 -0.55 8.37 7.45 2xafB1 LEU 342 HA -0.01 0.04 0.67 -0.75 4.35 4.30 2xafB1 LEU 342 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2xafB1 LEU 342 HB3 -0.01 0.13 0.15 -0.04 1.64 1.87 2xafB1 LEU 342 HG -0.01 -0.15 -0.17 -0.04 1.64 1.26 2xafB1 LEU 342 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2xafB1 LEU 342 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 2xafB1 VAL 343 H -0.01 0.46 0.18 -0.55 8.24 8.33 2xafB1 VAL 343 HA -0.01 -0.05 0.43 -0.75 4.13 3.75 2xafB1 VAL 343 HB -0.00 0.12 0.26 -0.04 2.12 2.45 2xafB1 VAL 343 HG13 -0.00 0.04 0.04 -0.04 0.97 1.01 2xafB1 VAL 343 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 2xafB1 SER 344 H -0.00 0.51 -0.24 -0.55 8.46 8.18 2xafB1 SER 344 HA -0.00 -0.01 0.41 -0.75 4.49 4.12 2xafB1 SER 344 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.89 2xafB1 SER 344 HB3 -0.00 0.08 -0.13 -0.04 3.93 3.83 2xafB1 VAL 345 H -0.01 0.81 -0.52 -0.55 8.24 7.97 2xafB1 VAL 345 HA -0.00 0.12 0.84 -0.75 4.13 4.33 2xafB1 VAL 345 HB -0.01 0.12 0.26 -0.04 2.12 2.45 2xafB1 VAL 345 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 2xafB1 VAL 345 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 2xafB1 LYS 346 H -0.01 0.59 0.22 -0.55 8.42 8.67 2xafB1 LYS 346 HA -0.01 0.00 0.34 -0.75 4.32 3.91 2xafB1 LYS 346 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 2xafB1 LYS 346 HB3 -0.00 0.03 0.06 -0.04 1.79 1.83 2xafB1 LYS 346 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.47 2xafB1 LYS 346 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.48 2xafB1 LYS 346 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2xafB1 LYS 346 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2xafB1 LYS 346 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 2xafB1 LYS 346 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2xafB1 ARG 347 H -0.00 0.61 -0.39 -0.55 8.46 8.12 2xafB1 ARG 347 HA -0.00 0.05 0.63 -0.75 4.34 4.26 2xafB1 ARG 347 HB2 -0.00 -0.05 0.05 -0.04 1.90 1.85 2xafB1 ARG 347 HB3 -0.00 0.17 0.05 -0.04 1.80 1.98 2xafB1 ARG 347 HG2 -0.00 0.04 -0.07 -0.04 1.67 1.59 2xafB1 ARG 347 HG3 -0.00 -0.03 -0.61 -0.04 1.67 0.99 2xafB1 ARG 347 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.08 2xafB1 ARG 347 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 2xafB1 GLN 348 H -0.00 0.32 -0.19 -0.55 8.47 8.04 2xafB1 GLN 348 HA -0.00 -0.01 0.49 -0.75 4.36 4.08 2xafB1 GLN 348 HB2 -0.00 0.11 0.11 -0.04 2.15 2.32 2xafB1 GLN 348 HB3 -0.00 0.06 0.11 -0.04 2.02 2.14 2xafB1 GLN 348 HG2 -0.00 -0.11 0.16 -0.04 2.40 2.41 2xafB1 GLN 348 HG3 -0.00 0.01 0.07 -0.04 2.39 2.43 2xafB1 GLN 348 HE21 -0.00 0.01 0.05 -0.04 6.97 6.99 2xafB1 GLN 348 HE22 -0.00 -0.04 0.06 -0.04 7.69 7.66 2xafB1 ILE 349 H -0.00 0.25 -0.82 -0.55 8.25 7.13 2xafB1 ILE 349 HA -0.00 0.09 0.68 -0.75 4.18 4.19 2xafB1 ILE 349 HB -0.00 0.22 0.04 -0.04 1.89 2.11 2xafB1 ILE 349 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.41 2xafB1 ILE 349 HG13 -0.00 0.00 -0.00 -0.04 1.21 1.17 2xafB1 ILE 349 HG23 -0.00 -0.04 -0.05 -0.04 0.93 0.80 2xafB1 ILE 349 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 2xafB1 GLN 350 H -0.00 0.30 0.05 -0.55 8.47 8.27 2xafB1 GLN 350 HA -0.00 0.01 0.34 -0.75 4.36 3.96 2xafB1 GLN 350 HB2 -0.00 0.24 0.28 -0.04 2.15 2.62 2xafB1 GLN 350 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.95 2xafB1 GLN 350 HG2 -0.00 0.01 0.07 -0.04 2.40 2.44 2xafB1 GLN 350 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 2xafB1 GLN 350 HE21 -0.00 0.01 0.04 -0.04 6.97 6.97 2xafB1 GLN 350 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 2xafB1 ASN 351 H -0.00 0.32 -0.34 -0.55 8.53 7.96 2xafB1 ASN 351 HA -0.00 0.02 0.38 -0.75 4.76 4.40 2xafB1 ASN 351 HB2 -0.00 0.05 0.12 -0.04 2.88 3.01 2xafB1 ASN 351 HB3 -0.00 0.07 0.08 -0.04 2.79 2.89 2xafB1 ASN 351 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2xafB1 ASN 351 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 2xafB1 ILE 352 H -0.00 0.42 -0.08 -0.55 8.25 8.04 2xafB1 ILE 352 HA -0.00 -0.02 0.58 -0.75 4.18 3.98 2xafB1 ILE 352 HB -0.00 0.23 0.22 -0.04 1.89 2.30 2xafB1 ILE 352 HG12 -0.00 -0.02 0.09 -0.04 1.49 1.52 2xafB1 ILE 352 HG13 -0.00 -0.07 0.03 -0.04 1.21 1.13 2xafB1 ILE 352 HG23 -0.00 -0.01 0.02 -0.04 0.93 0.89 2xafB1 ILE 352 HD13 -0.00 0.02 0.07 -0.04 0.88 0.93 2xafB1 LYS 353 H -0.00 0.42 -0.62 -0.55 8.42 7.67 2xafB1 LYS 353 HA -0.00 0.10 0.72 -0.75 4.32 4.38 2xafB1 LYS 353 HB2 -0.00 0.02 -0.21 -0.04 1.87 1.63 2xafB1 LYS 353 HB3 -0.00 0.07 -0.00 -0.04 1.79 1.82 2xafB1 LYS 353 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 2xafB1 LYS 353 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.44 2xafB1 LYS 353 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.55 2xafB1 LYS 353 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.54 2xafB1 LYS 353 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2xafB1 LYS 353 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2xafB1 GLN 354 H -0.00 0.61 0.10 -0.55 8.47 8.64 2xafB1 GLN 354 HA -0.00 0.07 0.65 -0.75 4.36 4.32 2xafB1 GLN 354 HB2 -0.00 0.18 0.16 -0.04 2.15 2.45 2xafB1 GLN 354 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2xafB1 GLN 354 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.34 2xafB1 GLN 354 HG3 -0.00 -0.02 0.07 -0.04 2.39 2.40 2xafB1 GLN 354 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2xafB1 GLN 354 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2xafB1 THR 355 H -0.00 0.79 0.23 -0.55 8.28 8.75 2xafB1 THR 355 HA -0.00 0.04 0.60 -0.75 4.39 4.27 2xafB1 THR 355 HB -0.00 -0.02 0.21 -0.04 4.32 4.47 2xafB1 THR 355 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2xafB1 ASN 356 H -0.00 0.34 -0.46 -0.55 8.53 7.86 2xafB1 ASN 356 HA -0.00 -0.00 0.25 -0.75 4.76 4.25 2xafB1 ASN 356 HB2 -0.00 0.21 0.18 -0.04 2.88 3.24 2xafB1 ASN 356 HB3 -0.00 -0.04 0.02 -0.04 2.79 2.73 2xafB1 ASN 356 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.98 2xafB1 ASN 356 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 2xafB1 SER 357 H -0.00 0.13 -0.76 -0.55 8.46 7.28 2xafB1 SER 357 HA -0.00 0.06 0.46 -0.75 4.49 4.25 2xafB1 SER 357 HB2 -0.00 0.15 0.17 -0.04 3.95 4.23 2xafB1 SER 357 HB3 -0.00 0.06 0.22 -0.04 3.93 4.16 2xafB1 ALA 358 H -0.00 0.50 -0.04 -0.55 8.40 8.31 2xafB1 ALA 358 HA -0.00 0.07 0.59 -0.75 4.34 4.24 2xafB1 ALA 358 HB3 -0.00 0.02 0.14 -0.04 1.41 1.53 2xafB1 LEU 359 H -0.00 0.45 -0.02 -0.55 8.37 8.25 2xafB1 LEU 359 HA -0.01 0.02 0.38 -0.75 4.35 3.99 2xafB1 LEU 359 HB2 -0.01 0.10 -0.03 -0.04 1.64 1.66 2xafB1 LEU 359 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 2xafB1 LEU 359 HG -0.00 0.12 -0.09 -0.04 1.64 1.62 2xafB1 LEU 359 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 2xafB1 LEU 359 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 2xafB1 LYS 360 H -0.00 0.30 -0.56 -0.55 8.42 7.60 2xafB1 LYS 360 HA -0.01 0.04 0.57 -0.75 4.32 4.16 2xafB1 LYS 360 HB2 -0.00 0.17 0.19 -0.04 1.87 2.18 2xafB1 LYS 360 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.69 2xafB1 LYS 360 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.41 2xafB1 LYS 360 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2xafB1 LYS 360 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2xafB1 LYS 360 HD3 -0.00 0.05 0.00 -0.04 1.68 1.68 2xafB1 LYS 360 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2xafB1 LYS 360 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2xafB1 GLU 361 H -0.00 0.35 -0.25 -0.55 8.60 8.14 2xafB1 GLU 361 HA -0.00 0.04 0.39 -0.75 4.29 3.96 2xafB1 GLU 361 HB2 -0.00 0.08 0.19 -0.04 2.09 2.32 2xafB1 GLU 361 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 2xafB1 GLU 361 HG2 -0.00 -0.01 0.16 -0.04 2.34 2.45 2xafB1 GLU 361 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2xafB1 LYS 362 H -0.01 0.34 -0.14 -0.55 8.42 8.06 2xafB1 LYS 362 HA -0.01 0.08 0.64 -0.75 4.32 4.28 2xafB1 LYS 362 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 2xafB1 LYS 362 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.71 2xafB1 LYS 362 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 2xafB1 LYS 362 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2xafB1 LYS 362 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 2xafB1 LYS 362 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2xafB1 LYS 362 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2xafB1 LYS 362 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2xafB1 LEU 363 H -0.01 0.32 -0.31 -0.55 8.37 7.82 2xafB1 LEU 363 HA -0.03 0.11 0.49 -0.75 4.35 4.16 2xafB1 LEU 363 HB2 -0.02 0.13 0.15 -0.04 1.64 1.86 2xafB1 LEU 363 HB3 -0.02 -0.12 0.16 -0.04 1.64 1.61 2xafB1 LEU 363 HG -0.02 0.05 0.03 -0.04 1.64 1.66 2xafB1 LEU 363 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.86 2xafB1 LEU 363 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 2xafB1 ASP 364 H -0.01 0.29 -0.91 -0.55 8.40 7.22 2xafB1 ASP 364 HA -0.01 -0.10 0.51 -0.75 4.63 4.28 2xafB1 ASP 364 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.74 2xafB1 ASP 364 HB3 -0.00 0.32 0.21 -0.04 2.70 3.19 2xafB1 GLY 365 H -0.00 0.01 0.28 -0.55 8.43 8.17 2xafB1 GLY 365 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 2xafB1 GLY 365 HA3 0.01 0.26 0.83 -0.51 4.01 4.60 2xafB1 GLY 366 H -0.02 0.17 0.23 -0.55 8.43 8.26 2xafB1 GLY 366 HA2 -0.03 0.12 0.37 -0.51 4.01 3.95 2xafB1 GLY 366 HA3 -0.02 -0.11 0.46 -0.51 4.01 3.83 2xafB1 ILE 367 H -0.03 0.06 0.18 -0.55 8.25 7.92 2xafB1 ILE 367 HA -0.22 0.30 0.78 -0.75 4.18 4.28 2xafB1 ILE 367 HB -0.08 -0.00 0.14 -0.04 1.89 1.90 2xafB1 ILE 367 HG12 -0.04 -0.05 -0.00 -0.04 1.49 1.36 2xafB1 ILE 367 HG13 -0.01 -0.00 -0.07 -0.04 1.21 1.09 2xafB1 ILE 367 HG23 -0.17 0.01 -0.14 -0.04 0.93 0.59 2xafB1 ILE 367 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 2xafB1 GLU 368 H 0.03 0.28 0.08 -0.55 8.60 8.44 2xafB1 GLU 368 HA 0.05 0.00 0.27 -0.75 4.29 3.87 2xafB1 GLU 368 HB2 0.05 0.12 0.12 -0.04 2.09 2.34 2xafB1 GLU 368 HB3 0.04 -0.00 0.05 -0.04 1.99 2.03 2xafB1 GLU 368 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 2xafB1 GLU 368 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 2xafB1 PRO 369 HA 0.05 0.06 0.44 -0.51 4.44 4.48 2xafB1 PRO 369 HB2 0.25 0.05 -0.08 -0.04 2.28 2.46 2xafB1 PRO 369 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 2xafB1 PRO 369 HG2 0.21 0.09 0.02 -0.04 2.03 2.30 2xafB1 PRO 369 HG3 0.09 -0.01 0.05 -0.04 2.03 2.12 2xafB1 PRO 369 HD2 0.18 0.16 -0.16 -0.04 3.68 3.83 2xafB1 PRO 369 HD3 0.09 0.05 0.13 -0.04 3.65 3.88 2xafB1 TYR 370 H 0.35 0.52 -0.63 -0.55 8.29 7.98 2xafB1 TYR 370 HA 0.00 0.17 0.76 -0.75 4.56 4.74 2xafB1 TYR 370 HB2 0.01 0.09 0.04 -0.04 3.06 3.16 2xafB1 TYR 370 HB3 0.01 -0.06 0.13 -0.04 2.98 3.01 2xafB1 TYR 370 HD2 0.00 -0.09 -0.16 -0.04 7.15 6.86 2xafB1 TYR 370 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 2xafB1 ARG 371 H 0.10 0.37 -0.03 -0.55 8.46 8.35 2xafB1 ARG 371 HA 0.06 0.05 0.66 -0.75 4.34 4.36 2xafB1 ARG 371 HB2 0.05 0.12 0.16 -0.04 1.90 2.20 2xafB1 ARG 371 HB3 0.03 -0.04 -0.10 -0.04 1.80 1.64 2xafB1 ARG 371 HG2 0.03 -0.00 0.01 -0.04 1.67 1.67 2xafB1 ARG 371 HG3 0.04 0.01 -0.06 -0.04 1.67 1.62 2xafB1 ARG 371 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 2xafB1 ARG 371 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 2xafB1 LEU 372 H 0.03 0.14 0.17 -0.55 8.37 8.17 2xafB1 LEU 372 HA 0.01 0.21 0.91 -0.75 4.35 4.73 2xafB1 LEU 372 HB2 0.02 -0.05 0.20 -0.04 1.64 1.77 2xafB1 LEU 372 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2xafB1 LEU 372 HG 0.02 0.09 -0.14 -0.04 1.64 1.58 2xafB1 LEU 372 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2xafB1 LEU 372 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2xafB1 PRO 373 HA 0.01 -0.01 0.30 -0.51 4.44 4.23 2xafB1 PRO 373 HB2 0.00 0.05 -0.09 -0.04 2.28 2.20 2xafB1 PRO 373 HB3 0.00 -0.03 0.11 -0.04 2.02 2.07 2xafB1 PRO 373 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2xafB1 PRO 373 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 2xafB1 PRO 373 HD2 0.01 0.14 0.32 -0.04 3.68 4.10 2xafB1 PRO 373 HD3 0.01 0.23 0.11 -0.04 3.65 3.95 2xafB1 GLU 374 H 0.00 0.07 0.14 -0.55 8.60 8.27 2xafB1 GLU 374 HA 0.00 0.10 0.47 -0.75 4.29 4.10 2xafB1 GLU 374 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2xafB1 GLU 374 HB3 0.00 -0.02 0.18 -0.04 1.99 2.11 2xafB1 GLU 374 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2xafB1 GLU 374 HG3 -0.00 -0.05 -0.21 -0.04 2.34 2.04 2xafB1 VAL 375 H -0.00 0.20 0.15 -0.55 8.24 8.04 2xafB1 VAL 375 HA -0.00 0.16 0.78 -0.75 4.13 4.32 2xafB1 VAL 375 HB -0.01 0.01 0.26 -0.04 2.12 2.34 2xafB1 VAL 375 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 2xafB1 VAL 375 HG23 -0.00 0.03 0.07 -0.04 0.95 1.01 2xafB1 ILE 376 H -0.00 0.31 -0.11 -0.55 8.25 7.90 2xafB1 ILE 376 HA -0.01 0.06 0.39 -0.75 4.18 3.87 2xafB1 ILE 376 HB -0.01 -0.01 0.11 -0.04 1.89 1.94 2xafB1 ILE 376 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.40 2xafB1 ILE 376 HG13 -0.00 0.08 0.11 -0.04 1.21 1.36 2xafB1 ILE 376 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2xafB1 ILE 376 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.88 2xafB1 GLN 377 H -0.01 0.33 0.27 -0.55 8.47 8.52 2xafB1 GLN 377 HA -0.01 0.10 0.75 -0.75 4.36 4.44 2xafB1 GLN 377 HB2 -0.02 -0.07 0.04 -0.04 2.15 2.06 2xafB1 GLN 377 HB3 -0.01 0.04 -0.34 -0.04 2.02 1.67 2xafB1 GLN 377 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.21 2xafB1 GLN 377 HG3 -0.02 0.08 -0.17 -0.04 2.39 2.24 2xafB1 GLN 377 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.79 2xafB1 GLN 377 HE22 -0.01 0.08 -0.15 -0.04 7.69 7.57 2xafB1 LYS 378 H -0.02 0.13 0.14 -0.55 8.42 8.11 2xafB1 LYS 378 HA -0.03 0.06 0.35 -0.75 4.32 3.95 2xafB1 LYS 378 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.90 2xafB1 LYS 378 HB3 -0.03 0.09 -0.01 -0.04 1.79 1.80 2xafB1 LYS 378 HG2 -0.02 0.00 -0.00 -0.04 1.46 1.40 2xafB1 LYS 378 HG3 -0.02 -0.00 -0.12 -0.04 1.46 1.28 2xafB1 LYS 378 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 2xafB1 LYS 378 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 2xafB1 LYS 378 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2xafB1 LYS 378 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.84 2xafB1 CYS 379 H -0.04 0.06 0.14 -0.55 8.50 8.12 2xafB1 CYS 379 HA -0.08 0.13 0.40 -0.75 4.58 4.28 2xafB1 CYS 379 HB2 -0.05 -0.03 0.11 -0.04 2.97 2.97 2xafB1 CYS 379 HB3 -0.08 0.04 -0.05 -0.04 2.97 2.83 2xafB1 ASN 380 H -0.15 0.43 0.28 -0.55 8.53 8.55 2xafB1 ASN 380 HA -0.09 0.11 0.87 -0.75 4.76 4.89 2xafB1 ASN 380 HB2 -0.10 0.11 0.10 -0.04 2.88 2.95 2xafB1 ASN 380 HB3 -0.17 0.12 -0.00 -0.04 2.79 2.69 2xafB1 ASN 380 HD21 -0.04 -0.03 0.06 -0.04 7.03 6.98 2xafB1 ASN 380 HD22 -0.06 0.14 -0.02 -0.04 7.74 7.77 2xafB1 ALA 381 H -0.10 0.09 0.18 -0.55 8.40 8.03 2xafB1 ALA 381 HA -0.17 0.15 0.81 -0.75 4.34 4.37 2xafB1 ALA 381 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.41 2xafB1 ARG 382 H -0.09 0.00 0.11 -0.55 8.46 7.93 2xafB1 ARG 382 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2xafB1 ARG 382 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.98 2xafB1 ARG 382 HB3 0.02 -0.04 -0.07 -0.04 1.80 1.66 2xafB1 ARG 382 HG2 0.03 0.02 0.00 -0.04 1.67 1.68 2xafB1 ARG 382 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 2xafB1 ARG 382 HD2 -0.01 -0.07 0.09 -0.04 3.22 3.18 2xafB1 ARG 382 HD3 0.00 0.04 0.03 -0.04 3.22 3.26 2xafB1 TRP 383 H 0.26 0.15 0.11 -0.55 7.97 7.94 2xafB1 TRP 383 HA 0.07 0.20 0.78 -0.75 4.62 4.91 2xafB1 TRP 383 HB2 0.08 -0.02 0.18 -0.04 3.23 3.43 2xafB1 TRP 383 HB3 0.04 -0.02 0.12 -0.04 3.23 3.34 2xafB1 TRP 383 HD1 0.18 -0.02 0.03 -0.04 7.22 7.37 2xafB1 TRP 383 HE1 0.25 -0.01 -0.00 -0.04 10.20 10.40 2xafB1 TRP 383 HE3 0.12 -0.06 -0.14 -0.04 7.59 7.47 2xafB1 TRP 383 HZ2 0.29 0.03 -0.34 -0.04 7.44 7.39 2xafB1 TRP 383 HZ3 -0.01 0.04 -0.17 -0.04 7.13 6.95 2xafB1 TRP 383 HH2 -0.01 -0.03 -0.17 -0.04 7.19 6.94 2xafB1 THR 384 H 0.13 0.29 -0.15 -0.55 8.28 8.00 2xafB1 THR 384 HA 0.11 0.07 0.32 -0.75 4.39 4.13 2xafB1 THR 384 HB 0.07 -0.12 0.08 -0.04 4.32 4.30 2xafB1 THR 384 HG23 0.04 0.05 0.05 -0.04 1.22 1.32 2xafB1 THR 385 H 0.08 0.17 0.20 -0.55 8.28 8.18 2xafB1 THR 385 HA 0.07 0.12 0.39 -0.75 4.39 4.22 2xafB1 THR 385 HB 0.04 0.04 -0.06 -0.04 4.32 4.30 2xafB1 THR 385 HG23 0.05 0.02 0.07 -0.04 1.22 1.32 2xafB1 GLU 386 H 0.06 0.01 -0.36 -0.55 8.60 7.75 2xafB1 GLU 386 HA 0.02 0.12 0.52 -0.75 4.29 4.20 2xafB1 GLU 386 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 2xafB1 GLU 386 HB3 0.05 -0.06 0.05 -0.04 1.99 1.98 2xafB1 GLU 386 HG2 0.03 0.01 -0.22 -0.04 2.34 2.11 2xafB1 GLU 386 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 2xafB1 GLU 387 H 0.12 0.03 -0.18 -0.55 8.60 8.02 2xafB1 GLU 387 HA 0.12 0.07 0.27 -0.75 4.29 3.99 2xafB1 GLU 387 HB2 0.28 -0.00 0.07 -0.04 2.09 2.39 2xafB1 GLU 387 HB3 0.50 0.02 -0.04 -0.04 1.99 2.43 2xafB1 GLU 387 HG2 0.10 0.09 0.04 -0.04 2.34 2.53 2xafB1 GLU 387 HG3 0.08 -0.05 0.04 -0.04 2.34 2.37 2xafB1 GLN 388 H 0.17 0.54 -0.25 -0.55 8.47 8.39 2xafB1 GLN 388 HA 0.04 -0.01 0.30 -0.75 4.36 3.94 2xafB1 GLN 388 HB2 0.03 0.12 0.03 -0.04 2.15 2.29 2xafB1 GLN 388 HB3 0.10 -0.04 -0.02 -0.04 2.02 2.01 2xafB1 GLN 388 HG2 -0.26 -0.07 -0.01 -0.04 2.40 2.01 2xafB1 GLN 388 HG3 0.12 0.23 -0.15 -0.04 2.39 2.55 2xafB1 GLN 388 HE21 -0.00 -0.07 -0.00 -0.04 6.97 6.85 2xafB1 GLN 388 HE22 0.09 0.40 0.01 -0.04 7.69 8.15 2xafB1 LEU 389 H -0.01 0.42 -0.35 -0.55 8.37 7.88 2xafB1 LEU 389 HA -0.19 -0.01 0.41 -0.75 4.35 3.81 2xafB1 LEU 389 HB2 -0.03 0.12 0.21 -0.04 1.64 1.89 2xafB1 LEU 389 HB3 -0.07 -0.03 0.02 -0.04 1.64 1.52 2xafB1 LEU 389 HG -0.08 -0.01 0.05 -0.04 1.64 1.56 2xafB1 LEU 389 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 2xafB1 LEU 389 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.69 2xafB1 LEU 390 H -0.02 0.50 -0.02 -0.55 8.37 8.28 2xafB1 LEU 390 HA -0.04 0.01 0.40 -0.75 4.35 3.96 2xafB1 LEU 390 HB2 0.02 0.17 0.14 -0.04 1.64 1.92 2xafB1 LEU 390 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.48 2xafB1 LEU 390 HG -0.01 -0.05 0.00 -0.04 1.64 1.54 2xafB1 LEU 390 HD13 0.02 0.05 -0.17 -0.04 0.93 0.79 2xafB1 LEU 390 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2xafB1 ALA 391 H -0.09 0.55 -0.31 -0.55 8.40 8.01 2xafB1 ALA 391 HA -0.23 -0.03 0.33 -0.75 4.34 3.66 2xafB1 ALA 391 HB3 -0.58 0.07 0.09 -0.04 1.41 0.95 2xafB1 VAL 392 H -0.25 0.62 0.09 -0.55 8.24 8.15 2xafB1 VAL 392 HA -0.21 -0.06 0.34 -0.75 4.13 3.45 2xafB1 VAL 392 HB -0.27 0.14 0.17 -0.04 2.12 2.12 2xafB1 VAL 392 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.58 2xafB1 VAL 392 HG23 -0.62 0.01 0.06 -0.04 0.95 0.36 2xafB1 GLN 393 H -0.11 0.51 -0.30 -0.55 8.47 8.03 2xafB1 GLN 393 HA -0.04 0.01 0.41 -0.75 4.36 3.98 2xafB1 GLN 393 HB2 -0.03 0.09 0.01 -0.04 2.15 2.18 2xafB1 GLN 393 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.97 2xafB1 GLN 393 HG2 -0.05 -0.06 -0.02 -0.04 2.40 2.23 2xafB1 GLN 393 HG3 -0.08 0.24 0.03 -0.04 2.39 2.55 2xafB1 GLN 393 HE21 -0.02 -0.04 -0.09 -0.04 6.97 6.78 2xafB1 GLN 393 HE22 -0.05 0.04 -0.23 -0.04 7.69 7.40 2xafB1 ALA 394 H -0.08 0.59 -0.10 -0.55 8.40 8.27 2xafB1 ALA 394 HA 0.07 0.01 0.45 -0.75 4.34 4.12 2xafB1 ALA 394 HB3 -0.14 0.01 0.08 -0.04 1.41 1.32 2xafB1 ILE 395 H -0.13 0.56 -0.10 -0.55 8.25 8.03 2xafB1 ILE 395 HA -0.09 -0.02 0.33 -0.75 4.18 3.64 2xafB1 ILE 395 HB -0.12 0.20 0.16 -0.04 1.89 2.08 2xafB1 ILE 395 HG12 -0.17 0.04 -0.04 -0.04 1.49 1.28 2xafB1 ILE 395 HG13 -0.26 -0.03 -0.08 -0.04 1.21 0.80 2xafB1 ILE 395 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.73 2xafB1 ILE 395 HD13 -0.52 -0.03 -0.11 -0.04 0.88 0.18 2xafB1 ARG 396 H -0.03 0.55 -0.06 -0.55 8.46 8.38 2xafB1 ARG 396 HA 0.09 0.03 0.28 -0.75 4.34 3.98 2xafB1 ARG 396 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 2xafB1 ARG 396 HB3 0.03 0.13 0.12 -0.04 1.80 2.03 2xafB1 ARG 396 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.58 2xafB1 ARG 396 HG3 0.06 0.03 -0.15 -0.04 1.67 1.57 2xafB1 ARG 396 HD2 0.13 0.05 0.10 -0.04 3.22 3.45 2xafB1 ARG 396 HD3 0.06 -0.06 0.03 -0.04 3.22 3.21 2xafB1 LYS 397 H 0.07 0.35 -0.54 -0.55 8.42 7.75 2xafB1 LYS 397 HA 0.11 0.15 0.73 -0.75 4.32 4.56 2xafB1 LYS 397 HB2 0.06 -0.01 0.03 -0.04 1.87 1.91 2xafB1 LYS 397 HB3 0.16 0.02 0.06 -0.04 1.79 1.99 2xafB1 LYS 397 HG2 -0.28 -0.01 0.19 -0.04 1.46 1.32 2xafB1 LYS 397 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 2xafB1 LYS 397 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.65 2xafB1 LYS 397 HD3 0.20 0.01 -0.02 -0.04 1.68 1.83 2xafB1 LYS 397 HE2 0.08 -0.03 -0.00 -0.04 2.99 3.00 2xafB1 LYS 397 HE3 -0.33 -0.01 0.03 -0.04 2.99 2.64 2xafB1 TYR 398 H -0.18 0.45 -0.08 -0.55 8.29 7.93 2xafB1 TYR 398 HA -0.18 0.18 1.00 -0.75 4.56 4.80 2xafB1 TYR 398 HB2 -0.20 0.28 -0.08 -0.04 3.06 3.02 2xafB1 TYR 398 HB3 -0.23 -0.26 0.00 -0.04 2.98 2.46 2xafB1 TYR 398 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.04 2xafB1 TYR 398 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.75 2xafB1 GLY 399 H -0.81 0.69 0.21 -0.55 8.43 7.97 2xafB1 GLY 399 HA2 -0.89 0.08 0.38 -0.51 4.01 3.07 2xafB1 GLY 399 HA3 -2.74 0.05 0.44 -0.51 4.01 1.25 2xafB1 ARG 400 H -0.74 0.27 0.35 -0.55 8.46 7.78 2xafB1 ARG 400 HA -0.64 0.20 0.83 -0.75 4.34 3.97 2xafB1 ARG 400 HB2 -0.37 0.03 0.02 -0.04 1.90 1.55 2xafB1 ARG 400 HB3 -0.65 -0.06 0.08 -0.04 1.80 1.13 2xafB1 ARG 400 HG2 -0.43 -0.03 0.05 -0.04 1.67 1.22 2xafB1 ARG 400 HG3 -0.24 0.13 -0.23 -0.04 1.67 1.29 2xafB1 ARG 400 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 2xafB1 ARG 400 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2xafB1 ASP 401 H -0.37 0.40 0.09 -0.55 8.40 7.97 2xafB1 ASP 401 HA -0.23 0.07 0.47 -0.75 4.63 4.18 2xafB1 ASP 401 HB2 -0.07 0.14 0.22 -0.04 2.71 2.96 2xafB1 ASP 401 HB3 -0.02 0.06 0.26 -0.04 2.70 2.96 2xafB1 PHE 402 H -0.52 0.54 0.47 -0.55 8.34 8.28 2xafB1 PHE 402 HA 0.01 0.03 0.11 -0.75 4.62 4.02 2xafB1 PHE 402 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.13 2xafB1 PHE 402 HB3 0.02 -0.00 0.11 -0.04 3.06 3.14 2xafB1 PHE 402 HD2 -0.05 -0.08 0.01 -0.04 7.28 7.12 2xafB1 PHE 402 HE2 -0.79 -0.02 0.04 -0.04 7.38 6.57 2xafB1 PHE 402 HZ -0.34 -0.01 0.05 -0.04 7.32 6.98 2xafB1 GLN 403 H 0.04 0.02 -0.64 -0.55 8.47 7.35 2xafB1 GLN 403 HA 0.05 0.08 0.49 -0.75 4.36 4.24 2xafB1 GLN 403 HB2 0.05 0.00 0.06 -0.04 2.15 2.22 2xafB1 GLN 403 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2xafB1 GLN 403 HG2 0.02 0.03 -0.00 -0.04 2.40 2.40 2xafB1 GLN 403 HG3 0.01 0.05 -0.16 -0.04 2.39 2.25 2xafB1 GLN 403 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2xafB1 GLN 403 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2xafB1 ALA 404 H -0.04 0.11 -0.02 -0.55 8.40 7.91 2xafB1 ALA 404 HA -0.10 0.08 0.41 -0.75 4.34 3.97 2xafB1 ALA 404 HB3 -0.23 0.04 0.11 -0.04 1.41 1.29 2xafB1 ILE 405 H -0.15 0.50 -0.12 -0.55 8.25 7.93 2xafB1 ILE 405 HA -0.21 0.04 0.22 -0.75 4.18 3.47 2xafB1 ILE 405 HB 0.05 -0.03 -0.15 -0.04 1.89 1.73 2xafB1 ILE 405 HG12 -0.17 0.01 -0.25 -0.04 1.49 1.05 2xafB1 ILE 405 HG13 -0.11 0.06 -0.32 -0.04 1.21 0.80 2xafB1 ILE 405 HG23 -0.01 0.00 -0.26 -0.04 0.93 0.62 2xafB1 ILE 405 HD13 0.01 0.01 -0.37 -0.04 0.88 0.49 2xafB1 SER 406 H 0.02 0.40 -0.56 -0.55 8.46 7.78 2xafB1 SER 406 HA 0.04 -0.05 0.38 -0.75 4.49 4.11 2xafB1 SER 406 HB2 0.06 -0.15 0.02 -0.04 3.95 3.84 2xafB1 SER 406 HB3 0.03 0.15 0.24 -0.04 3.93 4.31 2xafB1 ASP 407 H -0.04 0.56 0.00 -0.55 8.40 8.37 2xafB1 ASP 407 HA -0.02 -0.00 0.32 -0.75 4.63 4.18 2xafB1 ASP 407 HB2 -0.07 0.04 0.15 -0.04 2.71 2.79 2xafB1 ASP 407 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.67 2xafB1 VAL 408 H -0.10 0.46 -0.39 -0.55 8.24 7.65 2xafB1 VAL 408 HA -0.06 0.07 0.39 -0.75 4.13 3.77 2xafB1 VAL 408 HB -0.14 0.02 0.08 -0.04 2.12 2.04 2xafB1 VAL 408 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.68 2xafB1 VAL 408 HG23 -0.28 0.04 -0.12 -0.04 0.95 0.55 2xafB1 ILE 409 H -0.04 0.41 0.01 -0.55 8.25 8.08 2xafB1 ILE 409 HA 0.01 -0.01 0.35 -0.75 4.18 3.78 2xafB1 ILE 409 HB 0.06 0.00 -0.05 -0.04 1.89 1.87 2xafB1 ILE 409 HG12 -0.01 -0.05 -0.11 -0.04 1.49 1.28 2xafB1 ILE 409 HG13 -0.01 0.43 0.11 -0.04 1.21 1.70 2xafB1 ILE 409 HG23 0.17 -0.04 0.00 -0.04 0.93 1.02 2xafB1 ILE 409 HD13 0.08 -0.04 -0.10 -0.04 0.88 0.78 2xafB1 GLY 410 H -0.02 0.41 -0.70 -0.55 8.43 7.58 2xafB1 GLY 410 HA2 -0.02 0.14 0.26 -0.51 4.01 3.89 2xafB1 GLY 410 HA3 -0.01 0.08 0.25 -0.51 4.01 3.81 2xafB1 ASN 411 H -0.03 0.34 -0.44 -0.55 8.53 7.85 2xafB1 ASN 411 HA -0.05 0.24 0.77 -0.75 4.76 4.97 2xafB1 ASN 411 HB2 -0.06 0.23 0.06 -0.04 2.88 3.07 2xafB1 ASN 411 HB3 -0.04 0.02 -0.18 -0.04 2.79 2.55 2xafB1 ASN 411 HD21 -0.04 -0.09 0.04 -0.04 7.03 6.90 2xafB1 ASN 411 HD22 -0.04 0.04 0.02 -0.04 7.74 7.72 2xafB1 LYS 412 H -0.04 0.38 -0.25 -0.55 8.42 7.96 2xafB1 LYS 412 HA -0.16 0.06 0.65 -0.75 4.32 4.12 2xafB1 LYS 412 HB2 0.01 0.02 -0.08 -0.04 1.87 1.78 2xafB1 LYS 412 HB3 -0.12 -0.08 -0.05 -0.04 1.79 1.50 2xafB1 LYS 412 HG2 -0.26 0.06 -0.69 -0.04 1.46 0.53 2xafB1 LYS 412 HG3 -0.37 -0.04 -0.18 -0.04 1.46 0.83 2xafB1 LYS 412 HD2 -1.63 -0.10 -0.06 -0.04 1.69 -0.14 2xafB1 LYS 412 HD3 -0.58 0.11 0.17 -0.04 1.68 1.35 2xafB1 LYS 412 HE2 -1.39 -0.15 -0.10 -0.04 2.99 1.30 2xafB1 LYS 412 HE3 -1.03 0.08 -0.39 -0.04 2.99 1.61 2xafB1 SER 413 H -0.06 0.14 0.14 -0.55 8.46 8.14 2xafB1 SER 413 HA -0.00 0.20 0.45 -0.75 4.49 4.38 2xafB1 SER 413 HB2 -0.01 0.08 0.11 -0.04 3.95 4.10 2xafB1 SER 413 HB3 -0.03 0.10 0.14 -0.04 3.93 4.10 2xafB1 VAL 414 H 0.02 0.22 0.18 -0.55 8.24 8.11 2xafB1 VAL 414 HA 0.07 0.19 0.19 -0.75 4.13 3.83 2xafB1 VAL 414 HB 0.01 0.01 0.04 -0.04 2.12 2.14 2xafB1 VAL 414 HG13 0.09 0.05 -0.07 -0.04 0.97 0.99 2xafB1 VAL 414 HG23 0.02 0.02 0.12 -0.04 0.95 1.07 2xafB1 VAL 415 H 0.03 0.06 -0.97 -0.55 8.24 6.81 2xafB1 VAL 415 HA -0.07 0.18 0.98 -0.75 4.13 4.46 2xafB1 VAL 415 HB -0.03 0.05 -0.15 -0.04 2.12 1.94 2xafB1 VAL 415 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2xafB1 VAL 415 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 2xafB1 GLN 416 H 0.06 0.12 0.13 -0.55 8.47 8.24 2xafB1 GLN 416 HA 0.19 0.06 0.47 -0.75 4.36 4.33 2xafB1 GLN 416 HB2 0.06 0.02 0.16 -0.04 2.15 2.35 2xafB1 GLN 416 HB3 0.14 0.09 0.02 -0.04 2.02 2.22 2xafB1 GLN 416 HG2 0.01 0.06 0.10 -0.04 2.40 2.53 2xafB1 GLN 416 HG3 0.02 -0.08 0.12 -0.04 2.39 2.41 2xafB1 GLN 416 HE21 -0.16 0.24 0.03 -0.04 6.97 7.04 2xafB1 GLN 416 HE22 -0.13 -0.05 0.10 -0.04 7.69 7.56 2xafB1 VAL 417 H 0.22 0.37 -0.31 -0.55 8.24 7.97 2xafB1 VAL 417 HA 0.41 0.05 0.34 -0.75 4.13 4.18 2xafB1 VAL 417 HB 0.17 0.02 -0.29 -0.04 2.12 1.98 2xafB1 VAL 417 HG13 0.41 0.01 -0.24 -0.04 0.97 1.10 2xafB1 VAL 417 HG23 0.20 0.06 -0.24 -0.04 0.95 0.92 2xafB1 LYS 418 H 0.03 0.09 -0.17 -0.55 8.42 7.82 2xafB1 LYS 418 HA -0.09 0.03 0.35 -0.75 4.32 3.86 2xafB1 LYS 418 HB2 -0.12 0.04 0.23 -0.04 1.87 1.98 2xafB1 LYS 418 HB3 -0.23 -0.01 0.04 -0.04 1.79 1.54 2xafB1 LYS 418 HG2 -1.48 -0.02 0.11 -0.04 1.46 0.03 2xafB1 LYS 418 HG3 -0.48 0.24 0.31 -0.04 1.46 1.49 2xafB1 LYS 418 HD2 -0.52 -0.00 0.04 -0.04 1.69 1.17 2xafB1 LYS 418 HD3 -0.67 -0.00 0.06 -0.04 1.68 1.03 2xafB1 LYS 418 HE2 -0.18 -0.03 0.03 -0.04 2.99 2.76 2xafB1 LYS 418 HE3 -0.17 -0.01 0.03 -0.04 2.99 2.80 2xafB1 ASN 419 H 0.16 0.75 -0.14 -0.55 8.53 8.75 2xafB1 ASN 419 HA 0.11 0.02 0.40 -0.75 4.76 4.54 2xafB1 ASN 419 HB2 0.23 0.11 0.19 -0.04 2.88 3.37 2xafB1 ASN 419 HB3 0.14 -0.04 0.01 -0.04 2.79 2.85 2xafB1 ASN 419 HD21 0.03 -0.07 -0.12 -0.04 7.03 6.84 2xafB1 ASN 419 HD22 0.09 0.45 -0.26 -0.04 7.74 7.98 2xafB1 PHE 420 H 0.49 0.83 0.01 -0.55 8.34 9.11 2xafB1 PHE 420 HA 0.14 -0.07 0.49 -0.75 4.62 4.42 2xafB1 PHE 420 HB2 0.17 0.05 0.14 -0.04 3.15 3.47 2xafB1 PHE 420 HB3 0.09 0.32 0.22 -0.04 3.06 3.66 2xafB1 PHE 420 HD2 -1.68 0.04 -0.36 -0.04 7.28 5.24 2xafB1 PHE 420 HE2 -0.68 -0.02 -0.10 -0.04 7.38 6.54 2xafB1 PHE 420 HZ -0.22 0.05 -0.01 -0.04 7.32 7.10 2xafB1 PHE 421 H 0.60 0.60 -0.23 -0.55 8.34 8.76 2xafB1 PHE 421 HA 0.32 -0.06 0.26 -0.75 4.62 4.38 2xafB1 PHE 421 HB2 0.13 0.51 0.19 -0.04 3.15 3.94 2xafB1 PHE 421 HB3 0.14 -0.06 -0.05 -0.04 3.06 3.04 2xafB1 PHE 421 HD2 0.15 0.14 -0.09 -0.04 7.28 7.45 2xafB1 PHE 421 HE2 0.15 -0.00 -0.09 -0.04 7.38 7.40 2xafB1 PHE 421 HZ -0.03 0.06 -0.09 -0.04 7.32 7.23 2xafB1 VAL 422 H 0.20 0.51 -0.52 -0.55 8.24 7.88 2xafB1 VAL 422 HA 0.10 0.11 0.80 -0.75 4.13 4.38 2xafB1 VAL 422 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 2xafB1 VAL 422 HG13 0.03 -0.02 0.03 -0.04 0.97 0.97 2xafB1 VAL 422 HG23 0.09 0.02 0.06 -0.04 0.95 1.08 2xafB1 ASN 423 H -0.06 0.54 0.21 -0.55 8.53 8.68 2xafB1 ASN 423 HA -0.23 0.04 0.44 -0.75 4.76 4.25 2xafB1 ASN 423 HB2 -0.82 -0.02 0.19 -0.04 2.88 2.19 2xafB1 ASN 423 HB3 -0.67 -0.04 0.06 -0.04 2.79 2.11 2xafB1 ASN 423 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 2xafB1 ASN 423 HD22 -0.14 -0.01 0.03 -0.04 7.74 7.58 2xafB1 TYR 424 H -0.28 0.64 0.03 -0.55 8.29 8.14 2xafB1 TYR 424 HA -0.46 0.08 0.42 -0.75 4.56 3.84 2xafB1 TYR 424 HB2 -0.84 0.12 -0.04 -0.04 3.06 2.25 2xafB1 TYR 424 HB3 -1.05 -0.04 -0.02 -0.04 2.98 1.83 2xafB1 TYR 424 HD2 -1.24 0.02 0.03 -0.04 7.15 5.92 2xafB1 TYR 424 HE2 -0.56 0.00 -0.00 -0.04 6.85 6.25 2xafB1 ARG 425 H -0.01 0.27 -0.44 -0.55 8.46 7.72 2xafB1 ARG 425 HA 0.08 -0.14 0.42 -0.75 4.34 3.95 2xafB1 ARG 425 HB2 0.10 0.48 0.26 -0.04 1.90 2.71 2xafB1 ARG 425 HB3 0.00 0.27 0.02 -0.04 1.80 2.05 2xafB1 ARG 425 HG2 0.02 -0.00 -0.36 -0.04 1.67 1.29 2xafB1 ARG 425 HG3 0.07 -0.14 -0.03 -0.04 1.67 1.54 2xafB1 ARG 425 HD2 0.07 0.03 0.05 -0.04 3.22 3.33 2xafB1 ARG 425 HD3 0.02 0.09 0.05 -0.04 3.22 3.34 2xafB1 ARG 426 H -0.08 0.32 -0.36 -0.55 8.46 7.80 2xafB1 ARG 426 HA -0.05 0.01 0.42 -0.75 4.34 3.96 2xafB1 ARG 426 HB2 -0.19 -0.04 0.19 -0.04 1.90 1.82 2xafB1 ARG 426 HB3 -0.11 -0.04 0.09 -0.04 1.80 1.70 2xafB1 ARG 426 HG2 -0.11 0.04 0.15 -0.04 1.67 1.70 2xafB1 ARG 426 HG3 -0.18 0.05 0.17 -0.04 1.67 1.67 2xafB1 ARG 426 HD2 -0.08 -0.02 0.06 -0.04 3.22 3.14 2xafB1 ARG 426 HD3 -0.08 -0.03 0.05 -0.04 3.22 3.12 2xafB1 ARG 427 H -0.19 0.33 -0.03 -0.55 8.46 8.03 2xafB1 ARG 427 HA -0.01 0.14 0.30 -0.75 4.34 4.01 2xafB1 ARG 427 HB2 -0.30 0.01 0.05 -0.04 1.90 1.62 2xafB1 ARG 427 HB3 -0.06 0.00 0.14 -0.04 1.80 1.84 2xafB1 ARG 427 HG2 -0.07 0.03 -0.03 -0.04 1.67 1.55 2xafB1 ARG 427 HG3 -0.12 -0.13 -0.02 -0.04 1.67 1.35 2xafB1 ARG 427 HD2 -0.12 -0.00 0.02 -0.04 3.22 3.07 2xafB1 ARG 427 HD3 -0.11 0.00 0.01 -0.04 3.22 3.09 2xafB1 PHE 428 H 0.06 0.45 -0.06 -0.55 8.34 8.24 2xafB1 PHE 428 HA -0.01 0.23 0.87 -0.75 4.62 4.95 2xafB1 PHE 428 HB2 0.01 0.01 -0.08 -0.04 3.15 3.05 2xafB1 PHE 428 HB3 -0.00 -0.02 0.10 -0.04 3.06 3.10 2xafB1 PHE 428 HD2 -0.01 0.14 -0.01 -0.04 7.28 7.36 2xafB1 PHE 428 HE2 -0.25 -0.01 -0.04 -0.04 7.38 7.04 2xafB1 PHE 428 HZ -0.22 -0.03 -0.05 -0.04 7.32 6.98 2xafB1 ASN 429 H 0.10 0.29 -0.04 -0.55 8.53 8.33 2xafB1 ASN 429 HA 0.07 0.14 0.39 -0.75 4.76 4.60 2xafB1 ASN 429 HB2 0.07 0.11 0.09 -0.04 2.88 3.11 2xafB1 ASN 429 HB3 0.06 -0.13 0.25 -0.04 2.79 2.92 2xafB1 ASN 429 HD21 0.04 0.03 0.04 -0.04 7.03 7.10 2xafB1 ASN 429 HD22 0.04 -0.02 0.11 -0.04 7.74 7.83 2xafB1 ILE 430 H 0.12 0.22 -0.23 -0.55 8.25 7.81 2xafB1 ILE 430 HA 0.09 0.09 0.18 -0.75 4.18 3.79 2xafB1 ILE 430 HB 0.14 0.04 0.04 -0.04 1.89 2.07 2xafB1 ILE 430 HG12 0.19 0.05 -0.11 -0.04 1.49 1.58 2xafB1 ILE 430 HG13 0.15 -0.01 -0.08 -0.04 1.21 1.23 2xafB1 ILE 430 HG23 0.06 0.01 0.02 -0.04 0.93 0.97 2xafB1 ILE 430 HD13 0.13 0.04 -0.14 -0.04 0.88 0.86 2xafB1 ASP 431 H 0.09 0.05 -0.51 -0.55 8.40 7.48 2xafB1 ASP 431 HA 0.10 0.07 0.49 -0.75 4.63 4.53 2xafB1 ASP 431 HB2 0.06 -0.05 0.07 -0.04 2.71 2.76 2xafB1 ASP 431 HB3 0.06 0.04 -0.00 -0.04 2.70 2.75 2xafB1 GLU 432 H 0.06 0.17 0.05 -0.55 8.60 8.33 2xafB1 GLU 432 HA 0.06 -0.00 0.35 -0.75 4.29 3.94 2xafB1 GLU 432 HB2 0.05 0.13 0.24 -0.04 2.09 2.47 2xafB1 GLU 432 HB3 0.04 0.03 -0.04 -0.04 1.99 1.99 2xafB1 GLU 432 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 2xafB1 GLU 432 HG3 0.04 -0.05 0.07 -0.04 2.34 2.36 2xafB1 VAL 433 H 0.07 0.44 -0.14 -0.55 8.24 8.06 2xafB1 VAL 433 HA 0.06 0.02 0.29 -0.75 4.13 3.74 2xafB1 VAL 433 HB 0.06 0.01 0.09 -0.04 2.12 2.24 2xafB1 VAL 433 HG13 0.02 0.00 -0.14 -0.04 0.97 0.82 2xafB1 VAL 433 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 2xafB1 LEU 434 H 0.11 0.59 -0.23 -0.55 8.37 8.30 2xafB1 LEU 434 HA 0.19 0.01 0.36 -0.75 4.35 4.16 2xafB1 LEU 434 HB2 0.15 0.26 0.27 -0.04 1.64 2.28 2xafB1 LEU 434 HB3 0.17 -0.08 0.01 -0.04 1.64 1.70 2xafB1 LEU 434 HG 0.14 -0.06 0.04 -0.04 1.64 1.72 2xafB1 LEU 434 HD13 0.32 -0.01 -0.00 -0.04 0.93 1.20 2xafB1 LEU 434 HD23 0.06 0.10 0.06 -0.04 0.89 1.07 2xafB1 GLN 435 H 0.11 0.62 0.04 -0.55 8.47 8.70 2xafB1 GLN 435 HA 0.11 -0.01 0.45 -0.75 4.36 4.16 2xafB1 GLN 435 HB2 0.06 -0.05 0.09 -0.04 2.15 2.20 2xafB1 GLN 435 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2xafB1 GLN 435 HG2 0.06 0.26 0.12 -0.04 2.40 2.80 2xafB1 GLN 435 HG3 0.04 -0.04 -0.18 -0.04 2.39 2.17 2xafB1 GLN 435 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.90 2xafB1 GLN 435 HE22 0.04 0.04 -0.00 -0.04 7.69 7.72 2xafB1 GLU 436 H 0.10 0.68 -0.17 -0.55 8.60 8.66 2xafB1 GLU 436 HA 0.04 -0.02 0.58 -0.75 4.29 4.13 2xafB1 GLU 436 HB2 0.08 0.22 0.15 -0.04 2.09 2.49 2xafB1 GLU 436 HB3 0.06 -0.03 0.04 -0.04 1.99 2.01 2xafB1 GLU 436 HG2 0.04 -0.07 0.01 -0.04 2.34 2.27 2xafB1 GLU 436 HG3 0.04 -0.00 -0.05 -0.04 2.34 2.30 2xafB1 TRP 437 H 0.28 0.36 -0.15 -0.55 7.97 7.92 2xafB1 TRP 437 HA -0.01 0.13 0.67 -0.75 4.62 4.65 2xafB1 TRP 437 HB2 0.01 0.10 0.14 -0.04 3.23 3.43 2xafB1 TRP 437 HB3 0.01 0.09 0.18 -0.04 3.23 3.48 2xafB1 TRP 437 HD1 -0.05 0.21 -0.02 -0.04 7.22 7.32 2xafB1 TRP 437 HE1 -0.10 0.05 -0.21 -0.04 10.20 9.91 2xafB1 TRP 437 HE3 0.00 0.10 -0.12 -0.04 7.59 7.53 2xafB1 TRP 437 HZ2 -0.04 -0.01 -0.06 -0.04 7.44 7.29 2xafB1 TRP 437 HZ3 -0.02 -0.04 -0.04 -0.04 7.13 6.99 2xafB1 TRP 437 HH2 -0.03 -0.06 -0.01 -0.04 7.19 7.05 2xafB1 GLU 438 H 0.15 0.35 -0.11 -0.55 8.60 8.45 2xafB1 GLU 438 HA -0.49 0.05 0.60 -0.75 4.29 3.69 2xafB1 GLU 438 HB2 0.05 0.13 0.22 -0.04 2.09 2.45 2xafB1 GLU 438 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.88 2xafB1 GLU 438 HG2 0.02 -0.05 0.05 -0.04 2.34 2.31 2xafB1 GLU 438 HG3 0.23 0.00 0.02 -0.04 2.34 2.55 2xafB1 ALA 439 H -0.07 0.32 -0.27 -0.55 8.40 7.83 2xafB1 ALA 439 HA -0.10 -0.00 0.48 -0.75 4.34 3.97 2xafB1 ALA 439 HB3 -0.05 0.03 0.12 -0.04 1.41 1.48 2xafB1 GLU 440 H -0.37 0.35 -0.96 -0.55 8.60 7.08 2xafB1 GLU 440 HA -0.18 0.14 0.68 -0.75 4.29 4.17 2xafB1 GLU 440 HB2 -0.37 0.18 0.08 -0.04 2.09 1.94 2xafB1 GLU 440 HB3 -0.19 -0.07 0.06 -0.04 1.99 1.74 2xafB1 GLU 440 HG2 -0.10 0.01 -0.14 -0.04 2.34 2.07 2xafB1 GLU 440 HG3 -0.11 0.07 -0.22 -0.04 2.34 2.04