============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 22 0.840 20.041 14.710 -30.662 -99.200 -91.000 TRP 31 1.040 14.064 22.671 -39.544 -99.200 -91.000 TRP6 31 1.020 15.619 20.988 -38.961 -99.200 -91.000 PHE 33 1.000 5.766 16.799 -43.363 -99.200 -91.000 PHE 46 1.000 5.291 11.752 -51.210 -99.200 -91.000 TRP 49 1.040 17.799 12.789 -49.852 -99.200 -91.000 TRP6 49 1.020 18.211 14.611 -48.420 -99.200 -91.000 TRP 54 1.040 23.187 18.062 -46.316 -99.200 -91.000 TRP6 54 1.020 22.182 16.443 -44.921 -99.200 -91.000 PHE 56 1.000 14.330 20.293 -49.623 -99.200 -91.000 TRP 68 1.040 3.558 21.838 -43.444 -99.200 -91.000 TRP6 68 1.020 4.571 21.013 -41.461 -99.200 -91.000 TYR 79 0.840 5.364 25.012 -53.515 -99.200 -91.000 TYR 88 0.840 7.968 34.618 -42.722 -99.200 -91.000 TYR 89 0.840 12.313 26.963 -42.480 -99.200 -91.000 TYR 90 0.840 14.391 31.663 -49.021 -99.200 -91.000 HIS 96 0.900 20.830 29.418 -51.853 -99.200 -91.000 TYR 103 0.840 7.352 23.213 -58.264 -99.200 -91.000 TYR 105 0.840 12.254 25.678 -51.778 -99.200 -91.000 PHE 107 1.000 16.690 19.979 -45.486 -99.200 -91.000 TYR 117 0.840 22.146 8.557 -40.091 -99.200 -91.000 HIS 123 0.900 22.455 11.555 -51.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnyB1 VAL 308 HA 0.00 0.05 0.07 -0.75 4.13 3.50 2nnyB1 VAL 308 HB 0.00 0.01 0.03 -0.04 2.12 2.11 2nnyB1 VAL 308 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 2nnyB1 VAL 308 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2nnyB1 ARG 309 H 0.00 0.27 0.11 -0.55 8.46 8.29 2nnyB1 ARG 309 HA 0.00 0.13 0.59 -0.75 4.34 4.31 2nnyB1 ARG 309 HB2 0.00 0.02 0.09 -0.04 1.90 1.98 2nnyB1 ARG 309 HB3 0.00 0.03 0.14 -0.04 1.80 1.93 2nnyB1 ARG 309 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 2nnyB1 ARG 309 HG3 0.00 0.00 -0.39 -0.04 1.67 1.24 2nnyB1 ARG 309 HD2 0.00 -0.02 0.15 -0.04 3.22 3.32 2nnyB1 ARG 309 HD3 0.00 0.01 0.03 -0.04 3.22 3.23 2nnyB1 ASP 310 H 0.00 0.18 -0.08 -0.55 8.40 7.96 2nnyB1 ASP 310 HA 0.00 0.06 0.39 -0.75 4.63 4.33 2nnyB1 ASP 310 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 2nnyB1 ASP 310 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 2nnyB1 ARG 311 H 0.00 0.68 -1.57 -0.55 8.46 7.02 2nnyB1 ARG 311 HA 0.00 0.15 0.63 -0.75 4.34 4.36 2nnyB1 ARG 311 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 2nnyB1 ARG 311 HB3 0.00 0.41 -0.06 -0.04 1.80 2.11 2nnyB1 ARG 311 HG2 0.00 -0.07 0.17 -0.04 1.67 1.73 2nnyB1 ARG 311 HG3 0.00 -0.02 0.05 -0.04 1.67 1.67 2nnyB1 ARG 311 HD2 0.00 0.05 0.01 -0.04 3.22 3.25 2nnyB1 ARG 311 HD3 0.00 0.02 -0.51 -0.04 3.22 2.69 2nnyB1 ALA 312 H 0.00 0.09 -0.34 -0.55 8.40 7.61 2nnyB1 ALA 312 HA 0.00 0.08 0.51 -0.75 4.34 4.18 2nnyB1 ALA 312 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2nnyB1 ASP 313 H 0.00 0.66 -0.78 -0.55 8.40 7.74 2nnyB1 ASP 313 HA 0.01 0.12 0.83 -0.75 4.63 4.83 2nnyB1 ASP 313 HB2 0.00 0.00 0.02 -0.04 2.71 2.69 2nnyB1 ASP 313 HB3 0.00 0.02 -0.02 -0.04 2.70 2.67 2nnyB1 LEU 314 H 0.01 0.17 0.04 -0.55 8.37 8.04 2nnyB1 LEU 314 HA 0.01 0.23 0.87 -0.75 4.35 4.70 2nnyB1 LEU 314 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 2nnyB1 LEU 314 HB3 0.01 -0.20 0.09 -0.04 1.64 1.49 2nnyB1 LEU 314 HG 0.01 0.02 -0.00 -0.04 1.64 1.62 2nnyB1 LEU 314 HD13 0.01 0.05 -0.33 -0.04 0.93 0.62 2nnyB1 LEU 314 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2nnyB1 ASN 315 H 0.01 0.13 0.06 -0.55 8.53 8.18 2nnyB1 ASN 315 HA 0.02 0.14 0.58 -0.75 4.76 4.75 2nnyB1 ASN 315 HB2 0.01 -0.03 0.07 -0.04 2.88 2.89 2nnyB1 ASN 315 HB3 0.02 0.06 0.24 -0.04 2.79 3.07 2nnyB1 ASN 315 HD21 0.03 -0.02 0.00 -0.04 7.03 7.00 2nnyB1 ASN 315 HD22 0.03 0.01 0.06 -0.04 7.74 7.80 2nnyB1 LYS 316 H 0.01 0.04 -0.01 -0.55 8.42 7.90 2nnyB1 LYS 316 HA 0.01 0.12 0.36 -0.75 4.32 4.06 2nnyB1 LYS 316 HB2 0.01 -0.08 0.20 -0.04 1.87 1.95 2nnyB1 LYS 316 HB3 0.01 -0.01 0.13 -0.04 1.79 1.87 2nnyB1 LYS 316 HG2 0.01 0.00 -0.07 -0.04 1.46 1.36 2nnyB1 LYS 316 HG3 0.01 0.04 -0.30 -0.04 1.46 1.18 2nnyB1 LYS 316 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2nnyB1 LYS 316 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2nnyB1 LYS 316 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 2nnyB1 LYS 316 HE3 0.01 0.05 -0.14 -0.04 2.99 2.86 2nnyB1 ASP 317 H 0.01 0.10 0.09 -0.55 8.40 8.05 2nnyB1 ASP 317 HA 0.01 0.23 0.80 -0.75 4.63 4.91 2nnyB1 ASP 317 HB2 0.01 -0.01 0.22 -0.04 2.71 2.88 2nnyB1 ASP 317 HB3 0.01 -0.03 0.14 -0.04 2.70 2.78 2nnyB1 LYS 318 H 0.00 0.63 0.05 -0.55 8.42 8.55 2nnyB1 LYS 318 HA 0.01 0.10 0.67 -0.75 4.32 4.34 2nnyB1 LYS 318 HB2 0.01 0.02 -0.12 -0.04 1.87 1.73 2nnyB1 LYS 318 HB3 0.01 0.05 -0.02 -0.04 1.79 1.78 2nnyB1 LYS 318 HG2 0.01 -0.09 -0.49 -0.04 1.46 0.84 2nnyB1 LYS 318 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.29 2nnyB1 LYS 318 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2nnyB1 LYS 318 HD3 0.01 0.12 0.14 -0.04 1.68 1.91 2nnyB1 LYS 318 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 2nnyB1 LYS 318 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2nnyB1 PRO 319 HA -0.02 0.29 0.45 -0.51 4.44 4.65 2nnyB1 PRO 319 HB2 -0.02 -0.09 -0.16 -0.04 2.28 1.97 2nnyB1 PRO 319 HB3 -0.04 0.16 -0.11 -0.04 2.02 2.00 2nnyB1 PRO 319 HG2 -0.01 -0.05 -0.01 -0.04 2.03 1.92 2nnyB1 PRO 319 HG3 -0.02 0.06 -0.04 -0.04 2.03 2.00 2nnyB1 PRO 319 HD2 0.00 0.07 0.14 -0.04 3.68 3.84 2nnyB1 PRO 319 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 2nnyB1 VAL 320 H -0.03 0.68 0.36 -0.55 8.24 8.70 2nnyB1 VAL 320 HA -0.04 0.10 0.49 -0.75 4.13 3.93 2nnyB1 VAL 320 HB -0.12 -0.07 0.12 -0.04 2.12 2.01 2nnyB1 VAL 320 HG13 -0.32 -0.02 0.02 -0.04 0.97 0.62 2nnyB1 VAL 320 HG23 -0.04 0.06 0.13 -0.04 0.95 1.06 2nnyB1 ILE 321 H -0.04 0.05 -0.37 -0.55 8.25 7.33 2nnyB1 ILE 321 HA -0.04 0.24 0.72 -0.75 4.18 4.35 2nnyB1 ILE 321 HB -0.02 -0.04 -0.04 -0.04 1.89 1.75 2nnyB1 ILE 321 HG12 -0.09 0.14 -0.05 -0.04 1.49 1.45 2nnyB1 ILE 321 HG13 -0.22 -0.06 -0.58 -0.04 1.21 0.31 2nnyB1 ILE 321 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2nnyB1 ILE 321 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.69 2nnyB1 PRO 322 HA -0.03 0.05 0.51 -0.51 4.44 4.46 2nnyB1 PRO 322 HB2 -0.00 -0.20 0.05 -0.04 2.28 2.08 2nnyB1 PRO 322 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2nnyB1 PRO 322 HG2 0.00 0.06 0.00 -0.04 2.03 2.05 2nnyB1 PRO 322 HG3 -0.01 0.14 -0.04 -0.04 2.03 2.08 2nnyB1 PRO 322 HD2 -0.01 0.05 0.06 -0.04 3.68 3.75 2nnyB1 PRO 322 HD3 -0.02 0.39 -0.37 -0.04 3.65 3.61 2nnyB1 ALA 323 H -0.03 0.17 0.18 -0.55 8.40 8.18 2nnyB1 ALA 323 HA -0.11 0.14 0.37 -0.75 4.34 3.98 2nnyB1 ALA 323 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 2nnyB1 ALA 324 H 0.01 0.10 -0.10 -0.55 8.40 7.86 2nnyB1 ALA 324 HA 0.01 0.09 0.37 -0.75 4.34 4.06 2nnyB1 ALA 324 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 2nnyB1 ALA 325 H 0.01 0.09 -0.25 -0.55 8.40 7.70 2nnyB1 ALA 325 HA 0.03 0.07 0.42 -0.75 4.34 4.12 2nnyB1 ALA 325 HB3 0.02 0.05 0.03 -0.04 1.41 1.46 2nnyB1 LEU 326 H 0.00 0.48 -0.22 -0.55 8.37 8.09 2nnyB1 LEU 326 HA 0.13 0.09 0.38 -0.75 4.35 4.19 2nnyB1 LEU 326 HB2 -0.00 0.04 0.00 -0.04 1.64 1.64 2nnyB1 LEU 326 HB3 -0.08 0.05 0.11 -0.04 1.64 1.68 2nnyB1 LEU 326 HG -0.09 -0.03 -0.28 -0.04 1.64 1.20 2nnyB1 LEU 326 HD13 0.20 0.00 -0.01 -0.04 0.93 1.08 2nnyB1 LEU 326 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.59 2nnyB1 ALA 327 H -0.02 0.51 -0.24 -0.55 8.40 8.10 2nnyB1 ALA 327 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 2nnyB1 ALA 327 HB3 -0.02 0.06 0.04 -0.04 1.41 1.44 2nnyB1 GLY 328 H 0.04 0.46 -0.14 -0.55 8.43 8.24 2nnyB1 GLY 328 HA2 0.03 -0.00 0.44 -0.51 4.01 3.96 2nnyB1 GLY 328 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 2nnyB1 TYR 329 H 0.17 0.66 -0.14 -0.55 8.29 8.42 2nnyB1 TYR 329 HA 0.02 0.00 0.41 -0.75 4.56 4.24 2nnyB1 TYR 329 HB2 0.02 -0.06 0.09 -0.04 3.06 3.08 2nnyB1 TYR 329 HB3 0.02 0.10 0.17 -0.04 2.98 3.23 2nnyB1 TYR 329 HD2 0.03 -0.03 0.03 -0.04 7.15 7.14 2nnyB1 TYR 329 HE2 0.03 0.05 0.02 -0.04 6.85 6.91 2nnyB1 THR 330 H 0.01 0.31 -0.29 -0.55 8.28 7.76 2nnyB1 THR 330 HA -0.32 0.18 0.86 -0.75 4.39 4.35 2nnyB1 THR 330 HB -0.03 -0.05 0.01 -0.04 4.32 4.20 2nnyB1 THR 330 HG23 -0.13 -0.02 -0.06 -0.04 1.22 0.98 2nnyB1 GLY 331 H -0.01 0.32 -0.17 -0.55 8.43 8.02 2nnyB1 GLY 331 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 2nnyB1 GLY 331 HA3 -0.02 0.01 0.42 -0.51 4.01 3.91 2nnyB1 SER 332 H 0.01 0.27 -0.02 -0.55 8.46 8.17 2nnyB1 SER 332 HA 0.03 0.20 0.66 -0.75 4.49 4.63 2nnyB1 SER 332 HB2 0.09 -0.05 0.09 -0.04 3.95 4.03 2nnyB1 SER 332 HB3 0.06 0.03 -0.06 -0.04 3.93 3.91 2nnyB1 GLY 333 H 0.01 0.02 -0.32 -0.55 8.43 7.60 2nnyB1 GLY 333 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2nnyB1 GLY 333 HA3 0.02 0.16 0.60 -0.51 4.01 4.28 2nnyB1 PRO 334 HA 0.01 -0.04 0.34 -0.51 4.44 4.25 2nnyB1 PRO 334 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 2nnyB1 PRO 334 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2nnyB1 PRO 334 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 2nnyB1 PRO 334 HG3 -0.00 0.02 0.07 -0.04 2.03 2.09 2nnyB1 PRO 334 HD2 0.02 0.15 0.15 -0.04 3.68 3.96 2nnyB1 PRO 334 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 2nnyB1 ILE 335 H 0.03 0.06 0.10 -0.55 8.25 7.88 2nnyB1 ILE 335 HA -0.01 0.02 0.34 -0.75 4.18 3.78 2nnyB1 ILE 335 HB 0.06 -0.01 0.04 -0.04 1.89 1.93 2nnyB1 ILE 335 HG12 0.18 0.12 -0.27 -0.04 1.49 1.48 2nnyB1 ILE 335 HG13 0.02 -0.05 -0.09 -0.04 1.21 1.05 2nnyB1 ILE 335 HG23 0.13 0.00 -0.04 -0.04 0.93 0.99 2nnyB1 ILE 335 HD13 0.31 -0.02 -0.08 -0.04 0.88 1.04 2nnyB1 GLN 336 H -0.13 0.06 0.16 -0.55 8.47 8.01 2nnyB1 GLN 336 HA 0.21 0.26 0.76 -0.75 4.36 4.83 2nnyB1 GLN 336 HB2 -0.29 -0.10 0.06 -0.04 2.15 1.78 2nnyB1 GLN 336 HB3 0.21 -0.11 0.09 -0.04 2.02 2.16 2nnyB1 GLN 336 HG2 0.16 0.02 -0.04 -0.04 2.40 2.50 2nnyB1 GLN 336 HG3 0.05 0.28 -0.10 -0.04 2.39 2.58 2nnyB1 GLN 336 HE21 0.20 -0.02 0.01 -0.04 6.97 7.12 2nnyB1 GLN 336 HE22 0.10 0.27 -0.04 -0.04 7.69 7.97 2nnyB1 LEU 337 H 0.23 0.24 0.11 -0.55 8.37 8.41 2nnyB1 LEU 337 HA -1.00 0.11 0.32 -0.75 4.35 3.03 2nnyB1 LEU 337 HB2 -0.09 0.08 0.09 -0.04 1.64 1.67 2nnyB1 LEU 337 HB3 0.15 0.01 0.06 -0.04 1.64 1.82 2nnyB1 LEU 337 HG -0.13 -0.02 -0.28 -0.04 1.64 1.17 2nnyB1 LEU 337 HD13 -1.45 -0.01 -0.01 -0.04 0.93 -0.58 2nnyB1 LEU 337 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.63 2nnyB1 TRP 338 H 0.34 0.17 -0.16 -0.55 7.97 7.77 2nnyB1 TRP 338 HA 0.09 0.09 0.35 -0.75 4.62 4.40 2nnyB1 TRP 338 HB2 0.16 0.05 0.01 -0.04 3.23 3.41 2nnyB1 TRP 338 HB3 -0.20 0.02 0.01 -0.04 3.23 3.01 2nnyB1 TRP 338 HD1 -0.10 -0.02 -0.03 -0.04 7.22 7.03 2nnyB1 TRP 338 HE1 -0.03 0.10 -0.05 -0.04 10.20 10.18 2nnyB1 TRP 338 HE3 -0.28 -0.04 -0.26 -0.04 7.59 6.97 2nnyB1 TRP 338 HZ2 -0.05 0.08 -0.08 -0.04 7.44 7.35 2nnyB1 TRP 338 HZ3 -0.26 0.02 -0.11 -0.04 7.13 6.73 2nnyB1 TRP 338 HH2 -0.09 0.07 -0.10 -0.04 7.19 7.03 2nnyB1 GLN 339 H -0.80 0.17 -0.40 -0.55 8.47 6.90 2nnyB1 GLN 339 HA -0.76 0.13 0.48 -0.75 4.36 3.45 2nnyB1 GLN 339 HB2 -0.48 0.09 0.11 -0.04 2.15 1.84 2nnyB1 GLN 339 HB3 -0.44 0.00 0.03 -0.04 2.02 1.57 2nnyB1 GLN 339 HG2 -1.59 0.07 -0.05 -0.04 2.40 0.79 2nnyB1 GLN 339 HG3 -2.38 -0.08 -0.04 -0.04 2.39 -0.16 2nnyB1 GLN 339 HE21 -0.12 0.06 -0.09 -0.04 6.97 6.78 2nnyB1 GLN 339 HE22 -0.28 0.04 -0.12 -0.04 7.69 7.29 2nnyB1 PHE 340 H -0.13 0.39 -0.20 -0.55 8.34 7.84 2nnyB1 PHE 340 HA -0.08 -0.02 0.37 -0.75 4.62 4.13 2nnyB1 PHE 340 HB2 -0.14 0.04 -0.00 -0.04 3.15 3.01 2nnyB1 PHE 340 HB3 -0.64 0.18 0.16 -0.04 3.06 2.72 2nnyB1 PHE 340 HD2 -0.13 -0.01 -0.08 -0.04 7.28 7.01 2nnyB1 PHE 340 HE2 0.10 0.03 -0.08 -0.04 7.38 7.39 2nnyB1 PHE 340 HZ 0.14 -0.01 -0.23 -0.04 7.32 7.18 2nnyB1 LEU 341 H -0.10 0.48 -0.14 -0.55 8.37 8.07 2nnyB1 LEU 341 HA -0.35 0.02 0.35 -0.75 4.35 3.62 2nnyB1 LEU 341 HB2 -0.06 0.08 -0.01 -0.04 1.64 1.61 2nnyB1 LEU 341 HB3 -0.35 -0.01 -0.06 -0.04 1.64 1.17 2nnyB1 LEU 341 HG -0.08 0.16 -0.01 -0.04 1.64 1.66 2nnyB1 LEU 341 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2nnyB1 LEU 341 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 2nnyB1 LEU 342 H -0.10 0.26 -0.56 -0.55 8.37 7.42 2nnyB1 LEU 342 HA -0.04 0.01 0.34 -0.75 4.35 3.91 2nnyB1 LEU 342 HB2 -0.08 0.11 0.13 -0.04 1.64 1.76 2nnyB1 LEU 342 HB3 -0.13 0.13 0.12 -0.04 1.64 1.73 2nnyB1 LEU 342 HG 0.03 0.03 -0.16 -0.04 1.64 1.49 2nnyB1 LEU 342 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.96 2nnyB1 LEU 342 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2nnyB1 GLU 343 H -0.18 0.44 -0.13 -0.55 8.60 8.18 2nnyB1 GLU 343 HA -0.08 0.16 0.36 -0.75 4.29 3.98 2nnyB1 GLU 343 HB2 -0.10 -0.13 0.23 -0.04 2.09 2.06 2nnyB1 GLU 343 HB3 -0.22 0.17 0.23 -0.04 1.99 2.13 2nnyB1 GLU 343 HG2 -0.15 0.06 -0.27 -0.04 2.34 1.94 2nnyB1 GLU 343 HG3 -0.07 -0.02 -0.11 -0.04 2.34 2.10 2nnyB1 LEU 344 H -0.36 0.38 -0.15 -0.55 8.37 7.69 2nnyB1 LEU 344 HA -0.12 -0.01 0.31 -0.75 4.35 3.78 2nnyB1 LEU 344 HB2 -0.21 0.07 -0.01 -0.04 1.64 1.45 2nnyB1 LEU 344 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 2nnyB1 LEU 344 HG -0.83 0.15 0.01 -0.04 1.64 0.92 2nnyB1 LEU 344 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 2nnyB1 LEU 344 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 2nnyB1 LEU 345 H -0.22 0.45 -0.44 -0.55 8.37 7.62 2nnyB1 LEU 345 HA -0.30 0.07 0.37 -0.75 4.35 3.74 2nnyB1 LEU 345 HB2 -0.34 0.14 0.07 -0.04 1.64 1.48 2nnyB1 LEU 345 HB3 -1.15 -0.09 -0.03 -0.04 1.64 0.32 2nnyB1 LEU 345 HG -0.45 0.11 -0.07 -0.04 1.64 1.19 2nnyB1 LEU 345 HD13 -1.05 -0.04 -0.18 -0.04 0.93 -0.37 2nnyB1 LEU 345 HD23 -0.65 -0.01 -0.27 -0.04 0.89 -0.08 2nnyB1 THR 346 H -0.03 0.48 -0.32 -0.55 8.28 7.86 2nnyB1 THR 346 HA 0.16 0.20 0.78 -0.75 4.39 4.78 2nnyB1 THR 346 HB -0.00 -0.10 0.22 -0.04 4.32 4.40 2nnyB1 THR 346 HG23 0.18 0.05 -0.11 -0.04 1.22 1.30 2nnyB1 ASP 347 H -0.03 0.42 -0.58 -0.55 8.40 7.66 2nnyB1 ASP 347 HA -0.01 0.14 0.83 -0.75 4.63 4.84 2nnyB1 ASP 347 HB2 -0.03 0.07 -0.14 -0.04 2.71 2.57 2nnyB1 ASP 347 HB3 -0.05 0.08 0.13 -0.04 2.70 2.82 2nnyB1 LYS 348 H -0.00 0.26 0.03 -0.55 8.42 8.16 2nnyB1 LYS 348 HA -0.01 0.09 0.35 -0.75 4.32 3.99 2nnyB1 LYS 348 HB2 0.01 0.13 0.15 -0.04 1.87 2.11 2nnyB1 LYS 348 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.79 2nnyB1 LYS 348 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 2nnyB1 LYS 348 HG3 -0.01 -0.02 -0.22 -0.04 1.46 1.17 2nnyB1 LYS 348 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2nnyB1 LYS 348 HD3 -0.00 -0.04 0.14 -0.04 1.68 1.74 2nnyB1 LYS 348 HE2 0.02 0.04 0.11 -0.04 2.99 3.11 2nnyB1 LYS 348 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 2nnyB1 SER 349 H -0.01 0.07 -0.28 -0.55 8.46 7.70 2nnyB1 SER 349 HA -0.02 0.11 0.42 -0.75 4.49 4.25 2nnyB1 SER 349 HB2 0.02 0.01 0.11 -0.04 3.95 4.04 2nnyB1 SER 349 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 2nnyB1 SER 350 H -0.12 0.73 -0.27 -0.55 8.46 8.26 2nnyB1 SER 350 HA -0.51 0.11 0.90 -0.75 4.49 4.23 2nnyB1 SER 350 HB2 -0.21 0.42 0.17 -0.04 3.95 4.28 2nnyB1 SER 350 HB3 -0.50 -0.15 0.18 -0.04 3.93 3.42 2nnyB1 GLN 351 H -0.18 0.40 -0.08 -0.55 8.47 8.07 2nnyB1 GLN 351 HA -0.22 0.29 0.41 -0.75 4.36 4.09 2nnyB1 GLN 351 HB2 -0.08 0.01 0.07 -0.04 2.15 2.12 2nnyB1 GLN 351 HB3 -0.06 -0.03 0.19 -0.04 2.02 2.08 2nnyB1 GLN 351 HG2 -0.06 0.01 0.06 -0.04 2.40 2.37 2nnyB1 GLN 351 HG3 -0.05 0.36 0.23 -0.04 2.39 2.89 2nnyB1 GLN 351 HE21 0.09 -0.10 -0.01 -0.04 6.97 6.91 2nnyB1 GLN 351 HE22 0.07 0.07 -0.02 -0.04 7.69 7.76 2nnyB1 SER 352 H -0.46 0.07 -0.87 -0.55 8.46 6.66 2nnyB1 SER 352 HA -0.07 0.22 0.79 -0.75 4.49 4.68 2nnyB1 SER 352 HB2 0.04 -0.03 -0.00 -0.04 3.95 3.92 2nnyB1 SER 352 HB3 -0.03 0.02 -0.02 -0.04 3.93 3.86 2nnyB1 PHE 353 H -0.88 0.35 0.12 -0.55 8.34 7.38 2nnyB1 PHE 353 HA -0.01 0.22 0.95 -0.75 4.62 5.03 2nnyB1 PHE 353 HB2 -0.01 -0.08 0.08 -0.04 3.15 3.10 2nnyB1 PHE 353 HB3 -0.01 0.01 0.01 -0.04 3.06 3.03 2nnyB1 PHE 353 HD2 -0.00 -0.04 -0.12 -0.04 7.28 7.08 2nnyB1 PHE 353 HE2 -0.01 0.01 0.02 -0.04 7.38 7.35 2nnyB1 PHE 353 HZ -0.00 -0.00 0.02 -0.04 7.32 7.29 2nnyB1 ILE 354 H -0.36 0.45 0.13 -0.55 8.25 7.92 2nnyB1 ILE 354 HA 0.03 0.16 0.83 -0.75 4.18 4.45 2nnyB1 ILE 354 HB 0.17 -0.08 -0.13 -0.04 1.89 1.81 2nnyB1 ILE 354 HG12 -0.11 0.04 -0.21 -0.04 1.49 1.17 2nnyB1 ILE 354 HG13 0.11 0.10 -0.00 -0.04 1.21 1.38 2nnyB1 ILE 354 HG23 -0.10 0.01 -0.12 -0.04 0.93 0.67 2nnyB1 ILE 354 HD13 -0.09 -0.03 -0.11 -0.04 0.88 0.61 2nnyB1 SER 355 H -0.01 0.46 0.29 -0.55 8.46 8.65 2nnyB1 SER 355 HA -0.23 0.11 0.50 -0.75 4.49 4.11 2nnyB1 SER 355 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 2nnyB1 SER 355 HB3 -0.07 0.16 -0.03 -0.04 3.93 3.95 2nnyB1 TRP 356 H 0.12 0.19 0.16 -0.55 7.97 7.90 2nnyB1 TRP 356 HA 0.21 0.13 0.62 -0.75 4.62 4.82 2nnyB1 TRP 356 HB2 0.13 0.01 0.07 -0.04 3.23 3.40 2nnyB1 TRP 356 HB3 0.28 -0.05 0.03 -0.04 3.23 3.45 2nnyB1 TRP 356 HD1 0.10 0.02 0.03 -0.04 7.22 7.33 2nnyB1 TRP 356 HE1 0.01 0.18 -0.12 -0.04 10.20 10.23 2nnyB1 TRP 356 HE3 0.30 0.08 -0.26 -0.04 7.59 7.67 2nnyB1 TRP 356 HZ2 0.09 0.02 -0.15 -0.04 7.44 7.36 2nnyB1 TRP 356 HZ3 0.80 0.01 -0.08 -0.04 7.13 7.82 2nnyB1 TRP 356 HH2 0.61 -0.04 -0.08 -0.04 7.19 7.64 2nnyB1 THR 357 H 0.34 0.65 0.29 -0.55 8.28 9.01 2nnyB1 THR 357 HA 0.10 0.19 0.53 -0.75 4.39 4.46 2nnyB1 THR 357 HB 0.06 0.01 0.07 -0.04 4.32 4.42 2nnyB1 THR 357 HG23 0.10 0.02 -0.21 -0.04 1.22 1.09 2nnyB1 GLY 358 H 0.19 0.11 -0.28 -0.55 8.43 7.91 2nnyB1 GLY 358 HA2 -0.40 0.04 0.20 -0.51 4.01 3.34 2nnyB1 GLY 358 HA3 -0.10 0.12 0.64 -0.51 4.01 4.16 2nnyB1 ASP 359 H 0.10 0.11 -0.32 -0.55 8.40 7.74 2nnyB1 ASP 359 HA 0.03 0.17 0.85 -0.75 4.63 4.92 2nnyB1 ASP 359 HB2 0.03 0.08 -0.05 -0.04 2.71 2.73 2nnyB1 ASP 359 HB3 0.08 -0.02 0.06 -0.04 2.70 2.78 2nnyB1 GLY 360 H 0.03 0.21 0.03 -0.55 8.43 8.16 2nnyB1 GLY 360 HA2 -0.12 0.02 0.32 -0.51 4.01 3.72 2nnyB1 GLY 360 HA3 0.10 0.02 0.40 -0.51 4.01 4.02 2nnyB1 TRP 361 H 0.43 0.17 0.19 -0.55 7.97 8.21 2nnyB1 TRP 361 HA 0.35 0.20 0.78 -0.75 4.62 5.19 2nnyB1 TRP 361 HB2 0.34 0.17 0.20 -0.04 3.23 3.90 2nnyB1 TRP 361 HB3 0.73 -0.07 0.27 -0.04 3.23 4.12 2nnyB1 TRP 361 HD1 0.09 0.04 0.04 -0.04 7.22 7.35 2nnyB1 TRP 361 HE1 -0.00 -0.02 -0.00 -0.04 10.20 10.13 2nnyB1 TRP 361 HE3 0.53 0.02 -0.03 -0.04 7.59 8.07 2nnyB1 TRP 361 HZ2 -0.04 0.03 -0.19 -0.04 7.44 7.21 2nnyB1 TRP 361 HZ3 0.06 0.05 -0.13 -0.04 7.13 7.07 2nnyB1 TRP 361 HH2 -0.04 0.06 -0.31 -0.04 7.19 6.85 2nnyB1 GLU 362 H 0.36 0.52 -0.23 -0.55 8.60 8.70 2nnyB1 GLU 362 HA 0.28 0.14 0.83 -0.75 4.29 4.78 2nnyB1 GLU 362 HB2 0.18 0.05 0.14 -0.04 2.09 2.42 2nnyB1 GLU 362 HB3 0.19 -0.17 0.13 -0.04 1.99 2.09 2nnyB1 GLU 362 HG2 0.03 0.14 -0.05 -0.04 2.34 2.42 2nnyB1 GLU 362 HG3 0.06 -0.04 -0.09 -0.04 2.34 2.23 2nnyB1 PHE 363 H -0.07 0.63 0.46 -0.55 8.34 8.80 2nnyB1 PHE 363 HA 0.11 0.14 1.12 -0.75 4.62 5.25 2nnyB1 PHE 363 HB2 -0.22 0.02 -0.03 -0.04 3.15 2.89 2nnyB1 PHE 363 HB3 -0.21 0.00 -0.17 -0.04 3.06 2.63 2nnyB1 PHE 363 HD2 -0.11 0.10 -0.13 -0.04 7.28 7.09 2nnyB1 PHE 363 HE2 -0.49 -0.05 -0.21 -0.04 7.38 6.60 2nnyB1 PHE 363 HZ -0.26 -0.04 -0.16 -0.04 7.32 6.83 2nnyB1 LYS 364 H 0.15 0.62 0.33 -0.55 8.42 8.96 2nnyB1 LYS 364 HA 0.02 0.29 1.08 -0.75 4.32 4.95 2nnyB1 LYS 364 HB2 0.04 -0.01 -0.16 -0.04 1.87 1.70 2nnyB1 LYS 364 HB3 0.07 0.02 0.01 -0.04 1.79 1.85 2nnyB1 LYS 364 HG2 0.09 -0.09 -0.52 -0.04 1.46 0.90 2nnyB1 LYS 364 HG3 0.08 0.11 -0.16 -0.04 1.46 1.45 2nnyB1 LYS 364 HD2 0.04 -0.02 -0.12 -0.04 1.69 1.55 2nnyB1 LYS 364 HD3 0.05 -0.02 -0.14 -0.04 1.68 1.53 2nnyB1 LYS 364 HE2 0.04 0.10 -0.09 -0.04 2.99 3.00 2nnyB1 LYS 364 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 2nnyB1 LEU 365 H 0.16 0.68 0.24 -0.55 8.37 8.90 2nnyB1 LEU 365 HA 0.11 0.15 0.90 -0.75 4.35 4.75 2nnyB1 LEU 365 HB2 0.12 0.08 0.26 -0.04 1.64 2.06 2nnyB1 LEU 365 HB3 -0.09 -0.13 0.10 -0.04 1.64 1.48 2nnyB1 LEU 365 HG 0.14 0.02 -0.01 -0.04 1.64 1.75 2nnyB1 LEU 365 HD13 0.36 0.02 -0.24 -0.04 0.93 1.04 2nnyB1 LEU 365 HD23 0.20 -0.03 -0.01 -0.04 0.89 1.01 2nnyB1 SER 366 H 0.06 0.33 -0.07 -0.55 8.46 8.23 2nnyB1 SER 366 HA 0.07 0.05 0.40 -0.75 4.49 4.26 2nnyB1 SER 366 HB2 0.04 0.01 0.01 -0.04 3.95 3.96 2nnyB1 SER 366 HB3 0.04 -0.01 -0.07 -0.04 3.93 3.85 2nnyB1 ASP 367 H 0.04 0.40 -0.21 -0.55 8.40 8.08 2nnyB1 ASP 367 HA -0.08 0.20 0.77 -0.75 4.63 4.76 2nnyB1 ASP 367 HB2 0.07 0.20 -0.03 -0.04 2.71 2.91 2nnyB1 ASP 367 HB3 0.13 -0.06 0.25 -0.04 2.70 2.98 2nnyB1 PRO 368 HA -0.19 0.06 0.43 -0.51 4.44 4.22 2nnyB1 PRO 368 HB2 -0.62 -0.03 0.10 -0.04 2.28 1.68 2nnyB1 PRO 368 HB3 -1.32 -0.01 0.10 -0.04 2.02 0.76 2nnyB1 PRO 368 HG2 -1.99 0.04 0.07 -0.04 2.03 0.11 2nnyB1 PRO 368 HG3 -1.01 0.15 0.12 -0.04 2.03 1.25 2nnyB1 PRO 368 HD2 -0.43 0.07 0.11 -0.04 3.68 3.39 2nnyB1 PRO 368 HD3 -0.38 0.42 -0.33 -0.04 3.65 3.31 2nnyB1 ASP 369 H -0.15 0.22 -0.15 -0.55 8.40 7.77 2nnyB1 ASP 369 HA 0.01 -0.04 0.44 -0.75 4.63 4.28 2nnyB1 ASP 369 HB2 -0.04 0.08 0.03 -0.04 2.71 2.74 2nnyB1 ASP 369 HB3 -0.02 0.06 0.08 -0.04 2.70 2.79 2nnyB1 GLU 370 H -0.07 0.26 -0.21 -0.55 8.60 8.03 2nnyB1 GLU 370 HA -0.12 0.08 0.47 -0.75 4.29 3.97 2nnyB1 GLU 370 HB2 -0.11 -0.00 0.10 -0.04 2.09 2.03 2nnyB1 GLU 370 HB3 -0.18 0.13 0.12 -0.04 1.99 2.02 2nnyB1 GLU 370 HG2 -0.57 0.04 -0.01 -0.04 2.34 1.76 2nnyB1 GLU 370 HG3 -1.03 -0.01 -0.13 -0.04 2.34 1.13 2nnyB1 VAL 371 H -0.03 0.38 -0.14 -0.55 8.24 7.90 2nnyB1 VAL 371 HA 0.06 0.07 0.36 -0.75 4.13 3.86 2nnyB1 VAL 371 HB 0.10 0.06 0.11 -0.04 2.12 2.34 2nnyB1 VAL 371 HG13 0.18 -0.01 -0.11 -0.04 0.97 0.99 2nnyB1 VAL 371 HG23 0.14 0.07 -0.05 -0.04 0.95 1.06 2nnyB1 ALA 372 H 0.08 0.61 -0.08 -0.55 8.40 8.47 2nnyB1 ALA 372 HA 0.23 -0.01 0.27 -0.75 4.34 4.08 2nnyB1 ALA 372 HB3 0.13 -0.00 -0.14 -0.04 1.41 1.36 2nnyB1 ARG 373 H 0.02 0.65 -0.13 -0.55 8.46 8.45 2nnyB1 ARG 373 HA 0.00 0.07 0.34 -0.75 4.34 4.00 2nnyB1 ARG 373 HB2 -0.04 0.11 0.25 -0.04 1.90 2.19 2nnyB1 ARG 373 HB3 -0.03 0.00 0.00 -0.04 1.80 1.73 2nnyB1 ARG 373 HG2 -0.02 0.02 0.07 -0.04 1.67 1.71 2nnyB1 ARG 373 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 2nnyB1 ARG 373 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2nnyB1 ARG 373 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.11 2nnyB1 ARG 374 H 0.02 0.63 -0.17 -0.55 8.46 8.38 2nnyB1 ARG 374 HA 0.05 0.00 0.38 -0.75 4.34 4.02 2nnyB1 ARG 374 HB2 0.15 0.12 0.17 -0.04 1.90 2.30 2nnyB1 ARG 374 HB3 0.39 -0.06 -0.02 -0.04 1.80 2.07 2nnyB1 ARG 374 HG2 0.05 -0.03 0.02 -0.04 1.67 1.66 2nnyB1 ARG 374 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.57 2nnyB1 ARG 374 HD2 -0.41 0.23 -0.03 -0.04 3.22 2.96 2nnyB1 ARG 374 HD3 -0.32 -0.05 -0.04 -0.04 3.22 2.77 2nnyB1 TRP 375 H 0.23 0.67 -0.15 -0.55 7.97 8.18 2nnyB1 TRP 375 HA -1.06 -0.04 0.35 -0.75 4.62 3.12 2nnyB1 TRP 375 HB2 -0.18 0.02 0.05 -0.04 3.23 3.08 2nnyB1 TRP 375 HB3 -0.14 0.10 0.15 -0.04 3.23 3.30 2nnyB1 TRP 375 HD1 -0.08 -0.06 -0.06 -0.04 7.22 6.98 2nnyB1 TRP 375 HE1 -0.07 -0.01 -0.03 -0.04 10.20 10.04 2nnyB1 TRP 375 HE3 -1.78 0.03 0.03 -0.04 7.59 5.83 2nnyB1 TRP 375 HZ2 -0.05 -0.03 -0.04 -0.04 7.44 7.28 2nnyB1 TRP 375 HZ3 -0.27 -0.00 -0.15 -0.04 7.13 6.67 2nnyB1 TRP 375 HH2 -0.07 0.11 -0.39 -0.04 7.19 6.81 2nnyB1 GLY 376 H 0.01 0.87 -0.10 -0.55 8.43 8.66 2nnyB1 GLY 376 HA2 -0.35 -0.06 0.34 -0.51 4.01 3.43 2nnyB1 GLY 376 HA3 -0.12 0.14 0.28 -0.51 4.01 3.79 2nnyB1 LYS 377 H -0.07 0.52 -0.20 -0.55 8.42 8.12 2nnyB1 LYS 377 HA -0.09 -0.02 0.41 -0.75 4.32 3.87 2nnyB1 LYS 377 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 2nnyB1 LYS 377 HB3 -0.00 0.10 0.13 -0.04 1.79 1.97 2nnyB1 LYS 377 HG2 0.00 -0.00 -0.11 -0.04 1.46 1.31 2nnyB1 LYS 377 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 2nnyB1 LYS 377 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2nnyB1 LYS 377 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2nnyB1 LYS 377 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2nnyB1 LYS 377 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2nnyB1 ARG 378 H -0.15 0.48 -0.19 -0.55 8.46 8.05 2nnyB1 ARG 378 HA -0.04 0.04 0.47 -0.75 4.34 4.06 2nnyB1 ARG 378 HB2 0.08 -0.01 0.09 -0.04 1.90 2.02 2nnyB1 ARG 378 HB3 -0.28 0.10 0.13 -0.04 1.80 1.72 2nnyB1 ARG 378 HG2 0.24 -0.09 -0.04 -0.04 1.67 1.73 2nnyB1 ARG 378 HG3 -0.06 0.03 -0.22 -0.04 1.67 1.38 2nnyB1 ARG 378 HD2 0.09 -0.07 0.02 -0.04 3.22 3.21 2nnyB1 ARG 378 HD3 0.03 0.07 0.13 -0.04 3.22 3.41 2nnyB1 LYS 379 H -0.48 0.38 -0.15 -0.55 8.42 7.61 2nnyB1 LYS 379 HA -0.26 0.20 0.87 -0.75 4.32 4.38 2nnyB1 LYS 379 HB2 -0.84 0.03 0.02 -0.04 1.87 1.03 2nnyB1 LYS 379 HB3 -0.42 -0.02 0.10 -0.04 1.79 1.41 2nnyB1 LYS 379 HG2 -0.34 0.03 -0.03 -0.04 1.46 1.08 2nnyB1 LYS 379 HG3 -0.81 -0.06 -0.17 -0.04 1.46 0.38 2nnyB1 LYS 379 HD2 -0.39 0.05 -0.06 -0.04 1.69 1.25 2nnyB1 LYS 379 HD3 -1.41 -0.05 -0.06 -0.04 1.68 0.12 2nnyB1 LYS 379 HE2 -0.33 0.02 -0.01 -0.04 2.99 2.63 2nnyB1 LYS 379 HE3 -0.18 0.02 -0.01 -0.04 2.99 2.78 2nnyB1 ASN 380 H -0.19 0.22 -0.42 -0.55 8.53 7.59 2nnyB1 ASN 380 HA -0.12 0.01 0.31 -0.75 4.76 4.21 2nnyB1 ASN 380 HB2 -0.11 0.17 0.06 -0.04 2.88 2.95 2nnyB1 ASN 380 HB3 -0.08 -0.07 0.18 -0.04 2.79 2.77 2nnyB1 ASN 380 HD21 -0.06 -0.01 0.00 -0.04 7.03 6.92 2nnyB1 ASN 380 HD22 -0.08 -0.02 0.05 -0.04 7.74 7.66 2nnyB1 LYS 381 H -0.20 0.66 -0.05 -0.55 8.42 8.27 2nnyB1 LYS 381 HA -0.12 0.18 0.79 -0.75 4.32 4.42 2nnyB1 LYS 381 HB2 -0.25 -0.07 0.14 -0.04 1.87 1.65 2nnyB1 LYS 381 HB3 -0.15 -0.09 0.06 -0.04 1.79 1.57 2nnyB1 LYS 381 HG2 -0.28 0.11 -0.49 -0.04 1.46 0.75 2nnyB1 LYS 381 HG3 -0.25 -0.08 -0.09 -0.04 1.46 0.99 2nnyB1 LYS 381 HD2 -0.13 0.30 -0.00 -0.04 1.69 1.82 2nnyB1 LYS 381 HD3 -0.15 0.04 -0.07 -0.04 1.68 1.46 2nnyB1 LYS 381 HE2 -0.11 -0.06 -0.03 -0.04 2.99 2.75 2nnyB1 LYS 381 HE3 -0.09 -0.09 0.01 -0.04 2.99 2.78 2nnyB1 PRO 382 HA -0.06 0.09 0.37 -0.51 4.44 4.32 2nnyB1 PRO 382 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.21 2nnyB1 PRO 382 HB3 -0.05 0.04 0.06 -0.04 2.02 2.03 2nnyB1 PRO 382 HG2 -0.05 -0.02 0.01 -0.04 2.03 1.94 2nnyB1 PRO 382 HG3 -0.05 0.07 0.01 -0.04 2.03 2.02 2nnyB1 PRO 382 HD2 -0.08 0.20 0.05 -0.04 3.68 3.82 2nnyB1 PRO 382 HD3 -0.07 0.14 -0.19 -0.04 3.65 3.49 2nnyB1 LYS 383 H -0.05 0.09 -0.39 -0.55 8.42 7.51 2nnyB1 LYS 383 HA -0.02 0.18 0.61 -0.75 4.32 4.33 2nnyB1 LYS 383 HB2 -0.03 -0.00 -0.01 -0.04 1.87 1.78 2nnyB1 LYS 383 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 2nnyB1 LYS 383 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.38 2nnyB1 LYS 383 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.28 2nnyB1 LYS 383 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 2nnyB1 LYS 383 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2nnyB1 LYS 383 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 2nnyB1 LYS 383 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2nnyB1 MET 384 H -0.06 0.41 -0.39 -0.55 8.47 7.89 2nnyB1 MET 384 HA -0.01 -0.05 0.41 -0.75 4.52 4.11 2nnyB1 MET 384 HB2 -0.12 0.08 0.11 -0.04 2.15 2.18 2nnyB1 MET 384 HB3 -0.05 0.06 0.08 -0.04 2.03 2.08 2nnyB1 MET 384 HG2 -0.03 0.01 -0.09 -0.04 2.63 2.48 2nnyB1 MET 384 HG3 0.11 -0.08 -0.23 -0.04 2.56 2.32 2nnyB1 MET 384 HE3 -0.07 0.02 -0.06 -0.04 2.10 1.95 2nnyB1 ASN 385 H 0.04 0.15 0.26 -0.55 8.53 8.43 2nnyB1 ASN 385 HA 0.06 0.22 0.65 -0.75 4.76 4.94 2nnyB1 ASN 385 HB2 0.06 -0.11 0.16 -0.04 2.88 2.96 2nnyB1 ASN 385 HB3 0.03 0.25 -0.09 -0.04 2.79 2.94 2nnyB1 ASN 385 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 2nnyB1 ASN 385 HD22 0.02 0.11 -0.02 -0.04 7.74 7.81 2nnyB1 TYR 386 H 0.18 0.24 0.13 -0.55 8.29 8.28 2nnyB1 TYR 386 HA 0.04 0.07 0.42 -0.75 4.56 4.33 2nnyB1 TYR 386 HB2 -0.02 0.03 -0.03 -0.04 3.06 3.00 2nnyB1 TYR 386 HB3 0.00 0.03 0.08 -0.04 2.98 3.05 2nnyB1 TYR 386 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 2nnyB1 TYR 386 HE2 0.20 0.05 -0.02 -0.04 6.85 7.03 2nnyB1 GLU 387 H 0.09 0.12 -0.15 -0.55 8.60 8.11 2nnyB1 GLU 387 HA -0.08 0.09 0.33 -0.75 4.29 3.87 2nnyB1 GLU 387 HB2 0.04 -0.04 0.09 -0.04 2.09 2.13 2nnyB1 GLU 387 HB3 -0.00 0.07 -0.05 -0.04 1.99 1.96 2nnyB1 GLU 387 HG2 0.03 -0.00 0.05 -0.04 2.34 2.37 2nnyB1 GLU 387 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 2nnyB1 LYS 388 H -0.01 0.13 -0.38 -0.55 8.42 7.60 2nnyB1 LYS 388 HA -0.05 0.16 0.66 -0.75 4.32 4.34 2nnyB1 LYS 388 HB2 0.01 -0.03 0.13 -0.04 1.87 1.95 2nnyB1 LYS 388 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 2nnyB1 LYS 388 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.41 2nnyB1 LYS 388 HG3 -0.01 -0.09 -0.06 -0.04 1.46 1.27 2nnyB1 LYS 388 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2nnyB1 LYS 388 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.64 2nnyB1 LYS 388 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2nnyB1 LYS 388 HE3 0.00 -0.19 0.07 -0.04 2.99 2.82 2nnyB1 LEU 389 H 0.00 0.46 0.12 -0.55 8.37 8.41 2nnyB1 LEU 389 HA 0.12 0.06 0.43 -0.75 4.35 4.21 2nnyB1 LEU 389 HB2 0.21 0.04 0.05 -0.04 1.64 1.91 2nnyB1 LEU 389 HB3 0.05 -0.02 0.14 -0.04 1.64 1.76 2nnyB1 LEU 389 HG -0.16 -0.02 -0.02 -0.04 1.64 1.41 2nnyB1 LEU 389 HD13 0.08 0.01 -0.14 -0.04 0.93 0.83 2nnyB1 LEU 389 HD23 -0.02 -0.01 -0.34 -0.04 0.89 0.49 2nnyB1 SER 390 H -0.35 0.74 -0.13 -0.55 8.46 8.18 2nnyB1 SER 390 HA -0.25 -0.00 0.40 -0.75 4.49 3.88 2nnyB1 SER 390 HB2 -0.21 -0.04 0.06 -0.04 3.95 3.73 2nnyB1 SER 390 HB3 -1.12 -0.03 0.06 -0.04 3.93 2.80 2nnyB1 ARG 391 H -0.15 0.33 -0.59 -0.55 8.46 7.50 2nnyB1 ARG 391 HA -0.22 0.07 0.55 -0.75 4.34 3.98 2nnyB1 ARG 391 HB2 -0.11 0.06 0.16 -0.04 1.90 1.97 2nnyB1 ARG 391 HB3 -0.07 0.17 0.18 -0.04 1.80 2.04 2nnyB1 ARG 391 HG2 -0.06 0.00 -0.01 -0.04 1.67 1.57 2nnyB1 ARG 391 HG3 -0.22 -0.03 -0.17 -0.04 1.67 1.20 2nnyB1 ARG 391 HD2 -0.25 -0.02 0.10 -0.04 3.22 3.00 2nnyB1 ARG 391 HD3 -0.14 0.01 0.03 -0.04 3.22 3.09 2nnyB1 GLY 392 H -0.09 0.40 -0.07 -0.55 8.43 8.13 2nnyB1 GLY 392 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 2nnyB1 GLY 392 HA3 -0.08 0.06 0.32 -0.51 4.01 3.79 2nnyB1 LEU 393 H -0.24 0.32 -0.27 -0.55 8.37 7.63 2nnyB1 LEU 393 HA -0.38 0.00 0.35 -0.75 4.35 3.57 2nnyB1 LEU 393 HB2 -0.25 0.13 0.07 -0.04 1.64 1.55 2nnyB1 LEU 393 HB3 -0.23 -0.02 -0.10 -0.04 1.64 1.25 2nnyB1 LEU 393 HG -0.20 0.11 -0.07 -0.04 1.64 1.44 2nnyB1 LEU 393 HD13 -0.67 -0.01 -0.11 -0.04 0.93 0.10 2nnyB1 LEU 393 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 2nnyB1 ARG 394 H -0.34 0.45 -0.32 -0.55 8.46 7.69 2nnyB1 ARG 394 HA -1.49 -0.00 0.42 -0.75 4.34 2.52 2nnyB1 ARG 394 HB2 -0.41 0.18 0.20 -0.04 1.90 1.83 2nnyB1 ARG 394 HB3 -0.40 -0.05 0.08 -0.04 1.80 1.39 2nnyB1 ARG 394 HG2 -0.14 -0.08 0.05 -0.04 1.67 1.46 2nnyB1 ARG 394 HG3 -0.16 0.31 0.15 -0.04 1.67 1.92 2nnyB1 ARG 394 HD2 -0.05 -0.03 0.04 -0.04 3.22 3.14 2nnyB1 ARG 394 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 2nnyB1 TYR 395 H -0.30 0.42 -0.38 -0.55 8.29 7.49 2nnyB1 TYR 395 HA -0.11 0.04 0.48 -0.75 4.56 4.21 2nnyB1 TYR 395 HB2 -0.23 0.21 0.12 -0.04 3.06 3.11 2nnyB1 TYR 395 HB3 -0.08 -0.04 0.10 -0.04 2.98 2.92 2nnyB1 TYR 395 HD2 -0.08 -0.02 0.02 -0.04 7.15 7.02 2nnyB1 TYR 395 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.73 2nnyB1 TYR 396 H -0.17 0.58 -0.59 -0.55 8.29 7.56 2nnyB1 TYR 396 HA 0.06 0.12 0.65 -0.75 4.56 4.64 2nnyB1 TYR 396 HB2 0.02 0.39 0.15 -0.04 3.06 3.59 2nnyB1 TYR 396 HB3 0.09 -0.30 0.10 -0.04 2.98 2.83 2nnyB1 TYR 396 HD2 0.07 0.03 -0.05 -0.04 7.15 7.17 2nnyB1 TYR 396 HE2 0.18 -0.01 -0.09 -0.04 6.85 6.89 2nnyB1 TYR 397 H -0.09 0.46 -0.16 -0.55 8.29 7.95 2nnyB1 TYR 397 HA 0.10 0.20 0.55 -0.75 4.56 4.65 2nnyB1 TYR 397 HB2 0.05 0.06 0.21 -0.04 3.06 3.34 2nnyB1 TYR 397 HB3 0.04 -0.02 0.10 -0.04 2.98 3.06 2nnyB1 TYR 397 HD2 0.05 0.07 0.02 -0.04 7.15 7.25 2nnyB1 TYR 397 HE2 0.10 -0.04 -0.13 -0.04 6.85 6.73 2nnyB1 ASP 398 H 0.18 0.20 -0.12 -0.55 8.40 8.11 2nnyB1 ASP 398 HA 0.12 0.13 0.48 -0.75 4.63 4.60 2nnyB1 ASP 398 HB2 0.12 -0.03 0.09 -0.04 2.71 2.86 2nnyB1 ASP 398 HB3 0.11 0.06 -0.02 -0.04 2.70 2.80 2nnyB1 LYS 399 H 0.16 0.08 -0.61 -0.55 8.42 7.49 2nnyB1 LYS 399 HA 0.06 0.17 0.74 -0.75 4.32 4.54 2nnyB1 LYS 399 HB2 0.18 -0.05 0.12 -0.04 1.87 2.09 2nnyB1 LYS 399 HB3 0.07 -0.03 0.10 -0.04 1.79 1.89 2nnyB1 LYS 399 HG2 0.08 0.02 -0.04 -0.04 1.46 1.48 2nnyB1 LYS 399 HG3 0.13 0.14 0.03 -0.04 1.46 1.73 2nnyB1 LYS 399 HD2 0.11 -0.02 0.02 -0.04 1.69 1.75 2nnyB1 LYS 399 HD3 0.08 -0.01 0.00 -0.04 1.68 1.71 2nnyB1 LYS 399 HE2 0.18 0.18 -0.01 -0.04 2.99 3.29 2nnyB1 LYS 399 HE3 0.39 -0.09 -0.03 -0.04 2.99 3.22 2nnyB1 ASN 400 H 0.12 0.30 -0.38 -0.55 8.53 8.02 2nnyB1 ASN 400 HA 0.08 0.08 0.29 -0.75 4.76 4.45 2nnyB1 ASN 400 HB2 -0.00 0.17 -0.02 -0.04 2.88 2.99 2nnyB1 ASN 400 HB3 0.01 -0.06 0.12 -0.04 2.79 2.82 2nnyB1 ASN 400 HD21 0.03 -0.01 -0.10 -0.04 7.03 6.91 2nnyB1 ASN 400 HD22 0.02 0.04 -0.25 -0.04 7.74 7.51 2nnyB1 ILE 401 H 0.05 0.35 0.01 -0.55 8.25 8.10 2nnyB1 ILE 401 HA -0.22 0.13 0.89 -0.75 4.18 4.22 2nnyB1 ILE 401 HB -0.40 -0.01 0.07 -0.04 1.89 1.51 2nnyB1 ILE 401 HG12 -0.41 0.01 -0.05 -0.04 1.49 0.99 2nnyB1 ILE 401 HG13 -0.18 0.18 -0.29 -0.04 1.21 0.88 2nnyB1 ILE 401 HG23 -0.80 -0.03 -0.07 -0.04 0.93 -0.02 2nnyB1 ILE 401 HD13 -0.48 -0.01 -0.03 -0.04 0.88 0.32 2nnyB1 ILE 402 H 0.18 0.23 0.05 -0.55 8.25 8.16 2nnyB1 ILE 402 HA 0.17 0.31 0.98 -0.75 4.18 4.88 2nnyB1 ILE 402 HB 0.34 -0.05 -0.08 -0.04 1.89 2.06 2nnyB1 ILE 402 HG12 0.13 0.05 -0.21 -0.04 1.49 1.42 2nnyB1 ILE 402 HG13 0.11 0.12 -0.38 -0.04 1.21 1.02 2nnyB1 ILE 402 HG23 0.41 -0.03 -0.26 -0.04 0.93 1.01 2nnyB1 ILE 402 HD13 0.21 -0.02 -0.14 -0.04 0.88 0.89 2nnyB1 HIS 403 H 0.23 0.64 0.29 -0.55 8.41 9.02 2nnyB1 HIS 403 HA -0.08 0.16 0.91 -0.75 4.63 4.86 2nnyB1 HIS 403 HB2 0.01 0.04 -0.12 -0.04 3.26 3.15 2nnyB1 HIS 403 HB3 0.03 -0.01 -0.01 -0.04 3.20 3.16 2nnyB1 HIS 403 HD2 -0.07 0.02 0.01 -0.04 6.97 6.89 2nnyB1 HIS 403 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.55 2nnyB1 LYS 404 H -0.91 0.18 0.11 -0.55 8.42 7.25 2nnyB1 LYS 404 HA -0.27 0.13 0.82 -0.75 4.32 4.24 2nnyB1 LYS 404 HB2 -0.22 -0.03 0.02 -0.04 1.87 1.61 2nnyB1 LYS 404 HB3 -0.48 -0.03 0.11 -0.04 1.79 1.34 2nnyB1 LYS 404 HG2 -0.19 -0.08 -0.08 -0.04 1.46 1.07 2nnyB1 LYS 404 HG3 -0.29 0.26 -0.32 -0.04 1.46 1.06 2nnyB1 LYS 404 HD2 -1.02 0.06 0.03 -0.04 1.69 0.72 2nnyB1 LYS 404 HD3 -0.11 -0.07 -0.03 -0.04 1.68 1.43 2nnyB1 LYS 404 HE2 -0.47 -0.14 -0.00 -0.04 2.99 2.34 2nnyB1 LYS 404 HE3 -0.19 -0.08 -0.01 -0.04 2.99 2.68 2nnyB1 THR 405 H -0.22 0.40 0.19 -0.55 8.28 8.10 2nnyB1 THR 405 HA 0.03 0.02 0.45 -0.75 4.39 4.15 2nnyB1 THR 405 HB -0.13 0.06 0.07 -0.04 4.32 4.28 2nnyB1 THR 405 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 2nnyB1 ALA 406 H -0.02 0.13 0.18 -0.55 8.40 8.14 2nnyB1 ALA 406 HA -0.10 0.05 0.59 -0.75 4.34 4.13 2nnyB1 ALA 406 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2nnyB1 GLY 407 H -0.08 0.12 0.13 -0.55 8.43 8.05 2nnyB1 GLY 407 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.73 2nnyB1 GLY 407 HA3 -0.05 0.14 0.47 -0.51 4.01 4.06 2nnyB1 LYS 408 H -0.12 0.26 -0.32 -0.55 8.42 7.69 2nnyB1 LYS 408 HA -0.10 0.14 0.85 -0.75 4.32 4.46 2nnyB1 LYS 408 HB2 -0.10 -0.01 -0.04 -0.04 1.87 1.68 2nnyB1 LYS 408 HB3 -0.08 0.04 -0.06 -0.04 1.79 1.66 2nnyB1 LYS 408 HG2 -0.05 0.13 -0.17 -0.04 1.46 1.33 2nnyB1 LYS 408 HG3 -0.05 0.06 -0.55 -0.04 1.46 0.87 2nnyB1 LYS 408 HD2 -0.03 -0.05 -0.12 -0.04 1.69 1.45 2nnyB1 LYS 408 HD3 -0.03 0.00 -0.08 -0.04 1.68 1.53 2nnyB1 LYS 408 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 2nnyB1 LYS 408 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2nnyB1 ARG 409 H -0.18 0.17 0.03 -0.55 8.46 7.93 2nnyB1 ARG 409 HA -0.38 -0.04 0.39 -0.75 4.34 3.56 2nnyB1 ARG 409 HB2 -0.31 0.03 0.13 -0.04 1.90 1.72 2nnyB1 ARG 409 HB3 -1.12 0.05 -0.04 -0.04 1.80 0.65 2nnyB1 ARG 409 HG2 -0.39 -0.03 0.05 -0.04 1.67 1.26 2nnyB1 ARG 409 HG3 -0.22 0.01 0.04 -0.04 1.67 1.46 2nnyB1 ARG 409 HD2 -0.16 0.03 0.02 -0.04 3.22 3.07 2nnyB1 ARG 409 HD3 -0.42 0.00 0.01 -0.04 3.22 2.78 2nnyB1 TYR 410 H -0.25 0.08 0.21 -0.55 8.29 7.78 2nnyB1 TYR 410 HA 0.13 -0.04 0.36 -0.75 4.56 4.26 2nnyB1 TYR 410 HB2 -0.03 0.22 0.06 -0.04 3.06 3.27 2nnyB1 TYR 410 HB3 -0.01 -0.11 0.29 -0.04 2.98 3.11 2nnyB1 TYR 410 HD2 -0.04 0.07 -0.01 -0.04 7.15 7.13 2nnyB1 TYR 410 HE2 -0.04 0.01 0.00 -0.04 6.85 6.78 2nnyB1 VAL 411 H -0.22 0.41 -0.13 -0.55 8.24 7.74 2nnyB1 VAL 411 HA -0.13 0.26 1.19 -0.75 4.13 4.69 2nnyB1 VAL 411 HB -0.16 0.01 0.10 -0.04 2.12 2.03 2nnyB1 VAL 411 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.75 2nnyB1 VAL 411 HG23 -0.05 0.04 -0.27 -0.04 0.95 0.62 2nnyB1 TYR 412 H -0.53 0.56 0.36 -0.55 8.29 8.13 2nnyB1 TYR 412 HA -0.18 0.15 1.02 -0.75 4.56 4.80 2nnyB1 TYR 412 HB2 -1.18 -0.02 -0.05 -0.04 3.06 1.77 2nnyB1 TYR 412 HB3 -0.19 -0.03 0.02 -0.04 2.98 2.74 2nnyB1 TYR 412 HD2 -0.02 0.05 -0.27 -0.04 7.15 6.87 2nnyB1 TYR 412 HE2 0.24 -0.02 -0.13 -0.04 6.85 6.90 2nnyB1 ARG 413 H 0.11 0.43 0.29 -0.55 8.46 8.74 2nnyB1 ARG 413 HA 0.20 0.21 0.93 -0.75 4.34 4.94 2nnyB1 ARG 413 HB2 0.13 -0.00 -0.20 -0.04 1.90 1.78 2nnyB1 ARG 413 HB3 0.18 -0.03 -0.00 -0.04 1.80 1.90 2nnyB1 ARG 413 HG2 0.30 0.28 -0.27 -0.04 1.67 1.94 2nnyB1 ARG 413 HG3 0.32 -0.10 -0.28 -0.04 1.67 1.57 2nnyB1 ARG 413 HD2 0.11 -0.00 -0.15 -0.04 3.22 3.13 2nnyB1 ARG 413 HD3 0.19 -0.04 -0.08 -0.04 3.22 3.25 2nnyB1 PHE 414 H 0.46 0.38 0.21 -0.55 8.34 8.83 2nnyB1 PHE 414 HA 0.10 0.17 0.72 -0.75 4.62 4.86 2nnyB1 PHE 414 HB2 0.08 -0.04 0.21 -0.04 3.15 3.36 2nnyB1 PHE 414 HB3 -0.21 -0.00 0.10 -0.04 3.06 2.91 2nnyB1 PHE 414 HD2 0.36 0.06 0.07 -0.04 7.28 7.73 2nnyB1 PHE 414 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.28 2nnyB1 PHE 414 HZ -0.35 -0.04 -0.17 -0.04 7.32 6.73 2nnyB1 VAL 415 H 0.06 0.60 0.22 -0.55 8.24 8.57 2nnyB1 VAL 415 HA 0.03 0.18 0.96 -0.75 4.13 4.54 2nnyB1 VAL 415 HB 0.02 -0.01 -0.00 -0.04 2.12 2.09 2nnyB1 VAL 415 HG13 0.10 0.00 -0.31 -0.04 0.97 0.72 2nnyB1 VAL 415 HG23 0.07 0.08 -0.61 -0.04 0.95 0.44 2nnyB1 SER 416 H -0.18 0.02 0.19 -0.55 8.46 7.95 2nnyB1 SER 416 HA -0.16 0.19 0.60 -0.75 4.49 4.37 2nnyB1 SER 416 HB2 -0.31 0.02 0.04 -0.04 3.95 3.65 2nnyB1 SER 416 HB3 -0.35 0.09 0.18 -0.04 3.93 3.81 2nnyB1 ASP 417 H -0.14 0.19 0.07 -0.55 8.40 7.97 2nnyB1 ASP 417 HA -0.16 0.11 0.43 -0.75 4.63 4.26 2nnyB1 ASP 417 HB2 -0.06 0.09 0.10 -0.04 2.71 2.80 2nnyB1 ASP 417 HB3 -0.07 0.04 0.19 -0.04 2.70 2.82 2nnyB1 LEU 418 H -0.55 0.50 0.16 -0.55 8.37 7.93 2nnyB1 LEU 418 HA -0.33 0.09 0.29 -0.75 4.35 3.65 2nnyB1 LEU 418 HB2 -1.92 0.02 0.07 -0.04 1.64 -0.23 2nnyB1 LEU 418 HB3 -1.20 0.01 -0.08 -0.04 1.64 0.33 2nnyB1 LEU 418 HG -0.70 0.05 -0.06 -0.04 1.64 0.89 2nnyB1 LEU 418 HD13 -1.06 0.00 -0.02 -0.04 0.93 -0.19 2nnyB1 LEU 418 HD23 -0.30 0.00 -0.08 -0.04 0.89 0.47 2nnyB1 GLN 419 H -0.07 0.10 -0.16 -0.55 8.47 7.80 2nnyB1 GLN 419 HA 0.33 0.21 0.38 -0.75 4.36 4.53 2nnyB1 GLN 419 HB2 0.43 -0.06 0.10 -0.04 2.15 2.58 2nnyB1 GLN 419 HB3 0.14 -0.02 0.03 -0.04 2.02 2.13 2nnyB1 GLN 419 HG2 0.11 0.01 -0.17 -0.04 2.40 2.30 2nnyB1 GLN 419 HG3 0.19 0.46 0.13 -0.04 2.39 3.14 2nnyB1 GLN 419 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 2nnyB1 GLN 419 HE22 0.06 0.05 -0.06 -0.04 7.69 7.69 2nnyB1 SER 420 H 0.01 0.17 -0.26 -0.55 8.46 7.83 2nnyB1 SER 420 HA 0.04 0.17 0.62 -0.75 4.49 4.57 2nnyB1 SER 420 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2nnyB1 SER 420 HB3 0.02 -0.06 0.04 -0.04 3.93 3.89 2nnyB1 LEU 421 H 0.01 0.20 -0.46 -0.55 8.37 7.58 2nnyB1 LEU 421 HA 0.10 0.21 0.87 -0.75 4.35 4.78 2nnyB1 LEU 421 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.58 2nnyB1 LEU 421 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.63 2nnyB1 LEU 421 HG 0.18 0.03 -0.31 -0.04 1.64 1.50 2nnyB1 LEU 421 HD13 0.14 0.01 0.02 -0.04 0.93 1.06 2nnyB1 LEU 421 HD23 0.15 -0.03 -0.10 -0.04 0.89 0.87 2nnyB1 LEU 422 H 0.09 0.39 0.09 -0.55 8.37 8.39 2nnyB1 LEU 422 HA 0.14 0.22 0.84 -0.75 4.35 4.79 2nnyB1 LEU 422 HB2 0.27 -0.02 0.03 -0.04 1.64 1.87 2nnyB1 LEU 422 HB3 0.26 -0.01 0.07 -0.04 1.64 1.92 2nnyB1 LEU 422 HG 0.03 0.08 -0.00 -0.04 1.64 1.71 2nnyB1 LEU 422 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 2nnyB1 LEU 422 HD23 0.13 0.03 -0.16 -0.04 0.89 0.84 2nnyB1 GLY 423 H 0.10 0.27 -0.08 -0.55 8.43 8.17 2nnyB1 GLY 423 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 2nnyB1 GLY 423 HA3 -0.05 0.10 0.47 -0.51 4.01 4.02 2nnyB1 TYR 424 H 0.35 -0.03 -0.75 -0.55 8.29 7.30 2nnyB1 TYR 424 HA -0.00 0.17 0.69 -0.75 4.56 4.66 2nnyB1 TYR 424 HB2 0.09 -0.03 -0.09 -0.04 3.06 3.00 2nnyB1 TYR 424 HB3 -0.04 -0.12 0.05 -0.04 2.98 2.83 2nnyB1 TYR 424 HD2 -0.00 0.01 -0.05 -0.04 7.15 7.07 2nnyB1 TYR 424 HE2 -0.01 0.03 0.01 -0.04 6.85 6.83 2nnyB1 THR 425 H 0.06 0.11 0.16 -0.55 8.28 8.06 2nnyB1 THR 425 HA 0.01 0.28 0.89 -0.75 4.39 4.81 2nnyB1 THR 425 HB -0.08 -0.19 0.13 -0.04 4.32 4.14 2nnyB1 THR 425 HG23 -0.11 -0.12 0.05 -0.04 1.22 1.00 2nnyB1 PRO 426 HA -1.51 0.13 0.36 -0.51 4.44 2.91 2nnyB1 PRO 426 HB2 -0.46 -0.01 0.07 -0.04 2.28 1.83 2nnyB1 PRO 426 HB3 -0.94 0.22 -0.04 -0.04 2.02 1.23 2nnyB1 PRO 426 HG2 -0.40 0.03 0.04 -0.04 2.03 1.66 2nnyB1 PRO 426 HG3 -1.97 0.06 -0.05 -0.04 2.03 0.03 2nnyB1 PRO 426 HD2 -0.18 0.10 0.21 -0.04 3.68 3.76 2nnyB1 PRO 426 HD3 -0.06 0.18 0.16 -0.04 3.65 3.89 2nnyB1 GLU 427 H -0.29 0.09 -0.21 -0.55 8.60 7.64 2nnyB1 GLU 427 HA -0.06 0.15 0.36 -0.75 4.29 3.99 2nnyB1 GLU 427 HB2 -0.10 -0.07 0.08 -0.04 2.09 1.96 2nnyB1 GLU 427 HB3 -0.06 0.09 -0.03 -0.04 1.99 1.96 2nnyB1 GLU 427 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 2nnyB1 GLU 427 HG3 -0.03 0.07 0.02 -0.04 2.34 2.36 2nnyB1 GLU 428 H -0.14 0.01 -0.10 -0.55 8.60 7.83 2nnyB1 GLU 428 HA -0.04 0.11 0.40 -0.75 4.29 4.00 2nnyB1 GLU 428 HB2 0.05 -0.07 0.14 -0.04 2.09 2.16 2nnyB1 GLU 428 HB3 0.04 0.10 0.07 -0.04 1.99 2.16 2nnyB1 GLU 428 HG2 -0.03 0.07 0.07 -0.04 2.34 2.40 2nnyB1 GLU 428 HG3 -0.06 -0.14 0.13 -0.04 2.34 2.23 2nnyB1 LEU 429 H -0.27 0.53 -0.13 -0.55 8.37 7.95 2nnyB1 LEU 429 HA -0.14 0.04 0.42 -0.75 4.35 3.92 2nnyB1 LEU 429 HB2 -0.56 0.12 0.06 -0.04 1.64 1.22 2nnyB1 LEU 429 HB3 -0.66 0.05 -0.10 -0.04 1.64 0.89 2nnyB1 LEU 429 HG -0.12 0.03 -0.02 -0.04 1.64 1.48 2nnyB1 LEU 429 HD13 -0.34 -0.01 -0.05 -0.04 0.93 0.48 2nnyB1 LEU 429 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 2nnyB1 HIS 430 H -0.44 0.35 -0.34 -0.55 8.41 7.43 2nnyB1 HIS 430 HA -0.19 -0.06 0.35 -0.75 4.63 3.97 2nnyB1 HIS 430 HB2 -0.19 0.17 0.21 -0.04 3.26 3.42 2nnyB1 HIS 430 HB3 -0.13 0.02 -0.02 -0.04 3.20 3.03 2nnyB1 HIS 430 HD2 -0.24 -0.13 -0.24 -0.04 6.97 6.32 2nnyB1 HIS 430 HE1 -0.36 -0.11 -0.07 -0.04 7.75 7.17 2nnyB1 ALA 431 H -0.04 0.23 -0.28 -0.55 8.40 7.77 2nnyB1 ALA 431 HA 0.00 0.08 0.62 -0.75 4.34 4.29 2nnyB1 ALA 431 HB3 -0.01 -0.03 0.14 -0.04 1.41 1.48 2nnyB1 MET 432 H -0.01 0.66 0.19 -0.55 8.47 8.76 2nnyB1 MET 432 HA 0.01 -0.03 0.42 -0.75 4.52 4.18 2nnyB1 MET 432 HB2 -0.01 0.03 0.10 -0.04 2.15 2.23 2nnyB1 MET 432 HB3 0.01 -0.03 0.14 -0.04 2.03 2.11 2nnyB1 MET 432 HG2 0.04 -0.03 0.07 -0.04 2.63 2.67 2nnyB1 MET 432 HG3 0.04 0.15 0.03 -0.04 2.56 2.73 2nnyB1 MET 432 HE3 0.06 0.01 0.06 -0.04 2.10 2.19 2nnyB1 LEU 433 H 0.02 0.15 -1.00 -0.55 8.37 6.99 2nnyB1 LEU 433 HA 0.03 0.05 0.73 -0.75 4.35 4.41 2nnyB1 LEU 433 HB2 0.11 0.04 -0.01 -0.04 1.64 1.74 2nnyB1 LEU 433 HB3 0.10 -0.14 0.08 -0.04 1.64 1.64 2nnyB1 LEU 433 HG 0.05 0.05 -0.16 -0.04 1.64 1.54 2nnyB1 LEU 433 HD13 0.28 -0.04 -0.02 -0.04 0.93 1.12 2nnyB1 LEU 433 HD23 0.05 0.00 -0.15 -0.04 0.89 0.76 2nnyB1 ASP 434 H 0.04 0.07 0.05 -0.55 8.40 8.02 2nnyB1 ASP 434 HA 0.01 0.31 1.03 -0.75 4.63 5.23 2nnyB1 ASP 434 HB2 0.01 -0.06 0.22 -0.04 2.71 2.84 2nnyB1 ASP 434 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 2nnyB1 VAL 435 H 0.02 0.51 -0.02 -0.55 8.24 8.20 2nnyB1 VAL 435 HA 0.01 0.25 1.02 -0.75 4.13 4.65 2nnyB1 VAL 435 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 2nnyB1 VAL 435 HG13 0.21 -0.03 -0.08 -0.04 0.97 1.03 2nnyB1 VAL 435 HG23 0.12 0.02 -0.03 -0.04 0.95 1.02 2nnyB1 LYS 436 H -0.05 0.34 0.00 -0.55 8.42 8.15 2nnyB1 LYS 436 HA -0.22 0.02 0.12 -0.75 4.32 3.49 2nnyB1 LYS 436 HB2 -0.10 0.43 0.49 -0.04 1.87 2.65 2nnyB1 LYS 436 HB3 -0.06 -0.03 -0.11 -0.04 1.79 1.56 2nnyB1 LYS 436 HG2 -0.06 -0.02 0.05 -0.04 1.46 1.38 2nnyB1 LYS 436 HG3 -0.11 -0.01 0.08 -0.04 1.46 1.39 2nnyB1 LYS 436 HD2 -0.05 0.04 0.03 -0.04 1.69 1.67 2nnyB1 LYS 436 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 2nnyB1 LYS 436 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2nnyB1 LYS 436 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92