============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 47 0.840 -3.106 81.275 19.900 -99.200 -91.000 HIS 62 0.900 -8.755 100.034 21.802 -99.200 -91.000 TYR 64 0.840 1.141 104.859 21.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8yA1 LEU 313 HA -0.00 -0.15 0.18 -0.75 4.35 3.63 1x8yA1 LEU 313 HB2 -0.00 0.08 0.01 -0.04 1.64 1.69 1x8yA1 LEU 313 HB3 -0.00 -0.05 0.13 -0.04 1.64 1.67 1x8yA1 ALA 314 H -0.00 0.27 0.13 -0.55 8.40 8.26 1x8yA1 ALA 314 HA -0.00 0.12 0.39 -0.75 4.34 4.10 1x8yA1 ALA 314 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1x8yA1 ALA 315 H -0.00 0.03 0.03 -0.55 8.40 7.91 1x8yA1 ALA 315 HA -0.00 0.26 0.84 -0.75 4.34 4.68 1x8yA1 ALA 315 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 1x8yA1 LYS 316 H -0.00 0.04 -0.13 -0.55 8.42 7.77 1x8yA1 LYS 316 HA -0.00 0.12 0.46 -0.75 4.32 4.15 1x8yA1 LYS 316 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.92 1x8yA1 LYS 316 HB3 -0.00 0.09 0.01 -0.04 1.79 1.85 1x8yA1 GLU 317 H -0.00 0.30 -0.10 -0.55 8.60 8.26 1x8yA1 GLU 317 HA -0.00 0.12 0.65 -0.75 4.29 4.30 1x8yA1 GLU 317 HB2 -0.00 0.06 0.12 -0.04 2.09 2.23 1x8yA1 GLU 317 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 1x8yA1 ALA 318 H -0.00 0.02 -0.80 -0.55 8.40 7.08 1x8yA1 ALA 318 HA -0.00 0.19 0.76 -0.75 4.34 4.54 1x8yA1 ALA 318 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1x8yA1 LYS 319 H -0.00 0.56 0.10 -0.55 8.42 8.53 1x8yA1 LYS 319 HA -0.00 0.08 0.62 -0.75 4.32 4.26 1x8yA1 LYS 319 HB2 -0.00 0.24 0.21 -0.04 1.87 2.28 1x8yA1 LYS 319 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.73 1x8yA1 LEU 320 H -0.00 0.32 -0.19 -0.55 8.37 7.95 1x8yA1 LEU 320 HA -0.00 0.06 0.51 -0.75 4.35 4.17 1x8yA1 LEU 320 HB2 -0.00 0.15 0.15 -0.04 1.64 1.90 1x8yA1 LEU 320 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.56 1x8yA1 ARG 321 H -0.00 0.20 -0.58 -0.55 8.46 7.53 1x8yA1 ARG 321 HA -0.00 0.07 0.54 -0.75 4.34 4.20 1x8yA1 ARG 321 HB2 -0.00 0.07 0.09 -0.04 1.90 2.03 1x8yA1 ARG 321 HB3 -0.00 0.24 0.12 -0.04 1.80 2.13 1x8yA1 ASP 322 H -0.00 0.29 -0.14 -0.55 8.40 8.00 1x8yA1 ASP 322 HA -0.00 0.04 0.45 -0.75 4.63 4.37 1x8yA1 ASP 322 HB2 -0.00 0.06 0.01 -0.04 2.71 2.74 1x8yA1 ASP 322 HB3 -0.00 -0.01 0.12 -0.04 2.70 2.77 1x8yA1 LEU 323 H -0.00 0.28 -0.45 -0.55 8.37 7.66 1x8yA1 LEU 323 HA -0.00 0.08 0.61 -0.75 4.35 4.28 1x8yA1 LEU 323 HB2 -0.00 0.13 0.18 -0.04 1.64 1.91 1x8yA1 LEU 323 HB3 -0.00 0.05 0.06 -0.04 1.64 1.71 1x8yA1 GLU 324 H -0.00 0.50 -0.05 -0.55 8.60 8.50 1x8yA1 GLU 324 HA -0.00 0.01 0.43 -0.75 4.29 3.98 1x8yA1 GLU 324 HB2 -0.00 0.18 0.23 -0.04 2.09 2.45 1x8yA1 GLU 324 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.95 1x8yA1 ASP 325 H -0.00 0.43 -0.26 -0.55 8.40 8.03 1x8yA1 ASP 325 HA -0.00 0.07 0.54 -0.75 4.63 4.48 1x8yA1 ASP 325 HB2 -0.00 0.06 0.12 -0.04 2.71 2.84 1x8yA1 ASP 325 HB3 -0.00 -0.02 -0.02 -0.04 2.70 2.62 1x8yA1 SER 326 H -0.00 0.39 -0.20 -0.55 8.46 8.10 1x8yA1 SER 326 HA -0.00 0.05 0.52 -0.75 4.49 4.31 1x8yA1 SER 326 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 1x8yA1 SER 326 HB3 -0.00 0.05 0.14 -0.04 3.93 4.07 1x8yA1 LEU 327 H -0.00 0.47 -0.15 -0.55 8.37 8.14 1x8yA1 LEU 327 HA -0.00 0.06 0.67 -0.75 4.35 4.32 1x8yA1 LEU 327 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 1x8yA1 LEU 327 HB3 -0.00 0.04 0.14 -0.04 1.64 1.79 1x8yA1 LEU 327 HG -0.00 -0.03 -0.19 -0.04 1.64 1.38 1x8yA1 LEU 327 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1x8yA1 LEU 327 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.83 1x8yA1 ALA 328 H -0.00 0.52 -0.14 -0.55 8.40 8.23 1x8yA1 ALA 328 HA -0.00 0.02 0.55 -0.75 4.34 4.15 1x8yA1 ALA 328 HB3 -0.00 0.05 0.15 -0.04 1.41 1.57 1x8yA1 ARG 329 H -0.00 0.28 -0.35 -0.55 8.46 7.84 1x8yA1 ARG 329 HA -0.00 0.06 0.48 -0.75 4.34 4.13 1x8yA1 ARG 329 HB2 -0.00 0.12 0.12 -0.04 1.90 2.10 1x8yA1 ARG 329 HB3 -0.00 0.04 0.15 -0.04 1.80 1.95 1x8yA1 ARG 329 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.52 1x8yA1 ARG 329 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 1x8yA1 ARG 329 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1x8yA1 ARG 329 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1x8yA1 GLU 330 H -0.00 0.49 -0.15 -0.55 8.60 8.40 1x8yA1 GLU 330 HA -0.00 0.02 0.52 -0.75 4.29 4.08 1x8yA1 GLU 330 HB2 -0.00 0.28 0.27 -0.04 2.09 2.60 1x8yA1 GLU 330 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 1x8yA1 GLU 330 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1x8yA1 GLU 330 HG3 -0.00 -0.06 0.11 -0.04 2.34 2.34 1x8yA1 ARG 331 H -0.00 0.56 -0.11 -0.55 8.46 8.37 1x8yA1 ARG 331 HA -0.00 -0.00 0.44 -0.75 4.34 4.02 1x8yA1 ARG 331 HB2 -0.00 0.14 0.21 -0.04 1.90 2.21 1x8yA1 ARG 331 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.72 1x8yA1 ARG 331 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 1x8yA1 ARG 331 HG3 -0.00 -0.02 0.09 -0.04 1.67 1.69 1x8yA1 ARG 331 HD2 -0.00 0.08 -0.11 -0.04 3.22 3.15 1x8yA1 ARG 331 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1x8yA1 ASP 332 H -0.00 0.53 -0.19 -0.55 8.40 8.19 1x8yA1 ASP 332 HA -0.00 -0.01 0.41 -0.75 4.63 4.28 1x8yA1 ASP 332 HB2 0.00 0.07 0.15 -0.04 2.71 2.89 1x8yA1 ASP 332 HB3 -0.00 0.10 0.16 -0.04 2.70 2.93 1x8yA1 THR 333 H -0.00 0.52 -0.19 -0.55 8.28 8.07 1x8yA1 THR 333 HA -0.00 0.01 0.44 -0.75 4.39 4.08 1x8yA1 THR 333 HB -0.00 0.08 0.24 -0.04 4.32 4.60 1x8yA1 THR 333 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 1x8yA1 SER 334 H -0.00 0.74 0.01 -0.55 8.46 8.67 1x8yA1 SER 334 HA -0.00 -0.00 0.39 -0.75 4.49 4.13 1x8yA1 SER 334 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1x8yA1 SER 334 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 1x8yA1 ARG 335 H -0.00 0.60 -0.10 -0.55 8.46 8.41 1x8yA1 ARG 335 HA -0.00 0.01 0.52 -0.75 4.34 4.12 1x8yA1 ARG 335 HB2 -0.00 0.10 0.13 -0.04 1.90 2.08 1x8yA1 ARG 335 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.75 1x8yA1 ARG 335 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1x8yA1 ARG 335 HG3 -0.00 0.09 0.11 -0.04 1.67 1.83 1x8yA1 ARG 335 HD2 -0.00 0.02 -0.11 -0.04 3.22 3.09 1x8yA1 ARG 335 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1x8yA1 ARG 336 H -0.00 0.54 -0.11 -0.55 8.46 8.34 1x8yA1 ARG 336 HA 0.00 0.03 0.59 -0.75 4.34 4.20 1x8yA1 ARG 336 HB2 0.00 0.13 0.20 -0.04 1.90 2.19 1x8yA1 ARG 336 HB3 0.00 -0.06 0.06 -0.04 1.80 1.75 1x8yA1 ARG 336 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 1x8yA1 ARG 336 HG3 0.00 0.25 0.15 -0.04 1.67 2.03 1x8yA1 ARG 336 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1x8yA1 ARG 336 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1x8yA1 LEU 337 H -0.00 0.62 -0.04 -0.55 8.37 8.40 1x8yA1 LEU 337 HA -0.00 0.00 0.52 -0.75 4.35 4.12 1x8yA1 LEU 337 HB2 -0.00 0.05 0.14 -0.04 1.64 1.80 1x8yA1 LEU 337 HB3 -0.00 0.07 0.20 -0.04 1.64 1.87 1x8yA1 LEU 337 HG -0.00 -0.02 -0.15 -0.04 1.64 1.42 1x8yA1 LEU 337 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 1x8yA1 LEU 337 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1x8yA1 LEU 338 H -0.00 0.75 0.02 -0.55 8.37 8.59 1x8yA1 LEU 338 HA -0.00 -0.03 0.45 -0.75 4.35 4.01 1x8yA1 LEU 338 HB2 -0.00 0.31 0.26 -0.04 1.64 2.16 1x8yA1 LEU 338 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.61 1x8yA1 LEU 338 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 1x8yA1 LEU 338 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.91 1x8yA1 LEU 338 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 1x8yA1 ALA 339 H -0.00 0.57 -0.27 -0.55 8.40 8.15 1x8yA1 ALA 339 HA -0.00 -0.03 0.49 -0.75 4.34 4.05 1x8yA1 ALA 339 HB3 0.00 0.05 0.17 -0.04 1.41 1.58 1x8yA1 GLU 340 H 0.00 0.58 -0.05 -0.55 8.60 8.58 1x8yA1 GLU 340 HA 0.00 -0.03 0.47 -0.75 4.29 3.97 1x8yA1 GLU 340 HB2 0.00 0.18 0.23 -0.04 2.09 2.47 1x8yA1 GLU 340 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1x8yA1 GLU 340 HG2 0.00 -0.06 0.07 -0.04 2.34 2.31 1x8yA1 GLU 340 HG3 0.00 0.16 0.12 -0.04 2.34 2.58 1x8yA1 LYS 341 H -0.00 0.56 -0.12 -0.55 8.42 8.30 1x8yA1 LYS 341 HA -0.00 -0.01 0.45 -0.75 4.32 4.01 1x8yA1 LYS 341 HB2 -0.00 0.11 0.18 -0.04 1.87 2.13 1x8yA1 LYS 341 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1x8yA1 LYS 341 HG2 -0.00 0.25 0.02 -0.04 1.46 1.68 1x8yA1 LYS 341 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1x8yA1 LYS 341 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1x8yA1 LYS 341 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1x8yA1 LYS 341 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1x8yA1 LYS 341 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1x8yA1 GLU 342 H -0.00 0.67 -0.01 -0.55 8.60 8.72 1x8yA1 GLU 342 HA -0.00 -0.02 0.47 -0.75 4.29 3.99 1x8yA1 GLU 342 HB2 -0.00 0.13 0.15 -0.04 2.09 2.33 1x8yA1 GLU 342 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1x8yA1 GLU 342 HG2 -0.00 0.19 0.10 -0.04 2.34 2.58 1x8yA1 GLU 342 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.29 1x8yA1 ARG 343 H 0.00 0.58 -0.08 -0.55 8.46 8.40 1x8yA1 ARG 343 HA 0.00 0.02 0.57 -0.75 4.34 4.17 1x8yA1 ARG 343 HB2 0.00 0.05 0.13 -0.04 1.90 2.05 1x8yA1 ARG 343 HB3 0.00 0.11 0.18 -0.04 1.80 2.05 1x8yA1 ARG 343 HG2 0.00 -0.07 -0.00 -0.04 1.67 1.56 1x8yA1 ARG 343 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1x8yA1 ARG 343 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1x8yA1 ARG 343 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1x8yA1 GLU 344 H 0.00 0.67 -0.04 -0.55 8.60 8.68 1x8yA1 GLU 344 HA 0.00 -0.01 0.43 -0.75 4.29 3.95 1x8yA1 GLU 344 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 1x8yA1 GLU 344 HB3 -0.00 0.12 0.20 -0.04 1.99 2.27 1x8yA1 GLU 344 HG2 -0.00 -0.04 -0.06 -0.04 2.34 2.20 1x8yA1 GLU 344 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 1x8yA1 MET 345 H -0.00 0.65 -0.04 -0.55 8.47 8.53 1x8yA1 MET 345 HA -0.00 0.00 0.53 -0.75 4.52 4.30 1x8yA1 MET 345 HB2 -0.00 0.09 0.19 -0.04 2.15 2.39 1x8yA1 MET 345 HB3 -0.00 -0.05 0.01 -0.04 2.03 1.95 1x8yA1 MET 345 HG2 -0.00 -0.06 0.06 -0.04 2.63 2.59 1x8yA1 MET 345 HG3 -0.00 0.09 0.07 -0.04 2.56 2.68 1x8yA1 MET 345 HE3 -0.00 -0.00 -0.18 -0.04 2.10 1.88 1x8yA1 ALA 346 H -0.00 0.60 -0.13 -0.55 8.40 8.32 1x8yA1 ALA 346 HA -0.00 -0.00 0.54 -0.75 4.34 4.12 1x8yA1 ALA 346 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1x8yA1 GLU 347 H 0.00 0.57 -0.11 -0.55 8.60 8.51 1x8yA1 GLU 347 HA 0.00 0.01 0.55 -0.75 4.29 4.09 1x8yA1 GLU 347 HB2 0.00 0.16 0.20 -0.04 2.09 2.41 1x8yA1 GLU 347 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 1x8yA1 GLU 347 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1x8yA1 GLU 347 HG3 0.00 0.19 0.09 -0.04 2.34 2.58 1x8yA1 MET 348 H 0.00 0.58 -0.08 -0.55 8.47 8.42 1x8yA1 MET 348 HA 0.00 -0.01 0.51 -0.75 4.52 4.27 1x8yA1 MET 348 HB2 -0.00 0.14 0.28 -0.04 2.15 2.53 1x8yA1 MET 348 HB3 -0.00 -0.05 0.02 -0.04 2.03 1.96 1x8yA1 MET 348 HG2 -0.00 -0.06 0.06 -0.04 2.63 2.59 1x8yA1 MET 348 HG3 -0.00 0.03 0.08 -0.04 2.56 2.63 1x8yA1 MET 348 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 1x8yA1 ARG 349 H -0.00 0.70 -0.00 -0.55 8.46 8.60 1x8yA1 ARG 349 HA -0.00 -0.01 0.44 -0.75 4.34 4.02 1x8yA1 ARG 349 HB2 -0.00 0.10 0.18 -0.04 1.90 2.14 1x8yA1 ARG 349 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 1x8yA1 ARG 349 HG2 -0.00 -0.06 0.06 -0.04 1.67 1.63 1x8yA1 ARG 349 HG3 -0.00 0.18 0.10 -0.04 1.67 1.91 1x8yA1 ARG 349 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 1x8yA1 ARG 349 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1x8yA1 ALA 350 H 0.00 0.45 -0.35 -0.55 8.40 7.95 1x8yA1 ALA 350 HA 0.00 0.02 0.56 -0.75 4.34 4.17 1x8yA1 ALA 350 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1x8yA1 ARG 351 H 0.00 0.58 0.01 -0.55 8.46 8.51 1x8yA1 ARG 351 HA 0.01 -0.00 0.48 -0.75 4.34 4.07 1x8yA1 ARG 351 HB2 0.00 0.14 0.22 -0.04 1.90 2.22 1x8yA1 ARG 351 HB3 0.00 -0.05 0.01 -0.04 1.80 1.73 1x8yA1 ARG 351 HG2 0.00 -0.05 0.07 -0.04 1.67 1.65 1x8yA1 ARG 351 HG3 0.00 0.13 0.09 -0.04 1.67 1.85 1x8yA1 ARG 351 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 1x8yA1 ARG 351 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 1x8yA1 MET 352 H 0.00 0.62 -0.13 -0.55 8.47 8.42 1x8yA1 MET 352 HA -0.00 0.00 0.45 -0.75 4.52 4.22 1x8yA1 MET 352 HB2 -0.00 0.00 0.17 -0.04 2.15 2.27 1x8yA1 MET 352 HB3 -0.01 0.00 0.01 -0.04 2.03 1.99 1x8yA1 MET 352 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.56 1x8yA1 MET 352 HG3 -0.00 0.10 0.06 -0.04 2.56 2.67 1x8yA1 MET 352 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1x8yA1 GLN 353 H 0.00 0.54 -0.12 -0.55 8.47 8.35 1x8yA1 GLN 353 HA 0.00 0.00 0.53 -0.75 4.36 4.14 1x8yA1 GLN 353 HB2 0.00 0.10 0.19 -0.04 2.15 2.40 1x8yA1 GLN 353 HB3 0.01 0.10 0.18 -0.04 2.02 2.27 1x8yA1 GLN 353 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 1x8yA1 GLN 353 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 1x8yA1 GLN 353 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 1x8yA1 GLN 353 HE22 0.00 0.05 0.04 -0.04 7.69 7.74 1x8yA1 GLN 354 H 0.01 0.62 -0.07 -0.55 8.47 8.48 1x8yA1 GLN 354 HA 0.01 -0.00 0.45 -0.75 4.36 4.07 1x8yA1 GLN 354 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 1x8yA1 GLN 354 HB3 0.01 0.11 0.18 -0.04 2.02 2.28 1x8yA1 GLN 354 HG2 0.02 -0.05 -0.13 -0.04 2.40 2.19 1x8yA1 GLN 354 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 1x8yA1 GLN 354 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1x8yA1 GLN 354 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1x8yA1 GLN 355 H 0.01 0.64 -0.15 -0.55 8.47 8.43 1x8yA1 GLN 355 HA 0.04 -0.03 0.53 -0.75 4.36 4.14 1x8yA1 GLN 355 HB2 0.02 0.14 0.17 -0.04 2.15 2.44 1x8yA1 GLN 355 HB3 0.01 0.12 0.17 -0.04 2.02 2.28 1x8yA1 GLN 355 HG2 0.01 -0.00 0.02 -0.04 2.40 2.38 1x8yA1 GLN 355 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.31 1x8yA1 GLN 355 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 1x8yA1 GLN 355 HE22 0.02 0.07 0.03 -0.04 7.69 7.76 1x8yA1 LEU 356 H 0.02 0.61 -0.07 -0.55 8.37 8.38 1x8yA1 LEU 356 HA 0.03 0.01 0.57 -0.75 4.35 4.21 1x8yA1 LEU 356 HB2 0.01 0.15 0.18 -0.04 1.64 1.94 1x8yA1 LEU 356 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 1x8yA1 LEU 356 HG -0.02 0.09 0.07 -0.04 1.64 1.73 1x8yA1 LEU 356 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1x8yA1 LEU 356 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 1x8yA1 ASP 357 H 0.04 0.46 -0.22 -0.55 8.40 8.13 1x8yA1 ASP 357 HA 0.04 0.03 0.53 -0.75 4.63 4.48 1x8yA1 ASP 357 HB2 0.02 0.19 0.23 -0.04 2.71 3.11 1x8yA1 ASP 357 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 1x8yA1 GLU 358 H 0.05 0.59 0.03 -0.55 8.60 8.73 1x8yA1 GLU 358 HA 0.02 0.02 0.52 -0.75 4.29 4.10 1x8yA1 GLU 358 HB2 0.05 0.10 0.19 -0.04 2.09 2.38 1x8yA1 GLU 358 HB3 0.03 -0.04 0.04 -0.04 1.99 1.97 1x8yA1 GLU 358 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1x8yA1 GLU 358 HG3 0.02 0.06 0.08 -0.04 2.34 2.46 1x8yA1 TYR 359 H 0.16 0.51 -0.18 -0.55 8.29 8.24 1x8yA1 TYR 359 HA 0.00 0.02 0.57 -0.75 4.56 4.39 1x8yA1 TYR 359 HB2 0.00 0.10 0.17 -0.04 3.06 3.29 1x8yA1 TYR 359 HB3 0.00 0.12 0.17 -0.04 2.98 3.23 1x8yA1 TYR 359 HD2 0.00 0.03 -0.11 -0.04 7.15 7.03 1x8yA1 TYR 359 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1x8yA1 GLN 360 H 0.16 0.51 -0.15 -0.55 8.47 8.45 1x8yA1 GLN 360 HA 0.08 -0.01 0.46 -0.75 4.36 4.13 1x8yA1 GLN 360 HB2 0.10 0.12 0.20 -0.04 2.15 2.53 1x8yA1 GLN 360 HB3 0.05 0.13 0.16 -0.04 2.02 2.32 1x8yA1 GLN 360 HG2 0.04 0.00 0.03 -0.04 2.40 2.43 1x8yA1 GLN 360 HG3 0.03 -0.03 -0.07 -0.04 2.39 2.28 1x8yA1 GLN 360 HE21 0.09 -0.02 0.02 -0.04 6.97 7.02 1x8yA1 GLN 360 HE22 0.09 0.06 0.05 -0.04 7.69 7.84 1x8yA1 GLU 361 H 0.01 0.48 -0.24 -0.55 8.60 8.31 1x8yA1 GLU 361 HA -0.01 0.02 0.54 -0.75 4.29 4.08 1x8yA1 GLU 361 HB2 0.00 0.04 0.14 -0.04 2.09 2.24 1x8yA1 GLU 361 HB3 -0.01 0.13 0.21 -0.04 1.99 2.28 1x8yA1 GLU 361 HG2 -0.02 -0.01 -0.16 -0.04 2.34 2.12 1x8yA1 GLU 361 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.30 1x8yA1 LEU 362 H -0.08 0.59 -0.06 -0.55 8.37 8.28 1x8yA1 LEU 362 HA -0.07 0.01 0.58 -0.75 4.35 4.11 1x8yA1 LEU 362 HB2 -0.09 0.05 0.17 -0.04 1.64 1.73 1x8yA1 LEU 362 HB3 -0.25 0.11 0.21 -0.04 1.64 1.68 1x8yA1 LEU 362 HG -0.15 -0.05 -0.10 -0.04 1.64 1.31 1x8yA1 LEU 362 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 1x8yA1 LEU 362 HD23 -0.10 -0.00 0.01 -0.04 0.89 0.76 1x8yA1 LEU 363 H -0.22 0.70 -0.05 -0.55 8.37 8.26 1x8yA1 LEU 363 HA -0.16 -0.01 0.41 -0.75 4.35 3.84 1x8yA1 LEU 363 HB2 -0.31 0.03 0.10 -0.04 1.64 1.42 1x8yA1 LEU 363 HB3 -0.07 0.11 0.16 -0.04 1.64 1.81 1x8yA1 LEU 363 HG -0.01 -0.02 -0.15 -0.04 1.64 1.41 1x8yA1 LEU 363 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.89 1x8yA1 LEU 363 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.94 1x8yA1 ASP 364 H -0.05 0.51 -0.23 -0.55 8.40 8.09 1x8yA1 ASP 364 HA -0.01 0.01 0.51 -0.75 4.63 4.38 1x8yA1 ASP 364 HB2 -0.02 0.16 0.18 -0.04 2.71 2.99 1x8yA1 ASP 364 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.61 1x8yA1 ILE 365 H -0.04 0.45 -0.13 -0.55 8.25 7.98 1x8yA1 ILE 365 HA -0.01 0.01 0.55 -0.75 4.18 3.97 1x8yA1 ILE 365 HB -0.04 0.15 0.27 -0.04 1.89 2.22 1x8yA1 ILE 365 HG12 -0.01 -0.05 0.07 -0.04 1.49 1.45 1x8yA1 ILE 365 HG13 -0.02 0.05 0.10 -0.04 1.21 1.30 1x8yA1 ILE 365 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1x8yA1 ILE 365 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 1x8yA1 LYS 366 H -0.05 0.71 -0.02 -0.55 8.42 8.51 1x8yA1 LYS 366 HA -0.03 -0.03 0.38 -0.75 4.32 3.89 1x8yA1 LYS 366 HB2 -0.07 0.06 0.13 -0.04 1.87 1.95 1x8yA1 LYS 366 HB3 -0.05 0.13 0.18 -0.04 1.79 2.01 1x8yA1 LYS 366 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 1x8yA1 LYS 366 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 1x8yA1 LYS 366 HD2 -0.02 0.05 -0.09 -0.04 1.69 1.60 1x8yA1 LYS 366 HD3 -0.02 -0.07 -0.36 -0.04 1.68 1.19 1x8yA1 LYS 366 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1x8yA1 LYS 366 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1x8yA1 LEU 367 H -0.02 0.62 -0.13 -0.55 8.37 8.30 1x8yA1 LEU 367 HA 0.00 -0.00 0.45 -0.75 4.35 4.05 1x8yA1 LEU 367 HB2 0.00 0.10 0.14 -0.04 1.64 1.85 1x8yA1 LEU 367 HB3 0.01 -0.06 0.07 -0.04 1.64 1.63 1x8yA1 LEU 367 HG -0.01 0.18 0.11 -0.04 1.64 1.88 1x8yA1 LEU 367 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1x8yA1 LEU 367 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 1x8yA1 ALA 368 H -0.00 0.48 -0.22 -0.55 8.40 8.11 1x8yA1 ALA 368 HA 0.01 0.01 0.62 -0.75 4.34 4.23 1x8yA1 ALA 368 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 1x8yA1 LEU 369 H -0.00 0.57 0.00 -0.55 8.37 8.40 1x8yA1 LEU 369 HA 0.02 -0.00 0.56 -0.75 4.35 4.17 1x8yA1 LEU 369 HB2 -0.01 0.18 0.18 -0.04 1.64 1.95 1x8yA1 LEU 369 HB3 0.00 -0.06 0.04 -0.04 1.64 1.59 1x8yA1 LEU 369 HG -0.00 0.23 0.04 -0.04 1.64 1.87 1x8yA1 LEU 369 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.85 1x8yA1 LEU 369 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 1x8yA1 ASP 370 H -0.01 0.56 -0.09 -0.55 8.40 8.31 1x8yA1 ASP 370 HA -0.08 0.00 0.47 -0.75 4.63 4.27 1x8yA1 ASP 370 HB2 0.01 0.18 0.21 -0.04 2.71 3.07 1x8yA1 ASP 370 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.61 1x8yA1 MET 371 H 0.04 0.41 -0.23 -0.55 8.47 8.14 1x8yA1 MET 371 HA 0.21 0.01 0.55 -0.75 4.52 4.54 1x8yA1 MET 371 HB2 0.02 0.17 0.23 -0.04 2.15 2.53 1x8yA1 MET 371 HB3 0.03 -0.05 0.02 -0.04 2.03 1.98 1x8yA1 MET 371 HG2 0.09 -0.06 0.07 -0.04 2.63 2.69 1x8yA1 MET 371 HG3 0.05 0.23 0.14 -0.04 2.56 2.94 1x8yA1 MET 371 HE3 0.00 -0.01 0.02 -0.04 2.10 2.06 1x8yA1 GLU 372 H 0.01 0.61 0.02 -0.55 8.60 8.69 1x8yA1 GLU 372 HA -0.11 -0.00 0.56 -0.75 4.29 3.98 1x8yA1 GLU 372 HB2 0.06 0.11 0.18 -0.04 2.09 2.40 1x8yA1 GLU 372 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 1x8yA1 GLU 372 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.27 1x8yA1 GLU 372 HG3 -0.00 0.23 0.10 -0.04 2.34 2.63 1x8yA1 ILE 373 H 0.02 0.59 -0.20 -0.55 8.25 8.11 1x8yA1 ILE 373 HA 0.21 -0.01 0.52 -0.75 4.18 4.15 1x8yA1 ILE 373 HB -0.07 0.15 0.21 -0.04 1.89 2.13 1x8yA1 ILE 373 HG12 0.04 -0.05 0.03 -0.04 1.49 1.48 1x8yA1 ILE 373 HG13 0.09 -0.02 0.01 -0.04 1.21 1.25 1x8yA1 ILE 373 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1x8yA1 ILE 373 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1x8yA1 HIS 374 H -0.07 0.57 -0.02 -0.55 8.41 8.34 1x8yA1 HIS 374 HA 0.02 -0.02 0.49 -0.75 4.63 4.37 1x8yA1 HIS 374 HB2 -0.01 0.21 0.27 -0.04 3.26 3.69 1x8yA1 HIS 374 HB3 -0.01 -0.06 0.01 -0.04 3.20 3.10 1x8yA1 HIS 374 HD2 -0.00 -0.04 -0.11 -0.04 6.97 6.78 1x8yA1 HIS 374 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1x8yA1 ALA 375 H 0.03 0.52 -0.19 -0.55 8.40 8.21 1x8yA1 ALA 375 HA -0.01 -0.00 0.48 -0.75 4.34 4.05 1x8yA1 ALA 375 HB3 -0.16 0.03 0.12 -0.04 1.41 1.35 1x8yA1 TYR 376 H -0.06 0.62 0.00 -0.55 8.29 8.31 1x8yA1 TYR 376 HA 0.01 0.00 0.54 -0.75 4.56 4.36 1x8yA1 TYR 376 HB2 -0.00 0.10 0.18 -0.04 3.06 3.29 1x8yA1 TYR 376 HB3 -0.00 -0.05 0.01 -0.04 2.98 2.90 1x8yA1 TYR 376 HD2 -0.00 -0.02 -0.04 -0.04 7.15 7.05 1x8yA1 TYR 376 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.75 1x8yA1 ARG 377 H 0.12 0.67 -0.14 -0.55 8.46 8.56 1x8yA1 ARG 377 HA 0.07 -0.01 0.46 -0.75 4.34 4.11 1x8yA1 ARG 377 HB2 0.09 0.20 0.27 -0.04 1.90 2.42 1x8yA1 ARG 377 HB3 0.07 -0.03 0.01 -0.04 1.80 1.81 1x8yA1 ARG 377 HG2 0.04 -0.05 0.04 -0.04 1.67 1.66 1x8yA1 ARG 377 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 1x8yA1 ARG 377 HD2 0.09 0.01 0.01 -0.04 3.22 3.28 1x8yA1 ARG 377 HD3 0.06 -0.03 -0.00 -0.04 3.22 3.20 1x8yA1 LYS 378 H 0.06 0.60 -0.02 -0.55 8.42 8.51 1x8yA1 LYS 378 HA 0.03 -0.03 0.41 -0.75 4.32 3.99 1x8yA1 LYS 378 HB2 0.01 0.14 0.18 -0.04 1.87 2.16 1x8yA1 LYS 378 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1x8yA1 LYS 378 HG2 0.03 -0.06 0.09 -0.04 1.46 1.47 1x8yA1 LYS 378 HG3 0.03 0.13 0.06 -0.04 1.46 1.64 1x8yA1 LYS 378 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1x8yA1 LYS 378 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 1x8yA1 LYS 378 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1x8yA1 LYS 378 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1x8yA1 LEU 379 H 0.04 0.54 -0.11 -0.55 8.37 8.29 1x8yA1 LEU 379 HA 0.03 0.01 0.53 -0.75 4.35 4.16 1x8yA1 LEU 379 HB2 0.09 0.12 0.20 -0.04 1.64 2.01 1x8yA1 LEU 379 HB3 0.06 -0.04 0.01 -0.04 1.64 1.63 1x8yA1 LEU 379 HG 0.00 0.10 0.08 -0.04 1.64 1.78 1x8yA1 LEU 379 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 1x8yA1 LEU 379 HD23 0.01 -0.02 0.03 -0.04 0.89 0.88 1x8yA1 LEU 380 H 0.07 0.64 -0.08 -0.55 8.37 8.45 1x8yA1 LEU 380 HA 0.03 -0.01 0.52 -0.75 4.35 4.13 1x8yA1 LEU 380 HB2 0.06 0.19 0.21 -0.04 1.64 2.05 1x8yA1 LEU 380 HB3 0.03 0.04 0.12 -0.04 1.64 1.79 1x8yA1 LEU 380 HG 0.02 -0.03 0.03 -0.04 1.64 1.61 1x8yA1 LEU 380 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 1x8yA1 LEU 380 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1x8yA1 GLU 381 H 0.03 0.65 -0.07 -0.55 8.60 8.67 1x8yA1 GLU 381 HA 0.02 -0.02 0.43 -0.75 4.29 3.97 1x8yA1 GLU 381 HB2 0.02 0.15 0.18 -0.04 2.09 2.40 1x8yA1 GLU 381 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.88 1x8yA1 GLU 381 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 1x8yA1 GLU 381 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 1x8yA1 GLY 382 H 0.02 0.46 -0.15 -0.55 8.43 8.21 1x8yA1 GLY 382 HA2 0.01 0.00 0.49 -0.51 4.01 4.00 1x8yA1 GLY 382 HA3 0.01 0.03 0.32 -0.51 4.01 3.87 1x8yA1 GLU 383 H 0.02 0.34 -0.19 -0.55 8.60 8.22 1x8yA1 GLU 383 HA 0.01 0.01 0.46 -0.75 4.29 4.02 1x8yA1 GLU 383 HB2 0.02 0.09 0.22 -0.04 2.09 2.38 1x8yA1 GLU 383 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1x8yA1 GLU 383 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 1x8yA1 GLU 383 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1x8yA1 GLU 384 H 0.01 0.34 -0.12 -0.55 8.60 8.29 1x8yA1 GLU 384 HA 0.01 0.11 0.49 -0.75 4.29 4.14 1x8yA1 GLU 384 HB2 0.01 0.02 0.04 -0.04 2.09 2.13 1x8yA1 GLU 384 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 1x8yA1 GLU 384 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1x8yA1 GLU 384 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 1x8yA1 GLU 385 H 0.01 0.33 -0.15 -0.55 8.60 8.24 1x8yA1 GLU 385 HA 0.01 -0.11 0.38 -0.75 4.29 3.81 1x8yA1 GLU 385 HB2 0.01 -0.15 0.08 -0.04 2.09 1.99 1x8yA1 GLU 385 HB3 0.01 0.32 0.21 -0.04 1.99 2.49 1x8yA1 GLU 385 HG2 0.01 0.05 0.11 -0.04 2.34 2.46 1x8yA1 GLU 385 HG3 0.01 0.06 -0.02 -0.04 2.34 2.34 1x8yA1 ARG 386 H 0.00 0.02 0.10 -0.55 8.46 8.03 1x8yA1 ARG 386 HA 0.00 0.27 0.48 -0.75 4.34 4.33 1x8yA1 ARG 386 HB2 0.00 -0.05 0.11 -0.04 1.90 1.93 1x8yA1 ARG 386 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1x8yA1 ARG 386 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 1x8yA1 ARG 386 HG3 0.00 0.11 0.02 -0.04 1.67 1.76 1x8yA1 ARG 386 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 1x8yA1 ARG 386 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16