============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 18.703 -5.014 97.569 -99.200 -91.000 HIS 9 0.900 11.695 -8.237 103.008 -99.200 -91.000 PHE 19 1.000 21.925 -19.257 101.795 -99.200 -91.000 PHE 20 1.000 25.546 -16.882 109.022 -99.200 -91.000 PHE 22 1.000 26.346 -5.987 102.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bweA1 LEU 326 HA -0.07 -0.02 0.15 -0.75 4.35 3.65 2bweA1 LEU 326 HB2 -0.03 0.02 0.02 -0.04 1.64 1.61 2bweA1 LEU 326 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 2bweA1 LEU 326 HG -0.01 -0.13 -0.07 -0.04 1.64 1.39 2bweA1 LEU 326 HD13 -0.01 0.01 -0.34 -0.04 0.93 0.56 2bweA1 LEU 326 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2bweA1 ASP 327 H -0.00 0.03 0.06 -0.55 8.40 7.94 2bweA1 ASP 327 HA 0.03 0.10 0.42 -0.75 4.63 4.41 2bweA1 ASP 327 HB2 0.01 0.06 0.15 -0.04 2.71 2.88 2bweA1 ASP 327 HB3 0.01 0.02 0.12 -0.04 2.70 2.81 2bweA1 PRO 328 HA -0.01 0.12 -0.01 -0.51 4.44 4.02 2bweA1 PRO 328 HB2 0.29 0.01 0.00 -0.04 2.28 2.54 2bweA1 PRO 328 HB3 0.16 0.07 0.03 -0.04 2.02 2.24 2bweA1 PRO 328 HG2 0.19 0.05 0.06 -0.04 2.03 2.29 2bweA1 PRO 328 HG3 0.09 0.11 0.08 -0.04 2.03 2.27 2bweA1 PRO 328 HD2 0.12 0.07 0.10 -0.04 3.68 3.93 2bweA1 PRO 328 HD3 0.06 0.16 0.22 -0.04 3.65 4.05 2bweA1 GLU 329 H 0.19 0.13 -0.10 -0.55 8.60 8.27 2bweA1 GLU 329 HA 0.27 0.06 0.29 -0.75 4.29 4.15 2bweA1 GLU 329 HB2 0.07 -0.02 -0.01 -0.04 2.09 2.09 2bweA1 GLU 329 HB3 0.06 0.05 -0.07 -0.04 1.99 2.00 2bweA1 GLU 329 HG2 -0.09 0.05 -0.01 -0.04 2.34 2.24 2bweA1 GLU 329 HG3 0.16 -0.01 -0.00 -0.04 2.34 2.45 2bweA1 GLU 330 H 0.05 0.16 -0.22 -0.55 8.60 8.05 2bweA1 GLU 330 HA 0.03 0.05 0.61 -0.75 4.29 4.22 2bweA1 GLU 330 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 2bweA1 GLU 330 HB3 -0.01 0.09 -0.00 -0.04 1.99 2.04 2bweA1 GLU 330 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2bweA1 GLU 330 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2bweA1 ARG 331 H -0.06 0.51 -0.14 -0.55 8.46 8.22 2bweA1 ARG 331 HA -0.11 0.06 0.27 -0.75 4.34 3.80 2bweA1 ARG 331 HB2 -0.21 0.07 -0.10 -0.04 1.90 1.62 2bweA1 ARG 331 HB3 -0.53 -0.05 -0.09 -0.04 1.80 1.09 2bweA1 ARG 331 HG2 -0.42 -0.03 -0.13 -0.04 1.67 1.05 2bweA1 ARG 331 HG3 -0.23 0.01 -0.02 -0.04 1.67 1.39 2bweA1 ARG 331 HD2 -0.62 -0.00 -0.13 -0.04 3.22 2.42 2bweA1 ARG 331 HD3 -1.51 -0.04 -0.17 -0.04 3.22 1.45 2bweA1 TYR 332 H -0.03 0.74 -0.08 -0.55 8.29 8.37 2bweA1 TYR 332 HA 0.04 0.19 0.84 -0.75 4.56 4.88 2bweA1 TYR 332 HB2 0.01 0.08 0.03 -0.04 3.06 3.14 2bweA1 TYR 332 HB3 -0.02 -0.14 0.14 -0.04 2.98 2.92 2bweA1 TYR 332 HD2 -0.01 -0.00 -0.04 -0.04 7.15 7.05 2bweA1 TYR 332 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.68 2bweA1 GLU 333 H 0.08 0.42 -0.56 -0.55 8.60 8.00 2bweA1 GLU 333 HA 0.11 0.07 0.32 -0.75 4.29 4.03 2bweA1 GLU 333 HB2 0.07 0.23 0.21 -0.04 2.09 2.55 2bweA1 GLU 333 HB3 0.08 -0.09 0.16 -0.04 1.99 2.11 2bweA1 GLU 333 HG2 0.07 -0.07 -0.16 -0.04 2.34 2.14 2bweA1 GLU 333 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 2bweA1 HIS 334 H 0.19 0.20 -0.03 -0.55 8.41 8.22 2bweA1 HIS 334 HA 0.05 0.05 0.35 -0.75 4.63 4.32 2bweA1 HIS 334 HB2 0.03 0.03 0.11 -0.04 3.26 3.39 2bweA1 HIS 334 HB3 0.04 0.04 0.13 -0.04 3.20 3.36 2bweA1 HIS 334 HD2 0.03 -0.00 -0.02 -0.04 6.97 6.93 2bweA1 HIS 334 HE1 0.03 0.02 0.00 -0.04 7.75 7.76 2bweA1 GLN 335 H -0.10 0.14 -0.45 -0.55 8.47 7.51 2bweA1 GLN 335 HA -0.46 0.02 0.42 -0.75 4.36 3.58 2bweA1 GLN 335 HB2 -0.03 0.08 0.08 -0.04 2.15 2.24 2bweA1 GLN 335 HB3 -0.15 -0.05 -0.04 -0.04 2.02 1.75 2bweA1 GLN 335 HG2 -0.03 0.27 0.07 -0.04 2.40 2.68 2bweA1 GLN 335 HG3 -0.39 -0.10 0.02 -0.04 2.39 1.88 2bweA1 GLN 335 HE21 0.27 0.05 0.07 -0.04 6.97 7.31 2bweA1 GLN 335 HE22 0.20 0.28 0.14 -0.04 7.69 8.26 2bweA1 LEU 336 H 0.03 0.90 0.12 -0.55 8.37 8.87 2bweA1 LEU 336 HA 0.02 -0.03 0.39 -0.75 4.35 3.97 2bweA1 LEU 336 HB2 0.11 0.18 0.12 -0.04 1.64 2.01 2bweA1 LEU 336 HB3 0.14 -0.06 -0.05 -0.04 1.64 1.62 2bweA1 LEU 336 HG 0.11 0.05 -0.01 -0.04 1.64 1.75 2bweA1 LEU 336 HD13 0.29 -0.01 -0.16 -0.04 0.93 1.02 2bweA1 LEU 336 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.85 2bweA1 ARG 337 H 0.02 0.60 -0.33 -0.55 8.46 8.20 2bweA1 ARG 337 HA 0.06 0.00 0.36 -0.75 4.34 4.01 2bweA1 ARG 337 HB2 0.05 0.11 0.06 -0.04 1.90 2.08 2bweA1 ARG 337 HB3 0.04 0.05 0.06 -0.04 1.80 1.91 2bweA1 ARG 337 HG2 0.06 -0.04 0.04 -0.04 1.67 1.69 2bweA1 ARG 337 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.65 2bweA1 ARG 337 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 2bweA1 ARG 337 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.13 2bweA1 GLN 338 H -0.05 0.42 -0.02 -0.55 8.47 8.27 2bweA1 GLN 338 HA 0.02 0.00 0.37 -0.75 4.36 4.00 2bweA1 GLN 338 HB2 -0.09 0.09 0.21 -0.04 2.15 2.32 2bweA1 GLN 338 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 2bweA1 GLN 338 HG2 0.02 -0.03 0.06 -0.04 2.40 2.42 2bweA1 GLN 338 HG3 -0.05 0.20 0.16 -0.04 2.39 2.66 2bweA1 GLN 338 HE21 0.05 -0.06 0.01 -0.04 6.97 6.92 2bweA1 GLN 338 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2bweA1 LEU 339 H -0.02 0.58 -0.14 -0.55 8.37 8.24 2bweA1 LEU 339 HA 0.05 0.00 0.41 -0.75 4.35 4.07 2bweA1 LEU 339 HB2 0.02 0.10 0.12 -0.04 1.64 1.83 2bweA1 LEU 339 HB3 0.04 0.01 -0.01 -0.04 1.64 1.64 2bweA1 LEU 339 HG -0.10 0.06 -0.02 -0.04 1.64 1.54 2bweA1 LEU 339 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.64 2bweA1 LEU 339 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.51 2bweA1 ASN 340 H 0.10 0.67 -0.07 -0.55 8.53 8.69 2bweA1 ASN 340 HA 0.19 0.00 0.23 -0.75 4.76 4.43 2bweA1 ASN 340 HB2 0.13 0.16 0.17 -0.04 2.88 3.30 2bweA1 ASN 340 HB3 0.22 -0.07 -0.06 -0.04 2.79 2.84 2bweA1 ASN 340 HD21 0.20 -0.14 -0.06 -0.04 7.03 6.99 2bweA1 ASN 340 HD22 0.14 0.48 0.10 -0.04 7.74 8.42 2bweA1 ASP 341 H 0.09 0.69 -0.12 -0.55 8.40 8.51 2bweA1 ASP 341 HA 0.10 -0.02 0.44 -0.75 4.63 4.39 2bweA1 ASP 341 HB2 0.05 0.19 0.17 -0.04 2.71 3.08 2bweA1 ASP 341 HB3 0.05 -0.06 -0.03 -0.04 2.70 2.62 2bweA1 MET 342 H 0.08 0.36 -0.47 -0.55 8.47 7.90 2bweA1 MET 342 HA 0.02 0.08 0.58 -0.75 4.52 4.44 2bweA1 MET 342 HB2 0.24 0.08 0.17 -0.04 2.15 2.60 2bweA1 MET 342 HB3 0.24 -0.07 0.18 -0.04 2.03 2.35 2bweA1 MET 342 HG2 0.07 -0.03 0.03 -0.04 2.63 2.65 2bweA1 MET 342 HG3 0.06 0.04 -0.03 -0.04 2.56 2.59 2bweA1 MET 342 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.06 2bweA1 GLY 343 H -0.11 0.48 -0.61 -0.55 8.43 7.64 2bweA1 GLY 343 HA2 -0.85 0.01 0.27 -0.51 4.01 2.93 2bweA1 GLY 343 HA3 -0.54 0.09 0.54 -0.51 4.01 3.58 2bweA1 PHE 344 H -0.07 0.55 -0.25 -0.55 8.34 8.01 2bweA1 PHE 344 HA -0.25 0.06 0.67 -0.75 4.62 4.35 2bweA1 PHE 344 HB2 -0.09 0.01 0.01 -0.04 3.15 3.03 2bweA1 PHE 344 HB3 -0.08 -0.08 -0.02 -0.04 3.06 2.84 2bweA1 PHE 344 HD2 -0.09 0.02 -0.05 -0.04 7.28 7.11 2bweA1 PHE 344 HE2 -0.07 0.03 -0.07 -0.04 7.38 7.23 2bweA1 PHE 344 HZ -0.06 0.00 -0.05 -0.04 7.32 7.18 2bweA1 PHE 345 H -0.26 0.32 0.12 -0.55 8.34 7.96 2bweA1 PHE 345 HA 0.07 0.14 0.31 -0.75 4.62 4.40 2bweA1 PHE 345 HB2 0.02 -0.00 0.02 -0.04 3.15 3.15 2bweA1 PHE 345 HB3 0.03 -0.05 0.09 -0.04 3.06 3.10 2bweA1 PHE 345 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.13 2bweA1 PHE 345 HE2 -0.02 0.08 0.01 -0.04 7.38 7.41 2bweA1 PHE 345 HZ -0.02 0.01 0.01 -0.04 7.32 7.27 2bweA1 ASP 346 H 0.15 0.14 -0.26 -0.55 8.40 7.87 2bweA1 ASP 346 HA 0.16 0.12 0.64 -0.75 4.63 4.79 2bweA1 ASP 346 HB2 0.10 0.09 0.04 -0.04 2.71 2.90 2bweA1 ASP 346 HB3 0.09 0.04 0.10 -0.04 2.70 2.89 2bweA1 PHE 347 H 0.26 0.22 0.21 -0.55 8.34 8.47 2bweA1 PHE 347 HA 0.05 0.13 0.22 -0.75 4.62 4.27 2bweA1 PHE 347 HB2 0.05 0.13 0.12 -0.04 3.15 3.40 2bweA1 PHE 347 HB3 0.04 -0.07 0.20 -0.04 3.06 3.18 2bweA1 PHE 347 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 2bweA1 PHE 347 HE2 0.05 0.02 -0.07 -0.04 7.38 7.33 2bweA1 PHE 347 HZ 0.05 -0.09 -0.06 -0.04 7.32 7.18 2bweA1 ASP 348 H 0.20 0.13 0.04 -0.55 8.40 8.22 2bweA1 ASP 348 HA -0.16 0.05 0.37 -0.75 4.63 4.14 2bweA1 ASP 348 HB2 0.06 -0.02 0.09 -0.04 2.71 2.80 2bweA1 ASP 348 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 2bweA1 ARG 349 H 0.01 0.05 -0.32 -0.55 8.46 7.65 2bweA1 ARG 349 HA -0.04 0.06 0.41 -0.75 4.34 4.00 2bweA1 ARG 349 HB2 0.03 -0.03 0.02 -0.04 1.90 1.88 2bweA1 ARG 349 HB3 -0.00 0.08 -0.09 -0.04 1.80 1.74 2bweA1 ARG 349 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 2bweA1 ARG 349 HG3 0.01 -0.07 0.00 -0.04 1.67 1.58 2bweA1 ARG 349 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 2bweA1 ARG 349 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 2bweA1 ASN 350 H -0.07 0.50 -0.18 -0.55 8.53 8.24 2bweA1 ASN 350 HA -0.13 0.03 0.29 -0.75 4.76 4.19 2bweA1 ASN 350 HB2 -0.10 0.05 0.14 -0.04 2.88 2.92 2bweA1 ASN 350 HB3 -0.11 -0.08 -0.06 -0.04 2.79 2.50 2bweA1 ASN 350 HD21 0.14 0.55 -0.15 -0.04 7.03 7.53 2bweA1 ASN 350 HD22 0.11 -0.13 -0.18 -0.04 7.74 7.51 2bweA1 VAL 351 H -0.34 0.68 -0.05 -0.55 8.24 7.97 2bweA1 VAL 351 HA -0.34 0.00 0.32 -0.75 4.13 3.35 2bweA1 VAL 351 HB -0.35 0.07 0.09 -0.04 2.12 1.90 2bweA1 VAL 351 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2bweA1 VAL 351 HG23 -0.83 0.03 -0.06 -0.04 0.95 0.05 2bweA1 ALA 352 H -0.16 0.60 -0.06 -0.55 8.40 8.23 2bweA1 ALA 352 HA -0.09 -0.01 0.39 -0.75 4.34 3.88 2bweA1 ALA 352 HB3 -0.07 0.04 0.11 -0.04 1.41 1.44 2bweA1 ALA 353 H -0.14 0.66 -0.21 -0.55 8.40 8.16 2bweA1 ALA 353 HA -0.11 0.04 0.32 -0.75 4.34 3.83 2bweA1 ALA 353 HB3 -0.15 0.03 0.11 -0.04 1.41 1.35 2bweA1 LEU 354 H -0.26 0.53 -0.25 -0.55 8.37 7.85 2bweA1 LEU 354 HA -0.24 -0.01 0.28 -0.75 4.35 3.63 2bweA1 LEU 354 HB2 -0.61 0.15 0.14 -0.04 1.64 1.28 2bweA1 LEU 354 HB3 -0.97 -0.08 -0.08 -0.04 1.64 0.47 2bweA1 LEU 354 HG -0.26 0.05 -0.08 -0.04 1.64 1.31 2bweA1 LEU 354 HD13 -0.32 -0.02 -0.17 -0.04 0.93 0.38 2bweA1 LEU 354 HD23 -0.20 -0.01 -0.26 -0.04 0.89 0.37 2bweA1 ARG 355 H -0.22 0.72 -0.05 -0.55 8.46 8.35 2bweA1 ARG 355 HA 0.02 0.01 0.46 -0.75 4.34 4.07 2bweA1 ARG 355 HB2 -0.06 0.15 0.14 -0.04 1.90 2.09 2bweA1 ARG 355 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 2bweA1 ARG 355 HG2 0.18 -0.04 0.01 -0.04 1.67 1.78 2bweA1 ARG 355 HG3 -0.03 0.16 0.01 -0.04 1.67 1.77 2bweA1 ARG 355 HD2 0.08 -0.06 -0.04 -0.04 3.22 3.16 2bweA1 ARG 355 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 2bweA1 ARG 356 H -0.10 0.37 -0.38 -0.55 8.46 7.79 2bweA1 ARG 356 HA -0.03 0.05 0.34 -0.75 4.34 3.94 2bweA1 ARG 356 HB2 -0.07 0.19 0.13 -0.04 1.90 2.10 2bweA1 ARG 356 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.65 2bweA1 ARG 356 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.57 2bweA1 ARG 356 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.60 2bweA1 ARG 356 HD2 -0.05 0.02 -0.09 -0.04 3.22 3.06 2bweA1 ARG 356 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 2bweA1 SER 357 H -0.09 0.23 -0.30 -0.55 8.46 7.75 2bweA1 SER 357 HA -0.04 0.19 0.74 -0.75 4.49 4.64 2bweA1 SER 357 HB2 -0.05 -0.13 0.15 -0.04 3.95 3.87 2bweA1 SER 357 HB3 -0.08 0.11 -0.07 -0.04 3.93 3.84 2bweA1 GLY 358 H -0.02 0.35 -0.65 -0.55 8.43 7.56 2bweA1 GLY 358 HA2 0.04 0.09 0.30 -0.51 4.01 3.94 2bweA1 GLY 358 HA3 0.02 0.02 0.46 -0.51 4.01 4.01 2bweA1 GLY 359 H -0.05 0.66 -0.09 -0.55 8.43 8.41 2bweA1 GLY 359 HA2 0.02 -0.05 0.24 -0.51 4.01 3.71 2bweA1 GLY 359 HA3 0.16 0.18 0.73 -0.51 4.01 4.57 2bweA1 SER 360 H -0.02 0.40 -0.39 -0.55 8.46 7.90 2bweA1 SER 360 HA 0.02 0.06 0.44 -0.75 4.49 4.25 2bweA1 SER 360 HB2 -0.00 0.15 0.08 -0.04 3.95 4.14 2bweA1 SER 360 HB3 -0.03 0.09 0.18 -0.04 3.93 4.14 2bweA1 VAL 361 H -0.00 0.22 0.22 -0.55 8.24 8.12 2bweA1 VAL 361 HA -0.10 0.09 0.33 -0.75 4.13 3.70 2bweA1 VAL 361 HB -0.02 -0.06 0.15 -0.04 2.12 2.15 2bweA1 VAL 361 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.75 2bweA1 VAL 361 HG23 -0.11 0.04 0.09 -0.04 0.95 0.93 2bweA1 GLN 362 H -0.02 0.10 -0.03 -0.55 8.47 7.97 2bweA1 GLN 362 HA -0.04 0.09 0.38 -0.75 4.36 4.04 2bweA1 GLN 362 HB2 -0.01 0.03 0.11 -0.04 2.15 2.23 2bweA1 GLN 362 HB3 -0.02 -0.07 0.06 -0.04 2.02 1.95 2bweA1 GLN 362 HG2 -0.02 0.02 -0.12 -0.04 2.40 2.24 2bweA1 GLN 362 HG3 -0.03 0.02 -0.09 -0.04 2.39 2.25 2bweA1 GLN 362 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2bweA1 GLN 362 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2bweA1 GLY 363 H -0.04 0.05 -0.37 -0.55 8.43 7.52 2bweA1 GLY 363 HA2 -0.05 0.05 0.37 -0.51 4.01 3.87 2bweA1 GLY 363 HA3 -0.05 0.08 0.27 -0.51 4.01 3.80 2bweA1 ALA 364 H -0.10 0.60 -0.04 -0.55 8.40 8.31 2bweA1 ALA 364 HA -0.13 0.06 0.38 -0.75 4.34 3.90 2bweA1 ALA 364 HB3 -0.17 -0.01 -0.09 -0.04 1.41 1.09 2bweA1 LEU 365 H -0.16 0.71 -0.13 -0.55 8.37 8.24 2bweA1 LEU 365 HA -0.43 0.00 0.42 -0.75 4.35 3.60 2bweA1 LEU 365 HB2 -0.13 0.21 0.12 -0.04 1.64 1.80 2bweA1 LEU 365 HB3 -0.11 0.03 -0.01 -0.04 1.64 1.51 2bweA1 LEU 365 HG -0.15 -0.04 -0.03 -0.04 1.64 1.38 2bweA1 LEU 365 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2bweA1 LEU 365 HD23 -0.31 -0.00 0.01 -0.04 0.89 0.54 2bweA1 ASP 366 H -0.10 0.38 -0.18 -0.55 8.40 7.96 2bweA1 ASP 366 HA -0.06 0.02 0.33 -0.75 4.63 4.17 2bweA1 ASP 366 HB2 -0.05 0.01 0.13 -0.04 2.71 2.76 2bweA1 ASP 366 HB3 -0.06 0.15 0.19 -0.04 2.70 2.93 2bweA1 SER 367 H -0.09 0.55 -0.05 -0.55 8.46 8.33 2bweA1 SER 367 HA -0.06 -0.01 0.48 -0.75 4.49 4.15 2bweA1 SER 367 HB2 -0.11 0.07 0.19 -0.04 3.95 4.07 2bweA1 SER 367 HB3 -0.08 -0.03 -0.04 -0.04 3.93 3.73 2bweA1 LEU 368 H -0.18 0.68 -0.16 -0.55 8.37 8.17 2bweA1 LEU 368 HA -0.07 -0.03 0.40 -0.75 4.35 3.89 2bweA1 LEU 368 HB2 -0.52 0.12 0.17 -0.04 1.64 1.38 2bweA1 LEU 368 HB3 -0.20 -0.08 0.02 -0.04 1.64 1.34 2bweA1 LEU 368 HG -0.21 0.08 0.02 -0.04 1.64 1.50 2bweA1 LEU 368 HD13 -0.50 -0.03 -0.13 -0.04 0.93 0.22 2bweA1 LEU 368 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 2bweA1 LEU 369 H -0.08 0.51 -0.21 -0.55 8.37 8.03 2bweA1 LEU 369 HA 0.07 0.05 0.52 -0.75 4.35 4.23 2bweA1 LEU 369 HB2 -0.01 0.10 0.10 -0.04 1.64 1.78 2bweA1 LEU 369 HB3 0.03 -0.07 0.15 -0.04 1.64 1.71 2bweA1 LEU 369 HG -0.03 0.15 0.04 -0.04 1.64 1.75 2bweA1 LEU 369 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.83 2bweA1 LEU 369 HD23 0.28 -0.01 -0.03 -0.04 0.89 1.09 2bweA1 ASN 370 H -0.02 0.29 -0.40 -0.55 8.53 7.86 2bweA1 ASN 370 HA 0.00 0.13 0.26 -0.75 4.76 4.39 2bweA1 ASN 370 HB2 -0.01 -0.08 -0.08 -0.04 2.88 2.66 2bweA1 ASN 370 HB3 -0.01 -0.04 0.17 -0.04 2.79 2.87 2bweA1 ASN 370 HD21 -0.03 -0.03 -0.14 -0.04 7.03 6.80 2bweA1 ASN 370 HD22 -0.03 -0.06 -0.06 -0.04 7.74 7.55 2bweA1 GLY 371 H -0.02 0.57 0.10 -0.55 8.43 8.54 2bweA1 GLY 371 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.67 2bweA1 GLY 371 HA3 -0.01 0.16 0.59 -0.51 4.01 4.24