============================================================================= 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 28.410 5.118 34.781 -99.200 -91.000 HIS 9 0.900 30.719 8.524 42.307 -99.200 -91.000 PHE 19 1.000 18.728 16.840 35.041 -99.200 -91.000 PHE 20 1.000 13.056 12.752 39.817 -99.200 -91.000 PHE 22 1.000 19.523 2.864 35.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bweE1 LEU 326 HA -0.03 -0.04 0.12 -0.75 4.35 3.65 2bweE1 LEU 326 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 2bweE1 LEU 326 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 2bweE1 LEU 326 HG -0.01 0.00 0.03 -0.04 1.64 1.62 2bweE1 LEU 326 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2bweE1 LEU 326 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 2bweE1 ASP 327 H -0.05 0.12 -0.02 -0.55 8.40 7.89 2bweE1 ASP 327 HA 0.02 0.11 0.55 -0.75 4.63 4.55 2bweE1 ASP 327 HB2 0.00 0.36 -0.27 -0.04 2.71 2.75 2bweE1 ASP 327 HB3 0.00 -0.09 -0.09 -0.04 2.70 2.48 2bweE1 PRO 328 HA -0.02 0.07 0.09 -0.51 4.44 4.07 2bweE1 PRO 328 HB2 0.32 0.03 0.04 -0.04 2.28 2.63 2bweE1 PRO 328 HB3 0.16 0.07 0.06 -0.04 2.02 2.27 2bweE1 PRO 328 HG2 0.18 0.07 0.08 -0.04 2.03 2.32 2bweE1 PRO 328 HG3 0.09 0.09 0.09 -0.04 2.03 2.26 2bweE1 PRO 328 HD2 0.12 0.10 0.12 -0.04 3.68 3.98 2bweE1 PRO 328 HD3 0.06 0.20 0.22 -0.04 3.65 4.09 2bweE1 GLU 329 H 0.18 0.15 -0.08 -0.55 8.60 8.30 2bweE1 GLU 329 HA 0.25 0.06 0.30 -0.75 4.29 4.15 2bweE1 GLU 329 HB2 0.05 0.00 0.01 -0.04 2.09 2.11 2bweE1 GLU 329 HB3 0.05 0.06 -0.03 -0.04 1.99 2.02 2bweE1 GLU 329 HG2 -0.13 0.05 -0.00 -0.04 2.34 2.22 2bweE1 GLU 329 HG3 0.11 -0.02 0.01 -0.04 2.34 2.40 2bweE1 GLU 330 H 0.04 0.21 -0.18 -0.55 8.60 8.12 2bweE1 GLU 330 HA 0.03 0.07 0.58 -0.75 4.29 4.22 2bweE1 GLU 330 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2bweE1 GLU 330 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.96 2bweE1 GLU 330 HG2 0.00 0.03 -0.02 -0.04 2.34 2.32 2bweE1 GLU 330 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 2bweE1 ARG 331 H -0.07 0.47 -0.07 -0.55 8.46 8.24 2bweE1 ARG 331 HA -0.12 0.09 0.36 -0.75 4.34 3.92 2bweE1 ARG 331 HB2 -0.21 -0.04 0.01 -0.04 1.90 1.62 2bweE1 ARG 331 HB3 -0.54 -0.03 -0.01 -0.04 1.80 1.18 2bweE1 ARG 331 HG2 -0.43 -0.00 -0.09 -0.04 1.67 1.10 2bweE1 ARG 331 HG3 -0.24 0.03 0.00 -0.04 1.67 1.43 2bweE1 ARG 331 HD2 -0.65 -0.07 -0.09 -0.04 3.22 2.37 2bweE1 ARG 331 HD3 -1.49 -0.01 -0.15 -0.04 3.22 1.54 2bweE1 TYR 332 H -0.06 0.74 -0.06 -0.55 8.29 8.36 2bweE1 TYR 332 HA -0.11 0.19 0.80 -0.75 4.56 4.69 2bweE1 TYR 332 HB2 -0.02 0.08 0.05 -0.04 3.06 3.13 2bweE1 TYR 332 HB3 -0.08 -0.13 0.15 -0.04 2.98 2.87 2bweE1 TYR 332 HD2 -0.07 0.01 -0.02 -0.04 7.15 7.02 2bweE1 TYR 332 HE2 -0.04 0.03 -0.11 -0.04 6.85 6.69 2bweE1 GLU 333 H 0.04 0.40 -0.56 -0.55 8.60 7.93 2bweE1 GLU 333 HA 0.09 0.07 0.27 -0.75 4.29 3.97 2bweE1 GLU 333 HB2 0.06 0.22 0.19 -0.04 2.09 2.53 2bweE1 GLU 333 HB3 0.10 -0.08 0.14 -0.04 1.99 2.11 2bweE1 GLU 333 HG2 0.08 -0.08 -0.13 -0.04 2.34 2.17 2bweE1 GLU 333 HG3 0.06 0.03 0.04 -0.04 2.34 2.42 2bweE1 HIS 334 H 0.16 0.19 -0.05 -0.55 8.41 8.17 2bweE1 HIS 334 HA 0.05 0.07 0.34 -0.75 4.63 4.34 2bweE1 HIS 334 HB2 0.03 0.02 0.10 -0.04 3.26 3.37 2bweE1 HIS 334 HB3 0.03 0.03 0.11 -0.04 3.20 3.34 2bweE1 HIS 334 HD2 0.03 -0.03 -0.11 -0.04 6.97 6.82 2bweE1 HIS 334 HE1 0.04 0.07 0.04 -0.04 7.75 7.86 2bweE1 GLN 335 H -0.38 0.13 -0.40 -0.55 8.47 7.27 2bweE1 GLN 335 HA -0.06 0.02 0.44 -0.75 4.36 4.00 2bweE1 GLN 335 HB2 -0.10 0.07 0.10 -0.04 2.15 2.18 2bweE1 GLN 335 HB3 -0.12 -0.04 -0.03 -0.04 2.02 1.79 2bweE1 GLN 335 HG2 -0.11 0.32 0.08 -0.04 2.40 2.65 2bweE1 GLN 335 HG3 -0.23 -0.10 0.03 -0.04 2.39 2.05 2bweE1 GLN 335 HE21 0.05 0.04 0.06 -0.04 6.97 7.08 2bweE1 GLN 335 HE22 0.03 0.24 0.11 -0.04 7.69 8.02 2bweE1 LEU 336 H 0.02 0.90 0.11 -0.55 8.37 8.85 2bweE1 LEU 336 HA 0.04 -0.03 0.41 -0.75 4.35 4.02 2bweE1 LEU 336 HB2 0.11 0.17 0.10 -0.04 1.64 1.98 2bweE1 LEU 336 HB3 0.14 -0.04 -0.05 -0.04 1.64 1.65 2bweE1 LEU 336 HG 0.11 0.03 -0.00 -0.04 1.64 1.73 2bweE1 LEU 336 HD13 0.29 -0.01 -0.15 -0.04 0.93 1.02 2bweE1 LEU 336 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 2bweE1 ARG 337 H 0.06 0.54 -0.36 -0.55 8.46 8.15 2bweE1 ARG 337 HA 0.09 0.00 0.31 -0.75 4.34 3.99 2bweE1 ARG 337 HB2 0.08 0.14 0.10 -0.04 1.90 2.18 2bweE1 ARG 337 HB3 0.08 0.05 0.06 -0.04 1.80 1.94 2bweE1 ARG 337 HG2 0.07 -0.04 0.05 -0.04 1.67 1.70 2bweE1 ARG 337 HG3 0.06 -0.01 -0.00 -0.04 1.67 1.68 2bweE1 ARG 337 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 2bweE1 ARG 337 HD3 0.06 -0.02 -0.09 -0.04 3.22 3.13 2bweE1 GLN 338 H 0.06 0.38 -0.05 -0.55 8.47 8.31 2bweE1 GLN 338 HA 0.06 0.01 0.40 -0.75 4.36 4.08 2bweE1 GLN 338 HB2 0.03 0.10 0.22 -0.04 2.15 2.46 2bweE1 GLN 338 HB3 0.04 -0.04 -0.00 -0.04 2.02 1.97 2bweE1 GLN 338 HG2 0.06 -0.02 0.06 -0.04 2.40 2.46 2bweE1 GLN 338 HG3 0.08 0.19 0.15 -0.04 2.39 2.76 2bweE1 GLN 338 HE21 0.05 -0.06 0.01 -0.04 6.97 6.92 2bweE1 GLN 338 HE22 0.04 0.02 0.00 -0.04 7.69 7.71 2bweE1 LEU 339 H 0.04 0.59 -0.09 -0.55 8.37 8.36 2bweE1 LEU 339 HA 0.09 0.01 0.40 -0.75 4.35 4.08 2bweE1 LEU 339 HB2 0.05 0.09 0.13 -0.04 1.64 1.87 2bweE1 LEU 339 HB3 0.06 -0.00 0.01 -0.04 1.64 1.66 2bweE1 LEU 339 HG -0.05 0.09 -0.00 -0.04 1.64 1.63 2bweE1 LEU 339 HD13 -0.12 -0.03 -0.10 -0.04 0.93 0.64 2bweE1 LEU 339 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.56 2bweE1 ASN 340 H 0.12 0.68 -0.09 -0.55 8.53 8.69 2bweE1 ASN 340 HA 0.21 -0.02 0.23 -0.75 4.76 4.42 2bweE1 ASN 340 HB2 0.15 0.17 0.15 -0.04 2.88 3.31 2bweE1 ASN 340 HB3 0.22 -0.06 -0.06 -0.04 2.79 2.84 2bweE1 ASN 340 HD21 0.20 -0.13 -0.05 -0.04 7.03 7.01 2bweE1 ASN 340 HD22 0.15 0.48 0.12 -0.04 7.74 8.44 2bweE1 ASP 341 H 0.11 0.59 -0.11 -0.55 8.40 8.44 2bweE1 ASP 341 HA 0.12 0.02 0.47 -0.75 4.63 4.48 2bweE1 ASP 341 HB2 0.07 0.08 0.14 -0.04 2.71 2.95 2bweE1 ASP 341 HB3 0.06 -0.05 0.06 -0.04 2.70 2.73 2bweE1 MET 342 H 0.10 0.38 -0.44 -0.55 8.47 7.96 2bweE1 MET 342 HA 0.03 0.09 0.62 -0.75 4.52 4.51 2bweE1 MET 342 HB2 0.23 0.10 0.17 -0.04 2.15 2.60 2bweE1 MET 342 HB3 0.25 -0.07 0.16 -0.04 2.03 2.33 2bweE1 MET 342 HG2 0.07 -0.03 0.02 -0.04 2.63 2.66 2bweE1 MET 342 HG3 0.07 0.04 -0.02 -0.04 2.56 2.60 2bweE1 MET 342 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.06 2bweE1 GLY 343 H -0.08 0.44 -0.58 -0.55 8.43 7.65 2bweE1 GLY 343 HA2 -0.79 0.01 0.25 -0.51 4.01 2.98 2bweE1 GLY 343 HA3 -0.53 0.10 0.48 -0.51 4.01 3.55 2bweE1 PHE 344 H -0.08 0.53 -0.24 -0.55 8.34 8.00 2bweE1 PHE 344 HA -0.24 0.07 0.67 -0.75 4.62 4.37 2bweE1 PHE 344 HB2 -0.08 0.01 -0.01 -0.04 3.15 3.03 2bweE1 PHE 344 HB3 -0.07 -0.09 -0.01 -0.04 3.06 2.84 2bweE1 PHE 344 HD2 -0.08 0.01 -0.06 -0.04 7.28 7.10 2bweE1 PHE 344 HE2 -0.06 0.04 -0.07 -0.04 7.38 7.25 2bweE1 PHE 344 HZ -0.05 0.01 -0.07 -0.04 7.32 7.16 2bweE1 PHE 345 H -0.31 0.34 0.07 -0.55 8.34 7.89 2bweE1 PHE 345 HA 0.07 0.14 0.28 -0.75 4.62 4.36 2bweE1 PHE 345 HB2 0.02 -0.00 0.03 -0.04 3.15 3.15 2bweE1 PHE 345 HB3 0.03 -0.04 0.08 -0.04 3.06 3.09 2bweE1 PHE 345 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.13 2bweE1 PHE 345 HE2 -0.01 0.10 0.01 -0.04 7.38 7.44 2bweE1 PHE 345 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 2bweE1 ASP 346 H 0.14 0.13 -0.25 -0.55 8.40 7.88 2bweE1 ASP 346 HA 0.16 0.10 0.52 -0.75 4.63 4.66 2bweE1 ASP 346 HB2 0.10 0.10 0.06 -0.04 2.71 2.93 2bweE1 ASP 346 HB3 0.09 0.03 0.13 -0.04 2.70 2.91 2bweE1 PHE 347 H 0.26 0.23 0.24 -0.55 8.34 8.52 2bweE1 PHE 347 HA 0.05 0.12 0.25 -0.75 4.62 4.29 2bweE1 PHE 347 HB2 0.05 0.13 0.13 -0.04 3.15 3.42 2bweE1 PHE 347 HB3 0.04 -0.06 0.18 -0.04 3.06 3.18 2bweE1 PHE 347 HD2 0.04 0.02 -0.05 -0.04 7.28 7.25 2bweE1 PHE 347 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 2bweE1 PHE 347 HZ 0.05 -0.09 -0.04 -0.04 7.32 7.19 2bweE1 ASP 348 H 0.17 0.13 0.01 -0.55 8.40 8.16 2bweE1 ASP 348 HA -0.19 0.07 0.44 -0.75 4.63 4.19 2bweE1 ASP 348 HB2 0.05 -0.02 0.09 -0.04 2.71 2.78 2bweE1 ASP 348 HB3 0.00 0.08 -0.01 -0.04 2.70 2.73 2bweE1 ARG 349 H 0.00 0.06 -0.31 -0.55 8.46 7.67 2bweE1 ARG 349 HA -0.05 0.06 0.43 -0.75 4.34 4.04 2bweE1 ARG 349 HB2 0.03 0.02 0.07 -0.04 1.90 1.98 2bweE1 ARG 349 HB3 -0.01 0.07 -0.08 -0.04 1.80 1.74 2bweE1 ARG 349 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 2bweE1 ARG 349 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 2bweE1 ARG 349 HD2 0.04 -0.02 0.00 -0.04 3.22 3.20 2bweE1 ARG 349 HD3 0.05 0.02 0.00 -0.04 3.22 3.26 2bweE1 ASN 350 H -0.06 0.56 -0.13 -0.55 8.53 8.36 2bweE1 ASN 350 HA -0.13 0.02 0.30 -0.75 4.76 4.20 2bweE1 ASN 350 HB2 -0.10 0.05 0.11 -0.04 2.88 2.90 2bweE1 ASN 350 HB3 -0.09 -0.07 -0.05 -0.04 2.79 2.54 2bweE1 ASN 350 HD21 0.16 0.56 -0.17 -0.04 7.03 7.53 2bweE1 ASN 350 HD22 0.13 -0.12 -0.19 -0.04 7.74 7.52 2bweE1 VAL 351 H -0.37 0.70 -0.03 -0.55 8.24 7.99 2bweE1 VAL 351 HA -0.35 0.00 0.38 -0.75 4.13 3.41 2bweE1 VAL 351 HB -0.36 0.07 0.09 -0.04 2.12 1.89 2bweE1 VAL 351 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 2bweE1 VAL 351 HG23 -0.82 0.04 -0.01 -0.04 0.95 0.12 2bweE1 ALA 352 H -0.17 0.55 -0.20 -0.55 8.40 8.03 2bweE1 ALA 352 HA -0.10 -0.02 0.40 -0.75 4.34 3.87 2bweE1 ALA 352 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 2bweE1 ALA 353 H -0.15 0.68 -0.09 -0.55 8.40 8.29 2bweE1 ALA 353 HA -0.11 0.03 0.35 -0.75 4.34 3.85 2bweE1 ALA 353 HB3 -0.15 0.02 0.08 -0.04 1.41 1.32 2bweE1 LEU 354 H -0.27 0.58 -0.19 -0.55 8.37 7.94 2bweE1 LEU 354 HA -0.25 0.00 0.40 -0.75 4.35 3.75 2bweE1 LEU 354 HB2 -0.66 0.14 0.14 -0.04 1.64 1.22 2bweE1 LEU 354 HB3 -0.99 -0.07 -0.07 -0.04 1.64 0.46 2bweE1 LEU 354 HG -0.27 0.04 -0.06 -0.04 1.64 1.31 2bweE1 LEU 354 HD13 -0.31 -0.02 -0.17 -0.04 0.93 0.40 2bweE1 LEU 354 HD23 -0.22 -0.00 -0.24 -0.04 0.89 0.39 2bweE1 ARG 355 H -0.24 0.72 -0.05 -0.55 8.46 8.34 2bweE1 ARG 355 HA 0.00 0.00 0.43 -0.75 4.34 4.02 2bweE1 ARG 355 HB2 -0.07 0.15 0.16 -0.04 1.90 2.10 2bweE1 ARG 355 HB3 -0.00 -0.02 -0.00 -0.04 1.80 1.74 2bweE1 ARG 355 HG2 0.18 -0.06 0.02 -0.04 1.67 1.78 2bweE1 ARG 355 HG3 -0.02 0.13 0.05 -0.04 1.67 1.79 2bweE1 ARG 355 HD2 0.08 -0.07 -0.03 -0.04 3.22 3.15 2bweE1 ARG 355 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.13 2bweE1 ARG 356 H -0.10 0.40 -0.27 -0.55 8.46 7.94 2bweE1 ARG 356 HA -0.04 0.05 0.44 -0.75 4.34 4.03 2bweE1 ARG 356 HB2 -0.08 0.17 0.12 -0.04 1.90 2.07 2bweE1 ARG 356 HB3 -0.05 -0.03 -0.03 -0.04 1.80 1.65 2bweE1 ARG 356 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 2bweE1 ARG 356 HG3 -0.05 0.01 0.06 -0.04 1.67 1.65 2bweE1 ARG 356 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.06 2bweE1 ARG 356 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2bweE1 SER 357 H -0.10 0.29 -0.22 -0.55 8.46 7.89 2bweE1 SER 357 HA -0.04 0.18 0.74 -0.75 4.49 4.61 2bweE1 SER 357 HB2 -0.06 -0.15 0.16 -0.04 3.95 3.86 2bweE1 SER 357 HB3 -0.08 0.09 -0.04 -0.04 3.93 3.86 2bweE1 GLY 358 H -0.03 0.32 -0.60 -0.55 8.43 7.57 2bweE1 GLY 358 HA2 0.03 0.09 0.30 -0.51 4.01 3.93 2bweE1 GLY 358 HA3 0.01 0.03 0.41 -0.51 4.01 3.96 2bweE1 GLY 359 H -0.07 0.62 -0.12 -0.55 8.43 8.31 2bweE1 GLY 359 HA2 -0.00 -0.06 0.27 -0.51 4.01 3.71 2bweE1 GLY 359 HA3 0.12 0.21 0.84 -0.51 4.01 4.66 2bweE1 SER 360 H -0.02 0.45 -0.40 -0.55 8.46 7.94 2bweE1 SER 360 HA 0.00 0.05 0.53 -0.75 4.49 4.31 2bweE1 SER 360 HB2 -0.00 0.13 0.09 -0.04 3.95 4.13 2bweE1 SER 360 HB3 -0.03 0.18 0.18 -0.04 3.93 4.22 2bweE1 VAL 361 H -0.01 0.21 0.23 -0.55 8.24 8.11 2bweE1 VAL 361 HA -0.09 0.10 0.36 -0.75 4.13 3.76 2bweE1 VAL 361 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 2bweE1 VAL 361 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 2bweE1 VAL 361 HG23 -0.01 0.03 0.10 -0.04 0.95 1.03 2bweE1 GLN 362 H -0.02 0.09 -0.02 -0.55 8.47 7.97 2bweE1 GLN 362 HA -0.04 0.10 0.35 -0.75 4.36 4.02 2bweE1 GLN 362 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 2bweE1 GLN 362 HB3 -0.02 -0.07 0.07 -0.04 2.02 1.97 2bweE1 GLN 362 HG2 -0.02 0.02 -0.13 -0.04 2.40 2.23 2bweE1 GLN 362 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.29 2bweE1 GLN 362 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 2bweE1 GLN 362 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 2bweE1 GLY 363 H -0.05 0.03 -0.41 -0.55 8.43 7.46 2bweE1 GLY 363 HA2 -0.05 0.06 0.41 -0.51 4.01 3.92 2bweE1 GLY 363 HA3 -0.05 0.08 0.27 -0.51 4.01 3.79 2bweE1 ALA 364 H -0.10 0.56 -0.08 -0.55 8.40 8.23 2bweE1 ALA 364 HA -0.13 0.05 0.24 -0.75 4.34 3.74 2bweE1 ALA 364 HB3 -0.17 -0.01 -0.08 -0.04 1.41 1.10 2bweE1 LEU 365 H -0.15 0.71 -0.22 -0.55 8.37 8.16 2bweE1 LEU 365 HA -0.40 -0.01 0.40 -0.75 4.35 3.58 2bweE1 LEU 365 HB2 -0.11 0.19 0.10 -0.04 1.64 1.77 2bweE1 LEU 365 HB3 -0.11 0.02 -0.04 -0.04 1.64 1.48 2bweE1 LEU 365 HG -0.13 -0.04 -0.04 -0.04 1.64 1.38 2bweE1 LEU 365 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 2bweE1 LEU 365 HD23 -0.29 -0.00 -0.01 -0.04 0.89 0.55 2bweE1 ASP 366 H -0.10 0.40 -0.11 -0.55 8.40 8.04 2bweE1 ASP 366 HA -0.06 0.02 0.37 -0.75 4.63 4.21 2bweE1 ASP 366 HB2 -0.05 0.02 0.15 -0.04 2.71 2.78 2bweE1 ASP 366 HB3 -0.06 0.12 0.19 -0.04 2.70 2.91 2bweE1 SER 367 H -0.09 0.48 -0.08 -0.55 8.46 8.23 2bweE1 SER 367 HA -0.06 0.03 0.47 -0.75 4.49 4.17 2bweE1 SER 367 HB2 -0.11 0.14 0.15 -0.04 3.95 4.09 2bweE1 SER 367 HB3 -0.09 -0.09 -0.04 -0.04 3.93 3.67 2bweE1 LEU 368 H -0.18 0.64 -0.16 -0.55 8.37 8.11 2bweE1 LEU 368 HA -0.08 -0.07 0.41 -0.75 4.35 3.85 2bweE1 LEU 368 HB2 -0.54 0.15 0.15 -0.04 1.64 1.36 2bweE1 LEU 368 HB3 -0.28 -0.08 0.03 -0.04 1.64 1.26 2bweE1 LEU 368 HG -0.22 0.09 0.01 -0.04 1.64 1.49 2bweE1 LEU 368 HD13 -0.49 -0.04 -0.14 -0.04 0.93 0.22 2bweE1 LEU 368 HD23 -0.07 -0.03 -0.13 -0.04 0.89 0.62 2bweE1 LEU 369 H -0.08 0.46 -0.28 -0.55 8.37 7.91 2bweE1 LEU 369 HA 0.07 0.07 0.67 -0.75 4.35 4.40 2bweE1 LEU 369 HB2 -0.01 0.10 0.11 -0.04 1.64 1.79 2bweE1 LEU 369 HB3 0.03 -0.07 0.15 -0.04 1.64 1.70 2bweE1 LEU 369 HG -0.02 0.08 -0.03 -0.04 1.64 1.63 2bweE1 LEU 369 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 2bweE1 LEU 369 HD23 0.25 -0.01 -0.03 -0.04 0.89 1.07 2bweE1 ASN 370 H -0.02 0.30 -0.32 -0.55 8.53 7.94 2bweE1 ASN 370 HA 0.00 0.13 0.43 -0.75 4.76 4.57 2bweE1 ASN 370 HB2 -0.01 -0.02 -0.13 -0.04 2.88 2.67 2bweE1 ASN 370 HB3 -0.01 -0.05 0.12 -0.04 2.79 2.81 2bweE1 ASN 370 HD21 -0.03 -0.06 -0.15 -0.04 7.03 6.76 2bweE1 ASN 370 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.58 2bweE1 GLY 371 H -0.01 0.01 0.01 -0.55 8.43 7.90 2bweE1 GLY 371 HA2 -0.03 -0.05 0.04 -0.51 4.01 3.46 2bweE1 GLY 371 HA3 -0.04 1.02 0.42 -0.51 4.01 4.90