============================================================================= 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 6 0.840 16.277 17.927 -62.347 -99.200 -91.000 HIS 8 0.900 14.923 8.454 -68.372 -99.200 -91.000 PHE 18 1.000 15.062 24.675 -76.066 -99.200 -91.000 PHE 19 1.000 22.335 21.937 -78.504 -99.200 -91.000 PHE 21 1.000 24.234 20.258 -66.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bwbH1 ASP 327 HA 0.04 0.04 0.24 -0.75 4.63 4.20 2bwbH1 ASP 327 HB2 0.01 0.09 0.07 -0.04 2.71 2.85 2bwbH1 ASP 327 HB3 0.01 -0.05 0.12 -0.04 2.70 2.74 2bwbH1 PRO 328 HA -0.04 0.09 0.34 -0.51 4.44 4.33 2bwbH1 PRO 328 HB2 0.21 0.03 -0.06 -0.04 2.28 2.41 2bwbH1 PRO 328 HB3 0.22 0.08 0.07 -0.04 2.02 2.35 2bwbH1 PRO 328 HG2 0.39 -0.01 0.04 -0.04 2.03 2.41 2bwbH1 PRO 328 HG3 0.19 0.08 0.05 -0.04 2.03 2.31 2bwbH1 PRO 328 HD2 0.13 0.08 0.17 -0.04 3.68 4.02 2bwbH1 PRO 328 HD3 0.09 0.21 0.15 -0.04 3.65 4.06 2bwbH1 GLU 329 H 0.20 0.13 -0.22 -0.55 8.60 8.16 2bwbH1 GLU 329 HA 0.27 0.09 0.37 -0.75 4.29 4.26 2bwbH1 GLU 329 HB2 0.10 -0.04 0.03 -0.04 2.09 2.15 2bwbH1 GLU 329 HB3 0.09 0.07 -0.11 -0.04 1.99 1.99 2bwbH1 GLU 329 HG2 0.10 0.04 -0.01 -0.04 2.34 2.44 2bwbH1 GLU 329 HG3 0.36 -0.04 -0.02 -0.04 2.34 2.60 2bwbH1 GLU 330 H 0.05 0.10 -0.20 -0.55 8.60 8.00 2bwbH1 GLU 330 HA 0.02 0.07 0.64 -0.75 4.29 4.27 2bwbH1 GLU 330 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 2bwbH1 GLU 330 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 2bwbH1 GLU 330 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2bwbH1 GLU 330 HG3 0.02 -0.08 -0.00 -0.04 2.34 2.24 2bwbH1 ARG 331 H -0.08 0.70 0.04 -0.55 8.46 8.57 2bwbH1 ARG 331 HA -0.16 0.04 0.25 -0.75 4.34 3.72 2bwbH1 ARG 331 HB2 -0.31 -0.02 0.07 -0.04 1.90 1.60 2bwbH1 ARG 331 HB3 -0.20 0.12 0.05 -0.04 1.80 1.73 2bwbH1 ARG 331 HG2 -0.38 -0.05 -0.15 -0.04 1.67 1.05 2bwbH1 ARG 331 HG3 -1.25 0.04 -0.11 -0.04 1.67 0.30 2bwbH1 ARG 331 HD2 -0.59 -0.03 -0.09 -0.04 3.22 2.47 2bwbH1 ARG 331 HD3 -1.04 -0.00 -0.12 -0.04 3.22 2.02 2bwbH1 TYR 332 H -0.01 0.72 -0.21 -0.55 8.29 8.24 2bwbH1 TYR 332 HA -0.01 0.17 0.85 -0.75 4.56 4.82 2bwbH1 TYR 332 HB2 -0.01 0.13 0.07 -0.04 3.06 3.22 2bwbH1 TYR 332 HB3 -0.01 -0.14 0.14 -0.04 2.98 2.92 2bwbH1 TYR 332 HD2 -0.03 0.00 -0.01 -0.04 7.15 7.07 2bwbH1 TYR 332 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.68 2bwbH1 GLU 333 H 0.04 0.49 -0.39 -0.55 8.60 8.19 2bwbH1 GLU 333 HA 0.14 0.10 0.28 -0.75 4.29 4.06 2bwbH1 GLU 333 HB2 0.07 0.21 0.25 -0.04 2.09 2.57 2bwbH1 GLU 333 HB3 0.11 -0.08 0.14 -0.04 1.99 2.11 2bwbH1 GLU 333 HG2 0.17 -0.08 -0.09 -0.04 2.34 2.29 2bwbH1 GLU 333 HG3 0.11 0.02 0.05 -0.04 2.34 2.48 2bwbH1 HIS 334 H 0.14 0.18 -0.07 -0.55 8.41 8.12 2bwbH1 HIS 334 HA 0.05 0.09 0.44 -0.75 4.63 4.45 2bwbH1 HIS 334 HB2 0.04 0.03 0.09 -0.04 3.26 3.37 2bwbH1 HIS 334 HB3 0.03 0.01 0.03 -0.04 3.20 3.24 2bwbH1 HIS 334 HD2 0.03 -0.07 -0.10 -0.04 6.97 6.79 2bwbH1 HIS 334 HE1 0.01 0.01 0.01 -0.04 7.75 7.75 2bwbH1 GLN 335 H 0.16 0.14 -0.24 -0.55 8.47 7.98 2bwbH1 GLN 335 HA 0.07 0.04 0.53 -0.75 4.36 4.25 2bwbH1 GLN 335 HB2 0.10 0.10 0.06 -0.04 2.15 2.37 2bwbH1 GLN 335 HB3 0.01 -0.04 -0.06 -0.04 2.02 1.89 2bwbH1 GLN 335 HG2 0.05 0.09 -0.07 -0.04 2.40 2.43 2bwbH1 GLN 335 HG3 0.08 -0.07 0.02 -0.04 2.39 2.38 2bwbH1 GLN 335 HE21 0.14 0.03 0.11 -0.04 6.97 7.20 2bwbH1 GLN 335 HE22 0.11 0.64 0.24 -0.04 7.69 8.64 2bwbH1 LEU 336 H 0.12 0.76 -0.04 -0.55 8.37 8.67 2bwbH1 LEU 336 HA 0.06 0.01 0.45 -0.75 4.35 4.11 2bwbH1 LEU 336 HB2 0.14 0.18 0.11 -0.04 1.64 2.04 2bwbH1 LEU 336 HB3 0.15 -0.05 -0.04 -0.04 1.64 1.66 2bwbH1 LEU 336 HG 0.12 0.08 -0.01 -0.04 1.64 1.79 2bwbH1 LEU 336 HD13 0.26 -0.00 -0.14 -0.04 0.93 1.01 2bwbH1 LEU 336 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 2bwbH1 ARG 337 H 0.11 0.45 -0.22 -0.55 8.46 8.24 2bwbH1 ARG 337 HA 0.09 0.02 0.43 -0.75 4.34 4.12 2bwbH1 ARG 337 HB2 0.07 0.06 0.14 -0.04 1.90 2.12 2bwbH1 ARG 337 HB3 0.06 0.20 0.18 -0.04 1.80 2.20 2bwbH1 ARG 337 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.58 2bwbH1 ARG 337 HG3 0.03 -0.02 -0.30 -0.04 1.67 1.34 2bwbH1 ARG 337 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 2bwbH1 ARG 337 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 2bwbH1 GLN 338 H 0.06 0.39 -0.13 -0.55 8.47 8.25 2bwbH1 GLN 338 HA 0.05 0.04 0.43 -0.75 4.36 4.12 2bwbH1 GLN 338 HB2 0.04 0.07 0.22 -0.04 2.15 2.45 2bwbH1 GLN 338 HB3 0.03 -0.03 -0.03 -0.04 2.02 1.96 2bwbH1 GLN 338 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 2bwbH1 GLN 338 HG3 0.03 0.03 0.07 -0.04 2.39 2.48 2bwbH1 GLN 338 HE21 0.02 -0.05 0.00 -0.04 6.97 6.90 2bwbH1 GLN 338 HE22 0.02 0.02 -0.01 -0.04 7.69 7.69 2bwbH1 LEU 339 H 0.06 0.55 -0.14 -0.55 8.37 8.29 2bwbH1 LEU 339 HA 0.11 0.01 0.39 -0.75 4.35 4.11 2bwbH1 LEU 339 HB2 0.05 0.08 0.15 -0.04 1.64 1.88 2bwbH1 LEU 339 HB3 0.06 -0.00 0.00 -0.04 1.64 1.66 2bwbH1 LEU 339 HG -0.03 0.08 0.05 -0.04 1.64 1.70 2bwbH1 LEU 339 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.66 2bwbH1 LEU 339 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.58 2bwbH1 ASN 340 H 0.12 0.60 -0.11 -0.55 8.53 8.59 2bwbH1 ASN 340 HA 0.17 0.05 0.33 -0.75 4.76 4.56 2bwbH1 ASN 340 HB2 0.16 0.09 0.15 -0.04 2.88 3.23 2bwbH1 ASN 340 HB3 0.26 -0.07 -0.03 -0.04 2.79 2.90 2bwbH1 ASN 340 HD21 0.19 -0.14 -0.01 -0.04 7.03 7.03 2bwbH1 ASN 340 HD22 0.15 0.63 0.18 -0.04 7.74 8.66 2bwbH1 ASP 341 H 0.10 0.63 -0.11 -0.55 8.40 8.47 2bwbH1 ASP 341 HA 0.10 0.01 0.51 -0.75 4.63 4.50 2bwbH1 ASP 341 HB2 0.06 0.11 0.15 -0.04 2.71 2.98 2bwbH1 ASP 341 HB3 0.05 -0.06 0.07 -0.04 2.70 2.71 2bwbH1 MET 342 H 0.08 0.28 -0.58 -0.55 8.47 7.71 2bwbH1 MET 342 HA -0.00 0.12 0.76 -0.75 4.52 4.64 2bwbH1 MET 342 HB2 0.26 0.08 0.12 -0.04 2.15 2.57 2bwbH1 MET 342 HB3 0.18 -0.07 0.15 -0.04 2.03 2.25 2bwbH1 MET 342 HG2 0.06 -0.03 -0.04 -0.04 2.63 2.57 2bwbH1 MET 342 HG3 0.07 0.23 -0.03 -0.04 2.56 2.79 2bwbH1 MET 342 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.14 2bwbH1 GLY 343 H -0.13 0.39 -0.35 -0.55 8.43 7.79 2bwbH1 GLY 343 HA2 -0.70 0.01 0.25 -0.51 4.01 3.06 2bwbH1 GLY 343 HA3 -0.56 0.10 0.52 -0.51 4.01 3.56 2bwbH1 PHE 344 H -0.20 0.58 -0.04 -0.55 8.34 8.13 2bwbH1 PHE 344 HA -0.33 0.08 0.82 -0.75 4.62 4.44 2bwbH1 PHE 344 HB2 -0.11 0.01 0.02 -0.04 3.15 3.03 2bwbH1 PHE 344 HB3 -0.10 -0.07 -0.05 -0.04 3.06 2.79 2bwbH1 PHE 344 HD2 -0.10 0.02 -0.06 -0.04 7.28 7.10 2bwbH1 PHE 344 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.21 2bwbH1 PHE 344 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.16 2bwbH1 PHE 345 H -0.16 0.18 0.09 -0.55 8.34 7.89 2bwbH1 PHE 345 HA 0.09 0.19 0.46 -0.75 4.62 4.61 2bwbH1 PHE 345 HB2 0.04 -0.01 -0.01 -0.04 3.15 3.12 2bwbH1 PHE 345 HB3 0.04 -0.02 0.02 -0.04 3.06 3.06 2bwbH1 PHE 345 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.13 2bwbH1 PHE 345 HE2 -0.02 0.13 0.01 -0.04 7.38 7.46 2bwbH1 PHE 345 HZ -0.04 0.02 -0.01 -0.04 7.32 7.25 2bwbH1 ASP 346 H 0.14 0.10 -0.00 -0.55 8.40 8.10 2bwbH1 ASP 346 HA 0.16 0.06 0.54 -0.75 4.63 4.64 2bwbH1 ASP 346 HB2 0.10 0.10 0.12 -0.04 2.71 2.99 2bwbH1 ASP 346 HB3 0.08 0.03 0.13 -0.04 2.70 2.89 2bwbH1 PHE 347 H 0.27 0.21 0.25 -0.55 8.34 8.52 2bwbH1 PHE 347 HA 0.05 0.14 0.29 -0.75 4.62 4.35 2bwbH1 PHE 347 HB2 0.05 0.13 0.15 -0.04 3.15 3.44 2bwbH1 PHE 347 HB3 0.04 -0.07 0.17 -0.04 3.06 3.16 2bwbH1 PHE 347 HD2 0.04 0.02 -0.08 -0.04 7.28 7.23 2bwbH1 PHE 347 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 2bwbH1 PHE 347 HZ 0.06 -0.09 -0.07 -0.04 7.32 7.18 2bwbH1 ASP 348 H 0.19 0.12 -0.01 -0.55 8.40 8.15 2bwbH1 ASP 348 HA -0.06 0.09 0.38 -0.75 4.63 4.29 2bwbH1 ASP 348 HB2 0.06 -0.02 0.06 -0.04 2.71 2.78 2bwbH1 ASP 348 HB3 0.04 0.07 0.00 -0.04 2.70 2.77 2bwbH1 ARG 349 H 0.01 0.05 -0.32 -0.55 8.46 7.65 2bwbH1 ARG 349 HA -0.05 0.09 0.45 -0.75 4.34 4.08 2bwbH1 ARG 349 HB2 0.02 -0.03 0.04 -0.04 1.90 1.88 2bwbH1 ARG 349 HB3 -0.02 0.10 -0.07 -0.04 1.80 1.76 2bwbH1 ARG 349 HG2 -0.01 0.06 0.00 -0.04 1.67 1.68 2bwbH1 ARG 349 HG3 0.01 -0.10 -0.03 -0.04 1.67 1.52 2bwbH1 ARG 349 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 2bwbH1 ARG 349 HD3 0.03 -0.07 0.01 -0.04 3.22 3.15 2bwbH1 ASN 350 H -0.07 0.50 -0.19 -0.55 8.53 8.22 2bwbH1 ASN 350 HA -0.14 0.05 0.38 -0.75 4.76 4.30 2bwbH1 ASN 350 HB2 -0.14 0.05 0.12 -0.04 2.88 2.87 2bwbH1 ASN 350 HB3 -0.13 -0.06 -0.10 -0.04 2.79 2.47 2bwbH1 ASN 350 HD21 0.13 0.42 -0.28 -0.04 7.03 7.26 2bwbH1 ASN 350 HD22 0.10 -0.10 -0.23 -0.04 7.74 7.47 2bwbH1 VAL 351 H -0.34 0.65 -0.11 -0.55 8.24 7.89 2bwbH1 VAL 351 HA -0.42 0.02 0.38 -0.75 4.13 3.35 2bwbH1 VAL 351 HB -0.34 0.07 0.11 -0.04 2.12 1.93 2bwbH1 VAL 351 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.72 2bwbH1 VAL 351 HG23 -0.80 0.03 -0.03 -0.04 0.95 0.11 2bwbH1 ALA 352 H -0.16 0.57 -0.09 -0.55 8.40 8.18 2bwbH1 ALA 352 HA -0.09 -0.00 0.46 -0.75 4.34 3.96 2bwbH1 ALA 352 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 2bwbH1 ALA 353 H -0.15 0.57 -0.25 -0.55 8.40 8.03 2bwbH1 ALA 353 HA -0.11 0.04 0.42 -0.75 4.34 3.94 2bwbH1 ALA 353 HB3 -0.15 0.04 0.10 -0.04 1.41 1.36 2bwbH1 LEU 354 H -0.27 0.53 -0.17 -0.55 8.37 7.91 2bwbH1 LEU 354 HA -0.21 0.01 0.48 -0.75 4.35 3.87 2bwbH1 LEU 354 HB2 -0.71 0.13 0.14 -0.04 1.64 1.16 2bwbH1 LEU 354 HB3 -0.91 -0.07 -0.05 -0.04 1.64 0.57 2bwbH1 LEU 354 HG -0.25 0.06 -0.03 -0.04 1.64 1.38 2bwbH1 LEU 354 HD13 -0.29 -0.01 -0.17 -0.04 0.93 0.42 2bwbH1 LEU 354 HD23 -0.13 -0.01 -0.22 -0.04 0.89 0.50 2bwbH1 ARG 355 H -0.23 0.57 -0.17 -0.55 8.46 8.08 2bwbH1 ARG 355 HA 0.01 0.02 0.49 -0.75 4.34 4.11 2bwbH1 ARG 355 HB2 -0.06 0.13 0.12 -0.04 1.90 2.06 2bwbH1 ARG 355 HB3 0.01 -0.03 0.03 -0.04 1.80 1.76 2bwbH1 ARG 355 HG2 -0.05 -0.08 0.01 -0.04 1.67 1.52 2bwbH1 ARG 355 HG3 -0.07 0.08 -0.05 -0.04 1.67 1.60 2bwbH1 ARG 355 HD2 0.11 -0.01 -0.01 -0.04 3.22 3.28 2bwbH1 ARG 355 HD3 0.13 -0.05 -0.04 -0.04 3.22 3.22 2bwbH1 ARG 356 H -0.08 0.41 -0.19 -0.55 8.46 8.05 2bwbH1 ARG 356 HA -0.03 0.07 0.52 -0.75 4.34 4.15 2bwbH1 ARG 356 HB2 -0.07 0.12 0.12 -0.04 1.90 2.03 2bwbH1 ARG 356 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.72 2bwbH1 ARG 356 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 2bwbH1 ARG 356 HG3 -0.05 0.10 0.07 -0.04 1.67 1.76 2bwbH1 ARG 356 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 2bwbH1 ARG 356 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 2bwbH1 SER 357 H -0.08 0.24 -0.38 -0.55 8.46 7.70 2bwbH1 SER 357 HA -0.04 0.16 0.70 -0.75 4.49 4.56 2bwbH1 SER 357 HB2 -0.05 -0.18 0.15 -0.04 3.95 3.83 2bwbH1 SER 357 HB3 -0.08 0.13 -0.08 -0.04 3.93 3.87 2bwbH1 GLY 358 H -0.02 0.30 -0.44 -0.55 8.43 7.73 2bwbH1 GLY 358 HA2 0.04 0.08 0.30 -0.51 4.01 3.92 2bwbH1 GLY 358 HA3 0.02 0.05 0.49 -0.51 4.01 4.05 2bwbH1 GLY 359 H -0.01 0.60 -0.02 -0.55 8.43 8.45 2bwbH1 GLY 359 HA2 0.06 -0.05 0.24 -0.51 4.01 3.76 2bwbH1 GLY 359 HA3 0.16 0.14 0.69 -0.51 4.01 4.49 2bwbH1 SER 360 H -0.01 0.30 -0.35 -0.55 8.46 7.85 2bwbH1 SER 360 HA 0.00 0.11 0.75 -0.75 4.49 4.59 2bwbH1 SER 360 HB2 -0.01 0.12 0.08 -0.04 3.95 4.11 2bwbH1 SER 360 HB3 -0.02 0.23 0.19 -0.04 3.93 4.28 2bwbH1 VAL 361 H -0.01 0.23 0.17 -0.55 8.24 8.08 2bwbH1 VAL 361 HA -0.06 0.12 0.46 -0.75 4.13 3.89 2bwbH1 VAL 361 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 2bwbH1 VAL 361 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 2bwbH1 VAL 361 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 2bwbH1 GLN 362 H -0.02 0.10 -0.02 -0.55 8.47 7.99 2bwbH1 GLN 362 HA -0.04 0.12 0.37 -0.75 4.36 4.05 2bwbH1 GLN 362 HB2 -0.02 0.00 0.11 -0.04 2.15 2.20 2bwbH1 GLN 362 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 2bwbH1 GLN 362 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.36 2bwbH1 GLN 362 HG3 -0.03 0.02 -0.05 -0.04 2.39 2.29 2bwbH1 GLN 362 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2bwbH1 GLN 362 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 2bwbH1 GLY 363 H -0.04 0.05 -0.32 -0.55 8.43 7.57 2bwbH1 GLY 363 HA2 -0.05 0.09 0.50 -0.51 4.01 4.04 2bwbH1 GLY 363 HA3 -0.05 0.10 0.26 -0.51 4.01 3.80 2bwbH1 ALA 364 H -0.09 0.44 -0.15 -0.55 8.40 8.05 2bwbH1 ALA 364 HA -0.13 0.08 0.37 -0.75 4.34 3.90 2bwbH1 ALA 364 HB3 -0.15 0.01 -0.02 -0.04 1.41 1.20 2bwbH1 LEU 365 H -0.15 0.70 -0.13 -0.55 8.37 8.24 2bwbH1 LEU 365 HA -0.44 0.01 0.38 -0.75 4.35 3.55 2bwbH1 LEU 365 HB2 -0.11 0.09 0.11 -0.04 1.64 1.70 2bwbH1 LEU 365 HB3 -0.13 -0.01 -0.06 -0.04 1.64 1.39 2bwbH1 LEU 365 HG -0.15 0.03 -0.00 -0.04 1.64 1.48 2bwbH1 LEU 365 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2bwbH1 LEU 365 HD23 -0.28 0.00 -0.02 -0.04 0.89 0.55 2bwbH1 ASP 366 H -0.10 0.37 -0.28 -0.55 8.40 7.84 2bwbH1 ASP 366 HA -0.06 0.01 0.47 -0.75 4.63 4.30 2bwbH1 ASP 366 HB2 -0.05 0.07 0.17 -0.04 2.71 2.86 2bwbH1 ASP 366 HB3 -0.06 0.13 0.14 -0.04 2.70 2.87 2bwbH1 SER 367 H -0.10 0.49 -0.13 -0.55 8.46 8.18 2bwbH1 SER 367 HA -0.06 0.00 0.44 -0.75 4.49 4.12 2bwbH1 SER 367 HB2 -0.07 -0.04 0.09 -0.04 3.95 3.89 2bwbH1 SER 367 HB3 -0.11 0.10 0.20 -0.04 3.93 4.08 2bwbH1 LEU 368 H -0.19 0.47 -0.15 -0.55 8.37 7.96 2bwbH1 LEU 368 HA -0.09 0.00 0.38 -0.75 4.35 3.89 2bwbH1 LEU 368 HB2 -0.58 0.07 0.09 -0.04 1.64 1.17 2bwbH1 LEU 368 HB3 -0.32 -0.07 -0.02 -0.04 1.64 1.18 2bwbH1 LEU 368 HG -0.23 0.12 -0.01 -0.04 1.64 1.48 2bwbH1 LEU 368 HD13 -0.50 -0.04 -0.17 -0.04 0.93 0.18 2bwbH1 LEU 368 HD23 -0.09 -0.02 -0.18 -0.04 0.89 0.55 2bwbH1 LEU 369 H -0.11 0.38 -0.27 -0.55 8.37 7.83 2bwbH1 LEU 369 HA 0.06 0.04 0.60 -0.75 4.35 4.30 2bwbH1 LEU 369 HB2 -0.02 0.07 0.13 -0.04 1.64 1.77 2bwbH1 LEU 369 HB3 0.02 -0.09 0.02 -0.04 1.64 1.55 2bwbH1 LEU 369 HG 0.01 -0.01 -0.03 -0.04 1.64 1.58 2bwbH1 LEU 369 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 2bwbH1 LEU 369 HD23 0.19 -0.01 -0.00 -0.04 0.89 1.03 2bwbH1 ASN 370 H -0.04 0.46 -0.17 -0.55 8.53 8.24 2bwbH1 ASN 370 HA -0.01 0.14 0.58 -0.75 4.76 4.72 2bwbH1 ASN 370 HB2 -0.03 0.09 0.09 -0.04 2.88 2.99 2bwbH1 ASN 370 HB3 -0.02 -0.07 0.05 -0.04 2.79 2.71 2bwbH1 ASN 370 HD21 -0.02 -0.09 0.00 -0.04 7.03 6.88 2bwbH1 ASN 370 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63