============================================================================= 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 -7.514 8.575 -61.909 -99.200 -91.000 HIS 8 0.900 -13.341 -0.771 -60.121 -99.200 -91.000 PHE 18 1.000 3.640 0.942 -54.576 -99.200 -91.000 PHE 19 1.000 -0.542 1.190 -47.257 -99.200 -91.000 PHE 21 1.000 -6.607 10.883 -53.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bwbB1 ASP 327 HA 0.02 -0.06 0.17 -0.75 4.63 4.01 2bwbB1 ASP 327 HB2 -0.03 -0.12 0.17 -0.04 2.71 2.69 2bwbB1 ASP 327 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 2bwbB1 PRO 328 HA -0.24 0.05 0.46 -0.51 4.44 4.21 2bwbB1 PRO 328 HB2 0.21 0.02 -0.05 -0.04 2.28 2.42 2bwbB1 PRO 328 HB3 0.13 0.08 0.07 -0.04 2.02 2.26 2bwbB1 PRO 328 HG2 0.34 -0.02 0.04 -0.04 2.03 2.35 2bwbB1 PRO 328 HG3 0.12 0.07 0.04 -0.04 2.03 2.23 2bwbB1 PRO 328 HD2 0.10 0.09 0.18 -0.04 3.68 4.01 2bwbB1 PRO 328 HD3 0.04 0.21 0.13 -0.04 3.65 3.99 2bwbB1 GLU 329 H 0.15 0.14 -0.28 -0.55 8.60 8.06 2bwbB1 GLU 329 HA 0.20 0.09 0.37 -0.75 4.29 4.19 2bwbB1 GLU 329 HB2 0.04 -0.03 0.02 -0.04 2.09 2.07 2bwbB1 GLU 329 HB3 0.02 0.06 -0.09 -0.04 1.99 1.94 2bwbB1 GLU 329 HG2 -0.08 0.04 -0.02 -0.04 2.34 2.24 2bwbB1 GLU 329 HG3 0.21 -0.02 -0.03 -0.04 2.34 2.46 2bwbB1 GLU 330 H -0.00 0.11 -0.17 -0.55 8.60 7.99 2bwbB1 GLU 330 HA -0.04 0.08 0.66 -0.75 4.29 4.24 2bwbB1 GLU 330 HB2 -0.04 0.06 0.15 -0.04 2.09 2.22 2bwbB1 GLU 330 HB3 -0.05 0.03 -0.05 -0.04 1.99 1.88 2bwbB1 GLU 330 HG2 -0.02 0.02 0.03 -0.04 2.34 2.32 2bwbB1 GLU 330 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 2bwbB1 ARG 331 H -0.12 0.65 0.03 -0.55 8.46 8.47 2bwbB1 ARG 331 HA -0.15 0.03 0.31 -0.75 4.34 3.78 2bwbB1 ARG 331 HB2 -0.25 0.07 0.03 -0.04 1.90 1.71 2bwbB1 ARG 331 HB3 -0.68 -0.04 0.06 -0.04 1.80 1.10 2bwbB1 ARG 331 HG2 -0.50 -0.00 -0.11 -0.04 1.67 1.02 2bwbB1 ARG 331 HG3 -0.22 -0.01 0.02 -0.04 1.67 1.42 2bwbB1 ARG 331 HD2 -0.36 -0.00 -0.09 -0.04 3.22 2.73 2bwbB1 ARG 331 HD3 -0.66 -0.01 -0.09 -0.04 3.22 2.43 2bwbB1 TYR 332 H -0.08 0.72 -0.21 -0.55 8.29 8.17 2bwbB1 TYR 332 HA 0.00 0.16 0.83 -0.75 4.56 4.81 2bwbB1 TYR 332 HB2 0.02 0.16 0.06 -0.04 3.06 3.25 2bwbB1 TYR 332 HB3 0.00 -0.14 0.13 -0.04 2.98 2.93 2bwbB1 TYR 332 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 2bwbB1 TYR 332 HE2 -0.03 0.04 -0.10 -0.04 6.85 6.72 2bwbB1 GLU 333 H -0.04 0.47 -0.41 -0.55 8.60 8.07 2bwbB1 GLU 333 HA 0.02 0.10 0.30 -0.75 4.29 3.96 2bwbB1 GLU 333 HB2 -0.10 0.18 0.24 -0.04 2.09 2.36 2bwbB1 GLU 333 HB3 -0.34 -0.04 0.17 -0.04 1.99 1.74 2bwbB1 GLU 333 HG2 -0.25 -0.05 -0.26 -0.04 2.34 1.74 2bwbB1 GLU 333 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 2bwbB1 HIS 334 H -0.17 0.19 -0.06 -0.55 8.41 7.83 2bwbB1 HIS 334 HA 0.05 0.09 0.40 -0.75 4.63 4.41 2bwbB1 HIS 334 HB2 0.05 0.03 0.08 -0.04 3.26 3.37 2bwbB1 HIS 334 HB3 0.04 0.01 0.06 -0.04 3.20 3.27 2bwbB1 HIS 334 HD2 0.03 0.04 0.05 -0.04 6.97 7.04 2bwbB1 HIS 334 HE1 0.02 0.02 0.00 -0.04 7.75 7.74 2bwbB1 GLN 335 H 0.14 0.16 -0.28 -0.55 8.47 7.94 2bwbB1 GLN 335 HA 0.07 0.03 0.49 -0.75 4.36 4.20 2bwbB1 GLN 335 HB2 0.08 0.11 0.06 -0.04 2.15 2.35 2bwbB1 GLN 335 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.90 2bwbB1 GLN 335 HG2 0.03 0.13 0.00 -0.04 2.40 2.52 2bwbB1 GLN 335 HG3 0.08 -0.08 0.01 -0.04 2.39 2.36 2bwbB1 GLN 335 HE21 0.23 0.06 0.11 -0.04 6.97 7.32 2bwbB1 GLN 335 HE22 0.11 0.36 0.21 -0.04 7.69 8.33 2bwbB1 LEU 336 H 0.10 0.71 -0.06 -0.55 8.37 8.58 2bwbB1 LEU 336 HA 0.08 0.01 0.48 -0.75 4.35 4.17 2bwbB1 LEU 336 HB2 0.12 0.17 0.11 -0.04 1.64 1.99 2bwbB1 LEU 336 HB3 0.15 -0.05 -0.02 -0.04 1.64 1.68 2bwbB1 LEU 336 HG 0.14 0.06 -0.02 -0.04 1.64 1.78 2bwbB1 LEU 336 HD13 0.26 -0.00 -0.16 -0.04 0.93 0.99 2bwbB1 LEU 336 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 2bwbB1 ARG 337 H 0.09 0.44 -0.21 -0.55 8.46 8.24 2bwbB1 ARG 337 HA 0.10 0.03 0.43 -0.75 4.34 4.14 2bwbB1 ARG 337 HB2 0.09 0.05 0.12 -0.04 1.90 2.12 2bwbB1 ARG 337 HB3 0.11 0.14 0.17 -0.04 1.80 2.19 2bwbB1 ARG 337 HG2 0.09 -0.01 -0.02 -0.04 1.67 1.69 2bwbB1 ARG 337 HG3 0.08 -0.02 -0.17 -0.04 1.67 1.52 2bwbB1 ARG 337 HD2 0.07 -0.02 0.03 -0.04 3.22 3.26 2bwbB1 ARG 337 HD3 0.07 0.00 0.01 -0.04 3.22 3.26 2bwbB1 GLN 338 H 0.08 0.41 -0.12 -0.55 8.47 8.30 2bwbB1 GLN 338 HA 0.06 0.03 0.39 -0.75 4.36 4.09 2bwbB1 GLN 338 HB2 0.06 0.13 0.22 -0.04 2.15 2.52 2bwbB1 GLN 338 HB3 0.04 0.01 0.03 -0.04 2.02 2.06 2bwbB1 GLN 338 HG2 0.04 0.00 0.01 -0.04 2.40 2.41 2bwbB1 GLN 338 HG3 0.04 0.00 0.04 -0.04 2.39 2.44 2bwbB1 GLN 338 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 2bwbB1 GLN 338 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2bwbB1 LEU 339 H 0.06 0.55 -0.14 -0.55 8.37 8.30 2bwbB1 LEU 339 HA 0.11 0.01 0.39 -0.75 4.35 4.11 2bwbB1 LEU 339 HB2 0.06 0.09 0.15 -0.04 1.64 1.90 2bwbB1 LEU 339 HB3 0.08 -0.00 0.00 -0.04 1.64 1.67 2bwbB1 LEU 339 HG -0.02 0.07 0.07 -0.04 1.64 1.72 2bwbB1 LEU 339 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.68 2bwbB1 LEU 339 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2bwbB1 ASN 340 H 0.13 0.56 -0.15 -0.55 8.53 8.52 2bwbB1 ASN 340 HA 0.20 0.06 0.33 -0.75 4.76 4.60 2bwbB1 ASN 340 HB2 0.15 0.12 0.17 -0.04 2.88 3.28 2bwbB1 ASN 340 HB3 0.23 -0.07 -0.05 -0.04 2.79 2.86 2bwbB1 ASN 340 HD21 0.20 -0.14 -0.02 -0.04 7.03 7.03 2bwbB1 ASN 340 HD22 0.15 0.59 0.16 -0.04 7.74 8.61 2bwbB1 ASP 341 H 0.11 0.66 -0.10 -0.55 8.40 8.53 2bwbB1 ASP 341 HA 0.10 0.02 0.53 -0.75 4.63 4.53 2bwbB1 ASP 341 HB2 0.07 0.10 0.13 -0.04 2.71 2.97 2bwbB1 ASP 341 HB3 0.06 -0.06 0.07 -0.04 2.70 2.72 2bwbB1 MET 342 H 0.09 0.29 -0.55 -0.55 8.47 7.76 2bwbB1 MET 342 HA 0.01 0.12 0.77 -0.75 4.52 4.68 2bwbB1 MET 342 HB2 0.26 0.08 0.11 -0.04 2.15 2.56 2bwbB1 MET 342 HB3 0.18 -0.06 0.15 -0.04 2.03 2.26 2bwbB1 MET 342 HG2 0.06 -0.03 -0.03 -0.04 2.63 2.59 2bwbB1 MET 342 HG3 0.08 0.21 -0.04 -0.04 2.56 2.77 2bwbB1 MET 342 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 2bwbB1 GLY 343 H -0.10 0.38 -0.35 -0.55 8.43 7.82 2bwbB1 GLY 343 HA2 -0.66 0.01 0.25 -0.51 4.01 3.09 2bwbB1 GLY 343 HA3 -0.53 0.11 0.55 -0.51 4.01 3.63 2bwbB1 PHE 344 H -0.10 0.59 -0.02 -0.55 8.34 8.26 2bwbB1 PHE 344 HA -0.25 0.07 0.81 -0.75 4.62 4.50 2bwbB1 PHE 344 HB2 -0.07 0.03 0.02 -0.04 3.15 3.09 2bwbB1 PHE 344 HB3 -0.07 -0.08 -0.05 -0.04 3.06 2.82 2bwbB1 PHE 344 HD2 -0.08 0.01 -0.06 -0.04 7.28 7.11 2bwbB1 PHE 344 HE2 -0.06 0.04 -0.09 -0.04 7.38 7.23 2bwbB1 PHE 344 HZ -0.05 -0.00 -0.06 -0.04 7.32 7.16 2bwbB1 PHE 345 H -0.11 0.18 0.10 -0.55 8.34 7.95 2bwbB1 PHE 345 HA 0.08 0.19 0.42 -0.75 4.62 4.56 2bwbB1 PHE 345 HB2 0.03 -0.01 -0.00 -0.04 3.15 3.13 2bwbB1 PHE 345 HB3 0.04 -0.03 0.02 -0.04 3.06 3.05 2bwbB1 PHE 345 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 2bwbB1 PHE 345 HE2 -0.01 0.09 -0.00 -0.04 7.38 7.41 2bwbB1 PHE 345 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2bwbB1 ASP 346 H 0.16 0.10 -0.00 -0.55 8.40 8.11 2bwbB1 ASP 346 HA 0.16 0.06 0.51 -0.75 4.63 4.61 2bwbB1 ASP 346 HB2 0.10 0.10 0.13 -0.04 2.71 3.00 2bwbB1 ASP 346 HB3 0.09 0.02 0.14 -0.04 2.70 2.90 2bwbB1 PHE 347 H 0.26 0.21 0.26 -0.55 8.34 8.52 2bwbB1 PHE 347 HA 0.06 0.14 0.30 -0.75 4.62 4.37 2bwbB1 PHE 347 HB2 0.05 0.12 0.12 -0.04 3.15 3.40 2bwbB1 PHE 347 HB3 0.04 -0.05 0.15 -0.04 3.06 3.16 2bwbB1 PHE 347 HD2 0.04 0.02 -0.07 -0.04 7.28 7.23 2bwbB1 PHE 347 HE2 0.05 0.02 -0.10 -0.04 7.38 7.31 2bwbB1 PHE 347 HZ 0.05 -0.05 -0.06 -0.04 7.32 7.22 2bwbB1 ASP 348 H 0.16 0.12 -0.01 -0.55 8.40 8.12 2bwbB1 ASP 348 HA -0.19 0.10 0.45 -0.75 4.63 4.24 2bwbB1 ASP 348 HB2 0.05 -0.04 0.08 -0.04 2.71 2.76 2bwbB1 ASP 348 HB3 0.01 0.08 -0.03 -0.04 2.70 2.71 2bwbB1 ARG 349 H 0.00 0.06 -0.31 -0.55 8.46 7.66 2bwbB1 ARG 349 HA -0.05 0.09 0.42 -0.75 4.34 4.06 2bwbB1 ARG 349 HB2 0.03 -0.03 0.05 -0.04 1.90 1.90 2bwbB1 ARG 349 HB3 -0.01 0.09 -0.11 -0.04 1.80 1.74 2bwbB1 ARG 349 HG2 -0.01 0.08 0.01 -0.04 1.67 1.71 2bwbB1 ARG 349 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.54 2bwbB1 ARG 349 HD2 0.04 -0.05 0.01 -0.04 3.22 3.17 2bwbB1 ARG 349 HD3 0.05 -0.00 0.01 -0.04 3.22 3.24 2bwbB1 ASN 350 H -0.05 0.49 -0.19 -0.55 8.53 8.24 2bwbB1 ASN 350 HA -0.11 0.05 0.37 -0.75 4.76 4.32 2bwbB1 ASN 350 HB2 -0.05 0.04 0.09 -0.04 2.88 2.92 2bwbB1 ASN 350 HB3 -0.06 -0.05 -0.09 -0.04 2.79 2.55 2bwbB1 ASN 350 HD21 0.15 0.50 -0.21 -0.04 7.03 7.43 2bwbB1 ASN 350 HD22 0.12 -0.08 -0.14 -0.04 7.74 7.60 2bwbB1 VAL 351 H -0.30 0.56 -0.18 -0.55 8.24 7.77 2bwbB1 VAL 351 HA -0.29 0.01 0.43 -0.75 4.13 3.53 2bwbB1 VAL 351 HB -0.43 0.09 0.13 -0.04 2.12 1.87 2bwbB1 VAL 351 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 2bwbB1 VAL 351 HG23 -0.70 0.01 -0.03 -0.04 0.95 0.19 2bwbB1 ALA 352 H -0.15 0.57 -0.08 -0.55 8.40 8.19 2bwbB1 ALA 352 HA -0.08 0.01 0.53 -0.75 4.34 4.05 2bwbB1 ALA 352 HB3 -0.07 0.03 0.10 -0.04 1.41 1.44 2bwbB1 ALA 353 H -0.13 0.59 -0.21 -0.55 8.40 8.10 2bwbB1 ALA 353 HA -0.10 0.04 0.39 -0.75 4.34 3.91 2bwbB1 ALA 353 HB3 -0.14 0.04 0.10 -0.04 1.41 1.37 2bwbB1 LEU 354 H -0.24 0.55 -0.15 -0.55 8.37 7.98 2bwbB1 LEU 354 HA -0.23 -0.00 0.44 -0.75 4.35 3.81 2bwbB1 LEU 354 HB2 -0.71 0.12 0.10 -0.04 1.64 1.11 2bwbB1 LEU 354 HB3 -0.87 -0.08 -0.04 -0.04 1.64 0.60 2bwbB1 LEU 354 HG -0.25 0.10 -0.02 -0.04 1.64 1.43 2bwbB1 LEU 354 HD13 -0.31 -0.01 -0.16 -0.04 0.93 0.41 2bwbB1 LEU 354 HD23 -0.17 -0.00 -0.24 -0.04 0.89 0.44 2bwbB1 ARG 355 H -0.19 0.55 -0.24 -0.55 8.46 8.02 2bwbB1 ARG 355 HA -0.01 0.03 0.58 -0.75 4.34 4.18 2bwbB1 ARG 355 HB2 -0.05 0.17 0.19 -0.04 1.90 2.17 2bwbB1 ARG 355 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.72 2bwbB1 ARG 355 HG2 0.15 -0.05 0.03 -0.04 1.67 1.75 2bwbB1 ARG 355 HG3 0.04 0.07 0.04 -0.04 1.67 1.78 2bwbB1 ARG 355 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2bwbB1 ARG 355 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2bwbB1 ARG 356 H -0.08 0.43 -0.16 -0.55 8.46 8.10 2bwbB1 ARG 356 HA -0.03 0.07 0.58 -0.75 4.34 4.20 2bwbB1 ARG 356 HB2 -0.07 0.17 0.13 -0.04 1.90 2.08 2bwbB1 ARG 356 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.66 2bwbB1 ARG 356 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.60 2bwbB1 ARG 356 HG3 -0.05 0.09 0.07 -0.04 1.67 1.74 2bwbB1 ARG 356 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.05 2bwbB1 ARG 356 HD3 -0.05 -0.00 -0.01 -0.04 3.22 3.12 2bwbB1 SER 357 H -0.09 0.24 -0.33 -0.55 8.46 7.73 2bwbB1 SER 357 HA -0.04 0.16 0.63 -0.75 4.49 4.48 2bwbB1 SER 357 HB2 -0.06 -0.16 0.14 -0.04 3.95 3.83 2bwbB1 SER 357 HB3 -0.08 0.14 -0.08 -0.04 3.93 3.87 2bwbB1 GLY 358 H -0.03 0.27 -0.49 -0.55 8.43 7.63 2bwbB1 GLY 358 HA2 0.03 0.08 0.29 -0.51 4.01 3.90 2bwbB1 GLY 358 HA3 0.01 0.05 0.47 -0.51 4.01 4.02 2bwbB1 GLY 359 H -0.08 0.56 -0.02 -0.55 8.43 8.34 2bwbB1 GLY 359 HA2 -0.11 -0.05 0.25 -0.51 4.01 3.59 2bwbB1 GLY 359 HA3 0.11 0.15 0.68 -0.51 4.01 4.44 2bwbB1 SER 360 H -0.04 0.27 -0.36 -0.55 8.46 7.79 2bwbB1 SER 360 HA -0.01 0.11 0.74 -0.75 4.49 4.58 2bwbB1 SER 360 HB2 -0.01 0.11 0.08 -0.04 3.95 4.08 2bwbB1 SER 360 HB3 -0.03 0.28 0.19 -0.04 3.93 4.32 2bwbB1 VAL 361 H -0.02 0.23 0.16 -0.55 8.24 8.07 2bwbB1 VAL 361 HA -0.07 0.11 0.41 -0.75 4.13 3.82 2bwbB1 VAL 361 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 2bwbB1 VAL 361 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 2bwbB1 VAL 361 HG23 0.00 0.05 0.06 -0.04 0.95 1.02 2bwbB1 GLN 362 H -0.03 0.10 -0.04 -0.55 8.47 7.96 2bwbB1 GLN 362 HA -0.04 0.12 0.39 -0.75 4.36 4.07 2bwbB1 GLN 362 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.17 2bwbB1 GLN 362 HB3 -0.03 0.06 -0.06 -0.04 2.02 1.95 2bwbB1 GLN 362 HG2 -0.02 0.04 0.00 -0.04 2.40 2.38 2bwbB1 GLN 362 HG3 -0.02 0.03 0.03 -0.04 2.39 2.39 2bwbB1 GLN 362 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2bwbB1 GLN 362 HE22 -0.01 0.02 0.00 -0.04 7.69 7.67 2bwbB1 GLY 363 H -0.05 0.06 -0.30 -0.55 8.43 7.59 2bwbB1 GLY 363 HA2 -0.05 0.08 0.45 -0.51 4.01 3.97 2bwbB1 GLY 363 HA3 -0.05 0.09 0.26 -0.51 4.01 3.80 2bwbB1 ALA 364 H -0.10 0.47 -0.14 -0.55 8.40 8.09 2bwbB1 ALA 364 HA -0.13 0.07 0.39 -0.75 4.34 3.92 2bwbB1 ALA 364 HB3 -0.16 0.00 -0.04 -0.04 1.41 1.18 2bwbB1 LEU 365 H -0.15 0.74 -0.11 -0.55 8.37 8.31 2bwbB1 LEU 365 HA -0.42 0.00 0.38 -0.75 4.35 3.56 2bwbB1 LEU 365 HB2 -0.11 0.13 0.15 -0.04 1.64 1.77 2bwbB1 LEU 365 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.39 2bwbB1 LEU 365 HG -0.15 0.02 0.01 -0.04 1.64 1.48 2bwbB1 LEU 365 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 2bwbB1 LEU 365 HD23 -0.29 -0.00 -0.01 -0.04 0.89 0.55 2bwbB1 ASP 366 H -0.10 0.38 -0.27 -0.55 8.40 7.86 2bwbB1 ASP 366 HA -0.06 0.01 0.48 -0.75 4.63 4.30 2bwbB1 ASP 366 HB2 -0.05 -0.00 0.12 -0.04 2.71 2.74 2bwbB1 ASP 366 HB3 -0.06 0.16 0.19 -0.04 2.70 2.95 2bwbB1 SER 367 H -0.10 0.48 -0.10 -0.55 8.46 8.20 2bwbB1 SER 367 HA -0.06 0.00 0.42 -0.75 4.49 4.10 2bwbB1 SER 367 HB2 -0.11 0.10 0.21 -0.04 3.95 4.11 2bwbB1 SER 367 HB3 -0.08 -0.03 -0.07 -0.04 3.93 3.70 2bwbB1 LEU 368 H -0.19 0.47 -0.17 -0.55 8.37 7.93 2bwbB1 LEU 368 HA -0.09 0.01 0.40 -0.75 4.35 3.91 2bwbB1 LEU 368 HB2 -0.58 0.08 0.09 -0.04 1.64 1.18 2bwbB1 LEU 368 HB3 -0.36 -0.06 -0.04 -0.04 1.64 1.14 2bwbB1 LEU 368 HG -0.24 0.13 -0.03 -0.04 1.64 1.46 2bwbB1 LEU 368 HD13 -0.55 -0.04 -0.15 -0.04 0.93 0.15 2bwbB1 LEU 368 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.57 2bwbB1 LEU 369 H -0.10 0.37 -0.25 -0.55 8.37 7.84 2bwbB1 LEU 369 HA 0.07 0.04 0.58 -0.75 4.35 4.28 2bwbB1 LEU 369 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 2bwbB1 LEU 369 HB3 0.03 -0.09 0.02 -0.04 1.64 1.55 2bwbB1 LEU 369 HG -0.02 0.03 0.01 -0.04 1.64 1.61 2bwbB1 LEU 369 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 2bwbB1 LEU 369 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.04 2bwbB1 ASN 370 H -0.03 0.47 -0.17 -0.55 8.53 8.26 2bwbB1 ASN 370 HA -0.01 0.13 0.55 -0.75 4.76 4.68 2bwbB1 ASN 370 HB2 -0.03 0.11 0.09 -0.04 2.88 3.02 2bwbB1 ASN 370 HB3 -0.02 -0.07 0.05 -0.04 2.79 2.71 2bwbB1 ASN 370 HD21 -0.02 -0.10 0.00 -0.04 7.03 6.87 2bwbB1 ASN 370 HD22 -0.03 0.09 -0.02 -0.04 7.74 7.74