============================================================================= 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 -0.283 23.974 -89.497 -99.200 -91.000 HIS 8 0.900 -8.010 20.816 -86.289 -99.200 -91.000 PHE 18 1.000 0.617 10.002 -95.832 -99.200 -91.000 PHE 19 1.000 3.124 6.541 -88.608 -99.200 -91.000 PHE 21 1.000 6.234 18.510 -85.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bwbD1 ASP 327 HA 0.04 0.02 0.24 -0.75 4.63 4.18 2bwbD1 ASP 327 HB2 0.01 0.07 0.07 -0.04 2.71 2.83 2bwbD1 ASP 327 HB3 -0.00 -0.01 0.12 -0.04 2.70 2.77 2bwbD1 PRO 328 HA -0.12 0.09 0.37 -0.51 4.44 4.27 2bwbD1 PRO 328 HB2 0.19 0.03 -0.06 -0.04 2.28 2.40 2bwbD1 PRO 328 HB3 0.18 0.09 0.06 -0.04 2.02 2.30 2bwbD1 PRO 328 HG2 0.36 -0.01 0.03 -0.04 2.03 2.38 2bwbD1 PRO 328 HG3 0.13 0.08 0.04 -0.04 2.03 2.24 2bwbD1 PRO 328 HD2 0.13 0.08 0.17 -0.04 3.68 4.01 2bwbD1 PRO 328 HD3 0.07 0.22 0.15 -0.04 3.65 4.06 2bwbD1 GLU 329 H 0.18 0.14 -0.18 -0.55 8.60 8.19 2bwbD1 GLU 329 HA 0.23 0.09 0.38 -0.75 4.29 4.25 2bwbD1 GLU 329 HB2 0.07 -0.03 0.03 -0.04 2.09 2.12 2bwbD1 GLU 329 HB3 0.06 0.06 -0.08 -0.04 1.99 1.99 2bwbD1 GLU 329 HG2 0.07 0.04 -0.00 -0.04 2.34 2.41 2bwbD1 GLU 329 HG3 0.23 -0.05 -0.00 -0.04 2.34 2.48 2bwbD1 GLU 330 H 0.03 0.12 -0.20 -0.55 8.60 8.00 2bwbD1 GLU 330 HA 0.02 0.07 0.59 -0.75 4.29 4.22 2bwbD1 GLU 330 HB2 -0.02 0.16 0.14 -0.04 2.09 2.33 2bwbD1 GLU 330 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.90 2bwbD1 GLU 330 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 2bwbD1 GLU 330 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 2bwbD1 ARG 331 H -0.10 0.51 0.01 -0.55 8.46 8.33 2bwbD1 ARG 331 HA -0.16 0.04 0.30 -0.75 4.34 3.77 2bwbD1 ARG 331 HB2 -0.25 0.08 0.06 -0.04 1.90 1.74 2bwbD1 ARG 331 HB3 -0.51 -0.08 0.08 -0.04 1.80 1.25 2bwbD1 ARG 331 HG2 -1.07 -0.01 -0.28 -0.04 1.67 0.27 2bwbD1 ARG 331 HG3 -0.34 -0.01 0.02 -0.04 1.67 1.30 2bwbD1 ARG 331 HD2 -0.52 -0.02 -0.09 -0.04 3.22 2.55 2bwbD1 ARG 331 HD3 -0.68 -0.01 -0.09 -0.04 3.22 2.40 2bwbD1 TYR 332 H -0.06 0.71 -0.24 -0.55 8.29 8.15 2bwbD1 TYR 332 HA -0.16 0.17 0.82 -0.75 4.56 4.63 2bwbD1 TYR 332 HB2 -0.04 0.16 0.07 -0.04 3.06 3.21 2bwbD1 TYR 332 HB3 -0.08 -0.14 0.13 -0.04 2.98 2.85 2bwbD1 TYR 332 HD2 -0.08 -0.00 -0.02 -0.04 7.15 7.00 2bwbD1 TYR 332 HE2 -0.05 0.03 -0.11 -0.04 6.85 6.68 2bwbD1 GLU 333 H -0.02 0.47 -0.42 -0.55 8.60 8.08 2bwbD1 GLU 333 HA 0.07 0.09 0.32 -0.75 4.29 4.02 2bwbD1 GLU 333 HB2 0.05 0.22 0.24 -0.04 2.09 2.56 2bwbD1 GLU 333 HB3 0.10 -0.09 0.17 -0.04 1.99 2.13 2bwbD1 GLU 333 HG2 0.09 -0.07 -0.20 -0.04 2.34 2.12 2bwbD1 GLU 333 HG3 0.06 0.00 0.04 -0.04 2.34 2.40 2bwbD1 HIS 334 H -0.14 0.19 -0.03 -0.55 8.41 7.89 2bwbD1 HIS 334 HA 0.05 0.10 0.40 -0.75 4.63 4.42 2bwbD1 HIS 334 HB2 0.04 0.01 0.06 -0.04 3.26 3.33 2bwbD1 HIS 334 HB3 0.04 0.03 0.09 -0.04 3.20 3.32 2bwbD1 HIS 334 HD2 0.04 -0.02 -0.06 -0.04 6.97 6.89 2bwbD1 HIS 334 HE1 0.02 0.07 0.06 -0.04 7.75 7.85 2bwbD1 GLN 335 H -0.24 0.15 -0.29 -0.55 8.47 7.54 2bwbD1 GLN 335 HA 0.03 0.03 0.51 -0.75 4.36 4.18 2bwbD1 GLN 335 HB2 -0.04 0.11 0.05 -0.04 2.15 2.22 2bwbD1 GLN 335 HB3 -0.06 -0.04 -0.04 -0.04 2.02 1.84 2bwbD1 GLN 335 HG2 -0.02 0.17 -0.01 -0.04 2.40 2.50 2bwbD1 GLN 335 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.27 2bwbD1 GLN 335 HE21 -0.00 0.08 0.11 -0.04 6.97 7.12 2bwbD1 GLN 335 HE22 0.06 0.30 0.16 -0.04 7.69 8.17 2bwbD1 LEU 336 H 0.04 0.73 -0.04 -0.55 8.37 8.55 2bwbD1 LEU 336 HA 0.05 0.01 0.45 -0.75 4.35 4.11 2bwbD1 LEU 336 HB2 0.11 0.19 0.12 -0.04 1.64 2.02 2bwbD1 LEU 336 HB3 0.14 -0.05 -0.04 -0.04 1.64 1.65 2bwbD1 LEU 336 HG 0.10 0.08 -0.02 -0.04 1.64 1.76 2bwbD1 LEU 336 HD13 0.26 -0.01 -0.13 -0.04 0.93 1.01 2bwbD1 LEU 336 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.81 2bwbD1 ARG 337 H 0.08 0.44 -0.21 -0.55 8.46 8.22 2bwbD1 ARG 337 HA 0.09 0.03 0.46 -0.75 4.34 4.17 2bwbD1 ARG 337 HB2 0.09 0.08 0.13 -0.04 1.90 2.15 2bwbD1 ARG 337 HB3 0.09 0.10 0.11 -0.04 1.80 2.07 2bwbD1 ARG 337 HG2 0.07 -0.04 -0.06 -0.04 1.67 1.61 2bwbD1 ARG 337 HG3 0.06 -0.01 0.03 -0.04 1.67 1.71 2bwbD1 ARG 337 HD2 0.07 0.02 -0.03 -0.04 3.22 3.24 2bwbD1 ARG 337 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.19 2bwbD1 GLN 338 H 0.08 0.43 -0.12 -0.55 8.47 8.31 2bwbD1 GLN 338 HA 0.07 0.03 0.44 -0.75 4.36 4.15 2bwbD1 GLN 338 HB2 0.06 0.08 0.22 -0.04 2.15 2.47 2bwbD1 GLN 338 HB3 0.05 -0.02 -0.06 -0.04 2.02 1.95 2bwbD1 GLN 338 HG2 0.06 -0.00 0.05 -0.04 2.40 2.47 2bwbD1 GLN 338 HG3 0.08 0.05 0.07 -0.04 2.39 2.54 2bwbD1 GLN 338 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 2bwbD1 GLN 338 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2bwbD1 LEU 339 H 0.07 0.54 -0.17 -0.55 8.37 8.26 2bwbD1 LEU 339 HA 0.15 0.02 0.39 -0.75 4.35 4.15 2bwbD1 LEU 339 HB2 0.08 0.09 0.14 -0.04 1.64 1.91 2bwbD1 LEU 339 HB3 0.10 -0.01 0.00 -0.04 1.64 1.69 2bwbD1 LEU 339 HG -0.01 0.21 0.08 -0.04 1.64 1.87 2bwbD1 LEU 339 HD13 -0.09 -0.04 -0.09 -0.04 0.93 0.67 2bwbD1 LEU 339 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.63 2bwbD1 ASN 340 H 0.15 0.55 -0.14 -0.55 8.53 8.54 2bwbD1 ASN 340 HA 0.29 0.06 0.33 -0.75 4.76 4.69 2bwbD1 ASN 340 HB2 0.16 0.10 0.18 -0.04 2.88 3.28 2bwbD1 ASN 340 HB3 0.24 -0.07 -0.05 -0.04 2.79 2.87 2bwbD1 ASN 340 HD21 0.20 -0.15 -0.00 -0.04 7.03 7.04 2bwbD1 ASN 340 HD22 0.16 0.65 0.21 -0.04 7.74 8.72 2bwbD1 ASP 341 H 0.12 0.63 -0.13 -0.55 8.40 8.47 2bwbD1 ASP 341 HA 0.11 0.01 0.47 -0.75 4.63 4.47 2bwbD1 ASP 341 HB2 0.08 0.13 0.12 -0.04 2.71 3.00 2bwbD1 ASP 341 HB3 0.06 -0.06 0.03 -0.04 2.70 2.68 2bwbD1 MET 342 H 0.10 0.28 -0.58 -0.55 8.47 7.72 2bwbD1 MET 342 HA -0.00 0.13 0.78 -0.75 4.52 4.67 2bwbD1 MET 342 HB2 0.24 0.09 0.11 -0.04 2.15 2.55 2bwbD1 MET 342 HB3 0.14 -0.06 0.15 -0.04 2.03 2.22 2bwbD1 MET 342 HG2 0.06 -0.03 -0.01 -0.04 2.63 2.60 2bwbD1 MET 342 HG3 0.08 0.12 -0.05 -0.04 2.56 2.67 2bwbD1 MET 342 HE3 0.09 -0.01 -0.00 -0.04 2.10 2.14 2bwbD1 GLY 343 H -0.09 0.40 -0.39 -0.55 8.43 7.81 2bwbD1 GLY 343 HA2 -0.71 0.01 0.25 -0.51 4.01 3.04 2bwbD1 GLY 343 HA3 -0.55 0.10 0.53 -0.51 4.01 3.58 2bwbD1 PHE 344 H -0.13 0.59 -0.03 -0.55 8.34 8.21 2bwbD1 PHE 344 HA -0.24 0.08 0.82 -0.75 4.62 4.52 2bwbD1 PHE 344 HB2 -0.06 0.03 0.03 -0.04 3.15 3.11 2bwbD1 PHE 344 HB3 -0.06 -0.08 -0.05 -0.04 3.06 2.83 2bwbD1 PHE 344 HD2 -0.07 0.01 -0.04 -0.04 7.28 7.13 2bwbD1 PHE 344 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.23 2bwbD1 PHE 344 HZ -0.05 -0.00 -0.06 -0.04 7.32 7.16 2bwbD1 PHE 345 H -0.08 0.18 0.09 -0.55 8.34 7.98 2bwbD1 PHE 345 HA 0.08 0.19 0.45 -0.75 4.62 4.60 2bwbD1 PHE 345 HB2 0.04 -0.00 0.01 -0.04 3.15 3.15 2bwbD1 PHE 345 HB3 0.04 -0.03 0.02 -0.04 3.06 3.06 2bwbD1 PHE 345 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.10 2bwbD1 PHE 345 HE2 -0.01 0.17 0.01 -0.04 7.38 7.51 2bwbD1 PHE 345 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2bwbD1 ASP 346 H 0.16 0.10 -0.01 -0.55 8.40 8.10 2bwbD1 ASP 346 HA 0.16 0.06 0.51 -0.75 4.63 4.60 2bwbD1 ASP 346 HB2 0.10 0.10 0.12 -0.04 2.71 2.99 2bwbD1 ASP 346 HB3 0.08 0.02 0.13 -0.04 2.70 2.89 2bwbD1 PHE 347 H 0.26 0.21 0.26 -0.55 8.34 8.51 2bwbD1 PHE 347 HA 0.05 0.14 0.32 -0.75 4.62 4.37 2bwbD1 PHE 347 HB2 0.04 0.13 0.14 -0.04 3.15 3.42 2bwbD1 PHE 347 HB3 0.04 -0.06 0.17 -0.04 3.06 3.16 2bwbD1 PHE 347 HD2 0.04 0.02 -0.06 -0.04 7.28 7.24 2bwbD1 PHE 347 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 2bwbD1 PHE 347 HZ 0.05 -0.09 -0.07 -0.04 7.32 7.17 2bwbD1 ASP 348 H 0.16 0.12 -0.01 -0.55 8.40 8.12 2bwbD1 ASP 348 HA -0.13 0.09 0.39 -0.75 4.63 4.22 2bwbD1 ASP 348 HB2 0.05 -0.03 0.08 -0.04 2.71 2.78 2bwbD1 ASP 348 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 2bwbD1 ARG 349 H 0.00 0.05 -0.31 -0.55 8.46 7.65 2bwbD1 ARG 349 HA -0.05 0.09 0.44 -0.75 4.34 4.06 2bwbD1 ARG 349 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 2bwbD1 ARG 349 HB3 -0.03 0.10 -0.10 -0.04 1.80 1.74 2bwbD1 ARG 349 HG2 -0.02 0.08 0.01 -0.04 1.67 1.70 2bwbD1 ARG 349 HG3 0.00 -0.09 -0.02 -0.04 1.67 1.53 2bwbD1 ARG 349 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 2bwbD1 ARG 349 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 2bwbD1 ASN 350 H -0.06 0.48 -0.20 -0.55 8.53 8.20 2bwbD1 ASN 350 HA -0.13 0.06 0.40 -0.75 4.76 4.33 2bwbD1 ASN 350 HB2 -0.08 0.04 0.10 -0.04 2.88 2.90 2bwbD1 ASN 350 HB3 -0.09 -0.06 -0.08 -0.04 2.79 2.52 2bwbD1 ASN 350 HD21 0.17 0.38 -0.41 -0.04 7.03 7.13 2bwbD1 ASN 350 HD22 0.14 -0.10 -0.33 -0.04 7.74 7.40 2bwbD1 VAL 351 H -0.33 0.61 -0.13 -0.55 8.24 7.85 2bwbD1 VAL 351 HA -0.36 0.02 0.38 -0.75 4.13 3.41 2bwbD1 VAL 351 HB -0.41 0.08 0.12 -0.04 2.12 1.86 2bwbD1 VAL 351 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.72 2bwbD1 VAL 351 HG23 -0.68 0.01 -0.04 -0.04 0.95 0.20 2bwbD1 ALA 352 H -0.16 0.56 -0.08 -0.55 8.40 8.17 2bwbD1 ALA 352 HA -0.09 -0.00 0.44 -0.75 4.34 3.94 2bwbD1 ALA 352 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 2bwbD1 ALA 353 H -0.15 0.57 -0.24 -0.55 8.40 8.04 2bwbD1 ALA 353 HA -0.11 0.04 0.38 -0.75 4.34 3.90 2bwbD1 ALA 353 HB3 -0.15 0.04 0.10 -0.04 1.41 1.36 2bwbD1 LEU 354 H -0.27 0.54 -0.18 -0.55 8.37 7.91 2bwbD1 LEU 354 HA -0.24 -0.01 0.46 -0.75 4.35 3.81 2bwbD1 LEU 354 HB2 -0.70 0.13 0.13 -0.04 1.64 1.15 2bwbD1 LEU 354 HB3 -0.95 -0.08 -0.03 -0.04 1.64 0.53 2bwbD1 LEU 354 HG -0.26 0.07 -0.04 -0.04 1.64 1.37 2bwbD1 LEU 354 HD13 -0.30 -0.01 -0.18 -0.04 0.93 0.40 2bwbD1 LEU 354 HD23 -0.19 -0.01 -0.23 -0.04 0.89 0.42 2bwbD1 ARG 355 H -0.23 0.61 -0.16 -0.55 8.46 8.13 2bwbD1 ARG 355 HA -0.02 0.02 0.51 -0.75 4.34 4.09 2bwbD1 ARG 355 HB2 -0.07 0.16 0.16 -0.04 1.90 2.11 2bwbD1 ARG 355 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.73 2bwbD1 ARG 355 HG2 0.13 -0.06 0.00 -0.04 1.67 1.70 2bwbD1 ARG 355 HG3 -0.08 0.26 0.05 -0.04 1.67 1.86 2bwbD1 ARG 355 HD2 -0.00 -0.05 -0.10 -0.04 3.22 3.03 2bwbD1 ARG 355 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 2bwbD1 ARG 356 H -0.09 0.44 -0.18 -0.55 8.46 8.07 2bwbD1 ARG 356 HA -0.04 0.06 0.50 -0.75 4.34 4.11 2bwbD1 ARG 356 HB2 -0.07 0.13 0.10 -0.04 1.90 2.02 2bwbD1 ARG 356 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.72 2bwbD1 ARG 356 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 2bwbD1 ARG 356 HG3 -0.06 0.11 0.07 -0.04 1.67 1.76 2bwbD1 ARG 356 HD2 -0.06 0.00 -0.11 -0.04 3.22 3.01 2bwbD1 ARG 356 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.12 2bwbD1 SER 357 H -0.09 0.22 -0.40 -0.55 8.46 7.64 2bwbD1 SER 357 HA -0.04 0.13 0.61 -0.75 4.49 4.43 2bwbD1 SER 357 HB2 -0.09 0.09 -0.07 -0.04 3.95 3.84 2bwbD1 SER 357 HB3 -0.11 0.00 0.15 -0.04 3.93 3.93 2bwbD1 GLY 358 H -0.03 0.30 -0.42 -0.55 8.43 7.73 2bwbD1 GLY 358 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 2bwbD1 GLY 358 HA3 0.01 0.05 0.50 -0.51 4.01 4.06 2bwbD1 GLY 359 H -0.07 0.54 -0.02 -0.55 8.43 8.33 2bwbD1 GLY 359 HA2 -0.08 -0.05 0.24 -0.51 4.01 3.61 2bwbD1 GLY 359 HA3 0.14 0.15 0.69 -0.51 4.01 4.47 2bwbD1 SER 360 H -0.03 0.29 -0.37 -0.55 8.46 7.80 2bwbD1 SER 360 HA 0.00 0.13 0.81 -0.75 4.49 4.67 2bwbD1 SER 360 HB2 -0.00 0.14 0.07 -0.04 3.95 4.11 2bwbD1 SER 360 HB3 -0.03 0.13 0.17 -0.04 3.93 4.16 2bwbD1 VAL 361 H -0.00 0.23 0.16 -0.55 8.24 8.07 2bwbD1 VAL 361 HA -0.07 0.11 0.41 -0.75 4.13 3.83 2bwbD1 VAL 361 HB 0.01 -0.01 0.12 -0.04 2.12 2.19 2bwbD1 VAL 361 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 2bwbD1 VAL 361 HG23 0.01 0.04 0.06 -0.04 0.95 1.02 2bwbD1 GLN 362 H -0.02 0.10 -0.04 -0.55 8.47 7.97 2bwbD1 GLN 362 HA -0.03 0.12 0.40 -0.75 4.36 4.09 2bwbD1 GLN 362 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 2bwbD1 GLN 362 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 2bwbD1 GLN 362 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.33 2bwbD1 GLN 362 HG3 -0.02 0.02 -0.14 -0.04 2.39 2.21 2bwbD1 GLN 362 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2bwbD1 GLN 362 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 2bwbD1 GLY 363 H -0.04 0.06 -0.31 -0.55 8.43 7.59 2bwbD1 GLY 363 HA2 -0.05 0.08 0.46 -0.51 4.01 3.99 2bwbD1 GLY 363 HA3 -0.05 0.10 0.26 -0.51 4.01 3.80 2bwbD1 ALA 364 H -0.09 0.45 -0.14 -0.55 8.40 8.06 2bwbD1 ALA 364 HA -0.14 0.09 0.35 -0.75 4.34 3.88 2bwbD1 ALA 364 HB3 -0.16 0.01 -0.03 -0.04 1.41 1.19 2bwbD1 LEU 365 H -0.14 0.72 -0.14 -0.55 8.37 8.26 2bwbD1 LEU 365 HA -0.40 0.01 0.37 -0.75 4.35 3.57 2bwbD1 LEU 365 HB2 -0.09 0.10 0.14 -0.04 1.64 1.76 2bwbD1 LEU 365 HB3 -0.10 -0.02 -0.07 -0.04 1.64 1.41 2bwbD1 LEU 365 HG -0.13 0.01 0.00 -0.04 1.64 1.49 2bwbD1 LEU 365 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 2bwbD1 LEU 365 HD23 -0.16 -0.00 -0.01 -0.04 0.89 0.68 2bwbD1 ASP 366 H -0.09 0.38 -0.28 -0.55 8.40 7.85 2bwbD1 ASP 366 HA -0.06 0.01 0.46 -0.75 4.63 4.29 2bwbD1 ASP 366 HB2 -0.05 0.05 0.15 -0.04 2.71 2.82 2bwbD1 ASP 366 HB3 -0.06 0.16 0.14 -0.04 2.70 2.91 2bwbD1 SER 367 H -0.10 0.48 -0.14 -0.55 8.46 8.15 2bwbD1 SER 367 HA -0.06 0.05 0.35 -0.75 4.49 4.07 2bwbD1 SER 367 HB2 -0.08 -0.03 0.09 -0.04 3.95 3.89 2bwbD1 SER 367 HB3 -0.12 0.08 0.15 -0.04 3.93 4.00 2bwbD1 LEU 368 H -0.20 0.47 -0.16 -0.55 8.37 7.93 2bwbD1 LEU 368 HA -0.12 0.00 0.35 -0.75 4.35 3.84 2bwbD1 LEU 368 HB2 -0.61 0.07 0.09 -0.04 1.64 1.15 2bwbD1 LEU 368 HB3 -0.48 -0.07 -0.03 -0.04 1.64 1.02 2bwbD1 LEU 368 HG -0.26 0.15 -0.01 -0.04 1.64 1.48 2bwbD1 LEU 368 HD13 -0.54 -0.04 -0.15 -0.04 0.93 0.16 2bwbD1 LEU 368 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.55 2bwbD1 LEU 369 H -0.11 0.34 -0.28 -0.55 8.37 7.77 2bwbD1 LEU 369 HA 0.06 0.04 0.64 -0.75 4.35 4.33 2bwbD1 LEU 369 HB2 -0.02 0.05 0.13 -0.04 1.64 1.76 2bwbD1 LEU 369 HB3 0.03 -0.09 0.04 -0.04 1.64 1.57 2bwbD1 LEU 369 HG -0.01 0.07 0.02 -0.04 1.64 1.67 2bwbD1 LEU 369 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 2bwbD1 LEU 369 HD23 0.23 -0.01 -0.01 -0.04 0.89 1.06 2bwbD1 ASN 370 H -0.04 0.44 -0.15 -0.55 8.53 8.23 2bwbD1 ASN 370 HA -0.01 0.10 0.75 -0.75 4.76 4.84 2bwbD1 ASN 370 HB2 -0.03 0.09 0.06 -0.04 2.88 2.96 2bwbD1 ASN 370 HB3 -0.02 -0.21 0.16 -0.04 2.79 2.68 2bwbD1 ASN 370 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.90 2bwbD1 ASN 370 HD22 -0.03 0.06 0.03 -0.04 7.74 7.77 2bwbD1 GLY 371 H -0.02 0.04 0.05 -0.55 8.43 7.95 2bwbD1 GLY 371 HA2 -0.02 0.27 0.62 -0.51 4.01 4.37 2bwbD1 GLY 371 HA3 -0.02 -0.01 0.22 -0.51 4.01 3.69