============================================================================= 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 -17.131 -4.326 64.587 -99.200 -91.000 HIS 9 0.900 -14.215 -10.708 73.078 -99.200 -91.000 PHE 19 1.000 -2.998 1.305 65.698 -99.200 -91.000 PHE 20 1.000 -4.504 4.969 73.048 -99.200 -91.000 PHE 22 1.000 -16.421 3.713 68.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bweK1 LEU 326 HA -0.04 -0.03 0.11 -0.75 4.35 3.65 2bweK1 LEU 326 HB2 -0.02 0.00 0.06 -0.04 1.64 1.64 2bweK1 LEU 326 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.65 2bweK1 LEU 326 HG -0.02 0.01 0.04 -0.04 1.64 1.63 2bweK1 LEU 326 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2bweK1 LEU 326 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 2bweK1 ASP 327 H -0.06 0.10 -0.01 -0.55 8.40 7.88 2bweK1 ASP 327 HA 0.01 0.12 0.66 -0.75 4.63 4.67 2bweK1 ASP 327 HB2 -0.00 0.32 -0.65 -0.04 2.71 2.34 2bweK1 ASP 327 HB3 -0.01 -0.07 -0.15 -0.04 2.70 2.43 2bweK1 PRO 328 HA 0.00 0.07 0.04 -0.51 4.44 4.04 2bweK1 PRO 328 HB2 0.32 0.04 0.02 -0.04 2.28 2.62 2bweK1 PRO 328 HB3 0.19 0.06 0.06 -0.04 2.02 2.29 2bweK1 PRO 328 HG2 0.21 0.06 0.08 -0.04 2.03 2.35 2bweK1 PRO 328 HG3 0.11 0.10 0.09 -0.04 2.03 2.29 2bweK1 PRO 328 HD2 0.12 0.10 0.13 -0.04 3.68 3.99 2bweK1 PRO 328 HD3 0.07 0.20 0.24 -0.04 3.65 4.12 2bweK1 GLU 329 H 0.16 0.15 -0.07 -0.55 8.60 8.29 2bweK1 GLU 329 HA 0.24 0.06 0.28 -0.75 4.29 4.12 2bweK1 GLU 329 HB2 0.04 0.00 0.01 -0.04 2.09 2.10 2bweK1 GLU 329 HB3 0.04 0.06 -0.02 -0.04 1.99 2.02 2bweK1 GLU 329 HG2 -0.14 0.05 -0.00 -0.04 2.34 2.22 2bweK1 GLU 329 HG3 0.07 -0.02 0.01 -0.04 2.34 2.35 2bweK1 GLU 330 H 0.02 0.16 -0.19 -0.55 8.60 8.03 2bweK1 GLU 330 HA -0.02 0.07 0.59 -0.75 4.29 4.17 2bweK1 GLU 330 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 2bweK1 GLU 330 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.93 2bweK1 GLU 330 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 2bweK1 GLU 330 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 2bweK1 ARG 331 H -0.10 0.53 -0.06 -0.55 8.46 8.27 2bweK1 ARG 331 HA -0.18 0.10 0.38 -0.75 4.34 3.88 2bweK1 ARG 331 HB2 -0.23 -0.03 0.03 -0.04 1.90 1.62 2bweK1 ARG 331 HB3 -0.54 -0.04 -0.01 -0.04 1.80 1.17 2bweK1 ARG 331 HG2 -0.48 0.00 -0.07 -0.04 1.67 1.08 2bweK1 ARG 331 HG3 -0.27 0.03 0.01 -0.04 1.67 1.40 2bweK1 ARG 331 HD2 -0.66 -0.07 -0.10 -0.04 3.22 2.35 2bweK1 ARG 331 HD3 -1.51 -0.01 -0.16 -0.04 3.22 1.50 2bweK1 TYR 332 H -0.07 0.74 -0.04 -0.55 8.29 8.37 2bweK1 TYR 332 HA -0.00 0.20 0.84 -0.75 4.56 4.84 2bweK1 TYR 332 HB2 0.03 0.09 0.05 -0.04 3.06 3.18 2bweK1 TYR 332 HB3 0.01 -0.15 0.16 -0.04 2.98 2.96 2bweK1 TYR 332 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.09 2bweK1 TYR 332 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.70 2bweK1 GLU 333 H -0.02 0.39 -0.56 -0.55 8.60 7.87 2bweK1 GLU 333 HA 0.09 0.05 0.34 -0.75 4.29 4.01 2bweK1 GLU 333 HB2 -0.04 0.23 0.22 -0.04 2.09 2.46 2bweK1 GLU 333 HB3 -0.17 -0.09 0.14 -0.04 1.99 1.84 2bweK1 GLU 333 HG2 0.08 -0.07 -0.15 -0.04 2.34 2.16 2bweK1 GLU 333 HG3 0.04 0.02 0.04 -0.04 2.34 2.39 2bweK1 HIS 334 H -0.14 0.20 -0.03 -0.55 8.41 7.89 2bweK1 HIS 334 HA 0.04 0.05 0.45 -0.75 4.63 4.43 2bweK1 HIS 334 HB2 0.05 0.02 0.08 -0.04 3.26 3.37 2bweK1 HIS 334 HB3 0.04 0.01 0.05 -0.04 3.20 3.26 2bweK1 HIS 334 HD2 0.02 0.02 0.03 -0.04 6.97 7.00 2bweK1 HIS 334 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2bweK1 GLN 335 H 0.16 0.18 -0.44 -0.55 8.47 7.83 2bweK1 GLN 335 HA 0.08 0.03 0.38 -0.75 4.36 4.10 2bweK1 GLN 335 HB2 0.12 0.06 0.12 -0.04 2.15 2.41 2bweK1 GLN 335 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 2bweK1 GLN 335 HG2 0.06 0.26 0.08 -0.04 2.40 2.77 2bweK1 GLN 335 HG3 0.10 -0.09 -0.02 -0.04 2.39 2.34 2bweK1 GLN 335 HE21 0.17 0.04 0.07 -0.04 6.97 7.21 2bweK1 GLN 335 HE22 0.13 0.25 0.12 -0.04 7.69 8.16 2bweK1 LEU 336 H 0.14 0.85 0.14 -0.55 8.37 8.95 2bweK1 LEU 336 HA 0.09 -0.02 0.46 -0.75 4.35 4.13 2bweK1 LEU 336 HB2 0.15 0.16 0.09 -0.04 1.64 1.99 2bweK1 LEU 336 HB3 0.17 -0.04 -0.03 -0.04 1.64 1.71 2bweK1 LEU 336 HG 0.17 0.03 -0.01 -0.04 1.64 1.79 2bweK1 LEU 336 HD13 0.31 -0.00 -0.15 -0.04 0.93 1.05 2bweK1 LEU 336 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.91 2bweK1 ARG 337 H 0.12 0.60 -0.28 -0.55 8.46 8.35 2bweK1 ARG 337 HA 0.10 0.00 0.28 -0.75 4.34 3.98 2bweK1 ARG 337 HB2 0.12 0.14 0.12 -0.04 1.90 2.24 2bweK1 ARG 337 HB3 0.09 0.05 0.06 -0.04 1.80 1.95 2bweK1 ARG 337 HG2 0.08 -0.04 0.05 -0.04 1.67 1.72 2bweK1 ARG 337 HG3 0.08 -0.01 -0.00 -0.04 1.67 1.69 2bweK1 ARG 337 HD2 0.06 0.02 -0.04 -0.04 3.22 3.21 2bweK1 ARG 337 HD3 0.06 -0.02 -0.08 -0.04 3.22 3.14 2bweK1 GLN 338 H 0.08 0.42 -0.04 -0.55 8.47 8.38 2bweK1 GLN 338 HA 0.06 0.02 0.40 -0.75 4.36 4.08 2bweK1 GLN 338 HB2 0.04 0.08 0.16 -0.04 2.15 2.38 2bweK1 GLN 338 HB3 0.03 -0.04 0.00 -0.04 2.02 1.97 2bweK1 GLN 338 HG2 0.03 -0.02 0.06 -0.04 2.40 2.43 2bweK1 GLN 338 HG3 0.05 0.18 0.16 -0.04 2.39 2.73 2bweK1 GLN 338 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 2bweK1 GLN 338 HE22 0.01 0.02 -0.00 -0.04 7.69 7.69 2bweK1 LEU 339 H 0.06 0.61 -0.13 -0.55 8.37 8.37 2bweK1 LEU 339 HA 0.06 0.02 0.45 -0.75 4.35 4.12 2bweK1 LEU 339 HB2 0.06 0.09 0.17 -0.04 1.64 1.92 2bweK1 LEU 339 HB3 0.05 -0.01 0.03 -0.04 1.64 1.67 2bweK1 LEU 339 HG -0.04 0.09 -0.01 -0.04 1.64 1.65 2bweK1 LEU 339 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.68 2bweK1 LEU 339 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.55 2bweK1 ASN 340 H 0.13 0.75 -0.02 -0.55 8.53 8.84 2bweK1 ASN 340 HA 0.22 -0.00 0.20 -0.75 4.76 4.43 2bweK1 ASN 340 HB2 0.16 0.15 0.13 -0.04 2.88 3.28 2bweK1 ASN 340 HB3 0.22 -0.05 -0.07 -0.04 2.79 2.85 2bweK1 ASN 340 HD21 0.22 -0.12 -0.06 -0.04 7.03 7.03 2bweK1 ASN 340 HD22 0.17 0.33 0.08 -0.04 7.74 8.27 2bweK1 ASP 341 H 0.11 0.69 -0.19 -0.55 8.40 8.47 2bweK1 ASP 341 HA 0.11 0.01 0.43 -0.75 4.63 4.43 2bweK1 ASP 341 HB2 0.07 0.06 0.14 -0.04 2.71 2.94 2bweK1 ASP 341 HB3 0.06 -0.06 0.08 -0.04 2.70 2.74 2bweK1 MET 342 H 0.11 0.35 -0.60 -0.55 8.47 7.78 2bweK1 MET 342 HA 0.04 0.11 0.67 -0.75 4.52 4.59 2bweK1 MET 342 HB2 0.24 0.08 0.18 -0.04 2.15 2.61 2bweK1 MET 342 HB3 0.27 -0.07 0.14 -0.04 2.03 2.32 2bweK1 MET 342 HG2 0.07 -0.04 0.01 -0.04 2.63 2.64 2bweK1 MET 342 HG3 0.07 0.04 -0.09 -0.04 2.56 2.55 2bweK1 MET 342 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.06 2bweK1 GLY 343 H -0.08 0.42 -0.36 -0.55 8.43 7.87 2bweK1 GLY 343 HA2 -0.81 0.01 0.27 -0.51 4.01 2.98 2bweK1 GLY 343 HA3 -0.51 0.13 0.70 -0.51 4.01 3.81 2bweK1 PHE 344 H 0.01 0.52 -0.13 -0.55 8.34 8.18 2bweK1 PHE 344 HA -0.25 0.08 0.71 -0.75 4.62 4.41 2bweK1 PHE 344 HB2 -0.07 0.01 0.05 -0.04 3.15 3.09 2bweK1 PHE 344 HB3 -0.07 -0.09 0.00 -0.04 3.06 2.87 2bweK1 PHE 344 HD2 -0.08 0.01 -0.06 -0.04 7.28 7.11 2bweK1 PHE 344 HE2 -0.06 0.05 -0.08 -0.04 7.38 7.24 2bweK1 PHE 344 HZ -0.05 0.02 -0.06 -0.04 7.32 7.19 2bweK1 PHE 345 H -0.36 0.38 0.06 -0.55 8.34 7.86 2bweK1 PHE 345 HA 0.08 0.13 0.42 -0.75 4.62 4.50 2bweK1 PHE 345 HB2 0.02 0.00 0.04 -0.04 3.15 3.18 2bweK1 PHE 345 HB3 0.04 -0.04 0.09 -0.04 3.06 3.11 2bweK1 PHE 345 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.15 2bweK1 PHE 345 HE2 -0.01 0.09 0.01 -0.04 7.38 7.44 2bweK1 PHE 345 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 2bweK1 ASP 346 H 0.16 0.15 -0.27 -0.55 8.40 7.88 2bweK1 ASP 346 HA 0.16 0.10 0.42 -0.75 4.63 4.56 2bweK1 ASP 346 HB2 0.10 0.10 0.04 -0.04 2.71 2.91 2bweK1 ASP 346 HB3 0.10 0.03 0.12 -0.04 2.70 2.90 2bweK1 PHE 347 H 0.26 0.23 0.24 -0.55 8.34 8.52 2bweK1 PHE 347 HA 0.06 0.12 0.22 -0.75 4.62 4.26 2bweK1 PHE 347 HB2 0.05 0.13 0.13 -0.04 3.15 3.43 2bweK1 PHE 347 HB3 0.04 -0.07 0.20 -0.04 3.06 3.20 2bweK1 PHE 347 HD2 0.04 0.02 -0.03 -0.04 7.28 7.27 2bweK1 PHE 347 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 2bweK1 PHE 347 HZ 0.05 -0.08 -0.04 -0.04 7.32 7.21 2bweK1 ASP 348 H 0.18 0.13 0.02 -0.55 8.40 8.19 2bweK1 ASP 348 HA -0.20 0.05 0.38 -0.75 4.63 4.11 2bweK1 ASP 348 HB2 0.06 -0.02 0.09 -0.04 2.71 2.79 2bweK1 ASP 348 HB3 0.00 0.08 -0.01 -0.04 2.70 2.73 2bweK1 ARG 349 H 0.01 0.06 -0.34 -0.55 8.46 7.63 2bweK1 ARG 349 HA -0.04 0.06 0.42 -0.75 4.34 4.02 2bweK1 ARG 349 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 2bweK1 ARG 349 HB3 0.00 0.06 -0.06 -0.04 1.80 1.76 2bweK1 ARG 349 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 2bweK1 ARG 349 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.58 2bweK1 ARG 349 HD2 0.04 -0.01 0.00 -0.04 3.22 3.21 2bweK1 ARG 349 HD3 0.06 0.02 0.00 -0.04 3.22 3.25 2bweK1 ASN 350 H -0.05 0.57 -0.11 -0.55 8.53 8.39 2bweK1 ASN 350 HA -0.11 0.01 0.24 -0.75 4.76 4.15 2bweK1 ASN 350 HB2 -0.07 0.05 0.12 -0.04 2.88 2.95 2bweK1 ASN 350 HB3 -0.07 -0.08 -0.05 -0.04 2.79 2.55 2bweK1 ASN 350 HD21 0.16 0.54 -0.15 -0.04 7.03 7.54 2bweK1 ASN 350 HD22 0.14 -0.11 -0.16 -0.04 7.74 7.57 2bweK1 VAL 351 H -0.36 0.70 -0.04 -0.55 8.24 7.99 2bweK1 VAL 351 HA -0.35 -0.01 0.36 -0.75 4.13 3.38 2bweK1 VAL 351 HB -0.37 0.07 0.10 -0.04 2.12 1.88 2bweK1 VAL 351 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 2bweK1 VAL 351 HG23 -0.82 0.04 -0.03 -0.04 0.95 0.10 2bweK1 ALA 352 H -0.17 0.56 -0.09 -0.55 8.40 8.16 2bweK1 ALA 352 HA -0.09 -0.02 0.42 -0.75 4.34 3.89 2bweK1 ALA 352 HB3 -0.07 0.04 0.13 -0.04 1.41 1.46 2bweK1 ALA 353 H -0.13 0.67 -0.12 -0.55 8.40 8.27 2bweK1 ALA 353 HA -0.10 -0.00 0.36 -0.75 4.34 3.84 2bweK1 ALA 353 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 2bweK1 LEU 354 H -0.25 0.71 -0.13 -0.55 8.37 8.15 2bweK1 LEU 354 HA -0.22 -0.02 0.35 -0.75 4.35 3.70 2bweK1 LEU 354 HB2 -0.63 0.15 0.15 -0.04 1.64 1.27 2bweK1 LEU 354 HB3 -0.92 -0.08 -0.06 -0.04 1.64 0.54 2bweK1 LEU 354 HG -0.23 0.04 -0.06 -0.04 1.64 1.35 2bweK1 LEU 354 HD13 -0.24 -0.02 -0.18 -0.04 0.93 0.46 2bweK1 LEU 354 HD23 -0.15 -0.01 -0.24 -0.04 0.89 0.45 2bweK1 ARG 355 H -0.24 0.77 -0.02 -0.55 8.46 8.41 2bweK1 ARG 355 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 2bweK1 ARG 355 HB2 -0.07 0.14 0.16 -0.04 1.90 2.08 2bweK1 ARG 355 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 2bweK1 ARG 355 HG2 0.16 -0.04 0.02 -0.04 1.67 1.77 2bweK1 ARG 355 HG3 -0.03 0.07 0.02 -0.04 1.67 1.69 2bweK1 ARG 355 HD2 0.08 -0.06 -0.04 -0.04 3.22 3.15 2bweK1 ARG 355 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 2bweK1 ARG 356 H -0.09 0.42 -0.31 -0.55 8.46 7.93 2bweK1 ARG 356 HA -0.03 0.04 0.37 -0.75 4.34 3.96 2bweK1 ARG 356 HB2 -0.07 0.19 0.13 -0.04 1.90 2.11 2bweK1 ARG 356 HB3 -0.04 -0.04 -0.00 -0.04 1.80 1.67 2bweK1 ARG 356 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.60 2bweK1 ARG 356 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.62 2bweK1 ARG 356 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.08 2bweK1 ARG 356 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.09 2bweK1 SER 357 H -0.09 0.27 -0.31 -0.55 8.46 7.79 2bweK1 SER 357 HA -0.04 0.18 0.72 -0.75 4.49 4.60 2bweK1 SER 357 HB2 -0.05 -0.12 0.14 -0.04 3.95 3.88 2bweK1 SER 357 HB3 -0.07 0.11 -0.06 -0.04 3.93 3.86 2bweK1 GLY 358 H -0.03 0.36 -0.50 -0.55 8.43 7.71 2bweK1 GLY 358 HA2 0.04 0.09 0.31 -0.51 4.01 3.93 2bweK1 GLY 358 HA3 0.02 0.02 0.36 -0.51 4.01 3.90 2bweK1 GLY 359 H -0.04 0.62 -0.13 -0.55 8.43 8.33 2bweK1 GLY 359 HA2 0.03 -0.06 0.24 -0.51 4.01 3.70 2bweK1 GLY 359 HA3 0.15 0.18 0.71 -0.51 4.01 4.54 2bweK1 SER 360 H -0.01 0.48 -0.41 -0.55 8.46 7.97 2bweK1 SER 360 HA 0.00 0.06 0.47 -0.75 4.49 4.28 2bweK1 SER 360 HB2 -0.01 0.13 0.10 -0.04 3.95 4.14 2bweK1 SER 360 HB3 -0.03 0.15 0.20 -0.04 3.93 4.22 2bweK1 VAL 361 H -0.01 0.22 0.22 -0.55 8.24 8.13 2bweK1 VAL 361 HA -0.07 0.08 0.31 -0.75 4.13 3.70 2bweK1 VAL 361 HB -0.01 -0.05 0.13 -0.04 2.12 2.15 2bweK1 VAL 361 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 2bweK1 VAL 361 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 2bweK1 GLN 362 H -0.03 0.09 -0.06 -0.55 8.47 7.93 2bweK1 GLN 362 HA -0.04 0.10 0.36 -0.75 4.36 4.02 2bweK1 GLN 362 HB2 -0.02 0.04 0.09 -0.04 2.15 2.22 2bweK1 GLN 362 HB3 -0.02 -0.06 0.08 -0.04 2.02 1.98 2bweK1 GLN 362 HG2 -0.02 0.02 -0.15 -0.04 2.40 2.20 2bweK1 GLN 362 HG3 -0.03 0.02 -0.07 -0.04 2.39 2.26 2bweK1 GLN 362 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2bweK1 GLN 362 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 2bweK1 GLY 363 H -0.04 0.05 -0.41 -0.55 8.43 7.48 2bweK1 GLY 363 HA2 -0.05 0.06 0.41 -0.51 4.01 3.93 2bweK1 GLY 363 HA3 -0.05 0.09 0.26 -0.51 4.01 3.80 2bweK1 ALA 364 H -0.09 0.53 -0.05 -0.55 8.40 8.24 2bweK1 ALA 364 HA -0.12 0.05 0.33 -0.75 4.34 3.85 2bweK1 ALA 364 HB3 -0.15 -0.00 -0.10 -0.04 1.41 1.11 2bweK1 LEU 365 H -0.15 0.69 -0.18 -0.55 8.37 8.19 2bweK1 LEU 365 HA -0.41 -0.02 0.40 -0.75 4.35 3.57 2bweK1 LEU 365 HB2 -0.12 0.22 0.14 -0.04 1.64 1.83 2bweK1 LEU 365 HB3 -0.12 0.02 -0.04 -0.04 1.64 1.46 2bweK1 LEU 365 HG -0.17 -0.04 -0.03 -0.04 1.64 1.36 2bweK1 LEU 365 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2bweK1 LEU 365 HD23 -0.38 -0.01 -0.00 -0.04 0.89 0.46 2bweK1 ASP 366 H -0.09 0.38 -0.15 -0.55 8.40 7.99 2bweK1 ASP 366 HA -0.05 0.02 0.43 -0.75 4.63 4.27 2bweK1 ASP 366 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 2bweK1 ASP 366 HB3 -0.05 0.11 0.16 -0.04 2.70 2.88 2bweK1 SER 367 H -0.08 0.54 -0.06 -0.55 8.46 8.31 2bweK1 SER 367 HA -0.05 0.07 0.50 -0.75 4.49 4.25 2bweK1 SER 367 HB2 -0.10 0.13 0.20 -0.04 3.95 4.15 2bweK1 SER 367 HB3 -0.07 -0.12 -0.07 -0.04 3.93 3.62 2bweK1 LEU 368 H -0.15 0.69 -0.13 -0.55 8.37 8.23 2bweK1 LEU 368 HA -0.05 -0.06 0.44 -0.75 4.35 3.93 2bweK1 LEU 368 HB2 -0.43 0.15 0.15 -0.04 1.64 1.48 2bweK1 LEU 368 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.46 2bweK1 LEU 368 HG -0.18 0.06 -0.01 -0.04 1.64 1.47 2bweK1 LEU 368 HD13 -0.45 -0.03 -0.13 -0.04 0.93 0.29 2bweK1 LEU 368 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 2bweK1 LEU 369 H -0.06 0.50 -0.18 -0.55 8.37 8.08 2bweK1 LEU 369 HA 0.08 0.06 0.55 -0.75 4.35 4.28 2bweK1 LEU 369 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 2bweK1 LEU 369 HB3 0.03 -0.06 0.13 -0.04 1.64 1.70 2bweK1 LEU 369 HG -0.02 0.12 0.02 -0.04 1.64 1.72 2bweK1 LEU 369 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2bweK1 LEU 369 HD23 0.26 -0.01 -0.02 -0.04 0.89 1.07 2bweK1 ASN 370 H -0.01 0.22 -0.41 -0.55 8.53 7.79 2bweK1 ASN 370 HA 0.01 0.14 0.60 -0.75 4.76 4.75 2bweK1 ASN 370 HB2 -0.01 0.04 -0.10 -0.04 2.88 2.77 2bweK1 ASN 370 HB3 -0.00 -0.06 0.13 -0.04 2.79 2.82 2bweK1 ASN 370 HD21 -0.01 -0.07 -0.11 -0.04 7.03 6.80 2bweK1 ASN 370 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.65 2bweK1 GLY 371 H -0.01 0.23 0.01 -0.55 8.43 8.12 2bweK1 GLY 371 HA2 -0.01 -0.09 0.42 -0.51 4.01 3.82 2bweK1 GLY 371 HA3 0.00 -0.05 0.21 -0.51 4.01 3.67 2bweK1 ASP 372 H -0.01 0.02 0.02 -0.55 8.40 7.88 2bweK1 ASP 372 HA -0.03 0.23 0.18 -0.75 4.63 4.26 2bweK1 ASP 372 HB2 -0.02 0.04 0.01 -0.04 2.71 2.70 2bweK1 ASP 372 HB3 -0.03 0.03 0.00 -0.04 2.70 2.66