============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 4 0.840 -19.991 -11.402 16.732 -99.200 -91.000 TYR 5 0.840 -19.296 -17.560 11.154 -99.200 -91.000 PHE 14 1.000 -24.076 -13.291 -0.159 -99.200 -91.000 TYR 38 0.840 -14.394 10.280 5.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wqiA1 GLU 352 HA 0.02 -0.11 0.21 -0.75 4.29 3.66 2wqiA1 GLU 352 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 2wqiA1 GLU 352 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 2wqiA1 GLU 352 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 2wqiA1 GLU 352 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2wqiA1 ASP 353 H 0.06 0.03 0.08 -0.55 8.40 8.02 2wqiA1 ASP 353 HA -0.07 0.12 0.57 -0.75 4.63 4.50 2wqiA1 ASP 353 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.66 2wqiA1 ASP 353 HB3 -0.28 0.03 0.04 -0.04 2.70 2.45 2wqiA1 THR 354 H -0.19 0.11 0.17 -0.55 8.28 7.82 2wqiA1 THR 354 HA -0.13 0.18 0.74 -0.75 4.39 4.43 2wqiA1 THR 354 HB -0.11 -0.05 0.11 -0.04 4.32 4.23 2wqiA1 THR 354 HG23 -0.43 -0.00 -0.12 -0.04 1.22 0.63 2wqiA1 TYR 355 H -0.12 0.26 0.21 -0.55 8.29 8.09 2wqiA1 TYR 355 HA -0.05 0.15 0.84 -0.75 4.56 4.75 2wqiA1 TYR 355 HB2 -0.08 0.01 -0.01 -0.04 3.06 2.93 2wqiA1 TYR 355 HB3 -0.03 0.00 -0.01 -0.04 2.98 2.91 2wqiA1 TYR 355 HD2 -0.02 0.04 -0.08 -0.04 7.15 7.05 2wqiA1 TYR 355 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 2wqiA1 TYR 356 H 0.26 0.23 0.16 -0.55 8.29 8.39 2wqiA1 TYR 356 HA 0.07 0.19 0.96 -0.75 4.56 5.03 2wqiA1 TYR 356 HB2 0.04 -0.02 0.04 -0.04 3.06 3.08 2wqiA1 TYR 356 HB3 0.04 0.02 -0.03 -0.04 2.98 2.98 2wqiA1 TYR 356 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 2wqiA1 TYR 356 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.72 2wqiA1 LEU 357 H 0.14 0.26 0.17 -0.55 8.37 8.39 2wqiA1 LEU 357 HA 0.10 0.16 0.71 -0.75 4.35 4.57 2wqiA1 LEU 357 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 2wqiA1 LEU 357 HB3 0.06 0.06 -0.06 -0.04 1.64 1.66 2wqiA1 LEU 357 HG 0.05 -0.02 -0.08 -0.04 1.64 1.56 2wqiA1 LEU 357 HD13 0.09 0.00 -0.24 -0.04 0.93 0.74 2wqiA1 LEU 357 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 2wqiA1 GLN 358 H 0.06 0.19 0.15 -0.55 8.47 8.33 2wqiA1 GLN 358 HA 0.07 0.16 0.84 -0.75 4.36 4.67 2wqiA1 GLN 358 HB2 0.03 -0.00 0.05 -0.04 2.15 2.19 2wqiA1 GLN 358 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 2wqiA1 GLN 358 HG2 0.04 0.06 -0.15 -0.04 2.40 2.31 2wqiA1 GLN 358 HG3 0.05 -0.03 -0.14 -0.04 2.39 2.23 2wqiA1 GLN 358 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2wqiA1 GLN 358 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2wqiA1 VAL 359 H 0.05 0.24 0.14 -0.55 8.24 8.12 2wqiA1 VAL 359 HA 0.06 0.18 0.91 -0.75 4.13 4.53 2wqiA1 VAL 359 HB 0.11 0.02 -0.09 -0.04 2.12 2.12 2wqiA1 VAL 359 HG13 0.14 0.04 -0.34 -0.04 0.97 0.78 2wqiA1 VAL 359 HG23 0.25 -0.01 -0.13 -0.04 0.95 1.01 2wqiA1 ARG 360 H 0.03 0.21 0.12 -0.55 8.46 8.27 2wqiA1 ARG 360 HA 0.01 0.12 0.87 -0.75 4.34 4.58 2wqiA1 GLY 361 H 0.01 0.17 0.07 -0.55 8.43 8.13 2wqiA1 GLY 361 HA2 0.02 0.02 0.42 -0.51 4.01 3.96 2wqiA1 GLY 361 HA3 0.04 0.20 0.84 -0.51 4.01 4.57 2wqiA1 ARG 362 H 0.03 0.20 0.18 -0.55 8.46 8.32 2wqiA1 ARG 362 HA 0.12 0.14 0.46 -0.75 4.34 4.31 2wqiA1 ARG 362 HB2 0.03 0.06 0.14 -0.04 1.90 2.08 2wqiA1 ARG 362 HB3 0.04 -0.02 0.16 -0.04 1.80 1.94 2wqiA1 ARG 362 HG2 0.05 0.05 -0.02 -0.04 1.67 1.72 2wqiA1 ARG 362 HG3 0.09 -0.01 -0.21 -0.04 1.67 1.50 2wqiA1 ARG 362 HD2 0.13 -0.03 0.07 -0.04 3.22 3.35 2wqiA1 ARG 362 HD3 0.04 0.04 0.03 -0.04 3.22 3.29 2wqiA1 GLU 363 H 0.05 0.09 -0.02 -0.55 8.60 8.17 2wqiA1 GLU 363 HA 0.04 0.12 0.42 -0.75 4.29 4.12 2wqiA1 ASN 364 H 0.06 0.04 -0.32 -0.55 8.53 7.76 2wqiA1 ASN 364 HA 0.03 0.07 0.44 -0.75 4.76 4.54 2wqiA1 ASN 364 HB2 0.07 0.15 -0.02 -0.04 2.88 3.03 2wqiA1 ASN 364 HB3 0.05 0.01 -0.05 -0.04 2.79 2.76 2wqiA1 ASN 364 HD21 0.02 -0.04 0.07 -0.04 7.03 7.04 2wqiA1 ASN 364 HD22 0.03 0.47 0.21 -0.04 7.74 8.42 2wqiA1 PHE 365 H 0.20 0.56 -0.21 -0.55 8.34 8.34 2wqiA1 PHE 365 HA 0.01 0.01 0.35 -0.75 4.62 4.23 2wqiA1 PHE 365 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 2wqiA1 PHE 365 HB3 0.01 0.06 0.18 -0.04 3.06 3.27 2wqiA1 PHE 365 HD2 0.01 -0.00 -0.03 -0.04 7.28 7.22 2wqiA1 PHE 365 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2wqiA1 PHE 365 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 2wqiA1 GLU 366 H 0.09 0.60 -0.17 -0.55 8.60 8.57 2wqiA1 GLU 366 HA -0.22 0.02 0.41 -0.75 4.29 3.74 2wqiA1 GLU 366 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 2wqiA1 GLU 366 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2wqiA1 GLU 366 HG2 0.10 -0.05 0.02 -0.04 2.34 2.37 2wqiA1 GLU 366 HG3 0.12 0.37 0.08 -0.04 2.34 2.86 2wqiA1 ILE 367 H -0.03 0.47 -0.14 -0.55 8.25 8.01 2wqiA1 ILE 367 HA -0.04 0.03 0.49 -0.75 4.18 3.91 2wqiA1 ILE 367 HB -0.01 0.09 0.19 -0.04 1.89 2.12 2wqiA1 ILE 367 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 2wqiA1 ILE 367 HG13 -0.01 0.05 0.10 -0.04 1.21 1.31 2wqiA1 ILE 367 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.75 2wqiA1 ILE 367 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.76 2wqiA1 LEU 368 H -0.07 0.63 -0.05 -0.55 8.37 8.33 2wqiA1 LEU 368 HA -0.06 0.00 0.41 -0.75 4.35 3.95 2wqiA1 LEU 368 HB2 -0.07 0.09 0.11 -0.04 1.64 1.73 2wqiA1 LEU 368 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 2wqiA1 LEU 368 HG -0.01 0.10 0.07 -0.04 1.64 1.76 2wqiA1 LEU 368 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 2wqiA1 LEU 368 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2wqiA1 MET 369 H -0.32 0.63 -0.17 -0.55 8.47 8.07 2wqiA1 MET 369 HA -0.20 0.01 0.50 -0.75 4.52 4.07 2wqiA1 MET 369 HB2 -0.75 0.15 0.14 -0.04 2.15 1.65 2wqiA1 MET 369 HB3 -0.28 0.06 0.08 -0.04 2.03 1.85 2wqiA1 MET 369 HG2 -0.23 -0.01 0.00 -0.04 2.63 2.35 2wqiA1 MET 369 HG3 -0.15 -0.04 0.02 -0.04 2.56 2.35 2wqiA1 MET 369 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 2wqiA1 LYS 370 H -0.12 0.51 -0.16 -0.55 8.42 8.09 2wqiA1 LYS 370 HA -0.06 0.01 0.49 -0.75 4.32 4.00 2wqiA1 LYS 370 HB2 -0.06 0.02 0.16 -0.04 1.87 1.95 2wqiA1 LYS 370 HB3 -0.05 0.16 0.21 -0.04 1.79 2.06 2wqiA1 LEU 371 H -0.06 0.48 -0.12 -0.55 8.37 8.12 2wqiA1 LEU 371 HA -0.04 0.04 0.59 -0.75 4.35 4.19 2wqiA1 LEU 371 HB2 -0.04 0.08 0.12 -0.04 1.64 1.76 2wqiA1 LEU 371 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.57 2wqiA1 LEU 371 HG -0.04 0.16 0.06 -0.04 1.64 1.78 2wqiA1 LEU 371 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 2wqiA1 LEU 371 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.80 2wqiA1 LYS 372 H -0.07 0.67 -0.04 -0.55 8.42 8.43 2wqiA1 LYS 372 HA -0.04 0.01 0.46 -0.75 4.32 4.00 2wqiA1 LYS 372 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.86 2wqiA1 LYS 372 HB3 -0.07 0.09 0.25 -0.04 1.79 2.02 2wqiA1 LYS 372 HG2 -0.04 0.01 -0.48 -0.04 1.46 0.91 2wqiA1 LYS 372 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 2wqiA1 LYS 372 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.60 2wqiA1 LYS 372 HD3 -0.07 0.02 0.05 -0.04 1.68 1.64 2wqiA1 LYS 372 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 2wqiA1 LYS 372 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 2wqiA1 GLU 373 H -0.06 0.61 -0.17 -0.55 8.60 8.44 2wqiA1 GLU 373 HA -0.03 -0.00 0.43 -0.75 4.29 3.93 2wqiA1 GLU 373 HB2 -0.05 0.08 0.16 -0.04 2.09 2.24 2wqiA1 GLU 373 HB3 -0.04 0.14 0.18 -0.04 1.99 2.23 2wqiA1 GLU 373 HG2 -0.03 -0.02 -0.12 -0.04 2.34 2.12 2wqiA1 GLU 373 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.29 2wqiA1 SER 374 H -0.04 0.49 -0.14 -0.55 8.46 8.23 2wqiA1 SER 374 HA -0.04 -0.00 0.38 -0.75 4.49 4.07 2wqiA1 SER 374 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.88 2wqiA1 SER 374 HB3 -0.04 0.03 0.14 -0.04 3.93 4.02 2wqiA1 LEU 375 H -0.03 0.60 -0.15 -0.55 8.37 8.24 2wqiA1 LEU 375 HA -0.03 0.00 0.40 -0.75 4.35 3.97 2wqiA1 LEU 375 HB2 -0.03 0.09 0.15 -0.04 1.64 1.82 2wqiA1 LEU 375 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.56 2wqiA1 LEU 375 HG -0.03 0.06 0.08 -0.04 1.64 1.71 2wqiA1 LEU 375 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2wqiA1 LEU 375 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2wqiA1 GLU 376 H -0.03 0.48 -0.20 -0.55 8.60 8.31 2wqiA1 GLU 376 HA -0.02 0.09 0.61 -0.75 4.29 4.21 2wqiA1 GLU 376 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 2wqiA1 GLU 376 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 2wqiA1 GLU 376 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 2wqiA1 GLU 376 HG3 -0.02 0.16 0.07 -0.04 2.34 2.51 2wqiA1 LEU 377 H -0.03 0.72 0.06 -0.55 8.37 8.57 2wqiA1 LEU 377 HA -0.02 0.03 0.44 -0.75 4.35 4.04 2wqiA1 LEU 377 HB2 -0.03 0.10 0.12 -0.04 1.64 1.78 2wqiA1 LEU 377 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.52 2wqiA1 LEU 377 HG -0.02 0.06 0.09 -0.04 1.64 1.73 2wqiA1 LEU 377 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2wqiA1 LEU 377 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 2wqiA1 MET 378 H -0.04 0.51 -0.27 -0.55 8.47 8.13 2wqiA1 MET 378 HA -0.06 -0.01 0.39 -0.75 4.52 4.09 2wqiA1 MET 378 HB2 -0.08 -0.08 0.11 -0.04 2.15 2.07 2wqiA1 MET 378 HB3 -0.07 0.08 0.13 -0.04 2.03 2.14 2wqiA1 MET 378 HG2 -0.04 0.29 0.05 -0.04 2.63 2.90 2wqiA1 MET 378 HG3 -0.03 -0.03 -0.19 -0.04 2.56 2.27 2wqiA1 MET 378 HE3 -0.04 -0.02 -0.02 -0.04 2.10 1.98 2wqiA1 GLU 379 H -0.03 0.35 -0.60 -0.55 8.60 7.78 2wqiA1 GLU 379 HA -0.02 0.02 0.36 -0.75 4.29 3.91 2wqiA1 GLU 379 HB2 -0.02 0.21 0.10 -0.04 2.09 2.35 2wqiA1 GLU 379 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.95 2wqiA1 LEU 380 H -0.02 0.57 -0.42 -0.55 8.37 7.95 2wqiA1 LEU 380 HA -0.01 0.10 0.63 -0.75 4.35 4.32 2wqiA1 LEU 380 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 2wqiA1 LEU 380 HB3 -0.01 -0.09 0.12 -0.04 1.64 1.61 2wqiA1 LEU 380 HG -0.02 0.05 0.02 -0.04 1.64 1.66 2wqiA1 LEU 380 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 2wqiA1 LEU 380 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.75 2wqiA1 VAL 381 H -0.03 0.38 -0.26 -0.55 8.24 7.78 2wqiA1 VAL 381 HA -0.02 0.06 0.55 -0.75 4.13 3.96 2wqiA1 VAL 381 HB -0.04 0.10 0.12 -0.04 2.12 2.26 2wqiA1 VAL 381 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 2wqiA1 VAL 381 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 2wqiA1 PRO 382 HA -0.00 0.08 0.47 -0.51 4.44 4.47 2wqiA1 PRO 382 HB2 0.00 -0.15 0.08 -0.04 2.28 2.16 2wqiA1 PRO 382 HB3 -0.00 0.03 0.13 -0.04 2.02 2.15 2wqiA1 PRO 382 HG2 -0.00 0.00 0.12 -0.04 2.03 2.10 2wqiA1 PRO 382 HG3 -0.00 0.10 0.14 -0.04 2.03 2.23 2wqiA1 PRO 382 HD2 -0.01 0.00 0.23 -0.04 3.68 3.86 2wqiA1 PRO 382 HD3 -0.01 0.32 0.34 -0.04 3.65 4.26 2wqiA1 GLN 383 H 0.00 0.15 0.21 -0.55 8.47 8.29 2wqiA1 GLN 383 HA 0.01 0.12 0.33 -0.75 4.36 4.07 2wqiA1 GLN 383 HB2 0.00 0.08 0.17 -0.04 2.15 2.37 2wqiA1 GLN 383 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 2wqiA1 GLN 383 HG2 0.01 0.03 0.02 -0.04 2.40 2.41 2wqiA1 GLN 383 HG3 0.01 -0.07 -0.10 -0.04 2.39 2.19 2wqiA1 GLN 383 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 2wqiA1 GLN 383 HE22 0.02 -0.06 0.01 -0.04 7.69 7.61 2wqiA1 PRO 384 HA 0.01 0.07 0.50 -0.51 4.44 4.51 2wqiA1 PRO 384 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 2wqiA1 PRO 384 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 2wqiA1 PRO 384 HG2 0.01 0.07 0.04 -0.04 2.03 2.10 2wqiA1 PRO 384 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2wqiA1 PRO 384 HD2 0.00 0.05 -0.09 -0.04 3.68 3.61 2wqiA1 PRO 384 HD3 0.00 0.10 0.13 -0.04 3.65 3.84 2wqiA1 LEU 385 H 0.01 0.35 -0.32 -0.55 8.37 7.87 2wqiA1 LEU 385 HA 0.03 0.05 0.55 -0.75 4.35 4.23 2wqiA1 LEU 385 HB2 0.01 0.18 0.04 -0.04 1.64 1.83 2wqiA1 LEU 385 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 2wqiA1 LEU 385 HG 0.01 -0.03 0.02 -0.04 1.64 1.59 2wqiA1 LEU 385 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2wqiA1 LEU 385 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2wqiA1 VAL 386 H 0.02 0.40 -0.11 -0.55 8.24 8.00 2wqiA1 VAL 386 HA 0.05 0.04 0.51 -0.75 4.13 3.97 2wqiA1 VAL 386 HB 0.02 0.08 0.16 -0.04 2.12 2.34 2wqiA1 VAL 386 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2wqiA1 VAL 386 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.88 2wqiA1 ASP 387 H 0.04 0.67 -0.07 -0.55 8.40 8.49 2wqiA1 ASP 387 HA 0.04 0.02 0.41 -0.75 4.63 4.35 2wqiA1 ASP 387 HB2 0.02 0.10 0.17 -0.04 2.71 2.96 2wqiA1 ASP 387 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 2wqiA1 SER 388 H 0.04 0.50 -0.14 -0.55 8.46 8.32 2wqiA1 SER 388 HA 0.02 0.01 0.47 -0.75 4.49 4.24 2wqiA1 SER 388 HB2 0.05 0.08 0.18 -0.04 3.95 4.22 2wqiA1 SER 388 HB3 0.03 -0.04 0.01 -0.04 3.93 3.89 2wqiA1 TYR 389 H 0.16 0.65 -0.16 -0.55 8.29 8.38 2wqiA1 TYR 389 HA -0.00 -0.02 0.47 -0.75 4.56 4.25 2wqiA1 TYR 389 HB2 -0.00 -0.01 0.14 -0.04 3.06 3.14 2wqiA1 TYR 389 HB3 -0.00 0.16 0.24 -0.04 2.98 3.34 2wqiA1 TYR 389 HD2 -0.00 0.03 -0.05 -0.04 7.15 7.08 2wqiA1 TYR 389 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 2wqiA1 ARG 390 H 0.12 0.60 -0.16 -0.55 8.46 8.46 2wqiA1 ARG 390 HA -0.18 0.00 0.42 -0.75 4.34 3.83 2wqiA1 ARG 390 HB2 0.04 0.10 0.14 -0.04 1.90 2.14 2wqiA1 ARG 390 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 2wqiA1 ARG 390 HG2 0.24 -0.06 0.01 -0.04 1.67 1.81 2wqiA1 ARG 390 HG3 0.18 0.29 0.04 -0.04 1.67 2.13 2wqiA1 ARG 390 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.17 2wqiA1 ARG 390 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2wqiA1 GLN 391 H -0.02 0.52 -0.17 -0.55 8.47 8.24 2wqiA1 GLN 391 HA -0.04 -0.00 0.44 -0.75 4.36 4.01 2wqiA1 GLN 391 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 2wqiA1 GLN 391 HB3 -0.02 0.16 0.22 -0.04 2.02 2.33 2wqiA1 GLN 391 HG2 -0.02 -0.01 -0.16 -0.04 2.40 2.17 2wqiA1 GLN 391 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 2wqiA1 GLN 391 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2wqiA1 GLN 391 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2wqiA1 GLN 392 H -0.10 0.57 -0.11 -0.55 8.47 8.29 2wqiA1 GLN 392 HA -0.06 0.01 0.47 -0.75 4.36 4.02 2wqiA1 GLN 392 HB2 -0.16 0.14 0.15 -0.04 2.15 2.24 2wqiA1 GLN 392 HB3 -0.08 -0.07 0.02 -0.04 2.02 1.85 2wqiA1 GLN 392 HG2 -0.03 -0.07 0.03 -0.04 2.40 2.29 2wqiA1 GLN 392 HG3 -0.03 0.28 0.07 -0.04 2.39 2.66 2wqiA1 GLN 392 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2wqiA1 GLN 392 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2wqiA1 GLN 393 H -0.30 0.54 -0.11 -0.55 8.47 8.04 2wqiA1 GLN 393 HA -0.17 -0.03 0.42 -0.75 4.36 3.83 2wqiA1 GLN 393 HB2 -0.30 0.09 0.16 -0.04 2.15 2.06 2wqiA1 GLN 393 HB3 -0.17 -0.03 0.03 -0.04 2.02 1.81 2wqiA1 GLN 393 HG2 -1.09 0.20 0.08 -0.04 2.40 1.55 2wqiA1 GLN 393 HG3 -0.70 -0.06 -0.00 -0.04 2.39 1.58 2wqiA1 GLN 393 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 2wqiA1 GLN 393 HE22 -0.32 0.02 -0.01 -0.04 7.69 7.34 2wqiA1 GLN 394 H -0.10 0.42 -0.28 -0.55 8.47 7.96 2wqiA1 GLN 394 HA -0.05 0.01 0.44 -0.75 4.36 4.01 2wqiA1 GLN 394 HB2 -0.04 0.16 0.12 -0.04 2.15 2.35 2wqiA1 GLN 394 HB3 -0.03 -0.08 0.04 -0.04 2.02 1.90 2wqiA1 LEU 395 H -0.06 0.26 -0.30 -0.55 8.37 7.73 2wqiA1 LEU 395 HA -0.03 0.03 0.59 -0.75 4.35 4.19 2wqiA1 LEU 395 HB2 -0.04 0.11 0.12 -0.04 1.64 1.80 2wqiA1 LEU 395 HB3 -0.03 -0.10 0.05 -0.04 1.64 1.53 2wqiA1 LEU 395 HG -0.03 0.16 0.07 -0.04 1.64 1.80 2wqiA1 LEU 395 HD13 -0.02 -0.04 -0.00 -0.04 0.93 0.83 2wqiA1 LEU 395 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 2wqiA1 LEU 396 H -0.06 0.34 -0.20 -0.55 8.37 7.91 2wqiA1 LEU 396 HA -0.03 0.06 0.30 -0.75 4.35 3.93 2wqiA1 LEU 396 HB2 -0.06 0.06 0.11 -0.04 1.64 1.71 2wqiA1 LEU 396 HB3 -0.03 -0.07 0.06 -0.04 1.64 1.56 2wqiA1 LEU 396 HG -0.05 0.14 -0.03 -0.04 1.64 1.66 2wqiA1 LEU 396 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.72 2wqiA1 LEU 396 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77