============================================================================= 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. PHE 5 1.000 -132.008 38.998 50.770 -99.200 -91.000 PHE 9 1.000 -127.550 40.637 52.838 -99.200 -91.000 PHE 11 1.000 -124.065 38.409 57.668 -99.200 -91.000 PHE 23 1.000 -120.525 32.583 63.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d26B1 PRO 362 HA -0.00 -0.03 0.11 -0.51 4.44 4.02 2d26B1 PRO 362 HB2 0.01 -0.01 0.12 -0.04 2.28 2.35 2d26B1 PRO 362 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 2d26B1 PRO 362 HG2 0.00 -0.01 0.01 -0.04 2.03 2.00 2d26B1 PRO 362 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 2d26B1 PRO 362 HD2 0.00 -0.01 -0.02 -0.04 3.68 3.61 2d26B1 PRO 362 HD3 0.00 -0.00 0.02 -0.04 3.65 3.63 2d26B1 GLU 363 H -0.00 0.15 0.05 -0.55 8.60 8.25 2d26B1 GLU 363 HA 0.00 0.11 0.67 -0.75 4.29 4.32 2d26B1 GLU 363 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 2d26B1 GLU 363 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.12 2d26B1 GLU 363 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 2d26B1 GLU 363 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2d26B1 VAL 364 H 0.01 0.30 0.16 -0.55 8.24 8.16 2d26B1 VAL 364 HA -0.03 0.16 0.89 -0.75 4.13 4.39 2d26B1 LYS 365 H -0.08 0.27 0.15 -0.55 8.42 8.22 2d26B1 LYS 365 HA 0.12 0.16 0.80 -0.75 4.32 4.64 2d26B1 PHE 366 H 0.25 0.19 0.04 -0.55 8.34 8.27 2d26B1 PHE 366 HA -0.18 0.21 0.88 -0.75 4.62 4.77 2d26B1 PHE 366 HB2 -0.19 -0.01 0.19 -0.04 3.15 3.09 2d26B1 PHE 366 HB3 -0.48 0.05 0.11 -0.04 3.06 2.69 2d26B1 PHE 366 HD2 -0.96 -0.05 -0.14 -0.04 7.28 6.09 2d26B1 PHE 366 HE2 -0.19 0.01 -0.09 -0.04 7.38 7.07 2d26B1 PHE 366 HZ -0.09 0.01 -0.05 -0.04 7.32 7.15 2d26B1 ASN 367 H -0.02 0.24 -0.16 -0.55 8.53 8.05 2d26B1 ASN 367 HA 0.08 0.23 0.92 -0.75 4.76 5.23 2d26B1 ASN 367 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 2d26B1 ASN 367 HB3 0.03 -0.05 -0.12 -0.04 2.79 2.62 2d26B1 ASN 367 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 2d26B1 ASN 367 HD22 0.01 -0.01 0.01 -0.04 7.74 7.72 2d26B1 LYS 368 H 0.13 0.35 -0.08 -0.55 8.42 8.26 2d26B1 LYS 368 HA 0.08 0.10 0.46 -0.75 4.32 4.21 2d26B1 LYS 368 HB2 0.05 0.03 0.19 -0.04 1.87 2.10 2d26B1 LYS 368 HB3 0.03 0.10 -0.06 -0.04 1.79 1.82 2d26B1 LYS 368 HG2 -0.02 -0.22 -0.19 -0.04 1.46 0.99 2d26B1 LYS 368 HG3 0.05 0.24 -0.22 -0.04 1.46 1.49 2d26B1 LYS 368 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2d26B1 LYS 368 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 2d26B1 LYS 368 HE2 -0.12 -0.03 -0.01 -0.04 2.99 2.79 2d26B1 LYS 368 HE3 -0.04 0.06 -0.01 -0.04 2.99 2.96 2d26B1 PRO 369 HA 0.16 0.69 0.94 -0.51 4.44 5.72 2d26B1 PRO 369 HB2 0.06 -0.04 0.08 -0.04 2.28 2.34 2d26B1 PRO 369 HB3 0.04 -0.07 0.12 -0.04 2.02 2.07 2d26B1 PRO 369 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 2d26B1 PRO 369 HG3 0.06 0.23 0.21 -0.04 2.03 2.48 2d26B1 PRO 369 HD2 0.06 0.05 0.24 -0.04 3.68 3.98 2d26B1 PRO 369 HD3 0.06 0.13 0.25 -0.04 3.65 4.04 2d26B1 PHE 370 H -0.04 0.46 0.32 -0.55 8.34 8.52 2d26B1 PHE 370 HA 0.02 0.07 0.43 -0.75 4.62 4.39 2d26B1 PHE 370 HB2 0.07 -0.07 0.17 -0.04 3.15 3.28 2d26B1 PHE 370 HB3 0.05 0.19 -0.27 -0.04 3.06 2.98 2d26B1 PHE 370 HD2 0.20 0.22 -0.11 -0.04 7.28 7.54 2d26B1 PHE 370 HE2 0.23 0.01 -0.11 -0.04 7.38 7.46 2d26B1 PHE 370 HZ 0.14 -0.03 -0.06 -0.04 7.32 7.33 2d26B1 VAL 371 H 0.27 0.22 0.17 -0.55 8.24 8.36 2d26B1 VAL 371 HA -0.47 0.15 1.28 -0.75 4.13 4.34 2d26B1 PHE 372 H -1.05 0.43 0.35 -0.55 8.34 7.51 2d26B1 PHE 372 HA 0.18 0.18 0.76 -0.75 4.62 4.99 2d26B1 PHE 372 HB2 0.07 -0.12 0.10 -0.04 3.15 3.16 2d26B1 PHE 372 HB3 0.17 0.02 0.01 -0.04 3.06 3.22 2d26B1 PHE 372 HD2 -0.22 -0.05 -0.19 -0.04 7.28 6.79 2d26B1 PHE 372 HE2 -0.09 -0.06 -0.30 -0.04 7.38 6.89 2d26B1 PHE 372 HZ -0.05 0.02 -0.22 -0.04 7.32 7.03 2d26B1 LEU 373 H 0.32 0.11 -0.00 -0.55 8.37 8.26 2d26B1 LEU 373 HA 0.19 0.00 0.51 -0.75 4.35 4.30 2d26B1 LEU 373 HB2 0.02 0.23 -0.08 -0.04 1.64 1.76 2d26B1 LEU 373 HB3 0.09 -0.06 -0.14 -0.04 1.64 1.48 2d26B1 LEU 373 HG 0.07 0.03 -0.17 -0.04 1.64 1.53 2d26B1 LEU 373 HD13 0.04 0.06 0.09 -0.04 0.93 1.07 2d26B1 LEU 373 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2d26B1 ILE 374 H 0.24 0.05 -0.01 -0.55 8.25 7.99 2d26B1 ILE 374 HA 0.10 0.10 0.55 -0.75 4.18 4.17 2d26B1 ILE 375 H 0.07 0.16 0.20 -0.55 8.25 8.13 2d26B1 ILE 375 HA 0.06 0.15 0.96 -0.75 4.18 4.60 2d26B1 ILE 375 HB 0.05 -0.10 -0.03 -0.04 1.89 1.76 2d26B1 ILE 375 HG12 0.05 0.08 -0.07 -0.04 1.49 1.51 2d26B1 ILE 375 HG13 0.07 -0.04 -1.04 -0.04 1.21 0.16 2d26B1 ILE 375 HG23 0.03 0.09 -0.25 -0.04 0.93 0.77 2d26B1 ILE 375 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 2d26B1 GLU 376 H 0.04 0.52 0.24 -0.55 8.60 8.85 2d26B1 GLU 376 HA 0.03 -0.02 0.59 -0.75 4.29 4.14 2d26B1 GLU 376 HB2 0.03 -0.06 0.18 -0.04 2.09 2.19 2d26B1 GLU 376 HB3 0.02 0.61 0.34 -0.04 1.99 2.92 2d26B1 GLU 376 HG2 0.03 0.00 0.09 -0.04 2.34 2.42 2d26B1 GLU 376 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 2d26B1 GLN 377 H 0.02 0.05 0.16 -0.55 8.47 8.15 2d26B1 GLN 377 HA 0.02 0.19 0.49 -0.75 4.36 4.31 2d26B1 GLN 377 HB2 0.02 -0.02 0.16 -0.04 2.15 2.26 2d26B1 GLN 377 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.98 2d26B1 GLN 377 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 2d26B1 GLN 377 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 2d26B1 GLN 377 HE21 0.02 0.02 -0.04 -0.04 6.97 6.92 2d26B1 GLN 377 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 2d26B1 ASN 378 H 0.01 0.01 0.03 -0.55 8.53 8.04 2d26B1 ASN 378 HA 0.01 0.08 0.36 -0.75 4.76 4.45 2d26B1 ASN 378 HB2 0.01 -0.09 0.11 -0.04 2.88 2.86 2d26B1 ASN 378 HB3 0.01 0.05 0.05 -0.04 2.79 2.85 2d26B1 ASN 378 HD21 0.01 0.03 0.07 -0.04 7.03 7.10 2d26B1 ASN 378 HD22 0.01 -0.00 0.08 -0.04 7.74 7.78 2d26B1 THR 379 H 0.01 0.04 -0.15 -0.55 8.28 7.64 2d26B1 THR 379 HA 0.01 0.15 0.64 -0.75 4.39 4.44 2d26B1 THR 379 HB 0.00 0.06 0.02 -0.04 4.32 4.37 2d26B1 THR 379 HG23 0.01 0.00 -0.01 -0.04 1.22 1.17 2d26B1 LYS 380 H 0.01 0.17 -0.01 -0.55 8.42 8.04 2d26B1 LYS 380 HA 0.02 0.45 0.31 -0.75 4.32 4.34 2d26B1 ALA 381 H 0.01 1.32 -0.03 -0.55 8.40 9.16 2d26B1 ALA 381 HA 0.01 0.09 0.32 -0.75 4.34 4.01 2d26B1 ALA 381 HB3 0.01 -0.04 0.06 -0.04 1.41 1.39 2d26B1 PRO 382 HA 0.04 0.27 0.76 -0.51 4.44 4.99 2d26B1 PRO 382 HB2 0.01 0.04 0.13 -0.04 2.28 2.42 2d26B1 PRO 382 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2d26B1 PRO 382 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 2d26B1 PRO 382 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 2d26B1 PRO 382 HD2 -0.01 0.03 0.12 -0.04 3.68 3.78 2d26B1 PRO 382 HD3 0.00 0.18 0.14 -0.04 3.65 3.94 2d26B1 LEU 383 H 0.06 0.16 -0.18 -0.55 8.37 7.85 2d26B1 LEU 383 HA -0.08 0.01 0.32 -0.75 4.35 3.85 2d26B1 LEU 383 HB2 0.21 -0.06 -0.07 -0.04 1.64 1.69 2d26B1 LEU 383 HB3 0.35 -0.01 -0.08 -0.04 1.64 1.86 2d26B1 LEU 383 HG 0.12 -0.02 -0.08 -0.04 1.64 1.62 2d26B1 LEU 383 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2d26B1 LEU 383 HD23 0.05 -0.04 -0.14 -0.04 0.89 0.72 2d26B1 PHE 384 H 0.31 0.09 0.01 -0.55 8.34 8.20 2d26B1 PHE 384 HA 0.05 0.28 0.87 -0.75 4.62 5.07 2d26B1 PHE 384 HB2 0.09 -0.12 0.02 -0.04 3.15 3.10 2d26B1 PHE 384 HB3 0.11 -0.05 0.12 -0.04 3.06 3.20 2d26B1 PHE 384 HD2 0.04 -0.07 -0.10 -0.04 7.28 7.11 2d26B1 PHE 384 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2d26B1 PHE 384 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2d26B1 MET 385 H 0.30 0.22 0.10 -0.55 8.47 8.54 2d26B1 MET 385 HA 0.08 0.01 0.44 -0.75 4.52 4.30 2d26B1 MET 385 HB2 0.02 0.13 0.21 -0.04 2.15 2.47 2d26B1 MET 385 HB3 0.03 -0.02 -0.31 -0.04 2.03 1.69 2d26B1 MET 385 HG2 -0.04 -0.03 -0.12 -0.04 2.63 2.40 2d26B1 MET 385 HG3 -0.12 0.03 -0.59 -0.04 2.56 1.84 2d26B1 MET 385 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 2d26B1 GLY 386 H -0.74 0.47 0.21 -0.55 8.43 7.83 2d26B1 GLY 386 HA2 -0.21 0.10 0.64 -0.51 4.01 4.02 2d26B1 GLY 386 HA3 -0.05 0.01 0.14 -0.51 4.01 3.60 2d26B1 ARG 387 H -0.18 0.22 0.17 -0.55 8.46 8.11 2d26B1 ARG 387 HA -0.55 0.14 1.21 -0.75 4.34 4.40 2d26B1 VAL 388 H -0.38 0.24 0.18 -0.55 8.24 7.74 2d26B1 VAL 388 HA 0.02 0.05 0.76 -0.75 4.13 4.21 2d26B1 VAL 388 HB -0.18 -0.01 0.12 -0.04 2.12 2.01 2d26B1 VAL 388 HG13 0.17 0.02 -0.19 -0.04 0.97 0.92 2d26B1 VAL 388 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.89 2d26B1 VAL 389 H 0.02 0.09 0.13 -0.55 8.24 7.93 2d26B1 VAL 389 HA 0.05 0.13 0.97 -0.75 4.13 4.53 2d26B1 VAL 389 HB 0.01 -0.07 0.18 -0.04 2.12 2.20 2d26B1 VAL 389 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2d26B1 VAL 389 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.81 2d26B1 ASN 390 H 0.03 0.08 0.04 -0.55 8.53 8.13 2d26B1 ASN 390 HA 0.04 0.29 0.88 -0.75 4.76 5.22 2d26B1 PRO 391 HA 0.03 0.06 0.16 -0.51 4.44 4.18 2d26B1 PRO 391 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 2d26B1 PRO 391 HB3 0.03 0.01 0.01 -0.04 2.02 2.03 2d26B1 PRO 391 HG2 0.05 0.05 -0.04 -0.04 2.03 2.05 2d26B1 PRO 391 HG3 0.07 0.06 -0.07 -0.04 2.03 2.05 2d26B1 PRO 391 HD2 0.06 0.23 -0.03 -0.04 3.68 3.90 2d26B1 PRO 391 HD3 0.07 0.05 -0.40 -0.04 3.65 3.34