============================================================================= 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 7 1.000 0.318 -8.779 17.984 -99.200 -91.000 PHE 11 1.000 -2.910 -4.695 17.496 -99.200 -91.000 PHE 14 1.000 1.228 -1.828 28.064 -99.200 -91.000 PHE 22 1.000 2.321 8.512 23.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lq8B1 ASN 359 HA -0.00 -0.03 0.14 -0.75 4.76 4.11 1lq8B1 ASN 359 HB2 -0.00 -0.03 -0.10 -0.04 2.88 2.71 1lq8B1 ASN 359 HB3 -0.00 -0.06 0.03 -0.04 2.79 2.72 1lq8B1 ASN 359 HD21 -0.00 0.01 0.00 -0.04 7.03 6.99 1lq8B1 ASN 359 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.66 1lq8B1 SER 360 H -0.00 0.11 -0.07 -0.55 8.46 7.95 1lq8B1 SER 360 HA -0.00 0.15 0.70 -0.75 4.49 4.58 1lq8B1 SER 360 HB2 -0.00 0.07 -0.19 -0.04 3.95 3.79 1lq8B1 SER 360 HB3 -0.00 -0.06 0.11 -0.04 3.93 3.94 1lq8B1 GLN 361 H -0.00 0.14 0.02 -0.55 8.47 8.08 1lq8B1 GLN 361 HA -0.00 0.03 0.49 -0.75 4.36 4.12 1lq8B1 GLN 361 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 1lq8B1 GLN 361 HB3 -0.00 0.00 0.04 -0.04 2.02 2.01 1lq8B1 GLN 361 HG2 -0.01 0.18 -0.25 -0.04 2.40 2.29 1lq8B1 GLN 361 HG3 -0.01 -0.05 0.07 -0.04 2.39 2.37 1lq8B1 GLN 361 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1lq8B1 GLN 361 HE22 -0.01 0.07 -0.14 -0.04 7.69 7.57 1lq8B1 ARG 362 H -0.01 0.10 0.20 -0.55 8.46 8.20 1lq8B1 ARG 362 HA -0.00 0.15 0.70 -0.75 4.34 4.44 1lq8B1 ARG 362 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 1lq8B1 ARG 362 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.78 1lq8B1 ARG 362 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.55 1lq8B1 ARG 362 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 1lq8B1 ARG 362 HD2 -0.00 0.05 -0.03 -0.04 3.22 3.20 1lq8B1 ARG 362 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.17 1lq8B1 LEU 363 H 0.01 0.24 0.05 -0.55 8.37 8.13 1lq8B1 LEU 363 HA -0.05 0.12 0.72 -0.75 4.35 4.39 1lq8B1 LEU 363 HB2 0.01 0.05 -0.17 -0.04 1.64 1.49 1lq8B1 LEU 363 HB3 0.06 0.00 0.10 -0.04 1.64 1.77 1lq8B1 LEU 363 HG 0.18 -0.04 -0.18 -0.04 1.64 1.56 1lq8B1 LEU 363 HD13 -0.20 -0.00 -0.02 -0.04 0.93 0.67 1lq8B1 LEU 363 HD23 0.14 0.00 -0.04 -0.04 0.89 0.95 1lq8B1 VAL 364 H -0.07 0.22 0.03 -0.55 8.24 7.86 1lq8B1 VAL 364 HA 0.06 0.20 1.02 -0.75 4.13 4.66 1lq8B1 VAL 364 HB -0.00 0.02 -0.07 -0.04 2.12 2.03 1lq8B1 VAL 364 HG13 -0.04 -0.01 0.06 -0.04 0.97 0.95 1lq8B1 VAL 364 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 1lq8B1 PHE 365 H 0.24 0.21 0.06 -0.55 8.34 8.30 1lq8B1 PHE 365 HA -0.13 0.10 0.60 -0.75 4.62 4.43 1lq8B1 PHE 365 HB2 -0.39 -0.01 0.21 -0.04 3.15 2.91 1lq8B1 PHE 365 HB3 -0.80 0.07 0.12 -0.04 3.06 2.41 1lq8B1 PHE 365 HD2 -0.50 0.03 -0.03 -0.04 7.28 6.73 1lq8B1 PHE 365 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.29 1lq8B1 PHE 365 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.21 1lq8B1 ASN 366 H -0.04 0.36 0.14 -0.55 8.53 8.44 1lq8B1 ASN 366 HA 0.07 0.23 0.93 -0.75 4.76 5.24 1lq8B1 ASN 366 HB2 0.03 -0.01 0.17 -0.04 2.88 3.03 1lq8B1 ASN 366 HB3 0.02 -0.04 -0.10 -0.04 2.79 2.63 1lq8B1 ASN 366 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.96 1lq8B1 ASN 366 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1lq8B1 ARG 367 H 0.10 0.24 -0.06 -0.55 8.46 8.19 1lq8B1 ARG 367 HA 0.08 0.16 0.71 -0.75 4.34 4.54 1lq8B1 ARG 367 HB2 0.03 0.01 0.01 -0.04 1.90 1.92 1lq8B1 ARG 367 HB3 0.05 0.02 0.13 -0.04 1.80 1.96 1lq8B1 ARG 367 HG2 0.02 0.11 -0.05 -0.04 1.67 1.71 1lq8B1 ARG 367 HG3 -0.01 -0.12 -0.25 -0.04 1.67 1.25 1lq8B1 ARG 367 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1lq8B1 ARG 367 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1lq8B1 PRO 368 HA 0.06 0.38 0.52 -0.51 4.44 4.88 1lq8B1 PRO 368 HB2 0.05 -0.05 0.03 -0.04 2.28 2.27 1lq8B1 PRO 368 HB3 0.01 -0.04 0.08 -0.04 2.02 2.02 1lq8B1 PRO 368 HG2 0.03 -0.02 0.12 -0.04 2.03 2.12 1lq8B1 PRO 368 HG3 0.03 0.23 0.21 -0.04 2.03 2.46 1lq8B1 PRO 368 HD2 0.05 0.05 0.19 -0.04 3.68 3.94 1lq8B1 PRO 368 HD3 0.06 0.14 0.23 -0.04 3.65 4.04 1lq8B1 PHE 369 H -0.25 0.41 0.30 -0.55 8.34 8.24 1lq8B1 PHE 369 HA 0.11 0.03 0.59 -0.75 4.62 4.60 1lq8B1 PHE 369 HB2 0.39 -0.01 0.13 -0.04 3.15 3.61 1lq8B1 PHE 369 HB3 0.25 0.18 -0.05 -0.04 3.06 3.40 1lq8B1 PHE 369 HD2 0.14 0.31 -0.16 -0.04 7.28 7.53 1lq8B1 PHE 369 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.25 1lq8B1 PHE 369 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 1lq8B1 LEU 370 H 0.26 0.11 0.17 -0.55 8.37 8.36 1lq8B1 LEU 370 HA 0.03 0.16 0.79 -0.75 4.35 4.58 1lq8B1 LEU 370 HB2 0.24 -0.03 0.12 -0.04 1.64 1.93 1lq8B1 LEU 370 HB3 0.29 0.02 0.01 -0.04 1.64 1.92 1lq8B1 LEU 370 HG 0.07 0.03 0.00 -0.04 1.64 1.71 1lq8B1 LEU 370 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1lq8B1 LEU 370 HD23 0.20 0.00 -0.02 -0.04 0.89 1.04 1lq8B1 MET 371 H 0.08 0.52 0.37 -0.55 8.47 8.89 1lq8B1 MET 371 HA 0.24 0.16 0.79 -0.75 4.52 4.96 1lq8B1 MET 371 HB2 0.09 0.06 -0.21 -0.04 2.15 2.05 1lq8B1 MET 371 HB3 0.04 -0.08 -0.06 -0.04 2.03 1.88 1lq8B1 MET 371 HG2 0.12 0.06 -0.11 -0.04 2.63 2.66 1lq8B1 MET 371 HG3 0.12 0.04 0.02 -0.04 2.56 2.70 1lq8B1 MET 371 HE3 0.01 0.02 -0.07 -0.04 2.10 2.02 1lq8B1 PHE 372 H 0.32 0.27 0.18 -0.55 8.34 8.55 1lq8B1 PHE 372 HA 0.07 0.32 1.02 -0.75 4.62 5.27 1lq8B1 PHE 372 HB2 0.05 -0.01 0.10 -0.04 3.15 3.24 1lq8B1 PHE 372 HB3 0.05 -0.02 -0.07 -0.04 3.06 2.97 1lq8B1 PHE 372 HD2 0.05 -0.08 -0.23 -0.04 7.28 6.98 1lq8B1 PHE 372 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 1lq8B1 PHE 372 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 1lq8B1 ILE 373 H 0.18 0.50 0.18 -0.55 8.25 8.57 1lq8B1 ILE 373 HA 0.13 0.22 0.92 -0.75 4.18 4.69 1lq8B1 ILE 373 HB 0.36 -0.14 0.21 -0.04 1.89 2.28 1lq8B1 ILE 373 HG12 0.05 0.10 -0.06 -0.04 1.49 1.54 1lq8B1 ILE 373 HG13 0.09 -0.05 -0.35 -0.04 1.21 0.87 1lq8B1 ILE 373 HG23 0.14 0.01 -0.06 -0.04 0.93 0.99 1lq8B1 ILE 373 HD13 -0.20 0.00 -0.07 -0.04 0.88 0.57 1lq8B1 VAL 374 H 0.12 0.22 0.01 -0.55 8.24 8.04 1lq8B1 VAL 374 HA 0.11 0.10 1.21 -0.75 4.13 4.80 1lq8B1 VAL 374 HB 0.08 0.18 -0.08 -0.04 2.12 2.25 1lq8B1 VAL 374 HG13 0.21 -0.04 -0.14 -0.04 0.97 0.96 1lq8B1 VAL 374 HG23 0.05 0.00 0.02 -0.04 0.95 0.99 1lq8B1 ASP 375 H 0.06 0.68 0.23 -0.55 8.40 8.82 1lq8B1 ASP 375 HA 0.04 0.14 0.61 -0.75 4.63 4.66 1lq8B1 ASP 375 HB2 0.04 0.06 0.07 -0.04 2.71 2.84 1lq8B1 ASP 375 HB3 0.03 -0.25 0.27 -0.04 2.70 2.70 1lq8B1 ASN 376 H 0.02 0.12 0.21 -0.55 8.53 8.33 1lq8B1 ASN 376 HA 0.02 0.19 0.72 -0.75 4.76 4.94 1lq8B1 ASN 376 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 1lq8B1 ASN 376 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 1lq8B1 ASN 376 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 1lq8B1 ASN 376 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1lq8B1 ASN 377 H 0.02 -0.11 0.08 -0.55 8.53 7.97 1lq8B1 ASN 377 HA 0.02 0.25 0.77 -0.75 4.76 5.05 1lq8B1 ASN 377 HB2 -0.01 -0.01 -0.10 -0.04 2.88 2.73 1lq8B1 ASN 377 HB3 -0.01 0.05 0.06 -0.04 2.79 2.85 1lq8B1 ASN 377 HD21 0.00 0.07 -0.06 -0.04 7.03 7.00 1lq8B1 ASN 377 HD22 0.00 -0.10 0.01 -0.04 7.74 7.62 1lq8B1 ILE 378 H 0.01 0.20 0.08 -0.55 8.25 7.99 1lq8B1 ILE 378 HA 0.08 0.09 0.72 -0.75 4.18 4.31 1lq8B1 ILE 378 HB -0.01 0.01 0.14 -0.04 1.89 1.99 1lq8B1 ILE 378 HG12 0.23 0.02 -0.07 -0.04 1.49 1.63 1lq8B1 ILE 378 HG13 0.09 -0.04 -0.10 -0.04 1.21 1.13 1lq8B1 ILE 378 HG23 -0.08 0.01 -0.23 -0.04 0.93 0.59 1lq8B1 ILE 378 HD13 0.11 0.01 -0.03 -0.04 0.88 0.93 1lq8B1 LEU 379 H 0.04 0.45 0.33 -0.55 8.37 8.65 1lq8B1 LEU 379 HA -0.20 0.08 0.60 -0.75 4.35 4.08 1lq8B1 LEU 379 HB2 0.15 0.34 0.26 -0.04 1.64 2.34 1lq8B1 LEU 379 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.56 1lq8B1 LEU 379 HG 0.01 -0.00 0.00 -0.04 1.64 1.61 1lq8B1 LEU 379 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 1lq8B1 LEU 379 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.86 1lq8B1 PHE 380 H 0.14 0.20 0.24 -0.55 8.34 8.36 1lq8B1 PHE 380 HA -0.05 0.22 0.81 -0.75 4.62 4.85 1lq8B1 PHE 380 HB2 -0.01 -0.08 -0.00 -0.04 3.15 3.02 1lq8B1 PHE 380 HB3 -0.03 0.04 -0.04 -0.04 3.06 2.99 1lq8B1 PHE 380 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 1lq8B1 PHE 380 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1lq8B1 PHE 380 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.23 1lq8B1 LEU 381 H 0.04 0.35 0.17 -0.55 8.37 8.38 1lq8B1 LEU 381 HA -0.19 0.36 0.90 -0.75 4.35 4.67 1lq8B1 LEU 381 HB2 -0.35 0.00 -0.16 -0.04 1.64 1.09 1lq8B1 LEU 381 HB3 -0.17 -0.02 0.01 -0.04 1.64 1.43 1lq8B1 LEU 381 HG -0.22 -0.01 -0.15 -0.04 1.64 1.22 1lq8B1 LEU 381 HD13 -0.97 0.05 0.09 -0.04 0.93 0.05 1lq8B1 LEU 381 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.55 1lq8B1 GLY 382 H -0.09 0.49 0.36 -0.55 8.43 8.65 1lq8B1 GLY 382 HA2 -0.05 0.08 0.45 -0.51 4.01 3.98 1lq8B1 GLY 382 HA3 -0.04 0.08 0.36 -0.51 4.01 3.90 1lq8B1 LYS 383 H -0.06 0.24 0.17 -0.55 8.42 8.21 1lq8B1 LYS 383 HA -0.10 0.21 0.91 -0.75 4.32 4.58 1lq8B1 LYS 383 HB2 -0.04 -0.01 -0.07 -0.04 1.87 1.72 1lq8B1 LYS 383 HB3 -0.06 -0.01 0.07 -0.04 1.79 1.75 1lq8B1 LYS 383 HG2 -0.09 0.03 -0.38 -0.04 1.46 0.98 1lq8B1 LYS 383 HG3 -0.03 -0.00 -0.18 -0.04 1.46 1.21 1lq8B1 LYS 383 HD2 -0.03 -0.03 -0.12 -0.04 1.69 1.46 1lq8B1 LYS 383 HD3 -0.01 0.03 -0.12 -0.04 1.68 1.54 1lq8B1 LYS 383 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 1lq8B1 LYS 383 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1lq8B1 VAL 384 H -0.45 0.86 0.20 -0.55 8.24 8.30 1lq8B1 VAL 384 HA -0.22 0.11 0.77 -0.75 4.13 4.04 1lq8B1 VAL 384 HB -1.74 0.07 0.20 -0.04 2.12 0.61 1lq8B1 VAL 384 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.59 1lq8B1 VAL 384 HG23 -0.34 0.01 -0.11 -0.04 0.95 0.46 1lq8B1 ASN 385 H -0.10 0.25 0.02 -0.55 8.53 8.15 1lq8B1 ASN 385 HA -0.04 0.09 0.67 -0.75 4.76 4.72 1lq8B1 ASN 385 HB2 -0.04 -0.02 -0.01 -0.04 2.88 2.77 1lq8B1 ASN 385 HB3 -0.03 0.03 0.06 -0.04 2.79 2.80 1lq8B1 ASN 385 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1lq8B1 ASN 385 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.69 1lq8B1 ARG 386 H -0.04 0.07 -0.13 -0.55 8.46 7.80 1lq8B1 ARG 386 HA 0.03 0.18 0.49 -0.75 4.34 4.28 1lq8B1 ARG 386 HB2 0.01 0.15 -0.16 -0.04 1.90 1.86 1lq8B1 ARG 386 HB3 -0.00 -0.05 -0.02 -0.04 1.80 1.69 1lq8B1 ARG 386 HG2 0.01 -0.04 -0.16 -0.04 1.67 1.43 1lq8B1 ARG 386 HG3 0.02 0.03 -0.07 -0.04 1.67 1.61 1lq8B1 ARG 386 HD2 0.01 0.04 -0.02 -0.04 3.22 3.20 1lq8B1 ARG 386 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 1lq8B1 PRO 387 HA 0.03 0.07 0.16 -0.51 4.44 4.18 1lq8B1 PRO 387 HB2 0.05 0.03 0.03 -0.04 2.28 2.34 1lq8B1 PRO 387 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1lq8B1 PRO 387 HG2 0.11 0.08 -0.01 -0.04 2.03 2.16 1lq8B1 PRO 387 HG3 0.17 0.04 -0.04 -0.04 2.03 2.16 1lq8B1 PRO 387 HD2 0.06 0.13 0.04 -0.04 3.68 3.87 1lq8B1 PRO 387 HD3 0.09 0.15 -0.10 -0.04 3.65 3.75