============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 14 1.000 -34.613 110.896 -31.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xakE1 GLN 360 HA -0.00 -0.10 0.20 -0.75 4.36 3.70 2xakE1 GLN 360 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.15 2xakE1 GLN 360 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 2xakE1 GLN 360 HG2 -0.00 0.06 -0.26 -0.04 2.40 2.16 2xakE1 GLN 360 HG3 -0.00 -0.02 -0.04 -0.04 2.39 2.29 2xakE1 GLN 360 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2xakE1 GLN 360 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 2xakE1 ILE 361 H -0.00 0.04 0.09 -0.55 8.25 7.83 2xakE1 ILE 361 HA -0.00 0.21 0.78 -0.75 4.18 4.42 2xakE1 ILE 361 HB -0.00 -0.02 0.03 -0.04 1.89 1.86 2xakE1 ILE 361 HG12 -0.00 -0.06 -0.33 -0.04 1.49 1.06 2xakE1 ILE 361 HG13 -0.01 0.01 -0.08 -0.04 1.21 1.09 2xakE1 ILE 361 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 2xakE1 ILE 361 HD13 -0.00 -0.00 0.04 -0.04 0.88 0.87 2xakE1 ASP 362 H -0.00 0.19 0.09 -0.55 8.40 8.13 2xakE1 ASP 362 HA -0.00 0.17 0.82 -0.75 4.63 4.86 2xakE1 ASP 362 HB2 -0.00 0.07 0.00 -0.04 2.71 2.74 2xakE1 ASP 362 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.79 2xakE1 SER 363 H -0.00 0.22 -0.04 -0.55 8.46 8.09 2xakE1 SER 363 HA -0.00 0.04 0.53 -0.75 4.49 4.30 2xakE1 SER 363 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 2xakE1 SER 363 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 2xakE1 GLU 364 H -0.00 0.33 0.08 -0.55 8.60 8.46 2xakE1 GLU 364 HA -0.00 0.09 0.65 -0.75 4.29 4.28 2xakE1 GLU 364 HB2 -0.00 0.06 -0.15 -0.04 2.09 1.95 2xakE1 GLU 364 HB3 -0.00 0.08 -0.03 -0.04 1.99 2.00 2xakE1 GLU 364 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 2xakE1 GLU 364 HG3 -0.00 -0.02 -0.24 -0.04 2.34 2.03 2xakE1 VAL 365 H -0.00 0.21 0.08 -0.55 8.24 7.97 2xakE1 VAL 365 HA -0.01 0.21 0.98 -0.75 4.13 4.56 2xakE1 VAL 365 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 2xakE1 VAL 365 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 2xakE1 VAL 365 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 2xakE1 ASP 366 H -0.00 0.27 0.07 -0.55 8.40 8.19 2xakE1 ASP 366 HA 0.00 0.18 0.89 -0.75 4.63 4.94 2xakE1 ASP 366 HB2 0.00 0.12 -0.04 -0.04 2.71 2.75 2xakE1 ASP 366 HB3 0.01 -0.01 0.21 -0.04 2.70 2.87 2xakE1 THR 367 H 0.00 0.28 0.05 -0.55 8.28 8.06 2xakE1 THR 367 HA 0.00 0.10 0.39 -0.75 4.39 4.12 2xakE1 THR 367 HB 0.00 0.07 -0.03 -0.04 4.32 4.32 2xakE1 THR 367 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2xakE1 ASP 368 H 0.01 0.06 -0.16 -0.55 8.40 7.76 2xakE1 ASP 368 HA 0.01 0.15 0.53 -0.75 4.63 4.57 2xakE1 ASP 368 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 2xakE1 ASP 368 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 2xakE1 ASP 369 H 0.01 0.02 -0.21 -0.55 8.40 7.67 2xakE1 ASP 369 HA 0.02 0.10 0.46 -0.75 4.63 4.46 2xakE1 ASP 369 HB2 0.01 -0.04 0.09 -0.04 2.71 2.74 2xakE1 ASP 369 HB3 0.01 0.08 0.15 -0.04 2.70 2.90 2xakE1 LEU 370 H 0.02 0.32 -0.17 -0.55 8.37 7.98 2xakE1 LEU 370 HA 0.04 0.06 0.51 -0.75 4.35 4.21 2xakE1 LEU 370 HB2 0.00 0.06 0.14 -0.04 1.64 1.81 2xakE1 LEU 370 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 2xakE1 LEU 370 HG -0.01 0.05 0.04 -0.04 1.64 1.69 2xakE1 LEU 370 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2xakE1 LEU 370 HD23 -0.04 0.00 0.00 -0.04 0.89 0.81 2xakE1 SER 371 H 0.03 0.35 -0.17 -0.55 8.46 8.12 2xakE1 SER 371 HA 0.04 0.00 0.13 -0.75 4.49 3.91 2xakE1 SER 371 HB2 0.02 -0.04 0.08 -0.04 3.95 3.98 2xakE1 SER 371 HB3 0.02 0.04 0.16 -0.04 3.93 4.10 2xakE1 ASN 372 H 0.06 0.14 -0.63 -0.55 8.53 7.55 2xakE1 ASN 372 HA 0.03 0.01 0.50 -0.75 4.76 4.55 2xakE1 ASN 372 HB2 0.06 0.01 0.09 -0.04 2.88 3.00 2xakE1 ASN 372 HB3 0.02 -0.07 0.02 -0.04 2.79 2.73 2xakE1 ASN 372 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 2xakE1 ASN 372 HD22 0.01 -0.04 0.01 -0.04 7.74 7.69 2xakE1 PHE 373 H 0.21 0.30 0.05 -0.55 8.34 8.34 2xakE1 PHE 373 HA 0.00 -0.10 0.32 -0.75 4.62 4.09 2xakE1 PHE 373 HB2 0.00 0.08 0.18 -0.04 3.15 3.36 2xakE1 PHE 373 HB3 0.00 -0.02 -0.01 -0.04 3.06 2.98 2xakE1 PHE 373 HD2 0.00 -0.05 -0.32 -0.04 7.28 6.87 2xakE1 PHE 373 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 2xakE1 PHE 373 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 2xakE1 GLN 374 H -0.34 0.09 0.16 -0.55 8.47 7.83 2xakE1 GLN 374 HA 0.06 0.19 0.96 -0.75 4.36 4.81 2xakE1 GLN 374 HB2 -0.13 -0.04 0.18 -0.04 2.15 2.13 2xakE1 GLN 374 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 2xakE1 GLN 374 HG2 -0.01 0.07 0.04 -0.04 2.40 2.45 2xakE1 GLN 374 HG3 -0.07 0.05 0.02 -0.04 2.39 2.36 2xakE1 GLN 374 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 2xakE1 GLN 374 HE22 -0.03 0.06 0.01 -0.04 7.69 7.69 2xakE1 LEU 375 H 0.13 0.20 0.01 -0.55 8.37 8.16 2xakE1 LEU 375 HA 0.32 0.12 0.19 -0.75 4.35 4.23 2xakE1 LEU 375 HB2 0.08 0.01 0.08 -0.04 1.64 1.76 2xakE1 LEU 375 HB3 0.08 0.01 0.05 -0.04 1.64 1.73 2xakE1 LEU 375 HG 0.16 0.06 -0.07 -0.04 1.64 1.74 2xakE1 LEU 375 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.92 2xakE1 LEU 375 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80