============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 5 1.040 -22.345 -22.210 102.646 -99.200 -91.000 TRP6 5 1.020 -24.316 -22.436 103.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3haeR1 SER 1 HA -0.01 -0.13 0.23 -0.75 4.49 3.82 3haeR1 SER 1 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 3haeR1 SER 1 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.92 3haeR1 LEU 2 H -0.02 0.03 0.07 -0.55 8.37 7.90 3haeR1 LEU 2 HA -0.01 0.01 0.30 -0.75 4.35 3.89 3haeR1 LEU 2 HB2 -0.04 -0.02 0.05 -0.04 1.64 1.59 3haeR1 LEU 2 HB3 -0.03 0.10 0.05 -0.04 1.64 1.72 3haeR1 LEU 2 HG -0.02 -0.02 0.06 -0.04 1.64 1.62 3haeR1 LEU 2 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3haeR1 LEU 2 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 3haeR1 LEU 3 H -0.01 0.06 0.15 -0.55 8.37 8.03 3haeR1 LEU 3 HA 0.00 0.03 0.57 -0.75 4.35 4.20 3haeR1 LEU 3 HB2 0.02 0.00 0.17 -0.04 1.64 1.78 3haeR1 LEU 3 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 3haeR1 LEU 3 HG 0.09 0.26 -0.03 -0.04 1.64 1.92 3haeR1 LEU 3 HD13 0.11 -0.05 0.11 -0.04 0.93 1.06 3haeR1 LEU 3 HD23 0.04 -0.01 0.04 -0.04 0.89 0.93 3haeR1 MET 4 H -0.09 0.08 0.17 -0.55 8.47 8.09 3haeR1 MET 4 HA -0.26 0.21 0.73 -0.75 4.52 4.45 3haeR1 MET 4 HB2 -0.30 0.05 0.07 -0.04 2.15 1.92 3haeR1 MET 4 HB3 -0.84 -0.04 0.08 -0.04 2.03 1.19 3haeR1 MET 4 HG2 -1.07 -0.02 -0.06 -0.04 2.63 1.45 3haeR1 MET 4 HG3 -0.43 0.02 0.05 -0.04 2.56 2.16 3haeR1 MET 4 HE3 -0.79 -0.01 -0.02 -0.04 2.10 1.24 3haeR1 TRP 5 H 0.05 0.05 0.03 -0.55 7.97 7.55 3haeR1 TRP 5 HA 0.00 0.18 0.76 -0.75 4.62 4.80 3haeR1 TRP 5 HB2 0.00 -0.02 0.12 -0.04 3.23 3.29 3haeR1 TRP 5 HB3 0.00 0.03 -0.05 -0.04 3.23 3.17 3haeR1 TRP 5 HD1 0.00 -0.02 0.06 -0.04 7.22 7.22 3haeR1 TRP 5 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 3haeR1 TRP 5 HE3 0.00 0.02 -0.02 -0.04 7.59 7.55 3haeR1 TRP 5 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 3haeR1 TRP 5 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 3haeR1 TRP 5 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 3haeR1 ILE 6 H 0.15 0.28 0.09 -0.55 8.25 8.23 3haeR1 ILE 6 HA 0.09 0.15 0.87 -0.75 4.18 4.53 3haeR1 ILE 6 HB 0.05 -0.00 -0.08 -0.04 1.89 1.81 3haeR1 ILE 6 HG12 0.04 -0.03 0.09 -0.04 1.49 1.55 3haeR1 ILE 6 HG13 0.01 0.00 -0.03 -0.04 1.21 1.16 3haeR1 ILE 6 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 3haeR1 ILE 6 HD13 -0.01 -0.01 -0.41 -0.04 0.88 0.41 3haeR1 THR 7 H 0.07 0.15 0.07 -0.55 8.28 8.03 3haeR1 THR 7 HA 0.06 0.08 0.68 -0.75 4.39 4.47 3haeR1 THR 7 HB 0.03 -0.01 0.05 -0.04 4.32 4.36 3haeR1 THR 7 HG23 0.02 0.07 -0.01 -0.04 1.22 1.27 3haeR1 GLN 8 H 0.04 0.10 0.17 -0.55 8.47 8.23 3haeR1 GLN 8 HA 0.02 0.06 0.55 -0.75 4.36 4.24 3haeR1 GLN 8 HB2 0.02 0.06 0.00 -0.04 2.15 2.19 3haeR1 GLN 8 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3haeR1 GLN 8 HG2 0.03 0.04 0.03 -0.04 2.40 2.46 3haeR1 GLN 8 HG3 0.03 -0.05 0.17 -0.04 2.39 2.50 3haeR1 GLN 8 HE21 0.02 -0.01 0.02 -0.04 6.97 6.97 3haeR1 GLN 8 HE22 0.04 0.02 0.04 -0.04 7.69 7.74 3haeR1 VAL 9 H 0.01 0.07 0.06 -0.55 8.24 7.84 3haeR1 VAL 9 HA 0.01 0.18 0.31 -0.75 4.13 3.88 3haeR1 VAL 9 HB 0.01 0.03 0.06 -0.04 2.12 2.18 3haeR1 VAL 9 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 3haeR1 VAL 9 HG23 0.01 0.00 0.06 -0.04 0.95 0.97