============================================================================= 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 32.841 -29.845 32.219 -99.200 -91.000 TRP6 5 1.020 33.205 -29.236 34.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bnqC1 SER 1 HA -0.00 -0.11 0.21 -0.75 4.49 3.83 2bnqC1 SER 1 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2bnqC1 SER 1 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 2bnqC1 LEU 2 H -0.01 0.03 0.06 -0.55 8.37 7.90 2bnqC1 LEU 2 HA -0.00 0.03 0.41 -0.75 4.35 4.03 2bnqC1 LEU 2 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.59 2bnqC1 LEU 2 HB3 -0.02 0.15 0.04 -0.04 1.64 1.77 2bnqC1 LEU 2 HG -0.01 -0.03 0.06 -0.04 1.64 1.61 2bnqC1 LEU 2 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 2bnqC1 LEU 2 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 2bnqC1 LEU 3 H 0.00 0.05 0.14 -0.55 8.37 8.02 2bnqC1 LEU 3 HA 0.03 0.05 0.42 -0.75 4.35 4.10 2bnqC1 LEU 3 HB2 0.03 0.03 0.10 -0.04 1.64 1.76 2bnqC1 LEU 3 HB3 0.02 -0.02 0.04 -0.04 1.64 1.63 2bnqC1 LEU 3 HG 0.07 -0.04 -0.39 -0.04 1.64 1.24 2bnqC1 LEU 3 HD13 0.08 -0.00 0.07 -0.04 0.93 1.03 2bnqC1 LEU 3 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2bnqC1 MET 4 H 0.06 0.04 0.14 -0.55 8.47 8.16 2bnqC1 MET 4 HA -0.14 0.23 0.84 -0.75 4.52 4.70 2bnqC1 MET 4 HB2 -0.06 0.07 0.03 -0.04 2.15 2.15 2bnqC1 MET 4 HB3 0.03 -0.07 0.15 -0.04 2.03 2.09 2bnqC1 MET 4 HG2 -1.02 -0.02 -0.22 -0.04 2.63 1.33 2bnqC1 MET 4 HG3 -0.35 0.02 0.02 -0.04 2.56 2.20 2bnqC1 MET 4 HE3 -0.29 -0.01 -0.02 -0.04 2.10 1.74 2bnqC1 TRP 5 H 0.26 0.05 0.09 -0.55 7.97 7.83 2bnqC1 TRP 5 HA 0.00 0.18 0.81 -0.75 4.62 4.85 2bnqC1 TRP 5 HB2 0.00 -0.03 0.17 -0.04 3.23 3.33 2bnqC1 TRP 5 HB3 0.00 0.04 -0.00 -0.04 3.23 3.23 2bnqC1 TRP 5 HD1 0.00 -0.04 0.05 -0.04 7.22 7.19 2bnqC1 TRP 5 HE1 0.00 0.01 -0.02 -0.04 10.20 10.16 2bnqC1 TRP 5 HE3 0.00 0.03 -0.01 -0.04 7.59 7.56 2bnqC1 TRP 5 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 2bnqC1 TRP 5 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.09 2bnqC1 TRP 5 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2bnqC1 ILE 6 H 0.05 0.28 0.14 -0.55 8.25 8.17 2bnqC1 ILE 6 HA 0.08 0.14 0.83 -0.75 4.18 4.47 2bnqC1 ILE 6 HB 0.02 -0.01 -0.11 -0.04 1.89 1.75 2bnqC1 ILE 6 HG12 -0.01 0.00 -0.11 -0.04 1.49 1.33 2bnqC1 ILE 6 HG13 -0.00 -0.05 -0.46 -0.04 1.21 0.66 2bnqC1 ILE 6 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 2bnqC1 ILE 6 HD13 -0.06 -0.00 0.05 -0.04 0.88 0.83 2bnqC1 THR 7 H 0.06 0.17 0.11 -0.55 8.28 8.07 2bnqC1 THR 7 HA 0.07 0.14 0.89 -0.75 4.39 4.74 2bnqC1 THR 7 HB 0.04 -0.01 0.06 -0.04 4.32 4.37 2bnqC1 THR 7 HG23 0.04 0.07 -0.04 -0.04 1.22 1.24 2bnqC1 GLN 8 H 0.04 0.11 0.15 -0.55 8.47 8.21 2bnqC1 GLN 8 HA 0.02 0.01 0.42 -0.75 4.36 4.06 2bnqC1 GLN 8 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 2bnqC1 GLN 8 HB3 0.02 0.07 0.03 -0.04 2.02 2.09 2bnqC1 GLN 8 HG2 0.02 -0.00 0.02 -0.04 2.40 2.40 2bnqC1 GLN 8 HG3 0.03 -0.02 0.08 -0.04 2.39 2.44 2bnqC1 GLN 8 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2bnqC1 GLN 8 HE22 0.02 0.01 0.02 -0.04 7.69 7.69 2bnqC1 VAL 9 H 0.01 0.05 0.08 -0.55 8.24 7.83 2bnqC1 VAL 9 HA 0.01 0.17 0.31 -0.75 4.13 3.87 2bnqC1 VAL 9 HB 0.01 0.03 0.07 -0.04 2.12 2.19 2bnqC1 VAL 9 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 2bnqC1 VAL 9 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97