============================================================================= 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 41.273 65.321 50.551 -99.200 -91.000 TRP6 5 1.020 43.213 64.314 49.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3haeM1 SER 1 HA -0.01 -0.12 0.22 -0.75 4.49 3.83 3haeM1 SER 1 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.91 3haeM1 SER 1 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.91 3haeM1 LEU 2 H -0.02 0.03 0.07 -0.55 8.37 7.90 3haeM1 LEU 2 HA -0.01 0.01 0.31 -0.75 4.35 3.91 3haeM1 LEU 2 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.60 3haeM1 LEU 2 HB3 -0.03 0.08 0.05 -0.04 1.64 1.71 3haeM1 LEU 2 HG -0.02 -0.02 0.06 -0.04 1.64 1.62 3haeM1 LEU 2 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.88 3haeM1 LEU 2 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 3haeM1 LEU 3 H -0.01 0.05 0.15 -0.55 8.37 8.02 3haeM1 LEU 3 HA 0.00 0.03 0.53 -0.75 4.35 4.16 3haeM1 LEU 3 HB2 0.02 -0.00 0.17 -0.04 1.64 1.78 3haeM1 LEU 3 HB3 0.01 0.01 -0.07 -0.04 1.64 1.54 3haeM1 LEU 3 HG 0.09 0.22 0.01 -0.04 1.64 1.91 3haeM1 LEU 3 HD13 0.10 -0.04 0.11 -0.04 0.93 1.06 3haeM1 LEU 3 HD23 0.04 -0.01 0.05 -0.04 0.89 0.93 3haeM1 MET 4 H -0.08 0.06 0.18 -0.55 8.47 8.09 3haeM1 MET 4 HA -0.27 0.23 0.86 -0.75 4.52 4.59 3haeM1 MET 4 HB2 -0.30 0.05 0.07 -0.04 2.15 1.94 3haeM1 MET 4 HB3 -0.83 -0.04 0.07 -0.04 2.03 1.18 3haeM1 MET 4 HG2 -1.07 -0.02 -0.04 -0.04 2.63 1.46 3haeM1 MET 4 HG3 -0.43 0.03 0.07 -0.04 2.56 2.18 3haeM1 MET 4 HE3 -0.76 -0.01 -0.02 -0.04 2.10 1.28 3haeM1 TRP 5 H 0.04 0.03 0.07 -0.55 7.97 7.57 3haeM1 TRP 5 HA 0.00 0.19 0.86 -0.75 4.62 4.92 3haeM1 TRP 5 HB2 0.00 -0.02 0.13 -0.04 3.23 3.30 3haeM1 TRP 5 HB3 0.00 0.04 -0.04 -0.04 3.23 3.18 3haeM1 TRP 5 HD1 0.00 -0.02 0.06 -0.04 7.22 7.22 3haeM1 TRP 5 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 3haeM1 TRP 5 HE3 0.00 0.02 -0.01 -0.04 7.59 7.56 3haeM1 TRP 5 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 3haeM1 TRP 5 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 3haeM1 TRP 5 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 3haeM1 ILE 6 H 0.15 0.29 0.09 -0.55 8.25 8.23 3haeM1 ILE 6 HA 0.09 0.16 0.89 -0.75 4.18 4.56 3haeM1 ILE 6 HB 0.04 0.00 -0.11 -0.04 1.89 1.78 3haeM1 ILE 6 HG12 0.04 -0.03 0.07 -0.04 1.49 1.53 3haeM1 ILE 6 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 3haeM1 ILE 6 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 3haeM1 ILE 6 HD13 -0.02 -0.01 -0.38 -0.04 0.88 0.43 3haeM1 THR 7 H 0.07 0.16 0.08 -0.55 8.28 8.04 3haeM1 THR 7 HA 0.06 0.08 0.75 -0.75 4.39 4.53 3haeM1 THR 7 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 3haeM1 THR 7 HG23 0.02 0.09 0.00 -0.04 1.22 1.29 3haeM1 GLN 8 H 0.04 0.09 0.16 -0.55 8.47 8.21 3haeM1 GLN 8 HA 0.02 0.06 0.54 -0.75 4.36 4.23 3haeM1 GLN 8 HB2 0.02 0.05 -0.01 -0.04 2.15 2.17 3haeM1 GLN 8 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3haeM1 GLN 8 HG2 0.03 0.04 0.02 -0.04 2.40 2.45 3haeM1 GLN 8 HG3 0.03 -0.04 0.16 -0.04 2.39 2.50 3haeM1 GLN 8 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 3haeM1 GLN 8 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 3haeM1 VAL 9 H 0.01 0.07 0.05 -0.55 8.24 7.83 3haeM1 VAL 9 HA 0.01 0.22 0.40 -0.75 4.13 4.01 3haeM1 VAL 9 HB 0.01 0.03 0.06 -0.04 2.12 2.17 3haeM1 VAL 9 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 3haeM1 VAL 9 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98