============================================================================= 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. TYR 3 0.840 2.908 25.537 20.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1mC1 THR 1 HA -0.01 -0.05 0.20 -0.75 4.39 3.78 1a1mC1 THR 1 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 1a1mC1 THR 1 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1a1mC1 PRO 2 HA -0.09 0.06 0.58 -0.51 4.44 4.48 1a1mC1 PRO 2 HB2 -0.02 0.08 0.09 -0.04 2.28 2.39 1a1mC1 PRO 2 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 1a1mC1 PRO 2 HG2 0.02 0.05 -0.04 -0.04 2.03 2.02 1a1mC1 PRO 2 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 1a1mC1 PRO 2 HD2 0.00 0.07 0.15 -0.04 3.68 3.87 1a1mC1 PRO 2 HD3 -0.01 0.10 0.15 -0.04 3.65 3.85 1a1mC1 TYR 3 H -0.16 0.05 0.16 -0.55 8.29 7.79 1a1mC1 TYR 3 HA 0.00 0.22 0.71 -0.75 4.56 4.73 1a1mC1 TYR 3 HB2 0.00 -0.11 0.10 -0.04 3.06 3.00 1a1mC1 TYR 3 HB3 0.00 0.07 0.07 -0.04 2.98 3.08 1a1mC1 TYR 3 HD2 0.00 0.03 -0.09 -0.04 7.15 7.05 1a1mC1 TYR 3 HE2 0.00 0.02 -0.02 -0.04 6.85 6.80 1a1mC1 ASP 4 H 0.10 0.12 0.05 -0.55 8.40 8.13 1a1mC1 ASP 4 HA 0.07 0.21 0.79 -0.75 4.63 4.94 1a1mC1 ASP 4 HB2 0.05 0.07 -0.12 -0.04 2.71 2.67 1a1mC1 ASP 4 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1a1mC1 ILE 5 H -0.26 0.12 -0.08 -0.55 8.25 7.47 1a1mC1 ILE 5 HA -0.10 0.22 0.87 -0.75 4.18 4.41 1a1mC1 ILE 5 HB -0.17 0.01 0.11 -0.04 1.89 1.80 1a1mC1 ILE 5 HG12 -0.27 0.08 -0.53 -0.04 1.49 0.73 1a1mC1 ILE 5 HG13 -0.32 0.03 -0.09 -0.04 1.21 0.79 1a1mC1 ILE 5 HG23 -0.30 -0.00 -0.08 -0.04 0.93 0.51 1a1mC1 ILE 5 HD13 -1.16 -0.01 -0.10 -0.04 0.88 -0.43 1a1mC1 ASN 6 H -0.09 0.15 0.13 -0.55 8.53 8.18 1a1mC1 ASN 6 HA -0.04 0.13 0.80 -0.75 4.76 4.88 1a1mC1 ASN 6 HB2 -0.04 0.02 0.14 -0.04 2.88 2.96 1a1mC1 ASN 6 HB3 -0.04 0.02 0.13 -0.04 2.79 2.86 1a1mC1 ASN 6 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 1a1mC1 ASN 6 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 1a1mC1 GLN 7 H -0.03 0.21 0.13 -0.55 8.47 8.23 1a1mC1 GLN 7 HA -0.04 0.18 0.59 -0.75 4.36 4.34 1a1mC1 GLN 7 HB2 0.02 0.01 0.10 -0.04 2.15 2.23 1a1mC1 GLN 7 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 1a1mC1 GLN 7 HG2 -0.03 -0.01 -0.12 -0.04 2.40 2.20 1a1mC1 GLN 7 HG3 -0.10 0.07 -0.30 -0.04 2.39 2.02 1a1mC1 GLN 7 HE21 0.22 0.02 0.01 -0.04 6.97 7.18 1a1mC1 GLN 7 HE22 0.02 0.25 0.03 -0.04 7.69 7.95 1a1mC1 MET 8 H -0.02 0.11 -0.39 -0.55 8.47 7.62 1a1mC1 MET 8 HA -0.00 0.02 0.50 -0.75 4.52 4.28 1a1mC1 MET 8 HB2 -0.01 -0.07 0.04 -0.04 2.15 2.07 1a1mC1 MET 8 HB3 -0.01 0.01 0.08 -0.04 2.03 2.07 1a1mC1 MET 8 HG2 -0.00 0.21 -0.18 -0.04 2.63 2.61 1a1mC1 MET 8 HG3 -0.00 -0.05 0.00 -0.04 2.56 2.47 1a1mC1 MET 8 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 1a1mC1 LEU 9 H 0.00 0.07 0.10 -0.55 8.37 8.00 1a1mC1 LEU 9 HA -0.00 0.15 0.21 -0.75 4.35 3.96 1a1mC1 LEU 9 HB2 0.00 -0.01 0.13 -0.04 1.64 1.72 1a1mC1 LEU 9 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 1a1mC1 LEU 9 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1a1mC1 LEU 9 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1a1mC1 LEU 9 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87