============================================================================= 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 7 1.000 140.688 46.885 -10.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjhC1 PRO 34 HA -0.00 -0.08 0.20 -0.51 4.44 4.05 1sjhC1 PRO 34 HB2 -0.00 -0.02 -0.11 -0.04 2.28 2.11 1sjhC1 PRO 34 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.97 1sjhC1 PRO 34 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 1sjhC1 PRO 34 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 1sjhC1 PRO 34 HD2 -0.00 -0.01 0.06 -0.04 3.68 3.69 1sjhC1 PRO 34 HD3 -0.00 -0.01 0.03 -0.04 3.65 3.63 1sjhC1 GLU 35 H -0.00 0.13 0.08 -0.55 8.60 8.26 1sjhC1 GLU 35 HA -0.00 0.21 1.05 -0.75 4.29 4.80 1sjhC1 GLU 35 HB2 0.00 0.00 -0.04 -0.04 2.09 2.01 1sjhC1 GLU 35 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 1sjhC1 GLU 35 HG2 -0.00 0.09 -0.53 -0.04 2.34 1.85 1sjhC1 GLU 35 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1sjhC1 VAL 36 H -0.01 0.16 0.14 -0.55 8.24 7.99 1sjhC1 VAL 36 HA -0.02 0.07 0.60 -0.75 4.13 4.03 1sjhC1 VAL 36 HB -0.02 -0.01 0.13 -0.04 2.12 2.18 1sjhC1 VAL 36 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.77 1sjhC1 VAL 36 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 1sjhC1 ILE 37 H -0.04 0.16 0.16 -0.55 8.25 7.99 1sjhC1 ILE 37 HA -0.05 0.21 0.88 -0.75 4.18 4.46 1sjhC1 ILE 37 HB -0.05 -0.05 0.08 -0.04 1.89 1.83 1sjhC1 ILE 37 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.31 1sjhC1 ILE 37 HG13 -0.02 0.09 -0.20 -0.04 1.21 1.04 1sjhC1 ILE 37 HG23 -0.08 0.03 -0.08 -0.04 0.93 0.76 1sjhC1 ILE 37 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1sjhC1 PRO 38 HA -0.16 0.11 0.72 -0.51 4.44 4.60 1sjhC1 PRO 38 HB2 -0.24 0.13 0.02 -0.04 2.28 2.14 1sjhC1 PRO 38 HB3 -0.13 0.00 0.01 -0.04 2.02 1.87 1sjhC1 PRO 38 HG2 -0.72 0.01 -0.08 -0.04 2.03 1.20 1sjhC1 PRO 38 HG3 -0.13 0.02 0.01 -0.04 2.03 1.89 1sjhC1 PRO 38 HD2 -0.16 0.07 0.21 -0.04 3.68 3.76 1sjhC1 PRO 38 HD3 -0.09 0.21 0.15 -0.04 3.65 3.89 1sjhC1 MET 39 H -0.18 0.11 0.17 -0.55 8.47 8.02 1sjhC1 MET 39 HA -0.22 0.11 0.64 -0.75 4.52 4.29 1sjhC1 MET 39 HB2 -0.08 -0.04 0.09 -0.04 2.15 2.08 1sjhC1 MET 39 HB3 -0.06 0.06 -0.02 -0.04 2.03 1.97 1sjhC1 MET 39 HG2 -0.08 -0.00 -0.01 -0.04 2.63 2.50 1sjhC1 MET 39 HG3 -0.05 -0.00 0.01 -0.04 2.56 2.48 1sjhC1 MET 39 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1sjhC1 PHE 40 H -0.01 0.14 0.11 -0.55 8.34 8.03 1sjhC1 PHE 40 HA 0.00 0.14 0.83 -0.75 4.62 4.84 1sjhC1 PHE 40 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 1sjhC1 PHE 40 HB3 0.00 0.05 0.01 -0.04 3.06 3.08 1sjhC1 PHE 40 HD2 0.00 -0.02 -0.00 -0.04 7.28 7.21 1sjhC1 PHE 40 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1sjhC1 PHE 40 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1sjhC1 SER 41 H 0.16 0.10 0.12 -0.55 8.46 8.31 1sjhC1 SER 41 HA 0.05 0.02 0.37 -0.75 4.49 4.17 1sjhC1 SER 41 HB2 0.06 -0.02 0.03 -0.04 3.95 3.98 1sjhC1 SER 41 HB3 0.04 0.07 -0.04 -0.04 3.93 3.96 1sjhC1 ALA 42 H 0.03 0.11 0.17 -0.55 8.40 8.17 1sjhC1 ALA 42 HA 0.03 0.11 0.69 -0.75 4.34 4.42 1sjhC1 ALA 42 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 1sjhC1 LEU 43 H 0.02 0.15 0.13 -0.55 8.37 8.11 1sjhC1 LEU 43 HA 0.01 0.07 0.65 -0.75 4.35 4.33 1sjhC1 LEU 43 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 1sjhC1 LEU 43 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1sjhC1 LEU 43 HG 0.00 0.29 -0.09 -0.04 1.64 1.81 1sjhC1 LEU 43 HD13 0.01 -0.04 0.03 -0.04 0.93 0.89 1sjhC1 LEU 43 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1sjhC1 SER 44 H 0.01 0.09 0.13 -0.55 8.46 8.14 1sjhC1 SER 44 HA 0.01 0.07 0.46 -0.75 4.49 4.28 1sjhC1 SER 44 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 1sjhC1 SER 44 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1sjhC1 GLU 45 H 0.00 0.11 0.13 -0.55 8.60 8.30 1sjhC1 GLU 45 HA 0.00 0.07 0.49 -0.75 4.29 4.10 1sjhC1 GLU 45 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1sjhC1 GLU 45 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 1sjhC1 GLU 45 HG2 0.00 0.04 -0.14 -0.04 2.34 2.20 1sjhC1 GLU 45 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 1sjhC1 GLY 46 H 0.00 0.15 0.08 -0.55 8.43 8.11 1sjhC1 GLY 46 HA2 0.00 0.09 0.11 -0.51 4.01 3.70 1sjhC1 GLY 46 HA3 0.00 0.03 0.18 -0.51 4.01 3.72