============================================================================= 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 1.000 140.810 47.089 -10.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjeC1 PRO 34 HA 0.00 -0.09 0.21 -0.51 4.44 4.05 1sjeC1 PRO 34 HB2 -0.00 -0.02 -0.11 -0.04 2.28 2.11 1sjeC1 PRO 34 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.97 1sjeC1 PRO 34 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 1sjeC1 PRO 34 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 1sjeC1 PRO 34 HD2 -0.00 -0.01 0.07 -0.04 3.68 3.69 1sjeC1 PRO 34 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 1sjeC1 GLU 35 H 0.00 0.13 0.08 -0.55 8.60 8.26 1sjeC1 GLU 35 HA -0.00 0.20 0.98 -0.75 4.29 4.71 1sjeC1 GLU 35 HB2 0.01 0.01 -0.02 -0.04 2.09 2.04 1sjeC1 GLU 35 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 1sjeC1 GLU 35 HG2 0.00 0.03 -0.52 -0.04 2.34 1.81 1sjeC1 GLU 35 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1sjeC1 VAL 36 H -0.01 0.16 0.14 -0.55 8.24 7.98 1sjeC1 VAL 36 HA -0.02 0.07 0.60 -0.75 4.13 4.03 1sjeC1 VAL 36 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 1sjeC1 VAL 36 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 1sjeC1 VAL 36 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 1sjeC1 ILE 37 H -0.03 0.14 0.16 -0.55 8.25 7.97 1sjeC1 ILE 37 HA -0.05 0.21 0.85 -0.75 4.18 4.44 1sjeC1 ILE 37 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 1sjeC1 ILE 37 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.40 1sjeC1 ILE 37 HG13 0.00 0.03 -0.03 -0.04 1.21 1.18 1sjeC1 ILE 37 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.62 1sjeC1 ILE 37 HD13 -0.00 -0.03 -0.35 -0.04 0.88 0.46 1sjeC1 PRO 38 HA -0.17 0.09 0.66 -0.51 4.44 4.51 1sjeC1 PRO 38 HB2 -0.33 0.13 -0.01 -0.04 2.28 2.03 1sjeC1 PRO 38 HB3 -0.16 0.01 0.03 -0.04 2.02 1.86 1sjeC1 PRO 38 HG2 -0.86 0.00 -0.06 -0.04 2.03 1.07 1sjeC1 PRO 38 HG3 -0.19 0.03 0.02 -0.04 2.03 1.85 1sjeC1 PRO 38 HD2 -0.12 0.06 0.22 -0.04 3.68 3.80 1sjeC1 PRO 38 HD3 -0.09 0.24 0.19 -0.04 3.65 3.96 1sjeC1 MET 39 H -0.20 0.12 0.17 -0.55 8.47 8.02 1sjeC1 MET 39 HA -0.20 0.11 0.65 -0.75 4.52 4.33 1sjeC1 MET 39 HB2 -0.09 -0.04 0.10 -0.04 2.15 2.09 1sjeC1 MET 39 HB3 -0.06 0.05 -0.03 -0.04 2.03 1.95 1sjeC1 MET 39 HG2 -0.08 0.01 -0.02 -0.04 2.63 2.50 1sjeC1 MET 39 HG3 -0.04 -0.01 0.01 -0.04 2.56 2.48 1sjeC1 MET 39 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 1sjeC1 PHE 40 H 0.02 0.15 0.11 -0.55 8.34 8.07 1sjeC1 PHE 40 HA 0.00 0.14 0.86 -0.75 4.62 4.86 1sjeC1 PHE 40 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 1sjeC1 PHE 40 HB3 0.00 0.06 0.01 -0.04 3.06 3.09 1sjeC1 PHE 40 HD2 0.00 -0.02 -0.00 -0.04 7.28 7.22 1sjeC1 PHE 40 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1sjeC1 PHE 40 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1sjeC1 SER 41 H 0.15 0.11 0.13 -0.55 8.46 8.30 1sjeC1 SER 41 HA 0.05 0.03 0.40 -0.75 4.49 4.21 1sjeC1 SER 41 HB2 0.06 -0.02 0.01 -0.04 3.95 3.97 1sjeC1 SER 41 HB3 0.04 0.05 -0.01 -0.04 3.93 3.97 1sjeC1 ALA 42 H 0.03 0.13 0.17 -0.55 8.40 8.18 1sjeC1 ALA 42 HA 0.03 0.13 0.78 -0.75 4.34 4.53 1sjeC1 ALA 42 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 1sjeC1 LEU 43 H 0.02 0.14 0.10 -0.55 8.37 8.08 1sjeC1 LEU 43 HA 0.01 0.07 0.55 -0.75 4.35 4.22 1sjeC1 LEU 43 HB2 0.01 -0.03 0.10 -0.04 1.64 1.67 1sjeC1 LEU 43 HB3 0.01 0.06 -0.12 -0.04 1.64 1.55 1sjeC1 LEU 43 HG 0.01 0.01 -0.07 -0.04 1.64 1.54 1sjeC1 LEU 43 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1sjeC1 LEU 43 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1sjeC1 SER 44 H 0.01 0.10 0.14 -0.55 8.46 8.16 1sjeC1 SER 44 HA 0.01 0.11 0.50 -0.75 4.49 4.35 1sjeC1 SER 44 HB2 0.01 -0.04 0.01 -0.04 3.95 3.88 1sjeC1 SER 44 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 1sjeC1 GLU 45 H 0.00 0.16 0.16 -0.55 8.60 8.38 1sjeC1 GLU 45 HA 0.00 0.04 0.55 -0.75 4.29 4.13 1sjeC1 GLU 45 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1sjeC1 GLU 45 HB3 0.00 0.02 0.13 -0.04 1.99 2.11 1sjeC1 GLU 45 HG2 0.00 0.02 -0.11 -0.04 2.34 2.22 1sjeC1 GLU 45 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 1sjeC1 GLY 46 H 0.00 0.10 0.13 -0.55 8.43 8.12 1sjeC1 GLY 46 HA2 0.00 0.04 0.34 -0.51 4.01 3.89 1sjeC1 GLY 46 HA3 0.00 0.25 0.78 -0.51 4.01 4.53 1sjeC1 ALA 47 H 0.00 0.30 -0.57 -0.55 8.40 7.59 1sjeC1 ALA 47 HA 0.00 0.14 0.52 -0.75 4.34 4.24 1sjeC1 ALA 47 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 1sjeC1 THR 48 H 0.00 -0.06 -0.15 -0.55 8.28 7.52 1sjeC1 THR 48 HA -0.00 0.15 0.26 -0.75 4.39 4.05 1sjeC1 THR 48 HB 0.00 -0.09 0.05 -0.04 4.32 4.24 1sjeC1 THR 48 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21