============================================================================= 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. HIS 1 0.900 43.612 38.909 7.326 -99.200 -91.000 TYR 6 0.840 46.278 38.433 12.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp0B1 HIS 17 HA -0.06 -0.03 0.10 -0.75 4.63 3.89 1yp0B1 HIS 17 HB2 -0.12 -0.05 0.10 -0.04 3.26 3.16 1yp0B1 HIS 17 HB3 -0.09 -0.01 0.05 -0.04 3.20 3.11 1yp0B1 HIS 17 HD2 -0.33 -0.04 0.01 -0.04 6.97 6.56 1yp0B1 HIS 17 HE1 -0.15 0.01 -0.03 -0.04 7.75 7.54 1yp0B1 PRO 18 HA -0.14 0.00 0.57 -0.51 4.44 4.36 1yp0B1 PRO 18 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 1yp0B1 PRO 18 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 1yp0B1 PRO 18 HG2 -0.02 -0.03 0.13 -0.04 2.03 2.07 1yp0B1 PRO 18 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 1yp0B1 PRO 18 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 1yp0B1 PRO 18 HD3 -0.09 0.13 0.12 -0.04 3.65 3.77 1yp0B1 THR 19 H 0.05 0.18 0.28 -0.55 8.28 8.24 1yp0B1 THR 19 HA 0.02 0.24 0.81 -0.75 4.39 4.71 1yp0B1 THR 19 HB 0.04 -0.09 0.14 -0.04 4.32 4.36 1yp0B1 THR 19 HG23 0.01 0.10 -0.19 -0.04 1.22 1.10 1yp0B1 ILE 20 H 0.03 0.21 0.15 -0.55 8.25 8.08 1yp0B1 ILE 20 HA 0.02 0.13 0.41 -0.75 4.18 3.99 1yp0B1 ILE 20 HB 0.02 -0.04 0.13 -0.04 1.89 1.96 1yp0B1 ILE 20 HG12 0.01 0.05 0.04 -0.04 1.49 1.55 1yp0B1 ILE 20 HG13 0.01 -0.03 0.11 -0.04 1.21 1.26 1yp0B1 ILE 20 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1yp0B1 ILE 20 HD13 0.01 0.02 0.03 -0.04 0.88 0.89 1yp0B1 LEU 21 H 0.04 0.10 -0.06 -0.55 8.37 7.90 1yp0B1 LEU 21 HA 0.02 0.10 0.36 -0.75 4.35 4.07 1yp0B1 LEU 21 HB2 0.04 -0.03 0.12 -0.04 1.64 1.73 1yp0B1 LEU 21 HB3 0.07 0.05 -0.02 -0.04 1.64 1.70 1yp0B1 LEU 21 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1yp0B1 LEU 21 HD13 0.04 0.01 -0.03 -0.04 0.93 0.92 1yp0B1 LEU 21 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1yp0B1 TYR 22 H 0.15 0.05 -0.31 -0.55 8.29 7.63 1yp0B1 TYR 22 HA -0.00 0.06 0.39 -0.75 4.56 4.25 1yp0B1 TYR 22 HB2 -0.02 0.01 0.13 -0.04 3.06 3.14 1yp0B1 TYR 22 HB3 -0.06 -0.01 0.17 -0.04 2.98 3.04 1yp0B1 TYR 22 HD2 -0.05 -0.02 -0.04 -0.04 7.15 7.00 1yp0B1 TYR 22 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1yp0B1 THR 23 H 0.05 0.42 -0.15 -0.55 8.28 8.05 1yp0B1 THR 23 HA -0.14 0.17 0.41 -0.75 4.39 4.08 1yp0B1 THR 23 HB -0.03 -0.13 0.08 -0.04 4.32 4.20 1yp0B1 THR 23 HG23 0.03 0.08 0.03 -0.04 1.22 1.32 1yp0B1 LEU 24 H -0.03 0.36 -0.37 -0.55 8.37 7.78 1yp0B1 LEU 24 HA -0.04 0.04 0.56 -0.75 4.35 4.15 1yp0B1 LEU 24 HB2 -0.01 0.15 0.15 -0.04 1.64 1.88 1yp0B1 LEU 24 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 1yp0B1 LEU 24 HG -0.01 0.18 -0.02 -0.04 1.64 1.76 1yp0B1 LEU 24 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 1yp0B1 LEU 24 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1yp0B1 LEU 25 H -0.11 0.29 -0.14 -0.55 8.37 7.86 1yp0B1 LEU 25 HA -0.06 0.14 0.83 -0.75 4.35 4.51 1yp0B1 LEU 25 HB2 -0.08 0.03 0.09 -0.04 1.64 1.64 1yp0B1 LEU 25 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.58 1yp0B1 LEU 25 HG -0.01 0.05 -0.03 -0.04 1.64 1.60 1yp0B1 LEU 25 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1yp0B1 LEU 25 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1yp0B1 SER 26 H -0.30 0.43 -0.04 -0.55 8.46 7.99 1yp0B1 SER 26 HA -0.18 0.14 0.74 -0.75 4.49 4.43 1yp0B1 SER 26 HB2 -0.32 -0.03 0.13 -0.04 3.95 3.69 1yp0B1 SER 26 HB3 -0.84 -0.06 0.06 -0.04 3.93 3.04 1yp0B1 GLY 28 H -0.09 0.32 -0.31 -0.55 8.43 7.81 1yp0B1 GLY 28 HA2 -0.04 -0.01 0.15 -0.51 4.01 3.61 1yp0B1 GLY 28 HA3 -0.05 0.15 0.37 -0.51 4.01 3.98