============================================================================= 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. PHE 5 1.000 22.811 -25.231 -2.313 -99.200 -91.000 PHE 7 1.000 22.038 -20.383 1.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ogaC1 GLY 1 HA2 -0.01 -0.11 0.21 -0.51 4.01 3.60 1ogaC1 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 1ogaC1 ILE 2 H -0.02 0.03 0.06 -0.55 8.25 7.78 1ogaC1 ILE 2 HA -0.03 0.16 0.62 -0.75 4.18 4.17 1ogaC1 ILE 2 HB -0.06 -0.07 0.16 -0.04 1.89 1.87 1ogaC1 ILE 2 HG12 -0.03 -0.07 0.05 -0.04 1.49 1.40 1ogaC1 ILE 2 HG13 -0.04 0.20 -0.21 -0.04 1.21 1.12 1ogaC1 ILE 2 HG23 -0.03 -0.00 0.01 -0.04 0.93 0.86 1ogaC1 ILE 2 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1ogaC1 LEU 3 H -0.10 0.06 0.15 -0.55 8.37 7.94 1ogaC1 LEU 3 HA -0.10 0.04 0.45 -0.75 4.35 3.99 1ogaC1 LEU 3 HB2 -0.24 -0.02 0.16 -0.04 1.64 1.51 1ogaC1 LEU 3 HB3 -0.53 0.07 0.09 -0.04 1.64 1.22 1ogaC1 LEU 3 HG -0.13 0.00 0.10 -0.04 1.64 1.58 1ogaC1 LEU 3 HD13 -0.18 0.01 0.06 -0.04 0.93 0.78 1ogaC1 LEU 3 HD23 -0.41 0.00 0.07 -0.04 0.89 0.51 1ogaC1 GLY 4 H 0.02 0.09 0.19 -0.55 8.43 8.19 1ogaC1 GLY 4 HA2 0.02 0.17 0.61 -0.51 4.01 4.29 1ogaC1 GLY 4 HA3 0.09 0.00 0.32 -0.51 4.01 3.91 1ogaC1 PHE 5 H -0.27 0.08 -0.05 -0.55 8.34 7.55 1ogaC1 PHE 5 HA 0.05 0.19 0.86 -0.75 4.62 4.96 1ogaC1 PHE 5 HB2 0.11 0.06 0.04 -0.04 3.15 3.32 1ogaC1 PHE 5 HB3 0.06 0.02 -0.02 -0.04 3.06 3.08 1ogaC1 PHE 5 HD2 0.18 -0.01 -0.12 -0.04 7.28 7.29 1ogaC1 PHE 5 HE2 0.05 0.01 -0.02 -0.04 7.38 7.38 1ogaC1 PHE 5 HZ 0.06 0.02 -0.00 -0.04 7.32 7.35 1ogaC1 VAL 6 H 0.15 0.21 0.14 -0.55 8.24 8.19 1ogaC1 VAL 6 HA -0.31 0.19 0.87 -0.75 4.13 4.13 1ogaC1 VAL 6 HB -0.16 -0.01 -0.01 -0.04 2.12 1.90 1ogaC1 VAL 6 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.62 1ogaC1 VAL 6 HG23 0.00 -0.00 -0.06 -0.04 0.95 0.85 1ogaC1 PHE 7 H -0.67 0.28 0.13 -0.55 8.34 7.53 1ogaC1 PHE 7 HA 0.05 0.08 0.72 -0.75 4.62 4.71 1ogaC1 PHE 7 HB2 0.06 0.09 -0.02 -0.04 3.15 3.23 1ogaC1 PHE 7 HB3 0.11 0.08 -0.13 -0.04 3.06 3.08 1ogaC1 PHE 7 HD2 0.15 0.04 -0.34 -0.04 7.28 7.09 1ogaC1 PHE 7 HE2 -0.06 0.02 -0.06 -0.04 7.38 7.25 1ogaC1 PHE 7 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 1ogaC1 THR 8 H 0.13 0.13 0.13 -0.55 8.28 8.12 1ogaC1 THR 8 HA 0.01 0.11 0.57 -0.75 4.39 4.32 1ogaC1 THR 8 HB 0.03 -0.03 0.03 -0.04 4.32 4.32 1ogaC1 THR 8 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1ogaC1 LEU 9 H 0.03 0.14 0.09 -0.55 8.37 8.08 1ogaC1 LEU 9 HA 0.09 0.16 0.36 -0.75 4.35 4.21 1ogaC1 LEU 9 HB2 0.02 -0.01 0.10 -0.04 1.64 1.72 1ogaC1 LEU 9 HB3 0.04 0.03 0.08 -0.04 1.64 1.74 1ogaC1 LEU 9 HG 0.01 0.00 0.06 -0.04 1.64 1.67 1ogaC1 LEU 9 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1ogaC1 LEU 9 HD23 0.06 0.01 0.00 -0.04 0.89 0.92