============================================================================= 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. TYR 5 0.840 2.070 -0.123 -3.354 -99.200 -91.000 PHE 7 1.000 0.569 4.203 -1.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jquA12 GLY 1 HA2 0.00 -0.15 0.15 -0.51 4.01 3.50 2jquA12 GLY 1 HA3 0.01 -0.03 0.12 -0.51 4.01 3.60 2jquA12 GLY 2 H 0.01 0.02 -0.11 -0.55 8.43 7.80 2jquA12 GLY 2 HA2 0.02 -0.12 -0.25 -0.51 4.01 3.15 2jquA12 GLY 2 HA3 -0.03 0.04 0.13 -0.51 4.01 3.65 2jquA12 SER 3 H -0.01 0.09 0.07 -0.55 8.46 8.06 2jquA12 SER 3 HA -0.05 0.20 0.32 -0.75 4.49 4.20 2jquA12 SER 3 HB2 -0.03 0.07 0.06 -0.04 3.95 4.02 2jquA12 SER 3 HB3 -0.04 -0.12 0.08 -0.04 3.93 3.81 2jquA12 LEU 4 H -0.14 -0.21 -0.07 -0.55 8.37 7.40 2jquA12 LEU 4 HA -0.42 0.20 0.47 -0.75 4.35 3.84 2jquA12 LEU 4 HB2 -0.52 -0.33 0.16 -0.04 1.64 0.91 2jquA12 LEU 4 HB3 -2.00 0.11 0.01 -0.04 1.64 -0.27 2jquA12 LEU 4 HG -0.16 0.03 -0.03 -0.04 1.64 1.43 2jquA12 LEU 4 HD13 0.14 -0.02 0.02 -0.04 0.93 1.03 2jquA12 LEU 4 HD23 -0.17 0.05 0.00 -0.04 0.89 0.73 2jquA12 TYR 5 H -0.12 -0.35 -0.17 -0.55 8.29 7.10 2jquA12 TYR 5 HA -0.13 0.31 0.66 -0.75 4.56 4.64 2jquA12 TYR 5 HB2 -0.53 -0.04 0.07 -0.04 3.06 2.51 2jquA12 TYR 5 HB3 -0.19 0.13 0.04 -0.04 2.98 2.92 2jquA12 TYR 5 HD2 -0.26 -0.14 0.04 -0.04 7.15 6.75 2jquA12 TYR 5 HE2 0.17 -0.01 0.01 -0.04 6.85 6.98 2jquA12 SER 6 H -0.37 -0.32 0.21 -0.55 8.46 7.44 2jquA12 SER 6 HA -0.09 0.66 0.92 -0.75 4.49 5.23 2jquA12 SER 6 HB2 -0.29 -0.05 -0.12 -0.04 3.95 3.44 2jquA12 SER 6 HB3 -0.22 -0.05 -0.05 -0.04 3.93 3.57 2jquA12 PHE 7 H -0.92 -0.11 0.20 -0.55 8.34 6.95 2jquA12 PHE 7 HA 0.05 0.23 0.47 -0.75 4.62 4.62 2jquA12 PHE 7 HB2 0.14 -0.16 0.05 -0.04 3.15 3.14 2jquA12 PHE 7 HB3 0.04 0.13 0.05 -0.04 3.06 3.24 2jquA12 PHE 7 HD2 0.02 0.02 0.01 -0.04 7.28 7.29 2jquA12 PHE 7 HE2 -0.46 0.07 0.01 -0.04 7.38 6.96 2jquA12 PHE 7 HZ -0.25 0.07 0.01 -0.04 7.32 7.11 2jquA12 GLY 8 H 0.21 -0.16 0.01 -0.55 8.43 7.95 2jquA12 GLY 8 HA2 0.03 -0.32 0.36 -0.51 4.01 3.58 2jquA12 GLY 8 HA3 0.06 0.20 0.55 -0.51 4.01 4.31 2jquA12 LEU 9 H 0.25 -0.08 -0.03 -0.55 8.37 7.96 2jquA12 LEU 9 HA 0.10 0.23 0.22 -0.75 4.35 4.14 2jquA12 LEU 9 HB2 0.21 -0.03 0.08 -0.04 1.64 1.85 2jquA12 LEU 9 HB3 0.10 0.09 0.05 -0.04 1.64 1.84 2jquA12 LEU 9 HG 0.09 0.07 -0.00 -0.04 1.64 1.76 2jquA12 LEU 9 HD13 0.12 0.01 -0.22 -0.04 0.93 0.80 2jquA12 LEU 9 HD23 0.41 -0.03 0.02 -0.04 0.89 1.25