============================================================================= 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. TYR 10 0.840 -2.859 1.493 0.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtaA12 LEU 1 HA 0.08 0.01 0.20 -0.75 4.35 3.88 2jtaA12 LEU 1 HB2 0.15 -0.05 0.12 -0.04 1.64 1.83 2jtaA12 LEU 1 HB3 0.03 -0.06 0.11 -0.04 1.64 1.67 2jtaA12 LEU 1 HG 0.04 0.03 0.02 -0.04 1.64 1.69 2jtaA12 LEU 1 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2jtaA12 LEU 1 HD23 0.05 0.01 0.03 -0.04 0.89 0.94 2jtaA12 GLU 2 H -0.14 0.16 0.11 -0.55 8.60 8.18 2jtaA12 GLU 2 HA -0.53 0.16 0.57 -0.75 4.29 3.73 2jtaA12 GLU 2 HB2 -0.25 -0.36 -0.09 -0.04 2.09 1.35 2jtaA12 GLU 2 HB3 -0.18 0.12 0.11 -0.04 1.99 2.00 2jtaA12 GLU 2 HG2 -0.10 -0.09 -0.27 -0.04 2.34 1.84 2jtaA12 GLU 2 HG3 -0.09 0.04 -0.12 -0.04 2.34 2.13 2jtaA12 ASP 3 H -0.71 0.25 0.13 -0.55 8.40 7.52 2jtaA12 ASP 3 HA -0.46 0.18 0.37 -0.75 4.63 3.96 2jtaA12 ASP 3 HB2 0.14 0.09 0.10 -0.04 2.71 3.00 2jtaA12 ASP 3 HB3 -0.10 0.04 0.11 -0.04 2.70 2.71 2jtaA12 GLY 4 H -0.24 0.06 -0.10 -0.55 8.43 7.61 2jtaA12 GLY 4 HA2 -0.07 0.10 0.31 -0.51 4.01 3.84 2jtaA12 GLY 4 HA3 -0.09 0.07 0.23 -0.51 4.01 3.70 2jtaA12 ARG 5 H -0.23 -0.10 -0.78 -0.55 8.46 6.80 2jtaA12 ARG 5 HA -0.06 0.06 0.34 -0.75 4.34 3.93 2jtaA12 ARG 5 HB2 -0.07 -0.02 0.05 -0.04 1.90 1.81 2jtaA12 ARG 5 HB3 -0.18 0.17 0.18 -0.04 1.80 1.93 2jtaA12 ARG 5 HG2 0.02 -0.08 -0.06 -0.04 1.67 1.50 2jtaA12 ARG 5 HG3 -0.01 0.06 -0.15 -0.04 1.67 1.53 2jtaA12 ARG 5 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2jtaA12 ARG 5 HD3 0.04 -0.16 0.02 -0.04 3.22 3.09 2jtaA12 THR 6 H -0.11 0.15 -0.49 -0.55 8.28 7.28 2jtaA12 THR 6 HA 0.00 0.05 0.41 -0.75 4.39 4.10 2jtaA12 THR 6 HB 0.07 -0.16 0.03 -0.04 4.32 4.22 2jtaA12 THR 6 HG23 0.04 0.04 -0.06 -0.04 1.22 1.19 2jtaA12 LEU 7 H 0.01 0.12 0.11 -0.55 8.37 8.07 2jtaA12 LEU 7 HA 0.05 -0.09 0.43 -0.75 4.35 3.98 2jtaA12 LEU 7 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 2jtaA12 LEU 7 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 2jtaA12 LEU 7 HG 0.01 -0.02 0.05 -0.04 1.64 1.63 2jtaA12 LEU 7 HD13 0.00 0.02 0.06 -0.04 0.93 0.98 2jtaA12 LEU 7 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2jtaA12 SER 8 H 0.19 0.02 0.20 -0.55 8.46 8.33 2jtaA12 SER 8 HA 0.14 -0.03 0.33 -0.75 4.49 4.17 2jtaA12 SER 8 HB2 0.05 0.10 -0.21 -0.04 3.95 3.84 2jtaA12 SER 8 HB3 0.02 0.02 0.22 -0.04 3.93 4.15 2jtaA12 ASP 9 H 0.38 0.30 -0.39 -0.55 8.40 8.15 2jtaA12 ASP 9 HA 0.05 0.12 0.90 -0.75 4.63 4.94 2jtaA12 ASP 9 HB2 0.10 0.14 -0.25 -0.04 2.71 2.65 2jtaA12 ASP 9 HB3 0.10 0.04 -0.02 -0.04 2.70 2.78 2jtaA12 TYR 10 H 0.27 0.40 0.15 -0.55 8.29 8.56 2jtaA12 TYR 10 HA 0.00 0.14 0.27 -0.75 4.56 4.21 2jtaA12 TYR 10 HB2 0.00 0.37 0.23 -0.04 3.06 3.63 2jtaA12 TYR 10 HB3 0.00 -0.10 0.12 -0.04 2.98 2.96 2jtaA12 TYR 10 HD2 0.00 0.07 -0.41 -0.04 7.15 6.78 2jtaA12 TYR 10 HE2 0.00 -0.03 -0.12 -0.04 6.85 6.65