============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 49.052 69.857 -2.086 -99.200 -91.000 PHE 4 1.000 48.080 77.615 -0.125 -99.200 -91.000 HIS 6 0.900 46.125 75.848 -5.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3binB1 GLY 5 HA2 0.01 -0.08 0.22 -0.51 4.01 3.65 3binB1 GLY 5 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 3binB1 THR 6 H 0.03 0.21 0.12 -0.55 8.28 8.09 3binB1 THR 6 HA -0.06 0.15 0.80 -0.75 4.39 4.53 3binB1 THR 6 HB 0.02 -0.03 0.00 -0.04 4.32 4.28 3binB1 THR 6 HG23 -0.18 -0.03 -0.22 -0.04 1.22 0.75 3binB1 TYR 7 H -0.10 0.25 0.11 -0.55 8.29 8.00 3binB1 TYR 7 HA -0.03 0.14 0.84 -0.75 4.56 4.77 3binB1 TYR 7 HB2 -0.04 0.05 -0.16 -0.04 3.06 2.87 3binB1 TYR 7 HB3 -0.09 -0.02 0.02 -0.04 2.98 2.85 3binB1 TYR 7 HD2 -0.02 -0.02 -0.08 -0.04 7.15 6.99 3binB1 TYR 7 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 3binB1 PHE 8 H -0.17 0.20 0.11 -0.55 8.34 7.92 3binB1 PHE 8 HA -0.38 0.11 0.95 -0.75 4.62 4.54 3binB1 PHE 8 HB2 -0.51 0.05 0.11 -0.04 3.15 2.76 3binB1 PHE 8 HB3 -0.94 -0.06 -0.00 -0.04 3.06 2.02 3binB1 PHE 8 HD2 -0.14 -0.02 -0.00 -0.04 7.28 7.08 3binB1 PHE 8 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 3binB1 PHE 8 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 3binB1 THR 9 H -0.28 0.12 0.16 -0.55 8.28 7.73 3binB1 THR 9 HA -0.28 0.19 0.57 -0.75 4.39 4.11 3binB1 THR 9 HB 0.02 0.04 0.02 -0.04 4.32 4.36 3binB1 THR 9 HG23 0.08 0.03 -0.02 -0.04 1.22 1.26 3binB1 HIS 10 H -0.24 -0.02 0.00 -0.55 8.41 7.60 3binB1 HIS 10 HA 0.01 -0.00 0.26 -0.75 4.63 4.14 3binB1 HIS 10 HB2 -0.02 0.19 0.11 -0.04 3.26 3.51 3binB1 HIS 10 HB3 -0.02 -0.01 0.14 -0.04 3.20 3.28 3binB1 HIS 10 HD2 -0.08 0.00 -0.02 -0.04 6.97 6.83 3binB1 HIS 10 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64 3binB1 GLU 11 H 0.02 -0.00 -0.09 -0.55 8.60 7.98 3binB1 GLU 11 HA 0.04 0.26 -0.01 -0.75 4.29 3.83 3binB1 GLU 11 HB2 0.01 -0.10 -0.10 -0.04 2.09 1.86 3binB1 GLU 11 HB3 0.02 0.02 0.03 -0.04 1.99 2.01 3binB1 GLU 11 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.29 3binB1 GLU 11 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33