============================================================================= 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. HIS 3 0.900 29.661 -18.954 48.657 -99.200 -91.000 PHE 4 1.000 30.308 -16.056 44.911 -99.200 -91.000 TYR 6 0.840 39.991 -14.763 48.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1bI1 THR 4 HA 0.13 -0.08 0.22 -0.75 4.39 3.91 3m1bI1 THR 4 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 3m1bI1 THR 4 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 3m1bI1 GLY 5 H 0.24 -0.00 -0.06 -0.55 8.43 8.07 3m1bI1 GLY 5 HA2 -0.05 0.11 0.34 -0.51 4.01 3.90 3m1bI1 GLY 5 HA3 0.12 0.15 0.23 -0.51 4.01 4.00 3m1bI1 HIS 6 H 0.04 0.18 0.14 -0.55 8.41 8.23 3m1bI1 HIS 6 HA -0.17 0.11 0.43 -0.75 4.63 4.24 3m1bI1 HIS 6 HB2 -0.15 0.03 0.14 -0.04 3.26 3.25 3m1bI1 HIS 6 HB3 -0.20 -0.02 0.05 -0.04 3.20 2.99 3m1bI1 HIS 6 HD2 -0.15 0.02 0.05 -0.04 6.97 6.85 3m1bI1 HIS 6 HE1 -0.29 -0.02 0.02 -0.04 7.75 7.42 3m1bI1 PHE 7 H 0.16 -0.03 -0.79 -0.55 8.34 7.13 3m1bI1 PHE 7 HA -0.02 0.15 0.57 -0.75 4.62 4.56 3m1bI1 PHE 7 HB2 0.05 0.01 0.01 -0.04 3.15 3.18 3m1bI1 PHE 7 HB3 0.03 -0.01 0.16 -0.04 3.06 3.20 3m1bI1 PHE 7 HD2 0.05 -0.02 -0.05 -0.04 7.28 7.21 3m1bI1 PHE 7 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.34 3m1bI1 PHE 7 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.32 3m1bI1 GLY 8 H 0.06 1.05 -0.14 -0.55 8.43 8.84 3m1bI1 GLY 8 HA2 0.10 0.06 0.25 -0.51 4.01 3.91 3m1bI1 GLY 8 HA3 0.09 0.09 0.19 -0.51 4.01 3.87 3m1bI1 TYR 11 HA 0.02 -0.04 0.25 -0.75 4.56 4.03 3m1bI1 TYR 11 HB2 0.02 0.02 -0.10 -0.04 3.06 2.97 3m1bI1 TYR 11 HB3 0.02 0.03 -0.15 -0.04 2.98 2.84 3m1bI1 TYR 11 HD2 0.03 -0.03 -1.42 -0.04 7.15 5.69 3m1bI1 TYR 11 HE2 0.04 0.07 0.22 -0.04 6.85 7.14 3m1bI1 PRO 12 HA 0.04 0.04 0.45 -0.51 4.44 4.47 3m1bI1 PRO 12 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 3m1bI1 PRO 12 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 3m1bI1 PRO 12 HG2 0.06 0.00 0.14 -0.04 2.03 2.19 3m1bI1 PRO 12 HG3 0.02 0.01 0.09 -0.04 2.03 2.10 3m1bI1 PRO 12 HD2 0.15 0.07 0.14 -0.04 3.68 3.99 3m1bI1 PRO 12 HD3 -0.01 0.11 0.16 -0.04 3.65 3.87 3m1bI1 CYS 13 H 0.04 0.16 0.14 -0.55 8.50 8.30 3m1bI1 CYS 13 HA 0.04 0.16 0.39 -0.75 4.58 4.41 3m1bI1 CYS 13 HB2 0.02 -0.03 0.08 -0.04 2.97 2.99 3m1bI1 CYS 13 HB3 0.03 0.04 0.04 -0.04 2.97 3.04