============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 1 0.900 10.280 -42.314 -0.936 -99.200 -91.000 TYR 8 0.840 0.183 -41.118 -21.041 -99.200 -91.000 PHE 9 1.000 -0.019 -39.753 -11.853 -99.200 -91.000 TYR 11 0.840 -1.454 -29.770 -11.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mv7C1 HIS 1 HA 0.00 -0.05 0.22 -0.75 4.63 4.05 3mv7C1 HIS 1 HB2 0.00 -0.06 0.06 -0.04 3.26 3.22 3mv7C1 HIS 1 HB3 0.00 -0.03 0.04 -0.04 3.20 3.17 3mv7C1 HIS 1 HD2 -0.00 -0.04 0.01 -0.04 6.97 6.89 3mv7C1 HIS 1 HE1 -0.00 -0.06 -0.04 -0.04 7.75 7.60 3mv7C1 PRO 2 HA 0.05 0.06 0.51 -0.51 4.44 4.55 3mv7C1 PRO 2 HB2 0.01 0.12 -0.02 -0.04 2.28 2.34 3mv7C1 PRO 2 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 3mv7C1 PRO 2 HG2 -0.16 0.01 -0.04 -0.04 2.03 1.80 3mv7C1 PRO 2 HG3 -0.11 0.01 0.03 -0.04 2.03 1.91 3mv7C1 PRO 2 HD2 -0.59 0.06 0.16 -0.04 3.68 3.27 3mv7C1 PRO 2 HD3 -0.13 0.11 0.11 -0.04 3.65 3.70 3mv7C1 VAL 3 H 0.06 0.09 0.15 -0.55 8.24 7.99 3mv7C1 VAL 3 HA 0.08 0.13 0.73 -0.75 4.13 4.31 3mv7C1 VAL 3 HB 0.06 0.02 0.07 -0.04 2.12 2.23 3mv7C1 VAL 3 HG13 0.07 -0.02 -0.05 -0.04 0.97 0.94 3mv7C1 VAL 3 HG23 0.06 0.06 -0.00 -0.04 0.95 1.02 3mv7C1 GLY 4 H 0.03 0.13 0.12 -0.55 8.43 8.16 3mv7C1 GLY 4 HA2 -0.01 0.10 0.73 -0.51 4.01 4.32 3mv7C1 GLY 4 HA3 -0.03 0.02 0.27 -0.51 4.01 3.76 3mv7C1 GLU 5 H -0.09 0.14 0.12 -0.55 8.60 8.22 3mv7C1 GLU 5 HA -0.50 0.10 0.77 -0.75 4.29 3.90 3mv7C1 GLU 5 HB2 -0.09 -0.04 0.12 -0.04 2.09 2.03 3mv7C1 GLU 5 HB3 -0.15 0.04 0.06 -0.04 1.99 1.90 3mv7C1 GLU 5 HG2 0.17 0.03 -0.10 -0.04 2.34 2.40 3mv7C1 GLU 5 HG3 0.04 0.01 -0.03 -0.04 2.34 2.31 3mv7C1 ALA 6 H -1.77 0.11 0.10 -0.55 8.40 6.30 3mv7C1 ALA 6 HA -0.29 0.08 0.53 -0.75 4.34 3.91 3mv7C1 ALA 6 HB3 -0.23 -0.00 0.11 -0.04 1.41 1.25 3mv7C1 ASP 7 H -0.06 0.08 0.11 -0.55 8.40 7.99 3mv7C1 ASP 7 HA -0.12 0.07 0.52 -0.75 4.63 4.34 3mv7C1 ASP 7 HB2 0.10 0.01 0.07 -0.04 2.71 2.86 3mv7C1 ASP 7 HB3 -0.50 -0.01 0.06 -0.04 2.70 2.22 3mv7C1 TYR 8 H -0.22 0.10 0.15 -0.55 8.29 7.78 3mv7C1 TYR 8 HA 0.08 -0.02 0.35 -0.75 4.56 4.22 3mv7C1 TYR 8 HB2 0.11 0.17 0.03 -0.04 3.06 3.33 3mv7C1 TYR 8 HB3 0.06 0.02 0.17 -0.04 2.98 3.18 3mv7C1 TYR 8 HD2 0.05 0.05 -0.17 -0.04 7.15 7.04 3mv7C1 TYR 8 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 3mv7C1 PHE 9 H 0.27 0.09 -0.24 -0.55 8.34 7.91 3mv7C1 PHE 9 HA 0.00 0.22 0.71 -0.75 4.62 4.80 3mv7C1 PHE 9 HB2 0.01 0.11 -0.04 -0.04 3.15 3.20 3mv7C1 PHE 9 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.02 3mv7C1 PHE 9 HD2 0.02 0.10 -0.26 -0.04 7.28 7.11 3mv7C1 PHE 9 HE2 0.01 0.03 -0.01 -0.04 7.38 7.38 3mv7C1 PHE 9 HZ 0.01 0.02 0.03 -0.04 7.32 7.33 3mv7C1 GLU 10 H 0.14 -0.07 -0.27 -0.55 8.60 7.86 3mv7C1 GLU 10 HA 0.16 0.02 0.30 -0.75 4.29 4.01 3mv7C1 GLU 10 HB2 0.09 0.01 -0.01 -0.04 2.09 2.14 3mv7C1 GLU 10 HB3 0.12 0.09 0.03 -0.04 1.99 2.18 3mv7C1 GLU 10 HG2 0.07 0.03 0.02 -0.04 2.34 2.41 3mv7C1 GLU 10 HG3 0.09 0.01 0.01 -0.04 2.34 2.41 3mv7C1 TYR 11 H 0.39 0.04 0.06 -0.55 8.29 8.23 3mv7C1 TYR 11 HA 0.01 0.20 0.39 -0.75 4.56 4.40 3mv7C1 TYR 11 HB2 0.01 -0.03 0.10 -0.04 3.06 3.11 3mv7C1 TYR 11 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 3mv7C1 TYR 11 HD2 0.01 -0.04 0.04 -0.04 7.15 7.12 3mv7C1 TYR 11 HE2 0.02 -0.00 -0.00 -0.04 6.85 6.82