============================================================================= 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 10.719 41.928 0.624 -99.200 -91.000 TYR 8 0.840 0.674 40.709 20.846 -99.200 -91.000 PHE 9 1.000 0.499 39.400 11.780 -99.200 -91.000 TYR 11 0.840 -1.023 29.397 11.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mv8C1 HIS 1 HA 0.00 -0.05 0.22 -0.75 4.63 4.05 3mv8C1 HIS 1 HB2 0.00 -0.06 0.05 -0.04 3.26 3.22 3mv8C1 HIS 1 HB3 0.00 -0.03 0.03 -0.04 3.20 3.16 3mv8C1 HIS 1 HD2 -0.00 -0.04 0.01 -0.04 6.97 6.90 3mv8C1 HIS 1 HE1 -0.01 -0.06 -0.04 -0.04 7.75 7.61 3mv8C1 PRO 2 HA 0.06 0.07 0.53 -0.51 4.44 4.59 3mv8C1 PRO 2 HB2 0.02 0.11 0.01 -0.04 2.28 2.37 3mv8C1 PRO 2 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 3mv8C1 PRO 2 HG2 -0.08 0.01 -0.06 -0.04 2.03 1.85 3mv8C1 PRO 2 HG3 -0.09 0.01 0.03 -0.04 2.03 1.93 3mv8C1 PRO 2 HD2 -0.58 0.06 0.15 -0.04 3.68 3.27 3mv8C1 PRO 2 HD3 -0.13 0.11 0.11 -0.04 3.65 3.70 3mv8C1 VAL 3 H 0.06 0.09 0.15 -0.55 8.24 7.99 3mv8C1 VAL 3 HA 0.07 0.16 0.84 -0.75 4.13 4.44 3mv8C1 VAL 3 HB 0.05 0.02 0.06 -0.04 2.12 2.21 3mv8C1 VAL 3 HG13 0.07 -0.02 -0.05 -0.04 0.97 0.92 3mv8C1 VAL 3 HG23 0.04 0.06 0.00 -0.04 0.95 1.01 3mv8C1 GLY 4 H 0.02 0.15 0.11 -0.55 8.43 8.16 3mv8C1 GLY 4 HA2 -0.02 0.10 0.75 -0.51 4.01 4.33 3mv8C1 GLY 4 HA3 -0.03 0.02 0.27 -0.51 4.01 3.77 3mv8C1 GLU 5 H -0.09 0.14 0.12 -0.55 8.60 8.23 3mv8C1 GLU 5 HA -0.50 0.09 0.72 -0.75 4.29 3.85 3mv8C1 GLU 5 HB2 -0.08 -0.04 0.11 -0.04 2.09 2.04 3mv8C1 GLU 5 HB3 -0.10 0.04 0.04 -0.04 1.99 1.93 3mv8C1 GLU 5 HG2 0.11 0.03 -0.11 -0.04 2.34 2.33 3mv8C1 GLU 5 HG3 0.03 0.01 -0.00 -0.04 2.34 2.33 3mv8C1 ALA 6 H -1.85 0.11 0.10 -0.55 8.40 6.22 3mv8C1 ALA 6 HA -0.29 0.08 0.47 -0.75 4.34 3.85 3mv8C1 ALA 6 HB3 -0.24 -0.00 0.11 -0.04 1.41 1.24 3mv8C1 ASP 7 H -0.04 0.08 0.13 -0.55 8.40 8.02 3mv8C1 ASP 7 HA -0.09 0.05 0.49 -0.75 4.63 4.32 3mv8C1 ASP 7 HB2 0.12 0.01 0.10 -0.04 2.71 2.90 3mv8C1 ASP 7 HB3 -0.40 0.01 0.07 -0.04 2.70 2.33 3mv8C1 TYR 8 H -0.16 0.10 0.16 -0.55 8.29 7.84 3mv8C1 TYR 8 HA 0.08 -0.03 0.35 -0.75 4.56 4.21 3mv8C1 TYR 8 HB2 0.12 0.20 -0.05 -0.04 3.06 3.29 3mv8C1 TYR 8 HB3 0.06 0.02 0.18 -0.04 2.98 3.19 3mv8C1 TYR 8 HD2 0.05 0.04 -0.16 -0.04 7.15 7.04 3mv8C1 TYR 8 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 3mv8C1 PHE 9 H 0.30 0.13 -0.26 -0.55 8.34 7.96 3mv8C1 PHE 9 HA 0.01 0.22 0.68 -0.75 4.62 4.77 3mv8C1 PHE 9 HB2 0.02 0.12 -0.04 -0.04 3.15 3.20 3mv8C1 PHE 9 HB3 -0.00 -0.04 0.07 -0.04 3.06 3.04 3mv8C1 PHE 9 HD2 0.03 0.10 -0.25 -0.04 7.28 7.11 3mv8C1 PHE 9 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 3mv8C1 PHE 9 HZ 0.01 0.02 0.03 -0.04 7.32 7.33 3mv8C1 GLU 10 H 0.14 -0.05 -0.33 -0.55 8.60 7.81 3mv8C1 GLU 10 HA 0.17 0.05 0.37 -0.75 4.29 4.12 3mv8C1 GLU 10 HB2 0.09 0.03 -0.01 -0.04 2.09 2.16 3mv8C1 GLU 10 HB3 0.11 -0.03 0.02 -0.04 1.99 2.06 3mv8C1 GLU 10 HG2 0.06 0.03 0.01 -0.04 2.34 2.41 3mv8C1 GLU 10 HG3 0.09 0.04 0.01 -0.04 2.34 2.43 3mv8C1 TYR 11 H 0.40 0.10 0.06 -0.55 8.29 8.30 3mv8C1 TYR 11 HA 0.00 0.20 0.44 -0.75 4.56 4.45 3mv8C1 TYR 11 HB2 0.01 -0.03 0.10 -0.04 3.06 3.11 3mv8C1 TYR 11 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 3mv8C1 TYR 11 HD2 0.02 -0.04 0.04 -0.04 7.15 7.12 3mv8C1 TYR 11 HE2 0.02 -0.00 0.00 -0.04 6.85 6.83