============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 3 0.900 37.822 -37.946 43.962 -99.200 -91.000 TYR 11 0.840 43.866 -35.625 41.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gsiY1 THR 1 HA 0.03 -0.09 0.19 -0.75 4.39 3.77 2gsiY1 THR 1 HB 0.15 -0.01 0.02 -0.04 4.32 4.44 2gsiY1 THR 1 HG23 0.06 -0.00 0.03 -0.04 1.22 1.27 2gsiY1 LYS 2 H -0.07 0.20 0.02 -0.55 8.42 8.02 2gsiY1 LYS 2 HA 0.06 0.07 0.54 -0.75 4.32 4.24 2gsiY1 LYS 2 HB2 0.00 0.07 -0.15 -0.04 1.87 1.75 2gsiY1 LYS 2 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.77 2gsiY1 LYS 2 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 2gsiY1 LYS 2 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2gsiY1 LYS 2 HD2 -0.02 0.11 -0.45 -0.04 1.69 1.29 2gsiY1 LYS 2 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2gsiY1 LYS 2 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 2gsiY1 LYS 2 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 2gsiY1 HIS 3 H 0.13 0.14 0.06 -0.55 8.41 8.20 2gsiY1 HIS 3 HA -0.05 0.20 0.73 -0.75 4.63 4.76 2gsiY1 HIS 3 HB2 -0.01 -0.03 0.01 -0.04 3.26 3.19 2gsiY1 HIS 3 HB3 -0.03 0.10 0.05 -0.04 3.20 3.27 2gsiY1 HIS 3 HD2 0.10 0.00 0.01 -0.04 6.97 7.04 2gsiY1 HIS 3 HE1 0.03 0.02 -0.07 -0.04 7.75 7.69 2gsiY1 PRO 4 HA -0.13 0.06 0.44 -0.51 4.44 4.30 2gsiY1 PRO 4 HB2 -0.15 0.19 -0.17 -0.04 2.28 2.10 2gsiY1 PRO 4 HB3 -0.39 -0.01 -0.13 -0.04 2.02 1.45 2gsiY1 PRO 4 HG2 -0.09 0.03 0.07 -0.04 2.03 2.00 2gsiY1 PRO 4 HG3 -0.59 -0.01 0.04 -0.04 2.03 1.43 2gsiY1 PRO 4 HD2 0.11 0.08 0.17 -0.04 3.68 4.00 2gsiY1 PRO 4 HD3 -0.34 0.15 0.18 -0.04 3.65 3.60 2gsiY1 LYS 5 H -0.05 0.10 0.15 -0.55 8.42 8.07 2gsiY1 LYS 5 HA -0.01 0.07 0.40 -0.75 4.32 4.02 2gsiY1 LYS 5 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 2gsiY1 LYS 5 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.73 2gsiY1 LYS 5 HG2 -0.01 0.11 -0.24 -0.04 1.46 1.29 2gsiY1 LYS 5 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2gsiY1 LYS 5 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 2gsiY1 LYS 5 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 2gsiY1 LYS 5 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2gsiY1 LYS 5 HE3 -0.01 0.07 -0.07 -0.04 2.99 2.94 2gsiY1 LYS 6 H -0.01 0.13 0.18 -0.55 8.42 8.17 2gsiY1 LYS 6 HA -0.01 0.03 0.29 -0.75 4.32 3.88 2gsiY1 LYS 6 HB2 -0.01 0.02 0.18 -0.04 1.87 2.03 2gsiY1 LYS 6 HB3 -0.01 0.01 0.17 -0.04 1.79 1.91 2gsiY1 LYS 6 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 2gsiY1 LYS 6 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2gsiY1 LYS 6 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 2gsiY1 LYS 6 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 2gsiY1 LYS 6 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2gsiY1 LYS 6 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2gsiY1 GLY 7 H -0.01 0.16 0.22 -0.55 8.43 8.26 2gsiY1 GLY 7 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.80 2gsiY1 GLY 7 HA3 -0.00 0.13 0.47 -0.51 4.01 4.09 2gsiY1 VAL 8 H -0.01 0.26 0.03 -0.55 8.24 7.97 2gsiY1 VAL 8 HA -0.01 0.18 0.88 -0.75 4.13 4.43 2gsiY1 VAL 8 HB -0.02 -0.03 -0.02 -0.04 2.12 2.01 2gsiY1 VAL 8 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 2gsiY1 VAL 8 HG23 -0.01 0.04 -0.28 -0.04 0.95 0.65 2gsiY1 GLU 9 H -0.03 0.40 0.22 -0.55 8.60 8.64 2gsiY1 GLU 9 HA -0.03 0.24 0.99 -0.75 4.29 4.74 2gsiY1 GLU 9 HB2 -0.07 0.05 0.02 -0.04 2.09 2.05 2gsiY1 GLU 9 HB3 -0.04 0.08 0.05 -0.04 1.99 2.04 2gsiY1 GLU 9 HG2 -0.04 0.02 0.10 -0.04 2.34 2.39 2gsiY1 GLU 9 HG3 -0.07 -0.24 0.13 -0.04 2.34 2.13 2gsiY1 LYS 10 H -0.03 0.31 0.20 -0.55 8.42 8.34 2gsiY1 LYS 10 HA -0.05 0.14 0.68 -0.75 4.32 4.33 2gsiY1 LYS 10 HB2 0.01 0.02 0.00 -0.04 1.87 1.86 2gsiY1 LYS 10 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.74 2gsiY1 LYS 10 HG2 0.01 0.02 0.00 -0.04 1.46 1.46 2gsiY1 LYS 10 HG3 -0.00 0.01 -0.41 -0.04 1.46 1.02 2gsiY1 LYS 10 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 2gsiY1 LYS 10 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2gsiY1 LYS 10 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2gsiY1 LYS 10 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2gsiY1 TYR 11 H 0.09 0.15 0.04 -0.55 8.29 8.02 2gsiY1 TYR 11 HA -0.01 0.10 0.08 -0.75 4.56 3.97 2gsiY1 TYR 11 HB2 0.00 -0.01 0.11 -0.04 3.06 3.12 2gsiY1 TYR 11 HB3 -0.00 0.04 0.08 -0.04 2.98 3.05 2gsiY1 TYR 11 HD2 -0.00 0.00 0.04 -0.04 7.15 7.15 2gsiY1 TYR 11 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84