============================================================================= 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 6.713 41.426 29.478 -99.200 -91.000 TYR 11 0.840 6.486 48.249 31.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gsiX1 THR 1 HA -0.08 -0.06 0.16 -0.75 4.39 3.66 2gsiX1 THR 1 HB -0.04 -0.02 0.05 -0.04 4.32 4.27 2gsiX1 THR 1 HG23 -0.09 -0.01 -0.08 -0.04 1.22 1.01 2gsiX1 LYS 2 H -0.13 0.12 0.11 -0.55 8.42 7.97 2gsiX1 LYS 2 HA -0.15 0.15 0.85 -0.75 4.32 4.42 2gsiX1 LYS 2 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 2gsiX1 LYS 2 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 2gsiX1 LYS 2 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 2gsiX1 LYS 2 HG3 -0.05 0.07 -0.20 -0.04 1.46 1.24 2gsiX1 LYS 2 HD2 -0.05 -0.09 0.07 -0.04 1.69 1.58 2gsiX1 LYS 2 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2gsiX1 LYS 2 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2gsiX1 LYS 2 HE3 -0.03 0.05 -0.07 -0.04 2.99 2.90 2gsiX1 HIS 3 H -0.01 0.11 0.11 -0.55 8.41 8.07 2gsiX1 HIS 3 HA 0.05 0.20 0.82 -0.75 4.63 4.96 2gsiX1 HIS 3 HB2 -0.01 -0.03 0.01 -0.04 3.26 3.19 2gsiX1 HIS 3 HB3 -0.05 0.10 0.15 -0.04 3.20 3.37 2gsiX1 HIS 3 HD2 0.01 -0.00 -0.08 -0.04 6.97 6.86 2gsiX1 HIS 3 HE1 0.06 -0.02 -0.09 -0.04 7.75 7.65 2gsiX1 PRO 4 HA -0.09 0.14 0.61 -0.51 4.44 4.60 2gsiX1 PRO 4 HB2 -0.16 0.16 -0.34 -0.04 2.28 1.89 2gsiX1 PRO 4 HB3 -0.28 0.01 -0.23 -0.04 2.02 1.48 2gsiX1 PRO 4 HG2 -0.29 0.07 -0.06 -0.04 2.03 1.71 2gsiX1 PRO 4 HG3 -0.94 -0.01 -0.12 -0.04 2.03 0.92 2gsiX1 PRO 4 HD2 -0.11 0.09 0.18 -0.04 3.68 3.81 2gsiX1 PRO 4 HD3 -0.17 0.15 0.12 -0.04 3.65 3.71 2gsiX1 LYS 5 H -0.04 0.12 0.07 -0.55 8.42 8.00 2gsiX1 LYS 5 HA -0.02 0.10 0.50 -0.75 4.32 4.15 2gsiX1 LYS 5 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 2gsiX1 LYS 5 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.71 2gsiX1 LYS 5 HG2 -0.01 0.09 -0.06 -0.04 1.46 1.43 2gsiX1 LYS 5 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2gsiX1 LYS 5 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2gsiX1 LYS 5 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 2gsiX1 LYS 5 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2gsiX1 LYS 5 HE3 -0.01 0.12 -0.05 -0.04 2.99 3.02 2gsiX1 LYS 6 H -0.03 0.16 0.20 -0.55 8.42 8.20 2gsiX1 LYS 6 HA -0.04 0.03 0.39 -0.75 4.32 3.94 2gsiX1 LYS 6 HB2 -0.03 0.02 0.19 -0.04 1.87 2.02 2gsiX1 LYS 6 HB3 -0.02 0.00 0.16 -0.04 1.79 1.89 2gsiX1 LYS 6 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.36 2gsiX1 LYS 6 HG3 -0.04 0.01 0.06 -0.04 1.46 1.46 2gsiX1 LYS 6 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 2gsiX1 LYS 6 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.62 2gsiX1 LYS 6 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2gsiX1 LYS 6 HE3 -0.03 0.00 0.01 -0.04 2.99 2.94 2gsiX1 GLY 7 H -0.03 0.16 0.25 -0.55 8.43 8.26 2gsiX1 GLY 7 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.78 2gsiX1 GLY 7 HA3 -0.02 0.09 0.34 -0.51 4.01 3.91 2gsiX1 VAL 8 H -0.03 0.51 -0.02 -0.55 8.24 8.15 2gsiX1 VAL 8 HA -0.02 0.20 1.03 -0.75 4.13 4.59 2gsiX1 VAL 8 HB -0.02 -0.08 0.04 -0.04 2.12 2.01 2gsiX1 VAL 8 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.86 2gsiX1 VAL 8 HG23 -0.01 0.05 -0.28 -0.04 0.95 0.67 2gsiX1 GLU 9 H -0.04 0.39 0.21 -0.55 8.60 8.61 2gsiX1 GLU 9 HA -0.04 0.28 0.94 -0.75 4.29 4.72 2gsiX1 GLU 9 HB2 -0.08 -0.18 0.07 -0.04 2.09 1.85 2gsiX1 GLU 9 HB3 -0.06 0.09 0.12 -0.04 1.99 2.11 2gsiX1 GLU 9 HG2 -0.03 0.11 -0.13 -0.04 2.34 2.26 2gsiX1 GLU 9 HG3 -0.03 -0.08 0.08 -0.04 2.34 2.27 2gsiX1 LYS 10 H -0.05 0.31 0.23 -0.55 8.42 8.35 2gsiX1 LYS 10 HA -0.13 0.12 0.63 -0.75 4.32 4.19 2gsiX1 LYS 10 HB2 -0.02 -0.00 -0.03 -0.04 1.87 1.78 2gsiX1 LYS 10 HB3 0.01 0.07 -0.03 -0.04 1.79 1.79 2gsiX1 LYS 10 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 2gsiX1 LYS 10 HG3 -0.03 0.11 -0.22 -0.04 1.46 1.27 2gsiX1 LYS 10 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 2gsiX1 LYS 10 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 2gsiX1 LYS 10 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 2gsiX1 LYS 10 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2gsiX1 TYR 11 H -0.04 0.16 0.03 -0.55 8.29 7.89 2gsiX1 TYR 11 HA 0.01 0.16 0.44 -0.75 4.56 4.42 2gsiX1 TYR 11 HB2 0.01 0.00 0.09 -0.04 3.06 3.12 2gsiX1 TYR 11 HB3 0.01 0.04 0.06 -0.04 2.98 3.06 2gsiX1 TYR 11 HD2 0.02 0.00 -0.00 -0.04 7.15 7.13 2gsiX1 TYR 11 HE2 0.05 0.03 -0.04 -0.04 6.85 6.84