============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 7 0.900 47.963 13.515 9.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7qC1 ILE 1 HA -0.00 -0.05 0.13 -0.75 4.18 3.51 1p7qC1 ILE 1 HB -0.00 -0.10 0.11 -0.04 1.89 1.86 1p7qC1 ILE 1 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.40 1p7qC1 ILE 1 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.11 1p7qC1 ILE 1 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 1p7qC1 ILE 1 HD13 0.00 0.01 -0.35 -0.04 0.88 0.50 1p7qC1 LEU 2 H -0.00 0.10 0.08 -0.55 8.37 8.00 1p7qC1 LEU 2 HA -0.00 0.16 1.02 -0.75 4.35 4.77 1p7qC1 LEU 2 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.65 1p7qC1 LEU 2 HB3 -0.01 0.15 0.00 -0.04 1.64 1.74 1p7qC1 LEU 2 HG -0.00 -0.03 -0.12 -0.04 1.64 1.44 1p7qC1 LEU 2 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1p7qC1 LEU 2 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 1p7qC1 LYS 3 H -0.00 0.07 0.14 -0.55 8.42 8.07 1p7qC1 LYS 3 HA 0.00 0.06 0.35 -0.75 4.32 3.98 1p7qC1 LYS 3 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1p7qC1 LYS 3 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1p7qC1 LYS 3 HG2 0.00 0.06 -0.21 -0.04 1.46 1.27 1p7qC1 LYS 3 HG3 0.03 0.01 -0.00 -0.04 1.46 1.45 1p7qC1 LYS 3 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.64 1p7qC1 LYS 3 HD3 0.02 -0.07 -0.11 -0.04 1.68 1.47 1p7qC1 LYS 3 HE2 0.06 0.43 0.01 -0.04 2.99 3.46 1p7qC1 LYS 3 HE3 0.12 -0.03 -0.02 -0.04 2.99 3.02 1p7qC1 GLU 4 H -0.00 0.28 0.12 -0.55 8.60 8.44 1p7qC1 GLU 4 HA -0.06 -0.14 0.19 -0.75 4.29 3.53 1p7qC1 GLU 4 HB2 -0.04 -0.08 0.10 -0.04 2.09 2.03 1p7qC1 GLU 4 HB3 -0.02 0.28 -0.11 -0.04 1.99 2.09 1p7qC1 GLU 4 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 1p7qC1 GLU 4 HG3 -0.02 0.00 -0.18 -0.04 2.34 2.10 1p7qC1 PRO 5 HA -0.10 0.06 0.38 -0.51 4.44 4.27 1p7qC1 PRO 5 HB2 -0.22 0.14 0.02 -0.04 2.28 2.18 1p7qC1 PRO 5 HB3 -0.09 0.02 0.09 -0.04 2.02 2.00 1p7qC1 PRO 5 HG2 -0.32 0.01 -0.06 -0.04 2.03 1.63 1p7qC1 PRO 5 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 1p7qC1 PRO 5 HD2 0.02 0.08 0.28 -0.04 3.68 4.02 1p7qC1 PRO 5 HD3 -0.01 0.09 0.24 -0.04 3.65 3.93 1p7qC1 VAL 6 H -0.15 0.15 0.13 -0.55 8.24 7.82 1p7qC1 VAL 6 HA -0.12 0.12 0.66 -0.75 4.13 4.04 1p7qC1 VAL 6 HB -0.05 0.04 0.00 -0.04 2.12 2.08 1p7qC1 VAL 6 HG13 -0.06 -0.01 0.01 -0.04 0.97 0.87 1p7qC1 VAL 6 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 1p7qC1 HIS 7 H 0.07 0.15 0.11 -0.55 8.41 8.19 1p7qC1 HIS 7 HA 0.00 0.19 0.94 -0.75 4.63 5.00 1p7qC1 HIS 7 HB2 0.00 -0.00 -0.04 -0.04 3.26 3.18 1p7qC1 HIS 7 HB3 0.00 0.04 0.05 -0.04 3.20 3.24 1p7qC1 HIS 7 HD2 0.00 -0.01 -0.07 -0.04 6.97 6.84 1p7qC1 HIS 7 HE1 0.00 0.03 -0.04 -0.04 7.75 7.70 1p7qC1 GLY 8 H 0.08 0.13 0.14 -0.55 8.43 8.24 1p7qC1 GLY 8 HA2 0.03 0.08 0.56 -0.51 4.01 4.17 1p7qC1 GLY 8 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 1p7qC1 VAL 9 H 0.02 0.12 0.08 -0.55 8.24 7.91 1p7qC1 VAL 9 HA 0.02 0.10 0.12 -0.75 4.13 3.61 1p7qC1 VAL 9 HB 0.01 0.03 0.06 -0.04 2.12 2.18 1p7qC1 VAL 9 HG13 0.01 0.01 0.07 -0.04 0.97 1.02 1p7qC1 VAL 9 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93