============================================================================= 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 8 0.900 23.568 23.893 31.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u00P1 GLU 98 HA -0.00 -0.10 0.19 -0.75 4.29 3.62 1u00P1 GLU 98 HB2 -0.00 0.01 -0.05 -0.04 2.09 2.01 1u00P1 GLU 98 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.96 1u00P1 GLU 98 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1u00P1 GLU 98 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 1u00P1 LEU 99 H -0.00 0.01 0.08 -0.55 8.37 7.91 1u00P1 LEU 99 HA -0.00 0.10 0.51 -0.75 4.35 4.20 1u00P1 LEU 99 HB2 -0.00 -0.07 0.07 -0.04 1.64 1.59 1u00P1 LEU 99 HB3 -0.01 0.13 0.03 -0.04 1.64 1.76 1u00P1 LEU 99 HG -0.00 -0.07 0.04 -0.04 1.64 1.57 1u00P1 LEU 99 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1u00P1 LEU 99 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1u00P1 PRO 100 HA -0.01 0.10 0.56 -0.51 4.44 4.58 1u00P1 PRO 100 HB2 -0.01 0.05 0.12 -0.04 2.28 2.40 1u00P1 PRO 100 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.08 1u00P1 PRO 100 HG2 -0.01 0.07 -0.01 -0.04 2.03 2.05 1u00P1 PRO 100 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1u00P1 PRO 100 HD2 -0.01 0.02 0.20 -0.04 3.68 3.86 1u00P1 PRO 100 HD3 -0.00 0.17 0.24 -0.04 3.65 4.01 1u00P1 PRO 101 HA -0.01 0.06 0.43 -0.51 4.44 4.40 1u00P1 PRO 101 HB2 -0.02 0.00 -0.14 -0.04 2.28 2.08 1u00P1 PRO 101 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1u00P1 PRO 101 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 1u00P1 PRO 101 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1u00P1 PRO 101 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1u00P1 PRO 101 HD3 -0.01 0.18 0.19 -0.04 3.65 3.96 1u00P1 VAL 102 H -0.02 0.17 0.16 -0.55 8.24 7.99 1u00P1 VAL 102 HA -0.02 0.15 0.78 -0.75 4.13 4.29 1u00P1 VAL 102 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 1u00P1 VAL 102 HG13 -0.02 0.06 -0.03 -0.04 0.97 0.94 1u00P1 VAL 102 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1u00P1 LYS 103 H -0.04 0.12 0.09 -0.55 8.42 8.03 1u00P1 LYS 103 HA -0.10 0.01 0.42 -0.75 4.32 3.89 1u00P1 LYS 103 HB2 -0.05 -0.00 0.18 -0.04 1.87 1.96 1u00P1 LYS 103 HB3 -0.12 0.08 0.16 -0.04 1.79 1.87 1u00P1 LYS 103 HG2 -0.07 0.00 0.06 -0.04 1.46 1.41 1u00P1 LYS 103 HG3 -0.05 0.00 0.03 -0.04 1.46 1.40 1u00P1 LYS 103 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 1u00P1 LYS 103 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 1u00P1 LYS 103 HE2 0.00 -0.03 0.05 -0.04 2.99 2.97 1u00P1 LYS 103 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1u00P1 ILE 104 H -0.20 0.09 0.21 -0.55 8.25 7.79 1u00P1 ILE 104 HA -0.05 0.19 0.73 -0.75 4.18 4.30 1u00P1 ILE 104 HB -0.06 0.03 0.13 -0.04 1.89 1.95 1u00P1 ILE 104 HG12 0.02 -0.02 0.11 -0.04 1.49 1.56 1u00P1 ILE 104 HG13 -0.01 0.03 0.12 -0.04 1.21 1.32 1u00P1 ILE 104 HG23 -0.12 -0.02 -0.11 -0.04 0.93 0.64 1u00P1 ILE 104 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1u00P1 HIS 105 H -0.34 0.10 -0.08 -0.55 8.41 7.55 1u00P1 HIS 105 HA 0.00 0.17 0.38 -0.75 4.63 4.43 1u00P1 HIS 105 HB2 0.00 -0.10 0.14 -0.04 3.26 3.27 1u00P1 HIS 105 HB3 0.00 0.14 -0.05 -0.04 3.20 3.25 1u00P1 HIS 105 HD2 0.00 0.03 -0.10 -0.04 6.97 6.86 1u00P1 HIS 105 HE1 0.00 0.04 -0.07 -0.04 7.75 7.67 1u00P1 CYS 106 H 0.17 0.15 0.02 -0.55 8.50 8.30 1u00P1 CYS 106 HA 0.07 0.10 0.03 -0.75 4.58 4.02 1u00P1 CYS 106 HB2 0.05 0.04 0.07 -0.04 2.97 3.08 1u00P1 CYS 106 HB3 0.05 0.02 0.08 -0.04 2.97 3.07