============================================================================= 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 4 0.900 46.929 108.990 17.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nakP1 LYS 312 HA -0.03 -0.04 0.21 -0.75 4.32 3.70 1nakP1 LYS 312 HB2 -0.03 0.03 0.10 -0.04 1.87 1.93 1nakP1 LYS 312 HB3 -0.03 -0.13 0.20 -0.04 1.79 1.78 1nakP1 LYS 312 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 1nakP1 LYS 312 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 1nakP1 LYS 312 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1nakP1 LYS 312 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1nakP1 LYS 312 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1nakP1 LYS 312 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1nakP1 ARG 313 H -0.06 0.11 0.07 -0.55 8.46 8.02 1nakP1 ARG 313 HA -0.13 -0.08 0.09 -0.75 4.34 3.46 1nakP1 ARG 313 HB2 -0.11 0.05 0.17 -0.04 1.90 1.97 1nakP1 ARG 313 HB3 -0.22 -0.02 -0.07 -0.04 1.80 1.45 1nakP1 ARG 313 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.54 1nakP1 ARG 313 HG3 -0.03 0.04 0.08 -0.04 1.67 1.73 1nakP1 ARG 313 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1nakP1 ARG 313 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1nakP1 ILE 314 H -0.13 0.13 0.09 -0.55 8.25 7.79 1nakP1 ILE 314 HA -0.19 0.14 0.17 -0.75 4.18 3.54 1nakP1 ILE 314 HB -0.05 0.03 0.08 -0.04 1.89 1.91 1nakP1 ILE 314 HG12 -0.03 -0.10 -0.05 -0.04 1.49 1.26 1nakP1 ILE 314 HG13 -0.01 0.00 -0.50 -0.04 1.21 0.65 1nakP1 ILE 314 HG23 -0.06 0.02 0.10 -0.04 0.93 0.94 1nakP1 ILE 314 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 1nakP1 HIS 315 H -0.11 -0.02 -0.11 -0.55 8.41 7.63 1nakP1 HIS 315 HA 0.00 -0.09 0.36 -0.75 4.63 4.14 1nakP1 HIS 315 HB2 0.00 0.25 0.09 -0.04 3.26 3.56 1nakP1 HIS 315 HB3 0.00 0.00 0.16 -0.04 3.20 3.32 1nakP1 HIS 315 HD2 0.00 -0.08 -0.02 -0.04 6.97 6.83 1nakP1 HIS 315 HE1 0.00 -0.06 0.02 -0.04 7.75 7.66 1nakP1 ILE 316 H 0.05 -0.16 0.11 -0.55 8.25 7.71 1nakP1 ILE 316 HA 0.04 0.26 0.80 -0.75 4.18 4.52 1nakP1 ILE 316 HB 0.02 0.01 0.10 -0.04 1.89 1.98 1nakP1 ILE 316 HG12 0.01 -0.12 -0.10 -0.04 1.49 1.24 1nakP1 ILE 316 HG13 0.01 0.01 -0.36 -0.04 1.21 0.82 1nakP1 ILE 316 HG23 0.02 0.01 -0.30 -0.04 0.93 0.62 1nakP1 ILE 316 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 1nakP1 GLY 319 H 0.05 -0.19 0.09 -0.55 8.43 7.83 1nakP1 GLY 319 HA2 0.02 0.18 0.45 -0.51 4.01 4.14 1nakP1 GLY 319 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 1nakP1 PRO 320 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1nakP1 PRO 320 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 1nakP1 PRO 320 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1nakP1 PRO 320 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 1nakP1 PRO 320 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1nakP1 PRO 320 HD2 0.01 0.08 0.15 -0.04 3.68 3.87 1nakP1 PRO 320 HD3 0.01 0.13 0.22 -0.04 3.65 3.97 1nakP1 GLY 321 H 0.02 0.04 -0.52 -0.55 8.43 7.42 1nakP1 GLY 321 HA2 0.00 0.18 0.86 -0.51 4.01 4.54 1nakP1 GLY 321 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 1nakP1 ARG 322 H 0.00 0.25 -0.30 -0.55 8.46 7.87 1nakP1 ARG 322 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1nakP1 ARG 322 HB2 0.00 0.14 -0.03 -0.04 1.90 1.97 1nakP1 ARG 322 HB3 -0.01 -0.03 -0.09 -0.04 1.80 1.63 1nakP1 ARG 322 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 1nakP1 ARG 322 HG3 0.02 -0.07 -0.13 -0.04 1.67 1.45 1nakP1 ARG 322 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1nakP1 ARG 322 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1nakP1 ALA 323 H -0.01 0.03 -0.30 -0.55 8.40 7.56 1nakP1 ALA 323 HA -0.04 0.30 0.77 -0.75 4.34 4.62 1nakP1 ALA 323 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35