============================================================================= 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 1 0.900 7.843 -14.228 22.495 -99.200 -91.000 PHE 4 1.000 13.214 -14.048 19.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kl5H1 HIS 4 HA 0.05 0.02 0.21 -0.75 4.63 4.15 1kl5H1 HIS 4 HB2 0.10 0.04 0.04 -0.04 3.26 3.40 1kl5H1 HIS 4 HB3 0.26 -0.03 -0.01 -0.04 3.20 3.37 1kl5H1 HIS 4 HD2 0.05 0.03 0.02 -0.04 6.97 7.03 1kl5H1 HIS 4 HE1 -0.07 0.06 0.02 -0.04 7.75 7.71 1kl5H1 PRO 5 HA -0.06 0.06 0.41 -0.51 4.44 4.34 1kl5H1 PRO 5 HB2 -0.20 0.03 0.06 -0.04 2.28 2.13 1kl5H1 PRO 5 HB3 -0.12 0.04 0.11 -0.04 2.02 2.01 1kl5H1 PRO 5 HG2 -0.37 0.04 0.09 -0.04 2.03 1.75 1kl5H1 PRO 5 HG3 -0.19 0.06 0.09 -0.04 2.03 1.95 1kl5H1 PRO 5 HD2 -1.49 0.08 0.16 -0.04 3.68 2.39 1kl5H1 PRO 5 HD3 -0.28 0.16 0.16 -0.04 3.65 3.66 1kl5H1 GLN 6 H 0.23 0.09 -0.21 -0.55 8.47 8.04 1kl5H1 GLN 6 HA -0.20 0.03 0.23 -0.75 4.36 3.67 1kl5H1 GLN 6 HB2 -0.05 -0.04 0.08 -0.04 2.15 2.09 1kl5H1 GLN 6 HB3 -0.87 0.01 -0.04 -0.04 2.02 1.09 1kl5H1 GLN 6 HG2 -1.14 0.04 -0.07 -0.04 2.40 1.20 1kl5H1 GLN 6 HG3 -0.33 -0.01 0.07 -0.04 2.39 2.08 1kl5H1 GLN 6 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1kl5H1 GLN 6 HE22 -0.12 0.01 -0.02 -0.04 7.69 7.53 1kl5H1 PHE 7 H 0.09 0.31 -0.53 -0.55 8.34 7.66 1kl5H1 PHE 7 HA 0.04 0.22 0.94 -0.75 4.62 5.06 1kl5H1 PHE 7 HB2 0.05 0.07 -0.01 -0.04 3.15 3.23 1kl5H1 PHE 7 HB3 0.03 -0.04 0.13 -0.04 3.06 3.13 1kl5H1 PHE 7 HD2 0.02 0.05 -0.06 -0.04 7.28 7.25 1kl5H1 PHE 7 HE2 -0.09 -0.02 -0.06 -0.04 7.38 7.18 1kl5H1 PHE 7 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.16 1kl5H1 GLU 8 H 0.05 0.38 -0.01 -0.55 8.60 8.47 1kl5H1 GLU 8 HA 0.08 0.01 0.41 -0.75 4.29 4.03 1kl5H1 GLU 8 HB2 0.02 -0.06 0.03 -0.04 2.09 2.04 1kl5H1 GLU 8 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1kl5H1 GLU 8 HG2 0.00 0.12 0.13 -0.04 2.34 2.55 1kl5H1 GLU 8 HG3 0.01 -0.08 -0.13 -0.04 2.34 2.09 1kl5H1 LYS 9 H 0.05 0.12 0.11 -0.55 8.42 8.14 1kl5H1 LYS 9 HA 0.04 0.15 0.29 -0.75 4.32 4.04 1kl5H1 LYS 9 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 1kl5H1 LYS 9 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 1kl5H1 LYS 9 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1kl5H1 LYS 9 HG3 0.03 0.04 0.05 -0.04 1.46 1.53 1kl5H1 LYS 9 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1kl5H1 LYS 9 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1kl5H1 LYS 9 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1kl5H1 LYS 9 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96