============================================================================= 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 2.305 0.313 -1.515 -99.200 -91.000 PHE 4 1.000 1.702 4.414 2.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kl3G1 HIS 4 HA 0.05 0.02 0.20 -0.75 4.63 4.14 1kl3G1 HIS 4 HB2 0.12 0.04 0.05 -0.04 3.26 3.43 1kl3G1 HIS 4 HB3 0.28 -0.05 0.00 -0.04 3.20 3.39 1kl3G1 HIS 4 HD2 0.05 0.03 0.03 -0.04 6.97 7.03 1kl3G1 HIS 4 HE1 -0.08 0.05 0.01 -0.04 7.75 7.69 1kl3G1 PRO 5 HA -0.05 0.07 0.36 -0.51 4.44 4.31 1kl3G1 PRO 5 HB2 -0.13 0.04 -0.09 -0.04 2.28 2.07 1kl3G1 PRO 5 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 1kl3G1 PRO 5 HG2 -0.35 0.04 0.07 -0.04 2.03 1.75 1kl3G1 PRO 5 HG3 -0.20 0.05 0.08 -0.04 2.03 1.92 1kl3G1 PRO 5 HD2 -1.61 0.08 0.17 -0.04 3.68 2.28 1kl3G1 PRO 5 HD3 -0.35 0.15 0.16 -0.04 3.65 3.57 1kl3G1 GLN 6 H 0.41 0.08 -0.27 -0.55 8.47 8.15 1kl3G1 GLN 6 HA -0.20 0.06 0.42 -0.75 4.36 3.89 1kl3G1 GLN 6 HB2 -0.19 -0.04 0.07 -0.04 2.15 1.95 1kl3G1 GLN 6 HB3 -1.18 0.02 -0.02 -0.04 2.02 0.79 1kl3G1 GLN 6 HG2 -1.13 0.04 -0.08 -0.04 2.40 1.19 1kl3G1 GLN 6 HG3 -0.35 -0.00 0.09 -0.04 2.39 2.08 1kl3G1 GLN 6 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1kl3G1 GLN 6 HE22 -0.09 0.01 -0.01 -0.04 7.69 7.56 1kl3G1 PHE 7 H 0.08 0.41 -0.40 -0.55 8.34 7.87 1kl3G1 PHE 7 HA 0.03 0.17 0.75 -0.75 4.62 4.82 1kl3G1 PHE 7 HB2 0.06 0.11 -0.00 -0.04 3.15 3.27 1kl3G1 PHE 7 HB3 0.02 -0.04 0.10 -0.04 3.06 3.11 1kl3G1 PHE 7 HD2 -0.00 0.05 -0.06 -0.04 7.28 7.23 1kl3G1 PHE 7 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.19 1kl3G1 PHE 7 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 1kl3G1 GLU 8 H 0.05 0.27 -0.17 -0.55 8.60 8.20 1kl3G1 GLU 8 HA 0.08 0.07 0.42 -0.75 4.29 4.10 1kl3G1 GLU 8 HB2 0.03 -0.12 0.05 -0.04 2.09 2.01 1kl3G1 GLU 8 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 1kl3G1 GLU 8 HG2 0.00 0.23 0.08 -0.04 2.34 2.61 1kl3G1 GLU 8 HG3 0.01 -0.05 -0.26 -0.04 2.34 2.00 1kl3G1 LYS 9 H 0.04 0.08 0.06 -0.55 8.42 8.04 1kl3G1 LYS 9 HA 0.03 0.27 0.68 -0.75 4.32 4.55 1kl3G1 LYS 9 HB2 0.02 -0.03 0.08 -0.04 1.87 1.91 1kl3G1 LYS 9 HB3 0.02 0.00 0.05 -0.04 1.79 1.83 1kl3G1 LYS 9 HG2 0.05 0.01 -0.12 -0.04 1.46 1.36 1kl3G1 LYS 9 HG3 0.03 -0.03 0.00 -0.04 1.46 1.42 1kl3G1 LYS 9 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.59 1kl3G1 LYS 9 HD3 0.05 0.11 -0.18 -0.04 1.68 1.63 1kl3G1 LYS 9 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1kl3G1 LYS 9 HE3 0.05 0.08 -0.01 -0.04 2.99 3.07