============================================================================= 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 2.180 0.223 -1.593 -99.200 -91.000 PHE 4 1.000 1.527 4.346 2.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kl5G1 HIS 4 HA 0.04 0.03 0.21 -0.75 4.63 4.16 1kl5G1 HIS 4 HB2 0.11 0.04 0.05 -0.04 3.26 3.42 1kl5G1 HIS 4 HB3 0.26 -0.05 0.02 -0.04 3.20 3.38 1kl5G1 HIS 4 HD2 0.05 0.03 0.03 -0.04 6.97 7.03 1kl5G1 HIS 4 HE1 -0.07 0.05 0.00 -0.04 7.75 7.69 1kl5G1 PRO 5 HA -0.04 0.07 0.41 -0.51 4.44 4.37 1kl5G1 PRO 5 HB2 -0.13 0.04 -0.06 -0.04 2.28 2.09 1kl5G1 PRO 5 HB3 -0.10 0.04 0.10 -0.04 2.02 2.03 1kl5G1 PRO 5 HG2 -0.33 0.04 0.08 -0.04 2.03 1.77 1kl5G1 PRO 5 HG3 -0.18 0.05 0.09 -0.04 2.03 1.94 1kl5G1 PRO 5 HD2 -1.46 0.09 0.17 -0.04 3.68 2.43 1kl5G1 PRO 5 HD3 -0.32 0.15 0.15 -0.04 3.65 3.60 1kl5G1 GLN 6 H 0.48 0.08 -0.29 -0.55 8.47 8.19 1kl5G1 GLN 6 HA -0.19 0.12 0.59 -0.75 4.36 4.12 1kl5G1 GLN 6 HB2 -0.15 -0.03 0.07 -0.04 2.15 1.99 1kl5G1 GLN 6 HB3 -0.83 0.00 -0.01 -0.04 2.02 1.14 1kl5G1 GLN 6 HG2 -1.29 0.04 -0.11 -0.04 2.40 1.00 1kl5G1 GLN 6 HG3 -0.37 0.00 0.09 -0.04 2.39 2.08 1kl5G1 GLN 6 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1kl5G1 GLN 6 HE22 -0.14 0.01 -0.01 -0.04 7.69 7.51 1kl5G1 PHE 7 H 0.09 0.38 -0.31 -0.55 8.34 7.95 1kl5G1 PHE 7 HA 0.03 0.19 0.76 -0.75 4.62 4.85 1kl5G1 PHE 7 HB2 0.05 0.09 0.01 -0.04 3.15 3.26 1kl5G1 PHE 7 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 1kl5G1 PHE 7 HD2 -0.01 0.05 -0.05 -0.04 7.28 7.22 1kl5G1 PHE 7 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.19 1kl5G1 PHE 7 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.17 1kl5G1 GLU 8 H 0.06 0.18 -0.20 -0.55 8.60 8.09 1kl5G1 GLU 8 HA 0.07 -0.00 0.41 -0.75 4.29 4.02 1kl5G1 GLU 8 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1kl5G1 GLU 8 HB3 0.01 0.02 0.04 -0.04 1.99 2.03 1kl5G1 GLU 8 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.18 1kl5G1 GLU 8 HG3 0.03 -0.01 0.00 -0.04 2.34 2.32 1kl5G1 LYS 9 H 0.04 0.09 0.09 -0.55 8.42 8.09 1kl5G1 LYS 9 HA 0.03 0.22 0.58 -0.75 4.32 4.40 1kl5G1 LYS 9 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 1kl5G1 LYS 9 HB3 0.02 -0.00 0.07 -0.04 1.79 1.84 1kl5G1 LYS 9 HG2 0.05 0.10 -0.00 -0.04 1.46 1.57 1kl5G1 LYS 9 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 1kl5G1 LYS 9 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 1kl5G1 LYS 9 HD3 0.05 0.08 -0.10 -0.04 1.68 1.67 1kl5G1 LYS 9 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1kl5G1 LYS 9 HE3 0.04 0.08 -0.00 -0.04 2.99 3.06