============================================================================= 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 8.046 -14.143 22.596 -99.200 -91.000 PHE 4 1.000 13.262 -13.833 19.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kl3H1 HIS 4 HA 0.05 0.02 0.22 -0.75 4.63 4.16 1kl3H1 HIS 4 HB2 0.10 0.03 0.04 -0.04 3.26 3.40 1kl3H1 HIS 4 HB3 0.25 -0.02 0.01 -0.04 3.20 3.40 1kl3H1 HIS 4 HD2 0.05 0.03 0.02 -0.04 6.97 7.03 1kl3H1 HIS 4 HE1 -0.09 0.06 0.02 -0.04 7.75 7.69 1kl3H1 PRO 5 HA -0.07 0.06 0.39 -0.51 4.44 4.31 1kl3H1 PRO 5 HB2 -0.21 0.04 0.05 -0.04 2.28 2.12 1kl3H1 PRO 5 HB3 -0.13 0.04 0.11 -0.04 2.02 2.00 1kl3H1 PRO 5 HG2 -0.36 0.04 0.09 -0.04 2.03 1.75 1kl3H1 PRO 5 HG3 -0.19 0.05 0.09 -0.04 2.03 1.94 1kl3H1 PRO 5 HD2 -1.49 0.09 0.16 -0.04 3.68 2.40 1kl3H1 PRO 5 HD3 -0.28 0.17 0.17 -0.04 3.65 3.67 1kl3H1 GLN 6 H 0.16 0.08 -0.24 -0.55 8.47 7.93 1kl3H1 GLN 6 HA -0.21 0.05 0.23 -0.75 4.36 3.67 1kl3H1 GLN 6 HB2 -0.05 -0.04 0.08 -0.04 2.15 2.09 1kl3H1 GLN 6 HB3 -0.83 -0.00 -0.00 -0.04 2.02 1.14 1kl3H1 GLN 6 HG2 -1.20 0.05 -0.11 -0.04 2.40 1.10 1kl3H1 GLN 6 HG3 -0.34 -0.01 0.06 -0.04 2.39 2.07 1kl3H1 GLN 6 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 1kl3H1 GLN 6 HE22 -0.08 0.02 -0.02 -0.04 7.69 7.56 1kl3H1 PHE 7 H 0.04 0.29 -0.39 -0.55 8.34 7.73 1kl3H1 PHE 7 HA 0.04 0.20 0.89 -0.75 4.62 5.00 1kl3H1 PHE 7 HB2 0.06 0.08 0.01 -0.04 3.15 3.26 1kl3H1 PHE 7 HB3 0.03 -0.04 0.13 -0.04 3.06 3.13 1kl3H1 PHE 7 HD2 0.03 0.06 -0.05 -0.04 7.28 7.28 1kl3H1 PHE 7 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.18 1kl3H1 PHE 7 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.17 1kl3H1 GLU 8 H 0.03 0.36 -0.13 -0.55 8.60 8.32 1kl3H1 GLU 8 HA 0.07 -0.00 0.54 -0.75 4.29 4.14 1kl3H1 GLU 8 HB2 0.02 -0.11 0.05 -0.04 2.09 2.01 1kl3H1 GLU 8 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 1kl3H1 GLU 8 HG2 -0.02 0.28 0.13 -0.04 2.34 2.69 1kl3H1 GLU 8 HG3 -0.00 -0.02 -0.15 -0.04 2.34 2.12 1kl3H1 LYS 9 H 0.04 0.06 0.08 -0.55 8.42 8.04 1kl3H1 LYS 9 HA 0.03 0.21 0.52 -0.75 4.32 4.33 1kl3H1 LYS 9 HB2 0.04 0.10 -0.01 -0.04 1.87 1.96 1kl3H1 LYS 9 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 1kl3H1 LYS 9 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1kl3H1 LYS 9 HG3 0.02 0.01 0.03 -0.04 1.46 1.49 1kl3H1 LYS 9 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1kl3H1 LYS 9 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1kl3H1 LYS 9 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1kl3H1 LYS 9 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97