============================================================================= 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 2 0.900 15.700 3.455 28.765 -99.200 -91.000 PHE 5 1.000 10.460 4.534 26.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kl3E1 SER 3 HA 0.10 -0.04 0.14 -0.75 4.49 3.93 1kl3E1 SER 3 HB2 0.04 -0.00 -0.05 -0.04 3.95 3.90 1kl3E1 SER 3 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 1kl3E1 HIS 4 H 0.29 0.09 0.05 -0.55 8.41 8.29 1kl3E1 HIS 4 HA 0.03 0.24 0.87 -0.75 4.63 5.01 1kl3E1 HIS 4 HB2 0.13 0.07 0.05 -0.04 3.26 3.46 1kl3E1 HIS 4 HB3 0.24 -0.06 0.08 -0.04 3.20 3.42 1kl3E1 HIS 4 HD2 0.03 0.04 0.02 -0.04 6.97 7.01 1kl3E1 HIS 4 HE1 -0.13 0.03 0.03 -0.04 7.75 7.64 1kl3E1 PRO 5 HA -0.06 0.07 0.31 -0.51 4.44 4.25 1kl3E1 PRO 5 HB2 -0.13 0.04 -0.00 -0.04 2.28 2.14 1kl3E1 PRO 5 HB3 -0.11 0.04 0.10 -0.04 2.02 2.01 1kl3E1 PRO 5 HG2 -0.36 0.03 0.10 -0.04 2.03 1.75 1kl3E1 PRO 5 HG3 -0.22 0.07 0.10 -0.04 2.03 1.95 1kl3E1 PRO 5 HD2 -1.70 0.05 0.22 -0.04 3.68 2.21 1kl3E1 PRO 5 HD3 -0.39 0.26 0.26 -0.04 3.65 3.74 1kl3E1 GLN 6 H 0.39 0.08 -0.26 -0.55 8.47 8.13 1kl3E1 GLN 6 HA -0.18 0.05 0.17 -0.75 4.36 3.65 1kl3E1 GLN 6 HB2 -0.31 -0.04 0.09 -0.04 2.15 1.84 1kl3E1 GLN 6 HB3 -1.68 0.01 -0.01 -0.04 2.02 0.30 1kl3E1 GLN 6 HG2 -0.63 0.04 -0.04 -0.04 2.40 1.74 1kl3E1 GLN 6 HG3 -0.26 -0.00 0.07 -0.04 2.39 2.16 1kl3E1 GLN 6 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1kl3E1 GLN 6 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 1kl3E1 PHE 7 H -0.07 0.36 -0.54 -0.55 8.34 7.53 1kl3E1 PHE 7 HA 0.03 0.24 0.84 -0.75 4.62 4.97 1kl3E1 PHE 7 HB2 0.05 0.00 0.01 -0.04 3.15 3.17 1kl3E1 PHE 7 HB3 0.02 -0.01 0.14 -0.04 3.06 3.17 1kl3E1 PHE 7 HD2 0.03 0.04 -0.07 -0.04 7.28 7.24 1kl3E1 PHE 7 HE2 -0.09 0.00 -0.04 -0.04 7.38 7.21 1kl3E1 PHE 7 HZ -0.08 -0.00 -0.03 -0.04 7.32 7.16 1kl3E1 GLU 8 H 0.04 0.39 -0.22 -0.55 8.60 8.26 1kl3E1 GLU 8 HA 0.08 0.10 0.14 -0.75 4.29 3.86 1kl3E1 GLU 8 HB2 0.03 -0.02 -0.03 -0.04 2.09 2.03 1kl3E1 GLU 8 HB3 0.03 0.04 -0.08 -0.04 1.99 1.94 1kl3E1 GLU 8 HG2 -0.00 0.14 0.06 -0.04 2.34 2.50 1kl3E1 GLU 8 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29