============================================================================= 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. TRP 5 1.040 8.347 15.916 10.655 -99.200 -91.000 TRP6 5 1.020 8.611 14.854 8.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iqqB1 THR 3 HA -0.04 -0.09 0.21 -0.75 4.39 3.71 3iqqB1 THR 3 HB -0.03 -0.01 0.04 -0.04 4.32 4.28 3iqqB1 THR 3 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.15 3iqqB1 LYS 4 H -0.05 0.07 0.09 -0.55 8.42 7.97 3iqqB1 LYS 4 HA -0.13 0.04 0.41 -0.75 4.32 3.89 3iqqB1 LYS 4 HB2 -0.06 0.01 0.17 -0.04 1.87 1.95 3iqqB1 LYS 4 HB3 -0.11 -0.08 0.03 -0.04 1.79 1.59 3iqqB1 LYS 4 HG2 -0.09 0.06 -0.00 -0.04 1.46 1.39 3iqqB1 LYS 4 HG3 -0.05 0.02 0.06 -0.04 1.46 1.45 3iqqB1 LYS 4 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 3iqqB1 LYS 4 HD3 -0.13 -0.05 0.03 -0.04 1.68 1.49 3iqqB1 LYS 4 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 3iqqB1 LYS 4 HE3 -0.06 0.04 -0.00 -0.04 2.99 2.93 3iqqB1 ILE 5 H -0.21 0.07 0.22 -0.55 8.25 7.78 3iqqB1 ILE 5 HA -0.08 0.13 0.23 -0.75 4.18 3.71 3iqqB1 ILE 5 HB -0.14 0.15 0.18 -0.04 1.89 2.04 3iqqB1 ILE 5 HG12 -0.07 -0.02 0.08 -0.04 1.49 1.44 3iqqB1 ILE 5 HG13 -0.07 0.07 -0.02 -0.04 1.21 1.16 3iqqB1 ILE 5 HG23 -0.20 -0.03 -0.04 -0.04 0.93 0.62 3iqqB1 ILE 5 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.79 3iqqB1 ASP 6 H -0.13 0.15 -0.15 -0.55 8.40 7.73 3iqqB1 ASP 6 HA -0.38 0.11 -0.15 -0.75 4.63 3.46 3iqqB1 ASP 6 HB2 -0.30 -0.12 0.04 -0.04 2.71 2.29 3iqqB1 ASP 6 HB3 -0.18 0.02 0.07 -0.04 2.70 2.57 3iqqB1 TRP 7 H 0.19 0.11 0.21 -0.55 7.97 7.93 3iqqB1 TRP 7 HA 0.00 0.08 0.19 -0.75 4.62 4.13 3iqqB1 TRP 7 HB2 0.00 0.00 0.14 -0.04 3.23 3.33 3iqqB1 TRP 7 HB3 0.00 0.12 -0.05 -0.04 3.23 3.26 3iqqB1 TRP 7 HD1 0.00 0.01 0.04 -0.04 7.22 7.23 3iqqB1 TRP 7 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 3iqqB1 TRP 7 HE3 0.00 -0.08 0.09 -0.04 7.59 7.55 3iqqB1 TRP 7 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 3iqqB1 TRP 7 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 3iqqB1 TRP 7 HH2 0.00 0.02 -0.00 -0.04 7.19 7.16 3iqqB1 ASN 8 H 0.16 0.07 0.47 -0.55 8.53 8.69 3iqqB1 ASN 8 HA 0.12 0.10 0.49 -0.75 4.76 4.71 3iqqB1 ASN 8 HB2 0.06 0.08 0.04 -0.04 2.88 3.02 3iqqB1 ASN 8 HB3 0.06 0.03 0.14 -0.04 2.79 2.98 3iqqB1 ASN 8 HD21 0.07 0.00 0.02 -0.04 7.03 7.08 3iqqB1 ASN 8 HD22 0.05 0.05 0.03 -0.04 7.74 7.83 3iqqB1 LYS 9 H 0.11 -0.05 -0.81 -0.55 8.42 7.12 3iqqB1 LYS 9 HA 0.04 0.10 0.09 -0.75 4.32 3.80 3iqqB1 LYS 9 HB2 0.02 0.18 0.13 -0.04 1.87 2.16 3iqqB1 LYS 9 HB3 0.00 0.09 0.09 -0.04 1.79 1.93 3iqqB1 LYS 9 HG2 0.00 -0.03 -0.11 -0.04 1.46 1.28 3iqqB1 LYS 9 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 3iqqB1 LYS 9 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 3iqqB1 LYS 9 HD3 -0.03 0.22 -0.06 -0.04 1.68 1.76 3iqqB1 LYS 9 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3iqqB1 LYS 9 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3iqqB1 ILE 10 H 0.04 0.06 0.06 -0.55 8.25 7.87 3iqqB1 ILE 10 HA 0.10 0.04 0.20 -0.75 4.18 3.77 3iqqB1 ILE 10 HB 0.16 -0.33 -0.27 -0.04 1.89 1.41 3iqqB1 ILE 10 HG12 -0.00 0.02 0.03 -0.04 1.49 1.50 3iqqB1 ILE 10 HG13 -0.09 0.02 -0.06 -0.04 1.21 1.03 3iqqB1 ILE 10 HG23 0.34 0.01 -0.02 -0.04 0.93 1.22 3iqqB1 ILE 10 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 3iqqB1 LEU 11 H 0.26 0.82 0.05 -0.55 8.37 8.95 3iqqB1 LEU 11 HA 0.09 0.01 0.14 -0.75 4.35 3.84