============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 -4.399 -2.198 4.472 -99.200 -91.000 TRP 4 1.040 -0.712 -2.185 4.931 -99.200 -91.000 TRP6 4 1.020 0.811 -1.527 6.652 -99.200 -91.000 HIS 7 0.900 -5.709 1.825 2.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A6 ILE 1 H -0.23 0.00 0.05 -0.55 8.25 7.52 1cb3A6 ILE 1 HA -0.53 -0.02 0.20 -0.75 4.18 3.07 1cb3A6 ILE 1 HB -0.31 0.03 0.08 -0.04 1.89 1.65 1cb3A6 ILE 1 HG12 -2.48 -0.02 0.01 -0.04 1.49 -1.05 1cb3A6 ILE 1 HG13 -0.92 0.05 0.03 -0.04 1.21 0.32 1cb3A6 ILE 1 HG23 -0.17 -0.02 -0.23 -0.04 0.93 0.47 1cb3A6 ILE 1 HD13 -0.52 0.01 -0.02 -0.04 0.88 0.31 1cb3A6 ASP 2 H -0.09 0.14 0.02 -0.55 8.40 7.93 1cb3A6 ASP 2 HA 0.03 0.05 0.38 -0.75 4.63 4.33 1cb3A6 ASP 2 HB2 0.08 -0.02 -0.26 -0.04 2.71 2.47 1cb3A6 ASP 2 HB3 0.21 0.08 0.26 -0.04 2.70 3.22 1cb3A6 TYR 3 H 0.28 0.78 0.44 -0.55 8.29 9.23 1cb3A6 TYR 3 HA 0.04 0.11 0.49 -0.75 4.56 4.44 1cb3A6 TYR 3 HB2 -0.85 0.04 0.00 -0.04 3.06 2.20 1cb3A6 TYR 3 HB3 -0.10 0.02 0.13 -0.04 2.98 2.99 1cb3A6 TYR 3 HD2 -0.82 0.08 0.02 -0.04 7.15 6.39 1cb3A6 TYR 3 HE2 -0.26 0.03 0.04 -0.04 6.85 6.61 1cb3A6 TRP 4 H -1.68 0.21 -0.13 -0.55 7.97 5.82 1cb3A6 TRP 4 HA -0.36 0.09 0.21 -0.75 4.62 3.80 1cb3A6 TRP 4 HB2 -0.40 -0.13 -0.15 -0.04 3.23 2.51 1cb3A6 TRP 4 HB3 -0.23 0.07 -0.11 -0.04 3.23 2.92 1cb3A6 TRP 4 HD1 -1.89 0.08 0.07 -0.04 7.22 5.43 1cb3A6 TRP 4 HE1 0.02 0.05 0.05 -0.04 10.20 10.28 1cb3A6 TRP 4 HE3 -0.09 -0.01 -0.05 -0.04 7.59 7.40 1cb3A6 TRP 4 HZ2 0.04 0.02 0.01 -0.04 7.44 7.47 1cb3A6 TRP 4 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 1cb3A6 TRP 4 HH2 0.01 0.02 -0.00 -0.04 7.19 7.17 1cb3A6 LEU 5 H 0.08 0.01 -0.62 -0.55 8.37 7.30 1cb3A6 LEU 5 HA 0.10 -0.02 0.31 -0.75 4.35 3.98 1cb3A6 LEU 5 HB2 0.05 -0.07 0.05 -0.04 1.64 1.62 1cb3A6 LEU 5 HB3 0.09 0.18 0.05 -0.04 1.64 1.91 1cb3A6 LEU 5 HG 0.09 0.08 -0.38 -0.04 1.64 1.39 1cb3A6 LEU 5 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1cb3A6 LEU 5 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.90 1cb3A6 ALA 6 H 0.31 0.62 -0.07 -0.55 8.40 8.72 1cb3A6 ALA 6 HA 0.08 0.11 0.60 -0.75 4.34 4.38 1cb3A6 ALA 6 HB3 0.12 -0.02 0.08 -0.04 1.41 1.54 1cb3A6 HIS 7 H 0.34 0.80 -0.42 -0.55 8.41 8.59 1cb3A6 HIS 7 HA 0.01 0.18 0.84 -0.75 4.63 4.91 1cb3A6 HIS 7 HB2 -0.05 -0.09 -0.08 -0.04 3.26 3.01 1cb3A6 HIS 7 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.18 1cb3A6 HIS 7 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.87 1cb3A6 HIS 7 HE1 0.15 0.00 -0.06 -0.04 7.75 7.80 1cb3A6 LYS 8 H 0.12 0.27 -0.15 -0.55 8.42 8.10 1cb3A6 LYS 8 HA 0.04 0.12 0.72 -0.75 4.32 4.45 1cb3A6 LYS 8 HB2 0.10 0.15 -0.01 -0.04 1.87 2.07 1cb3A6 LYS 8 HB3 0.10 -0.19 0.14 -0.04 1.79 1.80 1cb3A6 LYS 8 HG2 0.11 -0.02 -0.30 -0.04 1.46 1.21 1cb3A6 LYS 8 HG3 0.24 -0.11 -0.31 -0.04 1.46 1.24 1cb3A6 LYS 8 HD2 0.15 0.02 0.00 -0.04 1.69 1.82 1cb3A6 LYS 8 HD3 0.35 -0.03 -0.08 -0.04 1.68 1.88 1cb3A6 LYS 8 HE2 0.44 -0.01 -0.03 -0.04 2.99 3.36 1cb3A6 LYS 8 HE3 0.33 -0.05 -0.09 -0.04 2.99 3.14 1cb3A6 ALA 9 H 0.05 0.06 0.07 -0.55 8.40 8.04 1cb3A6 ALA 9 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 1cb3A6 ALA 9 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 1cb3A6 LEU 10 H 0.01 0.17 0.17 -0.55 8.37 8.17 1cb3A6 LEU 10 HA 0.01 -0.03 0.51 -0.75 4.35 4.10 1cb3A6 LEU 10 HB2 0.03 0.05 -0.64 -0.04 1.64 1.04 1cb3A6 LEU 10 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 1cb3A6 LEU 10 HG 0.02 -0.06 0.16 -0.04 1.64 1.72 1cb3A6 LEU 10 HD13 0.04 0.02 -0.01 -0.04 0.93 0.93 1cb3A6 LEU 10 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1cb3A6 ALA 11 H 0.00 0.10 0.01 -0.55 8.40 7.97 1cb3A6 ALA 11 HA -0.01 0.20 0.49 -0.75 4.34 4.26 1cb3A6 ALA 11 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44