============================================================================= 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 -4.417 -2.172 4.463 -99.200 -91.000 TRP 4 1.040 -0.730 -2.142 4.942 -99.200 -91.000 TRP6 4 1.020 0.781 -1.468 6.667 -99.200 -91.000 HIS 7 0.900 -5.730 1.840 2.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A2 ILE 1 H -0.23 0.00 0.05 -0.55 8.25 7.52 1cb3A2 ILE 1 HA -0.53 -0.02 0.20 -0.75 4.18 3.07 1cb3A2 ILE 1 HB -0.31 0.03 0.09 -0.04 1.89 1.65 1cb3A2 ILE 1 HG12 -2.48 -0.02 0.01 -0.04 1.49 -1.04 1cb3A2 ILE 1 HG13 -0.92 0.05 0.03 -0.04 1.21 0.33 1cb3A2 ILE 1 HG23 -0.17 -0.02 -0.23 -0.04 0.93 0.47 1cb3A2 ILE 1 HD13 -0.52 0.01 -0.02 -0.04 0.88 0.31 1cb3A2 ASP 2 H -0.09 0.14 0.02 -0.55 8.40 7.93 1cb3A2 ASP 2 HA 0.03 0.05 0.38 -0.75 4.63 4.33 1cb3A2 ASP 2 HB2 0.08 -0.01 -0.22 -0.04 2.71 2.52 1cb3A2 ASP 2 HB3 0.22 0.12 0.24 -0.04 2.70 3.23 1cb3A2 TYR 3 H 0.28 0.78 0.44 -0.55 8.29 9.24 1cb3A2 TYR 3 HA 0.04 0.10 0.49 -0.75 4.56 4.44 1cb3A2 TYR 3 HB2 -0.87 0.03 0.00 -0.04 3.06 2.19 1cb3A2 TYR 3 HB3 -0.11 0.03 0.13 -0.04 2.98 2.99 1cb3A2 TYR 3 HD2 -0.81 0.08 0.02 -0.04 7.15 6.39 1cb3A2 TYR 3 HE2 -0.26 0.04 0.05 -0.04 6.85 6.63 1cb3A2 TRP 4 H -1.67 0.22 -0.13 -0.55 7.97 5.84 1cb3A2 TRP 4 HA -0.36 0.11 0.21 -0.75 4.62 3.83 1cb3A2 TRP 4 HB2 -0.39 -0.14 -0.15 -0.04 3.23 2.51 1cb3A2 TRP 4 HB3 -0.23 0.06 -0.12 -0.04 3.23 2.91 1cb3A2 TRP 4 HD1 -1.89 0.07 0.08 -0.04 7.22 5.44 1cb3A2 TRP 4 HE1 0.02 0.05 0.05 -0.04 10.20 10.29 1cb3A2 TRP 4 HE3 -0.09 -0.01 -0.05 -0.04 7.59 7.40 1cb3A2 TRP 4 HZ2 0.04 0.02 0.01 -0.04 7.44 7.47 1cb3A2 TRP 4 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 1cb3A2 TRP 4 HH2 0.01 0.02 0.00 -0.04 7.19 7.18 1cb3A2 LEU 5 H 0.08 0.03 -0.63 -0.55 8.37 7.30 1cb3A2 LEU 5 HA 0.10 -0.03 0.32 -0.75 4.35 3.98 1cb3A2 LEU 5 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 1cb3A2 LEU 5 HB3 0.09 0.20 0.05 -0.04 1.64 1.94 1cb3A2 LEU 5 HG 0.09 0.06 -0.36 -0.04 1.64 1.40 1cb3A2 LEU 5 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1cb3A2 LEU 5 HD23 0.05 0.00 0.00 -0.04 0.89 0.91 1cb3A2 ALA 6 H 0.31 0.64 -0.07 -0.55 8.40 8.74 1cb3A2 ALA 6 HA 0.08 0.07 0.62 -0.75 4.34 4.35 1cb3A2 ALA 6 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 1cb3A2 HIS 7 H 0.35 0.85 -0.46 -0.55 8.41 8.60 1cb3A2 HIS 7 HA 0.01 0.20 0.81 -0.75 4.63 4.89 1cb3A2 HIS 7 HB2 -0.05 -0.09 -0.02 -0.04 3.26 3.07 1cb3A2 HIS 7 HB3 -0.02 -0.00 0.10 -0.04 3.20 3.23 1cb3A2 HIS 7 HD2 0.02 0.01 -0.07 -0.04 6.97 6.88 1cb3A2 HIS 7 HE1 0.15 0.01 -0.06 -0.04 7.75 7.80 1cb3A2 LYS 8 H 0.09 0.15 -0.23 -0.55 8.42 7.88 1cb3A2 LYS 8 HA 0.04 0.23 0.80 -0.75 4.32 4.64 1cb3A2 LYS 8 HB2 0.08 0.04 0.12 -0.04 1.87 2.07 1cb3A2 LYS 8 HB3 0.08 -0.12 0.18 -0.04 1.79 1.90 1cb3A2 LYS 8 HG2 0.13 0.04 -0.45 -0.04 1.46 1.14 1cb3A2 LYS 8 HG3 0.15 -0.00 -0.29 -0.04 1.46 1.28 1cb3A2 LYS 8 HD2 0.20 0.05 -0.04 -0.04 1.69 1.86 1cb3A2 LYS 8 HD3 0.42 -0.09 -0.14 -0.04 1.68 1.84 1cb3A2 LYS 8 HE2 0.14 -0.02 -0.04 -0.04 2.99 3.04 1cb3A2 LYS 8 HE3 0.10 -0.00 0.00 -0.04 2.99 3.05 1cb3A2 ALA 9 H 0.04 0.16 0.12 -0.55 8.40 8.17 1cb3A2 ALA 9 HA 0.02 0.09 0.30 -0.75 4.34 3.99 1cb3A2 ALA 9 HB3 0.02 0.01 0.08 -0.04 1.41 1.49 1cb3A2 LEU 10 H 0.03 -0.06 -0.77 -0.55 8.37 7.02 1cb3A2 LEU 10 HA 0.01 0.01 0.31 -0.75 4.35 3.93 1cb3A2 LEU 10 HB2 0.03 -0.04 0.05 -0.04 1.64 1.65 1cb3A2 LEU 10 HB3 0.01 0.09 -0.12 -0.04 1.64 1.58 1cb3A2 LEU 10 HG 0.02 0.00 0.03 -0.04 1.64 1.64 1cb3A2 LEU 10 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1cb3A2 LEU 10 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1cb3A2 ALA 11 H 0.00 0.75 -0.42 -0.55 8.40 8.19 1cb3A2 ALA 11 HA -0.02 0.14 0.54 -0.75 4.34 4.25 1cb3A2 ALA 11 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31