============================================================================= 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 -4.242 -2.538 4.491 -99.200 -91.000 TRP 4 1.040 -0.522 -2.498 4.804 -99.200 -91.000 TRP6 4 1.020 1.030 -1.843 6.498 -99.200 -91.000 HIS 7 0.900 -5.802 2.037 2.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A29 ILE 1 H -0.22 0.00 0.05 -0.55 8.25 7.53 1cb3A29 ILE 1 HA -0.56 -0.02 0.21 -0.75 4.18 3.05 1cb3A29 ILE 1 HB -0.30 0.03 0.08 -0.04 1.89 1.67 1cb3A29 ILE 1 HG12 -2.31 -0.03 0.02 -0.04 1.49 -0.87 1cb3A29 ILE 1 HG13 -0.92 0.04 0.03 -0.04 1.21 0.32 1cb3A29 ILE 1 HG23 -0.12 -0.03 -0.23 -0.04 0.93 0.52 1cb3A29 ILE 1 HD13 -0.45 0.02 -0.03 -0.04 0.88 0.38 1cb3A29 ASP 2 H -0.07 0.15 0.03 -0.55 8.40 7.97 1cb3A29 ASP 2 HA 0.04 0.06 0.38 -0.75 4.63 4.36 1cb3A29 ASP 2 HB2 0.15 0.09 -0.62 -0.04 2.71 2.29 1cb3A29 ASP 2 HB3 0.19 0.03 0.13 -0.04 2.70 3.00 1cb3A29 TYR 3 H 0.27 0.70 0.49 -0.55 8.29 9.20 1cb3A29 TYR 3 HA 0.22 0.09 0.50 -0.75 4.56 4.62 1cb3A29 TYR 3 HB2 -0.23 -0.01 0.01 -0.04 3.06 2.79 1cb3A29 TYR 3 HB3 0.04 0.02 0.14 -0.04 2.98 3.14 1cb3A29 TYR 3 HD2 -0.56 0.01 -0.05 -0.04 7.15 6.51 1cb3A29 TYR 3 HE2 -0.41 0.01 0.03 -0.04 6.85 6.44 1cb3A29 TRP 4 H -1.20 0.22 -0.18 -0.55 7.97 6.26 1cb3A29 TRP 4 HA -0.28 0.01 0.22 -0.75 4.62 3.82 1cb3A29 TRP 4 HB2 -0.35 -0.14 -0.14 -0.04 3.23 2.56 1cb3A29 TRP 4 HB3 -0.20 0.08 -0.09 -0.04 3.23 2.98 1cb3A29 TRP 4 HD1 -1.84 0.11 0.10 -0.04 7.22 5.55 1cb3A29 TRP 4 HE1 -0.02 0.04 0.05 -0.04 10.20 10.23 1cb3A29 TRP 4 HE3 -0.08 0.03 -0.01 -0.04 7.59 7.48 1cb3A29 TRP 4 HZ2 0.04 0.01 0.01 -0.04 7.44 7.47 1cb3A29 TRP 4 HZ3 -0.02 0.02 -0.00 -0.04 7.13 7.08 1cb3A29 TRP 4 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 1cb3A29 LEU 5 H 0.12 -0.04 -0.88 -0.55 8.37 7.03 1cb3A29 LEU 5 HA 0.10 -0.05 0.29 -0.75 4.35 3.94 1cb3A29 LEU 5 HB2 0.07 -0.08 0.05 -0.04 1.64 1.63 1cb3A29 LEU 5 HB3 0.12 0.17 0.05 -0.04 1.64 1.94 1cb3A29 LEU 5 HG 0.09 0.05 -0.34 -0.04 1.64 1.40 1cb3A29 LEU 5 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 1cb3A29 LEU 5 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 1cb3A29 ALA 6 H 0.31 0.50 -0.17 -0.55 8.40 8.49 1cb3A29 ALA 6 HA 0.06 0.11 0.58 -0.75 4.34 4.33 1cb3A29 ALA 6 HB3 -0.10 -0.02 0.13 -0.04 1.41 1.38 1cb3A29 HIS 7 H -0.41 0.07 0.06 -0.55 8.41 7.58 1cb3A29 HIS 7 HA -0.00 -0.02 0.35 -0.75 4.63 4.20 1cb3A29 HIS 7 HB2 -0.02 -0.07 0.03 -0.04 3.26 3.17 1cb3A29 HIS 7 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.14 1cb3A29 HIS 7 HD2 -0.03 0.02 -0.03 -0.04 6.97 6.88 1cb3A29 HIS 7 HE1 0.19 -0.01 0.02 -0.04 7.75 7.91 1cb3A29 LYS 8 H 0.12 0.12 0.28 -0.55 8.42 8.38 1cb3A29 LYS 8 HA 0.03 -0.01 0.36 -0.75 4.32 3.95 1cb3A29 LYS 8 HB2 0.05 0.08 -0.31 -0.04 1.87 1.65 1cb3A29 LYS 8 HB3 0.05 -0.17 0.21 -0.04 1.79 1.83 1cb3A29 LYS 8 HG2 0.11 0.21 0.17 -0.04 1.46 1.90 1cb3A29 LYS 8 HG3 0.09 0.12 -0.03 -0.04 1.46 1.60 1cb3A29 LYS 8 HD2 0.10 0.01 0.02 -0.04 1.69 1.78 1cb3A29 LYS 8 HD3 0.07 -0.10 0.04 -0.04 1.68 1.65 1cb3A29 LYS 8 HE2 0.11 -0.06 0.01 -0.04 2.99 3.01 1cb3A29 LYS 8 HE3 0.07 -0.06 0.06 -0.04 2.99 3.02 1cb3A29 ALA 9 H 0.03 0.14 0.19 -0.55 8.40 8.20 1cb3A29 ALA 9 HA 0.01 0.00 0.29 -0.75 4.34 3.88 1cb3A29 ALA 9 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 1cb3A29 LEU 10 H 0.02 0.52 -0.77 -0.55 8.37 7.59 1cb3A29 LEU 10 HA -0.00 -0.03 0.29 -0.75 4.35 3.85 1cb3A29 LEU 10 HB2 0.04 -0.00 -0.10 -0.04 1.64 1.54 1cb3A29 LEU 10 HB3 0.01 -0.08 -0.06 -0.04 1.64 1.47 1cb3A29 LEU 10 HG -0.04 -0.12 0.07 -0.04 1.64 1.50 1cb3A29 LEU 10 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 1cb3A29 LEU 10 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 1cb3A29 ALA 11 H -0.00 0.24 -0.28 -0.55 8.40 7.81 1cb3A29 ALA 11 HA -0.04 -0.04 0.13 -0.75 4.34 3.63 1cb3A29 ALA 11 HB3 -0.02 0.05 -0.12 -0.04 1.41 1.28