============================================================================= 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 -4.298 -2.177 4.540 -99.200 -91.000 TRP 4 1.040 -0.600 -2.368 4.937 -99.200 -91.000 TRP6 4 1.020 0.974 -1.824 6.652 -99.200 -91.000 HIS 7 0.900 -6.014 1.748 2.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A27 ILE 1 H -0.23 0.00 0.06 -0.55 8.25 7.53 1cb3A27 ILE 1 HA -0.58 -0.03 0.21 -0.75 4.18 3.03 1cb3A27 ILE 1 HB -0.32 0.04 0.09 -0.04 1.89 1.67 1cb3A27 ILE 1 HG12 -0.72 0.04 -0.00 -0.04 1.49 0.76 1cb3A27 ILE 1 HG13 -2.39 -0.04 0.03 -0.04 1.21 -1.23 1cb3A27 ILE 1 HG23 -0.15 -0.03 -0.22 -0.04 0.93 0.49 1cb3A27 ILE 1 HD13 -0.72 0.02 0.03 -0.04 0.88 0.16 1cb3A27 ASP 2 H -0.09 0.15 0.03 -0.55 8.40 7.94 1cb3A27 ASP 2 HA 0.02 0.06 0.39 -0.75 4.63 4.34 1cb3A27 ASP 2 HB2 0.06 -0.00 -0.17 -0.04 2.71 2.56 1cb3A27 ASP 2 HB3 0.18 0.13 0.19 -0.04 2.70 3.16 1cb3A27 TYR 3 H 0.20 0.74 0.50 -0.55 8.29 9.18 1cb3A27 TYR 3 HA -0.01 0.12 0.50 -0.75 4.56 4.41 1cb3A27 TYR 3 HB2 -1.45 0.04 0.02 -0.04 3.06 1.63 1cb3A27 TYR 3 HB3 -0.20 0.04 0.14 -0.04 2.98 2.92 1cb3A27 TYR 3 HD2 -0.53 0.04 -0.00 -0.04 7.15 6.62 1cb3A27 TYR 3 HE2 -0.28 0.01 0.05 -0.04 6.85 6.59 1cb3A27 TRP 4 H -1.55 0.25 -0.10 -0.55 7.97 6.02 1cb3A27 TRP 4 HA -0.27 -0.07 0.35 -0.75 4.62 3.87 1cb3A27 TRP 4 HB2 -0.38 -0.11 -0.11 -0.04 3.23 2.59 1cb3A27 TRP 4 HB3 -0.21 0.08 -0.06 -0.04 3.23 3.00 1cb3A27 TRP 4 HD1 -1.86 0.11 0.12 -0.04 7.22 5.55 1cb3A27 TRP 4 HE1 0.01 0.06 0.06 -0.04 10.20 10.29 1cb3A27 TRP 4 HE3 -0.08 0.00 0.01 -0.04 7.59 7.48 1cb3A27 TRP 4 HZ2 0.05 0.03 0.02 -0.04 7.44 7.49 1cb3A27 TRP 4 HZ3 -0.01 0.02 0.01 -0.04 7.13 7.10 1cb3A27 TRP 4 HH2 0.01 0.03 0.01 -0.04 7.19 7.19 1cb3A27 LEU 5 H 0.09 0.00 -0.67 -0.55 8.37 7.25 1cb3A27 LEU 5 HA 0.10 -0.01 0.30 -0.75 4.35 3.98 1cb3A27 LEU 5 HB2 0.05 -0.09 0.03 -0.04 1.64 1.59 1cb3A27 LEU 5 HB3 0.09 0.14 0.06 -0.04 1.64 1.89 1cb3A27 LEU 5 HG 0.08 0.07 -0.31 -0.04 1.64 1.43 1cb3A27 LEU 5 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1cb3A27 LEU 5 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 1cb3A27 ALA 6 H 0.28 0.55 -0.01 -0.55 8.40 8.68 1cb3A27 ALA 6 HA 0.09 0.09 0.60 -0.75 4.34 4.36 1cb3A27 ALA 6 HB3 0.17 -0.02 0.09 -0.04 1.41 1.61 1cb3A27 HIS 7 H 0.37 0.33 -0.56 -0.55 8.41 8.00 1cb3A27 HIS 7 HA 0.02 0.18 0.90 -0.75 4.63 4.98 1cb3A27 HIS 7 HB2 0.10 -0.28 0.01 -0.04 3.26 3.05 1cb3A27 HIS 7 HB3 0.02 0.04 -0.01 -0.04 3.20 3.21 1cb3A27 HIS 7 HD2 -0.04 0.02 -0.07 -0.04 6.97 6.84 1cb3A27 HIS 7 HE1 0.13 0.00 -0.04 -0.04 7.75 7.80 1cb3A27 LYS 8 H 0.05 -0.11 0.14 -0.55 8.42 7.95 1cb3A27 LYS 8 HA -0.02 -0.11 0.35 -0.75 4.32 3.78 1cb3A27 LYS 8 HB2 0.05 0.31 -0.37 -0.04 1.87 1.82 1cb3A27 LYS 8 HB3 0.06 -0.10 0.02 -0.04 1.79 1.73 1cb3A27 LYS 8 HG2 0.16 -0.16 -0.08 -0.04 1.46 1.34 1cb3A27 LYS 8 HG3 0.11 0.23 -0.24 -0.04 1.46 1.51 1cb3A27 LYS 8 HD2 0.08 0.02 -0.07 -0.04 1.69 1.68 1cb3A27 LYS 8 HD3 0.14 -0.10 -0.05 -0.04 1.68 1.63 1cb3A27 LYS 8 HE2 0.11 -0.13 -0.14 -0.04 2.99 2.79 1cb3A27 LYS 8 HE3 0.09 0.20 -0.01 -0.04 2.99 3.22 1cb3A27 ALA 9 H -0.00 0.05 0.08 -0.55 8.40 7.99 1cb3A27 ALA 9 HA -0.05 -0.01 0.30 -0.75 4.34 3.83 1cb3A27 ALA 9 HB3 0.00 -0.01 0.14 -0.04 1.41 1.50 1cb3A27 LEU 10 H -0.03 0.20 0.28 -0.55 8.37 8.27 1cb3A27 LEU 10 HA -0.01 0.07 0.91 -0.75 4.35 4.57 1cb3A27 LEU 10 HB2 -0.01 0.20 -0.05 -0.04 1.64 1.74 1cb3A27 LEU 10 HB3 -0.02 -0.01 0.19 -0.04 1.64 1.77 1cb3A27 LEU 10 HG -0.02 -0.07 -0.19 -0.04 1.64 1.33 1cb3A27 LEU 10 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 1cb3A27 LEU 10 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1cb3A27 ALA 11 H -0.01 0.16 0.00 -0.55 8.40 8.01 1cb3A27 ALA 11 HA -0.01 0.02 0.18 -0.75 4.34 3.78 1cb3A27 ALA 11 HB3 -0.02 0.06 -0.12 -0.04 1.41 1.29