============================================================================= 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 -4.186 -2.185 4.602 -99.200 -91.000 TRP 4 1.040 -0.568 -2.501 4.917 -99.200 -91.000 TRP6 4 1.020 0.988 -2.009 6.664 -99.200 -91.000 HIS 7 0.900 -5.886 1.751 2.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A12 ILE 1 H -0.20 0.00 0.05 -0.55 8.25 7.55 1cb3A12 ILE 1 HA -0.43 -0.03 0.21 -0.75 4.18 3.19 1cb3A12 ILE 1 HB -0.30 0.04 0.10 -0.04 1.89 1.68 1cb3A12 ILE 1 HG12 -2.46 -0.03 0.03 -0.04 1.49 -1.01 1cb3A12 ILE 1 HG13 -0.88 0.05 0.04 -0.04 1.21 0.38 1cb3A12 ILE 1 HG23 -0.17 -0.03 -0.20 -0.04 0.93 0.50 1cb3A12 ILE 1 HD13 -0.53 0.01 -0.01 -0.04 0.88 0.31 1cb3A12 ASP 2 H -0.08 0.15 0.03 -0.55 8.40 7.95 1cb3A12 ASP 2 HA 0.03 0.06 0.39 -0.75 4.63 4.35 1cb3A12 ASP 2 HB2 0.07 -0.01 -0.25 -0.04 2.71 2.48 1cb3A12 ASP 2 HB3 0.19 0.09 0.27 -0.04 2.70 3.21 1cb3A12 TYR 3 H 0.25 0.84 0.45 -0.55 8.29 9.29 1cb3A12 TYR 3 HA 0.02 0.11 0.50 -0.75 4.56 4.44 1cb3A12 TYR 3 HB2 -1.11 0.04 0.02 -0.04 3.06 1.97 1cb3A12 TYR 3 HB3 -0.14 0.04 0.15 -0.04 2.98 2.99 1cb3A12 TYR 3 HD2 -0.67 0.10 -0.00 -0.04 7.15 6.53 1cb3A12 TYR 3 HE2 -0.24 0.03 0.05 -0.04 6.85 6.64 1cb3A12 TRP 4 H -1.65 0.22 -0.11 -0.55 7.97 5.88 1cb3A12 TRP 4 HA -0.38 -0.00 0.34 -0.75 4.62 3.82 1cb3A12 TRP 4 HB2 -0.40 -0.11 -0.10 -0.04 3.23 2.58 1cb3A12 TRP 4 HB3 -0.24 0.07 -0.05 -0.04 3.23 2.97 1cb3A12 TRP 4 HD1 -1.75 0.06 0.09 -0.04 7.22 5.58 1cb3A12 TRP 4 HE1 0.06 0.06 0.06 -0.04 10.20 10.34 1cb3A12 TRP 4 HE3 -0.10 -0.01 0.00 -0.04 7.59 7.44 1cb3A12 TRP 4 HZ2 0.05 0.03 0.02 -0.04 7.44 7.50 1cb3A12 TRP 4 HZ3 -0.02 0.02 -0.00 -0.04 7.13 7.09 1cb3A12 TRP 4 HH2 0.01 0.03 0.00 -0.04 7.19 7.19 1cb3A12 LEU 5 H 0.07 0.01 -0.63 -0.55 8.37 7.28 1cb3A12 LEU 5 HA 0.09 -0.01 0.31 -0.75 4.35 3.99 1cb3A12 LEU 5 HB2 0.04 -0.07 0.04 -0.04 1.64 1.61 1cb3A12 LEU 5 HB3 0.08 0.15 0.05 -0.04 1.64 1.87 1cb3A12 LEU 5 HG 0.07 0.05 -0.31 -0.04 1.64 1.41 1cb3A12 LEU 5 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 1cb3A12 LEU 5 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 1cb3A12 ALA 6 H 0.26 0.46 0.01 -0.55 8.40 8.59 1cb3A12 ALA 6 HA 0.09 0.06 0.51 -0.75 4.34 4.25 1cb3A12 ALA 6 HB3 0.18 -0.01 0.10 -0.04 1.41 1.63 1cb3A12 HIS 7 H 0.36 0.34 -0.70 -0.55 8.41 7.86 1cb3A12 HIS 7 HA 0.02 0.16 0.84 -0.75 4.63 4.91 1cb3A12 HIS 7 HB2 0.06 -0.24 0.04 -0.04 3.26 3.08 1cb3A12 HIS 7 HB3 0.02 0.03 -0.02 -0.04 3.20 3.20 1cb3A12 HIS 7 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.86 1cb3A12 HIS 7 HE1 0.14 -0.00 -0.04 -0.04 7.75 7.80 1cb3A12 LYS 8 H 0.09 -0.02 0.18 -0.55 8.42 8.12 1cb3A12 LYS 8 HA 0.03 -0.08 0.31 -0.75 4.32 3.82 1cb3A12 LYS 8 HB2 0.07 0.21 -0.44 -0.04 1.87 1.67 1cb3A12 LYS 8 HB3 0.07 -0.26 0.15 -0.04 1.79 1.71 1cb3A12 LYS 8 HG2 0.16 -0.15 -0.05 -0.04 1.46 1.37 1cb3A12 LYS 8 HG3 0.11 0.24 -0.07 -0.04 1.46 1.70 1cb3A12 LYS 8 HD2 0.08 0.02 -0.04 -0.04 1.69 1.71 1cb3A12 LYS 8 HD3 0.08 -0.05 0.01 -0.04 1.68 1.67 1cb3A12 LYS 8 HE2 0.23 -0.09 -0.14 -0.04 2.99 2.95 1cb3A12 LYS 8 HE3 0.10 -0.00 -0.04 -0.04 2.99 3.01 1cb3A12 ALA 9 H 0.04 0.02 0.14 -0.55 8.40 8.05 1cb3A12 ALA 9 HA -0.00 0.11 0.58 -0.75 4.34 4.28 1cb3A12 ALA 9 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 1cb3A12 LEU 10 H 0.02 -0.02 0.06 -0.55 8.37 7.88 1cb3A12 LEU 10 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 1cb3A12 LEU 10 HB2 0.01 0.03 -0.15 -0.04 1.64 1.49 1cb3A12 LEU 10 HB3 0.00 0.24 -0.20 -0.04 1.64 1.64 1cb3A12 LEU 10 HG -0.00 0.05 -0.11 -0.04 1.64 1.54 1cb3A12 LEU 10 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1cb3A12 LEU 10 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1cb3A12 ALA 11 H -0.00 0.26 0.32 -0.55 8.40 8.43 1cb3A12 ALA 11 HA -0.01 0.03 0.23 -0.75 4.34 3.83 1cb3A12 ALA 11 HB3 -0.00 -0.03 -0.27 -0.04 1.41 1.06