============================================================================= 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 -4.909 -2.783 4.178 -99.200 -91.000 TRP 4 1.040 -1.313 -2.349 5.090 -99.200 -91.000 TRP6 4 1.020 -0.142 -1.620 7.042 -99.200 -91.000 HIS 7 0.900 -5.171 1.923 2.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A31 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A31 ILE 1 HA -0.67 -0.02 0.20 -0.75 4.18 2.94 1cb3A31 ILE 1 HB -0.30 0.04 0.08 -0.04 1.89 1.67 1cb3A31 ILE 1 HG12 -0.64 0.03 -0.01 -0.04 1.49 0.83 1cb3A31 ILE 1 HG13 -2.17 -0.04 0.02 -0.04 1.21 -1.02 1cb3A31 ILE 1 HG23 -0.12 -0.03 -0.24 -0.04 0.93 0.51 1cb3A31 ILE 1 HD13 -0.75 0.02 0.03 -0.04 0.88 0.14 1cb3A31 ASP 2 H -0.08 0.15 0.02 -0.55 8.40 7.94 1cb3A31 ASP 2 HA 0.04 0.06 0.38 -0.75 4.63 4.35 1cb3A31 ASP 2 HB2 0.17 0.13 -0.53 -0.04 2.71 2.43 1cb3A31 ASP 2 HB3 0.18 0.04 0.09 -0.04 2.70 2.98 1cb3A31 TYR 3 H 0.26 0.69 0.49 -0.55 8.29 9.18 1cb3A31 TYR 3 HA 0.22 0.12 0.51 -0.75 4.56 4.66 1cb3A31 TYR 3 HB2 0.13 0.04 0.01 -0.04 3.06 3.20 1cb3A31 TYR 3 HB3 0.08 0.02 0.13 -0.04 2.98 3.17 1cb3A31 TYR 3 HD2 -0.79 0.03 0.02 -0.04 7.15 6.37 1cb3A31 TYR 3 HE2 -0.48 0.01 0.05 -0.04 6.85 6.39 1cb3A31 TRP 4 H -1.52 0.24 -0.10 -0.55 7.97 6.04 1cb3A31 TRP 4 HA -0.49 0.05 0.27 -0.75 4.62 3.71 1cb3A31 TRP 4 HB2 -0.37 -0.11 -0.14 -0.04 3.23 2.56 1cb3A31 TRP 4 HB3 -0.22 0.03 -0.07 -0.04 3.23 2.94 1cb3A31 TRP 4 HD1 -1.91 0.15 0.11 -0.04 7.22 5.53 1cb3A31 TRP 4 HE1 -0.07 0.05 0.06 -0.04 10.20 10.21 1cb3A31 TRP 4 HE3 -0.09 -0.04 -0.00 -0.04 7.59 7.41 1cb3A31 TRP 4 HZ2 0.03 0.03 0.02 -0.04 7.44 7.47 1cb3A31 TRP 4 HZ3 -0.03 0.02 0.00 -0.04 7.13 7.08 1cb3A31 TRP 4 HH2 -0.00 0.03 0.00 -0.04 7.19 7.18 1cb3A31 LEU 5 H 0.13 0.01 -0.78 -0.55 8.37 7.19 1cb3A31 LEU 5 HA 0.12 -0.05 0.29 -0.75 4.35 3.95 1cb3A31 LEU 5 HB2 0.08 -0.09 0.01 -0.04 1.64 1.60 1cb3A31 LEU 5 HB3 0.13 0.16 0.08 -0.04 1.64 1.97 1cb3A31 LEU 5 HG 0.06 0.02 -0.05 -0.04 1.64 1.64 1cb3A31 LEU 5 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 1cb3A31 LEU 5 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1cb3A31 ALA 6 H 0.37 0.75 -0.17 -0.55 8.40 8.81 1cb3A31 ALA 6 HA 0.03 0.09 0.57 -0.75 4.34 4.27 1cb3A31 ALA 6 HB3 -0.09 -0.02 0.10 -0.04 1.41 1.36 1cb3A31 HIS 7 H 0.34 0.81 -0.36 -0.55 8.41 8.66 1cb3A31 HIS 7 HA -0.00 0.15 0.86 -0.75 4.63 4.89 1cb3A31 HIS 7 HB2 -0.09 -0.13 0.07 -0.04 3.26 3.07 1cb3A31 HIS 7 HB3 -0.07 -0.03 0.00 -0.04 3.20 3.06 1cb3A31 HIS 7 HD2 -0.02 0.00 -0.10 -0.04 6.97 6.80 1cb3A31 HIS 7 HE1 0.22 -0.04 -0.16 -0.04 7.75 7.73 1cb3A31 LYS 8 H 0.21 0.28 0.11 -0.55 8.42 8.47 1cb3A31 LYS 8 HA 0.10 0.03 0.29 -0.75 4.32 3.98 1cb3A31 LYS 8 HB2 0.15 -0.14 0.15 -0.04 1.87 1.98 1cb3A31 LYS 8 HB3 0.28 -0.04 0.08 -0.04 1.79 2.06 1cb3A31 LYS 8 HG2 0.18 0.29 -0.17 -0.04 1.46 1.72 1cb3A31 LYS 8 HG3 0.11 -0.03 -0.30 -0.04 1.46 1.19 1cb3A31 LYS 8 HD2 0.18 -0.03 -0.09 -0.04 1.69 1.71 1cb3A31 LYS 8 HD3 0.13 -0.06 -0.25 -0.04 1.68 1.46 1cb3A31 LYS 8 HE2 0.07 -0.05 -0.04 -0.04 2.99 2.93 1cb3A31 LYS 8 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1cb3A31 ALA 9 H 0.08 0.02 0.08 -0.55 8.40 8.04 1cb3A31 ALA 9 HA 0.04 0.08 0.31 -0.75 4.34 4.01 1cb3A31 ALA 9 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 1cb3A31 LEU 10 H 0.05 -0.03 -0.14 -0.55 8.37 7.70 1cb3A31 LEU 10 HA 0.04 -0.06 0.32 -0.75 4.35 3.89 1cb3A31 LEU 10 HB2 0.06 0.13 -0.20 -0.04 1.64 1.60 1cb3A31 LEU 10 HB3 0.03 0.30 -0.16 -0.04 1.64 1.78 1cb3A31 LEU 10 HG 0.02 -0.06 -0.21 -0.04 1.64 1.35 1cb3A31 LEU 10 HD13 0.04 -0.03 -0.00 -0.04 0.93 0.90 1cb3A31 LEU 10 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1cb3A31 ALA 11 H 0.02 0.45 0.36 -0.55 8.40 8.69 1cb3A31 ALA 11 HA 0.01 0.03 0.24 -0.75 4.34 3.87 1cb3A31 ALA 11 HB3 0.01 0.01 0.11 -0.04 1.41 1.50