============================================================================= 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 -4.733 -2.723 4.254 -99.200 -91.000 TRP 4 1.040 -1.088 -2.346 4.984 -99.200 -91.000 TRP6 4 1.020 0.185 -1.640 6.881 -99.200 -91.000 HIS 7 0.900 -5.097 1.918 2.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A19 ILE 1 H -0.22 0.00 0.05 -0.55 8.25 7.52 1cb3A19 ILE 1 HA -0.68 -0.03 0.18 -0.75 4.18 2.90 1cb3A19 ILE 1 HB -0.24 0.00 0.11 -0.04 1.89 1.72 1cb3A19 ILE 1 HG12 -0.68 0.04 0.04 -0.04 1.49 0.85 1cb3A19 ILE 1 HG13 -0.48 0.04 0.01 -0.04 1.21 0.73 1cb3A19 ILE 1 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.51 1cb3A19 ILE 1 HD13 -1.98 -0.01 -0.01 -0.04 0.88 -1.16 1cb3A19 ASP 2 H -0.07 0.14 0.02 -0.55 8.40 7.94 1cb3A19 ASP 2 HA 0.05 0.05 0.38 -0.75 4.63 4.35 1cb3A19 ASP 2 HB2 0.10 -0.02 -0.39 -0.04 2.71 2.36 1cb3A19 ASP 2 HB3 0.26 0.02 0.30 -0.04 2.70 3.24 1cb3A19 TYR 3 H 0.28 0.71 0.39 -0.55 8.29 9.12 1cb3A19 TYR 3 HA 0.23 0.13 0.51 -0.75 4.56 4.67 1cb3A19 TYR 3 HB2 0.14 0.04 -0.01 -0.04 3.06 3.19 1cb3A19 TYR 3 HB3 0.09 0.03 0.11 -0.04 2.98 3.17 1cb3A19 TYR 3 HD2 -0.82 0.04 0.03 -0.04 7.15 6.36 1cb3A19 TYR 3 HE2 -0.47 0.02 0.05 -0.04 6.85 6.41 1cb3A19 TRP 4 H -1.56 0.21 -0.11 -0.55 7.97 5.96 1cb3A19 TRP 4 HA -0.47 0.07 0.26 -0.75 4.62 3.73 1cb3A19 TRP 4 HB2 -0.37 -0.12 -0.14 -0.04 3.23 2.56 1cb3A19 TRP 4 HB3 -0.21 0.05 -0.08 -0.04 3.23 2.95 1cb3A19 TRP 4 HD1 -1.90 0.09 0.06 -0.04 7.22 5.42 1cb3A19 TRP 4 HE1 -0.08 0.06 0.06 -0.04 10.20 10.19 1cb3A19 TRP 4 HE3 -0.10 -0.02 -0.03 -0.04 7.59 7.40 1cb3A19 TRP 4 HZ2 0.03 0.02 0.01 -0.04 7.44 7.46 1cb3A19 TRP 4 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.06 1cb3A19 TRP 4 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.16 1cb3A19 LEU 5 H 0.14 0.03 -0.59 -0.55 8.37 7.40 1cb3A19 LEU 5 HA 0.12 -0.04 0.33 -0.75 4.35 4.01 1cb3A19 LEU 5 HB2 0.07 -0.07 0.06 -0.04 1.64 1.65 1cb3A19 LEU 5 HB3 0.12 0.21 0.05 -0.04 1.64 1.98 1cb3A19 LEU 5 HG 0.09 0.07 -0.40 -0.04 1.64 1.36 1cb3A19 LEU 5 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 1cb3A19 LEU 5 HD23 0.06 0.00 -0.00 -0.04 0.89 0.91 1cb3A19 ALA 6 H 0.37 0.80 -0.17 -0.55 8.40 8.84 1cb3A19 ALA 6 HA 0.02 0.10 0.59 -0.75 4.34 4.30 1cb3A19 ALA 6 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.34 1cb3A19 HIS 7 H 0.33 0.71 -0.29 -0.55 8.41 8.62 1cb3A19 HIS 7 HA -0.00 0.18 0.88 -0.75 4.63 4.93 1cb3A19 HIS 7 HB2 -0.09 -0.07 0.00 -0.04 3.26 3.06 1cb3A19 HIS 7 HB3 -0.07 -0.03 0.03 -0.04 3.20 3.09 1cb3A19 HIS 7 HD2 -0.02 0.00 -0.09 -0.04 6.97 6.81 1cb3A19 HIS 7 HE1 0.23 -0.03 -0.16 -0.04 7.75 7.75 1cb3A19 LYS 8 H 0.18 0.29 0.09 -0.55 8.42 8.43 1cb3A19 LYS 8 HA 0.09 0.03 0.31 -0.75 4.32 4.00 1cb3A19 LYS 8 HB2 0.11 0.12 -0.00 -0.04 1.87 2.05 1cb3A19 LYS 8 HB3 0.09 -0.13 0.13 -0.04 1.79 1.85 1cb3A19 LYS 8 HG2 0.24 -0.00 0.00 -0.04 1.46 1.65 1cb3A19 LYS 8 HG3 0.23 0.08 -0.13 -0.04 1.46 1.60 1cb3A19 LYS 8 HD2 0.19 -0.06 -0.08 -0.04 1.69 1.70 1cb3A19 LYS 8 HD3 0.11 0.04 -0.08 -0.04 1.68 1.72 1cb3A19 LYS 8 HE2 0.08 0.02 0.00 -0.04 2.99 3.05 1cb3A19 LYS 8 HE3 0.13 -0.00 0.01 -0.04 2.99 3.08 1cb3A19 ALA 9 H 0.06 0.10 0.07 -0.55 8.40 8.08 1cb3A19 ALA 9 HA 0.03 0.09 0.42 -0.75 4.34 4.12 1cb3A19 ALA 9 HB3 0.03 0.00 0.19 -0.04 1.41 1.60 1cb3A19 LEU 10 H 0.03 1.03 -0.09 -0.55 8.37 8.79 1cb3A19 LEU 10 HA 0.02 0.13 0.69 -0.75 4.35 4.43 1cb3A19 LEU 10 HB2 0.04 0.02 -0.21 -0.04 1.64 1.45 1cb3A19 LEU 10 HB3 0.01 0.02 -0.08 -0.04 1.64 1.55 1cb3A19 LEU 10 HG 0.03 0.09 0.02 -0.04 1.64 1.75 1cb3A19 LEU 10 HD13 0.01 -0.01 0.08 -0.04 0.93 0.97 1cb3A19 LEU 10 HD23 0.03 -0.05 -0.18 -0.04 0.89 0.65 1cb3A19 ALA 11 H 0.01 0.07 -0.20 -0.55 8.40 7.73 1cb3A19 ALA 11 HA 0.00 0.07 0.14 -0.75 4.34 3.80 1cb3A19 ALA 11 HB3 -0.01 0.01 -0.23 -0.04 1.41 1.14