============================================================================= 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 -4.850 -2.592 4.215 -99.200 -91.000 TRP 4 1.040 -1.228 -2.169 5.056 -99.200 -91.000 TRP6 4 1.020 -0.017 -1.382 6.961 -99.200 -91.000 HIS 7 0.900 -5.286 2.022 2.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A21 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A21 ILE 1 HA -0.67 -0.01 0.20 -0.75 4.18 2.94 1cb3A21 ILE 1 HB -0.30 0.03 0.07 -0.04 1.89 1.65 1cb3A21 ILE 1 HG12 -0.64 0.04 -0.02 -0.04 1.49 0.82 1cb3A21 ILE 1 HG13 -2.15 -0.02 0.01 -0.04 1.21 -1.00 1cb3A21 ILE 1 HG23 -0.12 -0.02 -0.25 -0.04 0.93 0.50 1cb3A21 ILE 1 HD13 -0.75 0.01 0.02 -0.04 0.88 0.13 1cb3A21 ASP 2 H -0.07 0.14 0.01 -0.55 8.40 7.94 1cb3A21 ASP 2 HA 0.05 0.05 0.37 -0.75 4.63 4.35 1cb3A21 ASP 2 HB2 0.17 0.11 -0.61 -0.04 2.71 2.34 1cb3A21 ASP 2 HB3 0.20 0.03 0.12 -0.04 2.70 3.01 1cb3A21 TYR 3 H 0.28 0.67 0.47 -0.55 8.29 9.16 1cb3A21 TYR 3 HA 0.23 0.10 0.50 -0.75 4.56 4.64 1cb3A21 TYR 3 HB2 0.07 0.03 -0.00 -0.04 3.06 3.11 1cb3A21 TYR 3 HB3 0.07 0.01 0.12 -0.04 2.98 3.14 1cb3A21 TYR 3 HD2 -0.81 0.02 0.03 -0.04 7.15 6.35 1cb3A21 TYR 3 HE2 -0.47 0.02 0.05 -0.04 6.85 6.41 1cb3A21 TRP 4 H -1.51 0.22 -0.10 -0.55 7.97 6.03 1cb3A21 TRP 4 HA -0.39 0.11 0.25 -0.75 4.62 3.83 1cb3A21 TRP 4 HB2 -0.36 -0.15 -0.16 -0.04 3.23 2.51 1cb3A21 TRP 4 HB3 -0.20 0.08 -0.11 -0.04 3.23 2.95 1cb3A21 TRP 4 HD1 -1.89 0.13 0.11 -0.04 7.22 5.52 1cb3A21 TRP 4 HE1 -0.07 0.03 0.06 -0.04 10.20 10.19 1cb3A21 TRP 4 HE3 -0.09 0.02 -0.03 -0.04 7.59 7.46 1cb3A21 TRP 4 HZ2 0.03 0.01 0.02 -0.04 7.44 7.45 1cb3A21 TRP 4 HZ3 -0.02 0.01 0.00 -0.04 7.13 7.08 1cb3A21 TRP 4 HH2 -0.00 0.01 0.01 -0.04 7.19 7.16 1cb3A21 LEU 5 H 0.15 0.00 -0.67 -0.55 8.37 7.31 1cb3A21 LEU 5 HA 0.12 -0.03 0.29 -0.75 4.35 3.97 1cb3A21 LEU 5 HB2 0.07 -0.08 0.04 -0.04 1.64 1.63 1cb3A21 LEU 5 HB3 0.13 0.20 0.03 -0.04 1.64 1.96 1cb3A21 LEU 5 HG 0.08 0.06 -0.41 -0.04 1.64 1.34 1cb3A21 LEU 5 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.91 1cb3A21 LEU 5 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1cb3A21 ALA 6 H 0.37 0.82 -0.20 -0.55 8.40 8.84 1cb3A21 ALA 6 HA 0.00 0.06 0.60 -0.75 4.34 4.26 1cb3A21 ALA 6 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.36 1cb3A21 HIS 7 H 0.34 1.03 -0.44 -0.55 8.41 8.79 1cb3A21 HIS 7 HA -0.00 0.14 0.75 -0.75 4.63 4.75 1cb3A21 HIS 7 HB2 -0.11 -0.07 0.17 -0.04 3.26 3.21 1cb3A21 HIS 7 HB3 -0.06 -0.02 0.08 -0.04 3.20 3.15 1cb3A21 HIS 7 HD2 -0.02 0.00 -0.10 -0.04 6.97 6.81 1cb3A21 HIS 7 HE1 0.22 -0.03 -0.14 -0.04 7.75 7.76 1cb3A21 LYS 8 H 0.06 0.12 -0.17 -0.55 8.42 7.88 1cb3A21 LYS 8 HA 0.09 0.16 0.76 -0.75 4.32 4.58 1cb3A21 LYS 8 HB2 0.05 0.06 0.01 -0.04 1.87 1.96 1cb3A21 LYS 8 HB3 0.06 -0.16 0.16 -0.04 1.79 1.81 1cb3A21 LYS 8 HG2 0.13 0.05 -0.31 -0.04 1.46 1.29 1cb3A21 LYS 8 HG3 0.08 0.03 -0.01 -0.04 1.46 1.52 1cb3A21 LYS 8 HD2 0.10 -0.05 0.02 -0.04 1.69 1.72 1cb3A21 LYS 8 HD3 0.19 0.04 -0.17 -0.04 1.68 1.70 1cb3A21 LYS 8 HE2 0.13 -0.06 -0.10 -0.04 2.99 2.91 1cb3A21 LYS 8 HE3 0.09 0.03 -0.07 -0.04 2.99 3.00 1cb3A21 ALA 9 H 0.04 0.08 0.10 -0.55 8.40 8.08 1cb3A21 ALA 9 HA 0.02 0.05 0.43 -0.75 4.34 4.09 1cb3A21 ALA 9 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 1cb3A21 LEU 10 H 0.01 0.28 0.31 -0.55 8.37 8.43 1cb3A21 LEU 10 HA 0.00 0.06 0.52 -0.75 4.35 4.18 1cb3A21 LEU 10 HB2 -0.00 -0.09 0.05 -0.04 1.64 1.56 1cb3A21 LEU 10 HB3 0.01 0.05 -0.60 -0.04 1.64 1.05 1cb3A21 LEU 10 HG -0.00 -0.00 -0.15 -0.04 1.64 1.45 1cb3A21 LEU 10 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1cb3A21 LEU 10 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.67 1cb3A21 ALA 11 H -0.00 0.07 0.05 -0.55 8.40 7.97 1cb3A21 ALA 11 HA -0.00 0.03 0.21 -0.75 4.34 3.82 1cb3A21 ALA 11 HB3 -0.01 0.07 -0.15 -0.04 1.41 1.28