============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 2.194 -0.882 6.945 -99.200 -91.000 TRP 4 1.040 1.289 -5.692 -1.078 -99.200 -91.000 TRP6 4 1.020 0.757 -7.956 -1.404 -99.200 -91.000 HIS 7 0.900 -7.871 4.164 -3.017 -99.200 -91.000 TYR 12 0.840 -0.976 4.257 0.879 -99.200 -91.000 HIS 15 0.900 3.325 -3.033 -6.356 -99.200 -91.000 TRP 16 1.040 5.199 0.027 0.690 -99.200 -91.000 TRP6 16 1.020 7.270 0.492 -0.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A3 ILE 1 HA -0.20 -0.05 0.21 -0.75 4.18 3.38 2dx4A3 ILE 1 HB -0.08 -0.02 0.03 -0.04 1.89 1.78 2dx4A3 ILE 1 HG12 -0.03 0.00 0.06 -0.04 1.49 1.48 2dx4A3 ILE 1 HG13 0.00 0.02 0.03 -0.04 1.21 1.22 2dx4A3 ILE 1 HG23 -0.02 -0.04 0.01 -0.04 0.93 0.84 2dx4A3 ILE 1 HD13 0.05 -0.00 0.04 -0.04 0.88 0.92 2dx4A3 ASN 2 H -1.33 0.19 0.03 -0.55 8.53 6.88 2dx4A3 ASN 2 HA -0.42 -0.04 0.21 -0.75 4.76 3.76 2dx4A3 ASN 2 HB2 -0.22 0.19 -0.47 -0.04 2.88 2.34 2dx4A3 ASN 2 HB3 -0.17 -0.07 -0.14 -0.04 2.79 2.37 2dx4A3 ASN 2 HD21 -0.03 -0.28 0.02 -0.04 7.03 6.70 2dx4A3 ASN 2 HD22 -0.27 0.06 0.01 -0.04 7.74 7.49 2dx4A3 TYR 3 H 0.04 0.05 0.03 -0.55 8.29 7.86 2dx4A3 TYR 3 HA 0.20 0.16 0.47 -0.75 4.56 4.64 2dx4A3 TYR 3 HB2 0.40 -0.01 -0.03 -0.04 3.06 3.37 2dx4A3 TYR 3 HB3 0.34 0.06 0.11 -0.04 2.98 3.45 2dx4A3 TYR 3 HD2 0.09 0.01 -0.05 -0.04 7.15 7.16 2dx4A3 TYR 3 HE2 -0.00 0.05 -0.02 -0.04 6.85 6.83 2dx4A3 TRP 4 H 0.30 0.05 0.03 -0.55 7.97 7.81 2dx4A3 TRP 4 HA 0.13 -0.02 0.27 -0.75 4.62 4.25 2dx4A3 TRP 4 HB2 0.07 -0.05 0.09 -0.04 3.23 3.30 2dx4A3 TRP 4 HB3 0.06 0.12 -0.09 -0.04 3.23 3.28 2dx4A3 TRP 4 HD1 0.03 -0.29 -0.08 -0.04 7.22 6.85 2dx4A3 TRP 4 HE1 0.09 0.06 -0.08 -0.04 10.20 10.23 2dx4A3 TRP 4 HE3 0.04 -0.02 -0.02 -0.04 7.59 7.55 2dx4A3 TRP 4 HZ2 0.05 0.03 0.01 -0.04 7.44 7.48 2dx4A3 TRP 4 HZ3 0.02 -0.00 -0.00 -0.04 7.13 7.11 2dx4A3 TRP 4 HH2 0.03 -0.01 0.01 -0.04 7.19 7.17 2dx4A3 LEU 5 H 0.29 0.05 -0.15 -0.55 8.37 8.01 2dx4A3 LEU 5 HA 0.10 0.01 0.23 -0.75 4.35 3.93 2dx4A3 LEU 5 HB2 0.08 0.01 -0.28 -0.04 1.64 1.40 2dx4A3 LEU 5 HB3 0.28 0.27 0.02 -0.04 1.64 2.17 2dx4A3 LEU 5 HG 0.06 -0.01 -0.25 -0.04 1.64 1.40 2dx4A3 LEU 5 HD13 -0.23 0.00 -0.11 -0.04 0.93 0.55 2dx4A3 LEU 5 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 2dx4A3 ALA 6 H 0.15 0.26 0.27 -0.55 8.40 8.53 2dx4A3 ALA 6 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 2dx4A3 ALA 6 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33 2dx4A3 HIS 7 H 0.15 0.15 0.03 -0.55 8.41 8.20 2dx4A3 HIS 7 HA -0.00 0.24 0.76 -0.75 4.63 4.87 2dx4A3 HIS 7 HB2 -0.01 0.11 -0.06 -0.04 3.26 3.26 2dx4A3 HIS 7 HB3 -0.02 -0.01 -0.24 -0.04 3.20 2.88 2dx4A3 HIS 7 HD2 -0.06 0.08 -0.40 -0.04 6.97 6.55 2dx4A3 HIS 7 HE1 -0.01 0.06 0.04 -0.04 7.75 7.80 2dx4A3 ALA 8 H -0.92 0.16 0.08 -0.55 8.40 7.18 2dx4A3 ALA 8 HA -0.24 0.09 0.38 -0.75 4.34 3.81 2dx4A3 ALA 8 HB3 -0.41 0.03 0.20 -0.04 1.41 1.19 2dx4A3 LYS 9 H -0.35 0.15 0.09 -0.55 8.42 7.75 2dx4A3 LYS 9 HA 0.11 0.05 0.32 -0.75 4.32 4.05 2dx4A3 LYS 9 HB2 0.39 -0.02 -0.06 -0.04 1.87 2.13 2dx4A3 LYS 9 HB3 0.23 0.09 -0.22 -0.04 1.79 1.86 2dx4A3 LYS 9 HG2 0.15 0.05 0.05 -0.04 1.46 1.67 2dx4A3 LYS 9 HG3 0.22 0.05 0.10 -0.04 1.46 1.78 2dx4A3 LYS 9 HD2 0.09 0.02 0.00 -0.04 1.69 1.77 2dx4A3 LYS 9 HD3 0.12 -0.05 0.02 -0.04 1.68 1.73 2dx4A3 LYS 9 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2dx4A3 LYS 9 HE3 -0.19 0.02 -0.02 -0.04 2.99 2.77 2dx4A3 ALA 10 H -0.02 -0.02 -0.21 -0.55 8.40 7.61 2dx4A3 ALA 10 HA 0.01 -0.01 0.27 -0.75 4.34 3.85 2dx4A3 ALA 10 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 2dx4A3 GLY 11 H -0.04 -0.16 -0.15 -0.55 8.43 7.53 2dx4A3 GLY 11 HA2 -0.03 -0.07 0.35 -0.51 4.01 3.74 2dx4A3 GLY 11 HA3 -0.02 0.03 0.39 -0.51 4.01 3.90 2dx4A3 TYR 12 H 0.14 0.57 -0.33 -0.55 8.29 8.12 2dx4A3 TYR 12 HA 0.04 0.03 0.29 -0.75 4.56 4.18 2dx4A3 TYR 12 HB2 0.06 0.26 0.14 -0.04 3.06 3.49 2dx4A3 TYR 12 HB3 0.09 -0.11 -0.09 -0.04 2.98 2.82 2dx4A3 TYR 12 HD2 0.10 0.02 -0.06 -0.04 7.15 7.17 2dx4A3 TYR 12 HE2 0.17 0.08 0.01 -0.04 6.85 7.07 2dx4A3 ILE 13 H 0.06 0.10 -0.62 -0.55 8.25 7.24 2dx4A3 ILE 13 HA 0.02 -0.25 0.50 -0.75 4.18 3.70 2dx4A3 ILE 13 HB -0.03 -0.10 -0.08 -0.04 1.89 1.64 2dx4A3 ILE 13 HG12 -0.17 0.02 0.04 -0.04 1.49 1.35 2dx4A3 ILE 13 HG13 -0.06 -0.04 -0.06 -0.04 1.21 1.01 2dx4A3 ILE 13 HG23 -0.05 0.03 -0.03 -0.04 0.93 0.84 2dx4A3 ILE 13 HD13 -0.26 0.01 -0.28 -0.04 0.88 0.31 2dx4A3 VAL 14 H -0.22 0.17 0.34 -0.55 8.24 7.99 2dx4A3 VAL 14 HA -0.78 0.15 0.68 -0.75 4.13 3.42 2dx4A3 VAL 14 HB -0.32 0.33 -0.12 -0.04 2.12 1.98 2dx4A3 VAL 14 HG13 -0.49 -0.04 0.05 -0.04 0.97 0.44 2dx4A3 VAL 14 HG23 -1.51 -0.02 0.10 -0.04 0.95 -0.52 2dx4A3 HIS 15 H -0.97 0.14 0.06 -0.55 8.41 7.09 2dx4A3 HIS 15 HA 0.25 0.10 0.63 -0.75 4.63 4.85 2dx4A3 HIS 15 HB2 -0.05 -0.02 0.17 -0.04 3.26 3.32 2dx4A3 HIS 15 HB3 0.10 0.01 0.17 -0.04 3.20 3.44 2dx4A3 HIS 15 HD2 -0.21 -0.01 -0.10 -0.04 6.97 6.61 2dx4A3 HIS 15 HE1 -0.17 -0.04 -0.08 -0.04 7.75 7.42 2dx4A3 TRP 16 H 0.28 0.08 -0.01 -0.55 7.97 7.78 2dx4A3 TRP 16 HA 0.15 0.16 0.52 -0.75 4.62 4.69 2dx4A3 TRP 16 HB2 0.20 -0.07 -0.02 -0.04 3.23 3.30 2dx4A3 TRP 16 HB3 0.12 -0.02 0.19 -0.04 3.23 3.47 2dx4A3 TRP 16 HD1 0.20 0.09 -0.05 -0.04 7.22 7.41 2dx4A3 TRP 16 HE1 -0.09 0.11 0.02 -0.04 10.20 10.20 2dx4A3 TRP 16 HE3 0.08 0.04 -0.00 -0.04 7.59 7.67 2dx4A3 TRP 16 HZ2 -0.05 0.06 0.01 -0.04 7.44 7.42 2dx4A3 TRP 16 HZ3 0.04 0.01 -0.02 -0.04 7.13 7.13 2dx4A3 TRP 16 HH2 0.00 0.01 0.00 -0.04 7.19 7.17 2dx4A3 THR 17 H 0.29 0.28 0.18 -0.55 8.28 8.47 2dx4A3 THR 17 HA -0.31 0.12 0.55 -0.75 4.39 4.00 2dx4A3 THR 17 HB -0.05 -0.03 0.04 -0.04 4.32 4.24 2dx4A3 THR 17 HG23 0.03 0.03 -0.24 -0.04 1.22 1.00 2dx4A3 ALA 18 H -0.18 0.20 0.03 -0.55 8.40 7.90 2dx4A3 ALA 18 HA -0.09 0.13 0.30 -0.75 4.34 3.92 2dx4A3 ALA 18 HB3 -0.14 0.13 0.06 -0.04 1.41 1.41