============================================================================= 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 1.703 -1.406 7.836 -99.200 -91.000 TRP 4 1.040 -0.595 -5.608 -1.516 -99.200 -91.000 TRP6 4 1.020 -1.630 -7.703 -1.744 -99.200 -91.000 HIS 7 0.900 -7.459 4.217 -2.693 -99.200 -91.000 TYR 12 0.840 -2.074 5.785 0.874 -99.200 -91.000 HIS 15 0.900 2.986 -3.577 -5.600 -99.200 -91.000 TRP 16 1.040 4.433 -1.188 2.373 -99.200 -91.000 TRP6 16 1.020 6.041 0.515 2.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A8 ILE 1 HA -0.21 -0.01 0.16 -0.75 4.18 3.36 2dx4A8 ILE 1 HB -0.19 0.06 0.05 -0.04 1.89 1.77 2dx4A8 ILE 1 HG12 -1.33 0.00 -0.03 -0.04 1.49 0.09 2dx4A8 ILE 1 HG13 -0.41 0.00 0.09 -0.04 1.21 0.85 2dx4A8 ILE 1 HG23 -0.29 -0.03 -0.17 -0.04 0.93 0.40 2dx4A8 ILE 1 HD13 -0.10 0.02 0.01 -0.04 0.88 0.77 2dx4A8 ASN 2 H -0.56 0.21 0.03 -0.55 8.53 7.66 2dx4A8 ASN 2 HA -0.17 0.13 0.89 -0.75 4.76 4.86 2dx4A8 ASN 2 HB2 -0.15 0.11 -0.09 -0.04 2.88 2.70 2dx4A8 ASN 2 HB3 -0.15 0.02 0.13 -0.04 2.79 2.74 2dx4A8 ASN 2 HD21 -0.26 0.10 0.07 -0.04 7.03 6.89 2dx4A8 ASN 2 HD22 -0.11 -0.04 -0.00 -0.04 7.74 7.54 2dx4A8 TYR 3 H 0.20 0.14 -0.03 -0.55 8.29 8.05 2dx4A8 TYR 3 HA 0.15 0.22 0.76 -0.75 4.56 4.93 2dx4A8 TYR 3 HB2 -0.05 -0.05 0.02 -0.04 3.06 2.93 2dx4A8 TYR 3 HB3 0.26 0.09 0.16 -0.04 2.98 3.44 2dx4A8 TYR 3 HD2 -0.25 0.01 0.01 -0.04 7.15 6.87 2dx4A8 TYR 3 HE2 -0.11 0.02 -0.02 -0.04 6.85 6.70 2dx4A8 TRP 4 H 0.35 0.12 -0.10 -0.55 7.97 7.79 2dx4A8 TRP 4 HA 0.10 0.04 0.33 -0.75 4.62 4.34 2dx4A8 TRP 4 HB2 0.09 0.03 0.13 -0.04 3.23 3.44 2dx4A8 TRP 4 HB3 0.06 -0.09 0.15 -0.04 3.23 3.31 2dx4A8 TRP 4 HD1 0.03 -0.01 -0.04 -0.04 7.22 7.16 2dx4A8 TRP 4 HE1 0.24 0.08 0.01 -0.04 10.20 10.49 2dx4A8 TRP 4 HE3 0.05 -0.02 0.01 -0.04 7.59 7.59 2dx4A8 TRP 4 HZ2 0.05 0.03 0.00 -0.04 7.44 7.48 2dx4A8 TRP 4 HZ3 0.03 0.01 -0.00 -0.04 7.13 7.13 2dx4A8 TRP 4 HH2 0.03 0.01 -0.00 -0.04 7.19 7.19 2dx4A8 LEU 5 H 0.31 0.10 -0.03 -0.55 8.37 8.20 2dx4A8 LEU 5 HA 0.13 0.01 0.19 -0.75 4.35 3.93 2dx4A8 LEU 5 HB2 0.13 -0.07 -0.14 -0.04 1.64 1.52 2dx4A8 LEU 5 HB3 0.04 0.39 -0.32 -0.04 1.64 1.71 2dx4A8 LEU 5 HG -0.21 -0.01 -0.01 -0.04 1.64 1.36 2dx4A8 LEU 5 HD13 -0.59 0.02 -0.18 -0.04 0.93 0.13 2dx4A8 LEU 5 HD23 0.33 -0.03 0.02 -0.04 0.89 1.17 2dx4A8 ALA 6 H 0.00 -0.12 -0.63 -0.55 8.40 7.10 2dx4A8 ALA 6 HA -0.14 -0.00 0.38 -0.75 4.34 3.82 2dx4A8 ALA 6 HB3 -0.44 0.00 0.09 -0.04 1.41 1.03 2dx4A8 HIS 7 H 0.03 0.29 0.39 -0.55 8.41 8.57 2dx4A8 HIS 7 HA -0.04 0.05 0.62 -0.75 4.63 4.51 2dx4A8 HIS 7 HB2 0.01 -0.03 0.05 -0.04 3.26 3.25 2dx4A8 HIS 7 HB3 0.06 0.20 -0.20 -0.04 3.20 3.22 2dx4A8 HIS 7 HD2 0.30 0.05 -0.08 -0.04 6.97 7.20 2dx4A8 HIS 7 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.60 2dx4A8 ALA 8 H -0.63 0.09 0.12 -0.55 8.40 7.43 2dx4A8 ALA 8 HA -0.27 0.06 0.39 -0.75 4.34 3.77 2dx4A8 ALA 8 HB3 -0.23 0.02 0.16 -0.04 1.41 1.32 2dx4A8 LYS 9 H -0.17 0.07 0.15 -0.55 8.42 7.90 2dx4A8 LYS 9 HA -0.07 0.00 0.41 -0.75 4.32 3.91 2dx4A8 LYS 9 HB2 0.03 0.02 -0.46 -0.04 1.87 1.42 2dx4A8 LYS 9 HB3 -0.06 0.10 0.37 -0.04 1.79 2.16 2dx4A8 LYS 9 HG2 -0.14 0.05 0.01 -0.04 1.46 1.34 2dx4A8 LYS 9 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 2dx4A8 LYS 9 HD2 0.08 -0.06 -0.04 -0.04 1.69 1.63 2dx4A8 LYS 9 HD3 0.18 0.04 -0.06 -0.04 1.68 1.81 2dx4A8 LYS 9 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 2dx4A8 LYS 9 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dx4A8 ALA 10 H -0.05 0.09 0.15 -0.55 8.40 8.05 2dx4A8 ALA 10 HA -0.02 0.01 0.33 -0.75 4.34 3.91 2dx4A8 ALA 10 HB3 -0.00 0.05 0.02 -0.04 1.41 1.44 2dx4A8 GLY 11 H -0.05 -0.12 -0.36 -0.55 8.43 7.35 2dx4A8 GLY 11 HA2 -0.06 -0.05 0.23 -0.51 4.01 3.62 2dx4A8 GLY 11 HA3 -0.04 0.05 0.33 -0.51 4.01 3.84 2dx4A8 TYR 12 H 0.08 0.26 -0.50 -0.55 8.29 7.58 2dx4A8 TYR 12 HA -0.01 -0.02 0.30 -0.75 4.56 4.08 2dx4A8 TYR 12 HB2 0.00 0.16 0.26 -0.04 3.06 3.44 2dx4A8 TYR 12 HB3 0.05 0.09 0.04 -0.04 2.98 3.11 2dx4A8 TYR 12 HD2 0.15 0.04 0.03 -0.04 7.15 7.33 2dx4A8 TYR 12 HE2 0.07 -0.06 0.01 -0.04 6.85 6.83 2dx4A8 ILE 13 H -0.04 0.01 -0.63 -0.55 8.25 7.04 2dx4A8 ILE 13 HA -0.14 -0.05 0.25 -0.75 4.18 3.48 2dx4A8 ILE 13 HB -0.13 -0.17 0.13 -0.04 1.89 1.68 2dx4A8 ILE 13 HG12 -0.33 -0.04 0.09 -0.04 1.49 1.17 2dx4A8 ILE 13 HG13 -0.27 -0.10 -0.01 -0.04 1.21 0.80 2dx4A8 ILE 13 HG23 -0.13 0.05 -0.04 -0.04 0.93 0.78 2dx4A8 ILE 13 HD13 -0.53 0.06 -0.21 -0.04 0.88 0.15 2dx4A8 VAL 14 H -0.22 0.08 0.16 -0.55 8.24 7.71 2dx4A8 VAL 14 HA -0.44 0.26 0.91 -0.75 4.13 4.10 2dx4A8 VAL 14 HB -0.39 0.21 0.09 -0.04 2.12 1.98 2dx4A8 VAL 14 HG13 -0.70 -0.02 0.09 -0.04 0.97 0.30 2dx4A8 VAL 14 HG23 -1.68 -0.01 0.09 -0.04 0.95 -0.69 2dx4A8 HIS 15 H -0.85 0.09 0.08 -0.55 8.41 7.19 2dx4A8 HIS 15 HA 0.04 0.02 0.43 -0.75 4.63 4.36 2dx4A8 HIS 15 HB2 -0.14 -0.04 -0.17 -0.04 3.26 2.87 2dx4A8 HIS 15 HB3 -0.04 0.02 0.23 -0.04 3.20 3.37 2dx4A8 HIS 15 HD2 -0.03 -0.05 -0.05 -0.04 6.97 6.79 2dx4A8 HIS 15 HE1 0.07 -0.09 0.04 -0.04 7.75 7.73 2dx4A8 TRP 16 H -0.27 0.05 0.07 -0.55 7.97 7.28 2dx4A8 TRP 16 HA 0.04 0.13 0.37 -0.75 4.62 4.42 2dx4A8 TRP 16 HB2 -0.01 -0.05 0.06 -0.04 3.23 3.18 2dx4A8 TRP 16 HB3 0.03 -0.05 0.18 -0.04 3.23 3.35 2dx4A8 TRP 16 HD1 0.14 -0.23 -0.20 -0.04 7.22 6.89 2dx4A8 TRP 16 HE1 0.05 0.24 0.09 -0.04 10.20 10.54 2dx4A8 TRP 16 HE3 0.04 0.01 0.01 -0.04 7.59 7.61 2dx4A8 TRP 16 HZ2 -0.05 0.07 0.02 -0.04 7.44 7.45 2dx4A8 TRP 16 HZ3 0.02 0.02 -0.01 -0.04 7.13 7.12 2dx4A8 TRP 16 HH2 0.00 0.02 0.00 -0.04 7.19 7.18 2dx4A8 THR 17 H 0.25 0.01 0.14 -0.55 8.28 8.13 2dx4A8 THR 17 HA -0.00 0.16 0.52 -0.75 4.39 4.31 2dx4A8 THR 17 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 2dx4A8 THR 17 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 2dx4A8 ALA 18 H 0.06 -0.06 0.05 -0.55 8.40 7.91 2dx4A8 ALA 18 HA -0.08 0.26 0.28 -0.75 4.34 4.05 2dx4A8 ALA 18 HB3 -0.08 0.05 -0.06 -0.04 1.41 1.28