============================================================================= 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 2.158 0.266 7.646 -99.200 -91.000 TRP 4 1.040 -0.022 -3.713 -1.879 -99.200 -91.000 TRP6 4 1.020 -0.295 -5.924 -2.619 -99.200 -91.000 HIS 7 0.900 -7.915 3.420 -2.744 -99.200 -91.000 TYR 12 0.840 -1.445 4.479 1.323 -99.200 -91.000 HIS 15 0.900 3.324 -3.814 -6.179 -99.200 -91.000 TRP 16 1.040 5.250 -0.511 1.214 -99.200 -91.000 TRP6 16 1.020 7.225 0.363 0.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A9 ILE 1 HA -0.11 -0.17 0.19 -0.75 4.18 3.34 2dx4A9 ILE 1 HB -0.01 0.02 -0.04 -0.04 1.89 1.83 2dx4A9 ILE 1 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.45 2dx4A9 ILE 1 HG13 -0.01 0.02 0.05 -0.04 1.21 1.23 2dx4A9 ILE 1 HG23 -0.02 0.02 0.01 -0.04 0.93 0.91 2dx4A9 ILE 1 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 2dx4A9 ASN 2 H -0.12 -0.11 0.10 -0.55 8.53 7.85 2dx4A9 ASN 2 HA -0.48 0.19 0.49 -0.75 4.76 4.21 2dx4A9 ASN 2 HB2 0.10 -0.05 -0.06 -0.04 2.88 2.83 2dx4A9 ASN 2 HB3 -0.04 0.19 -0.11 -0.04 2.79 2.78 2dx4A9 ASN 2 HD21 0.12 0.01 -0.17 -0.04 7.03 6.96 2dx4A9 ASN 2 HD22 0.25 0.06 -0.05 -0.04 7.74 7.96 2dx4A9 TYR 3 H -0.27 0.21 0.08 -0.55 8.29 7.76 2dx4A9 TYR 3 HA 0.22 0.16 0.68 -0.75 4.56 4.86 2dx4A9 TYR 3 HB2 0.34 0.03 0.19 -0.04 3.06 3.57 2dx4A9 TYR 3 HB3 0.22 0.01 0.07 -0.04 2.98 3.23 2dx4A9 TYR 3 HD2 0.07 -0.05 -0.04 -0.04 7.15 7.09 2dx4A9 TYR 3 HE2 -0.04 -0.04 0.01 -0.04 6.85 6.73 2dx4A9 TRP 4 H 0.43 0.24 -0.46 -0.55 7.97 7.63 2dx4A9 TRP 4 HA 0.20 0.02 0.28 -0.75 4.62 4.37 2dx4A9 TRP 4 HB2 0.11 0.04 0.04 -0.04 3.23 3.38 2dx4A9 TRP 4 HB3 0.10 -0.10 0.14 -0.04 3.23 3.33 2dx4A9 TRP 4 HD1 -0.04 -0.04 -0.01 -0.04 7.22 7.10 2dx4A9 TRP 4 HE1 -0.26 0.48 0.10 -0.04 10.20 10.47 2dx4A9 TRP 4 HE3 0.06 -0.02 -0.00 -0.04 7.59 7.59 2dx4A9 TRP 4 HZ2 0.29 0.06 0.04 -0.04 7.44 7.78 2dx4A9 TRP 4 HZ3 0.05 0.00 -0.00 -0.04 7.13 7.14 2dx4A9 TRP 4 HH2 0.06 0.01 0.01 -0.04 7.19 7.23 2dx4A9 LEU 5 H 0.26 0.12 -0.06 -0.55 8.37 8.14 2dx4A9 LEU 5 HA 0.01 0.03 0.19 -0.75 4.35 3.83 2dx4A9 LEU 5 HB2 0.04 -0.03 -0.14 -0.04 1.64 1.47 2dx4A9 LEU 5 HB3 0.19 0.40 -0.36 -0.04 1.64 1.83 2dx4A9 LEU 5 HG -0.42 0.01 -0.01 -0.04 1.64 1.18 2dx4A9 LEU 5 HD13 -0.32 0.00 -0.07 -0.04 0.93 0.49 2dx4A9 LEU 5 HD23 -0.14 -0.03 0.02 -0.04 0.89 0.71 2dx4A9 ALA 6 H -0.28 -0.10 -0.76 -0.55 8.40 6.71 2dx4A9 ALA 6 HA -0.03 -0.04 0.12 -0.75 4.34 3.63 2dx4A9 ALA 6 HB3 -0.93 0.01 0.03 -0.04 1.41 0.48 2dx4A9 HIS 7 H 0.02 -0.07 0.06 -0.55 8.41 7.88 2dx4A9 HIS 7 HA -0.10 0.14 0.64 -0.75 4.63 4.55 2dx4A9 HIS 7 HB2 -0.09 0.01 0.07 -0.04 3.26 3.21 2dx4A9 HIS 7 HB3 -0.10 0.33 -0.19 -0.04 3.20 3.19 2dx4A9 HIS 7 HD2 -0.05 0.04 -0.08 -0.04 6.97 6.84 2dx4A9 HIS 7 HE1 -0.05 -0.00 0.10 -0.04 7.75 7.75 2dx4A9 ALA 8 H -0.34 0.18 -0.00 -0.55 8.40 7.69 2dx4A9 ALA 8 HA -0.23 0.14 0.36 -0.75 4.34 3.86 2dx4A9 ALA 8 HB3 -0.65 0.07 0.06 -0.04 1.41 0.85 2dx4A9 LYS 9 H -0.30 0.24 0.12 -0.55 8.42 7.92 2dx4A9 LYS 9 HA 0.11 0.10 0.37 -0.75 4.32 4.15 2dx4A9 LYS 9 HB2 0.17 -0.02 -0.01 -0.04 1.87 1.97 2dx4A9 LYS 9 HB3 0.35 0.03 0.20 -0.04 1.79 2.33 2dx4A9 LYS 9 HG2 0.09 0.01 0.10 -0.04 1.46 1.62 2dx4A9 LYS 9 HG3 -0.06 0.05 0.07 -0.04 1.46 1.49 2dx4A9 LYS 9 HD2 0.15 0.04 0.05 -0.04 1.69 1.88 2dx4A9 LYS 9 HD3 0.27 -0.01 0.18 -0.04 1.68 2.07 2dx4A9 LYS 9 HE2 0.09 0.02 -0.07 -0.04 2.99 2.99 2dx4A9 LYS 9 HE3 0.09 -0.02 -0.18 -0.04 2.99 2.84 2dx4A9 ALA 10 H -0.02 0.05 -0.36 -0.55 8.40 7.53 2dx4A9 ALA 10 HA 0.01 0.01 0.33 -0.75 4.34 3.93 2dx4A9 ALA 10 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 2dx4A9 GLY 11 H 0.08 0.27 -0.52 -0.55 8.43 7.72 2dx4A9 GLY 11 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 2dx4A9 GLY 11 HA3 0.00 0.09 0.47 -0.51 4.01 4.06 2dx4A9 TYR 12 H 0.18 0.70 0.18 -0.55 8.29 8.81 2dx4A9 TYR 12 HA 0.08 0.10 0.35 -0.75 4.56 4.34 2dx4A9 TYR 12 HB2 0.07 -0.04 -0.02 -0.04 3.06 3.04 2dx4A9 TYR 12 HB3 0.09 -0.07 -0.18 -0.04 2.98 2.78 2dx4A9 TYR 12 HD2 0.14 0.17 0.09 -0.04 7.15 7.50 2dx4A9 TYR 12 HE2 0.15 0.09 0.04 -0.04 6.85 7.09 2dx4A9 ILE 13 H 0.05 -0.02 -0.61 -0.55 8.25 7.12 2dx4A9 ILE 13 HA 0.05 -0.13 0.33 -0.75 4.18 3.68 2dx4A9 ILE 13 HB -0.04 -0.09 -0.05 -0.04 1.89 1.66 2dx4A9 ILE 13 HG12 -0.04 -0.04 -0.04 -0.04 1.49 1.33 2dx4A9 ILE 13 HG13 -0.03 -0.01 -0.06 -0.04 1.21 1.07 2dx4A9 ILE 13 HG23 -0.04 0.04 -0.01 -0.04 0.93 0.88 2dx4A9 ILE 13 HD13 -0.21 0.06 -0.28 -0.04 0.88 0.41 2dx4A9 VAL 14 H 0.23 0.01 0.26 -0.55 8.24 8.19 2dx4A9 VAL 14 HA -0.46 0.24 0.87 -0.75 4.13 4.03 2dx4A9 VAL 14 HB -0.20 0.31 0.02 -0.04 2.12 2.21 2dx4A9 VAL 14 HG13 -0.87 -0.06 -0.02 -0.04 0.97 -0.02 2dx4A9 VAL 14 HG23 -1.44 -0.01 0.05 -0.04 0.95 -0.49 2dx4A9 HIS 15 H -1.25 0.14 0.03 -0.55 8.41 6.78 2dx4A9 HIS 15 HA -0.91 0.07 0.54 -0.75 4.63 3.58 2dx4A9 HIS 15 HB2 -0.34 -0.03 0.01 -0.04 3.26 2.86 2dx4A9 HIS 15 HB3 -0.32 0.02 0.19 -0.04 3.20 3.06 2dx4A9 HIS 15 HD2 -0.10 -0.03 -0.12 -0.04 6.97 6.67 2dx4A9 HIS 15 HE1 0.34 -0.07 0.00 -0.04 7.75 7.98 2dx4A9 TRP 16 H -0.61 0.02 0.03 -0.55 7.97 6.85 2dx4A9 TRP 16 HA -0.12 0.18 0.53 -0.75 4.62 4.45 2dx4A9 TRP 16 HB2 -0.16 -0.08 0.03 -0.04 3.23 2.97 2dx4A9 TRP 16 HB3 -0.11 0.04 0.14 -0.04 3.23 3.25 2dx4A9 TRP 16 HD1 0.06 -0.07 -0.13 -0.04 7.22 7.04 2dx4A9 TRP 16 HE1 0.03 0.12 -0.01 -0.04 10.20 10.29 2dx4A9 TRP 16 HE3 -0.06 0.07 -0.03 -0.04 7.59 7.53 2dx4A9 TRP 16 HZ2 -0.03 0.05 -0.01 -0.04 7.44 7.41 2dx4A9 TRP 16 HZ3 -0.02 0.03 -0.03 -0.04 7.13 7.07 2dx4A9 TRP 16 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.14 2dx4A9 THR 17 H 0.14 0.26 0.00 -0.55 8.28 8.13 2dx4A9 THR 17 HA -0.07 0.04 0.61 -0.75 4.39 4.20 2dx4A9 THR 17 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 2dx4A9 THR 17 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.92 2dx4A9 ALA 18 H -0.03 0.10 0.01 -0.55 8.40 7.93 2dx4A9 ALA 18 HA -0.03 -0.05 0.28 -0.75 4.34 3.78 2dx4A9 ALA 18 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.36