============================================================================= 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 -0.785 -7.681 -5.404 -99.200 -91.000 TRP 4 1.040 -6.784 -4.605 -4.777 -99.200 -91.000 TRP6 4 1.020 -5.422 -3.386 -6.251 -99.200 -91.000 HIS 7 0.900 1.496 -6.247 -3.062 -99.200 -91.000 TYR 12 0.840 0.672 4.500 3.156 -99.200 -91.000 HIS 15 0.900 0.186 6.445 -4.124 -99.200 -91.000 TRP 16 1.040 4.338 8.737 3.170 -99.200 -91.000 TRP6 16 1.020 4.572 10.780 4.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A10 ILE 1 HA 0.00 -0.01 0.21 -0.75 4.18 3.63 2dx3A10 ILE 1 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 2dx3A10 ILE 1 HG12 -0.00 0.01 0.03 -0.04 1.49 1.48 2dx3A10 ILE 1 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.21 2dx3A10 ILE 1 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 2dx3A10 ILE 1 HD13 -0.01 0.00 0.02 -0.04 0.88 0.86 2dx3A10 ASN 2 H -0.03 0.31 0.08 -0.55 8.53 8.34 2dx3A10 ASN 2 HA -0.00 0.09 0.37 -0.75 4.76 4.47 2dx3A10 ASN 2 HB2 0.03 0.31 -0.38 -0.04 2.88 2.79 2dx3A10 ASN 2 HB3 0.04 -0.35 -0.12 -0.04 2.79 2.32 2dx3A10 ASN 2 HD21 0.06 0.17 0.10 -0.04 7.03 7.33 2dx3A10 ASN 2 HD22 0.11 0.00 0.08 -0.04 7.74 7.89 2dx3A10 TYR 3 H -0.07 0.21 0.18 -0.55 8.29 8.06 2dx3A10 TYR 3 HA -0.54 0.23 0.82 -0.75 4.56 4.31 2dx3A10 TYR 3 HB2 -0.43 0.06 0.08 -0.04 3.06 2.73 2dx3A10 TYR 3 HB3 -0.84 0.03 0.05 -0.04 2.98 2.18 2dx3A10 TYR 3 HD2 -0.71 -0.00 -0.01 -0.04 7.15 6.38 2dx3A10 TYR 3 HE2 -0.10 0.03 0.02 -0.04 6.85 6.76 2dx3A10 TRP 4 H 0.07 0.06 0.05 -0.55 7.97 7.61 2dx3A10 TRP 4 HA 0.08 0.20 0.87 -0.75 4.62 5.02 2dx3A10 TRP 4 HB2 0.03 0.02 0.11 -0.04 3.23 3.35 2dx3A10 TRP 4 HB3 0.04 0.10 0.03 -0.04 3.23 3.36 2dx3A10 TRP 4 HD1 0.02 0.02 0.03 -0.04 7.22 7.26 2dx3A10 TRP 4 HE1 0.00 0.05 -0.00 -0.04 10.20 10.21 2dx3A10 TRP 4 HE3 0.11 -0.09 0.12 -0.04 7.59 7.69 2dx3A10 TRP 4 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.42 2dx3A10 TRP 4 HZ3 0.13 0.03 0.00 -0.04 7.13 7.26 2dx3A10 TRP 4 HH2 0.07 0.03 -0.01 -0.04 7.19 7.24 2dx3A10 LEU 5 H 0.14 0.04 -0.11 -0.55 8.37 7.89 2dx3A10 LEU 5 HA 0.08 0.22 0.57 -0.75 4.35 4.47 2dx3A10 LEU 5 HB2 0.04 0.05 0.00 -0.04 1.64 1.69 2dx3A10 LEU 5 HB3 0.03 0.09 0.12 -0.04 1.64 1.83 2dx3A10 LEU 5 HG 0.05 0.09 -0.02 -0.04 1.64 1.72 2dx3A10 LEU 5 HD13 0.13 -0.03 -0.26 -0.04 0.93 0.72 2dx3A10 LEU 5 HD23 0.11 -0.00 0.01 -0.04 0.89 0.97 2dx3A10 ALA 6 H 0.03 -0.20 -1.03 -0.55 8.40 6.66 2dx3A10 ALA 6 HA -0.00 0.25 0.74 -0.75 4.34 4.57 2dx3A10 ALA 6 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.33 2dx3A10 HIS 7 H -0.05 0.19 -0.11 -0.55 8.41 7.90 2dx3A10 HIS 7 HA -0.10 0.18 0.82 -0.75 4.63 4.78 2dx3A10 HIS 7 HB2 -0.29 0.29 0.27 -0.04 3.26 3.49 2dx3A10 HIS 7 HB3 -0.14 0.02 0.11 -0.04 3.20 3.14 2dx3A10 HIS 7 HD2 -0.30 -0.13 -0.37 -0.04 6.97 6.13 2dx3A10 HIS 7 HE1 -0.48 0.02 0.02 -0.04 7.75 7.26 2dx3A10 ALA 8 H 0.22 0.10 0.10 -0.55 8.40 8.27 2dx3A10 ALA 8 HA 0.30 0.13 0.44 -0.75 4.34 4.47 2dx3A10 ALA 8 HB3 0.41 -0.03 0.19 -0.04 1.41 1.94 2dx3A10 LYS 9 H 0.07 -0.17 -0.82 -0.55 8.42 6.95 2dx3A10 LYS 9 HA -0.16 0.25 0.74 -0.75 4.32 4.39 2dx3A10 LYS 9 HB2 -0.02 -0.12 -0.28 -0.04 1.87 1.40 2dx3A10 LYS 9 HB3 -0.11 0.08 -0.22 -0.04 1.79 1.50 2dx3A10 LYS 9 HG2 -0.34 0.02 -0.02 -0.04 1.46 1.09 2dx3A10 LYS 9 HG3 -0.09 -0.01 -0.06 -0.04 1.46 1.26 2dx3A10 LYS 9 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 2dx3A10 LYS 9 HD3 -0.10 0.05 -0.10 -0.04 1.68 1.50 2dx3A10 LYS 9 HE2 -0.11 0.01 -0.04 -0.04 2.99 2.80 2dx3A10 LYS 9 HE3 -0.24 -0.00 -0.07 -0.04 2.99 2.64 2dx3A10 ALA 10 H -0.01 0.26 -0.21 -0.55 8.40 7.89 2dx3A10 ALA 10 HA -0.05 0.14 0.56 -0.75 4.34 4.24 2dx3A10 ALA 10 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 2dx3A10 GLY 11 H 0.11 0.35 -0.08 -0.55 8.43 8.26 2dx3A10 GLY 11 HA2 0.12 0.06 0.59 -0.51 4.01 4.26 2dx3A10 GLY 11 HA3 0.13 0.11 0.44 -0.51 4.01 4.18 2dx3A10 TYR 12 H 0.49 0.22 -1.23 -0.55 8.29 7.22 2dx3A10 TYR 12 HA 0.46 0.10 0.56 -0.75 4.56 4.92 2dx3A10 TYR 12 HB2 0.13 -0.05 0.14 -0.04 3.06 3.24 2dx3A10 TYR 12 HB3 0.14 0.14 -0.16 -0.04 2.98 3.06 2dx3A10 TYR 12 HD2 0.10 -0.07 -0.18 -0.04 7.15 6.96 2dx3A10 TYR 12 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.72 2dx3A10 ILE 13 H 0.29 0.12 -0.70 -0.55 8.25 7.41 2dx3A10 ILE 13 HA 0.28 0.05 0.92 -0.75 4.18 4.67 2dx3A10 ILE 13 HB 0.20 0.13 0.10 -0.04 1.89 2.28 2dx3A10 ILE 13 HG12 0.05 -0.02 -0.07 -0.04 1.49 1.40 2dx3A10 ILE 13 HG13 0.07 -0.01 0.02 -0.04 1.21 1.24 2dx3A10 ILE 13 HG23 0.47 0.06 -0.05 -0.04 0.93 1.36 2dx3A10 ILE 13 HD13 0.15 -0.05 0.13 -0.04 0.88 1.07 2dx3A10 VAL 14 H -0.03 0.15 -0.02 -0.55 8.24 7.80 2dx3A10 VAL 14 HA -0.13 0.07 0.27 -0.75 4.13 3.59 2dx3A10 VAL 14 HB -0.29 0.01 -0.00 -0.04 2.12 1.80 2dx3A10 VAL 14 HG13 -0.08 0.00 0.06 -0.04 0.97 0.92 2dx3A10 VAL 14 HG23 -0.51 -0.04 0.10 -0.04 0.95 0.46 2dx3A10 HIS 15 H -0.11 -0.07 -0.74 -0.55 8.41 6.94 2dx3A10 HIS 15 HA 0.00 0.18 0.73 -0.75 4.63 4.78 2dx3A10 HIS 15 HB2 0.05 0.05 -0.11 -0.04 3.26 3.21 2dx3A10 HIS 15 HB3 0.03 -0.01 0.01 -0.04 3.20 3.19 2dx3A10 HIS 15 HD2 0.05 0.01 -0.07 -0.04 6.97 6.91 2dx3A10 HIS 15 HE1 0.16 0.10 0.03 -0.04 7.75 8.00 2dx3A10 TRP 16 H 0.23 -0.05 -0.22 -0.55 7.97 7.39 2dx3A10 TRP 16 HA -0.07 0.03 0.50 -0.75 4.62 4.33 2dx3A10 TRP 16 HB2 -0.29 -0.04 0.15 -0.04 3.23 3.01 2dx3A10 TRP 16 HB3 -0.38 0.27 0.44 -0.04 3.23 3.51 2dx3A10 TRP 16 HD1 -0.20 0.01 0.08 -0.04 7.22 7.06 2dx3A10 TRP 16 HE1 -0.01 -0.02 -0.07 -0.04 10.20 10.05 2dx3A10 TRP 16 HE3 -0.07 0.03 -0.03 -0.04 7.59 7.48 2dx3A10 TRP 16 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 2dx3A10 TRP 16 HZ3 -0.03 -0.01 -0.03 -0.04 7.13 7.02 2dx3A10 TRP 16 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 2dx3A10 THR 17 H -0.73 0.13 0.27 -0.55 8.28 7.40 2dx3A10 THR 17 HA -0.64 0.15 0.41 -0.75 4.39 3.56 2dx3A10 THR 17 HB -3.66 0.02 -0.37 -0.04 4.32 0.27 2dx3A10 THR 17 HG23 -0.64 -0.06 -0.12 -0.04 1.22 0.36 2dx3A10 ALA 18 H -0.37 0.09 0.02 -0.55 8.40 7.59 2dx3A10 ALA 18 HA -0.09 0.08 0.16 -0.75 4.34 3.74 2dx3A10 ALA 18 HB3 -0.10 0.03 -0.13 -0.04 1.41 1.17