============================================================================= 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 -0.434 -8.239 -4.984 -99.200 -91.000 TRP 4 1.040 -6.412 -5.140 -4.863 -99.200 -91.000 TRP6 4 1.020 -4.961 -4.026 -6.334 -99.200 -91.000 HIS 7 0.900 1.893 -6.640 -2.910 -99.200 -91.000 TYR 12 0.840 1.164 4.231 3.125 -99.200 -91.000 HIS 15 0.900 -0.333 6.780 -3.634 -99.200 -91.000 TRP 16 1.040 4.564 8.044 3.555 -99.200 -91.000 TRP6 16 1.020 4.675 9.816 5.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A9 ILE 1 HA 0.00 -0.01 0.18 -0.75 4.18 3.60 2dx3A9 ILE 1 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 2dx3A9 ILE 1 HG12 -0.01 -0.00 0.04 -0.04 1.49 1.48 2dx3A9 ILE 1 HG13 -0.01 0.05 0.05 -0.04 1.21 1.25 2dx3A9 ILE 1 HG23 0.01 0.04 -0.02 -0.04 0.93 0.92 2dx3A9 ILE 1 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86 2dx3A9 ASN 2 H -0.01 0.29 0.04 -0.55 8.53 8.31 2dx3A9 ASN 2 HA 0.00 0.21 0.57 -0.75 4.76 4.79 2dx3A9 ASN 2 HB2 0.06 0.22 -0.26 -0.04 2.88 2.87 2dx3A9 ASN 2 HB3 0.10 -0.33 0.01 -0.04 2.79 2.54 2dx3A9 ASN 2 HD21 0.30 -0.02 0.00 -0.04 7.03 7.27 2dx3A9 ASN 2 HD22 0.43 0.11 0.03 -0.04 7.74 8.27 2dx3A9 TYR 3 H -0.05 0.28 0.15 -0.55 8.29 8.12 2dx3A9 TYR 3 HA -0.45 0.13 0.42 -0.75 4.56 3.90 2dx3A9 TYR 3 HB2 -0.40 0.07 0.15 -0.04 3.06 2.84 2dx3A9 TYR 3 HB3 -0.77 0.03 0.06 -0.04 2.98 2.25 2dx3A9 TYR 3 HD2 -0.71 -0.00 -0.06 -0.04 7.15 6.34 2dx3A9 TYR 3 HE2 -0.12 0.03 0.02 -0.04 6.85 6.74 2dx3A9 TRP 4 H 0.08 0.07 -0.35 -0.55 7.97 7.22 2dx3A9 TRP 4 HA 0.09 0.14 0.71 -0.75 4.62 4.81 2dx3A9 TRP 4 HB2 0.03 0.01 0.05 -0.04 3.23 3.28 2dx3A9 TRP 4 HB3 0.04 0.09 0.01 -0.04 3.23 3.33 2dx3A9 TRP 4 HD1 0.02 0.02 0.01 -0.04 7.22 7.24 2dx3A9 TRP 4 HE1 -0.00 0.04 -0.00 -0.04 10.20 10.19 2dx3A9 TRP 4 HE3 0.11 -0.08 0.10 -0.04 7.59 7.68 2dx3A9 TRP 4 HZ2 -0.00 0.03 -0.01 -0.04 7.44 7.41 2dx3A9 TRP 4 HZ3 0.13 0.03 -0.00 -0.04 7.13 7.24 2dx3A9 TRP 4 HH2 0.06 0.03 -0.01 -0.04 7.19 7.23 2dx3A9 LEU 5 H 0.14 0.05 -0.22 -0.55 8.37 7.79 2dx3A9 LEU 5 HA 0.08 0.19 0.61 -0.75 4.35 4.47 2dx3A9 LEU 5 HB2 0.05 -0.03 0.09 -0.04 1.64 1.71 2dx3A9 LEU 5 HB3 0.03 0.07 0.17 -0.04 1.64 1.87 2dx3A9 LEU 5 HG 0.05 0.07 -0.02 -0.04 1.64 1.70 2dx3A9 LEU 5 HD13 0.12 -0.04 -0.31 -0.04 0.93 0.66 2dx3A9 LEU 5 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 2dx3A9 ALA 6 H 0.02 -0.16 -0.92 -0.55 8.40 6.79 2dx3A9 ALA 6 HA -0.02 0.22 0.81 -0.75 4.34 4.60 2dx3A9 ALA 6 HB3 -0.10 0.01 -0.03 -0.04 1.41 1.25 2dx3A9 HIS 7 H -0.06 0.37 0.08 -0.55 8.41 8.26 2dx3A9 HIS 7 HA -0.10 0.17 0.85 -0.75 4.63 4.80 2dx3A9 HIS 7 HB2 -0.23 0.19 0.26 -0.04 3.26 3.45 2dx3A9 HIS 7 HB3 -0.10 0.01 0.10 -0.04 3.20 3.17 2dx3A9 HIS 7 HD2 -0.33 -0.11 -0.38 -0.04 6.97 6.12 2dx3A9 HIS 7 HE1 -0.40 0.02 0.01 -0.04 7.75 7.34 2dx3A9 ALA 8 H 0.23 0.18 0.17 -0.55 8.40 8.43 2dx3A9 ALA 8 HA 0.28 0.11 0.40 -0.75 4.34 4.37 2dx3A9 ALA 8 HB3 0.37 -0.02 0.19 -0.04 1.41 1.90 2dx3A9 LYS 9 H 0.06 -0.13 -0.95 -0.55 8.42 6.84 2dx3A9 LYS 9 HA -0.15 0.23 0.74 -0.75 4.32 4.39 2dx3A9 LYS 9 HB2 -0.04 -0.11 -0.33 -0.04 1.87 1.34 2dx3A9 LYS 9 HB3 -0.15 0.09 -0.18 -0.04 1.79 1.50 2dx3A9 LYS 9 HG2 -0.31 0.01 -0.01 -0.04 1.46 1.11 2dx3A9 LYS 9 HG3 -0.08 -0.00 -0.07 -0.04 1.46 1.27 2dx3A9 LYS 9 HD2 -0.09 0.10 -0.07 -0.04 1.69 1.59 2dx3A9 LYS 9 HD3 -0.13 -0.01 -0.04 -0.04 1.68 1.46 2dx3A9 LYS 9 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.84 2dx3A9 LYS 9 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 2dx3A9 ALA 10 H -0.04 0.25 -0.15 -0.55 8.40 7.91 2dx3A9 ALA 10 HA -0.11 0.13 0.55 -0.75 4.34 4.15 2dx3A9 ALA 10 HB3 -0.04 0.10 0.16 -0.04 1.41 1.59 2dx3A9 GLY 11 H 0.10 0.67 0.03 -0.55 8.43 8.68 2dx3A9 GLY 11 HA2 0.15 0.07 0.59 -0.51 4.01 4.31 2dx3A9 GLY 11 HA3 0.14 0.07 0.39 -0.51 4.01 4.11 2dx3A9 TYR 12 H 0.47 0.26 -1.20 -0.55 8.29 7.27 2dx3A9 TYR 12 HA 0.39 0.11 0.55 -0.75 4.56 4.85 2dx3A9 TYR 12 HB2 0.09 -0.05 0.16 -0.04 3.06 3.22 2dx3A9 TYR 12 HB3 0.11 0.15 -0.07 -0.04 2.98 3.13 2dx3A9 TYR 12 HD2 0.09 -0.08 -0.14 -0.04 7.15 6.98 2dx3A9 TYR 12 HE2 -0.07 -0.05 -0.01 -0.04 6.85 6.69 2dx3A9 ILE 13 H 0.37 0.17 -0.65 -0.55 8.25 7.60 2dx3A9 ILE 13 HA 0.28 -0.03 0.75 -0.75 4.18 4.43 2dx3A9 ILE 13 HB 0.27 0.16 0.20 -0.04 1.89 2.47 2dx3A9 ILE 13 HG12 0.05 0.06 -0.31 -0.04 1.49 1.25 2dx3A9 ILE 13 HG13 0.11 -0.05 0.02 -0.04 1.21 1.26 2dx3A9 ILE 13 HG23 0.51 0.01 0.05 -0.04 0.93 1.46 2dx3A9 ILE 13 HD13 0.15 0.03 0.05 -0.04 0.88 1.06 2dx3A9 VAL 14 H 0.07 0.23 -0.17 -0.55 8.24 7.82 2dx3A9 VAL 14 HA -0.11 0.08 0.26 -0.75 4.13 3.61 2dx3A9 VAL 14 HB -0.50 0.03 0.03 -0.04 2.12 1.65 2dx3A9 VAL 14 HG13 -0.24 -0.00 0.01 -0.04 0.97 0.70 2dx3A9 VAL 14 HG23 -0.02 0.03 0.06 -0.04 0.95 0.97 2dx3A9 HIS 15 H 0.14 -0.07 -0.91 -0.55 8.41 7.02 2dx3A9 HIS 15 HA -0.02 0.21 0.85 -0.75 4.63 4.91 2dx3A9 HIS 15 HB2 0.02 0.04 -0.08 -0.04 3.26 3.21 2dx3A9 HIS 15 HB3 0.02 -0.01 0.01 -0.04 3.20 3.17 2dx3A9 HIS 15 HD2 0.03 0.01 -0.08 -0.04 6.97 6.88 2dx3A9 HIS 15 HE1 0.13 0.07 0.02 -0.04 7.75 7.93 2dx3A9 TRP 16 H 0.18 0.15 0.04 -0.55 7.97 7.80 2dx3A9 TRP 16 HA -0.13 0.03 0.47 -0.75 4.62 4.24 2dx3A9 TRP 16 HB2 -0.50 -0.03 0.13 -0.04 3.23 2.79 2dx3A9 TRP 16 HB3 -0.63 0.23 0.34 -0.04 3.23 3.12 2dx3A9 TRP 16 HD1 -0.13 -0.00 0.09 -0.04 7.22 7.13 2dx3A9 TRP 16 HE1 0.03 -0.02 -0.04 -0.04 10.20 10.13 2dx3A9 TRP 16 HE3 -0.09 0.02 -0.02 -0.04 7.59 7.46 2dx3A9 TRP 16 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.34 2dx3A9 TRP 16 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 2dx3A9 TRP 16 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.10 2dx3A9 THR 17 H -0.72 0.16 0.26 -0.55 8.28 7.43 2dx3A9 THR 17 HA -0.66 0.15 0.52 -0.75 4.39 3.65 2dx3A9 THR 17 HB -3.74 0.01 -0.32 -0.04 4.32 0.24 2dx3A9 THR 17 HG23 -0.51 -0.03 -0.15 -0.04 1.22 0.49 2dx3A9 ALA 18 H -0.33 0.09 0.02 -0.55 8.40 7.64 2dx3A9 ALA 18 HA -0.10 0.06 0.16 -0.75 4.34 3.71 2dx3A9 ALA 18 HB3 -0.09 0.07 -0.09 -0.04 1.41 1.26