============================================================================= 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 -0.571 -8.224 -4.103 -99.200 -91.000 TRP 4 1.040 -6.396 -4.834 -4.721 -99.200 -91.000 TRP6 4 1.020 -4.786 -3.966 -6.193 -99.200 -91.000 HIS 7 0.900 1.598 -6.570 -1.797 -99.200 -91.000 TYR 12 0.840 0.588 5.028 2.754 -99.200 -91.000 HIS 15 0.900 0.234 6.728 -4.399 -99.200 -91.000 TRP 16 1.040 4.085 8.723 3.249 -99.200 -91.000 TRP6 16 1.020 4.067 10.679 4.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A7 ILE 1 HA -0.01 -0.03 0.18 -0.75 4.18 3.57 2dx3A7 ILE 1 HB -0.01 0.02 0.05 -0.04 1.89 1.91 2dx3A7 ILE 1 HG12 -0.02 -0.10 0.01 -0.04 1.49 1.34 2dx3A7 ILE 1 HG13 -0.01 0.03 0.06 -0.04 1.21 1.25 2dx3A7 ILE 1 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2dx3A7 ILE 1 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 2dx3A7 ASN 2 H -0.03 0.24 0.10 -0.55 8.53 8.29 2dx3A7 ASN 2 HA -0.00 0.07 0.37 -0.75 4.76 4.44 2dx3A7 ASN 2 HB2 0.01 0.18 -0.47 -0.04 2.88 2.56 2dx3A7 ASN 2 HB3 0.02 -0.38 -0.12 -0.04 2.79 2.27 2dx3A7 ASN 2 HD21 0.03 0.19 0.08 -0.04 7.03 7.29 2dx3A7 ASN 2 HD22 0.05 -0.06 0.10 -0.04 7.74 7.79 2dx3A7 TYR 3 H -0.07 0.14 0.21 -0.55 8.29 8.01 2dx3A7 TYR 3 HA -0.51 0.27 0.94 -0.75 4.56 4.51 2dx3A7 TYR 3 HB2 -0.43 0.05 0.01 -0.04 3.06 2.66 2dx3A7 TYR 3 HB3 -0.83 0.04 0.04 -0.04 2.98 2.18 2dx3A7 TYR 3 HD2 -0.72 -0.00 -0.04 -0.04 7.15 6.35 2dx3A7 TYR 3 HE2 -0.12 0.03 0.02 -0.04 6.85 6.74 2dx3A7 TRP 4 H 0.07 0.04 0.17 -0.55 7.97 7.71 2dx3A7 TRP 4 HA 0.08 0.19 0.84 -0.75 4.62 4.98 2dx3A7 TRP 4 HB2 0.03 0.02 0.14 -0.04 3.23 3.38 2dx3A7 TRP 4 HB3 0.04 0.11 0.05 -0.04 3.23 3.38 2dx3A7 TRP 4 HD1 0.02 0.03 0.04 -0.04 7.22 7.28 2dx3A7 TRP 4 HE1 0.00 0.05 0.00 -0.04 10.20 10.21 2dx3A7 TRP 4 HE3 0.11 -0.09 0.12 -0.04 7.59 7.69 2dx3A7 TRP 4 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 2dx3A7 TRP 4 HZ3 0.13 0.03 0.00 -0.04 7.13 7.25 2dx3A7 TRP 4 HH2 0.06 0.04 -0.01 -0.04 7.19 7.24 2dx3A7 LEU 5 H 0.14 0.05 -0.05 -0.55 8.37 7.96 2dx3A7 LEU 5 HA 0.07 0.23 0.57 -0.75 4.35 4.47 2dx3A7 LEU 5 HB2 0.04 0.05 0.03 -0.04 1.64 1.72 2dx3A7 LEU 5 HB3 0.02 0.09 0.12 -0.04 1.64 1.84 2dx3A7 LEU 5 HG 0.05 0.09 -0.01 -0.04 1.64 1.74 2dx3A7 LEU 5 HD13 0.13 -0.03 -0.25 -0.04 0.93 0.73 2dx3A7 LEU 5 HD23 0.11 -0.02 0.04 -0.04 0.89 0.97 2dx3A7 ALA 6 H 0.02 -0.18 -1.06 -0.55 8.40 6.64 2dx3A7 ALA 6 HA -0.01 0.26 0.72 -0.75 4.34 4.56 2dx3A7 ALA 6 HB3 -0.06 0.05 -0.09 -0.04 1.41 1.27 2dx3A7 HIS 7 H -0.05 0.22 -0.08 -0.55 8.41 7.96 2dx3A7 HIS 7 HA -0.11 0.19 0.84 -0.75 4.63 4.80 2dx3A7 HIS 7 HB2 -0.30 0.27 0.27 -0.04 3.26 3.46 2dx3A7 HIS 7 HB3 -0.14 0.02 0.10 -0.04 3.20 3.14 2dx3A7 HIS 7 HD2 -0.31 -0.13 -0.40 -0.04 6.97 6.09 2dx3A7 HIS 7 HE1 -0.41 0.02 0.02 -0.04 7.75 7.33 2dx3A7 ALA 8 H 0.22 0.11 0.13 -0.55 8.40 8.31 2dx3A7 ALA 8 HA 0.29 0.13 0.45 -0.75 4.34 4.45 2dx3A7 ALA 8 HB3 0.41 -0.03 0.20 -0.04 1.41 1.94 2dx3A7 LYS 9 H 0.06 -0.16 -0.83 -0.55 8.42 6.93 2dx3A7 LYS 9 HA -0.16 0.24 0.74 -0.75 4.32 4.39 2dx3A7 LYS 9 HB2 -0.21 0.06 -0.08 -0.04 1.87 1.60 2dx3A7 LYS 9 HB3 -0.04 -0.05 -0.21 -0.04 1.79 1.44 2dx3A7 LYS 9 HG2 -0.06 0.27 -0.40 -0.04 1.46 1.23 2dx3A7 LYS 9 HG3 -0.04 -0.19 -0.35 -0.04 1.46 0.84 2dx3A7 LYS 9 HD2 -0.11 0.01 -0.16 -0.04 1.69 1.38 2dx3A7 LYS 9 HD3 -0.29 -0.01 -0.59 -0.04 1.68 0.74 2dx3A7 LYS 9 HE2 -0.14 -0.02 -0.09 -0.04 2.99 2.70 2dx3A7 LYS 9 HE3 -0.09 0.07 -0.05 -0.04 2.99 2.88 2dx3A7 ALA 10 H -0.03 0.20 -0.24 -0.55 8.40 7.79 2dx3A7 ALA 10 HA -0.08 0.14 0.56 -0.75 4.34 4.21 2dx3A7 ALA 10 HB3 -0.03 0.08 0.14 -0.04 1.41 1.56 2dx3A7 GLY 11 H 0.11 0.50 -0.05 -0.55 8.43 8.45 2dx3A7 GLY 11 HA2 0.15 0.08 0.58 -0.51 4.01 4.31 2dx3A7 GLY 11 HA3 0.14 0.10 0.41 -0.51 4.01 4.15 2dx3A7 TYR 12 H 0.49 0.23 -1.22 -0.55 8.29 7.24 2dx3A7 TYR 12 HA 0.39 0.11 0.54 -0.75 4.56 4.85 2dx3A7 TYR 12 HB2 0.09 -0.05 0.15 -0.04 3.06 3.21 2dx3A7 TYR 12 HB3 0.11 0.14 -0.11 -0.04 2.98 3.08 2dx3A7 TYR 12 HD2 0.09 -0.07 -0.15 -0.04 7.15 6.97 2dx3A7 TYR 12 HE2 -0.07 -0.04 -0.01 -0.04 6.85 6.69 2dx3A7 ILE 13 H 0.35 0.18 -0.66 -0.55 8.25 7.57 2dx3A7 ILE 13 HA 0.25 -0.03 0.75 -0.75 4.18 4.40 2dx3A7 ILE 13 HB 0.25 0.17 0.20 -0.04 1.89 2.47 2dx3A7 ILE 13 HG12 0.05 0.04 -0.32 -0.04 1.49 1.22 2dx3A7 ILE 13 HG13 0.11 -0.03 0.02 -0.04 1.21 1.27 2dx3A7 ILE 13 HG23 0.50 0.01 0.04 -0.04 0.93 1.43 2dx3A7 ILE 13 HD13 0.14 0.04 0.05 -0.04 0.88 1.07 2dx3A7 VAL 14 H 0.06 0.24 -0.18 -0.55 8.24 7.81 2dx3A7 VAL 14 HA -0.12 0.07 0.27 -0.75 4.13 3.60 2dx3A7 VAL 14 HB -0.58 0.02 0.01 -0.04 2.12 1.53 2dx3A7 VAL 14 HG13 -0.20 -0.01 0.03 -0.04 0.97 0.76 2dx3A7 VAL 14 HG23 -0.02 0.07 0.08 -0.04 0.95 1.04 2dx3A7 HIS 15 H 0.14 -0.07 -0.90 -0.55 8.41 7.03 2dx3A7 HIS 15 HA -0.02 0.21 0.85 -0.75 4.63 4.91 2dx3A7 HIS 15 HB2 0.03 0.04 -0.08 -0.04 3.26 3.21 2dx3A7 HIS 15 HB3 0.02 -0.01 0.01 -0.04 3.20 3.17 2dx3A7 HIS 15 HD2 0.03 0.01 -0.08 -0.04 6.97 6.88 2dx3A7 HIS 15 HE1 0.14 0.07 0.02 -0.04 7.75 7.93 2dx3A7 TRP 16 H 0.17 0.15 0.04 -0.55 7.97 7.78 2dx3A7 TRP 16 HA -0.13 0.03 0.47 -0.75 4.62 4.24 2dx3A7 TRP 16 HB2 -0.50 -0.03 0.13 -0.04 3.23 2.79 2dx3A7 TRP 16 HB3 -0.65 0.22 0.33 -0.04 3.23 3.10 2dx3A7 TRP 16 HD1 -0.15 -0.00 0.08 -0.04 7.22 7.11 2dx3A7 TRP 16 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 2dx3A7 TRP 16 HE3 -0.09 0.02 -0.02 -0.04 7.59 7.46 2dx3A7 TRP 16 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 2dx3A7 TRP 16 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 2dx3A7 TRP 16 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.10 2dx3A7 THR 17 H -0.73 0.17 0.26 -0.55 8.28 7.42 2dx3A7 THR 17 HA -0.66 0.14 0.52 -0.75 4.39 3.63 2dx3A7 THR 17 HB -3.74 0.01 -0.32 -0.04 4.32 0.24 2dx3A7 THR 17 HG23 -0.52 -0.02 -0.15 -0.04 1.22 0.49 2dx3A7 ALA 18 H -0.33 0.09 0.02 -0.55 8.40 7.63 2dx3A7 ALA 18 HA -0.10 0.06 0.16 -0.75 4.34 3.70 2dx3A7 ALA 18 HB3 -0.09 0.07 -0.23 -0.04 1.41 1.11