============================================================================= 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 -0.872 -7.719 -5.357 -99.200 -91.000 TRP 4 1.040 -6.670 -4.614 -4.915 -99.200 -91.000 TRP6 4 1.020 -5.257 -3.310 -6.262 -99.200 -91.000 HIS 7 0.900 1.326 -6.301 -2.885 -99.200 -91.000 TYR 12 0.840 0.731 4.572 3.145 -99.200 -91.000 HIS 15 0.900 -0.059 6.453 -4.060 -99.200 -91.000 TRP 16 1.040 4.271 8.693 3.156 -99.200 -91.000 TRP6 16 1.020 4.788 10.788 4.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A3 ILE 1 HA 0.00 -0.01 0.16 -0.75 4.18 3.58 2dx3A3 ILE 1 HB -0.00 0.02 0.03 -0.04 1.89 1.90 2dx3A3 ILE 1 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.36 2dx3A3 ILE 1 HG13 -0.01 0.04 0.07 -0.04 1.21 1.27 2dx3A3 ILE 1 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.67 2dx3A3 ILE 1 HD13 -0.01 0.01 0.01 -0.04 0.88 0.86 2dx3A3 ASN 2 H -0.01 0.28 0.04 -0.55 8.53 8.29 2dx3A3 ASN 2 HA 0.00 0.24 0.66 -0.75 4.76 4.90 2dx3A3 ASN 2 HB2 0.06 0.08 -0.07 -0.04 2.88 2.91 2dx3A3 ASN 2 HB3 0.12 -0.41 0.04 -0.04 2.79 2.50 2dx3A3 ASN 2 HD21 0.09 0.09 0.05 -0.04 7.03 7.22 2dx3A3 ASN 2 HD22 0.16 -0.15 0.08 -0.04 7.74 7.78 2dx3A3 TYR 3 H -0.04 0.28 0.15 -0.55 8.29 8.13 2dx3A3 TYR 3 HA -0.59 0.13 0.45 -0.75 4.56 3.79 2dx3A3 TYR 3 HB2 -0.40 0.07 0.14 -0.04 3.06 2.83 2dx3A3 TYR 3 HB3 -0.76 0.03 0.04 -0.04 2.98 2.26 2dx3A3 TYR 3 HD2 -0.75 -0.00 -0.04 -0.04 7.15 6.32 2dx3A3 TYR 3 HE2 -0.12 0.03 0.02 -0.04 6.85 6.74 2dx3A3 TRP 4 H 0.09 0.05 -0.32 -0.55 7.97 7.24 2dx3A3 TRP 4 HA 0.08 0.18 0.82 -0.75 4.62 4.95 2dx3A3 TRP 4 HB2 0.03 0.01 0.06 -0.04 3.23 3.29 2dx3A3 TRP 4 HB3 0.04 0.09 0.01 -0.04 3.23 3.33 2dx3A3 TRP 4 HD1 0.02 0.02 0.00 -0.04 7.22 7.23 2dx3A3 TRP 4 HE1 -0.00 0.04 -0.01 -0.04 10.20 10.19 2dx3A3 TRP 4 HE3 0.11 -0.09 0.10 -0.04 7.59 7.68 2dx3A3 TRP 4 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.42 2dx3A3 TRP 4 HZ3 0.14 0.03 -0.01 -0.04 7.13 7.25 2dx3A3 TRP 4 HH2 0.08 0.03 -0.01 -0.04 7.19 7.25 2dx3A3 LEU 5 H 0.14 0.01 -0.18 -0.55 8.37 7.78 2dx3A3 LEU 5 HA 0.09 0.21 0.61 -0.75 4.35 4.50 2dx3A3 LEU 5 HB2 0.05 -0.02 0.09 -0.04 1.64 1.73 2dx3A3 LEU 5 HB3 0.03 0.08 0.17 -0.04 1.64 1.89 2dx3A3 LEU 5 HG 0.05 0.08 -0.01 -0.04 1.64 1.72 2dx3A3 LEU 5 HD13 0.12 -0.04 -0.29 -0.04 0.93 0.68 2dx3A3 LEU 5 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 2dx3A3 ALA 6 H 0.04 -0.19 -0.92 -0.55 8.40 6.78 2dx3A3 ALA 6 HA 0.01 0.21 0.72 -0.75 4.34 4.53 2dx3A3 ALA 6 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 2dx3A3 HIS 7 H -0.05 0.27 -0.02 -0.55 8.41 8.07 2dx3A3 HIS 7 HA -0.09 0.16 0.79 -0.75 4.63 4.74 2dx3A3 HIS 7 HB2 -0.29 0.29 0.27 -0.04 3.26 3.49 2dx3A3 HIS 7 HB3 -0.16 0.01 0.12 -0.04 3.20 3.12 2dx3A3 HIS 7 HD2 -0.28 -0.13 -0.35 -0.04 6.97 6.17 2dx3A3 HIS 7 HE1 -0.60 0.02 0.01 -0.04 7.75 7.13 2dx3A3 ALA 8 H 0.23 0.13 0.09 -0.55 8.40 8.30 2dx3A3 ALA 8 HA 0.31 0.13 0.46 -0.75 4.34 4.49 2dx3A3 ALA 8 HB3 0.40 -0.02 0.18 -0.04 1.41 1.93 2dx3A3 LYS 9 H 0.08 -0.15 -0.78 -0.55 8.42 7.01 2dx3A3 LYS 9 HA -0.17 0.25 0.76 -0.75 4.32 4.41 2dx3A3 LYS 9 HB2 -0.02 -0.12 -0.28 -0.04 1.87 1.41 2dx3A3 LYS 9 HB3 -0.11 0.08 -0.16 -0.04 1.79 1.56 2dx3A3 LYS 9 HG2 -0.25 0.04 0.02 -0.04 1.46 1.23 2dx3A3 LYS 9 HG3 -0.06 -0.02 -0.07 -0.04 1.46 1.26 2dx3A3 LYS 9 HD2 -0.08 0.00 -0.04 -0.04 1.69 1.54 2dx3A3 LYS 9 HD3 -0.11 0.02 -0.09 -0.04 1.68 1.46 2dx3A3 LYS 9 HE2 -0.29 0.01 -0.07 -0.04 2.99 2.59 2dx3A3 LYS 9 HE3 -0.21 0.00 -0.02 -0.04 2.99 2.72 2dx3A3 ALA 10 H 0.01 0.31 -0.14 -0.55 8.40 8.04 2dx3A3 ALA 10 HA -0.00 0.16 0.60 -0.75 4.34 4.34 2dx3A3 ALA 10 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 2dx3A3 GLY 11 H 0.12 0.30 -0.07 -0.55 8.43 8.23 2dx3A3 GLY 11 HA2 0.11 0.05 0.56 -0.51 4.01 4.22 2dx3A3 GLY 11 HA3 0.12 0.12 0.44 -0.51 4.01 4.18 2dx3A3 TYR 12 H 0.50 0.21 -1.23 -0.55 8.29 7.21 2dx3A3 TYR 12 HA 0.45 0.08 0.56 -0.75 4.56 4.89 2dx3A3 TYR 12 HB2 0.17 -0.04 0.14 -0.04 3.06 3.28 2dx3A3 TYR 12 HB3 0.16 0.14 -0.19 -0.04 2.98 3.06 2dx3A3 TYR 12 HD2 0.12 -0.07 -0.18 -0.04 7.15 6.97 2dx3A3 TYR 12 HE2 0.04 -0.04 -0.00 -0.04 6.85 6.80 2dx3A3 ILE 13 H 0.22 0.18 -0.77 -0.55 8.25 7.33 2dx3A3 ILE 13 HA 0.14 0.11 0.90 -0.75 4.18 4.58 2dx3A3 ILE 13 HB -0.03 0.04 -0.21 -0.04 1.89 1.65 2dx3A3 ILE 13 HG12 0.09 0.01 -0.01 -0.04 1.49 1.55 2dx3A3 ILE 13 HG13 0.20 0.18 0.06 -0.04 1.21 1.61 2dx3A3 ILE 13 HG23 0.41 0.07 0.01 -0.04 0.93 1.38 2dx3A3 ILE 13 HD13 -0.01 -0.05 -0.25 -0.04 0.88 0.53 2dx3A3 VAL 14 H -0.08 0.25 -0.07 -0.55 8.24 7.79 2dx3A3 VAL 14 HA -0.15 0.08 0.34 -0.75 4.13 3.65 2dx3A3 VAL 14 HB -0.26 0.02 -0.00 -0.04 2.12 1.84 2dx3A3 VAL 14 HG13 -0.08 -0.00 0.03 -0.04 0.97 0.87 2dx3A3 VAL 14 HG23 -0.65 0.01 0.10 -0.04 0.95 0.37 2dx3A3 HIS 15 H -0.21 0.00 -0.41 -0.55 8.41 7.26 2dx3A3 HIS 15 HA 0.01 0.20 0.69 -0.75 4.63 4.78 2dx3A3 HIS 15 HB2 0.06 0.05 -0.10 -0.04 3.26 3.24 2dx3A3 HIS 15 HB3 0.04 0.01 0.03 -0.04 3.20 3.24 2dx3A3 HIS 15 HD2 0.05 0.02 -0.06 -0.04 6.97 6.94 2dx3A3 HIS 15 HE1 0.16 0.07 0.02 -0.04 7.75 7.96 2dx3A3 TRP 16 H 0.16 -0.13 -0.46 -0.55 7.97 6.99 2dx3A3 TRP 16 HA -0.07 0.12 0.71 -0.75 4.62 4.63 2dx3A3 TRP 16 HB2 -0.26 -0.03 0.10 -0.04 3.23 3.00 2dx3A3 TRP 16 HB3 -0.39 0.28 0.35 -0.04 3.23 3.43 2dx3A3 TRP 16 HD1 -0.34 -0.02 0.13 -0.04 7.22 6.95 2dx3A3 TRP 16 HE1 -0.02 -0.04 0.01 -0.04 10.20 10.11 2dx3A3 TRP 16 HE3 -0.06 0.02 -0.03 -0.04 7.59 7.47 2dx3A3 TRP 16 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.30 2dx3A3 TRP 16 HZ3 -0.03 -0.02 -0.04 -0.04 7.13 7.00 2dx3A3 TRP 16 HH2 -0.01 -0.03 -0.04 -0.04 7.19 7.06 2dx3A3 THR 17 H -0.79 0.10 0.27 -0.55 8.28 7.32 2dx3A3 THR 17 HA -0.57 0.05 0.32 -0.75 4.39 3.43 2dx3A3 THR 17 HB -2.41 0.04 -0.58 -0.04 4.32 1.33 2dx3A3 THR 17 HG23 -0.97 -0.05 -0.18 -0.04 1.22 -0.02 2dx3A3 ALA 18 H -0.35 0.11 0.04 -0.55 8.40 7.65 2dx3A3 ALA 18 HA -0.11 0.13 0.28 -0.75 4.34 3.88 2dx3A3 ALA 18 HB3 -0.05 0.03 -0.09 -0.04 1.41 1.25