============================================================================= 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 -0.837 -7.658 -4.668 -99.200 -91.000 TRP 4 1.040 -6.204 -4.688 -4.789 -99.200 -91.000 TRP6 4 1.020 -4.641 -3.441 -6.019 -99.200 -91.000 HIS 7 0.900 1.406 -6.237 -2.076 -99.200 -91.000 TYR 12 0.840 0.864 5.237 2.726 -99.200 -91.000 HIS 15 0.900 -0.040 7.192 -3.937 -99.200 -91.000 TRP 16 1.040 4.793 8.451 3.064 -99.200 -91.000 TRP6 16 1.020 5.010 10.357 4.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A2 ILE 1 HA -0.01 -0.04 0.20 -0.75 4.18 3.57 2dx3A2 ILE 1 HB 0.00 -0.00 0.01 -0.04 1.89 1.86 2dx3A2 ILE 1 HG12 -0.00 -0.00 0.03 -0.04 1.49 1.47 2dx3A2 ILE 1 HG13 -0.00 0.02 0.04 -0.04 1.21 1.23 2dx3A2 ILE 1 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2dx3A2 ILE 1 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 2dx3A2 ASN 2 H -0.03 0.23 0.08 -0.55 8.53 8.27 2dx3A2 ASN 2 HA 0.01 0.05 0.39 -0.75 4.76 4.46 2dx3A2 ASN 2 HB2 0.00 0.12 -0.35 -0.04 2.88 2.61 2dx3A2 ASN 2 HB3 0.03 -0.42 -0.10 -0.04 2.79 2.25 2dx3A2 ASN 2 HD21 0.03 -0.04 0.08 -0.04 7.03 7.06 2dx3A2 ASN 2 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 2dx3A2 TYR 3 H -0.01 0.09 0.21 -0.55 8.29 8.03 2dx3A2 TYR 3 HA -0.61 0.27 0.95 -0.75 4.56 4.41 2dx3A2 TYR 3 HB2 -0.38 0.06 -0.00 -0.04 3.06 2.70 2dx3A2 TYR 3 HB3 -0.63 0.02 0.07 -0.04 2.98 2.40 2dx3A2 TYR 3 HD2 -0.82 -0.01 -0.14 -0.04 7.15 6.14 2dx3A2 TYR 3 HE2 -0.24 0.03 0.01 -0.04 6.85 6.61 2dx3A2 TRP 4 H 0.12 0.02 0.20 -0.55 7.97 7.77 2dx3A2 TRP 4 HA 0.11 0.20 0.83 -0.75 4.62 5.01 2dx3A2 TRP 4 HB2 0.04 0.01 0.14 -0.04 3.23 3.38 2dx3A2 TRP 4 HB3 0.05 0.10 0.05 -0.04 3.23 3.39 2dx3A2 TRP 4 HD1 0.02 0.02 0.03 -0.04 7.22 7.25 2dx3A2 TRP 4 HE1 -0.03 0.05 -0.00 -0.04 10.20 10.18 2dx3A2 TRP 4 HE3 0.14 -0.10 0.12 -0.04 7.59 7.70 2dx3A2 TRP 4 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.41 2dx3A2 TRP 4 HZ3 0.16 0.03 -0.01 -0.04 7.13 7.27 2dx3A2 TRP 4 HH2 0.09 0.04 -0.01 -0.04 7.19 7.26 2dx3A2 LEU 5 H 0.14 0.02 -0.04 -0.55 8.37 7.94 2dx3A2 LEU 5 HA 0.09 0.23 0.60 -0.75 4.35 4.52 2dx3A2 LEU 5 HB2 0.05 0.05 0.06 -0.04 1.64 1.75 2dx3A2 LEU 5 HB3 0.03 0.10 0.13 -0.04 1.64 1.87 2dx3A2 LEU 5 HG 0.05 0.10 0.01 -0.04 1.64 1.75 2dx3A2 LEU 5 HD13 0.13 -0.04 -0.24 -0.04 0.93 0.74 2dx3A2 LEU 5 HD23 0.10 -0.02 0.06 -0.04 0.89 0.99 2dx3A2 ALA 6 H 0.06 -0.15 -1.03 -0.55 8.40 6.74 2dx3A2 ALA 6 HA 0.02 0.23 0.61 -0.75 4.34 4.45 2dx3A2 ALA 6 HB3 -0.01 0.05 -0.16 -0.04 1.41 1.24 2dx3A2 HIS 7 H -0.03 0.30 -0.06 -0.55 8.41 8.07 2dx3A2 HIS 7 HA -0.08 0.15 0.75 -0.75 4.63 4.71 2dx3A2 HIS 7 HB2 -0.28 0.25 0.26 -0.04 3.26 3.45 2dx3A2 HIS 7 HB3 -0.16 0.01 0.13 -0.04 3.20 3.14 2dx3A2 HIS 7 HD2 -0.25 -0.13 -0.30 -0.04 6.97 6.24 2dx3A2 HIS 7 HE1 -0.64 0.01 0.03 -0.04 7.75 7.11 2dx3A2 ALA 8 H 0.24 0.11 0.03 -0.55 8.40 8.24 2dx3A2 ALA 8 HA 0.32 0.15 0.49 -0.75 4.34 4.55 2dx3A2 ALA 8 HB3 0.38 -0.01 0.18 -0.04 1.41 1.92 2dx3A2 LYS 9 H 0.09 -0.13 -0.78 -0.55 8.42 7.04 2dx3A2 LYS 9 HA -0.21 0.25 0.77 -0.75 4.32 4.37 2dx3A2 LYS 9 HB2 -0.02 -0.13 -0.30 -0.04 1.87 1.38 2dx3A2 LYS 9 HB3 -0.11 0.09 -0.17 -0.04 1.79 1.56 2dx3A2 LYS 9 HG2 -0.28 0.04 0.02 -0.04 1.46 1.20 2dx3A2 LYS 9 HG3 -0.08 -0.02 -0.11 -0.04 1.46 1.21 2dx3A2 LYS 9 HD2 -0.08 0.05 -0.08 -0.04 1.69 1.54 2dx3A2 LYS 9 HD3 -0.16 0.01 -0.06 -0.04 1.68 1.42 2dx3A2 LYS 9 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 2dx3A2 LYS 9 HE3 -0.11 0.00 -0.03 -0.04 2.99 2.81 2dx3A2 ALA 10 H 0.05 0.27 -0.11 -0.55 8.40 8.07 2dx3A2 ALA 10 HA 0.09 0.19 0.70 -0.75 4.34 4.57 2dx3A2 ALA 10 HB3 0.03 0.08 0.12 -0.04 1.41 1.59 2dx3A2 GLY 11 H 0.14 0.25 -0.01 -0.55 8.43 8.26 2dx3A2 GLY 11 HA2 0.11 0.07 0.56 -0.51 4.01 4.24 2dx3A2 GLY 11 HA3 0.12 0.13 0.46 -0.51 4.01 4.21 2dx3A2 TYR 12 H 0.53 0.14 -1.19 -0.55 8.29 7.22 2dx3A2 TYR 12 HA 0.36 0.10 0.56 -0.75 4.56 4.83 2dx3A2 TYR 12 HB2 0.20 -0.02 0.12 -0.04 3.06 3.31 2dx3A2 TYR 12 HB3 0.15 0.14 -0.27 -0.04 2.98 2.96 2dx3A2 TYR 12 HD2 0.09 -0.06 -0.18 -0.04 7.15 6.96 2dx3A2 TYR 12 HE2 -0.09 -0.03 -0.01 -0.04 6.85 6.67 2dx3A2 ILE 13 H 0.20 0.22 -0.75 -0.55 8.25 7.38 2dx3A2 ILE 13 HA 0.15 0.00 0.78 -0.75 4.18 4.35 2dx3A2 ILE 13 HB 0.21 0.23 0.28 -0.04 1.89 2.57 2dx3A2 ILE 13 HG12 0.01 -0.01 -0.22 -0.04 1.49 1.23 2dx3A2 ILE 13 HG13 0.08 -0.04 0.06 -0.04 1.21 1.26 2dx3A2 ILE 13 HG23 0.39 -0.03 0.00 -0.04 0.93 1.25 2dx3A2 ILE 13 HD13 0.10 0.08 0.02 -0.04 0.88 1.04 2dx3A2 VAL 14 H -0.11 0.16 -0.38 -0.55 8.24 7.36 2dx3A2 VAL 14 HA -0.14 0.14 0.47 -0.75 4.13 3.84 2dx3A2 VAL 14 HB -0.57 0.01 0.05 -0.04 2.12 1.57 2dx3A2 VAL 14 HG13 -0.19 -0.00 -0.03 -0.04 0.97 0.70 2dx3A2 VAL 14 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 2dx3A2 HIS 15 H -0.09 0.04 -0.28 -0.55 8.41 7.54 2dx3A2 HIS 15 HA -0.01 0.24 0.82 -0.75 4.63 4.92 2dx3A2 HIS 15 HB2 0.04 0.04 -0.04 -0.04 3.26 3.26 2dx3A2 HIS 15 HB3 0.02 0.01 0.03 -0.04 3.20 3.22 2dx3A2 HIS 15 HD2 0.04 0.02 -0.07 -0.04 6.97 6.92 2dx3A2 HIS 15 HE1 0.16 0.02 0.04 -0.04 7.75 7.93 2dx3A2 TRP 16 H 0.12 -0.07 -0.18 -0.55 7.97 7.29 2dx3A2 TRP 16 HA -0.10 0.11 0.62 -0.75 4.62 4.50 2dx3A2 TRP 16 HB2 -0.44 -0.01 0.10 -0.04 3.23 2.84 2dx3A2 TRP 16 HB3 -0.63 0.22 0.34 -0.04 3.23 3.13 2dx3A2 TRP 16 HD1 -0.25 -0.00 0.10 -0.04 7.22 7.02 2dx3A2 TRP 16 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.13 2dx3A2 TRP 16 HE3 -0.06 0.02 -0.03 -0.04 7.59 7.48 2dx3A2 TRP 16 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 2dx3A2 TRP 16 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 2dx3A2 TRP 16 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.10 2dx3A2 THR 17 H -0.77 0.20 0.19 -0.55 8.28 7.35 2dx3A2 THR 17 HA -0.66 0.12 0.51 -0.75 4.39 3.60 2dx3A2 THR 17 HB -3.63 -0.01 -0.34 -0.04 4.32 0.29 2dx3A2 THR 17 HG23 -0.59 -0.01 -0.13 -0.04 1.22 0.44 2dx3A2 ALA 18 H -0.32 0.22 0.03 -0.55 8.40 7.78 2dx3A2 ALA 18 HA -0.13 0.06 0.20 -0.75 4.34 3.71 2dx3A2 ALA 18 HB3 -0.11 0.06 -0.11 -0.04 1.41 1.21