============================================================================= 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 -0.644 -7.836 -5.274 -99.200 -91.000 TRP 4 1.040 -6.593 -4.718 -4.845 -99.200 -91.000 TRP6 4 1.020 -5.193 -3.424 -6.216 -99.200 -91.000 HIS 7 0.900 1.505 -6.193 -3.024 -99.200 -91.000 TYR 12 0.840 0.914 4.611 3.057 -99.200 -91.000 HIS 15 0.900 -0.121 6.622 -4.132 -99.200 -91.000 TRP 16 1.040 4.094 8.777 3.192 -99.200 -91.000 TRP6 16 1.020 4.528 10.857 4.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A5 ILE 1 HA -0.00 -0.14 0.22 -0.75 4.18 3.50 2dx3A5 ILE 1 HB 0.00 -0.01 0.05 -0.04 1.89 1.90 2dx3A5 ILE 1 HG12 0.01 0.01 -0.04 -0.04 1.49 1.43 2dx3A5 ILE 1 HG13 0.01 -0.03 -0.35 -0.04 1.21 0.80 2dx3A5 ILE 1 HG23 -0.00 0.01 0.06 -0.04 0.93 0.95 2dx3A5 ILE 1 HD13 0.01 -0.02 0.01 -0.04 0.88 0.83 2dx3A5 ASN 2 H -0.01 0.05 0.04 -0.55 8.53 8.07 2dx3A5 ASN 2 HA 0.01 0.00 0.39 -0.75 4.76 4.41 2dx3A5 ASN 2 HB2 0.02 0.24 -0.46 -0.04 2.88 2.64 2dx3A5 ASN 2 HB3 0.04 -0.34 0.09 -0.04 2.79 2.54 2dx3A5 ASN 2 HD21 0.04 0.08 -0.08 -0.04 7.03 7.03 2dx3A5 ASN 2 HD22 0.06 0.04 0.01 -0.04 7.74 7.81 2dx3A5 TYR 3 H -0.05 0.11 0.19 -0.55 8.29 8.00 2dx3A5 TYR 3 HA -0.54 0.29 0.82 -0.75 4.56 4.38 2dx3A5 TYR 3 HB2 -0.40 0.03 0.04 -0.04 3.06 2.69 2dx3A5 TYR 3 HB3 -0.76 0.02 0.04 -0.04 2.98 2.23 2dx3A5 TYR 3 HD2 -0.75 -0.00 -0.04 -0.04 7.15 6.31 2dx3A5 TYR 3 HE2 -0.10 0.03 0.01 -0.04 6.85 6.75 2dx3A5 TRP 4 H 0.09 0.02 0.13 -0.55 7.97 7.65 2dx3A5 TRP 4 HA 0.06 0.20 0.87 -0.75 4.62 4.99 2dx3A5 TRP 4 HB2 0.03 0.00 0.13 -0.04 3.23 3.34 2dx3A5 TRP 4 HB3 0.04 0.10 0.04 -0.04 3.23 3.36 2dx3A5 TRP 4 HD1 0.03 0.01 0.03 -0.04 7.22 7.24 2dx3A5 TRP 4 HE1 0.01 0.04 -0.00 -0.04 10.20 10.21 2dx3A5 TRP 4 HE3 0.10 -0.09 0.12 -0.04 7.59 7.69 2dx3A5 TRP 4 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 2dx3A5 TRP 4 HZ3 0.13 0.03 -0.00 -0.04 7.13 7.25 2dx3A5 TRP 4 HH2 0.09 0.03 -0.01 -0.04 7.19 7.26 2dx3A5 LEU 5 H 0.13 0.03 -0.05 -0.55 8.37 7.94 2dx3A5 LEU 5 HA 0.08 0.19 0.61 -0.75 4.35 4.48 2dx3A5 LEU 5 HB2 0.05 0.13 0.11 -0.04 1.64 1.88 2dx3A5 LEU 5 HB3 0.03 0.08 0.17 -0.04 1.64 1.88 2dx3A5 LEU 5 HG 0.05 0.07 0.00 -0.04 1.64 1.72 2dx3A5 LEU 5 HD13 0.12 -0.04 -0.26 -0.04 0.93 0.71 2dx3A5 LEU 5 HD23 0.11 -0.03 0.02 -0.04 0.89 0.94 2dx3A5 ALA 6 H 0.03 -0.22 -1.01 -0.55 8.40 6.65 2dx3A5 ALA 6 HA 0.00 0.23 0.69 -0.75 4.34 4.51 2dx3A5 ALA 6 HB3 -0.06 0.09 -0.10 -0.04 1.41 1.30 2dx3A5 HIS 7 H -0.06 0.22 -0.10 -0.55 8.41 7.93 2dx3A5 HIS 7 HA -0.10 0.17 0.77 -0.75 4.63 4.71 2dx3A5 HIS 7 HB2 -0.31 0.26 0.25 -0.04 3.26 3.42 2dx3A5 HIS 7 HB3 -0.16 0.01 0.10 -0.04 3.20 3.10 2dx3A5 HIS 7 HD2 -0.30 -0.11 -0.36 -0.04 6.97 6.16 2dx3A5 HIS 7 HE1 -0.52 0.00 0.01 -0.04 7.75 7.20 2dx3A5 ALA 8 H 0.22 0.12 0.07 -0.55 8.40 8.26 2dx3A5 ALA 8 HA 0.30 0.13 0.44 -0.75 4.34 4.45 2dx3A5 ALA 8 HB3 0.38 -0.02 0.18 -0.04 1.41 1.91 2dx3A5 LYS 9 H 0.07 -0.14 -0.82 -0.55 8.42 6.98 2dx3A5 LYS 9 HA -0.16 0.24 0.75 -0.75 4.32 4.39 2dx3A5 LYS 9 HB2 -0.02 -0.11 -0.30 -0.04 1.87 1.40 2dx3A5 LYS 9 HB3 -0.12 0.10 -0.17 -0.04 1.79 1.56 2dx3A5 LYS 9 HG2 -0.27 0.02 0.01 -0.04 1.46 1.17 2dx3A5 LYS 9 HG3 -0.07 -0.02 -0.08 -0.04 1.46 1.25 2dx3A5 LYS 9 HD2 -0.06 0.05 -0.05 -0.04 1.69 1.59 2dx3A5 LYS 9 HD3 -0.13 0.02 -0.09 -0.04 1.68 1.44 2dx3A5 LYS 9 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 2dx3A5 LYS 9 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 2dx3A5 ALA 10 H -0.01 0.35 -0.14 -0.55 8.40 8.06 2dx3A5 ALA 10 HA -0.04 0.14 0.58 -0.75 4.34 4.26 2dx3A5 ALA 10 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 2dx3A5 GLY 11 H 0.11 0.32 -0.09 -0.55 8.43 8.22 2dx3A5 GLY 11 HA2 0.11 0.06 0.55 -0.51 4.01 4.22 2dx3A5 GLY 11 HA3 0.12 0.12 0.42 -0.51 4.01 4.17 2dx3A5 TYR 12 H 0.49 0.23 -1.23 -0.55 8.29 7.23 2dx3A5 TYR 12 HA 0.44 0.09 0.55 -0.75 4.56 4.88 2dx3A5 TYR 12 HB2 0.14 -0.05 0.14 -0.04 3.06 3.24 2dx3A5 TYR 12 HB3 0.14 0.16 -0.16 -0.04 2.98 3.08 2dx3A5 TYR 12 HD2 0.11 -0.08 -0.17 -0.04 7.15 6.97 2dx3A5 TYR 12 HE2 0.04 -0.04 -0.01 -0.04 6.85 6.80 2dx3A5 ILE 13 H 0.29 0.21 -0.73 -0.55 8.25 7.46 2dx3A5 ILE 13 HA 0.12 0.06 0.85 -0.75 4.18 4.46 2dx3A5 ILE 13 HB -0.01 0.05 -0.11 -0.04 1.89 1.78 2dx3A5 ILE 13 HG12 0.10 -0.00 0.00 -0.04 1.49 1.55 2dx3A5 ILE 13 HG13 0.22 0.26 0.10 -0.04 1.21 1.74 2dx3A5 ILE 13 HG23 0.45 0.07 0.02 -0.04 0.93 1.43 2dx3A5 ILE 13 HD13 0.01 -0.04 -0.31 -0.04 0.88 0.50 2dx3A5 VAL 14 H -0.02 0.27 -0.20 -0.55 8.24 7.73 2dx3A5 VAL 14 HA -0.14 0.12 0.45 -0.75 4.13 3.81 2dx3A5 VAL 14 HB -0.56 0.06 0.06 -0.04 2.12 1.63 2dx3A5 VAL 14 HG13 -0.19 -0.00 0.01 -0.04 0.97 0.75 2dx3A5 VAL 14 HG23 -0.06 0.04 0.02 -0.04 0.95 0.91 2dx3A5 HIS 15 H 0.05 0.01 -0.41 -0.55 8.41 7.52 2dx3A5 HIS 15 HA 0.01 0.24 0.83 -0.75 4.63 4.96 2dx3A5 HIS 15 HB2 0.05 0.04 -0.06 -0.04 3.26 3.26 2dx3A5 HIS 15 HB3 0.04 0.01 0.04 -0.04 3.20 3.24 2dx3A5 HIS 15 HD2 0.05 0.01 -0.07 -0.04 6.97 6.92 2dx3A5 HIS 15 HE1 0.15 0.09 0.03 -0.04 7.75 7.98 2dx3A5 TRP 16 H 0.15 -0.14 -0.34 -0.55 7.97 7.09 2dx3A5 TRP 16 HA -0.07 0.16 0.81 -0.75 4.62 4.77 2dx3A5 TRP 16 HB2 -0.27 -0.02 0.10 -0.04 3.23 3.00 2dx3A5 TRP 16 HB3 -0.42 0.29 0.34 -0.04 3.23 3.41 2dx3A5 TRP 16 HD1 -0.38 -0.01 0.10 -0.04 7.22 6.88 2dx3A5 TRP 16 HE1 -0.01 -0.04 0.01 -0.04 10.20 10.12 2dx3A5 TRP 16 HE3 -0.07 0.02 -0.03 -0.04 7.59 7.48 2dx3A5 TRP 16 HZ2 -0.00 -0.02 -0.07 -0.04 7.44 7.30 2dx3A5 TRP 16 HZ3 -0.03 -0.02 -0.04 -0.04 7.13 7.00 2dx3A5 TRP 16 HH2 -0.01 -0.03 -0.05 -0.04 7.19 7.06 2dx3A5 THR 17 H -0.80 0.16 0.25 -0.55 8.28 7.35 2dx3A5 THR 17 HA -0.57 0.07 0.32 -0.75 4.39 3.46 2dx3A5 THR 17 HB -2.43 0.05 -0.58 -0.04 4.32 1.31 2dx3A5 THR 17 HG23 -0.99 -0.05 -0.16 -0.04 1.22 -0.03 2dx3A5 ALA 18 H -0.34 0.11 0.05 -0.55 8.40 7.67 2dx3A5 ALA 18 HA -0.11 0.12 0.29 -0.75 4.34 3.89 2dx3A5 ALA 18 HB3 -0.05 0.03 -0.06 -0.04 1.41 1.29