============================================================================= 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 1.521 -0.538 7.578 -99.200 -91.000 TRP 4 1.040 0.018 -4.572 -1.416 -99.200 -91.000 TRP6 4 1.020 -0.294 -6.898 -1.499 -99.200 -91.000 HIS 7 0.900 -7.969 4.355 -3.191 -99.200 -91.000 TYR 12 0.840 -1.614 4.588 1.038 -99.200 -91.000 HIS 15 0.900 3.673 -3.698 -5.918 -99.200 -91.000 TRP 16 1.040 4.684 -0.995 1.943 -99.200 -91.000 TRP6 16 1.020 6.602 0.212 1.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A1 ILE 1 HA -0.66 -0.07 0.12 -0.75 4.18 2.81 2dx4A1 ILE 1 HB -0.15 0.01 -0.04 -0.04 1.89 1.67 2dx4A1 ILE 1 HG12 -0.06 0.01 0.02 -0.04 1.49 1.42 2dx4A1 ILE 1 HG13 -0.04 0.01 0.03 -0.04 1.21 1.17 2dx4A1 ILE 1 HG23 -0.15 -0.01 -0.05 -0.04 0.93 0.68 2dx4A1 ILE 1 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 2dx4A1 ASN 2 H -0.38 0.03 0.03 -0.55 8.53 7.66 2dx4A1 ASN 2 HA -0.19 -0.09 0.27 -0.75 4.76 4.00 2dx4A1 ASN 2 HB2 -0.21 -0.00 -0.35 -0.04 2.88 2.28 2dx4A1 ASN 2 HB3 -0.19 0.17 0.50 -0.04 2.79 3.23 2dx4A1 ASN 2 HD21 -0.12 -0.10 -0.12 -0.04 7.03 6.64 2dx4A1 ASN 2 HD22 -0.53 0.01 -0.04 -0.04 7.74 7.13 2dx4A1 TYR 3 H 0.19 0.06 -0.01 -0.55 8.29 7.98 2dx4A1 TYR 3 HA 0.19 0.22 0.68 -0.75 4.56 4.89 2dx4A1 TYR 3 HB2 0.33 -0.01 0.18 -0.04 3.06 3.52 2dx4A1 TYR 3 HB3 0.29 0.07 0.06 -0.04 2.98 3.35 2dx4A1 TYR 3 HD2 -0.09 -0.01 -0.04 -0.04 7.15 6.96 2dx4A1 TYR 3 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 2dx4A1 TRP 4 H 0.35 0.30 -0.26 -0.55 7.97 7.82 2dx4A1 TRP 4 HA 0.15 0.06 0.42 -0.75 4.62 4.50 2dx4A1 TRP 4 HB2 0.09 0.11 0.10 -0.04 3.23 3.48 2dx4A1 TRP 4 HB3 0.07 -0.10 0.14 -0.04 3.23 3.31 2dx4A1 TRP 4 HD1 -0.07 -0.11 -0.08 -0.04 7.22 6.92 2dx4A1 TRP 4 HE1 0.09 0.18 -0.06 -0.04 10.20 10.36 2dx4A1 TRP 4 HE3 0.05 0.01 0.00 -0.04 7.59 7.61 2dx4A1 TRP 4 HZ2 0.10 0.05 -0.01 -0.04 7.44 7.55 2dx4A1 TRP 4 HZ3 0.04 0.02 -0.01 -0.04 7.13 7.13 2dx4A1 TRP 4 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 2dx4A1 LEU 5 H 0.33 0.15 0.05 -0.55 8.37 8.35 2dx4A1 LEU 5 HA 0.09 0.05 0.21 -0.75 4.35 3.94 2dx4A1 LEU 5 HB2 0.04 -0.02 -0.14 -0.04 1.64 1.47 2dx4A1 LEU 5 HB3 0.10 0.33 -0.44 -0.04 1.64 1.60 2dx4A1 LEU 5 HG -0.41 0.01 -0.05 -0.04 1.64 1.15 2dx4A1 LEU 5 HD13 -0.48 0.01 -0.16 -0.04 0.93 0.27 2dx4A1 LEU 5 HD23 -0.10 -0.03 0.01 -0.04 0.89 0.73 2dx4A1 ALA 6 H 0.14 -0.10 -0.70 -0.55 8.40 7.20 2dx4A1 ALA 6 HA 0.07 -0.04 0.17 -0.75 4.34 3.79 2dx4A1 ALA 6 HB3 -0.22 0.01 0.04 -0.04 1.41 1.19 2dx4A1 HIS 7 H 0.07 -0.06 0.10 -0.55 8.41 7.98 2dx4A1 HIS 7 HA -0.04 0.14 0.66 -0.75 4.63 4.64 2dx4A1 HIS 7 HB2 -0.03 0.00 0.07 -0.04 3.26 3.26 2dx4A1 HIS 7 HB3 -0.04 0.32 -0.21 -0.04 3.20 3.22 2dx4A1 HIS 7 HD2 -0.02 0.03 -0.09 -0.04 6.97 6.85 2dx4A1 HIS 7 HE1 -0.02 0.01 0.02 -0.04 7.75 7.71 2dx4A1 ALA 8 H -0.39 0.23 -0.01 -0.55 8.40 7.68 2dx4A1 ALA 8 HA -0.23 0.06 0.45 -0.75 4.34 3.87 2dx4A1 ALA 8 HB3 -0.63 0.06 0.10 -0.04 1.41 0.90 2dx4A1 LYS 9 H -0.27 0.21 0.12 -0.55 8.42 7.92 2dx4A1 LYS 9 HA 0.07 0.06 0.35 -0.75 4.32 4.05 2dx4A1 LYS 9 HB2 0.29 0.00 0.06 -0.04 1.87 2.18 2dx4A1 LYS 9 HB3 0.22 0.05 -0.06 -0.04 1.79 1.96 2dx4A1 LYS 9 HG2 0.16 0.03 0.05 -0.04 1.46 1.67 2dx4A1 LYS 9 HG3 0.20 0.07 0.13 -0.04 1.46 1.81 2dx4A1 LYS 9 HD2 0.09 0.03 0.02 -0.04 1.69 1.78 2dx4A1 LYS 9 HD3 0.10 -0.04 0.05 -0.04 1.68 1.75 2dx4A1 LYS 9 HE2 0.15 -0.05 0.04 -0.04 2.99 3.09 2dx4A1 LYS 9 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 2dx4A1 ALA 10 H -0.01 -0.03 -0.27 -0.55 8.40 7.54 2dx4A1 ALA 10 HA 0.00 -0.02 0.27 -0.75 4.34 3.84 2dx4A1 ALA 10 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 2dx4A1 GLY 11 H -0.03 -0.11 -0.06 -0.55 8.43 7.68 2dx4A1 GLY 11 HA2 -0.03 -0.09 0.32 -0.51 4.01 3.69 2dx4A1 GLY 11 HA3 -0.03 0.05 0.34 -0.51 4.01 3.87 2dx4A1 TYR 12 H 0.13 1.05 -0.27 -0.55 8.29 8.66 2dx4A1 TYR 12 HA 0.03 0.12 0.28 -0.75 4.56 4.23 2dx4A1 TYR 12 HB2 0.06 0.14 -0.06 -0.04 3.06 3.16 2dx4A1 TYR 12 HB3 0.08 -0.23 -0.17 -0.04 2.98 2.62 2dx4A1 TYR 12 HD2 0.11 0.10 -0.08 -0.04 7.15 7.24 2dx4A1 TYR 12 HE2 0.15 0.03 -0.04 -0.04 6.85 6.95 2dx4A1 ILE 13 H 0.06 -0.16 -0.68 -0.55 8.25 6.92 2dx4A1 ILE 13 HA 0.07 -0.08 0.30 -0.75 4.18 3.71 2dx4A1 ILE 13 HB -0.06 -0.17 0.01 -0.04 1.89 1.63 2dx4A1 ILE 13 HG12 -0.26 -0.00 0.02 -0.04 1.49 1.20 2dx4A1 ILE 13 HG13 -0.17 -0.04 -0.04 -0.04 1.21 0.91 2dx4A1 ILE 13 HG23 -0.07 0.03 -0.06 -0.04 0.93 0.80 2dx4A1 ILE 13 HD13 -0.36 0.05 -0.27 -0.04 0.88 0.25 2dx4A1 VAL 14 H 0.04 -0.03 0.18 -0.55 8.24 7.88 2dx4A1 VAL 14 HA -0.44 0.26 0.86 -0.75 4.13 4.05 2dx4A1 VAL 14 HB -0.27 0.30 0.02 -0.04 2.12 2.13 2dx4A1 VAL 14 HG13 -0.91 -0.02 -0.01 -0.04 0.97 -0.01 2dx4A1 VAL 14 HG23 -1.65 0.00 0.08 -0.04 0.95 -0.66 2dx4A1 HIS 15 H -1.01 0.13 0.04 -0.55 8.41 7.02 2dx4A1 HIS 15 HA 0.21 0.06 0.50 -0.75 4.63 4.65 2dx4A1 HIS 15 HB2 -0.14 -0.03 -0.02 -0.04 3.26 3.03 2dx4A1 HIS 15 HB3 0.01 0.02 0.20 -0.04 3.20 3.39 2dx4A1 HIS 15 HD2 -0.05 -0.04 -0.11 -0.04 6.97 6.73 2dx4A1 HIS 15 HE1 -0.03 -0.08 0.02 -0.04 7.75 7.62 2dx4A1 TRP 16 H -0.41 0.03 0.03 -0.55 7.97 7.07 2dx4A1 TRP 16 HA -0.02 0.18 0.49 -0.75 4.62 4.51 2dx4A1 TRP 16 HB2 -0.21 -0.08 0.06 -0.04 3.23 2.96 2dx4A1 TRP 16 HB3 -0.07 -0.01 0.19 -0.04 3.23 3.30 2dx4A1 TRP 16 HD1 0.06 -0.17 -0.09 -0.04 7.22 6.98 2dx4A1 TRP 16 HE1 0.10 0.21 0.06 -0.04 10.20 10.52 2dx4A1 TRP 16 HE3 0.01 0.07 -0.00 -0.04 7.59 7.62 2dx4A1 TRP 16 HZ2 -0.04 0.08 0.02 -0.04 7.44 7.47 2dx4A1 TRP 16 HZ3 0.01 0.03 -0.01 -0.04 7.13 7.12 2dx4A1 TRP 16 HH2 -0.01 0.03 0.01 -0.04 7.19 7.18 2dx4A1 THR 17 H 0.15 0.15 0.07 -0.55 8.28 8.11 2dx4A1 THR 17 HA -0.11 -0.03 0.35 -0.75 4.39 3.84 2dx4A1 THR 17 HB -0.02 0.21 0.29 -0.04 4.32 4.76 2dx4A1 THR 17 HG23 0.08 0.05 -0.26 -0.04 1.22 1.04 2dx4A1 ALA 18 H -0.08 0.17 0.02 -0.55 8.40 7.96 2dx4A1 ALA 18 HA -0.05 0.10 0.23 -0.75 4.34 3.86 2dx4A1 ALA 18 HB3 -0.06 0.03 0.06 -0.04 1.41 1.41