============================================================================= 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 1.981 -1.834 7.838 -99.200 -91.000 TRP 4 1.040 0.134 -5.032 -1.710 -99.200 -91.000 TRP6 4 1.020 -0.720 -7.175 -2.150 -99.200 -91.000 HIS 7 0.900 -7.967 4.247 -2.257 -99.200 -91.000 TYR 12 0.840 -1.185 5.939 0.227 -99.200 -91.000 HIS 15 0.900 4.274 -2.667 -5.854 -99.200 -91.000 TRP 16 1.040 4.576 0.402 1.838 -99.200 -91.000 TRP6 16 1.020 5.852 1.166 0.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A6 ILE 1 HA -0.22 -0.08 0.17 -0.75 4.18 3.29 2dx4A6 ILE 1 HB -0.16 -0.09 0.04 -0.04 1.89 1.65 2dx4A6 ILE 1 HG12 -0.07 0.01 0.05 -0.04 1.49 1.45 2dx4A6 ILE 1 HG13 -0.05 0.04 0.03 -0.04 1.21 1.20 2dx4A6 ILE 1 HG23 -0.37 -0.05 0.03 -0.04 0.93 0.50 2dx4A6 ILE 1 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 2dx4A6 ASN 2 H -0.63 0.07 -0.12 -0.55 8.53 7.30 2dx4A6 ASN 2 HA -0.31 0.03 0.07 -0.75 4.76 3.79 2dx4A6 ASN 2 HB2 -0.22 0.14 -0.44 -0.04 2.88 2.32 2dx4A6 ASN 2 HB3 -0.25 -0.14 0.07 -0.04 2.79 2.44 2dx4A6 ASN 2 HD21 -0.30 -0.13 0.04 -0.04 7.03 6.60 2dx4A6 ASN 2 HD22 -0.23 0.44 0.21 -0.04 7.74 8.12 2dx4A6 TYR 3 H -0.22 0.22 -0.02 -0.55 8.29 7.72 2dx4A6 TYR 3 HA 0.08 0.15 0.58 -0.75 4.56 4.62 2dx4A6 TYR 3 HB2 0.39 0.01 0.13 -0.04 3.06 3.56 2dx4A6 TYR 3 HB3 0.16 0.05 0.12 -0.04 2.98 3.27 2dx4A6 TYR 3 HD2 0.12 0.03 -0.00 -0.04 7.15 7.26 2dx4A6 TYR 3 HE2 0.03 0.04 0.00 -0.04 6.85 6.88 2dx4A6 TRP 4 H 0.14 0.41 -0.64 -0.55 7.97 7.33 2dx4A6 TRP 4 HA -0.23 0.04 0.22 -0.75 4.62 3.90 2dx4A6 TRP 4 HB2 -0.06 0.11 0.07 -0.04 3.23 3.31 2dx4A6 TRP 4 HB3 -0.09 -0.15 0.04 -0.04 3.23 2.99 2dx4A6 TRP 4 HD1 -0.24 0.03 -0.01 -0.04 7.22 6.95 2dx4A6 TRP 4 HE1 0.12 0.05 0.08 -0.04 10.20 10.42 2dx4A6 TRP 4 HE3 -0.03 -0.00 0.01 -0.04 7.59 7.52 2dx4A6 TRP 4 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 2dx4A6 TRP 4 HZ3 -0.02 0.00 0.00 -0.04 7.13 7.08 2dx4A6 TRP 4 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.14 2dx4A6 LEU 5 H 0.14 0.14 -0.17 -0.55 8.37 7.92 2dx4A6 LEU 5 HA -0.02 0.02 0.16 -0.75 4.35 3.76 2dx4A6 LEU 5 HB2 -0.11 -0.04 -0.12 -0.04 1.64 1.33 2dx4A6 LEU 5 HB3 -0.29 0.37 -0.25 -0.04 1.64 1.43 2dx4A6 LEU 5 HG -0.89 0.02 -0.00 -0.04 1.64 0.72 2dx4A6 LEU 5 HD13 -0.84 0.02 -0.24 -0.04 0.93 -0.17 2dx4A6 LEU 5 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.83 2dx4A6 ALA 6 H -0.08 -0.06 -0.72 -0.55 8.40 7.00 2dx4A6 ALA 6 HA -0.23 -0.02 0.28 -0.75 4.34 3.60 2dx4A6 ALA 6 HB3 -0.51 0.03 0.05 -0.04 1.41 0.94 2dx4A6 HIS 7 H -0.06 0.09 0.25 -0.55 8.41 8.14 2dx4A6 HIS 7 HA -0.07 0.19 0.88 -0.75 4.63 4.88 2dx4A6 HIS 7 HB2 -0.03 0.01 -0.03 -0.04 3.26 3.18 2dx4A6 HIS 7 HB3 -0.04 0.23 -0.07 -0.04 3.20 3.27 2dx4A6 HIS 7 HD2 0.14 0.15 -0.09 -0.04 6.97 7.12 2dx4A6 HIS 7 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2dx4A6 ALA 8 H -0.53 0.26 0.02 -0.55 8.40 7.60 2dx4A6 ALA 8 HA -0.27 0.04 0.34 -0.75 4.34 3.69 2dx4A6 ALA 8 HB3 -0.53 0.08 0.13 -0.04 1.41 1.05 2dx4A6 LYS 9 H -0.29 0.19 0.10 -0.55 8.42 7.86 2dx4A6 LYS 9 HA 0.02 0.04 0.38 -0.75 4.32 4.00 2dx4A6 LYS 9 HB2 0.31 0.02 0.08 -0.04 1.87 2.24 2dx4A6 LYS 9 HB3 0.37 -0.01 -0.18 -0.04 1.79 1.92 2dx4A6 LYS 9 HG2 -0.13 0.06 0.14 -0.04 1.46 1.49 2dx4A6 LYS 9 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.40 2dx4A6 LYS 9 HD2 -0.07 0.02 0.01 -0.04 1.69 1.62 2dx4A6 LYS 9 HD3 0.05 -0.02 0.03 -0.04 1.68 1.69 2dx4A6 LYS 9 HE2 0.13 -0.02 0.01 -0.04 2.99 3.06 2dx4A6 LYS 9 HE3 0.16 0.02 0.01 -0.04 2.99 3.14 2dx4A6 ALA 10 H -0.04 0.03 -0.04 -0.55 8.40 7.80 2dx4A6 ALA 10 HA -0.03 -0.01 0.29 -0.75 4.34 3.84 2dx4A6 ALA 10 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 2dx4A6 GLY 11 H -0.06 -0.06 -0.15 -0.55 8.43 7.62 2dx4A6 GLY 11 HA2 -0.07 -0.08 0.27 -0.51 4.01 3.63 2dx4A6 GLY 11 HA3 -0.03 0.05 0.32 -0.51 4.01 3.83 2dx4A6 TYR 12 H 0.07 0.97 -0.33 -0.55 8.29 8.45 2dx4A6 TYR 12 HA -0.02 0.09 0.37 -0.75 4.56 4.24 2dx4A6 TYR 12 HB2 0.01 0.33 0.20 -0.04 3.06 3.55 2dx4A6 TYR 12 HB3 0.01 -0.24 -0.01 -0.04 2.98 2.70 2dx4A6 TYR 12 HD2 0.09 -0.00 0.09 -0.04 7.15 7.29 2dx4A6 TYR 12 HE2 0.12 -0.04 0.02 -0.04 6.85 6.91 2dx4A6 ILE 13 H -0.08 -0.15 -0.71 -0.55 8.25 6.76 2dx4A6 ILE 13 HA -0.29 -0.00 0.21 -0.75 4.18 3.35 2dx4A6 ILE 13 HB -0.23 -0.17 -0.00 -0.04 1.89 1.45 2dx4A6 ILE 13 HG12 -0.42 0.03 0.02 -0.04 1.49 1.08 2dx4A6 ILE 13 HG13 -0.33 -0.06 -0.04 -0.04 1.21 0.74 2dx4A6 ILE 13 HG23 -0.15 0.03 -0.05 -0.04 0.93 0.72 2dx4A6 ILE 13 HD13 -0.48 0.06 -0.28 -0.04 0.88 0.14 2dx4A6 VAL 14 H -0.48 0.25 0.25 -0.55 8.24 7.71 2dx4A6 VAL 14 HA -0.78 0.23 0.91 -0.75 4.13 3.74 2dx4A6 VAL 14 HB -4.04 -0.24 0.20 -0.04 2.12 -2.01 2dx4A6 VAL 14 HG13 -0.18 0.08 -0.11 -0.04 0.97 0.73 2dx4A6 VAL 14 HG23 -1.58 -0.01 0.09 -0.04 0.95 -0.59 2dx4A6 HIS 15 H -1.29 0.14 0.06 -0.55 8.41 6.77 2dx4A6 HIS 15 HA 0.09 0.17 0.78 -0.75 4.63 4.92 2dx4A6 HIS 15 HB2 0.10 -0.03 0.09 -0.04 3.26 3.38 2dx4A6 HIS 15 HB3 0.11 0.02 0.19 -0.04 3.20 3.48 2dx4A6 HIS 15 HD2 0.37 -0.00 0.08 -0.04 6.97 7.37 2dx4A6 HIS 15 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.61 2dx4A6 TRP 16 H -0.30 0.08 -0.09 -0.55 7.97 7.12 2dx4A6 TRP 16 HA 0.05 0.10 0.41 -0.75 4.62 4.43 2dx4A6 TRP 16 HB2 0.04 -0.07 -0.06 -0.04 3.23 3.10 2dx4A6 TRP 16 HB3 0.08 -0.02 0.18 -0.04 3.23 3.42 2dx4A6 TRP 16 HD1 0.19 -0.02 0.02 -0.04 7.22 7.37 2dx4A6 TRP 16 HE1 0.06 0.05 0.03 -0.04 10.20 10.30 2dx4A6 TRP 16 HE3 0.09 0.13 -0.59 -0.04 7.59 7.18 2dx4A6 TRP 16 HZ2 0.09 0.08 0.02 -0.04 7.44 7.59 2dx4A6 TRP 16 HZ3 0.09 0.08 -0.05 -0.04 7.13 7.20 2dx4A6 TRP 16 HH2 0.06 0.07 0.02 -0.04 7.19 7.29 2dx4A6 THR 17 H 0.20 0.18 0.17 -0.55 8.28 8.28 2dx4A6 THR 17 HA -0.09 0.22 0.67 -0.75 4.39 4.44 2dx4A6 THR 17 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 2dx4A6 THR 17 HG23 0.03 0.10 -0.14 -0.04 1.22 1.17 2dx4A6 ALA 18 H -0.10 0.20 0.02 -0.55 8.40 7.98 2dx4A6 ALA 18 HA -0.18 0.06 0.13 -0.75 4.34 3.61 2dx4A6 ALA 18 HB3 -0.11 0.11 0.10 -0.04 1.41 1.47