============================================================================= 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 1.079 0.236 7.085 -99.200 -91.000 TRP 4 1.040 1.198 -5.754 -1.042 -99.200 -91.000 TRP6 4 1.020 0.612 -7.930 -1.704 -99.200 -91.000 HIS 7 0.900 -8.044 4.210 -2.598 -99.200 -91.000 TYR 12 0.840 -1.333 4.111 1.176 -99.200 -91.000 HIS 15 0.900 3.051 -3.857 -6.164 -99.200 -91.000 TRP 16 1.040 5.761 -0.400 0.969 -99.200 -91.000 TRP6 16 1.020 7.752 0.288 -0.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A4 ILE 1 HA -0.11 0.01 0.19 -0.75 4.18 3.52 2dx4A4 ILE 1 HB 0.02 -0.02 0.01 -0.04 1.89 1.86 2dx4A4 ILE 1 HG12 -0.04 -0.01 0.06 -0.04 1.49 1.45 2dx4A4 ILE 1 HG13 -0.03 0.01 0.06 -0.04 1.21 1.21 2dx4A4 ILE 1 HG23 -0.07 0.07 0.05 -0.04 0.93 0.93 2dx4A4 ILE 1 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2dx4A4 ASN 2 H -0.20 0.05 0.07 -0.55 8.53 7.90 2dx4A4 ASN 2 HA -0.68 0.16 0.45 -0.75 4.76 3.94 2dx4A4 ASN 2 HB2 -0.12 0.09 -0.15 -0.04 2.88 2.66 2dx4A4 ASN 2 HB3 -0.17 -0.07 -0.15 -0.04 2.79 2.35 2dx4A4 ASN 2 HD21 -0.33 -0.02 -0.29 -0.04 7.03 6.35 2dx4A4 ASN 2 HD22 -0.01 0.02 -0.25 -0.04 7.74 7.45 2dx4A4 TYR 3 H -0.05 0.15 -0.03 -0.55 8.29 7.82 2dx4A4 TYR 3 HA 0.17 0.18 0.82 -0.75 4.56 4.97 2dx4A4 TYR 3 HB2 0.37 0.02 0.15 -0.04 3.06 3.56 2dx4A4 TYR 3 HB3 0.17 0.00 0.01 -0.04 2.98 3.13 2dx4A4 TYR 3 HD2 0.16 -0.01 -0.14 -0.04 7.15 7.12 2dx4A4 TYR 3 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 2dx4A4 TRP 4 H 0.33 0.18 -0.17 -0.55 7.97 7.76 2dx4A4 TRP 4 HA 0.11 -0.04 0.22 -0.75 4.62 4.16 2dx4A4 TRP 4 HB2 0.09 -0.02 0.06 -0.04 3.23 3.32 2dx4A4 TRP 4 HB3 0.07 0.14 -0.08 -0.04 3.23 3.33 2dx4A4 TRP 4 HD1 0.04 -0.19 -0.14 -0.04 7.22 6.89 2dx4A4 TRP 4 HE1 0.11 0.07 -0.08 -0.04 10.20 10.25 2dx4A4 TRP 4 HE3 0.05 0.01 -0.02 -0.04 7.59 7.59 2dx4A4 TRP 4 HZ2 0.04 0.04 -0.00 -0.04 7.44 7.48 2dx4A4 TRP 4 HZ3 0.04 0.00 -0.01 -0.04 7.13 7.12 2dx4A4 TRP 4 HH2 0.03 -0.00 -0.00 -0.04 7.19 7.17 2dx4A4 LEU 5 H 0.32 0.05 -0.19 -0.55 8.37 8.00 2dx4A4 LEU 5 HA 0.11 0.01 0.22 -0.75 4.35 3.93 2dx4A4 LEU 5 HB2 0.09 0.03 -0.24 -0.04 1.64 1.47 2dx4A4 LEU 5 HB3 0.24 0.26 0.02 -0.04 1.64 2.11 2dx4A4 LEU 5 HG 0.01 -0.08 -0.19 -0.04 1.64 1.34 2dx4A4 LEU 5 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.66 2dx4A4 LEU 5 HD23 -0.81 -0.01 -0.08 -0.04 0.89 -0.05 2dx4A4 ALA 6 H 0.14 0.12 0.08 -0.55 8.40 8.20 2dx4A4 ALA 6 HA 0.00 -0.11 0.36 -0.75 4.34 3.83 2dx4A4 ALA 6 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 2dx4A4 HIS 7 H 0.05 -0.04 -0.00 -0.55 8.41 7.88 2dx4A4 HIS 7 HA -0.02 0.22 0.60 -0.75 4.63 4.67 2dx4A4 HIS 7 HB2 -0.03 0.11 0.03 -0.04 3.26 3.33 2dx4A4 HIS 7 HB3 -0.04 -0.03 -0.38 -0.04 3.20 2.71 2dx4A4 HIS 7 HD2 -0.02 0.06 -0.11 -0.04 6.97 6.87 2dx4A4 HIS 7 HE1 -0.02 0.02 0.01 -0.04 7.75 7.72 2dx4A4 ALA 8 H -0.37 0.15 -0.05 -0.55 8.40 7.58 2dx4A4 ALA 8 HA -0.23 0.08 0.44 -0.75 4.34 3.88 2dx4A4 ALA 8 HB3 -0.64 0.08 0.11 -0.04 1.41 0.93 2dx4A4 LYS 9 H -0.27 0.22 0.11 -0.55 8.42 7.93 2dx4A4 LYS 9 HA 0.08 0.07 0.35 -0.75 4.32 4.07 2dx4A4 LYS 9 HB2 0.30 0.00 0.06 -0.04 1.87 2.18 2dx4A4 LYS 9 HB3 0.22 0.01 -0.06 -0.04 1.79 1.92 2dx4A4 LYS 9 HG2 0.17 0.04 0.06 -0.04 1.46 1.69 2dx4A4 LYS 9 HG3 0.18 0.07 0.11 -0.04 1.46 1.78 2dx4A4 LYS 9 HD2 0.12 -0.04 0.05 -0.04 1.69 1.78 2dx4A4 LYS 9 HD3 0.07 0.03 0.02 -0.04 1.68 1.77 2dx4A4 LYS 9 HE2 0.06 0.03 -0.00 -0.04 2.99 3.03 2dx4A4 LYS 9 HE3 0.08 0.03 -0.06 -0.04 2.99 2.99 2dx4A4 ALA 10 H -0.02 -0.02 -0.25 -0.55 8.40 7.57 2dx4A4 ALA 10 HA 0.00 -0.01 0.28 -0.75 4.34 3.85 2dx4A4 ALA 10 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 2dx4A4 GLY 11 H -0.04 -0.11 -0.06 -0.55 8.43 7.68 2dx4A4 GLY 11 HA2 -0.04 -0.09 0.33 -0.51 4.01 3.69 2dx4A4 GLY 11 HA3 -0.03 0.07 0.35 -0.51 4.01 3.89 2dx4A4 TYR 12 H 0.13 1.09 -0.24 -0.55 8.29 8.71 2dx4A4 TYR 12 HA 0.03 0.14 0.31 -0.75 4.56 4.29 2dx4A4 TYR 12 HB2 0.05 0.20 -0.01 -0.04 3.06 3.26 2dx4A4 TYR 12 HB3 0.06 -0.33 -0.07 -0.04 2.98 2.59 2dx4A4 TYR 12 HD2 0.09 0.04 -0.04 -0.04 7.15 7.20 2dx4A4 TYR 12 HE2 0.16 0.08 0.01 -0.04 6.85 7.06 2dx4A4 ILE 13 H 0.03 -0.14 -0.59 -0.55 8.25 7.00 2dx4A4 ILE 13 HA -0.02 -0.04 0.44 -0.75 4.18 3.81 2dx4A4 ILE 13 HB -0.08 -0.19 0.06 -0.04 1.89 1.64 2dx4A4 ILE 13 HG12 -0.34 0.07 0.01 -0.04 1.49 1.19 2dx4A4 ILE 13 HG13 -0.18 -0.04 -0.04 -0.04 1.21 0.91 2dx4A4 ILE 13 HG23 -0.09 0.04 -0.03 -0.04 0.93 0.81 2dx4A4 ILE 13 HD13 -0.42 0.03 -0.28 -0.04 0.88 0.17 2dx4A4 VAL 14 H -0.22 0.17 0.25 -0.55 8.24 7.89 2dx4A4 VAL 14 HA -0.51 0.22 0.84 -0.75 4.13 3.92 2dx4A4 VAL 14 HB -0.21 0.28 -0.02 -0.04 2.12 2.14 2dx4A4 VAL 14 HG13 -0.30 -0.05 -0.01 -0.04 0.97 0.57 2dx4A4 VAL 14 HG23 -1.43 -0.01 0.08 -0.04 0.95 -0.45 2dx4A4 HIS 15 H -0.92 0.12 0.05 -0.55 8.41 7.11 2dx4A4 HIS 15 HA 0.22 0.09 0.51 -0.75 4.63 4.70 2dx4A4 HIS 15 HB2 -0.20 -0.03 -0.01 -0.04 3.26 2.97 2dx4A4 HIS 15 HB3 0.03 0.01 0.20 -0.04 3.20 3.39 2dx4A4 HIS 15 HD2 -0.16 -0.04 -0.13 -0.04 6.97 6.59 2dx4A4 HIS 15 HE1 -0.34 -0.07 0.01 -0.04 7.75 7.30 2dx4A4 TRP 16 H 0.18 0.05 0.02 -0.55 7.97 7.67 2dx4A4 TRP 16 HA 0.10 0.18 0.52 -0.75 4.62 4.67 2dx4A4 TRP 16 HB2 0.02 -0.06 0.01 -0.04 3.23 3.16 2dx4A4 TRP 16 HB3 -0.01 -0.01 0.17 -0.04 3.23 3.33 2dx4A4 TRP 16 HD1 0.09 -0.04 -0.04 -0.04 7.22 7.20 2dx4A4 TRP 16 HE1 0.01 0.10 0.01 -0.04 10.20 10.29 2dx4A4 TRP 16 HE3 0.05 0.05 -0.00 -0.04 7.59 7.64 2dx4A4 TRP 16 HZ2 -0.01 0.05 0.01 -0.04 7.44 7.45 2dx4A4 TRP 16 HZ3 0.03 0.02 -0.02 -0.04 7.13 7.12 2dx4A4 TRP 16 HH2 0.01 0.02 -0.01 -0.04 7.19 7.18 2dx4A4 THR 17 H 0.21 0.23 0.10 -0.55 8.28 8.27 2dx4A4 THR 17 HA -0.14 0.12 0.73 -0.75 4.39 4.35 2dx4A4 THR 17 HB -0.02 0.01 0.02 -0.04 4.32 4.28 2dx4A4 THR 17 HG23 0.12 0.06 -0.25 -0.04 1.22 1.11 2dx4A4 ALA 18 H -0.28 0.20 0.00 -0.55 8.40 7.77 2dx4A4 ALA 18 HA -0.16 -0.07 0.20 -0.75 4.34 3.56 2dx4A4 ALA 18 HB3 -0.17 0.04 0.08 -0.04 1.41 1.32