============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 4.146 -2.667 2.894 -99.200 -91.000 TRP 4 1.040 2.536 -0.857 -3.880 -99.200 -91.000 TRP6 4 1.020 4.704 -1.539 -3.288 -99.200 -91.000 HIS 7 0.900 4.365 2.522 2.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A4 ILE 1 HA 0.05 -0.01 0.23 -0.75 4.18 3.69 2dx2A4 ILE 1 HB 0.24 -0.23 0.02 -0.04 1.89 1.88 2dx2A4 ILE 1 HG12 0.26 0.05 0.01 -0.04 1.49 1.77 2dx2A4 ILE 1 HG13 0.04 0.07 0.05 -0.04 1.21 1.33 2dx2A4 ILE 1 HG23 0.07 0.03 0.05 -0.04 0.93 1.05 2dx2A4 ILE 1 HD13 0.40 -0.04 -0.06 -0.04 0.88 1.14 2dx2A4 ASN 2 H 0.10 0.17 0.12 -0.55 8.53 8.38 2dx2A4 ASN 2 HA 0.10 0.18 0.51 -0.75 4.76 4.80 2dx2A4 ASN 2 HB2 0.07 0.02 0.14 -0.04 2.88 3.06 2dx2A4 ASN 2 HB3 0.09 0.02 -0.02 -0.04 2.79 2.84 2dx2A4 ASN 2 HD21 0.09 -0.11 0.25 -0.04 7.03 7.21 2dx2A4 ASN 2 HD22 0.05 0.04 0.07 -0.04 7.74 7.86 2dx2A4 TYR 3 H 0.30 0.09 -0.37 -0.55 8.29 7.76 2dx2A4 TYR 3 HA 0.09 0.09 0.34 -0.75 4.56 4.33 2dx2A4 TYR 3 HB2 0.11 0.02 0.06 -0.04 3.06 3.21 2dx2A4 TYR 3 HB3 0.22 0.03 -0.02 -0.04 2.98 3.17 2dx2A4 TYR 3 HD2 0.18 0.00 0.00 -0.04 7.15 7.29 2dx2A4 TYR 3 HE2 0.05 0.03 -0.05 -0.04 6.85 6.84 2dx2A4 TRP 4 H 0.37 0.38 -0.57 -0.55 7.97 7.61 2dx2A4 TRP 4 HA -0.30 0.07 0.28 -0.75 4.62 3.91 2dx2A4 TRP 4 HB2 -0.04 0.26 0.10 -0.04 3.23 3.51 2dx2A4 TRP 4 HB3 -0.05 0.01 -0.09 -0.04 3.23 3.06 2dx2A4 TRP 4 HD1 -0.03 0.01 -0.06 -0.04 7.22 7.10 2dx2A4 TRP 4 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.13 2dx2A4 TRP 4 HE3 -0.10 -0.10 -0.09 -0.04 7.59 7.26 2dx2A4 TRP 4 HZ2 -0.04 0.00 -0.01 -0.04 7.44 7.35 2dx2A4 TRP 4 HZ3 0.07 -0.03 -0.04 -0.04 7.13 7.08 2dx2A4 TRP 4 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.10 2dx2A4 LEU 5 H 0.12 0.57 -0.43 -0.55 8.37 8.08 2dx2A4 LEU 5 HA 0.02 0.00 0.40 -0.75 4.35 4.02 2dx2A4 LEU 5 HB2 0.07 0.30 0.19 -0.04 1.64 2.17 2dx2A4 LEU 5 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 2dx2A4 LEU 5 HG 0.02 -0.04 0.11 -0.04 1.64 1.69 2dx2A4 LEU 5 HD13 0.05 -0.01 0.03 -0.04 0.93 0.97 2dx2A4 LEU 5 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 2dx2A4 ALA 6 H -0.15 0.88 -0.49 -0.55 8.40 8.09 2dx2A4 ALA 6 HA -0.15 0.05 0.56 -0.75 4.34 4.05 2dx2A4 ALA 6 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.36 2dx2A4 HIS 7 H -0.31 0.78 -0.21 -0.55 8.41 8.12 2dx2A4 HIS 7 HA -0.22 0.10 0.79 -0.75 4.63 4.54 2dx2A4 HIS 7 HB2 -0.89 0.01 0.04 -0.04 3.26 2.39 2dx2A4 HIS 7 HB3 -0.47 -0.01 0.14 -0.04 3.20 2.81 2dx2A4 HIS 7 HD2 -1.04 -0.02 -0.16 -0.04 6.97 5.70 2dx2A4 HIS 7 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.60 2dx2A4 ALA 8 H -0.12 0.11 -0.20 -0.55 8.40 7.64 2dx2A4 ALA 8 HA -0.03 0.09 0.39 -0.75 4.34 4.03 2dx2A4 ALA 8 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 2dx2A4 LYS 9 H -0.03 0.09 0.03 -0.55 8.42 7.96 2dx2A4 LYS 9 HA -0.01 0.02 0.30 -0.75 4.32 3.88 2dx2A4 LYS 9 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2dx2A4 LYS 9 HB3 -0.02 -0.00 -0.07 -0.04 1.79 1.65 2dx2A4 LYS 9 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.41 2dx2A4 LYS 9 HG3 -0.01 0.02 0.05 -0.04 1.46 1.49 2dx2A4 LYS 9 HD2 -0.02 -0.02 0.10 -0.04 1.69 1.71 2dx2A4 LYS 9 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 2dx2A4 LYS 9 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2dx2A4 LYS 9 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2dx2A4 ALA 10 H -0.05 -0.08 -0.68 -0.55 8.40 7.04 2dx2A4 ALA 10 HA -0.03 -0.11 0.26 -0.75 4.34 3.71 2dx2A4 ALA 10 HB3 -0.03 0.08 -0.00 -0.04 1.41 1.41 2dx2A4 GLY 11 H -0.02 0.01 0.09 -0.55 8.43 7.96 2dx2A4 GLY 11 HA2 -0.02 -0.04 0.23 -0.51 4.01 3.67 2dx2A4 GLY 11 HA3 -0.02 0.12 0.30 -0.51 4.01 3.90