============================================================================= 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 4.082 -3.221 3.354 -99.200 -91.000 TRP 4 1.040 2.515 -0.845 -3.398 -99.200 -91.000 TRP6 4 1.020 4.725 -1.178 -2.681 -99.200 -91.000 HIS 7 0.900 4.235 2.376 2.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A8 ILE 1 HA 0.00 0.02 0.20 -0.75 4.18 3.65 2dx2A8 ILE 1 HB 0.23 -0.16 -0.02 -0.04 1.89 1.89 2dx2A8 ILE 1 HG12 -0.19 0.04 0.02 -0.04 1.49 1.33 2dx2A8 ILE 1 HG13 -0.33 0.05 0.05 -0.04 1.21 0.94 2dx2A8 ILE 1 HG23 0.05 0.00 0.08 -0.04 0.93 1.02 2dx2A8 ILE 1 HD13 -0.77 0.01 0.01 -0.04 0.88 0.08 2dx2A8 ASN 2 H 0.09 0.16 0.12 -0.55 8.53 8.36 2dx2A8 ASN 2 HA 0.09 0.12 0.37 -0.75 4.76 4.59 2dx2A8 ASN 2 HB2 0.08 0.05 0.08 -0.04 2.88 3.05 2dx2A8 ASN 2 HB3 0.07 0.03 0.16 -0.04 2.79 3.01 2dx2A8 ASN 2 HD21 0.12 0.01 -0.06 -0.04 7.03 7.05 2dx2A8 ASN 2 HD22 0.09 0.03 -0.12 -0.04 7.74 7.70 2dx2A8 TYR 3 H 0.30 0.09 -0.19 -0.55 8.29 7.93 2dx2A8 TYR 3 HA 0.09 0.12 0.44 -0.75 4.56 4.46 2dx2A8 TYR 3 HB2 0.11 0.02 0.06 -0.04 3.06 3.21 2dx2A8 TYR 3 HB3 0.19 -0.02 0.02 -0.04 2.98 3.13 2dx2A8 TYR 3 HD2 0.23 0.00 -0.04 -0.04 7.15 7.30 2dx2A8 TYR 3 HE2 0.15 0.03 -0.04 -0.04 6.85 6.94 2dx2A8 TRP 4 H 0.38 0.25 -0.58 -0.55 7.97 7.47 2dx2A8 TRP 4 HA -0.22 0.02 0.31 -0.75 4.62 3.98 2dx2A8 TRP 4 HB2 0.01 0.13 0.16 -0.04 3.23 3.49 2dx2A8 TRP 4 HB3 -0.03 0.02 -0.03 -0.04 3.23 3.15 2dx2A8 TRP 4 HD1 -0.01 -0.00 -0.06 -0.04 7.22 7.11 2dx2A8 TRP 4 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.16 2dx2A8 TRP 4 HE3 0.06 -0.12 -0.10 -0.04 7.59 7.38 2dx2A8 TRP 4 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.39 2dx2A8 TRP 4 HZ3 0.14 -0.04 -0.04 -0.04 7.13 7.15 2dx2A8 TRP 4 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 2dx2A8 LEU 5 H 0.09 0.42 -0.54 -0.55 8.37 7.79 2dx2A8 LEU 5 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 2dx2A8 LEU 5 HB2 0.04 0.34 0.20 -0.04 1.64 2.18 2dx2A8 LEU 5 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 2dx2A8 LEU 5 HG -0.00 -0.06 0.11 -0.04 1.64 1.64 2dx2A8 LEU 5 HD13 0.04 -0.01 0.01 -0.04 0.93 0.94 2dx2A8 LEU 5 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 2dx2A8 ALA 6 H -0.27 0.70 -0.54 -0.55 8.40 7.73 2dx2A8 ALA 6 HA -0.24 0.05 0.54 -0.75 4.34 3.93 2dx2A8 ALA 6 HB3 -0.42 0.01 0.09 -0.04 1.41 1.05 2dx2A8 HIS 7 H -0.41 0.73 -0.20 -0.55 8.41 7.98 2dx2A8 HIS 7 HA -0.30 0.10 0.83 -0.75 4.63 4.50 2dx2A8 HIS 7 HB2 -1.10 0.01 0.07 -0.04 3.26 2.20 2dx2A8 HIS 7 HB3 -0.60 0.01 0.17 -0.04 3.20 2.74 2dx2A8 HIS 7 HD2 -0.85 -0.01 -0.12 -0.04 6.97 5.93 2dx2A8 HIS 7 HE1 -0.09 -0.03 -0.02 -0.04 7.75 7.56 2dx2A8 ALA 8 H -0.19 0.10 -0.22 -0.55 8.40 7.54 2dx2A8 ALA 8 HA -0.08 0.09 0.37 -0.75 4.34 3.97 2dx2A8 ALA 8 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2dx2A8 LYS 9 H -0.06 0.11 0.02 -0.55 8.42 7.94 2dx2A8 LYS 9 HA -0.03 0.03 0.26 -0.75 4.32 3.83 2dx2A8 LYS 9 HB2 -0.06 -0.00 0.07 -0.04 1.87 1.84 2dx2A8 LYS 9 HB3 -0.04 -0.01 -0.08 -0.04 1.79 1.63 2dx2A8 LYS 9 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 2dx2A8 LYS 9 HG3 -0.03 0.00 0.04 -0.04 1.46 1.44 2dx2A8 LYS 9 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2dx2A8 LYS 9 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2dx2A8 LYS 9 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2dx2A8 LYS 9 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2dx2A8 ALA 10 H -0.09 -0.04 -0.71 -0.55 8.40 7.01 2dx2A8 ALA 10 HA -0.05 -0.13 0.27 -0.75 4.34 3.69 2dx2A8 ALA 10 HB3 -0.07 0.06 0.01 -0.04 1.41 1.36 2dx2A8 GLY 11 H -0.03 -0.00 0.14 -0.55 8.43 8.00 2dx2A8 GLY 11 HA2 -0.01 0.16 0.27 -0.51 4.01 3.92 2dx2A8 GLY 11 HA3 -0.01 -0.05 0.25 -0.51 4.01 3.68