============================================================================= 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 4.043 -2.662 3.199 -99.200 -91.000 TRP 4 1.040 2.657 -0.346 -3.394 -99.200 -91.000 TRP6 4 1.020 4.768 -1.086 -2.679 -99.200 -91.000 HIS 7 0.900 4.003 2.952 2.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A5 ILE 1 HA 0.05 -0.02 0.22 -0.75 4.18 3.67 2dx2A5 ILE 1 HB 0.21 -0.24 0.06 -0.04 1.89 1.88 2dx2A5 ILE 1 HG12 0.07 0.06 -0.01 -0.04 1.49 1.58 2dx2A5 ILE 1 HG13 -0.14 0.07 0.04 -0.04 1.21 1.14 2dx2A5 ILE 1 HG23 0.06 0.03 0.05 -0.04 0.93 1.02 2dx2A5 ILE 1 HD13 0.20 -0.01 -0.21 -0.04 0.88 0.82 2dx2A5 ASN 2 H 0.12 0.12 0.15 -0.55 8.53 8.38 2dx2A5 ASN 2 HA 0.10 0.30 0.91 -0.75 4.76 5.32 2dx2A5 ASN 2 HB2 0.07 0.02 0.08 -0.04 2.88 3.01 2dx2A5 ASN 2 HB3 0.09 0.01 -0.01 -0.04 2.79 2.84 2dx2A5 ASN 2 HD21 0.04 0.08 -0.07 -0.04 7.03 7.05 2dx2A5 ASN 2 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 2dx2A5 TYR 3 H 0.31 0.10 0.02 -0.55 8.29 8.17 2dx2A5 TYR 3 HA 0.10 0.11 0.38 -0.75 4.56 4.39 2dx2A5 TYR 3 HB2 0.12 0.04 0.11 -0.04 3.06 3.28 2dx2A5 TYR 3 HB3 0.23 0.02 0.05 -0.04 2.98 3.23 2dx2A5 TYR 3 HD2 0.21 0.01 0.00 -0.04 7.15 7.33 2dx2A5 TYR 3 HE2 0.07 0.03 -0.04 -0.04 6.85 6.87 2dx2A5 TRP 4 H 0.38 0.16 -0.80 -0.55 7.97 7.16 2dx2A5 TRP 4 HA -0.28 0.08 0.29 -0.75 4.62 3.96 2dx2A5 TRP 4 HB2 -0.03 0.11 -0.04 -0.04 3.23 3.23 2dx2A5 TRP 4 HB3 -0.05 0.05 -0.12 -0.04 3.23 3.08 2dx2A5 TRP 4 HD1 -0.03 0.05 -0.05 -0.04 7.22 7.15 2dx2A5 TRP 4 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.14 2dx2A5 TRP 4 HE3 -0.05 -0.14 -0.18 -0.04 7.59 7.17 2dx2A5 TRP 4 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 2dx2A5 TRP 4 HZ3 0.14 -0.02 -0.07 -0.04 7.13 7.14 2dx2A5 TRP 4 HH2 0.01 0.00 -0.03 -0.04 7.19 7.13 2dx2A5 LEU 5 H 0.10 0.68 -0.36 -0.55 8.37 8.24 2dx2A5 LEU 5 HA 0.02 0.02 0.40 -0.75 4.35 4.03 2dx2A5 LEU 5 HB2 0.06 0.29 0.17 -0.04 1.64 2.12 2dx2A5 LEU 5 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2dx2A5 LEU 5 HG 0.03 -0.03 0.09 -0.04 1.64 1.68 2dx2A5 LEU 5 HD13 0.07 -0.02 0.02 -0.04 0.93 0.97 2dx2A5 LEU 5 HD23 0.04 -0.01 0.04 -0.04 0.89 0.91 2dx2A5 ALA 6 H -0.21 0.62 -0.55 -0.55 8.40 7.71 2dx2A5 ALA 6 HA -0.19 0.09 0.57 -0.75 4.34 4.05 2dx2A5 ALA 6 HB3 -0.26 -0.01 0.09 -0.04 1.41 1.20 2dx2A5 HIS 7 H -0.32 0.65 -0.25 -0.55 8.41 7.95 2dx2A5 HIS 7 HA -0.24 0.14 0.80 -0.75 4.63 4.59 2dx2A5 HIS 7 HB2 -0.91 0.02 0.04 -0.04 3.26 2.37 2dx2A5 HIS 7 HB3 -0.48 -0.04 0.15 -0.04 3.20 2.79 2dx2A5 HIS 7 HD2 -0.93 -0.01 -0.14 -0.04 6.97 5.85 2dx2A5 HIS 7 HE1 -0.09 -0.02 -0.02 -0.04 7.75 7.58 2dx2A5 ALA 8 H -0.12 0.13 -0.19 -0.55 8.40 7.67 2dx2A5 ALA 8 HA 0.01 0.09 0.30 -0.75 4.34 3.99 2dx2A5 ALA 8 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2dx2A5 LYS 9 H -0.04 0.11 -0.06 -0.55 8.42 7.88 2dx2A5 LYS 9 HA -0.01 0.04 0.26 -0.75 4.32 3.86 2dx2A5 LYS 9 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.79 2dx2A5 LYS 9 HB3 -0.02 0.04 -0.08 -0.04 1.79 1.69 2dx2A5 LYS 9 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 2dx2A5 LYS 9 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2dx2A5 LYS 9 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 2dx2A5 LYS 9 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 2dx2A5 LYS 9 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2dx2A5 LYS 9 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 2dx2A5 ALA 10 H -0.05 -0.06 -0.67 -0.55 8.40 7.07 2dx2A5 ALA 10 HA -0.03 -0.06 0.30 -0.75 4.34 3.79 2dx2A5 ALA 10 HB3 -0.06 -0.05 0.09 -0.04 1.41 1.34 2dx2A5 GLY 11 H -0.06 0.60 -0.04 -0.55 8.43 8.39 2dx2A5 GLY 11 HA2 0.01 0.12 0.64 -0.51 4.01 4.26 2dx2A5 GLY 11 HA3 0.03 -0.07 0.18 -0.51 4.01 3.64