============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 3 0.900 8.100 8.800 -2.921 -99.200 -91.000 TYR 4 0.840 7.849 5.590 4.453 -99.200 -91.000 TYR 13 0.840 23.885 -0.491 -0.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA17 ALA 24 H 0.02 0.20 -0.00 -0.55 8.40 8.07 1d1fA17 ALA 24 HA 0.04 -0.03 0.13 -0.75 4.34 3.73 1d1fA17 ALA 24 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1d1fA17 ARG 25 H 0.06 0.25 0.08 -0.55 8.46 8.29 1d1fA17 ARG 25 HA 0.06 0.10 0.39 -0.75 4.34 4.13 1d1fA17 ARG 25 HB2 0.05 -0.05 0.16 -0.04 1.90 2.02 1d1fA17 ARG 25 HB3 0.04 0.06 0.04 -0.04 1.80 1.91 1d1fA17 ARG 25 HG2 0.03 0.04 0.06 -0.04 1.67 1.76 1d1fA17 ARG 25 HG3 0.03 -0.01 0.11 -0.04 1.67 1.77 1d1fA17 ARG 25 HD2 0.02 0.04 0.03 -0.04 3.22 3.26 1d1fA17 ARG 25 HD3 0.02 -0.00 0.05 -0.04 3.22 3.25 1d1fA17 HIS 26 H 0.16 0.13 -0.11 -0.55 8.41 8.04 1d1fA17 HIS 26 HA 0.02 0.10 0.40 -0.75 4.63 4.40 1d1fA17 HIS 26 HB2 0.03 -0.00 0.09 -0.04 3.26 3.35 1d1fA17 HIS 26 HB3 0.07 0.03 -0.04 -0.04 3.20 3.22 1d1fA17 HIS 26 HD2 0.04 0.01 0.00 -0.04 6.97 6.97 1d1fA17 HIS 26 HE1 -0.01 0.02 0.04 -0.04 7.75 7.76 1d1fA17 TYR 27 H 0.18 0.31 -1.12 -0.55 8.29 7.11 1d1fA17 TYR 27 HA -0.07 0.14 0.76 -0.75 4.56 4.64 1d1fA17 TYR 27 HB2 -0.02 -0.13 -0.08 -0.04 3.06 2.79 1d1fA17 TYR 27 HB3 -0.01 0.07 0.06 -0.04 2.98 3.07 1d1fA17 TYR 27 HD2 -0.06 -0.00 0.01 -0.04 7.15 7.06 1d1fA17 TYR 27 HE2 -0.04 0.01 0.01 -0.04 6.85 6.78 1d1fA17 LYS 28 H 0.07 0.45 -0.11 -0.55 8.42 8.27 1d1fA17 LYS 28 HA 0.04 0.11 0.63 -0.75 4.32 4.35 1d1fA17 LYS 28 HB2 0.05 0.07 0.21 -0.04 1.87 2.17 1d1fA17 LYS 28 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 1d1fA17 LYS 28 HG2 0.03 -0.01 0.01 -0.04 1.46 1.46 1d1fA17 LYS 28 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.44 1d1fA17 LYS 28 HD2 0.01 -0.09 -0.02 -0.04 1.69 1.56 1d1fA17 LYS 28 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1d1fA17 LYS 28 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1d1fA17 LYS 28 HE3 0.00 0.01 -0.35 -0.04 2.99 2.62 1d1fA17 ASN 29 H -0.01 0.17 -0.03 -0.55 8.53 8.11 1d1fA17 ASN 29 HA -0.04 0.06 0.27 -0.75 4.76 4.30 1d1fA17 ASN 29 HB2 -0.04 0.04 0.06 -0.04 2.88 2.91 1d1fA17 ASN 29 HB3 -0.10 0.03 -0.05 -0.04 2.79 2.63 1d1fA17 ASN 29 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 1d1fA17 ASN 29 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 1d1fA17 LEU 30 H -0.15 0.09 -0.49 -0.55 8.37 7.27 1d1fA17 LEU 30 HA -0.10 0.03 0.29 -0.75 4.35 3.82 1d1fA17 LEU 30 HB2 -0.16 0.13 0.01 -0.04 1.64 1.58 1d1fA17 LEU 30 HB3 -0.10 -0.01 -0.03 -0.04 1.64 1.46 1d1fA17 LEU 30 HG -0.46 0.03 0.01 -0.04 1.64 1.18 1d1fA17 LEU 30 HD13 -0.15 0.00 0.00 -0.04 0.93 0.74 1d1fA17 LEU 30 HD23 -0.36 -0.02 -0.06 -0.04 0.89 0.42 1d1fA17 ILE 31 H -0.03 0.53 -0.09 -0.55 8.25 8.11 1d1fA17 ILE 31 HA -0.00 -0.03 0.44 -0.75 4.18 3.84 1d1fA17 ILE 31 HB 0.00 0.16 0.10 -0.04 1.89 2.11 1d1fA17 ILE 31 HG12 0.03 -0.03 0.07 -0.04 1.49 1.52 1d1fA17 ILE 31 HG13 0.02 -0.04 0.08 -0.04 1.21 1.23 1d1fA17 ILE 31 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.88 1d1fA17 ILE 31 HD13 0.03 -0.02 0.12 -0.04 0.88 0.97 1d1fA17 GLU 32 H -0.03 0.55 -0.67 -0.55 8.60 7.91 1d1fA17 GLU 32 HA 0.01 0.09 0.64 -0.75 4.29 4.27 1d1fA17 GLU 32 HB2 -0.04 0.18 0.10 -0.04 2.09 2.28 1d1fA17 GLU 32 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.04 1d1fA17 GLU 32 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.23 1d1fA17 GLU 32 HG3 0.00 -0.01 -0.20 -0.04 2.34 2.09 1d1fA17 ARG 33 H -0.01 0.25 -0.63 -0.55 8.46 7.52 1d1fA17 ARG 33 HA -0.02 0.17 0.75 -0.75 4.34 4.48 1d1fA17 ARG 33 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.87 1d1fA17 ARG 33 HB3 -0.02 0.02 0.22 -0.04 1.80 1.98 1d1fA17 ARG 33 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1d1fA17 ARG 33 HG3 0.02 0.00 -0.29 -0.04 1.67 1.36 1d1fA17 ARG 33 HD2 0.03 0.00 -0.04 -0.04 3.22 3.18 1d1fA17 ARG 33 HD3 -0.04 0.04 0.03 -0.04 3.22 3.20 1d1fA17 GLN 34 H 0.01 0.17 0.08 -0.55 8.47 8.19 1d1fA17 GLN 34 HA 0.03 0.03 0.36 -0.75 4.36 4.03 1d1fA17 GLN 34 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 1d1fA17 GLN 34 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 1d1fA17 GLN 34 HG2 0.01 0.00 0.08 -0.04 2.40 2.46 1d1fA17 GLN 34 HG3 0.01 -0.00 0.12 -0.04 2.39 2.48 1d1fA17 GLN 34 HE21 0.01 0.01 0.03 -0.04 6.97 6.97 1d1fA17 GLN 34 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 1d1fA17 ARG 35 H 0.04 0.12 -0.42 -0.55 8.46 7.65 1d1fA17 ARG 35 HA 0.03 0.11 0.59 -0.75 4.34 4.32 1d1fA17 ARG 35 HB2 0.05 0.04 0.06 -0.04 1.90 2.00 1d1fA17 ARG 35 HB3 0.03 -0.01 0.14 -0.04 1.80 1.91 1d1fA17 ARG 35 HG2 0.02 0.01 -0.07 -0.04 1.67 1.59 1d1fA17 ARG 35 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.59 1d1fA17 ARG 35 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1d1fA17 ARG 35 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1d1fA17 TYR 36 H 0.12 0.44 -0.59 -0.55 8.29 7.71 1d1fA17 TYR 36 HA -0.00 0.16 0.67 -0.75 4.56 4.64 1d1fA17 TYR 36 HB2 -0.01 0.11 -0.11 -0.04 3.06 3.01 1d1fA17 TYR 36 HB3 -0.01 0.06 0.10 -0.04 2.98 3.09 1d1fA17 TYR 36 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 1d1fA17 TYR 36 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.79