============================================================================= 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 6.364 8.347 -4.293 -99.200 -91.000 TYR 4 0.840 7.170 4.598 4.858 -99.200 -91.000 TYR 13 0.840 24.715 1.245 2.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA13 ALA 24 H -0.00 0.19 -0.02 -0.55 8.40 8.01 1d1fA13 ALA 24 HA -0.01 -0.03 0.13 -0.75 4.34 3.67 1d1fA13 ALA 24 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 1d1fA13 ARG 25 H -0.01 0.23 0.06 -0.55 8.46 8.18 1d1fA13 ARG 25 HA 0.06 0.08 0.41 -0.75 4.34 4.13 1d1fA13 ARG 25 HB2 -0.10 -0.00 0.17 -0.04 1.90 1.92 1d1fA13 ARG 25 HB3 0.03 0.06 0.04 -0.04 1.80 1.89 1d1fA13 ARG 25 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 1d1fA13 ARG 25 HG3 0.03 0.02 0.07 -0.04 1.67 1.75 1d1fA13 ARG 25 HD2 0.01 0.05 0.03 -0.04 3.22 3.26 1d1fA13 ARG 25 HD3 0.01 -0.07 0.05 -0.04 3.22 3.17 1d1fA13 HIS 26 H -0.03 0.14 -0.11 -0.55 8.41 7.86 1d1fA13 HIS 26 HA 0.01 0.09 0.46 -0.75 4.63 4.43 1d1fA13 HIS 26 HB2 0.05 0.02 0.04 -0.04 3.26 3.33 1d1fA13 HIS 26 HB3 0.01 0.05 0.18 -0.04 3.20 3.40 1d1fA13 HIS 26 HD2 0.01 -0.06 -0.20 -0.04 6.97 6.68 1d1fA13 HIS 26 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 1d1fA13 TYR 27 H 0.18 0.45 -1.03 -0.55 8.29 7.34 1d1fA13 TYR 27 HA 0.03 0.11 0.69 -0.75 4.56 4.64 1d1fA13 TYR 27 HB2 0.02 -0.12 -0.21 -0.04 3.06 2.71 1d1fA13 TYR 27 HB3 0.01 0.05 0.03 -0.04 2.98 3.03 1d1fA13 TYR 27 HD2 0.01 -0.01 0.05 -0.04 7.15 7.16 1d1fA13 TYR 27 HE2 0.01 0.00 0.02 -0.04 6.85 6.83 1d1fA13 LYS 28 H 0.11 0.34 0.13 -0.55 8.42 8.44 1d1fA13 LYS 28 HA 0.09 0.14 0.68 -0.75 4.32 4.47 1d1fA13 LYS 28 HB2 0.06 -0.00 0.02 -0.04 1.87 1.91 1d1fA13 LYS 28 HB3 0.06 0.07 0.27 -0.04 1.79 2.15 1d1fA13 LYS 28 HG2 0.04 -0.01 -0.10 -0.04 1.46 1.35 1d1fA13 LYS 28 HG3 0.03 -0.00 -0.03 -0.04 1.46 1.42 1d1fA13 LYS 28 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 1d1fA13 LYS 28 HD3 0.02 0.00 -0.25 -0.04 1.68 1.42 1d1fA13 LYS 28 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 1d1fA13 LYS 28 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1d1fA13 ASN 29 H 0.03 0.19 0.11 -0.55 8.53 8.31 1d1fA13 ASN 29 HA -0.00 0.08 0.30 -0.75 4.76 4.38 1d1fA13 ASN 29 HB2 -0.01 0.03 0.10 -0.04 2.88 2.96 1d1fA13 ASN 29 HB3 -0.04 -0.05 0.02 -0.04 2.79 2.68 1d1fA13 ASN 29 HD21 -0.05 0.03 -0.07 -0.04 7.03 6.90 1d1fA13 ASN 29 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.60 1d1fA13 LEU 30 H -0.05 0.07 -0.46 -0.55 8.37 7.38 1d1fA13 LEU 30 HA -0.06 0.05 0.31 -0.75 4.35 3.89 1d1fA13 LEU 30 HB2 -0.08 0.09 -0.04 -0.04 1.64 1.58 1d1fA13 LEU 30 HB3 -0.10 0.01 -0.01 -0.04 1.64 1.51 1d1fA13 LEU 30 HG -0.16 -0.09 -0.14 -0.04 1.64 1.22 1d1fA13 LEU 30 HD13 -0.51 0.03 0.01 -0.04 0.93 0.42 1d1fA13 LEU 30 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.71 1d1fA13 ILE 31 H 0.01 0.45 -0.17 -0.55 8.25 7.99 1d1fA13 ILE 31 HA 0.02 -0.01 0.41 -0.75 4.18 3.85 1d1fA13 ILE 31 HB 0.04 0.15 0.10 -0.04 1.89 2.13 1d1fA13 ILE 31 HG12 0.07 -0.06 0.08 -0.04 1.49 1.55 1d1fA13 ILE 31 HG13 0.09 0.07 0.16 -0.04 1.21 1.48 1d1fA13 ILE 31 HG23 0.03 -0.02 0.06 -0.04 0.93 0.96 1d1fA13 ILE 31 HD13 0.09 -0.02 0.08 -0.04 0.88 0.98 1d1fA13 GLU 32 H 0.00 0.55 -0.74 -0.55 8.60 7.87 1d1fA13 GLU 32 HA 0.02 0.10 0.74 -0.75 4.29 4.40 1d1fA13 GLU 32 HB2 0.00 0.16 0.09 -0.04 2.09 2.31 1d1fA13 GLU 32 HB3 0.01 -0.05 0.13 -0.04 1.99 2.05 1d1fA13 GLU 32 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.20 1d1fA13 GLU 32 HG3 0.02 -0.05 -0.32 -0.04 2.34 1.96 1d1fA13 ARG 33 H 0.00 0.39 -0.24 -0.55 8.46 8.05 1d1fA13 ARG 33 HA -0.00 0.14 0.68 -0.75 4.34 4.41 1d1fA13 ARG 33 HB2 -0.06 -0.05 0.07 -0.04 1.90 1.81 1d1fA13 ARG 33 HB3 -0.02 0.16 0.21 -0.04 1.80 2.10 1d1fA13 ARG 33 HG2 -0.06 -0.03 -0.04 -0.04 1.67 1.49 1d1fA13 ARG 33 HG3 -0.00 0.01 -0.33 -0.04 1.67 1.30 1d1fA13 ARG 33 HD2 -0.28 0.02 -0.03 -0.04 3.22 2.88 1d1fA13 ARG 33 HD3 -0.22 0.01 0.03 -0.04 3.22 3.00 1d1fA13 GLN 34 H 0.02 0.15 0.01 -0.55 8.47 8.10 1d1fA13 GLN 34 HA 0.04 0.04 0.34 -0.75 4.36 4.03 1d1fA13 GLN 34 HB2 0.03 -0.00 0.03 -0.04 2.15 2.16 1d1fA13 GLN 34 HB3 0.02 0.01 0.12 -0.04 2.02 2.14 1d1fA13 GLN 34 HG2 0.02 0.27 0.05 -0.04 2.40 2.70 1d1fA13 GLN 34 HG3 0.03 -0.06 -0.09 -0.04 2.39 2.23 1d1fA13 GLN 34 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1d1fA13 GLN 34 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1d1fA13 ARG 35 H 0.05 0.08 -0.68 -0.55 8.46 7.36 1d1fA13 ARG 35 HA 0.04 0.06 0.45 -0.75 4.34 4.13 1d1fA13 ARG 35 HB2 0.03 -0.02 0.16 -0.04 1.90 2.03 1d1fA13 ARG 35 HB3 0.03 -0.04 0.03 -0.04 1.80 1.77 1d1fA13 ARG 35 HG2 0.03 -0.05 -0.01 -0.04 1.67 1.60 1d1fA13 ARG 35 HG3 0.04 -0.02 -0.21 -0.04 1.67 1.45 1d1fA13 ARG 35 HD2 0.10 0.13 -0.34 -0.04 3.22 3.07 1d1fA13 ARG 35 HD3 0.06 -0.07 -0.01 -0.04 3.22 3.16 1d1fA13 TYR 36 H 0.13 0.40 -0.94 -0.55 8.29 7.33 1d1fA13 TYR 36 HA -0.00 0.15 0.65 -0.75 4.56 4.60 1d1fA13 TYR 36 HB2 -0.00 0.04 -0.08 -0.04 3.06 2.97 1d1fA13 TYR 36 HB3 -0.00 0.01 0.02 -0.04 2.98 2.96 1d1fA13 TYR 36 HD2 -0.00 0.02 0.01 -0.04 7.15 7.13 1d1fA13 TYR 36 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79