============================================================================= 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 8.936 8.165 -3.393 -99.200 -91.000 TYR 4 0.840 7.326 5.310 4.314 -99.200 -91.000 TYR 13 0.840 21.365 -3.531 -1.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA16 ALA 24 H 0.02 0.20 0.04 -0.55 8.40 8.11 1d1fA16 ALA 24 HA 0.09 0.00 0.06 -0.75 4.34 3.74 1d1fA16 ALA 24 HB3 -0.01 0.02 0.01 -0.04 1.41 1.38 1d1fA16 ARG 25 H 0.07 0.28 0.08 -0.55 8.46 8.33 1d1fA16 ARG 25 HA 0.06 0.10 0.40 -0.75 4.34 4.15 1d1fA16 ARG 25 HB2 0.06 0.05 0.08 -0.04 1.90 2.05 1d1fA16 ARG 25 HB3 0.05 0.05 0.14 -0.04 1.80 2.00 1d1fA16 ARG 25 HG2 0.10 0.03 -0.05 -0.04 1.67 1.71 1d1fA16 ARG 25 HG3 0.05 0.07 0.02 -0.04 1.67 1.77 1d1fA16 ARG 25 HD2 0.04 0.07 0.07 -0.04 3.22 3.36 1d1fA16 ARG 25 HD3 0.08 -0.16 0.10 -0.04 3.22 3.19 1d1fA16 HIS 26 H 0.17 0.12 -0.26 -0.55 8.41 7.89 1d1fA16 HIS 26 HA 0.03 0.10 0.45 -0.75 4.63 4.45 1d1fA16 HIS 26 HB2 0.03 0.00 0.08 -0.04 3.26 3.33 1d1fA16 HIS 26 HB3 0.05 0.03 0.03 -0.04 3.20 3.27 1d1fA16 HIS 26 HD2 0.01 0.01 0.05 -0.04 6.97 7.00 1d1fA16 HIS 26 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 1d1fA16 TYR 27 H 0.12 0.44 -1.11 -0.55 8.29 7.19 1d1fA16 TYR 27 HA -0.09 0.12 0.69 -0.75 4.56 4.52 1d1fA16 TYR 27 HB2 0.00 -0.12 -0.17 -0.04 3.06 2.73 1d1fA16 TYR 27 HB3 -0.01 0.07 0.04 -0.04 2.98 3.04 1d1fA16 TYR 27 HD2 -0.00 -0.02 0.06 -0.04 7.15 7.14 1d1fA16 TYR 27 HE2 -0.00 0.00 0.02 -0.04 6.85 6.83 1d1fA16 LYS 28 H 0.03 0.36 0.14 -0.55 8.42 8.39 1d1fA16 LYS 28 HA 0.06 0.12 0.62 -0.75 4.32 4.37 1d1fA16 LYS 28 HB2 0.03 0.14 0.24 -0.04 1.87 2.24 1d1fA16 LYS 28 HB3 0.03 0.01 -0.05 -0.04 1.79 1.74 1d1fA16 LYS 28 HG2 0.05 -0.00 -0.01 -0.04 1.46 1.46 1d1fA16 LYS 28 HG3 0.05 0.01 0.14 -0.04 1.46 1.62 1d1fA16 LYS 28 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1d1fA16 LYS 28 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1d1fA16 LYS 28 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1d1fA16 LYS 28 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1d1fA16 ASN 29 H -0.05 0.13 -0.03 -0.55 8.53 8.03 1d1fA16 ASN 29 HA -0.01 0.11 0.25 -0.75 4.76 4.36 1d1fA16 ASN 29 HB2 -0.10 0.03 0.05 -0.04 2.88 2.82 1d1fA16 ASN 29 HB3 -0.15 -0.04 -0.04 -0.04 2.79 2.52 1d1fA16 ASN 29 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.91 1d1fA16 ASN 29 HD22 -0.04 0.03 -0.04 -0.04 7.74 7.66 1d1fA16 LEU 30 H -0.10 0.09 -0.50 -0.55 8.37 7.31 1d1fA16 LEU 30 HA -0.03 0.08 0.36 -0.75 4.35 4.00 1d1fA16 LEU 30 HB2 -0.05 0.08 0.06 -0.04 1.64 1.69 1d1fA16 LEU 30 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 1d1fA16 LEU 30 HG -0.21 0.03 0.01 -0.04 1.64 1.43 1d1fA16 LEU 30 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 1d1fA16 LEU 30 HD23 -0.24 -0.02 -0.07 -0.04 0.89 0.53 1d1fA16 ILE 31 H 0.02 0.23 -0.07 -0.55 8.25 7.88 1d1fA16 ILE 31 HA 0.02 0.03 0.50 -0.75 4.18 3.97 1d1fA16 ILE 31 HB 0.05 0.05 0.18 -0.04 1.89 2.13 1d1fA16 ILE 31 HG12 0.06 -0.02 0.06 -0.04 1.49 1.55 1d1fA16 ILE 31 HG13 0.10 -0.01 0.14 -0.04 1.21 1.40 1d1fA16 ILE 31 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 1d1fA16 ILE 31 HD13 0.09 -0.01 0.04 -0.04 0.88 0.96 1d1fA16 GLU 32 H 0.02 0.50 -0.62 -0.55 8.60 7.96 1d1fA16 GLU 32 HA 0.03 0.11 0.72 -0.75 4.29 4.39 1d1fA16 GLU 32 HB2 0.04 -0.02 -0.25 -0.04 2.09 1.82 1d1fA16 GLU 32 HB3 0.08 -0.02 0.10 -0.04 1.99 2.11 1d1fA16 GLU 32 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.24 1d1fA16 GLU 32 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 1d1fA16 ARG 33 H 0.02 0.28 -0.43 -0.55 8.46 7.78 1d1fA16 ARG 33 HA 0.12 0.14 0.85 -0.75 4.34 4.70 1d1fA16 ARG 33 HB2 0.02 0.10 0.16 -0.04 1.90 2.13 1d1fA16 ARG 33 HB3 0.01 0.05 0.17 -0.04 1.80 1.99 1d1fA16 ARG 33 HG2 0.06 0.01 0.07 -0.04 1.67 1.77 1d1fA16 ARG 33 HG3 0.01 -0.07 -0.00 -0.04 1.67 1.57 1d1fA16 ARG 33 HD2 0.01 -0.05 -0.15 -0.04 3.22 3.00 1d1fA16 ARG 33 HD3 0.04 -0.10 -0.18 -0.04 3.22 2.94 1d1fA16 GLN 34 H -0.01 0.17 0.02 -0.55 8.47 8.10 1d1fA16 GLN 34 HA -0.03 0.03 0.31 -0.75 4.36 3.91 1d1fA16 GLN 34 HB2 -0.05 0.04 0.01 -0.04 2.15 2.11 1d1fA16 GLN 34 HB3 -0.05 -0.00 0.02 -0.04 2.02 1.96 1d1fA16 GLN 34 HG2 -0.01 -0.02 0.09 -0.04 2.40 2.42 1d1fA16 GLN 34 HG3 -0.01 0.05 0.14 -0.04 2.39 2.53 1d1fA16 GLN 34 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.94 1d1fA16 GLN 34 HE22 -0.00 -0.02 0.04 -0.04 7.69 7.66 1d1fA16 ARG 35 H -0.22 0.08 -0.65 -0.55 8.46 7.11 1d1fA16 ARG 35 HA -0.24 0.12 0.67 -0.75 4.34 4.14 1d1fA16 ARG 35 HB2 -0.72 0.02 -0.03 -0.04 1.90 1.13 1d1fA16 ARG 35 HB3 -0.90 -0.00 -0.04 -0.04 1.80 0.82 1d1fA16 ARG 35 HG2 -0.21 -0.01 -0.02 -0.04 1.67 1.39 1d1fA16 ARG 35 HG3 -0.19 0.02 0.01 -0.04 1.67 1.47 1d1fA16 ARG 35 HD2 -0.14 -0.06 -0.26 -0.04 3.22 2.73 1d1fA16 ARG 35 HD3 -0.13 0.02 -0.07 -0.04 3.22 2.99 1d1fA16 TYR 36 H -0.23 0.61 -0.02 -0.55 8.29 8.10 1d1fA16 TYR 36 HA -0.00 0.17 0.65 -0.75 4.56 4.63 1d1fA16 TYR 36 HB2 -0.01 0.05 0.13 -0.04 3.06 3.20 1d1fA16 TYR 36 HB3 -0.00 -0.03 0.07 -0.04 2.98 2.97 1d1fA16 TYR 36 HD2 -0.00 0.11 -0.00 -0.04 7.15 7.21 1d1fA16 TYR 36 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78