============================================================================= 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 8.766 8.739 -0.787 -99.200 -91.000 TYR 4 0.840 7.359 5.758 4.027 -99.200 -91.000 TYR 13 0.840 22.533 0.759 -1.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA14 ALA 24 H -0.06 0.18 0.08 -0.55 8.40 8.06 1d1fA14 ALA 24 HA -0.19 0.03 0.22 -0.75 4.34 3.64 1d1fA14 ALA 24 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1d1fA14 ARG 25 H -0.01 0.22 0.09 -0.55 8.46 8.20 1d1fA14 ARG 25 HA 0.02 0.08 0.35 -0.75 4.34 4.04 1d1fA14 ARG 25 HB2 0.03 0.04 0.05 -0.04 1.90 1.98 1d1fA14 ARG 25 HB3 0.01 0.04 0.14 -0.04 1.80 1.95 1d1fA14 ARG 25 HG2 0.01 -0.02 0.04 -0.04 1.67 1.67 1d1fA14 ARG 25 HG3 0.05 0.04 -0.15 -0.04 1.67 1.57 1d1fA14 ARG 25 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1d1fA14 ARG 25 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1d1fA14 HIS 26 H 0.07 0.09 -0.62 -0.55 8.41 7.40 1d1fA14 HIS 26 HA 0.03 0.05 0.38 -0.75 4.63 4.34 1d1fA14 HIS 26 HB2 -0.03 -0.00 0.06 -0.04 3.26 3.24 1d1fA14 HIS 26 HB3 -0.12 0.05 -0.01 -0.04 3.20 3.07 1d1fA14 HIS 26 HD2 0.08 0.01 -0.07 -0.04 6.97 6.95 1d1fA14 HIS 26 HE1 0.04 0.02 0.02 -0.04 7.75 7.79 1d1fA14 TYR 27 H 0.08 0.69 -0.42 -0.55 8.29 8.09 1d1fA14 TYR 27 HA -0.16 0.09 0.69 -0.75 4.56 4.42 1d1fA14 TYR 27 HB2 -0.01 0.13 0.04 -0.04 3.06 3.18 1d1fA14 TYR 27 HB3 -0.04 -0.04 0.12 -0.04 2.98 2.99 1d1fA14 TYR 27 HD2 -0.12 0.01 -0.19 -0.04 7.15 6.82 1d1fA14 TYR 27 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 1d1fA14 LYS 28 H 0.06 0.61 -0.25 -0.55 8.42 8.29 1d1fA14 LYS 28 HA 0.03 0.04 0.40 -0.75 4.32 4.05 1d1fA14 LYS 28 HB2 0.03 -0.02 0.16 -0.04 1.87 2.00 1d1fA14 LYS 28 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 1d1fA14 LYS 28 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 1d1fA14 LYS 28 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1d1fA14 LYS 28 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1d1fA14 LYS 28 HD3 0.01 0.02 -0.46 -0.04 1.68 1.22 1d1fA14 LYS 28 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1d1fA14 LYS 28 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1d1fA14 ASN 29 H -0.00 0.17 -0.12 -0.55 8.53 8.03 1d1fA14 ASN 29 HA -0.01 0.08 0.30 -0.75 4.76 4.37 1d1fA14 ASN 29 HB2 -0.03 0.02 0.09 -0.04 2.88 2.92 1d1fA14 ASN 29 HB3 -0.07 -0.02 0.07 -0.04 2.79 2.72 1d1fA14 ASN 29 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.94 1d1fA14 ASN 29 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.63 1d1fA14 LEU 30 H -0.07 0.10 -0.28 -0.55 8.37 7.57 1d1fA14 LEU 30 HA -0.10 0.03 0.30 -0.75 4.35 3.84 1d1fA14 LEU 30 HB2 -0.12 0.18 0.10 -0.04 1.64 1.77 1d1fA14 LEU 30 HB3 -0.16 -0.01 0.00 -0.04 1.64 1.44 1d1fA14 LEU 30 HG -0.17 0.00 0.09 -0.04 1.64 1.53 1d1fA14 LEU 30 HD13 -0.59 0.00 0.03 -0.04 0.93 0.33 1d1fA14 LEU 30 HD23 -0.16 -0.00 0.02 -0.04 0.89 0.71 1d1fA14 ILE 31 H -0.03 0.40 -0.16 -0.55 8.25 7.91 1d1fA14 ILE 31 HA -0.02 -0.01 0.43 -0.75 4.18 3.82 1d1fA14 ILE 31 HB 0.01 0.15 0.09 -0.04 1.89 2.09 1d1fA14 ILE 31 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.45 1d1fA14 ILE 31 HG13 -0.00 0.14 0.11 -0.04 1.21 1.43 1d1fA14 ILE 31 HG23 0.00 -0.02 0.05 -0.04 0.93 0.93 1d1fA14 ILE 31 HD13 0.02 -0.02 0.01 -0.04 0.88 0.86 1d1fA14 GLU 32 H -0.01 0.55 -0.68 -0.55 8.60 7.92 1d1fA14 GLU 32 HA 0.03 0.07 0.71 -0.75 4.29 4.34 1d1fA14 GLU 32 HB2 0.02 0.12 0.11 -0.04 2.09 2.30 1d1fA14 GLU 32 HB3 0.05 -0.06 0.14 -0.04 1.99 2.08 1d1fA14 GLU 32 HG2 0.02 -0.05 -0.08 -0.04 2.34 2.19 1d1fA14 GLU 32 HG3 0.01 0.15 -0.05 -0.04 2.34 2.41 1d1fA14 ARG 33 H -0.01 0.43 -0.30 -0.55 8.46 8.04 1d1fA14 ARG 33 HA 0.05 0.19 0.79 -0.75 4.34 4.61 1d1fA14 ARG 33 HB2 -0.07 -0.01 0.06 -0.04 1.90 1.84 1d1fA14 ARG 33 HB3 -0.04 -0.02 0.08 -0.04 1.80 1.78 1d1fA14 ARG 33 HG2 -0.10 -0.05 -0.02 -0.04 1.67 1.46 1d1fA14 ARG 33 HG3 -0.03 0.02 -0.06 -0.04 1.67 1.55 1d1fA14 ARG 33 HD2 -0.27 0.05 0.07 -0.04 3.22 3.02 1d1fA14 ARG 33 HD3 -0.26 -0.03 -0.07 -0.04 3.22 2.82 1d1fA14 GLN 34 H 0.00 0.18 0.02 -0.55 8.47 8.13 1d1fA14 GLN 34 HA 0.01 0.05 0.38 -0.75 4.36 4.05 1d1fA14 GLN 34 HB2 -0.00 0.00 0.14 -0.04 2.15 2.25 1d1fA14 GLN 34 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1d1fA14 GLN 34 HG2 0.01 0.02 -0.16 -0.04 2.40 2.22 1d1fA14 GLN 34 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 1d1fA14 GLN 34 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1d1fA14 GLN 34 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1d1fA14 ARG 35 H 0.04 0.09 -0.55 -0.55 8.46 7.49 1d1fA14 ARG 35 HA 0.02 0.11 0.53 -0.75 4.34 4.24 1d1fA14 ARG 35 HB2 0.02 -0.04 0.01 -0.04 1.90 1.85 1d1fA14 ARG 35 HB3 0.03 0.06 0.01 -0.04 1.80 1.87 1d1fA14 ARG 35 HG2 0.00 0.01 0.11 -0.04 1.67 1.75 1d1fA14 ARG 35 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1d1fA14 ARG 35 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1d1fA14 ARG 35 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1d1fA14 TYR 36 H 0.12 0.59 -0.72 -0.55 8.29 7.72 1d1fA14 TYR 36 HA -0.01 0.15 0.66 -0.75 4.56 4.61 1d1fA14 TYR 36 HB2 -0.01 0.18 0.02 -0.04 3.06 3.21 1d1fA14 TYR 36 HB3 -0.01 0.07 0.15 -0.04 2.98 3.14 1d1fA14 TYR 36 HD2 -0.01 0.05 0.03 -0.04 7.15 7.18 1d1fA14 TYR 36 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.78