============================================================================= 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 8.843 8.518 -2.556 -99.200 -91.000 TYR 4 0.840 7.027 5.695 3.945 -99.200 -91.000 TYR 13 0.840 23.744 0.090 -1.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA4 ALA 24 H 0.02 0.20 0.03 -0.55 8.40 8.10 1d1fA4 ALA 24 HA 0.04 -0.05 0.11 -0.75 4.34 3.68 1d1fA4 ALA 24 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1d1fA4 ARG 25 H 0.07 0.16 0.13 -0.55 8.46 8.27 1d1fA4 ARG 25 HA 0.05 0.25 0.84 -0.75 4.34 4.73 1d1fA4 ARG 25 HB2 0.03 0.05 0.06 -0.04 1.90 2.01 1d1fA4 ARG 25 HB3 0.04 -0.01 0.11 -0.04 1.80 1.90 1d1fA4 ARG 25 HG2 0.01 0.04 -0.00 -0.04 1.67 1.67 1d1fA4 ARG 25 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 1d1fA4 ARG 25 HD2 0.02 0.03 0.05 -0.04 3.22 3.28 1d1fA4 ARG 25 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1d1fA4 HIS 26 H 0.16 0.09 0.15 -0.55 8.41 8.26 1d1fA4 HIS 26 HA 0.05 0.11 0.40 -0.75 4.63 4.44 1d1fA4 HIS 26 HB2 0.04 0.01 0.15 -0.04 3.26 3.42 1d1fA4 HIS 26 HB3 0.10 0.04 0.01 -0.04 3.20 3.30 1d1fA4 HIS 26 HD2 0.02 0.01 0.04 -0.04 6.97 7.00 1d1fA4 HIS 26 HE1 0.03 0.02 0.04 -0.04 7.75 7.80 1d1fA4 TYR 27 H 0.24 -0.02 -1.23 -0.55 8.29 6.72 1d1fA4 TYR 27 HA 0.07 0.18 0.68 -0.75 4.56 4.73 1d1fA4 TYR 27 HB2 0.04 -0.11 -0.13 -0.04 3.06 2.82 1d1fA4 TYR 27 HB3 0.02 0.08 0.01 -0.04 2.98 3.05 1d1fA4 TYR 27 HD2 0.03 0.01 -0.15 -0.04 7.15 7.00 1d1fA4 TYR 27 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1d1fA4 LYS 28 H 0.08 0.48 -0.28 -0.55 8.42 8.15 1d1fA4 LYS 28 HA 0.03 0.15 0.63 -0.75 4.32 4.38 1d1fA4 LYS 28 HB2 0.03 0.05 0.20 -0.04 1.87 2.11 1d1fA4 LYS 28 HB3 0.01 0.06 0.24 -0.04 1.79 2.06 1d1fA4 LYS 28 HG2 -0.00 -0.05 -0.25 -0.04 1.46 1.12 1d1fA4 LYS 28 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 1d1fA4 LYS 28 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 1d1fA4 LYS 28 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1d1fA4 LYS 28 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1d1fA4 LYS 28 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1d1fA4 ASN 29 H -0.02 0.21 0.01 -0.55 8.53 8.18 1d1fA4 ASN 29 HA -0.04 0.08 0.22 -0.75 4.76 4.27 1d1fA4 ASN 29 HB2 -0.06 0.04 0.07 -0.04 2.88 2.89 1d1fA4 ASN 29 HB3 -0.06 -0.01 0.02 -0.04 2.79 2.71 1d1fA4 ASN 29 HD21 -0.08 -0.00 -0.03 -0.04 7.03 6.87 1d1fA4 ASN 29 HD22 -0.10 0.04 -0.06 -0.04 7.74 7.57 1d1fA4 LEU 30 H -0.09 0.09 -0.47 -0.55 8.37 7.34 1d1fA4 LEU 30 HA -0.10 0.04 0.25 -0.75 4.35 3.79 1d1fA4 LEU 30 HB2 -0.20 0.14 -0.14 -0.04 1.64 1.40 1d1fA4 LEU 30 HB3 -0.19 0.03 -0.06 -0.04 1.64 1.38 1d1fA4 LEU 30 HG -0.77 0.02 -0.00 -0.04 1.64 0.84 1d1fA4 LEU 30 HD13 -0.19 0.01 0.00 -0.04 0.93 0.71 1d1fA4 LEU 30 HD23 -0.16 -0.03 -0.03 -0.04 0.89 0.62 1d1fA4 ILE 31 H -0.04 0.47 -0.46 -0.55 8.25 7.67 1d1fA4 ILE 31 HA -0.02 0.14 0.81 -0.75 4.18 4.36 1d1fA4 ILE 31 HB -0.00 0.03 0.19 -0.04 1.89 2.07 1d1fA4 ILE 31 HG12 -0.01 -0.00 -0.03 -0.04 1.49 1.40 1d1fA4 ILE 31 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 1d1fA4 ILE 31 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1d1fA4 ILE 31 HD13 0.03 -0.01 0.04 -0.04 0.88 0.90 1d1fA4 GLU 32 H -0.01 0.59 0.11 -0.55 8.60 8.74 1d1fA4 GLU 32 HA 0.01 0.03 0.34 -0.75 4.29 3.91 1d1fA4 GLU 32 HB2 0.00 -0.01 -0.00 -0.04 2.09 2.03 1d1fA4 GLU 32 HB3 -0.01 -0.07 -0.17 -0.04 1.99 1.69 1d1fA4 GLU 32 HG2 0.01 0.03 0.03 -0.04 2.34 2.36 1d1fA4 GLU 32 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 1d1fA4 ARG 33 H -0.01 0.38 -0.95 -0.55 8.46 7.32 1d1fA4 ARG 33 HA 0.00 0.09 0.58 -0.75 4.34 4.26 1d1fA4 ARG 33 HB2 -0.05 -0.05 -0.16 -0.04 1.90 1.59 1d1fA4 ARG 33 HB3 -0.03 0.08 -0.13 -0.04 1.80 1.68 1d1fA4 ARG 33 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 1d1fA4 ARG 33 HG3 -0.12 -0.02 0.03 -0.04 1.67 1.51 1d1fA4 ARG 33 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.04 1d1fA4 ARG 33 HD3 -0.08 -0.06 -0.10 -0.04 3.22 2.93 1d1fA4 GLN 34 H 0.01 0.56 -0.04 -0.55 8.47 8.45 1d1fA4 GLN 34 HA 0.03 0.08 0.51 -0.75 4.36 4.23 1d1fA4 GLN 34 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 1d1fA4 GLN 34 HB3 0.01 -0.06 0.13 -0.04 2.02 2.05 1d1fA4 GLN 34 HG2 0.00 -0.05 0.08 -0.04 2.40 2.39 1d1fA4 GLN 34 HG3 -0.00 0.07 0.17 -0.04 2.39 2.59 1d1fA4 GLN 34 HE21 -0.02 0.46 0.30 -0.04 6.97 7.67 1d1fA4 GLN 34 HE22 -0.01 -0.11 0.08 -0.04 7.69 7.61 1d1fA4 ARG 35 H 0.04 0.14 -0.62 -0.55 8.46 7.47 1d1fA4 ARG 35 HA 0.03 0.13 0.62 -0.75 4.34 4.36 1d1fA4 ARG 35 HB2 0.04 0.12 0.03 -0.04 1.90 2.05 1d1fA4 ARG 35 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 1d1fA4 ARG 35 HG2 0.02 0.02 -0.09 -0.04 1.67 1.58 1d1fA4 ARG 35 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1d1fA4 ARG 35 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.09 1d1fA4 ARG 35 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1d1fA4 TYR 36 H 0.12 0.30 -0.98 -0.55 8.29 7.18 1d1fA4 TYR 36 HA -0.01 0.17 0.63 -0.75 4.56 4.60 1d1fA4 TYR 36 HB2 -0.01 -0.01 -0.08 -0.04 3.06 2.92 1d1fA4 TYR 36 HB3 -0.01 0.21 0.09 -0.04 2.98 3.23 1d1fA4 TYR 36 HD2 -0.01 0.03 0.02 -0.04 7.15 7.15 1d1fA4 TYR 36 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79