============================================================================= 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 6.446 7.831 -3.834 -99.200 -91.000 TYR 4 0.840 7.214 4.896 4.237 -99.200 -91.000 TYR 13 0.840 23.249 -0.023 -1.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA3 ALA 24 H -0.05 0.19 0.01 -0.55 8.40 8.01 1d1fA3 ALA 24 HA -0.04 -0.05 0.07 -0.75 4.34 3.57 1d1fA3 ALA 24 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1d1fA3 ARG 25 H -0.08 0.17 0.08 -0.55 8.46 8.08 1d1fA3 ARG 25 HA 0.01 0.26 0.86 -0.75 4.34 4.72 1d1fA3 ARG 25 HB2 -0.08 0.07 0.05 -0.04 1.90 1.90 1d1fA3 ARG 25 HB3 -0.28 -0.05 0.19 -0.04 1.80 1.61 1d1fA3 ARG 25 HG2 0.10 -0.01 -0.19 -0.04 1.67 1.54 1d1fA3 ARG 25 HG3 0.03 0.02 0.04 -0.04 1.67 1.72 1d1fA3 ARG 25 HD2 -0.10 0.00 0.01 -0.04 3.22 3.10 1d1fA3 ARG 25 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 1d1fA3 HIS 26 H -0.15 0.15 0.13 -0.55 8.41 8.00 1d1fA3 HIS 26 HA 0.05 0.12 0.44 -0.75 4.63 4.49 1d1fA3 HIS 26 HB2 0.12 0.02 0.09 -0.04 3.26 3.45 1d1fA3 HIS 26 HB3 0.08 0.06 0.19 -0.04 3.20 3.49 1d1fA3 HIS 26 HD2 0.03 -0.00 -0.13 -0.04 6.97 6.82 1d1fA3 HIS 26 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 1d1fA3 TYR 27 H 0.21 0.09 -1.50 -0.55 8.29 6.54 1d1fA3 TYR 27 HA 0.03 0.17 0.69 -0.75 4.56 4.69 1d1fA3 TYR 27 HB2 0.01 -0.11 -0.20 -0.04 3.06 2.71 1d1fA3 TYR 27 HB3 0.01 0.06 -0.03 -0.04 2.98 2.98 1d1fA3 TYR 27 HD2 0.03 -0.02 -0.27 -0.04 7.15 6.85 1d1fA3 TYR 27 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 1d1fA3 LYS 28 H 0.11 0.43 -0.07 -0.55 8.42 8.34 1d1fA3 LYS 28 HA 0.05 0.13 0.43 -0.75 4.32 4.18 1d1fA3 LYS 28 HB2 0.05 0.11 0.22 -0.04 1.87 2.20 1d1fA3 LYS 28 HB3 0.04 -0.09 0.23 -0.04 1.79 1.94 1d1fA3 LYS 28 HG2 0.02 -0.01 -0.24 -0.04 1.46 1.19 1d1fA3 LYS 28 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 1d1fA3 LYS 28 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1d1fA3 LYS 28 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1d1fA3 LYS 28 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1d1fA3 LYS 28 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1d1fA3 ASN 29 H 0.02 0.18 -0.01 -0.55 8.53 8.17 1d1fA3 ASN 29 HA -0.03 0.12 0.20 -0.75 4.76 4.30 1d1fA3 ASN 29 HB2 -0.04 -0.04 -0.05 -0.04 2.88 2.71 1d1fA3 ASN 29 HB3 -0.06 0.08 -0.09 -0.04 2.79 2.67 1d1fA3 ASN 29 HD21 -0.06 0.04 -0.02 -0.04 7.03 6.95 1d1fA3 ASN 29 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.69 1d1fA3 LEU 30 H -0.08 0.05 -0.62 -0.55 8.37 7.18 1d1fA3 LEU 30 HA -0.09 0.05 0.36 -0.75 4.35 3.91 1d1fA3 LEU 30 HB2 -0.22 0.10 0.04 -0.04 1.64 1.52 1d1fA3 LEU 30 HB3 -0.18 0.03 -0.01 -0.04 1.64 1.43 1d1fA3 LEU 30 HG -0.18 0.01 0.01 -0.04 1.64 1.45 1d1fA3 LEU 30 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.66 1d1fA3 LEU 30 HD23 -0.65 0.00 0.03 -0.04 0.89 0.23 1d1fA3 ILE 31 H -0.03 0.49 -0.06 -0.55 8.25 8.11 1d1fA3 ILE 31 HA -0.00 0.04 0.57 -0.75 4.18 4.03 1d1fA3 ILE 31 HB 0.03 0.11 0.16 -0.04 1.89 2.15 1d1fA3 ILE 31 HG12 0.03 0.12 0.13 -0.04 1.49 1.73 1d1fA3 ILE 31 HG13 0.08 -0.04 0.05 -0.04 1.21 1.25 1d1fA3 ILE 31 HG23 0.03 -0.02 0.07 -0.04 0.93 0.97 1d1fA3 ILE 31 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 1d1fA3 GLU 32 H -0.01 0.37 -0.60 -0.55 8.60 7.81 1d1fA3 GLU 32 HA 0.02 0.14 0.73 -0.75 4.29 4.42 1d1fA3 GLU 32 HB2 0.01 -0.03 -0.26 -0.04 2.09 1.77 1d1fA3 GLU 32 HB3 -0.01 -0.08 -0.25 -0.04 1.99 1.62 1d1fA3 GLU 32 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1d1fA3 GLU 32 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1d1fA3 ARG 33 H -0.01 0.14 -0.37 -0.55 8.46 7.66 1d1fA3 ARG 33 HA -0.04 0.13 0.68 -0.75 4.34 4.37 1d1fA3 ARG 33 HB2 -0.09 -0.02 -0.03 -0.04 1.90 1.73 1d1fA3 ARG 33 HB3 -0.04 0.10 0.20 -0.04 1.80 2.02 1d1fA3 ARG 33 HG2 -0.01 -0.00 -0.21 -0.04 1.67 1.40 1d1fA3 ARG 33 HG3 -0.03 -0.04 -0.08 -0.04 1.67 1.48 1d1fA3 ARG 33 HD2 -0.07 -0.03 -0.06 -0.04 3.22 3.02 1d1fA3 ARG 33 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1d1fA3 GLN 34 H 0.00 0.26 0.02 -0.55 8.47 8.20 1d1fA3 GLN 34 HA 0.03 0.02 0.36 -0.75 4.36 4.02 1d1fA3 GLN 34 HB2 0.02 -0.00 0.02 -0.04 2.15 2.14 1d1fA3 GLN 34 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1d1fA3 GLN 34 HG2 0.01 -0.00 -0.10 -0.04 2.40 2.27 1d1fA3 GLN 34 HG3 0.02 -0.05 -0.08 -0.04 2.39 2.24 1d1fA3 GLN 34 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1d1fA3 GLN 34 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1d1fA3 ARG 35 H 0.04 0.08 -0.75 -0.55 8.46 7.29 1d1fA3 ARG 35 HA 0.04 0.10 0.55 -0.75 4.34 4.28 1d1fA3 ARG 35 HB2 0.04 0.04 0.00 -0.04 1.90 1.95 1d1fA3 ARG 35 HB3 0.03 -0.00 0.12 -0.04 1.80 1.91 1d1fA3 ARG 35 HG2 0.02 0.00 -0.04 -0.04 1.67 1.61 1d1fA3 ARG 35 HG3 0.02 -0.08 -0.14 -0.04 1.67 1.44 1d1fA3 ARG 35 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1d1fA3 ARG 35 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1d1fA3 TYR 36 H 0.12 0.38 -0.64 -0.55 8.29 7.60 1d1fA3 TYR 36 HA -0.00 0.17 0.69 -0.75 4.56 4.67 1d1fA3 TYR 36 HB2 -0.01 0.04 -0.03 -0.04 3.06 3.02 1d1fA3 TYR 36 HB3 -0.01 0.02 0.07 -0.04 2.98 3.02 1d1fA3 TYR 36 HD2 -0.00 0.04 0.04 -0.04 7.15 7.18 1d1fA3 TYR 36 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79