============================================================================= 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 6.233 7.584 -3.766 -99.200 -91.000 TYR 4 0.840 6.927 5.006 4.366 -99.200 -91.000 TYR 13 0.840 22.201 -2.432 -2.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA2 ALA 24 H 0.03 0.17 0.07 -0.55 8.40 8.12 1d1fA2 ALA 24 HA 0.01 0.03 0.20 -0.75 4.34 3.83 1d1fA2 ALA 24 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 1d1fA2 ARG 25 H -0.00 0.21 0.07 -0.55 8.46 8.18 1d1fA2 ARG 25 HA -0.03 0.06 0.35 -0.75 4.34 3.97 1d1fA2 ARG 25 HB2 -0.18 0.04 0.02 -0.04 1.90 1.73 1d1fA2 ARG 25 HB3 -0.08 0.06 0.13 -0.04 1.80 1.87 1d1fA2 ARG 25 HG2 -0.07 0.01 0.07 -0.04 1.67 1.64 1d1fA2 ARG 25 HG3 -0.60 -0.04 -0.03 -0.04 1.67 0.96 1d1fA2 ARG 25 HD2 -0.08 0.03 0.02 -0.04 3.22 3.14 1d1fA2 ARG 25 HD3 -0.06 0.03 0.00 -0.04 3.22 3.16 1d1fA2 HIS 26 H -0.04 0.13 -0.50 -0.55 8.41 7.45 1d1fA2 HIS 26 HA 0.05 0.04 0.42 -0.75 4.63 4.39 1d1fA2 HIS 26 HB2 0.12 0.05 -0.00 -0.04 3.26 3.39 1d1fA2 HIS 26 HB3 0.09 0.03 0.13 -0.04 3.20 3.40 1d1fA2 HIS 26 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 1d1fA2 HIS 26 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 1d1fA2 TYR 27 H 0.20 0.54 -0.64 -0.55 8.29 7.85 1d1fA2 TYR 27 HA 0.03 0.11 0.74 -0.75 4.56 4.68 1d1fA2 TYR 27 HB2 0.03 0.16 0.05 -0.04 3.06 3.27 1d1fA2 TYR 27 HB3 0.01 -0.02 0.10 -0.04 2.98 3.02 1d1fA2 TYR 27 HD2 0.03 -0.02 -0.18 -0.04 7.15 6.94 1d1fA2 TYR 27 HE2 0.01 0.00 -0.02 -0.04 6.85 6.81 1d1fA2 LYS 28 H 0.05 0.51 -0.13 -0.55 8.42 8.28 1d1fA2 LYS 28 HA 0.02 0.14 0.60 -0.75 4.32 4.33 1d1fA2 LYS 28 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.92 1d1fA2 LYS 28 HB3 -0.03 -0.00 0.26 -0.04 1.79 1.98 1d1fA2 LYS 28 HG2 -0.01 -0.02 -0.23 -0.04 1.46 1.16 1d1fA2 LYS 28 HG3 -0.00 0.01 -0.00 -0.04 1.46 1.42 1d1fA2 LYS 28 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.63 1d1fA2 LYS 28 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1d1fA2 LYS 28 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1d1fA2 LYS 28 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1d1fA2 ASN 29 H -0.03 0.22 0.06 -0.55 8.53 8.23 1d1fA2 ASN 29 HA -0.05 0.11 0.23 -0.75 4.76 4.30 1d1fA2 ASN 29 HB2 -0.04 0.04 0.09 -0.04 2.88 2.93 1d1fA2 ASN 29 HB3 -0.05 -0.02 0.04 -0.04 2.79 2.72 1d1fA2 ASN 29 HD21 -0.07 -0.00 -0.02 -0.04 7.03 6.90 1d1fA2 ASN 29 HD22 -0.08 0.04 -0.05 -0.04 7.74 7.60 1d1fA2 LEU 30 H -0.08 0.11 -0.40 -0.55 8.37 7.45 1d1fA2 LEU 30 HA -0.09 0.03 0.31 -0.75 4.35 3.86 1d1fA2 LEU 30 HB2 -0.17 0.11 -0.08 -0.04 1.64 1.45 1d1fA2 LEU 30 HB3 -0.18 0.02 -0.02 -0.04 1.64 1.43 1d1fA2 LEU 30 HG -0.24 0.00 0.02 -0.04 1.64 1.38 1d1fA2 LEU 30 HD13 -0.93 0.01 0.04 -0.04 0.93 0.01 1d1fA2 LEU 30 HD23 -0.16 -0.00 0.03 -0.04 0.89 0.72 1d1fA2 ILE 31 H -0.04 0.47 -0.36 -0.55 8.25 7.77 1d1fA2 ILE 31 HA -0.01 0.09 0.77 -0.75 4.18 4.27 1d1fA2 ILE 31 HB 0.01 0.09 0.08 -0.04 1.89 2.03 1d1fA2 ILE 31 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.37 1d1fA2 ILE 31 HG13 -0.01 0.03 -0.00 -0.04 1.21 1.19 1d1fA2 ILE 31 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 1d1fA2 ILE 31 HD13 0.05 -0.01 0.03 -0.04 0.88 0.91 1d1fA2 GLU 32 H -0.02 0.50 -0.10 -0.55 8.60 8.44 1d1fA2 GLU 32 HA 0.02 0.12 0.62 -0.75 4.29 4.29 1d1fA2 GLU 32 HB2 -0.01 -0.04 -0.12 -0.04 2.09 1.88 1d1fA2 GLU 32 HB3 -0.03 -0.08 -0.16 -0.04 1.99 1.67 1d1fA2 GLU 32 HG2 -0.03 0.03 0.10 -0.04 2.34 2.40 1d1fA2 GLU 32 HG3 0.01 0.01 0.03 -0.04 2.34 2.36 1d1fA2 ARG 33 H -0.01 0.09 -0.65 -0.55 8.46 7.33 1d1fA2 ARG 33 HA -0.03 0.13 0.68 -0.75 4.34 4.38 1d1fA2 ARG 33 HB2 -0.05 -0.05 -0.13 -0.04 1.90 1.64 1d1fA2 ARG 33 HB3 -0.03 0.13 0.06 -0.04 1.80 1.93 1d1fA2 ARG 33 HG2 0.00 0.01 -0.24 -0.04 1.67 1.40 1d1fA2 ARG 33 HG3 -0.02 -0.01 -0.08 -0.04 1.67 1.53 1d1fA2 ARG 33 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.18 1d1fA2 ARG 33 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1d1fA2 GLN 34 H 0.01 0.28 0.03 -0.55 8.47 8.24 1d1fA2 GLN 34 HA 0.02 0.03 0.35 -0.75 4.36 4.01 1d1fA2 GLN 34 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 1d1fA2 GLN 34 HB3 0.00 0.05 0.18 -0.04 2.02 2.22 1d1fA2 GLN 34 HG2 0.01 -0.04 0.01 -0.04 2.40 2.35 1d1fA2 GLN 34 HG3 0.02 0.02 -0.07 -0.04 2.39 2.32 1d1fA2 GLN 34 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1d1fA2 GLN 34 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 1d1fA2 ARG 35 H 0.05 0.10 -0.80 -0.55 8.46 7.26 1d1fA2 ARG 35 HA 0.03 0.10 0.56 -0.75 4.34 4.28 1d1fA2 ARG 35 HB2 0.03 -0.01 0.00 -0.04 1.90 1.88 1d1fA2 ARG 35 HB3 0.06 0.05 -0.06 -0.04 1.80 1.82 1d1fA2 ARG 35 HG2 0.03 0.00 0.15 -0.04 1.67 1.81 1d1fA2 ARG 35 HG3 0.02 -0.02 0.07 -0.04 1.67 1.69 1d1fA2 ARG 35 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1d1fA2 ARG 35 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 1d1fA2 TYR 36 H 0.13 0.44 -0.55 -0.55 8.29 7.76 1d1fA2 TYR 36 HA -0.00 0.16 0.69 -0.75 4.56 4.65 1d1fA2 TYR 36 HB2 -0.01 0.13 0.01 -0.04 3.06 3.15 1d1fA2 TYR 36 HB3 -0.01 -0.07 0.06 -0.04 2.98 2.93 1d1fA2 TYR 36 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 1d1fA2 TYR 36 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.78