============================================================================= 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 2 0.900 4.525 6.725 2.119 -99.200 -91.000 TYR 3 0.840 13.332 7.293 -2.688 -99.200 -91.000 TYR 12 0.840 20.072 -2.642 5.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1eA10 ARG 25 H -0.11 0.11 0.01 -0.55 8.46 7.91 1d1eA10 ARG 25 HA -0.14 -0.02 0.16 -0.75 4.34 3.59 1d1eA10 ARG 25 HB2 -0.19 -0.01 0.14 -0.04 1.90 1.80 1d1eA10 ARG 25 HB3 -0.12 -0.01 0.07 -0.04 1.80 1.70 1d1eA10 ARG 25 HG2 -0.16 -0.01 0.01 -0.04 1.67 1.47 1d1eA10 ARG 25 HG3 -0.63 -0.01 -0.06 -0.04 1.67 0.94 1d1eA10 ARG 25 HD2 -0.08 0.00 0.02 -0.04 3.22 3.12 1d1eA10 ARG 25 HD3 -0.09 -0.00 0.01 -0.04 3.22 3.09 1d1eA10 HIS 26 H -0.02 0.22 0.14 -0.55 8.41 8.20 1d1eA10 HIS 26 HA 0.02 0.19 0.77 -0.75 4.63 4.86 1d1eA10 HIS 26 HB2 0.03 -0.00 -0.01 -0.04 3.26 3.24 1d1eA10 HIS 26 HB3 0.05 -0.04 0.14 -0.04 3.20 3.31 1d1eA10 HIS 26 HD2 0.01 -0.03 -0.11 -0.04 6.97 6.80 1d1eA10 HIS 26 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1d1eA10 TYR 27 H 0.25 0.18 0.21 -0.55 8.29 8.38 1d1eA10 TYR 27 HA 0.04 0.27 0.90 -0.75 4.56 5.01 1d1eA10 TYR 27 HB2 0.04 0.06 -0.04 -0.04 3.06 3.08 1d1eA10 TYR 27 HB3 0.04 -0.09 0.00 -0.04 2.98 2.89 1d1eA10 TYR 27 HD2 0.02 0.00 0.09 -0.04 7.15 7.22 1d1eA10 TYR 27 HE2 0.01 0.03 0.02 -0.04 6.85 6.87 1d1eA10 LYS 28 H 0.11 0.24 0.15 -0.55 8.42 8.37 1d1eA10 LYS 28 HA 0.03 0.10 0.33 -0.75 4.32 4.02 1d1eA10 LYS 28 HB2 -0.06 0.01 0.06 -0.04 1.87 1.85 1d1eA10 LYS 28 HB3 -0.08 0.08 0.14 -0.04 1.79 1.89 1d1eA10 LYS 28 HG2 -0.46 -0.06 0.06 -0.04 1.46 0.95 1d1eA10 LYS 28 HG3 -0.14 0.03 -0.16 -0.04 1.46 1.14 1d1eA10 LYS 28 HD2 -0.14 0.03 -0.00 -0.04 1.69 1.54 1d1eA10 LYS 28 HD3 -0.33 0.03 0.02 -0.04 1.68 1.36 1d1eA10 LYS 28 HE2 -0.16 0.05 -0.01 -0.04 2.99 2.83 1d1eA10 LYS 28 HE3 -0.26 -0.00 -0.02 -0.04 2.99 2.66 1d1eA10 ASN 29 H 0.04 0.02 -0.83 -0.55 8.53 7.21 1d1eA10 ASN 29 HA 0.02 0.07 0.24 -0.75 4.76 4.34 1d1eA10 ASN 29 HB2 0.08 -0.01 0.04 -0.04 2.88 2.95 1d1eA10 ASN 29 HB3 0.05 -0.01 0.09 -0.04 2.79 2.89 1d1eA10 ASN 29 HD21 0.07 -0.01 -0.01 -0.04 7.03 7.03 1d1eA10 ASN 29 HD22 0.04 0.05 -0.04 -0.04 7.74 7.74 1d1eA10 LEU 30 H 0.03 0.25 -0.14 -0.55 8.37 7.96 1d1eA10 LEU 30 HA -0.00 0.04 0.36 -0.75 4.35 4.00 1d1eA10 LEU 30 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 1d1eA10 LEU 30 HB3 -0.00 0.04 0.01 -0.04 1.64 1.65 1d1eA10 LEU 30 HG -0.04 0.00 0.08 -0.04 1.64 1.64 1d1eA10 LEU 30 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1d1eA10 LEU 30 HD23 -0.04 0.01 0.00 -0.04 0.89 0.82 1d1eA10 ILE 31 H 0.01 0.59 -0.22 -0.55 8.25 8.09 1d1eA10 ILE 31 HA 0.01 0.13 0.78 -0.75 4.18 4.36 1d1eA10 ILE 31 HB 0.00 0.01 0.14 -0.04 1.89 2.00 1d1eA10 ILE 31 HG12 0.01 0.04 -0.03 -0.04 1.49 1.46 1d1eA10 ILE 31 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.09 1d1eA10 ILE 31 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 1d1eA10 ILE 31 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1d1eA10 GLU 32 H 0.01 0.36 -0.02 -0.55 8.60 8.40 1d1eA10 GLU 32 HA 0.01 0.07 0.23 -0.75 4.29 3.85 1d1eA10 GLU 32 HB2 -0.03 -0.05 -0.10 -0.04 2.09 1.86 1d1eA10 GLU 32 HB3 0.00 -0.08 -0.18 -0.04 1.99 1.68 1d1eA10 GLU 32 HG2 0.06 0.03 -0.11 -0.04 2.34 2.28 1d1eA10 GLU 32 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1d1eA10 ARG 33 H 0.04 0.32 -0.94 -0.55 8.46 7.32 1d1eA10 ARG 33 HA 0.09 0.11 0.73 -0.75 4.34 4.52 1d1eA10 ARG 33 HB2 0.03 -0.02 -0.12 -0.04 1.90 1.75 1d1eA10 ARG 33 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.76 1d1eA10 ARG 33 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.53 1d1eA10 ARG 33 HG3 -0.02 0.01 -0.08 -0.04 1.67 1.53 1d1eA10 ARG 33 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 1d1eA10 ARG 33 HD3 0.01 -0.06 -0.07 -0.04 3.22 3.06 1d1eA10 GLN 34 H 0.02 0.22 -0.07 -0.55 8.47 8.10 1d1eA10 GLN 34 HA 0.01 -0.00 0.40 -0.75 4.36 4.01 1d1eA10 GLN 34 HB2 0.01 0.18 0.33 -0.04 2.15 2.62 1d1eA10 GLN 34 HB3 0.01 -0.01 0.31 -0.04 2.02 2.29 1d1eA10 GLN 34 HG2 0.01 0.01 -0.14 -0.04 2.40 2.24 1d1eA10 GLN 34 HG3 0.01 -0.04 0.10 -0.04 2.39 2.42 1d1eA10 GLN 34 HE21 0.00 -0.01 0.03 -0.04 6.97 6.96 1d1eA10 GLN 34 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1d1eA10 ARG 35 H 0.04 0.66 -0.27 -0.55 8.46 8.34 1d1eA10 ARG 35 HA 0.04 0.13 0.66 -0.75 4.34 4.41 1d1eA10 ARG 35 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 1d1eA10 ARG 35 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 1d1eA10 ARG 35 HG2 0.02 0.04 0.06 -0.04 1.67 1.75 1d1eA10 ARG 35 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.59 1d1eA10 ARG 35 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1d1eA10 ARG 35 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.14 1d1eA10 TYR 36 H 0.11 0.55 -0.63 -0.55 8.29 7.78 1d1eA10 TYR 36 HA -0.01 0.13 0.61 -0.75 4.56 4.54 1d1eA10 TYR 36 HB2 -0.01 0.04 -0.14 -0.04 3.06 2.91 1d1eA10 TYR 36 HB3 -0.01 0.08 0.14 -0.04 2.98 3.14 1d1eA10 TYR 36 HD2 -0.01 0.05 0.07 -0.04 7.15 7.21 1d1eA10 TYR 36 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78