============================================================================= 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 8.730 -7.597 -0.107 -99.200 -91.000 TYR 3 0.840 5.722 0.876 -4.410 -99.200 -91.000 TYR 12 0.840 22.150 0.577 2.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA12 ARG 25 H -0.04 0.17 0.07 -0.55 8.46 8.12 1d0wA12 ARG 25 HA 0.00 0.02 0.23 -0.75 4.34 3.84 1d0wA12 ARG 25 HB2 -0.13 0.02 0.05 -0.04 1.90 1.80 1d0wA12 ARG 25 HB3 -0.39 -0.03 0.00 -0.04 1.80 1.34 1d0wA12 ARG 25 HG2 -0.15 0.01 -0.10 -0.04 1.67 1.39 1d0wA12 ARG 25 HG3 -0.06 0.01 0.02 -0.04 1.67 1.60 1d0wA12 ARG 25 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.10 1d0wA12 ARG 25 HD3 -0.15 0.00 -0.01 -0.04 3.22 3.02 1d0wA12 HIS 26 H 0.01 0.17 0.00 -0.55 8.41 8.05 1d0wA12 HIS 26 HA 0.04 0.22 0.71 -0.75 4.63 4.84 1d0wA12 HIS 26 HB2 0.06 -0.00 0.08 -0.04 3.26 3.36 1d0wA12 HIS 26 HB3 0.03 0.05 0.14 -0.04 3.20 3.38 1d0wA12 HIS 26 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1d0wA12 HIS 26 HE1 0.01 0.02 -0.08 -0.04 7.75 7.65 1d0wA12 TYR 27 H 0.18 0.04 -0.24 -0.55 8.29 7.72 1d0wA12 TYR 27 HA 0.02 0.27 0.82 -0.75 4.56 4.92 1d0wA12 TYR 27 HB2 0.01 -0.04 -0.03 -0.04 3.06 2.96 1d0wA12 TYR 27 HB3 0.01 -0.03 0.09 -0.04 2.98 3.00 1d0wA12 TYR 27 HD2 0.01 0.03 -0.04 -0.04 7.15 7.10 1d0wA12 TYR 27 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 1d0wA12 LYS 28 H 0.17 0.09 0.07 -0.55 8.42 8.19 1d0wA12 LYS 28 HA 0.04 0.09 0.39 -0.75 4.32 4.08 1d0wA12 LYS 28 HB2 0.07 0.01 0.14 -0.04 1.87 2.06 1d0wA12 LYS 28 HB3 0.05 -0.01 0.09 -0.04 1.79 1.89 1d0wA12 LYS 28 HG2 0.03 0.01 0.04 -0.04 1.46 1.51 1d0wA12 LYS 28 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1d0wA12 LYS 28 HD2 0.02 0.05 -0.09 -0.04 1.69 1.63 1d0wA12 LYS 28 HD3 0.01 0.02 -0.45 -0.04 1.68 1.22 1d0wA12 LYS 28 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1d0wA12 LYS 28 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 1d0wA12 ASN 29 H 0.04 0.08 -0.24 -0.55 8.53 7.87 1d0wA12 ASN 29 HA -0.02 0.09 0.22 -0.75 4.76 4.29 1d0wA12 ASN 29 HB2 0.02 0.01 -0.03 -0.04 2.88 2.85 1d0wA12 ASN 29 HB3 -0.02 0.08 0.08 -0.04 2.79 2.89 1d0wA12 ASN 29 HD21 0.03 0.00 -0.00 -0.04 7.03 7.02 1d0wA12 ASN 29 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 1d0wA12 LEU 30 H -0.06 0.52 -0.80 -0.55 8.37 7.48 1d0wA12 LEU 30 HA -0.08 0.18 0.76 -0.75 4.35 4.45 1d0wA12 LEU 30 HB2 -0.09 0.03 -0.03 -0.04 1.64 1.50 1d0wA12 LEU 30 HB3 -0.16 0.28 0.16 -0.04 1.64 1.88 1d0wA12 LEU 30 HG -0.14 -0.02 -0.14 -0.04 1.64 1.30 1d0wA12 LEU 30 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1d0wA12 LEU 30 HD23 -0.20 -0.00 0.01 -0.04 0.89 0.66 1d0wA12 LEU 31 H -0.10 0.27 0.19 -0.55 8.37 8.19 1d0wA12 LEU 31 HA -0.07 0.04 0.40 -0.75 4.35 3.97 1d0wA12 LEU 31 HB2 -0.05 0.09 0.18 -0.04 1.64 1.82 1d0wA12 LEU 31 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1d0wA12 LEU 31 HG -0.11 -0.02 0.11 -0.04 1.64 1.57 1d0wA12 LEU 31 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 1d0wA12 LEU 31 HD23 -0.05 0.00 0.05 -0.04 0.89 0.85 1d0wA12 GLU 32 H -0.06 0.16 -0.58 -0.55 8.60 7.57 1d0wA12 GLU 32 HA -0.06 0.11 0.54 -0.75 4.29 4.13 1d0wA12 GLU 32 HB2 -0.03 -0.09 -0.08 -0.04 2.09 1.85 1d0wA12 GLU 32 HB3 -0.03 0.24 0.07 -0.04 1.99 2.23 1d0wA12 GLU 32 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 1d0wA12 GLU 32 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 1d0wA12 ARG 33 H -0.14 0.60 -0.51 -0.55 8.46 7.87 1d0wA12 ARG 33 HA -0.37 0.16 0.76 -0.75 4.34 4.13 1d0wA12 ARG 33 HB2 -0.18 -0.06 0.13 -0.04 1.90 1.74 1d0wA12 ARG 33 HB3 -0.13 0.31 0.11 -0.04 1.80 2.05 1d0wA12 ARG 33 HG2 -0.10 -0.10 0.12 -0.04 1.67 1.55 1d0wA12 ARG 33 HG3 -0.13 0.03 0.03 -0.04 1.67 1.55 1d0wA12 ARG 33 HD2 -0.09 -0.05 -0.09 -0.04 3.22 2.96 1d0wA12 ARG 33 HD3 -0.15 -0.01 -0.34 -0.04 3.22 2.68 1d0wA12 GLN 34 H -0.19 0.10 -0.15 -0.55 8.47 7.68 1d0wA12 GLN 34 HA -0.14 0.19 0.76 -0.75 4.36 4.41 1d0wA12 GLN 34 HB2 -0.06 0.03 0.12 -0.04 2.15 2.20 1d0wA12 GLN 34 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 1d0wA12 GLN 34 HG2 -0.06 0.02 -0.03 -0.04 2.40 2.29 1d0wA12 GLN 34 HG3 -0.10 -0.01 -0.10 -0.04 2.39 2.14 1d0wA12 GLN 34 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.90 1d0wA12 GLN 34 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1d0wA12 ARG 35 H -0.06 0.17 -0.04 -0.55 8.46 7.97 1d0wA12 ARG 35 HA 0.16 0.22 0.77 -0.75 4.34 4.74 1d0wA12 ARG 35 HB2 0.01 0.05 0.13 -0.04 1.90 2.04 1d0wA12 ARG 35 HB3 0.04 0.00 0.19 -0.04 1.80 1.99 1d0wA12 ARG 35 HG2 0.03 -0.04 -0.19 -0.04 1.67 1.42 1d0wA12 ARG 35 HG3 0.02 -0.00 0.00 -0.04 1.67 1.65 1d0wA12 ARG 35 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 1d0wA12 ARG 35 HD3 0.07 0.07 0.02 -0.04 3.22 3.34 1d0wA12 TYR 36 H -0.03 0.15 -1.03 -0.55 8.29 6.83 1d0wA12 TYR 36 HA -0.01 0.35 0.04 -0.75 4.56 4.19 1d0wA12 TYR 36 HB2 -0.00 -0.01 -0.18 -0.04 3.06 2.83 1d0wA12 TYR 36 HB3 -0.00 -0.01 -0.01 -0.04 2.98 2.92 1d0wA12 TYR 36 HD2 -0.01 -0.04 -0.14 -0.04 7.15 6.92 1d0wA12 TYR 36 HE2 -0.01 0.01 0.02 -0.04 6.85 6.83