============================================================================= 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 10.094 -5.719 -1.606 -99.200 -91.000 TYR 3 0.840 6.860 1.931 -3.979 -99.200 -91.000 TYR 12 0.840 18.209 3.984 7.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA17 ARG 25 H 0.07 0.04 0.05 -0.55 8.46 8.06 1d0wA17 ARG 25 HA 0.04 -0.01 0.22 -0.75 4.34 3.83 1d0wA17 ARG 25 HB2 0.05 0.02 -0.04 -0.04 1.90 1.89 1d0wA17 ARG 25 HB3 0.04 0.02 0.05 -0.04 1.80 1.87 1d0wA17 ARG 25 HG2 0.06 0.02 0.05 -0.04 1.67 1.75 1d0wA17 ARG 25 HG3 0.10 -0.06 0.05 -0.04 1.67 1.71 1d0wA17 ARG 25 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 1d0wA17 ARG 25 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 1d0wA17 HIS 26 H 0.15 0.12 0.00 -0.55 8.41 8.14 1d0wA17 HIS 26 HA 0.03 0.14 0.80 -0.75 4.63 4.85 1d0wA17 HIS 26 HB2 0.02 0.03 -0.01 -0.04 3.26 3.26 1d0wA17 HIS 26 HB3 0.02 0.01 0.19 -0.04 3.20 3.38 1d0wA17 HIS 26 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 1d0wA17 HIS 26 HE1 -0.04 0.02 -0.08 -0.04 7.75 7.61 1d0wA17 TYR 27 H 0.05 0.15 -0.11 -0.55 8.29 7.83 1d0wA17 TYR 27 HA 0.02 0.21 0.61 -0.75 4.56 4.64 1d0wA17 TYR 27 HB2 0.03 0.07 -0.18 -0.04 3.06 2.93 1d0wA17 TYR 27 HB3 -0.00 -0.08 0.03 -0.04 2.98 2.89 1d0wA17 TYR 27 HD2 0.00 -0.00 -0.23 -0.04 7.15 6.87 1d0wA17 TYR 27 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.80 1d0wA17 LYS 28 H 0.17 0.19 0.10 -0.55 8.42 8.32 1d0wA17 LYS 28 HA 0.13 0.09 0.40 -0.75 4.32 4.18 1d0wA17 LYS 28 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1d0wA17 LYS 28 HB3 0.01 0.00 0.17 -0.04 1.79 1.92 1d0wA17 LYS 28 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 1d0wA17 LYS 28 HG3 -0.04 0.05 -0.14 -0.04 1.46 1.29 1d0wA17 LYS 28 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1d0wA17 LYS 28 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 1d0wA17 LYS 28 HE2 0.02 -0.12 0.18 -0.04 2.99 3.02 1d0wA17 LYS 28 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.97 1d0wA17 ASN 29 H -0.06 0.06 -0.18 -0.55 8.53 7.80 1d0wA17 ASN 29 HA -0.09 0.12 0.22 -0.75 4.76 4.26 1d0wA17 ASN 29 HB2 -0.16 0.08 0.05 -0.04 2.88 2.81 1d0wA17 ASN 29 HB3 -0.12 0.03 0.09 -0.04 2.79 2.75 1d0wA17 ASN 29 HD21 -0.61 0.06 -0.15 -0.04 7.03 6.29 1d0wA17 ASN 29 HD22 -2.45 -0.01 -0.19 -0.04 7.74 5.05 1d0wA17 LEU 30 H -0.10 0.28 -1.18 -0.55 8.37 6.83 1d0wA17 LEU 30 HA -0.08 0.13 0.66 -0.75 4.35 4.31 1d0wA17 LEU 30 HB2 -0.16 0.02 0.13 -0.04 1.64 1.58 1d0wA17 LEU 30 HB3 -0.11 -0.02 0.02 -0.04 1.64 1.49 1d0wA17 LEU 30 HG -0.21 -0.09 -0.25 -0.04 1.64 1.06 1d0wA17 LEU 30 HD13 -0.19 0.01 -0.02 -0.04 0.93 0.69 1d0wA17 LEU 30 HD23 -0.08 0.03 -0.20 -0.04 0.89 0.60 1d0wA17 LEU 31 H -0.04 0.27 0.21 -0.55 8.37 8.26 1d0wA17 LEU 31 HA -0.02 0.02 0.44 -0.75 4.35 4.03 1d0wA17 LEU 31 HB2 0.00 0.09 0.17 -0.04 1.64 1.87 1d0wA17 LEU 31 HB3 0.00 -0.01 0.09 -0.04 1.64 1.68 1d0wA17 LEU 31 HG 0.09 0.02 0.10 -0.04 1.64 1.81 1d0wA17 LEU 31 HD13 0.14 -0.01 0.02 -0.04 0.93 1.03 1d0wA17 LEU 31 HD23 0.05 -0.00 0.03 -0.04 0.89 0.92 1d0wA17 GLU 32 H -0.06 0.36 -0.49 -0.55 8.60 7.86 1d0wA17 GLU 32 HA -0.13 0.11 0.51 -0.75 4.29 4.03 1d0wA17 GLU 32 HB2 -0.11 -0.11 -0.12 -0.04 2.09 1.71 1d0wA17 GLU 32 HB3 -0.21 0.04 0.11 -0.04 1.99 1.88 1d0wA17 GLU 32 HG2 -0.23 -0.10 -0.06 -0.04 2.34 1.91 1d0wA17 GLU 32 HG3 -0.30 0.15 -0.05 -0.04 2.34 2.10 1d0wA17 ARG 33 H -0.04 0.38 -0.76 -0.55 8.46 7.49 1d0wA17 ARG 33 HA -0.00 0.15 0.80 -0.75 4.34 4.54 1d0wA17 ARG 33 HB2 -0.03 0.06 0.21 -0.04 1.90 2.11 1d0wA17 ARG 33 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 1d0wA17 ARG 33 HG2 -0.05 -0.05 -0.08 -0.04 1.67 1.45 1d0wA17 ARG 33 HG3 -0.04 -0.13 0.15 -0.04 1.67 1.61 1d0wA17 ARG 33 HD2 -0.03 -0.02 0.06 -0.04 3.22 3.19 1d0wA17 ARG 33 HD3 -0.01 -0.09 0.04 -0.04 3.22 3.12 1d0wA17 GLN 34 H -0.01 0.20 0.08 -0.55 8.47 8.19 1d0wA17 GLN 34 HA 0.00 0.03 0.35 -0.75 4.36 3.99 1d0wA17 GLN 34 HB2 0.00 -0.06 0.06 -0.04 2.15 2.11 1d0wA17 GLN 34 HB3 0.00 0.03 0.01 -0.04 2.02 2.03 1d0wA17 GLN 34 HG2 -0.00 -0.00 0.08 -0.04 2.40 2.43 1d0wA17 GLN 34 HG3 -0.01 0.01 0.15 -0.04 2.39 2.49 1d0wA17 GLN 34 HE21 -0.02 0.06 0.14 -0.04 6.97 7.11 1d0wA17 GLN 34 HE22 -0.01 -0.04 0.07 -0.04 7.69 7.68 1d0wA17 ARG 35 H 0.02 0.07 -0.39 -0.55 8.46 7.61 1d0wA17 ARG 35 HA 0.05 0.19 0.64 -0.75 4.34 4.47 1d0wA17 ARG 35 HB2 0.03 0.01 -0.18 -0.04 1.90 1.72 1d0wA17 ARG 35 HB3 0.04 -0.03 0.08 -0.04 1.80 1.85 1d0wA17 ARG 35 HG2 0.06 -0.02 0.09 -0.04 1.67 1.77 1d0wA17 ARG 35 HG3 0.04 0.05 0.09 -0.04 1.67 1.80 1d0wA17 ARG 35 HD2 0.02 0.00 0.00 -0.04 3.22 3.21 1d0wA17 ARG 35 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1d0wA17 TYR 36 H 0.08 0.65 -0.31 -0.55 8.29 8.16 1d0wA17 TYR 36 HA -0.01 0.29 0.11 -0.75 4.56 4.20 1d0wA17 TYR 36 HB2 -0.00 -0.01 -0.09 -0.04 3.06 2.92 1d0wA17 TYR 36 HB3 -0.00 0.18 -0.22 -0.04 2.98 2.90 1d0wA17 TYR 36 HD2 -0.00 0.05 0.05 -0.04 7.15 7.21 1d0wA17 TYR 36 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.79