============================================================================= 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 8.012 -4.907 -2.145 -99.200 -91.000 TYR 3 0.840 6.201 -0.843 -4.269 -99.200 -91.000 TYR 12 0.840 19.974 -1.666 4.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA11 ARG 25 H -0.19 -0.08 0.14 -0.55 8.46 7.78 1d0wA11 ARG 25 HA -0.03 0.02 0.20 -0.75 4.34 3.78 1d0wA11 ARG 25 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 1d0wA11 ARG 25 HB3 0.10 -0.06 0.04 -0.04 1.80 1.83 1d0wA11 ARG 25 HG2 0.01 0.02 0.02 -0.04 1.67 1.67 1d0wA11 ARG 25 HG3 0.04 0.02 -0.02 -0.04 1.67 1.67 1d0wA11 ARG 25 HD2 0.06 -0.01 -0.36 -0.04 3.22 2.87 1d0wA11 ARG 25 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1d0wA11 HIS 26 H -0.19 0.03 0.10 -0.55 8.41 7.81 1d0wA11 HIS 26 HA 0.03 0.21 0.62 -0.75 4.63 4.74 1d0wA11 HIS 26 HB2 -0.01 0.08 -0.06 -0.04 3.26 3.23 1d0wA11 HIS 26 HB3 0.02 0.07 0.05 -0.04 3.20 3.30 1d0wA11 HIS 26 HD2 -0.15 0.06 -0.13 -0.04 6.97 6.70 1d0wA11 HIS 26 HE1 0.18 0.07 0.04 -0.04 7.75 7.99 1d0wA11 TYR 27 H -0.55 0.01 0.01 -0.55 8.29 7.21 1d0wA11 TYR 27 HA -0.05 0.08 0.32 -0.75 4.56 4.16 1d0wA11 TYR 27 HB2 -0.19 -0.00 0.00 -0.04 3.06 2.82 1d0wA11 TYR 27 HB3 -0.09 0.09 -0.06 -0.04 2.98 2.88 1d0wA11 TYR 27 HD2 -0.52 -0.09 0.05 -0.04 7.15 6.55 1d0wA11 TYR 27 HE2 0.01 0.03 0.02 -0.04 6.85 6.86 1d0wA11 LYS 28 H 0.07 0.14 -0.38 -0.55 8.42 7.69 1d0wA11 LYS 28 HA 0.04 0.04 0.39 -0.75 4.32 4.04 1d0wA11 LYS 28 HB2 0.02 -0.00 0.06 -0.04 1.87 1.91 1d0wA11 LYS 28 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 1d0wA11 LYS 28 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1d0wA11 LYS 28 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1d0wA11 LYS 28 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1d0wA11 LYS 28 HD3 0.02 0.03 -0.30 -0.04 1.68 1.40 1d0wA11 LYS 28 HE2 0.02 -0.06 0.07 -0.04 2.99 2.99 1d0wA11 LYS 28 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 1d0wA11 ASN 29 H 0.03 0.41 -0.02 -0.55 8.53 8.40 1d0wA11 ASN 29 HA 0.00 0.07 0.36 -0.75 4.76 4.44 1d0wA11 ASN 29 HB2 0.01 -0.03 0.13 -0.04 2.88 2.94 1d0wA11 ASN 29 HB3 0.01 0.03 0.05 -0.04 2.79 2.84 1d0wA11 ASN 29 HD21 -0.11 0.03 0.15 -0.04 7.03 7.05 1d0wA11 ASN 29 HD22 -0.23 0.01 0.04 -0.04 7.74 7.51 1d0wA11 LEU 30 H 0.01 0.33 -0.99 -0.55 8.37 7.17 1d0wA11 LEU 30 HA -0.04 0.16 0.72 -0.75 4.35 4.43 1d0wA11 LEU 30 HB2 -0.02 -0.03 -0.09 -0.04 1.64 1.46 1d0wA11 LEU 30 HB3 -0.04 0.01 0.03 -0.04 1.64 1.61 1d0wA11 LEU 30 HG -0.08 0.05 -0.18 -0.04 1.64 1.40 1d0wA11 LEU 30 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1d0wA11 LEU 30 HD23 -0.27 -0.03 -0.02 -0.04 0.89 0.54 1d0wA11 LEU 31 H -0.00 0.67 0.21 -0.55 8.37 8.69 1d0wA11 LEU 31 HA -0.00 0.01 0.42 -0.75 4.35 4.02 1d0wA11 LEU 31 HB2 0.02 0.14 0.22 -0.04 1.64 1.98 1d0wA11 LEU 31 HB3 0.02 -0.02 0.07 -0.04 1.64 1.66 1d0wA11 LEU 31 HG 0.03 0.16 0.03 -0.04 1.64 1.82 1d0wA11 LEU 31 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1d0wA11 LEU 31 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1d0wA11 GLU 32 H 0.01 0.44 -0.35 -0.55 8.60 8.15 1d0wA11 GLU 32 HA 0.03 0.09 0.58 -0.75 4.29 4.24 1d0wA11 GLU 32 HB2 0.03 0.09 0.04 -0.04 2.09 2.21 1d0wA11 GLU 32 HB3 0.06 -0.01 0.12 -0.04 1.99 2.12 1d0wA11 GLU 32 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.30 1d0wA11 GLU 32 HG3 0.03 0.00 -0.05 -0.04 2.34 2.28 1d0wA11 ARG 33 H 0.01 0.56 -0.58 -0.55 8.46 7.90 1d0wA11 ARG 33 HA 0.05 0.17 0.78 -0.75 4.34 4.58 1d0wA11 ARG 33 HB2 -0.08 -0.03 0.12 -0.04 1.90 1.87 1d0wA11 ARG 33 HB3 -0.05 0.11 0.16 -0.04 1.80 1.98 1d0wA11 ARG 33 HG2 -0.04 -0.08 0.04 -0.04 1.67 1.55 1d0wA11 ARG 33 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 1d0wA11 ARG 33 HD2 0.02 -0.02 -0.56 -0.04 3.22 2.61 1d0wA11 ARG 33 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.10 1d0wA11 GLN 34 H 0.02 0.20 0.01 -0.55 8.47 8.15 1d0wA11 GLN 34 HA 0.02 0.03 0.34 -0.75 4.36 4.00 1d0wA11 GLN 34 HB2 0.01 0.03 0.15 -0.04 2.15 2.31 1d0wA11 GLN 34 HB3 0.02 0.02 0.03 -0.04 2.02 2.06 1d0wA11 GLN 34 HG2 0.02 0.01 -0.11 -0.04 2.40 2.28 1d0wA11 GLN 34 HG3 0.01 -0.02 0.09 -0.04 2.39 2.44 1d0wA11 GLN 34 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1d0wA11 GLN 34 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1d0wA11 ARG 35 H 0.07 0.09 -0.80 -0.55 8.46 7.27 1d0wA11 ARG 35 HA 0.03 0.17 0.77 -0.75 4.34 4.56 1d0wA11 ARG 35 HB2 0.04 0.01 -0.02 -0.04 1.90 1.88 1d0wA11 ARG 35 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 1d0wA11 ARG 35 HG2 0.02 -0.09 -0.40 -0.04 1.67 1.16 1d0wA11 ARG 35 HG3 0.02 -0.02 -0.07 -0.04 1.67 1.56 1d0wA11 ARG 35 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1d0wA11 ARG 35 HD3 0.02 0.14 0.05 -0.04 3.22 3.39 1d0wA11 TYR 36 H 0.14 0.69 -0.17 -0.55 8.29 8.40 1d0wA11 TYR 36 HA 0.00 0.16 0.64 -0.75 4.56 4.60 1d0wA11 TYR 36 HB2 0.00 0.09 0.09 -0.04 3.06 3.20 1d0wA11 TYR 36 HB3 -0.00 0.05 0.19 -0.04 2.98 3.18 1d0wA11 TYR 36 HD2 0.00 0.03 0.05 -0.04 7.15 7.19 1d0wA11 TYR 36 HE2 0.00 -0.03 0.02 -0.04 6.85 6.81