============================================================================= 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 7.641 -7.905 0.633 -99.200 -91.000 TYR 3 0.840 7.990 0.604 -4.991 -99.200 -91.000 TYR 12 0.840 20.036 0.722 7.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA18 ARG 25 H 0.06 0.04 0.09 -0.55 8.46 8.10 1d0wA18 ARG 25 HA 0.05 0.05 0.24 -0.75 4.34 3.93 1d0wA18 ARG 25 HB2 -0.09 -0.15 0.14 -0.04 1.90 1.76 1d0wA18 ARG 25 HB3 -0.16 0.07 0.02 -0.04 1.80 1.68 1d0wA18 ARG 25 HG2 -0.03 0.04 0.05 -0.04 1.67 1.69 1d0wA18 ARG 25 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.66 1d0wA18 ARG 25 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.13 1d0wA18 ARG 25 HD3 -0.09 0.03 0.02 -0.04 3.22 3.13 1d0wA18 HIS 26 H 0.07 0.17 0.07 -0.55 8.41 8.18 1d0wA18 HIS 26 HA 0.01 0.24 0.83 -0.75 4.63 4.95 1d0wA18 HIS 26 HB2 0.02 0.01 0.08 -0.04 3.26 3.34 1d0wA18 HIS 26 HB3 -0.01 0.06 0.17 -0.04 3.20 3.38 1d0wA18 HIS 26 HD2 0.01 0.14 -0.61 -0.04 6.97 6.46 1d0wA18 HIS 26 HE1 0.00 0.03 -0.02 -0.04 7.75 7.71 1d0wA18 TYR 27 H 0.18 0.04 -0.26 -0.55 8.29 7.70 1d0wA18 TYR 27 HA 0.02 0.28 0.82 -0.75 4.56 4.93 1d0wA18 TYR 27 HB2 0.01 -0.04 0.01 -0.04 3.06 3.01 1d0wA18 TYR 27 HB3 0.01 0.04 -0.00 -0.04 2.98 2.99 1d0wA18 TYR 27 HD2 0.00 -0.03 -0.07 -0.04 7.15 7.01 1d0wA18 TYR 27 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 1d0wA18 LYS 28 H 0.14 0.05 -0.01 -0.55 8.42 8.05 1d0wA18 LYS 28 HA 0.09 0.10 0.39 -0.75 4.32 4.15 1d0wA18 LYS 28 HB2 0.06 0.03 0.10 -0.04 1.87 2.01 1d0wA18 LYS 28 HB3 0.04 0.06 0.04 -0.04 1.79 1.88 1d0wA18 LYS 28 HG2 0.01 0.06 -0.03 -0.04 1.46 1.46 1d0wA18 LYS 28 HG3 0.01 0.02 -0.12 -0.04 1.46 1.32 1d0wA18 LYS 28 HD2 0.04 -0.05 0.05 -0.04 1.69 1.69 1d0wA18 LYS 28 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1d0wA18 LYS 28 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1d0wA18 LYS 28 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1d0wA18 ASN 29 H 0.02 0.07 -0.46 -0.55 8.53 7.61 1d0wA18 ASN 29 HA -0.07 0.17 0.26 -0.75 4.76 4.37 1d0wA18 ASN 29 HB2 -0.08 0.06 0.03 -0.04 2.88 2.85 1d0wA18 ASN 29 HB3 -0.05 0.00 -0.00 -0.04 2.79 2.70 1d0wA18 ASN 29 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.97 1d0wA18 ASN 29 HD22 -0.03 0.16 -0.03 -0.04 7.74 7.81 1d0wA18 LEU 30 H -0.06 0.32 -0.95 -0.55 8.37 7.14 1d0wA18 LEU 30 HA -0.10 0.17 0.74 -0.75 4.35 4.40 1d0wA18 LEU 30 HB2 -0.24 0.02 0.04 -0.04 1.64 1.43 1d0wA18 LEU 30 HB3 -0.36 0.07 0.19 -0.04 1.64 1.50 1d0wA18 LEU 30 HG -0.24 0.02 -0.21 -0.04 1.64 1.17 1d0wA18 LEU 30 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 1d0wA18 LEU 30 HD23 -0.86 -0.02 0.02 -0.04 0.89 -0.00 1d0wA18 LEU 31 H -0.01 0.43 0.11 -0.55 8.37 8.36 1d0wA18 LEU 31 HA 0.01 0.06 0.48 -0.75 4.35 4.15 1d0wA18 LEU 31 HB2 0.06 0.04 0.13 -0.04 1.64 1.83 1d0wA18 LEU 31 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 1d0wA18 LEU 31 HG 0.25 0.03 0.05 -0.04 1.64 1.94 1d0wA18 LEU 31 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.99 1d0wA18 LEU 31 HD23 0.15 0.00 -0.00 -0.04 0.89 1.00 1d0wA18 GLU 32 H -0.02 0.44 -0.28 -0.55 8.60 8.19 1d0wA18 GLU 32 HA -0.02 0.19 0.63 -0.75 4.29 4.34 1d0wA18 GLU 32 HB2 -0.05 0.07 0.03 -0.04 2.09 2.10 1d0wA18 GLU 32 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.96 1d0wA18 GLU 32 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.26 1d0wA18 GLU 32 HG3 0.00 -0.11 -0.21 -0.04 2.34 1.98 1d0wA18 ARG 33 H -0.03 0.29 -0.74 -0.55 8.46 7.42 1d0wA18 ARG 33 HA -0.08 0.12 0.81 -0.75 4.34 4.44 1d0wA18 ARG 33 HB2 -0.04 -0.06 0.04 -0.04 1.90 1.80 1d0wA18 ARG 33 HB3 -0.06 0.38 0.15 -0.04 1.80 2.23 1d0wA18 ARG 33 HG2 -0.06 -0.06 0.19 -0.04 1.67 1.70 1d0wA18 ARG 33 HG3 -0.03 -0.04 0.18 -0.04 1.67 1.73 1d0wA18 ARG 33 HD2 -0.01 0.01 -0.11 -0.04 3.22 3.06 1d0wA18 ARG 33 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.10 1d0wA18 GLN 34 H -0.01 0.16 0.02 -0.55 8.47 8.09 1d0wA18 GLN 34 HA 0.01 0.02 0.35 -0.75 4.36 3.98 1d0wA18 GLN 34 HB2 0.00 0.05 0.14 -0.04 2.15 2.31 1d0wA18 GLN 34 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 1d0wA18 GLN 34 HG2 0.01 0.03 -0.22 -0.04 2.40 2.18 1d0wA18 GLN 34 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 1d0wA18 GLN 34 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1d0wA18 GLN 34 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1d0wA18 ARG 35 H 0.03 0.18 -0.34 -0.55 8.46 7.78 1d0wA18 ARG 35 HA 0.06 0.16 0.77 -0.75 4.34 4.58 1d0wA18 ARG 35 HB2 0.04 -0.00 0.03 -0.04 1.90 1.93 1d0wA18 ARG 35 HB3 0.04 -0.02 0.17 -0.04 1.80 1.95 1d0wA18 ARG 35 HG2 0.02 -0.00 0.00 -0.04 1.67 1.65 1d0wA18 ARG 35 HG3 0.02 0.08 -0.44 -0.04 1.67 1.29 1d0wA18 ARG 35 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1d0wA18 ARG 35 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.08 1d0wA18 TYR 36 H 0.10 0.64 -0.39 -0.55 8.29 8.08 1d0wA18 TYR 36 HA -0.01 0.11 0.16 -0.75 4.56 4.07 1d0wA18 TYR 36 HB2 -0.00 -0.04 -0.30 -0.04 3.06 2.67 1d0wA18 TYR 36 HB3 -0.00 0.08 0.24 -0.04 2.98 3.26 1d0wA18 TYR 36 HD2 -0.00 0.01 0.02 -0.04 7.15 7.14 1d0wA18 TYR 36 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79