============================================================================= 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 5.788 -5.689 -2.543 -99.200 -91.000 TYR 3 0.840 5.646 0.835 -4.707 -99.200 -91.000 TYR 12 0.840 20.827 0.915 8.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA19 ARG 25 H -0.19 0.02 0.09 -0.55 8.46 7.82 1d0wA19 ARG 25 HA -0.03 0.03 0.23 -0.75 4.34 3.81 1d0wA19 ARG 25 HB2 -0.04 0.03 0.05 -0.04 1.90 1.90 1d0wA19 ARG 25 HB3 -0.11 -0.07 0.06 -0.04 1.80 1.64 1d0wA19 ARG 25 HG2 0.07 0.02 -0.26 -0.04 1.67 1.46 1d0wA19 ARG 25 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 1d0wA19 ARG 25 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1d0wA19 ARG 25 HD3 0.08 -0.00 -0.03 -0.04 3.22 3.23 1d0wA19 HIS 26 H -0.54 0.10 0.00 -0.55 8.41 7.43 1d0wA19 HIS 26 HA 0.01 0.25 0.74 -0.75 4.63 4.89 1d0wA19 HIS 26 HB2 0.00 0.06 0.16 -0.04 3.26 3.44 1d0wA19 HIS 26 HB3 0.01 0.04 -0.03 -0.04 3.20 3.18 1d0wA19 HIS 26 HD2 0.02 0.03 -0.01 -0.04 6.97 6.97 1d0wA19 HIS 26 HE1 0.11 0.03 -0.03 -0.04 7.75 7.82 1d0wA19 TYR 27 H 0.03 0.04 -0.44 -0.55 8.29 7.37 1d0wA19 TYR 27 HA 0.04 0.26 0.68 -0.75 4.56 4.78 1d0wA19 TYR 27 HB2 -0.12 -0.01 -0.18 -0.04 3.06 2.70 1d0wA19 TYR 27 HB3 -0.07 -0.12 0.12 -0.04 2.98 2.87 1d0wA19 TYR 27 HD2 0.03 -0.01 -0.10 -0.04 7.15 7.02 1d0wA19 TYR 27 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 1d0wA19 LYS 28 H 0.14 0.15 0.09 -0.55 8.42 8.24 1d0wA19 LYS 28 HA 0.10 0.11 0.40 -0.75 4.32 4.18 1d0wA19 LYS 28 HB2 0.02 0.06 0.13 -0.04 1.87 2.03 1d0wA19 LYS 28 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 1d0wA19 LYS 28 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1d0wA19 LYS 28 HG3 -0.00 0.05 0.00 -0.04 1.46 1.47 1d0wA19 LYS 28 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1d0wA19 LYS 28 HD3 -0.01 -0.00 -0.28 -0.04 1.68 1.35 1d0wA19 LYS 28 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 1d0wA19 LYS 28 HE3 -0.02 0.05 -0.07 -0.04 2.99 2.91 1d0wA19 ASN 29 H 0.02 0.04 -0.27 -0.55 8.53 7.78 1d0wA19 ASN 29 HA -0.01 0.10 0.23 -0.75 4.76 4.33 1d0wA19 ASN 29 HB2 -0.01 -0.00 0.08 -0.04 2.88 2.90 1d0wA19 ASN 29 HB3 0.01 0.09 -0.01 -0.04 2.79 2.83 1d0wA19 ASN 29 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 1d0wA19 ASN 29 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 1d0wA19 LEU 30 H 0.01 0.33 -1.06 -0.55 8.37 7.11 1d0wA19 LEU 30 HA -0.01 0.13 0.66 -0.75 4.35 4.38 1d0wA19 LEU 30 HB2 -0.04 0.06 0.09 -0.04 1.64 1.71 1d0wA19 LEU 30 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.54 1d0wA19 LEU 30 HG -0.01 -0.13 -0.34 -0.04 1.64 1.12 1d0wA19 LEU 30 HD13 -0.15 0.03 -0.05 -0.04 0.93 0.73 1d0wA19 LEU 30 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1d0wA19 LEU 31 H 0.02 0.29 0.19 -0.55 8.37 8.32 1d0wA19 LEU 31 HA 0.01 0.04 0.43 -0.75 4.35 4.07 1d0wA19 LEU 31 HB2 0.02 0.13 0.15 -0.04 1.64 1.91 1d0wA19 LEU 31 HB3 0.02 -0.00 0.11 -0.04 1.64 1.72 1d0wA19 LEU 31 HG 0.05 0.02 0.15 -0.04 1.64 1.83 1d0wA19 LEU 31 HD13 0.06 -0.01 0.04 -0.04 0.93 0.98 1d0wA19 LEU 31 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 1d0wA19 GLU 32 H -0.00 0.10 -0.73 -0.55 8.60 7.42 1d0wA19 GLU 32 HA -0.01 0.23 0.56 -0.75 4.29 4.33 1d0wA19 GLU 32 HB2 -0.03 -0.08 -0.07 -0.04 2.09 1.87 1d0wA19 GLU 32 HB3 -0.06 -0.00 0.09 -0.04 1.99 1.98 1d0wA19 GLU 32 HG2 -0.02 0.09 -0.07 -0.04 2.34 2.30 1d0wA19 GLU 32 HG3 -0.01 -0.05 -0.26 -0.04 2.34 1.98 1d0wA19 ARG 33 H 0.00 0.46 -0.60 -0.55 8.46 7.77 1d0wA19 ARG 33 HA 0.00 0.17 0.73 -0.75 4.34 4.49 1d0wA19 ARG 33 HB2 0.00 0.09 0.22 -0.04 1.90 2.17 1d0wA19 ARG 33 HB3 0.01 -0.03 0.02 -0.04 1.80 1.75 1d0wA19 ARG 33 HG2 -0.01 0.14 0.15 -0.04 1.67 1.92 1d0wA19 ARG 33 HG3 -0.00 -0.09 0.09 -0.04 1.67 1.62 1d0wA19 ARG 33 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.12 1d0wA19 ARG 33 HD3 0.01 -0.06 0.03 -0.04 3.22 3.15 1d0wA19 GLN 34 H 0.01 0.20 0.07 -0.55 8.47 8.21 1d0wA19 GLN 34 HA 0.02 0.05 0.36 -0.75 4.36 4.03 1d0wA19 GLN 34 HB2 0.01 0.02 0.05 -0.04 2.15 2.20 1d0wA19 GLN 34 HB3 0.02 0.02 0.03 -0.04 2.02 2.04 1d0wA19 GLN 34 HG2 0.01 0.01 0.06 -0.04 2.40 2.44 1d0wA19 GLN 34 HG3 0.01 0.00 0.09 -0.04 2.39 2.45 1d0wA19 GLN 34 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1d0wA19 GLN 34 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1d0wA19 ARG 35 H 0.03 0.04 -0.77 -0.55 8.46 7.20 1d0wA19 ARG 35 HA 0.06 0.18 0.80 -0.75 4.34 4.63 1d0wA19 ARG 35 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 1d0wA19 ARG 35 HB3 0.04 0.02 0.08 -0.04 1.80 1.90 1d0wA19 ARG 35 HG2 0.03 0.00 -0.06 -0.04 1.67 1.60 1d0wA19 ARG 35 HG3 0.03 0.09 -0.58 -0.04 1.67 1.16 1d0wA19 ARG 35 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.10 1d0wA19 ARG 35 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1d0wA19 TYR 36 H 0.14 0.25 -0.28 -0.55 8.29 7.85 1d0wA19 TYR 36 HA 0.00 0.14 0.15 -0.75 4.56 4.09 1d0wA19 TYR 36 HB2 0.00 0.03 0.04 -0.04 3.06 3.09 1d0wA19 TYR 36 HB3 0.00 -0.03 -0.09 -0.04 2.98 2.83 1d0wA19 TYR 36 HD2 0.00 0.01 0.01 -0.04 7.15 7.14 1d0wA19 TYR 36 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80