============================================================================= 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 11.730 -4.700 -2.115 -99.200 -91.000 TYR 3 0.840 6.681 2.296 -3.995 -99.200 -91.000 TYR 12 0.840 21.888 -0.966 5.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA7 ARG 25 H 0.06 0.06 0.07 -0.55 8.46 8.10 1d0wA7 ARG 25 HA 0.05 -0.00 0.22 -0.75 4.34 3.86 1d0wA7 ARG 25 HB2 0.04 0.03 -0.05 -0.04 1.90 1.88 1d0wA7 ARG 25 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 1d0wA7 ARG 25 HG2 0.06 -0.02 0.05 -0.04 1.67 1.72 1d0wA7 ARG 25 HG3 0.10 -0.01 -0.01 -0.04 1.67 1.70 1d0wA7 ARG 25 HD2 0.03 0.02 -0.03 -0.04 3.22 3.21 1d0wA7 ARG 25 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 1d0wA7 HIS 26 H 0.16 0.10 -0.02 -0.55 8.41 8.11 1d0wA7 HIS 26 HA 0.05 0.20 0.81 -0.75 4.63 4.93 1d0wA7 HIS 26 HB2 0.03 0.03 -0.10 -0.04 3.26 3.19 1d0wA7 HIS 26 HB3 0.05 0.01 0.15 -0.04 3.20 3.37 1d0wA7 HIS 26 HD2 0.01 -0.11 -0.32 -0.04 6.97 6.51 1d0wA7 HIS 26 HE1 0.00 0.03 -0.02 -0.04 7.75 7.71 1d0wA7 TYR 27 H 0.20 0.09 -0.18 -0.55 8.29 7.84 1d0wA7 TYR 27 HA -0.05 0.29 0.89 -0.75 4.56 4.93 1d0wA7 TYR 27 HB2 0.01 0.02 -0.08 -0.04 3.06 2.96 1d0wA7 TYR 27 HB3 0.01 -0.07 0.12 -0.04 2.98 2.99 1d0wA7 TYR 27 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 1d0wA7 TYR 27 HE2 -0.02 0.03 -0.00 -0.04 6.85 6.82 1d0wA7 LYS 28 H 0.19 0.16 0.12 -0.55 8.42 8.33 1d0wA7 LYS 28 HA 0.03 0.13 0.41 -0.75 4.32 4.14 1d0wA7 LYS 28 HB2 0.10 0.05 0.14 -0.04 1.87 2.12 1d0wA7 LYS 28 HB3 0.07 -0.04 0.13 -0.04 1.79 1.91 1d0wA7 LYS 28 HG2 0.04 0.06 -0.02 -0.04 1.46 1.50 1d0wA7 LYS 28 HG3 0.03 0.02 -0.15 -0.04 1.46 1.33 1d0wA7 LYS 28 HD2 0.06 -0.04 0.05 -0.04 1.69 1.71 1d0wA7 LYS 28 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 1d0wA7 LYS 28 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 1d0wA7 LYS 28 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 1d0wA7 ASN 29 H 0.09 0.07 -0.11 -0.55 8.53 8.03 1d0wA7 ASN 29 HA 0.06 0.14 0.20 -0.75 4.76 4.41 1d0wA7 ASN 29 HB2 0.17 -0.02 -0.08 -0.04 2.88 2.91 1d0wA7 ASN 29 HB3 0.06 0.09 0.06 -0.04 2.79 2.95 1d0wA7 ASN 29 HD21 0.03 0.05 0.03 -0.04 7.03 7.10 1d0wA7 ASN 29 HD22 0.04 -0.00 0.03 -0.04 7.74 7.77 1d0wA7 LEU 30 H 0.03 0.07 -1.54 -0.55 8.37 6.39 1d0wA7 LEU 30 HA 0.08 0.17 0.70 -0.75 4.35 4.55 1d0wA7 LEU 30 HB2 -0.34 0.02 -0.10 -0.04 1.64 1.18 1d0wA7 LEU 30 HB3 -0.18 0.01 -0.14 -0.04 1.64 1.29 1d0wA7 LEU 30 HG -0.24 0.01 -0.09 -0.04 1.64 1.28 1d0wA7 LEU 30 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.69 1d0wA7 LEU 30 HD23 -0.32 -0.00 0.05 -0.04 0.89 0.58 1d0wA7 LEU 31 H -0.17 0.58 0.21 -0.55 8.37 8.45 1d0wA7 LEU 31 HA -0.09 0.03 0.45 -0.75 4.35 3.98 1d0wA7 LEU 31 HB2 -0.10 0.02 0.14 -0.04 1.64 1.66 1d0wA7 LEU 31 HB3 -0.08 -0.01 0.10 -0.04 1.64 1.62 1d0wA7 LEU 31 HG -0.45 0.08 0.11 -0.04 1.64 1.34 1d0wA7 LEU 31 HD13 -0.18 -0.01 0.01 -0.04 0.93 0.71 1d0wA7 LEU 31 HD23 -0.18 -0.00 0.03 -0.04 0.89 0.70 1d0wA7 GLU 32 H -0.02 0.53 -0.44 -0.55 8.60 8.13 1d0wA7 GLU 32 HA 0.00 0.12 0.68 -0.75 4.29 4.34 1d0wA7 GLU 32 HB2 0.02 0.05 -0.11 -0.04 2.09 2.01 1d0wA7 GLU 32 HB3 0.01 -0.02 0.08 -0.04 1.99 2.03 1d0wA7 GLU 32 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 1d0wA7 GLU 32 HG3 -0.01 -0.08 -0.20 -0.04 2.34 2.01 1d0wA7 ARG 33 H 0.02 0.51 -0.52 -0.55 8.46 7.91 1d0wA7 ARG 33 HA 0.11 0.16 0.76 -0.75 4.34 4.61 1d0wA7 ARG 33 HB2 0.06 -0.04 0.07 -0.04 1.90 1.94 1d0wA7 ARG 33 HB3 0.07 0.33 0.20 -0.04 1.80 2.36 1d0wA7 ARG 33 HG2 0.04 -0.09 0.20 -0.04 1.67 1.79 1d0wA7 ARG 33 HG3 0.02 -0.17 0.17 -0.04 1.67 1.64 1d0wA7 ARG 33 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1d0wA7 ARG 33 HD3 0.02 0.02 -0.15 -0.04 3.22 3.08 1d0wA7 GLN 34 H 0.02 0.19 0.02 -0.55 8.47 8.16 1d0wA7 GLN 34 HA 0.02 0.05 0.33 -0.75 4.36 4.01 1d0wA7 GLN 34 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 1d0wA7 GLN 34 HB3 0.01 0.04 0.00 -0.04 2.02 2.03 1d0wA7 GLN 34 HG2 -0.01 0.01 0.11 -0.04 2.40 2.48 1d0wA7 GLN 34 HG3 -0.01 0.03 0.09 -0.04 2.39 2.45 1d0wA7 GLN 34 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1d0wA7 GLN 34 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1d0wA7 ARG 35 H 0.03 0.10 -0.22 -0.55 8.46 7.81 1d0wA7 ARG 35 HA 0.03 0.00 0.30 -0.75 4.34 3.92 1d0wA7 ARG 35 HB2 -0.00 -0.00 -0.01 -0.04 1.90 1.85 1d0wA7 ARG 35 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1d0wA7 ARG 35 HG2 0.03 -0.10 -0.46 -0.04 1.67 1.10 1d0wA7 ARG 35 HG3 0.02 0.09 -0.28 -0.04 1.67 1.47 1d0wA7 ARG 35 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.08 1d0wA7 ARG 35 HD3 -0.01 0.10 -0.06 -0.04 3.22 3.21 1d0wA7 TYR 36 H 0.15 0.59 -0.66 -0.55 8.29 7.81 1d0wA7 TYR 36 HA -0.00 0.04 0.36 -0.75 4.56 4.21 1d0wA7 TYR 36 HB2 0.00 0.01 0.07 -0.04 3.06 3.10 1d0wA7 TYR 36 HB3 0.00 0.04 0.10 -0.04 2.98 3.08 1d0wA7 TYR 36 HD2 -0.00 0.03 0.06 -0.04 7.15 7.19 1d0wA7 TYR 36 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80