============================================================================= 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 9.333 -7.333 -0.716 -99.200 -91.000 TYR 3 0.840 5.772 2.221 -3.447 -99.200 -91.000 TYR 12 0.840 22.182 -1.405 5.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA3 ARG 25 H 0.00 0.21 0.08 -0.55 8.46 8.20 1d0wA3 ARG 25 HA 0.04 0.03 0.23 -0.75 4.34 3.89 1d0wA3 ARG 25 HB2 -0.08 0.03 0.06 -0.04 1.90 1.86 1d0wA3 ARG 25 HB3 -0.29 -0.04 0.04 -0.04 1.80 1.47 1d0wA3 ARG 25 HG2 0.09 0.02 -0.15 -0.04 1.67 1.59 1d0wA3 ARG 25 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1d0wA3 ARG 25 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1d0wA3 ARG 25 HD3 -0.10 0.00 -0.01 -0.04 3.22 3.08 1d0wA3 HIS 26 H 0.05 0.18 0.02 -0.55 8.41 8.12 1d0wA3 HIS 26 HA 0.04 0.24 0.65 -0.75 4.63 4.81 1d0wA3 HIS 26 HB2 0.04 0.00 0.09 -0.04 3.26 3.35 1d0wA3 HIS 26 HB3 0.04 0.06 0.16 -0.04 3.20 3.41 1d0wA3 HIS 26 HD2 0.01 0.15 -0.65 -0.04 6.97 6.45 1d0wA3 HIS 26 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1d0wA3 TYR 27 H 0.18 0.00 -0.32 -0.55 8.29 7.60 1d0wA3 TYR 27 HA 0.04 0.28 0.80 -0.75 4.56 4.92 1d0wA3 TYR 27 HB2 0.02 0.07 -0.12 -0.04 3.06 2.99 1d0wA3 TYR 27 HB3 0.02 -0.09 0.10 -0.04 2.98 2.97 1d0wA3 TYR 27 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 1d0wA3 TYR 27 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1d0wA3 LYS 28 H 0.15 0.13 0.10 -0.55 8.42 8.24 1d0wA3 LYS 28 HA -0.09 0.17 0.49 -0.75 4.32 4.13 1d0wA3 LYS 28 HB2 0.09 0.02 0.14 -0.04 1.87 2.07 1d0wA3 LYS 28 HB3 0.04 0.03 0.10 -0.04 1.79 1.91 1d0wA3 LYS 28 HG2 0.01 0.03 0.05 -0.04 1.46 1.50 1d0wA3 LYS 28 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 1d0wA3 LYS 28 HD2 0.00 0.05 -0.06 -0.04 1.69 1.65 1d0wA3 LYS 28 HD3 -0.00 -0.01 -0.31 -0.04 1.68 1.32 1d0wA3 LYS 28 HE2 -0.04 -0.04 0.06 -0.04 2.99 2.93 1d0wA3 LYS 28 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.97 1d0wA3 ASN 29 H 0.05 0.03 -0.14 -0.55 8.53 7.93 1d0wA3 ASN 29 HA -0.00 0.15 0.34 -0.75 4.76 4.49 1d0wA3 ASN 29 HB2 0.06 0.30 0.07 -0.04 2.88 3.28 1d0wA3 ASN 29 HB3 0.01 0.05 0.11 -0.04 2.79 2.92 1d0wA3 ASN 29 HD21 0.07 0.26 0.14 -0.04 7.03 7.45 1d0wA3 ASN 29 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 1d0wA3 LEU 30 H -0.01 -0.01 -1.56 -0.55 8.37 6.25 1d0wA3 LEU 30 HA -0.01 0.20 0.64 -0.75 4.35 4.43 1d0wA3 LEU 30 HB2 0.03 0.07 -0.22 -0.04 1.64 1.48 1d0wA3 LEU 30 HB3 0.00 -0.04 -0.21 -0.04 1.64 1.35 1d0wA3 LEU 30 HG -0.06 0.03 -0.23 -0.04 1.64 1.35 1d0wA3 LEU 30 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1d0wA3 LEU 30 HD23 0.03 0.00 0.03 -0.04 0.89 0.92 1d0wA3 LEU 31 H -0.11 0.57 0.07 -0.55 8.37 8.36 1d0wA3 LEU 31 HA -0.07 0.03 0.39 -0.75 4.35 3.95 1d0wA3 LEU 31 HB2 -0.12 0.06 0.25 -0.04 1.64 1.80 1d0wA3 LEU 31 HB3 -0.08 -0.00 0.04 -0.04 1.64 1.55 1d0wA3 LEU 31 HG -0.30 0.09 0.15 -0.04 1.64 1.53 1d0wA3 LEU 31 HD13 -0.26 -0.02 0.02 -0.04 0.93 0.62 1d0wA3 LEU 31 HD23 -0.11 -0.00 0.05 -0.04 0.89 0.78 1d0wA3 GLU 32 H -0.04 0.51 -0.31 -0.55 8.60 8.21 1d0wA3 GLU 32 HA -0.01 0.12 0.50 -0.75 4.29 4.15 1d0wA3 GLU 32 HB2 -0.01 0.05 0.02 -0.04 2.09 2.10 1d0wA3 GLU 32 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 1d0wA3 GLU 32 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 1d0wA3 GLU 32 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1d0wA3 ARG 33 H -0.01 0.57 -0.76 -0.55 8.46 7.71 1d0wA3 ARG 33 HA 0.03 0.14 0.70 -0.75 4.34 4.46 1d0wA3 ARG 33 HB2 0.01 -0.06 0.11 -0.04 1.90 1.92 1d0wA3 ARG 33 HB3 -0.00 0.13 0.12 -0.04 1.80 2.01 1d0wA3 ARG 33 HG2 -0.00 -0.08 0.04 -0.04 1.67 1.58 1d0wA3 ARG 33 HG3 -0.00 0.03 0.07 -0.04 1.67 1.72 1d0wA3 ARG 33 HD2 0.01 -0.03 -0.19 -0.04 3.22 2.96 1d0wA3 ARG 33 HD3 0.02 -0.03 -0.24 -0.04 3.22 2.92 1d0wA3 GLN 34 H 0.01 0.28 -0.04 -0.55 8.47 8.18 1d0wA3 GLN 34 HA 0.02 0.14 0.58 -0.75 4.36 4.35 1d0wA3 GLN 34 HB2 0.00 -0.01 0.08 -0.04 2.15 2.19 1d0wA3 GLN 34 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 1d0wA3 GLN 34 HG2 -0.00 0.00 0.16 -0.04 2.40 2.52 1d0wA3 GLN 34 HG3 0.00 0.00 0.09 -0.04 2.39 2.45 1d0wA3 GLN 34 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1d0wA3 GLN 34 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1d0wA3 ARG 35 H 0.05 0.13 -1.33 -0.55 8.46 6.76 1d0wA3 ARG 35 HA 0.02 0.16 0.70 -0.75 4.34 4.47 1d0wA3 ARG 35 HB2 0.02 -0.01 -0.17 -0.04 1.90 1.70 1d0wA3 ARG 35 HB3 0.04 0.20 -0.17 -0.04 1.80 1.83 1d0wA3 ARG 35 HG2 0.06 0.00 -0.05 -0.04 1.67 1.65 1d0wA3 ARG 35 HG3 0.03 -0.01 0.07 -0.04 1.67 1.72 1d0wA3 ARG 35 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1d0wA3 ARG 35 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 1d0wA3 TYR 36 H 0.12 0.23 -0.12 -0.55 8.29 7.96 1d0wA3 TYR 36 HA -0.01 0.20 0.66 -0.75 4.56 4.67 1d0wA3 TYR 36 HB2 -0.01 0.03 -0.03 -0.04 3.06 3.01 1d0wA3 TYR 36 HB3 -0.01 0.07 0.14 -0.04 2.98 3.14 1d0wA3 TYR 36 HD2 -0.00 0.03 0.04 -0.04 7.15 7.17 1d0wA3 TYR 36 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.81