============================================================================= 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 8.177 -7.445 2.416 -99.200 -91.000 TYR 3 0.840 6.885 0.472 -4.494 -99.200 -91.000 TYR 12 0.840 19.534 -0.148 5.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA9 ARG 25 H 0.03 0.17 0.11 -0.55 8.46 8.21 1d0wA9 ARG 25 HA -0.02 -0.04 0.17 -0.75 4.34 3.69 1d0wA9 ARG 25 HB2 -0.21 -0.03 0.02 -0.04 1.90 1.63 1d0wA9 ARG 25 HB3 -0.09 0.02 0.05 -0.04 1.80 1.74 1d0wA9 ARG 25 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.58 1d0wA9 ARG 25 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.62 1d0wA9 ARG 25 HD2 0.06 -0.00 -0.52 -0.04 3.22 2.71 1d0wA9 ARG 25 HD3 0.00 0.02 -0.14 -0.04 3.22 3.07 1d0wA9 HIS 26 H -0.11 0.15 0.06 -0.55 8.41 7.97 1d0wA9 HIS 26 HA 0.02 -0.04 0.29 -0.75 4.63 4.15 1d0wA9 HIS 26 HB2 0.01 0.04 0.06 -0.04 3.26 3.33 1d0wA9 HIS 26 HB3 -0.01 0.05 0.14 -0.04 3.20 3.34 1d0wA9 HIS 26 HD2 0.01 -0.06 0.09 -0.04 6.97 6.96 1d0wA9 HIS 26 HE1 -0.00 0.04 0.02 -0.04 7.75 7.76 1d0wA9 TYR 27 H 0.19 -0.07 -0.08 -0.55 8.29 7.78 1d0wA9 TYR 27 HA 0.03 0.22 0.89 -0.75 4.56 4.93 1d0wA9 TYR 27 HB2 0.02 0.26 0.06 -0.04 3.06 3.37 1d0wA9 TYR 27 HB3 0.02 -0.12 0.16 -0.04 2.98 2.99 1d0wA9 TYR 27 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.99 1d0wA9 TYR 27 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1d0wA9 LYS 28 H 0.21 0.18 0.13 -0.55 8.42 8.39 1d0wA9 LYS 28 HA 0.14 0.08 0.36 -0.75 4.32 4.15 1d0wA9 LYS 28 HB2 0.09 0.01 0.12 -0.04 1.87 2.05 1d0wA9 LYS 28 HB3 0.06 0.06 -0.07 -0.04 1.79 1.81 1d0wA9 LYS 28 HG2 0.06 0.00 0.00 -0.04 1.46 1.49 1d0wA9 LYS 28 HG3 0.06 0.03 0.05 -0.04 1.46 1.55 1d0wA9 LYS 28 HD2 0.04 0.04 -0.02 -0.04 1.69 1.71 1d0wA9 LYS 28 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1d0wA9 LYS 28 HE2 0.04 0.04 -0.05 -0.04 2.99 2.98 1d0wA9 LYS 28 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.88 1d0wA9 ASN 29 H 0.05 -0.02 -0.60 -0.55 8.53 7.41 1d0wA9 ASN 29 HA -0.04 0.10 0.24 -0.75 4.76 4.30 1d0wA9 ASN 29 HB2 -0.05 0.01 -0.19 -0.04 2.88 2.60 1d0wA9 ASN 29 HB3 -0.10 0.10 -0.16 -0.04 2.79 2.58 1d0wA9 ASN 29 HD21 -0.05 -0.05 -0.07 -0.04 7.03 6.82 1d0wA9 ASN 29 HD22 -0.13 0.03 -0.01 -0.04 7.74 7.59 1d0wA9 LEU 30 H -0.03 0.43 -0.59 -0.55 8.37 7.63 1d0wA9 LEU 30 HA -0.05 0.07 0.40 -0.75 4.35 4.02 1d0wA9 LEU 30 HB2 -0.08 -0.03 0.10 -0.04 1.64 1.60 1d0wA9 LEU 30 HB3 -0.09 -0.01 0.02 -0.04 1.64 1.52 1d0wA9 LEU 30 HG -0.13 0.01 0.04 -0.04 1.64 1.52 1d0wA9 LEU 30 HD13 -0.45 -0.00 0.07 -0.04 0.93 0.50 1d0wA9 LEU 30 HD23 -0.11 0.00 -0.04 -0.04 0.89 0.70 1d0wA9 LEU 31 H 0.04 0.18 0.02 -0.55 8.37 8.06 1d0wA9 LEU 31 HA 0.04 0.02 0.41 -0.75 4.35 4.06 1d0wA9 LEU 31 HB2 0.07 0.09 0.13 -0.04 1.64 1.88 1d0wA9 LEU 31 HB3 0.05 -0.01 0.09 -0.04 1.64 1.74 1d0wA9 LEU 31 HG 0.14 -0.02 0.05 -0.04 1.64 1.77 1d0wA9 LEU 31 HD13 0.10 -0.01 0.02 -0.04 0.93 0.99 1d0wA9 LEU 31 HD23 0.08 0.01 0.02 -0.04 0.89 0.95 1d0wA9 GLU 32 H 0.02 0.32 -0.98 -0.55 8.60 7.42 1d0wA9 GLU 32 HA 0.09 0.08 0.61 -0.75 4.29 4.31 1d0wA9 GLU 32 HB2 0.01 -0.04 -0.09 -0.04 2.09 1.93 1d0wA9 GLU 32 HB3 0.10 -0.01 0.06 -0.04 1.99 2.10 1d0wA9 GLU 32 HG2 0.07 0.01 -0.13 -0.04 2.34 2.26 1d0wA9 GLU 32 HG3 0.06 -0.07 -0.40 -0.04 2.34 1.89 1d0wA9 ARG 33 H 0.04 0.33 -0.56 -0.55 8.46 7.72 1d0wA9 ARG 33 HA 0.04 0.14 0.79 -0.75 4.34 4.54 1d0wA9 ARG 33 HB2 0.00 0.08 0.22 -0.04 1.90 2.17 1d0wA9 ARG 33 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 1d0wA9 ARG 33 HG2 -0.04 0.17 0.22 -0.04 1.67 1.98 1d0wA9 ARG 33 HG3 -0.04 -0.11 0.06 -0.04 1.67 1.54 1d0wA9 ARG 33 HD2 -0.09 -0.09 -0.10 -0.04 3.22 2.90 1d0wA9 ARG 33 HD3 -0.05 -0.06 0.01 -0.04 3.22 3.08 1d0wA9 GLN 34 H 0.04 0.18 0.06 -0.55 8.47 8.21 1d0wA9 GLN 34 HA 0.03 0.03 0.37 -0.75 4.36 4.04 1d0wA9 GLN 34 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 1d0wA9 GLN 34 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 1d0wA9 GLN 34 HG2 0.02 0.00 0.07 -0.04 2.40 2.45 1d0wA9 GLN 34 HG3 0.02 -0.00 0.12 -0.04 2.39 2.48 1d0wA9 GLN 34 HE21 0.01 -0.01 0.02 -0.04 6.97 6.96 1d0wA9 GLN 34 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 1d0wA9 ARG 35 H 0.06 0.12 -0.31 -0.55 8.46 7.77 1d0wA9 ARG 35 HA 0.01 0.16 0.71 -0.75 4.34 4.47 1d0wA9 ARG 35 HB2 0.01 -0.04 0.04 -0.04 1.90 1.86 1d0wA9 ARG 35 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1d0wA9 ARG 35 HG2 -0.06 0.05 0.07 -0.04 1.67 1.69 1d0wA9 ARG 35 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1d0wA9 ARG 35 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 1d0wA9 ARG 35 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.18 1d0wA9 TYR 36 H 0.10 0.48 -0.68 -0.55 8.29 7.63 1d0wA9 TYR 36 HA -0.00 0.09 0.48 -0.75 4.56 4.37 1d0wA9 TYR 36 HB2 -0.00 0.02 -0.32 -0.04 3.06 2.71 1d0wA9 TYR 36 HB3 -0.01 -0.07 0.12 -0.04 2.98 2.98 1d0wA9 TYR 36 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.10 1d0wA9 TYR 36 HE2 -0.00 -0.07 0.02 -0.04 6.85 6.76