============================================================================= 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 7.270 -7.293 1.802 -99.200 -91.000 TYR 3 0.840 6.639 0.688 -4.321 -99.200 -91.000 TYR 12 0.840 21.506 -0.710 6.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA14 ARG 25 H 0.10 0.06 0.09 -0.55 8.46 8.15 1d0wA14 ARG 25 HA -0.05 0.01 0.26 -0.75 4.34 3.80 1d0wA14 ARG 25 HB2 -0.05 0.04 0.06 -0.04 1.90 1.92 1d0wA14 ARG 25 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.81 1d0wA14 ARG 25 HG2 -0.21 0.04 -0.04 -0.04 1.67 1.42 1d0wA14 ARG 25 HG3 -1.02 0.00 -0.30 -0.04 1.67 0.31 1d0wA14 ARG 25 HD2 -0.27 -0.04 -0.07 -0.04 3.22 2.80 1d0wA14 ARG 25 HD3 -0.12 -0.02 0.06 -0.04 3.22 3.09 1d0wA14 HIS 26 H 0.11 0.13 0.04 -0.55 8.41 8.14 1d0wA14 HIS 26 HA 0.02 0.17 0.62 -0.75 4.63 4.69 1d0wA14 HIS 26 HB2 -0.00 0.02 0.13 -0.04 3.26 3.37 1d0wA14 HIS 26 HB3 -0.01 0.07 0.17 -0.04 3.20 3.38 1d0wA14 HIS 26 HD2 0.00 0.04 -0.01 -0.04 6.97 6.95 1d0wA14 HIS 26 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 1d0wA14 TYR 27 H 0.12 0.18 -0.81 -0.55 8.29 7.23 1d0wA14 TYR 27 HA 0.03 0.25 0.79 -0.75 4.56 4.88 1d0wA14 TYR 27 HB2 0.02 -0.04 -0.05 -0.04 3.06 2.95 1d0wA14 TYR 27 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1d0wA14 TYR 27 HD2 0.01 -0.05 -0.06 -0.04 7.15 7.01 1d0wA14 TYR 27 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1d0wA14 LYS 28 H 0.13 0.13 0.06 -0.55 8.42 8.18 1d0wA14 LYS 28 HA 0.07 0.09 0.38 -0.75 4.32 4.11 1d0wA14 LYS 28 HB2 0.02 0.04 0.16 -0.04 1.87 2.05 1d0wA14 LYS 28 HB3 0.01 0.02 0.16 -0.04 1.79 1.94 1d0wA14 LYS 28 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1d0wA14 LYS 28 HG3 0.01 0.02 -0.19 -0.04 1.46 1.25 1d0wA14 LYS 28 HD2 0.01 -0.04 0.04 -0.04 1.69 1.67 1d0wA14 LYS 28 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1d0wA14 LYS 28 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1d0wA14 LYS 28 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1d0wA14 ASN 29 H 0.04 0.13 -0.23 -0.55 8.53 7.92 1d0wA14 ASN 29 HA 0.02 0.09 0.25 -0.75 4.76 4.37 1d0wA14 ASN 29 HB2 0.04 0.08 -0.03 -0.04 2.88 2.92 1d0wA14 ASN 29 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1d0wA14 ASN 29 HD21 0.07 0.03 -0.17 -0.04 7.03 6.91 1d0wA14 ASN 29 HD22 0.10 0.29 -0.14 -0.04 7.74 7.95 1d0wA14 LEU 30 H 0.06 0.31 -1.07 -0.55 8.37 7.13 1d0wA14 LEU 30 HA 0.03 0.14 0.76 -0.75 4.35 4.52 1d0wA14 LEU 30 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 1d0wA14 LEU 30 HB3 -0.01 0.15 0.15 -0.04 1.64 1.88 1d0wA14 LEU 30 HG 0.05 0.01 -0.12 -0.04 1.64 1.54 1d0wA14 LEU 30 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 1d0wA14 LEU 30 HD23 -0.17 -0.01 0.03 -0.04 0.89 0.69 1d0wA14 LEU 31 H 0.10 0.42 0.18 -0.55 8.37 8.53 1d0wA14 LEU 31 HA 0.07 0.01 0.39 -0.75 4.35 4.07 1d0wA14 LEU 31 HB2 0.07 0.05 0.16 -0.04 1.64 1.88 1d0wA14 LEU 31 HB3 0.06 -0.01 0.08 -0.04 1.64 1.73 1d0wA14 LEU 31 HG 0.26 0.07 0.05 -0.04 1.64 1.98 1d0wA14 LEU 31 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 1d0wA14 LEU 31 HD23 0.13 0.00 0.03 -0.04 0.89 1.01 1d0wA14 GLU 32 H 0.05 0.42 -0.54 -0.55 8.60 7.98 1d0wA14 GLU 32 HA 0.04 0.12 0.68 -0.75 4.29 4.38 1d0wA14 GLU 32 HB2 0.02 0.06 -0.10 -0.04 2.09 2.04 1d0wA14 GLU 32 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1d0wA14 GLU 32 HG2 0.02 0.01 -0.06 -0.04 2.34 2.27 1d0wA14 GLU 32 HG3 0.03 -0.06 -0.30 -0.04 2.34 1.96 1d0wA14 ARG 33 H 0.04 0.65 -0.31 -0.55 8.46 8.29 1d0wA14 ARG 33 HA 0.08 0.24 0.43 -0.75 4.34 4.34 1d0wA14 ARG 33 HB2 0.03 0.04 0.21 -0.04 1.90 2.14 1d0wA14 ARG 33 HB3 0.04 -0.05 0.03 -0.04 1.80 1.77 1d0wA14 ARG 33 HG2 0.04 0.03 0.23 -0.04 1.67 1.93 1d0wA14 ARG 33 HG3 0.03 -0.13 0.21 -0.04 1.67 1.73 1d0wA14 ARG 33 HD2 0.05 -0.09 0.06 -0.04 3.22 3.20 1d0wA14 ARG 33 HD3 0.07 0.08 0.08 -0.04 3.22 3.41 1d0wA14 GLN 34 H 0.04 0.18 -0.07 -0.55 8.47 8.07 1d0wA14 GLN 34 HA 0.02 0.01 0.28 -0.75 4.36 3.92 1d0wA14 GLN 34 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 1d0wA14 GLN 34 HB3 0.03 0.02 -0.08 -0.04 2.02 1.94 1d0wA14 GLN 34 HG2 0.02 -0.02 0.06 -0.04 2.40 2.41 1d0wA14 GLN 34 HG3 0.02 -0.01 0.00 -0.04 2.39 2.36 1d0wA14 GLN 34 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1d0wA14 GLN 34 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1d0wA14 ARG 35 H 0.05 0.10 -0.70 -0.55 8.46 7.36 1d0wA14 ARG 35 HA 0.03 0.12 0.82 -0.75 4.34 4.55 1d0wA14 ARG 35 HB2 0.08 0.05 0.06 -0.04 1.90 2.05 1d0wA14 ARG 35 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 1d0wA14 ARG 35 HG2 0.03 0.02 -0.10 -0.04 1.67 1.58 1d0wA14 ARG 35 HG3 0.04 -0.08 -0.17 -0.04 1.67 1.42 1d0wA14 ARG 35 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.14 1d0wA14 ARG 35 HD3 0.04 0.03 -0.02 -0.04 3.22 3.22 1d0wA14 TYR 36 H 0.13 0.26 0.13 -0.55 8.29 8.26 1d0wA14 TYR 36 HA 0.00 0.16 0.66 -0.75 4.56 4.63 1d0wA14 TYR 36 HB2 0.01 -0.04 -0.06 -0.04 3.06 2.93 1d0wA14 TYR 36 HB3 0.01 0.04 0.09 -0.04 2.98 3.08 1d0wA14 TYR 36 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 1d0wA14 TYR 36 HE2 0.00 -0.02 0.01 -0.04 6.85 6.81