============================================================================= 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 9.452 5.051 -5.475 -99.200 -91.000 TYR 3 0.840 12.345 9.216 -0.393 -99.200 -91.000 TYR 12 0.840 20.381 -5.515 1.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1eA9 ARG 25 H -0.05 0.16 0.12 -0.55 8.46 8.14 1d1eA9 ARG 25 HA -0.06 -0.12 0.23 -0.75 4.34 3.64 1d1eA9 ARG 25 HB2 -0.08 -0.02 0.04 -0.04 1.90 1.80 1d1eA9 ARG 25 HB3 -0.12 0.04 -0.01 -0.04 1.80 1.68 1d1eA9 ARG 25 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.61 1d1eA9 ARG 25 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 1d1eA9 ARG 25 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 1d1eA9 ARG 25 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1d1eA9 HIS 26 H -0.23 0.10 0.09 -0.55 8.41 7.82 1d1eA9 HIS 26 HA -0.52 0.22 0.82 -0.75 4.63 4.38 1d1eA9 HIS 26 HB2 -0.14 -0.01 0.15 -0.04 3.26 3.22 1d1eA9 HIS 26 HB3 -0.12 0.03 -0.04 -0.04 3.20 3.02 1d1eA9 HIS 26 HD2 -0.05 0.00 -0.02 -0.04 6.97 6.85 1d1eA9 HIS 26 HE1 0.00 -0.04 -0.20 -0.04 7.75 7.47 1d1eA9 TYR 27 H -0.01 0.22 0.20 -0.55 8.29 8.14 1d1eA9 TYR 27 HA -0.11 0.22 0.96 -0.75 4.56 4.88 1d1eA9 TYR 27 HB2 0.05 0.02 0.12 -0.04 3.06 3.21 1d1eA9 TYR 27 HB3 0.00 -0.04 0.11 -0.04 2.98 3.01 1d1eA9 TYR 27 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.10 1d1eA9 TYR 27 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.79 1d1eA9 LYS 28 H 0.07 0.26 0.15 -0.55 8.42 8.35 1d1eA9 LYS 28 HA 0.19 0.22 0.69 -0.75 4.32 4.68 1d1eA9 LYS 28 HB2 0.08 -0.01 0.14 -0.04 1.87 2.04 1d1eA9 LYS 28 HB3 0.05 0.09 0.02 -0.04 1.79 1.90 1d1eA9 LYS 28 HG2 0.00 0.02 0.09 -0.04 1.46 1.53 1d1eA9 LYS 28 HG3 0.04 -0.03 -0.14 -0.04 1.46 1.29 1d1eA9 LYS 28 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1d1eA9 LYS 28 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.68 1d1eA9 LYS 28 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 1d1eA9 LYS 28 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1d1eA9 ASN 29 H 0.13 0.07 -0.26 -0.55 8.53 7.93 1d1eA9 ASN 29 HA 0.04 0.08 0.34 -0.75 4.76 4.47 1d1eA9 ASN 29 HB2 0.04 0.05 0.07 -0.04 2.88 3.00 1d1eA9 ASN 29 HB3 0.08 -0.01 0.02 -0.04 2.79 2.85 1d1eA9 ASN 29 HD21 0.04 -0.04 -0.07 -0.04 7.03 6.92 1d1eA9 ASN 29 HD22 0.02 0.06 -0.12 -0.04 7.74 7.67 1d1eA9 LEU 30 H 0.07 0.12 -0.22 -0.55 8.37 7.79 1d1eA9 LEU 30 HA 0.04 0.06 0.36 -0.75 4.35 4.05 1d1eA9 LEU 30 HB2 0.05 0.00 0.02 -0.04 1.64 1.68 1d1eA9 LEU 30 HB3 0.03 0.06 0.03 -0.04 1.64 1.72 1d1eA9 LEU 30 HG 0.06 -0.08 0.03 -0.04 1.64 1.61 1d1eA9 LEU 30 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1d1eA9 LEU 30 HD23 0.03 0.01 0.03 -0.04 0.89 0.93 1d1eA9 ILE 31 H 0.06 0.52 -0.24 -0.55 8.25 8.03 1d1eA9 ILE 31 HA 0.04 0.14 0.87 -0.75 4.18 4.47 1d1eA9 ILE 31 HB 0.06 0.03 0.09 -0.04 1.89 2.02 1d1eA9 ILE 31 HG12 0.03 0.05 -0.07 -0.04 1.49 1.46 1d1eA9 ILE 31 HG13 0.05 -0.08 -0.06 -0.04 1.21 1.07 1d1eA9 ILE 31 HG23 0.04 0.00 -0.04 -0.04 0.93 0.89 1d1eA9 ILE 31 HD13 0.04 0.00 -0.00 -0.04 0.88 0.88 1d1eA9 GLU 32 H 0.06 0.35 -0.03 -0.55 8.60 8.43 1d1eA9 GLU 32 HA 0.08 0.02 0.29 -0.75 4.29 3.93 1d1eA9 GLU 32 HB2 0.05 -0.16 -0.23 -0.04 2.09 1.70 1d1eA9 GLU 32 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 1d1eA9 GLU 32 HG2 -0.00 0.00 -0.06 -0.04 2.34 2.24 1d1eA9 GLU 32 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 1d1eA9 ARG 33 H 0.05 0.53 -0.44 -0.55 8.46 8.04 1d1eA9 ARG 33 HA 0.08 0.13 0.74 -0.75 4.34 4.53 1d1eA9 ARG 33 HB2 0.03 -0.09 -0.03 -0.04 1.90 1.78 1d1eA9 ARG 33 HB3 0.03 0.01 -0.02 -0.04 1.80 1.78 1d1eA9 ARG 33 HG2 0.03 0.11 -0.18 -0.04 1.67 1.59 1d1eA9 ARG 33 HG3 0.04 -0.02 0.00 -0.04 1.67 1.65 1d1eA9 ARG 33 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.12 1d1eA9 ARG 33 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 1d1eA9 GLN 34 H 0.04 0.11 -0.11 -0.55 8.47 7.97 1d1eA9 GLN 34 HA 0.02 -0.01 0.37 -0.75 4.36 3.98 1d1eA9 GLN 34 HB2 0.03 0.08 0.25 -0.04 2.15 2.47 1d1eA9 GLN 34 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1d1eA9 GLN 34 HG2 0.01 -0.06 0.13 -0.04 2.40 2.45 1d1eA9 GLN 34 HG3 0.02 0.22 0.31 -0.04 2.39 2.90 1d1eA9 GLN 34 HE21 0.02 -0.08 -0.00 -0.04 6.97 6.86 1d1eA9 GLN 34 HE22 0.02 -0.02 0.06 -0.04 7.69 7.71 1d1eA9 ARG 35 H 0.04 0.25 -0.37 -0.55 8.46 7.83 1d1eA9 ARG 35 HA -0.07 0.14 0.79 -0.75 4.34 4.45 1d1eA9 ARG 35 HB2 -0.04 0.01 -0.02 -0.04 1.90 1.81 1d1eA9 ARG 35 HB3 -0.17 -0.03 0.14 -0.04 1.80 1.70 1d1eA9 ARG 35 HG2 -0.04 0.04 -0.09 -0.04 1.67 1.54 1d1eA9 ARG 35 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.49 1d1eA9 ARG 35 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1d1eA9 ARG 35 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.12 1d1eA9 TYR 36 H 0.08 0.63 -0.24 -0.55 8.29 8.22 1d1eA9 TYR 36 HA 0.00 0.14 0.62 -0.75 4.56 4.57 1d1eA9 TYR 36 HB2 0.00 0.26 0.10 -0.04 3.06 3.38 1d1eA9 TYR 36 HB3 0.00 -0.07 0.10 -0.04 2.98 2.97 1d1eA9 TYR 36 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 1d1eA9 TYR 36 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76