============================================================================= 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 12.193 9.979 -4.169 -99.200 -91.000 TYR 3 0.840 6.672 6.355 1.930 -99.200 -91.000 TYR 12 0.840 19.819 -3.395 5.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1eA14 ARG 25 H -0.14 0.05 0.09 -0.55 8.46 7.91 1d1eA14 ARG 25 HA -0.02 -0.11 0.12 -0.75 4.34 3.57 1d1eA14 ARG 25 HB2 0.04 0.02 0.09 -0.04 1.90 2.01 1d1eA14 ARG 25 HB3 0.01 0.02 0.11 -0.04 1.80 1.91 1d1eA14 ARG 25 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.61 1d1eA14 ARG 25 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.62 1d1eA14 ARG 25 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1d1eA14 ARG 25 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1d1eA14 HIS 26 H -0.01 -0.05 0.07 -0.55 8.41 7.88 1d1eA14 HIS 26 HA 0.07 0.31 0.91 -0.75 4.63 5.16 1d1eA14 HIS 26 HB2 0.07 -0.18 0.20 -0.04 3.26 3.32 1d1eA14 HIS 26 HB3 0.08 0.09 0.07 -0.04 3.20 3.39 1d1eA14 HIS 26 HD2 0.02 0.17 -0.52 -0.04 6.97 6.61 1d1eA14 HIS 26 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1d1eA14 TYR 27 H 0.25 0.15 0.13 -0.55 8.29 8.27 1d1eA14 TYR 27 HA 0.03 0.26 0.85 -0.75 4.56 4.95 1d1eA14 TYR 27 HB2 0.05 -0.00 0.01 -0.04 3.06 3.08 1d1eA14 TYR 27 HB3 0.02 0.03 0.16 -0.04 2.98 3.15 1d1eA14 TYR 27 HD2 0.02 0.04 -0.10 -0.04 7.15 7.06 1d1eA14 TYR 27 HE2 0.00 0.03 0.00 -0.04 6.85 6.84 1d1eA14 LYS 28 H 0.04 0.08 -0.14 -0.55 8.42 7.85 1d1eA14 LYS 28 HA 0.01 0.18 0.50 -0.75 4.32 4.26 1d1eA14 LYS 28 HB2 -0.02 0.08 0.06 -0.04 1.87 1.95 1d1eA14 LYS 28 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 1d1eA14 LYS 28 HG2 -0.02 -0.09 -0.05 -0.04 1.46 1.26 1d1eA14 LYS 28 HG3 -0.04 0.09 -0.24 -0.04 1.46 1.23 1d1eA14 LYS 28 HD2 -0.03 0.06 -0.02 -0.04 1.69 1.66 1d1eA14 LYS 28 HD3 -0.05 -0.13 0.03 -0.04 1.68 1.49 1d1eA14 LYS 28 HE2 -0.04 0.08 -0.02 -0.04 2.99 2.97 1d1eA14 LYS 28 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1d1eA14 ASN 29 H -0.07 0.05 -0.32 -0.55 8.53 7.65 1d1eA14 ASN 29 HA -0.09 0.06 0.20 -0.75 4.76 4.18 1d1eA14 ASN 29 HB2 -0.31 -0.01 -0.09 -0.04 2.88 2.42 1d1eA14 ASN 29 HB3 -0.17 0.10 -0.13 -0.04 2.79 2.54 1d1eA14 ASN 29 HD21 -0.24 0.02 0.03 -0.04 7.03 6.80 1d1eA14 ASN 29 HD22 -0.08 0.11 -0.06 -0.04 7.74 7.68 1d1eA14 LEU 30 H -0.12 0.16 -0.50 -0.55 8.37 7.37 1d1eA14 LEU 30 HA -0.05 0.04 0.31 -0.75 4.35 3.90 1d1eA14 LEU 30 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 1d1eA14 LEU 30 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.59 1d1eA14 LEU 30 HG -0.01 0.01 0.05 -0.04 1.64 1.64 1d1eA14 LEU 30 HD13 -0.10 0.05 0.02 -0.04 0.93 0.86 1d1eA14 LEU 30 HD23 0.06 0.01 0.03 -0.04 0.89 0.94 1d1eA14 ILE 31 H -0.02 0.59 -0.23 -0.55 8.25 8.04 1d1eA14 ILE 31 HA 0.00 0.16 0.89 -0.75 4.18 4.48 1d1eA14 ILE 31 HB -0.00 -0.04 0.16 -0.04 1.89 1.96 1d1eA14 ILE 31 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 1d1eA14 ILE 31 HG13 0.00 -0.04 -0.05 -0.04 1.21 1.09 1d1eA14 ILE 31 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1d1eA14 ILE 31 HD13 0.01 0.00 0.02 -0.04 0.88 0.86 1d1eA14 GLU 32 H -0.02 0.19 -0.00 -0.55 8.60 8.22 1d1eA14 GLU 32 HA 0.01 0.06 0.26 -0.75 4.29 3.86 1d1eA14 GLU 32 HB2 -0.03 -0.07 -0.06 -0.04 2.09 1.88 1d1eA14 GLU 32 HB3 -0.06 -0.03 -0.16 -0.04 1.99 1.69 1d1eA14 GLU 32 HG2 -0.11 0.05 -0.16 -0.04 2.34 2.07 1d1eA14 GLU 32 HG3 -0.03 0.05 0.04 -0.04 2.34 2.35 1d1eA14 ARG 33 H -0.03 0.52 -0.64 -0.55 8.46 7.76 1d1eA14 ARG 33 HA -0.05 0.14 0.66 -0.75 4.34 4.34 1d1eA14 ARG 33 HB2 -0.09 -0.13 -0.07 -0.04 1.90 1.57 1d1eA14 ARG 33 HB3 -0.05 0.06 -0.15 -0.04 1.80 1.62 1d1eA14 ARG 33 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.64 1d1eA14 ARG 33 HG3 -0.09 -0.01 -0.00 -0.04 1.67 1.53 1d1eA14 ARG 33 HD2 -0.07 -0.07 -0.09 -0.04 3.22 2.95 1d1eA14 ARG 33 HD3 -0.04 0.01 -0.12 -0.04 3.22 3.03 1d1eA14 GLN 34 H 0.01 0.24 -0.19 -0.55 8.47 7.99 1d1eA14 GLN 34 HA 0.02 0.05 0.52 -0.75 4.36 4.21 1d1eA14 GLN 34 HB2 0.00 0.19 0.26 -0.04 2.15 2.56 1d1eA14 GLN 34 HB3 0.01 -0.03 0.33 -0.04 2.02 2.29 1d1eA14 GLN 34 HG2 0.01 -0.03 0.08 -0.04 2.40 2.42 1d1eA14 GLN 34 HG3 0.01 -0.03 0.06 -0.04 2.39 2.39 1d1eA14 GLN 34 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1d1eA14 GLN 34 HE22 0.01 -0.04 -0.11 -0.04 7.69 7.51 1d1eA14 ARG 35 H 0.04 0.52 -0.05 -0.55 8.46 8.42 1d1eA14 ARG 35 HA 0.03 0.11 0.58 -0.75 4.34 4.31 1d1eA14 ARG 35 HB2 0.02 -0.04 0.05 -0.04 1.90 1.90 1d1eA14 ARG 35 HB3 0.04 0.02 0.07 -0.04 1.80 1.89 1d1eA14 ARG 35 HG2 0.02 0.01 0.08 -0.04 1.67 1.74 1d1eA14 ARG 35 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 1d1eA14 ARG 35 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1d1eA14 ARG 35 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1d1eA14 TYR 36 H 0.10 0.57 -1.00 -0.55 8.29 7.41 1d1eA14 TYR 36 HA -0.01 0.15 0.54 -0.75 4.56 4.49 1d1eA14 TYR 36 HB2 -0.01 0.15 -0.25 -0.04 3.06 2.91 1d1eA14 TYR 36 HB3 -0.01 0.12 0.00 -0.04 2.98 3.05 1d1eA14 TYR 36 HD2 -0.01 0.05 0.03 -0.04 7.15 7.18 1d1eA14 TYR 36 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78