============================================================================= 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 3 0.900 6.477 7.815 -3.619 -99.200 -91.000 TYR 4 0.840 7.319 5.209 4.262 -99.200 -91.000 TYR 13 0.840 17.951 -5.502 -1.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA7 ALA 24 H 0.03 0.18 0.01 -0.55 8.40 8.07 1d1fA7 ALA 24 HA 0.09 -0.01 0.13 -0.75 4.34 3.79 1d1fA7 ALA 24 HB3 0.12 0.01 0.05 -0.04 1.41 1.55 1d1fA7 ARG 25 H -0.01 0.23 0.07 -0.55 8.46 8.20 1d1fA7 ARG 25 HA -0.08 0.07 0.38 -0.75 4.34 3.97 1d1fA7 ARG 25 HB2 -0.13 0.08 0.16 -0.04 1.90 1.96 1d1fA7 ARG 25 HB3 -0.29 -0.06 0.14 -0.04 1.80 1.55 1d1fA7 ARG 25 HG2 -0.61 0.02 -0.25 -0.04 1.67 0.79 1d1fA7 ARG 25 HG3 -0.21 0.02 -0.00 -0.04 1.67 1.44 1d1fA7 ARG 25 HD2 -0.53 -0.01 0.02 -0.04 3.22 2.66 1d1fA7 ARG 25 HD3 -0.28 0.03 -0.01 -0.04 3.22 2.92 1d1fA7 HIS 26 H -0.28 0.12 -0.08 -0.55 8.41 7.62 1d1fA7 HIS 26 HA -0.06 0.04 0.37 -0.75 4.63 4.22 1d1fA7 HIS 26 HB2 -0.11 0.03 0.01 -0.04 3.26 3.15 1d1fA7 HIS 26 HB3 -0.16 0.04 0.15 -0.04 3.20 3.19 1d1fA7 HIS 26 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 1d1fA7 HIS 26 HE1 -0.03 0.04 0.01 -0.04 7.75 7.72 1d1fA7 TYR 27 H 0.10 0.57 -0.70 -0.55 8.29 7.71 1d1fA7 TYR 27 HA 0.03 0.15 0.89 -0.75 4.56 4.88 1d1fA7 TYR 27 HB2 0.02 0.24 0.07 -0.04 3.06 3.35 1d1fA7 TYR 27 HB3 0.01 -0.04 0.06 -0.04 2.98 2.98 1d1fA7 TYR 27 HD2 0.03 -0.04 -0.00 -0.04 7.15 7.10 1d1fA7 TYR 27 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1d1fA7 LYS 28 H 0.04 0.58 0.17 -0.55 8.42 8.66 1d1fA7 LYS 28 HA 0.04 0.06 0.43 -0.75 4.32 4.10 1d1fA7 LYS 28 HB2 -0.01 0.06 0.17 -0.04 1.87 2.06 1d1fA7 LYS 28 HB3 -0.02 -0.06 0.16 -0.04 1.79 1.83 1d1fA7 LYS 28 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1d1fA7 LYS 28 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1d1fA7 LYS 28 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1d1fA7 LYS 28 HD3 -0.05 -0.01 -0.12 -0.04 1.68 1.45 1d1fA7 LYS 28 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1d1fA7 LYS 28 HE3 -0.07 0.02 -0.04 -0.04 2.99 2.85 1d1fA7 ASN 29 H -0.01 0.17 -0.07 -0.55 8.53 8.07 1d1fA7 ASN 29 HA -0.04 0.07 0.27 -0.75 4.76 4.31 1d1fA7 ASN 29 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.82 1d1fA7 ASN 29 HB3 -0.01 0.07 -0.09 -0.04 2.79 2.71 1d1fA7 ASN 29 HD21 -0.03 0.04 -0.02 -0.04 7.03 6.99 1d1fA7 ASN 29 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 1d1fA7 LEU 30 H 0.04 0.10 -0.55 -0.55 8.37 7.42 1d1fA7 LEU 30 HA 0.05 0.05 0.37 -0.75 4.35 4.06 1d1fA7 LEU 30 HB2 0.17 0.20 0.12 -0.04 1.64 2.09 1d1fA7 LEU 30 HB3 0.11 0.00 -0.01 -0.04 1.64 1.70 1d1fA7 LEU 30 HG 0.16 0.02 0.05 -0.04 1.64 1.82 1d1fA7 LEU 30 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 1d1fA7 LEU 30 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1d1fA7 ILE 31 H 0.07 0.48 -0.02 -0.55 8.25 8.22 1d1fA7 ILE 31 HA 0.07 0.02 0.47 -0.75 4.18 3.99 1d1fA7 ILE 31 HB 0.05 0.08 0.16 -0.04 1.89 2.14 1d1fA7 ILE 31 HG12 0.08 0.29 0.21 -0.04 1.49 2.03 1d1fA7 ILE 31 HG13 0.05 -0.07 0.05 -0.04 1.21 1.20 1d1fA7 ILE 31 HG23 0.07 -0.02 0.01 -0.04 0.93 0.95 1d1fA7 ILE 31 HD13 0.04 -0.03 0.02 -0.04 0.88 0.88 1d1fA7 GLU 32 H 0.03 0.50 -0.38 -0.55 8.60 8.20 1d1fA7 GLU 32 HA 0.19 0.04 0.59 -0.75 4.29 4.35 1d1fA7 GLU 32 HB2 -0.12 0.01 -0.01 -0.04 2.09 1.93 1d1fA7 GLU 32 HB3 -0.36 -0.02 0.11 -0.04 1.99 1.68 1d1fA7 GLU 32 HG2 -0.88 -0.00 -0.00 -0.04 2.34 1.41 1d1fA7 GLU 32 HG3 -0.06 -0.03 -0.12 -0.04 2.34 2.09 1d1fA7 ARG 33 H 0.06 0.35 -0.65 -0.55 8.46 7.67 1d1fA7 ARG 33 HA 0.05 0.13 0.81 -0.75 4.34 4.57 1d1fA7 ARG 33 HB2 0.02 -0.01 -0.03 -0.04 1.90 1.85 1d1fA7 ARG 33 HB3 0.04 0.08 0.17 -0.04 1.80 2.06 1d1fA7 ARG 33 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.56 1d1fA7 ARG 33 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 1d1fA7 ARG 33 HD2 0.02 0.06 0.07 -0.04 3.22 3.33 1d1fA7 ARG 33 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 1d1fA7 GLN 34 H 0.08 0.26 0.04 -0.55 8.47 8.31 1d1fA7 GLN 34 HA 0.05 0.15 0.67 -0.75 4.36 4.47 1d1fA7 GLN 34 HB2 0.05 0.03 0.14 -0.04 2.15 2.32 1d1fA7 GLN 34 HB3 0.05 0.01 0.02 -0.04 2.02 2.05 1d1fA7 GLN 34 HG2 0.03 -0.01 0.03 -0.04 2.40 2.42 1d1fA7 GLN 34 HG3 0.03 -0.04 0.02 -0.04 2.39 2.35 1d1fA7 GLN 34 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1d1fA7 GLN 34 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1d1fA7 ARG 35 H 0.16 0.17 -0.05 -0.55 8.46 8.18 1d1fA7 ARG 35 HA -0.02 0.15 0.72 -0.75 4.34 4.43 1d1fA7 ARG 35 HB2 0.03 -0.02 0.08 -0.04 1.90 1.95 1d1fA7 ARG 35 HB3 0.19 0.04 0.11 -0.04 1.80 2.10 1d1fA7 ARG 35 HG2 -0.16 -0.04 -0.02 -0.04 1.67 1.40 1d1fA7 ARG 35 HG3 -0.62 -0.01 -0.16 -0.04 1.67 0.84 1d1fA7 ARG 35 HD2 -0.07 -0.00 0.04 -0.04 3.22 3.15 1d1fA7 ARG 35 HD3 -0.14 -0.04 0.02 -0.04 3.22 3.02 1d1fA7 TYR 36 H 0.35 0.07 -0.41 -0.55 8.29 7.75 1d1fA7 TYR 36 HA 0.00 0.21 0.63 -0.75 4.56 4.65 1d1fA7 TYR 36 HB2 0.01 0.23 0.09 -0.04 3.06 3.34 1d1fA7 TYR 36 HB3 0.00 -0.03 0.05 -0.04 2.98 2.96 1d1fA7 TYR 36 HD2 0.01 -0.05 -0.02 -0.04 7.15 7.04 1d1fA7 TYR 36 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76