============================================================================= 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 5.790 6.667 -5.009 -99.200 -91.000 TYR 4 0.840 6.121 6.443 2.981 -99.200 -91.000 TYR 13 0.840 24.921 -1.388 0.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA6 ALA 24 H 0.02 0.18 0.06 -0.55 8.40 8.12 1d1fA6 ALA 24 HA 0.02 0.04 0.17 -0.75 4.34 3.82 1d1fA6 ALA 24 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 1d1fA6 ARG 25 H 0.05 0.21 0.08 -0.55 8.46 8.25 1d1fA6 ARG 25 HA -0.00 0.08 0.39 -0.75 4.34 4.06 1d1fA6 ARG 25 HB2 -0.10 -0.01 0.12 -0.04 1.90 1.87 1d1fA6 ARG 25 HB3 -0.13 0.05 0.05 -0.04 1.80 1.73 1d1fA6 ARG 25 HG2 -0.02 0.04 0.07 -0.04 1.67 1.72 1d1fA6 ARG 25 HG3 0.01 -0.04 0.12 -0.04 1.67 1.71 1d1fA6 ARG 25 HD2 -0.01 0.00 0.04 -0.04 3.22 3.22 1d1fA6 ARG 25 HD3 -0.04 0.03 0.03 -0.04 3.22 3.20 1d1fA6 HIS 26 H 0.16 0.14 -0.28 -0.55 8.41 7.89 1d1fA6 HIS 26 HA 0.05 0.08 0.40 -0.75 4.63 4.40 1d1fA6 HIS 26 HB2 0.19 0.02 -0.02 -0.04 3.26 3.41 1d1fA6 HIS 26 HB3 0.10 0.05 0.11 -0.04 3.20 3.42 1d1fA6 HIS 26 HD2 0.03 0.03 0.03 -0.04 6.97 7.01 1d1fA6 HIS 26 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 1d1fA6 TYR 27 H 0.24 0.53 -0.81 -0.55 8.29 7.69 1d1fA6 TYR 27 HA 0.03 0.12 0.73 -0.75 4.56 4.68 1d1fA6 TYR 27 HB2 0.03 0.09 0.05 -0.04 3.06 3.20 1d1fA6 TYR 27 HB3 0.02 -0.02 0.16 -0.04 2.98 3.10 1d1fA6 TYR 27 HD2 0.04 -0.08 -0.23 -0.04 7.15 6.84 1d1fA6 TYR 27 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1d1fA6 LYS 28 H 0.06 0.46 -0.04 -0.55 8.42 8.35 1d1fA6 LYS 28 HA 0.05 0.12 0.60 -0.75 4.32 4.34 1d1fA6 LYS 28 HB2 0.02 -0.03 0.14 -0.04 1.87 1.95 1d1fA6 LYS 28 HB3 -0.00 0.08 0.24 -0.04 1.79 2.07 1d1fA6 LYS 28 HG2 0.01 -0.05 -0.21 -0.04 1.46 1.16 1d1fA6 LYS 28 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1d1fA6 LYS 28 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 1d1fA6 LYS 28 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1d1fA6 LYS 28 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1d1fA6 LYS 28 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1d1fA6 ASN 29 H -0.01 0.21 0.03 -0.55 8.53 8.22 1d1fA6 ASN 29 HA -0.01 0.06 0.33 -0.75 4.76 4.38 1d1fA6 ASN 29 HB2 -0.03 0.05 0.09 -0.04 2.88 2.95 1d1fA6 ASN 29 HB3 -0.05 -0.02 0.03 -0.04 2.79 2.71 1d1fA6 ASN 29 HD21 -0.06 -0.01 -0.12 -0.04 7.03 6.80 1d1fA6 ASN 29 HD22 -0.05 0.03 -0.12 -0.04 7.74 7.57 1d1fA6 LEU 30 H -0.04 0.10 -0.39 -0.55 8.37 7.50 1d1fA6 LEU 30 HA -0.03 0.04 0.32 -0.75 4.35 3.92 1d1fA6 LEU 30 HB2 0.00 0.11 -0.02 -0.04 1.64 1.69 1d1fA6 LEU 30 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 1d1fA6 LEU 30 HG -0.11 -0.08 -0.02 -0.04 1.64 1.39 1d1fA6 LEU 30 HD13 -0.12 0.02 0.02 -0.04 0.93 0.82 1d1fA6 LEU 30 HD23 -0.07 0.01 0.01 -0.04 0.89 0.79 1d1fA6 ILE 31 H 0.01 0.40 -0.25 -0.55 8.25 7.86 1d1fA6 ILE 31 HA 0.01 0.10 0.64 -0.75 4.18 4.18 1d1fA6 ILE 31 HB 0.02 0.06 0.14 -0.04 1.89 2.07 1d1fA6 ILE 31 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 1d1fA6 ILE 31 HG13 0.04 0.01 0.06 -0.04 1.21 1.28 1d1fA6 ILE 31 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 1d1fA6 ILE 31 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 1d1fA6 GLU 32 H 0.01 0.62 -0.02 -0.55 8.60 8.67 1d1fA6 GLU 32 HA 0.02 0.01 0.33 -0.75 4.29 3.90 1d1fA6 GLU 32 HB2 0.00 -0.07 -0.10 -0.04 2.09 1.88 1d1fA6 GLU 32 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 1d1fA6 GLU 32 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 1d1fA6 GLU 32 HG3 0.02 0.03 0.00 -0.04 2.34 2.36 1d1fA6 ARG 33 H 0.00 0.60 -0.42 -0.55 8.46 8.09 1d1fA6 ARG 33 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 1d1fA6 ARG 33 HB2 -0.03 0.05 0.01 -0.04 1.90 1.89 1d1fA6 ARG 33 HB3 -0.01 0.22 0.00 -0.04 1.80 1.97 1d1fA6 ARG 33 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.54 1d1fA6 ARG 33 HG3 -0.04 -0.01 -0.07 -0.04 1.67 1.51 1d1fA6 ARG 33 HD2 -0.12 -0.01 0.02 -0.04 3.22 3.06 1d1fA6 ARG 33 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.05 1d1fA6 GLN 34 H 0.02 0.49 -0.42 -0.55 8.47 8.01 1d1fA6 GLN 34 HA 0.04 -0.00 0.43 -0.75 4.36 4.07 1d1fA6 GLN 34 HB2 0.02 0.12 0.09 -0.04 2.15 2.34 1d1fA6 GLN 34 HB3 0.02 -0.08 0.12 -0.04 2.02 2.04 1d1fA6 GLN 34 HG2 0.01 -0.06 0.08 -0.04 2.40 2.40 1d1fA6 GLN 34 HG3 0.01 0.11 0.23 -0.04 2.39 2.70 1d1fA6 GLN 34 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 1d1fA6 GLN 34 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 1d1fA6 ARG 35 H 0.05 0.59 -0.41 -0.55 8.46 8.14 1d1fA6 ARG 35 HA 0.04 0.11 0.61 -0.75 4.34 4.34 1d1fA6 ARG 35 HB2 0.03 -0.08 0.06 -0.04 1.90 1.87 1d1fA6 ARG 35 HB3 0.05 0.15 0.16 -0.04 1.80 2.12 1d1fA6 ARG 35 HG2 0.03 -0.04 0.16 -0.04 1.67 1.78 1d1fA6 ARG 35 HG3 0.01 0.01 0.13 -0.04 1.67 1.78 1d1fA6 ARG 35 HD2 0.02 -0.02 0.04 -0.04 3.22 3.21 1d1fA6 ARG 35 HD3 0.01 -0.04 0.04 -0.04 3.22 3.18 1d1fA6 TYR 36 H 0.15 0.25 -0.76 -0.55 8.29 7.37 1d1fA6 TYR 36 HA -0.00 0.17 0.61 -0.75 4.56 4.59 1d1fA6 TYR 36 HB2 -0.00 0.21 0.05 -0.04 3.06 3.27 1d1fA6 TYR 36 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.99 1d1fA6 TYR 36 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.10 1d1fA6 TYR 36 HE2 -0.00 -0.03 -0.00 -0.04 6.85 6.78