============================================================================= 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 5.812 7.584 -3.678 -99.200 -91.000 TYR 4 0.840 8.182 4.288 4.972 -99.200 -91.000 TYR 13 0.840 24.925 -0.751 1.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA10 ALA 24 H 0.05 0.19 0.07 -0.55 8.40 8.17 1d1fA10 ALA 24 HA 0.08 0.04 0.17 -0.75 4.34 3.88 1d1fA10 ALA 24 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 1d1fA10 ARG 25 H 0.00 0.23 0.08 -0.55 8.46 8.22 1d1fA10 ARG 25 HA -0.03 0.09 0.39 -0.75 4.34 4.03 1d1fA10 ARG 25 HB2 -0.29 -0.01 0.11 -0.04 1.90 1.67 1d1fA10 ARG 25 HB3 -0.16 0.06 0.05 -0.04 1.80 1.70 1d1fA10 ARG 25 HG2 -0.05 0.05 0.07 -0.04 1.67 1.70 1d1fA10 ARG 25 HG3 -0.04 -0.05 0.13 -0.04 1.67 1.67 1d1fA10 ARG 25 HD2 -0.08 0.00 0.04 -0.04 3.22 3.15 1d1fA10 ARG 25 HD3 -0.07 0.03 0.03 -0.04 3.22 3.17 1d1fA10 HIS 26 H -0.07 0.15 -0.23 -0.55 8.41 7.72 1d1fA10 HIS 26 HA 0.01 0.09 0.43 -0.75 4.63 4.40 1d1fA10 HIS 26 HB2 0.07 0.01 -0.01 -0.04 3.26 3.29 1d1fA10 HIS 26 HB3 0.03 0.05 0.06 -0.04 3.20 3.29 1d1fA10 HIS 26 HD2 0.03 0.00 0.02 -0.04 6.97 6.98 1d1fA10 HIS 26 HE1 0.01 0.04 0.00 -0.04 7.75 7.75 1d1fA10 TYR 27 H 0.18 0.28 -0.79 -0.55 8.29 7.41 1d1fA10 TYR 27 HA 0.03 0.11 0.72 -0.75 4.56 4.68 1d1fA10 TYR 27 HB2 0.05 -0.10 -0.01 -0.04 3.06 2.96 1d1fA10 TYR 27 HB3 0.02 0.05 0.10 -0.04 2.98 3.11 1d1fA10 TYR 27 HD2 0.02 -0.02 0.04 -0.04 7.15 7.15 1d1fA10 TYR 27 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1d1fA10 LYS 28 H 0.04 0.44 -0.35 -0.55 8.42 8.00 1d1fA10 LYS 28 HA 0.06 0.13 0.66 -0.75 4.32 4.42 1d1fA10 LYS 28 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 1d1fA10 LYS 28 HB3 -0.01 0.23 0.28 -0.04 1.79 2.25 1d1fA10 LYS 28 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 1d1fA10 LYS 28 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 1d1fA10 LYS 28 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 1d1fA10 LYS 28 HD3 -0.01 -0.00 -0.20 -0.04 1.68 1.42 1d1fA10 LYS 28 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1d1fA10 LYS 28 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1d1fA10 ASN 29 H -0.02 0.25 0.06 -0.55 8.53 8.28 1d1fA10 ASN 29 HA -0.02 0.08 0.36 -0.75 4.76 4.42 1d1fA10 ASN 29 HB2 -0.03 0.04 0.13 -0.04 2.88 2.98 1d1fA10 ASN 29 HB3 -0.06 0.01 0.07 -0.04 2.79 2.78 1d1fA10 ASN 29 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 1d1fA10 ASN 29 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.67 1d1fA10 LEU 30 H -0.10 0.13 -0.30 -0.55 8.37 7.55 1d1fA10 LEU 30 HA -0.08 0.05 0.28 -0.75 4.35 3.85 1d1fA10 LEU 30 HB2 -0.25 0.06 -0.08 -0.04 1.64 1.33 1d1fA10 LEU 30 HB3 -0.14 0.04 -0.06 -0.04 1.64 1.44 1d1fA10 LEU 30 HG -0.20 0.01 0.03 -0.04 1.64 1.44 1d1fA10 LEU 30 HD13 -0.23 -0.01 0.07 -0.04 0.93 0.72 1d1fA10 LEU 30 HD23 -0.86 0.01 0.01 -0.04 0.89 0.01 1d1fA10 ILE 31 H 0.02 0.22 -0.59 -0.55 8.25 7.34 1d1fA10 ILE 31 HA 0.05 0.05 0.48 -0.75 4.18 4.00 1d1fA10 ILE 31 HB 0.04 0.12 0.19 -0.04 1.89 2.20 1d1fA10 ILE 31 HG12 0.11 -0.05 0.05 -0.04 1.49 1.57 1d1fA10 ILE 31 HG13 0.13 0.14 0.14 -0.04 1.21 1.58 1d1fA10 ILE 31 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 1d1fA10 ILE 31 HD13 0.08 -0.04 0.07 -0.04 0.88 0.96 1d1fA10 GLU 32 H 0.01 0.49 -0.03 -0.55 8.60 8.53 1d1fA10 GLU 32 HA 0.02 -0.00 0.37 -0.75 4.29 3.93 1d1fA10 GLU 32 HB2 -0.00 0.11 0.17 -0.04 2.09 2.33 1d1fA10 GLU 32 HB3 0.01 -0.02 0.00 -0.04 1.99 1.95 1d1fA10 GLU 32 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1d1fA10 GLU 32 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1d1fA10 ARG 33 H 0.00 0.50 -0.56 -0.55 8.46 7.85 1d1fA10 ARG 33 HA -0.00 0.00 0.31 -0.75 4.34 3.90 1d1fA10 ARG 33 HB2 -0.03 -0.09 0.01 -0.04 1.90 1.75 1d1fA10 ARG 33 HB3 -0.00 0.28 0.09 -0.04 1.80 2.13 1d1fA10 ARG 33 HG2 0.02 0.02 -0.16 -0.04 1.67 1.50 1d1fA10 ARG 33 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 1d1fA10 ARG 33 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.07 1d1fA10 ARG 33 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.17 1d1fA10 GLN 34 H 0.03 0.51 -0.33 -0.55 8.47 8.14 1d1fA10 GLN 34 HA 0.05 0.04 0.47 -0.75 4.36 4.16 1d1fA10 GLN 34 HB2 0.03 0.17 0.13 -0.04 2.15 2.43 1d1fA10 GLN 34 HB3 0.03 -0.08 0.11 -0.04 2.02 2.04 1d1fA10 GLN 34 HG2 0.03 -0.06 0.05 -0.04 2.40 2.38 1d1fA10 GLN 34 HG3 0.03 0.17 0.16 -0.04 2.39 2.70 1d1fA10 GLN 34 HE21 0.03 -0.05 0.02 -0.04 6.97 6.94 1d1fA10 GLN 34 HE22 0.03 -0.01 0.04 -0.04 7.69 7.70 1d1fA10 ARG 35 H 0.06 0.42 -0.60 -0.55 8.46 7.79 1d1fA10 ARG 35 HA 0.04 0.07 0.60 -0.75 4.34 4.29 1d1fA10 ARG 35 HB2 0.03 -0.06 0.09 -0.04 1.90 1.92 1d1fA10 ARG 35 HB3 0.05 0.07 0.18 -0.04 1.80 2.06 1d1fA10 ARG 35 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 1d1fA10 ARG 35 HG3 0.02 -0.05 0.06 -0.04 1.67 1.65 1d1fA10 ARG 35 HD2 0.04 0.01 0.17 -0.04 3.22 3.40 1d1fA10 ARG 35 HD3 0.02 0.02 0.06 -0.04 3.22 3.27 1d1fA10 TYR 36 H 0.12 0.28 -1.19 -0.55 8.29 6.95 1d1fA10 TYR 36 HA -0.00 0.13 0.60 -0.75 4.56 4.53 1d1fA10 TYR 36 HB2 -0.00 -0.01 -0.10 -0.04 3.06 2.90 1d1fA10 TYR 36 HB3 -0.00 0.16 0.11 -0.04 2.98 3.20 1d1fA10 TYR 36 HD2 -0.00 0.03 0.03 -0.04 7.15 7.17 1d1fA10 TYR 36 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79