============================================================================= 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 6.488 8.381 -3.415 -99.200 -91.000 TYR 4 0.840 7.405 5.387 4.427 -99.200 -91.000 TYR 13 0.840 24.548 -1.509 3.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA20 ALA 24 H 0.02 0.19 -0.05 -0.55 8.40 8.02 1d1fA20 ALA 24 HA 0.02 -0.02 0.17 -0.75 4.34 3.75 1d1fA20 ALA 24 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1d1fA20 ARG 25 H 0.00 0.22 0.06 -0.55 8.46 8.19 1d1fA20 ARG 25 HA -0.02 0.07 0.37 -0.75 4.34 4.00 1d1fA20 ARG 25 HB2 -0.19 0.06 0.01 -0.04 1.90 1.74 1d1fA20 ARG 25 HB3 -0.06 0.07 0.13 -0.04 1.80 1.90 1d1fA20 ARG 25 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 1d1fA20 ARG 25 HG3 -0.10 -0.11 0.01 -0.04 1.67 1.42 1d1fA20 ARG 25 HD2 -0.14 0.03 -0.00 -0.04 3.22 3.07 1d1fA20 ARG 25 HD3 -0.05 0.04 0.03 -0.04 3.22 3.20 1d1fA20 HIS 26 H 0.06 0.13 -0.20 -0.55 8.41 7.86 1d1fA20 HIS 26 HA 0.06 0.07 0.46 -0.75 4.63 4.47 1d1fA20 HIS 26 HB2 0.13 0.01 0.05 -0.04 3.26 3.41 1d1fA20 HIS 26 HB3 0.12 0.04 0.12 -0.04 3.20 3.43 1d1fA20 HIS 26 HD2 0.04 -0.01 0.00 -0.04 6.97 6.96 1d1fA20 HIS 26 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 1d1fA20 TYR 27 H 0.22 0.66 -0.47 -0.55 8.29 8.15 1d1fA20 TYR 27 HA 0.03 0.10 0.73 -0.75 4.56 4.67 1d1fA20 TYR 27 HB2 0.03 0.12 0.08 -0.04 3.06 3.25 1d1fA20 TYR 27 HB3 0.02 -0.03 0.12 -0.04 2.98 3.04 1d1fA20 TYR 27 HD2 0.04 -0.05 -0.18 -0.04 7.15 6.91 1d1fA20 TYR 27 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1d1fA20 LYS 28 H 0.07 0.47 -0.21 -0.55 8.42 8.19 1d1fA20 LYS 28 HA 0.04 0.11 0.51 -0.75 4.32 4.23 1d1fA20 LYS 28 HB2 0.02 -0.10 0.03 -0.04 1.87 1.77 1d1fA20 LYS 28 HB3 -0.00 0.13 0.23 -0.04 1.79 2.11 1d1fA20 LYS 28 HG2 0.01 0.01 -0.07 -0.04 1.46 1.37 1d1fA20 LYS 28 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1d1fA20 LYS 28 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1d1fA20 LYS 28 HD3 -0.00 0.01 -0.27 -0.04 1.68 1.37 1d1fA20 LYS 28 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.87 1d1fA20 LYS 28 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 1d1fA20 ASN 29 H 0.00 0.18 0.00 -0.55 8.53 8.17 1d1fA20 ASN 29 HA -0.00 0.10 0.28 -0.75 4.76 4.38 1d1fA20 ASN 29 HB2 -0.01 0.03 0.08 -0.04 2.88 2.95 1d1fA20 ASN 29 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 1d1fA20 ASN 29 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 1d1fA20 ASN 29 HD22 -0.00 0.04 -0.06 -0.04 7.74 7.67 1d1fA20 LEU 30 H -0.05 0.08 -0.40 -0.55 8.37 7.45 1d1fA20 LEU 30 HA -0.06 0.05 0.27 -0.75 4.35 3.85 1d1fA20 LEU 30 HB2 -0.10 0.12 -0.07 -0.04 1.64 1.54 1d1fA20 LEU 30 HB3 -0.12 0.03 -0.04 -0.04 1.64 1.48 1d1fA20 LEU 30 HG -0.55 0.03 0.05 -0.04 1.64 1.13 1d1fA20 LEU 30 HD13 -0.16 0.00 0.01 -0.04 0.93 0.74 1d1fA20 LEU 30 HD23 -0.13 -0.02 0.02 -0.04 0.89 0.72 1d1fA20 ILE 31 H 0.00 0.32 -0.19 -0.55 8.25 7.83 1d1fA20 ILE 31 HA 0.01 -0.01 0.43 -0.75 4.18 3.86 1d1fA20 ILE 31 HB 0.03 0.13 0.06 -0.04 1.89 2.07 1d1fA20 ILE 31 HG12 0.05 0.18 0.14 -0.04 1.49 1.81 1d1fA20 ILE 31 HG13 0.06 -0.02 0.07 -0.04 1.21 1.28 1d1fA20 ILE 31 HG23 0.03 -0.01 0.07 -0.04 0.93 0.97 1d1fA20 ILE 31 HD13 0.05 -0.02 0.01 -0.04 0.88 0.87 1d1fA20 GLU 32 H 0.01 0.43 -0.83 -0.55 8.60 7.66 1d1fA20 GLU 32 HA 0.02 0.07 0.65 -0.75 4.29 4.28 1d1fA20 GLU 32 HB2 0.01 0.12 0.10 -0.04 2.09 2.28 1d1fA20 GLU 32 HB3 0.02 -0.05 0.13 -0.04 1.99 2.04 1d1fA20 GLU 32 HG2 0.01 -0.06 -0.08 -0.04 2.34 2.17 1d1fA20 GLU 32 HG3 0.01 0.15 -0.10 -0.04 2.34 2.36 1d1fA20 ARG 33 H 0.02 0.38 -0.28 -0.55 8.46 8.03 1d1fA20 ARG 33 HA 0.06 0.17 0.73 -0.75 4.34 4.55 1d1fA20 ARG 33 HB2 -0.01 0.02 0.04 -0.04 1.90 1.91 1d1fA20 ARG 33 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1d1fA20 ARG 33 HG2 -0.07 -0.02 -0.08 -0.04 1.67 1.46 1d1fA20 ARG 33 HG3 -0.04 0.01 0.01 -0.04 1.67 1.60 1d1fA20 ARG 33 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1d1fA20 ARG 33 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.07 1d1fA20 GLN 34 H 0.04 0.16 0.01 -0.55 8.47 8.14 1d1fA20 GLN 34 HA 0.11 0.05 0.38 -0.75 4.36 4.15 1d1fA20 GLN 34 HB2 0.04 0.04 0.11 -0.04 2.15 2.30 1d1fA20 GLN 34 HB3 0.05 0.02 0.01 -0.04 2.02 2.05 1d1fA20 GLN 34 HG2 0.03 0.00 0.05 -0.04 2.40 2.45 1d1fA20 GLN 34 HG3 0.02 -0.00 0.08 -0.04 2.39 2.45 1d1fA20 GLN 34 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 1d1fA20 GLN 34 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1d1fA20 ARG 35 H 0.06 0.14 -0.37 -0.55 8.46 7.74 1d1fA20 ARG 35 HA -0.02 0.12 0.59 -0.75 4.34 4.28 1d1fA20 ARG 35 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 1d1fA20 ARG 35 HB3 -0.01 0.02 0.16 -0.04 1.80 1.93 1d1fA20 ARG 35 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 1d1fA20 ARG 35 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 1d1fA20 ARG 35 HD2 0.02 -0.05 -0.30 -0.04 3.22 2.86 1d1fA20 ARG 35 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1d1fA20 TYR 36 H 0.25 0.45 -0.77 -0.55 8.29 7.67 1d1fA20 TYR 36 HA -0.00 0.16 0.35 -0.75 4.56 4.31 1d1fA20 TYR 36 HB2 -0.01 -0.08 0.07 -0.04 3.06 3.01 1d1fA20 TYR 36 HB3 -0.01 0.21 0.10 -0.04 2.98 3.25 1d1fA20 TYR 36 HD2 -0.00 0.14 0.06 -0.04 7.15 7.31 1d1fA20 TYR 36 HE2 -0.00 -0.03 0.04 -0.04 6.85 6.82