============================================================================= 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 6.323 8.070 -4.604 -99.200 -91.000 TYR 4 0.840 8.045 4.435 4.656 -99.200 -91.000 TYR 13 0.840 21.491 -1.867 -3.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA15 ALA 24 H -0.03 0.18 0.06 -0.55 8.40 8.05 1d1fA15 ALA 24 HA 0.02 0.03 0.14 -0.75 4.34 3.78 1d1fA15 ALA 24 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1d1fA15 ARG 25 H -0.02 0.20 0.07 -0.55 8.46 8.16 1d1fA15 ARG 25 HA 0.06 0.08 0.38 -0.75 4.34 4.11 1d1fA15 ARG 25 HB2 -0.04 0.03 0.16 -0.04 1.90 2.01 1d1fA15 ARG 25 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 1d1fA15 ARG 25 HG2 0.09 -0.01 0.05 -0.04 1.67 1.76 1d1fA15 ARG 25 HG3 0.03 0.02 0.08 -0.04 1.67 1.76 1d1fA15 ARG 25 HD2 0.04 0.03 0.02 -0.04 3.22 3.26 1d1fA15 ARG 25 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1d1fA15 HIS 26 H 0.01 0.12 -0.33 -0.55 8.41 7.66 1d1fA15 HIS 26 HA 0.03 0.07 0.43 -0.75 4.63 4.40 1d1fA15 HIS 26 HB2 0.06 0.03 0.03 -0.04 3.26 3.33 1d1fA15 HIS 26 HB3 0.03 0.04 0.18 -0.04 3.20 3.40 1d1fA15 HIS 26 HD2 0.02 -0.06 -0.22 -0.04 6.97 6.67 1d1fA15 HIS 26 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1d1fA15 TYR 27 H 0.19 0.48 -0.82 -0.55 8.29 7.58 1d1fA15 TYR 27 HA 0.04 0.12 0.75 -0.75 4.56 4.71 1d1fA15 TYR 27 HB2 0.03 -0.06 -0.12 -0.04 3.06 2.87 1d1fA15 TYR 27 HB3 0.02 0.03 0.01 -0.04 2.98 3.01 1d1fA15 TYR 27 HD2 0.02 0.00 0.03 -0.04 7.15 7.16 1d1fA15 TYR 27 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 1d1fA15 LYS 28 H 0.11 0.32 0.14 -0.55 8.42 8.44 1d1fA15 LYS 28 HA 0.09 0.11 0.49 -0.75 4.32 4.25 1d1fA15 LYS 28 HB2 0.07 0.03 0.17 -0.04 1.87 2.09 1d1fA15 LYS 28 HB3 0.06 0.01 0.24 -0.04 1.79 2.06 1d1fA15 LYS 28 HG2 0.04 -0.01 -0.06 -0.04 1.46 1.39 1d1fA15 LYS 28 HG3 0.04 0.01 0.00 -0.04 1.46 1.47 1d1fA15 LYS 28 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1d1fA15 LYS 28 HD3 0.03 -0.01 -0.27 -0.04 1.68 1.39 1d1fA15 LYS 28 HE2 0.01 0.00 -0.06 -0.04 2.99 2.91 1d1fA15 LYS 28 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 1d1fA15 ASN 29 H 0.02 0.13 -0.01 -0.55 8.53 8.13 1d1fA15 ASN 29 HA 0.02 0.09 0.31 -0.75 4.76 4.42 1d1fA15 ASN 29 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 1d1fA15 ASN 29 HB3 -0.04 0.07 -0.10 -0.04 2.79 2.67 1d1fA15 ASN 29 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 1d1fA15 ASN 29 HD22 0.02 0.04 0.00 -0.04 7.74 7.76 1d1fA15 LEU 30 H -0.09 0.08 -0.49 -0.55 8.37 7.32 1d1fA15 LEU 30 HA -0.07 0.03 0.31 -0.75 4.35 3.87 1d1fA15 LEU 30 HB2 -0.25 0.24 -0.02 -0.04 1.64 1.57 1d1fA15 LEU 30 HB3 -0.16 -0.01 0.00 -0.04 1.64 1.44 1d1fA15 LEU 30 HG -0.30 -0.06 -0.01 -0.04 1.64 1.23 1d1fA15 LEU 30 HD13 -1.08 0.01 0.04 -0.04 0.93 -0.14 1d1fA15 LEU 30 HD23 -0.14 0.00 0.01 -0.04 0.89 0.72 1d1fA15 ILE 31 H 0.02 0.68 -0.36 -0.55 8.25 8.04 1d1fA15 ILE 31 HA 0.04 0.06 0.69 -0.75 4.18 4.21 1d1fA15 ILE 31 HB 0.05 0.16 0.11 -0.04 1.89 2.16 1d1fA15 ILE 31 HG12 0.10 -0.04 -0.01 -0.04 1.49 1.50 1d1fA15 ILE 31 HG13 0.11 0.13 0.07 -0.04 1.21 1.49 1d1fA15 ILE 31 HG23 0.04 -0.02 0.11 -0.04 0.93 1.02 1d1fA15 ILE 31 HD13 0.09 -0.02 0.03 -0.04 0.88 0.94 1d1fA15 GLU 32 H 0.03 0.59 -0.33 -0.55 8.60 8.34 1d1fA15 GLU 32 HA 0.06 0.10 0.78 -0.75 4.29 4.48 1d1fA15 GLU 32 HB2 0.06 0.14 0.13 -0.04 2.09 2.38 1d1fA15 GLU 32 HB3 0.07 -0.04 0.16 -0.04 1.99 2.15 1d1fA15 GLU 32 HG2 0.01 0.00 -0.08 -0.04 2.34 2.23 1d1fA15 GLU 32 HG3 0.03 -0.02 -0.35 -0.04 2.34 1.96 1d1fA15 ARG 33 H 0.04 0.11 -0.31 -0.55 8.46 7.75 1d1fA15 ARG 33 HA 0.03 0.44 0.77 -0.75 4.34 4.82 1d1fA15 ARG 33 HB2 -0.01 -0.00 0.00 -0.04 1.90 1.85 1d1fA15 ARG 33 HB3 0.00 0.09 0.16 -0.04 1.80 2.00 1d1fA15 ARG 33 HG2 -0.02 0.00 -0.27 -0.04 1.67 1.35 1d1fA15 ARG 33 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.62 1d1fA15 ARG 33 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.11 1d1fA15 ARG 33 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 1d1fA15 GLN 34 H 0.03 0.09 0.03 -0.55 8.47 8.07 1d1fA15 GLN 34 HA 0.01 0.06 0.33 -0.75 4.36 4.01 1d1fA15 GLN 34 HB2 0.03 -0.02 0.08 -0.04 2.15 2.20 1d1fA15 GLN 34 HB3 0.02 0.04 0.01 -0.04 2.02 2.06 1d1fA15 GLN 34 HG2 0.03 0.02 0.07 -0.04 2.40 2.48 1d1fA15 GLN 34 HG3 0.02 0.01 0.08 -0.04 2.39 2.46 1d1fA15 GLN 34 HE21 0.02 -0.05 0.08 -0.04 6.97 6.98 1d1fA15 GLN 34 HE22 0.02 0.48 0.24 -0.04 7.69 8.39 1d1fA15 ARG 35 H 0.05 0.10 -0.20 -0.55 8.46 7.86 1d1fA15 ARG 35 HA 0.04 0.16 0.69 -0.75 4.34 4.47 1d1fA15 ARG 35 HB2 0.04 0.01 0.11 -0.04 1.90 2.02 1d1fA15 ARG 35 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 1d1fA15 ARG 35 HG2 0.05 -0.03 -0.05 -0.04 1.67 1.60 1d1fA15 ARG 35 HG3 0.07 0.06 -0.31 -0.04 1.67 1.46 1d1fA15 ARG 35 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 1d1fA15 ARG 35 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1d1fA15 TYR 36 H 0.11 0.15 -0.77 -0.55 8.29 7.23 1d1fA15 TYR 36 HA -0.00 0.15 0.57 -0.75 4.56 4.53 1d1fA15 TYR 36 HB2 -0.00 -0.04 -0.22 -0.04 3.06 2.75 1d1fA15 TYR 36 HB3 -0.00 0.27 -0.03 -0.04 2.98 3.18 1d1fA15 TYR 36 HD2 -0.01 0.14 0.08 -0.04 7.15 7.33 1d1fA15 TYR 36 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78