============================================================================= 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 7.212 7.673 -4.675 -99.200 -91.000 TYR 4 0.840 7.152 5.780 3.725 -99.200 -91.000 TYR 13 0.840 24.774 -2.495 -2.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA19 ALA 24 H -0.05 0.20 0.01 -0.55 8.40 8.02 1d1fA19 ALA 24 HA -0.04 -0.07 0.11 -0.75 4.34 3.58 1d1fA19 ALA 24 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1d1fA19 ARG 25 H -0.02 0.15 0.11 -0.55 8.46 8.15 1d1fA19 ARG 25 HA 0.07 0.27 0.86 -0.75 4.34 4.78 1d1fA19 ARG 25 HB2 -0.02 0.04 0.08 -0.04 1.90 1.96 1d1fA19 ARG 25 HB3 -0.01 -0.04 0.15 -0.04 1.80 1.86 1d1fA19 ARG 25 HG2 0.06 0.04 0.01 -0.04 1.67 1.74 1d1fA19 ARG 25 HG3 0.12 -0.01 -0.01 -0.04 1.67 1.73 1d1fA19 ARG 25 HD2 0.04 0.03 0.07 -0.04 3.22 3.32 1d1fA19 ARG 25 HD3 0.02 0.00 -0.02 -0.04 3.22 3.19 1d1fA19 HIS 26 H 0.05 0.13 0.15 -0.55 8.41 8.20 1d1fA19 HIS 26 HA 0.05 0.13 0.43 -0.75 4.63 4.48 1d1fA19 HIS 26 HB2 0.14 0.01 0.08 -0.04 3.26 3.45 1d1fA19 HIS 26 HB3 0.07 0.07 0.16 -0.04 3.20 3.45 1d1fA19 HIS 26 HD2 0.03 -0.07 -0.13 -0.04 6.97 6.76 1d1fA19 HIS 26 HE1 0.02 0.04 0.02 -0.04 7.75 7.79 1d1fA19 TYR 27 H 0.26 0.00 -1.26 -0.55 8.29 6.74 1d1fA19 TYR 27 HA 0.04 0.18 0.71 -0.75 4.56 4.74 1d1fA19 TYR 27 HB2 0.02 -0.12 -0.14 -0.04 3.06 2.78 1d1fA19 TYR 27 HB3 0.02 0.07 -0.00 -0.04 2.98 3.03 1d1fA19 TYR 27 HD2 0.03 -0.06 -0.17 -0.04 7.15 6.91 1d1fA19 TYR 27 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 1d1fA19 LYS 28 H 0.12 0.41 -0.32 -0.55 8.42 8.08 1d1fA19 LYS 28 HA 0.06 0.11 0.45 -0.75 4.32 4.19 1d1fA19 LYS 28 HB2 0.06 0.07 0.20 -0.04 1.87 2.16 1d1fA19 LYS 28 HB3 0.04 0.01 -0.01 -0.04 1.79 1.79 1d1fA19 LYS 28 HG2 0.08 0.05 0.15 -0.04 1.46 1.69 1d1fA19 LYS 28 HG3 0.06 -0.04 0.12 -0.04 1.46 1.56 1d1fA19 LYS 28 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 1d1fA19 LYS 28 HD3 0.04 0.02 0.05 -0.04 1.68 1.74 1d1fA19 LYS 28 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1d1fA19 LYS 28 HE3 0.03 0.00 0.00 -0.04 2.99 2.99 1d1fA19 ASN 29 H 0.02 0.16 -0.10 -0.55 8.53 8.06 1d1fA19 ASN 29 HA -0.00 0.14 0.20 -0.75 4.76 4.34 1d1fA19 ASN 29 HB2 -0.02 0.01 0.06 -0.04 2.88 2.88 1d1fA19 ASN 29 HB3 -0.05 0.00 -0.04 -0.04 2.79 2.66 1d1fA19 ASN 29 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.92 1d1fA19 ASN 29 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.69 1d1fA19 LEU 30 H -0.07 0.09 -0.49 -0.55 8.37 7.35 1d1fA19 LEU 30 HA -0.07 0.03 0.28 -0.75 4.35 3.84 1d1fA19 LEU 30 HB2 -0.10 0.24 0.01 -0.04 1.64 1.75 1d1fA19 LEU 30 HB3 -0.11 0.01 -0.01 -0.04 1.64 1.49 1d1fA19 LEU 30 HG -0.25 -0.03 0.02 -0.04 1.64 1.34 1d1fA19 LEU 30 HD13 -0.94 -0.01 0.03 -0.04 0.93 -0.03 1d1fA19 LEU 30 HD23 -0.17 0.00 0.01 -0.04 0.89 0.69 1d1fA19 ILE 31 H 0.00 0.40 -0.26 -0.55 8.25 7.84 1d1fA19 ILE 31 HA 0.01 0.09 0.75 -0.75 4.18 4.27 1d1fA19 ILE 31 HB 0.03 0.09 0.11 -0.04 1.89 2.09 1d1fA19 ILE 31 HG12 0.04 -0.01 0.03 -0.04 1.49 1.51 1d1fA19 ILE 31 HG13 0.03 -0.01 0.01 -0.04 1.21 1.19 1d1fA19 ILE 31 HG23 0.02 -0.01 0.05 -0.04 0.93 0.95 1d1fA19 ILE 31 HD13 0.06 -0.00 -0.01 -0.04 0.88 0.89 1d1fA19 GLU 32 H 0.01 0.45 -0.26 -0.55 8.60 8.24 1d1fA19 GLU 32 HA 0.02 0.08 0.73 -0.75 4.29 4.38 1d1fA19 GLU 32 HB2 0.01 -0.08 -0.17 -0.04 2.09 1.81 1d1fA19 GLU 32 HB3 0.02 -0.05 0.09 -0.04 1.99 2.02 1d1fA19 GLU 32 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 1d1fA19 GLU 32 HG3 0.02 0.03 -0.17 -0.04 2.34 2.18 1d1fA19 ARG 33 H 0.01 0.05 -0.66 -0.55 8.46 7.31 1d1fA19 ARG 33 HA 0.02 0.13 0.73 -0.75 4.34 4.46 1d1fA19 ARG 33 HB2 -0.01 0.02 -0.16 -0.04 1.90 1.71 1d1fA19 ARG 33 HB3 -0.00 0.07 0.14 -0.04 1.80 1.96 1d1fA19 ARG 33 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1d1fA19 ARG 33 HG3 0.01 0.01 -0.21 -0.04 1.67 1.44 1d1fA19 ARG 33 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 1d1fA19 ARG 33 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1d1fA19 GLN 34 H 0.01 0.19 0.01 -0.55 8.47 8.14 1d1fA19 GLN 34 HA 0.02 0.05 0.31 -0.75 4.36 3.98 1d1fA19 GLN 34 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 1d1fA19 GLN 34 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 1d1fA19 GLN 34 HG2 0.01 -0.01 0.08 -0.04 2.40 2.44 1d1fA19 GLN 34 HG3 0.01 0.06 0.16 -0.04 2.39 2.58 1d1fA19 GLN 34 HE21 0.01 0.05 0.09 -0.04 6.97 7.07 1d1fA19 GLN 34 HE22 0.01 -0.03 0.06 -0.04 7.69 7.69 1d1fA19 ARG 35 H 0.03 0.09 -0.39 -0.55 8.46 7.63 1d1fA19 ARG 35 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 1d1fA19 ARG 35 HB2 0.06 0.06 -0.17 -0.04 1.90 1.80 1d1fA19 ARG 35 HB3 0.05 0.01 -0.11 -0.04 1.80 1.71 1d1fA19 ARG 35 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 1d1fA19 ARG 35 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 1d1fA19 ARG 35 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1d1fA19 ARG 35 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1d1fA19 TYR 36 H 0.11 0.51 -0.51 -0.55 8.29 7.85 1d1fA19 TYR 36 HA -0.00 0.15 0.64 -0.75 4.56 4.59 1d1fA19 TYR 36 HB2 -0.00 -0.05 -0.13 -0.04 3.06 2.84 1d1fA19 TYR 36 HB3 -0.01 0.01 0.05 -0.04 2.98 2.98 1d1fA19 TYR 36 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.09 1d1fA19 TYR 36 HE2 -0.00 -0.03 0.00 -0.04 6.85 6.78