============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 17 0.900 12.595 -9.065 -22.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1kA9 LYS 1 H -0.00 0.00 -0.06 -0.55 8.42 7.80 1l1kA9 LYS 1 HA -0.00 -0.10 0.24 -0.75 4.32 3.71 1l1kA9 LYS 1 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1l1kA9 LYS 1 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1l1kA9 LYS 1 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 1l1kA9 LYS 1 HG3 -0.00 0.11 -0.09 -0.04 1.46 1.43 1l1kA9 LYS 1 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1l1kA9 LYS 1 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1l1kA9 LYS 1 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1l1kA9 LYS 1 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1l1kA9 LYS 2 H -0.00 0.14 0.13 -0.55 8.42 8.13 1l1kA9 LYS 2 HA -0.00 0.22 0.89 -0.75 4.32 4.67 1l1kA9 LYS 2 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.87 1l1kA9 LYS 2 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 1l1kA9 LYS 2 HG2 -0.00 0.01 0.00 -0.04 1.46 1.44 1l1kA9 LYS 2 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.38 1l1kA9 LYS 2 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 1l1kA9 LYS 2 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1l1kA9 LYS 2 HE2 -0.00 -0.05 0.09 -0.04 2.99 2.99 1l1kA9 LYS 2 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1l1kA9 ALA 3 H -0.00 0.14 -0.03 -0.55 8.40 7.96 1l1kA9 ALA 3 HA -0.00 0.08 0.47 -0.75 4.34 4.14 1l1kA9 ALA 3 HB3 -0.00 0.06 -0.03 -0.04 1.41 1.40 1l1kA9 VAL 4 H -0.00 0.19 0.13 -0.55 8.24 8.00 1l1kA9 VAL 4 HA -0.00 0.23 0.98 -0.75 4.13 4.58 1l1kA9 VAL 4 HB -0.00 0.01 0.02 -0.04 2.12 2.11 1l1kA9 VAL 4 HG13 -0.00 -0.02 -0.00 -0.04 0.97 0.91 1l1kA9 VAL 4 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 1l1kA9 ILE 5 H -0.00 0.26 0.12 -0.55 8.25 8.08 1l1kA9 ILE 5 HA -0.00 0.13 0.73 -0.75 4.18 4.29 1l1kA9 ILE 5 HB -0.00 -0.02 -0.04 -0.04 1.89 1.79 1l1kA9 ILE 5 HG12 -0.00 0.02 -0.19 -0.04 1.49 1.28 1l1kA9 ILE 5 HG13 -0.00 0.26 -0.79 -0.04 1.21 0.64 1l1kA9 ILE 5 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.85 1l1kA9 ILE 5 HD13 -0.00 0.02 -0.25 -0.04 0.88 0.60 1l1kA9 ASN 6 H -0.00 0.27 0.11 -0.55 8.53 8.37 1l1kA9 ASN 6 HA -0.00 0.17 1.02 -0.75 4.76 5.19 1l1kA9 ASN 6 HB2 -0.00 -0.02 0.02 -0.04 2.88 2.84 1l1kA9 ASN 6 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.75 1l1kA9 ASN 6 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1l1kA9 ASN 6 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1l1kA9 GLY 7 H -0.00 0.10 0.06 -0.55 8.43 8.04 1l1kA9 GLY 7 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 1l1kA9 GLY 7 HA3 -0.00 0.23 0.83 -0.51 4.01 4.56 1l1kA9 GLU 8 H -0.00 0.13 0.07 -0.55 8.60 8.25 1l1kA9 GLU 8 HA -0.00 0.18 0.65 -0.75 4.29 4.37 1l1kA9 GLU 8 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 1l1kA9 GLU 8 HB3 -0.00 0.00 0.22 -0.04 1.99 2.17 1l1kA9 GLU 8 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1l1kA9 GLU 8 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 1l1kA9 GLN 9 H -0.00 0.51 -0.13 -0.55 8.47 8.31 1l1kA9 GLN 9 HA 0.00 0.04 0.43 -0.75 4.36 4.07 1l1kA9 GLN 9 HB2 0.00 0.16 0.10 -0.04 2.15 2.37 1l1kA9 GLN 9 HB3 -0.00 -0.05 -0.29 -0.04 2.02 1.63 1l1kA9 GLN 9 HG2 0.00 -0.08 -0.23 -0.04 2.40 2.06 1l1kA9 GLN 9 HG3 0.00 0.06 -0.05 -0.04 2.39 2.36 1l1kA9 GLN 9 HE21 -0.00 0.02 -0.07 -0.04 6.97 6.88 1l1kA9 GLN 9 HE22 -0.00 0.04 -0.06 -0.04 7.69 7.63 1l1kA9 ILE 10 H 0.00 0.19 0.01 -0.55 8.25 7.90 1l1kA9 ILE 10 HA -0.00 0.29 0.91 -0.75 4.18 4.63 1l1kA9 ILE 10 HB 0.00 -0.04 0.24 -0.04 1.89 2.06 1l1kA9 ILE 10 HG12 0.00 0.03 0.02 -0.04 1.49 1.51 1l1kA9 ILE 10 HG13 0.00 -0.07 -0.02 -0.04 1.21 1.09 1l1kA9 ILE 10 HG23 -0.00 0.05 0.02 -0.04 0.93 0.96 1l1kA9 ILE 10 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 1l1kA9 ARG 11 H -0.00 0.25 -0.44 -0.55 8.46 7.71 1l1kA9 ARG 11 HA 0.00 0.15 0.60 -0.75 4.34 4.33 1l1kA9 ARG 11 HB2 0.00 -0.04 0.01 -0.04 1.90 1.83 1l1kA9 ARG 11 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 1l1kA9 ARG 11 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 1l1kA9 ARG 11 HG3 0.00 0.01 0.11 -0.04 1.67 1.75 1l1kA9 ARG 11 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1l1kA9 ARG 11 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1l1kA9 SER 12 H 0.00 0.32 -0.87 -0.55 8.46 7.37 1l1kA9 SER 12 HA 0.00 0.06 0.46 -0.75 4.49 4.25 1l1kA9 SER 12 HB2 -0.00 0.15 -0.00 -0.04 3.95 4.05 1l1kA9 SER 12 HB3 -0.00 -0.03 -0.19 -0.04 3.93 3.66 1l1kA9 ILE 13 H 0.00 0.15 0.09 -0.55 8.25 7.94 1l1kA9 ILE 13 HA 0.00 0.06 0.35 -0.75 4.18 3.84 1l1kA9 ILE 13 HB -0.01 0.01 0.17 -0.04 1.89 2.02 1l1kA9 ILE 13 HG12 -0.00 -0.12 -0.59 -0.04 1.49 0.74 1l1kA9 ILE 13 HG13 -0.01 0.21 0.02 -0.04 1.21 1.39 1l1kA9 ILE 13 HG23 -0.00 0.01 0.04 -0.04 0.93 0.93 1l1kA9 ILE 13 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 1l1kA9 SER 14 H 0.00 0.05 -0.15 -0.55 8.46 7.81 1l1kA9 SER 14 HA 0.00 0.19 0.82 -0.75 4.49 4.75 1l1kA9 SER 14 HB2 0.00 0.22 0.01 -0.04 3.95 4.14 1l1kA9 SER 14 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.85 1l1kA9 ASP 15 H 0.01 0.16 0.13 -0.55 8.40 8.16 1l1kA9 ASP 15 HA 0.02 -0.01 0.25 -0.75 4.63 4.14 1l1kA9 ASP 15 HB2 0.01 -0.00 -0.54 -0.04 2.71 2.14 1l1kA9 ASP 15 HB3 0.02 0.24 0.11 -0.04 2.70 3.03 1l1kA9 LEU 16 H 0.02 0.07 -0.52 -0.55 8.37 7.40 1l1kA9 LEU 16 HA 0.03 0.09 0.22 -0.75 4.35 3.95 1l1kA9 LEU 16 HB2 -0.01 0.17 0.03 -0.04 1.64 1.79 1l1kA9 LEU 16 HB3 -0.01 -0.11 0.07 -0.04 1.64 1.55 1l1kA9 LEU 16 HG -0.02 0.03 -0.14 -0.04 1.64 1.47 1l1kA9 LEU 16 HD13 -0.01 0.00 0.01 -0.04 0.93 0.88 1l1kA9 LEU 16 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 1l1kA9 HIS 17 H 0.11 0.01 -0.25 -0.55 8.41 7.73 1l1kA9 HIS 17 HA 0.00 0.26 0.86 -0.75 4.63 4.99 1l1kA9 HIS 17 HB2 0.00 -0.07 0.04 -0.04 3.26 3.20 1l1kA9 HIS 17 HB3 0.00 -0.00 0.17 -0.04 3.20 3.33 1l1kA9 HIS 17 HD2 0.00 0.17 -0.07 -0.04 6.97 7.03 1l1kA9 HIS 17 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.69 1l1kA9 GLN 18 H 0.06 0.90 -0.53 -0.55 8.47 8.35 1l1kA9 GLN 18 HA 0.01 0.20 0.81 -0.75 4.36 4.63 1l1kA9 GLN 18 HB2 0.03 -0.21 -0.12 -0.04 2.15 1.81 1l1kA9 GLN 18 HB3 0.02 -0.01 -0.06 -0.04 2.02 1.93 1l1kA9 GLN 18 HG2 0.01 0.01 0.06 -0.04 2.40 2.45 1l1kA9 GLN 18 HG3 0.02 0.19 0.03 -0.04 2.39 2.60 1l1kA9 GLN 18 HE21 0.04 0.02 -0.19 -0.04 6.97 6.80 1l1kA9 GLN 18 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 1l1kA9 THR 19 H 0.01 0.23 0.13 -0.55 8.28 8.10 1l1kA9 THR 19 HA 0.01 0.07 0.68 -0.75 4.39 4.39 1l1kA9 THR 19 HB 0.00 0.11 -0.20 -0.04 4.32 4.18 1l1kA9 THR 19 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1l1kA9 LEU 20 H 0.00 0.11 0.03 -0.55 8.37 7.96 1l1kA9 LEU 20 HA 0.00 0.15 0.37 -0.75 4.35 4.12 1l1kA9 LEU 20 HB2 0.00 -0.01 0.04 -0.04 1.64 1.64 1l1kA9 LEU 20 HB3 0.00 0.03 0.08 -0.04 1.64 1.71 1l1kA9 LEU 20 HG 0.00 0.03 0.05 -0.04 1.64 1.68 1l1kA9 LEU 20 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 1l1kA9 LEU 20 HD23 0.00 0.00 0.01 -0.04 0.89 0.87