============================================================================= 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 9 0.900 -6.420 6.377 -4.247 -99.200 -91.000 HIS 19 0.900 -1.426 -0.646 2.010 -99.200 -91.000 HIS 22 0.900 -4.743 4.440 1.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1liqA16 GLU 1 HA 0.11 -0.10 0.20 -0.75 4.29 3.74 1liqA16 GLU 1 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 1liqA16 GLU 1 HB3 -0.02 -0.19 -0.04 -0.04 1.99 1.71 1liqA16 GLU 1 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 1liqA16 GLU 1 HG3 0.03 0.11 0.05 -0.04 2.34 2.49 1liqA16 VAL 2 H -0.05 0.10 0.07 -0.55 8.24 7.81 1liqA16 VAL 2 HA -1.05 0.11 0.36 -0.75 4.13 2.80 1liqA16 VAL 2 HB 0.00 -0.03 -0.07 -0.04 2.12 1.99 1liqA16 VAL 2 HG13 -0.03 -0.07 -0.23 -0.04 0.97 0.60 1liqA16 VAL 2 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 1liqA16 ARG 3 H -0.09 0.04 -0.26 -0.55 8.46 7.60 1liqA16 ARG 3 HA -0.06 0.08 0.36 -0.75 4.34 3.97 1liqA16 ARG 3 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 1liqA16 ARG 3 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 1liqA16 ARG 3 HG2 -0.02 0.04 -0.14 -0.04 1.67 1.51 1liqA16 ARG 3 HG3 -0.02 0.03 0.07 -0.04 1.67 1.70 1liqA16 ARG 3 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1liqA16 ARG 3 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1liqA16 ALA 4 H -0.10 0.19 -0.51 -0.55 8.40 7.44 1liqA16 ALA 4 HA -0.03 0.13 0.69 -0.75 4.34 4.38 1liqA16 ALA 4 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1liqA16 CYS 5 H -0.17 0.19 -0.48 -0.55 8.50 7.49 1liqA16 CYS 5 HA 0.01 0.09 0.53 -0.75 4.58 4.46 1liqA16 CYS 5 HB2 -0.57 0.03 0.14 -0.04 2.97 2.52 1liqA16 CYS 5 HB3 -0.12 0.09 0.08 -0.04 2.97 2.98 1liqA16 SER 6 H 0.04 0.09 0.16 -0.55 8.46 8.20 1liqA16 SER 6 HA 0.00 0.28 0.85 -0.75 4.49 4.86 1liqA16 SER 6 HB2 0.01 -0.03 0.19 -0.04 3.95 4.09 1liqA16 SER 6 HB3 0.01 0.08 0.02 -0.04 3.93 4.00 1liqA16 LEU 7 H 0.03 0.06 -0.07 -0.55 8.37 7.84 1liqA16 LEU 7 HA 0.02 0.30 0.93 -0.75 4.35 4.85 1liqA16 LEU 7 HB2 0.06 -0.09 0.12 -0.04 1.64 1.69 1liqA16 LEU 7 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 1liqA16 LEU 7 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 1liqA16 LEU 7 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1liqA16 LEU 7 HD23 -0.03 0.03 0.02 -0.04 0.89 0.88 1liqA16 PRO 8 HA 0.02 0.17 0.45 -0.51 4.44 4.57 1liqA16 PRO 8 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 1liqA16 PRO 8 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1liqA16 PRO 8 HG2 0.04 0.03 0.01 -0.04 2.03 2.06 1liqA16 PRO 8 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1liqA16 PRO 8 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 1liqA16 PRO 8 HD3 0.02 0.26 0.24 -0.04 3.65 4.13 1liqA16 HIS 9 H 0.12 0.01 -0.30 -0.55 8.41 7.70 1liqA16 HIS 9 HA 0.01 0.20 0.51 -0.75 4.63 4.60 1liqA16 HIS 9 HB2 -0.02 0.02 0.04 -0.04 3.26 3.27 1liqA16 HIS 9 HB3 -0.02 -0.08 0.03 -0.04 3.20 3.09 1liqA16 HIS 9 HD2 0.11 -0.03 -0.36 -0.04 6.97 6.65 1liqA16 HIS 9 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1liqA16 CYS 10 H 0.18 0.03 -0.12 -0.55 8.50 8.05 1liqA16 CYS 10 HA 0.25 0.06 0.30 -0.75 4.58 4.44 1liqA16 CYS 10 HB2 0.11 0.12 -0.01 -0.04 2.97 3.15 1liqA16 CYS 10 HB3 0.26 -0.07 0.05 -0.04 2.97 3.17 1liqA16 ARG 11 H 0.05 0.12 -0.65 -0.55 8.46 7.43 1liqA16 ARG 11 HA 0.00 -0.05 0.35 -0.75 4.34 3.88 1liqA16 ARG 11 HB2 0.01 0.15 0.06 -0.04 1.90 2.07 1liqA16 ARG 11 HB3 0.00 0.08 0.13 -0.04 1.80 1.97 1liqA16 ARG 11 HG2 -0.01 -0.00 -0.12 -0.04 1.67 1.50 1liqA16 ARG 11 HG3 -0.01 0.00 -0.06 -0.04 1.67 1.56 1liqA16 ARG 11 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 1liqA16 ARG 11 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1liqA16 THR 12 H 0.01 0.10 0.23 -0.55 8.28 8.07 1liqA16 THR 12 HA -0.01 0.29 0.92 -0.75 4.39 4.83 1liqA16 THR 12 HB 0.01 -0.26 0.19 -0.04 4.32 4.22 1liqA16 THR 12 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 1liqA16 MET 13 H 0.01 0.03 0.21 -0.55 8.47 8.16 1liqA16 MET 13 HA -0.00 0.31 0.86 -0.75 4.52 4.93 1liqA16 MET 13 HB2 0.00 -0.07 0.06 -0.04 2.15 2.11 1liqA16 MET 13 HB3 0.00 0.05 0.18 -0.04 2.03 2.22 1liqA16 MET 13 HG2 -0.00 0.11 -0.08 -0.04 2.63 2.62 1liqA16 MET 13 HG3 -0.00 -0.10 -0.40 -0.04 2.56 2.02 1liqA16 MET 13 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 1liqA16 LYS 14 H 0.00 0.06 0.07 -0.55 8.42 8.00 1liqA16 LYS 14 HA -0.01 0.04 0.25 -0.75 4.32 3.84 1liqA16 LYS 14 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1liqA16 LYS 14 HB3 -0.00 0.07 -0.41 -0.04 1.79 1.40 1liqA16 LYS 14 HG2 0.00 0.10 0.09 -0.04 1.46 1.61 1liqA16 LYS 14 HG3 0.00 -0.13 0.18 -0.04 1.46 1.47 1liqA16 LYS 14 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1liqA16 LYS 14 HD3 -0.00 0.10 0.08 -0.04 1.68 1.82 1liqA16 LYS 14 HE2 -0.00 -0.07 0.06 -0.04 2.99 2.94 1liqA16 LYS 14 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1liqA16 ASN 15 H 0.02 -0.02 -0.10 -0.55 8.53 7.88 1liqA16 ASN 15 HA 0.01 0.16 0.45 -0.75 4.76 4.63 1liqA16 ASN 15 HB2 0.02 -0.05 0.17 -0.04 2.88 2.97 1liqA16 ASN 15 HB3 0.02 0.12 0.09 -0.04 2.79 2.97 1liqA16 ASN 15 HD21 0.08 0.21 0.09 -0.04 7.03 7.36 1liqA16 ASN 15 HD22 0.06 -0.17 0.19 -0.04 7.74 7.78 1liqA16 VAL 16 H 0.02 0.72 0.44 -0.55 8.24 8.87 1liqA16 VAL 16 HA 0.09 -0.08 0.36 -0.75 4.13 3.75 1liqA16 VAL 16 HB 0.03 0.06 0.10 -0.04 2.12 2.26 1liqA16 VAL 16 HG13 0.09 0.02 0.03 -0.04 0.97 1.07 1liqA16 VAL 16 HG23 0.01 0.02 0.16 -0.04 0.95 1.10 1liqA16 LEU 17 H 0.02 0.08 -0.35 -0.55 8.37 7.57 1liqA16 LEU 17 HA -0.01 0.15 0.34 -0.75 4.35 4.07 1liqA16 LEU 17 HB2 0.00 -0.07 0.03 -0.04 1.64 1.56 1liqA16 LEU 17 HB3 -0.01 0.08 -0.07 -0.04 1.64 1.60 1liqA16 LEU 17 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1liqA16 LEU 17 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1liqA16 LEU 17 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1liqA16 ASN 18 H 0.01 0.31 -0.29 -0.55 8.53 8.01 1liqA16 ASN 18 HA -0.07 0.14 0.50 -0.75 4.76 4.56 1liqA16 ASN 18 HB2 0.02 -0.06 0.13 -0.04 2.88 2.93 1liqA16 ASN 18 HB3 0.05 0.02 0.02 -0.04 2.79 2.85 1liqA16 ASN 18 HD21 0.04 -0.04 0.02 -0.04 7.03 7.00 1liqA16 ASN 18 HD22 0.06 0.02 -0.01 -0.04 7.74 7.77 1liqA16 HIS 19 H 0.06 0.27 -0.10 -0.55 8.41 8.09 1liqA16 HIS 19 HA -0.26 0.06 0.51 -0.75 4.63 4.19 1liqA16 HIS 19 HB2 0.09 -0.03 0.06 -0.04 3.26 3.34 1liqA16 HIS 19 HB3 0.00 -0.05 0.09 -0.04 3.20 3.20 1liqA16 HIS 19 HD2 0.21 -0.08 0.05 -0.04 6.97 7.10 1liqA16 HIS 19 HE1 0.03 0.28 -0.28 -0.04 7.75 7.74 1liqA16 MET 20 H -0.08 0.40 -0.41 -0.55 8.47 7.83 1liqA16 MET 20 HA -0.20 0.15 0.56 -0.75 4.52 4.27 1liqA16 MET 20 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 1liqA16 MET 20 HB3 -0.05 -0.02 0.14 -0.04 2.03 2.06 1liqA16 MET 20 HG2 0.06 -0.06 -0.13 -0.04 2.63 2.46 1liqA16 MET 20 HG3 0.02 -0.08 -0.07 -0.04 2.56 2.39 1liqA16 MET 20 HE3 0.01 0.05 -0.03 -0.04 2.10 2.09 1liqA16 THR 21 H -0.38 0.10 -0.76 -0.55 8.28 6.69 1liqA16 THR 21 HA -0.10 0.21 0.90 -0.75 4.39 4.64 1liqA16 THR 21 HB -0.18 0.11 0.07 -0.04 4.32 4.28 1liqA16 THR 21 HG23 -0.07 -0.03 -0.04 -0.04 1.22 1.03 1liqA16 HIS 22 H -0.34 -0.06 -0.04 -0.55 8.41 7.43 1liqA16 HIS 22 HA -0.06 0.17 0.75 -0.75 4.63 4.74 1liqA16 HIS 22 HB2 -0.07 -0.04 0.05 -0.04 3.26 3.17 1liqA16 HIS 22 HB3 -0.06 0.06 -0.11 -0.04 3.20 3.05 1liqA16 HIS 22 HD2 -0.14 0.11 -0.03 -0.04 6.97 6.87 1liqA16 HIS 22 HE1 0.07 -0.06 -0.14 -0.04 7.75 7.57 1liqA16 CYS 23 H -0.09 0.09 0.19 -0.55 8.50 8.14 1liqA16 CYS 23 HA 0.01 0.15 0.85 -0.75 4.58 4.83 1liqA16 CYS 23 HB2 -0.63 0.26 0.23 -0.04 2.97 2.79 1liqA16 CYS 23 HB3 -0.29 0.08 0.13 -0.04 2.97 2.85 1liqA16 GLN 24 H -0.01 0.21 0.17 -0.55 8.47 8.29 1liqA16 GLN 24 HA -0.04 0.16 0.49 -0.75 4.36 4.22 1liqA16 GLN 24 HB2 -0.00 -0.17 0.11 -0.04 2.15 2.04 1liqA16 GLN 24 HB3 -0.02 0.15 -0.23 -0.04 2.02 1.88 1liqA16 GLN 24 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.24 1liqA16 GLN 24 HG3 0.01 0.03 -0.24 -0.04 2.39 2.15 1liqA16 GLN 24 HE21 -0.00 0.05 -0.11 -0.04 6.97 6.87 1liqA16 GLN 24 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 1liqA16 ALA 25 H 0.01 0.05 0.06 -0.55 8.40 7.98 1liqA16 ALA 25 HA 0.02 -0.08 0.37 -0.75 4.34 3.91 1liqA16 ALA 25 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1liqA16 GLY 26 H 0.02 -0.12 0.10 -0.55 8.43 7.89 1liqA16 GLY 26 HA2 0.03 0.01 0.26 -0.51 4.01 3.79 1liqA16 GLY 26 HA3 0.05 0.30 0.57 -0.51 4.01 4.42 1liqA16 LYS 27 H 0.01 -0.03 0.09 -0.55 8.42 7.94 1liqA16 LYS 27 HA 0.01 0.04 0.21 -0.75 4.32 3.83 1liqA16 LYS 27 HB2 0.01 -0.04 -0.32 -0.04 1.87 1.48 1liqA16 LYS 27 HB3 0.01 0.16 0.15 -0.04 1.79 2.07 1liqA16 LYS 27 HG2 0.00 0.02 0.04 -0.04 1.46 1.49 1liqA16 LYS 27 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 1liqA16 LYS 27 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1liqA16 LYS 27 HD3 0.00 0.00 -0.00 -0.04 1.68 1.65 1liqA16 LYS 27 HE2 0.00 0.00 -0.00 -0.04 2.99 2.96 1liqA16 LYS 27 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91