============================================================================= 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 -6.094 6.259 -4.287 -99.200 -91.000 HIS 19 0.900 -1.310 -0.603 2.197 -99.200 -91.000 HIS 22 0.900 -4.614 4.471 1.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1liqA15 GLU 1 HA 0.11 -0.15 0.23 -0.75 4.29 3.73 1liqA15 GLU 1 HB2 0.03 0.20 0.07 -0.04 2.09 2.35 1liqA15 GLU 1 HB3 -0.01 -0.16 -0.05 -0.04 1.99 1.73 1liqA15 GLU 1 HG2 0.02 -0.09 0.04 -0.04 2.34 2.28 1liqA15 GLU 1 HG3 0.04 0.02 -0.04 -0.04 2.34 2.32 1liqA15 VAL 2 H -0.05 0.07 0.13 -0.55 8.24 7.84 1liqA15 VAL 2 HA -1.00 0.11 0.42 -0.75 4.13 2.91 1liqA15 VAL 2 HB -0.06 -0.07 -0.05 -0.04 2.12 1.91 1liqA15 VAL 2 HG13 -0.04 0.00 -0.02 -0.04 0.97 0.87 1liqA15 VAL 2 HG23 -0.06 -0.02 -0.12 -0.04 0.95 0.71 1liqA15 ARG 3 H -0.08 0.04 -0.09 -0.55 8.46 7.77 1liqA15 ARG 3 HA -0.05 0.09 0.34 -0.75 4.34 3.96 1liqA15 ARG 3 HB2 -0.03 -0.08 0.10 -0.04 1.90 1.85 1liqA15 ARG 3 HB3 -0.03 0.07 -0.08 -0.04 1.80 1.72 1liqA15 ARG 3 HG2 -0.02 0.00 0.01 -0.04 1.67 1.63 1liqA15 ARG 3 HG3 -0.02 0.06 0.10 -0.04 1.67 1.77 1liqA15 ARG 3 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.15 1liqA15 ARG 3 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.17 1liqA15 ALA 4 H -0.10 0.12 -0.80 -0.55 8.40 7.07 1liqA15 ALA 4 HA -0.02 0.14 0.75 -0.75 4.34 4.46 1liqA15 ALA 4 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1liqA15 CYS 5 H -0.16 0.37 -0.24 -0.55 8.50 7.91 1liqA15 CYS 5 HA 0.03 0.10 0.53 -0.75 4.58 4.48 1liqA15 CYS 5 HB2 -0.54 0.04 0.17 -0.04 2.97 2.60 1liqA15 CYS 5 HB3 -0.11 0.05 0.06 -0.04 2.97 2.92 1liqA15 SER 6 H 0.04 0.09 0.15 -0.55 8.46 8.19 1liqA15 SER 6 HA 0.00 0.28 0.83 -0.75 4.49 4.85 1liqA15 SER 6 HB2 0.01 0.10 -0.02 -0.04 3.95 3.99 1liqA15 SER 6 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 1liqA15 LEU 7 H 0.03 0.07 -0.06 -0.55 8.37 7.86 1liqA15 LEU 7 HA 0.03 0.30 0.91 -0.75 4.35 4.84 1liqA15 LEU 7 HB2 0.07 -0.08 0.10 -0.04 1.64 1.69 1liqA15 LEU 7 HB3 0.04 -0.08 0.10 -0.04 1.64 1.66 1liqA15 LEU 7 HG 0.03 -0.00 -0.18 -0.04 1.64 1.44 1liqA15 LEU 7 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1liqA15 LEU 7 HD23 -0.02 0.03 0.02 -0.04 0.89 0.87 1liqA15 PRO 8 HA 0.02 0.18 0.41 -0.51 4.44 4.54 1liqA15 PRO 8 HB2 0.01 0.05 0.00 -0.04 2.28 2.31 1liqA15 PRO 8 HB3 0.01 0.08 0.06 -0.04 2.02 2.14 1liqA15 PRO 8 HG2 0.05 0.02 0.01 -0.04 2.03 2.07 1liqA15 PRO 8 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 1liqA15 PRO 8 HD2 0.04 0.04 0.23 -0.04 3.68 3.95 1liqA15 PRO 8 HD3 0.02 0.27 0.23 -0.04 3.65 4.13 1liqA15 HIS 9 H 0.13 0.08 -0.23 -0.55 8.41 7.84 1liqA15 HIS 9 HA 0.02 0.18 0.48 -0.75 4.63 4.55 1liqA15 HIS 9 HB2 -0.01 0.04 0.07 -0.04 3.26 3.32 1liqA15 HIS 9 HB3 -0.00 -0.05 0.05 -0.04 3.20 3.16 1liqA15 HIS 9 HD2 0.12 -0.03 -0.31 -0.04 6.97 6.70 1liqA15 HIS 9 HE1 0.02 0.02 -0.01 -0.04 7.75 7.72 1liqA15 CYS 10 H 0.19 0.09 -0.14 -0.55 8.50 8.10 1liqA15 CYS 10 HA 0.25 0.07 0.35 -0.75 4.58 4.49 1liqA15 CYS 10 HB2 0.10 0.13 -0.04 -0.04 2.97 3.13 1liqA15 CYS 10 HB3 0.25 -0.05 0.06 -0.04 2.97 3.20 1liqA15 ARG 11 H 0.05 0.10 -0.95 -0.55 8.46 7.11 1liqA15 ARG 11 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1liqA15 ARG 11 HB2 0.00 0.10 -0.02 -0.04 1.90 1.94 1liqA15 ARG 11 HB3 0.00 0.09 0.01 -0.04 1.80 1.86 1liqA15 ARG 11 HG2 -0.01 0.02 0.08 -0.04 1.67 1.72 1liqA15 ARG 11 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.60 1liqA15 ARG 11 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 1liqA15 ARG 11 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1liqA15 THR 12 H 0.02 0.14 -0.88 -0.55 8.28 7.01 1liqA15 THR 12 HA -0.03 0.14 0.43 -0.75 4.39 4.17 1liqA15 THR 12 HB -0.00 -0.26 0.18 -0.04 4.32 4.19 1liqA15 THR 12 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.10 1liqA15 MET 13 H 0.01 -0.00 0.08 -0.55 8.47 8.00 1liqA15 MET 13 HA -0.00 0.33 0.85 -0.75 4.52 4.94 1liqA15 MET 13 HB2 0.00 -0.10 0.03 -0.04 2.15 2.05 1liqA15 MET 13 HB3 -0.00 0.04 0.13 -0.04 2.03 2.16 1liqA15 MET 13 HG2 -0.01 0.18 -0.24 -0.04 2.63 2.52 1liqA15 MET 13 HG3 -0.01 -0.04 -0.11 -0.04 2.56 2.36 1liqA15 MET 13 HE3 -0.01 0.02 0.00 -0.04 2.10 2.08 1liqA15 LYS 14 H 0.01 0.10 -0.08 -0.55 8.42 7.90 1liqA15 LYS 14 HA -0.01 0.11 0.24 -0.75 4.32 3.91 1liqA15 LYS 14 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.87 1liqA15 LYS 14 HB3 -0.01 0.08 -0.46 -0.04 1.79 1.36 1liqA15 LYS 14 HG2 0.00 0.09 0.09 -0.04 1.46 1.60 1liqA15 LYS 14 HG3 -0.00 -0.16 0.18 -0.04 1.46 1.44 1liqA15 LYS 14 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1liqA15 LYS 14 HD3 -0.00 0.14 0.06 -0.04 1.68 1.83 1liqA15 LYS 14 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1liqA15 LYS 14 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1liqA15 ASN 15 H 0.02 0.01 -0.13 -0.55 8.53 7.89 1liqA15 ASN 15 HA 0.01 0.14 0.42 -0.75 4.76 4.58 1liqA15 ASN 15 HB2 0.02 -0.08 0.15 -0.04 2.88 2.92 1liqA15 ASN 15 HB3 0.02 0.12 0.07 -0.04 2.79 2.96 1liqA15 ASN 15 HD21 0.02 0.08 0.04 -0.04 7.03 7.13 1liqA15 ASN 15 HD22 0.04 0.07 0.05 -0.04 7.74 7.87 1liqA15 VAL 16 H 0.02 0.66 0.48 -0.55 8.24 8.85 1liqA15 VAL 16 HA 0.08 -0.04 0.40 -0.75 4.13 3.82 1liqA15 VAL 16 HB 0.03 0.02 0.15 -0.04 2.12 2.27 1liqA15 VAL 16 HG13 0.08 0.02 0.06 -0.04 0.97 1.08 1liqA15 VAL 16 HG23 0.01 0.04 0.20 -0.04 0.95 1.16 1liqA15 LEU 17 H 0.01 0.12 -0.22 -0.55 8.37 7.74 1liqA15 LEU 17 HA -0.01 0.10 0.37 -0.75 4.35 4.06 1liqA15 LEU 17 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.58 1liqA15 LEU 17 HB3 -0.01 0.07 0.03 -0.04 1.64 1.68 1liqA15 LEU 17 HG 0.00 -0.10 0.06 -0.04 1.64 1.57 1liqA15 LEU 17 HD13 0.00 0.02 0.01 -0.04 0.93 0.91 1liqA15 LEU 17 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 1liqA15 ASN 18 H -0.00 0.22 -0.32 -0.55 8.53 7.88 1liqA15 ASN 18 HA -0.08 0.11 0.49 -0.75 4.76 4.52 1liqA15 ASN 18 HB2 0.01 -0.07 0.15 -0.04 2.88 2.93 1liqA15 ASN 18 HB3 0.03 0.00 -0.04 -0.04 2.79 2.74 1liqA15 ASN 18 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 1liqA15 ASN 18 HD22 0.03 0.03 0.00 -0.04 7.74 7.76 1liqA15 HIS 19 H 0.03 0.31 -0.20 -0.55 8.41 8.00 1liqA15 HIS 19 HA -0.32 0.06 0.55 -0.75 4.63 4.16 1liqA15 HIS 19 HB2 0.07 -0.05 0.04 -0.04 3.26 3.28 1liqA15 HIS 19 HB3 -0.01 -0.03 0.17 -0.04 3.20 3.28 1liqA15 HIS 19 HD2 0.21 -0.11 -0.01 -0.04 6.97 7.00 1liqA15 HIS 19 HE1 0.03 0.27 -0.20 -0.04 7.75 7.81 1liqA15 MET 20 H -0.04 0.62 0.13 -0.55 8.47 8.64 1liqA15 MET 20 HA -0.36 0.37 0.39 -0.75 4.52 4.16 1liqA15 MET 20 HB2 -0.04 0.01 0.08 -0.04 2.15 2.16 1liqA15 MET 20 HB3 -0.07 -0.03 -0.03 -0.04 2.03 1.87 1liqA15 MET 20 HG2 -0.02 0.18 -0.01 -0.04 2.63 2.74 1liqA15 MET 20 HG3 0.10 -0.07 0.01 -0.04 2.56 2.56 1liqA15 MET 20 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 1liqA15 THR 21 H -0.24 0.11 -0.90 -0.55 8.28 6.70 1liqA15 THR 21 HA -0.09 0.01 0.34 -0.75 4.39 3.90 1liqA15 THR 21 HB -0.14 0.26 0.15 -0.04 4.32 4.55 1liqA15 THR 21 HG23 -0.24 -0.04 -0.06 -0.04 1.22 0.84 1liqA15 HIS 22 H -0.43 0.42 -0.32 -0.55 8.41 7.53 1liqA15 HIS 22 HA -0.06 0.16 0.86 -0.75 4.63 4.83 1liqA15 HIS 22 HB2 -0.06 -0.07 0.07 -0.04 3.26 3.16 1liqA15 HIS 22 HB3 -0.05 -0.01 -0.07 -0.04 3.20 3.02 1liqA15 HIS 22 HD2 -0.14 0.09 -0.09 -0.04 6.97 6.79 1liqA15 HIS 22 HE1 0.07 -0.11 -0.08 -0.04 7.75 7.58 1liqA15 CYS 23 H -0.14 0.54 0.15 -0.55 8.50 8.50 1liqA15 CYS 23 HA 0.00 0.06 0.90 -0.75 4.58 4.79 1liqA15 CYS 23 HB2 -0.75 0.07 -0.05 -0.04 2.97 2.20 1liqA15 CYS 23 HB3 -0.28 0.16 -0.09 -0.04 2.97 2.72 1liqA15 GLN 24 H -0.02 0.09 0.07 -0.55 8.47 8.07 1liqA15 GLN 24 HA -0.03 0.11 0.37 -0.75 4.36 4.06 1liqA15 GLN 24 HB2 -0.01 -0.15 0.15 -0.04 2.15 2.11 1liqA15 GLN 24 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1liqA15 GLN 24 HG2 -0.00 0.01 0.04 -0.04 2.40 2.41 1liqA15 GLN 24 HG3 0.01 0.07 -0.25 -0.04 2.39 2.18 1liqA15 GLN 24 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 1liqA15 GLN 24 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1liqA15 ALA 25 H 0.00 0.05 0.09 -0.55 8.40 8.00 1liqA15 ALA 25 HA 0.01 -0.09 0.37 -0.75 4.34 3.88 1liqA15 ALA 25 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 1liqA15 GLY 26 H 0.02 -0.17 0.04 -0.55 8.43 7.78 1liqA15 GLY 26 HA2 0.09 0.30 0.89 -0.51 4.01 4.78 1liqA15 GLY 26 HA3 0.08 0.09 0.21 -0.51 4.01 3.88 1liqA15 LYS 27 H 0.02 -0.08 0.07 -0.55 8.42 7.87 1liqA15 LYS 27 HA 0.02 0.27 0.63 -0.75 4.32 4.48 1liqA15 LYS 27 HB2 0.02 0.08 -0.17 -0.04 1.87 1.77 1liqA15 LYS 27 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1liqA15 LYS 27 HG2 0.01 -0.02 0.01 -0.04 1.46 1.43 1liqA15 LYS 27 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 1liqA15 LYS 27 HD2 0.01 0.11 0.10 -0.04 1.69 1.87 1liqA15 LYS 27 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1liqA15 LYS 27 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1liqA15 LYS 27 HE3 0.01 0.01 0.02 -0.04 2.99 2.99