============================================================================= 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 -6.230 6.336 -4.572 -99.200 -91.000 HIS 19 0.900 -1.259 -0.462 2.032 -99.200 -91.000 HIS 22 0.900 -4.521 4.603 1.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1liqA12 GLU 1 HA 0.11 -0.12 0.25 -0.75 4.29 3.77 1liqA12 GLU 1 HB2 0.02 0.11 0.04 -0.04 2.09 2.21 1liqA12 GLU 1 HB3 -0.03 -0.18 -0.07 -0.04 1.99 1.67 1liqA12 GLU 1 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 1liqA12 GLU 1 HG3 0.04 0.05 0.04 -0.04 2.34 2.42 1liqA12 VAL 2 H -0.09 0.09 0.11 -0.55 8.24 7.80 1liqA12 VAL 2 HA -0.94 0.11 0.36 -0.75 4.13 2.90 1liqA12 VAL 2 HB -0.03 -0.02 -0.08 -0.04 2.12 1.95 1liqA12 VAL 2 HG13 -0.04 -0.04 -0.13 -0.04 0.97 0.72 1liqA12 VAL 2 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.68 1liqA12 ARG 3 H -0.10 0.05 -0.14 -0.55 8.46 7.72 1liqA12 ARG 3 HA -0.06 0.09 0.36 -0.75 4.34 3.97 1liqA12 ARG 3 HB2 -0.04 -0.08 0.09 -0.04 1.90 1.83 1liqA12 ARG 3 HB3 -0.03 0.07 -0.09 -0.04 1.80 1.71 1liqA12 ARG 3 HG2 -0.03 0.01 0.06 -0.04 1.67 1.67 1liqA12 ARG 3 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1liqA12 ARG 3 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1liqA12 ARG 3 HD3 -0.02 0.02 -0.11 -0.04 3.22 3.07 1liqA12 ALA 4 H -0.10 0.05 -0.65 -0.55 8.40 7.16 1liqA12 ALA 4 HA -0.03 0.14 0.67 -0.75 4.34 4.37 1liqA12 ALA 4 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1liqA12 CYS 5 H -0.16 0.23 -0.46 -0.55 8.50 7.56 1liqA12 CYS 5 HA 0.02 0.09 0.51 -0.75 4.58 4.45 1liqA12 CYS 5 HB2 -0.49 0.04 0.14 -0.04 2.97 2.62 1liqA12 CYS 5 HB3 -0.09 0.03 0.10 -0.04 2.97 2.97 1liqA12 SER 6 H 0.04 0.10 0.15 -0.55 8.46 8.21 1liqA12 SER 6 HA 0.01 0.27 0.85 -0.75 4.49 4.86 1liqA12 SER 6 HB2 0.01 -0.02 0.19 -0.04 3.95 4.09 1liqA12 SER 6 HB3 0.01 0.08 -0.01 -0.04 3.93 3.98 1liqA12 LEU 7 H 0.04 0.05 -0.05 -0.55 8.37 7.86 1liqA12 LEU 7 HA 0.02 0.31 0.91 -0.75 4.35 4.84 1liqA12 LEU 7 HB2 0.07 -0.13 0.12 -0.04 1.64 1.65 1liqA12 LEU 7 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 1liqA12 LEU 7 HG 0.02 -0.03 -0.18 -0.04 1.64 1.42 1liqA12 LEU 7 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 1liqA12 LEU 7 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.85 1liqA12 PRO 8 HA 0.02 0.16 0.48 -0.51 4.44 4.59 1liqA12 PRO 8 HB2 0.02 0.04 0.23 -0.04 2.28 2.53 1liqA12 PRO 8 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1liqA12 PRO 8 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 1liqA12 PRO 8 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1liqA12 PRO 8 HD2 0.03 0.07 0.11 -0.04 3.68 3.85 1liqA12 PRO 8 HD3 0.02 0.24 0.23 -0.04 3.65 4.10 1liqA12 HIS 9 H 0.11 0.09 -0.65 -0.55 8.41 7.42 1liqA12 HIS 9 HA 0.02 0.25 0.73 -0.75 4.63 4.87 1liqA12 HIS 9 HB2 -0.01 0.05 -0.23 -0.04 3.26 3.04 1liqA12 HIS 9 HB3 -0.00 -0.07 -0.05 -0.04 3.20 3.03 1liqA12 HIS 9 HD2 0.11 -0.03 -0.37 -0.04 6.97 6.64 1liqA12 HIS 9 HE1 0.02 0.00 -0.02 -0.04 7.75 7.70 1liqA12 CYS 10 H 0.19 0.06 0.02 -0.55 8.50 8.22 1liqA12 CYS 10 HA 0.25 0.10 0.38 -0.75 4.58 4.56 1liqA12 CYS 10 HB2 0.10 0.11 0.04 -0.04 2.97 3.18 1liqA12 CYS 10 HB3 0.26 -0.07 0.06 -0.04 2.97 3.19 1liqA12 ARG 11 H 0.05 0.11 -0.26 -0.55 8.46 7.81 1liqA12 ARG 11 HA -0.00 -0.03 0.38 -0.75 4.34 3.93 1liqA12 ARG 11 HB2 0.00 0.09 0.08 -0.04 1.90 2.03 1liqA12 ARG 11 HB3 -0.00 0.03 0.12 -0.04 1.80 1.90 1liqA12 ARG 11 HG2 -0.01 -0.01 -0.11 -0.04 1.67 1.50 1liqA12 ARG 11 HG3 -0.02 0.03 -0.05 -0.04 1.67 1.59 1liqA12 ARG 11 HD2 -0.01 0.08 -0.03 -0.04 3.22 3.21 1liqA12 ARG 11 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1liqA12 THR 12 H 0.01 0.10 0.21 -0.55 8.28 8.05 1liqA12 THR 12 HA -0.02 0.27 0.85 -0.75 4.39 4.74 1liqA12 THR 12 HB 0.01 -0.22 0.16 -0.04 4.32 4.23 1liqA12 THR 12 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 1liqA12 MET 13 H 0.01 0.10 0.20 -0.55 8.47 8.23 1liqA12 MET 13 HA -0.00 0.32 0.90 -0.75 4.52 4.98 1liqA12 MET 13 HB2 0.01 -0.08 0.08 -0.04 2.15 2.12 1liqA12 MET 13 HB3 0.00 0.05 0.16 -0.04 2.03 2.21 1liqA12 MET 13 HG2 -0.00 0.11 -0.23 -0.04 2.63 2.47 1liqA12 MET 13 HG3 -0.00 -0.01 -0.03 -0.04 2.56 2.48 1liqA12 MET 13 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 1liqA12 LYS 14 H 0.00 0.02 0.02 -0.55 8.42 7.91 1liqA12 LYS 14 HA -0.01 0.03 0.25 -0.75 4.32 3.83 1liqA12 LYS 14 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 1liqA12 LYS 14 HB3 -0.00 0.08 -0.42 -0.04 1.79 1.40 1liqA12 LYS 14 HG2 0.00 0.10 0.11 -0.04 1.46 1.63 1liqA12 LYS 14 HG3 -0.00 -0.14 0.20 -0.04 1.46 1.47 1liqA12 LYS 14 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1liqA12 LYS 14 HD3 -0.00 0.12 0.08 -0.04 1.68 1.84 1liqA12 LYS 14 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 1liqA12 LYS 14 HE3 -0.00 -0.07 0.06 -0.04 2.99 2.94 1liqA12 ASN 15 H 0.02 0.02 -0.08 -0.55 8.53 7.93 1liqA12 ASN 15 HA 0.01 0.16 0.45 -0.75 4.76 4.62 1liqA12 ASN 15 HB2 0.01 -0.08 0.18 -0.04 2.88 2.96 1liqA12 ASN 15 HB3 0.01 0.12 0.10 -0.04 2.79 2.99 1liqA12 ASN 15 HD21 0.02 0.04 0.09 -0.04 7.03 7.14 1liqA12 ASN 15 HD22 0.04 0.13 0.10 -0.04 7.74 7.97 1liqA12 VAL 16 H 0.02 0.71 0.48 -0.55 8.24 8.90 1liqA12 VAL 16 HA 0.08 -0.08 0.41 -0.75 4.13 3.78 1liqA12 VAL 16 HB 0.03 0.05 0.12 -0.04 2.12 2.28 1liqA12 VAL 16 HG13 0.08 -0.01 0.11 -0.04 0.97 1.11 1liqA12 VAL 16 HG23 0.01 0.02 0.17 -0.04 0.95 1.12 1liqA12 LEU 17 H 0.01 0.09 -0.32 -0.55 8.37 7.61 1liqA12 LEU 17 HA -0.01 0.13 0.42 -0.75 4.35 4.14 1liqA12 LEU 17 HB2 -0.01 -0.01 0.00 -0.04 1.64 1.59 1liqA12 LEU 17 HB3 -0.01 0.08 0.04 -0.04 1.64 1.70 1liqA12 LEU 17 HG 0.00 -0.11 0.06 -0.04 1.64 1.54 1liqA12 LEU 17 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 1liqA12 LEU 17 HD23 -0.00 0.03 0.01 -0.04 0.89 0.88 1liqA12 ASN 18 H -0.01 0.20 -0.23 -0.55 8.53 7.95 1liqA12 ASN 18 HA -0.09 0.13 0.50 -0.75 4.76 4.54 1liqA12 ASN 18 HB2 0.01 -0.07 0.18 -0.04 2.88 2.95 1liqA12 ASN 18 HB3 0.01 0.03 -0.03 -0.04 2.79 2.75 1liqA12 ASN 18 HD21 0.00 -0.08 0.01 -0.04 7.03 6.93 1liqA12 ASN 18 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 1liqA12 HIS 19 H 0.03 0.26 -0.20 -0.55 8.41 7.95 1liqA12 HIS 19 HA -0.36 0.09 0.53 -0.75 4.63 4.13 1liqA12 HIS 19 HB2 0.06 -0.05 0.05 -0.04 3.26 3.29 1liqA12 HIS 19 HB3 -0.01 -0.06 0.16 -0.04 3.20 3.25 1liqA12 HIS 19 HD2 0.21 -0.09 -0.03 -0.04 6.97 7.02 1liqA12 HIS 19 HE1 0.03 0.36 -0.23 -0.04 7.75 7.86 1liqA12 MET 20 H -0.03 0.56 0.11 -0.55 8.47 8.56 1liqA12 MET 20 HA -0.35 0.28 0.40 -0.75 4.52 4.10 1liqA12 MET 20 HB2 -0.04 0.05 0.14 -0.04 2.15 2.26 1liqA12 MET 20 HB3 -0.06 -0.02 0.01 -0.04 2.03 1.92 1liqA12 MET 20 HG2 0.06 0.05 0.03 -0.04 2.63 2.73 1liqA12 MET 20 HG3 0.05 -0.10 0.04 -0.04 2.56 2.50 1liqA12 MET 20 HE3 0.00 -0.04 -0.01 -0.04 2.10 2.01 1liqA12 THR 21 H -0.23 0.08 -0.90 -0.55 8.28 6.69 1liqA12 THR 21 HA -0.09 0.02 0.38 -0.75 4.39 3.95 1liqA12 THR 21 HB -0.13 0.27 0.16 -0.04 4.32 4.58 1liqA12 THR 21 HG23 -0.22 -0.04 -0.05 -0.04 1.22 0.87 1liqA12 HIS 22 H -0.38 0.43 -0.29 -0.55 8.41 7.63 1liqA12 HIS 22 HA -0.06 0.16 0.86 -0.75 4.63 4.83 1liqA12 HIS 22 HB2 -0.06 -0.07 0.10 -0.04 3.26 3.18 1liqA12 HIS 22 HB3 -0.05 -0.02 -0.07 -0.04 3.20 3.02 1liqA12 HIS 22 HD2 -0.14 0.10 -0.17 -0.04 6.97 6.72 1liqA12 HIS 22 HE1 0.06 -0.09 -0.10 -0.04 7.75 7.58 1liqA12 CYS 23 H -0.13 0.42 0.16 -0.55 8.50 8.40 1liqA12 CYS 23 HA -0.00 0.10 0.96 -0.75 4.58 4.88 1liqA12 CYS 23 HB2 -0.74 0.08 -0.09 -0.04 2.97 2.18 1liqA12 CYS 23 HB3 -0.30 0.15 -0.10 -0.04 2.97 2.68 1liqA12 GLN 24 H -0.01 0.07 0.13 -0.55 8.47 8.11 1liqA12 GLN 24 HA -0.03 0.19 0.72 -0.75 4.36 4.48 1liqA12 GLN 24 HB2 -0.00 -0.11 0.11 -0.04 2.15 2.10 1liqA12 GLN 24 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 1liqA12 GLN 24 HG2 0.00 -0.02 0.06 -0.04 2.40 2.41 1liqA12 GLN 24 HG3 0.01 0.02 -0.21 -0.04 2.39 2.18 1liqA12 GLN 24 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1liqA12 GLN 24 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1liqA12 ALA 25 H 0.01 0.04 0.05 -0.55 8.40 7.95 1liqA12 ALA 25 HA 0.02 -0.08 0.38 -0.75 4.34 3.90 1liqA12 ALA 25 HB3 0.04 0.01 -0.01 -0.04 1.41 1.42 1liqA12 GLY 26 H 0.02 0.11 -0.01 -0.55 8.43 8.01 1liqA12 GLY 26 HA2 0.04 0.11 0.32 -0.51 4.01 3.97 1liqA12 GLY 26 HA3 0.03 0.06 0.46 -0.51 4.01 4.05 1liqA12 LYS 27 H 0.01 0.16 0.00 -0.55 8.42 8.04 1liqA12 LYS 27 HA 0.01 0.25 0.72 -0.75 4.32 4.55 1liqA12 LYS 27 HB2 0.01 0.01 -0.15 -0.04 1.87 1.70 1liqA12 LYS 27 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1liqA12 LYS 27 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1liqA12 LYS 27 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 1liqA12 LYS 27 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1liqA12 LYS 27 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1liqA12 LYS 27 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1liqA12 LYS 27 HE3 0.01 0.18 0.10 -0.04 2.99 3.23