============================================================================= 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 -6.437 6.387 -4.261 -99.200 -91.000 HIS 19 0.900 -1.600 -0.689 2.092 -99.200 -91.000 HIS 22 0.900 -4.868 4.427 1.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1liqA18 GLU 1 HA 0.12 -0.10 0.19 -0.75 4.29 3.75 1liqA18 GLU 1 HB2 0.01 0.06 0.02 -0.04 2.09 2.13 1liqA18 GLU 1 HB3 -0.01 -0.15 -0.04 -0.04 1.99 1.74 1liqA18 GLU 1 HG2 0.03 -0.04 0.04 -0.04 2.34 2.34 1liqA18 GLU 1 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1liqA18 VAL 2 H -0.05 0.10 0.06 -0.55 8.24 7.80 1liqA18 VAL 2 HA -1.06 0.12 0.35 -0.75 4.13 2.78 1liqA18 VAL 2 HB 0.00 -0.02 -0.06 -0.04 2.12 2.01 1liqA18 VAL 2 HG13 -0.03 -0.08 -0.24 -0.04 0.97 0.58 1liqA18 VAL 2 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1liqA18 ARG 3 H -0.09 0.04 -0.26 -0.55 8.46 7.60 1liqA18 ARG 3 HA -0.06 0.08 0.33 -0.75 4.34 3.94 1liqA18 ARG 3 HB2 -0.03 -0.07 0.07 -0.04 1.90 1.82 1liqA18 ARG 3 HB3 -0.03 0.06 -0.08 -0.04 1.80 1.71 1liqA18 ARG 3 HG2 -0.02 0.02 -0.03 -0.04 1.67 1.60 1liqA18 ARG 3 HG3 -0.02 0.06 0.07 -0.04 1.67 1.74 1liqA18 ARG 3 HD2 -0.02 -0.09 -0.00 -0.04 3.22 3.07 1liqA18 ARG 3 HD3 -0.01 0.01 0.00 -0.04 3.22 3.17 1liqA18 ALA 4 H -0.10 0.21 -0.57 -0.55 8.40 7.39 1liqA18 ALA 4 HA -0.03 0.15 0.70 -0.75 4.34 4.40 1liqA18 ALA 4 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 1liqA18 CYS 5 H -0.18 0.25 -0.44 -0.55 8.50 7.59 1liqA18 CYS 5 HA 0.01 0.07 0.51 -0.75 4.58 4.42 1liqA18 CYS 5 HB2 -0.57 0.02 0.13 -0.04 2.97 2.51 1liqA18 CYS 5 HB3 -0.12 0.09 0.08 -0.04 2.97 2.97 1liqA18 SER 6 H 0.04 0.09 0.15 -0.55 8.46 8.19 1liqA18 SER 6 HA 0.00 0.28 0.84 -0.75 4.49 4.86 1liqA18 SER 6 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 1liqA18 SER 6 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 1liqA18 LEU 7 H 0.03 0.06 -0.09 -0.55 8.37 7.82 1liqA18 LEU 7 HA 0.02 0.30 0.92 -0.75 4.35 4.84 1liqA18 LEU 7 HB2 0.06 -0.09 0.12 -0.04 1.64 1.69 1liqA18 LEU 7 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 1liqA18 LEU 7 HG 0.02 -0.02 -0.17 -0.04 1.64 1.44 1liqA18 LEU 7 HD13 0.02 0.00 0.03 -0.04 0.93 0.93 1liqA18 LEU 7 HD23 -0.03 0.03 0.02 -0.04 0.89 0.88 1liqA18 PRO 8 HA 0.02 0.17 0.44 -0.51 4.44 4.56 1liqA18 PRO 8 HB2 0.01 0.06 0.04 -0.04 2.28 2.36 1liqA18 PRO 8 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 1liqA18 PRO 8 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 1liqA18 PRO 8 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1liqA18 PRO 8 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 1liqA18 PRO 8 HD3 0.02 0.26 0.24 -0.04 3.65 4.13 1liqA18 HIS 9 H 0.12 0.01 -0.30 -0.55 8.41 7.69 1liqA18 HIS 9 HA 0.01 0.20 0.51 -0.75 4.63 4.61 1liqA18 HIS 9 HB2 -0.02 0.02 0.04 -0.04 3.26 3.27 1liqA18 HIS 9 HB3 -0.02 -0.08 0.04 -0.04 3.20 3.09 1liqA18 HIS 9 HD2 0.11 -0.02 -0.36 -0.04 6.97 6.65 1liqA18 HIS 9 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1liqA18 CYS 10 H 0.18 0.03 -0.11 -0.55 8.50 8.05 1liqA18 CYS 10 HA 0.25 0.06 0.29 -0.75 4.58 4.43 1liqA18 CYS 10 HB2 0.11 0.12 -0.01 -0.04 2.97 3.14 1liqA18 CYS 10 HB3 0.26 -0.07 0.05 -0.04 2.97 3.17 1liqA18 ARG 11 H 0.05 0.12 -0.68 -0.55 8.46 7.40 1liqA18 ARG 11 HA 0.00 -0.06 0.33 -0.75 4.34 3.85 1liqA18 ARG 11 HB2 0.01 0.14 0.04 -0.04 1.90 2.04 1liqA18 ARG 11 HB3 0.00 0.09 0.12 -0.04 1.80 1.97 1liqA18 ARG 11 HG2 -0.01 -0.07 -0.09 -0.04 1.67 1.46 1liqA18 ARG 11 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.61 1liqA18 ARG 11 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1liqA18 ARG 11 HD3 -0.01 0.02 -0.20 -0.04 3.22 2.99 1liqA18 THR 12 H 0.01 0.10 0.26 -0.55 8.28 8.10 1liqA18 THR 12 HA -0.01 0.29 0.92 -0.75 4.39 4.84 1liqA18 THR 12 HB 0.01 -0.27 0.20 -0.04 4.32 4.23 1liqA18 THR 12 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 1liqA18 MET 13 H 0.01 0.01 0.20 -0.55 8.47 8.14 1liqA18 MET 13 HA -0.00 0.30 0.82 -0.75 4.52 4.89 1liqA18 MET 13 HB2 0.00 -0.06 0.06 -0.04 2.15 2.11 1liqA18 MET 13 HB3 0.00 0.04 0.19 -0.04 2.03 2.22 1liqA18 MET 13 HG2 -0.00 0.13 -0.49 -0.04 2.63 2.22 1liqA18 MET 13 HG3 -0.00 -0.01 -0.07 -0.04 2.56 2.44 1liqA18 MET 13 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1liqA18 LYS 14 H 0.00 0.07 0.07 -0.55 8.42 8.01 1liqA18 LYS 14 HA -0.01 0.03 0.25 -0.75 4.32 3.84 1liqA18 LYS 14 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1liqA18 LYS 14 HB3 -0.00 0.07 -0.40 -0.04 1.79 1.41 1liqA18 LYS 14 HG2 0.00 0.10 0.08 -0.04 1.46 1.60 1liqA18 LYS 14 HG3 0.00 -0.14 0.18 -0.04 1.46 1.46 1liqA18 LYS 14 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1liqA18 LYS 14 HD3 -0.00 0.11 0.08 -0.04 1.68 1.83 1liqA18 LYS 14 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 1liqA18 LYS 14 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.96 1liqA18 ASN 15 H 0.02 -0.02 -0.10 -0.55 8.53 7.88 1liqA18 ASN 15 HA 0.01 0.16 0.45 -0.75 4.76 4.63 1liqA18 ASN 15 HB2 0.03 0.02 0.25 -0.04 2.88 3.14 1liqA18 ASN 15 HB3 0.02 0.03 0.13 -0.04 2.79 2.93 1liqA18 ASN 15 HD21 0.01 0.01 0.00 -0.04 7.03 7.02 1liqA18 ASN 15 HD22 0.01 0.08 -0.01 -0.04 7.74 7.77 1liqA18 VAL 16 H 0.02 0.71 0.45 -0.55 8.24 8.87 1liqA18 VAL 16 HA 0.09 -0.08 0.38 -0.75 4.13 3.76 1liqA18 VAL 16 HB 0.03 0.06 0.10 -0.04 2.12 2.27 1liqA18 VAL 16 HG13 0.09 0.02 0.03 -0.04 0.97 1.07 1liqA18 VAL 16 HG23 0.01 0.02 0.16 -0.04 0.95 1.10 1liqA18 LEU 17 H 0.01 0.09 -0.31 -0.55 8.37 7.62 1liqA18 LEU 17 HA -0.01 0.14 0.35 -0.75 4.35 4.07 1liqA18 LEU 17 HB2 0.00 -0.07 0.04 -0.04 1.64 1.57 1liqA18 LEU 17 HB3 -0.01 0.08 -0.05 -0.04 1.64 1.61 1liqA18 LEU 17 HG 0.00 -0.04 0.02 -0.04 1.64 1.58 1liqA18 LEU 17 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1liqA18 LEU 17 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1liqA18 ASN 18 H 0.01 0.27 -0.31 -0.55 8.53 7.95 1liqA18 ASN 18 HA -0.07 0.14 0.50 -0.75 4.76 4.57 1liqA18 ASN 18 HB2 0.02 -0.06 0.11 -0.04 2.88 2.90 1liqA18 ASN 18 HB3 0.05 0.06 0.09 -0.04 2.79 2.95 1liqA18 ASN 18 HD21 -0.00 0.00 0.03 -0.04 7.03 7.01 1liqA18 ASN 18 HD22 0.05 0.02 0.00 -0.04 7.74 7.77 1liqA18 HIS 19 H 0.06 0.26 -0.10 -0.55 8.41 8.08 1liqA18 HIS 19 HA -0.26 0.06 0.55 -0.75 4.63 4.23 1liqA18 HIS 19 HB2 0.09 -0.04 0.07 -0.04 3.26 3.34 1liqA18 HIS 19 HB3 0.00 -0.07 0.11 -0.04 3.20 3.21 1liqA18 HIS 19 HD2 0.21 -0.08 0.05 -0.04 6.97 7.10 1liqA18 HIS 19 HE1 0.03 0.27 -0.26 -0.04 7.75 7.75 1liqA18 MET 20 H -0.08 0.39 -0.35 -0.55 8.47 7.88 1liqA18 MET 20 HA -0.21 0.23 0.64 -0.75 4.52 4.43 1liqA18 MET 20 HB2 -0.03 0.03 0.10 -0.04 2.15 2.21 1liqA18 MET 20 HB3 -0.05 -0.03 0.17 -0.04 2.03 2.08 1liqA18 MET 20 HG2 -0.01 0.12 -0.00 -0.04 2.63 2.70 1liqA18 MET 20 HG3 0.07 -0.07 -0.05 -0.04 2.56 2.47 1liqA18 MET 20 HE3 0.03 0.02 -0.00 -0.04 2.10 2.11 1liqA18 THR 21 H -0.38 0.09 -0.74 -0.55 8.28 6.70 1liqA18 THR 21 HA -0.10 0.20 0.91 -0.75 4.39 4.65 1liqA18 THR 21 HB -0.18 0.10 0.07 -0.04 4.32 4.27 1liqA18 THR 21 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.04 1liqA18 HIS 22 H -0.34 -0.04 -0.03 -0.55 8.41 7.46 1liqA18 HIS 22 HA -0.06 0.17 0.75 -0.75 4.63 4.74 1liqA18 HIS 22 HB2 -0.07 -0.04 0.06 -0.04 3.26 3.18 1liqA18 HIS 22 HB3 -0.06 0.06 -0.10 -0.04 3.20 3.05 1liqA18 HIS 22 HD2 -0.14 0.12 -0.01 -0.04 6.97 6.90 1liqA18 HIS 22 HE1 0.06 -0.06 -0.13 -0.04 7.75 7.58 1liqA18 CYS 23 H -0.09 0.11 0.22 -0.55 8.50 8.19 1liqA18 CYS 23 HA 0.01 0.12 0.89 -0.75 4.58 4.84 1liqA18 CYS 23 HB2 -0.63 0.25 0.26 -0.04 2.97 2.81 1liqA18 CYS 23 HB3 -0.29 0.16 0.08 -0.04 2.97 2.87 1liqA18 GLN 24 H -0.01 0.05 0.16 -0.55 8.47 8.14 1liqA18 GLN 24 HA -0.03 0.23 0.85 -0.75 4.36 4.66 1liqA18 GLN 24 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1liqA18 GLN 24 HB3 0.00 -0.09 0.11 -0.04 2.02 2.01 1liqA18 GLN 24 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 1liqA18 GLN 24 HG3 -0.01 0.03 -0.22 -0.04 2.39 2.16 1liqA18 GLN 24 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 1liqA18 GLN 24 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1liqA18 ALA 25 H 0.01 0.04 0.09 -0.55 8.40 7.99 1liqA18 ALA 25 HA 0.02 -0.03 0.33 -0.75 4.34 3.91 1liqA18 ALA 25 HB3 0.06 0.02 -0.03 -0.04 1.41 1.42 1liqA18 GLY 26 H 0.03 0.14 0.00 -0.55 8.43 8.05 1liqA18 GLY 26 HA2 0.04 0.08 0.33 -0.51 4.01 3.94 1liqA18 GLY 26 HA3 0.04 0.19 0.82 -0.51 4.01 4.54 1liqA18 LYS 27 H 0.01 0.16 -0.13 -0.55 8.42 7.91 1liqA18 LYS 27 HA 0.01 0.20 0.52 -0.75 4.32 4.29 1liqA18 LYS 27 HB2 0.01 0.05 -0.26 -0.04 1.87 1.63 1liqA18 LYS 27 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 1liqA18 LYS 27 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 1liqA18 LYS 27 HG3 0.01 -0.01 0.06 -0.04 1.46 1.47 1liqA18 LYS 27 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1liqA18 LYS 27 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1liqA18 LYS 27 HE2 0.01 -0.03 0.05 -0.04 2.99 2.97 1liqA18 LYS 27 HE3 0.01 0.11 0.11 -0.04 2.99 3.17