============================================================================= 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 -6.461 6.454 -4.211 -99.200 -91.000 HIS 19 0.900 -1.474 -0.628 1.883 -99.200 -91.000 HIS 22 0.900 -4.750 4.487 1.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1liqA1 GLU 1 HA 0.12 -0.11 0.24 -0.75 4.29 3.79 1liqA1 GLU 1 HB2 0.02 0.11 0.08 -0.04 2.09 2.25 1liqA1 GLU 1 HB3 -0.02 -0.18 -0.03 -0.04 1.99 1.72 1liqA1 GLU 1 HG2 0.03 -0.08 0.07 -0.04 2.34 2.32 1liqA1 GLU 1 HG3 0.04 0.14 0.07 -0.04 2.34 2.55 1liqA1 VAL 2 H -0.06 0.10 0.10 -0.55 8.24 7.83 1liqA1 VAL 2 HA -0.96 0.08 0.32 -0.75 4.13 2.83 1liqA1 VAL 2 HB -0.02 -0.03 -0.10 -0.04 2.12 1.92 1liqA1 VAL 2 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.68 1liqA1 VAL 2 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 1liqA1 ARG 3 H -0.10 0.03 -0.31 -0.55 8.46 7.53 1liqA1 ARG 3 HA -0.06 0.10 0.39 -0.75 4.34 4.02 1liqA1 ARG 3 HB2 -0.03 -0.08 0.07 -0.04 1.90 1.82 1liqA1 ARG 3 HB3 -0.03 0.07 -0.08 -0.04 1.80 1.72 1liqA1 ARG 3 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.65 1liqA1 ARG 3 HG3 -0.03 0.01 0.06 -0.04 1.67 1.68 1liqA1 ARG 3 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 1liqA1 ARG 3 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 1liqA1 ALA 4 H -0.10 0.21 -0.44 -0.55 8.40 7.52 1liqA1 ALA 4 HA -0.03 0.15 0.71 -0.75 4.34 4.42 1liqA1 ALA 4 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1liqA1 CYS 5 H -0.17 0.13 -0.49 -0.55 8.50 7.43 1liqA1 CYS 5 HA 0.02 0.08 0.49 -0.75 4.58 4.41 1liqA1 CYS 5 HB2 -0.54 0.02 0.06 -0.04 2.97 2.47 1liqA1 CYS 5 HB3 -0.11 0.10 0.03 -0.04 2.97 2.95 1liqA1 SER 6 H 0.04 0.08 0.14 -0.55 8.46 8.17 1liqA1 SER 6 HA 0.00 0.28 0.83 -0.75 4.49 4.86 1liqA1 SER 6 HB2 0.01 0.08 -0.03 -0.04 3.95 3.98 1liqA1 SER 6 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 1liqA1 LEU 7 H 0.03 0.05 -0.07 -0.55 8.37 7.84 1liqA1 LEU 7 HA 0.03 0.30 0.92 -0.75 4.35 4.84 1liqA1 LEU 7 HB2 0.07 -0.09 0.10 -0.04 1.64 1.69 1liqA1 LEU 7 HB3 0.04 -0.06 0.10 -0.04 1.64 1.67 1liqA1 LEU 7 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 1liqA1 LEU 7 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 1liqA1 LEU 7 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 1liqA1 PRO 8 HA 0.02 0.18 0.45 -0.51 4.44 4.58 1liqA1 PRO 8 HB2 0.01 0.06 0.04 -0.04 2.28 2.35 1liqA1 PRO 8 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 1liqA1 PRO 8 HG2 0.04 0.02 0.01 -0.04 2.03 2.07 1liqA1 PRO 8 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1liqA1 PRO 8 HD2 0.04 0.03 0.23 -0.04 3.68 3.95 1liqA1 PRO 8 HD3 0.02 0.26 0.24 -0.04 3.65 4.13 1liqA1 HIS 9 H 0.12 0.03 -0.27 -0.55 8.41 7.75 1liqA1 HIS 9 HA 0.02 0.19 0.48 -0.75 4.63 4.56 1liqA1 HIS 9 HB2 -0.02 0.02 0.05 -0.04 3.26 3.28 1liqA1 HIS 9 HB3 -0.01 -0.07 0.03 -0.04 3.20 3.10 1liqA1 HIS 9 HD2 0.12 -0.02 -0.35 -0.04 6.97 6.67 1liqA1 HIS 9 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1liqA1 CYS 10 H 0.19 0.04 -0.15 -0.55 8.50 8.03 1liqA1 CYS 10 HA 0.25 0.07 0.31 -0.75 4.58 4.45 1liqA1 CYS 10 HB2 0.11 0.12 -0.03 -0.04 2.97 3.12 1liqA1 CYS 10 HB3 0.26 -0.08 0.03 -0.04 2.97 3.14 1liqA1 ARG 11 H 0.05 0.11 -0.68 -0.55 8.46 7.39 1liqA1 ARG 11 HA 0.00 -0.03 0.42 -0.75 4.34 3.98 1liqA1 ARG 11 HB2 0.01 0.15 0.05 -0.04 1.90 2.07 1liqA1 ARG 11 HB3 0.00 0.06 0.15 -0.04 1.80 1.98 1liqA1 ARG 11 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.51 1liqA1 ARG 11 HG3 -0.01 0.03 -0.04 -0.04 1.67 1.61 1liqA1 ARG 11 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1liqA1 ARG 11 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.17 1liqA1 THR 12 H 0.01 0.08 0.13 -0.55 8.28 7.96 1liqA1 THR 12 HA -0.01 0.27 0.85 -0.75 4.39 4.74 1liqA1 THR 12 HB 0.00 -0.23 0.14 -0.04 4.32 4.19 1liqA1 THR 12 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.10 1liqA1 MET 13 H 0.01 0.09 0.19 -0.55 8.47 8.21 1liqA1 MET 13 HA -0.00 0.32 0.91 -0.75 4.52 4.99 1liqA1 MET 13 HB2 0.01 -0.07 0.09 -0.04 2.15 2.13 1liqA1 MET 13 HB3 0.00 0.03 0.16 -0.04 2.03 2.18 1liqA1 MET 13 HG2 -0.00 -0.01 -0.24 -0.04 2.63 2.33 1liqA1 MET 13 HG3 -0.00 0.01 -0.01 -0.04 2.56 2.52 1liqA1 MET 13 HE3 -0.01 0.05 -0.05 -0.04 2.10 2.06 1liqA1 LYS 14 H 0.00 0.03 0.03 -0.55 8.42 7.93 1liqA1 LYS 14 HA -0.01 0.06 0.23 -0.75 4.32 3.85 1liqA1 LYS 14 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1liqA1 LYS 14 HB3 -0.00 0.07 -0.43 -0.04 1.79 1.38 1liqA1 LYS 14 HG2 0.00 0.10 0.11 -0.04 1.46 1.64 1liqA1 LYS 14 HG3 -0.00 -0.15 0.19 -0.04 1.46 1.46 1liqA1 LYS 14 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1liqA1 LYS 14 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.70 1liqA1 LYS 14 HE2 -0.00 -0.07 0.06 -0.04 2.99 2.93 1liqA1 LYS 14 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1liqA1 ASN 15 H 0.02 0.02 -0.10 -0.55 8.53 7.92 1liqA1 ASN 15 HA 0.01 0.15 0.42 -0.75 4.76 4.59 1liqA1 ASN 15 HB2 0.03 0.02 0.22 -0.04 2.88 3.12 1liqA1 ASN 15 HB3 0.02 0.01 0.13 -0.04 2.79 2.91 1liqA1 ASN 15 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1liqA1 ASN 15 HD22 0.01 0.07 -0.01 -0.04 7.74 7.77 1liqA1 VAL 16 H 0.02 0.69 0.49 -0.55 8.24 8.89 1liqA1 VAL 16 HA 0.08 -0.09 0.40 -0.75 4.13 3.77 1liqA1 VAL 16 HB 0.03 0.04 0.14 -0.04 2.12 2.29 1liqA1 VAL 16 HG13 0.08 0.01 0.06 -0.04 0.97 1.08 1liqA1 VAL 16 HG23 0.01 0.03 0.18 -0.04 0.95 1.13 1liqA1 LEU 17 H 0.01 0.12 -0.21 -0.55 8.37 7.76 1liqA1 LEU 17 HA -0.01 0.12 0.38 -0.75 4.35 4.08 1liqA1 LEU 17 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.60 1liqA1 LEU 17 HB3 -0.02 0.08 -0.05 -0.04 1.64 1.61 1liqA1 LEU 17 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1liqA1 LEU 17 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1liqA1 LEU 17 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1liqA1 ASN 18 H -0.00 0.16 -0.35 -0.55 8.53 7.79 1liqA1 ASN 18 HA -0.08 0.12 0.49 -0.75 4.76 4.53 1liqA1 ASN 18 HB2 0.01 -0.08 0.15 -0.04 2.88 2.92 1liqA1 ASN 18 HB3 0.03 0.02 -0.04 -0.04 2.79 2.77 1liqA1 ASN 18 HD21 0.00 -0.08 -0.04 -0.04 7.03 6.87 1liqA1 ASN 18 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1liqA1 HIS 19 H 0.04 0.29 -0.22 -0.55 8.41 7.97 1liqA1 HIS 19 HA -0.28 0.09 0.55 -0.75 4.63 4.24 1liqA1 HIS 19 HB2 0.07 -0.03 0.03 -0.04 3.26 3.29 1liqA1 HIS 19 HB3 -0.01 -0.03 0.16 -0.04 3.20 3.28 1liqA1 HIS 19 HD2 0.20 -0.07 -0.05 -0.04 6.97 7.01 1liqA1 HIS 19 HE1 0.03 0.26 -0.36 -0.04 7.75 7.63 1liqA1 MET 20 H -0.04 0.66 0.12 -0.55 8.47 8.66 1liqA1 MET 20 HA -0.37 0.13 0.27 -0.75 4.52 3.79 1liqA1 MET 20 HB2 -0.05 0.01 0.04 -0.04 2.15 2.11 1liqA1 MET 20 HB3 -0.07 -0.01 0.00 -0.04 2.03 1.91 1liqA1 MET 20 HG2 0.01 0.05 -0.10 -0.04 2.63 2.56 1liqA1 MET 20 HG3 0.14 -0.07 0.04 -0.04 2.56 2.63 1liqA1 MET 20 HE3 0.04 0.02 -0.05 -0.04 2.10 2.07 1liqA1 THR 21 H -0.25 0.10 -0.89 -0.55 8.28 6.68 1liqA1 THR 21 HA -0.10 0.01 0.36 -0.75 4.39 3.91 1liqA1 THR 21 HB -0.14 0.25 0.15 -0.04 4.32 4.54 1liqA1 THR 21 HG23 -0.27 -0.04 -0.06 -0.04 1.22 0.81 1liqA1 HIS 22 H -0.46 0.35 -0.32 -0.55 8.41 7.43 1liqA1 HIS 22 HA -0.06 0.17 0.89 -0.75 4.63 4.87 1liqA1 HIS 22 HB2 -0.07 -0.07 0.05 -0.04 3.26 3.14 1liqA1 HIS 22 HB3 -0.06 -0.01 -0.06 -0.04 3.20 3.03 1liqA1 HIS 22 HD2 -0.14 0.04 -0.06 -0.04 6.97 6.77 1liqA1 HIS 22 HE1 0.07 -0.09 -0.08 -0.04 7.75 7.60 1liqA1 CYS 23 H -0.14 0.54 0.19 -0.55 8.50 8.54 1liqA1 CYS 23 HA 0.01 0.13 0.81 -0.75 4.58 4.77 1liqA1 CYS 23 HB2 -0.74 0.12 -0.13 -0.04 2.97 2.18 1liqA1 CYS 23 HB3 -0.29 0.06 -0.16 -0.04 2.97 2.54 1liqA1 GLN 24 H -0.01 0.13 0.12 -0.55 8.47 8.16 1liqA1 GLN 24 HA -0.03 0.15 0.87 -0.75 4.36 4.60 1liqA1 GLN 24 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 1liqA1 GLN 24 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 1liqA1 GLN 24 HG2 -0.01 0.10 -0.23 -0.04 2.40 2.21 1liqA1 GLN 24 HG3 -0.00 -0.00 0.02 -0.04 2.39 2.36 1liqA1 GLN 24 HE21 -0.01 0.05 -0.06 -0.04 6.97 6.91 1liqA1 GLN 24 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1liqA1 ALA 25 H -0.00 0.07 0.12 -0.55 8.40 8.04 1liqA1 ALA 25 HA 0.04 0.06 0.33 -0.75 4.34 4.02 1liqA1 ALA 25 HB3 0.13 0.05 -0.05 -0.04 1.41 1.50 1liqA1 GLY 26 H 0.01 -0.02 0.09 -0.55 8.43 7.97 1liqA1 GLY 26 HA2 0.01 0.12 0.40 -0.51 4.01 4.03 1liqA1 GLY 26 HA3 0.00 -0.08 0.42 -0.51 4.01 3.84 1liqA1 LYS 27 H 0.00 0.05 0.04 -0.55 8.42 7.96 1liqA1 LYS 27 HA 0.01 0.30 0.67 -0.75 4.32 4.54 1liqA1 LYS 27 HB2 0.01 0.06 -0.14 -0.04 1.87 1.75 1liqA1 LYS 27 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1liqA1 LYS 27 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1liqA1 LYS 27 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 1liqA1 LYS 27 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 1liqA1 LYS 27 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1liqA1 LYS 27 HE2 0.01 0.02 0.07 -0.04 2.99 3.05 1liqA1 LYS 27 HE3 0.01 0.03 0.03 -0.04 2.99 3.01