============================================================================= 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 -6.446 6.378 -4.452 -99.200 -91.000 HIS 19 0.900 -1.437 -0.477 2.012 -99.200 -91.000 HIS 22 0.900 -4.639 4.600 1.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1liqA9 GLU 1 HA 0.10 -0.14 0.22 -0.75 4.29 3.73 1liqA9 GLU 1 HB2 0.01 0.11 0.03 -0.04 2.09 2.20 1liqA9 GLU 1 HB3 -0.02 -0.15 -0.04 -0.04 1.99 1.74 1liqA9 GLU 1 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1liqA9 GLU 1 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 1liqA9 VAL 2 H -0.07 0.08 0.08 -0.55 8.24 7.78 1liqA9 VAL 2 HA -1.07 0.12 0.36 -0.75 4.13 2.78 1liqA9 VAL 2 HB -0.02 -0.02 -0.09 -0.04 2.12 1.95 1liqA9 VAL 2 HG13 -0.04 -0.07 -0.20 -0.04 0.97 0.62 1liqA9 VAL 2 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.64 1liqA9 ARG 3 H -0.10 0.04 -0.17 -0.55 8.46 7.68 1liqA9 ARG 3 HA -0.06 0.08 0.33 -0.75 4.34 3.94 1liqA9 ARG 3 HB2 -0.04 -0.08 0.08 -0.04 1.90 1.82 1liqA9 ARG 3 HB3 -0.03 0.08 -0.09 -0.04 1.80 1.71 1liqA9 ARG 3 HG2 -0.03 0.00 0.05 -0.04 1.67 1.66 1liqA9 ARG 3 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1liqA9 ARG 3 HD2 -0.02 0.07 -0.06 -0.04 3.22 3.17 1liqA9 ARG 3 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 1liqA9 ALA 4 H -0.11 0.11 -0.68 -0.55 8.40 7.18 1liqA9 ALA 4 HA -0.03 0.15 0.70 -0.75 4.34 4.40 1liqA9 ALA 4 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1liqA9 CYS 5 H -0.17 0.29 -0.42 -0.55 8.50 7.66 1liqA9 CYS 5 HA 0.02 0.10 0.51 -0.75 4.58 4.44 1liqA9 CYS 5 HB2 -0.54 0.01 0.14 -0.04 2.97 2.53 1liqA9 CYS 5 HB3 -0.10 0.05 0.08 -0.04 2.97 2.97 1liqA9 SER 6 H 0.04 0.10 0.15 -0.55 8.46 8.21 1liqA9 SER 6 HA 0.01 0.28 0.83 -0.75 4.49 4.85 1liqA9 SER 6 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 1liqA9 SER 6 HB3 0.01 -0.01 0.17 -0.04 3.93 4.06 1liqA9 LEU 7 H 0.03 0.05 -0.10 -0.55 8.37 7.81 1liqA9 LEU 7 HA 0.03 0.31 0.92 -0.75 4.35 4.85 1liqA9 LEU 7 HB2 0.08 -0.11 0.11 -0.04 1.64 1.68 1liqA9 LEU 7 HB3 0.04 -0.02 0.10 -0.04 1.64 1.71 1liqA9 LEU 7 HG 0.03 -0.04 -0.16 -0.04 1.64 1.42 1liqA9 LEU 7 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1liqA9 LEU 7 HD23 -0.02 0.03 0.01 -0.04 0.89 0.88 1liqA9 PRO 8 HA 0.02 0.18 0.45 -0.51 4.44 4.58 1liqA9 PRO 8 HB2 0.02 0.05 0.09 -0.04 2.28 2.39 1liqA9 PRO 8 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1liqA9 PRO 8 HG2 0.04 0.03 -0.03 -0.04 2.03 2.03 1liqA9 PRO 8 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1liqA9 PRO 8 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 1liqA9 PRO 8 HD3 0.02 0.26 0.24 -0.04 3.65 4.13 1liqA9 HIS 9 H 0.13 -0.04 -0.46 -0.55 8.41 7.49 1liqA9 HIS 9 HA 0.02 0.23 0.64 -0.75 4.63 4.77 1liqA9 HIS 9 HB2 -0.00 0.02 0.00 -0.04 3.26 3.24 1liqA9 HIS 9 HB3 0.01 -0.05 0.00 -0.04 3.20 3.11 1liqA9 HIS 9 HD2 0.12 -0.02 -0.37 -0.04 6.97 6.66 1liqA9 HIS 9 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 1liqA9 CYS 10 H 0.19 0.03 -0.11 -0.55 8.50 8.05 1liqA9 CYS 10 HA 0.25 0.09 0.36 -0.75 4.58 4.52 1liqA9 CYS 10 HB2 0.10 0.12 0.01 -0.04 2.97 3.15 1liqA9 CYS 10 HB3 0.26 -0.08 0.02 -0.04 2.97 3.13 1liqA9 ARG 11 H 0.05 0.19 -0.37 -0.55 8.46 7.78 1liqA9 ARG 11 HA -0.00 -0.06 0.33 -0.75 4.34 3.85 1liqA9 ARG 11 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 1liqA9 ARG 11 HB3 -0.00 0.03 0.05 -0.04 1.80 1.83 1liqA9 ARG 11 HG2 -0.02 0.04 -0.08 -0.04 1.67 1.57 1liqA9 ARG 11 HG3 -0.01 0.05 -0.05 -0.04 1.67 1.61 1liqA9 ARG 11 HD2 -0.02 -0.11 -0.11 -0.04 3.22 2.94 1liqA9 ARG 11 HD3 -0.03 0.05 -0.08 -0.04 3.22 3.12 1liqA9 THR 12 H 0.01 0.09 0.21 -0.55 8.28 8.03 1liqA9 THR 12 HA -0.01 0.28 0.85 -0.75 4.39 4.74 1liqA9 THR 12 HB 0.00 -0.22 0.16 -0.04 4.32 4.22 1liqA9 THR 12 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.10 1liqA9 MET 13 H 0.00 0.10 0.20 -0.55 8.47 8.23 1liqA9 MET 13 HA -0.00 0.32 0.90 -0.75 4.52 4.98 1liqA9 MET 13 HB2 0.00 -0.06 0.10 -0.04 2.15 2.16 1liqA9 MET 13 HB3 0.00 0.03 0.15 -0.04 2.03 2.17 1liqA9 MET 13 HG2 -0.01 0.03 -0.22 -0.04 2.63 2.39 1liqA9 MET 13 HG3 -0.00 0.01 -0.00 -0.04 2.56 2.52 1liqA9 MET 13 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 1liqA9 LYS 14 H 0.00 0.03 0.00 -0.55 8.42 7.90 1liqA9 LYS 14 HA -0.01 0.02 0.23 -0.75 4.32 3.81 1liqA9 LYS 14 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.90 1liqA9 LYS 14 HB3 -0.01 0.08 -0.43 -0.04 1.79 1.40 1liqA9 LYS 14 HG2 0.00 0.10 0.10 -0.04 1.46 1.62 1liqA9 LYS 14 HG3 -0.00 -0.15 0.19 -0.04 1.46 1.46 1liqA9 LYS 14 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1liqA9 LYS 14 HD3 -0.00 0.12 0.08 -0.04 1.68 1.84 1liqA9 LYS 14 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 1liqA9 LYS 14 HE3 -0.00 -0.08 0.06 -0.04 2.99 2.93 1liqA9 ASN 15 H 0.01 0.03 -0.10 -0.55 8.53 7.92 1liqA9 ASN 15 HA 0.01 0.15 0.44 -0.75 4.76 4.61 1liqA9 ASN 15 HB2 0.01 -0.07 0.16 -0.04 2.88 2.94 1liqA9 ASN 15 HB3 0.01 0.12 0.09 -0.04 2.79 2.97 1liqA9 ASN 15 HD21 0.02 0.04 0.08 -0.04 7.03 7.12 1liqA9 ASN 15 HD22 0.03 0.14 0.09 -0.04 7.74 7.96 1liqA9 VAL 16 H 0.02 0.71 0.46 -0.55 8.24 8.87 1liqA9 VAL 16 HA 0.08 -0.09 0.40 -0.75 4.13 3.77 1liqA9 VAL 16 HB 0.02 0.05 0.14 -0.04 2.12 2.29 1liqA9 VAL 16 HG13 0.08 0.01 0.06 -0.04 0.97 1.08 1liqA9 VAL 16 HG23 0.01 0.03 0.17 -0.04 0.95 1.12 1liqA9 LEU 17 H 0.01 0.12 -0.22 -0.55 8.37 7.74 1liqA9 LEU 17 HA -0.02 0.11 0.37 -0.75 4.35 4.06 1liqA9 LEU 17 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 1liqA9 LEU 17 HB3 -0.02 0.08 -0.01 -0.04 1.64 1.65 1liqA9 LEU 17 HG -0.00 0.02 0.03 -0.04 1.64 1.65 1liqA9 LEU 17 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1liqA9 LEU 17 HD23 -0.01 0.02 0.00 -0.04 0.89 0.87 1liqA9 ASN 18 H -0.01 0.19 -0.35 -0.55 8.53 7.81 1liqA9 ASN 18 HA -0.10 0.12 0.49 -0.75 4.76 4.52 1liqA9 ASN 18 HB2 0.00 -0.07 0.16 -0.04 2.88 2.93 1liqA9 ASN 18 HB3 0.00 0.03 -0.04 -0.04 2.79 2.74 1liqA9 ASN 18 HD21 0.08 0.01 -0.02 -0.04 7.03 7.06 1liqA9 ASN 18 HD22 0.05 0.01 0.00 -0.04 7.74 7.77 1liqA9 HIS 19 H 0.02 0.25 -0.20 -0.55 8.41 7.94 1liqA9 HIS 19 HA -0.43 0.11 0.55 -0.75 4.63 4.11 1liqA9 HIS 19 HB2 0.06 -0.04 0.03 -0.04 3.26 3.27 1liqA9 HIS 19 HB3 -0.02 -0.06 0.17 -0.04 3.20 3.24 1liqA9 HIS 19 HD2 0.22 -0.07 -0.04 -0.04 6.97 7.03 1liqA9 HIS 19 HE1 0.03 0.24 -0.34 -0.04 7.75 7.64 1liqA9 MET 20 H -0.02 0.66 0.16 -0.55 8.47 8.73 1liqA9 MET 20 HA -0.32 0.23 0.39 -0.75 4.52 4.05 1liqA9 MET 20 HB2 -0.03 0.05 0.09 -0.04 2.15 2.22 1liqA9 MET 20 HB3 -0.05 -0.01 0.00 -0.04 2.03 1.93 1liqA9 MET 20 HG2 -0.01 0.07 0.01 -0.04 2.63 2.66 1liqA9 MET 20 HG3 0.13 -0.05 0.03 -0.04 2.56 2.63 1liqA9 MET 20 HE3 0.05 0.02 -0.03 -0.04 2.10 2.10 1liqA9 THR 21 H -0.22 0.11 -0.89 -0.55 8.28 6.73 1liqA9 THR 21 HA -0.08 0.03 0.42 -0.75 4.39 4.00 1liqA9 THR 21 HB -0.16 0.14 0.11 -0.04 4.32 4.36 1liqA9 THR 21 HG23 -0.08 -0.02 -0.11 -0.04 1.22 0.98 1liqA9 HIS 22 H -0.32 0.47 -0.29 -0.55 8.41 7.72 1liqA9 HIS 22 HA -0.06 0.15 0.83 -0.75 4.63 4.79 1liqA9 HIS 22 HB2 -0.06 -0.07 0.11 -0.04 3.26 3.20 1liqA9 HIS 22 HB3 -0.05 -0.00 -0.09 -0.04 3.20 3.01 1liqA9 HIS 22 HD2 -0.15 0.11 -0.21 -0.04 6.97 6.67 1liqA9 HIS 22 HE1 0.06 -0.09 -0.11 -0.04 7.75 7.57 1liqA9 CYS 23 H -0.12 0.39 0.15 -0.55 8.50 8.37 1liqA9 CYS 23 HA -0.01 0.12 0.97 -0.75 4.58 4.90 1liqA9 CYS 23 HB2 -0.74 0.08 -0.10 -0.04 2.97 2.17 1liqA9 CYS 23 HB3 -0.28 0.11 -0.14 -0.04 2.97 2.62 1liqA9 GLN 24 H -0.01 0.10 0.11 -0.55 8.47 8.13 1liqA9 GLN 24 HA -0.03 0.18 0.77 -0.75 4.36 4.53 1liqA9 GLN 24 HB2 -0.00 -0.11 0.13 -0.04 2.15 2.13 1liqA9 GLN 24 HB3 -0.01 0.06 0.00 -0.04 2.02 2.03 1liqA9 GLN 24 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42 1liqA9 GLN 24 HG3 0.01 0.04 -0.16 -0.04 2.39 2.24 1liqA9 GLN 24 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 1liqA9 GLN 24 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1liqA9 ALA 25 H 0.01 0.07 0.13 -0.55 8.40 8.06 1liqA9 ALA 25 HA 0.02 -0.00 0.27 -0.75 4.34 3.87 1liqA9 ALA 25 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1liqA9 GLY 26 H 0.02 -0.08 -0.04 -0.55 8.43 7.78 1liqA9 GLY 26 HA2 0.06 0.29 0.49 -0.51 4.01 4.34 1liqA9 GLY 26 HA3 0.03 -0.08 0.33 -0.51 4.01 3.77 1liqA9 LYS 27 H 0.01 0.05 0.03 -0.55 8.42 7.96 1liqA9 LYS 27 HA 0.01 0.20 0.37 -0.75 4.32 4.16 1liqA9 LYS 27 HB2 0.02 0.05 -0.35 -0.04 1.87 1.55 1liqA9 LYS 27 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1liqA9 LYS 27 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1liqA9 LYS 27 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 1liqA9 LYS 27 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1liqA9 LYS 27 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1liqA9 LYS 27 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1liqA9 LYS 27 HE3 0.01 0.02 0.00 -0.04 2.99 2.98