============================================================================= 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 -6.253 6.121 -4.520 -99.200 -91.000 HIS 19 0.900 -1.206 -0.463 2.064 -99.200 -91.000 HIS 22 0.900 -4.561 4.559 1.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1liqA13 GLU 1 HA 0.15 -0.09 0.25 -0.75 4.29 3.83 1liqA13 GLU 1 HB2 0.04 0.09 0.05 -0.04 2.09 2.22 1liqA13 GLU 1 HB3 -0.00 -0.13 -0.06 -0.04 1.99 1.75 1liqA13 GLU 1 HG2 0.04 -0.05 0.07 -0.04 2.34 2.37 1liqA13 GLU 1 HG3 0.04 0.06 0.05 -0.04 2.34 2.45 1liqA13 VAL 2 H -0.06 0.11 0.12 -0.55 8.24 7.86 1liqA13 VAL 2 HA -0.95 0.07 0.36 -0.75 4.13 2.86 1liqA13 VAL 2 HB -0.08 -0.06 -0.04 -0.04 2.12 1.90 1liqA13 VAL 2 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 1liqA13 VAL 2 HG23 -0.07 -0.02 -0.14 -0.04 0.95 0.69 1liqA13 ARG 3 H -0.08 0.04 -0.19 -0.55 8.46 7.67 1liqA13 ARG 3 HA -0.05 0.10 0.32 -0.75 4.34 3.96 1liqA13 ARG 3 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.86 1liqA13 ARG 3 HB3 -0.03 0.02 -0.06 -0.04 1.80 1.69 1liqA13 ARG 3 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.59 1liqA13 ARG 3 HG3 -0.02 0.07 0.07 -0.04 1.67 1.75 1liqA13 ARG 3 HD2 -0.02 0.04 0.03 -0.04 3.22 3.23 1liqA13 ARG 3 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 1liqA13 ALA 4 H -0.09 0.22 -0.74 -0.55 8.40 7.24 1liqA13 ALA 4 HA -0.02 0.18 0.78 -0.75 4.34 4.53 1liqA13 ALA 4 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1liqA13 CYS 5 H -0.16 0.29 -0.22 -0.55 8.50 7.85 1liqA13 CYS 5 HA 0.03 0.06 0.49 -0.75 4.58 4.41 1liqA13 CYS 5 HB2 -0.56 0.01 0.08 -0.04 2.97 2.46 1liqA13 CYS 5 HB3 -0.13 0.08 0.03 -0.04 2.97 2.91 1liqA13 SER 6 H 0.04 0.09 0.13 -0.55 8.46 8.17 1liqA13 SER 6 HA 0.00 0.28 0.80 -0.75 4.49 4.82 1liqA13 SER 6 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 1liqA13 SER 6 HB3 0.01 0.09 -0.05 -0.04 3.93 3.94 1liqA13 LEU 7 H 0.03 0.07 -0.10 -0.55 8.37 7.83 1liqA13 LEU 7 HA 0.03 0.32 0.92 -0.75 4.35 4.87 1liqA13 LEU 7 HB2 0.08 -0.09 0.15 -0.04 1.64 1.74 1liqA13 LEU 7 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 1liqA13 LEU 7 HG 0.03 -0.04 -0.17 -0.04 1.64 1.42 1liqA13 LEU 7 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 1liqA13 LEU 7 HD23 -0.02 0.04 0.01 -0.04 0.89 0.87 1liqA13 PRO 8 HA 0.02 0.14 0.28 -0.51 4.44 4.37 1liqA13 PRO 8 HB2 0.03 0.02 -0.06 -0.04 2.28 2.23 1liqA13 PRO 8 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1liqA13 PRO 8 HG2 0.02 0.05 0.07 -0.04 2.03 2.12 1liqA13 PRO 8 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 1liqA13 PRO 8 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 1liqA13 PRO 8 HD3 0.02 0.34 0.28 -0.04 3.65 4.26 1liqA13 HIS 9 H 0.13 0.04 -0.52 -0.55 8.41 7.51 1liqA13 HIS 9 HA 0.02 0.16 0.44 -0.75 4.63 4.50 1liqA13 HIS 9 HB2 -0.01 0.03 0.04 -0.04 3.26 3.29 1liqA13 HIS 9 HB3 0.00 -0.05 0.03 -0.04 3.20 3.14 1liqA13 HIS 9 HD2 0.12 -0.03 -0.31 -0.04 6.97 6.70 1liqA13 HIS 9 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1liqA13 CYS 10 H 0.19 0.12 -0.10 -0.55 8.50 8.16 1liqA13 CYS 10 HA 0.25 0.06 0.36 -0.75 4.58 4.49 1liqA13 CYS 10 HB2 0.10 0.12 -0.01 -0.04 2.97 3.14 1liqA13 CYS 10 HB3 0.25 -0.08 0.07 -0.04 2.97 3.17 1liqA13 ARG 11 H 0.05 0.18 -0.88 -0.55 8.46 7.26 1liqA13 ARG 11 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1liqA13 ARG 11 HB2 0.00 0.04 -0.09 -0.04 1.90 1.81 1liqA13 ARG 11 HB3 0.00 0.11 -0.01 -0.04 1.80 1.87 1liqA13 ARG 11 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1liqA13 ARG 11 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.59 1liqA13 ARG 11 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 1liqA13 ARG 11 HD3 -0.01 0.07 0.03 -0.04 3.22 3.28 1liqA13 THR 12 H 0.02 0.15 -0.85 -0.55 8.28 7.04 1liqA13 THR 12 HA -0.03 0.14 0.43 -0.75 4.39 4.18 1liqA13 THR 12 HB -0.01 -0.26 0.18 -0.04 4.32 4.19 1liqA13 THR 12 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 1liqA13 MET 13 H 0.00 0.00 0.08 -0.55 8.47 8.01 1liqA13 MET 13 HA -0.01 0.33 0.85 -0.75 4.52 4.94 1liqA13 MET 13 HB2 0.00 -0.08 0.05 -0.04 2.15 2.08 1liqA13 MET 13 HB3 -0.00 0.02 0.12 -0.04 2.03 2.13 1liqA13 MET 13 HG2 -0.01 0.08 -0.30 -0.04 2.63 2.35 1liqA13 MET 13 HG3 -0.00 -0.01 -0.04 -0.04 2.56 2.46 1liqA13 MET 13 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.05 1liqA13 LYS 14 H 0.01 0.10 -0.09 -0.55 8.42 7.88 1liqA13 LYS 14 HA -0.01 0.11 0.23 -0.75 4.32 3.90 1liqA13 LYS 14 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.86 1liqA13 LYS 14 HB3 -0.01 0.08 -0.47 -0.04 1.79 1.36 1liqA13 LYS 14 HG2 -0.00 0.09 0.09 -0.04 1.46 1.60 1liqA13 LYS 14 HG3 -0.00 -0.16 0.18 -0.04 1.46 1.43 1liqA13 LYS 14 HD2 -0.00 0.06 -0.01 -0.04 1.69 1.69 1liqA13 LYS 14 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.65 1liqA13 LYS 14 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1liqA13 LYS 14 HE3 -0.01 -0.09 0.05 -0.04 2.99 2.91 1liqA13 ASN 15 H 0.02 0.02 -0.13 -0.55 8.53 7.89 1liqA13 ASN 15 HA 0.01 0.15 0.42 -0.75 4.76 4.59 1liqA13 ASN 15 HB2 0.01 -0.08 0.15 -0.04 2.88 2.93 1liqA13 ASN 15 HB3 0.01 0.12 0.08 -0.04 2.79 2.96 1liqA13 ASN 15 HD21 0.02 0.08 0.04 -0.04 7.03 7.13 1liqA13 ASN 15 HD22 0.04 0.08 0.05 -0.04 7.74 7.87 1liqA13 VAL 16 H 0.02 0.67 0.48 -0.55 8.24 8.86 1liqA13 VAL 16 HA 0.08 -0.07 0.40 -0.75 4.13 3.78 1liqA13 VAL 16 HB 0.03 0.04 0.15 -0.04 2.12 2.29 1liqA13 VAL 16 HG13 0.07 -0.02 0.09 -0.04 0.97 1.07 1liqA13 VAL 16 HG23 0.01 0.04 0.19 -0.04 0.95 1.15 1liqA13 LEU 17 H 0.01 0.12 -0.22 -0.55 8.37 7.74 1liqA13 LEU 17 HA -0.01 0.11 0.39 -0.75 4.35 4.08 1liqA13 LEU 17 HB2 -0.00 -0.05 0.05 -0.04 1.64 1.60 1liqA13 LEU 17 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.63 1liqA13 LEU 17 HG 0.00 -0.05 0.03 -0.04 1.64 1.59 1liqA13 LEU 17 HD13 -0.00 0.01 0.01 -0.04 0.93 0.92 1liqA13 LEU 17 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 1liqA13 ASN 18 H -0.00 0.22 -0.31 -0.55 8.53 7.89 1liqA13 ASN 18 HA -0.09 0.12 0.50 -0.75 4.76 4.54 1liqA13 ASN 18 HB2 0.01 -0.07 0.16 -0.04 2.88 2.94 1liqA13 ASN 18 HB3 0.02 0.00 -0.03 -0.04 2.79 2.74 1liqA13 ASN 18 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.83 1liqA13 ASN 18 HD22 0.00 0.03 -0.01 -0.04 7.74 7.73 1liqA13 HIS 19 H 0.03 0.31 -0.20 -0.55 8.41 8.00 1liqA13 HIS 19 HA -0.34 0.09 0.54 -0.75 4.63 4.16 1liqA13 HIS 19 HB2 0.07 -0.02 0.04 -0.04 3.26 3.31 1liqA13 HIS 19 HB3 -0.01 -0.02 0.17 -0.04 3.20 3.30 1liqA13 HIS 19 HD2 0.21 -0.05 -0.04 -0.04 6.97 7.05 1liqA13 HIS 19 HE1 0.03 0.23 -0.30 -0.04 7.75 7.67 1liqA13 MET 20 H -0.04 0.64 0.13 -0.55 8.47 8.65 1liqA13 MET 20 HA -0.36 0.05 0.23 -0.75 4.52 3.69 1liqA13 MET 20 HB2 0.00 -0.01 0.12 -0.04 2.15 2.21 1liqA13 MET 20 HB3 -0.06 0.05 -0.04 -0.04 2.03 1.93 1liqA13 MET 20 HG2 -0.05 0.07 0.04 -0.04 2.63 2.64 1liqA13 MET 20 HG3 -0.05 -0.01 0.01 -0.04 2.56 2.47 1liqA13 MET 20 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 1liqA13 THR 21 H -0.24 0.09 -0.89 -0.55 8.28 6.70 1liqA13 THR 21 HA -0.09 0.03 0.39 -0.75 4.39 3.96 1liqA13 THR 21 HB -0.13 0.25 0.16 -0.04 4.32 4.56 1liqA13 THR 21 HG23 -0.23 -0.04 -0.05 -0.04 1.22 0.86 1liqA13 HIS 22 H -0.40 0.37 -0.29 -0.55 8.41 7.54 1liqA13 HIS 22 HA -0.06 0.17 0.90 -0.75 4.63 4.89 1liqA13 HIS 22 HB2 -0.06 -0.07 0.09 -0.04 3.26 3.19 1liqA13 HIS 22 HB3 -0.05 -0.01 -0.05 -0.04 3.20 3.04 1liqA13 HIS 22 HD2 -0.14 0.06 -0.12 -0.04 6.97 6.73 1liqA13 HIS 22 HE1 0.07 -0.11 -0.08 -0.04 7.75 7.59 1liqA13 CYS 23 H -0.13 0.42 0.16 -0.55 8.50 8.41 1liqA13 CYS 23 HA 0.00 0.18 0.86 -0.75 4.58 4.86 1liqA13 CYS 23 HB2 -0.74 0.12 -0.12 -0.04 2.97 2.18 1liqA13 CYS 23 HB3 -0.29 -0.07 -0.03 -0.04 2.97 2.54 1liqA13 GLN 24 H -0.01 0.15 0.05 -0.55 8.47 8.11 1liqA13 GLN 24 HA -0.03 0.03 0.45 -0.75 4.36 4.05 1liqA13 GLN 24 HB2 -0.00 -0.05 -0.06 -0.04 2.15 2.00 1liqA13 GLN 24 HB3 -0.02 0.25 0.02 -0.04 2.02 2.22 1liqA13 GLN 24 HG2 -0.01 0.02 -0.38 -0.04 2.40 1.99 1liqA13 GLN 24 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1liqA13 GLN 24 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1liqA13 GLN 24 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.60 1liqA13 ALA 25 H 0.04 0.19 0.06 -0.55 8.40 8.14 1liqA13 ALA 25 HA 0.03 0.05 0.43 -0.75 4.34 4.10 1liqA13 ALA 25 HB3 0.08 0.04 -0.13 -0.04 1.41 1.35 1liqA13 GLY 26 H 0.02 0.20 0.04 -0.55 8.43 8.14 1liqA13 GLY 26 HA2 0.02 0.05 0.39 -0.51 4.01 3.95 1liqA13 GLY 26 HA3 0.02 0.18 0.76 -0.51 4.01 4.46 1liqA13 LYS 27 H 0.02 0.31 -0.22 -0.55 8.42 7.98 1liqA13 LYS 27 HA 0.01 0.24 0.66 -0.75 4.32 4.48 1liqA13 LYS 27 HB2 0.01 -0.01 -0.14 -0.04 1.87 1.68 1liqA13 LYS 27 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1liqA13 LYS 27 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1liqA13 LYS 27 HG3 0.01 0.05 0.06 -0.04 1.46 1.53 1liqA13 LYS 27 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1liqA13 LYS 27 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1liqA13 LYS 27 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1liqA13 LYS 27 HE3 0.01 0.06 -0.06 -0.04 2.99 2.95