============================================================================= 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 -6.268 6.528 -4.558 -99.200 -91.000 HIS 19 0.900 -1.558 -0.639 1.734 -99.200 -91.000 HIS 22 0.900 -4.725 4.484 1.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1liqA10 GLU 1 HA 0.11 -0.15 0.22 -0.75 4.29 3.72 1liqA10 GLU 1 HB2 0.02 0.13 0.05 -0.04 2.09 2.26 1liqA10 GLU 1 HB3 -0.02 -0.17 -0.03 -0.04 1.99 1.73 1liqA10 GLU 1 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 1liqA10 GLU 1 HG3 0.04 0.06 0.03 -0.04 2.34 2.42 1liqA10 VAL 2 H -0.08 0.09 0.09 -0.55 8.24 7.79 1liqA10 VAL 2 HA -0.99 0.12 0.37 -0.75 4.13 2.88 1liqA10 VAL 2 HB -0.07 -0.06 -0.10 -0.04 2.12 1.85 1liqA10 VAL 2 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 1liqA10 VAL 2 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.73 1liqA10 ARG 3 H -0.10 0.02 -0.22 -0.55 8.46 7.62 1liqA10 ARG 3 HA -0.06 0.11 0.39 -0.75 4.34 4.03 1liqA10 ARG 3 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.81 1liqA10 ARG 3 HB3 -0.03 0.08 -0.04 -0.04 1.80 1.77 1liqA10 ARG 3 HG2 -0.02 0.06 0.03 -0.04 1.67 1.69 1liqA10 ARG 3 HG3 -0.03 -0.08 0.01 -0.04 1.67 1.53 1liqA10 ARG 3 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1liqA10 ARG 3 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1liqA10 ALA 4 H -0.09 0.13 -0.53 -0.55 8.40 7.37 1liqA10 ALA 4 HA -0.02 0.15 0.71 -0.75 4.34 4.43 1liqA10 ALA 4 HB3 0.00 -0.01 0.04 -0.04 1.41 1.41 1liqA10 CYS 5 H -0.15 0.13 -0.49 -0.55 8.50 7.44 1liqA10 CYS 5 HA 0.04 0.11 0.51 -0.75 4.58 4.48 1liqA10 CYS 5 HB2 -0.48 0.03 0.11 -0.04 2.97 2.59 1liqA10 CYS 5 HB3 -0.10 0.08 0.05 -0.04 2.97 2.95 1liqA10 SER 6 H 0.04 0.11 0.14 -0.55 8.46 8.21 1liqA10 SER 6 HA 0.01 0.27 0.84 -0.75 4.49 4.85 1liqA10 SER 6 HB2 0.01 -0.03 0.19 -0.04 3.95 4.08 1liqA10 SER 6 HB3 0.01 0.08 0.00 -0.04 3.93 3.98 1liqA10 LEU 7 H 0.04 0.06 -0.07 -0.55 8.37 7.85 1liqA10 LEU 7 HA 0.03 0.31 0.92 -0.75 4.35 4.85 1liqA10 LEU 7 HB2 0.08 -0.10 0.11 -0.04 1.64 1.69 1liqA10 LEU 7 HB3 0.04 -0.05 0.10 -0.04 1.64 1.69 1liqA10 LEU 7 HG 0.03 -0.04 -0.16 -0.04 1.64 1.43 1liqA10 LEU 7 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1liqA10 LEU 7 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 1liqA10 PRO 8 HA 0.02 0.17 0.45 -0.51 4.44 4.57 1liqA10 PRO 8 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 1liqA10 PRO 8 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 1liqA10 PRO 8 HG2 0.05 0.03 0.00 -0.04 2.03 2.06 1liqA10 PRO 8 HG3 0.02 0.07 0.07 -0.04 2.03 2.16 1liqA10 PRO 8 HD2 0.04 0.04 0.23 -0.04 3.68 3.96 1liqA10 PRO 8 HD3 0.02 0.27 0.24 -0.04 3.65 4.14 1liqA10 HIS 9 H 0.13 0.03 -0.31 -0.55 8.41 7.71 1liqA10 HIS 9 HA 0.02 0.20 0.52 -0.75 4.63 4.61 1liqA10 HIS 9 HB2 -0.00 0.02 0.04 -0.04 3.26 3.28 1liqA10 HIS 9 HB3 0.00 -0.06 0.02 -0.04 3.20 3.13 1liqA10 HIS 9 HD2 0.12 -0.03 -0.37 -0.04 6.97 6.65 1liqA10 HIS 9 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1liqA10 CYS 10 H 0.19 0.05 -0.14 -0.55 8.50 8.05 1liqA10 CYS 10 HA 0.24 0.06 0.31 -0.75 4.58 4.43 1liqA10 CYS 10 HB2 0.10 0.13 -0.02 -0.04 2.97 3.13 1liqA10 CYS 10 HB3 0.23 -0.09 0.03 -0.04 2.97 3.09 1liqA10 ARG 11 H 0.05 0.12 -0.65 -0.55 8.46 7.43 1liqA10 ARG 11 HA -0.00 -0.03 0.38 -0.75 4.34 3.94 1liqA10 ARG 11 HB2 0.00 0.11 0.04 -0.04 1.90 2.01 1liqA10 ARG 11 HB3 0.01 0.07 0.12 -0.04 1.80 1.96 1liqA10 ARG 11 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.48 1liqA10 ARG 11 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.60 1liqA10 ARG 11 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1liqA10 ARG 11 HD3 -0.00 0.02 0.04 -0.04 3.22 3.23 1liqA10 THR 12 H 0.01 0.12 0.17 -0.55 8.28 8.02 1liqA10 THR 12 HA -0.01 0.24 0.74 -0.75 4.39 4.61 1liqA10 THR 12 HB 0.01 -0.18 0.11 -0.04 4.32 4.22 1liqA10 THR 12 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 1liqA10 MET 13 H 0.01 0.17 0.14 -0.55 8.47 8.24 1liqA10 MET 13 HA -0.00 0.29 0.81 -0.75 4.52 4.86 1liqA10 MET 13 HB2 0.01 -0.06 0.12 -0.04 2.15 2.17 1liqA10 MET 13 HB3 0.00 0.04 0.19 -0.04 2.03 2.22 1liqA10 MET 13 HG2 -0.00 0.09 -0.11 -0.04 2.63 2.57 1liqA10 MET 13 HG3 -0.00 0.00 0.00 -0.04 2.56 2.52 1liqA10 MET 13 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1liqA10 LYS 14 H 0.00 0.07 -0.37 -0.55 8.42 7.57 1liqA10 LYS 14 HA -0.01 0.06 0.23 -0.75 4.32 3.84 1liqA10 LYS 14 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.89 1liqA10 LYS 14 HB3 -0.01 0.08 -0.12 -0.04 1.79 1.70 1liqA10 LYS 14 HG2 -0.00 0.07 -0.34 -0.04 1.46 1.14 1liqA10 LYS 14 HG3 -0.00 -0.01 0.13 -0.04 1.46 1.54 1liqA10 LYS 14 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.63 1liqA10 LYS 14 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 1liqA10 LYS 14 HE2 -0.00 0.05 0.02 -0.04 2.99 3.02 1liqA10 LYS 14 HE3 -0.00 -0.10 0.08 -0.04 2.99 2.93 1liqA10 ASN 15 H 0.02 0.05 -0.38 -0.55 8.53 7.67 1liqA10 ASN 15 HA 0.01 0.17 0.46 -0.75 4.76 4.65 1liqA10 ASN 15 HB2 0.01 -0.09 0.15 -0.04 2.88 2.91 1liqA10 ASN 15 HB3 0.01 0.13 0.07 -0.04 2.79 2.96 1liqA10 ASN 15 HD21 0.02 0.06 0.04 -0.04 7.03 7.11 1liqA10 ASN 15 HD22 0.05 0.11 0.03 -0.04 7.74 7.88 1liqA10 VAL 16 H 0.02 0.72 0.42 -0.55 8.24 8.86 1liqA10 VAL 16 HA 0.09 -0.06 0.36 -0.75 4.13 3.77 1liqA10 VAL 16 HB 0.02 0.04 0.12 -0.04 2.12 2.26 1liqA10 VAL 16 HG13 0.08 0.01 0.03 -0.04 0.97 1.05 1liqA10 VAL 16 HG23 0.01 0.03 0.18 -0.04 0.95 1.12 1liqA10 LEU 17 H 0.01 0.13 -0.28 -0.55 8.37 7.68 1liqA10 LEU 17 HA -0.02 0.09 0.36 -0.75 4.35 4.03 1liqA10 LEU 17 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.60 1liqA10 LEU 17 HB3 -0.02 0.08 -0.04 -0.04 1.64 1.62 1liqA10 LEU 17 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 1liqA10 LEU 17 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1liqA10 LEU 17 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 1liqA10 ASN 18 H -0.01 0.25 -0.29 -0.55 8.53 7.93 1liqA10 ASN 18 HA -0.10 0.12 0.49 -0.75 4.76 4.52 1liqA10 ASN 18 HB2 0.00 -0.06 0.16 -0.04 2.88 2.94 1liqA10 ASN 18 HB3 0.01 0.02 -0.05 -0.04 2.79 2.72 1liqA10 ASN 18 HD21 -0.00 -0.07 -0.02 -0.04 7.03 6.90 1liqA10 ASN 18 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1liqA10 HIS 19 H 0.02 0.35 -0.15 -0.55 8.41 8.08 1liqA10 HIS 19 HA -0.42 0.11 0.50 -0.75 4.63 4.07 1liqA10 HIS 19 HB2 0.06 -0.01 0.00 -0.04 3.26 3.27 1liqA10 HIS 19 HB3 -0.02 -0.06 0.10 -0.04 3.20 3.17 1liqA10 HIS 19 HD2 0.21 -0.07 -0.05 -0.04 6.97 7.02 1liqA10 HIS 19 HE1 0.03 0.34 -0.26 -0.04 7.75 7.82 1liqA10 MET 20 H -0.02 0.74 0.14 -0.55 8.47 8.79 1liqA10 MET 20 HA -0.33 0.02 0.37 -0.75 4.52 3.83 1liqA10 MET 20 HB2 -0.03 0.13 0.07 -0.04 2.15 2.28 1liqA10 MET 20 HB3 -0.06 -0.03 -0.02 -0.04 2.03 1.89 1liqA10 MET 20 HG2 -0.00 0.13 -0.13 -0.04 2.63 2.58 1liqA10 MET 20 HG3 0.11 -0.04 -0.01 -0.04 2.56 2.58 1liqA10 MET 20 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.05 1liqA10 THR 21 H -0.23 0.16 -0.93 -0.55 8.28 6.74 1liqA10 THR 21 HA -0.08 0.03 0.41 -0.75 4.39 3.99 1liqA10 THR 21 HB -0.17 0.14 0.12 -0.04 4.32 4.37 1liqA10 THR 21 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.98 1liqA10 HIS 22 H -0.34 0.44 -0.28 -0.55 8.41 7.69 1liqA10 HIS 22 HA -0.06 0.18 0.84 -0.75 4.63 4.83 1liqA10 HIS 22 HB2 -0.07 -0.05 0.10 -0.04 3.26 3.21 1liqA10 HIS 22 HB3 -0.05 -0.00 -0.09 -0.04 3.20 3.01 1liqA10 HIS 22 HD2 -0.15 0.09 -0.18 -0.04 6.97 6.69 1liqA10 HIS 22 HE1 0.05 -0.09 -0.12 -0.04 7.75 7.55 1liqA10 CYS 23 H -0.13 0.28 0.19 -0.55 8.50 8.30 1liqA10 CYS 23 HA -0.00 0.16 0.93 -0.75 4.58 4.92 1liqA10 CYS 23 HB2 -0.75 0.04 -0.09 -0.04 2.97 2.13 1liqA10 CYS 23 HB3 -0.28 0.15 -0.09 -0.04 2.97 2.71 1liqA10 GLN 24 H -0.20 -0.06 0.13 -0.55 8.47 7.79 1liqA10 GLN 24 HA -0.07 -0.02 0.35 -0.75 4.36 3.86 1liqA10 GLN 24 HB2 -0.02 -0.21 0.15 -0.04 2.15 2.02 1liqA10 GLN 24 HB3 -0.04 0.09 -0.10 -0.04 2.02 1.93 1liqA10 GLN 24 HG2 -0.02 0.04 -0.66 -0.04 2.40 1.72 1liqA10 GLN 24 HG3 -0.01 0.10 -0.17 -0.04 2.39 2.26 1liqA10 GLN 24 HE21 -0.00 0.06 -0.08 -0.04 6.97 6.91 1liqA10 GLN 24 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.55 1liqA10 ALA 25 H -0.01 0.00 0.11 -0.55 8.40 7.96 1liqA10 ALA 25 HA 0.01 -0.05 0.35 -0.75 4.34 3.89 1liqA10 ALA 25 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 1liqA10 GLY 26 H 0.01 -0.00 0.03 -0.55 8.43 7.93 1liqA10 GLY 26 HA2 0.03 0.26 0.76 -0.51 4.01 4.55 1liqA10 GLY 26 HA3 0.03 -0.03 0.25 -0.51 4.01 3.75 1liqA10 LYS 27 H 0.01 0.06 0.06 -0.55 8.42 8.00 1liqA10 LYS 27 HA 0.01 0.16 0.29 -0.75 4.32 4.02 1liqA10 LYS 27 HB2 0.01 0.09 -0.44 -0.04 1.87 1.49 1liqA10 LYS 27 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1liqA10 LYS 27 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1liqA10 LYS 27 HG3 0.01 0.04 0.12 -0.04 1.46 1.58 1liqA10 LYS 27 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1liqA10 LYS 27 HD3 0.01 -0.03 0.00 -0.04 1.68 1.61 1liqA10 LYS 27 HE2 0.01 0.06 0.04 -0.04 2.99 3.05 1liqA10 LYS 27 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95