============================================================================= 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 6 0.900 -4.493 -7.925 -5.435 -99.200 -91.000 TYR 11 0.840 4.113 1.008 7.673 -99.200 -91.000 TYR 26 0.840 7.621 -6.548 6.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA23 ALA 1 HA -0.01 -0.14 0.22 -0.75 4.34 3.66 1x5vA23 ALA 1 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 1x5vA23 CYS 2 H -0.02 0.02 0.06 -0.55 8.50 8.02 1x5vA23 CYS 2 HA -0.02 0.24 0.61 -0.75 4.58 4.66 1x5vA23 CYS 2 HB2 -0.02 0.04 -0.19 -0.04 2.97 2.76 1x5vA23 CYS 2 HB3 -0.01 0.01 0.03 -0.04 2.97 2.96 1x5vA23 GLY 3 H -0.02 0.78 0.10 -0.55 8.43 8.74 1x5vA23 GLY 3 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 1x5vA23 GLY 3 HA3 -0.02 -0.01 0.17 -0.51 4.01 3.63 1x5vA23 ILE 4 H -0.06 0.12 0.18 -0.55 8.25 7.93 1x5vA23 ILE 4 HA -0.07 0.17 0.56 -0.75 4.18 4.09 1x5vA23 ILE 4 HB -0.17 -0.12 0.10 -0.04 1.89 1.67 1x5vA23 ILE 4 HG12 -0.12 0.05 0.04 -0.04 1.49 1.42 1x5vA23 ILE 4 HG13 -0.31 -0.19 -0.32 -0.04 1.21 0.34 1x5vA23 ILE 4 HG23 -0.07 0.08 -0.02 -0.04 0.93 0.88 1x5vA23 ILE 4 HD13 -0.21 0.03 -0.06 -0.04 0.88 0.60 1x5vA23 LEU 5 H -0.12 0.18 0.06 -0.55 8.37 7.95 1x5vA23 LEU 5 HA -0.02 0.04 -0.02 -0.75 4.35 3.60 1x5vA23 LEU 5 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1x5vA23 LEU 5 HB3 -0.03 0.01 0.07 -0.04 1.64 1.65 1x5vA23 LEU 5 HG 0.09 0.07 -0.29 -0.04 1.64 1.47 1x5vA23 LEU 5 HD13 0.07 0.01 -0.03 -0.04 0.93 0.93 1x5vA23 LEU 5 HD23 -0.25 -0.05 -0.04 -0.04 0.89 0.51 1x5vA23 HIS 6 H -0.35 -0.06 -0.75 -0.55 8.41 6.70 1x5vA23 HIS 6 HA 0.00 0.40 0.60 -0.75 4.63 4.88 1x5vA23 HIS 6 HB2 0.00 -0.01 0.14 -0.04 3.26 3.35 1x5vA23 HIS 6 HB3 0.00 0.07 -0.12 -0.04 3.20 3.12 1x5vA23 HIS 6 HD2 0.00 0.01 -0.11 -0.04 6.97 6.82 1x5vA23 HIS 6 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 1x5vA23 ASP 7 H -0.03 0.60 0.05 -0.55 8.40 8.48 1x5vA23 ASP 7 HA 0.02 0.13 0.85 -0.75 4.63 4.88 1x5vA23 ASP 7 HB2 -0.06 -0.20 0.14 -0.04 2.71 2.55 1x5vA23 ASP 7 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 1x5vA23 ASN 8 H 0.02 0.13 0.20 -0.55 8.53 8.34 1x5vA23 ASN 8 HA 0.01 0.13 0.69 -0.75 4.76 4.84 1x5vA23 ASN 8 HB2 0.00 -0.05 0.21 -0.04 2.88 3.00 1x5vA23 ASN 8 HB3 -0.01 0.04 0.07 -0.04 2.79 2.85 1x5vA23 ASN 8 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 1x5vA23 ASN 8 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1x5vA23 CYS 9 H -0.01 0.56 0.20 -0.55 8.50 8.70 1x5vA23 CYS 9 HA -0.01 -0.01 0.49 -0.75 4.58 4.29 1x5vA23 CYS 9 HB2 -0.00 0.02 0.03 -0.04 2.97 2.98 1x5vA23 CYS 9 HB3 -0.01 0.17 -0.12 -0.04 2.97 2.98 1x5vA23 VAL 10 H -0.00 0.14 0.08 -0.55 8.24 7.91 1x5vA23 VAL 10 HA -0.01 -0.07 0.57 -0.75 4.13 3.87 1x5vA23 VAL 10 HB 0.10 -0.04 0.02 -0.04 2.12 2.16 1x5vA23 VAL 10 HG13 -0.04 0.02 -0.01 -0.04 0.97 0.90 1x5vA23 VAL 10 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 1x5vA23 TYR 11 H 0.27 0.09 -0.02 -0.55 8.29 8.08 1x5vA23 TYR 11 HA 0.05 0.30 0.14 -0.75 4.56 4.30 1x5vA23 TYR 11 HB2 0.15 -0.13 -0.00 -0.04 3.06 3.04 1x5vA23 TYR 11 HB3 0.13 -0.02 0.19 -0.04 2.98 3.24 1x5vA23 TYR 11 HD2 0.04 0.08 0.13 -0.04 7.15 7.36 1x5vA23 TYR 11 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1x5vA23 VAL 12 H -0.07 0.63 0.16 -0.55 8.24 8.41 1x5vA23 VAL 12 HA -0.11 0.15 0.84 -0.75 4.13 4.26 1x5vA23 VAL 12 HB -0.04 -0.07 -0.01 -0.04 2.12 1.96 1x5vA23 VAL 12 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 1x5vA23 VAL 12 HG23 -0.02 0.06 0.02 -0.04 0.95 0.97 1x5vA23 PRO 13 HA -0.16 0.08 0.45 -0.51 4.44 4.31 1x5vA23 PRO 13 HB2 -0.14 0.06 -0.03 -0.04 2.28 2.13 1x5vA23 PRO 13 HB3 -0.33 0.05 0.04 -0.04 2.02 1.73 1x5vA23 PRO 13 HG2 -0.16 0.01 0.05 -0.04 2.03 1.89 1x5vA23 PRO 13 HG3 -0.43 0.07 0.01 -0.04 2.03 1.63 1x5vA23 PRO 13 HD2 -0.20 0.08 0.15 -0.04 3.68 3.68 1x5vA23 PRO 13 HD3 -0.77 0.22 -0.34 -0.04 3.65 2.72 1x5vA23 ALA 14 H -0.10 0.13 -0.11 -0.55 8.40 7.78 1x5vA23 ALA 14 HA -0.04 0.07 0.29 -0.75 4.34 3.90 1x5vA23 ALA 14 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 1x5vA23 GLN 15 H -0.05 0.03 -0.50 -0.55 8.47 7.41 1x5vA23 GLN 15 HA -0.03 0.23 0.75 -0.75 4.36 4.56 1x5vA23 GLN 15 HB2 -0.02 -0.02 -0.09 -0.04 2.15 1.98 1x5vA23 GLN 15 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.99 1x5vA23 GLN 15 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 1x5vA23 GLN 15 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 1x5vA23 GLN 15 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1x5vA23 GLN 15 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1x5vA23 ASN 16 H -0.05 0.44 -0.36 -0.55 8.53 8.02 1x5vA23 ASN 16 HA -0.05 0.18 0.59 -0.75 4.76 4.72 1x5vA23 ASN 16 HB2 -0.07 -0.07 0.29 -0.04 2.88 2.99 1x5vA23 ASN 16 HB3 -0.04 0.03 0.23 -0.04 2.79 2.97 1x5vA23 ASN 16 HD21 -0.02 0.03 0.01 -0.04 7.03 7.00 1x5vA23 ASN 16 HD22 -0.02 0.45 0.10 -0.04 7.74 8.23 1x5vA23 PRO 17 HA -0.02 0.10 0.27 -0.51 4.44 4.28 1x5vA23 PRO 17 HB2 -0.02 -0.04 0.10 -0.04 2.28 2.29 1x5vA23 PRO 17 HB3 -0.02 0.08 0.15 -0.04 2.02 2.19 1x5vA23 PRO 17 HG2 -0.02 -0.07 0.01 -0.04 2.03 1.91 1x5vA23 PRO 17 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 1x5vA23 PRO 17 HD2 -0.03 -0.06 0.25 -0.04 3.68 3.80 1x5vA23 PRO 17 HD3 -0.03 0.37 0.40 -0.04 3.65 4.36 1x5vA23 CYS 18 H -0.02 0.04 -0.42 -0.55 8.50 7.55 1x5vA23 CYS 18 HA -0.02 -0.04 0.57 -0.75 4.58 4.33 1x5vA23 CYS 18 HB2 -0.02 0.13 -0.25 -0.04 2.97 2.80 1x5vA23 CYS 18 HB3 -0.02 0.06 -0.15 -0.04 2.97 2.82 1x5vA23 CYS 19 H -0.02 0.66 0.10 -0.55 8.50 8.69 1x5vA23 CYS 19 HA -0.02 0.03 0.40 -0.75 4.58 4.24 1x5vA23 CYS 19 HB2 -0.02 -0.03 -0.08 -0.04 2.97 2.80 1x5vA23 CYS 19 HB3 -0.02 -0.02 0.01 -0.04 2.97 2.90 1x5vA23 ARG 20 H -0.01 0.10 0.14 -0.55 8.46 8.13 1x5vA23 ARG 20 HA -0.01 0.07 0.34 -0.75 4.34 3.98 1x5vA23 ARG 20 HB2 -0.01 0.02 0.17 -0.04 1.90 2.05 1x5vA23 ARG 20 HB3 -0.01 -0.03 0.22 -0.04 1.80 1.94 1x5vA23 ARG 20 HG2 -0.00 0.00 -0.10 -0.04 1.67 1.53 1x5vA23 ARG 20 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 1x5vA23 ARG 20 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1x5vA23 ARG 20 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1x5vA23 GLY 21 H -0.01 0.20 0.33 -0.55 8.43 8.41 1x5vA23 GLY 21 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 1x5vA23 GLY 21 HA3 -0.00 0.14 0.77 -0.51 4.01 4.41 1x5vA23 LEU 22 H -0.01 0.71 0.28 -0.55 8.37 8.81 1x5vA23 LEU 22 HA 0.00 0.05 0.96 -0.75 4.35 4.61 1x5vA23 LEU 22 HB2 -0.01 0.04 -0.07 -0.04 1.64 1.56 1x5vA23 LEU 22 HB3 -0.01 -0.00 -0.19 -0.04 1.64 1.41 1x5vA23 LEU 22 HG -0.01 -0.00 -0.45 -0.04 1.64 1.14 1x5vA23 LEU 22 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1x5vA23 LEU 22 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.67 1x5vA23 GLN 23 H 0.02 0.75 0.26 -0.55 8.47 8.95 1x5vA23 GLN 23 HA -0.01 0.11 0.87 -0.75 4.36 4.58 1x5vA23 GLN 23 HB2 0.01 0.05 -0.23 -0.04 2.15 1.93 1x5vA23 GLN 23 HB3 0.04 -0.01 -0.06 -0.04 2.02 1.95 1x5vA23 GLN 23 HG2 0.05 0.11 -0.37 -0.04 2.40 2.15 1x5vA23 GLN 23 HG3 -0.04 -0.02 -0.00 -0.04 2.39 2.29 1x5vA23 GLN 23 HE21 -0.09 -0.02 -0.04 -0.04 6.97 6.77 1x5vA23 GLN 23 HE22 0.07 -0.02 -0.05 -0.04 7.69 7.65 1x5vA23 CYS 24 H -0.02 0.16 0.05 -0.55 8.50 8.15 1x5vA23 CYS 24 HA 0.04 -0.00 0.36 -0.75 4.58 4.22 1x5vA23 CYS 24 HB2 -0.03 -0.09 0.05 -0.04 2.97 2.86 1x5vA23 CYS 24 HB3 0.03 0.24 -0.40 -0.04 2.97 2.80 1x5vA23 ARG 25 H 0.09 0.47 0.26 -0.55 8.46 8.72 1x5vA23 ARG 25 HA 0.32 0.06 0.81 -0.75 4.34 4.77 1x5vA23 ARG 25 HB2 0.10 -0.03 0.06 -0.04 1.90 1.99 1x5vA23 ARG 25 HB3 0.08 0.25 0.09 -0.04 1.80 2.18 1x5vA23 ARG 25 HG2 0.06 0.01 -0.01 -0.04 1.67 1.68 1x5vA23 ARG 25 HG3 0.11 0.04 -0.06 -0.04 1.67 1.71 1x5vA23 ARG 25 HD2 0.07 -0.06 0.14 -0.04 3.22 3.32 1x5vA23 ARG 25 HD3 0.05 0.02 0.02 -0.04 3.22 3.28 1x5vA23 TYR 26 H 0.21 0.14 0.09 -0.55 8.29 8.19 1x5vA23 TYR 26 HA 0.10 -0.17 0.40 -0.75 4.56 4.13 1x5vA23 TYR 26 HB2 -0.03 0.00 0.18 -0.04 3.06 3.17 1x5vA23 TYR 26 HB3 -0.03 0.02 0.22 -0.04 2.98 3.16 1x5vA23 TYR 26 HD2 0.02 -0.04 0.06 -0.04 7.15 7.15 1x5vA23 TYR 26 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 1x5vA23 GLY 27 H -0.09 0.22 0.35 -0.55 8.43 8.37 1x5vA23 GLY 27 HA2 -0.23 -0.10 0.31 -0.51 4.01 3.48 1x5vA23 GLY 27 HA3 -0.15 0.15 0.84 -0.51 4.01 4.35 1x5vA23 LYS 28 H 0.01 0.31 -0.18 -0.55 8.42 8.01 1x5vA23 LYS 28 HA 0.01 -0.04 0.92 -0.75 4.32 4.46 1x5vA23 LYS 28 HB2 0.04 0.03 -0.18 -0.04 1.87 1.73 1x5vA23 LYS 28 HB3 0.01 0.01 -0.26 -0.04 1.79 1.51 1x5vA23 LYS 28 HG2 0.01 -0.07 -0.22 -0.04 1.46 1.14 1x5vA23 LYS 28 HG3 0.03 0.04 -0.23 -0.04 1.46 1.26 1x5vA23 LYS 28 HD2 0.04 0.04 -0.10 -0.04 1.69 1.62 1x5vA23 LYS 28 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.50 1x5vA23 LYS 28 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1x5vA23 LYS 28 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1x5vA23 CYS 29 H 0.03 0.82 0.26 -0.55 8.50 9.05 1x5vA23 CYS 29 HA 0.04 -0.07 0.52 -0.75 4.58 4.32 1x5vA23 CYS 29 HB2 0.00 -0.00 -0.02 -0.04 2.97 2.91 1x5vA23 CYS 29 HB3 0.00 0.00 -0.01 -0.04 2.97 2.93 1x5vA23 LEU 30 H 0.04 0.81 0.35 -0.55 8.37 9.03 1x5vA23 LEU 30 HA 0.04 0.30 0.93 -0.75 4.35 4.87 1x5vA23 LEU 30 HB2 0.05 0.01 0.03 -0.04 1.64 1.69 1x5vA23 LEU 30 HB3 0.04 -0.03 0.07 -0.04 1.64 1.68 1x5vA23 LEU 30 HG 0.05 0.08 -0.27 -0.04 1.64 1.46 1x5vA23 LEU 30 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.89 1x5vA23 LEU 30 HD23 0.04 0.07 -0.01 -0.04 0.89 0.95 1x5vA23 VAL 31 H 0.03 0.19 0.18 -0.55 8.24 8.09 1x5vA23 VAL 31 HA 0.01 0.08 0.64 -0.75 4.13 4.10 1x5vA23 VAL 31 HB 0.01 0.06 -0.03 -0.04 2.12 2.12 1x5vA23 VAL 31 HG13 0.02 0.02 0.03 -0.04 0.97 1.00 1x5vA23 VAL 31 HG23 0.02 -0.01 0.12 -0.04 0.95 1.04 1x5vA23 GLN 32 H 0.01 0.44 0.36 -0.55 8.47 8.74 1x5vA23 GLN 32 HA 0.02 0.03 0.55 -0.75 4.36 4.21 1x5vA23 GLN 32 HB2 0.01 0.31 0.11 -0.04 2.15 2.55 1x5vA23 GLN 32 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1x5vA23 GLN 32 HG2 0.03 -0.01 -0.09 -0.04 2.40 2.28 1x5vA23 GLN 32 HG3 0.02 -0.05 -0.19 -0.04 2.39 2.13 1x5vA23 GLN 32 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.82 1x5vA23 GLN 32 HE22 0.01 0.01 -0.09 -0.04 7.69 7.57 1x5vA23 VAL 33 H 0.02 0.52 0.17 -0.55 8.24 8.40 1x5vA23 VAL 33 HA 0.01 0.16 0.52 -0.75 4.13 4.07 1x5vA23 VAL 33 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1x5vA23 VAL 33 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1x5vA23 VAL 33 HG23 0.01 0.03 0.09 -0.04 0.95 1.05