============================================================================= 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 -5.279 -7.134 -6.448 -99.200 -91.000 TYR 11 0.840 3.983 0.493 7.252 -99.200 -91.000 TYR 26 0.840 4.596 -4.933 8.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA8 ALA 1 HA -0.02 -0.14 0.23 -0.75 4.34 3.66 1x5vA8 ALA 1 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1x5vA8 CYS 2 H -0.02 0.02 0.07 -0.55 8.50 8.02 1x5vA8 CYS 2 HA -0.03 0.29 0.72 -0.75 4.58 4.81 1x5vA8 CYS 2 HB2 -0.03 0.00 -0.21 -0.04 2.97 2.69 1x5vA8 CYS 2 HB3 -0.02 0.03 0.00 -0.04 2.97 2.93 1x5vA8 GLY 3 H -0.04 0.84 0.17 -0.55 8.43 8.86 1x5vA8 GLY 3 HA2 -0.06 0.03 0.39 -0.51 4.01 3.87 1x5vA8 GLY 3 HA3 -0.05 -0.01 0.19 -0.51 4.01 3.63 1x5vA8 ILE 4 H -0.11 0.14 0.21 -0.55 8.25 7.94 1x5vA8 ILE 4 HA -0.09 0.19 0.74 -0.75 4.18 4.27 1x5vA8 ILE 4 HB -0.21 -0.10 0.08 -0.04 1.89 1.61 1x5vA8 ILE 4 HG12 -0.20 0.09 0.05 -0.04 1.49 1.39 1x5vA8 ILE 4 HG13 -0.51 -0.22 -0.28 -0.04 1.21 0.17 1x5vA8 ILE 4 HG23 -0.09 0.09 -0.07 -0.04 0.93 0.82 1x5vA8 ILE 4 HD13 -0.34 0.03 -0.07 -0.04 0.88 0.46 1x5vA8 LEU 5 H -0.10 0.17 0.05 -0.55 8.37 7.95 1x5vA8 LEU 5 HA -0.02 0.11 -0.12 -0.75 4.35 3.57 1x5vA8 LEU 5 HB2 0.04 0.01 0.14 -0.04 1.64 1.78 1x5vA8 LEU 5 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 1x5vA8 LEU 5 HG 0.21 -0.00 -0.14 -0.04 1.64 1.67 1x5vA8 LEU 5 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 1x5vA8 LEU 5 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1x5vA8 HIS 6 H -0.31 -0.08 -0.94 -0.55 8.41 6.53 1x5vA8 HIS 6 HA -0.01 0.17 0.45 -0.75 4.63 4.49 1x5vA8 HIS 6 HB2 -0.01 -0.02 0.17 -0.04 3.26 3.37 1x5vA8 HIS 6 HB3 -0.01 0.11 -0.02 -0.04 3.20 3.23 1x5vA8 HIS 6 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 1x5vA8 HIS 6 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 1x5vA8 ASP 7 H -0.08 0.67 0.18 -0.55 8.40 8.62 1x5vA8 ASP 7 HA -0.03 0.16 1.00 -0.75 4.63 5.01 1x5vA8 ASP 7 HB2 -0.15 -0.06 0.07 -0.04 2.71 2.53 1x5vA8 ASP 7 HB3 -0.08 -0.03 0.22 -0.04 2.70 2.77 1x5vA8 ASN 8 H -0.00 0.14 0.19 -0.55 8.53 8.31 1x5vA8 ASN 8 HA 0.01 0.24 0.68 -0.75 4.76 4.93 1x5vA8 ASN 8 HB2 0.01 0.00 0.17 -0.04 2.88 3.03 1x5vA8 ASN 8 HB3 0.01 -0.04 0.15 -0.04 2.79 2.86 1x5vA8 ASN 8 HD21 0.01 -0.04 -0.30 -0.04 7.03 6.66 1x5vA8 ASN 8 HD22 0.02 -0.04 -0.15 -0.04 7.74 7.53 1x5vA8 CYS 9 H 0.01 0.60 0.00 -0.55 8.50 8.57 1x5vA8 CYS 9 HA 0.00 0.08 0.66 -0.75 4.58 4.57 1x5vA8 CYS 9 HB2 -0.03 0.11 -0.43 -0.04 2.97 2.58 1x5vA8 CYS 9 HB3 -0.02 -0.04 -0.37 -0.04 2.97 2.49 1x5vA8 VAL 10 H 0.02 0.23 0.08 -0.55 8.24 8.02 1x5vA8 VAL 10 HA 0.11 0.05 0.84 -0.75 4.13 4.37 1x5vA8 VAL 10 HB 0.08 0.02 -0.05 -0.04 2.12 2.12 1x5vA8 VAL 10 HG13 0.05 0.02 -0.09 -0.04 0.97 0.90 1x5vA8 VAL 10 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1x5vA8 TYR 11 H 0.25 0.13 0.01 -0.55 8.29 8.14 1x5vA8 TYR 11 HA 0.05 0.08 0.03 -0.75 4.56 3.96 1x5vA8 TYR 11 HB2 0.25 -0.09 0.14 -0.04 3.06 3.32 1x5vA8 TYR 11 HB3 0.12 0.03 0.21 -0.04 2.98 3.30 1x5vA8 TYR 11 HD2 0.06 -0.31 0.03 -0.04 7.15 6.89 1x5vA8 TYR 11 HE2 0.01 -0.01 0.04 -0.04 6.85 6.85 1x5vA8 VAL 12 H -0.07 0.43 0.26 -0.55 8.24 8.31 1x5vA8 VAL 12 HA 0.05 0.14 0.74 -0.75 4.13 4.31 1x5vA8 VAL 12 HB 0.04 0.02 -0.17 -0.04 2.12 1.96 1x5vA8 VAL 12 HG13 -0.01 0.12 0.02 -0.04 0.97 1.07 1x5vA8 VAL 12 HG23 0.01 -0.04 -0.08 -0.04 0.95 0.79 1x5vA8 PRO 13 HA -0.11 0.08 0.37 -0.51 4.44 4.27 1x5vA8 PRO 13 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 1x5vA8 PRO 13 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 1x5vA8 PRO 13 HG2 0.14 0.06 0.03 -0.04 2.03 2.22 1x5vA8 PRO 13 HG3 -0.14 0.07 -0.01 -0.04 2.03 1.91 1x5vA8 PRO 13 HD2 0.07 0.07 0.11 -0.04 3.68 3.89 1x5vA8 PRO 13 HD3 0.11 0.21 -0.39 -0.04 3.65 3.54 1x5vA8 ALA 14 H 0.01 0.13 -0.13 -0.55 8.40 7.86 1x5vA8 ALA 14 HA -0.00 0.06 0.27 -0.75 4.34 3.91 1x5vA8 ALA 14 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1x5vA8 GLN 15 H -0.01 0.03 -0.59 -0.55 8.47 7.36 1x5vA8 GLN 15 HA -0.01 0.21 0.80 -0.75 4.36 4.61 1x5vA8 GLN 15 HB2 -0.00 -0.06 0.03 -0.04 2.15 2.08 1x5vA8 GLN 15 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1x5vA8 GLN 15 HG2 -0.00 0.07 -0.07 -0.04 2.40 2.36 1x5vA8 GLN 15 HG3 -0.00 -0.11 -0.44 -0.04 2.39 1.80 1x5vA8 GLN 15 HE21 0.00 0.03 -0.04 -0.04 6.97 6.91 1x5vA8 GLN 15 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1x5vA8 ASN 16 H -0.03 0.42 -0.31 -0.55 8.53 8.06 1x5vA8 ASN 16 HA -0.06 0.10 0.50 -0.75 4.76 4.55 1x5vA8 ASN 16 HB2 -0.07 0.03 0.26 -0.04 2.88 3.06 1x5vA8 ASN 16 HB3 -0.04 0.01 0.19 -0.04 2.79 2.90 1x5vA8 ASN 16 HD21 -0.05 -0.03 0.03 -0.04 7.03 6.94 1x5vA8 ASN 16 HD22 -0.06 0.38 0.10 -0.04 7.74 8.12 1x5vA8 PRO 17 HA -0.02 0.12 0.43 -0.51 4.44 4.46 1x5vA8 PRO 17 HB2 -0.02 -0.02 0.13 -0.04 2.28 2.33 1x5vA8 PRO 17 HB3 -0.02 0.07 0.18 -0.04 2.02 2.21 1x5vA8 PRO 17 HG2 -0.04 -0.05 0.03 -0.04 2.03 1.93 1x5vA8 PRO 17 HG3 -0.02 -0.01 0.13 -0.04 2.03 2.09 1x5vA8 PRO 17 HD2 -0.06 -0.04 0.24 -0.04 3.68 3.78 1x5vA8 PRO 17 HD3 -0.03 0.29 0.31 -0.04 3.65 4.18 1x5vA8 CYS 18 H -0.05 0.03 -0.46 -0.55 8.50 7.47 1x5vA8 CYS 18 HA -0.04 -0.04 0.57 -0.75 4.58 4.30 1x5vA8 CYS 18 HB2 -0.06 0.06 -0.04 -0.04 2.97 2.89 1x5vA8 CYS 18 HB3 -0.05 0.08 -0.06 -0.04 2.97 2.90 1x5vA8 CYS 19 H -0.04 0.64 0.15 -0.55 8.50 8.70 1x5vA8 CYS 19 HA -0.03 0.04 0.50 -0.75 4.58 4.34 1x5vA8 CYS 19 HB2 -0.03 -0.05 -0.00 -0.04 2.97 2.85 1x5vA8 CYS 19 HB3 -0.02 0.00 0.01 -0.04 2.97 2.92 1x5vA8 ARG 20 H -0.02 0.11 0.16 -0.55 8.46 8.16 1x5vA8 ARG 20 HA -0.02 0.04 0.34 -0.75 4.34 3.94 1x5vA8 ARG 20 HB2 -0.01 -0.03 0.20 -0.04 1.90 2.01 1x5vA8 ARG 20 HB3 -0.01 0.01 0.06 -0.04 1.80 1.81 1x5vA8 ARG 20 HG2 -0.02 0.06 0.07 -0.04 1.67 1.74 1x5vA8 ARG 20 HG3 -0.02 0.01 0.15 -0.04 1.67 1.77 1x5vA8 ARG 20 HD2 -0.01 -0.03 0.06 -0.04 3.22 3.20 1x5vA8 ARG 20 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 1x5vA8 GLY 21 H -0.02 0.19 0.20 -0.55 8.43 8.25 1x5vA8 GLY 21 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 1x5vA8 GLY 21 HA3 -0.02 0.15 0.73 -0.51 4.01 4.37 1x5vA8 LEU 22 H -0.03 0.89 0.16 -0.55 8.37 8.85 1x5vA8 LEU 22 HA -0.03 0.00 0.83 -0.75 4.35 4.39 1x5vA8 LEU 22 HB2 -0.04 0.11 0.08 -0.04 1.64 1.75 1x5vA8 LEU 22 HB3 -0.05 -0.01 -0.21 -0.04 1.64 1.32 1x5vA8 LEU 22 HG -0.04 -0.04 -0.03 -0.04 1.64 1.48 1x5vA8 LEU 22 HD13 -0.03 -0.03 -0.27 -0.04 0.93 0.56 1x5vA8 LEU 22 HD23 -0.03 0.01 -0.25 -0.04 0.89 0.58 1x5vA8 GLN 23 H -0.04 0.61 0.27 -0.55 8.47 8.76 1x5vA8 GLN 23 HA -0.08 0.10 0.85 -0.75 4.36 4.48 1x5vA8 GLN 23 HB2 -0.04 -0.00 -0.08 -0.04 2.15 1.99 1x5vA8 GLN 23 HB3 -0.04 -0.01 -0.09 -0.04 2.02 1.85 1x5vA8 GLN 23 HG2 -0.07 0.06 -0.31 -0.04 2.40 2.03 1x5vA8 GLN 23 HG3 -0.08 -0.01 -0.03 -0.04 2.39 2.23 1x5vA8 GLN 23 HE21 0.00 -0.00 -0.14 -0.04 6.97 6.79 1x5vA8 GLN 23 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1x5vA8 CYS 24 H -0.15 0.19 0.10 -0.55 8.50 8.09 1x5vA8 CYS 24 HA -0.10 0.00 0.49 -0.75 4.58 4.22 1x5vA8 CYS 24 HB2 -0.11 -0.01 -0.04 -0.04 2.97 2.78 1x5vA8 CYS 24 HB3 -0.22 -0.03 0.00 -0.04 2.97 2.68 1x5vA8 ARG 25 H -0.08 0.58 0.21 -0.55 8.46 8.62 1x5vA8 ARG 25 HA 0.15 0.08 0.79 -0.75 4.34 4.60 1x5vA8 ARG 25 HB2 -0.07 0.01 -0.09 -0.04 1.90 1.71 1x5vA8 ARG 25 HB3 -0.12 0.13 0.05 -0.04 1.80 1.82 1x5vA8 ARG 25 HG2 -0.83 0.05 -0.12 -0.04 1.67 0.73 1x5vA8 ARG 25 HG3 -0.41 -0.03 0.05 -0.04 1.67 1.24 1x5vA8 ARG 25 HD2 -0.20 0.02 -0.08 -0.04 3.22 2.92 1x5vA8 ARG 25 HD3 -0.39 -0.01 -0.03 -0.04 3.22 2.74 1x5vA8 TYR 26 H 0.14 0.14 0.07 -0.55 8.29 8.09 1x5vA8 TYR 26 HA 0.13 -0.12 0.42 -0.75 4.56 4.23 1x5vA8 TYR 26 HB2 0.05 0.05 0.12 -0.04 3.06 3.24 1x5vA8 TYR 26 HB3 0.12 -0.05 0.19 -0.04 2.98 3.19 1x5vA8 TYR 26 HD2 -0.16 0.01 0.12 -0.04 7.15 7.08 1x5vA8 TYR 26 HE2 -0.15 0.02 0.04 -0.04 6.85 6.72 1x5vA8 GLY 27 H 0.10 0.63 0.45 -0.55 8.43 9.07 1x5vA8 GLY 27 HA2 0.07 -0.09 0.45 -0.51 4.01 3.93 1x5vA8 GLY 27 HA3 0.05 0.12 0.83 -0.51 4.01 4.50 1x5vA8 LYS 28 H -0.01 0.41 0.03 -0.55 8.42 8.29 1x5vA8 LYS 28 HA -0.00 0.04 0.85 -0.75 4.32 4.44 1x5vA8 LYS 28 HB2 0.01 0.02 -0.15 -0.04 1.87 1.70 1x5vA8 LYS 28 HB3 0.01 0.01 -0.33 -0.04 1.79 1.44 1x5vA8 LYS 28 HG2 -0.01 -0.07 -0.17 -0.04 1.46 1.17 1x5vA8 LYS 28 HG3 -0.01 0.04 -0.35 -0.04 1.46 1.10 1x5vA8 LYS 28 HD2 0.03 0.06 -0.13 -0.04 1.69 1.61 1x5vA8 LYS 28 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.49 1x5vA8 LYS 28 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 1x5vA8 LYS 28 HE3 0.00 0.02 -0.10 -0.04 2.99 2.87 1x5vA8 CYS 29 H -0.03 0.71 0.23 -0.55 8.50 8.87 1x5vA8 CYS 29 HA -0.06 -0.08 0.65 -0.75 4.58 4.34 1x5vA8 CYS 29 HB2 -0.05 -0.04 -0.09 -0.04 2.97 2.75 1x5vA8 CYS 29 HB3 -0.06 0.36 -0.07 -0.04 2.97 3.17 1x5vA8 LEU 30 H -0.05 0.72 0.21 -0.55 8.37 8.71 1x5vA8 LEU 30 HA -0.01 0.18 0.86 -0.75 4.35 4.62 1x5vA8 LEU 30 HB2 -0.03 0.07 0.01 -0.04 1.64 1.64 1x5vA8 LEU 30 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1x5vA8 LEU 30 HG -0.04 0.05 -0.28 -0.04 1.64 1.33 1x5vA8 LEU 30 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1x5vA8 LEU 30 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.71 1x5vA8 VAL 31 H -0.01 0.20 0.19 -0.55 8.24 8.07 1x5vA8 VAL 31 HA -0.02 0.10 0.80 -0.75 4.13 4.26 1x5vA8 VAL 31 HB -0.00 0.00 0.10 -0.04 2.12 2.18 1x5vA8 VAL 31 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.77 1x5vA8 VAL 31 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1x5vA8 GLN 32 H -0.02 0.39 0.23 -0.55 8.47 8.53 1x5vA8 GLN 32 HA -0.01 0.09 0.60 -0.75 4.36 4.29 1x5vA8 GLN 32 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 1x5vA8 GLN 32 HB3 -0.01 0.10 0.25 -0.04 2.02 2.32 1x5vA8 GLN 32 HG2 -0.00 -0.03 0.07 -0.04 2.40 2.39 1x5vA8 GLN 32 HG3 -0.00 -0.00 0.01 -0.04 2.39 2.36 1x5vA8 GLN 32 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1x5vA8 GLN 32 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1x5vA8 VAL 33 H -0.00 0.77 -0.04 -0.55 8.24 8.42 1x5vA8 VAL 33 HA -0.00 0.22 0.68 -0.75 4.13 4.28 1x5vA8 VAL 33 HB -0.00 -0.03 -0.13 -0.04 2.12 1.92 1x5vA8 VAL 33 HG13 -0.00 0.06 0.05 -0.04 0.97 1.04 1x5vA8 VAL 33 HG23 0.00 0.00 0.02 -0.04 0.95 0.93