============================================================================= 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 -4.407 -8.716 -4.881 -99.200 -91.000 TYR 11 0.840 4.009 1.619 7.508 -99.200 -91.000 TYR 26 0.840 6.774 -2.675 7.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA13 ALA 1 HA -0.01 -0.14 0.22 -0.75 4.34 3.65 1x5vA13 ALA 1 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 1x5vA13 CYS 2 H -0.02 0.01 0.07 -0.55 8.50 8.02 1x5vA13 CYS 2 HA -0.02 0.39 0.69 -0.75 4.58 4.89 1x5vA13 CYS 2 HB2 -0.02 -0.07 -0.21 -0.04 2.97 2.63 1x5vA13 CYS 2 HB3 -0.02 -0.00 -0.05 -0.04 2.97 2.86 1x5vA13 GLY 3 H -0.02 0.82 0.55 -0.55 8.43 9.24 1x5vA13 GLY 3 HA2 -0.03 0.06 0.62 -0.51 4.01 4.15 1x5vA13 GLY 3 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1x5vA13 ILE 4 H -0.06 0.11 0.18 -0.55 8.25 7.94 1x5vA13 ILE 4 HA -0.04 0.21 0.75 -0.75 4.18 4.35 1x5vA13 ILE 4 HB -0.09 -0.15 0.14 -0.04 1.89 1.74 1x5vA13 ILE 4 HG12 -0.09 0.08 0.10 -0.04 1.49 1.54 1x5vA13 ILE 4 HG13 -0.20 -0.12 -0.10 -0.04 1.21 0.76 1x5vA13 ILE 4 HG23 -0.04 0.08 -0.08 -0.04 0.93 0.84 1x5vA13 ILE 4 HD13 -0.11 0.03 -0.01 -0.04 0.88 0.74 1x5vA13 LEU 5 H -0.06 0.19 0.09 -0.55 8.37 8.04 1x5vA13 LEU 5 HA 0.00 -0.01 0.09 -0.75 4.35 3.68 1x5vA13 LEU 5 HB2 0.06 0.04 0.05 -0.04 1.64 1.74 1x5vA13 LEU 5 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 1x5vA13 LEU 5 HG -0.03 -0.03 -0.05 -0.04 1.64 1.49 1x5vA13 LEU 5 HD13 0.12 0.02 -0.02 -0.04 0.93 1.00 1x5vA13 LEU 5 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 1x5vA13 HIS 6 H -0.27 -0.03 -0.37 -0.55 8.41 7.19 1x5vA13 HIS 6 HA 0.01 0.41 0.73 -0.75 4.63 5.03 1x5vA13 HIS 6 HB2 0.01 0.01 0.17 -0.04 3.26 3.41 1x5vA13 HIS 6 HB3 0.01 0.03 -0.13 -0.04 3.20 3.07 1x5vA13 HIS 6 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.83 1x5vA13 HIS 6 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 1x5vA13 ASP 7 H -0.06 0.70 0.05 -0.55 8.40 8.54 1x5vA13 ASP 7 HA -0.03 0.13 0.81 -0.75 4.63 4.79 1x5vA13 ASP 7 HB2 -0.11 -0.09 0.13 -0.04 2.71 2.60 1x5vA13 ASP 7 HB3 -0.04 -0.08 0.18 -0.04 2.70 2.72 1x5vA13 ASN 8 H 0.02 0.09 0.23 -0.55 8.53 8.32 1x5vA13 ASN 8 HA 0.04 0.29 0.67 -0.75 4.76 5.00 1x5vA13 ASN 8 HB2 0.03 0.09 0.16 -0.04 2.88 3.12 1x5vA13 ASN 8 HB3 0.04 -0.03 0.20 -0.04 2.79 2.96 1x5vA13 ASN 8 HD21 0.02 0.02 -0.20 -0.04 7.03 6.84 1x5vA13 ASN 8 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.65 1x5vA13 CYS 9 H 0.04 0.46 -0.32 -0.55 8.50 8.14 1x5vA13 CYS 9 HA 0.02 0.06 0.31 -0.75 4.58 4.21 1x5vA13 CYS 9 HB2 -0.01 -0.03 0.07 -0.04 2.97 2.96 1x5vA13 CYS 9 HB3 0.00 0.15 -0.32 -0.04 2.97 2.76 1x5vA13 VAL 10 H 0.01 0.22 0.06 -0.55 8.24 7.98 1x5vA13 VAL 10 HA 0.07 0.02 0.81 -0.75 4.13 4.27 1x5vA13 VAL 10 HB 0.02 0.04 -0.04 -0.04 2.12 2.10 1x5vA13 VAL 10 HG13 0.12 0.01 -0.14 -0.04 0.97 0.92 1x5vA13 VAL 10 HG23 0.06 0.01 -0.13 -0.04 0.95 0.85 1x5vA13 TYR 11 H -0.17 0.08 -0.10 -0.55 8.29 7.56 1x5vA13 TYR 11 HA -0.25 0.46 0.27 -0.75 4.56 4.29 1x5vA13 TYR 11 HB2 -0.91 -0.25 0.15 -0.04 3.06 2.01 1x5vA13 TYR 11 HB3 -1.74 -0.01 0.21 -0.04 2.98 1.40 1x5vA13 TYR 11 HD2 -0.24 0.11 0.09 -0.04 7.15 7.07 1x5vA13 TYR 11 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 1x5vA13 VAL 12 H -0.19 0.56 0.30 -0.55 8.24 8.36 1x5vA13 VAL 12 HA -0.26 0.14 0.77 -0.75 4.13 4.02 1x5vA13 VAL 12 HB -0.09 -0.11 0.02 -0.04 2.12 1.90 1x5vA13 VAL 12 HG13 -0.04 -0.02 -0.26 -0.04 0.97 0.61 1x5vA13 VAL 12 HG23 -0.07 0.14 -0.01 -0.04 0.95 0.97 1x5vA13 PRO 13 HA -0.18 0.08 0.39 -0.51 4.44 4.22 1x5vA13 PRO 13 HB2 -0.15 0.05 -0.00 -0.04 2.28 2.14 1x5vA13 PRO 13 HB3 -0.25 0.05 0.09 -0.04 2.02 1.87 1x5vA13 PRO 13 HG2 -0.25 -0.03 0.09 -0.04 2.03 1.80 1x5vA13 PRO 13 HG3 -0.51 0.08 0.04 -0.04 2.03 1.59 1x5vA13 PRO 13 HD2 -0.50 0.18 0.05 -0.04 3.68 3.37 1x5vA13 PRO 13 HD3 -1.28 0.14 -0.21 -0.04 3.65 2.26 1x5vA13 ALA 14 H -0.15 0.14 -0.13 -0.55 8.40 7.71 1x5vA13 ALA 14 HA -0.06 0.08 0.34 -0.75 4.34 3.94 1x5vA13 ALA 14 HB3 -0.06 0.00 0.05 -0.04 1.41 1.37 1x5vA13 GLN 15 H -0.10 0.01 -0.70 -0.55 8.47 7.14 1x5vA13 GLN 15 HA -0.04 0.19 0.79 -0.75 4.36 4.54 1x5vA13 GLN 15 HB2 -0.06 -0.07 0.02 -0.04 2.15 2.01 1x5vA13 GLN 15 HB3 -0.04 0.00 0.14 -0.04 2.02 2.09 1x5vA13 GLN 15 HG2 -0.04 -0.09 -0.31 -0.04 2.40 1.92 1x5vA13 GLN 15 HG3 -0.03 -0.03 -0.05 -0.04 2.39 2.24 1x5vA13 GLN 15 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1x5vA13 GLN 15 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.62 1x5vA13 ASN 16 H -0.07 0.33 -0.41 -0.55 8.53 7.83 1x5vA13 ASN 16 HA -0.07 0.03 0.39 -0.75 4.76 4.35 1x5vA13 ASN 16 HB2 -0.07 0.19 0.33 -0.04 2.88 3.28 1x5vA13 ASN 16 HB3 -0.04 -0.03 0.20 -0.04 2.79 2.88 1x5vA13 ASN 16 HD21 -0.04 -0.01 0.07 -0.04 7.03 7.00 1x5vA13 ASN 16 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 1x5vA13 PRO 17 HA -0.02 0.17 0.69 -0.51 4.44 4.76 1x5vA13 PRO 17 HB2 -0.02 -0.02 0.17 -0.04 2.28 2.37 1x5vA13 PRO 17 HB3 -0.02 0.07 0.15 -0.04 2.02 2.18 1x5vA13 PRO 17 HG2 -0.02 -0.07 0.03 -0.04 2.03 1.92 1x5vA13 PRO 17 HG3 -0.03 0.02 0.13 -0.04 2.03 2.11 1x5vA13 PRO 17 HD2 -0.04 -0.06 0.20 -0.04 3.68 3.74 1x5vA13 PRO 17 HD3 -0.05 0.30 0.21 -0.04 3.65 4.07 1x5vA13 CYS 18 H -0.03 0.09 -0.28 -0.55 8.50 7.73 1x5vA13 CYS 18 HA -0.02 -0.08 0.90 -0.75 4.58 4.63 1x5vA13 CYS 18 HB2 -0.02 -0.04 -0.01 -0.04 2.97 2.86 1x5vA13 CYS 18 HB3 -0.02 0.10 -0.02 -0.04 2.97 2.99 1x5vA13 CYS 19 H -0.02 0.57 0.19 -0.55 8.50 8.69 1x5vA13 CYS 19 HA -0.01 0.06 0.51 -0.75 4.58 4.37 1x5vA13 CYS 19 HB2 -0.02 0.12 0.11 -0.04 2.97 3.14 1x5vA13 CYS 19 HB3 -0.01 0.01 -0.13 -0.04 2.97 2.80 1x5vA13 ARG 20 H -0.01 0.14 0.16 -0.55 8.46 8.19 1x5vA13 ARG 20 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1x5vA13 ARG 20 HB2 -0.01 0.07 0.16 -0.04 1.90 2.08 1x5vA13 ARG 20 HB3 -0.01 -0.02 0.20 -0.04 1.80 1.94 1x5vA13 ARG 20 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.50 1x5vA13 ARG 20 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 1x5vA13 ARG 20 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1x5vA13 ARG 20 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1x5vA13 GLY 21 H -0.01 0.19 0.26 -0.55 8.43 8.32 1x5vA13 GLY 21 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 1x5vA13 GLY 21 HA3 -0.00 0.16 0.67 -0.51 4.01 4.33 1x5vA13 LEU 22 H -0.00 0.67 0.19 -0.55 8.37 8.67 1x5vA13 LEU 22 HA 0.01 0.09 0.87 -0.75 4.35 4.56 1x5vA13 LEU 22 HB2 -0.01 0.11 -0.06 -0.04 1.64 1.64 1x5vA13 LEU 22 HB3 0.00 -0.04 -0.42 -0.04 1.64 1.13 1x5vA13 LEU 22 HG 0.00 -0.04 -0.22 -0.04 1.64 1.34 1x5vA13 LEU 22 HD13 -0.01 0.01 -0.37 -0.04 0.93 0.52 1x5vA13 LEU 22 HD23 -0.01 0.03 -0.32 -0.04 0.89 0.55 1x5vA13 GLN 23 H 0.02 0.85 0.17 -0.55 8.47 8.97 1x5vA13 GLN 23 HA 0.03 0.07 0.53 -0.75 4.36 4.23 1x5vA13 GLN 23 HB2 0.03 0.06 0.24 -0.04 2.15 2.43 1x5vA13 GLN 23 HB3 0.06 -0.01 -0.01 -0.04 2.02 2.03 1x5vA13 GLN 23 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.33 1x5vA13 GLN 23 HG3 0.02 0.02 0.01 -0.04 2.39 2.40 1x5vA13 GLN 23 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1x5vA13 GLN 23 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1x5vA13 CYS 24 H 0.00 0.34 0.15 -0.55 8.50 8.45 1x5vA13 CYS 24 HA 0.02 0.04 0.45 -0.75 4.58 4.33 1x5vA13 CYS 24 HB2 -0.02 -0.02 0.00 -0.04 2.97 2.89 1x5vA13 CYS 24 HB3 -0.05 -0.02 0.10 -0.04 2.97 2.95 1x5vA13 ARG 25 H 0.04 0.72 0.28 -0.55 8.46 8.95 1x5vA13 ARG 25 HA 0.12 0.05 0.73 -0.75 4.34 4.49 1x5vA13 ARG 25 HB2 0.04 -0.02 -0.13 -0.04 1.90 1.75 1x5vA13 ARG 25 HB3 0.03 0.16 0.01 -0.04 1.80 1.97 1x5vA13 ARG 25 HG2 0.04 0.08 0.00 -0.04 1.67 1.75 1x5vA13 ARG 25 HG3 -0.16 -0.09 0.10 -0.04 1.67 1.47 1x5vA13 ARG 25 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1x5vA13 ARG 25 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1x5vA13 TYR 26 H -0.14 0.13 0.13 -0.55 8.29 7.86 1x5vA13 TYR 26 HA 0.07 -0.15 0.45 -0.75 4.56 4.18 1x5vA13 TYR 26 HB2 -0.02 0.02 0.23 -0.04 3.06 3.25 1x5vA13 TYR 26 HB3 0.01 0.05 0.11 -0.04 2.98 3.11 1x5vA13 TYR 26 HD2 -0.05 0.01 0.10 -0.04 7.15 7.17 1x5vA13 TYR 26 HE2 -0.06 0.03 0.05 -0.04 6.85 6.82 1x5vA13 GLY 27 H 0.11 0.47 0.48 -0.55 8.43 8.95 1x5vA13 GLY 27 HA2 0.07 -0.08 0.45 -0.51 4.01 3.94 1x5vA13 GLY 27 HA3 0.08 0.13 0.82 -0.51 4.01 4.53 1x5vA13 LYS 28 H 0.06 0.44 -0.31 -0.55 8.42 8.06 1x5vA13 LYS 28 HA 0.04 0.08 0.76 -0.75 4.32 4.44 1x5vA13 LYS 28 HB2 0.07 0.04 -0.21 -0.04 1.87 1.73 1x5vA13 LYS 28 HB3 0.06 0.03 -0.41 -0.04 1.79 1.43 1x5vA13 LYS 28 HG2 0.05 -0.05 -0.23 -0.04 1.46 1.20 1x5vA13 LYS 28 HG3 0.05 0.01 -0.38 -0.04 1.46 1.10 1x5vA13 LYS 28 HD2 0.07 0.07 -0.08 -0.04 1.69 1.71 1x5vA13 LYS 28 HD3 0.05 -0.03 -0.11 -0.04 1.68 1.55 1x5vA13 LYS 28 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 1x5vA13 LYS 28 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.87 1x5vA13 CYS 29 H 0.03 0.73 0.12 -0.55 8.50 8.83 1x5vA13 CYS 29 HA 0.02 0.04 0.58 -0.75 4.58 4.47 1x5vA13 CYS 29 HB2 -0.00 0.14 -0.01 -0.04 2.97 3.05 1x5vA13 CYS 29 HB3 0.00 -0.10 -0.43 -0.04 2.97 2.40 1x5vA13 LEU 30 H 0.03 0.62 -0.00 -0.55 8.37 8.47 1x5vA13 LEU 30 HA 0.04 0.24 0.90 -0.75 4.35 4.78 1x5vA13 LEU 30 HB2 0.03 -0.02 0.16 -0.04 1.64 1.77 1x5vA13 LEU 30 HB3 0.02 0.01 0.00 -0.04 1.64 1.64 1x5vA13 LEU 30 HG 0.03 0.06 -0.37 -0.04 1.64 1.32 1x5vA13 LEU 30 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 1x5vA13 LEU 30 HD23 0.04 0.03 -0.03 -0.04 0.89 0.89 1x5vA13 VAL 31 H 0.03 0.36 0.09 -0.55 8.24 8.17 1x5vA13 VAL 31 HA 0.01 0.04 0.62 -0.75 4.13 4.05 1x5vA13 VAL 31 HB 0.01 -0.05 0.06 -0.04 2.12 2.11 1x5vA13 VAL 31 HG13 0.03 0.01 0.08 -0.04 0.97 1.05 1x5vA13 VAL 31 HG23 0.01 0.02 -0.16 -0.04 0.95 0.77 1x5vA13 GLN 32 H 0.01 0.38 0.27 -0.55 8.47 8.59 1x5vA13 GLN 32 HA 0.01 0.08 0.47 -0.75 4.36 4.17 1x5vA13 GLN 32 HB2 0.01 -0.02 0.17 -0.04 2.15 2.26 1x5vA13 GLN 32 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 1x5vA13 GLN 32 HG2 0.01 0.41 0.29 -0.04 2.40 3.07 1x5vA13 GLN 32 HG3 0.01 -0.06 0.18 -0.04 2.39 2.48 1x5vA13 GLN 32 HE21 0.00 -0.01 0.08 -0.04 6.97 7.00 1x5vA13 GLN 32 HE22 0.00 -0.03 0.04 -0.04 7.69 7.67 1x5vA13 VAL 33 H 0.01 0.80 0.07 -0.55 8.24 8.58 1x5vA13 VAL 33 HA 0.01 0.12 0.27 -0.75 4.13 3.77 1x5vA13 VAL 33 HB 0.01 -0.04 -0.05 -0.04 2.12 2.00 1x5vA13 VAL 33 HG13 0.01 0.05 0.07 -0.04 0.97 1.06 1x5vA13 VAL 33 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93