============================================================================= 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 -5.143 -7.401 -7.030 -99.200 -91.000 TYR 11 0.840 4.267 1.592 6.865 -99.200 -91.000 TYR 26 0.840 6.407 -2.339 7.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA3 ALA 1 HA -0.01 -0.09 0.20 -0.75 4.34 3.68 1x5vA3 ALA 1 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1x5vA3 CYS 2 H -0.02 0.06 0.09 -0.55 8.50 8.08 1x5vA3 CYS 2 HA -0.03 0.36 0.84 -0.75 4.58 4.99 1x5vA3 CYS 2 HB2 -0.02 0.01 0.05 -0.04 2.97 2.97 1x5vA3 CYS 2 HB3 -0.03 -0.08 0.05 -0.04 2.97 2.87 1x5vA3 GLY 3 H -0.04 0.84 0.45 -0.55 8.43 9.14 1x5vA3 GLY 3 HA2 -0.04 0.04 0.39 -0.51 4.01 3.88 1x5vA3 GLY 3 HA3 -0.05 -0.03 0.25 -0.51 4.01 3.67 1x5vA3 ILE 4 H -0.08 0.17 0.20 -0.55 8.25 8.00 1x5vA3 ILE 4 HA -0.09 0.18 0.76 -0.75 4.18 4.28 1x5vA3 ILE 4 HB -0.25 -0.14 0.07 -0.04 1.89 1.52 1x5vA3 ILE 4 HG12 -0.12 0.13 0.05 -0.04 1.49 1.51 1x5vA3 ILE 4 HG13 -0.31 -0.11 -0.32 -0.04 1.21 0.42 1x5vA3 ILE 4 HG23 -0.09 0.08 -0.14 -0.04 0.93 0.75 1x5vA3 ILE 4 HD13 -0.21 0.02 -0.05 -0.04 0.88 0.60 1x5vA3 LEU 5 H -0.15 0.16 0.08 -0.55 8.37 7.91 1x5vA3 LEU 5 HA -0.03 0.13 -0.06 -0.75 4.35 3.63 1x5vA3 LEU 5 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 1x5vA3 LEU 5 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 1x5vA3 LEU 5 HG -0.09 -0.09 -0.01 -0.04 1.64 1.41 1x5vA3 LEU 5 HD13 0.16 0.02 -0.18 -0.04 0.93 0.89 1x5vA3 LEU 5 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1x5vA3 HIS 6 H -0.42 -0.04 -0.54 -0.55 8.41 6.86 1x5vA3 HIS 6 HA 0.01 0.22 0.71 -0.75 4.63 4.81 1x5vA3 HIS 6 HB2 0.00 -0.00 0.17 -0.04 3.26 3.39 1x5vA3 HIS 6 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 1x5vA3 HIS 6 HD2 0.00 0.00 -0.08 -0.04 6.97 6.85 1x5vA3 HIS 6 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1x5vA3 ASP 7 H -0.02 0.59 0.01 -0.55 8.40 8.43 1x5vA3 ASP 7 HA 0.03 0.13 0.85 -0.75 4.63 4.88 1x5vA3 ASP 7 HB2 -0.06 0.01 0.01 -0.04 2.71 2.63 1x5vA3 ASP 7 HB3 -0.05 -0.10 0.20 -0.04 2.70 2.71 1x5vA3 ASN 8 H 0.02 0.14 0.14 -0.55 8.53 8.29 1x5vA3 ASN 8 HA 0.02 0.24 0.84 -0.75 4.76 5.11 1x5vA3 ASN 8 HB2 0.02 -0.07 0.16 -0.04 2.88 2.95 1x5vA3 ASN 8 HB3 0.02 0.06 0.08 -0.04 2.79 2.91 1x5vA3 ASN 8 HD21 0.03 0.25 0.10 -0.04 7.03 7.36 1x5vA3 ASN 8 HD22 0.03 -0.06 -0.01 -0.04 7.74 7.66 1x5vA3 CYS 9 H 0.02 0.44 -0.46 -0.55 8.50 7.95 1x5vA3 CYS 9 HA -0.01 0.11 0.74 -0.75 4.58 4.67 1x5vA3 CYS 9 HB2 -0.02 0.06 -0.45 -0.04 2.97 2.51 1x5vA3 CYS 9 HB3 -0.02 -0.04 -0.29 -0.04 2.97 2.57 1x5vA3 VAL 10 H -0.01 0.22 0.06 -0.55 8.24 7.96 1x5vA3 VAL 10 HA 0.04 0.02 0.78 -0.75 4.13 4.22 1x5vA3 VAL 10 HB 0.03 0.03 0.00 -0.04 2.12 2.14 1x5vA3 VAL 10 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 1x5vA3 VAL 10 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 1x5vA3 TYR 11 H -0.07 0.09 -0.01 -0.55 8.29 7.75 1x5vA3 TYR 11 HA -0.26 0.19 0.01 -0.75 4.56 3.75 1x5vA3 TYR 11 HB2 -1.27 -0.10 0.03 -0.04 3.06 1.68 1x5vA3 TYR 11 HB3 -1.18 -0.02 0.19 -0.04 2.98 1.94 1x5vA3 TYR 11 HD2 -0.28 -0.08 0.08 -0.04 7.15 6.83 1x5vA3 TYR 11 HE2 -0.05 -0.03 -0.03 -0.04 6.85 6.71 1x5vA3 VAL 12 H -0.21 0.46 0.34 -0.55 8.24 8.28 1x5vA3 VAL 12 HA -0.08 0.15 0.79 -0.75 4.13 4.23 1x5vA3 VAL 12 HB -0.05 -0.15 -0.04 -0.04 2.12 1.83 1x5vA3 VAL 12 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1x5vA3 VAL 12 HG23 -0.07 0.12 0.02 -0.04 0.95 0.98 1x5vA3 PRO 13 HA -0.24 0.11 0.44 -0.51 4.44 4.24 1x5vA3 PRO 13 HB2 -0.09 0.06 -0.01 -0.04 2.28 2.20 1x5vA3 PRO 13 HB3 -0.26 0.05 0.05 -0.04 2.02 1.82 1x5vA3 PRO 13 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 1x5vA3 PRO 13 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1x5vA3 PRO 13 HD2 -0.05 0.08 0.18 -0.04 3.68 3.85 1x5vA3 PRO 13 HD3 -0.17 0.25 -0.09 -0.04 3.65 3.60 1x5vA3 ALA 14 H -0.06 0.13 0.00 -0.55 8.40 7.93 1x5vA3 ALA 14 HA -0.04 0.09 0.32 -0.75 4.34 3.95 1x5vA3 ALA 14 HB3 -0.02 0.00 0.07 -0.04 1.41 1.43 1x5vA3 GLN 15 H -0.05 -0.01 -0.40 -0.55 8.47 7.46 1x5vA3 GLN 15 HA -0.04 0.24 0.79 -0.75 4.36 4.60 1x5vA3 GLN 15 HB2 -0.02 -0.04 -0.04 -0.04 2.15 2.00 1x5vA3 GLN 15 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.95 1x5vA3 GLN 15 HG2 -0.03 0.02 0.10 -0.04 2.40 2.45 1x5vA3 GLN 15 HG3 -0.02 0.03 0.02 -0.04 2.39 2.39 1x5vA3 GLN 15 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 1x5vA3 GLN 15 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 1x5vA3 ASN 16 H -0.07 0.39 -0.70 -0.55 8.53 7.60 1x5vA3 ASN 16 HA -0.11 0.18 0.59 -0.75 4.76 4.67 1x5vA3 ASN 16 HB2 -0.14 -0.07 0.32 -0.04 2.88 2.95 1x5vA3 ASN 16 HB3 -0.08 0.06 0.23 -0.04 2.79 2.95 1x5vA3 ASN 16 HD21 -0.06 -0.02 0.03 -0.04 7.03 6.94 1x5vA3 ASN 16 HD22 -0.06 0.25 -0.03 -0.04 7.74 7.86 1x5vA3 PRO 17 HA -0.04 0.14 0.57 -0.51 4.44 4.60 1x5vA3 PRO 17 HB2 -0.03 0.06 0.18 -0.04 2.28 2.45 1x5vA3 PRO 17 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1x5vA3 PRO 17 HG2 -0.05 -0.07 0.02 -0.04 2.03 1.89 1x5vA3 PRO 17 HG3 -0.04 0.03 0.13 -0.04 2.03 2.11 1x5vA3 PRO 17 HD2 -0.08 -0.05 0.23 -0.04 3.68 3.73 1x5vA3 PRO 17 HD3 -0.07 0.35 0.40 -0.04 3.65 4.29 1x5vA3 CYS 18 H -0.07 0.07 -0.43 -0.55 8.50 7.53 1x5vA3 CYS 18 HA -0.05 -0.07 0.74 -0.75 4.58 4.45 1x5vA3 CYS 18 HB2 -0.07 -0.07 -0.02 -0.04 2.97 2.77 1x5vA3 CYS 18 HB3 -0.07 0.08 -0.05 -0.04 2.97 2.89 1x5vA3 CYS 19 H -0.04 0.53 0.21 -0.55 8.50 8.65 1x5vA3 CYS 19 HA -0.03 -0.01 0.39 -0.75 4.58 4.17 1x5vA3 CYS 19 HB2 -0.04 -0.04 0.08 -0.04 2.97 2.93 1x5vA3 CYS 19 HB3 -0.03 0.01 0.02 -0.04 2.97 2.92 1x5vA3 ARG 20 H -0.03 0.10 0.21 -0.55 8.46 8.19 1x5vA3 ARG 20 HA -0.03 0.06 0.36 -0.75 4.34 3.98 1x5vA3 ARG 20 HB2 -0.03 0.07 0.17 -0.04 1.90 2.07 1x5vA3 ARG 20 HB3 -0.02 -0.03 0.15 -0.04 1.80 1.86 1x5vA3 ARG 20 HG2 -0.02 -0.01 -0.00 -0.04 1.67 1.60 1x5vA3 ARG 20 HG3 -0.02 -0.00 -0.18 -0.04 1.67 1.43 1x5vA3 ARG 20 HD2 -0.03 0.05 0.04 -0.04 3.22 3.24 1x5vA3 ARG 20 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1x5vA3 GLY 21 H -0.02 0.17 0.09 -0.55 8.43 8.12 1x5vA3 GLY 21 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 1x5vA3 GLY 21 HA3 -0.01 0.17 0.78 -0.51 4.01 4.44 1x5vA3 LEU 22 H -0.03 0.76 -0.16 -0.55 8.37 8.40 1x5vA3 LEU 22 HA -0.02 0.06 0.85 -0.75 4.35 4.49 1x5vA3 LEU 22 HB2 -0.04 0.16 -0.03 -0.04 1.64 1.69 1x5vA3 LEU 22 HB3 -0.03 -0.06 -0.41 -0.04 1.64 1.10 1x5vA3 LEU 22 HG -0.02 -0.08 -0.16 -0.04 1.64 1.34 1x5vA3 LEU 22 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1x5vA3 LEU 22 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 1x5vA3 GLN 23 H -0.01 0.80 0.21 -0.55 8.47 8.93 1x5vA3 GLN 23 HA -0.06 0.13 0.79 -0.75 4.36 4.46 1x5vA3 GLN 23 HB2 -0.01 -0.01 -0.08 -0.04 2.15 2.01 1x5vA3 GLN 23 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1x5vA3 GLN 23 HG2 0.03 -0.02 -0.10 -0.04 2.40 2.27 1x5vA3 GLN 23 HG3 -0.01 0.04 -0.40 -0.04 2.39 1.98 1x5vA3 GLN 23 HE21 -0.41 0.12 -0.09 -0.04 6.97 6.54 1x5vA3 GLN 23 HE22 -0.27 -0.02 -0.02 -0.04 7.69 7.34 1x5vA3 CYS 24 H -0.12 0.20 0.05 -0.55 8.50 8.08 1x5vA3 CYS 24 HA -0.05 0.05 0.48 -0.75 4.58 4.31 1x5vA3 CYS 24 HB2 -0.10 -0.02 -0.01 -0.04 2.97 2.80 1x5vA3 CYS 24 HB3 -0.21 -0.00 0.08 -0.04 2.97 2.79 1x5vA3 ARG 25 H 0.01 0.55 0.30 -0.55 8.46 8.77 1x5vA3 ARG 25 HA 0.26 0.05 0.74 -0.75 4.34 4.64 1x5vA3 ARG 25 HB2 0.10 -0.02 -0.01 -0.04 1.90 1.93 1x5vA3 ARG 25 HB3 0.07 0.24 0.11 -0.04 1.80 2.18 1x5vA3 ARG 25 HG2 0.14 0.07 -0.12 -0.04 1.67 1.72 1x5vA3 ARG 25 HG3 0.16 -0.08 0.07 -0.04 1.67 1.79 1x5vA3 ARG 25 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.23 1x5vA3 ARG 25 HD3 0.07 0.04 -0.05 -0.04 3.22 3.23 1x5vA3 TYR 26 H 0.16 0.13 0.13 -0.55 8.29 8.15 1x5vA3 TYR 26 HA 0.10 -0.12 0.42 -0.75 4.56 4.22 1x5vA3 TYR 26 HB2 -0.00 0.01 0.23 -0.04 3.06 3.26 1x5vA3 TYR 26 HB3 0.01 0.03 0.13 -0.04 2.98 3.11 1x5vA3 TYR 26 HD2 -0.08 -0.00 0.10 -0.04 7.15 7.13 1x5vA3 TYR 26 HE2 -0.32 0.02 0.05 -0.04 6.85 6.56 1x5vA3 GLY 27 H 0.09 0.58 0.51 -0.55 8.43 9.06 1x5vA3 GLY 27 HA2 0.07 -0.10 0.35 -0.51 4.01 3.82 1x5vA3 GLY 27 HA3 0.08 0.15 0.86 -0.51 4.01 4.58 1x5vA3 LYS 28 H 0.06 0.51 -0.12 -0.55 8.42 8.32 1x5vA3 LYS 28 HA 0.02 0.06 0.98 -0.75 4.32 4.62 1x5vA3 LYS 28 HB2 0.03 0.10 -0.10 -0.04 1.87 1.86 1x5vA3 LYS 28 HB3 0.04 0.02 -0.31 -0.04 1.79 1.50 1x5vA3 LYS 28 HG2 0.05 -0.04 -0.22 -0.04 1.46 1.21 1x5vA3 LYS 28 HG3 0.04 -0.01 -0.26 -0.04 1.46 1.19 1x5vA3 LYS 28 HD2 0.04 0.08 -0.11 -0.04 1.69 1.66 1x5vA3 LYS 28 HD3 0.04 -0.03 -0.13 -0.04 1.68 1.52 1x5vA3 LYS 28 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.88 1x5vA3 LYS 28 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1x5vA3 CYS 29 H -0.00 0.85 0.29 -0.55 8.50 9.09 1x5vA3 CYS 29 HA -0.01 0.07 0.74 -0.75 4.58 4.63 1x5vA3 CYS 29 HB2 -0.03 0.18 0.04 -0.04 2.97 3.12 1x5vA3 CYS 29 HB3 -0.04 -0.08 -0.55 -0.04 2.97 2.25 1x5vA3 LEU 30 H -0.00 0.80 0.27 -0.55 8.37 8.89 1x5vA3 LEU 30 HA 0.01 0.12 0.94 -0.75 4.35 4.67 1x5vA3 LEU 30 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 1x5vA3 LEU 30 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 1x5vA3 LEU 30 HG 0.03 0.04 -0.51 -0.04 1.64 1.16 1x5vA3 LEU 30 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1x5vA3 LEU 30 HD23 0.03 0.07 0.00 -0.04 0.89 0.96 1x5vA3 VAL 31 H 0.01 0.16 0.14 -0.55 8.24 7.99 1x5vA3 VAL 31 HA -0.01 0.06 0.58 -0.75 4.13 4.01 1x5vA3 VAL 31 HB 0.00 0.08 -0.05 -0.04 2.12 2.11 1x5vA3 VAL 31 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 1x5vA3 VAL 31 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.87 1x5vA3 GLN 32 H -0.00 0.40 0.26 -0.55 8.47 8.59 1x5vA3 GLN 32 HA 0.01 0.05 0.67 -0.75 4.36 4.34 1x5vA3 GLN 32 HB2 0.00 0.03 0.17 -0.04 2.15 2.31 1x5vA3 GLN 32 HB3 0.00 0.02 0.29 -0.04 2.02 2.29 1x5vA3 GLN 32 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 1x5vA3 GLN 32 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.26 1x5vA3 GLN 32 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.83 1x5vA3 GLN 32 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1x5vA3 VAL 33 H 0.01 0.31 0.15 -0.55 8.24 8.16 1x5vA3 VAL 33 HA 0.01 0.12 0.25 -0.75 4.13 3.75 1x5vA3 VAL 33 HB 0.01 -0.00 0.09 -0.04 2.12 2.18 1x5vA3 VAL 33 HG13 0.01 -0.00 0.02 -0.04 0.97 0.96 1x5vA3 VAL 33 HG23 0.01 0.08 -0.02 -0.04 0.95 0.98