============================================================================= 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 -4.885 -7.279 -6.666 -99.200 -91.000 TYR 11 0.840 7.806 -1.145 6.873 -99.200 -91.000 TYR 26 0.840 6.995 -7.044 6.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA11 ALA 1 HA -0.01 -0.14 0.19 -0.75 4.34 3.63 1x5vA11 ALA 1 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1x5vA11 CYS 2 H -0.02 0.07 0.04 -0.55 8.50 8.04 1x5vA11 CYS 2 HA -0.02 0.21 0.71 -0.75 4.58 4.73 1x5vA11 CYS 2 HB2 -0.01 0.01 0.07 -0.04 2.97 2.99 1x5vA11 CYS 2 HB3 -0.02 -0.06 0.09 -0.04 2.97 2.94 1x5vA11 GLY 3 H -0.02 0.69 0.37 -0.55 8.43 8.93 1x5vA11 GLY 3 HA2 -0.04 0.00 0.37 -0.51 4.01 3.82 1x5vA11 GLY 3 HA3 -0.03 -0.06 0.10 -0.51 4.01 3.52 1x5vA11 ILE 4 H -0.10 0.14 0.22 -0.55 8.25 7.96 1x5vA11 ILE 4 HA -0.09 0.17 0.68 -0.75 4.18 4.19 1x5vA11 ILE 4 HB -0.34 -0.07 0.05 -0.04 1.89 1.48 1x5vA11 ILE 4 HG12 -0.18 0.07 0.09 -0.04 1.49 1.43 1x5vA11 ILE 4 HG13 -0.44 -0.18 -0.30 -0.04 1.21 0.26 1x5vA11 ILE 4 HG23 -0.10 0.09 -0.03 -0.04 0.93 0.85 1x5vA11 ILE 4 HD13 -0.32 0.03 -0.05 -0.04 0.88 0.50 1x5vA11 LEU 5 H -0.10 0.17 0.12 -0.55 8.37 8.01 1x5vA11 LEU 5 HA -0.01 0.20 0.27 -0.75 4.35 4.06 1x5vA11 LEU 5 HB2 0.05 -0.01 0.25 -0.04 1.64 1.89 1x5vA11 LEU 5 HB3 0.02 -0.02 0.15 -0.04 1.64 1.74 1x5vA11 LEU 5 HG 0.21 -0.00 -0.08 -0.04 1.64 1.72 1x5vA11 LEU 5 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 1x5vA11 LEU 5 HD23 0.03 -0.00 0.05 -0.04 0.89 0.93 1x5vA11 HIS 6 H -0.31 -0.06 -1.18 -0.55 8.41 6.32 1x5vA11 HIS 6 HA -0.00 0.11 0.37 -0.75 4.63 4.36 1x5vA11 HIS 6 HB2 -0.00 -0.02 0.17 -0.04 3.26 3.37 1x5vA11 HIS 6 HB3 -0.00 0.12 0.02 -0.04 3.20 3.29 1x5vA11 HIS 6 HD2 -0.00 0.01 0.03 -0.04 6.97 6.96 1x5vA11 HIS 6 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.66 1x5vA11 ASP 7 H -0.05 0.62 0.20 -0.55 8.40 8.62 1x5vA11 ASP 7 HA -0.02 0.15 1.02 -0.75 4.63 5.03 1x5vA11 ASP 7 HB2 -0.12 -0.10 0.09 -0.04 2.71 2.54 1x5vA11 ASP 7 HB3 -0.06 -0.00 0.18 -0.04 2.70 2.78 1x5vA11 ASN 8 H -0.00 0.16 0.15 -0.55 8.53 8.29 1x5vA11 ASN 8 HA -0.01 0.27 0.80 -0.75 4.76 5.06 1x5vA11 ASN 8 HB2 -0.03 0.05 0.10 -0.04 2.88 2.96 1x5vA11 ASN 8 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.82 1x5vA11 ASN 8 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.93 1x5vA11 ASN 8 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 1x5vA11 CYS 9 H -0.02 0.48 0.19 -0.55 8.50 8.61 1x5vA11 CYS 9 HA -0.01 0.11 0.68 -0.75 4.58 4.60 1x5vA11 CYS 9 HB2 -0.00 0.00 0.07 -0.04 2.97 3.00 1x5vA11 CYS 9 HB3 -0.01 0.05 -0.33 -0.04 2.97 2.64 1x5vA11 VAL 10 H -0.01 0.21 0.13 -0.55 8.24 8.01 1x5vA11 VAL 10 HA 0.09 0.12 0.86 -0.75 4.13 4.45 1x5vA11 VAL 10 HB -0.12 0.00 -0.04 -0.04 2.12 1.92 1x5vA11 VAL 10 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 1x5vA11 VAL 10 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 1x5vA11 TYR 11 H 0.44 0.12 -0.02 -0.55 8.29 8.28 1x5vA11 TYR 11 HA 0.02 0.14 0.33 -0.75 4.56 4.30 1x5vA11 TYR 11 HB2 0.04 0.01 0.14 -0.04 3.06 3.21 1x5vA11 TYR 11 HB3 0.07 0.05 -0.02 -0.04 2.98 3.04 1x5vA11 TYR 11 HD2 0.08 -0.02 0.09 -0.04 7.15 7.25 1x5vA11 TYR 11 HE2 0.16 0.01 0.03 -0.04 6.85 7.01 1x5vA11 VAL 12 H -0.00 0.73 0.27 -0.55 8.24 8.69 1x5vA11 VAL 12 HA -0.07 0.16 0.80 -0.75 4.13 4.28 1x5vA11 VAL 12 HB -0.06 0.09 0.07 -0.04 2.12 2.18 1x5vA11 VAL 12 HG13 -0.05 -0.07 -0.05 -0.04 0.97 0.76 1x5vA11 VAL 12 HG23 -0.19 -0.02 -0.29 -0.04 0.95 0.42 1x5vA11 PRO 13 HA 0.01 0.06 0.41 -0.51 4.44 4.42 1x5vA11 PRO 13 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1x5vA11 PRO 13 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1x5vA11 PRO 13 HG2 0.03 0.06 0.03 -0.04 2.03 2.11 1x5vA11 PRO 13 HG3 0.04 0.04 0.00 -0.04 2.03 2.07 1x5vA11 PRO 13 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 1x5vA11 PRO 13 HD3 0.04 0.25 -0.27 -0.04 3.65 3.62 1x5vA11 ALA 14 H -0.01 0.10 -0.25 -0.55 8.40 7.69 1x5vA11 ALA 14 HA -0.01 0.05 0.30 -0.75 4.34 3.93 1x5vA11 ALA 14 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1x5vA11 GLN 15 H -0.02 0.14 -0.54 -0.55 8.47 7.50 1x5vA11 GLN 15 HA -0.01 0.19 0.64 -0.75 4.36 4.43 1x5vA11 GLN 15 HB2 -0.01 -0.03 -0.09 -0.04 2.15 1.98 1x5vA11 GLN 15 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.04 1x5vA11 GLN 15 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.31 1x5vA11 GLN 15 HG3 -0.01 0.03 0.03 -0.04 2.39 2.39 1x5vA11 GLN 15 HE21 -0.01 0.01 0.04 -0.04 6.97 6.96 1x5vA11 GLN 15 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1x5vA11 ASN 16 H -0.00 0.45 -0.16 -0.55 8.53 8.27 1x5vA11 ASN 16 HA 0.00 0.06 0.58 -0.75 4.76 4.65 1x5vA11 ASN 16 HB2 0.00 -0.03 0.24 -0.04 2.88 3.06 1x5vA11 ASN 16 HB3 0.00 0.03 0.21 -0.04 2.79 2.99 1x5vA11 ASN 16 HD21 0.02 -0.05 0.05 -0.04 7.03 7.01 1x5vA11 ASN 16 HD22 0.01 0.10 0.04 -0.04 7.74 7.85 1x5vA11 PRO 17 HA -0.01 0.17 0.44 -0.51 4.44 4.53 1x5vA11 PRO 17 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.21 1x5vA11 PRO 17 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1x5vA11 PRO 17 HG2 -0.01 -0.08 -0.04 -0.04 2.03 1.87 1x5vA11 PRO 17 HG3 -0.01 -0.01 0.10 -0.04 2.03 2.07 1x5vA11 PRO 17 HD2 0.00 -0.08 0.24 -0.04 3.68 3.80 1x5vA11 PRO 17 HD3 -0.01 0.45 0.44 -0.04 3.65 4.49 1x5vA11 CYS 18 H -0.00 0.03 -0.34 -0.55 8.50 7.64 1x5vA11 CYS 18 HA -0.02 -0.08 0.49 -0.75 4.58 4.22 1x5vA11 CYS 18 HB2 -0.00 0.04 -0.16 -0.04 2.97 2.81 1x5vA11 CYS 18 HB3 -0.01 0.05 -0.23 -0.04 2.97 2.74 1x5vA11 CYS 19 H -0.02 0.54 0.18 -0.55 8.50 8.66 1x5vA11 CYS 19 HA -0.01 0.07 0.68 -0.75 4.58 4.57 1x5vA11 CYS 19 HB2 -0.01 -0.05 0.08 -0.04 2.97 2.95 1x5vA11 CYS 19 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 1x5vA11 ARG 20 H -0.00 0.20 0.18 -0.55 8.46 8.29 1x5vA11 ARG 20 HA 0.00 -0.00 0.26 -0.75 4.34 3.85 1x5vA11 ARG 20 HB2 0.00 -0.02 0.04 -0.04 1.90 1.88 1x5vA11 ARG 20 HB3 -0.00 0.10 0.14 -0.04 1.80 2.00 1x5vA11 ARG 20 HG2 -0.00 -0.02 0.14 -0.04 1.67 1.75 1x5vA11 ARG 20 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 1x5vA11 ARG 20 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1x5vA11 ARG 20 HD3 -0.00 0.05 0.05 -0.04 3.22 3.28 1x5vA11 GLY 21 H 0.00 0.17 0.15 -0.55 8.43 8.21 1x5vA11 GLY 21 HA2 0.00 -0.01 0.43 -0.51 4.01 3.92 1x5vA11 GLY 21 HA3 0.00 0.15 0.50 -0.51 4.01 4.15 1x5vA11 LEU 22 H 0.00 0.71 0.14 -0.55 8.37 8.67 1x5vA11 LEU 22 HA 0.01 -0.11 0.88 -0.75 4.35 4.37 1x5vA11 LEU 22 HB2 -0.01 0.07 -0.11 -0.04 1.64 1.55 1x5vA11 LEU 22 HB3 -0.00 -0.01 -0.45 -0.04 1.64 1.14 1x5vA11 LEU 22 HG 0.00 -0.13 -0.14 -0.04 1.64 1.33 1x5vA11 LEU 22 HD13 -0.00 0.02 -0.22 -0.04 0.93 0.69 1x5vA11 LEU 22 HD23 -0.02 0.07 -0.22 -0.04 0.89 0.68 1x5vA11 GLN 23 H 0.01 0.86 0.20 -0.55 8.47 9.00 1x5vA11 GLN 23 HA 0.02 0.10 0.90 -0.75 4.36 4.63 1x5vA11 GLN 23 HB2 0.02 0.07 0.03 -0.04 2.15 2.23 1x5vA11 GLN 23 HB3 0.03 0.01 -0.15 -0.04 2.02 1.87 1x5vA11 GLN 23 HG2 0.01 -0.03 -0.37 -0.04 2.40 1.97 1x5vA11 GLN 23 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 1x5vA11 GLN 23 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 1x5vA11 GLN 23 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.63 1x5vA11 CYS 24 H 0.04 0.17 0.03 -0.55 8.50 8.19 1x5vA11 CYS 24 HA 0.03 0.12 0.56 -0.75 4.58 4.54 1x5vA11 CYS 24 HB2 0.05 -0.05 0.04 -0.04 2.97 2.97 1x5vA11 CYS 24 HB3 0.08 -0.02 -0.51 -0.04 2.97 2.49 1x5vA11 ARG 25 H 0.04 0.63 0.37 -0.55 8.46 8.94 1x5vA11 ARG 25 HA 0.05 0.07 0.74 -0.75 4.34 4.45 1x5vA11 ARG 25 HB2 0.03 0.12 0.10 -0.04 1.90 2.10 1x5vA11 ARG 25 HB3 0.04 -0.06 0.06 -0.04 1.80 1.80 1x5vA11 ARG 25 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.58 1x5vA11 ARG 25 HG3 0.03 0.09 -0.06 -0.04 1.67 1.69 1x5vA11 ARG 25 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 1x5vA11 ARG 25 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1x5vA11 TYR 26 H 0.07 0.14 0.11 -0.55 8.29 8.05 1x5vA11 TYR 26 HA 0.01 -0.04 0.34 -0.75 4.56 4.12 1x5vA11 TYR 26 HB2 -0.31 0.01 0.17 -0.04 3.06 2.89 1x5vA11 TYR 26 HB3 -0.10 0.00 0.21 -0.04 2.98 3.05 1x5vA11 TYR 26 HD2 -0.12 -0.02 0.04 -0.04 7.15 7.01 1x5vA11 TYR 26 HE2 0.06 -0.00 -0.01 -0.04 6.85 6.85 1x5vA11 GLY 27 H -0.08 0.25 0.29 -0.55 8.43 8.34 1x5vA11 GLY 27 HA2 -0.20 -0.04 0.42 -0.51 4.01 3.69 1x5vA11 GLY 27 HA3 -0.15 0.13 0.84 -0.51 4.01 4.32 1x5vA11 LYS 28 H -0.00 0.30 -0.38 -0.55 8.42 7.78 1x5vA11 LYS 28 HA -0.00 0.15 0.80 -0.75 4.32 4.51 1x5vA11 LYS 28 HB2 0.01 -0.03 -0.11 -0.04 1.87 1.71 1x5vA11 LYS 28 HB3 0.02 0.07 -0.27 -0.04 1.79 1.57 1x5vA11 LYS 28 HG2 0.01 0.01 -0.27 -0.04 1.46 1.18 1x5vA11 LYS 28 HG3 -0.01 -0.06 -0.41 -0.04 1.46 0.94 1x5vA11 LYS 28 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 1x5vA11 LYS 28 HD3 0.03 0.04 -0.11 -0.04 1.68 1.59 1x5vA11 LYS 28 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.86 1x5vA11 LYS 28 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1x5vA11 CYS 29 H -0.00 0.83 0.25 -0.55 8.50 9.03 1x5vA11 CYS 29 HA 0.01 0.06 0.68 -0.75 4.58 4.58 1x5vA11 CYS 29 HB2 -0.01 -0.03 -0.03 -0.04 2.97 2.86 1x5vA11 CYS 29 HB3 -0.03 0.08 0.20 -0.04 2.97 3.18 1x5vA11 LEU 30 H 0.02 0.80 0.31 -0.55 8.37 8.94 1x5vA11 LEU 30 HA 0.02 0.12 0.91 -0.75 4.35 4.64 1x5vA11 LEU 30 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 1x5vA11 LEU 30 HB3 0.02 0.01 0.02 -0.04 1.64 1.66 1x5vA11 LEU 30 HG 0.02 -0.01 -0.49 -0.04 1.64 1.12 1x5vA11 LEU 30 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1x5vA11 LEU 30 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 1x5vA11 VAL 31 H 0.02 0.16 0.16 -0.55 8.24 8.03 1x5vA11 VAL 31 HA 0.01 -0.01 0.45 -0.75 4.13 3.82 1x5vA11 VAL 31 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 1x5vA11 VAL 31 HG13 0.01 0.03 -0.19 -0.04 0.97 0.77 1x5vA11 VAL 31 HG23 0.01 0.00 0.05 -0.04 0.95 0.98 1x5vA11 GLN 32 H 0.01 0.38 0.39 -0.55 8.47 8.70 1x5vA11 GLN 32 HA 0.01 0.08 0.54 -0.75 4.36 4.23 1x5vA11 GLN 32 HB2 0.01 -0.09 0.04 -0.04 2.15 2.06 1x5vA11 GLN 32 HB3 0.01 0.16 0.25 -0.04 2.02 2.40 1x5vA11 GLN 32 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.32 1x5vA11 GLN 32 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 1x5vA11 GLN 32 HE21 0.01 0.00 -0.03 -0.04 6.97 6.92 1x5vA11 GLN 32 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1x5vA11 VAL 33 H 0.01 0.57 0.19 -0.55 8.24 8.47 1x5vA11 VAL 33 HA 0.01 0.18 0.58 -0.75 4.13 4.15 1x5vA11 VAL 33 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 1x5vA11 VAL 33 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1x5vA11 VAL 33 HG23 0.01 0.05 0.08 -0.04 0.95 1.05