============================================================================= 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 -5.714 -7.127 -5.806 -99.200 -91.000 TYR 11 0.840 4.415 0.209 7.892 -99.200 -91.000 TYR 26 0.840 8.226 -5.670 6.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA2 ALA 1 HA -0.01 -0.04 0.16 -0.75 4.34 3.69 1x5vA2 ALA 1 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1x5vA2 CYS 2 H -0.02 0.08 0.08 -0.55 8.50 8.10 1x5vA2 CYS 2 HA -0.02 0.30 0.74 -0.75 4.58 4.85 1x5vA2 CYS 2 HB2 -0.02 -0.07 -0.34 -0.04 2.97 2.50 1x5vA2 CYS 2 HB3 -0.01 0.03 -0.09 -0.04 2.97 2.85 1x5vA2 GLY 3 H -0.02 0.83 0.46 -0.55 8.43 9.15 1x5vA2 GLY 3 HA2 -0.04 0.07 0.56 -0.51 4.01 4.08 1x5vA2 GLY 3 HA3 -0.03 0.03 0.30 -0.51 4.01 3.79 1x5vA2 ILE 4 H -0.09 0.14 0.18 -0.55 8.25 7.93 1x5vA2 ILE 4 HA -0.07 0.21 0.78 -0.75 4.18 4.34 1x5vA2 ILE 4 HB -0.22 -0.07 0.04 -0.04 1.89 1.60 1x5vA2 ILE 4 HG12 -0.17 0.04 0.05 -0.04 1.49 1.37 1x5vA2 ILE 4 HG13 -0.40 -0.19 -0.28 -0.04 1.21 0.30 1x5vA2 ILE 4 HG23 -0.08 0.06 -0.08 -0.04 0.93 0.79 1x5vA2 ILE 4 HD13 -0.35 0.04 -0.08 -0.04 0.88 0.45 1x5vA2 LEU 5 H -0.07 0.20 0.05 -0.55 8.37 8.00 1x5vA2 LEU 5 HA 0.01 0.06 -0.20 -0.75 4.35 3.46 1x5vA2 LEU 5 HB2 0.06 -0.04 0.09 -0.04 1.64 1.71 1x5vA2 LEU 5 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 1x5vA2 LEU 5 HG 0.21 -0.00 -0.15 -0.04 1.64 1.66 1x5vA2 LEU 5 HD13 0.10 0.01 -0.03 -0.04 0.93 0.98 1x5vA2 LEU 5 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 1x5vA2 HIS 6 H -0.24 -0.06 -1.07 -0.55 8.41 6.49 1x5vA2 HIS 6 HA 0.00 0.18 0.30 -0.75 4.63 4.36 1x5vA2 HIS 6 HB2 -0.00 -0.03 0.19 -0.04 3.26 3.38 1x5vA2 HIS 6 HB3 0.00 0.15 0.09 -0.04 3.20 3.40 1x5vA2 HIS 6 HD2 -0.00 0.00 0.03 -0.04 6.97 6.96 1x5vA2 HIS 6 HE1 -0.00 0.00 -0.07 -0.04 7.75 7.64 1x5vA2 ASP 7 H -0.05 0.61 0.23 -0.55 8.40 8.63 1x5vA2 ASP 7 HA -0.02 0.16 0.98 -0.75 4.63 4.99 1x5vA2 ASP 7 HB2 -0.14 -0.04 0.03 -0.04 2.71 2.52 1x5vA2 ASP 7 HB3 -0.07 -0.10 0.21 -0.04 2.70 2.70 1x5vA2 ASN 8 H -0.01 0.13 0.18 -0.55 8.53 8.28 1x5vA2 ASN 8 HA -0.01 0.20 0.70 -0.75 4.76 4.89 1x5vA2 ASN 8 HB2 -0.03 0.09 0.13 -0.04 2.88 3.04 1x5vA2 ASN 8 HB3 -0.01 -0.02 0.18 -0.04 2.79 2.90 1x5vA2 ASN 8 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1x5vA2 ASN 8 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1x5vA2 CYS 9 H -0.02 0.57 -0.14 -0.55 8.50 8.36 1x5vA2 CYS 9 HA -0.00 0.06 0.64 -0.75 4.58 4.53 1x5vA2 CYS 9 HB2 -0.01 0.12 -0.37 -0.04 2.97 2.68 1x5vA2 CYS 9 HB3 0.01 -0.07 -0.28 -0.04 2.97 2.58 1x5vA2 VAL 10 H 0.02 0.18 0.08 -0.55 8.24 7.96 1x5vA2 VAL 10 HA 0.09 0.05 0.62 -0.75 4.13 4.13 1x5vA2 VAL 10 HB 0.06 0.03 -0.00 -0.04 2.12 2.16 1x5vA2 VAL 10 HG13 0.16 0.01 -0.13 -0.04 0.97 0.97 1x5vA2 VAL 10 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1x5vA2 TYR 11 H 0.39 0.12 0.01 -0.55 8.29 8.26 1x5vA2 TYR 11 HA 0.08 0.32 0.24 -0.75 4.56 4.44 1x5vA2 TYR 11 HB2 0.25 -0.10 0.10 -0.04 3.06 3.26 1x5vA2 TYR 11 HB3 0.11 -0.00 0.21 -0.04 2.98 3.26 1x5vA2 TYR 11 HD2 0.04 -0.11 0.15 -0.04 7.15 7.18 1x5vA2 TYR 11 HE2 0.01 -0.00 0.02 -0.04 6.85 6.83 1x5vA2 VAL 12 H -0.03 0.74 0.05 -0.55 8.24 8.45 1x5vA2 VAL 12 HA -0.05 0.15 0.77 -0.75 4.13 4.25 1x5vA2 VAL 12 HB 0.03 0.01 -0.19 -0.04 2.12 1.93 1x5vA2 VAL 12 HG13 0.01 0.07 -0.04 -0.04 0.97 0.96 1x5vA2 VAL 12 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.81 1x5vA2 PRO 13 HA -0.12 0.06 0.43 -0.51 4.44 4.31 1x5vA2 PRO 13 HB2 -0.11 0.06 -0.02 -0.04 2.28 2.16 1x5vA2 PRO 13 HB3 -0.23 0.03 0.07 -0.04 2.02 1.85 1x5vA2 PRO 13 HG2 -0.13 0.00 0.05 -0.04 2.03 1.91 1x5vA2 PRO 13 HG3 -0.34 0.07 0.01 -0.04 2.03 1.73 1x5vA2 PRO 13 HD2 -0.18 0.15 0.07 -0.04 3.68 3.68 1x5vA2 PRO 13 HD3 -0.65 0.15 -0.27 -0.04 3.65 2.84 1x5vA2 ALA 14 H -0.07 0.12 -0.18 -0.55 8.40 7.72 1x5vA2 ALA 14 HA -0.03 0.06 0.28 -0.75 4.34 3.90 1x5vA2 ALA 14 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 1x5vA2 GLN 15 H -0.03 0.06 -0.47 -0.55 8.47 7.48 1x5vA2 GLN 15 HA -0.02 0.23 0.82 -0.75 4.36 4.64 1x5vA2 GLN 15 HB2 -0.01 -0.04 -0.09 -0.04 2.15 1.97 1x5vA2 GLN 15 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1x5vA2 GLN 15 HG2 -0.01 0.05 0.02 -0.04 2.40 2.41 1x5vA2 GLN 15 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 1x5vA2 GLN 15 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 1x5vA2 GLN 15 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 1x5vA2 ASN 16 H -0.03 0.44 -0.43 -0.55 8.53 7.97 1x5vA2 ASN 16 HA -0.04 0.10 0.47 -0.75 4.76 4.54 1x5vA2 ASN 16 HB2 -0.05 0.03 0.28 -0.04 2.88 3.10 1x5vA2 ASN 16 HB3 -0.03 0.01 0.19 -0.04 2.79 2.92 1x5vA2 ASN 16 HD21 -0.05 -0.04 0.12 -0.04 7.03 7.03 1x5vA2 ASN 16 HD22 -0.03 0.34 0.24 -0.04 7.74 8.25 1x5vA2 PRO 17 HA -0.01 0.15 0.57 -0.51 4.44 4.64 1x5vA2 PRO 17 HB2 -0.01 -0.03 0.17 -0.04 2.28 2.36 1x5vA2 PRO 17 HB3 -0.01 0.08 0.16 -0.04 2.02 2.20 1x5vA2 PRO 17 HG2 -0.01 -0.06 0.03 -0.04 2.03 1.95 1x5vA2 PRO 17 HG3 -0.01 0.00 0.13 -0.04 2.03 2.11 1x5vA2 PRO 17 HD2 -0.02 -0.06 0.21 -0.04 3.68 3.77 1x5vA2 PRO 17 HD3 -0.02 0.31 0.28 -0.04 3.65 4.18 1x5vA2 CYS 18 H -0.02 0.04 -0.36 -0.55 8.50 7.61 1x5vA2 CYS 18 HA -0.02 -0.01 0.77 -0.75 4.58 4.56 1x5vA2 CYS 18 HB2 -0.02 -0.06 -0.10 -0.04 2.97 2.74 1x5vA2 CYS 18 HB3 -0.02 0.09 -0.20 -0.04 2.97 2.81 1x5vA2 CYS 19 H -0.02 0.70 0.14 -0.55 8.50 8.76 1x5vA2 CYS 19 HA -0.01 0.01 0.44 -0.75 4.58 4.26 1x5vA2 CYS 19 HB2 -0.02 -0.08 0.06 -0.04 2.97 2.89 1x5vA2 CYS 19 HB3 -0.01 0.02 0.00 -0.04 2.97 2.94 1x5vA2 ARG 20 H -0.01 0.12 0.19 -0.55 8.46 8.21 1x5vA2 ARG 20 HA -0.01 0.05 0.36 -0.75 4.34 3.98 1x5vA2 ARG 20 HB2 -0.01 0.07 0.17 -0.04 1.90 2.09 1x5vA2 ARG 20 HB3 -0.01 -0.03 0.18 -0.04 1.80 1.90 1x5vA2 ARG 20 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 1x5vA2 ARG 20 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.46 1x5vA2 ARG 20 HD2 -0.01 -0.03 0.08 -0.04 3.22 3.22 1x5vA2 ARG 20 HD3 -0.01 0.05 0.05 -0.04 3.22 3.26 1x5vA2 GLY 21 H -0.01 0.19 0.22 -0.55 8.43 8.28 1x5vA2 GLY 21 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 1x5vA2 GLY 21 HA3 -0.00 0.17 0.80 -0.51 4.01 4.46 1x5vA2 LEU 22 H -0.01 0.74 0.17 -0.55 8.37 8.72 1x5vA2 LEU 22 HA 0.00 0.02 0.98 -0.75 4.35 4.60 1x5vA2 LEU 22 HB2 -0.01 0.02 -0.10 -0.04 1.64 1.52 1x5vA2 LEU 22 HB3 -0.00 0.03 -0.18 -0.04 1.64 1.45 1x5vA2 LEU 22 HG -0.00 0.10 -0.23 -0.04 1.64 1.47 1x5vA2 LEU 22 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1x5vA2 LEU 22 HD23 0.01 0.00 -0.18 -0.04 0.89 0.68 1x5vA2 GLN 23 H 0.01 0.85 0.25 -0.55 8.47 9.02 1x5vA2 GLN 23 HA -0.03 0.14 0.91 -0.75 4.36 4.64 1x5vA2 GLN 23 HB2 -0.00 0.01 -0.16 -0.04 2.15 1.96 1x5vA2 GLN 23 HB3 0.01 0.00 -0.03 -0.04 2.02 1.96 1x5vA2 GLN 23 HG2 0.00 -0.01 -0.12 -0.04 2.40 2.24 1x5vA2 GLN 23 HG3 -0.01 0.03 -0.38 -0.04 2.39 1.99 1x5vA2 GLN 23 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.81 1x5vA2 GLN 23 HE22 -0.09 -0.01 -0.02 -0.04 7.69 7.52 1x5vA2 CYS 24 H -0.05 0.20 0.05 -0.55 8.50 8.16 1x5vA2 CYS 24 HA 0.01 0.02 0.45 -0.75 4.58 4.31 1x5vA2 CYS 24 HB2 -0.05 -0.05 0.05 -0.04 2.97 2.87 1x5vA2 CYS 24 HB3 0.00 0.19 -0.28 -0.04 2.97 2.85 1x5vA2 ARG 25 H 0.07 0.48 0.35 -0.55 8.46 8.81 1x5vA2 ARG 25 HA 0.37 0.04 0.70 -0.75 4.34 4.69 1x5vA2 ARG 25 HB2 0.12 -0.02 0.04 -0.04 1.90 2.00 1x5vA2 ARG 25 HB3 0.09 0.22 0.11 -0.04 1.80 2.18 1x5vA2 ARG 25 HG2 0.12 0.06 -0.35 -0.04 1.67 1.46 1x5vA2 ARG 25 HG3 0.15 -0.07 0.03 -0.04 1.67 1.74 1x5vA2 ARG 25 HD2 0.06 0.01 -0.10 -0.04 3.22 3.15 1x5vA2 ARG 25 HD3 0.06 0.01 -0.06 -0.04 3.22 3.19 1x5vA2 TYR 26 H 0.42 0.14 0.10 -0.55 8.29 8.39 1x5vA2 TYR 26 HA 0.14 -0.10 0.43 -0.75 4.56 4.27 1x5vA2 TYR 26 HB2 -0.08 0.01 0.20 -0.04 3.06 3.15 1x5vA2 TYR 26 HB3 -0.05 0.02 0.24 -0.04 2.98 3.14 1x5vA2 TYR 26 HD2 0.02 -0.10 0.08 -0.04 7.15 7.11 1x5vA2 TYR 26 HE2 0.00 -0.00 0.00 -0.04 6.85 6.82 1x5vA2 GLY 27 H -0.03 0.60 0.44 -0.55 8.43 8.90 1x5vA2 GLY 27 HA2 -0.21 -0.08 0.38 -0.51 4.01 3.60 1x5vA2 GLY 27 HA3 -0.10 0.12 0.71 -0.51 4.01 4.22 1x5vA2 LYS 28 H 0.02 0.35 -0.03 -0.55 8.42 8.21 1x5vA2 LYS 28 HA -0.00 -0.03 0.75 -0.75 4.32 4.28 1x5vA2 LYS 28 HB2 0.02 0.04 -0.34 -0.04 1.87 1.54 1x5vA2 LYS 28 HB3 0.00 0.02 -0.35 -0.04 1.79 1.42 1x5vA2 LYS 28 HG2 0.01 -0.07 -0.25 -0.04 1.46 1.11 1x5vA2 LYS 28 HG3 0.03 0.03 -0.40 -0.04 1.46 1.08 1x5vA2 LYS 28 HD2 0.05 0.04 -0.20 -0.04 1.69 1.55 1x5vA2 LYS 28 HD3 0.03 -0.02 -0.19 -0.04 1.68 1.45 1x5vA2 LYS 28 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 1x5vA2 LYS 28 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.91 1x5vA2 CYS 29 H 0.00 0.79 0.21 -0.55 8.50 8.96 1x5vA2 CYS 29 HA 0.02 -0.01 0.72 -0.75 4.58 4.56 1x5vA2 CYS 29 HB2 -0.01 -0.05 -0.10 -0.04 2.97 2.76 1x5vA2 CYS 29 HB3 -0.02 0.24 -0.05 -0.04 2.97 3.10 1x5vA2 LEU 30 H 0.02 0.80 0.28 -0.55 8.37 8.93 1x5vA2 LEU 30 HA 0.04 0.27 0.85 -0.75 4.35 4.76 1x5vA2 LEU 30 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 1x5vA2 LEU 30 HB3 0.03 -0.02 0.11 -0.04 1.64 1.73 1x5vA2 LEU 30 HG 0.04 0.04 -0.41 -0.04 1.64 1.27 1x5vA2 LEU 30 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 1x5vA2 LEU 30 HD23 0.04 0.05 -0.07 -0.04 0.89 0.87 1x5vA2 VAL 31 H 0.03 0.20 0.18 -0.55 8.24 8.10 1x5vA2 VAL 31 HA 0.02 0.06 0.68 -0.75 4.13 4.13 1x5vA2 VAL 31 HB 0.02 0.10 -0.06 -0.04 2.12 2.13 1x5vA2 VAL 31 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 1x5vA2 VAL 31 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 1x5vA2 GLN 32 H 0.01 0.37 0.33 -0.55 8.47 8.63 1x5vA2 GLN 32 HA 0.01 0.02 0.76 -0.75 4.36 4.40 1x5vA2 GLN 32 HB2 0.00 0.26 0.29 -0.04 2.15 2.66 1x5vA2 GLN 32 HB3 0.01 -0.04 0.04 -0.04 2.02 1.98 1x5vA2 GLN 32 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 1x5vA2 GLN 32 HG3 0.00 -0.07 -0.12 -0.04 2.39 2.16 1x5vA2 GLN 32 HE21 -0.01 -0.00 -0.09 -0.04 6.97 6.82 1x5vA2 GLN 32 HE22 -0.01 -0.03 -0.12 -0.04 7.69 7.49 1x5vA2 VAL 33 H 0.01 0.20 0.09 -0.55 8.24 8.00 1x5vA2 VAL 33 HA 0.01 0.14 0.25 -0.75 4.13 3.77 1x5vA2 VAL 33 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1x5vA2 VAL 33 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 1x5vA2 VAL 33 HG23 0.01 0.04 0.01 -0.04 0.95 0.97