============================================================================= 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 -5.269 -7.453 -5.474 -99.200 -91.000 TYR 11 0.840 3.266 1.282 7.340 -99.200 -91.000 TYR 26 0.840 6.133 -2.956 8.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA24 ALA 1 HA -0.02 -0.12 0.21 -0.75 4.34 3.66 1x5vA24 ALA 1 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 1x5vA24 CYS 2 H -0.02 -0.00 0.08 -0.55 8.50 8.01 1x5vA24 CYS 2 HA -0.03 0.54 0.61 -0.75 4.58 4.94 1x5vA24 CYS 2 HB2 -0.03 -0.02 -0.26 -0.04 2.97 2.62 1x5vA24 CYS 2 HB3 -0.03 -0.03 0.02 -0.04 2.97 2.90 1x5vA24 GLY 3 H -0.04 0.77 -0.03 -0.55 8.43 8.58 1x5vA24 GLY 3 HA2 -0.05 0.10 0.59 -0.51 4.01 4.13 1x5vA24 GLY 3 HA3 -0.05 0.00 0.17 -0.51 4.01 3.63 1x5vA24 ILE 4 H -0.09 0.12 0.12 -0.55 8.25 7.85 1x5vA24 ILE 4 HA -0.09 0.19 0.62 -0.75 4.18 4.15 1x5vA24 ILE 4 HB -0.24 -0.07 0.05 -0.04 1.89 1.58 1x5vA24 ILE 4 HG12 -0.15 0.02 0.04 -0.04 1.49 1.36 1x5vA24 ILE 4 HG13 -0.39 -0.14 -0.32 -0.04 1.21 0.32 1x5vA24 ILE 4 HG23 -0.09 0.06 -0.07 -0.04 0.93 0.79 1x5vA24 ILE 4 HD13 -0.25 0.04 -0.06 -0.04 0.88 0.56 1x5vA24 LEU 5 H -0.13 0.20 0.05 -0.55 8.37 7.95 1x5vA24 LEU 5 HA -0.04 0.02 -0.12 -0.75 4.35 3.46 1x5vA24 LEU 5 HB2 0.02 -0.07 0.16 -0.04 1.64 1.71 1x5vA24 LEU 5 HB3 -0.03 0.04 0.08 -0.04 1.64 1.69 1x5vA24 LEU 5 HG 0.13 0.07 -0.26 -0.04 1.64 1.54 1x5vA24 LEU 5 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 1x5vA24 LEU 5 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.73 1x5vA24 HIS 6 H -0.36 -0.09 -1.00 -0.55 8.41 6.41 1x5vA24 HIS 6 HA -0.00 0.52 0.62 -0.75 4.63 5.01 1x5vA24 HIS 6 HB2 0.00 -0.01 0.21 -0.04 3.26 3.42 1x5vA24 HIS 6 HB3 -0.00 0.07 0.02 -0.04 3.20 3.25 1x5vA24 HIS 6 HD2 -0.00 -0.00 -0.14 -0.04 6.97 6.78 1x5vA24 HIS 6 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 1x5vA24 ASP 7 H -0.05 0.45 0.12 -0.55 8.40 8.37 1x5vA24 ASP 7 HA 0.01 0.21 0.95 -0.75 4.63 5.04 1x5vA24 ASP 7 HB2 -0.09 -0.22 0.15 -0.04 2.71 2.51 1x5vA24 ASP 7 HB3 -0.04 0.05 0.07 -0.04 2.70 2.73 1x5vA24 ASN 8 H -0.00 0.16 0.21 -0.55 8.53 8.35 1x5vA24 ASN 8 HA 0.01 0.28 1.10 -0.75 4.76 5.40 1x5vA24 ASN 8 HB2 0.02 0.01 0.04 -0.04 2.88 2.90 1x5vA24 ASN 8 HB3 0.01 -0.05 0.17 -0.04 2.79 2.87 1x5vA24 ASN 8 HD21 0.00 -0.04 -0.17 -0.04 7.03 6.78 1x5vA24 ASN 8 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 1x5vA24 CYS 9 H 0.00 0.62 -0.00 -0.55 8.50 8.57 1x5vA24 CYS 9 HA -0.01 0.01 0.44 -0.75 4.58 4.26 1x5vA24 CYS 9 HB2 -0.05 0.09 0.03 -0.04 2.97 3.00 1x5vA24 CYS 9 HB3 -0.03 0.18 -0.01 -0.04 2.97 3.07 1x5vA24 VAL 10 H -0.02 0.17 0.10 -0.55 8.24 7.94 1x5vA24 VAL 10 HA -0.02 -0.03 0.68 -0.75 4.13 4.02 1x5vA24 VAL 10 HB 0.01 0.02 0.04 -0.04 2.12 2.15 1x5vA24 VAL 10 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1x5vA24 VAL 10 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 1x5vA24 TYR 11 H -0.16 0.06 -0.07 -0.55 8.29 7.57 1x5vA24 TYR 11 HA -0.20 0.35 0.34 -0.75 4.56 4.30 1x5vA24 TYR 11 HB2 -0.90 -0.14 0.02 -0.04 3.06 2.00 1x5vA24 TYR 11 HB3 -0.83 -0.04 0.20 -0.04 2.98 2.27 1x5vA24 TYR 11 HD2 -0.17 -0.14 -0.01 -0.04 7.15 6.78 1x5vA24 TYR 11 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.73 1x5vA24 VAL 12 H -0.10 0.69 0.18 -0.55 8.24 8.45 1x5vA24 VAL 12 HA 0.04 0.17 0.78 -0.75 4.13 4.37 1x5vA24 VAL 12 HB -0.00 0.01 -0.16 -0.04 2.12 1.93 1x5vA24 VAL 12 HG13 -0.03 0.08 -0.02 -0.04 0.97 0.96 1x5vA24 VAL 12 HG23 -0.00 -0.07 -0.07 -0.04 0.95 0.76 1x5vA24 PRO 13 HA -0.09 0.10 0.37 -0.51 4.44 4.31 1x5vA24 PRO 13 HB2 0.01 0.06 -0.02 -0.04 2.28 2.28 1x5vA24 PRO 13 HB3 -0.00 0.04 0.07 -0.04 2.02 2.10 1x5vA24 PRO 13 HG2 0.04 -0.02 0.09 -0.04 2.03 2.10 1x5vA24 PRO 13 HG3 0.12 0.08 0.04 -0.04 2.03 2.23 1x5vA24 PRO 13 HD2 0.07 0.12 0.16 -0.04 3.68 3.98 1x5vA24 PRO 13 HD3 0.20 0.20 -0.12 -0.04 3.65 3.89 1x5vA24 ALA 14 H 0.00 0.13 -0.14 -0.55 8.40 7.84 1x5vA24 ALA 14 HA -0.01 0.07 0.29 -0.75 4.34 3.94 1x5vA24 ALA 14 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 1x5vA24 GLN 15 H -0.02 0.05 -0.71 -0.55 8.47 7.24 1x5vA24 GLN 15 HA -0.02 0.22 0.75 -0.75 4.36 4.56 1x5vA24 GLN 15 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.02 1x5vA24 GLN 15 HB3 -0.02 0.00 0.14 -0.04 2.02 2.10 1x5vA24 GLN 15 HG2 -0.01 -0.06 -0.37 -0.04 2.40 1.92 1x5vA24 GLN 15 HG3 -0.01 -0.04 -0.06 -0.04 2.39 2.24 1x5vA24 GLN 15 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1x5vA24 GLN 15 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1x5vA24 ASN 16 H -0.04 0.43 -0.28 -0.55 8.53 8.10 1x5vA24 ASN 16 HA -0.07 0.06 0.69 -0.75 4.76 4.68 1x5vA24 ASN 16 HB2 -0.08 -0.05 0.22 -0.04 2.88 2.93 1x5vA24 ASN 16 HB3 -0.05 0.03 0.19 -0.04 2.79 2.91 1x5vA24 ASN 16 HD21 -0.11 -0.07 0.08 -0.04 7.03 6.90 1x5vA24 ASN 16 HD22 -0.10 0.38 0.11 -0.04 7.74 8.09 1x5vA24 PRO 17 HA -0.03 0.13 0.36 -0.51 4.44 4.39 1x5vA24 PRO 17 HB2 -0.03 -0.03 0.07 -0.04 2.28 2.25 1x5vA24 PRO 17 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1x5vA24 PRO 17 HG2 -0.05 -0.08 0.03 -0.04 2.03 1.89 1x5vA24 PRO 17 HG3 -0.04 0.03 0.14 -0.04 2.03 2.12 1x5vA24 PRO 17 HD2 -0.07 -0.05 0.23 -0.04 3.68 3.75 1x5vA24 PRO 17 HD3 -0.05 0.47 0.47 -0.04 3.65 4.49 1x5vA24 CYS 18 H -0.06 0.07 -0.28 -0.55 8.50 7.69 1x5vA24 CYS 18 HA -0.05 -0.00 0.56 -0.75 4.58 4.34 1x5vA24 CYS 18 HB2 -0.06 0.04 -0.18 -0.04 2.97 2.73 1x5vA24 CYS 18 HB3 -0.05 0.06 -0.14 -0.04 2.97 2.80 1x5vA24 CYS 19 H -0.04 0.55 0.15 -0.55 8.50 8.61 1x5vA24 CYS 19 HA -0.03 0.07 0.52 -0.75 4.58 4.38 1x5vA24 CYS 19 HB2 -0.04 0.03 0.08 -0.04 2.97 3.00 1x5vA24 CYS 19 HB3 -0.03 0.04 -0.11 -0.04 2.97 2.83 1x5vA24 ARG 20 H -0.02 0.12 0.15 -0.55 8.46 8.15 1x5vA24 ARG 20 HA -0.03 0.05 0.39 -0.75 4.34 4.00 1x5vA24 ARG 20 HB2 -0.02 -0.03 0.20 -0.04 1.90 2.02 1x5vA24 ARG 20 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 1x5vA24 ARG 20 HG2 -0.02 0.05 0.05 -0.04 1.67 1.70 1x5vA24 ARG 20 HG3 -0.02 0.03 0.10 -0.04 1.67 1.74 1x5vA24 ARG 20 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 1x5vA24 ARG 20 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1x5vA24 GLY 21 H -0.03 0.19 0.25 -0.55 8.43 8.30 1x5vA24 GLY 21 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.84 1x5vA24 GLY 21 HA3 -0.02 0.16 0.75 -0.51 4.01 4.39 1x5vA24 LEU 22 H -0.04 0.56 0.22 -0.55 8.37 8.56 1x5vA24 LEU 22 HA -0.03 -0.00 1.00 -0.75 4.35 4.56 1x5vA24 LEU 22 HB2 -0.05 0.06 -0.09 -0.04 1.64 1.52 1x5vA24 LEU 22 HB3 -0.05 -0.02 -0.25 -0.04 1.64 1.28 1x5vA24 LEU 22 HG -0.03 0.07 -0.30 -0.04 1.64 1.34 1x5vA24 LEU 22 HD13 -0.05 -0.06 -0.16 -0.04 0.93 0.62 1x5vA24 LEU 22 HD23 -0.03 -0.00 -0.19 -0.04 0.89 0.63 1x5vA24 GLN 23 H -0.05 0.87 0.31 -0.55 8.47 9.05 1x5vA24 GLN 23 HA -0.14 0.12 0.86 -0.75 4.36 4.45 1x5vA24 GLN 23 HB2 -0.06 0.01 -0.09 -0.04 2.15 1.97 1x5vA24 GLN 23 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 1x5vA24 GLN 23 HG2 -0.13 -0.04 -0.50 -0.04 2.40 1.69 1x5vA24 GLN 23 HG3 -0.23 0.02 -0.13 -0.04 2.39 2.00 1x5vA24 GLN 23 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 1x5vA24 GLN 23 HE22 0.08 -0.01 -0.05 -0.04 7.69 7.67 1x5vA24 CYS 24 H -0.25 0.21 0.05 -0.55 8.50 7.96 1x5vA24 CYS 24 HA -0.12 0.13 0.71 -0.75 4.58 4.55 1x5vA24 CYS 24 HB2 -0.23 -0.04 0.06 -0.04 2.97 2.72 1x5vA24 CYS 24 HB3 -0.17 0.14 -0.33 -0.04 2.97 2.56 1x5vA24 ARG 25 H -0.06 0.68 0.22 -0.55 8.46 8.74 1x5vA24 ARG 25 HA 0.17 0.08 0.77 -0.75 4.34 4.61 1x5vA24 ARG 25 HB2 0.07 0.18 0.06 -0.04 1.90 2.17 1x5vA24 ARG 25 HB3 0.19 -0.07 0.04 -0.04 1.80 1.92 1x5vA24 ARG 25 HG2 0.28 -0.03 -0.01 -0.04 1.67 1.87 1x5vA24 ARG 25 HG3 0.05 -0.01 -0.18 -0.04 1.67 1.49 1x5vA24 ARG 25 HD2 0.11 -0.02 -0.04 -0.04 3.22 3.24 1x5vA24 ARG 25 HD3 0.07 0.04 -0.06 -0.04 3.22 3.23 1x5vA24 TYR 26 H 0.41 0.14 0.12 -0.55 8.29 8.41 1x5vA24 TYR 26 HA 0.10 -0.13 0.36 -0.75 4.56 4.13 1x5vA24 TYR 26 HB2 0.06 0.01 0.24 -0.04 3.06 3.33 1x5vA24 TYR 26 HB3 0.04 0.03 0.13 -0.04 2.98 3.15 1x5vA24 TYR 26 HD2 0.06 -0.01 0.10 -0.04 7.15 7.26 1x5vA24 TYR 26 HE2 -0.17 0.02 0.05 -0.04 6.85 6.71 1x5vA24 GLY 27 H 0.05 0.32 0.44 -0.55 8.43 8.70 1x5vA24 GLY 27 HA2 0.05 -0.11 0.33 -0.51 4.01 3.77 1x5vA24 GLY 27 HA3 0.07 0.14 0.82 -0.51 4.01 4.53 1x5vA24 LYS 28 H 0.05 0.26 -0.33 -0.55 8.42 7.85 1x5vA24 LYS 28 HA 0.02 0.13 1.14 -0.75 4.32 4.86 1x5vA24 LYS 28 HB2 0.04 0.14 -0.02 -0.04 1.87 1.99 1x5vA24 LYS 28 HB3 0.04 -0.03 -0.22 -0.04 1.79 1.53 1x5vA24 LYS 28 HG2 0.06 -0.01 -0.14 -0.04 1.46 1.32 1x5vA24 LYS 28 HG3 0.04 -0.06 -0.20 -0.04 1.46 1.20 1x5vA24 LYS 28 HD2 0.04 0.06 -0.11 -0.04 1.69 1.64 1x5vA24 LYS 28 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 1x5vA24 LYS 28 HE2 0.05 -0.04 -0.09 -0.04 2.99 2.87 1x5vA24 LYS 28 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.92 1x5vA24 CYS 29 H 0.00 0.85 0.18 -0.55 8.50 8.99 1x5vA24 CYS 29 HA -0.05 0.21 0.90 -0.75 4.58 4.88 1x5vA24 CYS 29 HB2 -0.04 -0.04 -0.23 -0.04 2.97 2.61 1x5vA24 CYS 29 HB3 -0.04 -0.16 -0.01 -0.04 2.97 2.72 1x5vA24 LEU 30 H -0.03 0.80 0.30 -0.55 8.37 8.89 1x5vA24 LEU 30 HA 0.02 0.62 0.80 -0.75 4.35 5.03 1x5vA24 LEU 30 HB2 0.02 -0.00 0.08 -0.04 1.64 1.70 1x5vA24 LEU 30 HB3 0.03 0.07 -0.11 -0.04 1.64 1.58 1x5vA24 LEU 30 HG 0.01 0.08 -0.02 -0.04 1.64 1.66 1x5vA24 LEU 30 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.68 1x5vA24 LEU 30 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 1x5vA24 VAL 31 H 0.02 0.29 0.24 -0.55 8.24 8.23 1x5vA24 VAL 31 HA -0.01 0.02 0.66 -0.75 4.13 4.04 1x5vA24 VAL 31 HB 0.00 -0.07 0.13 -0.04 2.12 2.15 1x5vA24 VAL 31 HG13 0.02 0.00 0.10 -0.04 0.97 1.05 1x5vA24 VAL 31 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 1x5vA24 GLN 32 H -0.01 0.37 0.45 -0.55 8.47 8.73 1x5vA24 GLN 32 HA 0.00 0.03 0.74 -0.75 4.36 4.38 1x5vA24 GLN 32 HB2 -0.02 -0.09 0.00 -0.04 2.15 2.00 1x5vA24 GLN 32 HB3 -0.01 0.20 0.06 -0.04 2.02 2.23 1x5vA24 GLN 32 HG2 0.00 0.14 -0.19 -0.04 2.40 2.31 1x5vA24 GLN 32 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.30 1x5vA24 GLN 32 HE21 0.01 0.08 -0.08 -0.04 6.97 6.94 1x5vA24 GLN 32 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.55 1x5vA24 VAL 33 H 0.01 0.13 0.09 -0.55 8.24 7.92 1x5vA24 VAL 33 HA 0.00 0.16 0.35 -0.75 4.13 3.89 1x5vA24 VAL 33 HB 0.01 0.01 0.06 -0.04 2.12 2.16 1x5vA24 VAL 33 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1x5vA24 VAL 33 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98