============================================================================= 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 -5.294 -7.521 -5.873 -99.200 -91.000 TYR 11 0.840 7.931 -1.084 7.130 -99.200 -91.000 TYR 26 0.840 4.799 -5.913 8.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA7 ALA 1 HA -0.01 -0.11 0.18 -0.75 4.34 3.64 1x5vA7 ALA 1 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1x5vA7 CYS 2 H -0.01 0.07 0.04 -0.55 8.50 8.06 1x5vA7 CYS 2 HA -0.01 0.21 0.70 -0.75 4.58 4.72 1x5vA7 CYS 2 HB2 -0.02 -0.03 0.14 -0.04 2.97 3.03 1x5vA7 CYS 2 HB3 -0.02 -0.06 -0.05 -0.04 2.97 2.81 1x5vA7 GLY 3 H -0.02 0.84 0.41 -0.55 8.43 9.12 1x5vA7 GLY 3 HA2 -0.04 0.02 0.68 -0.51 4.01 4.16 1x5vA7 GLY 3 HA3 -0.02 0.04 0.21 -0.51 4.01 3.73 1x5vA7 ILE 4 H -0.09 0.16 0.15 -0.55 8.25 7.93 1x5vA7 ILE 4 HA -0.07 0.17 0.54 -0.75 4.18 4.07 1x5vA7 ILE 4 HB -0.23 -0.10 0.07 -0.04 1.89 1.59 1x5vA7 ILE 4 HG12 -0.18 0.07 0.06 -0.04 1.49 1.40 1x5vA7 ILE 4 HG13 -0.43 -0.20 -0.37 -0.04 1.21 0.17 1x5vA7 ILE 4 HG23 -0.08 0.07 -0.04 -0.04 0.93 0.83 1x5vA7 ILE 4 HD13 -0.36 0.04 -0.06 -0.04 0.88 0.45 1x5vA7 LEU 5 H -0.10 0.17 0.04 -0.55 8.37 7.94 1x5vA7 LEU 5 HA -0.01 0.11 -0.14 -0.75 4.35 3.55 1x5vA7 LEU 5 HB2 0.04 -0.05 0.15 -0.04 1.64 1.74 1x5vA7 LEU 5 HB3 0.01 -0.00 0.02 -0.04 1.64 1.62 1x5vA7 LEU 5 HG 0.16 -0.05 -0.08 -0.04 1.64 1.63 1x5vA7 LEU 5 HD13 0.15 0.01 -0.05 -0.04 0.93 1.00 1x5vA7 LEU 5 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 1x5vA7 HIS 6 H -0.29 -0.11 -1.09 -0.55 8.41 6.38 1x5vA7 HIS 6 HA -0.01 0.16 0.30 -0.75 4.63 4.32 1x5vA7 HIS 6 HB2 -0.01 -0.02 0.18 -0.04 3.26 3.37 1x5vA7 HIS 6 HB3 -0.01 0.15 0.10 -0.04 3.20 3.40 1x5vA7 HIS 6 HD2 -0.00 0.01 0.04 -0.04 6.97 6.98 1x5vA7 HIS 6 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 1x5vA7 ASP 7 H -0.06 0.61 0.16 -0.55 8.40 8.57 1x5vA7 ASP 7 HA -0.03 0.17 1.02 -0.75 4.63 5.03 1x5vA7 ASP 7 HB2 -0.13 -0.11 0.08 -0.04 2.71 2.51 1x5vA7 ASP 7 HB3 -0.06 0.01 0.17 -0.04 2.70 2.78 1x5vA7 ASN 8 H 0.00 0.12 0.18 -0.55 8.53 8.29 1x5vA7 ASN 8 HA 0.01 0.38 0.65 -0.75 4.76 5.05 1x5vA7 ASN 8 HB2 0.01 -0.07 0.17 -0.04 2.88 2.96 1x5vA7 ASN 8 HB3 0.02 0.01 0.05 -0.04 2.79 2.84 1x5vA7 ASN 8 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 1x5vA7 ASN 8 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 1x5vA7 CYS 9 H 0.03 0.45 -0.27 -0.55 8.50 8.17 1x5vA7 CYS 9 HA 0.03 0.08 0.56 -0.75 4.58 4.49 1x5vA7 CYS 9 HB2 0.03 0.05 -0.02 -0.04 2.97 2.99 1x5vA7 CYS 9 HB3 0.01 0.08 -0.38 -0.04 2.97 2.64 1x5vA7 VAL 10 H 0.04 0.22 0.08 -0.55 8.24 8.03 1x5vA7 VAL 10 HA 0.17 0.05 0.82 -0.75 4.13 4.41 1x5vA7 VAL 10 HB 0.05 0.03 0.03 -0.04 2.12 2.20 1x5vA7 VAL 10 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.93 1x5vA7 VAL 10 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 1x5vA7 TYR 11 H 0.47 0.11 0.01 -0.55 8.29 8.33 1x5vA7 TYR 11 HA 0.05 0.09 0.03 -0.75 4.56 3.98 1x5vA7 TYR 11 HB2 0.09 0.12 0.06 -0.04 3.06 3.29 1x5vA7 TYR 11 HB3 0.17 -0.11 -0.01 -0.04 2.98 2.99 1x5vA7 TYR 11 HD2 0.08 -0.03 0.11 -0.04 7.15 7.26 1x5vA7 TYR 11 HE2 -0.03 0.01 0.04 -0.04 6.85 6.83 1x5vA7 VAL 12 H 0.01 0.58 0.39 -0.55 8.24 8.67 1x5vA7 VAL 12 HA -0.11 0.17 0.85 -0.75 4.13 4.28 1x5vA7 VAL 12 HB -0.06 -0.15 -0.04 -0.04 2.12 1.83 1x5vA7 VAL 12 HG13 -0.15 -0.02 -0.24 -0.04 0.97 0.52 1x5vA7 VAL 12 HG23 -0.03 0.13 0.02 -0.04 0.95 1.03 1x5vA7 PRO 13 HA 0.01 0.10 0.51 -0.51 4.44 4.55 1x5vA7 PRO 13 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 1x5vA7 PRO 13 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1x5vA7 PRO 13 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 1x5vA7 PRO 13 HG3 0.03 0.08 0.06 -0.04 2.03 2.15 1x5vA7 PRO 13 HD2 -0.04 0.10 0.21 -0.04 3.68 3.90 1x5vA7 PRO 13 HD3 0.02 0.21 -0.07 -0.04 3.65 3.76 1x5vA7 ALA 14 H -0.02 0.12 -0.09 -0.55 8.40 7.87 1x5vA7 ALA 14 HA -0.01 0.05 0.27 -0.75 4.34 3.90 1x5vA7 ALA 14 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 1x5vA7 GLN 15 H -0.02 0.02 -0.42 -0.55 8.47 7.50 1x5vA7 GLN 15 HA -0.01 0.23 0.80 -0.75 4.36 4.62 1x5vA7 GLN 15 HB2 -0.01 -0.08 -0.07 -0.04 2.15 1.94 1x5vA7 GLN 15 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 1x5vA7 GLN 15 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 1x5vA7 GLN 15 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 1x5vA7 GLN 15 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 1x5vA7 GLN 15 HE22 -0.00 0.08 -0.19 -0.04 7.69 7.53 1x5vA7 ASN 16 H -0.00 0.42 -0.37 -0.55 8.53 8.04 1x5vA7 ASN 16 HA 0.00 0.24 0.57 -0.75 4.76 4.83 1x5vA7 ASN 16 HB2 0.01 0.06 0.28 -0.04 2.88 3.18 1x5vA7 ASN 16 HB3 0.00 0.00 0.17 -0.04 2.79 2.92 1x5vA7 ASN 16 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 1x5vA7 ASN 16 HD22 0.02 -0.17 0.07 -0.04 7.74 7.62 1x5vA7 PRO 17 HA -0.00 0.17 0.49 -0.51 4.44 4.58 1x5vA7 PRO 17 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.27 1x5vA7 PRO 17 HB3 -0.00 0.04 0.16 -0.04 2.02 2.17 1x5vA7 PRO 17 HG2 0.01 -0.05 -0.00 -0.04 2.03 1.94 1x5vA7 PRO 17 HG3 0.01 -0.05 0.14 -0.04 2.03 2.09 1x5vA7 PRO 17 HD2 0.01 -0.04 0.25 -0.04 3.68 3.86 1x5vA7 PRO 17 HD3 0.00 0.30 0.35 -0.04 3.65 4.27 1x5vA7 CYS 18 H 0.00 0.05 -0.23 -0.55 8.50 7.77 1x5vA7 CYS 18 HA -0.01 -0.03 0.59 -0.75 4.58 4.37 1x5vA7 CYS 18 HB2 0.00 0.11 -0.12 -0.04 2.97 2.93 1x5vA7 CYS 18 HB3 -0.00 0.02 -0.15 -0.04 2.97 2.79 1x5vA7 CYS 19 H -0.02 0.61 0.25 -0.55 8.50 8.79 1x5vA7 CYS 19 HA -0.01 0.10 0.47 -0.75 4.58 4.39 1x5vA7 CYS 19 HB2 -0.02 0.00 -0.03 -0.04 2.97 2.88 1x5vA7 CYS 19 HB3 -0.01 -0.02 -0.09 -0.04 2.97 2.80 1x5vA7 ARG 20 H -0.00 0.12 0.15 -0.55 8.46 8.17 1x5vA7 ARG 20 HA -0.00 0.04 0.32 -0.75 4.34 3.94 1x5vA7 ARG 20 HB2 -0.00 0.05 0.17 -0.04 1.90 2.07 1x5vA7 ARG 20 HB3 -0.00 -0.03 0.18 -0.04 1.80 1.91 1x5vA7 ARG 20 HG2 0.00 0.02 0.04 -0.04 1.67 1.68 1x5vA7 ARG 20 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 1x5vA7 ARG 20 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 1x5vA7 ARG 20 HD3 0.00 0.07 -0.56 -0.04 3.22 2.69 1x5vA7 GLY 21 H 0.00 0.18 0.25 -0.55 8.43 8.31 1x5vA7 GLY 21 HA2 0.00 -0.00 0.36 -0.51 4.01 3.86 1x5vA7 GLY 21 HA3 0.00 0.15 0.80 -0.51 4.01 4.44 1x5vA7 LEU 22 H -0.00 0.71 0.21 -0.55 8.37 8.74 1x5vA7 LEU 22 HA 0.00 -0.08 1.05 -0.75 4.35 4.56 1x5vA7 LEU 22 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.61 1x5vA7 LEU 22 HB3 -0.01 0.02 -0.16 -0.04 1.64 1.45 1x5vA7 LEU 22 HG -0.01 0.04 -0.32 -0.04 1.64 1.32 1x5vA7 LEU 22 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.71 1x5vA7 LEU 22 HD23 -0.00 -0.01 -0.28 -0.04 0.89 0.56 1x5vA7 GLN 23 H 0.00 0.81 0.33 -0.55 8.47 9.07 1x5vA7 GLN 23 HA 0.02 0.13 0.83 -0.75 4.36 4.58 1x5vA7 GLN 23 HB2 0.01 0.00 -0.04 -0.04 2.15 2.08 1x5vA7 GLN 23 HB3 0.01 0.01 -0.05 -0.04 2.02 1.94 1x5vA7 GLN 23 HG2 0.03 0.04 -0.36 -0.04 2.40 2.06 1x5vA7 GLN 23 HG3 0.03 -0.00 -0.03 -0.04 2.39 2.35 1x5vA7 GLN 23 HE21 0.03 0.03 -0.13 -0.04 6.97 6.87 1x5vA7 GLN 23 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 1x5vA7 CYS 24 H 0.03 0.19 0.07 -0.55 8.50 8.25 1x5vA7 CYS 24 HA 0.03 0.13 0.58 -0.75 4.58 4.56 1x5vA7 CYS 24 HB2 0.03 -0.00 -0.05 -0.04 2.97 2.91 1x5vA7 CYS 24 HB3 0.07 -0.04 0.02 -0.04 2.97 2.97 1x5vA7 ARG 25 H 0.00 0.60 0.28 -0.55 8.46 8.79 1x5vA7 ARG 25 HA 0.01 0.07 0.86 -0.75 4.34 4.53 1x5vA7 ARG 25 HB2 -0.10 0.18 0.10 -0.04 1.90 2.04 1x5vA7 ARG 25 HB3 -0.27 -0.01 -0.03 -0.04 1.80 1.45 1x5vA7 ARG 25 HG2 -0.03 -0.01 -0.19 -0.04 1.67 1.40 1x5vA7 ARG 25 HG3 -0.08 0.00 -0.06 -0.04 1.67 1.49 1x5vA7 ARG 25 HD2 -0.09 -0.02 0.02 -0.04 3.22 3.08 1x5vA7 ARG 25 HD3 0.00 0.05 -0.07 -0.04 3.22 3.16 1x5vA7 TYR 26 H 0.06 0.15 0.09 -0.55 8.29 8.04 1x5vA7 TYR 26 HA 0.15 -0.10 0.36 -0.75 4.56 4.22 1x5vA7 TYR 26 HB2 -0.01 0.02 0.12 -0.04 3.06 3.15 1x5vA7 TYR 26 HB3 -0.41 -0.01 0.19 -0.04 2.98 2.71 1x5vA7 TYR 26 HD2 -0.21 0.01 0.10 -0.04 7.15 7.02 1x5vA7 TYR 26 HE2 -0.11 0.01 0.04 -0.04 6.85 6.75 1x5vA7 GLY 27 H 0.11 0.65 0.42 -0.55 8.43 9.06 1x5vA7 GLY 27 HA2 0.06 -0.09 0.41 -0.51 4.01 3.87 1x5vA7 GLY 27 HA3 -0.01 0.13 0.82 -0.51 4.01 4.44 1x5vA7 LYS 28 H -0.03 0.68 0.10 -0.55 8.42 8.62 1x5vA7 LYS 28 HA 0.01 0.16 0.84 -0.75 4.32 4.57 1x5vA7 LYS 28 HB2 0.01 0.00 -0.18 -0.04 1.87 1.66 1x5vA7 LYS 28 HB3 0.00 0.02 -0.43 -0.04 1.79 1.34 1x5vA7 LYS 28 HG2 -0.05 -0.06 -0.20 -0.04 1.46 1.10 1x5vA7 LYS 28 HG3 -0.03 0.01 -0.31 -0.04 1.46 1.09 1x5vA7 LYS 28 HD2 0.02 0.08 -0.12 -0.04 1.69 1.63 1x5vA7 LYS 28 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.47 1x5vA7 LYS 28 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 1x5vA7 LYS 28 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1x5vA7 CYS 29 H -0.01 0.72 0.26 -0.55 8.50 8.93 1x5vA7 CYS 29 HA 0.00 0.08 0.71 -0.75 4.58 4.62 1x5vA7 CYS 29 HB2 -0.03 0.38 -0.03 -0.04 2.97 3.25 1x5vA7 CYS 29 HB3 -0.01 -0.04 -0.26 -0.04 2.97 2.62 1x5vA7 LEU 30 H -0.00 0.90 0.36 -0.55 8.37 9.08 1x5vA7 LEU 30 HA 0.01 0.19 0.84 -0.75 4.35 4.63 1x5vA7 LEU 30 HB2 -0.01 0.00 -0.01 -0.04 1.64 1.58 1x5vA7 LEU 30 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.64 1x5vA7 LEU 30 HG -0.03 0.05 -0.46 -0.04 1.64 1.17 1x5vA7 LEU 30 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.76 1x5vA7 LEU 30 HD23 -0.00 0.07 -0.02 -0.04 0.89 0.90 1x5vA7 VAL 31 H 0.01 0.19 0.16 -0.55 8.24 8.05 1x5vA7 VAL 31 HA 0.00 0.06 0.52 -0.75 4.13 3.96 1x5vA7 VAL 31 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1x5vA7 VAL 31 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1x5vA7 VAL 31 HG23 0.01 0.01 0.16 -0.04 0.95 1.08 1x5vA7 GLN 32 H 0.00 0.38 0.42 -0.55 8.47 8.73 1x5vA7 GLN 32 HA 0.00 0.10 0.57 -0.75 4.36 4.28 1x5vA7 GLN 32 HB2 0.01 -0.11 -0.07 -0.04 2.15 1.93 1x5vA7 GLN 32 HB3 0.00 0.18 -0.04 -0.04 2.02 2.13 1x5vA7 GLN 32 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 1x5vA7 GLN 32 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 1x5vA7 GLN 32 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1x5vA7 GLN 32 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 1x5vA7 VAL 33 H 0.00 0.69 -0.29 -0.55 8.24 8.09 1x5vA7 VAL 33 HA 0.00 0.20 0.51 -0.75 4.13 4.09 1x5vA7 VAL 33 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 1x5vA7 VAL 33 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1x5vA7 VAL 33 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83