============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 3.140 13.627 3.366 -99.200 -91.000 HIS 6 0.900 -6.211 13.585 3.688 -99.200 -91.000 TYR 10 0.840 -15.587 8.065 2.928 -99.200 -91.000 HIS 13 0.900 -7.886 0.062 -3.769 -99.200 -91.000 HIS 14 0.900 -12.302 2.528 1.597 -99.200 -91.000 PHE 19 1.000 -0.852 -4.367 1.766 -99.200 -91.000 PHE 20 1.000 -0.281 4.333 0.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A4 ASP 1 HA 0.06 -0.06 0.13 -0.75 4.63 4.01 1ba6A4 ASP 1 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1ba6A4 ASP 1 HB3 0.03 -0.00 0.12 -0.04 2.70 2.81 1ba6A4 ALA 2 H 0.09 0.13 -0.10 -0.55 8.40 7.98 1ba6A4 ALA 2 HA 0.02 0.07 0.48 -0.75 4.34 4.15 1ba6A4 ALA 2 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 1ba6A4 GLU 3 H 0.06 0.12 -0.00 -0.55 8.60 8.23 1ba6A4 GLU 3 HA -0.02 0.00 0.33 -0.75 4.29 3.85 1ba6A4 GLU 3 HB2 0.06 0.07 0.02 -0.04 2.09 2.20 1ba6A4 GLU 3 HB3 0.12 0.05 0.04 -0.04 1.99 2.16 1ba6A4 GLU 3 HG2 -0.01 -0.05 -0.16 -0.04 2.34 2.08 1ba6A4 GLU 3 HG3 0.05 0.03 -0.04 -0.04 2.34 2.34 1ba6A4 PHE 4 H 0.28 0.01 -0.03 -0.55 8.34 8.04 1ba6A4 PHE 4 HA 0.04 0.05 0.36 -0.75 4.62 4.31 1ba6A4 PHE 4 HB2 0.03 -0.00 0.04 -0.04 3.15 3.17 1ba6A4 PHE 4 HB3 0.03 0.02 0.07 -0.04 3.06 3.13 1ba6A4 PHE 4 HD2 0.03 -0.03 -0.09 -0.04 7.28 7.15 1ba6A4 PHE 4 HE2 0.04 0.01 -0.02 -0.04 7.38 7.36 1ba6A4 PHE 4 HZ 0.05 0.02 -0.01 -0.04 7.32 7.33 1ba6A4 ARG 5 H 0.15 0.09 0.16 -0.55 8.46 8.30 1ba6A4 ARG 5 HA 0.06 -0.01 0.34 -0.75 4.34 3.98 1ba6A4 ARG 5 HB2 0.20 -0.03 -0.05 -0.04 1.90 1.98 1ba6A4 ARG 5 HB3 -0.00 0.17 0.03 -0.04 1.80 1.95 1ba6A4 ARG 5 HG2 0.02 -0.07 0.06 -0.04 1.67 1.63 1ba6A4 ARG 5 HG3 0.07 -0.00 0.04 -0.04 1.67 1.74 1ba6A4 ARG 5 HD2 0.08 -0.00 0.02 -0.04 3.22 3.28 1ba6A4 ARG 5 HD3 0.07 0.05 0.05 -0.04 3.22 3.35 1ba6A4 HIS 6 H 0.08 0.08 -0.06 -0.55 8.41 7.97 1ba6A4 HIS 6 HA -0.12 0.14 0.48 -0.75 4.63 4.38 1ba6A4 HIS 6 HB2 -0.06 0.28 0.12 -0.04 3.26 3.56 1ba6A4 HIS 6 HB3 -0.03 -0.09 0.17 -0.04 3.20 3.20 1ba6A4 HIS 6 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.92 1ba6A4 HIS 6 HE1 -0.07 -0.07 -0.01 -0.04 7.75 7.56 1ba6A4 ASP 7 H -0.09 0.48 -0.34 -0.55 8.40 7.90 1ba6A4 ASP 7 HA -0.00 -0.05 0.29 -0.75 4.63 4.11 1ba6A4 ASP 7 HB2 -0.02 -0.06 0.01 -0.04 2.71 2.60 1ba6A4 ASP 7 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.67 1ba6A4 SER 8 H -0.00 0.03 0.07 -0.55 8.46 8.02 1ba6A4 SER 8 HA 0.01 -0.09 0.36 -0.75 4.49 4.02 1ba6A4 SER 8 HB2 -0.02 -0.01 -0.25 -0.04 3.95 3.62 1ba6A4 SER 8 HB3 -0.06 0.19 0.05 -0.04 3.93 4.07 1ba6A4 GLY 9 H 0.04 0.04 0.12 -0.55 8.43 8.08 1ba6A4 GLY 9 HA2 0.09 0.21 0.45 -0.51 4.01 4.25 1ba6A4 GLY 9 HA3 0.08 -0.01 0.36 -0.51 4.01 3.93 1ba6A4 TYR 10 H 0.12 -0.28 0.15 -0.55 8.29 7.73 1ba6A4 TYR 10 HA 0.00 0.23 0.61 -0.75 4.56 4.65 1ba6A4 TYR 10 HB2 -0.00 0.06 -0.23 -0.04 3.06 2.85 1ba6A4 TYR 10 HB3 -0.00 -0.01 -0.03 -0.04 2.98 2.90 1ba6A4 TYR 10 HD2 -0.02 0.04 0.01 -0.04 7.15 7.14 1ba6A4 TYR 10 HE2 -0.07 0.01 0.03 -0.04 6.85 6.77 1ba6A4 GLU 11 H 0.09 -0.32 0.14 -0.55 8.60 7.96 1ba6A4 GLU 11 HA 0.07 0.19 0.50 -0.75 4.29 4.31 1ba6A4 GLU 11 HB2 0.03 -0.08 0.11 -0.04 2.09 2.12 1ba6A4 GLU 11 HB3 0.03 0.08 0.20 -0.04 1.99 2.26 1ba6A4 GLU 11 HG2 0.05 0.07 0.07 -0.04 2.34 2.48 1ba6A4 GLU 11 HG3 0.09 0.08 0.01 -0.04 2.34 2.48 1ba6A4 VAL 12 H -0.02 0.06 -1.04 -0.55 8.24 6.69 1ba6A4 VAL 12 HA -0.01 0.09 0.32 -0.75 4.13 3.77 1ba6A4 VAL 12 HB -0.07 0.13 -0.09 -0.04 2.12 2.05 1ba6A4 VAL 12 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.76 1ba6A4 VAL 12 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.82 1ba6A4 HIS 13 H 0.04 0.15 0.01 -0.55 8.41 8.07 1ba6A4 HIS 13 HA -0.24 0.29 0.72 -0.75 4.63 4.65 1ba6A4 HIS 13 HB2 -0.03 0.06 0.04 -0.04 3.26 3.28 1ba6A4 HIS 13 HB3 -0.01 -0.08 0.17 -0.04 3.20 3.24 1ba6A4 HIS 13 HD2 -0.13 -0.00 -0.14 -0.04 6.97 6.65 1ba6A4 HIS 13 HE1 -0.01 0.02 0.00 -0.04 7.75 7.71 1ba6A4 HIS 14 H -0.14 0.28 -0.63 -0.55 8.41 7.38 1ba6A4 HIS 14 HA -0.05 -0.08 0.32 -0.75 4.63 4.07 1ba6A4 HIS 14 HB2 -0.08 0.03 0.05 -0.04 3.26 3.22 1ba6A4 HIS 14 HB3 -0.15 0.03 0.04 -0.04 3.20 3.08 1ba6A4 HIS 14 HD2 -0.19 0.03 -0.12 -0.04 6.97 6.64 1ba6A4 HIS 14 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.68 1ba6A4 GLN 15 H 0.02 -0.08 0.37 -0.55 8.47 8.24 1ba6A4 GLN 15 HA 0.01 0.08 0.45 -0.75 4.36 4.15 1ba6A4 GLN 15 HB2 0.03 0.20 0.10 -0.04 2.15 2.44 1ba6A4 GLN 15 HB3 0.08 0.05 -0.17 -0.04 2.02 1.94 1ba6A4 GLN 15 HG2 0.06 -0.05 -0.27 -0.04 2.40 2.09 1ba6A4 GLN 15 HG3 0.03 -0.00 0.03 -0.04 2.39 2.41 1ba6A4 GLN 15 HE21 0.05 0.01 0.01 -0.04 6.97 7.00 1ba6A4 GLN 15 HE22 0.08 0.01 -0.01 -0.04 7.69 7.72 1ba6A4 LYS 16 H 0.02 0.61 0.32 -0.55 8.42 8.81 1ba6A4 LYS 16 HA 0.28 0.08 0.47 -0.75 4.32 4.40 1ba6A4 LYS 16 HB2 0.13 0.09 0.16 -0.04 1.87 2.21 1ba6A4 LYS 16 HB3 0.38 -0.01 0.08 -0.04 1.79 2.20 1ba6A4 LYS 16 HG2 -0.04 0.04 0.07 -0.04 1.46 1.49 1ba6A4 LYS 16 HG3 0.17 -0.02 0.09 -0.04 1.46 1.67 1ba6A4 LYS 16 HD2 -0.10 -0.09 0.01 -0.04 1.69 1.47 1ba6A4 LYS 16 HD3 -0.63 0.12 0.13 -0.04 1.68 1.26 1ba6A4 LYS 16 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 1ba6A4 LYS 16 HE3 -0.56 0.03 0.01 -0.04 2.99 2.43 1ba6A4 LEU 17 H 0.03 -0.09 -0.57 -0.55 8.37 7.19 1ba6A4 LEU 17 HA 0.05 0.08 0.28 -0.75 4.35 4.01 1ba6A4 LEU 17 HB2 -0.04 0.09 -0.04 -0.04 1.64 1.61 1ba6A4 LEU 17 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 1ba6A4 LEU 17 HG -0.05 0.00 -0.10 -0.04 1.64 1.44 1ba6A4 LEU 17 HD13 -0.05 0.03 -0.16 -0.04 0.93 0.71 1ba6A4 LEU 17 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.72 1ba6A4 VAL 18 H -0.17 0.32 -0.39 -0.55 8.24 7.45 1ba6A4 VAL 18 HA -0.12 0.10 0.42 -0.75 4.13 3.78 1ba6A4 VAL 18 HB -0.37 0.02 0.06 -0.04 2.12 1.78 1ba6A4 VAL 18 HG13 -0.18 0.04 0.06 -0.04 0.97 0.85 1ba6A4 VAL 18 HG23 -1.27 0.01 0.10 -0.04 0.95 -0.25 1ba6A4 PHE 19 H -0.64 0.21 0.02 -0.55 8.34 7.38 1ba6A4 PHE 19 HA -0.02 -0.08 0.49 -0.75 4.62 4.26 1ba6A4 PHE 19 HB2 -0.07 0.12 0.15 -0.04 3.15 3.30 1ba6A4 PHE 19 HB3 -0.09 0.00 0.08 -0.04 3.06 3.02 1ba6A4 PHE 19 HD2 -0.03 -0.02 0.11 -0.04 7.28 7.29 1ba6A4 PHE 19 HE2 -0.03 0.02 0.00 -0.04 7.38 7.34 1ba6A4 PHE 19 HZ -0.02 0.04 0.01 -0.04 7.32 7.30 1ba6A4 PHE 20 H 0.26 0.55 -0.20 -0.55 8.34 8.40 1ba6A4 PHE 20 HA 0.05 0.00 0.28 -0.75 4.62 4.20 1ba6A4 PHE 20 HB2 -0.00 -0.00 0.03 -0.04 3.15 3.14 1ba6A4 PHE 20 HB3 -0.00 0.05 -0.04 -0.04 3.06 3.02 1ba6A4 PHE 20 HD2 0.01 0.02 -0.13 -0.04 7.28 7.14 1ba6A4 PHE 20 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.30 1ba6A4 PHE 20 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 1ba6A4 ALA 21 H 0.10 0.18 -0.80 -0.55 8.40 7.33 1ba6A4 ALA 21 HA 0.08 0.18 0.89 -0.75 4.34 4.73 1ba6A4 ALA 21 HB3 0.05 0.02 0.02 -0.04 1.41 1.45 1ba6A4 GLU 22 H 0.03 0.54 0.28 -0.55 8.60 8.90 1ba6A4 GLU 22 HA 0.03 0.12 0.57 -0.75 4.29 4.26 1ba6A4 GLU 22 HB2 0.03 -0.08 0.14 -0.04 2.09 2.14 1ba6A4 GLU 22 HB3 0.03 0.00 0.04 -0.04 1.99 2.03 1ba6A4 GLU 22 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 1ba6A4 GLU 22 HG3 -0.00 -0.02 0.11 -0.04 2.34 2.38 1ba6A4 ASP 23 H 0.10 0.17 0.26 -0.55 8.40 8.37 1ba6A4 ASP 23 HA 0.04 0.05 0.48 -0.75 4.63 4.44 1ba6A4 ASP 23 HB2 0.18 -0.13 0.26 -0.04 2.71 2.98 1ba6A4 ASP 23 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 1ba6A4 VAL 24 H 0.02 0.36 -0.34 -0.55 8.24 7.74 1ba6A4 VAL 24 HA -0.01 -0.03 0.27 -0.75 4.13 3.60 1ba6A4 VAL 24 HB 0.03 -0.01 -0.05 -0.04 2.12 2.05 1ba6A4 VAL 24 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.85 1ba6A4 VAL 24 HG23 0.06 -0.00 -0.15 -0.04 0.95 0.81 1ba6A4 GLY 25 H 0.03 0.15 -0.65 -0.55 8.43 7.41 1ba6A4 GLY 25 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 1ba6A4 GLY 25 HA3 0.02 0.07 0.30 -0.51 4.01 3.89 1ba6A4 SER 26 H 0.02 0.41 -0.08 -0.55 8.46 8.27 1ba6A4 SER 26 HA 0.01 -0.01 0.41 -0.75 4.49 4.14 1ba6A4 SER 26 HB2 0.01 0.01 0.17 -0.04 3.95 4.09 1ba6A4 SER 26 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1ba6A4 ASN 27 H -0.00 0.59 -0.10 -0.55 8.53 8.47 1ba6A4 ASN 27 HA -0.01 -0.02 0.41 -0.75 4.76 4.39 1ba6A4 ASN 27 HB2 -0.02 0.10 0.03 -0.04 2.88 2.95 1ba6A4 ASN 27 HB3 -0.02 -0.17 0.15 -0.04 2.79 2.71 1ba6A4 ASN 27 HD21 -0.05 -0.03 -0.11 -0.04 7.03 6.80 1ba6A4 ASN 27 HD22 -0.05 -0.08 -0.07 -0.04 7.74 7.50 1ba6A4 LYS 28 H -0.01 0.06 0.14 -0.55 8.42 8.05 1ba6A4 LYS 28 HA -0.00 -0.03 0.39 -0.75 4.32 3.93 1ba6A4 LYS 28 HB2 0.00 0.07 -0.29 -0.04 1.87 1.61 1ba6A4 LYS 28 HB3 0.00 0.05 0.24 -0.04 1.79 2.05 1ba6A4 LYS 28 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1ba6A4 LYS 28 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 1ba6A4 LYS 28 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1ba6A4 LYS 28 HD3 0.01 0.09 0.02 -0.04 1.68 1.76 1ba6A4 LYS 28 HE2 0.00 -0.10 0.02 -0.04 2.99 2.87 1ba6A4 LYS 28 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1ba6A4 GLY 29 H -0.00 0.03 0.02 -0.55 8.43 7.94 1ba6A4 GLY 29 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.75 1ba6A4 GLY 29 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 1ba6A4 ALA 30 H -0.00 0.03 -1.05 -0.55 8.40 6.84 1ba6A4 ALA 30 HA 0.00 0.42 0.29 -0.75 4.34 4.29 1ba6A4 ALA 30 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 1ba6A4 ILE 31 H 0.00 0.59 -0.15 -0.55 8.25 8.15 1ba6A4 ILE 31 HA 0.00 0.21 0.42 -0.75 4.18 4.06 1ba6A4 ILE 31 HB 0.01 0.06 0.14 -0.04 1.89 2.06 1ba6A4 ILE 31 HG12 0.00 -0.19 0.16 -0.04 1.49 1.42 1ba6A4 ILE 31 HG13 0.00 0.15 0.10 -0.04 1.21 1.42 1ba6A4 ILE 31 HG23 0.01 -0.04 -0.06 -0.04 0.93 0.80 1ba6A4 ILE 31 HD13 0.01 -0.06 0.03 -0.04 0.88 0.82 1ba6A4 ILE 32 H 0.01 0.30 -0.54 -0.55 8.25 7.47 1ba6A4 ILE 32 HA 0.01 -0.04 0.34 -0.75 4.18 3.74 1ba6A4 ILE 32 HB 0.01 0.00 0.07 -0.04 1.89 1.93 1ba6A4 ILE 32 HG12 0.01 -0.03 0.09 -0.04 1.49 1.52 1ba6A4 ILE 32 HG13 0.01 -0.05 -0.00 -0.04 1.21 1.13 1ba6A4 ILE 32 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 1ba6A4 ILE 32 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.66 1ba6A4 GLY 33 H 0.01 0.66 -0.39 -0.55 8.43 8.16 1ba6A4 GLY 33 HA2 0.01 0.07 0.67 -0.51 4.01 4.25 1ba6A4 GLY 33 HA3 0.00 -0.06 0.34 -0.51 4.01 3.78 1ba6A4 LEU 34 H 0.00 0.56 -0.07 -0.55 8.37 8.32 1ba6A4 LEU 34 HA 0.00 0.07 0.35 -0.75 4.35 4.02 1ba6A4 LEU 34 HB2 0.00 0.13 -0.25 -0.04 1.64 1.49 1ba6A4 LEU 34 HB3 0.00 0.05 -0.21 -0.04 1.64 1.44 1ba6A4 LEU 34 HG 0.00 -0.08 -0.03 -0.04 1.64 1.50 1ba6A4 LEU 34 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1ba6A4 LEU 34 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1ba6A4 VAL 36 H 0.00 0.16 0.13 -0.55 8.24 7.98 1ba6A4 VAL 36 HA 0.00 0.00 0.10 -0.75 4.13 3.48 1ba6A4 VAL 36 HB 0.00 -0.05 0.22 -0.04 2.12 2.24 1ba6A4 VAL 36 HG13 -0.00 -0.09 -0.20 -0.04 0.97 0.65 1ba6A4 VAL 36 HG23 0.00 0.07 -0.14 -0.04 0.95 0.84 1ba6A4 GLY 37 H 0.00 0.15 0.17 -0.55 8.43 8.20 1ba6A4 GLY 37 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 1ba6A4 GLY 37 HA3 -0.00 0.19 0.68 -0.51 4.01 4.36 1ba6A4 GLY 38 H -0.00 0.02 0.05 -0.55 8.43 7.95 1ba6A4 GLY 38 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 1ba6A4 GLY 38 HA3 -0.00 0.10 0.40 -0.51 4.01 3.99 1ba6A4 VAL 39 H -0.00 0.07 -0.42 -0.55 8.24 7.34 1ba6A4 VAL 39 HA -0.00 0.21 0.70 -0.75 4.13 4.29 1ba6A4 VAL 39 HB -0.00 0.00 0.01 -0.04 2.12 2.09 1ba6A4 VAL 39 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 1ba6A4 VAL 39 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.65 1ba6A4 VAL 40 H -0.01 0.14 -0.64 -0.55 8.24 7.19 1ba6A4 VAL 40 HA -0.00 0.05 0.09 -0.75 4.13 3.51 1ba6A4 VAL 40 HB -0.00 0.20 -0.10 -0.04 2.12 2.17 1ba6A4 VAL 40 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 1ba6A4 VAL 40 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74