============================================================================= 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 -3.577 9.664 -4.660 -99.200 -91.000 HIS 6 0.900 1.224 12.303 1.528 -99.200 -91.000 TYR 10 0.840 -10.368 9.860 7.642 -99.200 -91.000 HIS 13 0.900 -13.449 -1.625 4.453 -99.200 -91.000 HIS 14 0.900 -8.446 4.557 2.558 -99.200 -91.000 PHE 19 1.000 -0.836 -4.360 1.828 -99.200 -91.000 PHE 20 1.000 -0.673 4.364 0.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A9 ASP 1 HA 0.11 -0.06 0.16 -0.75 4.63 4.08 1ba6A9 ASP 1 HB2 0.03 -0.06 0.05 -0.04 2.71 2.69 1ba6A9 ASP 1 HB3 -0.06 0.01 0.03 -0.04 2.70 2.64 1ba6A9 ALA 2 H 0.13 0.10 0.08 -0.55 8.40 8.15 1ba6A9 ALA 2 HA 0.08 0.01 0.34 -0.75 4.34 4.02 1ba6A9 ALA 2 HB3 0.06 0.05 0.04 -0.04 1.41 1.52 1ba6A9 GLU 3 H 0.15 0.03 -0.05 -0.55 8.60 8.18 1ba6A9 GLU 3 HA -0.05 -0.00 0.24 -0.75 4.29 3.73 1ba6A9 GLU 3 HB2 0.02 -0.08 -0.08 -0.04 2.09 1.91 1ba6A9 GLU 3 HB3 0.02 0.17 -0.13 -0.04 1.99 2.01 1ba6A9 GLU 3 HG2 -0.07 0.02 0.10 -0.04 2.34 2.36 1ba6A9 GLU 3 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 1ba6A9 PHE 4 H 0.43 0.02 -0.84 -0.55 8.34 7.39 1ba6A9 PHE 4 HA 0.00 0.04 0.31 -0.75 4.62 4.21 1ba6A9 PHE 4 HB2 -0.01 0.04 -0.21 -0.04 3.15 2.93 1ba6A9 PHE 4 HB3 0.01 0.38 0.05 -0.04 3.06 3.47 1ba6A9 PHE 4 HD2 0.03 -0.21 -0.28 -0.04 7.28 6.78 1ba6A9 PHE 4 HE2 0.10 -0.04 -0.07 -0.04 7.38 7.33 1ba6A9 PHE 4 HZ 0.13 -0.03 -0.04 -0.04 7.32 7.33 1ba6A9 ARG 5 H 0.04 0.20 0.13 -0.55 8.46 8.28 1ba6A9 ARG 5 HA -0.03 0.13 0.63 -0.75 4.34 4.31 1ba6A9 ARG 5 HB2 -0.07 -0.01 0.23 -0.04 1.90 2.02 1ba6A9 ARG 5 HB3 0.00 0.00 0.14 -0.04 1.80 1.90 1ba6A9 ARG 5 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 1ba6A9 ARG 5 HG3 -0.01 0.08 0.03 -0.04 1.67 1.74 1ba6A9 ARG 5 HD2 0.01 -0.03 0.12 -0.04 3.22 3.27 1ba6A9 ARG 5 HD3 0.00 -0.03 0.04 -0.04 3.22 3.20 1ba6A9 HIS 6 H -0.07 0.52 0.00 -0.55 8.41 8.32 1ba6A9 HIS 6 HA 0.26 0.00 0.19 -0.75 4.63 4.33 1ba6A9 HIS 6 HB2 0.10 -0.02 0.14 -0.04 3.26 3.44 1ba6A9 HIS 6 HB3 0.06 -0.01 -0.00 -0.04 3.20 3.21 1ba6A9 HIS 6 HD2 -0.00 -0.05 0.07 -0.04 6.97 6.94 1ba6A9 HIS 6 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.61 1ba6A9 ASP 7 H 0.31 0.05 -0.76 -0.55 8.40 7.46 1ba6A9 ASP 7 HA 0.01 0.01 0.44 -0.75 4.63 4.33 1ba6A9 ASP 7 HB2 -0.20 0.16 -0.11 -0.04 2.71 2.51 1ba6A9 ASP 7 HB3 -0.14 0.02 -0.03 -0.04 2.70 2.50 1ba6A9 SER 8 H -0.00 0.23 -0.05 -0.55 8.46 8.08 1ba6A9 SER 8 HA -0.01 -0.02 0.44 -0.75 4.49 4.14 1ba6A9 SER 8 HB2 -0.13 0.00 0.01 -0.04 3.95 3.79 1ba6A9 SER 8 HB3 0.03 0.15 0.08 -0.04 3.93 4.14 1ba6A9 GLY 9 H -0.00 0.12 0.05 -0.55 8.43 8.05 1ba6A9 GLY 9 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.87 1ba6A9 GLY 9 HA3 -0.05 0.11 0.51 -0.51 4.01 4.07 1ba6A9 TYR 10 H 0.08 0.18 0.02 -0.55 8.29 8.01 1ba6A9 TYR 10 HA -0.02 0.21 0.84 -0.75 4.56 4.84 1ba6A9 TYR 10 HB2 -0.01 0.00 -0.05 -0.04 3.06 2.96 1ba6A9 TYR 10 HB3 -0.02 0.01 0.19 -0.04 2.98 3.11 1ba6A9 TYR 10 HD2 0.01 0.00 0.05 -0.04 7.15 7.17 1ba6A9 TYR 10 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1ba6A9 GLU 11 H -0.25 0.00 -0.08 -0.55 8.60 7.72 1ba6A9 GLU 11 HA -0.27 0.13 0.45 -0.75 4.29 3.86 1ba6A9 GLU 11 HB2 -0.08 -0.10 -0.38 -0.04 2.09 1.50 1ba6A9 GLU 11 HB3 -0.10 -0.01 -0.12 -0.04 1.99 1.72 1ba6A9 GLU 11 HG2 -0.09 0.14 0.21 -0.04 2.34 2.55 1ba6A9 GLU 11 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.24 1ba6A9 VAL 12 H -0.27 -0.12 0.06 -0.55 8.24 7.36 1ba6A9 VAL 12 HA -0.15 0.10 0.41 -0.75 4.13 3.74 1ba6A9 VAL 12 HB -0.17 0.06 0.11 -0.04 2.12 2.08 1ba6A9 VAL 12 HG13 -0.65 0.03 0.05 -0.04 0.97 0.35 1ba6A9 VAL 12 HG23 -0.09 -0.03 0.00 -0.04 0.95 0.80 1ba6A9 HIS 13 H -0.01 0.15 0.11 -0.55 8.41 8.10 1ba6A9 HIS 13 HA -0.04 0.25 0.65 -0.75 4.63 4.73 1ba6A9 HIS 13 HB2 -0.05 0.05 0.10 -0.04 3.26 3.32 1ba6A9 HIS 13 HB3 -0.02 -0.02 0.18 -0.04 3.20 3.30 1ba6A9 HIS 13 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.86 1ba6A9 HIS 13 HE1 -0.01 0.02 0.02 -0.04 7.75 7.73 1ba6A9 HIS 14 H -0.16 0.22 -0.74 -0.55 8.41 7.19 1ba6A9 HIS 14 HA 0.07 0.04 0.41 -0.75 4.63 4.40 1ba6A9 HIS 14 HB2 0.08 -0.04 0.10 -0.04 3.26 3.37 1ba6A9 HIS 14 HB3 0.03 0.04 0.07 -0.04 3.20 3.30 1ba6A9 HIS 14 HD2 0.00 -0.05 -0.17 -0.04 6.97 6.72 1ba6A9 HIS 14 HE1 -0.02 0.10 0.07 -0.04 7.75 7.86 1ba6A9 GLN 15 H 0.14 0.45 0.43 -0.55 8.47 8.94 1ba6A9 GLN 15 HA 0.09 0.09 0.31 -0.75 4.36 4.10 1ba6A9 GLN 15 HB2 0.02 -0.00 0.10 -0.04 2.15 2.23 1ba6A9 GLN 15 HB3 0.03 0.12 0.18 -0.04 2.02 2.31 1ba6A9 GLN 15 HG2 0.10 -0.07 0.14 -0.04 2.40 2.53 1ba6A9 GLN 15 HG3 0.15 -0.01 -0.15 -0.04 2.39 2.34 1ba6A9 GLN 15 HE21 -0.01 0.04 0.09 -0.04 6.97 7.05 1ba6A9 GLN 15 HE22 -0.00 0.02 0.04 -0.04 7.69 7.70 1ba6A9 LYS 16 H 0.17 0.06 -0.59 -0.55 8.42 7.51 1ba6A9 LYS 16 HA 0.35 0.01 0.33 -0.75 4.32 4.26 1ba6A9 LYS 16 HB2 0.28 0.04 -0.01 -0.04 1.87 2.13 1ba6A9 LYS 16 HB3 0.37 0.03 -0.03 -0.04 1.79 2.11 1ba6A9 LYS 16 HG2 0.18 0.06 0.01 -0.04 1.46 1.67 1ba6A9 LYS 16 HG3 0.26 -0.00 0.04 -0.04 1.46 1.72 1ba6A9 LYS 16 HD2 0.20 -0.07 -0.01 -0.04 1.69 1.76 1ba6A9 LYS 16 HD3 0.17 -0.02 0.00 -0.04 1.68 1.79 1ba6A9 LYS 16 HE2 0.10 0.02 0.00 -0.04 2.99 3.07 1ba6A9 LYS 16 HE3 0.10 0.01 0.01 -0.04 2.99 3.07 1ba6A9 LEU 17 H 0.03 0.49 -0.50 -0.55 8.37 7.84 1ba6A9 LEU 17 HA 0.12 0.03 0.31 -0.75 4.35 4.05 1ba6A9 LEU 17 HB2 -0.09 0.10 0.04 -0.04 1.64 1.65 1ba6A9 LEU 17 HB3 -0.06 0.00 -0.08 -0.04 1.64 1.46 1ba6A9 LEU 17 HG -0.29 0.01 -0.00 -0.04 1.64 1.32 1ba6A9 LEU 17 HD13 -0.15 -0.00 0.02 -0.04 0.93 0.76 1ba6A9 LEU 17 HD23 -0.75 0.04 0.02 -0.04 0.89 0.16 1ba6A9 VAL 18 H -0.16 0.49 -0.32 -0.55 8.24 7.70 1ba6A9 VAL 18 HA -0.11 0.09 0.46 -0.75 4.13 3.81 1ba6A9 VAL 18 HB -0.35 -0.01 0.06 -0.04 2.12 1.78 1ba6A9 VAL 18 HG13 -0.16 0.04 0.07 -0.04 0.97 0.89 1ba6A9 VAL 18 HG23 -1.30 0.01 0.08 -0.04 0.95 -0.30 1ba6A9 PHE 19 H -0.70 0.23 0.04 -0.55 8.34 7.36 1ba6A9 PHE 19 HA -0.00 -0.09 0.48 -0.75 4.62 4.25 1ba6A9 PHE 19 HB2 -0.09 0.12 0.12 -0.04 3.15 3.26 1ba6A9 PHE 19 HB3 -0.07 -0.01 0.08 -0.04 3.06 3.02 1ba6A9 PHE 19 HD2 -0.01 -0.01 0.07 -0.04 7.28 7.29 1ba6A9 PHE 19 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 1ba6A9 PHE 19 HZ 0.01 0.03 -0.01 -0.04 7.32 7.30 1ba6A9 PHE 20 H 0.22 0.52 -0.23 -0.55 8.34 8.30 1ba6A9 PHE 20 HA 0.07 -0.01 0.29 -0.75 4.62 4.22 1ba6A9 PHE 20 HB2 0.01 0.06 0.05 -0.04 3.15 3.23 1ba6A9 PHE 20 HB3 0.02 0.04 -0.04 -0.04 3.06 3.04 1ba6A9 PHE 20 HD2 0.04 -0.00 -0.23 -0.04 7.28 7.05 1ba6A9 PHE 20 HE2 0.10 -0.03 -0.05 -0.04 7.38 7.36 1ba6A9 PHE 20 HZ 0.19 -0.01 -0.05 -0.04 7.32 7.42 1ba6A9 ALA 21 H 0.12 0.23 -0.65 -0.55 8.40 7.55 1ba6A9 ALA 21 HA 0.08 0.17 0.91 -0.75 4.34 4.75 1ba6A9 ALA 21 HB3 0.05 0.02 0.04 -0.04 1.41 1.47 1ba6A9 GLU 22 H 0.05 0.54 0.27 -0.55 8.60 8.91 1ba6A9 GLU 22 HA 0.03 0.11 0.56 -0.75 4.29 4.24 1ba6A9 GLU 22 HB2 0.06 -0.08 0.10 -0.04 2.09 2.12 1ba6A9 GLU 22 HB3 0.05 -0.00 0.03 -0.04 1.99 2.02 1ba6A9 GLU 22 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 1ba6A9 GLU 22 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 1ba6A9 ASP 23 H 0.12 0.22 0.23 -0.55 8.40 8.43 1ba6A9 ASP 23 HA 0.06 0.03 0.46 -0.75 4.63 4.42 1ba6A9 ASP 23 HB2 0.18 -0.13 0.21 -0.04 2.71 2.93 1ba6A9 ASP 23 HB3 0.03 0.08 -0.02 -0.04 2.70 2.75 1ba6A9 VAL 24 H 0.04 0.32 -0.33 -0.55 8.24 7.72 1ba6A9 VAL 24 HA 0.00 -0.05 0.31 -0.75 4.13 3.64 1ba6A9 VAL 24 HB 0.02 -0.02 0.01 -0.04 2.12 2.08 1ba6A9 VAL 24 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 1ba6A9 VAL 24 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.87 1ba6A9 GLY 25 H 0.03 0.14 -0.67 -0.55 8.43 7.39 1ba6A9 GLY 25 HA2 0.01 0.01 0.43 -0.51 4.01 3.96 1ba6A9 GLY 25 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1ba6A9 SER 26 H 0.03 0.40 0.01 -0.55 8.46 8.34 1ba6A9 SER 26 HA 0.01 0.00 0.45 -0.75 4.49 4.20 1ba6A9 SER 26 HB2 0.02 -0.08 0.02 -0.04 3.95 3.87 1ba6A9 SER 26 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 1ba6A9 ASN 27 H 0.01 0.54 -0.01 -0.55 8.53 8.51 1ba6A9 ASN 27 HA -0.00 0.01 0.43 -0.75 4.76 4.44 1ba6A9 ASN 27 HB2 -0.01 -0.26 0.01 -0.04 2.88 2.58 1ba6A9 ASN 27 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.77 1ba6A9 ASN 27 HD21 -0.02 -0.09 -0.11 -0.04 7.03 6.77 1ba6A9 ASN 27 HD22 -0.02 -0.10 -0.34 -0.04 7.74 7.25 1ba6A9 LYS 28 H -0.01 0.04 0.09 -0.55 8.42 7.99 1ba6A9 LYS 28 HA -0.00 0.06 0.44 -0.75 4.32 4.06 1ba6A9 LYS 28 HB2 -0.00 -0.05 0.20 -0.04 1.87 1.98 1ba6A9 LYS 28 HB3 -0.00 0.26 -0.02 -0.04 1.79 1.99 1ba6A9 LYS 28 HG2 -0.00 -0.08 -0.08 -0.04 1.46 1.25 1ba6A9 LYS 28 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 1ba6A9 LYS 28 HD2 0.00 0.29 -0.35 -0.04 1.69 1.59 1ba6A9 LYS 28 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1ba6A9 LYS 28 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1ba6A9 LYS 28 HE3 -0.00 -0.09 -0.01 -0.04 2.99 2.86 1ba6A9 GLY 29 H -0.01 0.08 0.03 -0.55 8.43 7.98 1ba6A9 GLY 29 HA2 -0.01 0.13 0.49 -0.51 4.01 4.11 1ba6A9 GLY 29 HA3 -0.01 0.11 0.39 -0.51 4.01 3.99 1ba6A9 ALA 30 H -0.01 0.05 0.01 -0.55 8.40 7.91 1ba6A9 ALA 30 HA -0.01 0.21 0.67 -0.75 4.34 4.45 1ba6A9 ALA 30 HB3 -0.02 0.05 0.01 -0.04 1.41 1.40 1ba6A9 ILE 31 H -0.01 0.19 0.12 -0.55 8.25 8.00 1ba6A9 ILE 31 HA -0.01 0.10 0.33 -0.75 4.18 3.85 1ba6A9 ILE 31 HB -0.01 0.01 0.00 -0.04 1.89 1.86 1ba6A9 ILE 31 HG12 -0.01 -0.09 0.08 -0.04 1.49 1.43 1ba6A9 ILE 31 HG13 -0.01 0.13 0.03 -0.04 1.21 1.32 1ba6A9 ILE 31 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.89 1ba6A9 ILE 31 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 1ba6A9 ILE 32 H -0.01 -0.17 -0.62 -0.55 8.25 6.91 1ba6A9 ILE 32 HA -0.01 0.10 0.27 -0.75 4.18 3.79 1ba6A9 ILE 32 HB -0.01 -0.03 -0.03 -0.04 1.89 1.79 1ba6A9 ILE 32 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 1ba6A9 ILE 32 HG13 -0.00 0.03 0.06 -0.04 1.21 1.25 1ba6A9 ILE 32 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.63 1ba6A9 ILE 32 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 1ba6A9 GLY 33 H -0.01 0.19 -0.37 -0.55 8.43 7.69 1ba6A9 GLY 33 HA2 -0.01 0.19 0.70 -0.51 4.01 4.39 1ba6A9 GLY 33 HA3 -0.01 -0.05 0.17 -0.51 4.01 3.61 1ba6A9 LEU 34 H -0.01 0.29 0.07 -0.55 8.37 8.17 1ba6A9 LEU 34 HA -0.01 -0.01 0.14 -0.75 4.35 3.72 1ba6A9 LEU 34 HB2 -0.01 0.08 -0.28 -0.04 1.64 1.39 1ba6A9 LEU 34 HB3 -0.01 0.11 0.06 -0.04 1.64 1.76 1ba6A9 LEU 34 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 1ba6A9 LEU 34 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1ba6A9 LEU 34 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1ba6A9 VAL 36 H -0.01 0.08 0.01 -0.55 8.24 7.77 1ba6A9 VAL 36 HA -0.01 0.06 0.12 -0.75 4.13 3.55 1ba6A9 VAL 36 HB -0.01 -0.26 0.03 -0.04 2.12 1.85 1ba6A9 VAL 36 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.93 1ba6A9 VAL 36 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 1ba6A9 GLY 37 H -0.01 0.06 0.07 -0.55 8.43 8.01 1ba6A9 GLY 37 HA2 -0.00 0.12 0.39 -0.51 4.01 4.01 1ba6A9 GLY 37 HA3 -0.00 0.16 0.61 -0.51 4.01 4.26 1ba6A9 GLY 38 H -0.00 0.00 0.03 -0.55 8.43 7.91 1ba6A9 GLY 38 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1ba6A9 GLY 38 HA3 -0.00 0.18 0.44 -0.51 4.01 4.12 1ba6A9 VAL 39 H -0.00 -0.03 0.09 -0.55 8.24 7.75 1ba6A9 VAL 39 HA -0.00 0.26 0.69 -0.75 4.13 4.33 1ba6A9 VAL 39 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 1ba6A9 VAL 39 HG13 -0.00 0.03 0.10 -0.04 0.97 1.05 1ba6A9 VAL 39 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.80 1ba6A9 VAL 40 H -0.00 0.02 -0.80 -0.55 8.24 6.91 1ba6A9 VAL 40 HA -0.01 0.15 0.17 -0.75 4.13 3.69 1ba6A9 VAL 40 HB -0.01 0.22 -0.07 -0.04 2.12 2.23 1ba6A9 VAL 40 HG13 -0.01 -0.05 -0.16 -0.04 0.97 0.71 1ba6A9 VAL 40 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92