============================================================================= 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 -3.617 8.457 -9.855 -99.200 -91.000 HIS 6 0.900 -9.106 5.450 -14.426 -99.200 -91.000 TYR 10 0.840 -12.385 3.566 -9.015 -99.200 -91.000 HIS 13 0.900 -13.473 0.264 3.332 -99.200 -91.000 HIS 14 0.900 -6.568 4.209 0.982 -99.200 -91.000 PHE 19 1.000 -0.692 -4.407 1.886 -99.200 -91.000 PHE 20 1.000 -0.631 5.293 1.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A10 ASP 1 HA 0.09 -0.03 0.17 -0.75 4.63 4.11 1ba6A10 ASP 1 HB2 -0.10 -0.04 0.08 -0.04 2.71 2.60 1ba6A10 ASP 1 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1ba6A10 ALA 2 H 0.06 0.13 0.05 -0.55 8.40 8.10 1ba6A10 ALA 2 HA -0.08 -0.01 0.28 -0.75 4.34 3.78 1ba6A10 ALA 2 HB3 0.14 0.02 -0.02 -0.04 1.41 1.52 1ba6A10 GLU 3 H 0.05 0.04 -0.23 -0.55 8.60 7.92 1ba6A10 GLU 3 HA -0.09 -0.01 0.28 -0.75 4.29 3.72 1ba6A10 GLU 3 HB2 -0.04 -0.07 -0.09 -0.04 2.09 1.85 1ba6A10 GLU 3 HB3 -0.01 0.08 0.05 -0.04 1.99 2.07 1ba6A10 GLU 3 HG2 -0.11 0.00 -0.01 -0.04 2.34 2.19 1ba6A10 GLU 3 HG3 -0.06 -0.04 -0.02 -0.04 2.34 2.18 1ba6A10 PHE 4 H -0.05 0.06 -0.04 -0.55 8.34 7.76 1ba6A10 PHE 4 HA -0.03 0.26 0.80 -0.75 4.62 4.89 1ba6A10 PHE 4 HB2 -0.02 -0.07 -0.01 -0.04 3.15 3.02 1ba6A10 PHE 4 HB3 -0.01 0.21 0.01 -0.04 3.06 3.23 1ba6A10 PHE 4 HD2 -0.01 0.00 -0.10 -0.04 7.28 7.14 1ba6A10 PHE 4 HE2 0.02 0.04 0.00 -0.04 7.38 7.40 1ba6A10 PHE 4 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1ba6A10 ARG 5 H -0.04 0.56 0.24 -0.55 8.46 8.67 1ba6A10 ARG 5 HA -0.44 0.12 0.60 -0.75 4.34 3.86 1ba6A10 ARG 5 HB2 -0.68 0.15 0.24 -0.04 1.90 1.57 1ba6A10 ARG 5 HB3 -1.77 -0.03 0.22 -0.04 1.80 0.17 1ba6A10 ARG 5 HG2 -0.66 -0.03 0.03 -0.04 1.67 0.96 1ba6A10 ARG 5 HG3 -0.46 -0.00 0.01 -0.04 1.67 1.18 1ba6A10 ARG 5 HD2 -0.15 -0.04 -0.06 -0.04 3.22 2.93 1ba6A10 ARG 5 HD3 -0.20 0.01 -0.27 -0.04 3.22 2.72 1ba6A10 HIS 6 H -0.22 0.50 -0.28 -0.55 8.41 7.86 1ba6A10 HIS 6 HA 0.36 -0.00 0.21 -0.75 4.63 4.44 1ba6A10 HIS 6 HB2 0.05 -0.01 0.17 -0.04 3.26 3.42 1ba6A10 HIS 6 HB3 -0.06 0.03 0.08 -0.04 3.20 3.20 1ba6A10 HIS 6 HD2 -0.16 0.01 -0.11 -0.04 6.97 6.66 1ba6A10 HIS 6 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.59 1ba6A10 ASP 7 H 0.17 0.08 -0.45 -0.55 8.40 7.66 1ba6A10 ASP 7 HA 0.13 0.03 0.52 -0.75 4.63 4.55 1ba6A10 ASP 7 HB2 0.16 0.15 -0.01 -0.04 2.71 2.96 1ba6A10 ASP 7 HB3 0.22 0.07 -0.06 -0.04 2.70 2.89 1ba6A10 SER 8 H 0.08 0.17 0.10 -0.55 8.46 8.26 1ba6A10 SER 8 HA 0.04 0.01 0.41 -0.75 4.49 4.19 1ba6A10 SER 8 HB2 0.03 0.03 0.12 -0.04 3.95 4.08 1ba6A10 SER 8 HB3 0.03 0.04 0.10 -0.04 3.93 4.06 1ba6A10 GLY 9 H 0.04 0.15 0.17 -0.55 8.43 8.23 1ba6A10 GLY 9 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1ba6A10 GLY 9 HA3 0.02 0.14 0.48 -0.51 4.01 4.14 1ba6A10 TYR 10 H 0.15 0.44 -0.41 -0.55 8.29 7.93 1ba6A10 TYR 10 HA 0.01 0.14 0.73 -0.75 4.56 4.68 1ba6A10 TYR 10 HB2 -0.02 0.03 -0.11 -0.04 3.06 2.92 1ba6A10 TYR 10 HB3 -0.03 -0.12 0.20 -0.04 2.98 2.99 1ba6A10 TYR 10 HD2 -0.04 0.01 -0.04 -0.04 7.15 7.03 1ba6A10 TYR 10 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.77 1ba6A10 GLU 11 H 0.10 0.06 -0.41 -0.55 8.60 7.80 1ba6A10 GLU 11 HA 0.10 0.14 0.41 -0.75 4.29 4.20 1ba6A10 GLU 11 HB2 0.07 -0.13 -0.44 -0.04 2.09 1.55 1ba6A10 GLU 11 HB3 -0.07 -0.04 -0.09 -0.04 1.99 1.75 1ba6A10 GLU 11 HG2 0.10 0.06 0.23 -0.04 2.34 2.70 1ba6A10 GLU 11 HG3 0.05 0.05 -0.04 -0.04 2.34 2.36 1ba6A10 VAL 12 H 0.07 -0.03 0.09 -0.55 8.24 7.83 1ba6A10 VAL 12 HA 0.15 0.03 0.47 -0.75 4.13 4.03 1ba6A10 VAL 12 HB 0.05 0.01 0.18 -0.04 2.12 2.32 1ba6A10 VAL 12 HG13 0.03 0.01 0.07 -0.04 0.97 1.04 1ba6A10 VAL 12 HG23 0.08 -0.00 0.03 -0.04 0.95 1.02 1ba6A10 HIS 13 H 0.21 0.12 0.18 -0.55 8.41 8.38 1ba6A10 HIS 13 HA 0.03 0.03 0.29 -0.75 4.63 4.23 1ba6A10 HIS 13 HB2 0.03 -0.02 0.03 -0.04 3.26 3.26 1ba6A10 HIS 13 HB3 0.04 0.12 -0.16 -0.04 3.20 3.16 1ba6A10 HIS 13 HD2 -0.02 -0.00 -0.04 -0.04 6.97 6.86 1ba6A10 HIS 13 HE1 0.00 0.01 0.03 -0.04 7.75 7.74 1ba6A10 HIS 14 H 0.51 0.12 -0.47 -0.55 8.41 8.03 1ba6A10 HIS 14 HA 0.02 0.08 0.51 -0.75 4.63 4.50 1ba6A10 HIS 14 HB2 0.12 -0.11 0.07 -0.04 3.26 3.31 1ba6A10 HIS 14 HB3 0.11 0.22 0.05 -0.04 3.20 3.53 1ba6A10 HIS 14 HD2 0.33 -0.04 -0.04 -0.04 6.97 7.18 1ba6A10 HIS 14 HE1 0.02 -0.04 0.02 -0.04 7.75 7.71 1ba6A10 GLN 15 H -0.03 0.31 0.28 -0.55 8.47 8.48 1ba6A10 GLN 15 HA -0.08 0.08 0.33 -0.75 4.36 3.93 1ba6A10 GLN 15 HB2 -0.07 0.10 0.19 -0.04 2.15 2.33 1ba6A10 GLN 15 HB3 0.02 0.00 0.02 -0.04 2.02 2.02 1ba6A10 GLN 15 HG2 -0.09 -0.07 0.10 -0.04 2.40 2.30 1ba6A10 GLN 15 HG3 -0.05 0.03 0.09 -0.04 2.39 2.42 1ba6A10 GLN 15 HE21 -0.04 0.02 0.04 -0.04 6.97 6.96 1ba6A10 GLN 15 HE22 -0.01 0.01 0.02 -0.04 7.69 7.68 1ba6A10 LYS 16 H 0.12 0.07 -0.75 -0.55 8.42 7.31 1ba6A10 LYS 16 HA 0.34 -0.00 0.31 -0.75 4.32 4.21 1ba6A10 LYS 16 HB2 0.41 0.09 -0.02 -0.04 1.87 2.31 1ba6A10 LYS 16 HB3 0.30 -0.00 -0.02 -0.04 1.79 2.02 1ba6A10 LYS 16 HG2 0.21 -0.00 0.01 -0.04 1.46 1.64 1ba6A10 LYS 16 HG3 0.22 -0.08 0.01 -0.04 1.46 1.57 1ba6A10 LYS 16 HD2 0.11 0.01 0.01 -0.04 1.69 1.78 1ba6A10 LYS 16 HD3 0.21 -0.03 0.03 -0.04 1.68 1.85 1ba6A10 LYS 16 HE2 0.09 -0.15 -0.06 -0.04 2.99 2.82 1ba6A10 LYS 16 HE3 0.08 0.24 0.04 -0.04 2.99 3.31 1ba6A10 LEU 17 H -0.11 0.52 -0.60 -0.55 8.37 7.63 1ba6A10 LEU 17 HA 0.16 0.02 0.30 -0.75 4.35 4.08 1ba6A10 LEU 17 HB2 -0.15 0.03 0.01 -0.04 1.64 1.49 1ba6A10 LEU 17 HB3 -0.11 -0.02 -0.03 -0.04 1.64 1.45 1ba6A10 LEU 17 HG -0.88 0.09 0.08 -0.04 1.64 0.88 1ba6A10 LEU 17 HD13 -0.24 -0.03 -0.07 -0.04 0.93 0.55 1ba6A10 LEU 17 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.65 1ba6A10 VAL 18 H -0.19 0.49 -0.35 -0.55 8.24 7.64 1ba6A10 VAL 18 HA -0.12 0.07 0.46 -0.75 4.13 3.79 1ba6A10 VAL 18 HB -0.36 -0.01 0.05 -0.04 2.12 1.76 1ba6A10 VAL 18 HG13 -0.19 0.05 0.07 -0.04 0.97 0.85 1ba6A10 VAL 18 HG23 -1.29 0.02 0.07 -0.04 0.95 -0.29 1ba6A10 PHE 19 H -0.69 0.23 0.04 -0.55 8.34 7.37 1ba6A10 PHE 19 HA 0.03 -0.11 0.44 -0.75 4.62 4.23 1ba6A10 PHE 19 HB2 0.00 0.13 0.09 -0.04 3.15 3.33 1ba6A10 PHE 19 HB3 -0.01 0.00 0.04 -0.04 3.06 3.05 1ba6A10 PHE 19 HD2 0.02 -0.02 0.05 -0.04 7.28 7.29 1ba6A10 PHE 19 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1ba6A10 PHE 19 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1ba6A10 PHE 20 H 0.25 0.56 -0.34 -0.55 8.34 8.27 1ba6A10 PHE 20 HA 0.10 -0.01 0.25 -0.75 4.62 4.21 1ba6A10 PHE 20 HB2 0.06 -0.00 0.01 -0.04 3.15 3.17 1ba6A10 PHE 20 HB3 0.04 0.08 -0.06 -0.04 3.06 3.08 1ba6A10 PHE 20 HD2 0.13 -0.01 -0.08 -0.04 7.28 7.28 1ba6A10 PHE 20 HE2 0.12 0.02 -0.02 -0.04 7.38 7.46 1ba6A10 PHE 20 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.29 1ba6A10 ALA 21 H 0.15 0.26 -0.64 -0.55 8.40 7.62 1ba6A10 ALA 21 HA 0.12 0.15 0.89 -0.75 4.34 4.75 1ba6A10 ALA 21 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1ba6A10 GLU 22 H 0.07 0.53 0.24 -0.55 8.60 8.90 1ba6A10 GLU 22 HA 0.05 0.08 0.51 -0.75 4.29 4.17 1ba6A10 GLU 22 HB2 0.08 -0.07 0.07 -0.04 2.09 2.13 1ba6A10 GLU 22 HB3 0.06 0.00 0.02 -0.04 1.99 2.03 1ba6A10 GLU 22 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1ba6A10 GLU 22 HG3 0.01 -0.02 0.11 -0.04 2.34 2.41 1ba6A10 ASP 23 H 0.16 0.23 0.17 -0.55 8.40 8.41 1ba6A10 ASP 23 HA 0.08 0.05 0.32 -0.75 4.63 4.33 1ba6A10 ASP 23 HB2 0.22 -0.14 0.16 -0.04 2.71 2.90 1ba6A10 ASP 23 HB3 0.06 0.06 -0.16 -0.04 2.70 2.62 1ba6A10 VAL 24 H 0.08 0.26 -0.56 -0.55 8.24 7.47 1ba6A10 VAL 24 HA 0.03 -0.04 0.28 -0.75 4.13 3.65 1ba6A10 VAL 24 HB 0.05 -0.05 0.04 -0.04 2.12 2.11 1ba6A10 VAL 24 HG13 0.09 -0.03 -0.12 -0.04 0.97 0.87 1ba6A10 VAL 24 HG23 0.05 -0.01 0.02 -0.04 0.95 0.97 1ba6A10 GLY 25 H 0.05 0.30 -0.38 -0.55 8.43 7.86 1ba6A10 GLY 25 HA2 0.03 0.02 0.48 -0.51 4.01 4.03 1ba6A10 GLY 25 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 1ba6A10 SER 26 H 0.04 0.48 -0.01 -0.55 8.46 8.42 1ba6A10 SER 26 HA 0.02 0.07 0.49 -0.75 4.49 4.32 1ba6A10 SER 26 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 1ba6A10 SER 26 HB3 0.04 -0.08 0.07 -0.04 3.93 3.92 1ba6A10 ASN 27 H 0.02 0.24 -0.98 -0.55 8.53 7.26 1ba6A10 ASN 27 HA -0.00 0.02 0.40 -0.75 4.76 4.43 1ba6A10 ASN 27 HB2 0.01 0.27 0.12 -0.04 2.88 3.24 1ba6A10 ASN 27 HB3 0.00 -0.48 0.13 -0.04 2.79 2.40 1ba6A10 ASN 27 HD21 0.01 -0.01 0.10 -0.04 7.03 7.09 1ba6A10 ASN 27 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1ba6A10 LYS 28 H -0.01 -0.08 0.15 -0.55 8.42 7.93 1ba6A10 LYS 28 HA -0.00 0.03 0.35 -0.75 4.32 3.94 1ba6A10 LYS 28 HB2 -0.01 -0.03 0.20 -0.04 1.87 2.00 1ba6A10 LYS 28 HB3 -0.00 0.24 0.13 -0.04 1.79 2.13 1ba6A10 LYS 28 HG2 -0.01 0.04 -0.37 -0.04 1.46 1.08 1ba6A10 LYS 28 HG3 -0.01 -0.04 -0.13 -0.04 1.46 1.24 1ba6A10 LYS 28 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1ba6A10 LYS 28 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.62 1ba6A10 LYS 28 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1ba6A10 LYS 28 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1ba6A10 GLY 29 H -0.01 -0.20 0.22 -0.55 8.43 7.90 1ba6A10 GLY 29 HA2 -0.01 0.06 0.29 -0.51 4.01 3.85 1ba6A10 GLY 29 HA3 -0.01 0.19 0.49 -0.51 4.01 4.17 1ba6A10 ALA 30 H -0.01 -0.17 0.17 -0.55 8.40 7.86 1ba6A10 ALA 30 HA -0.01 0.31 0.66 -0.75 4.34 4.55 1ba6A10 ALA 30 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 1ba6A10 ILE 31 H 0.00 0.03 0.18 -0.55 8.25 7.91 1ba6A10 ILE 31 HA 0.01 0.22 0.43 -0.75 4.18 4.08 1ba6A10 ILE 31 HB 0.00 -0.15 0.17 -0.04 1.89 1.87 1ba6A10 ILE 31 HG12 0.01 0.08 0.07 -0.04 1.49 1.61 1ba6A10 ILE 31 HG13 0.01 -0.13 0.13 -0.04 1.21 1.18 1ba6A10 ILE 31 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 1ba6A10 ILE 31 HD13 0.01 0.08 0.07 -0.04 0.88 0.99 1ba6A10 ILE 32 H 0.00 -0.03 -0.02 -0.55 8.25 7.64 1ba6A10 ILE 32 HA 0.00 0.15 0.37 -0.75 4.18 3.95 1ba6A10 ILE 32 HB 0.00 0.03 0.04 -0.04 1.89 1.93 1ba6A10 ILE 32 HG12 -0.00 0.03 -0.16 -0.04 1.49 1.32 1ba6A10 ILE 32 HG13 0.00 0.02 0.05 -0.04 1.21 1.24 1ba6A10 ILE 32 HG23 -0.00 -0.05 -0.16 -0.04 0.93 0.68 1ba6A10 ILE 32 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 1ba6A10 GLY 33 H -0.00 -0.21 -0.80 -0.55 8.43 6.87 1ba6A10 GLY 33 HA2 -0.00 0.11 0.39 -0.51 4.01 3.99 1ba6A10 GLY 33 HA3 -0.00 0.01 0.07 -0.51 4.01 3.58 1ba6A10 LEU 34 H 0.00 0.22 -1.01 -0.55 8.37 7.03 1ba6A10 LEU 34 HA 0.00 0.09 0.37 -0.75 4.35 4.05 1ba6A10 LEU 34 HB2 0.00 0.07 -0.24 -0.04 1.64 1.43 1ba6A10 LEU 34 HB3 0.01 0.00 0.08 -0.04 1.64 1.69 1ba6A10 LEU 34 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1ba6A10 LEU 34 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1ba6A10 LEU 34 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1ba6A10 VAL 36 H 0.01 0.07 0.08 -0.55 8.24 7.84 1ba6A10 VAL 36 HA 0.01 0.03 0.07 -0.75 4.13 3.49 1ba6A10 VAL 36 HB 0.01 -0.18 0.11 -0.04 2.12 2.01 1ba6A10 VAL 36 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.72 1ba6A10 VAL 36 HG23 0.01 0.03 0.13 -0.04 0.95 1.07 1ba6A10 GLY 37 H 0.00 0.07 0.12 -0.55 8.43 8.08 1ba6A10 GLY 37 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1ba6A10 GLY 37 HA3 0.00 0.15 0.49 -0.51 4.01 4.14 1ba6A10 GLY 38 H 0.00 0.00 -0.17 -0.55 8.43 7.72 1ba6A10 GLY 38 HA2 0.00 0.05 0.38 -0.51 4.01 3.93 1ba6A10 GLY 38 HA3 0.00 0.14 0.30 -0.51 4.01 3.95 1ba6A10 VAL 39 H 0.00 0.15 -0.02 -0.55 8.24 7.82 1ba6A10 VAL 39 HA 0.00 0.24 0.79 -0.75 4.13 4.41 1ba6A10 VAL 39 HB 0.00 0.02 0.14 -0.04 2.12 2.24 1ba6A10 VAL 39 HG13 0.00 0.03 0.09 -0.04 0.97 1.05 1ba6A10 VAL 39 HG23 0.00 -0.04 -0.12 -0.04 0.95 0.76 1ba6A10 VAL 40 H 0.00 0.12 -0.34 -0.55 8.24 7.47 1ba6A10 VAL 40 HA 0.00 0.07 0.12 -0.75 4.13 3.57 1ba6A10 VAL 40 HB 0.00 0.19 -0.07 -0.04 2.12 2.21 1ba6A10 VAL 40 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 1ba6A10 VAL 40 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.77