============================================================================= 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 -1.481 -18.343 -12.352 -99.200 -91.000 HIS 6 0.900 -0.906 -12.172 -18.619 -99.200 -91.000 TYR 10 0.840 -12.649 -4.567 -8.490 -99.200 -91.000 HIS 13 0.900 -14.473 2.416 -5.846 -99.200 -91.000 HIS 14 0.900 -10.417 4.964 -5.418 -99.200 -91.000 PHE 19 1.000 -3.604 -3.019 -1.012 -99.200 -91.000 PHE 20 1.000 1.763 1.157 -9.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba4A1 ASP 1 HA 0.07 -0.02 0.10 -0.75 4.63 4.03 1ba4A1 ASP 1 HB2 0.05 -0.09 0.05 -0.04 2.71 2.68 1ba4A1 ASP 1 HB3 0.08 0.01 0.00 -0.04 2.70 2.75 1ba4A1 ALA 2 H 0.04 0.12 0.02 -0.55 8.40 8.04 1ba4A1 ALA 2 HA 0.05 0.15 0.61 -0.75 4.34 4.40 1ba4A1 ALA 2 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1ba4A1 GLU 3 H 0.05 0.36 0.11 -0.55 8.60 8.58 1ba4A1 GLU 3 HA 0.05 0.08 0.33 -0.75 4.29 3.99 1ba4A1 GLU 3 HB2 0.06 0.05 0.05 -0.04 2.09 2.21 1ba4A1 GLU 3 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.99 1ba4A1 GLU 3 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1ba4A1 GLU 3 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1ba4A1 PHE 4 H 0.06 -0.10 -0.66 -0.55 8.34 7.10 1ba4A1 PHE 4 HA -0.03 0.05 0.31 -0.75 4.62 4.19 1ba4A1 PHE 4 HB2 -0.03 0.23 0.11 -0.04 3.15 3.42 1ba4A1 PHE 4 HB3 -0.03 -0.05 -0.08 -0.04 3.06 2.85 1ba4A1 PHE 4 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 1ba4A1 PHE 4 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 1ba4A1 PHE 4 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 1ba4A1 ARG 5 H -0.39 0.20 0.04 -0.55 8.46 7.76 1ba4A1 ARG 5 HA -0.34 0.04 0.33 -0.75 4.34 3.62 1ba4A1 ARG 5 HB2 -0.83 -0.01 -0.02 -0.04 1.90 1.00 1ba4A1 ARG 5 HB3 -0.66 0.11 -0.06 -0.04 1.80 1.15 1ba4A1 ARG 5 HG2 -0.49 0.01 0.00 -0.04 1.67 1.15 1ba4A1 ARG 5 HG3 -0.28 0.00 0.02 -0.04 1.67 1.37 1ba4A1 ARG 5 HD2 -0.18 -0.01 0.01 -0.04 3.22 3.00 1ba4A1 ARG 5 HD3 -0.44 0.02 0.08 -0.04 3.22 2.84 1ba4A1 HIS 6 H -0.08 -0.00 -0.12 -0.55 8.41 7.66 1ba4A1 HIS 6 HA 0.00 -0.01 0.25 -0.75 4.63 4.11 1ba4A1 HIS 6 HB2 -0.01 0.03 0.12 -0.04 3.26 3.37 1ba4A1 HIS 6 HB3 -0.02 -0.05 -0.00 -0.04 3.20 3.09 1ba4A1 HIS 6 HD2 -0.05 -0.06 -0.19 -0.04 6.97 6.63 1ba4A1 HIS 6 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 1ba4A1 ASP 7 H -0.02 0.09 -0.57 -0.55 8.40 7.35 1ba4A1 ASP 7 HA 0.05 0.01 0.42 -0.75 4.63 4.35 1ba4A1 ASP 7 HB2 0.10 -0.04 0.09 -0.04 2.71 2.81 1ba4A1 ASP 7 HB3 0.19 0.21 0.12 -0.04 2.70 3.18 1ba4A1 SER 8 H 0.07 0.05 0.18 -0.55 8.46 8.21 1ba4A1 SER 8 HA 0.07 0.11 0.47 -0.75 4.49 4.38 1ba4A1 SER 8 HB2 0.06 -0.07 0.07 -0.04 3.95 3.97 1ba4A1 SER 8 HB3 0.06 0.05 0.13 -0.04 3.93 4.12 1ba4A1 GLY 9 H 0.08 0.08 0.02 -0.55 8.43 8.07 1ba4A1 GLY 9 HA2 0.11 -0.04 0.35 -0.51 4.01 3.92 1ba4A1 GLY 9 HA3 0.05 0.21 0.61 -0.51 4.01 4.36 1ba4A1 TYR 10 H 0.29 0.14 0.14 -0.55 8.29 8.31 1ba4A1 TYR 10 HA 0.00 0.09 0.40 -0.75 4.56 4.31 1ba4A1 TYR 10 HB2 -0.03 0.07 0.10 -0.04 3.06 3.17 1ba4A1 TYR 10 HB3 -0.02 -0.04 0.14 -0.04 2.98 3.02 1ba4A1 TYR 10 HD2 -0.05 0.00 -0.06 -0.04 7.15 7.00 1ba4A1 TYR 10 HE2 -0.09 -0.06 -0.22 -0.04 6.85 6.44 1ba4A1 GLU 11 H -0.25 -0.05 -0.57 -0.55 8.60 7.18 1ba4A1 GLU 11 HA -0.30 0.01 0.27 -0.75 4.29 3.52 1ba4A1 GLU 11 HB2 -0.09 0.18 -0.22 -0.04 2.09 1.92 1ba4A1 GLU 11 HB3 -0.14 -0.07 0.28 -0.04 1.99 2.03 1ba4A1 GLU 11 HG2 -0.08 -0.04 -0.12 -0.04 2.34 2.06 1ba4A1 GLU 11 HG3 -0.05 0.04 -0.02 -0.04 2.34 2.26 1ba4A1 VAL 12 H -0.37 0.42 0.28 -0.55 8.24 8.01 1ba4A1 VAL 12 HA -0.28 0.20 0.65 -0.75 4.13 3.96 1ba4A1 VAL 12 HB -0.03 -0.14 0.19 -0.04 2.12 2.10 1ba4A1 VAL 12 HG13 -0.03 0.06 -0.22 -0.04 0.97 0.74 1ba4A1 VAL 12 HG23 -0.02 -0.06 -0.07 -0.04 0.95 0.76 1ba4A1 HIS 13 H 0.00 0.11 0.15 -0.55 8.41 8.13 1ba4A1 HIS 13 HA -0.07 0.18 0.47 -0.75 4.63 4.45 1ba4A1 HIS 13 HB2 -0.24 -0.01 0.23 -0.04 3.26 3.21 1ba4A1 HIS 13 HB3 -1.18 -0.01 0.15 -0.04 3.20 2.12 1ba4A1 HIS 13 HD2 -0.04 0.02 0.01 -0.04 6.97 6.91 1ba4A1 HIS 13 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 1ba4A1 HIS 14 H -0.25 0.01 0.18 -0.55 8.41 7.80 1ba4A1 HIS 14 HA 0.04 0.27 0.81 -0.75 4.63 5.00 1ba4A1 HIS 14 HB2 -0.00 0.02 -0.00 -0.04 3.26 3.24 1ba4A1 HIS 14 HB3 0.03 0.09 0.13 -0.04 3.20 3.40 1ba4A1 HIS 14 HD2 0.12 0.14 -0.17 -0.04 6.97 7.03 1ba4A1 HIS 14 HE1 -0.18 0.04 0.00 -0.04 7.75 7.57 1ba4A1 GLN 15 H -0.06 -0.04 0.13 -0.55 8.47 7.96 1ba4A1 GLN 15 HA -0.26 0.13 0.47 -0.75 4.36 3.94 1ba4A1 GLN 15 HB2 -0.08 -0.08 0.15 -0.04 2.15 2.10 1ba4A1 GLN 15 HB3 -0.25 0.10 -0.04 -0.04 2.02 1.79 1ba4A1 GLN 15 HG2 -0.15 0.00 0.07 -0.04 2.40 2.28 1ba4A1 GLN 15 HG3 -0.06 0.06 0.05 -0.04 2.39 2.39 1ba4A1 GLN 15 HE21 0.04 0.02 0.01 -0.04 6.97 7.01 1ba4A1 GLN 15 HE22 0.07 0.04 0.00 -0.04 7.69 7.76 1ba4A1 LYS 16 H -0.04 0.02 -0.52 -0.55 8.42 7.32 1ba4A1 LYS 16 HA 0.24 0.09 0.36 -0.75 4.32 4.27 1ba4A1 LYS 16 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1ba4A1 LYS 16 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 1ba4A1 LYS 16 HG2 0.02 0.17 0.02 -0.04 1.46 1.63 1ba4A1 LYS 16 HG3 0.06 -0.02 -0.19 -0.04 1.46 1.26 1ba4A1 LYS 16 HD2 0.17 -0.06 0.06 -0.04 1.69 1.81 1ba4A1 LYS 16 HD3 0.13 -0.11 0.03 -0.04 1.68 1.69 1ba4A1 LYS 16 HE2 0.02 0.16 -0.07 -0.04 2.99 3.06 1ba4A1 LYS 16 HE3 0.06 0.04 -0.02 -0.04 2.99 3.03 1ba4A1 LEU 17 H 0.04 0.15 -0.32 -0.55 8.37 7.69 1ba4A1 LEU 17 HA 0.22 0.10 0.43 -0.75 4.35 4.34 1ba4A1 LEU 17 HB2 0.11 0.02 0.09 -0.04 1.64 1.83 1ba4A1 LEU 17 HB3 0.08 -0.01 0.17 -0.04 1.64 1.84 1ba4A1 LEU 17 HG 0.06 0.04 0.09 -0.04 1.64 1.79 1ba4A1 LEU 17 HD13 0.16 -0.01 -0.22 -0.04 0.93 0.81 1ba4A1 LEU 17 HD23 0.07 -0.01 0.05 -0.04 0.89 0.95 1ba4A1 VAL 18 H -0.06 0.31 -0.16 -0.55 8.24 7.78 1ba4A1 VAL 18 HA -0.03 0.03 0.37 -0.75 4.13 3.74 1ba4A1 VAL 18 HB -0.43 0.09 0.25 -0.04 2.12 1.99 1ba4A1 VAL 18 HG13 -0.20 -0.00 -0.05 -0.04 0.97 0.68 1ba4A1 VAL 18 HG23 -0.07 0.02 0.04 -0.04 0.95 0.89 1ba4A1 PHE 19 H -0.34 0.59 -0.16 -0.55 8.34 7.87 1ba4A1 PHE 19 HA 0.02 -0.02 0.40 -0.75 4.62 4.26 1ba4A1 PHE 19 HB2 0.06 0.15 0.15 -0.04 3.15 3.46 1ba4A1 PHE 19 HB3 0.03 -0.02 0.02 -0.04 3.06 3.05 1ba4A1 PHE 19 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.18 1ba4A1 PHE 19 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.21 1ba4A1 PHE 19 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1ba4A1 PHE 20 H 0.30 0.50 -0.19 -0.55 8.34 8.40 1ba4A1 PHE 20 HA 0.07 0.03 0.39 -0.75 4.62 4.37 1ba4A1 PHE 20 HB2 0.05 0.04 0.11 -0.04 3.15 3.32 1ba4A1 PHE 20 HB3 0.05 0.07 0.30 -0.04 3.06 3.44 1ba4A1 PHE 20 HD2 0.03 0.05 0.06 -0.04 7.28 7.37 1ba4A1 PHE 20 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.30 1ba4A1 PHE 20 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1ba4A1 ALA 21 H -0.12 0.68 -0.11 -0.55 8.40 8.31 1ba4A1 ALA 21 HA -0.77 -0.03 0.38 -0.75 4.34 3.17 1ba4A1 ALA 21 HB3 -0.14 0.03 0.11 -0.04 1.41 1.36 1ba4A1 GLU 22 H -0.05 0.51 -0.18 -0.55 8.60 8.33 1ba4A1 GLU 22 HA -0.04 -0.03 0.43 -0.75 4.29 3.90 1ba4A1 GLU 22 HB2 0.08 0.19 0.22 -0.04 2.09 2.53 1ba4A1 GLU 22 HB3 0.03 -0.06 0.03 -0.04 1.99 1.95 1ba4A1 GLU 22 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 1ba4A1 GLU 22 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1ba4A1 ASP 23 H -0.00 0.64 -0.06 -0.55 8.40 8.43 1ba4A1 ASP 23 HA 0.00 -0.05 0.38 -0.75 4.63 4.21 1ba4A1 ASP 23 HB2 0.06 0.07 0.15 -0.04 2.71 2.95 1ba4A1 ASP 23 HB3 0.03 0.10 0.18 -0.04 2.70 2.97 1ba4A1 VAL 24 H -0.16 0.67 -0.11 -0.55 8.24 8.09 1ba4A1 VAL 24 HA -0.05 -0.04 0.37 -0.75 4.13 3.65 1ba4A1 VAL 24 HB -0.32 0.20 0.23 -0.04 2.12 2.19 1ba4A1 VAL 24 HG13 -0.10 -0.02 -0.06 -0.04 0.97 0.74 1ba4A1 VAL 24 HG23 -0.46 -0.04 -0.03 -0.04 0.95 0.38 1ba4A1 GLY 25 H -0.11 0.68 -0.06 -0.55 8.43 8.39 1ba4A1 GLY 25 HA2 -0.05 -0.04 0.37 -0.51 4.01 3.79 1ba4A1 GLY 25 HA3 -0.05 0.03 0.36 -0.51 4.01 3.84 1ba4A1 SER 26 H -0.03 0.61 -0.07 -0.55 8.46 8.43 1ba4A1 SER 26 HA -0.01 0.00 0.47 -0.75 4.49 4.20 1ba4A1 SER 26 HB2 -0.00 -0.06 0.02 -0.04 3.95 3.87 1ba4A1 SER 26 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 1ba4A1 ASN 27 H -0.01 0.71 0.03 -0.55 8.53 8.71 1ba4A1 ASN 27 HA 0.00 -0.08 0.39 -0.75 4.76 4.32 1ba4A1 ASN 27 HB2 -0.01 0.21 0.23 -0.04 2.88 3.28 1ba4A1 ASN 27 HB3 0.00 -0.08 -0.04 -0.04 2.79 2.63 1ba4A1 ASN 27 HD21 0.00 0.06 0.16 -0.04 7.03 7.22 1ba4A1 ASN 27 HD22 0.01 -0.08 0.02 -0.04 7.74 7.66 1ba4A1 LYS 28 H -0.01 0.60 -0.30 -0.55 8.42 8.15 1ba4A1 LYS 28 HA -0.00 -0.06 0.35 -0.75 4.32 3.85 1ba4A1 LYS 28 HB2 -0.02 0.22 0.16 -0.04 1.87 2.19 1ba4A1 LYS 28 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 1ba4A1 LYS 28 HG2 -0.00 -0.08 0.08 -0.04 1.46 1.41 1ba4A1 LYS 28 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1ba4A1 LYS 28 HD2 -0.01 0.03 0.03 -0.04 1.69 1.69 1ba4A1 LYS 28 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1ba4A1 LYS 28 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.93 1ba4A1 LYS 28 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1ba4A1 GLY 29 H -0.00 0.57 -0.29 -0.55 8.43 8.16 1ba4A1 GLY 29 HA2 -0.00 0.01 0.45 -0.51 4.01 3.96 1ba4A1 GLY 29 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1ba4A1 ALA 30 H -0.00 0.26 0.07 -0.55 8.40 8.18 1ba4A1 ALA 30 HA 0.00 0.02 0.41 -0.75 4.34 4.01 1ba4A1 ALA 30 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 1ba4A1 ILE 31 H 0.00 0.64 -0.23 -0.55 8.25 8.11 1ba4A1 ILE 31 HA 0.01 -0.02 0.34 -0.75 4.18 3.75 1ba4A1 ILE 31 HB 0.00 0.13 0.09 -0.04 1.89 2.07 1ba4A1 ILE 31 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.39 1ba4A1 ILE 31 HG13 0.01 0.06 -0.14 -0.04 1.21 1.10 1ba4A1 ILE 31 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1ba4A1 ILE 31 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1ba4A1 ILE 32 H 0.00 0.66 -0.06 -0.55 8.25 8.30 1ba4A1 ILE 32 HA 0.00 -0.03 0.41 -0.75 4.18 3.81 1ba4A1 ILE 32 HB 0.00 0.15 0.22 -0.04 1.89 2.22 1ba4A1 ILE 32 HG12 0.00 -0.08 0.07 -0.04 1.49 1.44 1ba4A1 ILE 32 HG13 0.00 0.10 0.17 -0.04 1.21 1.44 1ba4A1 ILE 32 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 1ba4A1 ILE 32 HD13 -0.00 -0.04 -0.00 -0.04 0.88 0.80 1ba4A1 GLY 33 H 0.00 0.47 -0.20 -0.55 8.43 8.16 1ba4A1 GLY 33 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1ba4A1 GLY 33 HA3 0.00 0.02 0.30 -0.51 4.01 3.83 1ba4A1 LEU 34 H 0.00 0.64 -0.12 -0.55 8.37 8.35 1ba4A1 LEU 34 HA 0.00 -0.08 0.34 -0.75 4.35 3.85 1ba4A1 LEU 34 HB2 0.00 0.16 0.18 -0.04 1.64 1.94 1ba4A1 LEU 34 HB3 0.00 -0.07 -0.01 -0.04 1.64 1.52 1ba4A1 LEU 34 HG 0.00 0.08 0.04 -0.04 1.64 1.72 1ba4A1 LEU 34 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 1ba4A1 LEU 34 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 1ba4A1 MET 35 H 0.00 0.60 -0.09 -0.55 8.47 8.44 1ba4A1 MET 35 HA 0.00 -0.05 0.34 -0.75 4.52 4.06 1ba4A1 MET 35 HB2 0.00 0.16 0.20 -0.04 2.15 2.47 1ba4A1 MET 35 HB3 0.00 -0.06 0.01 -0.04 2.03 1.93 1ba4A1 MET 35 HG2 0.00 -0.07 0.02 -0.04 2.63 2.54 1ba4A1 MET 35 HG3 0.00 0.01 0.05 -0.04 2.56 2.58 1ba4A1 MET 35 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1ba4A1 VAL 36 H 0.00 0.55 -0.17 -0.55 8.24 8.08 1ba4A1 VAL 36 HA 0.00 -0.08 0.41 -0.75 4.13 3.71 1ba4A1 VAL 36 HB 0.00 0.21 0.20 -0.04 2.12 2.49 1ba4A1 VAL 36 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 1ba4A1 VAL 36 HG23 0.00 -0.03 0.03 -0.04 0.95 0.91 1ba4A1 GLY 37 H 0.00 0.59 -0.12 -0.55 8.43 8.35 1ba4A1 GLY 37 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 1ba4A1 GLY 37 HA3 0.00 0.07 0.68 -0.51 4.01 4.25 1ba4A1 GLY 38 H 0.00 0.13 0.13 -0.55 8.43 8.15 1ba4A1 GLY 38 HA2 0.00 0.11 0.41 -0.51 4.01 4.02 1ba4A1 GLY 38 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 1ba4A1 VAL 39 H 0.00 0.05 -0.18 -0.55 8.24 7.57 1ba4A1 VAL 39 HA 0.00 0.17 0.63 -0.75 4.13 4.18 1ba4A1 VAL 39 HB 0.00 0.02 0.08 -0.04 2.12 2.17 1ba4A1 VAL 39 HG13 0.00 -0.00 0.08 -0.04 0.97 1.00 1ba4A1 VAL 39 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1ba4A1 VAL 40 H 0.00 0.48 -1.05 -0.55 8.24 7.13 1ba4A1 VAL 40 HA 0.00 0.13 0.50 -0.75 4.13 4.02 1ba4A1 VAL 40 HB 0.00 0.14 -0.34 -0.04 2.12 1.88 1ba4A1 VAL 40 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 1ba4A1 VAL 40 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64