============================================================================= 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 -13.338 -9.726 -8.842 -99.200 -91.000 HIS 6 0.900 -21.507 -4.321 -7.924 -99.200 -91.000 TYR 10 0.840 -14.817 -1.466 -4.526 -99.200 -91.000 HIS 13 0.900 -11.356 6.498 -3.572 -99.200 -91.000 HIS 14 0.900 -9.714 5.175 -6.795 -99.200 -91.000 PHE 19 1.000 -3.012 -3.487 -0.607 -99.200 -91.000 PHE 20 1.000 1.855 1.099 -9.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba4A4 ASP 1 HA 0.03 -0.02 0.16 -0.75 4.63 4.05 1ba4A4 ASP 1 HB2 0.04 -0.16 0.06 -0.04 2.71 2.61 1ba4A4 ASP 1 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 1ba4A4 ALA 2 H 0.06 0.09 0.00 -0.55 8.40 8.01 1ba4A4 ALA 2 HA 0.03 0.24 0.74 -0.75 4.34 4.60 1ba4A4 ALA 2 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1ba4A4 GLU 3 H 0.05 0.12 -0.23 -0.55 8.60 8.00 1ba4A4 GLU 3 HA 0.05 -0.02 0.27 -0.75 4.29 3.84 1ba4A4 GLU 3 HB2 0.04 0.01 -0.21 -0.04 2.09 1.88 1ba4A4 GLU 3 HB3 0.06 0.13 0.19 -0.04 1.99 2.33 1ba4A4 GLU 3 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1ba4A4 GLU 3 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 1ba4A4 PHE 4 H 0.11 0.08 -0.16 -0.55 8.34 7.82 1ba4A4 PHE 4 HA 0.02 0.04 0.49 -0.75 4.62 4.41 1ba4A4 PHE 4 HB2 0.01 0.28 -0.23 -0.04 3.15 3.17 1ba4A4 PHE 4 HB3 0.01 -0.06 -0.03 -0.04 3.06 2.95 1ba4A4 PHE 4 HD2 0.02 0.06 0.03 -0.04 7.28 7.34 1ba4A4 PHE 4 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1ba4A4 PHE 4 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1ba4A4 ARG 5 H -0.18 0.16 0.03 -0.55 8.46 7.92 1ba4A4 ARG 5 HA -0.26 0.11 0.52 -0.75 4.34 3.96 1ba4A4 ARG 5 HB2 -0.05 -0.09 -0.27 -0.04 1.90 1.44 1ba4A4 ARG 5 HB3 -0.09 0.06 0.10 -0.04 1.80 1.82 1ba4A4 ARG 5 HG2 -0.13 -0.03 0.15 -0.04 1.67 1.62 1ba4A4 ARG 5 HG3 -0.04 0.11 0.15 -0.04 1.67 1.84 1ba4A4 ARG 5 HD2 -0.04 0.01 0.04 -0.04 3.22 3.19 1ba4A4 ARG 5 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1ba4A4 HIS 6 H -0.35 0.03 0.03 -0.55 8.41 7.58 1ba4A4 HIS 6 HA -0.24 0.15 0.50 -0.75 4.63 4.28 1ba4A4 HIS 6 HB2 -0.14 0.06 -0.27 -0.04 3.26 2.87 1ba4A4 HIS 6 HB3 -0.11 -0.00 0.08 -0.04 3.20 3.12 1ba4A4 HIS 6 HD2 -0.09 0.01 0.02 -0.04 6.97 6.87 1ba4A4 HIS 6 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1ba4A4 ASP 7 H -0.31 0.07 0.04 -0.55 8.40 7.65 1ba4A4 ASP 7 HA -0.04 0.10 0.45 -0.75 4.63 4.39 1ba4A4 ASP 7 HB2 0.10 0.11 -0.06 -0.04 2.71 2.83 1ba4A4 ASP 7 HB3 -0.55 0.00 0.05 -0.04 2.70 2.16 1ba4A4 SER 8 H 0.07 0.16 0.15 -0.55 8.46 8.29 1ba4A4 SER 8 HA 0.07 0.09 0.49 -0.75 4.49 4.39 1ba4A4 SER 8 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 1ba4A4 SER 8 HB3 0.05 -0.00 0.24 -0.04 3.93 4.19 1ba4A4 GLY 9 H 0.07 0.27 0.40 -0.55 8.43 8.62 1ba4A4 GLY 9 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 1ba4A4 GLY 9 HA3 0.04 0.08 0.48 -0.51 4.01 4.10 1ba4A4 TYR 10 H 0.11 0.29 0.20 -0.55 8.29 8.34 1ba4A4 TYR 10 HA -0.05 -0.09 0.42 -0.75 4.56 4.08 1ba4A4 TYR 10 HB2 -0.13 -0.04 0.13 -0.04 3.06 2.98 1ba4A4 TYR 10 HB3 -0.13 0.07 0.09 -0.04 2.98 2.96 1ba4A4 TYR 10 HD2 -0.11 0.02 -0.17 -0.04 7.15 6.86 1ba4A4 TYR 10 HE2 -0.08 0.05 -0.04 -0.04 6.85 6.74 1ba4A4 GLU 11 H -0.84 -0.31 0.30 -0.55 8.60 7.21 1ba4A4 GLU 11 HA -0.08 0.12 0.48 -0.75 4.29 4.06 1ba4A4 GLU 11 HB2 -0.08 -0.02 0.12 -0.04 2.09 2.06 1ba4A4 GLU 11 HB3 -0.06 0.18 -0.06 -0.04 1.99 2.00 1ba4A4 GLU 11 HG2 -0.17 -0.04 -0.03 -0.04 2.34 2.06 1ba4A4 GLU 11 HG3 -0.14 -0.06 -0.16 -0.04 2.34 1.93 1ba4A4 VAL 12 H -0.92 -0.31 0.24 -0.55 8.24 6.70 1ba4A4 VAL 12 HA -0.20 0.20 0.51 -0.75 4.13 3.89 1ba4A4 VAL 12 HB -0.21 -0.25 0.16 -0.04 2.12 1.78 1ba4A4 VAL 12 HG13 -0.24 0.04 0.05 -0.04 0.97 0.78 1ba4A4 VAL 12 HG23 -0.57 -0.02 0.01 -0.04 0.95 0.33 1ba4A4 HIS 13 H -0.09 0.10 0.05 -0.55 8.41 7.91 1ba4A4 HIS 13 HA -0.26 0.12 0.62 -0.75 4.63 4.35 1ba4A4 HIS 13 HB2 -0.14 0.17 -0.10 -0.04 3.26 3.15 1ba4A4 HIS 13 HB3 -0.13 -0.00 0.14 -0.04 3.20 3.16 1ba4A4 HIS 13 HD2 -0.07 -0.02 0.01 -0.04 6.97 6.85 1ba4A4 HIS 13 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 1ba4A4 HIS 14 H -0.19 0.23 0.08 -0.55 8.41 7.98 1ba4A4 HIS 14 HA -0.07 0.03 0.36 -0.75 4.63 4.19 1ba4A4 HIS 14 HB2 -0.11 0.24 0.09 -0.04 3.26 3.44 1ba4A4 HIS 14 HB3 -0.08 -0.02 0.19 -0.04 3.20 3.25 1ba4A4 HIS 14 HD2 -0.31 0.07 -0.09 -0.04 6.97 6.59 1ba4A4 HIS 14 HE1 -0.14 0.06 0.01 -0.04 7.75 7.63 1ba4A4 GLN 15 H -0.07 0.01 -0.32 -0.55 8.47 7.55 1ba4A4 GLN 15 HA -0.00 0.16 0.38 -0.75 4.36 4.15 1ba4A4 GLN 15 HB2 -0.14 0.02 0.09 -0.04 2.15 2.08 1ba4A4 GLN 15 HB3 -0.23 -0.06 0.09 -0.04 2.02 1.78 1ba4A4 GLN 15 HG2 -0.53 -0.01 0.04 -0.04 2.40 1.86 1ba4A4 GLN 15 HG3 -0.33 0.07 0.00 -0.04 2.39 2.10 1ba4A4 GLN 15 HE21 -1.49 -0.10 -0.40 -0.04 6.97 4.94 1ba4A4 GLN 15 HE22 -0.92 0.05 -0.16 -0.04 7.69 6.62 1ba4A4 LYS 16 H -0.06 0.00 -0.30 -0.55 8.42 7.50 1ba4A4 LYS 16 HA -0.09 0.10 0.35 -0.75 4.32 3.93 1ba4A4 LYS 16 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1ba4A4 LYS 16 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1ba4A4 LYS 16 HG2 0.02 0.05 -0.02 -0.04 1.46 1.47 1ba4A4 LYS 16 HG3 0.03 0.03 -0.21 -0.04 1.46 1.26 1ba4A4 LYS 16 HD2 0.08 -0.04 0.07 -0.04 1.69 1.76 1ba4A4 LYS 16 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1ba4A4 LYS 16 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1ba4A4 LYS 16 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 1ba4A4 LEU 17 H 0.07 0.13 -0.22 -0.55 8.37 7.81 1ba4A4 LEU 17 HA 0.22 0.06 0.44 -0.75 4.35 4.32 1ba4A4 LEU 17 HB2 0.09 0.03 0.09 -0.04 1.64 1.81 1ba4A4 LEU 17 HB3 0.04 -0.06 0.15 -0.04 1.64 1.73 1ba4A4 LEU 17 HG 0.13 0.12 0.11 -0.04 1.64 1.96 1ba4A4 LEU 17 HD13 0.19 -0.01 -0.22 -0.04 0.93 0.85 1ba4A4 LEU 17 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1ba4A4 VAL 18 H 0.15 0.38 -0.13 -0.55 8.24 8.10 1ba4A4 VAL 18 HA 0.14 0.03 0.39 -0.75 4.13 3.94 1ba4A4 VAL 18 HB 0.19 0.09 0.26 -0.04 2.12 2.62 1ba4A4 VAL 18 HG13 0.21 -0.00 -0.03 -0.04 0.97 1.10 1ba4A4 VAL 18 HG23 0.12 0.02 0.05 -0.04 0.95 1.10 1ba4A4 PHE 19 H 0.40 0.63 -0.12 -0.55 8.34 8.71 1ba4A4 PHE 19 HA 0.02 0.00 0.40 -0.75 4.62 4.30 1ba4A4 PHE 19 HB2 0.07 0.12 0.18 -0.04 3.15 3.49 1ba4A4 PHE 19 HB3 0.06 -0.02 -0.01 -0.04 3.06 3.05 1ba4A4 PHE 19 HD2 0.03 -0.03 -0.00 -0.04 7.28 7.24 1ba4A4 PHE 19 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1ba4A4 PHE 19 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1ba4A4 PHE 20 H 0.36 0.52 -0.12 -0.55 8.34 8.55 1ba4A4 PHE 20 HA 0.07 -0.02 0.40 -0.75 4.62 4.32 1ba4A4 PHE 20 HB2 0.05 -0.04 0.12 -0.04 3.15 3.24 1ba4A4 PHE 20 HB3 0.07 0.08 0.31 -0.04 3.06 3.48 1ba4A4 PHE 20 HD2 0.03 0.04 0.06 -0.04 7.28 7.38 1ba4A4 PHE 20 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 1ba4A4 PHE 20 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 1ba4A4 ALA 21 H -0.04 0.68 -0.12 -0.55 8.40 8.38 1ba4A4 ALA 21 HA -0.73 -0.03 0.39 -0.75 4.34 3.22 1ba4A4 ALA 21 HB3 -0.09 0.03 0.13 -0.04 1.41 1.45 1ba4A4 GLU 22 H -0.07 0.49 -0.13 -0.55 8.60 8.34 1ba4A4 GLU 22 HA -0.09 -0.01 0.44 -0.75 4.29 3.87 1ba4A4 GLU 22 HB2 -0.11 0.16 0.22 -0.04 2.09 2.32 1ba4A4 GLU 22 HB3 -0.11 -0.05 0.05 -0.04 1.99 1.84 1ba4A4 GLU 22 HG2 -0.09 -0.04 0.05 -0.04 2.34 2.22 1ba4A4 GLU 22 HG3 -0.05 0.02 0.10 -0.04 2.34 2.37 1ba4A4 ASP 23 H -0.07 0.61 -0.09 -0.55 8.40 8.30 1ba4A4 ASP 23 HA -0.04 -0.03 0.40 -0.75 4.63 4.20 1ba4A4 ASP 23 HB2 0.03 0.08 0.17 -0.04 2.71 2.94 1ba4A4 ASP 23 HB3 0.00 0.07 0.16 -0.04 2.70 2.89 1ba4A4 VAL 24 H -0.21 0.70 -0.06 -0.55 8.24 8.12 1ba4A4 VAL 24 HA -0.07 -0.04 0.38 -0.75 4.13 3.64 1ba4A4 VAL 24 HB -0.32 0.23 0.23 -0.04 2.12 2.22 1ba4A4 VAL 24 HG13 -0.12 -0.02 -0.04 -0.04 0.97 0.75 1ba4A4 VAL 24 HG23 -0.66 -0.04 -0.04 -0.04 0.95 0.17 1ba4A4 GLY 25 H -0.13 0.59 -0.16 -0.55 8.43 8.19 1ba4A4 GLY 25 HA2 -0.06 -0.02 0.41 -0.51 4.01 3.83 1ba4A4 GLY 25 HA3 -0.06 0.05 0.36 -0.51 4.01 3.85 1ba4A4 SER 26 H -0.06 0.59 -0.02 -0.55 8.46 8.43 1ba4A4 SER 26 HA -0.03 -0.03 0.39 -0.75 4.49 4.07 1ba4A4 SER 26 HB2 -0.03 0.10 0.17 -0.04 3.95 4.15 1ba4A4 SER 26 HB3 -0.03 -0.07 0.08 -0.04 3.93 3.87 1ba4A4 ASN 27 H -0.03 0.71 -0.12 -0.55 8.53 8.55 1ba4A4 ASN 27 HA -0.01 -0.05 0.41 -0.75 4.76 4.35 1ba4A4 ASN 27 HB2 -0.02 0.19 0.24 -0.04 2.88 3.25 1ba4A4 ASN 27 HB3 -0.00 -0.05 0.01 -0.04 2.79 2.71 1ba4A4 ASN 27 HD21 -0.01 0.09 -0.45 -0.04 7.03 6.62 1ba4A4 ASN 27 HD22 0.02 -0.07 -0.08 -0.04 7.74 7.57 1ba4A4 LYS 28 H -0.02 0.63 -0.01 -0.55 8.42 8.46 1ba4A4 LYS 28 HA -0.01 -0.04 0.39 -0.75 4.32 3.91 1ba4A4 LYS 28 HB2 -0.02 0.16 0.23 -0.04 1.87 2.19 1ba4A4 LYS 28 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 1ba4A4 LYS 28 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 1ba4A4 LYS 28 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1ba4A4 LYS 28 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1ba4A4 LYS 28 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1ba4A4 LYS 28 HE2 -0.00 -0.04 0.09 -0.04 2.99 3.00 1ba4A4 LYS 28 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1ba4A4 GLY 29 H -0.02 0.44 -0.26 -0.55 8.43 8.04 1ba4A4 GLY 29 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.88 1ba4A4 GLY 29 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 1ba4A4 ALA 30 H -0.01 0.58 0.06 -0.55 8.40 8.48 1ba4A4 ALA 30 HA -0.01 -0.03 0.41 -0.75 4.34 3.97 1ba4A4 ALA 30 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1ba4A4 ILE 31 H -0.00 0.78 -0.11 -0.55 8.25 8.37 1ba4A4 ILE 31 HA -0.00 -0.05 0.38 -0.75 4.18 3.76 1ba4A4 ILE 31 HB -0.00 0.19 0.20 -0.04 1.89 2.24 1ba4A4 ILE 31 HG12 0.00 -0.05 0.01 -0.04 1.49 1.42 1ba4A4 ILE 31 HG13 0.00 0.06 -0.01 -0.04 1.21 1.22 1ba4A4 ILE 31 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.80 1ba4A4 ILE 31 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 1ba4A4 ILE 32 H -0.00 0.64 -0.07 -0.55 8.25 8.27 1ba4A4 ILE 32 HA -0.00 -0.01 0.41 -0.75 4.18 3.82 1ba4A4 ILE 32 HB -0.01 0.16 0.21 -0.04 1.89 2.21 1ba4A4 ILE 32 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.44 1ba4A4 ILE 32 HG13 -0.01 0.18 0.16 -0.04 1.21 1.51 1ba4A4 ILE 32 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.81 1ba4A4 ILE 32 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 1ba4A4 GLY 33 H -0.00 0.47 -0.18 -0.55 8.43 8.17 1ba4A4 GLY 33 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 1ba4A4 GLY 33 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1ba4A4 LEU 34 H -0.00 0.70 -0.03 -0.55 8.37 8.50 1ba4A4 LEU 34 HA -0.00 -0.04 0.40 -0.75 4.35 3.95 1ba4A4 LEU 34 HB2 0.00 0.18 0.20 -0.04 1.64 1.98 1ba4A4 LEU 34 HB3 0.00 -0.08 0.02 -0.04 1.64 1.54 1ba4A4 LEU 34 HG -0.00 0.03 0.04 -0.04 1.64 1.67 1ba4A4 LEU 34 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.72 1ba4A4 LEU 34 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1ba4A4 MET 35 H -0.00 0.69 -0.16 -0.55 8.47 8.45 1ba4A4 MET 35 HA 0.00 -0.06 -0.09 -0.75 4.52 3.62 1ba4A4 MET 35 HB2 -0.00 0.13 0.17 -0.04 2.15 2.41 1ba4A4 MET 35 HB3 -0.00 -0.01 -0.10 -0.04 2.03 1.88 1ba4A4 MET 35 HG2 0.00 0.20 0.04 -0.04 2.63 2.83 1ba4A4 MET 35 HG3 0.00 0.07 0.03 -0.04 2.56 2.62 1ba4A4 MET 35 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1ba4A4 VAL 36 H -0.00 0.59 -0.12 -0.55 8.24 8.16 1ba4A4 VAL 36 HA -0.00 -0.03 0.32 -0.75 4.13 3.67 1ba4A4 VAL 36 HB -0.00 0.16 0.21 -0.04 2.12 2.45 1ba4A4 VAL 36 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.82 1ba4A4 VAL 36 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 1ba4A4 GLY 37 H -0.00 0.59 -0.14 -0.55 8.43 8.33 1ba4A4 GLY 37 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 1ba4A4 GLY 37 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 1ba4A4 GLY 38 H 0.00 0.34 0.04 -0.55 8.43 8.26 1ba4A4 GLY 38 HA2 0.00 0.10 0.49 -0.51 4.01 4.09 1ba4A4 GLY 38 HA3 0.00 -0.03 0.33 -0.51 4.01 3.80 1ba4A4 VAL 39 H 0.00 0.38 0.20 -0.55 8.24 8.27 1ba4A4 VAL 39 HA 0.00 0.11 0.65 -0.75 4.13 4.14 1ba4A4 VAL 39 HB 0.00 -0.01 -0.21 -0.04 2.12 1.86 1ba4A4 VAL 39 HG13 0.00 -0.01 0.06 -0.04 0.97 0.99 1ba4A4 VAL 39 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 1ba4A4 VAL 40 H 0.00 0.17 -0.91 -0.55 8.24 6.96 1ba4A4 VAL 40 HA 0.00 0.02 0.06 -0.75 4.13 3.46 1ba4A4 VAL 40 HB 0.00 -0.02 -0.01 -0.04 2.12 2.05 1ba4A4 VAL 40 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.89 1ba4A4 VAL 40 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83