============================================================================= 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 -1.537 20.576 -16.511 -99.200 -91.000 HIS 6 0.900 -5.589 15.590 -15.613 -99.200 -91.000 TYR 10 0.840 -8.571 -2.360 -10.776 -99.200 -91.000 HIS 13 0.900 -13.772 4.252 -4.388 -99.200 -91.000 HIS 14 0.900 -8.641 6.460 -3.912 -99.200 -91.000 PHE 19 1.000 -3.209 -3.264 -0.478 -99.200 -91.000 PHE 20 1.000 1.616 0.720 -9.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba4A9 ASP 1 HA -0.07 -0.10 0.19 -0.75 4.63 3.90 1ba4A9 ASP 1 HB2 -0.03 0.01 0.12 -0.04 2.71 2.76 1ba4A9 ASP 1 HB3 -0.05 -0.05 -0.01 -0.04 2.70 2.56 1ba4A9 ALA 2 H -0.18 0.15 -0.07 -0.55 8.40 7.76 1ba4A9 ALA 2 HA -0.26 0.03 0.57 -0.75 4.34 3.94 1ba4A9 ALA 2 HB3 -0.23 0.05 -0.00 -0.04 1.41 1.18 1ba4A9 GLU 3 H -0.27 0.17 0.04 -0.55 8.60 7.99 1ba4A9 GLU 3 HA -0.32 0.18 0.54 -0.75 4.29 3.94 1ba4A9 GLU 3 HB2 -0.13 0.00 0.09 -0.04 2.09 2.02 1ba4A9 GLU 3 HB3 -0.11 -0.07 -0.02 -0.04 1.99 1.75 1ba4A9 GLU 3 HG2 -0.06 0.05 0.12 -0.04 2.34 2.41 1ba4A9 GLU 3 HG3 -0.07 0.02 0.04 -0.04 2.34 2.28 1ba4A9 PHE 4 H -0.44 0.01 -0.22 -0.55 8.34 7.14 1ba4A9 PHE 4 HA -0.72 0.02 0.21 -0.75 4.62 3.38 1ba4A9 PHE 4 HB2 -0.13 0.21 0.18 -0.04 3.15 3.37 1ba4A9 PHE 4 HB3 -0.20 -0.03 0.15 -0.04 3.06 2.93 1ba4A9 PHE 4 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 1ba4A9 PHE 4 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 1ba4A9 PHE 4 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 1ba4A9 ARG 5 H -0.15 0.01 -0.27 -0.55 8.46 7.50 1ba4A9 ARG 5 HA -0.05 0.21 0.69 -0.75 4.34 4.43 1ba4A9 ARG 5 HB2 -0.03 -0.07 0.04 -0.04 1.90 1.80 1ba4A9 ARG 5 HB3 0.01 0.02 0.18 -0.04 1.80 1.97 1ba4A9 ARG 5 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.62 1ba4A9 ARG 5 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 1ba4A9 ARG 5 HD2 -0.00 0.09 -0.24 -0.04 3.22 3.02 1ba4A9 ARG 5 HD3 -0.04 -0.03 -0.40 -0.04 3.22 2.71 1ba4A9 HIS 6 H -0.22 0.41 -0.46 -0.55 8.41 7.59 1ba4A9 HIS 6 HA 0.03 0.12 0.41 -0.75 4.63 4.44 1ba4A9 HIS 6 HB2 0.05 0.04 0.03 -0.04 3.26 3.34 1ba4A9 HIS 6 HB3 0.03 0.01 0.10 -0.04 3.20 3.31 1ba4A9 HIS 6 HD2 0.09 0.04 -0.02 -0.04 6.97 7.04 1ba4A9 HIS 6 HE1 0.05 -0.04 -0.05 -0.04 7.75 7.67 1ba4A9 ASP 7 H 0.07 0.19 -1.07 -0.55 8.40 7.04 1ba4A9 ASP 7 HA 0.04 0.02 0.46 -0.75 4.63 4.40 1ba4A9 ASP 7 HB2 0.03 0.12 -0.08 -0.04 2.71 2.73 1ba4A9 ASP 7 HB3 0.03 -0.02 0.01 -0.04 2.70 2.68 1ba4A9 SER 8 H 0.03 0.08 0.14 -0.55 8.46 8.16 1ba4A9 SER 8 HA 0.02 0.03 0.39 -0.75 4.49 4.17 1ba4A9 SER 8 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 1ba4A9 SER 8 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.79 1ba4A9 GLY 9 H 0.02 0.09 0.10 -0.55 8.43 8.09 1ba4A9 GLY 9 HA2 0.02 0.15 0.51 -0.51 4.01 4.17 1ba4A9 GLY 9 HA3 0.06 -0.05 0.35 -0.51 4.01 3.85 1ba4A9 TYR 10 H 0.02 0.07 -0.01 -0.55 8.29 7.82 1ba4A9 TYR 10 HA -0.03 0.21 0.52 -0.75 4.56 4.49 1ba4A9 TYR 10 HB2 -0.05 0.15 0.03 -0.04 3.06 3.15 1ba4A9 TYR 10 HB3 -0.03 -0.12 -0.23 -0.04 2.98 2.56 1ba4A9 TYR 10 HD2 -0.00 0.01 -0.07 -0.04 7.15 7.04 1ba4A9 TYR 10 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1ba4A9 GLU 11 H -0.60 -0.01 0.11 -0.55 8.60 7.55 1ba4A9 GLU 11 HA -0.33 0.14 0.52 -0.75 4.29 3.86 1ba4A9 GLU 11 HB2 -1.03 0.03 -0.36 -0.04 2.09 0.69 1ba4A9 GLU 11 HB3 -0.84 -0.06 -0.03 -0.04 1.99 1.02 1ba4A9 GLU 11 HG2 -0.18 -0.02 0.01 -0.04 2.34 2.11 1ba4A9 GLU 11 HG3 -0.22 -0.01 0.08 -0.04 2.34 2.14 1ba4A9 VAL 12 H -0.83 -0.03 0.12 -0.55 8.24 6.95 1ba4A9 VAL 12 HA -0.13 0.21 0.49 -0.75 4.13 3.95 1ba4A9 VAL 12 HB 0.09 -0.09 0.21 -0.04 2.12 2.29 1ba4A9 VAL 12 HG13 0.09 0.04 0.05 -0.04 0.97 1.11 1ba4A9 VAL 12 HG23 0.25 -0.06 -0.08 -0.04 0.95 1.02 1ba4A9 HIS 13 H 0.08 0.08 0.15 -0.55 8.41 8.18 1ba4A9 HIS 13 HA -0.24 0.21 0.45 -0.75 4.63 4.29 1ba4A9 HIS 13 HB2 -0.27 -0.13 0.28 -0.04 3.26 3.10 1ba4A9 HIS 13 HB3 -1.05 0.08 0.15 -0.04 3.20 2.35 1ba4A9 HIS 13 HD2 -0.09 0.04 0.03 -0.04 6.97 6.90 1ba4A9 HIS 13 HE1 -0.04 0.04 0.03 -0.04 7.75 7.74 1ba4A9 HIS 14 H -0.23 -0.07 0.20 -0.55 8.41 7.76 1ba4A9 HIS 14 HA 0.10 0.12 0.50 -0.75 4.63 4.60 1ba4A9 HIS 14 HB2 0.04 0.01 0.02 -0.04 3.26 3.29 1ba4A9 HIS 14 HB3 0.06 0.13 0.09 -0.04 3.20 3.44 1ba4A9 HIS 14 HD2 0.03 0.01 -0.07 -0.04 6.97 6.90 1ba4A9 HIS 14 HE1 0.12 0.07 -0.04 -0.04 7.75 7.85 1ba4A9 GLN 15 H 0.05 -0.11 0.18 -0.55 8.47 8.05 1ba4A9 GLN 15 HA -0.02 0.16 0.43 -0.75 4.36 4.17 1ba4A9 GLN 15 HB2 0.06 0.04 0.17 -0.04 2.15 2.38 1ba4A9 GLN 15 HB3 0.14 -0.05 0.13 -0.04 2.02 2.19 1ba4A9 GLN 15 HG2 0.37 0.03 -0.12 -0.04 2.40 2.64 1ba4A9 GLN 15 HG3 0.02 0.03 0.08 -0.04 2.39 2.48 1ba4A9 GLN 15 HE21 0.05 0.00 0.03 -0.04 6.97 7.01 1ba4A9 GLN 15 HE22 0.08 0.05 0.02 -0.04 7.69 7.81 1ba4A9 LYS 16 H 0.18 -0.00 -0.21 -0.55 8.42 7.84 1ba4A9 LYS 16 HA 0.23 0.13 0.36 -0.75 4.32 4.28 1ba4A9 LYS 16 HB2 0.22 -0.01 0.05 -0.04 1.87 2.09 1ba4A9 LYS 16 HB3 0.28 -0.07 -0.02 -0.04 1.79 1.93 1ba4A9 LYS 16 HG2 -0.50 0.02 -0.07 -0.04 1.46 0.87 1ba4A9 LYS 16 HG3 -0.03 0.06 -0.26 -0.04 1.46 1.18 1ba4A9 LYS 16 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1ba4A9 LYS 16 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 1ba4A9 LYS 16 HE2 -0.39 0.05 -0.03 -0.04 2.99 2.59 1ba4A9 LYS 16 HE3 -0.23 0.04 -0.01 -0.04 2.99 2.74 1ba4A9 LEU 17 H 0.18 0.01 -0.30 -0.55 8.37 7.71 1ba4A9 LEU 17 HA 0.35 0.07 0.35 -0.75 4.35 4.37 1ba4A9 LEU 17 HB2 0.22 0.07 0.06 -0.04 1.64 1.96 1ba4A9 LEU 17 HB3 0.17 -0.08 0.08 -0.04 1.64 1.76 1ba4A9 LEU 17 HG 0.15 0.15 0.07 -0.04 1.64 1.97 1ba4A9 LEU 17 HD13 0.17 -0.00 -0.23 -0.04 0.93 0.82 1ba4A9 LEU 17 HD23 0.14 0.01 0.05 -0.04 0.89 1.05 1ba4A9 VAL 18 H 0.08 0.53 -0.22 -0.55 8.24 8.09 1ba4A9 VAL 18 HA -0.03 0.03 0.36 -0.75 4.13 3.74 1ba4A9 VAL 18 HB -0.21 0.11 0.25 -0.04 2.12 2.22 1ba4A9 VAL 18 HG13 -0.45 -0.01 -0.07 -0.04 0.97 0.40 1ba4A9 VAL 18 HG23 -0.03 -0.01 0.00 -0.04 0.95 0.87 1ba4A9 PHE 19 H -0.09 0.47 -0.10 -0.55 8.34 8.07 1ba4A9 PHE 19 HA 0.02 0.02 0.43 -0.75 4.62 4.34 1ba4A9 PHE 19 HB2 0.06 0.10 0.18 -0.04 3.15 3.45 1ba4A9 PHE 19 HB3 0.04 -0.01 0.02 -0.04 3.06 3.06 1ba4A9 PHE 19 HD2 0.03 -0.00 0.00 -0.04 7.28 7.27 1ba4A9 PHE 19 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 1ba4A9 PHE 19 HZ 0.02 0.00 0.00 -0.04 7.32 7.30 1ba4A9 PHE 20 H 0.33 0.50 -0.12 -0.55 8.34 8.50 1ba4A9 PHE 20 HA 0.06 -0.01 0.39 -0.75 4.62 4.31 1ba4A9 PHE 20 HB2 0.03 -0.03 0.08 -0.04 3.15 3.20 1ba4A9 PHE 20 HB3 0.06 0.10 0.22 -0.04 3.06 3.40 1ba4A9 PHE 20 HD2 0.03 -0.00 0.06 -0.04 7.28 7.33 1ba4A9 PHE 20 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 1ba4A9 PHE 20 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 1ba4A9 ALA 21 H -0.11 0.78 -0.06 -0.55 8.40 8.46 1ba4A9 ALA 21 HA -0.80 -0.04 0.37 -0.75 4.34 3.12 1ba4A9 ALA 21 HB3 -0.14 0.04 0.09 -0.04 1.41 1.36 1ba4A9 GLU 22 H -0.08 0.50 -0.24 -0.55 8.60 8.23 1ba4A9 GLU 22 HA -0.05 -0.01 0.42 -0.75 4.29 3.89 1ba4A9 GLU 22 HB2 0.01 0.07 0.18 -0.04 2.09 2.32 1ba4A9 GLU 22 HB3 0.06 0.08 0.19 -0.04 1.99 2.28 1ba4A9 GLU 22 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.25 1ba4A9 GLU 22 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34 1ba4A9 ASP 23 H -0.02 0.54 -0.06 -0.55 8.40 8.31 1ba4A9 ASP 23 HA -0.01 -0.01 0.41 -0.75 4.63 4.27 1ba4A9 ASP 23 HB2 0.04 0.04 0.18 -0.04 2.71 2.92 1ba4A9 ASP 23 HB3 -0.01 0.09 0.19 -0.04 2.70 2.93 1ba4A9 VAL 24 H -0.19 0.61 -0.09 -0.55 8.24 8.03 1ba4A9 VAL 24 HA -0.07 -0.10 0.41 -0.75 4.13 3.63 1ba4A9 VAL 24 HB -0.34 0.19 0.19 -0.04 2.12 2.12 1ba4A9 VAL 24 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.76 1ba4A9 VAL 24 HG23 -0.56 -0.04 -0.05 -0.04 0.95 0.26 1ba4A9 GLY 25 H -0.12 0.74 -0.11 -0.55 8.43 8.38 1ba4A9 GLY 25 HA2 -0.06 -0.04 0.34 -0.51 4.01 3.75 1ba4A9 GLY 25 HA3 -0.06 0.07 0.33 -0.51 4.01 3.85 1ba4A9 SER 26 H -0.04 0.44 -0.22 -0.55 8.46 8.09 1ba4A9 SER 26 HA -0.02 0.02 0.49 -0.75 4.49 4.23 1ba4A9 SER 26 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.03 1ba4A9 SER 26 HB3 -0.01 0.09 0.23 -0.04 3.93 4.20 1ba4A9 ASN 27 H -0.02 0.61 0.12 -0.55 8.53 8.70 1ba4A9 ASN 27 HA -0.00 0.01 0.44 -0.75 4.76 4.45 1ba4A9 ASN 27 HB2 -0.01 -0.03 0.21 -0.04 2.88 3.01 1ba4A9 ASN 27 HB3 0.00 -0.02 0.05 -0.04 2.79 2.78 1ba4A9 ASN 27 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1ba4A9 ASN 27 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 1ba4A9 LYS 28 H -0.02 0.35 0.17 -0.55 8.42 8.36 1ba4A9 LYS 28 HA -0.00 -0.04 0.38 -0.75 4.32 3.90 1ba4A9 LYS 28 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 1ba4A9 LYS 28 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 1ba4A9 LYS 28 HG2 -0.03 0.15 -0.15 -0.04 1.46 1.38 1ba4A9 LYS 28 HG3 -0.02 -0.03 -0.38 -0.04 1.46 0.99 1ba4A9 LYS 28 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 1ba4A9 LYS 28 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 1ba4A9 LYS 28 HE2 -0.07 0.00 -0.35 -0.04 2.99 2.53 1ba4A9 LYS 28 HE3 -0.04 0.00 -0.08 -0.04 2.99 2.83 1ba4A9 GLY 29 H -0.02 0.31 -0.73 -0.55 8.43 7.44 1ba4A9 GLY 29 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.81 1ba4A9 GLY 29 HA3 -0.01 0.21 0.40 -0.51 4.01 4.09 1ba4A9 ALA 30 H -0.01 0.69 0.11 -0.55 8.40 8.65 1ba4A9 ALA 30 HA -0.00 -0.02 0.43 -0.75 4.34 4.00 1ba4A9 ALA 30 HB3 -0.00 0.01 0.15 -0.04 1.41 1.52 1ba4A9 ILE 31 H -0.00 0.62 -0.14 -0.55 8.25 8.18 1ba4A9 ILE 31 HA 0.00 -0.02 0.38 -0.75 4.18 3.80 1ba4A9 ILE 31 HB 0.00 0.10 0.18 -0.04 1.89 2.13 1ba4A9 ILE 31 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 1ba4A9 ILE 31 HG13 0.00 0.09 0.01 -0.04 1.21 1.26 1ba4A9 ILE 31 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 1ba4A9 ILE 31 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.67 1ba4A9 ILE 32 H -0.00 0.76 -0.02 -0.55 8.25 8.44 1ba4A9 ILE 32 HA 0.00 -0.04 0.42 -0.75 4.18 3.81 1ba4A9 ILE 32 HB -0.00 0.15 0.19 -0.04 1.89 2.19 1ba4A9 ILE 32 HG12 -0.00 -0.08 0.05 -0.04 1.49 1.42 1ba4A9 ILE 32 HG13 -0.00 0.07 0.15 -0.04 1.21 1.38 1ba4A9 ILE 32 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1ba4A9 ILE 32 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 1ba4A9 GLY 33 H -0.00 0.57 -0.16 -0.55 8.43 8.28 1ba4A9 GLY 33 HA2 -0.00 -0.06 0.36 -0.51 4.01 3.79 1ba4A9 GLY 33 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1ba4A9 LEU 34 H -0.00 0.63 -0.08 -0.55 8.37 8.37 1ba4A9 LEU 34 HA -0.00 0.03 0.44 -0.75 4.35 4.07 1ba4A9 LEU 34 HB2 0.00 0.12 0.20 -0.04 1.64 1.92 1ba4A9 LEU 34 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 1ba4A9 LEU 34 HG -0.00 0.08 0.09 -0.04 1.64 1.77 1ba4A9 LEU 34 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 1ba4A9 LEU 34 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1ba4A9 MET 35 H 0.00 0.58 -0.06 -0.55 8.47 8.44 1ba4A9 MET 35 HA 0.00 -0.05 0.36 -0.75 4.52 4.08 1ba4A9 MET 35 HB2 0.00 -0.00 0.12 -0.04 2.15 2.23 1ba4A9 MET 35 HB3 0.00 0.09 0.18 -0.04 2.03 2.25 1ba4A9 MET 35 HG2 0.00 -0.07 -0.01 -0.04 2.63 2.52 1ba4A9 MET 35 HG3 0.00 0.02 -0.14 -0.04 2.56 2.40 1ba4A9 MET 35 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1ba4A9 VAL 36 H 0.00 0.62 -0.14 -0.55 8.24 8.16 1ba4A9 VAL 36 HA 0.00 -0.06 0.41 -0.75 4.13 3.73 1ba4A9 VAL 36 HB -0.00 0.19 0.15 -0.04 2.12 2.42 1ba4A9 VAL 36 HG13 -0.00 -0.06 -0.13 -0.04 0.97 0.74 1ba4A9 VAL 36 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.90 1ba4A9 GLY 37 H -0.00 0.73 -0.06 -0.55 8.43 8.55 1ba4A9 GLY 37 HA2 0.00 0.10 0.28 -0.51 4.01 3.88 1ba4A9 GLY 37 HA3 -0.00 0.00 0.80 -0.51 4.01 4.30 1ba4A9 GLY 38 H -0.00 0.18 0.05 -0.55 8.43 8.11 1ba4A9 GLY 38 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 1ba4A9 GLY 38 HA3 -0.00 0.18 0.57 -0.51 4.01 4.25 1ba4A9 VAL 39 H -0.00 0.20 -0.93 -0.55 8.24 6.96 1ba4A9 VAL 39 HA -0.00 0.21 0.75 -0.75 4.13 4.33 1ba4A9 VAL 39 HB -0.00 0.02 0.04 -0.04 2.12 2.14 1ba4A9 VAL 39 HG13 -0.00 -0.01 0.08 -0.04 0.97 1.00 1ba4A9 VAL 39 HG23 -0.00 0.05 -0.15 -0.04 0.95 0.81 1ba4A9 VAL 40 H -0.00 0.04 -0.39 -0.55 8.24 7.34 1ba4A9 VAL 40 HA 0.00 0.17 0.31 -0.75 4.13 3.86 1ba4A9 VAL 40 HB -0.00 0.01 0.04 -0.04 2.12 2.13 1ba4A9 VAL 40 HG13 0.00 0.02 0.04 -0.04 0.97 0.99 1ba4A9 VAL 40 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94