============================================================================= 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 2.556 -9.957 -7.945 -99.200 -91.000 HIS 6 0.900 -3.624 -6.290 -2.739 -99.200 -91.000 TYR 10 0.840 -15.099 1.737 -6.428 -99.200 -91.000 HIS 13 0.900 -6.162 3.643 -0.781 -99.200 -91.000 HIS 14 0.900 -12.542 -0.709 1.958 -99.200 -91.000 PHE 19 1.000 -0.430 -4.455 1.847 -99.200 -91.000 PHE 20 1.000 -0.003 6.003 3.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A7 ASP 1 HA 0.04 -0.08 0.19 -0.75 4.63 4.02 1ba6A7 ASP 1 HB2 0.04 0.02 0.03 -0.04 2.71 2.76 1ba6A7 ASP 1 HB3 0.04 0.03 0.06 -0.04 2.70 2.78 1ba6A7 ALA 2 H 0.06 0.11 -0.00 -0.55 8.40 8.02 1ba6A7 ALA 2 HA 0.05 0.19 0.61 -0.75 4.34 4.44 1ba6A7 ALA 2 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1ba6A7 GLU 3 H 0.07 0.48 -0.33 -0.55 8.60 8.28 1ba6A7 GLU 3 HA 0.05 0.06 0.25 -0.75 4.29 3.90 1ba6A7 GLU 3 HB2 0.06 -0.02 -0.08 -0.04 2.09 2.01 1ba6A7 GLU 3 HB3 0.12 0.12 -0.02 -0.04 1.99 2.16 1ba6A7 GLU 3 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 1ba6A7 GLU 3 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1ba6A7 PHE 4 H 0.18 -0.02 -0.50 -0.55 8.34 7.44 1ba6A7 PHE 4 HA 0.03 0.18 0.66 -0.75 4.62 4.73 1ba6A7 PHE 4 HB2 0.01 0.05 -0.19 -0.04 3.15 2.97 1ba6A7 PHE 4 HB3 0.01 -0.11 0.06 -0.04 3.06 2.98 1ba6A7 PHE 4 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 1ba6A7 PHE 4 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.32 1ba6A7 PHE 4 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 1ba6A7 ARG 5 H 0.35 0.10 0.06 -0.55 8.46 8.42 1ba6A7 ARG 5 HA 0.06 -0.03 0.38 -0.75 4.34 4.00 1ba6A7 ARG 5 HB2 0.09 -0.03 -0.06 -0.04 1.90 1.86 1ba6A7 ARG 5 HB3 0.06 0.20 0.02 -0.04 1.80 2.05 1ba6A7 ARG 5 HG2 -0.00 -0.08 -0.00 -0.04 1.67 1.55 1ba6A7 ARG 5 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.63 1ba6A7 ARG 5 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 1ba6A7 ARG 5 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 1ba6A7 HIS 6 H 0.04 0.07 0.00 -0.55 8.41 7.98 1ba6A7 HIS 6 HA 0.00 0.24 0.49 -0.75 4.63 4.60 1ba6A7 HIS 6 HB2 0.02 0.04 0.11 -0.04 3.26 3.39 1ba6A7 HIS 6 HB3 -0.04 0.00 0.00 -0.04 3.20 3.12 1ba6A7 HIS 6 HD2 -0.04 -0.04 0.03 -0.04 6.97 6.87 1ba6A7 HIS 6 HE1 0.25 -0.06 -0.07 -0.04 7.75 7.83 1ba6A7 ASP 7 H -0.06 0.23 -0.89 -0.55 8.40 7.13 1ba6A7 ASP 7 HA -0.10 -0.04 0.34 -0.75 4.63 4.07 1ba6A7 ASP 7 HB2 -0.04 -0.06 0.03 -0.04 2.71 2.60 1ba6A7 ASP 7 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 1ba6A7 SER 8 H 0.03 0.20 0.21 -0.55 8.46 8.35 1ba6A7 SER 8 HA 0.05 0.00 0.47 -0.75 4.49 4.26 1ba6A7 SER 8 HB2 0.03 -0.07 0.00 -0.04 3.95 3.88 1ba6A7 SER 8 HB3 0.05 0.14 0.01 -0.04 3.93 4.09 1ba6A7 GLY 9 H 0.08 0.08 0.11 -0.55 8.43 8.14 1ba6A7 GLY 9 HA2 0.14 -0.04 0.39 -0.51 4.01 3.99 1ba6A7 GLY 9 HA3 0.15 0.18 0.53 -0.51 4.01 4.36 1ba6A7 TYR 10 H 0.33 -0.09 0.19 -0.55 8.29 8.17 1ba6A7 TYR 10 HA 0.03 0.20 0.68 -0.75 4.56 4.71 1ba6A7 TYR 10 HB2 0.03 0.02 -0.24 -0.04 3.06 2.82 1ba6A7 TYR 10 HB3 0.02 -0.06 0.02 -0.04 2.98 2.93 1ba6A7 TYR 10 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 1ba6A7 TYR 10 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 1ba6A7 GLU 11 H 0.17 -0.13 0.20 -0.55 8.60 8.30 1ba6A7 GLU 11 HA -0.04 0.03 0.47 -0.75 4.29 3.99 1ba6A7 GLU 11 HB2 -0.05 -0.02 0.17 -0.04 2.09 2.15 1ba6A7 GLU 11 HB3 -0.06 0.04 0.07 -0.04 1.99 1.99 1ba6A7 GLU 11 HG2 0.15 -0.09 0.16 -0.04 2.34 2.52 1ba6A7 GLU 11 HG3 0.08 0.06 0.07 -0.04 2.34 2.51 1ba6A7 VAL 12 H -0.15 0.08 0.22 -0.55 8.24 7.84 1ba6A7 VAL 12 HA -0.15 0.06 0.34 -0.75 4.13 3.64 1ba6A7 VAL 12 HB -0.12 0.02 -0.01 -0.04 2.12 1.96 1ba6A7 VAL 12 HG13 -0.23 -0.05 -0.16 -0.04 0.97 0.49 1ba6A7 VAL 12 HG23 -0.05 0.03 0.07 -0.04 0.95 0.96 1ba6A7 HIS 13 H -0.03 0.12 0.09 -0.55 8.41 8.05 1ba6A7 HIS 13 HA -0.04 0.29 0.79 -0.75 4.63 4.92 1ba6A7 HIS 13 HB2 -0.08 0.03 0.01 -0.04 3.26 3.18 1ba6A7 HIS 13 HB3 -0.07 -0.03 0.18 -0.04 3.20 3.23 1ba6A7 HIS 13 HD2 0.05 -0.09 0.03 -0.04 6.97 6.92 1ba6A7 HIS 13 HE1 0.04 0.05 -0.01 -0.04 7.75 7.78 1ba6A7 HIS 14 H -0.08 0.41 -0.30 -0.55 8.41 7.89 1ba6A7 HIS 14 HA 0.01 0.05 0.44 -0.75 4.63 4.37 1ba6A7 HIS 14 HB2 0.01 0.02 0.14 -0.04 3.26 3.40 1ba6A7 HIS 14 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 1ba6A7 HIS 14 HD2 0.02 -0.04 0.03 -0.04 6.97 6.94 1ba6A7 HIS 14 HE1 0.04 -0.16 -0.08 -0.04 7.75 7.52 1ba6A7 GLN 15 H 0.12 0.41 -0.02 -0.55 8.47 8.43 1ba6A7 GLN 15 HA 0.03 0.12 0.47 -0.75 4.36 4.23 1ba6A7 GLN 15 HB2 0.13 0.26 -0.10 -0.04 2.15 2.39 1ba6A7 GLN 15 HB3 0.24 -0.14 -0.07 -0.04 2.02 2.01 1ba6A7 GLN 15 HG2 0.33 -0.08 -0.21 -0.04 2.40 2.40 1ba6A7 GLN 15 HG3 0.19 0.04 0.03 -0.04 2.39 2.60 1ba6A7 GLN 15 HE21 0.14 -0.03 0.05 -0.04 6.97 7.09 1ba6A7 GLN 15 HE22 0.08 -0.19 0.17 -0.04 7.69 7.71 1ba6A7 LYS 16 H 0.22 0.25 0.07 -0.55 8.42 8.41 1ba6A7 LYS 16 HA 0.37 0.04 0.39 -0.75 4.32 4.37 1ba6A7 LYS 16 HB2 -0.47 0.06 0.07 -0.04 1.87 1.49 1ba6A7 LYS 16 HB3 0.10 0.01 0.07 -0.04 1.79 1.93 1ba6A7 LYS 16 HG2 0.33 0.01 0.08 -0.04 1.46 1.84 1ba6A7 LYS 16 HG3 0.39 0.07 0.03 -0.04 1.46 1.91 1ba6A7 LYS 16 HD2 0.36 -0.02 0.04 -0.04 1.69 2.03 1ba6A7 LYS 16 HD3 0.50 -0.02 -0.02 -0.04 1.68 2.09 1ba6A7 LYS 16 HE2 0.14 -0.02 -0.03 -0.04 2.99 3.04 1ba6A7 LYS 16 HE3 0.11 0.05 -0.02 -0.04 2.99 3.08 1ba6A7 LEU 17 H -0.08 0.13 -0.36 -0.55 8.37 7.51 1ba6A7 LEU 17 HA -0.13 0.05 0.34 -0.75 4.35 3.85 1ba6A7 LEU 17 HB2 -0.10 0.12 0.14 -0.04 1.64 1.77 1ba6A7 LEU 17 HB3 -0.06 0.01 0.00 -0.04 1.64 1.55 1ba6A7 LEU 17 HG -0.13 0.00 0.08 -0.04 1.64 1.55 1ba6A7 LEU 17 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.78 1ba6A7 LEU 17 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 1ba6A7 VAL 18 H -0.18 0.41 -0.37 -0.55 8.24 7.54 1ba6A7 VAL 18 HA -0.12 0.09 0.48 -0.75 4.13 3.82 1ba6A7 VAL 18 HB -0.38 0.00 0.06 -0.04 2.12 1.75 1ba6A7 VAL 18 HG13 -0.19 0.03 0.04 -0.04 0.97 0.82 1ba6A7 VAL 18 HG23 -1.27 0.02 0.10 -0.04 0.95 -0.23 1ba6A7 PHE 19 H -0.60 0.21 0.06 -0.55 8.34 7.46 1ba6A7 PHE 19 HA 0.02 -0.09 0.44 -0.75 4.62 4.22 1ba6A7 PHE 19 HB2 0.06 0.11 0.13 -0.04 3.15 3.40 1ba6A7 PHE 19 HB3 0.03 0.00 0.06 -0.04 3.06 3.10 1ba6A7 PHE 19 HD2 0.03 -0.03 0.05 -0.04 7.28 7.29 1ba6A7 PHE 19 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.28 1ba6A7 PHE 19 HZ -0.18 0.04 -0.01 -0.04 7.32 7.13 1ba6A7 PHE 20 H 0.23 0.58 -0.26 -0.55 8.34 8.34 1ba6A7 PHE 20 HA 0.03 0.00 0.27 -0.75 4.62 4.18 1ba6A7 PHE 20 HB2 -0.05 -0.04 -0.04 -0.04 3.15 2.98 1ba6A7 PHE 20 HB3 -0.04 0.23 0.01 -0.04 3.06 3.23 1ba6A7 PHE 20 HD2 -0.03 -0.01 -0.10 -0.04 7.28 7.10 1ba6A7 PHE 20 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 1ba6A7 PHE 20 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1ba6A7 ALA 21 H 0.12 0.23 -0.62 -0.55 8.40 7.58 1ba6A7 ALA 21 HA -0.03 0.18 0.90 -0.75 4.34 4.63 1ba6A7 ALA 21 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1ba6A7 GLU 22 H 0.04 0.52 0.25 -0.55 8.60 8.85 1ba6A7 GLU 22 HA 0.02 0.06 0.43 -0.75 4.29 4.05 1ba6A7 GLU 22 HB2 0.03 -0.05 0.02 -0.04 2.09 2.05 1ba6A7 GLU 22 HB3 0.04 -0.00 0.00 -0.04 1.99 1.98 1ba6A7 GLU 22 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 1ba6A7 GLU 22 HG3 -0.00 -0.02 0.14 -0.04 2.34 2.42 1ba6A7 ASP 23 H 0.13 0.26 0.10 -0.55 8.40 8.34 1ba6A7 ASP 23 HA 0.08 0.02 0.44 -0.75 4.63 4.42 1ba6A7 ASP 23 HB2 0.23 -0.13 0.19 -0.04 2.71 2.97 1ba6A7 ASP 23 HB3 0.06 0.07 -0.09 -0.04 2.70 2.70 1ba6A7 VAL 24 H 0.00 0.29 -0.43 -0.55 8.24 7.55 1ba6A7 VAL 24 HA -0.03 -0.10 0.27 -0.75 4.13 3.53 1ba6A7 VAL 24 HB -0.06 -0.04 -0.11 -0.04 2.12 1.86 1ba6A7 VAL 24 HG13 -0.13 -0.02 -0.06 -0.04 0.97 0.72 1ba6A7 VAL 24 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.85 1ba6A7 GLY 25 H -0.00 0.39 -0.26 -0.55 8.43 8.01 1ba6A7 GLY 25 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 1ba6A7 GLY 25 HA3 0.01 0.00 0.30 -0.51 4.01 3.81 1ba6A7 SER 26 H 0.02 0.44 -0.07 -0.55 8.46 8.30 1ba6A7 SER 26 HA 0.01 -0.04 0.39 -0.75 4.49 4.10 1ba6A7 SER 26 HB2 0.02 0.02 0.18 -0.04 3.95 4.13 1ba6A7 SER 26 HB3 0.02 -0.08 0.04 -0.04 3.93 3.88 1ba6A7 ASN 27 H 0.01 0.56 -0.11 -0.55 8.53 8.44 1ba6A7 ASN 27 HA -0.00 -0.02 0.40 -0.75 4.76 4.39 1ba6A7 ASN 27 HB2 -0.01 0.11 0.13 -0.04 2.88 3.07 1ba6A7 ASN 27 HB3 -0.01 -0.24 0.15 -0.04 2.79 2.66 1ba6A7 ASN 27 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 1ba6A7 ASN 27 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.65 1ba6A7 LYS 28 H -0.00 0.07 0.11 -0.55 8.42 8.05 1ba6A7 LYS 28 HA -0.00 0.27 0.81 -0.75 4.32 4.64 1ba6A7 LYS 28 HB2 -0.00 -0.01 0.22 -0.04 1.87 2.04 1ba6A7 LYS 28 HB3 -0.00 0.13 0.02 -0.04 1.79 1.90 1ba6A7 LYS 28 HG2 -0.00 -0.02 0.08 -0.04 1.46 1.47 1ba6A7 LYS 28 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 1ba6A7 LYS 28 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.71 1ba6A7 LYS 28 HD3 -0.00 0.04 0.04 -0.04 1.68 1.72 1ba6A7 LYS 28 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1ba6A7 LYS 28 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1ba6A7 GLY 29 H -0.01 0.08 -0.14 -0.55 8.43 7.82 1ba6A7 GLY 29 HA2 -0.01 0.11 0.46 -0.51 4.01 4.06 1ba6A7 GLY 29 HA3 -0.01 0.11 0.31 -0.51 4.01 3.92 1ba6A7 ALA 30 H -0.01 0.08 0.09 -0.55 8.40 8.00 1ba6A7 ALA 30 HA -0.03 0.10 0.26 -0.75 4.34 3.91 1ba6A7 ALA 30 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 1ba6A7 ILE 31 H -0.02 -0.02 -0.50 -0.55 8.25 7.15 1ba6A7 ILE 31 HA -0.04 0.12 0.32 -0.75 4.18 3.83 1ba6A7 ILE 31 HB -0.01 -0.14 0.03 -0.04 1.89 1.72 1ba6A7 ILE 31 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 1ba6A7 ILE 31 HG13 -0.02 -0.02 -0.18 -0.04 1.21 0.95 1ba6A7 ILE 31 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1ba6A7 ILE 31 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1ba6A7 ILE 32 H -0.02 0.07 -0.08 -0.55 8.25 7.67 1ba6A7 ILE 32 HA -0.01 0.05 0.38 -0.75 4.18 3.85 1ba6A7 ILE 32 HB -0.01 -0.02 0.08 -0.04 1.89 1.91 1ba6A7 ILE 32 HG12 -0.01 0.02 -0.17 -0.04 1.49 1.29 1ba6A7 ILE 32 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.20 1ba6A7 ILE 32 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.92 1ba6A7 ILE 32 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.83 1ba6A7 GLY 33 H -0.02 0.49 -0.29 -0.55 8.43 8.07 1ba6A7 GLY 33 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 1ba6A7 GLY 33 HA3 -0.02 -0.04 0.24 -0.51 4.01 3.68 1ba6A7 LEU 34 H -0.03 0.34 -1.00 -0.55 8.37 7.14 1ba6A7 LEU 34 HA -0.03 0.05 0.39 -0.75 4.35 4.00 1ba6A7 LEU 34 HB2 -0.06 0.04 -0.28 -0.04 1.64 1.30 1ba6A7 LEU 34 HB3 -0.08 0.03 0.08 -0.04 1.64 1.63 1ba6A7 LEU 34 HG -0.13 -0.05 -0.00 -0.04 1.64 1.42 1ba6A7 LEU 34 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.75 1ba6A7 LEU 34 HD23 -0.03 -0.00 0.06 -0.04 0.89 0.88 1ba6A7 VAL 36 H -0.00 0.05 0.14 -0.55 8.24 7.88 1ba6A7 VAL 36 HA 0.01 0.09 0.32 -0.75 4.13 3.80 1ba6A7 VAL 36 HB 0.01 0.06 0.13 -0.04 2.12 2.27 1ba6A7 VAL 36 HG13 0.01 -0.05 0.05 -0.04 0.97 0.95 1ba6A7 VAL 36 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 1ba6A7 GLY 37 H 0.01 -0.27 0.26 -0.55 8.43 7.88 1ba6A7 GLY 37 HA2 0.04 0.11 0.36 -0.51 4.01 4.01 1ba6A7 GLY 37 HA3 0.03 0.11 0.39 -0.51 4.01 4.04 1ba6A7 GLY 38 H 0.01 -0.23 0.22 -0.55 8.43 7.89 1ba6A7 GLY 38 HA2 0.01 0.18 0.43 -0.51 4.01 4.12 1ba6A7 GLY 38 HA3 0.01 0.11 0.36 -0.51 4.01 3.98 1ba6A7 VAL 39 H 0.01 -0.04 0.19 -0.55 8.24 7.85 1ba6A7 VAL 39 HA 0.00 -0.02 0.34 -0.75 4.13 3.70 1ba6A7 VAL 39 HB 0.00 -0.00 0.04 -0.04 2.12 2.11 1ba6A7 VAL 39 HG13 0.00 0.03 -0.18 -0.04 0.97 0.78 1ba6A7 VAL 39 HG23 0.00 0.02 0.09 -0.04 0.95 1.02 1ba6A7 VAL 40 H 0.01 -0.15 -0.38 -0.55 8.24 7.17 1ba6A7 VAL 40 HA 0.00 0.17 0.13 -0.75 4.13 3.68 1ba6A7 VAL 40 HB 0.01 -0.06 -0.03 -0.04 2.12 2.00 1ba6A7 VAL 40 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 1ba6A7 VAL 40 HG23 0.01 0.02 0.01 -0.04 0.95 0.94