============================================================================= 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 -6.292 23.914 -2.914 -99.200 -91.000 HIS 6 0.900 -7.316 15.119 -7.751 -99.200 -91.000 TYR 10 0.840 -6.033 9.930 -2.734 -99.200 -91.000 HIS 13 0.900 -7.210 9.817 -7.443 -99.200 -91.000 HIS 14 0.900 -10.254 2.957 -8.012 -99.200 -91.000 PHE 19 1.000 -2.775 -4.125 -0.769 -99.200 -91.000 PHE 20 1.000 1.903 0.575 -9.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba4A10 ASP 1 HA -0.04 -0.02 0.14 -0.75 4.63 3.95 1ba4A10 ASP 1 HB2 -0.05 -0.04 0.12 -0.04 2.71 2.70 1ba4A10 ASP 1 HB3 -0.03 0.00 0.05 -0.04 2.70 2.67 1ba4A10 ALA 2 H -0.10 0.19 0.10 -0.55 8.40 8.05 1ba4A10 ALA 2 HA -0.08 0.09 0.76 -0.75 4.34 4.37 1ba4A10 ALA 2 HB3 -0.11 0.01 -0.03 -0.04 1.41 1.25 1ba4A10 GLU 3 H -0.10 0.08 -0.08 -0.55 8.60 7.96 1ba4A10 GLU 3 HA -0.21 0.20 0.53 -0.75 4.29 4.06 1ba4A10 GLU 3 HB2 -0.05 0.12 0.00 -0.04 2.09 2.12 1ba4A10 GLU 3 HB3 0.01 -0.31 0.06 -0.04 1.99 1.71 1ba4A10 GLU 3 HG2 0.21 0.05 -0.02 -0.04 2.34 2.54 1ba4A10 GLU 3 HG3 0.07 0.09 0.00 -0.04 2.34 2.46 1ba4A10 PHE 4 H 0.12 -0.03 -0.08 -0.55 8.34 7.79 1ba4A10 PHE 4 HA 0.04 0.18 0.52 -0.75 4.62 4.61 1ba4A10 PHE 4 HB2 0.06 -0.06 -0.01 -0.04 3.15 3.10 1ba4A10 PHE 4 HB3 0.03 0.04 0.03 -0.04 3.06 3.12 1ba4A10 PHE 4 HD2 0.03 -0.09 -0.09 -0.04 7.28 7.09 1ba4A10 PHE 4 HE2 0.01 -0.03 -0.00 -0.04 7.38 7.32 1ba4A10 PHE 4 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1ba4A10 ARG 5 H 0.08 0.28 -0.11 -0.55 8.46 8.16 1ba4A10 ARG 5 HA 0.07 0.05 0.15 -0.75 4.34 3.85 1ba4A10 ARG 5 HB2 0.08 -0.01 -0.23 -0.04 1.90 1.70 1ba4A10 ARG 5 HB3 0.03 0.09 0.04 -0.04 1.80 1.91 1ba4A10 ARG 5 HG2 -0.04 0.01 0.01 -0.04 1.67 1.61 1ba4A10 ARG 5 HG3 -0.04 0.01 0.00 -0.04 1.67 1.59 1ba4A10 ARG 5 HD2 0.02 -0.00 0.04 -0.04 3.22 3.24 1ba4A10 ARG 5 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 1ba4A10 HIS 6 H 0.20 -0.13 -0.80 -0.55 8.41 7.14 1ba4A10 HIS 6 HA 0.27 0.27 0.77 -0.75 4.63 5.19 1ba4A10 HIS 6 HB2 0.16 0.25 -0.02 -0.04 3.26 3.61 1ba4A10 HIS 6 HB3 0.13 -0.16 0.09 -0.04 3.20 3.21 1ba4A10 HIS 6 HD2 0.40 0.00 -0.14 -0.04 6.97 7.19 1ba4A10 HIS 6 HE1 0.03 0.04 0.01 -0.04 7.75 7.78 1ba4A10 ASP 7 H -0.18 0.21 0.06 -0.55 8.40 7.94 1ba4A10 ASP 7 HA 0.06 0.15 0.42 -0.75 4.63 4.51 1ba4A10 ASP 7 HB2 -0.09 0.10 0.20 -0.04 2.71 2.88 1ba4A10 ASP 7 HB3 -0.22 0.04 0.09 -0.04 2.70 2.58 1ba4A10 SER 8 H 0.10 0.12 -1.21 -0.55 8.46 6.92 1ba4A10 SER 8 HA 0.01 0.25 0.40 -0.75 4.49 4.39 1ba4A10 SER 8 HB2 -0.04 0.16 0.20 -0.04 3.95 4.23 1ba4A10 SER 8 HB3 -0.04 0.20 -0.06 -0.04 3.93 4.00 1ba4A10 GLY 9 H 0.10 0.10 0.04 -0.55 8.43 8.11 1ba4A10 GLY 9 HA2 0.04 0.14 0.39 -0.51 4.01 4.07 1ba4A10 GLY 9 HA3 0.05 -0.06 0.34 -0.51 4.01 3.83 1ba4A10 TYR 10 H 0.20 0.16 0.06 -0.55 8.29 8.15 1ba4A10 TYR 10 HA -0.01 0.14 0.57 -0.75 4.56 4.51 1ba4A10 TYR 10 HB2 0.04 0.17 0.15 -0.04 3.06 3.38 1ba4A10 TYR 10 HB3 -0.01 -0.01 0.12 -0.04 2.98 3.04 1ba4A10 TYR 10 HD2 -0.10 0.01 0.13 -0.04 7.15 7.14 1ba4A10 TYR 10 HE2 -0.11 -0.06 0.03 -0.04 6.85 6.66 1ba4A10 GLU 11 H -0.12 0.09 0.17 -0.55 8.60 8.19 1ba4A10 GLU 11 HA 0.03 0.11 0.43 -0.75 4.29 4.11 1ba4A10 GLU 11 HB2 0.11 0.18 -0.28 -0.04 2.09 2.05 1ba4A10 GLU 11 HB3 0.07 -0.11 -0.06 -0.04 1.99 1.84 1ba4A10 GLU 11 HG2 0.03 0.03 0.09 -0.04 2.34 2.45 1ba4A10 GLU 11 HG3 0.03 0.03 -0.01 -0.04 2.34 2.36 1ba4A10 VAL 12 H -0.58 0.09 0.18 -0.55 8.24 7.38 1ba4A10 VAL 12 HA -0.21 0.25 0.71 -0.75 4.13 4.12 1ba4A10 VAL 12 HB -0.05 -0.24 0.27 -0.04 2.12 2.06 1ba4A10 VAL 12 HG13 0.04 0.03 -0.32 -0.04 0.97 0.68 1ba4A10 VAL 12 HG23 -0.06 0.03 -0.22 -0.04 0.95 0.66 1ba4A10 HIS 13 H -0.14 -0.10 0.27 -0.55 8.41 7.90 1ba4A10 HIS 13 HA -0.25 0.16 0.50 -0.75 4.63 4.29 1ba4A10 HIS 13 HB2 -0.10 -0.01 -0.02 -0.04 3.26 3.10 1ba4A10 HIS 13 HB3 -0.19 0.05 0.15 -0.04 3.20 3.17 1ba4A10 HIS 13 HD2 -0.02 -0.00 0.10 -0.04 6.97 7.00 1ba4A10 HIS 13 HE1 0.14 -0.03 -0.15 -0.04 7.75 7.66 1ba4A10 HIS 14 H -0.04 -0.16 0.22 -0.55 8.41 7.89 1ba4A10 HIS 14 HA 0.04 0.21 0.66 -0.75 4.63 4.77 1ba4A10 HIS 14 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 1ba4A10 HIS 14 HB3 0.01 -0.07 0.10 -0.04 3.20 3.20 1ba4A10 HIS 14 HD2 0.03 -0.06 -0.14 -0.04 6.97 6.75 1ba4A10 HIS 14 HE1 0.01 0.02 0.07 -0.04 7.75 7.81 1ba4A10 GLN 15 H 0.12 0.31 0.15 -0.55 8.47 8.50 1ba4A10 GLN 15 HA 0.14 0.08 0.39 -0.75 4.36 4.22 1ba4A10 GLN 15 HB2 0.09 0.06 0.15 -0.04 2.15 2.40 1ba4A10 GLN 15 HB3 0.05 0.06 0.03 -0.04 2.02 2.13 1ba4A10 GLN 15 HG2 0.31 -0.05 0.15 -0.04 2.40 2.77 1ba4A10 GLN 15 HG3 0.16 0.04 0.07 -0.04 2.39 2.62 1ba4A10 GLN 15 HE21 0.09 0.00 0.02 -0.04 6.97 7.04 1ba4A10 GLN 15 HE22 0.08 0.05 0.01 -0.04 7.69 7.79 1ba4A10 LYS 16 H 0.11 -0.01 -0.69 -0.55 8.42 7.28 1ba4A10 LYS 16 HA -0.00 0.15 0.46 -0.75 4.32 4.17 1ba4A10 LYS 16 HB2 -0.03 0.06 0.07 -0.04 1.87 1.93 1ba4A10 LYS 16 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 1ba4A10 LYS 16 HG2 -0.05 0.06 -0.02 -0.04 1.46 1.41 1ba4A10 LYS 16 HG3 0.00 0.02 -0.22 -0.04 1.46 1.21 1ba4A10 LYS 16 HD2 0.04 -0.06 0.08 -0.04 1.69 1.70 1ba4A10 LYS 16 HD3 -0.07 0.01 0.04 -0.04 1.68 1.62 1ba4A10 LYS 16 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1ba4A10 LYS 16 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1ba4A10 LEU 17 H 0.12 0.11 -0.04 -0.55 8.37 8.02 1ba4A10 LEU 17 HA 0.20 0.09 0.39 -0.75 4.35 4.27 1ba4A10 LEU 17 HB2 0.10 -0.01 0.17 -0.04 1.64 1.86 1ba4A10 LEU 17 HB3 0.14 0.11 0.10 -0.04 1.64 1.94 1ba4A10 LEU 17 HG 0.11 -0.11 0.15 -0.04 1.64 1.76 1ba4A10 LEU 17 HD13 0.09 -0.03 0.07 -0.04 0.93 1.02 1ba4A10 LEU 17 HD23 -0.07 0.02 0.00 -0.04 0.89 0.81 1ba4A10 VAL 18 H 0.17 0.15 -0.47 -0.55 8.24 7.55 1ba4A10 VAL 18 HA 0.11 0.06 0.35 -0.75 4.13 3.89 1ba4A10 VAL 18 HB 0.20 -0.02 0.17 -0.04 2.12 2.42 1ba4A10 VAL 18 HG13 0.12 0.01 -0.08 -0.04 0.97 0.98 1ba4A10 VAL 18 HG23 0.09 -0.01 -0.04 -0.04 0.95 0.96 1ba4A10 PHE 19 H 0.46 0.47 -0.06 -0.55 8.34 8.66 1ba4A10 PHE 19 HA 0.03 0.00 0.37 -0.75 4.62 4.27 1ba4A10 PHE 19 HB2 0.07 0.12 0.26 -0.04 3.15 3.56 1ba4A10 PHE 19 HB3 0.06 -0.01 0.01 -0.04 3.06 3.08 1ba4A10 PHE 19 HD2 0.04 0.07 0.09 -0.04 7.28 7.43 1ba4A10 PHE 19 HE2 0.02 -0.01 0.02 -0.04 7.38 7.37 1ba4A10 PHE 19 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 1ba4A10 PHE 20 H 0.36 0.51 -0.22 -0.55 8.34 8.43 1ba4A10 PHE 20 HA 0.07 -0.01 0.39 -0.75 4.62 4.32 1ba4A10 PHE 20 HB2 0.05 -0.03 0.08 -0.04 3.15 3.21 1ba4A10 PHE 20 HB3 0.06 0.06 0.20 -0.04 3.06 3.34 1ba4A10 PHE 20 HD2 0.03 0.06 0.06 -0.04 7.28 7.39 1ba4A10 PHE 20 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1ba4A10 PHE 20 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1ba4A10 ALA 21 H 0.09 0.68 -0.06 -0.55 8.40 8.56 1ba4A10 ALA 21 HA -0.56 -0.04 0.38 -0.75 4.34 3.37 1ba4A10 ALA 21 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1ba4A10 GLU 22 H -0.09 0.58 -0.18 -0.55 8.60 8.37 1ba4A10 GLU 22 HA -0.10 0.00 0.42 -0.75 4.29 3.86 1ba4A10 GLU 22 HB2 -0.15 0.17 0.20 -0.04 2.09 2.27 1ba4A10 GLU 22 HB3 -0.12 -0.03 -0.00 -0.04 1.99 1.79 1ba4A10 GLU 22 HG2 -0.16 -0.02 0.01 -0.04 2.34 2.13 1ba4A10 GLU 22 HG3 -0.10 -0.02 0.03 -0.04 2.34 2.21 1ba4A10 ASP 23 H -0.09 0.55 -0.04 -0.55 8.40 8.27 1ba4A10 ASP 23 HA -0.05 -0.02 0.40 -0.75 4.63 4.20 1ba4A10 ASP 23 HB2 0.01 0.03 0.17 -0.04 2.71 2.87 1ba4A10 ASP 23 HB3 -0.08 0.13 0.22 -0.04 2.70 2.93 1ba4A10 VAL 24 H -0.26 0.63 -0.11 -0.55 8.24 7.94 1ba4A10 VAL 24 HA -0.12 -0.08 0.40 -0.75 4.13 3.58 1ba4A10 VAL 24 HB -0.39 0.21 0.21 -0.04 2.12 2.11 1ba4A10 VAL 24 HG13 -0.16 -0.02 -0.06 -0.04 0.97 0.70 1ba4A10 VAL 24 HG23 -0.84 -0.04 -0.03 -0.04 0.95 0.00 1ba4A10 GLY 25 H -0.15 0.72 -0.04 -0.55 8.43 8.41 1ba4A10 GLY 25 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.75 1ba4A10 GLY 25 HA3 -0.07 0.06 0.34 -0.51 4.01 3.82 1ba4A10 SER 26 H -0.07 0.58 -0.17 -0.55 8.46 8.26 1ba4A10 SER 26 HA -0.04 0.01 0.45 -0.75 4.49 4.16 1ba4A10 SER 26 HB2 -0.04 0.09 0.23 -0.04 3.95 4.18 1ba4A10 SER 26 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 1ba4A10 ASN 27 H -0.04 0.67 0.12 -0.55 8.53 8.74 1ba4A10 ASN 27 HA -0.02 0.00 0.45 -0.75 4.76 4.44 1ba4A10 ASN 27 HB2 -0.03 0.05 0.22 -0.04 2.88 3.07 1ba4A10 ASN 27 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.75 1ba4A10 ASN 27 HD21 -0.03 0.09 -0.10 -0.04 7.03 6.95 1ba4A10 ASN 27 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 1ba4A10 LYS 28 H -0.04 0.39 0.16 -0.55 8.42 8.38 1ba4A10 LYS 28 HA -0.01 -0.04 0.39 -0.75 4.32 3.89 1ba4A10 LYS 28 HB2 -0.04 0.10 0.14 -0.04 1.87 2.03 1ba4A10 LYS 28 HB3 -0.03 0.03 -0.08 -0.04 1.79 1.67 1ba4A10 LYS 28 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1ba4A10 LYS 28 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1ba4A10 LYS 28 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1ba4A10 LYS 28 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1ba4A10 LYS 28 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1ba4A10 LYS 28 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1ba4A10 GLY 29 H -0.03 0.33 -0.65 -0.55 8.43 7.53 1ba4A10 GLY 29 HA2 -0.02 -0.07 0.40 -0.51 4.01 3.82 1ba4A10 GLY 29 HA3 -0.02 0.22 0.39 -0.51 4.01 4.09 1ba4A10 ALA 30 H -0.02 0.69 0.11 -0.55 8.40 8.63 1ba4A10 ALA 30 HA -0.01 -0.03 0.44 -0.75 4.34 3.98 1ba4A10 ALA 30 HB3 -0.01 0.01 0.16 -0.04 1.41 1.52 1ba4A10 ILE 31 H -0.01 0.65 -0.13 -0.55 8.25 8.21 1ba4A10 ILE 31 HA -0.00 -0.03 0.38 -0.75 4.18 3.77 1ba4A10 ILE 31 HB -0.01 0.12 0.19 -0.04 1.89 2.15 1ba4A10 ILE 31 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.42 1ba4A10 ILE 31 HG13 -0.01 0.09 0.01 -0.04 1.21 1.26 1ba4A10 ILE 31 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1ba4A10 ILE 31 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.68 1ba4A10 ILE 32 H -0.01 0.74 -0.04 -0.55 8.25 8.39 1ba4A10 ILE 32 HA -0.00 -0.04 0.42 -0.75 4.18 3.81 1ba4A10 ILE 32 HB -0.01 0.17 0.21 -0.04 1.89 2.22 1ba4A10 ILE 32 HG12 -0.01 -0.08 0.05 -0.04 1.49 1.42 1ba4A10 ILE 32 HG13 -0.01 0.07 0.15 -0.04 1.21 1.39 1ba4A10 ILE 32 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.81 1ba4A10 ILE 32 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.73 1ba4A10 GLY 33 H -0.01 0.58 -0.15 -0.55 8.43 8.31 1ba4A10 GLY 33 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.85 1ba4A10 GLY 33 HA3 -0.01 0.05 0.35 -0.51 4.01 3.89 1ba4A10 LEU 34 H -0.01 0.69 -0.08 -0.55 8.37 8.43 1ba4A10 LEU 34 HA -0.00 -0.12 0.42 -0.75 4.35 3.90 1ba4A10 LEU 34 HB2 -0.00 0.16 0.19 -0.04 1.64 1.95 1ba4A10 LEU 34 HB3 -0.00 -0.08 0.02 -0.04 1.64 1.54 1ba4A10 LEU 34 HG -0.00 0.11 0.09 -0.04 1.64 1.80 1ba4A10 LEU 34 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1ba4A10 LEU 34 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 1ba4A10 MET 35 H -0.00 0.64 -0.05 -0.55 8.47 8.51 1ba4A10 MET 35 HA -0.00 -0.03 0.38 -0.75 4.52 4.12 1ba4A10 MET 35 HB2 -0.00 0.13 0.21 -0.04 2.15 2.45 1ba4A10 MET 35 HB3 -0.00 -0.04 0.01 -0.04 2.03 1.96 1ba4A10 MET 35 HG2 -0.00 -0.05 0.03 -0.04 2.63 2.57 1ba4A10 MET 35 HG3 -0.00 0.06 0.08 -0.04 2.56 2.66 1ba4A10 MET 35 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 1ba4A10 VAL 36 H -0.00 0.65 -0.10 -0.55 8.24 8.24 1ba4A10 VAL 36 HA -0.00 -0.02 0.36 -0.75 4.13 3.71 1ba4A10 VAL 36 HB -0.00 0.15 0.20 -0.04 2.12 2.43 1ba4A10 VAL 36 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 1ba4A10 VAL 36 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.90 1ba4A10 GLY 37 H -0.00 0.55 -0.11 -0.55 8.43 8.32 1ba4A10 GLY 37 HA2 -0.00 0.01 0.40 -0.51 4.01 3.90 1ba4A10 GLY 37 HA3 -0.00 -0.08 0.33 -0.51 4.01 3.75 1ba4A10 GLY 38 H -0.00 0.59 -0.07 -0.55 8.43 8.40 1ba4A10 GLY 38 HA2 -0.00 0.06 0.38 -0.51 4.01 3.94 1ba4A10 GLY 38 HA3 -0.00 0.15 0.56 -0.51 4.01 4.21 1ba4A10 VAL 39 H -0.00 0.25 -1.01 -0.55 8.24 6.93 1ba4A10 VAL 39 HA -0.00 0.18 0.72 -0.75 4.13 4.27 1ba4A10 VAL 39 HB -0.00 0.01 0.03 -0.04 2.12 2.11 1ba4A10 VAL 39 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 1ba4A10 VAL 39 HG23 -0.00 0.06 -0.13 -0.04 0.95 0.84 1ba4A10 VAL 40 H -0.00 0.10 -0.33 -0.55 8.24 7.46 1ba4A10 VAL 40 HA -0.00 0.21 0.55 -0.75 4.13 4.14 1ba4A10 VAL 40 HB -0.00 0.06 0.08 -0.04 2.12 2.21 1ba4A10 VAL 40 HG13 -0.00 0.00 0.01 -0.04 0.97 0.94 1ba4A10 VAL 40 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.69