============================================================================= 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 -18.458 0.498 14.851 -99.200 -91.000 HIS 6 0.900 -14.928 5.960 13.567 -99.200 -91.000 TYR 10 0.840 -12.969 11.107 2.613 -99.200 -91.000 HIS 13 0.900 -10.099 0.410 -2.809 -99.200 -91.000 HIS 14 0.900 -12.044 0.874 5.144 -99.200 -91.000 PHE 19 1.000 -0.828 -4.399 1.728 -99.200 -91.000 PHE 20 1.000 -0.325 4.004 0.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A8 ASP 1 HA 0.09 -0.04 0.14 -0.75 4.63 4.06 1ba6A8 ASP 1 HB2 0.08 -0.00 -0.03 -0.04 2.71 2.71 1ba6A8 ASP 1 HB3 0.06 0.01 -0.14 -0.04 2.70 2.58 1ba6A8 ALA 2 H 0.06 0.08 0.04 -0.55 8.40 8.03 1ba6A8 ALA 2 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 1ba6A8 ALA 2 HB3 0.04 0.04 -0.02 -0.04 1.41 1.43 1ba6A8 GLU 3 H 0.06 0.06 0.04 -0.55 8.60 8.21 1ba6A8 GLU 3 HA 0.04 -0.01 0.28 -0.75 4.29 3.84 1ba6A8 GLU 3 HB2 0.06 -0.08 -0.08 -0.04 2.09 1.95 1ba6A8 GLU 3 HB3 0.13 0.19 -0.02 -0.04 1.99 2.25 1ba6A8 GLU 3 HG2 0.02 0.00 0.14 -0.04 2.34 2.47 1ba6A8 GLU 3 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 1ba6A8 PHE 4 H 0.14 0.03 -0.78 -0.55 8.34 7.17 1ba6A8 PHE 4 HA 0.03 0.04 0.46 -0.75 4.62 4.39 1ba6A8 PHE 4 HB2 0.02 0.27 -0.25 -0.04 3.15 3.15 1ba6A8 PHE 4 HB3 0.05 -0.17 0.06 -0.04 3.06 2.96 1ba6A8 PHE 4 HD2 0.05 -0.04 0.02 -0.04 7.28 7.27 1ba6A8 PHE 4 HE2 0.05 -0.02 0.02 -0.04 7.38 7.39 1ba6A8 PHE 4 HZ 0.03 -0.03 0.02 -0.04 7.32 7.30 1ba6A8 ARG 5 H 0.46 0.10 0.07 -0.55 8.46 8.54 1ba6A8 ARG 5 HA 0.11 0.33 0.54 -0.75 4.34 4.57 1ba6A8 ARG 5 HB2 0.04 0.02 -0.24 -0.04 1.90 1.68 1ba6A8 ARG 5 HB3 0.02 -0.02 0.07 -0.04 1.80 1.84 1ba6A8 ARG 5 HG2 -0.03 -0.03 0.17 -0.04 1.67 1.74 1ba6A8 ARG 5 HG3 0.19 0.03 0.09 -0.04 1.67 1.94 1ba6A8 ARG 5 HD2 0.22 -0.04 0.06 -0.04 3.22 3.43 1ba6A8 ARG 5 HD3 0.06 -0.01 0.03 -0.04 3.22 3.26 1ba6A8 HIS 6 H 0.29 0.25 -0.00 -0.55 8.41 8.40 1ba6A8 HIS 6 HA 0.03 0.17 0.54 -0.75 4.63 4.62 1ba6A8 HIS 6 HB2 0.00 -0.04 0.11 -0.04 3.26 3.29 1ba6A8 HIS 6 HB3 -0.07 0.02 0.17 -0.04 3.20 3.28 1ba6A8 HIS 6 HD2 -0.04 -0.02 0.00 -0.04 6.97 6.87 1ba6A8 HIS 6 HE1 -0.03 -0.05 -0.12 -0.04 7.75 7.50 1ba6A8 ASP 7 H -0.17 0.42 -0.64 -0.55 8.40 7.46 1ba6A8 ASP 7 HA -0.03 0.00 0.40 -0.75 4.63 4.25 1ba6A8 ASP 7 HB2 -0.54 0.04 0.01 -0.04 2.71 2.18 1ba6A8 ASP 7 HB3 -0.52 0.04 0.16 -0.04 2.70 2.34 1ba6A8 SER 8 H 0.05 0.28 0.25 -0.55 8.46 8.50 1ba6A8 SER 8 HA 0.05 0.02 0.30 -0.75 4.49 4.11 1ba6A8 SER 8 HB2 -0.00 -0.03 -0.25 -0.04 3.95 3.63 1ba6A8 SER 8 HB3 -0.01 0.11 -0.11 -0.04 3.93 3.89 1ba6A8 GLY 9 H 0.04 0.10 0.12 -0.55 8.43 8.14 1ba6A8 GLY 9 HA2 0.01 0.10 0.44 -0.51 4.01 4.06 1ba6A8 GLY 9 HA3 0.05 -0.01 0.31 -0.51 4.01 3.85 1ba6A8 TYR 10 H 0.08 0.10 -0.13 -0.55 8.29 7.78 1ba6A8 TYR 10 HA -0.04 0.09 0.52 -0.75 4.56 4.38 1ba6A8 TYR 10 HB2 -0.02 0.10 -0.17 -0.04 3.06 2.94 1ba6A8 TYR 10 HB3 -0.02 -0.04 0.04 -0.04 2.98 2.92 1ba6A8 TYR 10 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 1ba6A8 TYR 10 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1ba6A8 GLU 11 H -0.47 0.17 -0.08 -0.55 8.60 7.67 1ba6A8 GLU 11 HA -0.15 0.02 0.47 -0.75 4.29 3.88 1ba6A8 GLU 11 HB2 -0.07 0.09 -0.48 -0.04 2.09 1.58 1ba6A8 GLU 11 HB3 -0.10 -0.01 0.10 -0.04 1.99 1.93 1ba6A8 GLU 11 HG2 -0.01 0.03 0.12 -0.04 2.34 2.44 1ba6A8 GLU 11 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.19 1ba6A8 VAL 12 H -0.36 0.12 0.07 -0.55 8.24 7.52 1ba6A8 VAL 12 HA -0.06 0.09 0.53 -0.75 4.13 3.93 1ba6A8 VAL 12 HB -0.17 0.03 0.11 -0.04 2.12 2.05 1ba6A8 VAL 12 HG13 0.00 0.01 0.01 -0.04 0.97 0.96 1ba6A8 VAL 12 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.92 1ba6A8 HIS 13 H 0.12 0.15 0.19 -0.55 8.41 8.32 1ba6A8 HIS 13 HA -0.02 0.07 0.31 -0.75 4.63 4.23 1ba6A8 HIS 13 HB2 0.01 -0.01 0.01 -0.04 3.26 3.23 1ba6A8 HIS 13 HB3 0.02 0.10 -0.14 -0.04 3.20 3.13 1ba6A8 HIS 13 HD2 -0.04 0.05 -0.02 -0.04 6.97 6.91 1ba6A8 HIS 13 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 1ba6A8 HIS 14 H 0.26 0.13 -0.43 -0.55 8.41 7.82 1ba6A8 HIS 14 HA -0.04 -0.08 0.33 -0.75 4.63 4.09 1ba6A8 HIS 14 HB2 -0.02 -0.06 -0.01 -0.04 3.26 3.12 1ba6A8 HIS 14 HB3 -0.04 0.26 0.04 -0.04 3.20 3.42 1ba6A8 HIS 14 HD2 -0.01 -0.07 0.13 -0.04 6.97 6.97 1ba6A8 HIS 14 HE1 0.02 0.05 0.06 -0.04 7.75 7.83 1ba6A8 GLN 15 H -0.03 -0.03 0.23 -0.55 8.47 8.08 1ba6A8 GLN 15 HA -0.08 0.13 0.51 -0.75 4.36 4.16 1ba6A8 GLN 15 HB2 -0.21 0.11 -0.12 -0.04 2.15 1.88 1ba6A8 GLN 15 HB3 -0.04 -0.02 -0.00 -0.04 2.02 1.91 1ba6A8 GLN 15 HG2 -0.04 -0.05 0.05 -0.04 2.40 2.32 1ba6A8 GLN 15 HG3 -0.15 0.19 0.25 -0.04 2.39 2.64 1ba6A8 GLN 15 HE21 -0.23 0.19 -0.56 -0.04 6.97 6.33 1ba6A8 GLN 15 HE22 0.10 -0.08 -0.13 -0.04 7.69 7.55 1ba6A8 LYS 16 H -0.05 0.34 0.24 -0.55 8.42 8.39 1ba6A8 LYS 16 HA 0.28 0.07 0.41 -0.75 4.32 4.32 1ba6A8 LYS 16 HB2 0.20 0.06 0.13 -0.04 1.87 2.22 1ba6A8 LYS 16 HB3 0.27 0.01 0.07 -0.04 1.79 2.09 1ba6A8 LYS 16 HG2 0.08 0.06 0.06 -0.04 1.46 1.61 1ba6A8 LYS 16 HG3 0.12 -0.00 0.09 -0.04 1.46 1.62 1ba6A8 LYS 16 HD2 -0.07 -0.08 0.09 -0.04 1.69 1.59 1ba6A8 LYS 16 HD3 -0.22 0.11 0.16 -0.04 1.68 1.68 1ba6A8 LYS 16 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1ba6A8 LYS 16 HE3 -0.18 0.03 0.04 -0.04 2.99 2.84 1ba6A8 LEU 17 H 0.08 -0.05 -0.54 -0.55 8.37 7.31 1ba6A8 LEU 17 HA 0.21 0.07 0.28 -0.75 4.35 4.15 1ba6A8 LEU 17 HB2 0.03 0.07 -0.03 -0.04 1.64 1.67 1ba6A8 LEU 17 HB3 0.05 -0.00 0.02 -0.04 1.64 1.66 1ba6A8 LEU 17 HG -0.02 -0.00 -0.12 -0.04 1.64 1.46 1ba6A8 LEU 17 HD13 -0.01 0.02 -0.22 -0.04 0.93 0.69 1ba6A8 LEU 17 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 1ba6A8 VAL 18 H -0.15 0.42 -0.34 -0.55 8.24 7.62 1ba6A8 VAL 18 HA -0.12 0.09 0.41 -0.75 4.13 3.76 1ba6A8 VAL 18 HB -0.40 0.04 0.05 -0.04 2.12 1.77 1ba6A8 VAL 18 HG13 -0.17 0.04 0.05 -0.04 0.97 0.85 1ba6A8 VAL 18 HG23 -1.31 0.00 0.09 -0.04 0.95 -0.31 1ba6A8 PHE 19 H -0.67 0.22 0.02 -0.55 8.34 7.36 1ba6A8 PHE 19 HA -0.03 -0.08 0.49 -0.75 4.62 4.25 1ba6A8 PHE 19 HB2 -0.20 0.11 0.14 -0.04 3.15 3.16 1ba6A8 PHE 19 HB3 -0.13 -0.01 0.07 -0.04 3.06 2.95 1ba6A8 PHE 19 HD2 -0.06 -0.03 0.08 -0.04 7.28 7.23 1ba6A8 PHE 19 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.31 1ba6A8 PHE 19 HZ -0.02 0.04 -0.00 -0.04 7.32 7.29 1ba6A8 PHE 20 H 0.15 0.56 -0.17 -0.55 8.34 8.33 1ba6A8 PHE 20 HA 0.06 0.00 0.28 -0.75 4.62 4.21 1ba6A8 PHE 20 HB2 0.02 0.03 0.02 -0.04 3.15 3.18 1ba6A8 PHE 20 HB3 0.02 0.03 -0.02 -0.04 3.06 3.06 1ba6A8 PHE 20 HD2 0.04 -0.03 -0.20 -0.04 7.28 7.04 1ba6A8 PHE 20 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1ba6A8 PHE 20 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1ba6A8 ALA 21 H 0.10 0.16 -0.82 -0.55 8.40 7.29 1ba6A8 ALA 21 HA 0.08 0.18 0.89 -0.75 4.34 4.74 1ba6A8 ALA 21 HB3 0.04 0.01 0.02 -0.04 1.41 1.45 1ba6A8 GLU 22 H 0.03 0.55 0.28 -0.55 8.60 8.92 1ba6A8 GLU 22 HA 0.03 0.16 0.63 -0.75 4.29 4.35 1ba6A8 GLU 22 HB2 0.02 -0.00 0.17 -0.04 2.09 2.23 1ba6A8 GLU 22 HB3 0.03 -0.20 0.07 -0.04 1.99 1.85 1ba6A8 GLU 22 HG2 -0.00 0.03 0.06 -0.04 2.34 2.38 1ba6A8 GLU 22 HG3 -0.01 0.01 0.11 -0.04 2.34 2.41 1ba6A8 ASP 23 H 0.09 0.19 0.27 -0.55 8.40 8.40 1ba6A8 ASP 23 HA 0.05 -0.00 0.44 -0.75 4.63 4.37 1ba6A8 ASP 23 HB2 0.19 -0.12 0.24 -0.04 2.71 2.98 1ba6A8 ASP 23 HB3 0.03 0.08 -0.06 -0.04 2.70 2.70 1ba6A8 VAL 24 H 0.05 0.35 -0.35 -0.55 8.24 7.74 1ba6A8 VAL 24 HA 0.02 -0.03 0.23 -0.75 4.13 3.59 1ba6A8 VAL 24 HB 0.05 0.00 -0.06 -0.04 2.12 2.08 1ba6A8 VAL 24 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.96 1ba6A8 VAL 24 HG23 0.07 -0.01 -0.18 -0.04 0.95 0.79 1ba6A8 GLY 25 H 0.04 0.10 -0.70 -0.55 8.43 7.32 1ba6A8 GLY 25 HA2 0.02 0.03 0.36 -0.51 4.01 3.92 1ba6A8 GLY 25 HA3 0.02 0.03 0.27 -0.51 4.01 3.82 1ba6A8 SER 26 H 0.03 0.43 -0.05 -0.55 8.46 8.31 1ba6A8 SER 26 HA 0.01 -0.01 0.32 -0.75 4.49 4.05 1ba6A8 SER 26 HB2 0.02 0.04 0.16 -0.04 3.95 4.13 1ba6A8 SER 26 HB3 0.01 -0.16 -0.03 -0.04 3.93 3.71 1ba6A8 ASN 27 H 0.01 0.58 -0.13 -0.55 8.53 8.44 1ba6A8 ASN 27 HA 0.00 -0.11 0.50 -0.75 4.76 4.40 1ba6A8 ASN 27 HB2 -0.00 -0.16 0.13 -0.04 2.88 2.81 1ba6A8 ASN 27 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1ba6A8 ASN 27 HD21 -0.02 -0.11 -0.10 -0.04 7.03 6.76 1ba6A8 ASN 27 HD22 -0.01 -0.10 -0.38 -0.04 7.74 7.21 1ba6A8 LYS 28 H 0.00 0.02 0.17 -0.55 8.42 8.06 1ba6A8 LYS 28 HA 0.00 -0.06 0.37 -0.75 4.32 3.88 1ba6A8 LYS 28 HB2 0.01 0.41 -0.03 -0.04 1.87 2.22 1ba6A8 LYS 28 HB3 0.01 -0.03 0.20 -0.04 1.79 1.93 1ba6A8 LYS 28 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1ba6A8 LYS 28 HG3 0.01 -0.15 -0.14 -0.04 1.46 1.13 1ba6A8 LYS 28 HD2 0.02 0.17 -0.06 -0.04 1.69 1.78 1ba6A8 LYS 28 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1ba6A8 LYS 28 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1ba6A8 LYS 28 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1ba6A8 GLY 29 H 0.00 -0.38 -0.28 -0.55 8.43 7.23 1ba6A8 GLY 29 HA2 0.01 -0.01 0.31 -0.51 4.01 3.80 1ba6A8 GLY 29 HA3 0.01 0.26 0.39 -0.51 4.01 4.16 1ba6A8 ALA 30 H 0.00 -0.43 0.24 -0.55 8.40 7.66 1ba6A8 ALA 30 HA 0.00 0.15 0.53 -0.75 4.34 4.26 1ba6A8 ALA 30 HB3 0.00 0.08 0.06 -0.04 1.41 1.51 1ba6A8 ILE 31 H 0.00 -0.21 0.26 -0.55 8.25 7.75 1ba6A8 ILE 31 HA -0.00 0.09 0.38 -0.75 4.18 3.89 1ba6A8 ILE 31 HB -0.00 0.03 0.08 -0.04 1.89 1.96 1ba6A8 ILE 31 HG12 -0.00 -0.28 0.27 -0.04 1.49 1.45 1ba6A8 ILE 31 HG13 -0.00 0.14 0.13 -0.04 1.21 1.44 1ba6A8 ILE 31 HG23 -0.00 0.05 -0.02 -0.04 0.93 0.91 1ba6A8 ILE 31 HD13 -0.01 0.06 0.10 -0.04 0.88 0.99 1ba6A8 ILE 32 H -0.00 -0.02 -0.53 -0.55 8.25 7.15 1ba6A8 ILE 32 HA -0.00 0.06 0.31 -0.75 4.18 3.79 1ba6A8 ILE 32 HB 0.00 -0.04 0.03 -0.04 1.89 1.84 1ba6A8 ILE 32 HG12 -0.00 0.03 -0.12 -0.04 1.49 1.37 1ba6A8 ILE 32 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 1ba6A8 ILE 32 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 1ba6A8 ILE 32 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 1ba6A8 GLY 33 H -0.00 0.23 -0.23 -0.55 8.43 7.88 1ba6A8 GLY 33 HA2 -0.00 0.18 0.81 -0.51 4.01 4.49 1ba6A8 GLY 33 HA3 -0.00 -0.03 0.25 -0.51 4.01 3.72 1ba6A8 LEU 34 H -0.00 0.27 0.08 -0.55 8.37 8.16 1ba6A8 LEU 34 HA -0.00 -0.04 0.11 -0.75 4.35 3.67 1ba6A8 LEU 34 HB2 -0.01 0.13 -0.29 -0.04 1.64 1.44 1ba6A8 LEU 34 HB3 -0.01 0.10 0.12 -0.04 1.64 1.82 1ba6A8 LEU 34 HG -0.01 -0.10 -0.02 -0.04 1.64 1.48 1ba6A8 LEU 34 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1ba6A8 LEU 34 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1ba6A8 VAL 36 H 0.00 0.12 0.07 -0.55 8.24 7.88 1ba6A8 VAL 36 HA 0.00 0.09 0.19 -0.75 4.13 3.66 1ba6A8 VAL 36 HB 0.01 -0.16 -0.05 -0.04 2.12 1.87 1ba6A8 VAL 36 HG13 0.01 0.06 0.04 -0.04 0.97 1.04 1ba6A8 VAL 36 HG23 0.00 0.00 -0.11 -0.04 0.95 0.81 1ba6A8 GLY 37 H 0.00 0.24 0.17 -0.55 8.43 8.30 1ba6A8 GLY 37 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 1ba6A8 GLY 37 HA3 0.01 0.11 0.35 -0.51 4.01 3.96 1ba6A8 GLY 38 H 0.01 -0.04 -0.57 -0.55 8.43 7.28 1ba6A8 GLY 38 HA2 0.02 -0.04 0.21 -0.51 4.01 3.69 1ba6A8 GLY 38 HA3 0.01 0.09 0.34 -0.51 4.01 3.95 1ba6A8 VAL 39 H 0.01 0.35 -0.32 -0.55 8.24 7.73 1ba6A8 VAL 39 HA 0.01 0.18 0.56 -0.75 4.13 4.13 1ba6A8 VAL 39 HB 0.01 0.07 0.01 -0.04 2.12 2.17 1ba6A8 VAL 39 HG13 0.01 -0.03 -0.00 -0.04 0.97 0.90 1ba6A8 VAL 39 HG23 0.01 -0.01 0.08 -0.04 0.95 0.98 1ba6A8 VAL 40 H 0.03 0.11 -1.09 -0.55 8.24 6.74 1ba6A8 VAL 40 HA 0.04 0.15 0.09 -0.75 4.13 3.65 1ba6A8 VAL 40 HB 0.10 0.07 -0.06 -0.04 2.12 2.19 1ba6A8 VAL 40 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.97 1ba6A8 VAL 40 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.82