============================================================================= 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 -3.161 -9.962 14.289 -99.200 -91.000 HIS 6 0.900 -11.292 -10.403 16.325 -99.200 -91.000 TYR 10 0.840 -11.612 -6.203 21.048 -99.200 -91.000 HIS 13 0.900 -11.490 -5.363 6.811 -99.200 -91.000 HIS 14 0.900 -6.282 1.399 9.023 -99.200 -91.000 PHE 19 1.000 -0.660 -4.333 1.762 -99.200 -91.000 PHE 20 1.000 -1.302 3.667 0.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A5 ASP 1 HA 0.04 -0.04 0.15 -0.75 4.63 4.04 1ba6A5 ASP 1 HB2 0.02 0.00 -0.05 -0.04 2.71 2.64 1ba6A5 ASP 1 HB3 0.02 -0.09 0.01 -0.04 2.70 2.60 1ba6A5 ALA 2 H 0.05 0.13 -0.05 -0.55 8.40 7.98 1ba6A5 ALA 2 HA 0.07 0.05 0.44 -0.75 4.34 4.15 1ba6A5 ALA 2 HB3 0.19 0.03 0.00 -0.04 1.41 1.59 1ba6A5 GLU 3 H 0.02 0.20 0.02 -0.55 8.60 8.29 1ba6A5 GLU 3 HA -0.22 0.14 0.69 -0.75 4.29 4.14 1ba6A5 GLU 3 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 1ba6A5 GLU 3 HB3 -0.03 0.01 0.21 -0.04 1.99 2.14 1ba6A5 GLU 3 HG2 -0.11 0.00 0.06 -0.04 2.34 2.25 1ba6A5 GLU 3 HG3 -0.05 -0.00 0.05 -0.04 2.34 2.30 1ba6A5 PHE 4 H -0.27 0.42 -0.29 -0.55 8.34 7.65 1ba6A5 PHE 4 HA 0.02 0.10 0.37 -0.75 4.62 4.37 1ba6A5 PHE 4 HB2 0.05 -0.17 0.11 -0.04 3.15 3.09 1ba6A5 PHE 4 HB3 0.02 0.06 -0.00 -0.04 3.06 3.10 1ba6A5 PHE 4 HD2 0.02 -0.07 -0.15 -0.04 7.28 7.04 1ba6A5 PHE 4 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 1ba6A5 PHE 4 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1ba6A5 ARG 5 H 0.30 0.11 0.03 -0.55 8.46 8.35 1ba6A5 ARG 5 HA 0.15 0.06 0.39 -0.75 4.34 4.19 1ba6A5 ARG 5 HB2 0.02 0.08 -0.32 -0.04 1.90 1.63 1ba6A5 ARG 5 HB3 -0.00 0.01 0.19 -0.04 1.80 1.95 1ba6A5 ARG 5 HG2 -0.03 -0.08 0.11 -0.04 1.67 1.63 1ba6A5 ARG 5 HG3 -0.04 0.17 0.17 -0.04 1.67 1.94 1ba6A5 ARG 5 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.19 1ba6A5 ARG 5 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1ba6A5 HIS 6 H 0.36 0.15 0.05 -0.55 8.41 8.42 1ba6A5 HIS 6 HA 0.02 0.21 0.51 -0.75 4.63 4.62 1ba6A5 HIS 6 HB2 0.01 -0.04 0.11 -0.04 3.26 3.30 1ba6A5 HIS 6 HB3 -0.01 0.00 0.06 -0.04 3.20 3.21 1ba6A5 HIS 6 HD2 0.00 0.00 -0.01 -0.04 6.97 6.93 1ba6A5 HIS 6 HE1 0.04 0.05 -0.11 -0.04 7.75 7.69 1ba6A5 ASP 7 H -0.04 0.10 -1.05 -0.55 8.40 6.86 1ba6A5 ASP 7 HA -0.05 0.15 0.33 -0.75 4.63 4.30 1ba6A5 ASP 7 HB2 -0.46 -0.08 0.11 -0.04 2.71 2.24 1ba6A5 ASP 7 HB3 -0.15 -0.05 0.08 -0.04 2.70 2.54 1ba6A5 SER 8 H -0.04 0.44 0.06 -0.55 8.46 8.37 1ba6A5 SER 8 HA 0.01 -0.01 0.30 -0.75 4.49 4.03 1ba6A5 SER 8 HB2 0.04 0.08 -0.31 -0.04 3.95 3.72 1ba6A5 SER 8 HB3 0.06 0.01 0.20 -0.04 3.93 4.15 1ba6A5 GLY 9 H -0.00 -0.04 -0.15 -0.55 8.43 7.69 1ba6A5 GLY 9 HA2 -0.01 0.12 0.64 -0.51 4.01 4.26 1ba6A5 GLY 9 HA3 -0.14 0.07 0.20 -0.51 4.01 3.62 1ba6A5 TYR 10 H 0.26 0.42 0.24 -0.55 8.29 8.66 1ba6A5 TYR 10 HA 0.04 0.18 0.74 -0.75 4.56 4.77 1ba6A5 TYR 10 HB2 0.20 0.04 -0.11 -0.04 3.06 3.15 1ba6A5 TYR 10 HB3 0.09 0.00 0.05 -0.04 2.98 3.09 1ba6A5 TYR 10 HD2 -0.08 0.02 0.07 -0.04 7.15 7.12 1ba6A5 TYR 10 HE2 -0.06 -0.00 0.04 -0.04 6.85 6.78 1ba6A5 GLU 11 H 0.05 0.00 0.23 -0.55 8.60 8.33 1ba6A5 GLU 11 HA -0.13 0.13 0.54 -0.75 4.29 4.07 1ba6A5 GLU 11 HB2 0.03 -0.01 -0.33 -0.04 2.09 1.75 1ba6A5 GLU 11 HB3 -0.00 0.05 -0.09 -0.04 1.99 1.90 1ba6A5 GLU 11 HG2 -0.16 0.21 0.18 -0.04 2.34 2.53 1ba6A5 GLU 11 HG3 -0.07 -0.00 -0.00 -0.04 2.34 2.22 1ba6A5 VAL 12 H -0.08 0.14 0.13 -0.55 8.24 7.88 1ba6A5 VAL 12 HA -0.10 0.11 0.39 -0.75 4.13 3.77 1ba6A5 VAL 12 HB -0.18 0.08 0.14 -0.04 2.12 2.12 1ba6A5 VAL 12 HG13 -0.17 -0.03 -0.07 -0.04 0.97 0.65 1ba6A5 VAL 12 HG23 -0.61 0.02 0.05 -0.04 0.95 0.36 1ba6A5 HIS 13 H -0.14 0.15 0.05 -0.55 8.41 7.92 1ba6A5 HIS 13 HA -0.06 0.20 0.69 -0.75 4.63 4.70 1ba6A5 HIS 13 HB2 -0.05 -0.05 -0.17 -0.04 3.26 2.95 1ba6A5 HIS 13 HB3 -0.06 0.00 0.12 -0.04 3.20 3.22 1ba6A5 HIS 13 HD2 -0.03 0.09 -0.19 -0.04 6.97 6.80 1ba6A5 HIS 13 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 1ba6A5 HIS 14 H -0.08 0.10 -0.08 -0.55 8.41 7.80 1ba6A5 HIS 14 HA -0.06 -0.01 0.40 -0.75 4.63 4.21 1ba6A5 HIS 14 HB2 -0.05 0.04 0.06 -0.04 3.26 3.28 1ba6A5 HIS 14 HB3 -0.11 -0.07 -0.15 -0.04 3.20 2.82 1ba6A5 HIS 14 HD2 -0.02 0.05 -0.04 -0.04 6.97 6.91 1ba6A5 HIS 14 HE1 -0.02 0.05 -0.02 -0.04 7.75 7.72 1ba6A5 GLN 15 H -0.02 0.04 0.15 -0.55 8.47 8.09 1ba6A5 GLN 15 HA -0.05 0.28 0.68 -0.75 4.36 4.52 1ba6A5 GLN 15 HB2 -0.09 0.14 0.17 -0.04 2.15 2.32 1ba6A5 GLN 15 HB3 -0.09 -0.14 0.28 -0.04 2.02 2.03 1ba6A5 GLN 15 HG2 -0.00 0.03 0.08 -0.04 2.40 2.47 1ba6A5 GLN 15 HG3 -0.05 0.10 0.07 -0.04 2.39 2.47 1ba6A5 GLN 15 HE21 -0.03 0.04 0.05 -0.04 6.97 6.99 1ba6A5 GLN 15 HE22 -0.06 0.03 0.07 -0.04 7.69 7.69 1ba6A5 LYS 16 H -0.11 0.22 0.17 -0.55 8.42 8.15 1ba6A5 LYS 16 HA 0.15 0.10 0.39 -0.75 4.32 4.20 1ba6A5 LYS 16 HB2 -0.43 0.01 0.08 -0.04 1.87 1.49 1ba6A5 LYS 16 HB3 -0.09 0.04 0.08 -0.04 1.79 1.78 1ba6A5 LYS 16 HG2 -0.01 -0.05 0.14 -0.04 1.46 1.51 1ba6A5 LYS 16 HG3 0.02 0.07 0.07 -0.04 1.46 1.58 1ba6A5 LYS 16 HD2 0.18 0.03 0.05 -0.04 1.69 1.90 1ba6A5 LYS 16 HD3 0.26 -0.02 0.03 -0.04 1.68 1.91 1ba6A5 LYS 16 HE2 0.06 0.02 0.03 -0.04 2.99 3.06 1ba6A5 LYS 16 HE3 0.07 0.04 0.01 -0.04 2.99 3.07 1ba6A5 LEU 17 H -0.36 -0.01 -0.54 -0.55 8.37 6.91 1ba6A5 LEU 17 HA -0.61 0.09 0.28 -0.75 4.35 3.35 1ba6A5 LEU 17 HB2 -0.28 -0.03 0.05 -0.04 1.64 1.34 1ba6A5 LEU 17 HB3 -0.29 -0.04 -0.08 -0.04 1.64 1.19 1ba6A5 LEU 17 HG -0.20 0.04 0.04 -0.04 1.64 1.47 1ba6A5 LEU 17 HD13 -0.16 0.01 -0.00 -0.04 0.93 0.74 1ba6A5 LEU 17 HD23 -0.67 0.01 -0.11 -0.04 0.89 0.08 1ba6A5 VAL 18 H -0.31 0.55 -0.53 -0.55 8.24 7.40 1ba6A5 VAL 18 HA -0.14 0.07 0.41 -0.75 4.13 3.71 1ba6A5 VAL 18 HB -0.31 0.00 0.01 -0.04 2.12 1.79 1ba6A5 VAL 18 HG13 -0.11 0.01 -0.06 -0.04 0.97 0.77 1ba6A5 VAL 18 HG23 -1.28 0.01 0.04 -0.04 0.95 -0.33 1ba6A5 PHE 19 H -0.63 0.26 -0.03 -0.55 8.34 7.39 1ba6A5 PHE 19 HA 0.07 -0.07 0.45 -0.75 4.62 4.31 1ba6A5 PHE 19 HB2 0.21 0.12 0.13 -0.04 3.15 3.57 1ba6A5 PHE 19 HB3 0.11 0.01 0.05 -0.04 3.06 3.18 1ba6A5 PHE 19 HD2 0.04 -0.03 0.06 -0.04 7.28 7.31 1ba6A5 PHE 19 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1ba6A5 PHE 19 HZ 0.01 0.04 -0.02 -0.04 7.32 7.32 1ba6A5 PHE 20 H 0.40 0.46 -0.24 -0.55 8.34 8.41 1ba6A5 PHE 20 HA 0.05 0.02 0.27 -0.75 4.62 4.21 1ba6A5 PHE 20 HB2 -0.03 0.14 0.05 -0.04 3.15 3.27 1ba6A5 PHE 20 HB3 -0.01 0.02 0.01 -0.04 3.06 3.03 1ba6A5 PHE 20 HD2 0.05 -0.03 -0.03 -0.04 7.28 7.24 1ba6A5 PHE 20 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 1ba6A5 PHE 20 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1ba6A5 ALA 21 H 0.12 0.18 -0.79 -0.55 8.40 7.37 1ba6A5 ALA 21 HA 0.05 0.17 0.88 -0.75 4.34 4.69 1ba6A5 ALA 21 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1ba6A5 GLU 22 H 0.06 0.56 0.26 -0.55 8.60 8.93 1ba6A5 GLU 22 HA 0.05 0.12 0.57 -0.75 4.29 4.27 1ba6A5 GLU 22 HB2 0.07 -0.06 0.07 -0.04 2.09 2.13 1ba6A5 GLU 22 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 1ba6A5 GLU 22 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 1ba6A5 GLU 22 HG3 0.02 -0.05 0.08 -0.04 2.34 2.35 1ba6A5 ASP 23 H 0.18 0.18 0.23 -0.55 8.40 8.43 1ba6A5 ASP 23 HA 0.10 0.10 0.40 -0.75 4.63 4.47 1ba6A5 ASP 23 HB2 0.30 -0.15 0.22 -0.04 2.71 3.04 1ba6A5 ASP 23 HB3 0.12 0.04 -0.13 -0.04 2.70 2.68 1ba6A5 VAL 24 H 0.08 0.34 -0.34 -0.55 8.24 7.78 1ba6A5 VAL 24 HA 0.02 0.01 0.30 -0.75 4.13 3.70 1ba6A5 VAL 24 HB 0.00 -0.02 -0.01 -0.04 2.12 2.05 1ba6A5 VAL 24 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.87 1ba6A5 VAL 24 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.81 1ba6A5 GLY 25 H 0.04 0.16 -0.65 -0.55 8.43 7.43 1ba6A5 GLY 25 HA2 0.02 0.00 0.40 -0.51 4.01 3.93 1ba6A5 GLY 25 HA3 0.03 0.09 0.31 -0.51 4.01 3.93 1ba6A5 SER 26 H 0.04 0.42 -0.21 -0.55 8.46 8.17 1ba6A5 SER 26 HA 0.02 0.06 0.49 -0.75 4.49 4.31 1ba6A5 SER 26 HB2 0.04 -0.04 0.13 -0.04 3.95 4.04 1ba6A5 SER 26 HB3 0.03 -0.07 0.15 -0.04 3.93 4.00 1ba6A5 ASN 27 H 0.02 0.34 -1.09 -0.55 8.53 7.25 1ba6A5 ASN 27 HA 0.01 -0.03 0.32 -0.75 4.76 4.31 1ba6A5 ASN 27 HB2 -0.00 -0.15 0.07 -0.04 2.88 2.76 1ba6A5 ASN 27 HB3 0.00 0.09 0.15 -0.04 2.79 2.99 1ba6A5 ASN 27 HD21 0.00 -0.09 0.07 -0.04 7.03 6.97 1ba6A5 ASN 27 HD22 0.00 -0.07 0.05 -0.04 7.74 7.69 1ba6A5 LYS 28 H -0.00 0.12 0.15 -0.55 8.42 8.13 1ba6A5 LYS 28 HA -0.00 0.02 0.38 -0.75 4.32 3.96 1ba6A5 LYS 28 HB2 0.00 0.19 -0.01 -0.04 1.87 2.00 1ba6A5 LYS 28 HB3 -0.00 0.01 0.15 -0.04 1.79 1.90 1ba6A5 LYS 28 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 1ba6A5 LYS 28 HG3 -0.00 -0.07 -0.07 -0.04 1.46 1.28 1ba6A5 LYS 28 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1ba6A5 LYS 28 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.61 1ba6A5 LYS 28 HE2 0.00 0.01 -0.04 -0.04 2.99 2.91 1ba6A5 LYS 28 HE3 0.00 -0.03 -0.14 -0.04 2.99 2.78 1ba6A5 GLY 29 H -0.00 0.06 0.05 -0.55 8.43 7.99 1ba6A5 GLY 29 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 1ba6A5 GLY 29 HA3 -0.00 0.03 0.32 -0.51 4.01 3.86 1ba6A5 ALA 30 H 0.00 0.23 -0.74 -0.55 8.40 7.36 1ba6A5 ALA 30 HA 0.01 0.08 0.17 -0.75 4.34 3.85 1ba6A5 ALA 30 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1ba6A5 ILE 31 H 0.00 0.62 -0.42 -0.55 8.25 7.90 1ba6A5 ILE 31 HA 0.00 0.02 0.34 -0.75 4.18 3.79 1ba6A5 ILE 31 HB 0.00 0.05 0.11 -0.04 1.89 2.01 1ba6A5 ILE 31 HG12 0.00 0.13 0.02 -0.04 1.49 1.60 1ba6A5 ILE 31 HG13 0.00 -0.08 0.01 -0.04 1.21 1.10 1ba6A5 ILE 31 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1ba6A5 ILE 31 HD13 0.00 -0.03 0.03 -0.04 0.88 0.85 1ba6A5 ILE 32 H 0.01 0.16 -0.48 -0.55 8.25 7.38 1ba6A5 ILE 32 HA 0.01 0.00 0.30 -0.75 4.18 3.73 1ba6A5 ILE 32 HB 0.01 0.02 0.04 -0.04 1.89 1.92 1ba6A5 ILE 32 HG12 0.01 -0.01 -0.10 -0.04 1.49 1.35 1ba6A5 ILE 32 HG13 0.01 -0.04 0.08 -0.04 1.21 1.22 1ba6A5 ILE 32 HG23 0.01 0.01 -0.16 -0.04 0.93 0.76 1ba6A5 ILE 32 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 1ba6A5 GLY 33 H 0.01 0.51 -0.61 -0.55 8.43 7.80 1ba6A5 GLY 33 HA2 0.01 0.07 0.56 -0.51 4.01 4.13 1ba6A5 GLY 33 HA3 0.01 -0.03 0.33 -0.51 4.01 3.80 1ba6A5 LEU 34 H 0.01 0.39 -0.03 -0.55 8.37 8.19 1ba6A5 LEU 34 HA 0.00 0.17 0.43 -0.75 4.35 4.20 1ba6A5 LEU 34 HB2 0.00 0.06 0.14 -0.04 1.64 1.80 1ba6A5 LEU 34 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 1ba6A5 LEU 34 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 1ba6A5 LEU 34 HD13 0.00 0.00 -0.12 -0.04 0.93 0.78 1ba6A5 LEU 34 HD23 0.00 -0.03 0.04 -0.04 0.89 0.86 1ba6A5 VAL 36 H 0.00 0.03 0.07 -0.55 8.24 7.79 1ba6A5 VAL 36 HA 0.00 0.02 0.04 -0.75 4.13 3.44 1ba6A5 VAL 36 HB 0.00 0.06 0.17 -0.04 2.12 2.32 1ba6A5 VAL 36 HG13 0.00 -0.04 -0.02 -0.04 0.97 0.87 1ba6A5 VAL 36 HG23 0.00 0.00 -0.16 -0.04 0.95 0.76 1ba6A5 GLY 37 H 0.00 -0.13 0.14 -0.55 8.43 7.89 1ba6A5 GLY 37 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1ba6A5 GLY 37 HA3 0.00 0.28 0.84 -0.51 4.01 4.62 1ba6A5 GLY 38 H 0.00 -0.01 0.17 -0.55 8.43 8.04 1ba6A5 GLY 38 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 1ba6A5 GLY 38 HA3 0.00 0.16 0.47 -0.51 4.01 4.13 1ba6A5 VAL 39 H 0.00 0.00 0.05 -0.55 8.24 7.74 1ba6A5 VAL 39 HA 0.00 -0.02 0.23 -0.75 4.13 3.59 1ba6A5 VAL 39 HB 0.00 -0.06 -0.04 -0.04 2.12 1.98 1ba6A5 VAL 39 HG13 0.00 0.02 -0.18 -0.04 0.97 0.77 1ba6A5 VAL 39 HG23 0.00 -0.00 0.08 -0.04 0.95 0.99 1ba6A5 VAL 40 H 0.00 0.01 -1.13 -0.55 8.24 6.56 1ba6A5 VAL 40 HA 0.00 0.12 0.34 -0.75 4.13 3.84 1ba6A5 VAL 40 HB 0.00 0.23 -0.09 -0.04 2.12 2.21 1ba6A5 VAL 40 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 1ba6A5 VAL 40 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78