============================================================================= 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 1 1.000 50.523 12.801 3.552 -99.200 -91.000 HIS 5 0.900 45.175 14.900 15.911 -99.200 -91.000 HIS 10 0.900 40.549 19.972 5.694 -99.200 -91.000 TYR 16 0.840 41.301 12.655 -6.020 -99.200 -91.000 PHE 24 1.000 39.175 7.899 -1.492 -99.200 -91.000 PHE 25 1.000 39.173 0.732 2.569 -99.200 -91.000 TYR 26 0.840 35.360 9.176 4.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kq6B1 PHE 1 HA -0.02 -0.11 0.20 -0.75 4.62 3.93 3kq6B1 PHE 1 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.12 3kq6B1 PHE 1 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.00 3kq6B1 PHE 1 HD2 -0.02 0.13 -0.03 -0.04 7.28 7.31 3kq6B1 PHE 1 HE2 -0.02 -0.00 0.01 -0.04 7.38 7.31 3kq6B1 PHE 1 HZ -0.03 -0.04 0.03 -0.04 7.32 7.24 3kq6B1 VAL 2 H -0.87 0.02 0.07 -0.55 8.24 6.91 3kq6B1 VAL 2 HA -0.14 0.02 0.32 -0.75 4.13 3.57 3kq6B1 VAL 2 HB -0.40 0.00 0.11 -0.04 2.12 1.79 3kq6B1 VAL 2 HG13 -0.38 -0.02 -0.09 -0.04 0.97 0.44 3kq6B1 VAL 2 HG23 -0.12 -0.01 -0.04 -0.04 0.95 0.73 3kq6B1 ASN 3 H -0.05 0.10 0.05 -0.55 8.53 8.09 3kq6B1 ASN 3 HA 0.02 0.23 0.90 -0.75 4.76 5.16 3kq6B1 ASN 3 HB2 -0.02 -0.04 0.16 -0.04 2.88 2.94 3kq6B1 ASN 3 HB3 0.01 0.12 0.03 -0.04 2.79 2.92 3kq6B1 ASN 3 HD21 -0.02 -0.01 0.06 -0.04 7.03 7.01 3kq6B1 ASN 3 HD22 -0.02 -0.02 0.21 -0.04 7.74 7.87 3kq6B1 GLN 4 H -0.02 0.31 -0.13 -0.55 8.47 8.08 3kq6B1 GLN 4 HA -0.07 0.16 0.76 -0.75 4.36 4.46 3kq6B1 GLN 4 HB2 -0.02 0.10 -0.14 -0.04 2.15 2.04 3kq6B1 GLN 4 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3kq6B1 GLN 4 HG2 -0.06 -0.18 -0.31 -0.04 2.40 1.81 3kq6B1 GLN 4 HG3 -0.06 0.02 -0.10 -0.04 2.39 2.22 3kq6B1 GLN 4 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 3kq6B1 GLN 4 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3kq6B1 HIS 5 H 0.08 0.11 0.11 -0.55 8.41 8.17 3kq6B1 HIS 5 HA 0.02 0.08 0.44 -0.75 4.63 4.42 3kq6B1 HIS 5 HB2 0.01 -0.03 0.10 -0.04 3.26 3.30 3kq6B1 HIS 5 HB3 0.02 0.01 -0.04 -0.04 3.20 3.15 3kq6B1 HIS 5 HD2 0.00 -0.01 0.07 -0.04 6.97 6.99 3kq6B1 HIS 5 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 3kq6B1 LEU 6 H 0.08 0.21 0.16 -0.55 8.37 8.28 3kq6B1 LEU 6 HA 0.08 0.13 0.79 -0.75 4.35 4.59 3kq6B1 LEU 6 HB2 0.07 0.01 0.15 -0.04 1.64 1.83 3kq6B1 LEU 6 HB3 0.08 -0.05 -0.13 -0.04 1.64 1.49 3kq6B1 LEU 6 HG 0.06 0.22 -0.19 -0.04 1.64 1.69 3kq6B1 LEU 6 HD13 0.16 0.00 -0.02 -0.04 0.93 1.03 3kq6B1 LEU 6 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 3kq6B1 CYS 7 H 0.14 0.22 0.07 -0.55 8.50 8.38 3kq6B1 CYS 7 HA 0.09 0.27 1.01 -0.75 4.58 5.20 3kq6B1 CYS 7 HB2 0.10 0.01 -0.04 -0.04 2.97 3.00 3kq6B1 CYS 7 HB3 0.07 -0.02 0.05 -0.04 2.97 3.03 3kq6B1 GLY 8 H 0.07 0.20 0.16 -0.55 8.43 8.31 3kq6B1 GLY 8 HA2 0.02 0.12 0.36 -0.51 4.01 4.00 3kq6B1 GLY 8 HA3 -0.03 0.06 0.45 -0.51 4.01 3.98 3kq6B1 SER 9 H -0.18 0.21 0.22 -0.55 8.46 8.16 3kq6B1 SER 9 HA -0.19 0.07 0.43 -0.75 4.49 4.05 3kq6B1 SER 9 HB2 -0.17 0.04 0.11 -0.04 3.95 3.89 3kq6B1 SER 9 HB3 -0.16 0.04 0.14 -0.04 3.93 3.92 3kq6B1 HIS 10 H -0.21 0.38 -0.27 -0.55 8.41 7.76 3kq6B1 HIS 10 HA -0.03 0.08 0.51 -0.75 4.63 4.44 3kq6B1 HIS 10 HB2 -0.00 0.12 0.14 -0.04 3.26 3.48 3kq6B1 HIS 10 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 3kq6B1 HIS 10 HD2 -0.00 0.01 0.05 -0.04 6.97 6.98 3kq6B1 HIS 10 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 3kq6B1 LEU 11 H 0.02 0.37 -0.52 -0.55 8.37 7.69 3kq6B1 LEU 11 HA 0.03 0.10 0.41 -0.75 4.35 4.14 3kq6B1 LEU 11 HB2 0.07 0.11 -0.30 -0.04 1.64 1.48 3kq6B1 LEU 11 HB3 0.03 0.11 -0.08 -0.04 1.64 1.67 3kq6B1 LEU 11 HG 0.06 -0.03 -0.23 -0.04 1.64 1.40 3kq6B1 LEU 11 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 3kq6B1 LEU 11 HD23 0.19 0.02 -0.01 -0.04 0.89 1.06 3kq6B1 VAL 12 H -0.17 0.19 -0.37 -0.55 8.24 7.35 3kq6B1 VAL 12 HA -0.35 0.09 0.40 -0.75 4.13 3.51 3kq6B1 VAL 12 HB -0.21 0.08 0.10 -0.04 2.12 2.05 3kq6B1 VAL 12 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.77 3kq6B1 VAL 12 HG23 -0.68 0.02 -0.04 -0.04 0.95 0.21 3kq6B1 GLU 13 H -0.08 0.45 -0.15 -0.55 8.60 8.28 3kq6B1 GLU 13 HA -0.01 0.07 0.48 -0.75 4.29 4.08 3kq6B1 GLU 13 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 3kq6B1 GLU 13 HB3 0.03 0.06 0.11 -0.04 1.99 2.15 3kq6B1 GLU 13 HG2 0.03 -0.00 -0.00 -0.04 2.34 2.33 3kq6B1 GLU 13 HG3 0.06 0.01 -0.12 -0.04 2.34 2.24 3kq6B1 ALA 14 H -0.01 0.32 -0.41 -0.55 8.40 7.75 3kq6B1 ALA 14 HA 0.12 0.04 0.44 -0.75 4.34 4.18 3kq6B1 ALA 14 HB3 0.12 0.05 0.09 -0.04 1.41 1.62 3kq6B1 LEU 15 H -0.21 0.41 -0.23 -0.55 8.37 7.80 3kq6B1 LEU 15 HA -0.22 0.04 0.38 -0.75 4.35 3.79 3kq6B1 LEU 15 HB2 -0.96 0.07 0.10 -0.04 1.64 0.80 3kq6B1 LEU 15 HB3 -1.00 -0.04 -0.09 -0.04 1.64 0.47 3kq6B1 LEU 15 HG -0.21 0.19 0.06 -0.04 1.64 1.65 3kq6B1 LEU 15 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.62 3kq6B1 LEU 15 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.65 3kq6B1 TYR 16 H -0.20 0.48 -0.27 -0.55 8.29 7.75 3kq6B1 TYR 16 HA 0.15 0.01 0.29 -0.75 4.56 4.25 3kq6B1 TYR 16 HB2 0.02 0.04 0.12 -0.04 3.06 3.19 3kq6B1 TYR 16 HB3 -0.02 0.10 0.16 -0.04 2.98 3.18 3kq6B1 TYR 16 HD2 0.18 0.00 -0.05 -0.04 7.15 7.24 3kq6B1 TYR 16 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.82 3kq6B1 LEU 17 H 0.09 0.47 -0.23 -0.55 8.37 8.16 3kq6B1 LEU 17 HA -0.03 0.00 0.42 -0.75 4.35 3.99 3kq6B1 LEU 17 HB2 0.11 -0.02 0.12 -0.04 1.64 1.82 3kq6B1 LEU 17 HB3 0.11 0.05 0.22 -0.04 1.64 1.97 3kq6B1 LEU 17 HG 0.10 0.04 -0.24 -0.04 1.64 1.49 3kq6B1 LEU 17 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 3kq6B1 LEU 17 HD23 0.13 -0.02 0.00 -0.04 0.89 0.97 3kq6B1 VAL 18 H -0.01 0.66 0.07 -0.55 8.24 8.41 3kq6B1 VAL 18 HA -0.06 -0.01 0.36 -0.75 4.13 3.68 3kq6B1 VAL 18 HB -0.13 0.06 0.13 -0.04 2.12 2.15 3kq6B1 VAL 18 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 3kq6B1 VAL 18 HG23 -0.30 -0.02 0.06 -0.04 0.95 0.65 3kq6B1 CYS 19 H -0.06 0.64 -0.20 -0.55 8.50 8.33 3kq6B1 CYS 19 HA -0.02 0.06 0.58 -0.75 4.58 4.44 3kq6B1 CYS 19 HB2 0.13 0.08 -0.10 -0.04 2.97 3.03 3kq6B1 CYS 19 HB3 0.09 0.11 -0.06 -0.04 2.97 3.06 3kq6B1 GLY 20 H -0.09 0.38 -0.24 -0.55 8.43 7.93 3kq6B1 GLY 20 HA2 -0.15 0.09 0.36 -0.51 4.01 3.80 3kq6B1 GLY 20 HA3 -0.06 -0.04 0.37 -0.51 4.01 3.76 3kq6B1 GLU 21 H -0.04 0.12 0.21 -0.55 8.60 8.34 3kq6B1 GLU 21 HA -0.03 0.04 0.39 -0.75 4.29 3.94 3kq6B1 GLU 21 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 3kq6B1 GLU 21 HB3 -0.01 0.00 0.11 -0.04 1.99 2.05 3kq6B1 GLU 21 HG2 -0.02 0.00 0.07 -0.04 2.34 2.34 3kq6B1 GLU 21 HG3 -0.03 -0.02 0.13 -0.04 2.34 2.39 3kq6B1 ARG 22 H -0.00 0.41 -0.24 -0.55 8.46 8.08 3kq6B1 ARG 22 HA 0.02 -0.04 0.43 -0.75 4.34 3.99 3kq6B1 ARG 22 HB2 0.03 0.22 0.15 -0.04 1.90 2.27 3kq6B1 ARG 22 HB3 0.04 -0.07 0.09 -0.04 1.80 1.81 3kq6B1 ARG 22 HG2 0.01 -0.09 0.05 -0.04 1.67 1.60 3kq6B1 ARG 22 HG3 0.00 0.00 0.11 -0.04 1.67 1.74 3kq6B1 ARG 22 HD2 0.02 -0.05 0.04 -0.04 3.22 3.20 3kq6B1 ARG 22 HD3 0.00 -0.07 0.04 -0.04 3.22 3.15 3kq6B1 GLY 23 H 0.04 0.38 -0.42 -0.55 8.43 7.88 3kq6B1 GLY 23 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 3kq6B1 GLY 23 HA3 -0.00 0.08 0.51 -0.51 4.01 4.08 3kq6B1 PHE 24 H -0.34 0.20 0.15 -0.55 8.34 7.79 3kq6B1 PHE 24 HA 0.04 0.18 0.62 -0.75 4.62 4.70 3kq6B1 PHE 24 HB2 -0.13 -0.04 0.01 -0.04 3.15 2.95 3kq6B1 PHE 24 HB3 -0.03 0.14 -0.35 -0.04 3.06 2.77 3kq6B1 PHE 24 HD2 0.04 0.03 -0.47 -0.04 7.28 6.84 3kq6B1 PHE 24 HE2 0.17 -0.02 -0.11 -0.04 7.38 7.38 3kq6B1 PHE 24 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.24 3kq6B1 PHE 25 H -0.18 0.26 0.11 -0.55 8.34 7.99 3kq6B1 PHE 25 HA 0.07 0.15 0.88 -0.75 4.62 4.96 3kq6B1 PHE 25 HB2 0.05 -0.00 -0.03 -0.04 3.15 3.13 3kq6B1 PHE 25 HB3 0.04 0.07 -0.11 -0.04 3.06 3.02 3kq6B1 PHE 25 HD2 0.06 -0.01 -0.12 -0.04 7.28 7.16 3kq6B1 PHE 25 HE2 0.03 0.03 0.00 -0.04 7.38 7.40 3kq6B1 PHE 25 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 3kq6B1 TYR 26 H 0.35 0.24 0.04 -0.55 8.29 8.37 3kq6B1 TYR 26 HA 0.11 0.17 0.85 -0.75 4.56 4.93 3kq6B1 TYR 26 HB2 0.31 0.02 -0.07 -0.04 3.06 3.28 3kq6B1 TYR 26 HB3 0.21 0.01 0.16 -0.04 2.98 3.32 3kq6B1 TYR 26 HD2 0.05 0.04 -0.04 -0.04 7.15 7.16 3kq6B1 TYR 26 HE2 0.02 0.00 -0.06 -0.04 6.85 6.78 3kq6B1 THR 27 H -0.06 0.28 -0.07 -0.55 8.28 7.88 3kq6B1 THR 27 HA -0.10 0.19 0.86 -0.75 4.39 4.58 3kq6B1 THR 27 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 3kq6B1 THR 27 HG23 0.10 -0.00 -0.23 -0.04 1.22 1.05 3kq6B1 PRO 28 HA -0.18 0.15 0.42 -0.51 4.44 4.31 3kq6B1 PRO 28 HB2 -0.08 0.07 0.00 -0.04 2.28 2.24 3kq6B1 PRO 28 HB3 -0.26 0.02 0.06 -0.04 2.02 1.80 3kq6B1 PRO 28 HG2 -0.08 -0.07 0.12 -0.04 2.03 1.96 3kq6B1 PRO 28 HG3 -0.10 0.07 0.04 -0.04 2.03 2.01 3kq6B1 PRO 28 HD2 -0.15 0.14 0.13 -0.04 3.68 3.76 3kq6B1 PRO 28 HD3 -0.72 0.20 -0.12 -0.04 3.65 2.97 3kq6B1 LYS 29 H -0.06 0.14 0.02 -0.55 8.42 7.97 3kq6B1 LYS 29 HA -0.02 0.18 0.61 -0.75 4.32 4.34 3kq6B1 LYS 29 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 3kq6B1 LYS 29 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 3kq6B1 LYS 29 HG2 -0.00 0.04 0.15 -0.04 1.46 1.60 3kq6B1 LYS 29 HG3 -0.00 0.03 0.10 -0.04 1.46 1.55 3kq6B1 LYS 29 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3kq6B1 LYS 29 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 3kq6B1 LYS 29 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 3kq6B1 LYS 29 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 3kq6B1 THR 30 H -0.04 0.06 -1.09 -0.55 8.28 6.66 3kq6B1 THR 30 HA -0.01 0.02 0.00 -0.75 4.39 3.64 3kq6B1 THR 30 HB 0.00 -0.02 0.00 -0.04 4.32 4.27 3kq6B1 THR 30 HG23 0.01 0.04 0.00 -0.04 1.22 1.23