============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 4 0.900 39.902 6.283 17.877 -99.200 -91.000 HIS 8 0.900 37.848 10.609 16.697 -99.200 -91.000 TYR 14 0.840 52.441 0.657 6.406 -99.200 -91.000 TYR 19 0.840 42.129 3.450 6.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kq6A1 GLY 1 HA2 0.06 0.06 0.18 -0.51 4.01 3.80 3kq6A1 GLY 1 HA3 -0.00 -0.06 0.20 -0.51 4.01 3.63 3kq6A1 ILE 2 H -0.14 0.18 0.12 -0.55 8.25 7.85 3kq6A1 ILE 2 HA -0.33 0.14 0.43 -0.75 4.18 3.66 3kq6A1 ILE 2 HB -1.28 0.08 0.11 -0.04 1.89 0.76 3kq6A1 ILE 2 HG12 -0.40 -0.05 -0.11 -0.04 1.49 0.89 3kq6A1 ILE 2 HG13 -1.09 0.04 0.05 -0.04 1.21 0.17 3kq6A1 ILE 2 HG23 -0.26 0.01 -0.03 -0.04 0.93 0.61 3kq6A1 ILE 2 HD13 -0.51 0.02 -0.00 -0.04 0.88 0.34 3kq6A1 VAL 3 H -0.15 0.10 -0.13 -0.55 8.24 7.52 3kq6A1 VAL 3 HA -0.17 0.11 0.41 -0.75 4.13 3.72 3kq6A1 VAL 3 HB -0.15 -0.00 0.06 -0.04 2.12 2.00 3kq6A1 VAL 3 HG13 -0.28 0.02 -0.12 -0.04 0.97 0.54 3kq6A1 VAL 3 HG23 -0.10 0.01 0.04 -0.04 0.95 0.86 3kq6A1 HIS 4 H -0.07 0.20 -0.24 -0.55 8.41 7.75 3kq6A1 HIS 4 HA -0.57 0.03 0.46 -0.75 4.63 3.80 3kq6A1 HIS 4 HB2 -0.09 -0.03 0.06 -0.04 3.26 3.16 3kq6A1 HIS 4 HB3 -0.05 0.18 0.06 -0.04 3.20 3.35 3kq6A1 HIS 4 HD2 0.03 0.05 -0.23 -0.04 6.97 6.77 3kq6A1 HIS 4 HE1 0.09 0.00 -0.02 -0.04 7.75 7.78 3kq6A1 GLN 5 H -0.01 0.28 -0.32 -0.55 8.47 7.87 3kq6A1 GLN 5 HA -0.01 0.08 0.46 -0.75 4.36 4.14 3kq6A1 GLN 5 HB2 0.08 -0.01 0.10 -0.04 2.15 2.27 3kq6A1 GLN 5 HB3 0.11 -0.05 -0.05 -0.04 2.02 1.99 3kq6A1 GLN 5 HG2 0.14 0.36 0.06 -0.04 2.40 2.92 3kq6A1 GLN 5 HG3 0.19 -0.05 -0.05 -0.04 2.39 2.44 3kq6A1 GLN 5 HE21 0.11 -0.02 -0.02 -0.04 6.97 7.00 3kq6A1 GLN 5 HE22 0.10 -0.02 -0.01 -0.04 7.69 7.73 3kq6A1 CYS 6 H -0.10 0.61 -0.02 -0.55 8.50 8.44 3kq6A1 CYS 6 HA -0.02 0.19 0.77 -0.75 4.58 4.77 3kq6A1 CYS 6 HB2 -0.10 0.05 0.02 -0.04 2.97 2.89 3kq6A1 CYS 6 HB3 -0.03 -0.05 0.06 -0.04 2.97 2.91 3kq6A1 CYS 7 H -0.13 0.33 0.08 -0.55 8.50 8.24 3kq6A1 CYS 7 HA -0.02 0.15 0.93 -0.75 4.58 4.88 3kq6A1 CYS 7 HB2 -0.05 -0.09 0.08 -0.04 2.97 2.87 3kq6A1 CYS 7 HB3 -0.14 0.17 0.27 -0.04 2.97 3.23 3kq6A1 HIS 8 H -0.14 0.30 0.19 -0.55 8.41 8.21 3kq6A1 HIS 8 HA -0.07 0.03 0.52 -0.75 4.63 4.36 3kq6A1 HIS 8 HB2 -0.41 0.22 0.25 -0.04 3.26 3.28 3kq6A1 HIS 8 HB3 -0.18 -0.04 0.04 -0.04 3.20 2.98 3kq6A1 HIS 8 HD2 -0.02 0.02 -0.21 -0.04 6.97 6.71 3kq6A1 HIS 8 HE1 0.08 -0.02 -0.04 -0.04 7.75 7.72 3kq6A1 SER 9 H -0.11 0.15 -0.32 -0.55 8.46 7.63 3kq6A1 SER 9 HA -0.04 0.10 0.74 -0.75 4.49 4.54 3kq6A1 SER 9 HB2 -0.09 0.22 0.05 -0.04 3.95 4.10 3kq6A1 SER 9 HB3 -0.03 -0.10 0.14 -0.04 3.93 3.90 3kq6A1 ILE 10 H -0.01 0.07 0.12 -0.55 8.25 7.88 3kq6A1 ILE 10 HA -0.00 0.26 0.84 -0.75 4.18 4.53 3kq6A1 ILE 10 HB 0.01 -0.06 0.09 -0.04 1.89 1.88 3kq6A1 ILE 10 HG12 0.00 0.08 -0.07 -0.04 1.49 1.47 3kq6A1 ILE 10 HG13 -0.00 -0.01 -0.15 -0.04 1.21 1.01 3kq6A1 ILE 10 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 3kq6A1 ILE 10 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 3kq6A1 CYS 11 H 0.01 0.24 0.19 -0.55 8.50 8.40 3kq6A1 CYS 11 HA 0.05 0.18 1.06 -0.75 4.58 5.11 3kq6A1 CYS 11 HB2 0.04 0.00 0.05 -0.04 2.97 3.02 3kq6A1 CYS 11 HB3 0.08 -0.03 -0.11 -0.04 2.97 2.86 3kq6A1 SER 12 H 0.07 0.12 0.15 -0.55 8.46 8.25 3kq6A1 SER 12 HA 0.04 0.19 0.61 -0.75 4.49 4.57 3kq6A1 SER 12 HB2 0.06 0.01 0.15 -0.04 3.95 4.13 3kq6A1 SER 12 HB3 0.05 0.13 0.12 -0.04 3.93 4.20 3kq6A1 LEU 13 H 0.05 0.20 0.16 -0.55 8.37 8.24 3kq6A1 LEU 13 HA 0.04 0.13 0.35 -0.75 4.35 4.12 3kq6A1 LEU 13 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 3kq6A1 LEU 13 HB3 0.06 -0.04 0.15 -0.04 1.64 1.76 3kq6A1 LEU 13 HG 0.03 0.00 -0.25 -0.04 1.64 1.38 3kq6A1 LEU 13 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 3kq6A1 LEU 13 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 3kq6A1 TYR 14 H 0.17 0.07 -0.18 -0.55 8.29 7.80 3kq6A1 TYR 14 HA 0.00 0.11 0.38 -0.75 4.56 4.30 3kq6A1 TYR 14 HB2 0.00 0.02 0.07 -0.04 3.06 3.12 3kq6A1 TYR 14 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 3kq6A1 TYR 14 HD2 -0.01 -0.01 -0.21 -0.04 7.15 6.88 3kq6A1 TYR 14 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 3kq6A1 GLN 15 H 0.18 0.07 -0.28 -0.55 8.47 7.90 3kq6A1 GLN 15 HA 0.06 0.10 0.45 -0.75 4.36 4.21 3kq6A1 GLN 15 HB2 0.11 0.04 0.09 -0.04 2.15 2.35 3kq6A1 GLN 15 HB3 0.12 0.07 0.03 -0.04 2.02 2.19 3kq6A1 GLN 15 HG2 0.19 0.06 0.02 -0.04 2.40 2.62 3kq6A1 GLN 15 HG3 0.20 -0.13 0.05 -0.04 2.39 2.46 3kq6A1 GLN 15 HE21 0.06 0.07 0.04 -0.04 6.97 7.10 3kq6A1 GLN 15 HE22 0.08 0.00 0.02 -0.04 7.69 7.75 3kq6A1 LEU 16 H 0.06 0.39 -0.31 -0.55 8.37 7.96 3kq6A1 LEU 16 HA 0.20 0.04 0.41 -0.75 4.35 4.26 3kq6A1 LEU 16 HB2 0.05 0.06 0.01 -0.04 1.64 1.73 3kq6A1 LEU 16 HB3 0.03 0.10 0.06 -0.04 1.64 1.79 3kq6A1 LEU 16 HG 0.04 -0.02 -0.05 -0.04 1.64 1.56 3kq6A1 LEU 16 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 3kq6A1 LEU 16 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 3kq6A1 GLU 17 H -0.07 0.39 -0.25 -0.55 8.60 8.12 3kq6A1 GLU 17 HA -0.04 0.01 0.37 -0.75 4.29 3.87 3kq6A1 GLU 17 HB2 -0.29 0.19 0.13 -0.04 2.09 2.07 3kq6A1 GLU 17 HB3 -0.15 -0.04 0.08 -0.04 1.99 1.84 3kq6A1 GLU 17 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.21 3kq6A1 GLU 17 HG3 -0.05 0.29 0.06 -0.04 2.34 2.60 3kq6A1 ASN 18 H -0.21 0.29 -0.62 -0.55 8.53 7.44 3kq6A1 ASN 18 HA -0.27 0.04 0.40 -0.75 4.76 4.17 3kq6A1 ASN 18 HB2 -0.54 0.24 0.09 -0.04 2.88 2.63 3kq6A1 ASN 18 HB3 -0.52 -0.05 0.06 -0.04 2.79 2.23 3kq6A1 ASN 18 HD21 0.04 -0.07 -0.00 -0.04 7.03 6.96 3kq6A1 ASN 18 HD22 -0.10 0.02 0.05 -0.04 7.74 7.67 3kq6A1 TYR 19 H -0.04 0.40 -0.50 -0.55 8.29 7.60 3kq6A1 TYR 19 HA -0.03 0.17 0.78 -0.75 4.56 4.73 3kq6A1 TYR 19 HB2 -0.03 0.11 0.07 -0.04 3.06 3.18 3kq6A1 TYR 19 HB3 -0.02 -0.08 0.15 -0.04 2.98 2.98 3kq6A1 TYR 19 HD2 -0.02 0.09 0.05 -0.04 7.15 7.22 3kq6A1 TYR 19 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.73 3kq6A1 CYS 20 H -0.04 0.51 -0.28 -0.55 8.50 8.14 3kq6A1 CYS 20 HA 0.02 0.04 0.65 -0.75 4.58 4.54 3kq6A1 CYS 20 HB2 -0.04 0.17 0.09 -0.04 2.97 3.14 3kq6A1 CYS 20 HB3 -0.02 -0.12 0.04 -0.04 2.97 2.83 3kq6A1 ASN 21 H -0.00 0.08 0.05 -0.55 8.53 8.11 3kq6A1 ASN 21 HA -0.01 0.16 0.24 -0.75 4.76 4.40 3kq6A1 ASN 21 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 3kq6A1 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 3kq6A1 ASN 21 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 3kq6A1 ASN 21 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72