============================================================================= 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 34.583 6.938 -17.827 -99.200 -91.000 HIS 8 0.900 29.056 14.148 -20.643 -99.200 -91.000 TYR 14 0.840 18.240 16.050 -3.845 -99.200 -91.000 TYR 19 0.840 27.979 7.431 -8.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kq6C1 GLY 1 HA2 0.02 0.03 0.21 -0.51 4.01 3.76 3kq6C1 GLY 1 HA3 -0.10 -0.05 0.17 -0.51 4.01 3.52 3kq6C1 ILE 2 H -0.22 0.18 0.11 -0.55 8.25 7.77 3kq6C1 ILE 2 HA -0.67 0.11 0.40 -0.75 4.18 3.27 3kq6C1 ILE 2 HB -1.10 0.07 0.13 -0.04 1.89 0.95 3kq6C1 ILE 2 HG12 -0.35 -0.02 -0.10 -0.04 1.49 0.99 3kq6C1 ILE 2 HG13 -1.00 0.01 0.08 -0.04 1.21 0.26 3kq6C1 ILE 2 HG23 -0.23 0.01 0.01 -0.04 0.93 0.69 3kq6C1 ILE 2 HD13 -0.25 0.02 0.01 -0.04 0.88 0.61 3kq6C1 VAL 3 H -0.18 0.08 -0.19 -0.55 8.24 7.40 3kq6C1 VAL 3 HA -0.07 0.11 0.40 -0.75 4.13 3.81 3kq6C1 VAL 3 HB -0.20 -0.02 0.05 -0.04 2.12 1.91 3kq6C1 VAL 3 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.80 3kq6C1 VAL 3 HG23 -0.10 0.01 0.01 -0.04 0.95 0.83 3kq6C1 HIS 4 H -0.10 0.11 -0.20 -0.55 8.41 7.68 3kq6C1 HIS 4 HA 0.02 0.06 0.38 -0.75 4.63 4.34 3kq6C1 HIS 4 HB2 0.00 0.17 0.08 -0.04 3.26 3.48 3kq6C1 HIS 4 HB3 0.01 0.02 -0.01 -0.04 3.20 3.17 3kq6C1 HIS 4 HD2 0.01 0.00 -0.11 -0.04 6.97 6.83 3kq6C1 HIS 4 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 3kq6C1 GLN 5 H 0.05 0.36 -0.25 -0.55 8.47 8.09 3kq6C1 GLN 5 HA 0.03 0.14 0.71 -0.75 4.36 4.48 3kq6C1 GLN 5 HB2 0.09 0.02 0.04 -0.04 2.15 2.26 3kq6C1 GLN 5 HB3 0.10 0.02 0.10 -0.04 2.02 2.19 3kq6C1 GLN 5 HG2 0.07 0.03 -0.45 -0.04 2.40 2.01 3kq6C1 GLN 5 HG3 0.04 -0.03 -0.01 -0.04 2.39 2.36 3kq6C1 GLN 5 HE21 0.08 -0.02 -0.03 -0.04 6.97 6.96 3kq6C1 GLN 5 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.65 3kq6C1 CYS 6 H -0.01 0.53 0.04 -0.55 8.50 8.51 3kq6C1 CYS 6 HA 0.05 0.32 0.64 -0.75 4.58 4.84 3kq6C1 CYS 6 HB2 -0.07 0.17 0.14 -0.04 2.97 3.18 3kq6C1 CYS 6 HB3 -0.00 -0.08 0.15 -0.04 2.97 3.00 3kq6C1 CYS 7 H 0.06 0.40 -0.18 -0.55 8.50 8.23 3kq6C1 CYS 7 HA 0.03 0.15 0.83 -0.75 4.58 4.83 3kq6C1 CYS 7 HB2 0.06 0.22 0.08 -0.04 2.97 3.28 3kq6C1 CYS 7 HB3 0.03 -0.06 0.09 -0.04 2.97 2.98 3kq6C1 HIS 8 H 0.16 0.11 -0.35 -0.55 8.41 7.78 3kq6C1 HIS 8 HA 0.01 0.07 0.64 -0.75 4.63 4.60 3kq6C1 HIS 8 HB2 0.01 -0.01 0.09 -0.04 3.26 3.32 3kq6C1 HIS 8 HB3 0.03 0.16 0.16 -0.04 3.20 3.50 3kq6C1 HIS 8 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.91 3kq6C1 HIS 8 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.60 3kq6C1 SER 9 H 0.18 0.40 0.04 -0.55 8.46 8.53 3kq6C1 SER 9 HA 0.13 0.11 0.76 -0.75 4.49 4.74 3kq6C1 SER 9 HB2 0.09 0.07 0.00 -0.04 3.95 4.07 3kq6C1 SER 9 HB3 0.10 -0.04 0.05 -0.04 3.93 4.00 3kq6C1 ILE 10 H 0.06 0.08 0.09 -0.55 8.25 7.92 3kq6C1 ILE 10 HA 0.04 0.14 0.44 -0.75 4.18 4.05 3kq6C1 ILE 10 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 3kq6C1 ILE 10 HG12 0.02 0.06 0.00 -0.04 1.49 1.54 3kq6C1 ILE 10 HG13 0.03 -0.01 0.05 -0.04 1.21 1.24 3kq6C1 ILE 10 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 3kq6C1 ILE 10 HD13 0.02 -0.01 0.00 -0.04 0.88 0.86 3kq6C1 CYS 11 H 0.04 0.24 0.24 -0.55 8.50 8.46 3kq6C1 CYS 11 HA 0.06 0.12 0.87 -0.75 4.58 4.88 3kq6C1 CYS 11 HB2 0.05 0.01 0.16 -0.04 2.97 3.15 3kq6C1 CYS 11 HB3 0.09 -0.04 -0.06 -0.04 2.97 2.91 3kq6C1 SER 12 H 0.07 0.12 0.13 -0.55 8.46 8.23 3kq6C1 SER 12 HA 0.04 0.21 0.55 -0.75 4.49 4.54 3kq6C1 SER 12 HB2 0.15 -0.02 0.17 -0.04 3.95 4.20 3kq6C1 SER 12 HB3 0.10 0.14 0.09 -0.04 3.93 4.22 3kq6C1 LEU 13 H -0.04 0.20 0.17 -0.55 8.37 8.15 3kq6C1 LEU 13 HA -0.07 0.12 0.38 -0.75 4.35 4.03 3kq6C1 LEU 13 HB2 -0.15 0.07 0.14 -0.04 1.64 1.66 3kq6C1 LEU 13 HB3 -0.39 -0.05 0.16 -0.04 1.64 1.32 3kq6C1 LEU 13 HG -0.19 0.01 -0.02 -0.04 1.64 1.40 3kq6C1 LEU 13 HD13 -0.17 0.02 0.00 -0.04 0.93 0.74 3kq6C1 LEU 13 HD23 -0.75 0.02 -0.30 -0.04 0.89 -0.19 3kq6C1 TYR 14 H -0.12 0.05 -0.22 -0.55 8.29 7.45 3kq6C1 TYR 14 HA 0.01 0.11 0.37 -0.75 4.56 4.29 3kq6C1 TYR 14 HB2 0.01 -0.05 0.04 -0.04 3.06 3.02 3kq6C1 TYR 14 HB3 0.00 0.08 0.01 -0.04 2.98 3.03 3kq6C1 TYR 14 HD2 0.01 -0.00 0.03 -0.04 7.15 7.14 3kq6C1 TYR 14 HE2 0.00 0.03 0.01 -0.04 6.85 6.85 3kq6C1 GLN 15 H 0.12 0.03 -0.26 -0.55 8.47 7.81 3kq6C1 GLN 15 HA 0.06 0.11 0.48 -0.75 4.36 4.25 3kq6C1 GLN 15 HB2 0.09 -0.00 0.12 -0.04 2.15 2.32 3kq6C1 GLN 15 HB3 0.10 0.07 0.03 -0.04 2.02 2.17 3kq6C1 GLN 15 HG2 0.06 0.07 0.03 -0.04 2.40 2.53 3kq6C1 GLN 15 HG3 0.10 -0.11 0.06 -0.04 2.39 2.39 3kq6C1 GLN 15 HE21 0.05 0.10 0.03 -0.04 6.97 7.10 3kq6C1 GLN 15 HE22 0.04 0.01 0.02 -0.04 7.69 7.71 3kq6C1 LEU 16 H 0.06 0.55 -0.19 -0.55 8.37 8.24 3kq6C1 LEU 16 HA 0.27 0.03 0.39 -0.75 4.35 4.29 3kq6C1 LEU 16 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 3kq6C1 LEU 16 HB3 0.07 -0.04 0.00 -0.04 1.64 1.63 3kq6C1 LEU 16 HG 0.07 -0.00 -0.15 -0.04 1.64 1.51 3kq6C1 LEU 16 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 3kq6C1 LEU 16 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.89 3kq6C1 GLU 17 H 0.02 0.35 -0.43 -0.55 8.60 8.00 3kq6C1 GLU 17 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 3kq6C1 GLU 17 HB2 -0.02 0.02 0.11 -0.04 2.09 2.17 3kq6C1 GLU 17 HB3 0.02 0.20 0.08 -0.04 1.99 2.25 3kq6C1 GLU 17 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 3kq6C1 GLU 17 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.32 3kq6C1 ASN 18 H -0.07 0.37 -0.49 -0.55 8.53 7.79 3kq6C1 ASN 18 HA -0.13 0.05 0.41 -0.75 4.76 4.34 3kq6C1 ASN 18 HB2 -0.71 0.01 0.02 -0.04 2.88 2.16 3kq6C1 ASN 18 HB3 -0.30 -0.04 0.08 -0.04 2.79 2.49 3kq6C1 ASN 18 HD21 -0.03 -0.03 0.04 -0.04 7.03 6.97 3kq6C1 ASN 18 HD22 -0.07 -0.03 -0.03 -0.04 7.74 7.57 3kq6C1 TYR 19 H -0.02 0.40 -0.24 -0.55 8.29 7.87 3kq6C1 TYR 19 HA -0.00 0.13 0.61 -0.75 4.56 4.54 3kq6C1 TYR 19 HB2 -0.00 0.11 0.10 -0.04 3.06 3.23 3kq6C1 TYR 19 HB3 -0.01 -0.08 0.16 -0.04 2.98 3.01 3kq6C1 TYR 19 HD2 -0.00 0.05 0.05 -0.04 7.15 7.21 3kq6C1 TYR 19 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 3kq6C1 CYS 20 H 0.02 0.35 -0.50 -0.55 8.50 7.82 3kq6C1 CYS 20 HA 0.04 0.03 0.58 -0.75 4.58 4.48 3kq6C1 CYS 20 HB2 0.01 0.17 0.06 -0.04 2.97 3.17 3kq6C1 CYS 20 HB3 0.01 -0.12 0.05 -0.04 2.97 2.87 3kq6C1 ASN 21 H 0.02 0.08 0.06 -0.55 8.53 8.14 3kq6C1 ASN 21 HA 0.01 0.18 0.31 -0.75 4.76 4.51 3kq6C1 ASN 21 HB2 0.01 -0.02 0.11 -0.04 2.88 2.93 3kq6C1 ASN 21 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 3kq6C1 ASN 21 HD21 0.01 0.00 0.01 -0.04 7.03 7.02 3kq6C1 ASN 21 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72