============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 14 0.840 8.053 31.708 23.915 -99.200 -91.000 TYR 19 0.840 19.535 32.692 24.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uz9A1 GLY 1 HA2 0.10 0.07 0.16 -0.51 4.01 3.83 1uz9A1 GLY 1 HA3 0.03 -0.06 0.19 -0.51 4.01 3.67 1uz9A1 ILE 2 H -0.05 0.16 0.11 -0.55 8.25 7.92 1uz9A1 ILE 2 HA -0.06 0.11 0.12 -0.75 4.18 3.59 1uz9A1 ILE 2 HB -0.76 0.05 0.09 -0.04 1.89 1.23 1uz9A1 ILE 2 HG12 -0.26 -0.01 -0.05 -0.04 1.49 1.13 1uz9A1 ILE 2 HG13 -0.57 0.02 0.02 -0.04 1.21 0.64 1uz9A1 ILE 2 HG23 -0.20 0.01 -0.04 -0.04 0.93 0.66 1uz9A1 ILE 2 HD13 -0.64 0.01 -0.01 -0.04 0.88 0.20 1uz9A1 VAL 3 H -0.05 0.07 -0.13 -0.55 8.24 7.58 1uz9A1 VAL 3 HA -0.05 0.12 0.46 -0.75 4.13 3.91 1uz9A1 VAL 3 HB -0.02 -0.02 0.08 -0.04 2.12 2.11 1uz9A1 VAL 3 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 1uz9A1 VAL 3 HG23 -0.04 0.01 0.00 -0.04 0.95 0.87 1uz9A1 GLU 4 H -0.01 0.10 -0.15 -0.55 8.60 8.00 1uz9A1 GLU 4 HA 0.00 0.03 0.43 -0.75 4.29 3.99 1uz9A1 GLU 4 HB2 0.00 -0.07 0.09 -0.04 2.09 2.07 1uz9A1 GLU 4 HB3 0.01 0.25 0.08 -0.04 1.99 2.29 1uz9A1 GLU 4 HG2 0.01 0.03 -0.14 -0.04 2.34 2.20 1uz9A1 GLU 4 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1uz9A1 GLN 5 H 0.01 0.42 -0.27 -0.55 8.47 8.09 1uz9A1 GLN 5 HA 0.03 0.03 0.35 -0.75 4.36 4.02 1uz9A1 GLN 5 HB2 0.07 0.05 0.01 -0.04 2.15 2.25 1uz9A1 GLN 5 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 1uz9A1 GLN 5 HG2 0.12 -0.04 -0.08 -0.04 2.40 2.36 1uz9A1 GLN 5 HG3 0.07 0.00 -0.26 -0.04 2.39 2.16 1uz9A1 GLN 5 HE21 0.03 -0.03 0.03 -0.04 6.97 6.95 1uz9A1 GLN 5 HE22 0.04 0.04 0.04 -0.04 7.69 7.77 1uz9A1 CYS 6 H -0.01 0.33 -0.18 -0.55 8.50 8.09 1uz9A1 CYS 6 HA 0.01 0.33 0.76 -0.75 4.58 4.93 1uz9A1 CYS 6 HB2 -0.04 0.12 0.08 -0.04 2.97 3.09 1uz9A1 CYS 6 HB3 -0.01 -0.10 0.13 -0.04 2.97 2.94 1uz9A1 CYS 7 H -0.01 0.38 0.03 -0.55 8.50 8.35 1uz9A1 CYS 7 HA -0.01 0.19 0.92 -0.75 4.58 4.93 1uz9A1 CYS 7 HB2 -0.01 0.14 0.10 -0.04 2.97 3.16 1uz9A1 CYS 7 HB3 -0.01 -0.05 0.10 -0.04 2.97 2.97 1uz9A1 THR 8 H 0.00 0.11 -0.08 -0.55 8.28 7.77 1uz9A1 THR 8 HA 0.00 0.18 0.92 -0.75 4.39 4.74 1uz9A1 THR 8 HB 0.01 0.00 0.11 -0.04 4.32 4.40 1uz9A1 THR 8 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1uz9A1 SER 9 H 0.01 0.15 0.04 -0.55 8.46 8.12 1uz9A1 SER 9 HA 0.01 0.14 0.86 -0.75 4.49 4.74 1uz9A1 SER 9 HB2 0.02 0.08 -0.01 -0.04 3.95 4.00 1uz9A1 SER 9 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1uz9A1 ILE 10 H 0.01 0.06 0.09 -0.55 8.25 7.86 1uz9A1 ILE 10 HA 0.01 0.17 0.40 -0.75 4.18 4.01 1uz9A1 ILE 10 HB 0.01 0.02 0.05 -0.04 1.89 1.94 1uz9A1 ILE 10 HG12 0.02 -0.05 -0.19 -0.04 1.49 1.23 1uz9A1 ILE 10 HG13 0.01 -0.01 0.09 -0.04 1.21 1.26 1uz9A1 ILE 10 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 1uz9A1 ILE 10 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1uz9A1 CYS 11 H 0.02 0.20 0.21 -0.55 8.50 8.38 1uz9A1 CYS 11 HA 0.04 0.13 0.89 -0.75 4.58 4.89 1uz9A1 CYS 11 HB2 0.03 0.01 0.10 -0.04 2.97 3.07 1uz9A1 CYS 11 HB3 0.06 -0.00 -0.04 -0.04 2.97 2.94 1uz9A1 SER 12 H 0.06 0.13 0.16 -0.55 8.46 8.26 1uz9A1 SER 12 HA 0.05 0.19 0.69 -0.75 4.49 4.67 1uz9A1 SER 12 HB2 0.08 -0.03 0.16 -0.04 3.95 4.12 1uz9A1 SER 12 HB3 0.06 0.15 0.13 -0.04 3.93 4.23 1uz9A1 LEU 13 H 0.06 0.21 0.18 -0.55 8.37 8.26 1uz9A1 LEU 13 HA 0.05 0.13 0.45 -0.75 4.35 4.23 1uz9A1 LEU 13 HB2 0.06 -0.01 0.12 -0.04 1.64 1.77 1uz9A1 LEU 13 HB3 0.04 0.05 0.08 -0.04 1.64 1.77 1uz9A1 LEU 13 HG 0.03 -0.02 0.12 -0.04 1.64 1.73 1uz9A1 LEU 13 HD13 0.03 0.02 0.03 -0.04 0.93 0.96 1uz9A1 LEU 13 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 1uz9A1 TYR 14 H 0.17 0.04 -0.22 -0.55 8.29 7.73 1uz9A1 TYR 14 HA 0.01 0.12 0.37 -0.75 4.56 4.31 1uz9A1 TYR 14 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 1uz9A1 TYR 14 HB3 0.01 -0.05 0.06 -0.04 2.98 2.96 1uz9A1 TYR 14 HD2 0.00 -0.02 -0.10 -0.04 7.15 6.99 1uz9A1 TYR 14 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.79 1uz9A1 GLN 15 H 0.15 0.01 -0.19 -0.55 8.47 7.90 1uz9A1 GLN 15 HA -0.03 0.08 0.47 -0.75 4.36 4.13 1uz9A1 GLN 15 HB2 0.09 -0.04 0.14 -0.04 2.15 2.30 1uz9A1 GLN 15 HB3 0.10 0.07 -0.13 -0.04 2.02 2.02 1uz9A1 GLN 15 HG2 0.07 0.05 0.05 -0.04 2.40 2.52 1uz9A1 GLN 15 HG3 0.13 -0.05 0.05 -0.04 2.39 2.48 1uz9A1 GLN 15 HE21 0.05 0.10 0.00 -0.04 6.97 7.09 1uz9A1 GLN 15 HE22 0.06 -0.00 -0.00 -0.04 7.69 7.71 1uz9A1 LEU 16 H 0.06 0.37 -0.30 -0.55 8.37 7.94 1uz9A1 LEU 16 HA 0.27 0.05 0.53 -0.75 4.35 4.44 1uz9A1 LEU 16 HB2 0.05 0.11 0.10 -0.04 1.64 1.86 1uz9A1 LEU 16 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 1uz9A1 LEU 16 HG 0.06 0.12 -0.10 -0.04 1.64 1.68 1uz9A1 LEU 16 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1uz9A1 LEU 16 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 1uz9A1 GLU 17 H -0.06 0.36 -0.29 -0.55 8.60 8.06 1uz9A1 GLU 17 HA -0.03 -0.01 0.42 -0.75 4.29 3.91 1uz9A1 GLU 17 HB2 -0.29 0.26 0.14 -0.04 2.09 2.16 1uz9A1 GLU 17 HB3 -0.15 -0.03 0.04 -0.04 1.99 1.80 1uz9A1 GLU 17 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 1uz9A1 GLU 17 HG3 -0.05 0.12 0.08 -0.04 2.34 2.45 1uz9A1 ASN 18 H -0.18 0.33 -0.51 -0.55 8.53 7.63 1uz9A1 ASN 18 HA -0.22 0.04 0.43 -0.75 4.76 4.25 1uz9A1 ASN 18 HB2 -0.66 0.07 0.05 -0.04 2.88 2.29 1uz9A1 ASN 18 HB3 -0.41 -0.04 0.06 -0.04 2.79 2.36 1uz9A1 ASN 18 HD21 -0.11 -0.09 0.05 -0.04 7.03 6.84 1uz9A1 ASN 18 HD22 -0.20 -0.01 0.05 -0.04 7.74 7.55 1uz9A1 TYR 19 H 0.03 0.45 -0.29 -0.55 8.29 7.93 1uz9A1 TYR 19 HA -0.03 0.14 0.63 -0.75 4.56 4.55 1uz9A1 TYR 19 HB2 -0.02 0.08 0.07 -0.04 3.06 3.14 1uz9A1 TYR 19 HB3 -0.02 -0.07 0.12 -0.04 2.98 2.97 1uz9A1 TYR 19 HD2 -0.02 0.09 0.07 -0.04 7.15 7.24 1uz9A1 TYR 19 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 1uz9A1 CYS 20 H 0.00 0.32 -0.32 -0.55 8.50 7.96 1uz9A1 CYS 20 HA 0.03 -0.02 0.47 -0.75 4.58 4.31 1uz9A1 CYS 20 HB2 -0.02 0.15 0.08 -0.04 2.97 3.13 1uz9A1 CYS 20 HB3 -0.00 -0.11 0.05 -0.04 2.97 2.87 1uz9A1 ASN 21 H 0.01 0.08 0.07 -0.55 8.53 8.14 1uz9A1 ASN 21 HA 0.00 0.18 0.25 -0.75 4.76 4.44 1uz9A1 ASN 21 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 1uz9A1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1uz9A1 ASN 21 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 1uz9A1 ASN 21 HD22 0.01 -0.02 0.04 -0.04 7.74 7.72