============================================================================= 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 15 0.840 -21.219 6.630 3.777 -99.200 -91.000 TYR 20 0.840 -11.322 14.880 7.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qiuA1 ARG 0 HA 0.04 -0.14 0.22 -0.75 4.34 3.71 2qiuA1 ARG 0 HB2 0.02 -0.00 0.05 -0.04 1.90 1.92 2qiuA1 ARG 0 HB3 0.05 0.05 -0.02 -0.04 1.80 1.84 2qiuA1 ARG 0 HG2 0.04 0.01 -0.04 -0.04 1.67 1.64 2qiuA1 ARG 0 HG3 0.04 -0.10 0.03 -0.04 1.67 1.59 2qiuA1 ARG 0 HD2 0.01 0.02 0.01 -0.04 3.22 3.23 2qiuA1 ARG 0 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 2qiuA1 GLY 1 H 0.05 0.02 0.07 -0.55 8.43 8.02 2qiuA1 GLY 1 HA2 0.08 0.08 0.24 -0.51 4.01 3.91 2qiuA1 GLY 1 HA3 0.04 -0.07 0.30 -0.51 4.01 3.77 2qiuA1 ILE 2 H -0.00 0.09 0.15 -0.55 8.25 7.94 2qiuA1 ILE 2 HA -0.26 0.26 0.54 -0.75 4.18 3.96 2qiuA1 ILE 2 HB -0.32 0.12 0.09 -0.04 1.89 1.73 2qiuA1 ILE 2 HG12 -0.24 0.01 -0.04 -0.04 1.49 1.18 2qiuA1 ILE 2 HG13 -0.25 -0.04 -0.32 -0.04 1.21 0.56 2qiuA1 ILE 2 HG23 -0.08 -0.04 0.15 -0.04 0.93 0.92 2qiuA1 ILE 2 HD13 -0.90 0.03 -0.02 -0.04 0.88 -0.05 2qiuA1 VAL 3 H -0.06 0.12 0.09 -0.55 8.24 7.85 2qiuA1 VAL 3 HA -0.05 0.11 0.23 -0.75 4.13 3.66 2qiuA1 VAL 3 HB -0.02 0.01 -0.01 -0.04 2.12 2.06 2qiuA1 VAL 3 HG13 -0.02 0.03 0.02 -0.04 0.97 0.95 2qiuA1 VAL 3 HG23 -0.04 0.00 0.07 -0.04 0.95 0.95 2qiuA1 GLU 4 H -0.01 -0.02 -0.69 -0.55 8.60 7.34 2qiuA1 GLU 4 HA 0.00 0.10 0.33 -0.75 4.29 3.96 2qiuA1 GLU 4 HB2 0.01 -0.05 -0.02 -0.04 2.09 1.99 2qiuA1 GLU 4 HB3 0.03 0.10 -0.07 -0.04 1.99 2.01 2qiuA1 GLU 4 HG2 0.02 0.03 -0.26 -0.04 2.34 2.09 2qiuA1 GLU 4 HG3 0.01 0.00 -0.03 -0.04 2.34 2.28 2qiuA1 GLN 5 H 0.03 0.38 -0.15 -0.55 8.47 8.17 2qiuA1 GLN 5 HA 0.02 0.09 0.85 -0.75 4.36 4.57 2qiuA1 GLN 5 HB2 0.05 -0.02 0.15 -0.04 2.15 2.29 2qiuA1 GLN 5 HB3 0.04 -0.02 -0.04 -0.04 2.02 1.95 2qiuA1 GLN 5 HG2 0.09 0.16 0.02 -0.04 2.40 2.64 2qiuA1 GLN 5 HG3 0.12 0.02 -0.04 -0.04 2.39 2.44 2qiuA1 GLN 5 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.93 2qiuA1 GLN 5 HE22 0.10 0.04 -0.04 -0.04 7.69 7.75 2qiuA1 CYS 6 H -0.01 0.10 -0.29 -0.55 8.50 7.76 2qiuA1 CYS 6 HA 0.01 0.12 0.58 -0.75 4.58 4.54 2qiuA1 CYS 6 HB2 -0.08 0.06 -0.05 -0.04 2.97 2.86 2qiuA1 CYS 6 HB3 -0.04 -0.06 0.14 -0.04 2.97 2.97 2qiuA1 CYS 7 H -0.01 0.06 -0.04 -0.55 8.50 7.95 2qiuA1 CYS 7 HA -0.01 0.21 0.90 -0.75 4.58 4.92 2qiuA1 CYS 7 HB2 -0.02 0.41 0.21 -0.04 2.97 3.53 2qiuA1 CYS 7 HB3 -0.01 -0.04 0.19 -0.04 2.97 3.06 2qiuA1 THR 8 H 0.00 -0.10 0.08 -0.55 8.28 7.70 2qiuA1 THR 8 HA 0.00 0.17 0.59 -0.75 4.39 4.40 2qiuA1 THR 8 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 2qiuA1 THR 8 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 2qiuA1 SER 9 H 0.01 -0.03 0.02 -0.55 8.46 7.92 2qiuA1 SER 9 HA 0.01 0.16 0.73 -0.75 4.49 4.64 2qiuA1 SER 9 HB2 0.02 0.10 -0.12 -0.04 3.95 3.92 2qiuA1 SER 9 HB3 0.02 0.02 0.00 -0.04 3.93 3.93 2qiuA1 ILE 10 H 0.02 0.13 0.04 -0.55 8.25 7.89 2qiuA1 ILE 10 HA 0.01 0.24 0.82 -0.75 4.18 4.50 2qiuA1 ILE 10 HB 0.01 0.02 -0.02 -0.04 1.89 1.87 2qiuA1 ILE 10 HG12 0.01 0.07 -0.00 -0.04 1.49 1.53 2qiuA1 ILE 10 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 2qiuA1 ILE 10 HG23 0.02 -0.02 0.06 -0.04 0.93 0.94 2qiuA1 ILE 10 HD13 0.02 -0.02 -0.38 -0.04 0.88 0.46 2qiuA1 CYS 11 H 0.02 0.25 0.16 -0.55 8.50 8.38 2qiuA1 CYS 11 HA 0.06 0.04 0.64 -0.75 4.58 4.56 2qiuA1 CYS 11 HB2 0.03 0.01 0.17 -0.04 2.97 3.13 2qiuA1 CYS 11 HB3 0.08 -0.05 -0.06 -0.04 2.97 2.90 2qiuA1 SER 12 H 0.08 0.12 0.24 -0.55 8.46 8.35 2qiuA1 SER 12 HA 0.05 0.20 0.60 -0.75 4.49 4.58 2qiuA1 SER 12 HB2 0.23 -0.02 0.20 -0.04 3.95 4.32 2qiuA1 SER 12 HB3 0.12 0.16 0.17 -0.04 3.93 4.34 2qiuA1 LEU 13 H -0.09 0.22 0.18 -0.55 8.37 8.13 2qiuA1 LEU 13 HA -0.11 0.14 0.43 -0.75 4.35 4.05 2qiuA1 LEU 13 HB2 -0.20 0.04 0.16 -0.04 1.64 1.59 2qiuA1 LEU 13 HB3 -0.69 -0.00 0.08 -0.04 1.64 0.98 2qiuA1 LEU 13 HG -0.16 0.01 0.10 -0.04 1.64 1.55 2qiuA1 LEU 13 HD13 -0.12 0.01 0.03 -0.04 0.93 0.81 2qiuA1 LEU 13 HD23 -0.35 0.01 -0.08 -0.04 0.89 0.43 2qiuA1 TYR 14 H 0.02 -0.03 -0.41 -0.55 8.29 7.32 2qiuA1 TYR 14 HA 0.01 0.19 0.59 -0.75 4.56 4.60 2qiuA1 TYR 14 HB2 0.01 -0.01 -0.01 -0.04 3.06 3.01 2qiuA1 TYR 14 HB3 0.00 0.09 0.03 -0.04 2.98 3.06 2qiuA1 TYR 14 HD2 0.01 -0.00 0.01 -0.04 7.15 7.12 2qiuA1 TYR 14 HE2 0.00 0.03 0.00 -0.04 6.85 6.85 2qiuA1 GLN 15 H 0.14 -0.03 -0.11 -0.55 8.47 7.92 2qiuA1 GLN 15 HA 0.07 0.15 0.62 -0.75 4.36 4.45 2qiuA1 GLN 15 HB2 0.10 -0.09 0.20 -0.04 2.15 2.32 2qiuA1 GLN 15 HB3 0.12 0.11 0.01 -0.04 2.02 2.22 2qiuA1 GLN 15 HG2 0.06 0.09 0.06 -0.04 2.40 2.58 2qiuA1 GLN 15 HG3 0.09 -0.08 0.05 -0.04 2.39 2.41 2qiuA1 GLN 15 HE21 0.04 0.04 0.02 -0.04 6.97 7.03 2qiuA1 GLN 15 HE22 0.05 0.03 0.03 -0.04 7.69 7.76 2qiuA1 LEU 16 H 0.07 0.63 -0.12 -0.55 8.37 8.41 2qiuA1 LEU 16 HA 0.25 0.07 0.42 -0.75 4.35 4.34 2qiuA1 LEU 16 HB2 0.02 0.03 0.06 -0.04 1.64 1.70 2qiuA1 LEU 16 HB3 0.04 0.01 -0.11 -0.04 1.64 1.54 2qiuA1 LEU 16 HG 0.01 -0.02 -0.02 -0.04 1.64 1.58 2qiuA1 LEU 16 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 2qiuA1 LEU 16 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.75 2qiuA1 GLU 17 H 0.04 0.17 -0.54 -0.55 8.60 7.72 2qiuA1 GLU 17 HA 0.04 0.01 0.25 -0.75 4.29 3.83 2qiuA1 GLU 17 HB2 -0.01 0.21 0.21 -0.04 2.09 2.46 2qiuA1 GLU 17 HB3 0.03 0.08 0.02 -0.04 1.99 2.08 2qiuA1 GLU 17 HG2 0.01 0.02 0.10 -0.04 2.34 2.43 2qiuA1 GLU 17 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 2qiuA1 ASN 18 H -0.02 0.27 -0.68 -0.55 8.53 7.55 2qiuA1 ASN 18 HA -0.12 0.05 0.54 -0.75 4.76 4.47 2qiuA1 ASN 18 HB2 -0.45 0.21 0.06 -0.04 2.88 2.66 2qiuA1 ASN 18 HB3 -0.42 -0.02 0.08 -0.04 2.79 2.39 2qiuA1 ASN 18 HD21 -0.03 -0.10 0.05 -0.04 7.03 6.92 2qiuA1 ASN 18 HD22 -0.08 0.07 0.11 -0.04 7.74 7.80 2qiuA1 TYR 19 H 0.08 0.42 -0.38 -0.55 8.29 7.87 2qiuA1 TYR 19 HA 0.00 0.17 0.69 -0.75 4.56 4.67 2qiuA1 TYR 19 HB2 -0.00 0.11 0.08 -0.04 3.06 3.21 2qiuA1 TYR 19 HB3 -0.00 -0.10 0.13 -0.04 2.98 2.97 2qiuA1 TYR 19 HD2 0.00 0.06 0.05 -0.04 7.15 7.21 2qiuA1 TYR 19 HE2 0.01 0.04 -0.11 -0.04 6.85 6.75 2qiuA1 CYS 20 H 0.03 0.34 -0.26 -0.55 8.50 8.07 2qiuA1 CYS 20 HA 0.05 0.04 0.72 -0.75 4.58 4.63 2qiuA1 CYS 20 HB2 0.02 0.16 0.07 -0.04 2.97 3.17 2qiuA1 CYS 20 HB3 0.02 -0.10 0.04 -0.04 2.97 2.89 2qiuA1 ASN 21 H 0.02 0.04 0.05 -0.55 8.53 8.10 2qiuA1 ASN 21 HA 0.01 0.22 0.44 -0.75 4.76 4.67 2qiuA1 ASN 21 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 2qiuA1 ASN 21 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 2qiuA1 ASN 21 HD21 0.01 0.00 -0.01 -0.04 7.03 7.00 2qiuA1 ASN 21 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70