============================================================================= 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 13.800 21.989 -4.535 -99.200 -91.000 TYR 20 0.840 2.788 19.665 -7.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qiuC1 ARG 0 HA 0.04 -0.04 0.11 -0.75 4.34 3.69 2qiuC1 ARG 0 HB2 0.02 -0.05 0.01 -0.04 1.90 1.84 2qiuC1 ARG 0 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 2qiuC1 ARG 0 HG2 0.02 -0.01 0.00 -0.04 1.67 1.64 2qiuC1 ARG 0 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 2qiuC1 ARG 0 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 2qiuC1 ARG 0 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.16 2qiuC1 GLY 1 H 0.10 0.16 0.02 -0.55 8.43 8.16 2qiuC1 GLY 1 HA2 0.08 0.03 0.39 -0.51 4.01 4.00 2qiuC1 GLY 1 HA3 0.02 0.14 0.79 -0.51 4.01 4.45 2qiuC1 ILE 2 H -0.10 0.18 0.14 -0.55 8.25 7.92 2qiuC1 ILE 2 HA -0.27 0.16 0.27 -0.75 4.18 3.58 2qiuC1 ILE 2 HB -0.95 0.06 0.12 -0.04 1.89 1.07 2qiuC1 ILE 2 HG12 -0.28 -0.01 -0.12 -0.04 1.49 1.03 2qiuC1 ILE 2 HG13 -0.58 0.03 0.06 -0.04 1.21 0.67 2qiuC1 ILE 2 HG23 -0.19 0.01 0.06 -0.04 0.93 0.76 2qiuC1 ILE 2 HD13 -0.59 0.02 0.01 -0.04 0.88 0.28 2qiuC1 VAL 3 H -0.08 0.12 -0.08 -0.55 8.24 7.65 2qiuC1 VAL 3 HA -0.05 0.11 0.57 -0.75 4.13 4.01 2qiuC1 VAL 3 HB -0.03 0.05 0.01 -0.04 2.12 2.12 2qiuC1 VAL 3 HG13 -0.05 0.02 0.02 -0.04 0.97 0.92 2qiuC1 VAL 3 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 2qiuC1 GLU 4 H -0.01 0.16 -0.29 -0.55 8.60 7.91 2qiuC1 GLU 4 HA 0.00 0.03 0.54 -0.75 4.29 4.11 2qiuC1 GLU 4 HB2 0.00 -0.08 0.04 -0.04 2.09 2.02 2qiuC1 GLU 4 HB3 0.02 0.27 -0.13 -0.04 1.99 2.10 2qiuC1 GLU 4 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 2qiuC1 GLU 4 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2qiuC1 GLN 5 H 0.02 0.32 -0.38 -0.55 8.47 7.88 2qiuC1 GLN 5 HA 0.04 0.14 0.54 -0.75 4.36 4.33 2qiuC1 GLN 5 HB2 0.10 0.19 -0.04 -0.04 2.15 2.36 2qiuC1 GLN 5 HB3 0.13 -0.02 -0.08 -0.04 2.02 2.01 2qiuC1 GLN 5 HG2 0.09 -0.06 -0.03 -0.04 2.40 2.35 2qiuC1 GLN 5 HG3 0.06 0.02 0.02 -0.04 2.39 2.46 2qiuC1 GLN 5 HE21 0.05 -0.08 -0.01 -0.04 6.97 6.89 2qiuC1 GLN 5 HE22 0.06 0.10 -0.00 -0.04 7.69 7.80 2qiuC1 CYS 6 H 0.00 0.04 -0.27 -0.55 8.50 7.73 2qiuC1 CYS 6 HA 0.02 0.13 0.68 -0.75 4.58 4.66 2qiuC1 CYS 6 HB2 -0.03 0.18 0.10 -0.04 2.97 3.18 2qiuC1 CYS 6 HB3 -0.00 -0.03 -0.04 -0.04 2.97 2.86 2qiuC1 CYS 7 H -0.01 0.16 0.20 -0.55 8.50 8.30 2qiuC1 CYS 7 HA -0.01 0.18 0.81 -0.75 4.58 4.80 2qiuC1 CYS 7 HB2 -0.02 -0.05 0.09 -0.04 2.97 2.95 2qiuC1 CYS 7 HB3 -0.02 -0.04 0.31 -0.04 2.97 3.17 2qiuC1 THR 8 H -0.00 0.77 0.32 -0.55 8.28 8.81 2qiuC1 THR 8 HA -0.00 0.09 0.64 -0.75 4.39 4.36 2qiuC1 THR 8 HB 0.00 0.05 0.12 -0.04 4.32 4.45 2qiuC1 THR 8 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 2qiuC1 SER 9 H 0.01 -0.06 -0.81 -0.55 8.46 7.05 2qiuC1 SER 9 HA 0.01 0.13 0.59 -0.75 4.49 4.47 2qiuC1 SER 9 HB2 0.02 0.32 -0.27 -0.04 3.95 3.98 2qiuC1 SER 9 HB3 0.02 0.15 -0.10 -0.04 3.93 3.97 2qiuC1 ILE 10 H 0.02 0.19 0.08 -0.55 8.25 7.99 2qiuC1 ILE 10 HA 0.02 0.23 0.86 -0.75 4.18 4.53 2qiuC1 ILE 10 HB 0.02 -0.05 0.07 -0.04 1.89 1.88 2qiuC1 ILE 10 HG12 0.01 0.06 -0.06 -0.04 1.49 1.46 2qiuC1 ILE 10 HG13 0.01 -0.03 -0.56 -0.04 1.21 0.58 2qiuC1 ILE 10 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.75 2qiuC1 ILE 10 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2qiuC1 CYS 11 H 0.03 0.24 0.17 -0.55 8.50 8.39 2qiuC1 CYS 11 HA 0.04 0.13 0.92 -0.75 4.58 4.92 2qiuC1 CYS 11 HB2 0.07 -0.16 -0.13 -0.04 2.97 2.71 2qiuC1 CYS 11 HB3 0.06 0.25 -0.18 -0.04 2.97 3.06 2qiuC1 SER 12 H 0.05 0.13 0.03 -0.55 8.46 8.13 2qiuC1 SER 12 HA 0.04 0.22 0.61 -0.75 4.49 4.59 2qiuC1 SER 12 HB2 0.04 0.12 0.06 -0.04 3.95 4.13 2qiuC1 SER 12 HB3 0.07 -0.05 -0.00 -0.04 3.93 3.90 2qiuC1 LEU 13 H 0.05 0.21 0.14 -0.55 8.37 8.22 2qiuC1 LEU 13 HA 0.02 0.13 0.52 -0.75 4.35 4.27 2qiuC1 LEU 13 HB2 0.03 0.05 -0.01 -0.04 1.64 1.67 2qiuC1 LEU 13 HB3 0.02 0.08 0.14 -0.04 1.64 1.83 2qiuC1 LEU 13 HG 0.05 -0.06 0.19 -0.04 1.64 1.78 2qiuC1 LEU 13 HD13 0.13 -0.09 0.04 -0.04 0.93 0.97 2qiuC1 LEU 13 HD23 0.04 0.03 0.04 -0.04 0.89 0.96 2qiuC1 TYR 14 H 0.16 0.12 -0.21 -0.55 8.29 7.81 2qiuC1 TYR 14 HA -0.00 0.14 0.76 -0.75 4.56 4.70 2qiuC1 TYR 14 HB2 -0.00 -0.03 0.08 -0.04 3.06 3.06 2qiuC1 TYR 14 HB3 -0.01 0.06 0.18 -0.04 2.98 3.17 2qiuC1 TYR 14 HD2 -0.01 -0.01 0.00 -0.04 7.15 7.08 2qiuC1 TYR 14 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.79 2qiuC1 GLN 15 H 0.05 0.18 -0.55 -0.55 8.47 7.60 2qiuC1 GLN 15 HA 0.04 0.17 0.33 -0.75 4.36 4.15 2qiuC1 GLN 15 HB2 0.07 -0.11 0.04 -0.04 2.15 2.11 2qiuC1 GLN 15 HB3 0.08 0.09 0.10 -0.04 2.02 2.25 2qiuC1 GLN 15 HG2 0.06 0.14 0.19 -0.04 2.40 2.76 2qiuC1 GLN 15 HG3 0.07 -0.15 -0.17 -0.04 2.39 2.09 2qiuC1 GLN 15 HE21 0.03 0.04 0.05 -0.04 6.97 7.05 2qiuC1 GLN 15 HE22 0.04 -0.00 0.06 -0.04 7.69 7.74 2qiuC1 LEU 16 H 0.03 0.08 0.04 -0.55 8.37 7.96 2qiuC1 LEU 16 HA 0.24 0.20 0.85 -0.75 4.35 4.90 2qiuC1 LEU 16 HB2 0.03 0.08 0.13 -0.04 1.64 1.85 2qiuC1 LEU 16 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.63 2qiuC1 LEU 16 HG 0.07 0.03 -0.10 -0.04 1.64 1.60 2qiuC1 LEU 16 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2qiuC1 LEU 16 HD23 0.06 -0.00 0.03 -0.04 0.89 0.93 2qiuC1 GLU 17 H -0.10 0.32 0.22 -0.55 8.60 8.50 2qiuC1 GLU 17 HA -0.11 0.07 0.50 -0.75 4.29 4.00 2qiuC1 GLU 17 HB2 -0.57 -0.06 0.08 -0.04 2.09 1.50 2qiuC1 GLU 17 HB3 -0.38 0.03 0.10 -0.04 1.99 1.70 2qiuC1 GLU 17 HG2 -0.15 0.13 0.21 -0.04 2.34 2.49 2qiuC1 GLU 17 HG3 -0.37 -0.10 -0.08 -0.04 2.34 1.75 2qiuC1 ASN 18 H -0.17 0.02 -0.82 -0.55 8.53 7.01 2qiuC1 ASN 18 HA -0.21 0.12 0.41 -0.75 4.76 4.33 2qiuC1 ASN 18 HB2 -0.64 0.10 -0.17 -0.04 2.88 2.13 2qiuC1 ASN 18 HB3 -0.50 0.01 -0.02 -0.04 2.79 2.23 2qiuC1 ASN 18 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 2qiuC1 ASN 18 HD22 -0.13 0.07 -0.04 -0.04 7.74 7.59 2qiuC1 TYR 19 H -0.03 0.37 -0.41 -0.55 8.29 7.67 2qiuC1 TYR 19 HA -0.02 0.20 0.78 -0.75 4.56 4.77 2qiuC1 TYR 19 HB2 -0.02 0.08 0.03 -0.04 3.06 3.11 2qiuC1 TYR 19 HB3 -0.01 -0.05 0.12 -0.04 2.98 2.99 2qiuC1 TYR 19 HD2 -0.01 0.05 0.01 -0.04 7.15 7.16 2qiuC1 TYR 19 HE2 -0.00 0.08 -0.00 -0.04 6.85 6.88 2qiuC1 CYS 20 H -0.02 0.16 -0.24 -0.55 8.50 7.86 2qiuC1 CYS 20 HA 0.02 0.02 0.62 -0.75 4.58 4.49 2qiuC1 CYS 20 HB2 -0.04 0.12 0.05 -0.04 2.97 3.06 2qiuC1 CYS 20 HB3 -0.02 -0.02 0.05 -0.04 2.97 2.94 2qiuC1 ASN 21 H 0.00 0.04 0.05 -0.55 8.53 8.08 2qiuC1 ASN 21 HA 0.01 0.16 0.16 -0.75 4.76 4.32 2qiuC1 ASN 21 HB2 0.00 -0.02 0.09 -0.04 2.88 2.91 2qiuC1 ASN 21 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 2qiuC1 ASN 21 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 2qiuC1 ASN 21 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72