============================================================================= 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 13.587 33.596 37.468 -99.200 -91.000 TYR 19 0.840 14.577 40.178 28.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9insA1 GLY 1 HA2 0.11 0.07 0.15 -0.51 4.01 3.83 9insA1 GLY 1 HA3 0.04 -0.04 0.19 -0.51 4.01 3.69 9insA1 ILE 2 H -0.11 0.17 0.09 -0.55 8.25 7.85 9insA1 ILE 2 HA -0.08 0.10 0.36 -0.75 4.18 3.82 9insA1 ILE 2 HB -1.09 0.08 0.08 -0.04 1.89 0.92 9insA1 ILE 2 HG12 -0.18 -0.05 -0.07 -0.04 1.49 1.14 9insA1 ILE 2 HG13 -0.27 0.02 -0.00 -0.04 1.21 0.91 9insA1 ILE 2 HG23 -0.24 0.01 -0.01 -0.04 0.93 0.65 9insA1 ILE 2 HD13 -0.41 0.02 -0.02 -0.04 0.88 0.42 9insA1 VAL 3 H -0.06 0.14 -0.13 -0.55 8.24 7.64 9insA1 VAL 3 HA -0.04 0.08 0.51 -0.75 4.13 3.93 9insA1 VAL 3 HB -0.02 0.02 0.08 -0.04 2.12 2.15 9insA1 VAL 3 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 9insA1 VAL 3 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 9insA1 GLU 4 H -0.01 0.21 -0.20 -0.55 8.60 8.06 9insA1 GLU 4 HA -0.00 0.01 0.40 -0.75 4.29 3.95 9insA1 GLU 4 HB2 0.01 0.20 0.04 -0.04 2.09 2.30 9insA1 GLU 4 HB3 0.01 0.00 -0.00 -0.04 1.99 1.96 9insA1 GLU 4 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 9insA1 GLU 4 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 9insA1 GLN 5 H 0.01 0.37 -0.20 -0.55 8.47 8.11 9insA1 GLN 5 HA 0.02 0.13 0.56 -0.75 4.36 4.31 9insA1 GLN 5 HB2 0.06 0.01 -0.02 -0.04 2.15 2.15 9insA1 GLN 5 HB3 0.06 -0.05 -0.01 -0.04 2.02 1.97 9insA1 GLN 5 HG2 0.06 0.27 0.00 -0.04 2.40 2.69 9insA1 GLN 5 HG3 0.08 -0.05 -0.06 -0.04 2.39 2.32 9insA1 GLN 5 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 9insA1 GLN 5 HE22 0.03 0.08 -0.06 -0.04 7.69 7.71 9insA1 CYS 6 H -0.01 0.34 -0.11 -0.55 8.50 8.17 9insA1 CYS 6 HA 0.01 0.21 0.81 -0.75 4.58 4.85 9insA1 CYS 6 HB2 -0.03 0.16 0.07 -0.04 2.97 3.12 9insA1 CYS 6 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.90 9insA1 CYS 7 H -0.01 0.33 0.13 -0.55 8.50 8.40 9insA1 CYS 7 HA -0.01 0.12 0.79 -0.75 4.58 4.73 9insA1 CYS 7 HB2 -0.02 -0.07 0.07 -0.04 2.97 2.91 9insA1 CYS 7 HB3 -0.02 0.09 0.32 -0.04 2.97 3.32 9insA1 THR 8 H -0.01 0.56 0.26 -0.55 8.28 8.55 9insA1 THR 8 HA -0.00 0.01 0.44 -0.75 4.39 4.09 9insA1 THR 8 HB -0.00 0.02 0.21 -0.04 4.32 4.51 9insA1 THR 8 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 9insA1 SER 9 H 0.00 0.09 -0.42 -0.55 8.46 7.58 9insA1 SER 9 HA 0.00 0.09 0.62 -0.75 4.49 4.45 9insA1 SER 9 HB2 0.00 -0.11 0.13 -0.04 3.95 3.93 9insA1 SER 9 HB3 0.00 -0.02 -0.11 -0.04 3.93 3.77 9insA1 ILE 10 H 0.00 0.04 0.09 -0.55 8.25 7.83 9insA1 ILE 10 HA 0.01 0.08 0.56 -0.75 4.18 4.07 9insA1 ILE 10 HB 0.01 -0.04 0.16 -0.04 1.89 1.97 9insA1 ILE 10 HG12 0.00 0.05 -0.01 -0.04 1.49 1.48 9insA1 ILE 10 HG13 0.00 -0.04 0.04 -0.04 1.21 1.17 9insA1 ILE 10 HG23 0.01 0.04 -0.01 -0.04 0.93 0.93 9insA1 ILE 10 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 9insA1 CYS 11 H 0.01 0.12 0.24 -0.55 8.50 8.33 9insA1 CYS 11 HA 0.03 0.17 0.54 -0.75 4.58 4.57 9insA1 CYS 11 HB2 0.01 0.25 0.28 -0.04 2.97 3.47 9insA1 CYS 11 HB3 0.02 -0.06 0.06 -0.04 2.97 2.94 9insA1 SER 12 H 0.06 0.23 0.22 -0.55 8.46 8.42 9insA1 SER 12 HA 0.04 0.16 0.64 -0.75 4.49 4.58 9insA1 SER 12 HB2 0.06 -0.02 0.12 -0.04 3.95 4.07 9insA1 SER 12 HB3 0.04 0.25 -0.26 -0.04 3.93 3.92 9insA1 LEU 13 H 0.06 0.23 0.16 -0.55 8.37 8.28 9insA1 LEU 13 HA 0.05 0.09 0.43 -0.75 4.35 4.17 9insA1 LEU 13 HB2 0.03 0.05 0.12 -0.04 1.64 1.81 9insA1 LEU 13 HB3 0.05 0.00 0.14 -0.04 1.64 1.79 9insA1 LEU 13 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 9insA1 LEU 13 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 9insA1 LEU 13 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 9insA1 TYR 14 H 0.18 0.08 -0.10 -0.55 8.29 7.90 9insA1 TYR 14 HA 0.01 0.10 0.35 -0.75 4.56 4.26 9insA1 TYR 14 HB2 0.01 0.00 0.09 -0.04 3.06 3.12 9insA1 TYR 14 HB3 0.01 0.00 0.05 -0.04 2.98 3.00 9insA1 TYR 14 HD2 0.00 -0.01 -0.26 -0.04 7.15 6.85 9insA1 TYR 14 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 9insA1 GLN 15 H 0.20 0.05 -0.32 -0.55 8.47 7.85 9insA1 GLN 15 HA 0.21 0.10 0.36 -0.75 4.36 4.28 9insA1 GLN 15 HB2 0.13 0.00 0.09 -0.04 2.15 2.33 9insA1 GLN 15 HB3 0.16 0.03 -0.07 -0.04 2.02 2.10 9insA1 GLN 15 HG2 0.17 0.01 -0.08 -0.04 2.40 2.45 9insA1 GLN 15 HG3 0.18 0.00 -0.00 -0.04 2.39 2.53 9insA1 GLN 15 HE21 0.03 0.04 -0.02 -0.04 6.97 6.99 9insA1 GLN 15 HE22 0.07 0.06 -0.04 -0.04 7.69 7.73 9insA1 LEU 16 H 0.11 0.42 -0.00 -0.55 8.37 8.35 9insA1 LEU 16 HA 0.20 0.03 0.40 -0.75 4.35 4.23 9insA1 LEU 16 HB2 0.06 0.03 0.16 -0.04 1.64 1.85 9insA1 LEU 16 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.64 9insA1 LEU 16 HG 0.06 0.00 0.05 -0.04 1.64 1.71 9insA1 LEU 16 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 9insA1 LEU 16 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 9insA1 GLU 17 H 0.02 0.62 -0.14 -0.55 8.60 8.55 9insA1 GLU 17 HA -0.00 -0.01 0.36 -0.75 4.29 3.88 9insA1 GLU 17 HB2 -0.11 0.11 0.11 -0.04 2.09 2.15 9insA1 GLU 17 HB3 -0.10 -0.00 0.06 -0.04 1.99 1.91 9insA1 GLU 17 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 9insA1 GLU 17 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 9insA1 ASN 18 H -0.04 0.34 -0.50 -0.55 8.53 7.79 9insA1 ASN 18 HA -0.17 0.04 0.45 -0.75 4.76 4.32 9insA1 ASN 18 HB2 -0.35 0.19 0.10 -0.04 2.88 2.78 9insA1 ASN 18 HB3 -0.40 -0.07 0.09 -0.04 2.79 2.37 9insA1 ASN 18 HD21 0.28 -0.09 -0.07 -0.04 7.03 7.11 9insA1 ASN 18 HD22 0.05 -0.03 0.03 -0.04 7.74 7.76 9insA1 TYR 19 H 0.10 0.64 -0.26 -0.55 8.29 8.22 9insA1 TYR 19 HA -0.00 0.15 0.81 -0.75 4.56 4.76 9insA1 TYR 19 HB2 0.00 0.06 0.10 -0.04 3.06 3.18 9insA1 TYR 19 HB3 0.00 -0.09 0.14 -0.04 2.98 3.00 9insA1 TYR 19 HD2 0.01 0.08 0.05 -0.04 7.15 7.25 9insA1 TYR 19 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 9insA1 CYS 20 H 0.01 0.30 -0.21 -0.55 8.50 8.06 9insA1 CYS 20 HA 0.04 -0.02 0.52 -0.75 4.58 4.36 9insA1 CYS 20 HB2 -0.01 0.13 0.07 -0.04 2.97 3.11 9insA1 CYS 20 HB3 0.00 -0.03 0.06 -0.04 2.97 2.96 9insA1 ASN 21 H 0.01 0.02 0.07 -0.55 8.53 8.09 9insA1 ASN 21 HA 0.00 0.21 0.34 -0.75 4.76 4.55 9insA1 ASN 21 HB2 0.00 -0.03 0.09 -0.04 2.88 2.91 9insA1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 9insA1 ASN 21 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 9insA1 ASN 21 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72