============================================================================= 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 -22.116 7.789 3.280 -99.200 -91.000 TYR 19 0.840 -11.834 16.744 5.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4insA1 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.75 4insA1 GLY 1 HA3 0.02 -0.02 0.21 -0.51 4.01 3.71 4insA1 ILE 2 H -0.03 0.18 0.09 -0.55 8.25 7.93 4insA1 ILE 2 HA -0.05 0.06 0.29 -0.75 4.18 3.73 4insA1 ILE 2 HB -0.34 0.05 0.11 -0.04 1.89 1.67 4insA1 ILE 2 HG12 -0.27 0.06 -0.08 -0.04 1.49 1.16 4insA1 ILE 2 HG13 -0.17 -0.01 -0.11 -0.04 1.21 0.88 4insA1 ILE 2 HG23 -0.83 0.02 -0.02 -0.04 0.93 0.06 4insA1 ILE 2 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 4insA1 VAL 3 H -0.13 0.13 -0.08 -0.55 8.24 7.61 4insA1 VAL 3 HA -0.09 0.08 0.35 -0.75 4.13 3.71 4insA1 VAL 3 HB -0.06 -0.00 0.01 -0.04 2.12 2.03 4insA1 VAL 3 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 4insA1 VAL 3 HG23 -0.11 0.00 0.02 -0.04 0.95 0.82 4insA1 GLU 4 H -0.04 0.18 -0.27 -0.55 8.60 7.93 4insA1 GLU 4 HA -0.02 0.07 0.60 -0.75 4.29 4.18 4insA1 GLU 4 HB2 -0.01 0.25 0.09 -0.04 2.09 2.38 4insA1 GLU 4 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.91 4insA1 GLU 4 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 4insA1 GLU 4 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 4insA1 GLN 5 H -0.02 0.66 -0.02 -0.55 8.47 8.55 4insA1 GLN 5 HA -0.01 -0.02 0.40 -0.75 4.36 3.98 4insA1 GLN 5 HB2 -0.00 0.08 0.03 -0.04 2.15 2.22 4insA1 GLN 5 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 4insA1 GLN 5 HG2 0.00 0.05 -0.17 -0.04 2.40 2.24 4insA1 GLN 5 HG3 0.01 -0.03 0.03 -0.04 2.39 2.35 4insA1 GLN 5 HE21 0.03 -0.13 0.04 -0.04 6.97 6.87 4insA1 GLN 5 HE22 0.02 0.31 0.12 -0.04 7.69 8.09 4insA1 CYS 6 H -0.03 0.61 -0.24 -0.55 8.50 8.29 4insA1 CYS 6 HA -0.01 -0.05 0.12 -0.75 4.58 3.89 4insA1 CYS 6 HB2 -0.04 0.08 0.02 -0.04 2.97 2.99 4insA1 CYS 6 HB3 -0.03 -0.02 -0.09 -0.04 2.97 2.79 4insA1 CYS 7 H -0.02 0.22 -0.45 -0.55 8.50 7.70 4insA1 CYS 7 HA -0.01 0.10 0.58 -0.75 4.58 4.49 4insA1 CYS 7 HB2 -0.02 -0.02 0.08 -0.04 2.97 2.98 4insA1 CYS 7 HB3 -0.02 0.03 0.15 -0.04 2.97 3.09 4insA1 THR 8 H -0.01 0.69 0.09 -0.55 8.28 8.51 4insA1 THR 8 HA -0.01 0.09 0.48 -0.75 4.39 4.20 4insA1 THR 8 HB -0.00 -0.05 0.04 -0.04 4.32 4.26 4insA1 THR 8 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 4insA1 SER 9 H -0.00 0.31 -0.13 -0.55 8.46 8.09 4insA1 SER 9 HA 0.00 0.05 0.58 -0.75 4.49 4.37 4insA1 SER 9 HB2 0.00 -0.06 -0.04 -0.04 3.95 3.81 4insA1 SER 9 HB3 0.00 0.16 0.22 -0.04 3.93 4.26 4insA1 ILE 10 H 0.00 0.22 0.21 -0.55 8.25 8.14 4insA1 ILE 10 HA 0.00 0.29 0.76 -0.75 4.18 4.48 4insA1 ILE 10 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 4insA1 ILE 10 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.36 4insA1 ILE 10 HG13 0.01 -0.06 -0.22 -0.04 1.21 0.91 4insA1 ILE 10 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 4insA1 ILE 10 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 4insA1 CYS 11 H 0.01 0.38 0.24 -0.55 8.50 8.58 4insA1 CYS 11 HA 0.02 0.07 0.67 -0.75 4.58 4.59 4insA1 CYS 11 HB2 0.02 -0.08 0.09 -0.04 2.97 2.96 4insA1 CYS 11 HB3 0.00 0.10 -0.26 -0.04 2.97 2.77 4insA1 SER 12 H 0.05 0.13 0.20 -0.55 8.46 8.29 4insA1 SER 12 HA 0.05 0.31 0.91 -0.75 4.49 5.00 4insA1 SER 12 HB2 0.18 -0.01 0.18 -0.04 3.95 4.25 4insA1 SER 12 HB3 0.09 0.14 0.06 -0.04 3.93 4.18 4insA1 LEU 13 H 0.01 0.25 0.19 -0.55 8.37 8.26 4insA1 LEU 13 HA -0.05 0.12 0.51 -0.75 4.35 4.18 4insA1 LEU 13 HB2 -0.26 -0.00 0.08 -0.04 1.64 1.42 4insA1 LEU 13 HB3 -0.18 0.06 0.04 -0.04 1.64 1.51 4insA1 LEU 13 HG -0.05 -0.01 0.10 -0.04 1.64 1.64 4insA1 LEU 13 HD13 -0.07 0.02 0.02 -0.04 0.93 0.85 4insA1 LEU 13 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.81 4insA1 TYR 14 H 0.13 0.06 -0.16 -0.55 8.29 7.77 4insA1 TYR 14 HA 0.02 0.17 0.55 -0.75 4.56 4.55 4insA1 TYR 14 HB2 0.01 -0.02 0.05 -0.04 3.06 3.06 4insA1 TYR 14 HB3 0.01 0.08 0.05 -0.04 2.98 3.08 4insA1 TYR 14 HD2 0.01 -0.02 0.05 -0.04 7.15 7.14 4insA1 TYR 14 HE2 0.01 0.03 0.01 -0.04 6.85 6.85 4insA1 GLN 15 H 0.13 0.07 -0.28 -0.55 8.47 7.84 4insA1 GLN 15 HA 0.11 0.10 0.40 -0.75 4.36 4.22 4insA1 GLN 15 HB2 0.08 0.07 0.15 -0.04 2.15 2.40 4insA1 GLN 15 HB3 0.11 0.03 0.04 -0.04 2.02 2.16 4insA1 GLN 15 HG2 0.08 0.07 0.03 -0.04 2.40 2.54 4insA1 GLN 15 HG3 0.09 -0.10 0.04 -0.04 2.39 2.39 4insA1 GLN 15 HE21 0.04 0.07 0.03 -0.04 6.97 7.07 4insA1 GLN 15 HE22 0.05 0.02 0.02 -0.04 7.69 7.73 4insA1 LEU 16 H 0.06 0.31 -0.16 -0.55 8.37 8.03 4insA1 LEU 16 HA 0.17 0.03 0.46 -0.75 4.35 4.26 4insA1 LEU 16 HB2 0.01 0.14 0.12 -0.04 1.64 1.86 4insA1 LEU 16 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.61 4insA1 LEU 16 HG 0.01 0.14 -0.00 -0.04 1.64 1.75 4insA1 LEU 16 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 4insA1 LEU 16 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 4insA1 GLU 17 H 0.04 0.33 -0.41 -0.55 8.60 8.01 4insA1 GLU 17 HA 0.03 0.02 0.41 -0.75 4.29 3.99 4insA1 GLU 17 HB2 0.04 0.28 0.14 -0.04 2.09 2.51 4insA1 GLU 17 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 4insA1 GLU 17 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.30 4insA1 GLU 17 HG3 -0.08 0.07 0.08 -0.04 2.34 2.36 4insA1 ASN 18 H 0.09 0.42 -0.64 -0.55 8.53 7.85 4insA1 ASN 18 HA -0.09 0.10 0.41 -0.75 4.76 4.43 4insA1 ASN 18 HB2 -0.19 0.04 0.09 -0.04 2.88 2.79 4insA1 ASN 18 HB3 -0.22 -0.04 0.14 -0.04 2.79 2.64 4insA1 ASN 18 HD21 0.04 -0.07 0.04 -0.04 7.03 6.99 4insA1 ASN 18 HD22 0.04 -0.02 0.07 -0.04 7.74 7.79 4insA1 TYR 19 H 0.15 0.53 -0.31 -0.55 8.29 8.10 4insA1 TYR 19 HA 0.00 0.10 0.69 -0.75 4.56 4.59 4insA1 TYR 19 HB2 -0.00 0.14 0.10 -0.04 3.06 3.25 4insA1 TYR 19 HB3 -0.00 -0.07 0.11 -0.04 2.98 2.98 4insA1 TYR 19 HD2 0.00 0.08 0.06 -0.04 7.15 7.25 4insA1 TYR 19 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.81 4insA1 CYS 20 H 0.02 0.32 -0.23 -0.55 8.50 8.06 4insA1 CYS 20 HA 0.03 -0.00 0.52 -0.75 4.58 4.38 4insA1 CYS 20 HB2 0.00 0.09 0.04 -0.04 2.97 3.06 4insA1 CYS 20 HB3 0.01 -0.03 0.09 -0.04 2.97 2.99 4insA1 ASN 21 H 0.01 0.04 0.07 -0.55 8.53 8.10 4insA1 ASN 21 HA -0.01 0.20 0.41 -0.75 4.76 4.61 4insA1 ASN 21 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 4insA1 ASN 21 HB3 0.00 0.00 0.07 -0.04 2.79 2.83 4insA1 ASN 21 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 4insA1 ASN 21 HD22 0.01 0.01 0.02 -0.04 7.74 7.74