============================================================================= 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 -22.076 7.742 3.408 -99.200 -91.000 TYR 19 0.840 -11.846 16.648 5.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3insA1 GLY 1 HA2 0.02 -0.21 0.17 -0.51 4.01 3.48 3insA1 GLY 1 HA3 0.02 -0.20 0.19 -0.51 4.01 3.52 3insA1 ILE 2 HA -0.04 0.07 0.33 -0.75 4.18 3.78 3insA1 ILE 2 HB -0.20 -0.12 0.09 -0.04 1.89 1.62 3insA1 ILE 2 HG12 -0.18 0.05 -0.09 -0.04 1.49 1.23 3insA1 ILE 2 HG13 -0.12 0.09 -0.05 -0.04 1.21 1.09 3insA1 ILE 2 HG23 -0.67 0.04 0.00 -0.04 0.93 0.26 3insA1 ILE 2 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 3insA1 VAL 3 HA -0.10 -0.07 0.33 -0.75 4.13 3.54 3insA1 VAL 3 HB -0.06 0.02 0.00 -0.04 2.12 2.04 3insA1 VAL 3 HG13 -0.04 -0.08 -0.09 -0.04 0.97 0.72 3insA1 VAL 3 HG23 -0.11 -0.06 0.02 -0.04 0.95 0.76 3insA1 GLU 4 HA -0.02 -0.18 0.53 -0.75 4.29 3.86 3insA1 GLU 4 HB2 -0.01 0.31 0.09 -0.04 2.09 2.44 3insA1 GLU 4 HB3 -0.01 -0.23 0.04 -0.04 1.99 1.76 3insA1 GLU 4 HG2 -0.01 -0.21 0.01 -0.04 2.34 2.09 3insA1 GLU 4 HG3 -0.02 -0.09 -0.03 -0.04 2.34 2.17 3insA1 GLN 5 HA -0.00 -0.30 0.24 -0.75 4.36 3.55 3insA1 GLN 5 HB2 0.00 -0.28 0.04 -0.04 2.15 1.87 3insA1 GLN 5 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 3insA1 GLN 5 HG2 0.00 0.24 -0.14 -0.04 2.40 2.47 3insA1 GLN 5 HG3 0.01 -0.32 0.01 -0.04 2.39 2.06 3insA1 CYS 6 HA -0.01 -0.13 0.03 -0.75 4.58 3.72 3insA1 CYS 6 HB2 -0.04 0.11 0.02 -0.04 2.97 3.01 3insA1 CYS 6 HB3 -0.03 -0.26 -0.10 -0.04 2.97 2.54 3insA1 CYS 7 HA -0.01 -0.21 0.59 -0.75 4.58 4.19 3insA1 CYS 7 HB2 -0.02 -0.12 0.07 -0.04 2.97 2.86 3insA1 CYS 7 HB3 -0.02 0.12 0.13 -0.04 2.97 3.17 3insA1 THR 8 HA -0.00 -0.26 0.43 -0.75 4.39 3.81 3insA1 THR 8 HB -0.00 -0.28 0.02 -0.04 4.32 4.02 3insA1 THR 8 HG23 -0.01 -0.05 0.01 -0.04 1.22 1.13 3insA1 SER 9 HA 0.00 -0.15 0.93 -0.75 4.49 4.52 3insA1 SER 9 HB2 0.00 -0.30 -0.04 -0.04 3.95 3.57 3insA1 SER 9 HB3 0.00 0.41 0.23 -0.04 3.93 4.53 3insA1 ILE 10 HA 0.00 0.23 0.65 -0.75 4.18 4.32 3insA1 ILE 10 HB 0.01 0.13 0.10 -0.04 1.89 2.09 3insA1 ILE 10 HG12 0.01 -0.13 -0.04 -0.04 1.49 1.28 3insA1 ILE 10 HG13 0.01 0.04 -0.21 -0.04 1.21 1.01 3insA1 ILE 10 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 3insA1 ILE 10 HD13 0.01 -0.08 -0.06 -0.04 0.88 0.71 3insA1 CYS 11 HA 0.03 -0.01 0.63 -0.75 4.58 4.47 3insA1 CYS 11 HB2 0.02 0.04 0.07 -0.04 2.97 3.06 3insA1 CYS 11 HB3 0.00 0.19 -0.51 -0.04 2.97 2.62 3insA1 SER 12 HA 0.05 -0.01 0.77 -0.75 4.49 4.55 3insA1 SER 12 HB2 0.18 -0.08 0.19 -0.04 3.95 4.20 3insA1 SER 12 HB3 0.09 -0.16 0.05 -0.04 3.93 3.86 3insA1 LEU 13 HA -0.05 0.04 0.55 -0.75 4.35 4.15 3insA1 LEU 13 HB2 -0.32 -0.10 -0.00 -0.04 1.64 1.18 3insA1 LEU 13 HB3 -0.16 -0.05 0.04 -0.04 1.64 1.42 3insA1 LEU 13 HG -0.05 -0.06 0.11 -0.04 1.64 1.60 3insA1 LEU 13 HD13 -0.08 -0.05 0.02 -0.04 0.93 0.78 3insA1 LEU 13 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 3insA1 TYR 14 HA 0.02 -0.13 0.48 -0.75 4.56 4.17 3insA1 TYR 14 HB2 0.02 0.01 0.06 -0.04 3.06 3.11 3insA1 TYR 14 HB3 0.01 -0.04 -0.00 -0.04 2.98 2.91 3insA1 TYR 14 HD2 0.01 0.06 0.05 -0.04 7.15 7.23 3insA1 TYR 14 HE2 0.01 -0.07 0.01 -0.04 6.85 6.75 3insA1 GLN 15 HA 0.11 -0.17 0.53 -0.75 4.36 4.08 3insA1 GLN 15 HB2 0.09 0.32 0.20 -0.04 2.15 2.72 3insA1 GLN 15 HB3 0.11 -0.00 0.02 -0.04 2.02 2.10 3insA1 GLN 15 HG2 0.08 -0.17 0.03 -0.04 2.40 2.30 3insA1 GLN 15 HG3 0.09 -0.18 0.03 -0.04 2.39 2.29 3insA1 LEU 16 HA 0.17 -0.09 0.39 -0.75 4.35 4.06 3insA1 LEU 16 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 3insA1 LEU 16 HB3 0.03 -0.22 0.00 -0.04 1.64 1.42 3insA1 LEU 16 HG 0.02 0.31 0.02 -0.04 1.64 1.95 3insA1 LEU 16 HD13 -0.02 -0.09 -0.05 -0.04 0.93 0.73 3insA1 LEU 16 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3insA1 GLU 17 HA 0.03 -0.20 0.34 -0.75 4.29 3.70 3insA1 GLU 17 HB2 0.04 0.36 0.11 -0.04 2.09 2.56 3insA1 GLU 17 HB3 0.02 -0.23 -0.00 -0.04 1.99 1.73 3insA1 GLU 17 HG2 -0.03 -0.14 0.04 -0.04 2.34 2.17 3insA1 GLU 17 HG3 -0.07 0.23 0.10 -0.04 2.34 2.55 3insA1 ASN 18 HA -0.10 -0.16 0.52 -0.75 4.76 4.27 3insA1 ASN 18 HB2 -0.17 0.21 0.12 -0.04 2.88 3.00 3insA1 ASN 18 HB3 -0.24 -0.26 0.14 -0.04 2.79 2.39 3insA1 TYR 19 HA 0.00 -0.16 0.51 -0.75 4.56 4.16 3insA1 TYR 19 HB2 -0.00 0.31 0.10 -0.04 3.06 3.43 3insA1 TYR 19 HB3 -0.00 -0.26 0.08 -0.04 2.98 2.76 3insA1 TYR 19 HD2 0.00 0.11 0.06 -0.04 7.15 7.28 3insA1 TYR 19 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 3insA1 CYS 20 HA 0.04 -0.01 0.69 -0.75 4.58 4.55 3insA1 CYS 20 HB2 0.00 -0.09 -0.07 -0.04 2.97 2.77 3insA1 CYS 20 HB3 0.01 -0.16 0.10 -0.04 2.97 2.89 3insA1 ASN 21 HA -0.00 0.22 0.16 -0.75 4.76 4.38 3insA1 ASN 21 HB2 0.00 -0.04 0.10 -0.04 2.88 2.91 3insA1 ASN 21 HB3 0.00 -0.08 0.08 -0.04 2.79 2.75