============================================================================= 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 -19.947 12.974 4.503 -99.200 -91.000 TYR 19 0.840 -8.045 17.951 7.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA17 GLY 1 HA2 -0.02 0.03 0.20 -0.51 4.01 3.71 2aiyA17 GLY 1 HA3 -0.01 -0.07 0.16 -0.51 4.01 3.59 2aiyA17 ILE 2 H -0.09 0.18 0.11 -0.55 8.25 7.91 2aiyA17 ILE 2 HA -0.00 0.16 0.47 -0.75 4.18 4.05 2aiyA17 ILE 2 HB -0.50 0.08 0.11 -0.04 1.89 1.55 2aiyA17 ILE 2 HG12 -0.06 -0.01 -0.17 -0.04 1.49 1.21 2aiyA17 ILE 2 HG13 -0.10 0.02 0.07 -0.04 1.21 1.16 2aiyA17 ILE 2 HG23 -0.13 -0.00 0.06 -0.04 0.93 0.82 2aiyA17 ILE 2 HD13 -0.22 0.02 0.01 -0.04 0.88 0.64 2aiyA17 VAL 3 H -0.03 0.09 -0.08 -0.55 8.24 7.66 2aiyA17 VAL 3 HA -0.00 0.14 0.45 -0.75 4.13 3.97 2aiyA17 VAL 3 HB -0.01 -0.03 0.06 -0.04 2.12 2.10 2aiyA17 VAL 3 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 2aiyA17 VAL 3 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 2aiyA17 GLU 4 H -0.00 -0.00 -0.25 -0.55 8.60 7.80 2aiyA17 GLU 4 HA 0.01 0.06 0.32 -0.75 4.29 3.92 2aiyA17 GLU 4 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 2aiyA17 GLU 4 HB3 0.01 0.18 0.04 -0.04 1.99 2.18 2aiyA17 GLU 4 HG2 0.02 0.04 -0.20 -0.04 2.34 2.16 2aiyA17 GLU 4 HG3 0.01 -0.04 0.04 -0.04 2.34 2.30 2aiyA17 GLN 5 H 0.04 0.18 -0.59 -0.55 8.47 7.54 2aiyA17 GLN 5 HA 0.04 0.16 0.82 -0.75 4.36 4.63 2aiyA17 GLN 5 HB2 0.07 0.04 0.01 -0.04 2.15 2.22 2aiyA17 GLN 5 HB3 0.12 0.03 0.13 -0.04 2.02 2.25 2aiyA17 GLN 5 HG2 0.07 -0.04 -0.33 -0.04 2.40 2.06 2aiyA17 GLN 5 HG3 0.05 -0.02 -0.00 -0.04 2.39 2.37 2aiyA17 GLN 5 HE21 0.08 -0.01 -0.05 -0.04 6.97 6.94 2aiyA17 GLN 5 HE22 0.07 0.03 -0.04 -0.04 7.69 7.71 2aiyA17 CYS 6 H 0.07 0.65 0.14 -0.55 8.50 8.81 2aiyA17 CYS 6 HA 0.05 0.22 0.94 -0.75 4.58 5.03 2aiyA17 CYS 6 HB2 0.10 0.09 0.15 -0.04 2.97 3.26 2aiyA17 CYS 6 HB3 0.07 -0.10 0.23 -0.04 2.97 3.14 2aiyA17 CYS 7 H 0.02 0.32 -0.06 -0.55 8.50 8.24 2aiyA17 CYS 7 HA 0.01 0.20 0.94 -0.75 4.58 4.98 2aiyA17 CYS 7 HB2 0.01 -0.07 0.04 -0.04 2.97 2.91 2aiyA17 CYS 7 HB3 0.01 0.24 0.22 -0.04 2.97 3.40 2aiyA17 THR 8 H 0.02 0.10 -0.16 -0.55 8.28 7.68 2aiyA17 THR 8 HA 0.01 0.07 0.46 -0.75 4.39 4.17 2aiyA17 THR 8 HB 0.01 0.03 0.05 -0.04 4.32 4.37 2aiyA17 THR 8 HG23 0.02 0.02 -0.14 -0.04 1.22 1.07 2aiyA17 SER 9 H 0.01 0.20 -0.57 -0.55 8.46 7.55 2aiyA17 SER 9 HA 0.01 0.04 0.21 -0.75 4.49 3.99 2aiyA17 SER 9 HB2 0.01 0.23 -0.06 -0.04 3.95 4.08 2aiyA17 SER 9 HB3 0.01 0.02 -0.23 -0.04 3.93 3.68 2aiyA17 ILE 10 H 0.01 0.09 0.07 -0.55 8.25 7.87 2aiyA17 ILE 10 HA 0.01 0.07 0.49 -0.75 4.18 3.99 2aiyA17 ILE 10 HB 0.00 -0.04 0.16 -0.04 1.89 1.97 2aiyA17 ILE 10 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.47 2aiyA17 ILE 10 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 2aiyA17 ILE 10 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 2aiyA17 ILE 10 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 2aiyA17 CYS 11 H 0.02 0.15 0.29 -0.55 8.50 8.41 2aiyA17 CYS 11 HA 0.01 0.12 0.54 -0.75 4.58 4.50 2aiyA17 CYS 11 HB2 0.04 0.12 0.28 -0.04 2.97 3.37 2aiyA17 CYS 11 HB3 0.03 -0.02 0.02 -0.04 2.97 2.96 2aiyA17 SER 12 H -0.00 0.14 0.15 -0.55 8.46 8.21 2aiyA17 SER 12 HA -0.02 0.15 0.53 -0.75 4.49 4.39 2aiyA17 SER 12 HB2 0.01 -0.10 0.12 -0.04 3.95 3.94 2aiyA17 SER 12 HB3 0.03 -0.02 0.11 -0.04 3.93 4.01 2aiyA17 LEU 13 H -0.09 0.21 0.20 -0.55 8.37 8.15 2aiyA17 LEU 13 HA -0.09 0.15 0.41 -0.75 4.35 4.07 2aiyA17 LEU 13 HB2 -0.16 0.08 0.16 -0.04 1.64 1.68 2aiyA17 LEU 13 HB3 -0.41 -0.05 0.16 -0.04 1.64 1.29 2aiyA17 LEU 13 HG -0.15 0.02 0.03 -0.04 1.64 1.50 2aiyA17 LEU 13 HD13 -0.16 0.02 0.02 -0.04 0.93 0.77 2aiyA17 LEU 13 HD23 -0.50 0.00 -0.21 -0.04 0.89 0.14 2aiyA17 TYR 14 H -0.14 0.11 -0.06 -0.55 8.29 7.65 2aiyA17 TYR 14 HA -0.03 0.15 0.43 -0.75 4.56 4.35 2aiyA17 TYR 14 HB2 -0.03 -0.02 0.04 -0.04 3.06 3.01 2aiyA17 TYR 14 HB3 -0.03 0.08 0.03 -0.04 2.98 3.01 2aiyA17 TYR 14 HD2 -0.02 0.01 0.02 -0.04 7.15 7.12 2aiyA17 TYR 14 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 2aiyA17 GLN 15 H 0.01 0.02 -0.56 -0.55 8.47 7.39 2aiyA17 GLN 15 HA -0.09 0.13 0.45 -0.75 4.36 4.11 2aiyA17 GLN 15 HB2 -0.02 -0.09 0.09 -0.04 2.15 2.08 2aiyA17 GLN 15 HB3 -0.06 0.11 0.07 -0.04 2.02 2.10 2aiyA17 GLN 15 HG2 -0.16 0.04 -0.06 -0.04 2.40 2.18 2aiyA17 GLN 15 HG3 -0.09 0.02 0.05 -0.04 2.39 2.33 2aiyA17 GLN 15 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 2aiyA17 GLN 15 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2aiyA17 LEU 16 H -0.07 0.42 -0.20 -0.55 8.37 7.98 2aiyA17 LEU 16 HA -0.18 0.07 0.46 -0.75 4.35 3.95 2aiyA17 LEU 16 HB2 -0.01 0.14 0.12 -0.04 1.64 1.84 2aiyA17 LEU 16 HB3 0.07 -0.04 0.06 -0.04 1.64 1.69 2aiyA17 LEU 16 HG 0.01 0.08 -0.05 -0.04 1.64 1.63 2aiyA17 LEU 16 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 2aiyA17 LEU 16 HD23 0.20 -0.01 0.02 -0.04 0.89 1.06 2aiyA17 GLU 17 H -0.04 0.20 -0.47 -0.55 8.60 7.75 2aiyA17 GLU 17 HA 0.02 0.03 0.38 -0.75 4.29 3.96 2aiyA17 GLU 17 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 2aiyA17 GLU 17 HB3 0.07 0.19 0.08 -0.04 1.99 2.29 2aiyA17 GLU 17 HG2 0.04 0.03 -0.04 -0.04 2.34 2.34 2aiyA17 GLU 17 HG3 0.04 -0.03 0.04 -0.04 2.34 2.36 2aiyA17 ASN 18 H -0.13 0.24 -0.61 -0.55 8.53 7.48 2aiyA17 ASN 18 HA -0.02 0.07 0.44 -0.75 4.76 4.50 2aiyA17 ASN 18 HB2 -0.24 0.16 0.06 -0.04 2.88 2.82 2aiyA17 ASN 18 HB3 -0.07 -0.04 0.12 -0.04 2.79 2.75 2aiyA17 ASN 18 HD21 -0.12 0.02 0.11 -0.04 7.03 6.99 2aiyA17 ASN 18 HD22 -0.04 -0.09 -0.02 -0.04 7.74 7.55 2aiyA17 TYR 19 H -0.02 0.24 -0.80 -0.55 8.29 7.17 2aiyA17 TYR 19 HA 0.01 0.10 0.64 -0.75 4.56 4.55 2aiyA17 TYR 19 HB2 0.01 0.28 0.28 -0.04 3.06 3.58 2aiyA17 TYR 19 HB3 0.01 -0.00 0.15 -0.04 2.98 3.09 2aiyA17 TYR 19 HD2 0.01 0.04 0.01 -0.04 7.15 7.16 2aiyA17 TYR 19 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 2aiyA17 CYS 20 H 0.19 0.09 0.11 -0.55 8.50 8.35 2aiyA17 CYS 20 HA 0.06 -0.03 0.31 -0.75 4.58 4.17 2aiyA17 CYS 20 HB2 0.06 0.27 -0.27 -0.04 2.97 2.99 2aiyA17 CYS 20 HB3 0.04 -0.21 0.22 -0.04 2.97 2.98 2aiyA17 ASN 21 H 0.03 0.25 0.10 -0.55 8.53 8.37 2aiyA17 ASN 21 HA 0.02 0.20 0.38 -0.75 4.76 4.61 2aiyA17 ASN 21 HB2 0.01 0.06 -0.28 -0.04 2.88 2.63 2aiyA17 ASN 21 HB3 0.01 -0.03 0.00 -0.04 2.79 2.74 2aiyA17 ASN 21 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2aiyA17 ASN 21 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67