============================================================================= 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 -20.594 13.318 5.324 -99.200 -91.000 TYR 19 0.840 -8.657 18.408 7.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA19 GLY 1 HA2 0.05 0.05 0.19 -0.51 4.01 3.79 2aiyA19 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.66 2aiyA19 ILE 2 H -0.08 0.20 0.10 -0.55 8.25 7.92 2aiyA19 ILE 2 HA -0.22 0.08 0.39 -0.75 4.18 3.67 2aiyA19 ILE 2 HB -1.47 0.07 0.11 -0.04 1.89 0.56 2aiyA19 ILE 2 HG12 -0.30 0.01 -0.28 -0.04 1.49 0.88 2aiyA19 ILE 2 HG13 -0.57 -0.02 0.02 -0.04 1.21 0.60 2aiyA19 ILE 2 HG23 -0.24 -0.05 0.06 -0.04 0.93 0.66 2aiyA19 ILE 2 HD13 -0.48 0.02 0.00 -0.04 0.88 0.38 2aiyA19 VAL 3 H -0.10 0.09 -0.17 -0.55 8.24 7.51 2aiyA19 VAL 3 HA -0.07 0.09 0.31 -0.75 4.13 3.70 2aiyA19 VAL 3 HB -0.04 0.01 -0.04 -0.04 2.12 2.02 2aiyA19 VAL 3 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.91 2aiyA19 VAL 3 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2aiyA19 GLU 4 H -0.04 0.15 -0.61 -0.55 8.60 7.55 2aiyA19 GLU 4 HA -0.02 0.13 0.44 -0.75 4.29 4.09 2aiyA19 GLU 4 HB2 -0.00 0.18 0.19 -0.04 2.09 2.42 2aiyA19 GLU 4 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.93 2aiyA19 GLU 4 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.25 2aiyA19 GLU 4 HG3 -0.01 -0.14 -0.04 -0.04 2.34 2.11 2aiyA19 GLN 5 H -0.00 0.46 0.08 -0.55 8.47 8.46 2aiyA19 GLN 5 HA 0.01 0.04 0.32 -0.75 4.36 3.98 2aiyA19 GLN 5 HB2 0.03 -0.01 -0.05 -0.04 2.15 2.08 2aiyA19 GLN 5 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2aiyA19 GLN 5 HG2 0.01 0.32 0.10 -0.04 2.40 2.79 2aiyA19 GLN 5 HG3 0.00 -0.04 0.00 -0.04 2.39 2.31 2aiyA19 GLN 5 HE21 0.13 -0.04 -0.08 -0.04 6.97 6.95 2aiyA19 GLN 5 HE22 0.25 0.01 -0.06 -0.04 7.69 7.85 2aiyA19 CYS 6 H -0.04 0.48 -0.22 -0.55 8.50 8.18 2aiyA19 CYS 6 HA -0.01 -0.06 0.35 -0.75 4.58 4.11 2aiyA19 CYS 6 HB2 -0.08 0.22 0.03 -0.04 2.97 3.11 2aiyA19 CYS 6 HB3 -0.04 -0.06 0.06 -0.04 2.97 2.89 2aiyA19 CYS 7 H -0.03 0.35 -0.54 -0.55 8.50 7.74 2aiyA19 CYS 7 HA -0.02 0.13 0.87 -0.75 4.58 4.81 2aiyA19 CYS 7 HB2 -0.03 -0.10 0.06 -0.04 2.97 2.86 2aiyA19 CYS 7 HB3 -0.02 0.20 0.20 -0.04 2.97 3.30 2aiyA19 THR 8 H -0.01 0.07 -0.39 -0.55 8.28 7.41 2aiyA19 THR 8 HA -0.00 0.21 1.02 -0.75 4.39 4.86 2aiyA19 THR 8 HB -0.00 0.07 -0.09 -0.04 4.32 4.26 2aiyA19 THR 8 HG23 0.00 -0.05 -0.05 -0.04 1.22 1.08 2aiyA19 SER 9 H -0.00 0.32 0.15 -0.55 8.46 8.39 2aiyA19 SER 9 HA 0.00 0.16 0.72 -0.75 4.49 4.62 2aiyA19 SER 9 HB2 0.01 -0.00 0.04 -0.04 3.95 3.95 2aiyA19 SER 9 HB3 0.01 -0.03 0.21 -0.04 3.93 4.08 2aiyA19 ILE 10 H -0.00 0.01 -0.03 -0.55 8.25 7.68 2aiyA19 ILE 10 HA -0.01 0.13 0.47 -0.75 4.18 4.03 2aiyA19 ILE 10 HB 0.00 0.29 0.14 -0.04 1.89 2.28 2aiyA19 ILE 10 HG12 -0.01 0.00 0.01 -0.04 1.49 1.45 2aiyA19 ILE 10 HG13 -0.00 -0.04 -0.24 -0.04 1.21 0.88 2aiyA19 ILE 10 HG23 -0.00 -0.05 -0.06 -0.04 0.93 0.77 2aiyA19 ILE 10 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.75 2aiyA19 CYS 11 H -0.00 0.16 0.19 -0.55 8.50 8.30 2aiyA19 CYS 11 HA 0.03 0.19 0.84 -0.75 4.58 4.89 2aiyA19 CYS 11 HB2 0.01 0.01 0.05 -0.04 2.97 3.00 2aiyA19 CYS 11 HB3 0.06 -0.02 -0.03 -0.04 2.97 2.94 2aiyA19 SER 12 H 0.04 0.12 0.15 -0.55 8.46 8.23 2aiyA19 SER 12 HA -0.01 0.21 0.56 -0.75 4.49 4.50 2aiyA19 SER 12 HB2 0.05 0.16 0.12 -0.04 3.95 4.23 2aiyA19 SER 12 HB3 0.08 -0.10 0.10 -0.04 3.93 3.98 2aiyA19 LEU 13 H -0.14 0.22 0.19 -0.55 8.37 8.10 2aiyA19 LEU 13 HA -0.09 0.14 0.39 -0.75 4.35 4.03 2aiyA19 LEU 13 HB2 -0.21 0.08 0.16 -0.04 1.64 1.64 2aiyA19 LEU 13 HB3 -0.59 -0.04 0.15 -0.04 1.64 1.11 2aiyA19 LEU 13 HG -0.24 -0.01 -0.19 -0.04 1.64 1.16 2aiyA19 LEU 13 HD13 -0.08 0.01 0.03 -0.04 0.93 0.86 2aiyA19 LEU 13 HD23 -0.23 0.02 -0.00 -0.04 0.89 0.63 2aiyA19 TYR 14 H -0.36 0.10 -0.13 -0.55 8.29 7.36 2aiyA19 TYR 14 HA 0.01 0.12 0.38 -0.75 4.56 4.32 2aiyA19 TYR 14 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 2aiyA19 TYR 14 HB3 -0.00 0.08 0.03 -0.04 2.98 3.05 2aiyA19 TYR 14 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 2aiyA19 TYR 14 HE2 0.00 0.04 0.00 -0.04 6.85 6.85 2aiyA19 GLN 15 H 0.10 0.06 -0.44 -0.55 8.47 7.64 2aiyA19 GLN 15 HA 0.07 0.12 0.44 -0.75 4.36 4.24 2aiyA19 GLN 15 HB2 0.09 0.10 0.11 -0.04 2.15 2.41 2aiyA19 GLN 15 HB3 0.15 0.04 0.01 -0.04 2.02 2.18 2aiyA19 GLN 15 HG2 0.07 0.07 0.01 -0.04 2.40 2.52 2aiyA19 GLN 15 HG3 0.10 -0.10 0.03 -0.04 2.39 2.38 2aiyA19 GLN 15 HE21 0.06 0.03 0.00 -0.04 6.97 7.02 2aiyA19 GLN 15 HE22 0.05 0.07 0.01 -0.04 7.69 7.78 2aiyA19 LEU 16 H 0.07 0.44 -0.21 -0.55 8.37 8.12 2aiyA19 LEU 16 HA 0.25 0.04 0.45 -0.75 4.35 4.33 2aiyA19 LEU 16 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 2aiyA19 LEU 16 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 2aiyA19 LEU 16 HG 0.04 0.12 -0.15 -0.04 1.64 1.61 2aiyA19 LEU 16 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 2aiyA19 LEU 16 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2aiyA19 GLU 17 H 0.06 0.47 -0.16 -0.55 8.60 8.42 2aiyA19 GLU 17 HA 0.05 0.01 0.32 -0.75 4.29 3.91 2aiyA19 GLU 17 HB2 0.07 0.10 0.06 -0.04 2.09 2.28 2aiyA19 GLU 17 HB3 0.05 -0.01 0.02 -0.04 1.99 2.00 2aiyA19 GLU 17 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 2aiyA19 GLU 17 HG3 0.01 0.28 0.02 -0.04 2.34 2.61 2aiyA19 ASN 18 H 0.03 0.18 -0.70 -0.55 8.53 7.49 2aiyA19 ASN 18 HA -0.08 0.01 0.33 -0.75 4.76 4.27 2aiyA19 ASN 18 HB2 -0.10 -0.04 0.11 -0.04 2.88 2.81 2aiyA19 ASN 18 HB3 -0.23 0.36 0.14 -0.04 2.79 3.02 2aiyA19 ASN 18 HD21 -0.87 0.06 -0.04 -0.04 7.03 6.13 2aiyA19 ASN 18 HD22 -0.50 -0.06 -0.06 -0.04 7.74 7.08 2aiyA19 TYR 19 H 0.11 0.30 -0.54 -0.55 8.29 7.61 2aiyA19 TYR 19 HA 0.01 0.13 0.75 -0.75 4.56 4.69 2aiyA19 TYR 19 HB2 0.00 -0.05 0.25 -0.04 3.06 3.23 2aiyA19 TYR 19 HB3 0.00 0.01 0.05 -0.04 2.98 3.00 2aiyA19 TYR 19 HD2 0.01 0.06 0.08 -0.04 7.15 7.26 2aiyA19 TYR 19 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 2aiyA19 CYS 20 H 0.19 0.15 0.12 -0.55 8.50 8.41 2aiyA19 CYS 20 HA 0.06 -0.02 0.33 -0.75 4.58 4.20 2aiyA19 CYS 20 HB2 0.05 0.06 -0.06 -0.04 2.97 2.98 2aiyA19 CYS 20 HB3 0.04 0.08 0.09 -0.04 2.97 3.14 2aiyA19 ASN 21 H 0.03 0.12 0.16 -0.55 8.53 8.30 2aiyA19 ASN 21 HA 0.03 0.15 0.38 -0.75 4.76 4.57 2aiyA19 ASN 21 HB2 0.02 0.04 -0.29 -0.04 2.88 2.61 2aiyA19 ASN 21 HB3 0.02 -0.02 0.02 -0.04 2.79 2.76 2aiyA19 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2aiyA19 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72