============================================================================= 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 23.522 10.755 -8.521 -99.200 -91.000 TYR 19 0.840 21.299 -1.313 -6.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyA5 GLY 1 HA2 -0.09 -0.09 0.15 -0.51 4.01 3.47 1aiyA5 GLY 1 HA3 -0.12 0.07 0.17 -0.51 4.01 3.62 1aiyA5 ILE 2 H -0.13 0.16 0.11 -0.55 8.25 7.85 1aiyA5 ILE 2 HA -0.16 0.22 0.75 -0.75 4.18 4.24 1aiyA5 ILE 2 HB -0.06 -0.00 0.09 -0.04 1.89 1.89 1aiyA5 ILE 2 HG12 -0.14 0.02 -0.03 -0.04 1.49 1.30 1aiyA5 ILE 2 HG13 -0.43 0.07 -0.17 -0.04 1.21 0.65 1aiyA5 ILE 2 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.88 1aiyA5 ILE 2 HD13 0.09 0.01 -0.01 -0.04 0.88 0.93 1aiyA5 VAL 3 H -0.06 0.12 0.07 -0.55 8.24 7.83 1aiyA5 VAL 3 HA -0.02 0.08 0.49 -0.75 4.13 3.93 1aiyA5 VAL 3 HB -0.03 0.02 0.06 -0.04 2.12 2.12 1aiyA5 VAL 3 HG13 -0.01 0.02 0.01 -0.04 0.97 0.94 1aiyA5 VAL 3 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 1aiyA5 GLU 4 H -0.05 0.07 -0.65 -0.55 8.60 7.43 1aiyA5 GLU 4 HA -0.02 0.22 0.80 -0.75 4.29 4.53 1aiyA5 GLU 4 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.99 1aiyA5 GLU 4 HB3 -0.02 0.05 0.16 -0.04 1.99 2.14 1aiyA5 GLU 4 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.30 1aiyA5 GLU 4 HG3 -0.02 -0.07 -0.32 -0.04 2.34 1.89 1aiyA5 GLN 5 H -0.02 -0.03 -0.36 -0.55 8.47 7.51 1aiyA5 GLN 5 HA -0.01 0.11 0.48 -0.75 4.36 4.19 1aiyA5 GLN 5 HB2 -0.05 0.19 -0.16 -0.04 2.15 2.08 1aiyA5 GLN 5 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.94 1aiyA5 GLN 5 HG2 0.02 -0.04 -0.11 -0.04 2.40 2.24 1aiyA5 GLN 5 HG3 0.00 -0.01 0.11 -0.04 2.39 2.45 1aiyA5 GLN 5 HE21 0.11 -0.07 -0.08 -0.04 6.97 6.89 1aiyA5 GLN 5 HE22 0.15 0.01 -0.04 -0.04 7.69 7.78 1aiyA5 CYS 6 H -0.01 0.26 0.21 -0.55 8.50 8.40 1aiyA5 CYS 6 HA 0.02 0.49 0.99 -0.75 4.58 5.32 1aiyA5 CYS 6 HB2 0.05 -0.03 -0.01 -0.04 2.97 2.94 1aiyA5 CYS 6 HB3 0.03 -0.00 0.04 -0.04 2.97 3.00 1aiyA5 CYS 7 H -0.00 0.19 0.18 -0.55 8.50 8.31 1aiyA5 CYS 7 HA 0.00 0.03 0.29 -0.75 4.58 4.15 1aiyA5 CYS 7 HB2 -0.01 -0.03 0.29 -0.04 2.97 3.18 1aiyA5 CYS 7 HB3 -0.00 0.07 0.00 -0.04 2.97 3.00 1aiyA5 THR 8 H 0.00 -0.08 -0.64 -0.55 8.28 7.01 1aiyA5 THR 8 HA 0.00 0.07 0.45 -0.75 4.39 4.16 1aiyA5 THR 8 HB 0.00 0.01 -0.07 -0.04 4.32 4.22 1aiyA5 THR 8 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1aiyA5 SER 9 H 0.01 0.07 -0.23 -0.55 8.46 7.76 1aiyA5 SER 9 HA 0.01 0.09 0.84 -0.75 4.49 4.68 1aiyA5 SER 9 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1aiyA5 SER 9 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1aiyA5 ILE 10 H 0.01 0.05 0.12 -0.55 8.25 7.88 1aiyA5 ILE 10 HA 0.02 0.01 0.38 -0.75 4.18 3.84 1aiyA5 ILE 10 HB 0.02 -0.04 0.11 -0.04 1.89 1.94 1aiyA5 ILE 10 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 1aiyA5 ILE 10 HG13 0.01 0.05 0.04 -0.04 1.21 1.27 1aiyA5 ILE 10 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1aiyA5 ILE 10 HD13 0.01 0.01 0.06 -0.04 0.88 0.91 1aiyA5 CYS 11 H 0.03 0.05 0.17 -0.55 8.50 8.21 1aiyA5 CYS 11 HA 0.04 0.24 0.90 -0.75 4.58 5.01 1aiyA5 CYS 11 HB2 0.08 -0.16 0.16 -0.04 2.97 3.01 1aiyA5 CYS 11 HB3 0.06 0.14 0.03 -0.04 2.97 3.16 1aiyA5 SER 12 H 0.06 0.11 0.16 -0.55 8.46 8.24 1aiyA5 SER 12 HA 0.05 0.29 0.88 -0.75 4.49 4.96 1aiyA5 SER 12 HB2 0.09 -0.01 0.12 -0.04 3.95 4.10 1aiyA5 SER 12 HB3 0.14 -0.14 0.15 -0.04 3.93 4.04 1aiyA5 LEU 13 H 0.05 0.22 0.17 -0.55 8.37 8.27 1aiyA5 LEU 13 HA -0.04 0.13 0.44 -0.75 4.35 4.13 1aiyA5 LEU 13 HB2 -0.04 0.01 0.18 -0.04 1.64 1.75 1aiyA5 LEU 13 HB3 -0.20 0.06 -0.03 -0.04 1.64 1.43 1aiyA5 LEU 13 HG -0.07 0.00 0.06 -0.04 1.64 1.60 1aiyA5 LEU 13 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1aiyA5 LEU 13 HD23 -0.11 0.02 -0.01 -0.04 0.89 0.74 1aiyA5 TYR 14 H 0.17 0.07 -0.09 -0.55 8.29 7.90 1aiyA5 TYR 14 HA -0.05 0.13 0.35 -0.75 4.56 4.24 1aiyA5 TYR 14 HB2 -0.02 -0.08 0.08 -0.04 3.06 3.00 1aiyA5 TYR 14 HB3 -0.03 0.10 -0.05 -0.04 2.98 2.96 1aiyA5 TYR 14 HD2 -0.02 -0.03 0.04 -0.04 7.15 7.10 1aiyA5 TYR 14 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 1aiyA5 GLN 15 H 0.10 0.01 -0.35 -0.55 8.47 7.68 1aiyA5 GLN 15 HA 0.01 0.14 0.47 -0.75 4.36 4.22 1aiyA5 GLN 15 HB2 0.07 -0.04 0.09 -0.04 2.15 2.23 1aiyA5 GLN 15 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 1aiyA5 GLN 15 HG2 0.19 0.03 -0.05 -0.04 2.40 2.53 1aiyA5 GLN 15 HG3 0.17 0.02 0.11 -0.04 2.39 2.64 1aiyA5 GLN 15 HE21 0.07 -0.01 0.02 -0.04 6.97 7.02 1aiyA5 GLN 15 HE22 0.05 0.03 0.02 -0.04 7.69 7.75 1aiyA5 LEU 16 H -0.03 0.29 -0.29 -0.55 8.37 7.79 1aiyA5 LEU 16 HA -0.05 0.06 0.47 -0.75 4.35 4.07 1aiyA5 LEU 16 HB2 -0.04 0.03 0.19 -0.04 1.64 1.78 1aiyA5 LEU 16 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.57 1aiyA5 LEU 16 HG 0.08 -0.03 -0.05 -0.04 1.64 1.60 1aiyA5 LEU 16 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 1aiyA5 LEU 16 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.97 1aiyA5 GLU 17 H -0.19 0.41 -0.37 -0.55 8.60 7.90 1aiyA5 GLU 17 HA -0.20 0.07 0.72 -0.75 4.29 4.12 1aiyA5 GLU 17 HB2 -0.17 0.10 0.09 -0.04 2.09 2.07 1aiyA5 GLU 17 HB3 -0.14 0.03 0.08 -0.04 1.99 1.92 1aiyA5 GLU 17 HG2 -0.10 0.02 0.07 -0.04 2.34 2.29 1aiyA5 GLU 17 HG3 -0.11 -0.02 0.03 -0.04 2.34 2.20 1aiyA5 ASN 18 H -0.63 0.28 -0.67 -0.55 8.53 6.95 1aiyA5 ASN 18 HA -0.13 0.11 0.56 -0.75 4.76 4.54 1aiyA5 ASN 18 HB2 -0.40 0.26 0.16 -0.04 2.88 2.86 1aiyA5 ASN 18 HB3 0.01 -0.03 0.04 -0.04 2.79 2.76 1aiyA5 ASN 18 HD21 0.06 -0.00 0.03 -0.04 7.03 7.08 1aiyA5 ASN 18 HD22 0.03 -0.07 -0.03 -0.04 7.74 7.63 1aiyA5 TYR 19 H -1.03 0.10 -0.24 -0.55 8.29 6.56 1aiyA5 TYR 19 HA 0.00 0.23 0.83 -0.75 4.56 4.88 1aiyA5 TYR 19 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.96 1aiyA5 TYR 19 HB3 0.00 0.03 0.02 -0.04 2.98 2.99 1aiyA5 TYR 19 HD2 0.01 0.01 -0.16 -0.04 7.15 6.96 1aiyA5 TYR 19 HE2 0.01 -0.07 0.02 -0.04 6.85 6.77 1aiyA5 CYS 20 H -0.17 -0.01 -0.24 -0.55 8.50 7.54 1aiyA5 CYS 20 HA 0.04 0.06 0.54 -0.75 4.58 4.46 1aiyA5 CYS 20 HB2 -0.05 0.09 0.14 -0.04 2.97 3.11 1aiyA5 CYS 20 HB3 -0.07 0.03 0.08 -0.04 2.97 2.97 1aiyA5 ASN 21 H 0.01 0.11 0.07 -0.55 8.53 8.18 1aiyA5 ASN 21 HA 0.01 0.15 0.18 -0.75 4.76 4.34 1aiyA5 ASN 21 HB2 0.00 -0.03 0.09 -0.04 2.88 2.90 1aiyA5 ASN 21 HB3 0.00 0.01 0.06 -0.04 2.79 2.83 1aiyA5 ASN 21 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1aiyA5 ASN 21 HD22 0.01 0.01 0.03 -0.04 7.74 7.75