============================================================================= 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 23.975 -4.046 25.257 -99.200 -91.000 TYR 19 0.840 29.346 0.255 16.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qiyA1 GLY 1 HA2 0.06 0.07 0.16 -0.51 4.01 3.79 1qiyA1 GLY 1 HA3 0.00 -0.07 0.21 -0.51 4.01 3.64 1qiyA1 ILE 2 H -0.11 0.17 0.11 -0.55 8.25 7.87 1qiyA1 ILE 2 HA -0.12 0.13 0.47 -0.75 4.18 3.91 1qiyA1 ILE 2 HB -0.97 0.07 0.11 -0.04 1.89 1.05 1qiyA1 ILE 2 HG12 -0.25 -0.03 -0.07 -0.04 1.49 1.10 1qiyA1 ILE 2 HG13 -0.56 0.04 0.04 -0.04 1.21 0.69 1qiyA1 ILE 2 HG23 -0.22 0.01 0.04 -0.04 0.93 0.72 1qiyA1 ILE 2 HD13 -0.52 0.02 0.00 -0.04 0.88 0.34 1qiyA1 VAL 3 H -0.07 0.09 -0.10 -0.55 8.24 7.61 1qiyA1 VAL 3 HA -0.05 0.11 0.36 -0.75 4.13 3.80 1qiyA1 VAL 3 HB -0.04 0.02 0.06 -0.04 2.12 2.12 1qiyA1 VAL 3 HG13 -0.03 -0.00 0.03 -0.04 0.97 0.93 1qiyA1 VAL 3 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1qiyA1 GLU 4 H -0.01 0.11 -0.22 -0.55 8.60 7.92 1qiyA1 GLU 4 HA -0.00 0.06 0.23 -0.75 4.29 3.82 1qiyA1 GLU 4 HB2 0.01 0.18 0.09 -0.04 2.09 2.33 1qiyA1 GLU 4 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 1qiyA1 GLU 4 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.29 1qiyA1 GLU 4 HG3 -0.00 -0.13 0.04 -0.04 2.34 2.20 1qiyA1 GLN 5 H 0.01 0.40 -0.30 -0.55 8.47 8.04 1qiyA1 GLN 5 HA 0.02 0.08 0.68 -0.75 4.36 4.39 1qiyA1 GLN 5 HB2 0.05 -0.03 0.04 -0.04 2.15 2.18 1qiyA1 GLN 5 HB3 0.05 0.21 0.17 -0.04 2.02 2.41 1qiyA1 GLN 5 HG2 0.09 -0.01 -0.27 -0.04 2.40 2.16 1qiyA1 GLN 5 HG3 0.06 -0.05 -0.16 -0.04 2.39 2.21 1qiyA1 GLN 5 HE21 0.06 -0.02 -0.04 -0.04 6.97 6.94 1qiyA1 GLN 5 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.67 1qiyA1 CYS 6 H -0.01 0.87 0.14 -0.55 8.50 8.95 1qiyA1 CYS 6 HA 0.01 0.32 1.01 -0.75 4.58 5.17 1qiyA1 CYS 6 HB2 -0.05 0.08 0.13 -0.04 2.97 3.09 1qiyA1 CYS 6 HB3 -0.01 -0.09 0.22 -0.04 2.97 3.04 1qiyA1 CYS 7 H -0.01 0.43 -0.03 -0.55 8.50 8.34 1qiyA1 CYS 7 HA -0.01 0.18 0.89 -0.75 4.58 4.88 1qiyA1 CYS 7 HB2 -0.01 0.21 0.13 -0.04 2.97 3.26 1qiyA1 CYS 7 HB3 -0.01 -0.05 0.12 -0.04 2.97 2.99 1qiyA1 THR 8 H 0.00 0.12 -0.17 -0.55 8.28 7.68 1qiyA1 THR 8 HA 0.00 0.11 0.70 -0.75 4.39 4.45 1qiyA1 THR 8 HB 0.01 -0.07 0.12 -0.04 4.32 4.33 1qiyA1 THR 8 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.14 1qiyA1 SER 9 H 0.01 0.19 -0.26 -0.55 8.46 7.86 1qiyA1 SER 9 HA 0.01 0.10 0.50 -0.75 4.49 4.35 1qiyA1 SER 9 HB2 0.01 -0.07 0.07 -0.04 3.95 3.93 1qiyA1 SER 9 HB3 0.01 0.06 -0.17 -0.04 3.93 3.80 1qiyA1 ILE 10 H 0.01 0.11 0.06 -0.55 8.25 7.89 1qiyA1 ILE 10 HA 0.01 0.12 0.50 -0.75 4.18 4.07 1qiyA1 ILE 10 HB 0.01 -0.05 0.17 -0.04 1.89 1.99 1qiyA1 ILE 10 HG12 0.01 0.03 0.00 -0.04 1.49 1.49 1qiyA1 ILE 10 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.13 1qiyA1 ILE 10 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.74 1qiyA1 ILE 10 HD13 0.01 -0.01 0.01 -0.04 0.88 0.86 1qiyA1 CYS 11 H 0.02 0.23 0.33 -0.55 8.50 8.53 1qiyA1 CYS 11 HA 0.05 0.05 0.55 -0.75 4.58 4.48 1qiyA1 CYS 11 HB2 0.04 -0.01 0.12 -0.04 2.97 3.08 1qiyA1 CYS 11 HB3 0.08 -0.02 -0.04 -0.04 2.97 2.94 1qiyA1 SER 12 H 0.08 0.07 0.19 -0.55 8.46 8.26 1qiyA1 SER 12 HA 0.05 0.24 0.65 -0.75 4.49 4.67 1qiyA1 SER 12 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 1qiyA1 SER 12 HB3 0.05 0.15 0.11 -0.04 3.93 4.20 1qiyA1 LEU 13 H 0.06 0.20 0.16 -0.55 8.37 8.24 1qiyA1 LEU 13 HA 0.05 0.11 0.37 -0.75 4.35 4.13 1qiyA1 LEU 13 HB2 0.06 -0.03 0.16 -0.04 1.64 1.79 1qiyA1 LEU 13 HB3 0.04 0.07 0.08 -0.04 1.64 1.78 1qiyA1 LEU 13 HG 0.04 -0.04 0.14 -0.04 1.64 1.74 1qiyA1 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 1qiyA1 LEU 13 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 1qiyA1 TYR 14 H 0.19 0.09 -0.09 -0.55 8.29 7.92 1qiyA1 TYR 14 HA 0.01 0.10 0.38 -0.75 4.56 4.29 1qiyA1 TYR 14 HB2 0.00 0.03 0.09 -0.04 3.06 3.14 1qiyA1 TYR 14 HB3 0.01 -0.07 0.08 -0.04 2.98 2.96 1qiyA1 TYR 14 HD2 0.00 -0.03 -0.11 -0.04 7.15 6.97 1qiyA1 TYR 14 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 1qiyA1 GLN 15 H 0.19 -0.01 -0.33 -0.55 8.47 7.78 1qiyA1 GLN 15 HA -0.08 0.08 0.41 -0.75 4.36 4.02 1qiyA1 GLN 15 HB2 0.10 0.06 0.10 -0.04 2.15 2.37 1qiyA1 GLN 15 HB3 0.10 0.05 0.04 -0.04 2.02 2.17 1qiyA1 GLN 15 HG2 0.23 0.05 0.01 -0.04 2.40 2.64 1qiyA1 GLN 15 HG3 0.19 -0.15 0.10 -0.04 2.39 2.48 1qiyA1 GLN 15 HE21 0.07 0.08 -0.03 -0.04 6.97 7.06 1qiyA1 GLN 15 HE22 0.09 0.01 0.00 -0.04 7.69 7.75 1qiyA1 LEU 16 H 0.05 0.44 -0.19 -0.55 8.37 8.13 1qiyA1 LEU 16 HA 0.23 0.06 0.53 -0.75 4.35 4.41 1qiyA1 LEU 16 HB2 0.05 0.04 0.09 -0.04 1.64 1.77 1qiyA1 LEU 16 HB3 0.06 -0.04 0.00 -0.04 1.64 1.62 1qiyA1 LEU 16 HG 0.06 0.07 -0.18 -0.04 1.64 1.55 1qiyA1 LEU 16 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1qiyA1 LEU 16 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 1qiyA1 GLU 17 H -0.04 0.59 -0.08 -0.55 8.60 8.52 1qiyA1 GLU 17 HA -0.02 -0.01 0.32 -0.75 4.29 3.82 1qiyA1 GLU 17 HB2 -0.04 0.05 0.12 -0.04 2.09 2.17 1qiyA1 GLU 17 HB3 -0.17 0.09 0.08 -0.04 1.99 1.95 1qiyA1 GLU 17 HG2 -0.06 0.03 0.03 -0.04 2.34 2.29 1qiyA1 GLU 17 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.34 1qiyA1 ASN 18 H -0.18 0.26 -0.64 -0.55 8.53 7.43 1qiyA1 ASN 18 HA -0.22 0.05 0.44 -0.75 4.76 4.27 1qiyA1 ASN 18 HB2 -0.33 -0.01 0.07 -0.04 2.88 2.57 1qiyA1 ASN 18 HB3 -0.48 0.20 0.02 -0.04 2.79 2.49 1qiyA1 ASN 18 HD21 -0.27 -0.05 0.05 -0.04 7.03 6.71 1qiyA1 ASN 18 HD22 -0.29 0.04 0.24 -0.04 7.74 7.70 1qiyA1 TYR 19 H 0.06 0.61 -0.18 -0.55 8.29 8.22 1qiyA1 TYR 19 HA -0.03 0.20 0.92 -0.75 4.56 4.90 1qiyA1 TYR 19 HB2 -0.02 0.06 0.08 -0.04 3.06 3.14 1qiyA1 TYR 19 HB3 -0.02 -0.08 0.16 -0.04 2.98 3.00 1qiyA1 TYR 19 HD2 -0.02 0.06 0.05 -0.04 7.15 7.19 1qiyA1 TYR 19 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 1qiyA1 CYS 20 H -0.01 0.33 -0.32 -0.55 8.50 7.96 1qiyA1 CYS 20 HA 0.03 -0.01 0.60 -0.75 4.58 4.45 1qiyA1 CYS 20 HB2 -0.02 0.22 0.21 -0.04 2.97 3.34 1qiyA1 CYS 20 HB3 0.00 -0.07 0.02 -0.04 2.97 2.88 1qiyA1 ASN 21 H 0.01 0.10 0.04 -0.55 8.53 8.14 1qiyA1 ASN 21 HA -0.01 0.18 0.31 -0.75 4.76 4.49 1qiyA1 ASN 21 HB2 0.00 0.00 0.06 -0.04 2.88 2.90 1qiyA1 ASN 21 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 1qiyA1 ASN 21 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 1qiyA1 ASN 21 HD22 0.00 0.01 0.03 -0.04 7.74 7.74