============================================================================= 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 23.276 -4.391 24.933 -99.200 -91.000 TYR 19 0.840 29.096 0.310 16.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qizA1 GLY 1 HA2 0.07 0.08 0.14 -0.51 4.01 3.79 1qizA1 GLY 1 HA3 0.03 -0.06 0.24 -0.51 4.01 3.72 1qizA1 ILE 2 H -0.04 0.15 0.11 -0.55 8.25 7.92 1qizA1 ILE 2 HA -0.15 0.15 0.50 -0.75 4.18 3.92 1qizA1 ILE 2 HB -0.71 0.06 0.11 -0.04 1.89 1.31 1qizA1 ILE 2 HG12 -0.26 -0.01 -0.17 -0.04 1.49 1.01 1qizA1 ILE 2 HG13 -0.55 0.02 0.06 -0.04 1.21 0.69 1qizA1 ILE 2 HG23 -0.16 0.01 0.04 -0.04 0.93 0.77 1qizA1 ILE 2 HD13 -0.57 0.02 -0.01 -0.04 0.88 0.28 1qizA1 VAL 3 H -0.06 0.09 -0.05 -0.55 8.24 7.68 1qizA1 VAL 3 HA -0.05 0.10 0.38 -0.75 4.13 3.80 1qizA1 VAL 3 HB -0.04 0.04 0.05 -0.04 2.12 2.14 1qizA1 VAL 3 HG13 -0.03 0.00 0.05 -0.04 0.97 0.95 1qizA1 VAL 3 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.71 1qizA1 GLU 4 H -0.01 0.16 -0.24 -0.55 8.60 7.96 1qizA1 GLU 4 HA -0.00 0.08 0.41 -0.75 4.29 4.02 1qizA1 GLU 4 HB2 0.01 0.14 0.06 -0.04 2.09 2.27 1qizA1 GLU 4 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1qizA1 GLU 4 HG2 -0.00 -0.18 0.01 -0.04 2.34 2.12 1qizA1 GLU 4 HG3 0.01 0.16 0.03 -0.04 2.34 2.50 1qizA1 GLN 5 H 0.01 0.46 -0.25 -0.55 8.47 8.15 1qizA1 GLN 5 HA 0.03 0.03 0.43 -0.75 4.36 4.09 1qizA1 GLN 5 HB2 0.06 -0.04 0.07 -0.04 2.15 2.21 1qizA1 GLN 5 HB3 0.06 0.17 0.18 -0.04 2.02 2.39 1qizA1 GLN 5 HG2 0.10 -0.03 -0.14 -0.04 2.40 2.29 1qizA1 GLN 5 HG3 0.05 -0.01 -0.27 -0.04 2.39 2.12 1qizA1 GLN 5 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 1qizA1 GLN 5 HE22 0.04 0.01 0.02 -0.04 7.69 7.73 1qizA1 CYS 6 H -0.02 0.64 -0.02 -0.55 8.50 8.56 1qizA1 CYS 6 HA 0.01 0.37 1.09 -0.75 4.58 5.29 1qizA1 CYS 6 HB2 -0.06 0.06 0.10 -0.04 2.97 3.03 1qizA1 CYS 6 HB3 -0.02 -0.11 0.20 -0.04 2.97 2.99 1qizA1 CYS 7 H -0.01 0.50 -0.04 -0.55 8.50 8.40 1qizA1 CYS 7 HA -0.01 0.14 0.76 -0.75 4.58 4.72 1qizA1 CYS 7 HB2 -0.01 0.19 0.11 -0.04 2.97 3.22 1qizA1 CYS 7 HB3 -0.01 -0.05 0.12 -0.04 2.97 2.98 1qizA1 THR 8 H 0.00 0.12 -0.25 -0.55 8.28 7.61 1qizA1 THR 8 HA 0.00 0.13 0.75 -0.75 4.39 4.52 1qizA1 THR 8 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 1qizA1 THR 8 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 1qizA1 SER 9 H 0.01 0.23 -0.10 -0.55 8.46 8.06 1qizA1 SER 9 HA 0.01 0.14 0.69 -0.75 4.49 4.57 1qizA1 SER 9 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 1qizA1 SER 9 HB3 0.01 0.03 -0.10 -0.04 3.93 3.84 1qizA1 ILE 10 H 0.01 0.09 0.08 -0.55 8.25 7.88 1qizA1 ILE 10 HA 0.01 0.13 0.59 -0.75 4.18 4.15 1qizA1 ILE 10 HB 0.01 -0.05 0.14 -0.04 1.89 1.95 1qizA1 ILE 10 HG12 0.01 0.05 0.00 -0.04 1.49 1.50 1qizA1 ILE 10 HG13 0.01 -0.04 0.00 -0.04 1.21 1.13 1qizA1 ILE 10 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 1qizA1 ILE 10 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1qizA1 CYS 11 H 0.02 0.20 0.26 -0.55 8.50 8.43 1qizA1 CYS 11 HA 0.05 0.07 0.70 -0.75 4.58 4.65 1qizA1 CYS 11 HB2 0.03 -0.01 0.13 -0.04 2.97 3.08 1qizA1 CYS 11 HB3 0.07 -0.03 0.03 -0.04 2.97 3.00 1qizA1 SER 12 H 0.09 0.09 0.19 -0.55 8.46 8.28 1qizA1 SER 12 HA 0.05 0.21 0.66 -0.75 4.49 4.66 1qizA1 SER 12 HB2 0.08 0.03 0.17 -0.04 3.95 4.18 1qizA1 SER 12 HB3 0.08 0.16 0.14 -0.04 3.93 4.26 1qizA1 LEU 13 H 0.07 0.21 0.17 -0.55 8.37 8.28 1qizA1 LEU 13 HA 0.05 0.12 0.41 -0.75 4.35 4.18 1qizA1 LEU 13 HB2 0.06 0.00 0.14 -0.04 1.64 1.81 1qizA1 LEU 13 HB3 0.04 0.07 0.10 -0.04 1.64 1.80 1qizA1 LEU 13 HG 0.04 -0.05 0.06 -0.04 1.64 1.65 1qizA1 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 1qizA1 LEU 13 HD23 0.02 0.02 -0.01 -0.04 0.89 0.89 1qizA1 TYR 14 H 0.19 0.05 -0.11 -0.55 8.29 7.87 1qizA1 TYR 14 HA 0.01 0.12 0.40 -0.75 4.56 4.34 1qizA1 TYR 14 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 1qizA1 TYR 14 HB3 0.01 -0.09 0.04 -0.04 2.98 2.91 1qizA1 TYR 14 HD2 0.01 -0.03 -0.09 -0.04 7.15 7.00 1qizA1 TYR 14 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 1qizA1 GLN 15 H 0.15 0.03 -0.44 -0.55 8.47 7.66 1qizA1 GLN 15 HA -0.14 0.13 0.53 -0.75 4.36 4.13 1qizA1 GLN 15 HB2 0.10 0.14 0.13 -0.04 2.15 2.47 1qizA1 GLN 15 HB3 0.10 0.06 0.05 -0.04 2.02 2.19 1qizA1 GLN 15 HG2 0.25 0.06 -0.01 -0.04 2.40 2.66 1qizA1 GLN 15 HG3 0.21 -0.15 0.08 -0.04 2.39 2.49 1qizA1 GLN 15 HE21 0.08 0.07 -0.01 -0.04 6.97 7.07 1qizA1 GLN 15 HE22 0.10 0.00 0.01 -0.04 7.69 7.76 1qizA1 LEU 16 H 0.05 0.27 -0.17 -0.55 8.37 7.97 1qizA1 LEU 16 HA 0.24 0.10 0.47 -0.75 4.35 4.41 1qizA1 LEU 16 HB2 0.05 0.04 0.07 -0.04 1.64 1.76 1qizA1 LEU 16 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 1qizA1 LEU 16 HG 0.05 0.18 -0.09 -0.04 1.64 1.74 1qizA1 LEU 16 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1qizA1 LEU 16 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1qizA1 GLU 17 H -0.03 0.36 -0.32 -0.55 8.60 8.07 1qizA1 GLU 17 HA -0.00 -0.00 0.36 -0.75 4.29 3.89 1qizA1 GLU 17 HB2 -0.05 0.12 0.16 -0.04 2.09 2.28 1qizA1 GLU 17 HB3 -0.15 0.10 0.04 -0.04 1.99 1.94 1qizA1 GLU 17 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 1qizA1 GLU 17 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.34 1qizA1 ASN 18 H -0.16 0.26 -0.45 -0.55 8.53 7.64 1qizA1 ASN 18 HA -0.19 0.08 0.39 -0.75 4.76 4.29 1qizA1 ASN 18 HB2 -0.30 0.10 0.10 -0.04 2.88 2.74 1qizA1 ASN 18 HB3 -0.55 -0.01 -0.00 -0.04 2.79 2.19 1qizA1 ASN 18 HD21 -0.15 -0.03 0.03 -0.04 7.03 6.83 1qizA1 ASN 18 HD22 -0.26 -0.00 0.02 -0.04 7.74 7.46 1qizA1 TYR 19 H 0.06 0.44 -0.41 -0.55 8.29 7.83 1qizA1 TYR 19 HA -0.03 0.14 0.81 -0.75 4.56 4.73 1qizA1 TYR 19 HB2 -0.02 0.15 0.08 -0.04 3.06 3.23 1qizA1 TYR 19 HB3 -0.02 -0.10 0.10 -0.04 2.98 2.93 1qizA1 TYR 19 HD2 -0.02 0.06 0.05 -0.04 7.15 7.19 1qizA1 TYR 19 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1qizA1 CYS 20 H 0.02 0.34 -0.14 -0.55 8.50 8.18 1qizA1 CYS 20 HA 0.04 -0.04 0.53 -0.75 4.58 4.35 1qizA1 CYS 20 HB2 -0.01 0.15 0.12 -0.04 2.97 3.19 1qizA1 CYS 20 HB3 0.01 -0.07 0.01 -0.04 2.97 2.87 1qizA1 ASN 21 H 0.01 0.04 0.08 -0.55 8.53 8.12 1qizA1 ASN 21 HA -0.00 0.23 0.49 -0.75 4.76 4.72 1qizA1 ASN 21 HB2 0.00 0.00 0.07 -0.04 2.88 2.92 1qizA1 ASN 21 HB3 0.01 0.05 0.02 -0.04 2.79 2.83 1qizA1 ASN 21 HD21 0.00 -0.01 0.03 -0.04 7.03 7.02 1qizA1 ASN 21 HD22 0.00 0.00 0.04 -0.04 7.74 7.74