============================================================================= 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 1.582 -0.135 9.121 -99.200 -91.000 TYR 19 0.840 -3.674 0.130 1.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1qA9 GLY 1 HA2 0.02 -0.12 0.18 -0.51 4.01 3.58 1t1qA9 GLY 1 HA3 0.04 0.06 0.19 -0.51 4.01 3.79 1t1qA9 ILE 2 H 0.03 0.34 0.12 -0.55 8.25 8.18 1t1qA9 ILE 2 HA -0.02 0.06 0.54 -0.75 4.18 4.01 1t1qA9 ILE 2 HB -0.42 0.11 0.11 -0.04 1.89 1.66 1t1qA9 ILE 2 HG12 -0.22 0.02 -0.02 -0.04 1.49 1.23 1t1qA9 ILE 2 HG13 -0.12 -0.11 0.15 -0.04 1.21 1.09 1t1qA9 ILE 2 HG23 -0.26 -0.01 -0.07 -0.04 0.93 0.55 1t1qA9 ILE 2 HD13 -0.53 0.02 -0.06 -0.04 0.88 0.27 1t1qA9 VAL 3 H -0.03 0.15 -0.27 -0.55 8.24 7.54 1t1qA9 VAL 3 HA -0.04 0.12 0.38 -0.75 4.13 3.83 1t1qA9 VAL 3 HB -0.01 0.04 -0.08 -0.04 2.12 2.03 1t1qA9 VAL 3 HG13 -0.02 0.02 0.06 -0.04 0.97 0.98 1t1qA9 VAL 3 HG23 -0.03 0.00 0.01 -0.04 0.95 0.89 1t1qA9 GLU 4 H -0.01 0.22 -0.83 -0.55 8.60 7.44 1t1qA9 GLU 4 HA -0.00 0.20 0.81 -0.75 4.29 4.54 1t1qA9 GLU 4 HB2 0.00 -0.02 -0.01 -0.04 2.09 2.03 1t1qA9 GLU 4 HB3 0.01 0.20 0.10 -0.04 1.99 2.26 1t1qA9 GLU 4 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 1t1qA9 GLU 4 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1t1qA9 GLN 5 H -0.00 0.13 0.00 -0.55 8.47 8.05 1t1qA9 GLN 5 HA 0.00 0.20 0.82 -0.75 4.36 4.63 1t1qA9 GLN 5 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 1t1qA9 GLN 5 HB3 0.02 0.10 -0.05 -0.04 2.02 2.04 1t1qA9 GLN 5 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 1t1qA9 GLN 5 HG3 0.02 -0.01 -0.11 -0.04 2.39 2.25 1t1qA9 GLN 5 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1t1qA9 GLN 5 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1t1qA9 CYS 6 H -0.02 0.23 0.16 -0.55 8.50 8.31 1t1qA9 CYS 6 HA -0.02 0.02 0.10 -0.75 4.58 3.93 1t1qA9 CYS 6 HB2 -0.07 0.26 0.12 -0.04 2.97 3.23 1t1qA9 CYS 6 HB3 -0.05 -0.01 -0.04 -0.04 2.97 2.82 1t1qA9 CYS 7 H -0.02 -0.12 -0.84 -0.55 8.50 6.98 1t1qA9 CYS 7 HA -0.02 0.13 0.65 -0.75 4.58 4.59 1t1qA9 CYS 7 HB2 -0.02 -0.08 -0.02 -0.04 2.97 2.80 1t1qA9 CYS 7 HB3 -0.01 0.02 0.00 -0.04 2.97 2.94 1t1qA9 THR 8 H -0.01 0.09 -0.28 -0.55 8.28 7.54 1t1qA9 THR 8 HA -0.00 -0.01 0.40 -0.75 4.39 4.02 1t1qA9 THR 8 HB -0.00 0.13 0.25 -0.04 4.32 4.66 1t1qA9 THR 8 HG23 0.00 -0.07 -0.04 -0.04 1.22 1.08 1t1qA9 SER 9 H -0.00 0.37 -0.46 -0.55 8.46 7.83 1t1qA9 SER 9 HA 0.00 0.07 0.66 -0.75 4.49 4.48 1t1qA9 SER 9 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 1t1qA9 SER 9 HB3 0.01 -0.11 0.13 -0.04 3.93 3.91 1t1qA9 ILE 10 H 0.01 -0.00 0.08 -0.55 8.25 7.79 1t1qA9 ILE 10 HA -0.00 0.30 0.79 -0.75 4.18 4.51 1t1qA9 ILE 10 HB 0.00 -0.00 0.06 -0.04 1.89 1.91 1t1qA9 ILE 10 HG12 0.00 0.00 0.11 -0.04 1.49 1.57 1t1qA9 ILE 10 HG13 -0.00 0.06 0.17 -0.04 1.21 1.40 1t1qA9 ILE 10 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1t1qA9 ILE 10 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1t1qA9 CYS 11 H 0.00 0.19 0.17 -0.55 8.50 8.32 1t1qA9 CYS 11 HA 0.03 0.18 0.85 -0.75 4.58 4.88 1t1qA9 CYS 11 HB2 0.01 -0.02 -0.14 -0.04 2.97 2.77 1t1qA9 CYS 11 HB3 0.01 -0.02 0.04 -0.04 2.97 2.95 1t1qA9 SER 12 H 0.06 0.14 0.17 -0.55 8.46 8.29 1t1qA9 SER 12 HA 0.05 0.25 0.85 -0.75 4.49 4.89 1t1qA9 SER 12 HB2 0.15 -0.19 0.06 -0.04 3.95 3.93 1t1qA9 SER 12 HB3 0.07 0.13 0.10 -0.04 3.93 4.19 1t1qA9 LEU 13 H 0.05 0.26 0.17 -0.55 8.37 8.31 1t1qA9 LEU 13 HA 0.04 0.08 0.32 -0.75 4.35 4.03 1t1qA9 LEU 13 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 1t1qA9 LEU 13 HB3 0.05 0.06 0.02 -0.04 1.64 1.73 1t1qA9 LEU 13 HG 0.03 0.04 0.06 -0.04 1.64 1.73 1t1qA9 LEU 13 HD13 0.02 0.02 0.04 -0.04 0.93 0.96 1t1qA9 LEU 13 HD23 0.03 -0.00 0.06 -0.04 0.89 0.94 1t1qA9 TYR 14 H 0.18 -0.04 -0.73 -0.55 8.29 7.15 1t1qA9 TYR 14 HA 0.02 0.16 0.54 -0.75 4.56 4.54 1t1qA9 TYR 14 HB2 0.01 0.04 0.02 -0.04 3.06 3.09 1t1qA9 TYR 14 HB3 0.02 -0.06 0.03 -0.04 2.98 2.92 1t1qA9 TYR 14 HD2 0.01 -0.03 -0.10 -0.04 7.15 6.99 1t1qA9 TYR 14 HE2 -0.00 0.02 -0.05 -0.04 6.85 6.78 1t1qA9 GLN 15 H 0.11 0.35 0.01 -0.55 8.47 8.39 1t1qA9 GLN 15 HA -0.15 0.14 0.48 -0.75 4.36 4.08 1t1qA9 GLN 15 HB2 0.08 -0.16 0.25 -0.04 2.15 2.29 1t1qA9 GLN 15 HB3 0.11 0.04 0.03 -0.04 2.02 2.16 1t1qA9 GLN 15 HG2 0.12 0.07 0.05 -0.04 2.40 2.60 1t1qA9 GLN 15 HG3 0.21 -0.01 0.01 -0.04 2.39 2.56 1t1qA9 GLN 15 HE21 0.13 0.04 0.01 -0.04 6.97 7.11 1t1qA9 GLN 15 HE22 0.08 0.05 0.01 -0.04 7.69 7.78 1t1qA9 LEU 16 H 0.03 0.32 -0.22 -0.55 8.37 7.95 1t1qA9 LEU 16 HA 0.19 0.15 0.58 -0.75 4.35 4.52 1t1qA9 LEU 16 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.55 1t1qA9 LEU 16 HB3 0.02 0.06 -0.06 -0.04 1.64 1.62 1t1qA9 LEU 16 HG -0.04 0.01 -0.02 -0.04 1.64 1.55 1t1qA9 LEU 16 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 1t1qA9 LEU 16 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.63 1t1qA9 GLU 17 H -0.04 0.15 -0.59 -0.55 8.60 7.57 1t1qA9 GLU 17 HA -0.01 0.06 0.51 -0.75 4.29 4.10 1t1qA9 GLU 17 HB2 -0.00 0.32 0.25 -0.04 2.09 2.61 1t1qA9 GLU 17 HB3 -0.09 0.04 0.11 -0.04 1.99 2.00 1t1qA9 GLU 17 HG2 -0.01 -0.02 0.18 -0.04 2.34 2.45 1t1qA9 GLU 17 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 1t1qA9 ASN 18 H -0.04 0.14 -1.06 -0.55 8.53 7.03 1t1qA9 ASN 18 HA -0.19 0.18 0.88 -0.75 4.76 4.87 1t1qA9 ASN 18 HB2 -0.47 0.11 0.01 -0.04 2.88 2.48 1t1qA9 ASN 18 HB3 -0.49 0.00 0.09 -0.04 2.79 2.35 1t1qA9 ASN 18 HD21 -0.29 -0.00 0.10 -0.04 7.03 6.80 1t1qA9 ASN 18 HD22 -0.14 -0.03 0.06 -0.04 7.74 7.59 1t1qA9 TYR 19 H 0.07 0.30 -0.23 -0.55 8.29 7.88 1t1qA9 TYR 19 HA -0.04 0.23 0.88 -0.75 4.56 4.87 1t1qA9 TYR 19 HB2 -0.04 0.06 0.12 -0.04 3.06 3.16 1t1qA9 TYR 19 HB3 -0.03 -0.04 0.20 -0.04 2.98 3.06 1t1qA9 TYR 19 HD2 -0.05 -0.01 0.09 -0.04 7.15 7.14 1t1qA9 TYR 19 HE2 -0.04 0.00 0.02 -0.04 6.85 6.79 1t1qA9 CYS 20 H -0.02 0.10 -0.24 -0.55 8.50 7.79 1t1qA9 CYS 20 HA 0.03 0.15 0.73 -0.75 4.58 4.74 1t1qA9 CYS 20 HB2 -0.01 0.01 -0.05 -0.04 2.97 2.88 1t1qA9 CYS 20 HB3 0.01 -0.02 0.06 -0.04 2.97 2.98 1t1qA9 ASN 21 H 0.01 0.14 0.05 -0.55 8.53 8.18 1t1qA9 ASN 21 HA -0.01 0.22 0.46 -0.75 4.76 4.67 1t1qA9 ASN 21 HB2 0.01 0.00 0.07 -0.04 2.88 2.92 1t1qA9 ASN 21 HB3 0.00 -0.00 0.07 -0.04 2.79 2.82 1t1qA9 ASN 21 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1t1qA9 ASN 21 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69