============================================================================= 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 3.308 -3.488 9.449 -99.200 -91.000 TYR 19 0.840 -2.607 0.780 2.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1pA2 GLY 1 HA2 -0.05 0.01 0.35 -0.51 4.01 3.80 1t1pA2 GLY 1 HA3 -0.06 0.05 0.15 -0.51 4.01 3.64 1t1pA2 ILE 2 H -0.15 0.18 0.13 -0.55 8.25 7.85 1t1pA2 ILE 2 HA -0.14 0.20 0.83 -0.75 4.18 4.32 1t1pA2 ILE 2 HB -0.46 0.06 -0.00 -0.04 1.89 1.44 1t1pA2 ILE 2 HG12 -0.21 -0.09 0.04 -0.04 1.49 1.19 1t1pA2 ILE 2 HG13 -1.06 0.03 -0.07 -0.04 1.21 0.07 1t1pA2 ILE 2 HG23 -0.46 0.01 0.03 -0.04 0.93 0.47 1t1pA2 ILE 2 HD13 -0.27 0.02 -0.32 -0.04 0.88 0.27 1t1pA2 VAL 3 H -0.10 0.14 0.03 -0.55 8.24 7.76 1t1pA2 VAL 3 HA -0.06 0.09 0.33 -0.75 4.13 3.74 1t1pA2 VAL 3 HB -0.04 -0.05 0.11 -0.04 2.12 2.10 1t1pA2 VAL 3 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1t1pA2 VAL 3 HG23 -0.05 0.02 0.08 -0.04 0.95 0.96 1t1pA2 GLU 4 H -0.04 0.18 -0.19 -0.55 8.60 8.01 1t1pA2 GLU 4 HA -0.01 -0.12 0.45 -0.75 4.29 3.85 1t1pA2 GLU 4 HB2 -0.02 0.05 0.04 -0.04 2.09 2.12 1t1pA2 GLU 4 HB3 -0.01 0.05 -0.06 -0.04 1.99 1.93 1t1pA2 GLU 4 HG2 -0.01 -0.08 0.11 -0.04 2.34 2.31 1t1pA2 GLU 4 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1t1pA2 GLN 5 H -0.04 0.06 -0.50 -0.55 8.47 7.44 1t1pA2 GLN 5 HA -0.00 -0.04 0.29 -0.75 4.36 3.85 1t1pA2 GLN 5 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1t1pA2 GLN 5 HB3 -0.05 0.18 0.14 -0.04 2.02 2.25 1t1pA2 GLN 5 HG2 0.07 -0.06 -0.15 -0.04 2.40 2.22 1t1pA2 GLN 5 HG3 0.03 0.03 -0.05 -0.04 2.39 2.36 1t1pA2 GLN 5 HE21 -0.03 0.00 0.02 -0.04 6.97 6.93 1t1pA2 GLN 5 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1t1pA2 CYS 6 H -0.01 0.42 -0.32 -0.55 8.50 8.04 1t1pA2 CYS 6 HA 0.03 -0.02 0.79 -0.75 4.58 4.63 1t1pA2 CYS 6 HB2 0.02 0.04 0.05 -0.04 2.97 3.04 1t1pA2 CYS 6 HB3 0.04 -0.07 0.09 -0.04 2.97 2.99 1t1pA2 CYS 7 H -0.00 0.17 -0.08 -0.55 8.50 8.04 1t1pA2 CYS 7 HA 0.01 0.10 0.76 -0.75 4.58 4.70 1t1pA2 CYS 7 HB2 -0.00 -0.03 -0.02 -0.04 2.97 2.87 1t1pA2 CYS 7 HB3 -0.01 -0.24 0.11 -0.04 2.97 2.79 1t1pA2 THR 8 H -0.00 -0.09 0.17 -0.55 8.28 7.81 1t1pA2 THR 8 HA 0.00 -0.02 0.35 -0.75 4.39 3.96 1t1pA2 THR 8 HB -0.00 0.02 0.01 -0.04 4.32 4.31 1t1pA2 THR 8 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 1t1pA2 SER 9 H 0.00 0.31 -0.14 -0.55 8.46 8.09 1t1pA2 SER 9 HA 0.01 0.02 0.64 -0.75 4.49 4.40 1t1pA2 SER 9 HB2 0.01 -0.15 0.01 -0.04 3.95 3.77 1t1pA2 SER 9 HB3 0.01 0.19 0.04 -0.04 3.93 4.13 1t1pA2 ILE 10 H 0.01 -0.01 0.15 -0.55 8.25 7.85 1t1pA2 ILE 10 HA 0.02 0.36 0.84 -0.75 4.18 4.65 1t1pA2 ILE 10 HB 0.02 -0.11 0.14 -0.04 1.89 1.90 1t1pA2 ILE 10 HG12 0.01 -0.12 0.03 -0.04 1.49 1.37 1t1pA2 ILE 10 HG13 0.01 0.18 0.00 -0.04 1.21 1.36 1t1pA2 ILE 10 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 1t1pA2 ILE 10 HD13 0.01 0.06 -0.09 -0.04 0.88 0.82 1t1pA2 CYS 11 H 0.04 0.18 0.26 -0.55 8.50 8.43 1t1pA2 CYS 11 HA 0.05 0.19 0.91 -0.75 4.58 4.97 1t1pA2 CYS 11 HB2 0.08 -0.18 0.13 -0.04 2.97 2.97 1t1pA2 CYS 11 HB3 0.08 0.18 -0.17 -0.04 2.97 3.01 1t1pA2 SER 12 H 0.06 0.09 0.18 -0.55 8.46 8.25 1t1pA2 SER 12 HA 0.04 0.29 0.84 -0.75 4.49 4.90 1t1pA2 SER 12 HB2 0.07 -0.10 0.15 -0.04 3.95 4.03 1t1pA2 SER 12 HB3 0.05 0.15 0.08 -0.04 3.93 4.16 1t1pA2 LEU 13 H 0.05 0.24 0.18 -0.55 8.37 8.29 1t1pA2 LEU 13 HA 0.03 0.11 0.38 -0.75 4.35 4.11 1t1pA2 LEU 13 HB2 0.04 -0.01 0.16 -0.04 1.64 1.79 1t1pA2 LEU 13 HB3 0.04 0.05 -0.03 -0.04 1.64 1.67 1t1pA2 LEU 13 HG 0.02 0.04 0.04 -0.04 1.64 1.70 1t1pA2 LEU 13 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1t1pA2 LEU 13 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 1t1pA2 TYR 14 H 0.14 0.03 -0.35 -0.55 8.29 7.56 1t1pA2 TYR 14 HA -0.04 0.13 0.39 -0.75 4.56 4.29 1t1pA2 TYR 14 HB2 -0.02 0.01 0.07 -0.04 3.06 3.07 1t1pA2 TYR 14 HB3 -0.03 -0.03 0.00 -0.04 2.98 2.89 1t1pA2 TYR 14 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.03 1t1pA2 TYR 14 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 1t1pA2 GLN 15 H 0.01 0.20 -0.31 -0.55 8.47 7.83 1t1pA2 GLN 15 HA -0.36 0.13 0.53 -0.75 4.36 3.91 1t1pA2 GLN 15 HB2 0.02 0.09 0.16 -0.04 2.15 2.38 1t1pA2 GLN 15 HB3 -0.01 0.05 0.02 -0.04 2.02 2.03 1t1pA2 GLN 15 HG2 -0.01 0.05 -0.01 -0.04 2.40 2.39 1t1pA2 GLN 15 HG3 0.05 -0.14 0.11 -0.04 2.39 2.37 1t1pA2 GLN 15 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 1t1pA2 GLN 15 HE22 0.08 0.06 -0.01 -0.04 7.69 7.78 1t1pA2 LEU 16 H -0.04 0.39 -0.04 -0.55 8.37 8.13 1t1pA2 LEU 16 HA 0.15 0.03 0.31 -0.75 4.35 4.08 1t1pA2 LEU 16 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 1t1pA2 LEU 16 HB3 0.02 0.04 -0.06 -0.04 1.64 1.59 1t1pA2 LEU 16 HG 0.07 0.02 -0.02 -0.04 1.64 1.67 1t1pA2 LEU 16 HD13 0.13 -0.00 0.03 -0.04 0.93 1.04 1t1pA2 LEU 16 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.99 1t1pA2 GLU 17 H -0.22 0.12 -1.13 -0.55 8.60 6.83 1t1pA2 GLU 17 HA -0.11 0.02 0.43 -0.75 4.29 3.87 1t1pA2 GLU 17 HB2 -0.30 0.32 0.12 -0.04 2.09 2.18 1t1pA2 GLU 17 HB3 -0.17 -0.05 0.01 -0.04 1.99 1.74 1t1pA2 GLU 17 HG2 -0.04 0.20 0.02 -0.04 2.34 2.48 1t1pA2 GLU 17 HG3 0.01 -0.09 -0.01 -0.04 2.34 2.22 1t1pA2 ASN 18 H -0.55 0.56 -0.15 -0.55 8.53 7.85 1t1pA2 ASN 18 HA -0.27 0.06 0.51 -0.75 4.76 4.31 1t1pA2 ASN 18 HB2 -0.86 0.15 0.21 -0.04 2.88 2.34 1t1pA2 ASN 18 HB3 -0.36 -0.04 0.05 -0.04 2.79 2.40 1t1pA2 ASN 18 HD21 -0.25 -0.04 0.01 -0.04 7.03 6.71 1t1pA2 ASN 18 HD22 -0.19 -0.01 0.03 -0.04 7.74 7.52 1t1pA2 TYR 19 H -0.62 0.22 -0.35 -0.55 8.29 7.00 1t1pA2 TYR 19 HA -0.03 0.12 0.59 -0.75 4.56 4.48 1t1pA2 TYR 19 HB2 -0.03 0.06 0.02 -0.04 3.06 3.07 1t1pA2 TYR 19 HB3 -0.02 -0.06 0.11 -0.04 2.98 2.97 1t1pA2 TYR 19 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 1t1pA2 TYR 19 HE2 -0.03 -0.03 -0.17 -0.04 6.85 6.58 1t1pA2 CYS 20 H -0.07 0.15 -0.83 -0.55 8.50 7.20 1t1pA2 CYS 20 HA 0.02 0.05 0.52 -0.75 4.58 4.42 1t1pA2 CYS 20 HB2 -0.05 0.34 0.10 -0.04 2.97 3.32 1t1pA2 CYS 20 HB3 -0.02 -0.17 0.11 -0.04 2.97 2.86 1t1pA2 ASN 21 H -0.00 0.07 0.04 -0.55 8.53 8.09 1t1pA2 ASN 21 HA 0.00 0.07 0.14 -0.75 4.76 4.22 1t1pA2 ASN 21 HB2 0.00 -0.01 0.09 -0.04 2.88 2.92 1t1pA2 ASN 21 HB3 -0.00 -0.01 0.07 -0.04 2.79 2.80 1t1pA2 ASN 21 HD21 0.00 -0.01 0.03 -0.04 7.03 7.00 1t1pA2 ASN 21 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71