============================================================================= 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 3.049 -3.232 9.474 -99.200 -91.000 TYR 19 0.840 -3.111 0.642 3.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1pA12 GLY 1 HA2 -0.06 -0.10 0.16 -0.51 4.01 3.51 1t1pA12 GLY 1 HA3 -0.04 0.03 0.17 -0.51 4.01 3.66 1t1pA12 ILE 2 H -0.14 0.30 0.06 -0.55 8.25 7.92 1t1pA12 ILE 2 HA -0.17 0.06 0.28 -0.75 4.18 3.59 1t1pA12 ILE 2 HB -0.29 0.03 0.12 -0.04 1.89 1.71 1t1pA12 ILE 2 HG12 -0.62 -0.03 -0.04 -0.04 1.49 0.75 1t1pA12 ILE 2 HG13 -0.61 0.02 0.01 -0.04 1.21 0.59 1t1pA12 ILE 2 HG23 -0.19 -0.01 -0.21 -0.04 0.93 0.49 1t1pA12 ILE 2 HD13 -1.48 0.02 -0.03 -0.04 0.88 -0.65 1t1pA12 VAL 3 H -0.09 0.10 -0.36 -0.55 8.24 7.34 1t1pA12 VAL 3 HA -0.05 0.08 0.30 -0.75 4.13 3.71 1t1pA12 VAL 3 HB -0.04 -0.10 0.10 -0.04 2.12 2.04 1t1pA12 VAL 3 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 1t1pA12 VAL 3 HG23 -0.04 0.02 0.02 -0.04 0.95 0.91 1t1pA12 GLU 4 H -0.03 0.15 -0.04 -0.55 8.60 8.13 1t1pA12 GLU 4 HA -0.02 -0.20 0.50 -0.75 4.29 3.82 1t1pA12 GLU 4 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 1t1pA12 GLU 4 HB3 -0.02 -0.00 0.13 -0.04 1.99 2.06 1t1pA12 GLU 4 HG2 -0.03 0.01 0.12 -0.04 2.34 2.41 1t1pA12 GLU 4 HG3 -0.02 0.10 -0.13 -0.04 2.34 2.25 1t1pA12 GLN 5 H -0.04 0.71 -0.33 -0.55 8.47 8.26 1t1pA12 GLN 5 HA -0.01 -0.02 0.26 -0.75 4.36 3.83 1t1pA12 GLN 5 HB2 -0.05 0.09 -0.30 -0.04 2.15 1.85 1t1pA12 GLN 5 HB3 -0.05 -0.00 -0.04 -0.04 2.02 1.88 1t1pA12 GLN 5 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.22 1t1pA12 GLN 5 HG3 0.01 0.01 -0.03 -0.04 2.39 2.33 1t1pA12 GLN 5 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.87 1t1pA12 GLN 5 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1t1pA12 CYS 6 H -0.04 0.84 -0.26 -0.55 8.50 8.50 1t1pA12 CYS 6 HA 0.01 -0.00 0.45 -0.75 4.58 4.28 1t1pA12 CYS 6 HB2 -0.03 0.10 0.02 -0.04 2.97 3.02 1t1pA12 CYS 6 HB3 -0.00 -0.07 -0.03 -0.04 2.97 2.82 1t1pA12 CYS 7 H -0.02 0.74 0.13 -0.55 8.50 8.80 1t1pA12 CYS 7 HA -0.00 0.10 0.68 -0.75 4.58 4.60 1t1pA12 CYS 7 HB2 -0.01 -0.06 0.02 -0.04 2.97 2.88 1t1pA12 CYS 7 HB3 -0.01 -0.22 0.03 -0.04 2.97 2.73 1t1pA12 THR 8 H -0.01 -0.09 0.21 -0.55 8.28 7.84 1t1pA12 THR 8 HA -0.00 -0.04 0.37 -0.75 4.39 3.96 1t1pA12 THR 8 HB -0.01 0.10 0.03 -0.04 4.32 4.40 1t1pA12 THR 8 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 1t1pA12 SER 9 H -0.00 0.36 -0.74 -0.55 8.46 7.52 1t1pA12 SER 9 HA 0.00 0.08 0.76 -0.75 4.49 4.58 1t1pA12 SER 9 HB2 0.00 -0.11 -0.01 -0.04 3.95 3.80 1t1pA12 SER 9 HB3 0.01 0.28 0.21 -0.04 3.93 4.39 1t1pA12 ILE 10 H 0.01 0.14 0.22 -0.55 8.25 8.07 1t1pA12 ILE 10 HA 0.01 0.46 0.83 -0.75 4.18 4.74 1t1pA12 ILE 10 HB 0.01 -0.12 -0.01 -0.04 1.89 1.74 1t1pA12 ILE 10 HG12 0.01 -0.15 0.00 -0.04 1.49 1.31 1t1pA12 ILE 10 HG13 0.01 0.33 0.22 -0.04 1.21 1.73 1t1pA12 ILE 10 HG23 0.02 -0.08 0.06 -0.04 0.93 0.89 1t1pA12 ILE 10 HD13 0.01 -0.00 -0.34 -0.04 0.88 0.50 1t1pA12 CYS 11 H 0.02 0.19 0.22 -0.55 8.50 8.39 1t1pA12 CYS 11 HA 0.05 0.22 0.91 -0.75 4.58 5.00 1t1pA12 CYS 11 HB2 0.08 -0.24 0.22 -0.04 2.97 2.99 1t1pA12 CYS 11 HB3 0.06 0.13 -0.07 -0.04 2.97 3.05 1t1pA12 SER 12 H 0.08 0.08 0.22 -0.55 8.46 8.29 1t1pA12 SER 12 HA 0.05 0.32 0.96 -0.75 4.49 5.06 1t1pA12 SER 12 HB2 0.08 -0.10 0.15 -0.04 3.95 4.03 1t1pA12 SER 12 HB3 0.05 0.17 0.04 -0.04 3.93 4.14 1t1pA12 LEU 13 H 0.06 0.24 0.17 -0.55 8.37 8.29 1t1pA12 LEU 13 HA 0.05 0.09 0.34 -0.75 4.35 4.08 1t1pA12 LEU 13 HB2 0.05 -0.01 0.15 -0.04 1.64 1.79 1t1pA12 LEU 13 HB3 0.06 0.06 -0.04 -0.04 1.64 1.68 1t1pA12 LEU 13 HG 0.03 0.04 0.04 -0.04 1.64 1.71 1t1pA12 LEU 13 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1t1pA12 LEU 13 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 1t1pA12 TYR 14 H 0.16 0.01 -0.40 -0.55 8.29 7.51 1t1pA12 TYR 14 HA -0.01 0.14 0.42 -0.75 4.56 4.35 1t1pA12 TYR 14 HB2 -0.01 0.02 0.07 -0.04 3.06 3.10 1t1pA12 TYR 14 HB3 -0.01 -0.07 0.08 -0.04 2.98 2.93 1t1pA12 TYR 14 HD2 -0.02 -0.02 -0.02 -0.04 7.15 7.05 1t1pA12 TYR 14 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 1t1pA12 GLN 15 H 0.08 0.05 -0.07 -0.55 8.47 7.99 1t1pA12 GLN 15 HA -0.34 0.13 0.43 -0.75 4.36 3.84 1t1pA12 GLN 15 HB2 0.13 -0.05 0.18 -0.04 2.15 2.37 1t1pA12 GLN 15 HB3 0.16 0.09 0.03 -0.04 2.02 2.26 1t1pA12 GLN 15 HG2 0.06 0.04 0.05 -0.04 2.40 2.50 1t1pA12 GLN 15 HG3 0.10 -0.16 0.17 -0.04 2.39 2.46 1t1pA12 GLN 15 HE21 0.08 -0.29 0.19 -0.04 6.97 6.91 1t1pA12 GLN 15 HE22 0.07 0.15 0.08 -0.04 7.69 7.95 1t1pA12 LEU 16 H 0.09 0.33 -0.01 -0.55 8.37 8.23 1t1pA12 LEU 16 HA 0.28 0.03 0.29 -0.75 4.35 4.20 1t1pA12 LEU 16 HB2 0.06 0.05 0.03 -0.04 1.64 1.74 1t1pA12 LEU 16 HB3 0.05 0.04 -0.10 -0.04 1.64 1.60 1t1pA12 LEU 16 HG 0.06 0.01 0.02 -0.04 1.64 1.69 1t1pA12 LEU 16 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.90 1t1pA12 LEU 16 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 1t1pA12 GLU 17 H -0.03 0.20 -0.85 -0.55 8.60 7.38 1t1pA12 GLU 17 HA -0.01 -0.01 0.54 -0.75 4.29 4.05 1t1pA12 GLU 17 HB2 0.00 -0.10 0.11 -0.04 2.09 2.07 1t1pA12 GLU 17 HB3 -0.04 0.23 0.28 -0.04 1.99 2.41 1t1pA12 GLU 17 HG2 0.00 -0.08 -0.02 -0.04 2.34 2.21 1t1pA12 GLU 17 HG3 -0.13 0.09 -0.40 -0.04 2.34 1.85 1t1pA12 ASN 18 H -0.30 0.37 0.00 -0.55 8.53 8.05 1t1pA12 ASN 18 HA -0.32 -0.00 0.44 -0.75 4.76 4.12 1t1pA12 ASN 18 HB2 -0.57 -0.09 0.12 -0.04 2.88 2.31 1t1pA12 ASN 18 HB3 -0.64 0.04 0.29 -0.04 2.79 2.44 1t1pA12 ASN 18 HD21 -0.64 -0.04 -0.06 -0.04 7.03 6.25 1t1pA12 ASN 18 HD22 -0.41 -0.04 0.01 -0.04 7.74 7.26 1t1pA12 TYR 19 H -0.11 0.23 -0.70 -0.55 8.29 7.17 1t1pA12 TYR 19 HA -0.05 0.13 0.78 -0.75 4.56 4.67 1t1pA12 TYR 19 HB2 -0.04 0.08 0.04 -0.04 3.06 3.10 1t1pA12 TYR 19 HB3 -0.03 -0.08 0.05 -0.04 2.98 2.88 1t1pA12 TYR 19 HD2 -0.04 0.01 -0.17 -0.04 7.15 6.90 1t1pA12 TYR 19 HE2 -0.03 -0.07 -0.13 -0.04 6.85 6.58 1t1pA12 CYS 20 H 0.01 0.17 -0.19 -0.55 8.50 7.94 1t1pA12 CYS 20 HA 0.03 -0.04 0.33 -0.75 4.58 4.15 1t1pA12 CYS 20 HB2 -0.02 0.21 0.11 -0.04 2.97 3.24 1t1pA12 CYS 20 HB3 0.00 -0.20 0.17 -0.04 2.97 2.90 1t1pA12 ASN 21 H 0.01 0.02 0.06 -0.55 8.53 8.07 1t1pA12 ASN 21 HA 0.01 0.15 0.27 -0.75 4.76 4.43 1t1pA12 ASN 21 HB2 0.00 -0.01 0.09 -0.04 2.88 2.92 1t1pA12 ASN 21 HB3 0.00 -0.02 0.09 -0.04 2.79 2.83 1t1pA12 ASN 21 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 1t1pA12 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71