============================================================================= 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 2.958 -0.220 9.367 -99.200 -91.000 TYR 19 0.840 -4.103 0.017 1.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1qA12 GLY 1 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 1t1qA12 GLY 1 HA3 0.06 0.05 0.19 -0.51 4.01 3.80 1t1qA12 ILE 2 H 0.03 0.25 0.11 -0.55 8.25 8.09 1t1qA12 ILE 2 HA -0.04 0.03 0.44 -0.75 4.18 3.86 1t1qA12 ILE 2 HB -0.47 0.09 0.12 -0.04 1.89 1.59 1t1qA12 ILE 2 HG12 -0.21 0.03 -0.01 -0.04 1.49 1.27 1t1qA12 ILE 2 HG13 -0.13 -0.16 0.17 -0.04 1.21 1.04 1t1qA12 ILE 2 HG23 -0.28 0.01 -0.09 -0.04 0.93 0.53 1t1qA12 ILE 2 HD13 -0.42 0.03 -0.05 -0.04 0.88 0.41 1t1qA12 VAL 3 H -0.03 0.18 -0.56 -0.55 8.24 7.27 1t1qA12 VAL 3 HA -0.04 0.07 0.38 -0.75 4.13 3.78 1t1qA12 VAL 3 HB -0.01 0.09 -0.09 -0.04 2.12 2.07 1t1qA12 VAL 3 HG13 -0.02 0.01 0.05 -0.04 0.97 0.97 1t1qA12 VAL 3 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.88 1t1qA12 GLU 4 H -0.01 0.43 -0.63 -0.55 8.60 7.84 1t1qA12 GLU 4 HA -0.01 0.18 0.85 -0.75 4.29 4.55 1t1qA12 GLU 4 HB2 0.00 0.00 -0.02 -0.04 2.09 2.04 1t1qA12 GLU 4 HB3 0.00 0.12 0.06 -0.04 1.99 2.13 1t1qA12 GLU 4 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1t1qA12 GLU 4 HG3 0.00 -0.01 -0.06 -0.04 2.34 2.23 1t1qA12 GLN 5 H -0.02 0.12 -0.08 -0.55 8.47 7.95 1t1qA12 GLN 5 HA -0.00 0.22 0.74 -0.75 4.36 4.57 1t1qA12 GLN 5 HB2 0.01 0.02 0.02 -0.04 2.15 2.15 1t1qA12 GLN 5 HB3 -0.01 -0.10 0.08 -0.04 2.02 1.95 1t1qA12 GLN 5 HG2 0.02 -0.05 -0.06 -0.04 2.40 2.26 1t1qA12 GLN 5 HG3 0.01 0.07 -0.16 -0.04 2.39 2.27 1t1qA12 GLN 5 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1t1qA12 GLN 5 HE22 0.02 0.00 -0.03 -0.04 7.69 7.63 1t1qA12 CYS 6 H -0.04 0.16 0.12 -0.55 8.50 8.20 1t1qA12 CYS 6 HA -0.02 0.06 0.24 -0.75 4.58 4.10 1t1qA12 CYS 6 HB2 -0.07 0.06 0.04 -0.04 2.97 2.97 1t1qA12 CYS 6 HB3 -0.05 0.00 0.04 -0.04 2.97 2.92 1t1qA12 CYS 7 H -0.03 0.00 -0.61 -0.55 8.50 7.32 1t1qA12 CYS 7 HA -0.02 0.07 0.47 -0.75 4.58 4.35 1t1qA12 CYS 7 HB2 -0.02 0.12 -0.11 -0.04 2.97 2.92 1t1qA12 CYS 7 HB3 -0.02 -0.01 -0.03 -0.04 2.97 2.87 1t1qA12 THR 8 H -0.01 0.07 -0.32 -0.55 8.28 7.48 1t1qA12 THR 8 HA -0.01 0.02 0.44 -0.75 4.39 4.09 1t1qA12 THR 8 HB -0.00 0.37 0.15 -0.04 4.32 4.79 1t1qA12 THR 8 HG23 -0.00 -0.04 -0.00 -0.04 1.22 1.14 1t1qA12 SER 9 H -0.01 0.38 -0.60 -0.55 8.46 7.69 1t1qA12 SER 9 HA -0.00 0.05 0.57 -0.75 4.49 4.36 1t1qA12 SER 9 HB2 0.00 -0.03 -0.05 -0.04 3.95 3.84 1t1qA12 SER 9 HB3 0.00 -0.13 0.13 -0.04 3.93 3.89 1t1qA12 ILE 10 H 0.00 0.05 0.11 -0.55 8.25 7.87 1t1qA12 ILE 10 HA -0.00 0.23 0.80 -0.75 4.18 4.45 1t1qA12 ILE 10 HB 0.01 -0.04 0.05 -0.04 1.89 1.86 1t1qA12 ILE 10 HG12 -0.00 0.14 -0.16 -0.04 1.49 1.42 1t1qA12 ILE 10 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 1t1qA12 ILE 10 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1t1qA12 ILE 10 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 1t1qA12 CYS 11 H 0.00 0.23 0.17 -0.55 8.50 8.35 1t1qA12 CYS 11 HA 0.02 0.19 0.84 -0.75 4.58 4.87 1t1qA12 CYS 11 HB2 0.01 -0.04 -0.11 -0.04 2.97 2.79 1t1qA12 CYS 11 HB3 -0.00 0.03 -0.09 -0.04 2.97 2.87 1t1qA12 SER 12 H 0.06 0.16 0.15 -0.55 8.46 8.28 1t1qA12 SER 12 HA 0.04 0.23 0.82 -0.75 4.49 4.83 1t1qA12 SER 12 HB2 0.15 -0.14 0.09 -0.04 3.95 4.01 1t1qA12 SER 12 HB3 0.07 0.10 0.11 -0.04 3.93 4.17 1t1qA12 LEU 13 H 0.05 0.27 0.17 -0.55 8.37 8.32 1t1qA12 LEU 13 HA 0.03 0.06 0.30 -0.75 4.35 3.99 1t1qA12 LEU 13 HB2 0.06 0.06 -0.07 -0.04 1.64 1.65 1t1qA12 LEU 13 HB3 0.03 0.07 0.10 -0.04 1.64 1.80 1t1qA12 LEU 13 HG 0.04 0.08 0.04 -0.04 1.64 1.75 1t1qA12 LEU 13 HD13 0.03 0.02 0.12 -0.04 0.93 1.06 1t1qA12 LEU 13 HD23 0.07 -0.02 0.05 -0.04 0.89 0.95 1t1qA12 TYR 14 H 0.17 -0.04 -0.81 -0.55 8.29 7.06 1t1qA12 TYR 14 HA 0.02 0.10 0.36 -0.75 4.56 4.28 1t1qA12 TYR 14 HB2 0.01 0.01 0.05 -0.04 3.06 3.10 1t1qA12 TYR 14 HB3 0.02 -0.08 0.07 -0.04 2.98 2.95 1t1qA12 TYR 14 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.08 1t1qA12 TYR 14 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 1t1qA12 GLN 15 H 0.07 0.46 0.02 -0.55 8.47 8.48 1t1qA12 GLN 15 HA -0.28 0.14 0.49 -0.75 4.36 3.95 1t1qA12 GLN 15 HB2 0.03 -0.07 0.15 -0.04 2.15 2.23 1t1qA12 GLN 15 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 1t1qA12 GLN 15 HG2 0.02 0.04 0.03 -0.04 2.40 2.45 1t1qA12 GLN 15 HG3 -0.08 0.02 -0.02 -0.04 2.39 2.27 1t1qA12 GLN 15 HE21 0.20 0.04 -0.00 -0.04 6.97 7.17 1t1qA12 GLN 15 HE22 0.13 0.01 0.03 -0.04 7.69 7.82 1t1qA12 LEU 16 H 0.01 0.25 -0.32 -0.55 8.37 7.77 1t1qA12 LEU 16 HA 0.09 0.13 0.59 -0.75 4.35 4.40 1t1qA12 LEU 16 HB2 -0.00 -0.06 -0.06 -0.04 1.64 1.47 1t1qA12 LEU 16 HB3 0.01 0.04 -0.02 -0.04 1.64 1.63 1t1qA12 LEU 16 HG -0.06 0.00 -0.02 -0.04 1.64 1.52 1t1qA12 LEU 16 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.91 1t1qA12 LEU 16 HD23 -0.21 -0.01 -0.00 -0.04 0.89 0.63 1t1qA12 GLU 17 H -0.01 0.41 -0.44 -0.55 8.60 8.01 1t1qA12 GLU 17 HA 0.03 0.03 0.50 -0.75 4.29 4.10 1t1qA12 GLU 17 HB2 0.03 0.22 0.14 -0.04 2.09 2.44 1t1qA12 GLU 17 HB3 -0.00 0.02 0.11 -0.04 1.99 2.07 1t1qA12 GLU 17 HG2 0.02 -0.02 0.12 -0.04 2.34 2.42 1t1qA12 GLU 17 HG3 0.03 -0.04 0.01 -0.04 2.34 2.31 1t1qA12 ASN 18 H 0.08 0.15 -1.14 -0.55 8.53 7.07 1t1qA12 ASN 18 HA -0.11 0.19 0.88 -0.75 4.76 4.96 1t1qA12 ASN 18 HB2 -0.20 0.05 0.01 -0.04 2.88 2.70 1t1qA12 ASN 18 HB3 -0.29 -0.01 0.08 -0.04 2.79 2.52 1t1qA12 ASN 18 HD21 -0.30 0.02 -0.01 -0.04 7.03 6.69 1t1qA12 ASN 18 HD22 -0.13 -0.04 0.02 -0.04 7.74 7.55 1t1qA12 TYR 19 H 0.14 0.29 -0.22 -0.55 8.29 7.95 1t1qA12 TYR 19 HA -0.03 0.23 0.88 -0.75 4.56 4.89 1t1qA12 TYR 19 HB2 -0.03 0.08 0.14 -0.04 3.06 3.20 1t1qA12 TYR 19 HB3 -0.02 -0.04 0.22 -0.04 2.98 3.10 1t1qA12 TYR 19 HD2 -0.04 -0.00 -0.01 -0.04 7.15 7.06 1t1qA12 TYR 19 HE2 -0.04 0.00 0.01 -0.04 6.85 6.78 1t1qA12 CYS 20 H -0.00 0.17 -0.27 -0.55 8.50 7.85 1t1qA12 CYS 20 HA 0.04 0.16 0.86 -0.75 4.58 4.88 1t1qA12 CYS 20 HB2 0.00 0.02 -0.08 -0.04 2.97 2.87 1t1qA12 CYS 20 HB3 0.02 -0.03 0.05 -0.04 2.97 2.97 1t1qA12 ASN 21 H 0.01 0.11 0.04 -0.55 8.53 8.15 1t1qA12 ASN 21 HA -0.00 0.10 0.15 -0.75 4.76 4.26 1t1qA12 ASN 21 HB2 0.01 -0.00 0.10 -0.04 2.88 2.95 1t1qA12 ASN 21 HB3 0.00 0.01 0.06 -0.04 2.79 2.82 1t1qA12 ASN 21 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 1t1qA12 ASN 21 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70