============================================================================= 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 -19.677 13.758 5.432 -99.200 -91.000 TYR 19 0.840 -7.142 18.698 6.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA15 GLY 1 HA2 0.06 0.01 0.15 -0.51 4.01 3.72 2aiyA15 GLY 1 HA3 0.03 -0.12 0.16 -0.51 4.01 3.57 2aiyA15 ILE 2 H -0.01 -0.10 0.15 -0.55 8.25 7.74 2aiyA15 ILE 2 HA -0.07 0.28 0.82 -0.75 4.18 4.45 2aiyA15 ILE 2 HB -0.40 0.16 -0.15 -0.04 1.89 1.47 2aiyA15 ILE 2 HG12 -0.27 -0.07 -0.17 -0.04 1.49 0.94 2aiyA15 ILE 2 HG13 -0.66 0.03 0.05 -0.04 1.21 0.59 2aiyA15 ILE 2 HG23 -0.12 -0.05 0.03 -0.04 0.93 0.74 2aiyA15 ILE 2 HD13 -0.61 0.02 -0.03 -0.04 0.88 0.23 2aiyA15 VAL 3 H -0.04 0.06 0.20 -0.55 8.24 7.90 2aiyA15 VAL 3 HA -0.05 0.15 0.52 -0.75 4.13 4.00 2aiyA15 VAL 3 HB -0.02 0.10 0.04 -0.04 2.12 2.19 2aiyA15 VAL 3 HG13 -0.04 0.03 0.06 -0.04 0.97 0.98 2aiyA15 VAL 3 HG23 -0.02 0.00 0.12 -0.04 0.95 1.01 2aiyA15 GLU 4 H -0.01 0.09 -0.02 -0.55 8.60 8.11 2aiyA15 GLU 4 HA -0.01 0.19 0.36 -0.75 4.29 4.08 2aiyA15 GLU 4 HB2 0.00 -0.04 0.03 -0.04 2.09 2.03 2aiyA15 GLU 4 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 2aiyA15 GLU 4 HG2 0.00 0.04 -0.00 -0.04 2.34 2.33 2aiyA15 GLU 4 HG3 -0.00 0.07 -0.00 -0.04 2.34 2.37 2aiyA15 GLN 5 H -0.01 -0.08 -0.90 -0.55 8.47 6.94 2aiyA15 GLN 5 HA 0.02 0.19 0.57 -0.75 4.36 4.38 2aiyA15 GLN 5 HB2 0.05 0.04 -0.20 -0.04 2.15 2.00 2aiyA15 GLN 5 HB3 0.03 0.03 -0.12 -0.04 2.02 1.91 2aiyA15 GLN 5 HG2 0.06 -0.06 -0.25 -0.04 2.40 2.10 2aiyA15 GLN 5 HG3 0.05 -0.01 -0.02 -0.04 2.39 2.38 2aiyA15 GLN 5 HE21 0.16 -0.11 -0.08 -0.04 6.97 6.90 2aiyA15 GLN 5 HE22 0.27 0.06 -0.01 -0.04 7.69 7.96 2aiyA15 CYS 6 H -0.02 0.37 -0.10 -0.55 8.50 8.20 2aiyA15 CYS 6 HA -0.00 0.15 0.81 -0.75 4.58 4.78 2aiyA15 CYS 6 HB2 -0.06 0.14 0.14 -0.04 2.97 3.14 2aiyA15 CYS 6 HB3 -0.03 -0.08 0.06 -0.04 2.97 2.88 2aiyA15 CYS 7 H -0.02 0.53 0.12 -0.55 8.50 8.58 2aiyA15 CYS 7 HA -0.02 0.11 0.59 -0.75 4.58 4.50 2aiyA15 CYS 7 HB2 -0.03 -0.09 0.17 -0.04 2.97 2.99 2aiyA15 CYS 7 HB3 -0.02 0.07 0.17 -0.04 2.97 3.15 2aiyA15 THR 8 H -0.01 0.06 -1.13 -0.55 8.28 6.66 2aiyA15 THR 8 HA -0.00 0.22 0.92 -0.75 4.39 4.78 2aiyA15 THR 8 HB -0.00 0.07 -0.14 -0.04 4.32 4.21 2aiyA15 THR 8 HG23 0.00 -0.12 -0.21 -0.04 1.22 0.86 2aiyA15 SER 9 H 0.00 0.14 -0.04 -0.55 8.46 8.02 2aiyA15 SER 9 HA -0.00 0.21 0.86 -0.75 4.49 4.80 2aiyA15 SER 9 HB2 0.01 0.03 0.04 -0.04 3.95 3.98 2aiyA15 SER 9 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 2aiyA15 ILE 10 H -0.00 0.05 -0.01 -0.55 8.25 7.74 2aiyA15 ILE 10 HA -0.01 0.07 0.49 -0.75 4.18 3.98 2aiyA15 ILE 10 HB -0.00 0.30 0.20 -0.04 1.89 2.34 2aiyA15 ILE 10 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.40 2aiyA15 ILE 10 HG13 -0.01 0.01 0.01 -0.04 1.21 1.18 2aiyA15 ILE 10 HG23 -0.01 -0.04 -0.00 -0.04 0.93 0.83 2aiyA15 ILE 10 HD13 -0.01 0.01 -0.21 -0.04 0.88 0.64 2aiyA15 CYS 11 H -0.00 0.06 0.18 -0.55 8.50 8.19 2aiyA15 CYS 11 HA 0.02 0.21 0.71 -0.75 4.58 4.76 2aiyA15 CYS 11 HB2 0.01 -0.02 0.05 -0.04 2.97 2.97 2aiyA15 CYS 11 HB3 0.05 -0.06 0.08 -0.04 2.97 3.00 2aiyA15 SER 12 H 0.04 0.12 0.18 -0.55 8.46 8.25 2aiyA15 SER 12 HA -0.02 0.24 0.69 -0.75 4.49 4.64 2aiyA15 SER 12 HB2 0.05 0.16 0.12 -0.04 3.95 4.24 2aiyA15 SER 12 HB3 0.08 -0.07 0.15 -0.04 3.93 4.05 2aiyA15 LEU 13 H -0.17 0.24 0.19 -0.55 8.37 8.09 2aiyA15 LEU 13 HA -0.09 0.13 0.40 -0.75 4.35 4.04 2aiyA15 LEU 13 HB2 -0.20 0.06 0.16 -0.04 1.64 1.62 2aiyA15 LEU 13 HB3 -0.53 -0.01 0.10 -0.04 1.64 1.16 2aiyA15 LEU 13 HG -0.10 0.01 0.08 -0.04 1.64 1.59 2aiyA15 LEU 13 HD13 -0.11 0.01 0.02 -0.04 0.93 0.82 2aiyA15 LEU 13 HD23 -0.19 0.01 -0.14 -0.04 0.89 0.53 2aiyA15 TYR 14 H -0.26 0.06 -0.20 -0.55 8.29 7.33 2aiyA15 TYR 14 HA 0.01 0.16 0.47 -0.75 4.56 4.44 2aiyA15 TYR 14 HB2 0.01 -0.01 0.02 -0.04 3.06 3.04 2aiyA15 TYR 14 HB3 0.00 0.08 0.04 -0.04 2.98 3.06 2aiyA15 TYR 14 HD2 0.01 0.02 0.01 -0.04 7.15 7.15 2aiyA15 TYR 14 HE2 0.00 0.04 0.00 -0.04 6.85 6.85 2aiyA15 GLN 15 H 0.10 0.05 -0.36 -0.55 8.47 7.71 2aiyA15 GLN 15 HA 0.08 0.13 0.45 -0.75 4.36 4.27 2aiyA15 GLN 15 HB2 0.09 0.08 0.15 -0.04 2.15 2.43 2aiyA15 GLN 15 HB3 0.13 0.07 0.04 -0.04 2.02 2.22 2aiyA15 GLN 15 HG2 0.07 0.08 0.04 -0.04 2.40 2.55 2aiyA15 GLN 15 HG3 0.09 -0.11 0.07 -0.04 2.39 2.40 2aiyA15 GLN 15 HE21 0.05 0.03 0.02 -0.04 6.97 7.03 2aiyA15 GLN 15 HE22 0.05 0.07 0.03 -0.04 7.69 7.79 2aiyA15 LEU 16 H 0.08 0.34 -0.28 -0.55 8.37 7.96 2aiyA15 LEU 16 HA 0.25 0.08 0.41 -0.75 4.35 4.34 2aiyA15 LEU 16 HB2 0.04 0.16 0.08 -0.04 1.64 1.87 2aiyA15 LEU 16 HB3 0.05 -0.01 0.02 -0.04 1.64 1.67 2aiyA15 LEU 16 HG 0.03 0.10 -0.05 -0.04 1.64 1.68 2aiyA15 LEU 16 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 2aiyA15 LEU 16 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2aiyA15 GLU 17 H 0.09 0.24 -0.48 -0.55 8.60 7.90 2aiyA15 GLU 17 HA 0.06 0.06 0.45 -0.75 4.29 4.11 2aiyA15 GLU 17 HB2 0.07 0.02 0.13 -0.04 2.09 2.26 2aiyA15 GLU 17 HB3 0.07 0.14 0.06 -0.04 1.99 2.23 2aiyA15 GLU 17 HG2 0.03 0.03 0.10 -0.04 2.34 2.46 2aiyA15 GLU 17 HG3 0.04 -0.02 0.10 -0.04 2.34 2.42 2aiyA15 ASN 18 H 0.04 0.28 -0.70 -0.55 8.53 7.59 2aiyA15 ASN 18 HA -0.10 0.06 0.41 -0.75 4.76 4.38 2aiyA15 ASN 18 HB2 -0.31 0.35 0.15 -0.04 2.88 3.02 2aiyA15 ASN 18 HB3 -0.42 -0.03 0.06 -0.04 2.79 2.36 2aiyA15 ASN 18 HD21 -0.14 0.01 0.04 -0.04 7.03 6.90 2aiyA15 ASN 18 HD22 -0.05 -0.05 0.01 -0.04 7.74 7.60 2aiyA15 TYR 19 H 0.12 0.30 -0.56 -0.55 8.29 7.60 2aiyA15 TYR 19 HA 0.01 0.22 0.78 -0.75 4.56 4.82 2aiyA15 TYR 19 HB2 0.01 0.09 0.06 -0.04 3.06 3.17 2aiyA15 TYR 19 HB3 0.00 -0.07 0.14 -0.04 2.98 3.01 2aiyA15 TYR 19 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 2aiyA15 TYR 19 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 2aiyA15 CYS 20 H 0.05 0.34 -0.45 -0.55 8.50 7.88 2aiyA15 CYS 20 HA 0.06 0.01 0.51 -0.75 4.58 4.40 2aiyA15 CYS 20 HB2 0.03 0.20 0.25 -0.04 2.97 3.42 2aiyA15 CYS 20 HB3 0.03 -0.06 0.10 -0.04 2.97 3.00 2aiyA15 ASN 21 H 0.05 0.36 0.16 -0.55 8.53 8.55 2aiyA15 ASN 21 HA 0.03 0.03 0.17 -0.75 4.76 4.23 2aiyA15 ASN 21 HB2 0.02 -0.06 -0.22 -0.04 2.88 2.58 2aiyA15 ASN 21 HB3 0.01 0.15 0.08 -0.04 2.79 2.99 2aiyA15 ASN 21 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 2aiyA15 ASN 21 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70