============================================================================= 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 5.105 -5.721 8.947 -99.200 -91.000 TYR 19 0.840 -2.442 -0.126 5.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA5 GLY 1 HA2 0.02 0.01 0.10 -0.51 4.01 3.63 1a7fA5 GLY 1 HA3 0.01 0.04 0.18 -0.51 4.01 3.73 1a7fA5 ILE 2 H 0.04 -0.03 0.05 -0.55 8.25 7.76 1a7fA5 ILE 2 HA 0.11 0.13 0.48 -0.75 4.18 4.15 1a7fA5 ILE 2 HB 0.00 0.23 -0.03 -0.04 1.89 2.05 1a7fA5 ILE 2 HG12 0.22 -0.04 -0.26 -0.04 1.49 1.37 1a7fA5 ILE 2 HG13 0.21 0.02 0.01 -0.04 1.21 1.42 1a7fA5 ILE 2 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.88 1a7fA5 ILE 2 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.75 1a7fA5 VAL 3 H 0.05 0.18 0.19 -0.55 8.24 8.11 1a7fA5 VAL 3 HA 0.04 0.23 0.75 -0.75 4.13 4.39 1a7fA5 VAL 3 HB 0.02 0.01 0.09 -0.04 2.12 2.20 1a7fA5 VAL 3 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1a7fA5 VAL 3 HG23 0.06 0.04 -0.03 -0.04 0.95 0.97 1a7fA5 GLU 4 H 0.02 0.06 0.10 -0.55 8.60 8.24 1a7fA5 GLU 4 HA 0.01 0.12 0.50 -0.75 4.29 4.16 1a7fA5 GLU 4 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 1a7fA5 GLU 4 HB3 0.01 0.05 0.10 -0.04 1.99 2.12 1a7fA5 GLU 4 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 1a7fA5 GLU 4 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1a7fA5 GLN 5 H 0.03 0.06 -0.79 -0.55 8.47 7.22 1a7fA5 GLN 5 HA 0.02 0.18 0.61 -0.75 4.36 4.41 1a7fA5 GLN 5 HB2 0.04 -0.04 -0.12 -0.04 2.15 1.99 1a7fA5 GLN 5 HB3 0.03 0.10 -0.13 -0.04 2.02 1.98 1a7fA5 GLN 5 HG2 0.05 0.01 -0.05 -0.04 2.40 2.36 1a7fA5 GLN 5 HG3 0.03 -0.01 0.11 -0.04 2.39 2.48 1a7fA5 GLN 5 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 1a7fA5 GLN 5 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1a7fA5 CYS 6 H -0.00 0.24 -0.24 -0.55 8.50 7.95 1a7fA5 CYS 6 HA -0.02 0.13 0.72 -0.75 4.58 4.66 1a7fA5 CYS 6 HB2 -0.06 0.07 0.04 -0.04 2.97 2.98 1a7fA5 CYS 6 HB3 -0.07 -0.13 0.19 -0.04 2.97 2.92 1a7fA5 CYS 7 H -0.00 0.05 -0.09 -0.55 8.50 7.91 1a7fA5 CYS 7 HA -0.01 0.15 0.62 -0.75 4.58 4.58 1a7fA5 CYS 7 HB2 -0.00 0.15 0.12 -0.04 2.97 3.20 1a7fA5 CYS 7 HB3 -0.00 -0.06 0.07 -0.04 2.97 2.95 1a7fA5 THR 8 H -0.00 -0.01 -0.13 -0.55 8.28 7.59 1a7fA5 THR 8 HA -0.00 0.09 0.48 -0.75 4.39 4.20 1a7fA5 THR 8 HB 0.00 -0.05 0.03 -0.04 4.32 4.26 1a7fA5 THR 8 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 1a7fA5 SER 9 H -0.00 -0.04 -0.20 -0.55 8.46 7.67 1a7fA5 SER 9 HA -0.00 0.23 0.76 -0.75 4.49 4.72 1a7fA5 SER 9 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1a7fA5 SER 9 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.83 1a7fA5 ILE 10 H -0.01 0.12 0.06 -0.55 8.25 7.87 1a7fA5 ILE 10 HA -0.03 0.23 0.91 -0.75 4.18 4.54 1a7fA5 ILE 10 HB -0.01 -0.05 0.22 -0.04 1.89 2.00 1a7fA5 ILE 10 HG12 -0.02 0.10 -0.12 -0.04 1.49 1.41 1a7fA5 ILE 10 HG13 -0.01 -0.08 -0.13 -0.04 1.21 0.94 1a7fA5 ILE 10 HG23 -0.03 0.03 -0.01 -0.04 0.93 0.87 1a7fA5 ILE 10 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1a7fA5 CYS 11 H -0.06 0.23 0.07 -0.55 8.50 8.19 1a7fA5 CYS 11 HA -0.03 0.04 0.36 -0.75 4.58 4.20 1a7fA5 CYS 11 HB2 -0.15 0.04 0.11 -0.04 2.97 2.94 1a7fA5 CYS 11 HB3 -0.29 -0.10 0.18 -0.04 2.97 2.72 1a7fA5 SER 12 H -0.31 0.06 0.18 -0.55 8.46 7.84 1a7fA5 SER 12 HA -0.04 0.32 0.86 -0.75 4.49 4.87 1a7fA5 SER 12 HB2 0.31 0.03 0.13 -0.04 3.95 4.38 1a7fA5 SER 12 HB3 0.21 -0.17 0.14 -0.04 3.93 4.06 1a7fA5 LEU 13 H -0.02 0.23 0.15 -0.55 8.37 8.20 1a7fA5 LEU 13 HA -0.11 0.10 0.40 -0.75 4.35 3.99 1a7fA5 LEU 13 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 1a7fA5 LEU 13 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 1a7fA5 LEU 13 HG -0.05 0.02 0.04 -0.04 1.64 1.61 1a7fA5 LEU 13 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 1a7fA5 LEU 13 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1a7fA5 TYR 14 H 0.01 0.02 -0.46 -0.55 8.29 7.31 1a7fA5 TYR 14 HA 0.00 0.12 0.40 -0.75 4.56 4.33 1a7fA5 TYR 14 HB2 0.01 0.07 0.06 -0.04 3.06 3.16 1a7fA5 TYR 14 HB3 -0.00 -0.01 0.06 -0.04 2.98 2.98 1a7fA5 TYR 14 HD2 0.01 0.00 -0.18 -0.04 7.15 6.94 1a7fA5 TYR 14 HE2 0.01 0.04 -0.02 -0.04 6.85 6.83 1a7fA5 GLN 15 H -0.69 0.27 -0.36 -0.55 8.47 7.14 1a7fA5 GLN 15 HA -0.07 0.16 0.56 -0.75 4.36 4.25 1a7fA5 GLN 15 HB2 -0.65 -0.06 0.08 -0.04 2.15 1.48 1a7fA5 GLN 15 HB3 -0.41 0.00 0.12 -0.04 2.02 1.70 1a7fA5 GLN 15 HG2 -0.23 0.04 -0.12 -0.04 2.40 2.04 1a7fA5 GLN 15 HG3 0.06 0.03 -0.03 -0.04 2.39 2.40 1a7fA5 GLN 15 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 1a7fA5 GLN 15 HE22 0.09 0.02 -0.03 -0.04 7.69 7.72 1a7fA5 LEU 16 H -0.32 0.18 -0.01 -0.55 8.37 7.67 1a7fA5 LEU 16 HA -0.84 0.10 0.33 -0.75 4.35 3.19 1a7fA5 LEU 16 HB2 -0.21 -0.00 0.06 -0.04 1.64 1.45 1a7fA5 LEU 16 HB3 -0.19 0.03 0.02 -0.04 1.64 1.46 1a7fA5 LEU 16 HG -0.46 -0.05 0.00 -0.04 1.64 1.09 1a7fA5 LEU 16 HD13 -0.17 0.01 -0.03 -0.04 0.93 0.70 1a7fA5 LEU 16 HD23 -0.57 0.01 0.00 -0.04 0.89 0.29 1a7fA5 GLU 17 H -0.05 0.17 -0.82 -0.55 8.60 7.35 1a7fA5 GLU 17 HA 0.02 0.03 0.39 -0.75 4.29 3.98 1a7fA5 GLU 17 HB2 0.03 0.20 0.12 -0.04 2.09 2.40 1a7fA5 GLU 17 HB3 0.06 0.03 -0.07 -0.04 1.99 1.97 1a7fA5 GLU 17 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 1a7fA5 GLU 17 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.27 1a7fA5 ASN 18 H 0.16 0.43 -0.39 -0.55 8.53 8.18 1a7fA5 ASN 18 HA 0.09 0.11 0.68 -0.75 4.76 4.89 1a7fA5 ASN 18 HB2 0.17 0.13 0.14 -0.04 2.88 3.28 1a7fA5 ASN 18 HB3 0.07 -0.04 0.21 -0.04 2.79 2.99 1a7fA5 ASN 18 HD21 0.04 -0.01 0.04 -0.04 7.03 7.05 1a7fA5 ASN 18 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.72 1a7fA5 TYR 19 H 0.24 0.42 -0.69 -0.55 8.29 7.70 1a7fA5 TYR 19 HA -0.00 0.17 0.82 -0.75 4.56 4.79 1a7fA5 TYR 19 HB2 -0.02 0.26 0.12 -0.04 3.06 3.38 1a7fA5 TYR 19 HB3 -0.01 -0.04 0.15 -0.04 2.98 3.04 1a7fA5 TYR 19 HD2 -0.01 -0.07 -0.25 -0.04 7.15 6.78 1a7fA5 TYR 19 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.67 1a7fA5 CYS 20 H 0.08 0.18 -0.23 -0.55 8.50 7.99 1a7fA5 CYS 20 HA 0.05 0.19 0.69 -0.75 4.58 4.75 1a7fA5 CYS 20 HB2 0.03 0.03 0.09 -0.04 2.97 3.08 1a7fA5 CYS 20 HB3 0.03 -0.02 0.18 -0.04 2.97 3.11 1a7fA5 ASN 21 H -0.00 0.14 -0.76 -0.55 8.53 7.37 1a7fA5 ASN 21 HA -0.00 0.10 0.21 -0.75 4.76 4.32 1a7fA5 ASN 21 HB2 -0.05 0.05 -0.03 -0.04 2.88 2.82 1a7fA5 ASN 21 HB3 -0.03 0.00 0.01 -0.04 2.79 2.73 1a7fA5 ASN 21 HD21 -0.05 0.05 0.01 -0.04 7.03 7.00 1a7fA5 ASN 21 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.65