============================================================================= 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 4.640 -9.204 7.388 -99.200 -91.000 TYR 19 0.840 -2.048 -0.401 5.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA11 GLY 1 HA2 -0.00 0.04 0.13 -0.51 4.01 3.66 1a7fA11 GLY 1 HA3 0.00 -0.17 0.20 -0.51 4.01 3.53 1a7fA11 ILE 2 H 0.01 -0.10 0.14 -0.55 8.25 7.76 1a7fA11 ILE 2 HA 0.05 0.29 0.90 -0.75 4.18 4.67 1a7fA11 ILE 2 HB -0.05 0.07 -0.09 -0.04 1.89 1.79 1a7fA11 ILE 2 HG12 -0.00 0.02 -0.06 -0.04 1.49 1.41 1a7fA11 ILE 2 HG13 0.29 -0.03 -0.06 -0.04 1.21 1.37 1a7fA11 ILE 2 HG23 0.02 -0.01 0.05 -0.04 0.93 0.95 1a7fA11 ILE 2 HD13 -0.48 0.02 0.01 -0.04 0.88 0.38 1a7fA11 VAL 3 H 0.04 0.01 0.21 -0.55 8.24 7.94 1a7fA11 VAL 3 HA 0.06 0.23 0.69 -0.75 4.13 4.35 1a7fA11 VAL 3 HB 0.02 -0.01 0.08 -0.04 2.12 2.18 1a7fA11 VAL 3 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 1a7fA11 VAL 3 HG23 0.06 0.03 -0.01 -0.04 0.95 0.99 1a7fA11 GLU 4 H 0.02 -0.03 0.00 -0.55 8.60 8.05 1a7fA11 GLU 4 HA 0.01 0.10 0.42 -0.75 4.29 4.07 1a7fA11 GLU 4 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 1a7fA11 GLU 4 HB3 0.01 0.13 -0.08 -0.04 1.99 2.01 1a7fA11 GLU 4 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1a7fA11 GLU 4 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 1a7fA11 GLN 5 H 0.03 0.04 -0.95 -0.55 8.47 7.04 1a7fA11 GLN 5 HA 0.01 0.10 0.26 -0.75 4.36 3.98 1a7fA11 GLN 5 HB2 0.04 0.09 -0.12 -0.04 2.15 2.11 1a7fA11 GLN 5 HB3 0.02 -0.07 -0.04 -0.04 2.02 1.88 1a7fA11 GLN 5 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.28 1a7fA11 GLN 5 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.27 1a7fA11 GLN 5 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.90 1a7fA11 GLN 5 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 1a7fA11 CYS 6 H 0.01 0.18 -0.22 -0.55 8.50 7.92 1a7fA11 CYS 6 HA 0.00 0.12 0.69 -0.75 4.58 4.63 1a7fA11 CYS 6 HB2 -0.01 0.26 -0.24 -0.04 2.97 2.94 1a7fA11 CYS 6 HB3 -0.01 0.06 -0.56 -0.04 2.97 2.42 1a7fA11 CYS 7 H 0.00 0.15 -0.45 -0.55 8.50 7.66 1a7fA11 CYS 7 HA -0.00 0.04 0.35 -0.75 4.58 4.22 1a7fA11 CYS 7 HB2 0.01 -0.03 0.13 -0.04 2.97 3.03 1a7fA11 CYS 7 HB3 0.00 -0.01 -0.09 -0.04 2.97 2.83 1a7fA11 THR 8 H 0.00 -0.06 -0.43 -0.55 8.28 7.25 1a7fA11 THR 8 HA -0.00 0.19 0.86 -0.75 4.39 4.69 1a7fA11 THR 8 HB 0.00 -0.01 -0.03 -0.04 4.32 4.24 1a7fA11 THR 8 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1a7fA11 SER 9 H 0.00 -0.14 -0.11 -0.55 8.46 7.66 1a7fA11 SER 9 HA 0.00 0.15 0.73 -0.75 4.49 4.62 1a7fA11 SER 9 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 1a7fA11 SER 9 HB3 0.00 0.06 0.18 -0.04 3.93 4.13 1a7fA11 ILE 10 H 0.00 0.08 0.17 -0.55 8.25 7.94 1a7fA11 ILE 10 HA -0.01 0.24 0.84 -0.75 4.18 4.50 1a7fA11 ILE 10 HB 0.00 -0.02 -0.01 -0.04 1.89 1.82 1a7fA11 ILE 10 HG12 0.00 -0.06 0.07 -0.04 1.49 1.47 1a7fA11 ILE 10 HG13 0.00 -0.00 0.01 -0.04 1.21 1.18 1a7fA11 ILE 10 HG23 -0.00 0.00 0.09 -0.04 0.93 0.98 1a7fA11 ILE 10 HD13 -0.00 0.03 -0.19 -0.04 0.88 0.68 1a7fA11 CYS 11 H -0.01 0.21 0.17 -0.55 8.50 8.31 1a7fA11 CYS 11 HA -0.00 0.17 0.64 -0.75 4.58 4.63 1a7fA11 CYS 11 HB2 -0.04 -0.07 0.01 -0.04 2.97 2.83 1a7fA11 CYS 11 HB3 -0.02 0.10 -0.21 -0.04 2.97 2.81 1a7fA11 SER 12 H -0.04 0.20 0.08 -0.55 8.46 8.16 1a7fA11 SER 12 HA 0.06 0.12 0.66 -0.75 4.49 4.58 1a7fA11 SER 12 HB2 -0.48 -0.11 0.10 -0.04 3.95 3.42 1a7fA11 SER 12 HB3 0.16 0.09 0.10 -0.04 3.93 4.24 1a7fA11 LEU 13 H 0.01 0.32 0.23 -0.55 8.37 8.39 1a7fA11 LEU 13 HA -0.13 0.13 0.40 -0.75 4.35 4.00 1a7fA11 LEU 13 HB2 0.00 0.02 0.15 -0.04 1.64 1.77 1a7fA11 LEU 13 HB3 -0.02 0.03 0.02 -0.04 1.64 1.62 1a7fA11 LEU 13 HG -0.04 0.04 0.03 -0.04 1.64 1.63 1a7fA11 LEU 13 HD13 -0.11 0.00 0.03 -0.04 0.93 0.82 1a7fA11 LEU 13 HD23 -0.05 0.04 -0.08 -0.04 0.89 0.76 1a7fA11 TYR 14 H 0.11 0.06 -0.33 -0.55 8.29 7.57 1a7fA11 TYR 14 HA -0.02 0.14 0.47 -0.75 4.56 4.40 1a7fA11 TYR 14 HB2 -0.01 0.05 0.09 -0.04 3.06 3.15 1a7fA11 TYR 14 HB3 -0.01 -0.01 0.08 -0.04 2.98 3.00 1a7fA11 TYR 14 HD2 -0.00 -0.03 -0.09 -0.04 7.15 6.98 1a7fA11 TYR 14 HE2 0.00 0.02 -0.03 -0.04 6.85 6.79 1a7fA11 GLN 15 H -0.59 0.30 -0.43 -0.55 8.47 7.20 1a7fA11 GLN 15 HA -0.25 0.12 0.55 -0.75 4.36 4.02 1a7fA11 GLN 15 HB2 -0.69 -0.05 0.08 -0.04 2.15 1.44 1a7fA11 GLN 15 HB3 -0.25 0.10 0.00 -0.04 2.02 1.83 1a7fA11 GLN 15 HG2 -0.04 -0.02 0.15 -0.04 2.40 2.44 1a7fA11 GLN 15 HG3 -0.15 -0.00 0.06 -0.04 2.39 2.26 1a7fA11 GLN 15 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1a7fA11 GLN 15 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1a7fA11 LEU 16 H -0.19 0.35 -0.53 -0.55 8.37 7.45 1a7fA11 LEU 16 HA -0.56 0.09 0.33 -0.75 4.35 3.45 1a7fA11 LEU 16 HB2 -0.18 0.28 0.14 -0.04 1.64 1.84 1a7fA11 LEU 16 HB3 -0.18 -0.01 -0.03 -0.04 1.64 1.37 1a7fA11 LEU 16 HG -0.49 -0.03 -0.00 -0.04 1.64 1.08 1a7fA11 LEU 16 HD13 -0.19 0.00 0.01 -0.04 0.93 0.71 1a7fA11 LEU 16 HD23 -1.23 0.00 0.02 -0.04 0.89 -0.36 1a7fA11 GLU 17 H -0.03 0.21 -0.62 -0.55 8.60 7.62 1a7fA11 GLU 17 HA 0.03 0.04 0.34 -0.75 4.29 3.95 1a7fA11 GLU 17 HB2 0.04 0.10 0.07 -0.04 2.09 2.26 1a7fA11 GLU 17 HB3 0.04 -0.01 -0.00 -0.04 1.99 1.98 1a7fA11 GLU 17 HG2 0.03 -0.01 0.06 -0.04 2.34 2.37 1a7fA11 GLU 17 HG3 0.03 0.03 0.04 -0.04 2.34 2.41 1a7fA11 ASN 18 H 0.12 0.40 -0.60 -0.55 8.53 7.91 1a7fA11 ASN 18 HA 0.06 0.09 0.70 -0.75 4.76 4.86 1a7fA11 ASN 18 HB2 0.06 -0.05 0.06 -0.04 2.88 2.91 1a7fA11 ASN 18 HB3 0.11 0.07 0.11 -0.04 2.79 3.05 1a7fA11 ASN 18 HD21 0.02 0.01 0.05 -0.04 7.03 7.08 1a7fA11 ASN 18 HD22 0.00 -0.03 0.04 -0.04 7.74 7.72 1a7fA11 TYR 19 H 0.22 0.33 -0.58 -0.55 8.29 7.71 1a7fA11 TYR 19 HA -0.01 0.21 0.78 -0.75 4.56 4.78 1a7fA11 TYR 19 HB2 -0.02 0.26 0.11 -0.04 3.06 3.38 1a7fA11 TYR 19 HB3 -0.01 -0.05 0.14 -0.04 2.98 3.01 1a7fA11 TYR 19 HD2 -0.02 -0.09 -0.28 -0.04 7.15 6.71 1a7fA11 TYR 19 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.65 1a7fA11 CYS 20 H 0.07 0.09 -0.16 -0.55 8.50 7.96 1a7fA11 CYS 20 HA 0.05 0.08 0.52 -0.75 4.58 4.47 1a7fA11 CYS 20 HB2 0.03 0.05 0.16 -0.04 2.97 3.17 1a7fA11 CYS 20 HB3 0.02 -0.01 -0.03 -0.04 2.97 2.91 1a7fA11 ASN 21 H 0.00 0.03 -0.13 -0.55 8.53 7.89 1a7fA11 ASN 21 HA -0.01 0.25 0.61 -0.75 4.76 4.86 1a7fA11 ASN 21 HB2 -0.00 -0.04 0.01 -0.04 2.88 2.80 1a7fA11 ASN 21 HB3 -0.02 0.02 0.03 -0.04 2.79 2.79 1a7fA11 ASN 21 HD21 0.00 -0.03 -0.15 -0.04 7.03 6.82 1a7fA11 ASN 21 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.66