============================================================================= 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 5.259 -6.319 9.115 -99.200 -91.000 TYR 19 0.840 -2.513 0.032 4.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA19 GLY 1 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.60 1a7fA19 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 1a7fA19 ILE 2 H 0.01 -0.17 0.09 -0.55 8.25 7.63 1a7fA19 ILE 2 HA 0.00 0.16 0.43 -0.75 4.18 4.01 1a7fA19 ILE 2 HB -0.06 0.30 -0.08 -0.04 1.89 2.01 1a7fA19 ILE 2 HG12 0.24 -0.05 -0.16 -0.04 1.49 1.47 1a7fA19 ILE 2 HG13 -0.07 -0.00 0.06 -0.04 1.21 1.15 1a7fA19 ILE 2 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 1a7fA19 ILE 2 HD13 -0.27 0.01 0.01 -0.04 0.88 0.60 1a7fA19 VAL 3 H 0.04 0.13 0.16 -0.55 8.24 8.02 1a7fA19 VAL 3 HA 0.06 0.19 0.70 -0.75 4.13 4.33 1a7fA19 VAL 3 HB 0.03 0.02 0.07 -0.04 2.12 2.19 1a7fA19 VAL 3 HG13 0.02 0.01 0.09 -0.04 0.97 1.04 1a7fA19 VAL 3 HG23 0.06 0.04 -0.02 -0.04 0.95 0.98 1a7fA19 GLU 4 H 0.03 -0.06 -0.16 -0.55 8.60 7.87 1a7fA19 GLU 4 HA 0.01 0.15 0.64 -0.75 4.29 4.34 1a7fA19 GLU 4 HB2 0.01 0.07 0.18 -0.04 2.09 2.31 1a7fA19 GLU 4 HB3 0.01 0.01 0.08 -0.04 1.99 2.06 1a7fA19 GLU 4 HG2 0.01 -0.18 0.09 -0.04 2.34 2.22 1a7fA19 GLU 4 HG3 0.01 0.06 -0.07 -0.04 2.34 2.30 1a7fA19 GLN 5 H 0.02 0.18 -0.56 -0.55 8.47 7.56 1a7fA19 GLN 5 HA 0.02 0.22 0.78 -0.75 4.36 4.62 1a7fA19 GLN 5 HB2 0.05 0.07 -0.15 -0.04 2.15 2.07 1a7fA19 GLN 5 HB3 0.03 0.00 -0.11 -0.04 2.02 1.90 1a7fA19 GLN 5 HG2 0.02 0.03 0.05 -0.04 2.40 2.46 1a7fA19 GLN 5 HG3 0.03 -0.01 -0.29 -0.04 2.39 2.08 1a7fA19 GLN 5 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 1a7fA19 GLN 5 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 1a7fA19 CYS 6 H 0.01 0.13 0.08 -0.55 8.50 8.17 1a7fA19 CYS 6 HA -0.01 0.17 0.85 -0.75 4.58 4.84 1a7fA19 CYS 6 HB2 -0.04 0.05 0.06 -0.04 2.97 3.00 1a7fA19 CYS 6 HB3 -0.04 -0.03 0.17 -0.04 2.97 3.03 1a7fA19 CYS 7 H 0.00 0.01 -0.04 -0.55 8.50 7.92 1a7fA19 CYS 7 HA -0.01 0.08 0.42 -0.75 4.58 4.31 1a7fA19 CYS 7 HB2 0.00 -0.07 0.17 -0.04 2.97 3.03 1a7fA19 CYS 7 HB3 0.00 0.02 -0.06 -0.04 2.97 2.88 1a7fA19 THR 8 H -0.00 -0.08 -0.46 -0.55 8.28 7.19 1a7fA19 THR 8 HA -0.00 0.18 0.78 -0.75 4.39 4.59 1a7fA19 THR 8 HB -0.00 -0.12 0.09 -0.04 4.32 4.25 1a7fA19 THR 8 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.11 1a7fA19 SER 9 H -0.00 -0.03 0.02 -0.55 8.46 7.91 1a7fA19 SER 9 HA -0.00 0.11 0.47 -0.75 4.49 4.31 1a7fA19 SER 9 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 1a7fA19 SER 9 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 1a7fA19 ILE 10 H -0.01 0.10 0.08 -0.55 8.25 7.88 1a7fA19 ILE 10 HA -0.03 0.20 0.82 -0.75 4.18 4.42 1a7fA19 ILE 10 HB -0.01 -0.06 0.24 -0.04 1.89 2.02 1a7fA19 ILE 10 HG12 -0.02 0.10 -0.06 -0.04 1.49 1.47 1a7fA19 ILE 10 HG13 -0.01 -0.07 -0.02 -0.04 1.21 1.07 1a7fA19 ILE 10 HG23 -0.02 0.01 0.02 -0.04 0.93 0.89 1a7fA19 ILE 10 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 1a7fA19 CYS 11 H -0.05 0.24 0.01 -0.55 8.50 8.15 1a7fA19 CYS 11 HA -0.05 0.03 0.34 -0.75 4.58 4.14 1a7fA19 CYS 11 HB2 -0.12 0.03 0.06 -0.04 2.97 2.90 1a7fA19 CYS 11 HB3 -0.20 -0.09 0.15 -0.04 2.97 2.79 1a7fA19 SER 12 H -0.28 0.06 0.16 -0.55 8.46 7.85 1a7fA19 SER 12 HA -0.06 0.30 0.83 -0.75 4.49 4.81 1a7fA19 SER 12 HB2 0.08 0.14 0.06 -0.04 3.95 4.20 1a7fA19 SER 12 HB3 -0.11 -0.03 0.11 -0.04 3.93 3.87 1a7fA19 LEU 13 H -0.03 0.23 0.16 -0.55 8.37 8.18 1a7fA19 LEU 13 HA -0.11 0.11 0.43 -0.75 4.35 4.03 1a7fA19 LEU 13 HB2 -0.02 0.03 0.15 -0.04 1.64 1.77 1a7fA19 LEU 13 HB3 0.01 0.05 -0.03 -0.04 1.64 1.62 1a7fA19 LEU 13 HG -0.06 0.03 0.03 -0.04 1.64 1.60 1a7fA19 LEU 13 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 1a7fA19 LEU 13 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 1a7fA19 TYR 14 H 0.05 0.07 -0.21 -0.55 8.29 7.65 1a7fA19 TYR 14 HA 0.00 0.11 0.35 -0.75 4.56 4.27 1a7fA19 TYR 14 HB2 0.01 0.07 0.07 -0.04 3.06 3.17 1a7fA19 TYR 14 HB3 0.00 -0.01 0.08 -0.04 2.98 3.01 1a7fA19 TYR 14 HD2 0.01 0.01 -0.17 -0.04 7.15 6.95 1a7fA19 TYR 14 HE2 0.01 0.04 -0.04 -0.04 6.85 6.81 1a7fA19 GLN 15 H -0.59 0.21 -0.64 -0.55 8.47 6.89 1a7fA19 GLN 15 HA -0.09 0.14 0.52 -0.75 4.36 4.17 1a7fA19 GLN 15 HB2 -0.59 -0.08 0.10 -0.04 2.15 1.54 1a7fA19 GLN 15 HB3 -0.24 0.04 0.01 -0.04 2.02 1.80 1a7fA19 GLN 15 HG2 -0.08 0.01 0.01 -0.04 2.40 2.29 1a7fA19 GLN 15 HG3 -0.11 -0.02 -0.02 -0.04 2.39 2.20 1a7fA19 GLN 15 HE21 0.09 0.00 0.03 -0.04 6.97 7.06 1a7fA19 GLN 15 HE22 0.18 0.04 -0.01 -0.04 7.69 7.86 1a7fA19 LEU 16 H -0.22 0.19 -0.02 -0.55 8.37 7.77 1a7fA19 LEU 16 HA -0.74 0.10 0.36 -0.75 4.35 3.32 1a7fA19 LEU 16 HB2 -0.21 0.01 0.11 -0.04 1.64 1.51 1a7fA19 LEU 16 HB3 -0.27 0.00 0.01 -0.04 1.64 1.34 1a7fA19 LEU 16 HG -0.47 -0.04 -0.02 -0.04 1.64 1.07 1a7fA19 LEU 16 HD13 -0.21 0.01 -0.03 -0.04 0.93 0.65 1a7fA19 LEU 16 HD23 -0.96 0.01 0.01 -0.04 0.89 -0.10 1a7fA19 GLU 17 H -0.02 0.26 -0.67 -0.55 8.60 7.63 1a7fA19 GLU 17 HA 0.04 0.01 0.33 -0.75 4.29 3.91 1a7fA19 GLU 17 HB2 0.06 0.02 0.06 -0.04 2.09 2.18 1a7fA19 GLU 17 HB3 0.09 0.12 -0.05 -0.04 1.99 2.11 1a7fA19 GLU 17 HG2 0.05 -0.00 0.07 -0.04 2.34 2.42 1a7fA19 GLU 17 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 1a7fA19 ASN 18 H 0.19 0.39 -0.67 -0.55 8.53 7.89 1a7fA19 ASN 18 HA 0.08 0.12 0.66 -0.75 4.76 4.87 1a7fA19 ASN 18 HB2 0.15 0.13 0.11 -0.04 2.88 3.23 1a7fA19 ASN 18 HB3 0.04 -0.04 0.19 -0.04 2.79 2.94 1a7fA19 ASN 18 HD21 0.13 0.07 0.09 -0.04 7.03 7.27 1a7fA19 ASN 18 HD22 0.11 -0.04 0.01 -0.04 7.74 7.78 1a7fA19 TYR 19 H 0.25 0.35 -0.56 -0.55 8.29 7.77 1a7fA19 TYR 19 HA -0.00 0.17 0.86 -0.75 4.56 4.83 1a7fA19 TYR 19 HB2 -0.01 0.27 0.12 -0.04 3.06 3.40 1a7fA19 TYR 19 HB3 -0.01 -0.07 0.12 -0.04 2.98 2.98 1a7fA19 TYR 19 HD2 -0.01 -0.08 -0.23 -0.04 7.15 6.79 1a7fA19 TYR 19 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 1a7fA19 CYS 20 H 0.09 0.20 -0.14 -0.55 8.50 8.11 1a7fA19 CYS 20 HA 0.05 0.16 0.68 -0.75 4.58 4.71 1a7fA19 CYS 20 HB2 0.04 0.07 0.13 -0.04 2.97 3.17 1a7fA19 CYS 20 HB3 0.03 0.01 0.21 -0.04 2.97 3.17 1a7fA19 ASN 21 H 0.00 0.21 -0.79 -0.55 8.53 7.40 1a7fA19 ASN 21 HA 0.00 0.13 0.30 -0.75 4.76 4.43 1a7fA19 ASN 21 HB2 -0.04 0.04 -0.01 -0.04 2.88 2.83 1a7fA19 ASN 21 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.74 1a7fA19 ASN 21 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.93 1a7fA19 ASN 21 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66