============================================================================= 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 4.961 -7.800 8.802 -99.200 -91.000 TYR 19 0.840 -2.227 0.110 5.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA6 GLY 1 HA2 0.00 0.04 0.15 -0.51 4.01 3.69 1a7fA6 GLY 1 HA3 0.01 -0.19 0.22 -0.51 4.01 3.54 1a7fA6 ILE 2 H 0.03 -0.15 0.14 -0.55 8.25 7.71 1a7fA6 ILE 2 HA 0.07 0.27 0.78 -0.75 4.18 4.54 1a7fA6 ILE 2 HB -0.02 0.11 -0.14 -0.04 1.89 1.79 1a7fA6 ILE 2 HG12 0.25 -0.02 -0.15 -0.04 1.49 1.52 1a7fA6 ILE 2 HG13 0.08 0.04 0.07 -0.04 1.21 1.36 1a7fA6 ILE 2 HG23 0.03 -0.01 0.04 -0.04 0.93 0.95 1a7fA6 ILE 2 HD13 -0.28 0.01 -0.00 -0.04 0.88 0.57 1a7fA6 VAL 3 H 0.05 0.01 0.22 -0.55 8.24 7.96 1a7fA6 VAL 3 HA 0.05 0.25 0.69 -0.75 4.13 4.37 1a7fA6 VAL 3 HB 0.03 -0.06 0.15 -0.04 2.12 2.20 1a7fA6 VAL 3 HG13 0.01 0.02 -0.05 -0.04 0.97 0.92 1a7fA6 VAL 3 HG23 0.06 0.03 -0.00 -0.04 0.95 1.00 1a7fA6 GLU 4 H 0.02 0.02 0.12 -0.55 8.60 8.21 1a7fA6 GLU 4 HA 0.01 0.08 0.39 -0.75 4.29 4.01 1a7fA6 GLU 4 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 1a7fA6 GLU 4 HB3 0.01 0.11 -0.07 -0.04 1.99 2.01 1a7fA6 GLU 4 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 1a7fA6 GLU 4 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 1a7fA6 GLN 5 H 0.03 -0.04 -0.83 -0.55 8.47 7.08 1a7fA6 GLN 5 HA 0.01 0.09 0.32 -0.75 4.36 4.03 1a7fA6 GLN 5 HB2 0.05 0.04 -0.21 -0.04 2.15 1.98 1a7fA6 GLN 5 HB3 0.03 0.01 -0.16 -0.04 2.02 1.86 1a7fA6 GLN 5 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.30 1a7fA6 GLN 5 HG3 0.02 0.09 -0.24 -0.04 2.39 2.22 1a7fA6 GLN 5 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1a7fA6 GLN 5 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1a7fA6 CYS 6 H 0.01 0.29 -0.27 -0.55 8.50 7.97 1a7fA6 CYS 6 HA -0.02 0.13 0.82 -0.75 4.58 4.76 1a7fA6 CYS 6 HB2 -0.05 0.06 0.09 -0.04 2.97 3.03 1a7fA6 CYS 6 HB3 -0.05 -0.12 0.20 -0.04 2.97 2.96 1a7fA6 CYS 7 H -0.00 0.16 -0.34 -0.55 8.50 7.77 1a7fA6 CYS 7 HA -0.01 0.12 0.62 -0.75 4.58 4.55 1a7fA6 CYS 7 HB2 0.00 0.03 0.07 -0.04 2.97 3.02 1a7fA6 CYS 7 HB3 -0.00 -0.01 -0.02 -0.04 2.97 2.90 1a7fA6 THR 8 H -0.01 0.11 -0.01 -0.55 8.28 7.83 1a7fA6 THR 8 HA -0.01 0.12 0.58 -0.75 4.39 4.33 1a7fA6 THR 8 HB -0.00 -0.02 0.07 -0.04 4.32 4.32 1a7fA6 THR 8 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.15 1a7fA6 SER 9 H -0.01 -0.00 -0.25 -0.55 8.46 7.65 1a7fA6 SER 9 HA -0.01 0.21 0.81 -0.75 4.49 4.74 1a7fA6 SER 9 HB2 -0.01 0.02 -0.06 -0.04 3.95 3.86 1a7fA6 SER 9 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 1a7fA6 ILE 10 H -0.02 0.13 0.03 -0.55 8.25 7.84 1a7fA6 ILE 10 HA -0.04 0.23 0.88 -0.75 4.18 4.50 1a7fA6 ILE 10 HB -0.03 -0.04 0.24 -0.04 1.89 2.02 1a7fA6 ILE 10 HG12 -0.02 0.10 -0.16 -0.04 1.49 1.36 1a7fA6 ILE 10 HG13 -0.02 -0.07 -0.05 -0.04 1.21 1.02 1a7fA6 ILE 10 HG23 -0.04 0.03 -0.00 -0.04 0.93 0.88 1a7fA6 ILE 10 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1a7fA6 CYS 11 H -0.06 0.22 -0.02 -0.55 8.50 8.10 1a7fA6 CYS 11 HA -0.07 0.04 0.32 -0.75 4.58 4.11 1a7fA6 CYS 11 HB2 -0.12 0.05 0.04 -0.04 2.97 2.89 1a7fA6 CYS 11 HB3 -0.14 -0.15 0.18 -0.04 2.97 2.81 1a7fA6 SER 12 H -0.28 0.07 0.16 -0.55 8.46 7.86 1a7fA6 SER 12 HA -0.13 0.26 0.74 -0.75 4.49 4.61 1a7fA6 SER 12 HB2 -1.25 -0.04 0.09 -0.04 3.95 2.71 1a7fA6 SER 12 HB3 -0.18 -0.08 0.15 -0.04 3.93 3.78 1a7fA6 LEU 13 H -0.09 0.22 0.17 -0.55 8.37 8.13 1a7fA6 LEU 13 HA -0.13 0.14 0.47 -0.75 4.35 4.08 1a7fA6 LEU 13 HB2 -0.04 0.07 0.11 -0.04 1.64 1.74 1a7fA6 LEU 13 HB3 -0.00 0.00 0.09 -0.04 1.64 1.69 1a7fA6 LEU 13 HG -0.02 0.05 0.00 -0.04 1.64 1.63 1a7fA6 LEU 13 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.69 1a7fA6 LEU 13 HD23 -0.07 -0.00 0.04 -0.04 0.89 0.82 1a7fA6 TYR 14 H -0.09 0.07 -0.15 -0.55 8.29 7.57 1a7fA6 TYR 14 HA 0.00 0.12 0.39 -0.75 4.56 4.32 1a7fA6 TYR 14 HB2 0.01 0.07 0.08 -0.04 3.06 3.17 1a7fA6 TYR 14 HB3 0.00 0.00 0.08 -0.04 2.98 3.03 1a7fA6 TYR 14 HD2 0.01 0.02 -0.22 -0.04 7.15 6.92 1a7fA6 TYR 14 HE2 0.01 0.04 -0.03 -0.04 6.85 6.82 1a7fA6 GLN 15 H -0.53 0.17 -0.68 -0.55 8.47 6.88 1a7fA6 GLN 15 HA 0.04 0.13 0.51 -0.75 4.36 4.29 1a7fA6 GLN 15 HB2 -0.43 -0.10 0.07 -0.04 2.15 1.65 1a7fA6 GLN 15 HB3 -0.22 0.11 0.07 -0.04 2.02 1.94 1a7fA6 GLN 15 HG2 -0.02 0.00 -0.03 -0.04 2.40 2.31 1a7fA6 GLN 15 HG3 0.09 0.03 -0.08 -0.04 2.39 2.39 1a7fA6 GLN 15 HE21 -0.07 -0.07 0.01 -0.04 6.97 6.80 1a7fA6 GLN 15 HE22 0.16 0.02 -0.01 -0.04 7.69 7.81 1a7fA6 LEU 16 H -0.18 0.22 -0.07 -0.55 8.37 7.79 1a7fA6 LEU 16 HA -0.64 0.08 0.35 -0.75 4.35 3.39 1a7fA6 LEU 16 HB2 -0.21 0.02 0.14 -0.04 1.64 1.55 1a7fA6 LEU 16 HB3 -0.21 0.00 -0.04 -0.04 1.64 1.35 1a7fA6 LEU 16 HG -0.59 -0.01 0.00 -0.04 1.64 1.01 1a7fA6 LEU 16 HD13 -0.21 0.00 -0.01 -0.04 0.93 0.67 1a7fA6 LEU 16 HD23 -0.93 0.00 0.02 -0.04 0.89 -0.06 1a7fA6 GLU 17 H 0.02 0.21 -0.72 -0.55 8.60 7.55 1a7fA6 GLU 17 HA 0.05 0.01 0.32 -0.75 4.29 3.91 1a7fA6 GLU 17 HB2 0.07 -0.01 0.08 -0.04 2.09 2.19 1a7fA6 GLU 17 HB3 0.10 0.14 -0.02 -0.04 1.99 2.17 1a7fA6 GLU 17 HG2 0.06 -0.02 0.10 -0.04 2.34 2.43 1a7fA6 GLU 17 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 1a7fA6 ASN 18 H 0.21 0.42 -0.68 -0.55 8.53 7.94 1a7fA6 ASN 18 HA 0.08 0.10 0.65 -0.75 4.76 4.83 1a7fA6 ASN 18 HB2 0.11 0.01 0.07 -0.04 2.88 3.03 1a7fA6 ASN 18 HB3 0.10 0.05 0.13 -0.04 2.79 3.03 1a7fA6 ASN 18 HD21 -0.04 0.01 0.09 -0.04 7.03 7.06 1a7fA6 ASN 18 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 1a7fA6 TYR 19 H 0.26 0.37 -0.59 -0.55 8.29 7.78 1a7fA6 TYR 19 HA 0.00 0.16 0.86 -0.75 4.56 4.82 1a7fA6 TYR 19 HB2 -0.00 0.25 0.12 -0.04 3.06 3.38 1a7fA6 TYR 19 HB3 -0.00 -0.07 0.17 -0.04 2.98 3.03 1a7fA6 TYR 19 HD2 -0.01 -0.08 -0.21 -0.04 7.15 6.82 1a7fA6 TYR 19 HE2 -0.01 0.00 -0.10 -0.04 6.85 6.69 1a7fA6 CYS 20 H 0.08 0.22 -0.17 -0.55 8.50 8.08 1a7fA6 CYS 20 HA 0.05 0.17 0.69 -0.75 4.58 4.74 1a7fA6 CYS 20 HB2 0.04 0.05 0.10 -0.04 2.97 3.13 1a7fA6 CYS 20 HB3 0.03 -0.00 0.19 -0.04 2.97 3.15 1a7fA6 ASN 21 H 0.00 0.14 -0.75 -0.55 8.53 7.37 1a7fA6 ASN 21 HA -0.00 0.11 0.23 -0.75 4.76 4.34 1a7fA6 ASN 21 HB2 -0.05 0.04 -0.02 -0.04 2.88 2.81 1a7fA6 ASN 21 HB3 -0.03 0.00 0.02 -0.04 2.79 2.74 1a7fA6 ASN 21 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.97 1a7fA6 ASN 21 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.66