============================================================================= 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 2.758 -7.851 10.049 -99.200 -91.000 TYR 19 0.840 -2.267 -0.299 5.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA12 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.65 1a7fA12 GLY 1 HA3 0.01 -0.03 0.15 -0.51 4.01 3.62 1a7fA12 ILE 2 H 0.00 0.13 0.09 -0.55 8.25 7.91 1a7fA12 ILE 2 HA 0.04 0.15 0.42 -0.75 4.18 4.04 1a7fA12 ILE 2 HB -0.06 0.05 0.11 -0.04 1.89 1.94 1a7fA12 ILE 2 HG12 0.19 -0.02 -0.14 -0.04 1.49 1.48 1a7fA12 ILE 2 HG13 0.04 0.02 0.04 -0.04 1.21 1.26 1a7fA12 ILE 2 HG23 0.02 -0.00 0.05 -0.04 0.93 0.96 1a7fA12 ILE 2 HD13 -0.49 0.02 0.02 -0.04 0.88 0.38 1a7fA12 VAL 3 H 0.04 0.06 -0.06 -0.55 8.24 7.73 1a7fA12 VAL 3 HA 0.07 0.17 0.64 -0.75 4.13 4.25 1a7fA12 VAL 3 HB 0.03 0.01 -0.00 -0.04 2.12 2.11 1a7fA12 VAL 3 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 1a7fA12 VAL 3 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 1a7fA12 GLU 4 H 0.03 0.03 -0.56 -0.55 8.60 7.56 1a7fA12 GLU 4 HA 0.02 0.09 0.60 -0.75 4.29 4.24 1a7fA12 GLU 4 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 1a7fA12 GLU 4 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 1a7fA12 GLU 4 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 1a7fA12 GLU 4 HG3 0.01 -0.16 -0.07 -0.04 2.34 2.08 1a7fA12 GLN 5 H 0.03 0.15 -0.57 -0.55 8.47 7.53 1a7fA12 GLN 5 HA 0.02 0.19 0.76 -0.75 4.36 4.57 1a7fA12 GLN 5 HB2 0.04 0.23 -0.26 -0.04 2.15 2.12 1a7fA12 GLN 5 HB3 0.04 -0.04 -0.03 -0.04 2.02 1.96 1a7fA12 GLN 5 HG2 0.03 -0.09 -0.08 -0.04 2.40 2.23 1a7fA12 GLN 5 HG3 0.03 0.01 0.10 -0.04 2.39 2.48 1a7fA12 GLN 5 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 1a7fA12 GLN 5 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1a7fA12 CYS 6 H 0.02 0.16 0.07 -0.55 8.50 8.20 1a7fA12 CYS 6 HA 0.00 0.18 0.80 -0.75 4.58 4.81 1a7fA12 CYS 6 HB2 -0.02 0.05 0.07 -0.04 2.97 3.02 1a7fA12 CYS 6 HB3 -0.02 -0.07 0.21 -0.04 2.97 3.05 1a7fA12 CYS 7 H 0.01 -0.00 -0.08 -0.55 8.50 7.88 1a7fA12 CYS 7 HA -0.00 0.11 0.51 -0.75 4.58 4.44 1a7fA12 CYS 7 HB2 0.01 0.23 0.21 -0.04 2.97 3.37 1a7fA12 CYS 7 HB3 0.01 -0.08 0.07 -0.04 2.97 2.93 1a7fA12 THR 8 H 0.01 -0.02 -0.22 -0.55 8.28 7.50 1a7fA12 THR 8 HA 0.00 0.08 0.46 -0.75 4.39 4.18 1a7fA12 THR 8 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 1a7fA12 THR 8 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 1a7fA12 SER 9 H 0.00 0.00 -0.15 -0.55 8.46 7.77 1a7fA12 SER 9 HA -0.00 0.23 0.80 -0.75 4.49 4.77 1a7fA12 SER 9 HB2 0.00 -0.06 0.14 -0.04 3.95 4.00 1a7fA12 SER 9 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.79 1a7fA12 ILE 10 H -0.00 0.11 0.13 -0.55 8.25 7.94 1a7fA12 ILE 10 HA -0.01 0.20 0.86 -0.75 4.18 4.47 1a7fA12 ILE 10 HB -0.00 -0.03 0.10 -0.04 1.89 1.91 1a7fA12 ILE 10 HG12 -0.01 0.09 -0.09 -0.04 1.49 1.44 1a7fA12 ILE 10 HG13 -0.00 -0.08 0.04 -0.04 1.21 1.12 1a7fA12 ILE 10 HG23 -0.01 -0.00 0.03 -0.04 0.93 0.91 1a7fA12 ILE 10 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1a7fA12 CYS 11 H -0.01 0.15 0.13 -0.55 8.50 8.22 1a7fA12 CYS 11 HA 0.01 0.21 0.83 -0.75 4.58 4.87 1a7fA12 CYS 11 HB2 0.03 -0.13 0.16 -0.04 2.97 2.98 1a7fA12 CYS 11 HB3 0.01 0.08 -0.05 -0.04 2.97 2.97 1a7fA12 SER 12 H 0.05 0.12 0.13 -0.55 8.46 8.22 1a7fA12 SER 12 HA 0.04 0.11 0.48 -0.75 4.49 4.37 1a7fA12 SER 12 HB2 0.10 0.09 0.16 -0.04 3.95 4.25 1a7fA12 SER 12 HB3 0.26 -0.09 0.02 -0.04 3.93 4.08 1a7fA12 LEU 13 H 0.05 0.19 0.21 -0.55 8.37 8.27 1a7fA12 LEU 13 HA -0.03 0.14 0.46 -0.75 4.35 4.17 1a7fA12 LEU 13 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1a7fA12 LEU 13 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 1a7fA12 LEU 13 HG -0.00 0.04 0.01 -0.04 1.64 1.65 1a7fA12 LEU 13 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 1a7fA12 LEU 13 HD23 -0.04 0.00 0.05 -0.04 0.89 0.86 1a7fA12 TYR 14 H 0.18 0.06 -0.15 -0.55 8.29 7.84 1a7fA12 TYR 14 HA 0.00 0.09 0.33 -0.75 4.56 4.23 1a7fA12 TYR 14 HB2 0.01 0.05 0.08 -0.04 3.06 3.16 1a7fA12 TYR 14 HB3 0.00 -0.07 0.08 -0.04 2.98 2.95 1a7fA12 TYR 14 HD2 0.01 -0.05 -0.07 -0.04 7.15 7.00 1a7fA12 TYR 14 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 1a7fA12 GLN 15 H -0.01 0.20 -0.76 -0.55 8.47 7.35 1a7fA12 GLN 15 HA -0.46 0.10 0.45 -0.75 4.36 3.70 1a7fA12 GLN 15 HB2 -0.02 0.12 0.08 -0.04 2.15 2.29 1a7fA12 GLN 15 HB3 -0.08 0.05 -0.07 -0.04 2.02 1.87 1a7fA12 GLN 15 HG2 0.01 0.05 -0.00 -0.04 2.40 2.42 1a7fA12 GLN 15 HG3 -0.09 -0.03 -0.01 -0.04 2.39 2.22 1a7fA12 GLN 15 HE21 0.06 0.04 -0.02 -0.04 6.97 7.01 1a7fA12 GLN 15 HE22 0.06 0.00 -0.02 -0.04 7.69 7.69 1a7fA12 LEU 16 H -0.17 0.22 -0.06 -0.55 8.37 7.82 1a7fA12 LEU 16 HA -0.92 0.08 0.35 -0.75 4.35 3.10 1a7fA12 LEU 16 HB2 -0.18 0.05 0.15 -0.04 1.64 1.62 1a7fA12 LEU 16 HB3 -0.21 -0.01 -0.02 -0.04 1.64 1.36 1a7fA12 LEU 16 HG -0.53 -0.02 0.00 -0.04 1.64 1.05 1a7fA12 LEU 16 HD13 -0.16 0.00 0.00 -0.04 0.93 0.73 1a7fA12 LEU 16 HD23 -0.58 0.00 0.02 -0.04 0.89 0.29 1a7fA12 GLU 17 H -0.10 0.25 -0.62 -0.55 8.60 7.59 1a7fA12 GLU 17 HA -0.00 0.01 0.34 -0.75 4.29 3.89 1a7fA12 GLU 17 HB2 -0.06 0.21 0.09 -0.04 2.09 2.29 1a7fA12 GLU 17 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 1a7fA12 GLU 17 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.28 1a7fA12 GLU 17 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.27 1a7fA12 ASN 18 H 0.05 0.42 -0.56 -0.55 8.53 7.90 1a7fA12 ASN 18 HA 0.02 0.09 0.71 -0.75 4.76 4.83 1a7fA12 ASN 18 HB2 -0.00 0.15 0.14 -0.04 2.88 3.12 1a7fA12 ASN 18 HB3 -0.04 -0.04 0.22 -0.04 2.79 2.88 1a7fA12 ASN 18 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 1a7fA12 ASN 18 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1a7fA12 TYR 19 H 0.20 0.37 -0.54 -0.55 8.29 7.77 1a7fA12 TYR 19 HA -0.03 0.18 0.86 -0.75 4.56 4.82 1a7fA12 TYR 19 HB2 -0.03 0.27 0.13 -0.04 3.06 3.38 1a7fA12 TYR 19 HB3 -0.02 -0.05 0.11 -0.04 2.98 2.98 1a7fA12 TYR 19 HD2 -0.04 -0.08 -0.24 -0.04 7.15 6.75 1a7fA12 TYR 19 HE2 -0.05 0.00 -0.12 -0.04 6.85 6.64 1a7fA12 CYS 20 H 0.07 0.16 -0.06 -0.55 8.50 8.12 1a7fA12 CYS 20 HA 0.04 0.12 0.52 -0.75 4.58 4.51 1a7fA12 CYS 20 HB2 0.02 0.02 0.04 -0.04 2.97 3.01 1a7fA12 CYS 20 HB3 0.02 -0.02 0.14 -0.04 2.97 3.07 1a7fA12 ASN 21 H -0.01 0.04 -0.72 -0.55 8.53 7.29 1a7fA12 ASN 21 HA -0.01 0.14 0.37 -0.75 4.76 4.51 1a7fA12 ASN 21 HB2 -0.03 -0.01 -0.06 -0.04 2.88 2.73 1a7fA12 ASN 21 HB3 -0.06 0.04 -0.01 -0.04 2.79 2.73 1a7fA12 ASN 21 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.92 1a7fA12 ASN 21 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66