============================================================================= 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 6.245 -8.516 7.027 -99.200 -91.000 TYR 19 0.840 -2.745 0.371 5.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA20 GLY 1 HA2 0.01 0.05 0.19 -0.51 4.01 3.75 1a7fA20 GLY 1 HA3 0.01 0.03 0.15 -0.51 4.01 3.69 1a7fA20 ILE 2 H 0.02 0.20 0.11 -0.55 8.25 8.03 1a7fA20 ILE 2 HA 0.02 0.14 0.51 -0.75 4.18 4.09 1a7fA20 ILE 2 HB -0.01 0.02 0.11 -0.04 1.89 1.97 1a7fA20 ILE 2 HG12 0.12 0.01 -0.01 -0.04 1.49 1.57 1a7fA20 ILE 2 HG13 0.19 -0.03 0.04 -0.04 1.21 1.37 1a7fA20 ILE 2 HG23 0.07 -0.02 0.04 -0.04 0.93 0.97 1a7fA20 ILE 2 HD13 -0.36 0.01 0.05 -0.04 0.88 0.54 1a7fA20 VAL 3 H 0.05 0.19 -0.11 -0.55 8.24 7.82 1a7fA20 VAL 3 HA 0.08 0.12 0.62 -0.75 4.13 4.20 1a7fA20 VAL 3 HB 0.03 0.07 0.03 -0.04 2.12 2.20 1a7fA20 VAL 3 HG13 0.01 0.00 0.10 -0.04 0.97 1.04 1a7fA20 VAL 3 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 1a7fA20 GLU 4 H 0.04 0.35 -0.87 -0.55 8.60 7.57 1a7fA20 GLU 4 HA 0.02 0.12 0.75 -0.75 4.29 4.43 1a7fA20 GLU 4 HB2 0.02 0.11 0.02 -0.04 2.09 2.20 1a7fA20 GLU 4 HB3 0.02 0.00 0.19 -0.04 1.99 2.16 1a7fA20 GLU 4 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1a7fA20 GLU 4 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1a7fA20 GLN 5 H 0.05 0.03 -0.47 -0.55 8.47 7.54 1a7fA20 GLN 5 HA 0.03 0.25 0.91 -0.75 4.36 4.79 1a7fA20 GLN 5 HB2 0.07 0.08 -0.05 -0.04 2.15 2.21 1a7fA20 GLN 5 HB3 0.11 0.01 0.03 -0.04 2.02 2.14 1a7fA20 GLN 5 HG2 0.08 -0.01 -0.05 -0.04 2.40 2.39 1a7fA20 GLN 5 HG3 0.04 -0.03 0.05 -0.04 2.39 2.40 1a7fA20 GLN 5 HE21 0.03 -0.04 0.03 -0.04 6.97 6.96 1a7fA20 GLN 5 HE22 0.02 0.00 0.02 -0.04 7.69 7.70 1a7fA20 CYS 6 H 0.02 0.06 0.02 -0.55 8.50 8.05 1a7fA20 CYS 6 HA -0.01 0.19 0.78 -0.75 4.58 4.79 1a7fA20 CYS 6 HB2 -0.05 0.03 0.03 -0.04 2.97 2.94 1a7fA20 CYS 6 HB3 -0.05 -0.04 0.18 -0.04 2.97 3.02 1a7fA20 CYS 7 H 0.00 0.03 -0.07 -0.55 8.50 7.92 1a7fA20 CYS 7 HA -0.02 0.19 0.72 -0.75 4.58 4.72 1a7fA20 CYS 7 HB2 0.00 0.13 0.19 -0.04 2.97 3.25 1a7fA20 CYS 7 HB3 0.00 -0.03 0.12 -0.04 2.97 3.01 1a7fA20 THR 8 H -0.00 -0.03 -0.15 -0.55 8.28 7.56 1a7fA20 THR 8 HA -0.00 0.11 0.46 -0.75 4.39 4.21 1a7fA20 THR 8 HB 0.00 0.00 -0.08 -0.04 4.32 4.20 1a7fA20 THR 8 HG23 0.00 0.00 -0.00 -0.04 1.22 1.18 1a7fA20 SER 9 H -0.01 -0.02 -0.43 -0.55 8.46 7.45 1a7fA20 SER 9 HA -0.01 0.22 0.71 -0.75 4.49 4.66 1a7fA20 SER 9 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.89 1a7fA20 SER 9 HB3 -0.00 0.04 -0.19 -0.04 3.93 3.74 1a7fA20 ILE 10 H -0.02 0.14 0.04 -0.55 8.25 7.86 1a7fA20 ILE 10 HA -0.04 0.19 0.85 -0.75 4.18 4.43 1a7fA20 ILE 10 HB -0.02 -0.03 0.23 -0.04 1.89 2.02 1a7fA20 ILE 10 HG12 -0.02 0.07 -0.10 -0.04 1.49 1.40 1a7fA20 ILE 10 HG13 -0.02 -0.08 -0.02 -0.04 1.21 1.05 1a7fA20 ILE 10 HG23 -0.04 0.02 0.02 -0.04 0.93 0.89 1a7fA20 ILE 10 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 1a7fA20 CYS 11 H -0.06 0.27 0.07 -0.55 8.50 8.23 1a7fA20 CYS 11 HA -0.07 0.06 0.38 -0.75 4.58 4.21 1a7fA20 CYS 11 HB2 -0.09 0.06 0.12 -0.04 2.97 3.03 1a7fA20 CYS 11 HB3 -0.13 -0.05 0.15 -0.04 2.97 2.90 1a7fA20 SER 12 H -0.26 0.09 0.16 -0.55 8.46 7.90 1a7fA20 SER 12 HA -0.25 0.29 0.87 -0.75 4.49 4.64 1a7fA20 SER 12 HB2 -1.09 0.03 0.09 -0.04 3.95 2.93 1a7fA20 SER 12 HB3 -1.60 -0.20 0.08 -0.04 3.93 2.17 1a7fA20 LEU 13 H -0.24 0.24 0.16 -0.55 8.37 7.98 1a7fA20 LEU 13 HA -0.13 0.13 0.48 -0.75 4.35 4.07 1a7fA20 LEU 13 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 1a7fA20 LEU 13 HB3 -0.04 0.01 0.12 -0.04 1.64 1.68 1a7fA20 LEU 13 HG -0.00 0.00 -0.13 -0.04 1.64 1.47 1a7fA20 LEU 13 HD13 -0.04 -0.00 0.10 -0.04 0.93 0.94 1a7fA20 LEU 13 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 1a7fA20 TYR 14 H -0.63 0.06 -0.29 -0.55 8.29 6.88 1a7fA20 TYR 14 HA 0.00 0.18 0.59 -0.75 4.56 4.58 1a7fA20 TYR 14 HB2 0.01 0.06 0.15 -0.04 3.06 3.23 1a7fA20 TYR 14 HB3 0.00 0.02 0.05 -0.04 2.98 3.01 1a7fA20 TYR 14 HD2 0.00 0.03 -0.20 -0.04 7.15 6.94 1a7fA20 TYR 14 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 1a7fA20 GLN 15 H -0.20 0.25 -0.59 -0.55 8.47 7.38 1a7fA20 GLN 15 HA 0.12 0.23 0.83 -0.75 4.36 4.79 1a7fA20 GLN 15 HB2 -0.11 -0.07 0.01 -0.04 2.15 1.94 1a7fA20 GLN 15 HB3 -0.11 0.10 0.07 -0.04 2.02 2.03 1a7fA20 GLN 15 HG2 0.05 0.02 -0.10 -0.04 2.40 2.32 1a7fA20 GLN 15 HG3 0.09 0.02 0.10 -0.04 2.39 2.55 1a7fA20 GLN 15 HE21 0.02 0.04 -0.00 -0.04 6.97 6.99 1a7fA20 GLN 15 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1a7fA20 LEU 16 H -0.09 0.16 -0.02 -0.55 8.37 7.88 1a7fA20 LEU 16 HA -0.19 0.10 0.36 -0.75 4.35 3.87 1a7fA20 LEU 16 HB2 -0.11 0.06 0.12 -0.04 1.64 1.67 1a7fA20 LEU 16 HB3 -0.12 0.02 0.01 -0.04 1.64 1.51 1a7fA20 LEU 16 HG -0.27 -0.02 0.01 -0.04 1.64 1.31 1a7fA20 LEU 16 HD13 -0.16 0.01 -0.00 -0.04 0.93 0.73 1a7fA20 LEU 16 HD23 -0.77 0.01 0.02 -0.04 0.89 0.10 1a7fA20 GLU 17 H 0.05 0.08 -0.76 -0.55 8.60 7.43 1a7fA20 GLU 17 HA 0.06 0.06 0.32 -0.75 4.29 3.97 1a7fA20 GLU 17 HB2 0.08 0.03 -0.08 -0.04 2.09 2.08 1a7fA20 GLU 17 HB3 0.07 0.04 -0.12 -0.04 1.99 1.94 1a7fA20 GLU 17 HG2 0.04 -0.00 0.07 -0.04 2.34 2.41 1a7fA20 GLU 17 HG3 0.04 -0.00 0.01 -0.04 2.34 2.35 1a7fA20 ASN 18 H 0.16 0.36 -0.64 -0.55 8.53 7.87 1a7fA20 ASN 18 HA 0.06 0.12 0.62 -0.75 4.76 4.81 1a7fA20 ASN 18 HB2 0.10 0.03 0.06 -0.04 2.88 3.03 1a7fA20 ASN 18 HB3 0.09 0.02 0.11 -0.04 2.79 2.97 1a7fA20 ASN 18 HD21 0.05 -0.00 -0.04 -0.04 7.03 6.99 1a7fA20 ASN 18 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1a7fA20 TYR 19 H 0.22 0.37 -0.59 -0.55 8.29 7.74 1a7fA20 TYR 19 HA 0.00 0.17 0.87 -0.75 4.56 4.84 1a7fA20 TYR 19 HB2 -0.00 0.27 0.12 -0.04 3.06 3.41 1a7fA20 TYR 19 HB3 -0.00 -0.05 0.15 -0.04 2.98 3.04 1a7fA20 TYR 19 HD2 -0.00 -0.06 -0.19 -0.04 7.15 6.85 1a7fA20 TYR 19 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.71 1a7fA20 CYS 20 H 0.07 0.22 -0.19 -0.55 8.50 8.05 1a7fA20 CYS 20 HA 0.05 0.17 0.72 -0.75 4.58 4.76 1a7fA20 CYS 20 HB2 0.05 0.05 0.10 -0.04 2.97 3.13 1a7fA20 CYS 20 HB3 0.03 0.02 0.18 -0.04 2.97 3.16 1a7fA20 ASN 21 H -0.01 0.15 -0.74 -0.55 8.53 7.38 1a7fA20 ASN 21 HA -0.01 0.12 0.26 -0.75 4.76 4.37 1a7fA20 ASN 21 HB2 -0.06 0.04 -0.04 -0.04 2.88 2.78 1a7fA20 ASN 21 HB3 -0.05 0.01 0.00 -0.04 2.79 2.72 1a7fA20 ASN 21 HD21 -0.05 0.03 -0.01 -0.04 7.03 6.96 1a7fA20 ASN 21 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65