============================================================================= 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 -3.143 10.287 -5.484 -99.200 -91.000 TYR 19 0.840 -0.775 0.345 -3.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hisA12 GLY 1 HA2 -0.01 -0.00 0.21 -0.51 4.01 3.70 1hisA12 GLY 1 HA3 -0.02 0.04 0.14 -0.51 4.01 3.66 1hisA12 ILE 2 H 0.00 0.29 -0.01 -0.55 8.25 7.99 1hisA12 ILE 2 HA -0.02 0.11 0.77 -0.75 4.18 4.28 1hisA12 ILE 2 HB -0.30 0.07 0.15 -0.04 1.89 1.77 1hisA12 ILE 2 HG12 -0.13 -0.04 -0.14 -0.04 1.49 1.14 1hisA12 ILE 2 HG13 -0.31 0.09 -0.03 -0.04 1.21 0.92 1hisA12 ILE 2 HG23 -0.20 -0.01 0.01 -0.04 0.93 0.68 1hisA12 ILE 2 HD13 -0.11 0.03 -0.14 -0.04 0.88 0.63 1hisA12 VAL 3 H 0.03 0.31 -0.29 -0.55 8.24 7.74 1hisA12 VAL 3 HA 0.07 0.20 0.71 -0.75 4.13 4.35 1hisA12 VAL 3 HB 0.04 0.11 -0.06 -0.04 2.12 2.17 1hisA12 VAL 3 HG13 0.02 0.04 -0.07 -0.04 0.97 0.91 1hisA12 VAL 3 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 1hisA12 GLU 4 H 0.02 0.20 0.05 -0.55 8.60 8.33 1hisA12 GLU 4 HA 0.02 0.08 0.58 -0.75 4.29 4.22 1hisA12 GLU 4 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 1hisA12 GLU 4 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1hisA12 GLU 4 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1hisA12 GLU 4 HG3 0.01 0.03 -0.12 -0.04 2.34 2.22 1hisA12 GLN 5 H 0.05 -0.06 -1.10 -0.55 8.47 6.81 1hisA12 GLN 5 HA 0.03 0.21 0.70 -0.75 4.36 4.54 1hisA12 GLN 5 HB2 0.03 0.01 -0.13 -0.04 2.15 2.02 1hisA12 GLN 5 HB3 0.11 0.09 -0.12 -0.04 2.02 2.06 1hisA12 GLN 5 HG2 0.09 -0.02 -0.22 -0.04 2.40 2.20 1hisA12 GLN 5 HG3 0.04 -0.00 -0.01 -0.04 2.39 2.37 1hisA12 GLN 5 HE21 -0.08 0.05 -0.03 -0.04 6.97 6.86 1hisA12 GLN 5 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.58 1hisA12 CYS 6 H 0.08 0.01 -0.15 -0.55 8.50 7.89 1hisA12 CYS 6 HA 0.02 0.15 0.39 -0.75 4.58 4.39 1hisA12 CYS 6 HB2 0.03 0.05 0.06 -0.04 2.97 3.07 1hisA12 CYS 6 HB3 -0.03 0.09 0.06 -0.04 2.97 3.04 1hisA12 CYS 7 H 0.02 0.11 0.09 -0.55 8.50 8.18 1hisA12 CYS 7 HA 0.00 0.32 0.99 -0.75 4.58 5.13 1hisA12 CYS 7 HB2 0.01 -0.03 0.02 -0.04 2.97 2.93 1hisA12 CYS 7 HB3 0.01 -0.02 0.03 -0.04 2.97 2.95 1hisA12 THR 8 H 0.02 -0.08 0.05 -0.55 8.28 7.71 1hisA12 THR 8 HA 0.01 0.12 0.44 -0.75 4.39 4.20 1hisA12 THR 8 HB 0.01 0.08 -0.11 -0.04 4.32 4.27 1hisA12 THR 8 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 1hisA12 SER 9 H 0.01 -0.03 -0.92 -0.55 8.46 6.98 1hisA12 SER 9 HA 0.01 0.14 0.41 -0.75 4.49 4.30 1hisA12 SER 9 HB2 0.02 0.16 -0.18 -0.04 3.95 3.90 1hisA12 SER 9 HB3 0.01 -0.25 0.12 -0.04 3.93 3.77 1hisA12 ILE 10 H 0.01 0.03 0.11 -0.55 8.25 7.86 1hisA12 ILE 10 HA -0.00 0.26 0.78 -0.75 4.18 4.46 1hisA12 ILE 10 HB 0.01 0.12 0.01 -0.04 1.89 1.98 1hisA12 ILE 10 HG12 0.01 -0.08 0.11 -0.04 1.49 1.48 1hisA12 ILE 10 HG13 0.01 0.00 0.03 -0.04 1.21 1.21 1hisA12 ILE 10 HG23 -0.00 0.00 0.05 -0.04 0.93 0.94 1hisA12 ILE 10 HD13 0.00 0.00 -0.10 -0.04 0.88 0.75 1hisA12 CYS 11 H 0.02 -0.13 0.10 -0.55 8.50 7.93 1hisA12 CYS 11 HA 0.03 -0.01 0.31 -0.75 4.58 4.16 1hisA12 CYS 11 HB2 0.05 -0.09 -0.12 -0.04 2.97 2.77 1hisA12 CYS 11 HB3 0.03 0.10 -0.38 -0.04 2.97 2.68 1hisA12 SER 12 H 0.05 0.06 0.17 -0.55 8.46 8.20 1hisA12 SER 12 HA 0.03 0.33 0.91 -0.75 4.49 5.02 1hisA12 SER 12 HB2 0.08 0.05 0.14 -0.04 3.95 4.18 1hisA12 SER 12 HB3 0.07 0.10 -0.00 -0.04 3.93 4.06 1hisA12 LEU 13 H 0.05 0.25 0.15 -0.55 8.37 8.27 1hisA12 LEU 13 HA 0.02 0.16 0.43 -0.75 4.35 4.20 1hisA12 LEU 13 HB2 0.03 0.06 0.17 -0.04 1.64 1.86 1hisA12 LEU 13 HB3 0.02 0.06 0.12 -0.04 1.64 1.79 1hisA12 LEU 13 HG 0.06 0.02 -0.17 -0.04 1.64 1.50 1hisA12 LEU 13 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1hisA12 LEU 13 HD23 0.04 -0.02 0.06 -0.04 0.89 0.92 1hisA12 TYR 14 H 0.14 -0.12 -0.83 -0.55 8.29 6.93 1hisA12 TYR 14 HA 0.02 0.22 0.72 -0.75 4.56 4.78 1hisA12 TYR 14 HB2 0.02 0.06 0.01 -0.04 3.06 3.11 1hisA12 TYR 14 HB3 0.02 -0.13 0.08 -0.04 2.98 2.91 1hisA12 TYR 14 HD2 0.02 -0.01 -0.00 -0.04 7.15 7.12 1hisA12 TYR 14 HE2 0.01 0.02 -0.04 -0.04 6.85 6.81 1hisA12 GLN 15 H 0.09 -0.08 -0.02 -0.55 8.47 7.91 1hisA12 GLN 15 HA -0.27 0.09 0.39 -0.75 4.36 3.82 1hisA12 GLN 15 HB2 0.05 0.06 0.25 -0.04 2.15 2.47 1hisA12 GLN 15 HB3 0.10 0.09 0.02 -0.04 2.02 2.19 1hisA12 GLN 15 HG2 0.10 -0.09 0.12 -0.04 2.40 2.48 1hisA12 GLN 15 HG3 0.06 0.01 0.08 -0.04 2.39 2.50 1hisA12 GLN 15 HE21 -0.08 0.05 0.01 -0.04 6.97 6.90 1hisA12 GLN 15 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1hisA12 LEU 16 H 0.01 0.44 -0.13 -0.55 8.37 8.15 1hisA12 LEU 16 HA -0.27 0.07 0.27 -0.75 4.35 3.67 1hisA12 LEU 16 HB2 -0.03 -0.08 0.01 -0.04 1.64 1.50 1hisA12 LEU 16 HB3 -0.06 0.05 -0.15 -0.04 1.64 1.44 1hisA12 LEU 16 HG -0.10 -0.01 -0.04 -0.04 1.64 1.46 1hisA12 LEU 16 HD13 -0.35 0.01 0.00 -0.04 0.93 0.55 1hisA12 LEU 16 HD23 -0.13 0.02 -0.06 -0.04 0.89 0.67 1hisA12 GLU 17 H 0.00 0.12 -0.70 -0.55 8.60 7.48 1hisA12 GLU 17 HA 0.03 0.01 0.32 -0.75 4.29 3.89 1hisA12 GLU 17 HB2 -0.06 0.17 0.11 -0.04 2.09 2.27 1hisA12 GLU 17 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 1hisA12 GLU 17 HG2 0.05 -0.04 0.06 -0.04 2.34 2.36 1hisA12 GLU 17 HG3 0.06 0.03 0.03 -0.04 2.34 2.41 1hisA12 ASN 18 H -0.06 0.35 -0.23 -0.55 8.53 8.05 1hisA12 ASN 18 HA -0.06 -0.04 0.32 -0.75 4.76 4.22 1hisA12 ASN 18 HB2 -0.16 0.11 0.06 -0.04 2.88 2.86 1hisA12 ASN 18 HB3 -0.18 -0.07 0.16 -0.04 2.79 2.66 1hisA12 ASN 18 HD21 -0.46 -0.06 -0.03 -0.04 7.03 6.44 1hisA12 ASN 18 HD22 -0.15 -0.00 -0.00 -0.04 7.74 7.54 1hisA12 TYR 19 H 0.27 0.48 -0.87 -0.55 8.29 7.62 1hisA12 TYR 19 HA -0.03 0.13 0.84 -0.75 4.56 4.74 1hisA12 TYR 19 HB2 -0.03 0.05 0.17 -0.04 3.06 3.22 1hisA12 TYR 19 HB3 -0.02 -0.06 0.18 -0.04 2.98 3.04 1hisA12 TYR 19 HD2 -0.04 0.07 -0.07 -0.04 7.15 7.07 1hisA12 TYR 19 HE2 -0.04 0.02 -0.18 -0.04 6.85 6.61 1hisA12 CYS 20 H 0.04 0.14 -0.32 -0.55 8.50 7.81 1hisA12 CYS 20 HA 0.04 0.18 0.79 -0.75 4.58 4.82 1hisA12 CYS 20 HB2 0.04 0.14 0.01 -0.04 2.97 3.12 1hisA12 CYS 20 HB3 0.02 0.01 0.06 -0.04 2.97 3.02 1hisA12 ASN 21 H 0.01 0.12 0.05 -0.55 8.53 8.17 1hisA12 ASN 21 HA 0.01 0.03 0.17 -0.75 4.76 4.22 1hisA12 ASN 21 HB2 0.00 0.05 -0.15 -0.04 2.88 2.74 1hisA12 ASN 21 HB3 0.00 0.02 0.05 -0.04 2.79 2.81 1hisA12 ASN 21 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1hisA12 ASN 21 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73