============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 4 0.900 8.665-126.031 7.006 -99.200 -91.000 TYR 5 0.840 4.558-127.154 8.966 -99.200 -91.000 TYR 13 0.840 -3.478-118.104 -2.447 -99.200 -91.000 TYR 32 0.840 -2.632-128.548 2.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA9 THR 1 HA 0.00 -0.03 0.20 -0.75 4.39 3.81 1azjA9 THR 1 HB -0.01 0.06 -0.14 -0.04 4.32 4.19 1azjA9 THR 1 HG23 -0.01 -0.06 -0.01 -0.04 1.22 1.10 1azjA9 GLN 2 H 0.00 0.63 0.22 -0.55 8.47 8.77 1azjA9 GLN 2 HA 0.02 0.10 0.72 -0.75 4.36 4.44 1azjA9 GLN 2 HB2 0.02 0.12 0.09 -0.04 2.15 2.33 1azjA9 GLN 2 HB3 -0.00 -0.07 -0.06 -0.04 2.02 1.85 1azjA9 GLN 2 HG2 0.02 -0.01 0.01 -0.04 2.40 2.37 1azjA9 GLN 2 HG3 0.03 -0.01 0.09 -0.04 2.39 2.45 1azjA9 GLN 2 HE21 0.05 0.25 0.01 -0.04 6.97 7.23 1azjA9 GLN 2 HE22 0.08 -0.02 -0.25 -0.04 7.69 7.46 1azjA9 SER 3 H 0.03 0.09 0.06 -0.55 8.46 8.09 1azjA9 SER 3 HA 0.03 0.15 0.66 -0.75 4.49 4.57 1azjA9 SER 3 HB2 0.04 0.06 0.07 -0.04 3.95 4.08 1azjA9 SER 3 HB3 0.06 0.08 0.08 -0.04 3.93 4.11 1azjA9 HIS 4 H 0.16 0.12 0.14 -0.55 8.41 8.28 1azjA9 HIS 4 HA -0.02 0.09 0.53 -0.75 4.63 4.48 1azjA9 HIS 4 HB2 0.06 -0.00 0.14 -0.04 3.26 3.42 1azjA9 HIS 4 HB3 0.19 0.02 0.02 -0.04 3.20 3.38 1azjA9 HIS 4 HD2 0.04 0.01 0.00 -0.04 6.97 6.98 1azjA9 HIS 4 HE1 -0.28 -0.02 0.05 -0.04 7.75 7.45 1azjA9 TYR 5 H 0.13 0.62 0.25 -0.55 8.29 8.73 1azjA9 TYR 5 HA 0.06 0.01 0.20 -0.75 4.56 4.07 1azjA9 TYR 5 HB2 0.02 0.11 -0.39 -0.04 3.06 2.76 1azjA9 TYR 5 HB3 0.01 -0.01 0.11 -0.04 2.98 3.05 1azjA9 TYR 5 HD2 -0.13 -0.02 -0.08 -0.04 7.15 6.88 1azjA9 TYR 5 HE2 -0.20 0.00 -0.02 -0.04 6.85 6.59 1azjA9 GLY 6 H 0.06 0.16 -0.57 -0.55 8.43 7.53 1azjA9 GLY 6 HA2 0.03 0.11 0.50 -0.51 4.01 4.14 1azjA9 GLY 6 HA3 0.02 0.06 0.18 -0.51 4.01 3.76 1azjA9 GLN 7 H -0.02 0.20 0.13 -0.55 8.47 8.23 1azjA9 GLN 7 HA -0.22 0.12 0.67 -0.75 4.36 4.18 1azjA9 GLN 7 HB2 -0.09 0.02 0.11 -0.04 2.15 2.16 1azjA9 GLN 7 HB3 -0.03 0.01 0.20 -0.04 2.02 2.16 1azjA9 GLN 7 HG2 -0.25 0.08 -0.03 -0.04 2.40 2.16 1azjA9 GLN 7 HG3 -0.10 0.01 0.01 -0.04 2.39 2.27 1azjA9 GLN 7 HE21 -0.05 0.34 0.14 -0.04 6.97 7.36 1azjA9 GLN 7 HE22 -0.02 -0.02 0.10 -0.04 7.69 7.71 1azjA9 CYS 8 H -0.20 0.32 0.23 -0.55 8.50 8.31 1azjA9 CYS 8 HA -0.02 0.14 0.33 -0.75 4.58 4.28 1azjA9 CYS 8 HB2 -0.02 0.02 -0.02 -0.04 2.97 2.91 1azjA9 CYS 8 HB3 -0.03 -0.00 -0.19 -0.04 2.97 2.71 1azjA9 GLY 9 H -0.56 0.17 -0.28 -0.55 8.43 7.21 1azjA9 GLY 9 HA2 -0.82 0.04 0.24 -0.51 4.01 2.97 1azjA9 GLY 9 HA3 -0.28 0.09 0.33 -0.51 4.01 3.64 1azjA9 GLY 10 H -0.94 0.15 -0.12 -0.55 8.43 6.97 1azjA9 GLY 10 HA2 -0.06 0.29 0.64 -0.51 4.01 4.37 1azjA9 GLY 10 HA3 -0.07 0.15 0.40 -0.51 4.01 3.98 1azjA9 ILE 11 H 0.03 0.38 -0.01 -0.55 8.25 8.10 1azjA9 ILE 11 HA 0.26 -0.04 0.16 -0.75 4.18 3.81 1azjA9 ILE 11 HB 0.06 0.01 0.15 -0.04 1.89 2.07 1azjA9 ILE 11 HG12 0.12 -0.02 -0.02 -0.04 1.49 1.53 1azjA9 ILE 11 HG13 0.04 0.08 0.03 -0.04 1.21 1.33 1azjA9 ILE 11 HG23 0.07 0.01 -0.06 -0.04 0.93 0.90 1azjA9 ILE 11 HD13 0.04 -0.00 0.02 -0.04 0.88 0.89 1azjA9 GLY 12 H 0.17 0.21 0.16 -0.55 8.43 8.42 1azjA9 GLY 12 HA2 0.05 -0.03 0.51 -0.51 4.01 4.03 1azjA9 GLY 12 HA3 0.08 0.08 0.28 -0.51 4.01 3.94 1azjA9 TYR 13 H 0.32 0.66 0.21 -0.55 8.29 8.93 1azjA9 TYR 13 HA 0.00 0.10 0.69 -0.75 4.56 4.61 1azjA9 TYR 13 HB2 -0.00 0.03 0.13 -0.04 3.06 3.17 1azjA9 TYR 13 HB3 0.00 0.07 0.14 -0.04 2.98 3.15 1azjA9 TYR 13 HD2 -0.01 0.08 -0.25 -0.04 7.15 6.92 1azjA9 TYR 13 HE2 -0.01 0.05 -0.28 -0.04 6.85 6.57 1azjA9 SER 14 H -0.43 0.24 0.12 -0.55 8.46 7.84 1azjA9 SER 14 HA -1.12 0.04 0.22 -0.75 4.49 2.88 1azjA9 SER 14 HB2 -0.24 -0.03 0.07 -0.04 3.95 3.71 1azjA9 SER 14 HB3 -0.26 0.14 0.03 -0.04 3.93 3.80 1azjA9 GLY 15 H -0.39 0.18 0.07 -0.55 8.43 7.74 1azjA9 GLY 15 HA2 -0.06 0.01 0.18 -0.51 4.01 3.64 1azjA9 GLY 15 HA3 0.01 0.17 0.73 -0.51 4.01 4.41 1azjA9 PRO 16 HA 0.03 -0.02 0.26 -0.51 4.44 4.20 1azjA9 PRO 16 HB2 0.03 0.03 0.10 -0.04 2.28 2.40 1azjA9 PRO 16 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 1azjA9 PRO 16 HG2 0.01 0.08 0.05 -0.04 2.03 2.14 1azjA9 PRO 16 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 1azjA9 PRO 16 HD2 0.04 0.13 0.17 -0.04 3.68 3.97 1azjA9 PRO 16 HD3 0.01 0.10 0.19 -0.04 3.65 3.91 1azjA9 THR 17 H 0.05 0.11 0.18 -0.55 8.28 8.08 1azjA9 THR 17 HA 0.03 0.19 0.35 -0.75 4.39 4.21 1azjA9 THR 17 HB 0.02 -0.02 0.23 -0.04 4.32 4.52 1azjA9 THR 17 HG23 0.11 0.08 0.12 -0.04 1.22 1.49 1azjA9 VAL 18 H 0.01 0.23 -0.47 -0.55 8.24 7.45 1azjA9 VAL 18 HA -0.01 0.08 0.90 -0.75 4.13 4.35 1azjA9 VAL 18 HB -0.00 0.00 0.08 -0.04 2.12 2.16 1azjA9 VAL 18 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.92 1azjA9 VAL 18 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 1azjA9 CYS 19 H -0.03 0.08 0.07 -0.55 8.50 8.07 1azjA9 CYS 19 HA -0.03 0.11 0.24 -0.75 4.58 4.14 1azjA9 CYS 19 HB2 -0.06 0.16 -0.09 -0.04 2.97 2.93 1azjA9 CYS 19 HB3 -0.08 -0.05 -0.14 -0.04 2.97 2.66 1azjA9 ALA 20 H -0.06 0.09 -0.06 -0.55 8.40 7.83 1azjA9 ALA 20 HA -0.03 0.09 0.56 -0.75 4.34 4.21 1azjA9 ALA 20 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 1azjA9 SER 21 H -0.03 0.19 0.17 -0.55 8.46 8.25 1azjA9 SER 21 HA -0.04 -0.01 0.35 -0.75 4.49 4.04 1azjA9 SER 21 HB2 -0.02 0.05 0.16 -0.04 3.95 4.10 1azjA9 SER 21 HB3 -0.02 -0.00 0.15 -0.04 3.93 4.02 1azjA9 GLY 22 H -0.05 0.11 0.14 -0.55 8.43 8.08 1azjA9 GLY 22 HA2 -0.04 -0.02 0.39 -0.51 4.01 3.83 1azjA9 GLY 22 HA3 -0.06 0.16 0.61 -0.51 4.01 4.21 1azjA9 THR 23 H -0.11 0.66 0.08 -0.55 8.28 8.36 1azjA9 THR 23 HA -0.14 0.09 0.78 -0.75 4.39 4.36 1azjA9 THR 23 HB -0.27 -0.14 -0.29 -0.04 4.32 3.57 1azjA9 THR 23 HG23 -0.71 0.01 -0.18 -0.04 1.22 0.29 1azjA9 THR 24 H -0.10 -0.03 0.12 -0.55 8.28 7.72 1azjA9 THR 24 HA -0.06 0.15 0.66 -0.75 4.39 4.39 1azjA9 THR 24 HB -0.05 0.05 0.07 -0.04 4.32 4.35 1azjA9 THR 24 HG23 -0.03 0.01 -0.24 -0.04 1.22 0.92 1azjA9 CYS 25 H -0.05 0.20 0.06 -0.55 8.50 8.15 1azjA9 CYS 25 HA -0.09 -0.00 0.23 -0.75 4.58 3.96 1azjA9 CYS 25 HB2 -0.05 -0.04 -0.01 -0.04 2.97 2.83 1azjA9 CYS 25 HB3 -0.05 0.07 0.15 -0.04 2.97 3.10 1azjA9 GLN 26 H -0.07 0.63 0.32 -0.55 8.47 8.80 1azjA9 GLN 26 HA -0.02 0.04 0.09 -0.75 4.36 3.72 1azjA9 GLN 26 HB2 -0.01 -0.13 0.23 -0.04 2.15 2.20 1azjA9 GLN 26 HB3 0.07 -0.08 0.12 -0.04 2.02 2.09 1azjA9 GLN 26 HG2 -0.03 0.09 0.22 -0.04 2.40 2.63 1azjA9 GLN 26 HG3 0.02 -0.02 0.11 -0.04 2.39 2.45 1azjA9 GLN 26 HE21 -0.02 0.63 0.07 -0.04 6.97 7.61 1azjA9 GLN 26 HE22 -0.01 -0.07 0.02 -0.04 7.69 7.59 1azjA9 VAL 27 H 0.02 0.12 0.09 -0.55 8.24 7.92 1azjA9 VAL 27 HA 0.02 0.24 0.79 -0.75 4.13 4.43 1azjA9 VAL 27 HB -0.00 0.09 -0.14 -0.04 2.12 2.03 1azjA9 VAL 27 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 1azjA9 VAL 27 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1azjA9 LEU 28 H 0.13 0.22 0.00 -0.55 8.37 8.18 1azjA9 LEU 28 HA 0.02 0.04 0.47 -0.75 4.35 4.13 1azjA9 LEU 28 HB2 0.14 -0.07 0.11 -0.04 1.64 1.77 1azjA9 LEU 28 HB3 0.16 0.09 0.17 -0.04 1.64 2.02 1azjA9 LEU 28 HG -0.40 -0.03 -0.00 -0.04 1.64 1.17 1azjA9 LEU 28 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.59 1azjA9 LEU 28 HD23 -0.06 -0.00 0.04 -0.04 0.89 0.83 1azjA9 ASN 29 H 0.09 0.45 0.11 -0.55 8.53 8.63 1azjA9 ASN 29 HA 0.02 0.17 0.22 -0.75 4.76 4.41 1azjA9 ASN 29 HB2 0.01 0.03 0.16 -0.04 2.88 3.03 1azjA9 ASN 29 HB3 -0.00 0.20 0.07 -0.04 2.79 3.01 1azjA9 ASN 29 HD21 -0.05 0.08 -0.12 -0.04 7.03 6.91 1azjA9 ASN 29 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 1azjA9 PRO 30 HA 0.01 0.13 0.22 -0.51 4.44 4.29 1azjA9 PRO 30 HB2 0.02 0.05 0.05 -0.04 2.28 2.36 1azjA9 PRO 30 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1azjA9 PRO 30 HG2 0.02 0.02 0.05 -0.04 2.03 2.07 1azjA9 PRO 30 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1azjA9 PRO 30 HD2 0.01 0.11 0.19 -0.04 3.68 3.96 1azjA9 PRO 30 HD3 0.01 0.17 0.13 -0.04 3.65 3.92 1azjA9 ALA 31 H 0.04 0.01 -0.52 -0.55 8.40 7.38 1azjA9 ALA 31 HA 0.03 0.08 0.74 -0.75 4.34 4.44 1azjA9 ALA 31 HB3 0.04 0.01 -0.01 -0.04 1.41 1.42 1azjA9 TYR 32 H 0.11 0.34 -0.08 -0.55 8.29 8.11 1azjA9 TYR 32 HA -0.04 0.13 0.67 -0.75 4.56 4.56 1azjA9 TYR 32 HB2 -0.01 0.02 -0.08 -0.04 3.06 2.95 1azjA9 TYR 32 HB3 -0.02 -0.07 0.13 -0.04 2.98 2.98 1azjA9 TYR 32 HD2 -0.01 -0.04 -0.12 -0.04 7.15 6.94 1azjA9 TYR 32 HE2 0.01 0.01 -0.07 -0.04 6.85 6.75 1azjA9 SER 33 H -0.16 0.19 -0.35 -0.55 8.46 7.59 1azjA9 SER 33 HA -0.08 0.09 0.31 -0.75 4.49 4.06 1azjA9 SER 33 HB2 -0.08 0.11 0.09 -0.04 3.95 4.03 1azjA9 SER 33 HB3 -0.20 -0.23 0.03 -0.04 3.93 3.49 1azjA9 GLN 34 H -0.24 0.20 0.00 -0.55 8.47 7.88 1azjA9 GLN 34 HA -0.25 0.23 0.73 -0.75 4.36 4.31 1azjA9 GLN 34 HB2 -0.90 0.02 -0.31 -0.04 2.15 0.92 1azjA9 GLN 34 HB3 -0.49 -0.01 -0.13 -0.04 2.02 1.35 1azjA9 GLN 34 HG2 -0.09 -0.05 -0.43 -0.04 2.40 1.79 1azjA9 GLN 34 HG3 -0.13 0.03 -0.73 -0.04 2.39 1.52 1azjA9 GLN 34 HE21 0.06 0.44 -0.07 -0.04 6.97 7.36 1azjA9 GLN 34 HE22 0.16 -0.05 -0.04 -0.04 7.69 7.72 1azjA9 CYS 35 H -0.10 0.60 0.05 -0.55 8.50 8.50 1azjA9 CYS 35 HA -0.10 0.11 0.23 -0.75 4.58 4.07 1azjA9 CYS 35 HB2 -0.03 -0.23 0.18 -0.04 2.97 2.85 1azjA9 CYS 35 HB3 -0.11 -0.03 0.00 -0.04 2.97 2.80 1azjA9 LEU 36 H -0.11 0.77 0.43 -0.55 8.37 8.92 1azjA9 LEU 36 HA -0.18 0.14 0.50 -0.75 4.35 4.05 1azjA9 LEU 36 HB2 -0.05 0.05 0.02 -0.04 1.64 1.62 1azjA9 LEU 36 HB3 -0.06 0.02 0.08 -0.04 1.64 1.64 1azjA9 LEU 36 HG -0.19 -0.07 -0.55 -0.04 1.64 0.79 1azjA9 LEU 36 HD13 0.05 0.00 -0.07 -0.04 0.93 0.88 1azjA9 LEU 36 HD23 -0.54 0.03 0.08 -0.04 0.89 0.42