============================================================================= 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 8.888-126.388 7.006 -99.200 -91.000 TYR 5 0.840 4.054-127.213 8.978 -99.200 -91.000 TYR 13 0.840 -3.086-117.769 -0.946 -99.200 -91.000 TYR 32 0.840 -2.606-128.202 2.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA11 THR 1 HA 0.00 0.05 0.18 -0.75 4.39 3.87 1azjA11 THR 1 HB -0.01 0.04 -0.47 -0.04 4.32 3.84 1azjA11 THR 1 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1azjA11 GLN 2 H 0.00 0.69 0.16 -0.55 8.47 8.77 1azjA11 GLN 2 HA 0.02 0.05 0.66 -0.75 4.36 4.34 1azjA11 GLN 2 HB2 0.02 0.14 0.01 -0.04 2.15 2.27 1azjA11 GLN 2 HB3 -0.01 -0.11 -0.19 -0.04 2.02 1.68 1azjA11 GLN 2 HG2 0.01 0.07 -0.11 -0.04 2.40 2.33 1azjA11 GLN 2 HG3 0.02 -0.01 0.03 -0.04 2.39 2.38 1azjA11 GLN 2 HE21 0.06 -0.00 -0.08 -0.04 6.97 6.91 1azjA11 GLN 2 HE22 0.03 0.38 -0.32 -0.04 7.69 7.73 1azjA11 SER 3 H 0.03 0.11 0.14 -0.55 8.46 8.20 1azjA11 SER 3 HA 0.04 0.06 0.50 -0.75 4.49 4.33 1azjA11 SER 3 HB2 0.08 0.02 0.10 -0.04 3.95 4.10 1azjA11 SER 3 HB3 0.04 0.05 0.13 -0.04 3.93 4.11 1azjA11 HIS 4 H 0.13 0.11 0.18 -0.55 8.41 8.28 1azjA11 HIS 4 HA -0.03 0.10 0.50 -0.75 4.63 4.45 1azjA11 HIS 4 HB2 0.04 -0.00 0.19 -0.04 3.26 3.45 1azjA11 HIS 4 HB3 0.13 0.01 0.09 -0.04 3.20 3.38 1azjA11 HIS 4 HD2 -0.36 0.06 0.20 -0.04 6.97 6.82 1azjA11 HIS 4 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 1azjA11 TYR 5 H 0.08 0.60 0.31 -0.55 8.29 8.72 1azjA11 TYR 5 HA 0.05 -0.03 0.32 -0.75 4.56 4.15 1azjA11 TYR 5 HB2 0.01 0.15 -0.06 -0.04 3.06 3.12 1azjA11 TYR 5 HB3 0.01 -0.03 0.11 -0.04 2.98 3.03 1azjA11 TYR 5 HD2 -0.09 -0.02 -0.10 -0.04 7.15 6.91 1azjA11 TYR 5 HE2 -0.15 -0.01 -0.01 -0.04 6.85 6.64 1azjA11 GLY 6 H 0.08 0.47 -0.62 -0.55 8.43 7.82 1azjA11 GLY 6 HA2 0.02 0.03 0.48 -0.51 4.01 4.02 1azjA11 GLY 6 HA3 0.00 0.07 0.24 -0.51 4.01 3.81 1azjA11 GLN 7 H -0.07 0.15 0.12 -0.55 8.47 8.13 1azjA11 GLN 7 HA -0.29 0.10 0.82 -0.75 4.36 4.24 1azjA11 GLN 7 HB2 -0.17 0.02 0.10 -0.04 2.15 2.07 1azjA11 GLN 7 HB3 -0.38 0.01 0.09 -0.04 2.02 1.70 1azjA11 GLN 7 HG2 -0.48 0.07 0.05 -0.04 2.40 2.00 1azjA11 GLN 7 HG3 -0.30 -0.02 -0.00 -0.04 2.39 2.03 1azjA11 GLN 7 HE21 -0.21 -0.19 0.11 -0.04 6.97 6.65 1azjA11 GLN 7 HE22 -0.09 0.17 0.08 -0.04 7.69 7.81 1azjA11 CYS 8 H -0.29 0.49 0.28 -0.55 8.50 8.43 1azjA11 CYS 8 HA -0.07 0.12 0.27 -0.75 4.58 4.14 1azjA11 CYS 8 HB2 -0.10 -0.03 -0.25 -0.04 2.97 2.54 1azjA11 CYS 8 HB3 -0.14 -0.01 -0.23 -0.04 2.97 2.55 1azjA11 GLY 9 H -0.26 0.23 0.03 -0.55 8.43 7.89 1azjA11 GLY 9 HA2 0.15 0.13 0.55 -0.51 4.01 4.33 1azjA11 GLY 9 HA3 0.00 0.07 0.15 -0.51 4.01 3.72 1azjA11 GLY 10 H -0.29 0.08 -0.13 -0.55 8.43 7.55 1azjA11 GLY 10 HA2 0.02 0.28 0.27 -0.51 4.01 4.07 1azjA11 GLY 10 HA3 -0.02 0.05 0.09 -0.51 4.01 3.63 1azjA11 ILE 11 H 0.08 0.47 -0.01 -0.55 8.25 8.25 1azjA11 ILE 11 HA 0.13 0.07 0.18 -0.75 4.18 3.81 1azjA11 ILE 11 HB 0.05 -0.01 0.15 -0.04 1.89 2.03 1azjA11 ILE 11 HG12 0.07 -0.02 0.02 -0.04 1.49 1.51 1azjA11 ILE 11 HG13 0.07 0.20 0.09 -0.04 1.21 1.53 1azjA11 ILE 11 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1azjA11 ILE 11 HD13 0.03 -0.02 0.04 -0.04 0.88 0.90 1azjA11 GLY 12 H 0.07 0.51 0.06 -0.55 8.43 8.52 1azjA11 GLY 12 HA2 0.03 -0.06 0.47 -0.51 4.01 3.94 1azjA11 GLY 12 HA3 0.06 0.11 0.31 -0.51 4.01 3.98 1azjA11 TYR 13 H 0.19 0.71 0.07 -0.55 8.29 8.71 1azjA11 TYR 13 HA 0.00 0.07 0.65 -0.75 4.56 4.53 1azjA11 TYR 13 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 1azjA11 TYR 13 HB3 -0.00 0.15 -0.06 -0.04 2.98 3.03 1azjA11 TYR 13 HD2 -0.01 -0.03 -0.34 -0.04 7.15 6.73 1azjA11 TYR 13 HE2 -0.01 0.09 -0.26 -0.04 6.85 6.62 1azjA11 SER 14 H -0.63 0.26 0.07 -0.55 8.46 7.62 1azjA11 SER 14 HA -0.55 0.07 0.29 -0.75 4.49 3.55 1azjA11 SER 14 HB2 -0.19 -0.00 0.07 -0.04 3.95 3.79 1azjA11 SER 14 HB3 -0.16 0.08 -0.07 -0.04 3.93 3.73 1azjA11 GLY 15 H -0.36 0.23 0.11 -0.55 8.43 7.86 1azjA11 GLY 15 HA2 -0.15 0.05 0.33 -0.51 4.01 3.73 1azjA11 GLY 15 HA3 -0.17 0.13 0.38 -0.51 4.01 3.83 1azjA11 PRO 16 HA 0.02 0.07 0.41 -0.51 4.44 4.43 1azjA11 PRO 16 HB2 0.04 0.01 0.20 -0.04 2.28 2.49 1azjA11 PRO 16 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1azjA11 PRO 16 HG2 0.03 0.05 0.09 -0.04 2.03 2.15 1azjA11 PRO 16 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1azjA11 PRO 16 HD2 0.09 0.14 0.17 -0.04 3.68 4.04 1azjA11 PRO 16 HD3 0.01 0.11 0.21 -0.04 3.65 3.94 1azjA11 THR 17 H 0.06 0.40 0.38 -0.55 8.28 8.57 1azjA11 THR 17 HA 0.09 0.23 0.15 -0.75 4.39 4.11 1azjA11 THR 17 HB 0.05 -0.03 0.20 -0.04 4.32 4.51 1azjA11 THR 17 HG23 0.10 0.02 0.15 -0.04 1.22 1.46 1azjA11 VAL 18 H 0.02 0.68 0.09 -0.55 8.24 8.49 1azjA11 VAL 18 HA -0.01 0.10 0.88 -0.75 4.13 4.35 1azjA11 VAL 18 HB 0.00 -0.01 0.05 -0.04 2.12 2.13 1azjA11 VAL 18 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.89 1azjA11 VAL 18 HG23 0.01 0.00 -0.29 -0.04 0.95 0.63 1azjA11 CYS 19 H -0.03 0.09 -0.00 -0.55 8.50 8.01 1azjA11 CYS 19 HA -0.03 0.09 0.37 -0.75 4.58 4.25 1azjA11 CYS 19 HB2 -0.05 -0.04 -0.14 -0.04 2.97 2.70 1azjA11 CYS 19 HB3 -0.07 0.05 -0.12 -0.04 2.97 2.79 1azjA11 ALA 20 H -0.03 0.34 0.17 -0.55 8.40 8.33 1azjA11 ALA 20 HA -0.02 0.07 0.60 -0.75 4.34 4.23 1azjA11 ALA 20 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 1azjA11 SER 21 H -0.02 0.07 0.11 -0.55 8.46 8.07 1azjA11 SER 21 HA -0.04 0.22 0.52 -0.75 4.49 4.44 1azjA11 SER 21 HB2 -0.02 0.06 0.11 -0.04 3.95 4.06 1azjA11 SER 21 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.94 1azjA11 GLY 22 H -0.03 0.14 0.07 -0.55 8.43 8.06 1azjA11 GLY 22 HA2 -0.03 0.00 0.39 -0.51 4.01 3.86 1azjA11 GLY 22 HA3 -0.05 0.08 0.60 -0.51 4.01 4.13 1azjA11 THR 23 H -0.13 0.53 -0.54 -0.55 8.28 7.59 1azjA11 THR 23 HA -0.14 0.07 0.62 -0.75 4.39 4.18 1azjA11 THR 23 HB -0.40 -0.08 -0.04 -0.04 4.32 3.76 1azjA11 THR 23 HG23 -0.45 0.04 -0.04 -0.04 1.22 0.72 1azjA11 THR 24 H -0.11 -0.09 0.13 -0.55 8.28 7.66 1azjA11 THR 24 HA -0.06 0.25 0.55 -0.75 4.39 4.37 1azjA11 THR 24 HB -0.05 0.11 -0.15 -0.04 4.32 4.19 1azjA11 THR 24 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.01 1azjA11 CYS 25 H -0.05 0.22 0.02 -0.55 8.50 8.14 1azjA11 CYS 25 HA -0.09 0.06 0.30 -0.75 4.58 4.10 1azjA11 CYS 25 HB2 -0.04 -0.03 0.02 -0.04 2.97 2.87 1azjA11 CYS 25 HB3 -0.03 0.04 0.15 -0.04 2.97 3.08 1azjA11 GLN 26 H -0.07 0.49 0.14 -0.55 8.47 8.47 1azjA11 GLN 26 HA -0.01 0.03 0.07 -0.75 4.36 3.69 1azjA11 GLN 26 HB2 0.02 -0.07 0.17 -0.04 2.15 2.23 1azjA11 GLN 26 HB3 0.08 -0.04 0.03 -0.04 2.02 2.05 1azjA11 GLN 26 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 1azjA11 GLN 26 HG3 -0.00 0.06 0.07 -0.04 2.39 2.48 1azjA11 GLN 26 HE21 -0.03 0.63 0.02 -0.04 6.97 7.55 1azjA11 GLN 26 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.57 1azjA11 VAL 27 H 0.03 0.13 0.04 -0.55 8.24 7.89 1azjA11 VAL 27 HA 0.05 0.24 0.72 -0.75 4.13 4.38 1azjA11 VAL 27 HB 0.01 0.08 -0.08 -0.04 2.12 2.09 1azjA11 VAL 27 HG13 0.01 -0.01 0.05 -0.04 0.97 0.98 1azjA11 VAL 27 HG23 0.02 0.01 0.01 -0.04 0.95 0.94 1azjA11 LEU 28 H 0.18 0.19 -0.10 -0.55 8.37 8.09 1azjA11 LEU 28 HA 0.00 0.09 0.50 -0.75 4.35 4.19 1azjA11 LEU 28 HB2 0.03 -0.06 0.03 -0.04 1.64 1.60 1azjA11 LEU 28 HB3 -0.12 -0.01 0.07 -0.04 1.64 1.54 1azjA11 LEU 28 HG -0.41 -0.02 -0.03 -0.04 1.64 1.13 1azjA11 LEU 28 HD13 -0.18 0.00 -0.17 -0.04 0.93 0.54 1azjA11 LEU 28 HD23 -0.07 0.00 0.02 -0.04 0.89 0.80 1azjA11 ASN 29 H 0.09 0.29 0.11 -0.55 8.53 8.48 1azjA11 ASN 29 HA 0.02 0.17 0.28 -0.75 4.76 4.47 1azjA11 ASN 29 HB2 0.00 0.03 0.14 -0.04 2.88 3.01 1azjA11 ASN 29 HB3 -0.02 0.15 -0.02 -0.04 2.79 2.86 1azjA11 ASN 29 HD21 -0.09 0.06 -0.12 -0.04 7.03 6.84 1azjA11 ASN 29 HD22 -0.05 0.00 -0.08 -0.04 7.74 7.57 1azjA11 PRO 30 HA 0.04 0.11 0.23 -0.51 4.44 4.31 1azjA11 PRO 30 HB2 0.03 0.09 0.02 -0.04 2.28 2.38 1azjA11 PRO 30 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1azjA11 PRO 30 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 1azjA11 PRO 30 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 1azjA11 PRO 30 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 1azjA11 PRO 30 HD3 0.02 0.16 0.13 -0.04 3.65 3.92 1azjA11 ALA 31 H 0.05 0.04 -0.34 -0.55 8.40 7.60 1azjA11 ALA 31 HA 0.06 0.18 0.49 -0.75 4.34 4.31 1azjA11 ALA 31 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 1azjA11 TYR 32 H 0.14 0.57 -0.15 -0.55 8.29 8.30 1azjA11 TYR 32 HA -0.04 0.07 0.76 -0.75 4.56 4.59 1azjA11 TYR 32 HB2 -0.01 0.03 -0.13 -0.04 3.06 2.91 1azjA11 TYR 32 HB3 -0.01 -0.03 0.07 -0.04 2.98 2.96 1azjA11 TYR 32 HD2 -0.02 -0.01 -0.22 -0.04 7.15 6.85 1azjA11 TYR 32 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.73 1azjA11 SER 33 H -0.42 0.16 -0.04 -0.55 8.46 7.61 1azjA11 SER 33 HA -0.17 0.13 0.35 -0.75 4.49 4.04 1azjA11 SER 33 HB2 -0.04 0.27 -0.01 -0.04 3.95 4.13 1azjA11 SER 33 HB3 -0.14 -0.37 -0.24 -0.04 3.93 3.14 1azjA11 GLN 34 H -0.41 0.19 0.09 -0.55 8.47 7.79 1azjA11 GLN 34 HA -0.32 0.26 0.88 -0.75 4.36 4.42 1azjA11 GLN 34 HB2 -0.96 -0.05 -0.13 -0.04 2.15 0.96 1azjA11 GLN 34 HB3 -0.37 -0.04 -0.02 -0.04 2.02 1.55 1azjA11 GLN 34 HG2 -0.16 -0.07 -0.21 -0.04 2.40 1.92 1azjA11 GLN 34 HG3 -0.15 0.27 -0.22 -0.04 2.39 2.25 1azjA11 GLN 34 HE21 0.13 0.59 0.10 -0.04 6.97 7.75 1azjA11 GLN 34 HE22 0.26 -0.07 0.00 -0.04 7.69 7.83 1azjA11 CYS 35 H -0.14 0.72 0.08 -0.55 8.50 8.61 1azjA11 CYS 35 HA -0.13 0.20 0.50 -0.75 4.58 4.40 1azjA11 CYS 35 HB2 -0.05 -0.10 0.19 -0.04 2.97 2.97 1azjA11 CYS 35 HB3 -0.11 -0.02 -0.06 -0.04 2.97 2.73 1azjA11 LEU 36 H -0.13 0.71 0.43 -0.55 8.37 8.83 1azjA11 LEU 36 HA -0.20 0.14 0.53 -0.75 4.35 4.07 1azjA11 LEU 36 HB2 -0.07 0.02 0.01 -0.04 1.64 1.57 1azjA11 LEU 36 HB3 -0.07 0.02 0.06 -0.04 1.64 1.60 1azjA11 LEU 36 HG -0.26 -0.07 -0.61 -0.04 1.64 0.66 1azjA11 LEU 36 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1azjA11 LEU 36 HD23 -0.61 0.03 0.06 -0.04 0.89 0.33