============================================================================= 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 8.587-125.648 7.841 -99.200 -91.000 TYR 5 0.840 4.089-126.380 9.556 -99.200 -91.000 TYR 13 0.840 -3.369-118.230 -2.054 -99.200 -91.000 TYR 32 0.840 -2.617-128.925 2.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA14 THR 1 HA 0.01 -0.02 0.14 -0.75 4.39 3.77 1azjA14 THR 1 HB -0.00 0.01 -0.34 -0.04 4.32 3.94 1azjA14 THR 1 HG23 -0.00 -0.04 -0.05 -0.04 1.22 1.09 1azjA14 GLN 2 H 0.01 0.60 -0.09 -0.55 8.47 8.44 1azjA14 GLN 2 HA 0.02 0.07 0.60 -0.75 4.36 4.29 1azjA14 GLN 2 HB2 0.02 0.11 -0.34 -0.04 2.15 1.90 1azjA14 GLN 2 HB3 -0.00 -0.11 -0.35 -0.04 2.02 1.52 1azjA14 GLN 2 HG2 0.00 0.06 -0.28 -0.04 2.40 2.13 1azjA14 GLN 2 HG3 0.01 0.03 -0.18 -0.04 2.39 2.21 1azjA14 GLN 2 HE21 0.07 0.53 -0.05 -0.04 6.97 7.48 1azjA14 GLN 2 HE22 0.07 -0.12 -0.03 -0.04 7.69 7.57 1azjA14 SER 3 H 0.03 0.12 0.10 -0.55 8.46 8.17 1azjA14 SER 3 HA 0.04 0.08 0.58 -0.75 4.49 4.44 1azjA14 SER 3 HB2 0.05 -0.00 0.09 -0.04 3.95 4.05 1azjA14 SER 3 HB3 0.07 -0.00 0.08 -0.04 3.93 4.04 1azjA14 HIS 4 H 0.14 0.10 0.13 -0.55 8.41 8.24 1azjA14 HIS 4 HA -0.05 0.15 0.41 -0.75 4.63 4.39 1azjA14 HIS 4 HB2 0.02 -0.00 0.15 -0.04 3.26 3.39 1azjA14 HIS 4 HB3 0.11 -0.01 0.10 -0.04 3.20 3.35 1azjA14 HIS 4 HD2 -0.51 0.01 0.14 -0.04 6.97 6.57 1azjA14 HIS 4 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1azjA14 TYR 5 H 0.09 0.63 0.23 -0.55 8.29 8.69 1azjA14 TYR 5 HA 0.04 -0.03 0.27 -0.75 4.56 4.08 1azjA14 TYR 5 HB2 -0.02 0.17 0.09 -0.04 3.06 3.25 1azjA14 TYR 5 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.93 1azjA14 TYR 5 HD2 -0.16 0.00 -0.16 -0.04 7.15 6.79 1azjA14 TYR 5 HE2 -0.24 -0.01 -0.03 -0.04 6.85 6.53 1azjA14 GLY 6 H 0.12 0.53 -0.73 -0.55 8.43 7.80 1azjA14 GLY 6 HA2 0.04 -0.06 0.43 -0.51 4.01 3.91 1azjA14 GLY 6 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 1azjA14 GLN 7 H -0.02 0.09 0.22 -0.55 8.47 8.22 1azjA14 GLN 7 HA -0.19 0.04 0.66 -0.75 4.36 4.11 1azjA14 GLN 7 HB2 -0.08 0.05 0.17 -0.04 2.15 2.25 1azjA14 GLN 7 HB3 -0.08 -0.02 0.11 -0.04 2.02 1.99 1azjA14 GLN 7 HG2 -0.30 0.06 0.04 -0.04 2.40 2.17 1azjA14 GLN 7 HG3 -0.13 0.03 0.03 -0.04 2.39 2.28 1azjA14 GLN 7 HE21 -0.08 0.18 0.03 -0.04 6.97 7.06 1azjA14 GLN 7 HE22 -0.17 -0.13 -0.04 -0.04 7.69 7.32 1azjA14 CYS 8 H -0.31 0.62 0.21 -0.55 8.50 8.46 1azjA14 CYS 8 HA -0.28 0.18 0.56 -0.75 4.58 4.28 1azjA14 CYS 8 HB2 -0.05 0.03 0.13 -0.04 2.97 3.04 1azjA14 CYS 8 HB3 -0.06 0.12 -0.42 -0.04 2.97 2.57 1azjA14 GLY 9 H -0.79 0.10 -0.06 -0.55 8.43 7.14 1azjA14 GLY 9 HA2 -0.27 0.04 0.17 -0.51 4.01 3.44 1azjA14 GLY 9 HA3 -0.17 0.10 0.47 -0.51 4.01 3.89 1azjA14 GLY 10 H -0.52 0.11 -0.11 -0.55 8.43 7.37 1azjA14 GLY 10 HA2 0.01 0.28 0.33 -0.51 4.01 4.12 1azjA14 GLY 10 HA3 0.00 0.11 0.38 -0.51 4.01 4.00 1azjA14 ILE 11 H 0.08 0.41 -0.00 -0.55 8.25 8.19 1azjA14 ILE 11 HA 0.22 -0.02 0.24 -0.75 4.18 3.87 1azjA14 ILE 11 HB 0.06 0.02 0.16 -0.04 1.89 2.10 1azjA14 ILE 11 HG12 0.13 -0.01 -0.00 -0.04 1.49 1.57 1azjA14 ILE 11 HG13 0.08 0.04 0.04 -0.04 1.21 1.33 1azjA14 ILE 11 HG23 0.05 0.01 -0.05 -0.04 0.93 0.90 1azjA14 ILE 11 HD13 0.05 -0.00 0.02 -0.04 0.88 0.90 1azjA14 GLY 12 H 0.10 0.27 0.17 -0.55 8.43 8.42 1azjA14 GLY 12 HA2 0.03 -0.03 0.52 -0.51 4.01 4.02 1azjA14 GLY 12 HA3 0.07 0.09 0.20 -0.51 4.01 3.86 1azjA14 TYR 13 H 0.26 0.70 0.22 -0.55 8.29 8.92 1azjA14 TYR 13 HA 0.00 0.11 0.70 -0.75 4.56 4.61 1azjA14 TYR 13 HB2 -0.00 0.04 0.10 -0.04 3.06 3.15 1azjA14 TYR 13 HB3 0.00 0.08 0.13 -0.04 2.98 3.15 1azjA14 TYR 13 HD2 -0.00 0.07 -0.30 -0.04 7.15 6.88 1azjA14 TYR 13 HE2 -0.01 0.10 -0.31 -0.04 6.85 6.60 1azjA14 SER 14 H -0.41 0.26 0.14 -0.55 8.46 7.90 1azjA14 SER 14 HA -1.18 0.04 0.18 -0.75 4.49 2.78 1azjA14 SER 14 HB2 -0.25 -0.03 0.09 -0.04 3.95 3.72 1azjA14 SER 14 HB3 -0.26 0.12 -0.05 -0.04 3.93 3.70 1azjA14 GLY 15 H -0.33 0.17 0.07 -0.55 8.43 7.79 1azjA14 GLY 15 HA2 -0.05 0.01 0.21 -0.51 4.01 3.68 1azjA14 GLY 15 HA3 0.03 0.19 0.67 -0.51 4.01 4.39 1azjA14 PRO 16 HA 0.04 -0.05 0.34 -0.51 4.44 4.25 1azjA14 PRO 16 HB2 0.04 0.04 -0.03 -0.04 2.28 2.29 1azjA14 PRO 16 HB3 0.02 0.05 -0.04 -0.04 2.02 2.01 1azjA14 PRO 16 HG2 0.02 0.08 0.03 -0.04 2.03 2.12 1azjA14 PRO 16 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1azjA14 PRO 16 HD2 0.04 0.15 0.17 -0.04 3.68 4.00 1azjA14 PRO 16 HD3 0.01 0.09 0.16 -0.04 3.65 3.88 1azjA14 THR 17 H 0.05 0.04 0.19 -0.55 8.28 8.01 1azjA14 THR 17 HA 0.05 0.18 0.50 -0.75 4.39 4.37 1azjA14 THR 17 HB 0.03 0.01 0.03 -0.04 4.32 4.34 1azjA14 THR 17 HG23 0.09 0.05 0.05 -0.04 1.22 1.37 1azjA14 VAL 18 H 0.02 0.02 0.08 -0.55 8.24 7.81 1azjA14 VAL 18 HA -0.00 -0.02 0.31 -0.75 4.13 3.67 1azjA14 VAL 18 HB 0.00 0.01 0.16 -0.04 2.12 2.26 1azjA14 VAL 18 HG13 -0.00 0.05 -0.04 -0.04 0.97 0.93 1azjA14 VAL 18 HG23 0.01 -0.01 0.07 -0.04 0.95 0.98 1azjA14 CYS 19 H -0.02 0.02 0.19 -0.55 8.50 8.14 1azjA14 CYS 19 HA -0.01 0.20 0.32 -0.75 4.58 4.34 1azjA14 CYS 19 HB2 -0.04 -0.06 -0.10 -0.04 2.97 2.72 1azjA14 CYS 19 HB3 -0.05 -0.01 -0.14 -0.04 2.97 2.74 1azjA14 ALA 20 H -0.02 0.23 0.08 -0.55 8.40 8.14 1azjA14 ALA 20 HA -0.01 0.08 0.61 -0.75 4.34 4.26 1azjA14 ALA 20 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1azjA14 SER 21 H -0.02 0.15 0.12 -0.55 8.46 8.17 1azjA14 SER 21 HA -0.03 0.03 0.40 -0.75 4.49 4.14 1azjA14 SER 21 HB2 -0.02 0.02 0.14 -0.04 3.95 4.06 1azjA14 SER 21 HB3 -0.02 -0.00 0.16 -0.04 3.93 4.03 1azjA14 GLY 22 H -0.05 0.18 0.16 -0.55 8.43 8.18 1azjA14 GLY 22 HA2 -0.05 -0.01 0.43 -0.51 4.01 3.87 1azjA14 GLY 22 HA3 -0.07 0.11 0.40 -0.51 4.01 3.94 1azjA14 THR 23 H -0.11 0.55 0.11 -0.55 8.28 8.28 1azjA14 THR 23 HA -0.12 0.18 0.60 -0.75 4.39 4.30 1azjA14 THR 23 HB -0.20 -0.31 -0.09 -0.04 4.32 3.67 1azjA14 THR 23 HG23 -0.48 0.06 -0.11 -0.04 1.22 0.65 1azjA14 THR 24 H -0.10 -0.01 0.16 -0.55 8.28 7.78 1azjA14 THR 24 HA -0.05 0.15 0.58 -0.75 4.39 4.31 1azjA14 THR 24 HB -0.04 -0.02 -0.10 -0.04 4.32 4.11 1azjA14 THR 24 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95 1azjA14 CYS 25 H -0.04 0.17 0.04 -0.55 8.50 8.12 1azjA14 CYS 25 HA -0.08 0.11 0.22 -0.75 4.58 4.08 1azjA14 CYS 25 HB2 -0.04 0.10 0.09 -0.04 2.97 3.07 1azjA14 CYS 25 HB3 -0.03 -0.03 0.16 -0.04 2.97 3.02 1azjA14 GLN 26 H -0.06 0.77 0.36 -0.55 8.47 8.99 1azjA14 GLN 26 HA -0.01 0.06 0.26 -0.75 4.36 3.91 1azjA14 GLN 26 HB2 -0.02 0.04 0.28 -0.04 2.15 2.41 1azjA14 GLN 26 HB3 0.05 -0.00 0.16 -0.04 2.02 2.19 1azjA14 GLN 26 HG2 -0.02 -0.05 -0.04 -0.04 2.40 2.25 1azjA14 GLN 26 HG3 -0.00 -0.00 0.03 -0.04 2.39 2.38 1azjA14 GLN 26 HE21 0.00 0.03 -0.05 -0.04 6.97 6.92 1azjA14 GLN 26 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1azjA14 VAL 27 H -0.00 0.36 0.35 -0.55 8.24 8.40 1azjA14 VAL 27 HA 0.03 0.07 0.60 -0.75 4.13 4.08 1azjA14 VAL 27 HB -0.00 0.03 0.14 -0.04 2.12 2.24 1azjA14 VAL 27 HG13 0.01 -0.01 0.13 -0.04 0.97 1.06 1azjA14 VAL 27 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 1azjA14 LEU 28 H 0.18 0.52 0.59 -0.55 8.37 9.12 1azjA14 LEU 28 HA 0.04 0.09 0.81 -0.75 4.35 4.53 1azjA14 LEU 28 HB2 0.18 0.05 0.12 -0.04 1.64 1.95 1azjA14 LEU 28 HB3 0.05 -0.02 0.17 -0.04 1.64 1.80 1azjA14 LEU 28 HG -0.17 -0.03 0.03 -0.04 1.64 1.42 1azjA14 LEU 28 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 1azjA14 LEU 28 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.88 1azjA14 ASN 29 H 0.13 0.67 0.36 -0.55 8.53 9.14 1azjA14 ASN 29 HA 0.02 0.18 0.55 -0.75 4.76 4.76 1azjA14 ASN 29 HB2 0.03 -0.02 -0.02 -0.04 2.88 2.83 1azjA14 ASN 29 HB3 0.03 -0.17 0.06 -0.04 2.79 2.67 1azjA14 ASN 29 HD21 -0.07 -0.07 -0.16 -0.04 7.03 6.69 1azjA14 ASN 29 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.66 1azjA14 PRO 30 HA 0.03 0.12 0.43 -0.51 4.44 4.51 1azjA14 PRO 30 HB2 0.03 0.05 0.06 -0.04 2.28 2.37 1azjA14 PRO 30 HB3 0.02 0.04 0.11 -0.04 2.02 2.16 1azjA14 PRO 30 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 1azjA14 PRO 30 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1azjA14 PRO 30 HD2 0.02 0.12 0.24 -0.04 3.68 4.01 1azjA14 PRO 30 HD3 0.02 0.18 0.14 -0.04 3.65 3.95 1azjA14 ALA 31 H 0.05 0.05 -0.35 -0.55 8.40 7.60 1azjA14 ALA 31 HA 0.05 0.07 0.75 -0.75 4.34 4.45 1azjA14 ALA 31 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1azjA14 TYR 32 H 0.10 0.40 -0.21 -0.55 8.29 8.03 1azjA14 TYR 32 HA -0.05 0.10 0.66 -0.75 4.56 4.51 1azjA14 TYR 32 HB2 -0.01 0.04 -0.21 -0.04 3.06 2.83 1azjA14 TYR 32 HB3 -0.02 -0.09 0.13 -0.04 2.98 2.96 1azjA14 TYR 32 HD2 -0.01 -0.02 -0.04 -0.04 7.15 7.03 1azjA14 TYR 32 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 1azjA14 SER 33 H -0.16 0.24 -0.13 -0.55 8.46 7.87 1azjA14 SER 33 HA -0.08 0.25 -0.00 -0.75 4.49 3.91 1azjA14 SER 33 HB2 -0.05 0.06 0.01 -0.04 3.95 3.93 1azjA14 SER 33 HB3 -0.14 -0.01 -0.34 -0.04 3.93 3.40 1azjA14 GLN 34 H -0.21 0.29 -0.08 -0.55 8.47 7.93 1azjA14 GLN 34 HA -0.24 0.15 0.74 -0.75 4.36 4.26 1azjA14 GLN 34 HB2 -0.85 -0.01 -0.36 -0.04 2.15 0.89 1azjA14 GLN 34 HB3 -0.42 -0.01 -0.10 -0.04 2.02 1.45 1azjA14 GLN 34 HG2 -0.13 -0.07 -0.33 -0.04 2.40 1.82 1azjA14 GLN 34 HG3 -0.18 0.15 -0.25 -0.04 2.39 2.08 1azjA14 GLN 34 HE21 0.05 0.55 0.08 -0.04 6.97 7.61 1azjA14 GLN 34 HE22 0.13 -0.08 -0.01 -0.04 7.69 7.69 1azjA14 CYS 35 H -0.10 0.73 -0.07 -0.55 8.50 8.52 1azjA14 CYS 35 HA -0.09 0.06 0.22 -0.75 4.58 4.02 1azjA14 CYS 35 HB2 -0.01 0.13 -0.06 -0.04 2.97 2.99 1azjA14 CYS 35 HB3 -0.05 -0.10 -0.24 -0.04 2.97 2.53 1azjA14 LEU 36 H -0.10 0.64 0.38 -0.55 8.37 8.74 1azjA14 LEU 36 HA -0.22 0.14 0.54 -0.75 4.35 4.06 1azjA14 LEU 36 HB2 -0.07 0.06 -0.01 -0.04 1.64 1.58 1azjA14 LEU 36 HB3 -0.08 0.03 0.07 -0.04 1.64 1.61 1azjA14 LEU 36 HG -0.23 -0.01 -0.45 -0.04 1.64 0.91 1azjA14 LEU 36 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.79 1azjA14 LEU 36 HD23 -0.46 0.01 0.06 -0.04 0.89 0.46