============================================================================= 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 8.582-126.151 6.794 -99.200 -91.000 TYR 5 0.840 3.623-126.734 8.781 -99.200 -91.000 TYR 13 0.840 -3.221-118.104 -2.191 -99.200 -91.000 TYR 32 0.840 -2.293-128.409 1.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA16 THR 1 HA -0.00 0.02 0.19 -0.75 4.39 3.85 1azjA16 THR 1 HB -0.01 -0.04 -0.24 -0.04 4.32 3.98 1azjA16 THR 1 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1azjA16 GLN 2 H -0.00 0.53 -0.00 -0.55 8.47 8.44 1azjA16 GLN 2 HA 0.01 0.07 0.61 -0.75 4.36 4.30 1azjA16 GLN 2 HB2 0.01 0.08 -0.11 -0.04 2.15 2.09 1azjA16 GLN 2 HB3 -0.02 -0.06 -0.30 -0.04 2.02 1.61 1azjA16 GLN 2 HG2 -0.01 0.12 -0.14 -0.04 2.40 2.33 1azjA16 GLN 2 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 1azjA16 GLN 2 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 1azjA16 GLN 2 HE22 -0.02 0.11 -0.20 -0.04 7.69 7.54 1azjA16 SER 3 H 0.02 0.13 0.06 -0.55 8.46 8.13 1azjA16 SER 3 HA 0.04 0.04 0.46 -0.75 4.49 4.27 1azjA16 SER 3 HB2 0.06 0.07 -0.05 -0.04 3.95 3.99 1azjA16 SER 3 HB3 0.08 0.02 0.05 -0.04 3.93 4.04 1azjA16 HIS 4 H 0.13 0.10 0.12 -0.55 8.41 8.22 1azjA16 HIS 4 HA -0.05 0.03 0.58 -0.75 4.63 4.45 1azjA16 HIS 4 HB2 0.02 -0.03 0.16 -0.04 3.26 3.37 1azjA16 HIS 4 HB3 0.10 0.04 0.09 -0.04 3.20 3.38 1azjA16 HIS 4 HD2 -0.49 0.06 0.15 -0.04 6.97 6.65 1azjA16 HIS 4 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 1azjA16 TYR 5 H 0.02 0.57 0.29 -0.55 8.29 8.63 1azjA16 TYR 5 HA 0.05 -0.10 0.28 -0.75 4.56 4.04 1azjA16 TYR 5 HB2 0.04 0.18 0.04 -0.04 3.06 3.29 1azjA16 TYR 5 HB3 0.03 0.01 0.12 -0.04 2.98 3.10 1azjA16 TYR 5 HD2 -0.02 0.00 -0.13 -0.04 7.15 6.96 1azjA16 TYR 5 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.69 1azjA16 GLY 6 H -0.02 -0.13 0.07 -0.55 8.43 7.80 1azjA16 GLY 6 HA2 0.01 0.12 0.29 -0.51 4.01 3.92 1azjA16 GLY 6 HA3 -0.06 -0.09 0.29 -0.51 4.01 3.65 1azjA16 GLN 7 H -0.06 0.11 0.08 -0.55 8.47 8.05 1azjA16 GLN 7 HA -0.19 -0.20 0.45 -0.75 4.36 3.67 1azjA16 GLN 7 HB2 -0.42 -0.08 -0.09 -0.04 2.15 1.52 1azjA16 GLN 7 HB3 -0.22 0.03 0.01 -0.04 2.02 1.80 1azjA16 GLN 7 HG2 -0.42 -0.06 -0.13 -0.04 2.40 1.75 1azjA16 GLN 7 HG3 -0.24 -0.02 -0.07 -0.04 2.39 2.02 1azjA16 GLN 7 HE21 -0.17 0.47 0.07 -0.04 6.97 7.30 1azjA16 GLN 7 HE22 0.05 -0.05 0.03 -0.04 7.69 7.68 1azjA16 CYS 8 H -0.33 0.44 0.41 -0.55 8.50 8.47 1azjA16 CYS 8 HA -0.51 0.22 0.65 -0.75 4.58 4.18 1azjA16 CYS 8 HB2 -0.11 -0.07 0.22 -0.04 2.97 2.97 1azjA16 CYS 8 HB3 -0.11 0.14 0.09 -0.04 2.97 3.05 1azjA16 GLY 9 H -0.53 0.05 0.07 -0.55 8.43 7.47 1azjA16 GLY 9 HA2 -0.20 0.17 0.47 -0.51 4.01 3.94 1azjA16 GLY 9 HA3 -0.19 -0.02 0.30 -0.51 4.01 3.59 1azjA16 GLY 10 H 0.00 0.20 -0.04 -0.55 8.43 8.05 1azjA16 GLY 10 HA2 0.07 0.05 0.35 -0.51 4.01 3.96 1azjA16 GLY 10 HA3 0.06 0.21 0.61 -0.51 4.01 4.38 1azjA16 ILE 11 H 0.11 0.11 0.05 -0.55 8.25 7.97 1azjA16 ILE 11 HA 0.19 0.09 0.22 -0.75 4.18 3.92 1azjA16 ILE 11 HB 0.06 -0.02 0.16 -0.04 1.89 2.05 1azjA16 ILE 11 HG12 0.14 0.06 0.02 -0.04 1.49 1.67 1azjA16 ILE 11 HG13 0.11 -0.11 0.10 -0.04 1.21 1.28 1azjA16 ILE 11 HG23 0.02 0.01 -0.05 -0.04 0.93 0.88 1azjA16 ILE 11 HD13 0.05 0.00 0.04 -0.04 0.88 0.94 1azjA16 GLY 12 H -0.01 0.50 0.16 -0.55 8.43 8.54 1azjA16 GLY 12 HA2 0.00 -0.05 0.49 -0.51 4.01 3.94 1azjA16 GLY 12 HA3 0.05 0.06 0.12 -0.51 4.01 3.73 1azjA16 TYR 13 H 0.20 0.72 0.18 -0.55 8.29 8.84 1azjA16 TYR 13 HA -0.00 0.08 0.69 -0.75 4.56 4.57 1azjA16 TYR 13 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 1azjA16 TYR 13 HB3 -0.00 0.14 0.08 -0.04 2.98 3.16 1azjA16 TYR 13 HD2 -0.01 -0.01 -0.49 -0.04 7.15 6.60 1azjA16 TYR 13 HE2 -0.02 0.01 -0.37 -0.04 6.85 6.43 1azjA16 SER 14 H -0.40 0.30 0.13 -0.55 8.46 7.94 1azjA16 SER 14 HA -1.11 0.08 0.22 -0.75 4.49 2.92 1azjA16 SER 14 HB2 -0.24 -0.07 0.11 -0.04 3.95 3.71 1azjA16 SER 14 HB3 -0.28 0.12 -0.07 -0.04 3.93 3.67 1azjA16 GLY 15 H -0.22 0.08 0.08 -0.55 8.43 7.83 1azjA16 GLY 15 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.74 1azjA16 GLY 15 HA3 0.01 0.21 0.74 -0.51 4.01 4.47 1azjA16 PRO 16 HA 0.04 -0.07 0.28 -0.51 4.44 4.18 1azjA16 PRO 16 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 1azjA16 PRO 16 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1azjA16 PRO 16 HG2 0.02 0.08 0.06 -0.04 2.03 2.14 1azjA16 PRO 16 HG3 0.02 0.01 0.08 -0.04 2.03 2.09 1azjA16 PRO 16 HD2 0.04 0.17 0.17 -0.04 3.68 4.02 1azjA16 PRO 16 HD3 0.02 0.08 0.20 -0.04 3.65 3.90 1azjA16 THR 17 H 0.05 0.07 0.20 -0.55 8.28 8.05 1azjA16 THR 17 HA 0.01 0.15 0.53 -0.75 4.39 4.33 1azjA16 THR 17 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1azjA16 THR 17 HG23 0.09 0.06 0.09 -0.04 1.22 1.42 1azjA16 VAL 18 H 0.01 0.02 -0.00 -0.55 8.24 7.71 1azjA16 VAL 18 HA -0.02 0.01 0.21 -0.75 4.13 3.58 1azjA16 VAL 18 HB -0.00 0.01 0.16 -0.04 2.12 2.25 1azjA16 VAL 18 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.90 1azjA16 VAL 18 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1azjA16 CYS 19 H -0.04 0.10 0.24 -0.55 8.50 8.26 1azjA16 CYS 19 HA -0.03 0.21 0.54 -0.75 4.58 4.55 1azjA16 CYS 19 HB2 -0.07 -0.07 0.05 -0.04 2.97 2.84 1azjA16 CYS 19 HB3 -0.08 -0.07 -0.01 -0.04 2.97 2.77 1azjA16 ALA 20 H -0.05 0.16 0.06 -0.55 8.40 8.03 1azjA16 ALA 20 HA -0.02 0.11 0.50 -0.75 4.34 4.18 1azjA16 ALA 20 HB3 -0.02 0.00 0.03 -0.04 1.41 1.37 1azjA16 SER 21 H -0.02 0.16 0.08 -0.55 8.46 8.14 1azjA16 SER 21 HA -0.03 0.15 0.49 -0.75 4.49 4.34 1azjA16 SER 21 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1azjA16 SER 21 HB3 -0.02 0.03 0.11 -0.04 3.93 4.01 1azjA16 GLY 22 H -0.06 0.59 0.10 -0.55 8.43 8.52 1azjA16 GLY 22 HA2 -0.03 0.06 0.42 -0.51 4.01 3.95 1azjA16 GLY 22 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.72 1azjA16 THR 23 H -0.13 0.10 0.03 -0.55 8.28 7.74 1azjA16 THR 23 HA -0.19 0.09 0.65 -0.75 4.39 4.19 1azjA16 THR 23 HB -0.34 -0.13 -0.14 -0.04 4.32 3.67 1azjA16 THR 23 HG23 -0.84 -0.00 -0.02 -0.04 1.22 0.31 1azjA16 THR 24 H -0.14 0.71 0.15 -0.55 8.28 8.45 1azjA16 THR 24 HA -0.08 0.08 0.43 -0.75 4.39 4.07 1azjA16 THR 24 HB -0.05 0.01 -0.05 -0.04 4.32 4.19 1azjA16 THR 24 HG23 -0.04 -0.02 -0.20 -0.04 1.22 0.93 1azjA16 CYS 25 H -0.07 0.17 0.01 -0.55 8.50 8.07 1azjA16 CYS 25 HA -0.12 -0.04 0.07 -0.75 4.58 3.73 1azjA16 CYS 25 HB2 -0.08 0.03 0.07 -0.04 2.97 2.95 1azjA16 CYS 25 HB3 -0.06 0.01 0.13 -0.04 2.97 3.01 1azjA16 GLN 26 H -0.08 0.65 0.40 -0.55 8.47 8.89 1azjA16 GLN 26 HA -0.00 0.03 0.12 -0.75 4.36 3.75 1azjA16 GLN 26 HB2 0.04 0.17 0.28 -0.04 2.15 2.59 1azjA16 GLN 26 HB3 0.19 -0.07 -0.09 -0.04 2.02 2.00 1azjA16 GLN 26 HG2 0.06 0.02 0.05 -0.04 2.40 2.49 1azjA16 GLN 26 HG3 0.02 -0.05 0.12 -0.04 2.39 2.43 1azjA16 GLN 26 HE21 -0.05 0.34 0.25 -0.04 6.97 7.47 1azjA16 GLN 26 HE22 -0.06 0.24 0.19 -0.04 7.69 8.02 1azjA16 VAL 27 H 0.03 0.15 0.17 -0.55 8.24 8.04 1azjA16 VAL 27 HA 0.06 0.18 0.91 -0.75 4.13 4.53 1azjA16 VAL 27 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1azjA16 VAL 27 HG13 0.01 -0.00 0.05 -0.04 0.97 0.99 1azjA16 VAL 27 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1azjA16 LEU 28 H 0.09 0.19 0.12 -0.55 8.37 8.23 1azjA16 LEU 28 HA -0.02 0.11 0.57 -0.75 4.35 4.25 1azjA16 LEU 28 HB2 -0.05 0.06 -0.26 -0.04 1.64 1.35 1azjA16 LEU 28 HB3 -0.12 -0.03 0.01 -0.04 1.64 1.45 1azjA16 LEU 28 HG -0.46 -0.03 -0.04 -0.04 1.64 1.07 1azjA16 LEU 28 HD13 -0.22 -0.01 -0.17 -0.04 0.93 0.49 1azjA16 LEU 28 HD23 -0.10 0.01 0.07 -0.04 0.89 0.83 1azjA16 ASN 29 H 0.09 0.33 0.27 -0.55 8.53 8.67 1azjA16 ASN 29 HA 0.02 0.16 0.32 -0.75 4.76 4.50 1azjA16 ASN 29 HB2 0.01 0.04 0.20 -0.04 2.88 3.09 1azjA16 ASN 29 HB3 -0.02 0.14 -0.08 -0.04 2.79 2.79 1azjA16 ASN 29 HD21 -0.06 0.04 -0.15 -0.04 7.03 6.81 1azjA16 ASN 29 HD22 0.02 0.03 -0.13 -0.04 7.74 7.63 1azjA16 PRO 30 HA 0.04 0.09 0.39 -0.51 4.44 4.45 1azjA16 PRO 30 HB2 0.03 0.02 0.10 -0.04 2.28 2.39 1azjA16 PRO 30 HB3 0.03 0.06 0.11 -0.04 2.02 2.19 1azjA16 PRO 30 HG2 0.02 0.08 0.10 -0.04 2.03 2.19 1azjA16 PRO 30 HG3 0.02 0.06 0.11 -0.04 2.03 2.19 1azjA16 PRO 30 HD2 0.02 0.12 0.22 -0.04 3.68 4.00 1azjA16 PRO 30 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1azjA16 ALA 31 H 0.05 0.10 -0.29 -0.55 8.40 7.72 1azjA16 ALA 31 HA 0.06 0.05 0.42 -0.75 4.34 4.13 1azjA16 ALA 31 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1azjA16 TYR 32 H 0.13 0.61 -0.38 -0.55 8.29 8.10 1azjA16 TYR 32 HA -0.04 0.11 0.62 -0.75 4.56 4.49 1azjA16 TYR 32 HB2 -0.01 0.06 -0.29 -0.04 3.06 2.77 1azjA16 TYR 32 HB3 -0.01 -0.10 0.05 -0.04 2.98 2.87 1azjA16 TYR 32 HD2 -0.01 0.04 -0.23 -0.04 7.15 6.91 1azjA16 TYR 32 HE2 -0.00 0.05 -0.11 -0.04 6.85 6.74 1azjA16 SER 33 H -0.31 0.12 -0.13 -0.55 8.46 7.60 1azjA16 SER 33 HA -0.13 0.34 0.29 -0.75 4.49 4.23 1azjA16 SER 33 HB2 -0.06 0.03 0.04 -0.04 3.95 3.92 1azjA16 SER 33 HB3 -0.17 -0.05 -0.12 -0.04 3.93 3.55 1azjA16 GLN 34 H -0.59 0.27 0.01 -0.55 8.47 7.61 1azjA16 GLN 34 HA -0.33 -0.02 0.93 -0.75 4.36 4.18 1azjA16 GLN 34 HB2 -0.88 0.03 -0.05 -0.04 2.15 1.21 1azjA16 GLN 34 HB3 -0.43 0.06 -0.02 -0.04 2.02 1.59 1azjA16 GLN 34 HG2 -0.14 0.02 -0.17 -0.04 2.40 2.07 1azjA16 GLN 34 HG3 -0.13 -0.06 0.03 -0.04 2.39 2.19 1azjA16 GLN 34 HE21 0.05 0.03 -0.29 -0.04 6.97 6.72 1azjA16 GLN 34 HE22 0.23 0.06 -0.13 -0.04 7.69 7.81 1azjA16 CYS 35 H -0.16 0.05 0.16 -0.55 8.50 8.01 1azjA16 CYS 35 HA -0.16 0.23 0.30 -0.75 4.58 4.20 1azjA16 CYS 35 HB2 -0.11 -0.02 0.28 -0.04 2.97 3.07 1azjA16 CYS 35 HB3 -0.18 0.01 -0.03 -0.04 2.97 2.73 1azjA16 LEU 36 H -0.15 0.59 0.26 -0.55 8.37 8.53 1azjA16 LEU 36 HA -0.23 0.18 0.56 -0.75 4.35 4.11 1azjA16 LEU 36 HB2 -0.05 0.06 0.14 -0.04 1.64 1.74 1azjA16 LEU 36 HB3 -0.05 0.05 0.10 -0.04 1.64 1.71 1azjA16 LEU 36 HG -0.02 0.00 -0.07 -0.04 1.64 1.52 1azjA16 LEU 36 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 1azjA16 LEU 36 HD23 -0.57 -0.03 -0.25 -0.04 0.89 0.00