============================================================================= 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 8.539-126.335 6.887 -99.200 -91.000 TYR 5 0.840 3.663-126.485 9.050 -99.200 -91.000 TYR 13 0.840 -3.026-117.705 -0.535 -99.200 -91.000 TYR 32 0.840 -2.939-127.922 2.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA12 THR 1 HA -0.00 0.04 0.15 -0.75 4.39 3.82 1azjA12 THR 1 HB -0.01 -0.00 -0.50 -0.04 4.32 3.76 1azjA12 THR 1 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1azjA12 GLN 2 H -0.01 0.57 0.11 -0.55 8.47 8.60 1azjA12 GLN 2 HA 0.01 0.09 0.71 -0.75 4.36 4.41 1azjA12 GLN 2 HB2 0.01 0.02 -0.10 -0.04 2.15 2.05 1azjA12 GLN 2 HB3 -0.01 -0.10 -0.15 -0.04 2.02 1.72 1azjA12 GLN 2 HG2 -0.01 0.10 -0.14 -0.04 2.40 2.31 1azjA12 GLN 2 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 1azjA12 GLN 2 HE21 0.06 -0.05 -0.02 -0.04 6.97 6.92 1azjA12 GLN 2 HE22 0.11 0.09 -0.12 -0.04 7.69 7.73 1azjA12 SER 3 H 0.02 0.13 0.08 -0.55 8.46 8.15 1azjA12 SER 3 HA 0.02 0.03 0.39 -0.75 4.49 4.17 1azjA12 SER 3 HB2 0.06 0.05 0.00 -0.04 3.95 4.02 1azjA12 SER 3 HB3 0.07 -0.02 0.11 -0.04 3.93 4.05 1azjA12 HIS 4 H 0.11 0.07 0.13 -0.55 8.41 8.18 1azjA12 HIS 4 HA -0.02 0.12 0.53 -0.75 4.63 4.50 1azjA12 HIS 4 HB2 0.05 -0.02 0.17 -0.04 3.26 3.43 1azjA12 HIS 4 HB3 0.15 0.02 0.07 -0.04 3.20 3.41 1azjA12 HIS 4 HD2 -0.31 0.10 0.25 -0.04 6.97 6.97 1azjA12 HIS 4 HE1 0.03 0.03 -0.00 -0.04 7.75 7.76 1azjA12 TYR 5 H 0.05 0.67 0.36 -0.55 8.29 8.82 1azjA12 TYR 5 HA 0.05 -0.03 0.24 -0.75 4.56 4.07 1azjA12 TYR 5 HB2 0.03 0.16 0.02 -0.04 3.06 3.23 1azjA12 TYR 5 HB3 0.02 -0.03 0.16 -0.04 2.98 3.10 1azjA12 TYR 5 HD2 -0.05 -0.02 -0.14 -0.04 7.15 6.90 1azjA12 TYR 5 HE2 -0.20 -0.00 -0.02 -0.04 6.85 6.58 1azjA12 GLY 6 H -0.02 0.18 0.08 -0.55 8.43 8.12 1azjA12 GLY 6 HA2 -0.00 0.15 0.71 -0.51 4.01 4.35 1azjA12 GLY 6 HA3 -0.02 0.09 0.25 -0.51 4.01 3.83 1azjA12 GLN 7 H -0.14 0.23 0.01 -0.55 8.47 8.03 1azjA12 GLN 7 HA -0.39 0.02 0.43 -0.75 4.36 3.67 1azjA12 GLN 7 HB2 -0.22 0.00 0.05 -0.04 2.15 1.94 1azjA12 GLN 7 HB3 -0.41 0.02 0.14 -0.04 2.02 1.74 1azjA12 GLN 7 HG2 -0.45 -0.04 -0.03 -0.04 2.40 1.84 1azjA12 GLN 7 HG3 -0.54 -0.03 -0.12 -0.04 2.39 1.66 1azjA12 GLN 7 HE21 -0.11 -0.09 0.10 -0.04 6.97 6.83 1azjA12 GLN 7 HE22 0.02 0.03 0.08 -0.04 7.69 7.78 1azjA12 CYS 8 H -0.25 0.46 0.01 -0.55 8.50 8.17 1azjA12 CYS 8 HA -0.12 0.10 0.23 -0.75 4.58 4.04 1azjA12 CYS 8 HB2 -0.13 -0.04 -0.02 -0.04 2.97 2.74 1azjA12 CYS 8 HB3 -0.17 -0.04 -0.29 -0.04 2.97 2.42 1azjA12 GLY 9 H -0.27 0.55 -0.30 -0.55 8.43 7.87 1azjA12 GLY 9 HA2 0.04 0.10 0.57 -0.51 4.01 4.21 1azjA12 GLY 9 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.75 1azjA12 GLY 10 H -0.21 0.27 -0.12 -0.55 8.43 7.82 1azjA12 GLY 10 HA2 -0.01 0.19 0.50 -0.51 4.01 4.19 1azjA12 GLY 10 HA3 -0.04 0.08 0.34 -0.51 4.01 3.88 1azjA12 ILE 11 H 0.05 0.28 -0.23 -0.55 8.25 7.81 1azjA12 ILE 11 HA 0.13 0.08 0.14 -0.75 4.18 3.77 1azjA12 ILE 11 HB 0.04 -0.00 0.13 -0.04 1.89 2.02 1azjA12 ILE 11 HG12 0.08 0.02 0.02 -0.04 1.49 1.57 1azjA12 ILE 11 HG13 0.05 0.02 -0.02 -0.04 1.21 1.22 1azjA12 ILE 11 HG23 0.03 0.00 -0.07 -0.04 0.93 0.86 1azjA12 ILE 11 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 1azjA12 GLY 12 H 0.07 0.53 0.08 -0.55 8.43 8.56 1azjA12 GLY 12 HA2 0.03 -0.05 0.49 -0.51 4.01 3.96 1azjA12 GLY 12 HA3 0.05 0.09 0.27 -0.51 4.01 3.92 1azjA12 TYR 13 H 0.17 0.71 0.14 -0.55 8.29 8.76 1azjA12 TYR 13 HA -0.00 0.06 0.66 -0.75 4.56 4.53 1azjA12 TYR 13 HB2 -0.00 0.00 0.13 -0.04 3.06 3.14 1azjA12 TYR 13 HB3 -0.01 0.07 0.02 -0.04 2.98 3.01 1azjA12 TYR 13 HD2 -0.01 -0.10 -0.23 -0.04 7.15 6.77 1azjA12 TYR 13 HE2 -0.02 0.04 -0.23 -0.04 6.85 6.60 1azjA12 SER 14 H -0.72 0.27 0.13 -0.55 8.46 7.60 1azjA12 SER 14 HA -0.59 0.09 0.24 -0.75 4.49 3.47 1azjA12 SER 14 HB2 -0.18 -0.02 0.11 -0.04 3.95 3.82 1azjA12 SER 14 HB3 -0.17 0.09 -0.06 -0.04 3.93 3.76 1azjA12 GLY 15 H -0.28 0.24 0.12 -0.55 8.43 7.97 1azjA12 GLY 15 HA2 -0.11 0.01 0.29 -0.51 4.01 3.69 1azjA12 GLY 15 HA3 -0.14 0.14 0.50 -0.51 4.01 4.00 1azjA12 PRO 16 HA 0.03 0.02 0.40 -0.51 4.44 4.39 1azjA12 PRO 16 HB2 0.05 -0.00 0.06 -0.04 2.28 2.35 1azjA12 PRO 16 HB3 0.03 0.07 0.03 -0.04 2.02 2.10 1azjA12 PRO 16 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1azjA12 PRO 16 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 1azjA12 PRO 16 HD2 0.10 0.12 0.14 -0.04 3.68 3.99 1azjA12 PRO 16 HD3 0.01 0.11 0.19 -0.04 3.65 3.93 1azjA12 THR 17 H 0.04 0.15 0.21 -0.55 8.28 8.14 1azjA12 THR 17 HA 0.06 0.23 0.48 -0.75 4.39 4.41 1azjA12 THR 17 HB 0.04 -0.02 0.15 -0.04 4.32 4.45 1azjA12 THR 17 HG23 0.11 0.05 0.06 -0.04 1.22 1.40 1azjA12 VAL 18 H 0.01 0.14 -0.36 -0.55 8.24 7.48 1azjA12 VAL 18 HA -0.01 0.13 0.87 -0.75 4.13 4.36 1azjA12 VAL 18 HB -0.00 -0.00 0.11 -0.04 2.12 2.18 1azjA12 VAL 18 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.91 1azjA12 VAL 18 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 1azjA12 CYS 19 H -0.03 0.10 0.02 -0.55 8.50 8.04 1azjA12 CYS 19 HA -0.04 0.12 0.39 -0.75 4.58 4.30 1azjA12 CYS 19 HB2 -0.06 -0.00 -0.08 -0.04 2.97 2.78 1azjA12 CYS 19 HB3 -0.08 0.05 -0.08 -0.04 2.97 2.81 1azjA12 ALA 20 H -0.05 0.44 0.17 -0.55 8.40 8.42 1azjA12 ALA 20 HA -0.03 0.06 0.56 -0.75 4.34 4.18 1azjA12 ALA 20 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.34 1azjA12 SER 21 H -0.03 0.06 0.09 -0.55 8.46 8.03 1azjA12 SER 21 HA -0.04 0.27 0.60 -0.75 4.49 4.56 1azjA12 SER 21 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1azjA12 SER 21 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.90 1azjA12 GLY 22 H -0.03 0.14 0.06 -0.55 8.43 8.05 1azjA12 GLY 22 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.85 1azjA12 GLY 22 HA3 -0.04 0.04 0.61 -0.51 4.01 4.11 1azjA12 THR 23 H -0.13 0.50 -0.44 -0.55 8.28 7.66 1azjA12 THR 23 HA -0.17 0.06 0.41 -0.75 4.39 3.94 1azjA12 THR 23 HB -0.28 -0.07 -0.10 -0.04 4.32 3.83 1azjA12 THR 23 HG23 -0.74 -0.03 -0.02 -0.04 1.22 0.40 1azjA12 THR 24 H -0.12 0.71 0.16 -0.55 8.28 8.48 1azjA12 THR 24 HA -0.06 0.13 0.47 -0.75 4.39 4.17 1azjA12 THR 24 HB -0.05 0.00 -0.11 -0.04 4.32 4.12 1azjA12 THR 24 HG23 -0.03 -0.03 -0.19 -0.04 1.22 0.92 1azjA12 CYS 25 H -0.05 0.20 0.03 -0.55 8.50 8.13 1azjA12 CYS 25 HA -0.09 0.00 0.25 -0.75 4.58 3.99 1azjA12 CYS 25 HB2 -0.05 0.01 0.09 -0.04 2.97 2.98 1azjA12 CYS 25 HB3 -0.04 0.02 0.17 -0.04 2.97 3.08 1azjA12 GLN 26 H -0.08 0.79 0.28 -0.55 8.47 8.91 1azjA12 GLN 26 HA -0.02 0.05 0.21 -0.75 4.36 3.85 1azjA12 GLN 26 HB2 -0.04 0.09 0.23 -0.04 2.15 2.39 1azjA12 GLN 26 HB3 0.00 -0.06 0.29 -0.04 2.02 2.21 1azjA12 GLN 26 HG2 -0.00 0.01 -0.02 -0.04 2.40 2.35 1azjA12 GLN 26 HG3 0.01 -0.05 0.02 -0.04 2.39 2.34 1azjA12 GLN 26 HE21 0.01 -0.04 -0.15 -0.04 6.97 6.74 1azjA12 GLN 26 HE22 0.03 0.30 -0.55 -0.04 7.69 7.43 1azjA12 VAL 27 H -0.01 0.40 0.38 -0.55 8.24 8.46 1azjA12 VAL 27 HA 0.02 0.06 0.59 -0.75 4.13 4.03 1azjA12 VAL 27 HB -0.00 0.04 0.14 -0.04 2.12 2.26 1azjA12 VAL 27 HG13 0.00 -0.01 0.13 -0.04 0.97 1.05 1azjA12 VAL 27 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1azjA12 LEU 28 H 0.13 0.50 0.54 -0.55 8.37 9.00 1azjA12 LEU 28 HA 0.04 0.11 0.83 -0.75 4.35 4.58 1azjA12 LEU 28 HB2 0.16 0.02 0.11 -0.04 1.64 1.89 1azjA12 LEU 28 HB3 0.16 0.02 0.19 -0.04 1.64 1.96 1azjA12 LEU 28 HG -0.11 -0.04 0.02 -0.04 1.64 1.48 1azjA12 LEU 28 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.75 1azjA12 LEU 28 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1azjA12 ASN 29 H 0.13 0.68 0.30 -0.55 8.53 9.09 1azjA12 ASN 29 HA 0.03 0.19 0.57 -0.75 4.76 4.79 1azjA12 ASN 29 HB2 0.08 -0.04 -0.01 -0.04 2.88 2.88 1azjA12 ASN 29 HB3 0.04 -0.13 0.01 -0.04 2.79 2.67 1azjA12 ASN 29 HD21 -0.03 -0.06 -0.17 -0.04 7.03 6.73 1azjA12 ASN 29 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.63 1azjA12 PRO 30 HA 0.02 0.10 0.47 -0.51 4.44 4.53 1azjA12 PRO 30 HB2 0.03 -0.01 0.08 -0.04 2.28 2.33 1azjA12 PRO 30 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1azjA12 PRO 30 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1azjA12 PRO 30 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1azjA12 PRO 30 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1azjA12 PRO 30 HD3 0.02 0.17 0.08 -0.04 3.65 3.88 1azjA12 ALA 31 H 0.05 0.08 -0.22 -0.55 8.40 7.77 1azjA12 ALA 31 HA 0.05 0.14 0.47 -0.75 4.34 4.24 1azjA12 ALA 31 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1azjA12 TYR 32 H 0.11 0.32 -0.51 -0.55 8.29 7.66 1azjA12 TYR 32 HA -0.05 0.11 0.58 -0.75 4.56 4.45 1azjA12 TYR 32 HB2 -0.02 0.04 -0.21 -0.04 3.06 2.84 1azjA12 TYR 32 HB3 -0.02 -0.09 0.11 -0.04 2.98 2.95 1azjA12 TYR 32 HD2 -0.03 -0.01 -0.02 -0.04 7.15 7.05 1azjA12 TYR 32 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 1azjA12 SER 33 H -0.14 0.32 -0.27 -0.55 8.46 7.81 1azjA12 SER 33 HA -0.08 0.26 0.26 -0.75 4.49 4.18 1azjA12 SER 33 HB2 -0.04 0.06 0.04 -0.04 3.95 3.98 1azjA12 SER 33 HB3 -0.10 -0.05 0.04 -0.04 3.93 3.79 1azjA12 GLN 34 H -0.21 0.47 -0.07 -0.55 8.47 8.11 1azjA12 GLN 34 HA -0.33 0.07 0.88 -0.75 4.36 4.22 1azjA12 GLN 34 HB2 -1.07 0.02 -0.35 -0.04 2.15 0.71 1azjA12 GLN 34 HB3 -0.50 0.05 -0.09 -0.04 2.02 1.44 1azjA12 GLN 34 HG2 -0.22 -0.01 -0.41 -0.04 2.40 1.72 1azjA12 GLN 34 HG3 -0.25 0.04 -0.43 -0.04 2.39 1.72 1azjA12 GLN 34 HE21 -0.01 -0.03 -0.17 -0.04 6.97 6.72 1azjA12 GLN 34 HE22 0.18 0.05 -0.14 -0.04 7.69 7.74 1azjA12 CYS 35 H -0.18 0.67 0.29 -0.55 8.50 8.73 1azjA12 CYS 35 HA -0.13 0.23 0.43 -0.75 4.58 4.36 1azjA12 CYS 35 HB2 -0.08 -0.15 0.31 -0.04 2.97 3.01 1azjA12 CYS 35 HB3 -0.11 0.03 0.02 -0.04 2.97 2.87 1azjA12 LEU 36 H -0.12 0.58 0.40 -0.55 8.37 8.69 1azjA12 LEU 36 HA -0.04 0.13 0.63 -0.75 4.35 4.31 1azjA12 LEU 36 HB2 -0.04 0.06 0.13 -0.04 1.64 1.75 1azjA12 LEU 36 HB3 -0.02 0.03 0.10 -0.04 1.64 1.70 1azjA12 LEU 36 HG -0.14 -0.02 -0.22 -0.04 1.64 1.21 1azjA12 LEU 36 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1azjA12 LEU 36 HD23 -0.80 0.01 -0.03 -0.04 0.89 0.03