============================================================================= 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 8.875-126.717 6.907 -99.200 -91.000 TYR 5 0.840 4.413-127.450 8.995 -99.200 -91.000 TYR 13 0.840 -3.065-118.194 -0.536 -99.200 -91.000 TYR 32 0.840 -3.184-128.097 3.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA1 THR 1 HA 0.01 0.05 0.17 -0.75 4.39 3.87 1azjA1 THR 1 HB 0.01 0.03 -0.43 -0.04 4.32 3.88 1azjA1 THR 1 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.12 1azjA1 GLN 2 H 0.02 0.63 0.11 -0.55 8.47 8.68 1azjA1 GLN 2 HA 0.03 0.04 0.69 -0.75 4.36 4.37 1azjA1 GLN 2 HB2 0.04 0.20 0.09 -0.04 2.15 2.43 1azjA1 GLN 2 HB3 0.03 -0.12 -0.16 -0.04 2.02 1.73 1azjA1 GLN 2 HG2 0.04 0.13 -0.36 -0.04 2.40 2.17 1azjA1 GLN 2 HG3 0.04 0.11 -0.21 -0.04 2.39 2.29 1azjA1 GLN 2 HE21 0.09 0.37 -0.05 -0.04 6.97 7.35 1azjA1 GLN 2 HE22 0.06 -0.08 0.05 -0.04 7.69 7.68 1azjA1 SER 3 H 0.04 0.11 0.16 -0.55 8.46 8.22 1azjA1 SER 3 HA 0.05 0.06 0.54 -0.75 4.49 4.39 1azjA1 SER 3 HB2 0.07 -0.01 0.11 -0.04 3.95 4.07 1azjA1 SER 3 HB3 0.09 0.00 0.11 -0.04 3.93 4.09 1azjA1 HIS 4 H 0.15 0.09 0.17 -0.55 8.41 8.28 1azjA1 HIS 4 HA -0.01 0.14 0.49 -0.75 4.63 4.49 1azjA1 HIS 4 HB2 0.04 0.00 0.19 -0.04 3.26 3.46 1azjA1 HIS 4 HB3 0.13 -0.01 0.12 -0.04 3.20 3.39 1azjA1 HIS 4 HD2 -0.38 0.09 0.20 -0.04 6.97 6.83 1azjA1 HIS 4 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 1azjA1 TYR 5 H 0.13 0.63 0.27 -0.55 8.29 8.77 1azjA1 TYR 5 HA 0.07 -0.04 0.29 -0.75 4.56 4.14 1azjA1 TYR 5 HB2 -0.01 0.17 0.00 -0.04 3.06 3.18 1azjA1 TYR 5 HB3 0.00 -0.04 0.07 -0.04 2.98 2.97 1azjA1 TYR 5 HD2 -0.15 -0.01 -0.14 -0.04 7.15 6.81 1azjA1 TYR 5 HE2 -0.24 -0.01 -0.02 -0.04 6.85 6.54 1azjA1 GLY 6 H 0.13 0.50 -0.65 -0.55 8.43 7.86 1azjA1 GLY 6 HA2 0.04 -0.03 0.53 -0.51 4.01 4.04 1azjA1 GLY 6 HA3 0.05 0.05 0.28 -0.51 4.01 3.88 1azjA1 GLN 7 H -0.02 0.09 0.17 -0.55 8.47 8.16 1azjA1 GLN 7 HA -0.22 -0.04 0.58 -0.75 4.36 3.92 1azjA1 GLN 7 HB2 -0.22 -0.02 0.12 -0.04 2.15 1.99 1azjA1 GLN 7 HB3 -0.16 -0.00 0.11 -0.04 2.02 1.93 1azjA1 GLN 7 HG2 -0.98 0.04 -0.04 -0.04 2.40 1.38 1azjA1 GLN 7 HG3 -0.49 -0.05 0.04 -0.04 2.39 1.84 1azjA1 GLN 7 HE21 -0.48 0.39 0.23 -0.04 6.97 7.07 1azjA1 GLN 7 HE22 -0.22 -0.11 0.05 -0.04 7.69 7.37 1azjA1 CYS 8 H -0.23 0.44 0.42 -0.55 8.50 8.59 1azjA1 CYS 8 HA 0.08 0.17 0.53 -0.75 4.58 4.60 1azjA1 CYS 8 HB2 -0.03 -0.03 -0.23 -0.04 2.97 2.64 1azjA1 CYS 8 HB3 -0.06 -0.03 -0.27 -0.04 2.97 2.56 1azjA1 GLY 9 H -0.37 0.53 0.26 -0.55 8.43 8.30 1azjA1 GLY 9 HA2 0.15 0.18 0.61 -0.51 4.01 4.44 1azjA1 GLY 9 HA3 -0.02 0.02 0.18 -0.51 4.01 3.68 1azjA1 GLY 10 H 0.03 0.19 0.10 -0.55 8.43 8.20 1azjA1 GLY 10 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 1azjA1 GLY 10 HA3 -0.03 0.19 0.58 -0.51 4.01 4.24 1azjA1 ILE 11 H 0.01 0.38 0.23 -0.55 8.25 8.32 1azjA1 ILE 11 HA 0.04 0.05 0.40 -0.75 4.18 3.91 1azjA1 ILE 11 HB 0.06 0.02 0.15 -0.04 1.89 2.08 1azjA1 ILE 11 HG12 0.01 0.09 0.24 -0.04 1.49 1.78 1azjA1 ILE 11 HG13 0.07 0.02 0.10 -0.04 1.21 1.36 1azjA1 ILE 11 HG23 0.03 -0.02 0.03 -0.04 0.93 0.94 1azjA1 ILE 11 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 1azjA1 GLY 12 H 0.05 0.55 0.48 -0.55 8.43 8.96 1azjA1 GLY 12 HA2 0.05 0.04 0.33 -0.51 4.01 3.91 1azjA1 GLY 12 HA3 0.04 -0.02 0.39 -0.51 4.01 3.91 1azjA1 TYR 13 H 0.17 -0.01 -0.58 -0.55 8.29 7.32 1azjA1 TYR 13 HA -0.01 0.07 -0.10 -0.75 4.56 3.77 1azjA1 TYR 13 HB2 -0.01 -0.02 -0.42 -0.04 3.06 2.56 1azjA1 TYR 13 HB3 -0.01 -0.18 -0.25 -0.04 2.98 2.50 1azjA1 TYR 13 HD2 -0.02 -0.01 -0.26 -0.04 7.15 6.82 1azjA1 TYR 13 HE2 -0.02 -0.03 -0.30 -0.04 6.85 6.46 1azjA1 SER 14 H -0.43 0.05 0.07 -0.55 8.46 7.60 1azjA1 SER 14 HA -0.20 0.18 0.67 -0.75 4.49 4.38 1azjA1 SER 14 HB2 -0.14 -0.07 0.18 -0.04 3.95 3.88 1azjA1 SER 14 HB3 -0.13 0.07 0.09 -0.04 3.93 3.92 1azjA1 GLY 15 H -0.18 0.05 0.13 -0.55 8.43 7.89 1azjA1 GLY 15 HA2 -0.11 -0.02 0.30 -0.51 4.01 3.68 1azjA1 GLY 15 HA3 -0.21 0.11 0.40 -0.51 4.01 3.81 1azjA1 PRO 16 HA 0.01 0.08 0.36 -0.51 4.44 4.38 1azjA1 PRO 16 HB2 0.06 0.02 0.20 -0.04 2.28 2.51 1azjA1 PRO 16 HB3 0.03 0.07 0.05 -0.04 2.02 2.12 1azjA1 PRO 16 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1azjA1 PRO 16 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 1azjA1 PRO 16 HD2 0.05 0.18 0.17 -0.04 3.68 4.04 1azjA1 PRO 16 HD3 -0.03 0.02 0.19 -0.04 3.65 3.80 1azjA1 THR 17 H 0.02 0.57 0.02 -0.55 8.28 8.35 1azjA1 THR 17 HA 0.16 0.20 0.19 -0.75 4.39 4.19 1azjA1 THR 17 HB 0.10 0.00 0.22 -0.04 4.32 4.60 1azjA1 THR 17 HG23 0.07 0.07 -0.19 -0.04 1.22 1.12 1azjA1 VAL 18 H 0.04 0.56 -0.34 -0.55 8.24 7.95 1azjA1 VAL 18 HA 0.02 0.08 0.80 -0.75 4.13 4.26 1azjA1 VAL 18 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1azjA1 VAL 18 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 1azjA1 VAL 18 HG23 0.01 0.01 -0.28 -0.04 0.95 0.66 1azjA1 CYS 19 H 0.00 0.09 0.03 -0.55 8.50 8.07 1azjA1 CYS 19 HA 0.00 0.07 0.34 -0.75 4.58 4.25 1azjA1 CYS 19 HB2 -0.02 -0.03 -0.07 -0.04 2.97 2.81 1azjA1 CYS 19 HB3 -0.03 0.10 -0.11 -0.04 2.97 2.89 1azjA1 ALA 20 H -0.00 0.41 0.20 -0.55 8.40 8.46 1azjA1 ALA 20 HA -0.01 0.06 0.68 -0.75 4.34 4.31 1azjA1 ALA 20 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 1azjA1 SER 21 H -0.01 0.07 0.12 -0.55 8.46 8.09 1azjA1 SER 21 HA -0.03 0.17 0.35 -0.75 4.49 4.23 1azjA1 SER 21 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 1azjA1 SER 21 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 1azjA1 GLY 22 H -0.03 0.12 0.06 -0.55 8.43 8.03 1azjA1 GLY 22 HA2 -0.04 -0.00 0.38 -0.51 4.01 3.83 1azjA1 GLY 22 HA3 -0.05 0.07 0.58 -0.51 4.01 4.10 1azjA1 THR 23 H -0.11 0.56 -0.47 -0.55 8.28 7.71 1azjA1 THR 23 HA -0.16 -0.03 0.50 -0.75 4.39 3.94 1azjA1 THR 23 HB -0.20 -0.12 -0.32 -0.04 4.32 3.65 1azjA1 THR 23 HG23 -0.64 -0.01 -0.02 -0.04 1.22 0.51 1azjA1 THR 24 H -0.09 -0.10 0.11 -0.55 8.28 7.64 1azjA1 THR 24 HA -0.04 0.16 0.62 -0.75 4.39 4.38 1azjA1 THR 24 HB -0.04 0.14 0.05 -0.04 4.32 4.42 1azjA1 THR 24 HG23 -0.02 -0.01 -0.29 -0.04 1.22 0.86 1azjA1 CYS 25 H -0.02 0.19 0.04 -0.55 8.50 8.16 1azjA1 CYS 25 HA -0.03 0.08 0.46 -0.75 4.58 4.34 1azjA1 CYS 25 HB2 -0.01 -0.05 0.07 -0.04 2.97 2.93 1azjA1 CYS 25 HB3 -0.01 0.01 0.17 -0.04 2.97 3.09 1azjA1 GLN 26 H -0.02 0.69 0.24 -0.55 8.47 8.84 1azjA1 GLN 26 HA -0.00 0.06 0.20 -0.75 4.36 3.86 1azjA1 GLN 26 HB2 0.04 -0.04 0.23 -0.04 2.15 2.35 1azjA1 GLN 26 HB3 0.05 -0.14 0.14 -0.04 2.02 2.03 1azjA1 GLN 26 HG2 -0.02 0.14 0.10 -0.04 2.40 2.58 1azjA1 GLN 26 HG3 0.01 -0.07 0.08 -0.04 2.39 2.38 1azjA1 GLN 26 HE21 -0.03 0.55 0.04 -0.04 6.97 7.50 1azjA1 GLN 26 HE22 -0.02 -0.07 0.01 -0.04 7.69 7.57 1azjA1 VAL 27 H 0.02 0.11 0.08 -0.55 8.24 7.90 1azjA1 VAL 27 HA 0.03 0.22 0.49 -0.75 4.13 4.12 1azjA1 VAL 27 HB 0.01 0.13 -0.13 -0.04 2.12 2.08 1azjA1 VAL 27 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 1azjA1 VAL 27 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 1azjA1 LEU 28 H 0.09 0.23 0.09 -0.55 8.37 8.22 1azjA1 LEU 28 HA -0.03 0.03 0.35 -0.75 4.35 3.94 1azjA1 LEU 28 HB2 -0.01 -0.05 0.15 -0.04 1.64 1.69 1azjA1 LEU 28 HB3 -0.15 0.02 0.14 -0.04 1.64 1.61 1azjA1 LEU 28 HG -0.45 -0.01 0.01 -0.04 1.64 1.15 1azjA1 LEU 28 HD13 -0.23 -0.00 -0.08 -0.04 0.93 0.57 1azjA1 LEU 28 HD23 -0.09 0.00 0.05 -0.04 0.89 0.81 1azjA1 ASN 29 H 0.06 0.35 -0.03 -0.55 8.53 8.36 1azjA1 ASN 29 HA 0.00 0.22 0.22 -0.75 4.76 4.45 1azjA1 ASN 29 HB2 0.00 0.02 0.15 -0.04 2.88 3.02 1azjA1 ASN 29 HB3 -0.03 0.15 0.07 -0.04 2.79 2.94 1azjA1 ASN 29 HD21 -0.11 0.09 -0.10 -0.04 7.03 6.87 1azjA1 ASN 29 HD22 0.08 -0.00 -0.04 -0.04 7.74 7.73 1azjA1 PRO 30 HA 0.02 0.11 0.25 -0.51 4.44 4.31 1azjA1 PRO 30 HB2 0.02 -0.02 0.03 -0.04 2.28 2.27 1azjA1 PRO 30 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 1azjA1 PRO 30 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1azjA1 PRO 30 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1azjA1 PRO 30 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 1azjA1 PRO 30 HD3 0.01 0.20 0.14 -0.04 3.65 3.96 1azjA1 ALA 31 H 0.05 0.06 -0.34 -0.55 8.40 7.62 1azjA1 ALA 31 HA 0.02 0.01 0.64 -0.75 4.34 4.26 1azjA1 ALA 31 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1azjA1 TYR 32 H 0.13 0.09 -0.23 -0.55 8.29 7.73 1azjA1 TYR 32 HA -0.07 0.15 0.48 -0.75 4.56 4.36 1azjA1 TYR 32 HB2 -0.02 -0.02 0.00 -0.04 3.06 2.98 1azjA1 TYR 32 HB3 -0.03 -0.13 0.18 -0.04 2.98 2.96 1azjA1 TYR 32 HD2 -0.02 -0.07 -0.08 -0.04 7.15 6.93 1azjA1 TYR 32 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 1azjA1 SER 33 H -0.14 0.54 -0.04 -0.55 8.46 8.27 1azjA1 SER 33 HA 0.01 0.10 0.51 -0.75 4.49 4.36 1azjA1 SER 33 HB2 -0.02 0.18 -0.02 -0.04 3.95 4.05 1azjA1 SER 33 HB3 -0.08 -0.20 -0.28 -0.04 3.93 3.33 1azjA1 GLN 34 H -0.01 0.16 -0.02 -0.55 8.47 8.05 1azjA1 GLN 34 HA -0.17 0.08 0.80 -0.75 4.36 4.31 1azjA1 GLN 34 HB2 -0.50 -0.01 -0.17 -0.04 2.15 1.44 1azjA1 GLN 34 HB3 0.04 -0.05 -0.06 -0.04 2.02 1.91 1azjA1 GLN 34 HG2 -0.04 -0.05 -0.33 -0.04 2.40 1.94 1azjA1 GLN 34 HG3 -0.11 0.20 -0.31 -0.04 2.39 2.13 1azjA1 GLN 34 HE21 0.10 0.48 0.09 -0.04 6.97 7.59 1azjA1 GLN 34 HE22 0.29 -0.08 -0.01 -0.04 7.69 7.84 1azjA1 CYS 35 H -0.05 0.71 0.02 -0.55 8.50 8.64 1azjA1 CYS 35 HA -0.05 0.20 0.47 -0.75 4.58 4.44 1azjA1 CYS 35 HB2 0.01 0.07 0.07 -0.04 2.97 3.08 1azjA1 CYS 35 HB3 -0.04 -0.06 -0.13 -0.04 2.97 2.70 1azjA1 LEU 36 H -0.06 0.75 0.20 -0.55 8.37 8.71 1azjA1 LEU 36 HA -0.17 0.14 0.42 -0.75 4.35 3.99 1azjA1 LEU 36 HB2 -0.03 -0.00 0.06 -0.04 1.64 1.63 1azjA1 LEU 36 HB3 -0.07 0.02 0.08 -0.04 1.64 1.63 1azjA1 LEU 36 HG -0.09 -0.06 -0.38 -0.04 1.64 1.07 1azjA1 LEU 36 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 1azjA1 LEU 36 HD23 -0.55 0.03 0.05 -0.04 0.89 0.37