============================================================================= 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 9.176-126.214 6.249 -99.200 -91.000 TYR 5 0.840 5.065-126.464 8.771 -99.200 -91.000 TYR 13 0.840 -3.287-117.779 -2.534 -99.200 -91.000 TYR 32 0.840 -3.018-128.172 1.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA8 THR 1 HA -0.01 0.01 0.14 -0.75 4.39 3.78 1azjA8 THR 1 HB -0.02 0.09 -0.36 -0.04 4.32 3.99 1azjA8 THR 1 HG23 -0.01 -0.03 -0.00 -0.04 1.22 1.13 1azjA8 GLN 2 H -0.03 0.63 0.06 -0.55 8.47 8.58 1azjA8 GLN 2 HA -0.01 0.08 0.65 -0.75 4.36 4.33 1azjA8 GLN 2 HB2 -0.01 -0.01 -0.24 -0.04 2.15 1.85 1azjA8 GLN 2 HB3 -0.04 -0.06 -0.36 -0.04 2.02 1.51 1azjA8 GLN 2 HG2 -0.05 0.13 -0.28 -0.04 2.40 2.16 1azjA8 GLN 2 HG3 -0.01 -0.09 -0.06 -0.04 2.39 2.18 1azjA8 GLN 2 HE21 -0.09 -0.13 -0.53 -0.04 6.97 6.18 1azjA8 GLN 2 HE22 -0.08 0.39 -0.42 -0.04 7.69 7.54 1azjA8 SER 3 H 0.00 0.14 0.11 -0.55 8.46 8.17 1azjA8 SER 3 HA 0.01 0.01 0.34 -0.75 4.49 4.11 1azjA8 SER 3 HB2 0.04 -0.02 0.03 -0.04 3.95 3.96 1azjA8 SER 3 HB3 0.06 0.03 0.08 -0.04 3.93 4.07 1azjA8 HIS 4 H 0.09 0.09 0.16 -0.55 8.41 8.20 1azjA8 HIS 4 HA -0.19 0.16 0.59 -0.75 4.63 4.43 1azjA8 HIS 4 HB2 -0.05 0.00 0.16 -0.04 3.26 3.33 1azjA8 HIS 4 HB3 0.01 0.00 0.10 -0.04 3.20 3.28 1azjA8 HIS 4 HD2 -1.24 -0.01 0.16 -0.04 6.97 5.84 1azjA8 HIS 4 HE1 -0.06 0.05 -0.09 -0.04 7.75 7.61 1azjA8 TYR 5 H -0.35 0.70 0.27 -0.55 8.29 8.36 1azjA8 TYR 5 HA 0.07 -0.07 0.20 -0.75 4.56 4.01 1azjA8 TYR 5 HB2 0.05 0.19 0.12 -0.04 3.06 3.38 1azjA8 TYR 5 HB3 0.04 -0.04 0.06 -0.04 2.98 3.00 1azjA8 TYR 5 HD2 0.04 0.05 -0.17 -0.04 7.15 7.02 1azjA8 TYR 5 HE2 -0.15 -0.00 -0.03 -0.04 6.85 6.63 1azjA8 GLY 6 H 0.03 0.44 -0.84 -0.55 8.43 7.51 1azjA8 GLY 6 HA2 0.02 -0.03 0.38 -0.51 4.01 3.86 1azjA8 GLY 6 HA3 -0.01 0.05 0.20 -0.51 4.01 3.74 1azjA8 GLN 7 H -0.04 0.12 0.20 -0.55 8.47 8.20 1azjA8 GLN 7 HA -0.19 -0.20 0.38 -0.75 4.36 3.59 1azjA8 GLN 7 HB2 -0.10 0.03 0.11 -0.04 2.15 2.15 1azjA8 GLN 7 HB3 -0.12 0.04 0.13 -0.04 2.02 2.04 1azjA8 GLN 7 HG2 -0.34 0.00 -0.27 -0.04 2.40 1.75 1azjA8 GLN 7 HG3 -0.41 -0.09 -0.05 -0.04 2.39 1.80 1azjA8 GLN 7 HE21 -0.12 0.47 -0.08 -0.04 6.97 7.19 1azjA8 GLN 7 HE22 -0.02 -0.08 -0.00 -0.04 7.69 7.54 1azjA8 CYS 8 H -0.26 -0.04 0.15 -0.55 8.50 7.81 1azjA8 CYS 8 HA -0.24 0.19 0.52 -0.75 4.58 4.29 1azjA8 CYS 8 HB2 -0.24 -0.11 -0.19 -0.04 2.97 2.40 1azjA8 CYS 8 HB3 -0.18 0.01 -0.08 -0.04 2.97 2.68 1azjA8 GLY 9 H -0.43 0.45 0.01 -0.55 8.43 7.92 1azjA8 GLY 9 HA2 -0.73 0.18 0.57 -0.51 4.01 3.52 1azjA8 GLY 9 HA3 -0.27 -0.05 0.39 -0.51 4.01 3.56 1azjA8 GLY 10 H -0.09 0.52 0.41 -0.55 8.43 8.72 1azjA8 GLY 10 HA2 0.05 -0.04 0.21 -0.51 4.01 3.73 1azjA8 GLY 10 HA3 0.02 0.07 0.65 -0.51 4.01 4.24 1azjA8 ILE 11 H 0.08 0.37 0.20 -0.55 8.25 8.36 1azjA8 ILE 11 HA 0.29 0.10 0.27 -0.75 4.18 4.08 1azjA8 ILE 11 HB 0.08 -0.07 0.18 -0.04 1.89 2.03 1azjA8 ILE 11 HG12 0.22 0.02 0.04 -0.04 1.49 1.73 1azjA8 ILE 11 HG13 0.08 0.08 0.24 -0.04 1.21 1.56 1azjA8 ILE 11 HG23 0.06 0.01 -0.05 -0.04 0.93 0.92 1azjA8 ILE 11 HD13 0.07 -0.01 0.05 -0.04 0.88 0.95 1azjA8 GLY 12 H 0.06 0.47 0.12 -0.55 8.43 8.55 1azjA8 GLY 12 HA2 0.02 -0.05 0.48 -0.51 4.01 3.95 1azjA8 GLY 12 HA3 0.06 0.09 0.14 -0.51 4.01 3.78 1azjA8 TYR 13 H 0.20 0.70 0.09 -0.55 8.29 8.73 1azjA8 TYR 13 HA -0.00 0.03 0.66 -0.75 4.56 4.50 1azjA8 TYR 13 HB2 -0.01 -0.05 0.10 -0.04 3.06 3.06 1azjA8 TYR 13 HB3 -0.01 0.23 -0.01 -0.04 2.98 3.15 1azjA8 TYR 13 HD2 -0.01 -0.11 -0.29 -0.04 7.15 6.69 1azjA8 TYR 13 HE2 -0.02 -0.04 -0.32 -0.04 6.85 6.43 1azjA8 SER 14 H -0.68 0.03 0.12 -0.55 8.46 7.38 1azjA8 SER 14 HA -0.71 0.12 0.50 -0.75 4.49 3.65 1azjA8 SER 14 HB2 -0.20 -0.01 0.13 -0.04 3.95 3.83 1azjA8 SER 14 HB3 -0.22 0.09 -0.17 -0.04 3.93 3.59 1azjA8 GLY 15 H -0.80 -0.04 0.08 -0.55 8.43 7.12 1azjA8 GLY 15 HA2 -0.06 0.10 0.47 -0.51 4.01 4.01 1azjA8 GLY 15 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 1azjA8 PRO 16 HA 0.07 0.02 0.31 -0.51 4.44 4.32 1azjA8 PRO 16 HB2 0.03 0.01 -0.08 -0.04 2.28 2.20 1azjA8 PRO 16 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1azjA8 PRO 16 HG2 0.06 0.07 0.05 -0.04 2.03 2.17 1azjA8 PRO 16 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1azjA8 PRO 16 HD2 0.13 0.09 0.19 -0.04 3.68 4.04 1azjA8 PRO 16 HD3 0.05 0.10 0.19 -0.04 3.65 3.94 1azjA8 THR 17 H 0.04 0.10 0.19 -0.55 8.28 8.06 1azjA8 THR 17 HA -0.05 0.19 0.67 -0.75 4.39 4.44 1azjA8 THR 17 HB -0.02 -0.06 0.05 -0.04 4.32 4.25 1azjA8 THR 17 HG23 0.07 0.09 -0.05 -0.04 1.22 1.29 1azjA8 VAL 18 H -0.00 0.05 0.02 -0.55 8.24 7.75 1azjA8 VAL 18 HA -0.03 0.06 0.33 -0.75 4.13 3.73 1azjA8 VAL 18 HB -0.01 0.01 0.18 -0.04 2.12 2.26 1azjA8 VAL 18 HG13 -0.02 0.04 -0.04 -0.04 0.97 0.91 1azjA8 VAL 18 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 1azjA8 CYS 19 H -0.06 0.16 0.24 -0.55 8.50 8.30 1azjA8 CYS 19 HA -0.07 0.17 0.32 -0.75 4.58 4.24 1azjA8 CYS 19 HB2 -0.09 -0.04 -0.05 -0.04 2.97 2.75 1azjA8 CYS 19 HB3 -0.13 0.05 -0.05 -0.04 2.97 2.80 1azjA8 ALA 20 H -0.08 0.47 0.15 -0.55 8.40 8.40 1azjA8 ALA 20 HA -0.03 0.09 0.60 -0.75 4.34 4.25 1azjA8 ALA 20 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 1azjA8 SER 21 H -0.02 0.13 0.09 -0.55 8.46 8.11 1azjA8 SER 21 HA -0.04 0.06 0.36 -0.75 4.49 4.12 1azjA8 SER 21 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 1azjA8 SER 21 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 1azjA8 GLY 22 H -0.05 0.30 0.14 -0.55 8.43 8.27 1azjA8 GLY 22 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 1azjA8 GLY 22 HA3 0.00 0.07 0.55 -0.51 4.01 4.12 1azjA8 THR 23 H -0.20 0.24 0.01 -0.55 8.28 7.78 1azjA8 THR 23 HA -0.19 0.20 0.67 -0.75 4.39 4.31 1azjA8 THR 23 HB -1.13 -0.02 -0.02 -0.04 4.32 3.11 1azjA8 THR 23 HG23 -0.47 0.02 -0.04 -0.04 1.22 0.68 1azjA8 THR 24 H -0.17 0.29 0.13 -0.55 8.28 7.98 1azjA8 THR 24 HA -0.09 0.07 0.40 -0.75 4.39 4.01 1azjA8 THR 24 HB -0.06 -0.00 -0.07 -0.04 4.32 4.16 1azjA8 THR 24 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.00 1azjA8 CYS 25 H -0.07 0.17 0.08 -0.55 8.50 8.13 1azjA8 CYS 25 HA -0.11 0.02 0.14 -0.75 4.58 3.88 1azjA8 CYS 25 HB2 -0.07 0.02 0.17 -0.04 2.97 3.05 1azjA8 CYS 25 HB3 -0.06 0.00 0.20 -0.04 2.97 3.07 1azjA8 GLN 26 H -0.08 0.57 0.54 -0.55 8.47 8.95 1azjA8 GLN 26 HA -0.01 0.07 0.27 -0.75 4.36 3.94 1azjA8 GLN 26 HB2 -0.01 0.10 0.42 -0.04 2.15 2.61 1azjA8 GLN 26 HB3 0.07 -0.08 0.21 -0.04 2.02 2.18 1azjA8 GLN 26 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 1azjA8 GLN 26 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.37 1azjA8 GLN 26 HE21 -0.07 0.29 0.28 -0.04 6.97 7.42 1azjA8 GLN 26 HE22 -0.04 0.30 0.11 -0.04 7.69 8.02 1azjA8 VAL 27 H -0.01 0.45 0.42 -0.55 8.24 8.55 1azjA8 VAL 27 HA 0.03 0.09 0.54 -0.75 4.13 4.04 1azjA8 VAL 27 HB -0.01 0.04 0.14 -0.04 2.12 2.26 1azjA8 VAL 27 HG13 0.01 -0.01 0.11 -0.04 0.97 1.04 1azjA8 VAL 27 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 1azjA8 LEU 28 H 0.23 0.37 0.48 -0.55 8.37 8.90 1azjA8 LEU 28 HA 0.05 0.09 0.62 -0.75 4.35 4.36 1azjA8 LEU 28 HB2 0.18 0.04 0.13 -0.04 1.64 1.95 1azjA8 LEU 28 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.62 1azjA8 LEU 28 HG -0.15 -0.03 0.02 -0.04 1.64 1.44 1azjA8 LEU 28 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.73 1azjA8 LEU 28 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1azjA8 ASN 29 H 0.17 0.62 0.24 -0.55 8.53 9.02 1azjA8 ASN 29 HA 0.03 0.22 0.63 -0.75 4.76 4.89 1azjA8 ASN 29 HB2 0.08 -0.16 0.10 -0.04 2.88 2.85 1azjA8 ASN 29 HB3 0.04 -0.10 0.08 -0.04 2.79 2.77 1azjA8 ASN 29 HD21 -0.09 -0.10 -0.20 -0.04 7.03 6.59 1azjA8 ASN 29 HD22 -0.06 0.03 -0.05 -0.04 7.74 7.62 1azjA8 PRO 30 HA 0.03 0.10 0.38 -0.51 4.44 4.44 1azjA8 PRO 30 HB2 0.03 -0.04 0.08 -0.04 2.28 2.31 1azjA8 PRO 30 HB3 0.02 0.06 0.07 -0.04 2.02 2.14 1azjA8 PRO 30 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1azjA8 PRO 30 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1azjA8 PRO 30 HD2 0.02 0.07 0.22 -0.04 3.68 3.96 1azjA8 PRO 30 HD3 0.02 0.20 0.13 -0.04 3.65 3.96 1azjA8 ALA 31 H 0.05 0.06 -0.21 -0.55 8.40 7.75 1azjA8 ALA 31 HA 0.06 0.10 0.65 -0.75 4.34 4.40 1azjA8 ALA 31 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 1azjA8 TYR 32 H 0.15 0.03 -0.06 -0.55 8.29 7.86 1azjA8 TYR 32 HA -0.03 -0.01 0.59 -0.75 4.56 4.36 1azjA8 TYR 32 HB2 -0.00 0.03 0.06 -0.04 3.06 3.10 1azjA8 TYR 32 HB3 -0.01 -0.04 0.15 -0.04 2.98 3.04 1azjA8 TYR 32 HD2 -0.01 -0.06 -0.10 -0.04 7.15 6.94 1azjA8 TYR 32 HE2 0.00 0.06 -0.00 -0.04 6.85 6.87 1azjA8 SER 33 H -0.34 0.12 0.20 -0.55 8.46 7.89 1azjA8 SER 33 HA -0.16 0.26 0.26 -0.75 4.49 4.10 1azjA8 SER 33 HB2 -0.06 0.12 -0.06 -0.04 3.95 3.90 1azjA8 SER 33 HB3 -0.17 -0.01 -0.09 -0.04 3.93 3.62 1azjA8 GLN 34 H -0.27 0.42 0.12 -0.55 8.47 8.19 1azjA8 GLN 34 HA -0.30 0.01 0.81 -0.75 4.36 4.13 1azjA8 GLN 34 HB2 -0.69 0.01 -0.18 -0.04 2.15 1.26 1azjA8 GLN 34 HB3 -0.13 0.01 0.01 -0.04 2.02 1.86 1azjA8 GLN 34 HG2 -0.06 -0.08 -0.38 -0.04 2.40 1.85 1azjA8 GLN 34 HG3 -0.11 0.12 -0.18 -0.04 2.39 2.18 1azjA8 GLN 34 HE21 0.15 0.55 0.11 -0.04 6.97 7.73 1azjA8 GLN 34 HE22 0.20 -0.05 -0.00 -0.04 7.69 7.79 1azjA8 CYS 35 H -0.16 0.44 -0.14 -0.55 8.50 8.08 1azjA8 CYS 35 HA -0.18 0.07 0.50 -0.75 4.58 4.22 1azjA8 CYS 35 HB2 -0.16 0.13 0.08 -0.04 2.97 2.98 1azjA8 CYS 35 HB3 -0.23 -0.06 0.03 -0.04 2.97 2.67 1azjA8 LEU 36 H -0.13 0.47 -0.10 -0.55 8.37 8.07 1azjA8 LEU 36 HA -0.24 0.10 0.25 -0.75 4.35 3.70 1azjA8 LEU 36 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.60 1azjA8 LEU 36 HB3 0.01 0.06 0.12 -0.04 1.64 1.79 1azjA8 LEU 36 HG 0.11 0.02 0.05 -0.04 1.64 1.78 1azjA8 LEU 36 HD13 0.25 0.00 -0.02 -0.04 0.93 1.13 1azjA8 LEU 36 HD23 0.11 0.01 0.03 -0.04 0.89 1.00