============================================================================= 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 8.345-126.268 8.024 -99.200 -91.000 TYR 5 0.840 3.614-126.006 10.086 -99.200 -91.000 TYR 13 0.840 -2.786-117.915 -3.056 -99.200 -91.000 TYR 32 0.840 -2.779-128.592 2.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA10 THR 1 HA 0.01 -0.07 0.21 -0.75 4.39 3.79 1azjA10 THR 1 HB 0.00 0.00 -0.16 -0.04 4.32 4.12 1azjA10 THR 1 HG23 -0.00 -0.06 -0.05 -0.04 1.22 1.07 1azjA10 GLN 2 H 0.01 0.46 0.16 -0.55 8.47 8.56 1azjA10 GLN 2 HA 0.03 0.10 0.68 -0.75 4.36 4.41 1azjA10 GLN 2 HB2 0.00 -0.11 -0.08 -0.04 2.15 1.92 1azjA10 GLN 2 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1azjA10 GLN 2 HG2 0.02 0.07 -0.20 -0.04 2.40 2.25 1azjA10 GLN 2 HG3 0.04 0.01 0.05 -0.04 2.39 2.44 1azjA10 GLN 2 HE21 0.10 0.34 0.14 -0.04 6.97 7.51 1azjA10 GLN 2 HE22 0.10 0.54 0.06 -0.04 7.69 8.35 1azjA10 SER 3 H 0.04 0.16 0.10 -0.55 8.46 8.22 1azjA10 SER 3 HA 0.03 0.10 0.55 -0.75 4.49 4.42 1azjA10 SER 3 HB2 0.07 0.05 0.06 -0.04 3.95 4.09 1azjA10 SER 3 HB3 0.07 -0.10 0.18 -0.04 3.93 4.05 1azjA10 HIS 4 H 0.13 0.13 0.12 -0.55 8.41 8.25 1azjA10 HIS 4 HA -0.02 0.07 0.42 -0.75 4.63 4.36 1azjA10 HIS 4 HB2 0.04 -0.00 0.16 -0.04 3.26 3.42 1azjA10 HIS 4 HB3 0.14 0.02 0.09 -0.04 3.20 3.40 1azjA10 HIS 4 HD2 -0.30 -0.04 0.22 -0.04 6.97 6.80 1azjA10 HIS 4 HE1 -0.01 -0.00 0.00 -0.04 7.75 7.70 1azjA10 TYR 5 H 0.16 0.57 0.36 -0.55 8.29 8.83 1azjA10 TYR 5 HA 0.07 -0.02 0.29 -0.75 4.56 4.14 1azjA10 TYR 5 HB2 0.00 0.20 0.12 -0.04 3.06 3.34 1azjA10 TYR 5 HB3 0.01 -0.04 0.18 -0.04 2.98 3.08 1azjA10 TYR 5 HD2 -0.12 -0.01 -0.14 -0.04 7.15 6.84 1azjA10 TYR 5 HE2 -0.22 -0.00 -0.02 -0.04 6.85 6.57 1azjA10 GLY 6 H 0.10 0.44 -0.23 -0.55 8.43 8.19 1azjA10 GLY 6 HA2 0.06 0.05 0.42 -0.51 4.01 4.03 1azjA10 GLY 6 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 1azjA10 GLN 7 H 0.02 0.20 0.25 -0.55 8.47 8.40 1azjA10 GLN 7 HA -0.12 0.04 0.68 -0.75 4.36 4.20 1azjA10 GLN 7 HB2 0.01 0.02 0.17 -0.04 2.15 2.30 1azjA10 GLN 7 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 1azjA10 GLN 7 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 1azjA10 GLN 7 HG3 -0.13 -0.03 0.09 -0.04 2.39 2.28 1azjA10 GLN 7 HE21 -0.01 0.09 0.08 -0.04 6.97 7.09 1azjA10 GLN 7 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 1azjA10 CYS 8 H -0.21 0.43 0.27 -0.55 8.50 8.44 1azjA10 CYS 8 HA -0.09 0.25 0.67 -0.75 4.58 4.67 1azjA10 CYS 8 HB2 -0.09 -0.08 -0.15 -0.04 2.97 2.62 1azjA10 CYS 8 HB3 -0.05 0.12 -0.48 -0.04 2.97 2.52 1azjA10 GLY 9 H -0.42 0.17 -0.02 -0.55 8.43 7.62 1azjA10 GLY 9 HA2 -0.85 0.08 0.25 -0.51 4.01 2.98 1azjA10 GLY 9 HA3 -0.32 0.04 0.36 -0.51 4.01 3.58 1azjA10 GLY 10 H -0.52 0.13 -0.10 -0.55 8.43 7.39 1azjA10 GLY 10 HA2 -0.03 0.12 0.58 -0.51 4.01 4.17 1azjA10 GLY 10 HA3 -0.04 0.15 0.05 -0.51 4.01 3.65 1azjA10 ILE 11 H 0.06 0.15 0.09 -0.55 8.25 8.00 1azjA10 ILE 11 HA 0.17 0.02 0.35 -0.75 4.18 3.96 1azjA10 ILE 11 HB 0.05 -0.01 0.14 -0.04 1.89 2.04 1azjA10 ILE 11 HG12 0.08 -0.03 0.04 -0.04 1.49 1.54 1azjA10 ILE 11 HG13 0.05 -0.00 0.03 -0.04 1.21 1.24 1azjA10 ILE 11 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 1azjA10 ILE 11 HD13 0.09 0.01 -0.01 -0.04 0.88 0.93 1azjA10 GLY 12 H 0.10 0.27 0.17 -0.55 8.43 8.42 1azjA10 GLY 12 HA2 0.04 -0.05 0.49 -0.51 4.01 3.98 1azjA10 GLY 12 HA3 0.07 0.11 0.33 -0.51 4.01 4.01 1azjA10 TYR 13 H 0.25 0.65 0.20 -0.55 8.29 8.84 1azjA10 TYR 13 HA -0.00 0.10 0.70 -0.75 4.56 4.60 1azjA10 TYR 13 HB2 -0.02 0.01 0.01 -0.04 3.06 3.03 1azjA10 TYR 13 HB3 -0.02 0.08 0.10 -0.04 2.98 3.10 1azjA10 TYR 13 HD2 -0.01 0.08 -0.35 -0.04 7.15 6.83 1azjA10 TYR 13 HE2 -0.01 0.14 -0.32 -0.04 6.85 6.61 1azjA10 SER 14 H -0.43 0.26 0.13 -0.55 8.46 7.87 1azjA10 SER 14 HA -1.28 0.04 0.03 -0.75 4.49 2.53 1azjA10 SER 14 HB2 -0.26 -0.04 0.12 -0.04 3.95 3.73 1azjA10 SER 14 HB3 -0.26 0.13 0.12 -0.04 3.93 3.88 1azjA10 GLY 15 H -0.37 0.15 0.08 -0.55 8.43 7.74 1azjA10 GLY 15 HA2 -0.07 -0.03 0.25 -0.51 4.01 3.66 1azjA10 GLY 15 HA3 -0.05 0.21 0.82 -0.51 4.01 4.48 1azjA10 PRO 16 HA 0.06 0.02 0.42 -0.51 4.44 4.43 1azjA10 PRO 16 HB2 0.04 0.05 -0.02 -0.04 2.28 2.31 1azjA10 PRO 16 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1azjA10 PRO 16 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 1azjA10 PRO 16 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1azjA10 PRO 16 HD2 0.04 0.16 0.19 -0.04 3.68 4.03 1azjA10 PRO 16 HD3 0.01 0.08 0.20 -0.04 3.65 3.89 1azjA10 THR 17 H 0.05 0.10 0.09 -0.55 8.28 7.97 1azjA10 THR 17 HA 0.00 0.30 0.76 -0.75 4.39 4.70 1azjA10 THR 17 HB -0.03 0.00 0.17 -0.04 4.32 4.42 1azjA10 THR 17 HG23 0.10 0.04 -0.10 -0.04 1.22 1.22 1azjA10 VAL 18 H 0.01 0.24 -0.11 -0.55 8.24 7.83 1azjA10 VAL 18 HA -0.02 0.05 0.69 -0.75 4.13 4.11 1azjA10 VAL 18 HB 0.00 0.02 0.05 -0.04 2.12 2.15 1azjA10 VAL 18 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.94 1azjA10 VAL 18 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 1azjA10 CYS 19 H -0.02 0.07 0.04 -0.55 8.50 8.04 1azjA10 CYS 19 HA -0.01 0.07 0.30 -0.75 4.58 4.18 1azjA10 CYS 19 HB2 -0.04 0.04 -0.14 -0.04 2.97 2.80 1azjA10 CYS 19 HB3 -0.04 0.00 -0.26 -0.04 2.97 2.63 1azjA10 ALA 20 H -0.02 0.02 -0.10 -0.55 8.40 7.75 1azjA10 ALA 20 HA -0.01 0.11 0.74 -0.75 4.34 4.43 1azjA10 ALA 20 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1azjA10 SER 21 H -0.02 0.16 0.11 -0.55 8.46 8.17 1azjA10 SER 21 HA -0.03 0.07 0.25 -0.75 4.49 4.03 1azjA10 SER 21 HB2 -0.02 0.04 0.12 -0.04 3.95 4.06 1azjA10 SER 21 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 1azjA10 GLY 22 H -0.04 0.15 0.01 -0.55 8.43 8.00 1azjA10 GLY 22 HA2 -0.05 -0.01 0.43 -0.51 4.01 3.87 1azjA10 GLY 22 HA3 -0.07 0.15 0.55 -0.51 4.01 4.14 1azjA10 THR 23 H -0.10 0.55 -0.12 -0.55 8.28 8.05 1azjA10 THR 23 HA -0.11 0.08 0.64 -0.75 4.39 4.24 1azjA10 THR 23 HB -0.14 -0.27 -0.10 -0.04 4.32 3.77 1azjA10 THR 23 HG23 -0.44 0.07 -0.11 -0.04 1.22 0.70 1azjA10 THR 24 H -0.07 0.10 0.19 -0.55 8.28 7.95 1azjA10 THR 24 HA -0.05 0.10 0.29 -0.75 4.39 3.98 1azjA10 THR 24 HB -0.04 0.16 -0.11 -0.04 4.32 4.29 1azjA10 THR 24 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.01 1azjA10 CYS 25 H -0.04 0.18 -0.01 -0.55 8.50 8.08 1azjA10 CYS 25 HA -0.07 0.11 -0.02 -0.75 4.58 3.84 1azjA10 CYS 25 HB2 -0.07 -0.03 -0.14 -0.04 2.97 2.70 1azjA10 CYS 25 HB3 -0.07 0.07 0.04 -0.04 2.97 2.97 1azjA10 GLN 26 H -0.04 0.67 0.36 -0.55 8.47 8.91 1azjA10 GLN 26 HA -0.01 0.10 0.26 -0.75 4.36 3.97 1azjA10 GLN 26 HB2 0.03 0.00 0.26 -0.04 2.15 2.41 1azjA10 GLN 26 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1azjA10 GLN 26 HG2 -0.01 0.03 -0.09 -0.04 2.40 2.30 1azjA10 GLN 26 HG3 -0.02 -0.03 -0.31 -0.04 2.39 1.98 1azjA10 GLN 26 HE21 -0.04 0.57 0.35 -0.04 6.97 7.82 1azjA10 GLN 26 HE22 -0.04 -0.21 0.16 -0.04 7.69 7.57 1azjA10 VAL 27 H -0.01 0.34 0.24 -0.55 8.24 8.25 1azjA10 VAL 27 HA 0.04 0.07 0.39 -0.75 4.13 3.88 1azjA10 VAL 27 HB -0.03 0.05 0.10 -0.04 2.12 2.20 1azjA10 VAL 27 HG13 -0.01 0.00 0.12 -0.04 0.97 1.05 1azjA10 VAL 27 HG23 0.00 0.05 -0.06 -0.04 0.95 0.91 1azjA10 LEU 28 H 0.20 0.36 0.22 -0.55 8.37 8.60 1azjA10 LEU 28 HA 0.03 0.05 0.48 -0.75 4.35 4.17 1azjA10 LEU 28 HB2 0.04 -0.05 0.09 -0.04 1.64 1.69 1azjA10 LEU 28 HB3 -0.04 -0.00 -0.00 -0.04 1.64 1.55 1azjA10 LEU 28 HG 0.13 0.10 0.06 -0.04 1.64 1.88 1azjA10 LEU 28 HD13 -0.25 -0.01 0.01 -0.04 0.93 0.63 1azjA10 LEU 28 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 1azjA10 ASN 29 H 0.11 0.22 -0.12 -0.55 8.53 8.19 1azjA10 ASN 29 HA 0.03 0.15 0.52 -0.75 4.76 4.70 1azjA10 ASN 29 HB2 0.02 -0.01 0.03 -0.04 2.88 2.87 1azjA10 ASN 29 HB3 0.01 0.21 -0.05 -0.04 2.79 2.91 1azjA10 ASN 29 HD21 0.10 -0.11 0.08 -0.04 7.03 7.06 1azjA10 ASN 29 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.67 1azjA10 PRO 30 HA 0.02 0.11 0.09 -0.51 4.44 4.15 1azjA10 PRO 30 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 1azjA10 PRO 30 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1azjA10 PRO 30 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1azjA10 PRO 30 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1azjA10 PRO 30 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 1azjA10 PRO 30 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1azjA10 ALA 31 H 0.05 0.05 -0.02 -0.55 8.40 7.93 1azjA10 ALA 31 HA 0.06 0.17 0.50 -0.75 4.34 4.31 1azjA10 ALA 31 HB3 0.07 -0.01 0.06 -0.04 1.41 1.48 1azjA10 TYR 32 H 0.16 0.40 0.03 -0.55 8.29 8.33 1azjA10 TYR 32 HA 0.00 0.08 0.58 -0.75 4.56 4.47 1azjA10 TYR 32 HB2 0.01 -0.02 0.04 -0.04 3.06 3.04 1azjA10 TYR 32 HB3 -0.00 -0.02 0.08 -0.04 2.98 3.00 1azjA10 TYR 32 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.04 1azjA10 TYR 32 HE2 0.01 0.04 -0.00 -0.04 6.85 6.85 1azjA10 SER 33 H -0.81 0.09 -0.07 -0.55 8.46 7.12 1azjA10 SER 33 HA -0.14 0.07 0.06 -0.75 4.49 3.72 1azjA10 SER 33 HB2 -0.07 0.20 0.23 -0.04 3.95 4.27 1azjA10 SER 33 HB3 -0.18 -0.10 -0.56 -0.04 3.93 3.05 1azjA10 GLN 34 H -0.20 0.25 -0.01 -0.55 8.47 7.97 1azjA10 GLN 34 HA -0.18 0.26 0.72 -0.75 4.36 4.40 1azjA10 GLN 34 HB2 -0.60 -0.03 -0.41 -0.04 2.15 1.07 1azjA10 GLN 34 HB3 -0.33 -0.00 -0.13 -0.04 2.02 1.51 1azjA10 GLN 34 HG2 -0.08 -0.04 -0.61 -0.04 2.40 1.63 1azjA10 GLN 34 HG3 -0.09 0.09 -0.75 -0.04 2.39 1.59 1azjA10 GLN 34 HE21 0.09 0.61 -0.11 -0.04 6.97 7.52 1azjA10 GLN 34 HE22 0.16 -0.04 -0.04 -0.04 7.69 7.73 1azjA10 CYS 35 H -0.07 0.81 0.02 -0.55 8.50 8.71 1azjA10 CYS 35 HA -0.06 0.12 0.47 -0.75 4.58 4.35 1azjA10 CYS 35 HB2 -0.00 0.08 0.14 -0.04 2.97 3.15 1azjA10 CYS 35 HB3 -0.04 -0.07 -0.16 -0.04 2.97 2.65 1azjA10 LEU 36 H -0.06 0.33 0.10 -0.55 8.37 8.19 1azjA10 LEU 36 HA -0.03 0.12 0.46 -0.75 4.35 4.14 1azjA10 LEU 36 HB2 -0.02 0.05 0.03 -0.04 1.64 1.66 1azjA10 LEU 36 HB3 -0.03 0.05 0.07 -0.04 1.64 1.68 1azjA10 LEU 36 HG -0.17 0.01 -0.22 -0.04 1.64 1.23 1azjA10 LEU 36 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1azjA10 LEU 36 HD23 -0.50 0.01 0.03 -0.04 0.89 0.39