============================================================================= 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 8.319-126.322 6.919 -99.200 -91.000 TYR 5 0.840 3.172-126.791 8.794 -99.200 -91.000 TYR 13 0.840 -2.859-117.473 -0.450 -99.200 -91.000 TYR 32 0.840 -2.808-128.129 2.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA5 THR 1 HA 0.00 0.01 0.22 -0.75 4.39 3.87 1azjA5 THR 1 HB -0.01 0.05 -0.26 -0.04 4.32 4.07 1azjA5 THR 1 HG23 -0.01 -0.05 0.02 -0.04 1.22 1.15 1azjA5 GLN 2 H -0.00 0.65 0.15 -0.55 8.47 8.72 1azjA5 GLN 2 HA 0.01 0.06 0.70 -0.75 4.36 4.38 1azjA5 GLN 2 HB2 0.02 0.16 0.07 -0.04 2.15 2.36 1azjA5 GLN 2 HB3 -0.01 -0.12 -0.15 -0.04 2.02 1.70 1azjA5 GLN 2 HG2 -0.02 0.11 -0.17 -0.04 2.40 2.28 1azjA5 GLN 2 HG3 0.01 -0.06 0.01 -0.04 2.39 2.31 1azjA5 GLN 2 HE21 0.01 -0.06 -0.21 -0.04 6.97 6.68 1azjA5 GLN 2 HE22 -0.08 0.29 -0.66 -0.04 7.69 7.20 1azjA5 SER 3 H 0.02 0.11 0.13 -0.55 8.46 8.18 1azjA5 SER 3 HA 0.03 0.08 0.54 -0.75 4.49 4.39 1azjA5 SER 3 HB2 0.07 0.01 0.11 -0.04 3.95 4.09 1azjA5 SER 3 HB3 0.04 0.05 0.10 -0.04 3.93 4.08 1azjA5 HIS 4 H 0.12 0.12 0.16 -0.55 8.41 8.26 1azjA5 HIS 4 HA -0.02 0.15 0.49 -0.75 4.63 4.50 1azjA5 HIS 4 HB2 0.04 -0.00 0.18 -0.04 3.26 3.44 1azjA5 HIS 4 HB3 0.12 -0.01 0.09 -0.04 3.20 3.35 1azjA5 HIS 4 HD2 -0.27 0.00 0.20 -0.04 6.97 6.86 1azjA5 HIS 4 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 1azjA5 TYR 5 H 0.08 0.71 0.26 -0.55 8.29 8.78 1azjA5 TYR 5 HA 0.03 -0.07 0.25 -0.75 4.56 4.02 1azjA5 TYR 5 HB2 0.01 0.15 -0.06 -0.04 3.06 3.12 1azjA5 TYR 5 HB3 -0.00 -0.03 0.06 -0.04 2.98 2.97 1azjA5 TYR 5 HD2 -0.05 -0.02 -0.10 -0.04 7.15 6.93 1azjA5 TYR 5 HE2 -0.11 -0.00 -0.01 -0.04 6.85 6.69 1azjA5 GLY 6 H 0.08 0.51 -0.74 -0.55 8.43 7.74 1azjA5 GLY 6 HA2 -0.01 -0.01 0.45 -0.51 4.01 3.92 1azjA5 GLY 6 HA3 -0.01 0.07 0.24 -0.51 4.01 3.79 1azjA5 GLN 7 H -0.16 0.15 0.12 -0.55 8.47 8.04 1azjA5 GLN 7 HA -0.33 -0.11 0.42 -0.75 4.36 3.59 1azjA5 GLN 7 HB2 -0.24 0.03 0.07 -0.04 2.15 1.96 1azjA5 GLN 7 HB3 -0.50 0.03 0.10 -0.04 2.02 1.61 1azjA5 GLN 7 HG2 -0.51 0.25 -0.39 -0.04 2.40 1.71 1azjA5 GLN 7 HG3 -0.43 -0.20 -0.25 -0.04 2.39 1.47 1azjA5 GLN 7 HE21 -0.15 0.50 0.02 -0.04 6.97 7.31 1azjA5 GLN 7 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1azjA5 CYS 8 H -0.25 0.07 0.24 -0.55 8.50 8.01 1azjA5 CYS 8 HA -0.08 0.04 0.27 -0.75 4.58 4.05 1azjA5 CYS 8 HB2 -0.09 -0.05 -0.08 -0.04 2.97 2.71 1azjA5 CYS 8 HB3 -0.12 0.08 0.01 -0.04 2.97 2.90 1azjA5 GLY 9 H -0.23 0.34 -0.20 -0.55 8.43 7.80 1azjA5 GLY 9 HA2 0.09 0.12 0.55 -0.51 4.01 4.26 1azjA5 GLY 9 HA3 -0.02 0.06 0.28 -0.51 4.01 3.83 1azjA5 GLY 10 H 0.03 0.59 0.03 -0.55 8.43 8.53 1azjA5 GLY 10 HA2 0.07 0.06 0.06 -0.51 4.01 3.69 1azjA5 GLY 10 HA3 0.06 0.06 0.44 -0.51 4.01 4.05 1azjA5 ILE 11 H 0.08 0.13 0.03 -0.55 8.25 7.94 1azjA5 ILE 11 HA 0.11 0.16 0.18 -0.75 4.18 3.87 1azjA5 ILE 11 HB 0.04 -0.03 0.14 -0.04 1.89 2.00 1azjA5 ILE 11 HG12 0.08 0.07 0.03 -0.04 1.49 1.63 1azjA5 ILE 11 HG13 0.07 -0.06 0.11 -0.04 1.21 1.29 1azjA5 ILE 11 HG23 0.02 0.01 -0.05 -0.04 0.93 0.86 1azjA5 ILE 11 HD13 0.03 -0.01 0.05 -0.04 0.88 0.91 1azjA5 GLY 12 H 0.03 0.59 0.09 -0.55 8.43 8.59 1azjA5 GLY 12 HA2 0.01 -0.06 0.47 -0.51 4.01 3.92 1azjA5 GLY 12 HA3 0.05 0.09 0.16 -0.51 4.01 3.80 1azjA5 TYR 13 H 0.16 0.74 0.11 -0.55 8.29 8.74 1azjA5 TYR 13 HA 0.00 0.03 0.63 -0.75 4.56 4.47 1azjA5 TYR 13 HB2 -0.00 -0.05 0.07 -0.04 3.06 3.04 1azjA5 TYR 13 HB3 -0.00 0.19 -0.17 -0.04 2.98 2.96 1azjA5 TYR 13 HD2 -0.01 -0.10 -0.30 -0.04 7.15 6.70 1azjA5 TYR 13 HE2 -0.01 0.02 -0.21 -0.04 6.85 6.60 1azjA5 SER 14 H -0.82 0.25 0.06 -0.55 8.46 7.39 1azjA5 SER 14 HA -0.63 0.07 0.33 -0.75 4.49 3.51 1azjA5 SER 14 HB2 -0.20 -0.02 0.07 -0.04 3.95 3.76 1azjA5 SER 14 HB3 -0.19 0.08 -0.08 -0.04 3.93 3.70 1azjA5 GLY 15 H -0.33 0.25 0.13 -0.55 8.43 7.92 1azjA5 GLY 15 HA2 -0.09 0.05 0.35 -0.51 4.01 3.80 1azjA5 GLY 15 HA3 -0.01 0.12 0.36 -0.51 4.01 3.97 1azjA5 PRO 16 HA 0.04 0.07 0.34 -0.51 4.44 4.38 1azjA5 PRO 16 HB2 0.05 -0.02 0.14 -0.04 2.28 2.41 1azjA5 PRO 16 HB3 0.03 0.09 0.04 -0.04 2.02 2.14 1azjA5 PRO 16 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1azjA5 PRO 16 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1azjA5 PRO 16 HD2 0.13 0.12 0.11 -0.04 3.68 4.00 1azjA5 PRO 16 HD3 0.05 0.13 0.20 -0.04 3.65 3.99 1azjA5 THR 17 H 0.07 0.48 0.40 -0.55 8.28 8.67 1azjA5 THR 17 HA 0.07 0.08 0.25 -0.75 4.39 4.03 1azjA5 THR 17 HB 0.04 -0.04 0.23 -0.04 4.32 4.51 1azjA5 THR 17 HG23 0.11 0.08 0.14 -0.04 1.22 1.51 1azjA5 VAL 18 H 0.02 0.67 -0.16 -0.55 8.24 8.22 1azjA5 VAL 18 HA -0.01 0.06 0.84 -0.75 4.13 4.26 1azjA5 VAL 18 HB 0.00 0.00 0.08 -0.04 2.12 2.16 1azjA5 VAL 18 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 1azjA5 VAL 18 HG23 0.01 0.00 -0.26 -0.04 0.95 0.65 1azjA5 CYS 19 H -0.03 0.05 0.02 -0.55 8.50 7.99 1azjA5 CYS 19 HA -0.03 0.16 0.26 -0.75 4.58 4.21 1azjA5 CYS 19 HB2 -0.06 -0.05 -0.11 -0.04 2.97 2.71 1azjA5 CYS 19 HB3 -0.08 0.02 -0.21 -0.04 2.97 2.66 1azjA5 ALA 20 H -0.05 0.17 0.10 -0.55 8.40 8.08 1azjA5 ALA 20 HA -0.02 0.10 0.60 -0.75 4.34 4.26 1azjA5 ALA 20 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1azjA5 SER 21 H -0.02 0.22 0.15 -0.55 8.46 8.27 1azjA5 SER 21 HA -0.03 -0.03 0.33 -0.75 4.49 4.01 1azjA5 SER 21 HB2 -0.02 0.04 0.14 -0.04 3.95 4.07 1azjA5 SER 21 HB3 -0.01 0.01 0.14 -0.04 3.93 4.02 1azjA5 GLY 22 H -0.04 0.08 0.06 -0.55 8.43 7.98 1azjA5 GLY 22 HA2 -0.03 -0.02 0.46 -0.51 4.01 3.91 1azjA5 GLY 22 HA3 -0.04 0.16 0.35 -0.51 4.01 3.97 1azjA5 THR 23 H -0.10 0.78 0.11 -0.55 8.28 8.52 1azjA5 THR 23 HA -0.15 0.15 0.64 -0.75 4.39 4.28 1azjA5 THR 23 HB -0.50 0.19 -0.02 -0.04 4.32 3.95 1azjA5 THR 23 HG23 -0.39 0.00 -0.06 -0.04 1.22 0.73 1azjA5 THR 24 H -0.11 0.02 0.09 -0.55 8.28 7.73 1azjA5 THR 24 HA -0.06 0.18 0.60 -0.75 4.39 4.36 1azjA5 THR 24 HB -0.05 -0.04 -0.02 -0.04 4.32 4.17 1azjA5 THR 24 HG23 -0.03 0.02 -0.23 -0.04 1.22 0.94 1azjA5 CYS 25 H -0.04 0.20 0.02 -0.55 8.50 8.13 1azjA5 CYS 25 HA -0.08 0.09 0.33 -0.75 4.58 4.16 1azjA5 CYS 25 HB2 -0.04 -0.00 0.07 -0.04 2.97 2.96 1azjA5 CYS 25 HB3 -0.03 0.00 0.16 -0.04 2.97 3.06 1azjA5 GLN 26 H -0.08 0.75 0.19 -0.55 8.47 8.78 1azjA5 GLN 26 HA -0.01 0.05 0.06 -0.75 4.36 3.70 1azjA5 GLN 26 HB2 -0.05 -0.04 0.20 -0.04 2.15 2.22 1azjA5 GLN 26 HB3 -0.00 -0.03 0.30 -0.04 2.02 2.25 1azjA5 GLN 26 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 1azjA5 GLN 26 HG3 -0.00 0.01 0.04 -0.04 2.39 2.40 1azjA5 GLN 26 HE21 0.01 0.03 -0.17 -0.04 6.97 6.80 1azjA5 GLN 26 HE22 0.03 0.05 -0.38 -0.04 7.69 7.35 1azjA5 VAL 27 H 0.01 0.40 0.30 -0.55 8.24 8.40 1azjA5 VAL 27 HA 0.07 0.04 0.22 -0.75 4.13 3.70 1azjA5 VAL 27 HB 0.02 0.11 0.11 -0.04 2.12 2.31 1azjA5 VAL 27 HG13 0.01 -0.00 0.06 -0.04 0.97 1.00 1azjA5 VAL 27 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1azjA5 LEU 28 H 0.20 0.58 0.25 -0.55 8.37 8.85 1azjA5 LEU 28 HA 0.01 0.08 0.47 -0.75 4.35 4.15 1azjA5 LEU 28 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 1azjA5 LEU 28 HB3 -0.25 -0.07 0.12 -0.04 1.64 1.40 1azjA5 LEU 28 HG -0.23 -0.01 0.02 -0.04 1.64 1.38 1azjA5 LEU 28 HD13 -0.19 0.00 -0.10 -0.04 0.93 0.60 1azjA5 LEU 28 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 1azjA5 ASN 29 H 0.15 0.09 -0.09 -0.55 8.53 8.13 1azjA5 ASN 29 HA 0.02 0.24 0.40 -0.75 4.76 4.67 1azjA5 ASN 29 HB2 -0.01 -0.06 -0.10 -0.04 2.88 2.67 1azjA5 ASN 29 HB3 0.02 -0.10 -0.01 -0.04 2.79 2.66 1azjA5 ASN 29 HD21 -0.14 -0.08 -0.19 -0.04 7.03 6.58 1azjA5 ASN 29 HD22 -0.07 0.04 -0.07 -0.04 7.74 7.60 1azjA5 PRO 30 HA 0.05 0.14 0.52 -0.51 4.44 4.63 1azjA5 PRO 30 HB2 0.03 0.07 0.05 -0.04 2.28 2.38 1azjA5 PRO 30 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1azjA5 PRO 30 HG2 0.02 -0.00 0.11 -0.04 2.03 2.12 1azjA5 PRO 30 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1azjA5 PRO 30 HD2 0.02 0.13 0.22 -0.04 3.68 4.00 1azjA5 PRO 30 HD3 0.02 0.19 0.10 -0.04 3.65 3.92 1azjA5 ALA 31 H 0.05 0.11 -0.13 -0.55 8.40 7.88 1azjA5 ALA 31 HA 0.06 0.12 0.49 -0.75 4.34 4.26 1azjA5 ALA 31 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1azjA5 TYR 32 H 0.14 0.30 -0.88 -0.55 8.29 7.31 1azjA5 TYR 32 HA -0.02 0.18 0.47 -0.75 4.56 4.44 1azjA5 TYR 32 HB2 -0.01 0.06 -0.17 -0.04 3.06 2.90 1azjA5 TYR 32 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.93 1azjA5 TYR 32 HD2 -0.02 0.05 0.11 -0.04 7.15 7.25 1azjA5 TYR 32 HE2 -0.02 0.07 0.07 -0.04 6.85 6.94 1azjA5 SER 33 H -0.71 0.08 -0.04 -0.55 8.46 7.24 1azjA5 SER 33 HA 0.03 0.16 0.13 -0.75 4.49 4.06 1azjA5 SER 33 HB2 0.03 0.13 -0.10 -0.04 3.95 3.97 1azjA5 SER 33 HB3 -0.04 -0.03 0.30 -0.04 3.93 4.11 1azjA5 GLN 34 H -0.48 0.24 0.20 -0.55 8.47 7.88 1azjA5 GLN 34 HA -0.37 0.04 0.62 -0.75 4.36 3.90 1azjA5 GLN 34 HB2 -1.17 -0.04 0.01 -0.04 2.15 0.91 1azjA5 GLN 34 HB3 -0.44 -0.00 0.06 -0.04 2.02 1.59 1azjA5 GLN 34 HG2 -0.22 -0.06 -0.23 -0.04 2.40 1.84 1azjA5 GLN 34 HG3 -0.25 0.13 -0.23 -0.04 2.39 2.00 1azjA5 GLN 34 HE21 0.05 0.37 0.06 -0.04 6.97 7.41 1azjA5 GLN 34 HE22 0.27 -0.06 0.01 -0.04 7.69 7.87 1azjA5 CYS 35 H -0.17 0.64 0.04 -0.55 8.50 8.46 1azjA5 CYS 35 HA -0.14 0.23 0.52 -0.75 4.58 4.44 1azjA5 CYS 35 HB2 -0.07 0.06 0.10 -0.04 2.97 3.02 1azjA5 CYS 35 HB3 -0.13 -0.07 -0.13 -0.04 2.97 2.60 1azjA5 LEU 36 H -0.15 0.49 0.21 -0.55 8.37 8.37 1azjA5 LEU 36 HA -0.23 0.18 0.54 -0.75 4.35 4.09 1azjA5 LEU 36 HB2 -0.07 0.01 0.12 -0.04 1.64 1.66 1azjA5 LEU 36 HB3 -0.07 0.05 0.10 -0.04 1.64 1.68 1azjA5 LEU 36 HG -0.16 -0.04 -0.16 -0.04 1.64 1.23 1azjA5 LEU 36 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1azjA5 LEU 36 HD23 -0.80 0.03 -0.11 -0.04 0.89 -0.02