============================================================================= 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 8.802-126.345 6.596 -99.200 -91.000 TYR 5 0.840 4.336-127.031 9.079 -99.200 -91.000 TYR 13 0.840 -3.113-117.765 -0.444 -99.200 -91.000 TYR 32 0.840 -2.800-127.662 2.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azjA17 THR 1 HA 0.01 0.00 0.17 -0.75 4.39 3.82 1azjA17 THR 1 HB -0.00 0.03 -0.44 -0.04 4.32 3.86 1azjA17 THR 1 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1azjA17 GLN 2 H 0.00 0.67 0.09 -0.55 8.47 8.69 1azjA17 GLN 2 HA 0.02 0.03 0.60 -0.75 4.36 4.25 1azjA17 GLN 2 HB2 0.01 0.23 0.04 -0.04 2.15 2.39 1azjA17 GLN 2 HB3 -0.01 -0.15 -0.15 -0.04 2.02 1.67 1azjA17 GLN 2 HG2 -0.02 -0.06 -0.18 -0.04 2.40 2.10 1azjA17 GLN 2 HG3 0.00 0.06 -0.07 -0.04 2.39 2.34 1azjA17 GLN 2 HE21 0.06 0.44 0.00 -0.04 6.97 7.43 1azjA17 GLN 2 HE22 0.08 -0.07 -0.02 -0.04 7.69 7.64 1azjA17 SER 3 H 0.03 0.10 0.13 -0.55 8.46 8.17 1azjA17 SER 3 HA 0.05 0.07 0.52 -0.75 4.49 4.37 1azjA17 SER 3 HB2 0.06 -0.00 0.03 -0.04 3.95 3.99 1azjA17 SER 3 HB3 0.08 0.03 0.07 -0.04 3.93 4.07 1azjA17 HIS 4 H 0.15 0.10 0.15 -0.55 8.41 8.27 1azjA17 HIS 4 HA -0.02 0.09 0.54 -0.75 4.63 4.48 1azjA17 HIS 4 HB2 0.05 -0.00 0.17 -0.04 3.26 3.44 1azjA17 HIS 4 HB3 0.14 0.00 0.09 -0.04 3.20 3.39 1azjA17 HIS 4 HD2 -0.38 0.03 0.17 -0.04 6.97 6.74 1azjA17 HIS 4 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 1azjA17 TYR 5 H 0.09 0.56 0.30 -0.55 8.29 8.69 1azjA17 TYR 5 HA 0.08 -0.04 0.27 -0.75 4.56 4.11 1azjA17 TYR 5 HB2 0.02 0.18 0.08 -0.04 3.06 3.30 1azjA17 TYR 5 HB3 0.03 -0.04 0.19 -0.04 2.98 3.13 1azjA17 TYR 5 HD2 -0.08 -0.01 -0.15 -0.04 7.15 6.87 1azjA17 TYR 5 HE2 -0.19 -0.01 -0.02 -0.04 6.85 6.59 1azjA17 GLY 6 H 0.03 0.17 0.01 -0.55 8.43 8.10 1azjA17 GLY 6 HA2 0.02 0.14 0.71 -0.51 4.01 4.36 1azjA17 GLY 6 HA3 0.01 0.10 0.26 -0.51 4.01 3.88 1azjA17 GLN 7 H -0.11 0.22 0.02 -0.55 8.47 8.05 1azjA17 GLN 7 HA -0.36 0.00 0.33 -0.75 4.36 3.57 1azjA17 GLN 7 HB2 -0.24 -0.00 0.04 -0.04 2.15 1.91 1azjA17 GLN 7 HB3 -0.49 0.05 0.14 -0.04 2.02 1.68 1azjA17 GLN 7 HG2 -0.77 -0.12 -0.00 -0.04 2.40 1.47 1azjA17 GLN 7 HG3 -0.56 -0.06 -0.14 -0.04 2.39 1.59 1azjA17 GLN 7 HE21 -0.22 -0.03 0.07 -0.04 6.97 6.75 1azjA17 GLN 7 HE22 -0.02 0.10 0.09 -0.04 7.69 7.82 1azjA17 CYS 8 H -0.21 0.35 0.49 -0.55 8.50 8.58 1azjA17 CYS 8 HA -0.06 0.03 0.19 -0.75 4.58 3.99 1azjA17 CYS 8 HB2 -0.10 -0.02 -0.00 -0.04 2.97 2.81 1azjA17 CYS 8 HB3 -0.15 -0.03 -0.16 -0.04 2.97 2.59 1azjA17 GLY 9 H -0.27 0.51 -0.19 -0.55 8.43 7.93 1azjA17 GLY 9 HA2 0.13 0.12 0.57 -0.51 4.01 4.32 1azjA17 GLY 9 HA3 -0.01 0.02 0.16 -0.51 4.01 3.66 1azjA17 GLY 10 H -0.36 0.20 -0.13 -0.55 8.43 7.60 1azjA17 GLY 10 HA2 -0.04 0.22 0.20 -0.51 4.01 3.87 1azjA17 GLY 10 HA3 -0.09 0.01 0.27 -0.51 4.01 3.69 1azjA17 ILE 11 H 0.05 0.51 -0.05 -0.55 8.25 8.21 1azjA17 ILE 11 HA 0.11 0.08 0.19 -0.75 4.18 3.80 1azjA17 ILE 11 HB 0.03 -0.02 0.12 -0.04 1.89 1.99 1azjA17 ILE 11 HG12 0.05 -0.02 0.01 -0.04 1.49 1.49 1azjA17 ILE 11 HG13 0.05 0.21 0.08 -0.04 1.21 1.50 1azjA17 ILE 11 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1azjA17 ILE 11 HD13 0.02 -0.02 0.04 -0.04 0.88 0.87 1azjA17 GLY 12 H 0.06 0.54 0.09 -0.55 8.43 8.57 1azjA17 GLY 12 HA2 0.03 -0.07 0.47 -0.51 4.01 3.93 1azjA17 GLY 12 HA3 0.06 0.09 0.37 -0.51 4.01 4.02 1azjA17 TYR 13 H 0.18 0.72 0.12 -0.55 8.29 8.76 1azjA17 TYR 13 HA -0.00 0.07 0.69 -0.75 4.56 4.56 1azjA17 TYR 13 HB2 -0.00 -0.03 0.13 -0.04 3.06 3.11 1azjA17 TYR 13 HB3 -0.02 0.19 0.09 -0.04 2.98 3.20 1azjA17 TYR 13 HD2 -0.02 -0.07 -0.30 -0.04 7.15 6.72 1azjA17 TYR 13 HE2 -0.02 0.03 -0.22 -0.04 6.85 6.60 1azjA17 SER 14 H -0.80 0.27 0.12 -0.55 8.46 7.50 1azjA17 SER 14 HA -0.52 0.08 0.25 -0.75 4.49 3.56 1azjA17 SER 14 HB2 -0.18 -0.01 0.10 -0.04 3.95 3.81 1azjA17 SER 14 HB3 -0.16 0.09 -0.04 -0.04 3.93 3.77 1azjA17 GLY 15 H -0.26 0.24 0.14 -0.55 8.43 8.00 1azjA17 GLY 15 HA2 -0.12 0.03 0.27 -0.51 4.01 3.67 1azjA17 GLY 15 HA3 -0.12 0.14 0.49 -0.51 4.01 4.01 1azjA17 PRO 16 HA 0.02 0.08 0.41 -0.51 4.44 4.44 1azjA17 PRO 16 HB2 0.04 0.00 0.16 -0.04 2.28 2.44 1azjA17 PRO 16 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 1azjA17 PRO 16 HG2 0.03 0.05 0.06 -0.04 2.03 2.14 1azjA17 PRO 16 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 1azjA17 PRO 16 HD2 0.11 0.11 0.11 -0.04 3.68 3.97 1azjA17 PRO 16 HD3 0.02 0.11 0.19 -0.04 3.65 3.94 1azjA17 THR 17 H 0.05 0.43 0.38 -0.55 8.28 8.59 1azjA17 THR 17 HA 0.07 0.23 0.18 -0.75 4.39 4.12 1azjA17 THR 17 HB 0.04 -0.04 0.16 -0.04 4.32 4.45 1azjA17 THR 17 HG23 0.11 0.01 0.13 -0.04 1.22 1.43 1azjA17 VAL 18 H 0.02 0.54 -0.21 -0.55 8.24 8.04 1azjA17 VAL 18 HA -0.01 0.11 0.87 -0.75 4.13 4.35 1azjA17 VAL 18 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 1azjA17 VAL 18 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.90 1azjA17 VAL 18 HG23 0.00 0.00 -0.27 -0.04 0.95 0.65 1azjA17 CYS 19 H -0.03 0.08 0.06 -0.55 8.50 8.07 1azjA17 CYS 19 HA -0.03 0.09 0.41 -0.75 4.58 4.30 1azjA17 CYS 19 HB2 -0.05 0.01 -0.04 -0.04 2.97 2.85 1azjA17 CYS 19 HB3 -0.07 0.07 -0.06 -0.04 2.97 2.86 1azjA17 ALA 20 H -0.02 0.38 0.18 -0.55 8.40 8.39 1azjA17 ALA 20 HA -0.01 0.06 0.60 -0.75 4.34 4.23 1azjA17 ALA 20 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1azjA17 SER 21 H -0.02 0.05 0.10 -0.55 8.46 8.04 1azjA17 SER 21 HA -0.03 0.28 0.62 -0.75 4.49 4.61 1azjA17 SER 21 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 1azjA17 SER 21 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1azjA17 GLY 22 H -0.03 0.13 0.06 -0.55 8.43 8.05 1azjA17 GLY 22 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 1azjA17 GLY 22 HA3 -0.03 0.06 0.62 -0.51 4.01 4.15 1azjA17 THR 23 H -0.12 0.51 -0.36 -0.55 8.28 7.76 1azjA17 THR 23 HA -0.15 0.14 0.55 -0.75 4.39 4.19 1azjA17 THR 23 HB -0.54 -0.06 -0.01 -0.04 4.32 3.67 1azjA17 THR 23 HG23 -0.33 0.01 -0.07 -0.04 1.22 0.79 1azjA17 THR 24 H -0.13 0.78 0.16 -0.55 8.28 8.54 1azjA17 THR 24 HA -0.06 0.15 0.65 -0.75 4.39 4.38 1azjA17 THR 24 HB -0.04 -0.00 -0.05 -0.04 4.32 4.18 1azjA17 THR 24 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.02 1azjA17 CYS 25 H -0.05 0.20 0.05 -0.55 8.50 8.15 1azjA17 CYS 25 HA -0.09 0.04 0.41 -0.75 4.58 4.18 1azjA17 CYS 25 HB2 -0.05 -0.01 0.08 -0.04 2.97 2.94 1azjA17 CYS 25 HB3 -0.04 0.03 0.17 -0.04 2.97 3.08 1azjA17 GLN 26 H -0.07 0.53 0.21 -0.55 8.47 8.59 1azjA17 GLN 26 HA -0.01 0.06 0.20 -0.75 4.36 3.85 1azjA17 GLN 26 HB2 0.01 0.07 0.16 -0.04 2.15 2.34 1azjA17 GLN 26 HB3 0.06 -0.01 -0.02 -0.04 2.02 2.01 1azjA17 GLN 26 HG2 -0.04 0.02 0.06 -0.04 2.40 2.40 1azjA17 GLN 26 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.34 1azjA17 GLN 26 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1azjA17 GLN 26 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1azjA17 VAL 27 H 0.03 0.14 0.08 -0.55 8.24 7.94 1azjA17 VAL 27 HA 0.09 0.25 0.84 -0.75 4.13 4.55 1azjA17 VAL 27 HB 0.01 0.13 -0.16 -0.04 2.12 2.06 1azjA17 VAL 27 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 1azjA17 VAL 27 HG23 0.03 0.01 -0.22 -0.04 0.95 0.74 1azjA17 LEU 28 H 0.26 0.22 0.07 -0.55 8.37 8.38 1azjA17 LEU 28 HA 0.01 0.14 0.78 -0.75 4.35 4.53 1azjA17 LEU 28 HB2 -0.09 -0.02 0.10 -0.04 1.64 1.59 1azjA17 LEU 28 HB3 -0.10 0.03 0.01 -0.04 1.64 1.53 1azjA17 LEU 28 HG -0.00 -0.08 -0.12 -0.04 1.64 1.40 1azjA17 LEU 28 HD13 -0.67 0.00 -0.05 -0.04 0.93 0.16 1azjA17 LEU 28 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.79 1azjA17 ASN 29 H 0.13 0.23 0.19 -0.55 8.53 8.53 1azjA17 ASN 29 HA 0.03 0.18 0.40 -0.75 4.76 4.62 1azjA17 ASN 29 HB2 0.04 -0.11 -0.04 -0.04 2.88 2.74 1azjA17 ASN 29 HB3 0.02 0.07 0.14 -0.04 2.79 2.99 1azjA17 ASN 29 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.91 1azjA17 ASN 29 HD22 -0.04 0.05 -0.12 -0.04 7.74 7.58 1azjA17 PRO 30 HA 0.03 0.12 0.31 -0.51 4.44 4.39 1azjA17 PRO 30 HB2 0.03 0.10 0.03 -0.04 2.28 2.39 1azjA17 PRO 30 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1azjA17 PRO 30 HG2 0.03 -0.01 0.11 -0.04 2.03 2.11 1azjA17 PRO 30 HG3 0.02 0.07 0.09 -0.04 2.03 2.16 1azjA17 PRO 30 HD2 0.03 0.10 0.22 -0.04 3.68 3.98 1azjA17 PRO 30 HD3 0.02 0.16 0.15 -0.04 3.65 3.95 1azjA17 ALA 31 H 0.05 0.05 -0.21 -0.55 8.40 7.74 1azjA17 ALA 31 HA 0.05 0.16 0.34 -0.75 4.34 4.13 1azjA17 ALA 31 HB3 0.06 -0.01 0.01 -0.04 1.41 1.42 1azjA17 TYR 32 H 0.12 0.58 -0.37 -0.55 8.29 8.08 1azjA17 TYR 32 HA -0.04 0.07 0.77 -0.75 4.56 4.61 1azjA17 TYR 32 HB2 -0.02 0.03 -0.11 -0.04 3.06 2.93 1azjA17 TYR 32 HB3 -0.02 -0.10 0.09 -0.04 2.98 2.92 1azjA17 TYR 32 HD2 -0.03 -0.06 -0.16 -0.04 7.15 6.85 1azjA17 TYR 32 HE2 -0.03 0.00 -0.14 -0.04 6.85 6.64 1azjA17 SER 33 H -0.71 0.10 -0.05 -0.55 8.46 7.25 1azjA17 SER 33 HA -0.40 0.14 0.33 -0.75 4.49 3.81 1azjA17 SER 33 HB2 -0.10 0.24 0.14 -0.04 3.95 4.19 1azjA17 SER 33 HB3 -0.15 0.03 -0.67 -0.04 3.93 3.10 1azjA17 GLN 34 H -0.38 0.26 0.05 -0.55 8.47 7.85 1azjA17 GLN 34 HA -0.28 0.10 0.82 -0.75 4.36 4.24 1azjA17 GLN 34 HB2 -0.49 -0.02 -0.26 -0.04 2.15 1.34 1azjA17 GLN 34 HB3 -0.10 0.00 -0.12 -0.04 2.02 1.77 1azjA17 GLN 34 HG2 -0.09 0.06 -0.31 -0.04 2.40 2.02 1azjA17 GLN 34 HG3 -0.09 -0.01 -0.45 -0.04 2.39 1.79 1azjA17 GLN 34 HE21 0.05 -0.01 -0.13 -0.04 6.97 6.83 1azjA17 GLN 34 HE22 0.26 0.05 -0.10 -0.04 7.69 7.87 1azjA17 CYS 35 H -0.12 0.53 0.24 -0.55 8.50 8.61 1azjA17 CYS 35 HA -0.13 0.22 0.55 -0.75 4.58 4.47 1azjA17 CYS 35 HB2 -0.05 -0.07 0.26 -0.04 2.97 3.07 1azjA17 CYS 35 HB3 -0.13 0.02 -0.05 -0.04 2.97 2.77 1azjA17 LEU 36 H -0.13 0.64 0.43 -0.55 8.37 8.77 1azjA17 LEU 36 HA -0.21 0.12 0.37 -0.75 4.35 3.88 1azjA17 LEU 36 HB2 -0.05 0.03 0.03 -0.04 1.64 1.61 1azjA17 LEU 36 HB3 -0.07 0.03 0.06 -0.04 1.64 1.62 1azjA17 LEU 36 HG -0.17 -0.08 -0.52 -0.04 1.64 0.82 1azjA17 LEU 36 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 1azjA17 LEU 36 HD23 -0.57 0.03 0.07 -0.04 0.89 0.38