============================================================================= 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 -1.175 -7.599 -0.858 -99.200 -91.000 TYR 13 0.840 -2.693 7.443 2.074 -99.200 -91.000 TYR 31 0.840 3.016 8.338 10.405 -99.200 -91.000 TYR 32 0.840 3.373 6.043 0.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA12 THR 1 HA 0.04 0.08 0.35 -0.75 4.39 4.11 1azhA12 THR 1 HB 0.02 -0.10 -0.02 -0.04 4.32 4.17 1azhA12 THR 1 HG23 0.03 0.04 -0.09 -0.04 1.22 1.15 1azhA12 GLN 2 H 0.02 0.12 -0.03 -0.55 8.47 8.04 1azhA12 GLN 2 HA 0.03 0.10 0.62 -0.75 4.36 4.35 1azhA12 GLN 2 HB2 0.02 -0.01 0.17 -0.04 2.15 2.28 1azhA12 GLN 2 HB3 0.01 0.00 0.10 -0.04 2.02 2.10 1azhA12 GLN 2 HG2 0.02 -0.04 -0.09 -0.04 2.40 2.25 1azhA12 GLN 2 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 1azhA12 GLN 2 HE21 0.03 0.10 -0.50 -0.04 6.97 6.56 1azhA12 GLN 2 HE22 0.02 -0.01 -0.12 -0.04 7.69 7.54 1azhA12 SER 3 H 0.04 0.46 -0.33 -0.55 8.46 8.09 1azhA12 SER 3 HA 0.02 -0.00 0.31 -0.75 4.49 4.06 1azhA12 SER 3 HB2 0.03 0.12 0.33 -0.04 3.95 4.39 1azhA12 SER 3 HB3 0.04 0.00 -0.13 -0.04 3.93 3.80 1azhA12 HIS 4 H 0.11 0.16 0.05 -0.55 8.41 8.19 1azhA12 HIS 4 HA 0.01 0.18 0.65 -0.75 4.63 4.71 1azhA12 HIS 4 HB2 0.01 0.02 0.08 -0.04 3.26 3.33 1azhA12 HIS 4 HB3 0.01 -0.04 0.10 -0.04 3.20 3.22 1azhA12 HIS 4 HD2 0.01 0.08 -0.02 -0.04 6.97 6.99 1azhA12 HIS 4 HE1 0.02 0.10 -0.04 -0.04 7.75 7.79 1azhA12 ALA 5 H 0.82 0.09 0.13 -0.55 8.40 8.90 1azhA12 ALA 5 HA 0.06 0.35 0.88 -0.75 4.34 4.88 1azhA12 ALA 5 HB3 0.10 0.07 0.04 -0.04 1.41 1.58 1azhA12 GLY 6 H 0.06 0.70 0.11 -0.55 8.43 8.75 1azhA12 GLY 6 HA2 0.03 0.00 0.62 -0.51 4.01 4.15 1azhA12 GLY 6 HA3 0.05 -0.19 0.28 -0.51 4.01 3.65 1azhA12 GLN 7 H 0.10 -0.04 0.09 -0.55 8.47 8.07 1azhA12 GLN 7 HA 0.13 0.17 0.21 -0.75 4.36 4.11 1azhA12 GLN 7 HB2 0.17 -0.11 0.18 -0.04 2.15 2.35 1azhA12 GLN 7 HB3 0.12 0.04 0.34 -0.04 2.02 2.48 1azhA12 GLN 7 HG2 0.20 0.09 0.15 -0.04 2.40 2.80 1azhA12 GLN 7 HG3 0.09 0.12 0.12 -0.04 2.39 2.67 1azhA12 GLN 7 HE21 -0.81 -0.03 0.06 -0.04 6.97 6.15 1azhA12 GLN 7 HE22 -1.51 -0.05 0.00 -0.04 7.69 6.10 1azhA12 CYS 8 H 0.12 0.44 0.36 -0.55 8.50 8.88 1azhA12 CYS 8 HA 0.07 0.01 0.33 -0.75 4.58 4.23 1azhA12 CYS 8 HB2 0.08 -0.05 -0.11 -0.04 2.97 2.84 1azhA12 CYS 8 HB3 0.04 0.04 0.00 -0.04 2.97 3.02 1azhA12 GLY 9 H 0.11 0.01 -0.55 -0.55 8.43 7.45 1azhA12 GLY 9 HA2 0.16 0.02 0.38 -0.51 4.01 4.06 1azhA12 GLY 9 HA3 0.05 0.03 0.87 -0.51 4.01 4.45 1azhA12 GLY 10 H 0.16 0.14 0.09 -0.55 8.43 8.26 1azhA12 GLY 10 HA2 0.04 0.11 0.58 -0.51 4.01 4.24 1azhA12 GLY 10 HA3 0.05 -0.05 0.34 -0.51 4.01 3.84 1azhA12 ILE 11 H -0.02 0.23 0.16 -0.55 8.25 8.06 1azhA12 ILE 11 HA -0.00 0.08 0.71 -0.75 4.18 4.22 1azhA12 ILE 11 HB -0.40 -0.01 0.04 -0.04 1.89 1.48 1azhA12 ILE 11 HG12 -0.08 0.01 -0.03 -0.04 1.49 1.35 1azhA12 ILE 11 HG13 -0.11 0.05 0.07 -0.04 1.21 1.18 1azhA12 ILE 11 HG23 -0.12 -0.00 -0.06 -0.04 0.93 0.71 1azhA12 ILE 11 HD13 -0.19 -0.03 -0.02 -0.04 0.88 0.60 1azhA12 GLY 12 H 0.07 0.18 0.14 -0.55 8.43 8.27 1azhA12 GLY 12 HA2 0.09 0.00 0.28 -0.51 4.01 3.87 1azhA12 GLY 12 HA3 0.18 0.03 0.38 -0.51 4.01 4.09 1azhA12 TYR 13 H 0.13 0.22 -0.33 -0.55 8.29 7.76 1azhA12 TYR 13 HA -0.01 0.06 0.55 -0.75 4.56 4.41 1azhA12 TYR 13 HB2 -0.00 0.17 -0.22 -0.04 3.06 2.96 1azhA12 TYR 13 HB3 -0.03 -0.14 -0.02 -0.04 2.98 2.76 1azhA12 TYR 13 HD2 -0.07 -0.04 0.00 -0.04 7.15 7.00 1azhA12 TYR 13 HE2 -0.11 0.06 0.03 -0.04 6.85 6.79 1azhA12 SER 14 H -0.38 0.23 0.16 -0.55 8.46 7.91 1azhA12 SER 14 HA -0.06 0.17 0.83 -0.75 4.49 4.67 1azhA12 SER 14 HB2 -0.07 -0.03 -0.11 -0.04 3.95 3.70 1azhA12 SER 14 HB3 -0.04 -0.00 0.09 -0.04 3.93 3.93 1azhA12 GLY 15 H -0.06 0.17 0.18 -0.55 8.43 8.18 1azhA12 GLY 15 HA2 -0.05 0.03 0.32 -0.51 4.01 3.80 1azhA12 GLY 15 HA3 -0.08 0.13 0.59 -0.51 4.01 4.14 1azhA12 PRO 16 HA -0.01 0.09 0.37 -0.51 4.44 4.38 1azhA12 PRO 16 HB2 -0.02 0.02 0.21 -0.04 2.28 2.45 1azhA12 PRO 16 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1azhA12 PRO 16 HG2 -0.02 0.03 0.08 -0.04 2.03 2.09 1azhA12 PRO 16 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 1azhA12 PRO 16 HD2 -0.05 0.14 0.17 -0.04 3.68 3.90 1azhA12 PRO 16 HD3 -0.04 0.07 0.19 -0.04 3.65 3.83 1azhA12 THR 17 H -0.03 0.74 -0.15 -0.55 8.28 8.29 1azhA12 THR 17 HA 0.01 0.11 0.74 -0.75 4.39 4.50 1azhA12 THR 17 HB -0.13 0.00 -0.17 -0.04 4.32 3.98 1azhA12 THR 17 HG23 -0.37 0.01 -0.18 -0.04 1.22 0.65 1azhA12 VAL 18 H 0.03 0.21 -0.09 -0.55 8.24 7.84 1azhA12 VAL 18 HA 0.08 0.14 0.71 -0.75 4.13 4.31 1azhA12 VAL 18 HB 0.04 0.10 -0.26 -0.04 2.12 1.95 1azhA12 VAL 18 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 1azhA12 VAL 18 HG23 0.06 0.05 -0.18 -0.04 0.95 0.83 1azhA12 CYS 19 H 0.06 0.03 0.17 -0.55 8.50 8.22 1azhA12 CYS 19 HA 0.04 0.21 0.76 -0.75 4.58 4.84 1azhA12 CYS 19 HB2 0.06 0.12 -0.05 -0.04 2.97 3.06 1azhA12 CYS 19 HB3 0.07 -0.20 0.08 -0.04 2.97 2.88 1azhA12 ALA 20 H 0.03 0.11 0.12 -0.55 8.40 8.10 1azhA12 ALA 20 HA 0.02 0.08 0.23 -0.75 4.34 3.91 1azhA12 ALA 20 HB3 0.01 0.04 0.18 -0.04 1.41 1.60 1azhA12 SER 21 H 0.00 0.12 0.13 -0.55 8.46 8.16 1azhA12 SER 21 HA -0.01 0.27 0.79 -0.75 4.49 4.78 1azhA12 SER 21 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1azhA12 SER 21 HB3 -0.01 -0.03 -0.05 -0.04 3.93 3.80 1azhA12 GLY 22 H -0.08 0.24 -0.11 -0.55 8.43 7.93 1azhA12 GLY 22 HA2 -0.05 0.17 0.33 -0.51 4.01 3.95 1azhA12 GLY 22 HA3 -0.08 -0.12 0.27 -0.51 4.01 3.57 1azhA12 THR 23 H -0.31 0.27 0.04 -0.55 8.28 7.73 1azhA12 THR 23 HA -0.91 0.05 0.29 -0.75 4.39 3.06 1azhA12 THR 23 HB -0.08 0.15 0.42 -0.04 4.32 4.77 1azhA12 THR 23 HG23 0.07 -0.01 0.12 -0.04 1.22 1.36 1azhA12 THR 24 H -0.35 0.06 -0.01 -0.55 8.28 7.42 1azhA12 THR 24 HA -0.03 0.24 0.45 -0.75 4.39 4.30 1azhA12 THR 24 HB -0.03 0.03 -0.05 -0.04 4.32 4.23 1azhA12 THR 24 HG23 -0.05 0.07 -0.35 -0.04 1.22 0.84 1azhA12 CYS 25 H 0.16 0.23 0.08 -0.55 8.50 8.42 1azhA12 CYS 25 HA 0.10 0.03 0.57 -0.75 4.58 4.52 1azhA12 CYS 25 HB2 0.21 0.01 0.11 -0.04 2.97 3.26 1azhA12 CYS 25 HB3 0.08 0.03 0.09 -0.04 2.97 3.14 1azhA12 GLN 26 H 0.06 0.04 0.20 -0.55 8.47 8.23 1azhA12 GLN 26 HA 0.02 0.19 0.63 -0.75 4.36 4.45 1azhA12 GLN 26 HB2 0.01 0.14 -0.48 -0.04 2.15 1.77 1azhA12 GLN 26 HB3 0.02 -0.22 -0.01 -0.04 2.02 1.76 1azhA12 GLN 26 HG2 -0.02 -0.00 -0.10 -0.04 2.40 2.24 1azhA12 GLN 26 HG3 -0.02 0.00 -0.12 -0.04 2.39 2.22 1azhA12 GLN 26 HE21 0.00 0.04 -0.13 -0.04 6.97 6.84 1azhA12 GLN 26 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 1azhA12 VAL 27 H -0.00 0.18 0.03 -0.55 8.24 7.90 1azhA12 VAL 27 HA 0.02 0.25 0.56 -0.75 4.13 4.20 1azhA12 VAL 27 HB -0.00 0.07 -0.16 -0.04 2.12 1.98 1azhA12 VAL 27 HG13 -0.01 -0.00 0.00 -0.04 0.97 0.93 1azhA12 VAL 27 HG23 -0.01 0.01 -0.43 -0.04 0.95 0.49 1azhA12 LEU 28 H -0.01 0.72 0.20 -0.55 8.37 8.72 1azhA12 LEU 28 HA -0.06 0.10 0.75 -0.75 4.35 4.38 1azhA12 LEU 28 HB2 -0.26 0.08 0.16 -0.04 1.64 1.57 1azhA12 LEU 28 HB3 -0.19 0.01 0.01 -0.04 1.64 1.43 1azhA12 LEU 28 HG -0.14 0.03 0.04 -0.04 1.64 1.52 1azhA12 LEU 28 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.63 1azhA12 LEU 28 HD23 -0.41 0.00 -0.04 -0.04 0.89 0.40 1azhA12 ASN 29 H 0.04 0.27 0.19 -0.55 8.53 8.48 1azhA12 ASN 29 HA 0.03 0.22 0.17 -0.75 4.76 4.42 1azhA12 ASN 29 HB2 0.11 0.03 0.14 -0.04 2.88 3.12 1azhA12 ASN 29 HB3 0.05 0.11 0.09 -0.04 2.79 3.00 1azhA12 ASN 29 HD21 0.06 0.04 -0.11 -0.04 7.03 6.98 1azhA12 ASN 29 HD22 0.22 0.04 -0.07 -0.04 7.74 7.89 1azhA12 PRO 30 HA -0.07 0.10 0.31 -0.51 4.44 4.27 1azhA12 PRO 30 HB2 -0.40 0.06 0.02 -0.04 2.28 1.91 1azhA12 PRO 30 HB3 -0.11 0.05 0.10 -0.04 2.02 2.02 1azhA12 PRO 30 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 1azhA12 PRO 30 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 1azhA12 PRO 30 HD2 0.09 0.12 0.19 -0.04 3.68 4.04 1azhA12 PRO 30 HD3 0.02 0.18 0.10 -0.04 3.65 3.90 1azhA12 TYR 31 H 0.15 0.08 -0.28 -0.55 8.29 7.69 1azhA12 TYR 31 HA 0.02 0.12 0.66 -0.75 4.56 4.61 1azhA12 TYR 31 HB2 0.00 -0.05 0.03 -0.04 3.06 3.00 1azhA12 TYR 31 HB3 -0.01 0.15 0.15 -0.04 2.98 3.23 1azhA12 TYR 31 HD2 0.02 0.10 0.00 -0.04 7.15 7.23 1azhA12 TYR 31 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.78 1azhA12 TYR 32 H 0.14 0.49 -0.33 -0.55 8.29 8.03 1azhA12 TYR 32 HA -0.09 0.19 0.85 -0.75 4.56 4.76 1azhA12 TYR 32 HB2 -0.06 0.01 -0.19 -0.04 3.06 2.78 1azhA12 TYR 32 HB3 -0.03 -0.19 0.15 -0.04 2.98 2.86 1azhA12 TYR 32 HD2 -0.08 0.03 -0.33 -0.04 7.15 6.74 1azhA12 TYR 32 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.66 1azhA12 SER 33 H 0.13 0.18 0.08 -0.55 8.46 8.31 1azhA12 SER 33 HA 0.10 0.04 0.61 -0.75 4.49 4.49 1azhA12 SER 33 HB2 0.07 0.22 0.17 -0.04 3.95 4.37 1azhA12 SER 33 HB3 0.10 -0.03 0.05 -0.04 3.93 4.00 1azhA12 GLN 34 H 0.07 0.08 -0.02 -0.55 8.47 8.06 1azhA12 GLN 34 HA 0.23 0.18 0.66 -0.75 4.36 4.68 1azhA12 GLN 34 HB2 -0.10 0.04 -0.26 -0.04 2.15 1.79 1azhA12 GLN 34 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 1azhA12 GLN 34 HG2 0.02 0.01 -0.01 -0.04 2.40 2.37 1azhA12 GLN 34 HG3 0.15 0.04 -0.05 -0.04 2.39 2.48 1azhA12 GLN 34 HE21 -0.12 0.02 -0.06 -0.04 6.97 6.77 1azhA12 GLN 34 HE22 -0.24 0.02 -0.04 -0.04 7.69 7.39 1azhA12 CYS 35 H 0.01 0.17 -0.11 -0.55 8.50 8.03 1azhA12 CYS 35 HA -0.00 0.10 0.62 -0.75 4.58 4.55 1azhA12 CYS 35 HB2 0.06 -0.09 -0.43 -0.04 2.97 2.47 1azhA12 CYS 35 HB3 0.03 0.05 -0.01 -0.04 2.97 3.00 1azhA12 LEU 36 H -0.04 0.12 -0.01 -0.55 8.37 7.90 1azhA12 LEU 36 HA -0.02 0.23 0.59 -0.75 4.35 4.38 1azhA12 LEU 36 HB2 -0.03 0.04 0.01 -0.04 1.64 1.61 1azhA12 LEU 36 HB3 -0.03 0.07 0.02 -0.04 1.64 1.66 1azhA12 LEU 36 HG -0.03 0.06 -0.07 -0.04 1.64 1.56 1azhA12 LEU 36 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.62 1azhA12 LEU 36 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71