============================================================================= 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 -7.046 -9.669 -5.554 -99.200 -91.000 TYR 13 0.840 -5.628 5.726 0.951 -99.200 -91.000 TYR 31 0.840 1.680 10.053 9.955 -99.200 -91.000 TYR 32 0.840 2.365 5.843 0.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA13 THR 1 HA 0.09 -0.02 0.14 -0.75 4.39 3.85 1azhA13 THR 1 HB 0.05 -0.09 0.13 -0.04 4.32 4.38 1azhA13 THR 1 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 1azhA13 GLN 2 H 0.05 0.10 0.08 -0.55 8.47 8.16 1azhA13 GLN 2 HA 0.03 0.17 0.56 -0.75 4.36 4.37 1azhA13 GLN 2 HB2 0.02 -0.05 0.10 -0.04 2.15 2.18 1azhA13 GLN 2 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 1azhA13 GLN 2 HG2 0.01 -0.02 0.04 -0.04 2.40 2.40 1azhA13 GLN 2 HG3 0.01 0.22 0.07 -0.04 2.39 2.65 1azhA13 GLN 2 HE21 0.01 0.10 -0.10 -0.04 6.97 6.94 1azhA13 GLN 2 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.58 1azhA13 SER 3 H 0.04 0.04 -0.18 -0.55 8.46 7.81 1azhA13 SER 3 HA -0.03 0.07 0.45 -0.75 4.49 4.22 1azhA13 SER 3 HB2 -0.11 -0.01 0.11 -0.04 3.95 3.90 1azhA13 SER 3 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 1azhA13 HIS 4 H 0.10 0.39 -0.89 -0.55 8.41 7.46 1azhA13 HIS 4 HA 0.00 0.09 0.52 -0.75 4.63 4.48 1azhA13 HIS 4 HB2 -0.00 0.13 -0.07 -0.04 3.26 3.28 1azhA13 HIS 4 HB3 0.00 -0.12 -0.00 -0.04 3.20 3.03 1azhA13 HIS 4 HD2 0.00 -0.04 0.01 -0.04 6.97 6.89 1azhA13 HIS 4 HE1 0.00 -0.05 -0.07 -0.04 7.75 7.59 1azhA13 ALA 5 H 0.12 0.11 0.03 -0.55 8.40 8.12 1azhA13 ALA 5 HA 0.03 0.21 0.30 -0.75 4.34 4.12 1azhA13 ALA 5 HB3 0.03 0.00 0.11 -0.04 1.41 1.52 1azhA13 GLY 6 H 0.02 0.48 0.12 -0.55 8.43 8.51 1azhA13 GLY 6 HA2 0.01 -0.07 0.75 -0.51 4.01 4.19 1azhA13 GLY 6 HA3 0.01 0.15 0.35 -0.51 4.01 4.01 1azhA13 GLN 7 H -0.02 0.56 0.21 -0.55 8.47 8.67 1azhA13 GLN 7 HA -0.01 0.19 0.70 -0.75 4.36 4.48 1azhA13 GLN 7 HB2 -0.09 -0.08 0.22 -0.04 2.15 2.15 1azhA13 GLN 7 HB3 -0.14 -0.19 0.31 -0.04 2.02 1.96 1azhA13 GLN 7 HG2 -0.31 0.22 -0.05 -0.04 2.40 2.22 1azhA13 GLN 7 HG3 -0.19 0.21 0.07 -0.04 2.39 2.43 1azhA13 GLN 7 HE21 -0.80 0.10 0.04 -0.04 6.97 6.27 1azhA13 GLN 7 HE22 -1.04 -0.03 0.04 -0.04 7.69 6.62 1azhA13 CYS 8 H -0.00 0.33 0.14 -0.55 8.50 8.43 1azhA13 CYS 8 HA 0.00 -0.01 0.38 -0.75 4.58 4.20 1azhA13 CYS 8 HB2 0.01 0.03 -0.02 -0.04 2.97 2.95 1azhA13 CYS 8 HB3 0.01 -0.05 0.00 -0.04 2.97 2.90 1azhA13 GLY 9 H -0.02 0.08 -0.12 -0.55 8.43 7.82 1azhA13 GLY 9 HA2 -0.02 0.06 0.44 -0.51 4.01 3.99 1azhA13 GLY 9 HA3 0.02 0.02 0.74 -0.51 4.01 4.28 1azhA13 GLY 10 H 0.01 0.14 0.08 -0.55 8.43 8.11 1azhA13 GLY 10 HA2 0.03 0.17 0.55 -0.51 4.01 4.26 1azhA13 GLY 10 HA3 0.06 -0.09 0.13 -0.51 4.01 3.60 1azhA13 ILE 11 H 0.01 0.19 -0.01 -0.55 8.25 7.89 1azhA13 ILE 11 HA -0.07 0.15 0.68 -0.75 4.18 4.19 1azhA13 ILE 11 HB -0.27 -0.03 0.07 -0.04 1.89 1.62 1azhA13 ILE 11 HG12 -0.05 0.08 -0.09 -0.04 1.49 1.39 1azhA13 ILE 11 HG13 -0.00 -0.02 -0.41 -0.04 1.21 0.74 1azhA13 ILE 11 HG23 -0.38 -0.00 -0.07 -0.04 0.93 0.44 1azhA13 ILE 11 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1azhA13 GLY 12 H -0.08 0.20 -0.03 -0.55 8.43 7.97 1azhA13 GLY 12 HA2 -0.07 0.03 0.36 -0.51 4.01 3.81 1azhA13 GLY 12 HA3 -0.08 0.10 0.45 -0.51 4.01 3.97 1azhA13 TYR 13 H 0.06 0.59 -0.18 -0.55 8.29 8.21 1azhA13 TYR 13 HA -0.06 0.11 0.56 -0.75 4.56 4.42 1azhA13 TYR 13 HB2 -0.10 0.05 0.18 -0.04 3.06 3.15 1azhA13 TYR 13 HB3 -0.12 -0.13 0.20 -0.04 2.98 2.89 1azhA13 TYR 13 HD2 -0.08 0.02 -0.14 -0.04 7.15 6.91 1azhA13 TYR 13 HE2 -0.06 0.08 -0.10 -0.04 6.85 6.73 1azhA13 SER 14 H -0.01 0.32 0.04 -0.55 8.46 8.27 1azhA13 SER 14 HA 0.04 0.09 0.55 -0.75 4.49 4.42 1azhA13 SER 14 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.06 1azhA13 SER 14 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 1azhA13 GLY 15 H 0.09 0.22 0.06 -0.55 8.43 8.26 1azhA13 GLY 15 HA2 0.03 0.11 0.31 -0.51 4.01 3.95 1azhA13 GLY 15 HA3 0.07 0.09 0.70 -0.51 4.01 4.35 1azhA13 PRO 16 HA -0.06 0.18 0.53 -0.51 4.44 4.57 1azhA13 PRO 16 HB2 0.00 0.05 0.14 -0.04 2.28 2.43 1azhA13 PRO 16 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1azhA13 PRO 16 HG2 0.02 -0.03 0.03 -0.04 2.03 2.01 1azhA13 PRO 16 HG3 0.01 0.03 -0.09 -0.04 2.03 1.94 1azhA13 PRO 16 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 1azhA13 PRO 16 HD3 0.01 0.11 0.09 -0.04 3.65 3.82 1azhA13 THR 17 H -0.07 0.13 0.11 -0.55 8.28 7.90 1azhA13 THR 17 HA -0.01 0.06 0.50 -0.75 4.39 4.19 1azhA13 THR 17 HB -0.02 0.25 0.04 -0.04 4.32 4.54 1azhA13 THR 17 HG23 -0.81 -0.00 -0.06 -0.04 1.22 0.31 1azhA13 VAL 18 H -0.16 0.13 0.22 -0.55 8.24 7.88 1azhA13 VAL 18 HA -0.02 0.13 0.79 -0.75 4.13 4.28 1azhA13 VAL 18 HB -0.05 -0.03 0.14 -0.04 2.12 2.15 1azhA13 VAL 18 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.95 1azhA13 VAL 18 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 1azhA13 CYS 19 H 0.00 0.10 0.18 -0.55 8.50 8.23 1azhA13 CYS 19 HA 0.01 0.00 0.34 -0.75 4.58 4.18 1azhA13 CYS 19 HB2 0.01 -0.08 -0.29 -0.04 2.97 2.57 1azhA13 CYS 19 HB3 0.00 0.10 0.28 -0.04 2.97 3.31 1azhA13 ALA 20 H 0.00 0.07 0.08 -0.55 8.40 8.01 1azhA13 ALA 20 HA 0.01 0.16 0.52 -0.75 4.34 4.28 1azhA13 ALA 20 HB3 0.00 -0.00 0.07 -0.04 1.41 1.43 1azhA13 SER 21 H -0.01 0.06 -0.03 -0.55 8.46 7.94 1azhA13 SER 21 HA 0.02 0.12 0.02 -0.75 4.49 3.89 1azhA13 SER 21 HB2 -0.11 0.02 -0.12 -0.04 3.95 3.70 1azhA13 SER 21 HB3 -0.07 0.10 -0.01 -0.04 3.93 3.92 1azhA13 GLY 22 H 0.01 0.59 0.48 -0.55 8.43 8.96 1azhA13 GLY 22 HA2 -0.01 0.12 0.77 -0.51 4.01 4.39 1azhA13 GLY 22 HA3 0.00 -0.10 0.34 -0.51 4.01 3.74 1azhA13 THR 23 H 0.01 0.59 0.33 -0.55 8.28 8.66 1azhA13 THR 23 HA 0.02 0.05 0.34 -0.75 4.39 4.05 1azhA13 THR 23 HB 0.01 0.12 0.15 -0.04 4.32 4.55 1azhA13 THR 23 HG23 0.02 -0.02 0.12 -0.04 1.22 1.31 1azhA13 THR 24 H 0.01 0.08 -0.22 -0.55 8.28 7.60 1azhA13 THR 24 HA 0.01 0.18 0.70 -0.75 4.39 4.53 1azhA13 THR 24 HB 0.01 0.01 0.05 -0.04 4.32 4.34 1azhA13 THR 24 HG23 0.00 0.08 -0.10 -0.04 1.22 1.16 1azhA13 CYS 25 H 0.01 0.31 -0.07 -0.55 8.50 8.21 1azhA13 CYS 25 HA 0.02 0.08 0.21 -0.75 4.58 4.15 1azhA13 CYS 25 HB2 0.02 0.03 0.04 -0.04 2.97 3.02 1azhA13 CYS 25 HB3 0.02 0.01 0.16 -0.04 2.97 3.12 1azhA13 GLN 26 H 0.03 0.62 0.31 -0.55 8.47 8.87 1azhA13 GLN 26 HA 0.02 0.16 0.72 -0.75 4.36 4.51 1azhA13 GLN 26 HB2 0.01 0.04 -0.12 -0.04 2.15 2.04 1azhA13 GLN 26 HB3 0.01 -0.01 -0.07 -0.04 2.02 1.91 1azhA13 GLN 26 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 1azhA13 GLN 26 HG3 0.00 0.06 -0.18 -0.04 2.39 2.23 1azhA13 GLN 26 HE21 -0.00 0.39 0.13 -0.04 6.97 7.45 1azhA13 GLN 26 HE22 0.00 -0.02 0.06 -0.04 7.69 7.69 1azhA13 VAL 27 H 0.02 0.18 0.12 -0.55 8.24 8.01 1azhA13 VAL 27 HA 0.05 -0.00 0.60 -0.75 4.13 4.02 1azhA13 VAL 27 HB 0.06 0.11 -0.03 -0.04 2.12 2.22 1azhA13 VAL 27 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 1azhA13 VAL 27 HG23 0.03 0.00 -0.48 -0.04 0.95 0.45 1azhA13 LEU 28 H -0.13 0.12 0.02 -0.55 8.37 7.83 1azhA13 LEU 28 HA -0.09 0.16 0.70 -0.75 4.35 4.37 1azhA13 LEU 28 HB2 -0.45 -0.05 0.16 -0.04 1.64 1.26 1azhA13 LEU 28 HB3 -0.20 0.04 0.06 -0.04 1.64 1.50 1azhA13 LEU 28 HG -0.11 0.05 0.03 -0.04 1.64 1.56 1azhA13 LEU 28 HD13 -0.11 0.01 -0.18 -0.04 0.93 0.61 1azhA13 LEU 28 HD23 -0.23 0.01 -0.00 -0.04 0.89 0.62 1azhA13 ASN 29 H -0.21 0.10 0.10 -0.55 8.53 7.98 1azhA13 ASN 29 HA -0.03 0.25 0.79 -0.75 4.76 5.01 1azhA13 ASN 29 HB2 -0.03 0.03 0.04 -0.04 2.88 2.88 1azhA13 ASN 29 HB3 -0.06 0.04 0.01 -0.04 2.79 2.74 1azhA13 ASN 29 HD21 0.01 0.02 -0.05 -0.04 7.03 6.98 1azhA13 ASN 29 HD22 0.09 0.03 -0.04 -0.04 7.74 7.77 1azhA13 PRO 30 HA 0.10 0.08 0.28 -0.51 4.44 4.39 1azhA13 PRO 30 HB2 0.05 -0.03 0.09 -0.04 2.28 2.34 1azhA13 PRO 30 HB3 0.13 0.06 0.05 -0.04 2.02 2.22 1azhA13 PRO 30 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1azhA13 PRO 30 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 1azhA13 PRO 30 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1azhA13 PRO 30 HD3 0.00 0.21 0.17 -0.04 3.65 3.99 1azhA13 TYR 31 H 0.24 0.07 -0.17 -0.55 8.29 7.88 1azhA13 TYR 31 HA 0.08 0.07 0.45 -0.75 4.56 4.40 1azhA13 TYR 31 HB2 0.08 -0.01 0.11 -0.04 3.06 3.20 1azhA13 TYR 31 HB3 0.08 0.04 0.23 -0.04 2.98 3.29 1azhA13 TYR 31 HD2 0.04 -0.03 -0.13 -0.04 7.15 6.99 1azhA13 TYR 31 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1azhA13 TYR 32 H 0.27 0.48 -0.49 -0.55 8.29 8.00 1azhA13 TYR 32 HA 0.04 -0.08 0.30 -0.75 4.56 4.06 1azhA13 TYR 32 HB2 -0.02 -0.05 0.23 -0.04 3.06 3.17 1azhA13 TYR 32 HB3 0.05 0.21 0.21 -0.04 2.98 3.41 1azhA13 TYR 32 HD2 0.01 -0.02 -0.27 -0.04 7.15 6.83 1azhA13 TYR 32 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.70 1azhA13 SER 33 H 0.07 0.19 0.11 -0.55 8.46 8.28 1azhA13 SER 33 HA 0.18 0.09 0.42 -0.75 4.49 4.42 1azhA13 SER 33 HB2 0.08 0.09 -0.28 -0.04 3.95 3.80 1azhA13 SER 33 HB3 0.05 -0.07 -0.20 -0.04 3.93 3.66 1azhA13 GLN 34 H 0.12 0.61 0.23 -0.55 8.47 8.89 1azhA13 GLN 34 HA 0.13 0.07 0.51 -0.75 4.36 4.31 1azhA13 GLN 34 HB2 0.19 -0.06 0.00 -0.04 2.15 2.25 1azhA13 GLN 34 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 1azhA13 GLN 34 HG2 0.07 0.08 -0.01 -0.04 2.40 2.50 1azhA13 GLN 34 HG3 0.20 -0.03 -0.02 -0.04 2.39 2.51 1azhA13 GLN 34 HE21 0.02 0.37 0.07 -0.04 6.97 7.38 1azhA13 GLN 34 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 1azhA13 CYS 35 H 0.04 0.20 -0.10 -0.55 8.50 8.09 1azhA13 CYS 35 HA 0.02 0.03 0.57 -0.75 4.58 4.44 1azhA13 CYS 35 HB2 0.02 0.07 -0.69 -0.04 2.97 2.33 1azhA13 CYS 35 HB3 0.02 -0.04 -0.03 -0.04 2.97 2.88 1azhA13 LEU 36 H 0.01 0.14 0.05 -0.55 8.37 8.02 1azhA13 LEU 36 HA 0.00 0.18 0.54 -0.75 4.35 4.32 1azhA13 LEU 36 HB2 0.00 0.04 -0.02 -0.04 1.64 1.62 1azhA13 LEU 36 HB3 -0.00 0.05 0.00 -0.04 1.64 1.65 1azhA13 LEU 36 HG 0.01 0.09 -0.55 -0.04 1.64 1.14 1azhA13 LEU 36 HD13 0.02 0.01 -0.19 -0.04 0.93 0.72 1azhA13 LEU 36 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68