============================================================================= 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 -1.715 -6.941 -0.821 -99.200 -91.000 TYR 13 0.840 -2.454 8.108 2.528 -99.200 -91.000 TYR 31 0.840 3.238 8.324 11.163 -99.200 -91.000 TYR 32 0.840 2.600 5.894 1.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA11 THR 1 HA 0.03 -0.02 0.10 -0.75 4.39 3.74 1azhA11 THR 1 HB 0.01 0.03 -0.12 -0.04 4.32 4.20 1azhA11 THR 1 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1azhA11 GLN 2 H 0.02 0.06 0.04 -0.55 8.47 8.04 1azhA11 GLN 2 HA 0.01 0.09 0.36 -0.75 4.36 4.06 1azhA11 GLN 2 HB2 0.01 -0.08 0.14 -0.04 2.15 2.19 1azhA11 GLN 2 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1azhA11 GLN 2 HG2 0.01 -0.02 0.02 -0.04 2.40 2.36 1azhA11 GLN 2 HG3 0.01 -0.01 0.02 -0.04 2.39 2.36 1azhA11 GLN 2 HE21 0.01 0.05 -0.27 -0.04 6.97 6.71 1azhA11 GLN 2 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.57 1azhA11 SER 3 H 0.03 0.04 0.05 -0.55 8.46 8.03 1azhA11 SER 3 HA 0.02 0.06 0.52 -0.75 4.49 4.34 1azhA11 SER 3 HB2 0.04 0.03 0.02 -0.04 3.95 3.99 1azhA11 SER 3 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1azhA11 HIS 4 H 0.10 0.09 0.01 -0.55 8.41 8.06 1azhA11 HIS 4 HA -0.01 0.20 0.29 -0.75 4.63 4.35 1azhA11 HIS 4 HB2 -0.00 0.04 -0.02 -0.04 3.26 3.24 1azhA11 HIS 4 HB3 -0.00 -0.02 0.04 -0.04 3.20 3.17 1azhA11 HIS 4 HD2 -0.00 0.05 -0.04 -0.04 6.97 6.93 1azhA11 HIS 4 HE1 -0.01 0.21 -0.09 -0.04 7.75 7.83 1azhA11 ALA 5 H 0.77 0.06 -0.04 -0.55 8.40 8.64 1azhA11 ALA 5 HA 0.08 0.31 0.66 -0.75 4.34 4.64 1azhA11 ALA 5 HB3 0.06 0.10 -0.03 -0.04 1.41 1.49 1azhA11 GLY 6 H 0.06 0.39 0.03 -0.55 8.43 8.36 1azhA11 GLY 6 HA2 0.03 -0.05 0.80 -0.51 4.01 4.28 1azhA11 GLY 6 HA3 0.03 -0.13 0.31 -0.51 4.01 3.71 1azhA11 GLN 7 H 0.02 -0.00 0.13 -0.55 8.47 8.08 1azhA11 GLN 7 HA 0.04 0.30 0.51 -0.75 4.36 4.46 1azhA11 GLN 7 HB2 0.01 -0.11 0.24 -0.04 2.15 2.24 1azhA11 GLN 7 HB3 -0.08 0.10 0.26 -0.04 2.02 2.26 1azhA11 GLN 7 HG2 -0.27 -0.02 0.14 -0.04 2.40 2.21 1azhA11 GLN 7 HG3 -0.05 0.04 0.05 -0.04 2.39 2.39 1azhA11 GLN 7 HE21 -1.10 0.04 0.12 -0.04 6.97 5.99 1azhA11 GLN 7 HE22 -1.05 0.01 0.07 -0.04 7.69 6.67 1azhA11 CYS 8 H 0.08 0.61 0.56 -0.55 8.50 9.20 1azhA11 CYS 8 HA -0.07 -0.01 0.34 -0.75 4.58 4.09 1azhA11 CYS 8 HB2 -0.05 0.02 -0.02 -0.04 2.97 2.88 1azhA11 CYS 8 HB3 0.04 -0.02 0.09 -0.04 2.97 3.04 1azhA11 GLY 9 H -0.04 0.10 -0.34 -0.55 8.43 7.60 1azhA11 GLY 9 HA2 -0.12 0.08 0.39 -0.51 4.01 3.85 1azhA11 GLY 9 HA3 -0.05 0.12 0.78 -0.51 4.01 4.35 1azhA11 GLY 10 H -0.05 0.08 0.04 -0.55 8.43 7.95 1azhA11 GLY 10 HA2 0.02 0.21 0.53 -0.51 4.01 4.27 1azhA11 GLY 10 HA3 0.06 0.02 -0.13 -0.51 4.01 3.44 1azhA11 ILE 11 H -0.01 0.27 0.06 -0.55 8.25 8.02 1azhA11 ILE 11 HA 0.01 -0.01 0.20 -0.75 4.18 3.63 1azhA11 ILE 11 HB -0.30 0.03 0.09 -0.04 1.89 1.67 1azhA11 ILE 11 HG12 -0.07 -0.01 0.04 -0.04 1.49 1.41 1azhA11 ILE 11 HG13 -0.08 0.03 0.14 -0.04 1.21 1.25 1azhA11 ILE 11 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.73 1azhA11 ILE 11 HD13 -0.22 -0.01 -0.01 -0.04 0.88 0.60 1azhA11 GLY 12 H 0.07 0.12 0.15 -0.55 8.43 8.23 1azhA11 GLY 12 HA2 0.08 -0.03 0.32 -0.51 4.01 3.86 1azhA11 GLY 12 HA3 0.12 0.07 0.53 -0.51 4.01 4.22 1azhA11 TYR 13 H 0.14 0.49 -0.04 -0.55 8.29 8.33 1azhA11 TYR 13 HA -0.02 0.13 0.63 -0.75 4.56 4.55 1azhA11 TYR 13 HB2 -0.01 0.19 -0.34 -0.04 3.06 2.86 1azhA11 TYR 13 HB3 -0.08 -0.16 0.05 -0.04 2.98 2.75 1azhA11 TYR 13 HD2 -0.12 0.12 -0.03 -0.04 7.15 7.08 1azhA11 TYR 13 HE2 -0.20 -0.02 -0.02 -0.04 6.85 6.57 1azhA11 SER 14 H 0.10 0.13 -0.05 -0.55 8.46 8.09 1azhA11 SER 14 HA 0.01 0.12 0.42 -0.75 4.49 4.28 1azhA11 SER 14 HB2 0.03 -0.01 0.20 -0.04 3.95 4.13 1azhA11 SER 14 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 1azhA11 GLY 15 H -0.03 0.36 0.31 -0.55 8.43 8.53 1azhA11 GLY 15 HA2 0.00 0.09 0.40 -0.51 4.01 4.00 1azhA11 GLY 15 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 1azhA11 PRO 16 HA -0.02 0.11 0.24 -0.51 4.44 4.26 1azhA11 PRO 16 HB2 -0.00 0.01 0.21 -0.04 2.28 2.46 1azhA11 PRO 16 HB3 -0.01 0.04 0.17 -0.04 2.02 2.18 1azhA11 PRO 16 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 1azhA11 PRO 16 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1azhA11 PRO 16 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 1azhA11 PRO 16 HD3 0.00 0.15 0.23 -0.04 3.65 3.99 1azhA11 THR 17 H -0.08 0.81 0.42 -0.55 8.28 8.88 1azhA11 THR 17 HA -0.04 0.08 0.44 -0.75 4.39 4.11 1azhA11 THR 17 HB -0.20 -0.08 0.24 -0.04 4.32 4.23 1azhA11 THR 17 HG23 -0.24 -0.00 -0.07 -0.04 1.22 0.87 1azhA11 VAL 18 H -0.02 0.45 -0.46 -0.55 8.24 7.66 1azhA11 VAL 18 HA -0.01 0.01 -0.16 -0.75 4.13 3.21 1azhA11 VAL 18 HB -0.02 -0.03 -0.11 -0.04 2.12 1.92 1azhA11 VAL 18 HG13 -0.00 0.03 0.06 -0.04 0.97 1.01 1azhA11 VAL 18 HG23 0.00 0.01 -0.09 -0.04 0.95 0.84 1azhA11 CYS 19 H 0.00 0.30 0.48 -0.55 8.50 8.73 1azhA11 CYS 19 HA 0.01 0.08 0.58 -0.75 4.58 4.51 1azhA11 CYS 19 HB2 0.02 0.09 0.21 -0.04 2.97 3.25 1azhA11 CYS 19 HB3 0.02 -0.19 0.22 -0.04 2.97 2.98 1azhA11 ALA 20 H 0.01 0.05 0.12 -0.55 8.40 8.03 1azhA11 ALA 20 HA 0.01 0.15 0.18 -0.75 4.34 3.92 1azhA11 ALA 20 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1azhA11 SER 21 H 0.00 0.08 0.05 -0.55 8.46 8.05 1azhA11 SER 21 HA 0.00 0.26 0.48 -0.75 4.49 4.49 1azhA11 SER 21 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 1azhA11 SER 21 HB3 0.00 0.08 0.09 -0.04 3.93 4.06 1azhA11 GLY 22 H -0.03 0.57 -0.16 -0.55 8.43 8.27 1azhA11 GLY 22 HA2 -0.06 0.07 0.58 -0.51 4.01 4.10 1azhA11 GLY 22 HA3 -0.08 -0.12 0.35 -0.51 4.01 3.65 1azhA11 THR 23 H -0.32 0.55 0.21 -0.55 8.28 8.17 1azhA11 THR 23 HA -1.11 0.00 0.28 -0.75 4.39 2.81 1azhA11 THR 23 HB -0.14 0.09 0.27 -0.04 4.32 4.50 1azhA11 THR 23 HG23 -0.05 -0.02 0.09 -0.04 1.22 1.20 1azhA11 THR 24 H -0.33 0.07 0.00 -0.55 8.28 7.48 1azhA11 THR 24 HA -0.09 0.21 0.45 -0.75 4.39 4.22 1azhA11 THR 24 HB -0.05 0.07 0.04 -0.04 4.32 4.33 1azhA11 THR 24 HG23 -0.07 0.08 -0.32 -0.04 1.22 0.87 1azhA11 CYS 25 H 0.04 0.27 0.02 -0.55 8.50 8.27 1azhA11 CYS 25 HA 0.08 0.13 0.34 -0.75 4.58 4.38 1azhA11 CYS 25 HB2 0.24 0.02 0.05 -0.04 2.97 3.24 1azhA11 CYS 25 HB3 0.08 0.02 0.15 -0.04 2.97 3.17 1azhA11 GLN 26 H 0.01 0.62 -0.05 -0.55 8.47 8.51 1azhA11 GLN 26 HA 0.00 0.18 0.69 -0.75 4.36 4.48 1azhA11 GLN 26 HB2 -0.01 0.03 -0.13 -0.04 2.15 2.00 1azhA11 GLN 26 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1azhA11 GLN 26 HG2 -0.02 0.04 -0.04 -0.04 2.40 2.34 1azhA11 GLN 26 HG3 -0.02 0.02 -0.09 -0.04 2.39 2.26 1azhA11 GLN 26 HE21 -0.01 0.04 0.04 -0.04 6.97 7.01 1azhA11 GLN 26 HE22 -0.01 0.02 0.04 -0.04 7.69 7.70 1azhA11 VAL 27 H -0.02 0.24 0.09 -0.55 8.24 8.00 1azhA11 VAL 27 HA -0.06 -0.06 0.66 -0.75 4.13 3.91 1azhA11 VAL 27 HB 0.01 0.08 -0.25 -0.04 2.12 1.92 1azhA11 VAL 27 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.82 1azhA11 VAL 27 HG23 -0.03 -0.06 -0.54 -0.04 0.95 0.28 1azhA11 LEU 28 H -0.25 0.07 0.03 -0.55 8.37 7.66 1azhA11 LEU 28 HA -0.10 0.13 0.61 -0.75 4.35 4.24 1azhA11 LEU 28 HB2 -0.39 -0.07 0.14 -0.04 1.64 1.28 1azhA11 LEU 28 HB3 -0.15 0.06 0.01 -0.04 1.64 1.53 1azhA11 LEU 28 HG -0.12 0.05 0.00 -0.04 1.64 1.53 1azhA11 LEU 28 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.61 1azhA11 LEU 28 HD23 -0.15 0.01 0.00 -0.04 0.89 0.72 1azhA11 ASN 29 H -0.18 0.09 0.02 -0.55 8.53 7.91 1azhA11 ASN 29 HA 0.00 0.25 0.71 -0.75 4.76 4.97 1azhA11 ASN 29 HB2 0.09 0.03 0.02 -0.04 2.88 2.98 1azhA11 ASN 29 HB3 0.02 0.05 -0.04 -0.04 2.79 2.77 1azhA11 ASN 29 HD21 0.19 0.02 -0.08 -0.04 7.03 7.12 1azhA11 ASN 29 HD22 0.25 0.06 -0.08 -0.04 7.74 7.92 1azhA11 PRO 30 HA -0.05 0.07 0.25 -0.51 4.44 4.20 1azhA11 PRO 30 HB2 -0.21 0.01 0.07 -0.04 2.28 2.12 1azhA11 PRO 30 HB3 -0.17 0.04 0.09 -0.04 2.02 1.94 1azhA11 PRO 30 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1azhA11 PRO 30 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 1azhA11 PRO 30 HD2 0.05 0.10 0.16 -0.04 3.68 3.95 1azhA11 PRO 30 HD3 -0.00 0.22 0.11 -0.04 3.65 3.94 1azhA11 TYR 31 H 0.15 0.05 -0.33 -0.55 8.29 7.61 1azhA11 TYR 31 HA 0.11 0.16 0.48 -0.75 4.56 4.55 1azhA11 TYR 31 HB2 0.11 -0.06 0.07 -0.04 3.06 3.14 1azhA11 TYR 31 HB3 0.10 0.08 0.17 -0.04 2.98 3.28 1azhA11 TYR 31 HD2 0.05 0.11 0.04 -0.04 7.15 7.31 1azhA11 TYR 31 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1azhA11 TYR 32 H 0.19 0.49 -0.67 -0.55 8.29 7.75 1azhA11 TYR 32 HA 0.06 -0.05 -0.06 -0.75 4.56 3.76 1azhA11 TYR 32 HB2 -0.10 -0.09 0.19 -0.04 3.06 3.01 1azhA11 TYR 32 HB3 0.24 0.30 0.33 -0.04 2.98 3.80 1azhA11 TYR 32 HD2 0.07 -0.02 -0.23 -0.04 7.15 6.92 1azhA11 TYR 32 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.81 1azhA11 SER 33 H 0.20 0.19 0.01 -0.55 8.46 8.32 1azhA11 SER 33 HA 0.12 0.01 0.04 -0.75 4.49 3.91 1azhA11 SER 33 HB2 0.06 0.16 0.00 -0.04 3.95 4.13 1azhA11 SER 33 HB3 0.05 -0.07 -0.16 -0.04 3.93 3.72 1azhA11 GLN 34 H 0.07 0.62 0.20 -0.55 8.47 8.81 1azhA11 GLN 34 HA 0.17 0.07 0.40 -0.75 4.36 4.25 1azhA11 GLN 34 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 1azhA11 GLN 34 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 1azhA11 GLN 34 HG2 0.11 0.01 -0.00 -0.04 2.40 2.48 1azhA11 GLN 34 HG3 0.21 0.04 0.03 -0.04 2.39 2.62 1azhA11 GLN 34 HE21 0.05 0.01 0.02 -0.04 6.97 7.01 1azhA11 GLN 34 HE22 0.00 0.05 0.01 -0.04 7.69 7.71 1azhA11 CYS 35 H 0.02 0.15 -0.02 -0.55 8.50 8.10 1azhA11 CYS 35 HA 0.01 0.13 0.79 -0.75 4.58 4.75 1azhA11 CYS 35 HB2 0.03 -0.06 -0.28 -0.04 2.97 2.62 1azhA11 CYS 35 HB3 0.02 0.03 0.11 -0.04 2.97 3.10 1azhA11 LEU 36 H -0.02 0.28 0.05 -0.55 8.37 8.14 1azhA11 LEU 36 HA -0.02 0.22 0.60 -0.75 4.35 4.40 1azhA11 LEU 36 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.57 1azhA11 LEU 36 HB3 -0.02 0.06 -0.01 -0.04 1.64 1.63 1azhA11 LEU 36 HG -0.02 0.00 -0.56 -0.04 1.64 1.03 1azhA11 LEU 36 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.66 1azhA11 LEU 36 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67