============================================================================= 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 -1.064 -7.608 1.016 -99.200 -91.000 TYR 13 0.840 -5.262 6.111 1.521 -99.200 -91.000 TYR 31 0.840 2.351 9.520 8.812 -99.200 -91.000 TYR 32 0.840 3.358 6.322 0.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA2 THR 1 HA 0.00 0.01 0.26 -0.75 4.39 3.91 1azhA2 THR 1 HB 0.00 0.13 0.00 -0.04 4.32 4.42 1azhA2 THR 1 HG23 0.00 -0.02 0.12 -0.04 1.22 1.28 1azhA2 GLN 2 H 0.00 0.19 0.02 -0.55 8.47 8.14 1azhA2 GLN 2 HA 0.02 0.18 0.61 -0.75 4.36 4.41 1azhA2 GLN 2 HB2 -0.00 0.09 -0.02 -0.04 2.15 2.17 1azhA2 GLN 2 HB3 -0.00 -0.18 0.18 -0.04 2.02 1.97 1azhA2 GLN 2 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.28 1azhA2 GLN 2 HG3 0.03 -0.15 -0.25 -0.04 2.39 1.99 1azhA2 GLN 2 HE21 0.10 0.03 -0.48 -0.04 6.97 6.58 1azhA2 GLN 2 HE22 0.05 0.04 -0.08 -0.04 7.69 7.66 1azhA2 SER 3 H 0.02 0.26 0.09 -0.55 8.46 8.29 1azhA2 SER 3 HA 0.01 0.13 0.25 -0.75 4.49 4.12 1azhA2 SER 3 HB2 0.00 0.08 0.09 -0.04 3.95 4.08 1azhA2 SER 3 HB3 0.01 -0.01 0.09 -0.04 3.93 3.99 1azhA2 HIS 4 H 0.07 0.44 0.14 -0.55 8.41 8.52 1azhA2 HIS 4 HA -0.03 0.07 0.34 -0.75 4.63 4.26 1azhA2 HIS 4 HB2 -0.01 0.21 -0.36 -0.04 3.26 3.06 1azhA2 HIS 4 HB3 -0.01 -0.15 -0.08 -0.04 3.20 2.92 1azhA2 HIS 4 HD2 -0.01 0.05 -0.04 -0.04 6.97 6.94 1azhA2 HIS 4 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.66 1azhA2 ALA 5 H 0.10 0.32 0.11 -0.55 8.40 8.39 1azhA2 ALA 5 HA 0.05 0.16 0.63 -0.75 4.34 4.42 1azhA2 ALA 5 HB3 0.02 -0.03 -0.03 -0.04 1.41 1.32 1azhA2 GLY 6 H -0.01 0.51 0.21 -0.55 8.43 8.60 1azhA2 GLY 6 HA2 -0.05 -0.01 0.20 -0.51 4.01 3.64 1azhA2 GLY 6 HA3 -0.03 -0.02 0.67 -0.51 4.01 4.12 1azhA2 GLN 7 H -0.14 0.19 -0.08 -0.55 8.47 7.90 1azhA2 GLN 7 HA -0.20 -0.11 0.29 -0.75 4.36 3.58 1azhA2 GLN 7 HB2 -0.45 0.14 0.14 -0.04 2.15 1.93 1azhA2 GLN 7 HB3 -0.48 0.06 -0.02 -0.04 2.02 1.55 1azhA2 GLN 7 HG2 -0.34 -0.14 0.08 -0.04 2.40 1.96 1azhA2 GLN 7 HG3 -0.61 0.01 0.02 -0.04 2.39 1.77 1azhA2 GLN 7 HE21 -0.41 0.09 -0.19 -0.04 6.97 6.42 1azhA2 GLN 7 HE22 -0.16 0.01 -0.36 -0.04 7.69 7.14 1azhA2 CYS 8 H -0.12 0.10 -0.13 -0.55 8.50 7.81 1azhA2 CYS 8 HA -0.10 0.13 0.23 -0.75 4.58 4.09 1azhA2 CYS 8 HB2 -0.22 0.08 -0.02 -0.04 2.97 2.77 1azhA2 CYS 8 HB3 -0.29 -0.01 0.08 -0.04 2.97 2.72 1azhA2 GLY 9 H -0.10 0.00 -0.20 -0.55 8.43 7.59 1azhA2 GLY 9 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.63 1azhA2 GLY 9 HA3 -0.02 0.13 0.36 -0.51 4.01 3.97 1azhA2 GLY 10 H -0.05 0.07 -0.07 -0.55 8.43 7.83 1azhA2 GLY 10 HA2 -0.02 0.15 0.63 -0.51 4.01 4.26 1azhA2 GLY 10 HA3 -0.01 0.13 0.38 -0.51 4.01 4.00 1azhA2 ILE 11 H 0.00 0.47 0.27 -0.55 8.25 8.44 1azhA2 ILE 11 HA -0.12 0.12 0.80 -0.75 4.18 4.22 1azhA2 ILE 11 HB -0.45 -0.08 0.19 -0.04 1.89 1.52 1azhA2 ILE 11 HG12 -0.09 0.06 -0.09 -0.04 1.49 1.33 1azhA2 ILE 11 HG13 -0.02 0.01 -0.05 -0.04 1.21 1.10 1azhA2 ILE 11 HG23 -0.56 0.00 -0.06 -0.04 0.93 0.27 1azhA2 ILE 11 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1azhA2 GLY 12 H -0.10 0.19 0.20 -0.55 8.43 8.17 1azhA2 GLY 12 HA2 -0.07 0.01 0.32 -0.51 4.01 3.76 1azhA2 GLY 12 HA3 -0.03 0.09 0.64 -0.51 4.01 4.20 1azhA2 TYR 13 H 0.03 0.21 -0.06 -0.55 8.29 7.92 1azhA2 TYR 13 HA -0.04 0.10 0.51 -0.75 4.56 4.38 1azhA2 TYR 13 HB2 -0.06 -0.04 -0.49 -0.04 3.06 2.43 1azhA2 TYR 13 HB3 -0.06 0.02 -0.19 -0.04 2.98 2.70 1azhA2 TYR 13 HD2 -0.04 0.07 -0.11 -0.04 7.15 7.04 1azhA2 TYR 13 HE2 -0.02 0.04 -0.09 -0.04 6.85 6.74 1azhA2 SER 14 H 0.23 0.24 0.03 -0.55 8.46 8.41 1azhA2 SER 14 HA 0.05 0.07 0.28 -0.75 4.49 4.13 1azhA2 SER 14 HB2 -0.00 0.18 0.34 -0.04 3.95 4.43 1azhA2 SER 14 HB3 -0.02 -0.11 -0.04 -0.04 3.93 3.73 1azhA2 GLY 15 H 0.00 0.02 0.11 -0.55 8.43 8.02 1azhA2 GLY 15 HA2 0.03 0.08 0.55 -0.51 4.01 4.16 1azhA2 GLY 15 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 1azhA2 PRO 16 HA 0.03 0.22 0.31 -0.51 4.44 4.49 1azhA2 PRO 16 HB2 0.02 -0.04 0.03 -0.04 2.28 2.24 1azhA2 PRO 16 HB3 0.02 0.07 0.16 -0.04 2.02 2.22 1azhA2 PRO 16 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 1azhA2 PRO 16 HG3 0.02 0.02 0.12 -0.04 2.03 2.15 1azhA2 PRO 16 HD2 0.03 0.02 0.24 -0.04 3.68 3.93 1azhA2 PRO 16 HD3 0.03 0.16 0.27 -0.04 3.65 4.07 1azhA2 THR 17 H -0.03 0.36 0.02 -0.55 8.28 8.08 1azhA2 THR 17 HA 0.02 0.07 0.62 -0.75 4.39 4.36 1azhA2 THR 17 HB 0.12 0.07 -0.14 -0.04 4.32 4.32 1azhA2 THR 17 HG23 -0.44 0.01 -0.05 -0.04 1.22 0.69 1azhA2 VAL 18 H 0.00 0.10 -0.07 -0.55 8.24 7.73 1azhA2 VAL 18 HA -0.02 0.19 0.23 -0.75 4.13 3.77 1azhA2 VAL 18 HB 0.00 -0.08 -0.09 -0.04 2.12 1.91 1azhA2 VAL 18 HG13 0.01 0.04 -0.11 -0.04 0.97 0.87 1azhA2 VAL 18 HG23 0.01 0.10 -0.62 -0.04 0.95 0.40 1azhA2 CYS 19 H -0.00 0.28 0.04 -0.55 8.50 8.27 1azhA2 CYS 19 HA 0.00 0.20 0.73 -0.75 4.58 4.76 1azhA2 CYS 19 HB2 0.00 -0.02 0.14 -0.04 2.97 3.05 1azhA2 CYS 19 HB3 -0.00 0.04 0.00 -0.04 2.97 2.97 1azhA2 ALA 20 H 0.00 0.05 0.09 -0.55 8.40 7.99 1azhA2 ALA 20 HA 0.00 0.20 0.67 -0.75 4.34 4.45 1azhA2 ALA 20 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1azhA2 SER 21 H -0.00 0.22 0.20 -0.55 8.46 8.34 1azhA2 SER 21 HA -0.01 0.05 0.38 -0.75 4.49 4.16 1azhA2 SER 21 HB2 -0.01 0.25 -0.00 -0.04 3.95 4.15 1azhA2 SER 21 HB3 -0.01 0.03 -0.06 -0.04 3.93 3.85 1azhA2 GLY 22 H -0.03 0.19 0.11 -0.55 8.43 8.16 1azhA2 GLY 22 HA2 -0.02 0.07 0.35 -0.51 4.01 3.90 1azhA2 GLY 22 HA3 -0.01 0.29 0.60 -0.51 4.01 4.38 1azhA2 THR 23 H -0.05 0.06 0.07 -0.55 8.28 7.81 1azhA2 THR 23 HA -0.28 -0.06 0.24 -0.75 4.39 3.54 1azhA2 THR 23 HB -0.26 -0.02 0.06 -0.04 4.32 4.06 1azhA2 THR 23 HG23 -0.15 0.01 -0.00 -0.04 1.22 1.04 1azhA2 THR 24 H 0.05 0.02 -0.30 -0.55 8.28 7.50 1azhA2 THR 24 HA 0.08 0.23 0.43 -0.75 4.39 4.38 1azhA2 THR 24 HB 0.04 -0.05 0.05 -0.04 4.32 4.32 1azhA2 THR 24 HG23 0.00 0.01 -0.22 -0.04 1.22 0.97 1azhA2 CYS 25 H 0.41 0.24 -0.25 -0.55 8.50 8.36 1azhA2 CYS 25 HA -0.02 0.06 0.60 -0.75 4.58 4.46 1azhA2 CYS 25 HB2 -0.54 -0.01 0.08 -0.04 2.97 2.45 1azhA2 CYS 25 HB3 -0.07 0.02 0.15 -0.04 2.97 3.03 1azhA2 GLN 26 H 0.03 0.46 0.08 -0.55 8.47 8.50 1azhA2 GLN 26 HA 0.03 0.16 0.53 -0.75 4.36 4.33 1azhA2 GLN 26 HB2 0.04 0.03 0.00 -0.04 2.15 2.18 1azhA2 GLN 26 HB3 0.04 -0.06 0.05 -0.04 2.02 2.01 1azhA2 GLN 26 HG2 0.03 -0.00 0.02 -0.04 2.40 2.41 1azhA2 GLN 26 HG3 0.03 0.00 0.11 -0.04 2.39 2.49 1azhA2 GLN 26 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1azhA2 GLN 26 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1azhA2 VAL 27 H 0.03 0.18 0.12 -0.55 8.24 8.03 1azhA2 VAL 27 HA 0.06 0.28 0.59 -0.75 4.13 4.30 1azhA2 VAL 27 HB 0.03 0.11 -0.18 -0.04 2.12 2.04 1azhA2 VAL 27 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 1azhA2 VAL 27 HG23 0.05 0.02 -0.26 -0.04 0.95 0.71 1azhA2 LEU 28 H 0.11 0.61 0.25 -0.55 8.37 8.79 1azhA2 LEU 28 HA 0.02 0.14 0.82 -0.75 4.35 4.58 1azhA2 LEU 28 HB2 0.07 -0.02 0.11 -0.04 1.64 1.76 1azhA2 LEU 28 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 1azhA2 LEU 28 HG 0.02 0.05 0.01 -0.04 1.64 1.68 1azhA2 LEU 28 HD13 0.11 -0.01 -0.23 -0.04 0.93 0.75 1azhA2 LEU 28 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1azhA2 ASN 29 H 0.06 0.17 0.25 -0.55 8.53 8.46 1azhA2 ASN 29 HA -0.01 0.25 0.57 -0.75 4.76 4.82 1azhA2 ASN 29 HB2 -0.09 0.05 0.15 -0.04 2.88 2.95 1azhA2 ASN 29 HB3 -0.08 0.06 0.05 -0.04 2.79 2.78 1azhA2 ASN 29 HD21 -0.22 0.04 -0.03 -0.04 7.03 6.77 1azhA2 ASN 29 HD22 -0.29 0.02 -0.02 -0.04 7.74 7.41 1azhA2 PRO 30 HA 0.08 0.10 0.20 -0.51 4.44 4.31 1azhA2 PRO 30 HB2 0.16 0.01 0.06 -0.04 2.28 2.46 1azhA2 PRO 30 HB3 0.10 0.07 0.07 -0.04 2.02 2.22 1azhA2 PRO 30 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 1azhA2 PRO 30 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 1azhA2 PRO 30 HD2 -0.06 0.10 0.18 -0.04 3.68 3.85 1azhA2 PRO 30 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 1azhA2 TYR 31 H 0.21 0.06 -0.25 -0.55 8.29 7.75 1azhA2 TYR 31 HA 0.05 0.05 0.63 -0.75 4.56 4.54 1azhA2 TYR 31 HB2 0.14 -0.04 0.02 -0.04 3.06 3.15 1azhA2 TYR 31 HB3 0.10 0.17 0.12 -0.04 2.98 3.33 1azhA2 TYR 31 HD2 0.07 -0.02 -0.06 -0.04 7.15 7.09 1azhA2 TYR 31 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1azhA2 TYR 32 H 0.24 0.51 -0.09 -0.55 8.29 8.39 1azhA2 TYR 32 HA 0.03 0.12 0.26 -0.75 4.56 4.22 1azhA2 TYR 32 HB2 0.06 -0.03 -0.06 -0.04 3.06 2.98 1azhA2 TYR 32 HB3 0.02 -0.19 0.10 -0.04 2.98 2.87 1azhA2 TYR 32 HD2 0.03 -0.06 -0.32 -0.04 7.15 6.75 1azhA2 TYR 32 HE2 0.00 -0.03 -0.13 -0.04 6.85 6.65 1azhA2 SER 33 H -0.30 0.24 0.21 -0.55 8.46 8.05 1azhA2 SER 33 HA 0.09 0.06 0.65 -0.75 4.49 4.53 1azhA2 SER 33 HB2 -0.02 0.38 -0.03 -0.04 3.95 4.24 1azhA2 SER 33 HB3 -0.10 -0.13 0.14 -0.04 3.93 3.79 1azhA2 GLN 34 H 0.07 0.12 0.02 -0.55 8.47 8.13 1azhA2 GLN 34 HA 0.07 0.22 0.71 -0.75 4.36 4.61 1azhA2 GLN 34 HB2 0.21 0.01 -0.05 -0.04 2.15 2.28 1azhA2 GLN 34 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 1azhA2 GLN 34 HG2 0.16 0.07 0.06 -0.04 2.40 2.64 1azhA2 GLN 34 HG3 0.15 0.05 -0.01 -0.04 2.39 2.54 1azhA2 GLN 34 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1azhA2 GLN 34 HE22 0.03 0.06 0.04 -0.04 7.69 7.77 1azhA2 CYS 35 H 0.04 0.24 0.09 -0.55 8.50 8.33 1azhA2 CYS 35 HA 0.01 -0.01 0.81 -0.75 4.58 4.64 1azhA2 CYS 35 HB2 0.01 0.04 0.03 -0.04 2.97 3.01 1azhA2 CYS 35 HB3 0.02 0.04 0.21 -0.04 2.97 3.20 1azhA2 LEU 36 H 0.02 0.17 0.01 -0.55 8.37 8.03 1azhA2 LEU 36 HA 0.01 0.24 0.61 -0.75 4.35 4.46 1azhA2 LEU 36 HB2 0.02 0.01 0.07 -0.04 1.64 1.70 1azhA2 LEU 36 HB3 0.02 0.08 0.06 -0.04 1.64 1.75 1azhA2 LEU 36 HG 0.03 0.06 -0.03 -0.04 1.64 1.65 1azhA2 LEU 36 HD13 0.02 0.05 -0.15 -0.04 0.93 0.81 1azhA2 LEU 36 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.66