============================================================================= 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 -6.985 -3.832 -8.939 -99.200 -91.000 TYR 13 0.840 -3.496 7.448 2.814 -99.200 -91.000 TYR 31 0.840 2.807 9.089 10.636 -99.200 -91.000 TYR 32 0.840 1.066 5.470 0.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA6 THR 1 HA -0.03 -0.02 0.10 -0.75 4.39 3.68 1azhA6 THR 1 HB -0.09 0.03 0.02 -0.04 4.32 4.23 1azhA6 THR 1 HG23 -0.24 -0.01 -0.17 -0.04 1.22 0.76 1azhA6 GLN 2 H -0.01 0.03 -0.08 -0.55 8.47 7.87 1azhA6 GLN 2 HA 0.03 0.18 0.69 -0.75 4.36 4.50 1azhA6 GLN 2 HB2 0.01 -0.06 0.07 -0.04 2.15 2.12 1azhA6 GLN 2 HB3 0.01 0.01 0.02 -0.04 2.02 2.03 1azhA6 GLN 2 HG2 0.00 0.05 -0.40 -0.04 2.40 2.01 1azhA6 GLN 2 HG3 0.00 -0.02 -0.06 -0.04 2.39 2.27 1azhA6 GLN 2 HE21 0.02 0.58 0.32 -0.04 6.97 7.85 1azhA6 GLN 2 HE22 0.02 -0.08 0.08 -0.04 7.69 7.66 1azhA6 SER 3 H 0.01 0.12 0.05 -0.55 8.46 8.09 1azhA6 SER 3 HA 0.03 0.12 0.55 -0.75 4.49 4.44 1azhA6 SER 3 HB2 0.02 0.10 0.02 -0.04 3.95 4.05 1azhA6 SER 3 HB3 0.01 0.01 0.09 -0.04 3.93 4.01 1azhA6 HIS 4 H 0.12 0.65 -0.20 -0.55 8.41 8.43 1azhA6 HIS 4 HA -0.00 -0.02 0.22 -0.75 4.63 4.07 1azhA6 HIS 4 HB2 -0.00 0.10 -0.08 -0.04 3.26 3.24 1azhA6 HIS 4 HB3 -0.00 -0.02 0.05 -0.04 3.20 3.18 1azhA6 HIS 4 HD2 -0.00 0.05 -0.05 -0.04 6.97 6.93 1azhA6 HIS 4 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.62 1azhA6 ALA 5 H 0.08 0.08 -0.12 -0.55 8.40 7.89 1azhA6 ALA 5 HA 0.03 0.08 0.29 -0.75 4.34 3.99 1azhA6 ALA 5 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 1azhA6 GLY 6 H 0.05 0.73 0.24 -0.55 8.43 8.90 1azhA6 GLY 6 HA2 0.02 -0.28 0.73 -0.51 4.01 3.97 1azhA6 GLY 6 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 1azhA6 GLN 7 H -0.02 0.03 0.06 -0.55 8.47 7.99 1azhA6 GLN 7 HA -0.05 0.21 0.48 -0.75 4.36 4.24 1azhA6 GLN 7 HB2 -0.13 -0.13 0.23 -0.04 2.15 2.08 1azhA6 GLN 7 HB3 -0.13 -0.05 0.14 -0.04 2.02 1.94 1azhA6 GLN 7 HG2 -0.28 -0.04 -0.00 -0.04 2.40 2.04 1azhA6 GLN 7 HG3 -0.59 0.02 0.12 -0.04 2.39 1.90 1azhA6 GLN 7 HE21 -0.74 -0.10 0.00 -0.04 6.97 6.09 1azhA6 GLN 7 HE22 -0.44 0.17 -0.05 -0.04 7.69 7.32 1azhA6 CYS 8 H -0.02 0.50 0.33 -0.55 8.50 8.76 1azhA6 CYS 8 HA -0.01 0.03 0.29 -0.75 4.58 4.13 1azhA6 CYS 8 HB2 -0.00 0.02 -0.05 -0.04 2.97 2.90 1azhA6 CYS 8 HB3 -0.00 0.01 -0.01 -0.04 2.97 2.93 1azhA6 GLY 9 H -0.06 0.02 -0.44 -0.55 8.43 7.41 1azhA6 GLY 9 HA2 -0.03 0.02 0.40 -0.51 4.01 3.90 1azhA6 GLY 9 HA3 0.00 0.14 0.82 -0.51 4.01 4.46 1azhA6 GLY 10 H 0.04 0.02 0.10 -0.55 8.43 8.04 1azhA6 GLY 10 HA2 0.03 0.19 0.56 -0.51 4.01 4.27 1azhA6 GLY 10 HA3 0.06 0.05 -0.15 -0.51 4.01 3.46 1azhA6 ILE 11 H -0.02 0.23 0.06 -0.55 8.25 7.98 1azhA6 ILE 11 HA -0.00 -0.03 0.24 -0.75 4.18 3.64 1azhA6 ILE 11 HB -0.38 0.09 0.11 -0.04 1.89 1.68 1azhA6 ILE 11 HG12 -0.09 -0.02 0.05 -0.04 1.49 1.39 1azhA6 ILE 11 HG13 -0.10 0.02 0.14 -0.04 1.21 1.23 1azhA6 ILE 11 HG23 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1azhA6 ILE 11 HD13 -0.22 -0.01 0.01 -0.04 0.88 0.61 1azhA6 GLY 12 H 0.06 0.12 0.18 -0.55 8.43 8.24 1azhA6 GLY 12 HA2 0.06 -0.04 0.31 -0.51 4.01 3.83 1azhA6 GLY 12 HA3 0.15 0.08 0.59 -0.51 4.01 4.32 1azhA6 TYR 13 H 0.14 0.67 -0.06 -0.55 8.29 8.49 1azhA6 TYR 13 HA 0.01 0.04 0.89 -0.75 4.56 4.76 1azhA6 TYR 13 HB2 0.10 0.24 -0.20 -0.04 3.06 3.16 1azhA6 TYR 13 HB3 -0.05 -0.21 0.08 -0.04 2.98 2.76 1azhA6 TYR 13 HD2 0.05 0.15 -0.09 -0.04 7.15 7.22 1azhA6 TYR 13 HE2 0.05 0.01 -0.14 -0.04 6.85 6.73 1azhA6 SER 14 H -0.02 0.05 0.14 -0.55 8.46 8.09 1azhA6 SER 14 HA 0.05 0.21 0.77 -0.75 4.49 4.77 1azhA6 SER 14 HB2 -0.01 -0.04 0.00 -0.04 3.95 3.87 1azhA6 SER 14 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1azhA6 GLY 15 H -0.00 -0.08 0.15 -0.55 8.43 7.95 1azhA6 GLY 15 HA2 0.03 0.11 0.58 -0.51 4.01 4.22 1azhA6 GLY 15 HA3 0.04 0.01 0.30 -0.51 4.01 3.85 1azhA6 PRO 16 HA -0.03 0.07 0.28 -0.51 4.44 4.26 1azhA6 PRO 16 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.28 1azhA6 PRO 16 HB3 -0.03 0.06 0.09 -0.04 2.02 2.11 1azhA6 PRO 16 HG2 0.02 0.02 0.18 -0.04 2.03 2.21 1azhA6 PRO 16 HG3 -0.01 0.04 0.11 -0.04 2.03 2.14 1azhA6 PRO 16 HD2 0.03 0.06 0.21 -0.04 3.68 3.93 1azhA6 PRO 16 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1azhA6 THR 17 H -0.14 0.27 0.07 -0.55 8.28 7.93 1azhA6 THR 17 HA -0.03 0.12 0.34 -0.75 4.39 4.07 1azhA6 THR 17 HB -0.03 0.07 0.10 -0.04 4.32 4.41 1azhA6 THR 17 HG23 -0.99 0.02 0.05 -0.04 1.22 0.26 1azhA6 VAL 18 H -0.04 0.18 -0.16 -0.55 8.24 7.67 1azhA6 VAL 18 HA -0.09 0.04 0.32 -0.75 4.13 3.65 1azhA6 VAL 18 HB -0.07 -0.01 -0.02 -0.04 2.12 1.97 1azhA6 VAL 18 HG13 -0.05 0.02 0.01 -0.04 0.97 0.91 1azhA6 VAL 18 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.81 1azhA6 CYS 19 H -0.01 0.09 0.27 -0.55 8.50 8.30 1azhA6 CYS 19 HA 0.03 0.09 0.61 -0.75 4.58 4.56 1azhA6 CYS 19 HB2 0.03 0.04 0.14 -0.04 2.97 3.14 1azhA6 CYS 19 HB3 0.02 -0.10 0.14 -0.04 2.97 2.98 1azhA6 ALA 20 H 0.04 0.07 0.15 -0.55 8.40 8.11 1azhA6 ALA 20 HA 0.15 0.21 0.51 -0.75 4.34 4.46 1azhA6 ALA 20 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 1azhA6 SER 21 H -0.04 0.06 0.13 -0.55 8.46 8.07 1azhA6 SER 21 HA 0.03 0.23 0.06 -0.75 4.49 4.05 1azhA6 SER 21 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 1azhA6 SER 21 HB3 -0.05 -0.06 0.03 -0.04 3.93 3.81 1azhA6 GLY 22 H 0.02 0.32 0.33 -0.55 8.43 8.56 1azhA6 GLY 22 HA2 0.00 0.16 0.63 -0.51 4.01 4.29 1azhA6 GLY 22 HA3 0.01 -0.09 0.35 -0.51 4.01 3.77 1azhA6 THR 23 H 0.01 0.04 0.29 -0.55 8.28 8.07 1azhA6 THR 23 HA 0.01 0.33 0.51 -0.75 4.39 4.48 1azhA6 THR 23 HB 0.01 0.07 0.17 -0.04 4.32 4.53 1azhA6 THR 23 HG23 0.01 -0.00 0.07 -0.04 1.22 1.26 1azhA6 THR 24 H 0.01 0.02 0.08 -0.55 8.28 7.84 1azhA6 THR 24 HA 0.01 0.18 0.69 -0.75 4.39 4.52 1azhA6 THR 24 HB 0.01 -0.00 0.03 -0.04 4.32 4.31 1azhA6 THR 24 HG23 0.00 0.07 -0.19 -0.04 1.22 1.06 1azhA6 CYS 25 H 0.01 0.28 0.06 -0.55 8.50 8.30 1azhA6 CYS 25 HA 0.01 0.08 0.12 -0.75 4.58 4.04 1azhA6 CYS 25 HB2 0.00 0.07 0.06 -0.04 2.97 3.06 1azhA6 CYS 25 HB3 0.00 0.01 0.13 -0.04 2.97 3.08 1azhA6 GLN 26 H 0.02 0.52 -0.13 -0.55 8.47 8.33 1azhA6 GLN 26 HA 0.01 0.20 0.75 -0.75 4.36 4.57 1azhA6 GLN 26 HB2 0.00 0.04 -0.02 -0.04 2.15 2.13 1azhA6 GLN 26 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 1azhA6 GLN 26 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 1azhA6 GLN 26 HG3 0.00 0.05 -0.02 -0.04 2.39 2.38 1azhA6 GLN 26 HE21 0.00 0.01 0.05 -0.04 6.97 6.98 1azhA6 GLN 26 HE22 -0.00 0.03 0.05 -0.04 7.69 7.73 1azhA6 VAL 27 H 0.00 0.22 0.12 -0.55 8.24 8.03 1azhA6 VAL 27 HA 0.04 -0.03 0.61 -0.75 4.13 3.99 1azhA6 VAL 27 HB 0.02 0.07 -0.21 -0.04 2.12 1.96 1azhA6 VAL 27 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1azhA6 VAL 27 HG23 -0.00 -0.03 -0.53 -0.04 0.95 0.35 1azhA6 LEU 28 H -0.06 0.08 0.01 -0.55 8.37 7.86 1azhA6 LEU 28 HA -0.05 0.13 0.62 -0.75 4.35 4.29 1azhA6 LEU 28 HB2 -0.28 -0.03 0.14 -0.04 1.64 1.43 1azhA6 LEU 28 HB3 -0.15 0.06 0.03 -0.04 1.64 1.54 1azhA6 LEU 28 HG -0.07 0.05 0.01 -0.04 1.64 1.59 1azhA6 LEU 28 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.75 1azhA6 LEU 28 HD23 -0.15 0.01 -0.01 -0.04 0.89 0.70 1azhA6 ASN 29 H -0.17 0.10 0.04 -0.55 8.53 7.96 1azhA6 ASN 29 HA -0.02 0.25 0.76 -0.75 4.76 5.00 1azhA6 ASN 29 HB2 0.03 0.03 0.03 -0.04 2.88 2.93 1azhA6 ASN 29 HB3 -0.04 0.04 -0.02 -0.04 2.79 2.74 1azhA6 ASN 29 HD21 0.08 0.02 -0.08 -0.04 7.03 7.01 1azhA6 ASN 29 HD22 0.00 0.07 -0.12 -0.04 7.74 7.65 1azhA6 PRO 30 HA -0.07 0.07 0.29 -0.51 4.44 4.22 1azhA6 PRO 30 HB2 -0.16 0.01 0.06 -0.04 2.28 2.15 1azhA6 PRO 30 HB3 -0.18 0.04 0.09 -0.04 2.02 1.92 1azhA6 PRO 30 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1azhA6 PRO 30 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 1azhA6 PRO 30 HD2 0.04 0.09 0.18 -0.04 3.68 3.95 1azhA6 PRO 30 HD3 -0.01 0.22 0.14 -0.04 3.65 3.96 1azhA6 TYR 31 H 0.16 0.02 -0.41 -0.55 8.29 7.50 1azhA6 TYR 31 HA 0.11 0.26 0.56 -0.75 4.56 4.74 1azhA6 TYR 31 HB2 0.07 -0.07 0.06 -0.04 3.06 3.07 1azhA6 TYR 31 HB3 0.12 0.06 0.18 -0.04 2.98 3.29 1azhA6 TYR 31 HD2 0.04 0.08 0.02 -0.04 7.15 7.25 1azhA6 TYR 31 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.78 1azhA6 TYR 32 H 0.14 0.46 -0.37 -0.55 8.29 7.97 1azhA6 TYR 32 HA 0.08 0.01 -0.41 -0.75 4.56 3.49 1azhA6 TYR 32 HB2 -0.10 -0.10 0.19 -0.04 3.06 3.01 1azhA6 TYR 32 HB3 0.00 0.26 0.37 -0.04 2.98 3.57 1azhA6 TYR 32 HD2 -0.28 -0.01 -0.18 -0.04 7.15 6.63 1azhA6 TYR 32 HE2 -0.18 -0.04 -0.08 -0.04 6.85 6.50 1azhA6 SER 33 H 0.07 0.24 0.13 -0.55 8.46 8.36 1azhA6 SER 33 HA 0.17 0.01 0.08 -0.75 4.49 4.00 1azhA6 SER 33 HB2 0.05 0.15 0.01 -0.04 3.95 4.11 1azhA6 SER 33 HB3 0.03 -0.03 -0.18 -0.04 3.93 3.72 1azhA6 GLN 34 H 0.09 0.67 0.16 -0.55 8.47 8.84 1azhA6 GLN 34 HA 0.09 0.11 0.56 -0.75 4.36 4.37 1azhA6 GLN 34 HB2 0.24 -0.08 -0.08 -0.04 2.15 2.19 1azhA6 GLN 34 HB3 0.08 -0.04 0.12 -0.04 2.02 2.14 1azhA6 GLN 34 HG2 0.08 0.00 -0.11 -0.04 2.40 2.33 1azhA6 GLN 34 HG3 0.25 0.05 -0.02 -0.04 2.39 2.63 1azhA6 GLN 34 HE21 0.08 0.02 -0.02 -0.04 6.97 7.01 1azhA6 GLN 34 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1azhA6 CYS 35 H 0.04 0.13 -0.02 -0.55 8.50 8.11 1azhA6 CYS 35 HA 0.02 -0.05 0.71 -0.75 4.58 4.50 1azhA6 CYS 35 HB2 0.02 0.06 -0.48 -0.04 2.97 2.54 1azhA6 CYS 35 HB3 0.03 0.01 0.03 -0.04 2.97 3.00 1azhA6 LEU 36 H 0.01 0.16 0.10 -0.55 8.37 8.09 1azhA6 LEU 36 HA 0.01 0.22 0.57 -0.75 4.35 4.39 1azhA6 LEU 36 HB2 0.01 0.02 -0.00 -0.04 1.64 1.62 1azhA6 LEU 36 HB3 0.00 0.07 0.01 -0.04 1.64 1.69 1azhA6 LEU 36 HG 0.01 0.03 -0.58 -0.04 1.64 1.06 1azhA6 LEU 36 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 1azhA6 LEU 36 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71