============================================================================= 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 -0.106 -1.131 -14.809 -99.200 -91.000 TYR 13 0.840 -5.533 7.157 1.258 -99.200 -91.000 TYR 31 0.840 2.376 10.571 8.002 -99.200 -91.000 TYR 32 0.840 2.540 5.654 -1.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1az6A12 THR 1 HA 0.01 -0.05 0.19 -0.75 4.39 3.79 1az6A12 THR 1 HB 0.00 -0.03 -0.12 -0.04 4.32 4.14 1az6A12 THR 1 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 1az6A12 GLN 2 H 0.00 0.26 -0.05 -0.55 8.47 8.15 1az6A12 GLN 2 HA 0.02 0.05 0.60 -0.75 4.36 4.28 1az6A12 GLN 2 HB2 0.00 -0.00 0.17 -0.04 2.15 2.28 1az6A12 GLN 2 HB3 0.01 -0.07 0.10 -0.04 2.02 2.02 1az6A12 GLN 2 HG2 0.00 0.13 -0.12 -0.04 2.40 2.37 1az6A12 GLN 2 HG3 0.00 0.13 0.13 -0.04 2.39 2.61 1az6A12 GLN 2 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 1az6A12 GLN 2 HE22 0.01 -0.04 0.12 -0.04 7.69 7.74 1az6A12 SER 3 H 0.03 0.70 0.02 -0.55 8.46 8.66 1az6A12 SER 3 HA -0.06 0.05 0.37 -0.75 4.49 4.10 1az6A12 SER 3 HB2 0.11 -0.04 0.05 -0.04 3.95 4.04 1az6A12 SER 3 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.89 1az6A12 HIS 4 H 0.12 0.17 -0.08 -0.55 8.41 8.07 1az6A12 HIS 4 HA 0.01 0.13 0.49 -0.75 4.63 4.49 1az6A12 HIS 4 HB2 0.00 -0.02 0.02 -0.04 3.26 3.23 1az6A12 HIS 4 HB3 0.01 0.01 -0.01 -0.04 3.20 3.16 1az6A12 HIS 4 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 1az6A12 HIS 4 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 1az6A12 ALA 5 H 0.07 0.15 -0.00 -0.55 8.40 8.07 1az6A12 ALA 5 HA 0.03 0.09 0.29 -0.75 4.34 4.00 1az6A12 ALA 5 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 1az6A12 GLY 6 H 0.02 0.23 0.28 -0.55 8.43 8.42 1az6A12 GLY 6 HA2 -0.02 0.11 0.57 -0.51 4.01 4.17 1az6A12 GLY 6 HA3 -0.02 0.06 0.37 -0.51 4.01 3.91 1az6A12 GLN 7 H -0.10 0.15 0.13 -0.55 8.47 8.11 1az6A12 GLN 7 HA -0.11 0.12 0.92 -0.75 4.36 4.54 1az6A12 GLN 7 HB2 -0.31 -0.04 0.06 -0.04 2.15 1.81 1az6A12 GLN 7 HB3 -0.28 0.12 0.07 -0.04 2.02 1.89 1az6A12 GLN 7 HG2 -0.27 -0.12 0.24 -0.04 2.40 2.20 1az6A12 GLN 7 HG3 -0.42 -0.11 0.06 -0.04 2.39 1.88 1az6A12 GLN 7 HE21 -0.25 -0.13 0.09 -0.04 6.97 6.63 1az6A12 GLN 7 HE22 -0.58 0.07 0.05 -0.04 7.69 7.19 1az6A12 CYS 8 H -0.09 0.57 0.37 -0.55 8.50 8.80 1az6A12 CYS 8 HA -0.05 -0.03 0.91 -0.75 4.58 4.65 1az6A12 CYS 8 HB2 -0.03 0.03 -0.01 -0.04 2.97 2.91 1az6A12 CYS 8 HB3 -0.03 0.03 0.00 -0.04 2.97 2.93 1az6A12 GLY 9 H -0.12 -0.04 0.08 -0.55 8.43 7.81 1az6A12 GLY 9 HA2 -0.11 0.10 0.54 -0.51 4.01 4.02 1az6A12 GLY 9 HA3 -0.04 0.11 0.58 -0.51 4.01 4.15 1az6A12 GLY 10 H -0.03 0.22 0.11 -0.55 8.43 8.19 1az6A12 GLY 10 HA2 0.03 0.19 0.44 -0.51 4.01 4.16 1az6A12 GLY 10 HA3 0.06 -0.14 -0.18 -0.51 4.01 3.23 1az6A12 ILE 11 H 0.03 0.37 0.13 -0.55 8.25 8.23 1az6A12 ILE 11 HA 0.00 0.04 0.39 -0.75 4.18 3.86 1az6A12 ILE 11 HB -0.20 0.04 0.06 -0.04 1.89 1.75 1az6A12 ILE 11 HG12 -0.07 -0.01 0.05 -0.04 1.49 1.42 1az6A12 ILE 11 HG13 -0.05 0.07 0.16 -0.04 1.21 1.35 1az6A12 ILE 11 HG23 -0.41 -0.01 -0.10 -0.04 0.93 0.37 1az6A12 ILE 11 HD13 -0.14 0.02 0.04 -0.04 0.88 0.75 1az6A12 GLY 12 H 0.10 0.16 0.09 -0.55 8.43 8.23 1az6A12 GLY 12 HA2 0.17 0.02 0.39 -0.51 4.01 4.09 1az6A12 GLY 12 HA3 0.33 0.07 0.48 -0.51 4.01 4.38 1az6A12 TYR 13 H 0.27 0.51 -0.50 -0.55 8.29 8.02 1az6A12 TYR 13 HA 0.03 0.09 0.37 -0.75 4.56 4.30 1az6A12 TYR 13 HB2 0.05 0.04 0.02 -0.04 3.06 3.14 1az6A12 TYR 13 HB3 0.01 -0.19 0.11 -0.04 2.98 2.87 1az6A12 TYR 13 HD2 -0.02 0.01 -0.16 -0.04 7.15 6.94 1az6A12 TYR 13 HE2 -0.03 0.01 -0.16 -0.04 6.85 6.63 1az6A12 SER 14 H 0.13 0.63 -0.14 -0.55 8.46 8.53 1az6A12 SER 14 HA 0.09 0.09 0.45 -0.75 4.49 4.36 1az6A12 SER 14 HB2 0.07 -0.03 -0.05 -0.04 3.95 3.90 1az6A12 SER 14 HB3 0.06 0.01 0.17 -0.04 3.93 4.13 1az6A12 GLY 15 H 0.12 0.38 0.12 -0.55 8.43 8.51 1az6A12 GLY 15 HA2 0.06 0.06 0.27 -0.51 4.01 3.89 1az6A12 GLY 15 HA3 0.11 0.07 0.34 -0.51 4.01 4.02 1az6A12 PRO 16 HA 0.01 0.07 0.29 -0.51 4.44 4.30 1az6A12 PRO 16 HB2 0.04 0.02 0.21 -0.04 2.28 2.51 1az6A12 PRO 16 HB3 0.01 0.03 0.12 -0.04 2.02 2.15 1az6A12 PRO 16 HG2 0.03 0.04 0.09 -0.04 2.03 2.14 1az6A12 PRO 16 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1az6A12 PRO 16 HD2 0.06 0.12 0.14 -0.04 3.68 3.96 1az6A12 PRO 16 HD3 0.04 0.13 0.19 -0.04 3.65 3.97 1az6A12 THR 17 H -0.06 0.62 0.32 -0.55 8.28 8.62 1az6A12 THR 17 HA -0.09 0.10 0.50 -0.75 4.39 4.15 1az6A12 THR 17 HB -0.31 0.05 -0.06 -0.04 4.32 3.95 1az6A12 THR 17 HG23 -0.85 0.00 0.01 -0.04 1.22 0.34 1az6A12 VAL 18 H -0.05 0.12 -0.11 -0.55 8.24 7.65 1az6A12 VAL 18 HA -0.06 0.22 0.72 -0.75 4.13 4.26 1az6A12 VAL 18 HB -0.03 -0.03 0.01 -0.04 2.12 2.04 1az6A12 VAL 18 HG13 -0.02 -0.02 0.02 -0.04 0.97 0.91 1az6A12 VAL 18 HG23 -0.02 0.05 0.01 -0.04 0.95 0.95 1az6A12 CYS 19 H -0.04 0.20 0.33 -0.55 8.50 8.45 1az6A12 CYS 19 HA -0.02 0.02 0.58 -0.75 4.58 4.40 1az6A12 CYS 19 HB2 -0.01 0.06 0.12 -0.04 2.97 3.10 1az6A12 CYS 19 HB3 -0.03 0.05 0.03 -0.04 2.97 2.98 1az6A12 ALA 20 H -0.01 0.10 0.14 -0.55 8.40 8.09 1az6A12 ALA 20 HA -0.00 0.13 0.75 -0.75 4.34 4.45 1az6A12 ALA 20 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 1az6A12 SER 21 H -0.00 0.11 0.08 -0.55 8.46 8.10 1az6A12 SER 21 HA -0.00 -0.02 0.14 -0.75 4.49 3.86 1az6A12 SER 21 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.06 1az6A12 SER 21 HB3 -0.00 0.14 0.02 -0.04 3.93 4.05 1az6A12 GLY 22 H -0.00 0.09 0.07 -0.55 8.43 8.05 1az6A12 GLY 22 HA2 -0.00 0.13 0.68 -0.51 4.01 4.31 1az6A12 GLY 22 HA3 0.00 -0.05 0.33 -0.51 4.01 3.79 1az6A12 THR 23 H -0.00 -0.21 0.06 -0.55 8.28 7.59 1az6A12 THR 23 HA -0.00 0.20 0.65 -0.75 4.39 4.49 1az6A12 THR 23 HB -0.00 0.06 -0.01 -0.04 4.32 4.33 1az6A12 THR 23 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.17 1az6A12 THR 24 H 0.00 -0.31 0.02 -0.55 8.28 7.44 1az6A12 THR 24 HA -0.00 0.18 0.57 -0.75 4.39 4.39 1az6A12 THR 24 HB 0.00 0.06 0.11 -0.04 4.32 4.46 1az6A12 THR 24 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 1az6A12 CYS 25 H 0.00 0.18 0.01 -0.55 8.50 8.15 1az6A12 CYS 25 HA 0.01 -0.09 0.45 -0.75 4.58 4.19 1az6A12 CYS 25 HB2 0.00 0.12 -0.17 -0.04 2.97 2.88 1az6A12 CYS 25 HB3 0.01 -0.01 0.01 -0.04 2.97 2.94 1az6A12 GLN 26 H 0.02 0.32 0.35 -0.55 8.47 8.62 1az6A12 GLN 26 HA 0.01 0.12 0.68 -0.75 4.36 4.42 1az6A12 GLN 26 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 1az6A12 GLN 26 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1az6A12 GLN 26 HG2 -0.00 0.01 -0.02 -0.04 2.40 2.35 1az6A12 GLN 26 HG3 -0.01 -0.02 -0.19 -0.04 2.39 2.13 1az6A12 GLN 26 HE21 -0.00 -0.02 0.06 -0.04 6.97 6.97 1az6A12 GLN 26 HE22 -0.01 0.04 0.08 -0.04 7.69 7.76 1az6A12 VAL 27 H -0.01 0.23 0.15 -0.55 8.24 8.06 1az6A12 VAL 27 HA 0.02 -0.06 0.86 -0.75 4.13 4.19 1az6A12 VAL 27 HB 0.01 0.01 -0.12 -0.04 2.12 1.97 1az6A12 VAL 27 HG13 -0.02 0.01 0.08 -0.04 0.97 0.99 1az6A12 VAL 27 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 1az6A12 LEU 28 H -0.23 0.03 0.06 -0.55 8.37 7.67 1az6A12 LEU 28 HA -0.12 0.13 0.61 -0.75 4.35 4.22 1az6A12 LEU 28 HB2 -0.68 -0.07 0.09 -0.04 1.64 0.94 1az6A12 LEU 28 HB3 -0.24 0.05 -0.03 -0.04 1.64 1.37 1az6A12 LEU 28 HG -0.11 0.04 -0.04 -0.04 1.64 1.49 1az6A12 LEU 28 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.62 1az6A12 LEU 28 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.71 1az6A12 ASN 29 H -0.31 -0.04 -0.10 -0.55 8.53 7.54 1az6A12 ASN 29 HA -0.04 0.16 0.59 -0.75 4.76 4.71 1az6A12 ASN 29 HB2 0.01 -0.05 -0.63 -0.04 2.88 2.17 1az6A12 ASN 29 HB3 0.08 -0.07 0.02 -0.04 2.79 2.77 1az6A12 ASN 29 HD21 0.19 0.50 -0.04 -0.04 7.03 7.64 1az6A12 ASN 29 HD22 0.08 -0.03 -0.01 -0.04 7.74 7.73 1az6A12 PRO 30 HA -0.08 0.18 0.65 -0.51 4.44 4.68 1az6A12 PRO 30 HB2 -0.19 -0.03 0.11 -0.04 2.28 2.13 1az6A12 PRO 30 HB3 -0.14 0.06 0.11 -0.04 2.02 2.01 1az6A12 PRO 30 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 1az6A12 PRO 30 HG3 -0.01 0.09 0.05 -0.04 2.03 2.11 1az6A12 PRO 30 HD2 0.09 0.04 0.20 -0.04 3.68 3.97 1az6A12 PRO 30 HD3 0.01 0.18 0.05 -0.04 3.65 3.85 1az6A12 TYR 31 H 0.16 0.15 0.03 -0.55 8.29 8.08 1az6A12 TYR 31 HA 0.10 0.15 0.38 -0.75 4.56 4.43 1az6A12 TYR 31 HB2 0.07 -0.02 0.19 -0.04 3.06 3.26 1az6A12 TYR 31 HB3 0.10 0.05 0.12 -0.04 2.98 3.21 1az6A12 TYR 31 HD2 0.05 0.06 -0.08 -0.04 7.15 7.14 1az6A12 TYR 31 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 1az6A12 TYR 32 H 0.15 0.73 0.32 -0.55 8.29 8.94 1az6A12 TYR 32 HA 0.09 0.05 -0.02 -0.75 4.56 3.94 1az6A12 TYR 32 HB2 0.03 -0.07 0.17 -0.04 3.06 3.15 1az6A12 TYR 32 HB3 0.12 0.22 0.20 -0.04 2.98 3.48 1az6A12 TYR 32 HD2 0.04 0.05 0.05 -0.04 7.15 7.24 1az6A12 TYR 32 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 1az6A12 SER 33 H 0.10 0.15 0.07 -0.55 8.46 8.23 1az6A12 SER 33 HA 0.18 0.12 0.17 -0.75 4.49 4.21 1az6A12 SER 33 HB2 0.05 0.11 0.33 -0.04 3.95 4.41 1az6A12 SER 33 HB3 0.01 -0.10 -0.01 -0.04 3.93 3.79 1az6A12 GLN 34 H 0.16 0.76 0.30 -0.55 8.47 9.15 1az6A12 GLN 34 HA 0.08 0.18 0.70 -0.75 4.36 4.56 1az6A12 GLN 34 HB2 0.30 -0.10 0.06 -0.04 2.15 2.36 1az6A12 GLN 34 HB3 0.10 -0.08 0.03 -0.04 2.02 2.02 1az6A12 GLN 34 HG2 0.08 -0.02 -0.20 -0.04 2.40 2.21 1az6A12 GLN 34 HG3 0.15 0.11 -0.12 -0.04 2.39 2.49 1az6A12 GLN 34 HE21 0.34 -0.02 -0.04 -0.04 6.97 7.21 1az6A12 GLN 34 HE22 0.10 -0.01 -0.03 -0.04 7.69 7.71 1az6A12 CYS 35 H 0.01 0.73 0.21 -0.55 8.50 8.91 1az6A12 CYS 35 HA 0.00 0.13 0.22 -0.75 4.58 4.18 1az6A12 CYS 35 HB2 -0.02 0.03 -0.18 -0.04 2.97 2.75 1az6A12 CYS 35 HB3 -0.00 -0.02 0.10 -0.04 2.97 3.01 1az6A12 LEU 36 H 0.02 0.47 0.36 -0.55 8.37 8.67 1az6A12 LEU 36 HA 0.01 0.25 0.60 -0.75 4.35 4.45 1az6A12 LEU 36 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1az6A12 LEU 36 HB3 0.00 0.03 0.06 -0.04 1.64 1.69 1az6A12 LEU 36 HG 0.01 0.07 -0.00 -0.04 1.64 1.67 1az6A12 LEU 36 HD13 0.02 0.04 -0.38 -0.04 0.93 0.58 1az6A12 LEU 36 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83