============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 17 0.900 10.813 -5.730 -5.489 -99.200 -91.000 TYR 22 0.840 21.166 -6.381 -4.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzbA6 CYS 1 HA 0.00 -0.35 0.28 -0.75 4.58 3.75 1bzbA6 CYS 1 HB2 0.00 0.09 0.11 -0.04 2.97 3.13 1bzbA6 CYS 1 HB3 0.00 0.05 0.06 -0.04 2.97 3.04 1bzbA6 SER 2 H 0.00 -0.12 0.10 -0.55 8.46 7.90 1bzbA6 SER 2 HA 0.00 0.17 0.45 -0.75 4.49 4.35 1bzbA6 SER 2 HB2 0.00 0.03 0.20 -0.04 3.95 4.14 1bzbA6 SER 2 HB3 0.00 0.16 -0.05 -0.04 3.93 4.01 1bzbA6 ASN 3 H 0.00 0.00 0.09 -0.55 8.53 8.08 1bzbA6 ASN 3 HA 0.00 0.15 0.38 -0.75 4.76 4.54 1bzbA6 ASN 3 HB2 0.00 0.05 0.01 -0.04 2.88 2.90 1bzbA6 ASN 3 HB3 0.00 0.26 0.25 -0.04 2.79 3.26 1bzbA6 ASN 3 HD21 0.00 0.00 -0.27 -0.04 7.03 6.72 1bzbA6 ASN 3 HD22 0.00 0.00 -0.26 -0.04 7.74 7.44 1bzbA6 LEU 4 H 0.00 -0.13 0.17 -0.55 8.37 7.86 1bzbA6 LEU 4 HA 0.00 -0.09 0.38 -0.75 4.35 3.89 1bzbA6 LEU 4 HB2 0.00 0.25 0.28 -0.04 1.64 2.14 1bzbA6 LEU 4 HB3 0.00 0.02 0.13 -0.04 1.64 1.75 1bzbA6 LEU 4 HG 0.00 -0.08 -0.39 -0.04 1.64 1.13 1bzbA6 LEU 4 HD13 0.00 0.04 -0.04 -0.04 0.93 0.89 1bzbA6 LEU 4 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 1bzbA6 SER 5 H 0.00 -0.15 0.08 -0.55 8.46 7.84 1bzbA6 SER 5 HA 0.00 0.27 0.69 -0.75 4.49 4.69 1bzbA6 SER 5 HB2 0.00 -0.12 0.09 -0.04 3.95 3.87 1bzbA6 SER 5 HB3 0.00 0.09 0.04 -0.04 3.93 4.02 1bzbA6 THR 6 H 0.00 0.19 0.17 -0.55 8.28 8.09 1bzbA6 THR 6 HA -0.00 0.17 0.51 -0.75 4.39 4.31 1bzbA6 THR 6 HB -0.00 0.06 0.13 -0.04 4.32 4.47 1bzbA6 THR 6 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 1bzbA6 CYS 7 H 0.00 -0.11 -0.07 -0.55 8.50 7.77 1bzbA6 CYS 7 HA 0.00 0.20 0.45 -0.75 4.58 4.47 1bzbA6 CYS 7 HB2 0.00 0.11 0.16 -0.04 2.97 3.20 1bzbA6 CYS 7 HB3 0.00 -0.17 0.11 -0.04 2.97 2.87 1bzbA6 VAL 8 H 0.00 -0.05 -0.34 -0.55 8.24 7.30 1bzbA6 VAL 8 HA 0.00 0.11 0.41 -0.75 4.13 3.90 1bzbA6 VAL 8 HB 0.00 0.12 0.01 -0.04 2.12 2.21 1bzbA6 VAL 8 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1bzbA6 VAL 8 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.82 1bzbA6 LEU 9 H 0.00 0.51 -0.08 -0.55 8.37 8.26 1bzbA6 LEU 9 HA 0.00 0.04 0.43 -0.75 4.35 4.07 1bzbA6 LEU 9 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 1bzbA6 LEU 9 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1bzbA6 LEU 9 HG 0.00 0.06 0.09 -0.04 1.64 1.75 1bzbA6 LEU 9 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1bzbA6 LEU 9 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1bzbA6 GLY 10 H 0.00 0.37 -0.37 -0.55 8.43 7.88 1bzbA6 GLY 10 HA2 0.00 0.03 0.44 -0.51 4.01 3.96 1bzbA6 GLY 10 HA3 0.00 0.10 0.32 -0.51 4.01 3.91 1bzbA6 LYS 11 H 0.01 0.48 -0.12 -0.55 8.42 8.23 1bzbA6 LYS 11 HA 0.01 0.04 0.46 -0.75 4.32 4.08 1bzbA6 LYS 11 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1bzbA6 LYS 11 HB3 0.01 0.08 0.19 -0.04 1.79 2.03 1bzbA6 LYS 11 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1bzbA6 LYS 11 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.36 1bzbA6 LYS 11 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1bzbA6 LYS 11 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1bzbA6 LYS 11 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1bzbA6 LYS 11 HE3 0.01 -0.04 0.08 -0.04 2.99 3.00 1bzbA6 LEU 12 H 0.01 0.56 -0.08 -0.55 8.37 8.32 1bzbA6 LEU 12 HA 0.02 0.02 0.51 -0.75 4.35 4.14 1bzbA6 LEU 12 HB2 0.01 0.09 0.17 -0.04 1.64 1.87 1bzbA6 LEU 12 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1bzbA6 LEU 12 HG 0.01 0.10 0.06 -0.04 1.64 1.77 1bzbA6 LEU 12 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1bzbA6 LEU 12 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1bzbA6 SER 13 H 0.01 0.57 -0.11 -0.55 8.46 8.38 1bzbA6 SER 13 HA 0.02 0.00 0.41 -0.75 4.49 4.17 1bzbA6 SER 13 HB2 0.00 0.02 0.14 -0.04 3.95 4.08 1bzbA6 SER 13 HB3 0.00 0.11 0.17 -0.04 3.93 4.18 1bzbA6 GLN 14 H 0.02 0.46 -0.25 -0.55 8.47 8.15 1bzbA6 GLN 14 HA 0.07 0.03 0.51 -0.75 4.36 4.22 1bzbA6 GLN 14 HB2 0.02 0.08 0.14 -0.04 2.15 2.36 1bzbA6 GLN 14 HB3 0.03 0.09 0.17 -0.04 2.02 2.28 1bzbA6 GLN 14 HG2 0.05 -0.03 -0.06 -0.04 2.40 2.32 1bzbA6 GLN 14 HG3 0.05 -0.02 0.06 -0.04 2.39 2.44 1bzbA6 GLN 14 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1bzbA6 GLN 14 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1bzbA6 GLU 15 H 0.03 0.55 -0.08 -0.55 8.60 8.56 1bzbA6 GLU 15 HA 0.03 0.01 0.41 -0.75 4.29 3.99 1bzbA6 GLU 15 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 1bzbA6 GLU 15 HB3 0.02 0.06 0.24 -0.04 1.99 2.27 1bzbA6 GLU 15 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1bzbA6 GLU 15 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.16 1bzbA6 LEU 16 H 0.04 0.63 0.01 -0.55 8.37 8.51 1bzbA6 LEU 16 HA 0.03 0.02 0.45 -0.75 4.35 4.09 1bzbA6 LEU 16 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 1bzbA6 LEU 16 HB3 0.03 -0.01 0.11 -0.04 1.64 1.73 1bzbA6 LEU 16 HG 0.05 0.14 0.14 -0.04 1.64 1.92 1bzbA6 LEU 16 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.78 1bzbA6 LEU 16 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 1bzbA6 HIS 17 H 0.12 0.29 -0.51 -0.55 8.41 7.77 1bzbA6 HIS 17 HA 0.00 0.03 0.56 -0.75 4.63 4.46 1bzbA6 HIS 17 HB2 -0.00 0.04 0.14 -0.04 3.26 3.39 1bzbA6 HIS 17 HB3 -0.00 0.14 0.20 -0.04 3.20 3.50 1bzbA6 HIS 17 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.86 1bzbA6 HIS 17 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 1bzbA6 LYS 18 H 0.02 0.56 0.01 -0.55 8.42 8.46 1bzbA6 LYS 18 HA -0.15 0.01 0.44 -0.75 4.32 3.87 1bzbA6 LYS 18 HB2 0.00 0.10 0.24 -0.04 1.87 2.17 1bzbA6 LYS 18 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.74 1bzbA6 LYS 18 HG2 0.00 -0.04 0.06 -0.04 1.46 1.45 1bzbA6 LYS 18 HG3 0.04 0.16 0.07 -0.04 1.46 1.69 1bzbA6 LYS 18 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1bzbA6 LYS 18 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1bzbA6 LYS 18 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1bzbA6 LYS 18 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1bzbA6 LEU 19 H -0.01 0.47 -0.06 -0.55 8.37 8.23 1bzbA6 LEU 19 HA 0.04 0.05 0.46 -0.75 4.35 4.14 1bzbA6 LEU 19 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 1bzbA6 LEU 19 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1bzbA6 LEU 19 HG 0.02 0.10 0.12 -0.04 1.64 1.83 1bzbA6 LEU 19 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1bzbA6 LEU 19 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1bzbA6 GLN 20 H -0.03 0.24 -0.42 -0.55 8.47 7.72 1bzbA6 GLN 20 HA 0.07 0.00 0.45 -0.75 4.36 4.13 1bzbA6 GLN 20 HB2 0.03 0.06 0.17 -0.04 2.15 2.36 1bzbA6 GLN 20 HB3 -0.05 0.06 0.25 -0.04 2.02 2.25 1bzbA6 GLN 20 HG2 -0.01 0.01 -0.22 -0.04 2.40 2.15 1bzbA6 GLN 20 HG3 0.04 -0.05 0.03 -0.04 2.39 2.37 1bzbA6 GLN 20 HE21 0.19 0.05 0.02 -0.04 6.97 7.19 1bzbA6 GLN 20 HE22 0.14 -0.06 -0.01 -0.04 7.69 7.72 1bzbA6 THR 21 H -0.26 0.56 -0.01 -0.55 8.28 8.02 1bzbA6 THR 21 HA -0.36 0.05 0.52 -0.75 4.39 3.84 1bzbA6 THR 21 HB -0.43 -0.03 0.08 -0.04 4.32 3.90 1bzbA6 THR 21 HG23 -0.33 0.01 -0.06 -0.04 1.22 0.80 1bzbA6 TYR 22 H -0.06 0.36 -0.21 -0.55 8.29 7.82 1bzbA6 TYR 22 HA -0.05 0.08 0.34 -0.75 4.56 4.18 1bzbA6 TYR 22 HB2 -0.03 -0.11 0.08 -0.04 3.06 2.96 1bzbA6 TYR 22 HB3 -0.03 0.11 0.02 -0.04 2.98 3.04 1bzbA6 TYR 22 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.08 1bzbA6 TYR 22 HE2 -0.01 -0.05 0.04 -0.04 6.85 6.79 1bzbA6 PRO 23 HA -0.04 0.14 0.40 -0.51 4.44 4.42 1bzbA6 PRO 23 HB2 -0.01 0.01 0.17 -0.04 2.28 2.40 1bzbA6 PRO 23 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1bzbA6 PRO 23 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1bzbA6 PRO 23 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.02 1bzbA6 PRO 23 HD2 0.01 0.08 0.09 -0.04 3.68 3.83 1bzbA6 PRO 23 HD3 -0.08 0.16 0.14 -0.04 3.65 3.83 1bzbA6 ARG 24 H 0.08 0.61 -0.09 -0.55 8.46 8.51 1bzbA6 ARG 24 HA 0.04 0.11 0.49 -0.75 4.34 4.22 1bzbA6 ARG 24 HB2 0.11 0.05 0.19 -0.04 1.90 2.21 1bzbA6 ARG 24 HB3 0.04 -0.04 0.12 -0.04 1.80 1.88 1bzbA6 ARG 24 HG2 0.05 0.01 -0.08 -0.04 1.67 1.61 1bzbA6 ARG 24 HG3 0.14 -0.00 -0.21 -0.04 1.67 1.56 1bzbA6 ARG 24 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1bzbA6 ARG 24 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1bzbA6 THR 25 H 0.02 0.61 0.05 -0.55 8.28 8.41 1bzbA6 THR 25 HA 0.01 0.05 0.56 -0.75 4.39 4.25 1bzbA6 THR 25 HB 0.01 0.10 -0.19 -0.04 4.32 4.20 1bzbA6 THR 25 HG23 -0.00 -0.02 -0.22 -0.04 1.22 0.94 1bzbA6 ASP 26 H 0.01 0.26 0.16 -0.55 8.40 8.28 1bzbA6 ASP 26 HA 0.00 0.15 0.61 -0.75 4.63 4.64 1bzbA6 ASP 26 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.63 1bzbA6 ASP 26 HB3 0.00 -0.13 -0.03 -0.04 2.70 2.50 1bzbA6 VAL 27 H 0.00 0.19 -0.16 -0.55 8.24 7.72 1bzbA6 VAL 27 HA 0.00 0.09 0.56 -0.75 4.13 4.03 1bzbA6 VAL 27 HB 0.00 0.11 -0.09 -0.04 2.12 2.10 1bzbA6 VAL 27 HG13 0.00 0.01 -0.04 -0.04 0.97 0.89 1bzbA6 VAL 27 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1bzbA6 GLY 28 H 0.00 0.13 0.02 -0.55 8.43 8.04 1bzbA6 GLY 28 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 1bzbA6 GLY 28 HA3 0.00 0.12 0.62 -0.51 4.01 4.25 1bzbA6 ALA 29 H 0.00 0.15 0.09 -0.55 8.40 8.09 1bzbA6 ALA 29 HA 0.00 0.16 0.60 -0.75 4.34 4.35 1bzbA6 ALA 29 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30 1bzbA6 GLY 30 H 0.00 0.17 0.08 -0.55 8.43 8.14 1bzbA6 GLY 30 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 1bzbA6 GLY 30 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 1bzbA6 THR 31 H 0.00 0.14 0.29 -0.55 8.28 8.17 1bzbA6 THR 31 HA 0.01 0.09 0.41 -0.75 4.39 4.14 1bzbA6 THR 31 HB 0.00 -0.02 0.09 -0.04 4.32 4.36 1bzbA6 THR 31 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 1bzbA6 PRO 32 HA 0.00 0.10 0.16 -0.51 4.44 4.20 1bzbA6 PRO 32 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 1bzbA6 PRO 32 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1bzbA6 PRO 32 HG2 0.00 0.03 0.02 -0.04 2.03 2.03 1bzbA6 PRO 32 HG3 0.00 0.05 0.01 -0.04 2.03 2.04 1bzbA6 PRO 32 HD2 0.00 0.04 -0.06 -0.04 3.68 3.62 1bzbA6 PRO 32 HD3 0.00 0.04 0.14 -0.04 3.65 3.79