============================================================================= 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 9.573 -5.539 -5.669 -99.200 -91.000 TYR 22 0.840 18.409 -6.248 -4.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzbA9 CYS 1 HA 0.00 -0.08 0.18 -0.75 4.58 3.92 1bzbA9 CYS 1 HB2 0.00 -0.01 0.05 -0.04 2.97 2.97 1bzbA9 CYS 1 HB3 0.00 -0.01 0.11 -0.04 2.97 3.03 1bzbA9 SER 2 H 0.00 0.08 0.11 -0.55 8.46 8.10 1bzbA9 SER 2 HA 0.00 0.07 0.69 -0.75 4.49 4.50 1bzbA9 SER 2 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 1bzbA9 SER 2 HB3 -0.00 0.05 0.13 -0.04 3.93 4.07 1bzbA9 ASN 3 H -0.00 0.11 0.16 -0.55 8.53 8.26 1bzbA9 ASN 3 HA -0.00 0.09 0.31 -0.75 4.76 4.40 1bzbA9 ASN 3 HB2 -0.00 -0.08 0.18 -0.04 2.88 2.94 1bzbA9 ASN 3 HB3 -0.00 0.07 0.05 -0.04 2.79 2.87 1bzbA9 ASN 3 HD21 -0.00 0.00 -0.27 -0.04 7.03 6.72 1bzbA9 ASN 3 HD22 -0.00 0.00 -0.27 -0.04 7.74 7.43 1bzbA9 LEU 4 H -0.00 0.12 0.06 -0.55 8.37 8.00 1bzbA9 LEU 4 HA -0.00 0.10 0.53 -0.75 4.35 4.22 1bzbA9 LEU 4 HB2 0.00 0.02 0.17 -0.04 1.64 1.78 1bzbA9 LEU 4 HB3 0.00 0.18 -0.07 -0.04 1.64 1.70 1bzbA9 LEU 4 HG -0.00 -0.02 0.06 -0.04 1.64 1.64 1bzbA9 LEU 4 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1bzbA9 LEU 4 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 1bzbA9 SER 5 H -0.00 0.01 0.05 -0.55 8.46 7.98 1bzbA9 SER 5 HA -0.00 0.26 0.81 -0.75 4.49 4.81 1bzbA9 SER 5 HB2 -0.00 0.11 -0.07 -0.04 3.95 3.95 1bzbA9 SER 5 HB3 -0.00 -0.09 0.15 -0.04 3.93 3.94 1bzbA9 THR 6 H -0.00 0.14 0.18 -0.55 8.28 8.05 1bzbA9 THR 6 HA -0.00 0.17 0.60 -0.75 4.39 4.40 1bzbA9 THR 6 HB -0.00 0.02 0.11 -0.04 4.32 4.41 1bzbA9 THR 6 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 1bzbA9 CYS 7 H -0.00 -0.01 -0.06 -0.55 8.50 7.88 1bzbA9 CYS 7 HA -0.00 0.14 0.47 -0.75 4.58 4.44 1bzbA9 CYS 7 HB2 -0.00 0.16 0.01 -0.04 2.97 3.10 1bzbA9 CYS 7 HB3 -0.00 -0.12 -0.07 -0.04 2.97 2.74 1bzbA9 VAL 8 H -0.00 -0.05 -0.44 -0.55 8.24 7.20 1bzbA9 VAL 8 HA 0.00 0.08 0.33 -0.75 4.13 3.79 1bzbA9 VAL 8 HB -0.00 0.07 -0.11 -0.04 2.12 2.05 1bzbA9 VAL 8 HG13 0.00 0.02 -0.10 -0.04 0.97 0.84 1bzbA9 VAL 8 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 1bzbA9 LEU 9 H -0.00 0.44 -0.22 -0.55 8.37 8.04 1bzbA9 LEU 9 HA -0.00 0.02 0.39 -0.75 4.35 4.00 1bzbA9 LEU 9 HB2 -0.00 0.05 0.16 -0.04 1.64 1.81 1bzbA9 LEU 9 HB3 -0.00 0.03 0.19 -0.04 1.64 1.82 1bzbA9 LEU 9 HG -0.01 0.02 -0.18 -0.04 1.64 1.44 1bzbA9 LEU 9 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1bzbA9 LEU 9 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1bzbA9 GLY 10 H -0.00 0.45 -0.32 -0.55 8.43 8.01 1bzbA9 GLY 10 HA2 -0.01 0.01 0.42 -0.51 4.01 3.93 1bzbA9 GLY 10 HA3 -0.00 0.08 0.30 -0.51 4.01 3.88 1bzbA9 LYS 11 H 0.00 0.41 -0.23 -0.55 8.42 8.05 1bzbA9 LYS 11 HA 0.01 0.04 0.32 -0.75 4.32 3.93 1bzbA9 LYS 11 HB2 0.00 0.08 0.10 -0.04 1.87 2.02 1bzbA9 LYS 11 HB3 0.00 0.04 0.23 -0.04 1.79 2.03 1bzbA9 LYS 11 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1bzbA9 LYS 11 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.25 1bzbA9 LYS 11 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1bzbA9 LYS 11 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1bzbA9 LYS 11 HE2 0.01 -0.04 0.08 -0.04 2.99 3.00 1bzbA9 LYS 11 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1bzbA9 LEU 12 H 0.00 0.42 0.07 -0.55 8.37 8.32 1bzbA9 LEU 12 HA 0.01 0.03 0.51 -0.75 4.35 4.14 1bzbA9 LEU 12 HB2 0.00 -0.01 0.07 -0.04 1.64 1.67 1bzbA9 LEU 12 HB3 0.00 -0.00 0.10 -0.04 1.64 1.70 1bzbA9 LEU 12 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1bzbA9 LEU 12 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1bzbA9 LEU 12 HD23 0.00 0.01 0.02 -0.04 0.89 0.87 1bzbA9 SER 13 H 0.01 0.33 -0.36 -0.55 8.46 7.89 1bzbA9 SER 13 HA 0.01 0.01 0.48 -0.75 4.49 4.24 1bzbA9 SER 13 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1bzbA9 SER 13 HB3 -0.00 0.09 0.15 -0.04 3.93 4.13 1bzbA9 GLN 14 H 0.02 0.55 -0.16 -0.55 8.47 8.34 1bzbA9 GLN 14 HA 0.08 0.02 0.45 -0.75 4.36 4.16 1bzbA9 GLN 14 HB2 0.02 0.07 0.17 -0.04 2.15 2.37 1bzbA9 GLN 14 HB3 0.03 0.13 0.22 -0.04 2.02 2.35 1bzbA9 GLN 14 HG2 0.05 -0.03 -0.15 -0.04 2.40 2.23 1bzbA9 GLN 14 HG3 0.07 -0.02 0.05 -0.04 2.39 2.44 1bzbA9 GLN 14 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 1bzbA9 GLN 14 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 1bzbA9 GLU 15 H 0.03 0.46 -0.06 -0.55 8.60 8.48 1bzbA9 GLU 15 HA 0.02 0.02 0.42 -0.75 4.29 4.00 1bzbA9 GLU 15 HB2 0.01 0.08 0.21 -0.04 2.09 2.35 1bzbA9 GLU 15 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1bzbA9 GLU 15 HG2 0.01 -0.03 0.05 -0.04 2.34 2.34 1bzbA9 GLU 15 HG3 0.02 0.18 0.09 -0.04 2.34 2.58 1bzbA9 LEU 16 H 0.02 0.59 -0.09 -0.55 8.37 8.34 1bzbA9 LEU 16 HA -0.02 -0.06 0.44 -0.75 4.35 3.95 1bzbA9 LEU 16 HB2 0.02 0.15 0.18 -0.04 1.64 1.96 1bzbA9 LEU 16 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.60 1bzbA9 LEU 16 HG 0.00 0.05 0.12 -0.04 1.64 1.77 1bzbA9 LEU 16 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1bzbA9 LEU 16 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1bzbA9 HIS 17 H 0.11 0.47 -0.24 -0.55 8.41 8.21 1bzbA9 HIS 17 HA -0.02 0.01 0.43 -0.75 4.63 4.29 1bzbA9 HIS 17 HB2 -0.00 -0.01 0.12 -0.04 3.26 3.33 1bzbA9 HIS 17 HB3 0.00 0.09 0.17 -0.04 3.20 3.42 1bzbA9 HIS 17 HD2 0.02 -0.01 -0.09 -0.04 6.97 6.85 1bzbA9 HIS 17 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 1bzbA9 LYS 18 H 0.03 0.43 -0.19 -0.55 8.42 8.14 1bzbA9 LYS 18 HA -0.05 0.06 0.54 -0.75 4.32 4.10 1bzbA9 LYS 18 HB2 0.02 0.05 0.22 -0.04 1.87 2.12 1bzbA9 LYS 18 HB3 0.03 -0.06 0.01 -0.04 1.79 1.73 1bzbA9 LYS 18 HG2 0.08 0.13 0.03 -0.04 1.46 1.66 1bzbA9 LYS 18 HG3 0.04 -0.09 -0.02 -0.04 1.46 1.35 1bzbA9 LYS 18 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1bzbA9 LYS 18 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 1bzbA9 LYS 18 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.94 1bzbA9 LYS 18 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1bzbA9 LEU 19 H -0.02 0.54 0.12 -0.55 8.37 8.45 1bzbA9 LEU 19 HA 0.03 0.04 0.40 -0.75 4.35 4.07 1bzbA9 LEU 19 HB2 -0.03 -0.10 0.10 -0.04 1.64 1.58 1bzbA9 LEU 19 HB3 -0.01 0.00 0.13 -0.04 1.64 1.73 1bzbA9 LEU 19 HG -0.06 0.11 0.20 -0.04 1.64 1.86 1bzbA9 LEU 19 HD13 -0.07 -0.07 -0.05 -0.04 0.93 0.70 1bzbA9 LEU 19 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1bzbA9 GLN 20 H -0.17 0.41 -0.11 -0.55 8.47 8.06 1bzbA9 GLN 20 HA -0.24 -0.03 0.33 -0.75 4.36 3.67 1bzbA9 GLN 20 HB2 -0.25 0.17 -0.07 -0.04 2.15 1.96 1bzbA9 GLN 20 HB3 -0.67 0.07 -0.13 -0.04 2.02 1.24 1bzbA9 GLN 20 HG2 -0.27 -0.02 0.02 -0.04 2.40 2.08 1bzbA9 GLN 20 HG3 -0.14 -0.07 0.02 -0.04 2.39 2.17 1bzbA9 GLN 20 HE21 -0.11 0.01 0.12 -0.04 6.97 6.95 1bzbA9 GLN 20 HE22 -0.06 -0.09 0.05 -0.04 7.69 7.55 1bzbA9 THR 21 H -0.22 -0.03 -0.11 -0.55 8.28 7.37 1bzbA9 THR 21 HA -0.12 -0.09 0.36 -0.75 4.39 3.79 1bzbA9 THR 21 HB -0.15 0.16 0.03 -0.04 4.32 4.32 1bzbA9 THR 21 HG23 -0.04 -0.03 0.17 -0.04 1.22 1.29 1bzbA9 TYR 22 H -0.16 0.20 -0.07 -0.55 8.29 7.71 1bzbA9 TYR 22 HA -0.01 0.13 0.76 -0.75 4.56 4.68 1bzbA9 TYR 22 HB2 -0.02 0.00 0.09 -0.04 3.06 3.09 1bzbA9 TYR 22 HB3 -0.02 -0.12 0.03 -0.04 2.98 2.83 1bzbA9 TYR 22 HD2 -0.03 -0.01 -0.02 -0.04 7.15 7.05 1bzbA9 TYR 22 HE2 -0.06 -0.03 -0.02 -0.04 6.85 6.70 1bzbA9 PRO 23 HA 0.04 0.09 0.45 -0.51 4.44 4.52 1bzbA9 PRO 23 HB2 0.01 -0.05 0.08 -0.04 2.28 2.28 1bzbA9 PRO 23 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1bzbA9 PRO 23 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 1bzbA9 PRO 23 HG3 0.04 0.07 0.08 -0.04 2.03 2.19 1bzbA9 PRO 23 HD2 -0.01 -0.04 0.17 -0.04 3.68 3.76 1bzbA9 PRO 23 HD3 0.07 0.35 0.24 -0.04 3.65 4.27 1bzbA9 ARG 24 H 0.01 0.11 -0.15 -0.55 8.46 7.87 1bzbA9 ARG 24 HA 0.01 0.13 0.70 -0.75 4.34 4.42 1bzbA9 ARG 24 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.93 1bzbA9 ARG 24 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 1bzbA9 ARG 24 HG2 0.00 0.06 -0.04 -0.04 1.67 1.65 1bzbA9 ARG 24 HG3 0.00 -0.04 -0.10 -0.04 1.67 1.48 1bzbA9 ARG 24 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1bzbA9 ARG 24 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1bzbA9 THR 25 H 0.02 0.18 -0.09 -0.55 8.28 7.84 1bzbA9 THR 25 HA 0.04 0.39 0.49 -0.75 4.39 4.56 1bzbA9 THR 25 HB 0.04 0.01 0.14 -0.04 4.32 4.46 1bzbA9 THR 25 HG23 0.06 0.04 -0.01 -0.04 1.22 1.27 1bzbA9 ASP 26 H 0.00 0.43 -0.37 -0.55 8.40 7.91 1bzbA9 ASP 26 HA 0.00 0.02 0.43 -0.75 4.63 4.33 1bzbA9 ASP 26 HB2 -0.01 -0.02 -0.02 -0.04 2.71 2.63 1bzbA9 ASP 26 HB3 -0.01 0.07 0.04 -0.04 2.70 2.76 1bzbA9 VAL 27 H 0.00 0.11 0.04 -0.55 8.24 7.84 1bzbA9 VAL 27 HA 0.00 0.17 0.51 -0.75 4.13 4.06 1bzbA9 VAL 27 HB 0.01 0.22 -0.13 -0.04 2.12 2.18 1bzbA9 VAL 27 HG13 0.01 -0.00 0.05 -0.04 0.97 0.99 1bzbA9 VAL 27 HG23 0.01 0.01 0.07 -0.04 0.95 0.99 1bzbA9 GLY 28 H -0.00 0.21 -0.12 -0.55 8.43 7.98 1bzbA9 GLY 28 HA2 -0.00 0.10 0.57 -0.51 4.01 4.17 1bzbA9 GLY 28 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 1bzbA9 ALA 29 H 0.00 0.42 0.14 -0.55 8.40 8.41 1bzbA9 ALA 29 HA 0.00 0.06 0.25 -0.75 4.34 3.89 1bzbA9 ALA 29 HB3 0.00 0.04 0.13 -0.04 1.41 1.53 1bzbA9 GLY 30 H 0.00 0.12 -0.51 -0.55 8.43 7.50 1bzbA9 GLY 30 HA2 -0.00 0.13 0.37 -0.51 4.01 3.99 1bzbA9 GLY 30 HA3 0.00 0.06 0.21 -0.51 4.01 3.77 1bzbA9 THR 31 H 0.00 0.44 -0.22 -0.55 8.28 7.95 1bzbA9 THR 31 HA 0.01 0.04 0.34 -0.75 4.39 4.03 1bzbA9 THR 31 HB 0.00 0.03 0.10 -0.04 4.32 4.42 1bzbA9 THR 31 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1bzbA9 PRO 32 HA 0.01 0.10 0.31 -0.51 4.44 4.35 1bzbA9 PRO 32 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1bzbA9 PRO 32 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 1bzbA9 PRO 32 HG2 0.00 0.06 -0.03 -0.04 2.03 2.02 1bzbA9 PRO 32 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 1bzbA9 PRO 32 HD2 0.00 0.05 0.09 -0.04 3.68 3.77 1bzbA9 PRO 32 HD3 0.01 0.08 0.08 -0.04 3.65 3.78