============================================================================= 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 -0.982 -1.840 -6.373 -99.200 -91.000 TYR 22 0.840 -1.116 9.133 -0.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1byvA6 CYS 1 HA 0.00 -0.05 0.20 -0.75 4.58 3.98 1byvA6 CYS 1 HB2 0.00 0.11 0.07 -0.04 2.97 3.11 1byvA6 CYS 1 HB3 0.00 -0.02 0.14 -0.04 2.97 3.05 1byvA6 SER 2 H -0.00 0.15 0.09 -0.55 8.46 8.15 1byvA6 SER 2 HA -0.00 0.03 0.30 -0.75 4.49 4.07 1byvA6 SER 2 HB2 0.00 0.14 -0.15 -0.04 3.95 3.90 1byvA6 SER 2 HB3 -0.00 0.01 0.15 -0.04 3.93 4.05 1byvA6 ASN 3 H -0.00 -0.11 -0.17 -0.55 8.53 7.70 1byvA6 ASN 3 HA -0.00 0.25 0.63 -0.75 4.76 4.88 1byvA6 ASN 3 HB2 -0.00 -0.31 0.05 -0.04 2.88 2.58 1byvA6 ASN 3 HB3 -0.00 -0.16 0.05 -0.04 2.79 2.63 1byvA6 ASN 3 HD21 -0.00 0.00 -0.08 -0.04 7.03 6.90 1byvA6 ASN 3 HD22 -0.00 0.00 -0.08 -0.04 7.74 7.62 1byvA6 LEU 4 H -0.00 0.00 0.09 -0.55 8.37 7.91 1byvA6 LEU 4 HA -0.00 0.01 0.31 -0.75 4.35 3.91 1byvA6 LEU 4 HB2 -0.00 0.24 0.25 -0.04 1.64 2.09 1byvA6 LEU 4 HB3 -0.00 0.05 0.21 -0.04 1.64 1.85 1byvA6 LEU 4 HG -0.00 -0.12 -0.26 -0.04 1.64 1.22 1byvA6 LEU 4 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.90 1byvA6 LEU 4 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1byvA6 SER 5 H -0.00 -0.27 -0.14 -0.55 8.46 7.50 1byvA6 SER 5 HA -0.00 0.19 0.50 -0.75 4.49 4.43 1byvA6 SER 5 HB2 -0.00 0.27 -0.10 -0.04 3.95 4.07 1byvA6 SER 5 HB3 -0.00 -0.09 -0.05 -0.04 3.93 3.75 1byvA6 THR 6 H -0.00 0.24 0.09 -0.55 8.28 8.06 1byvA6 THR 6 HA -0.00 0.16 0.56 -0.75 4.39 4.36 1byvA6 THR 6 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 1byvA6 THR 6 HG23 -0.00 0.04 -0.05 -0.04 1.22 1.17 1byvA6 CYS 7 H -0.00 -0.12 -0.09 -0.55 8.50 7.75 1byvA6 CYS 7 HA 0.00 0.23 0.43 -0.75 4.58 4.49 1byvA6 CYS 7 HB2 0.00 0.21 0.01 -0.04 2.97 3.15 1byvA6 CYS 7 HB3 -0.00 -0.35 0.12 -0.04 2.97 2.70 1byvA6 VAL 8 H -0.00 -0.11 -0.36 -0.55 8.24 7.22 1byvA6 VAL 8 HA -0.00 0.09 0.35 -0.75 4.13 3.81 1byvA6 VAL 8 HB -0.00 0.12 0.02 -0.04 2.12 2.22 1byvA6 VAL 8 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 1byvA6 VAL 8 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.76 1byvA6 LEU 9 H -0.00 0.52 -0.11 -0.55 8.37 8.24 1byvA6 LEU 9 HA 0.00 0.04 0.41 -0.75 4.35 4.05 1byvA6 LEU 9 HB2 -0.00 0.05 0.19 -0.04 1.64 1.83 1byvA6 LEU 9 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 1byvA6 LEU 9 HG -0.00 0.04 0.08 -0.04 1.64 1.72 1byvA6 LEU 9 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1byvA6 LEU 9 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1byvA6 GLY 10 H 0.00 0.48 -0.22 -0.55 8.43 8.15 1byvA6 GLY 10 HA2 0.00 0.02 0.42 -0.51 4.01 3.94 1byvA6 GLY 10 HA3 0.00 0.09 0.31 -0.51 4.01 3.91 1byvA6 LYS 11 H 0.00 0.50 -0.16 -0.55 8.42 8.21 1byvA6 LYS 11 HA 0.01 0.03 0.40 -0.75 4.32 4.00 1byvA6 LYS 11 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 1byvA6 LYS 11 HB3 0.00 0.07 0.22 -0.04 1.79 2.04 1byvA6 LYS 11 HG2 -0.00 -0.00 -0.20 -0.04 1.46 1.21 1byvA6 LYS 11 HG3 0.00 -0.01 0.02 -0.04 1.46 1.44 1byvA6 LYS 11 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 1byvA6 LYS 11 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1byvA6 LYS 11 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1byvA6 LYS 11 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1byvA6 LEU 12 H 0.00 0.59 0.01 -0.55 8.37 8.42 1byvA6 LEU 12 HA 0.00 0.02 0.44 -0.75 4.35 4.06 1byvA6 LEU 12 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1byvA6 LEU 12 HB3 -0.00 -0.01 0.11 -0.04 1.64 1.70 1byvA6 LEU 12 HG 0.00 0.12 0.18 -0.04 1.64 1.91 1byvA6 LEU 12 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1byvA6 LEU 12 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1byvA6 SER 13 H 0.01 0.48 -0.22 -0.55 8.46 8.18 1byvA6 SER 13 HA 0.02 0.01 0.45 -0.75 4.49 4.22 1byvA6 SER 13 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 1byvA6 SER 13 HB3 0.01 0.08 0.18 -0.04 3.93 4.15 1byvA6 GLN 14 H 0.02 0.57 -0.10 -0.55 8.47 8.42 1byvA6 GLN 14 HA 0.08 0.01 0.42 -0.75 4.36 4.12 1byvA6 GLN 14 HB2 0.03 0.02 0.15 -0.04 2.15 2.30 1byvA6 GLN 14 HB3 0.02 0.12 0.22 -0.04 2.02 2.34 1byvA6 GLN 14 HG2 0.04 -0.03 0.03 -0.04 2.40 2.40 1byvA6 GLN 14 HG3 0.02 -0.03 0.00 -0.04 2.39 2.34 1byvA6 GLN 14 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1byvA6 GLN 14 HE22 0.00 -0.00 -0.10 -0.04 7.69 7.55 1byvA6 GLU 15 H 0.02 0.55 -0.11 -0.55 8.60 8.52 1byvA6 GLU 15 HA -0.00 0.02 0.37 -0.75 4.29 3.93 1byvA6 GLU 15 HB2 -0.00 0.04 0.12 -0.04 2.09 2.20 1byvA6 GLU 15 HB3 -0.00 0.05 0.19 -0.04 1.99 2.18 1byvA6 GLU 15 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1byvA6 GLU 15 HG3 -0.03 0.00 -0.20 -0.04 2.34 2.07 1byvA6 LEU 16 H 0.02 0.61 -0.04 -0.55 8.37 8.42 1byvA6 LEU 16 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1byvA6 LEU 16 HB2 0.04 0.11 0.18 -0.04 1.64 1.93 1byvA6 LEU 16 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 1byvA6 LEU 16 HG 0.00 0.04 0.12 -0.04 1.64 1.77 1byvA6 LEU 16 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1byvA6 LEU 16 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1byvA6 HIS 17 H 0.13 0.52 -0.20 -0.55 8.41 8.32 1byvA6 HIS 17 HA 0.02 -0.00 0.41 -0.75 4.63 4.30 1byvA6 HIS 17 HB2 0.01 -0.02 0.10 -0.04 3.26 3.31 1byvA6 HIS 17 HB3 0.01 0.08 0.11 -0.04 3.20 3.36 1byvA6 HIS 17 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.85 1byvA6 HIS 17 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.69 1byvA6 LYS 18 H 0.02 0.46 -0.20 -0.55 8.42 8.14 1byvA6 LYS 18 HA -0.14 -0.01 0.45 -0.75 4.32 3.87 1byvA6 LYS 18 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 1byvA6 LYS 18 HB3 -0.02 0.09 0.20 -0.04 1.79 2.02 1byvA6 LYS 18 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.32 1byvA6 LYS 18 HG3 -0.02 0.01 -0.17 -0.04 1.46 1.24 1byvA6 LYS 18 HD2 -0.05 0.04 0.11 -0.04 1.69 1.75 1byvA6 LYS 18 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.61 1byvA6 LYS 18 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1byvA6 LYS 18 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1byvA6 LEU 19 H -0.02 0.45 -0.15 -0.55 8.37 8.11 1byvA6 LEU 19 HA 0.04 0.03 0.56 -0.75 4.35 4.21 1byvA6 LEU 19 HB2 -0.06 0.02 0.21 -0.04 1.64 1.77 1byvA6 LEU 19 HB3 -0.25 -0.00 0.00 -0.04 1.64 1.35 1byvA6 LEU 19 HG -0.07 0.07 0.06 -0.04 1.64 1.67 1byvA6 LEU 19 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.65 1byvA6 LEU 19 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 1byvA6 GLN 20 H 0.09 0.26 0.09 -0.55 8.47 8.37 1byvA6 GLN 20 HA 0.13 -0.01 0.39 -0.75 4.36 4.13 1byvA6 GLN 20 HB2 0.05 0.12 -0.03 -0.04 2.15 2.26 1byvA6 GLN 20 HB3 0.01 0.06 -0.06 -0.04 2.02 1.99 1byvA6 GLN 20 HG2 0.05 -0.04 -0.10 -0.04 2.40 2.27 1byvA6 GLN 20 HG3 0.10 -0.06 0.00 -0.04 2.39 2.38 1byvA6 GLN 20 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1byvA6 GLN 20 HE22 0.10 -0.06 0.02 -0.04 7.69 7.71 1byvA6 THR 21 H 0.07 0.42 0.47 -0.55 8.28 8.69 1byvA6 THR 21 HA -0.13 0.09 0.74 -0.75 4.39 4.34 1byvA6 THR 21 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 1byvA6 THR 21 HG23 -0.01 0.01 0.15 -0.04 1.22 1.33 1byvA6 TYR 22 H 0.12 0.36 0.12 -0.55 8.29 8.33 1byvA6 TYR 22 HA -0.02 0.07 0.35 -0.75 4.56 4.21 1byvA6 TYR 22 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 1byvA6 TYR 22 HB3 -0.02 -0.04 -0.04 -0.04 2.98 2.85 1byvA6 TYR 22 HD2 -0.01 -0.08 -0.52 -0.04 7.15 6.51 1byvA6 TYR 22 HE2 -0.00 0.00 -0.09 -0.04 6.85 6.72 1byvA6 PRO 23 HA -0.09 0.05 0.43 -0.51 4.44 4.32 1byvA6 PRO 23 HB2 -0.03 0.04 0.03 -0.04 2.28 2.27 1byvA6 PRO 23 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 1byvA6 PRO 23 HG2 -0.00 0.15 0.03 -0.04 2.03 2.17 1byvA6 PRO 23 HG3 -0.02 -0.03 0.05 -0.04 2.03 2.00 1byvA6 PRO 23 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 1byvA6 PRO 23 HD3 -0.03 0.02 -0.07 -0.04 3.65 3.53 1byvA6 ARG 24 H -0.02 0.05 0.16 -0.55 8.46 8.09 1byvA6 ARG 24 HA 0.02 0.11 0.45 -0.75 4.34 4.16 1byvA6 ARG 24 HB2 0.00 0.04 0.14 -0.04 1.90 2.04 1byvA6 ARG 24 HB3 -0.01 -0.10 0.20 -0.04 1.80 1.85 1byvA6 ARG 24 HG2 0.00 -0.02 0.00 -0.04 1.67 1.62 1byvA6 ARG 24 HG3 0.00 -0.01 -0.19 -0.04 1.67 1.43 1byvA6 ARG 24 HD2 0.02 0.05 0.04 -0.04 3.22 3.28 1byvA6 ARG 24 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1byvA6 THR 25 H -0.01 0.01 0.04 -0.55 8.28 7.77 1byvA6 THR 25 HA 0.00 0.07 0.55 -0.75 4.39 4.25 1byvA6 THR 25 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 1byvA6 THR 25 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 1byvA6 ASP 26 H 0.00 0.03 0.06 -0.55 8.40 7.94 1byvA6 ASP 26 HA -0.00 0.10 0.52 -0.75 4.63 4.49 1byvA6 ASP 26 HB2 0.01 0.24 -0.25 -0.04 2.71 2.67 1byvA6 ASP 26 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 1byvA6 VAL 27 H 0.00 0.30 0.21 -0.55 8.24 8.20 1byvA6 VAL 27 HA -0.00 0.07 0.61 -0.75 4.13 4.05 1byvA6 VAL 27 HB 0.00 0.12 -0.16 -0.04 2.12 2.04 1byvA6 VAL 27 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1byvA6 VAL 27 HG23 0.00 0.01 -0.01 -0.04 0.95 0.90 1byvA6 GLY 28 H 0.00 0.15 -0.01 -0.55 8.43 8.02 1byvA6 GLY 28 HA2 0.00 0.11 0.36 -0.51 4.01 3.97 1byvA6 GLY 28 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 1byvA6 ALA 29 H -0.00 0.16 0.02 -0.55 8.40 8.03 1byvA6 ALA 29 HA -0.00 0.06 0.40 -0.75 4.34 4.04 1byvA6 ALA 29 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1byvA6 GLY 30 H -0.00 0.46 0.27 -0.55 8.43 8.61 1byvA6 GLY 30 HA2 -0.00 0.08 0.53 -0.51 4.01 4.11 1byvA6 GLY 30 HA3 0.00 0.01 0.40 -0.51 4.01 3.90 1byvA6 THR 31 H -0.00 0.60 -0.09 -0.55 8.28 8.24 1byvA6 THR 31 HA 0.00 0.12 0.52 -0.75 4.39 4.28 1byvA6 THR 31 HB 0.00 0.12 -0.28 -0.04 4.32 4.11 1byvA6 THR 31 HG23 0.00 -0.03 -0.28 -0.04 1.22 0.88 1byvA6 PRO 32 HA -0.00 0.14 0.31 -0.51 4.44 4.38 1byvA6 PRO 32 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 1byvA6 PRO 32 HB3 0.00 0.03 0.05 -0.04 2.02 2.05 1byvA6 PRO 32 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1byvA6 PRO 32 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1byvA6 PRO 32 HD2 0.00 0.12 0.15 -0.04 3.68 3.91 1byvA6 PRO 32 HD3 0.00 0.13 0.07 -0.04 3.65 3.81