============================================================================= 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 -0.940 -1.698 -6.398 -99.200 -91.000 TYR 22 0.840 -8.434 6.842 -5.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1byvA4 CYS 1 HA -0.00 -0.25 0.24 -0.75 4.58 3.81 1byvA4 CYS 1 HB2 0.00 0.03 0.05 -0.04 2.97 3.01 1byvA4 CYS 1 HB3 0.00 0.09 0.05 -0.04 2.97 3.07 1byvA4 SER 2 H -0.00 -0.20 0.11 -0.55 8.46 7.82 1byvA4 SER 2 HA 0.00 0.24 0.72 -0.75 4.49 4.69 1byvA4 SER 2 HB2 -0.00 -0.14 0.08 -0.04 3.95 3.85 1byvA4 SER 2 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 1byvA4 ASN 3 H -0.00 0.08 0.19 -0.55 8.53 8.25 1byvA4 ASN 3 HA 0.00 0.20 0.40 -0.75 4.76 4.61 1byvA4 ASN 3 HB2 -0.00 0.08 0.04 -0.04 2.88 2.95 1byvA4 ASN 3 HB3 -0.00 0.11 0.13 -0.04 2.79 2.99 1byvA4 ASN 3 HD21 -0.00 0.00 0.12 -0.04 7.03 7.11 1byvA4 ASN 3 HD22 -0.00 0.00 0.12 -0.04 7.74 7.82 1byvA4 LEU 4 H 0.00 -0.12 -0.23 -0.55 8.37 7.48 1byvA4 LEU 4 HA 0.00 -0.11 0.26 -0.75 4.35 3.74 1byvA4 LEU 4 HB2 0.00 0.24 -0.02 -0.04 1.64 1.83 1byvA4 LEU 4 HB3 0.00 0.01 0.14 -0.04 1.64 1.75 1byvA4 LEU 4 HG 0.00 -0.02 -0.27 -0.04 1.64 1.32 1byvA4 LEU 4 HD13 0.00 0.03 -0.06 -0.04 0.93 0.87 1byvA4 LEU 4 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.77 1byvA4 SER 5 H 0.00 -0.26 -0.03 -0.55 8.46 7.62 1byvA4 SER 5 HA 0.00 0.24 0.61 -0.75 4.49 4.59 1byvA4 SER 5 HB2 0.00 0.27 -0.16 -0.04 3.95 4.02 1byvA4 SER 5 HB3 -0.00 -0.15 0.01 -0.04 3.93 3.74 1byvA4 THR 6 H -0.00 0.16 0.15 -0.55 8.28 8.04 1byvA4 THR 6 HA -0.00 0.19 0.60 -0.75 4.39 4.42 1byvA4 THR 6 HB -0.00 -0.07 0.15 -0.04 4.32 4.35 1byvA4 THR 6 HG23 -0.00 0.04 -0.02 -0.04 1.22 1.20 1byvA4 CYS 7 H -0.00 -0.13 0.00 -0.55 8.50 7.83 1byvA4 CYS 7 HA -0.00 0.20 0.46 -0.75 4.58 4.49 1byvA4 CYS 7 HB2 -0.00 0.04 0.15 -0.04 2.97 3.12 1byvA4 CYS 7 HB3 0.00 -0.25 0.13 -0.04 2.97 2.80 1byvA4 VAL 8 H 0.00 -0.11 -0.40 -0.55 8.24 7.18 1byvA4 VAL 8 HA 0.00 0.10 0.33 -0.75 4.13 3.81 1byvA4 VAL 8 HB 0.00 0.08 -0.06 -0.04 2.12 2.10 1byvA4 VAL 8 HG13 0.00 0.03 -0.12 -0.04 0.97 0.84 1byvA4 VAL 8 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.79 1byvA4 LEU 9 H 0.00 0.51 -0.12 -0.55 8.37 8.22 1byvA4 LEU 9 HA 0.00 0.04 0.40 -0.75 4.35 4.04 1byvA4 LEU 9 HB2 -0.00 0.03 0.20 -0.04 1.64 1.82 1byvA4 LEU 9 HB3 0.00 0.00 0.02 -0.04 1.64 1.63 1byvA4 LEU 9 HG 0.00 0.05 0.10 -0.04 1.64 1.75 1byvA4 LEU 9 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1byvA4 LEU 9 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1byvA4 GLY 10 H -0.00 0.47 -0.25 -0.55 8.43 8.10 1byvA4 GLY 10 HA2 -0.01 0.02 0.42 -0.51 4.01 3.94 1byvA4 GLY 10 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 1byvA4 LYS 11 H 0.00 0.50 -0.16 -0.55 8.42 8.21 1byvA4 LYS 11 HA 0.01 0.03 0.40 -0.75 4.32 4.00 1byvA4 LYS 11 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1byvA4 LYS 11 HB3 0.01 0.07 0.20 -0.04 1.79 2.02 1byvA4 LYS 11 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.39 1byvA4 LYS 11 HG3 0.01 -0.00 -0.19 -0.04 1.46 1.23 1byvA4 LYS 11 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1byvA4 LYS 11 HD3 0.01 -0.05 0.07 -0.04 1.68 1.67 1byvA4 LYS 11 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1byvA4 LYS 11 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1byvA4 LEU 12 H 0.01 0.59 0.02 -0.55 8.37 8.44 1byvA4 LEU 12 HA 0.01 0.03 0.45 -0.75 4.35 4.09 1byvA4 LEU 12 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 1byvA4 LEU 12 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 1byvA4 LEU 12 HG 0.01 0.12 0.17 -0.04 1.64 1.89 1byvA4 LEU 12 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1byvA4 LEU 12 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1byvA4 SER 13 H 0.01 0.46 -0.24 -0.55 8.46 8.15 1byvA4 SER 13 HA 0.03 0.01 0.46 -0.75 4.49 4.23 1byvA4 SER 13 HB2 0.01 0.04 0.14 -0.04 3.95 4.09 1byvA4 SER 13 HB3 0.00 0.08 0.18 -0.04 3.93 4.15 1byvA4 GLN 14 H 0.01 0.56 -0.11 -0.55 8.47 8.39 1byvA4 GLN 14 HA 0.03 -0.00 0.44 -0.75 4.36 4.07 1byvA4 GLN 14 HB2 -0.00 0.04 0.16 -0.04 2.15 2.30 1byvA4 GLN 14 HB3 0.01 0.11 0.20 -0.04 2.02 2.30 1byvA4 GLN 14 HG2 0.03 -0.01 -0.16 -0.04 2.40 2.22 1byvA4 GLN 14 HG3 0.01 -0.04 0.05 -0.04 2.39 2.36 1byvA4 GLN 14 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1byvA4 GLN 14 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1byvA4 GLU 15 H 0.03 0.59 -0.10 -0.55 8.60 8.58 1byvA4 GLU 15 HA 0.04 0.00 0.37 -0.75 4.29 3.95 1byvA4 GLU 15 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 1byvA4 GLU 15 HB3 0.02 0.07 0.20 -0.04 1.99 2.24 1byvA4 GLU 15 HG2 0.02 0.01 -0.21 -0.04 2.34 2.12 1byvA4 GLU 15 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1byvA4 LEU 16 H 0.04 0.58 -0.10 -0.55 8.37 8.35 1byvA4 LEU 16 HA 0.03 -0.00 0.37 -0.75 4.35 3.99 1byvA4 LEU 16 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 1byvA4 LEU 16 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 1byvA4 LEU 16 HG 0.02 0.06 0.11 -0.04 1.64 1.79 1byvA4 LEU 16 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1byvA4 LEU 16 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 1byvA4 HIS 17 H 0.13 0.53 -0.19 -0.55 8.41 8.33 1byvA4 HIS 17 HA -0.00 -0.03 0.44 -0.75 4.63 4.28 1byvA4 HIS 17 HB2 -0.00 0.03 0.13 -0.04 3.26 3.38 1byvA4 HIS 17 HB3 0.00 0.11 0.20 -0.04 3.20 3.48 1byvA4 HIS 17 HD2 -0.00 0.07 -0.18 -0.04 6.97 6.82 1byvA4 HIS 17 HE1 -0.02 -0.00 0.04 -0.04 7.75 7.73 1byvA4 LYS 18 H 0.13 0.64 -0.06 -0.55 8.42 8.58 1byvA4 LYS 18 HA 0.07 0.04 0.29 -0.75 4.32 3.97 1byvA4 LYS 18 HB2 0.06 0.10 0.17 -0.04 1.87 2.15 1byvA4 LYS 18 HB3 0.06 -0.04 -0.02 -0.04 1.79 1.75 1byvA4 LYS 18 HG2 0.13 0.06 0.09 -0.04 1.46 1.70 1byvA4 LYS 18 HG3 0.06 -0.07 -0.03 -0.04 1.46 1.38 1byvA4 LYS 18 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.70 1byvA4 LYS 18 HD3 0.11 0.01 0.01 -0.04 1.68 1.78 1byvA4 LYS 18 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1byvA4 LYS 18 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 1byvA4 LEU 19 H 0.03 0.48 -0.11 -0.55 8.37 8.23 1byvA4 LEU 19 HA 0.06 0.03 0.36 -0.75 4.35 4.05 1byvA4 LEU 19 HB2 0.03 -0.05 0.05 -0.04 1.64 1.62 1byvA4 LEU 19 HB3 0.03 -0.03 0.06 -0.04 1.64 1.65 1byvA4 LEU 19 HG 0.02 0.15 0.12 -0.04 1.64 1.89 1byvA4 LEU 19 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1byvA4 LEU 19 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.75 1byvA4 GLN 20 H -0.02 0.41 -0.30 -0.55 8.47 8.01 1byvA4 GLN 20 HA -0.01 -0.00 0.51 -0.75 4.36 4.10 1byvA4 GLN 20 HB2 -0.03 0.01 0.13 -0.04 2.15 2.22 1byvA4 GLN 20 HB3 -0.11 0.05 0.24 -0.04 2.02 2.15 1byvA4 GLN 20 HG2 -0.05 -0.05 0.00 -0.04 2.40 2.25 1byvA4 GLN 20 HG3 -0.09 -0.01 -0.17 -0.04 2.39 2.07 1byvA4 GLN 20 HE21 -0.04 0.02 0.01 -0.04 6.97 6.92 1byvA4 GLN 20 HE22 -0.01 -0.04 0.05 -0.04 7.69 7.65 1byvA4 THR 21 H -0.22 0.61 0.04 -0.55 8.28 8.16 1byvA4 THR 21 HA -0.25 0.10 0.82 -0.75 4.39 4.31 1byvA4 THR 21 HB -0.22 0.02 0.06 -0.04 4.32 4.13 1byvA4 THR 21 HG23 -0.65 -0.01 0.14 -0.04 1.22 0.67 1byvA4 TYR 22 H -0.13 0.25 -0.13 -0.55 8.29 7.74 1byvA4 TYR 22 HA -0.02 0.24 0.53 -0.75 4.56 4.55 1byvA4 TYR 22 HB2 -0.01 -0.09 0.07 -0.04 3.06 2.99 1byvA4 TYR 22 HB3 -0.02 0.12 0.09 -0.04 2.98 3.13 1byvA4 TYR 22 HD2 -0.01 0.01 -0.12 -0.04 7.15 6.98 1byvA4 TYR 22 HE2 -0.01 -0.00 0.03 -0.04 6.85 6.82 1byvA4 PRO 23 HA -0.01 0.04 0.50 -0.51 4.44 4.46 1byvA4 PRO 23 HB2 -0.16 -0.02 -0.02 -0.04 2.28 2.04 1byvA4 PRO 23 HB3 -0.10 0.15 0.05 -0.04 2.02 2.07 1byvA4 PRO 23 HG2 -0.40 0.02 0.04 -0.04 2.03 1.66 1byvA4 PRO 23 HG3 -0.52 0.12 0.06 -0.04 2.03 1.65 1byvA4 PRO 23 HD2 -0.47 -0.02 -0.05 -0.04 3.68 3.10 1byvA4 PRO 23 HD3 -1.77 0.09 0.12 -0.04 3.65 2.04 1byvA4 ARG 24 H -0.12 0.14 -0.34 -0.55 8.46 7.59 1byvA4 ARG 24 HA 0.03 0.14 0.36 -0.75 4.34 4.11 1byvA4 ARG 24 HB2 0.05 0.20 -0.34 -0.04 1.90 1.77 1byvA4 ARG 24 HB3 0.05 -0.22 0.25 -0.04 1.80 1.84 1byvA4 ARG 24 HG2 0.18 0.14 0.01 -0.04 1.67 1.96 1byvA4 ARG 24 HG3 0.09 0.00 -0.01 -0.04 1.67 1.71 1byvA4 ARG 24 HD2 0.07 -0.09 -0.15 -0.04 3.22 3.01 1byvA4 ARG 24 HD3 0.29 -0.15 0.00 -0.04 3.22 3.32 1byvA4 THR 25 H 0.26 0.20 0.07 -0.55 8.28 8.26 1byvA4 THR 25 HA 0.03 0.14 0.39 -0.75 4.39 4.20 1byvA4 THR 25 HB 0.05 0.04 0.17 -0.04 4.32 4.54 1byvA4 THR 25 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 1byvA4 ASP 26 H 0.03 0.42 -0.50 -0.55 8.40 7.80 1byvA4 ASP 26 HA 0.01 0.11 0.48 -0.75 4.63 4.47 1byvA4 ASP 26 HB2 0.02 -0.09 -0.04 -0.04 2.71 2.56 1byvA4 ASP 26 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 1byvA4 VAL 27 H 0.02 0.06 0.09 -0.55 8.24 7.86 1byvA4 VAL 27 HA 0.01 0.10 0.53 -0.75 4.13 4.02 1byvA4 VAL 27 HB 0.03 0.13 0.27 -0.04 2.12 2.51 1byvA4 VAL 27 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 1byvA4 VAL 27 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1byvA4 GLY 28 H 0.01 0.39 0.21 -0.55 8.43 8.49 1byvA4 GLY 28 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.71 1byvA4 GLY 28 HA3 -0.00 0.05 0.59 -0.51 4.01 4.14 1byvA4 ALA 29 H 0.02 0.44 0.33 -0.55 8.40 8.64 1byvA4 ALA 29 HA 0.04 0.12 0.42 -0.75 4.34 4.16 1byvA4 ALA 29 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1byvA4 GLY 30 H 0.07 0.17 -0.02 -0.55 8.43 8.10 1byvA4 GLY 30 HA2 0.24 0.10 0.65 -0.51 4.01 4.49 1byvA4 GLY 30 HA3 0.09 0.05 0.33 -0.51 4.01 3.97 1byvA4 THR 31 H 0.24 0.12 -0.13 -0.55 8.28 7.96 1byvA4 THR 31 HA -0.00 0.03 0.30 -0.75 4.39 3.96 1byvA4 THR 31 HB -0.33 0.01 0.04 -0.04 4.32 4.01 1byvA4 THR 31 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.06 1byvA4 PRO 32 HA -0.13 0.08 0.19 -0.51 4.44 4.07 1byvA4 PRO 32 HB2 -0.07 0.03 0.00 -0.04 2.28 2.20 1byvA4 PRO 32 HB3 -0.11 0.02 0.04 -0.04 2.02 1.94 1byvA4 PRO 32 HG2 -0.24 0.04 0.01 -0.04 2.03 1.80 1byvA4 PRO 32 HG3 -0.44 0.04 0.01 -0.04 2.03 1.61 1byvA4 PRO 32 HD2 -0.11 0.07 -0.16 -0.04 3.68 3.43 1byvA4 PRO 32 HD3 -0.90 0.05 0.06 -0.04 3.65 2.82