============================================================================= 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 -0.920 -1.522 -6.377 -99.200 -91.000 TYR 22 0.840 -3.100 11.243 1.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1byvA2 CYS 1 HA 0.00 0.00 0.25 -0.75 4.58 4.08 1byvA2 CYS 1 HB2 0.00 0.05 0.07 -0.04 2.97 3.05 1byvA2 CYS 1 HB3 0.00 -0.30 -0.03 -0.04 2.97 2.60 1byvA2 SER 2 H 0.00 0.22 0.03 -0.55 8.46 8.17 1byvA2 SER 2 HA 0.00 0.07 0.37 -0.75 4.49 4.17 1byvA2 SER 2 HB2 0.00 0.09 0.27 -0.04 3.95 4.27 1byvA2 SER 2 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1byvA2 ASN 3 H 0.00 0.54 -0.20 -0.55 8.53 8.33 1byvA2 ASN 3 HA 0.00 0.16 0.40 -0.75 4.76 4.57 1byvA2 ASN 3 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.88 1byvA2 ASN 3 HB3 -0.00 0.13 0.13 -0.04 2.79 3.00 1byvA2 ASN 3 HD21 -0.00 0.00 0.15 -0.04 7.03 7.14 1byvA2 ASN 3 HD22 -0.00 0.00 0.15 -0.04 7.74 7.85 1byvA2 LEU 4 H 0.00 0.02 -0.22 -0.55 8.37 7.62 1byvA2 LEU 4 HA 0.00 -0.09 0.24 -0.75 4.35 3.76 1byvA2 LEU 4 HB2 0.00 0.25 -0.02 -0.04 1.64 1.83 1byvA2 LEU 4 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 1byvA2 LEU 4 HG 0.00 -0.04 -0.43 -0.04 1.64 1.13 1byvA2 LEU 4 HD13 0.00 0.03 -0.04 -0.04 0.93 0.88 1byvA2 LEU 4 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1byvA2 SER 5 H 0.00 -0.23 -0.12 -0.55 8.46 7.57 1byvA2 SER 5 HA 0.00 0.22 0.61 -0.75 4.49 4.57 1byvA2 SER 5 HB2 0.00 0.28 -0.17 -0.04 3.95 4.02 1byvA2 SER 5 HB3 0.00 -0.14 -0.03 -0.04 3.93 3.72 1byvA2 THR 6 H -0.00 0.18 0.11 -0.55 8.28 8.02 1byvA2 THR 6 HA -0.00 0.18 0.57 -0.75 4.39 4.38 1byvA2 THR 6 HB -0.00 -0.07 0.14 -0.04 4.32 4.35 1byvA2 THR 6 HG23 -0.00 0.04 -0.03 -0.04 1.22 1.18 1byvA2 CYS 7 H -0.00 -0.08 -0.04 -0.55 8.50 7.83 1byvA2 CYS 7 HA 0.00 0.18 0.44 -0.75 4.58 4.45 1byvA2 CYS 7 HB2 0.00 0.12 0.12 -0.04 2.97 3.16 1byvA2 CYS 7 HB3 0.00 -0.30 0.12 -0.04 2.97 2.75 1byvA2 VAL 8 H 0.00 -0.08 -0.39 -0.55 8.24 7.22 1byvA2 VAL 8 HA 0.00 0.07 0.29 -0.75 4.13 3.75 1byvA2 VAL 8 HB 0.00 0.09 -0.04 -0.04 2.12 2.12 1byvA2 VAL 8 HG13 0.00 0.03 -0.12 -0.04 0.97 0.84 1byvA2 VAL 8 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.78 1byvA2 LEU 9 H 0.00 0.53 -0.14 -0.55 8.37 8.22 1byvA2 LEU 9 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1byvA2 LEU 9 HB2 -0.00 0.06 0.17 -0.04 1.64 1.83 1byvA2 LEU 9 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.62 1byvA2 LEU 9 HG 0.00 0.04 0.09 -0.04 1.64 1.74 1byvA2 LEU 9 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1byvA2 LEU 9 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1byvA2 GLY 10 H -0.00 0.41 -0.33 -0.55 8.43 7.96 1byvA2 GLY 10 HA2 -0.01 0.02 0.43 -0.51 4.01 3.95 1byvA2 GLY 10 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 1byvA2 LYS 11 H 0.00 0.59 0.00 -0.55 8.42 8.47 1byvA2 LYS 11 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1byvA2 LYS 11 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 1byvA2 LYS 11 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1byvA2 LYS 11 HG2 0.00 0.11 0.06 -0.04 1.46 1.60 1byvA2 LYS 11 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 1byvA2 LYS 11 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1byvA2 LYS 11 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1byvA2 LYS 11 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1byvA2 LYS 11 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 1byvA2 LEU 12 H 0.01 0.60 -0.03 -0.55 8.37 8.41 1byvA2 LEU 12 HA 0.02 0.02 0.48 -0.75 4.35 4.12 1byvA2 LEU 12 HB2 0.01 -0.02 0.07 -0.04 1.64 1.67 1byvA2 LEU 12 HB3 0.01 -0.00 0.10 -0.04 1.64 1.70 1byvA2 LEU 12 HG 0.01 0.11 0.14 -0.04 1.64 1.86 1byvA2 LEU 12 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 1byvA2 LEU 12 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1byvA2 SER 13 H 0.01 0.42 -0.25 -0.55 8.46 8.09 1byvA2 SER 13 HA 0.02 0.02 0.50 -0.75 4.49 4.28 1byvA2 SER 13 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 1byvA2 SER 13 HB3 -0.00 0.13 0.20 -0.04 3.93 4.21 1byvA2 GLN 14 H 0.01 0.53 -0.08 -0.55 8.47 8.38 1byvA2 GLN 14 HA 0.03 0.02 0.38 -0.75 4.36 4.04 1byvA2 GLN 14 HB2 0.01 0.10 0.15 -0.04 2.15 2.37 1byvA2 GLN 14 HB3 0.02 0.06 0.21 -0.04 2.02 2.27 1byvA2 GLN 14 HG2 0.04 -0.02 -0.13 -0.04 2.40 2.24 1byvA2 GLN 14 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 1byvA2 GLN 14 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1byvA2 GLN 14 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1byvA2 GLU 15 H 0.03 0.63 -0.01 -0.55 8.60 8.71 1byvA2 GLU 15 HA 0.04 0.03 0.41 -0.75 4.29 4.02 1byvA2 GLU 15 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 1byvA2 GLU 15 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 1byvA2 GLU 15 HG2 0.02 0.13 0.21 -0.04 2.34 2.66 1byvA2 GLU 15 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.22 1byvA2 LEU 16 H 0.04 0.44 -0.18 -0.55 8.37 8.13 1byvA2 LEU 16 HA 0.02 -0.06 0.54 -0.75 4.35 4.09 1byvA2 LEU 16 HB2 0.04 0.14 0.18 -0.04 1.64 1.96 1byvA2 LEU 16 HB3 0.02 -0.04 0.04 -0.04 1.64 1.63 1byvA2 LEU 16 HG 0.02 0.04 0.12 -0.04 1.64 1.79 1byvA2 LEU 16 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1byvA2 LEU 16 HD23 0.01 -0.03 0.03 -0.04 0.89 0.87 1byvA2 HIS 17 H 0.13 0.46 -0.19 -0.55 8.41 8.26 1byvA2 HIS 17 HA -0.00 0.03 0.47 -0.75 4.63 4.37 1byvA2 HIS 17 HB2 0.00 -0.01 0.11 -0.04 3.26 3.33 1byvA2 HIS 17 HB3 0.00 0.09 0.17 -0.04 3.20 3.42 1byvA2 HIS 17 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.91 1byvA2 HIS 17 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 1byvA2 LYS 18 H 0.09 0.46 -0.11 -0.55 8.42 8.31 1byvA2 LYS 18 HA -0.01 0.01 0.36 -0.75 4.32 3.92 1byvA2 LYS 18 HB2 0.08 0.04 0.12 -0.04 1.87 2.07 1byvA2 LYS 18 HB3 0.04 -0.04 0.22 -0.04 1.79 1.97 1byvA2 LYS 18 HG2 0.02 0.03 -0.18 -0.04 1.46 1.29 1byvA2 LYS 18 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 1byvA2 LYS 18 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1byvA2 LYS 18 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1byvA2 LYS 18 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1byvA2 LYS 18 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1byvA2 LEU 19 H 0.01 0.51 0.05 -0.55 8.37 8.40 1byvA2 LEU 19 HA 0.02 0.07 0.48 -0.75 4.35 4.17 1byvA2 LEU 19 HB2 0.03 -0.01 0.22 -0.04 1.64 1.85 1byvA2 LEU 19 HB3 0.07 -0.11 0.08 -0.04 1.64 1.64 1byvA2 LEU 19 HG 0.03 0.06 0.15 -0.04 1.64 1.85 1byvA2 LEU 19 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1byvA2 LEU 19 HD23 0.04 0.00 0.00 -0.04 0.89 0.89 1byvA2 GLN 20 H -0.01 0.20 0.03 -0.55 8.47 8.15 1byvA2 GLN 20 HA -0.04 0.03 0.36 -0.75 4.36 3.96 1byvA2 GLN 20 HB2 -0.10 0.21 -0.17 -0.04 2.15 2.05 1byvA2 GLN 20 HB3 -0.08 0.06 0.01 -0.04 2.02 1.97 1byvA2 GLN 20 HG2 -0.08 -0.05 0.05 -0.04 2.40 2.28 1byvA2 GLN 20 HG3 -0.07 -0.06 0.09 -0.04 2.39 2.32 1byvA2 GLN 20 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1byvA2 GLN 20 HE22 -0.01 -0.08 -0.03 -0.04 7.69 7.53 1byvA2 THR 21 H -0.03 -0.00 -0.15 -0.55 8.28 7.55 1byvA2 THR 21 HA -0.16 -0.05 0.22 -0.75 4.39 3.65 1byvA2 THR 21 HB -0.25 0.15 0.06 -0.04 4.32 4.24 1byvA2 THR 21 HG23 -0.41 -0.01 0.02 -0.04 1.22 0.78 1byvA2 TYR 22 H 0.05 -0.03 -0.33 -0.55 8.29 7.42 1byvA2 TYR 22 HA -0.02 0.09 0.27 -0.75 4.56 4.14 1byvA2 TYR 22 HB2 -0.01 0.14 0.03 -0.04 3.06 3.18 1byvA2 TYR 22 HB3 -0.01 -0.07 0.04 -0.04 2.98 2.90 1byvA2 TYR 22 HD2 -0.01 -0.07 -0.06 -0.04 7.15 6.98 1byvA2 TYR 22 HE2 -0.00 -0.06 -0.05 -0.04 6.85 6.69 1byvA2 PRO 23 HA -0.06 0.10 0.42 -0.51 4.44 4.39 1byvA2 PRO 23 HB2 -0.03 -0.06 0.03 -0.04 2.28 2.17 1byvA2 PRO 23 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1byvA2 PRO 23 HG2 -0.02 -0.13 0.12 -0.04 2.03 1.96 1byvA2 PRO 23 HG3 -0.05 0.07 0.07 -0.04 2.03 2.08 1byvA2 PRO 23 HD2 0.00 0.13 0.18 -0.04 3.68 3.94 1byvA2 PRO 23 HD3 -0.07 0.32 -0.13 -0.04 3.65 3.73 1byvA2 ARG 24 H 0.02 0.20 -0.08 -0.55 8.46 8.05 1byvA2 ARG 24 HA 0.03 0.02 0.72 -0.75 4.34 4.35 1byvA2 ARG 24 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 1byvA2 ARG 24 HB3 0.02 0.05 0.11 -0.04 1.80 1.94 1byvA2 ARG 24 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1byvA2 ARG 24 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1byvA2 ARG 24 HD2 0.02 0.08 -0.35 -0.04 3.22 2.94 1byvA2 ARG 24 HD3 0.02 -0.07 -0.31 -0.04 3.22 2.82 1byvA2 THR 25 H 0.06 0.14 0.02 -0.55 8.28 7.96 1byvA2 THR 25 HA 0.20 0.19 0.31 -0.75 4.39 4.34 1byvA2 THR 25 HB 0.06 -0.22 0.15 -0.04 4.32 4.27 1byvA2 THR 25 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1byvA2 ASP 26 H 0.03 -0.02 -0.01 -0.55 8.40 7.84 1byvA2 ASP 26 HA 0.00 -0.11 0.32 -0.75 4.63 4.09 1byvA2 ASP 26 HB2 0.01 -0.02 -0.26 -0.04 2.71 2.40 1byvA2 ASP 26 HB3 -0.00 0.27 0.04 -0.04 2.70 2.97 1byvA2 VAL 27 H -0.01 0.04 0.04 -0.55 8.24 7.77 1byvA2 VAL 27 HA -0.02 0.12 0.40 -0.75 4.13 3.87 1byvA2 VAL 27 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 1byvA2 VAL 27 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 1byvA2 VAL 27 HG23 -0.01 0.01 0.00 -0.04 0.95 0.92 1byvA2 GLY 28 H -0.01 0.05 -0.01 -0.55 8.43 7.92 1byvA2 GLY 28 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 1byvA2 GLY 28 HA3 -0.02 0.18 0.42 -0.51 4.01 4.08 1byvA2 ALA 29 H -0.02 0.66 -0.03 -0.55 8.40 8.45 1byvA2 ALA 29 HA -0.02 0.01 0.39 -0.75 4.34 3.98 1byvA2 ALA 29 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1byvA2 GLY 30 H -0.02 -0.04 -0.24 -0.55 8.43 7.58 1byvA2 GLY 30 HA2 -0.03 -0.11 0.37 -0.51 4.01 3.73 1byvA2 GLY 30 HA3 -0.03 0.14 0.61 -0.51 4.01 4.23 1byvA2 THR 31 H -0.04 -0.04 0.12 -0.55 8.28 7.77 1byvA2 THR 31 HA -0.08 0.39 0.42 -0.75 4.39 4.37 1byvA2 THR 31 HB -0.08 0.16 -0.04 -0.04 4.32 4.32 1byvA2 THR 31 HG23 -0.02 -0.05 -0.10 -0.04 1.22 1.01 1byvA2 PRO 32 HA -0.25 0.10 0.34 -0.51 4.44 4.12 1byvA2 PRO 32 HB2 -0.57 -0.05 0.07 -0.04 2.28 1.69 1byvA2 PRO 32 HB3 -0.22 0.02 0.09 -0.04 2.02 1.87 1byvA2 PRO 32 HG2 -0.67 -0.03 0.10 -0.04 2.03 1.38 1byvA2 PRO 32 HG3 -0.16 0.13 0.16 -0.04 2.03 2.12 1byvA2 PRO 32 HD2 -0.16 0.02 0.13 -0.04 3.68 3.63 1byvA2 PRO 32 HD3 -0.13 0.25 0.23 -0.04 3.65 3.96