============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 17 0.840 1.772 -3.402 0.248 -99.200 -91.000 HIS 19 0.900 -0.854 3.821 0.377 -99.200 -91.000 HIS 24 0.900 3.618 7.048 -9.768 -99.200 -91.000 HIS 27 0.900 11.479 6.975 -7.729 -99.200 -91.000 PHE 32 1.000 17.396 19.762 -5.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b19A19 ASP 1 HA 0.00 0.03 0.20 -0.75 4.63 4.11 2b19A19 ASP 1 HB2 0.00 0.02 0.03 -0.04 2.71 2.72 2b19A19 ASP 1 HB3 0.00 -0.23 0.08 -0.04 2.70 2.51 2b19A19 ALA 2 H 0.00 0.18 0.13 -0.55 8.40 8.17 2b19A19 ALA 2 HA 0.00 0.18 0.53 -0.75 4.34 4.30 2b19A19 ALA 2 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2b19A19 ASP 3 H 0.00 0.10 -0.26 -0.55 8.40 7.70 2b19A19 ASP 3 HA 0.00 0.12 0.40 -0.75 4.63 4.40 2b19A19 ASP 3 HB2 0.00 0.03 0.01 -0.04 2.71 2.71 2b19A19 ASP 3 HB3 0.00 0.03 0.01 -0.04 2.70 2.71 2b19A19 SER 4 H 0.00 0.40 -0.64 -0.55 8.46 7.68 2b19A19 SER 4 HA 0.00 0.05 0.37 -0.75 4.49 4.17 2b19A19 SER 4 HB2 0.00 -0.06 0.10 -0.04 3.95 3.96 2b19A19 SER 4 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 2b19A19 SER 5 H 0.00 0.44 -0.65 -0.55 8.46 7.71 2b19A19 SER 5 HA 0.00 0.08 0.42 -0.75 4.49 4.24 2b19A19 SER 5 HB2 0.00 0.14 0.16 -0.04 3.95 4.21 2b19A19 SER 5 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2b19A19 ILE 6 H 0.00 0.53 -0.44 -0.55 8.25 7.79 2b19A19 ILE 6 HA 0.00 0.09 0.53 -0.75 4.18 4.05 2b19A19 ILE 6 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 2b19A19 ILE 6 HG12 0.00 0.00 0.07 -0.04 1.49 1.52 2b19A19 ILE 6 HG13 0.00 -0.04 0.09 -0.04 1.21 1.23 2b19A19 ILE 6 HG23 0.00 0.03 0.07 -0.04 0.93 0.98 2b19A19 ILE 6 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 2b19A19 GLU 7 H 0.00 0.51 -0.39 -0.55 8.60 8.18 2b19A19 GLU 7 HA 0.01 0.09 0.48 -0.75 4.29 4.11 2b19A19 GLU 7 HB2 0.01 0.31 0.15 -0.04 2.09 2.51 2b19A19 GLU 7 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 2b19A19 GLU 7 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 2b19A19 GLU 7 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 2b19A19 LYS 8 H 0.01 0.37 -0.73 -0.55 8.42 7.51 2b19A19 LYS 8 HA 0.01 0.06 0.39 -0.75 4.32 4.02 2b19A19 LYS 8 HB2 0.01 0.35 0.18 -0.04 1.87 2.36 2b19A19 LYS 8 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 2b19A19 LYS 8 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 2b19A19 LYS 8 HG3 0.01 -0.06 0.14 -0.04 1.46 1.50 2b19A19 LYS 8 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 2b19A19 LYS 8 HD3 0.00 0.06 0.08 -0.04 1.68 1.79 2b19A19 LYS 8 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2b19A19 LYS 8 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 2b19A19 GLN 9 H 0.01 0.40 -0.47 -0.55 8.47 7.86 2b19A19 GLN 9 HA 0.01 0.05 0.38 -0.75 4.36 4.04 2b19A19 GLN 9 HB2 0.01 -0.02 0.12 -0.04 2.15 2.21 2b19A19 GLN 9 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 2b19A19 GLN 9 HG2 0.01 0.04 -0.00 -0.04 2.40 2.40 2b19A19 GLN 9 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 2b19A19 GLN 9 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.86 2b19A19 GLN 9 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2b19A19 VAL 10 H 0.01 0.65 -0.56 -0.55 8.24 7.78 2b19A19 VAL 10 HA 0.02 0.04 0.45 -0.75 4.13 3.89 2b19A19 VAL 10 HB 0.01 0.08 0.16 -0.04 2.12 2.34 2b19A19 VAL 10 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 2b19A19 VAL 10 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 2b19A19 ALA 11 H 0.01 0.67 -0.21 -0.55 8.40 8.33 2b19A19 ALA 11 HA 0.02 0.07 0.53 -0.75 4.34 4.21 2b19A19 ALA 11 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2b19A19 LEU 12 H 0.02 0.32 -0.35 -0.55 8.37 7.81 2b19A19 LEU 12 HA 0.02 0.09 0.53 -0.75 4.35 4.23 2b19A19 LEU 12 HB2 0.01 0.04 0.19 -0.04 1.64 1.84 2b19A19 LEU 12 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 2b19A19 LEU 12 HG 0.01 0.01 0.04 -0.04 1.64 1.65 2b19A19 LEU 12 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 2b19A19 LEU 12 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2b19A19 LEU 13 H 0.03 0.29 -0.37 -0.55 8.37 7.77 2b19A19 LEU 13 HA 0.03 0.08 0.51 -0.75 4.35 4.22 2b19A19 LEU 13 HB2 0.03 0.06 0.18 -0.04 1.64 1.87 2b19A19 LEU 13 HB3 0.06 0.05 0.02 -0.04 1.64 1.73 2b19A19 LEU 13 HG 0.03 0.01 0.04 -0.04 1.64 1.67 2b19A19 LEU 13 HD13 0.02 -0.02 0.08 -0.04 0.93 0.97 2b19A19 LEU 13 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2b19A19 LYS 14 H 0.06 0.30 -0.33 -0.55 8.42 7.89 2b19A19 LYS 14 HA 0.19 0.06 0.51 -0.75 4.32 4.33 2b19A19 LYS 14 HB2 0.04 0.08 0.16 -0.04 1.87 2.11 2b19A19 LYS 14 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 2b19A19 LYS 14 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.45 2b19A19 LYS 14 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 2b19A19 LYS 14 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2b19A19 LYS 14 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 2b19A19 LYS 14 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.86 2b19A19 LYS 14 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 2b19A19 ALA 15 H 0.06 0.23 -0.74 -0.55 8.40 7.40 2b19A19 ALA 15 HA 0.06 0.08 0.52 -0.75 4.34 4.24 2b19A19 ALA 15 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 2b19A19 LEU 16 H 0.07 0.32 -0.24 -0.55 8.37 7.97 2b19A19 LEU 16 HA 0.05 0.10 0.53 -0.75 4.35 4.28 2b19A19 LEU 16 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.68 2b19A19 LEU 16 HB3 0.02 0.09 0.18 -0.04 1.64 1.89 2b19A19 LEU 16 HG -0.05 -0.02 0.01 -0.04 1.64 1.54 2b19A19 LEU 16 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.72 2b19A19 LEU 16 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 2b19A19 TYR 17 H 0.20 0.21 -0.41 -0.55 8.29 7.74 2b19A19 TYR 17 HA 0.08 0.08 0.50 -0.75 4.56 4.47 2b19A19 TYR 17 HB2 0.03 0.04 0.16 -0.04 3.06 3.25 2b19A19 TYR 17 HB3 0.01 0.08 -0.03 -0.04 2.98 3.00 2b19A19 TYR 17 HD2 -0.01 -0.03 0.08 -0.04 7.15 7.15 2b19A19 TYR 17 HE2 -0.01 -0.00 0.01 -0.04 6.85 6.81 2b19A19 GLY 18 H 0.15 0.30 -0.60 -0.55 8.43 7.73 2b19A19 GLY 18 HA2 0.07 0.04 0.41 -0.51 4.01 4.02 2b19A19 GLY 18 HA3 0.07 0.13 0.30 -0.51 4.01 4.00 2b19A19 HIS 19 H 0.20 0.35 -0.66 -0.55 8.41 7.76 2b19A19 HIS 19 HA -0.00 0.10 0.53 -0.75 4.63 4.51 2b19A19 HIS 19 HB2 -0.01 -0.03 0.11 -0.04 3.26 3.29 2b19A19 HIS 19 HB3 -0.00 0.11 0.11 -0.04 3.20 3.37 2b19A19 HIS 19 HD2 -0.03 -0.04 -0.05 -0.04 6.97 6.80 2b19A19 HIS 19 HE1 -0.11 -0.04 -0.03 -0.04 7.75 7.53 2b19A19 GLY 20 H -0.14 0.53 -0.35 -0.55 8.43 7.93 2b19A19 GLY 20 HA2 -0.41 0.07 0.45 -0.51 4.01 3.61 2b19A19 GLY 20 HA3 -0.15 0.12 0.32 -0.51 4.01 3.79 2b19A19 GLN 21 H -0.07 0.35 -0.52 -0.55 8.47 7.69 2b19A19 GLN 21 HA -0.07 0.08 0.45 -0.75 4.36 4.07 2b19A19 GLN 21 HB2 -0.01 0.32 0.14 -0.04 2.15 2.56 2b19A19 GLN 21 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 2b19A19 GLN 21 HG2 0.06 -0.02 0.08 -0.04 2.40 2.47 2b19A19 GLN 21 HG3 0.01 -0.02 0.04 -0.04 2.39 2.37 2b19A19 GLN 21 HE21 0.05 -0.02 0.04 -0.04 6.97 6.99 2b19A19 GLN 21 HE22 0.03 -0.00 0.03 -0.04 7.69 7.70 2b19A19 ILE 22 H -0.18 0.42 -0.60 -0.55 8.25 7.33 2b19A19 ILE 22 HA -0.58 0.10 0.61 -0.75 4.18 3.55 2b19A19 ILE 22 HB -0.07 0.04 0.10 -0.04 1.89 1.92 2b19A19 ILE 22 HG12 -0.03 -0.04 0.13 -0.04 1.49 1.51 2b19A19 ILE 22 HG13 -0.03 -0.03 0.11 -0.04 1.21 1.22 2b19A19 ILE 22 HG23 -0.04 0.00 -0.03 -0.04 0.93 0.82 2b19A19 ILE 22 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 2b19A19 SER 23 H -0.25 0.40 -0.61 -0.55 8.46 7.46 2b19A19 SER 23 HA -0.12 0.10 0.51 -0.75 4.49 4.23 2b19A19 SER 23 HB2 -0.10 -0.05 0.11 -0.04 3.95 3.87 2b19A19 SER 23 HB3 -0.12 0.13 0.17 -0.04 3.93 4.07 2b19A19 HIS 24 H -0.39 0.33 -0.27 -0.55 8.41 7.54 2b19A19 HIS 24 HA 0.21 0.09 0.44 -0.75 4.63 4.60 2b19A19 HIS 24 HB2 0.08 -0.00 0.06 -0.04 3.26 3.37 2b19A19 HIS 24 HB3 0.08 0.04 0.11 -0.04 3.20 3.38 2b19A19 HIS 24 HD2 0.02 -0.06 0.12 -0.04 6.97 7.00 2b19A19 HIS 24 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 2b19A19 LYS 25 H 0.07 0.28 -0.46 -0.55 8.42 7.75 2b19A19 LYS 25 HA 0.20 0.07 0.43 -0.75 4.32 4.27 2b19A19 LYS 25 HB2 0.11 -0.01 0.11 -0.04 1.87 2.03 2b19A19 LYS 25 HB3 0.18 -0.00 0.11 -0.04 1.79 2.03 2b19A19 LYS 25 HG2 0.00 0.10 0.09 -0.04 1.46 1.61 2b19A19 LYS 25 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.28 2b19A19 LYS 25 HD2 0.01 -0.01 -0.15 -0.04 1.69 1.49 2b19A19 LYS 25 HD3 0.04 -0.06 -0.06 -0.04 1.68 1.56 2b19A19 LYS 25 HE2 0.03 0.00 0.02 -0.04 2.99 3.01 2b19A19 LYS 25 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2b19A19 ARG 26 H -0.00 0.38 -0.60 -0.55 8.46 7.68 2b19A19 ARG 26 HA -0.01 0.09 0.53 -0.75 4.34 4.20 2b19A19 ARG 26 HB2 -0.10 0.18 0.20 -0.04 1.90 2.14 2b19A19 ARG 26 HB3 -0.16 -0.01 -0.01 -0.04 1.80 1.58 2b19A19 ARG 26 HG2 -0.05 -0.04 0.09 -0.04 1.67 1.64 2b19A19 ARG 26 HG3 -0.04 -0.00 0.04 -0.04 1.67 1.62 2b19A19 ARG 26 HD2 -0.05 0.00 0.03 -0.04 3.22 3.16 2b19A19 ARG 26 HD3 -0.09 0.02 0.05 -0.04 3.22 3.16 2b19A19 HIS 27 H 0.09 0.43 -0.37 -0.55 8.41 8.03 2b19A19 HIS 27 HA 0.04 0.07 0.52 -0.75 4.63 4.50 2b19A19 HIS 27 HB2 0.06 0.32 0.20 -0.04 3.26 3.80 2b19A19 HIS 27 HB3 0.04 -0.04 0.07 -0.04 3.20 3.23 2b19A19 HIS 27 HD2 0.03 -0.03 0.04 -0.04 6.97 6.97 2b19A19 HIS 27 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 2b19A19 LYS 28 H 0.10 0.32 -0.58 -0.55 8.42 7.71 2b19A19 LYS 28 HA 0.08 0.07 0.48 -0.75 4.32 4.19 2b19A19 LYS 28 HB2 0.07 -0.01 0.11 -0.04 1.87 2.00 2b19A19 LYS 28 HB3 0.06 0.19 0.09 -0.04 1.79 2.09 2b19A19 LYS 28 HG2 0.05 -0.05 0.13 -0.04 1.46 1.55 2b19A19 LYS 28 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 2b19A19 LYS 28 HD2 0.04 0.05 -0.14 -0.04 1.69 1.60 2b19A19 LYS 28 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 2b19A19 LYS 28 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2b19A19 LYS 28 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2b19A19 THR 29 H 0.05 0.34 -0.40 -0.55 8.28 7.73 2b19A19 THR 29 HA 0.05 0.10 0.51 -0.75 4.39 4.30 2b19A19 THR 29 HB 0.01 0.02 0.13 -0.04 4.32 4.44 2b19A19 THR 29 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 2b19A19 ASP 30 H 0.10 0.24 -0.39 -0.55 8.40 7.80 2b19A19 ASP 30 HA 0.14 0.11 0.46 -0.75 4.63 4.58 2b19A19 ASP 30 HB2 0.15 0.02 0.15 -0.04 2.71 2.99 2b19A19 ASP 30 HB3 0.12 0.06 -0.03 -0.04 2.70 2.80 2b19A19 SER 31 H 0.10 0.27 -0.52 -0.55 8.46 7.76 2b19A19 SER 31 HA 0.05 0.04 0.35 -0.75 4.49 4.17 2b19A19 SER 31 HB2 0.07 0.08 0.17 -0.04 3.95 4.22 2b19A19 SER 31 HB3 0.07 0.05 -0.01 -0.04 3.93 4.00 2b19A19 PHE 32 H 0.24 0.33 -0.85 -0.55 8.34 7.50 2b19A19 PHE 32 HA 0.01 0.06 0.45 -0.75 4.62 4.39 2b19A19 PHE 32 HB2 0.01 -0.03 0.08 -0.04 3.15 3.18 2b19A19 PHE 32 HB3 0.01 0.40 0.10 -0.04 3.06 3.53 2b19A19 PHE 32 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 2b19A19 PHE 32 HE2 0.01 0.01 -0.05 -0.04 7.38 7.30 2b19A19 PHE 32 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2b19A19 VAL 33 H 0.05 0.65 -0.47 -0.55 8.24 7.92 2b19A19 VAL 33 HA -0.21 0.05 0.40 -0.75 4.13 3.62 2b19A19 VAL 33 HB 0.05 0.11 0.17 -0.04 2.12 2.41 2b19A19 VAL 33 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 2b19A19 VAL 33 HG23 -0.02 -0.02 0.08 -0.04 0.95 0.95 2b19A19 GLY 34 H -0.11 0.34 -0.46 -0.55 8.43 7.65 2b19A19 GLY 34 HA2 -0.09 0.11 0.56 -0.51 4.01 4.08 2b19A19 GLY 34 HA3 -0.07 0.06 0.28 -0.51 4.01 3.77 2b19A19 LEU 35 H -0.39 0.48 -0.42 -0.55 8.37 7.50 2b19A19 LEU 35 HA -0.13 0.12 0.63 -0.75 4.35 4.22 2b19A19 LEU 35 HB2 -0.35 0.11 0.16 -0.04 1.64 1.52 2b19A19 LEU 35 HB3 -0.20 -0.02 0.16 -0.04 1.64 1.54 2b19A19 LEU 35 HG -0.03 0.01 -0.03 -0.04 1.64 1.55 2b19A19 LEU 35 HD13 0.11 -0.01 0.02 -0.04 0.93 1.01 2b19A19 LEU 35 HD23 0.03 -0.01 0.06 -0.04 0.89 0.93 2b19A19 MET 36 H -0.23 0.19 -0.87 -0.55 8.47 7.01 2b19A19 MET 36 HA -0.18 0.12 0.31 -0.75 4.52 4.01 2b19A19 MET 36 HB2 -0.18 0.15 0.04 -0.04 2.15 2.12 2b19A19 MET 36 HB3 -0.10 0.01 0.04 -0.04 2.03 1.95 2b19A19 MET 36 HG2 -0.05 -0.03 0.03 -0.04 2.63 2.54 2b19A19 MET 36 HG3 -0.06 -0.01 0.03 -0.04 2.56 2.48 2b19A19 MET 36 HE3 -0.03 -0.00 0.03 -0.04 2.10 2.05