============================================================================= 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 1.076 -3.441 -3.250 -99.200 -91.000 HIS 19 0.900 -0.724 5.594 -0.458 -99.200 -91.000 HIS 24 0.900 9.015 4.487 -9.528 -99.200 -91.000 HIS 27 0.900 13.071 6.103 -6.410 -99.200 -91.000 PHE 32 1.000 15.107 18.128 -5.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b19A15 ASP 1 HA -0.00 0.01 0.20 -0.75 4.63 4.09 2b19A15 ASP 1 HB2 -0.00 0.04 0.06 -0.04 2.71 2.77 2b19A15 ASP 1 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.63 2b19A15 ALA 2 H -0.00 0.31 0.14 -0.55 8.40 8.30 2b19A15 ALA 2 HA -0.00 0.12 0.52 -0.75 4.34 4.23 2b19A15 ALA 2 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2b19A15 ASP 3 H -0.00 0.21 -0.27 -0.55 8.40 7.79 2b19A15 ASP 3 HA -0.00 0.13 0.44 -0.75 4.63 4.44 2b19A15 ASP 3 HB2 -0.00 0.01 0.04 -0.04 2.71 2.73 2b19A15 ASP 3 HB3 -0.00 0.04 0.07 -0.04 2.70 2.77 2b19A15 SER 4 H -0.00 0.41 -0.57 -0.55 8.46 7.75 2b19A15 SER 4 HA -0.00 0.07 0.39 -0.75 4.49 4.20 2b19A15 SER 4 HB2 -0.00 0.13 0.13 -0.04 3.95 4.16 2b19A15 SER 4 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 2b19A15 SER 5 H -0.00 0.39 -0.72 -0.55 8.46 7.59 2b19A15 SER 5 HA -0.00 0.05 0.33 -0.75 4.49 4.11 2b19A15 SER 5 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2b19A15 SER 5 HB3 -0.00 0.24 0.18 -0.04 3.93 4.31 2b19A15 ILE 6 H -0.00 0.41 -0.60 -0.55 8.25 7.51 2b19A15 ILE 6 HA -0.00 0.08 0.49 -0.75 4.18 3.99 2b19A15 ILE 6 HB -0.00 -0.03 0.11 -0.04 1.89 1.93 2b19A15 ILE 6 HG12 -0.00 0.31 0.10 -0.04 1.49 1.86 2b19A15 ILE 6 HG13 -0.00 -0.01 -0.18 -0.04 1.21 0.98 2b19A15 ILE 6 HG23 -0.00 -0.01 0.04 -0.04 0.93 0.92 2b19A15 ILE 6 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 2b19A15 GLU 7 H -0.00 0.87 -0.25 -0.55 8.60 8.68 2b19A15 GLU 7 HA -0.00 0.04 0.42 -0.75 4.29 3.99 2b19A15 GLU 7 HB2 -0.00 -0.06 0.13 -0.04 2.09 2.12 2b19A15 GLU 7 HB3 -0.00 0.05 0.19 -0.04 1.99 2.19 2b19A15 GLU 7 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.29 2b19A15 GLU 7 HG3 -0.00 -0.04 -0.09 -0.04 2.34 2.17 2b19A15 LYS 8 H -0.00 0.43 -0.57 -0.55 8.42 7.73 2b19A15 LYS 8 HA -0.00 0.05 0.41 -0.75 4.32 4.02 2b19A15 LYS 8 HB2 -0.00 0.39 0.18 -0.04 1.87 2.40 2b19A15 LYS 8 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 2b19A15 LYS 8 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 2b19A15 LYS 8 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 2b19A15 LYS 8 HD2 -0.00 -0.08 0.12 -0.04 1.69 1.68 2b19A15 LYS 8 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 2b19A15 LYS 8 HE2 -0.00 0.03 0.02 -0.04 2.99 3.01 2b19A15 LYS 8 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2b19A15 GLN 9 H -0.00 0.56 -0.43 -0.55 8.47 8.06 2b19A15 GLN 9 HA 0.00 0.03 0.38 -0.75 4.36 4.02 2b19A15 GLN 9 HB2 0.00 -0.05 0.13 -0.04 2.15 2.19 2b19A15 GLN 9 HB3 0.00 0.14 0.17 -0.04 2.02 2.29 2b19A15 GLN 9 HG2 -0.00 0.04 -0.03 -0.04 2.40 2.37 2b19A15 GLN 9 HG3 -0.00 -0.08 -0.32 -0.04 2.39 1.94 2b19A15 GLN 9 HE21 -0.00 0.42 -0.01 -0.04 6.97 7.34 2b19A15 GLN 9 HE22 -0.00 -0.07 -0.02 -0.04 7.69 7.56 2b19A15 VAL 10 H -0.00 0.60 -0.61 -0.55 8.24 7.68 2b19A15 VAL 10 HA -0.00 0.02 0.41 -0.75 4.13 3.81 2b19A15 VAL 10 HB -0.01 0.11 0.17 -0.04 2.12 2.36 2b19A15 VAL 10 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.89 2b19A15 VAL 10 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.93 2b19A15 ALA 11 H -0.00 0.68 -0.25 -0.55 8.40 8.28 2b19A15 ALA 11 HA -0.01 0.07 0.53 -0.75 4.34 4.18 2b19A15 ALA 11 HB3 -0.00 0.06 0.10 -0.04 1.41 1.53 2b19A15 LEU 12 H 0.00 0.40 -0.29 -0.55 8.37 7.94 2b19A15 LEU 12 HA 0.02 0.08 0.54 -0.75 4.35 4.23 2b19A15 LEU 12 HB2 0.01 -0.03 0.12 -0.04 1.64 1.69 2b19A15 LEU 12 HB3 0.01 0.24 0.18 -0.04 1.64 2.03 2b19A15 LEU 12 HG 0.01 -0.06 0.09 -0.04 1.64 1.64 2b19A15 LEU 12 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2b19A15 LEU 12 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 2b19A15 LEU 13 H 0.01 0.31 -0.36 -0.55 8.37 7.78 2b19A15 LEU 13 HA 0.02 0.08 0.51 -0.75 4.35 4.20 2b19A15 LEU 13 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 2b19A15 LEU 13 HB3 0.00 0.08 0.04 -0.04 1.64 1.72 2b19A15 LEU 13 HG 0.00 0.01 0.03 -0.04 1.64 1.65 2b19A15 LEU 13 HD13 0.02 -0.02 0.04 -0.04 0.93 0.94 2b19A15 LEU 13 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2b19A15 LYS 14 H 0.01 0.30 -0.34 -0.55 8.42 7.83 2b19A15 LYS 14 HA 0.03 0.06 0.52 -0.75 4.32 4.18 2b19A15 LYS 14 HB2 -0.02 0.12 0.16 -0.04 1.87 2.09 2b19A15 LYS 14 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.77 2b19A15 LYS 14 HG2 -0.25 -0.01 0.04 -0.04 1.46 1.21 2b19A15 LYS 14 HG3 -0.15 -0.02 0.01 -0.04 1.46 1.26 2b19A15 LYS 14 HD2 -0.05 0.09 0.06 -0.04 1.69 1.75 2b19A15 LYS 14 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.55 2b19A15 LYS 14 HE2 -0.10 -0.03 -0.02 -0.04 2.99 2.80 2b19A15 LYS 14 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.91 2b19A15 ALA 15 H 0.05 0.23 -0.65 -0.55 8.40 7.49 2b19A15 ALA 15 HA 0.08 0.07 0.48 -0.75 4.34 4.21 2b19A15 ALA 15 HB3 0.03 0.08 0.13 -0.04 1.41 1.61 2b19A15 LEU 16 H 0.07 0.32 -0.28 -0.55 8.37 7.93 2b19A15 LEU 16 HA 0.04 0.10 0.52 -0.75 4.35 4.26 2b19A15 LEU 16 HB2 0.01 -0.03 0.11 -0.04 1.64 1.69 2b19A15 LEU 16 HB3 0.03 0.04 0.13 -0.04 1.64 1.79 2b19A15 LEU 16 HG 0.08 0.20 0.05 -0.04 1.64 1.93 2b19A15 LEU 16 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 2b19A15 LEU 16 HD23 0.03 -0.03 0.10 -0.04 0.89 0.94 2b19A15 TYR 17 H 0.21 0.21 -0.44 -0.55 8.29 7.72 2b19A15 TYR 17 HA 0.05 0.07 0.52 -0.75 4.56 4.44 2b19A15 TYR 17 HB2 0.02 0.00 0.11 -0.04 3.06 3.15 2b19A15 TYR 17 HB3 0.01 0.12 0.19 -0.04 2.98 3.26 2b19A15 TYR 17 HD2 0.01 0.12 -0.06 -0.04 7.15 7.18 2b19A15 TYR 17 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2b19A15 GLY 18 H 0.13 0.32 -0.51 -0.55 8.43 7.83 2b19A15 GLY 18 HA2 -0.13 0.03 0.38 -0.51 4.01 3.78 2b19A15 GLY 18 HA3 0.03 0.13 0.30 -0.51 4.01 3.96 2b19A15 HIS 19 H 0.06 0.32 -0.75 -0.55 8.41 7.50 2b19A15 HIS 19 HA -0.06 0.10 0.58 -0.75 4.63 4.50 2b19A15 HIS 19 HB2 -0.02 -0.01 0.07 -0.04 3.26 3.26 2b19A15 HIS 19 HB3 -0.03 0.30 0.12 -0.04 3.20 3.55 2b19A15 HIS 19 HD2 -0.01 0.00 0.03 -0.04 6.97 6.95 2b19A15 HIS 19 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.63 2b19A15 GLY 20 H -0.19 0.61 -0.20 -0.55 8.43 8.10 2b19A15 GLY 20 HA2 -0.13 0.05 0.41 -0.51 4.01 3.83 2b19A15 GLY 20 HA3 -0.23 0.11 0.34 -0.51 4.01 3.72 2b19A15 GLN 21 H -0.25 0.30 -0.60 -0.55 8.47 7.38 2b19A15 GLN 21 HA -0.16 0.09 0.50 -0.75 4.36 4.04 2b19A15 GLN 21 HB2 -0.17 0.14 0.11 -0.04 2.15 2.18 2b19A15 GLN 21 HB3 -0.10 0.03 -0.02 -0.04 2.02 1.89 2b19A15 GLN 21 HG2 -0.07 0.02 0.04 -0.04 2.40 2.35 2b19A15 GLN 21 HG3 -0.09 -0.05 0.12 -0.04 2.39 2.32 2b19A15 GLN 21 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2b19A15 GLN 21 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 2b19A15 ILE 22 H -0.23 0.47 -0.37 -0.55 8.25 7.57 2b19A15 ILE 22 HA -0.07 0.10 0.62 -0.75 4.18 4.07 2b19A15 ILE 22 HB -0.14 0.01 0.11 -0.04 1.89 1.83 2b19A15 ILE 22 HG12 -0.08 -0.01 0.12 -0.04 1.49 1.48 2b19A15 ILE 22 HG13 -0.05 -0.04 0.14 -0.04 1.21 1.22 2b19A15 ILE 22 HG23 -0.45 -0.00 0.01 -0.04 0.93 0.45 2b19A15 ILE 22 HD13 -0.03 0.01 0.04 -0.04 0.88 0.85 2b19A15 SER 23 H -0.12 0.34 -0.76 -0.55 8.46 7.37 2b19A15 SER 23 HA -0.05 0.14 0.63 -0.75 4.49 4.45 2b19A15 SER 23 HB2 -0.09 0.13 0.15 -0.04 3.95 4.10 2b19A15 SER 23 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 2b19A15 HIS 24 H 0.05 0.35 -0.18 -0.55 8.41 8.09 2b19A15 HIS 24 HA -0.05 0.07 0.45 -0.75 4.63 4.35 2b19A15 HIS 24 HB2 -0.08 0.10 0.16 -0.04 3.26 3.40 2b19A15 HIS 24 HB3 -0.05 0.05 0.01 -0.04 3.20 3.17 2b19A15 HIS 24 HD2 -0.36 -0.01 0.06 -0.04 6.97 6.61 2b19A15 HIS 24 HE1 -0.06 0.01 0.01 -0.04 7.75 7.66 2b19A15 LYS 25 H 0.02 0.22 -0.60 -0.55 8.42 7.50 2b19A15 LYS 25 HA -0.03 0.09 0.42 -0.75 4.32 4.05 2b19A15 LYS 25 HB2 -0.01 0.25 0.06 -0.04 1.87 2.12 2b19A15 LYS 25 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.79 2b19A15 LYS 25 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.34 2b19A15 LYS 25 HG3 -0.01 0.04 0.05 -0.04 1.46 1.49 2b19A15 LYS 25 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 2b19A15 LYS 25 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2b19A15 LYS 25 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2b19A15 LYS 25 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.96 2b19A15 ARG 26 H 0.03 0.42 -0.48 -0.55 8.46 7.88 2b19A15 ARG 26 HA 0.03 0.12 0.60 -0.75 4.34 4.34 2b19A15 ARG 26 HB2 0.04 0.22 0.18 -0.04 1.90 2.30 2b19A15 ARG 26 HB3 0.05 -0.03 0.00 -0.04 1.80 1.78 2b19A15 ARG 26 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 2b19A15 ARG 26 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 2b19A15 ARG 26 HD2 0.01 0.04 0.07 -0.04 3.22 3.30 2b19A15 ARG 26 HD3 0.03 -0.01 0.03 -0.04 3.22 3.22 2b19A15 HIS 27 H 0.09 0.33 -0.36 -0.55 8.41 7.92 2b19A15 HIS 27 HA -0.02 0.03 0.40 -0.75 4.63 4.28 2b19A15 HIS 27 HB2 -0.13 0.04 0.22 -0.04 3.26 3.36 2b19A15 HIS 27 HB3 -0.26 0.06 0.02 -0.04 3.20 2.97 2b19A15 HIS 27 HD2 -0.07 0.01 -0.01 -0.04 6.97 6.86 2b19A15 HIS 27 HE1 0.05 0.01 0.01 -0.04 7.75 7.77 2b19A15 LYS 28 H -0.01 0.28 -0.69 -0.55 8.42 7.44 2b19A15 LYS 28 HA -0.09 0.06 0.42 -0.75 4.32 3.96 2b19A15 LYS 28 HB2 -0.08 -0.02 0.09 -0.04 1.87 1.81 2b19A15 LYS 28 HB3 -0.05 0.05 0.08 -0.04 1.79 1.82 2b19A15 LYS 28 HG2 0.00 0.08 0.07 -0.04 1.46 1.58 2b19A15 LYS 28 HG3 0.00 -0.05 -0.27 -0.04 1.46 1.10 2b19A15 LYS 28 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 2b19A15 LYS 28 HD3 -0.01 0.08 0.10 -0.04 1.68 1.80 2b19A15 LYS 28 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 2b19A15 LYS 28 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 2b19A15 THR 29 H 0.01 0.64 -0.31 -0.55 8.28 8.08 2b19A15 THR 29 HA 0.30 0.08 0.54 -0.75 4.39 4.55 2b19A15 THR 29 HB 0.06 0.26 0.18 -0.04 4.32 4.77 2b19A15 THR 29 HG23 0.09 -0.02 0.02 -0.04 1.22 1.28 2b19A15 ASP 30 H -0.08 0.33 -0.31 -0.55 8.40 7.79 2b19A15 ASP 30 HA -0.01 0.08 0.49 -0.75 4.63 4.43 2b19A15 ASP 30 HB2 -0.34 0.04 0.18 -0.04 2.71 2.55 2b19A15 ASP 30 HB3 -0.32 0.04 -0.03 -0.04 2.70 2.35 2b19A15 SER 31 H -0.13 0.29 -0.47 -0.55 8.46 7.61 2b19A15 SER 31 HA -0.11 0.05 0.37 -0.75 4.49 4.04 2b19A15 SER 31 HB2 -0.29 0.32 0.12 -0.04 3.95 4.05 2b19A15 SER 31 HB3 -0.20 -0.04 0.06 -0.04 3.93 3.71 2b19A15 PHE 32 H 0.04 0.33 -0.66 -0.55 8.34 7.50 2b19A15 PHE 32 HA -0.03 0.07 0.44 -0.75 4.62 4.35 2b19A15 PHE 32 HB2 -0.03 0.34 0.13 -0.04 3.15 3.54 2b19A15 PHE 32 HB3 -0.02 -0.05 0.01 -0.04 3.06 2.96 2b19A15 PHE 32 HD2 -0.02 0.08 0.13 -0.04 7.28 7.43 2b19A15 PHE 32 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.31 2b19A15 PHE 32 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.24 2b19A15 VAL 33 H 0.05 0.58 -0.34 -0.55 8.24 7.98 2b19A15 VAL 33 HA 0.04 0.05 0.51 -0.75 4.13 3.98 2b19A15 VAL 33 HB -0.01 0.19 0.12 -0.04 2.12 2.38 2b19A15 VAL 33 HG13 0.00 -0.02 0.08 -0.04 0.97 0.99 2b19A15 VAL 33 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 2b19A15 GLY 34 H -0.01 0.33 -0.49 -0.55 8.43 7.72 2b19A15 GLY 34 HA2 -0.01 0.10 0.51 -0.51 4.01 4.10 2b19A15 GLY 34 HA3 -0.02 0.03 0.28 -0.51 4.01 3.78 2b19A15 LEU 35 H 0.03 0.21 -0.43 -0.55 8.37 7.64 2b19A15 LEU 35 HA 0.01 0.07 0.51 -0.75 4.35 4.19 2b19A15 LEU 35 HB2 0.10 0.21 0.15 -0.04 1.64 2.05 2b19A15 LEU 35 HB3 0.06 -0.05 0.03 -0.04 1.64 1.63 2b19A15 LEU 35 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 2b19A15 LEU 35 HD13 0.10 -0.02 0.02 -0.04 0.93 0.99 2b19A15 LEU 35 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2b19A15 MET 36 H 0.03 0.12 -0.56 -0.55 8.47 7.51 2b19A15 MET 36 HA 0.02 0.11 0.33 -0.75 4.52 4.22 2b19A15 MET 36 HB2 0.02 0.24 0.08 -0.04 2.15 2.44 2b19A15 MET 36 HB3 0.01 -0.04 0.05 -0.04 2.03 2.02 2b19A15 MET 36 HG2 0.02 -0.01 -0.03 -0.04 2.63 2.56 2b19A15 MET 36 HG3 0.03 0.06 -0.00 -0.04 2.56 2.60 2b19A15 MET 36 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04