============================================================================= 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 1.294 -3.031 -3.431 -99.200 -91.000 HIS 19 0.900 -1.453 5.792 0.029 -99.200 -91.000 HIS 24 0.900 6.987 0.892 -9.866 -99.200 -91.000 HIS 27 0.900 12.623 1.151 -8.871 -99.200 -91.000 PHE 32 1.000 20.316 10.980 -10.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b19A20 ASP 1 HA -0.00 0.04 0.19 -0.75 4.63 4.11 2b19A20 ASP 1 HB2 -0.00 -0.05 0.01 -0.04 2.71 2.64 2b19A20 ASP 1 HB3 0.00 -0.09 0.12 -0.04 2.70 2.69 2b19A20 ALA 2 H 0.00 0.19 0.13 -0.55 8.40 8.17 2b19A20 ALA 2 HA 0.00 0.14 0.44 -0.75 4.34 4.16 2b19A20 ALA 2 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2b19A20 ASP 3 H 0.00 0.09 -0.49 -0.55 8.40 7.45 2b19A20 ASP 3 HA 0.00 0.08 0.33 -0.75 4.63 4.29 2b19A20 ASP 3 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 2b19A20 ASP 3 HB3 0.00 0.10 -0.07 -0.04 2.70 2.68 2b19A20 SER 4 H 0.00 0.56 -0.60 -0.55 8.46 7.88 2b19A20 SER 4 HA 0.00 0.06 0.42 -0.75 4.49 4.22 2b19A20 SER 4 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.93 2b19A20 SER 4 HB3 -0.00 0.04 0.10 -0.04 3.93 4.03 2b19A20 SER 5 H 0.00 0.65 -0.47 -0.55 8.46 8.10 2b19A20 SER 5 HA 0.00 0.04 0.36 -0.75 4.49 4.14 2b19A20 SER 5 HB2 0.00 -0.06 0.05 -0.04 3.95 3.90 2b19A20 SER 5 HB3 0.00 -0.00 0.15 -0.04 3.93 4.04 2b19A20 ILE 6 H 0.00 0.42 -0.52 -0.55 8.25 7.59 2b19A20 ILE 6 HA 0.00 0.05 0.42 -0.75 4.18 3.90 2b19A20 ILE 6 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 2b19A20 ILE 6 HG12 0.00 0.26 0.11 -0.04 1.49 1.82 2b19A20 ILE 6 HG13 0.00 0.01 -0.21 -0.04 1.21 0.97 2b19A20 ILE 6 HG23 0.00 0.08 0.08 -0.04 0.93 1.05 2b19A20 ILE 6 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.80 2b19A20 GLU 7 H 0.00 0.75 -0.42 -0.55 8.60 8.38 2b19A20 GLU 7 HA 0.00 0.06 0.45 -0.75 4.29 4.05 2b19A20 GLU 7 HB2 -0.00 0.29 0.15 -0.04 2.09 2.48 2b19A20 GLU 7 HB3 -0.00 -0.07 0.09 -0.04 1.99 1.96 2b19A20 GLU 7 HG2 -0.00 0.00 0.06 -0.04 2.34 2.37 2b19A20 GLU 7 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 2b19A20 LYS 8 H 0.00 0.61 -0.48 -0.55 8.42 8.00 2b19A20 LYS 8 HA 0.00 0.04 0.42 -0.75 4.32 4.03 2b19A20 LYS 8 HB2 0.00 0.31 0.19 -0.04 1.87 2.33 2b19A20 LYS 8 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 2b19A20 LYS 8 HG2 0.00 -0.06 0.09 -0.04 1.46 1.46 2b19A20 LYS 8 HG3 0.00 0.01 0.09 -0.04 1.46 1.52 2b19A20 LYS 8 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 2b19A20 LYS 8 HD3 0.00 -0.03 0.03 -0.04 1.68 1.65 2b19A20 LYS 8 HE2 0.00 0.00 0.08 -0.04 2.99 3.03 2b19A20 LYS 8 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2b19A20 GLN 9 H 0.00 0.47 -0.44 -0.55 8.47 7.96 2b19A20 GLN 9 HA 0.01 0.03 0.37 -0.75 4.36 4.01 2b19A20 GLN 9 HB2 0.01 -0.03 0.12 -0.04 2.15 2.20 2b19A20 GLN 9 HB3 0.00 0.10 0.15 -0.04 2.02 2.23 2b19A20 GLN 9 HG2 0.00 0.07 0.03 -0.04 2.40 2.46 2b19A20 GLN 9 HG3 0.00 -0.03 -0.08 -0.04 2.39 2.24 2b19A20 GLN 9 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 2b19A20 GLN 9 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2b19A20 VAL 10 H 0.00 0.62 -0.57 -0.55 8.24 7.74 2b19A20 VAL 10 HA 0.00 0.06 0.53 -0.75 4.13 3.97 2b19A20 VAL 10 HB -0.00 0.05 0.14 -0.04 2.12 2.27 2b19A20 VAL 10 HG13 -0.00 -0.03 -0.00 -0.04 0.97 0.89 2b19A20 VAL 10 HG23 -0.00 -0.02 0.06 -0.04 0.95 0.95 2b19A20 ALA 11 H 0.01 0.69 -0.11 -0.55 8.40 8.44 2b19A20 ALA 11 HA 0.01 0.08 0.54 -0.75 4.34 4.21 2b19A20 ALA 11 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 2b19A20 LEU 12 H 0.01 0.28 -0.37 -0.55 8.37 7.75 2b19A20 LEU 12 HA 0.02 0.09 0.53 -0.75 4.35 4.23 2b19A20 LEU 12 HB2 0.01 0.07 0.16 -0.04 1.64 1.83 2b19A20 LEU 12 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 2b19A20 LEU 12 HG 0.01 -0.02 0.06 -0.04 1.64 1.66 2b19A20 LEU 12 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2b19A20 LEU 12 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2b19A20 LEU 13 H 0.02 0.27 -0.42 -0.55 8.37 7.70 2b19A20 LEU 13 HA 0.03 0.09 0.53 -0.75 4.35 4.25 2b19A20 LEU 13 HB2 0.02 0.04 0.12 -0.04 1.64 1.77 2b19A20 LEU 13 HB3 0.01 0.21 0.14 -0.04 1.64 1.96 2b19A20 LEU 13 HG 0.03 -0.04 0.11 -0.04 1.64 1.70 2b19A20 LEU 13 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 2b19A20 LEU 13 HD23 0.02 0.01 -0.13 -0.04 0.89 0.74 2b19A20 LYS 14 H 0.03 0.26 -0.45 -0.55 8.42 7.71 2b19A20 LYS 14 HA 0.06 0.08 0.53 -0.75 4.32 4.24 2b19A20 LYS 14 HB2 0.03 0.22 0.16 -0.04 1.87 2.23 2b19A20 LYS 14 HB3 0.05 -0.03 0.07 -0.04 1.79 1.83 2b19A20 LYS 14 HG2 -0.01 0.09 0.04 -0.04 1.46 1.55 2b19A20 LYS 14 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.44 2b19A20 LYS 14 HD2 -0.11 -0.04 0.07 -0.04 1.69 1.57 2b19A20 LYS 14 HD3 -0.09 0.01 -0.02 -0.04 1.68 1.55 2b19A20 LYS 14 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 2b19A20 LYS 14 HE3 -0.21 -0.01 0.01 -0.04 2.99 2.74 2b19A20 ALA 15 H 0.06 0.26 -0.46 -0.55 8.40 7.72 2b19A20 ALA 15 HA 0.07 0.08 0.51 -0.75 4.34 4.25 2b19A20 ALA 15 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2b19A20 LEU 16 H 0.08 0.25 -0.45 -0.55 8.37 7.70 2b19A20 LEU 16 HA 0.06 0.10 0.51 -0.75 4.35 4.27 2b19A20 LEU 16 HB2 0.07 0.17 0.17 -0.04 1.64 2.01 2b19A20 LEU 16 HB3 0.08 -0.02 0.03 -0.04 1.64 1.69 2b19A20 LEU 16 HG 0.03 -0.02 0.04 -0.04 1.64 1.66 2b19A20 LEU 16 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2b19A20 LEU 16 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 2b19A20 TYR 17 H 0.21 0.25 -0.44 -0.55 8.29 7.76 2b19A20 TYR 17 HA 0.02 0.08 0.51 -0.75 4.56 4.41 2b19A20 TYR 17 HB2 0.01 0.00 0.11 -0.04 3.06 3.14 2b19A20 TYR 17 HB3 0.01 0.23 0.17 -0.04 2.98 3.35 2b19A20 TYR 17 HD2 0.00 0.10 -0.00 -0.04 7.15 7.20 2b19A20 TYR 17 HE2 0.00 0.01 -0.05 -0.04 6.85 6.76 2b19A20 GLY 18 H 0.04 0.29 -0.49 -0.55 8.43 7.73 2b19A20 GLY 18 HA2 -0.33 0.03 0.37 -0.51 4.01 3.57 2b19A20 GLY 18 HA3 -0.06 0.12 0.29 -0.51 4.01 3.86 2b19A20 HIS 19 H 0.02 0.32 -0.72 -0.55 8.41 7.48 2b19A20 HIS 19 HA -0.07 0.12 0.61 -0.75 4.63 4.53 2b19A20 HIS 19 HB2 -0.03 -0.01 0.07 -0.04 3.26 3.25 2b19A20 HIS 19 HB3 -0.03 0.27 0.11 -0.04 3.20 3.51 2b19A20 HIS 19 HD2 -0.01 0.05 -0.03 -0.04 6.97 6.94 2b19A20 HIS 19 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.71 2b19A20 GLY 20 H -0.27 0.60 -0.25 -0.55 8.43 7.96 2b19A20 GLY 20 HA2 -0.34 0.10 0.60 -0.51 4.01 3.86 2b19A20 GLY 20 HA3 -0.21 0.08 0.36 -0.51 4.01 3.73 2b19A20 GLN 21 H -0.26 0.32 -0.56 -0.55 8.47 7.42 2b19A20 GLN 21 HA -0.13 0.07 0.39 -0.75 4.36 3.95 2b19A20 GLN 21 HB2 -0.16 0.38 0.12 -0.04 2.15 2.44 2b19A20 GLN 21 HB3 -0.09 -0.03 0.02 -0.04 2.02 1.88 2b19A20 GLN 21 HG2 -0.20 -0.02 0.03 -0.04 2.40 2.17 2b19A20 GLN 21 HG3 -0.20 0.04 0.06 -0.04 2.39 2.25 2b19A20 GLN 21 HE21 -0.09 0.06 0.03 -0.04 6.97 6.93 2b19A20 GLN 21 HE22 -0.13 -0.01 0.02 -0.04 7.69 7.52 2b19A20 ILE 22 H -0.14 0.27 -0.72 -0.55 8.25 7.11 2b19A20 ILE 22 HA -0.02 0.07 0.40 -0.75 4.18 3.88 2b19A20 ILE 22 HB -0.02 -0.02 0.12 -0.04 1.89 1.93 2b19A20 ILE 22 HG12 -0.06 -0.05 -0.28 -0.04 1.49 1.06 2b19A20 ILE 22 HG13 -0.09 0.02 0.00 -0.04 1.21 1.11 2b19A20 ILE 22 HG23 -0.06 0.05 0.06 -0.04 0.93 0.94 2b19A20 ILE 22 HD13 -0.20 0.10 0.03 -0.04 0.88 0.77 2b19A20 SER 23 H -0.06 0.51 -0.54 -0.55 8.46 7.82 2b19A20 SER 23 HA -0.03 0.10 0.62 -0.75 4.49 4.43 2b19A20 SER 23 HB2 -0.05 0.07 0.04 -0.04 3.95 3.97 2b19A20 SER 23 HB3 -0.05 -0.04 0.13 -0.04 3.93 3.93 2b19A20 HIS 24 H 0.08 0.66 -0.29 -0.55 8.41 8.31 2b19A20 HIS 24 HA -0.00 0.11 0.65 -0.75 4.63 4.63 2b19A20 HIS 24 HB2 -0.03 0.05 0.17 -0.04 3.26 3.41 2b19A20 HIS 24 HB3 -0.00 0.04 0.05 -0.04 3.20 3.25 2b19A20 HIS 24 HD2 0.07 -0.02 0.07 -0.04 6.97 7.05 2b19A20 HIS 24 HE1 0.04 0.00 0.01 -0.04 7.75 7.76 2b19A20 LYS 25 H 0.06 0.27 -0.35 -0.55 8.42 7.85 2b19A20 LYS 25 HA 0.09 0.16 0.64 -0.75 4.32 4.45 2b19A20 LYS 25 HB2 0.03 0.09 0.13 -0.04 1.87 2.08 2b19A20 LYS 25 HB3 0.03 0.02 0.00 -0.04 1.79 1.81 2b19A20 LYS 25 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 2b19A20 LYS 25 HG3 0.04 -0.01 0.09 -0.04 1.46 1.55 2b19A20 LYS 25 HD2 0.06 -0.05 -0.11 -0.04 1.69 1.54 2b19A20 LYS 25 HD3 0.02 0.01 -0.02 -0.04 1.68 1.66 2b19A20 LYS 25 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.98 2b19A20 LYS 25 HE3 0.07 0.04 -0.08 -0.04 2.99 2.98 2b19A20 ARG 26 H 0.03 0.18 -0.33 -0.55 8.46 7.80 2b19A20 ARG 26 HA 0.03 0.16 0.62 -0.75 4.34 4.40 2b19A20 ARG 26 HB2 0.01 -0.01 0.10 -0.04 1.90 1.95 2b19A20 ARG 26 HB3 0.01 0.04 0.09 -0.04 1.80 1.89 2b19A20 ARG 26 HG2 -0.01 -0.11 0.17 -0.04 1.67 1.67 2b19A20 ARG 26 HG3 0.00 0.11 -0.06 -0.04 1.67 1.69 2b19A20 ARG 26 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.13 2b19A20 ARG 26 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.18 2b19A20 HIS 27 H 0.10 0.19 -0.50 -0.55 8.41 7.65 2b19A20 HIS 27 HA -0.04 0.06 0.40 -0.75 4.63 4.30 2b19A20 HIS 27 HB2 -0.20 0.06 0.15 -0.04 3.26 3.24 2b19A20 HIS 27 HB3 -0.11 0.10 -0.01 -0.04 3.20 3.14 2b19A20 HIS 27 HD2 -0.05 -0.03 0.08 -0.04 6.97 6.92 2b19A20 HIS 27 HE1 -0.06 0.01 0.00 -0.04 7.75 7.65 2b19A20 LYS 28 H 0.08 0.25 -0.69 -0.55 8.42 7.50 2b19A20 LYS 28 HA 0.01 0.07 0.41 -0.75 4.32 4.05 2b19A20 LYS 28 HB2 0.06 0.25 0.08 -0.04 1.87 2.21 2b19A20 LYS 28 HB3 0.06 -0.00 -0.00 -0.04 1.79 1.80 2b19A20 LYS 28 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 2b19A20 LYS 28 HG3 0.06 0.04 0.02 -0.04 1.46 1.54 2b19A20 LYS 28 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 2b19A20 LYS 28 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2b19A20 LYS 28 HE2 0.05 -0.00 0.03 -0.04 2.99 3.02 2b19A20 LYS 28 HE3 0.05 0.04 0.06 -0.04 2.99 3.10 2b19A20 THR 29 H 0.06 0.50 -0.40 -0.55 8.28 7.89 2b19A20 THR 29 HA 0.15 0.09 0.52 -0.75 4.39 4.40 2b19A20 THR 29 HB 0.02 0.27 0.16 -0.04 4.32 4.73 2b19A20 THR 29 HG23 -0.10 -0.01 -0.00 -0.04 1.22 1.06 2b19A20 ASP 30 H 0.04 0.31 -0.33 -0.55 8.40 7.87 2b19A20 ASP 30 HA 0.05 0.09 0.48 -0.75 4.63 4.50 2b19A20 ASP 30 HB2 0.11 -0.02 0.15 -0.04 2.71 2.90 2b19A20 ASP 30 HB3 -0.14 0.11 0.03 -0.04 2.70 2.65 2b19A20 SER 31 H 0.03 0.29 -0.49 -0.55 8.46 7.73 2b19A20 SER 31 HA -0.05 0.03 0.34 -0.75 4.49 4.06 2b19A20 SER 31 HB2 -0.02 0.04 0.16 -0.04 3.95 4.08 2b19A20 SER 31 HB3 -0.01 0.09 0.01 -0.04 3.93 3.97 2b19A20 PHE 32 H 0.30 0.32 -0.83 -0.55 8.34 7.57 2b19A20 PHE 32 HA -0.02 0.06 0.39 -0.75 4.62 4.31 2b19A20 PHE 32 HB2 -0.01 0.34 0.11 -0.04 3.15 3.55 2b19A20 PHE 32 HB3 -0.01 -0.05 0.00 -0.04 3.06 2.96 2b19A20 PHE 32 HD2 -0.01 0.02 0.05 -0.04 7.28 7.30 2b19A20 PHE 32 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.33 2b19A20 PHE 32 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 2b19A20 VAL 33 H 0.07 0.76 -0.39 -0.55 8.24 8.12 2b19A20 VAL 33 HA 0.05 0.00 0.38 -0.75 4.13 3.81 2b19A20 VAL 33 HB 0.03 0.09 0.17 -0.04 2.12 2.38 2b19A20 VAL 33 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 2b19A20 VAL 33 HG23 0.02 -0.02 0.05 -0.04 0.95 0.95 2b19A20 GLY 34 H -0.01 0.42 -0.47 -0.55 8.43 7.81 2b19A20 GLY 34 HA2 -0.02 0.06 0.43 -0.51 4.01 3.97 2b19A20 GLY 34 HA3 -0.04 0.03 0.27 -0.51 4.01 3.76 2b19A20 LEU 35 H 0.00 0.62 -0.33 -0.55 8.37 8.11 2b19A20 LEU 35 HA -0.03 0.04 0.48 -0.75 4.35 4.10 2b19A20 LEU 35 HB2 -0.03 -0.06 0.16 -0.04 1.64 1.66 2b19A20 LEU 35 HB3 0.09 0.02 0.05 -0.04 1.64 1.76 2b19A20 LEU 35 HG 0.08 -0.05 0.03 -0.04 1.64 1.66 2b19A20 LEU 35 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2b19A20 LEU 35 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 2b19A20 MET 36 H 0.02 0.21 -0.50 -0.55 8.47 7.65 2b19A20 MET 36 HA 0.02 0.07 0.27 -0.75 4.52 4.13 2b19A20 MET 36 HB2 0.03 0.09 0.11 -0.04 2.15 2.33 2b19A20 MET 36 HB3 0.01 0.01 0.08 -0.04 2.03 2.09 2b19A20 MET 36 HG2 0.02 -0.00 0.02 -0.04 2.63 2.62 2b19A20 MET 36 HG3 0.02 -0.03 0.02 -0.04 2.56 2.53 2b19A20 MET 36 HE3 0.01 0.01 0.03 -0.04 2.10 2.11