============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 -9.896 -9.041 -4.830 -99.200 -91.000 HIS 5 0.900 -4.853 -9.163 -3.463 -99.200 -91.000 HIS 10 0.900 -3.000 -8.774 1.637 -99.200 -91.000 PHE 12 1.000 0.153 -4.157 4.094 -99.200 -91.000 PHE 25 1.000 2.200 -0.578 -4.796 -99.200 -91.000 TRP 32 1.040 -6.494 11.448 0.730 -99.200 -91.000 TRP6 32 1.020 -8.038 13.274 0.548 -99.200 -91.000 TRP 34 1.040 -6.541 3.029 6.433 -99.200 -91.000 TRP6 34 1.020 -6.081 0.960 7.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z99A16 TYR 1 HA -0.17 0.01 0.24 -0.75 4.56 3.89 1z99A16 TYR 1 HB2 -0.50 0.06 0.04 -0.04 3.06 2.61 1z99A16 TYR 1 HB3 -0.18 0.03 0.07 -0.04 2.98 2.86 1z99A16 TYR 1 HD2 -0.58 0.02 -0.05 -0.04 7.15 6.50 1z99A16 TYR 1 HE2 -0.06 0.03 -0.00 -0.04 6.85 6.77 1z99A16 LYS 2 H -0.97 0.25 0.11 -0.55 8.42 7.25 1z99A16 LYS 2 HA -0.52 0.07 0.21 -0.75 4.32 3.33 1z99A16 LYS 2 HB2 -0.49 0.02 0.16 -0.04 1.87 1.51 1z99A16 LYS 2 HB3 -0.27 0.03 -0.03 -0.04 1.79 1.49 1z99A16 LYS 2 HG2 -1.08 0.00 0.05 -0.04 1.46 0.39 1z99A16 LYS 2 HG3 -0.34 0.02 0.04 -0.04 1.46 1.14 1z99A16 LYS 2 HD2 -0.15 -0.02 0.04 -0.04 1.69 1.52 1z99A16 LYS 2 HD3 -0.08 0.02 0.00 -0.04 1.68 1.58 1z99A16 LYS 2 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1z99A16 LYS 2 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.89 1z99A16 GLN 3 H -0.19 0.14 -0.16 -0.55 8.47 7.72 1z99A16 GLN 3 HA -0.10 0.10 0.43 -0.75 4.36 4.03 1z99A16 GLN 3 HB2 -0.09 0.02 0.08 -0.04 2.15 2.12 1z99A16 GLN 3 HB3 -0.07 -0.06 0.05 -0.04 2.02 1.89 1z99A16 GLN 3 HG2 -0.06 0.01 -0.08 -0.04 2.40 2.23 1z99A16 GLN 3 HG3 -0.09 0.01 0.01 -0.04 2.39 2.28 1z99A16 GLN 3 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 1z99A16 GLN 3 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1z99A16 CYS 4 H -0.06 0.17 -0.16 -0.55 8.50 7.90 1z99A16 CYS 4 HA 0.05 -0.07 0.40 -0.75 4.58 4.21 1z99A16 CYS 4 HB2 0.01 0.09 0.21 -0.04 2.97 3.24 1z99A16 CYS 4 HB3 0.14 0.43 0.01 -0.04 2.97 3.50 1z99A16 HIS 5 H 0.07 0.44 -0.06 -0.55 8.41 8.32 1z99A16 HIS 5 HA -0.02 0.16 0.22 -0.75 4.63 4.24 1z99A16 HIS 5 HB2 -0.04 0.02 0.05 -0.04 3.26 3.25 1z99A16 HIS 5 HB3 -0.01 -0.05 -0.02 -0.04 3.20 3.08 1z99A16 HIS 5 HD2 -0.10 0.25 0.11 -0.04 6.97 7.19 1z99A16 HIS 5 HE1 -0.05 -0.05 -0.02 -0.04 7.75 7.59 1z99A16 LYS 6 H 0.00 0.44 -0.32 -0.55 8.42 7.99 1z99A16 LYS 6 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 1z99A16 LYS 6 HB2 -0.07 0.10 0.23 -0.04 1.87 2.10 1z99A16 LYS 6 HB3 -0.08 0.03 0.13 -0.04 1.79 1.82 1z99A16 LYS 6 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.34 1z99A16 LYS 6 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.44 1z99A16 LYS 6 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1z99A16 LYS 6 HD3 -0.07 0.02 -0.05 -0.04 1.68 1.54 1z99A16 LYS 6 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1z99A16 LYS 6 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.89 1z99A16 LYS 7 H -0.11 0.43 -0.05 -0.55 8.42 8.14 1z99A16 LYS 7 HA -0.12 0.07 0.58 -0.75 4.32 4.09 1z99A16 LYS 7 HB2 -0.55 0.03 0.13 -0.04 1.87 1.45 1z99A16 LYS 7 HB3 -0.74 -0.06 0.00 -0.04 1.79 0.94 1z99A16 LYS 7 HG2 -0.73 -0.04 0.07 -0.04 1.46 0.73 1z99A16 LYS 7 HG3 -0.25 0.00 0.11 -0.04 1.46 1.27 1z99A16 LYS 7 HD2 -0.34 -0.02 0.01 -0.04 1.69 1.31 1z99A16 LYS 7 HD3 -0.90 0.02 0.00 -0.04 1.68 0.75 1z99A16 LYS 7 HE2 -0.37 -0.00 0.02 -0.04 2.99 2.59 1z99A16 LYS 7 HE3 -0.17 -0.03 0.01 -0.04 2.99 2.76 1z99A16 GLY 8 H 0.03 0.42 -0.70 -0.55 8.43 7.64 1z99A16 GLY 8 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 1z99A16 GLY 8 HA3 0.11 0.02 0.75 -0.51 4.01 4.38 1z99A16 GLY 9 H 0.19 0.38 -0.11 -0.55 8.43 8.34 1z99A16 GLY 9 HA2 0.20 0.36 0.25 -0.51 4.01 4.31 1z99A16 GLY 9 HA3 0.38 -0.17 -0.20 -0.51 4.01 3.50 1z99A16 HIS 10 H 0.05 0.49 0.25 -0.55 8.41 8.65 1z99A16 HIS 10 HA 0.06 0.14 0.65 -0.75 4.63 4.73 1z99A16 HIS 10 HB2 -0.02 0.15 0.21 -0.04 3.26 3.56 1z99A16 HIS 10 HB3 -0.63 -0.07 0.17 -0.04 3.20 2.64 1z99A16 HIS 10 HD2 0.05 0.07 0.02 -0.04 6.97 7.06 1z99A16 HIS 10 HE1 0.08 -0.03 -0.00 -0.04 7.75 7.75 1z99A16 CYS 11 H -1.06 0.14 0.02 -0.55 8.50 7.05 1z99A16 CYS 11 HA -0.06 0.09 0.56 -0.75 4.58 4.41 1z99A16 CYS 11 HB2 0.03 -0.01 -0.17 -0.04 2.97 2.78 1z99A16 CYS 11 HB3 0.07 -0.04 -0.01 -0.04 2.97 2.95 1z99A16 PHE 12 H 0.16 0.75 0.27 -0.55 8.34 8.97 1z99A16 PHE 12 HA 0.31 0.20 0.79 -0.75 4.62 5.15 1z99A16 PHE 12 HB2 0.03 -0.05 -0.17 -0.04 3.15 2.93 1z99A16 PHE 12 HB3 0.02 0.07 0.01 -0.04 3.06 3.11 1z99A16 PHE 12 HD2 0.06 0.02 -0.06 -0.04 7.28 7.26 1z99A16 PHE 12 HE2 0.02 0.09 -0.09 -0.04 7.38 7.35 1z99A16 PHE 12 HZ 0.08 0.09 0.03 -0.04 7.32 7.48 1z99A16 PRO 13 HA -1.23 0.08 0.51 -0.51 4.44 3.29 1z99A16 PRO 13 HB2 -0.74 -0.11 -0.01 -0.04 2.28 1.38 1z99A16 PRO 13 HB3 -2.39 0.10 0.10 -0.04 2.02 -0.22 1z99A16 PRO 13 HG2 -0.32 0.02 0.01 -0.04 2.03 1.69 1z99A16 PRO 13 HG3 -0.54 0.10 0.05 -0.04 2.03 1.60 1z99A16 PRO 13 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 1z99A16 PRO 13 HD3 0.17 0.19 0.19 -0.04 3.65 4.16 1z99A16 LYS 14 H -0.37 0.34 0.24 -0.55 8.42 8.08 1z99A16 LYS 14 HA -0.07 0.07 0.41 -0.75 4.32 3.97 1z99A16 LYS 14 HB2 -0.06 0.17 0.06 -0.04 1.87 2.00 1z99A16 LYS 14 HB3 -0.18 -0.03 0.20 -0.04 1.79 1.74 1z99A16 LYS 14 HG2 -0.06 0.01 -0.03 -0.04 1.46 1.34 1z99A16 LYS 14 HG3 -0.07 -0.02 -0.23 -0.04 1.46 1.09 1z99A16 LYS 14 HD2 0.02 0.08 -0.01 -0.04 1.69 1.73 1z99A16 LYS 14 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1z99A16 LYS 14 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 1z99A16 LYS 14 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1z99A16 GLU 15 H -0.29 0.08 -0.21 -0.55 8.60 7.64 1z99A16 GLU 15 HA -0.11 0.11 0.16 -0.75 4.29 3.70 1z99A16 GLU 15 HB2 -0.11 0.05 0.06 -0.04 2.09 2.05 1z99A16 GLU 15 HB3 -0.15 -0.00 0.06 -0.04 1.99 1.86 1z99A16 GLU 15 HG2 -0.29 -0.04 -0.01 -0.04 2.34 1.96 1z99A16 GLU 15 HG3 -0.23 0.03 -0.21 -0.04 2.34 1.90 1z99A16 LYS 16 H -0.18 0.29 -0.72 -0.55 8.42 7.27 1z99A16 LYS 16 HA -0.11 0.07 0.51 -0.75 4.32 4.03 1z99A16 LYS 16 HB2 -0.14 -0.03 -0.02 -0.04 1.87 1.63 1z99A16 LYS 16 HB3 -0.13 -0.08 0.02 -0.04 1.79 1.56 1z99A16 LYS 16 HG2 0.04 -0.10 -0.18 -0.04 1.46 1.17 1z99A16 LYS 16 HG3 -0.06 0.04 -0.22 -0.04 1.46 1.19 1z99A16 LYS 16 HD2 -0.09 -0.11 -0.34 -0.04 1.69 1.11 1z99A16 LYS 16 HD3 -0.16 0.11 -0.73 -0.04 1.68 0.86 1z99A16 LYS 16 HE2 -0.98 -0.05 -0.16 -0.04 2.99 1.75 1z99A16 LYS 16 HE3 -0.51 -0.03 -0.21 -0.04 2.99 2.21 1z99A16 ILE 17 H -0.08 0.38 -0.31 -0.55 8.25 7.69 1z99A16 ILE 17 HA -0.05 0.03 0.32 -0.75 4.18 3.73 1z99A16 ILE 17 HB -0.06 0.04 -0.33 -0.04 1.89 1.50 1z99A16 ILE 17 HG12 -0.05 0.17 0.06 -0.04 1.49 1.63 1z99A16 ILE 17 HG13 -0.04 -0.05 -0.05 -0.04 1.21 1.03 1z99A16 ILE 17 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.79 1z99A16 ILE 17 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1z99A16 CYS 18 H -0.04 0.04 -0.07 -0.55 8.50 7.89 1z99A16 CYS 18 HA -0.08 0.11 0.70 -0.75 4.58 4.56 1z99A16 CYS 18 HB2 -0.01 -0.08 -0.05 -0.04 2.97 2.79 1z99A16 CYS 18 HB3 -0.04 0.03 -0.21 -0.04 2.97 2.70 1z99A16 LEU 19 H -0.05 0.34 0.29 -0.55 8.37 8.40 1z99A16 LEU 19 HA -0.03 -0.07 0.35 -0.75 4.35 3.85 1z99A16 LEU 19 HB2 -0.04 0.08 -0.24 -0.04 1.64 1.40 1z99A16 LEU 19 HB3 -0.03 0.05 -0.02 -0.04 1.64 1.61 1z99A16 LEU 19 HG -0.02 -0.07 0.08 -0.04 1.64 1.59 1z99A16 LEU 19 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1z99A16 LEU 19 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1z99A16 PRO 20 HA -0.01 0.13 0.38 -0.51 4.44 4.43 1z99A16 PRO 20 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 1z99A16 PRO 20 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1z99A16 PRO 20 HG2 0.00 -0.06 0.05 -0.04 2.03 1.98 1z99A16 PRO 20 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1z99A16 PRO 20 HD2 -0.01 0.12 0.54 -0.04 3.68 4.28 1z99A16 PRO 20 HD3 -0.01 0.12 0.10 -0.04 3.65 3.81 1z99A16 PRO 21 HA -0.03 0.08 0.20 -0.51 4.44 4.17 1z99A16 PRO 21 HB2 -0.00 0.08 0.20 -0.04 2.28 2.51 1z99A16 PRO 21 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1z99A16 PRO 21 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 1z99A16 PRO 21 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 1z99A16 PRO 21 HD2 -0.00 0.11 0.12 -0.04 3.68 3.87 1z99A16 PRO 21 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 1z99A16 SER 22 H -0.01 0.49 0.15 -0.55 8.46 8.55 1z99A16 SER 22 HA 0.04 0.22 0.71 -0.75 4.49 4.71 1z99A16 SER 22 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 1z99A16 SER 22 HB3 0.05 0.04 0.00 -0.04 3.93 3.98 1z99A16 SER 23 H 0.00 0.20 0.14 -0.55 8.46 8.25 1z99A16 SER 23 HA 0.10 0.16 0.56 -0.75 4.49 4.56 1z99A16 SER 23 HB2 -0.05 0.11 0.02 -0.04 3.95 3.99 1z99A16 SER 23 HB3 -0.05 -0.34 0.15 -0.04 3.93 3.65 1z99A16 ASP 24 H -0.09 -0.01 -0.59 -0.55 8.40 7.16 1z99A16 ASP 24 HA -0.33 0.17 0.52 -0.75 4.63 4.24 1z99A16 ASP 24 HB2 -0.08 0.02 -0.14 -0.04 2.71 2.48 1z99A16 ASP 24 HB3 -0.05 -0.00 0.05 -0.04 2.70 2.66 1z99A16 PHE 25 H -1.05 0.56 -0.18 -0.55 8.34 7.11 1z99A16 PHE 25 HA 0.03 0.13 -0.01 -0.75 4.62 4.02 1z99A16 PHE 25 HB2 0.02 0.02 0.13 -0.04 3.15 3.28 1z99A16 PHE 25 HB3 0.03 0.08 0.00 -0.04 3.06 3.13 1z99A16 PHE 25 HD2 0.04 -0.03 -0.07 -0.04 7.28 7.18 1z99A16 PHE 25 HE2 0.04 -0.09 -0.17 -0.04 7.38 7.13 1z99A16 PHE 25 HZ 0.05 -0.09 -0.30 -0.04 7.32 6.93 1z99A16 GLY 26 H 0.07 0.61 0.18 -0.55 8.43 8.75 1z99A16 GLY 26 HA2 0.08 -0.02 0.26 -0.51 4.01 3.82 1z99A16 GLY 26 HA3 0.09 0.01 0.38 -0.51 4.01 3.97 1z99A16 LYS 27 H 0.21 -0.00 -0.75 -0.55 8.42 7.33 1z99A16 LYS 27 HA 0.22 -0.21 0.25 -0.75 4.32 3.83 1z99A16 LYS 27 HB2 0.16 -0.19 -0.08 -0.04 1.87 1.71 1z99A16 LYS 27 HB3 0.15 0.03 -0.17 -0.04 1.79 1.75 1z99A16 LYS 27 HG2 0.10 0.06 0.05 -0.04 1.46 1.64 1z99A16 LYS 27 HG3 0.10 0.04 -0.21 -0.04 1.46 1.34 1z99A16 LYS 27 HD2 0.12 -0.10 -0.25 -0.04 1.69 1.41 1z99A16 LYS 27 HD3 0.17 0.09 -0.38 -0.04 1.68 1.52 1z99A16 LYS 27 HE2 0.13 -0.03 -0.23 -0.04 2.99 2.81 1z99A16 LYS 27 HE3 0.09 -0.10 -0.14 -0.04 2.99 2.80 1z99A16 MET 28 H 0.18 -0.06 -0.15 -0.55 8.47 7.90 1z99A16 MET 28 HA 0.04 0.28 0.65 -0.75 4.52 4.73 1z99A16 MET 28 HB2 0.13 -0.07 0.06 -0.04 2.15 2.24 1z99A16 MET 28 HB3 -0.01 -0.07 -0.06 -0.04 2.03 1.85 1z99A16 MET 28 HG2 -0.13 0.21 -0.27 -0.04 2.63 2.40 1z99A16 MET 28 HG3 -0.20 0.00 -0.10 -0.04 2.56 2.21 1z99A16 MET 28 HE3 -0.11 0.01 -0.00 -0.04 2.10 1.95 1z99A16 ASP 29 H 0.04 0.12 0.08 -0.55 8.40 8.09 1z99A16 ASP 29 HA 0.01 0.11 0.21 -0.75 4.63 4.20 1z99A16 ASP 29 HB2 -0.02 -0.23 0.14 -0.04 2.71 2.56 1z99A16 ASP 29 HB3 0.01 0.11 0.04 -0.04 2.70 2.82 1z99A16 CYS 30 H 0.09 -0.02 -0.72 -0.55 8.50 7.30 1z99A16 CYS 30 HA 0.06 0.07 0.51 -0.75 4.58 4.47 1z99A16 CYS 30 HB2 0.14 -0.14 -0.18 -0.04 2.97 2.74 1z99A16 CYS 30 HB3 0.18 0.23 -0.34 -0.04 2.97 3.01 1z99A16 ARG 31 H 0.08 0.04 0.08 -0.55 8.46 8.11 1z99A16 ARG 31 HA 0.13 0.17 0.61 -0.75 4.34 4.50 1z99A16 ARG 31 HB2 0.14 -0.13 0.10 -0.04 1.90 1.98 1z99A16 ARG 31 HB3 0.03 0.10 0.11 -0.04 1.80 2.00 1z99A16 ARG 31 HG2 0.01 -0.00 0.06 -0.04 1.67 1.70 1z99A16 ARG 31 HG3 0.27 -0.13 -0.16 -0.04 1.67 1.61 1z99A16 ARG 31 HD2 -0.25 0.06 0.01 -0.04 3.22 2.99 1z99A16 ARG 31 HD3 -0.69 0.02 -0.05 -0.04 3.22 2.45 1z99A16 TRP 32 H 0.33 0.11 0.15 -0.55 7.97 8.01 1z99A16 TRP 32 HA 0.08 0.21 0.41 -0.75 4.62 4.56 1z99A16 TRP 32 HB2 0.05 0.05 0.13 -0.04 3.23 3.42 1z99A16 TRP 32 HB3 0.06 -0.09 0.16 -0.04 3.23 3.32 1z99A16 TRP 32 HD1 0.05 0.06 0.05 -0.04 7.22 7.35 1z99A16 TRP 32 HE1 0.03 0.01 -0.01 -0.04 10.20 10.19 1z99A16 TRP 32 HE3 0.03 -0.02 0.03 -0.04 7.59 7.59 1z99A16 TRP 32 HZ2 0.02 0.00 -0.00 -0.04 7.44 7.42 1z99A16 TRP 32 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.11 1z99A16 TRP 32 HH2 0.02 -0.00 0.00 -0.04 7.19 7.17 1z99A16 ARG 33 H 0.19 0.00 -0.06 -0.55 8.46 8.04 1z99A16 ARG 33 HA -0.01 0.13 0.43 -0.75 4.34 4.14 1z99A16 ARG 33 HB2 0.18 -0.06 0.08 -0.04 1.90 2.06 1z99A16 ARG 33 HB3 0.38 -0.01 -0.00 -0.04 1.80 2.12 1z99A16 ARG 33 HG2 -0.03 0.00 0.06 -0.04 1.67 1.67 1z99A16 ARG 33 HG3 -0.23 0.03 0.02 -0.04 1.67 1.45 1z99A16 ARG 33 HD2 -0.06 -0.03 0.03 -0.04 3.22 3.12 1z99A16 ARG 33 HD3 -0.02 0.01 0.02 -0.04 3.22 3.18 1z99A16 TRP 34 H 0.39 0.32 -0.69 -0.55 7.97 7.45 1z99A16 TRP 34 HA 0.06 -0.16 0.78 -0.75 4.62 4.55 1z99A16 TRP 34 HB2 0.06 -0.07 -0.01 -0.04 3.23 3.16 1z99A16 TRP 34 HB3 0.06 0.10 0.01 -0.04 3.23 3.36 1z99A16 TRP 34 HD1 0.01 -0.17 -0.46 -0.04 7.22 6.56 1z99A16 TRP 34 HE1 0.00 0.02 -0.07 -0.04 10.20 10.12 1z99A16 TRP 34 HE3 0.07 0.03 -0.44 -0.04 7.59 7.20 1z99A16 TRP 34 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.41 1z99A16 TRP 34 HZ3 0.09 0.07 -0.04 -0.04 7.13 7.21 1z99A16 TRP 34 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 1z99A16 LYS 35 H 0.26 0.68 0.29 -0.55 8.42 9.09 1z99A16 LYS 35 HA 0.17 0.19 0.40 -0.75 4.32 4.32 1z99A16 LYS 35 HB2 0.07 -0.10 0.05 -0.04 1.87 1.84 1z99A16 LYS 35 HB3 0.09 0.16 -0.12 -0.04 1.79 1.89 1z99A16 LYS 35 HG2 0.04 -0.11 -0.48 -0.04 1.46 0.86 1z99A16 LYS 35 HG3 0.11 -0.04 -0.34 -0.04 1.46 1.14 1z99A16 LYS 35 HD2 0.02 -0.00 -0.11 -0.04 1.69 1.55 1z99A16 LYS 35 HD3 0.02 0.04 -0.09 -0.04 1.68 1.61 1z99A16 LYS 35 HE2 -0.04 0.10 0.13 -0.04 2.99 3.14 1z99A16 LYS 35 HE3 0.01 -0.10 -0.12 -0.04 2.99 2.74 1z99A16 CYS 36 H 0.06 0.33 0.11 -0.55 8.50 8.45 1z99A16 CYS 36 HA -0.00 0.02 0.53 -0.75 4.58 4.37 1z99A16 CYS 36 HB2 0.13 0.05 -0.15 -0.04 2.97 2.96 1z99A16 CYS 36 HB3 0.33 -0.09 -0.07 -0.04 2.97 3.09 1z99A16 CYS 37 H 0.01 0.33 0.12 -0.55 8.50 8.41 1z99A16 CYS 37 HA -0.68 0.46 0.60 -0.75 4.58 4.21 1z99A16 CYS 37 HB2 0.12 -0.08 -0.32 -0.04 2.97 2.65 1z99A16 CYS 37 HB3 0.21 0.01 -0.31 -0.04 2.97 2.84 1z99A16 LYS 38 H -0.01 0.15 0.01 -0.55 8.42 8.02 1z99A16 LYS 38 HA 0.20 0.19 -0.23 -0.75 4.32 3.72 1z99A16 LYS 38 HB2 0.09 -0.08 0.13 -0.04 1.87 1.97 1z99A16 LYS 38 HB3 0.11 0.08 0.08 -0.04 1.79 2.02 1z99A16 LYS 38 HG2 0.25 0.08 -0.02 -0.04 1.46 1.73 1z99A16 LYS 38 HG3 0.27 -0.06 0.09 -0.04 1.46 1.71 1z99A16 LYS 38 HD2 0.10 -0.01 0.06 -0.04 1.69 1.80 1z99A16 LYS 38 HD3 0.14 0.19 0.12 -0.04 1.68 2.10 1z99A16 LYS 38 HE2 0.14 -0.04 0.04 -0.04 2.99 3.10 1z99A16 LYS 38 HE3 0.08 -0.05 0.04 -0.04 2.99 3.01 1z99A16 LYS 39 H 0.10 0.12 -0.06 -0.55 8.42 8.02 1z99A16 LYS 39 HA 0.25 0.03 0.23 -0.75 4.32 4.07 1z99A16 LYS 39 HB2 0.17 0.19 -0.12 -0.04 1.87 2.07 1z99A16 LYS 39 HB3 0.09 -0.03 0.17 -0.04 1.79 1.98 1z99A16 LYS 39 HG2 0.11 -0.05 -0.04 -0.04 1.46 1.44 1z99A16 LYS 39 HG3 0.30 0.03 0.13 -0.04 1.46 1.89 1z99A16 LYS 39 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 1z99A16 LYS 39 HD3 0.08 -0.03 0.01 -0.04 1.68 1.69 1z99A16 LYS 39 HE2 0.15 -0.03 0.01 -0.04 2.99 3.08 1z99A16 LYS 39 HE3 0.18 0.10 0.02 -0.04 2.99 3.25 1z99A16 GLY 40 H -0.01 0.17 0.02 -0.55 8.43 8.06 1z99A16 GLY 40 HA2 -0.08 -0.00 0.22 -0.51 4.01 3.63 1z99A16 GLY 40 HA3 -0.02 0.23 0.76 -0.51 4.01 4.46 1z99A16 SER 41 H -0.06 0.13 0.09 -0.55 8.46 8.07 1z99A16 SER 41 HA -0.05 0.28 0.86 -0.75 4.49 4.83 1z99A16 SER 41 HB2 -0.07 0.14 0.12 -0.04 3.95 4.09 1z99A16 SER 41 HB3 -0.11 -0.01 0.03 -0.04 3.93 3.81 1z99A16 GLY 42 H -0.06 0.07 0.10 -0.55 8.43 8.00 1z99A16 GLY 42 HA2 -0.03 0.17 0.43 -0.51 4.01 4.07 1z99A16 GLY 42 HA3 -0.03 0.05 0.22 -0.51 4.01 3.73