============================================================================= 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 -10.306 -9.298 -6.248 -99.200 -91.000 HIS 5 0.900 -4.692 -9.335 -4.296 -99.200 -91.000 HIS 10 0.900 -3.023 -8.712 2.154 -99.200 -91.000 PHE 12 1.000 0.174 -4.172 4.099 -99.200 -91.000 PHE 25 1.000 1.892 0.150 -4.872 -99.200 -91.000 TRP 32 1.040 -7.675 10.844 -0.399 -99.200 -91.000 TRP6 32 1.020 -9.368 12.540 -0.434 -99.200 -91.000 TRP 34 1.040 -6.346 3.175 6.190 -99.200 -91.000 TRP6 34 1.020 -5.826 1.179 7.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z99A3 TYR 1 HA -0.19 0.03 0.24 -0.75 4.56 3.89 1z99A3 TYR 1 HB2 -1.04 0.01 -0.05 -0.04 3.06 1.94 1z99A3 TYR 1 HB3 -0.34 0.05 0.06 -0.04 2.98 2.70 1z99A3 TYR 1 HD2 -0.24 0.02 -0.02 -0.04 7.15 6.87 1z99A3 TYR 1 HE2 -0.08 0.03 0.02 -0.04 6.85 6.78 1z99A3 LYS 2 H -0.91 0.25 0.10 -0.55 8.42 7.31 1z99A3 LYS 2 HA -0.00 0.05 -0.01 -0.75 4.32 3.60 1z99A3 LYS 2 HB2 -0.42 0.05 0.14 -0.04 1.87 1.59 1z99A3 LYS 2 HB3 -0.18 0.01 0.07 -0.04 1.79 1.65 1z99A3 LYS 2 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1z99A3 LYS 2 HG3 0.08 0.02 0.01 -0.04 1.46 1.53 1z99A3 LYS 2 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1z99A3 LYS 2 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 1z99A3 LYS 2 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1z99A3 LYS 2 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 1z99A3 GLN 3 H -0.12 0.17 -0.02 -0.55 8.47 7.95 1z99A3 GLN 3 HA -0.05 0.10 0.31 -0.75 4.36 3.96 1z99A3 GLN 3 HB2 -0.07 0.04 0.06 -0.04 2.15 2.14 1z99A3 GLN 3 HB3 -0.05 -0.08 -0.03 -0.04 2.02 1.82 1z99A3 GLN 3 HG2 -0.06 0.02 -0.11 -0.04 2.40 2.21 1z99A3 GLN 3 HG3 -0.09 0.01 0.02 -0.04 2.39 2.28 1z99A3 GLN 3 HE21 -0.06 0.05 -0.03 -0.04 6.97 6.89 1z99A3 GLN 3 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 1z99A3 CYS 4 H 0.02 0.37 -0.09 -0.55 8.50 8.25 1z99A3 CYS 4 HA 0.10 -0.03 0.49 -0.75 4.58 4.39 1z99A3 CYS 4 HB2 0.10 0.16 0.20 -0.04 2.97 3.39 1z99A3 CYS 4 HB3 0.17 0.36 -0.12 -0.04 2.97 3.35 1z99A3 HIS 5 H 0.27 0.37 -0.10 -0.55 8.41 8.41 1z99A3 HIS 5 HA 0.04 0.06 0.27 -0.75 4.63 4.25 1z99A3 HIS 5 HB2 0.09 0.03 -0.04 -0.04 3.26 3.30 1z99A3 HIS 5 HB3 0.05 -0.02 -0.01 -0.04 3.20 3.18 1z99A3 HIS 5 HD2 -0.01 0.08 0.07 -0.04 6.97 7.06 1z99A3 HIS 5 HE1 -0.13 -0.03 -0.02 -0.04 7.75 7.54 1z99A3 LYS 6 H 0.08 0.41 -0.45 -0.55 8.42 7.90 1z99A3 LYS 6 HA 0.03 -0.01 0.34 -0.75 4.32 3.93 1z99A3 LYS 6 HB2 -0.02 0.01 0.17 -0.04 1.87 2.00 1z99A3 LYS 6 HB3 -0.06 0.05 0.06 -0.04 1.79 1.80 1z99A3 LYS 6 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.35 1z99A3 LYS 6 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.48 1z99A3 LYS 6 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1z99A3 LYS 6 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 1z99A3 LYS 6 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.81 1z99A3 LYS 6 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.84 1z99A3 LYS 7 H 0.00 0.40 -0.21 -0.55 8.42 8.06 1z99A3 LYS 7 HA 0.02 0.17 0.81 -0.75 4.32 4.56 1z99A3 LYS 7 HB2 -0.31 0.01 0.08 -0.04 1.87 1.61 1z99A3 LYS 7 HB3 0.15 -0.06 0.07 -0.04 1.79 1.91 1z99A3 LYS 7 HG2 0.03 0.02 0.12 -0.04 1.46 1.59 1z99A3 LYS 7 HG3 -0.12 0.00 -0.01 -0.04 1.46 1.29 1z99A3 LYS 7 HD2 0.29 -0.02 0.03 -0.04 1.69 1.94 1z99A3 LYS 7 HD3 0.07 0.01 0.01 -0.04 1.68 1.73 1z99A3 LYS 7 HE2 -0.76 -0.01 -0.02 -0.04 2.99 2.16 1z99A3 LYS 7 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.81 1z99A3 GLY 8 H 0.07 0.47 -0.40 -0.55 8.43 8.02 1z99A3 GLY 8 HA2 0.00 0.06 0.29 -0.51 4.01 3.85 1z99A3 GLY 8 HA3 0.06 0.06 0.48 -0.51 4.01 4.11 1z99A3 GLY 9 H 0.17 0.40 -0.26 -0.55 8.43 8.20 1z99A3 GLY 9 HA2 0.16 0.04 -0.11 -0.51 4.01 3.59 1z99A3 GLY 9 HA3 0.26 -0.04 0.02 -0.51 4.01 3.75 1z99A3 HIS 10 H 0.01 0.35 0.23 -0.55 8.41 8.45 1z99A3 HIS 10 HA -0.02 0.17 0.76 -0.75 4.63 4.79 1z99A3 HIS 10 HB2 0.05 0.04 0.20 -0.04 3.26 3.51 1z99A3 HIS 10 HB3 -0.55 -0.09 0.22 -0.04 3.20 2.73 1z99A3 HIS 10 HD2 0.06 0.03 -0.00 -0.04 6.97 7.01 1z99A3 HIS 10 HE1 0.08 -0.02 0.01 -0.04 7.75 7.78 1z99A3 CYS 11 H -1.02 0.17 0.05 -0.55 8.50 7.15 1z99A3 CYS 11 HA -0.11 0.07 0.53 -0.75 4.58 4.33 1z99A3 CYS 11 HB2 -0.00 -0.02 -0.14 -0.04 2.97 2.77 1z99A3 CYS 11 HB3 0.02 -0.02 0.01 -0.04 2.97 2.94 1z99A3 PHE 12 H 0.11 0.72 0.19 -0.55 8.34 8.80 1z99A3 PHE 12 HA 0.34 0.18 0.72 -0.75 4.62 5.10 1z99A3 PHE 12 HB2 0.04 -0.01 -0.22 -0.04 3.15 2.91 1z99A3 PHE 12 HB3 0.03 0.09 0.00 -0.04 3.06 3.13 1z99A3 PHE 12 HD2 0.06 0.06 -0.06 -0.04 7.28 7.30 1z99A3 PHE 12 HE2 -0.03 0.05 0.00 -0.04 7.38 7.37 1z99A3 PHE 12 HZ -0.04 0.02 0.09 -0.04 7.32 7.36 1z99A3 PRO 13 HA -1.02 0.06 0.51 -0.51 4.44 3.48 1z99A3 PRO 13 HB2 -0.76 -0.06 0.04 -0.04 2.28 1.45 1z99A3 PRO 13 HB3 -2.37 0.08 0.09 -0.04 2.02 -0.22 1z99A3 PRO 13 HG2 -0.28 -0.02 0.02 -0.04 2.03 1.71 1z99A3 PRO 13 HG3 -0.41 0.10 0.05 -0.04 2.03 1.73 1z99A3 PRO 13 HD2 0.08 0.14 0.17 -0.04 3.68 4.03 1z99A3 PRO 13 HD3 0.20 0.18 0.17 -0.04 3.65 4.16 1z99A3 LYS 14 H -0.38 0.22 0.23 -0.55 8.42 7.93 1z99A3 LYS 14 HA -0.07 0.11 0.48 -0.75 4.32 4.09 1z99A3 LYS 14 HB2 -0.06 0.17 0.14 -0.04 1.87 2.08 1z99A3 LYS 14 HB3 -0.16 -0.06 0.21 -0.04 1.79 1.74 1z99A3 LYS 14 HG2 -0.06 0.01 -0.00 -0.04 1.46 1.36 1z99A3 LYS 14 HG3 -0.07 -0.02 -0.19 -0.04 1.46 1.14 1z99A3 LYS 14 HD2 -0.00 0.07 0.01 -0.04 1.69 1.73 1z99A3 LYS 14 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 1z99A3 LYS 14 HE2 -0.03 -0.06 0.06 -0.04 2.99 2.92 1z99A3 LYS 14 HE3 -0.02 -0.01 0.07 -0.04 2.99 2.99 1z99A3 GLU 15 H -0.26 0.03 -0.17 -0.55 8.60 7.65 1z99A3 GLU 15 HA -0.11 0.09 0.18 -0.75 4.29 3.70 1z99A3 GLU 15 HB2 -0.12 0.05 0.05 -0.04 2.09 2.04 1z99A3 GLU 15 HB3 -0.17 -0.02 0.07 -0.04 1.99 1.83 1z99A3 GLU 15 HG2 -0.27 -0.12 -0.11 -0.04 2.34 1.81 1z99A3 GLU 15 HG3 -0.15 0.07 -0.22 -0.04 2.34 2.00 1z99A3 LYS 16 H -0.16 0.31 -0.61 -0.55 8.42 7.40 1z99A3 LYS 16 HA -0.10 0.03 0.39 -0.75 4.32 3.89 1z99A3 LYS 16 HB2 -0.12 -0.02 0.01 -0.04 1.87 1.69 1z99A3 LYS 16 HB3 -0.09 -0.11 0.03 -0.04 1.79 1.59 1z99A3 LYS 16 HG2 0.08 -0.12 -0.19 -0.04 1.46 1.19 1z99A3 LYS 16 HG3 -0.04 0.08 -0.27 -0.04 1.46 1.19 1z99A3 LYS 16 HD2 -0.04 -0.05 -0.43 -0.04 1.69 1.13 1z99A3 LYS 16 HD3 -0.12 0.09 -0.54 -0.04 1.68 1.07 1z99A3 LYS 16 HE2 -0.33 -0.08 -0.17 -0.04 2.99 2.37 1z99A3 LYS 16 HE3 -0.34 0.01 -0.16 -0.04 2.99 2.46 1z99A3 ILE 17 H -0.07 0.36 -0.49 -0.55 8.25 7.49 1z99A3 ILE 17 HA -0.05 0.03 0.31 -0.75 4.18 3.71 1z99A3 ILE 17 HB -0.05 0.07 -0.27 -0.04 1.89 1.60 1z99A3 ILE 17 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.34 1z99A3 ILE 17 HG13 -0.05 0.18 -0.00 -0.04 1.21 1.29 1z99A3 ILE 17 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1z99A3 ILE 17 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.75 1z99A3 CYS 18 H -0.03 0.18 0.04 -0.55 8.50 8.13 1z99A3 CYS 18 HA -0.06 0.18 0.59 -0.75 4.58 4.53 1z99A3 CYS 18 HB2 -0.00 -0.02 -0.02 -0.04 2.97 2.89 1z99A3 CYS 18 HB3 -0.03 -0.06 -0.06 -0.04 2.97 2.78 1z99A3 LEU 19 H -0.04 0.30 0.16 -0.55 8.37 8.24 1z99A3 LEU 19 HA -0.02 0.05 0.41 -0.75 4.35 4.03 1z99A3 LEU 19 HB2 -0.03 0.09 -0.19 -0.04 1.64 1.47 1z99A3 LEU 19 HB3 -0.02 0.00 -0.07 -0.04 1.64 1.50 1z99A3 LEU 19 HG -0.02 -0.05 0.02 -0.04 1.64 1.55 1z99A3 LEU 19 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1z99A3 LEU 19 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77 1z99A3 PRO 20 HA -0.01 0.11 0.29 -0.51 4.44 4.32 1z99A3 PRO 20 HB2 -0.00 0.12 -0.08 -0.04 2.28 2.28 1z99A3 PRO 20 HB3 -0.01 0.02 0.07 -0.04 2.02 2.07 1z99A3 PRO 20 HG2 -0.00 0.06 -0.14 -0.04 2.03 1.91 1z99A3 PRO 20 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 1z99A3 PRO 20 HD2 -0.01 -0.07 0.11 -0.04 3.68 3.66 1z99A3 PRO 20 HD3 -0.01 0.11 0.20 -0.04 3.65 3.91 1z99A3 PRO 21 HA -0.01 0.12 0.45 -0.51 4.44 4.48 1z99A3 PRO 21 HB2 0.00 0.07 0.12 -0.04 2.28 2.43 1z99A3 PRO 21 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1z99A3 PRO 21 HG2 0.00 0.04 0.16 -0.04 2.03 2.19 1z99A3 PRO 21 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1z99A3 PRO 21 HD2 -0.00 0.10 0.15 -0.04 3.68 3.88 1z99A3 PRO 21 HD3 -0.01 0.10 0.17 -0.04 3.65 3.87 1z99A3 SER 22 H -0.01 0.17 0.18 -0.55 8.46 8.25 1z99A3 SER 22 HA 0.03 0.17 0.54 -0.75 4.49 4.48 1z99A3 SER 22 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 1z99A3 SER 22 HB3 0.04 0.01 0.01 -0.04 3.93 3.94 1z99A3 SER 23 H -0.01 0.26 0.14 -0.55 8.46 8.30 1z99A3 SER 23 HA 0.04 0.11 0.40 -0.75 4.49 4.28 1z99A3 SER 23 HB2 -0.09 -0.17 0.08 -0.04 3.95 3.73 1z99A3 SER 23 HB3 0.03 0.05 0.15 -0.04 3.93 4.12 1z99A3 ASP 24 H -0.10 0.02 -0.46 -0.55 8.40 7.31 1z99A3 ASP 24 HA -0.37 0.23 0.84 -0.75 4.63 4.58 1z99A3 ASP 24 HB2 -0.08 -0.02 0.11 -0.04 2.71 2.67 1z99A3 ASP 24 HB3 -0.06 -0.01 0.14 -0.04 2.70 2.73 1z99A3 PHE 25 H -0.97 0.45 -0.25 -0.55 8.34 7.02 1z99A3 PHE 25 HA 0.03 0.13 0.40 -0.75 4.62 4.43 1z99A3 PHE 25 HB2 0.03 -0.02 -0.05 -0.04 3.15 3.07 1z99A3 PHE 25 HB3 0.03 0.04 0.03 -0.04 3.06 3.13 1z99A3 PHE 25 HD2 0.04 -0.05 -0.09 -0.04 7.28 7.13 1z99A3 PHE 25 HE2 0.04 -0.07 -0.08 -0.04 7.38 7.23 1z99A3 PHE 25 HZ 0.04 -0.10 -0.10 -0.04 7.32 7.12 1z99A3 GLY 26 H 0.34 0.05 -0.26 -0.55 8.43 8.01 1z99A3 GLY 26 HA2 0.11 0.09 0.32 -0.51 4.01 4.02 1z99A3 GLY 26 HA3 0.16 0.03 0.40 -0.51 4.01 4.09 1z99A3 LYS 27 H 0.18 0.34 0.17 -0.55 8.42 8.56 1z99A3 LYS 27 HA 0.25 -0.05 0.38 -0.75 4.32 4.14 1z99A3 LYS 27 HB2 0.18 -0.07 0.02 -0.04 1.87 1.96 1z99A3 LYS 27 HB3 0.18 0.19 0.00 -0.04 1.79 2.12 1z99A3 LYS 27 HG2 0.21 0.19 0.01 -0.04 1.46 1.82 1z99A3 LYS 27 HG3 0.13 -0.13 -0.01 -0.04 1.46 1.41 1z99A3 LYS 27 HD2 0.07 0.01 -0.36 -0.04 1.69 1.36 1z99A3 LYS 27 HD3 0.12 -0.11 -0.31 -0.04 1.68 1.33 1z99A3 LYS 27 HE2 0.17 0.02 -0.46 -0.04 2.99 2.68 1z99A3 LYS 27 HE3 0.03 -0.11 -0.10 -0.04 2.99 2.77 1z99A3 MET 28 H 0.18 0.03 -0.11 -0.55 8.47 8.02 1z99A3 MET 28 HA 0.01 0.27 0.79 -0.75 4.52 4.84 1z99A3 MET 28 HB2 0.16 -0.05 0.03 -0.04 2.15 2.24 1z99A3 MET 28 HB3 -0.00 -0.03 -0.28 -0.04 2.03 1.67 1z99A3 MET 28 HG2 -0.12 -0.06 -0.36 -0.04 2.63 2.05 1z99A3 MET 28 HG3 -0.28 0.05 -0.06 -0.04 2.56 2.22 1z99A3 MET 28 HE3 -0.85 -0.01 -0.04 -0.04 2.10 1.16 1z99A3 ASP 29 H 0.04 0.12 0.04 -0.55 8.40 8.06 1z99A3 ASP 29 HA -0.03 0.12 0.29 -0.75 4.63 4.26 1z99A3 ASP 29 HB2 -0.01 -0.25 0.11 -0.04 2.71 2.51 1z99A3 ASP 29 HB3 -0.02 0.13 -0.00 -0.04 2.70 2.77 1z99A3 CYS 30 H 0.07 -0.11 -0.84 -0.55 8.50 7.07 1z99A3 CYS 30 HA 0.02 0.05 0.30 -0.75 4.58 4.19 1z99A3 CYS 30 HB2 0.16 0.39 -0.29 -0.04 2.97 3.19 1z99A3 CYS 30 HB3 0.14 -0.06 -0.02 -0.04 2.97 2.98 1z99A3 ARG 31 H -0.00 0.04 0.09 -0.55 8.46 8.04 1z99A3 ARG 31 HA 0.08 0.09 0.52 -0.75 4.34 4.28 1z99A3 ARG 31 HB2 0.17 -0.15 -0.08 -0.04 1.90 1.80 1z99A3 ARG 31 HB3 0.05 -0.01 0.12 -0.04 1.80 1.92 1z99A3 ARG 31 HG2 -0.19 0.07 0.08 -0.04 1.67 1.59 1z99A3 ARG 31 HG3 -0.33 -0.01 0.08 -0.04 1.67 1.36 1z99A3 ARG 31 HD2 -0.76 0.05 0.01 -0.04 3.22 2.47 1z99A3 ARG 31 HD3 -1.28 -0.03 -0.01 -0.04 3.22 1.85 1z99A3 TRP 32 H 0.32 0.08 0.15 -0.55 7.97 7.98 1z99A3 TRP 32 HA 0.07 0.19 0.51 -0.75 4.62 4.64 1z99A3 TRP 32 HB2 0.04 0.05 0.12 -0.04 3.23 3.40 1z99A3 TRP 32 HB3 0.05 -0.09 0.17 -0.04 3.23 3.32 1z99A3 TRP 32 HD1 0.05 0.07 -0.01 -0.04 7.22 7.29 1z99A3 TRP 32 HE1 0.03 0.01 -0.03 -0.04 10.20 10.18 1z99A3 TRP 32 HE3 0.03 -0.02 0.02 -0.04 7.59 7.58 1z99A3 TRP 32 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.42 1z99A3 TRP 32 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.11 1z99A3 TRP 32 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.16 1z99A3 ARG 33 H 0.22 0.00 -0.01 -0.55 8.46 8.12 1z99A3 ARG 33 HA -0.01 0.14 0.34 -0.75 4.34 4.05 1z99A3 ARG 33 HB2 -0.05 -0.01 0.09 -0.04 1.90 1.89 1z99A3 ARG 33 HB3 0.32 -0.03 0.03 -0.04 1.80 2.07 1z99A3 ARG 33 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.57 1z99A3 ARG 33 HG3 -0.08 0.04 0.08 -0.04 1.67 1.67 1z99A3 ARG 33 HD2 -0.07 0.01 0.02 -0.04 3.22 3.13 1z99A3 ARG 33 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.24 1z99A3 TRP 34 H 0.44 0.07 -0.66 -0.55 7.97 7.27 1z99A3 TRP 34 HA 0.05 -0.08 0.70 -0.75 4.62 4.54 1z99A3 TRP 34 HB2 0.06 -0.08 -0.01 -0.04 3.23 3.16 1z99A3 TRP 34 HB3 0.05 0.12 0.01 -0.04 3.23 3.37 1z99A3 TRP 34 HD1 0.02 -0.14 -0.21 -0.04 7.22 6.86 1z99A3 TRP 34 HE1 0.01 0.02 -0.05 -0.04 10.20 10.15 1z99A3 TRP 34 HE3 0.06 0.04 -0.49 -0.04 7.59 7.16 1z99A3 TRP 34 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.43 1z99A3 TRP 34 HZ3 0.10 0.07 -0.05 -0.04 7.13 7.21 1z99A3 TRP 34 HH2 0.05 0.03 -0.01 -0.04 7.19 7.22 1z99A3 LYS 35 H 0.27 0.53 0.28 -0.55 8.42 8.94 1z99A3 LYS 35 HA 0.17 0.22 0.89 -0.75 4.32 4.84 1z99A3 LYS 35 HB2 0.05 0.08 0.29 -0.04 1.87 2.25 1z99A3 LYS 35 HB3 0.08 0.02 -0.04 -0.04 1.79 1.81 1z99A3 LYS 35 HG2 0.03 -0.15 -0.42 -0.04 1.46 0.88 1z99A3 LYS 35 HG3 0.11 -0.06 -0.33 -0.04 1.46 1.13 1z99A3 LYS 35 HD2 -0.00 0.07 -0.00 -0.04 1.69 1.71 1z99A3 LYS 35 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1z99A3 LYS 35 HE2 -0.02 0.16 -0.08 -0.04 2.99 3.02 1z99A3 LYS 35 HE3 0.04 -0.05 -0.17 -0.04 2.99 2.77 1z99A3 CYS 36 H 0.02 0.45 0.26 -0.55 8.50 8.69 1z99A3 CYS 36 HA -0.09 -0.03 0.64 -0.75 4.58 4.34 1z99A3 CYS 36 HB2 0.14 -0.04 -0.18 -0.04 2.97 2.85 1z99A3 CYS 36 HB3 0.30 0.04 -0.06 -0.04 2.97 3.21 1z99A3 CYS 37 H -0.10 0.14 0.18 -0.55 8.50 8.17 1z99A3 CYS 37 HA -0.23 0.29 0.03 -0.75 4.58 3.91 1z99A3 CYS 37 HB2 0.30 -0.03 -0.17 -0.04 2.97 3.03 1z99A3 CYS 37 HB3 0.22 0.14 -0.20 -0.04 2.97 3.09 1z99A3 LYS 38 H 0.04 0.19 0.00 -0.55 8.42 8.10 1z99A3 LYS 38 HA 0.15 0.14 -0.21 -0.75 4.32 3.64 1z99A3 LYS 38 HB2 0.12 0.09 -0.02 -0.04 1.87 2.02 1z99A3 LYS 38 HB3 0.19 -0.01 -0.12 -0.04 1.79 1.81 1z99A3 LYS 38 HG2 0.12 0.02 0.05 -0.04 1.46 1.60 1z99A3 LYS 38 HG3 0.07 0.05 0.06 -0.04 1.46 1.60 1z99A3 LYS 38 HD2 0.07 0.01 0.07 -0.04 1.69 1.79 1z99A3 LYS 38 HD3 0.07 0.01 -0.01 -0.04 1.68 1.71 1z99A3 LYS 38 HE2 0.04 0.07 -0.31 -0.04 2.99 2.74 1z99A3 LYS 38 HE3 0.05 -0.06 -0.25 -0.04 2.99 2.69 1z99A3 LYS 39 H 0.31 0.44 0.19 -0.55 8.42 8.80 1z99A3 LYS 39 HA 0.31 -0.04 0.35 -0.75 4.32 4.18 1z99A3 LYS 39 HB2 0.19 0.05 0.05 -0.04 1.87 2.11 1z99A3 LYS 39 HB3 0.09 0.02 0.25 -0.04 1.79 2.11 1z99A3 LYS 39 HG2 0.12 -0.04 0.06 -0.04 1.46 1.57 1z99A3 LYS 39 HG3 0.10 -0.00 0.02 -0.04 1.46 1.54 1z99A3 LYS 39 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1z99A3 LYS 39 HD3 -0.01 0.01 -0.24 -0.04 1.68 1.40 1z99A3 LYS 39 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1z99A3 LYS 39 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1z99A3 GLY 40 H 0.06 0.53 0.24 -0.55 8.43 8.71 1z99A3 GLY 40 HA2 -0.01 0.07 0.57 -0.51 4.01 4.13 1z99A3 GLY 40 HA3 0.02 0.01 0.27 -0.51 4.01 3.79 1z99A3 SER 41 H -0.01 0.01 0.05 -0.55 8.46 7.97 1z99A3 SER 41 HA 0.00 0.10 0.73 -0.75 4.49 4.56 1z99A3 SER 41 HB2 -0.02 0.09 -0.41 -0.04 3.95 3.56 1z99A3 SER 41 HB3 -0.03 0.01 -0.23 -0.04 3.93 3.64 1z99A3 GLY 42 H -0.01 0.12 0.10 -0.55 8.43 8.09 1z99A3 GLY 42 HA2 0.00 0.16 0.40 -0.51 4.01 4.07 1z99A3 GLY 42 HA3 -0.00 0.06 0.23 -0.51 4.01 3.79