============================================================================= 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 -7.699 -9.539 -4.630 -99.200 -91.000 HIS 5 0.900 -3.920 -8.317 -2.613 -99.200 -91.000 HIS 10 0.900 -2.312 -8.494 2.326 -99.200 -91.000 PHE 12 1.000 0.104 -4.732 4.384 -99.200 -91.000 PHE 25 1.000 2.377 -0.641 -5.039 -99.200 -91.000 TRP 32 1.040 -7.844 11.273 -0.050 -99.200 -91.000 TRP6 32 1.020 -9.675 12.813 0.100 -99.200 -91.000 TRP 34 1.040 -6.455 2.221 6.021 -99.200 -91.000 TRP6 34 1.020 -5.919 0.112 7.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z99A15 TYR 1 HA 0.07 0.00 0.12 -0.75 4.56 4.00 1z99A15 TYR 1 HB2 -0.10 0.06 0.09 -0.04 3.06 3.06 1z99A15 TYR 1 HB3 -0.07 0.00 0.08 -0.04 2.98 2.96 1z99A15 TYR 1 HD2 -0.36 0.08 0.06 -0.04 7.15 6.89 1z99A15 TYR 1 HE2 -0.59 0.04 0.01 -0.04 6.85 6.27 1z99A15 LYS 2 H -1.09 0.09 0.10 -0.55 8.42 6.96 1z99A15 LYS 2 HA -0.52 0.04 0.24 -0.75 4.32 3.33 1z99A15 LYS 2 HB2 -0.06 0.17 0.10 -0.04 1.87 2.04 1z99A15 LYS 2 HB3 -0.09 -0.11 0.23 -0.04 1.79 1.78 1z99A15 LYS 2 HG2 0.09 -0.01 0.05 -0.04 1.46 1.55 1z99A15 LYS 2 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 1z99A15 LYS 2 HD2 0.07 0.03 0.03 -0.04 1.69 1.77 1z99A15 LYS 2 HD3 -0.01 0.01 0.04 -0.04 1.68 1.69 1z99A15 LYS 2 HE2 -0.10 -0.05 0.04 -0.04 2.99 2.84 1z99A15 LYS 2 HE3 -0.11 -0.01 0.04 -0.04 2.99 2.86 1z99A15 GLN 3 H -0.12 0.18 0.14 -0.55 8.47 8.13 1z99A15 GLN 3 HA -0.10 0.04 0.42 -0.75 4.36 3.97 1z99A15 GLN 3 HB2 -0.06 0.12 0.08 -0.04 2.15 2.26 1z99A15 GLN 3 HB3 -0.05 -0.07 0.03 -0.04 2.02 1.89 1z99A15 GLN 3 HG2 -0.04 0.05 0.06 -0.04 2.40 2.42 1z99A15 GLN 3 HG3 -0.06 0.02 0.07 -0.04 2.39 2.38 1z99A15 GLN 3 HE21 -0.04 0.03 0.04 -0.04 6.97 6.96 1z99A15 GLN 3 HE22 -0.04 0.01 0.05 -0.04 7.69 7.67 1z99A15 CYS 4 H -0.07 0.45 -0.26 -0.55 8.50 8.07 1z99A15 CYS 4 HA 0.02 -0.05 0.36 -0.75 4.58 4.15 1z99A15 CYS 4 HB2 0.04 -0.16 -0.12 -0.04 2.97 2.69 1z99A15 CYS 4 HB3 -0.00 0.24 -0.04 -0.04 2.97 3.13 1z99A15 HIS 5 H -0.09 0.65 -0.10 -0.55 8.41 8.33 1z99A15 HIS 5 HA -0.03 0.19 0.23 -0.75 4.63 4.26 1z99A15 HIS 5 HB2 -0.68 -0.03 -0.01 -0.04 3.26 2.49 1z99A15 HIS 5 HB3 -0.14 -0.03 -0.06 -0.04 3.20 2.93 1z99A15 HIS 5 HD2 0.11 -0.04 -0.05 -0.04 6.97 6.94 1z99A15 HIS 5 HE1 -0.28 0.10 0.08 -0.04 7.75 7.61 1z99A15 LYS 6 H -0.11 0.12 -0.63 -0.55 8.42 7.24 1z99A15 LYS 6 HA -0.05 0.06 0.46 -0.75 4.32 4.03 1z99A15 LYS 6 HB2 -0.11 0.14 0.12 -0.04 1.87 1.98 1z99A15 LYS 6 HB3 -0.08 0.02 0.04 -0.04 1.79 1.72 1z99A15 LYS 6 HG2 -0.07 0.02 -0.03 -0.04 1.46 1.33 1z99A15 LYS 6 HG3 -0.11 -0.15 -0.07 -0.04 1.46 1.09 1z99A15 LYS 6 HD2 -0.05 0.04 0.01 -0.04 1.69 1.66 1z99A15 LYS 6 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1z99A15 LYS 6 HE2 -0.07 -0.13 0.08 -0.04 2.99 2.83 1z99A15 LYS 6 HE3 -0.07 0.07 0.04 -0.04 2.99 2.98 1z99A15 LYS 7 H -0.16 0.43 -0.22 -0.55 8.42 7.91 1z99A15 LYS 7 HA -0.19 0.07 0.36 -0.75 4.32 3.80 1z99A15 LYS 7 HB2 -0.47 0.09 0.09 -0.04 1.87 1.54 1z99A15 LYS 7 HB3 -1.27 -0.04 0.03 -0.04 1.79 0.48 1z99A15 LYS 7 HG2 -0.33 -0.03 -0.03 -0.04 1.46 1.02 1z99A15 LYS 7 HG3 -0.64 0.00 -0.02 -0.04 1.46 0.76 1z99A15 LYS 7 HD2 -1.08 -0.01 0.03 -0.04 1.69 0.59 1z99A15 LYS 7 HD3 -0.29 -0.01 0.02 -0.04 1.68 1.36 1z99A15 LYS 7 HE2 -0.71 0.04 -0.03 -0.04 2.99 2.25 1z99A15 LYS 7 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.79 1z99A15 GLY 8 H -0.01 0.44 -0.84 -0.55 8.43 7.47 1z99A15 GLY 8 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 1z99A15 GLY 8 HA3 0.10 0.04 0.49 -0.51 4.01 4.13 1z99A15 GLY 9 H 0.11 0.42 -0.32 -0.55 8.43 8.09 1z99A15 GLY 9 HA2 0.09 0.28 0.18 -0.51 4.01 4.05 1z99A15 GLY 9 HA3 0.23 -0.10 0.10 -0.51 4.01 3.73 1z99A15 HIS 10 H -0.19 0.18 0.18 -0.55 8.41 8.04 1z99A15 HIS 10 HA -0.59 0.18 0.52 -0.75 4.63 3.98 1z99A15 HIS 10 HB2 -0.39 0.02 0.07 -0.04 3.26 2.92 1z99A15 HIS 10 HB3 -1.62 0.06 -0.13 -0.04 3.20 1.47 1z99A15 HIS 10 HD2 -0.12 0.10 -0.06 -0.04 6.97 6.84 1z99A15 HIS 10 HE1 0.19 -0.02 -0.00 -0.04 7.75 7.88 1z99A15 CYS 11 H -0.27 -0.10 -0.01 -0.55 8.50 7.57 1z99A15 CYS 11 HA 0.06 -0.06 0.15 -0.75 4.58 3.97 1z99A15 CYS 11 HB2 -0.03 0.19 0.40 -0.04 2.97 3.49 1z99A15 CYS 11 HB3 0.06 -0.07 -0.00 -0.04 2.97 2.92 1z99A15 PHE 12 H 0.23 0.53 0.12 -0.55 8.34 8.66 1z99A15 PHE 12 HA 0.38 0.19 0.71 -0.75 4.62 5.15 1z99A15 PHE 12 HB2 0.02 0.09 0.01 -0.04 3.15 3.23 1z99A15 PHE 12 HB3 -0.00 0.05 0.08 -0.04 3.06 3.15 1z99A15 PHE 12 HD2 0.07 0.03 -0.05 -0.04 7.28 7.29 1z99A15 PHE 12 HE2 -0.09 0.04 -0.00 -0.04 7.38 7.29 1z99A15 PHE 12 HZ -0.42 -0.00 0.01 -0.04 7.32 6.87 1z99A15 PRO 13 HA -1.65 0.09 0.52 -0.51 4.44 2.90 1z99A15 PRO 13 HB2 -0.66 -0.10 0.07 -0.04 2.28 1.56 1z99A15 PRO 13 HB3 -1.78 0.09 0.13 -0.04 2.02 0.42 1z99A15 PRO 13 HG2 -0.28 -0.02 0.06 -0.04 2.03 1.75 1z99A15 PRO 13 HG3 -0.33 0.10 0.07 -0.04 2.03 1.83 1z99A15 PRO 13 HD2 0.02 0.15 0.20 -0.04 3.68 4.01 1z99A15 PRO 13 HD3 -0.03 0.19 0.17 -0.04 3.65 3.94 1z99A15 LYS 14 H -0.50 0.31 0.30 -0.55 8.42 7.97 1z99A15 LYS 14 HA -0.10 0.07 0.48 -0.75 4.32 4.02 1z99A15 LYS 14 HB2 -0.09 0.04 0.02 -0.04 1.87 1.80 1z99A15 LYS 14 HB3 -0.18 0.02 0.18 -0.04 1.79 1.76 1z99A15 LYS 14 HG2 -0.08 0.02 -0.04 -0.04 1.46 1.31 1z99A15 LYS 14 HG3 -0.08 0.00 -0.18 -0.04 1.46 1.16 1z99A15 LYS 14 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.60 1z99A15 LYS 14 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1z99A15 LYS 14 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.92 1z99A15 LYS 14 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1z99A15 GLU 15 H -0.27 0.05 -0.21 -0.55 8.60 7.62 1z99A15 GLU 15 HA -0.11 0.08 0.19 -0.75 4.29 3.70 1z99A15 GLU 15 HB2 -0.11 0.06 0.05 -0.04 2.09 2.05 1z99A15 GLU 15 HB3 -0.14 -0.01 0.08 -0.04 1.99 1.88 1z99A15 GLU 15 HG2 -0.25 -0.05 0.04 -0.04 2.34 2.03 1z99A15 GLU 15 HG3 -0.22 0.01 -0.07 -0.04 2.34 2.02 1z99A15 LYS 16 H -0.18 0.26 -0.54 -0.55 8.42 7.41 1z99A15 LYS 16 HA -0.11 0.05 0.41 -0.75 4.32 3.92 1z99A15 LYS 16 HB2 -0.16 0.02 0.04 -0.04 1.87 1.73 1z99A15 LYS 16 HB3 -0.13 -0.11 0.07 -0.04 1.79 1.57 1z99A15 LYS 16 HG2 0.02 -0.12 -0.12 -0.04 1.46 1.20 1z99A15 LYS 16 HG3 -0.07 0.05 -0.19 -0.04 1.46 1.21 1z99A15 LYS 16 HD2 -0.04 -0.09 -0.36 -0.04 1.69 1.16 1z99A15 LYS 16 HD3 -0.14 0.10 -0.61 -0.04 1.68 0.98 1z99A15 LYS 16 HE2 -0.40 -0.09 -0.12 -0.04 2.99 2.33 1z99A15 LYS 16 HE3 -0.30 -0.02 -0.21 -0.04 2.99 2.41 1z99A15 ILE 17 H -0.09 0.42 -0.37 -0.55 8.25 7.66 1z99A15 ILE 17 HA -0.06 -0.05 0.34 -0.75 4.18 3.66 1z99A15 ILE 17 HB -0.06 0.10 -0.26 -0.04 1.89 1.62 1z99A15 ILE 17 HG12 -0.04 -0.07 0.00 -0.04 1.49 1.34 1z99A15 ILE 17 HG13 -0.06 0.21 0.05 -0.04 1.21 1.37 1z99A15 ILE 17 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.76 1z99A15 ILE 17 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 1z99A15 CYS 18 H -0.05 0.09 0.03 -0.55 8.50 8.03 1z99A15 CYS 18 HA -0.07 0.16 0.62 -0.75 4.58 4.54 1z99A15 CYS 18 HB2 -0.02 0.06 -0.05 -0.04 2.97 2.92 1z99A15 CYS 18 HB3 -0.06 -0.10 -0.11 -0.04 2.97 2.66 1z99A15 LEU 19 H -0.05 0.28 0.16 -0.55 8.37 8.21 1z99A15 LEU 19 HA -0.03 -0.05 0.42 -0.75 4.35 3.93 1z99A15 LEU 19 HB2 -0.04 0.14 -0.26 -0.04 1.64 1.44 1z99A15 LEU 19 HB3 -0.03 0.01 -0.05 -0.04 1.64 1.52 1z99A15 LEU 19 HG -0.02 -0.08 0.07 -0.04 1.64 1.57 1z99A15 LEU 19 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.82 1z99A15 LEU 19 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1z99A15 PRO 20 HA -0.02 0.16 0.37 -0.51 4.44 4.44 1z99A15 PRO 20 HB2 -0.01 0.04 0.01 -0.04 2.28 2.29 1z99A15 PRO 20 HB3 -0.01 0.08 0.13 -0.04 2.02 2.17 1z99A15 PRO 20 HG2 -0.00 -0.10 0.07 -0.04 2.03 1.95 1z99A15 PRO 20 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1z99A15 PRO 20 HD2 -0.01 0.10 0.33 -0.04 3.68 4.06 1z99A15 PRO 20 HD3 -0.01 0.13 0.27 -0.04 3.65 4.00 1z99A15 PRO 21 HA -0.04 0.13 0.18 -0.51 4.44 4.20 1z99A15 PRO 21 HB2 -0.01 0.03 0.19 -0.04 2.28 2.45 1z99A15 PRO 21 HB3 -0.02 0.12 0.11 -0.04 2.02 2.19 1z99A15 PRO 21 HG2 -0.00 0.05 0.04 -0.04 2.03 2.07 1z99A15 PRO 21 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 1z99A15 PRO 21 HD2 -0.01 0.12 0.13 -0.04 3.68 3.88 1z99A15 PRO 21 HD3 -0.02 0.14 0.22 -0.04 3.65 3.95 1z99A15 SER 22 H -0.02 0.48 -0.43 -0.55 8.46 7.95 1z99A15 SER 22 HA 0.03 0.19 0.72 -0.75 4.49 4.68 1z99A15 SER 22 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 1z99A15 SER 22 HB3 0.04 0.05 -0.00 -0.04 3.93 3.98 1z99A15 SER 23 H -0.02 0.26 0.12 -0.55 8.46 8.27 1z99A15 SER 23 HA 0.09 0.20 0.45 -0.75 4.49 4.47 1z99A15 SER 23 HB2 -0.05 0.02 -0.08 -0.04 3.95 3.79 1z99A15 SER 23 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 1z99A15 ASP 24 H -0.18 0.07 -0.45 -0.55 8.40 7.30 1z99A15 ASP 24 HA -0.51 0.24 0.20 -0.75 4.63 3.81 1z99A15 ASP 24 HB2 -0.13 0.05 -0.09 -0.04 2.71 2.49 1z99A15 ASP 24 HB3 -0.13 -0.01 -0.14 -0.04 2.70 2.38 1z99A15 PHE 25 H -0.20 0.22 -0.48 -0.55 8.34 7.33 1z99A15 PHE 25 HA 0.02 0.09 0.17 -0.75 4.62 4.14 1z99A15 PHE 25 HB2 0.01 0.08 0.07 -0.04 3.15 3.27 1z99A15 PHE 25 HB3 0.01 0.03 0.02 -0.04 3.06 3.08 1z99A15 PHE 25 HD2 0.01 0.11 -0.22 -0.04 7.28 7.14 1z99A15 PHE 25 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.20 1z99A15 PHE 25 HZ -0.02 -0.12 -0.23 -0.04 7.32 6.91 1z99A15 GLY 26 H -0.03 -0.08 -0.73 -0.55 8.43 7.05 1z99A15 GLY 26 HA2 0.03 -0.07 0.17 -0.51 4.01 3.63 1z99A15 GLY 26 HA3 0.06 0.03 0.50 -0.51 4.01 4.09 1z99A15 LYS 27 H 0.02 0.34 -0.05 -0.55 8.42 8.18 1z99A15 LYS 27 HA 0.15 -0.18 0.32 -0.75 4.32 3.86 1z99A15 LYS 27 HB2 0.14 -0.07 0.27 -0.04 1.87 2.17 1z99A15 LYS 27 HB3 0.10 -0.11 0.05 -0.04 1.79 1.79 1z99A15 LYS 27 HG2 0.15 -0.01 -0.04 -0.04 1.46 1.52 1z99A15 LYS 27 HG3 0.11 0.20 -0.11 -0.04 1.46 1.62 1z99A15 LYS 27 HD2 0.10 0.16 -0.01 -0.04 1.69 1.90 1z99A15 LYS 27 HD3 0.12 -0.21 0.04 -0.04 1.68 1.58 1z99A15 LYS 27 HE2 0.12 0.14 -0.20 -0.04 2.99 3.01 1z99A15 LYS 27 HE3 0.20 -0.00 -0.05 -0.04 2.99 3.09 1z99A15 MET 28 H 0.14 0.03 0.06 -0.55 8.47 8.15 1z99A15 MET 28 HA 0.07 0.27 0.69 -0.75 4.52 4.80 1z99A15 MET 28 HB2 0.14 -0.05 -0.09 -0.04 2.15 2.11 1z99A15 MET 28 HB3 0.03 -0.20 -0.03 -0.04 2.03 1.79 1z99A15 MET 28 HG2 0.30 0.16 -0.50 -0.04 2.63 2.55 1z99A15 MET 28 HG3 0.18 0.00 -0.12 -0.04 2.56 2.58 1z99A15 MET 28 HE3 -0.25 0.04 -0.03 -0.04 2.10 1.83 1z99A15 ASP 29 H 0.01 0.11 -0.03 -0.55 8.40 7.94 1z99A15 ASP 29 HA 0.01 0.17 0.63 -0.75 4.63 4.69 1z99A15 ASP 29 HB2 -0.02 -0.08 0.18 -0.04 2.71 2.75 1z99A15 ASP 29 HB3 -0.01 0.07 0.20 -0.04 2.70 2.92 1z99A15 CYS 30 H 0.06 0.61 -0.56 -0.55 8.50 8.06 1z99A15 CYS 30 HA 0.03 0.20 0.68 -0.75 4.58 4.74 1z99A15 CYS 30 HB2 0.13 0.17 -0.03 -0.04 2.97 3.20 1z99A15 CYS 30 HB3 0.10 -0.09 0.06 -0.04 2.97 3.00 1z99A15 ARG 31 H 0.06 0.09 0.10 -0.55 8.46 8.16 1z99A15 ARG 31 HA 0.12 0.10 0.45 -0.75 4.34 4.25 1z99A15 ARG 31 HB2 0.25 -0.16 -0.06 -0.04 1.90 1.89 1z99A15 ARG 31 HB3 0.10 0.05 0.06 -0.04 1.80 1.97 1z99A15 ARG 31 HG2 -0.10 0.06 0.05 -0.04 1.67 1.65 1z99A15 ARG 31 HG3 -0.11 -0.02 0.06 -0.04 1.67 1.56 1z99A15 ARG 31 HD2 -0.82 0.05 -0.03 -0.04 3.22 2.38 1z99A15 ARG 31 HD3 -0.60 -0.02 -0.07 -0.04 3.22 2.49 1z99A15 TRP 32 H 0.33 0.15 0.14 -0.55 7.97 8.05 1z99A15 TRP 32 HA 0.07 0.19 0.46 -0.75 4.62 4.59 1z99A15 TRP 32 HB2 0.04 0.04 0.14 -0.04 3.23 3.41 1z99A15 TRP 32 HB3 0.05 -0.03 0.13 -0.04 3.23 3.34 1z99A15 TRP 32 HD1 0.04 0.04 0.10 -0.04 7.22 7.36 1z99A15 TRP 32 HE1 0.03 0.00 0.04 -0.04 10.20 10.23 1z99A15 TRP 32 HE3 0.03 -0.02 0.03 -0.04 7.59 7.59 1z99A15 TRP 32 HZ2 0.02 0.00 0.02 -0.04 7.44 7.44 1z99A15 TRP 32 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.12 1z99A15 TRP 32 HH2 0.02 -0.01 0.02 -0.04 7.19 7.18 1z99A15 ARG 33 H 0.30 0.13 -0.99 -0.55 8.46 7.35 1z99A15 ARG 33 HA 0.06 0.15 0.64 -0.75 4.34 4.44 1z99A15 ARG 33 HB2 0.07 0.04 -0.36 -0.04 1.90 1.62 1z99A15 ARG 33 HB3 0.34 -0.03 -0.11 -0.04 1.80 1.95 1z99A15 ARG 33 HG2 0.10 -0.06 0.09 -0.04 1.67 1.77 1z99A15 ARG 33 HG3 -0.02 0.04 0.14 -0.04 1.67 1.78 1z99A15 ARG 33 HD2 -0.06 0.04 -0.02 -0.04 3.22 3.14 1z99A15 ARG 33 HD3 0.09 -0.02 -0.02 -0.04 3.22 3.23 1z99A15 TRP 34 H 0.33 0.47 0.12 -0.55 7.97 8.34 1z99A15 TRP 34 HA 0.05 -0.00 0.79 -0.75 4.62 4.69 1z99A15 TRP 34 HB2 0.05 -0.11 -0.00 -0.04 3.23 3.13 1z99A15 TRP 34 HB3 0.05 0.11 -0.08 -0.04 3.23 3.27 1z99A15 TRP 34 HD1 0.03 -0.13 -0.47 -0.04 7.22 6.61 1z99A15 TRP 34 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 1z99A15 TRP 34 HE3 0.07 0.01 -0.68 -0.04 7.59 6.95 1z99A15 TRP 34 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.43 1z99A15 TRP 34 HZ3 0.13 0.13 -0.11 -0.04 7.13 7.24 1z99A15 TRP 34 HH2 0.07 0.03 -0.02 -0.04 7.19 7.23 1z99A15 LYS 35 H 0.20 0.75 0.25 -0.55 8.42 9.06 1z99A15 LYS 35 HA 0.12 0.08 0.89 -0.75 4.32 4.65 1z99A15 LYS 35 HB2 0.01 0.08 -0.02 -0.04 1.87 1.90 1z99A15 LYS 35 HB3 0.05 0.04 -0.12 -0.04 1.79 1.73 1z99A15 LYS 35 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 1z99A15 LYS 35 HG3 0.01 0.06 -0.15 -0.04 1.46 1.34 1z99A15 LYS 35 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1z99A15 LYS 35 HD3 -0.04 0.05 0.08 -0.04 1.68 1.73 1z99A15 LYS 35 HE2 -0.04 -0.16 0.03 -0.04 2.99 2.78 1z99A15 LYS 35 HE3 -0.03 0.25 -0.21 -0.04 2.99 2.95 1z99A15 CYS 36 H 0.02 0.13 0.22 -0.55 8.50 8.33 1z99A15 CYS 36 HA 0.00 -0.14 0.46 -0.75 4.58 4.15 1z99A15 CYS 36 HB2 0.14 0.07 0.07 -0.04 2.97 3.21 1z99A15 CYS 36 HB3 0.11 0.08 0.03 -0.04 2.97 3.14 1z99A15 CYS 37 H 0.00 0.01 0.13 -0.55 8.50 8.09 1z99A15 CYS 37 HA -0.21 0.23 0.04 -0.75 4.58 3.89 1z99A15 CYS 37 HB2 0.01 0.01 0.01 -0.04 2.97 2.96 1z99A15 CYS 37 HB3 0.33 -0.01 -0.42 -0.04 2.97 2.83 1z99A15 LYS 38 H 0.02 0.25 -0.04 -0.55 8.42 8.09 1z99A15 LYS 38 HA 0.14 0.37 0.40 -0.75 4.32 4.46 1z99A15 LYS 38 HB2 0.08 -0.09 0.18 -0.04 1.87 2.00 1z99A15 LYS 38 HB3 0.10 0.04 0.10 -0.04 1.79 1.99 1z99A15 LYS 38 HG2 0.21 0.04 0.06 -0.04 1.46 1.73 1z99A15 LYS 38 HG3 0.25 -0.00 0.11 -0.04 1.46 1.78 1z99A15 LYS 38 HD2 0.10 -0.08 0.04 -0.04 1.69 1.71 1z99A15 LYS 38 HD3 0.10 -0.01 0.03 -0.04 1.68 1.76 1z99A15 LYS 38 HE2 0.13 0.26 -0.00 -0.04 2.99 3.33 1z99A15 LYS 38 HE3 0.20 -0.06 0.03 -0.04 2.99 3.12 1z99A15 LYS 39 H 0.20 0.35 0.31 -0.55 8.42 8.73 1z99A15 LYS 39 HA 0.24 -0.03 0.35 -0.75 4.32 4.13 1z99A15 LYS 39 HB2 0.14 0.04 0.08 -0.04 1.87 2.10 1z99A15 LYS 39 HB3 0.07 0.00 0.06 -0.04 1.79 1.88 1z99A15 LYS 39 HG2 0.01 0.00 -0.06 -0.04 1.46 1.38 1z99A15 LYS 39 HG3 0.09 -0.00 0.05 -0.04 1.46 1.55 1z99A15 LYS 39 HD2 0.14 0.01 0.01 -0.04 1.69 1.81 1z99A15 LYS 39 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 1z99A15 LYS 39 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1z99A15 LYS 39 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 1z99A15 GLY 40 H -0.16 0.22 0.05 -0.55 8.43 7.99 1z99A15 GLY 40 HA2 -0.07 0.06 0.61 -0.51 4.01 4.10 1z99A15 GLY 40 HA3 -0.05 0.11 0.18 -0.51 4.01 3.74 1z99A15 SER 41 H -0.08 0.11 0.18 -0.55 8.46 8.12 1z99A15 SER 41 HA -0.08 0.01 0.38 -0.75 4.49 4.05 1z99A15 SER 41 HB2 -0.10 0.13 0.23 -0.04 3.95 4.18 1z99A15 SER 41 HB3 -0.11 -0.17 -0.01 -0.04 3.93 3.60 1z99A15 GLY 42 H -0.08 -0.04 -0.07 -0.55 8.43 7.69 1z99A15 GLY 42 HA2 -0.07 0.22 0.50 -0.51 4.01 4.14 1z99A15 GLY 42 HA3 -0.06 0.04 0.14 -0.51 4.01 3.62