============================================================================= 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 -10.211 -7.341 -4.350 -99.200 -91.000 HIS 5 0.900 -5.259 -7.557 -2.952 -99.200 -91.000 HIS 10 0.900 -2.500 -9.153 1.393 -99.200 -91.000 PHE 12 1.000 0.310 -4.287 4.231 -99.200 -91.000 PHE 25 1.000 2.008 -0.710 -4.456 -99.200 -91.000 TRP 32 1.040 -7.580 10.417 0.096 -99.200 -91.000 TRP6 32 1.020 -9.281 12.078 0.396 -99.200 -91.000 TRP 34 1.040 -6.706 2.678 6.450 -99.200 -91.000 TRP6 34 1.020 -5.951 0.937 7.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z99A13 TYR 1 HA -0.02 -0.02 0.13 -0.75 4.56 3.90 1z99A13 TYR 1 HB2 -0.27 0.02 -0.04 -0.04 3.06 2.73 1z99A13 TYR 1 HB3 -0.11 0.05 0.03 -0.04 2.98 2.90 1z99A13 TYR 1 HD2 -0.59 0.00 -0.12 -0.04 7.15 6.40 1z99A13 TYR 1 HE2 -0.19 0.03 -0.02 -0.04 6.85 6.63 1z99A13 LYS 2 H -0.76 0.27 0.08 -0.55 8.42 7.47 1z99A13 LYS 2 HA -0.18 0.05 0.19 -0.75 4.32 3.63 1z99A13 LYS 2 HB2 -0.29 0.02 0.11 -0.04 1.87 1.67 1z99A13 LYS 2 HB3 -0.16 0.03 0.04 -0.04 1.79 1.65 1z99A13 LYS 2 HG2 -0.33 0.01 0.02 -0.04 1.46 1.12 1z99A13 LYS 2 HG3 -0.96 0.03 0.07 -0.04 1.46 0.55 1z99A13 LYS 2 HD2 -0.23 0.01 0.02 -0.04 1.69 1.45 1z99A13 LYS 2 HD3 -0.18 0.00 0.01 -0.04 1.68 1.48 1z99A13 LYS 2 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 1z99A13 LYS 2 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 1z99A13 GLN 3 H -0.11 0.16 -0.28 -0.55 8.47 7.70 1z99A13 GLN 3 HA -0.06 0.08 0.33 -0.75 4.36 3.95 1z99A13 GLN 3 HB2 -0.07 -0.01 0.04 -0.04 2.15 2.07 1z99A13 GLN 3 HB3 -0.05 0.03 -0.17 -0.04 2.02 1.79 1z99A13 GLN 3 HG2 -0.07 0.09 -0.08 -0.04 2.40 2.31 1z99A13 GLN 3 HG3 -0.07 -0.02 0.02 -0.04 2.39 2.28 1z99A13 GLN 3 HE21 -0.04 0.09 0.00 -0.04 6.97 6.97 1z99A13 GLN 3 HE22 -0.05 -0.02 0.00 -0.04 7.69 7.59 1z99A13 CYS 4 H 0.04 0.29 -0.35 -0.55 8.50 7.92 1z99A13 CYS 4 HA -0.08 0.05 0.37 -0.75 4.58 4.17 1z99A13 CYS 4 HB2 0.14 -0.27 -0.03 -0.04 2.97 2.77 1z99A13 CYS 4 HB3 0.20 0.23 0.04 -0.04 2.97 3.40 1z99A13 HIS 5 H 0.31 0.46 -0.17 -0.55 8.41 8.47 1z99A13 HIS 5 HA 0.07 0.23 0.20 -0.75 4.63 4.38 1z99A13 HIS 5 HB2 0.09 -0.02 0.03 -0.04 3.26 3.32 1z99A13 HIS 5 HB3 0.06 -0.01 0.01 -0.04 3.20 3.21 1z99A13 HIS 5 HD2 -0.06 -0.03 -0.02 -0.04 6.97 6.82 1z99A13 HIS 5 HE1 -0.15 0.09 0.01 -0.04 7.75 7.67 1z99A13 LYS 6 H 0.06 0.52 -0.30 -0.55 8.42 8.15 1z99A13 LYS 6 HA 0.03 -0.01 0.41 -0.75 4.32 3.99 1z99A13 LYS 6 HB2 -0.04 0.19 0.13 -0.04 1.87 2.11 1z99A13 LYS 6 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.67 1z99A13 LYS 6 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 1z99A13 LYS 6 HG3 -0.01 0.12 0.01 -0.04 1.46 1.54 1z99A13 LYS 6 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1z99A13 LYS 6 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1z99A13 LYS 6 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1z99A13 LYS 6 HE3 -0.05 -0.04 -0.10 -0.04 2.99 2.76 1z99A13 LYS 7 H -0.08 0.35 -0.25 -0.55 8.42 7.89 1z99A13 LYS 7 HA -0.01 0.08 0.51 -0.75 4.32 4.14 1z99A13 LYS 7 HB2 -0.41 0.09 0.13 -0.04 1.87 1.63 1z99A13 LYS 7 HB3 -0.55 -0.05 0.08 -0.04 1.79 1.23 1z99A13 LYS 7 HG2 -0.08 0.01 0.02 -0.04 1.46 1.37 1z99A13 LYS 7 HG3 -0.25 -0.01 0.01 -0.04 1.46 1.17 1z99A13 LYS 7 HD2 0.12 -0.00 0.04 -0.04 1.69 1.81 1z99A13 LYS 7 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 1z99A13 LYS 7 HE2 -0.21 -0.00 -0.01 -0.04 2.99 2.73 1z99A13 LYS 7 HE3 -0.40 -0.00 -0.03 -0.04 2.99 2.52 1z99A13 GLY 8 H 0.07 0.52 -0.77 -0.55 8.43 7.71 1z99A13 GLY 8 HA2 0.10 0.06 0.34 -0.51 4.01 4.00 1z99A13 GLY 8 HA3 0.13 0.01 0.50 -0.51 4.01 4.13 1z99A13 GLY 9 H 0.18 0.38 -0.40 -0.55 8.43 8.04 1z99A13 GLY 9 HA2 0.16 0.33 0.13 -0.51 4.01 4.13 1z99A13 GLY 9 HA3 0.29 -0.09 -0.02 -0.51 4.01 3.68 1z99A13 HIS 10 H -0.21 -0.02 -0.02 -0.55 8.41 7.62 1z99A13 HIS 10 HA -0.57 0.17 0.69 -0.75 4.63 4.17 1z99A13 HIS 10 HB2 -0.22 0.03 -0.08 -0.04 3.26 2.96 1z99A13 HIS 10 HB3 -0.39 -0.02 0.11 -0.04 3.20 2.86 1z99A13 HIS 10 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.94 1z99A13 HIS 10 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 1z99A13 CYS 11 H -0.92 0.13 0.03 -0.55 8.50 7.19 1z99A13 CYS 11 HA -0.11 0.18 0.54 -0.75 4.58 4.43 1z99A13 CYS 11 HB2 -0.04 -0.02 -0.01 -0.04 2.97 2.86 1z99A13 CYS 11 HB3 0.03 -0.04 0.01 -0.04 2.97 2.94 1z99A13 PHE 12 H 0.08 0.69 0.16 -0.55 8.34 8.72 1z99A13 PHE 12 HA 0.32 0.20 0.76 -0.75 4.62 5.14 1z99A13 PHE 12 HB2 0.05 -0.02 -0.18 -0.04 3.15 2.96 1z99A13 PHE 12 HB3 0.05 0.08 0.01 -0.04 3.06 3.15 1z99A13 PHE 12 HD2 0.06 0.09 -0.09 -0.04 7.28 7.29 1z99A13 PHE 12 HE2 -0.01 0.15 -0.13 -0.04 7.38 7.35 1z99A13 PHE 12 HZ -0.12 0.03 -0.03 -0.04 7.32 7.16 1z99A13 PRO 13 HA -0.75 0.08 0.51 -0.51 4.44 3.77 1z99A13 PRO 13 HB2 -0.63 -0.11 0.02 -0.04 2.28 1.52 1z99A13 PRO 13 HB3 -2.06 0.09 0.09 -0.04 2.02 0.10 1z99A13 PRO 13 HG2 -0.21 0.03 0.01 -0.04 2.03 1.82 1z99A13 PRO 13 HG3 -0.36 0.11 0.05 -0.04 2.03 1.78 1z99A13 PRO 13 HD2 0.14 0.13 0.17 -0.04 3.68 4.08 1z99A13 PRO 13 HD3 0.42 0.19 0.17 -0.04 3.65 4.39 1z99A13 LYS 14 H -0.34 0.29 0.23 -0.55 8.42 8.04 1z99A13 LYS 14 HA -0.06 0.09 0.51 -0.75 4.32 4.10 1z99A13 LYS 14 HB2 -0.09 0.16 0.14 -0.04 1.87 2.05 1z99A13 LYS 14 HB3 -0.20 -0.02 0.21 -0.04 1.79 1.74 1z99A13 LYS 14 HG2 -0.09 0.01 0.00 -0.04 1.46 1.33 1z99A13 LYS 14 HG3 -0.08 -0.01 -0.19 -0.04 1.46 1.13 1z99A13 LYS 14 HD2 -0.02 0.07 0.02 -0.04 1.69 1.71 1z99A13 LYS 14 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1z99A13 LYS 14 HE2 -0.03 -0.05 0.08 -0.04 2.99 2.95 1z99A13 LYS 14 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1z99A13 GLU 15 H -0.26 0.05 -0.21 -0.55 8.60 7.63 1z99A13 GLU 15 HA -0.10 0.11 0.16 -0.75 4.29 3.70 1z99A13 GLU 15 HB2 -0.11 0.05 0.06 -0.04 2.09 2.06 1z99A13 GLU 15 HB3 -0.17 -0.02 0.06 -0.04 1.99 1.82 1z99A13 GLU 15 HG2 -0.24 -0.08 -0.11 -0.04 2.34 1.88 1z99A13 GLU 15 HG3 -0.13 0.06 -0.15 -0.04 2.34 2.08 1z99A13 LYS 16 H -0.12 0.32 -0.68 -0.55 8.42 7.38 1z99A13 LYS 16 HA -0.07 0.06 0.53 -0.75 4.32 4.08 1z99A13 LYS 16 HB2 -0.08 -0.03 -0.01 -0.04 1.87 1.71 1z99A13 LYS 16 HB3 -0.03 -0.10 0.04 -0.04 1.79 1.65 1z99A13 LYS 16 HG2 0.14 -0.14 -0.21 -0.04 1.46 1.21 1z99A13 LYS 16 HG3 0.00 0.07 -0.19 -0.04 1.46 1.30 1z99A13 LYS 16 HD2 0.02 -0.09 -0.31 -0.04 1.69 1.27 1z99A13 LYS 16 HD3 -0.07 0.14 -0.93 -0.04 1.68 0.78 1z99A13 LYS 16 HE2 -0.49 -0.06 -0.14 -0.04 2.99 2.25 1z99A13 LYS 16 HE3 -0.23 -0.02 -0.16 -0.04 2.99 2.54 1z99A13 ILE 17 H -0.06 0.37 -0.29 -0.55 8.25 7.73 1z99A13 ILE 17 HA -0.03 0.00 0.35 -0.75 4.18 3.75 1z99A13 ILE 17 HB -0.05 0.06 -0.28 -0.04 1.89 1.57 1z99A13 ILE 17 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.37 1z99A13 ILE 17 HG13 -0.04 0.15 0.09 -0.04 1.21 1.36 1z99A13 ILE 17 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 1z99A13 ILE 17 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.70 1z99A13 CYS 18 H -0.02 0.05 -0.01 -0.55 8.50 7.98 1z99A13 CYS 18 HA -0.05 0.16 0.71 -0.75 4.58 4.64 1z99A13 CYS 18 HB2 0.01 -0.04 -0.06 -0.04 2.97 2.84 1z99A13 CYS 18 HB3 -0.04 -0.03 -0.18 -0.04 2.97 2.67 1z99A13 LEU 19 H -0.04 0.32 0.15 -0.55 8.37 8.25 1z99A13 LEU 19 HA -0.03 -0.06 0.28 -0.75 4.35 3.79 1z99A13 LEU 19 HB2 -0.03 0.07 -0.25 -0.04 1.64 1.39 1z99A13 LEU 19 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.52 1z99A13 LEU 19 HG -0.01 -0.10 0.12 -0.04 1.64 1.60 1z99A13 LEU 19 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1z99A13 LEU 19 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 1z99A13 PRO 20 HA -0.01 0.15 0.40 -0.51 4.44 4.47 1z99A13 PRO 20 HB2 -0.00 -0.16 0.03 -0.04 2.28 2.11 1z99A13 PRO 20 HB3 -0.00 0.08 0.15 -0.04 2.02 2.20 1z99A13 PRO 20 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1z99A13 PRO 20 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1z99A13 PRO 20 HD2 -0.01 0.08 0.37 -0.04 3.68 4.08 1z99A13 PRO 20 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 1z99A13 PRO 21 HA -0.03 0.14 0.21 -0.51 4.44 4.25 1z99A13 PRO 21 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1z99A13 PRO 21 HB3 -0.01 0.12 0.11 -0.04 2.02 2.20 1z99A13 PRO 21 HG2 0.00 0.04 0.04 -0.04 2.03 2.08 1z99A13 PRO 21 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 1z99A13 PRO 21 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 1z99A13 PRO 21 HD3 -0.01 0.17 0.23 -0.04 3.65 4.01 1z99A13 SER 22 H 0.00 0.07 -0.50 -0.55 8.46 7.49 1z99A13 SER 22 HA 0.05 0.09 0.47 -0.75 4.49 4.35 1z99A13 SER 22 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1z99A13 SER 22 HB3 0.04 0.07 0.03 -0.04 3.93 4.02 1z99A13 SER 23 H -0.01 0.26 -0.11 -0.55 8.46 8.06 1z99A13 SER 23 HA 0.09 0.13 0.42 -0.75 4.49 4.37 1z99A13 SER 23 HB2 -0.05 0.11 -0.05 -0.04 3.95 3.93 1z99A13 SER 23 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.92 1z99A13 ASP 24 H -0.12 0.18 -0.77 -0.55 8.40 7.13 1z99A13 ASP 24 HA -0.43 0.13 0.59 -0.75 4.63 4.17 1z99A13 ASP 24 HB2 -0.10 0.01 -0.06 -0.04 2.71 2.51 1z99A13 ASP 24 HB3 -0.07 0.10 0.13 -0.04 2.70 2.81 1z99A13 PHE 25 H -0.08 0.34 -0.26 -0.55 8.34 7.80 1z99A13 PHE 25 HA 0.03 0.09 0.27 -0.75 4.62 4.26 1z99A13 PHE 25 HB2 0.03 0.06 0.01 -0.04 3.15 3.20 1z99A13 PHE 25 HB3 0.03 0.04 0.04 -0.04 3.06 3.13 1z99A13 PHE 25 HD2 0.04 -0.03 -0.24 -0.04 7.28 7.01 1z99A13 PHE 25 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.24 1z99A13 PHE 25 HZ 0.03 -0.06 -0.34 -0.04 7.32 6.91 1z99A13 GLY 26 H 0.04 0.03 -0.72 -0.55 8.43 7.23 1z99A13 GLY 26 HA2 0.07 -0.05 0.22 -0.51 4.01 3.75 1z99A13 GLY 26 HA3 0.09 0.00 0.53 -0.51 4.01 4.12 1z99A13 LYS 27 H 0.19 0.40 -0.10 -0.55 8.42 8.35 1z99A13 LYS 27 HA 0.28 -0.17 0.31 -0.75 4.32 3.99 1z99A13 LYS 27 HB2 0.19 -0.14 0.09 -0.04 1.87 1.96 1z99A13 LYS 27 HB3 0.16 0.01 -0.05 -0.04 1.79 1.87 1z99A13 LYS 27 HG2 0.20 0.10 0.04 -0.04 1.46 1.75 1z99A13 LYS 27 HG3 0.14 0.14 0.05 -0.04 1.46 1.75 1z99A13 LYS 27 HD2 0.13 -0.18 -0.45 -0.04 1.69 1.15 1z99A13 LYS 27 HD3 0.18 0.03 -0.21 -0.04 1.68 1.64 1z99A13 LYS 27 HE2 0.12 0.05 -0.28 -0.04 2.99 2.83 1z99A13 LYS 27 HE3 0.20 -0.00 -0.16 -0.04 2.99 2.99 1z99A13 MET 28 H 0.22 -0.09 0.04 -0.55 8.47 8.10 1z99A13 MET 28 HA 0.02 0.30 0.64 -0.75 4.52 4.73 1z99A13 MET 28 HB2 0.14 -0.11 -0.00 -0.04 2.15 2.13 1z99A13 MET 28 HB3 -0.04 -0.04 -0.29 -0.04 2.03 1.62 1z99A13 MET 28 HG2 -0.46 0.10 -0.28 -0.04 2.63 1.95 1z99A13 MET 28 HG3 -0.98 0.03 -0.12 -0.04 2.56 1.45 1z99A13 MET 28 HE3 -0.42 0.01 -0.04 -0.04 2.10 1.61 1z99A13 ASP 29 H 0.11 -0.05 0.11 -0.55 8.40 8.02 1z99A13 ASP 29 HA 0.03 0.22 0.69 -0.75 4.63 4.81 1z99A13 ASP 29 HB2 0.02 -0.10 -0.32 -0.04 2.71 2.27 1z99A13 ASP 29 HB3 0.07 0.05 -0.09 -0.04 2.70 2.69 1z99A13 CYS 30 H 0.12 -0.11 0.05 -0.55 8.50 8.01 1z99A13 CYS 30 HA 0.10 0.09 0.33 -0.75 4.58 4.35 1z99A13 CYS 30 HB2 0.19 0.42 -0.18 -0.04 2.97 3.37 1z99A13 CYS 30 HB3 0.15 -0.02 0.04 -0.04 2.97 3.09 1z99A13 ARG 31 H 0.09 0.07 0.11 -0.55 8.46 8.18 1z99A13 ARG 31 HA 0.15 0.08 0.62 -0.75 4.34 4.43 1z99A13 ARG 31 HB2 0.26 -0.15 -0.08 -0.04 1.90 1.88 1z99A13 ARG 31 HB3 0.10 0.02 0.12 -0.04 1.80 2.00 1z99A13 ARG 31 HG2 -0.05 0.06 0.11 -0.04 1.67 1.75 1z99A13 ARG 31 HG3 -0.06 -0.01 0.10 -0.04 1.67 1.65 1z99A13 ARG 31 HD2 -0.91 -0.03 -0.01 -0.04 3.22 2.24 1z99A13 ARG 31 HD3 -0.24 0.02 0.03 -0.04 3.22 2.98 1z99A13 TRP 32 H 0.34 0.10 0.15 -0.55 7.97 8.02 1z99A13 TRP 32 HA 0.08 0.20 0.38 -0.75 4.62 4.53 1z99A13 TRP 32 HB2 0.05 0.06 0.11 -0.04 3.23 3.41 1z99A13 TRP 32 HB3 0.07 -0.10 0.17 -0.04 3.23 3.33 1z99A13 TRP 32 HD1 0.05 0.08 0.01 -0.04 7.22 7.33 1z99A13 TRP 32 HE1 0.03 0.01 -0.03 -0.04 10.20 10.17 1z99A13 TRP 32 HE3 0.04 -0.03 0.03 -0.04 7.59 7.59 1z99A13 TRP 32 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.41 1z99A13 TRP 32 HZ3 0.03 -0.01 0.01 -0.04 7.13 7.11 1z99A13 TRP 32 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.16 1z99A13 ARG 33 H 0.16 -0.00 -0.07 -0.55 8.46 8.00 1z99A13 ARG 33 HA -0.19 0.11 0.29 -0.75 4.34 3.79 1z99A13 ARG 33 HB2 -0.15 -0.01 0.09 -0.04 1.90 1.79 1z99A13 ARG 33 HB3 0.27 -0.04 0.05 -0.04 1.80 2.04 1z99A13 ARG 33 HG2 -0.04 0.00 0.02 -0.04 1.67 1.61 1z99A13 ARG 33 HG3 -0.07 -0.04 -0.06 -0.04 1.67 1.46 1z99A13 ARG 33 HD2 -0.18 -0.01 0.14 -0.04 3.22 3.12 1z99A13 ARG 33 HD3 -0.28 0.03 0.06 -0.04 3.22 2.99 1z99A13 TRP 34 H 0.41 0.13 -0.61 -0.55 7.97 7.36 1z99A13 TRP 34 HA 0.03 -0.09 0.75 -0.75 4.62 4.56 1z99A13 TRP 34 HB2 0.05 -0.04 0.02 -0.04 3.23 3.21 1z99A13 TRP 34 HB3 0.04 0.08 -0.00 -0.04 3.23 3.31 1z99A13 TRP 34 HD1 -0.00 -0.14 -0.16 -0.04 7.22 6.88 1z99A13 TRP 34 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.11 1z99A13 TRP 34 HE3 0.06 0.00 -0.50 -0.04 7.59 7.12 1z99A13 TRP 34 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.40 1z99A13 TRP 34 HZ3 0.09 0.06 -0.04 -0.04 7.13 7.20 1z99A13 TRP 34 HH2 0.04 0.03 -0.01 -0.04 7.19 7.20 1z99A13 LYS 35 H 0.24 0.56 0.28 -0.55 8.42 8.94 1z99A13 LYS 35 HA 0.17 0.17 0.67 -0.75 4.32 4.58 1z99A13 LYS 35 HB2 0.08 -0.02 0.18 -0.04 1.87 2.06 1z99A13 LYS 35 HB3 0.08 0.09 -0.14 -0.04 1.79 1.79 1z99A13 LYS 35 HG2 0.03 -0.14 -0.43 -0.04 1.46 0.89 1z99A13 LYS 35 HG3 0.09 0.00 -0.22 -0.04 1.46 1.29 1z99A13 LYS 35 HD2 0.01 0.07 0.05 -0.04 1.69 1.78 1z99A13 LYS 35 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1z99A13 LYS 35 HE2 -0.02 0.08 0.17 -0.04 2.99 3.17 1z99A13 LYS 35 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 1z99A13 CYS 36 H 0.05 0.46 0.28 -0.55 8.50 8.74 1z99A13 CYS 36 HA -0.16 -0.06 0.58 -0.75 4.58 4.19 1z99A13 CYS 36 HB2 0.30 -0.07 -0.07 -0.04 2.97 3.09 1z99A13 CYS 36 HB3 0.15 0.08 -0.07 -0.04 2.97 3.10 1z99A13 CYS 37 H -0.07 0.25 0.15 -0.55 8.50 8.29 1z99A13 CYS 37 HA -0.61 0.32 0.16 -0.75 4.58 3.70 1z99A13 CYS 37 HB2 0.04 -0.05 -0.04 -0.04 2.97 2.87 1z99A13 CYS 37 HB3 0.21 0.03 -0.25 -0.04 2.97 2.92 1z99A13 LYS 38 H -0.09 0.35 0.04 -0.55 8.42 8.16 1z99A13 LYS 38 HA 0.17 0.15 0.22 -0.75 4.32 4.10 1z99A13 LYS 38 HB2 0.06 -0.09 0.06 -0.04 1.87 1.85 1z99A13 LYS 38 HB3 0.09 0.12 -0.01 -0.04 1.79 1.94 1z99A13 LYS 38 HG2 0.19 0.17 0.18 -0.04 1.46 1.97 1z99A13 LYS 38 HG3 0.23 -0.02 0.15 -0.04 1.46 1.79 1z99A13 LYS 38 HD2 0.09 -0.10 0.04 -0.04 1.69 1.67 1z99A13 LYS 38 HD3 0.08 0.01 0.02 -0.04 1.68 1.75 1z99A13 LYS 38 HE2 0.13 0.15 -0.03 -0.04 2.99 3.21 1z99A13 LYS 38 HE3 0.15 -0.05 0.03 -0.04 2.99 3.07 1z99A13 LYS 39 H 0.13 0.55 0.26 -0.55 8.42 8.81 1z99A13 LYS 39 HA 0.18 -0.07 0.40 -0.75 4.32 4.08 1z99A13 LYS 39 HB2 -0.04 -0.09 0.06 -0.04 1.87 1.77 1z99A13 LYS 39 HB3 0.03 -0.00 0.10 -0.04 1.79 1.87 1z99A13 LYS 39 HG2 0.05 -0.01 0.03 -0.04 1.46 1.49 1z99A13 LYS 39 HG3 0.08 0.13 0.16 -0.04 1.46 1.80 1z99A13 LYS 39 HD2 0.03 0.02 -0.18 -0.04 1.69 1.52 1z99A13 LYS 39 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.47 1z99A13 LYS 39 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1z99A13 LYS 39 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.01 1z99A13 GLY 40 H -0.05 0.02 0.10 -0.55 8.43 7.96 1z99A13 GLY 40 HA2 -0.05 -0.08 0.38 -0.51 4.01 3.75 1z99A13 GLY 40 HA3 -0.02 0.12 0.54 -0.51 4.01 4.14 1z99A13 SER 41 H -0.09 0.05 0.11 -0.55 8.46 7.99 1z99A13 SER 41 HA -0.03 0.23 0.29 -0.75 4.49 4.22 1z99A13 SER 41 HB2 -0.06 0.06 0.06 -0.04 3.95 3.97 1z99A13 SER 41 HB3 -0.10 0.02 0.05 -0.04 3.93 3.86 1z99A13 GLY 42 H -0.05 -0.02 -0.21 -0.55 8.43 7.61 1z99A13 GLY 42 HA2 -0.03 0.03 0.15 -0.51 4.01 3.65 1z99A13 GLY 42 HA3 -0.03 0.23 0.38 -0.51 4.01 4.08