============================================================================= 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 -10.177 -7.970 -3.378 -99.200 -91.000 HIS 5 0.900 -5.346 -8.379 -3.063 -99.200 -91.000 HIS 10 0.900 -1.885 -9.073 2.164 -99.200 -91.000 PHE 12 1.000 0.680 -4.003 4.133 -99.200 -91.000 PHE 25 1.000 2.123 0.130 -4.671 -99.200 -91.000 TRP 32 1.040 -9.569 9.910 -0.604 -99.200 -91.000 TRP6 32 1.020 -11.500 11.307 -0.817 -99.200 -91.000 TRP 34 1.040 -6.574 2.779 5.998 -99.200 -91.000 TRP6 34 1.020 -5.918 0.942 7.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z99A1 TYR 1 HA -0.12 0.02 0.11 -0.75 4.56 3.82 1z99A1 TYR 1 HB2 -0.42 0.02 0.04 -0.04 3.06 2.65 1z99A1 TYR 1 HB3 -0.16 0.03 0.05 -0.04 2.98 2.86 1z99A1 TYR 1 HD2 -0.65 -0.01 -0.13 -0.04 7.15 6.32 1z99A1 TYR 1 HE2 -0.12 0.01 -0.03 -0.04 6.85 6.66 1z99A1 LYS 2 H -0.40 0.27 0.08 -0.55 8.42 7.81 1z99A1 LYS 2 HA -0.17 0.08 0.21 -0.75 4.32 3.69 1z99A1 LYS 2 HB2 -0.19 -0.00 0.14 -0.04 1.87 1.78 1z99A1 LYS 2 HB3 -0.10 0.02 -0.08 -0.04 1.79 1.58 1z99A1 LYS 2 HG2 -0.35 0.02 0.03 -0.04 1.46 1.12 1z99A1 LYS 2 HG3 -0.17 0.02 0.02 -0.04 1.46 1.29 1z99A1 LYS 2 HD2 -0.06 -0.00 -0.03 -0.04 1.69 1.56 1z99A1 LYS 2 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.58 1z99A1 LYS 2 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.87 1z99A1 LYS 2 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.87 1z99A1 GLN 3 H -0.08 0.17 -0.08 -0.55 8.47 7.93 1z99A1 GLN 3 HA -0.03 0.10 0.24 -0.75 4.36 3.91 1z99A1 GLN 3 HB2 -0.05 0.03 0.04 -0.04 2.15 2.13 1z99A1 GLN 3 HB3 -0.03 -0.06 -0.13 -0.04 2.02 1.76 1z99A1 GLN 3 HG2 -0.07 -0.00 -0.04 -0.04 2.40 2.25 1z99A1 GLN 3 HG3 -0.05 0.02 0.01 -0.04 2.39 2.32 1z99A1 GLN 3 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 1z99A1 GLN 3 HE22 -0.04 0.07 -0.01 -0.04 7.69 7.66 1z99A1 CYS 4 H 0.02 0.09 -0.40 -0.55 8.50 7.67 1z99A1 CYS 4 HA 0.15 -0.06 0.33 -0.75 4.58 4.24 1z99A1 CYS 4 HB2 0.10 0.13 -0.06 -0.04 2.97 3.09 1z99A1 CYS 4 HB3 0.22 0.34 -0.08 -0.04 2.97 3.42 1z99A1 HIS 5 H 0.21 0.49 -0.14 -0.55 8.41 8.43 1z99A1 HIS 5 HA 0.05 0.02 0.06 -0.75 4.63 4.00 1z99A1 HIS 5 HB2 0.09 0.08 0.05 -0.04 3.26 3.44 1z99A1 HIS 5 HB3 0.05 -0.05 -0.02 -0.04 3.20 3.14 1z99A1 HIS 5 HD2 -0.00 0.08 -0.07 -0.04 6.97 6.93 1z99A1 HIS 5 HE1 -0.41 -0.04 -0.02 -0.04 7.75 7.24 1z99A1 LYS 6 H 0.08 0.41 -0.42 -0.55 8.42 7.94 1z99A1 LYS 6 HA 0.04 -0.00 0.46 -0.75 4.32 4.06 1z99A1 LYS 6 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1z99A1 LYS 6 HB3 -0.03 0.03 0.11 -0.04 1.79 1.86 1z99A1 LYS 6 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 1z99A1 LYS 6 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1z99A1 LYS 6 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 1z99A1 LYS 6 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1z99A1 LYS 6 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.89 1z99A1 LYS 6 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1z99A1 LYS 7 H -0.02 0.46 -0.04 -0.55 8.42 8.27 1z99A1 LYS 7 HA -0.02 0.09 0.57 -0.75 4.32 4.21 1z99A1 LYS 7 HB2 -0.39 0.01 0.10 -0.04 1.87 1.55 1z99A1 LYS 7 HB3 -0.21 -0.04 0.06 -0.04 1.79 1.55 1z99A1 LYS 7 HG2 -0.20 0.00 0.07 -0.04 1.46 1.29 1z99A1 LYS 7 HG3 -0.12 0.02 0.06 -0.04 1.46 1.38 1z99A1 LYS 7 HD2 -0.28 -0.01 -0.01 -0.04 1.69 1.35 1z99A1 LYS 7 HD3 -0.87 -0.03 -0.03 -0.04 1.68 0.71 1z99A1 LYS 7 HE2 -0.56 -0.01 -0.02 -0.04 2.99 2.36 1z99A1 LYS 7 HE3 -0.11 0.01 0.00 -0.04 2.99 2.86 1z99A1 GLY 8 H 0.08 0.53 -0.99 -0.55 8.43 7.50 1z99A1 GLY 8 HA2 0.07 0.11 0.30 -0.51 4.01 3.99 1z99A1 GLY 8 HA3 0.11 -0.02 0.42 -0.51 4.01 4.01 1z99A1 GLY 9 H 0.20 0.45 -0.58 -0.55 8.43 7.94 1z99A1 GLY 9 HA2 0.17 0.23 -0.11 -0.51 4.01 3.79 1z99A1 GLY 9 HA3 0.32 -0.05 -0.05 -0.51 4.01 3.72 1z99A1 HIS 10 H -0.02 0.42 0.21 -0.55 8.41 8.46 1z99A1 HIS 10 HA -0.27 0.08 0.23 -0.75 4.63 3.92 1z99A1 HIS 10 HB2 -0.12 0.03 0.14 -0.04 3.26 3.27 1z99A1 HIS 10 HB3 -0.83 0.04 -0.11 -0.04 3.20 2.26 1z99A1 HIS 10 HD2 -0.03 0.04 -0.03 -0.04 6.97 6.91 1z99A1 HIS 10 HE1 -0.09 -0.01 0.01 -0.04 7.75 7.62 1z99A1 CYS 11 H -0.51 -0.05 -0.18 -0.55 8.50 7.21 1z99A1 CYS 11 HA -0.07 0.06 0.44 -0.75 4.58 4.25 1z99A1 CYS 11 HB2 -0.05 0.13 0.44 -0.04 2.97 3.45 1z99A1 CYS 11 HB3 0.06 -0.08 0.07 -0.04 2.97 2.98 1z99A1 PHE 12 H 0.14 0.66 0.28 -0.55 8.34 8.87 1z99A1 PHE 12 HA 0.30 0.21 0.82 -0.75 4.62 5.20 1z99A1 PHE 12 HB2 0.02 -0.04 -0.17 -0.04 3.15 2.93 1z99A1 PHE 12 HB3 0.02 0.07 0.00 -0.04 3.06 3.11 1z99A1 PHE 12 HD2 0.07 0.03 -0.07 -0.04 7.28 7.26 1z99A1 PHE 12 HE2 0.04 0.13 -0.12 -0.04 7.38 7.39 1z99A1 PHE 12 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 1z99A1 PRO 13 HA -1.23 0.06 0.59 -0.51 4.44 3.35 1z99A1 PRO 13 HB2 -0.73 -0.09 0.01 -0.04 2.28 1.43 1z99A1 PRO 13 HB3 -2.33 0.09 0.09 -0.04 2.02 -0.16 1z99A1 PRO 13 HG2 -0.25 -0.01 0.03 -0.04 2.03 1.76 1z99A1 PRO 13 HG3 -0.29 0.11 0.05 -0.04 2.03 1.87 1z99A1 PRO 13 HD2 0.08 0.12 0.18 -0.04 3.68 4.02 1z99A1 PRO 13 HD3 0.30 0.20 0.19 -0.04 3.65 4.30 1z99A1 LYS 14 H -0.46 0.20 0.19 -0.55 8.42 7.80 1z99A1 LYS 14 HA -0.10 0.10 0.47 -0.75 4.32 4.03 1z99A1 LYS 14 HB2 -0.10 0.19 0.16 -0.04 1.87 2.09 1z99A1 LYS 14 HB3 -0.19 -0.06 0.17 -0.04 1.79 1.66 1z99A1 LYS 14 HG2 -0.08 0.01 -0.02 -0.04 1.46 1.33 1z99A1 LYS 14 HG3 -0.08 -0.01 -0.21 -0.04 1.46 1.11 1z99A1 LYS 14 HD2 -0.02 0.07 0.03 -0.04 1.69 1.72 1z99A1 LYS 14 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1z99A1 LYS 14 HE2 -0.05 -0.06 0.08 -0.04 2.99 2.92 1z99A1 LYS 14 HE3 -0.02 0.05 0.04 -0.04 2.99 3.02 1z99A1 GLU 15 H -0.27 0.03 -0.22 -0.55 8.60 7.58 1z99A1 GLU 15 HA -0.11 0.09 0.21 -0.75 4.29 3.72 1z99A1 GLU 15 HB2 -0.11 0.06 0.01 -0.04 2.09 2.02 1z99A1 GLU 15 HB3 -0.14 -0.00 0.05 -0.04 1.99 1.85 1z99A1 GLU 15 HG2 -0.28 -0.04 -0.01 -0.04 2.34 1.96 1z99A1 GLU 15 HG3 -0.24 -0.05 -0.12 -0.04 2.34 1.88 1z99A1 LYS 16 H -0.17 0.26 -0.58 -0.55 8.42 7.38 1z99A1 LYS 16 HA -0.10 0.04 0.39 -0.75 4.32 3.90 1z99A1 LYS 16 HB2 -0.15 -0.04 -0.00 -0.04 1.87 1.64 1z99A1 LYS 16 HB3 -0.11 -0.08 0.05 -0.04 1.79 1.60 1z99A1 LYS 16 HG2 0.01 -0.11 -0.14 -0.04 1.46 1.18 1z99A1 LYS 16 HG3 -0.08 0.03 -0.18 -0.04 1.46 1.20 1z99A1 LYS 16 HD2 -0.14 -0.06 -0.35 -0.04 1.69 1.10 1z99A1 LYS 16 HD3 -0.18 0.14 -0.74 -0.04 1.68 0.85 1z99A1 LYS 16 HE2 -1.34 -0.05 -0.14 -0.04 2.99 1.42 1z99A1 LYS 16 HE3 -0.57 -0.02 -0.15 -0.04 2.99 2.20 1z99A1 ILE 17 H -0.09 0.37 -0.33 -0.55 8.25 7.65 1z99A1 ILE 17 HA -0.06 -0.02 0.29 -0.75 4.18 3.64 1z99A1 ILE 17 HB -0.06 0.10 -0.28 -0.04 1.89 1.61 1z99A1 ILE 17 HG12 -0.04 -0.07 -0.04 -0.04 1.49 1.30 1z99A1 ILE 17 HG13 -0.06 0.07 0.03 -0.04 1.21 1.22 1z99A1 ILE 17 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.73 1z99A1 ILE 17 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 1z99A1 CYS 18 H -0.06 0.15 0.01 -0.55 8.50 8.05 1z99A1 CYS 18 HA -0.11 0.14 0.64 -0.75 4.58 4.50 1z99A1 CYS 18 HB2 -0.04 -0.08 0.00 -0.04 2.97 2.81 1z99A1 CYS 18 HB3 -0.05 0.05 -0.18 -0.04 2.97 2.75 1z99A1 LEU 19 H -0.06 0.32 0.18 -0.55 8.37 8.26 1z99A1 LEU 19 HA -0.03 -0.01 0.31 -0.75 4.35 3.87 1z99A1 LEU 19 HB2 -0.04 0.06 -0.16 -0.04 1.64 1.45 1z99A1 LEU 19 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.58 1z99A1 LEU 19 HG -0.02 -0.05 0.08 -0.04 1.64 1.61 1z99A1 LEU 19 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1z99A1 LEU 19 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1z99A1 PRO 20 HA -0.01 0.05 0.37 -0.51 4.44 4.33 1z99A1 PRO 20 HB2 -0.00 0.07 0.04 -0.04 2.28 2.35 1z99A1 PRO 20 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.10 1z99A1 PRO 20 HG2 0.00 0.05 0.07 -0.04 2.03 2.10 1z99A1 PRO 20 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 1z99A1 PRO 20 HD2 -0.01 0.14 0.29 -0.04 3.68 4.05 1z99A1 PRO 20 HD3 -0.02 0.08 0.29 -0.04 3.65 3.97 1z99A1 PRO 21 HA -0.01 0.16 0.22 -0.51 4.44 4.29 1z99A1 PRO 21 HB2 0.01 -0.07 0.16 -0.04 2.28 2.34 1z99A1 PRO 21 HB3 -0.01 0.11 0.11 -0.04 2.02 2.19 1z99A1 PRO 21 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1z99A1 PRO 21 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1z99A1 PRO 21 HD2 -0.00 0.12 0.15 -0.04 3.68 3.91 1z99A1 PRO 21 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 1z99A1 SER 22 H 0.02 0.18 0.08 -0.55 8.46 8.20 1z99A1 SER 22 HA 0.07 0.05 0.43 -0.75 4.49 4.29 1z99A1 SER 22 HB2 0.04 -0.03 -0.13 -0.04 3.95 3.79 1z99A1 SER 22 HB3 0.05 0.15 0.33 -0.04 3.93 4.42 1z99A1 SER 23 H 0.04 0.62 -0.29 -0.55 8.46 8.29 1z99A1 SER 23 HA 0.19 0.10 0.42 -0.75 4.49 4.45 1z99A1 SER 23 HB2 0.02 0.08 -0.05 -0.04 3.95 3.96 1z99A1 SER 23 HB3 0.09 -0.04 0.15 -0.04 3.93 4.09 1z99A1 ASP 24 H -0.07 0.05 -0.47 -0.55 8.40 7.37 1z99A1 ASP 24 HA -0.51 0.20 0.73 -0.75 4.63 4.30 1z99A1 ASP 24 HB2 -0.09 0.06 -0.10 -0.04 2.71 2.53 1z99A1 ASP 24 HB3 -0.09 -0.04 -0.06 -0.04 2.70 2.47 1z99A1 PHE 25 H -0.05 0.32 -0.35 -0.55 8.34 7.71 1z99A1 PHE 25 HA 0.03 0.02 0.37 -0.75 4.62 4.29 1z99A1 PHE 25 HB2 0.04 -0.02 -0.19 -0.04 3.15 2.94 1z99A1 PHE 25 HB3 0.03 0.04 0.03 -0.04 3.06 3.13 1z99A1 PHE 25 HD2 0.05 -0.01 -0.21 -0.04 7.28 7.07 1z99A1 PHE 25 HE2 0.06 -0.05 -0.10 -0.04 7.38 7.25 1z99A1 PHE 25 HZ 0.06 -0.09 -0.28 -0.04 7.32 6.97 1z99A1 GLY 26 H 0.02 0.42 0.20 -0.55 8.43 8.53 1z99A1 GLY 26 HA2 0.07 0.02 0.36 -0.51 4.01 3.94 1z99A1 GLY 26 HA3 0.13 0.04 0.66 -0.51 4.01 4.33 1z99A1 LYS 27 H 0.22 0.38 0.17 -0.55 8.42 8.64 1z99A1 LYS 27 HA 0.24 -0.02 0.49 -0.75 4.32 4.28 1z99A1 LYS 27 HB2 0.16 0.26 0.11 -0.04 1.87 2.36 1z99A1 LYS 27 HB3 0.14 -0.02 -0.12 -0.04 1.79 1.76 1z99A1 LYS 27 HG2 0.11 0.03 -0.19 -0.04 1.46 1.37 1z99A1 LYS 27 HG3 0.14 -0.28 -0.24 -0.04 1.46 1.04 1z99A1 LYS 27 HD2 0.18 0.11 -0.27 -0.04 1.69 1.67 1z99A1 LYS 27 HD3 0.21 0.12 -0.12 -0.04 1.68 1.84 1z99A1 LYS 27 HE2 0.25 -0.05 -0.05 -0.04 2.99 3.09 1z99A1 LYS 27 HE3 0.33 -0.34 0.15 -0.04 2.99 3.09 1z99A1 MET 28 H 0.20 -0.00 0.02 -0.55 8.47 8.13 1z99A1 MET 28 HA 0.03 0.24 0.75 -0.75 4.52 4.79 1z99A1 MET 28 HB2 0.16 -0.11 0.04 -0.04 2.15 2.20 1z99A1 MET 28 HB3 0.02 -0.07 -0.26 -0.04 2.03 1.68 1z99A1 MET 28 HG2 -0.15 0.02 -0.29 -0.04 2.63 2.17 1z99A1 MET 28 HG3 -0.02 0.06 -0.13 -0.04 2.56 2.43 1z99A1 MET 28 HE3 -0.23 0.01 -0.03 -0.04 2.10 1.81 1z99A1 ASP 29 H 0.10 0.06 0.06 -0.55 8.40 8.07 1z99A1 ASP 29 HA 0.01 0.24 0.64 -0.75 4.63 4.76 1z99A1 ASP 29 HB2 -0.01 0.07 -0.40 -0.04 2.71 2.32 1z99A1 ASP 29 HB3 0.01 -0.17 -0.14 -0.04 2.70 2.37 1z99A1 CYS 30 H 0.11 0.01 0.02 -0.55 8.50 8.09 1z99A1 CYS 30 HA 0.08 0.13 0.68 -0.75 4.58 4.71 1z99A1 CYS 30 HB2 0.19 0.04 -0.17 -0.04 2.97 2.99 1z99A1 CYS 30 HB3 0.22 -0.01 -0.03 -0.04 2.97 3.12 1z99A1 ARG 31 H 0.04 0.11 0.09 -0.55 8.46 8.14 1z99A1 ARG 31 HA 0.09 0.08 0.37 -0.75 4.34 4.13 1z99A1 ARG 31 HB2 0.09 -0.10 -0.18 -0.04 1.90 1.67 1z99A1 ARG 31 HB3 -0.03 0.07 0.02 -0.04 1.80 1.82 1z99A1 ARG 31 HG2 -0.19 0.06 0.08 -0.04 1.67 1.59 1z99A1 ARG 31 HG3 -0.23 -0.06 0.09 -0.04 1.67 1.42 1z99A1 ARG 31 HD2 -1.79 -0.04 -0.03 -0.04 3.22 1.31 1z99A1 ARG 31 HD3 -0.50 0.04 -0.01 -0.04 3.22 2.71 1z99A1 TRP 32 H 0.31 0.14 0.10 -0.55 7.97 7.97 1z99A1 TRP 32 HA 0.09 0.14 0.48 -0.75 4.62 4.57 1z99A1 TRP 32 HB2 0.04 0.04 0.12 -0.04 3.23 3.39 1z99A1 TRP 32 HB3 0.05 -0.03 0.23 -0.04 3.23 3.44 1z99A1 TRP 32 HD1 0.06 0.04 -0.04 -0.04 7.22 7.24 1z99A1 TRP 32 HE1 0.03 0.01 -0.03 -0.04 10.20 10.17 1z99A1 TRP 32 HE3 0.03 -0.02 0.04 -0.04 7.59 7.60 1z99A1 TRP 32 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.42 1z99A1 TRP 32 HZ3 0.02 -0.01 0.01 -0.04 7.13 7.11 1z99A1 TRP 32 HH2 0.02 -0.00 0.00 -0.04 7.19 7.17 1z99A1 ARG 33 H 0.35 0.53 0.24 -0.55 8.46 9.03 1z99A1 ARG 33 HA 0.11 0.01 0.27 -0.75 4.34 3.98 1z99A1 ARG 33 HB2 -0.02 0.16 0.39 -0.04 1.90 2.39 1z99A1 ARG 33 HB3 0.31 -0.07 0.07 -0.04 1.80 2.07 1z99A1 ARG 33 HG2 -0.02 -0.09 -0.07 -0.04 1.67 1.45 1z99A1 ARG 33 HG3 -0.02 -0.00 0.09 -0.04 1.67 1.70 1z99A1 ARG 33 HD2 -0.05 0.06 0.06 -0.04 3.22 3.24 1z99A1 ARG 33 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 1z99A1 TRP 34 H 0.55 0.18 -0.09 -0.55 7.97 8.05 1z99A1 TRP 34 HA 0.06 -0.12 0.56 -0.75 4.62 4.37 1z99A1 TRP 34 HB2 0.07 -0.04 0.08 -0.04 3.23 3.30 1z99A1 TRP 34 HB3 0.06 0.14 0.07 -0.04 3.23 3.46 1z99A1 TRP 34 HD1 0.04 -0.05 -0.14 -0.04 7.22 7.04 1z99A1 TRP 34 HE1 0.02 0.03 -0.05 -0.04 10.20 10.16 1z99A1 TRP 34 HE3 0.07 0.04 -0.45 -0.04 7.59 7.21 1z99A1 TRP 34 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.43 1z99A1 TRP 34 HZ3 0.10 0.08 -0.04 -0.04 7.13 7.23 1z99A1 TRP 34 HH2 0.05 0.03 -0.01 -0.04 7.19 7.22 1z99A1 LYS 35 H 0.20 0.65 0.37 -0.55 8.42 9.09 1z99A1 LYS 35 HA 0.14 0.18 0.86 -0.75 4.32 4.74 1z99A1 LYS 35 HB2 0.01 0.11 0.26 -0.04 1.87 2.21 1z99A1 LYS 35 HB3 0.04 0.03 0.04 -0.04 1.79 1.86 1z99A1 LYS 35 HG2 -0.00 -0.14 -0.33 -0.04 1.46 0.95 1z99A1 LYS 35 HG3 0.08 -0.07 -0.32 -0.04 1.46 1.11 1z99A1 LYS 35 HD2 -0.02 0.08 -0.01 -0.04 1.69 1.69 1z99A1 LYS 35 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1z99A1 LYS 35 HE2 -0.06 0.12 0.10 -0.04 2.99 3.11 1z99A1 LYS 35 HE3 -0.01 0.17 -0.38 -0.04 2.99 2.73 1z99A1 CYS 36 H -0.05 0.49 0.18 -0.55 8.50 8.57 1z99A1 CYS 36 HA -0.02 -0.04 0.69 -0.75 4.58 4.45 1z99A1 CYS 36 HB2 0.29 -0.15 -0.14 -0.04 2.97 2.93 1z99A1 CYS 36 HB3 0.25 0.11 -0.31 -0.04 2.97 2.98 1z99A1 CYS 37 H 0.07 0.15 0.11 -0.55 8.50 8.28 1z99A1 CYS 37 HA -0.38 0.43 0.86 -0.75 4.58 4.73 1z99A1 CYS 37 HB2 0.01 -0.07 -0.18 -0.04 2.97 2.69 1z99A1 CYS 37 HB3 0.29 -0.05 -0.13 -0.04 2.97 3.04 1z99A1 LYS 38 H 0.11 0.42 0.12 -0.55 8.42 8.52 1z99A1 LYS 38 HA 0.18 0.12 0.14 -0.75 4.32 4.01 1z99A1 LYS 38 HB2 0.11 -0.04 0.08 -0.04 1.87 1.97 1z99A1 LYS 38 HB3 0.11 0.01 -0.04 -0.04 1.79 1.83 1z99A1 LYS 38 HG2 0.16 0.13 0.08 -0.04 1.46 1.78 1z99A1 LYS 38 HG3 0.26 0.06 0.18 -0.04 1.46 1.92 1z99A1 LYS 38 HD2 0.13 -0.02 0.04 -0.04 1.69 1.79 1z99A1 LYS 38 HD3 0.10 -0.05 0.04 -0.04 1.68 1.73 1z99A1 LYS 38 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 1z99A1 LYS 38 HE3 0.08 0.01 -0.03 -0.04 2.99 3.01 1z99A1 LYS 39 H 0.15 0.57 0.31 -0.55 8.42 8.90 1z99A1 LYS 39 HA 0.26 -0.06 0.37 -0.75 4.32 4.14 1z99A1 LYS 39 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 1z99A1 LYS 39 HB3 0.18 -0.01 0.19 -0.04 1.79 2.11 1z99A1 LYS 39 HG2 0.10 0.11 0.25 -0.04 1.46 1.87 1z99A1 LYS 39 HG3 0.06 -0.03 0.16 -0.04 1.46 1.61 1z99A1 LYS 39 HD2 0.14 0.01 0.05 -0.04 1.69 1.85 1z99A1 LYS 39 HD3 0.06 -0.01 0.07 -0.04 1.68 1.76 1z99A1 LYS 39 HE2 0.03 -0.01 0.06 -0.04 2.99 3.02 1z99A1 LYS 39 HE3 0.02 -0.01 0.05 -0.04 2.99 3.00 1z99A1 GLY 40 H 0.10 0.28 0.17 -0.55 8.43 8.43 1z99A1 GLY 40 HA2 -0.01 -0.05 0.52 -0.51 4.01 3.96 1z99A1 GLY 40 HA3 0.02 0.09 0.16 -0.51 4.01 3.77 1z99A1 SER 41 H -0.08 -0.01 0.12 -0.55 8.46 7.94 1z99A1 SER 41 HA -0.05 0.19 0.18 -0.75 4.49 4.05 1z99A1 SER 41 HB2 -0.10 0.11 0.20 -0.04 3.95 4.12 1z99A1 SER 41 HB3 -0.11 0.13 0.13 -0.04 3.93 4.04 1z99A1 GLY 42 H -0.13 0.01 0.10 -0.55 8.43 7.86 1z99A1 GLY 42 HA2 -0.06 0.13 0.33 -0.51 4.01 3.90 1z99A1 GLY 42 HA3 -0.08 0.14 0.17 -0.51 4.01 3.73