============================================================================= 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 -8.977 -8.808 -2.742 -99.200 -91.000 HIS 5 0.900 -4.660 -8.657 -3.049 -99.200 -91.000 HIS 10 0.900 -2.952 -9.226 0.975 -99.200 -91.000 PHE 12 1.000 0.343 -4.286 3.688 -99.200 -91.000 PHE 25 1.000 2.222 -0.364 -4.498 -99.200 -91.000 TRP 32 1.040 -7.937 10.658 0.360 -99.200 -91.000 TRP6 32 1.020 -9.843 12.014 0.897 -99.200 -91.000 TRP 34 1.040 -6.622 2.464 6.019 -99.200 -91.000 TRP6 34 1.020 -5.992 0.461 7.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z99A14 TYR 1 HA -0.06 -0.03 0.19 -0.75 4.56 3.90 1z99A14 TYR 1 HB2 -0.23 0.06 0.15 -0.04 3.06 3.00 1z99A14 TYR 1 HB3 -0.13 0.05 0.09 -0.04 2.98 2.94 1z99A14 TYR 1 HD2 -0.43 -0.02 -0.20 -0.04 7.15 6.46 1z99A14 TYR 1 HE2 -0.19 0.01 -0.02 -0.04 6.85 6.60 1z99A14 LYS 2 H -0.16 0.28 0.12 -0.55 8.42 8.11 1z99A14 LYS 2 HA 0.07 0.08 0.22 -0.75 4.32 3.94 1z99A14 LYS 2 HB2 -0.09 0.01 0.17 -0.04 1.87 1.93 1z99A14 LYS 2 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1z99A14 LYS 2 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1z99A14 LYS 2 HG3 -0.18 0.02 0.05 -0.04 1.46 1.30 1z99A14 LYS 2 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 1z99A14 LYS 2 HD3 -0.13 0.01 0.04 -0.04 1.68 1.56 1z99A14 LYS 2 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1z99A14 LYS 2 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1z99A14 GLN 3 H 0.01 0.14 -0.09 -0.55 8.47 7.97 1z99A14 GLN 3 HA 0.01 0.14 0.45 -0.75 4.36 4.21 1z99A14 GLN 3 HB2 -0.00 0.04 0.06 -0.04 2.15 2.20 1z99A14 GLN 3 HB3 0.02 -0.08 -0.03 -0.04 2.02 1.89 1z99A14 GLN 3 HG2 -0.01 -0.01 -0.12 -0.04 2.40 2.21 1z99A14 GLN 3 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 1z99A14 GLN 3 HE21 0.01 -0.00 -0.09 -0.04 6.97 6.85 1z99A14 GLN 3 HE22 0.01 0.07 -0.10 -0.04 7.69 7.63 1z99A14 CYS 4 H 0.09 0.15 -0.31 -0.55 8.50 7.88 1z99A14 CYS 4 HA 0.11 -0.06 0.45 -0.75 4.58 4.34 1z99A14 CYS 4 HB2 0.16 0.05 0.12 -0.04 2.97 3.26 1z99A14 CYS 4 HB3 0.20 0.39 -0.06 -0.04 2.97 3.47 1z99A14 HIS 5 H 0.30 0.56 -0.02 -0.55 8.41 8.71 1z99A14 HIS 5 HA -0.05 0.08 0.18 -0.75 4.63 4.08 1z99A14 HIS 5 HB2 0.03 0.04 0.08 -0.04 3.26 3.37 1z99A14 HIS 5 HB3 -0.06 -0.04 0.02 -0.04 3.20 3.07 1z99A14 HIS 5 HD2 -0.14 0.05 0.16 -0.04 6.97 6.99 1z99A14 HIS 5 HE1 -1.10 -0.04 -0.02 -0.04 7.75 6.54 1z99A14 LYS 6 H 0.08 0.35 -0.32 -0.55 8.42 7.97 1z99A14 LYS 6 HA 0.01 0.02 0.46 -0.75 4.32 4.05 1z99A14 LYS 6 HB2 0.01 0.04 0.17 -0.04 1.87 2.05 1z99A14 LYS 6 HB3 -0.03 0.13 0.13 -0.04 1.79 1.98 1z99A14 LYS 6 HG2 -0.02 0.00 0.11 -0.04 1.46 1.51 1z99A14 LYS 6 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1z99A14 LYS 6 HD2 -0.06 0.05 -0.09 -0.04 1.69 1.55 1z99A14 LYS 6 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.56 1z99A14 LYS 6 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1z99A14 LYS 6 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1z99A14 LYS 7 H -0.10 0.43 -0.17 -0.55 8.42 8.02 1z99A14 LYS 7 HA -0.21 0.11 0.67 -0.75 4.32 4.13 1z99A14 LYS 7 HB2 -0.56 0.02 0.09 -0.04 1.87 1.39 1z99A14 LYS 7 HB3 -1.01 -0.09 -0.01 -0.04 1.79 0.64 1z99A14 LYS 7 HG2 -2.17 -0.07 0.01 -0.04 1.46 -0.81 1z99A14 LYS 7 HG3 -0.60 0.02 0.14 -0.04 1.46 0.98 1z99A14 LYS 7 HD2 -0.27 0.03 -0.01 -0.04 1.69 1.40 1z99A14 LYS 7 HD3 -0.42 -0.01 -0.02 -0.04 1.68 1.20 1z99A14 LYS 7 HE2 -0.34 -0.03 -0.01 -0.04 2.99 2.57 1z99A14 LYS 7 HE3 -0.17 0.01 0.01 -0.04 2.99 2.80 1z99A14 GLY 8 H -0.02 0.52 -0.65 -0.55 8.43 7.73 1z99A14 GLY 8 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 1z99A14 GLY 8 HA3 0.06 0.04 0.60 -0.51 4.01 4.20 1z99A14 GLY 9 H 0.10 0.42 -0.36 -0.55 8.43 8.05 1z99A14 GLY 9 HA2 0.09 0.34 0.60 -0.51 4.01 4.54 1z99A14 GLY 9 HA3 0.27 -0.13 -0.05 -0.51 4.01 3.58 1z99A14 HIS 10 H -0.34 0.16 0.08 -0.55 8.41 7.76 1z99A14 HIS 10 HA -0.35 0.17 0.50 -0.75 4.63 4.19 1z99A14 HIS 10 HB2 -0.20 0.00 0.11 -0.04 3.26 3.13 1z99A14 HIS 10 HB3 -0.27 0.06 0.09 -0.04 3.20 3.04 1z99A14 HIS 10 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 1z99A14 HIS 10 HE1 -0.10 0.01 -0.02 -0.04 7.75 7.59 1z99A14 CYS 11 H -0.88 0.05 -0.05 -0.55 8.50 7.07 1z99A14 CYS 11 HA -0.06 0.13 0.44 -0.75 4.58 4.33 1z99A14 CYS 11 HB2 0.02 0.20 0.10 -0.04 2.97 3.26 1z99A14 CYS 11 HB3 0.02 -0.03 0.07 -0.04 2.97 2.98 1z99A14 PHE 12 H 0.11 0.78 0.23 -0.55 8.34 8.91 1z99A14 PHE 12 HA 0.33 0.23 0.81 -0.75 4.62 5.23 1z99A14 PHE 12 HB2 0.03 -0.04 -0.15 -0.04 3.15 2.95 1z99A14 PHE 12 HB3 0.02 0.08 0.02 -0.04 3.06 3.15 1z99A14 PHE 12 HD2 0.06 0.09 -0.04 -0.04 7.28 7.35 1z99A14 PHE 12 HE2 0.02 0.19 -0.12 -0.04 7.38 7.42 1z99A14 PHE 12 HZ 0.01 0.02 0.03 -0.04 7.32 7.34 1z99A14 PRO 13 HA -0.97 0.07 0.46 -0.51 4.44 3.49 1z99A14 PRO 13 HB2 -0.78 -0.06 0.06 -0.04 2.28 1.47 1z99A14 PRO 13 HB3 -2.38 0.09 0.09 -0.04 2.02 -0.22 1z99A14 PRO 13 HG2 -0.30 0.00 0.03 -0.04 2.03 1.72 1z99A14 PRO 13 HG3 -0.47 0.11 0.05 -0.04 2.03 1.69 1z99A14 PRO 13 HD2 0.05 0.12 0.18 -0.04 3.68 3.98 1z99A14 PRO 13 HD3 0.18 0.20 0.17 -0.04 3.65 4.17 1z99A14 LYS 14 H -0.37 0.35 0.26 -0.55 8.42 8.10 1z99A14 LYS 14 HA -0.08 0.08 0.40 -0.75 4.32 3.96 1z99A14 LYS 14 HB2 -0.08 0.13 0.02 -0.04 1.87 1.90 1z99A14 LYS 14 HB3 -0.19 -0.00 0.19 -0.04 1.79 1.75 1z99A14 LYS 14 HG2 -0.09 0.00 -0.04 -0.04 1.46 1.30 1z99A14 LYS 14 HG3 -0.08 -0.01 -0.19 -0.04 1.46 1.14 1z99A14 LYS 14 HD2 -0.01 0.07 -0.03 -0.04 1.69 1.67 1z99A14 LYS 14 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 1z99A14 LYS 14 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1z99A14 LYS 14 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1z99A14 GLU 15 H -0.28 0.04 -0.21 -0.55 8.60 7.61 1z99A14 GLU 15 HA -0.11 0.09 0.24 -0.75 4.29 3.75 1z99A14 GLU 15 HB2 -0.13 0.06 -0.02 -0.04 2.09 1.96 1z99A14 GLU 15 HB3 -0.16 0.01 0.06 -0.04 1.99 1.86 1z99A14 GLU 15 HG2 -0.34 -0.04 0.02 -0.04 2.34 1.93 1z99A14 GLU 15 HG3 -0.27 -0.05 -0.12 -0.04 2.34 1.86 1z99A14 LYS 16 H -0.16 0.25 -0.70 -0.55 8.42 7.25 1z99A14 LYS 16 HA -0.10 0.05 0.32 -0.75 4.32 3.84 1z99A14 LYS 16 HB2 -0.11 -0.04 -0.01 -0.04 1.87 1.66 1z99A14 LYS 16 HB3 -0.10 -0.08 0.04 -0.04 1.79 1.61 1z99A14 LYS 16 HG2 0.10 -0.15 -0.20 -0.04 1.46 1.17 1z99A14 LYS 16 HG3 -0.02 0.03 -0.17 -0.04 1.46 1.25 1z99A14 LYS 16 HD2 -0.00 -0.09 -0.26 -0.04 1.69 1.30 1z99A14 LYS 16 HD3 -0.09 0.14 -0.90 -0.04 1.68 0.79 1z99A14 LYS 16 HE2 -0.49 -0.04 -0.08 -0.04 2.99 2.34 1z99A14 LYS 16 HE3 -0.38 -0.05 -0.11 -0.04 2.99 2.42 1z99A14 ILE 17 H -0.07 0.29 -0.34 -0.55 8.25 7.58 1z99A14 ILE 17 HA -0.04 -0.02 0.29 -0.75 4.18 3.65 1z99A14 ILE 17 HB -0.06 0.09 -0.29 -0.04 1.89 1.60 1z99A14 ILE 17 HG12 -0.04 -0.05 -0.01 -0.04 1.49 1.36 1z99A14 ILE 17 HG13 -0.05 0.21 0.06 -0.04 1.21 1.38 1z99A14 ILE 17 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1z99A14 ILE 17 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 1z99A14 CYS 18 H -0.03 0.06 -0.03 -0.55 8.50 7.95 1z99A14 CYS 18 HA -0.06 0.09 0.47 -0.75 4.58 4.32 1z99A14 CYS 18 HB2 0.00 -0.08 -0.03 -0.04 2.97 2.82 1z99A14 CYS 18 HB3 -0.03 0.03 -0.15 -0.04 2.97 2.78 1z99A14 LEU 19 H -0.04 0.14 0.23 -0.55 8.37 8.15 1z99A14 LEU 19 HA -0.02 0.02 0.55 -0.75 4.35 4.14 1z99A14 LEU 19 HB2 -0.03 0.10 -0.01 -0.04 1.64 1.66 1z99A14 LEU 19 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 1z99A14 LEU 19 HG -0.02 -0.06 0.07 -0.04 1.64 1.60 1z99A14 LEU 19 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 1z99A14 LEU 19 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1z99A14 PRO 20 HA -0.01 0.11 0.37 -0.51 4.44 4.40 1z99A14 PRO 20 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 1z99A14 PRO 20 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1z99A14 PRO 20 HG2 0.01 -0.08 0.01 -0.04 2.03 1.93 1z99A14 PRO 20 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1z99A14 PRO 20 HD2 0.00 0.17 0.55 -0.04 3.68 4.36 1z99A14 PRO 20 HD3 -0.01 0.09 0.13 -0.04 3.65 3.82 1z99A14 PRO 21 HA -0.01 0.14 0.47 -0.51 4.44 4.53 1z99A14 PRO 21 HB2 0.00 0.07 0.18 -0.04 2.28 2.49 1z99A14 PRO 21 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1z99A14 PRO 21 HG2 0.00 0.04 0.13 -0.04 2.03 2.15 1z99A14 PRO 21 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1z99A14 PRO 21 HD2 0.00 0.10 0.11 -0.04 3.68 3.84 1z99A14 PRO 21 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 1z99A14 SER 22 H 0.01 0.48 0.09 -0.55 8.46 8.49 1z99A14 SER 22 HA 0.04 0.20 0.72 -0.75 4.49 4.70 1z99A14 SER 22 HB2 0.04 -0.03 0.02 -0.04 3.95 3.94 1z99A14 SER 22 HB3 0.04 0.02 -0.01 -0.04 3.93 3.94 1z99A14 SER 23 H 0.04 0.24 0.12 -0.55 8.46 8.31 1z99A14 SER 23 HA 0.22 0.16 0.61 -0.75 4.49 4.73 1z99A14 SER 23 HB2 0.07 0.01 0.02 -0.04 3.95 4.01 1z99A14 SER 23 HB3 0.16 0.02 0.17 -0.04 3.93 4.24 1z99A14 ASP 24 H -0.02 0.07 -0.34 -0.55 8.40 7.56 1z99A14 ASP 24 HA -0.36 0.12 0.78 -0.75 4.63 4.41 1z99A14 ASP 24 HB2 -0.07 0.06 -0.01 -0.04 2.71 2.65 1z99A14 ASP 24 HB3 -0.05 -0.01 0.11 -0.04 2.70 2.70 1z99A14 PHE 25 H -0.88 0.35 -0.45 -0.55 8.34 6.80 1z99A14 PHE 25 HA 0.03 0.10 0.05 -0.75 4.62 4.05 1z99A14 PHE 25 HB2 0.03 0.05 -0.08 -0.04 3.15 3.11 1z99A14 PHE 25 HB3 0.03 0.05 -0.00 -0.04 3.06 3.10 1z99A14 PHE 25 HD2 0.04 0.02 -0.10 -0.04 7.28 7.20 1z99A14 PHE 25 HE2 0.03 -0.06 -0.13 -0.04 7.38 7.19 1z99A14 PHE 25 HZ 0.02 -0.09 -0.40 -0.04 7.32 6.80 1z99A14 GLY 26 H 0.19 -0.02 -0.00 -0.55 8.43 8.06 1z99A14 GLY 26 HA2 0.08 0.06 0.43 -0.51 4.01 4.07 1z99A14 GLY 26 HA3 0.13 0.09 0.34 -0.51 4.01 4.06 1z99A14 LYS 27 H 0.07 0.04 0.10 -0.55 8.42 8.07 1z99A14 LYS 27 HA 0.17 -0.16 0.27 -0.75 4.32 3.84 1z99A14 LYS 27 HB2 0.16 -0.10 0.02 -0.04 1.87 1.91 1z99A14 LYS 27 HB3 0.13 0.05 0.08 -0.04 1.79 2.01 1z99A14 LYS 27 HG2 0.18 0.08 -0.04 -0.04 1.46 1.64 1z99A14 LYS 27 HG3 0.13 0.20 0.06 -0.04 1.46 1.81 1z99A14 LYS 27 HD2 0.11 0.08 -0.19 -0.04 1.69 1.65 1z99A14 LYS 27 HD3 0.14 -0.21 -0.17 -0.04 1.68 1.40 1z99A14 LYS 27 HE2 0.21 -0.03 -0.18 -0.04 2.99 2.94 1z99A14 LYS 27 HE3 0.10 -0.05 -0.05 -0.04 2.99 2.95 1z99A14 MET 28 H 0.18 -0.05 -0.14 -0.55 8.47 7.92 1z99A14 MET 28 HA 0.10 0.30 0.63 -0.75 4.52 4.80 1z99A14 MET 28 HB2 0.19 -0.08 -0.01 -0.04 2.15 2.20 1z99A14 MET 28 HB3 0.07 -0.04 -0.23 -0.04 2.03 1.78 1z99A14 MET 28 HG2 0.27 0.01 -0.57 -0.04 2.63 2.29 1z99A14 MET 28 HG3 -0.04 0.04 -0.09 -0.04 2.56 2.43 1z99A14 MET 28 HE3 -0.18 0.05 -0.07 -0.04 2.10 1.86 1z99A14 ASP 29 H 0.09 0.11 -0.01 -0.55 8.40 8.03 1z99A14 ASP 29 HA 0.04 0.16 0.42 -0.75 4.63 4.49 1z99A14 ASP 29 HB2 0.05 -0.26 0.05 -0.04 2.71 2.51 1z99A14 ASP 29 HB3 0.06 0.11 -0.01 -0.04 2.70 2.82 1z99A14 CYS 30 H 0.11 -0.02 -0.94 -0.55 8.50 7.10 1z99A14 CYS 30 HA 0.07 0.07 0.34 -0.75 4.58 4.30 1z99A14 CYS 30 HB2 0.17 0.27 -0.38 -0.04 2.97 2.99 1z99A14 CYS 30 HB3 0.18 -0.02 -0.14 -0.04 2.97 2.95 1z99A14 ARG 31 H 0.03 0.07 0.11 -0.55 8.46 8.12 1z99A14 ARG 31 HA 0.11 0.09 0.50 -0.75 4.34 4.29 1z99A14 ARG 31 HB2 0.21 -0.10 -0.08 -0.04 1.90 1.89 1z99A14 ARG 31 HB3 0.04 0.01 0.09 -0.04 1.80 1.90 1z99A14 ARG 31 HG2 -0.18 0.08 0.10 -0.04 1.67 1.63 1z99A14 ARG 31 HG3 -0.30 -0.03 0.09 -0.04 1.67 1.40 1z99A14 ARG 31 HD2 -1.77 -0.03 -0.03 -0.04 3.22 1.35 1z99A14 ARG 31 HD3 -0.38 0.01 0.01 -0.04 3.22 2.82 1z99A14 TRP 32 H 0.31 0.11 0.18 -0.55 7.97 8.03 1z99A14 TRP 32 HA 0.08 0.22 0.38 -0.75 4.62 4.55 1z99A14 TRP 32 HB2 0.05 0.07 0.12 -0.04 3.23 3.43 1z99A14 TRP 32 HB3 0.06 -0.08 0.18 -0.04 3.23 3.35 1z99A14 TRP 32 HD1 0.05 0.05 0.09 -0.04 7.22 7.37 1z99A14 TRP 32 HE1 0.03 0.01 -0.01 -0.04 10.20 10.18 1z99A14 TRP 32 HE3 0.03 -0.02 0.03 -0.04 7.59 7.59 1z99A14 TRP 32 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.42 1z99A14 TRP 32 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.11 1z99A14 TRP 32 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.16 1z99A14 ARG 33 H 0.10 -0.03 -0.15 -0.55 8.46 7.83 1z99A14 ARG 33 HA -0.16 0.18 0.62 -0.75 4.34 4.23 1z99A14 ARG 33 HB2 -0.20 -0.01 0.07 -0.04 1.90 1.72 1z99A14 ARG 33 HB3 0.25 -0.03 -0.01 -0.04 1.80 1.97 1z99A14 ARG 33 HG2 -0.10 -0.06 0.09 -0.04 1.67 1.55 1z99A14 ARG 33 HG3 -0.18 0.05 0.11 -0.04 1.67 1.62 1z99A14 ARG 33 HD2 -0.15 0.01 0.02 -0.04 3.22 3.05 1z99A14 ARG 33 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1z99A14 TRP 34 H 0.34 0.46 -0.60 -0.55 7.97 7.62 1z99A14 TRP 34 HA 0.02 -0.14 0.80 -0.75 4.62 4.54 1z99A14 TRP 34 HB2 0.04 -0.04 0.01 -0.04 3.23 3.19 1z99A14 TRP 34 HB3 0.03 0.06 0.01 -0.04 3.23 3.30 1z99A14 TRP 34 HD1 -0.02 -0.17 -0.36 -0.04 7.22 6.63 1z99A14 TRP 34 HE1 -0.01 0.03 -0.07 -0.04 10.20 10.10 1z99A14 TRP 34 HE3 0.06 -0.01 -0.54 -0.04 7.59 7.06 1z99A14 TRP 34 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.41 1z99A14 TRP 34 HZ3 0.11 0.09 -0.08 -0.04 7.13 7.21 1z99A14 TRP 34 HH2 0.05 0.03 -0.02 -0.04 7.19 7.21 1z99A14 LYS 35 H 0.27 0.66 0.26 -0.55 8.42 9.06 1z99A14 LYS 35 HA 0.14 0.11 0.46 -0.75 4.32 4.27 1z99A14 LYS 35 HB2 -0.00 -0.14 0.18 -0.04 1.87 1.87 1z99A14 LYS 35 HB3 0.06 0.17 -0.11 -0.04 1.79 1.87 1z99A14 LYS 35 HG2 0.02 -0.08 -0.46 -0.04 1.46 0.90 1z99A14 LYS 35 HG3 0.06 -0.05 -0.31 -0.04 1.46 1.11 1z99A14 LYS 35 HD2 -0.04 0.04 -0.08 -0.04 1.69 1.57 1z99A14 LYS 35 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.59 1z99A14 LYS 35 HE2 -0.04 0.05 0.07 -0.04 2.99 3.03 1z99A14 LYS 35 HE3 -0.01 -0.13 -0.09 -0.04 2.99 2.73 1z99A14 CYS 36 H -0.07 0.39 0.21 -0.55 8.50 8.48 1z99A14 CYS 36 HA -0.18 -0.00 0.47 -0.75 4.58 4.11 1z99A14 CYS 36 HB2 0.22 -0.12 -0.16 -0.04 2.97 2.87 1z99A14 CYS 36 HB3 0.20 0.12 -0.23 -0.04 2.97 3.02 1z99A14 CYS 37 H -0.05 0.29 0.13 -0.55 8.50 8.32 1z99A14 CYS 37 HA -0.61 0.34 0.55 -0.75 4.58 4.11 1z99A14 CYS 37 HB2 0.00 -0.06 -0.16 -0.04 2.97 2.71 1z99A14 CYS 37 HB3 0.29 -0.02 -0.20 -0.04 2.97 3.00 1z99A14 LYS 38 H 0.18 0.25 0.06 -0.55 8.42 8.36 1z99A14 LYS 38 HA 0.20 0.21 0.30 -0.75 4.32 4.28 1z99A14 LYS 38 HB2 0.13 -0.07 0.08 -0.04 1.87 1.97 1z99A14 LYS 38 HB3 0.11 0.11 -0.02 -0.04 1.79 1.94 1z99A14 LYS 38 HG2 0.24 0.15 0.15 -0.04 1.46 1.95 1z99A14 LYS 38 HG3 0.16 -0.06 0.09 -0.04 1.46 1.61 1z99A14 LYS 38 HD2 0.08 0.01 0.11 -0.04 1.69 1.85 1z99A14 LYS 38 HD3 0.07 0.04 0.04 -0.04 1.68 1.79 1z99A14 LYS 38 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 1z99A14 LYS 38 HE3 0.07 0.02 0.01 -0.04 2.99 3.05 1z99A14 LYS 39 H 0.16 0.41 0.28 -0.55 8.42 8.72 1z99A14 LYS 39 HA 0.33 -0.10 0.51 -0.75 4.32 4.30 1z99A14 LYS 39 HB2 0.08 -0.03 0.04 -0.04 1.87 1.92 1z99A14 LYS 39 HB3 0.22 -0.05 0.15 -0.04 1.79 2.07 1z99A14 LYS 39 HG2 0.10 0.19 0.20 -0.04 1.46 1.91 1z99A14 LYS 39 HG3 0.07 -0.01 0.16 -0.04 1.46 1.64 1z99A14 LYS 39 HD2 0.04 -0.04 0.02 -0.04 1.69 1.66 1z99A14 LYS 39 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 1z99A14 LYS 39 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1z99A14 LYS 39 HE3 0.04 0.03 0.04 -0.04 2.99 3.06 1z99A14 GLY 40 H -0.04 0.02 0.14 -0.55 8.43 8.01 1z99A14 GLY 40 HA2 -0.06 -0.13 0.41 -0.51 4.01 3.71 1z99A14 GLY 40 HA3 -0.01 0.20 0.68 -0.51 4.01 4.37 1z99A14 SER 41 H -0.11 0.03 0.16 -0.55 8.46 8.00 1z99A14 SER 41 HA -0.04 0.26 0.68 -0.75 4.49 4.64 1z99A14 SER 41 HB2 -0.06 0.09 0.10 -0.04 3.95 4.04 1z99A14 SER 41 HB3 -0.08 -0.04 0.20 -0.04 3.93 3.97 1z99A14 GLY 42 H -0.04 -0.19 -0.33 -0.55 8.43 7.32 1z99A14 GLY 42 HA2 -0.03 0.08 0.11 -0.51 4.01 3.66 1z99A14 GLY 42 HA3 -0.03 0.23 -0.41 -0.51 4.01 3.29