============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 29 1.040 1.448 6.843 -2.703 -99.200 -91.000 TRP6 29 1.020 0.728 5.817 -0.704 -99.200 -91.000 HIS 33 0.900 12.860 2.770 7.194 -99.200 -91.000 TRP 36 1.040 15.655 -10.145 5.799 -99.200 -91.000 TRP6 36 1.020 16.946 -8.228 5.301 -99.200 -91.000 TRP 62 1.040 2.575 -14.489 5.806 -99.200 -91.000 TRP6 62 1.020 1.318 -14.903 7.754 -99.200 -91.000 TYR 65 0.840 3.669 -6.172 17.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kz4A17 MET 1 HA -0.00 -0.10 0.18 -0.75 4.52 3.83 2kz4A17 MET 1 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.12 2kz4A17 MET 1 HB3 0.00 0.01 -0.11 -0.04 2.03 1.90 2kz4A17 MET 1 HG2 -0.00 -0.03 0.01 -0.04 2.63 2.56 2kz4A17 MET 1 HG3 -0.01 0.01 0.02 -0.04 2.56 2.54 2kz4A17 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 2kz4A17 ASN 2 H -0.01 0.10 0.03 -0.55 8.53 8.10 2kz4A17 ASN 2 HA -0.00 0.06 0.59 -0.75 4.76 4.66 2kz4A17 ASN 2 HB2 -0.01 -0.00 0.12 -0.04 2.88 2.94 2kz4A17 ASN 2 HB3 -0.01 -0.03 -0.07 -0.04 2.79 2.64 2kz4A17 ASN 2 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 2kz4A17 ASN 2 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 2kz4A17 ILE 3 H -0.00 0.26 0.22 -0.55 8.25 8.19 2kz4A17 ILE 3 HA 0.01 0.16 0.69 -0.75 4.18 4.28 2kz4A17 ILE 3 HB -0.03 -0.01 0.13 -0.04 1.89 1.95 2kz4A17 ILE 3 HG12 -0.02 -0.00 -0.19 -0.04 1.49 1.24 2kz4A17 ILE 3 HG13 -0.04 0.02 0.01 -0.04 1.21 1.16 2kz4A17 ILE 3 HG23 -0.01 0.07 0.01 -0.04 0.93 0.96 2kz4A17 ILE 3 HD13 -0.01 -0.02 0.10 -0.04 0.88 0.91 2kz4A17 GLY 4 H 0.02 0.06 -0.14 -0.55 8.43 7.82 2kz4A17 GLY 4 HA2 0.08 0.22 0.65 -0.51 4.01 4.45 2kz4A17 GLY 4 HA3 0.05 0.05 0.30 -0.51 4.01 3.90 2kz4A17 ARG 5 H 0.04 0.23 -0.73 -0.55 8.46 7.45 2kz4A17 ARG 5 HA -0.00 0.11 0.52 -0.75 4.34 4.21 2kz4A17 ARG 5 HB2 0.03 0.04 -0.14 -0.04 1.90 1.78 2kz4A17 ARG 5 HB3 -0.05 -0.03 -0.03 -0.04 1.80 1.65 2kz4A17 ARG 5 HG2 -0.04 -0.04 -0.05 -0.04 1.67 1.50 2kz4A17 ARG 5 HG3 -0.00 0.19 -0.13 -0.04 1.67 1.69 2kz4A17 ARG 5 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 2kz4A17 ARG 5 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 2kz4A17 LEU 6 H 0.12 0.09 -0.40 -0.55 8.37 7.64 2kz4A17 LEU 6 HA 0.12 0.02 0.25 -0.75 4.35 3.98 2kz4A17 LEU 6 HB2 0.36 0.03 0.08 -0.04 1.64 2.06 2kz4A17 LEU 6 HB3 0.27 0.02 -0.25 -0.04 1.64 1.64 2kz4A17 LEU 6 HG 0.22 0.01 -0.14 -0.04 1.64 1.69 2kz4A17 LEU 6 HD13 0.18 0.01 -0.41 -0.04 0.93 0.67 2kz4A17 LEU 6 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 2kz4A17 ARG 7 H 0.06 0.09 0.30 -0.55 8.46 8.36 2kz4A17 ARG 7 HA 0.03 0.11 0.46 -0.75 4.34 4.19 2kz4A17 ARG 7 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 2kz4A17 ARG 7 HB3 0.01 0.05 0.06 -0.04 1.80 1.88 2kz4A17 ARG 7 HG2 0.03 -0.03 0.30 -0.04 1.67 1.93 2kz4A17 ARG 7 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 2kz4A17 ARG 7 HD2 0.00 0.06 0.02 -0.04 3.22 3.26 2kz4A17 ARG 7 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.10 2kz4A17 ASP 8 H -0.00 0.40 0.22 -0.55 8.40 8.48 2kz4A17 ASP 8 HA -0.12 0.17 0.55 -0.75 4.63 4.48 2kz4A17 ASP 8 HB2 -0.02 -0.03 -0.01 -0.04 2.71 2.62 2kz4A17 ASP 8 HB3 -0.01 -0.10 -0.15 -0.04 2.70 2.40 2kz4A17 ARG 9 H -0.12 0.18 0.13 -0.55 8.46 8.09 2kz4A17 ARG 9 HA -0.13 0.16 0.67 -0.75 4.34 4.29 2kz4A17 ARG 9 HB2 -0.25 -0.08 -0.07 -0.04 1.90 1.45 2kz4A17 ARG 9 HB3 -0.21 0.07 -0.16 -0.04 1.80 1.46 2kz4A17 ARG 9 HG2 -0.95 0.00 -0.22 -0.04 1.67 0.47 2kz4A17 ARG 9 HG3 -0.79 0.02 -0.42 -0.04 1.67 0.44 2kz4A17 ARG 9 HD2 -0.59 0.06 -0.17 -0.04 3.22 2.48 2kz4A17 ARG 9 HD3 -1.60 0.02 -0.12 -0.04 3.22 1.48 2kz4A17 ILE 10 H 0.00 0.74 0.23 -0.55 8.25 8.67 2kz4A17 ILE 10 HA -0.02 -0.12 0.89 -0.75 4.18 4.17 2kz4A17 ILE 10 HB -0.00 0.07 -0.25 -0.04 1.89 1.67 2kz4A17 ILE 10 HG12 0.04 0.01 -0.51 -0.04 1.49 0.99 2kz4A17 ILE 10 HG13 0.02 -0.00 -0.27 -0.04 1.21 0.92 2kz4A17 ILE 10 HG23 0.00 -0.02 -0.31 -0.04 0.93 0.56 2kz4A17 ILE 10 HD13 0.07 0.03 -0.17 -0.04 0.88 0.76 2kz4A17 THR 11 H -0.00 0.72 0.25 -0.55 8.28 8.70 2kz4A17 THR 11 HA 0.05 0.28 0.88 -0.75 4.39 4.84 2kz4A17 THR 11 HB 0.00 0.04 0.06 -0.04 4.32 4.38 2kz4A17 THR 11 HG23 0.02 -0.01 -0.27 -0.04 1.22 0.92 2kz4A17 ILE 12 H 0.07 0.43 0.18 -0.55 8.25 8.38 2kz4A17 ILE 12 HA 0.04 0.17 0.70 -0.75 4.18 4.34 2kz4A17 ILE 12 HB 0.10 -0.13 0.14 -0.04 1.89 1.96 2kz4A17 ILE 12 HG12 0.09 0.12 0.10 -0.04 1.49 1.76 2kz4A17 ILE 12 HG13 0.08 -0.01 -0.01 -0.04 1.21 1.23 2kz4A17 ILE 12 HG23 0.08 0.02 -0.18 -0.04 0.93 0.81 2kz4A17 ILE 12 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.70 2kz4A17 GLN 13 H 0.04 0.63 0.28 -0.55 8.47 8.87 2kz4A17 GLN 13 HA 0.15 0.19 0.76 -0.75 4.36 4.72 2kz4A17 GLN 13 HB2 -0.07 -0.04 0.13 -0.04 2.15 2.12 2kz4A17 GLN 13 HB3 0.32 0.01 -0.06 -0.04 2.02 2.25 2kz4A17 GLN 13 HG2 -0.06 0.00 -0.09 -0.04 2.40 2.21 2kz4A17 GLN 13 HG3 0.10 0.05 -0.19 -0.04 2.39 2.30 2kz4A17 GLN 13 HE21 0.02 0.02 -0.14 -0.04 6.97 6.83 2kz4A17 GLN 13 HE22 -0.00 0.04 -0.14 -0.04 7.69 7.55 2kz4A17 THR 14 H 0.15 0.45 0.14 -0.55 8.28 8.47 2kz4A17 THR 14 HA 0.19 0.11 0.79 -0.75 4.39 4.73 2kz4A17 THR 14 HB 0.04 0.02 -0.02 -0.04 4.32 4.32 2kz4A17 THR 14 HG23 0.09 -0.01 -0.06 -0.04 1.22 1.20 2kz4A17 LEU 15 H -0.07 0.20 0.16 -0.55 8.37 8.11 2kz4A17 LEU 15 HA -0.75 0.14 0.62 -0.75 4.35 3.61 2kz4A17 LEU 15 HB2 -1.23 0.11 0.08 -0.04 1.64 0.55 2kz4A17 LEU 15 HB3 -0.37 -0.02 0.23 -0.04 1.64 1.44 2kz4A17 LEU 15 HG -0.47 -0.08 -0.29 -0.04 1.64 0.77 2kz4A17 LEU 15 HD13 -1.42 0.05 -0.22 -0.04 0.93 -0.69 2kz4A17 LEU 15 HD23 -0.32 -0.00 -0.02 -0.04 0.89 0.51 2kz4A17 LYS 16 H -0.24 0.38 0.37 -0.55 8.42 8.38 2kz4A17 LYS 16 HA -0.11 0.09 0.77 -0.75 4.32 4.31 2kz4A17 LYS 16 HB2 -0.07 -0.00 0.09 -0.04 1.87 1.84 2kz4A17 LYS 16 HB3 -0.10 -0.01 0.17 -0.04 1.79 1.80 2kz4A17 LYS 16 HG2 -0.07 -0.02 -0.20 -0.04 1.46 1.13 2kz4A17 LYS 16 HG3 -0.05 0.03 -0.04 -0.04 1.46 1.35 2kz4A17 LYS 16 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2kz4A17 LYS 16 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2kz4A17 LYS 16 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2kz4A17 LYS 16 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2kz4A17 GLN 17 H -0.14 0.29 0.02 -0.55 8.47 8.10 2kz4A17 GLN 17 HA -0.14 0.05 0.70 -0.75 4.36 4.22 2kz4A17 GLN 17 HB2 -0.09 -0.00 0.19 -0.04 2.15 2.21 2kz4A17 GLN 17 HB3 -0.08 0.01 0.04 -0.04 2.02 1.95 2kz4A17 GLN 17 HG2 -0.15 -0.02 -0.02 -0.04 2.40 2.17 2kz4A17 GLN 17 HG3 -0.18 0.06 -0.03 -0.04 2.39 2.20 2kz4A17 GLN 17 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.84 2kz4A17 GLN 17 HE22 -0.05 -0.01 0.01 -0.04 7.69 7.60 2kz4A17 THR 18 H -0.09 0.65 0.24 -0.55 8.28 8.54 2kz4A17 THR 18 HA -0.05 0.07 0.49 -0.75 4.39 4.14 2kz4A17 THR 18 HB -0.04 -0.00 0.09 -0.04 4.32 4.33 2kz4A17 THR 18 HG23 -0.03 0.02 0.06 -0.04 1.22 1.23 2kz4A17 ARG 19 H -0.03 0.17 0.20 -0.55 8.46 8.25 2kz4A17 ARG 19 HA -0.02 0.36 0.93 -0.75 4.34 4.85 2kz4A17 ARG 19 HB2 -0.02 0.04 -0.13 -0.04 1.90 1.75 2kz4A17 ARG 19 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 2kz4A17 ARG 19 HG2 -0.01 0.11 -0.05 -0.04 1.67 1.68 2kz4A17 ARG 19 HG3 -0.02 0.02 -0.25 -0.04 1.67 1.39 2kz4A17 ARG 19 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.10 2kz4A17 ARG 19 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.08 2kz4A17 ASP 20 H -0.02 0.28 0.23 -0.55 8.40 8.36 2kz4A17 ASP 20 HA -0.01 0.21 0.73 -0.75 4.63 4.81 2kz4A17 ASP 20 HB2 -0.01 0.16 0.04 -0.04 2.71 2.86 2kz4A17 ASP 20 HB3 -0.01 -0.35 0.16 -0.04 2.70 2.46 2kz4A17 ILE 21 H -0.01 0.21 0.17 -0.55 8.25 8.07 2kz4A17 ILE 21 HA -0.01 0.14 0.37 -0.75 4.18 3.92 2kz4A17 ILE 21 HB -0.01 0.02 0.15 -0.04 1.89 2.01 2kz4A17 ILE 21 HG12 -0.00 0.02 0.09 -0.04 1.49 1.56 2kz4A17 ILE 21 HG13 -0.01 0.02 0.10 -0.04 1.21 1.29 2kz4A17 ILE 21 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 2kz4A17 ILE 21 HD13 -0.00 0.00 0.03 -0.04 0.88 0.87 2kz4A17 THR 22 H -0.01 -0.11 -0.53 -0.55 8.28 7.09 2kz4A17 THR 22 HA -0.01 0.24 0.78 -0.75 4.39 4.66 2kz4A17 THR 22 HB -0.00 0.06 0.09 -0.04 4.32 4.43 2kz4A17 THR 22 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.09 2kz4A17 GLY 23 H -0.01 0.07 -0.22 -0.55 8.43 7.73 2kz4A17 GLY 23 HA2 -0.01 0.10 0.23 -0.51 4.01 3.82 2kz4A17 GLY 23 HA3 -0.01 0.14 0.42 -0.51 4.01 4.05 2kz4A17 GLU 24 H -0.01 -0.12 0.08 -0.55 8.60 8.01 2kz4A17 GLU 24 HA -0.01 0.18 0.62 -0.75 4.29 4.32 2kz4A17 GLU 24 HB2 -0.01 -0.09 0.02 -0.04 2.09 1.97 2kz4A17 GLU 24 HB3 -0.01 0.11 -0.05 -0.04 1.99 2.00 2kz4A17 GLU 24 HG2 -0.01 -0.14 -0.17 -0.04 2.34 1.98 2kz4A17 GLU 24 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 2kz4A17 ILE 25 H -0.02 0.17 0.16 -0.55 8.25 8.02 2kz4A17 ILE 25 HA -0.03 0.34 0.93 -0.75 4.18 4.67 2kz4A17 ILE 25 HB -0.03 -0.05 0.14 -0.04 1.89 1.92 2kz4A17 ILE 25 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.44 2kz4A17 ILE 25 HG13 -0.02 -0.00 -0.00 -0.04 1.21 1.14 2kz4A17 ILE 25 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.67 2kz4A17 ILE 25 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 2kz4A17 LEU 26 H -0.04 0.58 0.07 -0.55 8.37 8.44 2kz4A17 LEU 26 HA -0.03 0.13 0.82 -0.75 4.35 4.51 2kz4A17 LEU 26 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.58 2kz4A17 LEU 26 HB3 -0.02 0.04 -0.07 -0.04 1.64 1.55 2kz4A17 LEU 26 HG -0.01 -0.01 -0.11 -0.04 1.64 1.47 2kz4A17 LEU 26 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.66 2kz4A17 LEU 26 HD23 -0.02 0.00 -0.28 -0.04 0.89 0.55 2kz4A17 GLU 27 H -0.06 0.19 0.03 -0.55 8.60 8.22 2kz4A17 GLU 27 HA -0.18 0.10 0.74 -0.75 4.29 4.19 2kz4A17 GLU 27 HB2 -0.08 -0.01 0.13 -0.04 2.09 2.10 2kz4A17 GLU 27 HB3 -0.26 0.03 -0.03 -0.04 1.99 1.69 2kz4A17 GLU 27 HG2 -0.10 0.02 -0.01 -0.04 2.34 2.21 2kz4A17 GLU 27 HG3 -0.11 -0.02 -0.05 -0.04 2.34 2.12 2kz4A17 THR 28 H -0.27 0.55 0.27 -0.55 8.28 8.29 2kz4A17 THR 28 HA -0.07 0.13 0.78 -0.75 4.39 4.48 2kz4A17 THR 28 HB -0.01 -0.03 -0.03 -0.04 4.32 4.20 2kz4A17 THR 28 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.93 2kz4A17 TRP 29 H 0.17 0.19 0.07 -0.55 7.97 7.85 2kz4A17 TRP 29 HA -0.01 0.21 0.79 -0.75 4.62 4.85 2kz4A17 TRP 29 HB2 -0.01 -0.02 0.12 -0.04 3.23 3.28 2kz4A17 TRP 29 HB3 -0.01 0.00 -0.08 -0.04 3.23 3.11 2kz4A17 TRP 29 HD1 -0.01 -0.00 -0.06 -0.04 7.22 7.11 2kz4A17 TRP 29 HE1 -0.01 0.02 -0.12 -0.04 10.20 10.05 2kz4A17 TRP 29 HE3 -0.01 -0.00 -0.51 -0.04 7.59 7.02 2kz4A17 TRP 29 HZ2 -0.01 -0.00 -0.10 -0.04 7.44 7.28 2kz4A17 TRP 29 HZ3 -0.01 0.09 0.01 -0.04 7.13 7.18 2kz4A17 TRP 29 HH2 -0.01 0.06 -0.24 -0.04 7.19 6.96 2kz4A17 GLU 30 H 0.05 0.50 0.33 -0.55 8.60 8.93 2kz4A17 GLU 30 HA 0.06 0.06 0.83 -0.75 4.29 4.48 2kz4A17 GLU 30 HB2 0.01 0.09 0.07 -0.04 2.09 2.21 2kz4A17 GLU 30 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.97 2kz4A17 GLU 30 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.22 2kz4A17 GLU 30 HG3 0.02 -0.03 0.02 -0.04 2.34 2.30 2kz4A17 ASP 31 H 0.04 0.11 0.17 -0.55 8.40 8.17 2kz4A17 ASP 31 HA 0.06 0.09 0.58 -0.75 4.63 4.60 2kz4A17 ASP 31 HB2 0.01 -0.03 -0.04 -0.04 2.71 2.61 2kz4A17 ASP 31 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 2kz4A17 GLY 32 H 0.01 0.22 0.10 -0.55 8.43 8.22 2kz4A17 GLY 32 HA2 -0.15 0.17 0.75 -0.51 4.01 4.27 2kz4A17 GLY 32 HA3 -0.03 -0.04 0.41 -0.51 4.01 3.85 2kz4A17 HIS 33 H 0.08 0.14 0.24 -0.55 8.41 8.33 2kz4A17 HIS 33 HA 0.05 0.20 0.79 -0.75 4.63 4.92 2kz4A17 HIS 33 HB2 0.06 -0.05 0.10 -0.04 3.26 3.34 2kz4A17 HIS 33 HB3 0.07 0.05 -0.04 -0.04 3.20 3.24 2kz4A17 HIS 33 HD2 0.04 0.03 -0.03 -0.04 6.97 6.97 2kz4A17 HIS 33 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 2kz4A17 THR 34 H 0.14 0.21 0.12 -0.55 8.28 8.20 2kz4A17 THR 34 HA 0.08 0.37 1.06 -0.75 4.39 5.14 2kz4A17 THR 34 HB 0.08 -0.00 0.18 -0.04 4.32 4.54 2kz4A17 THR 34 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 2kz4A17 LEU 35 H 0.14 0.39 0.18 -0.55 8.37 8.54 2kz4A17 LEU 35 HA 0.53 0.19 0.85 -0.75 4.35 5.17 2kz4A17 LEU 35 HB2 0.23 -0.03 0.13 -0.04 1.64 1.93 2kz4A17 LEU 35 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.71 2kz4A17 LEU 35 HG 0.14 -0.00 -0.16 -0.04 1.64 1.57 2kz4A17 LEU 35 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 2kz4A17 LEU 35 HD23 0.12 0.02 -0.04 -0.04 0.89 0.95 2kz4A17 TRP 36 H 0.74 0.11 0.17 -0.55 7.97 8.45 2kz4A17 TRP 36 HA 0.03 0.20 0.60 -0.75 4.62 4.70 2kz4A17 TRP 36 HB2 0.03 -0.08 0.21 -0.04 3.23 3.35 2kz4A17 TRP 36 HB3 0.03 0.04 0.04 -0.04 3.23 3.30 2kz4A17 TRP 36 HD1 0.02 0.13 0.05 -0.04 7.22 7.38 2kz4A17 TRP 36 HE1 0.01 -0.00 0.00 -0.04 10.20 10.17 2kz4A17 TRP 36 HE3 0.03 -0.28 0.07 -0.04 7.59 7.37 2kz4A17 TRP 36 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 2kz4A17 TRP 36 HZ3 0.03 0.11 0.06 -0.04 7.13 7.28 2kz4A17 TRP 36 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.16 2kz4A17 ALA 37 H 0.05 0.55 0.08 -0.55 8.40 8.53 2kz4A17 ALA 37 HA 0.16 0.36 0.68 -0.75 4.34 4.78 2kz4A17 ALA 37 HB3 0.07 -0.04 -0.24 -0.04 1.41 1.16 2kz4A17 SER 38 H 0.20 0.50 0.18 -0.55 8.46 8.80 2kz4A17 SER 38 HA 0.08 -0.03 0.48 -0.75 4.49 4.26 2kz4A17 SER 38 HB2 0.23 -0.02 0.23 -0.04 3.95 4.34 2kz4A17 SER 38 HB3 0.08 0.05 0.12 -0.04 3.93 4.13 2kz4A17 VAL 39 H 0.05 0.14 -0.04 -0.55 8.24 7.84 2kz4A17 VAL 39 HA 0.08 0.22 0.69 -0.75 4.13 4.36 2kz4A17 VAL 39 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 2kz4A17 VAL 39 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 2kz4A17 VAL 39 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 2kz4A17 ASN 40 H 0.13 0.74 0.30 -0.55 8.53 9.16 2kz4A17 ASN 40 HA 0.05 0.11 0.87 -0.75 4.76 5.04 2kz4A17 ASN 40 HB2 0.19 0.00 0.12 -0.04 2.88 3.15 2kz4A17 ASN 40 HB3 0.08 0.03 -0.01 -0.04 2.79 2.85 2kz4A17 ASN 40 HD21 0.33 0.14 -0.11 -0.04 7.03 7.35 2kz4A17 ASN 40 HD22 0.09 -0.04 -0.17 -0.04 7.74 7.58 2kz4A17 MET 41 H 0.03 0.16 0.03 -0.55 8.47 8.14 2kz4A17 MET 41 HA 0.01 0.04 0.63 -0.75 4.52 4.45 2kz4A17 MET 41 HB2 0.01 -0.02 0.14 -0.04 2.15 2.24 2kz4A17 MET 41 HB3 0.01 0.07 -0.01 -0.04 2.03 2.05 2kz4A17 MET 41 HG2 0.01 -0.05 -0.01 -0.04 2.63 2.53 2kz4A17 MET 41 HG3 -0.00 0.03 -0.01 -0.04 2.56 2.54 2kz4A17 MET 41 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.07 2kz4A17 VAL 42 H 0.02 0.53 0.34 -0.55 8.24 8.58 2kz4A17 VAL 42 HA 0.04 0.03 0.43 -0.75 4.13 3.87 2kz4A17 VAL 42 HB 0.03 -0.11 0.18 -0.04 2.12 2.18 2kz4A17 VAL 42 HG13 0.03 0.05 0.12 -0.04 0.97 1.13 2kz4A17 VAL 42 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 2kz4A17 SER 43 H 0.02 0.08 0.19 -0.55 8.46 8.21 2kz4A17 SER 43 HA 0.01 0.24 0.72 -0.75 4.49 4.70 2kz4A17 SER 43 HB2 0.01 0.14 0.14 -0.04 3.95 4.20 2kz4A17 SER 43 HB3 0.02 -0.06 0.12 -0.04 3.93 3.96 2kz4A17 SER 44 H 0.01 0.23 0.17 -0.55 8.46 8.32 2kz4A17 SER 44 HA 0.00 0.08 0.36 -0.75 4.49 4.18 2kz4A17 SER 44 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 2kz4A17 SER 44 HB3 0.00 0.07 0.08 -0.04 3.93 4.04 2kz4A17 LYS 45 H 0.01 0.06 -0.32 -0.55 8.42 7.62 2kz4A17 LYS 45 HA 0.01 0.10 0.25 -0.75 4.32 3.93 2kz4A17 LYS 45 HB2 0.01 0.09 -0.00 -0.04 1.87 1.93 2kz4A17 LYS 45 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 2kz4A17 LYS 45 HG2 0.02 -0.13 -0.02 -0.04 1.46 1.28 2kz4A17 LYS 45 HG3 0.02 0.03 -0.05 -0.04 1.46 1.41 2kz4A17 LYS 45 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 2kz4A17 LYS 45 HD3 0.03 0.00 0.01 -0.04 1.68 1.67 2kz4A17 LYS 45 HE2 0.03 0.01 -0.08 -0.04 2.99 2.90 2kz4A17 LYS 45 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 2kz4A17 GLU 46 H 0.01 0.25 -0.32 -0.55 8.60 8.00 2kz4A17 GLU 46 HA 0.02 0.09 0.30 -0.75 4.29 3.95 2kz4A17 GLU 46 HB2 0.01 0.10 0.04 -0.04 2.09 2.20 2kz4A17 GLU 46 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 2kz4A17 GLU 46 HG2 0.03 -0.10 0.05 -0.04 2.34 2.28 2kz4A17 GLU 46 HG3 0.03 0.03 0.05 -0.04 2.34 2.42 2kz4A17 ALA 47 H 0.01 0.20 -0.31 -0.55 8.40 7.76 2kz4A17 ALA 47 HA 0.00 0.04 0.13 -0.75 4.34 3.75 2kz4A17 ALA 47 HB3 0.00 0.04 -0.23 -0.04 1.41 1.18 2kz4A17 ILE 48 H 0.01 0.46 -0.13 -0.55 8.25 8.04 2kz4A17 ILE 48 HA 0.00 0.11 0.39 -0.75 4.18 3.93 2kz4A17 ILE 48 HB 0.01 0.04 0.07 -0.04 1.89 1.97 2kz4A17 ILE 48 HG12 0.00 0.02 -0.01 -0.04 1.49 1.47 2kz4A17 ILE 48 HG13 0.00 0.17 -0.04 -0.04 1.21 1.31 2kz4A17 ILE 48 HG23 0.00 0.00 -0.08 -0.04 0.93 0.82 2kz4A17 ILE 48 HD13 0.00 -0.04 -0.12 -0.04 0.88 0.69 2kz4A17 SER 49 H 0.01 0.41 -0.24 -0.55 8.46 8.10 2kz4A17 SER 49 HA 0.01 0.05 0.32 -0.75 4.49 4.11 2kz4A17 SER 49 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 2kz4A17 SER 49 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2kz4A17 SER 50 H 0.01 0.28 -0.28 -0.55 8.46 7.92 2kz4A17 SER 50 HA 0.00 0.12 0.65 -0.75 4.49 4.51 2kz4A17 SER 50 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 2kz4A17 SER 50 HB3 0.00 0.06 0.12 -0.04 3.93 4.08 2kz4A17 GLY 51 H 0.00 0.39 -0.29 -0.55 8.43 7.99 2kz4A17 GLY 51 HA2 0.00 0.08 0.37 -0.51 4.01 3.95 2kz4A17 GLY 51 HA3 0.00 0.11 0.76 -0.51 4.01 4.37 2kz4A17 ALA 52 H -0.00 0.07 -0.14 -0.55 8.40 7.79 2kz4A17 ALA 52 HA -0.00 0.14 0.44 -0.75 4.34 4.16 2kz4A17 ALA 52 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.38 2kz4A17 GLU 53 H -0.00 -0.07 -0.01 -0.55 8.60 7.98 2kz4A17 GLU 53 HA -0.00 0.15 0.54 -0.75 4.29 4.23 2kz4A17 GLU 53 HB2 -0.00 0.04 0.08 -0.04 2.09 2.17 2kz4A17 GLU 53 HB3 -0.00 -0.10 0.13 -0.04 1.99 1.98 2kz4A17 GLU 53 HG2 -0.01 -0.00 -0.18 -0.04 2.34 2.11 2kz4A17 GLU 53 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 2kz4A17 LEU 54 H -0.00 -0.01 0.06 -0.55 8.37 7.87 2kz4A17 LEU 54 HA -0.01 0.18 0.71 -0.75 4.35 4.48 2kz4A17 LEU 54 HB2 -0.00 0.06 -0.20 -0.04 1.64 1.46 2kz4A17 LEU 54 HB3 -0.00 -0.04 -0.09 -0.04 1.64 1.47 2kz4A17 LEU 54 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 2kz4A17 LEU 54 HD13 0.00 0.03 -0.04 -0.04 0.93 0.88 2kz4A17 LEU 54 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 2kz4A17 ALA 55 H -0.01 0.14 0.08 -0.55 8.40 8.07 2kz4A17 ALA 55 HA -0.00 0.21 0.71 -0.75 4.34 4.50 2kz4A17 ALA 55 HB3 -0.01 0.05 -0.14 -0.04 1.41 1.27 2kz4A17 ILE 56 H -0.00 0.22 0.06 -0.55 8.25 7.98 2kz4A17 ILE 56 HA 0.00 0.06 0.59 -0.75 4.18 4.08 2kz4A17 ILE 56 HB -0.00 0.06 0.16 -0.04 1.89 2.06 2kz4A17 ILE 56 HG12 0.00 -0.08 0.06 -0.04 1.49 1.43 2kz4A17 ILE 56 HG13 -0.00 0.02 0.07 -0.04 1.21 1.26 2kz4A17 ILE 56 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 2kz4A17 ILE 56 HD13 0.00 0.02 0.04 -0.04 0.88 0.89 2kz4A17 GLY 57 H -0.00 0.24 0.14 -0.55 8.43 8.26 2kz4A17 GLY 57 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 2kz4A17 GLY 57 HA3 -0.01 0.18 0.75 -0.51 4.01 4.42 2kz4A17 THR 58 H -0.01 0.31 0.01 -0.55 8.28 8.05 2kz4A17 THR 58 HA -0.02 0.11 0.81 -0.75 4.39 4.54 2kz4A17 THR 58 HB -0.01 -0.04 0.23 -0.04 4.32 4.46 2kz4A17 THR 58 HG23 -0.03 0.04 -0.06 -0.04 1.22 1.13 2kz4A17 VAL 59 H -0.03 0.37 0.06 -0.55 8.24 8.10 2kz4A17 VAL 59 HA -0.01 0.04 0.61 -0.75 4.13 4.02 2kz4A17 VAL 59 HB -0.04 -0.10 -0.10 -0.04 2.12 1.84 2kz4A17 VAL 59 HG13 -0.02 0.00 -0.26 -0.04 0.97 0.66 2kz4A17 VAL 59 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 2kz4A17 ARG 60 H 0.01 0.42 0.26 -0.55 8.46 8.61 2kz4A17 ARG 60 HA -0.11 0.25 0.97 -0.75 4.34 4.70 2kz4A17 ARG 60 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.89 2kz4A17 ARG 60 HB3 0.09 0.11 0.21 -0.04 1.80 2.18 2kz4A17 ARG 60 HG2 -0.06 -0.04 -0.17 -0.04 1.67 1.36 2kz4A17 ARG 60 HG3 -0.36 0.08 0.01 -0.04 1.67 1.36 2kz4A17 ARG 60 HD2 0.28 -0.02 -0.01 -0.04 3.22 3.43 2kz4A17 ARG 60 HD3 0.27 -0.01 -0.05 -0.04 3.22 3.38 2kz4A17 ILE 61 H -0.26 0.67 0.23 -0.55 8.25 8.34 2kz4A17 ILE 61 HA 0.05 0.17 0.81 -0.75 4.18 4.46 2kz4A17 ILE 61 HB -0.08 0.01 -0.05 -0.04 1.89 1.72 2kz4A17 ILE 61 HG12 -0.00 -0.05 -0.32 -0.04 1.49 1.07 2kz4A17 ILE 61 HG13 -0.04 0.01 -0.80 -0.04 1.21 0.34 2kz4A17 ILE 61 HG23 0.01 -0.02 -0.33 -0.04 0.93 0.55 2kz4A17 ILE 61 HD13 -0.04 -0.01 -0.25 -0.04 0.88 0.55 2kz4A17 TRP 62 H 0.30 0.43 0.20 -0.55 7.97 8.35 2kz4A17 TRP 62 HA 0.02 0.31 0.96 -0.75 4.62 5.15 2kz4A17 TRP 62 HB2 0.03 -0.06 0.16 -0.04 3.23 3.32 2kz4A17 TRP 62 HB3 0.03 0.04 -0.08 -0.04 3.23 3.18 2kz4A17 TRP 62 HD1 0.01 0.19 -0.00 -0.04 7.22 7.38 2kz4A17 TRP 62 HE1 0.01 0.00 -0.08 -0.04 10.20 10.09 2kz4A17 TRP 62 HE3 0.03 0.03 -0.23 -0.04 7.59 7.38 2kz4A17 TRP 62 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.36 2kz4A17 TRP 62 HZ3 0.02 -0.05 -0.11 -0.04 7.13 6.95 2kz4A17 TRP 62 HH2 0.01 0.00 -0.04 -0.04 7.19 7.13 2kz4A17 ILE 63 H 0.11 0.60 0.30 -0.55 8.25 8.71 2kz4A17 ILE 63 HA 0.16 0.20 0.84 -0.75 4.18 4.62 2kz4A17 ILE 63 HB 0.08 0.06 0.09 -0.04 1.89 2.09 2kz4A17 ILE 63 HG12 -0.00 0.01 0.00 -0.04 1.49 1.46 2kz4A17 ILE 63 HG13 0.02 0.04 -0.09 -0.04 1.21 1.14 2kz4A17 ILE 63 HG23 0.07 -0.00 -0.24 -0.04 0.93 0.72 2kz4A17 ILE 63 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 2kz4A17 ARG 64 H 0.13 0.18 0.12 -0.55 8.46 8.34 2kz4A17 ARG 64 HA 0.13 0.14 0.73 -0.75 4.34 4.59 2kz4A17 ARG 64 HB2 0.07 -0.03 0.07 -0.04 1.90 1.97 2kz4A17 ARG 64 HB3 0.08 0.05 0.14 -0.04 1.80 2.04 2kz4A17 ARG 64 HG2 0.08 0.06 0.10 -0.04 1.67 1.87 2kz4A17 ARG 64 HG3 0.10 -0.05 0.09 -0.04 1.67 1.77 2kz4A17 ARG 64 HD2 0.00 0.08 0.11 -0.04 3.22 3.37 2kz4A17 ARG 64 HD3 -0.01 -0.04 0.07 -0.04 3.22 3.20 2kz4A17 TYR 65 H 0.19 0.36 0.05 -0.55 8.29 8.34 2kz4A17 TYR 65 HA 0.03 -0.07 0.08 -0.75 4.56 3.85 2kz4A17 TYR 65 HB2 0.03 0.14 -0.13 -0.04 3.06 3.06 2kz4A17 TYR 65 HB3 0.02 -0.01 0.12 -0.04 2.98 3.06 2kz4A17 TYR 65 HD2 0.02 -0.09 -0.14 -0.04 7.15 6.89 2kz4A17 TYR 65 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 2kz4A17 ARG 66 H -0.19 0.16 0.12 -0.55 8.46 8.00 2kz4A17 ARG 66 HA -0.03 0.13 0.87 -0.75 4.34 4.55 2kz4A17 ARG 66 HB2 -0.00 0.18 -0.04 -0.04 1.90 1.99 2kz4A17 ARG 66 HB3 -0.05 -0.02 0.15 -0.04 1.80 1.83 2kz4A17 ARG 66 HG2 0.01 0.01 -0.03 -0.04 1.67 1.61 2kz4A17 ARG 66 HG3 -0.02 -0.19 -0.08 -0.04 1.67 1.33 2kz4A17 ARG 66 HD2 -0.01 0.03 0.04 -0.04 3.22 3.25 2kz4A17 ARG 66 HD3 0.01 0.04 -0.05 -0.04 3.22 3.17 2kz4A17 LYS 67 H -0.05 0.21 0.09 -0.55 8.42 8.12 2kz4A17 LYS 67 HA -0.20 0.11 0.19 -0.75 4.32 3.66 2kz4A17 LYS 67 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 2kz4A17 LYS 67 HB3 0.01 0.05 0.05 -0.04 1.79 1.85 2kz4A17 LYS 67 HG2 0.19 0.03 -0.04 -0.04 1.46 1.60 2kz4A17 LYS 67 HG3 0.10 -0.00 0.02 -0.04 1.46 1.54 2kz4A17 LYS 67 HD2 0.10 0.01 -0.00 -0.04 1.69 1.76 2kz4A17 LYS 67 HD3 0.17 0.02 -0.01 -0.04 1.68 1.82 2kz4A17 LYS 67 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 2kz4A17 LYS 67 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 2kz4A17 ASP 68 H -0.04 -0.04 -0.34 -0.55 8.40 7.44 2kz4A17 ASP 68 HA -0.01 0.16 0.33 -0.75 4.63 4.36 2kz4A17 ASP 68 HB2 0.02 0.02 0.01 -0.04 2.71 2.72 2kz4A17 ASP 68 HB3 0.01 0.00 -0.01 -0.04 2.70 2.66 2kz4A17 ILE 69 H -0.04 0.08 -0.24 -0.55 8.25 7.51 2kz4A17 ILE 69 HA 0.01 0.01 0.50 -0.75 4.18 3.94 2kz4A17 ILE 69 HB -0.05 0.09 0.03 -0.04 1.89 1.92 2kz4A17 ILE 69 HG12 -0.02 -0.09 -0.01 -0.04 1.49 1.33 2kz4A17 ILE 69 HG13 -0.01 0.00 -0.04 -0.04 1.21 1.12 2kz4A17 ILE 69 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.71 2kz4A17 ILE 69 HD13 0.03 0.00 -0.09 -0.04 0.88 0.78 2kz4A17 ASN 70 H 0.02 0.21 0.23 -0.55 8.53 8.45 2kz4A17 ASN 70 HA -0.02 0.17 0.62 -0.75 4.76 4.78 2kz4A17 ASN 70 HB2 -0.00 0.20 -0.25 -0.04 2.88 2.79 2kz4A17 ASN 70 HB3 0.02 -0.08 -0.00 -0.04 2.79 2.69 2kz4A17 ASN 70 HD21 -0.01 0.16 0.13 -0.04 7.03 7.26 2kz4A17 ASN 70 HD22 -0.00 -0.00 0.10 -0.04 7.74 7.79 2kz4A17 ALA 71 H 0.00 0.19 0.25 -0.55 8.40 8.29 2kz4A17 ALA 71 HA 0.01 0.11 0.56 -0.75 4.34 4.26 2kz4A17 ALA 71 HB3 0.01 0.05 0.22 -0.04 1.41 1.65 2kz4A17 THR 72 H 0.05 -0.02 -0.39 -0.55 8.28 7.38 2kz4A17 THR 72 HA 0.18 0.12 0.42 -0.75 4.39 4.36 2kz4A17 THR 72 HB 0.05 -0.00 0.17 -0.04 4.32 4.50 2kz4A17 THR 72 HG23 0.04 -0.00 0.02 -0.04 1.22 1.23 2kz4A17 SER 73 H 0.11 0.39 -0.41 -0.55 8.46 8.01 2kz4A17 SER 73 HA 0.49 0.22 0.82 -0.75 4.49 5.28 2kz4A17 SER 73 HB2 0.12 0.02 0.05 -0.04 3.95 4.10 2kz4A17 SER 73 HB3 0.14 -0.05 0.06 -0.04 3.93 4.04 2kz4A17 ARG 74 H 0.03 0.53 0.29 -0.55 8.46 8.76 2kz4A17 ARG 74 HA -0.18 0.11 0.86 -0.75 4.34 4.37 2kz4A17 ARG 74 HB2 -0.54 -0.09 0.05 -0.04 1.90 1.29 2kz4A17 ARG 74 HB3 -0.37 0.22 0.03 -0.04 1.80 1.63 2kz4A17 ARG 74 HG2 -0.55 -0.02 0.03 -0.04 1.67 1.08 2kz4A17 ARG 74 HG3 -1.33 -0.01 -0.23 -0.04 1.67 0.05 2kz4A17 ARG 74 HD2 -1.47 0.00 -0.08 -0.04 3.22 1.64 2kz4A17 ARG 74 HD3 -2.22 -0.04 -0.07 -0.04 3.22 0.84 2kz4A17 ILE 75 H -0.12 0.61 0.06 -0.55 8.25 8.24 2kz4A17 ILE 75 HA -0.03 0.14 0.84 -0.75 4.18 4.37 2kz4A17 ILE 75 HB -0.05 -0.05 -0.00 -0.04 1.89 1.74 2kz4A17 ILE 75 HG12 -0.05 0.02 -0.32 -0.04 1.49 1.09 2kz4A17 ILE 75 HG13 -0.04 -0.01 -0.24 -0.04 1.21 0.88 2kz4A17 ILE 75 HG23 -0.02 -0.02 -0.28 -0.04 0.93 0.58 2kz4A17 ILE 75 HD13 -0.01 0.04 -0.30 -0.04 0.88 0.56 2kz4A17 LYS 76 H -0.04 0.49 0.15 -0.55 8.42 8.47 2kz4A17 LYS 76 HA -0.05 0.25 1.14 -0.75 4.32 4.90 2kz4A17 LYS 76 HB2 -0.06 -0.05 -0.00 -0.04 1.87 1.72 2kz4A17 LYS 76 HB3 -0.03 -0.01 0.11 -0.04 1.79 1.82 2kz4A17 LYS 76 HG2 -0.03 -0.00 -0.41 -0.04 1.46 0.98 2kz4A17 LYS 76 HG3 -0.04 0.07 -0.57 -0.04 1.46 0.88 2kz4A17 LYS 76 HD2 -0.02 0.05 -0.14 -0.04 1.69 1.54 2kz4A17 LYS 76 HD3 -0.03 -0.02 -0.12 -0.04 1.68 1.47 2kz4A17 LYS 76 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.82 2kz4A17 LYS 76 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2kz4A17 VAL 77 H -0.04 0.47 0.24 -0.55 8.24 8.37 2kz4A17 VAL 77 HA -0.02 -0.08 0.50 -0.75 4.13 3.77 2kz4A17 VAL 77 HB -0.03 0.24 0.13 -0.04 2.12 2.42 2kz4A17 VAL 77 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2kz4A17 VAL 77 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 2kz4A17 SER 78 H -0.04 0.33 0.41 -0.55 8.46 8.62 2kz4A17 SER 78 HA -0.03 0.09 0.35 -0.75 4.49 4.15 2kz4A17 SER 78 HB2 -0.08 0.03 -0.15 -0.04 3.95 3.72 2kz4A17 SER 78 HB3 -0.05 0.02 -0.02 -0.04 3.93 3.83 2kz4A17 THR 79 H -0.05 0.18 -0.06 -0.55 8.28 7.80 2kz4A17 THR 79 HA -0.04 0.21 0.69 -0.75 4.39 4.49 2kz4A17 THR 79 HB -0.08 0.13 -0.22 -0.04 4.32 4.11 2kz4A17 THR 79 HG23 -0.12 0.01 -0.03 -0.04 1.22 1.04 2kz4A17 GLY 80 H -0.04 0.17 0.14 -0.55 8.43 8.15 2kz4A17 GLY 80 HA2 -0.03 0.07 0.34 -0.51 4.01 3.89 2kz4A17 GLY 80 HA3 -0.03 0.08 0.49 -0.51 4.01 4.04 2kz4A17 PRO 81 HA -0.01 0.13 0.38 -0.51 4.44 4.42 2kz4A17 PRO 81 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 2kz4A17 PRO 81 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2kz4A17 PRO 81 HG2 -0.00 0.01 0.06 -0.04 2.03 2.05 2kz4A17 PRO 81 HG3 0.00 0.07 0.12 -0.04 2.03 2.17 2kz4A17 PRO 81 HD2 -0.01 0.13 0.27 -0.04 3.68 4.02 2kz4A17 PRO 81 HD3 -0.01 0.12 0.24 -0.04 3.65 3.96 2kz4A17 LEU 82 H -0.02 0.18 -0.25 -0.55 8.37 7.74 2kz4A17 LEU 82 HA -0.02 0.22 0.69 -0.75 4.35 4.48 2kz4A17 LEU 82 HB2 -0.02 0.00 0.07 -0.04 1.64 1.65 2kz4A17 LEU 82 HB3 -0.02 -0.03 0.18 -0.04 1.64 1.72 2kz4A17 LEU 82 HG -0.01 -0.04 -0.17 -0.04 1.64 1.37 2kz4A17 LEU 82 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2kz4A17 LEU 82 HD23 -0.02 0.05 -0.10 -0.04 0.89 0.78 2kz4A17 ALA 83 H -0.02 0.23 -0.62 -0.55 8.40 7.45 2kz4A17 ALA 83 HA -0.03 0.20 0.06 -0.75 4.34 3.81 2kz4A17 ALA 83 HB3 -0.03 -0.01 -0.11 -0.04 1.41 1.22 2kz4A17 GLY 84 H -0.03 0.65 0.33 -0.55 8.43 8.84 2kz4A17 GLY 84 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.72 2kz4A17 GLY 84 HA3 -0.02 0.15 0.71 -0.51 4.01 4.34 2kz4A17 ARG 85 H -0.03 0.43 -0.13 -0.55 8.46 8.18 2kz4A17 ARG 85 HA -0.04 0.05 0.54 -0.75 4.34 4.14 2kz4A17 ARG 85 HB2 -0.03 0.03 0.17 -0.04 1.90 2.03 2kz4A17 ARG 85 HB3 -0.04 -0.07 -0.00 -0.04 1.80 1.65 2kz4A17 ARG 85 HG2 -0.02 0.03 -0.17 -0.04 1.67 1.47 2kz4A17 ARG 85 HG3 -0.02 -0.01 -0.00 -0.04 1.67 1.59 2kz4A17 ARG 85 HD2 -0.03 -0.07 -0.03 -0.04 3.22 3.06 2kz4A17 ARG 85 HD3 -0.03 0.04 -0.17 -0.04 3.22 3.03 2kz4A17 VAL 86 H -0.06 0.16 0.09 -0.55 8.24 7.88 2kz4A17 VAL 86 HA -0.08 0.11 0.82 -0.75 4.13 4.22 2kz4A17 VAL 86 HB -0.08 0.05 -0.02 -0.04 2.12 2.03 2kz4A17 VAL 86 HG13 -0.10 -0.00 0.09 -0.04 0.97 0.92 2kz4A17 VAL 86 HG23 -0.19 0.00 -0.12 -0.04 0.95 0.60 2kz4A17 LEU 87 H -0.08 0.43 0.10 -0.55 8.37 8.27 2kz4A17 LEU 87 HA -0.08 -0.04 0.37 -0.75 4.35 3.84 2kz4A17 LEU 87 HB2 -0.06 0.11 0.06 -0.04 1.64 1.71 2kz4A17 LEU 87 HB3 -0.06 -0.06 -0.06 -0.04 1.64 1.42 2kz4A17 LEU 87 HG -0.04 -0.04 -0.08 -0.04 1.64 1.44 2kz4A17 LEU 87 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.66 2kz4A17 LEU 87 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 2kz4A17 ASN 88 H -0.09 0.52 0.33 -0.55 8.53 8.75 2kz4A17 ASN 88 HA -0.17 0.14 0.95 -0.75 4.76 4.93 2kz4A17 ASN 88 HB2 -0.09 0.03 0.12 -0.04 2.88 2.90 2kz4A17 ASN 88 HB3 -0.11 0.09 0.02 -0.04 2.79 2.74 2kz4A17 ASN 88 HD21 -0.11 -0.17 0.18 -0.04 7.03 6.88 2kz4A17 ASN 88 HD22 -0.14 0.08 0.03 -0.04 7.74 7.67 2kz4A17 ILE 89 H -0.08 0.35 0.24 -0.55 8.25 8.21 2kz4A17 ILE 89 HA -0.06 0.04 0.60 -0.75 4.18 4.01 2kz4A17 ILE 89 HB -0.02 0.17 0.36 -0.04 1.89 2.36 2kz4A17 ILE 89 HG12 -0.05 -0.09 -0.14 -0.04 1.49 1.17 2kz4A17 ILE 89 HG13 -0.06 -0.00 0.06 -0.04 1.21 1.17 2kz4A17 ILE 89 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.74 2kz4A17 ILE 89 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 2kz4A17 ILE 90 H -0.05 0.13 0.22 -0.55 8.25 8.00 2kz4A17 ILE 90 HA -0.03 0.13 0.40 -0.75 4.18 3.93 2kz4A17 ILE 90 HB -0.02 0.04 0.12 -0.04 1.89 1.98 2kz4A17 ILE 90 HG12 -0.04 -0.12 -0.32 -0.04 1.49 0.97 2kz4A17 ILE 90 HG13 -0.04 0.01 -0.33 -0.04 1.21 0.81 2kz4A17 ILE 90 HG23 -0.03 0.02 -0.07 -0.04 0.93 0.81 2kz4A17 ILE 90 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 2kz4A17 GLY 91 H -0.03 0.14 -0.72 -0.55 8.43 7.27 2kz4A17 GLY 91 HA2 -0.02 0.12 0.40 -0.51 4.01 4.00 2kz4A17 GLY 91 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.76 2kz4A17 GLN 92 H -0.04 0.21 0.13 -0.55 8.47 8.23 2kz4A17 GLN 92 HA -0.03 0.12 0.89 -0.75 4.36 4.58 2kz4A17 GLN 92 HB2 -0.02 0.09 0.08 -0.04 2.15 2.26 2kz4A17 GLN 92 HB3 -0.02 -0.01 -0.03 -0.04 2.02 1.92 2kz4A17 GLN 92 HG2 -0.02 -0.09 0.09 -0.04 2.40 2.34 2kz4A17 GLN 92 HG3 -0.03 0.07 -0.05 -0.04 2.39 2.34 2kz4A17 GLN 92 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 2kz4A17 GLN 92 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 2kz4A17 PRO 93 HA -0.10 0.12 0.54 -0.51 4.44 4.49 2kz4A17 PRO 93 HB2 -0.09 0.03 -0.14 -0.04 2.28 2.04 2kz4A17 PRO 93 HB3 -0.08 -0.06 -0.04 -0.04 2.02 1.79 2kz4A17 PRO 93 HG2 -0.06 0.12 0.06 -0.04 2.03 2.11 2kz4A17 PRO 93 HG3 -0.05 0.01 -0.40 -0.04 2.03 1.55 2kz4A17 PRO 93 HD2 -0.03 0.04 0.26 -0.04 3.68 3.91 2kz4A17 PRO 93 HD3 -0.04 0.11 0.01 -0.04 3.65 3.69 2kz4A17 LEU 94 H -0.11 0.48 0.22 -0.55 8.37 8.41 2kz4A17 LEU 94 HA -0.04 0.18 0.82 -0.75 4.35 4.56 2kz4A17 LEU 94 HB2 -0.05 0.06 -0.22 -0.04 1.64 1.39 2kz4A17 LEU 94 HB3 -0.05 -0.07 0.10 -0.04 1.64 1.58 2kz4A17 LEU 94 HG -0.01 -0.06 -0.01 -0.04 1.64 1.52 2kz4A17 LEU 94 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 2kz4A17 LEU 94 HD23 -0.00 0.00 0.06 -0.04 0.89 0.91 2kz4A17 PRO 95 HA 0.07 0.08 0.71 -0.51 4.44 4.79 2kz4A17 PRO 95 HB2 0.23 0.04 0.01 -0.04 2.28 2.52 2kz4A17 PRO 95 HB3 0.20 -0.03 -0.02 -0.04 2.02 2.13 2kz4A17 PRO 95 HG2 0.12 0.06 0.05 -0.04 2.03 2.23 2kz4A17 PRO 95 HG3 0.20 0.05 0.02 -0.04 2.03 2.27 2kz4A17 PRO 95 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 2kz4A17 PRO 95 HD3 -0.05 0.14 0.05 -0.04 3.65 3.75 2kz4A17 ASP 96 H 0.17 0.40 0.30 -0.55 8.40 8.71 2kz4A17 ASP 96 HA 0.14 0.18 0.44 -0.75 4.63 4.63 2kz4A17 ASP 96 HB2 0.16 -0.05 0.17 -0.04 2.71 2.95 2kz4A17 ASP 96 HB3 0.29 0.11 0.11 -0.04 2.70 3.17 2kz4A17 ALA 97 H 0.09 0.14 0.17 -0.55 8.40 8.25 2kz4A17 ALA 97 HA 0.05 0.16 0.30 -0.75 4.34 4.09 2kz4A17 ALA 97 HB3 0.04 0.02 0.11 -0.04 1.41 1.53 2kz4A17 ALA 98 H 0.06 -0.05 -0.22 -0.55 8.40 7.64 2kz4A17 ALA 98 HA 0.01 0.23 0.64 -0.75 4.34 4.47 2kz4A17 ALA 98 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 2kz4A17 ARG 99 H 0.08 0.17 -0.36 -0.55 8.46 7.79 2kz4A17 ARG 99 HA 0.16 0.02 0.23 -0.75 4.34 4.00 2kz4A17 ARG 99 HB2 -0.06 0.16 -0.30 -0.04 1.90 1.65 2kz4A17 ARG 99 HB3 -0.29 -0.03 0.17 -0.04 1.80 1.61 2kz4A17 ARG 99 HG2 -0.03 -0.00 -0.05 -0.04 1.67 1.55 2kz4A17 ARG 99 HG3 0.22 -0.05 -0.00 -0.04 1.67 1.79 2kz4A17 ARG 99 HD2 0.09 0.26 -0.10 -0.04 3.22 3.43 2kz4A17 ARG 99 HD3 0.03 0.03 -0.19 -0.04 3.22 3.05 2kz4A17 THR 100 H 0.08 -0.04 -0.32 -0.55 8.28 7.45 2kz4A17 THR 100 HA 0.04 0.16 0.37 -0.75 4.39 4.21 2kz4A17 THR 100 HB 0.05 0.04 0.02 -0.04 4.32 4.39 2kz4A17 THR 100 HG23 0.02 0.02 -0.07 -0.04 1.22 1.14 2kz4A17 ARG 101 H 0.20 0.07 -0.36 -0.55 8.46 7.81 2kz4A17 ARG 101 HA 0.18 -0.01 0.60 -0.75 4.34 4.35 2kz4A17 ARG 101 HB2 0.27 0.19 -0.16 -0.04 1.90 2.17 2kz4A17 ARG 101 HB3 0.16 0.08 -0.21 -0.04 1.80 1.79 2kz4A17 ARG 101 HG2 0.14 0.07 -0.23 -0.04 1.67 1.61 2kz4A17 ARG 101 HG3 0.14 -0.19 -0.31 -0.04 1.67 1.27 2kz4A17 ARG 101 HD2 0.34 -0.12 -0.17 -0.04 3.22 3.23 2kz4A17 ARG 101 HD3 0.63 0.08 -0.24 -0.04 3.22 3.65 2kz4A17 LEU 102 H 0.09 0.63 0.06 -0.55 8.37 8.60 2kz4A17 LEU 102 HA 0.00 0.07 0.69 -0.75 4.35 4.37 2kz4A17 LEU 102 HB2 -0.06 0.03 -0.02 -0.04 1.64 1.55 2kz4A17 LEU 102 HB3 -0.10 0.03 -0.28 -0.04 1.64 1.25 2kz4A17 LEU 102 HG -0.12 0.01 -0.29 -0.04 1.64 1.21 2kz4A17 LEU 102 HD13 -0.37 -0.09 -0.24 -0.04 0.93 0.19 2kz4A17 LEU 102 HD23 -0.17 0.04 -0.12 -0.04 0.89 0.59 2kz4A17 GLU 103 H -0.17 0.53 0.16 -0.55 8.60 8.57 2kz4A17 GLU 103 HA -1.01 0.10 0.83 -0.75 4.29 3.46 2kz4A17 GLU 103 HB2 -1.16 -0.05 0.07 -0.04 2.09 0.90 2kz4A17 GLU 103 HB3 -0.39 0.12 0.19 -0.04 1.99 1.87 2kz4A17 GLU 103 HG2 -0.53 0.02 -0.39 -0.04 2.34 1.40 2kz4A17 GLU 103 HG3 -1.35 -0.03 -0.06 -0.04 2.34 0.85 2kz4A17 ILE 104 H -0.43 0.67 0.23 -0.55 8.25 8.17 2kz4A17 ILE 104 HA -0.17 0.08 0.75 -0.75 4.18 4.10 2kz4A17 ILE 104 HB -0.14 -0.06 0.04 -0.04 1.89 1.70 2kz4A17 ILE 104 HG12 -0.13 0.17 -0.05 -0.04 1.49 1.43 2kz4A17 ILE 104 HG13 -0.06 -0.05 -0.14 -0.04 1.21 0.91 2kz4A17 ILE 104 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.62 2kz4A17 ILE 104 HD13 -0.09 -0.01 -0.27 -0.04 0.88 0.47 2kz4A17 LEU 105 H -0.12 0.20 -0.02 -0.55 8.37 7.88 2kz4A17 LEU 105 HA -0.12 0.20 0.90 -0.75 4.35 4.59 2kz4A17 LEU 105 HB2 -0.07 0.02 -0.03 -0.04 1.64 1.52 2kz4A17 LEU 105 HB3 -0.10 0.02 -0.05 -0.04 1.64 1.46 2kz4A17 LEU 105 HG -0.06 -0.10 -0.26 -0.04 1.64 1.19 2kz4A17 LEU 105 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.74 2kz4A17 LEU 105 HD23 -0.08 -0.07 -0.08 -0.04 0.89 0.63 2kz4A17 CYS 106 H -0.06 0.37 0.18 -0.55 8.50 8.45 2kz4A17 CYS 106 HA -0.06 -0.05 0.86 -0.75 4.58 4.58 2kz4A17 CYS 106 HB2 -0.05 0.08 -0.09 -0.04 2.97 2.86 2kz4A17 CYS 106 HB3 -0.06 -0.05 -0.08 -0.04 2.97 2.74 2kz4A17 ARG 107 H -0.05 0.74 0.40 -0.55 8.46 8.99 2kz4A17 ARG 107 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 2kz4A17 ARG 107 HB2 -0.03 0.05 0.18 -0.04 1.90 2.06 2kz4A17 ARG 107 HB3 -0.03 0.05 -0.02 -0.04 1.80 1.75 2kz4A17 ARG 107 HG2 -0.03 0.20 -0.03 -0.04 1.67 1.77 2kz4A17 ARG 107 HG3 -0.02 0.07 -0.05 -0.04 1.67 1.63 2kz4A17 ARG 107 HD2 -0.02 -0.09 -0.11 -0.04 3.22 2.96 2kz4A17 ARG 107 HD3 -0.02 0.03 -0.09 -0.04 3.22 3.10 2kz4A17 GLU 108 H -0.03 0.24 0.18 -0.55 8.60 8.44 2kz4A17 GLU 108 HA -0.05 0.05 0.66 -0.75 4.29 4.20 2kz4A17 GLU 108 HB2 -0.03 0.04 0.12 -0.04 2.09 2.17 2kz4A17 GLU 108 HB3 -0.03 0.05 0.14 -0.04 1.99 2.11 2kz4A17 GLU 108 HG2 -0.04 -0.17 -0.09 -0.04 2.34 2.00 2kz4A17 GLU 108 HG3 -0.05 0.04 -0.03 -0.04 2.34 2.26 2kz4A17 GLY 109 H -0.06 0.20 0.14 -0.55 8.43 8.15 2kz4A17 GLY 109 HA2 -0.04 0.17 0.53 -0.51 4.01 4.16 2kz4A17 GLY 109 HA3 -0.05 0.06 0.36 -0.51 4.01 3.86 2kz4A17 ALA 110 H -0.03 0.02 -0.85 -0.55 8.40 7.00 2kz4A17 ALA 110 HA -0.02 -0.04 0.25 -0.75 4.34 3.77 2kz4A17 ALA 110 HB3 -0.02 0.07 -0.02 -0.04 1.41 1.40 2kz4A17 GLU 111 H -0.03 0.08 -0.01 -0.55 8.60 8.10 2kz4A17 GLU 111 HA -0.03 0.05 0.46 -0.75 4.29 4.02 2kz4A17 GLU 111 HB2 -0.02 0.02 0.19 -0.04 2.09 2.23 2kz4A17 GLU 111 HB3 -0.02 0.06 0.08 -0.04 1.99 2.06 2kz4A17 GLU 111 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 2kz4A17 GLU 111 HG3 -0.03 -0.10 0.05 -0.04 2.34 2.21 2kz4A17 LYS 112 H -0.02 0.29 0.19 -0.55 8.42 8.33 2kz4A17 LYS 112 HA -0.01 0.11 0.18 -0.75 4.32 3.85 2kz4A17 LYS 112 HB2 -0.01 0.14 0.01 -0.04 1.87 1.97 2kz4A17 LYS 112 HB3 -0.01 0.00 0.10 -0.04 1.79 1.85 2kz4A17 LYS 112 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 2kz4A17 LYS 112 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 2kz4A17 LYS 112 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2kz4A17 LYS 112 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 2kz4A17 LYS 112 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2kz4A17 LYS 112 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94