============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 5 0.900 10.375 12.988 -39.619 -99.200 -91.000 HIS 6 0.900 17.250 9.809 -36.798 -99.200 -91.000 HIS 7 0.900 12.582 2.867 -42.890 -99.200 -91.000 HIS 8 0.900 16.840 3.749 -35.903 -99.200 -91.000 HIS 9 0.900 12.307 -4.136 -40.514 -99.200 -91.000 HIS 10 0.900 11.113 -5.460 -33.802 -99.200 -91.000 TYR 18 0.840 17.587 5.548 -19.608 -99.200 -91.000 PHE 19 1.000 9.089 5.560 -17.373 -99.200 -91.000 HIS 22 0.900 7.329 16.865 -21.315 -99.200 -91.000 PHE 41 1.000 8.404 17.318 -44.097 -99.200 -91.000 PHE 55 1.000 -4.090 18.384 -35.178 -99.200 -91.000 PHE 64 1.000 1.575 4.828 -48.213 -99.200 -91.000 HIS 73 0.900 -8.710 2.771 -48.488 -99.200 -91.000 HIS 88 0.900 -14.781 16.949 -35.103 -99.200 -91.000 PHE 90 1.000 -4.224 12.329 -40.042 -99.200 -91.000 HIS 95 0.900 5.372 15.707 -52.804 -99.200 -91.000 TYR 100 0.840 9.991 18.449 -49.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdnA17 MET 1 HA -0.01 -0.03 0.27 -0.75 4.52 3.99 2kdnA17 MET 1 HB2 0.01 0.00 0.08 -0.04 2.15 2.20 2kdnA17 MET 1 HB3 0.00 -0.02 0.13 -0.04 2.03 2.10 2kdnA17 MET 1 HG2 0.02 0.00 -0.02 -0.04 2.63 2.59 2kdnA17 MET 1 HG3 0.01 0.02 -0.27 -0.04 2.56 2.27 2kdnA17 MET 1 HE3 0.04 -0.00 0.02 -0.04 2.10 2.11 2kdnA17 GLY 2 H -0.04 0.08 0.13 -0.55 8.43 8.05 2kdnA17 GLY 2 HA2 -0.04 0.08 0.35 -0.51 4.01 3.89 2kdnA17 GLY 2 HA3 -0.05 0.01 0.38 -0.51 4.01 3.84 2kdnA17 SER 3 H -0.11 0.02 0.13 -0.55 8.46 7.95 2kdnA17 SER 3 HA -0.12 0.08 0.53 -0.75 4.49 4.23 2kdnA17 SER 3 HB2 -0.12 -0.11 -0.16 -0.04 3.95 3.53 2kdnA17 SER 3 HB3 -0.25 0.02 0.01 -0.04 3.93 3.67 2kdnA17 SER 4 H -0.10 0.13 0.19 -0.55 8.46 8.13 2kdnA17 SER 4 HA -0.10 0.08 0.57 -0.75 4.49 4.28 2kdnA17 SER 4 HB2 0.04 0.07 0.13 -0.04 3.95 4.15 2kdnA17 SER 4 HB3 0.05 0.02 0.16 -0.04 3.93 4.12 2kdnA17 HIS 5 H -0.10 0.14 0.14 -0.55 8.41 8.05 2kdnA17 HIS 5 HA -0.03 0.24 0.37 -0.75 4.63 4.46 2kdnA17 HIS 5 HB2 -0.12 -0.09 0.13 -0.04 3.26 3.15 2kdnA17 HIS 5 HB3 -0.05 0.08 0.23 -0.04 3.20 3.42 2kdnA17 HIS 5 HD2 -0.05 -0.08 0.08 -0.04 6.97 6.88 2kdnA17 HIS 5 HE1 -0.20 -0.05 0.08 -0.04 7.75 7.53 2kdnA17 HIS 6 H 0.05 0.03 -0.64 -0.55 8.41 7.31 2kdnA17 HIS 6 HA -0.04 0.09 0.68 -0.75 4.63 4.61 2kdnA17 HIS 6 HB2 0.00 -0.01 0.06 -0.04 3.26 3.27 2kdnA17 HIS 6 HB3 -0.40 0.01 -0.08 -0.04 3.20 2.70 2kdnA17 HIS 6 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.90 2kdnA17 HIS 6 HE1 0.04 0.02 -0.02 -0.04 7.75 7.75 2kdnA17 HIS 7 H 0.05 0.17 0.09 -0.55 8.41 8.17 2kdnA17 HIS 7 HA -0.01 0.16 0.34 -0.75 4.63 4.36 2kdnA17 HIS 7 HB2 -0.01 0.08 0.10 -0.04 3.26 3.38 2kdnA17 HIS 7 HB3 -0.02 -0.07 0.22 -0.04 3.20 3.28 2kdnA17 HIS 7 HD2 0.02 -0.06 0.04 -0.04 6.97 6.92 2kdnA17 HIS 7 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 2kdnA17 HIS 8 H -0.04 0.50 0.27 -0.55 8.41 8.60 2kdnA17 HIS 8 HA -0.01 0.13 0.83 -0.75 4.63 4.83 2kdnA17 HIS 8 HB2 -0.02 0.09 0.17 -0.04 3.26 3.45 2kdnA17 HIS 8 HB3 -0.02 -0.21 -0.02 -0.04 3.20 2.90 2kdnA17 HIS 8 HD2 0.03 0.07 -0.02 -0.04 6.97 7.00 2kdnA17 HIS 8 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.63 2kdnA17 HIS 9 H 0.10 0.24 0.06 -0.55 8.41 8.27 2kdnA17 HIS 9 HA -0.08 0.21 0.64 -0.75 4.63 4.64 2kdnA17 HIS 9 HB2 -0.09 0.04 0.06 -0.04 3.26 3.24 2kdnA17 HIS 9 HB3 0.01 -0.02 0.21 -0.04 3.20 3.36 2kdnA17 HIS 9 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.94 2kdnA17 HIS 9 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2kdnA17 HIS 10 H -0.05 0.48 0.12 -0.55 8.41 8.41 2kdnA17 HIS 10 HA -0.11 0.10 0.24 -0.75 4.63 4.11 2kdnA17 HIS 10 HB2 -0.34 -0.02 -0.20 -0.04 3.26 2.66 2kdnA17 HIS 10 HB3 -0.15 0.19 -0.03 -0.04 3.20 3.17 2kdnA17 HIS 10 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.87 2kdnA17 HIS 10 HE1 -0.05 -0.00 0.01 -0.04 7.75 7.66 2kdnA17 SER 11 H 0.02 -0.02 -1.02 -0.55 8.46 6.89 2kdnA17 SER 11 HA -0.06 0.14 0.38 -0.75 4.49 4.20 2kdnA17 SER 11 HB2 -0.09 -0.06 -0.06 -0.04 3.95 3.70 2kdnA17 SER 11 HB3 -0.08 0.01 -0.02 -0.04 3.93 3.81 2kdnA17 SER 12 H -0.09 0.07 -0.25 -0.55 8.46 7.64 2kdnA17 SER 12 HA -0.16 -0.01 0.50 -0.75 4.49 4.07 2kdnA17 SER 12 HB2 -0.05 0.07 0.16 -0.04 3.95 4.09 2kdnA17 SER 12 HB3 -0.07 -0.00 0.05 -0.04 3.93 3.86 2kdnA17 GLY 13 H -0.13 0.22 0.20 -0.55 8.43 8.18 2kdnA17 GLY 13 HA2 -0.10 0.06 0.32 -0.51 4.01 3.79 2kdnA17 GLY 13 HA3 -0.19 0.16 0.35 -0.51 4.01 3.81 2kdnA17 ARG 14 H -0.06 -0.12 0.21 -0.55 8.46 7.94 2kdnA17 ARG 14 HA -0.03 0.26 0.80 -0.75 4.34 4.62 2kdnA17 ARG 14 HB2 -0.02 0.03 0.07 -0.04 1.90 1.94 2kdnA17 ARG 14 HB3 -0.04 0.14 -0.07 -0.04 1.80 1.79 2kdnA17 ARG 14 HG2 -0.07 -0.01 0.08 -0.04 1.67 1.63 2kdnA17 ARG 14 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.59 2kdnA17 ARG 14 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.14 2kdnA17 ARG 14 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 2kdnA17 GLU 15 H -0.02 -0.01 0.19 -0.55 8.60 8.21 2kdnA17 GLU 15 HA 0.11 0.18 0.51 -0.75 4.29 4.34 2kdnA17 GLU 15 HB2 0.06 0.07 0.19 -0.04 2.09 2.37 2kdnA17 GLU 15 HB3 0.01 0.04 0.10 -0.04 1.99 2.11 2kdnA17 GLU 15 HG2 -0.03 -0.19 0.11 -0.04 2.34 2.18 2kdnA17 GLU 15 HG3 0.01 0.10 -0.12 -0.04 2.34 2.28 2kdnA17 ASN 16 H 0.02 0.03 -0.73 -0.55 8.53 7.30 2kdnA17 ASN 16 HA 0.07 0.17 0.29 -0.75 4.76 4.54 2kdnA17 ASN 16 HB2 0.01 0.06 -0.09 -0.04 2.88 2.81 2kdnA17 ASN 16 HB3 0.01 0.04 -0.05 -0.04 2.79 2.75 2kdnA17 ASN 16 HD21 -0.01 0.04 -0.33 -0.04 7.03 6.69 2kdnA17 ASN 16 HD22 -0.02 0.09 -0.20 -0.04 7.74 7.57 2kdnA17 LEU 17 H 0.04 0.15 -0.53 -0.55 8.37 7.49 2kdnA17 LEU 17 HA 0.02 0.08 0.46 -0.75 4.35 4.16 2kdnA17 LEU 17 HB2 -0.06 0.01 0.05 -0.04 1.64 1.59 2kdnA17 LEU 17 HB3 -0.25 -0.01 -0.02 -0.04 1.64 1.32 2kdnA17 LEU 17 HG -0.06 -0.00 0.03 -0.04 1.64 1.57 2kdnA17 LEU 17 HD13 -0.04 0.00 0.02 -0.04 0.93 0.86 2kdnA17 LEU 17 HD23 -0.01 0.06 0.01 -0.04 0.89 0.91 2kdnA17 TYR 18 H 0.18 0.37 -0.40 -0.55 8.29 7.89 2kdnA17 TYR 18 HA -0.04 0.11 0.90 -0.75 4.56 4.78 2kdnA17 TYR 18 HB2 -0.01 0.12 0.21 -0.04 3.06 3.34 2kdnA17 TYR 18 HB3 -0.05 -0.02 0.08 -0.04 2.98 2.95 2kdnA17 TYR 18 HD2 -0.03 -0.00 0.02 -0.04 7.15 7.09 2kdnA17 TYR 18 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2kdnA17 PHE 19 H -0.06 0.30 -0.11 -0.55 8.34 7.92 2kdnA17 PHE 19 HA 0.03 0.19 0.53 -0.75 4.62 4.62 2kdnA17 PHE 19 HB2 0.00 -0.04 0.13 -0.04 3.15 3.20 2kdnA17 PHE 19 HB3 -0.01 0.20 -0.01 -0.04 3.06 3.20 2kdnA17 PHE 19 HD2 -0.02 0.08 -0.06 -0.04 7.28 7.23 2kdnA17 PHE 19 HE2 -0.04 0.00 0.00 -0.04 7.38 7.31 2kdnA17 PHE 19 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.23 2kdnA17 GLN 20 H -0.19 0.07 -0.46 -0.55 8.47 7.34 2kdnA17 GLN 20 HA -0.15 0.10 0.57 -0.75 4.36 4.12 2kdnA17 GLN 20 HB2 -0.10 0.01 0.12 -0.04 2.15 2.14 2kdnA17 GLN 20 HB3 -0.10 0.01 0.16 -0.04 2.02 2.05 2kdnA17 GLN 20 HG2 -0.18 0.02 0.03 -0.04 2.40 2.23 2kdnA17 GLN 20 HG3 -0.30 0.03 0.00 -0.04 2.39 2.07 2kdnA17 GLN 20 HE21 -1.09 0.05 0.01 -0.04 6.97 5.91 2kdnA17 GLN 20 HE22 -0.74 0.02 -0.04 -0.04 7.69 6.90 2kdnA17 GLY 21 H 0.06 0.64 -0.30 -0.55 8.43 8.28 2kdnA17 GLY 21 HA2 0.10 0.15 0.69 -0.51 4.01 4.45 2kdnA17 GLY 21 HA3 0.05 0.03 0.24 -0.51 4.01 3.82 2kdnA17 HIS 22 H 0.29 0.09 -0.06 -0.55 8.41 8.18 2kdnA17 HIS 22 HA 0.02 0.04 0.43 -0.75 4.63 4.36 2kdnA17 HIS 22 HB2 0.01 0.01 0.02 -0.04 3.26 3.25 2kdnA17 HIS 22 HB3 0.01 0.00 0.09 -0.04 3.20 3.26 2kdnA17 HIS 22 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.92 2kdnA17 HIS 22 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 2kdnA17 MET 23 H 0.02 0.19 0.21 -0.55 8.47 8.35 2kdnA17 MET 23 HA -0.15 0.11 0.85 -0.75 4.52 4.58 2kdnA17 MET 23 HB2 -0.06 -0.08 -0.01 -0.04 2.15 1.96 2kdnA17 MET 23 HB3 -0.05 0.17 -0.17 -0.04 2.03 1.94 2kdnA17 MET 23 HG2 0.00 0.02 0.07 -0.04 2.63 2.68 2kdnA17 MET 23 HG3 -0.02 -0.03 -0.08 -0.04 2.56 2.39 2kdnA17 MET 23 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.01 2kdnA17 CYS 24 H -0.08 0.15 0.14 -0.55 8.50 8.17 2kdnA17 CYS 24 HA -0.02 0.16 0.48 -0.75 4.58 4.44 2kdnA17 CYS 24 HB2 -0.04 -0.05 0.10 -0.04 2.97 2.94 2kdnA17 CYS 24 HB3 -0.02 -0.05 0.18 -0.04 2.97 3.03 2kdnA17 ILE 25 H -0.02 0.19 0.19 -0.55 8.25 8.06 2kdnA17 ILE 25 HA -0.04 0.15 0.34 -0.75 4.18 3.87 2kdnA17 ILE 25 HB -0.01 0.06 0.15 -0.04 1.89 2.05 2kdnA17 ILE 25 HG12 -0.01 0.12 0.04 -0.04 1.49 1.60 2kdnA17 ILE 25 HG13 -0.07 -0.02 -0.14 -0.04 1.21 0.93 2kdnA17 ILE 25 HG23 -0.01 0.01 0.07 -0.04 0.93 0.96 2kdnA17 ILE 25 HD13 -0.03 0.00 0.06 -0.04 0.88 0.87 2kdnA17 GLN 26 H -0.09 0.09 -0.12 -0.55 8.47 7.81 2kdnA17 GLN 26 HA -0.32 0.11 0.40 -0.75 4.36 3.81 2kdnA17 GLN 26 HB2 -0.27 0.04 0.07 -0.04 2.15 1.94 2kdnA17 GLN 26 HB3 -0.10 -0.02 0.04 -0.04 2.02 1.91 2kdnA17 GLN 26 HG2 -0.13 0.01 -0.32 -0.04 2.40 1.92 2kdnA17 GLN 26 HG3 -0.35 -0.03 -0.02 -0.04 2.39 1.94 2kdnA17 GLN 26 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 2kdnA17 GLN 26 HE22 0.03 0.10 0.06 -0.04 7.69 7.84 2kdnA17 LYS 27 H -0.08 0.09 -0.39 -0.55 8.42 7.48 2kdnA17 LYS 27 HA -0.08 0.02 0.27 -0.75 4.32 3.78 2kdnA17 LYS 27 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.78 2kdnA17 LYS 27 HB3 -0.06 0.16 -0.04 -0.04 1.79 1.81 2kdnA17 LYS 27 HG2 -0.06 -0.12 -0.05 -0.04 1.46 1.19 2kdnA17 LYS 27 HG3 -0.06 0.07 0.03 -0.04 1.46 1.45 2kdnA17 LYS 27 HD2 -0.05 0.05 -0.22 -0.04 1.69 1.43 2kdnA17 LYS 27 HD3 -0.06 -0.13 -0.17 -0.04 1.68 1.28 2kdnA17 LYS 27 HE2 -0.05 0.19 -0.20 -0.04 2.99 2.88 2kdnA17 LYS 27 HE3 -0.04 0.05 -0.04 -0.04 2.99 2.91 2kdnA17 VAL 28 H -0.07 0.37 -0.36 -0.55 8.24 7.63 2kdnA17 VAL 28 HA -0.05 0.05 0.38 -0.75 4.13 3.75 2kdnA17 VAL 28 HB -0.07 0.18 0.14 -0.04 2.12 2.33 2kdnA17 VAL 28 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2kdnA17 VAL 28 HG23 -0.03 0.07 -0.07 -0.04 0.95 0.87 2kdnA17 ILE 29 H -0.12 0.47 -0.20 -0.55 8.25 7.86 2kdnA17 ILE 29 HA -0.13 0.04 0.45 -0.75 4.18 3.80 2kdnA17 ILE 29 HB -0.20 0.10 0.15 -0.04 1.89 1.90 2kdnA17 ILE 29 HG12 -0.19 -0.00 -0.07 -0.04 1.49 1.18 2kdnA17 ILE 29 HG13 -0.19 -0.02 0.00 -0.04 1.21 0.97 2kdnA17 ILE 29 HG23 -0.23 -0.02 -0.21 -0.04 0.93 0.43 2kdnA17 ILE 29 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.70 2kdnA17 GLU 30 H -0.11 0.62 -0.12 -0.55 8.60 8.45 2kdnA17 GLU 30 HA -0.05 -0.00 0.30 -0.75 4.29 3.78 2kdnA17 GLU 30 HB2 -0.08 0.13 0.14 -0.04 2.09 2.24 2kdnA17 GLU 30 HB3 -0.08 -0.07 -0.01 -0.04 1.99 1.78 2kdnA17 GLU 30 HG2 -0.05 -0.05 -0.08 -0.04 2.34 2.13 2kdnA17 GLU 30 HG3 -0.09 0.18 -0.06 -0.04 2.34 2.33 2kdnA17 ASP 31 H -0.07 0.59 -0.23 -0.55 8.40 8.14 2kdnA17 ASP 31 HA -0.06 0.03 0.52 -0.75 4.63 4.37 2kdnA17 ASP 31 HB2 -0.05 0.17 0.09 -0.04 2.71 2.88 2kdnA17 ASP 31 HB3 -0.04 0.00 0.03 -0.04 2.70 2.65 2kdnA17 LYS 32 H -0.07 0.31 -0.45 -0.55 8.42 7.66 2kdnA17 LYS 32 HA -0.05 0.05 0.45 -0.75 4.32 4.02 2kdnA17 LYS 32 HB2 -0.07 0.13 0.12 -0.04 1.87 2.01 2kdnA17 LYS 32 HB3 -0.10 0.08 0.23 -0.04 1.79 1.96 2kdnA17 LYS 32 HG2 -0.09 -0.05 -0.05 -0.04 1.46 1.23 2kdnA17 LYS 32 HG3 -0.07 -0.04 -0.30 -0.04 1.46 1.01 2kdnA17 LYS 32 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 2kdnA17 LYS 32 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2kdnA17 LYS 32 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.86 2kdnA17 LYS 32 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2kdnA17 LEU 33 H -0.07 0.51 -0.03 -0.55 8.37 8.24 2kdnA17 LEU 33 HA -0.02 0.08 0.50 -0.75 4.35 4.16 2kdnA17 LEU 33 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 2kdnA17 LEU 33 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 2kdnA17 LEU 33 HG -0.04 0.23 0.10 -0.04 1.64 1.89 2kdnA17 LEU 33 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.70 2kdnA17 LEU 33 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 2kdnA17 SER 34 H -0.03 0.30 -0.41 -0.55 8.46 7.77 2kdnA17 SER 34 HA -0.00 -0.05 0.48 -0.75 4.49 4.16 2kdnA17 SER 34 HB2 -0.05 0.35 0.20 -0.04 3.95 4.41 2kdnA17 SER 34 HB3 -0.04 0.05 0.16 -0.04 3.93 4.06 2kdnA17 SER 35 H -0.02 0.73 -0.16 -0.55 8.46 8.45 2kdnA17 SER 35 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 2kdnA17 SER 35 HB2 -0.02 0.14 0.11 -0.04 3.95 4.14 2kdnA17 SER 35 HB3 -0.01 -0.07 0.08 -0.04 3.93 3.89 2kdnA17 ALA 36 H -0.01 0.13 -0.83 -0.55 8.40 7.15 2kdnA17 ALA 36 HA 0.00 0.10 0.59 -0.75 4.34 4.28 2kdnA17 ALA 36 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2kdnA17 LEU 37 H 0.01 0.39 0.07 -0.55 8.37 8.29 2kdnA17 LEU 37 HA -0.01 0.13 0.73 -0.75 4.35 4.44 2kdnA17 LEU 37 HB2 -0.02 0.07 0.03 -0.04 1.64 1.68 2kdnA17 LEU 37 HB3 -0.11 -0.13 -0.14 -0.04 1.64 1.23 2kdnA17 LEU 37 HG -0.10 0.00 -0.13 -0.04 1.64 1.37 2kdnA17 LEU 37 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 2kdnA17 LEU 37 HD23 -0.17 -0.04 -0.10 -0.04 0.89 0.54 2kdnA17 LYS 38 H 0.02 0.48 0.21 -0.55 8.42 8.58 2kdnA17 LYS 38 HA 0.05 0.03 0.33 -0.75 4.32 3.97 2kdnA17 LYS 38 HB2 0.25 0.08 0.13 -0.04 1.87 2.29 2kdnA17 LYS 38 HB3 0.16 -0.08 -0.01 -0.04 1.79 1.82 2kdnA17 LYS 38 HG2 -0.00 0.09 -0.24 -0.04 1.46 1.26 2kdnA17 LYS 38 HG3 -0.05 -0.10 -0.04 -0.04 1.46 1.22 2kdnA17 LYS 38 HD2 0.01 0.18 -0.14 -0.04 1.69 1.70 2kdnA17 LYS 38 HD3 0.00 -0.06 -0.09 -0.04 1.68 1.49 2kdnA17 LYS 38 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 2kdnA17 LYS 38 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.84 2kdnA17 PRO 39 HA 0.02 -0.03 0.48 -0.51 4.44 4.40 2kdnA17 PRO 39 HB2 0.07 0.08 -0.26 -0.04 2.28 2.12 2kdnA17 PRO 39 HB3 0.02 -0.06 -0.16 -0.04 2.02 1.78 2kdnA17 PRO 39 HG2 0.05 0.04 -0.09 -0.04 2.03 1.99 2kdnA17 PRO 39 HG3 0.02 0.01 -0.11 -0.04 2.03 1.91 2kdnA17 PRO 39 HD2 0.05 0.14 0.06 -0.04 3.68 3.89 2kdnA17 PRO 39 HD3 0.03 0.04 0.16 -0.04 3.65 3.83 2kdnA17 THR 40 H 0.02 0.11 0.35 -0.55 8.28 8.21 2kdnA17 THR 40 HA 0.05 0.16 0.46 -0.75 4.39 4.31 2kdnA17 THR 40 HB 0.02 -0.00 0.04 -0.04 4.32 4.34 2kdnA17 THR 40 HG23 -0.02 -0.00 0.12 -0.04 1.22 1.28 2kdnA17 PHE 41 H 0.07 0.36 -0.04 -0.55 8.34 8.17 2kdnA17 PHE 41 HA -0.54 0.19 0.75 -0.75 4.62 4.26 2kdnA17 PHE 41 HB2 -0.23 0.03 -0.15 -0.04 3.15 2.77 2kdnA17 PHE 41 HB3 -0.24 -0.11 0.04 -0.04 3.06 2.71 2kdnA17 PHE 41 HD2 -0.27 0.01 -0.12 -0.04 7.28 6.85 2kdnA17 PHE 41 HE2 -0.15 -0.01 -0.07 -0.04 7.38 7.11 2kdnA17 PHE 41 HZ -0.09 0.01 -0.08 -0.04 7.32 7.12 2kdnA17 LEU 42 H -0.59 0.27 0.05 -0.55 8.37 7.56 2kdnA17 LEU 42 HA -0.14 0.45 0.88 -0.75 4.35 4.78 2kdnA17 LEU 42 HB2 0.06 0.00 -0.21 -0.04 1.64 1.45 2kdnA17 LEU 42 HB3 0.11 -0.00 0.04 -0.04 1.64 1.75 2kdnA17 LEU 42 HG 0.02 0.01 -0.07 -0.04 1.64 1.57 2kdnA17 LEU 42 HD13 -0.01 -0.02 -0.28 -0.04 0.93 0.58 2kdnA17 LEU 42 HD23 0.05 0.00 -0.09 -0.04 0.89 0.82 2kdnA17 GLU 43 H -0.16 0.44 0.22 -0.55 8.60 8.54 2kdnA17 GLU 43 HA -0.13 0.18 0.77 -0.75 4.29 4.36 2kdnA17 GLU 43 HB2 -0.47 0.05 -0.14 -0.04 2.09 1.49 2kdnA17 GLU 43 HB3 -0.11 -0.06 0.03 -0.04 1.99 1.81 2kdnA17 GLU 43 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 2kdnA17 GLU 43 HG3 0.00 0.01 -0.28 -0.04 2.34 2.03 2kdnA17 LEU 44 H -0.00 0.27 0.11 -0.55 8.37 8.21 2kdnA17 LEU 44 HA 0.09 0.24 0.87 -0.75 4.35 4.80 2kdnA17 LEU 44 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 2kdnA17 LEU 44 HB3 0.20 -0.03 -0.13 -0.04 1.64 1.65 2kdnA17 LEU 44 HG 0.25 0.02 -0.23 -0.04 1.64 1.64 2kdnA17 LEU 44 HD13 0.07 -0.00 -0.33 -0.04 0.93 0.63 2kdnA17 LEU 44 HD23 -0.17 0.00 -0.10 -0.04 0.89 0.58 2kdnA17 VAL 45 H 0.09 0.82 0.30 -0.55 8.24 8.89 2kdnA17 VAL 45 HA 0.09 0.15 0.97 -0.75 4.13 4.58 2kdnA17 VAL 45 HB 0.02 -0.01 0.16 -0.04 2.12 2.25 2kdnA17 VAL 45 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2kdnA17 VAL 45 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 2kdnA17 ASP 46 H 0.06 0.18 0.14 -0.55 8.40 8.22 2kdnA17 ASP 46 HA -0.35 0.23 0.74 -0.75 4.63 4.49 2kdnA17 ASP 46 HB2 -0.28 -0.02 0.07 -0.04 2.71 2.43 2kdnA17 ASP 46 HB3 -0.08 -0.01 0.16 -0.04 2.70 2.73 2kdnA17 LYS 47 H -0.18 0.84 0.46 -0.55 8.42 8.97 2kdnA17 LYS 47 HA -0.06 0.14 0.89 -0.75 4.32 4.54 2kdnA17 LYS 47 HB2 -0.07 -0.01 -0.04 -0.04 1.87 1.71 2kdnA17 LYS 47 HB3 -0.05 0.01 -0.09 -0.04 1.79 1.63 2kdnA17 LYS 47 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.16 2kdnA17 LYS 47 HG3 -0.05 0.09 -0.07 -0.04 1.46 1.39 2kdnA17 LYS 47 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.54 2kdnA17 LYS 47 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.49 2kdnA17 LYS 47 HE2 -0.04 -0.00 -0.14 -0.04 2.99 2.76 2kdnA17 LYS 47 HE3 -0.03 -0.00 -0.10 -0.04 2.99 2.81 2kdnA17 SER 48 H -0.05 0.19 0.09 -0.55 8.46 8.14 2kdnA17 SER 48 HA -0.07 0.15 0.80 -0.75 4.49 4.61 2kdnA17 SER 48 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 2kdnA17 SER 48 HB3 -0.05 0.04 0.10 -0.04 3.93 3.98 2kdnA17 CYS 49 H -0.07 0.44 0.06 -0.55 8.50 8.38 2kdnA17 CYS 49 HA -0.03 0.23 0.75 -0.75 4.58 4.78 2kdnA17 CYS 49 HB2 -0.04 0.01 -0.15 -0.04 2.97 2.75 2kdnA17 CYS 49 HB3 -0.04 0.02 -0.04 -0.04 2.97 2.88 2kdnA17 GLY 50 H -0.05 0.09 -0.26 -0.55 8.43 7.67 2kdnA17 GLY 50 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 2kdnA17 GLY 50 HA3 -0.03 0.19 0.53 -0.51 4.01 4.20 2kdnA17 CYS 51 H -0.05 0.33 -0.89 -0.55 8.50 7.34 2kdnA17 CYS 51 HA -0.12 0.11 0.41 -0.75 4.58 4.22 2kdnA17 CYS 51 HB2 -0.02 -0.01 -0.05 -0.04 2.97 2.85 2kdnA17 CYS 51 HB3 -0.02 0.02 0.08 -0.04 2.97 3.01 2kdnA17 GLY 52 H -0.13 0.34 -0.94 -0.55 8.43 7.16 2kdnA17 GLY 52 HA2 -0.12 0.01 0.23 -0.51 4.01 3.63 2kdnA17 GLY 52 HA3 -0.22 0.08 0.53 -0.51 4.01 3.89 2kdnA17 THR 53 H -0.11 0.13 0.16 -0.55 8.28 7.91 2kdnA17 THR 53 HA -0.19 0.08 0.58 -0.75 4.39 4.11 2kdnA17 THR 53 HB -0.09 -0.00 0.08 -0.04 4.32 4.27 2kdnA17 THR 53 HG23 0.04 -0.01 0.11 -0.04 1.22 1.33 2kdnA17 SER 54 H -0.28 0.28 0.28 -0.55 8.46 8.19 2kdnA17 SER 54 HA 0.00 0.03 0.84 -0.75 4.49 4.61 2kdnA17 SER 54 HB2 -0.01 0.22 0.09 -0.04 3.95 4.21 2kdnA17 SER 54 HB3 -0.02 0.02 -0.14 -0.04 3.93 3.75 2kdnA17 PHE 55 H 0.22 0.28 0.18 -0.55 8.34 8.48 2kdnA17 PHE 55 HA 0.01 0.22 0.87 -0.75 4.62 4.97 2kdnA17 PHE 55 HB2 0.29 -0.01 0.06 -0.04 3.15 3.45 2kdnA17 PHE 55 HB3 0.14 -0.00 -0.14 -0.04 3.06 3.01 2kdnA17 PHE 55 HD2 0.09 -0.00 -0.23 -0.04 7.28 7.10 2kdnA17 PHE 55 HE2 0.04 0.05 -0.08 -0.04 7.38 7.35 2kdnA17 PHE 55 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 2kdnA17 ASP 56 H 0.05 0.72 0.28 -0.55 8.40 8.90 2kdnA17 ASP 56 HA -0.28 0.26 0.96 -0.75 4.63 4.82 2kdnA17 ASP 56 HB2 -0.06 0.03 -0.01 -0.04 2.71 2.63 2kdnA17 ASP 56 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.69 2kdnA17 ALA 57 H -0.36 0.74 0.34 -0.55 8.40 8.57 2kdnA17 ALA 57 HA 0.02 0.45 1.06 -0.75 4.34 5.12 2kdnA17 ALA 57 HB3 0.18 -0.01 -0.03 -0.04 1.41 1.51 2kdnA17 VAL 58 H 0.01 0.57 0.33 -0.55 8.24 8.61 2kdnA17 VAL 58 HA 0.05 0.05 0.82 -0.75 4.13 4.30 2kdnA17 VAL 58 HB 0.11 -0.06 0.16 -0.04 2.12 2.29 2kdnA17 VAL 58 HG13 0.07 0.01 -0.18 -0.04 0.97 0.82 2kdnA17 VAL 58 HG23 0.05 0.02 -0.00 -0.04 0.95 0.98 2kdnA17 ILE 59 H 0.09 0.65 0.34 -0.55 8.25 8.78 2kdnA17 ILE 59 HA 0.07 0.21 1.01 -0.75 4.18 4.72 2kdnA17 ILE 59 HB 0.13 0.01 -0.06 -0.04 1.89 1.93 2kdnA17 ILE 59 HG12 0.07 0.04 -0.11 -0.04 1.49 1.45 2kdnA17 ILE 59 HG13 0.15 0.01 -0.08 -0.04 1.21 1.25 2kdnA17 ILE 59 HG23 0.18 -0.02 0.02 -0.04 0.93 1.06 2kdnA17 ILE 59 HD13 0.16 -0.03 -0.19 -0.04 0.88 0.78 2kdnA17 VAL 60 H 0.09 0.82 0.26 -0.55 8.24 8.86 2kdnA17 VAL 60 HA 0.12 0.56 1.04 -0.75 4.13 5.10 2kdnA17 VAL 60 HB 0.12 -0.05 0.20 -0.04 2.12 2.35 2kdnA17 VAL 60 HG13 0.06 -0.04 -0.43 -0.04 0.97 0.51 2kdnA17 VAL 60 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.61 2kdnA17 SER 61 H 0.06 0.58 0.28 -0.55 8.46 8.83 2kdnA17 SER 61 HA -0.02 0.05 0.72 -0.75 4.49 4.48 2kdnA17 SER 61 HB2 -0.12 0.02 0.09 -0.04 3.95 3.90 2kdnA17 SER 61 HB3 -0.05 0.10 -0.12 -0.04 3.93 3.82 2kdnA17 ASN 62 H -0.06 0.26 0.22 -0.55 8.53 8.41 2kdnA17 ASN 62 HA 0.00 0.07 0.58 -0.75 4.76 4.66 2kdnA17 ASN 62 HB2 -0.07 0.08 0.16 -0.04 2.88 3.01 2kdnA17 ASN 62 HB3 -0.03 0.07 0.08 -0.04 2.79 2.86 2kdnA17 ASN 62 HD21 -0.05 0.09 0.08 -0.04 7.03 7.12 2kdnA17 ASN 62 HD22 -0.01 -0.02 0.07 -0.04 7.74 7.73 2kdnA17 ASN 63 H -0.13 0.10 -0.26 -0.55 8.53 7.70 2kdnA17 ASN 63 HA -0.06 0.11 0.43 -0.75 4.76 4.49 2kdnA17 ASN 63 HB2 -0.18 0.12 0.09 -0.04 2.88 2.87 2kdnA17 ASN 63 HB3 -0.59 -0.02 -0.03 -0.04 2.79 2.11 2kdnA17 ASN 63 HD21 -0.60 -0.01 -0.09 -0.04 7.03 6.29 2kdnA17 ASN 63 HD22 -0.08 0.02 -0.08 -0.04 7.74 7.57 2kdnA17 PHE 64 H -0.08 0.29 -0.45 -0.55 8.34 7.55 2kdnA17 PHE 64 HA 0.02 0.14 0.69 -0.75 4.62 4.72 2kdnA17 PHE 64 HB2 0.03 0.10 0.04 -0.04 3.15 3.28 2kdnA17 PHE 64 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 2kdnA17 PHE 64 HD2 0.04 0.05 -0.13 -0.04 7.28 7.19 2kdnA17 PHE 64 HE2 0.04 0.04 -0.12 -0.04 7.38 7.30 2kdnA17 PHE 64 HZ 0.04 0.04 -0.03 -0.04 7.32 7.33 2kdnA17 GLU 65 H 0.08 0.64 -0.44 -0.55 8.60 8.33 2kdnA17 GLU 65 HA 0.06 0.15 0.71 -0.75 4.29 4.46 2kdnA17 GLU 65 HB2 0.03 -0.10 0.13 -0.04 2.09 2.11 2kdnA17 GLU 65 HB3 0.03 0.38 0.30 -0.04 1.99 2.65 2kdnA17 GLU 65 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 2kdnA17 GLU 65 HG3 0.02 0.06 -0.24 -0.04 2.34 2.15 2kdnA17 ASP 66 H 0.08 0.19 -0.15 -0.55 8.40 7.98 2kdnA17 ASP 66 HA 0.03 0.14 0.42 -0.75 4.63 4.47 2kdnA17 ASP 66 HB2 0.05 0.07 0.13 -0.04 2.71 2.91 2kdnA17 ASP 66 HB3 0.07 -0.06 0.04 -0.04 2.70 2.71 2kdnA17 LYS 67 H 0.07 0.08 -0.88 -0.55 8.42 7.14 2kdnA17 LYS 67 HA 0.03 0.07 0.13 -0.75 4.32 3.80 2kdnA17 LYS 67 HB2 0.02 0.23 -0.18 -0.04 1.87 1.90 2kdnA17 LYS 67 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 2kdnA17 LYS 67 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.38 2kdnA17 LYS 67 HG3 0.02 0.26 -0.23 -0.04 1.46 1.48 2kdnA17 LYS 67 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 2kdnA17 LYS 67 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 2kdnA17 LYS 67 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2kdnA17 LYS 67 HE3 0.01 0.06 0.01 -0.04 2.99 3.02 2kdnA17 LYS 68 H 0.07 0.06 -0.41 -0.55 8.42 7.58 2kdnA17 LYS 68 HA 0.02 0.19 0.77 -0.75 4.32 4.54 2kdnA17 LYS 68 HB2 0.08 -0.00 0.16 -0.04 1.87 2.06 2kdnA17 LYS 68 HB3 0.04 -0.10 0.08 -0.04 1.79 1.77 2kdnA17 LYS 68 HG2 0.05 0.07 -0.25 -0.04 1.46 1.30 2kdnA17 LYS 68 HG3 0.05 0.03 -0.01 -0.04 1.46 1.49 2kdnA17 LYS 68 HD2 0.02 0.06 -0.11 -0.04 1.69 1.61 2kdnA17 LYS 68 HD3 0.03 0.09 -0.03 -0.04 1.68 1.72 2kdnA17 LYS 68 HE2 0.02 -0.15 0.03 -0.04 2.99 2.85 2kdnA17 LYS 68 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 2kdnA17 LEU 69 H -0.01 0.37 0.16 -0.55 8.37 8.35 2kdnA17 LEU 69 HA -0.08 0.11 0.40 -0.75 4.35 4.03 2kdnA17 LEU 69 HB2 -0.04 0.04 0.05 -0.04 1.64 1.64 2kdnA17 LEU 69 HB3 -0.03 0.09 0.06 -0.04 1.64 1.70 2kdnA17 LEU 69 HG -0.02 -0.07 0.17 -0.04 1.64 1.68 2kdnA17 LEU 69 HD13 -0.05 0.02 -0.12 -0.04 0.93 0.75 2kdnA17 LEU 69 HD23 -0.02 0.03 0.04 -0.04 0.89 0.90 2kdnA17 LEU 70 H -0.01 0.12 -0.05 -0.55 8.37 7.89 2kdnA17 LEU 70 HA 0.01 0.15 0.52 -0.75 4.35 4.27 2kdnA17 LEU 70 HB2 0.01 0.07 0.07 -0.04 1.64 1.74 2kdnA17 LEU 70 HB3 -0.02 0.04 0.09 -0.04 1.64 1.72 2kdnA17 LEU 70 HG 0.01 0.08 0.01 -0.04 1.64 1.69 2kdnA17 LEU 70 HD13 0.01 -0.07 0.03 -0.04 0.93 0.86 2kdnA17 LEU 70 HD23 0.03 0.04 -0.22 -0.04 0.89 0.70 2kdnA17 ASP 71 H 0.03 0.04 -0.36 -0.55 8.40 7.56 2kdnA17 ASP 71 HA 0.07 0.11 0.51 -0.75 4.63 4.57 2kdnA17 ASP 71 HB2 0.09 0.04 0.10 -0.04 2.71 2.90 2kdnA17 ASP 71 HB3 0.13 0.06 -0.03 -0.04 2.70 2.83 2kdnA17 ARG 72 H -0.04 0.55 -0.08 -0.55 8.46 8.34 2kdnA17 ARG 72 HA -0.51 0.02 0.37 -0.75 4.34 3.46 2kdnA17 ARG 72 HB2 -0.56 0.03 0.10 -0.04 1.90 1.42 2kdnA17 ARG 72 HB3 -0.26 0.07 0.19 -0.04 1.80 1.76 2kdnA17 ARG 72 HG2 -1.63 -0.04 -0.00 -0.04 1.67 -0.04 2kdnA17 ARG 72 HG3 -0.66 -0.01 -0.02 -0.04 1.67 0.94 2kdnA17 ARG 72 HD2 -0.17 0.02 -0.09 -0.04 3.22 2.94 2kdnA17 ARG 72 HD3 -0.24 0.00 -0.57 -0.04 3.22 2.37 2kdnA17 HIS 73 H 0.02 0.55 -0.29 -0.55 8.41 8.15 2kdnA17 HIS 73 HA -0.06 0.03 0.34 -0.75 4.63 4.19 2kdnA17 HIS 73 HB2 -0.05 0.06 0.12 -0.04 3.26 3.35 2kdnA17 HIS 73 HB3 -0.03 0.03 0.17 -0.04 3.20 3.33 2kdnA17 HIS 73 HD2 -0.00 0.01 -0.16 -0.04 6.97 6.77 2kdnA17 HIS 73 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 2kdnA17 ARG 74 H 0.11 0.55 -0.10 -0.55 8.46 8.46 2kdnA17 ARG 74 HA 0.05 0.03 0.27 -0.75 4.34 3.94 2kdnA17 ARG 74 HB2 0.06 -0.03 0.06 -0.04 1.90 1.95 2kdnA17 ARG 74 HB3 0.09 0.04 0.15 -0.04 1.80 2.03 2kdnA17 ARG 74 HG2 0.07 0.06 0.30 -0.04 1.67 2.05 2kdnA17 ARG 74 HG3 0.06 0.00 -0.08 -0.04 1.67 1.61 2kdnA17 ARG 74 HD2 0.05 -0.01 -0.13 -0.04 3.22 3.08 2kdnA17 ARG 74 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.16 2kdnA17 LEU 75 H 0.07 0.62 -0.12 -0.55 8.37 8.39 2kdnA17 LEU 75 HA 0.06 0.04 0.40 -0.75 4.35 4.10 2kdnA17 LEU 75 HB2 0.23 0.06 0.10 -0.04 1.64 1.99 2kdnA17 LEU 75 HB3 0.14 -0.01 -0.03 -0.04 1.64 1.69 2kdnA17 LEU 75 HG 0.12 0.07 0.09 -0.04 1.64 1.89 2kdnA17 LEU 75 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.98 2kdnA17 LEU 75 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 2kdnA17 VAL 76 H 0.07 0.45 -0.16 -0.55 8.24 8.05 2kdnA17 VAL 76 HA 0.08 -0.02 0.39 -0.75 4.13 3.82 2kdnA17 VAL 76 HB -0.05 0.19 0.18 -0.04 2.12 2.40 2kdnA17 VAL 76 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.79 2kdnA17 VAL 76 HG23 0.16 -0.01 0.04 -0.04 0.95 1.09 2kdnA17 ASN 77 H -0.09 0.60 -0.21 -0.55 8.53 8.28 2kdnA17 ASN 77 HA -0.08 -0.01 0.24 -0.75 4.76 4.17 2kdnA17 ASN 77 HB2 -0.10 0.10 0.13 -0.04 2.88 2.96 2kdnA17 ASN 77 HB3 -0.06 -0.04 -0.04 -0.04 2.79 2.61 2kdnA17 ASN 77 HD21 -0.28 -0.04 -0.03 -0.04 7.03 6.65 2kdnA17 ASN 77 HD22 -0.06 -0.02 -0.04 -0.04 7.74 7.59 2kdnA17 THR 78 H -0.01 0.51 -0.25 -0.55 8.28 7.98 2kdnA17 THR 78 HA -0.01 0.00 0.35 -0.75 4.39 3.99 2kdnA17 THR 78 HB 0.01 0.09 0.19 -0.04 4.32 4.58 2kdnA17 THR 78 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2kdnA17 ILE 79 H 0.00 0.47 -0.07 -0.55 8.25 8.10 2kdnA17 ILE 79 HA -0.02 0.10 0.52 -0.75 4.18 4.03 2kdnA17 ILE 79 HB -0.00 0.04 0.15 -0.04 1.89 2.04 2kdnA17 ILE 79 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 2kdnA17 ILE 79 HG13 -0.01 -0.00 -0.01 -0.04 1.21 1.15 2kdnA17 ILE 79 HG23 -0.04 -0.00 -0.22 -0.04 0.93 0.63 2kdnA17 ILE 79 HD13 0.02 -0.02 0.03 -0.04 0.88 0.86 2kdnA17 LEU 80 H -0.03 0.63 0.07 -0.55 8.37 8.49 2kdnA17 LEU 80 HA -0.12 -0.05 0.32 -0.75 4.35 3.74 2kdnA17 LEU 80 HB2 -0.03 0.34 0.04 -0.04 1.64 1.95 2kdnA17 LEU 80 HB3 -0.09 -0.05 0.02 -0.04 1.64 1.48 2kdnA17 LEU 80 HG -0.24 -0.06 -0.02 -0.04 1.64 1.28 2kdnA17 LEU 80 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 2kdnA17 LEU 80 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 2kdnA17 LYS 81 H -0.04 0.29 -0.80 -0.55 8.42 7.32 2kdnA17 LYS 81 HA -0.03 0.02 0.51 -0.75 4.32 4.07 2kdnA17 LYS 81 HB2 -0.02 0.21 0.16 -0.04 1.87 2.18 2kdnA17 LYS 81 HB3 -0.02 0.12 0.14 -0.04 1.79 1.98 2kdnA17 LYS 81 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.38 2kdnA17 LYS 81 HG3 -0.02 -0.03 -0.28 -0.04 1.46 1.10 2kdnA17 LYS 81 HD2 -0.02 -0.01 0.07 -0.04 1.69 1.69 2kdnA17 LYS 81 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2kdnA17 LYS 81 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2kdnA17 LYS 81 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2kdnA17 GLU 82 H -0.04 0.33 -0.03 -0.55 8.60 8.32 2kdnA17 GLU 82 HA -0.03 0.07 0.48 -0.75 4.29 4.06 2kdnA17 GLU 82 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 2kdnA17 GLU 82 HB3 -0.04 0.10 0.13 -0.04 1.99 2.13 2kdnA17 GLU 82 HG2 -0.04 -0.02 -0.15 -0.04 2.34 2.09 2kdnA17 GLU 82 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2kdnA17 GLU 83 H -0.07 0.37 -0.18 -0.55 8.60 8.17 2kdnA17 GLU 83 HA -0.10 0.02 0.29 -0.75 4.29 3.75 2kdnA17 GLU 83 HB2 -0.13 0.05 -0.02 -0.04 2.09 1.95 2kdnA17 GLU 83 HB3 -0.18 -0.00 0.12 -0.04 1.99 1.89 2kdnA17 GLU 83 HG2 -0.39 0.01 -0.22 -0.04 2.34 1.71 2kdnA17 GLU 83 HG3 -0.22 -0.04 0.01 -0.04 2.34 2.06 2kdnA17 LEU 84 H -0.08 0.62 -0.37 -0.55 8.37 7.99 2kdnA17 LEU 84 HA -0.05 -0.09 0.30 -0.75 4.35 3.75 2kdnA17 LEU 84 HB2 -0.03 0.26 0.12 -0.04 1.64 1.95 2kdnA17 LEU 84 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 2kdnA17 LEU 84 HG -0.04 0.48 0.13 -0.04 1.64 2.16 2kdnA17 LEU 84 HD13 0.01 -0.03 0.00 -0.04 0.93 0.88 2kdnA17 LEU 84 HD23 0.06 -0.05 -0.02 -0.04 0.89 0.84 2kdnA17 GLN 85 H -0.04 0.42 -0.54 -0.55 8.47 7.77 2kdnA17 GLN 85 HA -0.02 0.04 0.31 -0.75 4.36 3.93 2kdnA17 GLN 85 HB2 -0.02 0.07 0.06 -0.04 2.15 2.22 2kdnA17 GLN 85 HB3 -0.02 -0.08 0.12 -0.04 2.02 2.00 2kdnA17 GLN 85 HG2 -0.03 0.16 0.22 -0.04 2.40 2.71 2kdnA17 GLN 85 HG3 -0.02 -0.10 0.08 -0.04 2.39 2.31 2kdnA17 GLN 85 HE21 -0.03 0.28 0.11 -0.04 6.97 7.29 2kdnA17 GLN 85 HE22 -0.02 -0.08 -0.02 -0.04 7.69 7.54 2kdnA17 ASN 86 H -0.03 0.42 -0.56 -0.55 8.53 7.82 2kdnA17 ASN 86 HA 0.01 0.12 0.75 -0.75 4.76 4.89 2kdnA17 ASN 86 HB2 -0.05 0.08 0.02 -0.04 2.88 2.88 2kdnA17 ASN 86 HB3 -0.02 -0.12 0.13 -0.04 2.79 2.73 2kdnA17 ASN 86 HD21 -0.06 0.25 0.06 -0.04 7.03 7.24 2kdnA17 ASN 86 HD22 -0.04 -0.04 -0.07 -0.04 7.74 7.54 2kdnA17 ILE 87 H 0.02 0.70 -0.19 -0.55 8.25 8.24 2kdnA17 ILE 87 HA 0.18 0.09 0.86 -0.75 4.18 4.55 2kdnA17 ILE 87 HB 0.13 0.05 -0.09 -0.04 1.89 1.94 2kdnA17 ILE 87 HG12 0.01 0.00 -0.34 -0.04 1.49 1.12 2kdnA17 ILE 87 HG13 -0.04 0.16 -0.16 -0.04 1.21 1.14 2kdnA17 ILE 87 HG23 0.41 -0.07 -0.05 -0.04 0.93 1.17 2kdnA17 ILE 87 HD13 -0.16 -0.03 -0.15 -0.04 0.88 0.49 2kdnA17 HIS 88 H 0.25 0.07 0.14 -0.55 8.41 8.33 2kdnA17 HIS 88 HA 0.05 0.22 0.96 -0.75 4.63 5.11 2kdnA17 HIS 88 HB2 0.05 -0.07 0.13 -0.04 3.26 3.33 2kdnA17 HIS 88 HB3 0.04 0.17 0.22 -0.04 3.20 3.59 2kdnA17 HIS 88 HD2 0.02 -0.07 -0.20 -0.04 6.97 6.67 2kdnA17 HIS 88 HE1 0.01 -0.06 -0.00 -0.04 7.75 7.66 2kdnA17 ALA 89 H 0.23 0.11 0.14 -0.55 8.40 8.33 2kdnA17 ALA 89 HA 0.13 0.18 0.71 -0.75 4.34 4.61 2kdnA17 ALA 89 HB3 0.13 0.02 -0.00 -0.04 1.41 1.52 2kdnA17 PHE 90 H 0.23 0.21 0.05 -0.55 8.34 8.28 2kdnA17 PHE 90 HA 0.11 0.20 0.95 -0.75 4.62 5.13 2kdnA17 PHE 90 HB2 0.08 -0.04 0.02 -0.04 3.15 3.17 2kdnA17 PHE 90 HB3 0.04 0.02 0.05 -0.04 3.06 3.13 2kdnA17 PHE 90 HD2 0.08 -0.05 -0.11 -0.04 7.28 7.15 2kdnA17 PHE 90 HE2 0.03 -0.07 -0.15 -0.04 7.38 7.15 2kdnA17 PHE 90 HZ 0.02 -0.06 -0.08 -0.04 7.32 7.16 2kdnA17 SER 91 H -0.67 0.70 0.47 -0.55 8.46 8.41 2kdnA17 SER 91 HA -0.15 0.16 0.67 -0.75 4.49 4.41 2kdnA17 SER 91 HB2 -0.16 -0.04 -0.01 -0.04 3.95 3.71 2kdnA17 SER 91 HB3 -0.10 -0.01 0.10 -0.04 3.93 3.88 2kdnA17 MET 92 H -0.11 0.27 0.19 -0.55 8.47 8.27 2kdnA17 MET 92 HA -0.16 0.09 0.87 -0.75 4.52 4.56 2kdnA17 MET 92 HB2 0.06 0.11 0.11 -0.04 2.15 2.39 2kdnA17 MET 92 HB3 -0.00 0.00 -0.20 -0.04 2.03 1.80 2kdnA17 MET 92 HG2 0.04 -0.03 -0.25 -0.04 2.63 2.34 2kdnA17 MET 92 HG3 0.11 0.01 -0.10 -0.04 2.56 2.54 2kdnA17 MET 92 HE3 0.20 0.02 -0.19 -0.04 2.10 2.10 2kdnA17 LYS 93 H 0.01 0.65 0.23 -0.55 8.42 8.76 2kdnA17 LYS 93 HA 0.03 0.16 0.95 -0.75 4.32 4.71 2kdnA17 LYS 93 HB2 0.05 -0.09 0.11 -0.04 1.87 1.90 2kdnA17 LYS 93 HB3 0.06 0.06 -0.03 -0.04 1.79 1.85 2kdnA17 LYS 93 HG2 -0.01 -0.08 -0.34 -0.04 1.46 0.99 2kdnA17 LYS 93 HG3 0.02 0.02 -0.12 -0.04 1.46 1.34 2kdnA17 LYS 93 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2kdnA17 LYS 93 HD3 0.00 0.12 -0.14 -0.04 1.68 1.62 2kdnA17 LYS 93 HE2 -0.03 -0.05 -0.21 -0.04 2.99 2.66 2kdnA17 LYS 93 HE3 -0.00 0.01 -0.12 -0.04 2.99 2.84 2kdnA17 CYS 94 H 0.06 0.17 0.13 -0.55 8.50 8.31 2kdnA17 CYS 94 HA 0.15 0.20 0.72 -0.75 4.58 4.91 2kdnA17 CYS 94 HB2 0.06 -0.00 0.07 -0.04 2.97 3.06 2kdnA17 CYS 94 HB3 0.04 -0.01 0.16 -0.04 2.97 3.12 2kdnA17 HIS 95 H 0.18 0.72 0.47 -0.55 8.41 9.23 2kdnA17 HIS 95 HA 0.05 0.10 0.68 -0.75 4.63 4.71 2kdnA17 HIS 95 HB2 0.03 0.04 -0.37 -0.04 3.26 2.93 2kdnA17 HIS 95 HB3 0.01 -0.03 -0.13 -0.04 3.20 3.00 2kdnA17 HIS 95 HD2 0.09 0.20 0.03 -0.04 6.97 7.25 2kdnA17 HIS 95 HE1 0.05 0.02 -0.04 -0.04 7.75 7.74 2kdnA17 THR 96 H -0.08 0.16 0.14 -0.55 8.28 7.94 2kdnA17 THR 96 HA 0.08 0.22 0.84 -0.75 4.39 4.78 2kdnA17 THR 96 HB 0.04 -0.13 0.01 -0.04 4.32 4.20 2kdnA17 THR 96 HG23 0.04 0.04 -0.08 -0.04 1.22 1.17 2kdnA17 PRO 97 HA 0.12 0.15 0.29 -0.51 4.44 4.49 2kdnA17 PRO 97 HB2 0.03 0.06 0.05 -0.04 2.28 2.38 2kdnA17 PRO 97 HB3 0.04 0.14 0.06 -0.04 2.02 2.21 2kdnA17 PRO 97 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 2kdnA17 PRO 97 HG3 0.02 0.10 -0.01 -0.04 2.03 2.10 2kdnA17 PRO 97 HD2 0.03 0.11 0.12 -0.04 3.68 3.90 2kdnA17 PRO 97 HD3 0.04 0.12 -0.05 -0.04 3.65 3.73 2kdnA17 LEU 98 H 0.05 0.14 -0.08 -0.55 8.37 7.94 2kdnA17 LEU 98 HA 0.02 0.14 0.33 -0.75 4.35 4.09 2kdnA17 LEU 98 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 2kdnA17 LEU 98 HB3 0.01 0.08 -0.00 -0.04 1.64 1.69 2kdnA17 LEU 98 HG 0.01 0.07 0.03 -0.04 1.64 1.70 2kdnA17 LEU 98 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 2kdnA17 LEU 98 HD23 0.01 -0.02 0.05 -0.04 0.89 0.88 2kdnA17 GLU 99 H 0.09 0.03 -0.42 -0.55 8.60 7.75 2kdnA17 GLU 99 HA 0.05 0.13 0.49 -0.75 4.29 4.21 2kdnA17 GLU 99 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 2kdnA17 GLU 99 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 2kdnA17 GLU 99 HG2 -0.11 0.03 0.02 -0.04 2.34 2.24 2kdnA17 GLU 99 HG3 0.19 0.02 -0.10 -0.04 2.34 2.41 2kdnA17 TYR 100 H 0.30 0.47 -0.10 -0.55 8.29 8.41 2kdnA17 TYR 100 HA -0.06 0.03 0.46 -0.75 4.56 4.23 2kdnA17 TYR 100 HB2 -0.15 -0.01 0.01 -0.04 3.06 2.87 2kdnA17 TYR 100 HB3 -0.06 0.09 0.08 -0.04 2.98 3.04 2kdnA17 TYR 100 HD2 -0.30 0.00 -0.07 -0.04 7.15 6.74 2kdnA17 TYR 100 HE2 -0.37 0.03 -0.07 -0.04 6.85 6.40 2kdnA17 ASP 101 H 0.04 0.43 -0.34 -0.55 8.40 7.98 2kdnA17 ASP 101 HA -0.21 0.04 0.29 -0.75 4.63 4.00 2kdnA17 ASP 101 HB2 -0.02 0.00 0.06 -0.04 2.71 2.71 2kdnA17 ASP 101 HB3 -0.02 0.24 0.14 -0.04 2.70 3.01 2kdnA17 LYS 102 H -0.04 0.30 -0.30 -0.55 8.42 7.83 2kdnA17 LYS 102 HA -0.06 0.07 0.44 -0.75 4.32 4.01 2kdnA17 LYS 102 HB2 -0.01 0.15 0.18 -0.04 1.87 2.15 2kdnA17 LYS 102 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 2kdnA17 LYS 102 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 2kdnA17 LYS 102 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.44 2kdnA17 LYS 102 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 2kdnA17 LYS 102 HD3 -0.01 0.08 0.11 -0.04 1.68 1.82 2kdnA17 LYS 102 HE2 0.01 -0.07 -0.11 -0.04 2.99 2.78 2kdnA17 LYS 102 HE3 0.02 0.11 0.23 -0.04 2.99 3.30 2kdnA17 LEU 103 H -0.09 0.33 -0.17 -0.55 8.37 7.89 2kdnA17 LEU 103 HA -0.07 -0.02 0.36 -0.75 4.35 3.86 2kdnA17 LEU 103 HB2 -0.21 0.14 0.17 -0.04 1.64 1.71 2kdnA17 LEU 103 HB3 -0.07 -0.06 0.06 -0.04 1.64 1.53 2kdnA17 LEU 103 HG 0.06 0.23 0.13 -0.04 1.64 2.02 2kdnA17 LEU 103 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 2kdnA17 LEU 103 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 2kdnA17 LYS 104 H -0.45 0.65 -0.12 -0.55 8.42 7.94 2kdnA17 LYS 104 HA -0.24 0.04 0.40 -0.75 4.32 3.77 2kdnA17 LYS 104 HB2 -0.32 -0.00 0.05 -0.04 1.87 1.56 2kdnA17 LYS 104 HB3 -0.89 -0.05 0.02 -0.04 1.79 0.82 2kdnA17 LYS 104 HG2 -0.88 0.12 -0.14 -0.04 1.46 0.52 2kdnA17 LYS 104 HG3 -0.33 0.22 -0.13 -0.04 1.46 1.18 2kdnA17 LYS 104 HD2 -0.29 -0.03 -0.08 -0.04 1.69 1.24 2kdnA17 LYS 104 HD3 -0.24 -0.07 -0.11 -0.04 1.68 1.22 2kdnA17 LYS 104 HE2 -0.09 -0.04 -0.07 -0.04 2.99 2.75 2kdnA17 LYS 104 HE3 -0.14 0.05 -0.14 -0.04 2.99 2.72 2kdnA17 SER 105 H -0.17 0.24 -0.65 -0.55 8.46 7.34 2kdnA17 SER 105 HA -0.09 0.03 0.49 -0.75 4.49 4.17 2kdnA17 SER 105 HB2 -0.08 0.13 0.16 -0.04 3.95 4.12 2kdnA17 SER 105 HB3 -0.07 0.11 0.18 -0.04 3.93 4.11 2kdnA17 LYS 106 H -0.08 0.15 -0.13 -0.55 8.42 7.80 2kdnA17 LYS 106 HA -0.04 0.22 0.91 -0.75 4.32 4.65 2kdnA17 LYS 106 HB2 -0.03 0.01 -0.07 -0.04 1.87 1.73 2kdnA17 LYS 106 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.70 2kdnA17 LYS 106 HG2 -0.05 -0.14 0.15 -0.04 1.46 1.39 2kdnA17 LYS 106 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 2kdnA17 LYS 106 HD2 -0.06 0.01 0.10 -0.04 1.69 1.70 2kdnA17 LYS 106 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 2kdnA17 LYS 106 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 2kdnA17 LYS 106 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 2kdnA17 GLY 107 H -0.07 0.28 0.20 -0.55 8.43 8.30 2kdnA17 GLY 107 HA2 -0.07 0.01 0.32 -0.51 4.01 3.75 2kdnA17 GLY 107 HA3 -0.05 0.18 0.78 -0.51 4.01 4.42 2kdnA17 SER 108 H -0.05 0.16 0.13 -0.55 8.46 8.15 2kdnA17 SER 108 HA -0.02 0.27 0.68 -0.75 4.49 4.66 2kdnA17 SER 108 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 2kdnA17 SER 108 HB3 -0.01 0.02 0.05 -0.04 3.93 3.94