============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 6 1.000 -4.917 0.395 -1.986 -99.200 -91.000 TYR 9 0.840 -7.484 3.512 -8.714 -99.200 -91.000 TYR 14 0.840 -1.877 -2.445 -10.041 -99.200 -91.000 HIS 20 0.900 -7.448 -15.483 0.842 -99.200 -91.000 TRP 22 1.040 1.569 -15.081 3.442 -99.200 -91.000 TRP6 22 1.020 2.725 -13.173 4.317 -99.200 -91.000 PHE 25 1.000 0.149 -13.518 10.031 -99.200 -91.000 TYR 28 0.840 -1.142 -9.586 7.322 -99.200 -91.000 PHE 31 1.000 -5.123 -6.010 -3.388 -99.200 -91.000 HIS 33 0.900 -0.290 -6.206 -14.011 -99.200 -91.000 TRP 39 1.040 2.229 -5.037 -8.976 -99.200 -91.000 TRP6 39 1.020 0.718 -3.854 -7.537 -99.200 -91.000 TYR 40 0.840 4.804 -8.568 -2.204 -99.200 -91.000 TYR 81 0.840 3.798 6.690 10.763 -99.200 -91.000 TYR 84 0.840 5.203 -4.803 11.965 -99.200 -91.000 HIS 85 0.900 7.444 -5.862 4.988 -99.200 -91.000 HIS 90 0.900 14.824 -2.989 -2.662 -99.200 -91.000 TRP 91 1.040 8.829 -3.842 -1.805 -99.200 -91.000 TRP6 91 1.020 9.118 -6.081 -1.009 -99.200 -91.000 HIS 106 0.900 -6.758 7.792 -6.876 -99.200 -91.000 PHE 113 1.000 1.573 0.569 -15.486 -99.200 -91.000 HIS 120 0.900 10.589 -8.427 -21.214 -99.200 -91.000 HIS 121 0.900 3.894 -4.752 -24.326 -99.200 -91.000 HIS 122 0.900 2.659 -14.898 -23.582 -99.200 -91.000 HIS 123 0.900 1.664 -8.177 -28.016 -99.200 -91.000 HIS 124 0.900 -3.511 -16.425 -24.528 -99.200 -91.000 HIS 125 0.900 -6.612 -12.226 -25.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfpA13 MET 1 HA -0.02 -0.16 0.19 -0.75 4.52 3.78 2kfpA13 MET 1 HB2 -0.09 -0.07 -0.04 -0.04 2.15 1.90 2kfpA13 MET 1 HB3 -0.04 0.07 -0.08 -0.04 2.03 1.94 2kfpA13 MET 1 HG2 0.09 0.02 -0.11 -0.04 2.63 2.59 2kfpA13 MET 1 HG3 0.07 0.09 -0.16 -0.04 2.56 2.52 2kfpA13 MET 1 HE3 -0.22 0.02 -0.06 -0.04 2.10 1.79 2kfpA13 ASN 2 H 0.02 0.01 0.09 -0.55 8.53 8.11 2kfpA13 ASN 2 HA 0.00 0.30 0.77 -0.75 4.76 5.08 2kfpA13 ASN 2 HB2 0.03 -0.10 0.12 -0.04 2.88 2.89 2kfpA13 ASN 2 HB3 0.02 -0.12 0.12 -0.04 2.79 2.78 2kfpA13 ASN 2 HD21 0.01 -0.05 0.02 -0.04 7.03 6.96 2kfpA13 ASN 2 HD22 0.00 0.08 -0.01 -0.04 7.74 7.77 2kfpA13 ARG 3 H 0.01 0.22 0.15 -0.55 8.46 8.29 2kfpA13 ARG 3 HA 0.05 0.13 0.37 -0.75 4.34 4.14 2kfpA13 ARG 3 HB2 -0.01 0.05 0.11 -0.04 1.90 2.02 2kfpA13 ARG 3 HB3 0.02 -0.03 0.11 -0.04 1.80 1.85 2kfpA13 ARG 3 HG2 0.06 -0.00 -0.20 -0.04 1.67 1.49 2kfpA13 ARG 3 HG3 0.02 0.02 0.00 -0.04 1.67 1.68 2kfpA13 ARG 3 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2kfpA13 ARG 3 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2kfpA13 GLN 4 H 0.04 0.09 -0.09 -0.55 8.47 7.96 2kfpA13 GLN 4 HA 0.06 0.14 0.42 -0.75 4.36 4.22 2kfpA13 GLN 4 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 2kfpA13 GLN 4 HB3 0.03 -0.04 0.04 -0.04 2.02 2.02 2kfpA13 GLN 4 HG2 0.03 0.04 -0.03 -0.04 2.40 2.39 2kfpA13 GLN 4 HG3 0.03 -0.00 -0.17 -0.04 2.39 2.21 2kfpA13 GLN 4 HE21 0.04 -0.03 0.02 -0.04 6.97 6.95 2kfpA13 GLN 4 HE22 0.04 0.06 0.00 -0.04 7.69 7.75 2kfpA13 GLN 5 H 0.06 0.01 -0.30 -0.55 8.47 7.68 2kfpA13 GLN 5 HA 0.05 0.08 0.39 -0.75 4.36 4.13 2kfpA13 GLN 5 HB2 0.06 -0.04 0.13 -0.04 2.15 2.26 2kfpA13 GLN 5 HB3 0.05 0.06 0.01 -0.04 2.02 2.11 2kfpA13 GLN 5 HG2 0.03 -0.09 0.04 -0.04 2.40 2.34 2kfpA13 GLN 5 HG3 0.03 0.04 0.05 -0.04 2.39 2.46 2kfpA13 GLN 5 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.85 2kfpA13 GLN 5 HE22 0.03 0.05 -0.04 -0.04 7.69 7.69 2kfpA13 PHE 6 H 0.18 0.57 -0.24 -0.55 8.34 8.29 2kfpA13 PHE 6 HA 0.02 0.03 0.35 -0.75 4.62 4.27 2kfpA13 PHE 6 HB2 -0.04 0.05 -0.01 -0.04 3.15 3.10 2kfpA13 PHE 6 HB3 -0.03 0.06 0.09 -0.04 3.06 3.14 2kfpA13 PHE 6 HD2 -0.09 0.01 -0.17 -0.04 7.28 6.99 2kfpA13 PHE 6 HE2 -0.11 0.01 -0.12 -0.04 7.38 7.11 2kfpA13 PHE 6 HZ -0.01 0.04 -0.09 -0.04 7.32 7.23 2kfpA13 ILE 7 H 0.15 0.51 -0.18 -0.55 8.25 8.19 2kfpA13 ILE 7 HA -0.27 0.04 0.40 -0.75 4.18 3.59 2kfpA13 ILE 7 HB 0.09 0.05 0.16 -0.04 1.89 2.14 2kfpA13 ILE 7 HG12 0.32 -0.02 0.01 -0.04 1.49 1.76 2kfpA13 ILE 7 HG13 0.23 0.10 0.09 -0.04 1.21 1.59 2kfpA13 ILE 7 HG23 0.18 -0.00 -0.07 -0.04 0.93 1.00 2kfpA13 ILE 7 HD13 0.13 -0.02 -0.06 -0.04 0.88 0.89 2kfpA13 ASP 8 H 0.02 0.55 -0.17 -0.55 8.40 8.25 2kfpA13 ASP 8 HA -0.00 0.02 0.40 -0.75 4.63 4.30 2kfpA13 ASP 8 HB2 0.04 0.06 0.17 -0.04 2.71 2.93 2kfpA13 ASP 8 HB3 0.02 -0.04 0.00 -0.04 2.70 2.64 2kfpA13 TYR 9 H 0.03 0.60 -0.21 -0.55 8.29 8.16 2kfpA13 TYR 9 HA -0.10 0.00 0.44 -0.75 4.56 4.15 2kfpA13 TYR 9 HB2 -0.03 0.01 0.09 -0.04 3.06 3.09 2kfpA13 TYR 9 HB3 -0.21 0.09 0.09 -0.04 2.98 2.92 2kfpA13 TYR 9 HD2 -0.11 0.02 -0.11 -0.04 7.15 6.91 2kfpA13 TYR 9 HE2 -0.12 0.00 -0.04 -0.04 6.85 6.64 2kfpA13 ALA 10 H -0.30 0.53 -0.26 -0.55 8.40 7.83 2kfpA13 ALA 10 HA -0.15 -0.01 0.37 -0.75 4.34 3.80 2kfpA13 ALA 10 HB3 -0.69 0.04 0.07 -0.04 1.41 0.79 2kfpA13 GLN 11 H -0.12 0.51 -0.11 -0.55 8.47 8.20 2kfpA13 GLN 11 HA 0.04 -0.03 0.36 -0.75 4.36 3.99 2kfpA13 GLN 11 HB2 0.01 -0.08 -0.14 -0.04 2.15 1.90 2kfpA13 GLN 11 HB3 0.07 0.11 0.04 -0.04 2.02 2.20 2kfpA13 GLN 11 HG2 -0.04 0.19 0.22 -0.04 2.40 2.73 2kfpA13 GLN 11 HG3 -0.06 0.03 0.03 -0.04 2.39 2.35 2kfpA13 GLN 11 HE21 0.04 0.02 -0.08 -0.04 6.97 6.91 2kfpA13 GLN 11 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 2kfpA13 LYS 12 H -0.17 0.41 -0.32 -0.55 8.42 7.78 2kfpA13 LYS 12 HA -0.14 0.00 0.39 -0.75 4.32 3.82 2kfpA13 LYS 12 HB2 -0.36 0.11 0.19 -0.04 1.87 1.76 2kfpA13 LYS 12 HB3 -0.25 -0.05 0.01 -0.04 1.79 1.45 2kfpA13 LYS 12 HG2 -0.09 -0.06 0.03 -0.04 1.46 1.30 2kfpA13 LYS 12 HG3 -0.09 0.18 0.10 -0.04 1.46 1.60 2kfpA13 LYS 12 HD2 -0.04 -0.01 -0.11 -0.04 1.69 1.48 2kfpA13 LYS 12 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.51 2kfpA13 LYS 12 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2kfpA13 LYS 12 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2kfpA13 LYS 13 H -0.46 0.49 -0.22 -0.55 8.42 7.68 2kfpA13 LYS 13 HA -0.46 0.08 0.65 -0.75 4.32 3.83 2kfpA13 LYS 13 HB2 -0.84 -0.03 0.06 -0.04 1.87 1.03 2kfpA13 LYS 13 HB3 -0.72 0.06 0.08 -0.04 1.79 1.16 2kfpA13 LYS 13 HG2 -1.09 -0.00 -0.13 -0.04 1.46 0.20 2kfpA13 LYS 13 HG3 -0.60 -0.03 0.06 -0.04 1.46 0.84 2kfpA13 LYS 13 HD2 -0.45 0.01 -0.07 -0.04 1.69 1.13 2kfpA13 LYS 13 HD3 -0.55 -0.02 -0.07 -0.04 1.68 1.01 2kfpA13 LYS 13 HE2 -0.29 -0.01 -0.02 -0.04 2.99 2.62 2kfpA13 LYS 13 HE3 -0.29 0.01 -0.03 -0.04 2.99 2.64 2kfpA13 TYR 14 H -0.19 0.75 0.04 -0.55 8.29 8.34 2kfpA13 TYR 14 HA -0.37 0.11 0.75 -0.75 4.56 4.29 2kfpA13 TYR 14 HB2 -0.07 0.15 0.01 -0.04 3.06 3.10 2kfpA13 TYR 14 HB3 -0.15 -0.07 0.02 -0.04 2.98 2.75 2kfpA13 TYR 14 HD2 -0.53 0.02 -0.00 -0.04 7.15 6.60 2kfpA13 TYR 14 HE2 -0.61 -0.02 -0.08 -0.04 6.85 6.10 2kfpA13 ASP 15 H -0.11 0.33 -0.35 -0.55 8.40 7.72 2kfpA13 ASP 15 HA -0.02 0.11 0.33 -0.75 4.63 4.29 2kfpA13 ASP 15 HB2 0.01 -0.08 0.20 -0.04 2.71 2.80 2kfpA13 ASP 15 HB3 -0.03 0.02 0.01 -0.04 2.70 2.66 2kfpA13 THR 16 H 0.08 0.01 -0.70 -0.55 8.28 7.13 2kfpA13 THR 16 HA 0.07 0.09 0.93 -0.75 4.39 4.72 2kfpA13 THR 16 HB 0.23 -0.13 -0.03 -0.04 4.32 4.35 2kfpA13 THR 16 HG23 0.09 0.01 -0.02 -0.04 1.22 1.26 2kfpA13 LYS 17 H 0.06 0.12 0.11 -0.55 8.42 8.15 2kfpA13 LYS 17 HA 0.13 0.10 0.61 -0.75 4.32 4.41 2kfpA13 LYS 17 HB2 0.04 0.08 0.03 -0.04 1.87 1.98 2kfpA13 LYS 17 HB3 0.05 -0.04 0.04 -0.04 1.79 1.80 2kfpA13 LYS 17 HG2 0.03 -0.02 0.10 -0.04 1.46 1.53 2kfpA13 LYS 17 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 2kfpA13 LYS 17 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 2kfpA13 LYS 17 HD3 0.02 -0.03 0.01 -0.04 1.68 1.65 2kfpA13 LYS 17 HE2 0.03 0.12 -0.04 -0.04 2.99 3.05 2kfpA13 LYS 17 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.92 2kfpA13 PRO 18 HA -0.80 0.01 0.32 -0.51 4.44 3.46 2kfpA13 PRO 18 HB2 -0.06 0.02 0.03 -0.04 2.28 2.23 2kfpA13 PRO 18 HB3 -0.11 0.02 0.06 -0.04 2.02 1.94 2kfpA13 PRO 18 HG2 0.09 0.01 0.06 -0.04 2.03 2.14 2kfpA13 PRO 18 HG3 0.33 0.01 0.07 -0.04 2.03 2.40 2kfpA13 PRO 18 HD2 0.08 0.07 0.18 -0.04 3.68 3.96 2kfpA13 PRO 18 HD3 0.24 0.16 0.20 -0.04 3.65 4.21 2kfpA13 ASP 19 H -0.53 0.19 0.35 -0.55 8.40 7.86 2kfpA13 ASP 19 HA 0.00 0.15 0.92 -0.75 4.63 4.95 2kfpA13 ASP 19 HB2 -0.26 0.14 0.24 -0.04 2.71 2.79 2kfpA13 ASP 19 HB3 -0.14 -0.08 0.04 -0.04 2.70 2.48 2kfpA13 HIS 20 H -0.05 0.17 0.03 -0.55 8.41 8.00 2kfpA13 HIS 20 HA -0.16 0.11 0.73 -0.75 4.63 4.56 2kfpA13 HIS 20 HB2 0.02 0.04 0.12 -0.04 3.26 3.41 2kfpA13 HIS 20 HB3 -0.05 0.23 -0.06 -0.04 3.20 3.28 2kfpA13 HIS 20 HD2 0.03 -0.01 0.05 -0.04 6.97 7.00 2kfpA13 HIS 20 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.70 2kfpA13 PRO 21 HA -0.07 0.14 0.50 -0.51 4.44 4.50 2kfpA13 PRO 21 HB2 0.16 0.01 0.01 -0.04 2.28 2.42 2kfpA13 PRO 21 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 2kfpA13 PRO 21 HG2 -0.04 0.02 -0.07 -0.04 2.03 1.90 2kfpA13 PRO 21 HG3 -0.09 0.06 -0.03 -0.04 2.03 1.94 2kfpA13 PRO 21 HD2 -0.39 0.11 0.07 -0.04 3.68 3.43 2kfpA13 PRO 21 HD3 -0.20 0.12 -0.15 -0.04 3.65 3.38 2kfpA13 TRP 22 H 0.17 0.15 -0.31 -0.55 7.97 7.43 2kfpA13 TRP 22 HA 0.03 0.06 0.61 -0.75 4.62 4.57 2kfpA13 TRP 22 HB2 0.09 0.16 0.10 -0.04 3.23 3.53 2kfpA13 TRP 22 HB3 0.16 -0.09 -0.03 -0.04 3.23 3.23 2kfpA13 TRP 22 HD1 -0.00 -0.03 -0.53 -0.04 7.22 6.61 2kfpA13 TRP 22 HE1 -0.01 0.02 -0.09 -0.04 10.20 10.07 2kfpA13 TRP 22 HE3 -0.48 -0.00 -0.05 -0.04 7.59 7.01 2kfpA13 TRP 22 HZ2 -0.03 0.01 -0.07 -0.04 7.44 7.31 2kfpA13 TRP 22 HZ3 -0.25 0.01 -0.07 -0.04 7.13 6.77 2kfpA13 TRP 22 HH2 -0.08 -0.00 -0.08 -0.04 7.19 6.98 2kfpA13 GLU 23 H 0.13 0.25 0.15 -0.55 8.60 8.59 2kfpA13 GLU 23 HA 0.10 0.16 0.35 -0.75 4.29 4.14 2kfpA13 GLU 23 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 2kfpA13 GLU 23 HB3 0.04 0.07 0.09 -0.04 1.99 2.15 2kfpA13 GLU 23 HG2 0.02 -0.09 0.14 -0.04 2.34 2.36 2kfpA13 GLU 23 HG3 -0.02 0.04 -0.16 -0.04 2.34 2.16 2kfpA13 LYS 24 H 0.05 0.05 -0.16 -0.55 8.42 7.80 2kfpA13 LYS 24 HA -0.20 0.12 0.46 -0.75 4.32 3.95 2kfpA13 LYS 24 HB2 -0.05 -0.02 -0.01 -0.04 1.87 1.74 2kfpA13 LYS 24 HB3 -0.45 0.03 0.10 -0.04 1.79 1.42 2kfpA13 LYS 24 HG2 -0.11 0.04 -0.01 -0.04 1.46 1.34 2kfpA13 LYS 24 HG3 -0.06 -0.07 0.03 -0.04 1.46 1.31 2kfpA13 LYS 24 HD2 -0.10 0.02 0.01 -0.04 1.69 1.58 2kfpA13 LYS 24 HD3 -0.07 0.01 0.00 -0.04 1.68 1.58 2kfpA13 LYS 24 HE2 -0.09 -0.03 0.00 -0.04 2.99 2.84 2kfpA13 LYS 24 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2kfpA13 PHE 25 H 0.19 0.18 -1.03 -0.55 8.34 7.12 2kfpA13 PHE 25 HA -0.04 0.15 0.73 -0.75 4.62 4.70 2kfpA13 PHE 25 HB2 0.08 -0.04 0.05 -0.04 3.15 3.20 2kfpA13 PHE 25 HB3 -0.75 -0.05 0.10 -0.04 3.06 2.32 2kfpA13 PHE 25 HD2 -0.28 -0.08 -0.14 -0.04 7.28 6.75 2kfpA13 PHE 25 HE2 -0.12 -0.02 -0.05 -0.04 7.38 7.15 2kfpA13 PHE 25 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.16 2kfpA13 PRO 26 HA 0.20 0.18 0.45 -0.51 4.44 4.77 2kfpA13 PRO 26 HB2 0.05 -0.00 0.01 -0.04 2.28 2.30 2kfpA13 PRO 26 HB3 0.10 0.05 0.11 -0.04 2.02 2.24 2kfpA13 PRO 26 HG2 0.03 -0.02 0.01 -0.04 2.03 2.01 2kfpA13 PRO 26 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 2kfpA13 PRO 26 HD2 -0.02 0.08 0.01 -0.04 3.68 3.70 2kfpA13 PRO 26 HD3 -0.01 0.37 -0.21 -0.04 3.65 3.76 2kfpA13 ASP 27 H 0.20 0.07 -0.34 -0.55 8.40 7.78 2kfpA13 ASP 27 HA 0.08 0.13 0.54 -0.75 4.63 4.62 2kfpA13 ASP 27 HB2 0.28 -0.01 0.03 -0.04 2.71 2.96 2kfpA13 ASP 27 HB3 0.13 -0.05 0.12 -0.04 2.70 2.86 2kfpA13 TYR 28 H 0.39 0.24 -0.50 -0.55 8.29 7.88 2kfpA13 TYR 28 HA -0.02 0.09 0.72 -0.75 4.56 4.60 2kfpA13 TYR 28 HB2 0.12 0.26 0.15 -0.04 3.06 3.54 2kfpA13 TYR 28 HB3 -0.22 -0.03 -0.04 -0.04 2.98 2.66 2kfpA13 TYR 28 HD2 -0.02 -0.09 -0.19 -0.04 7.15 6.81 2kfpA13 TYR 28 HE2 0.11 0.01 -0.07 -0.04 6.85 6.86 2kfpA13 ALA 29 H -0.16 0.35 0.31 -0.55 8.40 8.36 2kfpA13 ALA 29 HA -0.20 0.34 0.94 -0.75 4.34 4.67 2kfpA13 ALA 29 HB3 -0.12 -0.02 0.06 -0.04 1.41 1.29 2kfpA13 VAL 30 H -0.45 0.62 0.42 -0.55 8.24 8.29 2kfpA13 VAL 30 HA -0.49 0.15 1.13 -0.75 4.13 4.17 2kfpA13 VAL 30 HB -0.34 -0.04 0.08 -0.04 2.12 1.77 2kfpA13 VAL 30 HG13 -0.41 0.00 -0.07 -0.04 0.97 0.46 2kfpA13 VAL 30 HG23 -0.49 0.05 -0.16 -0.04 0.95 0.32 2kfpA13 PHE 31 H -0.40 0.74 0.30 -0.55 8.34 8.44 2kfpA13 PHE 31 HA -0.13 0.18 0.84 -0.75 4.62 4.76 2kfpA13 PHE 31 HB2 -0.27 -0.03 0.03 -0.04 3.15 2.84 2kfpA13 PHE 31 HB3 0.05 0.03 -0.10 -0.04 3.06 3.01 2kfpA13 PHE 31 HD2 -0.03 0.05 -0.23 -0.04 7.28 7.03 2kfpA13 PHE 31 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 2kfpA13 PHE 31 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 2kfpA13 ARG 32 H -0.02 0.27 0.10 -0.55 8.46 8.25 2kfpA13 ARG 32 HA -0.56 0.15 0.79 -0.75 4.34 3.96 2kfpA13 ARG 32 HB2 -0.01 0.06 -0.07 -0.04 1.90 1.84 2kfpA13 ARG 32 HB3 -0.12 0.06 0.11 -0.04 1.80 1.81 2kfpA13 ARG 32 HG2 -0.10 0.01 -0.12 -0.04 1.67 1.42 2kfpA13 ARG 32 HG3 -0.46 0.06 -0.58 -0.04 1.67 0.65 2kfpA13 ARG 32 HD2 -0.29 -0.08 -0.72 -0.04 3.22 2.09 2kfpA13 ARG 32 HD3 -0.11 0.06 -0.10 -0.04 3.22 3.03 2kfpA13 HIS 33 H 0.81 0.11 0.10 -0.55 8.41 8.89 2kfpA13 HIS 33 HA 0.37 0.20 0.54 -0.75 4.63 4.99 2kfpA13 HIS 33 HB2 0.52 0.05 -0.01 -0.04 3.26 3.78 2kfpA13 HIS 33 HB3 0.25 -0.22 -0.40 -0.04 3.20 2.78 2kfpA13 HIS 33 HD2 0.01 0.05 -0.01 -0.04 6.97 6.97 2kfpA13 HIS 33 HE1 0.08 0.04 0.03 -0.04 7.75 7.86 2kfpA13 SER 34 H 0.42 0.15 0.18 -0.55 8.46 8.66 2kfpA13 SER 34 HA 0.13 0.20 0.65 -0.75 4.49 4.70 2kfpA13 SER 34 HB2 0.08 0.03 0.08 -0.04 3.95 4.09 2kfpA13 SER 34 HB3 0.12 0.12 0.13 -0.04 3.93 4.26 2kfpA13 ASP 35 H 0.26 0.05 0.14 -0.55 8.40 8.30 2kfpA13 ASP 35 HA 0.03 0.23 0.76 -0.75 4.63 4.90 2kfpA13 ASP 35 HB2 0.05 -0.02 0.12 -0.04 2.71 2.83 2kfpA13 ASP 35 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 2kfpA13 ASN 36 H -0.01 -0.04 -0.09 -0.55 8.53 7.84 2kfpA13 ASN 36 HA -0.04 0.25 0.72 -0.75 4.76 4.94 2kfpA13 ASN 36 HB2 -0.59 -0.04 0.10 -0.04 2.88 2.30 2kfpA13 ASN 36 HB3 -0.19 0.13 0.15 -0.04 2.79 2.84 2kfpA13 ASN 36 HD21 -0.31 0.07 0.04 -0.04 7.03 6.79 2kfpA13 ASN 36 HD22 -0.17 -0.00 0.01 -0.04 7.74 7.53 2kfpA13 ASP 37 H 0.12 0.16 -0.77 -0.55 8.40 7.36 2kfpA13 ASP 37 HA 0.27 -0.07 0.31 -0.75 4.63 4.39 2kfpA13 ASP 37 HB2 0.07 -0.00 0.05 -0.04 2.71 2.79 2kfpA13 ASP 37 HB3 0.08 -0.01 0.05 -0.04 2.70 2.78 2kfpA13 LYS 38 H 0.39 -0.15 0.49 -0.55 8.42 8.59 2kfpA13 LYS 38 HA 0.14 0.09 0.73 -0.75 4.32 4.53 2kfpA13 LYS 38 HB2 0.10 -0.01 -0.19 -0.04 1.87 1.73 2kfpA13 LYS 38 HB3 0.16 0.07 0.10 -0.04 1.79 2.07 2kfpA13 LYS 38 HG2 0.16 -0.05 -0.05 -0.04 1.46 1.48 2kfpA13 LYS 38 HG3 0.11 -0.06 0.11 -0.04 1.46 1.58 2kfpA13 LYS 38 HD2 0.06 -0.07 -0.02 -0.04 1.69 1.63 2kfpA13 LYS 38 HD3 0.04 0.18 -0.01 -0.04 1.68 1.85 2kfpA13 LYS 38 HE2 0.09 0.00 0.02 -0.04 2.99 3.06 2kfpA13 LYS 38 HE3 0.08 -0.08 0.02 -0.04 2.99 2.96 2kfpA13 TRP 39 H 0.68 -0.11 0.29 -0.55 7.97 8.28 2kfpA13 TRP 39 HA 0.12 0.19 0.78 -0.75 4.62 4.96 2kfpA13 TRP 39 HB2 0.08 0.01 0.07 -0.04 3.23 3.35 2kfpA13 TRP 39 HB3 0.12 0.07 0.08 -0.04 3.23 3.46 2kfpA13 TRP 39 HD1 0.15 -0.13 0.20 -0.04 7.22 7.40 2kfpA13 TRP 39 HE1 -0.02 -0.12 -0.09 -0.04 10.20 9.93 2kfpA13 TRP 39 HE3 -0.04 0.01 -0.12 -0.04 7.59 7.40 2kfpA13 TRP 39 HZ2 -0.67 -0.06 -0.47 -0.04 7.44 6.20 2kfpA13 TRP 39 HZ3 -0.17 0.00 -0.07 -0.04 7.13 6.85 2kfpA13 TRP 39 HH2 -0.62 -0.05 -0.13 -0.04 7.19 6.35 2kfpA13 TYR 40 H -0.03 0.20 0.14 -0.55 8.29 8.05 2kfpA13 TYR 40 HA -0.87 0.15 0.84 -0.75 4.56 3.93 2kfpA13 TYR 40 HB2 -0.37 0.06 -0.23 -0.04 3.06 2.48 2kfpA13 TYR 40 HB3 -0.95 -0.02 0.03 -0.04 2.98 1.99 2kfpA13 TYR 40 HD2 -1.24 0.03 -0.08 -0.04 7.15 5.82 2kfpA13 TYR 40 HE2 -0.41 -0.02 -0.12 -0.04 6.85 6.26 2kfpA13 ALA 41 H -1.40 0.36 0.20 -0.55 8.40 7.01 2kfpA13 ALA 41 HA -0.65 0.08 0.73 -0.75 4.34 3.75 2kfpA13 ALA 41 HB3 -0.51 0.04 0.01 -0.04 1.41 0.92 2kfpA13 LEU 42 H -0.32 0.15 0.32 -0.55 8.37 7.97 2kfpA13 LEU 42 HA -0.20 0.11 0.91 -0.75 4.35 4.41 2kfpA13 LEU 42 HB2 -0.35 0.13 0.10 -0.04 1.64 1.47 2kfpA13 LEU 42 HB3 -0.57 -0.01 -0.02 -0.04 1.64 1.00 2kfpA13 LEU 42 HG -0.25 -0.08 0.06 -0.04 1.64 1.32 2kfpA13 LEU 42 HD13 -0.23 -0.00 -0.15 -0.04 0.93 0.51 2kfpA13 LEU 42 HD23 -0.59 -0.03 -0.21 -0.04 0.89 0.02 2kfpA13 LEU 43 H -0.05 0.60 0.36 -0.55 8.37 8.74 2kfpA13 LEU 43 HA -0.13 0.35 1.19 -0.75 4.35 5.01 2kfpA13 LEU 43 HB2 0.18 -0.03 -0.03 -0.04 1.64 1.72 2kfpA13 LEU 43 HB3 0.18 -0.02 0.15 -0.04 1.64 1.91 2kfpA13 LEU 43 HG -0.16 0.20 0.07 -0.04 1.64 1.70 2kfpA13 LEU 43 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.73 2kfpA13 LEU 43 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 2kfpA13 MET 44 H -0.20 0.48 0.36 -0.55 8.47 8.57 2kfpA13 MET 44 HA -0.30 0.23 0.79 -0.75 4.52 4.48 2kfpA13 MET 44 HB2 -0.92 0.04 -0.08 -0.04 2.15 1.15 2kfpA13 MET 44 HB3 -1.31 0.02 -0.06 -0.04 2.03 0.63 2kfpA13 MET 44 HG2 -0.35 -0.03 -0.24 -0.04 2.63 1.97 2kfpA13 MET 44 HG3 -0.28 -0.01 -0.08 -0.04 2.56 2.15 2kfpA13 MET 44 HE3 0.03 -0.00 -0.14 -0.04 2.10 1.96 2kfpA13 ASP 45 H -0.14 0.20 0.12 -0.55 8.40 8.04 2kfpA13 ASP 45 HA -0.09 0.26 0.94 -0.75 4.63 4.98 2kfpA13 ASP 45 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.66 2kfpA13 ASP 45 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.81 2kfpA13 ILE 46 H -0.10 0.41 0.29 -0.55 8.25 8.30 2kfpA13 ILE 46 HA -0.08 0.20 0.91 -0.75 4.18 4.45 2kfpA13 ILE 46 HB -0.29 0.05 -0.00 -0.04 1.89 1.60 2kfpA13 ILE 46 HG12 -0.13 0.02 0.00 -0.04 1.49 1.34 2kfpA13 ILE 46 HG13 -0.14 -0.03 -0.02 -0.04 1.21 0.97 2kfpA13 ILE 46 HG23 -0.16 -0.02 -0.21 -0.04 0.93 0.50 2kfpA13 ILE 46 HD13 -0.14 0.00 -0.12 -0.04 0.88 0.58 2kfpA13 PRO 47 HA -0.05 0.08 0.36 -0.51 4.44 4.32 2kfpA13 PRO 47 HB2 -0.04 -0.16 0.00 -0.04 2.28 2.04 2kfpA13 PRO 47 HB3 -0.03 0.10 0.07 -0.04 2.02 2.13 2kfpA13 PRO 47 HG2 -0.10 -0.01 0.08 -0.04 2.03 1.96 2kfpA13 PRO 47 HG3 -0.03 0.10 0.07 -0.04 2.03 2.13 2kfpA13 PRO 47 HD2 -0.16 0.13 0.23 -0.04 3.68 3.84 2kfpA13 PRO 47 HD3 -0.04 0.20 0.18 -0.04 3.65 3.95 2kfpA13 ALA 48 H -0.06 0.42 0.19 -0.55 8.40 8.40 2kfpA13 ALA 48 HA -0.13 0.13 0.46 -0.75 4.34 4.05 2kfpA13 ALA 48 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.38 2kfpA13 GLU 49 H -0.04 0.05 -0.26 -0.55 8.60 7.80 2kfpA13 GLU 49 HA -0.01 0.17 0.45 -0.75 4.29 4.14 2kfpA13 GLU 49 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.04 2kfpA13 GLU 49 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 2kfpA13 GLU 49 HG2 -0.00 0.05 0.06 -0.04 2.34 2.40 2kfpA13 GLU 49 HG3 -0.02 -0.16 0.09 -0.04 2.34 2.21 2kfpA13 LYS 50 H -0.06 0.26 -0.51 -0.55 8.42 7.55 2kfpA13 LYS 50 HA 0.05 0.13 0.56 -0.75 4.32 4.31 2kfpA13 LYS 50 HB2 -0.17 0.12 0.05 -0.04 1.87 1.82 2kfpA13 LYS 50 HB3 -0.17 0.05 -0.00 -0.04 1.79 1.63 2kfpA13 LYS 50 HG2 -0.15 -0.00 0.02 -0.04 1.46 1.29 2kfpA13 LYS 50 HG3 0.17 0.04 0.04 -0.04 1.46 1.66 2kfpA13 LYS 50 HD2 0.04 0.08 -0.23 -0.04 1.69 1.54 2kfpA13 LYS 50 HD3 -0.02 -0.17 -0.16 -0.04 1.68 1.28 2kfpA13 LYS 50 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2kfpA13 LYS 50 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2kfpA13 ILE 51 H -0.08 0.19 -0.40 -0.55 8.25 7.41 2kfpA13 ILE 51 HA 0.05 0.25 0.76 -0.75 4.18 4.48 2kfpA13 ILE 51 HB -0.75 0.01 0.07 -0.04 1.89 1.19 2kfpA13 ILE 51 HG12 -0.18 -0.02 0.10 -0.04 1.49 1.35 2kfpA13 ILE 51 HG13 -0.27 -0.12 0.04 -0.04 1.21 0.82 2kfpA13 ILE 51 HG23 -0.15 0.02 -0.15 -0.04 0.93 0.61 2kfpA13 ILE 51 HD13 -0.41 -0.01 -0.06 -0.04 0.88 0.36 2kfpA13 GLY 52 H 0.00 0.14 -0.37 -0.55 8.43 7.66 2kfpA13 GLY 52 HA2 0.04 0.01 0.24 -0.51 4.01 3.80 2kfpA13 GLY 52 HA3 0.10 0.15 0.57 -0.51 4.01 4.31 2kfpA13 ILE 53 H -0.07 0.12 -0.28 -0.55 8.25 7.48 2kfpA13 ILE 53 HA 0.03 0.10 0.56 -0.75 4.18 4.13 2kfpA13 ILE 53 HB -0.12 -0.04 0.08 -0.04 1.89 1.77 2kfpA13 ILE 53 HG12 0.10 0.03 -0.08 -0.04 1.49 1.50 2kfpA13 ILE 53 HG13 -0.24 0.07 -0.18 -0.04 1.21 0.82 2kfpA13 ILE 53 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 2kfpA13 ILE 53 HD13 -0.35 -0.00 -0.06 -0.04 0.88 0.43 2kfpA13 ASN 54 H 0.02 0.20 0.12 -0.55 8.53 8.32 2kfpA13 ASN 54 HA -0.00 0.03 0.57 -0.75 4.76 4.60 2kfpA13 ASN 54 HB2 0.01 0.01 0.22 -0.04 2.88 3.08 2kfpA13 ASN 54 HB3 0.01 0.00 0.05 -0.04 2.79 2.81 2kfpA13 ASN 54 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 2kfpA13 ASN 54 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 2kfpA13 GLY 55 H -0.01 -0.05 0.19 -0.55 8.43 8.01 2kfpA13 GLY 55 HA2 -0.01 0.18 0.55 -0.51 4.01 4.23 2kfpA13 GLY 55 HA3 -0.02 0.04 0.21 -0.51 4.01 3.73 2kfpA13 ASP 56 H -0.02 -0.04 0.18 -0.55 8.40 7.97 2kfpA13 ASP 56 HA -0.01 -0.05 0.35 -0.75 4.63 4.17 2kfpA13 ASP 56 HB2 -0.01 0.22 -0.21 -0.04 2.71 2.68 2kfpA13 ASP 56 HB3 -0.01 0.00 0.21 -0.04 2.70 2.86 2kfpA13 LYS 57 H -0.03 -0.08 -0.63 -0.55 8.42 7.13 2kfpA13 LYS 57 HA -0.02 0.19 0.84 -0.75 4.32 4.58 2kfpA13 LYS 57 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 2kfpA13 LYS 57 HB3 -0.02 0.13 -0.05 -0.04 1.79 1.81 2kfpA13 LYS 57 HG2 -0.03 -0.19 -0.10 -0.04 1.46 1.09 2kfpA13 LYS 57 HG3 -0.04 0.06 -0.38 -0.04 1.46 1.07 2kfpA13 LYS 57 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 2kfpA13 LYS 57 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 2kfpA13 LYS 57 HE2 -0.03 0.08 -0.06 -0.04 2.99 2.95 2kfpA13 LYS 57 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2kfpA13 ARG 58 H -0.02 0.15 0.14 -0.55 8.46 8.18 2kfpA13 ARG 58 HA -0.04 0.05 0.55 -0.75 4.34 4.14 2kfpA13 ARG 58 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 2kfpA13 ARG 58 HB3 -0.03 0.05 -0.08 -0.04 1.80 1.70 2kfpA13 ARG 58 HG2 -0.02 0.00 -0.12 -0.04 1.67 1.49 2kfpA13 ARG 58 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.57 2kfpA13 ARG 58 HD2 0.00 0.03 -0.05 -0.04 3.22 3.15 2kfpA13 ARG 58 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2kfpA13 VAL 59 H -0.07 0.46 0.21 -0.55 8.24 8.29 2kfpA13 VAL 59 HA -0.06 0.14 0.84 -0.75 4.13 4.30 2kfpA13 VAL 59 HB -0.08 -0.04 0.06 -0.04 2.12 2.01 2kfpA13 VAL 59 HG13 -0.07 0.03 -0.27 -0.04 0.97 0.62 2kfpA13 VAL 59 HG23 -0.12 0.04 -0.10 -0.04 0.95 0.73 2kfpA13 ASP 60 H -0.07 0.11 0.21 -0.55 8.40 8.10 2kfpA13 ASP 60 HA -0.10 0.22 0.90 -0.75 4.63 4.90 2kfpA13 ASP 60 HB2 -0.08 -0.06 0.15 -0.04 2.71 2.69 2kfpA13 ASP 60 HB3 -0.11 0.06 0.01 -0.04 2.70 2.63 2kfpA13 VAL 61 H -0.13 0.48 0.39 -0.55 8.24 8.43 2kfpA13 VAL 61 HA -0.13 0.30 1.07 -0.75 4.13 4.62 2kfpA13 VAL 61 HB -0.05 -0.01 0.03 -0.04 2.12 2.05 2kfpA13 VAL 61 HG13 -0.09 0.01 -0.28 -0.04 0.97 0.57 2kfpA13 VAL 61 HG23 -0.09 0.04 -0.00 -0.04 0.95 0.86 2kfpA13 ILE 62 H -0.12 0.34 0.39 -0.55 8.25 8.31 2kfpA13 ILE 62 HA -0.14 0.34 1.09 -0.75 4.18 4.71 2kfpA13 ILE 62 HB -0.18 0.07 0.03 -0.04 1.89 1.78 2kfpA13 ILE 62 HG12 -0.30 -0.02 0.06 -0.04 1.49 1.19 2kfpA13 ILE 62 HG13 -0.12 0.03 -0.02 -0.04 1.21 1.06 2kfpA13 ILE 62 HG23 -0.84 -0.04 -0.24 -0.04 0.93 -0.23 2kfpA13 ILE 62 HD13 -0.51 -0.00 -0.10 -0.04 0.88 0.22 2kfpA13 ASP 63 H -0.09 0.23 0.35 -0.55 8.40 8.34 2kfpA13 ASP 63 HA 0.08 0.28 0.66 -0.75 4.63 4.89 2kfpA13 ASP 63 HB2 -0.21 -0.26 0.27 -0.04 2.71 2.47 2kfpA13 ASP 63 HB3 -0.05 0.09 0.00 -0.04 2.70 2.70 2kfpA13 LEU 64 H 0.15 0.41 0.39 -0.55 8.37 8.78 2kfpA13 LEU 64 HA 0.17 0.10 0.91 -0.75 4.35 4.78 2kfpA13 LEU 64 HB2 0.11 0.02 -0.15 -0.04 1.64 1.58 2kfpA13 LEU 64 HB3 0.13 -0.01 0.03 -0.04 1.64 1.75 2kfpA13 LEU 64 HG 0.12 -0.05 -0.11 -0.04 1.64 1.57 2kfpA13 LEU 64 HD13 0.18 -0.05 -0.15 -0.04 0.93 0.88 2kfpA13 LEU 64 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.98 2kfpA13 LYS 65 H 0.25 0.11 0.17 -0.55 8.42 8.39 2kfpA13 LYS 65 HA 0.46 0.36 0.84 -0.75 4.32 5.22 2kfpA13 LYS 65 HB2 0.36 -0.03 0.15 -0.04 1.87 2.31 2kfpA13 LYS 65 HB3 0.31 -0.06 0.19 -0.04 1.79 2.19 2kfpA13 LYS 65 HG2 0.27 -0.02 -0.24 -0.04 1.46 1.43 2kfpA13 LYS 65 HG3 0.48 0.12 0.09 -0.04 1.46 2.10 2kfpA13 LYS 65 HD2 0.43 -0.06 0.06 -0.04 1.69 2.07 2kfpA13 LYS 65 HD3 0.30 -0.02 -0.02 -0.04 1.68 1.90 2kfpA13 LYS 65 HE2 0.22 -0.02 -0.08 -0.04 2.99 3.07 2kfpA13 LYS 65 HE3 0.35 -0.03 -0.00 -0.04 2.99 3.27 2kfpA13 VAL 66 H 0.20 0.63 0.37 -0.55 8.24 8.89 2kfpA13 VAL 66 HA 0.11 0.09 0.74 -0.75 4.13 4.32 2kfpA13 VAL 66 HB 0.06 -0.15 -0.17 -0.04 2.12 1.83 2kfpA13 VAL 66 HG13 0.11 0.04 -0.29 -0.04 0.97 0.78 2kfpA13 VAL 66 HG23 0.07 0.03 -0.13 -0.04 0.95 0.89 2kfpA13 GLN 67 H 0.05 0.07 0.12 -0.55 8.47 8.17 2kfpA13 GLN 67 HA -0.00 0.27 0.68 -0.75 4.36 4.55 2kfpA13 GLN 67 HB2 0.02 -0.06 0.17 -0.04 2.15 2.24 2kfpA13 GLN 67 HB3 0.00 -0.07 0.11 -0.04 2.02 2.02 2kfpA13 GLN 67 HG2 0.03 0.08 0.05 -0.04 2.40 2.52 2kfpA13 GLN 67 HG3 0.05 0.03 -0.02 -0.04 2.39 2.42 2kfpA13 GLN 67 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 2kfpA13 GLN 67 HE22 0.03 0.07 0.03 -0.04 7.69 7.78 2kfpA13 PRO 68 HA -0.08 0.13 0.35 -0.51 4.44 4.33 2kfpA13 PRO 68 HB2 -0.04 0.01 0.03 -0.04 2.28 2.24 2kfpA13 PRO 68 HB3 -0.07 0.05 0.10 -0.04 2.02 2.06 2kfpA13 PRO 68 HG2 -0.06 0.05 0.10 -0.04 2.03 2.08 2kfpA13 PRO 68 HG3 -0.14 0.07 0.10 -0.04 2.03 2.01 2kfpA13 PRO 68 HD2 -0.03 0.08 0.24 -0.04 3.68 3.93 2kfpA13 PRO 68 HD3 -0.10 0.26 0.25 -0.04 3.65 4.02 2kfpA13 GLU 69 H -0.01 0.09 -0.34 -0.55 8.60 7.79 2kfpA13 GLU 69 HA -0.01 0.17 0.69 -0.75 4.29 4.39 2kfpA13 GLU 69 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 2kfpA13 GLU 69 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 2kfpA13 GLU 69 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.18 2kfpA13 GLU 69 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 2kfpA13 LEU 70 H 0.00 0.18 -0.18 -0.55 8.37 7.83 2kfpA13 LEU 70 HA 0.01 0.14 0.72 -0.75 4.35 4.47 2kfpA13 LEU 70 HB2 0.03 -0.15 0.16 -0.04 1.64 1.64 2kfpA13 LEU 70 HB3 0.03 0.05 0.15 -0.04 1.64 1.83 2kfpA13 LEU 70 HG 0.02 -0.11 -0.03 -0.04 1.64 1.47 2kfpA13 LEU 70 HD13 0.04 0.01 0.04 -0.04 0.93 0.97 2kfpA13 LEU 70 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 2kfpA13 VAL 71 H -0.00 0.33 -0.31 -0.55 8.24 7.70 2kfpA13 VAL 71 HA 0.02 0.09 0.37 -0.75 4.13 3.86 2kfpA13 VAL 71 HB -0.02 0.13 -0.07 -0.04 2.12 2.12 2kfpA13 VAL 71 HG13 -0.02 -0.05 -0.03 -0.04 0.97 0.83 2kfpA13 VAL 71 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.82 2kfpA13 GLY 72 H -0.00 0.20 -0.27 -0.55 8.43 7.81 2kfpA13 GLY 72 HA2 -0.01 0.08 0.35 -0.51 4.01 3.93 2kfpA13 GLY 72 HA3 -0.01 0.08 0.23 -0.51 4.01 3.80 2kfpA13 SER 73 H 0.01 0.11 -0.42 -0.55 8.46 7.61 2kfpA13 SER 73 HA 0.00 0.05 0.33 -0.75 4.49 4.11 2kfpA13 SER 73 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 2kfpA13 SER 73 HB3 0.02 0.12 0.11 -0.04 3.93 4.14 2kfpA13 LEU 74 H 0.02 0.36 -0.22 -0.55 8.37 7.99 2kfpA13 LEU 74 HA 0.02 0.04 0.46 -0.75 4.35 4.12 2kfpA13 LEU 74 HB2 0.04 -0.05 0.04 -0.04 1.64 1.64 2kfpA13 LEU 74 HB3 0.04 0.06 0.09 -0.04 1.64 1.79 2kfpA13 LEU 74 HG 0.03 -0.01 -0.07 -0.04 1.64 1.55 2kfpA13 LEU 74 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 2kfpA13 LEU 74 HD23 0.05 0.03 -0.30 -0.04 0.89 0.63 2kfpA13 ARG 75 H 0.01 0.70 -0.06 -0.55 8.46 8.56 2kfpA13 ARG 75 HA -0.01 0.06 0.38 -0.75 4.34 4.02 2kfpA13 ARG 75 HB2 0.00 0.02 0.04 -0.04 1.90 1.92 2kfpA13 ARG 75 HB3 -0.01 -0.09 0.02 -0.04 1.80 1.68 2kfpA13 ARG 75 HG2 -0.03 0.02 -0.14 -0.04 1.67 1.48 2kfpA13 ARG 75 HG3 -0.01 -0.01 -0.07 -0.04 1.67 1.54 2kfpA13 ARG 75 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.07 2kfpA13 ARG 75 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.01 2kfpA13 LYS 76 H -0.01 0.69 -0.16 -0.55 8.42 8.39 2kfpA13 LYS 76 HA -0.03 -0.00 0.44 -0.75 4.32 3.97 2kfpA13 LYS 76 HB2 -0.02 -0.13 0.11 -0.04 1.87 1.80 2kfpA13 LYS 76 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 2kfpA13 LYS 76 HG2 -0.01 -0.17 -0.09 -0.04 1.46 1.16 2kfpA13 LYS 76 HG3 -0.01 0.24 -0.06 -0.04 1.46 1.58 2kfpA13 LYS 76 HD2 -0.01 -0.00 -0.29 -0.04 1.69 1.35 2kfpA13 LYS 76 HD3 -0.01 -0.10 -0.05 -0.04 1.68 1.48 2kfpA13 LYS 76 HE2 -0.00 -0.09 -0.03 -0.04 2.99 2.83 2kfpA13 LYS 76 HE3 -0.00 0.13 -0.05 -0.04 2.99 3.03 2kfpA13 LYS 77 H -0.02 0.17 -0.97 -0.55 8.42 7.05 2kfpA13 LYS 77 HA -0.01 0.02 0.58 -0.75 4.32 4.15 2kfpA13 LYS 77 HB2 -0.00 0.27 0.12 -0.04 1.87 2.22 2kfpA13 LYS 77 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 2kfpA13 LYS 77 HG2 -0.00 0.08 -0.01 -0.04 1.46 1.49 2kfpA13 LYS 77 HG3 0.01 -0.08 0.06 -0.04 1.46 1.40 2kfpA13 LYS 77 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 2kfpA13 LYS 77 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 2kfpA13 LYS 77 HE2 0.00 -0.07 0.00 -0.04 2.99 2.88 2kfpA13 LYS 77 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2kfpA13 PRO 78 HA -0.05 0.09 0.46 -0.51 4.44 4.43 2kfpA13 PRO 78 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.23 2kfpA13 PRO 78 HB3 -0.01 0.03 0.13 -0.04 2.02 2.12 2kfpA13 PRO 78 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 2kfpA13 PRO 78 HG3 -0.01 0.01 0.09 -0.04 2.03 2.09 2kfpA13 PRO 78 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2kfpA13 PRO 78 HD3 -0.01 0.18 0.23 -0.04 3.65 4.01 2kfpA13 GLY 79 H -0.02 0.16 0.18 -0.55 8.43 8.21 2kfpA13 GLY 79 HA2 0.15 -0.03 0.37 -0.51 4.01 3.99 2kfpA13 GLY 79 HA3 0.05 0.05 0.55 -0.51 4.01 4.15 2kfpA13 ILE 80 H -0.06 0.20 -0.44 -0.55 8.25 7.40 2kfpA13 ILE 80 HA 0.08 -0.04 0.94 -0.75 4.18 4.41 2kfpA13 ILE 80 HB -0.04 0.25 0.16 -0.04 1.89 2.21 2kfpA13 ILE 80 HG12 -0.00 0.08 -0.46 -0.04 1.49 1.07 2kfpA13 ILE 80 HG13 0.01 0.16 -0.01 -0.04 1.21 1.32 2kfpA13 ILE 80 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2kfpA13 ILE 80 HD13 0.03 -0.05 -0.24 -0.04 0.88 0.57 2kfpA13 TYR 81 H 0.21 0.32 0.24 -0.55 8.29 8.50 2kfpA13 TYR 81 HA 0.02 0.20 0.92 -0.75 4.56 4.94 2kfpA13 TYR 81 HB2 0.02 -0.10 -0.03 -0.04 3.06 2.90 2kfpA13 TYR 81 HB3 0.04 0.09 0.00 -0.04 2.98 3.07 2kfpA13 TYR 81 HD2 0.01 0.03 -0.19 -0.04 7.15 6.96 2kfpA13 TYR 81 HE2 0.01 0.03 -0.06 -0.04 6.85 6.78 2kfpA13 PRO 82 HA 0.06 0.04 0.48 -0.51 4.44 4.52 2kfpA13 PRO 82 HB2 0.05 0.09 0.04 -0.04 2.28 2.42 2kfpA13 PRO 82 HB3 0.03 -0.00 0.12 -0.04 2.02 2.13 2kfpA13 PRO 82 HG2 0.13 0.06 0.05 -0.04 2.03 2.23 2kfpA13 PRO 82 HG3 0.06 0.01 0.08 -0.04 2.03 2.13 2kfpA13 PRO 82 HD2 0.22 0.09 0.24 -0.04 3.68 4.19 2kfpA13 PRO 82 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 2kfpA13 ALA 83 H 0.05 0.19 0.28 -0.55 8.40 8.37 2kfpA13 ALA 83 HA 0.14 -0.04 0.34 -0.75 4.34 4.02 2kfpA13 ALA 83 HB3 -0.10 0.11 0.04 -0.04 1.41 1.41 2kfpA13 TYR 84 H 0.34 0.08 0.08 -0.55 8.29 8.25 2kfpA13 TYR 84 HA 0.10 0.21 0.53 -0.75 4.56 4.64 2kfpA13 TYR 84 HB2 0.10 0.04 0.03 -0.04 3.06 3.19 2kfpA13 TYR 84 HB3 0.20 -0.06 0.02 -0.04 2.98 3.10 2kfpA13 TYR 84 HD2 0.11 0.05 -0.01 -0.04 7.15 7.26 2kfpA13 TYR 84 HE2 0.08 -0.00 0.02 -0.04 6.85 6.91 2kfpA13 HIS 85 H -0.07 0.10 -0.69 -0.55 8.41 7.20 2kfpA13 HIS 85 HA -0.12 0.12 0.50 -0.75 4.63 4.38 2kfpA13 HIS 85 HB2 0.06 -0.16 0.11 -0.04 3.26 3.22 2kfpA13 HIS 85 HB3 0.04 0.08 -0.24 -0.04 3.20 3.04 2kfpA13 HIS 85 HD2 0.29 -0.11 -0.20 -0.04 6.97 6.90 2kfpA13 HIS 85 HE1 0.26 -0.04 -0.14 -0.04 7.75 7.79 2kfpA13 MET 86 H 0.17 0.08 0.06 -0.55 8.47 8.23 2kfpA13 MET 86 HA -0.06 0.05 0.35 -0.75 4.52 4.11 2kfpA13 MET 86 HB2 0.10 0.04 0.04 -0.04 2.15 2.29 2kfpA13 MET 86 HB3 -0.04 -0.11 0.17 -0.04 2.03 2.01 2kfpA13 MET 86 HG2 0.03 -0.01 0.08 -0.04 2.63 2.69 2kfpA13 MET 86 HG3 0.01 0.04 0.04 -0.04 2.56 2.61 2kfpA13 MET 86 HE3 -0.04 -0.01 0.06 -0.04 2.10 2.06 2kfpA13 ASN 87 H -0.14 0.12 0.16 -0.55 8.53 8.12 2kfpA13 ASN 87 HA -0.32 -0.04 0.37 -0.75 4.76 4.03 2kfpA13 ASN 87 HB2 -0.40 0.24 -0.18 -0.04 2.88 2.49 2kfpA13 ASN 87 HB3 -1.73 -0.04 0.19 -0.04 2.79 1.17 2kfpA13 ASN 87 HD21 -0.25 0.02 -0.06 -0.04 7.03 6.69 2kfpA13 ASN 87 HD22 -0.69 0.05 -0.11 -0.04 7.74 6.95 2kfpA13 LYS 88 H -0.13 -0.01 -0.19 -0.55 8.42 7.54 2kfpA13 LYS 88 HA -0.06 0.20 0.50 -0.75 4.32 4.20 2kfpA13 LYS 88 HB2 -0.07 0.14 0.10 -0.04 1.87 1.99 2kfpA13 LYS 88 HB3 -0.05 -0.12 0.09 -0.04 1.79 1.66 2kfpA13 LYS 88 HG2 -0.01 0.04 -0.11 -0.04 1.46 1.34 2kfpA13 LYS 88 HG3 -0.00 -0.16 0.19 -0.04 1.46 1.44 2kfpA13 LYS 88 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 2kfpA13 LYS 88 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2kfpA13 LYS 88 HE2 0.00 0.20 -0.00 -0.04 2.99 3.14 2kfpA13 LYS 88 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2kfpA13 GLU 89 H -0.08 -0.06 -0.10 -0.55 8.60 7.81 2kfpA13 GLU 89 HA -0.07 0.10 0.37 -0.75 4.29 3.95 2kfpA13 GLU 89 HB2 -0.13 -0.10 0.08 -0.04 2.09 1.89 2kfpA13 GLU 89 HB3 -0.19 0.03 -0.02 -0.04 1.99 1.78 2kfpA13 GLU 89 HG2 -0.06 0.06 0.01 -0.04 2.34 2.31 2kfpA13 GLU 89 HG3 -0.06 -0.08 0.04 -0.04 2.34 2.20 2kfpA13 HIS 90 H -0.11 -0.12 -0.26 -0.55 8.41 7.37 2kfpA13 HIS 90 HA -0.10 0.11 0.50 -0.75 4.63 4.39 2kfpA13 HIS 90 HB2 -1.05 -0.04 0.14 -0.04 3.26 2.27 2kfpA13 HIS 90 HB3 -0.64 0.03 0.01 -0.04 3.20 2.56 2kfpA13 HIS 90 HD2 -0.04 0.06 0.03 -0.04 6.97 6.97 2kfpA13 HIS 90 HE1 -0.13 -0.02 0.02 -0.04 7.75 7.57 2kfpA13 TRP 91 H -0.18 0.57 -0.01 -0.55 7.97 7.80 2kfpA13 TRP 91 HA 0.11 0.24 0.86 -0.75 4.62 5.07 2kfpA13 TRP 91 HB2 0.09 0.04 0.01 -0.04 3.23 3.33 2kfpA13 TRP 91 HB3 0.13 -0.10 -0.03 -0.04 3.23 3.19 2kfpA13 TRP 91 HD1 0.17 0.21 -0.37 -0.04 7.22 7.19 2kfpA13 TRP 91 HE1 0.16 0.02 -0.06 -0.04 10.20 10.28 2kfpA13 TRP 91 HE3 0.41 0.05 -0.10 -0.04 7.59 7.91 2kfpA13 TRP 91 HZ2 -0.04 0.03 -0.06 -0.04 7.44 7.33 2kfpA13 TRP 91 HZ3 0.22 -0.04 -0.13 -0.04 7.13 7.14 2kfpA13 TRP 91 HH2 -0.15 -0.02 -0.08 -0.04 7.19 6.91 2kfpA13 ILE 92 H 0.26 0.34 0.33 -0.55 8.25 8.63 2kfpA13 ILE 92 HA 0.12 0.04 0.96 -0.75 4.18 4.55 2kfpA13 ILE 92 HB 0.11 -0.03 0.03 -0.04 1.89 1.96 2kfpA13 ILE 92 HG12 0.11 -0.00 -0.58 -0.04 1.49 0.98 2kfpA13 ILE 92 HG13 0.07 -0.08 -0.11 -0.04 1.21 1.05 2kfpA13 ILE 92 HG23 0.07 0.01 -0.09 -0.04 0.93 0.87 2kfpA13 ILE 92 HD13 0.04 -0.03 0.01 -0.04 0.88 0.86 2kfpA13 THR 93 H 0.12 0.22 0.09 -0.55 8.28 8.15 2kfpA13 THR 93 HA 0.08 0.17 0.71 -0.75 4.39 4.59 2kfpA13 THR 93 HB 0.08 -0.05 -0.15 -0.04 4.32 4.16 2kfpA13 THR 93 HG23 0.15 -0.06 -0.13 -0.04 1.22 1.14 2kfpA13 VAL 94 H 0.01 0.32 0.36 -0.55 8.24 8.37 2kfpA13 VAL 94 HA 0.06 0.17 1.00 -0.75 4.13 4.60 2kfpA13 VAL 94 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 2kfpA13 VAL 94 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 2kfpA13 VAL 94 HG23 0.04 0.05 -0.18 -0.04 0.95 0.82 2kfpA13 LEU 95 H 0.07 0.49 0.28 -0.55 8.37 8.66 2kfpA13 LEU 95 HA -0.04 0.09 0.74 -0.75 4.35 4.38 2kfpA13 LEU 95 HB2 0.07 0.03 0.10 -0.04 1.64 1.80 2kfpA13 LEU 95 HB3 0.07 0.12 0.34 -0.04 1.64 2.14 2kfpA13 LEU 95 HG -0.03 -0.24 -0.19 -0.04 1.64 1.14 2kfpA13 LEU 95 HD13 -0.10 0.02 -0.03 -0.04 0.93 0.77 2kfpA13 LEU 95 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2kfpA13 LEU 96 H -0.10 0.47 0.38 -0.55 8.37 8.58 2kfpA13 LEU 96 HA -0.08 0.11 0.41 -0.75 4.35 4.04 2kfpA13 LEU 96 HB2 -0.12 -0.04 0.11 -0.04 1.64 1.55 2kfpA13 LEU 96 HB3 -0.10 0.11 -0.07 -0.04 1.64 1.55 2kfpA13 LEU 96 HG -0.23 0.06 -0.03 -0.04 1.64 1.39 2kfpA13 LEU 96 HD13 -0.45 -0.03 -0.21 -0.04 0.93 0.19 2kfpA13 LEU 96 HD23 -0.22 0.01 -0.13 -0.04 0.89 0.52 2kfpA13 ASN 97 H -0.06 0.08 0.03 -0.55 8.53 8.04 2kfpA13 ASN 97 HA -0.03 0.12 0.47 -0.75 4.76 4.57 2kfpA13 ASN 97 HB2 -0.04 -0.14 0.20 -0.04 2.88 2.85 2kfpA13 ASN 97 HB3 -0.05 -0.03 0.05 -0.04 2.79 2.73 2kfpA13 ASN 97 HD21 -0.03 -0.06 0.10 -0.04 7.03 7.00 2kfpA13 ASN 97 HD22 -0.02 -0.01 0.07 -0.04 7.74 7.74 2kfpA13 GLY 98 H -0.02 0.07 -1.13 -0.55 8.43 6.80 2kfpA13 GLY 98 HA2 0.01 0.02 0.44 -0.51 4.01 3.96 2kfpA13 GLY 98 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 2kfpA13 PRO 99 HA -0.00 0.12 0.43 -0.51 4.44 4.48 2kfpA13 PRO 99 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 2kfpA13 PRO 99 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2kfpA13 PRO 99 HG2 0.01 0.09 -0.11 -0.04 2.03 1.98 2kfpA13 PRO 99 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 2kfpA13 PRO 99 HD2 0.03 0.12 0.20 -0.04 3.68 3.99 2kfpA13 PRO 99 HD3 0.03 0.09 0.19 -0.04 3.65 3.91 2kfpA13 LEU 100 H -0.00 0.07 -0.45 -0.55 8.37 7.45 2kfpA13 LEU 100 HA -0.01 -0.08 0.37 -0.75 4.35 3.87 2kfpA13 LEU 100 HB2 -0.02 0.15 0.05 -0.04 1.64 1.78 2kfpA13 LEU 100 HB3 -0.03 -0.05 -0.09 -0.04 1.64 1.44 2kfpA13 LEU 100 HG -0.00 -0.01 -0.06 -0.04 1.64 1.53 2kfpA13 LEU 100 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2kfpA13 LEU 100 HD23 0.01 0.03 0.01 -0.04 0.89 0.91 2kfpA13 GLY 101 H -0.02 0.02 0.23 -0.55 8.43 8.11 2kfpA13 GLY 101 HA2 -0.03 0.28 0.63 -0.51 4.01 4.37 2kfpA13 GLY 101 HA3 -0.02 -0.08 0.39 -0.51 4.01 3.79 2kfpA13 ALA 102 H -0.05 0.22 0.19 -0.55 8.40 8.21 2kfpA13 ALA 102 HA -0.27 0.14 0.41 -0.75 4.34 3.87 2kfpA13 ALA 102 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 2kfpA13 LYS 103 H -0.01 0.10 -0.09 -0.55 8.42 7.86 2kfpA13 LYS 103 HA 0.16 0.10 0.41 -0.75 4.32 4.24 2kfpA13 LYS 103 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 2kfpA13 LYS 103 HB3 0.03 0.06 -0.00 -0.04 1.79 1.84 2kfpA13 LYS 103 HG2 0.06 0.04 0.02 -0.04 1.46 1.54 2kfpA13 LYS 103 HG3 0.03 -0.06 0.07 -0.04 1.46 1.46 2kfpA13 LYS 103 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 2kfpA13 LYS 103 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 2kfpA13 LYS 103 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2kfpA13 LYS 103 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 2kfpA13 GLU 104 H -0.03 0.03 -0.33 -0.55 8.60 7.73 2kfpA13 GLU 104 HA 0.01 0.07 0.41 -0.75 4.29 4.02 2kfpA13 GLU 104 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 2kfpA13 GLU 104 HB3 -0.02 0.09 0.12 -0.04 1.99 2.14 2kfpA13 GLU 104 HG2 0.00 0.04 -0.20 -0.04 2.34 2.14 2kfpA13 GLU 104 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2kfpA13 ILE 105 H -0.10 0.57 -0.20 -0.55 8.25 7.97 2kfpA13 ILE 105 HA -0.01 0.05 0.37 -0.75 4.18 3.84 2kfpA13 ILE 105 HB -0.28 0.04 0.11 -0.04 1.89 1.72 2kfpA13 ILE 105 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 2kfpA13 ILE 105 HG13 -0.07 0.07 -0.09 -0.04 1.21 1.08 2kfpA13 ILE 105 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 2kfpA13 ILE 105 HD13 -0.08 0.00 -0.19 -0.04 0.88 0.57 2kfpA13 HIS 106 H -0.25 0.61 -0.19 -0.55 8.41 8.03 2kfpA13 HIS 106 HA -0.05 0.00 0.37 -0.75 4.63 4.20 2kfpA13 HIS 106 HB2 -0.07 0.09 0.18 -0.04 3.26 3.43 2kfpA13 HIS 106 HB3 -0.07 -0.04 0.00 -0.04 3.20 3.05 2kfpA13 HIS 106 HD2 -0.73 -0.01 -0.03 -0.04 6.97 6.16 2kfpA13 HIS 106 HE1 -0.22 -0.07 -0.07 -0.04 7.75 7.34 2kfpA13 SER 107 H 0.07 0.48 -0.30 -0.55 8.46 8.17 2kfpA13 SER 107 HA 0.06 -0.01 0.40 -0.75 4.49 4.19 2kfpA13 SER 107 HB2 0.04 0.16 0.15 -0.04 3.95 4.27 2kfpA13 SER 107 HB3 0.04 -0.05 0.03 -0.04 3.93 3.91 2kfpA13 LEU 108 H 0.05 0.47 -0.21 -0.55 8.37 8.13 2kfpA13 LEU 108 HA 0.08 0.00 0.42 -0.75 4.35 4.10 2kfpA13 LEU 108 HB2 0.07 0.13 0.17 -0.04 1.64 1.96 2kfpA13 LEU 108 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.65 2kfpA13 LEU 108 HG 0.04 0.12 0.07 -0.04 1.64 1.83 2kfpA13 LEU 108 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2kfpA13 LEU 108 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2kfpA13 ILE 109 H 0.11 0.62 -0.14 -0.55 8.25 8.29 2kfpA13 ILE 109 HA 0.19 0.02 0.43 -0.75 4.18 4.06 2kfpA13 ILE 109 HB 0.19 0.09 0.16 -0.04 1.89 2.29 2kfpA13 ILE 109 HG12 0.27 -0.03 -0.01 -0.04 1.49 1.68 2kfpA13 ILE 109 HG13 0.17 0.16 0.03 -0.04 1.21 1.53 2kfpA13 ILE 109 HG23 0.21 -0.02 -0.11 -0.04 0.93 0.97 2kfpA13 ILE 109 HD13 0.24 -0.03 -0.13 -0.04 0.88 0.92 2kfpA13 GLU 110 H 0.11 0.65 -0.14 -0.55 8.60 8.67 2kfpA13 GLU 110 HA 0.08 -0.01 0.40 -0.75 4.29 4.00 2kfpA13 GLU 110 HB2 0.05 0.05 0.13 -0.04 2.09 2.29 2kfpA13 GLU 110 HB3 0.07 0.12 0.14 -0.04 1.99 2.27 2kfpA13 GLU 110 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 2kfpA13 GLU 110 HG3 0.07 -0.04 -0.06 -0.04 2.34 2.27 2kfpA13 ASP 111 H 0.10 0.48 -0.30 -0.55 8.40 8.14 2kfpA13 ASP 111 HA 0.09 -0.02 0.44 -0.75 4.63 4.38 2kfpA13 ASP 111 HB2 0.09 0.20 0.22 -0.04 2.71 3.18 2kfpA13 ASP 111 HB3 0.08 -0.06 0.03 -0.04 2.70 2.70 2kfpA13 SER 112 H 0.15 0.46 -0.21 -0.55 8.46 8.31 2kfpA13 SER 112 HA 0.16 0.06 0.46 -0.75 4.49 4.42 2kfpA13 SER 112 HB2 0.21 0.06 0.19 -0.04 3.95 4.36 2kfpA13 SER 112 HB3 0.22 0.14 0.21 -0.04 3.93 4.46 2kfpA13 PHE 113 H 0.24 0.51 -0.20 -0.55 8.34 8.33 2kfpA13 PHE 113 HA -0.00 0.01 0.31 -0.75 4.62 4.18 2kfpA13 PHE 113 HB2 -0.07 0.01 0.09 -0.04 3.15 3.14 2kfpA13 PHE 113 HB3 -0.02 0.13 0.13 -0.04 3.06 3.26 2kfpA13 PHE 113 HD2 -0.08 0.02 -0.09 -0.04 7.28 7.08 2kfpA13 PHE 113 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.27 2kfpA13 PHE 113 HZ -0.06 -0.04 0.02 -0.04 7.32 7.20 2kfpA13 GLN 114 H 0.17 0.45 -0.19 -0.55 8.47 8.35 2kfpA13 GLN 114 HA -0.03 -0.01 0.42 -0.75 4.36 3.98 2kfpA13 GLN 114 HB2 0.07 0.13 0.19 -0.04 2.15 2.50 2kfpA13 GLN 114 HB3 0.04 -0.06 0.05 -0.04 2.02 2.01 2kfpA13 GLN 114 HG2 0.16 0.23 0.12 -0.04 2.40 2.87 2kfpA13 GLN 114 HG3 0.08 -0.06 0.02 -0.04 2.39 2.39 2kfpA13 GLN 114 HE21 0.30 0.03 -0.02 -0.04 6.97 7.23 2kfpA13 GLN 114 HE22 0.19 -0.03 -0.01 -0.04 7.69 7.79 2kfpA13 LEU 115 H 0.05 0.56 -0.17 -0.55 8.37 8.26 2kfpA13 LEU 115 HA 0.03 -0.03 0.44 -0.75 4.35 4.04 2kfpA13 LEU 115 HB2 0.10 0.15 0.17 -0.04 1.64 2.02 2kfpA13 LEU 115 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.60 2kfpA13 LEU 115 HG 0.07 0.16 0.10 -0.04 1.64 1.92 2kfpA13 LEU 115 HD13 0.10 -0.03 -0.05 -0.04 0.93 0.90 2kfpA13 LEU 115 HD23 0.05 -0.04 0.01 -0.04 0.89 0.87 2kfpA13 THR 116 H -0.00 0.60 -0.21 -0.55 8.28 8.12 2kfpA13 THR 116 HA 0.03 0.11 0.67 -0.75 4.39 4.45 2kfpA13 THR 116 HB 0.14 -0.12 0.07 -0.04 4.32 4.36 2kfpA13 THR 116 HG23 0.25 -0.03 -0.07 -0.04 1.22 1.33 2kfpA13 ARG 117 H -0.19 0.15 -0.76 -0.55 8.46 7.11 2kfpA13 ARG 117 HA -0.85 -0.10 0.37 -0.75 4.34 3.00 2kfpA13 ARG 117 HB2 -0.20 -0.10 0.06 -0.04 1.90 1.62 2kfpA13 ARG 117 HB3 -0.20 0.05 0.24 -0.04 1.80 1.85 2kfpA13 ARG 117 HG2 -0.10 0.07 -0.07 -0.04 1.67 1.53 2kfpA13 ARG 117 HG3 -0.12 -0.06 -0.28 -0.04 1.67 1.17 2kfpA13 ARG 117 HD2 -0.05 0.11 0.09 -0.04 3.22 3.33 2kfpA13 ARG 117 HD3 -0.04 -0.09 -0.01 -0.04 3.22 3.03 2kfpA13 LEU 118 H -0.37 0.01 0.18 -0.55 8.37 7.65 2kfpA13 LEU 118 HA -0.17 0.13 0.57 -0.75 4.35 4.12 2kfpA13 LEU 118 HB2 -0.18 0.02 0.13 -0.04 1.64 1.57 2kfpA13 LEU 118 HB3 -0.12 -0.02 0.10 -0.04 1.64 1.56 2kfpA13 LEU 118 HG -0.41 -0.21 -0.28 -0.04 1.64 0.70 2kfpA13 LEU 118 HD13 -0.11 0.01 0.10 -0.04 0.93 0.89 2kfpA13 LEU 118 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.66 2kfpA13 GLU 119 H -0.18 0.15 0.15 -0.55 8.60 8.18 2kfpA13 GLU 119 HA -0.27 0.15 0.70 -0.75 4.29 4.11 2kfpA13 GLU 119 HB2 -0.26 0.02 0.02 -0.04 2.09 1.83 2kfpA13 GLU 119 HB3 -0.34 -0.05 0.17 -0.04 1.99 1.72 2kfpA13 GLU 119 HG2 -0.13 -0.01 -0.09 -0.04 2.34 2.08 2kfpA13 GLU 119 HG3 -0.14 0.14 -0.73 -0.04 2.34 1.58 2kfpA13 HIS 120 H -0.32 0.08 -0.08 -0.55 8.41 7.54 2kfpA13 HIS 120 HA -0.08 0.14 0.66 -0.75 4.63 4.60 2kfpA13 HIS 120 HB2 -0.07 -0.02 0.09 -0.04 3.26 3.22 2kfpA13 HIS 120 HB3 -0.01 0.02 0.00 -0.04 3.20 3.17 2kfpA13 HIS 120 HD2 -0.03 -0.02 -0.14 -0.04 6.97 6.73 2kfpA13 HIS 120 HE1 0.01 -0.05 0.03 -0.04 7.75 7.69 2kfpA13 HIS 121 H -0.01 0.20 -0.01 -0.55 8.41 8.05 2kfpA13 HIS 121 HA -0.09 0.05 0.66 -0.75 4.63 4.49 2kfpA13 HIS 121 HB2 0.10 0.05 0.12 -0.04 3.26 3.50 2kfpA13 HIS 121 HB3 -0.83 -0.04 0.01 -0.04 3.20 2.30 2kfpA13 HIS 121 HD2 0.05 0.04 -0.05 -0.04 6.97 6.96 2kfpA13 HIS 121 HE1 -0.02 0.03 -0.07 -0.04 7.75 7.66 2kfpA13 HIS 122 H 0.10 0.17 0.19 -0.55 8.41 8.33 2kfpA13 HIS 122 HA 0.09 0.13 0.40 -0.75 4.63 4.49 2kfpA13 HIS 122 HB2 0.04 0.09 0.11 -0.04 3.26 3.46 2kfpA13 HIS 122 HB3 0.05 -0.13 0.08 -0.04 3.20 3.16 2kfpA13 HIS 122 HD2 0.20 -0.10 -0.15 -0.04 6.97 6.87 2kfpA13 HIS 122 HE1 0.07 -0.01 -0.00 -0.04 7.75 7.77 2kfpA13 HIS 123 H -0.11 -0.03 -0.12 -0.55 8.41 7.62 2kfpA13 HIS 123 HA 0.00 -0.05 0.28 -0.75 4.63 4.11 2kfpA13 HIS 123 HB2 -0.06 0.28 -0.16 -0.04 3.26 3.27 2kfpA13 HIS 123 HB3 -0.05 -0.04 0.08 -0.04 3.20 3.14 2kfpA13 HIS 123 HD2 0.07 0.27 -0.17 -0.04 6.97 7.09 2kfpA13 HIS 123 HE1 -0.14 0.01 -0.02 -0.04 7.75 7.55 2kfpA13 HIS 124 H 0.20 0.02 -0.01 -0.55 8.41 8.07 2kfpA13 HIS 124 HA 0.10 0.14 0.38 -0.75 4.63 4.50 2kfpA13 HIS 124 HB2 0.30 -0.02 0.06 -0.04 3.26 3.56 2kfpA13 HIS 124 HB3 0.33 -0.03 0.07 -0.04 3.20 3.52 2kfpA13 HIS 124 HD2 0.22 -0.01 -0.15 -0.04 6.97 6.99 2kfpA13 HIS 124 HE1 0.10 -0.00 0.00 -0.04 7.75 7.80 2kfpA13 HIS 125 H -0.06 0.06 -0.17 -0.55 8.41 7.70 2kfpA13 HIS 125 HA -0.05 0.23 0.37 -0.75 4.63 4.43 2kfpA13 HIS 125 HB2 0.01 0.02 0.03 -0.04 3.26 3.28 2kfpA13 HIS 125 HB3 -0.05 0.11 -0.24 -0.04 3.20 2.98 2kfpA13 HIS 125 HD2 0.05 0.02 -0.00 -0.04 6.97 7.00 2kfpA13 HIS 125 HE1 0.12 0.01 -0.01 -0.04 7.75 7.82