============================================================================= 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 -4.815 -0.637 -2.460 -99.200 -91.000 TYR 9 0.840 -6.120 2.865 -8.226 -99.200 -91.000 TYR 14 0.840 -2.440 -3.213 -11.219 -99.200 -91.000 HIS 20 0.900 -6.786 -16.515 1.322 -99.200 -91.000 TRP 22 1.040 2.013 -16.038 5.634 -99.200 -91.000 TRP6 22 1.020 2.461 -14.034 4.397 -99.200 -91.000 PHE 25 1.000 -1.254 -13.444 10.566 -99.200 -91.000 TYR 28 0.840 -2.194 -9.561 7.384 -99.200 -91.000 PHE 31 1.000 -5.060 -6.818 -4.254 -99.200 -91.000 HIS 33 0.900 -0.309 -8.491 -14.090 -99.200 -91.000 TRP 39 1.040 4.172 -10.537 -7.616 -99.200 -91.000 TRP6 39 1.020 5.143 -12.259 -8.973 -99.200 -91.000 TYR 40 0.840 8.123 -7.261 -5.155 -99.200 -91.000 TYR 81 0.840 4.480 7.030 10.887 -99.200 -91.000 TYR 84 0.840 6.483 -4.739 9.556 -99.200 -91.000 HIS 85 0.900 10.285 -8.275 5.531 -99.200 -91.000 HIS 90 0.900 14.521 -2.191 -3.426 -99.200 -91.000 TRP 91 1.040 8.784 -3.660 -1.521 -99.200 -91.000 TRP6 91 1.020 9.697 -5.705 -0.668 -99.200 -91.000 HIS 106 0.900 -5.403 8.413 -9.384 -99.200 -91.000 PHE 113 1.000 0.326 1.469 -14.784 -99.200 -91.000 HIS 120 0.900 7.318 -8.152 -19.805 -99.200 -91.000 HIS 121 0.900 10.240 -4.427 -26.457 -99.200 -91.000 HIS 122 0.900 6.883 -10.855 -30.003 -99.200 -91.000 HIS 123 0.900 16.847 -10.072 -28.994 -99.200 -91.000 HIS 124 0.900 16.472 -7.783 -25.695 -99.200 -91.000 HIS 125 0.900 11.532 -14.287 -24.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfpA12 MET 1 HA 0.02 -0.16 0.21 -0.75 4.52 3.83 2kfpA12 MET 1 HB2 0.02 -0.05 0.01 -0.04 2.15 2.09 2kfpA12 MET 1 HB3 0.04 0.05 -0.03 -0.04 2.03 2.05 2kfpA12 MET 1 HG2 0.07 0.02 -0.12 -0.04 2.63 2.56 2kfpA12 MET 1 HG3 0.08 0.10 -0.24 -0.04 2.56 2.46 2kfpA12 MET 1 HE3 -0.12 0.02 -0.06 -0.04 2.10 1.90 2kfpA12 ASN 2 H 0.04 0.02 0.09 -0.55 8.53 8.14 2kfpA12 ASN 2 HA 0.03 0.26 0.71 -0.75 4.76 5.01 2kfpA12 ASN 2 HB2 0.04 -0.07 0.11 -0.04 2.88 2.92 2kfpA12 ASN 2 HB3 0.04 -0.12 0.12 -0.04 2.79 2.79 2kfpA12 ASN 2 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 2kfpA12 ASN 2 HD22 0.02 0.07 -0.00 -0.04 7.74 7.79 2kfpA12 ARG 3 H 0.04 0.21 0.15 -0.55 8.46 8.31 2kfpA12 ARG 3 HA 0.07 0.14 0.38 -0.75 4.34 4.17 2kfpA12 ARG 3 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 2kfpA12 ARG 3 HB3 0.05 -0.03 0.11 -0.04 1.80 1.88 2kfpA12 ARG 3 HG2 0.08 -0.01 -0.20 -0.04 1.67 1.50 2kfpA12 ARG 3 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2kfpA12 ARG 3 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2kfpA12 ARG 3 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 2kfpA12 GLN 4 H 0.07 0.10 -0.10 -0.55 8.47 7.98 2kfpA12 GLN 4 HA 0.09 0.12 0.39 -0.75 4.36 4.21 2kfpA12 GLN 4 HB2 0.05 0.02 0.10 -0.04 2.15 2.27 2kfpA12 GLN 4 HB3 0.05 -0.00 -0.01 -0.04 2.02 2.02 2kfpA12 GLN 4 HG2 0.06 0.04 0.04 -0.04 2.40 2.50 2kfpA12 GLN 4 HG3 0.04 0.04 -0.01 -0.04 2.39 2.42 2kfpA12 GLN 4 HE21 0.05 0.05 0.02 -0.04 6.97 7.05 2kfpA12 GLN 4 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 2kfpA12 GLN 5 H 0.08 0.05 -0.41 -0.55 8.47 7.64 2kfpA12 GLN 5 HA 0.06 0.06 0.38 -0.75 4.36 4.11 2kfpA12 GLN 5 HB2 0.07 0.15 0.10 -0.04 2.15 2.43 2kfpA12 GLN 5 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 2kfpA12 GLN 5 HG2 0.03 0.05 0.02 -0.04 2.40 2.47 2kfpA12 GLN 5 HG3 0.04 -0.09 0.03 -0.04 2.39 2.33 2kfpA12 GLN 5 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2kfpA12 GLN 5 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2kfpA12 PHE 6 H 0.22 0.36 -0.35 -0.55 8.34 8.01 2kfpA12 PHE 6 HA 0.05 0.02 0.35 -0.75 4.62 4.29 2kfpA12 PHE 6 HB2 0.02 0.04 0.05 -0.04 3.15 3.22 2kfpA12 PHE 6 HB3 0.06 0.14 0.11 -0.04 3.06 3.32 2kfpA12 PHE 6 HD2 0.03 0.01 -0.18 -0.04 7.28 7.10 2kfpA12 PHE 6 HE2 0.05 0.02 -0.09 -0.04 7.38 7.31 2kfpA12 PHE 6 HZ 0.05 0.03 -0.05 -0.04 7.32 7.32 2kfpA12 ILE 7 H 0.23 0.39 -0.22 -0.55 8.25 8.10 2kfpA12 ILE 7 HA 0.12 0.05 0.37 -0.75 4.18 3.96 2kfpA12 ILE 7 HB 0.11 0.09 0.15 -0.04 1.89 2.20 2kfpA12 ILE 7 HG12 0.21 0.21 0.09 -0.04 1.49 1.97 2kfpA12 ILE 7 HG13 0.16 -0.03 -0.00 -0.04 1.21 1.29 2kfpA12 ILE 7 HG23 0.14 -0.00 -0.08 -0.04 0.93 0.95 2kfpA12 ILE 7 HD13 0.39 -0.00 -0.06 -0.04 0.88 1.17 2kfpA12 ASP 8 H 0.06 0.46 -0.13 -0.55 8.40 8.24 2kfpA12 ASP 8 HA -0.01 0.04 0.41 -0.75 4.63 4.31 2kfpA12 ASP 8 HB2 0.02 -0.00 0.09 -0.04 2.71 2.78 2kfpA12 ASP 8 HB3 0.03 0.05 0.12 -0.04 2.70 2.86 2kfpA12 TYR 9 H 0.06 0.67 -0.16 -0.55 8.29 8.31 2kfpA12 TYR 9 HA -0.10 -0.01 0.40 -0.75 4.56 4.10 2kfpA12 TYR 9 HB2 -0.09 -0.03 0.08 -0.04 3.06 2.98 2kfpA12 TYR 9 HB3 -0.26 0.08 0.17 -0.04 2.98 2.92 2kfpA12 TYR 9 HD2 -0.22 0.01 -0.15 -0.04 7.15 6.76 2kfpA12 TYR 9 HE2 0.15 0.00 -0.06 -0.04 6.85 6.90 2kfpA12 ALA 10 H -0.19 0.71 -0.12 -0.55 8.40 8.25 2kfpA12 ALA 10 HA -0.11 0.02 0.37 -0.75 4.34 3.86 2kfpA12 ALA 10 HB3 -0.66 0.03 0.06 -0.04 1.41 0.80 2kfpA12 GLN 11 H -0.15 0.59 -0.16 -0.55 8.47 8.21 2kfpA12 GLN 11 HA -0.06 -0.12 0.44 -0.75 4.36 3.86 2kfpA12 GLN 11 HB2 -0.05 0.10 0.13 -0.04 2.15 2.29 2kfpA12 GLN 11 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 2kfpA12 GLN 11 HG2 0.01 0.04 -0.11 -0.04 2.40 2.30 2kfpA12 GLN 11 HG3 -0.03 0.15 0.08 -0.04 2.39 2.55 2kfpA12 GLN 11 HE21 0.04 0.03 -0.15 -0.04 6.97 6.85 2kfpA12 GLN 11 HE22 0.03 -0.05 -0.07 -0.04 7.69 7.56 2kfpA12 LYS 12 H -0.17 0.48 -0.36 -0.55 8.42 7.81 2kfpA12 LYS 12 HA -0.13 0.01 0.44 -0.75 4.32 3.89 2kfpA12 LYS 12 HB2 -0.15 0.04 0.13 -0.04 1.87 1.85 2kfpA12 LYS 12 HB3 -0.33 0.10 0.17 -0.04 1.79 1.69 2kfpA12 LYS 12 HG2 -0.20 0.02 -0.19 -0.04 1.46 1.05 2kfpA12 LYS 12 HG3 -0.12 -0.04 0.04 -0.04 1.46 1.30 2kfpA12 LYS 12 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.50 2kfpA12 LYS 12 HD3 -0.18 0.00 -0.02 -0.04 1.68 1.44 2kfpA12 LYS 12 HE2 -0.11 0.01 -0.04 -0.04 2.99 2.81 2kfpA12 LYS 12 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.84 2kfpA12 LYS 13 H -0.37 0.42 -0.08 -0.55 8.42 7.84 2kfpA12 LYS 13 HA -0.35 0.10 0.64 -0.75 4.32 3.95 2kfpA12 LYS 13 HB2 -0.53 0.06 0.07 -0.04 1.87 1.43 2kfpA12 LYS 13 HB3 -0.68 -0.02 0.08 -0.04 1.79 1.12 2kfpA12 LYS 13 HG2 -0.40 -0.01 -0.02 -0.04 1.46 1.00 2kfpA12 LYS 13 HG3 -0.56 -0.01 -0.03 -0.04 1.46 0.82 2kfpA12 LYS 13 HD2 -0.62 0.01 -0.03 -0.04 1.69 1.01 2kfpA12 LYS 13 HD3 -0.44 -0.00 -0.01 -0.04 1.68 1.19 2kfpA12 LYS 13 HE2 -0.26 -0.01 -0.02 -0.04 2.99 2.66 2kfpA12 LYS 13 HE3 -0.29 -0.02 -0.02 -0.04 2.99 2.61 2kfpA12 TYR 14 H -0.14 0.22 -0.20 -0.55 8.29 7.62 2kfpA12 TYR 14 HA -0.10 0.15 0.78 -0.75 4.56 4.63 2kfpA12 TYR 14 HB2 -0.20 0.10 -0.03 -0.04 3.06 2.89 2kfpA12 TYR 14 HB3 -0.19 -0.10 -0.00 -0.04 2.98 2.65 2kfpA12 TYR 14 HD2 -0.12 0.01 -0.00 -0.04 7.15 7.00 2kfpA12 TYR 14 HE2 0.14 -0.00 -0.06 -0.04 6.85 6.88 2kfpA12 ASP 15 H -0.06 0.18 0.13 -0.55 8.40 8.10 2kfpA12 ASP 15 HA -0.04 -0.05 0.43 -0.75 4.63 4.22 2kfpA12 ASP 15 HB2 -0.03 -0.11 0.17 -0.04 2.71 2.69 2kfpA12 ASP 15 HB3 -0.06 0.09 -0.02 -0.04 2.70 2.67 2kfpA12 THR 16 H 0.00 -0.02 -0.66 -0.55 8.28 7.05 2kfpA12 THR 16 HA -0.01 0.11 0.80 -0.75 4.39 4.54 2kfpA12 THR 16 HB 0.05 -0.09 -0.09 -0.04 4.32 4.15 2kfpA12 THR 16 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 2kfpA12 LYS 17 H 0.02 0.11 0.14 -0.55 8.42 8.13 2kfpA12 LYS 17 HA 0.12 0.10 0.54 -0.75 4.32 4.32 2kfpA12 LYS 17 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.82 2kfpA12 LYS 17 HB3 -0.01 0.03 0.08 -0.04 1.79 1.84 2kfpA12 LYS 17 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.50 2kfpA12 LYS 17 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2kfpA12 LYS 17 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 2kfpA12 LYS 17 HD3 0.03 -0.02 -0.43 -0.04 1.68 1.22 2kfpA12 LYS 17 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2kfpA12 LYS 17 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 2kfpA12 PRO 18 HA -0.83 0.09 0.32 -0.51 4.44 3.50 2kfpA12 PRO 18 HB2 -0.25 0.07 -0.02 -0.04 2.28 2.04 2kfpA12 PRO 18 HB3 -0.37 -0.01 0.02 -0.04 2.02 1.62 2kfpA12 PRO 18 HG2 -0.08 0.04 0.06 -0.04 2.03 2.01 2kfpA12 PRO 18 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 2kfpA12 PRO 18 HD2 0.03 0.06 0.21 -0.04 3.68 3.93 2kfpA12 PRO 18 HD3 0.24 0.16 0.18 -0.04 3.65 4.19 2kfpA12 ASP 19 H -0.39 0.31 0.39 -0.55 8.40 8.17 2kfpA12 ASP 19 HA -0.27 0.15 0.90 -0.75 4.63 4.65 2kfpA12 ASP 19 HB2 -0.17 0.08 0.15 -0.04 2.71 2.73 2kfpA12 ASP 19 HB3 -0.11 -0.06 -0.02 -0.04 2.70 2.47 2kfpA12 HIS 20 H -0.03 0.16 0.03 -0.55 8.41 8.03 2kfpA12 HIS 20 HA 0.06 0.16 0.86 -0.75 4.63 4.95 2kfpA12 HIS 20 HB2 0.10 0.12 0.10 -0.04 3.26 3.55 2kfpA12 HIS 20 HB3 0.08 0.25 0.05 -0.04 3.20 3.54 2kfpA12 HIS 20 HD2 0.04 0.09 0.09 -0.04 6.97 7.14 2kfpA12 HIS 20 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2kfpA12 PRO 21 HA -0.22 0.05 0.32 -0.51 4.44 4.08 2kfpA12 PRO 21 HB2 -1.61 -0.02 -0.02 -0.04 2.28 0.59 2kfpA12 PRO 21 HB3 -0.60 0.02 0.04 -0.04 2.02 1.44 2kfpA12 PRO 21 HG2 -0.64 0.02 0.00 -0.04 2.03 1.38 2kfpA12 PRO 21 HG3 -0.29 0.04 -0.03 -0.04 2.03 1.71 2kfpA12 PRO 21 HD2 -0.02 0.09 0.11 -0.04 3.68 3.82 2kfpA12 PRO 21 HD3 -0.08 0.21 -0.37 -0.04 3.65 3.38 2kfpA12 TRP 22 H 0.04 0.11 -0.23 -0.55 7.97 7.34 2kfpA12 TRP 22 HA 0.02 0.10 0.69 -0.75 4.62 4.67 2kfpA12 TRP 22 HB2 0.05 0.06 0.04 -0.04 3.23 3.34 2kfpA12 TRP 22 HB3 0.18 -0.11 0.00 -0.04 3.23 3.26 2kfpA12 TRP 22 HD1 0.03 -0.01 -0.01 -0.04 7.22 7.18 2kfpA12 TRP 22 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.12 2kfpA12 TRP 22 HE3 -0.00 0.03 0.01 -0.04 7.59 7.59 2kfpA12 TRP 22 HZ2 -0.03 0.01 -0.04 -0.04 7.44 7.34 2kfpA12 TRP 22 HZ3 0.02 0.03 -0.03 -0.04 7.13 7.11 2kfpA12 TRP 22 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.06 2kfpA12 GLU 23 H 0.16 0.15 0.17 -0.55 8.60 8.53 2kfpA12 GLU 23 HA -0.07 0.24 0.54 -0.75 4.29 4.25 2kfpA12 GLU 23 HB2 -0.04 0.02 0.07 -0.04 2.09 2.09 2kfpA12 GLU 23 HB3 -0.04 0.08 0.07 -0.04 1.99 2.05 2kfpA12 GLU 23 HG2 0.07 -0.07 0.15 -0.04 2.34 2.45 2kfpA12 GLU 23 HG3 0.02 0.02 -0.14 -0.04 2.34 2.19 2kfpA12 LYS 24 H 0.18 0.02 -0.07 -0.55 8.42 8.00 2kfpA12 LYS 24 HA -0.18 0.13 0.47 -0.75 4.32 3.99 2kfpA12 LYS 24 HB2 0.09 -0.02 0.01 -0.04 1.87 1.91 2kfpA12 LYS 24 HB3 -0.45 0.03 0.11 -0.04 1.79 1.45 2kfpA12 LYS 24 HG2 -0.07 0.05 0.02 -0.04 1.46 1.42 2kfpA12 LYS 24 HG3 0.05 -0.09 0.04 -0.04 1.46 1.42 2kfpA12 LYS 24 HD2 0.12 -0.01 0.02 -0.04 1.69 1.77 2kfpA12 LYS 24 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2kfpA12 LYS 24 HE2 0.06 -0.02 0.01 -0.04 2.99 3.01 2kfpA12 LYS 24 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2kfpA12 PHE 25 H 0.18 0.09 -0.99 -0.55 8.34 7.07 2kfpA12 PHE 25 HA -0.14 0.17 0.76 -0.75 4.62 4.65 2kfpA12 PHE 25 HB2 -0.27 -0.00 0.07 -0.04 3.15 2.90 2kfpA12 PHE 25 HB3 -1.07 -0.03 0.09 -0.04 3.06 2.00 2kfpA12 PHE 25 HD2 -0.40 -0.08 -0.14 -0.04 7.28 6.62 2kfpA12 PHE 25 HE2 -0.20 -0.01 -0.05 -0.04 7.38 7.07 2kfpA12 PHE 25 HZ -0.19 -0.00 -0.04 -0.04 7.32 7.05 2kfpA12 PRO 26 HA 0.18 0.19 0.48 -0.51 4.44 4.78 2kfpA12 PRO 26 HB2 0.09 0.01 0.03 -0.04 2.28 2.37 2kfpA12 PRO 26 HB3 0.02 0.06 0.11 -0.04 2.02 2.18 2kfpA12 PRO 26 HG2 0.02 -0.01 -0.01 -0.04 2.03 1.99 2kfpA12 PRO 26 HG3 -0.02 0.06 0.03 -0.04 2.03 2.07 2kfpA12 PRO 26 HD2 -0.06 0.09 0.02 -0.04 3.68 3.68 2kfpA12 PRO 26 HD3 -0.07 0.30 -0.29 -0.04 3.65 3.55 2kfpA12 ASP 27 H 0.18 0.06 -0.38 -0.55 8.40 7.71 2kfpA12 ASP 27 HA 0.15 0.14 0.55 -0.75 4.63 4.72 2kfpA12 ASP 27 HB2 0.16 -0.03 0.10 -0.04 2.71 2.91 2kfpA12 ASP 27 HB3 0.12 -0.00 0.04 -0.04 2.70 2.82 2kfpA12 TYR 28 H 0.42 0.22 -0.52 -0.55 8.29 7.86 2kfpA12 TYR 28 HA 0.08 0.09 0.74 -0.75 4.56 4.73 2kfpA12 TYR 28 HB2 0.26 0.26 0.17 -0.04 3.06 3.72 2kfpA12 TYR 28 HB3 0.18 -0.01 -0.01 -0.04 2.98 3.10 2kfpA12 TYR 28 HD2 0.10 -0.09 -0.20 -0.04 7.15 6.92 2kfpA12 TYR 28 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.71 2kfpA12 ALA 29 H -0.02 0.51 0.34 -0.55 8.40 8.69 2kfpA12 ALA 29 HA -0.12 0.18 0.82 -0.75 4.34 4.47 2kfpA12 ALA 29 HB3 -0.09 -0.00 -0.01 -0.04 1.41 1.27 2kfpA12 VAL 30 H -0.32 0.22 0.31 -0.55 8.24 7.90 2kfpA12 VAL 30 HA -0.14 0.25 1.06 -0.75 4.13 4.55 2kfpA12 VAL 30 HB -0.10 0.04 0.15 -0.04 2.12 2.17 2kfpA12 VAL 30 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2kfpA12 VAL 30 HG23 0.10 0.02 -0.12 -0.04 0.95 0.90 2kfpA12 PHE 31 H 0.07 0.39 0.22 -0.55 8.34 8.47 2kfpA12 PHE 31 HA -0.09 0.21 0.81 -0.75 4.62 4.80 2kfpA12 PHE 31 HB2 -0.04 -0.03 0.00 -0.04 3.15 3.04 2kfpA12 PHE 31 HB3 -0.13 0.03 -0.11 -0.04 3.06 2.80 2kfpA12 PHE 31 HD2 0.04 0.05 -0.27 -0.04 7.28 7.06 2kfpA12 PHE 31 HE2 0.15 0.05 -0.18 -0.04 7.38 7.36 2kfpA12 PHE 31 HZ 0.12 -0.03 -0.10 -0.04 7.32 7.27 2kfpA12 ARG 32 H -0.13 0.27 0.08 -0.55 8.46 8.13 2kfpA12 ARG 32 HA -0.26 0.09 0.65 -0.75 4.34 4.06 2kfpA12 ARG 32 HB2 -2.21 0.01 -0.15 -0.04 1.90 -0.49 2kfpA12 ARG 32 HB3 -0.27 0.06 -0.21 -0.04 1.80 1.35 2kfpA12 ARG 32 HG2 -0.25 0.01 -0.10 -0.04 1.67 1.29 2kfpA12 ARG 32 HG3 -0.48 -0.02 0.06 -0.04 1.67 1.19 2kfpA12 ARG 32 HD2 -0.22 0.00 -0.06 -0.04 3.22 2.91 2kfpA12 ARG 32 HD3 -0.42 0.00 -0.09 -0.04 3.22 2.67 2kfpA12 HIS 33 H -0.10 0.18 -0.01 -0.55 8.41 7.93 2kfpA12 HIS 33 HA -0.23 0.18 0.87 -0.75 4.63 4.70 2kfpA12 HIS 33 HB2 -0.00 0.06 -0.01 -0.04 3.26 3.28 2kfpA12 HIS 33 HB3 0.09 -0.01 0.08 -0.04 3.20 3.31 2kfpA12 HIS 33 HD2 0.28 0.11 -0.03 -0.04 6.97 7.29 2kfpA12 HIS 33 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2kfpA12 SER 34 H -0.12 0.29 0.12 -0.55 8.46 8.21 2kfpA12 SER 34 HA -0.35 0.13 0.43 -0.75 4.49 3.95 2kfpA12 SER 34 HB2 -0.10 0.03 0.09 -0.04 3.95 3.93 2kfpA12 SER 34 HB3 -0.32 0.04 0.08 -0.04 3.93 3.69 2kfpA12 ASP 35 H -0.06 0.05 -0.34 -0.55 8.40 7.50 2kfpA12 ASP 35 HA -0.16 0.17 0.60 -0.75 4.63 4.49 2kfpA12 ASP 35 HB2 -0.72 0.02 -0.01 -0.04 2.71 1.96 2kfpA12 ASP 35 HB3 -0.26 0.03 0.09 -0.04 2.70 2.52 2kfpA12 ASN 36 H -0.04 0.21 -0.52 -0.55 8.53 7.62 2kfpA12 ASN 36 HA 0.11 0.22 0.72 -0.75 4.76 5.05 2kfpA12 ASN 36 HB2 -0.02 -0.08 -0.07 -0.04 2.88 2.67 2kfpA12 ASN 36 HB3 0.23 -0.01 -0.18 -0.04 2.79 2.79 2kfpA12 ASN 36 HD21 0.03 -0.19 -0.14 -0.04 7.03 6.68 2kfpA12 ASN 36 HD22 0.01 0.11 -0.31 -0.04 7.74 7.52 2kfpA12 ASP 37 H 0.25 0.07 -0.40 -0.55 8.40 7.77 2kfpA12 ASP 37 HA 0.36 -0.00 0.34 -0.75 4.63 4.58 2kfpA12 ASP 37 HB2 0.17 0.01 -0.17 -0.04 2.71 2.68 2kfpA12 ASP 37 HB3 0.14 0.14 0.09 -0.04 2.70 3.04 2kfpA12 LYS 38 H 0.12 0.81 0.46 -0.55 8.42 9.25 2kfpA12 LYS 38 HA -0.21 0.04 0.65 -0.75 4.32 4.04 2kfpA12 LYS 38 HB2 0.23 -0.04 0.08 -0.04 1.87 2.10 2kfpA12 LYS 38 HB3 0.09 -0.07 0.09 -0.04 1.79 1.86 2kfpA12 LYS 38 HG2 0.09 0.05 0.26 -0.04 1.46 1.81 2kfpA12 LYS 38 HG3 0.12 0.06 0.24 -0.04 1.46 1.84 2kfpA12 LYS 38 HD2 0.11 -0.05 0.06 -0.04 1.69 1.77 2kfpA12 LYS 38 HD3 0.07 -0.10 0.07 -0.04 1.68 1.68 2kfpA12 LYS 38 HE2 0.03 -0.04 0.10 -0.04 2.99 3.04 2kfpA12 LYS 38 HE3 0.05 0.23 0.17 -0.04 2.99 3.39 2kfpA12 TRP 39 H -0.92 0.32 0.05 -0.55 7.97 6.88 2kfpA12 TRP 39 HA -0.03 0.21 0.82 -0.75 4.62 4.87 2kfpA12 TRP 39 HB2 -0.07 -0.08 0.05 -0.04 3.23 3.08 2kfpA12 TRP 39 HB3 -0.04 0.15 -0.11 -0.04 3.23 3.19 2kfpA12 TRP 39 HD1 -0.22 0.09 -0.29 -0.04 7.22 6.76 2kfpA12 TRP 39 HE1 -0.17 -0.01 -0.07 -0.04 10.20 9.91 2kfpA12 TRP 39 HE3 -0.05 -0.02 -0.21 -0.04 7.59 7.27 2kfpA12 TRP 39 HZ2 -0.08 -0.03 -0.04 -0.04 7.44 7.24 2kfpA12 TRP 39 HZ3 -0.03 -0.05 0.09 -0.04 7.13 7.10 2kfpA12 TRP 39 HH2 -0.04 -0.03 0.00 -0.04 7.19 7.08 2kfpA12 TYR 40 H 0.22 0.25 0.06 -0.55 8.29 8.26 2kfpA12 TYR 40 HA -0.01 0.06 0.60 -0.75 4.56 4.46 2kfpA12 TYR 40 HB2 0.06 0.02 -0.05 -0.04 3.06 3.04 2kfpA12 TYR 40 HB3 -0.51 -0.07 -0.08 -0.04 2.98 2.28 2kfpA12 TYR 40 HD2 -0.18 -0.02 -0.24 -0.04 7.15 6.67 2kfpA12 TYR 40 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.66 2kfpA12 ALA 41 H 0.09 0.20 0.03 -0.55 8.40 8.18 2kfpA12 ALA 41 HA 0.12 0.14 0.68 -0.75 4.34 4.53 2kfpA12 ALA 41 HB3 0.26 0.08 0.04 -0.04 1.41 1.75 2kfpA12 LEU 42 H 0.00 0.16 0.18 -0.55 8.37 8.17 2kfpA12 LEU 42 HA 0.00 0.22 1.02 -0.75 4.35 4.84 2kfpA12 LEU 42 HB2 -0.11 -0.07 0.13 -0.04 1.64 1.55 2kfpA12 LEU 42 HB3 -0.08 0.03 -0.06 -0.04 1.64 1.50 2kfpA12 LEU 42 HG -0.16 -0.01 -0.06 -0.04 1.64 1.37 2kfpA12 LEU 42 HD13 0.07 0.02 -0.00 -0.04 0.93 0.98 2kfpA12 LEU 42 HD23 -0.11 0.05 -0.30 -0.04 0.89 0.49 2kfpA12 LEU 43 H -0.05 0.44 0.31 -0.55 8.37 8.53 2kfpA12 LEU 43 HA -0.16 0.26 1.09 -0.75 4.35 4.79 2kfpA12 LEU 43 HB2 0.01 -0.03 -0.12 -0.04 1.64 1.46 2kfpA12 LEU 43 HB3 0.02 0.05 0.21 -0.04 1.64 1.88 2kfpA12 LEU 43 HG -0.23 0.08 0.10 -0.04 1.64 1.55 2kfpA12 LEU 43 HD13 -0.41 -0.02 -0.05 -0.04 0.93 0.41 2kfpA12 LEU 43 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 2kfpA12 MET 44 H -0.19 0.53 0.34 -0.55 8.47 8.61 2kfpA12 MET 44 HA -0.33 0.14 0.62 -0.75 4.52 4.20 2kfpA12 MET 44 HB2 -0.99 0.03 -0.04 -0.04 2.15 1.10 2kfpA12 MET 44 HB3 -1.43 0.07 0.02 -0.04 2.03 0.65 2kfpA12 MET 44 HG2 -0.29 -0.10 -0.42 -0.04 2.63 1.77 2kfpA12 MET 44 HG3 -0.23 0.01 -0.17 -0.04 2.56 2.14 2kfpA12 MET 44 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 2kfpA12 ASP 45 H -0.13 0.19 0.13 -0.55 8.40 8.03 2kfpA12 ASP 45 HA -0.04 0.32 1.01 -0.75 4.63 5.16 2kfpA12 ASP 45 HB2 0.01 -0.02 -0.10 -0.04 2.71 2.56 2kfpA12 ASP 45 HB3 -0.00 -0.04 -0.04 -0.04 2.70 2.58 2kfpA12 ILE 46 H -0.02 0.43 0.27 -0.55 8.25 8.37 2kfpA12 ILE 46 HA 0.02 0.20 0.92 -0.75 4.18 4.56 2kfpA12 ILE 46 HB -0.05 0.02 0.02 -0.04 1.89 1.84 2kfpA12 ILE 46 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 2kfpA12 ILE 46 HG13 -0.03 0.07 -0.15 -0.04 1.21 1.06 2kfpA12 ILE 46 HG23 0.00 0.01 -0.26 -0.04 0.93 0.64 2kfpA12 ILE 46 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.75 2kfpA12 PRO 47 HA -0.02 0.12 0.12 -0.51 4.44 4.15 2kfpA12 PRO 47 HB2 -0.05 -0.12 0.06 -0.04 2.28 2.13 2kfpA12 PRO 47 HB3 -0.03 0.10 0.08 -0.04 2.02 2.13 2kfpA12 PRO 47 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 2kfpA12 PRO 47 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2kfpA12 PRO 47 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 2kfpA12 PRO 47 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 2kfpA12 ALA 48 H -0.03 0.62 0.11 -0.55 8.40 8.55 2kfpA12 ALA 48 HA -0.07 0.03 0.43 -0.75 4.34 3.98 2kfpA12 ALA 48 HB3 -0.04 0.05 0.02 -0.04 1.41 1.40 2kfpA12 GLU 49 H -0.05 0.06 -0.19 -0.55 8.60 7.88 2kfpA12 GLU 49 HA -0.07 0.25 0.39 -0.75 4.29 4.11 2kfpA12 GLU 49 HB2 -0.05 -0.00 -0.04 -0.04 2.09 1.96 2kfpA12 GLU 49 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.86 2kfpA12 GLU 49 HG2 -0.04 -0.05 0.07 -0.04 2.34 2.28 2kfpA12 GLU 49 HG3 -0.06 0.02 -0.11 -0.04 2.34 2.15 2kfpA12 LYS 50 H -0.08 0.27 -0.42 -0.55 8.42 7.63 2kfpA12 LYS 50 HA -0.10 0.05 0.37 -0.75 4.32 3.89 2kfpA12 LYS 50 HB2 -0.10 0.20 -0.00 -0.04 1.87 1.92 2kfpA12 LYS 50 HB3 -0.18 -0.02 -0.03 -0.04 1.79 1.52 2kfpA12 LYS 50 HG2 -0.09 -0.10 -0.00 -0.04 1.46 1.22 2kfpA12 LYS 50 HG3 -0.13 -0.03 0.01 -0.04 1.46 1.28 2kfpA12 LYS 50 HD2 -0.25 0.01 0.00 -0.04 1.69 1.41 2kfpA12 LYS 50 HD3 -0.12 0.01 -0.04 -0.04 1.68 1.49 2kfpA12 LYS 50 HE2 -0.12 0.00 -0.02 -0.04 2.99 2.81 2kfpA12 LYS 50 HE3 -0.09 -0.03 -0.01 -0.04 2.99 2.83 2kfpA12 ILE 51 H -0.15 0.24 -0.34 -0.55 8.25 7.45 2kfpA12 ILE 51 HA -0.17 0.16 0.53 -0.75 4.18 3.96 2kfpA12 ILE 51 HB -0.80 -0.00 0.09 -0.04 1.89 1.14 2kfpA12 ILE 51 HG12 -0.16 0.01 0.11 -0.04 1.49 1.41 2kfpA12 ILE 51 HG13 -0.36 -0.09 -0.01 -0.04 1.21 0.71 2kfpA12 ILE 51 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 2kfpA12 ILE 51 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.70 2kfpA12 GLY 52 H -0.17 0.29 -0.80 -0.55 8.43 7.20 2kfpA12 GLY 52 HA2 -0.08 0.02 0.23 -0.51 4.01 3.67 2kfpA12 GLY 52 HA3 -0.13 0.13 0.64 -0.51 4.01 4.14 2kfpA12 ILE 53 H -0.26 0.20 -0.26 -0.55 8.25 7.38 2kfpA12 ILE 53 HA -0.04 0.04 0.51 -0.75 4.18 3.94 2kfpA12 ILE 53 HB -0.11 0.08 0.06 -0.04 1.89 1.88 2kfpA12 ILE 53 HG12 0.04 -0.00 -0.07 -0.04 1.49 1.42 2kfpA12 ILE 53 HG13 -0.30 0.06 -0.16 -0.04 1.21 0.77 2kfpA12 ILE 53 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.58 2kfpA12 ILE 53 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 2kfpA12 ASN 54 H -0.01 0.16 0.12 -0.55 8.53 8.25 2kfpA12 ASN 54 HA -0.02 0.03 0.32 -0.75 4.76 4.33 2kfpA12 ASN 54 HB2 -0.00 0.06 0.15 -0.04 2.88 3.04 2kfpA12 ASN 54 HB3 -0.00 -0.02 0.22 -0.04 2.79 2.95 2kfpA12 ASN 54 HD21 -0.00 0.00 0.04 -0.04 7.03 7.03 2kfpA12 ASN 54 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 2kfpA12 GLY 55 H -0.03 0.41 0.26 -0.55 8.43 8.52 2kfpA12 GLY 55 HA2 -0.01 0.01 0.44 -0.51 4.01 3.93 2kfpA12 GLY 55 HA3 -0.02 0.07 0.26 -0.51 4.01 3.81 2kfpA12 ASP 56 H -0.01 0.21 0.13 -0.55 8.40 8.18 2kfpA12 ASP 56 HA -0.02 0.09 0.74 -0.75 4.63 4.68 2kfpA12 ASP 56 HB2 -0.01 0.02 0.08 -0.04 2.71 2.75 2kfpA12 ASP 56 HB3 -0.01 0.03 0.16 -0.04 2.70 2.83 2kfpA12 LYS 57 H -0.01 -0.01 -0.29 -0.55 8.42 7.56 2kfpA12 LYS 57 HA -0.00 0.08 0.49 -0.75 4.32 4.13 2kfpA12 LYS 57 HB2 -0.00 0.11 0.03 -0.04 1.87 1.96 2kfpA12 LYS 57 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.80 2kfpA12 LYS 57 HG2 -0.01 -0.14 -0.03 -0.04 1.46 1.24 2kfpA12 LYS 57 HG3 -0.01 0.05 -0.23 -0.04 1.46 1.23 2kfpA12 LYS 57 HD2 0.00 0.06 -0.05 -0.04 1.69 1.66 2kfpA12 LYS 57 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2kfpA12 LYS 57 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 2kfpA12 LYS 57 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 2kfpA12 ARG 58 H 0.00 0.11 0.15 -0.55 8.46 8.17 2kfpA12 ARG 58 HA -0.00 0.06 0.28 -0.75 4.34 3.92 2kfpA12 ARG 58 HB2 0.01 -0.03 0.07 -0.04 1.90 1.91 2kfpA12 ARG 58 HB3 0.01 0.03 -0.17 -0.04 1.80 1.64 2kfpA12 ARG 58 HG2 0.01 0.02 -0.15 -0.04 1.67 1.51 2kfpA12 ARG 58 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 2kfpA12 ARG 58 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 2kfpA12 ARG 58 HD3 0.04 0.04 -0.06 -0.04 3.22 3.21 2kfpA12 VAL 59 H -0.01 0.45 0.12 -0.55 8.24 8.25 2kfpA12 VAL 59 HA -0.00 0.13 0.81 -0.75 4.13 4.32 2kfpA12 VAL 59 HB 0.00 -0.05 0.06 -0.04 2.12 2.10 2kfpA12 VAL 59 HG13 -0.00 0.03 -0.27 -0.04 0.97 0.68 2kfpA12 VAL 59 HG23 -0.02 0.05 -0.08 -0.04 0.95 0.86 2kfpA12 ASP 60 H -0.01 0.11 0.19 -0.55 8.40 8.14 2kfpA12 ASP 60 HA -0.04 0.16 0.74 -0.75 4.63 4.73 2kfpA12 ASP 60 HB2 -0.02 -0.05 0.18 -0.04 2.71 2.78 2kfpA12 ASP 60 HB3 -0.05 0.07 0.02 -0.04 2.70 2.69 2kfpA12 VAL 61 H -0.08 0.47 0.42 -0.55 8.24 8.50 2kfpA12 VAL 61 HA -0.03 0.29 1.06 -0.75 4.13 4.70 2kfpA12 VAL 61 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 2kfpA12 VAL 61 HG13 0.01 0.00 -0.26 -0.04 0.97 0.68 2kfpA12 VAL 61 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90 2kfpA12 ILE 62 H -0.04 0.39 0.38 -0.55 8.25 8.43 2kfpA12 ILE 62 HA -0.13 0.33 1.04 -0.75 4.18 4.67 2kfpA12 ILE 62 HB -0.21 0.08 0.09 -0.04 1.89 1.81 2kfpA12 ILE 62 HG12 -0.10 -0.04 0.03 -0.04 1.49 1.34 2kfpA12 ILE 62 HG13 -0.02 0.02 -0.03 -0.04 1.21 1.15 2kfpA12 ILE 62 HG23 -0.61 -0.04 -0.17 -0.04 0.93 0.07 2kfpA12 ILE 62 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 2kfpA12 ASP 63 H -0.03 0.36 0.33 -0.55 8.40 8.51 2kfpA12 ASP 63 HA 0.06 0.26 0.63 -0.75 4.63 4.83 2kfpA12 ASP 63 HB2 -0.05 -0.24 0.19 -0.04 2.71 2.57 2kfpA12 ASP 63 HB3 -0.03 0.03 -0.07 -0.04 2.70 2.59 2kfpA12 LEU 64 H 0.13 0.29 0.34 -0.55 8.37 8.59 2kfpA12 LEU 64 HA 0.14 0.13 0.92 -0.75 4.35 4.79 2kfpA12 LEU 64 HB2 0.09 0.03 -0.11 -0.04 1.64 1.61 2kfpA12 LEU 64 HB3 0.10 -0.01 0.01 -0.04 1.64 1.69 2kfpA12 LEU 64 HG 0.08 -0.04 -0.12 -0.04 1.64 1.52 2kfpA12 LEU 64 HD13 0.11 -0.05 -0.15 -0.04 0.93 0.80 2kfpA12 LEU 64 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.92 2kfpA12 LYS 65 H 0.18 0.14 0.15 -0.55 8.42 8.33 2kfpA12 LYS 65 HA 0.28 0.35 0.74 -0.75 4.32 4.94 2kfpA12 LYS 65 HB2 0.29 -0.02 0.08 -0.04 1.87 2.18 2kfpA12 LYS 65 HB3 0.18 -0.03 0.17 -0.04 1.79 2.08 2kfpA12 LYS 65 HG2 0.12 -0.01 -0.21 -0.04 1.46 1.32 2kfpA12 LYS 65 HG3 0.22 0.03 0.04 -0.04 1.46 1.71 2kfpA12 LYS 65 HD2 0.21 0.03 -0.03 -0.04 1.69 1.85 2kfpA12 LYS 65 HD3 0.16 -0.01 -0.07 -0.04 1.68 1.72 2kfpA12 LYS 65 HE2 0.44 -0.04 -0.09 -0.04 2.99 3.26 2kfpA12 LYS 65 HE3 0.40 0.10 -0.12 -0.04 2.99 3.33 2kfpA12 VAL 66 H 0.05 0.55 0.33 -0.55 8.24 8.63 2kfpA12 VAL 66 HA 0.03 0.10 0.73 -0.75 4.13 4.24 2kfpA12 VAL 66 HB -0.00 -0.15 -0.18 -0.04 2.12 1.74 2kfpA12 VAL 66 HG13 0.05 0.04 -0.34 -0.04 0.97 0.67 2kfpA12 VAL 66 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.76 2kfpA12 GLN 67 H -0.02 0.08 0.12 -0.55 8.47 8.10 2kfpA12 GLN 67 HA -0.10 0.26 0.66 -0.75 4.36 4.43 2kfpA12 GLN 67 HB2 -0.03 -0.12 0.18 -0.04 2.15 2.14 2kfpA12 GLN 67 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.03 2kfpA12 GLN 67 HG2 -0.02 0.10 0.01 -0.04 2.40 2.44 2kfpA12 GLN 67 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 2kfpA12 GLN 67 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 2kfpA12 GLN 67 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2kfpA12 PRO 68 HA -0.15 0.12 0.31 -0.51 4.44 4.22 2kfpA12 PRO 68 HB2 -0.08 0.01 -0.01 -0.04 2.28 2.16 2kfpA12 PRO 68 HB3 -0.12 0.05 0.10 -0.04 2.02 2.02 2kfpA12 PRO 68 HG2 -0.11 0.05 0.09 -0.04 2.03 2.02 2kfpA12 PRO 68 HG3 -0.23 0.07 0.09 -0.04 2.03 1.91 2kfpA12 PRO 68 HD2 -0.10 0.08 0.23 -0.04 3.68 3.85 2kfpA12 PRO 68 HD3 -0.23 0.26 0.23 -0.04 3.65 3.87 2kfpA12 GLU 69 H -0.06 0.01 -0.59 -0.55 8.60 7.42 2kfpA12 GLU 69 HA -0.04 0.18 0.73 -0.75 4.29 4.41 2kfpA12 GLU 69 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 2kfpA12 GLU 69 HB3 -0.02 0.03 0.02 -0.04 1.99 1.99 2kfpA12 GLU 69 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.30 2kfpA12 GLU 69 HG3 -0.03 0.05 -0.07 -0.04 2.34 2.25 2kfpA12 LEU 70 H -0.04 0.09 -0.04 -0.55 8.37 7.83 2kfpA12 LEU 70 HA -0.01 0.11 0.64 -0.75 4.35 4.33 2kfpA12 LEU 70 HB2 -0.01 -0.18 0.19 -0.04 1.64 1.60 2kfpA12 LEU 70 HB3 -0.00 0.05 0.17 -0.04 1.64 1.82 2kfpA12 LEU 70 HG -0.01 -0.10 0.02 -0.04 1.64 1.50 2kfpA12 LEU 70 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 2kfpA12 LEU 70 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2kfpA12 VAL 71 H -0.04 0.30 -0.46 -0.55 8.24 7.48 2kfpA12 VAL 71 HA -0.02 0.09 0.35 -0.75 4.13 3.80 2kfpA12 VAL 71 HB -0.07 0.13 -0.09 -0.04 2.12 2.04 2kfpA12 VAL 71 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.77 2kfpA12 VAL 71 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.76 2kfpA12 GLY 72 H -0.03 0.19 -0.25 -0.55 8.43 7.80 2kfpA12 GLY 72 HA2 -0.02 0.10 0.33 -0.51 4.01 3.91 2kfpA12 GLY 72 HA3 -0.02 0.05 0.24 -0.51 4.01 3.77 2kfpA12 SER 73 H -0.02 0.12 -0.36 -0.55 8.46 7.65 2kfpA12 SER 73 HA -0.01 0.05 0.37 -0.75 4.49 4.15 2kfpA12 SER 73 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2kfpA12 SER 73 HB3 -0.01 0.03 0.15 -0.04 3.93 4.07 2kfpA12 LEU 74 H -0.01 0.48 -0.10 -0.55 8.37 8.20 2kfpA12 LEU 74 HA 0.00 0.01 0.44 -0.75 4.35 4.04 2kfpA12 LEU 74 HB2 0.01 -0.06 0.08 -0.04 1.64 1.63 2kfpA12 LEU 74 HB3 0.01 0.08 0.12 -0.04 1.64 1.80 2kfpA12 LEU 74 HG 0.01 0.00 -0.08 -0.04 1.64 1.53 2kfpA12 LEU 74 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2kfpA12 LEU 74 HD23 0.03 0.02 -0.29 -0.04 0.89 0.60 2kfpA12 ARG 75 H -0.01 0.59 -0.14 -0.55 8.46 8.35 2kfpA12 ARG 75 HA -0.02 0.04 0.29 -0.75 4.34 3.90 2kfpA12 ARG 75 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 2kfpA12 ARG 75 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 2kfpA12 ARG 75 HG2 -0.03 0.02 -0.14 -0.04 1.67 1.48 2kfpA12 ARG 75 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 2kfpA12 ARG 75 HD2 -0.01 -0.05 -0.11 -0.04 3.22 3.01 2kfpA12 ARG 75 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2kfpA12 LYS 76 H -0.02 0.34 -0.55 -0.55 8.42 7.64 2kfpA12 LYS 76 HA -0.03 -0.04 0.40 -0.75 4.32 3.89 2kfpA12 LYS 76 HB2 -0.02 -0.10 0.10 -0.04 1.87 1.80 2kfpA12 LYS 76 HB3 -0.02 0.17 0.21 -0.04 1.79 2.12 2kfpA12 LYS 76 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.34 2kfpA12 LYS 76 HG3 -0.02 -0.11 -0.01 -0.04 1.46 1.28 2kfpA12 LYS 76 HD2 -0.02 0.20 -0.29 -0.04 1.69 1.54 2kfpA12 LYS 76 HD3 -0.01 -0.11 -0.16 -0.04 1.68 1.36 2kfpA12 LYS 76 HE2 -0.01 -0.09 -0.02 -0.04 2.99 2.83 2kfpA12 LYS 76 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 2kfpA12 LYS 77 H -0.02 0.27 -0.39 -0.55 8.42 7.72 2kfpA12 LYS 77 HA -0.02 -0.07 0.40 -0.75 4.32 3.87 2kfpA12 LYS 77 HB2 -0.02 0.19 0.20 -0.04 1.87 2.21 2kfpA12 LYS 77 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.70 2kfpA12 LYS 77 HG2 -0.01 0.21 0.16 -0.04 1.46 1.78 2kfpA12 LYS 77 HG3 -0.00 -0.11 0.08 -0.04 1.46 1.39 2kfpA12 LYS 77 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 2kfpA12 LYS 77 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.58 2kfpA12 LYS 77 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 2kfpA12 LYS 77 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2kfpA12 PRO 78 HA -0.11 0.08 0.39 -0.51 4.44 4.29 2kfpA12 PRO 78 HB2 -0.03 -0.04 0.02 -0.04 2.28 2.19 2kfpA12 PRO 78 HB3 -0.05 -0.02 0.13 -0.04 2.02 2.05 2kfpA12 PRO 78 HG2 -0.02 -0.05 0.11 -0.04 2.03 2.03 2kfpA12 PRO 78 HG3 -0.03 0.07 0.15 -0.04 2.03 2.18 2kfpA12 PRO 78 HD2 -0.02 -0.02 0.23 -0.04 3.68 3.82 2kfpA12 PRO 78 HD3 -0.03 0.32 0.34 -0.04 3.65 4.24 2kfpA12 GLY 79 H -0.19 0.17 0.15 -0.55 8.43 8.01 2kfpA12 GLY 79 HA2 0.01 -0.05 0.39 -0.51 4.01 3.84 2kfpA12 GLY 79 HA3 -0.01 0.10 0.73 -0.51 4.01 4.32 2kfpA12 ILE 80 H -0.16 0.35 -0.31 -0.55 8.25 7.59 2kfpA12 ILE 80 HA 0.02 -0.07 1.02 -0.75 4.18 4.38 2kfpA12 ILE 80 HB -0.06 0.29 0.12 -0.04 1.89 2.20 2kfpA12 ILE 80 HG12 0.01 -0.16 -0.09 -0.04 1.49 1.21 2kfpA12 ILE 80 HG13 -0.02 0.03 -0.25 -0.04 1.21 0.92 2kfpA12 ILE 80 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 2kfpA12 ILE 80 HD13 0.00 0.05 -0.05 -0.04 0.88 0.84 2kfpA12 TYR 81 H 0.18 0.17 0.20 -0.55 8.29 8.29 2kfpA12 TYR 81 HA 0.03 0.19 0.85 -0.75 4.56 4.87 2kfpA12 TYR 81 HB2 0.04 -0.13 0.07 -0.04 3.06 3.00 2kfpA12 TYR 81 HB3 0.05 0.10 0.06 -0.04 2.98 3.15 2kfpA12 TYR 81 HD2 0.02 -0.02 -0.02 -0.04 7.15 7.09 2kfpA12 TYR 81 HE2 0.01 -0.07 -0.04 -0.04 6.85 6.71 2kfpA12 PRO 82 HA 0.08 0.03 0.50 -0.51 4.44 4.53 2kfpA12 PRO 82 HB2 0.07 0.10 -0.01 -0.04 2.28 2.41 2kfpA12 PRO 82 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2kfpA12 PRO 82 HG2 0.12 0.02 0.04 -0.04 2.03 2.17 2kfpA12 PRO 82 HG3 0.07 0.02 0.06 -0.04 2.03 2.15 2kfpA12 PRO 82 HD2 0.28 0.09 0.23 -0.04 3.68 4.25 2kfpA12 PRO 82 HD3 0.06 0.22 0.22 -0.04 3.65 4.10 2kfpA12 ALA 83 H 0.08 0.23 0.29 -0.55 8.40 8.45 2kfpA12 ALA 83 HA 0.08 0.01 0.45 -0.75 4.34 4.13 2kfpA12 ALA 83 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 2kfpA12 TYR 84 H -0.05 0.08 0.15 -0.55 8.29 7.91 2kfpA12 TYR 84 HA 0.05 0.18 0.55 -0.75 4.56 4.59 2kfpA12 TYR 84 HB2 0.03 -0.02 0.10 -0.04 3.06 3.14 2kfpA12 TYR 84 HB3 0.03 0.11 0.06 -0.04 2.98 3.14 2kfpA12 TYR 84 HD2 0.05 0.04 -0.12 -0.04 7.15 7.07 2kfpA12 TYR 84 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 2kfpA12 HIS 85 H -0.31 -0.08 -0.29 -0.55 8.41 7.18 2kfpA12 HIS 85 HA -0.06 0.13 0.63 -0.75 4.63 4.57 2kfpA12 HIS 85 HB2 -0.48 -0.03 0.01 -0.04 3.26 2.72 2kfpA12 HIS 85 HB3 -0.08 0.03 -0.02 -0.04 3.20 3.09 2kfpA12 HIS 85 HD2 0.31 0.05 -0.12 -0.04 6.97 7.16 2kfpA12 HIS 85 HE1 0.06 0.03 0.00 -0.04 7.75 7.80 2kfpA12 MET 86 H -1.51 0.04 0.08 -0.55 8.47 6.53 2kfpA12 MET 86 HA -0.17 0.12 0.23 -0.75 4.52 3.95 2kfpA12 MET 86 HB2 -0.14 -0.01 0.05 -0.04 2.15 2.01 2kfpA12 MET 86 HB3 -0.13 -0.11 0.16 -0.04 2.03 1.92 2kfpA12 MET 86 HG2 -0.19 0.06 0.05 -0.04 2.63 2.50 2kfpA12 MET 86 HG3 -0.58 -0.02 0.09 -0.04 2.56 2.01 2kfpA12 MET 86 HE3 0.11 -0.00 0.01 -0.04 2.10 2.17 2kfpA12 ASN 87 H -0.13 0.12 0.09 -0.55 8.53 8.06 2kfpA12 ASN 87 HA -0.18 0.03 0.43 -0.75 4.76 4.29 2kfpA12 ASN 87 HB2 -0.52 0.16 -0.12 -0.04 2.88 2.36 2kfpA12 ASN 87 HB3 -0.63 -0.16 0.07 -0.04 2.79 2.02 2kfpA12 ASN 87 HD21 -2.55 0.02 -0.10 -0.04 7.03 4.36 2kfpA12 ASN 87 HD22 -0.65 0.04 -0.06 -0.04 7.74 7.03 2kfpA12 LYS 88 H -0.08 0.39 0.41 -0.55 8.42 8.58 2kfpA12 LYS 88 HA 0.03 0.06 0.48 -0.75 4.32 4.13 2kfpA12 LYS 88 HB2 -0.02 0.07 -0.37 -0.04 1.87 1.51 2kfpA12 LYS 88 HB3 -0.03 0.04 0.20 -0.04 1.79 1.96 2kfpA12 LYS 88 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2kfpA12 LYS 88 HG3 0.03 0.19 0.11 -0.04 1.46 1.76 2kfpA12 LYS 88 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 2kfpA12 LYS 88 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.59 2kfpA12 LYS 88 HE2 0.03 0.31 -0.03 -0.04 2.99 3.26 2kfpA12 LYS 88 HE3 -0.00 -0.07 -0.12 -0.04 2.99 2.76 2kfpA12 GLU 89 H -0.09 0.76 -0.50 -0.55 8.60 8.23 2kfpA12 GLU 89 HA -0.09 0.09 0.38 -0.75 4.29 3.91 2kfpA12 GLU 89 HB2 -0.15 -0.10 0.07 -0.04 2.09 1.87 2kfpA12 GLU 89 HB3 -0.21 -0.03 -0.02 -0.04 1.99 1.69 2kfpA12 GLU 89 HG2 -0.07 0.16 0.13 -0.04 2.34 2.52 2kfpA12 GLU 89 HG3 -0.08 -0.04 0.06 -0.04 2.34 2.23 2kfpA12 HIS 90 H -0.16 -0.04 -0.23 -0.55 8.41 7.43 2kfpA12 HIS 90 HA -0.25 0.19 0.45 -0.75 4.63 4.26 2kfpA12 HIS 90 HB2 -1.35 -0.12 0.03 -0.04 3.26 1.79 2kfpA12 HIS 90 HB3 -0.92 0.04 -0.05 -0.04 3.20 2.23 2kfpA12 HIS 90 HD2 -0.23 0.05 0.00 -0.04 6.97 6.74 2kfpA12 HIS 90 HE1 -0.20 -0.00 0.01 -0.04 7.75 7.52 2kfpA12 TRP 91 H -0.30 -0.08 -0.27 -0.55 7.97 6.77 2kfpA12 TRP 91 HA 0.01 0.31 0.78 -0.75 4.62 4.97 2kfpA12 TRP 91 HB2 -0.02 -0.05 -0.03 -0.04 3.23 3.09 2kfpA12 TRP 91 HB3 -0.00 -0.04 -0.07 -0.04 3.23 3.07 2kfpA12 TRP 91 HD1 -0.02 0.19 -0.39 -0.04 7.22 6.96 2kfpA12 TRP 91 HE1 -0.66 0.07 -0.18 -0.04 10.20 9.39 2kfpA12 TRP 91 HE3 -0.02 0.02 -0.10 -0.04 7.59 7.45 2kfpA12 TRP 91 HZ2 -1.21 0.06 -0.09 -0.04 7.44 6.16 2kfpA12 TRP 91 HZ3 0.06 -0.03 -0.13 -0.04 7.13 6.99 2kfpA12 TRP 91 HH2 -0.12 0.01 -0.07 -0.04 7.19 6.97 2kfpA12 ILE 92 H 0.21 0.21 0.26 -0.55 8.25 8.39 2kfpA12 ILE 92 HA 0.11 0.02 0.93 -0.75 4.18 4.49 2kfpA12 ILE 92 HB 0.08 -0.03 0.00 -0.04 1.89 1.90 2kfpA12 ILE 92 HG12 0.06 -0.01 -0.70 -0.04 1.49 0.80 2kfpA12 ILE 92 HG13 0.03 -0.06 -0.16 -0.04 1.21 0.99 2kfpA12 ILE 92 HG23 0.05 0.01 -0.22 -0.04 0.93 0.73 2kfpA12 ILE 92 HD13 0.02 -0.03 0.00 -0.04 0.88 0.84 2kfpA12 THR 93 H 0.10 0.22 0.15 -0.55 8.28 8.20 2kfpA12 THR 93 HA 0.07 0.04 0.58 -0.75 4.39 4.33 2kfpA12 THR 93 HB 0.15 0.23 -0.03 -0.04 4.32 4.63 2kfpA12 THR 93 HG23 0.09 -0.02 -0.16 -0.04 1.22 1.09 2kfpA12 VAL 94 H 0.05 0.34 0.34 -0.55 8.24 8.42 2kfpA12 VAL 94 HA 0.06 0.16 0.96 -0.75 4.13 4.55 2kfpA12 VAL 94 HB 0.03 0.01 0.15 -0.04 2.12 2.26 2kfpA12 VAL 94 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 2kfpA12 VAL 94 HG23 0.05 0.02 -0.22 -0.04 0.95 0.76 2kfpA12 LEU 95 H 0.08 0.43 0.24 -0.55 8.37 8.58 2kfpA12 LEU 95 HA 0.05 0.12 0.80 -0.75 4.35 4.56 2kfpA12 LEU 95 HB2 0.18 0.04 0.16 -0.04 1.64 1.97 2kfpA12 LEU 95 HB3 0.10 0.09 0.35 -0.04 1.64 2.14 2kfpA12 LEU 95 HG 0.05 -0.20 -0.24 -0.04 1.64 1.20 2kfpA12 LEU 95 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2kfpA12 LEU 95 HD23 0.10 0.01 -0.05 -0.04 0.89 0.90 2kfpA12 LEU 96 H 0.00 0.48 0.34 -0.55 8.37 8.64 2kfpA12 LEU 96 HA 0.02 0.10 0.41 -0.75 4.35 4.13 2kfpA12 LEU 96 HB2 -0.02 -0.07 0.10 -0.04 1.64 1.62 2kfpA12 LEU 96 HB3 0.00 0.16 -0.01 -0.04 1.64 1.75 2kfpA12 LEU 96 HG -0.04 0.05 -0.06 -0.04 1.64 1.55 2kfpA12 LEU 96 HD13 -0.14 -0.03 -0.20 -0.04 0.93 0.51 2kfpA12 LEU 96 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 2kfpA12 ASN 97 H 0.01 0.12 0.01 -0.55 8.53 8.13 2kfpA12 ASN 97 HA 0.02 0.14 0.52 -0.75 4.76 4.69 2kfpA12 ASN 97 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 2kfpA12 ASN 97 HB3 0.01 0.03 0.19 -0.04 2.79 2.98 2kfpA12 ASN 97 HD21 0.01 -0.09 0.05 -0.04 7.03 6.95 2kfpA12 ASN 97 HD22 0.01 0.22 -0.07 -0.04 7.74 7.86 2kfpA12 GLY 98 H 0.03 0.16 -1.19 -0.55 8.43 6.89 2kfpA12 GLY 98 HA2 0.04 0.05 0.53 -0.51 4.01 4.12 2kfpA12 GLY 98 HA3 0.05 0.06 0.38 -0.51 4.01 3.98 2kfpA12 PRO 99 HA 0.02 0.11 0.44 -0.51 4.44 4.49 2kfpA12 PRO 99 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 2kfpA12 PRO 99 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2kfpA12 PRO 99 HG2 0.01 0.14 -0.10 -0.04 2.03 2.04 2kfpA12 PRO 99 HG3 0.02 -0.01 -0.01 -0.04 2.03 1.99 2kfpA12 PRO 99 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 2kfpA12 PRO 99 HD3 0.04 0.09 0.20 -0.04 3.65 3.94 2kfpA12 LEU 100 H 0.02 0.08 -0.39 -0.55 8.37 7.53 2kfpA12 LEU 100 HA 0.01 -0.05 0.39 -0.75 4.35 3.94 2kfpA12 LEU 100 HB2 0.02 0.13 0.05 -0.04 1.64 1.80 2kfpA12 LEU 100 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 2kfpA12 LEU 100 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 2kfpA12 LEU 100 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2kfpA12 LEU 100 HD23 0.01 0.02 0.00 -0.04 0.89 0.87 2kfpA12 GLY 101 H 0.01 0.03 0.21 -0.55 8.43 8.14 2kfpA12 GLY 101 HA2 0.01 0.25 0.60 -0.51 4.01 4.37 2kfpA12 GLY 101 HA3 0.01 -0.08 0.39 -0.51 4.01 3.82 2kfpA12 ALA 102 H 0.01 0.19 0.20 -0.55 8.40 8.25 2kfpA12 ALA 102 HA 0.01 0.19 0.43 -0.75 4.34 4.21 2kfpA12 ALA 102 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 2kfpA12 LYS 103 H 0.01 0.09 -0.06 -0.55 8.42 7.91 2kfpA12 LYS 103 HA 0.04 0.12 0.47 -0.75 4.32 4.20 2kfpA12 LYS 103 HB2 0.03 0.06 0.03 -0.04 1.87 1.95 2kfpA12 LYS 103 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2kfpA12 LYS 103 HG2 0.02 -0.13 0.08 -0.04 1.46 1.38 2kfpA12 LYS 103 HG3 0.02 0.08 -0.14 -0.04 1.46 1.38 2kfpA12 LYS 103 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 2kfpA12 LYS 103 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2kfpA12 LYS 103 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2kfpA12 LYS 103 HE3 0.01 -0.02 0.03 -0.04 2.99 2.98 2kfpA12 GLU 104 H 0.02 0.01 -0.34 -0.55 8.60 7.74 2kfpA12 GLU 104 HA 0.03 0.07 0.40 -0.75 4.29 4.04 2kfpA12 GLU 104 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 2kfpA12 GLU 104 HB3 0.02 0.09 0.13 -0.04 1.99 2.19 2kfpA12 GLU 104 HG2 0.02 0.05 -0.17 -0.04 2.34 2.19 2kfpA12 GLU 104 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2kfpA12 ILE 105 H 0.03 0.52 -0.25 -0.55 8.25 8.00 2kfpA12 ILE 105 HA 0.03 0.05 0.38 -0.75 4.18 3.89 2kfpA12 ILE 105 HB 0.02 0.08 0.09 -0.04 1.89 2.04 2kfpA12 ILE 105 HG12 0.03 -0.03 -0.08 -0.04 1.49 1.37 2kfpA12 ILE 105 HG13 0.02 0.06 -0.07 -0.04 1.21 1.19 2kfpA12 ILE 105 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.76 2kfpA12 ILE 105 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 2kfpA12 HIS 106 H 0.10 0.41 -0.25 -0.55 8.41 8.12 2kfpA12 HIS 106 HA -0.11 0.01 0.36 -0.75 4.63 4.14 2kfpA12 HIS 106 HB2 -0.04 0.11 0.17 -0.04 3.26 3.46 2kfpA12 HIS 106 HB3 -0.01 0.06 0.11 -0.04 3.20 3.32 2kfpA12 HIS 106 HD2 -0.16 -0.00 0.02 -0.04 6.97 6.78 2kfpA12 HIS 106 HE1 0.03 0.00 -0.02 -0.04 7.75 7.71 2kfpA12 SER 107 H 0.06 0.45 -0.25 -0.55 8.46 8.17 2kfpA12 SER 107 HA -0.06 0.00 0.41 -0.75 4.49 4.09 2kfpA12 SER 107 HB2 0.02 0.14 0.14 -0.04 3.95 4.21 2kfpA12 SER 107 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 2kfpA12 LEU 108 H 0.01 0.43 -0.20 -0.55 8.37 8.07 2kfpA12 LEU 108 HA 0.03 -0.00 0.43 -0.75 4.35 4.05 2kfpA12 LEU 108 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 2kfpA12 LEU 108 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 2kfpA12 LEU 108 HG 0.02 0.17 0.11 -0.04 1.64 1.90 2kfpA12 LEU 108 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2kfpA12 LEU 108 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2kfpA12 ILE 109 H 0.00 0.63 -0.15 -0.55 8.25 8.18 2kfpA12 ILE 109 HA 0.10 0.01 0.44 -0.75 4.18 3.98 2kfpA12 ILE 109 HB -0.06 0.11 0.16 -0.04 1.89 2.06 2kfpA12 ILE 109 HG12 0.09 -0.03 0.00 -0.04 1.49 1.52 2kfpA12 ILE 109 HG13 0.03 0.16 0.03 -0.04 1.21 1.39 2kfpA12 ILE 109 HG23 0.18 -0.02 -0.10 -0.04 0.93 0.95 2kfpA12 ILE 109 HD13 -0.23 -0.03 -0.12 -0.04 0.88 0.46 2kfpA12 GLU 110 H -0.07 0.58 -0.18 -0.55 8.60 8.39 2kfpA12 GLU 110 HA 0.02 -0.02 0.37 -0.75 4.29 3.92 2kfpA12 GLU 110 HB2 -0.19 0.03 0.15 -0.04 2.09 2.04 2kfpA12 GLU 110 HB3 -0.04 0.19 0.18 -0.04 1.99 2.27 2kfpA12 GLU 110 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.16 2kfpA12 GLU 110 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 2kfpA12 ASP 111 H 0.04 0.42 -0.32 -0.55 8.40 7.99 2kfpA12 ASP 111 HA 0.07 -0.03 0.43 -0.75 4.63 4.35 2kfpA12 ASP 111 HB2 0.05 0.26 0.21 -0.04 2.71 3.20 2kfpA12 ASP 111 HB3 0.05 -0.09 0.06 -0.04 2.70 2.68 2kfpA12 SER 112 H 0.11 0.40 -0.14 -0.55 8.46 8.28 2kfpA12 SER 112 HA 0.12 0.05 0.48 -0.75 4.49 4.38 2kfpA12 SER 112 HB2 0.13 0.05 0.22 -0.04 3.95 4.31 2kfpA12 SER 112 HB3 0.19 0.07 0.16 -0.04 3.93 4.30 2kfpA12 PHE 113 H 0.27 0.59 -0.19 -0.55 8.34 8.46 2kfpA12 PHE 113 HA 0.17 -0.00 0.33 -0.75 4.62 4.36 2kfpA12 PHE 113 HB2 0.11 -0.02 0.07 -0.04 3.15 3.27 2kfpA12 PHE 113 HB3 0.05 0.17 0.16 -0.04 3.06 3.39 2kfpA12 PHE 113 HD2 0.10 0.01 -0.10 -0.04 7.28 7.25 2kfpA12 PHE 113 HE2 -0.08 0.02 -0.01 -0.04 7.38 7.27 2kfpA12 PHE 113 HZ -0.04 -0.02 0.02 -0.04 7.32 7.25 2kfpA12 GLN 114 H 0.20 0.42 -0.22 -0.55 8.47 8.33 2kfpA12 GLN 114 HA 0.04 -0.01 0.39 -0.75 4.36 4.02 2kfpA12 GLN 114 HB2 0.07 0.20 0.19 -0.04 2.15 2.57 2kfpA12 GLN 114 HB3 0.05 -0.06 0.03 -0.04 2.02 2.00 2kfpA12 GLN 114 HG2 0.12 -0.05 0.06 -0.04 2.40 2.49 2kfpA12 GLN 114 HG3 0.16 0.16 0.12 -0.04 2.39 2.79 2kfpA12 GLN 114 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 2kfpA12 GLN 114 HE22 0.04 -0.05 0.01 -0.04 7.69 7.65 2kfpA12 LEU 115 H 0.05 0.31 -0.23 -0.55 8.37 7.95 2kfpA12 LEU 115 HA 0.02 -0.00 0.47 -0.75 4.35 4.08 2kfpA12 LEU 115 HB2 0.08 0.15 0.16 -0.04 1.64 1.99 2kfpA12 LEU 115 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.64 2kfpA12 LEU 115 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 2kfpA12 LEU 115 HD13 0.04 0.02 0.01 -0.04 0.93 0.97 2kfpA12 LEU 115 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 2kfpA12 THR 116 H 0.00 0.43 -0.13 -0.55 8.28 8.03 2kfpA12 THR 116 HA 0.05 0.14 0.69 -0.75 4.39 4.51 2kfpA12 THR 116 HB 0.12 -0.11 0.15 -0.04 4.32 4.44 2kfpA12 THR 116 HG23 0.16 0.04 0.02 -0.04 1.22 1.40 2kfpA12 ARG 117 H -0.19 0.16 -0.65 -0.55 8.46 7.23 2kfpA12 ARG 117 HA -0.71 -0.12 0.41 -0.75 4.34 3.17 2kfpA12 ARG 117 HB2 -0.33 -0.05 0.10 -0.04 1.90 1.58 2kfpA12 ARG 117 HB3 -0.13 0.16 0.14 -0.04 1.80 1.92 2kfpA12 ARG 117 HG2 -0.07 0.24 -0.18 -0.04 1.67 1.62 2kfpA12 ARG 117 HG3 -0.09 -0.14 0.09 -0.04 1.67 1.48 2kfpA12 ARG 117 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 2kfpA12 ARG 117 HD3 0.05 -0.06 0.01 -0.04 3.22 3.18 2kfpA12 LEU 118 H -0.13 0.01 0.18 -0.55 8.37 7.89 2kfpA12 LEU 118 HA 0.01 0.13 0.50 -0.75 4.35 4.24 2kfpA12 LEU 118 HB2 0.01 -0.04 0.17 -0.04 1.64 1.73 2kfpA12 LEU 118 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.56 2kfpA12 LEU 118 HG -0.03 0.09 -0.03 -0.04 1.64 1.63 2kfpA12 LEU 118 HD13 0.01 -0.02 0.00 -0.04 0.93 0.87 2kfpA12 LEU 118 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2kfpA12 GLU 119 H -0.02 0.18 0.04 -0.55 8.60 8.26 2kfpA12 GLU 119 HA -0.12 -0.01 0.48 -0.75 4.29 3.88 2kfpA12 GLU 119 HB2 -0.07 0.20 -0.15 -0.04 2.09 2.03 2kfpA12 GLU 119 HB3 -0.16 0.04 0.01 -0.04 1.99 1.84 2kfpA12 GLU 119 HG2 -0.11 -0.05 -0.16 -0.04 2.34 1.97 2kfpA12 GLU 119 HG3 -0.08 -0.04 -0.00 -0.04 2.34 2.18 2kfpA12 HIS 120 H -0.14 0.19 0.15 -0.55 8.41 8.06 2kfpA12 HIS 120 HA -0.07 0.20 0.88 -0.75 4.63 4.88 2kfpA12 HIS 120 HB2 -0.12 -0.07 0.05 -0.04 3.26 3.08 2kfpA12 HIS 120 HB3 -0.05 0.06 0.05 -0.04 3.20 3.22 2kfpA12 HIS 120 HD2 0.03 -0.01 0.05 -0.04 6.97 7.00 2kfpA12 HIS 120 HE1 -0.04 0.10 0.07 -0.04 7.75 7.84 2kfpA12 HIS 121 H 0.14 0.51 0.28 -0.55 8.41 8.80 2kfpA12 HIS 121 HA -0.03 0.15 0.91 -0.75 4.63 4.91 2kfpA12 HIS 121 HB2 0.13 0.02 0.12 -0.04 3.26 3.50 2kfpA12 HIS 121 HB3 0.08 -0.15 0.11 -0.04 3.20 3.20 2kfpA12 HIS 121 HD2 0.08 0.05 -0.10 -0.04 6.97 6.96 2kfpA12 HIS 121 HE1 0.03 0.00 -0.03 -0.04 7.75 7.72 2kfpA12 HIS 122 H 0.13 0.13 0.14 -0.55 8.41 8.26 2kfpA12 HIS 122 HA -0.05 0.11 0.33 -0.75 4.63 4.27 2kfpA12 HIS 122 HB2 0.05 -0.08 0.14 -0.04 3.26 3.34 2kfpA12 HIS 122 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 2kfpA12 HIS 122 HD2 0.05 -0.01 0.07 -0.04 6.97 7.04 2kfpA12 HIS 122 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2kfpA12 HIS 123 H 0.22 0.00 -0.11 -0.55 8.41 7.99 2kfpA12 HIS 123 HA 0.04 0.08 0.42 -0.75 4.63 4.42 2kfpA12 HIS 123 HB2 -0.10 -0.02 0.08 -0.04 3.26 3.19 2kfpA12 HIS 123 HB3 -0.36 -0.04 0.05 -0.04 3.20 2.80 2kfpA12 HIS 123 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.91 2kfpA12 HIS 123 HE1 0.21 -0.00 -0.04 -0.04 7.75 7.87 2kfpA12 HIS 124 H 0.16 -0.05 -0.30 -0.55 8.41 7.68 2kfpA12 HIS 124 HA 0.01 0.12 0.83 -0.75 4.63 4.84 2kfpA12 HIS 124 HB2 0.20 -0.07 0.12 -0.04 3.26 3.48 2kfpA12 HIS 124 HB3 0.09 0.07 -0.00 -0.04 3.20 3.32 2kfpA12 HIS 124 HD2 -0.04 0.10 -0.09 -0.04 6.97 6.89 2kfpA12 HIS 124 HE1 0.10 -0.00 -0.03 -0.04 7.75 7.77 2kfpA12 HIS 125 H -0.06 0.12 0.03 -0.55 8.41 7.94 2kfpA12 HIS 125 HA 0.17 0.12 0.41 -0.75 4.63 4.57 2kfpA12 HIS 125 HB2 0.05 -0.04 0.04 -0.04 3.26 3.27 2kfpA12 HIS 125 HB3 0.06 0.31 -0.21 -0.04 3.20 3.32 2kfpA12 HIS 125 HD2 0.02 -0.03 0.00 -0.04 6.97 6.91 2kfpA12 HIS 125 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71