============================================================================= 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 -4.793 -0.386 -2.219 -99.200 -91.000 TYR 9 0.840 -6.476 3.046 -8.249 -99.200 -91.000 TYR 14 0.840 -3.998 -3.103 -11.410 -99.200 -91.000 HIS 20 0.900 -7.418 -13.438 -0.382 -99.200 -91.000 TRP 22 1.040 0.477 -15.199 4.787 -99.200 -91.000 TRP6 22 1.020 0.755 -13.052 3.759 -99.200 -91.000 PHE 25 1.000 -2.670 -14.435 10.959 -99.200 -91.000 TYR 28 0.840 -2.871 -9.637 7.797 -99.200 -91.000 PHE 31 1.000 -4.973 -5.968 -3.897 -99.200 -91.000 HIS 33 0.900 -0.296 -6.210 -11.132 -99.200 -91.000 TRP 39 1.040 1.961 -4.557 -8.545 -99.200 -91.000 TRP6 39 1.020 2.099 -2.201 -8.114 -99.200 -91.000 TYR 40 0.840 7.471 -8.361 -4.680 -99.200 -91.000 TYR 81 0.840 4.510 7.731 10.240 -99.200 -91.000 TYR 84 0.840 5.963 -2.991 8.634 -99.200 -91.000 HIS 85 0.900 12.537 -3.892 12.434 -99.200 -91.000 HIS 90 0.900 15.293 -2.475 -2.415 -99.200 -91.000 TRP 91 1.040 9.555 -4.130 -0.634 -99.200 -91.000 TRP6 91 1.020 10.049 -6.170 0.520 -99.200 -91.000 HIS 106 0.900 -7.030 7.324 -6.445 -99.200 -91.000 PHE 113 1.000 1.120 -0.031 -14.442 -99.200 -91.000 HIS 120 0.900 15.812 -8.845 -14.354 -99.200 -91.000 HIS 121 0.900 14.332 -11.171 -18.076 -99.200 -91.000 HIS 122 0.900 16.596 -4.038 -20.630 -99.200 -91.000 HIS 123 0.900 22.028 -9.273 -22.068 -99.200 -91.000 HIS 124 0.900 13.412 -13.253 -25.489 -99.200 -91.000 HIS 125 0.900 12.080 -8.867 -25.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfpA4 MET 1 HA 0.03 -0.17 0.22 -0.75 4.52 3.86 2kfpA4 MET 1 HB2 -0.00 -0.07 0.05 -0.04 2.15 2.09 2kfpA4 MET 1 HB3 0.01 0.15 0.09 -0.04 2.03 2.23 2kfpA4 MET 1 HG2 0.07 0.04 -0.26 -0.04 2.63 2.45 2kfpA4 MET 1 HG3 0.06 -0.09 -0.05 -0.04 2.56 2.44 2kfpA4 MET 1 HE3 0.19 -0.01 -0.15 -0.04 2.10 2.09 2kfpA4 ASN 2 H 0.05 0.02 0.09 -0.55 8.53 8.14 2kfpA4 ASN 2 HA 0.03 0.26 0.67 -0.75 4.76 4.96 2kfpA4 ASN 2 HB2 0.05 -0.07 0.11 -0.04 2.88 2.94 2kfpA4 ASN 2 HB3 0.04 -0.13 0.20 -0.04 2.79 2.86 2kfpA4 ASN 2 HD21 0.03 -0.05 0.03 -0.04 7.03 7.00 2kfpA4 ASN 2 HD22 0.02 0.08 -0.01 -0.04 7.74 7.79 2kfpA4 ARG 3 H 0.05 0.21 0.15 -0.55 8.46 8.32 2kfpA4 ARG 3 HA 0.15 0.12 0.39 -0.75 4.34 4.24 2kfpA4 ARG 3 HB2 0.14 0.07 0.03 -0.04 1.90 2.10 2kfpA4 ARG 3 HB3 0.05 0.04 0.10 -0.04 1.80 1.95 2kfpA4 ARG 3 HG2 0.06 -0.10 0.12 -0.04 1.67 1.71 2kfpA4 ARG 3 HG3 0.10 0.05 -0.17 -0.04 1.67 1.61 2kfpA4 ARG 3 HD2 0.06 0.03 -0.02 -0.04 3.22 3.25 2kfpA4 ARG 3 HD3 0.08 0.08 -0.04 -0.04 3.22 3.30 2kfpA4 GLN 4 H 0.09 0.07 -0.21 -0.55 8.47 7.88 2kfpA4 GLN 4 HA 0.11 0.11 0.35 -0.75 4.36 4.18 2kfpA4 GLN 4 HB2 0.07 0.03 0.08 -0.04 2.15 2.29 2kfpA4 GLN 4 HB3 0.07 -0.04 0.02 -0.04 2.02 2.03 2kfpA4 GLN 4 HG2 0.05 0.03 -0.03 -0.04 2.40 2.42 2kfpA4 GLN 4 HG3 0.07 0.01 -0.14 -0.04 2.39 2.28 2kfpA4 GLN 4 HE21 0.07 -0.03 0.03 -0.04 6.97 7.00 2kfpA4 GLN 4 HE22 0.08 0.05 -0.00 -0.04 7.69 7.77 2kfpA4 GLN 5 H 0.10 0.10 -0.37 -0.55 8.47 7.76 2kfpA4 GLN 5 HA 0.09 0.07 0.41 -0.75 4.36 4.17 2kfpA4 GLN 5 HB2 0.11 0.15 0.06 -0.04 2.15 2.42 2kfpA4 GLN 5 HB3 0.11 0.03 -0.04 -0.04 2.02 2.09 2kfpA4 GLN 5 HG2 0.06 0.06 0.04 -0.04 2.40 2.51 2kfpA4 GLN 5 HG3 0.07 0.04 0.01 -0.04 2.39 2.47 2kfpA4 GLN 5 HE21 0.05 0.08 -0.05 -0.04 6.97 7.01 2kfpA4 GLN 5 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.66 2kfpA4 PHE 6 H 0.24 0.33 -0.24 -0.55 8.34 8.12 2kfpA4 PHE 6 HA 0.07 0.03 0.35 -0.75 4.62 4.32 2kfpA4 PHE 6 HB2 0.03 0.04 0.01 -0.04 3.15 3.19 2kfpA4 PHE 6 HB3 0.05 0.04 0.13 -0.04 3.06 3.24 2kfpA4 PHE 6 HD2 0.01 0.00 -0.14 -0.04 7.28 7.12 2kfpA4 PHE 6 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.10 2kfpA4 PHE 6 HZ -0.02 0.03 -0.09 -0.04 7.32 7.19 2kfpA4 ILE 7 H 0.23 0.73 -0.11 -0.55 8.25 8.55 2kfpA4 ILE 7 HA 0.00 0.04 0.40 -0.75 4.18 3.86 2kfpA4 ILE 7 HB 0.17 0.05 0.13 -0.04 1.89 2.19 2kfpA4 ILE 7 HG12 0.52 -0.01 -0.01 -0.04 1.49 1.95 2kfpA4 ILE 7 HG13 0.37 0.07 0.03 -0.04 1.21 1.64 2kfpA4 ILE 7 HG23 0.24 -0.00 -0.09 -0.04 0.93 1.04 2kfpA4 ILE 7 HD13 0.22 -0.02 -0.10 -0.04 0.88 0.93 2kfpA4 ASP 8 H 0.07 0.50 -0.21 -0.55 8.40 8.22 2kfpA4 ASP 8 HA 0.02 0.01 0.40 -0.75 4.63 4.31 2kfpA4 ASP 8 HB2 0.06 0.10 0.18 -0.04 2.71 3.01 2kfpA4 ASP 8 HB3 0.02 -0.05 0.01 -0.04 2.70 2.65 2kfpA4 TYR 9 H 0.04 0.52 -0.28 -0.55 8.29 8.01 2kfpA4 TYR 9 HA -0.19 -0.01 0.39 -0.75 4.56 4.00 2kfpA4 TYR 9 HB2 -0.14 -0.00 0.09 -0.04 3.06 2.96 2kfpA4 TYR 9 HB3 -0.34 0.18 0.16 -0.04 2.98 2.94 2kfpA4 TYR 9 HD2 -0.43 0.02 -0.10 -0.04 7.15 6.60 2kfpA4 TYR 9 HE2 -0.36 0.00 -0.06 -0.04 6.85 6.38 2kfpA4 ALA 10 H -0.25 0.48 -0.19 -0.55 8.40 7.89 2kfpA4 ALA 10 HA -0.28 -0.01 0.38 -0.75 4.34 3.67 2kfpA4 ALA 10 HB3 -0.24 0.06 0.08 -0.04 1.41 1.27 2kfpA4 GLN 11 H -0.06 0.44 -0.27 -0.55 8.47 8.03 2kfpA4 GLN 11 HA 0.07 -0.08 0.44 -0.75 4.36 4.03 2kfpA4 GLN 11 HB2 -0.02 0.13 0.18 -0.04 2.15 2.40 2kfpA4 GLN 11 HB3 0.01 -0.05 -0.00 -0.04 2.02 1.94 2kfpA4 GLN 11 HG2 0.09 0.19 0.06 -0.04 2.40 2.70 2kfpA4 GLN 11 HG3 0.06 -0.07 -0.02 -0.04 2.39 2.32 2kfpA4 GLN 11 HE21 0.07 0.02 -0.23 -0.04 6.97 6.79 2kfpA4 GLN 11 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.62 2kfpA4 LYS 12 H -0.19 0.53 -0.08 -0.55 8.42 8.13 2kfpA4 LYS 12 HA -0.15 0.02 0.42 -0.75 4.32 3.86 2kfpA4 LYS 12 HB2 -0.15 -0.02 0.10 -0.04 1.87 1.77 2kfpA4 LYS 12 HB3 -0.34 0.06 0.11 -0.04 1.79 1.58 2kfpA4 LYS 12 HG2 -0.23 0.03 -0.15 -0.04 1.46 1.07 2kfpA4 LYS 12 HG3 -0.13 -0.03 0.05 -0.04 1.46 1.31 2kfpA4 LYS 12 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 2kfpA4 LYS 12 HD3 -0.14 -0.01 -0.04 -0.04 1.68 1.45 2kfpA4 LYS 12 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 2kfpA4 LYS 12 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2kfpA4 LYS 13 H -0.65 0.58 -0.18 -0.55 8.42 7.62 2kfpA4 LYS 13 HA -0.63 -0.00 0.42 -0.75 4.32 3.35 2kfpA4 LYS 13 HB2 -1.39 0.02 0.08 -0.04 1.87 0.54 2kfpA4 LYS 13 HB3 -1.70 0.01 0.13 -0.04 1.79 0.20 2kfpA4 LYS 13 HG2 -1.37 0.01 -0.22 -0.04 1.46 -0.16 2kfpA4 LYS 13 HG3 -0.76 -0.03 0.02 -0.04 1.46 0.64 2kfpA4 LYS 13 HD2 -0.46 -0.03 -0.07 -0.04 1.69 1.09 2kfpA4 LYS 13 HD3 -0.84 -0.00 -0.07 -0.04 1.68 0.72 2kfpA4 LYS 13 HE2 -0.21 0.00 -0.09 -0.04 2.99 2.65 2kfpA4 LYS 13 HE3 -0.83 0.01 -0.07 -0.04 2.99 2.05 2kfpA4 TYR 14 H -0.37 0.35 -0.05 -0.55 8.29 7.67 2kfpA4 TYR 14 HA -0.15 0.16 0.61 -0.75 4.56 4.42 2kfpA4 TYR 14 HB2 -0.15 -0.04 0.07 -0.04 3.06 2.89 2kfpA4 TYR 14 HB3 -0.22 0.04 -0.01 -0.04 2.98 2.75 2kfpA4 TYR 14 HD2 -0.18 -0.00 -0.09 -0.04 7.15 6.83 2kfpA4 TYR 14 HE2 -0.09 -0.03 -0.01 -0.04 6.85 6.68 2kfpA4 ASP 15 H 0.01 0.41 0.03 -0.55 8.40 8.31 2kfpA4 ASP 15 HA 0.05 -0.00 0.45 -0.75 4.63 4.37 2kfpA4 ASP 15 HB2 0.03 0.14 -0.17 -0.04 2.71 2.67 2kfpA4 ASP 15 HB3 0.03 -0.10 0.21 -0.04 2.70 2.80 2kfpA4 THR 16 H 0.32 0.21 -0.20 -0.55 8.28 8.07 2kfpA4 THR 16 HA 0.09 0.13 0.77 -0.75 4.39 4.62 2kfpA4 THR 16 HB 0.22 -0.04 -0.02 -0.04 4.32 4.43 2kfpA4 THR 16 HG23 0.17 -0.01 -0.18 -0.04 1.22 1.16 2kfpA4 LYS 17 H 0.07 0.14 0.14 -0.55 8.42 8.22 2kfpA4 LYS 17 HA 0.14 0.12 0.67 -0.75 4.32 4.50 2kfpA4 LYS 17 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 2kfpA4 LYS 17 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 2kfpA4 LYS 17 HG2 0.07 -0.02 -0.22 -0.04 1.46 1.25 2kfpA4 LYS 17 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.43 2kfpA4 LYS 17 HD2 0.09 0.05 0.02 -0.04 1.69 1.80 2kfpA4 LYS 17 HD3 0.07 -0.03 -0.07 -0.04 1.68 1.60 2kfpA4 LYS 17 HE2 0.06 -0.02 -0.00 -0.04 2.99 2.98 2kfpA4 LYS 17 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 2kfpA4 PRO 18 HA -0.84 0.19 0.45 -0.51 4.44 3.73 2kfpA4 PRO 18 HB2 -0.33 0.02 0.05 -0.04 2.28 1.98 2kfpA4 PRO 18 HB3 -1.10 -0.03 0.02 -0.04 2.02 0.86 2kfpA4 PRO 18 HG2 0.09 0.04 0.04 -0.04 2.03 2.16 2kfpA4 PRO 18 HG3 0.11 0.00 0.05 -0.04 2.03 2.15 2kfpA4 PRO 18 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 2kfpA4 PRO 18 HD3 0.20 0.17 0.19 -0.04 3.65 4.16 2kfpA4 ASP 19 H -0.49 0.57 0.48 -0.55 8.40 8.42 2kfpA4 ASP 19 HA -0.49 0.16 0.86 -0.75 4.63 4.41 2kfpA4 ASP 19 HB2 -0.30 0.00 0.15 -0.04 2.71 2.52 2kfpA4 ASP 19 HB3 -0.28 -0.06 0.04 -0.04 2.70 2.36 2kfpA4 HIS 20 H -0.29 0.16 0.04 -0.55 8.41 7.78 2kfpA4 HIS 20 HA -0.07 0.20 0.83 -0.75 4.63 4.84 2kfpA4 HIS 20 HB2 -0.02 -0.05 0.16 -0.04 3.26 3.32 2kfpA4 HIS 20 HB3 0.04 0.08 0.06 -0.04 3.20 3.34 2kfpA4 HIS 20 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.83 2kfpA4 HIS 20 HE1 -0.02 -0.08 -0.09 -0.04 7.75 7.52 2kfpA4 PRO 21 HA -0.20 0.14 0.53 -0.51 4.44 4.40 2kfpA4 PRO 21 HB2 -0.59 0.01 0.01 -0.04 2.28 1.68 2kfpA4 PRO 21 HB3 -0.38 0.03 0.03 -0.04 2.02 1.66 2kfpA4 PRO 21 HG2 -2.11 0.03 -0.07 -0.04 2.03 -0.16 2kfpA4 PRO 21 HG3 -0.81 0.05 -0.04 -0.04 2.03 1.19 2kfpA4 PRO 21 HD2 -0.57 0.13 0.08 -0.04 3.68 3.28 2kfpA4 PRO 21 HD3 -0.43 0.13 -0.25 -0.04 3.65 3.06 2kfpA4 TRP 22 H -0.07 0.18 -0.26 -0.55 7.97 7.27 2kfpA4 TRP 22 HA 0.05 0.11 0.78 -0.75 4.62 4.81 2kfpA4 TRP 22 HB2 0.08 0.14 0.14 -0.04 3.23 3.55 2kfpA4 TRP 22 HB3 0.17 -0.07 -0.00 -0.04 3.23 3.29 2kfpA4 TRP 22 HD1 0.04 0.01 -0.06 -0.04 7.22 7.17 2kfpA4 TRP 22 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.08 2kfpA4 TRP 22 HE3 0.08 0.06 -0.04 -0.04 7.59 7.66 2kfpA4 TRP 22 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.31 2kfpA4 TRP 22 HZ3 0.10 0.03 -0.12 -0.04 7.13 7.10 2kfpA4 TRP 22 HH2 -0.01 0.01 -0.08 -0.04 7.19 7.07 2kfpA4 GLU 23 H 0.14 0.26 0.04 -0.55 8.60 8.50 2kfpA4 GLU 23 HA 0.06 0.15 0.36 -0.75 4.29 4.10 2kfpA4 GLU 23 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 2kfpA4 GLU 23 HB3 0.03 0.06 0.06 -0.04 1.99 2.11 2kfpA4 GLU 23 HG2 0.05 -0.16 0.13 -0.04 2.34 2.32 2kfpA4 GLU 23 HG3 -0.02 0.05 -0.20 -0.04 2.34 2.13 2kfpA4 LYS 24 H 0.04 0.06 -0.13 -0.55 8.42 7.83 2kfpA4 LYS 24 HA -0.26 0.10 0.41 -0.75 4.32 3.81 2kfpA4 LYS 24 HB2 -0.26 -0.02 0.00 -0.04 1.87 1.55 2kfpA4 LYS 24 HB3 -0.74 0.02 0.10 -0.04 1.79 1.14 2kfpA4 LYS 24 HG2 -0.15 0.04 0.02 -0.04 1.46 1.33 2kfpA4 LYS 24 HG3 -0.06 -0.07 0.03 -0.04 1.46 1.33 2kfpA4 LYS 24 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 2kfpA4 LYS 24 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2kfpA4 LYS 24 HE2 -0.15 0.01 0.03 -0.04 2.99 2.83 2kfpA4 LYS 24 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 2kfpA4 PHE 25 H 0.09 0.21 -1.08 -0.55 8.34 7.01 2kfpA4 PHE 25 HA 0.02 0.14 0.75 -0.75 4.62 4.78 2kfpA4 PHE 25 HB2 -0.20 -0.02 0.06 -0.04 3.15 2.95 2kfpA4 PHE 25 HB3 -0.37 -0.06 0.10 -0.04 3.06 2.69 2kfpA4 PHE 25 HD2 -0.15 -0.06 -0.07 -0.04 7.28 6.95 2kfpA4 PHE 25 HE2 -0.13 -0.03 -0.03 -0.04 7.38 7.15 2kfpA4 PHE 25 HZ -0.12 -0.02 -0.02 -0.04 7.32 7.11 2kfpA4 PRO 26 HA 0.08 0.17 0.48 -0.51 4.44 4.66 2kfpA4 PRO 26 HB2 -0.00 0.00 0.02 -0.04 2.28 2.27 2kfpA4 PRO 26 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2kfpA4 PRO 26 HG2 0.04 -0.02 0.01 -0.04 2.03 2.03 2kfpA4 PRO 26 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 2kfpA4 PRO 26 HD2 0.04 0.08 0.07 -0.04 3.68 3.83 2kfpA4 PRO 26 HD3 -0.03 0.32 -0.11 -0.04 3.65 3.79 2kfpA4 ASP 27 H 0.26 0.07 -0.34 -0.55 8.40 7.84 2kfpA4 ASP 27 HA 0.10 0.10 0.48 -0.75 4.63 4.55 2kfpA4 ASP 27 HB2 0.28 -0.01 0.02 -0.04 2.71 2.97 2kfpA4 ASP 27 HB3 0.07 -0.04 0.10 -0.04 2.70 2.79 2kfpA4 TYR 28 H 0.48 0.24 -0.53 -0.55 8.29 7.93 2kfpA4 TYR 28 HA 0.14 0.10 0.84 -0.75 4.56 4.89 2kfpA4 TYR 28 HB2 0.36 0.20 0.16 -0.04 3.06 3.74 2kfpA4 TYR 28 HB3 0.36 -0.00 -0.00 -0.04 2.98 3.30 2kfpA4 TYR 28 HD2 0.01 -0.07 -0.10 -0.04 7.15 6.94 2kfpA4 TYR 28 HE2 -0.16 -0.00 -0.04 -0.04 6.85 6.60 2kfpA4 ALA 29 H 0.20 0.53 0.38 -0.55 8.40 8.96 2kfpA4 ALA 29 HA 0.24 0.26 0.93 -0.75 4.34 5.01 2kfpA4 ALA 29 HB3 0.14 -0.02 0.03 -0.04 1.41 1.52 2kfpA4 VAL 30 H -0.23 0.38 0.33 -0.55 8.24 8.17 2kfpA4 VAL 30 HA 0.03 0.10 1.12 -0.75 4.13 4.63 2kfpA4 VAL 30 HB -0.23 -0.02 0.16 -0.04 2.12 1.98 2kfpA4 VAL 30 HG13 -0.11 0.00 -0.13 -0.04 0.97 0.69 2kfpA4 VAL 30 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.70 2kfpA4 PHE 31 H 0.14 0.73 0.43 -0.55 8.34 9.09 2kfpA4 PHE 31 HA -0.02 0.13 0.87 -0.75 4.62 4.85 2kfpA4 PHE 31 HB2 0.09 0.01 0.09 -0.04 3.15 3.30 2kfpA4 PHE 31 HB3 0.15 0.01 -0.07 -0.04 3.06 3.12 2kfpA4 PHE 31 HD2 0.17 0.01 -0.22 -0.04 7.28 7.20 2kfpA4 PHE 31 HE2 0.21 0.07 -0.11 -0.04 7.38 7.51 2kfpA4 PHE 31 HZ 0.16 -0.03 -0.04 -0.04 7.32 7.38 2kfpA4 ARG 32 H -0.06 0.26 0.14 -0.55 8.46 8.25 2kfpA4 ARG 32 HA -0.14 0.35 0.86 -0.75 4.34 4.66 2kfpA4 ARG 32 HB2 -0.21 -0.04 -0.17 -0.04 1.90 1.44 2kfpA4 ARG 32 HB3 -0.14 -0.09 -0.03 -0.04 1.80 1.49 2kfpA4 ARG 32 HG2 -0.14 -0.07 -0.34 -0.04 1.67 1.08 2kfpA4 ARG 32 HG3 -0.41 0.48 0.14 -0.04 1.67 1.83 2kfpA4 ARG 32 HD2 -0.26 -0.08 -0.09 -0.04 3.22 2.74 2kfpA4 ARG 32 HD3 -0.15 -0.10 -0.14 -0.04 3.22 2.79 2kfpA4 HIS 33 H 0.20 0.43 0.16 -0.55 8.41 8.66 2kfpA4 HIS 33 HA -0.01 0.13 0.85 -0.75 4.63 4.85 2kfpA4 HIS 33 HB2 0.04 0.05 0.11 -0.04 3.26 3.42 2kfpA4 HIS 33 HB3 -0.07 -0.12 0.05 -0.04 3.20 3.02 2kfpA4 HIS 33 HD2 -0.15 0.05 -0.10 -0.04 6.97 6.73 2kfpA4 HIS 33 HE1 -0.98 0.02 -0.10 -0.04 7.75 6.64 2kfpA4 SER 34 H 0.06 0.23 0.18 -0.55 8.46 8.39 2kfpA4 SER 34 HA -0.00 0.15 0.47 -0.75 4.49 4.35 2kfpA4 SER 34 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 2kfpA4 SER 34 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2kfpA4 ASP 35 H 0.03 0.06 -0.14 -0.55 8.40 7.79 2kfpA4 ASP 35 HA -0.01 0.10 0.41 -0.75 4.63 4.38 2kfpA4 ASP 35 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.66 2kfpA4 ASP 35 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 2kfpA4 ASN 36 H 0.05 0.09 -0.30 -0.55 8.53 7.81 2kfpA4 ASN 36 HA 0.03 0.18 0.68 -0.75 4.76 4.89 2kfpA4 ASN 36 HB2 0.10 -0.07 -0.01 -0.04 2.88 2.87 2kfpA4 ASN 36 HB3 0.05 0.12 0.20 -0.04 2.79 3.13 2kfpA4 ASN 36 HD21 -0.04 0.36 0.31 -0.04 7.03 7.62 2kfpA4 ASN 36 HD22 -0.11 -0.15 0.03 -0.04 7.74 7.46 2kfpA4 ASP 37 H 0.03 0.14 -0.80 -0.55 8.40 7.21 2kfpA4 ASP 37 HA -0.00 -0.01 0.31 -0.75 4.63 4.18 2kfpA4 ASP 37 HB2 0.04 0.08 -0.31 -0.04 2.71 2.47 2kfpA4 ASP 37 HB3 0.02 -0.08 0.15 -0.04 2.70 2.76 2kfpA4 LYS 38 H 0.04 -0.13 -1.28 -0.55 8.42 6.49 2kfpA4 LYS 38 HA -0.11 0.11 0.66 -0.75 4.32 4.23 2kfpA4 LYS 38 HB2 0.12 0.10 0.13 -0.04 1.87 2.18 2kfpA4 LYS 38 HB3 0.22 -0.13 0.16 -0.04 1.79 2.00 2kfpA4 LYS 38 HG2 0.14 -0.01 -0.03 -0.04 1.46 1.52 2kfpA4 LYS 38 HG3 0.04 0.18 -0.39 -0.04 1.46 1.25 2kfpA4 LYS 38 HD2 0.13 -0.07 0.02 -0.04 1.69 1.72 2kfpA4 LYS 38 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 2kfpA4 LYS 38 HE2 0.05 -0.10 -0.04 -0.04 2.99 2.86 2kfpA4 LYS 38 HE3 0.06 0.23 0.05 -0.04 2.99 3.29 2kfpA4 TRP 39 H 0.22 0.15 0.09 -0.55 7.97 7.88 2kfpA4 TRP 39 HA 0.05 0.01 0.41 -0.75 4.62 4.33 2kfpA4 TRP 39 HB2 0.05 0.10 0.03 -0.04 3.23 3.37 2kfpA4 TRP 39 HB3 -0.07 -0.04 -0.12 -0.04 3.23 2.96 2kfpA4 TRP 39 HD1 -0.70 -0.32 0.01 -0.04 7.22 6.17 2kfpA4 TRP 39 HE1 -0.38 -0.03 -0.24 -0.04 10.20 9.50 2kfpA4 TRP 39 HE3 0.11 0.02 -0.01 -0.04 7.59 7.67 2kfpA4 TRP 39 HZ2 0.24 -0.04 -0.10 -0.04 7.44 7.49 2kfpA4 TRP 39 HZ3 0.19 -0.01 -0.24 -0.04 7.13 7.03 2kfpA4 TRP 39 HH2 0.25 -0.02 -0.05 -0.04 7.19 7.34 2kfpA4 TYR 40 H -0.12 0.09 0.07 -0.55 8.29 7.78 2kfpA4 TYR 40 HA -0.40 0.21 0.86 -0.75 4.56 4.48 2kfpA4 TYR 40 HB2 -0.41 -0.04 0.07 -0.04 3.06 2.65 2kfpA4 TYR 40 HB3 -0.56 -0.02 -0.07 -0.04 2.98 2.28 2kfpA4 TYR 40 HD2 -0.14 -0.04 -0.10 -0.04 7.15 6.82 2kfpA4 TYR 40 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 2kfpA4 ALA 41 H -0.34 0.41 0.23 -0.55 8.40 8.17 2kfpA4 ALA 41 HA -0.25 0.13 0.75 -0.75 4.34 4.22 2kfpA4 ALA 41 HB3 -0.30 0.04 -0.01 -0.04 1.41 1.10 2kfpA4 LEU 42 H -0.02 0.12 0.30 -0.55 8.37 8.22 2kfpA4 LEU 42 HA 0.23 0.06 0.99 -0.75 4.35 4.88 2kfpA4 LEU 42 HB2 0.18 0.12 0.05 -0.04 1.64 1.94 2kfpA4 LEU 42 HB3 0.10 0.02 -0.01 -0.04 1.64 1.71 2kfpA4 LEU 42 HG 0.01 -0.10 0.17 -0.04 1.64 1.67 2kfpA4 LEU 42 HD13 0.09 0.01 -0.10 -0.04 0.93 0.89 2kfpA4 LEU 42 HD23 -0.14 -0.02 -0.18 -0.04 0.89 0.51 2kfpA4 LEU 43 H 0.25 0.53 0.33 -0.55 8.37 8.94 2kfpA4 LEU 43 HA -0.04 0.33 1.14 -0.75 4.35 5.02 2kfpA4 LEU 43 HB2 0.19 -0.03 0.02 -0.04 1.64 1.78 2kfpA4 LEU 43 HB3 0.28 -0.01 0.18 -0.04 1.64 2.05 2kfpA4 LEU 43 HG -0.08 0.11 0.10 -0.04 1.64 1.73 2kfpA4 LEU 43 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2kfpA4 LEU 43 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.72 2kfpA4 MET 44 H -0.09 0.50 0.41 -0.55 8.47 8.75 2kfpA4 MET 44 HA -0.42 0.14 0.70 -0.75 4.52 4.18 2kfpA4 MET 44 HB2 -0.67 0.02 -0.05 -0.04 2.15 1.41 2kfpA4 MET 44 HB3 -0.35 0.07 -0.04 -0.04 2.03 1.68 2kfpA4 MET 44 HG2 -0.01 -0.02 -0.35 -0.04 2.63 2.21 2kfpA4 MET 44 HG3 -0.07 -0.01 -0.10 -0.04 2.56 2.34 2kfpA4 MET 44 HE3 0.11 0.00 -0.12 -0.04 2.10 2.05 2kfpA4 ASP 45 H -0.53 0.19 0.13 -0.55 8.40 7.63 2kfpA4 ASP 45 HA -0.10 0.32 0.94 -0.75 4.63 5.04 2kfpA4 ASP 45 HB2 -0.06 -0.03 -0.06 -0.04 2.71 2.52 2kfpA4 ASP 45 HB3 -0.09 -0.03 -0.01 -0.04 2.70 2.53 2kfpA4 ILE 46 H -0.06 0.46 0.30 -0.55 8.25 8.40 2kfpA4 ILE 46 HA -0.05 0.20 0.90 -0.75 4.18 4.48 2kfpA4 ILE 46 HB -0.06 0.02 0.01 -0.04 1.89 1.82 2kfpA4 ILE 46 HG12 -0.00 0.03 0.01 -0.04 1.49 1.49 2kfpA4 ILE 46 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.12 2kfpA4 ILE 46 HG23 -0.08 -0.00 -0.25 -0.04 0.93 0.55 2kfpA4 ILE 46 HD13 0.16 -0.00 -0.10 -0.04 0.88 0.89 2kfpA4 PRO 47 HA -0.02 0.06 0.19 -0.51 4.44 4.16 2kfpA4 PRO 47 HB2 -0.03 -0.09 0.03 -0.04 2.28 2.15 2kfpA4 PRO 47 HB3 -0.02 0.05 0.03 -0.04 2.02 2.03 2kfpA4 PRO 47 HG2 -0.04 0.06 0.06 -0.04 2.03 2.08 2kfpA4 PRO 47 HG3 -0.02 0.08 0.05 -0.04 2.03 2.10 2kfpA4 PRO 47 HD2 -0.06 0.12 0.19 -0.04 3.68 3.89 2kfpA4 PRO 47 HD3 -0.03 0.20 0.17 -0.04 3.65 3.95 2kfpA4 ALA 48 H -0.03 0.45 0.15 -0.55 8.40 8.43 2kfpA4 ALA 48 HA -0.05 0.11 0.46 -0.75 4.34 4.11 2kfpA4 ALA 48 HB3 -0.04 -0.04 0.06 -0.04 1.41 1.35 2kfpA4 GLU 49 H -0.03 -0.02 -0.28 -0.55 8.60 7.72 2kfpA4 GLU 49 HA -0.04 0.30 0.34 -0.75 4.29 4.14 2kfpA4 GLU 49 HB2 -0.02 0.08 -0.03 -0.04 2.09 2.08 2kfpA4 GLU 49 HB3 -0.02 -0.10 0.11 -0.04 1.99 1.94 2kfpA4 GLU 49 HG2 -0.02 -0.15 -0.01 -0.04 2.34 2.12 2kfpA4 GLU 49 HG3 -0.02 0.06 -0.12 -0.04 2.34 2.22 2kfpA4 LYS 50 H -0.03 0.21 -0.48 -0.55 8.42 7.57 2kfpA4 LYS 50 HA -0.00 0.07 0.38 -0.75 4.32 4.01 2kfpA4 LYS 50 HB2 0.01 0.17 0.03 -0.04 1.87 2.04 2kfpA4 LYS 50 HB3 0.07 0.01 -0.05 -0.04 1.79 1.78 2kfpA4 LYS 50 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 2kfpA4 LYS 50 HG3 -0.03 -0.11 -0.01 -0.04 1.46 1.27 2kfpA4 LYS 50 HD2 -0.08 0.01 -0.00 -0.04 1.69 1.57 2kfpA4 LYS 50 HD3 -0.16 0.01 -0.02 -0.04 1.68 1.47 2kfpA4 LYS 50 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.87 2kfpA4 LYS 50 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.86 2kfpA4 ILE 51 H -0.07 0.20 -0.27 -0.55 8.25 7.56 2kfpA4 ILE 51 HA -0.12 0.18 0.45 -0.75 4.18 3.94 2kfpA4 ILE 51 HB -0.58 0.01 0.13 -0.04 1.89 1.42 2kfpA4 ILE 51 HG12 -0.11 -0.02 0.12 -0.04 1.49 1.44 2kfpA4 ILE 51 HG13 -0.25 -0.09 -0.00 -0.04 1.21 0.83 2kfpA4 ILE 51 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.79 2kfpA4 ILE 51 HD13 -0.13 -0.02 -0.01 -0.04 0.88 0.68 2kfpA4 GLY 52 H -0.09 0.28 -1.18 -0.55 8.43 6.89 2kfpA4 GLY 52 HA2 -0.06 0.01 0.25 -0.51 4.01 3.70 2kfpA4 GLY 52 HA3 -0.11 0.09 0.47 -0.51 4.01 3.94 2kfpA4 ILE 53 H -0.21 0.12 -0.67 -0.55 8.25 6.95 2kfpA4 ILE 53 HA -0.08 0.08 0.55 -0.75 4.18 3.98 2kfpA4 ILE 53 HB -0.13 0.01 0.02 -0.04 1.89 1.75 2kfpA4 ILE 53 HG12 -0.10 0.01 -0.08 -0.04 1.49 1.27 2kfpA4 ILE 53 HG13 -0.46 0.15 -0.16 -0.04 1.21 0.70 2kfpA4 ILE 53 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.59 2kfpA4 ILE 53 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 2kfpA4 ASN 54 H -0.03 0.20 0.10 -0.55 8.53 8.26 2kfpA4 ASN 54 HA -0.03 0.01 0.55 -0.75 4.76 4.54 2kfpA4 ASN 54 HB2 -0.01 0.01 0.21 -0.04 2.88 3.05 2kfpA4 ASN 54 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 2kfpA4 ASN 54 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2kfpA4 ASN 54 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 2kfpA4 GLY 55 H -0.02 -0.08 0.17 -0.55 8.43 7.94 2kfpA4 GLY 55 HA2 -0.01 0.21 0.62 -0.51 4.01 4.32 2kfpA4 GLY 55 HA3 -0.02 0.04 0.20 -0.51 4.01 3.73 2kfpA4 ASP 56 H -0.02 -0.10 0.18 -0.55 8.40 7.91 2kfpA4 ASP 56 HA -0.02 -0.06 0.35 -0.75 4.63 4.16 2kfpA4 ASP 56 HB2 -0.01 -0.03 -0.09 -0.04 2.71 2.54 2kfpA4 ASP 56 HB3 -0.01 0.22 -0.05 -0.04 2.70 2.82 2kfpA4 LYS 57 H -0.02 -0.10 -0.76 -0.55 8.42 6.99 2kfpA4 LYS 57 HA -0.01 0.18 0.85 -0.75 4.32 4.59 2kfpA4 LYS 57 HB2 -0.01 0.05 0.02 -0.04 1.87 1.90 2kfpA4 LYS 57 HB3 -0.01 0.13 -0.02 -0.04 1.79 1.85 2kfpA4 LYS 57 HG2 -0.02 -0.19 -0.08 -0.04 1.46 1.13 2kfpA4 LYS 57 HG3 -0.01 0.01 -0.23 -0.04 1.46 1.18 2kfpA4 LYS 57 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.64 2kfpA4 LYS 57 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 2kfpA4 LYS 57 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2kfpA4 LYS 57 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.95 2kfpA4 ARG 58 H -0.01 0.16 0.12 -0.55 8.46 8.18 2kfpA4 ARG 58 HA -0.02 0.03 0.30 -0.75 4.34 3.90 2kfpA4 ARG 58 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.93 2kfpA4 ARG 58 HB3 -0.02 0.03 -0.13 -0.04 1.80 1.64 2kfpA4 ARG 58 HG2 -0.01 0.01 -0.16 -0.04 1.67 1.46 2kfpA4 ARG 58 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.59 2kfpA4 ARG 58 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2kfpA4 ARG 58 HD3 0.01 0.03 -0.06 -0.04 3.22 3.15 2kfpA4 VAL 59 H -0.03 0.42 0.19 -0.55 8.24 8.27 2kfpA4 VAL 59 HA -0.02 0.15 0.83 -0.75 4.13 4.33 2kfpA4 VAL 59 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 2kfpA4 VAL 59 HG13 -0.02 0.02 -0.29 -0.04 0.97 0.64 2kfpA4 VAL 59 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 2kfpA4 ASP 60 H -0.02 0.12 0.20 -0.55 8.40 8.16 2kfpA4 ASP 60 HA -0.06 0.21 0.81 -0.75 4.63 4.83 2kfpA4 ASP 60 HB2 -0.02 -0.02 0.20 -0.04 2.71 2.83 2kfpA4 ASP 60 HB3 -0.05 0.05 0.02 -0.04 2.70 2.68 2kfpA4 VAL 61 H -0.07 0.48 0.45 -0.55 8.24 8.55 2kfpA4 VAL 61 HA -0.06 0.25 1.09 -0.75 4.13 4.66 2kfpA4 VAL 61 HB -0.00 0.01 0.09 -0.04 2.12 2.18 2kfpA4 VAL 61 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.67 2kfpA4 VAL 61 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 2kfpA4 ILE 62 H -0.09 0.35 0.37 -0.55 8.25 8.34 2kfpA4 ILE 62 HA -0.13 0.38 1.09 -0.75 4.18 4.77 2kfpA4 ILE 62 HB -0.34 0.05 0.02 -0.04 1.89 1.58 2kfpA4 ILE 62 HG12 -0.20 -0.03 0.04 -0.04 1.49 1.26 2kfpA4 ILE 62 HG13 -0.11 0.02 -0.08 -0.04 1.21 1.00 2kfpA4 ILE 62 HG23 -0.80 -0.04 -0.24 -0.04 0.93 -0.20 2kfpA4 ILE 62 HD13 -0.24 0.00 -0.10 -0.04 0.88 0.50 2kfpA4 ASP 63 H -0.06 0.19 0.34 -0.55 8.40 8.33 2kfpA4 ASP 63 HA -0.02 0.31 0.76 -0.75 4.63 4.93 2kfpA4 ASP 63 HB2 -0.07 0.01 0.12 -0.04 2.71 2.72 2kfpA4 ASP 63 HB3 -0.14 -0.18 0.19 -0.04 2.70 2.53 2kfpA4 LEU 64 H 0.02 0.43 0.35 -0.55 8.37 8.63 2kfpA4 LEU 64 HA 0.01 0.14 0.93 -0.75 4.35 4.68 2kfpA4 LEU 64 HB2 0.03 0.00 -0.16 -0.04 1.64 1.47 2kfpA4 LEU 64 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 2kfpA4 LEU 64 HG 0.08 -0.04 -0.12 -0.04 1.64 1.51 2kfpA4 LEU 64 HD13 0.12 -0.05 -0.18 -0.04 0.93 0.79 2kfpA4 LEU 64 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.89 2kfpA4 LYS 65 H 0.05 0.14 0.16 -0.55 8.42 8.23 2kfpA4 LYS 65 HA 0.26 0.36 0.83 -0.75 4.32 5.01 2kfpA4 LYS 65 HB2 0.16 -0.03 0.15 -0.04 1.87 2.11 2kfpA4 LYS 65 HB3 0.19 -0.05 0.17 -0.04 1.79 2.07 2kfpA4 LYS 65 HG2 0.29 0.28 0.17 -0.04 1.46 2.16 2kfpA4 LYS 65 HG3 0.32 -0.12 0.04 -0.04 1.46 1.65 2kfpA4 LYS 65 HD2 0.23 -0.04 -0.12 -0.04 1.69 1.72 2kfpA4 LYS 65 HD3 0.18 -0.01 -0.58 -0.04 1.68 1.23 2kfpA4 LYS 65 HE2 0.22 -0.04 -0.05 -0.04 2.99 3.08 2kfpA4 LYS 65 HE3 0.16 -0.03 -0.16 -0.04 2.99 2.92 2kfpA4 VAL 66 H 0.13 0.58 0.28 -0.55 8.24 8.69 2kfpA4 VAL 66 HA 0.09 0.07 0.69 -0.75 4.13 4.23 2kfpA4 VAL 66 HB 0.04 -0.14 -0.19 -0.04 2.12 1.79 2kfpA4 VAL 66 HG13 0.07 0.06 -0.40 -0.04 0.97 0.67 2kfpA4 VAL 66 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 2kfpA4 GLN 67 H 0.04 0.07 0.10 -0.55 8.47 8.13 2kfpA4 GLN 67 HA -0.01 0.28 0.73 -0.75 4.36 4.61 2kfpA4 GLN 67 HB2 0.03 -0.05 0.16 -0.04 2.15 2.25 2kfpA4 GLN 67 HB3 0.00 -0.10 0.09 -0.04 2.02 1.98 2kfpA4 GLN 67 HG2 0.04 0.06 0.04 -0.04 2.40 2.50 2kfpA4 GLN 67 HG3 0.07 0.05 -0.08 -0.04 2.39 2.39 2kfpA4 GLN 67 HE21 0.04 0.02 0.02 -0.04 6.97 7.01 2kfpA4 GLN 67 HE22 0.06 0.04 0.02 -0.04 7.69 7.76 2kfpA4 PRO 68 HA -0.09 0.09 0.33 -0.51 4.44 4.26 2kfpA4 PRO 68 HB2 -0.05 0.04 -0.00 -0.04 2.28 2.22 2kfpA4 PRO 68 HB3 -0.08 0.04 0.10 -0.04 2.02 2.04 2kfpA4 PRO 68 HG2 -0.07 0.06 0.08 -0.04 2.03 2.07 2kfpA4 PRO 68 HG3 -0.18 0.03 0.08 -0.04 2.03 1.92 2kfpA4 PRO 68 HD2 -0.04 0.09 0.22 -0.04 3.68 3.91 2kfpA4 PRO 68 HD3 -0.14 0.25 0.20 -0.04 3.65 3.92 2kfpA4 GLU 69 H -0.02 0.05 -0.47 -0.55 8.60 7.62 2kfpA4 GLU 69 HA -0.02 0.18 0.69 -0.75 4.29 4.39 2kfpA4 GLU 69 HB2 -0.00 0.05 -0.02 -0.04 2.09 2.08 2kfpA4 GLU 69 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 2kfpA4 GLU 69 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2kfpA4 GLU 69 HG3 0.00 -0.11 0.02 -0.04 2.34 2.21 2kfpA4 LEU 70 H -0.00 0.05 -0.10 -0.55 8.37 7.77 2kfpA4 LEU 70 HA 0.01 0.12 0.62 -0.75 4.35 4.35 2kfpA4 LEU 70 HB2 0.03 -0.23 0.17 -0.04 1.64 1.56 2kfpA4 LEU 70 HB3 0.03 0.08 0.13 -0.04 1.64 1.83 2kfpA4 LEU 70 HG 0.02 -0.11 -0.01 -0.04 1.64 1.50 2kfpA4 LEU 70 HD13 0.05 0.02 0.03 -0.04 0.93 0.98 2kfpA4 LEU 70 HD23 0.02 0.03 -0.03 -0.04 0.89 0.86 2kfpA4 VAL 71 H -0.02 0.30 -0.42 -0.55 8.24 7.56 2kfpA4 VAL 71 HA -0.01 0.11 0.35 -0.75 4.13 3.82 2kfpA4 VAL 71 HB -0.04 0.10 -0.12 -0.04 2.12 2.01 2kfpA4 VAL 71 HG13 -0.04 -0.05 -0.08 -0.04 0.97 0.76 2kfpA4 VAL 71 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2kfpA4 GLY 72 H -0.02 0.21 -0.29 -0.55 8.43 7.79 2kfpA4 GLY 72 HA2 -0.03 0.09 0.35 -0.51 4.01 3.92 2kfpA4 GLY 72 HA3 -0.02 0.07 0.24 -0.51 4.01 3.79 2kfpA4 SER 73 H -0.01 0.16 -0.29 -0.55 8.46 7.77 2kfpA4 SER 73 HA -0.01 0.06 0.37 -0.75 4.49 4.16 2kfpA4 SER 73 HB2 0.00 -0.02 0.07 -0.04 3.95 3.97 2kfpA4 SER 73 HB3 0.01 0.05 0.07 -0.04 3.93 4.01 2kfpA4 LEU 74 H -0.01 0.24 -0.58 -0.55 8.37 7.47 2kfpA4 LEU 74 HA -0.01 0.09 0.62 -0.75 4.35 4.30 2kfpA4 LEU 74 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 2kfpA4 LEU 74 HB3 -0.00 0.10 0.06 -0.04 1.64 1.75 2kfpA4 LEU 74 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 2kfpA4 LEU 74 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 2kfpA4 LEU 74 HD23 0.00 0.00 -0.23 -0.04 0.89 0.63 2kfpA4 ARG 75 H -0.03 0.49 -0.07 -0.55 8.46 8.30 2kfpA4 ARG 75 HA -0.08 0.14 0.44 -0.75 4.34 4.09 2kfpA4 ARG 75 HB2 -0.04 0.01 0.09 -0.04 1.90 1.92 2kfpA4 ARG 75 HB3 -0.06 -0.04 0.06 -0.04 1.80 1.72 2kfpA4 ARG 75 HG2 -0.06 0.01 -0.09 -0.04 1.67 1.50 2kfpA4 ARG 75 HG3 -0.04 0.05 -0.04 -0.04 1.67 1.60 2kfpA4 ARG 75 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.02 2kfpA4 ARG 75 HD3 -0.04 -0.06 -0.17 -0.04 3.22 2.92 2kfpA4 LYS 76 H -0.04 0.15 -0.78 -0.55 8.42 7.20 2kfpA4 LYS 76 HA -0.05 0.05 0.50 -0.75 4.32 4.07 2kfpA4 LYS 76 HB2 -0.03 -0.10 0.09 -0.04 1.87 1.79 2kfpA4 LYS 76 HB3 -0.03 0.10 0.05 -0.04 1.79 1.88 2kfpA4 LYS 76 HG2 -0.02 -0.08 0.08 -0.04 1.46 1.40 2kfpA4 LYS 76 HG3 -0.03 0.12 -0.19 -0.04 1.46 1.33 2kfpA4 LYS 76 HD2 -0.02 -0.02 -0.27 -0.04 1.69 1.34 2kfpA4 LYS 76 HD3 -0.02 -0.09 -0.03 -0.04 1.68 1.51 2kfpA4 LYS 76 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2kfpA4 LYS 76 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.91 2kfpA4 LYS 77 H -0.06 0.29 -0.61 -0.55 8.42 7.49 2kfpA4 LYS 77 HA -0.04 0.08 0.69 -0.75 4.32 4.30 2kfpA4 LYS 77 HB2 -0.04 0.19 0.18 -0.04 1.87 2.15 2kfpA4 LYS 77 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 2kfpA4 LYS 77 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 2kfpA4 LYS 77 HG3 -0.02 0.11 0.00 -0.04 1.46 1.50 2kfpA4 LYS 77 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2kfpA4 LYS 77 HD3 -0.02 -0.08 -0.00 -0.04 1.68 1.54 2kfpA4 LYS 77 HE2 -0.00 0.11 0.01 -0.04 2.99 3.07 2kfpA4 LYS 77 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2kfpA4 PRO 78 HA -0.15 0.06 0.34 -0.51 4.44 4.19 2kfpA4 PRO 78 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.20 2kfpA4 PRO 78 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.02 2kfpA4 PRO 78 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 2kfpA4 PRO 78 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 2kfpA4 PRO 78 HD2 -0.04 0.01 0.22 -0.04 3.68 3.84 2kfpA4 PRO 78 HD3 -0.05 0.44 0.30 -0.04 3.65 4.31 2kfpA4 GLY 79 H -0.22 0.17 0.15 -0.55 8.43 7.98 2kfpA4 GLY 79 HA2 0.11 -0.04 0.39 -0.51 4.01 3.97 2kfpA4 GLY 79 HA3 0.00 0.11 0.74 -0.51 4.01 4.36 2kfpA4 ILE 80 H -0.25 0.32 -0.26 -0.55 8.25 7.50 2kfpA4 ILE 80 HA -0.01 0.05 1.02 -0.75 4.18 4.48 2kfpA4 ILE 80 HB -0.13 0.14 0.14 -0.04 1.89 2.00 2kfpA4 ILE 80 HG12 -0.03 -0.16 -0.15 -0.04 1.49 1.11 2kfpA4 ILE 80 HG13 -0.07 0.17 -0.20 -0.04 1.21 1.07 2kfpA4 ILE 80 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2kfpA4 ILE 80 HD13 -0.03 0.03 -0.01 -0.04 0.88 0.83 2kfpA4 TYR 81 H 0.16 0.36 0.26 -0.55 8.29 8.52 2kfpA4 TYR 81 HA -0.04 0.19 0.94 -0.75 4.56 4.90 2kfpA4 TYR 81 HB2 -0.06 -0.07 0.06 -0.04 3.06 2.95 2kfpA4 TYR 81 HB3 -0.05 0.07 0.07 -0.04 2.98 3.03 2kfpA4 TYR 81 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.03 2kfpA4 TYR 81 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.69 2kfpA4 PRO 82 HA -0.04 0.02 0.42 -0.51 4.44 4.33 2kfpA4 PRO 82 HB2 -0.04 0.12 0.02 -0.04 2.28 2.34 2kfpA4 PRO 82 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.97 2kfpA4 PRO 82 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 2kfpA4 PRO 82 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2kfpA4 PRO 82 HD2 0.09 0.10 0.21 -0.04 3.68 4.04 2kfpA4 PRO 82 HD3 -0.02 0.19 0.23 -0.04 3.65 4.01 2kfpA4 ALA 83 H -0.08 0.23 0.24 -0.55 8.40 8.24 2kfpA4 ALA 83 HA -0.45 -0.03 0.22 -0.75 4.34 3.33 2kfpA4 ALA 83 HB3 -0.05 0.09 -0.11 -0.04 1.41 1.29 2kfpA4 TYR 84 H -0.80 0.04 0.03 -0.55 8.29 7.01 2kfpA4 TYR 84 HA -0.21 0.18 0.47 -0.75 4.56 4.24 2kfpA4 TYR 84 HB2 0.01 -0.11 0.15 -0.04 3.06 3.07 2kfpA4 TYR 84 HB3 -0.09 0.01 0.04 -0.04 2.98 2.90 2kfpA4 TYR 84 HD2 0.01 0.05 -0.02 -0.04 7.15 7.15 2kfpA4 TYR 84 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.73 2kfpA4 HIS 85 H 0.26 0.15 0.07 -0.55 8.41 8.34 2kfpA4 HIS 85 HA 0.05 0.14 0.74 -0.75 4.63 4.80 2kfpA4 HIS 85 HB2 0.09 -0.03 0.02 -0.04 3.26 3.30 2kfpA4 HIS 85 HB3 0.04 -0.04 -0.01 -0.04 3.20 3.15 2kfpA4 HIS 85 HD2 0.07 -0.04 -0.13 -0.04 6.97 6.81 2kfpA4 HIS 85 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 2kfpA4 MET 86 H 0.09 0.11 0.04 -0.55 8.47 8.16 2kfpA4 MET 86 HA -0.02 -0.06 0.38 -0.75 4.52 4.07 2kfpA4 MET 86 HB2 0.05 0.23 -0.13 -0.04 2.15 2.26 2kfpA4 MET 86 HB3 -0.06 -0.04 0.07 -0.04 2.03 1.96 2kfpA4 MET 86 HG2 0.06 -0.06 -0.16 -0.04 2.63 2.43 2kfpA4 MET 86 HG3 0.02 0.05 -0.07 -0.04 2.56 2.51 2kfpA4 MET 86 HE3 -0.03 0.00 0.03 -0.04 2.10 2.05 2kfpA4 ASN 87 H -0.15 0.12 0.14 -0.55 8.53 8.09 2kfpA4 ASN 87 HA -0.29 -0.05 0.36 -0.75 4.76 4.02 2kfpA4 ASN 87 HB2 -0.55 0.30 -0.19 -0.04 2.88 2.40 2kfpA4 ASN 87 HB3 -1.63 -0.06 0.20 -0.04 2.79 1.25 2kfpA4 ASN 87 HD21 -0.92 0.08 -0.11 -0.04 7.03 6.04 2kfpA4 ASN 87 HD22 -0.66 0.01 -0.04 -0.04 7.74 7.01 2kfpA4 LYS 88 H -0.10 -0.04 -0.37 -0.55 8.42 7.36 2kfpA4 LYS 88 HA -0.06 0.15 0.31 -0.75 4.32 3.97 2kfpA4 LYS 88 HB2 -0.05 -0.01 -0.10 -0.04 1.87 1.68 2kfpA4 LYS 88 HB3 -0.07 -0.11 0.02 -0.04 1.79 1.59 2kfpA4 LYS 88 HG2 -0.06 0.02 -0.19 -0.04 1.46 1.19 2kfpA4 LYS 88 HG3 -0.06 0.04 -0.03 -0.04 1.46 1.36 2kfpA4 LYS 88 HD2 -0.04 0.07 -0.04 -0.04 1.69 1.63 2kfpA4 LYS 88 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.54 2kfpA4 LYS 88 HE2 -0.04 -0.09 -0.04 -0.04 2.99 2.78 2kfpA4 LYS 88 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.82 2kfpA4 GLU 89 H -0.14 -0.07 -0.11 -0.55 8.60 7.73 2kfpA4 GLU 89 HA -0.10 0.16 0.41 -0.75 4.29 4.01 2kfpA4 GLU 89 HB2 -0.19 -0.01 -0.08 -0.04 2.09 1.77 2kfpA4 GLU 89 HB3 -0.14 -0.00 0.03 -0.04 1.99 1.83 2kfpA4 GLU 89 HG2 -0.27 -0.18 0.07 -0.04 2.34 1.92 2kfpA4 GLU 89 HG3 -0.75 0.12 -0.14 -0.04 2.34 1.53 2kfpA4 HIS 90 H -0.27 -0.20 -0.29 -0.55 8.41 7.11 2kfpA4 HIS 90 HA -0.10 0.14 0.48 -0.75 4.63 4.40 2kfpA4 HIS 90 HB2 -0.87 -0.12 0.15 -0.04 3.26 2.39 2kfpA4 HIS 90 HB3 -0.71 0.04 0.01 -0.04 3.20 2.50 2kfpA4 HIS 90 HD2 -0.31 -0.14 0.07 -0.04 6.97 6.56 2kfpA4 HIS 90 HE1 -0.05 0.02 0.02 -0.04 7.75 7.69 2kfpA4 TRP 91 H -0.17 0.55 -0.03 -0.55 7.97 7.77 2kfpA4 TRP 91 HA -0.00 0.18 0.82 -0.75 4.62 4.86 2kfpA4 TRP 91 HB2 -0.02 0.05 0.02 -0.04 3.23 3.23 2kfpA4 TRP 91 HB3 -0.02 -0.06 0.01 -0.04 3.23 3.12 2kfpA4 TRP 91 HD1 0.01 0.27 -0.43 -0.04 7.22 7.03 2kfpA4 TRP 91 HE1 -0.20 0.00 -0.09 -0.04 10.20 9.87 2kfpA4 TRP 91 HE3 0.01 0.05 -0.05 -0.04 7.59 7.56 2kfpA4 TRP 91 HZ2 -0.44 0.01 -0.05 -0.04 7.44 6.92 2kfpA4 TRP 91 HZ3 -0.01 0.01 -0.06 -0.04 7.13 7.02 2kfpA4 TRP 91 HH2 -0.14 -0.01 -0.05 -0.04 7.19 6.95 2kfpA4 ILE 92 H 0.15 0.15 0.26 -0.55 8.25 8.27 2kfpA4 ILE 92 HA -0.01 0.07 0.88 -0.75 4.18 4.36 2kfpA4 ILE 92 HB 0.03 -0.05 -0.05 -0.04 1.89 1.77 2kfpA4 ILE 92 HG12 0.07 0.01 -0.52 -0.04 1.49 1.01 2kfpA4 ILE 92 HG13 0.03 -0.08 -0.20 -0.04 1.21 0.92 2kfpA4 ILE 92 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 2kfpA4 ILE 92 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 2kfpA4 THR 93 H -0.06 0.45 0.13 -0.55 8.28 8.25 2kfpA4 THR 93 HA -0.04 0.13 0.87 -0.75 4.39 4.59 2kfpA4 THR 93 HB -0.04 -0.05 -0.07 -0.04 4.32 4.12 2kfpA4 THR 93 HG23 -0.48 -0.04 -0.18 -0.04 1.22 0.49 2kfpA4 VAL 94 H -0.02 0.37 0.29 -0.55 8.24 8.33 2kfpA4 VAL 94 HA 0.01 0.18 0.91 -0.75 4.13 4.48 2kfpA4 VAL 94 HB -0.04 -0.09 0.14 -0.04 2.12 2.08 2kfpA4 VAL 94 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 2kfpA4 VAL 94 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.75 2kfpA4 LEU 95 H 0.05 0.43 0.19 -0.55 8.37 8.49 2kfpA4 LEU 95 HA 0.01 0.10 0.80 -0.75 4.35 4.50 2kfpA4 LEU 95 HB2 0.13 0.08 0.17 -0.04 1.64 1.99 2kfpA4 LEU 95 HB3 0.09 0.04 0.35 -0.04 1.64 2.08 2kfpA4 LEU 95 HG 0.02 -0.25 -0.18 -0.04 1.64 1.19 2kfpA4 LEU 95 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2kfpA4 LEU 95 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2kfpA4 LEU 96 H -0.03 0.49 0.37 -0.55 8.37 8.65 2kfpA4 LEU 96 HA -0.02 0.07 0.41 -0.75 4.35 4.07 2kfpA4 LEU 96 HB2 -0.04 -0.00 0.16 -0.04 1.64 1.72 2kfpA4 LEU 96 HB3 -0.02 0.21 0.02 -0.04 1.64 1.81 2kfpA4 LEU 96 HG -0.10 0.02 -0.05 -0.04 1.64 1.47 2kfpA4 LEU 96 HD13 -0.19 -0.03 -0.23 -0.04 0.93 0.44 2kfpA4 LEU 96 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 2kfpA4 ASN 97 H -0.01 0.09 0.03 -0.55 8.53 8.10 2kfpA4 ASN 97 HA 0.00 0.13 0.46 -0.75 4.76 4.60 2kfpA4 ASN 97 HB2 -0.00 -0.16 0.19 -0.04 2.88 2.87 2kfpA4 ASN 97 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 2kfpA4 ASN 97 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 2kfpA4 ASN 97 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71 2kfpA4 GLY 98 H 0.01 0.06 -1.06 -0.55 8.43 6.90 2kfpA4 GLY 98 HA2 0.03 0.03 0.45 -0.51 4.01 4.01 2kfpA4 GLY 98 HA3 0.03 0.03 0.36 -0.51 4.01 3.93 2kfpA4 PRO 99 HA -0.00 0.13 0.44 -0.51 4.44 4.50 2kfpA4 PRO 99 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 2kfpA4 PRO 99 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 2kfpA4 PRO 99 HG2 -0.01 0.14 -0.15 -0.04 2.03 1.98 2kfpA4 PRO 99 HG3 0.00 -0.02 -0.03 -0.04 2.03 1.94 2kfpA4 PRO 99 HD2 0.02 0.13 0.16 -0.04 3.68 3.95 2kfpA4 PRO 99 HD3 0.03 0.08 0.16 -0.04 3.65 3.87 2kfpA4 LEU 100 H -0.01 0.09 -0.56 -0.55 8.37 7.35 2kfpA4 LEU 100 HA -0.02 -0.03 0.40 -0.75 4.35 3.93 2kfpA4 LEU 100 HB2 -0.01 0.16 0.04 -0.04 1.64 1.78 2kfpA4 LEU 100 HB3 -0.02 -0.06 -0.11 -0.04 1.64 1.41 2kfpA4 LEU 100 HG -0.01 -0.05 -0.10 -0.04 1.64 1.44 2kfpA4 LEU 100 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2kfpA4 LEU 100 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.83 2kfpA4 GLY 101 H -0.04 0.06 0.22 -0.55 8.43 8.12 2kfpA4 GLY 101 HA2 -0.05 0.25 0.66 -0.51 4.01 4.36 2kfpA4 GLY 101 HA3 -0.06 -0.05 0.38 -0.51 4.01 3.77 2kfpA4 ALA 102 H -0.11 0.23 0.18 -0.55 8.40 8.16 2kfpA4 ALA 102 HA -0.29 0.13 0.38 -0.75 4.34 3.80 2kfpA4 ALA 102 HB3 -0.26 0.03 0.10 -0.04 1.41 1.23 2kfpA4 LYS 103 H -0.17 0.10 -0.11 -0.55 8.42 7.68 2kfpA4 LYS 103 HA -0.15 0.11 0.41 -0.75 4.32 3.94 2kfpA4 LYS 103 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.81 2kfpA4 LYS 103 HB3 -0.03 0.07 -0.00 -0.04 1.79 1.78 2kfpA4 LYS 103 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 2kfpA4 LYS 103 HG3 -0.08 -0.06 0.06 -0.04 1.46 1.34 2kfpA4 LYS 103 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 2kfpA4 LYS 103 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2kfpA4 LYS 103 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 2kfpA4 LYS 103 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2kfpA4 GLU 104 H -0.09 0.02 -0.32 -0.55 8.60 7.67 2kfpA4 GLU 104 HA -0.02 0.07 0.41 -0.75 4.29 4.00 2kfpA4 GLU 104 HB2 -0.04 0.04 0.16 -0.04 2.09 2.21 2kfpA4 GLU 104 HB3 -0.02 0.08 0.03 -0.04 1.99 2.04 2kfpA4 GLU 104 HG2 -0.04 -0.13 0.06 -0.04 2.34 2.19 2kfpA4 GLU 104 HG3 -0.03 0.06 0.08 -0.04 2.34 2.41 2kfpA4 ILE 105 H -0.10 0.62 -0.16 -0.55 8.25 8.06 2kfpA4 ILE 105 HA 0.02 0.05 0.37 -0.75 4.18 3.86 2kfpA4 ILE 105 HB -0.10 0.04 0.09 -0.04 1.89 1.88 2kfpA4 ILE 105 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.32 2kfpA4 ILE 105 HG13 -0.04 0.05 -0.09 -0.04 1.21 1.09 2kfpA4 ILE 105 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 2kfpA4 ILE 105 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.59 2kfpA4 HIS 106 H -0.14 0.63 -0.18 -0.55 8.41 8.18 2kfpA4 HIS 106 HA -0.26 0.01 0.38 -0.75 4.63 4.00 2kfpA4 HIS 106 HB2 -0.07 0.07 0.18 -0.04 3.26 3.40 2kfpA4 HIS 106 HB3 -0.07 -0.04 0.00 -0.04 3.20 3.05 2kfpA4 HIS 106 HD2 -0.43 -0.07 -0.10 -0.04 6.97 6.32 2kfpA4 HIS 106 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.60 2kfpA4 SER 107 H 0.06 0.54 -0.23 -0.55 8.46 8.28 2kfpA4 SER 107 HA 0.07 -0.00 0.41 -0.75 4.49 4.22 2kfpA4 SER 107 HB2 0.04 -0.05 0.03 -0.04 3.95 3.93 2kfpA4 SER 107 HB3 0.04 0.01 0.12 -0.04 3.93 4.06 2kfpA4 LEU 108 H 0.06 0.52 -0.20 -0.55 8.37 8.20 2kfpA4 LEU 108 HA 0.08 0.01 0.43 -0.75 4.35 4.11 2kfpA4 LEU 108 HB2 0.07 0.10 0.16 -0.04 1.64 1.93 2kfpA4 LEU 108 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.65 2kfpA4 LEU 108 HG 0.03 0.15 0.09 -0.04 1.64 1.87 2kfpA4 LEU 108 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2kfpA4 LEU 108 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2kfpA4 ILE 109 H 0.12 0.61 -0.16 -0.55 8.25 8.27 2kfpA4 ILE 109 HA 0.31 0.02 0.42 -0.75 4.18 4.18 2kfpA4 ILE 109 HB 0.10 0.10 0.16 -0.04 1.89 2.21 2kfpA4 ILE 109 HG12 0.32 -0.03 -0.01 -0.04 1.49 1.73 2kfpA4 ILE 109 HG13 0.17 0.14 0.05 -0.04 1.21 1.53 2kfpA4 ILE 109 HG23 0.38 -0.02 -0.11 -0.04 0.93 1.15 2kfpA4 ILE 109 HD13 0.10 -0.03 -0.12 -0.04 0.88 0.78 2kfpA4 GLU 110 H 0.13 0.62 -0.16 -0.55 8.60 8.64 2kfpA4 GLU 110 HA 0.12 0.01 0.41 -0.75 4.29 4.08 2kfpA4 GLU 110 HB2 0.07 0.04 0.13 -0.04 2.09 2.29 2kfpA4 GLU 110 HB3 0.09 0.11 0.16 -0.04 1.99 2.30 2kfpA4 GLU 110 HG2 0.09 -0.03 -0.15 -0.04 2.34 2.21 2kfpA4 GLU 110 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 2kfpA4 ASP 111 H 0.13 0.55 -0.22 -0.55 8.40 8.32 2kfpA4 ASP 111 HA 0.12 -0.02 0.44 -0.75 4.63 4.41 2kfpA4 ASP 111 HB2 0.11 0.16 0.20 -0.04 2.71 3.15 2kfpA4 ASP 111 HB3 0.10 -0.08 0.03 -0.04 2.70 2.71 2kfpA4 SER 112 H 0.22 0.60 -0.16 -0.55 8.46 8.58 2kfpA4 SER 112 HA 0.24 0.01 0.47 -0.75 4.49 4.45 2kfpA4 SER 112 HB2 0.47 -0.09 0.13 -0.04 3.95 4.41 2kfpA4 SER 112 HB3 0.27 0.06 0.16 -0.04 3.93 4.39 2kfpA4 PHE 113 H 0.35 0.57 -0.27 -0.55 8.34 8.43 2kfpA4 PHE 113 HA -0.16 -0.00 0.37 -0.75 4.62 4.07 2kfpA4 PHE 113 HB2 -0.08 0.02 0.09 -0.04 3.15 3.14 2kfpA4 PHE 113 HB3 -0.00 0.15 0.19 -0.04 3.06 3.36 2kfpA4 PHE 113 HD2 -0.26 -0.00 -0.10 -0.04 7.28 6.88 2kfpA4 PHE 113 HE2 -0.16 -0.03 -0.06 -0.04 7.38 7.10 2kfpA4 PHE 113 HZ -0.11 -0.01 -0.04 -0.04 7.32 7.11 2kfpA4 GLN 114 H 0.22 0.48 -0.12 -0.55 8.47 8.51 2kfpA4 GLN 114 HA -0.08 0.03 0.48 -0.75 4.36 4.04 2kfpA4 GLN 114 HB2 0.11 0.10 0.13 -0.04 2.15 2.45 2kfpA4 GLN 114 HB3 0.06 -0.06 0.05 -0.04 2.02 2.04 2kfpA4 GLN 114 HG2 0.16 -0.03 0.03 -0.04 2.40 2.51 2kfpA4 GLN 114 HG3 0.27 0.08 0.06 -0.04 2.39 2.77 2kfpA4 GLN 114 HE21 0.11 0.00 -0.01 -0.04 6.97 7.03 2kfpA4 GLN 114 HE22 0.07 -0.04 -0.01 -0.04 7.69 7.66 2kfpA4 LEU 115 H 0.11 0.44 -0.32 -0.55 8.37 8.05 2kfpA4 LEU 115 HA 0.07 -0.02 0.42 -0.75 4.35 4.07 2kfpA4 LEU 115 HB2 0.12 0.08 0.13 -0.04 1.64 1.93 2kfpA4 LEU 115 HB3 0.18 0.13 0.17 -0.04 1.64 2.08 2kfpA4 LEU 115 HG 0.13 0.00 -0.20 -0.04 1.64 1.53 2kfpA4 LEU 115 HD13 0.08 -0.03 0.04 -0.04 0.93 0.97 2kfpA4 LEU 115 HD23 0.13 -0.00 -0.11 -0.04 0.89 0.86 2kfpA4 THR 116 H 0.11 0.58 -0.21 -0.55 8.28 8.21 2kfpA4 THR 116 HA 0.12 0.07 0.66 -0.75 4.39 4.49 2kfpA4 THR 116 HB 0.27 -0.15 0.21 -0.04 4.32 4.61 2kfpA4 THR 116 HG23 0.33 -0.01 0.01 -0.04 1.22 1.51 2kfpA4 ARG 117 H -0.07 0.22 -0.88 -0.55 8.46 7.18 2kfpA4 ARG 117 HA -0.37 0.03 0.33 -0.75 4.34 3.57 2kfpA4 ARG 117 HB2 -0.13 0.08 0.23 -0.04 1.90 2.04 2kfpA4 ARG 117 HB3 -0.04 -0.14 0.13 -0.04 1.80 1.71 2kfpA4 ARG 117 HG2 -0.07 0.02 -0.08 -0.04 1.67 1.50 2kfpA4 ARG 117 HG3 -0.15 -0.02 0.02 -0.04 1.67 1.48 2kfpA4 ARG 117 HD2 -0.02 0.00 0.05 -0.04 3.22 3.22 2kfpA4 ARG 117 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 2kfpA4 LEU 118 H -0.02 0.15 -0.11 -0.55 8.37 7.85 2kfpA4 LEU 118 HA 0.03 0.12 0.54 -0.75 4.35 4.28 2kfpA4 LEU 118 HB2 -0.02 -0.05 -0.14 -0.04 1.64 1.38 2kfpA4 LEU 118 HB3 0.00 -0.05 0.12 -0.04 1.64 1.67 2kfpA4 LEU 118 HG -0.00 0.34 0.20 -0.04 1.64 2.13 2kfpA4 LEU 118 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2kfpA4 LEU 118 HD23 0.07 -0.02 0.04 -0.04 0.89 0.94 2kfpA4 GLU 119 H 0.08 0.25 -0.11 -0.55 8.60 8.27 2kfpA4 GLU 119 HA 0.12 0.16 0.79 -0.75 4.29 4.61 2kfpA4 GLU 119 HB2 0.10 0.04 0.13 -0.04 2.09 2.32 2kfpA4 GLU 119 HB3 0.15 -0.01 0.09 -0.04 1.99 2.17 2kfpA4 GLU 119 HG2 0.06 -0.15 -0.56 -0.04 2.34 1.64 2kfpA4 GLU 119 HG3 0.07 0.02 -0.05 -0.04 2.34 2.34 2kfpA4 HIS 120 H -0.07 0.18 -0.06 -0.55 8.41 7.92 2kfpA4 HIS 120 HA 0.01 0.15 0.66 -0.75 4.63 4.70 2kfpA4 HIS 120 HB2 -0.03 0.10 -0.18 -0.04 3.26 3.11 2kfpA4 HIS 120 HB3 -0.13 -0.09 0.06 -0.04 3.20 3.00 2kfpA4 HIS 120 HD2 -0.01 0.06 0.10 -0.04 6.97 7.07 2kfpA4 HIS 120 HE1 -0.12 -0.02 -0.03 -0.04 7.75 7.54 2kfpA4 HIS 121 H 0.01 0.13 0.13 -0.55 8.41 8.13 2kfpA4 HIS 121 HA -0.08 0.06 0.67 -0.75 4.63 4.52 2kfpA4 HIS 121 HB2 0.03 0.07 0.12 -0.04 3.26 3.45 2kfpA4 HIS 121 HB3 0.08 -0.10 0.03 -0.04 3.20 3.17 2kfpA4 HIS 121 HD2 0.12 0.05 0.02 -0.04 6.97 7.12 2kfpA4 HIS 121 HE1 0.12 0.02 -0.01 -0.04 7.75 7.83 2kfpA4 HIS 122 H 0.09 -0.14 0.28 -0.55 8.41 8.10 2kfpA4 HIS 122 HA 0.03 0.19 0.66 -0.75 4.63 4.75 2kfpA4 HIS 122 HB2 -0.25 -0.01 -0.03 -0.04 3.26 2.93 2kfpA4 HIS 122 HB3 -0.13 0.02 0.02 -0.04 3.20 3.07 2kfpA4 HIS 122 HD2 -0.11 0.15 -0.33 -0.04 6.97 6.64 2kfpA4 HIS 122 HE1 -0.02 0.03 0.00 -0.04 7.75 7.72 2kfpA4 HIS 123 H 0.09 -0.10 0.23 -0.55 8.41 8.09 2kfpA4 HIS 123 HA 0.10 0.15 0.45 -0.75 4.63 4.58 2kfpA4 HIS 123 HB2 0.12 -0.07 0.15 -0.04 3.26 3.43 2kfpA4 HIS 123 HB3 0.08 0.08 0.03 -0.04 3.20 3.35 2kfpA4 HIS 123 HD2 0.05 -0.00 0.09 -0.04 6.97 7.06 2kfpA4 HIS 123 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 2kfpA4 HIS 124 H 0.32 -0.07 -0.12 -0.55 8.41 8.00 2kfpA4 HIS 124 HA 0.05 0.10 0.40 -0.75 4.63 4.43 2kfpA4 HIS 124 HB2 -0.00 -0.03 0.06 -0.04 3.26 3.25 2kfpA4 HIS 124 HB3 -0.02 -0.03 -0.03 -0.04 3.20 3.08 2kfpA4 HIS 124 HD2 -0.06 -0.02 0.02 -0.04 6.97 6.86 2kfpA4 HIS 124 HE1 -0.26 0.01 -0.05 -0.04 7.75 7.40 2kfpA4 HIS 125 H 0.49 -0.08 -0.50 -0.55 8.41 7.78 2kfpA4 HIS 125 HA -0.02 0.15 0.17 -0.75 4.63 4.18 2kfpA4 HIS 125 HB2 -0.01 -0.00 0.03 -0.04 3.26 3.24 2kfpA4 HIS 125 HB3 -0.13 0.19 -0.18 -0.04 3.20 3.04 2kfpA4 HIS 125 HD2 0.07 0.01 -0.05 -0.04 6.97 6.95 2kfpA4 HIS 125 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.66