============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 2 1.040 -13.221 25.330 22.927 -99.200 -91.000 TRP6 2 1.020 -12.732 24.012 24.857 -99.200 -91.000 HIS 46 0.900 -18.401 28.912 40.216 -99.200 -91.000 HIS 49 0.900 -20.008 26.182 42.952 -99.200 -91.000 PHE 54 1.000 -28.712 16.364 46.383 -99.200 -91.000 HIS 76 0.900 -30.762 7.670 45.771 -99.200 -91.000 TYR 80 0.840 -42.366 12.786 38.999 -99.200 -91.000 TRP 95 1.040 -37.635 15.177 31.776 -99.200 -91.000 TRP6 95 1.020 -39.490 13.783 32.144 -99.200 -91.000 PHE 105 1.000 -41.501 -4.364 38.348 -99.200 -91.000 HIS 110 0.900 -36.897 1.624 28.195 -99.200 -91.000 TYR 114 0.840 -35.533 -0.640 24.238 -99.200 -91.000 HIS 121 0.900 -38.289 -8.376 37.019 -99.200 -91.000 TYR 141 0.840 -37.291 -19.666 48.829 -99.200 -91.000 PHE 153 1.000 -33.275 -10.383 54.727 -99.200 -91.000 TYR 174 0.840 -37.221 -5.763 41.780 -99.200 -91.000 TRP 178 1.040 -28.105 -16.505 44.110 -99.200 -91.000 TRP6 178 1.020 -28.440 -14.840 45.770 -99.200 -91.000 TYR 180 0.840 -26.924 -20.273 41.998 -99.200 -91.000 PHE 181 1.000 -22.412 -12.632 41.541 -99.200 -91.000 TYR 199 0.840 -13.853 5.405 29.609 -99.200 -91.000 TYR 215 0.840 -8.684 -6.694 41.543 -99.200 -91.000 PHE 240 1.000 -32.034 3.293 29.706 -99.200 -91.000 PHE 246 1.000 -26.966 6.748 30.500 -99.200 -91.000 PHE 251 1.000 -25.450 -10.039 38.992 -99.200 -91.000 HIS 268 0.900 -21.141 2.512 38.973 -99.200 -91.000 HIS 272 0.900 -14.645 6.803 41.119 -99.200 -91.000 TYR 273 0.840 -11.074 1.858 34.722 -99.200 -91.000 PHE 283 1.000 -14.916 11.180 37.504 -99.200 -91.000 HIS 286 0.900 -21.714 13.267 32.474 -99.200 -91.000 HIS 320 0.900 -10.718 9.734 56.771 -99.200 -91.000 HIS 336 0.900 -7.905 10.244 42.677 -99.200 -91.000 TYR 338 0.840 -13.617 10.269 47.091 -99.200 -91.000 HIS 351 0.900 -10.493 7.141 43.581 -99.200 -91.000 HIS 360 0.900 2.789 -10.912 39.482 -99.200 -91.000 HIS 365 0.900 3.862 -1.807 42.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k5iB1 MET 1 HA -0.03 0.01 0.14 -0.75 4.52 3.90 3k5iB1 MET 1 HB2 -0.04 0.02 0.07 -0.04 2.15 2.16 3k5iB1 MET 1 HB3 -0.22 0.04 0.05 -0.04 2.03 1.87 3k5iB1 MET 1 HG2 0.08 0.08 0.06 -0.04 2.63 2.80 3k5iB1 MET 1 HG3 0.17 -0.74 0.22 -0.04 2.56 2.17 3k5iB1 MET 1 HE3 0.24 0.02 0.04 -0.04 2.10 2.35 3k5iB1 TRP 2 H 0.08 0.13 0.10 -0.55 7.97 7.73 3k5iB1 TRP 2 HA -0.00 0.07 0.38 -0.75 4.62 4.32 3k5iB1 TRP 2 HB2 -0.00 0.07 0.11 -0.04 3.23 3.37 3k5iB1 TRP 2 HB3 -0.00 -0.03 0.14 -0.04 3.23 3.30 3k5iB1 TRP 2 HD1 0.00 -0.04 0.08 -0.04 7.22 7.22 3k5iB1 TRP 2 HE1 0.00 -0.01 0.01 -0.04 10.20 10.15 3k5iB1 TRP 2 HE3 0.00 0.02 -0.33 -0.04 7.59 7.24 3k5iB1 TRP 2 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.37 3k5iB1 TRP 2 HZ3 0.01 -0.01 -0.07 -0.04 7.13 7.02 3k5iB1 TRP 2 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 3k5iB1 ASN 3 H -0.83 -0.00 -0.79 -0.55 8.53 6.35 3k5iB1 ASN 3 HA -0.19 0.17 0.84 -0.75 4.76 4.83 3k5iB1 ASN 3 HB2 -0.55 0.11 0.02 -0.04 2.88 2.42 3k5iB1 ASN 3 HB3 -2.39 -0.09 -0.11 -0.04 2.79 0.16 3k5iB1 ASN 3 HD21 -0.40 -0.15 0.01 -0.04 7.03 6.45 3k5iB1 ASN 3 HD22 -0.42 0.54 0.14 -0.04 7.74 7.96 3k5iB1 SER 4 H -0.18 0.49 -0.07 -0.55 8.46 8.15 3k5iB1 SER 4 HA -0.14 0.10 0.66 -0.75 4.49 4.35 3k5iB1 SER 4 HB2 -0.09 -0.10 0.10 -0.04 3.95 3.82 3k5iB1 SER 4 HB3 -0.13 0.16 0.13 -0.04 3.93 4.04 3k5iB1 ARG 5 H -0.05 0.10 -0.09 -0.55 8.46 7.87 3k5iB1 ARG 5 HA -0.03 0.11 0.69 -0.75 4.34 4.35 3k5iB1 ARG 5 HB2 0.01 0.03 0.04 -0.04 1.90 1.94 3k5iB1 ARG 5 HB3 0.00 -0.03 0.03 -0.04 1.80 1.77 3k5iB1 ARG 5 HG2 0.01 -0.01 0.03 -0.04 1.67 1.67 3k5iB1 ARG 5 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 3k5iB1 ARG 5 HD2 0.04 0.00 0.02 -0.04 3.22 3.24 3k5iB1 ARG 5 HD3 0.04 0.04 0.05 -0.04 3.22 3.31 3k5iB1 LYS 6 H -0.02 0.08 0.18 -0.55 8.42 8.11 3k5iB1 LYS 6 HA -0.03 0.44 1.33 -0.75 4.32 5.31 3k5iB1 LYS 6 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.95 3k5iB1 LYS 6 HB3 -0.04 0.02 0.03 -0.04 1.79 1.75 3k5iB1 LYS 6 HG2 -0.06 0.09 -0.18 -0.04 1.46 1.28 3k5iB1 LYS 6 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 3k5iB1 LYS 6 HD2 -0.11 -0.04 -0.06 -0.04 1.69 1.44 3k5iB1 LYS 6 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 3k5iB1 LYS 6 HE2 -0.05 0.14 0.02 -0.04 2.99 3.06 3k5iB1 LYS 6 HE3 -0.09 -0.06 0.00 -0.04 2.99 2.80 3k5iB1 VAL 7 H 0.01 0.75 0.32 -0.55 8.24 8.77 3k5iB1 VAL 7 HA 0.03 0.20 1.06 -0.75 4.13 4.66 3k5iB1 VAL 7 HB 0.05 0.01 0.03 -0.04 2.12 2.17 3k5iB1 VAL 7 HG13 0.06 -0.03 -0.27 -0.04 0.97 0.70 3k5iB1 VAL 7 HG23 0.03 0.01 -0.18 -0.04 0.95 0.78 3k5iB1 GLY 8 H 0.04 0.58 0.34 -0.55 8.43 8.85 3k5iB1 GLY 8 HA2 0.08 0.40 0.89 -0.51 4.01 4.87 3k5iB1 GLY 8 HA3 0.06 0.01 0.28 -0.51 4.01 3.84 3k5iB1 VAL 9 H 0.06 0.53 0.32 -0.55 8.24 8.60 3k5iB1 VAL 9 HA 0.04 0.36 0.99 -0.75 4.13 4.76 3k5iB1 VAL 9 HB 0.05 0.04 -0.27 -0.04 2.12 1.90 3k5iB1 VAL 9 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 3k5iB1 VAL 9 HG23 -0.01 -0.02 -0.33 -0.04 0.95 0.54 3k5iB1 LEU 10 H -0.00 0.51 0.42 -0.55 8.37 8.75 3k5iB1 LEU 10 HA 0.07 0.05 0.70 -0.75 4.35 4.42 3k5iB1 LEU 10 HB2 -0.05 -0.12 0.29 -0.04 1.64 1.72 3k5iB1 LEU 10 HB3 0.03 -0.07 0.09 -0.04 1.64 1.65 3k5iB1 LEU 10 HG 0.04 0.18 -0.01 -0.04 1.64 1.80 3k5iB1 LEU 10 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.77 3k5iB1 LEU 10 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 3k5iB1 GLY 11 H 0.07 0.67 0.29 -0.55 8.43 8.92 3k5iB1 GLY 11 HA2 -0.30 -0.05 0.44 -0.51 4.01 3.59 3k5iB1 GLY 11 HA3 -0.35 0.08 0.81 -0.51 4.01 4.04 3k5iB1 GLY 12 H -0.03 0.09 0.07 -0.55 8.43 8.01 3k5iB1 GLY 12 HA2 -0.07 0.21 0.63 -0.51 4.01 4.26 3k5iB1 GLY 12 HA3 -0.05 0.05 0.24 -0.51 4.01 3.74 3k5iB1 GLY 13 H -0.09 0.04 0.03 -0.55 8.43 7.86 3k5iB1 GLY 13 HA2 -0.06 0.26 0.59 -0.51 4.01 4.29 3k5iB1 GLY 13 HA3 -0.09 0.05 0.38 -0.51 4.01 3.85 3k5iB1 GLN 14 H -0.20 0.23 0.13 -0.55 8.47 8.09 3k5iB1 GLN 14 HA -0.36 0.18 0.28 -0.75 4.36 3.70 3k5iB1 GLN 14 HB2 -1.65 0.05 -0.01 -0.04 2.15 0.49 3k5iB1 GLN 14 HB3 -1.08 0.08 0.08 -0.04 2.02 1.05 3k5iB1 GLN 14 HG2 -0.31 -0.03 -0.19 -0.04 2.40 1.83 3k5iB1 GLN 14 HG3 -0.57 0.06 -0.10 -0.04 2.39 1.74 3k5iB1 GLN 14 HE21 0.00 0.02 0.07 -0.04 6.97 7.02 3k5iB1 GLN 14 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 3k5iB1 LEU 15 H -0.16 0.02 -0.40 -0.55 8.37 7.28 3k5iB1 LEU 15 HA -0.05 0.09 0.44 -0.75 4.35 4.08 3k5iB1 LEU 15 HB2 -0.08 0.01 0.08 -0.04 1.64 1.61 3k5iB1 LEU 15 HB3 0.01 0.08 -0.04 -0.04 1.64 1.65 3k5iB1 LEU 15 HG -0.07 -0.11 -0.03 -0.04 1.64 1.39 3k5iB1 LEU 15 HD13 -0.05 0.11 -0.00 -0.04 0.93 0.94 3k5iB1 LEU 15 HD23 0.14 -0.01 -0.24 -0.04 0.89 0.73 3k5iB1 GLY 16 H -0.10 -0.02 -0.22 -0.55 8.43 7.55 3k5iB1 GLY 16 HA2 -0.03 0.10 0.23 -0.51 4.01 3.81 3k5iB1 GLY 16 HA3 -0.06 0.09 0.11 -0.51 4.01 3.64 3k5iB1 ARG 17 H -0.15 0.36 -0.70 -0.55 8.46 7.42 3k5iB1 ARG 17 HA -0.09 0.06 0.17 -0.75 4.34 3.73 3k5iB1 ARG 17 HB2 -0.13 0.00 -0.23 -0.04 1.90 1.51 3k5iB1 ARG 17 HB3 -0.20 0.07 -0.03 -0.04 1.80 1.60 3k5iB1 ARG 17 HG2 -0.08 -0.03 -0.27 -0.04 1.67 1.25 3k5iB1 ARG 17 HG3 -0.06 0.06 -0.14 -0.04 1.67 1.49 3k5iB1 ARG 17 HD2 -0.03 0.14 -0.28 -0.04 3.22 3.01 3k5iB1 ARG 17 HD3 -0.03 -0.09 -0.15 -0.04 3.22 2.91 3k5iB1 MET 18 H -0.35 0.43 -0.15 -0.55 8.47 7.86 3k5iB1 MET 18 HA -0.35 0.05 0.42 -0.75 4.52 3.88 3k5iB1 MET 18 HB2 -1.50 0.04 0.08 -0.04 2.15 0.73 3k5iB1 MET 18 HB3 -1.86 -0.08 0.02 -0.04 2.03 0.07 3k5iB1 MET 18 HG2 -0.33 0.02 -0.03 -0.04 2.63 2.25 3k5iB1 MET 18 HG3 -0.43 0.14 0.03 -0.04 2.56 2.26 3k5iB1 MET 18 HE3 -0.61 0.02 -0.17 -0.04 2.10 1.30 3k5iB1 LEU 19 H -0.15 0.47 -0.37 -0.55 8.37 7.78 3k5iB1 LEU 19 HA 0.21 -0.05 0.24 -0.75 4.35 4.00 3k5iB1 LEU 19 HB2 0.14 0.00 -0.01 -0.04 1.64 1.74 3k5iB1 LEU 19 HB3 0.05 0.10 0.02 -0.04 1.64 1.77 3k5iB1 LEU 19 HG 0.14 0.05 -0.16 -0.04 1.64 1.62 3k5iB1 LEU 19 HD13 0.27 -0.03 -0.02 -0.04 0.93 1.11 3k5iB1 LEU 19 HD23 0.14 -0.00 -0.16 -0.04 0.89 0.83 3k5iB1 VAL 20 H -0.03 0.77 -0.17 -0.55 8.24 8.26 3k5iB1 VAL 20 HA 0.05 0.01 0.43 -0.75 4.13 3.86 3k5iB1 VAL 20 HB -0.02 0.11 0.09 -0.04 2.12 2.26 3k5iB1 VAL 20 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 3k5iB1 VAL 20 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.84 3k5iB1 GLU 21 H -0.06 0.45 -0.17 -0.55 8.60 8.27 3k5iB1 GLU 21 HA -0.01 0.04 0.40 -0.75 4.29 3.97 3k5iB1 GLU 21 HB2 -0.11 0.18 0.20 -0.04 2.09 2.33 3k5iB1 GLU 21 HB3 -0.02 -0.04 -0.07 -0.04 1.99 1.81 3k5iB1 GLU 21 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 3k5iB1 GLU 21 HG3 -0.09 0.08 -0.04 -0.04 2.34 2.25 3k5iB1 SER 22 H 0.02 0.54 -0.14 -0.55 8.46 8.33 3k5iB1 SER 22 HA 0.07 0.00 0.42 -0.75 4.49 4.23 3k5iB1 SER 22 HB2 0.13 0.12 -0.24 -0.04 3.95 3.91 3k5iB1 SER 22 HB3 0.14 -0.12 -0.14 -0.04 3.93 3.77 3k5iB1 ALA 23 H 0.07 0.43 -0.25 -0.55 8.40 8.10 3k5iB1 ALA 23 HA 0.09 0.06 0.60 -0.75 4.34 4.33 3k5iB1 ALA 23 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 3k5iB1 ASN 24 H 0.05 0.67 -0.06 -0.55 8.53 8.64 3k5iB1 ASN 24 HA 0.03 0.02 0.39 -0.75 4.76 4.45 3k5iB1 ASN 24 HB2 0.03 0.12 0.18 -0.04 2.88 3.16 3k5iB1 ASN 24 HB3 0.03 -0.08 0.07 -0.04 2.79 2.77 3k5iB1 ASN 24 HD21 0.02 0.24 0.04 -0.04 7.03 7.30 3k5iB1 ASN 24 HD22 0.01 -0.11 0.04 -0.04 7.74 7.65 3k5iB1 ARG 25 H 0.05 0.34 -0.39 -0.55 8.46 7.91 3k5iB1 ARG 25 HA 0.05 0.03 0.37 -0.75 4.34 4.03 3k5iB1 ARG 25 HB2 0.07 0.18 0.12 -0.04 1.90 2.23 3k5iB1 ARG 25 HB3 0.07 -0.05 0.00 -0.04 1.80 1.78 3k5iB1 ARG 25 HG2 0.04 0.00 0.01 -0.04 1.67 1.68 3k5iB1 ARG 25 HG3 0.05 -0.05 0.00 -0.04 1.67 1.63 3k5iB1 ARG 25 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 3k5iB1 ARG 25 HD3 0.04 0.01 0.05 -0.04 3.22 3.28 3k5iB1 LEU 26 H 0.09 0.27 -0.39 -0.55 8.37 7.79 3k5iB1 LEU 26 HA 0.19 0.10 0.69 -0.75 4.35 4.58 3k5iB1 LEU 26 HB2 0.13 0.07 0.07 -0.04 1.64 1.87 3k5iB1 LEU 26 HB3 0.28 -0.03 0.02 -0.04 1.64 1.86 3k5iB1 LEU 26 HG 0.15 0.10 -0.01 -0.04 1.64 1.83 3k5iB1 LEU 26 HD13 0.27 -0.02 -0.06 -0.04 0.93 1.08 3k5iB1 LEU 26 HD23 0.26 0.01 -0.14 -0.04 0.89 0.98 3k5iB1 ASN 27 H 0.03 0.26 -0.42 -0.55 8.53 7.85 3k5iB1 ASN 27 HA -0.01 0.01 0.26 -0.75 4.76 4.27 3k5iB1 ASN 27 HB2 -0.11 0.13 0.18 -0.04 2.88 3.03 3k5iB1 ASN 27 HB3 -0.07 -0.09 0.16 -0.04 2.79 2.76 3k5iB1 ASN 27 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 3k5iB1 ASN 27 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.57 3k5iB1 ILE 28 H 0.01 0.54 -0.02 -0.55 8.25 8.22 3k5iB1 ILE 28 HA -0.09 0.34 0.73 -0.75 4.18 4.41 3k5iB1 ILE 28 HB 0.04 -0.13 0.09 -0.04 1.89 1.85 3k5iB1 ILE 28 HG12 -0.04 0.04 -0.00 -0.04 1.49 1.45 3k5iB1 ILE 28 HG13 0.02 0.03 -0.20 -0.04 1.21 1.03 3k5iB1 ILE 28 HG23 0.02 0.04 -0.19 -0.04 0.93 0.76 3k5iB1 ILE 28 HD13 0.15 -0.02 -0.07 -0.04 0.88 0.89 3k5iB1 GLN 29 H -0.07 0.25 0.04 -0.55 8.47 8.15 3k5iB1 GLN 29 HA -0.03 0.05 0.42 -0.75 4.36 4.04 3k5iB1 GLN 29 HB2 -0.16 0.02 0.01 -0.04 2.15 1.98 3k5iB1 GLN 29 HB3 -0.12 0.04 0.02 -0.04 2.02 1.93 3k5iB1 GLN 29 HG2 -0.22 -0.00 -0.50 -0.04 2.40 1.63 3k5iB1 GLN 29 HG3 -0.63 -0.05 -0.10 -0.04 2.39 1.56 3k5iB1 GLN 29 HE21 -0.24 0.01 -0.04 -0.04 6.97 6.66 3k5iB1 GLN 29 HE22 -0.35 -0.01 -0.17 -0.04 7.69 7.13 3k5iB1 VAL 30 H 0.13 0.14 0.09 -0.55 8.24 8.05 3k5iB1 VAL 30 HA 0.08 0.46 0.99 -0.75 4.13 4.91 3k5iB1 VAL 30 HB 0.17 -0.05 0.03 -0.04 2.12 2.23 3k5iB1 VAL 30 HG13 0.11 -0.04 -0.38 -0.04 0.97 0.62 3k5iB1 VAL 30 HG23 0.08 0.02 -0.27 -0.04 0.95 0.74 3k5iB1 ASN 31 H 0.11 0.75 0.26 -0.55 8.53 9.10 3k5iB1 ASN 31 HA 0.45 0.04 0.67 -0.75 4.76 5.17 3k5iB1 ASN 31 HB2 0.10 -0.07 0.11 -0.04 2.88 2.97 3k5iB1 ASN 31 HB3 0.16 0.15 -0.02 -0.04 2.79 3.03 3k5iB1 ASN 31 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 3k5iB1 ASN 31 HD22 0.03 0.00 -0.15 -0.04 7.74 7.57 3k5iB1 VAL 32 H 0.48 0.17 0.06 -0.55 8.24 8.40 3k5iB1 VAL 32 HA 0.05 0.19 0.88 -0.75 4.13 4.50 3k5iB1 VAL 32 HB -0.45 -0.04 0.10 -0.04 2.12 1.69 3k5iB1 VAL 32 HG13 -0.08 -0.00 -0.56 -0.04 0.97 0.29 3k5iB1 VAL 32 HG23 -0.15 0.02 -0.16 -0.04 0.95 0.62 3k5iB1 LEU 33 H 0.06 0.65 0.30 -0.55 8.37 8.83 3k5iB1 LEU 33 HA 0.06 0.34 0.91 -0.75 4.35 4.91 3k5iB1 LEU 33 HB2 0.07 0.08 -0.13 -0.04 1.64 1.62 3k5iB1 LEU 33 HB3 0.10 -0.02 0.09 -0.04 1.64 1.76 3k5iB1 LEU 33 HG 0.14 -0.13 -0.56 -0.04 1.64 1.06 3k5iB1 LEU 33 HD13 0.03 0.02 -0.40 -0.04 0.93 0.55 3k5iB1 LEU 33 HD23 0.08 0.01 -0.32 -0.04 0.89 0.63 3k5iB1 ASP 34 H 0.04 0.74 0.32 -0.55 8.40 8.95 3k5iB1 ASP 34 HA 0.16 -0.03 0.47 -0.75 4.63 4.48 3k5iB1 ASP 34 HB2 0.11 0.08 -0.36 -0.04 2.71 2.50 3k5iB1 ASP 34 HB3 0.02 0.10 -0.16 -0.04 2.70 2.62 3k5iB1 ALA 35 H 0.04 -0.00 0.18 -0.55 8.40 8.06 3k5iB1 ALA 35 HA -0.02 0.01 0.45 -0.75 4.34 4.04 3k5iB1 ALA 35 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 3k5iB1 ASP 36 H -0.01 0.08 0.14 -0.55 8.40 8.06 3k5iB1 ASP 36 HA -0.01 0.23 0.79 -0.75 4.63 4.88 3k5iB1 ASP 36 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.76 3k5iB1 ASP 36 HB3 -0.00 0.04 0.08 -0.04 2.70 2.78 3k5iB1 ASN 37 H -0.02 0.16 0.12 -0.55 8.53 8.25 3k5iB1 ASN 37 HA -0.02 0.05 0.25 -0.75 4.76 4.29 3k5iB1 ASN 37 HB2 -0.01 -0.08 -0.23 -0.04 2.88 2.53 3k5iB1 ASN 37 HB3 -0.01 0.21 -0.01 -0.04 2.79 2.94 3k5iB1 ASN 37 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 3k5iB1 ASN 37 HD22 -0.00 0.01 0.07 -0.04 7.74 7.78 3k5iB1 SER 38 H -0.05 0.09 -0.32 -0.55 8.46 7.63 3k5iB1 SER 38 HA -0.02 0.16 0.45 -0.75 4.49 4.32 3k5iB1 SER 38 HB2 -0.01 -0.09 -0.01 -0.04 3.95 3.81 3k5iB1 SER 38 HB3 -0.04 0.22 -0.06 -0.04 3.93 4.00 3k5iB1 PRO 39 HA -0.01 0.13 0.32 -0.51 4.44 4.36 3k5iB1 PRO 39 HB2 -0.06 -0.07 -0.09 -0.04 2.28 2.02 3k5iB1 PRO 39 HB3 -0.02 0.23 0.00 -0.04 2.02 2.20 3k5iB1 PRO 39 HG2 -0.02 -0.23 0.09 -0.04 2.03 1.84 3k5iB1 PRO 39 HG3 0.02 0.17 -0.04 -0.04 2.03 2.14 3k5iB1 PRO 39 HD2 -0.02 -0.04 0.24 -0.04 3.68 3.83 3k5iB1 PRO 39 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 3k5iB1 ALA 40 H -0.07 0.49 -0.27 -0.55 8.40 8.00 3k5iB1 ALA 40 HA -0.06 0.15 0.43 -0.75 4.34 4.10 3k5iB1 ALA 40 HB3 -0.08 -0.03 -0.25 -0.04 1.41 1.01 3k5iB1 LYS 41 H -0.13 0.04 -0.23 -0.55 8.42 7.54 3k5iB1 LYS 41 HA -0.22 0.11 0.34 -0.75 4.32 3.79 3k5iB1 LYS 41 HB2 -0.10 -0.05 0.00 -0.04 1.87 1.68 3k5iB1 LYS 41 HB3 -0.10 0.06 0.04 -0.04 1.79 1.75 3k5iB1 LYS 41 HG2 -0.82 0.06 0.05 -0.04 1.46 0.71 3k5iB1 LYS 41 HG3 -0.30 -0.09 -0.00 -0.04 1.46 1.02 3k5iB1 LYS 41 HD2 -0.09 -0.39 0.05 -0.04 1.69 1.22 3k5iB1 LYS 41 HD3 -0.08 -0.08 0.05 -0.04 1.68 1.54 3k5iB1 LYS 41 HE2 -0.17 0.07 -0.02 -0.04 2.99 2.83 3k5iB1 LYS 41 HE3 -0.07 -0.18 -0.18 -0.04 2.99 2.52 3k5iB1 GLN 42 H -0.04 0.47 -0.55 -0.55 8.47 7.80 3k5iB1 GLN 42 HA -0.01 -0.02 0.29 -0.75 4.36 3.87 3k5iB1 GLN 42 HB2 -0.01 0.05 -0.09 -0.04 2.15 2.06 3k5iB1 GLN 42 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 3k5iB1 GLN 42 HG2 -0.02 -0.15 -0.17 -0.04 2.40 2.03 3k5iB1 GLN 42 HG3 -0.02 0.41 -0.21 -0.04 2.39 2.53 3k5iB1 GLN 42 HE21 0.01 0.19 0.06 -0.04 6.97 7.19 3k5iB1 GLN 42 HE22 -0.01 0.04 -0.35 -0.04 7.69 7.34 3k5iB1 ILE 43 H -0.02 0.48 -0.57 -0.55 8.25 7.60 3k5iB1 ILE 43 HA -0.00 0.18 0.91 -0.75 4.18 4.51 3k5iB1 ILE 43 HB -0.01 -0.04 0.15 -0.04 1.89 1.96 3k5iB1 ILE 43 HG12 -0.03 0.08 0.04 -0.04 1.49 1.55 3k5iB1 ILE 43 HG13 -0.00 0.04 -0.11 -0.04 1.21 1.09 3k5iB1 ILE 43 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 3k5iB1 ILE 43 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 3k5iB1 SER 44 H 0.01 0.52 -0.50 -0.55 8.46 7.95 3k5iB1 SER 44 HA 0.03 0.12 0.77 -0.75 4.49 4.65 3k5iB1 SER 44 HB2 0.10 0.04 -0.16 -0.04 3.95 3.88 3k5iB1 SER 44 HB3 0.34 -0.03 0.29 -0.04 3.93 4.48 3k5iB1 ALA 45 H -0.01 0.18 -0.02 -0.55 8.40 8.00 3k5iB1 ALA 45 HA -0.07 0.16 0.76 -0.75 4.34 4.43 3k5iB1 ALA 45 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 3k5iB1 HIS 46 H -0.34 0.47 0.28 -0.55 8.41 8.28 3k5iB1 HIS 46 HA -0.06 0.15 0.65 -0.75 4.63 4.62 3k5iB1 HIS 46 HB2 -0.10 -0.12 0.15 -0.04 3.26 3.15 3k5iB1 HIS 46 HB3 -0.09 0.13 -0.13 -0.04 3.20 3.07 3k5iB1 HIS 46 HD2 -0.09 0.03 -0.15 -0.04 6.97 6.71 3k5iB1 HIS 46 HE1 -0.46 -0.02 -0.22 -0.04 7.75 7.00 3k5iB1 ASP 47 H 0.09 0.17 0.15 -0.55 8.40 8.26 3k5iB1 ASP 47 HA 0.02 0.28 1.09 -0.75 4.63 5.26 3k5iB1 ASP 47 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 3k5iB1 ASP 47 HB3 0.02 0.05 0.14 -0.04 2.70 2.87 3k5iB1 GLY 48 H 0.41 0.06 -0.08 -0.55 8.43 8.27 3k5iB1 GLY 48 HA2 0.03 0.13 0.40 -0.51 4.01 4.06 3k5iB1 GLY 48 HA3 -0.04 0.02 0.26 -0.51 4.01 3.74 3k5iB1 HIS 49 H -0.01 0.02 -0.45 -0.55 8.41 7.42 3k5iB1 HIS 49 HA 0.09 -0.00 0.49 -0.75 4.63 4.45 3k5iB1 HIS 49 HB2 -0.02 0.00 0.02 -0.04 3.26 3.22 3k5iB1 HIS 49 HB3 0.00 0.08 0.08 -0.04 3.20 3.32 3k5iB1 HIS 49 HD2 -0.18 0.02 0.13 -0.04 6.97 6.89 3k5iB1 HIS 49 HE1 0.03 0.28 0.10 -0.04 7.75 8.11 3k5iB1 VAL 50 H 0.14 0.43 0.19 -0.55 8.24 8.45 3k5iB1 VAL 50 HA 0.06 0.20 0.83 -0.75 4.13 4.47 3k5iB1 VAL 50 HB 0.06 -0.13 -0.09 -0.04 2.12 1.92 3k5iB1 VAL 50 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 3k5iB1 VAL 50 HG23 0.07 0.03 -0.21 -0.04 0.95 0.79 3k5iB1 THR 51 H 0.03 0.17 0.12 -0.55 8.28 8.05 3k5iB1 THR 51 HA 0.01 0.45 1.02 -0.75 4.39 5.11 3k5iB1 THR 51 HB 0.01 -0.02 0.13 -0.04 4.32 4.39 3k5iB1 THR 51 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 3k5iB1 GLY 52 H -0.01 0.62 0.03 -0.55 8.43 8.52 3k5iB1 GLY 52 HA2 -0.05 0.03 0.25 -0.51 4.01 3.74 3k5iB1 GLY 52 HA3 -0.03 0.09 0.47 -0.51 4.01 4.02 3k5iB1 SER 53 H -0.12 0.22 0.21 -0.55 8.46 8.22 3k5iB1 SER 53 HA -0.62 0.16 0.75 -0.75 4.49 4.03 3k5iB1 SER 53 HB2 -0.27 0.12 0.03 -0.04 3.95 3.79 3k5iB1 SER 53 HB3 -0.21 -0.04 0.13 -0.04 3.93 3.77 3k5iB1 PHE 54 H -1.67 0.24 0.08 -0.55 8.34 6.44 3k5iB1 PHE 54 HA 0.01 0.15 0.44 -0.75 4.62 4.46 3k5iB1 PHE 54 HB2 0.02 0.02 0.19 -0.04 3.15 3.33 3k5iB1 PHE 54 HB3 0.01 0.04 0.10 -0.04 3.06 3.16 3k5iB1 PHE 54 HD2 0.01 0.16 -0.04 -0.04 7.28 7.36 3k5iB1 PHE 54 HE2 -0.02 0.02 0.07 -0.04 7.38 7.42 3k5iB1 PHE 54 HZ -0.03 0.03 0.05 -0.04 7.32 7.33 3k5iB1 LYS 55 H -0.17 -0.05 -0.73 -0.55 8.42 6.92 3k5iB1 LYS 55 HA 0.07 0.13 0.75 -0.75 4.32 4.52 3k5iB1 LYS 55 HB2 -0.14 -0.05 -0.01 -0.04 1.87 1.63 3k5iB1 LYS 55 HB3 0.00 0.06 0.08 -0.04 1.79 1.88 3k5iB1 LYS 55 HG2 0.14 0.04 0.02 -0.04 1.46 1.62 3k5iB1 LYS 55 HG3 0.28 -0.01 -0.52 -0.04 1.46 1.16 3k5iB1 LYS 55 HD2 0.34 0.14 0.00 -0.04 1.69 2.13 3k5iB1 LYS 55 HD3 -0.01 -0.09 -0.03 -0.04 1.68 1.51 3k5iB1 LYS 55 HE2 0.05 -0.03 0.00 -0.04 2.99 2.97 3k5iB1 LYS 55 HE3 0.12 -0.00 -0.01 -0.04 2.99 3.05 3k5iB1 GLU 56 H -0.06 0.09 -0.06 -0.55 8.60 8.02 3k5iB1 GLU 56 HA -0.02 0.22 0.87 -0.75 4.29 4.61 3k5iB1 GLU 56 HB2 -0.05 0.09 0.29 -0.04 2.09 2.37 3k5iB1 GLU 56 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 3k5iB1 GLU 56 HG2 -0.04 0.09 0.03 -0.04 2.34 2.38 3k5iB1 GLU 56 HG3 -0.07 -0.04 -0.07 -0.04 2.34 2.12 3k5iB1 ARG 57 H -0.00 0.28 0.16 -0.55 8.46 8.35 3k5iB1 ARG 57 HA 0.01 0.04 0.29 -0.75 4.34 3.92 3k5iB1 ARG 57 HB2 -0.01 0.02 0.17 -0.04 1.90 2.04 3k5iB1 ARG 57 HB3 -0.01 0.05 -0.01 -0.04 1.80 1.79 3k5iB1 ARG 57 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 3k5iB1 ARG 57 HG3 -0.00 0.00 0.04 -0.04 1.67 1.67 3k5iB1 ARG 57 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.12 3k5iB1 ARG 57 HD3 -0.02 0.05 -0.03 -0.04 3.22 3.19 3k5iB1 GLU 58 H -0.01 0.04 -0.29 -0.55 8.60 7.80 3k5iB1 GLU 58 HA -0.00 0.15 0.53 -0.75 4.29 4.21 3k5iB1 GLU 58 HB2 -0.00 0.09 0.02 -0.04 2.09 2.16 3k5iB1 GLU 58 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 3k5iB1 GLU 58 HG2 -0.01 0.10 -0.34 -0.04 2.34 2.06 3k5iB1 GLU 58 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 3k5iB1 ALA 59 H -0.01 0.29 0.01 -0.55 8.40 8.15 3k5iB1 ALA 59 HA 0.01 0.12 0.40 -0.75 4.34 4.11 3k5iB1 ALA 59 HB3 -0.01 -0.03 0.15 -0.04 1.41 1.48 3k5iB1 VAL 60 H 0.02 0.33 -0.10 -0.55 8.24 7.93 3k5iB1 VAL 60 HA 0.04 0.01 0.14 -0.75 4.13 3.57 3k5iB1 VAL 60 HB 0.02 0.15 -0.08 -0.04 2.12 2.17 3k5iB1 VAL 60 HG13 0.02 0.01 -0.46 -0.04 0.97 0.50 3k5iB1 VAL 60 HG23 0.05 -0.00 -0.16 -0.04 0.95 0.80 3k5iB1 ARG 61 H 0.01 0.32 -0.23 -0.55 8.46 8.01 3k5iB1 ARG 61 HA 0.01 0.05 0.38 -0.75 4.34 4.03 3k5iB1 ARG 61 HB2 0.00 0.04 0.09 -0.04 1.90 1.99 3k5iB1 ARG 61 HB3 0.00 0.01 -0.04 -0.04 1.80 1.72 3k5iB1 ARG 61 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.64 3k5iB1 ARG 61 HG3 -0.00 0.51 0.12 -0.04 1.67 2.25 3k5iB1 ARG 61 HD2 -0.01 -0.10 -0.10 -0.04 3.22 2.97 3k5iB1 ARG 61 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 3k5iB1 GLN 62 H 0.01 0.37 -0.39 -0.55 8.47 7.92 3k5iB1 GLN 62 HA 0.01 0.03 0.44 -0.75 4.36 4.10 3k5iB1 GLN 62 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 3k5iB1 GLN 62 HB3 0.02 0.00 0.28 -0.04 2.02 2.27 3k5iB1 GLN 62 HG2 0.02 -0.10 -0.03 -0.04 2.40 2.26 3k5iB1 GLN 62 HG3 0.03 0.04 -0.45 -0.04 2.39 1.97 3k5iB1 GLN 62 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 3k5iB1 GLN 62 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.58 3k5iB1 LEU 63 H 0.03 0.35 -0.13 -0.55 8.37 8.08 3k5iB1 LEU 63 HA 0.04 0.11 0.34 -0.75 4.35 4.09 3k5iB1 LEU 63 HB2 0.05 -0.06 -0.07 -0.04 1.64 1.51 3k5iB1 LEU 63 HB3 0.05 0.09 0.00 -0.04 1.64 1.74 3k5iB1 LEU 63 HG 0.06 0.05 -0.17 -0.04 1.64 1.54 3k5iB1 LEU 63 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.75 3k5iB1 LEU 63 HD23 0.05 -0.03 -0.29 -0.04 0.89 0.58 3k5iB1 ALA 64 H 0.03 0.35 -0.30 -0.55 8.40 7.93 3k5iB1 ALA 64 HA 0.03 0.05 0.23 -0.75 4.34 3.89 3k5iB1 ALA 64 HB3 0.02 0.01 -0.04 -0.04 1.41 1.37 3k5iB1 LYS 65 H 0.02 0.17 -0.56 -0.55 8.42 7.50 3k5iB1 LYS 65 HA 0.01 0.06 0.37 -0.75 4.32 4.01 3k5iB1 LYS 65 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 3k5iB1 LYS 65 HB3 0.01 0.14 0.06 -0.04 1.79 1.95 3k5iB1 LYS 65 HG2 0.01 0.02 0.15 -0.04 1.46 1.59 3k5iB1 LYS 65 HG3 0.01 -0.08 0.05 -0.04 1.46 1.39 3k5iB1 LYS 65 HD2 0.00 -0.08 -0.00 -0.04 1.69 1.57 3k5iB1 LYS 65 HD3 0.01 0.10 -0.18 -0.04 1.68 1.56 3k5iB1 LYS 65 HE2 0.00 0.05 0.13 -0.04 2.99 3.13 3k5iB1 LYS 65 HE3 0.00 -0.05 0.05 -0.04 2.99 2.95 3k5iB1 THR 66 H 0.02 0.36 -0.75 -0.55 8.28 7.36 3k5iB1 THR 66 HA 0.00 0.25 1.11 -0.75 4.39 4.99 3k5iB1 THR 66 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 3k5iB1 THR 66 HG23 0.03 0.07 -0.03 -0.04 1.22 1.25 3k5iB1 CYS 67 H 0.01 0.48 -0.21 -0.55 8.50 8.24 3k5iB1 CYS 67 HA 0.00 0.15 1.00 -0.75 4.58 4.97 3k5iB1 CYS 67 HB2 0.03 -0.01 -0.25 -0.04 2.97 2.69 3k5iB1 CYS 67 HB3 0.02 0.05 -0.04 -0.04 2.97 2.97 3k5iB1 ASP 68 H 0.01 0.54 0.32 -0.55 8.40 8.72 3k5iB1 ASP 68 HA 0.01 0.10 0.71 -0.75 4.63 4.70 3k5iB1 ASP 68 HB2 0.01 0.11 0.22 -0.04 2.71 3.00 3k5iB1 ASP 68 HB3 0.01 -0.00 0.13 -0.04 2.70 2.80 3k5iB1 VAL 69 H 0.02 0.34 0.33 -0.55 8.24 8.39 3k5iB1 VAL 69 HA 0.03 0.37 1.22 -0.75 4.13 4.99 3k5iB1 VAL 69 HB 0.03 -0.09 -0.37 -0.04 2.12 1.64 3k5iB1 VAL 69 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 3k5iB1 VAL 69 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 3k5iB1 VAL 70 H 0.04 0.76 0.46 -0.55 8.24 8.95 3k5iB1 VAL 70 HA 0.04 0.24 1.06 -0.75 4.13 4.73 3k5iB1 VAL 70 HB 0.05 -0.03 -0.02 -0.04 2.12 2.08 3k5iB1 VAL 70 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.76 3k5iB1 VAL 70 HG23 0.04 -0.00 -0.28 -0.04 0.95 0.67 3k5iB1 THR 71 H 0.05 0.59 0.38 -0.55 8.28 8.75 3k5iB1 THR 71 HA 0.05 0.30 0.86 -0.75 4.39 4.84 3k5iB1 THR 71 HB 0.09 0.04 0.01 -0.04 4.32 4.42 3k5iB1 THR 71 HG23 0.14 -0.01 -0.15 -0.04 1.22 1.15 3k5iB1 ALA 72 H -0.00 0.33 0.24 -0.55 8.40 8.42 3k5iB1 ALA 72 HA -0.04 -0.01 1.07 -0.75 4.34 4.61 3k5iB1 ALA 72 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 3k5iB1 GLU 73 H -0.14 0.68 0.31 -0.55 8.60 8.91 3k5iB1 GLU 73 HA -0.12 0.32 1.12 -0.75 4.29 4.86 3k5iB1 GLU 73 HB2 -0.09 -0.19 0.05 -0.04 2.09 1.83 3k5iB1 GLU 73 HB3 -0.07 0.09 -0.19 -0.04 1.99 1.78 3k5iB1 GLU 73 HG2 -0.09 0.15 -0.27 -0.04 2.34 2.09 3k5iB1 GLU 73 HG3 -0.17 0.43 0.14 -0.04 2.34 2.70 3k5iB1 ILE 74 H -0.15 0.33 0.01 -0.55 8.25 7.89 3k5iB1 ILE 74 HA -0.08 0.16 0.73 -0.75 4.18 4.23 3k5iB1 ILE 74 HB -0.14 0.00 -0.25 -0.04 1.89 1.46 3k5iB1 ILE 74 HG12 -0.71 -0.08 -0.12 -0.04 1.49 0.54 3k5iB1 ILE 74 HG13 -0.34 -0.10 -0.08 -0.04 1.21 0.65 3k5iB1 ILE 74 HG23 -0.15 0.00 0.03 -0.04 0.93 0.77 3k5iB1 ILE 74 HD13 -0.56 0.02 -0.25 -0.04 0.88 0.06 3k5iB1 GLU 75 H 0.06 0.13 0.08 -0.55 8.60 8.33 3k5iB1 GLU 75 HA -0.06 0.21 0.61 -0.75 4.29 4.30 3k5iB1 GLU 75 HB2 -0.08 0.01 0.06 -0.04 2.09 2.04 3k5iB1 GLU 75 HB3 -0.00 -0.04 0.13 -0.04 1.99 2.05 3k5iB1 GLU 75 HG2 -0.22 0.04 -0.80 -0.04 2.34 1.32 3k5iB1 GLU 75 HG3 -0.14 0.05 -0.02 -0.04 2.34 2.19 3k5iB1 HIS 76 H 0.53 0.02 -0.04 -0.55 8.41 8.37 3k5iB1 HIS 76 HA 0.03 0.16 0.40 -0.75 4.63 4.47 3k5iB1 HIS 76 HB2 0.08 -0.06 0.19 -0.04 3.26 3.42 3k5iB1 HIS 76 HB3 0.07 0.04 0.13 -0.04 3.20 3.40 3k5iB1 HIS 76 HD2 0.04 0.03 0.04 -0.04 6.97 7.04 3k5iB1 HIS 76 HE1 0.01 0.02 0.04 -0.04 7.75 7.77 3k5iB1 VAL 77 H 0.04 0.85 0.20 -0.55 8.24 8.79 3k5iB1 VAL 77 HA 0.19 0.22 1.01 -0.75 4.13 4.79 3k5iB1 VAL 77 HB 0.08 -0.03 -0.14 -0.04 2.12 1.99 3k5iB1 VAL 77 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 3k5iB1 VAL 77 HG23 0.02 0.04 -0.10 -0.04 0.95 0.86 3k5iB1 ASP 78 H 0.14 0.51 0.23 -0.55 8.40 8.72 3k5iB1 ASP 78 HA 0.09 0.11 0.53 -0.75 4.63 4.61 3k5iB1 ASP 78 HB2 0.08 0.08 0.12 -0.04 2.71 2.95 3k5iB1 ASP 78 HB3 0.07 -0.01 0.09 -0.04 2.70 2.82 3k5iB1 THR 79 H 0.01 0.41 0.29 -0.55 8.28 8.44 3k5iB1 THR 79 HA 0.00 0.13 0.58 -0.75 4.39 4.35 3k5iB1 THR 79 HB 0.17 -0.01 0.19 -0.04 4.32 4.63 3k5iB1 THR 79 HG23 0.03 0.06 -0.02 -0.04 1.22 1.25 3k5iB1 TYR 80 H 0.08 0.08 -0.21 -0.55 8.29 7.69 3k5iB1 TYR 80 HA -0.25 0.22 0.72 -0.75 4.56 4.50 3k5iB1 TYR 80 HB2 -0.06 -0.05 0.10 -0.04 3.06 3.02 3k5iB1 TYR 80 HB3 -0.11 0.06 0.05 -0.04 2.98 2.93 3k5iB1 TYR 80 HD2 -0.05 -0.02 0.03 -0.04 7.15 7.06 3k5iB1 TYR 80 HE2 0.03 0.03 -0.01 -0.04 6.85 6.87 3k5iB1 ALA 81 H 0.06 -0.01 -0.13 -0.55 8.40 7.77 3k5iB1 ALA 81 HA -0.02 0.06 0.31 -0.75 4.34 3.94 3k5iB1 ALA 81 HB3 0.02 0.07 0.03 -0.04 1.41 1.49 3k5iB1 LEU 82 H -0.06 0.19 -0.38 -0.55 8.37 7.58 3k5iB1 LEU 82 HA -0.03 0.09 0.30 -0.75 4.35 3.96 3k5iB1 LEU 82 HB2 -0.01 -0.11 0.08 -0.04 1.64 1.56 3k5iB1 LEU 82 HB3 0.07 0.02 -0.15 -0.04 1.64 1.54 3k5iB1 LEU 82 HG 0.04 0.04 -0.15 -0.04 1.64 1.53 3k5iB1 LEU 82 HD13 0.07 -0.01 -0.21 -0.04 0.93 0.74 3k5iB1 LEU 82 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 3k5iB1 GLU 83 H -0.39 0.20 -0.61 -0.55 8.60 7.25 3k5iB1 GLU 83 HA -1.47 -0.02 0.45 -0.75 4.29 2.49 3k5iB1 GLU 83 HB2 -1.36 0.22 0.29 -0.04 2.09 1.19 3k5iB1 GLU 83 HB3 -0.62 0.05 0.22 -0.04 1.99 1.60 3k5iB1 GLU 83 HG2 -0.92 0.01 -0.08 -0.04 2.34 1.31 3k5iB1 GLU 83 HG3 -4.02 -0.07 0.04 -0.04 2.34 -1.74 3k5iB1 GLU 84 H -0.25 0.62 -0.11 -0.55 8.60 8.32 3k5iB1 GLU 84 HA -0.12 -0.01 0.35 -0.75 4.29 3.76 3k5iB1 GLU 84 HB2 -0.07 0.23 0.08 -0.04 2.09 2.28 3k5iB1 GLU 84 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.84 3k5iB1 GLU 84 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.20 3k5iB1 GLU 84 HG3 -0.10 0.47 0.04 -0.04 2.34 2.71 3k5iB1 VAL 85 H -0.09 0.29 -0.42 -0.55 8.24 7.47 3k5iB1 VAL 85 HA -0.02 0.12 0.74 -0.75 4.13 4.21 3k5iB1 VAL 85 HB -0.00 0.11 -0.08 -0.04 2.12 2.11 3k5iB1 VAL 85 HG13 0.01 -0.05 0.10 -0.04 0.97 0.98 3k5iB1 VAL 85 HG23 -0.02 0.06 0.00 -0.04 0.95 0.95 3k5iB1 ALA 86 H -0.07 0.63 -0.12 -0.55 8.40 8.29 3k5iB1 ALA 86 HA 0.09 0.24 0.47 -0.75 4.34 4.39 3k5iB1 ALA 86 HB3 0.21 -0.02 0.18 -0.04 1.41 1.74 3k5iB1 SER 87 H 0.01 -0.03 -0.97 -0.55 8.46 6.93 3k5iB1 SER 87 HA 0.04 0.07 0.52 -0.75 4.49 4.36 3k5iB1 SER 87 HB2 0.01 -0.00 -0.06 -0.04 3.95 3.85 3k5iB1 SER 87 HB3 0.02 -0.05 0.05 -0.04 3.93 3.91 3k5iB1 GLU 88 H 0.02 0.39 0.06 -0.55 8.60 8.52 3k5iB1 GLU 88 HA 0.02 0.14 0.87 -0.75 4.29 4.56 3k5iB1 GLU 88 HB2 0.01 -0.07 0.05 -0.04 2.09 2.03 3k5iB1 GLU 88 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 3k5iB1 GLU 88 HG2 0.01 0.00 -0.28 -0.04 2.34 2.03 3k5iB1 GLU 88 HG3 0.01 0.06 -0.10 -0.04 2.34 2.27 3k5iB1 VAL 89 H 0.03 0.47 0.12 -0.55 8.24 8.31 3k5iB1 VAL 89 HA 0.03 0.28 1.06 -0.75 4.13 4.75 3k5iB1 VAL 89 HB 0.02 -0.02 -0.19 -0.04 2.12 1.89 3k5iB1 VAL 89 HG13 0.04 -0.04 -0.30 -0.04 0.97 0.63 3k5iB1 VAL 89 HG23 0.03 0.07 -0.21 -0.04 0.95 0.81 3k5iB1 LYS 90 H 0.03 0.41 0.25 -0.55 8.42 8.56 3k5iB1 LYS 90 HA 0.06 0.08 0.61 -0.75 4.32 4.32 3k5iB1 LYS 90 HB2 0.03 -0.04 -0.02 -0.04 1.87 1.80 3k5iB1 LYS 90 HB3 0.04 -0.04 0.10 -0.04 1.79 1.84 3k5iB1 LYS 90 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 3k5iB1 LYS 90 HG3 0.03 0.26 0.22 -0.04 1.46 1.92 3k5iB1 LYS 90 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3k5iB1 LYS 90 HD3 0.02 -0.04 0.00 -0.04 1.68 1.63 3k5iB1 LYS 90 HE2 0.02 -0.05 0.01 -0.04 2.99 2.94 3k5iB1 LYS 90 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 3k5iB1 ILE 91 H 0.08 0.16 0.23 -0.55 8.25 8.17 3k5iB1 ILE 91 HA 0.07 0.32 0.87 -0.75 4.18 4.68 3k5iB1 ILE 91 HB 0.18 -0.12 0.16 -0.04 1.89 2.07 3k5iB1 ILE 91 HG12 0.09 -0.06 -0.12 -0.04 1.49 1.36 3k5iB1 ILE 91 HG13 0.09 0.12 -0.42 -0.04 1.21 0.95 3k5iB1 ILE 91 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.84 3k5iB1 ILE 91 HD13 0.18 -0.04 -0.02 -0.04 0.88 0.96 3k5iB1 GLU 92 H 0.04 0.71 0.28 -0.55 8.60 9.09 3k5iB1 GLU 92 HA 0.03 -0.05 0.95 -0.75 4.29 4.47 3k5iB1 GLU 92 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.08 3k5iB1 GLU 92 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 3k5iB1 GLU 92 HG2 0.02 -0.07 -0.41 -0.04 2.34 1.84 3k5iB1 GLU 92 HG3 0.00 0.17 -0.02 -0.04 2.34 2.46 3k5iB1 PRO 93 HA 0.05 -0.11 0.50 -0.51 4.44 4.36 3k5iB1 PRO 93 HB2 0.13 0.05 0.00 -0.04 2.28 2.41 3k5iB1 PRO 93 HB3 0.14 0.27 -0.15 -0.04 2.02 2.23 3k5iB1 PRO 93 HG2 -0.17 -0.07 -0.10 -0.04 2.03 1.65 3k5iB1 PRO 93 HG3 -0.49 0.06 -0.07 -0.04 2.03 1.49 3k5iB1 PRO 93 HD2 -0.06 -0.05 0.13 -0.04 3.68 3.66 3k5iB1 PRO 93 HD3 -0.03 0.08 0.47 -0.04 3.65 4.13 3k5iB1 SER 94 H 0.00 0.25 0.20 -0.55 8.46 8.37 3k5iB1 SER 94 HA -0.04 0.22 0.44 -0.75 4.49 4.36 3k5iB1 SER 94 HB2 -0.32 0.02 0.16 -0.04 3.95 3.78 3k5iB1 SER 94 HB3 -0.11 0.14 -0.05 -0.04 3.93 3.87 3k5iB1 TRP 95 H -0.13 0.25 0.18 -0.55 7.97 7.73 3k5iB1 TRP 95 HA -0.06 0.11 0.42 -0.75 4.62 4.34 3k5iB1 TRP 95 HB2 -0.07 -0.01 0.08 -0.04 3.23 3.19 3k5iB1 TRP 95 HB3 -0.03 0.09 0.02 -0.04 3.23 3.27 3k5iB1 TRP 95 HD1 -0.01 0.10 0.08 -0.04 7.22 7.35 3k5iB1 TRP 95 HE1 -0.00 0.08 0.06 -0.04 10.20 10.30 3k5iB1 TRP 95 HE3 -0.14 -0.05 -0.46 -0.04 7.59 6.90 3k5iB1 TRP 95 HZ2 0.00 0.05 0.00 -0.04 7.44 7.45 3k5iB1 TRP 95 HZ3 -0.12 -0.01 -0.06 -0.04 7.13 6.90 3k5iB1 TRP 95 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 3k5iB1 GLN 96 H -1.05 0.03 -0.30 -0.55 8.47 6.61 3k5iB1 GLN 96 HA -0.54 0.12 0.43 -0.75 4.36 3.61 3k5iB1 GLN 96 HB2 -1.45 0.04 0.08 -0.04 2.15 0.78 3k5iB1 GLN 96 HB3 -0.61 -0.05 0.09 -0.04 2.02 1.41 3k5iB1 GLN 96 HG2 -0.35 0.05 -0.02 -0.04 2.40 2.04 3k5iB1 GLN 96 HG3 -0.28 0.04 -0.28 -0.04 2.39 1.84 3k5iB1 GLN 96 HE21 0.08 -0.00 -0.01 -0.04 6.97 6.99 3k5iB1 GLN 96 HE22 -0.25 0.02 -0.00 -0.04 7.69 7.42 3k5iB1 ALA 97 H -0.25 0.04 -0.11 -0.55 8.40 7.54 3k5iB1 ALA 97 HA -0.02 0.08 0.42 -0.75 4.34 4.07 3k5iB1 ALA 97 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3k5iB1 ILE 98 H -0.08 0.90 -0.17 -0.55 8.25 8.35 3k5iB1 ILE 98 HA -0.12 -0.03 0.22 -0.75 4.18 3.49 3k5iB1 ILE 98 HB 0.03 0.00 0.09 -0.04 1.89 1.97 3k5iB1 ILE 98 HG12 -0.11 -0.06 -0.05 -0.04 1.49 1.23 3k5iB1 ILE 98 HG13 -0.02 0.52 -0.09 -0.04 1.21 1.59 3k5iB1 ILE 98 HG23 -0.04 -0.04 -0.04 -0.04 0.93 0.77 3k5iB1 ILE 98 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 3k5iB1 ARG 99 H -0.01 0.46 -0.41 -0.55 8.46 7.96 3k5iB1 ARG 99 HA -0.02 -0.04 0.48 -0.75 4.34 4.01 3k5iB1 ARG 99 HB2 0.12 0.09 0.19 -0.04 1.90 2.26 3k5iB1 ARG 99 HB3 0.05 0.05 0.18 -0.04 1.80 2.03 3k5iB1 ARG 99 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 3k5iB1 ARG 99 HG3 -0.09 -0.10 0.06 -0.04 1.67 1.50 3k5iB1 ARG 99 HD2 0.13 0.03 -0.03 -0.04 3.22 3.31 3k5iB1 ARG 99 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.03 3k5iB1 THR 100 H -0.06 0.78 -0.07 -0.55 8.28 8.38 3k5iB1 THR 100 HA -0.01 -0.02 0.48 -0.75 4.39 4.09 3k5iB1 THR 100 HB -0.04 0.09 0.20 -0.04 4.32 4.53 3k5iB1 THR 100 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 3k5iB1 ILE 101 H -0.10 0.55 -0.16 -0.55 8.25 7.99 3k5iB1 ILE 101 HA -0.07 0.01 0.18 -0.75 4.18 3.55 3k5iB1 ILE 101 HB -0.18 0.08 0.08 -0.04 1.89 1.84 3k5iB1 ILE 101 HG12 -0.41 -0.02 -0.11 -0.04 1.49 0.92 3k5iB1 ILE 101 HG13 -0.42 -0.00 -0.04 -0.04 1.21 0.71 3k5iB1 ILE 101 HG23 -0.14 -0.05 -0.15 -0.04 0.93 0.55 3k5iB1 ILE 101 HD13 -0.59 -0.02 -0.20 -0.04 0.88 0.04 3k5iB1 GLN 102 H -0.07 0.52 -0.15 -0.55 8.47 8.23 3k5iB1 GLN 102 HA -0.09 -0.02 0.23 -0.75 4.36 3.72 3k5iB1 GLN 102 HB2 -0.13 -0.15 0.07 -0.04 2.15 1.89 3k5iB1 GLN 102 HB3 -0.07 0.27 0.19 -0.04 2.02 2.37 3k5iB1 GLN 102 HG2 -0.03 0.09 -0.24 -0.04 2.40 2.18 3k5iB1 GLN 102 HG3 -0.09 -0.14 -0.00 -0.04 2.39 2.12 3k5iB1 GLN 102 HE21 0.01 0.07 0.16 -0.04 6.97 7.17 3k5iB1 GLN 102 HE22 -0.05 0.10 0.11 -0.04 7.69 7.81 3k5iB1 ASN 103 H -0.02 0.32 -0.63 -0.55 8.53 7.66 3k5iB1 ASN 103 HA 0.01 0.30 0.84 -0.75 4.76 5.17 3k5iB1 ASN 103 HB2 0.03 0.02 0.03 -0.04 2.88 2.92 3k5iB1 ASN 103 HB3 0.03 0.13 0.17 -0.04 2.79 3.08 3k5iB1 ASN 103 HD21 0.09 -0.01 0.02 -0.04 7.03 7.09 3k5iB1 ASN 103 HD22 0.07 0.07 0.02 -0.04 7.74 7.86 3k5iB1 LYS 104 H 0.03 0.68 0.25 -0.55 8.42 8.83 3k5iB1 LYS 104 HA -0.00 0.11 0.36 -0.75 4.32 4.03 3k5iB1 LYS 104 HB2 0.13 -0.06 0.12 -0.04 1.87 2.01 3k5iB1 LYS 104 HB3 0.13 -0.01 0.02 -0.04 1.79 1.88 3k5iB1 LYS 104 HG2 0.04 -0.05 0.08 -0.04 1.46 1.49 3k5iB1 LYS 104 HG3 0.05 0.24 0.16 -0.04 1.46 1.87 3k5iB1 LYS 104 HD2 0.11 0.14 0.03 -0.04 1.69 1.93 3k5iB1 LYS 104 HD3 0.20 -0.03 -0.00 -0.04 1.68 1.81 3k5iB1 LYS 104 HE2 0.04 -0.04 0.00 -0.04 2.99 2.96 3k5iB1 LYS 104 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.97 3k5iB1 PHE 105 H -0.00 0.04 -0.27 -0.55 8.34 7.55 3k5iB1 PHE 105 HA -0.71 0.19 0.58 -0.75 4.62 3.93 3k5iB1 PHE 105 HB2 -0.74 0.04 -0.00 -0.04 3.15 2.40 3k5iB1 PHE 105 HB3 -0.24 -0.05 0.08 -0.04 3.06 2.80 3k5iB1 PHE 105 HD2 -0.60 0.01 -0.10 -0.04 7.28 6.55 3k5iB1 PHE 105 HE2 -0.11 -0.01 -0.09 -0.04 7.38 7.13 3k5iB1 PHE 105 HZ 0.02 0.01 -0.03 -0.04 7.32 7.27 3k5iB1 ASN 106 H 0.04 0.07 -0.07 -0.55 8.53 8.02 3k5iB1 ASN 106 HA -0.14 0.01 0.29 -0.75 4.76 4.16 3k5iB1 ASN 106 HB2 0.01 0.37 0.21 -0.04 2.88 3.43 3k5iB1 ASN 106 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 3k5iB1 ASN 106 HD21 0.18 0.01 0.01 -0.04 7.03 7.18 3k5iB1 ASN 106 HD22 0.12 -0.04 -0.02 -0.04 7.74 7.75 3k5iB1 GLN 107 H -0.03 1.01 0.11 -0.55 8.47 9.01 3k5iB1 GLN 107 HA 0.08 -0.01 0.22 -0.75 4.36 3.89 3k5iB1 GLN 107 HB2 -0.01 0.19 0.05 -0.04 2.15 2.34 3k5iB1 GLN 107 HB3 -0.01 -0.06 0.08 -0.04 2.02 2.00 3k5iB1 GLN 107 HG2 0.11 -0.03 -0.24 -0.04 2.40 2.20 3k5iB1 GLN 107 HG3 0.04 -0.06 -0.06 -0.04 2.39 2.27 3k5iB1 GLN 107 HE21 -0.02 -0.11 0.11 -0.04 6.97 6.90 3k5iB1 GLN 107 HE22 -0.03 0.30 0.07 -0.04 7.69 7.98 3k5iB1 LYS 108 H -0.10 0.25 -0.70 -0.55 8.42 7.32 3k5iB1 LYS 108 HA 0.01 -0.01 0.32 -0.75 4.32 3.89 3k5iB1 LYS 108 HB2 -0.23 0.14 0.25 -0.04 1.87 1.99 3k5iB1 LYS 108 HB3 0.07 -0.09 -0.01 -0.04 1.79 1.73 3k5iB1 LYS 108 HG2 0.11 -0.04 0.00 -0.04 1.46 1.49 3k5iB1 LYS 108 HG3 0.02 -0.09 0.00 -0.04 1.46 1.36 3k5iB1 LYS 108 HD2 0.02 0.32 0.08 -0.04 1.69 2.07 3k5iB1 LYS 108 HD3 0.18 -0.11 -0.03 -0.04 1.68 1.68 3k5iB1 LYS 108 HE2 0.13 -0.01 0.02 -0.04 2.99 3.09 3k5iB1 LYS 108 HE3 0.07 -0.01 0.07 -0.04 2.99 3.08 3k5iB1 GLU 109 H -0.24 0.40 -0.08 -0.55 8.60 8.14 3k5iB1 GLU 109 HA -0.09 0.04 0.50 -0.75 4.29 3.98 3k5iB1 GLU 109 HB2 -0.15 0.02 0.06 -0.04 2.09 1.98 3k5iB1 GLU 109 HB3 -0.13 -0.06 0.06 -0.04 1.99 1.82 3k5iB1 GLU 109 HG2 -0.78 0.35 0.04 -0.04 2.34 1.91 3k5iB1 GLU 109 HG3 -0.80 -0.11 -0.11 -0.04 2.34 1.28 3k5iB1 HIS 110 H 0.07 0.77 -0.12 -0.55 8.41 8.59 3k5iB1 HIS 110 HA 0.02 -0.02 0.51 -0.75 4.63 4.38 3k5iB1 HIS 110 HB2 0.01 -0.08 0.09 -0.04 3.26 3.24 3k5iB1 HIS 110 HB3 0.01 0.19 0.14 -0.04 3.20 3.50 3k5iB1 HIS 110 HD2 -0.57 0.01 -0.16 -0.04 6.97 6.20 3k5iB1 HIS 110 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 3k5iB1 LEU 111 H 0.04 0.47 -0.26 -0.55 8.37 8.07 3k5iB1 LEU 111 HA -0.18 0.11 0.36 -0.75 4.35 3.88 3k5iB1 LEU 111 HB2 0.01 0.08 0.01 -0.04 1.64 1.69 3k5iB1 LEU 111 HB3 -0.04 -0.09 0.09 -0.04 1.64 1.56 3k5iB1 LEU 111 HG 0.13 0.16 0.00 -0.04 1.64 1.89 3k5iB1 LEU 111 HD13 0.16 -0.03 -0.14 -0.04 0.93 0.88 3k5iB1 LEU 111 HD23 -0.32 0.00 -0.06 -0.04 0.89 0.47 3k5iB1 ARG 112 H -0.03 0.38 -0.46 -0.55 8.46 7.80 3k5iB1 ARG 112 HA -0.02 0.08 0.60 -0.75 4.34 4.24 3k5iB1 ARG 112 HB2 -0.04 0.08 0.14 -0.04 1.90 2.04 3k5iB1 ARG 112 HB3 -0.04 -0.06 0.03 -0.04 1.80 1.68 3k5iB1 ARG 112 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 3k5iB1 ARG 112 HG3 -0.02 0.29 0.03 -0.04 1.67 1.93 3k5iB1 ARG 112 HD2 -0.06 -0.05 -0.01 -0.04 3.22 3.07 3k5iB1 ARG 112 HD3 -0.11 -0.01 -0.04 -0.04 3.22 3.02 3k5iB1 LYS 113 H -0.05 0.42 -0.06 -0.55 8.42 8.18 3k5iB1 LYS 113 HA -0.13 -0.03 0.36 -0.75 4.32 3.77 3k5iB1 LYS 113 HB2 -0.24 0.13 0.08 -0.04 1.87 1.80 3k5iB1 LYS 113 HB3 -0.21 -0.09 0.14 -0.04 1.79 1.58 3k5iB1 LYS 113 HG2 -0.06 -0.12 0.11 -0.04 1.46 1.35 3k5iB1 LYS 113 HG3 -0.05 0.30 0.29 -0.04 1.46 1.96 3k5iB1 LYS 113 HD2 0.04 -0.00 0.12 -0.04 1.69 1.81 3k5iB1 LYS 113 HD3 -0.03 -0.06 0.06 -0.04 1.68 1.62 3k5iB1 LYS 113 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 3k5iB1 LYS 113 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3k5iB1 TYR 114 H 0.06 0.03 -1.11 -0.55 8.29 6.72 3k5iB1 TYR 114 HA -0.14 0.16 0.77 -0.75 4.56 4.59 3k5iB1 TYR 114 HB2 -0.22 0.05 -0.02 -0.04 3.06 2.82 3k5iB1 TYR 114 HB3 -0.17 -0.00 0.01 -0.04 2.98 2.78 3k5iB1 TYR 114 HD2 -0.34 0.14 -0.02 -0.04 7.15 6.88 3k5iB1 TYR 114 HE2 -0.47 -0.02 -0.03 -0.04 6.85 6.29 3k5iB1 GLY 115 H -0.02 0.45 -0.05 -0.55 8.43 8.26 3k5iB1 GLY 115 HA2 -0.02 -0.04 0.27 -0.51 4.01 3.70 3k5iB1 GLY 115 HA3 -0.02 0.09 0.61 -0.51 4.01 4.18 3k5iB1 ILE 116 H -0.00 0.52 0.06 -0.55 8.25 8.28 3k5iB1 ILE 116 HA -0.01 0.17 0.69 -0.75 4.18 4.27 3k5iB1 ILE 116 HB -0.01 -0.02 0.03 -0.04 1.89 1.84 3k5iB1 ILE 116 HG12 -0.03 0.06 -0.12 -0.04 1.49 1.37 3k5iB1 ILE 116 HG13 -0.05 -0.08 -0.06 -0.04 1.21 0.98 3k5iB1 ILE 116 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 3k5iB1 ILE 116 HD13 -0.03 0.03 -0.29 -0.04 0.88 0.55 3k5iB1 PRO 117 HA 0.00 0.01 0.44 -0.51 4.44 4.38 3k5iB1 PRO 117 HB2 0.01 0.02 0.17 -0.04 2.28 2.45 3k5iB1 PRO 117 HB3 0.01 -0.03 0.12 -0.04 2.02 2.09 3k5iB1 PRO 117 HG2 -0.00 -0.02 0.14 -0.04 2.03 2.12 3k5iB1 PRO 117 HG3 -0.00 0.05 0.15 -0.04 2.03 2.19 3k5iB1 PRO 117 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.83 3k5iB1 PRO 117 HD3 -0.01 0.52 0.47 -0.04 3.65 4.59 3k5iB1 MET 118 H 0.02 0.25 0.25 -0.55 8.47 8.43 3k5iB1 MET 118 HA 0.04 0.12 0.87 -0.75 4.52 4.79 3k5iB1 MET 118 HB2 0.02 -0.00 -0.13 -0.04 2.15 1.99 3k5iB1 MET 118 HB3 0.06 -0.03 0.08 -0.04 2.03 2.10 3k5iB1 MET 118 HG2 0.01 0.01 -0.31 -0.04 2.63 2.30 3k5iB1 MET 118 HG3 0.01 0.38 -0.76 -0.04 2.56 2.15 3k5iB1 MET 118 HE3 -0.00 0.04 -0.14 -0.04 2.10 1.96 3k5iB1 ALA 119 H 0.11 0.21 0.14 -0.55 8.40 8.31 3k5iB1 ALA 119 HA 0.08 0.03 0.53 -0.75 4.34 4.22 3k5iB1 ALA 119 HB3 0.14 0.01 0.08 -0.04 1.41 1.60 3k5iB1 GLU 120 H 0.05 0.08 0.20 -0.55 8.60 8.39 3k5iB1 GLU 120 HA -0.12 0.13 0.55 -0.75 4.29 4.09 3k5iB1 GLU 120 HB2 -0.02 0.00 0.15 -0.04 2.09 2.19 3k5iB1 GLU 120 HB3 -0.02 0.00 0.13 -0.04 1.99 2.06 3k5iB1 GLU 120 HG2 0.05 -0.07 0.16 -0.04 2.34 2.44 3k5iB1 GLU 120 HG3 0.05 0.01 -0.02 -0.04 2.34 2.33 3k5iB1 HIS 121 H -0.18 0.30 0.28 -0.55 8.41 8.26 3k5iB1 HIS 121 HA 0.15 0.17 0.93 -0.75 4.63 5.14 3k5iB1 HIS 121 HB2 0.51 -0.04 -0.07 -0.04 3.26 3.63 3k5iB1 HIS 121 HB3 0.26 0.12 -0.39 -0.04 3.20 3.15 3k5iB1 HIS 121 HD2 0.30 -0.08 -0.58 -0.04 6.97 6.57 3k5iB1 HIS 121 HE1 -0.15 0.03 -0.14 -0.04 7.75 7.44 3k5iB1 ARG 122 H 0.34 0.64 0.30 -0.55 8.46 9.18 3k5iB1 ARG 122 HA 0.30 0.09 0.71 -0.75 4.34 4.68 3k5iB1 ARG 122 HB2 0.11 -0.07 0.07 -0.04 1.90 1.97 3k5iB1 ARG 122 HB3 0.11 0.02 0.04 -0.04 1.80 1.93 3k5iB1 ARG 122 HG2 0.13 0.13 -0.52 -0.04 1.67 1.37 3k5iB1 ARG 122 HG3 0.07 -0.03 -0.10 -0.04 1.67 1.57 3k5iB1 ARG 122 HD2 0.07 -0.06 0.02 -0.04 3.22 3.22 3k5iB1 ARG 122 HD3 0.11 0.02 0.12 -0.04 3.22 3.43 3k5iB1 GLU 123 H 0.17 0.17 0.14 -0.55 8.60 8.53 3k5iB1 GLU 123 HA -0.11 0.09 0.75 -0.75 4.29 4.26 3k5iB1 GLU 123 HB2 -0.21 0.00 0.12 -0.04 2.09 1.96 3k5iB1 GLU 123 HB3 -0.11 -0.04 0.06 -0.04 1.99 1.86 3k5iB1 GLU 123 HG2 -0.45 0.18 -0.05 -0.04 2.34 1.98 3k5iB1 GLU 123 HG3 -1.83 -0.03 -0.00 -0.04 2.34 0.44 3k5iB1 LEU 124 H -0.05 0.85 0.56 -0.55 8.37 9.18 3k5iB1 LEU 124 HA -0.00 0.02 0.68 -0.75 4.35 4.29 3k5iB1 LEU 124 HB2 -0.01 0.16 -0.09 -0.04 1.64 1.66 3k5iB1 LEU 124 HB3 -0.01 -0.10 -0.08 -0.04 1.64 1.41 3k5iB1 LEU 124 HG 0.00 -0.07 -0.04 -0.04 1.64 1.49 3k5iB1 LEU 124 HD13 0.00 0.02 -0.19 -0.04 0.93 0.72 3k5iB1 LEU 124 HD23 -0.01 -0.05 -0.03 -0.04 0.89 0.76 3k5iB1 VAL 125 H -0.01 0.07 0.20 -0.55 8.24 7.94 3k5iB1 VAL 125 HA -0.04 0.22 0.76 -0.75 4.13 4.32 3k5iB1 VAL 125 HB -0.01 0.01 0.01 -0.04 2.12 2.09 3k5iB1 VAL 125 HG13 -0.01 0.02 0.04 -0.04 0.97 0.97 3k5iB1 VAL 125 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.98 3k5iB1 GLU 126 H -0.00 -0.07 0.14 -0.55 8.60 8.13 3k5iB1 GLU 126 HA -0.01 0.51 1.32 -0.75 4.29 5.36 3k5iB1 GLU 126 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.10 3k5iB1 GLU 126 HB3 -0.00 0.10 0.04 -0.04 1.99 2.09 3k5iB1 GLU 126 HG2 0.00 -0.13 0.18 -0.04 2.34 2.36 3k5iB1 GLU 126 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 3k5iB1 ASN 127 H -0.01 0.01 -0.13 -0.55 8.53 7.86 3k5iB1 ASN 127 HA -0.01 0.02 0.27 -0.75 4.76 4.29 3k5iB1 ASN 127 HB2 -0.01 0.09 -0.52 -0.04 2.88 2.41 3k5iB1 ASN 127 HB3 -0.01 0.04 0.22 -0.04 2.79 2.99 3k5iB1 ASN 127 HD21 -0.00 -0.09 0.10 -0.04 7.03 6.99 3k5iB1 ASN 127 HD22 -0.01 -0.18 -0.23 -0.04 7.74 7.28 3k5iB1 THR 128 H -0.00 -0.16 -0.48 -0.55 8.28 7.10 3k5iB1 THR 128 HA -0.01 0.35 0.76 -0.75 4.39 4.75 3k5iB1 THR 128 HB 0.00 0.01 0.01 -0.04 4.32 4.30 3k5iB1 THR 128 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 3k5iB1 PRO 129 HA 0.00 0.11 0.31 -0.51 4.44 4.36 3k5iB1 PRO 129 HB2 0.00 -0.02 0.07 -0.04 2.28 2.29 3k5iB1 PRO 129 HB3 -0.00 0.06 0.01 -0.04 2.02 2.05 3k5iB1 PRO 129 HG2 -0.01 0.06 0.08 -0.04 2.03 2.13 3k5iB1 PRO 129 HG3 -0.01 0.10 0.02 -0.04 2.03 2.09 3k5iB1 PRO 129 HD2 -0.01 0.15 0.26 -0.04 3.68 4.04 3k5iB1 PRO 129 HD3 -0.01 0.34 0.04 -0.04 3.65 3.98 3k5iB1 ALA 130 H 0.01 0.17 -0.18 -0.55 8.40 7.85 3k5iB1 ALA 130 HA 0.02 0.09 0.33 -0.75 4.34 4.03 3k5iB1 ALA 130 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 3k5iB1 GLU 131 H 0.01 0.12 -0.38 -0.55 8.60 7.80 3k5iB1 GLU 131 HA 0.02 0.11 0.44 -0.75 4.29 4.10 3k5iB1 GLU 131 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 3k5iB1 GLU 131 HB3 0.01 0.10 0.16 -0.04 1.99 2.22 3k5iB1 GLU 131 HG2 0.02 0.09 -0.10 -0.04 2.34 2.30 3k5iB1 GLU 131 HG3 0.01 0.08 0.09 -0.04 2.34 2.48 3k5iB1 LEU 132 H 0.02 0.59 -0.04 -0.55 8.37 8.39 3k5iB1 LEU 132 HA 0.02 0.00 0.30 -0.75 4.35 3.92 3k5iB1 LEU 132 HB2 0.01 0.00 -0.00 -0.04 1.64 1.61 3k5iB1 LEU 132 HB3 0.03 0.08 0.08 -0.04 1.64 1.79 3k5iB1 LEU 132 HG 0.08 -0.02 -0.18 -0.04 1.64 1.48 3k5iB1 LEU 132 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 3k5iB1 LEU 132 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 3k5iB1 ALA 133 H 0.04 0.64 -0.21 -0.55 8.40 8.33 3k5iB1 ALA 133 HA 0.13 -0.03 0.26 -0.75 4.34 3.94 3k5iB1 ALA 133 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 3k5iB1 LYS 134 H 0.04 0.37 -0.37 -0.55 8.42 7.90 3k5iB1 LYS 134 HA 0.04 0.02 0.41 -0.75 4.32 4.03 3k5iB1 LYS 134 HB2 0.03 0.14 0.24 -0.04 1.87 2.24 3k5iB1 LYS 134 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 3k5iB1 LYS 134 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 3k5iB1 LYS 134 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 3k5iB1 LYS 134 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 3k5iB1 LYS 134 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 3k5iB1 LYS 134 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 3k5iB1 LYS 134 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 3k5iB1 VAL 135 H 0.03 0.47 -0.03 -0.55 8.24 8.16 3k5iB1 VAL 135 HA 0.02 -0.00 0.37 -0.75 4.13 3.77 3k5iB1 VAL 135 HB 0.02 0.21 0.19 -0.04 2.12 2.49 3k5iB1 VAL 135 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3k5iB1 VAL 135 HG23 0.04 0.01 -0.02 -0.04 0.95 0.93 3k5iB1 GLY 136 H -0.01 0.65 -0.18 -0.55 8.43 8.35 3k5iB1 GLY 136 HA2 -0.38 0.07 0.19 -0.51 4.01 3.38 3k5iB1 GLY 136 HA3 -0.19 0.03 0.13 -0.51 4.01 3.47 3k5iB1 GLU 137 H 0.04 0.42 -0.41 -0.55 8.60 8.10 3k5iB1 GLU 137 HA 0.07 -0.05 0.38 -0.75 4.29 3.93 3k5iB1 GLU 137 HB2 0.06 0.11 0.24 -0.04 2.09 2.45 3k5iB1 GLU 137 HB3 0.04 0.07 0.02 -0.04 1.99 2.07 3k5iB1 GLU 137 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 3k5iB1 GLU 137 HG3 0.07 -0.07 0.06 -0.04 2.34 2.34 3k5iB1 GLN 138 H 0.00 0.64 -0.17 -0.55 8.47 8.39 3k5iB1 GLN 138 HA 0.02 0.07 0.76 -0.75 4.36 4.45 3k5iB1 GLN 138 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 3k5iB1 GLN 138 HB3 0.03 -0.08 0.08 -0.04 2.02 2.01 3k5iB1 GLN 138 HG2 0.03 -0.05 -0.07 -0.04 2.40 2.27 3k5iB1 GLN 138 HG3 0.02 0.13 0.19 -0.04 2.39 2.69 3k5iB1 GLN 138 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.90 3k5iB1 GLN 138 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 3k5iB1 LEU 139 H -0.03 0.68 0.09 -0.55 8.37 8.56 3k5iB1 LEU 139 HA 0.02 0.23 0.89 -0.75 4.35 4.74 3k5iB1 LEU 139 HB2 -0.04 -0.00 -0.11 -0.04 1.64 1.45 3k5iB1 LEU 139 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.54 3k5iB1 LEU 139 HG 0.03 -0.03 -0.16 -0.04 1.64 1.45 3k5iB1 LEU 139 HD13 0.07 -0.04 -0.31 -0.04 0.93 0.62 3k5iB1 LEU 139 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 3k5iB1 GLY 140 H -0.13 0.89 0.05 -0.55 8.43 8.70 3k5iB1 GLY 140 HA2 0.01 -0.06 0.30 -0.51 4.01 3.74 3k5iB1 GLY 140 HA3 0.02 0.13 0.63 -0.51 4.01 4.27 3k5iB1 TYR 141 H 0.18 0.11 0.18 -0.55 8.29 8.21 3k5iB1 TYR 141 HA -0.02 0.10 0.61 -0.75 4.56 4.51 3k5iB1 TYR 141 HB2 -0.04 -0.09 0.12 -0.04 3.06 3.01 3k5iB1 TYR 141 HB3 -0.08 0.38 0.07 -0.04 2.98 3.31 3k5iB1 TYR 141 HD2 -0.00 0.13 -0.27 -0.04 7.15 6.97 3k5iB1 TYR 141 HE2 0.02 0.03 -0.30 -0.04 6.85 6.55 3k5iB1 PRO 142 HA 0.10 0.22 0.46 -0.51 4.44 4.71 3k5iB1 PRO 142 HB2 -0.59 -0.01 -0.10 -0.04 2.28 1.54 3k5iB1 PRO 142 HB3 -0.39 -0.06 0.04 -0.04 2.02 1.57 3k5iB1 PRO 142 HG2 -2.32 -0.01 -0.19 -0.04 2.03 -0.54 3k5iB1 PRO 142 HG3 -1.32 -0.01 -0.00 -0.04 2.03 0.66 3k5iB1 PRO 142 HD2 -0.49 0.07 0.09 -0.04 3.68 3.31 3k5iB1 PRO 142 HD3 -0.36 0.06 0.32 -0.04 3.65 3.62 3k5iB1 LEU 143 H 0.05 0.46 0.33 -0.55 8.37 8.67 3k5iB1 LEU 143 HA 0.42 0.08 0.62 -0.75 4.35 4.71 3k5iB1 LEU 143 HB2 0.09 0.20 0.00 -0.04 1.64 1.89 3k5iB1 LEU 143 HB3 -0.03 0.34 -0.14 -0.04 1.64 1.77 3k5iB1 LEU 143 HG -0.09 -0.02 -0.08 -0.04 1.64 1.41 3k5iB1 LEU 143 HD13 0.08 -0.07 -0.33 -0.04 0.93 0.57 3k5iB1 LEU 143 HD23 -0.33 0.00 -0.19 -0.04 0.89 0.33 3k5iB1 MET 144 H 0.24 0.99 0.20 -0.55 8.47 9.35 3k5iB1 MET 144 HA 0.28 0.06 0.90 -0.75 4.52 5.02 3k5iB1 MET 144 HB2 0.02 -0.02 -0.05 -0.04 2.15 2.06 3k5iB1 MET 144 HB3 0.03 -0.03 0.11 -0.04 2.03 2.10 3k5iB1 MET 144 HG2 -0.01 -0.01 -0.10 -0.04 2.63 2.47 3k5iB1 MET 144 HG3 0.04 0.10 -0.29 -0.04 2.56 2.37 3k5iB1 MET 144 HE3 0.06 -0.00 -0.09 -0.04 2.10 2.02 3k5iB1 LEU 145 H 0.17 0.67 0.30 -0.55 8.37 8.96 3k5iB1 LEU 145 HA -0.00 -0.03 0.53 -0.75 4.35 4.09 3k5iB1 LEU 145 HB2 0.16 -0.07 0.10 -0.04 1.64 1.79 3k5iB1 LEU 145 HB3 0.23 -0.03 0.28 -0.04 1.64 2.08 3k5iB1 LEU 145 HG 0.03 0.06 -0.24 -0.04 1.64 1.46 3k5iB1 LEU 145 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3k5iB1 LEU 145 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 3k5iB1 LYS 146 H -0.24 0.61 0.46 -0.55 8.42 8.69 3k5iB1 LYS 146 HA -0.02 0.24 0.95 -0.75 4.32 4.75 3k5iB1 LYS 146 HB2 -0.31 -0.02 -0.07 -0.04 1.87 1.42 3k5iB1 LYS 146 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.80 3k5iB1 LYS 146 HG2 -0.05 -0.06 -0.69 -0.04 1.46 0.61 3k5iB1 LYS 146 HG3 -0.32 0.09 -0.07 -0.04 1.46 1.12 3k5iB1 LYS 146 HD2 -0.00 -0.05 -0.07 -0.04 1.69 1.52 3k5iB1 LYS 146 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.52 3k5iB1 LYS 146 HE2 0.09 0.04 -0.07 -0.04 2.99 3.02 3k5iB1 LYS 146 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.87 3k5iB1 SER 147 H 0.06 0.40 0.24 -0.55 8.46 8.60 3k5iB1 SER 147 HA 0.09 0.28 0.97 -0.75 4.49 5.07 3k5iB1 SER 147 HB2 0.08 -0.17 0.11 -0.04 3.95 3.93 3k5iB1 SER 147 HB3 0.06 0.06 0.08 -0.04 3.93 4.09 3k5iB1 LYS 148 H 0.14 0.38 0.26 -0.55 8.42 8.65 3k5iB1 LYS 148 HA 0.20 0.04 0.56 -0.75 4.32 4.37 3k5iB1 LYS 148 HB2 0.07 0.06 0.06 -0.04 1.87 2.01 3k5iB1 LYS 148 HB3 0.07 -0.24 0.11 -0.04 1.79 1.68 3k5iB1 LYS 148 HG2 0.24 0.01 -0.04 -0.04 1.46 1.63 3k5iB1 LYS 148 HG3 0.11 0.30 0.15 -0.04 1.46 1.99 3k5iB1 LYS 148 HD2 -0.03 0.07 -0.18 -0.04 1.69 1.51 3k5iB1 LYS 148 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3k5iB1 LYS 148 HE2 0.02 -0.16 -0.00 -0.04 2.99 2.80 3k5iB1 LYS 148 HE3 -0.30 0.01 -0.11 -0.04 2.99 2.56 3k5iB1 THR 149 H 0.07 0.10 -0.06 -0.55 8.28 7.84 3k5iB1 THR 149 HA 0.02 0.45 1.23 -0.75 4.39 5.34 3k5iB1 THR 149 HB 0.02 0.00 0.09 -0.04 4.32 4.39 3k5iB1 THR 149 HG23 0.03 0.03 -0.11 -0.04 1.22 1.14 3k5iB1 ARG 155 HA 0.05 0.01 0.27 -0.75 4.34 3.93 3k5iB1 ARG 155 HB2 0.04 -0.00 0.08 -0.04 1.90 1.98 3k5iB1 ARG 155 HB3 0.05 -0.02 -0.08 -0.04 1.80 1.71 3k5iB1 ARG 155 HG2 0.04 0.02 0.10 -0.04 1.67 1.79 3k5iB1 ARG 155 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 3k5iB1 ARG 155 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3k5iB1 ARG 155 HD3 0.04 -0.01 -0.09 -0.04 3.22 3.12 3k5iB1 GLY 156 H 0.07 0.18 0.31 -0.55 8.43 8.44 3k5iB1 GLY 156 HA2 0.07 0.21 0.71 -0.51 4.01 4.49 3k5iB1 GLY 156 HA3 0.07 -0.03 -0.86 -0.51 4.01 2.69 3k5iB1 ASN 157 H 0.08 0.24 -0.03 -0.55 8.53 8.27 3k5iB1 ASN 157 HA 0.09 0.33 1.05 -0.75 4.76 5.47 3k5iB1 ASN 157 HB2 0.06 -0.02 -0.01 -0.04 2.88 2.88 3k5iB1 ASN 157 HB3 0.08 -0.04 -0.07 -0.04 2.79 2.72 3k5iB1 ASN 157 HD21 0.05 -0.00 -0.04 -0.04 7.03 6.99 3k5iB1 ASN 157 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.70 3k5iB1 PHE 158 H 0.17 0.66 0.20 -0.55 8.34 8.82 3k5iB1 PHE 158 HA 0.06 0.12 0.84 -0.75 4.62 4.89 3k5iB1 PHE 158 HB2 0.03 0.11 -0.32 -0.04 3.15 2.93 3k5iB1 PHE 158 HB3 0.04 -0.09 0.01 -0.04 3.06 2.98 3k5iB1 PHE 158 HD2 0.04 0.00 -0.33 -0.04 7.28 6.95 3k5iB1 PHE 158 HE2 0.02 -0.06 -0.06 -0.04 7.38 7.24 3k5iB1 PHE 158 HZ 0.02 -0.08 -0.08 -0.04 7.32 7.14 3k5iB1 ARG 159 H -0.26 0.17 0.11 -0.55 8.46 7.93 3k5iB1 ARG 159 HA 0.24 0.13 0.58 -0.75 4.34 4.53 3k5iB1 ARG 159 HB2 0.24 0.02 0.05 -0.04 1.90 2.17 3k5iB1 ARG 159 HB3 -0.10 -0.01 0.18 -0.04 1.80 1.82 3k5iB1 ARG 159 HG2 -0.14 -0.09 -0.14 -0.04 1.67 1.26 3k5iB1 ARG 159 HG3 -0.18 0.06 -0.27 -0.04 1.67 1.24 3k5iB1 ARG 159 HD2 0.12 0.01 -0.04 -0.04 3.22 3.27 3k5iB1 ARG 159 HD3 -0.10 -0.02 -0.03 -0.04 3.22 3.03 3k5iB1 VAL 160 H 0.18 0.88 0.44 -0.55 8.24 9.19 3k5iB1 VAL 160 HA 0.24 0.13 0.99 -0.75 4.13 4.74 3k5iB1 VAL 160 HB 0.21 0.01 0.12 -0.04 2.12 2.42 3k5iB1 VAL 160 HG13 0.25 -0.03 -0.20 -0.04 0.97 0.95 3k5iB1 VAL 160 HG23 0.33 0.06 -0.17 -0.04 0.95 1.12 3k5iB1 ASN 161 H 0.04 0.17 0.11 -0.55 8.53 8.30 3k5iB1 ASN 161 HA -0.01 0.16 0.92 -0.75 4.76 5.07 3k5iB1 ASN 161 HB2 -0.07 -0.03 0.06 -0.04 2.88 2.80 3k5iB1 ASN 161 HB3 -0.11 0.04 0.09 -0.04 2.79 2.76 3k5iB1 ASN 161 HD21 -0.10 0.04 -0.01 -0.04 7.03 6.92 3k5iB1 ASN 161 HD22 -0.07 -0.02 0.02 -0.04 7.74 7.63 3k5iB1 SER 162 H -0.10 0.17 0.01 -0.55 8.46 8.00 3k5iB1 SER 162 HA -1.20 0.24 0.63 -0.75 4.49 3.42 3k5iB1 SER 162 HB2 -0.30 -0.14 0.04 -0.04 3.95 3.52 3k5iB1 SER 162 HB3 -0.24 0.17 -0.11 -0.04 3.93 3.71 3k5iB1 GLN 163 H -0.53 0.21 0.10 -0.55 8.47 7.70 3k5iB1 GLN 163 HA -0.06 0.12 0.29 -0.75 4.36 3.95 3k5iB1 GLN 163 HB2 -0.15 0.04 0.15 -0.04 2.15 2.15 3k5iB1 GLN 163 HB3 -0.08 0.00 0.05 -0.04 2.02 1.95 3k5iB1 GLN 163 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.32 3k5iB1 GLN 163 HG3 0.06 0.00 0.04 -0.04 2.39 2.46 3k5iB1 GLN 163 HE21 0.05 0.05 -0.04 -0.04 6.97 6.99 3k5iB1 GLN 163 HE22 0.05 -0.05 -0.04 -0.04 7.69 7.60 3k5iB1 ASP 164 H -0.11 0.10 -0.09 -0.55 8.40 7.75 3k5iB1 ASP 164 HA -0.03 0.14 0.48 -0.75 4.63 4.46 3k5iB1 ASP 164 HB2 -0.05 -0.00 0.06 -0.04 2.71 2.67 3k5iB1 ASP 164 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 3k5iB1 ASP 165 H -0.02 0.28 -0.43 -0.55 8.40 7.67 3k5iB1 ASP 165 HA 0.04 0.12 0.48 -0.75 4.63 4.51 3k5iB1 ASP 165 HB2 0.14 0.03 0.04 -0.04 2.71 2.88 3k5iB1 ASP 165 HB3 0.24 0.04 0.13 -0.04 2.70 3.07 3k5iB1 ILE 166 H 0.02 0.48 -0.29 -0.55 8.25 7.92 3k5iB1 ILE 166 HA 0.00 0.00 0.32 -0.75 4.18 3.75 3k5iB1 ILE 166 HB 0.02 0.08 0.08 -0.04 1.89 2.03 3k5iB1 ILE 166 HG12 0.11 -0.07 -0.03 -0.04 1.49 1.46 3k5iB1 ILE 166 HG13 0.08 0.33 0.19 -0.04 1.21 1.77 3k5iB1 ILE 166 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 3k5iB1 ILE 166 HD13 0.13 -0.04 -0.12 -0.04 0.88 0.81 3k5iB1 PRO 167 HA -0.04 0.06 0.39 -0.51 4.44 4.34 3k5iB1 PRO 167 HB2 -0.02 -0.09 0.13 -0.04 2.28 2.26 3k5iB1 PRO 167 HB3 -0.02 0.04 0.04 -0.04 2.02 2.03 3k5iB1 PRO 167 HG2 -0.01 0.10 0.06 -0.04 2.03 2.13 3k5iB1 PRO 167 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 3k5iB1 PRO 167 HD2 -0.01 0.25 -0.15 -0.04 3.68 3.73 3k5iB1 PRO 167 HD3 -0.01 0.07 -0.04 -0.04 3.65 3.63 3k5iB1 GLU 168 H -0.05 0.20 -0.05 -0.55 8.60 8.16 3k5iB1 GLU 168 HA -0.08 0.01 0.44 -0.75 4.29 3.90 3k5iB1 GLU 168 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 3k5iB1 GLU 168 HB3 0.00 0.13 0.19 -0.04 1.99 2.27 3k5iB1 GLU 168 HG2 0.16 0.05 -0.20 -0.04 2.34 2.31 3k5iB1 GLU 168 HG3 0.07 -0.02 0.02 -0.04 2.34 2.37 3k5iB1 ALA 169 H -0.29 0.76 -0.13 -0.55 8.40 8.19 3k5iB1 ALA 169 HA -2.04 0.01 0.27 -0.75 4.34 1.83 3k5iB1 ALA 169 HB3 -0.31 -0.02 -0.10 -0.04 1.41 0.93 3k5iB1 LEU 170 H -0.19 0.39 -0.39 -0.55 8.37 7.64 3k5iB1 LEU 170 HA -0.11 0.12 0.42 -0.75 4.35 4.02 3k5iB1 LEU 170 HB2 -0.07 0.02 0.10 -0.04 1.64 1.65 3k5iB1 LEU 170 HB3 -0.05 0.04 -0.07 -0.04 1.64 1.52 3k5iB1 LEU 170 HG -0.07 -0.00 -0.13 -0.04 1.64 1.40 3k5iB1 LEU 170 HD13 -0.02 -0.03 -0.29 -0.04 0.93 0.54 3k5iB1 LEU 170 HD23 -0.03 0.06 -0.19 -0.04 0.89 0.69 3k5iB1 GLU 171 H -0.11 0.43 0.02 -0.55 8.60 8.40 3k5iB1 GLU 171 HA -0.04 0.02 0.42 -0.75 4.29 3.94 3k5iB1 GLU 171 HB2 -0.06 0.08 0.22 -0.04 2.09 2.29 3k5iB1 GLU 171 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 3k5iB1 GLU 171 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 3k5iB1 GLU 171 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 3k5iB1 ALA 172 H -0.14 0.38 -0.05 -0.55 8.40 8.05 3k5iB1 ALA 172 HA -0.01 -0.09 0.23 -0.75 4.34 3.71 3k5iB1 ALA 172 HB3 -0.18 0.02 -0.00 -0.04 1.41 1.21 3k5iB1 LEU 173 H -0.07 0.25 -1.08 -0.55 8.37 6.92 3k5iB1 LEU 173 HA 0.02 0.02 0.69 -0.75 4.35 4.33 3k5iB1 LEU 173 HB2 -0.03 0.04 0.02 -0.04 1.64 1.64 3k5iB1 LEU 173 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 3k5iB1 LEU 173 HG 0.05 -0.02 -0.53 -0.04 1.64 1.09 3k5iB1 LEU 173 HD13 0.08 -0.04 -0.30 -0.04 0.93 0.63 3k5iB1 LEU 173 HD23 0.09 0.04 -0.22 -0.04 0.89 0.75 3k5iB1 LYS 174 H -0.00 0.12 -0.00 -0.55 8.42 7.98 3k5iB1 LYS 174 HA -0.01 0.22 0.61 -0.75 4.32 4.38 3k5iB1 LYS 174 HB2 -0.00 -0.09 0.13 -0.04 1.87 1.87 3k5iB1 LYS 174 HB3 -0.01 -0.01 0.22 -0.04 1.79 1.95 3k5iB1 LYS 174 HG2 0.00 -0.08 0.08 -0.04 1.46 1.41 3k5iB1 LYS 174 HG3 -0.00 0.08 0.01 -0.04 1.46 1.50 3k5iB1 LYS 174 HD2 0.01 0.18 -0.02 -0.04 1.69 1.82 3k5iB1 LYS 174 HD3 0.01 -0.20 0.14 -0.04 1.68 1.59 3k5iB1 LYS 174 HE2 0.01 -0.03 0.03 -0.04 2.99 2.97 3k5iB1 LYS 174 HE3 0.02 0.09 0.02 -0.04 2.99 3.07 3k5iB1 ASP 175 H 0.01 0.06 0.11 -0.55 8.40 8.03 3k5iB1 ASP 175 HA 0.01 0.01 0.39 -0.75 4.63 4.29 3k5iB1 ASP 175 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 3k5iB1 ASP 175 HB3 0.02 0.00 0.02 -0.04 2.70 2.70 3k5iB1 ARG 176 H 0.02 -0.03 -0.57 -0.55 8.46 7.33 3k5iB1 ARG 176 HA 0.03 0.06 0.50 -0.75 4.34 4.17 3k5iB1 ARG 176 HB2 0.04 0.08 -0.12 -0.04 1.90 1.86 3k5iB1 ARG 176 HB3 0.04 -0.07 0.10 -0.04 1.80 1.83 3k5iB1 ARG 176 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 3k5iB1 ARG 176 HG3 0.03 -0.19 -0.03 -0.04 1.67 1.44 3k5iB1 ARG 176 HD2 0.03 0.11 -0.19 -0.04 3.22 3.13 3k5iB1 ARG 176 HD3 0.05 0.04 0.00 -0.04 3.22 3.27 3k5iB1 PRO 177 HA 0.01 0.16 0.73 -0.51 4.44 4.82 3k5iB1 PRO 177 HB2 0.01 -0.12 0.17 -0.04 2.28 2.31 3k5iB1 PRO 177 HB3 -0.01 0.06 0.19 -0.04 2.02 2.23 3k5iB1 PRO 177 HG2 0.02 -0.05 0.13 -0.04 2.03 2.09 3k5iB1 PRO 177 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3k5iB1 PRO 177 HD2 0.02 0.01 0.27 -0.04 3.68 3.94 3k5iB1 PRO 177 HD3 0.01 0.54 0.04 -0.04 3.65 4.21 3k5iB1 LEU 178 H 0.00 0.19 0.27 -0.55 8.37 8.28 3k5iB1 LEU 178 HA 0.12 0.09 1.00 -0.75 4.35 4.81 3k5iB1 LEU 178 HB2 -0.00 -0.16 -0.05 -0.04 1.64 1.38 3k5iB1 LEU 178 HB3 -0.02 0.15 0.17 -0.04 1.64 1.90 3k5iB1 LEU 178 HG 0.02 -0.20 -1.28 -0.04 1.64 0.14 3k5iB1 LEU 178 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.90 3k5iB1 LEU 178 HD23 0.03 -0.03 -0.32 -0.04 0.89 0.53 3k5iB1 TYR 179 H -0.08 0.82 0.47 -0.55 8.29 8.94 3k5iB1 TYR 179 HA -0.07 -0.00 0.86 -0.75 4.56 4.59 3k5iB1 TYR 179 HB2 -0.04 0.04 -0.38 -0.04 3.06 2.64 3k5iB1 TYR 179 HB3 -0.33 -0.07 -0.01 -0.04 2.98 2.53 3k5iB1 TYR 179 HD2 -0.01 -0.06 -0.20 -0.04 7.15 6.84 3k5iB1 TYR 179 HE2 0.07 0.05 -0.34 -0.04 6.85 6.58 3k5iB1 ALA 180 H 0.05 0.62 0.39 -0.55 8.40 8.92 3k5iB1 ALA 180 HA -0.20 0.24 1.33 -0.75 4.34 4.96 3k5iB1 ALA 180 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.26 3k5iB1 GLU 181 H -0.05 1.00 0.34 -0.55 8.60 9.34 3k5iB1 GLU 181 HA 0.17 0.22 1.06 -0.75 4.29 4.99 3k5iB1 GLU 181 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 3k5iB1 GLU 181 HB3 0.06 -0.06 -0.01 -0.04 1.99 1.93 3k5iB1 GLU 181 HG2 0.16 0.09 0.07 -0.04 2.34 2.63 3k5iB1 GLU 181 HG3 0.32 -0.01 -0.05 -0.04 2.34 2.57 3k5iB1 LYS 182 H 0.13 0.57 0.22 -0.55 8.42 8.79 3k5iB1 LYS 182 HA 0.12 0.10 0.43 -0.75 4.32 4.21 3k5iB1 LYS 182 HB2 0.09 0.04 0.11 -0.04 1.87 2.08 3k5iB1 LYS 182 HB3 0.10 -0.07 0.05 -0.04 1.79 1.83 3k5iB1 LYS 182 HG2 0.11 0.14 0.13 -0.04 1.46 1.79 3k5iB1 LYS 182 HG3 0.07 -0.03 0.08 -0.04 1.46 1.54 3k5iB1 LYS 182 HD2 0.10 -0.15 0.03 -0.04 1.69 1.63 3k5iB1 LYS 182 HD3 0.16 0.08 -0.00 -0.04 1.68 1.87 3k5iB1 LYS 182 HE2 0.07 -0.02 0.06 -0.04 2.99 3.06 3k5iB1 LYS 182 HE3 0.09 -0.10 0.04 -0.04 2.99 2.98 3k5iB1 TRP 183 H 0.32 0.31 0.14 -0.55 7.97 8.19 3k5iB1 TRP 183 HA -0.10 -0.05 0.23 -0.75 4.62 3.95 3k5iB1 TRP 183 HB2 -0.11 0.37 -0.02 -0.04 3.23 3.42 3k5iB1 TRP 183 HB3 -0.20 -0.04 -0.13 -0.04 3.23 2.82 3k5iB1 TRP 183 HD1 -2.02 -0.08 -0.42 -0.04 7.22 4.65 3k5iB1 TRP 183 HE1 -0.61 -0.03 -0.09 -0.04 10.20 9.43 3k5iB1 TRP 183 HE3 -0.08 -0.03 -0.39 -0.04 7.59 7.04 3k5iB1 TRP 183 HZ2 -0.19 -0.01 -0.05 -0.04 7.44 7.14 3k5iB1 TRP 183 HZ3 -0.04 -0.02 -0.35 -0.04 7.13 6.67 3k5iB1 TRP 183 HH2 -0.07 -0.04 -0.08 -0.04 7.19 6.95 3k5iB1 ALA 184 H -1.42 0.15 0.09 -0.55 8.40 6.67 3k5iB1 ALA 184 HA -0.14 0.21 0.87 -0.75 4.34 4.53 3k5iB1 ALA 184 HB3 -0.54 0.01 -0.01 -0.04 1.41 0.83 3k5iB1 TYR 185 H 0.18 0.21 -0.01 -0.55 8.29 8.12 3k5iB1 TYR 185 HA -0.12 0.16 0.64 -0.75 4.56 4.49 3k5iB1 TYR 185 HB2 0.02 -0.07 0.21 -0.04 3.06 3.18 3k5iB1 TYR 185 HB3 -0.01 0.01 0.10 -0.04 2.98 3.05 3k5iB1 TYR 185 HD2 0.10 0.01 -0.03 -0.04 7.15 7.18 3k5iB1 TYR 185 HE2 0.07 0.04 -0.04 -0.04 6.85 6.87 3k5iB1 PHE 186 H -0.99 0.29 -0.05 -0.55 8.34 7.03 3k5iB1 PHE 186 HA -0.01 0.15 0.93 -0.75 4.62 4.94 3k5iB1 PHE 186 HB2 0.01 -0.06 0.16 -0.04 3.15 3.22 3k5iB1 PHE 186 HB3 -0.12 -0.08 -0.03 -0.04 3.06 2.78 3k5iB1 PHE 186 HD2 -0.56 -0.04 -0.29 -0.04 7.28 6.35 3k5iB1 PHE 186 HE2 -0.47 -0.01 -0.05 -0.04 7.38 6.82 3k5iB1 PHE 186 HZ -0.16 -0.02 -0.03 -0.04 7.32 7.07 3k5iB1 LYS 187 H 0.17 0.39 0.20 -0.55 8.42 8.63 3k5iB1 LYS 187 HA 0.06 0.20 0.87 -0.75 4.32 4.69 3k5iB1 LYS 187 HB2 0.06 0.00 0.07 -0.04 1.87 1.96 3k5iB1 LYS 187 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 3k5iB1 LYS 187 HG2 0.08 -0.05 -0.27 -0.04 1.46 1.18 3k5iB1 LYS 187 HG3 0.08 0.01 -0.14 -0.04 1.46 1.37 3k5iB1 LYS 187 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 3k5iB1 LYS 187 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 3k5iB1 LYS 187 HE2 0.05 0.07 -0.05 -0.04 2.99 3.02 3k5iB1 LYS 187 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 3k5iB1 MET 188 H 0.29 0.20 0.12 -0.55 8.47 8.53 3k5iB1 MET 188 HA 0.19 0.13 0.50 -0.75 4.52 4.58 3k5iB1 MET 188 HB2 0.07 0.13 -0.09 -0.04 2.15 2.22 3k5iB1 MET 188 HB3 0.08 -0.07 -0.10 -0.04 2.03 1.90 3k5iB1 MET 188 HG2 0.04 0.14 -0.18 -0.04 2.63 2.59 3k5iB1 MET 188 HG3 0.05 -0.06 0.18 -0.04 2.56 2.69 3k5iB1 MET 188 HE3 0.02 -0.00 -0.14 -0.04 2.10 1.94 3k5iB1 GLU 189 H 0.04 0.22 0.24 -0.55 8.60 8.55 3k5iB1 GLU 189 HA -0.10 0.22 1.02 -0.75 4.29 4.68 3k5iB1 GLU 189 HB2 -0.04 0.11 0.19 -0.04 2.09 2.31 3k5iB1 GLU 189 HB3 -0.11 0.02 0.08 -0.04 1.99 1.95 3k5iB1 GLU 189 HG2 -0.74 0.05 -0.05 -0.04 2.34 1.55 3k5iB1 GLU 189 HG3 -0.37 -0.03 -0.08 -0.04 2.34 1.81 3k5iB1 LEU 190 H -0.09 1.07 0.48 -0.55 8.37 9.29 3k5iB1 LEU 190 HA -0.02 0.34 1.43 -0.75 4.35 5.34 3k5iB1 LEU 190 HB2 -0.03 -0.06 -0.06 -0.04 1.64 1.45 3k5iB1 LEU 190 HB3 -0.01 0.11 0.15 -0.04 1.64 1.85 3k5iB1 LEU 190 HG 0.01 -0.05 -0.57 -0.04 1.64 1.00 3k5iB1 LEU 190 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.65 3k5iB1 LEU 190 HD23 0.01 0.04 -0.21 -0.04 0.89 0.69 3k5iB1 ALA 191 H -0.02 0.63 0.39 -0.55 8.40 8.85 3k5iB1 ALA 191 HA -0.07 0.37 1.10 -0.75 4.34 4.98 3k5iB1 ALA 191 HB3 -0.02 -0.03 -0.11 -0.04 1.41 1.21 3k5iB1 VAL 192 H -0.06 0.52 0.26 -0.55 8.24 8.41 3k5iB1 VAL 192 HA 0.04 0.24 0.74 -0.75 4.13 4.40 3k5iB1 VAL 192 HB -0.01 -0.02 0.00 -0.04 2.12 2.04 3k5iB1 VAL 192 HG13 0.05 0.08 -0.18 -0.04 0.97 0.88 3k5iB1 VAL 192 HG23 0.00 -0.02 -0.35 -0.04 0.95 0.54 3k5iB1 ILE 193 H 0.11 0.25 0.08 -0.55 8.25 8.13 3k5iB1 ILE 193 HA -0.01 0.13 0.87 -0.75 4.18 4.42 3k5iB1 ILE 193 HB -0.06 -0.01 0.14 -0.04 1.89 1.91 3k5iB1 ILE 193 HG12 -0.13 0.05 -0.07 -0.04 1.49 1.29 3k5iB1 ILE 193 HG13 -0.28 -0.06 -0.01 -0.04 1.21 0.83 3k5iB1 ILE 193 HG23 0.04 0.00 -0.26 -0.04 0.93 0.66 3k5iB1 ILE 193 HD13 -0.04 -0.02 -0.23 -0.04 0.88 0.55 3k5iB1 VAL 194 H 0.07 0.78 0.37 -0.55 8.24 8.91 3k5iB1 VAL 194 HA 0.06 0.19 0.89 -0.75 4.13 4.51 3k5iB1 VAL 194 HB 0.04 -0.03 0.05 -0.04 2.12 2.14 3k5iB1 VAL 194 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.75 3k5iB1 VAL 194 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 3k5iB1 VAL 195 H 0.03 0.86 0.20 -0.55 8.24 8.78 3k5iB1 VAL 195 HA 0.13 0.13 0.74 -0.75 4.13 4.37 3k5iB1 VAL 195 HB -0.01 -0.07 -0.03 -0.04 2.12 1.98 3k5iB1 VAL 195 HG13 0.05 -0.00 -0.29 -0.04 0.97 0.68 3k5iB1 VAL 195 HG23 0.13 0.00 -0.39 -0.04 0.95 0.64 3k5iB1 LYS 196 H 0.14 0.47 0.05 -0.55 8.42 8.53 3k5iB1 LYS 196 HA -0.01 0.21 0.91 -0.75 4.32 4.67 3k5iB1 LYS 196 HB2 -0.03 -0.04 0.02 -0.04 1.87 1.78 3k5iB1 LYS 196 HB3 0.08 0.00 0.13 -0.04 1.79 1.96 3k5iB1 LYS 196 HG2 -0.06 0.08 -0.02 -0.04 1.46 1.42 3k5iB1 LYS 196 HG3 -0.17 -0.10 -0.14 -0.04 1.46 1.01 3k5iB1 LYS 196 HD2 -0.28 -0.06 -0.14 -0.04 1.69 1.17 3k5iB1 LYS 196 HD3 0.01 0.40 0.02 -0.04 1.68 2.07 3k5iB1 LYS 196 HE2 -0.07 -0.11 -0.06 -0.04 2.99 2.71 3k5iB1 LYS 196 HE3 -0.08 0.23 0.04 -0.04 2.99 3.14 3k5iB1 THR 197 H -0.01 0.87 0.36 -0.55 8.28 8.95 3k5iB1 THR 197 HA 0.00 0.14 0.76 -0.75 4.39 4.55 3k5iB1 THR 197 HB -0.01 0.01 0.08 -0.04 4.32 4.36 3k5iB1 THR 197 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.03 3k5iB1 LYS 198 H -0.00 0.24 0.15 -0.55 8.42 8.26 3k5iB1 LYS 198 HA 0.00 0.05 0.34 -0.75 4.32 3.96 3k5iB1 LYS 198 HB2 0.00 0.06 0.11 -0.04 1.87 2.01 3k5iB1 LYS 198 HB3 -0.00 -0.01 0.19 -0.04 1.79 1.92 3k5iB1 LYS 198 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 3k5iB1 LYS 198 HG3 -0.01 0.04 -0.29 -0.04 1.46 1.16 3k5iB1 LYS 198 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 3k5iB1 LYS 198 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 3k5iB1 LYS 198 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3k5iB1 LYS 198 HE3 -0.00 0.05 -0.20 -0.04 2.99 2.80 3k5iB1 ASP 199 H -0.01 -0.10 -0.48 -0.55 8.40 7.26 3k5iB1 ASP 199 HA -0.01 0.19 0.72 -0.75 4.63 4.77 3k5iB1 ASP 199 HB2 -0.02 -0.08 -0.04 -0.04 2.71 2.53 3k5iB1 ASP 199 HB3 -0.02 -0.00 -0.22 -0.04 2.70 2.42 3k5iB1 GLU 200 H -0.02 0.05 0.03 -0.55 8.60 8.12 3k5iB1 GLU 200 HA -0.03 0.21 0.76 -0.75 4.29 4.48 3k5iB1 GLU 200 HB2 -0.02 -0.12 -0.13 -0.04 2.09 1.78 3k5iB1 GLU 200 HB3 -0.03 0.03 -0.25 -0.04 1.99 1.70 3k5iB1 GLU 200 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.30 3k5iB1 GLU 200 HG3 -0.02 0.13 -0.00 -0.04 2.34 2.40 3k5iB1 VAL 201 H -0.03 0.26 0.10 -0.55 8.24 8.02 3k5iB1 VAL 201 HA -0.04 0.20 0.83 -0.75 4.13 4.37 3k5iB1 VAL 201 HB -0.05 -0.04 0.11 -0.04 2.12 2.10 3k5iB1 VAL 201 HG13 -0.07 0.04 -0.08 -0.04 0.97 0.82 3k5iB1 VAL 201 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.63 3k5iB1 LEU 202 H -0.03 0.87 0.30 -0.55 8.37 8.96 3k5iB1 LEU 202 HA -0.04 0.17 0.89 -0.75 4.35 4.62 3k5iB1 LEU 202 HB2 -0.07 -0.04 -0.04 -0.04 1.64 1.45 3k5iB1 LEU 202 HB3 -0.09 0.00 0.09 -0.04 1.64 1.60 3k5iB1 LEU 202 HG -0.04 0.03 -0.16 -0.04 1.64 1.43 3k5iB1 LEU 202 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3k5iB1 LEU 202 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.65 3k5iB1 SER 203 H -0.06 0.27 0.20 -0.55 8.46 8.33 3k5iB1 SER 203 HA 0.05 0.14 0.98 -0.75 4.49 4.91 3k5iB1 SER 203 HB2 0.05 0.03 0.03 -0.04 3.95 4.01 3k5iB1 SER 203 HB3 0.00 -0.00 -0.23 -0.04 3.93 3.66 3k5iB1 TYR 204 H 0.31 0.52 0.31 -0.55 8.29 8.87 3k5iB1 TYR 204 HA 0.03 0.22 0.82 -0.75 4.56 4.88 3k5iB1 TYR 204 HB2 0.06 -0.18 0.17 -0.04 3.06 3.07 3k5iB1 TYR 204 HB3 0.13 0.07 0.13 -0.04 2.98 3.27 3k5iB1 TYR 204 HD2 0.01 0.14 -0.03 -0.04 7.15 7.23 3k5iB1 TYR 204 HE2 -0.05 0.07 -0.09 -0.04 6.85 6.74 3k5iB1 PRO 205 HA 0.07 0.06 0.42 -0.51 4.44 4.48 3k5iB1 PRO 205 HB2 0.07 0.02 -0.01 -0.04 2.28 2.33 3k5iB1 PRO 205 HB3 0.06 -0.02 0.13 -0.04 2.02 2.15 3k5iB1 PRO 205 HG2 0.13 -0.05 0.11 -0.04 2.03 2.18 3k5iB1 PRO 205 HG3 0.08 0.04 0.09 -0.04 2.03 2.20 3k5iB1 PRO 205 HD2 0.35 0.05 0.14 -0.04 3.68 4.17 3k5iB1 PRO 205 HD3 0.22 0.44 0.31 -0.04 3.65 4.58 3k5iB1 THR 206 H 0.03 0.06 0.18 -0.55 8.28 8.00 3k5iB1 THR 206 HA 0.02 0.21 0.58 -0.75 4.39 4.44 3k5iB1 THR 206 HB 0.01 -0.09 0.19 -0.04 4.32 4.38 3k5iB1 THR 206 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 3k5iB1 VAL 207 H -0.01 0.71 0.47 -0.55 8.24 8.86 3k5iB1 VAL 207 HA -0.06 -0.03 1.06 -0.75 4.13 4.35 3k5iB1 VAL 207 HB -0.20 -0.00 -0.17 -0.04 2.12 1.70 3k5iB1 VAL 207 HG13 -0.34 0.05 -0.22 -0.04 0.97 0.42 3k5iB1 VAL 207 HG23 -0.02 0.05 -0.14 -0.04 0.95 0.79 3k5iB1 GLU 208 H 0.02 0.55 0.30 -0.55 8.60 8.93 3k5iB1 GLU 208 HA 0.03 0.34 0.96 -0.75 4.29 4.87 3k5iB1 GLU 208 HB2 0.03 -0.01 0.16 -0.04 2.09 2.22 3k5iB1 GLU 208 HB3 0.11 -0.01 0.33 -0.04 1.99 2.37 3k5iB1 GLU 208 HG2 0.12 0.01 -0.20 -0.04 2.34 2.23 3k5iB1 GLU 208 HG3 0.02 0.06 0.08 -0.04 2.34 2.47 3k5iB1 THR 209 H 0.03 0.50 0.29 -0.55 8.28 8.55 3k5iB1 THR 209 HA 0.06 0.34 1.54 -0.75 4.39 5.57 3k5iB1 THR 209 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 3k5iB1 THR 209 HG23 0.01 0.00 -0.34 -0.04 1.22 0.85 3k5iB1 VAL 210 H 0.06 1.05 0.49 -0.55 8.24 9.28 3k5iB1 VAL 210 HA 0.08 0.14 1.08 -0.75 4.13 4.67 3k5iB1 VAL 210 HB 0.15 -0.07 0.16 -0.04 2.12 2.32 3k5iB1 VAL 210 HG13 0.10 0.01 -0.06 -0.04 0.97 0.98 3k5iB1 VAL 210 HG23 0.19 0.00 -0.25 -0.04 0.95 0.86 3k5iB1 GLN 211 H 0.07 0.17 0.12 -0.55 8.47 8.28 3k5iB1 GLN 211 HA 0.04 0.24 0.91 -0.75 4.36 4.78 3k5iB1 GLN 211 HB2 0.06 0.00 -0.04 -0.04 2.15 2.13 3k5iB1 GLN 211 HB3 0.05 -0.07 -0.21 -0.04 2.02 1.75 3k5iB1 GLN 211 HG2 0.03 -0.04 -0.80 -0.04 2.40 1.55 3k5iB1 GLN 211 HG3 0.02 -0.07 -0.54 -0.04 2.39 1.76 3k5iB1 GLN 211 HE21 0.02 0.04 -0.13 -0.04 6.97 6.86 3k5iB1 GLN 211 HE22 0.01 -0.08 -0.20 -0.04 7.69 7.38 3k5iB1 GLU 212 H 0.03 0.39 0.03 -0.55 8.60 8.51 3k5iB1 GLU 212 HA 0.04 0.07 0.66 -0.75 4.29 4.31 3k5iB1 GLU 212 HB2 0.04 0.10 -0.15 -0.04 2.09 2.04 3k5iB1 GLU 212 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 3k5iB1 GLU 212 HG2 0.03 0.03 -0.15 -0.04 2.34 2.20 3k5iB1 GLU 212 HG3 0.03 -0.06 0.00 -0.04 2.34 2.27 3k5iB1 ASP 213 H 0.03 0.17 0.11 -0.55 8.40 8.17 3k5iB1 ASP 213 HA 0.02 0.04 0.35 -0.75 4.63 4.29 3k5iB1 ASP 213 HB2 0.02 0.33 0.05 -0.04 2.71 3.07 3k5iB1 ASP 213 HB3 0.02 0.02 0.24 -0.04 2.70 2.94 3k5iB1 SER 214 H 0.04 -0.03 -0.28 -0.55 8.46 7.64 3k5iB1 SER 214 HA 0.04 -0.07 0.18 -0.75 4.49 3.89 3k5iB1 SER 214 HB2 0.03 0.24 -0.21 -0.04 3.95 3.97 3k5iB1 SER 214 HB3 0.04 0.01 0.13 -0.04 3.93 4.07 3k5iB1 ILE 215 H 0.03 0.39 -0.43 -0.55 8.25 7.68 3k5iB1 ILE 215 HA 0.01 0.14 0.99 -0.75 4.18 4.57 3k5iB1 ILE 215 HB 0.02 0.07 0.04 -0.04 1.89 1.98 3k5iB1 ILE 215 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.34 3k5iB1 ILE 215 HG13 0.02 0.09 -0.27 -0.04 1.21 1.01 3k5iB1 ILE 215 HG23 0.01 0.08 -0.03 -0.04 0.93 0.95 3k5iB1 ILE 215 HD13 0.02 0.03 0.06 -0.04 0.88 0.94 3k5iB1 CYS 216 H -0.01 0.10 0.09 -0.55 8.50 8.14 3k5iB1 CYS 216 HA 0.01 -0.02 0.25 -0.75 4.58 4.06 3k5iB1 CYS 216 HB2 -0.04 -0.03 0.02 -0.04 2.97 2.88 3k5iB1 CYS 216 HB3 -0.05 -0.02 0.03 -0.04 2.97 2.89 3k5iB1 LYS 217 H 0.02 0.85 0.57 -0.55 8.42 9.31 3k5iB1 LYS 217 HA 0.01 0.17 0.92 -0.75 4.32 4.67 3k5iB1 LYS 217 HB2 0.03 -0.03 -0.06 -0.04 1.87 1.77 3k5iB1 LYS 217 HB3 0.04 -0.07 0.10 -0.04 1.79 1.82 3k5iB1 LYS 217 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 3k5iB1 LYS 217 HG3 0.03 0.03 0.00 -0.04 1.46 1.48 3k5iB1 LYS 217 HD2 0.04 0.01 -0.13 -0.04 1.69 1.58 3k5iB1 LYS 217 HD3 0.05 -0.04 -0.10 -0.04 1.68 1.54 3k5iB1 LYS 217 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 3k5iB1 LYS 217 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 3k5iB1 LEU 218 H 0.02 0.49 0.45 -0.55 8.37 8.79 3k5iB1 LEU 218 HA -0.07 0.40 1.19 -0.75 4.35 5.10 3k5iB1 LEU 218 HB2 0.09 -0.07 0.06 -0.04 1.64 1.67 3k5iB1 LEU 218 HB3 -0.27 0.00 -0.08 -0.04 1.64 1.25 3k5iB1 LEU 218 HG -0.01 0.04 -0.24 -0.04 1.64 1.40 3k5iB1 LEU 218 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.94 3k5iB1 LEU 218 HD23 -0.15 0.03 -0.06 -0.04 0.89 0.66 3k5iB1 VAL 219 H -0.23 0.55 0.36 -0.55 8.24 8.37 3k5iB1 VAL 219 HA -0.01 0.39 1.15 -0.75 4.13 4.90 3k5iB1 VAL 219 HB -0.09 -0.11 0.18 -0.04 2.12 2.06 3k5iB1 VAL 219 HG13 -0.08 0.03 -0.24 -0.04 0.97 0.64 3k5iB1 VAL 219 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.63 3k5iB1 TYR 220 H 0.14 0.55 0.30 -0.55 8.29 8.73 3k5iB1 TYR 220 HA -0.06 0.19 0.88 -0.75 4.56 4.82 3k5iB1 TYR 220 HB2 -0.03 -0.12 0.23 -0.04 3.06 3.10 3k5iB1 TYR 220 HB3 -0.03 0.08 0.03 -0.04 2.98 3.02 3k5iB1 TYR 220 HD2 -0.01 0.05 -0.10 -0.04 7.15 7.05 3k5iB1 TYR 220 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 3k5iB1 ALA 221 H -0.12 0.66 0.32 -0.55 8.40 8.72 3k5iB1 ALA 221 HA -0.21 -0.02 1.00 -0.75 4.34 4.36 3k5iB1 ALA 221 HB3 -0.77 0.01 -0.01 -0.04 1.41 0.59 3k5iB1 PRO 222 HA -0.12 0.06 0.52 -0.51 4.44 4.39 3k5iB1 PRO 222 HB2 -0.01 0.11 0.08 -0.04 2.28 2.42 3k5iB1 PRO 222 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3k5iB1 PRO 222 HG2 0.01 0.01 0.01 -0.04 2.03 2.01 3k5iB1 PRO 222 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3k5iB1 PRO 222 HD2 0.01 -0.02 0.18 -0.04 3.68 3.81 3k5iB1 PRO 222 HD3 0.00 0.17 0.29 -0.04 3.65 4.07 3k5iB1 ALA 223 H -0.02 0.37 0.34 -0.55 8.40 8.55 3k5iB1 ALA 223 HA 0.03 -0.06 0.50 -0.75 4.34 4.04 3k5iB1 ALA 223 HB3 0.00 0.00 -0.13 -0.04 1.41 1.24 3k5iB1 ARG 224 H -0.02 0.05 0.20 -0.55 8.46 8.13 3k5iB1 ARG 224 HA -0.01 0.01 0.44 -0.75 4.34 4.03 3k5iB1 ARG 224 HB2 -0.12 -0.01 0.13 -0.04 1.90 1.86 3k5iB1 ARG 224 HB3 -0.08 0.01 -0.07 -0.04 1.80 1.62 3k5iB1 ARG 224 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 3k5iB1 ARG 224 HG3 -0.03 0.03 0.09 -0.04 1.67 1.72 3k5iB1 ARG 224 HD2 -0.15 -0.01 -0.03 -0.04 3.22 2.98 3k5iB1 ARG 224 HD3 -0.14 0.01 -0.04 -0.04 3.22 3.02 3k5iB1 ASN 225 H -0.01 0.10 0.13 -0.55 8.53 8.21 3k5iB1 ASN 225 HA -0.00 -0.02 0.31 -0.75 4.76 4.29 3k5iB1 ASN 225 HB2 -0.01 0.04 0.19 -0.04 2.88 3.06 3k5iB1 ASN 225 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 3k5iB1 ASN 225 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 3k5iB1 ASN 225 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 3k5iB1 VAL 226 H -0.00 0.29 -0.20 -0.55 8.24 7.77 3k5iB1 VAL 226 HA 0.01 0.10 0.67 -0.75 4.13 4.15 3k5iB1 VAL 226 HB 0.00 0.15 -0.13 -0.04 2.12 2.11 3k5iB1 VAL 226 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 3k5iB1 VAL 226 HG23 0.00 0.11 -0.38 -0.04 0.95 0.64 3k5iB1 SER 227 H 0.01 0.16 0.06 -0.55 8.46 8.15 3k5iB1 SER 227 HA 0.00 0.10 0.40 -0.75 4.49 4.24 3k5iB1 SER 227 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 3k5iB1 SER 227 HB3 0.01 0.14 0.13 -0.04 3.93 4.16 3k5iB1 ASP 228 H 0.00 0.18 0.21 -0.55 8.40 8.24 3k5iB1 ASP 228 HA 0.01 0.14 0.42 -0.75 4.63 4.44 3k5iB1 ASP 228 HB2 0.00 -0.07 0.21 -0.04 2.71 2.82 3k5iB1 ASP 228 HB3 0.00 0.06 -0.03 -0.04 2.70 2.69 3k5iB1 ALA 229 H 0.00 0.06 -0.17 -0.55 8.40 7.75 3k5iB1 ALA 229 HA 0.00 0.10 0.41 -0.75 4.34 4.10 3k5iB1 ALA 229 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 3k5iB1 ILE 230 H 0.01 0.09 -0.24 -0.55 8.25 7.56 3k5iB1 ILE 230 HA 0.01 0.10 0.48 -0.75 4.18 4.02 3k5iB1 ILE 230 HB 0.01 0.05 0.02 -0.04 1.89 1.93 3k5iB1 ILE 230 HG12 0.02 0.20 0.05 -0.04 1.49 1.72 3k5iB1 ILE 230 HG13 0.01 -0.16 0.04 -0.04 1.21 1.06 3k5iB1 ILE 230 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 3k5iB1 ILE 230 HD13 0.02 -0.03 0.05 -0.04 0.88 0.87 3k5iB1 ASN 231 H 0.01 0.48 -0.29 -0.55 8.53 8.17 3k5iB1 ASN 231 HA 0.01 0.00 0.37 -0.75 4.76 4.39 3k5iB1 ASN 231 HB2 0.01 0.11 0.07 -0.04 2.88 3.03 3k5iB1 ASN 231 HB3 0.01 0.16 0.20 -0.04 2.79 3.12 3k5iB1 ASN 231 HD21 0.01 0.00 0.16 -0.04 7.03 7.17 3k5iB1 ASN 231 HD22 0.01 0.09 0.08 -0.04 7.74 7.88 3k5iB1 GLN 232 H 0.01 0.49 -0.06 -0.55 8.47 8.36 3k5iB1 GLN 232 HA 0.00 0.01 0.35 -0.75 4.36 3.97 3k5iB1 GLN 232 HB2 0.00 0.11 0.17 -0.04 2.15 2.40 3k5iB1 GLN 232 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 3k5iB1 GLN 232 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 3k5iB1 GLN 232 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 3k5iB1 GLN 232 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3k5iB1 GLN 232 HE22 0.00 0.02 -0.01 -0.04 7.69 7.65 3k5iB1 LYS 233 H 0.00 0.72 -0.19 -0.55 8.42 8.39 3k5iB1 LYS 233 HA -0.00 0.01 0.42 -0.75 4.32 4.00 3k5iB1 LYS 233 HB2 0.00 0.00 0.15 -0.04 1.87 1.98 3k5iB1 LYS 233 HB3 0.01 0.00 0.14 -0.04 1.79 1.89 3k5iB1 LYS 233 HG2 0.00 -0.02 0.01 -0.04 1.46 1.40 3k5iB1 LYS 233 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3k5iB1 LYS 233 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 3k5iB1 LYS 233 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 3k5iB1 LYS 233 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3k5iB1 LYS 233 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 3k5iB1 ALA 234 H 0.00 0.73 -0.15 -0.55 8.40 8.43 3k5iB1 ALA 234 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 3k5iB1 ALA 234 HB3 -0.00 0.06 0.03 -0.04 1.41 1.46 3k5iB1 GLN 235 H 0.00 0.52 -0.13 -0.55 8.47 8.32 3k5iB1 GLN 235 HA 0.00 0.00 0.32 -0.75 4.36 3.93 3k5iB1 GLN 235 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 3k5iB1 GLN 235 HB3 0.00 -0.02 -0.09 -0.04 2.02 1.87 3k5iB1 GLN 235 HG2 0.03 0.12 -0.05 -0.04 2.40 2.46 3k5iB1 GLN 235 HG3 0.02 0.00 0.01 -0.04 2.39 2.38 3k5iB1 GLN 235 HE21 0.02 -0.00 -0.08 -0.04 6.97 6.87 3k5iB1 GLN 235 HE22 0.02 -0.08 -0.10 -0.04 7.69 7.49 3k5iB1 GLU 236 H -0.01 0.58 -0.25 -0.55 8.60 8.38 3k5iB1 GLU 236 HA -0.02 0.00 0.37 -0.75 4.29 3.89 3k5iB1 GLU 236 HB2 -0.01 0.22 0.26 -0.04 2.09 2.51 3k5iB1 GLU 236 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.88 3k5iB1 GLU 236 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 3k5iB1 GLU 236 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3k5iB1 LEU 237 H -0.02 0.56 -0.09 -0.55 8.37 8.28 3k5iB1 LEU 237 HA -0.02 0.05 0.35 -0.75 4.35 3.97 3k5iB1 LEU 237 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.65 3k5iB1 LEU 237 HB3 -0.02 0.08 0.16 -0.04 1.64 1.82 3k5iB1 LEU 237 HG -0.03 -0.02 -0.22 -0.04 1.64 1.33 3k5iB1 LEU 237 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.60 3k5iB1 LEU 237 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 3k5iB1 ALA 238 H -0.03 0.81 -0.13 -0.55 8.40 8.51 3k5iB1 ALA 238 HA -0.04 -0.04 0.32 -0.75 4.34 3.83 3k5iB1 ALA 238 HB3 -0.02 0.03 0.01 -0.04 1.41 1.38 3k5iB1 ARG 239 H -0.03 0.64 -0.19 -0.55 8.46 8.33 3k5iB1 ARG 239 HA -0.06 -0.05 0.29 -0.75 4.34 3.77 3k5iB1 ARG 239 HB2 -0.03 0.09 0.09 -0.04 1.90 2.01 3k5iB1 ARG 239 HB3 -0.04 -0.02 -0.07 -0.04 1.80 1.62 3k5iB1 ARG 239 HG2 -0.03 -0.05 -0.23 -0.04 1.67 1.32 3k5iB1 ARG 239 HG3 -0.02 0.23 -0.03 -0.04 1.67 1.82 3k5iB1 ARG 239 HD2 -0.03 0.12 -0.39 -0.04 3.22 2.89 3k5iB1 ARG 239 HD3 -0.02 -0.11 -0.24 -0.04 3.22 2.81 3k5iB1 LYS 240 H -0.04 0.63 -0.17 -0.55 8.42 8.29 3k5iB1 LYS 240 HA -0.06 0.00 0.45 -0.75 4.32 3.96 3k5iB1 LYS 240 HB2 -0.03 -0.06 0.08 -0.04 1.87 1.82 3k5iB1 LYS 240 HB3 -0.03 0.10 0.15 -0.04 1.79 1.96 3k5iB1 LYS 240 HG2 -0.03 0.03 -0.23 -0.04 1.46 1.19 3k5iB1 LYS 240 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.36 3k5iB1 LYS 240 HD2 -0.02 -0.08 -0.02 -0.04 1.69 1.54 3k5iB1 LYS 240 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 3k5iB1 LYS 240 HE2 -0.01 0.06 -0.10 -0.04 2.99 2.90 3k5iB1 LYS 240 HE3 0.00 0.08 -0.02 -0.04 2.99 3.01 3k5iB1 ALA 241 H -0.05 0.54 -0.21 -0.55 8.40 8.14 3k5iB1 ALA 241 HA -0.13 0.06 0.38 -0.75 4.34 3.90 3k5iB1 ALA 241 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 3k5iB1 VAL 242 H -0.06 0.61 -0.07 -0.55 8.24 8.17 3k5iB1 VAL 242 HA 0.10 -0.02 0.32 -0.75 4.13 3.78 3k5iB1 VAL 242 HB -0.18 0.10 0.04 -0.04 2.12 2.04 3k5iB1 VAL 242 HG13 -0.81 -0.02 -0.20 -0.04 0.97 -0.09 3k5iB1 VAL 242 HG23 -0.15 -0.02 -0.10 -0.04 0.95 0.64 3k5iB1 ALA 243 H -0.13 0.50 -0.38 -0.55 8.40 7.85 3k5iB1 ALA 243 HA -0.13 0.07 0.32 -0.75 4.34 3.84 3k5iB1 ALA 243 HB3 -0.09 0.00 0.05 -0.04 1.41 1.33 3k5iB1 ALA 244 H -0.40 0.39 -0.79 -0.55 8.40 7.05 3k5iB1 ALA 244 HA -0.61 0.01 0.40 -0.75 4.34 3.38 3k5iB1 ALA 244 HB3 -1.30 0.03 0.05 -0.04 1.41 0.15 3k5iB1 PHE 245 H -0.22 0.49 -0.48 -0.55 8.34 7.58 3k5iB1 PHE 245 HA -0.13 0.09 0.98 -0.75 4.62 4.81 3k5iB1 PHE 245 HB2 -0.21 0.13 -0.03 -0.04 3.15 3.00 3k5iB1 PHE 245 HB3 -0.03 -0.15 0.04 -0.04 3.06 2.88 3k5iB1 PHE 245 HD2 -0.26 0.03 0.02 -0.04 7.28 7.04 3k5iB1 PHE 245 HE2 -0.12 -0.04 -0.22 -0.04 7.38 6.96 3k5iB1 PHE 245 HZ -0.00 -0.02 -0.13 -0.04 7.32 7.12 3k5iB1 ASP 246 H 0.05 -0.01 0.17 -0.55 8.40 8.06 3k5iB1 ASP 246 HA -0.01 0.22 0.72 -0.75 4.63 4.81 3k5iB1 ASP 246 HB2 -0.07 0.00 0.07 -0.04 2.71 2.67 3k5iB1 ASP 246 HB3 -0.11 -0.19 0.18 -0.04 2.70 2.54 3k5iB1 GLY 247 H 0.01 0.20 0.13 -0.55 8.43 8.23 3k5iB1 GLY 247 HA2 0.03 0.04 0.42 -0.51 4.01 3.99 3k5iB1 GLY 247 HA3 0.06 -0.21 1.02 -0.51 4.01 4.37 3k5iB1 LYS 248 H 0.06 0.06 0.19 -0.55 8.42 8.17 3k5iB1 LYS 248 HA 0.10 0.25 0.55 -0.75 4.32 4.47 3k5iB1 LYS 248 HB2 0.02 -0.07 0.03 -0.04 1.87 1.80 3k5iB1 LYS 248 HB3 0.01 0.06 -0.22 -0.04 1.79 1.60 3k5iB1 LYS 248 HG2 0.02 0.02 -0.48 -0.04 1.46 0.99 3k5iB1 LYS 248 HG3 0.02 -0.10 -0.25 -0.04 1.46 1.09 3k5iB1 LYS 248 HD2 0.00 0.18 0.10 -0.04 1.69 1.92 3k5iB1 LYS 248 HD3 0.01 -0.11 0.05 -0.04 1.68 1.58 3k5iB1 LYS 248 HE2 0.01 -0.13 -0.00 -0.04 2.99 2.84 3k5iB1 LYS 248 HE3 0.00 0.12 0.04 -0.04 2.99 3.11 3k5iB1 GLY 249 H 0.11 0.56 0.20 -0.55 8.43 8.75 3k5iB1 GLY 249 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 3k5iB1 GLY 249 HA3 0.17 0.29 0.89 -0.51 4.01 4.85 3k5iB1 VAL 250 H 0.93 0.05 0.10 -0.55 8.24 8.77 3k5iB1 VAL 250 HA 0.20 0.24 0.70 -0.75 4.13 4.52 3k5iB1 VAL 250 HB -0.03 -0.09 0.07 -0.04 2.12 2.03 3k5iB1 VAL 250 HG13 -0.09 -0.03 -0.49 -0.04 0.97 0.33 3k5iB1 VAL 250 HG23 0.10 0.03 -0.10 -0.04 0.95 0.94 3k5iB1 PHE 251 H 0.24 0.76 0.29 -0.55 8.34 9.08 3k5iB1 PHE 251 HA -0.09 0.12 0.88 -0.75 4.62 4.78 3k5iB1 PHE 251 HB2 -0.04 -0.05 0.01 -0.04 3.15 3.03 3k5iB1 PHE 251 HB3 -0.10 0.00 -0.13 -0.04 3.06 2.79 3k5iB1 PHE 251 HD2 -0.12 0.04 -0.31 -0.04 7.28 6.84 3k5iB1 PHE 251 HE2 -0.24 0.00 -0.31 -0.04 7.38 6.79 3k5iB1 PHE 251 HZ -0.07 -0.01 -0.25 -0.04 7.32 6.95 3k5iB1 GLY 252 H -0.08 0.54 0.31 -0.55 8.43 8.66 3k5iB1 GLY 252 HA2 -0.12 0.17 1.02 -0.51 4.01 4.57 3k5iB1 GLY 252 HA3 -0.37 -0.11 0.34 -0.51 4.01 3.35 3k5iB1 VAL 253 H -0.13 0.57 0.31 -0.55 8.24 8.44 3k5iB1 VAL 253 HA -0.13 0.19 0.99 -0.75 4.13 4.42 3k5iB1 VAL 253 HB -0.07 -0.06 0.20 -0.04 2.12 2.15 3k5iB1 VAL 253 HG13 -0.07 0.00 -0.16 -0.04 0.97 0.70 3k5iB1 VAL 253 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.78 3k5iB1 GLU 254 H -0.18 0.74 0.40 -0.55 8.60 9.02 3k5iB1 GLU 254 HA -0.15 0.25 1.10 -0.75 4.29 4.73 3k5iB1 GLU 254 HB2 -0.23 -0.13 0.16 -0.04 2.09 1.85 3k5iB1 GLU 254 HB3 -0.17 0.03 0.10 -0.04 1.99 1.91 3k5iB1 GLU 254 HG2 -0.17 -0.05 -0.16 -0.04 2.34 1.92 3k5iB1 GLU 254 HG3 -0.20 0.08 -0.06 -0.04 2.34 2.12 3k5iB1 MET 255 H -0.17 0.98 0.45 -0.55 8.47 9.19 3k5iB1 MET 255 HA -0.35 0.09 1.13 -0.75 4.52 4.64 3k5iB1 MET 255 HB2 -0.08 -0.08 -0.09 -0.04 2.15 1.85 3k5iB1 MET 255 HB3 -0.08 0.07 -0.06 -0.04 2.03 1.92 3k5iB1 MET 255 HG2 -0.11 0.04 -0.21 -0.04 2.63 2.31 3k5iB1 MET 255 HG3 -0.12 -0.10 -0.84 -0.04 2.56 1.46 3k5iB1 MET 255 HE3 -0.05 0.00 -0.26 -0.04 2.10 1.75 3k5iB1 PHE 256 H -0.10 1.05 0.37 -0.55 8.34 9.11 3k5iB1 PHE 256 HA -0.21 0.14 0.94 -0.75 4.62 4.73 3k5iB1 PHE 256 HB2 -0.02 -0.02 0.01 -0.04 3.15 3.08 3k5iB1 PHE 256 HB3 0.06 -0.01 -0.14 -0.04 3.06 2.93 3k5iB1 PHE 256 HD2 -0.37 0.03 -0.12 -0.04 7.28 6.79 3k5iB1 PHE 256 HE2 -0.33 0.02 -0.07 -0.04 7.38 6.96 3k5iB1 PHE 256 HZ -0.17 0.01 -0.06 -0.04 7.32 7.05 3k5iB1 LEU 257 H 0.17 0.55 0.32 -0.55 8.37 8.86 3k5iB1 LEU 257 HA 0.09 0.17 0.67 -0.75 4.35 4.52 3k5iB1 LEU 257 HB2 0.07 0.01 -0.04 -0.04 1.64 1.64 3k5iB1 LEU 257 HB3 0.11 -0.16 0.18 -0.04 1.64 1.73 3k5iB1 LEU 257 HG 0.07 0.04 -0.14 -0.04 1.64 1.58 3k5iB1 LEU 257 HD13 0.05 0.02 -0.13 -0.04 0.93 0.83 3k5iB1 LEU 257 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 3k5iB1 LEU 258 H 0.09 1.03 0.21 -0.55 8.37 9.15 3k5iB1 LEU 258 HA 0.13 0.20 0.72 -0.75 4.35 4.64 3k5iB1 LEU 258 HB2 0.08 -0.03 0.02 -0.04 1.64 1.67 3k5iB1 LEU 258 HB3 0.09 -0.06 0.06 -0.04 1.64 1.69 3k5iB1 LEU 258 HG 0.12 0.08 -0.31 -0.04 1.64 1.48 3k5iB1 LEU 258 HD13 0.09 0.01 -0.13 -0.04 0.93 0.86 3k5iB1 LEU 258 HD23 0.15 -0.01 -0.43 -0.04 0.89 0.56 3k5iB1 GLU 259 H 0.08 0.36 0.21 -0.55 8.60 8.71 3k5iB1 GLU 259 HA 0.05 0.08 0.35 -0.75 4.29 4.01 3k5iB1 GLU 259 HB2 0.04 0.00 0.15 -0.04 2.09 2.23 3k5iB1 GLU 259 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 3k5iB1 GLU 259 HG2 0.04 -0.02 0.08 -0.04 2.34 2.40 3k5iB1 GLU 259 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 3k5iB1 ASP 260 H 0.04 0.04 -0.40 -0.55 8.40 7.54 3k5iB1 ASP 260 HA 0.02 0.20 0.65 -0.75 4.63 4.74 3k5iB1 ASP 260 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 3k5iB1 ASP 260 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 3k5iB1 ASP 261 H 0.04 0.61 -0.55 -0.55 8.40 7.95 3k5iB1 ASP 261 HA 0.04 0.04 0.28 -0.75 4.63 4.24 3k5iB1 ASP 261 HB2 0.02 0.22 -0.28 -0.04 2.71 2.62 3k5iB1 ASP 261 HB3 0.02 -0.10 0.14 -0.04 2.70 2.72 3k5iB1 SER 262 H 0.04 -0.08 -0.70 -0.55 8.46 7.17 3k5iB1 SER 262 HA 0.03 0.13 0.58 -0.75 4.49 4.47 3k5iB1 SER 262 HB2 0.03 0.07 0.04 -0.04 3.95 4.05 3k5iB1 SER 262 HB3 0.03 0.06 -0.01 -0.04 3.93 3.96 3k5iB1 ILE 263 H 0.03 0.16 0.13 -0.55 8.25 8.02 3k5iB1 ILE 263 HA 0.06 0.33 1.04 -0.75 4.18 4.86 3k5iB1 ILE 263 HB 0.01 -0.00 0.04 -0.04 1.89 1.89 3k5iB1 ILE 263 HG12 0.03 0.00 -0.13 -0.04 1.49 1.35 3k5iB1 ILE 263 HG13 0.03 -0.02 -0.28 -0.04 1.21 0.89 3k5iB1 ILE 263 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 3k5iB1 ILE 263 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 3k5iB1 MET 264 H 0.09 0.66 0.30 -0.55 8.47 8.97 3k5iB1 MET 264 HA 0.04 0.32 1.00 -0.75 4.52 5.12 3k5iB1 MET 264 HB2 0.19 -0.11 -0.12 -0.04 2.15 2.08 3k5iB1 MET 264 HB3 0.19 0.07 -0.23 -0.04 2.03 2.02 3k5iB1 MET 264 HG2 0.07 0.08 -0.38 -0.04 2.63 2.35 3k5iB1 MET 264 HG3 0.08 -0.05 -0.29 -0.04 2.56 2.27 3k5iB1 MET 264 HE3 0.23 -0.01 -0.17 -0.04 2.10 2.12 3k5iB1 LEU 265 H -0.02 0.75 0.23 -0.55 8.37 8.79 3k5iB1 LEU 265 HA -0.15 0.01 0.54 -0.75 4.35 4.00 3k5iB1 LEU 265 HB2 -0.05 0.00 0.00 -0.04 1.64 1.55 3k5iB1 LEU 265 HB3 -0.04 0.09 0.04 -0.04 1.64 1.68 3k5iB1 LEU 265 HG -0.11 0.00 -0.48 -0.04 1.64 1.02 3k5iB1 LEU 265 HD13 -0.09 0.02 -0.13 -0.04 0.93 0.69 3k5iB1 LEU 265 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.59 3k5iB1 CYS 266 H -0.37 0.65 0.44 -0.55 8.50 8.68 3k5iB1 CYS 266 HA -0.52 0.10 0.74 -0.75 4.58 4.15 3k5iB1 CYS 266 HB2 -2.09 -0.05 -0.12 -0.04 2.97 0.67 3k5iB1 CYS 266 HB3 -0.62 -0.01 -0.10 -0.04 2.97 2.20 3k5iB1 GLU 267 H -0.21 0.34 0.34 -0.55 8.60 8.53 3k5iB1 GLU 267 HA -0.06 0.19 0.52 -0.75 4.29 4.19 3k5iB1 GLU 267 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 3k5iB1 GLU 267 HB3 -0.02 0.14 0.02 -0.04 1.99 2.09 3k5iB1 GLU 267 HG2 -0.08 -0.05 -0.25 -0.04 2.34 1.92 3k5iB1 GLU 267 HG3 -0.09 -0.10 -0.16 -0.04 2.34 1.95 3k5iB1 ILE 268 H -0.05 0.32 0.18 -0.55 8.25 8.14 3k5iB1 ILE 268 HA -0.10 0.19 1.11 -0.75 4.18 4.62 3k5iB1 ILE 268 HB -0.07 -0.01 -0.05 -0.04 1.89 1.72 3k5iB1 ILE 268 HG12 -0.03 0.01 -0.21 -0.04 1.49 1.22 3k5iB1 ILE 268 HG13 0.00 -0.03 -0.24 -0.04 1.21 0.91 3k5iB1 ILE 268 HG23 0.00 -0.01 -0.34 -0.04 0.93 0.54 3k5iB1 ILE 268 HD13 0.12 0.02 -0.22 -0.04 0.88 0.75 3k5iB1 ALA 269 H -0.12 0.84 0.35 -0.55 8.40 8.92 3k5iB1 ALA 269 HA -0.08 0.14 0.80 -0.75 4.34 4.43 3k5iB1 ALA 269 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.37 3k5iB1 SER 270 H -0.19 0.16 0.01 -0.55 8.46 7.89 3k5iB1 SER 270 HA -0.77 0.13 0.47 -0.75 4.49 3.56 3k5iB1 SER 270 HB2 -0.45 0.06 0.13 -0.04 3.95 3.65 3k5iB1 SER 270 HB3 -0.38 0.03 -0.05 -0.04 3.93 3.49 3k5iB1 ARG 271 H -0.24 0.30 -0.30 -0.55 8.46 7.66 3k5iB1 ARG 271 HA -0.34 0.23 0.53 -0.75 4.34 4.01 3k5iB1 ARG 271 HB2 -0.18 -0.01 -0.05 -0.04 1.90 1.62 3k5iB1 ARG 271 HB3 -0.20 0.17 -0.24 -0.04 1.80 1.49 3k5iB1 ARG 271 HG2 -0.14 -0.15 -0.57 -0.04 1.67 0.77 3k5iB1 ARG 271 HG3 -0.07 -0.02 -0.42 -0.04 1.67 1.12 3k5iB1 ARG 271 HD2 -0.07 0.18 -0.25 -0.04 3.22 3.04 3k5iB1 ARG 271 HD3 -0.09 -0.11 -0.53 -0.04 3.22 2.45 3k5iB1 ILE 272 H -0.31 0.16 0.08 -0.55 8.25 7.63 3k5iB1 ILE 272 HA -0.21 -0.00 0.23 -0.75 4.18 3.44 3k5iB1 ILE 272 HB -0.30 -0.05 -0.12 -0.04 1.89 1.37 3k5iB1 ILE 272 HG12 -0.18 0.01 0.11 -0.04 1.49 1.39 3k5iB1 ILE 272 HG13 -0.00 -0.07 -0.14 -0.04 1.21 0.96 3k5iB1 ILE 272 HG23 -0.37 0.03 -0.02 -0.04 0.93 0.53 3k5iB1 ILE 272 HD13 0.04 0.01 -0.11 -0.04 0.88 0.77 3k5iB1 HIS 273 H -0.07 0.15 0.09 -0.55 8.41 8.03 3k5iB1 HIS 273 HA -0.08 0.17 0.78 -0.75 4.63 4.74 3k5iB1 HIS 273 HB2 -0.11 0.33 -0.20 -0.04 3.26 3.24 3k5iB1 HIS 273 HB3 -0.12 -0.06 0.01 -0.04 3.20 2.98 3k5iB1 HIS 273 HD2 -0.08 0.07 -0.04 -0.04 6.97 6.87 3k5iB1 HIS 273 HE1 -0.08 0.06 -0.12 -0.04 7.75 7.56 3k5iB1 ASN 274 H -0.64 0.23 0.06 -0.55 8.53 7.64 3k5iB1 ASN 274 HA -0.97 0.07 0.25 -0.75 4.76 3.36 3k5iB1 ASN 274 HB2 -0.35 0.04 0.10 -0.04 2.88 2.62 3k5iB1 ASN 274 HB3 -0.42 0.02 0.01 -0.04 2.79 2.35 3k5iB1 ASN 274 HD21 -0.22 0.06 -0.13 -0.04 7.03 6.71 3k5iB1 ASN 274 HD22 -0.67 -0.10 0.11 -0.04 7.74 7.04 3k5iB1 SER 275 H -0.09 0.10 -0.34 -0.55 8.46 7.59 3k5iB1 SER 275 HA -0.06 0.09 0.28 -0.75 4.49 4.04 3k5iB1 SER 275 HB2 0.05 0.05 -0.08 -0.04 3.95 3.93 3k5iB1 SER 275 HB3 0.11 0.00 -0.07 -0.04 3.93 3.93 3k5iB1 GLY 276 H -0.13 0.77 -0.34 -0.55 8.43 8.18 3k5iB1 GLY 276 HA2 -0.08 0.23 0.74 -0.51 4.01 4.38 3k5iB1 GLY 276 HA3 -0.23 -0.01 0.26 -0.51 4.01 3.52 3k5iB1 HIS 277 H -0.27 0.52 -0.28 -0.55 8.41 7.83 3k5iB1 HIS 277 HA -0.04 0.03 0.33 -0.75 4.63 4.19 3k5iB1 HIS 277 HB2 -0.36 0.07 -0.06 -0.04 3.26 2.86 3k5iB1 HIS 277 HB3 -0.58 0.01 -0.06 -0.04 3.20 2.53 3k5iB1 HIS 277 HD2 -0.42 0.03 -0.11 -0.04 6.97 6.42 3k5iB1 HIS 277 HE1 0.06 -0.05 -0.38 -0.04 7.75 7.33 3k5iB1 TYR 278 H 0.16 0.20 -0.47 -0.55 8.29 7.63 3k5iB1 TYR 278 HA 0.03 0.09 0.33 -0.75 4.56 4.26 3k5iB1 TYR 278 HB2 0.00 0.05 -0.05 -0.04 3.06 3.02 3k5iB1 TYR 278 HB3 -0.03 0.00 -0.05 -0.04 2.98 2.86 3k5iB1 TYR 278 HD2 -0.03 0.04 -0.21 -0.04 7.15 6.90 3k5iB1 TYR 278 HE2 -0.03 0.05 -0.13 -0.04 6.85 6.70 3k5iB1 THR 279 H -0.76 0.45 -0.62 -0.55 8.28 6.80 3k5iB1 THR 279 HA -0.42 0.09 0.21 -0.75 4.39 3.51 3k5iB1 THR 279 HB -0.45 0.17 0.09 -0.04 4.32 4.09 3k5iB1 THR 279 HG23 -1.28 0.05 0.03 -0.04 1.22 -0.01 3k5iB1 ILE 280 H -0.02 0.39 -0.60 -0.55 8.25 7.47 3k5iB1 ILE 280 HA 0.09 0.00 0.37 -0.75 4.18 3.90 3k5iB1 ILE 280 HB 0.11 0.03 0.10 -0.04 1.89 2.09 3k5iB1 ILE 280 HG12 0.19 -0.06 -0.01 -0.04 1.49 1.58 3k5iB1 ILE 280 HG13 0.19 -0.06 0.02 -0.04 1.21 1.31 3k5iB1 ILE 280 HG23 0.17 0.02 -0.13 -0.04 0.93 0.95 3k5iB1 ILE 280 HD13 -0.06 -0.00 -0.02 -0.04 0.88 0.76 3k5iB1 GLU 281 H 0.11 0.10 -0.02 -0.55 8.60 8.24 3k5iB1 GLU 281 HA 0.09 0.15 0.53 -0.75 4.29 4.31 3k5iB1 GLU 281 HB2 0.13 -0.02 0.01 -0.04 2.09 2.16 3k5iB1 GLU 281 HB3 0.10 0.02 -0.02 -0.04 1.99 2.04 3k5iB1 GLU 281 HG2 0.11 0.04 -0.01 -0.04 2.34 2.44 3k5iB1 GLU 281 HG3 0.11 0.04 -0.08 -0.04 2.34 2.36 3k5iB1 GLY 282 H 0.10 0.39 -0.06 -0.55 8.43 8.31 3k5iB1 GLY 282 HA2 0.15 0.05 0.39 -0.51 4.01 4.09 3k5iB1 GLY 282 HA3 0.26 -0.02 0.21 -0.51 4.01 3.95 3k5iB1 CYS 283 H 0.07 0.39 -0.31 -0.55 8.50 8.10 3k5iB1 CYS 283 HA 0.12 0.24 0.99 -0.75 4.58 5.17 3k5iB1 CYS 283 HB2 0.15 0.11 -0.18 -0.04 2.97 3.00 3k5iB1 CYS 283 HB3 0.21 0.15 -0.02 -0.04 2.97 3.27 3k5iB1 ALA 284 H 0.07 0.19 0.14 -0.55 8.40 8.26 3k5iB1 ALA 284 HA 0.06 0.08 0.37 -0.75 4.34 4.09 3k5iB1 ALA 284 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 3k5iB1 LEU 285 H 0.10 0.59 -0.04 -0.55 8.37 8.48 3k5iB1 LEU 285 HA 0.08 0.15 0.94 -0.75 4.35 4.76 3k5iB1 LEU 285 HB2 0.03 0.02 -0.09 -0.04 1.64 1.57 3k5iB1 LEU 285 HB3 0.10 -0.03 -0.15 -0.04 1.64 1.52 3k5iB1 LEU 285 HG 0.05 -0.03 -0.19 -0.04 1.64 1.43 3k5iB1 LEU 285 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 3k5iB1 LEU 285 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.69 3k5iB1 SER 286 H 0.11 0.12 0.04 -0.55 8.46 8.18 3k5iB1 SER 286 HA -0.00 0.30 0.44 -0.75 4.49 4.48 3k5iB1 SER 286 HB2 0.12 -0.11 -0.09 -0.04 3.95 3.82 3k5iB1 SER 286 HB3 0.13 0.28 -0.01 -0.04 3.93 4.29 3k5iB1 GLN 287 H -0.31 0.20 0.07 -0.55 8.47 7.89 3k5iB1 GLN 287 HA -0.08 0.15 0.29 -0.75 4.36 3.97 3k5iB1 GLN 287 HB2 -0.40 0.01 0.02 -0.04 2.15 1.74 3k5iB1 GLN 287 HB3 -0.63 0.11 0.09 -0.04 2.02 1.54 3k5iB1 GLN 287 HG2 -0.77 0.08 -0.08 -0.04 2.40 1.58 3k5iB1 GLN 287 HG3 -1.71 0.01 -0.32 -0.04 2.39 0.33 3k5iB1 GLN 287 HE21 -0.00 0.20 -0.27 -0.04 6.97 6.85 3k5iB1 GLN 287 HE22 0.01 0.03 -0.38 -0.04 7.69 7.31 3k5iB1 PHE 288 H -0.19 0.05 -0.32 -0.55 8.34 7.33 3k5iB1 PHE 288 HA 0.04 0.10 0.44 -0.75 4.62 4.45 3k5iB1 PHE 288 HB2 0.01 0.02 -0.07 -0.04 3.15 3.08 3k5iB1 PHE 288 HB3 0.01 0.14 -0.25 -0.04 3.06 2.92 3k5iB1 PHE 288 HD2 -0.05 0.04 -0.12 -0.04 7.28 7.12 3k5iB1 PHE 288 HE2 -0.12 0.02 -0.10 -0.04 7.38 7.14 3k5iB1 PHE 288 HZ -0.26 -0.01 -0.19 -0.04 7.32 6.82 3k5iB1 ASP 289 H 0.17 -0.00 -0.32 -0.55 8.40 7.70 3k5iB1 ASP 289 HA 0.13 0.11 0.30 -0.75 4.63 4.41 3k5iB1 ASP 289 HB2 0.11 0.33 0.01 -0.04 2.71 3.12 3k5iB1 ASP 289 HB3 0.08 0.07 -0.11 -0.04 2.70 2.70 3k5iB1 ALA 290 H 0.10 0.46 -0.40 -0.55 8.40 8.01 3k5iB1 ALA 290 HA 0.06 0.09 0.21 -0.75 4.34 3.95 3k5iB1 ALA 290 HB3 0.14 -0.00 -0.11 -0.04 1.41 1.40 3k5iB1 HIS 291 H 0.14 0.35 -0.40 -0.55 8.41 7.97 3k5iB1 HIS 291 HA 0.02 -0.06 0.33 -0.75 4.63 4.16 3k5iB1 HIS 291 HB2 -0.04 0.09 0.17 -0.04 3.26 3.44 3k5iB1 HIS 291 HB3 0.03 0.10 0.14 -0.04 3.20 3.42 3k5iB1 HIS 291 HD2 0.03 0.03 -0.14 -0.04 6.97 6.85 3k5iB1 HIS 291 HE1 -0.07 0.20 0.10 -0.04 7.75 7.93 3k5iB1 LEU 292 H 0.12 0.44 -0.20 -0.55 8.37 8.18 3k5iB1 LEU 292 HA -0.02 0.00 0.22 -0.75 4.35 3.80 3k5iB1 LEU 292 HB2 0.10 0.09 0.05 -0.04 1.64 1.84 3k5iB1 LEU 292 HB3 0.08 0.04 -0.16 -0.04 1.64 1.57 3k5iB1 LEU 292 HG 0.15 -0.04 -0.03 -0.04 1.64 1.68 3k5iB1 LEU 292 HD13 0.11 0.01 -0.19 -0.04 0.93 0.81 3k5iB1 LEU 292 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.82 3k5iB1 ARG 293 H 0.04 0.47 -0.30 -0.55 8.46 8.12 3k5iB1 ARG 293 HA 0.03 0.04 0.38 -0.75 4.34 4.03 3k5iB1 ARG 293 HB2 0.01 0.07 0.03 -0.04 1.90 1.97 3k5iB1 ARG 293 HB3 -0.01 0.11 -0.23 -0.04 1.80 1.63 3k5iB1 ARG 293 HG2 0.00 -0.06 -0.06 -0.04 1.67 1.51 3k5iB1 ARG 293 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.61 3k5iB1 ARG 293 HD2 0.02 -0.08 -0.15 -0.04 3.22 2.97 3k5iB1 ARG 293 HD3 -0.02 0.49 0.00 -0.04 3.22 3.65 3k5iB1 ALA 294 H -0.02 0.62 -0.16 -0.55 8.40 8.28 3k5iB1 ALA 294 HA -0.02 -0.05 0.41 -0.75 4.34 3.93 3k5iB1 ALA 294 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 3k5iB1 ILE 295 H -0.19 0.59 -0.10 -0.55 8.25 8.00 3k5iB1 ILE 295 HA -0.05 0.00 0.41 -0.75 4.18 3.78 3k5iB1 ILE 295 HB -0.07 -0.04 -0.01 -0.04 1.89 1.73 3k5iB1 ILE 295 HG12 -0.11 0.15 -0.02 -0.04 1.49 1.47 3k5iB1 ILE 295 HG13 -0.04 -0.01 -0.29 -0.04 1.21 0.83 3k5iB1 ILE 295 HG23 -0.41 0.09 -0.12 -0.04 0.93 0.45 3k5iB1 ILE 295 HD13 -0.13 -0.03 -0.14 -0.04 0.88 0.54 3k5iB1 LEU 296 H -0.02 0.41 -0.32 -0.55 8.37 7.89 3k5iB1 LEU 296 HA 0.02 0.08 0.63 -0.75 4.35 4.33 3k5iB1 LEU 296 HB2 0.05 0.18 0.06 -0.04 1.64 1.88 3k5iB1 LEU 296 HB3 0.08 -0.02 0.09 -0.04 1.64 1.74 3k5iB1 LEU 296 HG 0.02 -0.06 -0.09 -0.04 1.64 1.46 3k5iB1 LEU 296 HD13 0.10 0.01 -0.07 -0.04 0.93 0.92 3k5iB1 LEU 296 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 3k5iB1 ASP 297 H -0.00 0.28 -0.38 -0.55 8.40 7.75 3k5iB1 ASP 297 HA -0.00 -0.08 0.34 -0.75 4.63 4.14 3k5iB1 ASP 297 HB2 0.02 0.21 -0.27 -0.04 2.71 2.63 3k5iB1 ASP 297 HB3 0.01 -0.12 0.16 -0.04 2.70 2.71 3k5iB1 LEU 298 H -0.00 0.61 -0.00 -0.55 8.37 8.43 3k5iB1 LEU 298 HA -0.03 0.19 0.88 -0.75 4.35 4.63 3k5iB1 LEU 298 HB2 -0.01 -0.08 -0.00 -0.04 1.64 1.50 3k5iB1 LEU 298 HB3 -0.09 -0.02 0.05 -0.04 1.64 1.54 3k5iB1 LEU 298 HG 0.06 0.02 -0.23 -0.04 1.64 1.45 3k5iB1 LEU 298 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.90 3k5iB1 LEU 298 HD23 0.09 0.05 -0.13 -0.04 0.89 0.86 3k5iB1 PRO 299 HA -0.05 -0.01 0.32 -0.51 4.44 4.19 3k5iB1 PRO 299 HB2 -0.09 0.02 -0.16 -0.04 2.28 2.01 3k5iB1 PRO 299 HB3 -0.07 -0.05 0.00 -0.04 2.02 1.87 3k5iB1 PRO 299 HG2 -0.14 0.03 0.04 -0.04 2.03 1.92 3k5iB1 PRO 299 HG3 -0.09 0.02 0.05 -0.04 2.03 1.98 3k5iB1 PRO 299 HD2 -0.16 0.11 0.18 -0.04 3.68 3.76 3k5iB1 PRO 299 HD3 -0.09 0.19 0.16 -0.04 3.65 3.86 3k5iB1 ILE 300 H -0.04 0.08 -0.04 -0.55 8.25 7.69 3k5iB1 ILE 300 HA -0.04 0.21 0.61 -0.75 4.18 4.21 3k5iB1 ILE 300 HB -0.04 -0.07 0.02 -0.04 1.89 1.75 3k5iB1 ILE 300 HG12 -0.02 0.09 -0.15 -0.04 1.49 1.38 3k5iB1 ILE 300 HG13 -0.03 0.23 -0.68 -0.04 1.21 0.69 3k5iB1 ILE 300 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.61 3k5iB1 ILE 300 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.63 3k5iB1 PRO 301 HA -0.04 0.02 0.47 -0.51 4.44 4.38 3k5iB1 PRO 301 HB2 -0.03 -0.07 0.03 -0.04 2.28 2.16 3k5iB1 PRO 301 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 3k5iB1 PRO 301 HG2 -0.04 0.08 -0.01 -0.04 2.03 2.03 3k5iB1 PRO 301 HG3 -0.05 0.05 -0.02 -0.04 2.03 1.98 3k5iB1 PRO 301 HD2 -0.04 0.16 -0.00 -0.04 3.68 3.76 3k5iB1 PRO 301 HD3 -0.05 0.14 -0.28 -0.04 3.65 3.41 3k5iB1 ALA 302 H -0.05 0.14 0.20 -0.55 8.40 8.15 3k5iB1 ALA 302 HA -0.09 0.13 0.36 -0.75 4.34 3.99 3k5iB1 ALA 302 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3k5iB1 GLN 303 H -0.03 0.08 -0.17 -0.55 8.47 7.81 3k5iB1 GLN 303 HA -0.02 0.09 0.35 -0.75 4.36 4.03 3k5iB1 GLN 303 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.10 3k5iB1 GLN 303 HB3 -0.01 0.07 -0.07 -0.04 2.02 1.97 3k5iB1 GLN 303 HG2 -0.00 0.04 0.04 -0.04 2.40 2.44 3k5iB1 GLN 303 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 3k5iB1 GLN 303 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 3k5iB1 GLN 303 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 3k5iB1 SER 304 H -0.04 0.34 -0.49 -0.55 8.46 7.73 3k5iB1 SER 304 HA 0.01 0.04 0.45 -0.75 4.49 4.23 3k5iB1 SER 304 HB2 -0.03 0.11 -0.07 -0.04 3.95 3.93 3k5iB1 SER 304 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 3k5iB1 LEU 305 H -0.10 0.48 -0.47 -0.55 8.37 7.73 3k5iB1 LEU 305 HA -0.37 0.09 0.58 -0.75 4.35 3.90 3k5iB1 LEU 305 HB2 -0.21 0.28 0.10 -0.04 1.64 1.76 3k5iB1 LEU 305 HB3 -0.57 -0.04 0.05 -0.04 1.64 1.03 3k5iB1 LEU 305 HG -0.21 0.05 -0.15 -0.04 1.64 1.29 3k5iB1 LEU 305 HD13 -0.50 -0.02 -0.18 -0.04 0.93 0.18 3k5iB1 LEU 305 HD23 -0.42 -0.04 -0.39 -0.04 0.89 0.01 3k5iB1 GLU 306 H -0.00 0.40 -0.21 -0.55 8.60 8.24 3k5iB1 GLU 306 HA 0.06 0.07 0.66 -0.75 4.29 4.33 3k5iB1 GLU 306 HB2 0.03 0.12 0.10 -0.04 2.09 2.30 3k5iB1 GLU 306 HB3 0.04 -0.03 0.04 -0.04 1.99 1.99 3k5iB1 GLU 306 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.22 3k5iB1 GLU 306 HG3 -0.02 0.04 0.13 -0.04 2.34 2.45 3k5iB1 ILE 307 H 0.10 0.04 0.11 -0.55 8.25 7.95 3k5iB1 ILE 307 HA 0.17 0.23 0.59 -0.75 4.18 4.41 3k5iB1 ILE 307 HB 0.08 -0.08 0.08 -0.04 1.89 1.94 3k5iB1 ILE 307 HG12 0.35 0.02 -0.17 -0.04 1.49 1.66 3k5iB1 ILE 307 HG13 0.24 -0.01 -0.10 -0.04 1.21 1.29 3k5iB1 ILE 307 HG23 0.09 -0.02 -0.26 -0.04 0.93 0.71 3k5iB1 ILE 307 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.67 3k5iB1 ARG 308 H 0.11 0.87 0.43 -0.55 8.46 9.32 3k5iB1 ARG 308 HA 0.06 -0.04 0.47 -0.75 4.34 4.07 3k5iB1 ARG 308 HB2 0.07 0.03 0.03 -0.04 1.90 1.98 3k5iB1 ARG 308 HB3 0.05 -0.11 0.04 -0.04 1.80 1.75 3k5iB1 ARG 308 HG2 0.07 -0.07 0.10 -0.04 1.67 1.73 3k5iB1 ARG 308 HG3 0.09 0.55 -0.11 -0.04 1.67 2.15 3k5iB1 ARG 308 HD2 0.06 -0.13 -0.15 -0.04 3.22 2.95 3k5iB1 ARG 308 HD3 0.07 0.13 -0.54 -0.04 3.22 2.85 3k5iB1 GLN 309 H 0.09 0.28 0.03 -0.55 8.47 8.32 3k5iB1 GLN 309 HA 0.05 0.17 0.67 -0.75 4.36 4.49 3k5iB1 GLN 309 HB2 0.06 -0.09 -0.11 -0.04 2.15 1.97 3k5iB1 GLN 309 HB3 0.05 0.29 -0.00 -0.04 2.02 2.31 3k5iB1 GLN 309 HG2 0.04 -0.06 0.05 -0.04 2.40 2.40 3k5iB1 GLN 309 HG3 0.05 0.19 -0.05 -0.04 2.39 2.53 3k5iB1 GLN 309 HE21 0.04 -0.04 -0.08 -0.04 6.97 6.84 3k5iB1 GLN 309 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.64 3k5iB1 PRO 310 HA 0.02 0.40 0.60 -0.51 4.44 4.95 3k5iB1 PRO 310 HB2 0.03 -0.06 -0.29 -0.04 2.28 1.93 3k5iB1 PRO 310 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.97 3k5iB1 PRO 310 HG2 0.03 -0.18 -0.03 -0.04 2.03 1.81 3k5iB1 PRO 310 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 3k5iB1 PRO 310 HD2 0.04 0.23 0.13 -0.04 3.68 4.03 3k5iB1 PRO 310 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 3k5iB1 SER 311 H -0.00 0.54 0.46 -0.55 8.46 8.91 3k5iB1 SER 311 HA 0.05 0.33 0.99 -0.75 4.49 5.10 3k5iB1 SER 311 HB2 0.08 -0.15 -0.19 -0.04 3.95 3.65 3k5iB1 SER 311 HB3 0.10 0.03 -0.04 -0.04 3.93 3.97 3k5iB1 ILE 312 H 0.02 0.57 0.34 -0.55 8.25 8.63 3k5iB1 ILE 312 HA -0.20 0.23 1.07 -0.75 4.18 4.53 3k5iB1 ILE 312 HB -0.04 0.03 0.11 -0.04 1.89 1.95 3k5iB1 ILE 312 HG12 -0.08 -0.01 -0.10 -0.04 1.49 1.25 3k5iB1 ILE 312 HG13 0.00 -0.07 -0.55 -0.04 1.21 0.55 3k5iB1 ILE 312 HG23 -0.30 -0.01 -0.23 -0.04 0.93 0.34 3k5iB1 ILE 312 HD13 0.08 0.02 -0.29 -0.04 0.88 0.65 3k5iB1 MET 313 H -0.14 0.52 0.38 -0.55 8.47 8.69 3k5iB1 MET 313 HA 0.06 0.34 1.10 -0.75 4.52 5.27 3k5iB1 MET 313 HB2 0.06 -0.08 -0.03 -0.04 2.15 2.06 3k5iB1 MET 313 HB3 -0.04 -0.07 0.10 -0.04 2.03 1.98 3k5iB1 MET 313 HG2 0.11 0.08 -0.24 -0.04 2.63 2.54 3k5iB1 MET 313 HG3 0.01 -0.03 -0.24 -0.04 2.56 2.26 3k5iB1 MET 313 HE3 -0.06 -0.03 -0.32 -0.04 2.10 1.66 3k5iB1 LEU 314 H 0.06 0.88 0.38 -0.55 8.37 9.14 3k5iB1 LEU 314 HA -0.02 0.25 1.13 -0.75 4.35 4.95 3k5iB1 LEU 314 HB2 -0.02 -0.02 -0.00 -0.04 1.64 1.56 3k5iB1 LEU 314 HB3 0.02 -0.03 0.12 -0.04 1.64 1.70 3k5iB1 LEU 314 HG 0.02 0.06 -0.38 -0.04 1.64 1.30 3k5iB1 LEU 314 HD13 0.01 0.04 0.08 -0.04 0.93 1.02 3k5iB1 LEU 314 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.73 3k5iB1 ASN 315 H 0.01 0.75 0.26 -0.55 8.53 9.00 3k5iB1 ASN 315 HA 0.11 0.01 0.59 -0.75 4.76 4.72 3k5iB1 ASN 315 HB2 0.02 0.14 0.15 -0.04 2.88 3.14 3k5iB1 ASN 315 HB3 0.04 -0.02 -0.14 -0.04 2.79 2.63 3k5iB1 ASN 315 HD21 -0.04 -0.18 -0.11 -0.04 7.03 6.66 3k5iB1 ASN 315 HD22 -0.00 0.47 -0.08 -0.04 7.74 8.09 3k5iB1 ILE 316 H 0.03 0.69 0.26 -0.55 8.25 8.68 3k5iB1 ILE 316 HA 0.02 0.17 0.74 -0.75 4.18 4.36 3k5iB1 ILE 316 HB -0.07 -0.14 -0.03 -0.04 1.89 1.61 3k5iB1 ILE 316 HG12 -0.00 0.07 -0.14 -0.04 1.49 1.38 3k5iB1 ILE 316 HG13 -0.01 0.05 -0.31 -0.04 1.21 0.90 3k5iB1 ILE 316 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.79 3k5iB1 ILE 316 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.59 3k5iB1 ILE 317 H 0.02 0.28 0.06 -0.55 8.25 8.06 3k5iB1 ILE 317 HA 0.02 0.12 0.94 -0.75 4.18 4.50 3k5iB1 ILE 317 HB 0.02 0.02 0.04 -0.04 1.89 1.93 3k5iB1 ILE 317 HG12 0.02 0.08 -0.09 -0.04 1.49 1.46 3k5iB1 ILE 317 HG13 0.03 -0.18 -0.47 -0.04 1.21 0.55 3k5iB1 ILE 317 HG23 0.01 0.09 -0.15 -0.04 0.93 0.84 3k5iB1 ILE 317 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 3k5iB1 GLY 318 H -0.01 1.13 0.24 -0.55 8.43 9.23 3k5iB1 GLY 318 HA2 -0.06 -0.18 0.33 -0.51 4.01 3.60 3k5iB1 GLY 318 HA3 -0.05 0.29 0.47 -0.51 4.01 4.21 3k5iB1 GLY 319 H -0.01 -0.01 0.05 -0.55 8.43 7.92 3k5iB1 GLY 319 HA2 0.01 0.26 0.82 -0.51 4.01 4.58 3k5iB1 GLY 319 HA3 0.01 -0.05 0.43 -0.51 4.01 3.89 3k5iB1 ALA 320 H 0.01 0.13 0.19 -0.55 8.40 8.18 3k5iB1 ALA 320 HA 0.00 0.16 0.55 -0.75 4.34 4.30 3k5iB1 ALA 320 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3k5iB1 ALA 321 H 0.01 -0.02 0.08 -0.55 8.40 7.92 3k5iB1 ALA 321 HA 0.01 0.30 0.84 -0.75 4.34 4.74 3k5iB1 ALA 321 HB3 0.02 -0.01 0.12 -0.04 1.41 1.51 3k5iB1 PRO 322 HA -0.02 0.20 0.70 -0.51 4.44 4.81 3k5iB1 PRO 322 HB2 0.02 -0.02 0.11 -0.04 2.28 2.35 3k5iB1 PRO 322 HB3 0.00 -0.02 0.18 -0.04 2.02 2.14 3k5iB1 PRO 322 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 3k5iB1 PRO 322 HG3 -0.01 0.30 0.02 -0.04 2.03 2.30 3k5iB1 PRO 322 HD2 0.01 0.13 0.26 -0.04 3.68 4.05 3k5iB1 PRO 322 HD3 -0.00 0.38 -0.55 -0.04 3.65 3.45 3k5iB1 ASP 323 H 0.07 -0.10 -0.58 -0.55 8.40 7.24 3k5iB1 ASP 323 HA 0.20 0.25 0.88 -0.75 4.63 5.22 3k5iB1 ASP 323 HB2 0.03 0.01 -0.10 -0.04 2.71 2.61 3k5iB1 ASP 323 HB3 0.04 0.11 -0.02 -0.04 2.70 2.79 3k5iB1 THR 324 H 0.09 0.04 0.00 -0.55 8.28 7.86 3k5iB1 THR 324 HA 0.04 0.07 0.32 -0.75 4.39 4.07 3k5iB1 THR 324 HB 0.05 0.14 -0.03 -0.04 4.32 4.44 3k5iB1 THR 324 HG23 0.03 -0.01 0.13 -0.04 1.22 1.33 3k5iB1 HIS 325 H 0.56 0.12 -0.55 -0.55 8.41 8.00 3k5iB1 HIS 325 HA -0.02 0.09 0.38 -0.75 4.63 4.32 3k5iB1 HIS 325 HB2 -0.05 -0.01 -0.04 -0.04 3.26 3.13 3k5iB1 HIS 325 HB3 -0.02 0.03 -0.09 -0.04 3.20 3.07 3k5iB1 HIS 325 HD2 -0.04 -0.03 -0.03 -0.04 6.97 6.82 3k5iB1 HIS 325 HE1 -0.01 0.20 0.10 -0.04 7.75 7.99 3k5iB1 LEU 326 H -0.23 0.97 -0.01 -0.55 8.37 8.54 3k5iB1 LEU 326 HA -0.22 0.00 0.35 -0.75 4.35 3.73 3k5iB1 LEU 326 HB2 -0.12 0.08 0.08 -0.04 1.64 1.64 3k5iB1 LEU 326 HB3 -0.13 -0.02 0.06 -0.04 1.64 1.51 3k5iB1 LEU 326 HG -0.29 0.05 0.14 -0.04 1.64 1.50 3k5iB1 LEU 326 HD13 -0.12 0.00 0.02 -0.04 0.93 0.79 3k5iB1 LEU 326 HD23 -0.82 -0.04 -0.04 -0.04 0.89 -0.04 3k5iB1 GLN 327 H -0.03 0.31 -0.43 -0.55 8.47 7.78 3k5iB1 GLN 327 HA -0.03 0.07 0.42 -0.75 4.36 4.06 3k5iB1 GLN 327 HB2 0.00 0.12 0.02 -0.04 2.15 2.26 3k5iB1 GLN 327 HB3 -0.01 0.02 -0.00 -0.04 2.02 1.99 3k5iB1 GLN 327 HG2 0.01 -0.11 0.05 -0.04 2.40 2.31 3k5iB1 GLN 327 HG3 0.01 0.02 0.01 -0.04 2.39 2.38 3k5iB1 GLN 327 HE21 -0.02 0.06 -0.20 -0.04 6.97 6.76 3k5iB1 GLN 327 HE22 -0.03 -0.05 -0.28 -0.04 7.69 7.28 3k5iB1 ALA 328 H -0.01 0.42 -0.09 -0.55 8.40 8.17 3k5iB1 ALA 328 HA -0.01 0.07 0.38 -0.75 4.34 4.03 3k5iB1 ALA 328 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 3k5iB1 ALA 329 H -0.05 0.62 -0.04 -0.55 8.40 8.38 3k5iB1 ALA 329 HA -0.05 0.04 0.26 -0.75 4.34 3.84 3k5iB1 ALA 329 HB3 -0.09 -0.00 -0.03 -0.04 1.41 1.25 3k5iB1 GLU 330 H -0.05 0.47 -0.33 -0.55 8.60 8.14 3k5iB1 GLU 330 HA -0.04 0.02 0.51 -0.75 4.29 4.02 3k5iB1 GLU 330 HB2 -0.04 -0.06 0.11 -0.04 2.09 2.05 3k5iB1 GLU 330 HB3 -0.05 0.31 0.21 -0.04 1.99 2.43 3k5iB1 GLU 330 HG2 -0.03 0.01 0.03 -0.04 2.34 2.32 3k5iB1 GLU 330 HG3 -0.02 -0.01 -0.16 -0.04 2.34 2.10 3k5iB1 CYS 331 H -0.02 0.83 -0.19 -0.55 8.50 8.56 3k5iB1 CYS 331 HA -0.02 -0.01 0.42 -0.75 4.58 4.23 3k5iB1 CYS 331 HB2 -0.01 -0.04 0.10 -0.04 2.97 2.98 3k5iB1 CYS 331 HB3 -0.01 0.16 0.20 -0.04 2.97 3.28 3k5iB1 ALA 332 H -0.02 0.47 -0.20 -0.55 8.40 8.10 3k5iB1 ALA 332 HA -0.02 0.00 0.40 -0.75 4.34 3.98 3k5iB1 ALA 332 HB3 -0.02 -0.00 0.00 -0.04 1.41 1.34 3k5iB1 LEU 333 H -0.03 0.41 -0.33 -0.55 8.37 7.87 3k5iB1 LEU 333 HA -0.04 -0.00 0.38 -0.75 4.35 3.94 3k5iB1 LEU 333 HB2 -0.03 0.23 0.13 -0.04 1.64 1.93 3k5iB1 LEU 333 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.48 3k5iB1 LEU 333 HG -0.04 0.15 0.07 -0.04 1.64 1.78 3k5iB1 LEU 333 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.89 3k5iB1 LEU 333 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 3k5iB1 SER 334 H -0.03 0.31 -0.42 -0.55 8.46 7.77 3k5iB1 SER 334 HA -0.03 0.11 0.72 -0.75 4.49 4.53 3k5iB1 SER 334 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 3k5iB1 SER 334 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 3k5iB1 ILE 335 H -0.03 0.45 -0.24 -0.55 8.25 7.87 3k5iB1 ILE 335 HA -0.04 0.09 0.60 -0.75 4.18 4.07 3k5iB1 ILE 335 HB -0.02 0.01 0.11 -0.04 1.89 1.95 3k5iB1 ILE 335 HG12 -0.01 0.10 -0.06 -0.04 1.49 1.48 3k5iB1 ILE 335 HG13 -0.00 -0.12 -0.04 -0.04 1.21 1.01 3k5iB1 ILE 335 HG23 -0.01 0.05 -0.28 -0.04 0.93 0.65 3k5iB1 ILE 335 HD13 0.01 0.03 -0.01 -0.04 0.88 0.87 3k5iB1 PRO 336 HA -0.15 0.00 0.41 -0.51 4.44 4.20 3k5iB1 PRO 336 HB2 -0.72 0.01 0.03 -0.04 2.28 1.55 3k5iB1 PRO 336 HB3 -0.21 0.00 0.13 -0.04 2.02 1.90 3k5iB1 PRO 336 HG2 -0.58 -0.02 0.14 -0.04 2.03 1.53 3k5iB1 PRO 336 HG3 -0.16 0.01 0.12 -0.04 2.03 1.96 3k5iB1 PRO 336 HD2 -0.09 0.12 0.28 -0.04 3.68 3.95 3k5iB1 PRO 336 HD3 -0.08 0.25 0.31 -0.04 3.65 4.08 3k5iB1 ASN 337 H -0.10 0.10 0.19 -0.55 8.53 8.17 3k5iB1 ASN 337 HA -0.02 -0.02 0.34 -0.75 4.76 4.31 3k5iB1 ASN 337 HB2 0.09 0.28 0.21 -0.04 2.88 3.41 3k5iB1 ASN 337 HB3 0.06 -0.14 0.24 -0.04 2.79 2.90 3k5iB1 ASN 337 HD21 0.14 -0.09 -0.02 -0.04 7.03 7.01 3k5iB1 ASN 337 HD22 0.25 0.26 0.04 -0.04 7.74 8.25 3k5iB1 ALA 338 H -0.04 0.37 -0.20 -0.55 8.40 7.98 3k5iB1 ALA 338 HA 0.02 0.17 1.01 -0.75 4.34 4.79 3k5iB1 ALA 338 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 3k5iB1 SER 339 H 0.05 0.77 0.32 -0.55 8.46 9.04 3k5iB1 SER 339 HA -0.02 0.02 0.69 -0.75 4.49 4.42 3k5iB1 SER 339 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 3k5iB1 SER 339 HB3 0.09 0.22 0.26 -0.04 3.93 4.45 3k5iB1 ILE 340 H -0.08 0.23 0.20 -0.55 8.25 8.05 3k5iB1 ILE 340 HA -0.05 0.08 0.74 -0.75 4.18 4.19 3k5iB1 ILE 340 HB -0.11 0.01 0.15 -0.04 1.89 1.90 3k5iB1 ILE 340 HG12 -0.05 -0.06 -0.10 -0.04 1.49 1.24 3k5iB1 ILE 340 HG13 -0.05 0.09 -0.17 -0.04 1.21 1.04 3k5iB1 ILE 340 HG23 -0.11 -0.04 -0.22 -0.04 0.93 0.52 3k5iB1 ILE 340 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.64 3k5iB1 HIS 341 H -0.13 0.59 0.34 -0.55 8.41 8.67 3k5iB1 HIS 341 HA -0.16 0.24 1.07 -0.75 4.63 5.02 3k5iB1 HIS 341 HB2 -0.94 -0.00 0.28 -0.04 3.26 2.56 3k5iB1 HIS 341 HB3 -0.16 -0.05 -0.05 -0.04 3.20 2.90 3k5iB1 HIS 341 HD2 -0.29 0.25 -0.26 -0.04 6.97 6.62 3k5iB1 HIS 341 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.61 3k5iB1 LEU 342 H -0.10 0.26 0.09 -0.55 8.37 8.07 3k5iB1 LEU 342 HA -0.24 0.21 1.14 -0.75 4.35 4.70 3k5iB1 LEU 342 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 3k5iB1 LEU 342 HB3 -0.04 -0.08 0.09 -0.04 1.64 1.57 3k5iB1 LEU 342 HG -0.12 -0.04 -0.22 -0.04 1.64 1.22 3k5iB1 LEU 342 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 3k5iB1 LEU 342 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.72 3k5iB1 TYR 343 H -0.14 0.57 0.32 -0.55 8.29 8.49 3k5iB1 TYR 343 HA -0.01 0.25 0.71 -0.75 4.56 4.75 3k5iB1 TYR 343 HB2 0.02 0.07 0.07 -0.04 3.06 3.18 3k5iB1 TYR 343 HB3 -0.00 -0.08 0.09 -0.04 2.98 2.95 3k5iB1 TYR 343 HD2 0.02 0.15 -0.36 -0.04 7.15 6.91 3k5iB1 TYR 343 HE2 0.09 0.02 -0.18 -0.04 6.85 6.74 3k5iB1 SER 344 H 0.08 0.10 -0.26 -0.55 8.46 7.83 3k5iB1 SER 344 HA 0.05 -0.01 0.30 -0.75 4.49 4.07 3k5iB1 SER 344 HB2 0.03 0.04 -0.06 -0.04 3.95 3.92 3k5iB1 SER 344 HB3 0.03 0.15 0.13 -0.04 3.93 4.20 3k5iB1 LYS 345 H 0.10 0.06 -0.24 -0.55 8.42 7.79 3k5iB1 LYS 345 HA 0.04 0.16 0.52 -0.75 4.32 4.29 3k5iB1 LYS 345 HB2 0.07 -0.01 -0.04 -0.04 1.87 1.86 3k5iB1 LYS 345 HB3 0.03 0.02 0.00 -0.04 1.79 1.80 3k5iB1 LYS 345 HG2 0.06 0.06 -0.04 -0.04 1.46 1.51 3k5iB1 LYS 345 HG3 0.20 -0.04 -0.03 -0.04 1.46 1.55 3k5iB1 LYS 345 HD2 0.06 0.05 -0.00 -0.04 1.69 1.75 3k5iB1 LYS 345 HD3 0.03 -0.06 0.05 -0.04 1.68 1.66 3k5iB1 LYS 345 HE2 0.01 -0.27 0.10 -0.04 2.99 2.78 3k5iB1 LYS 345 HE3 0.26 0.20 0.11 -0.04 2.99 3.53 3k5iB1 GLY 346 H 0.08 -0.09 -0.34 -0.55 8.43 7.54 3k5iB1 GLY 346 HA2 0.09 0.01 0.28 -0.51 4.01 3.87 3k5iB1 GLY 346 HA3 0.04 0.10 0.44 -0.51 4.01 4.08 3k5iB1 ALA 347 H 0.01 0.28 0.24 -0.55 8.40 8.39 3k5iB1 ALA 347 HA -0.01 0.02 0.49 -0.75 4.34 4.09 3k5iB1 ALA 347 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3k5iB1 ALA 348 H -0.13 0.28 0.26 -0.55 8.40 8.27 3k5iB1 ALA 348 HA -0.20 0.00 0.42 -0.75 4.34 3.81 3k5iB1 ALA 348 HB3 -0.36 -0.06 0.03 -0.04 1.41 0.97 3k5iB1 LYS 349 H -0.07 0.11 0.25 -0.55 8.42 8.15 3k5iB1 LYS 349 HA -0.02 0.22 0.79 -0.75 4.32 4.56 3k5iB1 LYS 349 HB2 -0.02 -0.09 0.07 -0.04 1.87 1.79 3k5iB1 LYS 349 HB3 -0.01 0.07 0.09 -0.04 1.79 1.90 3k5iB1 LYS 349 HG2 -0.02 0.07 -0.25 -0.04 1.46 1.22 3k5iB1 LYS 349 HG3 -0.02 0.06 -0.07 -0.04 1.46 1.39 3k5iB1 LYS 349 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 3k5iB1 LYS 349 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 3k5iB1 LYS 349 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 3k5iB1 LYS 349 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 3k5iB1 PRO 350 HA -0.01 0.18 0.47 -0.51 4.44 4.57 3k5iB1 PRO 350 HB2 0.00 -0.05 0.15 -0.04 2.28 2.35 3k5iB1 PRO 350 HB3 0.00 0.01 -0.03 -0.04 2.02 1.97 3k5iB1 PRO 350 HG2 0.00 -0.04 0.07 -0.04 2.03 2.02 3k5iB1 PRO 350 HG3 -0.00 0.40 0.04 -0.04 2.03 2.43 3k5iB1 PRO 350 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 3k5iB1 PRO 350 HD3 -0.01 0.18 0.08 -0.04 3.65 3.86 3k5iB1 GLY 351 H -0.00 0.63 0.17 -0.55 8.43 8.68 3k5iB1 GLY 351 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 3k5iB1 GLY 351 HA3 0.01 0.09 0.54 -0.51 4.01 4.14 3k5iB1 ARG 352 H -0.01 0.29 -0.44 -0.55 8.46 7.75 3k5iB1 ARG 352 HA 0.01 0.04 0.42 -0.75 4.34 4.06 3k5iB1 ARG 352 HB2 -0.02 0.04 0.01 -0.04 1.90 1.90 3k5iB1 ARG 352 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 3k5iB1 ARG 352 HG2 0.01 0.04 -0.32 -0.04 1.67 1.36 3k5iB1 ARG 352 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 3k5iB1 ARG 352 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 3k5iB1 ARG 352 HD3 -0.02 0.07 -0.03 -0.04 3.22 3.19 3k5iB1 LYS 353 H 0.04 0.11 0.21 -0.55 8.42 8.22 3k5iB1 LYS 353 HA 0.07 0.15 0.54 -0.75 4.32 4.32 3k5iB1 LYS 353 HB2 0.08 -0.05 0.25 -0.04 1.87 2.11 3k5iB1 LYS 353 HB3 0.22 -0.05 0.12 -0.04 1.79 2.03 3k5iB1 LYS 353 HG2 0.09 0.05 0.04 -0.04 1.46 1.59 3k5iB1 LYS 353 HG3 0.04 0.12 0.07 -0.04 1.46 1.66 3k5iB1 LYS 353 HD2 0.03 -0.06 0.06 -0.04 1.69 1.68 3k5iB1 LYS 353 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 3k5iB1 LYS 353 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 3k5iB1 LYS 353 HE3 0.00 0.11 0.05 -0.04 2.99 3.11 3k5iB1 MET 354 H 0.02 0.82 0.57 -0.55 8.47 9.33 3k5iB1 MET 354 HA 0.06 0.10 0.90 -0.75 4.52 4.83 3k5iB1 MET 354 HB2 0.01 0.08 -0.02 -0.04 2.15 2.18 3k5iB1 MET 354 HB3 0.06 -0.11 0.03 -0.04 2.03 1.98 3k5iB1 MET 354 HG2 -0.08 0.23 -0.01 -0.04 2.63 2.72 3k5iB1 MET 354 HG3 -0.38 -0.10 -0.08 -0.04 2.56 1.95 3k5iB1 MET 354 HE3 -0.30 -0.03 -0.49 -0.04 2.10 1.23 3k5iB1 GLY 355 H -0.18 0.46 0.33 -0.55 8.43 8.49 3k5iB1 GLY 355 HA2 -2.11 0.01 0.44 -0.51 4.01 1.84 3k5iB1 GLY 355 HA3 -0.50 0.08 0.66 -0.51 4.01 3.75 3k5iB1 HIS 356 H -0.34 0.71 0.43 -0.55 8.41 8.66 3k5iB1 HIS 356 HA -0.03 0.21 0.60 -0.75 4.63 4.66 3k5iB1 HIS 356 HB2 0.06 0.04 -0.06 -0.04 3.26 3.27 3k5iB1 HIS 356 HB3 0.12 0.00 -0.15 -0.04 3.20 3.13 3k5iB1 HIS 356 HD2 0.00 0.03 -0.50 -0.04 6.97 6.46 3k5iB1 HIS 356 HE1 -0.54 -0.01 -0.10 -0.04 7.75 7.06 3k5iB1 ILE 357 H 0.12 0.64 0.30 -0.55 8.25 8.75 3k5iB1 ILE 357 HA 0.03 0.33 1.07 -0.75 4.18 4.85 3k5iB1 ILE 357 HB 0.03 -0.00 0.08 -0.04 1.89 1.96 3k5iB1 ILE 357 HG12 -0.02 0.06 -0.16 -0.04 1.49 1.33 3k5iB1 ILE 357 HG13 -0.04 -0.00 -0.14 -0.04 1.21 0.99 3k5iB1 ILE 357 HG23 0.03 0.01 -0.32 -0.04 0.93 0.61 3k5iB1 ILE 357 HD13 -0.02 -0.03 -0.26 -0.04 0.88 0.53 3k5iB1 THR 358 H 0.13 0.71 0.28 -0.55 8.28 8.85 3k5iB1 THR 358 HA 0.10 0.35 1.20 -0.75 4.39 5.29 3k5iB1 THR 358 HB 0.17 0.00 0.13 -0.04 4.32 4.58 3k5iB1 THR 358 HG23 0.13 -0.02 -0.19 -0.04 1.22 1.11 3k5iB1 VAL 359 H 0.06 0.56 0.34 -0.55 8.24 8.65 3k5iB1 VAL 359 HA 0.07 0.45 0.98 -0.75 4.13 4.87 3k5iB1 VAL 359 HB 0.05 -0.09 0.13 -0.04 2.12 2.17 3k5iB1 VAL 359 HG13 0.15 0.04 -0.15 -0.04 0.97 0.96 3k5iB1 VAL 359 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 3k5iB1 THR 360 H 0.09 0.41 0.34 -0.55 8.28 8.56 3k5iB1 THR 360 HA 0.07 0.29 1.10 -0.75 4.39 5.10 3k5iB1 THR 360 HB 0.07 0.03 0.06 -0.04 4.32 4.44 3k5iB1 THR 360 HG23 0.09 0.01 -0.23 -0.04 1.22 1.04 3k5iB1 ALA 361 H 0.06 0.63 0.23 -0.55 8.40 8.77 3k5iB1 ALA 361 HA 0.09 0.07 0.34 -0.75 4.34 4.08 3k5iB1 ALA 361 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.36 3k5iB1 PRO 362 HA 0.04 0.18 0.49 -0.51 4.44 4.63 3k5iB1 PRO 362 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.23 3k5iB1 PRO 362 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 3k5iB1 PRO 362 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 3k5iB1 PRO 362 HG3 0.04 0.09 0.07 -0.04 2.03 2.19 3k5iB1 PRO 362 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 3k5iB1 PRO 362 HD3 0.06 0.17 0.19 -0.04 3.65 4.03 3k5iB1 THR 363 H 0.01 0.10 -0.16 -0.55 8.28 7.69 3k5iB1 THR 363 HA 0.03 0.33 1.00 -0.75 4.39 4.99 3k5iB1 THR 363 HB 0.05 -0.05 0.10 -0.04 4.32 4.38 3k5iB1 THR 363 HG23 0.03 0.04 -0.10 -0.04 1.22 1.15 3k5iB1 MET 364 H 0.04 0.23 0.13 -0.55 8.47 8.32 3k5iB1 MET 364 HA 0.04 0.15 0.31 -0.75 4.52 4.26 3k5iB1 MET 364 HB2 0.04 0.12 0.08 -0.04 2.15 2.35 3k5iB1 MET 364 HB3 0.05 -0.05 0.11 -0.04 2.03 2.10 3k5iB1 MET 364 HG2 0.06 0.04 -0.05 -0.04 2.63 2.64 3k5iB1 MET 364 HG3 0.07 -0.04 -0.16 -0.04 2.56 2.39 3k5iB1 MET 364 HE3 0.09 0.05 -0.17 -0.04 2.10 2.03 3k5iB1 HIS 365 H 0.13 0.08 -0.24 -0.55 8.41 7.83 3k5iB1 HIS 365 HA -0.01 0.09 0.29 -0.75 4.63 4.26 3k5iB1 HIS 365 HB2 -0.01 0.02 0.08 -0.04 3.26 3.32 3k5iB1 HIS 365 HB3 -0.02 -0.08 0.06 -0.04 3.20 3.12 3k5iB1 HIS 365 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 3k5iB1 HIS 365 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 3k5iB1 GLU 366 H 0.02 0.02 -0.32 -0.55 8.60 7.77 3k5iB1 GLU 366 HA -0.31 0.06 0.39 -0.75 4.29 3.67 3k5iB1 GLU 366 HB2 -0.03 -0.11 0.12 -0.04 2.09 2.03 3k5iB1 GLU 366 HB3 -0.13 0.07 0.05 -0.04 1.99 1.94 3k5iB1 GLU 366 HG2 -0.21 0.07 0.03 -0.04 2.34 2.19 3k5iB1 GLU 366 HG3 -0.09 -0.00 0.05 -0.04 2.34 2.26 3k5iB1 ALA 367 H -0.08 0.40 -0.29 -0.55 8.40 7.88 3k5iB1 ALA 367 HA -0.16 0.12 0.23 -0.75 4.34 3.78 3k5iB1 ALA 367 HB3 0.02 0.02 -0.20 -0.04 1.41 1.21 3k5iB1 GLU 368 H -0.08 0.50 -0.31 -0.55 8.60 8.17 3k5iB1 GLU 368 HA 0.05 -0.01 0.37 -0.75 4.29 3.95 3k5iB1 GLU 368 HB2 -0.06 0.15 0.19 -0.04 2.09 2.32 3k5iB1 GLU 368 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 3k5iB1 GLU 368 HG2 0.19 -0.04 -0.03 -0.04 2.34 2.42 3k5iB1 GLU 368 HG3 0.12 0.04 -0.04 -0.04 2.34 2.43 3k5iB1 THR 369 H -0.27 0.58 -0.12 -0.55 8.28 7.92 3k5iB1 THR 369 HA -0.08 0.00 0.35 -0.75 4.39 3.91 3k5iB1 THR 369 HB -0.16 0.04 0.06 -0.04 4.32 4.22 3k5iB1 THR 369 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.15 3k5iB1 HIS 370 H -0.18 0.46 -0.14 -0.55 8.41 8.01 3k5iB1 HIS 370 HA -0.01 -0.03 0.37 -0.75 4.63 4.20 3k5iB1 HIS 370 HB2 -0.01 0.11 0.12 -0.04 3.26 3.45 3k5iB1 HIS 370 HB3 -0.00 0.06 -0.08 -0.04 3.20 3.14 3k5iB1 HIS 370 HD2 0.01 0.22 -0.02 -0.04 6.97 7.13 3k5iB1 HIS 370 HE1 -0.00 -0.08 0.01 -0.04 7.75 7.63 3k5iB1 ILE 371 H 0.08 0.63 -0.19 -0.55 8.25 8.22 3k5iB1 ILE 371 HA 0.05 0.16 0.68 -0.75 4.18 4.32 3k5iB1 ILE 371 HB 0.05 0.12 0.06 -0.04 1.89 2.08 3k5iB1 ILE 371 HG12 0.02 -0.12 -0.02 -0.04 1.49 1.34 3k5iB1 ILE 371 HG13 0.03 0.02 0.01 -0.04 1.21 1.23 3k5iB1 ILE 371 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 3k5iB1 ILE 371 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 3k5iB1 GLN 372 H 0.03 0.54 -0.29 -0.55 8.47 8.21 3k5iB1 GLN 372 HA 0.04 -0.06 0.43 -0.75 4.36 4.01 3k5iB1 GLN 372 HB2 0.02 0.22 0.17 -0.04 2.15 2.51 3k5iB1 GLN 372 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 3k5iB1 GLN 372 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.37 3k5iB1 GLN 372 HG3 0.02 -0.05 -0.09 -0.04 2.39 2.23 3k5iB1 GLN 372 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.96 3k5iB1 GLN 372 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.58 3k5iB1 PRO 373 HA 0.02 -0.00 0.38 -0.51 4.44 4.33 3k5iB1 PRO 373 HB2 0.01 0.10 -0.13 -0.04 2.28 2.22 3k5iB1 PRO 373 HB3 0.01 -0.01 0.05 -0.04 2.02 2.04 3k5iB1 PRO 373 HG2 0.02 0.15 0.05 -0.04 2.03 2.22 3k5iB1 PRO 373 HG3 0.02 -0.02 0.07 -0.04 2.03 2.06 3k5iB1 PRO 373 HD2 0.03 0.33 -0.42 -0.04 3.68 3.58 3k5iB1 PRO 373 HD3 0.03 0.16 0.10 -0.04 3.65 3.90 3k5iB1 LEU 374 H 0.02 0.49 -0.45 -0.55 8.37 7.89 3k5iB1 LEU 374 HA 0.01 0.04 0.47 -0.75 4.35 4.11 3k5iB1 LEU 374 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 3k5iB1 LEU 374 HB3 0.02 0.25 0.12 -0.04 1.64 1.99 3k5iB1 LEU 374 HG 0.01 -0.05 -0.17 -0.04 1.64 1.39 3k5iB1 LEU 374 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 3k5iB1 LEU 374 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 3k5iB1 ILE 375 H 0.03 0.43 -0.16 -0.55 8.25 8.00 3k5iB1 ILE 375 HA 0.02 0.03 0.47 -0.75 4.18 3.95 3k5iB1 ILE 375 HB 0.04 0.22 0.25 -0.04 1.89 2.35 3k5iB1 ILE 375 HG12 0.04 -0.05 -0.04 -0.04 1.49 1.40 3k5iB1 ILE 375 HG13 0.03 -0.01 -0.05 -0.04 1.21 1.13 3k5iB1 ILE 375 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.83 3k5iB1 ILE 375 HD13 0.05 -0.01 -0.23 -0.04 0.88 0.65 3k5iB1 ASP 376 H 0.02 0.57 0.01 -0.55 8.40 8.46 3k5iB1 ASP 376 HA 0.02 -0.00 0.31 -0.75 4.63 4.21 3k5iB1 ASP 376 HB2 0.02 0.14 0.13 -0.04 2.71 2.95 3k5iB1 ASP 376 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 3k5iB1 VAL 377 H 0.01 0.53 -0.38 -0.55 8.24 7.86 3k5iB1 VAL 377 HA 0.01 -0.04 0.30 -0.75 4.13 3.65 3k5iB1 VAL 377 HB 0.01 0.19 0.21 -0.04 2.12 2.49 3k5iB1 VAL 377 HG13 0.01 -0.01 -0.32 -0.04 0.97 0.60 3k5iB1 VAL 377 HG23 0.00 0.05 0.07 -0.04 0.95 1.03 3k5iB1 VAL 378 H 0.01 0.68 -0.12 -0.55 8.24 8.27 3k5iB1 VAL 378 HA 0.02 -0.06 0.42 -0.75 4.13 3.75 3k5iB1 VAL 378 HB 0.02 0.18 0.19 -0.04 2.12 2.47 3k5iB1 VAL 378 HG13 0.02 0.07 0.01 -0.04 0.97 1.03 3k5iB1 VAL 378 HG23 0.02 -0.02 0.06 -0.04 0.95 0.96 3k5iB1 ASP 379 H 0.02 1.07 -0.05 -0.55 8.40 8.89 3k5iB1 ASP 379 HA 0.02 -0.04 0.35 -0.75 4.63 4.21 3k5iB1 ASP 379 HB2 0.02 -0.00 0.16 -0.04 2.71 2.85 3k5iB1 ASP 379 HB3 0.02 -0.08 -0.01 -0.04 2.70 2.59 3k5iB1 ARG 380 H 0.01 1.23 0.11 -0.55 8.46 9.26 3k5iB1 ARG 380 HA 0.01 -0.10 0.26 -0.75 4.34 3.75 3k5iB1 ARG 380 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 3k5iB1 ARG 380 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.67 3k5iB1 ARG 380 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 3k5iB1 ARG 380 HG3 0.01 -0.03 0.08 -0.04 1.67 1.69 3k5iB1 ARG 380 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 3k5iB1 ARG 380 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 3k5iB1 ILE 381 H 0.01 0.47 -0.56 -0.55 8.25 7.63 3k5iB1 ILE 381 HA 0.01 0.09 0.75 -0.75 4.18 4.27 3k5iB1 ILE 381 HB 0.02 0.11 0.13 -0.04 1.89 2.10 3k5iB1 ILE 381 HG12 0.01 -0.11 -0.02 -0.04 1.49 1.34 3k5iB1 ILE 381 HG13 0.01 0.05 -0.11 -0.04 1.21 1.12 3k5iB1 ILE 381 HG23 0.02 -0.06 0.11 -0.04 0.93 0.95 3k5iB1 ILE 381 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.81