============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 2 1.040 -1.647 11.543 56.314 -99.200 -91.000 TRP6 2 1.020 -1.697 12.306 54.092 -99.200 -91.000 HIS 46 0.900 -7.985 27.839 51.377 -99.200 -91.000 HIS 49 0.900 -6.212 30.700 48.454 -99.200 -91.000 PHE 54 1.000 4.712 36.805 42.321 -99.200 -91.000 HIS 76 0.900 12.075 36.005 38.504 -99.200 -91.000 TYR 80 0.840 17.016 40.960 50.214 -99.200 -91.000 TRP 95 1.040 16.318 32.805 53.756 -99.200 -91.000 TRP6 95 1.020 18.243 34.115 53.322 -99.200 -91.000 PHE 105 1.000 27.137 38.270 36.003 -99.200 -91.000 HIS 110 0.900 26.033 28.913 44.768 -99.200 -91.000 TYR 114 0.840 29.030 24.128 44.742 -99.200 -91.000 HIS 121 0.900 28.696 35.022 32.669 -99.200 -91.000 TYR 141 0.840 27.785 41.110 17.555 -99.200 -91.000 TYR 152 0.840 7.865 34.942 34.306 -99.200 -91.000 PHE 158 1.000 16.314 42.106 20.967 -99.200 -91.000 TYR 179 0.840 23.611 37.129 31.918 -99.200 -91.000 TRP 183 1.040 24.063 30.897 19.272 -99.200 -91.000 TRP6 183 1.020 22.332 32.398 19.704 -99.200 -91.000 TYR 185 0.840 26.892 28.833 17.313 -99.200 -91.000 PHE 186 1.000 20.198 25.487 21.481 -99.200 -91.000 TYR 204 0.840 9.499 13.112 38.208 -99.200 -91.000 TYR 220 0.840 9.290 15.918 20.825 -99.200 -91.000 PHE 245 1.000 21.706 26.876 43.574 -99.200 -91.000 PHE 251 1.000 16.413 22.634 43.758 -99.200 -91.000 PHE 256 1.000 21.968 25.977 26.273 -99.200 -91.000 HIS 273 0.900 11.868 24.020 33.795 -99.200 -91.000 HIS 277 0.900 4.108 22.256 33.269 -99.200 -91.000 TYR 278 0.840 7.721 14.109 31.644 -99.200 -91.000 PHE 288 1.000 3.045 20.477 38.380 -99.200 -91.000 HIS 291 0.900 8.000 21.858 45.516 -99.200 -91.000 HIS 325 0.900 -6.334 31.858 24.818 -99.200 -91.000 HIS 341 0.900 -3.077 19.270 32.127 -99.200 -91.000 TYR 343 0.840 -1.111 26.550 31.964 -99.200 -91.000 HIS 356 0.900 0.311 21.239 30.493 -99.200 -91.000 HIS 365 0.900 6.189 6.354 13.996 -99.200 -91.000 HIS 370 0.900 -2.211 8.969 18.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k5iA1 MET 1 HA -0.04 0.04 0.19 -0.75 4.52 3.96 3k5iA1 MET 1 HB2 -0.22 0.07 0.10 -0.04 2.15 2.06 3k5iA1 MET 1 HB3 -0.08 -0.35 0.22 -0.04 2.03 1.78 3k5iA1 MET 1 HG2 0.02 0.03 0.03 -0.04 2.63 2.66 3k5iA1 MET 1 HG3 0.00 0.03 0.04 -0.04 2.56 2.58 3k5iA1 MET 1 HE3 0.32 0.03 -0.10 -0.04 2.10 2.31 3k5iA1 TRP 2 H -0.35 0.11 0.18 -0.55 7.97 7.36 3k5iA1 TRP 2 HA -0.00 0.14 0.62 -0.75 4.62 4.62 3k5iA1 TRP 2 HB2 -0.00 0.05 0.11 -0.04 3.23 3.34 3k5iA1 TRP 2 HB3 -0.00 -0.03 0.09 -0.04 3.23 3.25 3k5iA1 TRP 2 HD1 -0.00 -0.03 0.06 -0.04 7.22 7.21 3k5iA1 TRP 2 HE1 0.00 -0.01 0.02 -0.04 10.20 10.17 3k5iA1 TRP 2 HE3 0.00 0.02 -0.25 -0.04 7.59 7.31 3k5iA1 TRP 2 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 3k5iA1 TRP 2 HZ3 0.01 -0.01 -0.09 -0.04 7.13 6.99 3k5iA1 TRP 2 HH2 0.01 0.02 0.02 -0.04 7.19 7.20 3k5iA1 ASN 3 H -1.01 -0.08 0.03 -0.55 8.53 6.93 3k5iA1 ASN 3 HA -0.34 0.24 0.89 -0.75 4.76 4.79 3k5iA1 ASN 3 HB2 -0.66 0.13 0.03 -0.04 2.88 2.34 3k5iA1 ASN 3 HB3 -2.37 -0.07 -0.06 -0.04 2.79 0.25 3k5iA1 ASN 3 HD21 -0.40 -0.13 0.01 -0.04 7.03 6.47 3k5iA1 ASN 3 HD22 -0.47 0.42 0.10 -0.04 7.74 7.75 3k5iA1 SER 4 H -0.21 0.14 -0.38 -0.55 8.46 7.47 3k5iA1 SER 4 HA -0.17 0.13 0.66 -0.75 4.49 4.35 3k5iA1 SER 4 HB2 -0.08 -0.11 0.00 -0.04 3.95 3.72 3k5iA1 SER 4 HB3 -0.12 -0.01 0.08 -0.04 3.93 3.83 3k5iA1 ARG 5 H -0.09 0.07 -0.23 -0.55 8.46 7.66 3k5iA1 ARG 5 HA -0.05 0.02 0.50 -0.75 4.34 4.06 3k5iA1 ARG 5 HB2 -0.02 0.04 -0.08 -0.04 1.90 1.80 3k5iA1 ARG 5 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 3k5iA1 ARG 5 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 3k5iA1 ARG 5 HG3 -0.02 0.05 -0.03 -0.04 1.67 1.63 3k5iA1 ARG 5 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 3k5iA1 ARG 5 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 3k5iA1 LYS 6 H -0.03 0.04 0.26 -0.55 8.42 8.13 3k5iA1 LYS 6 HA -0.06 0.30 0.82 -0.75 4.32 4.63 3k5iA1 LYS 6 HB2 -0.04 -0.09 0.23 -0.04 1.87 1.93 3k5iA1 LYS 6 HB3 -0.04 0.04 0.08 -0.04 1.79 1.83 3k5iA1 LYS 6 HG2 -0.12 -0.06 -0.00 -0.04 1.46 1.23 3k5iA1 LYS 6 HG3 -0.09 0.10 -0.06 -0.04 1.46 1.37 3k5iA1 LYS 6 HD2 -0.08 0.11 0.04 -0.04 1.69 1.73 3k5iA1 LYS 6 HD3 -0.11 -0.08 -0.00 -0.04 1.68 1.45 3k5iA1 LYS 6 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 3k5iA1 LYS 6 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.89 3k5iA1 VAL 7 H -0.01 0.76 0.35 -0.55 8.24 8.79 3k5iA1 VAL 7 HA 0.02 0.22 1.04 -0.75 4.13 4.65 3k5iA1 VAL 7 HB 0.04 -0.05 0.03 -0.04 2.12 2.10 3k5iA1 VAL 7 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 3k5iA1 VAL 7 HG23 0.02 0.02 -0.24 -0.04 0.95 0.72 3k5iA1 GLY 8 H 0.03 0.91 0.40 -0.55 8.43 9.23 3k5iA1 GLY 8 HA2 0.05 0.25 0.80 -0.51 4.01 4.61 3k5iA1 GLY 8 HA3 0.04 0.02 0.28 -0.51 4.01 3.85 3k5iA1 VAL 9 H 0.06 0.60 0.25 -0.55 8.24 8.60 3k5iA1 VAL 9 HA 0.02 0.25 1.05 -0.75 4.13 4.69 3k5iA1 VAL 9 HB 0.03 0.05 -0.19 -0.04 2.12 1.97 3k5iA1 VAL 9 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 3k5iA1 VAL 9 HG23 -0.05 -0.02 -0.29 -0.04 0.95 0.54 3k5iA1 LEU 10 H -0.01 0.81 0.33 -0.55 8.37 8.96 3k5iA1 LEU 10 HA 0.05 0.04 0.67 -0.75 4.35 4.36 3k5iA1 LEU 10 HB2 -0.02 0.21 0.39 -0.04 1.64 2.18 3k5iA1 LEU 10 HB3 -0.01 -0.12 0.14 -0.04 1.64 1.61 3k5iA1 LEU 10 HG 0.10 -0.10 0.02 -0.04 1.64 1.62 3k5iA1 LEU 10 HD13 0.07 -0.00 -0.08 -0.04 0.93 0.87 3k5iA1 LEU 10 HD23 0.03 0.07 -0.10 -0.04 0.89 0.85 3k5iA1 GLY 11 H 0.03 0.53 0.31 -0.55 8.43 8.76 3k5iA1 GLY 11 HA2 -0.29 -0.04 0.46 -0.51 4.01 3.63 3k5iA1 GLY 11 HA3 -0.48 0.05 0.80 -0.51 4.01 3.87 3k5iA1 GLY 12 H -0.06 0.11 0.07 -0.55 8.43 8.00 3k5iA1 GLY 12 HA2 -0.09 0.19 0.66 -0.51 4.01 4.26 3k5iA1 GLY 12 HA3 -0.07 0.05 0.23 -0.51 4.01 3.72 3k5iA1 GLY 13 H -0.14 0.05 -0.04 -0.55 8.43 7.75 3k5iA1 GLY 13 HA2 -0.08 0.29 0.60 -0.51 4.01 4.31 3k5iA1 GLY 13 HA3 -0.12 0.05 0.39 -0.51 4.01 3.82 3k5iA1 GLN 14 H -0.22 0.24 0.13 -0.55 8.47 8.08 3k5iA1 GLN 14 HA -0.32 0.22 0.29 -0.75 4.36 3.79 3k5iA1 GLN 14 HB2 -1.59 0.06 -0.03 -0.04 2.15 0.56 3k5iA1 GLN 14 HB3 -0.96 0.10 0.08 -0.04 2.02 1.19 3k5iA1 GLN 14 HG2 -0.35 -0.08 -0.11 -0.04 2.40 1.81 3k5iA1 GLN 14 HG3 -0.71 0.05 -0.13 -0.04 2.39 1.56 3k5iA1 GLN 14 HE21 0.06 0.05 0.06 -0.04 6.97 7.10 3k5iA1 GLN 14 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 3k5iA1 LEU 15 H -0.21 0.04 -0.36 -0.55 8.37 7.29 3k5iA1 LEU 15 HA -0.10 0.12 0.28 -0.75 4.35 3.90 3k5iA1 LEU 15 HB2 -0.14 -0.02 0.04 -0.04 1.64 1.47 3k5iA1 LEU 15 HB3 -0.03 0.06 -0.10 -0.04 1.64 1.53 3k5iA1 LEU 15 HG -0.11 -0.09 -0.05 -0.04 1.64 1.35 3k5iA1 LEU 15 HD13 -0.13 0.09 -0.05 -0.04 0.93 0.80 3k5iA1 LEU 15 HD23 0.16 -0.02 -0.28 -0.04 0.89 0.71 3k5iA1 GLY 16 H -0.15 -0.03 -0.28 -0.55 8.43 7.42 3k5iA1 GLY 16 HA2 -0.07 0.10 0.29 -0.51 4.01 3.81 3k5iA1 GLY 16 HA3 -0.10 0.07 0.14 -0.51 4.01 3.61 3k5iA1 ARG 17 H -0.17 0.41 -0.62 -0.55 8.46 7.53 3k5iA1 ARG 17 HA -0.09 0.07 0.28 -0.75 4.34 3.84 3k5iA1 ARG 17 HB2 -0.11 -0.06 -0.44 -0.04 1.90 1.25 3k5iA1 ARG 17 HB3 -0.18 0.05 -0.09 -0.04 1.80 1.55 3k5iA1 ARG 17 HG2 -0.09 -0.08 -0.20 -0.04 1.67 1.27 3k5iA1 ARG 17 HG3 -0.07 0.14 -0.10 -0.04 1.67 1.60 3k5iA1 ARG 17 HD2 -0.04 0.07 -0.11 -0.04 3.22 3.11 3k5iA1 ARG 17 HD3 -0.04 -0.09 -0.12 -0.04 3.22 2.92 3k5iA1 MET 18 H -0.32 0.43 -0.21 -0.55 8.47 7.82 3k5iA1 MET 18 HA -0.36 0.07 0.53 -0.75 4.52 4.01 3k5iA1 MET 18 HB2 -1.18 0.03 0.10 -0.04 2.15 1.05 3k5iA1 MET 18 HB3 -2.16 -0.10 -0.02 -0.04 2.03 -0.29 3k5iA1 MET 18 HG2 -0.39 0.02 -0.01 -0.04 2.63 2.21 3k5iA1 MET 18 HG3 -0.41 0.09 -0.03 -0.04 2.56 2.17 3k5iA1 MET 18 HE3 -0.72 -0.00 -0.17 -0.04 2.10 1.17 3k5iA1 LEU 19 H -0.12 0.54 -0.28 -0.55 8.37 7.96 3k5iA1 LEU 19 HA 0.14 -0.03 0.30 -0.75 4.35 4.00 3k5iA1 LEU 19 HB2 0.09 -0.04 0.01 -0.04 1.64 1.66 3k5iA1 LEU 19 HB3 0.02 0.12 0.02 -0.04 1.64 1.76 3k5iA1 LEU 19 HG 0.10 0.01 -0.13 -0.04 1.64 1.59 3k5iA1 LEU 19 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 3k5iA1 LEU 19 HD23 0.08 0.00 -0.18 -0.04 0.89 0.75 3k5iA1 VAL 20 H -0.04 0.42 -0.22 -0.55 8.24 7.85 3k5iA1 VAL 20 HA 0.03 0.01 0.36 -0.75 4.13 3.78 3k5iA1 VAL 20 HB -0.02 0.08 0.06 -0.04 2.12 2.20 3k5iA1 VAL 20 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 3k5iA1 VAL 20 HG23 0.01 0.09 -0.04 -0.04 0.95 0.96 3k5iA1 GLU 21 H -0.07 0.59 -0.12 -0.55 8.60 8.46 3k5iA1 GLU 21 HA -0.01 0.04 0.35 -0.75 4.29 3.92 3k5iA1 GLU 21 HB2 -0.06 0.01 0.06 -0.04 2.09 2.07 3k5iA1 GLU 21 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 3k5iA1 GLU 21 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 3k5iA1 GLU 21 HG3 -0.11 0.42 0.29 -0.04 2.34 2.90 3k5iA1 SER 22 H 0.00 0.47 -0.40 -0.55 8.46 7.99 3k5iA1 SER 22 HA 0.06 -0.01 0.32 -0.75 4.49 4.10 3k5iA1 SER 22 HB2 0.11 0.28 0.00 -0.04 3.95 4.30 3k5iA1 SER 22 HB3 0.11 -0.04 -0.18 -0.04 3.93 3.77 3k5iA1 ALA 23 H 0.05 0.36 -0.17 -0.55 8.40 8.09 3k5iA1 ALA 23 HA 0.06 0.01 0.43 -0.75 4.34 4.09 3k5iA1 ALA 23 HB3 0.05 0.03 0.00 -0.04 1.41 1.45 3k5iA1 ASN 24 H 0.04 0.67 -0.12 -0.55 8.53 8.57 3k5iA1 ASN 24 HA 0.03 -0.00 0.34 -0.75 4.76 4.37 3k5iA1 ASN 24 HB2 0.02 0.22 0.21 -0.04 2.88 3.29 3k5iA1 ASN 24 HB3 0.02 -0.08 0.01 -0.04 2.79 2.70 3k5iA1 ASN 24 HD21 0.02 0.44 0.11 -0.04 7.03 7.56 3k5iA1 ASN 24 HD22 0.01 -0.10 -0.00 -0.04 7.74 7.60 3k5iA1 ARG 25 H 0.04 0.43 -0.22 -0.55 8.46 8.17 3k5iA1 ARG 25 HA 0.04 0.04 0.51 -0.75 4.34 4.18 3k5iA1 ARG 25 HB2 0.07 0.14 0.10 -0.04 1.90 2.16 3k5iA1 ARG 25 HB3 0.06 -0.06 0.07 -0.04 1.80 1.84 3k5iA1 ARG 25 HG2 0.03 -0.00 0.03 -0.04 1.67 1.69 3k5iA1 ARG 25 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.62 3k5iA1 ARG 25 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 3k5iA1 ARG 25 HD3 0.04 0.00 0.06 -0.04 3.22 3.28 3k5iA1 LEU 26 H 0.07 0.32 -0.43 -0.55 8.37 7.79 3k5iA1 LEU 26 HA 0.17 0.17 0.94 -0.75 4.35 4.87 3k5iA1 LEU 26 HB2 0.13 0.08 0.06 -0.04 1.64 1.87 3k5iA1 LEU 26 HB3 0.32 -0.05 0.09 -0.04 1.64 1.96 3k5iA1 LEU 26 HG 0.14 -0.00 -0.14 -0.04 1.64 1.60 3k5iA1 LEU 26 HD13 0.29 -0.01 -0.06 -0.04 0.93 1.11 3k5iA1 LEU 26 HD23 0.22 0.01 -0.10 -0.04 0.89 0.99 3k5iA1 ASN 27 H 0.02 0.20 -0.24 -0.55 8.53 7.96 3k5iA1 ASN 27 HA -0.03 -0.03 0.27 -0.75 4.76 4.22 3k5iA1 ASN 27 HB2 -0.10 0.11 0.13 -0.04 2.88 2.98 3k5iA1 ASN 27 HB3 -0.06 -0.09 0.14 -0.04 2.79 2.74 3k5iA1 ASN 27 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 3k5iA1 ASN 27 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.58 3k5iA1 ILE 28 H -0.02 0.54 -0.06 -0.55 8.25 8.16 3k5iA1 ILE 28 HA -0.12 0.34 0.80 -0.75 4.18 4.45 3k5iA1 ILE 28 HB 0.01 -0.10 0.03 -0.04 1.89 1.79 3k5iA1 ILE 28 HG12 -0.11 0.04 -0.05 -0.04 1.49 1.33 3k5iA1 ILE 28 HG13 -0.20 0.17 -0.22 -0.04 1.21 0.91 3k5iA1 ILE 28 HG23 -0.01 0.04 -0.26 -0.04 0.93 0.66 3k5iA1 ILE 28 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.74 3k5iA1 GLN 29 H -0.09 0.37 0.09 -0.55 8.47 8.29 3k5iA1 GLN 29 HA -0.09 -0.01 0.37 -0.75 4.36 3.88 3k5iA1 GLN 29 HB2 -0.17 0.10 0.05 -0.04 2.15 2.09 3k5iA1 GLN 29 HB3 -0.14 -0.05 0.07 -0.04 2.02 1.86 3k5iA1 GLN 29 HG2 -0.42 -0.03 -0.34 -0.04 2.40 1.57 3k5iA1 GLN 29 HG3 -0.56 -0.02 -0.06 -0.04 2.39 1.71 3k5iA1 GLN 29 HE21 -0.23 0.01 -0.05 -0.04 6.97 6.66 3k5iA1 GLN 29 HE22 -0.27 -0.00 -0.15 -0.04 7.69 7.22 3k5iA1 VAL 30 H 0.07 0.17 0.13 -0.55 8.24 8.06 3k5iA1 VAL 30 HA 0.05 0.35 1.00 -0.75 4.13 4.78 3k5iA1 VAL 30 HB 0.12 -0.03 0.05 -0.04 2.12 2.21 3k5iA1 VAL 30 HG13 0.09 -0.01 -0.26 -0.04 0.97 0.74 3k5iA1 VAL 30 HG23 0.05 0.04 -0.29 -0.04 0.95 0.71 3k5iA1 ASN 31 H 0.06 0.60 0.17 -0.55 8.53 8.81 3k5iA1 ASN 31 HA 0.19 0.06 0.69 -0.75 4.76 4.95 3k5iA1 ASN 31 HB2 0.07 -0.05 0.02 -0.04 2.88 2.88 3k5iA1 ASN 31 HB3 0.10 0.23 -0.20 -0.04 2.79 2.88 3k5iA1 ASN 31 HD21 -0.04 0.05 -0.02 -0.04 7.03 6.97 3k5iA1 ASN 31 HD22 0.01 0.04 -0.14 -0.04 7.74 7.61 3k5iA1 VAL 32 H 1.07 0.11 0.09 -0.55 8.24 8.96 3k5iA1 VAL 32 HA 0.09 0.22 0.95 -0.75 4.13 4.64 3k5iA1 VAL 32 HB -0.22 -0.06 0.03 -0.04 2.12 1.83 3k5iA1 VAL 32 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.56 3k5iA1 VAL 32 HG23 0.04 0.03 -0.23 -0.04 0.95 0.75 3k5iA1 LEU 33 H 0.05 0.70 0.29 -0.55 8.37 8.87 3k5iA1 LEU 33 HA 0.07 0.41 1.08 -0.75 4.35 5.16 3k5iA1 LEU 33 HB2 0.07 0.08 -0.10 -0.04 1.64 1.66 3k5iA1 LEU 33 HB3 0.10 -0.14 0.16 -0.04 1.64 1.72 3k5iA1 LEU 33 HG 0.13 -0.17 -0.53 -0.04 1.64 1.02 3k5iA1 LEU 33 HD13 0.05 0.04 -0.38 -0.04 0.93 0.60 3k5iA1 LEU 33 HD23 0.08 0.02 -0.34 -0.04 0.89 0.60 3k5iA1 ASP 34 H 0.05 0.67 0.26 -0.55 8.40 8.83 3k5iA1 ASP 34 HA 0.16 -0.06 0.40 -0.75 4.63 4.38 3k5iA1 ASP 34 HB2 0.10 0.18 -0.04 -0.04 2.71 2.91 3k5iA1 ASP 34 HB3 0.02 0.09 -0.10 -0.04 2.70 2.68 3k5iA1 ALA 35 H 0.06 0.02 0.17 -0.55 8.40 8.09 3k5iA1 ALA 35 HA 0.00 -0.01 0.55 -0.75 4.34 4.14 3k5iA1 ALA 35 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 3k5iA1 ASP 36 H -0.00 0.07 0.19 -0.55 8.40 8.11 3k5iA1 ASP 36 HA -0.02 0.09 0.49 -0.75 4.63 4.43 3k5iA1 ASP 36 HB2 -0.00 -0.02 0.08 -0.04 2.71 2.73 3k5iA1 ASP 36 HB3 -0.01 0.05 -0.03 -0.04 2.70 2.67 3k5iA1 ASN 37 H -0.04 0.14 0.13 -0.55 8.53 8.21 3k5iA1 ASN 37 HA -0.04 0.04 0.27 -0.75 4.76 4.28 3k5iA1 ASN 37 HB2 -0.01 -0.09 -0.29 -0.04 2.88 2.44 3k5iA1 ASN 37 HB3 -0.01 0.19 0.18 -0.04 2.79 3.10 3k5iA1 ASN 37 HD21 -0.02 0.02 0.00 -0.04 7.03 7.00 3k5iA1 ASN 37 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 3k5iA1 SER 38 H -0.06 0.16 -0.27 -0.55 8.46 7.74 3k5iA1 SER 38 HA -0.02 0.20 0.51 -0.75 4.49 4.42 3k5iA1 SER 38 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 3k5iA1 SER 38 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 3k5iA1 PRO 39 HA -0.03 0.13 0.34 -0.51 4.44 4.37 3k5iA1 PRO 39 HB2 -0.08 -0.10 -0.18 -0.04 2.28 1.88 3k5iA1 PRO 39 HB3 -0.03 0.24 0.02 -0.04 2.02 2.21 3k5iA1 PRO 39 HG2 -0.01 -0.18 0.05 -0.04 2.03 1.84 3k5iA1 PRO 39 HG3 0.00 0.29 -0.04 -0.04 2.03 2.25 3k5iA1 PRO 39 HD2 -0.03 0.13 0.30 -0.04 3.68 4.04 3k5iA1 PRO 39 HD3 -0.01 0.13 0.25 -0.04 3.65 3.98 3k5iA1 ALA 40 H -0.09 0.30 -0.38 -0.55 8.40 7.68 3k5iA1 ALA 40 HA -0.08 0.19 0.51 -0.75 4.34 4.21 3k5iA1 ALA 40 HB3 -0.09 -0.02 -0.33 -0.04 1.41 0.93 3k5iA1 LYS 41 H -0.16 0.17 -0.15 -0.55 8.42 7.72 3k5iA1 LYS 41 HA -0.49 0.13 0.42 -0.75 4.32 3.62 3k5iA1 LYS 41 HB2 -0.16 0.07 0.08 -0.04 1.87 1.82 3k5iA1 LYS 41 HB3 -0.25 0.01 0.04 -0.04 1.79 1.56 3k5iA1 LYS 41 HG2 -0.81 0.03 0.00 -0.04 1.46 0.63 3k5iA1 LYS 41 HG3 -0.25 -0.07 -0.02 -0.04 1.46 1.08 3k5iA1 LYS 41 HD2 -0.11 -0.05 0.12 -0.04 1.69 1.61 3k5iA1 LYS 41 HD3 -0.16 -0.03 0.05 -0.04 1.68 1.51 3k5iA1 LYS 41 HE2 -0.02 -0.05 -0.15 -0.04 2.99 2.73 3k5iA1 LYS 41 HE3 -0.17 0.03 -0.07 -0.04 2.99 2.75 3k5iA1 GLN 42 H -0.08 0.48 -0.32 -0.55 8.47 8.00 3k5iA1 GLN 42 HA -0.04 -0.02 0.21 -0.75 4.36 3.75 3k5iA1 GLN 42 HB2 -0.04 0.20 -0.08 -0.04 2.15 2.19 3k5iA1 GLN 42 HB3 -0.02 -0.05 0.00 -0.04 2.02 1.91 3k5iA1 GLN 42 HG2 -0.03 -0.12 -0.07 -0.04 2.40 2.14 3k5iA1 GLN 42 HG3 -0.05 0.35 -0.39 -0.04 2.39 2.27 3k5iA1 GLN 42 HE21 -0.00 0.15 0.05 -0.04 6.97 7.12 3k5iA1 GLN 42 HE22 -0.02 0.50 -0.14 -0.04 7.69 8.00 3k5iA1 ILE 43 H -0.04 0.26 -0.84 -0.55 8.25 7.08 3k5iA1 ILE 43 HA -0.01 0.16 0.83 -0.75 4.18 4.40 3k5iA1 ILE 43 HB -0.01 -0.02 0.12 -0.04 1.89 1.94 3k5iA1 ILE 43 HG12 -0.04 0.05 -0.02 -0.04 1.49 1.44 3k5iA1 ILE 43 HG13 -0.02 0.13 -0.11 -0.04 1.21 1.17 3k5iA1 ILE 43 HG23 -0.02 0.00 -0.21 -0.04 0.93 0.65 3k5iA1 ILE 43 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.77 3k5iA1 SER 44 H -0.00 0.52 -0.24 -0.55 8.46 8.20 3k5iA1 SER 44 HA 0.07 0.09 0.63 -0.75 4.49 4.52 3k5iA1 SER 44 HB2 0.09 0.06 -0.13 -0.04 3.95 3.93 3k5iA1 SER 44 HB3 0.11 0.03 0.19 -0.04 3.93 4.22 3k5iA1 ALA 45 H 0.02 0.17 -0.02 -0.55 8.40 8.02 3k5iA1 ALA 45 HA -0.03 0.14 0.64 -0.75 4.34 4.33 3k5iA1 ALA 45 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 3k5iA1 HIS 46 H -0.33 0.43 0.24 -0.55 8.41 8.21 3k5iA1 HIS 46 HA -0.04 0.15 0.62 -0.75 4.63 4.60 3k5iA1 HIS 46 HB2 -0.08 -0.06 0.13 -0.04 3.26 3.20 3k5iA1 HIS 46 HB3 -0.05 0.12 -0.17 -0.04 3.20 3.06 3k5iA1 HIS 46 HD2 -0.05 0.01 -0.18 -0.04 6.97 6.71 3k5iA1 HIS 46 HE1 -0.56 -0.06 -0.14 -0.04 7.75 6.95 3k5iA1 ASP 47 H 0.09 0.17 0.12 -0.55 8.40 8.23 3k5iA1 ASP 47 HA 0.01 0.36 1.33 -0.75 4.63 5.57 3k5iA1 ASP 47 HB2 0.02 0.00 0.21 -0.04 2.71 2.89 3k5iA1 ASP 47 HB3 0.02 0.00 0.03 -0.04 2.70 2.71 3k5iA1 GLY 48 H 0.47 0.06 -0.21 -0.55 8.43 8.20 3k5iA1 GLY 48 HA2 0.01 0.18 0.49 -0.51 4.01 4.19 3k5iA1 GLY 48 HA3 0.00 0.01 0.26 -0.51 4.01 3.78 3k5iA1 HIS 49 H -0.17 0.08 -0.20 -0.55 8.41 7.57 3k5iA1 HIS 49 HA 0.05 -0.01 0.50 -0.75 4.63 4.42 3k5iA1 HIS 49 HB2 -0.03 -0.01 -0.00 -0.04 3.26 3.18 3k5iA1 HIS 49 HB3 -0.01 0.10 0.09 -0.04 3.20 3.33 3k5iA1 HIS 49 HD2 -0.20 0.03 0.13 -0.04 6.97 6.89 3k5iA1 HIS 49 HE1 -0.01 0.27 0.09 -0.04 7.75 8.06 3k5iA1 VAL 50 H 0.13 0.58 0.24 -0.55 8.24 8.64 3k5iA1 VAL 50 HA 0.06 0.16 0.94 -0.75 4.13 4.54 3k5iA1 VAL 50 HB 0.06 -0.10 -0.01 -0.04 2.12 2.03 3k5iA1 VAL 50 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 3k5iA1 VAL 50 HG23 0.05 0.03 -0.29 -0.04 0.95 0.71 3k5iA1 THR 51 H 0.03 0.17 0.12 -0.55 8.28 8.06 3k5iA1 THR 51 HA 0.02 0.24 0.66 -0.75 4.39 4.55 3k5iA1 THR 51 HB 0.01 0.01 0.15 -0.04 4.32 4.46 3k5iA1 THR 51 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.06 3k5iA1 GLY 52 H 0.01 0.38 0.15 -0.55 8.43 8.42 3k5iA1 GLY 52 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.73 3k5iA1 GLY 52 HA3 -0.01 0.16 0.70 -0.51 4.01 4.36 3k5iA1 SER 53 H -0.07 0.14 0.13 -0.55 8.46 8.11 3k5iA1 SER 53 HA -0.17 0.23 0.92 -0.75 4.49 4.71 3k5iA1 SER 53 HB2 -0.30 0.11 0.02 -0.04 3.95 3.74 3k5iA1 SER 53 HB3 -0.20 0.04 0.02 -0.04 3.93 3.75 3k5iA1 PHE 54 H -0.84 0.20 0.11 -0.55 8.34 7.26 3k5iA1 PHE 54 HA 0.01 0.16 0.43 -0.75 4.62 4.46 3k5iA1 PHE 54 HB2 -0.00 0.04 -0.02 -0.04 3.15 3.13 3k5iA1 PHE 54 HB3 -0.01 0.06 -0.02 -0.04 3.06 3.05 3k5iA1 PHE 54 HD2 0.01 0.13 -0.07 -0.04 7.28 7.30 3k5iA1 PHE 54 HE2 0.03 0.04 0.05 -0.04 7.38 7.45 3k5iA1 PHE 54 HZ 0.02 0.05 0.03 -0.04 7.32 7.38 3k5iA1 LYS 55 H -0.39 0.07 -0.31 -0.55 8.42 7.24 3k5iA1 LYS 55 HA 0.06 0.09 0.68 -0.75 4.32 4.39 3k5iA1 LYS 55 HB2 -0.14 -0.03 -0.03 -0.04 1.87 1.63 3k5iA1 LYS 55 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 3k5iA1 LYS 55 HG2 0.11 0.29 -0.01 -0.04 1.46 1.81 3k5iA1 LYS 55 HG3 -0.28 -0.15 0.01 -0.04 1.46 1.00 3k5iA1 LYS 55 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.50 3k5iA1 LYS 55 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3k5iA1 LYS 55 HE2 0.11 0.03 0.04 -0.04 2.99 3.13 3k5iA1 LYS 55 HE3 0.19 0.04 0.05 -0.04 2.99 3.23 3k5iA1 GLU 56 H -0.04 0.28 -0.65 -0.55 8.60 7.63 3k5iA1 GLU 56 HA -0.03 0.20 0.91 -0.75 4.29 4.62 3k5iA1 GLU 56 HB2 -0.08 -0.14 0.05 -0.04 2.09 1.87 3k5iA1 GLU 56 HB3 -0.03 0.12 0.30 -0.04 1.99 2.35 3k5iA1 GLU 56 HG2 -0.02 -0.12 -0.05 -0.04 2.34 2.12 3k5iA1 GLU 56 HG3 -0.04 0.09 0.04 -0.04 2.34 2.39 3k5iA1 ARG 57 H -0.00 0.29 0.09 -0.55 8.46 8.29 3k5iA1 ARG 57 HA 0.01 0.01 0.36 -0.75 4.34 3.97 3k5iA1 ARG 57 HB2 -0.01 0.06 0.16 -0.04 1.90 2.07 3k5iA1 ARG 57 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.80 3k5iA1 ARG 57 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.67 3k5iA1 ARG 57 HG3 -0.01 0.07 -0.17 -0.04 1.67 1.52 3k5iA1 ARG 57 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 3k5iA1 ARG 57 HD3 0.02 -0.10 0.06 -0.04 3.22 3.15 3k5iA1 GLU 58 H -0.01 0.12 -0.08 -0.55 8.60 8.09 3k5iA1 GLU 58 HA -0.00 0.16 0.61 -0.75 4.29 4.30 3k5iA1 GLU 58 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.06 3k5iA1 GLU 58 HB3 -0.00 0.09 0.01 -0.04 1.99 2.04 3k5iA1 GLU 58 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.25 3k5iA1 GLU 58 HG3 -0.01 0.07 0.00 -0.04 2.34 2.36 3k5iA1 ALA 59 H -0.00 0.24 -0.09 -0.55 8.40 8.01 3k5iA1 ALA 59 HA 0.01 0.14 0.50 -0.75 4.34 4.24 3k5iA1 ALA 59 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 3k5iA1 VAL 60 H 0.02 0.55 -0.00 -0.55 8.24 8.26 3k5iA1 VAL 60 HA 0.04 0.03 0.22 -0.75 4.13 3.67 3k5iA1 VAL 60 HB 0.02 0.04 -0.04 -0.04 2.12 2.10 3k5iA1 VAL 60 HG13 0.03 0.04 -0.16 -0.04 0.97 0.84 3k5iA1 VAL 60 HG23 0.06 -0.05 -0.09 -0.04 0.95 0.83 3k5iA1 ARG 61 H 0.01 0.19 -0.39 -0.55 8.46 7.71 3k5iA1 ARG 61 HA 0.00 0.08 0.28 -0.75 4.34 3.95 3k5iA1 ARG 61 HB2 -0.00 0.15 0.16 -0.04 1.90 2.16 3k5iA1 ARG 61 HB3 0.00 0.05 -0.00 -0.04 1.80 1.80 3k5iA1 ARG 61 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.61 3k5iA1 ARG 61 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.59 3k5iA1 ARG 61 HD2 -0.01 -0.07 -0.05 -0.04 3.22 3.05 3k5iA1 ARG 61 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 3k5iA1 GLN 62 H 0.01 0.29 -0.32 -0.55 8.47 7.91 3k5iA1 GLN 62 HA 0.01 0.05 0.48 -0.75 4.36 4.14 3k5iA1 GLN 62 HB2 0.01 0.03 0.16 -0.04 2.15 2.31 3k5iA1 GLN 62 HB3 0.02 0.05 0.20 -0.04 2.02 2.24 3k5iA1 GLN 62 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.30 3k5iA1 GLN 62 HG3 0.02 0.06 -0.30 -0.04 2.39 2.13 3k5iA1 GLN 62 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 3k5iA1 GLN 62 HE22 0.01 0.05 -0.11 -0.04 7.69 7.60 3k5iA1 LEU 63 H 0.03 0.57 -0.13 -0.55 8.37 8.29 3k5iA1 LEU 63 HA 0.04 0.03 0.12 -0.75 4.35 3.78 3k5iA1 LEU 63 HB2 0.05 -0.06 -0.05 -0.04 1.64 1.54 3k5iA1 LEU 63 HB3 0.04 0.13 -0.02 -0.04 1.64 1.75 3k5iA1 LEU 63 HG 0.04 0.03 -0.36 -0.04 1.64 1.31 3k5iA1 LEU 63 HD13 0.07 0.03 -0.23 -0.04 0.93 0.76 3k5iA1 LEU 63 HD23 0.05 -0.05 -0.28 -0.04 0.89 0.56 3k5iA1 ALA 64 H 0.02 0.32 -0.43 -0.55 8.40 7.77 3k5iA1 ALA 64 HA 0.02 0.03 0.42 -0.75 4.34 4.06 3k5iA1 ALA 64 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 3k5iA1 LYS 65 H 0.01 0.54 -0.25 -0.55 8.42 8.17 3k5iA1 LYS 65 HA 0.01 0.09 0.54 -0.75 4.32 4.20 3k5iA1 LYS 65 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 3k5iA1 LYS 65 HB3 0.00 0.00 0.20 -0.04 1.79 1.95 3k5iA1 LYS 65 HG2 0.00 0.14 0.09 -0.04 1.46 1.66 3k5iA1 LYS 65 HG3 0.00 -0.13 0.01 -0.04 1.46 1.31 3k5iA1 LYS 65 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 3k5iA1 LYS 65 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 3k5iA1 LYS 65 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3k5iA1 LYS 65 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 3k5iA1 THR 66 H 0.01 0.29 -0.77 -0.55 8.28 7.26 3k5iA1 THR 66 HA -0.00 0.15 0.85 -0.75 4.39 4.63 3k5iA1 THR 66 HB -0.01 -0.10 0.12 -0.04 4.32 4.29 3k5iA1 THR 66 HG23 0.00 -0.02 -0.34 -0.04 1.22 0.83 3k5iA1 CYS 67 H 0.01 0.45 -0.02 -0.55 8.50 8.39 3k5iA1 CYS 67 HA -0.01 0.08 0.83 -0.75 4.58 4.73 3k5iA1 CYS 67 HB2 0.01 -0.10 -0.30 -0.04 2.97 2.54 3k5iA1 CYS 67 HB3 0.01 0.08 -0.53 -0.04 2.97 2.48 3k5iA1 ASP 68 H -0.01 0.22 0.27 -0.55 8.40 8.33 3k5iA1 ASP 68 HA 0.00 0.23 0.98 -0.75 4.63 5.09 3k5iA1 ASP 68 HB2 -0.00 0.03 0.16 -0.04 2.71 2.86 3k5iA1 ASP 68 HB3 0.00 -0.02 0.20 -0.04 2.70 2.85 3k5iA1 VAL 69 H 0.01 0.29 0.07 -0.55 8.24 8.06 3k5iA1 VAL 69 HA 0.02 0.19 0.69 -0.75 4.13 4.27 3k5iA1 VAL 69 HB 0.01 0.09 0.02 -0.04 2.12 2.20 3k5iA1 VAL 69 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 3k5iA1 VAL 69 HG23 0.02 0.00 -0.14 -0.04 0.95 0.79 3k5iA1 VAL 70 H 0.04 0.60 0.28 -0.55 8.24 8.61 3k5iA1 VAL 70 HA 0.04 0.19 1.16 -0.75 4.13 4.77 3k5iA1 VAL 70 HB 0.05 0.03 0.12 -0.04 2.12 2.27 3k5iA1 VAL 70 HG13 0.04 -0.04 -0.18 -0.04 0.97 0.75 3k5iA1 VAL 70 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.77 3k5iA1 THR 71 H 0.04 0.93 0.43 -0.55 8.28 9.14 3k5iA1 THR 71 HA 0.04 0.32 1.02 -0.75 4.39 5.02 3k5iA1 THR 71 HB 0.09 0.03 -0.06 -0.04 4.32 4.34 3k5iA1 THR 71 HG23 0.11 -0.03 -0.13 -0.04 1.22 1.13 3k5iA1 ALA 72 H -0.03 0.34 0.26 -0.55 8.40 8.42 3k5iA1 ALA 72 HA -0.08 0.02 1.03 -0.75 4.34 4.56 3k5iA1 ALA 72 HB3 -0.10 0.02 0.07 -0.04 1.41 1.37 3k5iA1 GLU 73 H -0.18 0.49 0.16 -0.55 8.60 8.52 3k5iA1 GLU 73 HA -0.20 0.18 0.77 -0.75 4.29 4.29 3k5iA1 GLU 73 HB2 -0.16 -0.19 -0.01 -0.04 2.09 1.70 3k5iA1 GLU 73 HB3 -0.13 0.10 -0.16 -0.04 1.99 1.75 3k5iA1 GLU 73 HG2 -0.14 0.07 -0.22 -0.04 2.34 2.01 3k5iA1 GLU 73 HG3 -0.21 0.29 -0.21 -0.04 2.34 2.17 3k5iA1 ILE 74 H -0.26 0.29 -0.02 -0.55 8.25 7.70 3k5iA1 ILE 74 HA -0.32 0.14 0.51 -0.75 4.18 3.76 3k5iA1 ILE 74 HB -0.47 0.03 -0.09 -0.04 1.89 1.31 3k5iA1 ILE 74 HG12 -0.26 -0.29 -0.09 -0.04 1.49 0.81 3k5iA1 ILE 74 HG13 -0.38 -0.04 0.16 -0.04 1.21 0.91 3k5iA1 ILE 74 HG23 -0.85 0.03 -0.11 -0.04 0.93 -0.04 3k5iA1 ILE 74 HD13 -0.32 0.02 -0.00 -0.04 0.88 0.54 3k5iA1 GLU 75 H -0.44 0.14 0.05 -0.55 8.60 7.81 3k5iA1 GLU 75 HA -0.23 0.34 1.06 -0.75 4.29 4.72 3k5iA1 GLU 75 HB2 -0.54 -0.02 0.04 -0.04 2.09 1.53 3k5iA1 GLU 75 HB3 -0.38 0.05 -0.04 -0.04 1.99 1.58 3k5iA1 GLU 75 HG2 -0.20 0.08 -0.11 -0.04 2.34 2.07 3k5iA1 GLU 75 HG3 -0.22 0.07 -0.03 -0.04 2.34 2.12 3k5iA1 HIS 76 H -0.24 0.01 -0.15 -0.55 8.41 7.48 3k5iA1 HIS 76 HA 0.10 0.22 0.73 -0.75 4.63 4.92 3k5iA1 HIS 76 HB2 0.20 -0.05 0.15 -0.04 3.26 3.52 3k5iA1 HIS 76 HB3 0.17 0.04 0.17 -0.04 3.20 3.53 3k5iA1 HIS 76 HD2 0.07 -0.03 -0.06 -0.04 6.97 6.91 3k5iA1 HIS 76 HE1 0.10 0.22 0.06 -0.04 7.75 8.08 3k5iA1 VAL 77 H 0.09 0.58 -0.30 -0.55 8.24 8.06 3k5iA1 VAL 77 HA 0.28 0.10 0.55 -0.75 4.13 4.31 3k5iA1 VAL 77 HB 0.15 0.06 0.05 -0.04 2.12 2.34 3k5iA1 VAL 77 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 3k5iA1 VAL 77 HG23 0.05 0.02 -0.29 -0.04 0.95 0.68 3k5iA1 ASP 78 H 0.11 0.55 0.21 -0.55 8.40 8.73 3k5iA1 ASP 78 HA 0.13 0.13 0.63 -0.75 4.63 4.77 3k5iA1 ASP 78 HB2 0.07 0.10 -0.06 -0.04 2.71 2.78 3k5iA1 ASP 78 HB3 0.06 0.04 0.03 -0.04 2.70 2.79 3k5iA1 THR 79 H 0.07 0.41 0.21 -0.55 8.28 8.42 3k5iA1 THR 79 HA 0.01 0.10 0.46 -0.75 4.39 4.20 3k5iA1 THR 79 HB 0.16 0.07 0.14 -0.04 4.32 4.65 3k5iA1 THR 79 HG23 0.06 0.07 -0.06 -0.04 1.22 1.25 3k5iA1 TYR 80 H 0.13 0.04 -0.36 -0.55 8.29 7.55 3k5iA1 TYR 80 HA -0.26 0.17 0.60 -0.75 4.56 4.31 3k5iA1 TYR 80 HB2 -0.06 -0.05 0.09 -0.04 3.06 3.00 3k5iA1 TYR 80 HB3 -0.10 0.07 0.02 -0.04 2.98 2.94 3k5iA1 TYR 80 HD2 -0.05 -0.03 0.02 -0.04 7.15 7.06 3k5iA1 TYR 80 HE2 0.03 0.04 -0.01 -0.04 6.85 6.87 3k5iA1 ALA 81 H 0.05 0.08 -0.08 -0.55 8.40 7.90 3k5iA1 ALA 81 HA -0.03 0.09 0.31 -0.75 4.34 3.96 3k5iA1 ALA 81 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 3k5iA1 LEU 82 H -0.08 0.22 -0.39 -0.55 8.37 7.58 3k5iA1 LEU 82 HA -0.06 0.11 0.33 -0.75 4.35 3.98 3k5iA1 LEU 82 HB2 -0.05 0.03 0.05 -0.04 1.64 1.63 3k5iA1 LEU 82 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 3k5iA1 LEU 82 HG 0.03 0.05 -0.08 -0.04 1.64 1.60 3k5iA1 LEU 82 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.87 3k5iA1 LEU 82 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 3k5iA1 GLU 83 H -0.64 0.35 -0.24 -0.55 8.60 7.53 3k5iA1 GLU 83 HA -1.33 0.01 0.47 -0.75 4.29 2.68 3k5iA1 GLU 83 HB2 -2.25 0.02 0.15 -0.04 2.09 -0.03 3k5iA1 GLU 83 HB3 -0.71 0.08 0.19 -0.04 1.99 1.51 3k5iA1 GLU 83 HG2 -0.38 0.02 -0.10 -0.04 2.34 1.84 3k5iA1 GLU 83 HG3 -0.72 -0.03 0.06 -0.04 2.34 1.61 3k5iA1 GLU 84 H -0.24 0.45 -0.28 -0.55 8.60 7.98 3k5iA1 GLU 84 HA -0.11 0.01 0.32 -0.75 4.29 3.75 3k5iA1 GLU 84 HB2 -0.09 0.03 0.20 -0.04 2.09 2.19 3k5iA1 GLU 84 HB3 -0.06 0.07 -0.10 -0.04 1.99 1.86 3k5iA1 GLU 84 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.23 3k5iA1 GLU 84 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.28 3k5iA1 VAL 85 H -0.10 0.35 -0.28 -0.55 8.24 7.66 3k5iA1 VAL 85 HA -0.02 0.19 0.98 -0.75 4.13 4.52 3k5iA1 VAL 85 HB -0.00 0.02 0.08 -0.04 2.12 2.17 3k5iA1 VAL 85 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 3k5iA1 VAL 85 HG23 -0.02 0.12 -0.07 -0.04 0.95 0.93 3k5iA1 ALA 86 H -0.06 0.31 -0.45 -0.55 8.40 7.65 3k5iA1 ALA 86 HA 0.08 0.10 0.40 -0.75 4.34 4.17 3k5iA1 ALA 86 HB3 0.12 -0.00 0.16 -0.04 1.41 1.64 3k5iA1 SER 87 H 0.01 0.11 -0.51 -0.55 8.46 7.52 3k5iA1 SER 87 HA 0.03 0.09 0.56 -0.75 4.49 4.42 3k5iA1 SER 87 HB2 0.01 0.03 -0.07 -0.04 3.95 3.88 3k5iA1 SER 87 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 3k5iA1 GLU 88 H 0.02 0.64 -0.15 -0.55 8.60 8.57 3k5iA1 GLU 88 HA 0.01 0.14 0.93 -0.75 4.29 4.62 3k5iA1 GLU 88 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 3k5iA1 GLU 88 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 3k5iA1 GLU 88 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 3k5iA1 GLU 88 HG3 0.01 0.06 -0.05 -0.04 2.34 2.31 3k5iA1 VAL 89 H 0.03 0.38 -0.01 -0.55 8.24 8.09 3k5iA1 VAL 89 HA 0.02 0.09 0.56 -0.75 4.13 4.05 3k5iA1 VAL 89 HB 0.02 0.26 -0.18 -0.04 2.12 2.18 3k5iA1 VAL 89 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.68 3k5iA1 VAL 89 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 3k5iA1 LYS 90 H 0.03 0.33 0.20 -0.55 8.42 8.43 3k5iA1 LYS 90 HA 0.05 0.10 0.69 -0.75 4.32 4.39 3k5iA1 LYS 90 HB2 0.02 0.11 0.23 -0.04 1.87 2.19 3k5iA1 LYS 90 HB3 0.03 -0.04 0.04 -0.04 1.79 1.77 3k5iA1 LYS 90 HG2 0.02 -0.05 0.06 -0.04 1.46 1.46 3k5iA1 LYS 90 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 3k5iA1 LYS 90 HD2 0.02 0.08 0.14 -0.04 1.69 1.89 3k5iA1 LYS 90 HD3 0.02 0.04 0.10 -0.04 1.68 1.80 3k5iA1 LYS 90 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 3k5iA1 LYS 90 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 3k5iA1 ILE 91 H 0.06 0.16 0.20 -0.55 8.25 8.11 3k5iA1 ILE 91 HA 0.06 0.26 1.20 -0.75 4.18 4.94 3k5iA1 ILE 91 HB 0.16 -0.18 0.11 -0.04 1.89 1.94 3k5iA1 ILE 91 HG12 0.09 0.02 -0.14 -0.04 1.49 1.41 3k5iA1 ILE 91 HG13 0.10 0.07 -0.59 -0.04 1.21 0.75 3k5iA1 ILE 91 HG23 0.11 0.09 -0.14 -0.04 0.93 0.95 3k5iA1 ILE 91 HD13 0.20 -0.05 -0.07 -0.04 0.88 0.92 3k5iA1 GLU 92 H 0.04 0.62 0.24 -0.55 8.60 8.95 3k5iA1 GLU 92 HA 0.01 -0.14 0.86 -0.75 4.29 4.27 3k5iA1 GLU 92 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 3k5iA1 GLU 92 HB3 -0.02 0.06 0.07 -0.04 1.99 2.06 3k5iA1 GLU 92 HG2 0.01 -0.10 -0.50 -0.04 2.34 1.71 3k5iA1 GLU 92 HG3 -0.00 0.11 -0.05 -0.04 2.34 2.35 3k5iA1 PRO 93 HA 0.02 -0.07 0.52 -0.51 4.44 4.40 3k5iA1 PRO 93 HB2 -0.01 0.05 0.11 -0.04 2.28 2.40 3k5iA1 PRO 93 HB3 -0.01 0.13 -0.04 -0.04 2.02 2.07 3k5iA1 PRO 93 HG2 -0.12 -0.07 0.01 -0.04 2.03 1.80 3k5iA1 PRO 93 HG3 -0.29 0.14 0.04 -0.04 2.03 1.89 3k5iA1 PRO 93 HD2 -0.03 -0.05 0.24 -0.04 3.68 3.80 3k5iA1 PRO 93 HD3 0.04 0.08 0.42 -0.04 3.65 4.15 3k5iA1 SER 94 H -0.01 0.18 0.10 -0.55 8.46 8.18 3k5iA1 SER 94 HA -0.04 0.23 0.35 -0.75 4.49 4.28 3k5iA1 SER 94 HB2 -0.33 -0.00 0.09 -0.04 3.95 3.67 3k5iA1 SER 94 HB3 -0.11 0.06 -0.02 -0.04 3.93 3.81 3k5iA1 TRP 95 H -0.02 0.23 0.15 -0.55 7.97 7.78 3k5iA1 TRP 95 HA -0.05 0.11 0.38 -0.75 4.62 4.30 3k5iA1 TRP 95 HB2 -0.07 -0.01 0.11 -0.04 3.23 3.21 3k5iA1 TRP 95 HB3 -0.03 0.08 0.03 -0.04 3.23 3.26 3k5iA1 TRP 95 HD1 -0.01 0.11 0.01 -0.04 7.22 7.28 3k5iA1 TRP 95 HE1 -0.01 0.08 0.06 -0.04 10.20 10.29 3k5iA1 TRP 95 HE3 -0.13 -0.08 -0.53 -0.04 7.59 6.81 3k5iA1 TRP 95 HZ2 -0.01 0.05 0.02 -0.04 7.44 7.46 3k5iA1 TRP 95 HZ3 -0.12 -0.01 -0.06 -0.04 7.13 6.90 3k5iA1 TRP 95 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 3k5iA1 GLN 96 H -1.20 0.10 -0.24 -0.55 8.47 6.58 3k5iA1 GLN 96 HA -0.33 0.08 0.47 -0.75 4.36 3.83 3k5iA1 GLN 96 HB2 -0.56 -0.00 0.05 -0.04 2.15 1.59 3k5iA1 GLN 96 HB3 -0.41 0.06 0.03 -0.04 2.02 1.66 3k5iA1 GLN 96 HG2 -0.69 0.06 0.02 -0.04 2.40 1.75 3k5iA1 GLN 96 HG3 -2.76 -0.01 0.01 -0.04 2.39 -0.42 3k5iA1 GLN 96 HE21 -0.33 0.04 0.03 -0.04 6.97 6.67 3k5iA1 GLN 96 HE22 -0.34 0.03 0.02 -0.04 7.69 7.35 3k5iA1 ALA 97 H -0.19 0.16 -0.23 -0.55 8.40 7.60 3k5iA1 ALA 97 HA 0.08 0.08 0.43 -0.75 4.34 4.17 3k5iA1 ALA 97 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 3k5iA1 ILE 98 H -0.07 0.47 -0.13 -0.55 8.25 7.98 3k5iA1 ILE 98 HA -0.13 -0.00 0.31 -0.75 4.18 3.61 3k5iA1 ILE 98 HB 0.04 0.04 0.11 -0.04 1.89 2.04 3k5iA1 ILE 98 HG12 -0.12 -0.01 -0.01 -0.04 1.49 1.31 3k5iA1 ILE 98 HG13 -0.05 0.18 -0.12 -0.04 1.21 1.18 3k5iA1 ILE 98 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 3k5iA1 ILE 98 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 3k5iA1 ARG 99 H 0.06 0.64 -0.11 -0.55 8.46 8.50 3k5iA1 ARG 99 HA 0.05 -0.05 0.35 -0.75 4.34 3.93 3k5iA1 ARG 99 HB2 0.18 0.08 0.16 -0.04 1.90 2.28 3k5iA1 ARG 99 HB3 0.08 0.09 0.05 -0.04 1.80 1.97 3k5iA1 ARG 99 HG2 0.09 0.01 -0.08 -0.04 1.67 1.64 3k5iA1 ARG 99 HG3 -0.01 -0.11 0.05 -0.04 1.67 1.56 3k5iA1 ARG 99 HD2 0.17 0.05 -0.03 -0.04 3.22 3.37 3k5iA1 ARG 99 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.18 3k5iA1 THR 100 H -0.01 0.61 -0.19 -0.55 8.28 8.15 3k5iA1 THR 100 HA 0.05 -0.04 0.41 -0.75 4.39 4.06 3k5iA1 THR 100 HB 0.09 0.08 0.17 -0.04 4.32 4.62 3k5iA1 THR 100 HG23 0.11 -0.03 -0.15 -0.04 1.22 1.11 3k5iA1 ILE 101 H -0.13 0.88 0.05 -0.55 8.25 8.51 3k5iA1 ILE 101 HA -0.06 0.01 0.36 -0.75 4.18 3.73 3k5iA1 ILE 101 HB -0.27 0.03 0.06 -0.04 1.89 1.67 3k5iA1 ILE 101 HG12 -0.49 -0.03 -0.03 -0.04 1.49 0.90 3k5iA1 ILE 101 HG13 -0.85 0.07 0.04 -0.04 1.21 0.43 3k5iA1 ILE 101 HG23 -0.18 -0.06 -0.04 -0.04 0.93 0.61 3k5iA1 ILE 101 HD13 -1.04 -0.03 -0.18 -0.04 0.88 -0.41 3k5iA1 GLN 102 H -0.02 0.73 -0.26 -0.55 8.47 8.37 3k5iA1 GLN 102 HA 0.02 -0.07 0.38 -0.75 4.36 3.94 3k5iA1 GLN 102 HB2 0.14 -0.20 0.09 -0.04 2.15 2.14 3k5iA1 GLN 102 HB3 -0.02 0.11 0.16 -0.04 2.02 2.23 3k5iA1 GLN 102 HG2 0.06 0.42 0.20 -0.04 2.40 3.04 3k5iA1 GLN 102 HG3 0.12 -0.10 -0.12 -0.04 2.39 2.25 3k5iA1 GLN 102 HE21 0.14 -0.11 0.09 -0.04 6.97 7.05 3k5iA1 GLN 102 HE22 0.14 0.03 0.06 -0.04 7.69 7.87 3k5iA1 ASN 103 H 0.07 0.63 -0.42 -0.55 8.53 8.27 3k5iA1 ASN 103 HA 0.13 0.24 0.92 -0.75 4.76 5.29 3k5iA1 ASN 103 HB2 0.11 0.04 0.05 -0.04 2.88 3.04 3k5iA1 ASN 103 HB3 0.10 0.05 0.24 -0.04 2.79 3.15 3k5iA1 ASN 103 HD21 0.10 -0.02 0.00 -0.04 7.03 7.06 3k5iA1 ASN 103 HD22 0.11 0.06 0.00 -0.04 7.74 7.87 3k5iA1 LYS 104 H 0.14 0.63 0.29 -0.55 8.42 8.92 3k5iA1 LYS 104 HA 0.06 0.12 0.47 -0.75 4.32 4.22 3k5iA1 LYS 104 HB2 0.21 0.13 0.24 -0.04 1.87 2.41 3k5iA1 LYS 104 HB3 0.20 -0.01 -0.03 -0.04 1.79 1.91 3k5iA1 LYS 104 HG2 0.11 -0.04 0.07 -0.04 1.46 1.56 3k5iA1 LYS 104 HG3 0.13 0.08 0.05 -0.04 1.46 1.68 3k5iA1 LYS 104 HD2 0.15 -0.01 -0.02 -0.04 1.69 1.78 3k5iA1 LYS 104 HD3 0.19 0.11 -0.01 -0.04 1.68 1.93 3k5iA1 LYS 104 HE2 0.15 0.04 -0.04 -0.04 2.99 3.10 3k5iA1 LYS 104 HE3 0.10 -0.05 -0.04 -0.04 2.99 2.96 3k5iA1 PHE 105 H 0.08 0.08 -0.09 -0.55 8.34 7.85 3k5iA1 PHE 105 HA -0.67 0.15 0.41 -0.75 4.62 3.75 3k5iA1 PHE 105 HB2 -0.49 0.03 0.02 -0.04 3.15 2.66 3k5iA1 PHE 105 HB3 -0.16 -0.05 0.04 -0.04 3.06 2.85 3k5iA1 PHE 105 HD2 -0.63 0.02 -0.13 -0.04 7.28 6.50 3k5iA1 PHE 105 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.23 3k5iA1 PHE 105 HZ 0.09 -0.02 -0.02 -0.04 7.32 7.33 3k5iA1 ASN 106 H 0.12 0.03 -0.22 -0.55 8.53 7.91 3k5iA1 ASN 106 HA 0.00 -0.01 0.44 -0.75 4.76 4.44 3k5iA1 ASN 106 HB2 0.10 0.19 0.20 -0.04 2.88 3.33 3k5iA1 ASN 106 HB3 0.09 0.03 0.05 -0.04 2.79 2.92 3k5iA1 ASN 106 HD21 0.13 -0.04 0.01 -0.04 7.03 7.10 3k5iA1 ASN 106 HD22 0.12 0.09 0.05 -0.04 7.74 7.96 3k5iA1 GLN 107 H 0.04 0.72 -0.08 -0.55 8.47 8.61 3k5iA1 GLN 107 HA 0.19 -0.01 0.27 -0.75 4.36 4.06 3k5iA1 GLN 107 HB2 0.04 0.23 0.10 -0.04 2.15 2.48 3k5iA1 GLN 107 HB3 0.04 0.05 0.17 -0.04 2.02 2.24 3k5iA1 GLN 107 HG2 0.13 -0.05 -0.23 -0.04 2.40 2.21 3k5iA1 GLN 107 HG3 0.05 -0.03 -0.01 -0.04 2.39 2.36 3k5iA1 GLN 107 HE21 0.02 -0.10 0.10 -0.04 6.97 6.94 3k5iA1 GLN 107 HE22 -0.00 0.28 0.13 -0.04 7.69 8.06 3k5iA1 LYS 108 H -0.05 0.46 -0.25 -0.55 8.42 8.03 3k5iA1 LYS 108 HA 0.03 0.00 0.31 -0.75 4.32 3.91 3k5iA1 LYS 108 HB2 -0.28 0.08 0.12 -0.04 1.87 1.75 3k5iA1 LYS 108 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 3k5iA1 LYS 108 HG2 -0.01 -0.11 0.07 -0.04 1.46 1.38 3k5iA1 LYS 108 HG3 -0.17 0.16 0.11 -0.04 1.46 1.52 3k5iA1 LYS 108 HD2 0.10 -0.03 -0.06 -0.04 1.69 1.67 3k5iA1 LYS 108 HD3 0.10 0.01 -0.07 -0.04 1.68 1.67 3k5iA1 LYS 108 HE2 0.11 -0.02 -0.11 -0.04 2.99 2.93 3k5iA1 LYS 108 HE3 0.05 -0.04 -0.09 -0.04 2.99 2.87 3k5iA1 GLU 109 H -0.19 0.47 -0.10 -0.55 8.60 8.24 3k5iA1 GLU 109 HA -0.07 0.02 0.41 -0.75 4.29 3.90 3k5iA1 GLU 109 HB2 -0.06 0.04 0.02 -0.04 2.09 2.05 3k5iA1 GLU 109 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.89 3k5iA1 GLU 109 HG2 -0.57 0.15 0.06 -0.04 2.34 1.94 3k5iA1 GLU 109 HG3 -0.40 -0.07 -0.05 -0.04 2.34 1.78 3k5iA1 HIS 110 H 0.11 0.52 -0.33 -0.55 8.41 8.17 3k5iA1 HIS 110 HA 0.02 -0.04 0.39 -0.75 4.63 4.26 3k5iA1 HIS 110 HB2 0.07 -0.06 0.11 -0.04 3.26 3.34 3k5iA1 HIS 110 HB3 0.12 0.17 0.18 -0.04 3.20 3.62 3k5iA1 HIS 110 HD2 -0.78 -0.00 -0.14 -0.04 6.97 6.00 3k5iA1 HIS 110 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.67 3k5iA1 LEU 111 H 0.08 0.52 -0.15 -0.55 8.37 8.28 3k5iA1 LEU 111 HA -0.12 0.07 0.43 -0.75 4.35 3.98 3k5iA1 LEU 111 HB2 0.04 0.18 0.08 -0.04 1.64 1.89 3k5iA1 LEU 111 HB3 0.02 -0.09 -0.12 -0.04 1.64 1.41 3k5iA1 LEU 111 HG 0.20 0.18 0.01 -0.04 1.64 2.00 3k5iA1 LEU 111 HD13 0.14 -0.04 -0.20 -0.04 0.93 0.79 3k5iA1 LEU 111 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3k5iA1 ARG 112 H -0.02 0.48 -0.21 -0.55 8.46 8.16 3k5iA1 ARG 112 HA -0.01 0.16 0.40 -0.75 4.34 4.14 3k5iA1 ARG 112 HB2 -0.04 0.13 0.13 -0.04 1.90 2.09 3k5iA1 ARG 112 HB3 -0.04 0.00 -0.09 -0.04 1.80 1.63 3k5iA1 ARG 112 HG2 -0.02 0.01 0.01 -0.04 1.67 1.62 3k5iA1 ARG 112 HG3 -0.00 0.09 -0.05 -0.04 1.67 1.66 3k5iA1 ARG 112 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.03 3k5iA1 ARG 112 HD3 -0.04 -0.05 -0.09 -0.04 3.22 3.00 3k5iA1 LYS 113 H -0.07 0.40 -0.38 -0.55 8.42 7.81 3k5iA1 LYS 113 HA -0.12 0.01 0.40 -0.75 4.32 3.86 3k5iA1 LYS 113 HB2 -0.22 0.19 -0.01 -0.04 1.87 1.79 3k5iA1 LYS 113 HB3 -0.28 -0.08 0.01 -0.04 1.79 1.40 3k5iA1 LYS 113 HG2 -0.08 -0.08 0.05 -0.04 1.46 1.31 3k5iA1 LYS 113 HG3 -0.11 0.24 0.16 -0.04 1.46 1.70 3k5iA1 LYS 113 HD2 -0.14 -0.04 0.03 -0.04 1.69 1.50 3k5iA1 LYS 113 HD3 -0.06 -0.07 0.01 -0.04 1.68 1.52 3k5iA1 LYS 113 HE2 -0.01 0.04 0.05 -0.04 2.99 3.03 3k5iA1 LYS 113 HE3 -0.09 0.01 0.02 -0.04 2.99 2.89 3k5iA1 TYR 114 H 0.01 0.26 -0.42 -0.55 8.29 7.59 3k5iA1 TYR 114 HA -0.12 0.09 0.63 -0.75 4.56 4.40 3k5iA1 TYR 114 HB2 -0.21 0.17 0.21 -0.04 3.06 3.19 3k5iA1 TYR 114 HB3 -0.14 -0.05 0.14 -0.04 2.98 2.88 3k5iA1 TYR 114 HD2 -0.35 0.10 0.04 -0.04 7.15 6.90 3k5iA1 TYR 114 HE2 -0.23 -0.03 -0.02 -0.04 6.85 6.53 3k5iA1 GLY 115 H -0.03 0.32 -0.61 -0.55 8.43 7.56 3k5iA1 GLY 115 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 3k5iA1 GLY 115 HA3 -0.00 0.10 0.63 -0.51 4.01 4.22 3k5iA1 ILE 116 H 0.03 0.22 -0.53 -0.55 8.25 7.41 3k5iA1 ILE 116 HA 0.01 0.05 0.34 -0.75 4.18 3.82 3k5iA1 ILE 116 HB 0.01 -0.04 -0.18 -0.04 1.89 1.64 3k5iA1 ILE 116 HG12 0.01 0.14 -0.03 -0.04 1.49 1.56 3k5iA1 ILE 116 HG13 -0.02 -0.09 -0.06 -0.04 1.21 1.00 3k5iA1 ILE 116 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 3k5iA1 ILE 116 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.65 3k5iA1 PRO 117 HA 0.02 0.06 0.52 -0.51 4.44 4.54 3k5iA1 PRO 117 HB2 0.04 -0.04 0.09 -0.04 2.28 2.34 3k5iA1 PRO 117 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 3k5iA1 PRO 117 HG2 0.02 -0.13 0.18 -0.04 2.03 2.06 3k5iA1 PRO 117 HG3 0.02 0.03 0.14 -0.04 2.03 2.17 3k5iA1 PRO 117 HD2 0.01 -0.00 0.19 -0.04 3.68 3.84 3k5iA1 PRO 117 HD3 0.01 0.21 0.18 -0.04 3.65 4.00 3k5iA1 MET 118 H 0.05 0.31 0.20 -0.55 8.47 8.48 3k5iA1 MET 118 HA 0.10 0.05 0.52 -0.75 4.52 4.44 3k5iA1 MET 118 HB2 0.11 0.02 -0.08 -0.04 2.15 2.16 3k5iA1 MET 118 HB3 0.06 0.05 -0.15 -0.04 2.03 1.95 3k5iA1 MET 118 HG2 0.03 -0.04 -0.05 -0.04 2.63 2.54 3k5iA1 MET 118 HG3 0.07 0.04 -0.19 -0.04 2.56 2.44 3k5iA1 MET 118 HE3 0.05 -0.02 -0.16 -0.04 2.10 1.93 3k5iA1 ALA 119 H 0.17 0.15 0.11 -0.55 8.40 8.28 3k5iA1 ALA 119 HA 0.09 -0.05 0.35 -0.75 4.34 3.98 3k5iA1 ALA 119 HB3 0.12 0.04 0.05 -0.04 1.41 1.58 3k5iA1 GLU 120 H 0.07 0.06 0.21 -0.55 8.60 8.39 3k5iA1 GLU 120 HA -0.07 0.09 0.52 -0.75 4.29 4.08 3k5iA1 GLU 120 HB2 0.03 -0.00 0.20 -0.04 2.09 2.28 3k5iA1 GLU 120 HB3 0.06 -0.08 0.14 -0.04 1.99 2.07 3k5iA1 GLU 120 HG2 0.04 0.00 -0.15 -0.04 2.34 2.19 3k5iA1 GLU 120 HG3 -0.03 0.00 0.14 -0.04 2.34 2.42 3k5iA1 HIS 121 H -0.23 0.24 0.28 -0.55 8.41 8.15 3k5iA1 HIS 121 HA 0.17 0.17 0.89 -0.75 4.63 5.10 3k5iA1 HIS 121 HB2 0.50 0.04 0.16 -0.04 3.26 3.93 3k5iA1 HIS 121 HB3 0.29 0.07 -0.24 -0.04 3.20 3.27 3k5iA1 HIS 121 HD2 0.10 0.18 -0.13 -0.04 6.97 7.07 3k5iA1 HIS 121 HE1 -0.40 -0.04 -0.08 -0.04 7.75 7.19 3k5iA1 ARG 122 H 0.44 0.45 0.27 -0.55 8.46 9.06 3k5iA1 ARG 122 HA 0.29 0.09 0.70 -0.75 4.34 4.66 3k5iA1 ARG 122 HB2 0.13 -0.07 0.05 -0.04 1.90 1.97 3k5iA1 ARG 122 HB3 0.12 0.06 0.07 -0.04 1.80 2.00 3k5iA1 ARG 122 HG2 0.12 0.01 -0.63 -0.04 1.67 1.12 3k5iA1 ARG 122 HG3 0.08 -0.03 -0.08 -0.04 1.67 1.60 3k5iA1 ARG 122 HD2 0.09 -0.07 0.11 -0.04 3.22 3.31 3k5iA1 ARG 122 HD3 0.10 0.19 0.25 -0.04 3.22 3.71 3k5iA1 GLU 123 H 0.21 0.11 0.15 -0.55 8.60 8.53 3k5iA1 GLU 123 HA -0.06 0.11 0.83 -0.75 4.29 4.41 3k5iA1 GLU 123 HB2 -1.26 0.03 0.11 -0.04 2.09 0.94 3k5iA1 GLU 123 HB3 -0.40 -0.02 0.13 -0.04 1.99 1.66 3k5iA1 GLU 123 HG2 -0.12 -0.08 -0.24 -0.04 2.34 1.86 3k5iA1 GLU 123 HG3 -0.31 0.08 -0.05 -0.04 2.34 2.03 3k5iA1 LEU 124 H -0.07 0.64 0.30 -0.55 8.37 8.70 3k5iA1 LEU 124 HA 0.01 0.13 0.93 -0.75 4.35 4.66 3k5iA1 LEU 124 HB2 -0.01 0.06 -0.00 -0.04 1.64 1.65 3k5iA1 LEU 124 HB3 -0.01 0.12 0.02 -0.04 1.64 1.73 3k5iA1 LEU 124 HG 0.01 -0.05 -0.09 -0.04 1.64 1.47 3k5iA1 LEU 124 HD13 0.02 0.01 -0.32 -0.04 0.93 0.60 3k5iA1 LEU 124 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 3k5iA1 VAL 125 H -0.00 0.15 0.06 -0.55 8.24 7.90 3k5iA1 VAL 125 HA -0.02 0.13 0.52 -0.75 4.13 4.00 3k5iA1 VAL 125 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 3k5iA1 VAL 125 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 3k5iA1 VAL 125 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 3k5iA1 GLU 126 H -0.00 0.20 -0.05 -0.55 8.60 8.20 3k5iA1 GLU 126 HA -0.01 0.24 0.71 -0.75 4.29 4.48 3k5iA1 GLU 126 HB2 -0.00 -0.08 0.06 -0.04 2.09 2.03 3k5iA1 GLU 126 HB3 -0.00 0.12 0.04 -0.04 1.99 2.11 3k5iA1 GLU 126 HG2 0.00 -0.10 -0.00 -0.04 2.34 2.20 3k5iA1 GLU 126 HG3 0.00 -0.13 -0.09 -0.04 2.34 2.08 3k5iA1 ASN 127 H -0.01 0.19 0.04 -0.55 8.53 8.20 3k5iA1 ASN 127 HA -0.01 0.25 1.11 -0.75 4.76 5.36 3k5iA1 ASN 127 HB2 -0.02 -0.01 0.14 -0.04 2.88 2.95 3k5iA1 ASN 127 HB3 -0.02 0.03 0.08 -0.04 2.79 2.84 3k5iA1 ASN 127 HD21 -0.01 0.11 0.03 -0.04 7.03 7.12 3k5iA1 ASN 127 HD22 -0.01 -0.08 0.00 -0.04 7.74 7.61 3k5iA1 THR 128 H -0.00 0.16 -0.29 -0.55 8.28 7.60 3k5iA1 THR 128 HA -0.00 0.27 0.72 -0.75 4.39 4.62 3k5iA1 THR 128 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 3k5iA1 THR 128 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 3k5iA1 PRO 129 HA 0.01 0.13 0.44 -0.51 4.44 4.52 3k5iA1 PRO 129 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 3k5iA1 PRO 129 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 3k5iA1 PRO 129 HG2 -0.00 0.09 0.06 -0.04 2.03 2.14 3k5iA1 PRO 129 HG3 -0.01 0.12 -0.02 -0.04 2.03 2.08 3k5iA1 PRO 129 HD2 0.00 0.08 0.23 -0.04 3.68 3.96 3k5iA1 PRO 129 HD3 -0.00 0.27 0.27 -0.04 3.65 4.14 3k5iA1 ALA 130 H 0.01 0.16 -0.06 -0.55 8.40 7.96 3k5iA1 ALA 130 HA 0.02 0.13 0.33 -0.75 4.34 4.07 3k5iA1 ALA 130 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3k5iA1 GLU 131 H 0.01 -0.02 -0.31 -0.55 8.60 7.74 3k5iA1 GLU 131 HA 0.02 0.08 0.33 -0.75 4.29 3.97 3k5iA1 GLU 131 HB2 0.01 -0.05 0.04 -0.04 2.09 2.06 3k5iA1 GLU 131 HB3 0.01 0.11 0.08 -0.04 1.99 2.14 3k5iA1 GLU 131 HG2 0.01 0.22 0.03 -0.04 2.34 2.56 3k5iA1 GLU 131 HG3 0.02 0.05 -0.32 -0.04 2.34 2.04 3k5iA1 LEU 132 H 0.02 0.50 -0.22 -0.55 8.37 8.13 3k5iA1 LEU 132 HA 0.03 0.05 0.35 -0.75 4.35 4.03 3k5iA1 LEU 132 HB2 0.02 0.12 0.08 -0.04 1.64 1.82 3k5iA1 LEU 132 HB3 0.04 -0.03 0.16 -0.04 1.64 1.76 3k5iA1 LEU 132 HG 0.09 -0.04 -0.15 -0.04 1.64 1.50 3k5iA1 LEU 132 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.83 3k5iA1 LEU 132 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3k5iA1 ALA 133 H 0.05 1.02 0.01 -0.55 8.40 8.93 3k5iA1 ALA 133 HA 0.15 -0.07 0.33 -0.75 4.34 3.99 3k5iA1 ALA 133 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 3k5iA1 LYS 134 H 0.04 0.47 -0.50 -0.55 8.42 7.88 3k5iA1 LYS 134 HA 0.04 -0.00 0.40 -0.75 4.32 4.00 3k5iA1 LYS 134 HB2 0.03 0.10 0.12 -0.04 1.87 2.07 3k5iA1 LYS 134 HB3 0.03 0.26 0.25 -0.04 1.79 2.29 3k5iA1 LYS 134 HG2 0.03 0.01 -0.19 -0.04 1.46 1.26 3k5iA1 LYS 134 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 3k5iA1 LYS 134 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 3k5iA1 LYS 134 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 3k5iA1 LYS 134 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 3k5iA1 LYS 134 HE3 0.03 0.02 -0.06 -0.04 2.99 2.95 3k5iA1 VAL 135 H 0.03 0.63 0.11 -0.55 8.24 8.46 3k5iA1 VAL 135 HA 0.03 0.01 0.32 -0.75 4.13 3.73 3k5iA1 VAL 135 HB 0.02 0.07 0.06 -0.04 2.12 2.23 3k5iA1 VAL 135 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 3k5iA1 VAL 135 HG23 0.04 0.12 0.02 -0.04 0.95 1.09 3k5iA1 GLY 136 H 0.02 0.69 -0.47 -0.55 8.43 8.12 3k5iA1 GLY 136 HA2 -0.35 0.04 0.23 -0.51 4.01 3.42 3k5iA1 GLY 136 HA3 -0.07 0.00 0.17 -0.51 4.01 3.59 3k5iA1 GLU 137 H 0.04 0.49 -0.10 -0.55 8.60 8.49 3k5iA1 GLU 137 HA 0.04 -0.01 0.46 -0.75 4.29 4.03 3k5iA1 GLU 137 HB2 0.04 -0.04 0.17 -0.04 2.09 2.21 3k5iA1 GLU 137 HB3 0.08 -0.09 0.11 -0.04 1.99 2.05 3k5iA1 GLU 137 HG2 0.05 0.22 0.33 -0.04 2.34 2.90 3k5iA1 GLU 137 HG3 0.04 0.04 0.02 -0.04 2.34 2.39 3k5iA1 GLN 138 H -0.01 0.33 -0.92 -0.55 8.47 7.32 3k5iA1 GLN 138 HA 0.02 0.09 0.80 -0.75 4.36 4.52 3k5iA1 GLN 138 HB2 0.02 0.21 0.19 -0.04 2.15 2.53 3k5iA1 GLN 138 HB3 0.03 -0.06 -0.01 -0.04 2.02 1.93 3k5iA1 GLN 138 HG2 0.03 -0.03 -0.08 -0.04 2.40 2.27 3k5iA1 GLN 138 HG3 0.02 0.24 -0.21 -0.04 2.39 2.40 3k5iA1 GLN 138 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 3k5iA1 GLN 138 HE22 0.03 -0.04 -0.22 -0.04 7.69 7.42 3k5iA1 LEU 139 H -0.04 0.44 0.10 -0.55 8.37 8.33 3k5iA1 LEU 139 HA 0.02 0.19 0.90 -0.75 4.35 4.71 3k5iA1 LEU 139 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 3k5iA1 LEU 139 HB3 0.05 -0.04 0.10 -0.04 1.64 1.70 3k5iA1 LEU 139 HG 0.03 -0.04 -0.26 -0.04 1.64 1.34 3k5iA1 LEU 139 HD13 0.04 0.00 -0.29 -0.04 0.93 0.64 3k5iA1 LEU 139 HD23 0.08 -0.00 -0.30 -0.04 0.89 0.63 3k5iA1 GLY 140 H -0.09 0.40 0.10 -0.55 8.43 8.29 3k5iA1 GLY 140 HA2 -0.08 -0.02 0.34 -0.51 4.01 3.75 3k5iA1 GLY 140 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89 3k5iA1 TYR 141 H 0.13 0.12 0.19 -0.55 8.29 8.18 3k5iA1 TYR 141 HA -0.00 0.14 0.78 -0.75 4.56 4.72 3k5iA1 TYR 141 HB2 -0.03 -0.05 0.07 -0.04 3.06 3.01 3k5iA1 TYR 141 HB3 -0.06 0.22 -0.04 -0.04 2.98 3.07 3k5iA1 TYR 141 HD2 0.01 0.04 -0.32 -0.04 7.15 6.84 3k5iA1 TYR 141 HE2 0.03 0.01 -0.26 -0.04 6.85 6.58 3k5iA1 PRO 142 HA 0.16 0.10 0.56 -0.51 4.44 4.75 3k5iA1 PRO 142 HB2 -0.35 -0.01 0.02 -0.04 2.28 1.90 3k5iA1 PRO 142 HB3 -0.31 -0.11 0.15 -0.04 2.02 1.71 3k5iA1 PRO 142 HG2 -2.01 -0.02 -0.21 -0.04 2.03 -0.24 3k5iA1 PRO 142 HG3 -1.37 -0.01 0.03 -0.04 2.03 0.64 3k5iA1 PRO 142 HD2 -0.45 0.07 -0.09 -0.04 3.68 3.18 3k5iA1 PRO 142 HD3 -0.40 0.07 0.42 -0.04 3.65 3.71 3k5iA1 LEU 143 H 0.13 0.51 0.44 -0.55 8.37 8.90 3k5iA1 LEU 143 HA 0.40 0.15 0.74 -0.75 4.35 4.88 3k5iA1 LEU 143 HB2 0.08 0.03 0.00 -0.04 1.64 1.71 3k5iA1 LEU 143 HB3 -0.01 0.36 -0.08 -0.04 1.64 1.86 3k5iA1 LEU 143 HG -0.05 -0.08 -0.11 -0.04 1.64 1.36 3k5iA1 LEU 143 HD13 0.11 -0.05 -0.32 -0.04 0.93 0.62 3k5iA1 LEU 143 HD23 -0.23 0.03 -0.21 -0.04 0.89 0.44 3k5iA1 MET 144 H 0.18 0.54 0.17 -0.55 8.47 8.81 3k5iA1 MET 144 HA 0.23 0.08 0.87 -0.75 4.52 4.95 3k5iA1 MET 144 HB2 -0.08 -0.03 -0.02 -0.04 2.15 1.97 3k5iA1 MET 144 HB3 -0.01 0.02 0.10 -0.04 2.03 2.10 3k5iA1 MET 144 HG2 -0.03 -0.01 -0.10 -0.04 2.63 2.44 3k5iA1 MET 144 HG3 0.00 0.08 -0.29 -0.04 2.56 2.31 3k5iA1 MET 144 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.97 3k5iA1 LEU 145 H 0.17 0.95 0.29 -0.55 8.37 9.23 3k5iA1 LEU 145 HA -0.02 0.08 0.82 -0.75 4.35 4.48 3k5iA1 LEU 145 HB2 0.13 -0.07 0.04 -0.04 1.64 1.70 3k5iA1 LEU 145 HB3 0.16 -0.01 0.09 -0.04 1.64 1.84 3k5iA1 LEU 145 HG -0.01 0.07 -0.25 -0.04 1.64 1.40 3k5iA1 LEU 145 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 3k5iA1 LEU 145 HD23 -0.05 -0.00 -0.25 -0.04 0.89 0.54 3k5iA1 LYS 146 H -0.25 0.59 0.38 -0.55 8.42 8.59 3k5iA1 LYS 146 HA -0.04 0.44 1.21 -0.75 4.32 5.18 3k5iA1 LYS 146 HB2 -0.72 -0.05 -0.08 -0.04 1.87 0.98 3k5iA1 LYS 146 HB3 -0.06 0.06 -0.06 -0.04 1.79 1.69 3k5iA1 LYS 146 HG2 -0.06 -0.02 -0.47 -0.04 1.46 0.86 3k5iA1 LYS 146 HG3 -0.27 0.07 -0.33 -0.04 1.46 0.89 3k5iA1 LYS 146 HD2 0.04 0.01 -0.16 -0.04 1.69 1.54 3k5iA1 LYS 146 HD3 0.06 0.01 -0.14 -0.04 1.68 1.57 3k5iA1 LYS 146 HE2 0.02 -0.07 -0.13 -0.04 2.99 2.78 3k5iA1 LYS 146 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 3k5iA1 SER 147 H 0.01 0.60 0.32 -0.55 8.46 8.86 3k5iA1 SER 147 HA 0.04 0.14 0.58 -0.75 4.49 4.50 3k5iA1 SER 147 HB2 0.01 0.04 0.16 -0.04 3.95 4.12 3k5iA1 SER 147 HB3 0.03 -0.10 0.13 -0.04 3.93 3.95 3k5iA1 LYS 148 H 0.11 0.74 0.37 -0.55 8.42 9.09 3k5iA1 LYS 148 HA 0.29 -0.01 0.55 -0.75 4.32 4.39 3k5iA1 LYS 148 HB2 0.09 0.07 0.16 -0.04 1.87 2.15 3k5iA1 LYS 148 HB3 0.12 -0.15 0.09 -0.04 1.79 1.80 3k5iA1 LYS 148 HG2 0.15 -0.08 -0.07 -0.04 1.46 1.42 3k5iA1 LYS 148 HG3 0.18 0.08 -0.25 -0.04 1.46 1.43 3k5iA1 LYS 148 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 3k5iA1 LYS 148 HD3 -0.00 -0.09 -0.02 -0.04 1.68 1.52 3k5iA1 LYS 148 HE2 -0.72 -0.01 -0.09 -0.04 2.99 2.13 3k5iA1 LYS 148 HE3 -0.24 0.09 -0.02 -0.04 2.99 2.78 3k5iA1 THR 149 H 0.07 0.17 0.10 -0.55 8.28 8.07 3k5iA1 THR 149 HA 0.12 0.46 1.36 -0.75 4.39 5.57 3k5iA1 THR 149 HB 0.07 -0.04 0.12 -0.04 4.32 4.42 3k5iA1 THR 149 HG23 0.09 -0.01 -0.05 -0.04 1.22 1.21 3k5iA1 MET 150 H -0.09 0.21 0.20 -0.55 8.47 8.24 3k5iA1 MET 150 HA -0.97 -0.04 0.33 -0.75 4.52 3.09 3k5iA1 MET 150 HB2 -0.08 0.21 -0.01 -0.04 2.15 2.24 3k5iA1 MET 150 HB3 -0.10 -0.03 0.19 -0.04 2.03 2.05 3k5iA1 MET 150 HG2 -0.01 -0.08 -0.17 -0.04 2.63 2.33 3k5iA1 MET 150 HG3 -0.01 0.04 -0.02 -0.04 2.56 2.53 3k5iA1 MET 150 HE3 0.06 0.00 0.07 -0.04 2.10 2.20 3k5iA1 ALA 151 H 0.00 0.15 -0.43 -0.55 8.40 7.58 3k5iA1 ALA 151 HA -0.08 0.20 0.84 -0.75 4.34 4.54 3k5iA1 ALA 151 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 3k5iA1 TYR 152 H -0.22 0.49 0.28 -0.55 8.29 8.29 3k5iA1 TYR 152 HA 0.07 0.09 0.56 -0.75 4.56 4.52 3k5iA1 TYR 152 HB2 0.04 -0.09 0.15 -0.04 3.06 3.12 3k5iA1 TYR 152 HB3 0.18 0.15 -0.11 -0.04 2.98 3.17 3k5iA1 TYR 152 HD2 0.08 -0.00 -0.24 -0.04 7.15 6.94 3k5iA1 TYR 152 HE2 0.06 0.01 -0.00 -0.04 6.85 6.88 3k5iA1 ASP 153 H 0.16 0.13 0.17 -0.55 8.40 8.31 3k5iA1 ASP 153 HA 0.05 0.01 0.41 -0.75 4.63 4.35 3k5iA1 ASP 153 HB2 -0.11 0.15 -0.12 -0.04 2.71 2.59 3k5iA1 ASP 153 HB3 0.02 0.14 0.28 -0.04 2.70 3.10 3k5iA1 GLY 154 H 0.02 0.03 -0.16 -0.55 8.43 7.77 3k5iA1 GLY 154 HA2 0.02 -0.05 0.30 -0.51 4.01 3.77 3k5iA1 GLY 154 HA3 0.01 0.19 0.30 -0.51 4.01 4.00 3k5iA1 ARG 155 H -0.11 0.36 -0.78 -0.55 8.46 7.38 3k5iA1 ARG 155 HA -0.05 0.16 0.51 -0.75 4.34 4.21 3k5iA1 ARG 155 HB2 -0.36 0.04 0.23 -0.04 1.90 1.77 3k5iA1 ARG 155 HB3 -0.18 -0.01 0.17 -0.04 1.80 1.74 3k5iA1 ARG 155 HG2 -0.11 -0.01 0.09 -0.04 1.67 1.60 3k5iA1 ARG 155 HG3 -0.14 0.19 0.10 -0.04 1.67 1.77 3k5iA1 ARG 155 HD2 -0.74 -0.02 0.07 -0.04 3.22 2.48 3k5iA1 ARG 155 HD3 -0.25 -0.03 0.06 -0.04 3.22 2.96 3k5iA1 GLY 156 H -0.02 -0.06 -0.41 -0.55 8.43 7.40 3k5iA1 GLY 156 HA2 0.00 0.27 0.74 -0.51 4.01 4.51 3k5iA1 GLY 156 HA3 0.00 -0.03 0.30 -0.51 4.01 3.77 3k5iA1 ASN 157 H 0.04 0.50 -0.11 -0.55 8.53 8.41 3k5iA1 ASN 157 HA 0.05 0.31 0.97 -0.75 4.76 5.34 3k5iA1 ASN 157 HB2 0.03 0.10 0.10 -0.04 2.88 3.08 3k5iA1 ASN 157 HB3 0.04 -0.07 -0.08 -0.04 2.79 2.64 3k5iA1 ASN 157 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 3k5iA1 ASN 157 HD22 0.03 -0.05 -0.07 -0.04 7.74 7.61 3k5iA1 PHE 158 H 0.15 0.50 0.18 -0.55 8.34 8.61 3k5iA1 PHE 158 HA 0.04 0.09 0.62 -0.75 4.62 4.62 3k5iA1 PHE 158 HB2 0.01 0.16 -0.29 -0.04 3.15 2.99 3k5iA1 PHE 158 HB3 0.02 -0.10 0.01 -0.04 3.06 2.95 3k5iA1 PHE 158 HD2 0.03 0.01 -0.27 -0.04 7.28 7.01 3k5iA1 PHE 158 HE2 0.02 -0.05 -0.04 -0.04 7.38 7.27 3k5iA1 PHE 158 HZ 0.01 -0.07 -0.08 -0.04 7.32 7.15 3k5iA1 ARG 159 H -0.22 0.16 0.09 -0.55 8.46 7.93 3k5iA1 ARG 159 HA 0.21 0.14 0.60 -0.75 4.34 4.54 3k5iA1 ARG 159 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 3k5iA1 ARG 159 HB3 -0.14 -0.02 0.10 -0.04 1.80 1.69 3k5iA1 ARG 159 HG2 -0.04 -0.07 -0.35 -0.04 1.67 1.16 3k5iA1 ARG 159 HG3 0.22 0.09 -0.03 -0.04 1.67 1.90 3k5iA1 ARG 159 HD2 0.39 0.01 -0.06 -0.04 3.22 3.52 3k5iA1 ARG 159 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 3k5iA1 VAL 160 H 0.20 0.85 0.44 -0.55 8.24 9.19 3k5iA1 VAL 160 HA 0.24 0.08 0.84 -0.75 4.13 4.54 3k5iA1 VAL 160 HB 0.22 0.01 0.14 -0.04 2.12 2.44 3k5iA1 VAL 160 HG13 0.28 -0.03 -0.12 -0.04 0.97 1.06 3k5iA1 VAL 160 HG23 0.25 0.05 -0.12 -0.04 0.95 1.08 3k5iA1 ASN 161 H 0.06 0.12 0.15 -0.55 8.53 8.32 3k5iA1 ASN 161 HA -0.02 0.15 0.90 -0.75 4.76 5.04 3k5iA1 ASN 161 HB2 -0.04 -0.04 0.08 -0.04 2.88 2.84 3k5iA1 ASN 161 HB3 -0.08 0.04 0.03 -0.04 2.79 2.74 3k5iA1 ASN 161 HD21 -0.08 0.03 -0.06 -0.04 7.03 6.88 3k5iA1 ASN 161 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 3k5iA1 SER 162 H -0.05 0.10 0.17 -0.55 8.46 8.13 3k5iA1 SER 162 HA -0.67 0.31 0.75 -0.75 4.49 4.12 3k5iA1 SER 162 HB2 -0.21 0.12 0.12 -0.04 3.95 3.93 3k5iA1 SER 162 HB3 -0.13 0.10 -0.15 -0.04 3.93 3.71 3k5iA1 GLN 163 H -0.50 0.28 0.14 -0.55 8.47 7.84 3k5iA1 GLN 163 HA -0.09 0.12 0.43 -0.75 4.36 4.06 3k5iA1 GLN 163 HB2 -0.15 0.10 0.09 -0.04 2.15 2.15 3k5iA1 GLN 163 HB3 -0.18 0.01 0.12 -0.04 2.02 1.93 3k5iA1 GLN 163 HG2 -0.03 0.00 -0.10 -0.04 2.40 2.23 3k5iA1 GLN 163 HG3 0.02 -0.02 0.10 -0.04 2.39 2.45 3k5iA1 GLN 163 HE21 0.02 0.04 -0.01 -0.04 6.97 6.97 3k5iA1 GLN 163 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.62 3k5iA1 ASP 164 H -0.14 0.01 -0.48 -0.55 8.40 7.24 3k5iA1 ASP 164 HA -0.03 0.22 0.63 -0.75 4.63 4.69 3k5iA1 ASP 164 HB2 -0.06 -0.04 0.02 -0.04 2.71 2.58 3k5iA1 ASP 164 HB3 -0.03 0.06 0.00 -0.04 2.70 2.70 3k5iA1 ASP 165 H -0.02 0.29 -0.28 -0.55 8.40 7.84 3k5iA1 ASP 165 HA 0.05 0.16 0.63 -0.75 4.63 4.72 3k5iA1 ASP 165 HB2 0.11 0.10 0.12 -0.04 2.71 3.00 3k5iA1 ASP 165 HB3 0.22 0.06 0.13 -0.04 2.70 3.07 3k5iA1 ILE 166 H 0.02 0.16 -0.35 -0.55 8.25 7.53 3k5iA1 ILE 166 HA 0.02 0.00 0.33 -0.75 4.18 3.78 3k5iA1 ILE 166 HB 0.02 0.16 0.09 -0.04 1.89 2.12 3k5iA1 ILE 166 HG12 0.11 -0.00 -0.04 -0.04 1.49 1.52 3k5iA1 ILE 166 HG13 0.08 -0.04 0.06 -0.04 1.21 1.27 3k5iA1 ILE 166 HG23 0.02 0.00 -0.05 -0.04 0.93 0.85 3k5iA1 ILE 166 HD13 0.14 0.00 -0.05 -0.04 0.88 0.94 3k5iA1 PRO 167 HA -0.04 0.08 0.48 -0.51 4.44 4.44 3k5iA1 PRO 167 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.21 3k5iA1 PRO 167 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3k5iA1 PRO 167 HG2 -0.01 0.11 0.02 -0.04 2.03 2.11 3k5iA1 PRO 167 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 3k5iA1 PRO 167 HD2 -0.01 0.15 -0.20 -0.04 3.68 3.59 3k5iA1 PRO 167 HD3 -0.01 0.09 -0.05 -0.04 3.65 3.64 3k5iA1 GLU 168 H -0.03 0.27 -0.14 -0.55 8.60 8.15 3k5iA1 GLU 168 HA -0.08 0.05 0.47 -0.75 4.29 3.97 3k5iA1 GLU 168 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 3k5iA1 GLU 168 HB3 0.04 0.13 0.22 -0.04 1.99 2.34 3k5iA1 GLU 168 HG2 0.17 0.03 -0.15 -0.04 2.34 2.34 3k5iA1 GLU 168 HG3 0.09 -0.00 0.03 -0.04 2.34 2.41 3k5iA1 ALA 169 H -0.21 0.50 -0.15 -0.55 8.40 7.99 3k5iA1 ALA 169 HA -1.90 0.05 0.24 -0.75 4.34 1.98 3k5iA1 ALA 169 HB3 -0.12 0.01 -0.10 -0.04 1.41 1.15 3k5iA1 LEU 170 H -0.16 0.47 -0.24 -0.55 8.37 7.89 3k5iA1 LEU 170 HA -0.11 0.04 0.24 -0.75 4.35 3.77 3k5iA1 LEU 170 HB2 -0.07 0.01 0.10 -0.04 1.64 1.64 3k5iA1 LEU 170 HB3 -0.06 -0.00 -0.03 -0.04 1.64 1.51 3k5iA1 LEU 170 HG -0.05 0.13 -0.01 -0.04 1.64 1.67 3k5iA1 LEU 170 HD13 -0.02 0.01 -0.30 -0.04 0.93 0.58 3k5iA1 LEU 170 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 3k5iA1 GLU 171 H -0.12 0.70 -0.09 -0.55 8.60 8.54 3k5iA1 GLU 171 HA -0.06 -0.08 0.37 -0.75 4.29 3.77 3k5iA1 GLU 171 HB2 -0.07 0.04 0.18 -0.04 2.09 2.20 3k5iA1 GLU 171 HB3 -0.10 0.08 0.22 -0.04 1.99 2.15 3k5iA1 GLU 171 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.22 3k5iA1 GLU 171 HG3 -0.04 0.02 -0.08 -0.04 2.34 2.21 3k5iA1 ALA 172 H -0.25 0.82 -0.16 -0.55 8.40 8.26 3k5iA1 ALA 172 HA -0.06 -0.07 0.31 -0.75 4.34 3.77 3k5iA1 ALA 172 HB3 -0.27 -0.02 0.06 -0.04 1.41 1.15 3k5iA1 LEU 173 H -0.15 0.46 -0.33 -0.55 8.37 7.80 3k5iA1 LEU 173 HA -0.02 0.12 0.67 -0.75 4.35 4.36 3k5iA1 LEU 173 HB2 -0.08 0.05 -0.04 -0.04 1.64 1.53 3k5iA1 LEU 173 HB3 -0.03 -0.10 0.06 -0.04 1.64 1.53 3k5iA1 LEU 173 HG -0.03 0.01 -0.26 -0.04 1.64 1.32 3k5iA1 LEU 173 HD13 0.02 -0.02 -0.38 -0.04 0.93 0.51 3k5iA1 LEU 173 HD23 0.03 0.02 -0.22 -0.04 0.89 0.68 3k5iA1 LYS 174 H -0.05 0.51 -0.34 -0.55 8.42 7.98 3k5iA1 LYS 174 HA -0.04 -0.06 0.41 -0.75 4.32 3.88 3k5iA1 LYS 174 HB2 -0.03 0.26 0.18 -0.04 1.87 2.24 3k5iA1 LYS 174 HB3 -0.02 -0.10 -0.15 -0.04 1.79 1.48 3k5iA1 LYS 174 HG2 -0.03 -0.15 0.08 -0.04 1.46 1.32 3k5iA1 LYS 174 HG3 -0.04 0.01 0.16 -0.04 1.46 1.55 3k5iA1 LYS 174 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 3k5iA1 LYS 174 HD3 -0.02 -0.09 0.01 -0.04 1.68 1.54 3k5iA1 LYS 174 HE2 -0.02 0.06 0.03 -0.04 2.99 3.01 3k5iA1 LYS 174 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 3k5iA1 ASP 175 H -0.02 0.04 0.18 -0.55 8.40 8.05 3k5iA1 ASP 175 HA -0.01 -0.06 0.37 -0.75 4.63 4.18 3k5iA1 ASP 175 HB2 -0.01 0.13 -0.30 -0.04 2.71 2.49 3k5iA1 ASP 175 HB3 -0.01 -0.03 0.28 -0.04 2.70 2.90 3k5iA1 ARG 176 H -0.01 0.24 -0.16 -0.55 8.46 7.98 3k5iA1 ARG 176 HA 0.00 0.09 0.76 -0.75 4.34 4.44 3k5iA1 ARG 176 HB2 -0.01 0.06 -0.03 -0.04 1.90 1.89 3k5iA1 ARG 176 HB3 0.00 -0.08 0.13 -0.04 1.80 1.81 3k5iA1 ARG 176 HG2 -0.01 -0.07 -0.08 -0.04 1.67 1.47 3k5iA1 ARG 176 HG3 -0.01 0.49 -0.43 -0.04 1.67 1.68 3k5iA1 ARG 176 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3k5iA1 ARG 176 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3k5iA1 PRO 177 HA -0.01 0.11 0.62 -0.51 4.44 4.65 3k5iA1 PRO 177 HB2 0.01 0.01 0.08 -0.04 2.28 2.33 3k5iA1 PRO 177 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 3k5iA1 PRO 177 HG2 0.05 -0.22 0.28 -0.04 2.03 2.09 3k5iA1 PRO 177 HG3 0.03 0.07 0.14 -0.04 2.03 2.23 3k5iA1 PRO 177 HD2 0.02 0.11 0.31 -0.04 3.68 4.08 3k5iA1 PRO 177 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 3k5iA1 LEU 178 H -0.01 0.22 0.24 -0.55 8.37 8.28 3k5iA1 LEU 178 HA 0.06 0.25 1.18 -0.75 4.35 5.08 3k5iA1 LEU 178 HB2 -0.01 -0.09 -0.11 -0.04 1.64 1.39 3k5iA1 LEU 178 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.61 3k5iA1 LEU 178 HG -0.01 0.10 -0.15 -0.04 1.64 1.53 3k5iA1 LEU 178 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3k5iA1 LEU 178 HD23 -0.01 0.08 -0.49 -0.04 0.89 0.43 3k5iA1 TYR 179 H -0.10 0.80 0.42 -0.55 8.29 8.87 3k5iA1 TYR 179 HA -0.05 0.06 0.75 -0.75 4.56 4.56 3k5iA1 TYR 179 HB2 0.00 0.05 -0.04 -0.04 3.06 3.04 3k5iA1 TYR 179 HB3 -0.29 -0.05 -0.14 -0.04 2.98 2.47 3k5iA1 TYR 179 HD2 0.07 0.00 -0.21 -0.04 7.15 6.97 3k5iA1 TYR 179 HE2 0.06 0.04 -0.26 -0.04 6.85 6.65 3k5iA1 ALA 180 H 0.15 0.48 0.31 -0.55 8.40 8.79 3k5iA1 ALA 180 HA -0.13 0.23 1.07 -0.75 4.34 4.76 3k5iA1 ALA 180 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.34 3k5iA1 GLU 181 H 0.02 0.43 0.27 -0.55 8.60 8.76 3k5iA1 GLU 181 HA 0.23 0.30 1.15 -0.75 4.29 5.22 3k5iA1 GLU 181 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 3k5iA1 GLU 181 HB3 0.07 0.03 -0.04 -0.04 1.99 2.01 3k5iA1 GLU 181 HG2 0.32 0.18 -0.13 -0.04 2.34 2.66 3k5iA1 GLU 181 HG3 0.53 -0.06 -0.25 -0.04 2.34 2.52 3k5iA1 LYS 182 H 0.13 0.95 0.28 -0.55 8.42 9.23 3k5iA1 LYS 182 HA 0.11 0.12 0.49 -0.75 4.32 4.29 3k5iA1 LYS 182 HB2 0.08 0.00 0.14 -0.04 1.87 2.05 3k5iA1 LYS 182 HB3 0.09 -0.10 0.22 -0.04 1.79 1.96 3k5iA1 LYS 182 HG2 0.12 0.08 -0.15 -0.04 1.46 1.47 3k5iA1 LYS 182 HG3 0.16 0.04 0.12 -0.04 1.46 1.73 3k5iA1 LYS 182 HD2 0.07 -0.09 0.08 -0.04 1.69 1.71 3k5iA1 LYS 182 HD3 0.10 -0.06 0.04 -0.04 1.68 1.72 3k5iA1 LYS 182 HE2 0.11 0.04 0.05 -0.04 2.99 3.15 3k5iA1 LYS 182 HE3 0.07 0.03 0.14 -0.04 2.99 3.19 3k5iA1 TRP 183 H 0.29 0.28 0.20 -0.55 7.97 8.19 3k5iA1 TRP 183 HA -0.13 -0.04 0.27 -0.75 4.62 3.96 3k5iA1 TRP 183 HB2 -0.13 0.30 0.05 -0.04 3.23 3.40 3k5iA1 TRP 183 HB3 -0.28 -0.06 -0.10 -0.04 3.23 2.75 3k5iA1 TRP 183 HD1 -2.80 -0.07 -0.38 -0.04 7.22 3.94 3k5iA1 TRP 183 HE1 -0.61 -0.00 -0.07 -0.04 10.20 9.47 3k5iA1 TRP 183 HE3 -0.10 0.04 -0.27 -0.04 7.59 7.22 3k5iA1 TRP 183 HZ2 -0.16 -0.01 -0.04 -0.04 7.44 7.19 3k5iA1 TRP 183 HZ3 -0.04 -0.01 -0.37 -0.04 7.13 6.67 3k5iA1 TRP 183 HH2 -0.06 -0.06 -0.08 -0.04 7.19 6.96 3k5iA1 ALA 184 H -1.61 0.13 0.07 -0.55 8.40 6.45 3k5iA1 ALA 184 HA -0.23 0.19 0.86 -0.75 4.34 4.41 3k5iA1 ALA 184 HB3 -0.78 0.01 0.04 -0.04 1.41 0.63 3k5iA1 TYR 185 H 0.18 0.22 -0.04 -0.55 8.29 8.10 3k5iA1 TYR 185 HA -0.13 0.17 0.71 -0.75 4.56 4.56 3k5iA1 TYR 185 HB2 0.04 -0.04 0.19 -0.04 3.06 3.20 3k5iA1 TYR 185 HB3 0.01 0.02 0.09 -0.04 2.98 3.06 3k5iA1 TYR 185 HD2 0.11 0.02 -0.05 -0.04 7.15 7.19 3k5iA1 TYR 185 HE2 0.02 0.04 -0.04 -0.04 6.85 6.82 3k5iA1 PHE 186 H -0.83 0.35 0.04 -0.55 8.34 7.34 3k5iA1 PHE 186 HA 0.03 0.13 0.63 -0.75 4.62 4.66 3k5iA1 PHE 186 HB2 0.09 0.15 0.15 -0.04 3.15 3.49 3k5iA1 PHE 186 HB3 -0.04 -0.08 -0.03 -0.04 3.06 2.86 3k5iA1 PHE 186 HD2 -0.45 -0.04 -0.16 -0.04 7.28 6.60 3k5iA1 PHE 186 HE2 -0.26 -0.02 -0.00 -0.04 7.38 7.05 3k5iA1 PHE 186 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.18 3k5iA1 LYS 187 H 0.17 0.71 0.33 -0.55 8.42 9.08 3k5iA1 LYS 187 HA 0.07 0.13 0.65 -0.75 4.32 4.42 3k5iA1 LYS 187 HB2 0.07 0.01 -0.09 -0.04 1.87 1.82 3k5iA1 LYS 187 HB3 0.06 -0.01 0.09 -0.04 1.79 1.89 3k5iA1 LYS 187 HG2 0.07 -0.15 -0.39 -0.04 1.46 0.95 3k5iA1 LYS 187 HG3 0.10 0.06 -0.31 -0.04 1.46 1.27 3k5iA1 LYS 187 HD2 0.05 -0.03 -0.11 -0.04 1.69 1.56 3k5iA1 LYS 187 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 3k5iA1 LYS 187 HE2 0.04 -0.19 0.22 -0.04 2.99 3.02 3k5iA1 LYS 187 HE3 0.05 0.36 0.12 -0.04 2.99 3.48 3k5iA1 MET 188 H 0.28 0.23 0.11 -0.55 8.47 8.54 3k5iA1 MET 188 HA 0.24 0.12 0.29 -0.75 4.52 4.42 3k5iA1 MET 188 HB2 0.07 -0.05 0.26 -0.04 2.15 2.39 3k5iA1 MET 188 HB3 0.08 0.24 0.27 -0.04 2.03 2.58 3k5iA1 MET 188 HG2 0.06 0.01 -0.17 -0.04 2.63 2.49 3k5iA1 MET 188 HG3 0.06 -0.08 -0.23 -0.04 2.56 2.27 3k5iA1 MET 188 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.05 3k5iA1 GLU 189 H 0.06 0.32 0.29 -0.55 8.60 8.73 3k5iA1 GLU 189 HA -0.03 0.19 1.19 -0.75 4.29 4.88 3k5iA1 GLU 189 HB2 -0.07 0.12 0.15 -0.04 2.09 2.26 3k5iA1 GLU 189 HB3 -0.14 0.02 -0.02 -0.04 1.99 1.81 3k5iA1 GLU 189 HG2 -0.27 0.07 0.04 -0.04 2.34 2.14 3k5iA1 GLU 189 HG3 -0.64 -0.06 -0.22 -0.04 2.34 1.38 3k5iA1 LEU 190 H -0.09 0.92 0.41 -0.55 8.37 9.06 3k5iA1 LEU 190 HA -0.03 0.28 1.25 -0.75 4.35 5.09 3k5iA1 LEU 190 HB2 -0.04 -0.04 -0.08 -0.04 1.64 1.43 3k5iA1 LEU 190 HB3 -0.02 0.06 0.07 -0.04 1.64 1.71 3k5iA1 LEU 190 HG 0.01 -0.21 -0.75 -0.04 1.64 0.65 3k5iA1 LEU 190 HD13 0.01 -0.00 -0.27 -0.04 0.93 0.63 3k5iA1 LEU 190 HD23 0.01 0.02 -0.16 -0.04 0.89 0.71 3k5iA1 ALA 191 H -0.03 0.51 0.36 -0.55 8.40 8.69 3k5iA1 ALA 191 HA -0.10 0.55 1.05 -0.75 4.34 5.08 3k5iA1 ALA 191 HB3 -0.07 -0.04 -0.11 -0.04 1.41 1.15 3k5iA1 VAL 192 H -0.08 0.47 0.32 -0.55 8.24 8.40 3k5iA1 VAL 192 HA 0.02 0.24 0.86 -0.75 4.13 4.50 3k5iA1 VAL 192 HB -0.02 -0.04 0.02 -0.04 2.12 2.04 3k5iA1 VAL 192 HG13 0.03 0.08 -0.24 -0.04 0.97 0.80 3k5iA1 VAL 192 HG23 -0.00 -0.02 -0.25 -0.04 0.95 0.64 3k5iA1 ILE 193 H 0.09 0.24 0.05 -0.55 8.25 8.08 3k5iA1 ILE 193 HA -0.01 0.15 0.84 -0.75 4.18 4.41 3k5iA1 ILE 193 HB 0.09 -0.01 0.16 -0.04 1.89 2.08 3k5iA1 ILE 193 HG12 -0.11 0.05 -0.13 -0.04 1.49 1.26 3k5iA1 ILE 193 HG13 -0.24 -0.06 -0.05 -0.04 1.21 0.82 3k5iA1 ILE 193 HG23 0.06 0.00 -0.26 -0.04 0.93 0.69 3k5iA1 ILE 193 HD13 -0.07 -0.03 -0.20 -0.04 0.88 0.54 3k5iA1 VAL 194 H 0.08 0.66 0.32 -0.55 8.24 8.74 3k5iA1 VAL 194 HA 0.05 0.15 0.93 -0.75 4.13 4.51 3k5iA1 VAL 194 HB 0.03 -0.05 0.02 -0.04 2.12 2.08 3k5iA1 VAL 194 HG13 -0.05 0.06 -0.12 -0.04 0.97 0.82 3k5iA1 VAL 194 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 3k5iA1 VAL 195 H 0.02 0.63 0.03 -0.55 8.24 8.37 3k5iA1 VAL 195 HA 0.13 0.21 0.94 -0.75 4.13 4.66 3k5iA1 VAL 195 HB -0.02 -0.10 -0.05 -0.04 2.12 1.91 3k5iA1 VAL 195 HG13 0.03 0.00 -0.37 -0.04 0.97 0.59 3k5iA1 VAL 195 HG23 0.09 0.00 -0.38 -0.04 0.95 0.61 3k5iA1 LYS 196 H 0.15 0.69 0.15 -0.55 8.42 8.85 3k5iA1 LYS 196 HA -0.02 0.14 0.87 -0.75 4.32 4.56 3k5iA1 LYS 196 HB2 0.13 0.03 0.05 -0.04 1.87 2.05 3k5iA1 LYS 196 HB3 0.08 0.10 0.20 -0.04 1.79 2.14 3k5iA1 LYS 196 HG2 -0.08 -0.03 0.04 -0.04 1.46 1.34 3k5iA1 LYS 196 HG3 -0.26 -0.06 -0.11 -0.04 1.46 0.99 3k5iA1 LYS 196 HD2 -0.02 0.23 0.00 -0.04 1.69 1.87 3k5iA1 LYS 196 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 3k5iA1 LYS 196 HE2 -0.07 -0.10 0.02 -0.04 2.99 2.80 3k5iA1 LYS 196 HE3 -0.13 -0.12 -0.06 -0.04 2.99 2.65 3k5iA1 THR 197 H -0.02 0.70 0.35 -0.55 8.28 8.76 3k5iA1 THR 197 HA -0.01 0.32 1.37 -0.75 4.39 5.32 3k5iA1 THR 197 HB -0.02 -0.09 0.18 -0.04 4.32 4.35 3k5iA1 THR 197 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.97 3k5iA1 LYS 198 H -0.01 0.21 0.16 -0.55 8.42 8.22 3k5iA1 LYS 198 HA -0.01 0.08 0.33 -0.75 4.32 3.96 3k5iA1 LYS 198 HB2 -0.01 0.01 -0.05 -0.04 1.87 1.79 3k5iA1 LYS 198 HB3 -0.01 0.05 0.12 -0.04 1.79 1.92 3k5iA1 LYS 198 HG2 -0.01 0.05 0.14 -0.04 1.46 1.59 3k5iA1 LYS 198 HG3 -0.01 -0.19 0.06 -0.04 1.46 1.27 3k5iA1 LYS 198 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 3k5iA1 LYS 198 HD3 -0.00 0.06 0.04 -0.04 1.68 1.73 3k5iA1 LYS 198 HE2 -0.00 0.18 -0.09 -0.04 2.99 3.04 3k5iA1 LYS 198 HE3 -0.01 -0.11 -0.11 -0.04 2.99 2.72 3k5iA1 ASP 199 H -0.02 -0.01 -0.22 -0.55 8.40 7.61 3k5iA1 ASP 199 HA -0.02 0.34 1.07 -0.75 4.63 5.27 3k5iA1 ASP 199 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.77 3k5iA1 ASP 199 HB3 -0.01 0.04 -0.10 -0.04 2.70 2.59 3k5iA1 GLU 200 H -0.02 0.13 -0.15 -0.55 8.60 8.01 3k5iA1 GLU 200 HA -0.03 0.25 0.89 -0.75 4.29 4.64 3k5iA1 GLU 200 HB2 -0.03 -0.11 -0.33 -0.04 2.09 1.58 3k5iA1 GLU 200 HB3 -0.03 -0.01 -0.24 -0.04 1.99 1.67 3k5iA1 GLU 200 HG2 -0.04 0.01 -0.12 -0.04 2.34 2.15 3k5iA1 GLU 200 HG3 -0.03 0.04 0.10 -0.04 2.34 2.41 3k5iA1 VAL 201 H -0.04 0.24 0.12 -0.55 8.24 8.01 3k5iA1 VAL 201 HA -0.04 0.30 1.17 -0.75 4.13 4.81 3k5iA1 VAL 201 HB -0.05 -0.05 0.14 -0.04 2.12 2.12 3k5iA1 VAL 201 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 3k5iA1 VAL 201 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 3k5iA1 LEU 202 H -0.04 0.62 0.26 -0.55 8.37 8.66 3k5iA1 LEU 202 HA -0.07 0.16 0.79 -0.75 4.35 4.47 3k5iA1 LEU 202 HB2 -0.08 -0.01 0.01 -0.04 1.64 1.52 3k5iA1 LEU 202 HB3 -0.13 -0.01 0.10 -0.04 1.64 1.56 3k5iA1 LEU 202 HG -0.05 -0.05 -0.31 -0.04 1.64 1.19 3k5iA1 LEU 202 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 3k5iA1 LEU 202 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.72 3k5iA1 SER 203 H -0.14 0.29 0.19 -0.55 8.46 8.25 3k5iA1 SER 203 HA 0.01 0.10 0.57 -0.75 4.49 4.42 3k5iA1 SER 203 HB2 0.02 0.03 0.02 -0.04 3.95 3.98 3k5iA1 SER 203 HB3 -0.02 0.11 -0.14 -0.04 3.93 3.84 3k5iA1 TYR 204 H 0.23 0.46 0.27 -0.55 8.29 8.70 3k5iA1 TYR 204 HA 0.04 0.28 0.79 -0.75 4.56 4.91 3k5iA1 TYR 204 HB2 0.06 -0.14 0.14 -0.04 3.06 3.08 3k5iA1 TYR 204 HB3 0.14 0.06 0.14 -0.04 2.98 3.29 3k5iA1 TYR 204 HD2 0.01 0.14 -0.02 -0.04 7.15 7.24 3k5iA1 TYR 204 HE2 -0.05 0.08 -0.09 -0.04 6.85 6.75 3k5iA1 PRO 205 HA 0.06 0.05 0.43 -0.51 4.44 4.48 3k5iA1 PRO 205 HB2 0.07 -0.00 0.03 -0.04 2.28 2.33 3k5iA1 PRO 205 HB3 0.05 -0.00 0.16 -0.04 2.02 2.18 3k5iA1 PRO 205 HG2 0.12 -0.01 0.13 -0.04 2.03 2.22 3k5iA1 PRO 205 HG3 0.08 0.04 0.12 -0.04 2.03 2.22 3k5iA1 PRO 205 HD2 0.34 0.06 0.19 -0.04 3.68 4.23 3k5iA1 PRO 205 HD3 0.18 0.37 0.30 -0.04 3.65 4.46 3k5iA1 THR 206 H 0.03 0.07 0.20 -0.55 8.28 8.03 3k5iA1 THR 206 HA 0.02 0.20 0.63 -0.75 4.39 4.48 3k5iA1 THR 206 HB 0.01 -0.09 0.16 -0.04 4.32 4.36 3k5iA1 THR 206 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.07 3k5iA1 VAL 207 H -0.00 0.54 0.42 -0.55 8.24 8.65 3k5iA1 VAL 207 HA -0.05 0.09 0.97 -0.75 4.13 4.38 3k5iA1 VAL 207 HB -0.11 0.06 0.04 -0.04 2.12 2.07 3k5iA1 VAL 207 HG13 -0.29 0.02 -0.11 -0.04 0.97 0.55 3k5iA1 VAL 207 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 3k5iA1 GLU 208 H 0.03 0.51 0.32 -0.55 8.60 8.92 3k5iA1 GLU 208 HA 0.02 0.27 0.95 -0.75 4.29 4.78 3k5iA1 GLU 208 HB2 0.01 -0.08 0.18 -0.04 2.09 2.16 3k5iA1 GLU 208 HB3 0.12 -0.02 0.35 -0.04 1.99 2.41 3k5iA1 GLU 208 HG2 0.13 -0.04 -0.39 -0.04 2.34 2.00 3k5iA1 GLU 208 HG3 0.02 0.09 0.05 -0.04 2.34 2.46 3k5iA1 THR 209 H 0.03 0.63 0.30 -0.55 8.28 8.69 3k5iA1 THR 209 HA 0.08 0.30 1.25 -0.75 4.39 5.28 3k5iA1 THR 209 HB 0.02 -0.02 -0.05 -0.04 4.32 4.23 3k5iA1 THR 209 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.92 3k5iA1 VAL 210 H 0.07 0.67 0.37 -0.55 8.24 8.80 3k5iA1 VAL 210 HA 0.09 0.20 1.08 -0.75 4.13 4.75 3k5iA1 VAL 210 HB 0.13 -0.11 0.14 -0.04 2.12 2.23 3k5iA1 VAL 210 HG13 0.11 0.03 -0.07 -0.04 0.97 0.99 3k5iA1 VAL 210 HG23 0.19 0.02 -0.19 -0.04 0.95 0.93 3k5iA1 GLN 211 H 0.09 0.23 0.14 -0.55 8.47 8.38 3k5iA1 GLN 211 HA 0.05 0.27 0.99 -0.75 4.36 4.90 3k5iA1 GLN 211 HB2 0.04 -0.00 -0.06 -0.04 2.15 2.09 3k5iA1 GLN 211 HB3 0.05 -0.08 -0.32 -0.04 2.02 1.63 3k5iA1 GLN 211 HG2 0.00 0.03 -0.33 -0.04 2.40 2.06 3k5iA1 GLN 211 HG3 0.02 -0.02 -0.84 -0.04 2.39 1.51 3k5iA1 GLN 211 HE21 -0.02 0.02 -0.42 -0.04 6.97 6.51 3k5iA1 GLN 211 HE22 -0.05 0.05 -0.19 -0.04 7.69 7.46 3k5iA1 GLU 212 H 0.05 0.78 0.21 -0.55 8.60 9.10 3k5iA1 GLU 212 HA 0.08 0.11 0.79 -0.75 4.29 4.51 3k5iA1 GLU 212 HB2 0.04 0.04 -0.04 -0.04 2.09 2.10 3k5iA1 GLU 212 HB3 0.06 0.05 0.09 -0.04 1.99 2.15 3k5iA1 GLU 212 HG2 0.06 -0.00 -0.20 -0.04 2.34 2.15 3k5iA1 GLU 212 HG3 0.05 0.01 -0.06 -0.04 2.34 2.30 3k5iA1 ASP 213 H 0.06 0.18 0.13 -0.55 8.40 8.22 3k5iA1 ASP 213 HA 0.02 0.03 0.31 -0.75 4.63 4.24 3k5iA1 ASP 213 HB2 0.02 0.23 0.18 -0.04 2.71 3.10 3k5iA1 ASP 213 HB3 0.00 0.05 0.23 -0.04 2.70 2.95 3k5iA1 SER 214 H 0.06 0.02 -0.30 -0.55 8.46 7.69 3k5iA1 SER 214 HA 0.04 -0.03 0.15 -0.75 4.49 3.90 3k5iA1 SER 214 HB2 0.02 0.16 -0.60 -0.04 3.95 3.49 3k5iA1 SER 214 HB3 0.02 -0.07 0.20 -0.04 3.93 4.04 3k5iA1 ILE 215 H 0.03 0.41 -0.62 -0.55 8.25 7.53 3k5iA1 ILE 215 HA 0.02 0.09 0.95 -0.75 4.18 4.49 3k5iA1 ILE 215 HB 0.03 0.07 -0.02 -0.04 1.89 1.92 3k5iA1 ILE 215 HG12 0.01 0.09 -0.29 -0.04 1.49 1.27 3k5iA1 ILE 215 HG13 0.02 0.10 -0.27 -0.04 1.21 1.02 3k5iA1 ILE 215 HG23 0.03 0.05 -0.03 -0.04 0.93 0.94 3k5iA1 ILE 215 HD13 0.02 0.03 0.05 -0.04 0.88 0.93 3k5iA1 CYS 216 H 0.01 0.06 0.09 -0.55 8.50 8.11 3k5iA1 CYS 216 HA 0.02 0.04 0.36 -0.75 4.58 4.24 3k5iA1 CYS 216 HB2 -0.02 -0.05 -0.02 -0.04 2.97 2.84 3k5iA1 CYS 216 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.89 3k5iA1 LYS 217 H 0.03 0.58 0.43 -0.55 8.42 8.90 3k5iA1 LYS 217 HA 0.03 0.15 1.01 -0.75 4.32 4.75 3k5iA1 LYS 217 HB2 0.04 0.01 -0.07 -0.04 1.87 1.81 3k5iA1 LYS 217 HB3 0.05 0.04 0.12 -0.04 1.79 1.96 3k5iA1 LYS 217 HG2 0.04 -0.03 -0.16 -0.04 1.46 1.27 3k5iA1 LYS 217 HG3 0.03 0.03 0.03 -0.04 1.46 1.52 3k5iA1 LYS 217 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 3k5iA1 LYS 217 HD3 0.06 -0.03 -0.11 -0.04 1.68 1.55 3k5iA1 LYS 217 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 3k5iA1 LYS 217 HE3 0.04 0.04 -0.05 -0.04 2.99 2.98 3k5iA1 LEU 218 H 0.04 0.28 0.42 -0.55 8.37 8.56 3k5iA1 LEU 218 HA -0.05 0.44 1.39 -0.75 4.35 5.37 3k5iA1 LEU 218 HB2 0.12 -0.11 0.04 -0.04 1.64 1.65 3k5iA1 LEU 218 HB3 -0.27 0.05 -0.02 -0.04 1.64 1.36 3k5iA1 LEU 218 HG 0.03 -0.08 -0.24 -0.04 1.64 1.31 3k5iA1 LEU 218 HD13 0.15 -0.00 -0.06 -0.04 0.93 0.98 3k5iA1 LEU 218 HD23 -0.11 0.05 0.00 -0.04 0.89 0.79 3k5iA1 VAL 219 H -0.18 0.76 0.44 -0.55 8.24 8.70 3k5iA1 VAL 219 HA 0.00 0.24 0.94 -0.75 4.13 4.56 3k5iA1 VAL 219 HB -0.04 -0.07 0.08 -0.04 2.12 2.05 3k5iA1 VAL 219 HG13 -0.04 0.04 -0.15 -0.04 0.97 0.78 3k5iA1 VAL 219 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.64 3k5iA1 TYR 220 H 0.15 0.59 0.32 -0.55 8.29 8.80 3k5iA1 TYR 220 HA -0.06 0.26 1.01 -0.75 4.56 5.03 3k5iA1 TYR 220 HB2 -0.04 -0.15 0.21 -0.04 3.06 3.05 3k5iA1 TYR 220 HB3 -0.04 0.08 0.05 -0.04 2.98 3.02 3k5iA1 TYR 220 HD2 -0.01 0.07 -0.06 -0.04 7.15 7.11 3k5iA1 TYR 220 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 3k5iA1 ALA 221 H -0.11 0.77 0.30 -0.55 8.40 8.82 3k5iA1 ALA 221 HA -0.21 -0.01 0.99 -0.75 4.34 4.36 3k5iA1 ALA 221 HB3 -0.92 -0.00 -0.10 -0.04 1.41 0.35 3k5iA1 PRO 222 HA -0.11 0.13 0.43 -0.51 4.44 4.38 3k5iA1 PRO 222 HB2 -0.01 0.06 0.10 -0.04 2.28 2.40 3k5iA1 PRO 222 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.09 3k5iA1 PRO 222 HG2 -0.00 0.03 -0.08 -0.04 2.03 1.94 3k5iA1 PRO 222 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3k5iA1 PRO 222 HD2 -0.00 -0.02 -0.01 -0.04 3.68 3.61 3k5iA1 PRO 222 HD3 -0.00 0.15 0.43 -0.04 3.65 4.18 3k5iA1 ALA 223 H -0.02 0.51 0.24 -0.55 8.40 8.59 3k5iA1 ALA 223 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 3k5iA1 ALA 223 HB3 -0.00 -0.01 -0.21 -0.04 1.41 1.15 3k5iA1 ARG 224 H -0.04 0.09 0.16 -0.55 8.46 8.12 3k5iA1 ARG 224 HA -0.02 0.09 0.59 -0.75 4.34 4.25 3k5iA1 ARG 224 HB2 -0.14 0.00 0.08 -0.04 1.90 1.81 3k5iA1 ARG 224 HB3 -0.07 -0.01 -0.02 -0.04 1.80 1.67 3k5iA1 ARG 224 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.59 3k5iA1 ARG 224 HG3 -0.03 0.05 0.03 -0.04 1.67 1.68 3k5iA1 ARG 224 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.01 3k5iA1 ARG 224 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3k5iA1 ASN 225 H -0.01 0.12 0.13 -0.55 8.53 8.22 3k5iA1 ASN 225 HA -0.01 -0.02 0.31 -0.75 4.76 4.29 3k5iA1 ASN 225 HB2 -0.03 0.24 -0.32 -0.04 2.88 2.73 3k5iA1 ASN 225 HB3 -0.01 -0.01 0.28 -0.04 2.79 3.01 3k5iA1 ASN 225 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 3k5iA1 ASN 225 HD22 -0.03 0.05 -0.07 -0.04 7.74 7.64 3k5iA1 VAL 226 H -0.00 0.27 -0.12 -0.55 8.24 7.84 3k5iA1 VAL 226 HA 0.01 0.13 0.77 -0.75 4.13 4.29 3k5iA1 VAL 226 HB -0.00 0.06 -0.16 -0.04 2.12 1.98 3k5iA1 VAL 226 HG13 0.01 0.00 -0.14 -0.04 0.97 0.79 3k5iA1 VAL 226 HG23 0.00 0.08 -0.42 -0.04 0.95 0.58 3k5iA1 SER 227 H 0.01 0.17 0.12 -0.55 8.46 8.21 3k5iA1 SER 227 HA 0.00 0.17 0.49 -0.75 4.49 4.40 3k5iA1 SER 227 HB2 0.00 -0.14 0.09 -0.04 3.95 3.87 3k5iA1 SER 227 HB3 0.00 0.17 0.13 -0.04 3.93 4.19 3k5iA1 ASP 228 H 0.00 0.24 0.19 -0.55 8.40 8.29 3k5iA1 ASP 228 HA 0.00 0.12 0.37 -0.75 4.63 4.37 3k5iA1 ASP 228 HB2 0.00 0.02 -0.02 -0.04 2.71 2.68 3k5iA1 ASP 228 HB3 0.00 0.07 0.10 -0.04 2.70 2.84 3k5iA1 ALA 229 H 0.00 -0.04 -0.55 -0.55 8.40 7.26 3k5iA1 ALA 229 HA 0.00 0.16 0.47 -0.75 4.34 4.22 3k5iA1 ALA 229 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 3k5iA1 ILE 230 H 0.01 0.13 -0.17 -0.55 8.25 7.66 3k5iA1 ILE 230 HA 0.01 0.15 0.57 -0.75 4.18 4.15 3k5iA1 ILE 230 HB 0.01 -0.05 0.16 -0.04 1.89 1.97 3k5iA1 ILE 230 HG12 0.02 0.18 0.04 -0.04 1.49 1.68 3k5iA1 ILE 230 HG13 0.01 -0.08 -0.06 -0.04 1.21 1.04 3k5iA1 ILE 230 HG23 0.02 0.02 -0.11 -0.04 0.93 0.81 3k5iA1 ILE 230 HD13 0.02 -0.02 0.06 -0.04 0.88 0.90 3k5iA1 ASN 231 H 0.00 0.58 -0.06 -0.55 8.53 8.52 3k5iA1 ASN 231 HA 0.00 -0.00 0.20 -0.75 4.76 4.20 3k5iA1 ASN 231 HB2 0.00 0.03 0.05 -0.04 2.88 2.93 3k5iA1 ASN 231 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 3k5iA1 ASN 231 HD21 0.00 0.10 -0.07 -0.04 7.03 7.01 3k5iA1 ASN 231 HD22 0.00 -0.05 -0.07 -0.04 7.74 7.58 3k5iA1 GLN 232 H 0.00 0.24 -0.82 -0.55 8.47 7.34 3k5iA1 GLN 232 HA -0.00 0.05 0.71 -0.75 4.36 4.36 3k5iA1 GLN 232 HB2 -0.00 0.08 0.08 -0.04 2.15 2.27 3k5iA1 GLN 232 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 3k5iA1 GLN 232 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 3k5iA1 GLN 232 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 3k5iA1 GLN 232 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 3k5iA1 GLN 232 HE22 -0.00 0.03 -0.09 -0.04 7.69 7.59 3k5iA1 LYS 233 H 0.00 0.48 -0.00 -0.55 8.42 8.35 3k5iA1 LYS 233 HA -0.00 0.03 0.40 -0.75 4.32 3.99 3k5iA1 LYS 233 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 3k5iA1 LYS 233 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 3k5iA1 LYS 233 HG2 -0.00 -0.03 0.11 -0.04 1.46 1.50 3k5iA1 LYS 233 HG3 0.00 0.01 0.05 -0.04 1.46 1.49 3k5iA1 LYS 233 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3k5iA1 LYS 233 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.48 3k5iA1 LYS 233 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 3k5iA1 LYS 233 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3k5iA1 ALA 234 H -0.00 0.60 -0.31 -0.55 8.40 8.14 3k5iA1 ALA 234 HA -0.01 -0.01 0.29 -0.75 4.34 3.85 3k5iA1 ALA 234 HB3 -0.01 0.07 -0.04 -0.04 1.41 1.40 3k5iA1 GLN 235 H -0.01 0.57 -0.10 -0.55 8.47 8.39 3k5iA1 GLN 235 HA -0.01 -0.01 0.40 -0.75 4.36 3.98 3k5iA1 GLN 235 HB2 -0.01 0.10 0.15 -0.04 2.15 2.35 3k5iA1 GLN 235 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 3k5iA1 GLN 235 HG2 0.00 -0.00 0.09 -0.04 2.40 2.44 3k5iA1 GLN 235 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.27 3k5iA1 GLN 235 HE21 0.04 0.53 -0.02 -0.04 6.97 7.48 3k5iA1 GLN 235 HE22 0.02 -0.16 -0.02 -0.04 7.69 7.48 3k5iA1 GLU 236 H -0.01 0.55 -0.17 -0.55 8.60 8.42 3k5iA1 GLU 236 HA -0.02 0.02 0.38 -0.75 4.29 3.92 3k5iA1 GLU 236 HB2 -0.01 0.11 0.18 -0.04 2.09 2.33 3k5iA1 GLU 236 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 3k5iA1 GLU 236 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 3k5iA1 GLU 236 HG3 -0.01 0.08 0.06 -0.04 2.34 2.43 3k5iA1 LEU 237 H -0.02 0.61 -0.12 -0.55 8.37 8.30 3k5iA1 LEU 237 HA -0.02 0.03 0.32 -0.75 4.35 3.92 3k5iA1 LEU 237 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 3k5iA1 LEU 237 HB3 -0.02 0.15 0.17 -0.04 1.64 1.90 3k5iA1 LEU 237 HG -0.03 -0.03 -0.35 -0.04 1.64 1.19 3k5iA1 LEU 237 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3k5iA1 LEU 237 HD23 -0.02 -0.02 -0.26 -0.04 0.89 0.56 3k5iA1 ALA 238 H -0.03 0.61 -0.25 -0.55 8.40 8.18 3k5iA1 ALA 238 HA -0.04 -0.03 0.31 -0.75 4.34 3.83 3k5iA1 ALA 238 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3k5iA1 ARG 239 H -0.04 0.52 -0.21 -0.55 8.46 8.18 3k5iA1 ARG 239 HA -0.08 0.02 0.45 -0.75 4.34 3.97 3k5iA1 ARG 239 HB2 -0.05 0.08 0.10 -0.04 1.90 1.99 3k5iA1 ARG 239 HB3 -0.06 -0.05 0.00 -0.04 1.80 1.66 3k5iA1 ARG 239 HG2 -0.05 -0.07 -0.04 -0.04 1.67 1.48 3k5iA1 ARG 239 HG3 -0.03 0.37 0.05 -0.04 1.67 2.01 3k5iA1 ARG 239 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 3k5iA1 ARG 239 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 3k5iA1 LYS 240 H -0.05 0.56 -0.29 -0.55 8.42 8.08 3k5iA1 LYS 240 HA -0.08 0.03 0.43 -0.75 4.32 3.94 3k5iA1 LYS 240 HB2 -0.04 0.18 0.13 -0.04 1.87 2.10 3k5iA1 LYS 240 HB3 -0.04 0.07 0.03 -0.04 1.79 1.81 3k5iA1 LYS 240 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.40 3k5iA1 LYS 240 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.33 3k5iA1 LYS 240 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.53 3k5iA1 LYS 240 HD3 -0.02 -0.02 -0.14 -0.04 1.68 1.46 3k5iA1 LYS 240 HE2 0.09 0.26 0.11 -0.04 2.99 3.42 3k5iA1 LYS 240 HE3 0.07 -0.10 0.02 -0.04 2.99 2.93 3k5iA1 ALA 241 H -0.06 0.40 -0.16 -0.55 8.40 8.03 3k5iA1 ALA 241 HA -0.09 0.06 0.36 -0.75 4.34 3.92 3k5iA1 ALA 241 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 3k5iA1 VAL 242 H -0.11 0.36 -0.34 -0.55 8.24 7.60 3k5iA1 VAL 242 HA -0.17 0.02 0.31 -0.75 4.13 3.54 3k5iA1 VAL 242 HB -0.23 0.08 0.10 -0.04 2.12 2.03 3k5iA1 VAL 242 HG13 -0.81 -0.01 -0.24 -0.04 0.97 -0.14 3k5iA1 VAL 242 HG23 -0.20 0.01 -0.05 -0.04 0.95 0.67 3k5iA1 ALA 243 H -0.18 0.56 -0.18 -0.55 8.40 8.05 3k5iA1 ALA 243 HA -0.17 0.04 0.38 -0.75 4.34 3.83 3k5iA1 ALA 243 HB3 -0.13 0.00 0.12 -0.04 1.41 1.37 3k5iA1 ALA 244 H -0.36 0.25 -1.00 -0.55 8.40 6.75 3k5iA1 ALA 244 HA -0.88 -0.01 0.35 -0.75 4.34 3.05 3k5iA1 ALA 244 HB3 -0.94 0.06 0.05 -0.04 1.41 0.53 3k5iA1 PHE 245 H -0.16 0.78 -0.37 -0.55 8.34 8.04 3k5iA1 PHE 245 HA -0.08 0.08 1.02 -0.75 4.62 4.89 3k5iA1 PHE 245 HB2 -0.08 0.10 0.03 -0.04 3.15 3.16 3k5iA1 PHE 245 HB3 0.07 -0.06 0.04 -0.04 3.06 3.07 3k5iA1 PHE 245 HD2 -0.11 -0.00 -0.00 -0.04 7.28 7.13 3k5iA1 PHE 245 HE2 -0.12 -0.06 -0.06 -0.04 7.38 7.10 3k5iA1 PHE 245 HZ 0.11 -0.00 -0.05 -0.04 7.32 7.33 3k5iA1 ASP 246 H 0.09 0.02 0.17 -0.55 8.40 8.13 3k5iA1 ASP 246 HA -0.01 0.19 0.61 -0.75 4.63 4.66 3k5iA1 ASP 246 HB2 -0.07 -0.16 0.02 -0.04 2.71 2.46 3k5iA1 ASP 246 HB3 -0.05 0.02 0.11 -0.04 2.70 2.73 3k5iA1 GLY 247 H 0.02 0.18 0.13 -0.55 8.43 8.21 3k5iA1 GLY 247 HA2 0.03 0.00 0.44 -0.51 4.01 3.97 3k5iA1 GLY 247 HA3 0.10 0.03 0.86 -0.51 4.01 4.49 3k5iA1 LYS 248 H 0.03 0.10 0.22 -0.55 8.42 8.22 3k5iA1 LYS 248 HA 0.05 0.24 0.60 -0.75 4.32 4.46 3k5iA1 LYS 248 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.79 3k5iA1 LYS 248 HB3 -0.03 0.09 -0.18 -0.04 1.79 1.63 3k5iA1 LYS 248 HG2 0.00 0.07 -0.36 -0.04 1.46 1.13 3k5iA1 LYS 248 HG3 0.00 -0.10 -0.20 -0.04 1.46 1.12 3k5iA1 LYS 248 HD2 -0.02 0.13 0.09 -0.04 1.69 1.86 3k5iA1 LYS 248 HD3 -0.01 -0.09 -0.10 -0.04 1.68 1.44 3k5iA1 LYS 248 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.86 3k5iA1 LYS 248 HE3 -0.01 0.14 0.04 -0.04 2.99 3.12 3k5iA1 GLY 249 H 0.05 0.56 0.23 -0.55 8.43 8.72 3k5iA1 GLY 249 HA2 -0.28 -0.01 0.25 -0.51 4.01 3.46 3k5iA1 GLY 249 HA3 0.03 0.25 0.82 -0.51 4.01 4.60 3k5iA1 VAL 250 H 0.78 0.10 0.09 -0.55 8.24 8.65 3k5iA1 VAL 250 HA 0.18 0.28 0.85 -0.75 4.13 4.69 3k5iA1 VAL 250 HB 0.10 -0.08 0.00 -0.04 2.12 2.10 3k5iA1 VAL 250 HG13 -0.07 -0.00 -0.51 -0.04 0.97 0.34 3k5iA1 VAL 250 HG23 0.10 0.02 -0.11 -0.04 0.95 0.92 3k5iA1 PHE 251 H 0.25 0.79 0.33 -0.55 8.34 9.15 3k5iA1 PHE 251 HA -0.07 0.20 0.92 -0.75 4.62 4.92 3k5iA1 PHE 251 HB2 -0.03 -0.02 0.06 -0.04 3.15 3.12 3k5iA1 PHE 251 HB3 -0.06 -0.03 -0.13 -0.04 3.06 2.81 3k5iA1 PHE 251 HD2 -0.05 0.03 -0.30 -0.04 7.28 6.91 3k5iA1 PHE 251 HE2 -0.10 0.01 -0.31 -0.04 7.38 6.94 3k5iA1 PHE 251 HZ -0.02 0.04 -0.28 -0.04 7.32 7.02 3k5iA1 GLY 252 H -0.05 0.70 0.37 -0.55 8.43 8.89 3k5iA1 GLY 252 HA2 -0.16 0.11 0.90 -0.51 4.01 4.35 3k5iA1 GLY 252 HA3 -0.32 -0.09 0.29 -0.51 4.01 3.37 3k5iA1 VAL 253 H -0.16 0.55 0.28 -0.55 8.24 8.36 3k5iA1 VAL 253 HA -0.14 0.25 1.28 -0.75 4.13 4.78 3k5iA1 VAL 253 HB -0.06 0.01 0.17 -0.04 2.12 2.20 3k5iA1 VAL 253 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.74 3k5iA1 VAL 253 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 3k5iA1 GLU 254 H -0.17 0.81 0.41 -0.55 8.60 9.10 3k5iA1 GLU 254 HA -0.19 0.26 1.05 -0.75 4.29 4.66 3k5iA1 GLU 254 HB2 -0.17 0.05 0.22 -0.04 2.09 2.15 3k5iA1 GLU 254 HB3 -0.25 0.00 0.01 -0.04 1.99 1.70 3k5iA1 GLU 254 HG2 -0.09 0.02 -0.08 -0.04 2.34 2.14 3k5iA1 GLU 254 HG3 -0.26 -0.07 -0.26 -0.04 2.34 1.71 3k5iA1 MET 255 H -0.21 1.03 0.49 -0.55 8.47 9.23 3k5iA1 MET 255 HA -0.35 0.11 1.10 -0.75 4.52 4.62 3k5iA1 MET 255 HB2 -0.09 -0.14 -0.04 -0.04 2.15 1.84 3k5iA1 MET 255 HB3 -0.07 0.14 0.12 -0.04 2.03 2.17 3k5iA1 MET 255 HG2 -0.09 0.05 -0.17 -0.04 2.63 2.38 3k5iA1 MET 255 HG3 -0.13 -0.16 -0.72 -0.04 2.56 1.51 3k5iA1 MET 255 HE3 -0.06 -0.01 -0.25 -0.04 2.10 1.74 3k5iA1 PHE 256 H -0.06 0.55 0.27 -0.55 8.34 8.54 3k5iA1 PHE 256 HA -0.13 0.19 1.26 -0.75 4.62 5.19 3k5iA1 PHE 256 HB2 0.03 -0.05 -0.08 -0.04 3.15 3.01 3k5iA1 PHE 256 HB3 0.10 0.01 0.01 -0.04 3.06 3.13 3k5iA1 PHE 256 HD2 -0.41 -0.00 -0.11 -0.04 7.28 6.71 3k5iA1 PHE 256 HE2 -0.24 0.03 -0.05 -0.04 7.38 7.08 3k5iA1 PHE 256 HZ -0.13 0.04 -0.04 -0.04 7.32 7.14 3k5iA1 LEU 257 H 0.22 0.81 0.38 -0.55 8.37 9.24 3k5iA1 LEU 257 HA 0.10 0.22 0.86 -0.75 4.35 4.77 3k5iA1 LEU 257 HB2 0.07 -0.02 -0.13 -0.04 1.64 1.52 3k5iA1 LEU 257 HB3 0.11 -0.12 0.06 -0.04 1.64 1.66 3k5iA1 LEU 257 HG 0.07 0.11 -0.14 -0.04 1.64 1.64 3k5iA1 LEU 257 HD13 0.04 0.02 -0.10 -0.04 0.93 0.85 3k5iA1 LEU 257 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3k5iA1 LEU 258 H 0.10 0.66 0.22 -0.55 8.37 8.80 3k5iA1 LEU 258 HA 0.12 0.22 0.82 -0.75 4.35 4.75 3k5iA1 LEU 258 HB2 0.07 -0.03 0.09 -0.04 1.64 1.72 3k5iA1 LEU 258 HB3 0.08 -0.04 0.12 -0.04 1.64 1.76 3k5iA1 LEU 258 HG 0.14 0.07 -0.25 -0.04 1.64 1.56 3k5iA1 LEU 258 HD13 0.10 0.01 -0.19 -0.04 0.93 0.81 3k5iA1 LEU 258 HD23 0.13 0.03 -0.25 -0.04 0.89 0.76 3k5iA1 GLU 259 H 0.07 0.34 0.25 -0.55 8.60 8.72 3k5iA1 GLU 259 HA 0.05 0.11 0.45 -0.75 4.29 4.14 3k5iA1 GLU 259 HB2 0.04 0.08 0.18 -0.04 2.09 2.35 3k5iA1 GLU 259 HB3 0.02 0.02 -0.01 -0.04 1.99 1.99 3k5iA1 GLU 259 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3k5iA1 GLU 259 HG3 0.02 0.00 0.13 -0.04 2.34 2.46 3k5iA1 ASP 260 H 0.05 -0.05 -0.43 -0.55 8.40 7.42 3k5iA1 ASP 260 HA 0.02 0.22 0.69 -0.75 4.63 4.81 3k5iA1 ASP 260 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 3k5iA1 ASP 260 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 3k5iA1 ASP 261 H 0.05 0.77 -0.34 -0.55 8.40 8.32 3k5iA1 ASP 261 HA 0.04 0.08 0.30 -0.75 4.63 4.29 3k5iA1 ASP 261 HB2 0.02 0.21 -0.13 -0.04 2.71 2.77 3k5iA1 ASP 261 HB3 0.02 -0.08 0.18 -0.04 2.70 2.78 3k5iA1 SER 262 H 0.04 -0.09 -0.33 -0.55 8.46 7.54 3k5iA1 SER 262 HA 0.03 0.18 0.61 -0.75 4.49 4.56 3k5iA1 SER 262 HB2 0.03 0.06 0.07 -0.04 3.95 4.08 3k5iA1 SER 262 HB3 0.03 0.05 -0.04 -0.04 3.93 3.94 3k5iA1 ILE 263 H 0.03 0.20 0.14 -0.55 8.25 8.08 3k5iA1 ILE 263 HA 0.07 0.27 1.39 -0.75 4.18 5.16 3k5iA1 ILE 263 HB 0.02 0.01 -0.06 -0.04 1.89 1.82 3k5iA1 ILE 263 HG12 0.04 0.05 -0.21 -0.04 1.49 1.33 3k5iA1 ILE 263 HG13 0.03 -0.08 -0.57 -0.04 1.21 0.55 3k5iA1 ILE 263 HG23 0.01 0.08 -0.06 -0.04 0.93 0.92 3k5iA1 ILE 263 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 3k5iA1 MET 264 H 0.09 0.49 0.29 -0.55 8.47 8.79 3k5iA1 MET 264 HA 0.06 0.24 0.81 -0.75 4.52 4.88 3k5iA1 MET 264 HB2 0.16 -0.06 -0.23 -0.04 2.15 1.99 3k5iA1 MET 264 HB3 0.35 -0.10 -0.03 -0.04 2.03 2.20 3k5iA1 MET 264 HG2 0.28 0.07 -0.04 -0.04 2.63 2.90 3k5iA1 MET 264 HG3 0.12 0.09 -0.19 -0.04 2.56 2.53 3k5iA1 MET 264 HE3 0.11 -0.03 -0.05 -0.04 2.10 2.09 3k5iA1 LEU 265 H 0.02 0.52 0.18 -0.55 8.37 8.54 3k5iA1 LEU 265 HA -0.12 0.08 0.77 -0.75 4.35 4.32 3k5iA1 LEU 265 HB2 -0.03 0.00 0.04 -0.04 1.64 1.62 3k5iA1 LEU 265 HB3 -0.00 0.17 0.12 -0.04 1.64 1.88 3k5iA1 LEU 265 HG -0.09 -0.01 0.10 -0.04 1.64 1.59 3k5iA1 LEU 265 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3k5iA1 LEU 265 HD23 -0.00 -0.01 -0.37 -0.04 0.89 0.46 3k5iA1 CYS 266 H -0.31 1.12 0.54 -0.55 8.50 9.30 3k5iA1 CYS 266 HA -0.35 0.11 0.79 -0.75 4.58 4.38 3k5iA1 CYS 266 HB2 -1.93 -0.07 -0.23 -0.04 2.97 0.70 3k5iA1 CYS 266 HB3 -0.54 -0.03 -0.13 -0.04 2.97 2.22 3k5iA1 GLU 267 H -0.17 0.40 0.36 -0.55 8.60 8.65 3k5iA1 GLU 267 HA -0.01 0.12 0.37 -0.75 4.29 4.02 3k5iA1 GLU 267 HB2 0.02 0.06 0.15 -0.04 2.09 2.27 3k5iA1 GLU 267 HB3 -0.01 0.12 -0.36 -0.04 1.99 1.70 3k5iA1 GLU 267 HG2 -0.04 -0.14 -0.19 -0.04 2.34 1.93 3k5iA1 GLU 267 HG3 -0.01 0.05 -0.44 -0.04 2.34 1.90 3k5iA1 ILE 268 H -0.01 0.30 0.18 -0.55 8.25 8.17 3k5iA1 ILE 268 HA -0.06 0.25 1.08 -0.75 4.18 4.70 3k5iA1 ILE 268 HB 0.04 -0.01 -0.05 -0.04 1.89 1.82 3k5iA1 ILE 268 HG12 0.08 -0.02 -0.23 -0.04 1.49 1.27 3k5iA1 ILE 268 HG13 0.05 0.04 -0.03 -0.04 1.21 1.22 3k5iA1 ILE 268 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 3k5iA1 ILE 268 HD13 0.16 0.00 -0.27 -0.04 0.88 0.73 3k5iA1 ALA 269 H -0.07 0.68 0.31 -0.55 8.40 8.78 3k5iA1 ALA 269 HA -0.11 0.12 0.71 -0.75 4.34 4.30 3k5iA1 ALA 269 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 3k5iA1 SER 270 H -0.26 0.17 -0.03 -0.55 8.46 7.80 3k5iA1 SER 270 HA -1.02 0.17 0.57 -0.75 4.49 3.46 3k5iA1 SER 270 HB2 -0.47 0.05 0.10 -0.04 3.95 3.59 3k5iA1 SER 270 HB3 -0.41 0.03 -0.05 -0.04 3.93 3.46 3k5iA1 ARG 271 H -0.30 0.33 -0.38 -0.55 8.46 7.55 3k5iA1 ARG 271 HA -0.32 0.18 0.47 -0.75 4.34 3.91 3k5iA1 ARG 271 HB2 -0.22 -0.05 -0.03 -0.04 1.90 1.55 3k5iA1 ARG 271 HB3 -0.25 0.17 -0.10 -0.04 1.80 1.59 3k5iA1 ARG 271 HG2 -0.21 -0.19 -0.60 -0.04 1.67 0.64 3k5iA1 ARG 271 HG3 -0.13 0.02 -0.44 -0.04 1.67 1.08 3k5iA1 ARG 271 HD2 -0.20 0.12 -0.31 -0.04 3.22 2.79 3k5iA1 ARG 271 HD3 -0.23 -0.10 -0.45 -0.04 3.22 2.40 3k5iA1 ILE 272 H -0.31 0.16 0.06 -0.55 8.25 7.61 3k5iA1 ILE 272 HA -0.25 0.01 0.21 -0.75 4.18 3.40 3k5iA1 ILE 272 HB -0.26 -0.04 -0.11 -0.04 1.89 1.43 3k5iA1 ILE 272 HG12 -0.28 0.07 0.10 -0.04 1.49 1.34 3k5iA1 ILE 272 HG13 -0.09 -0.06 -0.05 -0.04 1.21 0.96 3k5iA1 ILE 272 HG23 -0.37 0.02 -0.10 -0.04 0.93 0.45 3k5iA1 ILE 272 HD13 0.06 0.01 -0.15 -0.04 0.88 0.75 3k5iA1 HIS 273 H -0.14 0.15 0.07 -0.55 8.41 7.95 3k5iA1 HIS 273 HA -0.13 0.19 0.74 -0.75 4.63 4.68 3k5iA1 HIS 273 HB2 -0.13 0.28 -0.20 -0.04 3.26 3.16 3k5iA1 HIS 273 HB3 -0.15 -0.05 -0.08 -0.04 3.20 2.88 3k5iA1 HIS 273 HD2 -0.10 0.10 -0.07 -0.04 6.97 6.85 3k5iA1 HIS 273 HE1 -0.09 0.08 -0.13 -0.04 7.75 7.57 3k5iA1 ASN 274 H -0.79 0.24 0.08 -0.55 8.53 7.51 3k5iA1 ASN 274 HA -1.30 0.10 0.30 -0.75 4.76 3.11 3k5iA1 ASN 274 HB2 -0.36 0.02 0.09 -0.04 2.88 2.58 3k5iA1 ASN 274 HB3 -0.37 0.01 -0.05 -0.04 2.79 2.34 3k5iA1 ASN 274 HD21 -0.10 0.09 -0.12 -0.04 7.03 6.85 3k5iA1 ASN 274 HD22 -0.57 -0.10 0.09 -0.04 7.74 7.11 3k5iA1 SER 275 H 0.14 0.06 -0.33 -0.55 8.46 7.79 3k5iA1 SER 275 HA -0.01 0.12 0.31 -0.75 4.49 4.16 3k5iA1 SER 275 HB2 0.06 0.05 -0.06 -0.04 3.95 3.97 3k5iA1 SER 275 HB3 0.34 -0.04 -0.08 -0.04 3.93 4.11 3k5iA1 GLY 276 H -0.14 0.43 -0.70 -0.55 8.43 7.47 3k5iA1 GLY 276 HA2 -0.13 0.26 0.77 -0.51 4.01 4.40 3k5iA1 GLY 276 HA3 -0.26 -0.01 0.24 -0.51 4.01 3.46 3k5iA1 HIS 277 H -0.24 0.49 -0.23 -0.55 8.41 7.88 3k5iA1 HIS 277 HA -0.00 0.03 0.24 -0.75 4.63 4.14 3k5iA1 HIS 277 HB2 -0.43 0.07 -0.03 -0.04 3.26 2.83 3k5iA1 HIS 277 HB3 -0.66 0.02 -0.04 -0.04 3.20 2.48 3k5iA1 HIS 277 HD2 -0.28 0.05 -0.10 -0.04 6.97 6.59 3k5iA1 HIS 277 HE1 0.09 -0.05 -0.37 -0.04 7.75 7.37 3k5iA1 TYR 278 H 0.12 0.17 -0.45 -0.55 8.29 7.58 3k5iA1 TYR 278 HA 0.02 0.08 0.22 -0.75 4.56 4.12 3k5iA1 TYR 278 HB2 0.00 0.06 -0.07 -0.04 3.06 3.01 3k5iA1 TYR 278 HB3 -0.03 -0.01 -0.10 -0.04 2.98 2.80 3k5iA1 TYR 278 HD2 -0.03 0.02 -0.22 -0.04 7.15 6.87 3k5iA1 TYR 278 HE2 -0.03 0.07 -0.12 -0.04 6.85 6.74 3k5iA1 THR 279 H -0.69 0.56 -0.55 -0.55 8.28 7.04 3k5iA1 THR 279 HA -0.46 0.10 0.19 -0.75 4.39 3.48 3k5iA1 THR 279 HB -0.44 0.08 0.06 -0.04 4.32 3.98 3k5iA1 THR 279 HG23 -1.35 0.01 -0.03 -0.04 1.22 -0.20 3k5iA1 ILE 280 H -0.03 0.39 -0.33 -0.55 8.25 7.73 3k5iA1 ILE 280 HA 0.08 -0.01 0.37 -0.75 4.18 3.87 3k5iA1 ILE 280 HB 0.10 0.01 0.08 -0.04 1.89 2.04 3k5iA1 ILE 280 HG12 0.15 -0.06 0.02 -0.04 1.49 1.56 3k5iA1 ILE 280 HG13 0.18 -0.04 0.07 -0.04 1.21 1.38 3k5iA1 ILE 280 HG23 0.15 0.01 -0.16 -0.04 0.93 0.89 3k5iA1 ILE 280 HD13 -0.08 -0.00 -0.02 -0.04 0.88 0.74 3k5iA1 GLU 281 H 0.09 0.11 -0.09 -0.55 8.60 8.17 3k5iA1 GLU 281 HA 0.09 0.23 0.73 -0.75 4.29 4.58 3k5iA1 GLU 281 HB2 0.12 -0.01 -0.04 -0.04 2.09 2.11 3k5iA1 GLU 281 HB3 0.10 0.01 0.01 -0.04 1.99 2.07 3k5iA1 GLU 281 HG2 0.12 0.03 -0.03 -0.04 2.34 2.43 3k5iA1 GLU 281 HG3 0.12 0.04 -0.11 -0.04 2.34 2.35 3k5iA1 GLY 282 H 0.08 0.28 -0.27 -0.55 8.43 7.97 3k5iA1 GLY 282 HA2 0.15 0.07 0.44 -0.51 4.01 4.16 3k5iA1 GLY 282 HA3 0.25 -0.00 0.19 -0.51 4.01 3.94 3k5iA1 CYS 283 H 0.07 0.57 -0.21 -0.55 8.50 8.38 3k5iA1 CYS 283 HA 0.11 0.12 0.77 -0.75 4.58 4.82 3k5iA1 CYS 283 HB2 0.14 0.06 -0.22 -0.04 2.97 2.91 3k5iA1 CYS 283 HB3 0.16 0.12 -0.01 -0.04 2.97 3.21 3k5iA1 ALA 284 H 0.07 0.19 0.14 -0.55 8.40 8.25 3k5iA1 ALA 284 HA 0.05 0.07 0.40 -0.75 4.34 4.11 3k5iA1 ALA 284 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 3k5iA1 LEU 285 H 0.10 0.68 -0.00 -0.55 8.37 8.59 3k5iA1 LEU 285 HA 0.08 0.10 0.76 -0.75 4.35 4.53 3k5iA1 LEU 285 HB2 0.07 0.01 -0.11 -0.04 1.64 1.57 3k5iA1 LEU 285 HB3 0.08 -0.05 -0.16 -0.04 1.64 1.48 3k5iA1 LEU 285 HG 0.03 -0.05 -0.22 -0.04 1.64 1.36 3k5iA1 LEU 285 HD13 0.00 0.00 -0.13 -0.04 0.93 0.77 3k5iA1 LEU 285 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 3k5iA1 SER 286 H 0.10 0.11 0.04 -0.55 8.46 8.16 3k5iA1 SER 286 HA -0.02 0.25 0.30 -0.75 4.49 4.26 3k5iA1 SER 286 HB2 0.13 -0.05 -0.12 -0.04 3.95 3.86 3k5iA1 SER 286 HB3 0.11 0.26 -0.01 -0.04 3.93 4.25 3k5iA1 GLN 287 H -0.32 0.21 0.04 -0.55 8.47 7.86 3k5iA1 GLN 287 HA -0.06 0.16 0.23 -0.75 4.36 3.93 3k5iA1 GLN 287 HB2 -0.39 0.01 -0.04 -0.04 2.15 1.69 3k5iA1 GLN 287 HB3 -0.59 0.08 0.06 -0.04 2.02 1.53 3k5iA1 GLN 287 HG2 -1.33 0.01 -0.11 -0.04 2.40 0.93 3k5iA1 GLN 287 HG3 -1.75 0.03 -0.39 -0.04 2.39 0.23 3k5iA1 GLN 287 HE21 -0.13 0.58 -0.04 -0.04 6.97 7.34 3k5iA1 GLN 287 HE22 -0.07 0.05 -0.43 -0.04 7.69 7.20 3k5iA1 PHE 288 H -0.07 0.04 -0.46 -0.55 8.34 7.29 3k5iA1 PHE 288 HA 0.02 0.08 0.44 -0.75 4.62 4.40 3k5iA1 PHE 288 HB2 -0.00 0.08 -0.10 -0.04 3.15 3.08 3k5iA1 PHE 288 HB3 -0.01 0.08 -0.23 -0.04 3.06 2.86 3k5iA1 PHE 288 HD2 -0.07 0.03 -0.12 -0.04 7.28 7.09 3k5iA1 PHE 288 HE2 -0.09 0.01 -0.11 -0.04 7.38 7.15 3k5iA1 PHE 288 HZ -0.02 -0.01 -0.19 -0.04 7.32 7.06 3k5iA1 ASP 289 H 0.16 0.02 -0.23 -0.55 8.40 7.81 3k5iA1 ASP 289 HA 0.12 0.12 0.25 -0.75 4.63 4.37 3k5iA1 ASP 289 HB2 0.10 0.12 0.05 -0.04 2.71 2.95 3k5iA1 ASP 289 HB3 0.08 0.09 -0.06 -0.04 2.70 2.77 3k5iA1 ALA 290 H 0.10 0.71 -0.32 -0.55 8.40 8.34 3k5iA1 ALA 290 HA 0.06 0.07 0.23 -0.75 4.34 3.94 3k5iA1 ALA 290 HB3 0.12 -0.00 -0.13 -0.04 1.41 1.36 3k5iA1 HIS 291 H 0.13 0.58 -0.34 -0.55 8.41 8.24 3k5iA1 HIS 291 HA 0.01 -0.06 0.27 -0.75 4.63 4.09 3k5iA1 HIS 291 HB2 -0.06 0.02 0.12 -0.04 3.26 3.31 3k5iA1 HIS 291 HB3 0.00 0.13 0.09 -0.04 3.20 3.38 3k5iA1 HIS 291 HD2 0.00 0.05 -0.25 -0.04 6.97 6.72 3k5iA1 HIS 291 HE1 -0.11 0.17 0.10 -0.04 7.75 7.87 3k5iA1 LEU 292 H 0.13 0.39 -0.27 -0.55 8.37 8.08 3k5iA1 LEU 292 HA 0.05 0.02 0.25 -0.75 4.35 3.91 3k5iA1 LEU 292 HB2 0.10 0.10 0.07 -0.04 1.64 1.88 3k5iA1 LEU 292 HB3 0.09 0.04 -0.20 -0.04 1.64 1.53 3k5iA1 LEU 292 HG 0.13 -0.04 -0.09 -0.04 1.64 1.60 3k5iA1 LEU 292 HD13 0.10 -0.00 -0.22 -0.04 0.93 0.76 3k5iA1 LEU 292 HD23 0.08 -0.00 -0.15 -0.04 0.89 0.78 3k5iA1 ARG 293 H 0.05 0.51 -0.20 -0.55 8.46 8.26 3k5iA1 ARG 293 HA 0.05 0.01 0.28 -0.75 4.34 3.93 3k5iA1 ARG 293 HB2 0.02 0.08 0.01 -0.04 1.90 1.97 3k5iA1 ARG 293 HB3 0.01 0.13 -0.26 -0.04 1.80 1.63 3k5iA1 ARG 293 HG2 0.03 -0.05 -0.10 -0.04 1.67 1.51 3k5iA1 ARG 293 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.65 3k5iA1 ARG 293 HD2 0.04 -0.09 -0.26 -0.04 3.22 2.86 3k5iA1 ARG 293 HD3 0.00 0.25 -0.06 -0.04 3.22 3.38 3k5iA1 ALA 294 H -0.04 0.61 -0.28 -0.55 8.40 8.14 3k5iA1 ALA 294 HA -0.03 -0.01 0.32 -0.75 4.34 3.86 3k5iA1 ALA 294 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.30 3k5iA1 ILE 295 H -0.18 0.57 -0.17 -0.55 8.25 7.91 3k5iA1 ILE 295 HA -0.07 0.02 0.44 -0.75 4.18 3.82 3k5iA1 ILE 295 HB -0.06 -0.05 0.03 -0.04 1.89 1.78 3k5iA1 ILE 295 HG12 -0.14 0.18 0.08 -0.04 1.49 1.58 3k5iA1 ILE 295 HG13 -0.03 0.09 -0.37 -0.04 1.21 0.86 3k5iA1 ILE 295 HG23 -0.33 0.01 -0.12 -0.04 0.93 0.44 3k5iA1 ILE 295 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.66 3k5iA1 LEU 296 H -0.02 0.30 -0.62 -0.55 8.37 7.49 3k5iA1 LEU 296 HA 0.02 0.13 0.76 -0.75 4.35 4.51 3k5iA1 LEU 296 HB2 0.06 0.05 -0.02 -0.04 1.64 1.68 3k5iA1 LEU 296 HB3 0.08 -0.00 0.07 -0.04 1.64 1.75 3k5iA1 LEU 296 HG 0.02 -0.03 -0.33 -0.04 1.64 1.26 3k5iA1 LEU 296 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.75 3k5iA1 LEU 296 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 3k5iA1 ASP 297 H -0.00 0.26 -0.20 -0.55 8.40 7.90 3k5iA1 ASP 297 HA -0.00 -0.07 0.35 -0.75 4.63 4.15 3k5iA1 ASP 297 HB2 0.02 0.17 -0.00 -0.04 2.71 2.85 3k5iA1 ASP 297 HB3 0.01 -0.11 0.18 -0.04 2.70 2.74 3k5iA1 LEU 298 H 0.02 0.67 -0.02 -0.55 8.37 8.50 3k5iA1 LEU 298 HA 0.01 0.17 0.79 -0.75 4.35 4.56 3k5iA1 LEU 298 HB2 0.03 -0.09 -0.04 -0.04 1.64 1.50 3k5iA1 LEU 298 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.63 3k5iA1 LEU 298 HG 0.11 -0.03 -0.12 -0.04 1.64 1.56 3k5iA1 LEU 298 HD13 0.30 -0.01 -0.08 -0.04 0.93 1.09 3k5iA1 LEU 298 HD23 0.12 0.00 -0.29 -0.04 0.89 0.68 3k5iA1 PRO 299 HA -0.04 0.00 0.25 -0.51 4.44 4.15 3k5iA1 PRO 299 HB2 -0.07 0.01 -0.11 -0.04 2.28 2.07 3k5iA1 PRO 299 HB3 -0.06 -0.04 -0.02 -0.04 2.02 1.86 3k5iA1 PRO 299 HG2 -0.12 0.03 0.05 -0.04 2.03 1.94 3k5iA1 PRO 299 HG3 -0.07 0.03 0.05 -0.04 2.03 2.00 3k5iA1 PRO 299 HD2 -0.10 0.11 0.19 -0.04 3.68 3.85 3k5iA1 PRO 299 HD3 -0.05 0.24 0.19 -0.04 3.65 3.99 3k5iA1 ILE 300 H -0.04 0.09 -0.06 -0.55 8.25 7.70 3k5iA1 ILE 300 HA -0.03 0.26 0.79 -0.75 4.18 4.45 3k5iA1 ILE 300 HB -0.03 -0.07 -0.03 -0.04 1.89 1.71 3k5iA1 ILE 300 HG12 -0.01 0.08 -0.24 -0.04 1.49 1.29 3k5iA1 ILE 300 HG13 -0.02 0.08 -1.02 -0.04 1.21 0.21 3k5iA1 ILE 300 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.60 3k5iA1 ILE 300 HD13 -0.01 -0.05 -0.21 -0.04 0.88 0.57 3k5iA1 PRO 301 HA -0.04 0.01 0.41 -0.51 4.44 4.31 3k5iA1 PRO 301 HB2 -0.03 -0.05 0.06 -0.04 2.28 2.22 3k5iA1 PRO 301 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 3k5iA1 PRO 301 HG2 -0.03 0.09 -0.00 -0.04 2.03 2.04 3k5iA1 PRO 301 HG3 -0.04 0.06 -0.01 -0.04 2.03 1.99 3k5iA1 PRO 301 HD2 -0.03 0.19 0.00 -0.04 3.68 3.80 3k5iA1 PRO 301 HD3 -0.04 0.12 -0.33 -0.04 3.65 3.36 3k5iA1 ALA 302 H -0.04 0.14 0.21 -0.55 8.40 8.16 3k5iA1 ALA 302 HA -0.09 0.13 0.40 -0.75 4.34 4.03 3k5iA1 ALA 302 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 3k5iA1 GLN 303 H -0.03 0.04 -0.19 -0.55 8.47 7.74 3k5iA1 GLN 303 HA -0.02 0.07 0.39 -0.75 4.36 4.05 3k5iA1 GLN 303 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 3k5iA1 GLN 303 HB3 -0.01 0.06 -0.14 -0.04 2.02 1.89 3k5iA1 GLN 303 HG2 -0.00 0.04 -0.04 -0.04 2.40 2.36 3k5iA1 GLN 303 HG3 -0.01 0.02 0.06 -0.04 2.39 2.42 3k5iA1 GLN 303 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 3k5iA1 GLN 303 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 3k5iA1 SER 304 H -0.03 0.26 -0.58 -0.55 8.46 7.57 3k5iA1 SER 304 HA 0.01 0.07 0.47 -0.75 4.49 4.29 3k5iA1 SER 304 HB2 -0.02 0.25 -0.04 -0.04 3.95 4.10 3k5iA1 SER 304 HB3 0.02 -0.08 0.01 -0.04 3.93 3.83 3k5iA1 LEU 305 H -0.08 0.49 -0.48 -0.55 8.37 7.76 3k5iA1 LEU 305 HA 0.01 0.16 0.69 -0.75 4.35 4.45 3k5iA1 LEU 305 HB2 -0.33 0.09 0.01 -0.04 1.64 1.37 3k5iA1 LEU 305 HB3 -1.25 -0.08 0.01 -0.04 1.64 0.27 3k5iA1 LEU 305 HG -0.16 -0.00 -0.12 -0.04 1.64 1.31 3k5iA1 LEU 305 HD13 -0.27 -0.02 -0.10 -0.04 0.93 0.50 3k5iA1 LEU 305 HD23 -0.27 0.03 -0.27 -0.04 0.89 0.34 3k5iA1 GLU 306 H 0.02 0.30 -0.19 -0.55 8.60 8.17 3k5iA1 GLU 306 HA 0.05 0.01 0.58 -0.75 4.29 4.18 3k5iA1 GLU 306 HB2 0.02 0.33 0.20 -0.04 2.09 2.60 3k5iA1 GLU 306 HB3 0.04 0.05 -0.13 -0.04 1.99 1.91 3k5iA1 GLU 306 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 3k5iA1 GLU 306 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 3k5iA1 ILE 307 H 0.10 0.05 0.14 -0.55 8.25 7.99 3k5iA1 ILE 307 HA 0.17 0.25 0.52 -0.75 4.18 4.37 3k5iA1 ILE 307 HB 0.09 -0.09 0.12 -0.04 1.89 1.97 3k5iA1 ILE 307 HG12 0.38 0.06 -0.12 -0.04 1.49 1.76 3k5iA1 ILE 307 HG13 0.24 -0.01 -0.01 -0.04 1.21 1.39 3k5iA1 ILE 307 HG23 0.08 0.02 -0.24 -0.04 0.93 0.74 3k5iA1 ILE 307 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.74 3k5iA1 ARG 308 H 0.11 0.80 0.40 -0.55 8.46 9.22 3k5iA1 ARG 308 HA 0.06 -0.01 0.45 -0.75 4.34 4.09 3k5iA1 ARG 308 HB2 0.07 0.05 0.01 -0.04 1.90 2.00 3k5iA1 ARG 308 HB3 0.06 -0.09 -0.02 -0.04 1.80 1.71 3k5iA1 ARG 308 HG2 0.06 -0.07 -0.02 -0.04 1.67 1.60 3k5iA1 ARG 308 HG3 0.09 0.23 -0.21 -0.04 1.67 1.75 3k5iA1 ARG 308 HD2 0.06 -0.09 -0.28 -0.04 3.22 2.87 3k5iA1 ARG 308 HD3 0.07 0.16 -0.41 -0.04 3.22 3.00 3k5iA1 GLN 309 H 0.08 0.38 0.10 -0.55 8.47 8.49 3k5iA1 GLN 309 HA 0.04 0.11 0.57 -0.75 4.36 4.33 3k5iA1 GLN 309 HB2 0.06 -0.06 -0.11 -0.04 2.15 2.00 3k5iA1 GLN 309 HB3 0.05 0.23 -0.05 -0.04 2.02 2.21 3k5iA1 GLN 309 HG2 0.04 0.00 0.06 -0.04 2.40 2.46 3k5iA1 GLN 309 HG3 0.05 0.04 -0.37 -0.04 2.39 2.07 3k5iA1 GLN 309 HE21 0.05 -0.05 -0.10 -0.04 6.97 6.83 3k5iA1 GLN 309 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.65 3k5iA1 PRO 310 HA 0.02 0.24 0.62 -0.51 4.44 4.80 3k5iA1 PRO 310 HB2 0.03 -0.04 -0.35 -0.04 2.28 1.88 3k5iA1 PRO 310 HB3 0.03 -0.01 0.02 -0.04 2.02 2.01 3k5iA1 PRO 310 HG2 0.03 -0.16 -0.22 -0.04 2.03 1.64 3k5iA1 PRO 310 HG3 0.03 -0.01 0.03 -0.04 2.03 2.04 3k5iA1 PRO 310 HD2 0.03 0.20 0.19 -0.04 3.68 4.07 3k5iA1 PRO 310 HD3 0.03 0.12 0.03 -0.04 3.65 3.80 3k5iA1 SER 311 H -0.01 0.52 0.40 -0.55 8.46 8.82 3k5iA1 SER 311 HA 0.03 0.24 0.72 -0.75 4.49 4.72 3k5iA1 SER 311 HB2 0.07 -0.05 0.00 -0.04 3.95 3.93 3k5iA1 SER 311 HB3 0.07 0.08 -0.06 -0.04 3.93 3.99 3k5iA1 ILE 312 H 0.00 0.65 0.39 -0.55 8.25 8.74 3k5iA1 ILE 312 HA -0.22 0.33 1.19 -0.75 4.18 4.73 3k5iA1 ILE 312 HB -0.08 -0.01 0.09 -0.04 1.89 1.85 3k5iA1 ILE 312 HG12 -0.22 -0.02 -0.03 -0.04 1.49 1.18 3k5iA1 ILE 312 HG13 -0.02 -0.06 -0.55 -0.04 1.21 0.53 3k5iA1 ILE 312 HG23 -0.53 -0.01 -0.11 -0.04 0.93 0.24 3k5iA1 ILE 312 HD13 0.04 0.01 -0.29 -0.04 0.88 0.61 3k5iA1 MET 313 H -0.15 0.60 0.43 -0.55 8.47 8.80 3k5iA1 MET 313 HA 0.04 0.38 1.22 -0.75 4.52 5.41 3k5iA1 MET 313 HB2 0.06 -0.06 -0.06 -0.04 2.15 2.05 3k5iA1 MET 313 HB3 -0.01 -0.09 0.08 -0.04 2.03 1.97 3k5iA1 MET 313 HG2 0.08 0.16 -0.12 -0.04 2.63 2.71 3k5iA1 MET 313 HG3 -0.06 -0.05 -0.18 -0.04 2.56 2.23 3k5iA1 MET 313 HE3 -0.03 -0.03 -0.42 -0.04 2.10 1.59 3k5iA1 LEU 314 H 0.05 0.62 0.37 -0.55 8.37 8.87 3k5iA1 LEU 314 HA -0.01 0.26 1.00 -0.75 4.35 4.85 3k5iA1 LEU 314 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 3k5iA1 LEU 314 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 3k5iA1 LEU 314 HG 0.02 0.30 -0.08 -0.04 1.64 1.84 3k5iA1 LEU 314 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3k5iA1 LEU 314 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.70 3k5iA1 ASN 315 H 0.03 0.63 0.34 -0.55 8.53 8.99 3k5iA1 ASN 315 HA 0.10 0.06 0.80 -0.75 4.76 4.97 3k5iA1 ASN 315 HB2 0.04 0.11 0.18 -0.04 2.88 3.17 3k5iA1 ASN 315 HB3 0.05 -0.04 -0.13 -0.04 2.79 2.63 3k5iA1 ASN 315 HD21 0.01 -0.19 -0.11 -0.04 7.03 6.70 3k5iA1 ASN 315 HD22 0.03 0.53 -0.05 -0.04 7.74 8.21 3k5iA1 ILE 316 H 0.01 0.58 0.21 -0.55 8.25 8.51 3k5iA1 ILE 316 HA 0.02 0.15 0.67 -0.75 4.18 4.27 3k5iA1 ILE 316 HB -0.07 -0.12 0.04 -0.04 1.89 1.69 3k5iA1 ILE 316 HG12 0.00 0.07 -0.22 -0.04 1.49 1.30 3k5iA1 ILE 316 HG13 -0.01 -0.00 -0.42 -0.04 1.21 0.74 3k5iA1 ILE 316 HG23 0.04 0.01 -0.15 -0.04 0.93 0.80 3k5iA1 ILE 316 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.56 3k5iA1 ILE 317 H 0.03 0.25 0.02 -0.55 8.25 8.00 3k5iA1 ILE 317 HA 0.02 0.15 0.57 -0.75 4.18 4.17 3k5iA1 ILE 317 HB 0.03 0.02 0.02 -0.04 1.89 1.91 3k5iA1 ILE 317 HG12 0.03 0.03 -0.23 -0.04 1.49 1.28 3k5iA1 ILE 317 HG13 0.03 0.07 -0.08 -0.04 1.21 1.19 3k5iA1 ILE 317 HG23 0.02 0.06 -0.15 -0.04 0.93 0.83 3k5iA1 ILE 317 HD13 0.04 0.02 -0.31 -0.04 0.88 0.59 3k5iA1 GLY 318 H -0.00 0.75 0.24 -0.55 8.43 8.87 3k5iA1 GLY 318 HA2 0.02 -0.13 0.29 -0.51 4.01 3.69 3k5iA1 GLY 318 HA3 -0.00 0.32 0.25 -0.51 4.01 4.07 3k5iA1 GLY 319 H 0.07 0.01 0.07 -0.55 8.43 8.03 3k5iA1 GLY 319 HA2 0.03 0.28 0.90 -0.51 4.01 4.70 3k5iA1 GLY 319 HA3 0.03 -0.11 0.40 -0.51 4.01 3.83 3k5iA1 ALA 320 H 0.02 0.08 0.17 -0.55 8.40 8.12 3k5iA1 ALA 320 HA 0.02 0.13 0.48 -0.75 4.34 4.22 3k5iA1 ALA 320 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 3k5iA1 ALA 321 H 0.02 -0.04 -0.02 -0.55 8.40 7.82 3k5iA1 ALA 321 HA 0.02 0.27 0.68 -0.75 4.34 4.56 3k5iA1 ALA 321 HB3 0.01 -0.02 0.12 -0.04 1.41 1.49 3k5iA1 PRO 322 HA 0.11 0.30 0.85 -0.51 4.44 5.19 3k5iA1 PRO 322 HB2 0.07 -0.04 0.17 -0.04 2.28 2.44 3k5iA1 PRO 322 HB3 0.05 0.23 0.14 -0.04 2.02 2.40 3k5iA1 PRO 322 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 3k5iA1 PRO 322 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 3k5iA1 PRO 322 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 3k5iA1 PRO 322 HD3 0.03 0.28 0.18 -0.04 3.65 4.10 3k5iA1 ASP 323 H 0.02 0.02 -0.20 -0.55 8.40 7.69 3k5iA1 ASP 323 HA -0.11 0.23 0.69 -0.75 4.63 4.69 3k5iA1 ASP 323 HB2 -0.06 0.05 0.04 -0.04 2.71 2.69 3k5iA1 ASP 323 HB3 -0.02 0.05 0.03 -0.04 2.70 2.71 3k5iA1 THR 324 H 0.01 -0.03 -0.17 -0.55 8.28 7.54 3k5iA1 THR 324 HA -0.02 0.08 0.36 -0.75 4.39 4.06 3k5iA1 THR 324 HB 0.07 0.08 0.09 -0.04 4.32 4.51 3k5iA1 THR 324 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 3k5iA1 HIS 325 H 0.29 0.17 -0.23 -0.55 8.41 8.09 3k5iA1 HIS 325 HA -0.02 0.07 0.23 -0.75 4.63 4.16 3k5iA1 HIS 325 HB2 -0.04 -0.02 -0.08 -0.04 3.26 3.08 3k5iA1 HIS 325 HB3 -0.01 0.05 -0.12 -0.04 3.20 3.07 3k5iA1 HIS 325 HD2 -0.04 -0.03 -0.15 -0.04 6.97 6.71 3k5iA1 HIS 325 HE1 -0.00 0.27 0.17 -0.04 7.75 8.14 3k5iA1 LEU 326 H -0.47 0.74 -0.38 -0.55 8.37 7.71 3k5iA1 LEU 326 HA -0.16 0.06 0.60 -0.75 4.35 4.10 3k5iA1 LEU 326 HB2 -0.19 0.07 0.11 -0.04 1.64 1.59 3k5iA1 LEU 326 HB3 -0.13 -0.03 0.09 -0.04 1.64 1.53 3k5iA1 LEU 326 HG -0.86 -0.10 -0.07 -0.04 1.64 0.58 3k5iA1 LEU 326 HD13 -0.16 0.00 0.04 -0.04 0.93 0.77 3k5iA1 LEU 326 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 3k5iA1 GLN 327 H -0.10 0.35 -0.05 -0.55 8.47 8.13 3k5iA1 GLN 327 HA -0.05 0.04 0.31 -0.75 4.36 3.91 3k5iA1 GLN 327 HB2 -0.02 0.08 0.06 -0.04 2.15 2.22 3k5iA1 GLN 327 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 3k5iA1 GLN 327 HG2 -0.04 0.00 -0.02 -0.04 2.40 2.30 3k5iA1 GLN 327 HG3 -0.05 -0.05 0.06 -0.04 2.39 2.31 3k5iA1 GLN 327 HE21 -0.01 0.05 0.00 -0.04 6.97 6.98 3k5iA1 GLN 327 HE22 -0.02 -0.13 -0.03 -0.04 7.69 7.47 3k5iA1 ALA 328 H -0.02 0.34 -0.26 -0.55 8.40 7.91 3k5iA1 ALA 328 HA -0.01 0.07 0.39 -0.75 4.34 4.04 3k5iA1 ALA 328 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 3k5iA1 ALA 329 H -0.03 0.41 -0.16 -0.55 8.40 8.08 3k5iA1 ALA 329 HA -0.03 0.02 0.38 -0.75 4.34 3.96 3k5iA1 ALA 329 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 3k5iA1 GLU 330 H -0.04 0.52 -0.33 -0.55 8.60 8.21 3k5iA1 GLU 330 HA -0.03 0.02 0.42 -0.75 4.29 3.94 3k5iA1 GLU 330 HB2 -0.04 0.19 0.15 -0.04 2.09 2.34 3k5iA1 GLU 330 HB3 -0.03 0.18 0.15 -0.04 1.99 2.25 3k5iA1 GLU 330 HG2 -0.02 -0.00 -0.08 -0.04 2.34 2.19 3k5iA1 GLU 330 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.26 3k5iA1 CYS 331 H -0.02 0.46 -0.17 -0.55 8.50 8.22 3k5iA1 CYS 331 HA -0.01 0.02 0.40 -0.75 4.58 4.24 3k5iA1 CYS 331 HB2 -0.01 0.01 0.10 -0.04 2.97 3.03 3k5iA1 CYS 331 HB3 -0.01 0.18 0.18 -0.04 2.97 3.28 3k5iA1 ALA 332 H -0.02 0.43 -0.32 -0.55 8.40 7.94 3k5iA1 ALA 332 HA -0.01 -0.01 0.30 -0.75 4.34 3.87 3k5iA1 ALA 332 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 3k5iA1 LEU 333 H -0.02 0.36 -0.50 -0.55 8.37 7.66 3k5iA1 LEU 333 HA -0.03 -0.01 0.37 -0.75 4.35 3.92 3k5iA1 LEU 333 HB2 -0.02 0.27 0.12 -0.04 1.64 1.96 3k5iA1 LEU 333 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.53 3k5iA1 LEU 333 HG -0.03 0.12 0.07 -0.04 1.64 1.75 3k5iA1 LEU 333 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 3k5iA1 LEU 333 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 3k5iA1 SER 334 H -0.02 0.50 -0.51 -0.55 8.46 7.88 3k5iA1 SER 334 HA -0.03 0.20 0.98 -0.75 4.49 4.89 3k5iA1 SER 334 HB2 -0.02 0.17 0.05 -0.04 3.95 4.12 3k5iA1 SER 334 HB3 -0.02 -0.08 0.10 -0.04 3.93 3.89 3k5iA1 ILE 335 H -0.02 0.42 -0.13 -0.55 8.25 7.97 3k5iA1 ILE 335 HA -0.04 0.12 0.75 -0.75 4.18 4.25 3k5iA1 ILE 335 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 3k5iA1 ILE 335 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.48 3k5iA1 ILE 335 HG13 0.00 -0.13 -0.03 -0.04 1.21 1.01 3k5iA1 ILE 335 HG23 0.01 0.11 -0.08 -0.04 0.93 0.93 3k5iA1 ILE 335 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 3k5iA1 PRO 336 HA -0.13 0.06 0.49 -0.51 4.44 4.35 3k5iA1 PRO 336 HB2 -0.77 0.00 -0.01 -0.04 2.28 1.46 3k5iA1 PRO 336 HB3 -0.24 -0.01 0.11 -0.04 2.02 1.84 3k5iA1 PRO 336 HG2 -0.65 -0.02 0.12 -0.04 2.03 1.44 3k5iA1 PRO 336 HG3 -0.20 0.03 0.10 -0.04 2.03 1.92 3k5iA1 PRO 336 HD2 -0.19 0.11 0.30 -0.04 3.68 3.87 3k5iA1 PRO 336 HD3 -0.11 0.24 0.29 -0.04 3.65 4.02 3k5iA1 ASN 337 H -0.06 0.10 0.16 -0.55 8.53 8.19 3k5iA1 ASN 337 HA 0.01 -0.01 0.33 -0.75 4.76 4.33 3k5iA1 ASN 337 HB2 0.12 0.25 -0.01 -0.04 2.88 3.21 3k5iA1 ASN 337 HB3 0.09 -0.16 0.28 -0.04 2.79 2.96 3k5iA1 ASN 337 HD21 0.16 -0.09 -0.04 -0.04 7.03 7.01 3k5iA1 ASN 337 HD22 0.23 0.30 0.01 -0.04 7.74 8.23 3k5iA1 ALA 338 H -0.02 0.31 -0.35 -0.55 8.40 7.79 3k5iA1 ALA 338 HA 0.04 0.19 0.74 -0.75 4.34 4.56 3k5iA1 ALA 338 HB3 0.01 0.04 -0.08 -0.04 1.41 1.33 3k5iA1 SER 339 H 0.08 0.87 0.41 -0.55 8.46 9.27 3k5iA1 SER 339 HA -0.00 0.13 0.83 -0.75 4.49 4.69 3k5iA1 SER 339 HB2 0.07 0.00 0.03 -0.04 3.95 4.01 3k5iA1 SER 339 HB3 0.15 0.04 0.24 -0.04 3.93 4.32 3k5iA1 ILE 340 H -0.08 0.21 0.17 -0.55 8.25 8.00 3k5iA1 ILE 340 HA -0.02 0.16 0.98 -0.75 4.18 4.54 3k5iA1 ILE 340 HB -0.09 0.01 0.10 -0.04 1.89 1.87 3k5iA1 ILE 340 HG12 -0.03 -0.04 -0.11 -0.04 1.49 1.26 3k5iA1 ILE 340 HG13 -0.03 -0.00 -0.31 -0.04 1.21 0.83 3k5iA1 ILE 340 HG23 -0.08 -0.03 -0.22 -0.04 0.93 0.56 3k5iA1 ILE 340 HD13 -0.04 0.04 -0.26 -0.04 0.88 0.58 3k5iA1 HIS 341 H -0.10 0.67 0.34 -0.55 8.41 8.77 3k5iA1 HIS 341 HA -0.15 0.18 0.92 -0.75 4.63 4.82 3k5iA1 HIS 341 HB2 -0.91 -0.05 0.21 -0.04 3.26 2.48 3k5iA1 HIS 341 HB3 -0.22 -0.02 -0.08 -0.04 3.20 2.84 3k5iA1 HIS 341 HD2 -0.24 0.15 -0.38 -0.04 6.97 6.44 3k5iA1 HIS 341 HE1 -0.02 -0.00 -0.09 -0.04 7.75 7.60 3k5iA1 LEU 342 H -0.08 0.27 0.14 -0.55 8.37 8.14 3k5iA1 LEU 342 HA -0.23 0.13 0.90 -0.75 4.35 4.39 3k5iA1 LEU 342 HB2 -0.04 0.04 0.11 -0.04 1.64 1.72 3k5iA1 LEU 342 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 3k5iA1 LEU 342 HG -0.08 -0.04 -0.13 -0.04 1.64 1.35 3k5iA1 LEU 342 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 3k5iA1 LEU 342 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.79 3k5iA1 TYR 343 H -0.20 0.59 0.30 -0.55 8.29 8.44 3k5iA1 TYR 343 HA -0.03 0.18 0.49 -0.75 4.56 4.44 3k5iA1 TYR 343 HB2 -0.02 0.08 0.04 -0.04 3.06 3.12 3k5iA1 TYR 343 HB3 -0.02 -0.07 0.06 -0.04 2.98 2.90 3k5iA1 TYR 343 HD2 -0.01 0.17 -0.34 -0.04 7.15 6.92 3k5iA1 TYR 343 HE2 0.05 0.03 -0.20 -0.04 6.85 6.68 3k5iA1 SER 344 H 0.05 0.09 -0.18 -0.55 8.46 7.87 3k5iA1 SER 344 HA 0.03 0.00 0.27 -0.75 4.49 4.05 3k5iA1 SER 344 HB2 0.02 0.04 -0.16 -0.04 3.95 3.80 3k5iA1 SER 344 HB3 0.01 0.09 0.24 -0.04 3.93 4.24 3k5iA1 LYS 345 H 0.05 0.03 -0.20 -0.55 8.42 7.75 3k5iA1 LYS 345 HA 0.03 0.29 0.85 -0.75 4.32 4.73 3k5iA1 LYS 345 HB2 0.06 -0.01 0.02 -0.04 1.87 1.90 3k5iA1 LYS 345 HB3 0.03 0.02 0.05 -0.04 1.79 1.86 3k5iA1 LYS 345 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 3k5iA1 LYS 345 HG3 0.10 0.12 -0.17 -0.04 1.46 1.47 3k5iA1 LYS 345 HD2 0.06 -0.26 0.07 -0.04 1.69 1.52 3k5iA1 LYS 345 HD3 0.31 0.07 0.09 -0.04 1.68 2.10 3k5iA1 LYS 345 HE2 0.08 0.03 0.02 -0.04 2.99 3.08 3k5iA1 LYS 345 HE3 0.07 -0.08 0.07 -0.04 2.99 3.01 3k5iA1 GLY 346 H 0.02 0.03 -0.22 -0.55 8.43 7.72 3k5iA1 GLY 346 HA2 0.02 0.02 0.23 -0.51 4.01 3.77 3k5iA1 GLY 346 HA3 0.01 0.12 0.63 -0.51 4.01 4.26 3k5iA1 ALA 347 H 0.01 0.15 0.17 -0.55 8.40 8.19 3k5iA1 ALA 347 HA 0.03 0.03 0.49 -0.75 4.34 4.14 3k5iA1 ALA 347 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 3k5iA1 ALA 348 H 0.03 0.18 0.24 -0.55 8.40 8.31 3k5iA1 ALA 348 HA -0.17 0.05 0.47 -0.75 4.34 3.94 3k5iA1 ALA 348 HB3 -0.26 -0.00 0.14 -0.04 1.41 1.25 3k5iA1 LYS 349 H -0.03 0.15 0.17 -0.55 8.42 8.15 3k5iA1 LYS 349 HA 0.01 0.18 0.66 -0.75 4.32 4.42 3k5iA1 LYS 349 HB2 0.01 -0.03 0.09 -0.04 1.87 1.89 3k5iA1 LYS 349 HB3 0.01 0.10 -0.01 -0.04 1.79 1.84 3k5iA1 LYS 349 HG2 0.01 0.05 0.06 -0.04 1.46 1.53 3k5iA1 LYS 349 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.34 3k5iA1 LYS 349 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3k5iA1 LYS 349 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3k5iA1 LYS 349 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 3k5iA1 LYS 349 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3k5iA1 PRO 350 HA 0.02 0.10 0.11 -0.51 4.44 4.15 3k5iA1 PRO 350 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 3k5iA1 PRO 350 HB3 0.02 0.03 -0.11 -0.04 2.02 1.92 3k5iA1 PRO 350 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 3k5iA1 PRO 350 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3k5iA1 PRO 350 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 3k5iA1 PRO 350 HD3 0.02 0.29 0.04 -0.04 3.65 3.96 3k5iA1 GLY 351 H 0.02 0.70 0.23 -0.55 8.43 8.84 3k5iA1 GLY 351 HA2 0.02 -0.01 0.35 -0.51 4.01 3.87 3k5iA1 GLY 351 HA3 0.01 0.16 0.64 -0.51 4.01 4.31 3k5iA1 ARG 352 H 0.01 0.69 -0.31 -0.55 8.46 8.30 3k5iA1 ARG 352 HA 0.03 0.07 0.60 -0.75 4.34 4.29 3k5iA1 ARG 352 HB2 0.01 0.06 0.11 -0.04 1.90 2.03 3k5iA1 ARG 352 HB3 -0.02 -0.11 0.07 -0.04 1.80 1.70 3k5iA1 ARG 352 HG2 0.06 0.00 0.03 -0.04 1.67 1.72 3k5iA1 ARG 352 HG3 0.04 0.03 0.05 -0.04 1.67 1.75 3k5iA1 ARG 352 HD2 0.01 0.01 0.07 -0.04 3.22 3.27 3k5iA1 ARG 352 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3k5iA1 LYS 353 H 0.08 0.16 0.25 -0.55 8.42 8.35 3k5iA1 LYS 353 HA 0.07 0.14 0.61 -0.75 4.32 4.39 3k5iA1 LYS 353 HB2 0.17 -0.06 0.23 -0.04 1.87 2.17 3k5iA1 LYS 353 HB3 0.27 -0.02 0.06 -0.04 1.79 2.06 3k5iA1 LYS 353 HG2 0.10 0.08 0.04 -0.04 1.46 1.64 3k5iA1 LYS 353 HG3 0.09 0.10 0.14 -0.04 1.46 1.75 3k5iA1 LYS 353 HD2 0.11 -0.06 0.07 -0.04 1.69 1.77 3k5iA1 LYS 353 HD3 0.12 -0.02 0.02 -0.04 1.68 1.76 3k5iA1 LYS 353 HE2 0.04 0.12 0.05 -0.04 2.99 3.15 3k5iA1 LYS 353 HE3 0.06 0.07 0.10 -0.04 2.99 3.18 3k5iA1 MET 354 H -0.02 0.77 0.51 -0.55 8.47 9.18 3k5iA1 MET 354 HA 0.00 0.09 0.86 -0.75 4.52 4.71 3k5iA1 MET 354 HB2 -0.10 0.18 0.01 -0.04 2.15 2.20 3k5iA1 MET 354 HB3 -0.26 -0.10 0.03 -0.04 2.03 1.66 3k5iA1 MET 354 HG2 -0.09 0.47 -0.07 -0.04 2.63 2.90 3k5iA1 MET 354 HG3 -0.37 -0.10 -0.09 -0.04 2.56 1.96 3k5iA1 MET 354 HE3 -0.29 -0.01 -0.34 -0.04 2.10 1.41 3k5iA1 GLY 355 H -0.31 0.39 0.32 -0.55 8.43 8.29 3k5iA1 GLY 355 HA2 -2.07 0.01 0.38 -0.51 4.01 1.82 3k5iA1 GLY 355 HA3 -0.52 0.09 0.72 -0.51 4.01 3.80 3k5iA1 HIS 356 H -0.32 0.82 0.45 -0.55 8.41 8.81 3k5iA1 HIS 356 HA -0.03 0.16 0.67 -0.75 4.63 4.68 3k5iA1 HIS 356 HB2 0.06 0.11 0.08 -0.04 3.26 3.48 3k5iA1 HIS 356 HB3 0.13 -0.06 -0.06 -0.04 3.20 3.16 3k5iA1 HIS 356 HD2 -0.03 0.05 -0.48 -0.04 6.97 6.47 3k5iA1 HIS 356 HE1 -0.48 -0.01 -0.11 -0.04 7.75 7.10 3k5iA1 ILE 357 H 0.14 0.57 0.35 -0.55 8.25 8.76 3k5iA1 ILE 357 HA 0.05 0.26 1.06 -0.75 4.18 4.80 3k5iA1 ILE 357 HB 0.05 -0.08 0.05 -0.04 1.89 1.87 3k5iA1 ILE 357 HG12 0.02 -0.01 -0.15 -0.04 1.49 1.31 3k5iA1 ILE 357 HG13 0.01 0.04 -0.11 -0.04 1.21 1.11 3k5iA1 ILE 357 HG23 0.03 0.01 -0.22 -0.04 0.93 0.72 3k5iA1 ILE 357 HD13 -0.02 0.03 -0.27 -0.04 0.88 0.58 3k5iA1 THR 358 H 0.15 0.76 0.35 -0.55 8.28 9.00 3k5iA1 THR 358 HA 0.12 0.28 1.34 -0.75 4.39 5.37 3k5iA1 THR 358 HB 0.19 0.00 0.12 -0.04 4.32 4.59 3k5iA1 THR 358 HG23 0.13 -0.01 -0.22 -0.04 1.22 1.08 3k5iA1 VAL 359 H 0.05 0.76 0.38 -0.55 8.24 8.88 3k5iA1 VAL 359 HA 0.07 0.43 1.16 -0.75 4.13 5.04 3k5iA1 VAL 359 HB 0.05 -0.09 0.13 -0.04 2.12 2.17 3k5iA1 VAL 359 HG13 0.13 0.03 -0.12 -0.04 0.97 0.97 3k5iA1 VAL 359 HG23 0.05 -0.03 -0.25 -0.04 0.95 0.68 3k5iA1 THR 360 H 0.09 0.39 0.28 -0.55 8.28 8.49 3k5iA1 THR 360 HA 0.07 0.31 1.10 -0.75 4.39 5.11 3k5iA1 THR 360 HB 0.07 -0.00 0.04 -0.04 4.32 4.38 3k5iA1 THR 360 HG23 0.09 0.01 -0.16 -0.04 1.22 1.11 3k5iA1 ALA 361 H 0.05 0.56 0.19 -0.55 8.40 8.65 3k5iA1 ALA 361 HA 0.07 0.05 0.35 -0.75 4.34 4.06 3k5iA1 ALA 361 HB3 -0.01 0.06 0.04 -0.04 1.41 1.46 3k5iA1 PRO 362 HA 0.03 0.15 0.52 -0.51 4.44 4.64 3k5iA1 PRO 362 HB2 0.03 -0.02 0.02 -0.04 2.28 2.27 3k5iA1 PRO 362 HB3 0.03 0.07 0.15 -0.04 2.02 2.23 3k5iA1 PRO 362 HG2 0.03 -0.01 0.09 -0.04 2.03 2.11 3k5iA1 PRO 362 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 3k5iA1 PRO 362 HD2 0.05 0.11 0.22 -0.04 3.68 4.02 3k5iA1 PRO 362 HD3 0.05 0.17 0.08 -0.04 3.65 3.91 3k5iA1 THR 363 H 0.01 0.11 -0.37 -0.55 8.28 7.49 3k5iA1 THR 363 HA 0.03 0.27 0.82 -0.75 4.39 4.75 3k5iA1 THR 363 HB 0.05 -0.12 0.08 -0.04 4.32 4.29 3k5iA1 THR 363 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 3k5iA1 MET 364 H 0.04 0.20 0.14 -0.55 8.47 8.31 3k5iA1 MET 364 HA 0.04 0.17 0.29 -0.75 4.52 4.26 3k5iA1 MET 364 HB2 0.04 0.07 0.14 -0.04 2.15 2.36 3k5iA1 MET 364 HB3 0.06 -0.06 0.10 -0.04 2.03 2.08 3k5iA1 MET 364 HG2 0.06 0.05 -0.03 -0.04 2.63 2.66 3k5iA1 MET 364 HG3 0.08 -0.03 -0.09 -0.04 2.56 2.49 3k5iA1 MET 364 HE3 0.07 -0.01 -0.15 -0.04 2.10 1.97 3k5iA1 HIS 365 H 0.12 0.08 -0.05 -0.55 8.41 8.03 3k5iA1 HIS 365 HA -0.00 0.09 0.26 -0.75 4.63 4.22 3k5iA1 HIS 365 HB2 -0.01 0.00 0.09 -0.04 3.26 3.31 3k5iA1 HIS 365 HB3 -0.02 0.00 0.03 -0.04 3.20 3.17 3k5iA1 HIS 365 HD2 -0.02 0.01 -0.14 -0.04 6.97 6.77 3k5iA1 HIS 365 HE1 0.00 0.03 -0.03 -0.04 7.75 7.70 3k5iA1 GLU 366 H 0.05 0.02 -0.38 -0.55 8.60 7.74 3k5iA1 GLU 366 HA -0.24 0.04 0.44 -0.75 4.29 3.78 3k5iA1 GLU 366 HB2 -0.01 -0.08 0.05 -0.04 2.09 2.02 3k5iA1 GLU 366 HB3 -0.10 0.06 0.01 -0.04 1.99 1.92 3k5iA1 GLU 366 HG2 -0.43 0.06 -0.02 -0.04 2.34 1.91 3k5iA1 GLU 366 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.24 3k5iA1 ALA 367 H -0.08 0.41 -0.28 -0.55 8.40 7.90 3k5iA1 ALA 367 HA -0.09 0.14 0.29 -0.75 4.34 3.93 3k5iA1 ALA 367 HB3 0.01 0.01 -0.15 -0.04 1.41 1.24 3k5iA1 GLU 368 H -0.05 0.99 -0.05 -0.55 8.60 8.94 3k5iA1 GLU 368 HA 0.04 -0.02 0.35 -0.75 4.29 3.91 3k5iA1 GLU 368 HB2 -0.11 0.23 0.19 -0.04 2.09 2.36 3k5iA1 GLU 368 HB3 -0.03 -0.06 -0.05 -0.04 1.99 1.80 3k5iA1 GLU 368 HG2 0.16 -0.03 -0.02 -0.04 2.34 2.41 3k5iA1 GLU 368 HG3 0.13 0.00 -0.05 -0.04 2.34 2.38 3k5iA1 THR 369 H -0.22 0.47 -0.15 -0.55 8.28 7.83 3k5iA1 THR 369 HA -0.06 -0.01 0.52 -0.75 4.39 4.09 3k5iA1 THR 369 HB -0.21 0.18 0.15 -0.04 4.32 4.40 3k5iA1 THR 369 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.06 3k5iA1 HIS 370 H -0.12 0.50 -0.15 -0.55 8.41 8.10 3k5iA1 HIS 370 HA -0.01 0.00 0.49 -0.75 4.63 4.36 3k5iA1 HIS 370 HB2 -0.00 0.09 0.16 -0.04 3.26 3.47 3k5iA1 HIS 370 HB3 0.00 0.05 -0.02 -0.04 3.20 3.19 3k5iA1 HIS 370 HD2 0.01 0.15 -0.03 -0.04 6.97 7.06 3k5iA1 HIS 370 HE1 0.01 -0.08 0.00 -0.04 7.75 7.63 3k5iA1 ILE 371 H 0.07 0.45 -0.25 -0.55 8.25 7.96 3k5iA1 ILE 371 HA 0.05 0.17 0.81 -0.75 4.18 4.45 3k5iA1 ILE 371 HB 0.04 0.09 0.03 -0.04 1.89 2.01 3k5iA1 ILE 371 HG12 0.01 -0.12 -0.04 -0.04 1.49 1.30 3k5iA1 ILE 371 HG13 0.02 0.01 0.02 -0.04 1.21 1.22 3k5iA1 ILE 371 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 3k5iA1 ILE 371 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3k5iA1 GLN 372 H 0.03 0.45 -0.12 -0.55 8.47 8.28 3k5iA1 GLN 372 HA 0.03 -0.06 0.31 -0.75 4.36 3.88 3k5iA1 GLN 372 HB2 0.01 0.10 0.15 -0.04 2.15 2.37 3k5iA1 GLN 372 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 3k5iA1 GLN 372 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.34 3k5iA1 GLN 372 HG3 0.02 -0.05 -0.24 -0.04 2.39 2.08 3k5iA1 GLN 372 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 3k5iA1 GLN 372 HE22 0.03 -0.15 0.12 -0.04 7.69 7.65 3k5iA1 PRO 373 HA 0.02 0.01 0.45 -0.51 4.44 4.41 3k5iA1 PRO 373 HB2 0.01 0.08 -0.06 -0.04 2.28 2.27 3k5iA1 PRO 373 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 3k5iA1 PRO 373 HG2 0.02 0.15 0.03 -0.04 2.03 2.19 3k5iA1 PRO 373 HG3 0.02 -0.01 0.05 -0.04 2.03 2.05 3k5iA1 PRO 373 HD2 0.03 0.26 -0.48 -0.04 3.68 3.45 3k5iA1 PRO 373 HD3 0.03 0.19 -0.01 -0.04 3.65 3.81 3k5iA1 LEU 374 H 0.02 0.43 -0.27 -0.55 8.37 8.00 3k5iA1 LEU 374 HA 0.01 0.03 0.44 -0.75 4.35 4.08 3k5iA1 LEU 374 HB2 0.01 0.05 0.02 -0.04 1.64 1.69 3k5iA1 LEU 374 HB3 0.02 0.21 0.11 -0.04 1.64 1.93 3k5iA1 LEU 374 HG 0.01 -0.04 -0.28 -0.04 1.64 1.30 3k5iA1 LEU 374 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 3k5iA1 LEU 374 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 3k5iA1 ILE 375 H 0.02 0.50 -0.09 -0.55 8.25 8.13 3k5iA1 ILE 375 HA 0.02 0.03 0.43 -0.75 4.18 3.91 3k5iA1 ILE 375 HB 0.03 0.22 0.18 -0.04 1.89 2.28 3k5iA1 ILE 375 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.39 3k5iA1 ILE 375 HG13 0.02 0.18 -0.10 -0.04 1.21 1.28 3k5iA1 ILE 375 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 3k5iA1 ILE 375 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 3k5iA1 ASP 376 H 0.02 0.79 -0.07 -0.55 8.40 8.59 3k5iA1 ASP 376 HA 0.02 -0.02 0.31 -0.75 4.63 4.19 3k5iA1 ASP 376 HB2 0.02 0.14 0.24 -0.04 2.71 3.07 3k5iA1 ASP 376 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.60 3k5iA1 VAL 377 H 0.01 0.51 -0.21 -0.55 8.24 8.00 3k5iA1 VAL 377 HA 0.01 0.01 0.35 -0.75 4.13 3.74 3k5iA1 VAL 377 HB 0.01 0.09 0.17 -0.04 2.12 2.35 3k5iA1 VAL 377 HG13 0.00 -0.02 -0.31 -0.04 0.97 0.61 3k5iA1 VAL 377 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 3k5iA1 VAL 378 H 0.01 0.46 -0.35 -0.55 8.24 7.81 3k5iA1 VAL 378 HA 0.01 -0.05 0.37 -0.75 4.13 3.71 3k5iA1 VAL 378 HB 0.02 0.17 0.26 -0.04 2.12 2.53 3k5iA1 VAL 378 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3k5iA1 VAL 378 HG23 0.02 -0.04 -0.00 -0.04 0.95 0.89 3k5iA1 ASP 379 H 0.02 0.77 -0.18 -0.55 8.40 8.46 3k5iA1 ASP 379 HA 0.02 -0.01 0.38 -0.75 4.63 4.27 3k5iA1 ASP 379 HB2 0.02 0.16 0.13 -0.04 2.71 2.98 3k5iA1 ASP 379 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.57 3k5iA1 ARG 380 H 0.01 0.36 -0.28 -0.55 8.46 8.00 3k5iA1 ARG 380 HA 0.01 0.04 0.51 -0.75 4.34 4.15 3k5iA1 ARG 380 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 3k5iA1 ARG 380 HB3 0.01 -0.08 0.17 -0.04 1.80 1.86 3k5iA1 ARG 380 HG2 0.01 -0.07 0.02 -0.04 1.67 1.58 3k5iA1 ARG 380 HG3 0.01 0.10 0.07 -0.04 1.67 1.81 3k5iA1 ARG 380 HD2 0.01 0.03 -0.00 -0.04 3.22 3.22 3k5iA1 ARG 380 HD3 0.01 -0.08 0.01 -0.04 3.22 3.13 3k5iA1 ILE 381 H 0.02 0.59 -0.63 -0.55 8.25 7.68 3k5iA1 ILE 381 HA 0.01 0.05 0.23 -0.75 4.18 3.71 3k5iA1 ILE 381 HB 0.01 -0.22 0.12 -0.04 1.89 1.77 3k5iA1 ILE 381 HG12 0.01 0.33 -0.08 -0.04 1.49 1.71 3k5iA1 ILE 381 HG13 0.02 -0.07 0.02 -0.04 1.21 1.14 3k5iA1 ILE 381 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 3k5iA1 ILE 381 HD13 0.01 -0.06 -0.05 -0.04 0.88 0.74