============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 19 0.840 36.840 6.224 5.688 -99.200 -91.000 TRP 23 1.040 42.006 -3.093 13.638 -99.200 -91.000 TRP6 23 1.020 41.155 -1.760 15.397 -99.200 -91.000 TYR 39 0.840 64.341 0.155 31.555 -99.200 -91.000 TYR 40 0.840 62.162 5.835 30.679 -99.200 -91.000 HIS 53 0.900 46.753 9.905 15.723 -99.200 -91.000 PHE 58 1.000 40.107 5.989 10.216 -99.200 -91.000 HIS 60 0.900 46.813 13.319 4.067 -99.200 -91.000 TYR 66 0.840 34.514 18.413 2.272 -99.200 -91.000 PHE 76 1.000 41.676 22.198 3.221 -99.200 -91.000 PHE 83 1.000 37.360 23.290 11.146 -99.200 -91.000 TRP 84 1.040 30.751 17.125 11.730 -99.200 -91.000 TRP6 84 1.020 31.783 16.646 13.815 -99.200 -91.000 PHE 93 1.000 44.425 6.819 12.525 -99.200 -91.000 TYR 104 0.840 47.984 -3.563 24.634 -99.200 -91.000 PHE 116 1.000 44.248 23.333 21.199 -99.200 -91.000 PHE 119 1.000 49.861 26.697 8.741 -99.200 -91.000 PHE 125 1.000 49.411 22.867 19.676 -99.200 -91.000 HIS 143 0.900 43.485 14.574 16.229 -99.200 -91.000 TYR 154 0.840 38.355 26.720 6.425 -99.200 -91.000 TYR 165 0.840 53.720 25.407 18.785 -99.200 -91.000 TYR 177 0.840 60.526 13.339 13.508 -99.200 -91.000 TYR 200 0.840 74.410 23.898 6.257 -99.200 -91.000 TYR 205 0.840 72.914 10.855 -0.594 -99.200 -91.000 TYR 220 0.840 59.394 20.451 8.276 -99.200 -91.000 PHE 233 1.000 67.538 8.424 19.606 -99.200 -91.000 PHE 235 1.000 62.181 4.923 16.112 -99.200 -91.000 TYR 244 0.840 61.658 -1.779 26.059 -99.200 -91.000 PHE 258 1.000 72.219 19.660 14.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4oA1 MET 1 HA -0.02 -0.09 0.25 -0.75 4.52 3.90 3k4oA1 MET 1 HB2 0.02 -0.05 0.09 -0.04 2.15 2.17 3k4oA1 MET 1 HB3 -0.00 0.22 0.16 -0.04 2.03 2.36 3k4oA1 MET 1 HG2 0.01 0.10 0.05 -0.04 2.63 2.75 3k4oA1 MET 1 HG3 -0.09 -0.12 -0.07 -0.04 2.56 2.23 3k4oA1 MET 1 HE3 0.12 0.01 -0.06 -0.04 2.10 2.12 3k4oA1 LEU 2 H -0.04 0.12 0.20 -0.55 8.37 8.10 3k4oA1 LEU 2 HA -0.06 0.29 1.09 -0.75 4.35 4.91 3k4oA1 LEU 2 HB2 -0.04 0.06 0.01 -0.04 1.64 1.63 3k4oA1 LEU 2 HB3 -0.05 0.02 0.19 -0.04 1.64 1.75 3k4oA1 LEU 2 HG -0.06 -0.12 -0.39 -0.04 1.64 1.03 3k4oA1 LEU 2 HD13 -0.05 0.03 -0.16 -0.04 0.93 0.71 3k4oA1 LEU 2 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.59 3k4oA1 THR 3 H -0.08 0.77 0.38 -0.55 8.28 8.79 3k4oA1 THR 3 HA -0.09 0.22 1.09 -0.75 4.39 4.85 3k4oA1 THR 3 HB -0.10 0.05 0.11 -0.04 4.32 4.34 3k4oA1 THR 3 HG23 -0.08 -0.03 -0.24 -0.04 1.22 0.83 3k4oA1 ILE 4 H -0.10 0.58 0.33 -0.55 8.25 8.52 3k4oA1 ILE 4 HA -0.05 0.27 1.05 -0.75 4.18 4.69 3k4oA1 ILE 4 HB -0.11 -0.05 0.18 -0.04 1.89 1.87 3k4oA1 ILE 4 HG12 -0.05 0.04 -0.14 -0.04 1.49 1.30 3k4oA1 ILE 4 HG13 -0.07 0.01 -0.32 -0.04 1.21 0.79 3k4oA1 ILE 4 HG23 -0.06 -0.03 -0.21 -0.04 0.93 0.59 3k4oA1 ILE 4 HD13 -0.07 0.00 -0.22 -0.04 0.88 0.56 3k4oA1 LEU 5 H -0.03 0.78 0.33 -0.55 8.37 8.90 3k4oA1 LEU 5 HA -0.03 0.14 1.06 -0.75 4.35 4.77 3k4oA1 LEU 5 HB2 0.02 0.05 -0.04 -0.04 1.64 1.63 3k4oA1 LEU 5 HB3 0.01 0.08 0.14 -0.04 1.64 1.82 3k4oA1 LEU 5 HG 0.04 -0.10 -0.33 -0.04 1.64 1.21 3k4oA1 LEU 5 HD13 0.14 0.01 -0.11 -0.04 0.93 0.94 3k4oA1 LEU 5 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 3k4oA1 LYS 6 H -0.08 0.85 0.42 -0.55 8.42 9.05 3k4oA1 LYS 6 HA 0.02 0.18 0.91 -0.75 4.32 4.67 3k4oA1 LYS 6 HB2 -0.03 0.02 0.00 -0.04 1.87 1.81 3k4oA1 LYS 6 HB3 -0.06 0.08 0.28 -0.04 1.79 2.05 3k4oA1 LYS 6 HG2 0.28 -0.07 -0.11 -0.04 1.46 1.53 3k4oA1 LYS 6 HG3 0.12 -0.08 -0.36 -0.04 1.46 1.10 3k4oA1 LYS 6 HD2 0.08 0.30 -0.22 -0.04 1.69 1.81 3k4oA1 LYS 6 HD3 0.11 -0.03 -0.17 -0.04 1.68 1.54 3k4oA1 LYS 6 HE2 0.11 0.07 -0.33 -0.04 2.99 2.80 3k4oA1 LYS 6 HE3 0.10 -0.12 -0.18 -0.04 2.99 2.75 3k4oA1 LEU 7 H 0.06 0.84 0.40 -0.55 8.37 9.13 3k4oA1 LEU 7 HA 0.02 0.08 0.77 -0.75 4.35 4.47 3k4oA1 LEU 7 HB2 0.06 -0.03 0.31 -0.04 1.64 1.94 3k4oA1 LEU 7 HB3 0.02 -0.04 0.09 -0.04 1.64 1.66 3k4oA1 LEU 7 HG 0.04 0.09 0.01 -0.04 1.64 1.74 3k4oA1 LEU 7 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 3k4oA1 LEU 7 HD23 0.04 0.01 -0.14 -0.04 0.89 0.75 3k4oA1 GLY 8 H 0.02 0.59 0.16 -0.55 8.43 8.66 3k4oA1 GLY 8 HA2 0.09 0.10 0.83 -0.51 4.01 4.52 3k4oA1 GLY 8 HA3 0.07 -0.08 0.38 -0.51 4.01 3.87 3k4oA1 GLY 9 H 0.03 0.09 0.19 -0.55 8.43 8.20 3k4oA1 GLY 9 HA2 0.01 0.04 0.39 -0.51 4.01 3.95 3k4oA1 GLY 9 HA3 0.01 -0.07 0.48 -0.51 4.01 3.91 3k4oA1 SER 10 H 0.01 0.13 0.14 -0.55 8.46 8.19 3k4oA1 SER 10 HA 0.04 0.21 0.91 -0.75 4.49 4.89 3k4oA1 SER 10 HB2 0.00 0.10 0.26 -0.04 3.95 4.28 3k4oA1 SER 10 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 3k4oA1 ILE 11 H 0.03 0.51 -0.05 -0.55 8.25 8.19 3k4oA1 ILE 11 HA 0.02 0.09 0.35 -0.75 4.18 3.89 3k4oA1 ILE 11 HB 0.02 0.07 -0.08 -0.04 1.89 1.86 3k4oA1 ILE 11 HG12 0.03 0.33 -0.08 -0.04 1.49 1.73 3k4oA1 ILE 11 HG13 0.02 0.02 -0.32 -0.04 1.21 0.89 3k4oA1 ILE 11 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.65 3k4oA1 ILE 11 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 3k4oA1 LEU 12 H 0.07 0.06 -0.28 -0.55 8.37 7.67 3k4oA1 LEU 12 HA 0.01 0.23 0.87 -0.75 4.35 4.71 3k4oA1 LEU 12 HB2 0.21 -0.02 -0.04 -0.04 1.64 1.75 3k4oA1 LEU 12 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 3k4oA1 LEU 12 HG 0.03 -0.05 -0.14 -0.04 1.64 1.44 3k4oA1 LEU 12 HD13 -0.15 0.01 0.01 -0.04 0.93 0.76 3k4oA1 LEU 12 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.70 3k4oA1 SER 13 H 0.06 0.14 -0.19 -0.55 8.46 7.93 3k4oA1 SER 13 HA -0.01 0.04 0.47 -0.75 4.49 4.25 3k4oA1 SER 13 HB2 -0.02 0.26 -0.08 -0.04 3.95 4.07 3k4oA1 SER 13 HB3 -0.01 -0.16 -0.08 -0.04 3.93 3.65 3k4oA1 ASP 14 H -0.03 0.22 -0.04 -0.55 8.40 8.01 3k4oA1 ASP 14 HA -0.02 0.11 0.72 -0.75 4.63 4.68 3k4oA1 ASP 14 HB2 -0.01 0.07 0.06 -0.04 2.71 2.79 3k4oA1 ASP 14 HB3 -0.04 0.04 0.21 -0.04 2.70 2.88 3k4oA1 LYS 15 H -0.04 0.21 0.12 -0.55 8.42 8.16 3k4oA1 LYS 15 HA -0.09 0.03 0.09 -0.75 4.32 3.59 3k4oA1 LYS 15 HB2 -0.05 -0.01 0.01 -0.04 1.87 1.77 3k4oA1 LYS 15 HB3 -0.07 0.07 -0.06 -0.04 1.79 1.69 3k4oA1 LYS 15 HG2 -0.02 0.03 0.04 -0.04 1.46 1.47 3k4oA1 LYS 15 HG3 -0.03 0.00 -0.01 -0.04 1.46 1.39 3k4oA1 LYS 15 HD2 -0.02 -0.05 -0.60 -0.04 1.69 0.99 3k4oA1 LYS 15 HD3 0.07 -0.13 -0.03 -0.04 1.68 1.55 3k4oA1 LYS 15 HE2 -0.04 0.07 -0.07 -0.04 2.99 2.91 3k4oA1 LYS 15 HE3 0.20 -0.02 -0.02 -0.04 2.99 3.10 3k4oA1 ASN 16 H -0.06 -0.07 -0.48 -0.55 8.53 7.37 3k4oA1 ASN 16 HA -0.08 0.12 0.46 -0.75 4.76 4.50 3k4oA1 ASN 16 HB2 -0.05 -0.06 0.02 -0.04 2.88 2.75 3k4oA1 ASN 16 HB3 -0.05 0.06 -0.03 -0.04 2.79 2.73 3k4oA1 ASN 16 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.95 3k4oA1 ASN 16 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.65 3k4oA1 VAL 17 H -0.07 0.03 -0.09 -0.55 8.24 7.55 3k4oA1 VAL 17 HA -0.08 0.17 0.64 -0.75 4.13 4.10 3k4oA1 VAL 17 HB -0.05 -0.10 0.17 -0.04 2.12 2.10 3k4oA1 VAL 17 HG13 -0.03 0.04 -0.09 -0.04 0.97 0.85 3k4oA1 VAL 17 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 3k4oA1 PRO 18 HA -0.52 0.04 0.44 -0.51 4.44 3.89 3k4oA1 PRO 18 HB2 -0.46 0.03 0.02 -0.04 2.28 1.83 3k4oA1 PRO 18 HB3 -0.35 0.04 0.13 -0.04 2.02 1.80 3k4oA1 PRO 18 HG2 -0.09 0.00 0.11 -0.04 2.03 2.01 3k4oA1 PRO 18 HG3 -0.10 0.03 0.10 -0.04 2.03 2.03 3k4oA1 PRO 18 HD2 -0.09 -0.01 0.27 -0.04 3.68 3.82 3k4oA1 PRO 18 HD3 -0.13 0.28 0.30 -0.04 3.65 4.06 3k4oA1 TYR 19 H -0.88 0.46 0.25 -0.55 8.29 7.56 3k4oA1 TYR 19 HA -1.52 -0.03 0.17 -0.75 4.56 2.42 3k4oA1 TYR 19 HB2 -0.27 0.15 -0.01 -0.04 3.06 2.89 3k4oA1 TYR 19 HB3 -0.58 -0.05 0.14 -0.04 2.98 2.45 3k4oA1 TYR 19 HD2 -0.66 0.01 -0.06 -0.04 7.15 6.39 3k4oA1 TYR 19 HE2 -0.15 0.02 0.03 -0.04 6.85 6.71 3k4oA1 SER 20 H -0.22 0.36 -0.23 -0.55 8.46 7.81 3k4oA1 SER 20 HA 0.02 0.12 0.52 -0.75 4.49 4.39 3k4oA1 SER 20 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.89 3k4oA1 SER 20 HB3 -0.06 0.14 0.01 -0.04 3.93 3.98 3k4oA1 ILE 21 H -0.00 0.26 0.21 -0.55 8.25 8.16 3k4oA1 ILE 21 HA -0.10 0.24 0.93 -0.75 4.18 4.50 3k4oA1 ILE 21 HB -0.75 -0.02 0.13 -0.04 1.89 1.21 3k4oA1 ILE 21 HG12 0.18 0.07 -0.54 -0.04 1.49 1.16 3k4oA1 ILE 21 HG13 -0.18 0.02 -0.07 -0.04 1.21 0.95 3k4oA1 ILE 21 HG23 -1.42 -0.02 -0.19 -0.04 0.93 -0.74 3k4oA1 ILE 21 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 3k4oA1 LYS 22 H -0.10 0.74 0.04 -0.55 8.42 8.55 3k4oA1 LYS 22 HA 0.03 0.10 0.67 -0.75 4.32 4.36 3k4oA1 LYS 22 HB2 -0.00 0.12 0.08 -0.04 1.87 2.02 3k4oA1 LYS 22 HB3 0.03 -0.07 0.09 -0.04 1.79 1.79 3k4oA1 LYS 22 HG2 0.02 0.01 -0.14 -0.04 1.46 1.30 3k4oA1 LYS 22 HG3 -0.00 -0.11 -0.43 -0.04 1.46 0.88 3k4oA1 LYS 22 HD2 0.02 0.09 -0.34 -0.04 1.69 1.42 3k4oA1 LYS 22 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 3k4oA1 LYS 22 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.81 3k4oA1 LYS 22 HE3 0.01 -0.14 -0.40 -0.04 2.99 2.42 3k4oA1 TRP 23 H 0.14 0.45 -0.00 -0.55 7.97 8.01 3k4oA1 TRP 23 HA 0.06 0.09 0.29 -0.75 4.62 4.30 3k4oA1 TRP 23 HB2 0.05 -0.04 0.14 -0.04 3.23 3.34 3k4oA1 TRP 23 HB3 0.05 0.06 -0.00 -0.04 3.23 3.29 3k4oA1 TRP 23 HD1 0.05 0.01 0.14 -0.04 7.22 7.38 3k4oA1 TRP 23 HE1 0.07 0.03 0.07 -0.04 10.20 10.32 3k4oA1 TRP 23 HE3 0.05 -0.03 0.00 -0.04 7.59 7.57 3k4oA1 TRP 23 HZ2 0.08 0.03 0.01 -0.04 7.44 7.51 3k4oA1 TRP 23 HZ3 0.03 0.06 -0.01 -0.04 7.13 7.16 3k4oA1 TRP 23 HH2 0.04 0.02 -0.00 -0.04 7.19 7.21 3k4oA1 ASP 24 H 0.23 0.11 -0.09 -0.55 8.40 8.11 3k4oA1 ASP 24 HA 0.15 0.12 0.39 -0.75 4.63 4.54 3k4oA1 ASP 24 HB2 0.12 0.03 0.11 -0.04 2.71 2.92 3k4oA1 ASP 24 HB3 0.09 -0.03 0.06 -0.04 2.70 2.78 3k4oA1 ASN 25 H 0.08 0.10 -0.23 -0.55 8.53 7.93 3k4oA1 ASN 25 HA 0.04 0.05 0.45 -0.75 4.76 4.55 3k4oA1 ASN 25 HB2 0.04 -0.11 0.16 -0.04 2.88 2.93 3k4oA1 ASN 25 HB3 0.02 0.21 0.10 -0.04 2.79 3.08 3k4oA1 ASN 25 HD21 0.03 -0.11 0.01 -0.04 7.03 6.92 3k4oA1 ASN 25 HD22 0.02 0.49 0.18 -0.04 7.74 8.39 3k4oA1 LEU 26 H 0.04 0.59 -0.03 -0.55 8.37 8.43 3k4oA1 LEU 26 HA -0.02 -0.01 0.38 -0.75 4.35 3.95 3k4oA1 LEU 26 HB2 -0.08 -0.03 0.09 -0.04 1.64 1.58 3k4oA1 LEU 26 HB3 0.04 0.10 0.14 -0.04 1.64 1.88 3k4oA1 LEU 26 HG 0.05 0.04 -0.26 -0.04 1.64 1.42 3k4oA1 LEU 26 HD13 -0.10 -0.02 0.04 -0.04 0.93 0.81 3k4oA1 LEU 26 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.61 3k4oA1 GLU 27 H 0.12 0.54 -0.17 -0.55 8.60 8.54 3k4oA1 GLU 27 HA 0.06 0.08 0.49 -0.75 4.29 4.16 3k4oA1 GLU 27 HB2 0.14 0.05 0.13 -0.04 2.09 2.36 3k4oA1 GLU 27 HB3 0.23 -0.00 0.04 -0.04 1.99 2.22 3k4oA1 GLU 27 HG2 0.31 -0.00 0.01 -0.04 2.34 2.62 3k4oA1 GLU 27 HG3 0.28 0.26 0.10 -0.04 2.34 2.95 3k4oA1 ARG 28 H 0.02 0.47 -0.13 -0.55 8.46 8.27 3k4oA1 ARG 28 HA -0.06 0.05 0.48 -0.75 4.34 4.05 3k4oA1 ARG 28 HB2 0.02 0.03 0.14 -0.04 1.90 2.04 3k4oA1 ARG 28 HB3 0.01 0.11 0.20 -0.04 1.80 2.08 3k4oA1 ARG 28 HG2 0.00 -0.05 -0.23 -0.04 1.67 1.35 3k4oA1 ARG 28 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 3k4oA1 ARG 28 HD2 0.02 -0.15 -0.02 -0.04 3.22 3.03 3k4oA1 ARG 28 HD3 0.02 0.02 0.00 -0.04 3.22 3.23 3k4oA1 ILE 29 H -0.02 0.69 -0.09 -0.55 8.25 8.29 3k4oA1 ILE 29 HA 0.01 -0.07 0.39 -0.75 4.18 3.76 3k4oA1 ILE 29 HB -0.02 0.13 0.15 -0.04 1.89 2.11 3k4oA1 ILE 29 HG12 0.04 -0.07 0.02 -0.04 1.49 1.44 3k4oA1 ILE 29 HG13 0.02 0.11 0.06 -0.04 1.21 1.36 3k4oA1 ILE 29 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 3k4oA1 ILE 29 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.67 3k4oA1 ALA 30 H -0.11 0.56 -0.21 -0.55 8.40 8.09 3k4oA1 ALA 30 HA -0.08 -0.00 0.38 -0.75 4.34 3.88 3k4oA1 ALA 30 HB3 -0.21 0.05 0.05 -0.04 1.41 1.26 3k4oA1 MET 31 H -0.37 0.47 -0.25 -0.55 8.47 7.78 3k4oA1 MET 31 HA -0.33 0.07 0.40 -0.75 4.52 3.90 3k4oA1 MET 31 HB2 -0.14 0.10 0.26 -0.04 2.15 2.33 3k4oA1 MET 31 HB3 -0.10 -0.07 0.02 -0.04 2.03 1.84 3k4oA1 MET 31 HG2 -0.12 -0.01 0.06 -0.04 2.63 2.51 3k4oA1 MET 31 HG3 -0.53 0.27 0.11 -0.04 2.56 2.37 3k4oA1 MET 31 HE3 0.02 0.00 -0.24 -0.04 2.10 1.84 3k4oA1 GLU 32 H -0.06 0.59 -0.10 -0.55 8.60 8.47 3k4oA1 GLU 32 HA 0.02 0.01 0.45 -0.75 4.29 4.02 3k4oA1 GLU 32 HB2 0.05 0.15 0.12 -0.04 2.09 2.36 3k4oA1 GLU 32 HB3 0.14 -0.15 -0.02 -0.04 1.99 1.91 3k4oA1 GLU 32 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 3k4oA1 GLU 32 HG3 -0.01 0.27 0.09 -0.04 2.34 2.65 3k4oA1 ILE 33 H 0.01 0.56 -0.18 -0.55 8.25 8.09 3k4oA1 ILE 33 HA 0.08 0.01 0.36 -0.75 4.18 3.88 3k4oA1 ILE 33 HB 0.01 0.14 0.14 -0.04 1.89 2.14 3k4oA1 ILE 33 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.40 3k4oA1 ILE 33 HG13 0.03 0.12 0.02 -0.04 1.21 1.34 3k4oA1 ILE 33 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 3k4oA1 ILE 33 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 3k4oA1 LYS 34 H 0.01 0.55 -0.15 -0.55 8.42 8.28 3k4oA1 LYS 34 HA 0.08 0.06 0.42 -0.75 4.32 4.12 3k4oA1 LYS 34 HB2 0.09 0.05 0.12 -0.04 1.87 2.09 3k4oA1 LYS 34 HB3 0.05 0.06 0.21 -0.04 1.79 2.06 3k4oA1 LYS 34 HG2 0.14 0.07 0.06 -0.04 1.46 1.68 3k4oA1 LYS 34 HG3 0.09 -0.11 -0.18 -0.04 1.46 1.22 3k4oA1 LYS 34 HD2 0.09 -0.15 0.08 -0.04 1.69 1.67 3k4oA1 LYS 34 HD3 0.10 0.11 -0.06 -0.04 1.68 1.78 3k4oA1 LYS 34 HE2 0.08 0.07 0.02 -0.04 2.99 3.12 3k4oA1 LYS 34 HE3 0.08 -0.13 -0.01 -0.04 2.99 2.88 3k4oA1 ASN 35 H 0.06 0.68 -0.02 -0.55 8.53 8.71 3k4oA1 ASN 35 HA 0.09 0.00 0.38 -0.75 4.76 4.49 3k4oA1 ASN 35 HB2 0.03 0.05 0.18 -0.04 2.88 3.09 3k4oA1 ASN 35 HB3 -0.18 -0.06 0.01 -0.04 2.79 2.52 3k4oA1 ASN 35 HD21 -0.09 -0.06 -0.08 -0.04 7.03 6.76 3k4oA1 ASN 35 HD22 -0.19 -0.11 -0.06 -0.04 7.74 7.34 3k4oA1 ALA 36 H 0.27 0.54 -0.29 -0.55 8.40 8.37 3k4oA1 ALA 36 HA 0.34 -0.01 0.44 -0.75 4.34 4.35 3k4oA1 ALA 36 HB3 0.14 0.02 0.07 -0.04 1.41 1.60 3k4oA1 LEU 37 H 0.15 0.59 -0.05 -0.55 8.37 8.51 3k4oA1 LEU 37 HA 0.13 0.04 0.41 -0.75 4.35 4.18 3k4oA1 LEU 37 HB2 0.09 0.09 0.18 -0.04 1.64 1.96 3k4oA1 LEU 37 HB3 0.07 -0.01 0.05 -0.04 1.64 1.70 3k4oA1 LEU 37 HG 0.05 0.17 0.06 -0.04 1.64 1.88 3k4oA1 LEU 37 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3k4oA1 LEU 37 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 3k4oA1 ASP 38 H 0.17 0.57 -0.22 -0.55 8.40 8.38 3k4oA1 ASP 38 HA 0.10 0.04 0.49 -0.75 4.63 4.50 3k4oA1 ASP 38 HB2 0.14 0.12 0.16 -0.04 2.71 3.08 3k4oA1 ASP 38 HB3 0.10 -0.09 -0.01 -0.04 2.70 2.66 3k4oA1 TYR 39 H 0.33 0.51 -0.12 -0.55 8.29 8.46 3k4oA1 TYR 39 HA 0.06 -0.05 0.40 -0.75 4.56 4.22 3k4oA1 TYR 39 HB2 0.22 -0.01 0.14 -0.04 3.06 3.37 3k4oA1 TYR 39 HB3 0.11 0.20 0.22 -0.04 2.98 3.47 3k4oA1 TYR 39 HD2 -0.21 0.03 -0.06 -0.04 7.15 6.86 3k4oA1 TYR 39 HE2 -0.18 0.00 -0.04 -0.04 6.85 6.59 3k4oA1 TYR 40 H 0.42 0.60 -0.09 -0.55 8.29 8.67 3k4oA1 TYR 40 HA -0.07 -0.04 0.35 -0.75 4.56 4.05 3k4oA1 TYR 40 HB2 0.05 0.07 0.13 -0.04 3.06 3.28 3k4oA1 TYR 40 HB3 0.01 0.26 -0.02 -0.04 2.98 3.19 3k4oA1 TYR 40 HD2 0.07 0.21 -0.14 -0.04 7.15 7.25 3k4oA1 TYR 40 HE2 0.01 -0.02 -0.15 -0.04 6.85 6.65 3k4oA1 LYS 41 H 0.12 0.43 -0.27 -0.55 8.42 8.15 3k4oA1 LYS 41 HA 0.04 0.03 0.43 -0.75 4.32 4.07 3k4oA1 LYS 41 HB2 0.06 0.10 0.17 -0.04 1.87 2.16 3k4oA1 LYS 41 HB3 0.05 0.08 0.18 -0.04 1.79 2.06 3k4oA1 LYS 41 HG2 0.02 -0.04 -0.13 -0.04 1.46 1.27 3k4oA1 LYS 41 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 3k4oA1 LYS 41 HD2 0.04 0.04 0.03 -0.04 1.69 1.75 3k4oA1 LYS 41 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3k4oA1 LYS 41 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 3k4oA1 LYS 41 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 3k4oA1 ASN 42 H -0.03 0.58 -0.07 -0.55 8.53 8.46 3k4oA1 ASN 42 HA -0.04 0.01 0.50 -0.75 4.76 4.47 3k4oA1 ASN 42 HB2 -0.13 0.11 0.16 -0.04 2.88 2.99 3k4oA1 ASN 42 HB3 -0.07 -0.10 0.06 -0.04 2.79 2.65 3k4oA1 ASN 42 HD21 0.04 -0.09 -0.05 -0.04 7.03 6.89 3k4oA1 ASN 42 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.64 3k4oA1 GLN 43 H -0.26 0.56 -0.16 -0.55 8.47 8.07 3k4oA1 GLN 43 HA -0.18 0.02 0.54 -0.75 4.36 3.98 3k4oA1 GLN 43 HB2 -0.40 0.07 0.07 -0.04 2.15 1.85 3k4oA1 GLN 43 HB3 -0.26 -0.07 0.12 -0.04 2.02 1.77 3k4oA1 GLN 43 HG2 -0.96 0.17 0.03 -0.04 2.40 1.60 3k4oA1 GLN 43 HG3 -1.20 -0.06 -0.04 -0.04 2.39 1.05 3k4oA1 GLN 43 HE21 -0.10 -0.06 -0.03 -0.04 6.97 6.74 3k4oA1 GLN 43 HE22 -0.34 -0.02 -0.04 -0.04 7.69 7.25 3k4oA1 ASN 44 H -0.06 0.28 -0.87 -0.55 8.53 7.33 3k4oA1 ASN 44 HA -0.01 0.06 0.29 -0.75 4.76 4.35 3k4oA1 ASN 44 HB2 -0.03 0.04 -0.32 -0.04 2.88 2.52 3k4oA1 ASN 44 HB3 -0.01 -0.09 0.24 -0.04 2.79 2.88 3k4oA1 ASN 44 HD21 -0.02 -0.09 0.02 -0.04 7.03 6.90 3k4oA1 ASN 44 HD22 -0.03 0.02 -0.08 -0.04 7.74 7.60 3k4oA1 LYS 45 H 0.01 0.66 -0.17 -0.55 8.42 8.36 3k4oA1 LYS 45 HA 0.05 0.08 0.89 -0.75 4.32 4.59 3k4oA1 LYS 45 HB2 0.06 -0.05 0.05 -0.04 1.87 1.88 3k4oA1 LYS 45 HB3 0.16 0.03 -0.03 -0.04 1.79 1.91 3k4oA1 LYS 45 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.35 3k4oA1 LYS 45 HG3 -0.10 0.13 -0.17 -0.04 1.46 1.27 3k4oA1 LYS 45 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3k4oA1 LYS 45 HD3 -0.06 -0.05 -0.01 -0.04 1.68 1.51 3k4oA1 LYS 45 HE2 -0.32 -0.03 -0.03 -0.04 2.99 2.57 3k4oA1 LYS 45 HE3 -0.48 0.02 -0.04 -0.04 2.99 2.45 3k4oA1 GLU 46 H 0.06 0.09 0.12 -0.55 8.60 8.33 3k4oA1 GLU 46 HA 0.04 0.07 0.51 -0.75 4.29 4.16 3k4oA1 GLU 46 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 3k4oA1 GLU 46 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 3k4oA1 GLU 46 HG2 0.02 0.02 -0.02 -0.04 2.34 2.31 3k4oA1 GLU 46 HG3 0.02 -0.00 0.00 -0.04 2.34 2.32 3k4oA1 ILE 47 H -0.04 0.20 0.15 -0.55 8.25 8.01 3k4oA1 ILE 47 HA -0.13 0.29 0.80 -0.75 4.18 4.39 3k4oA1 ILE 47 HB -0.78 0.05 -0.19 -0.04 1.89 0.93 3k4oA1 ILE 47 HG12 -0.26 -0.02 -0.46 -0.04 1.49 0.71 3k4oA1 ILE 47 HG13 -0.33 0.05 -0.00 -0.04 1.21 0.89 3k4oA1 ILE 47 HG23 -0.29 -0.02 0.01 -0.04 0.93 0.59 3k4oA1 ILE 47 HD13 -0.72 -0.03 -0.11 -0.04 0.88 -0.02 3k4oA1 LYS 48 H -0.09 0.86 0.38 -0.55 8.42 9.02 3k4oA1 LYS 48 HA -0.05 0.16 0.86 -0.75 4.32 4.53 3k4oA1 LYS 48 HB2 -0.05 -0.03 0.12 -0.04 1.87 1.88 3k4oA1 LYS 48 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 3k4oA1 LYS 48 HG2 -0.03 0.14 -0.01 -0.04 1.46 1.52 3k4oA1 LYS 48 HG3 -0.03 0.00 -0.14 -0.04 1.46 1.25 3k4oA1 LYS 48 HD2 -0.03 0.00 -0.10 -0.04 1.69 1.52 3k4oA1 LYS 48 HD3 -0.02 -0.08 -0.08 -0.04 1.68 1.45 3k4oA1 LYS 48 HE2 -0.01 0.16 -0.16 -0.04 2.99 2.93 3k4oA1 LYS 48 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.85 3k4oA1 LEU 49 H -0.04 0.30 0.18 -0.55 8.37 8.26 3k4oA1 LEU 49 HA -0.06 0.31 1.12 -0.75 4.35 4.97 3k4oA1 LEU 49 HB2 -0.09 0.05 -0.20 -0.04 1.64 1.37 3k4oA1 LEU 49 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 3k4oA1 LEU 49 HG -0.01 -0.06 -0.41 -0.04 1.64 1.12 3k4oA1 LEU 49 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.82 3k4oA1 LEU 49 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.71 3k4oA1 ILE 50 H -0.03 0.58 0.40 -0.55 8.25 8.65 3k4oA1 ILE 50 HA 0.00 0.30 0.96 -0.75 4.18 4.68 3k4oA1 ILE 50 HB -0.02 -0.06 0.11 -0.04 1.89 1.88 3k4oA1 ILE 50 HG12 0.00 0.05 -0.03 -0.04 1.49 1.48 3k4oA1 ILE 50 HG13 -0.02 0.02 -0.32 -0.04 1.21 0.84 3k4oA1 ILE 50 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 3k4oA1 ILE 50 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 3k4oA1 LEU 51 H 0.02 0.69 0.32 -0.55 8.37 8.85 3k4oA1 LEU 51 HA 0.02 0.29 1.06 -0.75 4.35 4.96 3k4oA1 LEU 51 HB2 0.05 -0.03 0.11 -0.04 1.64 1.72 3k4oA1 LEU 51 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 3k4oA1 LEU 51 HG 0.02 0.07 -0.20 -0.04 1.64 1.48 3k4oA1 LEU 51 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 3k4oA1 LEU 51 HD23 0.02 0.01 -0.10 -0.04 0.89 0.77 3k4oA1 VAL 52 H 0.03 0.56 0.42 -0.55 8.24 8.71 3k4oA1 VAL 52 HA 0.01 0.47 1.03 -0.75 4.13 4.89 3k4oA1 VAL 52 HB 0.02 -0.09 0.01 -0.04 2.12 2.02 3k4oA1 VAL 52 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 3k4oA1 VAL 52 HG23 0.02 0.02 -0.33 -0.04 0.95 0.62 3k4oA1 HIS 53 H -0.17 0.58 0.41 -0.55 8.41 8.69 3k4oA1 HIS 53 HA 0.04 0.15 0.81 -0.75 4.63 4.88 3k4oA1 HIS 53 HB2 -0.04 -0.00 0.19 -0.04 3.26 3.36 3k4oA1 HIS 53 HB3 -0.06 0.04 -0.08 -0.04 3.20 3.06 3k4oA1 HIS 53 HD2 -0.08 0.04 -0.18 -0.04 6.97 6.70 3k4oA1 HIS 53 HE1 -0.23 -0.03 -0.14 -0.04 7.75 7.31 3k4oA1 GLY 54 H 0.22 0.25 0.22 -0.55 8.43 8.57 3k4oA1 GLY 54 HA2 0.09 0.02 0.78 -0.51 4.01 4.39 3k4oA1 GLY 54 HA3 0.16 -0.03 0.46 -0.51 4.01 4.08 3k4oA1 GLY 55 H 0.08 0.09 0.22 -0.55 8.43 8.27 3k4oA1 GLY 55 HA2 0.25 0.26 0.51 -0.51 4.01 4.52 3k4oA1 GLY 55 HA3 0.02 -0.06 0.40 -0.51 4.01 3.87 3k4oA1 GLY 56 H 0.14 -0.01 -0.14 -0.55 8.43 7.87 3k4oA1 GLY 56 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 3k4oA1 GLY 56 HA3 -0.18 0.12 0.29 -0.51 4.01 3.74 3k4oA1 ALA 57 H -0.20 0.22 0.02 -0.55 8.40 7.89 3k4oA1 ALA 57 HA -0.19 0.14 0.39 -0.75 4.34 3.93 3k4oA1 ALA 57 HB3 -0.29 0.05 0.03 -0.04 1.41 1.17 3k4oA1 PHE 58 H -0.09 0.45 -0.53 -0.55 8.34 7.62 3k4oA1 PHE 58 HA -0.00 0.18 0.91 -0.75 4.62 4.95 3k4oA1 PHE 58 HB2 -0.35 0.15 0.16 -0.04 3.15 3.07 3k4oA1 PHE 58 HB3 -0.06 0.03 -0.11 -0.04 3.06 2.88 3k4oA1 PHE 58 HD2 -0.44 -0.03 0.00 -0.04 7.28 6.77 3k4oA1 PHE 58 HE2 -0.13 0.08 -0.18 -0.04 7.38 7.11 3k4oA1 PHE 58 HZ 0.03 0.09 -0.09 -0.04 7.32 7.31 3k4oA1 GLY 59 H 0.02 0.24 -0.00 -0.55 8.43 8.14 3k4oA1 GLY 59 HA2 -0.02 0.13 0.42 -0.51 4.01 4.03 3k4oA1 GLY 59 HA3 -0.09 -0.07 0.34 -0.51 4.01 3.68 3k4oA1 HIS 60 H -0.15 0.08 -0.00 -0.55 8.41 7.79 3k4oA1 HIS 60 HA 0.00 -0.03 0.30 -0.75 4.63 4.14 3k4oA1 HIS 60 HB2 -0.06 0.13 0.05 -0.04 3.26 3.35 3k4oA1 HIS 60 HB3 -0.05 0.06 -0.06 -0.04 3.20 3.11 3k4oA1 HIS 60 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.94 3k4oA1 HIS 60 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.66 3k4oA1 PRO 61 HA -0.07 0.05 0.37 -0.51 4.44 4.27 3k4oA1 PRO 61 HB2 -0.30 0.11 -0.06 -0.04 2.28 1.98 3k4oA1 PRO 61 HB3 -0.28 0.03 0.05 -0.04 2.02 1.78 3k4oA1 PRO 61 HG2 -0.33 0.21 -0.06 -0.04 2.03 1.81 3k4oA1 PRO 61 HG3 -0.16 0.07 -0.02 -0.04 2.03 1.88 3k4oA1 PRO 61 HD2 -0.09 0.05 -0.99 -0.04 3.68 2.61 3k4oA1 PRO 61 HD3 0.01 0.05 -0.12 -0.04 3.65 3.54 3k4oA1 VAL 62 H -0.01 0.46 -0.26 -0.55 8.24 7.88 3k4oA1 VAL 62 HA 0.06 0.10 0.61 -0.75 4.13 4.14 3k4oA1 VAL 62 HB 0.03 0.08 0.21 -0.04 2.12 2.40 3k4oA1 VAL 62 HG13 0.09 0.01 -0.30 -0.04 0.97 0.72 3k4oA1 VAL 62 HG23 0.11 0.02 0.06 -0.04 0.95 1.10 3k4oA1 ALA 63 H 0.05 0.54 0.01 -0.55 8.40 8.45 3k4oA1 ALA 63 HA 0.25 0.01 0.32 -0.75 4.34 4.17 3k4oA1 ALA 63 HB3 0.14 -0.02 -0.04 -0.04 1.41 1.45 3k4oA1 LYS 64 H 0.06 0.64 -0.23 -0.55 8.42 8.33 3k4oA1 LYS 64 HA 0.00 -0.04 0.31 -0.75 4.32 3.83 3k4oA1 LYS 64 HB2 -0.02 0.16 0.02 -0.04 1.87 1.99 3k4oA1 LYS 64 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.69 3k4oA1 LYS 64 HG2 0.00 -0.10 -0.00 -0.04 1.46 1.32 3k4oA1 LYS 64 HG3 0.04 0.38 0.03 -0.04 1.46 1.87 3k4oA1 LYS 64 HD2 -0.04 0.05 -0.08 -0.04 1.69 1.58 3k4oA1 LYS 64 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 3k4oA1 LYS 64 HE2 -0.07 0.01 -0.08 -0.04 2.99 2.81 3k4oA1 LYS 64 HE3 -0.06 -0.04 -0.07 -0.04 2.99 2.78 3k4oA1 LYS 65 H -0.02 0.36 -0.41 -0.55 8.42 7.80 3k4oA1 LYS 65 HA -0.16 0.05 0.44 -0.75 4.32 3.89 3k4oA1 LYS 65 HB2 -0.49 0.08 0.06 -0.04 1.87 1.48 3k4oA1 LYS 65 HB3 -0.40 -0.07 0.10 -0.04 1.79 1.38 3k4oA1 LYS 65 HG2 -0.10 -0.05 0.06 -0.04 1.46 1.33 3k4oA1 LYS 65 HG3 -0.06 0.10 0.12 -0.04 1.46 1.58 3k4oA1 LYS 65 HD2 -0.01 0.01 0.07 -0.04 1.69 1.71 3k4oA1 LYS 65 HD3 0.01 0.02 0.11 -0.04 1.68 1.78 3k4oA1 LYS 65 HE2 -0.07 -0.02 0.03 -0.04 2.99 2.89 3k4oA1 LYS 65 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 3k4oA1 TYR 66 H 0.11 0.54 -0.28 -0.55 8.29 8.11 3k4oA1 TYR 66 HA 0.06 0.16 0.85 -0.75 4.56 4.88 3k4oA1 TYR 66 HB2 0.21 0.03 0.09 -0.04 3.06 3.35 3k4oA1 TYR 66 HB3 0.18 -0.01 0.21 -0.04 2.98 3.32 3k4oA1 TYR 66 HD2 0.05 0.15 -0.00 -0.04 7.15 7.31 3k4oA1 TYR 66 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 3k4oA1 LEU 67 H -0.01 0.44 -0.23 -0.55 8.37 8.02 3k4oA1 LEU 67 HA -0.25 0.15 0.99 -0.75 4.35 4.49 3k4oA1 LEU 67 HB2 -0.09 0.07 0.08 -0.04 1.64 1.66 3k4oA1 LEU 67 HB3 -0.18 -0.04 -0.07 -0.04 1.64 1.31 3k4oA1 LEU 67 HG -0.31 0.04 -0.26 -0.04 1.64 1.07 3k4oA1 LEU 67 HD13 -0.09 -0.03 -0.16 -0.04 0.93 0.60 3k4oA1 LEU 67 HD23 -1.06 0.00 -0.11 -0.04 0.89 -0.32 3k4oA1 LYS 68 H -0.13 0.44 0.36 -0.55 8.42 8.53 3k4oA1 LYS 68 HA -0.05 0.15 0.75 -0.75 4.32 4.42 3k4oA1 LYS 68 HB2 -0.01 0.03 -0.05 -0.04 1.87 1.80 3k4oA1 LYS 68 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 3k4oA1 LYS 68 HG2 -0.01 -0.01 -0.63 -0.04 1.46 0.77 3k4oA1 LYS 68 HG3 0.01 -0.06 -0.14 -0.04 1.46 1.22 3k4oA1 LYS 68 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.59 3k4oA1 LYS 68 HD3 -0.04 0.16 0.20 -0.04 1.68 1.97 3k4oA1 LYS 68 HE2 -0.04 0.12 -0.08 -0.04 2.99 2.95 3k4oA1 LYS 68 HE3 -0.01 -0.09 -0.04 -0.04 2.99 2.81 3k4oA1 ILE 69 H -0.03 0.22 0.14 -0.55 8.25 8.02 3k4oA1 ILE 69 HA -0.04 0.39 1.01 -0.75 4.18 4.79 3k4oA1 ILE 69 HB -0.03 -0.00 0.15 -0.04 1.89 1.97 3k4oA1 ILE 69 HG12 -0.05 -0.03 -0.22 -0.04 1.49 1.15 3k4oA1 ILE 69 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.06 3k4oA1 ILE 69 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.67 3k4oA1 ILE 69 HD13 -0.05 0.04 -0.19 -0.04 0.88 0.63 3k4oA1 GLU 70 H -0.01 0.77 0.19 -0.55 8.60 9.00 3k4oA1 GLU 70 HA -0.00 0.12 0.92 -0.75 4.29 4.57 3k4oA1 GLU 70 HB2 0.00 -0.00 -0.16 -0.04 2.09 1.89 3k4oA1 GLU 70 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 3k4oA1 GLU 70 HG2 0.01 0.03 -0.21 -0.04 2.34 2.13 3k4oA1 GLU 70 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 3k4oA1 ASP 71 H -0.00 0.17 0.10 -0.55 8.40 8.12 3k4oA1 ASP 71 HA -0.00 0.03 0.31 -0.75 4.63 4.21 3k4oA1 ASP 71 HB2 0.00 -0.04 -0.11 -0.04 2.71 2.52 3k4oA1 ASP 71 HB3 0.00 0.18 0.06 -0.04 2.70 2.91 3k4oA1 GLY 72 H -0.01 0.02 -0.26 -0.55 8.43 7.63 3k4oA1 GLY 72 HA2 -0.01 -0.03 0.19 -0.51 4.01 3.65 3k4oA1 GLY 72 HA3 -0.01 0.05 0.31 -0.51 4.01 3.86 3k4oA1 LYS 73 H -0.01 0.09 -0.26 -0.55 8.42 7.68 3k4oA1 LYS 73 HA -0.01 0.07 0.65 -0.75 4.32 4.27 3k4oA1 LYS 73 HB2 0.00 0.16 -0.04 -0.04 1.87 1.95 3k4oA1 LYS 73 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 3k4oA1 LYS 73 HG2 0.00 0.24 -0.59 -0.04 1.46 1.08 3k4oA1 LYS 73 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.31 3k4oA1 LYS 73 HD2 0.00 0.01 0.23 -0.04 1.69 1.90 3k4oA1 LYS 73 HD3 0.01 -0.03 0.06 -0.04 1.68 1.67 3k4oA1 LYS 73 HE2 0.02 -0.02 0.09 -0.04 2.99 3.04 3k4oA1 LYS 73 HE3 0.02 -0.05 0.06 -0.04 2.99 2.98 3k4oA1 LYS 74 H -0.02 0.13 0.16 -0.55 8.42 8.13 3k4oA1 LYS 74 HA -0.08 0.22 0.75 -0.75 4.32 4.47 3k4oA1 LYS 74 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.91 3k4oA1 LYS 74 HB3 -0.16 -0.01 0.03 -0.04 1.79 1.61 3k4oA1 LYS 74 HG2 -0.08 0.03 -0.03 -0.04 1.46 1.34 3k4oA1 LYS 74 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.37 3k4oA1 LYS 74 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 3k4oA1 LYS 74 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.51 3k4oA1 LYS 74 HE2 -0.06 0.02 -0.05 -0.04 2.99 2.86 3k4oA1 LYS 74 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 3k4oA1 ILE 75 H -0.11 0.59 0.40 -0.55 8.25 8.58 3k4oA1 ILE 75 HA 0.04 0.09 0.77 -0.75 4.18 4.32 3k4oA1 ILE 75 HB 0.02 0.07 -0.21 -0.04 1.89 1.73 3k4oA1 ILE 75 HG12 0.11 0.13 -0.18 -0.04 1.49 1.50 3k4oA1 ILE 75 HG13 0.10 -0.03 0.13 -0.04 1.21 1.37 3k4oA1 ILE 75 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 3k4oA1 ILE 75 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 3k4oA1 PHE 76 H 0.30 0.10 0.18 -0.55 8.34 8.37 3k4oA1 PHE 76 HA 0.10 0.43 0.91 -0.75 4.62 5.31 3k4oA1 PHE 76 HB2 0.31 -0.10 0.15 -0.04 3.15 3.48 3k4oA1 PHE 76 HB3 0.08 -0.00 -0.02 -0.04 3.06 3.07 3k4oA1 PHE 76 HD2 0.12 0.12 -0.09 -0.04 7.28 7.38 3k4oA1 PHE 76 HE2 0.02 -0.03 -0.17 -0.04 7.38 7.17 3k4oA1 PHE 76 HZ -0.02 -0.07 -0.13 -0.04 7.32 7.05 3k4oA1 ILE 77 H 0.27 0.68 0.31 -0.55 8.25 8.96 3k4oA1 ILE 77 HA 0.18 0.16 0.94 -0.75 4.18 4.71 3k4oA1 ILE 77 HB 0.10 -0.09 0.09 -0.04 1.89 1.95 3k4oA1 ILE 77 HG12 0.10 0.10 -0.16 -0.04 1.49 1.50 3k4oA1 ILE 77 HG13 0.16 -0.03 -0.32 -0.04 1.21 0.98 3k4oA1 ILE 77 HG23 0.08 0.04 -0.27 -0.04 0.93 0.73 3k4oA1 ILE 77 HD13 0.03 0.02 -0.08 -0.04 0.88 0.80 3k4oA1 ASN 78 H 0.13 0.20 0.16 -0.55 8.53 8.47 3k4oA1 ASN 78 HA 0.11 0.03 0.38 -0.75 4.76 4.53 3k4oA1 ASN 78 HB2 0.34 0.18 -0.04 -0.04 2.88 3.32 3k4oA1 ASN 78 HB3 0.21 -0.04 0.23 -0.04 2.79 3.15 3k4oA1 ASN 78 HD21 0.05 0.04 -0.01 -0.04 7.03 7.06 3k4oA1 ASN 78 HD22 0.06 0.10 -0.05 -0.04 7.74 7.81 3k4oA1 MET 79 H 0.07 0.18 -0.33 -0.55 8.47 7.84 3k4oA1 MET 79 HA -0.22 0.00 0.51 -0.75 4.52 4.05 3k4oA1 MET 79 HB2 -0.13 0.08 -0.05 -0.04 2.15 2.01 3k4oA1 MET 79 HB3 -0.55 -0.03 0.04 -0.04 2.03 1.45 3k4oA1 MET 79 HG2 0.03 0.03 -0.37 -0.04 2.63 2.28 3k4oA1 MET 79 HG3 -0.88 0.03 -0.13 -0.04 2.56 1.54 3k4oA1 MET 79 HE3 -0.88 0.00 -0.16 -0.04 2.10 1.02 3k4oA1 GLU 80 H 0.03 0.10 -0.39 -0.55 8.60 7.79 3k4oA1 GLU 80 HA 0.01 0.11 0.38 -0.75 4.29 4.04 3k4oA1 GLU 80 HB2 0.02 0.07 0.08 -0.04 2.09 2.22 3k4oA1 GLU 80 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 3k4oA1 GLU 80 HG2 0.05 0.07 -0.21 -0.04 2.34 2.21 3k4oA1 GLU 80 HG3 0.04 0.06 -0.03 -0.04 2.34 2.37 3k4oA1 LYS 81 H -0.00 0.18 -0.39 -0.55 8.42 7.66 3k4oA1 LYS 81 HA 0.08 0.20 0.85 -0.75 4.32 4.70 3k4oA1 LYS 81 HB2 0.16 0.12 0.14 -0.04 1.87 2.25 3k4oA1 LYS 81 HB3 0.15 0.01 -0.02 -0.04 1.79 1.89 3k4oA1 LYS 81 HG2 0.08 -0.06 -0.19 -0.04 1.46 1.25 3k4oA1 LYS 81 HG3 0.12 0.03 -0.01 -0.04 1.46 1.55 3k4oA1 LYS 81 HD2 0.13 -0.01 0.03 -0.04 1.69 1.80 3k4oA1 LYS 81 HD3 0.11 0.05 0.07 -0.04 1.68 1.87 3k4oA1 LYS 81 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 3k4oA1 LYS 81 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 3k4oA1 GLY 82 H -0.32 0.45 0.31 -0.55 8.43 8.32 3k4oA1 GLY 82 HA2 -1.57 0.07 0.35 -0.51 4.01 2.36 3k4oA1 GLY 82 HA3 -1.22 0.13 0.29 -0.51 4.01 2.70 3k4oA1 PHE 83 H -0.12 0.51 -0.03 -0.55 8.34 8.15 3k4oA1 PHE 83 HA -0.31 0.00 0.37 -0.75 4.62 3.93 3k4oA1 PHE 83 HB2 -0.32 0.04 0.10 -0.04 3.15 2.94 3k4oA1 PHE 83 HB3 -0.07 0.04 0.04 -0.04 3.06 3.03 3k4oA1 PHE 83 HD2 -0.17 -0.01 -0.17 -0.04 7.28 6.89 3k4oA1 PHE 83 HE2 0.07 -0.02 -0.16 -0.04 7.38 7.22 3k4oA1 PHE 83 HZ 0.00 0.18 0.05 -0.04 7.32 7.51 3k4oA1 TRP 84 H 0.28 0.23 -0.24 -0.55 7.97 7.69 3k4oA1 TRP 84 HA 0.04 0.04 0.42 -0.75 4.62 4.37 3k4oA1 TRP 84 HB2 0.04 0.03 0.06 -0.04 3.23 3.32 3k4oA1 TRP 84 HB3 -0.01 0.13 0.08 -0.04 3.23 3.38 3k4oA1 TRP 84 HD1 0.00 0.04 -0.06 -0.04 7.22 7.17 3k4oA1 TRP 84 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 3k4oA1 TRP 84 HE3 0.05 -0.02 0.04 -0.04 7.59 7.63 3k4oA1 TRP 84 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.43 3k4oA1 TRP 84 HZ3 0.03 0.01 -0.06 -0.04 7.13 7.08 3k4oA1 TRP 84 HH2 0.02 0.03 -0.03 -0.04 7.19 7.17 3k4oA1 GLU 85 H -0.08 0.51 -0.10 -0.55 8.60 8.38 3k4oA1 GLU 85 HA -0.45 0.03 0.40 -0.75 4.29 3.51 3k4oA1 GLU 85 HB2 -0.19 0.04 0.09 -0.04 2.09 1.98 3k4oA1 GLU 85 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.91 3k4oA1 GLU 85 HG2 0.03 0.24 0.05 -0.04 2.34 2.63 3k4oA1 GLU 85 HG3 0.14 -0.02 -0.04 -0.04 2.34 2.38 3k4oA1 ILE 86 H -0.27 0.58 -0.25 -0.55 8.25 7.76 3k4oA1 ILE 86 HA -0.14 0.06 0.52 -0.75 4.18 3.87 3k4oA1 ILE 86 HB -0.36 0.12 0.16 -0.04 1.89 1.77 3k4oA1 ILE 86 HG12 -0.04 -0.07 -0.14 -0.04 1.49 1.21 3k4oA1 ILE 86 HG13 -0.21 0.24 0.02 -0.04 1.21 1.22 3k4oA1 ILE 86 HG23 -0.19 -0.05 -0.07 -0.04 0.93 0.58 3k4oA1 ILE 86 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.59 3k4oA1 GLN 87 H -0.30 0.65 0.03 -0.55 8.47 8.31 3k4oA1 GLN 87 HA -0.16 -0.08 0.44 -0.75 4.36 3.79 3k4oA1 GLN 87 HB2 -0.01 0.12 0.25 -0.04 2.15 2.47 3k4oA1 GLN 87 HB3 0.06 -0.03 -0.04 -0.04 2.02 1.97 3k4oA1 GLN 87 HG2 -0.09 -0.11 0.09 -0.04 2.40 2.24 3k4oA1 GLN 87 HG3 -0.31 0.16 0.06 -0.04 2.39 2.26 3k4oA1 GLN 87 HE21 0.31 0.05 -0.10 -0.04 6.97 7.18 3k4oA1 GLN 87 HE22 0.19 -0.12 -0.08 -0.04 7.69 7.65 3k4oA1 ARG 88 H -0.79 0.81 -0.16 -0.55 8.46 7.76 3k4oA1 ARG 88 HA -0.62 -0.01 0.39 -0.75 4.34 3.35 3k4oA1 ARG 88 HB2 -1.99 0.09 0.09 -0.04 1.90 0.04 3k4oA1 ARG 88 HB3 -0.66 0.12 0.12 -0.04 1.80 1.34 3k4oA1 ARG 88 HG2 -0.28 -0.02 -0.12 -0.04 1.67 1.21 3k4oA1 ARG 88 HG3 -0.41 -0.03 0.02 -0.04 1.67 1.21 3k4oA1 ARG 88 HD2 -0.51 -0.01 -0.04 -0.04 3.22 2.62 3k4oA1 ARG 88 HD3 -0.28 0.01 -0.02 -0.04 3.22 2.89 3k4oA1 ALA 89 H -0.24 0.46 -0.18 -0.55 8.40 7.90 3k4oA1 ALA 89 HA 0.04 0.04 0.47 -0.75 4.34 4.13 3k4oA1 ALA 89 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 3k4oA1 MET 90 H -0.10 0.60 -0.07 -0.55 8.47 8.35 3k4oA1 MET 90 HA 0.00 -0.04 0.46 -0.75 4.52 4.20 3k4oA1 MET 90 HB2 -0.08 0.10 0.20 -0.04 2.15 2.33 3k4oA1 MET 90 HB3 -0.20 0.02 0.04 -0.04 2.03 1.85 3k4oA1 MET 90 HG2 -0.06 0.12 0.07 -0.04 2.63 2.72 3k4oA1 MET 90 HG3 0.01 -0.00 0.11 -0.04 2.56 2.63 3k4oA1 MET 90 HE3 0.17 0.00 -0.06 -0.04 2.10 2.17 3k4oA1 ARG 91 H -0.14 0.75 -0.05 -0.55 8.46 8.46 3k4oA1 ARG 91 HA -0.14 -0.02 0.41 -0.75 4.34 3.82 3k4oA1 ARG 91 HB2 -0.10 0.15 0.17 -0.04 1.90 2.08 3k4oA1 ARG 91 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 3k4oA1 ARG 91 HG2 0.07 -0.05 0.02 -0.04 1.67 1.67 3k4oA1 ARG 91 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 3k4oA1 ARG 91 HD2 0.21 -0.07 -0.08 -0.04 3.22 3.24 3k4oA1 ARG 91 HD3 -0.05 0.02 -0.23 -0.04 3.22 2.91 3k4oA1 ARG 92 H -0.08 0.47 -0.30 -0.55 8.46 7.99 3k4oA1 ARG 92 HA -0.05 0.03 0.46 -0.75 4.34 4.03 3k4oA1 ARG 92 HB2 -0.01 0.05 0.13 -0.04 1.90 2.02 3k4oA1 ARG 92 HB3 0.03 0.15 0.19 -0.04 1.80 2.13 3k4oA1 ARG 92 HG2 0.14 0.01 -0.00 -0.04 1.67 1.78 3k4oA1 ARG 92 HG3 -0.03 -0.03 -0.22 -0.04 1.67 1.36 3k4oA1 ARG 92 HD2 0.07 -0.00 -0.00 -0.04 3.22 3.25 3k4oA1 ARG 92 HD3 0.00 -0.07 0.10 -0.04 3.22 3.21 3k4oA1 PHE 93 H -0.18 0.46 -0.06 -0.55 8.34 8.01 3k4oA1 PHE 93 HA -0.83 0.02 0.40 -0.75 4.62 3.46 3k4oA1 PHE 93 HB2 -0.84 0.04 0.15 -0.04 3.15 2.46 3k4oA1 PHE 93 HB3 -0.27 0.09 0.16 -0.04 3.06 2.99 3k4oA1 PHE 93 HD2 -0.37 0.02 0.03 -0.04 7.28 6.92 3k4oA1 PHE 93 HE2 -0.08 0.06 -0.12 -0.04 7.38 7.19 3k4oA1 PHE 93 HZ -0.09 -0.13 -0.20 -0.04 7.32 6.85 3k4oA1 ASN 94 H -0.17 0.66 -0.16 -0.55 8.53 8.31 3k4oA1 ASN 94 HA -0.18 -0.02 0.34 -0.75 4.76 4.15 3k4oA1 ASN 94 HB2 -0.40 0.03 0.05 -0.04 2.88 2.51 3k4oA1 ASN 94 HB3 -0.16 0.10 0.10 -0.04 2.79 2.79 3k4oA1 ASN 94 HD21 0.21 0.13 -0.06 -0.04 7.03 7.27 3k4oA1 ASN 94 HD22 0.49 -0.06 -0.08 -0.04 7.74 8.05 3k4oA1 ASN 95 H -0.10 0.60 -0.17 -0.55 8.53 8.31 3k4oA1 ASN 95 HA -0.02 -0.01 0.37 -0.75 4.76 4.35 3k4oA1 ASN 95 HB2 -0.04 0.15 0.26 -0.04 2.88 3.21 3k4oA1 ASN 95 HB3 -0.00 -0.04 -0.05 -0.04 2.79 2.66 3k4oA1 ASN 95 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.92 3k4oA1 ASN 95 HD22 -0.02 0.31 0.12 -0.04 7.74 8.11 3k4oA1 ILE 96 H -0.13 0.55 -0.18 -0.55 8.25 7.95 3k4oA1 ILE 96 HA 0.04 0.01 0.38 -0.75 4.18 3.85 3k4oA1 ILE 96 HB -0.23 0.13 0.16 -0.04 1.89 1.90 3k4oA1 ILE 96 HG12 0.13 -0.05 0.03 -0.04 1.49 1.55 3k4oA1 ILE 96 HG13 -0.04 0.21 0.11 -0.04 1.21 1.45 3k4oA1 ILE 96 HG23 -0.22 -0.03 -0.12 -0.04 0.93 0.51 3k4oA1 ILE 96 HD13 -0.06 -0.03 -0.06 -0.04 0.88 0.69 3k4oA1 ILE 97 H -0.35 0.56 -0.10 -0.55 8.25 7.81 3k4oA1 ILE 97 HA -0.21 -0.00 0.45 -0.75 4.18 3.66 3k4oA1 ILE 97 HB -0.49 0.09 0.12 -0.04 1.89 1.57 3k4oA1 ILE 97 HG12 -0.57 -0.07 0.01 -0.04 1.49 0.82 3k4oA1 ILE 97 HG13 -0.88 0.10 0.05 -0.04 1.21 0.43 3k4oA1 ILE 97 HG23 -0.25 -0.01 -0.15 -0.04 0.93 0.48 3k4oA1 ILE 97 HD13 -1.79 -0.03 -0.08 -0.04 0.88 -1.06 3k4oA1 ILE 98 H -0.10 0.71 -0.09 -0.55 8.25 8.22 3k4oA1 ILE 98 HA -0.01 0.01 0.38 -0.75 4.18 3.80 3k4oA1 ILE 98 HB -0.01 0.08 0.09 -0.04 1.89 2.01 3k4oA1 ILE 98 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.35 3k4oA1 ILE 98 HG13 -0.01 0.06 0.02 -0.04 1.21 1.23 3k4oA1 ILE 98 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 3k4oA1 ILE 98 HD13 0.05 -0.02 -0.25 -0.04 0.88 0.62 3k4oA1 ASP 99 H -0.00 0.70 -0.11 -0.55 8.40 8.44 3k4oA1 ASP 99 HA 0.03 0.03 0.39 -0.75 4.63 4.32 3k4oA1 ASP 99 HB2 0.06 0.10 0.17 -0.04 2.71 3.00 3k4oA1 ASP 99 HB3 0.07 -0.06 -0.04 -0.04 2.70 2.63 3k4oA1 THR 100 H 0.06 0.53 -0.19 -0.55 8.28 8.13 3k4oA1 THR 100 HA 0.15 0.01 0.43 -0.75 4.39 4.23 3k4oA1 THR 100 HB 0.07 0.09 0.12 -0.04 4.32 4.56 3k4oA1 THR 100 HG23 0.26 -0.03 -0.11 -0.04 1.22 1.29 3k4oA1 LEU 101 H 0.05 0.57 -0.09 -0.55 8.37 8.36 3k4oA1 LEU 101 HA 0.13 -0.02 0.41 -0.75 4.35 4.11 3k4oA1 LEU 101 HB2 0.04 0.11 0.17 -0.04 1.64 1.91 3k4oA1 LEU 101 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 3k4oA1 LEU 101 HG -0.01 0.21 0.08 -0.04 1.64 1.88 3k4oA1 LEU 101 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 3k4oA1 LEU 101 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 3k4oA1 GLN 102 H 0.06 0.65 -0.09 -0.55 8.47 8.54 3k4oA1 GLN 102 HA 0.05 0.16 0.54 -0.75 4.36 4.36 3k4oA1 GLN 102 HB2 0.03 0.09 0.19 -0.04 2.15 2.43 3k4oA1 GLN 102 HB3 0.03 -0.08 0.05 -0.04 2.02 1.97 3k4oA1 GLN 102 HG2 0.03 -0.01 0.15 -0.04 2.40 2.53 3k4oA1 GLN 102 HG3 0.03 -0.09 0.02 -0.04 2.39 2.31 3k4oA1 GLN 102 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.87 3k4oA1 GLN 102 HE22 0.03 0.38 0.09 -0.04 7.69 8.14 3k4oA1 SER 103 H 0.07 0.41 -0.38 -0.55 8.46 8.01 3k4oA1 SER 103 HA -0.05 0.02 0.45 -0.75 4.49 4.15 3k4oA1 SER 103 HB2 -0.14 -0.10 0.14 -0.04 3.95 3.81 3k4oA1 SER 103 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 3k4oA1 TYR 104 H 0.17 0.45 -0.51 -0.55 8.29 7.85 3k4oA1 TYR 104 HA 0.02 0.12 0.81 -0.75 4.56 4.76 3k4oA1 TYR 104 HB2 0.03 0.10 0.08 -0.04 3.06 3.23 3k4oA1 TYR 104 HB3 0.03 -0.05 0.14 -0.04 2.98 3.06 3k4oA1 TYR 104 HD2 0.03 0.16 0.00 -0.04 7.15 7.30 3k4oA1 TYR 104 HE2 0.04 -0.07 -0.01 -0.04 6.85 6.78 3k4oA1 ASP 105 H 0.05 0.45 -0.38 -0.55 8.40 7.97 3k4oA1 ASP 105 HA 0.04 0.10 0.31 -0.75 4.63 4.32 3k4oA1 ASP 105 HB2 0.06 0.10 -0.16 -0.04 2.71 2.67 3k4oA1 ASP 105 HB3 0.04 -0.03 0.21 -0.04 2.70 2.88 3k4oA1 ILE 106 H 0.09 0.37 -0.10 -0.55 8.25 8.06 3k4oA1 ILE 106 HA 0.05 0.19 0.66 -0.75 4.18 4.33 3k4oA1 ILE 106 HB 0.07 -0.08 -0.05 -0.04 1.89 1.79 3k4oA1 ILE 106 HG12 0.06 0.02 -0.10 -0.04 1.49 1.43 3k4oA1 ILE 106 HG13 0.11 0.10 -0.20 -0.04 1.21 1.18 3k4oA1 ILE 106 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.73 3k4oA1 ILE 106 HD13 0.05 0.00 0.05 -0.04 0.88 0.94 3k4oA1 PRO 107 HA 0.03 0.10 0.46 -0.51 4.44 4.52 3k4oA1 PRO 107 HB2 0.02 -0.05 0.25 -0.04 2.28 2.45 3k4oA1 PRO 107 HB3 0.02 0.02 0.10 -0.04 2.02 2.13 3k4oA1 PRO 107 HG2 0.02 -0.06 0.10 -0.04 2.03 2.05 3k4oA1 PRO 107 HG3 0.02 0.20 0.17 -0.04 2.03 2.38 3k4oA1 PRO 107 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 3k4oA1 PRO 107 HD3 0.03 0.27 0.20 -0.04 3.65 4.12 3k4oA1 ALA 108 H 0.03 0.50 -0.13 -0.55 8.40 8.25 3k4oA1 ALA 108 HA 0.03 0.33 0.55 -0.75 4.34 4.50 3k4oA1 ALA 108 HB3 0.03 -0.03 0.04 -0.04 1.41 1.42 3k4oA1 VAL 109 H 0.03 0.48 0.32 -0.55 8.24 8.52 3k4oA1 VAL 109 HA 0.03 0.14 0.71 -0.75 4.13 4.26 3k4oA1 VAL 109 HB 0.03 -0.05 0.02 -0.04 2.12 2.08 3k4oA1 VAL 109 HG13 0.02 0.04 -0.25 -0.04 0.97 0.74 3k4oA1 VAL 109 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.65 3k4oA1 SER 110 H 0.04 0.15 0.12 -0.55 8.46 8.23 3k4oA1 SER 110 HA 0.09 0.28 0.97 -0.75 4.49 5.08 3k4oA1 SER 110 HB2 0.07 0.03 -0.01 -0.04 3.95 3.99 3k4oA1 SER 110 HB3 0.06 -0.01 0.11 -0.04 3.93 4.06 3k4oA1 ILE 111 H 0.10 0.66 0.28 -0.55 8.25 8.74 3k4oA1 ILE 111 HA 0.09 0.15 0.83 -0.75 4.18 4.50 3k4oA1 ILE 111 HB 0.08 -0.04 0.06 -0.04 1.89 1.95 3k4oA1 ILE 111 HG12 0.08 -0.00 -0.30 -0.04 1.49 1.22 3k4oA1 ILE 111 HG13 0.12 0.00 -0.17 -0.04 1.21 1.12 3k4oA1 ILE 111 HG23 0.26 -0.01 -0.18 -0.04 0.93 0.96 3k4oA1 ILE 111 HD13 0.06 0.06 -0.19 -0.04 0.88 0.77 3k4oA1 GLN 112 H 0.15 0.23 0.00 -0.55 8.47 8.31 3k4oA1 GLN 112 HA -0.19 0.20 0.82 -0.75 4.36 4.44 3k4oA1 GLN 112 HB2 0.21 0.06 -0.03 -0.04 2.15 2.35 3k4oA1 GLN 112 HB3 0.15 0.03 0.16 -0.04 2.02 2.32 3k4oA1 GLN 112 HG2 0.11 -0.20 -0.13 -0.04 2.40 2.13 3k4oA1 GLN 112 HG3 0.22 0.04 0.01 -0.04 2.39 2.61 3k4oA1 GLN 112 HE21 0.17 0.06 -0.02 -0.04 6.97 7.14 3k4oA1 GLN 112 HE22 0.16 -0.08 -0.01 -0.04 7.69 7.72 3k4oA1 PRO 113 HA -0.91 0.05 0.38 -0.51 4.44 3.45 3k4oA1 PRO 113 HB2 -0.32 0.01 0.01 -0.04 2.28 1.94 3k4oA1 PRO 113 HB3 -0.54 0.01 0.01 -0.04 2.02 1.46 3k4oA1 PRO 113 HG2 -0.32 0.25 0.08 -0.04 2.03 2.00 3k4oA1 PRO 113 HG3 -0.34 0.01 -0.01 -0.04 2.03 1.66 3k4oA1 PRO 113 HD2 -0.59 0.09 0.21 -0.04 3.68 3.34 3k4oA1 PRO 113 HD3 -0.52 0.44 0.32 -0.04 3.65 3.86 3k4oA1 SER 114 H -0.13 0.11 -0.12 -0.55 8.46 7.77 3k4oA1 SER 114 HA -0.02 0.12 0.49 -0.75 4.49 4.32 3k4oA1 SER 114 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 3k4oA1 SER 114 HB3 -0.16 0.06 0.23 -0.04 3.93 4.02 3k4oA1 SER 115 H 0.10 0.27 -0.44 -0.55 8.46 7.85 3k4oA1 SER 115 HA 0.16 0.10 0.56 -0.75 4.49 4.56 3k4oA1 SER 115 HB2 0.31 0.12 0.09 -0.04 3.95 4.42 3k4oA1 SER 115 HB3 0.16 -0.00 0.07 -0.04 3.93 4.12 3k4oA1 PHE 116 H -0.14 0.33 0.00 -0.55 8.34 7.98 3k4oA1 PHE 116 HA -0.02 0.17 0.76 -0.75 4.62 4.77 3k4oA1 PHE 116 HB2 -0.03 -0.06 0.11 -0.04 3.15 3.13 3k4oA1 PHE 116 HB3 -0.03 0.05 -0.26 -0.04 3.06 2.79 3k4oA1 PHE 116 HD2 -0.05 -0.11 -0.07 -0.04 7.28 7.01 3k4oA1 PHE 116 HE2 -0.05 0.03 -0.26 -0.04 7.38 7.07 3k4oA1 PHE 116 HZ -0.13 -0.02 -0.16 -0.04 7.32 6.96 3k4oA1 VAL 117 H -0.55 0.54 0.28 -0.55 8.24 7.96 3k4oA1 VAL 117 HA -0.36 0.37 0.99 -0.75 4.13 4.38 3k4oA1 VAL 117 HB -0.54 -0.02 0.06 -0.04 2.12 1.57 3k4oA1 VAL 117 HG13 -0.24 -0.01 -0.24 -0.04 0.97 0.44 3k4oA1 VAL 117 HG23 -1.67 -0.03 0.02 -0.04 0.95 -0.77 3k4oA1 VAL 118 H -0.09 0.51 0.33 -0.55 8.24 8.44 3k4oA1 VAL 118 HA 0.00 0.35 0.95 -0.75 4.13 4.68 3k4oA1 VAL 118 HB -0.01 -0.08 0.13 -0.04 2.12 2.12 3k4oA1 VAL 118 HG13 -0.01 -0.01 -0.37 -0.04 0.97 0.54 3k4oA1 VAL 118 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 3k4oA1 PHE 119 H 0.15 0.65 0.13 -0.55 8.34 8.71 3k4oA1 PHE 119 HA -0.04 0.06 0.60 -0.75 4.62 4.47 3k4oA1 PHE 119 HB2 -0.03 -0.01 -0.11 -0.04 3.15 2.96 3k4oA1 PHE 119 HB3 -0.01 -0.04 -0.04 -0.04 3.06 2.93 3k4oA1 PHE 119 HD2 -0.00 -0.05 -0.14 -0.04 7.28 7.05 3k4oA1 PHE 119 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 3k4oA1 PHE 119 HZ 0.02 -0.00 -0.08 -0.04 7.32 7.21 3k4oA1 GLY 120 H -0.28 0.21 -0.04 -0.55 8.43 7.77 3k4oA1 GLY 120 HA2 -0.23 0.13 0.75 -0.51 4.01 4.15 3k4oA1 GLY 120 HA3 -0.16 0.08 0.22 -0.51 4.01 3.64 3k4oA1 ASP 121 H -0.14 0.17 0.09 -0.55 8.40 7.98 3k4oA1 ASP 121 HA -0.18 0.08 0.40 -0.75 4.63 4.19 3k4oA1 ASP 121 HB2 -0.06 0.00 0.07 -0.04 2.71 2.68 3k4oA1 ASP 121 HB3 -0.05 0.05 0.05 -0.04 2.70 2.71 3k4oA1 LYS 122 H -0.10 0.06 -0.33 -0.55 8.42 7.49 3k4oA1 LYS 122 HA -0.01 0.16 0.74 -0.75 4.32 4.45 3k4oA1 LYS 122 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.82 3k4oA1 LYS 122 HB3 0.03 0.10 -0.02 -0.04 1.79 1.86 3k4oA1 LYS 122 HG2 0.01 0.11 -0.06 -0.04 1.46 1.47 3k4oA1 LYS 122 HG3 -0.01 -0.10 -0.26 -0.04 1.46 1.05 3k4oA1 LYS 122 HD2 0.03 0.04 -0.03 -0.04 1.69 1.69 3k4oA1 LYS 122 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 3k4oA1 LYS 122 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3k4oA1 LYS 122 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3k4oA1 LEU 123 H -0.03 0.15 -0.02 -0.55 8.37 7.92 3k4oA1 LEU 123 HA -0.09 0.02 0.44 -0.75 4.35 3.96 3k4oA1 LEU 123 HB2 -0.31 0.01 0.01 -0.04 1.64 1.30 3k4oA1 LEU 123 HB3 -0.20 0.03 -0.20 -0.04 1.64 1.23 3k4oA1 LEU 123 HG 0.11 -0.03 -0.06 -0.04 1.64 1.61 3k4oA1 LEU 123 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 3k4oA1 LEU 123 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.65 3k4oA1 ILE 124 H -0.04 0.55 0.32 -0.55 8.25 8.54 3k4oA1 ILE 124 HA 0.07 0.14 0.75 -0.75 4.18 4.39 3k4oA1 ILE 124 HB -0.00 -0.13 0.32 -0.04 1.89 2.03 3k4oA1 ILE 124 HG12 0.02 0.07 0.00 -0.04 1.49 1.54 3k4oA1 ILE 124 HG13 -0.01 0.03 0.03 -0.04 1.21 1.22 3k4oA1 ILE 124 HG23 0.06 0.01 -0.01 -0.04 0.93 0.94 3k4oA1 ILE 124 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 3k4oA1 PHE 125 H 0.22 0.28 -0.13 -0.55 8.34 8.16 3k4oA1 PHE 125 HA -0.03 0.12 0.60 -0.75 4.62 4.55 3k4oA1 PHE 125 HB2 -0.41 -0.03 -0.41 -0.04 3.15 2.26 3k4oA1 PHE 125 HB3 -0.44 0.05 -0.05 -0.04 3.06 2.57 3k4oA1 PHE 125 HD2 -0.05 0.03 -0.49 -0.04 7.28 6.72 3k4oA1 PHE 125 HE2 0.14 -0.01 -0.16 -0.04 7.38 7.31 3k4oA1 PHE 125 HZ 0.08 -0.00 -0.13 -0.04 7.32 7.23 3k4oA1 ASP 126 H 0.44 0.21 -0.00 -0.55 8.40 8.50 3k4oA1 ASP 126 HA 0.25 0.08 0.49 -0.75 4.63 4.69 3k4oA1 ASP 126 HB2 0.20 0.07 0.11 -0.04 2.71 3.05 3k4oA1 ASP 126 HB3 0.21 0.01 0.13 -0.04 2.70 3.01 3k4oA1 THR 127 H 0.16 0.24 0.18 -0.55 8.28 8.31 3k4oA1 THR 127 HA 0.24 0.17 0.78 -0.75 4.39 4.82 3k4oA1 THR 127 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 3k4oA1 THR 127 HG23 -0.07 0.06 -0.11 -0.04 1.22 1.06 3k4oA1 SER 128 H 0.08 0.08 -0.22 -0.55 8.46 7.86 3k4oA1 SER 128 HA 0.02 0.14 0.38 -0.75 4.49 4.28 3k4oA1 SER 128 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 3k4oA1 SER 128 HB3 0.01 0.08 -0.02 -0.04 3.93 3.96 3k4oA1 ALA 129 H -0.00 0.12 -0.18 -0.55 8.40 7.79 3k4oA1 ALA 129 HA -0.01 0.10 0.36 -0.75 4.34 4.04 3k4oA1 ALA 129 HB3 -0.06 0.02 0.00 -0.04 1.41 1.33 3k4oA1 ILE 130 H 0.05 0.05 -0.31 -0.55 8.25 7.49 3k4oA1 ILE 130 HA 0.04 0.05 0.33 -0.75 4.18 3.83 3k4oA1 ILE 130 HB 0.07 0.09 0.07 -0.04 1.89 2.07 3k4oA1 ILE 130 HG12 0.11 0.01 -0.05 -0.04 1.49 1.51 3k4oA1 ILE 130 HG13 0.15 -0.08 -0.02 -0.04 1.21 1.22 3k4oA1 ILE 130 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 3k4oA1 ILE 130 HD13 0.24 0.00 -0.08 -0.04 0.88 1.00 3k4oA1 LYS 131 H 0.02 0.53 -0.17 -0.55 8.42 8.24 3k4oA1 LYS 131 HA -0.00 0.06 0.38 -0.75 4.32 4.00 3k4oA1 LYS 131 HB2 0.00 0.08 0.14 -0.04 1.87 2.06 3k4oA1 LYS 131 HB3 -0.01 0.00 0.01 -0.04 1.79 1.76 3k4oA1 LYS 131 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 3k4oA1 LYS 131 HG3 0.00 0.19 0.05 -0.04 1.46 1.67 3k4oA1 LYS 131 HD2 0.00 -0.10 -0.07 -0.04 1.69 1.48 3k4oA1 LYS 131 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.64 3k4oA1 LYS 131 HE2 -0.03 0.11 -0.04 -0.04 2.99 2.99 3k4oA1 LYS 131 HE3 -0.01 -0.14 -0.12 -0.04 2.99 2.68 3k4oA1 GLU 132 H 0.00 0.42 -0.17 -0.55 8.60 8.31 3k4oA1 GLU 132 HA -0.00 0.04 0.43 -0.75 4.29 4.01 3k4oA1 GLU 132 HB2 -0.00 0.08 0.15 -0.04 2.09 2.27 3k4oA1 GLU 132 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 3k4oA1 GLU 132 HG2 -0.00 0.10 0.05 -0.04 2.34 2.45 3k4oA1 GLU 132 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.21 3k4oA1 MET 133 H 0.00 0.49 -0.18 -0.55 8.47 8.24 3k4oA1 MET 133 HA 0.00 0.02 0.43 -0.75 4.52 4.22 3k4oA1 MET 133 HB2 0.01 0.11 0.10 -0.04 2.15 2.33 3k4oA1 MET 133 HB3 0.01 -0.03 -0.09 -0.04 2.03 1.87 3k4oA1 MET 133 HG2 0.01 -0.04 -0.06 -0.04 2.63 2.50 3k4oA1 MET 133 HG3 0.00 0.26 -0.01 -0.04 2.56 2.77 3k4oA1 MET 133 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.91 3k4oA1 LEU 134 H 0.00 0.55 -0.08 -0.55 8.37 8.29 3k4oA1 LEU 134 HA -0.01 0.20 0.47 -0.75 4.35 4.26 3k4oA1 LEU 134 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 3k4oA1 LEU 134 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 3k4oA1 LEU 134 HG -0.00 0.07 0.04 -0.04 1.64 1.71 3k4oA1 LEU 134 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.73 3k4oA1 LEU 134 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.86 3k4oA1 LYS 135 H -0.00 0.31 -0.36 -0.55 8.42 7.81 3k4oA1 LYS 135 HA -0.01 0.04 0.44 -0.75 4.32 4.04 3k4oA1 LYS 135 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 3k4oA1 LYS 135 HB3 -0.00 0.19 0.17 -0.04 1.79 2.11 3k4oA1 LYS 135 HG2 -0.00 0.01 -0.16 -0.04 1.46 1.27 3k4oA1 LYS 135 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 3k4oA1 LYS 135 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 3k4oA1 LYS 135 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3k4oA1 LYS 135 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3k4oA1 LYS 135 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3k4oA1 ARG 136 H -0.00 0.32 -0.34 -0.55 8.46 7.88 3k4oA1 ARG 136 HA 0.00 0.13 0.73 -0.75 4.34 4.45 3k4oA1 ARG 136 HB2 0.00 0.03 0.15 -0.04 1.90 2.05 3k4oA1 ARG 136 HB3 0.00 -0.06 0.19 -0.04 1.80 1.90 3k4oA1 ARG 136 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 3k4oA1 ARG 136 HG3 0.00 0.05 -0.05 -0.04 1.67 1.63 3k4oA1 ARG 136 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 3k4oA1 ARG 136 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 3k4oA1 ASN 137 H -0.00 0.37 -0.62 -0.55 8.53 7.73 3k4oA1 ASN 137 HA -0.00 0.10 0.34 -0.75 4.76 4.44 3k4oA1 ASN 137 HB2 0.00 -0.06 -0.30 -0.04 2.88 2.49 3k4oA1 ASN 137 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 3k4oA1 ASN 137 HD21 0.01 -0.02 0.07 -0.04 7.03 7.05 3k4oA1 ASN 137 HD22 0.01 -0.04 0.05 -0.04 7.74 7.72 3k4oA1 LEU 138 H 0.00 0.45 -0.17 -0.55 8.37 8.11 3k4oA1 LEU 138 HA 0.01 0.16 0.71 -0.75 4.35 4.48 3k4oA1 LEU 138 HB2 0.01 -0.11 -0.09 -0.04 1.64 1.41 3k4oA1 LEU 138 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.53 3k4oA1 LEU 138 HG 0.01 0.11 -0.10 -0.04 1.64 1.62 3k4oA1 LEU 138 HD13 0.01 -0.06 -0.04 -0.04 0.93 0.81 3k4oA1 LEU 138 HD23 0.01 0.01 -0.06 -0.04 0.89 0.82 3k4oA1 VAL 139 H 0.02 0.72 0.09 -0.55 8.24 8.51 3k4oA1 VAL 139 HA 0.01 0.40 0.97 -0.75 4.13 4.75 3k4oA1 VAL 139 HB 0.02 -0.12 -0.20 -0.04 2.12 1.78 3k4oA1 VAL 139 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.71 3k4oA1 VAL 139 HG23 0.01 0.03 -0.15 -0.04 0.95 0.79 3k4oA1 PRO 140 HA 0.04 0.03 0.46 -0.51 4.44 4.46 3k4oA1 PRO 140 HB2 0.04 -0.05 0.06 -0.04 2.28 2.30 3k4oA1 PRO 140 HB3 0.06 -0.06 -0.04 -0.04 2.02 1.94 3k4oA1 PRO 140 HG2 0.02 0.03 0.01 -0.04 2.03 2.06 3k4oA1 PRO 140 HG3 0.03 -0.01 -0.10 -0.04 2.03 1.90 3k4oA1 PRO 140 HD2 0.01 0.21 0.27 -0.04 3.68 4.12 3k4oA1 PRO 140 HD3 0.01 0.50 -0.19 -0.04 3.65 3.93 3k4oA1 VAL 141 H 0.06 0.62 0.36 -0.55 8.24 8.73 3k4oA1 VAL 141 HA 0.06 0.21 0.98 -0.75 4.13 4.63 3k4oA1 VAL 141 HB 0.08 0.03 0.20 -0.04 2.12 2.39 3k4oA1 VAL 141 HG13 0.15 -0.04 -0.17 -0.04 0.97 0.87 3k4oA1 VAL 141 HG23 0.04 0.03 -0.06 -0.04 0.95 0.92 3k4oA1 ILE 142 H 0.04 0.71 0.32 -0.55 8.25 8.76 3k4oA1 ILE 142 HA -0.02 0.26 0.95 -0.75 4.18 4.62 3k4oA1 ILE 142 HB 0.04 -0.05 0.04 -0.04 1.89 1.88 3k4oA1 ILE 142 HG12 0.18 -0.01 -0.11 -0.04 1.49 1.51 3k4oA1 ILE 142 HG13 0.14 -0.03 -0.13 -0.04 1.21 1.15 3k4oA1 ILE 142 HG23 0.05 0.01 -0.05 -0.04 0.93 0.89 3k4oA1 ILE 142 HD13 0.07 -0.05 -0.29 -0.04 0.88 0.56 3k4oA1 HIS 143 H -0.51 0.32 0.28 -0.55 8.41 7.95 3k4oA1 HIS 143 HA -0.43 0.20 1.16 -0.75 4.63 4.80 3k4oA1 HIS 143 HB2 -0.42 0.02 0.06 -0.04 3.26 2.89 3k4oA1 HIS 143 HB3 -0.90 -0.01 -0.12 -0.04 3.20 2.13 3k4oA1 HIS 143 HD2 -0.02 0.07 -0.02 -0.04 6.97 6.96 3k4oA1 HIS 143 HE1 -0.05 -0.11 -0.01 -0.04 7.75 7.54 3k4oA1 GLY 144 H -0.06 0.36 0.35 -0.55 8.43 8.53 3k4oA1 GLY 144 HA2 -0.06 0.12 0.47 -0.51 4.01 4.03 3k4oA1 GLY 144 HA3 -0.02 -0.21 0.44 -0.51 4.01 3.71 3k4oA1 ASP 145 H -0.10 0.44 0.37 -0.55 8.40 8.56 3k4oA1 ASP 145 HA -0.04 0.08 0.69 -0.75 4.63 4.60 3k4oA1 ASP 145 HB2 -0.17 0.20 -0.35 -0.04 2.71 2.35 3k4oA1 ASP 145 HB3 -0.18 -0.00 -0.06 -0.04 2.70 2.42 3k4oA1 ILE 146 H -0.26 0.14 0.16 -0.55 8.25 7.74 3k4oA1 ILE 146 HA -0.28 0.11 0.78 -0.75 4.18 4.05 3k4oA1 ILE 146 HB -0.44 -0.04 0.08 -0.04 1.89 1.45 3k4oA1 ILE 146 HG12 -0.74 -0.02 -0.04 -0.04 1.49 0.64 3k4oA1 ILE 146 HG13 -0.51 0.06 -0.14 -0.04 1.21 0.59 3k4oA1 ILE 146 HG23 -1.03 0.02 0.07 -0.04 0.93 -0.04 3k4oA1 ILE 146 HD13 -0.73 0.03 -0.10 -0.04 0.88 0.03 3k4oA1 VAL 147 H -0.13 0.67 0.43 -0.55 8.24 8.66 3k4oA1 VAL 147 HA 0.11 0.18 0.73 -0.75 4.13 4.40 3k4oA1 VAL 147 HB -0.01 0.28 0.04 -0.04 2.12 2.39 3k4oA1 VAL 147 HG13 -0.16 -0.03 -0.40 -0.04 0.97 0.33 3k4oA1 VAL 147 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 3k4oA1 ILE 148 H 0.21 0.27 0.23 -0.55 8.25 8.41 3k4oA1 ILE 148 HA 0.13 0.10 0.85 -0.75 4.18 4.50 3k4oA1 ILE 148 HB -0.06 0.12 0.14 -0.04 1.89 2.05 3k4oA1 ILE 148 HG12 -0.02 0.02 0.04 -0.04 1.49 1.48 3k4oA1 ILE 148 HG13 0.11 -0.01 0.20 -0.04 1.21 1.46 3k4oA1 ILE 148 HG23 0.03 -0.00 0.04 -0.04 0.93 0.95 3k4oA1 ILE 148 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3k4oA1 ASP 149 H -0.08 0.46 0.17 -0.55 8.40 8.40 3k4oA1 ASP 149 HA 0.09 0.15 0.88 -0.75 4.63 4.99 3k4oA1 ASP 149 HB2 0.09 0.12 0.16 -0.04 2.71 3.03 3k4oA1 ASP 149 HB3 0.23 0.00 -0.13 -0.04 2.70 2.76 3k4oA1 ASP 150 H -0.02 0.34 0.03 -0.55 8.40 8.20 3k4oA1 ASP 150 HA -0.03 0.21 0.76 -0.75 4.63 4.82 3k4oA1 ASP 150 HB2 -0.03 0.04 0.19 -0.04 2.71 2.87 3k4oA1 ASP 150 HB3 -0.03 0.03 -0.03 -0.04 2.70 2.63 3k4oA1 LYS 151 H -0.03 0.02 -0.55 -0.55 8.42 7.31 3k4oA1 LYS 151 HA -0.02 0.22 0.67 -0.75 4.32 4.43 3k4oA1 LYS 151 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 3k4oA1 LYS 151 HB3 -0.00 0.06 0.15 -0.04 1.79 1.95 3k4oA1 LYS 151 HG2 -0.01 0.09 -0.03 -0.04 1.46 1.46 3k4oA1 LYS 151 HG3 -0.02 -0.14 -0.85 -0.04 1.46 0.41 3k4oA1 LYS 151 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 3k4oA1 LYS 151 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.65 3k4oA1 LYS 151 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.95 3k4oA1 LYS 151 HE3 -0.05 -0.08 -0.06 -0.04 2.99 2.76 3k4oA1 ASN 152 H -0.06 0.19 -0.03 -0.55 8.53 8.08 3k4oA1 ASN 152 HA -0.10 0.04 0.32 -0.75 4.76 4.27 3k4oA1 ASN 152 HB2 -0.02 0.21 0.03 -0.04 2.88 3.05 3k4oA1 ASN 152 HB3 -0.03 -0.02 0.19 -0.04 2.79 2.89 3k4oA1 ASN 152 HD21 -0.01 0.02 -0.11 -0.04 7.03 6.89 3k4oA1 ASN 152 HD22 -0.01 0.10 -0.26 -0.04 7.74 7.53 3k4oA1 GLY 153 H -0.12 -0.11 -0.36 -0.55 8.43 7.28 3k4oA1 GLY 153 HA2 -0.18 0.25 0.92 -0.51 4.01 4.48 3k4oA1 GLY 153 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 3k4oA1 TYR 154 H 0.22 0.25 0.25 -0.55 8.29 8.46 3k4oA1 TYR 154 HA 0.05 0.17 1.00 -0.75 4.56 5.02 3k4oA1 TYR 154 HB2 -0.22 -0.05 -0.01 -0.04 3.06 2.73 3k4oA1 TYR 154 HB3 -0.30 0.02 0.08 -0.04 2.98 2.74 3k4oA1 TYR 154 HD2 0.18 0.01 -0.10 -0.04 7.15 7.20 3k4oA1 TYR 154 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.73 3k4oA1 ARG 155 H 0.03 0.71 0.37 -0.55 8.46 9.02 3k4oA1 ARG 155 HA 0.21 0.08 0.63 -0.75 4.34 4.50 3k4oA1 ARG 155 HB2 0.02 0.09 -0.32 -0.04 1.90 1.64 3k4oA1 ARG 155 HB3 -0.20 -0.01 -0.16 -0.04 1.80 1.38 3k4oA1 ARG 155 HG2 -1.98 -0.02 -0.17 -0.04 1.67 -0.54 3k4oA1 ARG 155 HG3 -0.50 0.09 -0.25 -0.04 1.67 0.97 3k4oA1 ARG 155 HD2 -0.08 -0.06 0.09 -0.04 3.22 3.12 3k4oA1 ARG 155 HD3 -0.05 0.06 0.00 -0.04 3.22 3.19 3k4oA1 ILE 156 H 0.04 0.19 0.10 -0.55 8.25 8.04 3k4oA1 ILE 156 HA -0.12 0.20 0.83 -0.75 4.18 4.32 3k4oA1 ILE 156 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 3k4oA1 ILE 156 HG12 0.38 -0.00 -0.09 -0.04 1.49 1.74 3k4oA1 ILE 156 HG13 0.10 -0.01 -0.07 -0.04 1.21 1.18 3k4oA1 ILE 156 HG23 -0.10 -0.03 -0.28 -0.04 0.93 0.48 3k4oA1 ILE 156 HD13 -0.12 0.01 -0.13 -0.04 0.88 0.59 3k4oA1 ILE 157 H -0.15 0.70 0.29 -0.55 8.25 8.54 3k4oA1 ILE 157 HA -0.19 0.08 0.64 -0.75 4.18 3.96 3k4oA1 ILE 157 HB -0.14 0.06 -0.05 -0.04 1.89 1.72 3k4oA1 ILE 157 HG12 -0.02 0.01 -0.19 -0.04 1.49 1.25 3k4oA1 ILE 157 HG13 -0.01 -0.02 -0.03 -0.04 1.21 1.10 3k4oA1 ILE 157 HG23 -0.15 0.08 0.07 -0.04 0.93 0.89 3k4oA1 ILE 157 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.67 3k4oA1 SER 158 H -0.05 0.16 0.15 -0.55 8.46 8.17 3k4oA1 SER 158 HA -0.01 0.23 1.01 -0.75 4.49 4.96 3k4oA1 SER 158 HB2 0.03 -0.09 0.17 -0.04 3.95 4.02 3k4oA1 SER 158 HB3 -0.01 0.17 -0.02 -0.04 3.93 4.03 3k4oA1 GLY 159 H 0.05 0.15 0.13 -0.55 8.43 8.22 3k4oA1 GLY 159 HA2 0.06 0.18 0.31 -0.51 4.01 4.05 3k4oA1 GLY 159 HA3 0.09 0.09 0.20 -0.51 4.01 3.88 3k4oA1 ASP 160 H 0.09 0.02 -0.18 -0.55 8.40 7.79 3k4oA1 ASP 160 HA 0.26 0.14 0.33 -0.75 4.63 4.61 3k4oA1 ASP 160 HB2 0.03 -0.09 0.02 -0.04 2.71 2.64 3k4oA1 ASP 160 HB3 0.11 0.12 -0.08 -0.04 2.70 2.80 3k4oA1 ASP 161 H 0.09 0.04 -0.57 -0.55 8.40 7.41 3k4oA1 ASP 161 HA 0.22 0.17 0.57 -0.75 4.63 4.83 3k4oA1 ASP 161 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 3k4oA1 ASP 161 HB3 0.14 0.07 -0.02 -0.04 2.70 2.84 3k4oA1 ILE 162 H 0.11 0.43 -0.05 -0.55 8.25 8.19 3k4oA1 ILE 162 HA 0.17 0.05 0.31 -0.75 4.18 3.95 3k4oA1 ILE 162 HB 0.08 -0.06 0.04 -0.04 1.89 1.91 3k4oA1 ILE 162 HG12 0.19 0.01 -0.13 -0.04 1.49 1.51 3k4oA1 ILE 162 HG13 0.07 0.01 -0.12 -0.04 1.21 1.14 3k4oA1 ILE 162 HG23 0.13 0.01 -0.27 -0.04 0.93 0.76 3k4oA1 ILE 162 HD13 -0.02 -0.03 -0.39 -0.04 0.88 0.41 3k4oA1 VAL 163 H 0.12 0.65 -0.07 -0.55 8.24 8.40 3k4oA1 VAL 163 HA 0.02 0.04 0.23 -0.75 4.13 3.67 3k4oA1 VAL 163 HB 0.16 0.03 0.01 -0.04 2.12 2.28 3k4oA1 VAL 163 HG13 -0.17 0.00 -0.21 -0.04 0.97 0.55 3k4oA1 VAL 163 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 3k4oA1 PRO 164 HA 0.02 0.07 0.33 -0.51 4.44 4.35 3k4oA1 PRO 164 HB2 0.11 0.05 0.00 -0.04 2.28 2.40 3k4oA1 PRO 164 HB3 0.01 0.03 0.01 -0.04 2.02 2.02 3k4oA1 PRO 164 HG2 0.15 0.15 0.06 -0.04 2.03 2.35 3k4oA1 PRO 164 HG3 0.11 -0.04 -0.02 -0.04 2.03 2.03 3k4oA1 PRO 164 HD2 0.18 0.19 -0.55 -0.04 3.68 3.47 3k4oA1 PRO 164 HD3 0.20 -0.04 -0.05 -0.04 3.65 3.73 3k4oA1 TYR 165 H 0.19 0.36 -0.25 -0.55 8.29 8.04 3k4oA1 TYR 165 HA -0.02 0.03 0.36 -0.75 4.56 4.18 3k4oA1 TYR 165 HB2 0.03 0.02 0.08 -0.04 3.06 3.16 3k4oA1 TYR 165 HB3 -0.04 0.08 0.10 -0.04 2.98 3.08 3k4oA1 TYR 165 HD2 -0.28 -0.00 -0.10 -0.04 7.15 6.73 3k4oA1 TYR 165 HE2 -0.36 0.05 -0.07 -0.04 6.85 6.43 3k4oA1 LEU 166 H 0.03 0.54 -0.15 -0.55 8.37 8.25 3k4oA1 LEU 166 HA -0.31 0.01 0.39 -0.75 4.35 3.69 3k4oA1 LEU 166 HB2 -0.05 0.09 -0.01 -0.04 1.64 1.64 3k4oA1 LEU 166 HB3 -0.10 -0.00 -0.09 -0.04 1.64 1.41 3k4oA1 LEU 166 HG -0.06 0.06 -0.03 -0.04 1.64 1.57 3k4oA1 LEU 166 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.75 3k4oA1 LEU 166 HD23 -0.39 -0.01 -0.11 -0.04 0.89 0.34 3k4oA1 ALA 167 H -0.07 0.54 -0.23 -0.55 8.40 8.10 3k4oA1 ALA 167 HA -0.08 -0.03 0.33 -0.75 4.34 3.81 3k4oA1 ALA 167 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 3k4oA1 ASN 168 H -0.12 0.53 -0.14 -0.55 8.53 8.26 3k4oA1 ASN 168 HA -0.09 0.14 0.46 -0.75 4.76 4.52 3k4oA1 ASN 168 HB2 -0.08 -0.02 0.11 -0.04 2.88 2.85 3k4oA1 ASN 168 HB3 -0.17 0.03 0.19 -0.04 2.79 2.79 3k4oA1 ASN 168 HD21 -0.08 -0.04 -0.08 -0.04 7.03 6.79 3k4oA1 ASN 168 HD22 -0.17 -0.02 -0.06 -0.04 7.74 7.45 3k4oA1 GLU 169 H -0.34 0.60 0.07 -0.55 8.60 8.38 3k4oA1 GLU 169 HA -0.21 -0.00 0.37 -0.75 4.29 3.69 3k4oA1 GLU 169 HB2 -0.80 0.09 0.14 -0.04 2.09 1.48 3k4oA1 GLU 169 HB3 -0.41 -0.03 0.06 -0.04 1.99 1.57 3k4oA1 GLU 169 HG2 -0.29 -0.06 -0.01 -0.04 2.34 1.93 3k4oA1 GLU 169 HG3 -0.17 -0.00 -0.06 -0.04 2.34 2.07 3k4oA1 LEU 170 H -0.16 0.62 -0.32 -0.55 8.37 7.96 3k4oA1 LEU 170 HA -0.08 0.13 0.84 -0.75 4.35 4.49 3k4oA1 LEU 170 HB2 -0.09 0.09 -0.07 -0.04 1.64 1.53 3k4oA1 LEU 170 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.54 3k4oA1 LEU 170 HG -0.14 -0.07 -0.11 -0.04 1.64 1.29 3k4oA1 LEU 170 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.69 3k4oA1 LEU 170 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 3k4oA1 LYS 171 H -0.09 0.28 -0.33 -0.55 8.42 7.73 3k4oA1 LYS 171 HA -0.06 0.09 0.44 -0.75 4.32 4.03 3k4oA1 LYS 171 HB2 -0.04 0.09 -0.02 -0.04 1.87 1.85 3k4oA1 LYS 171 HB3 -0.04 -0.05 0.17 -0.04 1.79 1.83 3k4oA1 LYS 171 HG2 -0.05 0.02 -0.18 -0.04 1.46 1.20 3k4oA1 LYS 171 HG3 -0.04 -0.10 -0.02 -0.04 1.46 1.26 3k4oA1 LYS 171 HD2 -0.04 -0.04 0.07 -0.04 1.69 1.64 3k4oA1 LYS 171 HD3 -0.06 0.15 0.18 -0.04 1.68 1.92 3k4oA1 LYS 171 HE2 -0.04 -0.11 0.02 -0.04 2.99 2.83 3k4oA1 LYS 171 HE3 -0.04 -0.05 0.05 -0.04 2.99 2.91 3k4oA1 ALA 172 H -0.07 0.37 0.12 -0.55 8.40 8.27 3k4oA1 ALA 172 HA -0.06 0.05 0.45 -0.75 4.34 4.02 3k4oA1 ALA 172 HB3 -0.07 -0.03 -0.02 -0.04 1.41 1.25 3k4oA1 ASP 173 H -0.06 0.53 0.44 -0.55 8.40 8.76 3k4oA1 ASP 173 HA -0.04 0.12 0.71 -0.75 4.63 4.66 3k4oA1 ASP 173 HB2 -0.04 0.04 0.13 -0.04 2.71 2.79 3k4oA1 ASP 173 HB3 -0.03 -0.05 0.13 -0.04 2.70 2.71 3k4oA1 LEU 174 H -0.09 0.32 0.21 -0.55 8.37 8.26 3k4oA1 LEU 174 HA -0.17 0.27 0.81 -0.75 4.35 4.51 3k4oA1 LEU 174 HB2 -0.15 0.10 -0.26 -0.04 1.64 1.29 3k4oA1 LEU 174 HB3 -0.14 -0.04 -0.01 -0.04 1.64 1.41 3k4oA1 LEU 174 HG -0.36 -0.09 -0.34 -0.04 1.64 0.81 3k4oA1 LEU 174 HD13 -0.87 0.01 -0.08 -0.04 0.93 -0.05 3k4oA1 LEU 174 HD23 -0.22 0.02 -0.12 -0.04 0.89 0.53 3k4oA1 ILE 175 H -0.21 0.52 0.45 -0.55 8.25 8.46 3k4oA1 ILE 175 HA -0.18 0.22 1.07 -0.75 4.18 4.54 3k4oA1 ILE 175 HB -0.11 -0.08 0.09 -0.04 1.89 1.75 3k4oA1 ILE 175 HG12 -0.09 0.12 -0.15 -0.04 1.49 1.33 3k4oA1 ILE 175 HG13 -0.06 -0.05 -0.14 -0.04 1.21 0.91 3k4oA1 ILE 175 HG23 -0.44 -0.03 -0.14 -0.04 0.93 0.29 3k4oA1 ILE 175 HD13 -0.11 0.05 -0.18 -0.04 0.88 0.60 3k4oA1 LEU 176 H -0.18 0.76 0.38 -0.55 8.37 8.79 3k4oA1 LEU 176 HA 0.13 0.18 1.12 -0.75 4.35 5.03 3k4oA1 LEU 176 HB2 0.07 -0.06 0.15 -0.04 1.64 1.76 3k4oA1 LEU 176 HB3 0.44 -0.05 -0.06 -0.04 1.64 1.93 3k4oA1 LEU 176 HG -0.10 -0.00 -0.41 -0.04 1.64 1.09 3k4oA1 LEU 176 HD13 0.03 0.03 -0.30 -0.04 0.93 0.65 3k4oA1 LEU 176 HD23 -0.06 0.04 -0.11 -0.04 0.89 0.72 3k4oA1 TYR 177 H 0.25 0.82 0.31 -0.55 8.29 9.11 3k4oA1 TYR 177 HA -0.04 0.12 0.99 -0.75 4.56 4.88 3k4oA1 TYR 177 HB2 0.01 0.08 0.30 -0.04 3.06 3.41 3k4oA1 TYR 177 HB3 -0.05 -0.12 0.03 -0.04 2.98 2.80 3k4oA1 TYR 177 HD2 0.03 0.02 -0.10 -0.04 7.15 7.06 3k4oA1 TYR 177 HE2 0.04 0.01 -0.14 -0.04 6.85 6.72 3k4oA1 ALA 178 H -0.12 0.64 0.23 -0.55 8.40 8.61 3k4oA1 ALA 178 HA -1.10 0.14 0.59 -0.75 4.34 3.21 3k4oA1 ALA 178 HB3 -0.12 0.00 0.12 -0.04 1.41 1.38 3k4oA1 THR 179 H -0.28 0.94 0.46 -0.55 8.28 8.86 3k4oA1 THR 179 HA -0.04 0.09 0.80 -0.75 4.39 4.48 3k4oA1 THR 179 HB -0.03 -0.16 0.15 -0.04 4.32 4.24 3k4oA1 THR 179 HG23 -0.05 0.09 -0.25 -0.04 1.22 0.97 3k4oA1 ASP 180 H -0.01 0.11 0.17 -0.55 8.40 8.12 3k4oA1 ASP 180 HA 0.00 0.15 0.67 -0.75 4.63 4.69 3k4oA1 ASP 180 HB2 0.00 0.02 0.08 -0.04 2.71 2.76 3k4oA1 ASP 180 HB3 0.01 0.11 0.15 -0.04 2.70 2.93 3k4oA1 VAL 181 H -0.01 0.04 -0.24 -0.55 8.24 7.49 3k4oA1 VAL 181 HA 0.02 0.30 0.91 -0.75 4.13 4.61 3k4oA1 VAL 181 HB 0.02 0.01 0.07 -0.04 2.12 2.18 3k4oA1 VAL 181 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 3k4oA1 VAL 181 HG23 0.01 -0.04 -0.10 -0.04 0.95 0.78 3k4oA1 ASP 182 H 0.03 0.20 0.06 -0.55 8.40 8.14 3k4oA1 ASP 182 HA 0.07 0.01 0.39 -0.75 4.63 4.35 3k4oA1 ASP 182 HB2 0.03 0.02 0.00 -0.04 2.71 2.72 3k4oA1 ASP 182 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 3k4oA1 GLY 183 H 0.04 0.10 -0.40 -0.55 8.43 7.62 3k4oA1 GLY 183 HA2 0.08 0.17 0.08 -0.51 4.01 3.83 3k4oA1 GLY 183 HA3 0.07 0.18 0.57 -0.51 4.01 4.32 3k4oA1 VAL 184 H 0.06 0.28 0.08 -0.55 8.24 8.11 3k4oA1 VAL 184 HA 0.04 0.00 0.55 -0.75 4.13 3.98 3k4oA1 VAL 184 HB 0.05 0.05 0.16 -0.04 2.12 2.33 3k4oA1 VAL 184 HG13 0.06 0.00 -0.15 -0.04 0.97 0.85 3k4oA1 VAL 184 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 3k4oA1 LEU 185 H 0.05 0.12 0.09 -0.55 8.37 8.09 3k4oA1 LEU 185 HA 0.04 0.28 0.22 -0.75 4.35 4.13 3k4oA1 LEU 185 HB2 0.06 -0.06 0.13 -0.04 1.64 1.73 3k4oA1 LEU 185 HB3 0.06 -0.10 -0.08 -0.04 1.64 1.48 3k4oA1 LEU 185 HG 0.03 0.06 -0.38 -0.04 1.64 1.31 3k4oA1 LEU 185 HD13 0.03 0.07 -0.38 -0.04 0.93 0.61 3k4oA1 LEU 185 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 3k4oA1 ILE 186 H -0.01 0.86 0.24 -0.55 8.25 8.79 3k4oA1 ILE 186 HA -0.05 0.11 0.85 -0.75 4.18 4.34 3k4oA1 ILE 186 HB -0.13 0.07 0.17 -0.04 1.89 1.96 3k4oA1 ILE 186 HG12 -0.23 0.01 -0.02 -0.04 1.49 1.21 3k4oA1 ILE 186 HG13 -0.40 0.02 -0.06 -0.04 1.21 0.73 3k4oA1 ILE 186 HG23 -0.52 0.01 -0.09 -0.04 0.93 0.28 3k4oA1 ILE 186 HD13 0.01 -0.07 -0.40 -0.04 0.88 0.38 3k4oA1 ASP 187 H 0.16 0.18 0.07 -0.55 8.40 8.26 3k4oA1 ASP 187 HA 0.08 0.07 0.30 -0.75 4.63 4.32 3k4oA1 ASP 187 HB2 -0.02 0.37 0.33 -0.04 2.71 3.35 3k4oA1 ASP 187 HB3 0.01 0.01 0.21 -0.04 2.70 2.88 3k4oA1 ASN 188 H 0.07 0.02 -0.15 -0.55 8.53 7.93 3k4oA1 ASN 188 HA 0.04 -0.08 0.19 -0.75 4.76 4.15 3k4oA1 ASN 188 HB2 0.03 -0.04 -0.14 -0.04 2.88 2.70 3k4oA1 ASN 188 HB3 0.02 0.20 0.03 -0.04 2.79 3.01 3k4oA1 ASN 188 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 3k4oA1 ASN 188 HD22 0.02 0.07 0.08 -0.04 7.74 7.86 3k4oA1 LYS 189 H 0.02 0.04 -0.65 -0.55 8.42 7.28 3k4oA1 LYS 189 HA 0.01 0.13 0.56 -0.75 4.32 4.26 3k4oA1 LYS 189 HB2 -0.01 0.11 -0.12 -0.04 1.87 1.81 3k4oA1 LYS 189 HB3 -0.00 0.04 -0.08 -0.04 1.79 1.70 3k4oA1 LYS 189 HG2 0.01 0.17 -0.50 -0.04 1.46 1.10 3k4oA1 LYS 189 HG3 -0.00 -0.05 -0.07 -0.04 1.46 1.30 3k4oA1 LYS 189 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 3k4oA1 LYS 189 HD3 0.01 0.08 0.22 -0.04 1.68 1.94 3k4oA1 LYS 189 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 3k4oA1 LYS 189 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 3k4oA1 PRO 190 HA 0.02 0.13 0.14 -0.51 4.44 4.22 3k4oA1 PRO 190 HB2 0.03 0.17 -0.33 -0.04 2.28 2.11 3k4oA1 PRO 190 HB3 0.04 -0.15 -0.51 -0.04 2.02 1.35 3k4oA1 PRO 190 HG2 0.01 0.09 0.02 -0.04 2.03 2.10 3k4oA1 PRO 190 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 3k4oA1 PRO 190 HD2 0.01 0.16 0.12 -0.04 3.68 3.93 3k4oA1 PRO 190 HD3 0.02 0.02 -0.02 -0.04 3.65 3.64 3k4oA1 ILE 191 H 0.01 0.44 0.25 -0.55 8.25 8.40 3k4oA1 ILE 191 HA -0.02 0.08 0.58 -0.75 4.18 4.07 3k4oA1 ILE 191 HB -0.04 0.01 0.13 -0.04 1.89 1.95 3k4oA1 ILE 191 HG12 -0.02 -0.06 -0.08 -0.04 1.49 1.29 3k4oA1 ILE 191 HG13 -0.03 0.01 0.10 -0.04 1.21 1.24 3k4oA1 ILE 191 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.88 3k4oA1 ILE 191 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 3k4oA1 LYS 192 H -0.02 0.13 0.19 -0.55 8.42 8.17 3k4oA1 LYS 192 HA -0.02 0.21 0.40 -0.75 4.32 4.16 3k4oA1 LYS 192 HB2 -0.02 0.04 0.16 -0.04 1.87 2.00 3k4oA1 LYS 192 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.82 3k4oA1 LYS 192 HG2 -0.03 -0.02 -0.19 -0.04 1.46 1.18 3k4oA1 LYS 192 HG3 -0.04 0.04 0.06 -0.04 1.46 1.48 3k4oA1 LYS 192 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 3k4oA1 LYS 192 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 3k4oA1 LYS 192 HE2 -0.04 0.02 0.02 -0.04 2.99 2.96 3k4oA1 LYS 192 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.96 3k4oA1 ARG 193 H -0.01 0.10 -0.10 -0.55 8.46 7.90 3k4oA1 ARG 193 HA 0.01 0.34 0.97 -0.75 4.34 4.90 3k4oA1 ARG 193 HB2 -0.02 0.08 -0.24 -0.04 1.90 1.67 3k4oA1 ARG 193 HB3 -0.03 -0.07 -0.03 -0.04 1.80 1.63 3k4oA1 ARG 193 HG2 -0.05 -0.09 -0.35 -0.04 1.67 1.13 3k4oA1 ARG 193 HG3 -0.03 0.07 -0.01 -0.04 1.67 1.66 3k4oA1 ARG 193 HD2 -0.03 0.05 -0.06 -0.04 3.22 3.13 3k4oA1 ARG 193 HD3 -0.04 -0.05 -0.10 -0.04 3.22 2.99 3k4oA1 ILE 194 H 0.01 0.74 0.36 -0.55 8.25 8.81 3k4oA1 ILE 194 HA -0.00 0.08 0.90 -0.75 4.18 4.40 3k4oA1 ILE 194 HB 0.09 0.03 0.15 -0.04 1.89 2.12 3k4oA1 ILE 194 HG12 0.03 0.03 -0.09 -0.04 1.49 1.42 3k4oA1 ILE 194 HG13 0.04 0.03 -0.42 -0.04 1.21 0.81 3k4oA1 ILE 194 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.88 3k4oA1 ILE 194 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 3k4oA1 ASP 195 H -0.08 0.09 0.16 -0.55 8.40 8.03 3k4oA1 ASP 195 HA -0.95 0.36 0.75 -0.75 4.63 4.04 3k4oA1 ASP 195 HB2 -0.36 -0.04 0.28 -0.04 2.71 2.55 3k4oA1 ASP 195 HB3 -0.28 0.16 0.02 -0.04 2.70 2.56 3k4oA1 LYS 196 H -0.45 0.36 0.22 -0.55 8.42 7.99 3k4oA1 LYS 196 HA 0.19 0.04 0.42 -0.75 4.32 4.21 3k4oA1 LYS 196 HB2 0.08 0.04 0.16 -0.04 1.87 2.10 3k4oA1 LYS 196 HB3 0.05 0.11 0.18 -0.04 1.79 2.09 3k4oA1 LYS 196 HG2 -0.11 -0.04 0.11 -0.04 1.46 1.38 3k4oA1 LYS 196 HG3 -0.02 0.00 -0.17 -0.04 1.46 1.23 3k4oA1 LYS 196 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 3k4oA1 LYS 196 HD3 -0.01 0.08 0.04 -0.04 1.68 1.75 3k4oA1 LYS 196 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 3k4oA1 LYS 196 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3k4oA1 ASN 197 H -0.07 0.02 -0.51 -0.55 8.53 7.42 3k4oA1 ASN 197 HA 0.02 0.26 0.87 -0.75 4.76 5.16 3k4oA1 ASN 197 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.80 3k4oA1 ASN 197 HB3 -0.00 0.04 0.12 -0.04 2.79 2.91 3k4oA1 ASN 197 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 3k4oA1 ASN 197 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.65 3k4oA1 ASN 198 H 0.00 0.36 0.03 -0.55 8.53 8.38 3k4oA1 ASN 198 HA 0.04 0.17 0.67 -0.75 4.76 4.89 3k4oA1 ASN 198 HB2 0.01 -0.00 0.16 -0.04 2.88 3.01 3k4oA1 ASN 198 HB3 0.00 0.10 -0.23 -0.04 2.79 2.62 3k4oA1 ASN 198 HD21 -0.01 0.40 0.25 -0.04 7.03 7.64 3k4oA1 ASN 198 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 3k4oA1 ILE 199 H 0.04 0.38 0.18 -0.55 8.25 8.31 3k4oA1 ILE 199 HA 0.06 0.04 0.34 -0.75 4.18 3.86 3k4oA1 ILE 199 HB 0.33 0.09 -0.01 -0.04 1.89 2.25 3k4oA1 ILE 199 HG12 -0.19 -0.02 -0.30 -0.04 1.49 0.93 3k4oA1 ILE 199 HG13 0.01 -0.05 -0.04 -0.04 1.21 1.08 3k4oA1 ILE 199 HG23 -0.25 0.02 0.01 -0.04 0.93 0.68 3k4oA1 ILE 199 HD13 -0.31 0.03 -0.14 -0.04 0.88 0.43 3k4oA1 TYR 200 H -0.03 0.19 -0.13 -0.55 8.29 7.77 3k4oA1 TYR 200 HA 0.04 0.08 0.41 -0.75 4.56 4.34 3k4oA1 TYR 200 HB2 0.04 0.02 0.04 -0.04 3.06 3.12 3k4oA1 TYR 200 HB3 0.03 0.05 -0.02 -0.04 2.98 3.00 3k4oA1 TYR 200 HD2 0.03 0.00 0.00 -0.04 7.15 7.15 3k4oA1 TYR 200 HE2 0.01 0.04 -0.02 -0.04 6.85 6.84 3k4oA1 LYS 201 H 0.13 0.11 -0.34 -0.55 8.42 7.76 3k4oA1 LYS 201 HA 0.11 0.06 0.39 -0.75 4.32 4.12 3k4oA1 LYS 201 HB2 0.07 0.01 0.09 -0.04 1.87 2.00 3k4oA1 LYS 201 HB3 0.06 0.14 0.14 -0.04 1.79 2.09 3k4oA1 LYS 201 HG2 0.05 -0.02 -0.24 -0.04 1.46 1.21 3k4oA1 LYS 201 HG3 0.06 -0.01 0.05 -0.04 1.46 1.51 3k4oA1 LYS 201 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 3k4oA1 LYS 201 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3k4oA1 LYS 201 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 3k4oA1 LYS 201 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 3k4oA1 ILE 202 H 0.08 0.47 -0.19 -0.55 8.25 8.06 3k4oA1 ILE 202 HA 0.10 0.06 0.52 -0.75 4.18 4.11 3k4oA1 ILE 202 HB 0.06 0.07 0.12 -0.04 1.89 2.11 3k4oA1 ILE 202 HG12 0.03 0.30 0.05 -0.04 1.49 1.83 3k4oA1 ILE 202 HG13 0.03 -0.03 -0.03 -0.04 1.21 1.14 3k4oA1 ILE 202 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 3k4oA1 ILE 202 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.75 3k4oA1 LEU 203 H 0.10 0.74 0.04 -0.55 8.37 8.70 3k4oA1 LEU 203 HA 0.08 -0.05 0.39 -0.75 4.35 4.02 3k4oA1 LEU 203 HB2 0.15 0.07 0.13 -0.04 1.64 1.95 3k4oA1 LEU 203 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 3k4oA1 LEU 203 HG 0.03 0.13 0.02 -0.04 1.64 1.77 3k4oA1 LEU 203 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.82 3k4oA1 LEU 203 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3k4oA1 ASN 204 H 0.13 0.59 -0.19 -0.55 8.53 8.51 3k4oA1 ASN 204 HA 0.06 0.05 0.43 -0.75 4.76 4.54 3k4oA1 ASN 204 HB2 0.10 0.09 0.10 -0.04 2.88 3.13 3k4oA1 ASN 204 HB3 0.06 -0.03 0.00 -0.04 2.79 2.78 3k4oA1 ASN 204 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.93 3k4oA1 ASN 204 HD22 0.06 -0.02 -0.05 -0.04 7.74 7.70 3k4oA1 TYR 205 H 0.20 0.37 -0.31 -0.55 8.29 8.00 3k4oA1 TYR 205 HA 0.02 -0.00 0.42 -0.75 4.56 4.24 3k4oA1 TYR 205 HB2 0.03 0.07 0.16 -0.04 3.06 3.27 3k4oA1 TYR 205 HB3 0.03 0.15 0.22 -0.04 2.98 3.34 3k4oA1 TYR 205 HD2 0.02 0.02 -0.08 -0.04 7.15 7.08 3k4oA1 TYR 205 HE2 0.01 0.05 0.05 -0.04 6.85 6.92 3k4oA1 LEU 206 H 0.14 0.58 -0.12 -0.55 8.37 8.42 3k4oA1 LEU 206 HA -0.07 -0.03 0.41 -0.75 4.35 3.91 3k4oA1 LEU 206 HB2 0.06 0.15 0.12 -0.04 1.64 1.93 3k4oA1 LEU 206 HB3 0.03 -0.14 0.06 -0.04 1.64 1.55 3k4oA1 LEU 206 HG 0.18 0.24 0.00 -0.04 1.64 2.02 3k4oA1 LEU 206 HD13 0.07 -0.07 -0.15 -0.04 0.93 0.73 3k4oA1 LEU 206 HD23 0.12 -0.04 -0.00 -0.04 0.89 0.93 3k4oA1 SER 207 H -0.01 0.31 -0.54 -0.55 8.46 7.67 3k4oA1 SER 207 HA -0.03 0.03 0.60 -0.75 4.49 4.35 3k4oA1 SER 207 HB2 0.00 0.11 0.10 -0.04 3.95 4.12 3k4oA1 SER 207 HB3 -0.00 -0.07 0.12 -0.04 3.93 3.93 3k4oA1 GLY 208 H -0.16 0.37 -0.39 -0.55 8.43 7.71 3k4oA1 GLY 208 HA2 -0.07 0.07 0.51 -0.51 4.01 4.01 3k4oA1 GLY 208 HA3 -0.15 -0.03 0.38 -0.51 4.01 3.69 3k4oA1 SER 209 H -0.07 0.13 0.18 -0.55 8.46 8.15 3k4oA1 SER 209 HA -0.06 0.20 0.56 -0.75 4.49 4.43 3k4oA1 SER 209 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 3k4oA1 SER 209 HB3 -0.03 0.03 0.12 -0.04 3.93 4.00 3k4oA1 ASN 210 H -0.15 0.05 -0.25 -0.55 8.53 7.64 3k4oA1 ASN 210 HA -0.04 0.20 0.66 -0.75 4.76 4.82 3k4oA1 ASN 210 HB2 -0.10 0.01 0.04 -0.04 2.88 2.78 3k4oA1 ASN 210 HB3 0.05 -0.03 0.14 -0.04 2.79 2.91 3k4oA1 ASN 210 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 3k4oA1 ASN 210 HD22 0.07 0.00 0.01 -0.04 7.74 7.78 3k4oA1 SER 211 H -0.19 0.30 -0.59 -0.55 8.46 7.44 3k4oA1 SER 211 HA -0.19 -0.01 0.65 -0.75 4.49 4.19 3k4oA1 SER 211 HB2 -0.37 0.14 0.06 -0.04 3.95 3.74 3k4oA1 SER 211 HB3 -0.14 0.20 -0.00 -0.04 3.93 3.94 3k4oA1 ILE 212 H 0.05 0.00 0.20 -0.55 8.25 7.95 3k4oA1 ILE 212 HA 0.01 0.13 0.35 -0.75 4.18 3.92 3k4oA1 ILE 212 HB 0.04 -0.09 0.12 -0.04 1.89 1.92 3k4oA1 ILE 212 HG12 0.05 -0.06 0.05 -0.04 1.49 1.49 3k4oA1 ILE 212 HG13 0.05 0.12 0.05 -0.04 1.21 1.38 3k4oA1 ILE 212 HG23 0.02 -0.00 -0.01 -0.04 0.93 0.90 3k4oA1 ILE 212 HD13 0.13 -0.03 0.16 -0.04 0.88 1.09 3k4oA1 ASP 213 H 0.02 0.09 -0.08 -0.55 8.40 7.89 3k4oA1 ASP 213 HA -0.00 0.15 0.90 -0.75 4.63 4.92 3k4oA1 ASP 213 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 3k4oA1 ASP 213 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 3k4oA1 VAL 214 H -0.02 0.19 0.15 -0.55 8.24 8.02 3k4oA1 VAL 214 HA -0.03 0.37 0.90 -0.75 4.13 4.62 3k4oA1 VAL 214 HB -0.03 0.04 0.15 -0.04 2.12 2.24 3k4oA1 VAL 214 HG13 -0.04 0.07 -0.13 -0.04 0.97 0.84 3k4oA1 VAL 214 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 3k4oA1 THR 215 H -0.01 -0.04 -0.00 -0.55 8.28 7.67 3k4oA1 THR 215 HA -0.02 0.24 0.51 -0.75 4.39 4.36 3k4oA1 THR 215 HB -0.03 0.08 0.10 -0.04 4.32 4.44 3k4oA1 THR 215 HG23 -0.02 0.01 0.07 -0.04 1.22 1.24 3k4oA1 GLY 216 H -0.00 0.10 -0.31 -0.55 8.43 7.67 3k4oA1 GLY 216 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 3k4oA1 GLY 216 HA3 0.01 0.28 0.49 -0.51 4.01 4.28 3k4oA1 GLY 217 H -0.00 0.01 -0.32 -0.55 8.43 7.57 3k4oA1 GLY 217 HA2 0.01 0.17 0.34 -0.51 4.01 4.02 3k4oA1 GLY 217 HA3 -0.01 0.03 0.23 -0.51 4.01 3.75 3k4oA1 MET 218 H 0.00 0.07 -0.09 -0.55 8.47 7.90 3k4oA1 MET 218 HA -0.04 0.10 0.41 -0.75 4.52 4.23 3k4oA1 MET 218 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 3k4oA1 MET 218 HB3 0.02 0.08 -0.04 -0.04 2.03 2.04 3k4oA1 MET 218 HG2 -0.00 -0.10 0.03 -0.04 2.63 2.52 3k4oA1 MET 218 HG3 0.02 0.03 0.03 -0.04 2.56 2.60 3k4oA1 MET 218 HE3 -0.00 0.02 -0.10 -0.04 2.10 1.98 3k4oA1 LYS 219 H 0.03 0.03 -0.35 -0.55 8.42 7.57 3k4oA1 LYS 219 HA 0.03 0.05 0.29 -0.75 4.32 3.94 3k4oA1 LYS 219 HB2 0.05 0.13 0.05 -0.04 1.87 2.06 3k4oA1 LYS 219 HB3 0.05 0.06 -0.05 -0.04 1.79 1.81 3k4oA1 LYS 219 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 3k4oA1 LYS 219 HG3 0.03 -0.13 -0.02 -0.04 1.46 1.30 3k4oA1 LYS 219 HD2 0.02 0.11 -0.21 -0.04 1.69 1.57 3k4oA1 LYS 219 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 3k4oA1 LYS 219 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.91 3k4oA1 LYS 219 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 3k4oA1 TYR 220 H 0.14 0.41 -0.31 -0.55 8.29 7.97 3k4oA1 TYR 220 HA -0.01 0.06 0.37 -0.75 4.56 4.22 3k4oA1 TYR 220 HB2 -0.01 0.07 0.08 -0.04 3.06 3.16 3k4oA1 TYR 220 HB3 -0.03 0.05 0.10 -0.04 2.98 3.05 3k4oA1 TYR 220 HD2 -0.00 -0.01 -0.09 -0.04 7.15 7.00 3k4oA1 TYR 220 HE2 0.05 0.15 -0.05 -0.04 6.85 6.96 3k4oA1 LYS 221 H 0.00 0.39 -0.16 -0.55 8.42 8.10 3k4oA1 LYS 221 HA -0.16 0.04 0.38 -0.75 4.32 3.83 3k4oA1 LYS 221 HB2 -0.17 0.05 0.14 -0.04 1.87 1.85 3k4oA1 LYS 221 HB3 -0.37 0.01 -0.07 -0.04 1.79 1.33 3k4oA1 LYS 221 HG2 -0.76 -0.01 -0.01 -0.04 1.46 0.63 3k4oA1 LYS 221 HG3 -0.19 0.13 0.05 -0.04 1.46 1.41 3k4oA1 LYS 221 HD2 -0.30 -0.07 -0.08 -0.04 1.69 1.20 3k4oA1 LYS 221 HD3 -0.98 0.05 -0.06 -0.04 1.68 0.65 3k4oA1 LYS 221 HE2 -0.27 -0.04 -0.08 -0.04 2.99 2.56 3k4oA1 LYS 221 HE3 -0.68 0.02 -0.07 -0.04 2.99 2.22 3k4oA1 ILE 222 H -0.05 0.56 -0.14 -0.55 8.25 8.07 3k4oA1 ILE 222 HA 0.01 0.02 0.29 -0.75 4.18 3.75 3k4oA1 ILE 222 HB -0.01 0.11 0.09 -0.04 1.89 2.03 3k4oA1 ILE 222 HG12 0.06 -0.02 -0.05 -0.04 1.49 1.44 3k4oA1 ILE 222 HG13 0.01 0.15 0.03 -0.04 1.21 1.36 3k4oA1 ILE 222 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 3k4oA1 ILE 222 HD13 0.05 -0.04 -0.15 -0.04 0.88 0.70 3k4oA1 GLU 223 H -0.10 0.62 -0.13 -0.55 8.60 8.44 3k4oA1 GLU 223 HA -0.18 -0.02 0.37 -0.75 4.29 3.70 3k4oA1 GLU 223 HB2 -0.14 0.09 0.17 -0.04 2.09 2.17 3k4oA1 GLU 223 HB3 -0.12 -0.02 -0.04 -0.04 1.99 1.77 3k4oA1 GLU 223 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.23 3k4oA1 GLU 223 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 3k4oA1 MET 224 H -0.31 0.59 -0.18 -0.55 8.47 8.02 3k4oA1 MET 224 HA -0.18 0.03 0.44 -0.75 4.52 4.05 3k4oA1 MET 224 HB2 -0.22 0.09 0.09 -0.04 2.15 2.07 3k4oA1 MET 224 HB3 -0.13 -0.05 0.00 -0.04 2.03 1.81 3k4oA1 MET 224 HG2 -1.17 0.18 0.06 -0.04 2.63 1.65 3k4oA1 MET 224 HG3 -0.50 -0.01 0.01 -0.04 2.56 2.02 3k4oA1 MET 224 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 3k4oA1 ILE 225 H -0.09 0.46 -0.24 -0.55 8.25 7.83 3k4oA1 ILE 225 HA -0.01 0.04 0.31 -0.75 4.18 3.77 3k4oA1 ILE 225 HB 0.05 0.07 0.02 -0.04 1.89 1.98 3k4oA1 ILE 225 HG12 0.10 -0.02 -0.17 -0.04 1.49 1.36 3k4oA1 ILE 225 HG13 0.10 0.15 -0.05 -0.04 1.21 1.37 3k4oA1 ILE 225 HG23 0.17 -0.02 -0.38 -0.04 0.93 0.66 3k4oA1 ILE 225 HD13 0.21 -0.03 -0.18 -0.04 0.88 0.84 3k4oA1 ARG 226 H -0.30 0.45 -0.23 -0.55 8.46 7.83 3k4oA1 ARG 226 HA -0.89 0.03 0.40 -0.75 4.34 3.12 3k4oA1 ARG 226 HB2 -1.19 -0.06 0.03 -0.04 1.90 0.64 3k4oA1 ARG 226 HB3 -0.46 0.13 0.18 -0.04 1.80 1.60 3k4oA1 ARG 226 HG2 -0.40 0.07 -0.22 -0.04 1.67 1.08 3k4oA1 ARG 226 HG3 -1.08 -0.04 -0.01 -0.04 1.67 0.50 3k4oA1 ARG 226 HD2 -0.56 -0.09 -0.06 -0.04 3.22 2.47 3k4oA1 ARG 226 HD3 -0.31 0.02 -0.03 -0.04 3.22 2.86 3k4oA1 LYS 227 H -0.21 0.63 -0.00 -0.55 8.42 8.28 3k4oA1 LYS 227 HA -0.11 -0.02 0.33 -0.75 4.32 3.77 3k4oA1 LYS 227 HB2 -0.10 -0.03 0.11 -0.04 1.87 1.80 3k4oA1 LYS 227 HB3 -0.10 0.03 0.18 -0.04 1.79 1.85 3k4oA1 LYS 227 HG2 -0.05 0.07 -0.32 -0.04 1.46 1.11 3k4oA1 LYS 227 HG3 -0.04 -0.04 -0.00 -0.04 1.46 1.33 3k4oA1 LYS 227 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.55 3k4oA1 LYS 227 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.56 3k4oA1 LYS 227 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.86 3k4oA1 LYS 227 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3k4oA1 ASN 228 H -0.08 0.55 -0.21 -0.55 8.53 8.24 3k4oA1 ASN 228 HA -0.04 0.10 0.61 -0.75 4.76 4.68 3k4oA1 ASN 228 HB2 -0.04 0.02 -0.01 -0.04 2.88 2.80 3k4oA1 ASN 228 HB3 -0.05 -0.01 0.07 -0.04 2.79 2.76 3k4oA1 ASN 228 HD21 -0.02 -0.12 -0.09 -0.04 7.03 6.75 3k4oA1 ASN 228 HD22 -0.03 -0.04 0.01 -0.04 7.74 7.64 3k4oA1 LYS 229 H -0.05 0.39 -0.70 -0.55 8.42 7.51 3k4oA1 LYS 229 HA 0.08 0.02 0.36 -0.75 4.32 4.04 3k4oA1 LYS 229 HB2 0.01 0.03 -0.13 -0.04 1.87 1.74 3k4oA1 LYS 229 HB3 0.04 -0.07 0.26 -0.04 1.79 1.99 3k4oA1 LYS 229 HG2 0.06 0.01 0.13 -0.04 1.46 1.62 3k4oA1 LYS 229 HG3 -0.00 0.10 -0.02 -0.04 1.46 1.49 3k4oA1 LYS 229 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 3k4oA1 LYS 229 HD3 0.03 -0.09 0.03 -0.04 1.68 1.60 3k4oA1 LYS 229 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.97 3k4oA1 LYS 229 HE3 0.01 -0.08 0.01 -0.04 2.99 2.89 3k4oA1 CYS 230 H 0.05 0.49 -0.03 -0.55 8.50 8.46 3k4oA1 CYS 230 HA 0.01 0.32 0.83 -0.75 4.58 4.98 3k4oA1 CYS 230 HB2 0.02 -0.14 -0.16 -0.04 2.97 2.65 3k4oA1 CYS 230 HB3 -0.02 -0.01 0.01 -0.04 2.97 2.91 3k4oA1 ARG 231 H -0.02 0.39 0.15 -0.55 8.46 8.42 3k4oA1 ARG 231 HA 0.05 0.17 1.06 -0.75 4.34 4.86 3k4oA1 ARG 231 HB2 0.01 -0.08 0.05 -0.04 1.90 1.84 3k4oA1 ARG 231 HB3 -0.05 0.24 0.21 -0.04 1.80 2.16 3k4oA1 ARG 231 HG2 -0.06 -0.01 -0.12 -0.04 1.67 1.44 3k4oA1 ARG 231 HG3 0.07 -0.07 0.09 -0.04 1.67 1.71 3k4oA1 ARG 231 HD2 0.03 -0.05 0.02 -0.04 3.22 3.19 3k4oA1 ARG 231 HD3 0.01 0.12 0.03 -0.04 3.22 3.33 3k4oA1 GLY 232 H 0.07 0.61 0.41 -0.55 8.43 8.98 3k4oA1 GLY 232 HA2 -0.28 0.16 0.86 -0.51 4.01 4.23 3k4oA1 GLY 232 HA3 0.01 -0.05 0.40 -0.51 4.01 3.87 3k4oA1 PHE 233 H 0.02 0.56 0.46 -0.55 8.34 8.83 3k4oA1 PHE 233 HA 0.14 0.35 1.16 -0.75 4.62 5.51 3k4oA1 PHE 233 HB2 0.22 -0.10 0.08 -0.04 3.15 3.31 3k4oA1 PHE 233 HB3 0.14 0.18 0.05 -0.04 3.06 3.39 3k4oA1 PHE 233 HD2 -0.04 0.04 -0.20 -0.04 7.28 7.03 3k4oA1 PHE 233 HE2 -0.04 0.04 -0.27 -0.04 7.38 7.08 3k4oA1 PHE 233 HZ -0.02 0.17 -0.17 -0.04 7.32 7.26 3k4oA1 VAL 234 H 0.32 0.68 0.38 -0.55 8.24 9.07 3k4oA1 VAL 234 HA 0.24 0.16 0.99 -0.75 4.13 4.77 3k4oA1 VAL 234 HB 0.13 -0.07 0.20 -0.04 2.12 2.35 3k4oA1 VAL 234 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.78 3k4oA1 VAL 234 HG23 0.14 0.00 -0.14 -0.04 0.95 0.92 3k4oA1 PHE 235 H -0.27 0.61 0.25 -0.55 8.34 8.38 3k4oA1 PHE 235 HA 0.06 0.20 0.56 -0.75 4.62 4.69 3k4oA1 PHE 235 HB2 0.05 -0.09 -0.12 -0.04 3.15 2.95 3k4oA1 PHE 235 HB3 0.07 0.36 -0.57 -0.04 3.06 2.87 3k4oA1 PHE 235 HD2 0.13 0.03 -0.50 -0.04 7.28 6.90 3k4oA1 PHE 235 HE2 0.09 -0.06 -0.28 -0.04 7.38 7.10 3k4oA1 PHE 235 HZ 0.07 0.03 -0.23 -0.04 7.32 7.15 3k4oA1 ASN 236 H 0.23 0.17 0.05 -0.55 8.53 8.44 3k4oA1 ASN 236 HA 0.00 0.19 0.52 -0.75 4.76 4.72 3k4oA1 ASN 236 HB2 0.07 -0.00 -0.28 -0.04 2.88 2.63 3k4oA1 ASN 236 HB3 0.11 0.00 0.10 -0.04 2.79 2.96 3k4oA1 ASN 236 HD21 0.03 0.09 -0.13 -0.04 7.03 6.98 3k4oA1 ASN 236 HD22 0.04 -0.06 -0.24 -0.04 7.74 7.44 3k4oA1 GLY 237 H -0.06 0.69 0.32 -0.55 8.43 8.83 3k4oA1 GLY 237 HA2 0.16 0.10 0.42 -0.51 4.01 4.18 3k4oA1 GLY 237 HA3 -0.01 0.00 0.24 -0.51 4.01 3.74 3k4oA1 ASN 238 H 0.05 0.06 -0.35 -0.55 8.53 7.74 3k4oA1 ASN 238 HA 0.04 0.17 0.59 -0.75 4.76 4.81 3k4oA1 ASN 238 HB2 0.03 -0.01 -0.01 -0.04 2.88 2.86 3k4oA1 ASN 238 HB3 0.03 0.04 0.02 -0.04 2.79 2.84 3k4oA1 ASN 238 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.87 3k4oA1 ASN 238 HD22 0.02 0.07 0.02 -0.04 7.74 7.80 3k4oA1 LYS 239 H 0.09 0.21 -0.33 -0.55 8.42 7.83 3k4oA1 LYS 239 HA 0.05 0.12 0.70 -0.75 4.32 4.43 3k4oA1 LYS 239 HB2 0.06 -0.05 0.02 -0.04 1.87 1.85 3k4oA1 LYS 239 HB3 0.09 0.04 0.09 -0.04 1.79 1.97 3k4oA1 LYS 239 HG2 0.04 0.20 -0.24 -0.04 1.46 1.42 3k4oA1 LYS 239 HG3 0.04 -0.02 0.03 -0.04 1.46 1.46 3k4oA1 LYS 239 HD2 0.04 -0.05 -0.00 -0.04 1.69 1.64 3k4oA1 LYS 239 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 3k4oA1 LYS 239 HE2 0.02 0.08 -0.03 -0.04 2.99 3.02 3k4oA1 LYS 239 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3k4oA1 ALA 240 H 0.04 0.15 0.14 -0.55 8.40 8.18 3k4oA1 ALA 240 HA 0.04 0.00 0.32 -0.75 4.34 3.95 3k4oA1 ALA 240 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 3k4oA1 ASN 241 H 0.04 0.13 0.15 -0.55 8.53 8.31 3k4oA1 ASN 241 HA 0.08 -0.03 0.37 -0.75 4.76 4.42 3k4oA1 ASN 241 HB2 0.03 0.36 0.05 -0.04 2.88 3.28 3k4oA1 ASN 241 HB3 0.07 -0.01 0.09 -0.04 2.79 2.90 3k4oA1 ASN 241 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.90 3k4oA1 ASN 241 HD22 -0.00 0.06 -0.11 -0.04 7.74 7.64 3k4oA1 ASN 242 H 0.08 0.56 -0.46 -0.55 8.53 8.15 3k4oA1 ASN 242 HA -0.02 0.09 0.32 -0.75 4.76 4.39 3k4oA1 ASN 242 HB2 0.18 0.20 0.13 -0.04 2.88 3.34 3k4oA1 ASN 242 HB3 0.27 -0.05 -0.14 -0.04 2.79 2.83 3k4oA1 ASN 242 HD21 0.11 -0.06 0.04 -0.04 7.03 7.08 3k4oA1 ASN 242 HD22 0.24 0.33 0.15 -0.04 7.74 8.42 3k4oA1 ILE 243 H 0.15 0.13 -0.18 -0.55 8.25 7.80 3k4oA1 ILE 243 HA 0.13 0.07 0.29 -0.75 4.18 3.92 3k4oA1 ILE 243 HB 0.13 -0.05 0.01 -0.04 1.89 1.95 3k4oA1 ILE 243 HG12 0.38 -0.00 -0.07 -0.04 1.49 1.76 3k4oA1 ILE 243 HG13 0.31 -0.03 -0.01 -0.04 1.21 1.44 3k4oA1 ILE 243 HG23 0.12 0.04 -0.24 -0.04 0.93 0.80 3k4oA1 ILE 243 HD13 0.10 0.01 -0.01 -0.04 0.88 0.94 3k4oA1 TYR 244 H 0.17 -0.04 -0.33 -0.55 8.29 7.53 3k4oA1 TYR 244 HA 0.01 0.15 0.31 -0.75 4.56 4.28 3k4oA1 TYR 244 HB2 -0.01 -0.07 0.11 -0.04 3.06 3.04 3k4oA1 TYR 244 HB3 -0.03 0.03 0.14 -0.04 2.98 3.08 3k4oA1 TYR 244 HD2 -0.03 0.06 -0.05 -0.04 7.15 7.08 3k4oA1 TYR 244 HE2 -0.07 0.07 -0.29 -0.04 6.85 6.52 3k4oA1 LYS 245 H 0.06 0.65 -0.09 -0.55 8.42 8.47 3k4oA1 LYS 245 HA -0.28 0.03 0.33 -0.75 4.32 3.64 3k4oA1 LYS 245 HB2 -0.10 0.05 0.09 -0.04 1.87 1.88 3k4oA1 LYS 245 HB3 -0.12 0.00 -0.09 -0.04 1.79 1.54 3k4oA1 LYS 245 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 3k4oA1 LYS 245 HG3 0.11 0.03 0.05 -0.04 1.46 1.60 3k4oA1 LYS 245 HD2 -0.01 -0.04 -0.17 -0.04 1.69 1.42 3k4oA1 LYS 245 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.53 3k4oA1 LYS 245 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 3k4oA1 LYS 245 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 3k4oA1 ALA 246 H -0.21 0.64 -0.18 -0.55 8.40 8.10 3k4oA1 ALA 246 HA -0.06 0.27 0.34 -0.75 4.34 4.14 3k4oA1 ALA 246 HB3 -0.48 -0.04 -0.02 -0.04 1.41 0.84 3k4oA1 LEU 247 H -0.08 0.53 -0.28 -0.55 8.37 7.99 3k4oA1 LEU 247 HA -0.00 -0.00 0.36 -0.75 4.35 3.95 3k4oA1 LEU 247 HB2 -0.04 0.16 0.12 -0.04 1.64 1.84 3k4oA1 LEU 247 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 3k4oA1 LEU 247 HG 0.03 -0.01 -0.02 -0.04 1.64 1.61 3k4oA1 LEU 247 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 3k4oA1 LEU 247 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3k4oA1 LEU 248 H -0.17 0.31 -0.47 -0.55 8.37 7.49 3k4oA1 LEU 248 HA 0.05 0.15 0.59 -0.75 4.35 4.39 3k4oA1 LEU 248 HB2 -0.32 0.05 0.09 -0.04 1.64 1.42 3k4oA1 LEU 248 HB3 -0.31 -0.05 0.13 -0.04 1.64 1.37 3k4oA1 LEU 248 HG -1.08 0.06 -0.10 -0.04 1.64 0.48 3k4oA1 LEU 248 HD13 -1.03 -0.03 -0.03 -0.04 0.93 -0.20 3k4oA1 LEU 248 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.40 3k4oA1 GLY 249 H 0.06 0.43 -0.63 -0.55 8.43 7.74 3k4oA1 GLY 249 HA2 0.19 0.01 0.18 -0.51 4.01 3.88 3k4oA1 GLY 249 HA3 0.10 0.11 0.50 -0.51 4.01 4.20 3k4oA1 GLU 250 H -0.04 0.35 -0.27 -0.55 8.60 8.09 3k4oA1 GLU 250 HA -0.09 0.03 0.49 -0.75 4.29 3.97 3k4oA1 GLU 250 HB2 -0.14 -0.01 -0.11 -0.04 2.09 1.80 3k4oA1 GLU 250 HB3 -0.13 -0.01 -0.10 -0.04 1.99 1.71 3k4oA1 GLU 250 HG2 -0.08 -0.01 -0.07 -0.04 2.34 2.14 3k4oA1 GLU 250 HG3 -0.11 0.09 -0.14 -0.04 2.34 2.14 3k4oA1 VAL 251 H -0.28 0.10 0.11 -0.55 8.24 7.61 3k4oA1 VAL 251 HA -1.78 0.03 0.26 -0.75 4.13 1.89 3k4oA1 VAL 251 HB -0.49 0.01 -0.09 -0.04 2.12 1.51 3k4oA1 VAL 251 HG13 -0.30 0.01 0.03 -0.04 0.97 0.67 3k4oA1 VAL 251 HG23 -0.20 -0.02 -0.03 -0.04 0.95 0.66 3k4oA1 GLU 252 H -0.64 0.21 0.05 -0.55 8.60 7.66 3k4oA1 GLU 252 HA -0.16 0.13 0.74 -0.75 4.29 4.25 3k4oA1 GLU 252 HB2 -0.52 -0.05 -0.02 -0.04 2.09 1.45 3k4oA1 GLU 252 HB3 -0.15 -0.11 -0.04 -0.04 1.99 1.65 3k4oA1 GLU 252 HG2 -0.31 0.31 -0.49 -0.04 2.34 1.82 3k4oA1 GLU 252 HG3 -0.34 0.02 -0.06 -0.04 2.34 1.92 3k4oA1 GLY 253 H -0.01 0.12 0.10 -0.55 8.43 8.09 3k4oA1 GLY 253 HA2 0.05 0.05 0.49 -0.51 4.01 4.09 3k4oA1 GLY 253 HA3 0.14 0.16 0.74 -0.51 4.01 4.54 3k4oA1 THR 254 H 0.13 0.58 0.50 -0.55 8.28 8.95 3k4oA1 THR 254 HA 0.03 0.39 0.99 -0.75 4.39 5.05 3k4oA1 THR 254 HB 0.10 -0.15 0.27 -0.04 4.32 4.50 3k4oA1 THR 254 HG23 0.07 0.01 -0.24 -0.04 1.22 1.02 3k4oA1 GLU 255 H 0.03 0.63 0.28 -0.55 8.60 8.99 3k4oA1 GLU 255 HA 0.32 0.22 0.99 -0.75 4.29 5.07 3k4oA1 GLU 255 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.08 3k4oA1 GLU 255 HB3 0.02 0.07 0.28 -0.04 1.99 2.31 3k4oA1 GLU 255 HG2 0.10 -0.11 -0.37 -0.04 2.34 1.92 3k4oA1 GLU 255 HG3 0.32 0.07 -0.04 -0.04 2.34 2.65 3k4oA1 ILE 256 H 0.23 0.92 0.40 -0.55 8.25 9.24 3k4oA1 ILE 256 HA 0.10 0.16 0.97 -0.75 4.18 4.66 3k4oA1 ILE 256 HB 0.18 -0.00 0.12 -0.04 1.89 2.14 3k4oA1 ILE 256 HG12 0.12 -0.03 -0.14 -0.04 1.49 1.40 3k4oA1 ILE 256 HG13 0.15 0.03 -0.43 -0.04 1.21 0.93 3k4oA1 ILE 256 HG23 0.26 -0.01 -0.12 -0.04 0.93 1.01 3k4oA1 ILE 256 HD13 0.11 -0.04 -0.17 -0.04 0.88 0.75 3k4oA1 ASP 257 H -0.10 0.57 0.29 -0.55 8.40 8.61 3k4oA1 ASP 257 HA 0.05 0.22 1.31 -0.75 4.63 5.45 3k4oA1 ASP 257 HB2 0.03 -0.00 -0.11 -0.04 2.71 2.59 3k4oA1 ASP 257 HB3 -0.09 -0.04 0.13 -0.04 2.70 2.65 3k4oA1 PHE 258 H 0.14 0.72 0.27 -0.55 8.34 8.92 3k4oA1 PHE 258 HA -0.01 0.03 0.76 -0.75 4.62 4.65 3k4oA1 PHE 258 HB2 -0.02 0.17 -0.04 -0.04 3.15 3.23 3k4oA1 PHE 258 HB3 -0.02 0.05 0.23 -0.04 3.06 3.28 3k4oA1 PHE 258 HD2 -0.02 0.06 -0.20 -0.04 7.28 7.08 3k4oA1 PHE 258 HE2 -0.06 -0.04 -0.16 -0.04 7.38 7.08 3k4oA1 PHE 258 HZ -0.09 -0.09 -0.30 -0.04 7.32 6.79 3k4oA1 SER 259 H 0.03 -0.05 -0.03 -0.55 8.46 7.86 3k4oA1 SER 259 HA 0.04 0.36 0.39 -0.75 4.49 4.53 3k4oA1 SER 259 HB2 0.01 0.10 0.02 -0.04 3.95 4.03 3k4oA1 SER 259 HB3 0.01 0.01 -0.08 -0.04 3.93 3.83 3k4oA1 GLU 260 H 0.02 0.29 0.11 -0.55 8.60 8.47 3k4oA1 GLU 260 HA 0.01 0.17 0.61 -0.75 4.29 4.33 3k4oA1 GLU 260 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 3k4oA1 GLU 260 HB3 0.01 -0.03 0.09 -0.04 1.99 2.01 3k4oA1 GLU 260 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 3k4oA1 GLU 260 HG3 0.03 0.12 0.01 -0.04 2.34 2.46