============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 5 0.840 347.015 99.987 444.916 -99.200 -91.000 TYR 24 0.840 353.338 98.738 422.314 -99.200 -91.000 PHE 34 1.000 346.481 105.703 430.397 -99.200 -91.000 PHE 46 1.000 333.518 110.493 438.729 -99.200 -91.000 TRP 59 1.040 336.738 117.235 438.903 -99.200 -91.000 TRP6 59 1.020 338.926 118.124 439.061 -99.200 -91.000 PHE 61 1.000 337.175 112.161 433.655 -99.200 -91.000 PHE 63 1.000 340.655 113.876 428.786 -99.200 -91.000 TYR 77 0.840 353.142 107.199 422.740 -99.200 -91.000 TYR 87 0.840 340.814 117.080 433.379 -99.200 -91.000 PHE 88 1.000 342.713 110.683 433.625 -99.200 -91.000 PHE 91 1.000 339.058 113.043 439.124 -99.200 -91.000 PHE 124 1.000 332.858 104.205 437.586 -99.200 -91.000 PHE 129 1.000 348.455 97.425 437.341 -99.200 -91.000 TYR 135 0.840 349.546 101.850 455.083 -99.200 -91.000 TRP 139 1.040 340.167 97.902 451.714 -99.200 -91.000 TRP6 139 1.020 339.124 99.675 452.881 -99.200 -91.000 PHE 150 1.000 348.435 98.149 458.905 -99.200 -91.000 PHE 152 1.000 352.773 100.385 462.605 -99.200 -91.000 HIS 153 0.900 362.801 103.750 463.889 -99.200 -91.000 PHE 158 1.000 353.903 103.135 475.607 -99.200 -91.000 TYR 160 0.840 353.221 114.735 477.685 -99.200 -91.000 PHE 164 1.000 353.340 114.550 491.728 -99.200 -91.000 HIS 173 0.900 354.211 118.110 499.454 -99.200 -91.000 TRP 181 1.040 353.690 108.449 484.662 -99.200 -91.000 TRP6 181 1.020 352.767 108.382 486.845 -99.200 -91.000 PHE 193 1.000 359.294 110.333 494.129 -99.200 -91.000 TYR 195 0.840 361.898 113.414 498.812 -99.200 -91.000 PHE 208 1.000 360.212 103.069 494.435 -99.200 -91.000 HIS 210 0.900 354.833 103.831 484.918 -99.200 -91.000 PHE 232 1.000 360.696 111.403 485.246 -99.200 -91.000 PHE 234 1.000 366.135 116.911 484.936 -99.200 -91.000 TRP 247 1.040 356.118 117.852 494.996 -99.200 -91.000 TRP6 247 1.020 357.383 115.991 494.276 -99.200 -91.000 TYR 248 0.840 365.327 120.634 496.132 -99.200 -91.000 PHE 249 1.000 363.051 113.454 492.554 -99.200 -91.000 PHE 263 1.000 357.696 93.653 477.460 -99.200 -91.000 TYR 273 0.840 362.492 89.580 478.096 -99.200 -91.000 PHE 277 1.000 368.813 96.694 483.530 -99.200 -91.000 PHE 285 1.000 354.025 94.693 474.250 -99.200 -91.000 PHE 292 1.000 361.028 101.109 489.261 -99.200 -91.000 PHE 308 1.000 371.626 107.837 500.548 -99.200 -91.000 PHE 314 1.000 364.925 111.042 505.953 -99.200 -91.000 HIS 316 0.900 372.514 114.982 499.320 -99.200 -91.000 HIS 317 0.900 365.037 114.669 498.326 -99.200 -91.000 TYR 353 0.840 343.002 122.314 450.588 -99.200 -91.000 PHE 361 1.000 339.616 110.788 462.317 -99.200 -91.000 TRP 367 1.040 349.194 109.353 468.255 -99.200 -91.000 TRP6 367 1.020 347.840 108.174 466.720 -99.200 -91.000 TYR 374 0.840 343.062 103.872 467.290 -99.200 -91.000 PHE 386 1.000 346.882 107.225 459.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kz4K1 MET 1 HA -0.18 -0.01 0.18 -0.75 4.52 3.75 3kz4K1 MET 1 HB2 -0.31 0.07 0.03 -0.04 2.15 1.90 3kz4K1 MET 1 HB3 -0.27 -0.03 0.09 -0.04 2.03 1.78 3kz4K1 MET 1 HG2 -1.86 0.08 -0.06 -0.04 2.63 0.74 3kz4K1 MET 1 HG3 -0.93 -0.05 -0.24 -0.04 2.56 1.30 3kz4K1 MET 1 HE3 -0.61 0.03 -0.04 -0.04 2.10 1.44 3kz4K1 ASP 2 H -0.17 0.23 0.06 -0.55 8.40 7.97 3kz4K1 ASP 2 HA -0.13 -0.01 0.31 -0.75 4.63 4.04 3kz4K1 ASP 2 HB2 0.04 -0.01 0.01 -0.04 2.71 2.71 3kz4K1 ASP 2 HB3 -0.02 0.01 0.10 -0.04 2.70 2.75 3kz4K1 VAL 3 H -0.02 0.14 -0.70 -0.55 8.24 7.11 3kz4K1 VAL 3 HA 0.06 -0.01 0.21 -0.75 4.13 3.63 3kz4K1 VAL 3 HB -0.02 -0.17 -0.00 -0.04 2.12 1.89 3kz4K1 VAL 3 HG13 0.08 0.02 -0.17 -0.04 0.97 0.85 3kz4K1 VAL 3 HG23 0.01 0.07 -0.12 -0.04 0.95 0.86 3kz4K1 LEU 4 H -0.04 0.13 -0.11 -0.55 8.37 7.81 3kz4K1 LEU 4 HA -0.02 -0.03 0.23 -0.75 4.35 3.79 3kz4K1 LEU 4 HB2 -0.07 -0.04 0.09 -0.04 1.64 1.58 3kz4K1 LEU 4 HB3 -0.07 0.11 0.06 -0.04 1.64 1.69 3kz4K1 LEU 4 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 3kz4K1 LEU 4 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.77 3kz4K1 LEU 4 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 3kz4K1 TYR 5 H 0.08 0.23 -0.38 -0.55 8.29 7.68 3kz4K1 TYR 5 HA -0.02 -0.06 0.32 -0.75 4.56 4.04 3kz4K1 TYR 5 HB2 -0.05 -0.07 0.11 -0.04 3.06 3.01 3kz4K1 TYR 5 HB3 -0.01 0.21 0.24 -0.04 2.98 3.38 3kz4K1 TYR 5 HD2 0.02 0.01 0.04 -0.04 7.15 7.18 3kz4K1 TYR 5 HE2 0.00 0.13 -0.00 -0.04 6.85 6.94 3kz4K1 SER 6 H 0.15 0.35 0.08 -0.55 8.46 8.50 3kz4K1 SER 6 HA -0.06 -0.02 0.33 -0.75 4.49 3.98 3kz4K1 SER 6 HB2 0.06 0.10 -0.03 -0.04 3.95 4.04 3kz4K1 SER 6 HB3 0.06 0.09 -0.22 -0.04 3.93 3.82 3kz4K1 LEU 7 H 0.00 0.35 -0.30 -0.55 8.37 7.87 3kz4K1 LEU 7 HA 0.02 -0.02 0.27 -0.75 4.35 3.86 3kz4K1 LEU 7 HB2 -0.00 0.09 -0.00 -0.04 1.64 1.68 3kz4K1 LEU 7 HB3 0.06 -0.08 0.05 -0.04 1.64 1.62 3kz4K1 LEU 7 HG 0.01 0.27 -0.19 -0.04 1.64 1.69 3kz4K1 LEU 7 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.73 3kz4K1 LEU 7 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.73 3kz4K1 SER 8 H -0.11 0.83 -0.52 -0.55 8.46 8.11 3kz4K1 SER 8 HA -0.03 0.07 0.90 -0.75 4.49 4.68 3kz4K1 SER 8 HB2 -0.16 0.07 0.26 -0.04 3.95 4.09 3kz4K1 SER 8 HB3 -0.06 -0.06 0.06 -0.04 3.93 3.83 3kz4K1 LYS 9 H -0.32 0.28 0.15 -0.55 8.42 7.97 3kz4K1 LYS 9 HA -0.04 -0.08 0.33 -0.75 4.32 3.77 3kz4K1 LYS 9 HB2 -0.34 -0.04 0.17 -0.04 1.87 1.62 3kz4K1 LYS 9 HB3 -0.01 0.12 0.02 -0.04 1.79 1.89 3kz4K1 LYS 9 HG2 -0.04 0.09 0.07 -0.04 1.46 1.53 3kz4K1 LYS 9 HG3 0.17 -0.02 0.08 -0.04 1.46 1.64 3kz4K1 LYS 9 HD2 0.01 -0.05 0.09 -0.04 1.69 1.70 3kz4K1 LYS 9 HD3 0.02 -0.04 0.09 -0.04 1.68 1.71 3kz4K1 LYS 9 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.94 3kz4K1 LYS 9 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 3kz4K1 THR 10 H -0.04 0.44 -1.12 -0.55 8.28 7.01 3kz4K1 THR 10 HA -0.10 -0.00 0.29 -0.75 4.39 3.83 3kz4K1 THR 10 HB -0.02 0.10 -0.20 -0.04 4.32 4.17 3kz4K1 THR 10 HG23 0.07 -0.03 -0.21 -0.04 1.22 1.01 3kz4K1 LEU 11 H -0.01 0.34 0.06 -0.55 8.37 8.22 3kz4K1 LEU 11 HA -0.07 -0.02 0.43 -0.75 4.35 3.93 3kz4K1 LEU 11 HB2 -0.01 0.02 0.20 -0.04 1.64 1.81 3kz4K1 LEU 11 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.56 3kz4K1 LEU 11 HG 0.03 0.52 0.34 -0.04 1.64 2.49 3kz4K1 LEU 11 HD13 0.09 -0.05 0.00 -0.04 0.93 0.93 3kz4K1 LEU 11 HD23 0.01 -0.04 0.01 -0.04 0.89 0.82 3kz4K1 LYS 12 H -0.02 0.49 -0.13 -0.55 8.42 8.20 3kz4K1 LYS 12 HA -0.02 0.07 0.38 -0.75 4.32 3.99 3kz4K1 LYS 12 HB2 -0.02 0.09 -0.00 -0.04 1.87 1.90 3kz4K1 LYS 12 HB3 -0.01 -0.10 0.07 -0.04 1.79 1.71 3kz4K1 LYS 12 HG2 -0.01 -0.06 -0.24 -0.04 1.46 1.12 3kz4K1 LYS 12 HG3 -0.01 0.14 0.03 -0.04 1.46 1.57 3kz4K1 LYS 12 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 3kz4K1 LYS 12 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 3kz4K1 LYS 12 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 3kz4K1 LYS 12 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 3kz4K1 ASP 13 H 0.01 0.35 -0.06 -0.55 8.40 8.15 3kz4K1 ASP 13 HA 0.01 -0.05 0.35 -0.75 4.63 4.19 3kz4K1 ASP 13 HB2 0.11 0.59 0.24 -0.04 2.71 3.61 3kz4K1 ASP 13 HB3 0.09 -0.04 0.11 -0.04 2.70 2.82 3kz4K1 ALA 14 H -0.04 0.02 -2.02 -0.55 8.40 5.81 3kz4K1 ALA 14 HA -0.11 0.06 0.84 -0.75 4.34 4.38 3kz4K1 ALA 14 HB3 -0.18 0.08 0.14 -0.04 1.41 1.41 3kz4K1 ARG 15 H -0.07 1.05 0.41 -0.55 8.46 9.29 3kz4K1 ARG 15 HA -0.07 -0.04 0.38 -0.75 4.34 3.85 3kz4K1 ARG 15 HB2 -0.05 -0.05 0.16 -0.04 1.90 1.91 3kz4K1 ARG 15 HB3 -0.03 0.05 0.09 -0.04 1.80 1.87 3kz4K1 ARG 15 HG2 -0.02 0.02 0.07 -0.04 1.67 1.69 3kz4K1 ARG 15 HG3 -0.03 -0.06 0.16 -0.04 1.67 1.70 3kz4K1 ARG 15 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 3kz4K1 ARG 15 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.14 3kz4K1 ASP 16 H -0.04 0.12 -1.16 -0.55 8.40 6.77 3kz4K1 ASP 16 HA -0.02 0.15 0.91 -0.75 4.63 4.91 3kz4K1 ASP 16 HB2 -0.01 0.02 0.00 -0.04 2.71 2.67 3kz4K1 ASP 16 HB3 -0.01 -0.09 -0.08 -0.04 2.70 2.48 3kz4K1 LYS 17 H -0.03 0.23 -0.18 -0.55 8.42 7.89 3kz4K1 LYS 17 HA -0.01 0.06 0.55 -0.75 4.32 4.17 3kz4K1 LYS 17 HB2 -0.02 0.29 0.18 -0.04 1.87 2.28 3kz4K1 LYS 17 HB3 -0.02 -0.06 0.21 -0.04 1.79 1.88 3kz4K1 LYS 17 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 3kz4K1 LYS 17 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 3kz4K1 LYS 17 HD2 0.02 0.12 0.13 -0.04 1.69 1.92 3kz4K1 LYS 17 HD3 0.00 0.02 0.11 -0.04 1.68 1.77 3kz4K1 LYS 17 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 3kz4K1 LYS 17 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 3kz4K1 ILE 18 H -0.03 0.29 -0.64 -0.55 8.25 7.32 3kz4K1 ILE 18 HA 0.00 0.15 0.97 -0.75 4.18 4.55 3kz4K1 ILE 18 HB -0.07 0.04 0.06 -0.04 1.89 1.87 3kz4K1 ILE 18 HG12 -0.06 -0.05 -0.15 -0.04 1.49 1.19 3kz4K1 ILE 18 HG13 -0.06 -0.06 -0.36 -0.04 1.21 0.69 3kz4K1 ILE 18 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.62 3kz4K1 ILE 18 HD13 -0.19 0.01 -0.17 -0.04 0.88 0.49 3kz4K1 VAL 19 H 0.02 0.24 0.00 -0.55 8.24 7.95 3kz4K1 VAL 19 HA 0.01 0.14 0.78 -0.75 4.13 4.30 3kz4K1 VAL 19 HB 0.01 -0.01 -0.09 -0.04 2.12 1.99 3kz4K1 VAL 19 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 3kz4K1 VAL 19 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 3kz4K1 GLU 20 H 0.02 0.14 0.08 -0.55 8.60 8.30 3kz4K1 GLU 20 HA 0.04 -0.00 0.22 -0.75 4.29 3.79 3kz4K1 GLU 20 HB2 0.02 -0.03 0.18 -0.04 2.09 2.21 3kz4K1 GLU 20 HB3 0.01 0.05 0.21 -0.04 1.99 2.22 3kz4K1 GLU 20 HG2 0.01 0.09 -0.02 -0.04 2.34 2.38 3kz4K1 GLU 20 HG3 0.02 -0.19 0.09 -0.04 2.34 2.22 3kz4K1 GLY 21 H 0.03 0.14 0.27 -0.55 8.43 8.32 3kz4K1 GLY 21 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 3kz4K1 GLY 21 HA3 0.01 0.12 0.84 -0.51 4.01 4.47 3kz4K1 THR 22 H 0.01 0.17 0.07 -0.55 8.28 7.99 3kz4K1 THR 22 HA 0.01 -0.02 0.37 -0.75 4.39 3.99 3kz4K1 THR 22 HB 0.01 0.01 0.15 -0.04 4.32 4.45 3kz4K1 THR 22 HG23 0.02 0.07 0.02 -0.04 1.22 1.29 3kz4K1 LEU 23 H 0.01 0.06 0.20 -0.55 8.37 8.10 3kz4K1 LEU 23 HA 0.03 0.27 0.82 -0.75 4.35 4.72 3kz4K1 LEU 23 HB2 0.01 -0.06 0.11 -0.04 1.64 1.66 3kz4K1 LEU 23 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 3kz4K1 LEU 23 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 3kz4K1 LEU 23 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 3kz4K1 LEU 23 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 3kz4K1 TYR 24 H 0.13 0.67 0.33 -0.55 8.29 8.87 3kz4K1 TYR 24 HA -0.03 0.08 0.32 -0.75 4.56 4.18 3kz4K1 TYR 24 HB2 -0.06 0.27 0.14 -0.04 3.06 3.37 3kz4K1 TYR 24 HB3 -0.03 -0.11 0.24 -0.04 2.98 3.04 3kz4K1 TYR 24 HD2 -0.03 -0.03 -0.04 -0.04 7.15 7.01 3kz4K1 TYR 24 HE2 0.00 0.00 -0.01 -0.04 6.85 6.80 3kz4K1 SER 25 H 0.07 0.16 -0.02 -0.55 8.46 8.12 3kz4K1 SER 25 HA -0.15 0.00 0.35 -0.75 4.49 3.93 3kz4K1 SER 25 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 3kz4K1 SER 25 HB3 0.02 0.04 0.15 -0.04 3.93 4.09 3kz4K1 ASN 26 H -0.05 0.44 -0.74 -0.55 8.53 7.63 3kz4K1 ASN 26 HA -0.04 0.09 0.63 -0.75 4.76 4.69 3kz4K1 ASN 26 HB2 -0.02 0.15 0.05 -0.04 2.88 3.02 3kz4K1 ASN 26 HB3 -0.02 -0.01 0.18 -0.04 2.79 2.90 3kz4K1 ASN 26 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 3kz4K1 ASN 26 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.70 3kz4K1 VAL 27 H -0.20 0.60 0.08 -0.55 8.24 8.17 3kz4K1 VAL 27 HA -0.08 0.18 0.81 -0.75 4.13 4.29 3kz4K1 VAL 27 HB -0.06 -0.08 0.13 -0.04 2.12 2.07 3kz4K1 VAL 27 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 3kz4K1 VAL 27 HG23 -0.11 0.05 -0.05 -0.04 0.95 0.79 3kz4K1 SER 28 H -0.34 0.18 0.00 -0.55 8.46 7.76 3kz4K1 SER 28 HA -0.60 0.07 0.37 -0.75 4.49 3.57 3kz4K1 SER 28 HB2 -0.18 0.04 0.03 -0.04 3.95 3.79 3kz4K1 SER 28 HB3 -0.47 -0.00 0.04 -0.04 3.93 3.45 3kz4K1 ASP 29 H -0.09 0.15 -0.20 -0.55 8.40 7.72 3kz4K1 ASP 29 HA -0.01 0.05 0.33 -0.75 4.63 4.24 3kz4K1 ASP 29 HB2 0.00 0.04 -0.07 -0.04 2.71 2.65 3kz4K1 ASP 29 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 3kz4K1 LEU 30 H -0.07 0.17 -0.84 -0.55 8.37 7.08 3kz4K1 LEU 30 HA -0.03 0.12 0.68 -0.75 4.35 4.37 3kz4K1 LEU 30 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 3kz4K1 LEU 30 HB3 -0.05 0.03 0.24 -0.04 1.64 1.82 3kz4K1 LEU 30 HG -0.07 -0.04 -0.36 -0.04 1.64 1.14 3kz4K1 LEU 30 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 3kz4K1 LEU 30 HD23 -0.05 0.01 0.03 -0.04 0.89 0.85 3kz4K1 ILE 31 H -0.05 0.74 0.16 -0.55 8.25 8.56 3kz4K1 ILE 31 HA 0.06 0.00 0.31 -0.75 4.18 3.79 3kz4K1 ILE 31 HB 0.09 -0.04 0.11 -0.04 1.89 2.00 3kz4K1 ILE 31 HG12 -0.11 0.23 -0.16 -0.04 1.49 1.41 3kz4K1 ILE 31 HG13 0.25 -0.02 -0.08 -0.04 1.21 1.32 3kz4K1 ILE 31 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.96 3kz4K1 ILE 31 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.86 3kz4K1 GLN 32 H 0.03 0.34 -0.20 -0.55 8.47 8.09 3kz4K1 GLN 32 HA 0.05 -0.06 0.27 -0.75 4.36 3.87 3kz4K1 GLN 32 HB2 0.00 0.07 0.01 -0.04 2.15 2.19 3kz4K1 GLN 32 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 3kz4K1 GLN 32 HG2 0.04 0.05 0.07 -0.04 2.40 2.52 3kz4K1 GLN 32 HG3 0.02 -0.02 -0.00 -0.04 2.39 2.34 3kz4K1 GLN 32 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 3kz4K1 GLN 32 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 3kz4K1 GLN 33 H -0.03 0.21 -0.14 -0.55 8.47 7.97 3kz4K1 GLN 33 HA -0.07 -0.02 0.32 -0.75 4.36 3.83 3kz4K1 GLN 33 HB2 -0.18 -0.04 0.14 -0.04 2.15 2.02 3kz4K1 GLN 33 HB3 -0.18 0.15 0.17 -0.04 2.02 2.12 3kz4K1 GLN 33 HG2 -0.84 -0.06 -0.08 -0.04 2.40 1.38 3kz4K1 GLN 33 HG3 -0.26 0.03 -0.48 -0.04 2.39 1.64 3kz4K1 GLN 33 HE21 -0.11 0.22 0.05 -0.04 6.97 7.09 3kz4K1 GLN 33 HE22 -0.18 -0.07 -0.15 -0.04 7.69 7.25 3kz4K1 PHE 34 H 0.07 0.50 -0.34 -0.55 8.34 8.02 3kz4K1 PHE 34 HA -0.16 -0.05 0.31 -0.75 4.62 3.96 3kz4K1 PHE 34 HB2 -0.12 -0.01 0.05 -0.04 3.15 3.03 3kz4K1 PHE 34 HB3 -0.07 0.13 0.24 -0.04 3.06 3.32 3kz4K1 PHE 34 HD2 -0.13 -0.01 -0.07 -0.04 7.28 7.03 3kz4K1 PHE 34 HE2 -0.25 -0.01 -0.09 -0.04 7.38 6.99 3kz4K1 PHE 34 HZ -0.41 -0.01 -0.09 -0.04 7.32 6.76 3kz4K1 ASN 35 H 0.09 0.38 0.09 -0.55 8.53 8.55 3kz4K1 ASN 35 HA -0.27 -0.06 0.38 -0.75 4.76 4.05 3kz4K1 ASN 35 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 3kz4K1 ASN 35 HB3 -0.03 -0.06 0.00 -0.04 2.79 2.67 3kz4K1 ASN 35 HD21 0.16 -0.08 -0.11 -0.04 7.03 6.95 3kz4K1 ASN 35 HD22 0.10 0.10 -0.22 -0.04 7.74 7.68 3kz4K1 GLN 36 H -0.07 0.36 -0.18 -0.55 8.47 8.04 3kz4K1 GLN 36 HA -0.07 -0.11 0.31 -0.75 4.36 3.74 3kz4K1 GLN 36 HB2 -0.04 -0.14 0.05 -0.04 2.15 1.97 3kz4K1 GLN 36 HB3 -0.08 0.41 0.11 -0.04 2.02 2.42 3kz4K1 GLN 36 HG2 -0.04 0.08 0.07 -0.04 2.40 2.46 3kz4K1 GLN 36 HG3 -0.07 0.03 -0.27 -0.04 2.39 2.04 3kz4K1 GLN 36 HE21 -0.04 -0.09 0.05 -0.04 6.97 6.85 3kz4K1 GLN 36 HE22 -0.06 0.04 0.01 -0.04 7.69 7.64 3kz4K1 MET 37 H -0.21 0.59 -0.37 -0.55 8.47 7.93 3kz4K1 MET 37 HA -0.12 -0.02 0.39 -0.75 4.52 4.01 3kz4K1 MET 37 HB2 -0.18 0.01 0.13 -0.04 2.15 2.07 3kz4K1 MET 37 HB3 -0.43 0.14 0.26 -0.04 2.03 1.96 3kz4K1 MET 37 HG2 -0.09 -0.04 -0.26 -0.04 2.63 2.19 3kz4K1 MET 37 HG3 -0.06 -0.04 -0.06 -0.04 2.56 2.35 3kz4K1 MET 37 HE3 -0.57 -0.00 -0.02 -0.04 2.10 1.47 3kz4K1 ILE 38 H -0.41 0.24 0.12 -0.55 8.25 7.65 3kz4K1 ILE 38 HA -0.05 -0.10 0.35 -0.75 4.18 3.62 3kz4K1 ILE 38 HB -0.11 -0.00 0.08 -0.04 1.89 1.82 3kz4K1 ILE 38 HG12 -0.63 -0.08 0.06 -0.04 1.49 0.79 3kz4K1 ILE 38 HG13 -0.61 0.24 0.18 -0.04 1.21 0.98 3kz4K1 ILE 38 HG23 0.04 0.03 0.03 -0.04 0.93 0.99 3kz4K1 ILE 38 HD13 -0.26 -0.02 0.01 -0.04 0.88 0.58 3kz4K1 ILE 39 H -0.10 0.33 -0.43 -0.55 8.25 7.50 3kz4K1 ILE 39 HA -0.02 -0.06 0.33 -0.75 4.18 3.68 3kz4K1 ILE 39 HB -0.07 0.21 0.17 -0.04 1.89 2.16 3kz4K1 ILE 39 HG12 -0.02 -0.07 -0.03 -0.04 1.49 1.33 3kz4K1 ILE 39 HG13 -0.06 0.08 -0.13 -0.04 1.21 1.06 3kz4K1 ILE 39 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3kz4K1 ILE 39 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 3kz4K1 THR 40 H -0.11 0.40 0.14 -0.55 8.28 8.17 3kz4K1 THR 40 HA -0.17 -0.07 0.36 -0.75 4.39 3.75 3kz4K1 THR 40 HB -0.19 0.04 0.12 -0.04 4.32 4.25 3kz4K1 THR 40 HG23 -0.43 -0.02 0.03 -0.04 1.22 0.75 3kz4K1 MET 41 H -0.13 0.35 -0.59 -0.55 8.47 7.55 3kz4K1 MET 41 HA -0.26 -0.02 0.41 -0.75 4.52 3.89 3kz4K1 MET 41 HB2 -0.01 0.06 0.18 -0.04 2.15 2.34 3kz4K1 MET 41 HB3 -0.52 -0.12 -0.04 -0.04 2.03 1.32 3kz4K1 MET 41 HG2 -0.11 0.20 -0.24 -0.04 2.63 2.44 3kz4K1 MET 41 HG3 -0.05 -0.10 -0.12 -0.04 2.56 2.24 3kz4K1 MET 41 HE3 -0.76 -0.02 -0.12 -0.04 2.10 1.16 3kz4K1 ASN 42 H 0.09 0.31 0.15 -0.55 8.53 8.54 3kz4K1 ASN 42 HA 0.29 -0.21 0.17 -0.75 4.76 4.25 3kz4K1 ASN 42 HB2 0.07 0.14 0.10 -0.04 2.88 3.15 3kz4K1 ASN 42 HB3 0.13 -0.04 -0.01 -0.04 2.79 2.83 3kz4K1 ASN 42 HD21 0.13 -0.04 -0.04 -0.04 7.03 7.05 3kz4K1 ASN 42 HD22 0.07 0.02 -0.10 -0.04 7.74 7.68 3kz4K1 GLY 43 H 0.19 0.16 0.26 -0.55 8.43 8.49 3kz4K1 GLY 43 HA2 0.08 -0.10 0.43 -0.51 4.01 3.92 3kz4K1 GLY 43 HA3 0.05 0.21 0.92 -0.51 4.01 4.68 3kz4K1 ASN 44 H 0.07 0.51 -0.04 -0.55 8.53 8.52 3kz4K1 ASN 44 HA 0.09 0.08 0.91 -0.75 4.76 5.09 3kz4K1 ASN 44 HB2 0.10 0.10 0.10 -0.04 2.88 3.14 3kz4K1 ASN 44 HB3 0.27 -0.04 -0.00 -0.04 2.79 2.98 3kz4K1 ASN 44 HD21 -0.10 -0.10 0.02 -0.04 7.03 6.81 3kz4K1 ASN 44 HD22 -0.10 0.48 0.17 -0.04 7.74 8.25 3kz4K1 GLU 45 H 0.08 0.16 0.22 -0.55 8.60 8.51 3kz4K1 GLU 45 HA 0.40 0.26 1.03 -0.75 4.29 5.23 3kz4K1 GLU 45 HB2 0.09 -0.04 0.11 -0.04 2.09 2.21 3kz4K1 GLU 45 HB3 0.17 0.03 0.02 -0.04 1.99 2.16 3kz4K1 GLU 45 HG2 0.20 0.03 0.01 -0.04 2.34 2.54 3kz4K1 GLU 45 HG3 0.14 0.01 -0.14 -0.04 2.34 2.31 3kz4K1 PHE 46 H 0.58 0.45 0.30 -0.55 8.34 9.12 3kz4K1 PHE 46 HA 0.16 0.21 0.95 -0.75 4.62 5.19 3kz4K1 PHE 46 HB2 0.36 -0.03 -0.04 -0.04 3.15 3.40 3kz4K1 PHE 46 HB3 0.24 -0.02 -0.04 -0.04 3.06 3.20 3kz4K1 PHE 46 HD2 0.07 -0.10 -0.37 -0.04 7.28 6.84 3kz4K1 PHE 46 HE2 -0.05 0.03 -0.18 -0.04 7.38 7.13 3kz4K1 PHE 46 HZ 0.17 0.02 -0.15 -0.04 7.32 7.32 3kz4K1 GLN 47 H 0.25 0.27 0.14 -0.55 8.47 8.58 3kz4K1 GLN 47 HA 0.37 0.26 0.88 -0.75 4.36 5.11 3kz4K1 GLN 47 HB2 0.12 0.06 -0.04 -0.04 2.15 2.24 3kz4K1 GLN 47 HB3 0.14 -0.00 -0.17 -0.04 2.02 1.95 3kz4K1 GLN 47 HG2 0.07 -0.01 -0.04 -0.04 2.40 2.38 3kz4K1 GLN 47 HG3 0.09 -0.05 -0.08 -0.04 2.39 2.31 3kz4K1 GLN 47 HE21 0.03 0.01 -0.08 -0.04 6.97 6.89 3kz4K1 GLN 47 HE22 0.05 -0.05 -0.12 -0.04 7.69 7.52 3kz4K1 THR 48 H 0.30 0.51 0.18 -0.55 8.28 8.72 3kz4K1 THR 48 HA 0.11 0.08 0.93 -0.75 4.39 4.76 3kz4K1 THR 48 HB 0.07 0.05 0.13 -0.04 4.32 4.53 3kz4K1 THR 48 HG23 0.09 -0.04 -0.30 -0.04 1.22 0.93 3kz4K1 GLY 49 H 0.04 0.06 0.21 -0.55 8.43 8.20 3kz4K1 GLY 49 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 3kz4K1 GLY 49 HA3 0.03 0.60 1.05 -0.51 4.01 5.18 3kz4K1 GLY 50 H 0.01 0.44 0.09 -0.55 8.43 8.43 3kz4K1 GLY 50 HA2 0.02 0.01 0.29 -0.51 4.01 3.81 3kz4K1 GLY 50 HA3 0.02 0.09 0.62 -0.51 4.01 4.23 3kz4K1 ILE 51 H 0.01 0.23 -0.02 -0.55 8.25 7.93 3kz4K1 ILE 51 HA 0.02 0.06 0.71 -0.75 4.18 4.23 3kz4K1 ILE 51 HB 0.02 0.09 -0.15 -0.04 1.89 1.81 3kz4K1 ILE 51 HG12 0.04 0.01 -0.21 -0.04 1.49 1.29 3kz4K1 ILE 51 HG13 0.03 -0.01 0.03 -0.04 1.21 1.22 3kz4K1 ILE 51 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 3kz4K1 ILE 51 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 3kz4K1 GLY 52 H 0.03 0.10 0.13 -0.55 8.43 8.14 3kz4K1 GLY 52 HA2 0.04 0.02 0.38 -0.51 4.01 3.94 3kz4K1 GLY 52 HA3 0.06 0.21 0.50 -0.51 4.01 4.26 3kz4K1 ASN 53 H 0.08 0.45 0.16 -0.55 8.53 8.68 3kz4K1 ASN 53 HA 0.06 0.03 0.47 -0.75 4.76 4.57 3kz4K1 ASN 53 HB2 0.12 0.21 -0.06 -0.04 2.88 3.11 3kz4K1 ASN 53 HB3 0.12 -0.05 0.19 -0.04 2.79 3.00 3kz4K1 ASN 53 HD21 0.04 -0.05 -0.02 -0.04 7.03 6.96 3kz4K1 ASN 53 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 3kz4K1 LEU 54 H 0.04 0.24 -0.98 -0.55 8.37 7.12 3kz4K1 LEU 54 HA -0.07 0.16 0.83 -0.75 4.35 4.51 3kz4K1 LEU 54 HB2 -0.08 0.04 0.04 -0.04 1.64 1.60 3kz4K1 LEU 54 HB3 -0.03 -0.08 0.14 -0.04 1.64 1.63 3kz4K1 LEU 54 HG -0.08 0.21 -0.19 -0.04 1.64 1.54 3kz4K1 LEU 54 HD13 -0.48 -0.00 0.03 -0.04 0.93 0.43 3kz4K1 LEU 54 HD23 -0.08 -0.04 -0.05 -0.04 0.89 0.68 3kz4K1 PRO 55 HA 0.01 0.05 0.36 -0.51 4.44 4.34 3kz4K1 PRO 55 HB2 0.00 -0.01 0.02 -0.04 2.28 2.24 3kz4K1 PRO 55 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 3kz4K1 PRO 55 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 3kz4K1 PRO 55 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 3kz4K1 PRO 55 HD2 -0.13 0.05 0.21 -0.04 3.68 3.77 3kz4K1 PRO 55 HD3 0.03 0.44 0.37 -0.04 3.65 4.45 3kz4K1 ILE 56 H -0.01 0.12 0.06 -0.55 8.25 7.87 3kz4K1 ILE 56 HA 0.03 0.52 1.09 -0.75 4.18 5.06 3kz4K1 ILE 56 HB -0.01 -0.05 0.24 -0.04 1.89 2.03 3kz4K1 ILE 56 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.34 3kz4K1 ILE 56 HG13 0.01 -0.11 -0.13 -0.04 1.21 0.94 3kz4K1 ILE 56 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.81 3kz4K1 ILE 56 HD13 0.01 0.00 -0.00 -0.04 0.88 0.84 3kz4K1 ARG 57 H 0.03 0.20 -0.06 -0.55 8.46 8.08 3kz4K1 ARG 57 HA -0.24 0.09 0.75 -0.75 4.34 4.19 3kz4K1 ARG 57 HB2 -0.22 0.01 0.04 -0.04 1.90 1.69 3kz4K1 ARG 57 HB3 -0.92 0.06 0.01 -0.04 1.80 0.91 3kz4K1 ARG 57 HG2 -0.18 0.01 -0.03 -0.04 1.67 1.43 3kz4K1 ARG 57 HG3 -0.06 -0.11 -0.07 -0.04 1.67 1.39 3kz4K1 ARG 57 HD2 0.08 0.04 -0.01 -0.04 3.22 3.29 3kz4K1 ARG 57 HD3 -0.15 0.01 -0.01 -0.04 3.22 3.03 3kz4K1 ASN 58 H -0.38 0.14 0.24 -0.55 8.53 7.98 3kz4K1 ASN 58 HA -0.04 0.25 1.01 -0.75 4.76 5.22 3kz4K1 ASN 58 HB2 -0.11 -0.05 0.15 -0.04 2.88 2.83 3kz4K1 ASN 58 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.73 3kz4K1 ASN 58 HD21 0.05 -0.03 -0.06 -0.04 7.03 6.95 3kz4K1 ASN 58 HD22 0.06 -0.00 -0.03 -0.04 7.74 7.73 3kz4K1 TRP 59 H 0.45 0.56 0.32 -0.55 7.97 8.76 3kz4K1 TRP 59 HA 0.13 0.15 1.01 -0.75 4.62 5.16 3kz4K1 TRP 59 HB2 0.19 -0.03 -0.06 -0.04 3.23 3.30 3kz4K1 TRP 59 HB3 -0.17 0.04 0.01 -0.04 3.23 3.07 3kz4K1 TRP 59 HD1 0.30 0.18 -0.17 -0.04 7.22 7.49 3kz4K1 TRP 59 HE1 0.12 0.04 -0.13 -0.04 10.20 10.19 3kz4K1 TRP 59 HE3 -0.54 0.01 -0.08 -0.04 7.59 6.94 3kz4K1 TRP 59 HZ2 -0.01 -0.03 -0.06 -0.04 7.44 7.30 3kz4K1 TRP 59 HZ3 -0.16 -0.01 -0.17 -0.04 7.13 6.76 3kz4K1 TRP 59 HH2 -0.02 0.08 0.01 -0.04 7.19 7.22 3kz4K1 ASN 60 H 0.28 0.21 0.21 -0.55 8.53 8.68 3kz4K1 ASN 60 HA 0.43 0.25 0.91 -0.75 4.76 5.59 3kz4K1 ASN 60 HB2 0.14 -0.03 -0.11 -0.04 2.88 2.84 3kz4K1 ASN 60 HB3 0.11 -0.01 -0.08 -0.04 2.79 2.77 3kz4K1 ASN 60 HD21 0.10 0.01 -0.04 -0.04 7.03 7.06 3kz4K1 ASN 60 HD22 0.10 -0.03 -0.09 -0.04 7.74 7.68 3kz4K1 PHE 61 H 0.42 0.22 0.14 -0.55 8.34 8.57 3kz4K1 PHE 61 HA 0.44 0.17 0.98 -0.75 4.62 5.45 3kz4K1 PHE 61 HB2 0.11 0.01 -0.04 -0.04 3.15 3.18 3kz4K1 PHE 61 HB3 0.17 -0.03 0.01 -0.04 3.06 3.16 3kz4K1 PHE 61 HD2 0.01 -0.06 -0.27 -0.04 7.28 6.91 3kz4K1 PHE 61 HE2 -0.73 -0.03 -0.20 -0.04 7.38 6.38 3kz4K1 PHE 61 HZ -1.70 -0.03 -0.14 -0.04 7.32 5.42 3kz4K1 ASP 62 H 0.53 0.14 0.05 -0.55 8.40 8.57 3kz4K1 ASP 62 HA 0.17 0.10 0.40 -0.75 4.63 4.54 3kz4K1 ASP 62 HB2 0.02 0.02 0.16 -0.04 2.71 2.87 3kz4K1 ASP 62 HB3 0.06 0.21 -0.04 -0.04 2.70 2.89 3kz4K1 PHE 63 H 0.49 0.18 0.20 -0.55 8.34 8.65 3kz4K1 PHE 63 HA 0.01 0.17 0.99 -0.75 4.62 5.03 3kz4K1 PHE 63 HB2 0.09 0.06 0.12 -0.04 3.15 3.38 3kz4K1 PHE 63 HB3 0.04 -0.00 0.11 -0.04 3.06 3.17 3kz4K1 PHE 63 HD2 0.06 -0.13 0.08 -0.04 7.28 7.25 3kz4K1 PHE 63 HE2 -0.24 0.07 0.09 -0.04 7.38 7.25 3kz4K1 PHE 63 HZ -0.80 0.04 0.02 -0.04 7.32 6.55 3kz4K1 GLY 64 H 0.11 0.06 0.15 -0.55 8.43 8.20 3kz4K1 GLY 64 HA2 0.05 0.07 0.34 -0.51 4.01 3.96 3kz4K1 GLY 64 HA3 0.06 -0.02 0.40 -0.51 4.01 3.93 3kz4K1 LEU 65 H 0.06 0.04 0.06 -0.55 8.37 7.98 3kz4K1 LEU 65 HA 0.07 0.25 0.79 -0.75 4.35 4.71 3kz4K1 LEU 65 HB2 0.05 -0.04 0.05 -0.04 1.64 1.66 3kz4K1 LEU 65 HB3 0.06 -0.13 0.20 -0.04 1.64 1.72 3kz4K1 LEU 65 HG 0.04 0.00 -0.41 -0.04 1.64 1.22 3kz4K1 LEU 65 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 3kz4K1 LEU 65 HD23 -0.00 0.04 0.01 -0.04 0.89 0.89 3kz4K1 LEU 66 H 0.09 0.22 0.11 -0.55 8.37 8.25 3kz4K1 LEU 66 HA 0.15 0.12 0.84 -0.75 4.35 4.71 3kz4K1 LEU 66 HB2 0.19 -0.01 -0.06 -0.04 1.64 1.72 3kz4K1 LEU 66 HB3 0.29 0.04 -0.05 -0.04 1.64 1.87 3kz4K1 LEU 66 HG 0.16 -0.14 -1.04 -0.04 1.64 0.58 3kz4K1 LEU 66 HD13 0.23 0.01 -0.11 -0.04 0.93 1.01 3kz4K1 LEU 66 HD23 -0.05 0.02 0.02 -0.04 0.89 0.84 3kz4K1 GLY 67 H 0.26 0.15 0.11 -0.55 8.43 8.40 3kz4K1 GLY 67 HA2 0.01 0.02 0.41 -0.51 4.01 3.94 3kz4K1 GLY 67 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.84 3kz4K1 THR 68 H -0.06 0.16 0.21 -0.55 8.28 8.04 3kz4K1 THR 68 HA -0.28 0.18 0.67 -0.75 4.39 4.20 3kz4K1 THR 68 HB 0.00 0.01 0.18 -0.04 4.32 4.47 3kz4K1 THR 68 HG23 0.07 0.03 0.02 -0.04 1.22 1.30 3kz4K1 THR 69 H -0.20 -0.15 -0.40 -0.55 8.28 6.98 3kz4K1 THR 69 HA -0.18 0.17 0.55 -0.75 4.39 4.17 3kz4K1 THR 69 HB -0.11 0.04 0.06 -0.04 4.32 4.27 3kz4K1 THR 69 HG23 -0.07 0.00 0.02 -0.04 1.22 1.12 3kz4K1 LEU 70 H -0.20 -0.01 0.05 -0.55 8.37 7.66 3kz4K1 LEU 70 HA -0.14 -0.07 0.35 -0.75 4.35 3.74 3kz4K1 LEU 70 HB2 -0.33 0.03 -0.04 -0.04 1.64 1.25 3kz4K1 LEU 70 HB3 -0.18 0.22 0.06 -0.04 1.64 1.71 3kz4K1 LEU 70 HG -0.19 -0.08 0.11 -0.04 1.64 1.44 3kz4K1 LEU 70 HD13 -0.20 0.01 0.07 -0.04 0.93 0.77 3kz4K1 LEU 70 HD23 -0.09 -0.00 0.09 -0.04 0.89 0.85 3kz4K1 LEU 71 H -0.08 0.02 0.20 -0.55 8.37 7.97 3kz4K1 LEU 71 HA -0.02 0.14 0.71 -0.75 4.35 4.43 3kz4K1 LEU 71 HB2 -0.03 -0.05 0.17 -0.04 1.64 1.69 3kz4K1 LEU 71 HB3 -0.01 -0.00 0.10 -0.04 1.64 1.69 3kz4K1 LEU 71 HG -0.05 -0.05 0.07 -0.04 1.64 1.56 3kz4K1 LEU 71 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 3kz4K1 LEU 71 HD23 -0.03 0.04 0.01 -0.04 0.89 0.87 3kz4K1 ASN 72 H -0.05 0.01 0.16 -0.55 8.53 8.10 3kz4K1 ASN 72 HA 0.00 0.32 0.97 -0.75 4.76 5.31 3kz4K1 ASN 72 HB2 -0.02 -0.11 0.03 -0.04 2.88 2.74 3kz4K1 ASN 72 HB3 -0.01 0.18 0.09 -0.04 2.79 3.02 3kz4K1 ASN 72 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.89 3kz4K1 ASN 72 HD22 0.00 0.23 0.02 -0.04 7.74 7.95 3kz4K1 LEU 73 H 0.00 0.56 0.11 -0.55 8.37 8.50 3kz4K1 LEU 73 HA -0.08 0.08 0.68 -0.75 4.35 4.28 3kz4K1 LEU 73 HB2 0.05 -0.24 0.02 -0.04 1.64 1.43 3kz4K1 LEU 73 HB3 0.13 -0.03 -0.18 -0.04 1.64 1.53 3kz4K1 LEU 73 HG 0.03 0.39 -0.13 -0.04 1.64 1.89 3kz4K1 LEU 73 HD13 0.09 0.04 -0.15 -0.04 0.93 0.87 3kz4K1 LEU 73 HD23 0.00 -0.01 -0.30 -0.04 0.89 0.54 3kz4K1 ASP 74 H -0.00 0.18 0.16 -0.55 8.40 8.19 3kz4K1 ASP 74 HA 0.02 0.21 0.78 -0.75 4.63 4.88 3kz4K1 ASP 74 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 3kz4K1 ASP 74 HB3 -0.00 0.09 0.05 -0.04 2.70 2.80 3kz4K1 ALA 75 H 0.03 0.25 0.16 -0.55 8.40 8.29 3kz4K1 ALA 75 HA 0.04 0.05 0.38 -0.75 4.34 4.05 3kz4K1 ALA 75 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 3kz4K1 ASN 76 H 0.04 0.09 -0.23 -0.55 8.53 7.89 3kz4K1 ASN 76 HA 0.03 0.05 0.31 -0.75 4.76 4.39 3kz4K1 ASN 76 HB2 0.03 0.01 0.08 -0.04 2.88 2.95 3kz4K1 ASN 76 HB3 0.05 -0.02 -0.01 -0.04 2.79 2.77 3kz4K1 ASN 76 HD21 0.04 0.04 -0.05 -0.04 7.03 7.01 3kz4K1 ASN 76 HD22 0.05 -0.03 -0.10 -0.04 7.74 7.62 3kz4K1 TYR 77 H 0.16 0.65 -0.34 -0.55 8.29 8.21 3kz4K1 TYR 77 HA -0.00 0.04 0.40 -0.75 4.56 4.24 3kz4K1 TYR 77 HB2 -0.01 -0.13 0.13 -0.04 3.06 3.01 3kz4K1 TYR 77 HB3 -0.00 0.03 0.02 -0.04 2.98 2.98 3kz4K1 TYR 77 HD2 -0.00 -0.02 -0.08 -0.04 7.15 7.00 3kz4K1 TYR 77 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.72 3kz4K1 VAL 78 H 0.08 0.28 -0.09 -0.55 8.24 7.96 3kz4K1 VAL 78 HA -0.11 0.09 0.35 -0.75 4.13 3.70 3kz4K1 VAL 78 HB 0.00 -0.02 0.24 -0.04 2.12 2.30 3kz4K1 VAL 78 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 3kz4K1 VAL 78 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.86 3kz4K1 GLU 79 H -0.01 0.30 0.02 -0.55 8.60 8.36 3kz4K1 GLU 79 HA -0.02 -0.01 0.36 -0.75 4.29 3.86 3kz4K1 GLU 79 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 3kz4K1 GLU 79 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 3kz4K1 GLU 79 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 3kz4K1 GLU 79 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 3kz4K1 THR 80 H -0.05 0.39 -0.38 -0.55 8.28 7.69 3kz4K1 THR 80 HA -0.02 0.02 0.46 -0.75 4.39 4.10 3kz4K1 THR 80 HB -0.02 -0.04 0.15 -0.04 4.32 4.36 3kz4K1 THR 80 HG23 0.00 0.00 0.06 -0.04 1.22 1.24 3kz4K1 ALA 81 H -0.12 0.86 -0.25 -0.55 8.40 8.35 3kz4K1 ALA 81 HA -0.12 0.13 0.87 -0.75 4.34 4.47 3kz4K1 ALA 81 HB3 -0.30 0.02 0.12 -0.04 1.41 1.21 3kz4K1 ARG 82 H -0.08 0.44 0.10 -0.55 8.46 8.36 3kz4K1 ARG 82 HA -0.05 0.04 0.41 -0.75 4.34 3.98 3kz4K1 ARG 82 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.91 3kz4K1 ARG 82 HB3 -0.01 0.01 -0.00 -0.04 1.80 1.76 3kz4K1 ARG 82 HG2 -0.03 0.03 0.07 -0.04 1.67 1.70 3kz4K1 ARG 82 HG3 -0.06 0.02 0.02 -0.04 1.67 1.61 3kz4K1 ARG 82 HD2 -0.02 -0.09 -0.02 -0.04 3.22 3.05 3kz4K1 ARG 82 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 3kz4K1 ASN 83 H -0.01 0.45 -0.32 -0.55 8.53 8.10 3kz4K1 ASN 83 HA 0.05 0.02 0.38 -0.75 4.76 4.45 3kz4K1 ASN 83 HB2 0.02 0.03 0.09 -0.04 2.88 2.98 3kz4K1 ASN 83 HB3 0.02 0.07 -0.04 -0.04 2.79 2.81 3kz4K1 ASN 83 HD21 0.02 -0.01 0.00 -0.04 7.03 7.01 3kz4K1 ASN 83 HD22 0.02 -0.02 0.01 -0.04 7.74 7.72 3kz4K1 THR 84 H 0.02 0.53 -0.44 -0.55 8.28 7.84 3kz4K1 THR 84 HA 0.18 0.11 0.69 -0.75 4.39 4.63 3kz4K1 THR 84 HB 0.02 0.13 0.12 -0.04 4.32 4.54 3kz4K1 THR 84 HG23 0.02 -0.02 0.02 -0.04 1.22 1.19 3kz4K1 ILE 85 H 0.00 0.36 -0.06 -0.55 8.25 8.01 3kz4K1 ILE 85 HA -0.04 0.12 0.62 -0.75 4.18 4.12 3kz4K1 ILE 85 HB -0.02 0.07 0.18 -0.04 1.89 2.08 3kz4K1 ILE 85 HG12 -0.20 0.01 -0.03 -0.04 1.49 1.23 3kz4K1 ILE 85 HG13 -0.12 0.19 -0.08 -0.04 1.21 1.16 3kz4K1 ILE 85 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.83 3kz4K1 ILE 85 HD13 -0.17 -0.01 -0.06 -0.04 0.88 0.60 3kz4K1 ASP 86 H 0.08 0.67 0.04 -0.55 8.40 8.64 3kz4K1 ASP 86 HA 0.10 -0.03 0.36 -0.75 4.63 4.31 3kz4K1 ASP 86 HB2 0.10 0.12 0.07 -0.04 2.71 2.96 3kz4K1 ASP 86 HB3 0.11 -0.02 0.12 -0.04 2.70 2.86 3kz4K1 TYR 87 H 0.32 0.18 -1.05 -0.55 8.29 7.20 3kz4K1 TYR 87 HA 0.13 0.13 0.68 -0.75 4.56 4.74 3kz4K1 TYR 87 HB2 0.14 0.05 -0.00 -0.04 3.06 3.21 3kz4K1 TYR 87 HB3 0.06 0.11 -0.00 -0.04 2.98 3.10 3kz4K1 TYR 87 HD2 -0.27 0.01 -0.02 -0.04 7.15 6.82 3kz4K1 TYR 87 HE2 -0.27 0.09 0.04 -0.04 6.85 6.67 3kz4K1 PHE 88 H 0.49 0.36 0.04 -0.55 8.34 8.67 3kz4K1 PHE 88 HA -0.06 0.07 0.55 -0.75 4.62 4.43 3kz4K1 PHE 88 HB2 0.01 0.11 0.28 -0.04 3.15 3.51 3kz4K1 PHE 88 HB3 0.02 -0.01 0.08 -0.04 3.06 3.10 3kz4K1 PHE 88 HD2 -0.04 0.02 0.09 -0.04 7.28 7.31 3kz4K1 PHE 88 HE2 -0.40 -0.00 -0.00 -0.04 7.38 6.93 3kz4K1 PHE 88 HZ -0.16 -0.03 0.01 -0.04 7.32 7.10 3kz4K1 VAL 89 H 0.16 0.52 -0.00 -0.55 8.24 8.37 3kz4K1 VAL 89 HA 0.05 0.07 0.37 -0.75 4.13 3.86 3kz4K1 VAL 89 HB 0.07 -0.10 0.12 -0.04 2.12 2.17 3kz4K1 VAL 89 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 3kz4K1 VAL 89 HG23 0.07 0.11 -0.09 -0.04 0.95 1.00 3kz4K1 ASP 90 H 0.08 0.28 -0.16 -0.55 8.40 8.05 3kz4K1 ASP 90 HA 0.05 -0.03 0.20 -0.75 4.63 4.10 3kz4K1 ASP 90 HB2 0.12 0.02 0.13 -0.04 2.71 2.93 3kz4K1 ASP 90 HB3 0.16 0.12 -0.01 -0.04 2.70 2.93 3kz4K1 PHE 91 H -0.05 0.01 -1.79 -0.55 8.34 5.96 3kz4K1 PHE 91 HA -1.25 0.06 0.58 -0.75 4.62 3.26 3kz4K1 PHE 91 HB2 -0.84 0.25 0.11 -0.04 3.15 2.63 3kz4K1 PHE 91 HB3 -0.49 0.10 0.27 -0.04 3.06 2.90 3kz4K1 PHE 91 HD2 -1.71 0.01 -0.05 -0.04 7.28 5.49 3kz4K1 PHE 91 HE2 -0.94 -0.01 -0.15 -0.04 7.38 6.24 3kz4K1 PHE 91 HZ -0.84 -0.00 -0.16 -0.04 7.32 6.28 3kz4K1 VAL 92 H -0.11 0.72 0.24 -0.55 8.24 8.54 3kz4K1 VAL 92 HA -0.56 -0.04 0.32 -0.75 4.13 3.10 3kz4K1 VAL 92 HB -0.09 0.01 0.11 -0.04 2.12 2.11 3kz4K1 VAL 92 HG13 -0.11 -0.03 -0.06 -0.04 0.97 0.73 3kz4K1 VAL 92 HG23 0.04 0.22 0.13 -0.04 0.95 1.29 3kz4K1 ASP 93 H -0.15 0.50 -0.41 -0.55 8.40 7.79 3kz4K1 ASP 93 HA -0.08 -0.02 0.34 -0.75 4.63 4.11 3kz4K1 ASP 93 HB2 -0.03 0.03 -0.08 -0.04 2.71 2.59 3kz4K1 ASP 93 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.66 3kz4K1 ASN 94 H -0.19 0.35 -0.18 -0.55 8.53 7.97 3kz4K1 ASN 94 HA -0.08 -0.04 0.28 -0.75 4.76 4.16 3kz4K1 ASN 94 HB2 -0.21 0.25 0.16 -0.04 2.88 3.04 3kz4K1 ASN 94 HB3 0.12 -0.08 -0.01 -0.04 2.79 2.77 3kz4K1 ASN 94 HD21 0.10 -0.02 -0.01 -0.04 7.03 7.05 3kz4K1 ASN 94 HD22 0.08 -0.02 -0.00 -0.04 7.74 7.76 3kz4K1 VAL 95 H -0.45 0.37 -0.92 -0.55 8.24 6.69 3kz4K1 VAL 95 HA -0.32 0.04 0.64 -0.75 4.13 3.75 3kz4K1 VAL 95 HB -0.43 0.09 0.12 -0.04 2.12 1.85 3kz4K1 VAL 95 HG13 -0.25 -0.04 -0.14 -0.04 0.97 0.49 3kz4K1 VAL 95 HG23 -1.47 0.06 -0.32 -0.04 0.95 -0.81 3kz4K1 CYS 96 H -0.20 0.86 0.22 -0.55 8.50 8.83 3kz4K1 CYS 96 HA -0.08 -0.03 0.38 -0.75 4.58 4.10 3kz4K1 CYS 96 HB2 -0.08 0.07 0.22 -0.04 2.97 3.15 3kz4K1 CYS 96 HB3 -0.04 -0.03 -0.05 -0.04 2.97 2.82 3kz4K1 MET 97 H -0.08 0.54 -0.01 -0.55 8.47 8.38 3kz4K1 MET 97 HA -0.00 0.02 0.26 -0.75 4.52 4.04 3kz4K1 MET 97 HB2 -0.11 0.03 -0.05 -0.04 2.15 1.97 3kz4K1 MET 97 HB3 -0.08 0.00 -0.03 -0.04 2.03 1.89 3kz4K1 MET 97 HG2 -0.01 -0.10 0.04 -0.04 2.63 2.52 3kz4K1 MET 97 HG3 -0.06 0.57 -0.01 -0.04 2.56 3.02 3kz4K1 MET 97 HE3 -0.02 -0.02 -0.21 -0.04 2.10 1.80 3kz4K1 ASP 98 H -0.08 0.26 -0.59 -0.55 8.40 7.45 3kz4K1 ASP 98 HA -0.03 0.04 0.36 -0.75 4.63 4.26 3kz4K1 ASP 98 HB2 -0.04 0.21 0.21 -0.04 2.71 3.05 3kz4K1 ASP 98 HB3 -0.05 0.07 0.18 -0.04 2.70 2.86 3kz4K1 GLU 99 H -0.03 0.58 -0.03 -0.55 8.60 8.58 3kz4K1 GLU 99 HA 0.02 0.00 0.84 -0.75 4.29 4.40 3kz4K1 GLU 99 HB2 -0.02 -0.19 0.17 -0.04 2.09 2.01 3kz4K1 GLU 99 HB3 -0.02 0.15 0.14 -0.04 1.99 2.22 3kz4K1 GLU 99 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 3kz4K1 GLU 99 HG3 0.03 0.14 0.20 -0.04 2.34 2.67 3kz4K1 MET 100 H 0.02 0.42 -0.48 -0.55 8.47 7.88 3kz4K1 MET 100 HA 0.09 0.13 0.76 -0.75 4.52 4.74 3kz4K1 MET 100 HB2 0.04 0.08 0.01 -0.04 2.15 2.24 3kz4K1 MET 100 HB3 0.07 -0.06 0.17 -0.04 2.03 2.17 3kz4K1 MET 100 HG2 0.07 -0.01 -0.01 -0.04 2.63 2.64 3kz4K1 MET 100 HG3 0.02 0.10 -0.21 -0.04 2.56 2.43 3kz4K1 MET 100 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.07 3kz4K1 VAL 101 H 0.06 -0.10 -0.42 -0.55 8.24 7.22 3kz4K1 VAL 101 HA 0.12 0.15 0.76 -0.75 4.13 4.41 3kz4K1 VAL 101 HB 0.07 -0.04 -0.01 -0.04 2.12 2.10 3kz4K1 VAL 101 HG13 0.06 0.04 -0.24 -0.04 0.97 0.79 3kz4K1 VAL 101 HG23 0.03 0.02 -0.03 -0.04 0.95 0.94 3kz4K1 ARG 102 H 0.05 0.00 0.06 -0.55 8.46 8.02 3kz4K1 ARG 102 HA 0.04 0.05 0.56 -0.75 4.34 4.22 3kz4K1 ARG 102 HB2 0.03 -0.05 0.13 -0.04 1.90 1.97 3kz4K1 ARG 102 HB3 0.02 0.04 0.03 -0.04 1.80 1.85 3kz4K1 ARG 102 HG2 0.03 0.03 0.03 -0.04 1.67 1.72 3kz4K1 ARG 102 HG3 0.03 0.21 0.20 -0.04 1.67 2.06 3kz4K1 ARG 102 HD2 0.02 -0.16 -0.12 -0.04 3.22 2.91 3kz4K1 ARG 102 HD3 0.02 0.04 -0.03 -0.04 3.22 3.20 3kz4K1 GLU 103 H 0.01 0.16 0.26 -0.55 8.60 8.49 3kz4K1 GLU 103 HA -0.03 0.26 0.77 -0.75 4.29 4.53 3kz4K1 GLU 103 HB2 -0.16 -0.10 0.00 -0.04 2.09 1.79 3kz4K1 GLU 103 HB3 -0.16 0.08 -0.03 -0.04 1.99 1.84 3kz4K1 GLU 103 HG2 0.03 0.19 0.13 -0.04 2.34 2.65 3kz4K1 GLU 103 HG3 -0.02 -0.08 0.10 -0.04 2.34 2.30 3kz4K1 SER 104 H -0.07 0.32 0.16 -0.55 8.46 8.32 3kz4K1 SER 104 HA -0.03 0.08 0.64 -0.75 4.49 4.43 3kz4K1 SER 104 HB2 -0.01 0.14 -0.31 -0.04 3.95 3.73 3kz4K1 SER 104 HB3 -0.01 0.15 -0.26 -0.04 3.93 3.76 3kz4K1 GLN 105 H -0.03 0.13 0.06 -0.55 8.47 8.09 3kz4K1 GLN 105 HA -0.05 0.14 0.57 -0.75 4.36 4.28 3kz4K1 GLN 105 HB2 -0.02 -0.05 0.16 -0.04 2.15 2.20 3kz4K1 GLN 105 HB3 -0.02 0.04 -0.01 -0.04 2.02 1.99 3kz4K1 GLN 105 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.25 3kz4K1 GLN 105 HG3 -0.02 0.03 0.01 -0.04 2.39 2.37 3kz4K1 GLN 105 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.86 3kz4K1 GLN 105 HE22 -0.05 0.09 -0.19 -0.04 7.69 7.50 3kz4K1 ARG 106 H -0.02 0.00 0.03 -0.55 8.46 7.92 3kz4K1 ARG 106 HA -0.02 0.08 0.39 -0.75 4.34 4.04 3kz4K1 ARG 106 HB2 -0.01 0.07 0.04 -0.04 1.90 1.96 3kz4K1 ARG 106 HB3 -0.01 0.03 0.12 -0.04 1.80 1.90 3kz4K1 ARG 106 HG2 -0.01 -0.32 0.04 -0.04 1.67 1.34 3kz4K1 ARG 106 HG3 -0.00 0.10 0.04 -0.04 1.67 1.76 3kz4K1 ARG 106 HD2 -0.01 0.07 0.06 -0.04 3.22 3.30 3kz4K1 ARG 106 HD3 -0.01 0.00 0.14 -0.04 3.22 3.30 3kz4K1 ASN 107 H -0.01 0.14 -0.13 -0.55 8.53 7.99 3kz4K1 ASN 107 HA -0.00 0.17 0.77 -0.75 4.76 4.94 3kz4K1 ASN 107 HB2 0.01 -0.00 0.12 -0.04 2.88 2.96 3kz4K1 ASN 107 HB3 0.02 0.01 0.19 -0.04 2.79 2.97 3kz4K1 ASN 107 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 3kz4K1 ASN 107 HD22 0.02 -0.05 0.06 -0.04 7.74 7.73 3kz4K1 GLY 108 H -0.02 0.43 -0.49 -0.55 8.43 7.80 3kz4K1 GLY 108 HA2 -0.02 -0.06 0.29 -0.51 4.01 3.71 3kz4K1 GLY 108 HA3 -0.04 0.16 0.33 -0.51 4.01 3.96 3kz4K1 ILE 109 H 0.01 -0.12 -0.63 -0.55 8.25 6.96 3kz4K1 ILE 109 HA 0.08 0.13 0.47 -0.75 4.18 4.10 3kz4K1 ILE 109 HB 0.00 -0.04 0.02 -0.04 1.89 1.84 3kz4K1 ILE 109 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.36 3kz4K1 ILE 109 HG13 0.12 0.03 -0.34 -0.04 1.21 0.98 3kz4K1 ILE 109 HG23 0.01 -0.06 0.04 -0.04 0.93 0.88 3kz4K1 ILE 109 HD13 0.16 0.01 -0.09 -0.04 0.88 0.92 3kz4K1 ALA 110 H 0.07 -0.08 -0.02 -0.55 8.40 7.82 3kz4K1 ALA 110 HA 0.16 -0.01 0.32 -0.75 4.34 4.05 3kz4K1 ALA 110 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 3kz4K1 PRO 111 HA 0.03 0.10 0.39 -0.51 4.44 4.44 3kz4K1 PRO 111 HB2 0.00 0.03 -0.06 -0.04 2.28 2.21 3kz4K1 PRO 111 HB3 -0.01 -0.13 0.07 -0.04 2.02 1.90 3kz4K1 PRO 111 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 3kz4K1 PRO 111 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 3kz4K1 PRO 111 HD2 0.05 0.09 0.14 -0.04 3.68 3.92 3kz4K1 PRO 111 HD3 0.10 0.09 0.19 -0.04 3.65 3.99 3kz4K1 GLN 112 H 0.01 -0.13 0.18 -0.55 8.47 7.98 3kz4K1 GLN 112 HA 0.01 0.14 0.55 -0.75 4.36 4.31 3kz4K1 GLN 112 HB2 0.02 -0.08 0.05 -0.04 2.15 2.10 3kz4K1 GLN 112 HB3 0.01 -0.04 -0.04 -0.04 2.02 1.91 3kz4K1 GLN 112 HG2 0.03 0.27 -0.73 -0.04 2.40 1.93 3kz4K1 GLN 112 HG3 0.02 0.06 -0.32 -0.04 2.39 2.12 3kz4K1 GLN 112 HE21 0.01 -0.24 -0.13 -0.04 6.97 6.57 3kz4K1 GLN 112 HE22 0.02 0.42 -0.14 -0.04 7.69 7.94 3kz4K1 SER 113 H 0.00 0.06 0.24 -0.55 8.46 8.21 3kz4K1 SER 113 HA 0.01 0.22 0.51 -0.75 4.49 4.47 3kz4K1 SER 113 HB2 0.01 0.08 0.16 -0.04 3.95 4.16 3kz4K1 SER 113 HB3 0.00 0.21 0.10 -0.04 3.93 4.19 3kz4K1 ASP 114 H 0.01 0.27 0.23 -0.55 8.40 8.37 3kz4K1 ASP 114 HA -0.02 0.09 0.41 -0.75 4.63 4.36 3kz4K1 ASP 114 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 3kz4K1 ASP 114 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 3kz4K1 SER 115 H 0.02 -0.11 -0.52 -0.55 8.46 7.29 3kz4K1 SER 115 HA 0.12 0.18 0.66 -0.75 4.49 4.69 3kz4K1 SER 115 HB2 0.01 -0.11 0.11 -0.04 3.95 3.92 3kz4K1 SER 115 HB3 0.10 0.04 -0.02 -0.04 3.93 4.00 3kz4K1 LEU 116 H -0.01 0.01 0.01 -0.55 8.37 7.83 3kz4K1 LEU 116 HA -0.02 0.15 0.59 -0.75 4.35 4.32 3kz4K1 LEU 116 HB2 -0.04 0.05 0.12 -0.04 1.64 1.73 3kz4K1 LEU 116 HB3 -0.02 -0.10 0.19 -0.04 1.64 1.66 3kz4K1 LEU 116 HG -0.05 0.00 -0.14 -0.04 1.64 1.42 3kz4K1 LEU 116 HD13 -0.07 0.02 0.06 -0.04 0.93 0.89 3kz4K1 LEU 116 HD23 -0.05 -0.00 0.05 -0.04 0.89 0.85 3kz4K1 ARG 117 H -0.03 0.71 0.02 -0.55 8.46 8.61 3kz4K1 ARG 117 HA -0.04 0.01 0.30 -0.75 4.34 3.86 3kz4K1 ARG 117 HB2 -0.02 0.05 -0.08 -0.04 1.90 1.81 3kz4K1 ARG 117 HB3 -0.04 0.04 -0.06 -0.04 1.80 1.70 3kz4K1 ARG 117 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 3kz4K1 ARG 117 HG3 -0.03 -0.01 -0.05 -0.04 1.67 1.54 3kz4K1 ARG 117 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3kz4K1 ARG 117 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.06 3kz4K1 LYS 118 H -0.10 0.13 -0.98 -0.55 8.42 6.92 3kz4K1 LYS 118 HA -0.16 0.07 0.53 -0.75 4.32 4.01 3kz4K1 LYS 118 HB2 -0.20 0.06 0.01 -0.04 1.87 1.69 3kz4K1 LYS 118 HB3 -0.31 0.15 -0.01 -0.04 1.79 1.58 3kz4K1 LYS 118 HG2 -0.25 -0.01 0.03 -0.04 1.46 1.18 3kz4K1 LYS 118 HG3 -0.15 -0.07 0.07 -0.04 1.46 1.27 3kz4K1 LYS 118 HD2 -0.26 -0.01 0.07 -0.04 1.69 1.45 3kz4K1 LYS 118 HD3 -0.69 0.09 0.07 -0.04 1.68 1.11 3kz4K1 LYS 118 HE2 -0.09 -0.01 0.05 -0.04 2.99 2.90 3kz4K1 LYS 118 HE3 -0.09 -0.06 0.05 -0.04 2.99 2.85 3kz4K1 LEU 119 H -0.15 0.49 -0.05 -0.55 8.37 8.10 3kz4K1 LEU 119 HA -0.74 0.11 0.53 -0.75 4.35 3.50 3kz4K1 LEU 119 HB2 -0.11 0.03 0.17 -0.04 1.64 1.69 3kz4K1 LEU 119 HB3 -0.12 -0.09 0.02 -0.04 1.64 1.41 3kz4K1 LEU 119 HG 0.01 0.26 0.29 -0.04 1.64 2.15 3kz4K1 LEU 119 HD13 -0.02 -0.06 -0.09 -0.04 0.93 0.73 3kz4K1 LEU 119 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.85 3kz4K1 SER 120 H -0.12 0.36 -0.05 -0.55 8.46 8.10 3kz4K1 SER 120 HA -0.05 0.02 0.39 -0.75 4.49 4.10 3kz4K1 SER 120 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 3kz4K1 SER 120 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.93 3kz4K1 GLY 121 H -0.21 0.07 -1.13 -0.55 8.43 6.62 3kz4K1 GLY 121 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 3kz4K1 GLY 121 HA3 -0.05 0.11 0.20 -0.51 4.01 3.77 3kz4K1 LEU 122 H 0.07 0.08 0.18 -0.55 8.37 8.16 3kz4K1 LEU 122 HA 0.08 0.18 0.55 -0.75 4.35 4.41 3kz4K1 LEU 122 HB2 0.05 0.03 0.16 -0.04 1.64 1.83 3kz4K1 LEU 122 HB3 0.06 -0.03 0.14 -0.04 1.64 1.77 3kz4K1 LEU 122 HG 0.05 -0.00 -0.14 -0.04 1.64 1.50 3kz4K1 LEU 122 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 3kz4K1 LEU 122 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 3kz4K1 LYS 123 H 0.16 0.09 0.01 -0.55 8.42 8.12 3kz4K1 LYS 123 HA 0.05 0.05 0.31 -0.75 4.32 3.97 3kz4K1 LYS 123 HB2 -0.06 0.12 0.11 -0.04 1.87 1.99 3kz4K1 LYS 123 HB3 0.03 -0.03 0.12 -0.04 1.79 1.87 3kz4K1 LYS 123 HG2 0.19 -0.16 0.08 -0.04 1.46 1.52 3kz4K1 LYS 123 HG3 0.40 0.11 -0.09 -0.04 1.46 1.84 3kz4K1 LYS 123 HD2 0.06 -0.05 0.04 -0.04 1.69 1.70 3kz4K1 LYS 123 HD3 0.15 -0.00 0.02 -0.04 1.68 1.80 3kz4K1 LYS 123 HE2 -0.03 0.08 -0.02 -0.04 2.99 2.98 3kz4K1 LYS 123 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 3kz4K1 PHE 124 H 0.40 0.14 -0.96 -0.55 8.34 7.37 3kz4K1 PHE 124 HA 0.00 0.23 0.81 -0.75 4.62 4.91 3kz4K1 PHE 124 HB2 0.02 0.27 0.00 -0.04 3.15 3.40 3kz4K1 PHE 124 HB3 0.01 -0.10 -0.07 -0.04 3.06 2.86 3kz4K1 PHE 124 HD2 0.02 -0.16 -0.20 -0.04 7.28 6.89 3kz4K1 PHE 124 HE2 0.10 -0.07 -0.09 -0.04 7.38 7.28 3kz4K1 PHE 124 HZ 0.10 -0.03 -0.07 -0.04 7.32 7.28 3kz4K1 LYS 125 H 0.17 0.34 0.08 -0.55 8.42 8.44 3kz4K1 LYS 125 HA 0.09 -0.06 0.35 -0.75 4.32 3.95 3kz4K1 LYS 125 HB2 0.08 0.20 0.25 -0.04 1.87 2.36 3kz4K1 LYS 125 HB3 0.06 -0.01 -0.01 -0.04 1.79 1.79 3kz4K1 LYS 125 HG2 0.06 -0.02 0.04 -0.04 1.46 1.49 3kz4K1 LYS 125 HG3 0.06 -0.10 0.12 -0.04 1.46 1.50 3kz4K1 LYS 125 HD2 0.06 0.10 0.09 -0.04 1.69 1.90 3kz4K1 LYS 125 HD3 0.06 0.02 0.07 -0.04 1.68 1.78 3kz4K1 LYS 125 HE2 0.06 -0.02 0.03 -0.04 2.99 3.01 3kz4K1 LYS 125 HE3 0.05 -0.11 0.03 -0.04 2.99 2.93 3kz4K1 ARG 126 H 0.04 0.11 -0.84 -0.55 8.46 7.23 3kz4K1 ARG 126 HA 0.03 -0.03 0.24 -0.75 4.34 3.82 3kz4K1 ARG 126 HB2 -0.02 0.13 0.02 -0.04 1.90 1.98 3kz4K1 ARG 126 HB3 -0.01 -0.03 0.18 -0.04 1.80 1.90 3kz4K1 ARG 126 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.57 3kz4K1 ARG 126 HG3 0.01 -0.02 -0.07 -0.04 1.67 1.55 3kz4K1 ARG 126 HD2 -0.04 0.11 0.02 -0.04 3.22 3.28 3kz4K1 ARG 126 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.16 3kz4K1 ILE 127 H 0.06 0.41 -0.53 -0.55 8.25 7.64 3kz4K1 ILE 127 HA 0.00 0.25 1.09 -0.75 4.18 4.77 3kz4K1 ILE 127 HB 0.06 -0.09 -0.07 -0.04 1.89 1.75 3kz4K1 ILE 127 HG12 -0.03 0.06 -0.29 -0.04 1.49 1.19 3kz4K1 ILE 127 HG13 0.02 0.20 -0.42 -0.04 1.21 0.96 3kz4K1 ILE 127 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.67 3kz4K1 ILE 127 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.73 3kz4K1 ASN 128 H 0.08 0.11 0.12 -0.55 8.53 8.30 3kz4K1 ASN 128 HA 0.16 -0.04 0.34 -0.75 4.76 4.47 3kz4K1 ASN 128 HB2 0.09 0.10 0.13 -0.04 2.88 3.16 3kz4K1 ASN 128 HB3 0.11 -0.01 -0.10 -0.04 2.79 2.75 3kz4K1 ASN 128 HD21 0.07 -0.07 -0.02 -0.04 7.03 6.97 3kz4K1 ASN 128 HD22 0.08 0.05 -0.02 -0.04 7.74 7.80 3kz4K1 PHE 129 H 0.28 0.13 0.14 -0.55 8.34 8.35 3kz4K1 PHE 129 HA 0.06 -0.04 0.33 -0.75 4.62 4.21 3kz4K1 PHE 129 HB2 0.03 0.03 0.27 -0.04 3.15 3.44 3kz4K1 PHE 129 HB3 0.03 0.28 -0.44 -0.04 3.06 2.88 3kz4K1 PHE 129 HD2 -0.00 -0.04 -0.11 -0.04 7.28 7.09 3kz4K1 PHE 129 HE2 -0.02 -0.02 -0.18 -0.04 7.38 7.12 3kz4K1 PHE 129 HZ -0.01 0.02 -0.07 -0.04 7.32 7.22 3kz4K1 ASP 130 H -0.48 0.16 0.09 -0.55 8.40 7.63 3kz4K1 ASP 130 HA -0.31 0.00 0.34 -0.75 4.63 3.91 3kz4K1 ASP 130 HB2 -1.70 0.06 0.02 -0.04 2.71 1.05 3kz4K1 ASP 130 HB3 -0.77 0.07 0.10 -0.04 2.70 2.05 3kz4K1 ASN 131 H -0.03 0.14 -0.12 -0.55 8.53 7.98 3kz4K1 ASN 131 HA 0.22 0.18 0.79 -0.75 4.76 5.19 3kz4K1 ASN 131 HB2 -0.03 0.03 0.09 -0.04 2.88 2.93 3kz4K1 ASN 131 HB3 -0.17 -0.05 0.04 -0.04 2.79 2.57 3kz4K1 ASN 131 HD21 0.09 0.01 -0.04 -0.04 7.03 7.04 3kz4K1 ASN 131 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 3kz4K1 SER 132 H 0.07 0.34 -0.24 -0.55 8.46 8.09 3kz4K1 SER 132 HA -0.03 0.24 0.77 -0.75 4.49 4.71 3kz4K1 SER 132 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 3kz4K1 SER 132 HB3 -0.03 0.01 -0.04 -0.04 3.93 3.83 3kz4K1 SER 133 H 0.10 0.12 -0.10 -0.55 8.46 8.03 3kz4K1 SER 133 HA 0.07 0.12 0.48 -0.75 4.49 4.41 3kz4K1 SER 133 HB2 0.31 0.10 0.14 -0.04 3.95 4.47 3kz4K1 SER 133 HB3 0.09 -0.09 0.20 -0.04 3.93 4.09 3kz4K1 GLU 134 H 0.03 0.30 0.29 -0.55 8.60 8.67 3kz4K1 GLU 134 HA -0.07 0.10 0.32 -0.75 4.29 3.89 3kz4K1 GLU 134 HB2 0.03 0.04 0.18 -0.04 2.09 2.30 3kz4K1 GLU 134 HB3 0.18 -0.05 0.04 -0.04 1.99 2.12 3kz4K1 GLU 134 HG2 -0.22 0.04 -0.04 -0.04 2.34 2.08 3kz4K1 GLU 134 HG3 -0.10 0.05 0.07 -0.04 2.34 2.32 3kz4K1 TYR 135 H 0.31 0.02 -0.39 -0.55 8.29 7.67 3kz4K1 TYR 135 HA -0.03 0.14 0.55 -0.75 4.56 4.46 3kz4K1 TYR 135 HB2 0.05 -0.01 0.09 -0.04 3.06 3.14 3kz4K1 TYR 135 HB3 0.12 0.03 -0.04 -0.04 2.98 3.05 3kz4K1 TYR 135 HD2 0.15 -0.04 -0.07 -0.04 7.15 7.15 3kz4K1 TYR 135 HE2 0.20 -0.00 -0.04 -0.04 6.85 6.96 3kz4K1 ILE 136 H -0.04 0.43 0.13 -0.55 8.25 8.23 3kz4K1 ILE 136 HA 0.04 0.07 0.55 -0.75 4.18 4.09 3kz4K1 ILE 136 HB -0.62 0.03 0.12 -0.04 1.89 1.37 3kz4K1 ILE 136 HG12 -0.63 0.02 0.00 -0.04 1.49 0.85 3kz4K1 ILE 136 HG13 -0.22 0.04 -0.26 -0.04 1.21 0.72 3kz4K1 ILE 136 HG23 -0.69 0.09 0.01 -0.04 0.93 0.30 3kz4K1 ILE 136 HD13 -0.08 -0.02 0.07 -0.04 0.88 0.81 3kz4K1 GLU 137 H -0.11 0.29 -0.41 -0.55 8.60 7.81 3kz4K1 GLU 137 HA -0.07 0.04 0.24 -0.75 4.29 3.75 3kz4K1 GLU 137 HB2 -0.08 -0.03 -0.23 -0.04 2.09 1.71 3kz4K1 GLU 137 HB3 -0.12 0.22 -0.11 -0.04 1.99 1.94 3kz4K1 GLU 137 HG2 -0.09 0.01 -0.17 -0.04 2.34 2.05 3kz4K1 GLU 137 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.21 3kz4K1 ASN 138 H -0.13 0.22 -0.68 -0.55 8.53 7.40 3kz4K1 ASN 138 HA -0.13 0.07 0.55 -0.75 4.76 4.49 3kz4K1 ASN 138 HB2 -0.42 0.08 0.12 -0.04 2.88 2.62 3kz4K1 ASN 138 HB3 -0.30 -0.08 -0.00 -0.04 2.79 2.37 3kz4K1 ASN 138 HD21 -0.52 0.04 0.07 -0.04 7.03 6.59 3kz4K1 ASN 138 HD22 -0.66 0.13 0.08 -0.04 7.74 7.25 3kz4K1 TRP 139 H 0.17 0.32 -0.01 -0.55 7.97 7.90 3kz4K1 TRP 139 HA 0.02 0.04 0.45 -0.75 4.62 4.37 3kz4K1 TRP 139 HB2 0.04 0.01 0.13 -0.04 3.23 3.37 3kz4K1 TRP 139 HB3 -0.03 -0.02 0.26 -0.04 3.23 3.39 3kz4K1 TRP 139 HD1 -0.01 -0.01 -0.36 -0.04 7.22 6.79 3kz4K1 TRP 139 HE1 0.02 -0.00 -0.06 -0.04 10.20 10.11 3kz4K1 TRP 139 HE3 0.09 0.01 -0.03 -0.04 7.59 7.61 3kz4K1 TRP 139 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.39 3kz4K1 TRP 139 HZ3 0.07 0.04 -0.05 -0.04 7.13 7.15 3kz4K1 TRP 139 HH2 0.04 0.08 -0.09 -0.04 7.19 7.18 3kz4K1 ASN 140 H 0.26 0.49 -0.05 -0.55 8.53 8.68 3kz4K1 ASN 140 HA 0.26 0.01 0.36 -0.75 4.76 4.63 3kz4K1 ASN 140 HB2 0.07 0.14 0.08 -0.04 2.88 3.13 3kz4K1 ASN 140 HB3 0.06 0.02 -0.06 -0.04 2.79 2.77 3kz4K1 ASN 140 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.96 3kz4K1 ASN 140 HD22 0.03 0.06 -0.08 -0.04 7.74 7.71 3kz4K1 LEU 141 H -0.01 0.38 -0.13 -0.55 8.37 8.06 3kz4K1 LEU 141 HA -0.03 -0.00 0.23 -0.75 4.35 3.79 3kz4K1 LEU 141 HB2 -0.07 0.10 -0.02 -0.04 1.64 1.61 3kz4K1 LEU 141 HB3 -0.05 -0.05 -0.07 -0.04 1.64 1.43 3kz4K1 LEU 141 HG -0.04 0.28 0.13 -0.04 1.64 1.97 3kz4K1 LEU 141 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3kz4K1 LEU 141 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.76 3kz4K1 GLN 142 H -0.15 0.43 -0.81 -0.55 8.47 7.39 3kz4K1 GLN 142 HA -0.12 -0.02 0.70 -0.75 4.36 4.17 3kz4K1 GLN 142 HB2 -0.16 0.07 0.16 -0.04 2.15 2.17 3kz4K1 GLN 142 HB3 -0.43 0.22 0.21 -0.04 2.02 1.98 3kz4K1 GLN 142 HG2 -0.15 -0.07 0.15 -0.04 2.40 2.29 3kz4K1 GLN 142 HG3 -0.17 -0.03 0.07 -0.04 2.39 2.23 3kz4K1 GLN 142 HE21 -0.26 -0.03 -0.02 -0.04 6.97 6.61 3kz4K1 GLN 142 HE22 -0.18 -0.03 0.02 -0.04 7.69 7.46 3kz4K1 ASN 143 H -0.21 0.64 0.18 -0.55 8.53 8.61 3kz4K1 ASN 143 HA -0.15 0.03 0.48 -0.75 4.76 4.36 3kz4K1 ASN 143 HB2 -0.05 0.08 0.22 -0.04 2.88 3.09 3kz4K1 ASN 143 HB3 0.02 -0.04 0.01 -0.04 2.79 2.75 3kz4K1 ASN 143 HD21 0.06 -0.04 0.05 -0.04 7.03 7.05 3kz4K1 ASN 143 HD22 -0.01 0.03 0.15 -0.04 7.74 7.88 3kz4K1 ARG 144 H -0.06 0.16 -0.64 -0.55 8.46 7.36 3kz4K1 ARG 144 HA -0.02 0.14 0.78 -0.75 4.34 4.49 3kz4K1 ARG 144 HB2 -0.02 0.02 -0.10 -0.04 1.90 1.75 3kz4K1 ARG 144 HB3 -0.02 0.01 -0.08 -0.04 1.80 1.68 3kz4K1 ARG 144 HG2 0.00 0.00 -0.04 -0.04 1.67 1.59 3kz4K1 ARG 144 HG3 0.01 -0.03 -0.20 -0.04 1.67 1.41 3kz4K1 ARG 144 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 3kz4K1 ARG 144 HD3 0.00 -0.04 -0.14 -0.04 3.22 3.00 3kz4K1 ARG 145 H -0.07 0.14 -0.25 -0.55 8.46 7.73 3kz4K1 ARG 145 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 3kz4K1 ARG 145 HB2 -0.03 0.43 0.40 -0.04 1.90 2.66 3kz4K1 ARG 145 HB3 -0.03 -0.10 0.16 -0.04 1.80 1.78 3kz4K1 ARG 145 HG2 -0.05 0.07 -0.06 -0.04 1.67 1.58 3kz4K1 ARG 145 HG3 -0.03 0.02 -0.22 -0.04 1.67 1.39 3kz4K1 ARG 145 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 3kz4K1 ARG 145 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 3kz4K1 GLN 146 H -0.05 0.28 0.24 -0.55 8.47 8.39 3kz4K1 GLN 146 HA -0.02 0.09 0.58 -0.75 4.36 4.25 3kz4K1 GLN 146 HB2 -0.03 0.03 -0.11 -0.04 2.15 2.00 3kz4K1 GLN 146 HB3 -0.03 -0.05 0.00 -0.04 2.02 1.91 3kz4K1 GLN 146 HG2 -0.02 0.46 -0.69 -0.04 2.40 2.10 3kz4K1 GLN 146 HG3 -0.02 -0.07 -0.24 -0.04 2.39 2.02 3kz4K1 GLN 146 HE21 -0.01 -0.09 0.03 -0.04 6.97 6.85 3kz4K1 GLN 146 HE22 -0.02 0.23 0.07 -0.04 7.69 7.94 3kz4K1 ARG 147 H -0.02 0.14 0.09 -0.55 8.46 8.12 3kz4K1 ARG 147 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 3kz4K1 ARG 147 HB2 -0.01 -0.04 0.17 -0.04 1.90 1.98 3kz4K1 ARG 147 HB3 -0.01 0.05 0.21 -0.04 1.80 2.01 3kz4K1 ARG 147 HG2 0.00 0.03 -0.05 -0.04 1.67 1.61 3kz4K1 ARG 147 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 3kz4K1 ARG 147 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 3kz4K1 ARG 147 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 3kz4K1 THR 148 H -0.01 0.14 0.31 -0.55 8.28 8.18 3kz4K1 THR 148 HA -0.06 0.07 0.30 -0.75 4.39 3.95 3kz4K1 THR 148 HB 0.02 -0.18 0.24 -0.04 4.32 4.36 3kz4K1 THR 148 HG23 -0.04 0.07 0.05 -0.04 1.22 1.26 3kz4K1 GLY 149 H 0.02 0.11 0.07 -0.55 8.43 8.09 3kz4K1 GLY 149 HA2 0.19 -0.03 0.23 -0.51 4.01 3.89 3kz4K1 GLY 149 HA3 -0.00 0.23 0.82 -0.51 4.01 4.55 3kz4K1 PHE 150 H 0.43 0.18 0.19 -0.55 8.34 8.59 3kz4K1 PHE 150 HA -0.10 0.19 0.83 -0.75 4.62 4.79 3kz4K1 PHE 150 HB2 0.43 -0.00 -0.04 -0.04 3.15 3.50 3kz4K1 PHE 150 HB3 -0.45 -0.07 0.07 -0.04 3.06 2.56 3kz4K1 PHE 150 HD2 -0.19 -0.00 -0.14 -0.04 7.28 6.91 3kz4K1 PHE 150 HE2 -0.31 0.01 -0.09 -0.04 7.38 6.95 3kz4K1 PHE 150 HZ -0.06 0.02 -0.09 -0.04 7.32 7.15 3kz4K1 THR 151 H -0.19 0.18 0.15 -0.55 8.28 7.87 3kz4K1 THR 151 HA 0.20 0.27 1.04 -0.75 4.39 5.15 3kz4K1 THR 151 HB -0.04 -0.05 0.10 -0.04 4.32 4.29 3kz4K1 THR 151 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.08 3kz4K1 PHE 152 H 0.45 0.47 0.30 -0.55 8.34 9.00 3kz4K1 PHE 152 HA 0.08 0.11 0.98 -0.75 4.62 5.03 3kz4K1 PHE 152 HB2 0.04 0.01 -0.08 -0.04 3.15 3.08 3kz4K1 PHE 152 HB3 0.03 -0.05 -0.06 -0.04 3.06 2.94 3kz4K1 PHE 152 HD2 0.05 0.14 -0.14 -0.04 7.28 7.29 3kz4K1 PHE 152 HE2 0.09 -0.07 -0.12 -0.04 7.38 7.24 3kz4K1 PHE 152 HZ -0.20 0.11 -0.12 -0.04 7.32 7.08 3kz4K1 HIS 153 H 0.22 0.07 0.18 -0.55 8.41 8.34 3kz4K1 HIS 153 HA 0.08 0.33 0.99 -0.75 4.63 5.27 3kz4K1 HIS 153 HB2 0.04 0.01 0.05 -0.04 3.26 3.32 3kz4K1 HIS 153 HB3 0.04 -0.12 0.13 -0.04 3.20 3.20 3kz4K1 HIS 153 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.82 3kz4K1 HIS 153 HE1 0.03 -0.02 0.02 -0.04 7.75 7.74 3kz4K1 LYS 154 H -0.07 1.09 0.39 -0.55 8.42 9.28 3kz4K1 LYS 154 HA -0.08 0.34 0.47 -0.75 4.32 4.29 3kz4K1 LYS 154 HB2 -0.64 -0.08 -0.13 -0.04 1.87 0.99 3kz4K1 LYS 154 HB3 -0.17 -0.05 0.27 -0.04 1.79 1.80 3kz4K1 LYS 154 HG2 -0.05 -0.03 0.06 -0.04 1.46 1.40 3kz4K1 LYS 154 HG3 -0.13 0.04 0.11 -0.04 1.46 1.44 3kz4K1 LYS 154 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 3kz4K1 LYS 154 HD3 -0.18 -0.01 0.01 -0.04 1.68 1.46 3kz4K1 LYS 154 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.92 3kz4K1 LYS 154 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3kz4K1 PRO 155 HA -0.00 -0.00 0.34 -0.51 4.44 4.27 3kz4K1 PRO 155 HB2 -0.20 0.03 -0.18 -0.04 2.28 1.88 3kz4K1 PRO 155 HB3 -0.17 -0.00 -0.13 -0.04 2.02 1.68 3kz4K1 PRO 155 HG2 -0.08 0.01 -0.14 -0.04 2.03 1.79 3kz4K1 PRO 155 HG3 -0.05 0.02 -0.23 -0.04 2.03 1.73 3kz4K1 PRO 155 HD2 0.00 0.34 -0.11 -0.04 3.68 3.88 3kz4K1 PRO 155 HD3 0.06 0.10 -0.43 -0.04 3.65 3.34 3kz4K1 ASN 156 H -0.08 0.47 0.10 -0.55 8.53 8.48 3kz4K1 ASN 156 HA 0.02 0.07 0.75 -0.75 4.76 4.85 3kz4K1 ASN 156 HB2 -0.21 -0.02 -0.34 -0.04 2.88 2.27 3kz4K1 ASN 156 HB3 -0.30 -0.07 0.15 -0.04 2.79 2.52 3kz4K1 ASN 156 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 3kz4K1 ASN 156 HD22 -0.25 0.02 -0.12 -0.04 7.74 7.35 3kz4K1 ILE 157 H -0.19 0.35 -0.20 -0.55 8.25 7.67 3kz4K1 ILE 157 HA 0.02 0.14 0.64 -0.75 4.18 4.23 3kz4K1 ILE 157 HB -0.23 -0.06 -0.13 -0.04 1.89 1.43 3kz4K1 ILE 157 HG12 -0.20 0.02 -0.07 -0.04 1.49 1.19 3kz4K1 ILE 157 HG13 -0.15 -0.02 -0.06 -0.04 1.21 0.94 3kz4K1 ILE 157 HG23 -1.00 0.03 -0.12 -0.04 0.93 -0.21 3kz4K1 ILE 157 HD13 -0.06 -0.03 0.02 -0.04 0.88 0.77 3kz4K1 PHE 158 H -0.12 0.56 0.06 -0.55 8.34 8.29 3kz4K1 PHE 158 HA 0.07 0.25 0.76 -0.75 4.62 4.94 3kz4K1 PHE 158 HB2 0.12 -0.19 -0.25 -0.04 3.15 2.80 3kz4K1 PHE 158 HB3 0.10 0.11 -0.25 -0.04 3.06 2.98 3kz4K1 PHE 158 HD2 0.09 0.04 -0.41 -0.04 7.28 6.96 3kz4K1 PHE 158 HE2 0.12 0.02 -0.37 -0.04 7.38 7.10 3kz4K1 PHE 158 HZ 0.19 -0.03 -0.21 -0.04 7.32 7.22 3kz4K1 PRO 159 HA 0.12 -0.07 0.49 -0.51 4.44 4.47 3kz4K1 PRO 159 HB2 0.07 0.09 -0.03 -0.04 2.28 2.37 3kz4K1 PRO 159 HB3 -0.03 0.09 0.10 -0.04 2.02 2.14 3kz4K1 PRO 159 HG2 0.09 0.00 0.03 -0.04 2.03 2.11 3kz4K1 PRO 159 HG3 0.02 0.10 -0.00 -0.04 2.03 2.11 3kz4K1 PRO 159 HD2 0.21 0.06 0.23 -0.04 3.68 4.14 3kz4K1 PRO 159 HD3 0.06 0.25 0.06 -0.04 3.65 3.97 3kz4K1 TYR 160 H 0.28 -0.05 0.18 -0.55 8.29 8.15 3kz4K1 TYR 160 HA 0.16 0.23 0.57 -0.75 4.56 4.77 3kz4K1 TYR 160 HB2 0.12 -0.06 0.16 -0.04 3.06 3.25 3kz4K1 TYR 160 HB3 0.09 -0.06 0.15 -0.04 2.98 3.12 3kz4K1 TYR 160 HD2 0.09 -0.02 -0.11 -0.04 7.15 7.07 3kz4K1 TYR 160 HE2 0.07 0.01 -0.05 -0.04 6.85 6.83 3kz4K1 SER 161 H -0.35 0.50 0.29 -0.55 8.46 8.36 3kz4K1 SER 161 HA -0.02 0.07 0.64 -0.75 4.49 4.42 3kz4K1 SER 161 HB2 0.13 0.11 -0.10 -0.04 3.95 4.05 3kz4K1 SER 161 HB3 0.16 -0.00 0.11 -0.04 3.93 4.15 3kz4K1 ALA 162 H -0.15 0.26 0.08 -0.55 8.40 8.04 3kz4K1 ALA 162 HA -0.26 0.33 1.02 -0.75 4.34 4.68 3kz4K1 ALA 162 HB3 -0.12 -0.01 0.11 -0.04 1.41 1.35 3kz4K1 SER 163 H -1.31 0.34 0.22 -0.55 8.46 7.16 3kz4K1 SER 163 HA -0.36 0.14 0.60 -0.75 4.49 4.11 3kz4K1 SER 163 HB2 -0.20 0.05 -0.26 -0.04 3.95 3.50 3kz4K1 SER 163 HB3 -0.54 -0.01 -0.04 -0.04 3.93 3.30 3kz4K1 PHE 164 H -0.72 0.29 0.27 -0.55 8.34 7.63 3kz4K1 PHE 164 HA -0.59 0.17 0.79 -0.75 4.62 4.24 3kz4K1 PHE 164 HB2 0.08 0.09 0.14 -0.04 3.15 3.42 3kz4K1 PHE 164 HB3 -0.19 0.02 -0.04 -0.04 3.06 2.81 3kz4K1 PHE 164 HD2 0.01 -0.03 -0.26 -0.04 7.28 6.95 3kz4K1 PHE 164 HE2 0.08 -0.01 -0.05 -0.04 7.38 7.35 3kz4K1 PHE 164 HZ 0.33 -0.06 -0.12 -0.04 7.32 7.43 3kz4K1 THR 165 H 0.35 0.71 0.34 -0.55 8.28 9.13 3kz4K1 THR 165 HA 0.10 0.13 0.83 -0.75 4.39 4.69 3kz4K1 THR 165 HB 0.26 -0.07 0.20 -0.04 4.32 4.66 3kz4K1 THR 165 HG23 0.07 0.01 -0.10 -0.04 1.22 1.15 3kz4K1 LEU 166 H 0.14 0.17 0.10 -0.55 8.37 8.23 3kz4K1 LEU 166 HA -0.01 0.15 0.95 -0.75 4.35 4.68 3kz4K1 LEU 166 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.71 3kz4K1 LEU 166 HB3 -0.14 0.05 -0.05 -0.04 1.64 1.46 3kz4K1 LEU 166 HG 0.34 -0.02 -0.07 -0.04 1.64 1.84 3kz4K1 LEU 166 HD13 -0.51 -0.01 -0.02 -0.04 0.93 0.35 3kz4K1 LEU 166 HD23 -0.29 0.02 -0.15 -0.04 0.89 0.43 3kz4K1 ASN 167 H -0.08 0.52 0.53 -0.55 8.53 8.94 3kz4K1 ASN 167 HA -0.04 0.09 0.70 -0.75 4.76 4.75 3kz4K1 ASN 167 HB2 -0.08 0.03 0.00 -0.04 2.88 2.79 3kz4K1 ASN 167 HB3 -0.07 -0.01 0.08 -0.04 2.79 2.75 3kz4K1 ASN 167 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 3kz4K1 ASN 167 HD22 -0.03 0.02 0.00 -0.04 7.74 7.69 3kz4K1 ARG 168 H -0.11 0.39 0.16 -0.55 8.46 8.35 3kz4K1 ARG 168 HA -0.08 0.17 0.69 -0.75 4.34 4.36 3kz4K1 ARG 168 HB2 -0.07 0.06 0.01 -0.04 1.90 1.86 3kz4K1 ARG 168 HB3 -0.09 -0.12 0.13 -0.04 1.80 1.69 3kz4K1 ARG 168 HG2 -0.08 0.04 -0.11 -0.04 1.67 1.47 3kz4K1 ARG 168 HG3 -0.05 0.01 0.05 -0.04 1.67 1.63 3kz4K1 ARG 168 HD2 -0.04 0.26 -0.08 -0.04 3.22 3.31 3kz4K1 ARG 168 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.10 3kz4K1 SER 169 H -0.12 0.38 0.18 -0.55 8.46 8.35 3kz4K1 SER 169 HA -0.27 0.08 0.51 -0.75 4.49 4.06 3kz4K1 SER 169 HB2 -0.45 -0.02 0.09 -0.04 3.95 3.53 3kz4K1 SER 169 HB3 -0.25 0.03 -0.11 -0.04 3.93 3.56 3kz4K1 GLN 170 H -0.41 0.28 0.20 -0.55 8.47 7.99 3kz4K1 GLN 170 HA -0.15 0.22 0.56 -0.75 4.36 4.23 3kz4K1 GLN 170 HB2 -0.08 0.06 0.13 -0.04 2.15 2.22 3kz4K1 GLN 170 HB3 -0.09 0.18 -0.09 -0.04 2.02 1.97 3kz4K1 GLN 170 HG2 -0.09 -0.23 -0.15 -0.04 2.40 1.88 3kz4K1 GLN 170 HG3 -0.05 0.13 -0.07 -0.04 2.39 2.36 3kz4K1 GLN 170 HE21 -0.11 0.47 -0.25 -0.04 6.97 7.03 3kz4K1 GLN 170 HE22 -0.08 0.14 -0.30 -0.04 7.69 7.40 3kz4K1 PRO 171 HA -0.02 0.08 0.39 -0.51 4.44 4.38 3kz4K1 PRO 171 HB2 0.00 0.00 0.10 -0.04 2.28 2.34 3kz4K1 PRO 171 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 3kz4K1 PRO 171 HG2 -0.02 0.08 0.09 -0.04 2.03 2.15 3kz4K1 PRO 171 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 3kz4K1 PRO 171 HD2 -0.05 0.12 0.19 -0.04 3.68 3.89 3kz4K1 PRO 171 HD3 -0.08 0.17 0.21 -0.04 3.65 3.92 3kz4K1 ALA 172 H -0.01 0.07 -0.20 -0.55 8.40 7.71 3kz4K1 ALA 172 HA 0.12 0.16 0.39 -0.75 4.34 4.25 3kz4K1 ALA 172 HB3 0.05 0.00 0.03 -0.04 1.41 1.44 3kz4K1 HIS 173 H -0.16 0.36 -0.34 -0.55 8.41 7.72 3kz4K1 HIS 173 HA -0.16 -0.12 0.31 -0.75 4.63 3.91 3kz4K1 HIS 173 HB2 0.12 0.23 -0.04 -0.04 3.26 3.52 3kz4K1 HIS 173 HB3 -0.02 -0.05 0.22 -0.04 3.20 3.31 3kz4K1 HIS 173 HD2 -0.92 -0.02 -0.02 -0.04 6.97 5.96 3kz4K1 HIS 173 HE1 -0.00 -0.06 -0.07 -0.04 7.75 7.58 3kz4K1 ASP 174 H 0.03 -0.04 -0.20 -0.55 8.40 7.64 3kz4K1 ASP 174 HA 0.28 0.33 0.90 -0.75 4.63 5.39 3kz4K1 ASP 174 HB2 0.15 0.02 0.12 -0.04 2.71 2.96 3kz4K1 ASP 174 HB3 0.14 0.12 -0.10 -0.04 2.70 2.81 3kz4K1 ASN 175 H -0.06 -0.04 -0.18 -0.55 8.53 7.70 3kz4K1 ASN 175 HA 0.30 0.17 0.51 -0.75 4.76 4.99 3kz4K1 ASN 175 HB2 0.27 0.12 -0.11 -0.04 2.88 3.12 3kz4K1 ASN 175 HB3 0.08 -0.07 0.02 -0.04 2.79 2.78 3kz4K1 ASN 175 HD21 0.17 0.00 -0.05 -0.04 7.03 7.10 3kz4K1 ASN 175 HD22 0.11 -0.02 -0.03 -0.04 7.74 7.76 3kz4K1 LEU 176 H -1.19 0.20 -0.04 -0.55 8.37 6.79 3kz4K1 LEU 176 HA -0.29 0.39 0.77 -0.75 4.35 4.47 3kz4K1 LEU 176 HB2 -1.01 0.02 -0.06 -0.04 1.64 0.55 3kz4K1 LEU 176 HB3 -0.36 0.03 0.07 -0.04 1.64 1.34 3kz4K1 LEU 176 HG -0.66 -0.05 -0.16 -0.04 1.64 0.74 3kz4K1 LEU 176 HD13 -0.94 0.03 -0.06 -0.04 0.93 -0.08 3kz4K1 LEU 176 HD23 -0.44 0.00 0.03 -0.04 0.89 0.45 3kz4K1 MET 177 H -0.15 0.49 0.36 -0.55 8.47 8.63 3kz4K1 MET 177 HA -0.02 0.33 0.77 -0.75 4.52 4.85 3kz4K1 MET 177 HB2 -0.02 -0.04 -0.07 -0.04 2.15 1.98 3kz4K1 MET 177 HB3 -0.08 -0.06 0.13 -0.04 2.03 1.98 3kz4K1 MET 177 HG2 0.06 0.21 0.28 -0.04 2.63 3.13 3kz4K1 MET 177 HG3 -0.07 -0.06 0.05 -0.04 2.56 2.44 3kz4K1 MET 177 HE3 -0.13 -0.00 -0.05 -0.04 2.10 1.87 3kz4K1 GLY 178 H -0.69 0.64 0.43 -0.55 8.43 8.25 3kz4K1 GLY 178 HA2 -0.15 0.01 0.45 -0.51 4.01 3.82 3kz4K1 GLY 178 HA3 -0.33 0.21 0.95 -0.51 4.01 4.33 3kz4K1 THR 179 H -0.03 0.45 0.47 -0.55 8.28 8.62 3kz4K1 THR 179 HA -0.24 0.32 1.21 -0.75 4.39 4.92 3kz4K1 THR 179 HB 0.16 0.07 0.16 -0.04 4.32 4.67 3kz4K1 THR 179 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 3kz4K1 MET 180 H -0.01 0.57 0.44 -0.55 8.47 8.93 3kz4K1 MET 180 HA -0.29 0.19 0.95 -0.75 4.52 4.61 3kz4K1 MET 180 HB2 -0.60 0.10 0.12 -0.04 2.15 1.73 3kz4K1 MET 180 HB3 -0.10 -0.04 0.02 -0.04 2.03 1.88 3kz4K1 MET 180 HG2 -0.18 -0.03 -0.05 -0.04 2.63 2.33 3kz4K1 MET 180 HG3 -1.28 -0.06 -0.07 -0.04 2.56 1.11 3kz4K1 MET 180 HE3 -1.05 -0.01 -0.15 -0.04 2.10 0.84 3kz4K1 TRP 181 H -0.91 0.63 0.39 -0.55 7.97 7.53 3kz4K1 TRP 181 HA -0.11 0.17 0.86 -0.75 4.62 4.79 3kz4K1 TRP 181 HB2 -0.23 0.06 0.11 -0.04 3.23 3.13 3kz4K1 TRP 181 HB3 -0.46 -0.03 -0.19 -0.04 3.23 2.50 3kz4K1 TRP 181 HD1 0.01 0.04 -0.33 -0.04 7.22 6.90 3kz4K1 TRP 181 HE1 0.01 0.00 -0.22 -0.04 10.20 9.95 3kz4K1 TRP 181 HE3 -0.08 -0.06 -0.41 -0.04 7.59 7.01 3kz4K1 TRP 181 HZ2 -0.01 0.03 -0.12 -0.04 7.44 7.31 3kz4K1 TRP 181 HZ3 0.03 -0.01 -0.24 -0.04 7.13 6.87 3kz4K1 TRP 181 HH2 -0.02 0.07 -0.23 -0.04 7.19 6.97 3kz4K1 LEU 182 H 0.38 0.56 0.30 -0.55 8.37 9.06 3kz4K1 LEU 182 HA 0.09 0.28 0.96 -0.75 4.35 4.93 3kz4K1 LEU 182 HB2 0.17 0.04 0.02 -0.04 1.64 1.83 3kz4K1 LEU 182 HB3 0.15 -0.09 0.13 -0.04 1.64 1.79 3kz4K1 LEU 182 HG 0.10 0.01 -0.48 -0.04 1.64 1.23 3kz4K1 LEU 182 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 3kz4K1 LEU 182 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 3kz4K1 ASN 183 H 0.18 0.72 0.33 -0.55 8.53 9.21 3kz4K1 ASN 183 HA 0.04 0.23 1.02 -0.75 4.76 5.30 3kz4K1 ASN 183 HB2 0.09 0.07 0.16 -0.04 2.88 3.16 3kz4K1 ASN 183 HB3 -0.15 -0.01 -0.01 -0.04 2.79 2.58 3kz4K1 ASN 183 HD21 -0.28 -0.01 -0.07 -0.04 7.03 6.63 3kz4K1 ASN 183 HD22 -0.06 0.05 -0.02 -0.04 7.74 7.67 3kz4K1 ALA 184 H 0.24 0.68 0.12 -0.55 8.40 8.90 3kz4K1 ALA 184 HA 0.28 0.20 0.39 -0.75 4.34 4.45 3kz4K1 ALA 184 HB3 0.24 -0.00 -0.11 -0.04 1.41 1.50 3kz4K1 GLY 185 H 0.29 0.50 0.10 -0.55 8.43 8.77 3kz4K1 GLY 185 HA2 0.16 -0.00 0.36 -0.51 4.01 4.02 3kz4K1 GLY 185 HA3 0.14 0.05 0.51 -0.51 4.01 4.20 3kz4K1 SER 186 H 0.10 0.16 0.30 -0.55 8.46 8.48 3kz4K1 SER 186 HA -0.08 0.07 0.80 -0.75 4.49 4.52 3kz4K1 SER 186 HB2 0.03 -0.00 0.25 -0.04 3.95 4.19 3kz4K1 SER 186 HB3 -0.02 0.39 -0.13 -0.04 3.93 4.13 3kz4K1 GLU 187 H 0.30 0.50 0.01 -0.55 8.60 8.87 3kz4K1 GLU 187 HA 0.25 0.35 1.34 -0.75 4.29 5.47 3kz4K1 GLU 187 HB2 0.12 -0.08 -0.04 -0.04 2.09 2.06 3kz4K1 GLU 187 HB3 0.15 0.04 0.10 -0.04 1.99 2.23 3kz4K1 GLU 187 HG2 0.10 -0.00 -0.31 -0.04 2.34 2.09 3kz4K1 GLU 187 HG3 0.10 0.11 0.04 -0.04 2.34 2.55 3kz4K1 ILE 188 H 0.13 0.66 0.41 -0.55 8.25 8.90 3kz4K1 ILE 188 HA 0.05 0.31 1.08 -0.75 4.18 4.86 3kz4K1 ILE 188 HB 0.04 -0.06 0.09 -0.04 1.89 1.92 3kz4K1 ILE 188 HG12 -0.48 0.03 -0.09 -0.04 1.49 0.91 3kz4K1 ILE 188 HG13 -0.31 -0.04 -0.47 -0.04 1.21 0.35 3kz4K1 ILE 188 HG23 0.08 -0.01 -0.25 -0.04 0.93 0.71 3kz4K1 ILE 188 HD13 -0.26 -0.01 -0.16 -0.04 0.88 0.40 3kz4K1 GLN 189 H 0.14 0.58 0.33 -0.55 8.47 8.97 3kz4K1 GLN 189 HA 0.06 0.30 0.91 -0.75 4.36 4.87 3kz4K1 GLN 189 HB2 0.09 0.00 0.16 -0.04 2.15 2.35 3kz4K1 GLN 189 HB3 0.09 -0.06 0.05 -0.04 2.02 2.06 3kz4K1 GLN 189 HG2 0.01 0.10 0.21 -0.04 2.40 2.68 3kz4K1 GLN 189 HG3 0.03 0.02 -0.11 -0.04 2.39 2.29 3kz4K1 GLN 189 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.81 3kz4K1 GLN 189 HE22 -0.01 0.07 -0.06 -0.04 7.69 7.65 3kz4K1 VAL 190 H 0.01 0.58 0.28 -0.55 8.24 8.56 3kz4K1 VAL 190 HA 0.07 0.27 0.86 -0.75 4.13 4.58 3kz4K1 VAL 190 HB -0.45 0.00 -0.10 -0.04 2.12 1.53 3kz4K1 VAL 190 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 3kz4K1 VAL 190 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 3kz4K1 ALA 191 H -0.05 0.69 0.40 -0.55 8.40 8.89 3kz4K1 ALA 191 HA 0.01 0.20 1.06 -0.75 4.34 4.85 3kz4K1 ALA 191 HB3 0.16 -0.01 0.02 -0.04 1.41 1.54 3kz4K1 GLY 192 H 0.02 0.80 0.38 -0.55 8.43 9.08 3kz4K1 GLY 192 HA2 -0.79 0.26 1.08 -0.51 4.01 4.05 3kz4K1 GLY 192 HA3 -1.90 -0.03 0.35 -0.51 4.01 1.92 3kz4K1 PHE 193 H -0.85 0.61 0.35 -0.55 8.34 7.90 3kz4K1 PHE 193 HA 0.13 0.38 1.02 -0.75 4.62 5.40 3kz4K1 PHE 193 HB2 0.44 0.01 -0.12 -0.04 3.15 3.44 3kz4K1 PHE 193 HB3 0.31 0.05 -0.14 -0.04 3.06 3.24 3kz4K1 PHE 193 HD2 -0.05 0.01 -0.36 -0.04 7.28 6.85 3kz4K1 PHE 193 HE2 -0.29 -0.04 -0.40 -0.04 7.38 6.61 3kz4K1 PHE 193 HZ -0.18 -0.00 -0.27 -0.04 7.32 6.83 3kz4K1 ASP 194 H 0.38 0.73 0.09 -0.55 8.40 9.05 3kz4K1 ASP 194 HA 0.21 0.15 0.86 -0.75 4.63 5.10 3kz4K1 ASP 194 HB2 0.22 0.10 -0.08 -0.04 2.71 2.90 3kz4K1 ASP 194 HB3 0.15 0.04 0.11 -0.04 2.70 2.96 3kz4K1 TYR 195 H 0.43 0.76 0.19 -0.55 8.29 9.12 3kz4K1 TYR 195 HA 0.20 0.05 0.42 -0.75 4.56 4.48 3kz4K1 TYR 195 HB2 0.11 -0.10 0.09 -0.04 3.06 3.12 3kz4K1 TYR 195 HB3 0.22 0.15 0.06 -0.04 2.98 3.37 3kz4K1 TYR 195 HD2 0.07 0.08 -0.23 -0.04 7.15 7.02 3kz4K1 TYR 195 HE2 -0.08 0.11 -0.07 -0.04 6.85 6.77 3kz4K1 SER 196 H -0.01 0.02 -0.32 -0.55 8.46 7.60 3kz4K1 SER 196 HA -1.51 0.26 0.44 -0.75 4.49 2.93 3kz4K1 SER 196 HB2 -0.21 0.07 0.05 -0.04 3.95 3.82 3kz4K1 SER 196 HB3 -0.06 0.01 -0.01 -0.04 3.93 3.83 3kz4K1 CYS 197 H -0.07 0.47 -0.37 -0.55 8.50 7.98 3kz4K1 CYS 197 HA -0.14 0.02 0.26 -0.75 4.58 3.96 3kz4K1 CYS 197 HB2 -0.35 0.06 -0.04 -0.04 2.97 2.59 3kz4K1 CYS 197 HB3 -0.27 0.17 0.00 -0.04 2.97 2.83 3kz4K1 ALA 198 H -0.08 -0.04 -0.32 -0.55 8.40 7.43 3kz4K1 ALA 198 HA -0.07 -0.09 0.07 -0.75 4.34 3.51 3kz4K1 ALA 198 HB3 -0.07 0.03 -0.34 -0.04 1.41 0.99 3kz4K1 ILE 199 H -0.09 0.31 -0.50 -0.55 8.25 7.43 3kz4K1 ILE 199 HA -0.02 0.13 0.27 -0.75 4.18 3.81 3kz4K1 ILE 199 HB -0.02 0.28 0.09 -0.04 1.89 2.20 3kz4K1 ILE 199 HG12 0.12 0.09 0.06 -0.04 1.49 1.71 3kz4K1 ILE 199 HG13 0.06 -0.09 -0.06 -0.04 1.21 1.09 3kz4K1 ILE 199 HG23 0.07 -0.05 -0.02 -0.04 0.93 0.89 3kz4K1 ILE 199 HD13 0.04 0.00 0.04 -0.04 0.88 0.93 3kz4K1 ASN 200 H -0.01 -0.03 -0.28 -0.55 8.53 7.67 3kz4K1 ASN 200 HA 0.01 0.24 0.77 -0.75 4.76 5.02 3kz4K1 ASN 200 HB2 0.01 -0.05 -0.05 -0.04 2.88 2.74 3kz4K1 ASN 200 HB3 0.01 -0.01 0.12 -0.04 2.79 2.88 3kz4K1 ASN 200 HD21 0.10 0.04 -0.03 -0.04 7.03 7.10 3kz4K1 ASN 200 HD22 0.06 -0.05 -0.04 -0.04 7.74 7.68 3kz4K1 ALA 201 H -0.03 0.34 -0.48 -0.55 8.40 7.68 3kz4K1 ALA 201 HA -0.04 0.16 0.75 -0.75 4.34 4.46 3kz4K1 ALA 201 HB3 -0.07 0.04 -0.08 -0.04 1.41 1.26 3kz4K1 PRO 202 HA -0.03 0.01 0.47 -0.51 4.44 4.38 3kz4K1 PRO 202 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 3kz4K1 PRO 202 HB3 -0.03 0.02 0.14 -0.04 2.02 2.10 3kz4K1 PRO 202 HG2 -0.06 0.09 0.18 -0.04 2.03 2.19 3kz4K1 PRO 202 HG3 -0.06 0.02 0.12 -0.04 2.03 2.07 3kz4K1 PRO 202 HD2 -0.06 0.07 0.26 -0.04 3.68 3.91 3kz4K1 PRO 202 HD3 -0.04 0.15 0.21 -0.04 3.65 3.93 3kz4K1 ALA 203 H -0.02 0.14 0.21 -0.55 8.40 8.18 3kz4K1 ALA 203 HA -0.02 0.01 0.31 -0.75 4.34 3.89 3kz4K1 ALA 203 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 3kz4K1 ASN 204 H -0.03 0.53 -0.38 -0.55 8.53 8.10 3kz4K1 ASN 204 HA -0.04 0.25 0.26 -0.75 4.76 4.48 3kz4K1 ASN 204 HB2 -0.02 0.10 -0.00 -0.04 2.88 2.91 3kz4K1 ASN 204 HB3 -0.04 -0.05 0.20 -0.04 2.79 2.87 3kz4K1 ASN 204 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.01 3kz4K1 ASN 204 HD22 -0.03 0.34 0.10 -0.04 7.74 8.11 3kz4K1 THR 205 H -0.06 0.37 -0.44 -0.55 8.28 7.61 3kz4K1 THR 205 HA -0.05 0.30 1.02 -0.75 4.39 4.90 3kz4K1 THR 205 HB -0.06 0.02 -0.04 -0.04 4.32 4.20 3kz4K1 THR 205 HG23 -0.05 -0.04 -0.28 -0.04 1.22 0.81 3kz4K1 GLN 206 H -0.10 0.65 0.26 -0.55 8.47 8.73 3kz4K1 GLN 206 HA -0.25 0.14 0.91 -0.75 4.36 4.41 3kz4K1 GLN 206 HB2 -0.17 -0.06 -0.03 -0.04 2.15 1.85 3kz4K1 GLN 206 HB3 -0.21 -0.04 0.10 -0.04 2.02 1.83 3kz4K1 GLN 206 HG2 -0.32 -0.07 -0.06 -0.04 2.40 1.92 3kz4K1 GLN 206 HG3 -1.27 0.11 -0.27 -0.04 2.39 0.92 3kz4K1 GLN 206 HE21 -0.28 -0.05 0.07 -0.04 6.97 6.67 3kz4K1 GLN 206 HE22 -0.60 0.47 0.09 -0.04 7.69 7.60 3kz4K1 GLN 207 H -0.34 0.14 0.11 -0.55 8.47 7.84 3kz4K1 GLN 207 HA -0.30 0.14 0.74 -0.75 4.36 4.19 3kz4K1 GLN 207 HB2 -0.17 0.01 0.00 -0.04 2.15 1.95 3kz4K1 GLN 207 HB3 -0.23 -0.04 0.09 -0.04 2.02 1.80 3kz4K1 GLN 207 HG2 -0.13 -0.05 -0.08 -0.04 2.40 2.10 3kz4K1 GLN 207 HG3 -0.20 0.06 -0.22 -0.04 2.39 1.99 3kz4K1 GLN 207 HE21 -0.06 -0.05 -0.09 -0.04 6.97 6.74 3kz4K1 GLN 207 HE22 -0.15 0.45 0.20 -0.04 7.69 8.15 3kz4K1 PHE 208 H -0.32 0.66 0.42 -0.55 8.34 8.54 3kz4K1 PHE 208 HA -0.31 0.13 0.80 -0.75 4.62 4.49 3kz4K1 PHE 208 HB2 -1.62 0.06 -0.04 -0.04 3.15 1.51 3kz4K1 PHE 208 HB3 -0.78 -0.04 -0.00 -0.04 3.06 2.19 3kz4K1 PHE 208 HD2 -0.24 -0.01 -0.12 -0.04 7.28 6.87 3kz4K1 PHE 208 HE2 -0.14 -0.03 -0.06 -0.04 7.38 7.10 3kz4K1 PHE 208 HZ -0.07 -0.01 -0.43 -0.04 7.32 6.77 3kz4K1 GLU 209 H -0.05 0.29 0.16 -0.55 8.60 8.46 3kz4K1 GLU 209 HA -0.02 0.31 0.88 -0.75 4.29 4.71 3kz4K1 GLU 209 HB2 -0.08 0.07 -0.29 -0.04 2.09 1.75 3kz4K1 GLU 209 HB3 -0.06 -0.04 -0.07 -0.04 1.99 1.77 3kz4K1 GLU 209 HG2 -0.05 -0.05 -0.28 -0.04 2.34 1.92 3kz4K1 GLU 209 HG3 -0.03 0.04 -0.08 -0.04 2.34 2.22 3kz4K1 HIS 210 H 0.13 0.71 0.28 -0.55 8.41 8.99 3kz4K1 HIS 210 HA -0.14 0.13 0.72 -0.75 4.63 4.59 3kz4K1 HIS 210 HB2 0.13 0.02 -0.15 -0.04 3.26 3.22 3kz4K1 HIS 210 HB3 0.05 -0.06 0.06 -0.04 3.20 3.21 3kz4K1 HIS 210 HD2 -0.12 -0.05 -0.23 -0.04 6.97 6.53 3kz4K1 HIS 210 HE1 -1.95 -0.01 -0.11 -0.04 7.75 5.64 3kz4K1 ILE 211 H -0.45 0.22 0.09 -0.55 8.25 7.56 3kz4K1 ILE 211 HA -0.22 0.30 1.15 -0.75 4.18 4.65 3kz4K1 ILE 211 HB -0.21 -0.01 0.06 -0.04 1.89 1.69 3kz4K1 ILE 211 HG12 -0.10 0.01 -0.06 -0.04 1.49 1.30 3kz4K1 ILE 211 HG13 -0.12 -0.11 -0.44 -0.04 1.21 0.50 3kz4K1 ILE 211 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.59 3kz4K1 ILE 211 HD13 -0.09 0.01 -0.10 -0.04 0.88 0.65 3kz4K1 VAL 212 H -0.19 0.73 0.31 -0.55 8.24 8.53 3kz4K1 VAL 212 HA -0.27 0.17 0.86 -0.75 4.13 4.13 3kz4K1 VAL 212 HB -0.18 -0.07 0.06 -0.04 2.12 1.89 3kz4K1 VAL 212 HG13 -0.34 0.02 -0.17 -0.04 0.97 0.44 3kz4K1 VAL 212 HG23 -0.47 0.01 -0.30 -0.04 0.95 0.14 3kz4K1 GLN 213 H -0.06 0.22 0.08 -0.55 8.47 8.17 3kz4K1 GLN 213 HA 0.04 0.11 1.07 -0.75 4.36 4.84 3kz4K1 GLN 213 HB2 -0.01 0.00 0.15 -0.04 2.15 2.25 3kz4K1 GLN 213 HB3 0.01 0.12 0.01 -0.04 2.02 2.12 3kz4K1 GLN 213 HG2 -0.02 -0.02 -0.08 -0.04 2.40 2.24 3kz4K1 GLN 213 HG3 -0.07 -0.07 -0.16 -0.04 2.39 2.05 3kz4K1 GLN 213 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.84 3kz4K1 GLN 213 HE22 -0.07 -0.02 -0.09 -0.04 7.69 7.47 3kz4K1 LEU 214 H 0.12 0.45 0.18 -0.55 8.37 8.56 3kz4K1 LEU 214 HA 0.15 0.08 0.39 -0.75 4.35 4.22 3kz4K1 LEU 214 HB2 -0.00 0.06 0.03 -0.04 1.64 1.69 3kz4K1 LEU 214 HB3 0.01 -0.02 0.11 -0.04 1.64 1.69 3kz4K1 LEU 214 HG 0.12 -0.14 -0.33 -0.04 1.64 1.25 3kz4K1 LEU 214 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.76 3kz4K1 LEU 214 HD23 0.51 -0.01 -0.26 -0.04 0.89 1.08 3kz4K1 ARG 215 H 0.04 0.20 0.23 -0.55 8.46 8.38 3kz4K1 ARG 215 HA 0.02 0.11 0.62 -0.75 4.34 4.34 3kz4K1 ARG 215 HB2 0.08 -0.05 0.08 -0.04 1.90 1.97 3kz4K1 ARG 215 HB3 0.07 -0.02 0.18 -0.04 1.80 1.99 3kz4K1 ARG 215 HG2 0.04 -0.07 0.17 -0.04 1.67 1.76 3kz4K1 ARG 215 HG3 -0.01 0.40 0.17 -0.04 1.67 2.18 3kz4K1 ARG 215 HD2 0.01 0.13 0.15 -0.04 3.22 3.47 3kz4K1 ARG 215 HD3 0.02 -0.07 0.04 -0.04 3.22 3.17 3kz4K1 ARG 216 H -0.01 0.16 -0.07 -0.55 8.46 7.99 3kz4K1 ARG 216 HA -0.03 0.12 0.57 -0.75 4.34 4.25 3kz4K1 ARG 216 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.79 3kz4K1 ARG 216 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.74 3kz4K1 ARG 216 HG2 0.15 0.05 -0.35 -0.04 1.67 1.48 3kz4K1 ARG 216 HG3 0.13 -0.02 -0.07 -0.04 1.67 1.68 3kz4K1 ARG 216 HD2 -0.07 -0.13 0.07 -0.04 3.22 3.05 3kz4K1 ARG 216 HD3 -0.06 0.17 0.24 -0.04 3.22 3.53 3kz4K1 VAL 217 H -0.07 0.09 0.10 -0.55 8.24 7.81 3kz4K1 VAL 217 HA -0.19 0.23 0.70 -0.75 4.13 4.11 3kz4K1 VAL 217 HB -0.07 -0.07 0.09 -0.04 2.12 2.03 3kz4K1 VAL 217 HG13 -0.10 -0.01 -0.25 -0.04 0.97 0.56 3kz4K1 VAL 217 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 3kz4K1 LEU 218 H -0.58 0.54 0.38 -0.55 8.37 8.16 3kz4K1 LEU 218 HA -0.20 0.27 1.00 -0.75 4.35 4.67 3kz4K1 LEU 218 HB2 -0.86 -0.05 0.09 -0.04 1.64 0.79 3kz4K1 LEU 218 HB3 -0.19 0.01 0.01 -0.04 1.64 1.43 3kz4K1 LEU 218 HG -0.27 0.07 -0.19 -0.04 1.64 1.20 3kz4K1 LEU 218 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.64 3kz4K1 LEU 218 HD23 -0.22 0.02 -0.16 -0.04 0.89 0.49 3kz4K1 THR 219 H -0.06 0.69 0.31 -0.55 8.28 8.68 3kz4K1 THR 219 HA 0.02 0.18 0.68 -0.75 4.39 4.52 3kz4K1 THR 219 HB 0.03 0.12 0.23 -0.04 4.32 4.65 3kz4K1 THR 219 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 3kz4K1 THR 220 H 0.06 0.41 0.24 -0.55 8.28 8.44 3kz4K1 THR 220 HA 0.05 0.01 0.36 -0.75 4.39 4.05 3kz4K1 THR 220 HB 0.04 -0.00 0.14 -0.04 4.32 4.46 3kz4K1 THR 220 HG23 0.03 0.01 0.05 -0.04 1.22 1.28 3kz4K1 ALA 221 H 0.11 0.37 -0.16 -0.55 8.40 8.16 3kz4K1 ALA 221 HA 0.08 0.34 1.03 -0.75 4.34 5.03 3kz4K1 ALA 221 HB3 0.19 -0.02 0.01 -0.04 1.41 1.56 3kz4K1 THR 222 H 0.06 0.52 0.34 -0.55 8.28 8.66 3kz4K1 THR 222 HA -0.01 0.15 0.86 -0.75 4.39 4.64 3kz4K1 THR 222 HB 0.05 -0.11 0.24 -0.04 4.32 4.46 3kz4K1 THR 222 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.12 3kz4K1 ILE 223 H -0.04 0.71 0.36 -0.55 8.25 8.72 3kz4K1 ILE 223 HA 0.05 0.19 1.25 -0.75 4.18 4.92 3kz4K1 ILE 223 HB -0.08 0.07 0.01 -0.04 1.89 1.85 3kz4K1 ILE 223 HG12 0.10 0.01 -0.19 -0.04 1.49 1.37 3kz4K1 ILE 223 HG13 -0.01 -0.11 -0.65 -0.04 1.21 0.40 3kz4K1 ILE 223 HG23 0.13 -0.00 -0.29 -0.04 0.93 0.72 3kz4K1 ILE 223 HD13 -0.17 -0.01 -0.19 -0.04 0.88 0.47 3kz4K1 THR 224 H 0.06 0.64 0.43 -0.55 8.28 8.86 3kz4K1 THR 224 HA 0.03 0.30 0.93 -0.75 4.39 4.90 3kz4K1 THR 224 HB 0.06 -0.06 0.22 -0.04 4.32 4.49 3kz4K1 THR 224 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.08 3kz4K1 LEU 225 H 0.06 0.65 0.39 -0.55 8.37 8.93 3kz4K1 LEU 225 HA 0.10 0.28 1.10 -0.75 4.35 5.07 3kz4K1 LEU 225 HB2 0.07 -0.05 -0.07 -0.04 1.64 1.54 3kz4K1 LEU 225 HB3 0.11 0.04 0.18 -0.04 1.64 1.92 3kz4K1 LEU 225 HG 0.09 -0.06 -0.08 -0.04 1.64 1.54 3kz4K1 LEU 225 HD13 0.23 0.04 -0.24 -0.04 0.93 0.92 3kz4K1 LEU 225 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 3kz4K1 LEU 226 H 0.08 0.74 0.41 -0.55 8.37 9.05 3kz4K1 LEU 226 HA 0.02 0.12 0.97 -0.75 4.35 4.70 3kz4K1 LEU 226 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.64 3kz4K1 LEU 226 HB3 -0.07 0.13 0.12 -0.04 1.64 1.77 3kz4K1 LEU 226 HG 0.04 -0.10 -0.42 -0.04 1.64 1.12 3kz4K1 LEU 226 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3kz4K1 LEU 226 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 3kz4K1 PRO 227 HA -0.32 0.12 0.79 -0.51 4.44 4.53 3kz4K1 PRO 227 HB2 -0.37 0.03 0.13 -0.04 2.28 2.03 3kz4K1 PRO 227 HB3 -1.18 0.02 0.17 -0.04 2.02 0.99 3kz4K1 PRO 227 HG2 -0.33 0.03 0.08 -0.04 2.03 1.77 3kz4K1 PRO 227 HG3 -0.65 0.04 0.10 -0.04 2.03 1.48 3kz4K1 PRO 227 HD2 -0.32 0.08 0.28 -0.04 3.68 3.68 3kz4K1 PRO 227 HD3 -1.27 0.10 0.17 -0.04 3.65 2.61 3kz4K1 ASP 228 H -0.15 0.65 0.15 -0.55 8.40 8.50 3kz4K1 ASP 228 HA -0.06 -0.06 0.23 -0.75 4.63 3.99 3kz4K1 ASP 228 HB2 -0.07 0.25 0.19 -0.04 2.71 3.03 3kz4K1 ASP 228 HB3 -0.04 -0.06 -0.13 -0.04 2.70 2.43 3kz4K1 ALA 229 H -0.00 0.24 -0.18 -0.55 8.40 7.91 3kz4K1 ALA 229 HA -0.02 0.20 0.63 -0.75 4.34 4.40 3kz4K1 ALA 229 HB3 0.13 0.04 -0.08 -0.04 1.41 1.46 3kz4K1 GLU 230 H -0.03 0.27 -0.14 -0.55 8.60 8.15 3kz4K1 GLU 230 HA -0.00 0.10 0.28 -0.75 4.29 3.92 3kz4K1 GLU 230 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.03 3kz4K1 GLU 230 HB3 0.03 0.05 -0.03 -0.04 1.99 2.01 3kz4K1 GLU 230 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.27 3kz4K1 GLU 230 HG3 -0.02 -0.00 -0.08 -0.04 2.34 2.20 3kz4K1 ARG 231 H -0.18 0.05 -0.32 -0.55 8.46 7.46 3kz4K1 ARG 231 HA -0.04 0.09 0.27 -0.75 4.34 3.90 3kz4K1 ARG 231 HB2 -0.27 -0.01 0.00 -0.04 1.90 1.58 3kz4K1 ARG 231 HB3 -0.86 -0.03 -0.11 -0.04 1.80 0.77 3kz4K1 ARG 231 HG2 -1.25 0.04 -0.23 -0.04 1.67 0.20 3kz4K1 ARG 231 HG3 -0.24 0.02 0.01 -0.04 1.67 1.41 3kz4K1 ARG 231 HD2 -0.17 -0.02 -0.06 -0.04 3.22 2.94 3kz4K1 ARG 231 HD3 -0.40 -0.01 -0.11 -0.04 3.22 2.66 3kz4K1 PHE 232 H -0.25 0.36 -0.62 -0.55 8.34 7.29 3kz4K1 PHE 232 HA -0.35 0.22 0.77 -0.75 4.62 4.51 3kz4K1 PHE 232 HB2 0.01 -0.01 -0.04 -0.04 3.15 3.07 3kz4K1 PHE 232 HB3 0.09 0.00 0.05 -0.04 3.06 3.16 3kz4K1 PHE 232 HD2 -0.08 0.03 -0.22 -0.04 7.28 6.97 3kz4K1 PHE 232 HE2 -0.04 0.05 -0.23 -0.04 7.38 7.11 3kz4K1 PHE 232 HZ -0.06 0.05 -0.51 -0.04 7.32 6.76 3kz4K1 SER 233 H -0.29 0.41 -0.30 -0.55 8.46 7.74 3kz4K1 SER 233 HA -0.06 0.16 0.74 -0.75 4.49 4.58 3kz4K1 SER 233 HB2 0.04 0.10 0.03 -0.04 3.95 4.07 3kz4K1 SER 233 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 3kz4K1 PHE 234 H -0.72 0.10 -0.19 -0.55 8.34 6.97 3kz4K1 PHE 234 HA -0.09 0.26 0.93 -0.75 4.62 4.96 3kz4K1 PHE 234 HB2 -0.04 0.06 0.08 -0.04 3.15 3.22 3kz4K1 PHE 234 HB3 -0.04 -0.03 -0.07 -0.04 3.06 2.87 3kz4K1 PHE 234 HD2 -0.03 0.12 -0.19 -0.04 7.28 7.13 3kz4K1 PHE 234 HE2 -0.05 -0.07 -0.05 -0.04 7.38 7.17 3kz4K1 PHE 234 HZ -0.06 -0.07 0.02 -0.04 7.32 7.16 3kz4K1 PRO 235 HA -0.17 0.35 0.67 -0.51 4.44 4.78 3kz4K1 PRO 235 HB2 0.12 -0.06 0.06 -0.04 2.28 2.36 3kz4K1 PRO 235 HB3 0.14 0.04 0.12 -0.04 2.02 2.27 3kz4K1 PRO 235 HG2 0.04 -0.01 0.10 -0.04 2.03 2.12 3kz4K1 PRO 235 HG3 -0.04 0.09 0.11 -0.04 2.03 2.14 3kz4K1 PRO 235 HD2 0.13 0.05 0.20 -0.04 3.68 4.02 3kz4K1 PRO 235 HD3 0.07 0.16 0.25 -0.04 3.65 4.09 3kz4K1 ARG 236 H -0.04 0.64 0.46 -0.55 8.46 8.97 3kz4K1 ARG 236 HA 0.09 0.15 0.93 -0.75 4.34 4.75 3kz4K1 ARG 236 HB2 -0.02 -0.06 0.00 -0.04 1.90 1.77 3kz4K1 ARG 236 HB3 -0.10 -0.02 -0.11 -0.04 1.80 1.53 3kz4K1 ARG 236 HG2 0.15 0.01 -0.14 -0.04 1.67 1.66 3kz4K1 ARG 236 HG3 -0.01 0.25 -0.42 -0.04 1.67 1.45 3kz4K1 ARG 236 HD2 0.05 -0.04 -0.09 -0.04 3.22 3.09 3kz4K1 ARG 236 HD3 -0.04 -0.06 -0.10 -0.04 3.22 2.98 3kz4K1 VAL 237 H -0.02 0.24 0.15 -0.55 8.24 8.06 3kz4K1 VAL 237 HA -0.08 0.36 0.91 -0.75 4.13 4.57 3kz4K1 VAL 237 HB -0.03 -0.04 0.16 -0.04 2.12 2.18 3kz4K1 VAL 237 HG13 -0.05 -0.00 -0.14 -0.04 0.97 0.74 3kz4K1 VAL 237 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.84 3kz4K1 ILE 238 H -0.63 0.63 0.23 -0.55 8.25 7.93 3kz4K1 ILE 238 HA -0.33 0.17 0.89 -0.75 4.18 4.15 3kz4K1 ILE 238 HB -2.44 -0.05 -0.05 -0.04 1.89 -0.69 3kz4K1 ILE 238 HG12 -0.48 0.05 -0.18 -0.04 1.49 0.84 3kz4K1 ILE 238 HG13 -0.63 -0.13 -0.57 -0.04 1.21 -0.17 3kz4K1 ILE 238 HG23 -0.43 0.08 -0.03 -0.04 0.93 0.51 3kz4K1 ILE 238 HD13 -1.29 0.01 -0.17 -0.04 0.88 -0.61 3kz4K1 ASN 239 H -0.08 0.13 0.16 -0.55 8.53 8.20 3kz4K1 ASN 239 HA 0.03 0.21 0.80 -0.75 4.76 5.05 3kz4K1 ASN 239 HB2 0.10 -0.02 0.12 -0.04 2.88 3.05 3kz4K1 ASN 239 HB3 0.09 0.04 0.12 -0.04 2.79 3.00 3kz4K1 ASN 239 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3kz4K1 ASN 239 HD22 0.04 0.00 0.05 -0.04 7.74 7.78 3kz4K1 SER 240 H 0.16 0.63 0.26 -0.55 8.46 8.97 3kz4K1 SER 240 HA 0.43 0.10 0.41 -0.75 4.49 4.67 3kz4K1 SER 240 HB2 0.16 -0.08 0.02 -0.04 3.95 4.02 3kz4K1 SER 240 HB3 -0.00 0.12 -0.09 -0.04 3.93 3.91 3kz4K1 ALA 241 H 0.32 0.13 0.12 -0.55 8.40 8.42 3kz4K1 ALA 241 HA 0.07 0.15 0.34 -0.75 4.34 4.15 3kz4K1 ALA 241 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 3kz4K1 ASP 242 H 0.11 -0.01 -0.24 -0.55 8.40 7.72 3kz4K1 ASP 242 HA 0.04 0.23 0.62 -0.75 4.63 4.77 3kz4K1 ASP 242 HB2 0.04 0.07 0.13 -0.04 2.71 2.92 3kz4K1 ASP 242 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 3kz4K1 GLY 243 H 0.11 0.46 -0.49 -0.55 8.43 7.96 3kz4K1 GLY 243 HA2 0.08 0.07 0.29 -0.51 4.01 3.94 3kz4K1 GLY 243 HA3 0.05 0.11 0.28 -0.51 4.01 3.94 3kz4K1 ALA 244 H 0.07 -0.07 -0.56 -0.55 8.40 7.28 3kz4K1 ALA 244 HA 0.04 0.18 0.48 -0.75 4.34 4.29 3kz4K1 ALA 244 HB3 0.05 -0.00 0.01 -0.04 1.41 1.42 3kz4K1 THR 245 H 0.07 -0.00 -0.11 -0.55 8.28 7.69 3kz4K1 THR 245 HA 0.04 0.20 0.51 -0.75 4.39 4.38 3kz4K1 THR 245 HB 0.06 0.08 -0.20 -0.04 4.32 4.22 3kz4K1 THR 245 HG23 0.05 -0.02 -0.19 -0.04 1.22 1.02 3kz4K1 THR 246 H 0.03 0.26 0.17 -0.55 8.28 8.19 3kz4K1 THR 246 HA 0.02 0.25 1.08 -0.75 4.39 4.99 3kz4K1 THR 246 HB -0.06 0.07 -0.07 -0.04 4.32 4.22 3kz4K1 THR 246 HG23 -0.02 -0.02 -0.30 -0.04 1.22 0.84 3kz4K1 TRP 247 H -0.19 0.54 0.24 -0.55 7.97 8.01 3kz4K1 TRP 247 HA -0.02 0.24 0.95 -0.75 4.62 5.04 3kz4K1 TRP 247 HB2 -0.00 0.12 0.09 -0.04 3.23 3.40 3kz4K1 TRP 247 HB3 -0.36 -0.01 0.00 -0.04 3.23 2.82 3kz4K1 TRP 247 HD1 -0.34 -0.09 -0.35 -0.04 7.22 6.41 3kz4K1 TRP 247 HE1 -0.41 0.23 -0.21 -0.04 10.20 9.77 3kz4K1 TRP 247 HE3 -0.07 0.19 -0.32 -0.04 7.59 7.35 3kz4K1 TRP 247 HZ2 -2.36 0.00 -0.14 -0.04 7.44 4.90 3kz4K1 TRP 247 HZ3 -0.80 0.01 -0.20 -0.04 7.13 6.11 3kz4K1 TRP 247 HH2 -1.00 0.00 -0.17 -0.04 7.19 5.97 3kz4K1 TYR 248 H 0.47 0.27 0.22 -0.55 8.29 8.70 3kz4K1 TYR 248 HA 0.01 0.28 1.12 -0.75 4.56 5.22 3kz4K1 TYR 248 HB2 0.09 -0.03 0.01 -0.04 3.06 3.09 3kz4K1 TYR 248 HB3 0.20 0.02 0.16 -0.04 2.98 3.32 3kz4K1 TYR 248 HD2 0.07 0.07 -0.00 -0.04 7.15 7.24 3kz4K1 TYR 248 HE2 -0.05 0.00 -0.07 -0.04 6.85 6.70 3kz4K1 PHE 249 H -0.04 0.90 0.37 -0.55 8.34 9.01 3kz4K1 PHE 249 HA -0.02 0.08 0.79 -0.75 4.62 4.72 3kz4K1 PHE 249 HB2 -0.32 -0.05 -0.12 -0.04 3.15 2.61 3kz4K1 PHE 249 HB3 -0.30 -0.03 0.15 -0.04 3.06 2.84 3kz4K1 PHE 249 HD2 -0.13 0.00 -0.07 -0.04 7.28 7.04 3kz4K1 PHE 249 HE2 -0.02 0.03 -0.15 -0.04 7.38 7.20 3kz4K1 PHE 249 HZ 0.04 0.00 -0.14 -0.04 7.32 7.18 3kz4K1 ASN 250 H 0.02 0.17 -0.06 -0.55 8.53 8.11 3kz4K1 ASN 250 HA -0.52 0.16 0.83 -0.75 4.76 4.47 3kz4K1 ASN 250 HB2 -1.07 -0.04 -0.09 -0.04 2.88 1.63 3kz4K1 ASN 250 HB3 -0.98 0.03 0.16 -0.04 2.79 1.96 3kz4K1 ASN 250 HD21 -0.32 -0.10 0.06 -0.04 7.03 6.63 3kz4K1 ASN 250 HD22 -0.60 0.71 0.34 -0.04 7.74 8.15 3kz4K1 PRO 251 HA -0.32 0.27 0.43 -0.51 4.44 4.30 3kz4K1 PRO 251 HB2 -0.23 0.01 -0.31 -0.04 2.28 1.71 3kz4K1 PRO 251 HB3 -0.39 0.03 -0.06 -0.04 2.02 1.56 3kz4K1 PRO 251 HG2 -0.42 -0.04 -0.70 -0.04 2.03 0.82 3kz4K1 PRO 251 HG3 -1.36 0.06 -0.26 -0.04 2.03 0.43 3kz4K1 PRO 251 HD2 -0.47 0.07 -0.38 -0.04 3.68 2.85 3kz4K1 PRO 251 HD3 -1.25 0.03 -0.68 -0.04 3.65 1.71 3kz4K1 VAL 252 H -0.01 0.58 0.15 -0.55 8.24 8.41 3kz4K1 VAL 252 HA -0.00 0.08 0.56 -0.75 4.13 4.01 3kz4K1 VAL 252 HB 0.03 0.07 -0.05 -0.04 2.12 2.13 3kz4K1 VAL 252 HG13 0.23 -0.01 -0.28 -0.04 0.97 0.86 3kz4K1 VAL 252 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 3kz4K1 ILE 253 H 0.02 0.14 0.11 -0.55 8.25 7.97 3kz4K1 ILE 253 HA 0.06 0.34 0.87 -0.75 4.18 4.70 3kz4K1 ILE 253 HB 0.02 -0.04 0.10 -0.04 1.89 1.92 3kz4K1 ILE 253 HG12 -0.00 0.02 -0.08 -0.04 1.49 1.39 3kz4K1 ILE 253 HG13 0.01 -0.05 -0.08 -0.04 1.21 1.05 3kz4K1 ILE 253 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 3kz4K1 ILE 253 HD13 0.03 0.01 -0.22 -0.04 0.88 0.66 3kz4K1 LEU 254 H 0.06 0.66 0.44 -0.55 8.37 8.99 3kz4K1 LEU 254 HA 0.05 0.11 0.84 -0.75 4.35 4.59 3kz4K1 LEU 254 HB2 0.06 -0.01 0.02 -0.04 1.64 1.66 3kz4K1 LEU 254 HB3 0.04 0.04 0.10 -0.04 1.64 1.78 3kz4K1 LEU 254 HG 0.07 0.01 -0.03 -0.04 1.64 1.65 3kz4K1 LEU 254 HD13 0.10 -0.05 -0.27 -0.04 0.93 0.67 3kz4K1 LEU 254 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 3kz4K1 ARG 255 H 0.04 0.10 0.15 -0.55 8.46 8.20 3kz4K1 ARG 255 HA 0.00 0.08 0.53 -0.75 4.34 4.19 3kz4K1 ARG 255 HB2 0.04 0.11 0.06 -0.04 1.90 2.07 3kz4K1 ARG 255 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 3kz4K1 ARG 255 HG2 0.03 -0.02 0.12 -0.04 1.67 1.77 3kz4K1 ARG 255 HG3 0.05 -0.02 0.10 -0.04 1.67 1.75 3kz4K1 ARG 255 HD2 0.07 0.05 -0.01 -0.04 3.22 3.29 3kz4K1 ARG 255 HD3 0.05 -0.02 0.03 -0.04 3.22 3.23 3kz4K1 PRO 256 HA 0.18 0.17 0.65 -0.51 4.44 4.94 3kz4K1 PRO 256 HB2 0.19 -0.01 -0.00 -0.04 2.28 2.42 3kz4K1 PRO 256 HB3 0.07 -0.03 0.13 -0.04 2.02 2.14 3kz4K1 PRO 256 HG2 0.12 -0.01 0.19 -0.04 2.03 2.29 3kz4K1 PRO 256 HG3 -0.06 0.10 0.26 -0.04 2.03 2.29 3kz4K1 PRO 256 HD2 -0.06 0.05 0.33 -0.04 3.68 3.96 3kz4K1 PRO 256 HD3 -0.03 0.07 0.37 -0.04 3.65 4.02 3kz4K1 ASN 257 H 0.17 0.66 0.35 -0.55 8.53 9.17 3kz4K1 ASN 257 HA 0.11 0.08 0.74 -0.75 4.76 4.94 3kz4K1 ASN 257 HB2 0.08 0.08 0.01 -0.04 2.88 3.01 3kz4K1 ASN 257 HB3 0.08 -0.01 -0.09 -0.04 2.79 2.73 3kz4K1 ASN 257 HD21 0.02 0.01 -0.13 -0.04 7.03 6.89 3kz4K1 ASN 257 HD22 0.03 -0.03 -0.25 -0.04 7.74 7.46 3kz4K1 ASN 258 H 0.08 0.16 0.12 -0.55 8.53 8.34 3kz4K1 ASN 258 HA 0.05 0.03 0.31 -0.75 4.76 4.40 3kz4K1 ASN 258 HB2 0.04 0.08 -0.24 -0.04 2.88 2.72 3kz4K1 ASN 258 HB3 0.03 0.01 0.10 -0.04 2.79 2.89 3kz4K1 ASN 258 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 3kz4K1 ASN 258 HD22 0.01 0.02 -0.17 -0.04 7.74 7.56 3kz4K1 VAL 259 H 0.12 0.05 -0.15 -0.55 8.24 7.71 3kz4K1 VAL 259 HA 0.19 0.30 0.58 -0.75 4.13 4.44 3kz4K1 VAL 259 HB 0.07 -0.12 0.11 -0.04 2.12 2.14 3kz4K1 VAL 259 HG13 0.13 -0.00 -0.19 -0.04 0.97 0.87 3kz4K1 VAL 259 HG23 0.33 0.02 -0.16 -0.04 0.95 1.10 3kz4K1 GLU 260 H 0.11 0.71 0.38 -0.55 8.60 9.25 3kz4K1 GLU 260 HA 0.02 0.25 0.91 -0.75 4.29 4.72 3kz4K1 GLU 260 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 3kz4K1 GLU 260 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 3kz4K1 GLU 260 HG2 0.01 -0.00 0.03 -0.04 2.34 2.33 3kz4K1 GLU 260 HG3 0.03 0.12 -0.51 -0.04 2.34 1.94 3kz4K1 VAL 261 H 0.05 0.59 0.32 -0.55 8.24 8.65 3kz4K1 VAL 261 HA -0.08 0.32 1.13 -0.75 4.13 4.74 3kz4K1 VAL 261 HB 0.11 -0.04 0.11 -0.04 2.12 2.26 3kz4K1 VAL 261 HG13 -0.42 -0.01 -0.20 -0.04 0.97 0.31 3kz4K1 VAL 261 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.79 3kz4K1 GLU 262 H -0.21 0.70 0.38 -0.55 8.60 8.91 3kz4K1 GLU 262 HA -0.08 0.31 1.19 -0.75 4.29 4.96 3kz4K1 GLU 262 HB2 -0.09 -0.04 0.10 -0.04 2.09 2.02 3kz4K1 GLU 262 HB3 -0.05 -0.01 -0.04 -0.04 1.99 1.85 3kz4K1 GLU 262 HG2 -0.04 0.02 -0.06 -0.04 2.34 2.22 3kz4K1 GLU 262 HG3 -0.05 -0.03 -0.38 -0.04 2.34 1.84 3kz4K1 PHE 263 H 0.11 0.74 0.32 -0.55 8.34 8.95 3kz4K1 PHE 263 HA -0.08 0.28 1.00 -0.75 4.62 5.06 3kz4K1 PHE 263 HB2 -0.07 -0.10 0.28 -0.04 3.15 3.21 3kz4K1 PHE 263 HB3 -0.25 0.00 0.07 -0.04 3.06 2.84 3kz4K1 PHE 263 HD2 -0.77 0.04 -0.13 -0.04 7.28 6.38 3kz4K1 PHE 263 HE2 -0.10 0.02 -0.20 -0.04 7.38 7.05 3kz4K1 PHE 263 HZ -0.09 0.02 -0.20 -0.04 7.32 7.01 3kz4K1 LEU 264 H 0.13 0.59 0.25 -0.55 8.37 8.79 3kz4K1 LEU 264 HA 0.10 0.30 1.15 -0.75 4.35 5.15 3kz4K1 LEU 264 HB2 0.05 -0.07 -0.11 -0.04 1.64 1.47 3kz4K1 LEU 264 HB3 0.04 -0.03 -0.32 -0.04 1.64 1.29 3kz4K1 LEU 264 HG 0.01 -0.03 -0.43 -0.04 1.64 1.16 3kz4K1 LEU 264 HD13 -0.03 0.02 -0.30 -0.04 0.93 0.58 3kz4K1 LEU 264 HD23 -0.01 0.02 -0.34 -0.04 0.89 0.53 3kz4K1 LEU 265 H 0.07 0.81 0.22 -0.55 8.37 8.93 3kz4K1 LEU 265 HA 0.08 -0.04 0.86 -0.75 4.35 4.50 3kz4K1 LEU 265 HB2 0.10 0.16 -0.09 -0.04 1.64 1.77 3kz4K1 LEU 265 HB3 0.06 0.06 0.11 -0.04 1.64 1.83 3kz4K1 LEU 265 HG 0.03 0.02 -0.23 -0.04 1.64 1.42 3kz4K1 LEU 265 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 3kz4K1 LEU 265 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 3kz4K1 ASN 266 H 0.03 0.16 0.05 -0.55 8.53 8.23 3kz4K1 ASN 266 HA 0.01 0.07 0.32 -0.75 4.76 4.40 3kz4K1 ASN 266 HB2 0.01 0.14 -0.07 -0.04 2.88 2.92 3kz4K1 ASN 266 HB3 0.00 0.04 0.17 -0.04 2.79 2.96 3kz4K1 ASN 266 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 3kz4K1 ASN 266 HD22 0.01 0.05 -0.15 -0.04 7.74 7.61 3kz4K1 GLY 267 H 0.02 0.02 -0.37 -0.55 8.43 7.55 3kz4K1 GLY 267 HA2 0.00 -0.02 0.19 -0.51 4.01 3.68 3kz4K1 GLY 267 HA3 0.00 0.15 0.36 -0.51 4.01 4.01 3kz4K1 GLN 268 H 0.02 0.53 -0.53 -0.55 8.47 7.95 3kz4K1 GLN 268 HA 0.01 0.14 0.76 -0.75 4.36 4.52 3kz4K1 GLN 268 HB2 0.02 0.01 0.03 -0.04 2.15 2.17 3kz4K1 GLN 268 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 3kz4K1 GLN 268 HG2 0.01 0.16 -0.03 -0.04 2.40 2.50 3kz4K1 GLN 268 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 3kz4K1 GLN 268 HE21 -0.00 -0.03 -0.09 -0.04 6.97 6.81 3kz4K1 GLN 268 HE22 0.00 0.13 -0.12 -0.04 7.69 7.67 3kz4K1 ILE 269 H 0.01 0.17 0.13 -0.55 8.25 8.00 3kz4K1 ILE 269 HA 0.03 0.04 0.50 -0.75 4.18 3.99 3kz4K1 ILE 269 HB -0.01 -0.00 0.13 -0.04 1.89 1.97 3kz4K1 ILE 269 HG12 -0.01 -0.01 -0.07 -0.04 1.49 1.35 3kz4K1 ILE 269 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.16 3kz4K1 ILE 269 HG23 -0.01 0.02 -0.32 -0.04 0.93 0.58 3kz4K1 ILE 269 HD13 -0.02 0.00 -0.04 -0.04 0.88 0.78 3kz4K1 ILE 270 H 0.08 0.62 0.53 -0.55 8.25 8.93 3kz4K1 ILE 270 HA 0.04 0.14 0.84 -0.75 4.18 4.44 3kz4K1 ILE 270 HB 0.14 0.03 0.17 -0.04 1.89 2.19 3kz4K1 ILE 270 HG12 0.09 -0.01 0.00 -0.04 1.49 1.53 3kz4K1 ILE 270 HG13 0.10 0.14 0.04 -0.04 1.21 1.45 3kz4K1 ILE 270 HG23 0.07 -0.02 -0.00 -0.04 0.93 0.94 3kz4K1 ILE 270 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 3kz4K1 ASN 271 H 0.12 0.39 0.39 -0.55 8.53 8.89 3kz4K1 ASN 271 HA -0.08 0.23 0.94 -0.75 4.76 5.10 3kz4K1 ASN 271 HB2 0.20 -0.11 0.15 -0.04 2.88 3.07 3kz4K1 ASN 271 HB3 -0.03 0.10 0.05 -0.04 2.79 2.86 3kz4K1 ASN 271 HD21 0.02 -0.07 0.04 -0.04 7.03 6.98 3kz4K1 ASN 271 HD22 -0.07 0.04 0.14 -0.04 7.74 7.82 3kz4K1 THR 272 H -0.34 0.31 0.19 -0.55 8.28 7.89 3kz4K1 THR 272 HA -0.06 0.37 0.94 -0.75 4.39 4.88 3kz4K1 THR 272 HB -0.06 -0.00 -0.03 -0.04 4.32 4.18 3kz4K1 THR 272 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.02 3kz4K1 TYR 273 H 0.06 0.59 0.30 -0.55 8.29 8.69 3kz4K1 TYR 273 HA -0.00 0.15 0.80 -0.75 4.56 4.76 3kz4K1 TYR 273 HB2 0.04 -0.04 0.09 -0.04 3.06 3.11 3kz4K1 TYR 273 HB3 -0.03 0.02 -0.02 -0.04 2.98 2.92 3kz4K1 TYR 273 HD2 0.15 0.00 -0.08 -0.04 7.15 7.18 3kz4K1 TYR 273 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 3kz4K1 GLN 274 H 0.05 0.23 0.08 -0.55 8.47 8.28 3kz4K1 GLN 274 HA 0.00 0.31 1.05 -0.75 4.36 4.97 3kz4K1 GLN 274 HB2 -0.00 -0.04 0.15 -0.04 2.15 2.21 3kz4K1 GLN 274 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 3kz4K1 GLN 274 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.32 3kz4K1 GLN 274 HG3 0.00 0.12 0.02 -0.04 2.39 2.49 3kz4K1 GLN 274 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.80 3kz4K1 GLN 274 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.59 3kz4K1 ALA 275 H -0.08 0.50 0.06 -0.55 8.40 8.33 3kz4K1 ALA 275 HA -0.42 -0.02 0.25 -0.75 4.34 3.39 3kz4K1 ALA 275 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.32 3kz4K1 ARG 276 H -0.26 0.04 -0.50 -0.55 8.46 7.19 3kz4K1 ARG 276 HA -0.23 0.21 0.97 -0.75 4.34 4.53 3kz4K1 ARG 276 HB2 -0.01 0.04 -0.07 -0.04 1.90 1.82 3kz4K1 ARG 276 HB3 -0.07 -0.09 0.01 -0.04 1.80 1.61 3kz4K1 ARG 276 HG2 -0.10 0.03 -0.35 -0.04 1.67 1.21 3kz4K1 ARG 276 HG3 -0.05 0.05 -0.01 -0.04 1.67 1.62 3kz4K1 ARG 276 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.07 3kz4K1 ARG 276 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3kz4K1 PHE 277 H -0.16 0.20 0.11 -0.55 8.34 7.93 3kz4K1 PHE 277 HA -0.01 0.19 0.72 -0.75 4.62 4.77 3kz4K1 PHE 277 HB2 0.01 -0.03 0.10 -0.04 3.15 3.19 3kz4K1 PHE 277 HB3 0.00 0.07 0.18 -0.04 3.06 3.27 3kz4K1 PHE 277 HD2 0.01 0.04 -0.22 -0.04 7.28 7.07 3kz4K1 PHE 277 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 3kz4K1 PHE 277 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 3kz4K1 GLY 278 H 0.14 0.70 0.43 -0.55 8.43 9.16 3kz4K1 GLY 278 HA2 0.06 -0.02 0.38 -0.51 4.01 3.92 3kz4K1 GLY 278 HA3 0.04 0.17 0.99 -0.51 4.01 4.70 3kz4K1 THR 279 H -0.00 0.15 0.16 -0.55 8.28 8.04 3kz4K1 THR 279 HA -0.02 0.38 1.03 -0.75 4.39 5.01 3kz4K1 THR 279 HB -0.01 -0.02 0.16 -0.04 4.32 4.40 3kz4K1 THR 279 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 3kz4K1 ILE 280 H -0.11 0.72 0.41 -0.55 8.25 8.72 3kz4K1 ILE 280 HA -0.24 0.15 0.83 -0.75 4.18 4.16 3kz4K1 ILE 280 HB -1.26 -0.00 -0.02 -0.04 1.89 0.57 3kz4K1 ILE 280 HG12 -0.16 0.12 -0.01 -0.04 1.49 1.40 3kz4K1 ILE 280 HG13 -0.28 -0.06 -0.31 -0.04 1.21 0.52 3kz4K1 ILE 280 HG23 -0.45 0.01 -0.30 -0.04 0.93 0.15 3kz4K1 ILE 280 HD13 -0.08 0.01 -0.16 -0.04 0.88 0.61 3kz4K1 ILE 281 H -0.10 0.17 0.14 -0.55 8.25 7.92 3kz4K1 ILE 281 HA -0.09 0.35 1.03 -0.75 4.18 4.72 3kz4K1 ILE 281 HB 0.04 -0.02 0.10 -0.04 1.89 1.96 3kz4K1 ILE 281 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.29 3kz4K1 ILE 281 HG13 0.01 0.01 -0.05 -0.04 1.21 1.13 3kz4K1 ILE 281 HG23 0.01 0.00 -0.21 -0.04 0.93 0.69 3kz4K1 ILE 281 HD13 -0.01 0.03 -0.15 -0.04 0.88 0.70 3kz4K1 ALA 282 H -0.17 0.66 0.16 -0.55 8.40 8.51 3kz4K1 ALA 282 HA -0.30 0.12 0.77 -0.75 4.34 4.17 3kz4K1 ALA 282 HB3 -1.20 0.00 -0.02 -0.04 1.41 0.16 3kz4K1 ARG 283 H 0.02 0.23 0.01 -0.55 8.46 8.16 3kz4K1 ARG 283 HA 0.06 0.01 0.43 -0.75 4.34 4.08 3kz4K1 ARG 283 HB2 0.04 0.00 0.12 -0.04 1.90 2.02 3kz4K1 ARG 283 HB3 0.03 0.03 0.03 -0.04 1.80 1.86 3kz4K1 ARG 283 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 3kz4K1 ARG 283 HG3 0.06 0.06 -0.19 -0.04 1.67 1.56 3kz4K1 ARG 283 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.18 3kz4K1 ARG 283 HD3 0.03 -0.01 0.01 -0.04 3.22 3.20 3kz4K1 ASN 284 H 0.23 0.08 -0.25 -0.55 8.53 8.05 3kz4K1 ASN 284 HA 0.05 0.22 0.68 -0.75 4.76 4.95 3kz4K1 ASN 284 HB2 0.06 0.12 -0.35 -0.04 2.88 2.67 3kz4K1 ASN 284 HB3 0.08 -0.04 0.01 -0.04 2.79 2.80 3kz4K1 ASN 284 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.94 3kz4K1 ASN 284 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.68 3kz4K1 PHE 285 H -0.20 0.65 0.30 -0.55 8.34 8.54 3kz4K1 PHE 285 HA 0.07 0.12 0.59 -0.75 4.62 4.65 3kz4K1 PHE 285 HB2 0.19 0.10 0.15 -0.04 3.15 3.55 3kz4K1 PHE 285 HB3 0.18 -0.01 -0.36 -0.04 3.06 2.83 3kz4K1 PHE 285 HD2 0.12 -0.10 -0.32 -0.04 7.28 6.95 3kz4K1 PHE 285 HE2 0.12 0.03 -0.17 -0.04 7.38 7.31 3kz4K1 PHE 285 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 3kz4K1 ASP 286 H 0.17 0.60 0.50 -0.55 8.40 9.13 3kz4K1 ASP 286 HA -0.07 0.22 0.84 -0.75 4.63 4.87 3kz4K1 ASP 286 HB2 0.01 0.15 0.10 -0.04 2.71 2.93 3kz4K1 ASP 286 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.61 3kz4K1 THR 287 H 0.34 0.29 0.33 -0.55 8.28 8.69 3kz4K1 THR 287 HA 0.15 0.26 0.98 -0.75 4.39 5.02 3kz4K1 THR 287 HB 0.08 -0.15 -0.01 -0.04 4.32 4.20 3kz4K1 THR 287 HG23 -0.01 0.02 -0.20 -0.04 1.22 1.00 3kz4K1 ILE 288 H 0.05 0.72 0.38 -0.55 8.25 8.85 3kz4K1 ILE 288 HA -0.23 0.27 1.12 -0.75 4.18 4.59 3kz4K1 ILE 288 HB -0.03 -0.03 0.08 -0.04 1.89 1.87 3kz4K1 ILE 288 HG12 0.00 0.02 -0.12 -0.04 1.49 1.35 3kz4K1 ILE 288 HG13 0.41 -0.06 -0.26 -0.04 1.21 1.25 3kz4K1 ILE 288 HG23 -0.35 0.00 -0.17 -0.04 0.93 0.37 3kz4K1 ILE 288 HD13 0.41 0.00 -0.16 -0.04 0.88 1.09 3kz4K1 ARG 289 H -0.25 0.70 0.33 -0.55 8.46 8.69 3kz4K1 ARG 289 HA -0.11 0.26 1.11 -0.75 4.34 4.85 3kz4K1 ARG 289 HB2 -0.08 -0.03 -0.09 -0.04 1.90 1.65 3kz4K1 ARG 289 HB3 -0.09 -0.06 0.15 -0.04 1.80 1.76 3kz4K1 ARG 289 HG2 -0.04 0.06 -0.30 -0.04 1.67 1.34 3kz4K1 ARG 289 HG3 -0.07 -0.02 -0.10 -0.04 1.67 1.45 3kz4K1 ARG 289 HD2 -0.05 -0.03 -0.09 -0.04 3.22 3.00 3kz4K1 ARG 289 HD3 -0.05 -0.01 -0.13 -0.04 3.22 3.00 3kz4K1 LEU 290 H 0.00 0.85 0.32 -0.55 8.37 8.99 3kz4K1 LEU 290 HA 0.03 0.22 1.06 -0.75 4.35 4.91 3kz4K1 LEU 290 HB2 0.22 -0.05 0.09 -0.04 1.64 1.86 3kz4K1 LEU 290 HB3 0.14 0.02 -0.08 -0.04 1.64 1.67 3kz4K1 LEU 290 HG -0.04 -0.01 -0.21 -0.04 1.64 1.35 3kz4K1 LEU 290 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 3kz4K1 LEU 290 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.68 3kz4K1 SER 291 H 0.12 0.69 0.34 -0.55 8.46 9.06 3kz4K1 SER 291 HA 0.05 0.23 1.03 -0.75 4.49 5.04 3kz4K1 SER 291 HB2 0.04 -0.00 0.18 -0.04 3.95 4.12 3kz4K1 SER 291 HB3 -0.01 0.05 0.09 -0.04 3.93 4.03 3kz4K1 PHE 292 H -0.24 0.57 0.23 -0.55 8.34 8.35 3kz4K1 PHE 292 HA 0.08 0.25 0.45 -0.75 4.62 4.65 3kz4K1 PHE 292 HB2 0.12 -0.02 -0.07 -0.04 3.15 3.15 3kz4K1 PHE 292 HB3 0.10 0.02 -0.24 -0.04 3.06 2.90 3kz4K1 PHE 292 HD2 0.10 -0.02 -0.56 -0.04 7.28 6.76 3kz4K1 PHE 292 HE2 -0.11 0.01 -0.26 -0.04 7.38 6.98 3kz4K1 PHE 292 HZ -0.09 0.01 -0.43 -0.04 7.32 6.77 3kz4K1 GLN 293 H 0.24 0.46 0.23 -0.55 8.47 8.85 3kz4K1 GLN 293 HA 0.03 0.25 1.12 -0.75 4.36 5.01 3kz4K1 GLN 293 HB2 0.06 -0.04 -0.14 -0.04 2.15 1.98 3kz4K1 GLN 293 HB3 -0.01 0.06 -0.18 -0.04 2.02 1.85 3kz4K1 GLN 293 HG2 -0.09 -0.04 -0.22 -0.04 2.40 2.01 3kz4K1 GLN 293 HG3 -0.01 -0.05 -0.41 -0.04 2.39 1.88 3kz4K1 GLN 293 HE21 -0.02 -0.02 -0.12 -0.04 6.97 6.76 3kz4K1 GLN 293 HE22 -0.04 -0.02 -0.14 -0.04 7.69 7.45 3kz4K1 LEU 294 H 0.05 0.64 0.26 -0.55 8.37 8.78 3kz4K1 LEU 294 HA 0.15 0.15 0.76 -0.75 4.35 4.66 3kz4K1 LEU 294 HB2 0.33 0.02 -0.11 -0.04 1.64 1.84 3kz4K1 LEU 294 HB3 0.22 -0.04 0.08 -0.04 1.64 1.86 3kz4K1 LEU 294 HG 0.01 0.03 -0.62 -0.04 1.64 1.02 3kz4K1 LEU 294 HD13 0.02 0.01 -0.19 -0.04 0.93 0.74 3kz4K1 LEU 294 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.74 3kz4K1 MET 295 H 0.04 0.24 0.06 -0.55 8.47 8.26 3kz4K1 MET 295 HA -0.02 0.29 1.12 -0.75 4.52 5.16 3kz4K1 MET 295 HB2 0.01 -0.11 -0.09 -0.04 2.15 1.92 3kz4K1 MET 295 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 3kz4K1 MET 295 HG2 -0.01 0.28 -0.21 -0.04 2.63 2.64 3kz4K1 MET 295 HG3 -0.01 0.10 -0.03 -0.04 2.56 2.58 3kz4K1 MET 295 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 3kz4K1 ARG 296 H -0.05 0.77 0.20 -0.55 8.46 8.82 3kz4K1 ARG 296 HA -0.15 -0.01 0.42 -0.75 4.34 3.85 3kz4K1 ARG 296 HB2 -0.10 0.12 0.08 -0.04 1.90 1.96 3kz4K1 ARG 296 HB3 -0.05 -0.06 0.09 -0.04 1.80 1.73 3kz4K1 ARG 296 HG2 -0.06 0.08 -0.22 -0.04 1.67 1.42 3kz4K1 ARG 296 HG3 -0.18 -0.02 0.05 -0.04 1.67 1.48 3kz4K1 ARG 296 HD2 -0.05 0.04 -0.12 -0.04 3.22 3.04 3kz4K1 ARG 296 HD3 -0.02 -0.08 -0.08 -0.04 3.22 2.99 3kz4K1 PRO 297 HA 0.00 0.05 0.42 -0.51 4.44 4.40 3kz4K1 PRO 297 HB2 0.04 -0.02 -0.04 -0.04 2.28 2.22 3kz4K1 PRO 297 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 3kz4K1 PRO 297 HG2 0.05 -0.02 0.06 -0.04 2.03 2.09 3kz4K1 PRO 297 HG3 -0.01 0.03 0.12 -0.04 2.03 2.13 3kz4K1 PRO 297 HD2 -0.13 0.11 0.13 -0.04 3.68 3.75 3kz4K1 PRO 297 HD3 -0.20 0.10 0.24 -0.04 3.65 3.75 3kz4K1 PRO 298 HA 0.01 0.13 0.48 -0.51 4.44 4.55 3kz4K1 PRO 298 HB2 0.01 -0.04 0.03 -0.04 2.28 2.24 3kz4K1 PRO 298 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 3kz4K1 PRO 298 HG2 0.01 -0.05 0.10 -0.04 2.03 2.05 3kz4K1 PRO 298 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 3kz4K1 PRO 298 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 3kz4K1 PRO 298 HD3 0.00 0.27 0.19 -0.04 3.65 4.07 3kz4K1 ASN 299 H 0.02 0.16 -0.17 -0.55 8.53 7.99 3kz4K1 ASN 299 HA 0.02 0.18 0.87 -0.75 4.76 5.08 3kz4K1 ASN 299 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 3kz4K1 ASN 299 HB3 0.02 -0.02 -0.10 -0.04 2.79 2.64 3kz4K1 ASN 299 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 3kz4K1 ASN 299 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 3kz4K1 MET 300 H 0.03 0.25 0.08 -0.55 8.47 8.29 3kz4K1 MET 300 HA 0.05 0.14 1.02 -0.75 4.52 4.97 3kz4K1 MET 300 HB2 0.06 0.01 0.02 -0.04 2.15 2.20 3kz4K1 MET 300 HB3 0.07 -0.08 -0.06 -0.04 2.03 1.92 3kz4K1 MET 300 HG2 0.10 0.00 -0.22 -0.04 2.63 2.47 3kz4K1 MET 300 HG3 0.07 0.06 -0.51 -0.04 2.56 2.13 3kz4K1 MET 300 HE3 0.11 0.03 -0.02 -0.04 2.10 2.18 3kz4K1 THR 301 H 0.02 0.12 0.15 -0.55 8.28 8.03 3kz4K1 THR 301 HA 0.01 0.17 0.56 -0.75 4.39 4.38 3kz4K1 THR 301 HB 0.00 0.03 0.16 -0.04 4.32 4.47 3kz4K1 THR 301 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 3kz4K1 PRO 302 HA -0.00 0.13 0.39 -0.51 4.44 4.45 3kz4K1 PRO 302 HB2 -0.01 -0.02 0.09 -0.04 2.28 2.30 3kz4K1 PRO 302 HB3 -0.01 0.08 0.07 -0.04 2.02 2.13 3kz4K1 PRO 302 HG2 -0.00 0.05 0.10 -0.04 2.03 2.15 3kz4K1 PRO 302 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 3kz4K1 PRO 302 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 3kz4K1 PRO 302 HD3 0.00 0.17 0.26 -0.04 3.65 4.04 3kz4K1 ALA 303 H -0.02 0.10 -0.16 -0.55 8.40 7.77 3kz4K1 ALA 303 HA -0.06 0.10 0.33 -0.75 4.34 3.95 3kz4K1 ALA 303 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 3kz4K1 VAL 304 H -0.03 0.07 -0.36 -0.55 8.24 7.37 3kz4K1 VAL 304 HA -0.12 0.11 0.50 -0.75 4.13 3.86 3kz4K1 VAL 304 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 3kz4K1 VAL 304 HG13 0.19 0.03 -0.10 -0.04 0.97 1.06 3kz4K1 VAL 304 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 3kz4K1 ALA 305 H 0.00 0.59 -0.08 -0.55 8.40 8.37 3kz4K1 ALA 305 HA 0.09 0.08 0.32 -0.75 4.34 4.08 3kz4K1 ALA 305 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 3kz4K1 ALA 306 H -0.07 0.45 -0.41 -0.55 8.40 7.83 3kz4K1 ALA 306 HA -0.03 0.00 0.27 -0.75 4.34 3.83 3kz4K1 ALA 306 HB3 -0.07 0.01 0.03 -0.04 1.41 1.33 3kz4K1 LEU 307 H -0.35 0.50 -0.40 -0.55 8.37 7.58 3kz4K1 LEU 307 HA -0.35 0.03 0.63 -0.75 4.35 3.91 3kz4K1 LEU 307 HB2 -1.67 0.11 0.04 -0.04 1.64 0.08 3kz4K1 LEU 307 HB3 -0.92 -0.09 0.07 -0.04 1.64 0.65 3kz4K1 LEU 307 HG -0.44 0.20 0.16 -0.04 1.64 1.52 3kz4K1 LEU 307 HD13 -0.36 -0.04 0.02 -0.04 0.93 0.51 3kz4K1 LEU 307 HD23 -0.87 -0.03 -0.01 -0.04 0.89 -0.06 3kz4K1 PHE 308 H -0.20 0.30 -0.22 -0.55 8.34 7.67 3kz4K1 PHE 308 HA 0.08 0.19 0.93 -0.75 4.62 5.06 3kz4K1 PHE 308 HB2 0.02 -0.02 0.18 -0.04 3.15 3.28 3kz4K1 PHE 308 HB3 0.01 0.04 0.06 -0.04 3.06 3.12 3kz4K1 PHE 308 HD2 0.01 0.07 -0.06 -0.04 7.28 7.26 3kz4K1 PHE 308 HE2 0.02 -0.05 -0.09 -0.04 7.38 7.21 3kz4K1 PHE 308 HZ 0.01 -0.06 -0.11 -0.04 7.32 7.12 3kz4K1 PRO 309 HA 0.13 0.03 0.43 -0.51 4.44 4.52 3kz4K1 PRO 309 HB2 0.15 -0.10 0.08 -0.04 2.28 2.36 3kz4K1 PRO 309 HB3 0.12 0.01 0.08 -0.04 2.02 2.18 3kz4K1 PRO 309 HG2 0.46 -0.01 -0.10 -0.04 2.03 2.34 3kz4K1 PRO 309 HG3 0.23 0.14 0.08 -0.04 2.03 2.44 3kz4K1 PRO 309 HD2 0.32 0.13 0.18 -0.04 3.68 4.28 3kz4K1 PRO 309 HD3 0.15 0.17 -0.21 -0.04 3.65 3.72 3kz4K1 ASN 310 H 0.12 0.07 0.17 -0.55 8.53 8.34 3kz4K1 ASN 310 HA 0.16 0.18 0.52 -0.75 4.76 4.86 3kz4K1 ASN 310 HB2 0.08 -0.05 0.09 -0.04 2.88 2.96 3kz4K1 ASN 310 HB3 0.08 -0.02 0.08 -0.04 2.79 2.89 3kz4K1 ASN 310 HD21 0.06 0.02 0.03 -0.04 7.03 7.09 3kz4K1 ASN 310 HD22 0.06 -0.04 0.06 -0.04 7.74 7.78 3kz4K1 ALA 311 H 0.13 0.12 -0.14 -0.55 8.40 7.97 3kz4K1 ALA 311 HA 0.05 0.12 0.82 -0.75 4.34 4.58 3kz4K1 ALA 311 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 3kz4K1 GLN 312 H -0.32 0.03 0.06 -0.55 8.47 7.69 3kz4K1 GLN 312 HA -0.91 0.08 0.11 -0.75 4.36 2.89 3kz4K1 GLN 312 HB2 -0.25 -0.01 -0.04 -0.04 2.15 1.82 3kz4K1 GLN 312 HB3 -0.33 -0.05 0.06 -0.04 2.02 1.66 3kz4K1 GLN 312 HG2 -1.45 0.05 -0.03 -0.04 2.40 0.93 3kz4K1 GLN 312 HG3 -0.50 -0.01 0.04 -0.04 2.39 1.87 3kz4K1 GLN 312 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3kz4K1 GLN 312 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 3kz4K1 PRO 313 HA -0.15 -0.05 0.37 -0.51 4.44 4.10 3kz4K1 PRO 313 HB2 0.05 0.08 -0.10 -0.04 2.28 2.27 3kz4K1 PRO 313 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 3kz4K1 PRO 313 HG2 0.02 0.05 0.09 -0.04 2.03 2.16 3kz4K1 PRO 313 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 3kz4K1 PRO 313 HD2 -0.02 0.14 0.28 -0.04 3.68 4.04 3kz4K1 PRO 313 HD3 -0.03 0.02 0.21 -0.04 3.65 3.81 3kz4K1 PHE 314 H 0.09 0.18 0.13 -0.55 8.34 8.19 3kz4K1 PHE 314 HA 0.15 0.21 0.80 -0.75 4.62 5.02 3kz4K1 PHE 314 HB2 0.27 0.02 0.23 -0.04 3.15 3.63 3kz4K1 PHE 314 HB3 0.28 0.26 0.10 -0.04 3.06 3.66 3kz4K1 PHE 314 HD2 0.17 0.04 -0.08 -0.04 7.28 7.37 3kz4K1 PHE 314 HE2 0.10 0.07 -0.28 -0.04 7.38 7.24 3kz4K1 PHE 314 HZ 0.08 0.03 -0.16 -0.04 7.32 7.23 3kz4K1 GLU 315 H 0.17 0.28 0.17 -0.55 8.60 8.67 3kz4K1 GLU 315 HA -0.02 0.18 0.94 -0.75 4.29 4.64 3kz4K1 GLU 315 HB2 -0.12 0.07 0.05 -0.04 2.09 2.05 3kz4K1 GLU 315 HB3 -0.20 -0.04 0.09 -0.04 1.99 1.80 3kz4K1 GLU 315 HG2 0.06 -0.04 -0.26 -0.04 2.34 2.06 3kz4K1 GLU 315 HG3 0.07 0.16 -0.18 -0.04 2.34 2.35 3kz4K1 HIS 316 H 0.03 0.27 0.13 -0.55 8.41 8.30 3kz4K1 HIS 316 HA -0.37 0.22 0.84 -0.75 4.63 4.57 3kz4K1 HIS 316 HB2 -0.20 0.17 0.21 -0.04 3.26 3.40 3kz4K1 HIS 316 HB3 -0.16 -0.04 0.01 -0.04 3.20 2.96 3kz4K1 HIS 316 HD2 -0.11 0.10 0.08 -0.04 6.97 6.98 3kz4K1 HIS 316 HE1 -0.09 -0.05 -0.03 -0.04 7.75 7.54 3kz4K1 HIS 317 H -0.43 0.70 0.09 -0.55 8.41 8.22 3kz4K1 HIS 317 HA 0.01 0.18 0.88 -0.75 4.63 4.95 3kz4K1 HIS 317 HB2 -0.29 -0.07 -0.18 -0.04 3.26 2.69 3kz4K1 HIS 317 HB3 -0.21 -0.07 -0.15 -0.04 3.20 2.73 3kz4K1 HIS 317 HD2 -0.27 0.11 -0.45 -0.04 6.97 6.32 3kz4K1 HIS 317 HE1 -0.31 0.06 -0.08 -0.04 7.75 7.38 3kz4K1 ALA 318 H 0.23 0.27 0.14 -0.55 8.40 8.50 3kz4K1 ALA 318 HA 0.17 0.18 0.47 -0.75 4.34 4.40 3kz4K1 ALA 318 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 3kz4K1 THR 319 H 0.13 0.55 0.44 -0.55 8.28 8.85 3kz4K1 THR 319 HA 0.21 0.26 1.09 -0.75 4.39 5.20 3kz4K1 THR 319 HB 0.11 -0.04 -0.00 -0.04 4.32 4.35 3kz4K1 THR 319 HG23 0.25 0.02 -0.17 -0.04 1.22 1.28 3kz4K1 VAL 320 H 0.09 0.69 0.39 -0.55 8.24 8.86 3kz4K1 VAL 320 HA 0.07 0.27 0.86 -0.75 4.13 4.58 3kz4K1 VAL 320 HB 0.20 -0.06 0.03 -0.04 2.12 2.25 3kz4K1 VAL 320 HG13 0.14 0.06 -0.23 -0.04 0.97 0.90 3kz4K1 VAL 320 HG23 0.37 -0.00 -0.22 -0.04 0.95 1.06 3kz4K1 GLY 321 H -0.05 0.23 0.26 -0.55 8.43 8.33 3kz4K1 GLY 321 HA2 -0.36 0.21 0.77 -0.51 4.01 4.12 3kz4K1 GLY 321 HA3 -0.08 -0.03 0.35 -0.51 4.01 3.75 3kz4K1 LEU 322 H -0.24 0.61 0.27 -0.55 8.37 8.47 3kz4K1 LEU 322 HA -0.13 0.20 0.85 -0.75 4.35 4.51 3kz4K1 LEU 322 HB2 -0.26 -0.06 -0.08 -0.04 1.64 1.20 3kz4K1 LEU 322 HB3 -0.05 0.05 -0.08 -0.04 1.64 1.51 3kz4K1 LEU 322 HG -0.59 -0.07 -0.50 -0.04 1.64 0.44 3kz4K1 LEU 322 HD13 -0.06 0.00 -0.23 -0.04 0.93 0.60 3kz4K1 LEU 322 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 3kz4K1 THR 323 H -0.02 0.68 0.32 -0.55 8.28 8.71 3kz4K1 THR 323 HA 0.02 0.22 1.06 -0.75 4.39 4.93 3kz4K1 THR 323 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 3kz4K1 THR 323 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 3kz4K1 LEU 324 H 0.07 0.70 0.37 -0.55 8.37 8.96 3kz4K1 LEU 324 HA 0.09 0.34 1.11 -0.75 4.35 5.14 3kz4K1 LEU 324 HB2 0.08 -0.03 -0.12 -0.04 1.64 1.53 3kz4K1 LEU 324 HB3 0.10 -0.05 0.10 -0.04 1.64 1.75 3kz4K1 LEU 324 HG 0.16 0.06 -0.08 -0.04 1.64 1.75 3kz4K1 LEU 324 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.83 3kz4K1 LEU 324 HD23 0.25 -0.01 -0.34 -0.04 0.89 0.75 3kz4K1 ARG 325 H 0.10 0.70 0.37 -0.55 8.46 9.08 3kz4K1 ARG 325 HA 0.15 0.32 1.07 -0.75 4.34 5.13 3kz4K1 ARG 325 HB2 0.07 -0.07 0.12 -0.04 1.90 1.98 3kz4K1 ARG 325 HB3 0.08 0.03 -0.04 -0.04 1.80 1.83 3kz4K1 ARG 325 HG2 0.09 0.08 -0.17 -0.04 1.67 1.63 3kz4K1 ARG 325 HG3 0.07 -0.02 -0.27 -0.04 1.67 1.40 3kz4K1 ARG 325 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 3kz4K1 ARG 325 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.14 3kz4K1 ILE 326 H 0.15 0.70 0.25 -0.55 8.25 8.80 3kz4K1 ILE 326 HA 0.11 0.10 0.78 -0.75 4.18 4.41 3kz4K1 ILE 326 HB 0.06 -0.01 0.19 -0.04 1.89 2.10 3kz4K1 ILE 326 HG12 0.25 -0.02 -0.12 -0.04 1.49 1.56 3kz4K1 ILE 326 HG13 0.27 0.05 -0.07 -0.04 1.21 1.41 3kz4K1 ILE 326 HG23 0.09 -0.02 -0.18 -0.04 0.93 0.77 3kz4K1 ILE 326 HD13 0.20 -0.01 -0.11 -0.04 0.88 0.92 3kz4K1 GLU 327 H 0.07 0.51 0.42 -0.55 8.60 9.06 3kz4K1 GLU 327 HA 0.07 0.01 0.59 -0.75 4.29 4.20 3kz4K1 GLU 327 HB2 0.09 0.05 0.16 -0.04 2.09 2.35 3kz4K1 GLU 327 HB3 0.15 -0.05 0.07 -0.04 1.99 2.11 3kz4K1 GLU 327 HG2 0.07 0.07 0.08 -0.04 2.34 2.51 3kz4K1 GLU 327 HG3 0.07 -0.02 -0.03 -0.04 2.34 2.31 3kz4K1 SER 328 H 0.09 0.38 0.31 -0.55 8.46 8.69 3kz4K1 SER 328 HA 0.14 0.33 0.86 -0.75 4.49 5.07 3kz4K1 SER 328 HB2 0.13 0.05 0.18 -0.04 3.95 4.26 3kz4K1 SER 328 HB3 0.15 -0.02 -0.00 -0.04 3.93 4.02 3kz4K1 ALA 329 H 0.17 0.44 0.37 -0.55 8.40 8.83 3kz4K1 ALA 329 HA 0.08 0.31 0.41 -0.75 4.34 4.39 3kz4K1 ALA 329 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 3kz4K1 VAL 330 H 0.06 0.73 0.26 -0.55 8.24 8.74 3kz4K1 VAL 330 HA 0.32 0.30 1.03 -0.75 4.13 5.03 3kz4K1 VAL 330 HB 0.08 -0.07 0.02 -0.04 2.12 2.11 3kz4K1 VAL 330 HG13 0.15 0.02 -0.04 -0.04 0.97 1.06 3kz4K1 VAL 330 HG23 0.11 0.04 -0.05 -0.04 0.95 1.02 3kz4K1 CYS 331 H 0.35 0.26 0.15 -0.55 8.50 8.71 3kz4K1 CYS 331 HA -0.04 0.23 0.84 -0.75 4.58 4.85 3kz4K1 CYS 331 HB2 -0.32 -0.02 -0.15 -0.04 2.97 2.44 3kz4K1 CYS 331 HB3 -0.26 0.12 -0.02 -0.04 2.97 2.77 3kz4K1 GLU 332 H 0.01 0.23 0.11 -0.55 8.60 8.40 3kz4K1 GLU 332 HA 0.18 0.04 0.54 -0.75 4.29 4.30 3kz4K1 GLU 332 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 3kz4K1 GLU 332 HB3 0.01 0.05 -0.03 -0.04 1.99 1.97 3kz4K1 GLU 332 HG2 0.05 0.02 0.09 -0.04 2.34 2.44 3kz4K1 GLU 332 HG3 0.07 -0.01 -0.06 -0.04 2.34 2.29 3kz4K1 SER 333 H -0.04 0.05 -0.21 -0.55 8.46 7.71 3kz4K1 SER 333 HA -0.08 0.17 0.81 -0.75 4.49 4.63 3kz4K1 SER 333 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.88 3kz4K1 SER 333 HB3 -0.01 0.10 0.01 -0.04 3.93 4.00 3kz4K1 VAL 334 H -0.11 0.11 0.07 -0.55 8.24 7.76 3kz4K1 VAL 334 HA -0.24 0.04 0.39 -0.75 4.13 3.57 3kz4K1 VAL 334 HB 0.29 -0.01 -0.02 -0.04 2.12 2.35 3kz4K1 VAL 334 HG13 -0.03 0.01 -0.00 -0.04 0.97 0.91 3kz4K1 VAL 334 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.70 3kz4K1 LEU 335 H 0.41 0.24 0.17 -0.55 8.37 8.64 3kz4K1 LEU 335 HA 0.34 0.16 0.49 -0.75 4.35 4.59 3kz4K1 LEU 335 HB2 -0.18 -0.09 -0.13 -0.04 1.64 1.20 3kz4K1 LEU 335 HB3 0.05 0.07 0.03 -0.04 1.64 1.75 3kz4K1 LEU 335 HG -0.07 0.12 -0.45 -0.04 1.64 1.20 3kz4K1 LEU 335 HD13 -0.33 -0.03 -0.21 -0.04 0.93 0.32 3kz4K1 LEU 335 HD23 0.20 0.05 -0.03 -0.04 0.89 1.07 3kz4K1 ALA 336 H -0.78 0.22 0.14 -0.55 8.40 7.44 3kz4K1 ALA 336 HA -0.24 0.01 0.69 -0.75 4.34 4.05 3kz4K1 ALA 336 HB3 -1.22 0.04 0.12 -0.04 1.41 0.31 3kz4K1 ASP 337 H -0.12 0.20 0.21 -0.55 8.40 8.14 3kz4K1 ASP 337 HA -0.05 0.17 0.45 -0.75 4.63 4.45 3kz4K1 ASP 337 HB2 0.13 0.20 -0.09 -0.04 2.71 2.91 3kz4K1 ASP 337 HB3 0.35 0.05 -0.22 -0.04 2.70 2.84 3kz4K1 ALA 338 H -0.03 0.65 0.17 -0.55 8.40 8.64 3kz4K1 ALA 338 HA -0.05 0.15 0.64 -0.75 4.34 4.32 3kz4K1 ALA 338 HB3 -0.11 0.02 0.11 -0.04 1.41 1.39 3kz4K1 SER 339 H 0.02 -0.12 -0.18 -0.55 8.46 7.63 3kz4K1 SER 339 HA 0.02 0.31 1.09 -0.75 4.49 5.15 3kz4K1 SER 339 HB2 0.06 -0.09 0.08 -0.04 3.95 3.95 3kz4K1 SER 339 HB3 0.03 0.03 -0.01 -0.04 3.93 3.94 3kz4K1 GLU 340 H -0.03 -0.06 0.08 -0.55 8.60 8.05 3kz4K1 GLU 340 HA -0.08 0.15 0.69 -0.75 4.29 4.29 3kz4K1 GLU 340 HB2 -0.08 -0.02 0.17 -0.04 2.09 2.12 3kz4K1 GLU 340 HB3 -0.15 -0.12 0.10 -0.04 1.99 1.78 3kz4K1 GLU 340 HG2 -0.06 0.05 0.07 -0.04 2.34 2.36 3kz4K1 GLU 340 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 3kz4K1 THR 341 H -0.14 0.19 0.18 -0.55 8.28 7.96 3kz4K1 THR 341 HA -0.13 0.22 0.73 -0.75 4.39 4.46 3kz4K1 THR 341 HB -0.10 -0.01 0.13 -0.04 4.32 4.30 3kz4K1 THR 341 HG23 -0.07 0.05 -0.02 -0.04 1.22 1.14 3kz4K1 MET 342 H -0.32 0.08 -0.16 -0.55 8.47 7.52 3kz4K1 MET 342 HA -0.34 0.10 0.37 -0.75 4.52 3.90 3kz4K1 MET 342 HB2 -0.76 -0.04 0.09 -0.04 2.15 1.40 3kz4K1 MET 342 HB3 -1.86 0.08 -0.07 -0.04 2.03 0.14 3kz4K1 MET 342 HG2 -0.40 0.04 0.03 -0.04 2.63 2.26 3kz4K1 MET 342 HG3 -0.34 0.06 0.08 -0.04 2.56 2.31 3kz4K1 MET 342 HE3 -0.35 0.00 0.03 -0.04 2.10 1.74 3kz4K1 LEU 343 H -0.57 0.13 -0.10 -0.55 8.37 7.28 3kz4K1 LEU 343 HA -0.00 0.11 0.40 -0.75 4.35 4.11 3kz4K1 LEU 343 HB2 -0.10 -0.00 0.08 -0.04 1.64 1.57 3kz4K1 LEU 343 HB3 -0.22 -0.01 0.09 -0.04 1.64 1.45 3kz4K1 LEU 343 HG -0.02 0.03 -0.23 -0.04 1.64 1.37 3kz4K1 LEU 343 HD13 0.22 0.04 0.04 -0.04 0.93 1.19 3kz4K1 LEU 343 HD23 -0.22 0.00 0.01 -0.04 0.89 0.64 3kz4K1 ALA 344 H -0.17 0.08 -0.29 -0.55 8.40 7.47 3kz4K1 ALA 344 HA -0.05 0.06 0.37 -0.75 4.34 3.96 3kz4K1 ALA 344 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 3kz4K1 ASN 345 H -0.13 0.55 -0.13 -0.55 8.53 8.28 3kz4K1 ASN 345 HA -0.04 0.02 0.43 -0.75 4.76 4.41 3kz4K1 ASN 345 HB2 -0.11 0.06 0.17 -0.04 2.88 2.96 3kz4K1 ASN 345 HB3 -0.04 -0.01 -0.03 -0.04 2.79 2.66 3kz4K1 ASN 345 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.89 3kz4K1 ASN 345 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 3kz4K1 VAL 346 H -0.04 0.56 0.01 -0.55 8.24 8.22 3kz4K1 VAL 346 HA 0.05 0.06 0.46 -0.75 4.13 3.94 3kz4K1 VAL 346 HB 0.08 0.04 0.14 -0.04 2.12 2.34 3kz4K1 VAL 346 HG13 0.05 0.02 -0.12 -0.04 0.97 0.87 3kz4K1 VAL 346 HG23 0.16 0.02 -0.03 -0.04 0.95 1.06 3kz4K1 THR 347 H 0.00 0.65 -0.06 -0.55 8.28 8.32 3kz4K1 THR 347 HA 0.02 0.02 0.32 -0.75 4.39 4.00 3kz4K1 THR 347 HB -0.00 0.01 0.11 -0.04 4.32 4.39 3kz4K1 THR 347 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.11 3kz4K1 SER 348 H -0.01 0.55 -0.25 -0.55 8.46 8.21 3kz4K1 SER 348 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 3kz4K1 SER 348 HB2 -0.01 0.08 0.20 -0.04 3.95 4.18 3kz4K1 SER 348 HB3 -0.02 -0.08 0.02 -0.04 3.93 3.80 3kz4K1 VAL 349 H 0.03 0.62 -0.07 -0.55 8.24 8.27 3kz4K1 VAL 349 HA 0.08 -0.01 0.44 -0.75 4.13 3.89 3kz4K1 VAL 349 HB 0.08 0.12 0.18 -0.04 2.12 2.47 3kz4K1 VAL 349 HG13 0.22 -0.02 -0.08 -0.04 0.97 1.05 3kz4K1 VAL 349 HG23 0.07 0.01 0.04 -0.04 0.95 1.04 3kz4K1 ARG 350 H 0.07 0.53 -0.15 -0.55 8.46 8.35 3kz4K1 ARG 350 HA 0.12 0.01 0.29 -0.75 4.34 4.01 3kz4K1 ARG 350 HB2 0.06 0.10 0.12 -0.04 1.90 2.14 3kz4K1 ARG 350 HB3 0.08 -0.04 -0.03 -0.04 1.80 1.76 3kz4K1 ARG 350 HG2 0.10 -0.03 0.05 -0.04 1.67 1.75 3kz4K1 ARG 350 HG3 0.09 0.12 0.11 -0.04 1.67 1.94 3kz4K1 ARG 350 HD2 0.05 -0.04 -0.12 -0.04 3.22 3.07 3kz4K1 ARG 350 HD3 0.10 -0.08 -0.05 -0.04 3.22 3.15 3kz4K1 GLN 351 H 0.03 0.53 -0.16 -0.55 8.47 8.32 3kz4K1 GLN 351 HA 0.02 0.01 0.47 -0.75 4.36 4.10 3kz4K1 GLN 351 HB2 -0.01 0.08 0.16 -0.04 2.15 2.33 3kz4K1 GLN 351 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.88 3kz4K1 GLN 351 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 3kz4K1 GLN 351 HG3 0.02 0.17 0.05 -0.04 2.39 2.59 3kz4K1 GLN 351 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.84 3kz4K1 GLN 351 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 3kz4K1 GLU 352 H -0.06 0.66 -0.02 -0.55 8.60 8.63 3kz4K1 GLU 352 HA -0.15 -0.02 0.44 -0.75 4.29 3.81 3kz4K1 GLU 352 HB2 -0.18 -0.00 0.14 -0.04 2.09 2.01 3kz4K1 GLU 352 HB3 -0.40 0.09 0.15 -0.04 1.99 1.80 3kz4K1 GLU 352 HG2 -0.74 0.02 -0.15 -0.04 2.34 1.43 3kz4K1 GLU 352 HG3 -0.26 -0.06 0.06 -0.04 2.34 2.04 3kz4K1 TYR 353 H -0.00 0.49 -0.24 -0.55 8.29 7.99 3kz4K1 TYR 353 HA 0.02 0.19 0.77 -0.75 4.56 4.78 3kz4K1 TYR 353 HB2 0.03 0.08 0.01 -0.04 3.06 3.14 3kz4K1 TYR 353 HB3 0.03 -0.08 -0.02 -0.04 2.98 2.87 3kz4K1 TYR 353 HD2 0.02 0.18 -0.01 -0.04 7.15 7.29 3kz4K1 TYR 353 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.78 3kz4K1 ALA 354 H 0.03 0.41 -0.57 -0.55 8.40 7.72 3kz4K1 ALA 354 HA 0.04 0.06 0.31 -0.75 4.34 3.99 3kz4K1 ALA 354 HB3 0.04 -0.02 0.01 -0.04 1.41 1.41 3kz4K1 ILE 355 H 0.09 0.55 -0.12 -0.55 8.25 8.23 3kz4K1 ILE 355 HA 0.07 0.05 0.41 -0.75 4.18 3.96 3kz4K1 ILE 355 HB 0.09 -0.07 0.09 -0.04 1.89 1.95 3kz4K1 ILE 355 HG12 0.15 0.02 -0.07 -0.04 1.49 1.55 3kz4K1 ILE 355 HG13 0.11 -0.04 -0.04 -0.04 1.21 1.20 3kz4K1 ILE 355 HG23 0.08 0.04 -0.10 -0.04 0.93 0.90 3kz4K1 ILE 355 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.83 3kz4K1 PRO 356 HA 0.04 -0.01 0.43 -0.51 4.44 4.39 3kz4K1 PRO 356 HB2 0.04 0.07 -0.05 -0.04 2.28 2.30 3kz4K1 PRO 356 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 3kz4K1 PRO 356 HG2 0.04 -0.03 0.09 -0.04 2.03 2.08 3kz4K1 PRO 356 HG3 0.04 0.05 0.14 -0.04 2.03 2.23 3kz4K1 PRO 356 HD2 0.05 0.07 0.11 -0.04 3.68 3.87 3kz4K1 PRO 356 HD3 0.05 0.15 0.24 -0.04 3.65 4.05 3kz4K1 VAL 357 H 0.04 0.03 0.16 -0.55 8.24 7.92 3kz4K1 VAL 357 HA 0.07 0.01 0.37 -0.75 4.13 3.83 3kz4K1 VAL 357 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 3kz4K1 VAL 357 HG13 0.05 0.06 -0.04 -0.04 0.97 1.00 3kz4K1 VAL 357 HG23 0.04 -0.03 0.11 -0.04 0.95 1.03 3kz4K1 GLY 358 H 0.08 0.07 0.13 -0.55 8.43 8.16 3kz4K1 GLY 358 HA2 0.03 0.21 0.81 -0.51 4.01 4.56 3kz4K1 GLY 358 HA3 0.04 -0.00 0.35 -0.51 4.01 3.89 3kz4K1 PRO 359 HA -0.00 0.18 0.50 -0.51 4.44 4.60 3kz4K1 PRO 359 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.18 3kz4K1 PRO 359 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 3kz4K1 PRO 359 HG2 -0.05 -0.03 -0.15 -0.04 2.03 1.76 3kz4K1 PRO 359 HG3 -0.02 0.05 0.00 -0.04 2.03 2.02 3kz4K1 PRO 359 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 3kz4K1 PRO 359 HD3 0.00 0.17 0.16 -0.04 3.65 3.95 3kz4K1 VAL 360 H -0.09 0.02 -0.22 -0.55 8.24 7.40 3kz4K1 VAL 360 HA -0.12 0.22 0.89 -0.75 4.13 4.38 3kz4K1 VAL 360 HB -0.53 -0.03 0.05 -0.04 2.12 1.57 3kz4K1 VAL 360 HG13 -0.51 0.01 -0.24 -0.04 0.97 0.19 3kz4K1 VAL 360 HG23 -0.16 -0.01 -0.23 -0.04 0.95 0.50 3kz4K1 PHE 361 H -0.09 -0.00 -0.02 -0.55 8.34 7.67 3kz4K1 PHE 361 HA 0.03 0.18 0.56 -0.75 4.62 4.63 3kz4K1 PHE 361 HB2 0.05 -0.04 0.03 -0.04 3.15 3.16 3kz4K1 PHE 361 HB3 0.05 0.05 -0.00 -0.04 3.06 3.12 3kz4K1 PHE 361 HD2 0.05 0.06 -0.06 -0.04 7.28 7.29 3kz4K1 PHE 361 HE2 0.06 0.09 -0.08 -0.04 7.38 7.41 3kz4K1 PHE 361 HZ 0.04 -0.04 -0.45 -0.04 7.32 6.83 3kz4K1 PRO 362 HA 0.07 0.16 0.40 -0.51 4.44 4.56 3kz4K1 PRO 362 HB2 0.05 0.04 0.02 -0.04 2.28 2.34 3kz4K1 PRO 362 HB3 0.04 0.06 0.04 -0.04 2.02 2.12 3kz4K1 PRO 362 HG2 0.07 -0.16 -0.10 -0.04 2.03 1.79 3kz4K1 PRO 362 HG3 0.02 0.06 -0.08 -0.04 2.03 1.99 3kz4K1 PRO 362 HD2 0.26 0.03 0.13 -0.04 3.68 4.06 3kz4K1 PRO 362 HD3 0.13 0.23 0.09 -0.04 3.65 4.07 3kz4K1 PRO 363 HA 0.06 0.04 0.49 -0.51 4.44 4.52 3kz4K1 PRO 363 HB2 0.04 -0.01 0.10 -0.04 2.28 2.36 3kz4K1 PRO 363 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 3kz4K1 PRO 363 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 3kz4K1 PRO 363 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 3kz4K1 PRO 363 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 3kz4K1 PRO 363 HD3 0.05 0.19 0.19 -0.04 3.65 4.05 3kz4K1 GLY 364 H 0.06 0.19 0.16 -0.55 8.43 8.30 3kz4K1 GLY 364 HA2 0.04 0.08 0.28 -0.51 4.01 3.91 3kz4K1 GLY 364 HA3 0.04 0.04 0.31 -0.51 4.01 3.89 3kz4K1 MET 365 H 0.07 0.46 -0.32 -0.55 8.47 8.14 3kz4K1 MET 365 HA 0.01 0.05 0.18 -0.75 4.52 4.01 3kz4K1 MET 365 HB2 0.03 0.20 0.10 -0.04 2.15 2.45 3kz4K1 MET 365 HB3 -0.00 -0.08 0.16 -0.04 2.03 2.06 3kz4K1 MET 365 HG2 0.02 -0.03 -0.25 -0.04 2.63 2.33 3kz4K1 MET 365 HG3 -0.03 -0.02 -0.15 -0.04 2.56 2.32 3kz4K1 MET 365 HE3 -0.59 -0.02 -0.06 -0.04 2.10 1.39 3kz4K1 ASN 366 H 0.06 0.37 -0.47 -0.55 8.53 7.94 3kz4K1 ASN 366 HA 0.10 0.04 0.29 -0.75 4.76 4.44 3kz4K1 ASN 366 HB2 0.05 0.21 0.06 -0.04 2.88 3.16 3kz4K1 ASN 366 HB3 0.04 -0.05 0.07 -0.04 2.79 2.81 3kz4K1 ASN 366 HD21 0.05 -0.03 0.01 -0.04 7.03 7.03 3kz4K1 ASN 366 HD22 0.06 0.12 0.02 -0.04 7.74 7.90 3kz4K1 TRP 367 H 0.26 0.16 0.20 -0.55 7.97 8.05 3kz4K1 TRP 367 HA -0.03 0.13 0.24 -0.75 4.62 4.20 3kz4K1 TRP 367 HB2 0.00 0.07 0.14 -0.04 3.23 3.40 3kz4K1 TRP 367 HB3 0.01 -0.05 0.12 -0.04 3.23 3.27 3kz4K1 TRP 367 HD1 0.02 -0.03 -0.14 -0.04 7.22 7.03 3kz4K1 TRP 367 HE1 -0.05 0.45 -0.02 -0.04 10.20 10.54 3kz4K1 TRP 367 HE3 -0.04 0.09 -0.02 -0.04 7.59 7.58 3kz4K1 TRP 367 HZ2 -0.15 0.18 0.11 -0.04 7.44 7.54 3kz4K1 TRP 367 HZ3 -0.14 0.04 -0.09 -0.04 7.13 6.90 3kz4K1 TRP 367 HH2 -0.25 0.10 -0.04 -0.04 7.19 6.96 3kz4K1 THR 368 H 0.12 0.10 -0.03 -0.55 8.28 7.93 3kz4K1 THR 368 HA -0.12 0.07 0.46 -0.75 4.39 4.05 3kz4K1 THR 368 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 3kz4K1 THR 368 HG23 0.08 0.04 -0.08 -0.04 1.22 1.23 3kz4K1 ASP 369 H -0.03 0.06 -0.30 -0.55 8.40 7.58 3kz4K1 ASP 369 HA -0.04 0.05 0.30 -0.75 4.63 4.18 3kz4K1 ASP 369 HB2 -0.01 0.09 0.07 -0.04 2.71 2.82 3kz4K1 ASP 369 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 3kz4K1 LEU 370 H -0.20 0.50 -0.21 -0.55 8.37 7.92 3kz4K1 LEU 370 HA -0.12 0.06 0.30 -0.75 4.35 3.83 3kz4K1 LEU 370 HB2 -0.17 0.16 -0.05 -0.04 1.64 1.55 3kz4K1 LEU 370 HB3 -0.80 -0.01 0.01 -0.04 1.64 0.81 3kz4K1 LEU 370 HG 0.09 -0.01 -0.02 -0.04 1.64 1.66 3kz4K1 LEU 370 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3kz4K1 LEU 370 HD23 -0.19 -0.01 -0.16 -0.04 0.89 0.49 3kz4K1 ILE 371 H -0.95 0.62 -0.01 -0.55 8.25 7.36 3kz4K1 ILE 371 HA -0.70 0.01 0.37 -0.75 4.18 3.11 3kz4K1 ILE 371 HB -1.61 -0.06 0.06 -0.04 1.89 0.25 3kz4K1 ILE 371 HG12 -0.11 0.07 -0.04 -0.04 1.49 1.37 3kz4K1 ILE 371 HG13 -0.16 0.00 0.03 -0.04 1.21 1.04 3kz4K1 ILE 371 HG23 -0.37 0.03 -0.12 -0.04 0.93 0.42 3kz4K1 ILE 371 HD13 -0.25 -0.03 0.05 -0.04 0.88 0.60 3kz4K1 THR 372 H -0.22 0.46 -0.29 -0.55 8.28 7.68 3kz4K1 THR 372 HA -0.05 0.01 0.46 -0.75 4.39 4.06 3kz4K1 THR 372 HB -0.05 0.08 0.12 -0.04 4.32 4.43 3kz4K1 THR 372 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.06 3kz4K1 ASN 373 H -0.07 0.47 -0.26 -0.55 8.53 8.13 3kz4K1 ASN 373 HA 0.00 0.13 0.80 -0.75 4.76 4.94 3kz4K1 ASN 373 HB2 -0.01 0.08 0.20 -0.04 2.88 3.11 3kz4K1 ASN 373 HB3 0.00 -0.09 0.18 -0.04 2.79 2.84 3kz4K1 ASN 373 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.90 3kz4K1 ASN 373 HD22 -0.01 0.03 0.00 -0.04 7.74 7.73 3kz4K1 TYR 374 H 0.09 0.28 -0.28 -0.55 8.29 7.82 3kz4K1 TYR 374 HA -0.08 0.10 0.54 -0.75 4.56 4.36 3kz4K1 TYR 374 HB2 -0.14 0.15 0.14 -0.04 3.06 3.17 3kz4K1 TYR 374 HB3 -0.08 -0.02 0.21 -0.04 2.98 3.06 3kz4K1 TYR 374 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.02 3kz4K1 TYR 374 HE2 0.00 -0.01 -0.19 -0.04 6.85 6.62 3kz4K1 SER 375 H 0.06 0.43 0.17 -0.55 8.46 8.57 3kz4K1 SER 375 HA -0.05 0.16 0.43 -0.75 4.49 4.27 3kz4K1 SER 375 HB2 -0.03 -0.02 0.17 -0.04 3.95 4.03 3kz4K1 SER 375 HB3 -0.01 0.12 0.11 -0.04 3.93 4.12 3kz4K1 PRO 376 HA -0.15 0.10 0.46 -0.51 4.44 4.34 3kz4K1 PRO 376 HB2 -0.06 0.01 0.17 -0.04 2.28 2.35 3kz4K1 PRO 376 HB3 -0.08 0.05 0.14 -0.04 2.02 2.09 3kz4K1 PRO 376 HG2 -0.06 0.05 0.13 -0.04 2.03 2.11 3kz4K1 PRO 376 HG3 -0.09 0.09 0.12 -0.04 2.03 2.10 3kz4K1 PRO 376 HD2 -0.05 0.08 0.26 -0.04 3.68 3.92 3kz4K1 PRO 376 HD3 -0.07 0.20 0.24 -0.04 3.65 3.97 3kz4K1 SER 377 H -0.06 0.15 -0.09 -0.55 8.46 7.91 3kz4K1 SER 377 HA -0.05 0.06 0.34 -0.75 4.49 4.08 3kz4K1 SER 377 HB2 -0.05 0.07 0.17 -0.04 3.95 4.09 3kz4K1 SER 377 HB3 -0.06 -0.02 0.09 -0.04 3.93 3.90 3kz4K1 ARG 378 H -0.02 0.09 -0.24 -0.55 8.46 7.73 3kz4K1 ARG 378 HA -0.08 0.03 0.39 -0.75 4.34 3.93 3kz4K1 ARG 378 HB2 0.24 0.09 0.07 -0.04 1.90 2.26 3kz4K1 ARG 378 HB3 0.30 -0.02 0.03 -0.04 1.80 2.07 3kz4K1 ARG 378 HG2 -0.02 -0.13 0.05 -0.04 1.67 1.53 3kz4K1 ARG 378 HG3 0.06 -0.05 0.19 -0.04 1.67 1.84 3kz4K1 ARG 378 HD2 0.20 -0.14 -0.02 -0.04 3.22 3.21 3kz4K1 ARG 378 HD3 0.02 0.39 0.09 -0.04 3.22 3.68 3kz4K1 GLU 379 H -0.08 0.56 -0.26 -0.55 8.60 8.27 3kz4K1 GLU 379 HA 0.18 0.01 0.34 -0.75 4.29 4.06 3kz4K1 GLU 379 HB2 -0.86 0.07 0.02 -0.04 2.09 1.28 3kz4K1 GLU 379 HB3 -0.26 0.09 0.13 -0.04 1.99 1.91 3kz4K1 GLU 379 HG2 -0.10 -0.01 -0.27 -0.04 2.34 1.91 3kz4K1 GLU 379 HG3 -0.10 -0.08 0.05 -0.04 2.34 2.17 3kz4K1 ASP 380 H -0.04 0.66 -0.02 -0.55 8.40 8.45 3kz4K1 ASP 380 HA 0.00 -0.00 0.48 -0.75 4.63 4.36 3kz4K1 ASP 380 HB2 -0.02 0.07 0.05 -0.04 2.71 2.77 3kz4K1 ASP 380 HB3 0.01 -0.04 -0.06 -0.04 2.70 2.56 3kz4K1 ASN 381 H 0.01 0.56 -0.14 -0.55 8.53 8.42 3kz4K1 ASN 381 HA 0.10 0.20 0.50 -0.75 4.76 4.81 3kz4K1 ASN 381 HB2 -0.20 0.08 0.17 -0.04 2.88 2.89 3kz4K1 ASN 381 HB3 -0.10 -0.07 0.00 -0.04 2.79 2.58 3kz4K1 ASN 381 HD21 -0.11 0.02 0.18 -0.04 7.03 7.08 3kz4K1 ASN 381 HD22 -0.15 0.40 0.07 -0.04 7.74 8.02 3kz4K1 LEU 382 H 0.25 0.72 -0.12 -0.55 8.37 8.67 3kz4K1 LEU 382 HA 0.11 -0.01 0.33 -0.75 4.35 4.02 3kz4K1 LEU 382 HB2 0.23 0.35 0.16 -0.04 1.64 2.34 3kz4K1 LEU 382 HB3 -0.13 -0.04 -0.05 -0.04 1.64 1.39 3kz4K1 LEU 382 HG 0.06 0.04 -0.07 -0.04 1.64 1.63 3kz4K1 LEU 382 HD13 -0.25 -0.02 -0.18 -0.04 0.93 0.44 3kz4K1 LEU 382 HD23 -0.54 -0.03 -0.04 -0.04 0.89 0.24 3kz4K1 GLN 383 H 0.08 0.72 -0.15 -0.55 8.47 8.57 3kz4K1 GLN 383 HA 0.15 -0.08 0.40 -0.75 4.36 4.08 3kz4K1 GLN 383 HB2 0.07 -0.02 0.15 -0.04 2.15 2.31 3kz4K1 GLN 383 HB3 0.11 0.15 0.16 -0.04 2.02 2.41 3kz4K1 GLN 383 HG2 0.33 0.00 -0.18 -0.04 2.40 2.52 3kz4K1 GLN 383 HG3 0.29 -0.11 0.05 -0.04 2.39 2.58 3kz4K1 GLN 383 HE21 0.03 0.06 -0.03 -0.04 6.97 6.99 3kz4K1 GLN 383 HE22 0.24 -0.05 -0.06 -0.04 7.69 7.77 3kz4K1 ARG 384 H 0.21 0.62 -0.14 -0.55 8.46 8.61 3kz4K1 ARG 384 HA 0.40 -0.05 0.44 -0.75 4.34 4.38 3kz4K1 ARG 384 HB2 0.28 0.10 0.20 -0.04 1.90 2.44 3kz4K1 ARG 384 HB3 0.20 0.14 0.24 -0.04 1.80 2.34 3kz4K1 ARG 384 HG2 0.13 -0.08 -0.20 -0.04 1.67 1.48 3kz4K1 ARG 384 HG3 0.16 -0.15 0.04 -0.04 1.67 1.68 3kz4K1 ARG 384 HD2 0.08 -0.18 -0.01 -0.04 3.22 3.06 3kz4K1 ARG 384 HD3 0.15 0.35 0.00 -0.04 3.22 3.68 3kz4K1 VAL 385 H 0.22 0.67 -0.13 -0.55 8.24 8.46 3kz4K1 VAL 385 HA 0.17 0.03 0.42 -0.75 4.13 3.99 3kz4K1 VAL 385 HB 0.26 0.49 0.21 -0.04 2.12 3.04 3kz4K1 VAL 385 HG13 0.21 -0.03 -0.08 -0.04 0.97 1.03 3kz4K1 VAL 385 HG23 0.22 0.01 -0.01 -0.04 0.95 1.13 3kz4K1 PHE 386 H 0.36 0.72 -0.12 -0.55 8.34 8.75 3kz4K1 PHE 386 HA 0.05 -0.03 0.45 -0.75 4.62 4.33 3kz4K1 PHE 386 HB2 0.23 0.17 0.16 -0.04 3.15 3.67 3kz4K1 PHE 386 HB3 0.23 -0.11 -0.04 -0.04 3.06 3.10 3kz4K1 PHE 386 HD2 0.12 -0.01 -0.14 -0.04 7.28 7.21 3kz4K1 PHE 386 HE2 -0.01 0.06 -0.25 -0.04 7.38 7.14 3kz4K1 PHE 386 HZ -0.09 -0.02 -0.13 -0.04 7.32 7.04 3kz4K1 THR 387 H 0.37 0.74 -0.11 -0.55 8.28 8.73 3kz4K1 THR 387 HA 0.29 -0.08 0.41 -0.75 4.39 4.26 3kz4K1 THR 387 HB 0.25 0.19 0.15 -0.04 4.32 4.86 3kz4K1 THR 387 HG23 0.18 -0.05 -0.11 -0.04 1.22 1.20 3kz4K1 VAL 388 H 0.14 0.57 -0.23 -0.55 8.24 8.17 3kz4K1 VAL 388 HA 0.02 -0.01 0.38 -0.75 4.13 3.76 3kz4K1 VAL 388 HB 0.07 0.16 0.11 -0.04 2.12 2.41 3kz4K1 VAL 388 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 3kz4K1 VAL 388 HG23 0.01 0.07 0.01 -0.04 0.95 1.00 3kz4K1 ALA 389 H 0.07 0.52 -0.20 -0.55 8.40 8.24 3kz4K1 ALA 389 HA -0.02 0.02 0.36 -0.75 4.34 3.95 3kz4K1 ALA 389 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 3kz4K1 SER 390 H -0.07 0.56 -0.27 -0.55 8.46 8.12 3kz4K1 SER 390 HA -0.15 -0.01 0.43 -0.75 4.49 4.01 3kz4K1 SER 390 HB2 -0.13 0.16 0.15 -0.04 3.95 4.09 3kz4K1 SER 390 HB3 -0.23 -0.11 0.06 -0.04 3.93 3.61 3kz4K1 ILE 391 H 0.01 0.42 -0.26 -0.55 8.25 7.86 3kz4K1 ILE 391 HA 0.07 -0.04 0.32 -0.75 4.18 3.78 3kz4K1 ILE 391 HB 0.02 0.15 0.17 -0.04 1.89 2.18 3kz4K1 ILE 391 HG12 0.25 -0.10 0.01 -0.04 1.49 1.61 3kz4K1 ILE 391 HG13 0.10 0.18 0.05 -0.04 1.21 1.50 3kz4K1 ILE 391 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 3kz4K1 ILE 391 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.69 3kz4K1 ARG 392 H -0.02 0.59 -0.09 -0.55 8.46 8.39 3kz4K1 ARG 392 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 3kz4K1 ARG 392 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.91 3kz4K1 ARG 392 HB3 -0.03 0.14 0.18 -0.04 1.80 2.05 3kz4K1 ARG 392 HG2 -0.02 0.11 -0.17 -0.04 1.67 1.55 3kz4K1 ARG 392 HG3 -0.03 -0.09 0.04 -0.04 1.67 1.55 3kz4K1 ARG 392 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 3kz4K1 ARG 392 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3kz4K1 SER 393 H -0.04 0.50 -0.17 -0.55 8.46 8.20 3kz4K1 SER 393 HA -0.03 0.35 0.34 -0.75 4.49 4.40 3kz4K1 SER 393 HB2 -0.07 0.04 0.09 -0.04 3.95 3.98 3kz4K1 SER 393 HB3 -0.05 -0.09 0.10 -0.04 3.93 3.85 3kz4K1 MET 394 H -0.02 0.37 -0.73 -0.55 8.47 7.55 3kz4K1 MET 394 HA -0.01 0.02 0.32 -0.75 4.52 4.09 3kz4K1 MET 394 HB2 -0.01 0.21 0.07 -0.04 2.15 2.37 3kz4K1 MET 394 HB3 -0.01 -0.12 0.01 -0.04 2.03 1.87 3kz4K1 MET 394 HG2 0.03 -0.09 0.02 -0.04 2.63 2.54 3kz4K1 MET 394 HG3 0.02 0.22 0.05 -0.04 2.56 2.81 3kz4K1 MET 394 HE3 -0.07 -0.03 0.02 -0.04 2.10 1.98 3kz4K1 LEU 395 H -0.02 0.38 -0.16 -0.55 8.37 8.03 3kz4K1 LEU 395 HA -0.01 0.17 0.93 -0.75 4.35 4.68 3kz4K1 LEU 395 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 3kz4K1 LEU 395 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.49 3kz4K1 LEU 395 HG -0.02 -0.04 -0.21 -0.04 1.64 1.34 3kz4K1 LEU 395 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 3kz4K1 LEU 395 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 3kz4K1 VAL 396 H -0.02 0.64 0.19 -0.55 8.24 8.50 3kz4K1 VAL 396 HA -0.00 0.15 0.90 -0.75 4.13 4.42 3kz4K1 VAL 396 HB -0.01 0.03 0.09 -0.04 2.12 2.19 3kz4K1 VAL 396 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.74 3kz4K1 VAL 396 HG23 -0.00 -0.02 -0.16 -0.04 0.95 0.73 3kz4K1 LYS 397 H -0.01 0.28 -0.03 -0.55 8.42 8.10 3kz4K1 LYS 397 HA -0.02 0.24 0.71 -0.75 4.32 4.50 3kz4K1 LYS 397 HB2 -0.01 0.00 -0.00 -0.04 1.87 1.82 3kz4K1 LYS 397 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 3kz4K1 LYS 397 HG2 -0.03 0.06 -0.08 -0.04 1.46 1.36 3kz4K1 LYS 397 HG3 -0.02 0.06 -0.30 -0.04 1.46 1.16 3kz4K1 LYS 397 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 3kz4K1 LYS 397 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 3kz4K1 LYS 397 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 3kz4K1 LYS 397 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86