============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 9 1.000 26.149 43.902 -17.113 -99.200 -91.000 TYR 15 0.840 28.672 38.335 -2.890 -99.200 -91.000 TYR 21 0.840 33.156 40.202 -4.393 -99.200 -91.000 HIS 23 0.900 36.788 29.838 -6.513 -99.200 -91.000 PHE 41 1.000 29.224 49.504 -5.020 -99.200 -91.000 PHE 44 1.000 25.918 46.899 -8.520 -99.200 -91.000 TYR 45 0.840 20.926 42.480 -3.526 -99.200 -91.000 TYR 69 0.840 6.731 40.647 -19.862 -99.200 -91.000 TYR 97 0.840 30.889 61.200 -21.512 -99.200 -91.000 TRP 105 1.040 21.982 44.612 -28.691 -99.200 -91.000 TRP6 105 1.020 22.233 46.677 -27.562 -99.200 -91.000 HIS 106 0.900 20.685 37.272 -24.869 -99.200 -91.000 PHE 115 1.000 13.956 45.968 -32.234 -99.200 -91.000 HIS 119 0.900 19.882 50.909 -36.265 -99.200 -91.000 PHE 122 1.000 26.446 51.483 -26.543 -99.200 -91.000 HIS 123 0.900 29.178 58.475 -30.724 -99.200 -91.000 PHE 125 1.000 27.844 45.740 -31.787 -99.200 -91.000 TYR 130 0.840 22.480 35.945 -31.792 -99.200 -91.000 HIS 132 0.900 30.102 32.611 -25.557 -99.200 -91.000 PHE 143 1.000 39.273 26.567 -23.125 -99.200 -91.000 TRP 174 1.040 40.622 30.921 -33.755 -99.200 -91.000 TRP6 174 1.020 42.633 31.744 -32.815 -99.200 -91.000 TYR 182 0.840 34.651 41.471 -28.287 -99.200 -91.000 PHE 185 1.000 34.914 48.990 -30.459 -99.200 -91.000 HIS 187 0.900 45.500 51.641 -27.047 -99.200 -91.000 PHE 200 1.000 37.850 56.675 -22.620 -99.200 -91.000 PHE 201 1.000 29.048 54.233 -21.590 -99.200 -91.000 TYR 203 0.840 27.339 47.469 -22.186 -99.200 -91.000 TYR 204 0.840 35.421 43.775 -22.232 -99.200 -91.000 HIS 207 0.900 30.766 37.687 -26.409 -99.200 -91.000 HIS 208 0.900 36.447 35.241 -21.631 -99.200 -91.000 HIS 210 0.900 26.311 32.362 -21.729 -99.200 -91.000 TYR 211 0.840 27.788 25.644 -23.195 -99.200 -91.000 PHE 214 1.000 35.187 32.960 -25.526 -99.200 -91.000 PHE 219 1.000 44.504 35.096 -21.208 -99.200 -91.000 PHE 228 1.000 33.646 30.175 -14.060 -99.200 -91.000 PHE 259 1.000 34.179 42.408 -13.248 -99.200 -91.000 TYR 287 0.840 15.938 30.577 -3.459 -99.200 -91.000 PHE 298 1.000 41.295 51.949 -10.092 -99.200 -91.000 TRP 299 1.040 37.351 58.968 -11.065 -99.200 -91.000 TRP6 299 1.020 35.289 60.108 -10.868 -99.200 -91.000 HIS 302 0.900 38.449 62.107 -9.169 -99.200 -91.000 HIS 309 0.900 29.620 45.585 4.733 -99.200 -91.000 PHE 337 1.000 16.442 55.349 -5.333 -99.200 -91.000 PHE 355 1.000 10.378 47.276 -4.625 -99.200 -91.000 PHE 356 1.000 16.057 41.316 -5.292 -99.200 -91.000 TYR 357 0.840 8.759 42.650 -11.202 -99.200 -91.000 TYR 360 0.840 10.053 31.652 -18.463 -99.200 -91.000 PHE 368 1.000 7.921 34.753 -8.488 -99.200 -91.000 TYR 375 0.840 14.458 42.412 9.300 -99.200 -91.000 HIS 378 0.900 13.168 34.685 -0.999 -99.200 -91.000 PHE 379 1.000 5.916 39.518 -0.332 -99.200 -91.000 PHE 380 1.000 3.668 34.509 -5.612 -99.200 -91.000 HIS 386 0.900 19.123 29.032 -17.266 -99.200 -91.000 HIS 396 0.900 18.409 20.267 -7.196 -99.200 -91.000 HIS 404 0.900 6.967 30.281 0.129 -99.200 -91.000 TYR 410 0.840 14.937 33.265 4.070 -99.200 -91.000 TYR 420 0.840 19.741 29.021 9.948 -99.200 -91.000 PHE 449 1.000 4.573 42.436 -15.173 -99.200 -91.000 HIS 467 0.900 28.807 33.759 -48.102 -99.200 -91.000 HIS 478 0.900 30.735 28.356 -42.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n2kA1 ARG 19 HA 0.00 0.00 0.24 -0.75 4.34 3.83 1n2kA1 PRO 20 HA 0.07 0.13 0.51 -0.51 4.44 4.64 1n2kA1 PRO 20 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 1n2kA1 PRO 20 HB3 0.18 -0.05 0.20 -0.04 2.02 2.31 1n2kA1 PRO 20 HG2 0.11 0.10 0.13 -0.04 2.03 2.32 1n2kA1 PRO 20 HG3 0.07 0.03 0.04 -0.04 2.03 2.13 1n2kA1 PRO 20 HD2 -0.05 0.08 0.19 -0.04 3.68 3.87 1n2kA1 PRO 20 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 1n2kA1 PRO 21 HA -0.09 0.16 0.55 -0.51 4.44 4.54 1n2kA1 PRO 21 HB2 -0.63 -0.06 -0.16 -0.04 2.28 1.39 1n2kA1 PRO 21 HB3 -0.05 0.04 0.01 -0.04 2.02 1.97 1n2kA1 PRO 21 HG2 -0.26 -0.06 -0.09 -0.04 2.03 1.58 1n2kA1 PRO 21 HG3 -0.34 -0.04 -0.01 -0.04 2.03 1.60 1n2kA1 PRO 21 HD2 0.04 0.20 0.16 -0.04 3.68 4.04 1n2kA1 PRO 21 HD3 0.11 0.15 0.21 -0.04 3.65 4.08 1n2kA1 ASN 22 H -0.26 0.71 0.40 -0.55 8.53 8.83 1n2kA1 ASN 22 HA -0.43 0.15 0.69 -0.75 4.76 4.42 1n2kA1 ASN 22 HB2 -0.43 -0.04 0.27 -0.04 2.88 2.64 1n2kA1 ASN 22 HB3 -1.74 -0.07 0.05 -0.04 2.79 0.98 1n2kA1 ASN 22 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 1n2kA1 ASN 22 HD22 -0.08 -0.07 -0.03 -0.04 7.74 7.52 1n2kA1 ILE 23 H 0.01 0.47 0.33 -0.55 8.25 8.51 1n2kA1 ILE 23 HA -0.08 0.23 1.01 -0.75 4.18 4.59 1n2kA1 ILE 23 HB 0.20 -0.04 0.15 -0.04 1.89 2.16 1n2kA1 ILE 23 HG12 -0.19 -0.03 -0.15 -0.04 1.49 1.08 1n2kA1 ILE 23 HG13 -0.05 0.26 -0.14 -0.04 1.21 1.24 1n2kA1 ILE 23 HG23 0.10 -0.03 -0.17 -0.04 0.93 0.78 1n2kA1 ILE 23 HD13 -0.31 -0.02 -0.05 -0.04 0.88 0.46 1n2kA1 VAL 24 H 0.07 0.84 0.33 -0.55 8.24 8.94 1n2kA1 VAL 24 HA 0.18 0.10 1.00 -0.75 4.13 4.66 1n2kA1 VAL 24 HB 0.14 -0.01 0.15 -0.04 2.12 2.36 1n2kA1 VAL 24 HG13 0.15 -0.03 -0.10 -0.04 0.97 0.95 1n2kA1 VAL 24 HG23 0.28 0.01 -0.22 -0.04 0.95 0.98 1n2kA1 LEU 25 H 0.13 0.69 0.22 -0.55 8.37 8.86 1n2kA1 LEU 25 HA 0.16 0.21 1.08 -0.75 4.35 5.05 1n2kA1 LEU 25 HB2 0.28 0.02 -0.09 -0.04 1.64 1.80 1n2kA1 LEU 25 HB3 0.24 -0.05 0.14 -0.04 1.64 1.93 1n2kA1 LEU 25 HG 0.15 -0.04 -0.29 -0.04 1.64 1.42 1n2kA1 LEU 25 HD13 0.04 0.03 -0.09 -0.04 0.93 0.86 1n2kA1 LEU 25 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 1n2kA1 ILE 26 H 0.19 0.61 0.32 -0.55 8.25 8.82 1n2kA1 ILE 26 HA 0.15 0.15 0.83 -0.75 4.18 4.56 1n2kA1 ILE 26 HB 0.37 -0.02 0.26 -0.04 1.89 2.45 1n2kA1 ILE 26 HG12 0.37 -0.01 -0.04 -0.04 1.49 1.76 1n2kA1 ILE 26 HG13 0.24 0.07 -0.02 -0.04 1.21 1.45 1n2kA1 ILE 26 HG23 0.25 -0.03 -0.05 -0.04 0.93 1.07 1n2kA1 ILE 26 HD13 0.23 -0.02 -0.06 -0.04 0.88 1.00 1n2kA1 PHE 27 H -0.05 0.79 0.36 -0.55 8.34 8.90 1n2kA1 PHE 27 HA -0.21 0.22 0.97 -0.75 4.62 4.85 1n2kA1 PHE 27 HB2 0.20 0.02 -0.19 -0.04 3.15 3.14 1n2kA1 PHE 27 HB3 -0.09 -0.07 0.12 -0.04 3.06 2.99 1n2kA1 PHE 27 HD2 0.00 0.04 -0.13 -0.04 7.28 7.15 1n2kA1 PHE 27 HE2 0.01 -0.01 -0.21 -0.04 7.38 7.13 1n2kA1 PHE 27 HZ 0.02 0.02 -0.16 -0.04 7.32 7.16 1n2kA1 ALA 28 H -0.49 0.86 0.41 -0.55 8.40 8.64 1n2kA1 ALA 28 HA -0.22 0.02 0.59 -0.75 4.34 3.97 1n2kA1 ALA 28 HB3 -0.22 -0.00 0.01 -0.04 1.41 1.16 1n2kA1 ASP 29 H -0.10 0.45 0.06 -0.55 8.40 8.27 1n2kA1 ASP 29 HA -0.15 0.01 0.88 -0.75 4.63 4.62 1n2kA1 ASP 29 HB2 -0.05 0.28 -0.08 -0.04 2.71 2.82 1n2kA1 ASP 29 HB3 0.11 0.02 -0.20 -0.04 2.70 2.59 1n2kA1 ASP 30 H -0.07 0.06 0.10 -0.55 8.40 7.94 1n2kA1 ASP 30 HA -0.03 0.24 0.24 -0.75 4.63 4.32 1n2kA1 ASP 30 HB2 -0.00 0.20 -0.26 -0.04 2.71 2.60 1n2kA1 ASP 30 HB3 -0.01 -0.15 0.30 -0.04 2.70 2.81 1n2kA1 LEU 31 H -0.06 0.07 -0.19 -0.55 8.37 7.64 1n2kA1 LEU 31 HA 0.12 0.08 0.85 -0.75 4.35 4.65 1n2kA1 LEU 31 HB2 -0.01 0.03 -0.19 -0.04 1.64 1.42 1n2kA1 LEU 31 HB3 -0.06 -0.00 -0.09 -0.04 1.64 1.44 1n2kA1 LEU 31 HG 0.04 0.16 -0.13 -0.04 1.64 1.66 1n2kA1 LEU 31 HD13 0.14 -0.04 -0.02 -0.04 0.93 0.98 1n2kA1 LEU 31 HD23 0.16 -0.02 -0.15 -0.04 0.89 0.84 1n2kA1 GLY 32 H 0.06 -0.03 0.09 -0.55 8.43 8.01 1n2kA1 GLY 32 HA2 0.02 0.25 0.54 -0.51 4.01 4.31 1n2kA1 GLY 32 HA3 0.02 0.02 0.17 -0.51 4.01 3.71 1n2kA1 TYR 33 H 0.12 0.19 0.20 -0.55 8.29 8.25 1n2kA1 TYR 33 HA -0.21 0.09 0.40 -0.75 4.56 4.09 1n2kA1 TYR 33 HB2 -0.05 0.29 0.10 -0.04 3.06 3.36 1n2kA1 TYR 33 HB3 -0.02 0.07 0.08 -0.04 2.98 3.07 1n2kA1 TYR 33 HD2 0.02 -0.01 -0.32 -0.04 7.15 6.80 1n2kA1 TYR 33 HE2 0.17 -0.02 -0.10 -0.04 6.85 6.86 1n2kA1 GLY 34 H 0.09 0.28 -0.21 -0.55 8.43 8.04 1n2kA1 GLY 34 HA2 0.08 0.33 0.67 -0.51 4.01 4.57 1n2kA1 GLY 34 HA3 0.13 -0.11 0.09 -0.51 4.01 3.61 1n2kA1 ASP 35 H -0.02 0.30 -0.41 -0.55 8.40 7.72 1n2kA1 ASP 35 HA 0.02 0.11 0.64 -0.75 4.63 4.65 1n2kA1 ASP 35 HB2 0.04 0.17 0.06 -0.04 2.71 2.94 1n2kA1 ASP 35 HB3 0.10 -0.02 -0.08 -0.04 2.70 2.66 1n2kA1 LEU 36 H -0.03 0.18 -0.12 -0.55 8.37 7.85 1n2kA1 LEU 36 HA 0.02 0.04 0.33 -0.75 4.35 3.99 1n2kA1 LEU 36 HB2 0.21 0.10 -0.09 -0.04 1.64 1.81 1n2kA1 LEU 36 HB3 0.10 -0.11 -0.05 -0.04 1.64 1.54 1n2kA1 LEU 36 HG -0.02 0.08 -0.07 -0.04 1.64 1.59 1n2kA1 LEU 36 HD13 0.10 0.03 -0.14 -0.04 0.93 0.88 1n2kA1 LEU 36 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 1n2kA1 GLY 37 H 0.03 0.09 0.06 -0.55 8.43 8.07 1n2kA1 GLY 37 HA2 0.09 0.22 0.42 -0.51 4.01 4.24 1n2kA1 GLY 37 HA3 0.04 0.06 0.26 -0.51 4.01 3.86 1n2kA1 CYS 38 H 0.06 0.05 -0.16 -0.55 8.50 7.90 1n2kA1 CYS 38 HA -0.01 0.13 0.36 -0.75 4.58 4.31 1n2kA1 CYS 38 HB2 -0.08 0.12 0.09 -0.04 2.97 3.06 1n2kA1 CYS 38 HB3 -0.01 -0.01 0.08 -0.04 2.97 2.99 1n2kA1 TYR 39 H 0.18 0.15 -1.12 -0.55 8.29 6.95 1n2kA1 TYR 39 HA -0.05 0.22 0.78 -0.75 4.56 4.76 1n2kA1 TYR 39 HB2 -0.06 -0.11 -0.12 -0.04 3.06 2.74 1n2kA1 TYR 39 HB3 -0.14 0.06 0.16 -0.04 2.98 3.02 1n2kA1 TYR 39 HD2 -0.39 -0.13 -0.11 -0.04 7.15 6.48 1n2kA1 TYR 39 HE2 -0.25 0.01 -0.02 -0.04 6.85 6.55 1n2kA1 GLY 40 H 0.07 0.47 -0.19 -0.55 8.43 8.23 1n2kA1 GLY 40 HA2 0.04 0.02 0.22 -0.51 4.01 3.78 1n2kA1 GLY 40 HA3 0.06 0.07 0.45 -0.51 4.01 4.08 1n2kA1 HIS 41 H 0.17 0.23 -0.10 -0.55 8.41 8.17 1n2kA1 HIS 41 HA 0.03 0.14 0.58 -0.75 4.63 4.62 1n2kA1 HIS 41 HB2 0.04 0.32 -0.09 -0.04 3.26 3.49 1n2kA1 HIS 41 HB3 0.04 -0.11 -0.09 -0.04 3.20 2.99 1n2kA1 HIS 41 HD2 0.00 0.17 0.03 -0.04 6.97 7.12 1n2kA1 HIS 41 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1n2kA1 PRO 42 HA 0.01 0.12 0.40 -0.51 4.44 4.47 1n2kA1 PRO 42 HB2 -0.04 0.01 -0.00 -0.04 2.28 2.21 1n2kA1 PRO 42 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 1n2kA1 PRO 42 HG2 -0.30 -0.05 0.07 -0.04 2.03 1.71 1n2kA1 PRO 42 HG3 -0.21 0.03 0.08 -0.04 2.03 1.89 1n2kA1 PRO 42 HD2 -1.01 0.06 0.26 -0.04 3.68 2.95 1n2kA1 PRO 42 HD3 -0.23 0.28 0.28 -0.04 3.65 3.94 1n2kA1 SER 43 H 0.57 -0.03 -0.18 -0.55 8.46 8.27 1n2kA1 SER 43 HA 0.10 0.30 0.99 -0.75 4.49 5.12 1n2kA1 SER 43 HB2 0.09 0.03 -0.09 -0.04 3.95 3.94 1n2kA1 SER 43 HB3 0.10 0.02 -0.12 -0.04 3.93 3.89 1n2kA1 SER 44 H 0.36 -0.01 -0.10 -0.55 8.46 8.16 1n2kA1 SER 44 HA -0.03 -0.05 0.32 -0.75 4.49 3.97 1n2kA1 SER 44 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 1n2kA1 SER 44 HB3 -0.06 -0.10 -0.09 -0.04 3.93 3.64 1n2kA1 THR 45 H -0.03 0.12 0.09 -0.55 8.28 7.92 1n2kA1 THR 45 HA 0.01 0.19 0.88 -0.75 4.39 4.71 1n2kA1 THR 45 HB -0.01 -0.12 0.27 -0.04 4.32 4.42 1n2kA1 THR 45 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 1n2kA1 THR 46 H -0.01 0.23 -0.04 -0.55 8.28 7.91 1n2kA1 THR 46 HA -0.07 0.21 0.74 -0.75 4.39 4.52 1n2kA1 THR 46 HB -0.10 -0.04 0.14 -0.04 4.32 4.28 1n2kA1 THR 46 HG23 -0.07 0.03 -0.28 -0.04 1.22 0.87 1n2kA1 PRO 47 HA -0.02 0.10 0.34 -0.51 4.44 4.36 1n2kA1 PRO 47 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.29 1n2kA1 PRO 47 HB3 -0.01 0.10 0.04 -0.04 2.02 2.12 1n2kA1 PRO 47 HG2 0.01 0.12 0.03 -0.04 2.03 2.14 1n2kA1 PRO 47 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 1n2kA1 PRO 47 HD2 -0.02 0.14 -0.02 -0.04 3.68 3.74 1n2kA1 PRO 47 HD3 -0.01 0.04 -0.26 -0.04 3.65 3.38 1n2kA1 ASN 48 H -0.05 0.15 -0.11 -0.55 8.53 7.97 1n2kA1 ASN 48 HA -0.06 0.12 0.38 -0.75 4.76 4.45 1n2kA1 ASN 48 HB2 -0.09 0.05 0.06 -0.04 2.88 2.87 1n2kA1 ASN 48 HB3 -0.08 0.06 -0.07 -0.04 2.79 2.66 1n2kA1 ASN 48 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1n2kA1 ASN 48 HD22 -0.03 0.15 -0.39 -0.04 7.74 7.43 1n2kA1 LEU 49 H -0.13 0.08 -0.21 -0.55 8.37 7.56 1n2kA1 LEU 49 HA -0.18 0.13 0.42 -0.75 4.35 3.96 1n2kA1 LEU 49 HB2 -0.18 -0.01 0.07 -0.04 1.64 1.48 1n2kA1 LEU 49 HB3 -0.23 0.03 -0.04 -0.04 1.64 1.36 1n2kA1 LEU 49 HG -0.33 -0.05 -0.01 -0.04 1.64 1.20 1n2kA1 LEU 49 HD13 -0.59 0.00 -0.07 -0.04 0.93 0.23 1n2kA1 LEU 49 HD23 -0.74 0.03 -0.06 -0.04 0.89 0.07 1n2kA1 ASP 50 H -0.06 0.44 -0.20 -0.55 8.40 8.03 1n2kA1 ASP 50 HA -0.01 0.02 0.43 -0.75 4.63 4.32 1n2kA1 ASP 50 HB2 -0.02 0.14 0.10 -0.04 2.71 2.89 1n2kA1 ASP 50 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 1n2kA1 GLN 51 H -0.04 0.41 -0.19 -0.55 8.47 8.10 1n2kA1 GLN 51 HA 0.00 0.06 0.49 -0.75 4.36 4.16 1n2kA1 GLN 51 HB2 -0.06 0.10 0.14 -0.04 2.15 2.29 1n2kA1 GLN 51 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.96 1n2kA1 GLN 51 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.33 1n2kA1 GLN 51 HG3 -0.02 0.17 0.04 -0.04 2.39 2.55 1n2kA1 GLN 51 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.82 1n2kA1 GLN 51 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.51 1n2kA1 LEU 52 H -0.10 0.38 -0.16 -0.55 8.37 7.94 1n2kA1 LEU 52 HA -0.30 0.07 0.33 -0.75 4.35 3.70 1n2kA1 LEU 52 HB2 -0.21 0.04 0.07 -0.04 1.64 1.50 1n2kA1 LEU 52 HB3 -0.09 0.05 -0.00 -0.04 1.64 1.56 1n2kA1 LEU 52 HG -0.10 0.06 -0.15 -0.04 1.64 1.42 1n2kA1 LEU 52 HD13 -0.79 -0.01 -0.06 -0.04 0.93 0.03 1n2kA1 LEU 52 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 1n2kA1 ALA 53 H 0.00 0.29 -0.35 -0.55 8.40 7.80 1n2kA1 ALA 53 HA 0.10 0.17 0.37 -0.75 4.34 4.23 1n2kA1 ALA 53 HB3 0.02 -0.01 0.05 -0.04 1.41 1.44 1n2kA1 ALA 54 H 0.03 0.27 -0.25 -0.55 8.40 7.91 1n2kA1 ALA 54 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1n2kA1 ALA 54 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 1n2kA1 GLY 55 H 0.15 0.28 -0.55 -0.55 8.43 7.76 1n2kA1 GLY 55 HA2 0.11 0.11 0.86 -0.51 4.01 4.59 1n2kA1 GLY 55 HA3 0.27 -0.08 0.35 -0.51 4.01 4.04 1n2kA1 GLY 56 H 0.13 0.49 -0.26 -0.55 8.43 8.23 1n2kA1 GLY 56 HA2 0.09 0.06 0.33 -0.51 4.01 3.98 1n2kA1 GLY 56 HA3 0.26 0.14 0.47 -0.51 4.01 4.37 1n2kA1 LEU 57 H 0.13 0.27 0.20 -0.55 8.37 8.41 1n2kA1 LEU 57 HA -0.01 0.10 0.49 -0.75 4.35 4.18 1n2kA1 LEU 57 HB2 0.11 0.05 0.16 -0.04 1.64 1.92 1n2kA1 LEU 57 HB3 -0.08 -0.13 -0.11 -0.04 1.64 1.28 1n2kA1 LEU 57 HG -0.02 0.20 -0.03 -0.04 1.64 1.75 1n2kA1 LEU 57 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.66 1n2kA1 LEU 57 HD23 -0.18 -0.02 -0.20 -0.04 0.89 0.45 1n2kA1 ARG 58 H -0.08 0.18 0.22 -0.55 8.46 8.23 1n2kA1 ARG 58 HA 0.20 0.22 1.03 -0.75 4.34 5.03 1n2kA1 ARG 58 HB2 0.02 0.08 0.05 -0.04 1.90 2.01 1n2kA1 ARG 58 HB3 -0.05 0.02 0.32 -0.04 1.80 2.04 1n2kA1 ARG 58 HG2 -0.12 -0.01 -0.20 -0.04 1.67 1.30 1n2kA1 ARG 58 HG3 -0.03 0.01 0.07 -0.04 1.67 1.67 1n2kA1 ARG 58 HD2 -0.20 -0.07 -0.02 -0.04 3.22 2.89 1n2kA1 ARG 58 HD3 -0.17 -0.02 0.01 -0.04 3.22 3.00 1n2kA1 PHE 59 H 0.62 0.38 0.15 -0.55 8.34 8.94 1n2kA1 PHE 59 HA 0.12 0.14 0.71 -0.75 4.62 4.83 1n2kA1 PHE 59 HB2 0.23 0.02 0.08 -0.04 3.15 3.44 1n2kA1 PHE 59 HB3 0.31 -0.08 -0.06 -0.04 3.06 3.19 1n2kA1 PHE 59 HD2 0.21 0.09 -0.20 -0.04 7.28 7.34 1n2kA1 PHE 59 HE2 0.18 -0.00 -0.19 -0.04 7.38 7.33 1n2kA1 PHE 59 HZ 0.19 0.02 -0.15 -0.04 7.32 7.34 1n2kA1 THR 60 H 0.23 0.38 0.34 -0.55 8.28 8.68 1n2kA1 THR 60 HA 0.42 0.21 0.89 -0.75 4.39 5.16 1n2kA1 THR 60 HB 0.35 -0.03 0.09 -0.04 4.32 4.68 1n2kA1 THR 60 HG23 0.10 0.02 -0.09 -0.04 1.22 1.21 1n2kA1 ASP 61 H 0.36 0.04 -0.03 -0.55 8.40 8.23 1n2kA1 ASP 61 HA 0.07 0.22 0.75 -0.75 4.63 4.91 1n2kA1 ASP 61 HB2 0.27 0.08 -0.20 -0.04 2.71 2.82 1n2kA1 ASP 61 HB3 0.36 -0.05 0.04 -0.04 2.70 3.01 1n2kA1 PHE 62 H 0.31 0.25 -0.20 -0.55 8.34 8.15 1n2kA1 PHE 62 HA 0.16 0.21 0.79 -0.75 4.62 5.03 1n2kA1 PHE 62 HB2 0.09 -0.14 -0.07 -0.04 3.15 2.99 1n2kA1 PHE 62 HB3 0.05 0.35 -0.04 -0.04 3.06 3.38 1n2kA1 PHE 62 HD2 -0.41 -0.02 -0.27 -0.04 7.28 6.54 1n2kA1 PHE 62 HE2 -0.19 -0.01 -0.16 -0.04 7.38 6.98 1n2kA1 PHE 62 HZ -0.08 -0.02 -0.23 -0.04 7.32 6.95 1n2kA1 TYR 63 H -0.15 0.50 0.41 -0.55 8.29 8.50 1n2kA1 TYR 63 HA 0.18 0.35 1.17 -0.75 4.56 5.51 1n2kA1 TYR 63 HB2 0.07 -0.05 -0.03 -0.04 3.06 3.01 1n2kA1 TYR 63 HB3 0.34 0.03 -0.05 -0.04 2.98 3.26 1n2kA1 TYR 63 HD2 0.12 0.09 -0.27 -0.04 7.15 7.06 1n2kA1 TYR 63 HE2 0.03 -0.02 -0.15 -0.04 6.85 6.66 1n2kA1 VAL 64 H 0.38 0.53 0.27 -0.55 8.24 8.87 1n2kA1 VAL 64 HA 0.15 -0.02 0.87 -0.75 4.13 4.38 1n2kA1 VAL 64 HB 0.15 -0.00 0.19 -0.04 2.12 2.42 1n2kA1 VAL 64 HG13 0.24 0.00 -0.13 -0.04 0.97 1.04 1n2kA1 VAL 64 HG23 0.15 0.09 0.02 -0.04 0.95 1.17 1n2kA1 PRO 65 HA 0.20 0.16 0.62 -0.51 4.44 4.91 1n2kA1 PRO 65 HB2 0.09 -0.03 0.05 -0.04 2.28 2.35 1n2kA1 PRO 65 HB3 0.05 0.03 0.17 -0.04 2.02 2.23 1n2kA1 PRO 65 HG2 0.05 0.02 0.14 -0.04 2.03 2.19 1n2kA1 PRO 65 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1n2kA1 PRO 65 HD2 0.09 0.16 0.31 -0.04 3.68 4.20 1n2kA1 PRO 65 HD3 0.06 0.02 0.18 -0.04 3.65 3.87 1n2kA1 VAL 66 H 0.10 0.21 -0.03 -0.55 8.24 7.97 1n2kA1 VAL 66 HA 0.11 0.29 0.81 -0.75 4.13 4.59 1n2kA1 VAL 66 HB -0.00 -0.06 -0.04 -0.04 2.12 1.98 1n2kA1 VAL 66 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.76 1n2kA1 VAL 66 HG23 0.01 0.01 -0.21 -0.04 0.95 0.71 1n2kA1 SER 67 H 0.04 0.19 -0.04 -0.55 8.46 8.11 1n2kA1 SER 67 HA 0.03 0.32 0.74 -0.75 4.49 4.82 1n2kA1 SER 67 HB2 0.04 0.21 -0.10 -0.04 3.95 4.06 1n2kA1 SER 67 HB3 0.03 -0.11 0.05 -0.04 3.93 3.86 1n2kA1 LEU 68 H -0.01 0.39 -0.44 -0.55 8.37 7.76 1n2kA1 LEU 68 HA -0.07 0.15 0.61 -0.75 4.35 4.28 1n2kA1 LEU 68 HB2 -0.07 0.03 -0.10 -0.04 1.64 1.46 1n2kA1 LEU 68 HB3 -0.08 0.10 0.01 -0.04 1.64 1.62 1n2kA1 LEU 68 HG -0.04 -0.07 -0.39 -0.04 1.64 1.10 1n2kA1 LEU 68 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.81 1n2kA1 LEU 68 HD23 -0.18 0.02 0.07 -0.04 0.89 0.76 1n2kA1 THR 70 HA -0.31 0.13 0.42 -0.75 4.39 3.87 1n2kA1 THR 70 HB -0.28 0.10 0.17 -0.04 4.32 4.27 1n2kA1 THR 70 HG23 -0.25 0.04 -0.07 -0.04 1.22 0.89 1n2kA1 PRO 71 HA -0.12 0.07 0.52 -0.51 4.44 4.39 1n2kA1 PRO 71 HB2 -0.08 -0.08 0.00 -0.04 2.28 2.08 1n2kA1 PRO 71 HB3 -0.11 0.28 0.13 -0.04 2.02 2.28 1n2kA1 PRO 71 HG2 -0.06 -0.01 -0.02 -0.04 2.03 1.89 1n2kA1 PRO 71 HG3 -0.09 0.02 -0.03 -0.04 2.03 1.89 1n2kA1 PRO 71 HD2 -0.14 0.07 -0.74 -0.04 3.68 2.83 1n2kA1 PRO 71 HD3 -0.16 0.31 0.04 -0.04 3.65 3.81 1n2kA1 SER 72 H -0.03 0.52 0.14 -0.55 8.46 8.54 1n2kA1 SER 72 HA 0.04 -0.05 0.52 -0.75 4.49 4.24 1n2kA1 SER 72 HB2 0.05 0.17 0.28 -0.04 3.95 4.40 1n2kA1 SER 72 HB3 0.06 -0.05 0.15 -0.04 3.93 4.04 1n2kA1 ARG 73 H 0.03 0.21 -0.14 -0.55 8.46 8.00 1n2kA1 ARG 73 HA 0.10 0.01 0.43 -0.75 4.34 4.12 1n2kA1 ARG 73 HB2 -0.09 0.17 0.06 -0.04 1.90 2.00 1n2kA1 ARG 73 HB3 -0.04 0.04 0.00 -0.04 1.80 1.76 1n2kA1 ARG 73 HG2 0.44 -0.02 -0.05 -0.04 1.67 2.00 1n2kA1 ARG 73 HG3 0.17 -0.10 -0.06 -0.04 1.67 1.64 1n2kA1 ARG 73 HD2 0.02 0.07 -0.07 -0.04 3.22 3.20 1n2kA1 ARG 73 HD3 0.08 0.19 -0.14 -0.04 3.22 3.32 1n2kA1 ALA 74 H -0.12 0.47 -0.23 -0.55 8.40 7.98 1n2kA1 ALA 74 HA -0.17 0.03 0.40 -0.75 4.34 3.84 1n2kA1 ALA 74 HB3 -0.15 0.05 0.14 -0.04 1.41 1.41 1n2kA1 ALA 75 H -0.06 0.40 -0.29 -0.55 8.40 7.90 1n2kA1 ALA 75 HA -0.08 0.11 0.60 -0.75 4.34 4.21 1n2kA1 ALA 75 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 1n2kA1 LEU 76 H -0.08 0.42 -0.02 -0.55 8.37 8.15 1n2kA1 LEU 76 HA -0.11 0.12 0.42 -0.75 4.35 4.02 1n2kA1 LEU 76 HB2 -0.25 -0.01 0.11 -0.04 1.64 1.45 1n2kA1 LEU 76 HB3 -0.29 0.09 0.19 -0.04 1.64 1.59 1n2kA1 LEU 76 HG -0.37 -0.00 -0.24 -0.04 1.64 0.99 1n2kA1 LEU 76 HD13 -0.26 0.01 0.02 -0.04 0.93 0.66 1n2kA1 LEU 76 HD23 -1.24 -0.00 -0.10 -0.04 0.89 -0.49 1n2kA1 LEU 77 H -0.16 0.51 -0.08 -0.55 8.37 8.10 1n2kA1 LEU 77 HA -0.14 0.00 0.51 -0.75 4.35 3.96 1n2kA1 LEU 77 HB2 -0.11 0.15 0.11 -0.04 1.64 1.74 1n2kA1 LEU 77 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.52 1n2kA1 LEU 77 HG 0.08 0.04 0.00 -0.04 1.64 1.72 1n2kA1 LEU 77 HD13 -0.12 -0.04 -0.00 -0.04 0.93 0.73 1n2kA1 LEU 77 HD23 -0.25 0.01 0.00 -0.04 0.89 0.62 1n2kA1 THR 78 H -0.10 0.33 -0.17 -0.55 8.28 7.80 1n2kA1 THR 78 HA -0.07 0.31 0.82 -0.75 4.39 4.69 1n2kA1 THR 78 HB -0.07 -0.05 0.02 -0.04 4.32 4.18 1n2kA1 THR 78 HG23 -0.06 -0.01 -0.11 -0.04 1.22 1.01 1n2kA1 GLY 79 H -0.09 0.57 -0.03 -0.55 8.43 8.34 1n2kA1 GLY 79 HA2 -0.08 0.05 0.41 -0.51 4.01 3.89 1n2kA1 GLY 79 HA3 -0.09 0.04 0.52 -0.51 4.01 3.97 1n2kA1 ARG 80 H -0.08 0.20 -0.07 -0.55 8.46 7.95 1n2kA1 ARG 80 HA -0.09 0.02 0.90 -0.75 4.34 4.41 1n2kA1 ARG 80 HB2 -0.09 -0.01 -0.12 -0.04 1.90 1.64 1n2kA1 ARG 80 HB3 -0.09 -0.02 0.03 -0.04 1.80 1.67 1n2kA1 ARG 80 HG2 -0.08 0.14 0.00 -0.04 1.67 1.68 1n2kA1 ARG 80 HG3 -0.08 0.14 -0.53 -0.04 1.67 1.16 1n2kA1 ARG 80 HD2 -0.06 0.02 -0.20 -0.04 3.22 2.93 1n2kA1 ARG 80 HD3 -0.07 -0.05 -0.12 -0.04 3.22 2.94 1n2kA1 LEU 81 H -0.09 0.15 0.13 -0.55 8.37 8.00 1n2kA1 LEU 81 HA -0.09 0.13 0.44 -0.75 4.35 4.08 1n2kA1 LEU 81 HB2 -0.15 -0.02 0.12 -0.04 1.64 1.56 1n2kA1 LEU 81 HB3 -0.20 -0.04 0.02 -0.04 1.64 1.37 1n2kA1 LEU 81 HG -0.05 0.01 0.10 -0.04 1.64 1.66 1n2kA1 LEU 81 HD13 0.02 0.01 0.00 -0.04 0.93 0.91 1n2kA1 LEU 81 HD23 0.07 0.01 0.03 -0.04 0.89 0.96 1n2kA1 PRO 82 HA -0.14 0.09 0.33 -0.51 4.44 4.21 1n2kA1 PRO 82 HB2 -0.20 -0.00 -0.03 -0.04 2.28 2.00 1n2kA1 PRO 82 HB3 -0.13 0.12 0.12 -0.04 2.02 2.09 1n2kA1 PRO 82 HG2 -0.07 -0.04 -0.03 -0.04 2.03 1.84 1n2kA1 PRO 82 HG3 -0.09 0.27 0.15 -0.04 2.03 2.32 1n2kA1 PRO 82 HD2 -0.13 0.06 0.14 -0.04 3.68 3.71 1n2kA1 PRO 82 HD3 -0.08 0.18 0.26 -0.04 3.65 3.97 1n2kA1 VAL 83 H -0.48 0.09 -0.46 -0.55 8.24 6.84 1n2kA1 VAL 83 HA -0.44 0.10 0.31 -0.75 4.13 3.36 1n2kA1 VAL 83 HB -1.94 -0.00 -0.08 -0.04 2.12 0.06 1n2kA1 VAL 83 HG13 -1.37 0.00 -0.14 -0.04 0.97 -0.57 1n2kA1 VAL 83 HG23 -0.73 0.01 -0.22 -0.04 0.95 -0.03 1n2kA1 ARG 84 H -0.23 0.49 -0.23 -0.55 8.46 7.93 1n2kA1 ARG 84 HA -0.09 0.19 0.47 -0.75 4.34 4.16 1n2kA1 ARG 84 HB2 -0.11 0.10 0.06 -0.04 1.90 1.90 1n2kA1 ARG 84 HB3 -0.07 0.02 -0.01 -0.04 1.80 1.70 1n2kA1 ARG 84 HG2 -0.09 0.02 0.02 -0.04 1.67 1.58 1n2kA1 ARG 84 HG3 -0.15 -0.09 0.04 -0.04 1.67 1.44 1n2kA1 ARG 84 HD2 -0.09 -0.04 0.04 -0.04 3.22 3.08 1n2kA1 ARG 84 HD3 -0.07 0.05 0.02 -0.04 3.22 3.18 1n2kA1 MET 85 H -0.11 0.18 -0.21 -0.55 8.47 7.78 1n2kA1 MET 85 HA -0.06 0.18 0.67 -0.75 4.52 4.56 1n2kA1 MET 85 HB2 -0.08 0.03 0.16 -0.04 2.15 2.21 1n2kA1 MET 85 HB3 -0.07 0.00 -0.00 -0.04 2.03 1.92 1n2kA1 MET 85 HG2 -0.11 0.01 -0.05 -0.04 2.63 2.45 1n2kA1 MET 85 HG3 -0.11 -0.01 -0.07 -0.04 2.56 2.32 1n2kA1 MET 85 HE3 -0.09 -0.02 -0.24 -0.04 2.10 1.70 1n2kA1 GLY 86 H -0.02 0.18 -0.72 -0.55 8.43 7.32 1n2kA1 GLY 86 HA2 -0.01 0.12 0.05 -0.51 4.01 3.66 1n2kA1 GLY 86 HA3 -0.15 0.39 0.12 -0.51 4.01 3.85 1n2kA1 MET 87 H -0.08 0.38 -0.27 -0.55 8.47 7.95 1n2kA1 MET 87 HA -0.19 0.06 0.48 -0.75 4.52 4.11 1n2kA1 MET 87 HB2 -0.13 -0.01 0.16 -0.04 2.15 2.13 1n2kA1 MET 87 HB3 -0.15 -0.03 0.03 -0.04 2.03 1.83 1n2kA1 MET 87 HG2 -0.14 0.01 -0.13 -0.04 2.63 2.34 1n2kA1 MET 87 HG3 -0.16 -0.02 -0.02 -0.04 2.56 2.33 1n2kA1 MET 87 HE3 -0.22 -0.01 -0.12 -0.04 2.10 1.71 1n2kA1 TYR 88 H -0.41 0.59 -0.09 -0.55 8.29 7.84 1n2kA1 TYR 88 HA -0.20 0.16 0.43 -0.75 4.56 4.20 1n2kA1 TYR 88 HB2 -0.19 -0.01 0.05 -0.04 3.06 2.87 1n2kA1 TYR 88 HB3 -0.25 0.05 -0.40 -0.04 2.98 2.35 1n2kA1 TYR 88 HD2 -0.17 -0.01 -0.35 -0.04 7.15 6.58 1n2kA1 TYR 88 HE2 -0.06 0.10 -0.06 -0.04 6.85 6.79 1n2kA1 PRO 89 HA -0.09 0.17 0.44 -0.51 4.44 4.44 1n2kA1 PRO 89 HB2 -0.60 0.00 0.10 -0.04 2.28 1.74 1n2kA1 PRO 89 HB3 0.08 0.04 0.13 -0.04 2.02 2.23 1n2kA1 PRO 89 HG2 -0.03 0.02 -0.05 -0.04 2.03 1.93 1n2kA1 PRO 89 HG3 0.14 0.02 0.03 -0.04 2.03 2.17 1n2kA1 PRO 89 HD2 -0.09 0.00 0.39 -0.04 3.68 3.94 1n2kA1 PRO 89 HD3 0.01 0.10 -0.05 -0.04 3.65 3.67 1n2kA1 GLY 90 H -0.63 0.49 0.24 -0.55 8.43 7.99 1n2kA1 GLY 90 HA2 -0.29 -0.04 0.35 -0.51 4.01 3.51 1n2kA1 GLY 90 HA3 -0.24 0.00 0.43 -0.51 4.01 3.69 1n2kA1 VAL 91 H -0.05 0.11 0.20 -0.55 8.24 7.95 1n2kA1 VAL 91 HA -0.19 0.25 0.90 -0.75 4.13 4.33 1n2kA1 VAL 91 HB -0.26 0.07 0.16 -0.04 2.12 2.06 1n2kA1 VAL 91 HG13 -0.10 -0.00 -0.06 -0.04 0.97 0.77 1n2kA1 VAL 91 HG23 0.10 -0.03 -0.04 -0.04 0.95 0.94 1n2kA1 LEU 92 H -0.26 0.18 0.14 -0.55 8.37 7.89 1n2kA1 LEU 92 HA -0.03 0.08 0.57 -0.75 4.35 4.22 1n2kA1 LEU 92 HB2 0.02 0.01 0.04 -0.04 1.64 1.67 1n2kA1 LEU 92 HB3 0.04 0.08 -0.02 -0.04 1.64 1.70 1n2kA1 LEU 92 HG -0.15 -0.01 -0.13 -0.04 1.64 1.30 1n2kA1 LEU 92 HD13 -0.12 0.03 -0.23 -0.04 0.93 0.57 1n2kA1 LEU 92 HD23 -0.09 0.02 -0.23 -0.04 0.89 0.55 1n2kA1 VAL 93 H -0.00 0.11 0.18 -0.55 8.24 7.98 1n2kA1 VAL 93 HA -0.08 0.22 0.84 -0.75 4.13 4.35 1n2kA1 VAL 93 HB -0.08 0.02 0.11 -0.04 2.12 2.13 1n2kA1 VAL 93 HG13 0.00 0.03 -0.08 -0.04 0.97 0.88 1n2kA1 VAL 93 HG23 -0.02 -0.04 -0.08 -0.04 0.95 0.77 1n2kA1 PRO 94 HA -0.28 0.12 0.43 -0.51 4.44 4.19 1n2kA1 PRO 94 HB2 -0.12 0.03 0.00 -0.04 2.28 2.15 1n2kA1 PRO 94 HB3 -0.88 0.13 0.12 -0.04 2.02 1.34 1n2kA1 PRO 94 HG2 -0.15 -0.07 0.07 -0.04 2.03 1.84 1n2kA1 PRO 94 HG3 -0.26 0.17 0.03 -0.04 2.03 1.92 1n2kA1 PRO 94 HD2 -0.21 0.04 0.22 -0.04 3.68 3.69 1n2kA1 PRO 94 HD3 -0.64 0.18 0.17 -0.04 3.65 3.31 1n2kA1 SER 95 H -0.06 0.05 -0.26 -0.55 8.46 7.64 1n2kA1 SER 95 HA 0.03 0.29 0.58 -0.75 4.49 4.64 1n2kA1 SER 95 HB2 0.01 -0.13 -0.36 -0.04 3.95 3.43 1n2kA1 SER 95 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 1n2kA1 SER 96 H 0.02 0.42 -0.52 -0.55 8.46 7.83 1n2kA1 SER 96 HA 0.01 0.05 0.51 -0.75 4.49 4.30 1n2kA1 SER 96 HB2 0.04 0.15 0.13 -0.04 3.95 4.24 1n2kA1 SER 96 HB3 0.00 -0.01 0.01 -0.04 3.93 3.90 1n2kA1 ARG 97 H 0.02 0.53 0.30 -0.55 8.46 8.77 1n2kA1 ARG 97 HA 0.09 0.06 0.53 -0.75 4.34 4.26 1n2kA1 ARG 97 HB2 0.03 0.01 -0.15 -0.04 1.90 1.75 1n2kA1 ARG 97 HB3 0.03 0.04 -0.12 -0.04 1.80 1.71 1n2kA1 ARG 97 HG2 0.06 -0.04 0.00 -0.04 1.67 1.66 1n2kA1 ARG 97 HG3 0.06 -0.06 0.02 -0.04 1.67 1.64 1n2kA1 ARG 97 HD2 0.02 0.23 0.01 -0.04 3.22 3.44 1n2kA1 ARG 97 HD3 0.03 -0.10 -0.02 -0.04 3.22 3.10 1n2kA1 GLY 98 H 0.00 0.02 -0.09 -0.55 8.43 7.81 1n2kA1 GLY 98 HA2 0.04 0.18 0.75 -0.51 4.01 4.47 1n2kA1 GLY 98 HA3 -0.10 0.11 0.32 -0.51 4.01 3.84 1n2kA1 GLY 99 H -0.51 0.36 0.14 -0.55 8.43 7.87 1n2kA1 GLY 99 HA2 -0.32 -0.03 0.11 -0.51 4.01 3.26 1n2kA1 GLY 99 HA3 -0.83 0.05 0.35 -0.51 4.01 3.07 1n2kA1 LEU 100 H -0.24 0.85 0.20 -0.55 8.37 8.63 1n2kA1 LEU 100 HA -0.18 0.02 0.44 -0.75 4.35 3.88 1n2kA1 LEU 100 HB2 -0.19 -0.09 0.16 -0.04 1.64 1.48 1n2kA1 LEU 100 HB3 0.02 0.11 0.19 -0.04 1.64 1.92 1n2kA1 LEU 100 HG 0.03 0.19 -0.25 -0.04 1.64 1.57 1n2kA1 LEU 100 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 1n2kA1 LEU 100 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1n2kA1 PRO 101 HA 0.11 -0.02 0.40 -0.51 4.44 4.43 1n2kA1 PRO 101 HB2 -0.00 -0.06 0.08 -0.04 2.28 2.25 1n2kA1 PRO 101 HB3 0.02 -0.05 0.12 -0.04 2.02 2.07 1n2kA1 PRO 101 HG2 -0.06 0.07 0.14 -0.04 2.03 2.14 1n2kA1 PRO 101 HG3 -0.07 0.05 0.15 -0.04 2.03 2.13 1n2kA1 PRO 101 HD2 -0.08 0.01 0.22 -0.04 3.68 3.79 1n2kA1 PRO 101 HD3 -0.16 0.23 0.33 -0.04 3.65 4.01 1n2kA1 LEU 102 H 0.19 0.08 0.17 -0.55 8.37 8.26 1n2kA1 LEU 102 HA 0.14 0.26 0.52 -0.75 4.35 4.52 1n2kA1 LEU 102 HB2 0.08 -0.13 0.10 -0.04 1.64 1.65 1n2kA1 LEU 102 HB3 0.07 0.05 0.07 -0.04 1.64 1.79 1n2kA1 LEU 102 HG 0.24 -0.06 0.01 -0.04 1.64 1.79 1n2kA1 LEU 102 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.81 1n2kA1 LEU 102 HD23 0.16 0.15 0.01 -0.04 0.89 1.17 1n2kA1 GLU 103 H 0.05 -0.03 -0.15 -0.55 8.60 7.93 1n2kA1 GLU 103 HA 0.02 0.07 0.34 -0.75 4.29 3.97 1n2kA1 GLU 103 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1n2kA1 GLU 103 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1n2kA1 GLU 103 HG2 0.02 -0.10 -0.02 -0.04 2.34 2.20 1n2kA1 GLU 103 HG3 0.00 0.07 -0.25 -0.04 2.34 2.12 1n2kA1 GLU 104 H 0.03 0.17 -0.73 -0.55 8.60 7.52 1n2kA1 GLU 104 HA -0.01 -0.04 0.40 -0.75 4.29 3.89 1n2kA1 GLU 104 HB2 0.02 0.32 -0.02 -0.04 2.09 2.36 1n2kA1 GLU 104 HB3 -0.02 -0.03 -0.12 -0.04 1.99 1.78 1n2kA1 GLU 104 HG2 -0.01 -0.14 -0.05 -0.04 2.34 2.10 1n2kA1 GLU 104 HG3 -0.04 -0.00 -0.01 -0.04 2.34 2.26 1n2kA1 VAL 105 H -0.03 0.10 0.12 -0.55 8.24 7.89 1n2kA1 VAL 105 HA -0.01 0.19 0.90 -0.75 4.13 4.45 1n2kA1 VAL 105 HB -0.05 0.06 0.02 -0.04 2.12 2.11 1n2kA1 VAL 105 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.87 1n2kA1 VAL 105 HG23 -0.04 -0.02 0.14 -0.04 0.95 0.99 1n2kA1 THR 106 H -0.02 0.21 0.13 -0.55 8.28 8.05 1n2kA1 THR 106 HA -0.05 0.32 0.45 -0.75 4.39 4.35 1n2kA1 THR 106 HB 0.00 -0.12 0.17 -0.04 4.32 4.33 1n2kA1 THR 106 HG23 0.11 0.04 -0.03 -0.04 1.22 1.30 1n2kA1 VAL 107 H -0.11 0.26 0.29 -0.55 8.24 8.14 1n2kA1 VAL 107 HA -0.20 0.12 0.46 -0.75 4.13 3.76 1n2kA1 VAL 107 HB -0.17 0.14 0.15 -0.04 2.12 2.20 1n2kA1 VAL 107 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.77 1n2kA1 VAL 107 HG23 -0.38 0.00 -0.02 -0.04 0.95 0.51 1n2kA1 ALA 108 H -0.20 0.07 -0.22 -0.55 8.40 7.51 1n2kA1 ALA 108 HA -0.26 0.09 0.39 -0.75 4.34 3.81 1n2kA1 ALA 108 HB3 -0.87 0.07 -0.13 -0.04 1.41 0.43 1n2kA1 GLU 109 H -0.17 0.12 -0.31 -0.55 8.60 7.70 1n2kA1 GLU 109 HA -0.10 0.10 0.49 -0.75 4.29 4.03 1n2kA1 GLU 109 HB2 -0.07 0.12 0.10 -0.04 2.09 2.20 1n2kA1 GLU 109 HB3 -0.05 0.00 -0.01 -0.04 1.99 1.89 1n2kA1 GLU 109 HG2 -0.03 -0.02 -0.15 -0.04 2.34 2.10 1n2kA1 GLU 109 HG3 -0.07 0.16 0.01 -0.04 2.34 2.41 1n2kA1 VAL 110 H -0.15 0.32 -0.21 -0.55 8.24 7.64 1n2kA1 VAL 110 HA -0.09 0.08 0.41 -0.75 4.13 3.78 1n2kA1 VAL 110 HB -0.12 0.10 -0.05 -0.04 2.12 2.01 1n2kA1 VAL 110 HG13 -0.10 0.03 -0.03 -0.04 0.97 0.83 1n2kA1 VAL 110 HG23 -0.22 0.00 -0.06 -0.04 0.95 0.64 1n2kA1 LEU 111 H -0.27 0.30 -0.31 -0.55 8.37 7.53 1n2kA1 LEU 111 HA -0.32 0.14 0.49 -0.75 4.35 3.90 1n2kA1 LEU 111 HB2 -0.45 0.02 0.05 -0.04 1.64 1.22 1n2kA1 LEU 111 HB3 -0.88 0.00 -0.07 -0.04 1.64 0.66 1n2kA1 LEU 111 HG -0.58 0.20 0.03 -0.04 1.64 1.26 1n2kA1 LEU 111 HD13 -1.31 -0.04 -0.11 -0.04 0.93 -0.56 1n2kA1 LEU 111 HD23 -0.68 0.00 -0.15 -0.04 0.89 0.03 1n2kA1 ALA 112 H -0.12 0.39 -0.22 -0.55 8.40 7.91 1n2kA1 ALA 112 HA 0.08 0.13 0.53 -0.75 4.34 4.33 1n2kA1 ALA 112 HB3 -0.01 0.04 0.17 -0.04 1.41 1.58 1n2kA1 ALA 113 H -0.02 0.36 -0.28 -0.55 8.40 7.92 1n2kA1 ALA 113 HA 0.04 0.01 0.44 -0.75 4.34 4.07 1n2kA1 ALA 113 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1n2kA1 ARG 114 H 0.03 0.18 -0.64 -0.55 8.46 7.48 1n2kA1 ARG 114 HA 0.05 0.05 0.57 -0.75 4.34 4.26 1n2kA1 ARG 114 HB2 0.01 -0.03 0.08 -0.04 1.90 1.93 1n2kA1 ARG 114 HB3 0.11 0.10 0.10 -0.04 1.80 2.07 1n2kA1 ARG 114 HG2 0.13 0.03 0.04 -0.04 1.67 1.84 1n2kA1 ARG 114 HG3 0.22 0.00 0.09 -0.04 1.67 1.95 1n2kA1 ARG 114 HD2 0.05 -0.06 0.11 -0.04 3.22 3.29 1n2kA1 ARG 114 HD3 0.04 -0.05 -0.12 -0.04 3.22 3.04 1n2kA1 GLY 115 H 0.11 0.29 -0.60 -0.55 8.43 7.69 1n2kA1 GLY 115 HA2 0.09 -0.02 0.28 -0.51 4.01 3.85 1n2kA1 GLY 115 HA3 0.06 0.06 0.62 -0.51 4.01 4.24 1n2kA1 TYR 116 H 0.26 0.18 0.15 -0.55 8.29 8.33 1n2kA1 TYR 116 HA 0.06 0.41 0.86 -0.75 4.56 5.13 1n2kA1 TYR 116 HB2 -0.02 0.08 -0.37 -0.04 3.06 2.71 1n2kA1 TYR 116 HB3 0.06 -0.14 -0.39 -0.04 2.98 2.47 1n2kA1 TYR 116 HD2 0.01 -0.04 -0.49 -0.04 7.15 6.59 1n2kA1 TYR 116 HE2 -0.10 0.03 -0.01 -0.04 6.85 6.72 1n2kA1 LEU 117 H 0.17 0.80 0.24 -0.55 8.37 9.04 1n2kA1 LEU 117 HA 0.45 0.05 0.70 -0.75 4.35 4.80 1n2kA1 LEU 117 HB2 0.16 0.08 0.01 -0.04 1.64 1.85 1n2kA1 LEU 117 HB3 0.21 -0.05 0.15 -0.04 1.64 1.90 1n2kA1 LEU 117 HG 0.17 -0.04 -0.13 -0.04 1.64 1.60 1n2kA1 LEU 117 HD13 0.24 -0.01 0.01 -0.04 0.93 1.14 1n2kA1 LEU 117 HD23 0.05 0.02 -0.07 -0.04 0.89 0.86 1n2kA1 THR 118 H -0.36 0.22 0.18 -0.55 8.28 7.77 1n2kA1 THR 118 HA 0.25 0.22 0.91 -0.75 4.39 5.01 1n2kA1 THR 118 HB 0.07 -0.05 0.10 -0.04 4.32 4.39 1n2kA1 THR 118 HG23 -0.04 0.10 -0.04 -0.04 1.22 1.20 1n2kA1 GLY 119 H 0.26 0.65 0.39 -0.55 8.43 9.18 1n2kA1 GLY 119 HA2 0.36 0.15 0.71 -0.51 4.01 4.72 1n2kA1 GLY 119 HA3 0.19 0.00 0.27 -0.51 4.01 3.97 1n2kA1 MET 120 H 0.21 0.52 0.23 -0.55 8.47 8.87 1n2kA1 MET 120 HA -0.09 0.28 1.11 -0.75 4.52 5.07 1n2kA1 MET 120 HB2 -1.56 -0.03 -0.03 -0.04 2.15 0.49 1n2kA1 MET 120 HB3 -0.46 -0.03 0.09 -0.04 2.03 1.59 1n2kA1 MET 120 HG2 -0.22 -0.04 -0.35 -0.04 2.63 1.99 1n2kA1 MET 120 HG3 -0.41 0.08 0.03 -0.04 2.56 2.22 1n2kA1 MET 120 HE3 0.08 0.05 -0.46 -0.04 2.10 1.73 1n2kA1 ALA 121 H -0.13 0.60 0.27 -0.55 8.40 8.59 1n2kA1 ALA 121 HA -0.43 0.36 1.05 -0.75 4.34 4.56 1n2kA1 ALA 121 HB3 -0.05 -0.04 0.02 -0.04 1.41 1.30 1n2kA1 GLY 122 H -0.40 0.47 0.33 -0.55 8.43 8.29 1n2kA1 GLY 122 HA2 -0.76 -0.15 0.34 -0.51 4.01 2.93 1n2kA1 GLY 122 HA3 -0.61 0.38 1.04 -0.51 4.01 4.31 1n2kA1 LYS 123 H -0.52 0.64 0.23 -0.55 8.42 8.22 1n2kA1 LYS 123 HA 0.14 0.17 0.53 -0.75 4.32 4.41 1n2kA1 LYS 123 HB2 -0.10 -0.10 -0.01 -0.04 1.87 1.62 1n2kA1 LYS 123 HB3 -0.12 0.10 -0.03 -0.04 1.79 1.70 1n2kA1 LYS 123 HG2 0.10 0.07 -0.51 -0.04 1.46 1.08 1n2kA1 LYS 123 HG3 0.09 -0.04 -0.36 -0.04 1.46 1.11 1n2kA1 LYS 123 HD2 0.06 -0.10 -0.09 -0.04 1.69 1.52 1n2kA1 LYS 123 HD3 0.03 0.09 -0.13 -0.04 1.68 1.63 1n2kA1 LYS 123 HE2 0.21 0.12 -0.16 -0.04 2.99 3.12 1n2kA1 LYS 123 HE3 -0.14 -0.16 -0.12 -0.04 2.99 2.53 1n2kA1 TRP 124 H 0.28 0.19 0.06 -0.55 7.97 7.95 1n2kA1 TRP 124 HA 0.01 0.17 0.70 -0.75 4.62 4.75 1n2kA1 TRP 124 HB2 -0.11 0.07 -0.03 -0.04 3.23 3.12 1n2kA1 TRP 124 HB3 0.01 -0.05 0.18 -0.04 3.23 3.33 1n2kA1 TRP 124 HD1 0.06 0.08 -0.02 -0.04 7.22 7.30 1n2kA1 TRP 124 HE1 0.08 0.42 -0.26 -0.04 10.20 10.40 1n2kA1 TRP 124 HE3 -0.07 0.02 -0.03 -0.04 7.59 7.47 1n2kA1 TRP 124 HZ2 0.08 0.22 -0.08 -0.04 7.44 7.62 1n2kA1 TRP 124 HZ3 0.19 -0.05 -0.05 -0.04 7.13 7.19 1n2kA1 TRP 124 HH2 0.15 0.00 -0.06 -0.04 7.19 7.24 1n2kA1 HIS 125 H 0.31 0.37 -0.11 -0.55 8.41 8.44 1n2kA1 HIS 125 HA 0.09 0.08 0.45 -0.75 4.63 4.50 1n2kA1 HIS 125 HB2 0.04 -0.11 -0.26 -0.04 3.26 2.88 1n2kA1 HIS 125 HB3 -0.07 0.16 0.10 -0.04 3.20 3.35 1n2kA1 HIS 125 HD2 0.06 0.03 0.09 -0.04 6.97 7.11 1n2kA1 HIS 125 HE1 0.03 -0.05 0.09 -0.04 7.75 7.77 1n2kA1 LEU 126 H -0.85 0.16 -0.33 -0.55 8.37 6.81 1n2kA1 LEU 126 HA -0.37 0.16 0.90 -0.75 4.35 4.28 1n2kA1 LEU 126 HB2 -2.45 0.06 -0.01 -0.04 1.64 -0.80 1n2kA1 LEU 126 HB3 -0.59 -0.05 0.20 -0.04 1.64 1.15 1n2kA1 LEU 126 HG -0.78 0.22 -0.27 -0.04 1.64 0.76 1n2kA1 LEU 126 HD13 -0.96 -0.01 -0.11 -0.04 0.93 -0.19 1n2kA1 LEU 126 HD23 -0.33 -0.02 -0.02 -0.04 0.89 0.47 1n2kA1 GLY 127 H 0.12 0.03 -0.20 -0.55 8.43 7.84 1n2kA1 GLY 127 HA2 0.13 0.06 0.37 -0.51 4.01 4.06 1n2kA1 GLY 127 HA3 0.02 0.10 0.83 -0.51 4.01 4.45 1n2kA1 VAL 128 H 0.32 0.13 0.13 -0.55 8.24 8.27 1n2kA1 VAL 128 HA 0.30 0.15 0.77 -0.75 4.13 4.61 1n2kA1 VAL 128 HB 0.24 0.12 0.13 -0.04 2.12 2.56 1n2kA1 VAL 128 HG13 0.15 0.04 0.00 -0.04 0.97 1.12 1n2kA1 VAL 128 HG23 0.33 -0.03 -0.11 -0.04 0.95 1.10 1n2kA1 GLY 129 H 0.35 0.10 0.08 -0.55 8.43 8.41 1n2kA1 GLY 129 HA2 0.27 0.22 0.27 -0.51 4.01 4.27 1n2kA1 GLY 129 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 1n2kA1 PRO 130 HA 0.02 0.12 0.41 -0.51 4.44 4.48 1n2kA1 PRO 130 HB2 -0.07 -0.22 0.24 -0.04 2.28 2.20 1n2kA1 PRO 130 HB3 -0.02 0.05 0.11 -0.04 2.02 2.13 1n2kA1 PRO 130 HG2 -0.04 0.04 0.11 -0.04 2.03 2.09 1n2kA1 PRO 130 HG3 0.01 0.07 0.10 -0.04 2.03 2.18 1n2kA1 PRO 130 HD2 -0.20 0.06 0.18 -0.04 3.68 3.68 1n2kA1 PRO 130 HD3 0.05 0.26 0.22 -0.04 3.65 4.13 1n2kA1 GLU 131 H -0.06 0.09 0.07 -0.55 8.60 8.15 1n2kA1 GLU 131 HA 0.01 0.23 0.66 -0.75 4.29 4.43 1n2kA1 GLU 131 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.06 1n2kA1 GLU 131 HB3 -0.00 0.05 0.18 -0.04 1.99 2.18 1n2kA1 GLU 131 HG2 -0.03 -0.08 0.02 -0.04 2.34 2.21 1n2kA1 GLU 131 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.30 1n2kA1 GLY 132 H 0.01 0.27 -0.91 -0.55 8.43 7.26 1n2kA1 GLY 132 HA2 0.08 0.28 0.30 -0.51 4.01 4.16 1n2kA1 GLY 132 HA3 0.07 0.10 0.58 -0.51 4.01 4.26 1n2kA1 ALA 133 H -0.15 -0.06 -0.20 -0.55 8.40 7.45 1n2kA1 ALA 133 HA -0.38 0.11 0.22 -0.75 4.34 3.54 1n2kA1 ALA 133 HB3 -0.49 -0.02 -0.00 -0.04 1.41 0.86 1n2kA1 PHE 134 H 0.05 0.22 -0.68 -0.55 8.34 7.37 1n2kA1 PHE 134 HA 0.18 0.24 0.67 -0.75 4.62 4.96 1n2kA1 PHE 134 HB2 0.21 -0.12 -0.86 -0.04 3.15 2.33 1n2kA1 PHE 134 HB3 0.29 0.12 -0.16 -0.04 3.06 3.27 1n2kA1 PHE 134 HD2 0.11 0.07 -0.39 -0.04 7.28 7.02 1n2kA1 PHE 134 HE2 0.03 0.03 -0.17 -0.04 7.38 7.23 1n2kA1 PHE 134 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.18 1n2kA1 LEU 135 H 0.15 0.34 -0.25 -0.55 8.37 8.06 1n2kA1 LEU 135 HA -0.57 0.10 0.41 -0.75 4.35 3.54 1n2kA1 LEU 135 HB2 -0.13 0.13 0.10 -0.04 1.64 1.70 1n2kA1 LEU 135 HB3 -0.37 0.00 0.04 -0.04 1.64 1.27 1n2kA1 LEU 135 HG 0.05 -0.06 0.11 -0.04 1.64 1.69 1n2kA1 LEU 135 HD13 0.02 0.03 0.08 -0.04 0.93 1.01 1n2kA1 LEU 135 HD23 -0.11 0.00 0.04 -0.04 0.89 0.79 1n2kA1 PRO 136 HA -0.79 0.04 0.31 -0.51 4.44 3.49 1n2kA1 PRO 136 HB2 -1.02 0.05 -0.04 -0.04 2.28 1.23 1n2kA1 PRO 136 HB3 -0.86 -0.03 -0.03 -0.04 2.02 1.07 1n2kA1 PRO 136 HG2 -2.55 0.02 -0.05 -0.04 2.03 -0.58 1n2kA1 PRO 136 HG3 -2.55 0.03 0.02 -0.04 2.03 -0.52 1n2kA1 PRO 136 HD2 -1.34 0.15 0.11 -0.04 3.68 2.55 1n2kA1 PRO 136 HD3 -2.07 0.13 0.17 -0.04 3.65 1.84 1n2kA1 PRO 137 HA -0.03 0.37 0.41 -0.51 4.44 4.68 1n2kA1 PRO 137 HB2 -0.50 0.04 -0.11 -0.04 2.28 1.66 1n2kA1 PRO 137 HB3 -0.13 0.04 0.02 -0.04 2.02 1.91 1n2kA1 PRO 137 HG2 -0.10 -0.04 -0.21 -0.04 2.03 1.63 1n2kA1 PRO 137 HG3 -0.02 0.03 -0.10 -0.04 2.03 1.90 1n2kA1 PRO 137 HD2 -0.39 0.11 -0.35 -0.04 3.68 3.01 1n2kA1 PRO 137 HD3 -0.50 0.07 -0.07 -0.04 3.65 3.11 1n2kA1 HIS 138 H -0.23 0.51 -0.41 -0.55 8.41 7.74 1n2kA1 HIS 138 HA 0.01 0.08 0.64 -0.75 4.63 4.61 1n2kA1 HIS 138 HB2 0.01 0.21 -0.12 -0.04 3.26 3.32 1n2kA1 HIS 138 HB3 0.01 -0.06 0.08 -0.04 3.20 3.19 1n2kA1 HIS 138 HD2 -0.00 -0.00 -0.11 -0.04 6.97 6.81 1n2kA1 HIS 138 HE1 -0.04 0.06 -0.23 -0.04 7.75 7.50 1n2kA1 GLN 139 H 0.03 0.37 -0.32 -0.55 8.47 8.01 1n2kA1 GLN 139 HA 0.13 0.27 0.89 -0.75 4.36 4.89 1n2kA1 GLN 139 HB2 0.23 -0.02 -0.01 -0.04 2.15 2.31 1n2kA1 GLN 139 HB3 0.30 -0.14 0.13 -0.04 2.02 2.26 1n2kA1 GLN 139 HG2 0.29 0.05 -0.33 -0.04 2.40 2.37 1n2kA1 GLN 139 HG3 0.62 0.00 -0.13 -0.04 2.39 2.85 1n2kA1 GLN 139 HE21 0.18 0.23 -0.31 -0.04 6.97 7.02 1n2kA1 GLN 139 HE22 0.33 0.10 -0.16 -0.04 7.69 7.92 1n2kA1 GLY 140 H 0.04 0.27 -0.35 -0.55 8.43 7.84 1n2kA1 GLY 140 HA2 -0.03 0.05 0.14 -0.51 4.01 3.65 1n2kA1 GLY 140 HA3 -0.16 0.05 0.66 -0.51 4.01 4.05 1n2kA1 PHE 141 H 0.11 0.37 -0.12 -0.55 8.34 8.14 1n2kA1 PHE 141 HA -0.03 0.06 0.65 -0.75 4.62 4.55 1n2kA1 PHE 141 HB2 -0.10 -0.01 -0.23 -0.04 3.15 2.77 1n2kA1 PHE 141 HB3 0.05 0.13 -0.17 -0.04 3.06 3.03 1n2kA1 PHE 141 HD2 -0.00 0.01 -0.18 -0.04 7.28 7.06 1n2kA1 PHE 141 HE2 0.17 0.02 -0.10 -0.04 7.38 7.43 1n2kA1 PHE 141 HZ 0.15 -0.02 -0.07 -0.04 7.32 7.34 1n2kA1 HIS 142 H 0.02 0.17 0.11 -0.55 8.41 8.16 1n2kA1 HIS 142 HA 0.09 0.07 0.48 -0.75 4.63 4.52 1n2kA1 HIS 142 HB2 0.14 0.25 0.29 -0.04 3.26 3.90 1n2kA1 HIS 142 HB3 0.09 -0.06 0.06 -0.04 3.20 3.24 1n2kA1 HIS 142 HD2 0.06 0.00 -0.14 -0.04 6.97 6.85 1n2kA1 HIS 142 HE1 0.08 0.31 0.19 -0.04 7.75 8.29 1n2kA1 ARG 143 H 0.32 0.34 0.18 -0.55 8.46 8.75 1n2kA1 ARG 143 HA 0.23 0.18 0.88 -0.75 4.34 4.88 1n2kA1 ARG 143 HB2 0.32 -0.02 0.06 -0.04 1.90 2.22 1n2kA1 ARG 143 HB3 0.47 -0.04 0.06 -0.04 1.80 2.24 1n2kA1 ARG 143 HG2 0.15 0.05 -0.14 -0.04 1.67 1.69 1n2kA1 ARG 143 HG3 0.19 0.03 -0.11 -0.04 1.67 1.74 1n2kA1 ARG 143 HD2 -0.10 -0.00 -0.05 -0.04 3.22 3.02 1n2kA1 ARG 143 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 1n2kA1 PHE 144 H 0.18 0.21 0.17 -0.55 8.34 8.35 1n2kA1 PHE 144 HA -0.21 0.30 0.74 -0.75 4.62 4.70 1n2kA1 PHE 144 HB2 -0.16 0.09 -0.17 -0.04 3.15 2.86 1n2kA1 PHE 144 HB3 -0.13 -0.07 -0.04 -0.04 3.06 2.77 1n2kA1 PHE 144 HD2 -0.27 0.10 -0.05 -0.04 7.28 7.02 1n2kA1 PHE 144 HE2 -0.21 0.08 -0.21 -0.04 7.38 7.00 1n2kA1 PHE 144 HZ -0.14 -0.00 -0.41 -0.04 7.32 6.72 1n2kA1 LEU 145 H -0.77 0.57 0.26 -0.55 8.37 7.89 1n2kA1 LEU 145 HA -0.77 0.35 0.91 -0.75 4.35 4.08 1n2kA1 LEU 145 HB2 -0.68 0.02 -0.06 -0.04 1.64 0.88 1n2kA1 LEU 145 HB3 -1.07 -0.04 0.15 -0.04 1.64 0.63 1n2kA1 LEU 145 HG -0.10 -0.07 -0.22 -0.04 1.64 1.21 1n2kA1 LEU 145 HD13 -0.24 0.04 -0.03 -0.04 0.93 0.66 1n2kA1 LEU 145 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 1n2kA1 GLY 146 H -0.74 0.63 0.26 -0.55 8.43 8.04 1n2kA1 GLY 146 HA2 0.17 -0.08 0.33 -0.51 4.01 3.92 1n2kA1 GLY 146 HA3 -0.08 0.19 0.71 -0.51 4.01 4.32 1n2kA1 ILE 147 H 0.22 0.06 0.06 -0.55 8.25 8.04 1n2kA1 ILE 147 HA -0.08 0.38 0.85 -0.75 4.18 4.57 1n2kA1 ILE 147 HB 0.11 -0.04 0.10 -0.04 1.89 2.01 1n2kA1 ILE 147 HG12 -0.14 0.17 -0.18 -0.04 1.49 1.29 1n2kA1 ILE 147 HG13 -0.02 -0.16 -0.03 -0.04 1.21 0.96 1n2kA1 ILE 147 HG23 -0.25 -0.07 -0.02 -0.04 0.93 0.55 1n2kA1 ILE 147 HD13 -0.44 -0.02 -0.06 -0.04 0.88 0.32 1n2kA1 PRO 148 HA 0.20 0.08 0.49 -0.51 4.44 4.69 1n2kA1 PRO 148 HB2 -0.46 0.01 0.00 -0.04 2.28 1.79 1n2kA1 PRO 148 HB3 0.09 0.06 0.11 -0.04 2.02 2.23 1n2kA1 PRO 148 HG2 -0.14 0.05 0.10 -0.04 2.03 2.01 1n2kA1 PRO 148 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1n2kA1 PRO 148 HD2 -0.57 0.10 0.27 -0.04 3.68 3.44 1n2kA1 PRO 148 HD3 -0.15 0.31 0.43 -0.04 3.65 4.20 1n2kA1 TYR 149 H -0.31 0.26 -0.38 -0.55 8.29 7.31 1n2kA1 TYR 149 HA -0.09 -0.02 0.46 -0.75 4.56 4.15 1n2kA1 TYR 149 HB2 -0.31 -0.08 0.16 -0.04 3.06 2.79 1n2kA1 TYR 149 HB3 -0.01 0.10 0.04 -0.04 2.98 3.07 1n2kA1 TYR 149 HD2 0.01 0.13 -0.25 -0.04 7.15 7.00 1n2kA1 TYR 149 HE2 0.02 0.13 0.04 -0.04 6.85 7.00 1n2kA1 SER 150 H -0.53 0.16 0.14 -0.55 8.46 7.69 1n2kA1 SER 150 HA -0.16 0.06 0.44 -0.75 4.49 4.07 1n2kA1 SER 150 HB2 -0.20 0.01 0.16 -0.04 3.95 3.87 1n2kA1 SER 150 HB3 -0.45 -0.04 0.06 -0.04 3.93 3.46 1n2kA1 HIS 151 H -0.03 0.15 0.18 -0.55 8.41 8.17 1n2kA1 HIS 151 HA -0.13 0.17 0.37 -0.75 4.63 4.29 1n2kA1 HIS 151 HB2 -0.31 0.02 0.13 -0.04 3.26 3.05 1n2kA1 HIS 151 HB3 -0.44 -0.03 0.12 -0.04 3.20 2.81 1n2kA1 HIS 151 HD2 -0.15 -0.04 -0.12 -0.04 6.97 6.61 1n2kA1 HIS 151 HE1 0.21 0.12 -0.11 -0.04 7.75 7.93 1n2kA1 ASP 152 H -0.32 -0.04 -0.55 -0.55 8.40 6.95 1n2kA1 ASP 152 HA -0.18 0.23 0.80 -0.75 4.63 4.72 1n2kA1 ASP 152 HB2 -0.06 -0.13 0.05 -0.04 2.71 2.53 1n2kA1 ASP 152 HB3 -0.30 0.47 0.09 -0.04 2.70 2.92 1n2kA1 GLN 153 H -0.04 0.43 -0.22 -0.55 8.47 8.09 1n2kA1 GLN 153 HA -0.03 -0.01 0.62 -0.75 4.36 4.18 1n2kA1 GLN 153 HB2 -0.04 0.20 0.21 -0.04 2.15 2.47 1n2kA1 GLN 153 HB3 -0.26 -0.03 0.17 -0.04 2.02 1.86 1n2kA1 GLN 153 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 1n2kA1 GLN 153 HG3 -0.07 -0.13 0.02 -0.04 2.39 2.17 1n2kA1 GLN 153 HE21 0.08 0.57 0.26 -0.04 6.97 7.84 1n2kA1 GLN 153 HE22 -0.03 -0.07 0.05 -0.04 7.69 7.60 1n2kA1 GLY 154 H -0.01 0.28 -0.02 -0.55 8.43 8.14 1n2kA1 GLY 154 HA2 -0.00 0.03 0.22 -0.51 4.01 3.75 1n2kA1 GLY 154 HA3 0.02 0.10 0.37 -0.51 4.01 3.98 1n2kA1 PRO 155 HA 0.02 0.19 0.30 -0.51 4.44 4.44 1n2kA1 PRO 155 HB2 0.02 -0.10 0.03 -0.04 2.28 2.19 1n2kA1 PRO 155 HB3 0.02 -0.09 0.12 -0.04 2.02 2.03 1n2kA1 PRO 155 HG2 -0.00 0.01 0.05 -0.04 2.03 2.04 1n2kA1 PRO 155 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1n2kA1 PRO 155 HD2 -0.00 0.17 -0.16 -0.04 3.68 3.65 1n2kA1 PRO 155 HD3 0.01 -0.04 0.17 -0.04 3.65 3.74 1n2kA1 CYS 156 H 0.02 0.67 0.12 -0.55 8.50 8.77 1n2kA1 CYS 156 HA -0.01 0.17 0.88 -0.75 4.58 4.86 1n2kA1 CYS 156 HB2 -0.04 -0.06 0.13 -0.04 2.97 2.96 1n2kA1 CYS 156 HB3 -0.05 0.21 -0.12 -0.04 2.97 2.96 1n2kA1 GLN 157 H 0.03 0.17 0.09 -0.55 8.47 8.21 1n2kA1 GLN 157 HA 0.04 0.08 0.40 -0.75 4.36 4.13 1n2kA1 GLN 157 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 1n2kA1 GLN 157 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1n2kA1 GLN 157 HG2 0.03 0.01 0.07 -0.04 2.40 2.47 1n2kA1 GLN 157 HG3 0.04 -0.03 0.14 -0.04 2.39 2.50 1n2kA1 GLN 157 HE21 0.03 0.01 0.05 -0.04 6.97 7.02 1n2kA1 GLN 157 HE22 0.03 0.00 0.04 -0.04 7.69 7.72 1n2kA1 ASN 158 H 0.03 0.03 -0.21 -0.55 8.53 7.84 1n2kA1 ASN 158 HA 0.04 0.19 0.69 -0.75 4.76 4.92 1n2kA1 ASN 158 HB2 0.05 0.02 0.01 -0.04 2.88 2.91 1n2kA1 ASN 158 HB3 0.04 0.02 0.04 -0.04 2.79 2.86 1n2kA1 ASN 158 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1n2kA1 ASN 158 HD22 0.04 0.05 -0.01 -0.04 7.74 7.77 1n2kA1 LEU 159 H 0.01 0.01 -0.32 -0.55 8.37 7.52 1n2kA1 LEU 159 HA 0.02 0.04 0.42 -0.75 4.35 4.08 1n2kA1 LEU 159 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 1n2kA1 LEU 159 HB3 -0.07 0.01 -0.06 -0.04 1.64 1.48 1n2kA1 LEU 159 HG -0.02 -0.04 0.05 -0.04 1.64 1.59 1n2kA1 LEU 159 HD13 -0.08 0.00 0.04 -0.04 0.93 0.85 1n2kA1 LEU 159 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 1n2kA1 THR 160 H 0.03 0.12 0.14 -0.55 8.28 8.03 1n2kA1 THR 160 HA 0.04 0.15 0.61 -0.75 4.39 4.43 1n2kA1 THR 160 HB 0.11 0.07 -0.11 -0.04 4.32 4.35 1n2kA1 THR 160 HG23 0.21 -0.01 0.06 -0.04 1.22 1.44 1n2kA1 CYS 161 H 0.00 0.49 0.16 -0.55 8.50 8.60 1n2kA1 CYS 161 HA -0.26 0.05 0.70 -0.75 4.58 4.32 1n2kA1 CYS 161 HB2 0.01 0.10 -0.03 -0.04 2.97 3.01 1n2kA1 CYS 161 HB3 -0.46 0.10 0.07 -0.04 2.97 2.64 1n2kA1 PHE 162 H 0.12 0.47 0.14 -0.55 8.34 8.51 1n2kA1 PHE 162 HA -0.01 0.28 0.94 -0.75 4.62 5.07 1n2kA1 PHE 162 HB2 0.03 -0.03 0.09 -0.04 3.15 3.20 1n2kA1 PHE 162 HB3 0.03 0.06 -0.02 -0.04 3.06 3.09 1n2kA1 PHE 162 HD2 0.04 0.03 -0.08 -0.04 7.28 7.22 1n2kA1 PHE 162 HE2 0.03 -0.02 -0.17 -0.04 7.38 7.18 1n2kA1 PHE 162 HZ 0.01 -0.01 -0.24 -0.04 7.32 7.04 1n2kA1 PRO 163 HA 0.17 0.11 0.27 -0.51 4.44 4.48 1n2kA1 PRO 163 HB2 0.18 0.04 0.03 -0.04 2.28 2.50 1n2kA1 PRO 163 HB3 0.25 0.07 0.09 -0.04 2.02 2.39 1n2kA1 PRO 163 HG2 0.11 0.03 -0.02 -0.04 2.03 2.11 1n2kA1 PRO 163 HG3 0.05 -0.18 0.09 -0.04 2.03 1.96 1n2kA1 PRO 163 HD2 0.13 0.09 0.05 -0.04 3.68 3.91 1n2kA1 PRO 163 HD3 -0.12 0.25 0.14 -0.04 3.65 3.87 1n2kA1 PRO 164 HA 0.17 0.04 0.41 -0.51 4.44 4.56 1n2kA1 PRO 164 HB2 0.08 0.06 -0.00 -0.04 2.28 2.38 1n2kA1 PRO 164 HB3 0.08 0.02 0.11 -0.04 2.02 2.19 1n2kA1 PRO 164 HG2 0.07 -0.04 0.12 -0.04 2.03 2.14 1n2kA1 PRO 164 HG3 0.06 0.05 0.09 -0.04 2.03 2.18 1n2kA1 PRO 164 HD2 0.07 0.15 0.42 -0.04 3.68 4.28 1n2kA1 PRO 164 HD3 0.07 0.08 0.13 -0.04 3.65 3.89 1n2kA1 ALA 165 H 0.10 0.16 0.01 -0.55 8.40 8.12 1n2kA1 ALA 165 HA 0.13 0.15 0.60 -0.75 4.34 4.47 1n2kA1 ALA 165 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1n2kA1 THR 166 H 0.13 0.69 0.14 -0.55 8.28 8.69 1n2kA1 THR 166 HA 0.10 0.15 0.71 -0.75 4.39 4.59 1n2kA1 THR 166 HB 0.27 -0.14 0.26 -0.04 4.32 4.67 1n2kA1 THR 166 HG23 0.12 0.03 0.00 -0.04 1.22 1.33 1n2kA1 PRO 167 HA 0.06 0.25 0.50 -0.51 4.44 4.74 1n2kA1 PRO 167 HB2 0.07 -0.09 -0.04 -0.04 2.28 2.17 1n2kA1 PRO 167 HB3 0.06 0.27 0.12 -0.04 2.02 2.43 1n2kA1 PRO 167 HG2 0.06 -0.03 0.10 -0.04 2.03 2.11 1n2kA1 PRO 167 HG3 0.06 0.10 0.06 -0.04 2.03 2.21 1n2kA1 PRO 167 HD2 0.08 0.00 0.23 -0.04 3.68 3.95 1n2kA1 PRO 167 HD3 0.07 0.39 0.48 -0.04 3.65 4.55 1n2kA1 CYS 168 H 0.04 0.59 0.23 -0.55 8.50 8.81 1n2kA1 CYS 168 HA 0.09 0.01 0.69 -0.75 4.58 4.63 1n2kA1 CYS 168 HB2 -0.00 0.14 0.14 -0.04 2.97 3.21 1n2kA1 CYS 168 HB3 -0.02 -0.04 0.03 -0.04 2.97 2.90 1n2kA1 ASP 169 H 0.17 0.10 0.19 -0.55 8.40 8.30 1n2kA1 ASP 169 HA 0.12 0.10 0.46 -0.75 4.63 4.56 1n2kA1 ASP 169 HB2 0.13 -0.02 0.11 -0.04 2.71 2.89 1n2kA1 ASP 169 HB3 0.13 0.06 0.13 -0.04 2.70 2.98 1n2kA1 GLY 170 H 0.11 0.16 0.12 -0.55 8.43 8.27 1n2kA1 GLY 170 HA2 0.10 0.03 0.40 -0.51 4.01 4.03 1n2kA1 GLY 170 HA3 0.27 0.12 0.55 -0.51 4.01 4.43 1n2kA1 GLY 171 H 0.12 0.40 -0.64 -0.55 8.43 7.77 1n2kA1 GLY 171 HA2 0.06 -0.01 0.14 -0.51 4.01 3.68 1n2kA1 GLY 171 HA3 0.06 0.12 0.49 -0.51 4.01 4.17 1n2kA1 CYS 172 H 0.20 -0.01 -0.66 -0.55 8.50 7.49 1n2kA1 CYS 172 HA 0.21 -0.01 0.23 -0.75 4.58 4.25 1n2kA1 CYS 172 HB2 0.01 0.09 -0.07 -0.04 2.97 2.95 1n2kA1 CYS 172 HB3 0.01 0.29 0.29 -0.04 2.97 3.51 1n2kA1 ASP 173 H 0.04 0.56 0.21 -0.55 8.40 8.67 1n2kA1 ASP 173 HA 0.04 -0.02 0.49 -0.75 4.63 4.39 1n2kA1 ASP 173 HB2 0.00 -0.16 0.26 -0.04 2.71 2.78 1n2kA1 ASP 173 HB3 0.00 0.08 -0.02 -0.04 2.70 2.71 1n2kA1 GLN 174 H 0.03 0.09 0.20 -0.55 8.47 8.24 1n2kA1 GLN 174 HA 0.02 0.10 0.52 -0.75 4.36 4.24 1n2kA1 GLN 174 HB2 0.02 -0.01 0.06 -0.04 2.15 2.18 1n2kA1 GLN 174 HB3 0.02 -0.09 0.15 -0.04 2.02 2.06 1n2kA1 GLN 174 HG2 0.03 0.16 0.09 -0.04 2.40 2.64 1n2kA1 GLN 174 HG3 0.02 -0.04 0.05 -0.04 2.39 2.39 1n2kA1 GLN 174 HE21 0.03 -0.15 0.09 -0.04 6.97 6.90 1n2kA1 GLN 174 HE22 0.04 0.07 -0.01 -0.04 7.69 7.75 1n2kA1 GLY 175 H 0.01 0.12 0.18 -0.55 8.43 8.19 1n2kA1 GLY 175 HA2 0.01 0.00 0.34 -0.51 4.01 3.86 1n2kA1 GLY 175 HA3 0.01 0.03 0.41 -0.51 4.01 3.95 1n2kA1 LEU 176 H 0.01 0.10 -0.22 -0.55 8.37 7.71 1n2kA1 LEU 176 HA -0.00 0.15 0.90 -0.75 4.35 4.65 1n2kA1 LEU 176 HB2 -0.01 0.05 -0.12 -0.04 1.64 1.52 1n2kA1 LEU 176 HB3 -0.01 0.11 0.00 -0.04 1.64 1.70 1n2kA1 LEU 176 HG -0.01 0.13 -0.40 -0.04 1.64 1.31 1n2kA1 LEU 176 HD13 -0.06 0.00 -0.20 -0.04 0.93 0.63 1n2kA1 LEU 176 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.80 1n2kA1 VAL 177 H 0.01 0.08 0.10 -0.55 8.24 7.89 1n2kA1 VAL 177 HA -0.01 0.12 0.49 -0.75 4.13 3.97 1n2kA1 VAL 177 HB 0.01 -0.14 0.06 -0.04 2.12 2.02 1n2kA1 VAL 177 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 1n2kA1 VAL 177 HG23 -0.02 0.11 0.05 -0.04 0.95 1.05 1n2kA1 PRO 178 HA -0.04 -0.00 0.39 -0.51 4.44 4.28 1n2kA1 PRO 178 HB2 -0.21 0.01 -0.16 -0.04 2.28 1.88 1n2kA1 PRO 178 HB3 -0.16 -0.04 0.03 -0.04 2.02 1.82 1n2kA1 PRO 178 HG2 -0.37 0.13 0.07 -0.04 2.03 1.82 1n2kA1 PRO 178 HG3 -0.09 -0.04 0.08 -0.04 2.03 1.94 1n2kA1 PRO 178 HD2 -0.11 0.23 0.22 -0.04 3.68 3.98 1n2kA1 PRO 178 HD3 -0.04 0.08 0.20 -0.04 3.65 3.84 1n2kA1 ILE 179 H -0.03 0.07 0.07 -0.55 8.25 7.81 1n2kA1 ILE 179 HA 0.05 0.16 0.46 -0.75 4.18 4.09 1n2kA1 ILE 179 HB -0.09 -0.03 -0.03 -0.04 1.89 1.70 1n2kA1 ILE 179 HG12 -0.08 0.02 0.07 -0.04 1.49 1.47 1n2kA1 ILE 179 HG13 -0.12 -0.10 0.08 -0.04 1.21 1.03 1n2kA1 ILE 179 HG23 0.09 0.01 -0.12 -0.04 0.93 0.86 1n2kA1 ILE 179 HD13 -0.16 0.03 0.02 -0.04 0.88 0.73 1n2kA1 PRO 180 HA -0.10 0.19 0.84 -0.51 4.44 4.87 1n2kA1 PRO 180 HB2 -0.06 -0.05 -0.11 -0.04 2.28 2.02 1n2kA1 PRO 180 HB3 -0.05 0.10 -0.01 -0.04 2.02 2.02 1n2kA1 PRO 180 HG2 -0.16 -0.06 0.18 -0.04 2.03 1.95 1n2kA1 PRO 180 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1n2kA1 PRO 180 HD2 -0.16 -0.02 0.27 -0.04 3.68 3.73 1n2kA1 PRO 180 HD3 0.02 0.41 0.24 -0.04 3.65 4.28 1n2kA1 LEU 181 H -0.10 0.74 0.24 -0.55 8.37 8.70 1n2kA1 LEU 181 HA -0.13 0.13 0.61 -0.75 4.35 4.20 1n2kA1 LEU 181 HB2 -0.14 -0.03 -0.03 -0.04 1.64 1.39 1n2kA1 LEU 181 HB3 -0.12 -0.07 0.18 -0.04 1.64 1.59 1n2kA1 LEU 181 HG -0.16 0.04 -0.20 -0.04 1.64 1.28 1n2kA1 LEU 181 HD13 -0.15 0.02 -0.13 -0.04 0.93 0.62 1n2kA1 LEU 181 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.58 1n2kA1 LEU 182 H -0.15 0.50 0.09 -0.55 8.37 8.26 1n2kA1 LEU 182 HA -0.11 0.05 0.58 -0.75 4.35 4.11 1n2kA1 LEU 182 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 1n2kA1 LEU 182 HB3 -0.03 0.14 -0.38 -0.04 1.64 1.34 1n2kA1 LEU 182 HG -0.04 0.01 -0.09 -0.04 1.64 1.48 1n2kA1 LEU 182 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 1n2kA1 LEU 182 HD23 -0.03 -0.04 -0.39 -0.04 0.89 0.39 1n2kA1 ALA 183 H -0.11 0.99 0.18 -0.55 8.40 8.92 1n2kA1 ALA 183 HA -0.26 0.15 0.90 -0.75 4.34 4.37 1n2kA1 ALA 183 HB3 -0.08 -0.01 0.12 -0.04 1.41 1.39 1n2kA1 ASN 184 H -0.21 0.55 0.06 -0.55 8.53 8.39 1n2kA1 ASN 184 HA 0.19 0.02 0.31 -0.75 4.76 4.52 1n2kA1 ASN 184 HB2 0.01 0.10 -0.07 -0.04 2.88 2.88 1n2kA1 ASN 184 HB3 0.02 -0.00 0.21 -0.04 2.79 2.97 1n2kA1 ASN 184 HD21 0.08 0.00 0.06 -0.04 7.03 7.13 1n2kA1 ASN 184 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1n2kA1 LEU 185 H 0.00 0.11 0.28 -0.55 8.37 8.21 1n2kA1 LEU 185 HA 0.01 0.21 0.83 -0.75 4.35 4.65 1n2kA1 LEU 185 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.66 1n2kA1 LEU 185 HB3 0.01 0.03 0.13 -0.04 1.64 1.77 1n2kA1 LEU 185 HG -0.13 -0.08 -0.16 -0.04 1.64 1.23 1n2kA1 LEU 185 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 1n2kA1 LEU 185 HD23 -0.06 0.04 0.03 -0.04 0.89 0.86 1n2kA1 SER 186 H -0.01 0.52 0.08 -0.55 8.46 8.50 1n2kA1 SER 186 HA -0.00 0.20 1.00 -0.75 4.49 4.93 1n2kA1 SER 186 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1n2kA1 SER 186 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 1n2kA1 VAL 187 H -0.01 0.15 0.10 -0.55 8.24 7.93 1n2kA1 VAL 187 HA -0.05 0.03 0.30 -0.75 4.13 3.65 1n2kA1 VAL 187 HB -0.00 0.04 -0.02 -0.04 2.12 2.09 1n2kA1 VAL 187 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.62 1n2kA1 VAL 187 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 1n2kA1 GLU 188 H -0.07 0.48 0.34 -0.55 8.60 8.80 1n2kA1 GLU 188 HA -0.04 0.17 0.92 -0.75 4.29 4.58 1n2kA1 GLU 188 HB2 -0.08 -0.01 0.00 -0.04 2.09 1.96 1n2kA1 GLU 188 HB3 -0.10 0.07 0.07 -0.04 1.99 1.99 1n2kA1 GLU 188 HG2 -0.06 -0.04 -0.03 -0.04 2.34 2.17 1n2kA1 GLU 188 HG3 -0.05 0.00 0.09 -0.04 2.34 2.35 1n2kA1 ALA 189 H -0.07 0.16 0.26 -0.55 8.40 8.20 1n2kA1 ALA 189 HA -0.04 0.41 0.53 -0.75 4.34 4.49 1n2kA1 ALA 189 HB3 -0.06 -0.01 -0.16 -0.04 1.41 1.14 1n2kA1 GLN 190 H -0.06 0.48 -0.32 -0.55 8.47 8.03 1n2kA1 GLN 190 HA -0.11 0.18 0.43 -0.75 4.36 4.10 1n2kA1 GLN 190 HB2 -0.08 0.05 -0.28 -0.04 2.15 1.79 1n2kA1 GLN 190 HB3 -0.10 -0.09 -0.21 -0.04 2.02 1.57 1n2kA1 GLN 190 HG2 -0.20 0.06 -0.27 -0.04 2.40 1.95 1n2kA1 GLN 190 HG3 -0.11 0.18 -0.44 -0.04 2.39 1.98 1n2kA1 GLN 190 HE21 -0.02 0.46 0.11 -0.04 6.97 7.48 1n2kA1 GLN 190 HE22 -0.05 0.38 -0.08 -0.04 7.69 7.91 1n2kA1 PRO 191 HA -0.12 0.44 0.30 -0.51 4.44 4.55 1n2kA1 PRO 191 HB2 -0.08 0.04 -0.03 -0.04 2.28 2.17 1n2kA1 PRO 191 HB3 -0.11 0.05 0.08 -0.04 2.02 2.00 1n2kA1 PRO 191 HG2 -0.07 -0.03 0.07 -0.04 2.03 1.96 1n2kA1 PRO 191 HG3 -0.19 0.06 0.03 -0.04 2.03 1.89 1n2kA1 PRO 191 HD2 -0.06 -0.03 0.23 -0.04 3.68 3.78 1n2kA1 PRO 191 HD3 -0.49 0.20 0.53 -0.04 3.65 3.85 1n2kA1 PRO 192 HA -0.04 0.07 0.42 -0.51 4.44 4.38 1n2kA1 PRO 192 HB2 -0.16 -0.02 -0.13 -0.04 2.28 1.93 1n2kA1 PRO 192 HB3 -0.13 0.05 -0.04 -0.04 2.02 1.86 1n2kA1 PRO 192 HG2 -0.23 -0.03 -0.13 -0.04 2.03 1.59 1n2kA1 PRO 192 HG3 -0.20 0.05 -0.15 -0.04 2.03 1.68 1n2kA1 PRO 192 HD2 -0.14 0.22 0.11 -0.04 3.68 3.83 1n2kA1 PRO 192 HD3 -0.13 0.18 -0.07 -0.04 3.65 3.59 1n2kA1 TRP 193 H 0.12 0.14 0.05 -0.55 7.97 7.73 1n2kA1 TRP 193 HA -0.13 0.18 0.67 -0.75 4.62 4.58 1n2kA1 TRP 193 HB2 -0.08 0.05 0.10 -0.04 3.23 3.26 1n2kA1 TRP 193 HB3 -0.10 -0.06 0.13 -0.04 3.23 3.16 1n2kA1 TRP 193 HD1 -0.06 0.05 0.05 -0.04 7.22 7.21 1n2kA1 TRP 193 HE1 -0.03 0.06 -0.01 -0.04 10.20 10.18 1n2kA1 TRP 193 HE3 -0.06 -0.03 -0.08 -0.04 7.59 7.38 1n2kA1 TRP 193 HZ2 -0.00 0.03 -0.01 -0.04 7.44 7.42 1n2kA1 TRP 193 HZ3 -0.02 -0.01 -0.08 -0.04 7.13 6.98 1n2kA1 TRP 193 HH2 -0.00 -0.04 -0.01 -0.04 7.19 7.10 1n2kA1 LEU 194 H -0.36 0.35 0.15 -0.55 8.37 7.96 1n2kA1 LEU 194 HA -0.66 -0.04 0.35 -0.75 4.35 3.25 1n2kA1 LEU 194 HB2 -0.54 0.26 0.16 -0.04 1.64 1.47 1n2kA1 LEU 194 HB3 -1.16 -0.06 0.03 -0.04 1.64 0.40 1n2kA1 LEU 194 HG -0.40 0.11 0.04 -0.04 1.64 1.35 1n2kA1 LEU 194 HD13 -0.42 0.02 -0.07 -0.04 0.93 0.42 1n2kA1 LEU 194 HD23 -0.86 -0.02 -0.06 -0.04 0.89 -0.09 1n2kA1 PRO 195 HA -0.41 0.22 0.33 -0.51 4.44 4.07 1n2kA1 PRO 195 HB2 -2.54 -0.03 -0.04 -0.04 2.28 -0.37 1n2kA1 PRO 195 HB3 -0.59 0.00 0.20 -0.04 2.02 1.60 1n2kA1 PRO 195 HG2 -0.57 -0.00 -0.20 -0.04 2.03 1.22 1n2kA1 PRO 195 HG3 -0.47 0.18 -0.33 -0.04 2.03 1.36 1n2kA1 PRO 195 HD2 -2.21 -0.01 -0.09 -0.04 3.68 1.33 1n2kA1 PRO 195 HD3 -0.69 0.33 0.18 -0.04 3.65 3.43 1n2kA1 GLY 196 H -0.59 0.37 -0.84 -0.55 8.43 6.83 1n2kA1 GLY 196 HA2 -0.05 0.04 0.71 -0.51 4.01 4.19 1n2kA1 GLY 196 HA3 0.20 0.05 0.27 -0.51 4.01 4.02 1n2kA1 LEU 197 H -0.27 0.35 0.08 -0.55 8.37 7.99 1n2kA1 LEU 197 HA -0.27 0.11 0.47 -0.75 4.35 3.91 1n2kA1 LEU 197 HB2 -0.37 0.06 -0.09 -0.04 1.64 1.19 1n2kA1 LEU 197 HB3 -0.35 0.04 0.10 -0.04 1.64 1.39 1n2kA1 LEU 197 HG -0.53 -0.04 -0.23 -0.04 1.64 0.79 1n2kA1 LEU 197 HD13 -0.43 -0.00 -0.04 -0.04 0.93 0.41 1n2kA1 LEU 197 HD23 -0.37 0.01 -0.08 -0.04 0.89 0.41 1n2kA1 GLU 198 H -0.04 0.16 -0.14 -0.55 8.60 8.04 1n2kA1 GLU 198 HA 0.11 0.10 0.36 -0.75 4.29 4.11 1n2kA1 GLU 198 HB2 0.15 0.04 0.05 -0.04 2.09 2.29 1n2kA1 GLU 198 HB3 0.11 -0.02 0.00 -0.04 1.99 2.04 1n2kA1 GLU 198 HG2 0.14 0.02 -0.07 -0.04 2.34 2.39 1n2kA1 GLU 198 HG3 0.14 -0.00 -0.15 -0.04 2.34 2.28 1n2kA1 ALA 199 H 0.01 0.13 -0.31 -0.55 8.40 7.68 1n2kA1 ALA 199 HA 0.04 0.03 0.34 -0.75 4.34 3.99 1n2kA1 ALA 199 HB3 0.04 0.06 0.05 -0.04 1.41 1.52 1n2kA1 ARG 200 H -0.12 0.29 -0.32 -0.55 8.46 7.76 1n2kA1 ARG 200 HA -0.03 0.02 0.36 -0.75 4.34 3.94 1n2kA1 ARG 200 HB2 -0.34 0.18 0.11 -0.04 1.90 1.81 1n2kA1 ARG 200 HB3 -0.17 0.02 -0.02 -0.04 1.80 1.58 1n2kA1 ARG 200 HG2 -0.06 -0.01 0.03 -0.04 1.67 1.58 1n2kA1 ARG 200 HG3 -0.07 0.05 0.06 -0.04 1.67 1.67 1n2kA1 ARG 200 HD2 -0.17 -0.03 -0.01 -0.04 3.22 2.97 1n2kA1 ARG 200 HD3 -0.13 0.03 -0.03 -0.04 3.22 3.05 1n2kA1 TYR 201 H -0.15 0.34 -0.35 -0.55 8.29 7.58 1n2kA1 TYR 201 HA -0.01 0.09 0.44 -0.75 4.56 4.32 1n2kA1 TYR 201 HB2 -0.00 0.15 0.15 -0.04 3.06 3.32 1n2kA1 TYR 201 HB3 -0.05 -0.01 -0.04 -0.04 2.98 2.83 1n2kA1 TYR 201 HD2 -0.01 -0.04 -0.06 -0.04 7.15 6.99 1n2kA1 TYR 201 HE2 0.02 -0.02 -0.21 -0.04 6.85 6.59 1n2kA1 MET 202 H 0.07 0.40 -0.05 -0.55 8.47 8.35 1n2kA1 MET 202 HA -0.03 0.05 0.41 -0.75 4.52 4.20 1n2kA1 MET 202 HB2 0.03 0.07 0.12 -0.04 2.15 2.34 1n2kA1 MET 202 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.98 1n2kA1 MET 202 HG2 0.03 0.12 -0.01 -0.04 2.63 2.73 1n2kA1 MET 202 HG3 0.04 -0.06 -0.03 -0.04 2.56 2.47 1n2kA1 MET 202 HE3 -0.50 -0.01 -0.18 -0.04 2.10 1.37 1n2kA1 ALA 203 H 0.05 0.58 -0.13 -0.55 8.40 8.35 1n2kA1 ALA 203 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1n2kA1 ALA 203 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1n2kA1 PHE 204 H 0.20 0.49 -0.18 -0.55 8.34 8.30 1n2kA1 PHE 204 HA -0.01 -0.00 0.33 -0.75 4.62 4.19 1n2kA1 PHE 204 HB2 0.01 0.01 0.10 -0.04 3.15 3.23 1n2kA1 PHE 204 HB3 0.04 0.12 0.17 -0.04 3.06 3.35 1n2kA1 PHE 204 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.10 1n2kA1 PHE 204 HE2 -0.01 -0.05 -0.35 -0.04 7.38 6.93 1n2kA1 PHE 204 HZ 0.04 -0.03 -0.38 -0.04 7.32 6.91 1n2kA1 ALA 205 H 0.11 0.45 -0.34 -0.55 8.40 8.07 1n2kA1 ALA 205 HA -0.22 0.04 0.40 -0.75 4.34 3.81 1n2kA1 ALA 205 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1n2kA1 HIS 206 H 0.04 0.64 -0.05 -0.55 8.41 8.50 1n2kA1 HIS 206 HA -0.14 0.02 0.36 -0.75 4.63 4.11 1n2kA1 HIS 206 HB2 -0.06 0.04 0.12 -0.04 3.26 3.33 1n2kA1 HIS 206 HB3 -0.06 0.07 0.10 -0.04 3.20 3.27 1n2kA1 HIS 206 HD2 -0.03 -0.03 -0.00 -0.04 6.97 6.86 1n2kA1 HIS 206 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.66 1n2kA1 ASP 207 H -0.03 0.53 -0.25 -0.55 8.40 8.11 1n2kA1 ASP 207 HA 0.01 0.01 0.47 -0.75 4.63 4.37 1n2kA1 ASP 207 HB2 -0.11 0.12 0.08 -0.04 2.71 2.76 1n2kA1 ASP 207 HB3 -0.06 -0.03 -0.02 -0.04 2.70 2.55 1n2kA1 LEU 208 H -0.31 0.46 -0.21 -0.55 8.37 7.76 1n2kA1 LEU 208 HA -0.20 0.01 0.32 -0.75 4.35 3.72 1n2kA1 LEU 208 HB2 -0.61 0.05 0.08 -0.04 1.64 1.12 1n2kA1 LEU 208 HB3 -0.37 0.13 0.12 -0.04 1.64 1.48 1n2kA1 LEU 208 HG -0.12 0.01 -0.27 -0.04 1.64 1.23 1n2kA1 LEU 208 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1n2kA1 LEU 208 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.58 1n2kA1 MET 209 H -0.39 0.45 -0.23 -0.55 8.47 7.76 1n2kA1 MET 209 HA -0.92 0.08 0.40 -0.75 4.52 3.33 1n2kA1 MET 209 HB2 -0.49 0.05 0.05 -0.04 2.15 1.71 1n2kA1 MET 209 HB3 -0.69 -0.01 -0.04 -0.04 2.03 1.25 1n2kA1 MET 209 HG2 -1.88 -0.02 -0.07 -0.04 2.63 0.61 1n2kA1 MET 209 HG3 -0.57 0.26 0.01 -0.04 2.56 2.22 1n2kA1 MET 209 HE3 -0.26 -0.00 -0.17 -0.04 2.10 1.63 1n2kA1 ALA 210 H -0.18 0.47 -0.16 -0.55 8.40 7.98 1n2kA1 ALA 210 HA -0.06 0.03 0.43 -0.75 4.34 3.99 1n2kA1 ALA 210 HB3 0.02 0.00 0.12 -0.04 1.41 1.52 1n2kA1 ASP 211 H -0.07 0.72 -0.05 -0.55 8.40 8.46 1n2kA1 ASP 211 HA -0.01 -0.04 0.37 -0.75 4.63 4.19 1n2kA1 ASP 211 HB2 -0.05 0.14 0.10 -0.04 2.71 2.87 1n2kA1 ASP 211 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.60 1n2kA1 ALA 212 H -0.04 0.38 -0.37 -0.55 8.40 7.82 1n2kA1 ALA 212 HA 0.06 -0.00 0.40 -0.75 4.34 4.05 1n2kA1 ALA 212 HB3 0.16 0.09 0.06 -0.04 1.41 1.69 1n2kA1 GLN 213 H 0.02 0.46 -0.14 -0.55 8.47 8.26 1n2kA1 GLN 213 HA 0.07 0.07 0.46 -0.75 4.36 4.20 1n2kA1 GLN 213 HB2 0.05 0.04 0.14 -0.04 2.15 2.33 1n2kA1 GLN 213 HB3 0.01 0.06 0.23 -0.04 2.02 2.28 1n2kA1 GLN 213 HG2 0.03 -0.04 -0.20 -0.04 2.40 2.14 1n2kA1 GLN 213 HG3 0.05 0.02 0.04 -0.04 2.39 2.46 1n2kA1 GLN 213 HE21 0.03 -0.05 0.09 -0.04 6.97 7.00 1n2kA1 GLN 213 HE22 0.04 0.09 0.04 -0.04 7.69 7.82 1n2kA1 ARG 214 H 0.01 0.50 -0.03 -0.55 8.46 8.39 1n2kA1 ARG 214 HA 0.01 0.03 0.46 -0.75 4.34 4.09 1n2kA1 ARG 214 HB2 0.01 -0.08 0.09 -0.04 1.90 1.87 1n2kA1 ARG 214 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 1n2kA1 ARG 214 HG2 0.01 0.25 0.14 -0.04 1.67 2.03 1n2kA1 ARG 214 HG3 0.01 -0.01 -0.18 -0.04 1.67 1.45 1n2kA1 ARG 214 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1n2kA1 ARG 214 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08 1n2kA1 GLN 215 H 0.02 0.35 -0.41 -0.55 8.47 7.88 1n2kA1 GLN 215 HA 0.01 0.02 0.59 -0.75 4.36 4.23 1n2kA1 GLN 215 HB2 0.02 0.12 0.08 -0.04 2.15 2.33 1n2kA1 GLN 215 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1n2kA1 GLN 215 HG2 0.01 -0.11 -0.00 -0.04 2.40 2.25 1n2kA1 GLN 215 HG3 0.01 0.12 0.05 -0.04 2.39 2.52 1n2kA1 GLN 215 HE21 0.01 -0.08 -0.10 -0.04 6.97 6.76 1n2kA1 GLN 215 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 1n2kA1 ASP 216 H 0.02 0.31 -0.55 -0.55 8.40 7.63 1n2kA1 ASP 216 HA 0.01 0.04 0.31 -0.75 4.63 4.23 1n2kA1 ASP 216 HB2 0.01 -0.06 -0.12 -0.04 2.71 2.50 1n2kA1 ASP 216 HB3 0.00 0.11 0.12 -0.04 2.70 2.89 1n2kA1 ARG 217 H 0.02 0.62 -0.01 -0.55 8.46 8.53 1n2kA1 ARG 217 HA -0.05 0.22 0.85 -0.75 4.34 4.60 1n2kA1 ARG 217 HB2 0.01 0.04 -0.23 -0.04 1.90 1.68 1n2kA1 ARG 217 HB3 0.03 -0.13 0.03 -0.04 1.80 1.69 1n2kA1 ARG 217 HG2 0.01 0.08 -0.08 -0.04 1.67 1.63 1n2kA1 ARG 217 HG3 -0.01 0.17 0.08 -0.04 1.67 1.87 1n2kA1 ARG 217 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.09 1n2kA1 ARG 217 HD3 0.06 -0.13 -0.11 -0.04 3.22 3.00 1n2kA1 PRO 218 HA -0.22 -0.02 0.52 -0.51 4.44 4.21 1n2kA1 PRO 218 HB2 -1.16 0.03 -0.11 -0.04 2.28 1.00 1n2kA1 PRO 218 HB3 -0.43 0.17 0.00 -0.04 2.02 1.72 1n2kA1 PRO 218 HG2 -0.95 -0.04 0.04 -0.04 2.03 1.04 1n2kA1 PRO 218 HG3 -0.63 0.08 0.02 -0.04 2.03 1.46 1n2kA1 PRO 218 HD2 -0.17 0.25 0.34 -0.04 3.68 4.06 1n2kA1 PRO 218 HD3 -0.19 0.11 0.15 -0.04 3.65 3.68 1n2kA1 PHE 219 H -0.44 0.09 0.21 -0.55 8.34 7.64 1n2kA1 PHE 219 HA 0.13 0.21 1.06 -0.75 4.62 5.26 1n2kA1 PHE 219 HB2 0.06 -0.02 -0.00 -0.04 3.15 3.14 1n2kA1 PHE 219 HB3 0.02 0.05 0.00 -0.04 3.06 3.09 1n2kA1 PHE 219 HD2 0.02 0.05 -0.16 -0.04 7.28 7.15 1n2kA1 PHE 219 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.22 1n2kA1 PHE 219 HZ -0.01 -0.03 -0.10 -0.04 7.32 7.15 1n2kA1 PHE 220 H 0.43 0.66 0.22 -0.55 8.34 9.10 1n2kA1 PHE 220 HA 0.18 0.39 0.93 -0.75 4.62 5.37 1n2kA1 PHE 220 HB2 0.09 0.10 -0.14 -0.04 3.15 3.16 1n2kA1 PHE 220 HB3 0.11 -0.08 0.05 -0.04 3.06 3.10 1n2kA1 PHE 220 HD2 -0.01 0.08 -0.03 -0.04 7.28 7.27 1n2kA1 PHE 220 HE2 -0.03 -0.07 -0.20 -0.04 7.38 7.04 1n2kA1 PHE 220 HZ -0.06 -0.04 -0.16 -0.04 7.32 7.02 1n2kA1 LEU 221 H 0.19 0.54 0.25 -0.55 8.37 8.79 1n2kA1 LEU 221 HA -0.02 0.36 1.06 -0.75 4.35 5.00 1n2kA1 LEU 221 HB2 0.06 0.02 -0.03 -0.04 1.64 1.66 1n2kA1 LEU 221 HB3 0.15 -0.02 0.18 -0.04 1.64 1.90 1n2kA1 LEU 221 HG 0.08 -0.08 -0.36 -0.04 1.64 1.25 1n2kA1 LEU 221 HD13 0.07 0.04 -0.18 -0.04 0.93 0.81 1n2kA1 LEU 221 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 1n2kA1 TYR 222 H -0.07 0.73 0.33 -0.55 8.29 8.73 1n2kA1 TYR 222 HA -0.14 0.17 0.82 -0.75 4.56 4.66 1n2kA1 TYR 222 HB2 -0.15 0.00 0.03 -0.04 3.06 2.90 1n2kA1 TYR 222 HB3 -0.17 -0.02 0.23 -0.04 2.98 2.97 1n2kA1 TYR 222 HD2 -0.09 0.08 -0.02 -0.04 7.15 7.08 1n2kA1 TYR 222 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 1n2kA1 TYR 223 H 0.15 0.67 0.16 -0.55 8.29 8.72 1n2kA1 TYR 223 HA -0.26 0.21 0.95 -0.75 4.56 4.70 1n2kA1 TYR 223 HB2 -0.03 0.00 -0.06 -0.04 3.06 2.94 1n2kA1 TYR 223 HB3 0.00 -0.00 0.13 -0.04 2.98 3.07 1n2kA1 TYR 223 HD2 -0.12 0.18 -0.01 -0.04 7.15 7.16 1n2kA1 TYR 223 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.63 1n2kA1 ALA 224 H -0.55 0.37 0.04 -0.55 8.40 7.71 1n2kA1 ALA 224 HA -0.30 0.19 0.89 -0.75 4.34 4.36 1n2kA1 ALA 224 HB3 -0.48 -0.01 0.09 -0.04 1.41 0.97 1n2kA1 SER 225 H -0.64 0.29 0.13 -0.55 8.46 7.70 1n2kA1 SER 225 HA -0.54 0.02 0.43 -0.75 4.49 3.64 1n2kA1 SER 225 HB2 -0.83 0.09 0.10 -0.04 3.95 3.27 1n2kA1 SER 225 HB3 -0.30 0.07 0.11 -0.04 3.93 3.78 1n2kA1 HIS 226 H -0.19 0.10 0.23 -0.55 8.41 8.01 1n2kA1 HIS 226 HA 0.02 0.18 0.70 -0.75 4.63 4.78 1n2kA1 HIS 226 HB2 -0.02 -0.03 0.06 -0.04 3.26 3.24 1n2kA1 HIS 226 HB3 -0.07 0.02 0.13 -0.04 3.20 3.24 1n2kA1 HIS 226 HD2 0.25 -0.04 0.00 -0.04 6.97 7.14 1n2kA1 HIS 226 HE1 0.00 0.09 -0.09 -0.04 7.75 7.71 1n2kA1 HIS 227 H -0.13 -0.08 -0.06 -0.55 8.41 7.60 1n2kA1 HIS 227 HA -0.25 0.03 0.53 -0.75 4.63 4.17 1n2kA1 HIS 227 HB2 -0.15 -0.05 0.17 -0.04 3.26 3.19 1n2kA1 HIS 227 HB3 -0.21 0.06 0.05 -0.04 3.20 3.06 1n2kA1 HIS 227 HD2 -0.13 -0.03 -0.06 -0.04 6.97 6.70 1n2kA1 HIS 227 HE1 -1.21 0.30 0.08 -0.04 7.75 6.87 1n2kA1 THR 228 H -0.04 0.09 0.19 -0.55 8.28 7.97 1n2kA1 THR 228 HA -0.24 -0.05 0.28 -0.75 4.39 3.62 1n2kA1 THR 228 HB -0.11 -0.03 0.14 -0.04 4.32 4.29 1n2kA1 THR 228 HG23 -0.54 -0.04 -0.18 -0.04 1.22 0.42 1n2kA1 HIS 229 H 0.22 0.29 -0.06 -0.55 8.41 8.31 1n2kA1 HIS 229 HA 0.13 0.09 0.74 -0.75 4.63 4.83 1n2kA1 HIS 229 HB2 0.11 -0.01 -0.12 -0.04 3.26 3.20 1n2kA1 HIS 229 HB3 0.30 0.07 0.01 -0.04 3.20 3.53 1n2kA1 HIS 229 HD2 0.05 -0.02 -0.04 -0.04 6.97 6.91 1n2kA1 HIS 229 HE1 0.07 -0.02 0.03 -0.04 7.75 7.78 1n2kA1 TYR 230 H 0.01 0.07 0.09 -0.55 8.29 7.91 1n2kA1 TYR 230 HA 0.18 -0.02 0.42 -0.75 4.56 4.39 1n2kA1 TYR 230 HB2 0.07 0.04 0.07 -0.04 3.06 3.20 1n2kA1 TYR 230 HB3 0.01 -0.04 0.13 -0.04 2.98 3.04 1n2kA1 TYR 230 HD2 0.09 -0.06 -0.02 -0.04 7.15 7.12 1n2kA1 TYR 230 HE2 0.06 0.02 -0.05 -0.04 6.85 6.83 1n2kA1 PRO 231 HA -0.06 -0.04 0.40 -0.51 4.44 4.23 1n2kA1 PRO 231 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.21 1n2kA1 PRO 231 HB3 -0.54 0.08 0.08 -0.04 2.02 1.59 1n2kA1 PRO 231 HG2 0.07 0.02 -0.01 -0.04 2.03 2.06 1n2kA1 PRO 231 HG3 -0.19 0.07 0.01 -0.04 2.03 1.88 1n2kA1 PRO 231 HD2 -0.44 0.12 0.26 -0.04 3.68 3.57 1n2kA1 PRO 231 HD3 -0.81 0.04 -0.02 -0.04 3.65 2.82 1n2kA1 GLN 232 H 0.24 0.06 0.13 -0.55 8.47 8.35 1n2kA1 GLN 232 HA 0.05 0.12 0.58 -0.75 4.36 4.36 1n2kA1 GLN 232 HB2 0.32 -0.09 0.07 -0.04 2.15 2.42 1n2kA1 GLN 232 HB3 0.16 0.08 -0.06 -0.04 2.02 2.16 1n2kA1 GLN 232 HG2 0.27 -0.05 0.05 -0.04 2.40 2.63 1n2kA1 GLN 232 HG3 0.25 -0.07 -0.10 -0.04 2.39 2.43 1n2kA1 GLN 232 HE21 0.19 0.03 -0.57 -0.04 6.97 6.58 1n2kA1 GLN 232 HE22 0.28 -0.01 -0.23 -0.04 7.69 7.69 1n2kA1 PHE 233 H -0.43 0.17 0.28 -0.55 8.34 7.80 1n2kA1 PHE 233 HA -1.18 0.18 0.75 -0.75 4.62 3.61 1n2kA1 PHE 233 HB2 -0.46 0.13 0.14 -0.04 3.15 2.91 1n2kA1 PHE 233 HB3 -0.34 0.02 -0.12 -0.04 3.06 2.58 1n2kA1 PHE 233 HD2 -0.24 0.19 -0.15 -0.04 7.28 7.04 1n2kA1 PHE 233 HE2 -0.78 -0.04 -0.04 -0.04 7.38 6.48 1n2kA1 PHE 233 HZ -0.46 -0.11 -0.04 -0.04 7.32 6.67 1n2kA1 SER 234 H -0.35 0.76 0.31 -0.55 8.46 8.64 1n2kA1 SER 234 HA 0.05 0.01 0.50 -0.75 4.49 4.30 1n2kA1 SER 234 HB2 0.06 0.13 -0.26 -0.04 3.95 3.84 1n2kA1 SER 234 HB3 0.40 -0.04 -0.27 -0.04 3.93 3.97 1n2kA1 GLY 235 H 0.38 0.06 0.19 -0.55 8.43 8.51 1n2kA1 GLY 235 HA2 -0.07 0.35 0.97 -0.51 4.01 4.75 1n2kA1 GLY 235 HA3 0.11 0.02 0.45 -0.51 4.01 4.08 1n2kA1 GLN 236 H 0.04 0.24 0.22 -0.55 8.47 8.43 1n2kA1 GLN 236 HA 0.07 0.13 0.38 -0.75 4.36 4.18 1n2kA1 GLN 236 HB2 0.10 0.01 0.16 -0.04 2.15 2.38 1n2kA1 GLN 236 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 1n2kA1 GLN 236 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 1n2kA1 GLN 236 HG3 0.05 0.05 0.03 -0.04 2.39 2.49 1n2kA1 GLN 236 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.97 1n2kA1 GLN 236 HE22 0.06 0.03 -0.05 -0.04 7.69 7.69 1n2kA1 SER 237 H -0.16 -0.00 -0.38 -0.55 8.46 7.37 1n2kA1 SER 237 HA -0.24 0.13 0.34 -0.75 4.49 3.97 1n2kA1 SER 237 HB2 -1.21 -0.06 -0.00 -0.04 3.95 2.63 1n2kA1 SER 237 HB3 -0.70 0.06 0.04 -0.04 3.93 3.28 1n2kA1 PHE 238 H -0.04 0.36 -0.25 -0.55 8.34 7.85 1n2kA1 PHE 238 HA 0.00 0.27 0.89 -0.75 4.62 5.03 1n2kA1 PHE 238 HB2 0.01 0.01 -0.01 -0.04 3.15 3.11 1n2kA1 PHE 238 HB3 -0.03 -0.03 0.08 -0.04 3.06 3.04 1n2kA1 PHE 238 HD2 -0.01 -0.04 -0.04 -0.04 7.28 7.15 1n2kA1 PHE 238 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 1n2kA1 PHE 238 HZ 0.01 0.03 -0.02 -0.04 7.32 7.29 1n2kA1 ALA 239 H 0.12 0.25 -0.12 -0.55 8.40 8.10 1n2kA1 ALA 239 HA 0.13 -0.10 0.34 -0.75 4.34 3.96 1n2kA1 ALA 239 HB3 0.12 0.04 0.03 -0.04 1.41 1.56 1n2kA1 GLU 240 H -0.07 0.03 0.21 -0.55 8.60 8.23 1n2kA1 GLU 240 HA -0.05 -0.16 0.33 -0.75 4.29 3.65 1n2kA1 GLU 240 HB2 -0.03 0.26 -0.03 -0.04 2.09 2.25 1n2kA1 GLU 240 HB3 -0.03 -0.01 0.18 -0.04 1.99 2.09 1n2kA1 GLU 240 HG2 -0.11 -0.07 0.01 -0.04 2.34 2.14 1n2kA1 GLU 240 HG3 -0.13 -0.05 -0.15 -0.04 2.34 1.96 1n2kA1 ARG 241 H 0.03 0.13 0.03 -0.55 8.46 8.10 1n2kA1 ARG 241 HA 0.01 0.24 0.85 -0.75 4.34 4.69 1n2kA1 ARG 241 HB2 0.08 0.04 -0.08 -0.04 1.90 1.90 1n2kA1 ARG 241 HB3 0.05 -0.02 0.05 -0.04 1.80 1.83 1n2kA1 ARG 241 HG2 0.01 0.14 -0.56 -0.04 1.67 1.22 1n2kA1 ARG 241 HG3 -0.02 0.18 -0.17 -0.04 1.67 1.63 1n2kA1 ARG 241 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 1n2kA1 ARG 241 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1n2kA1 SER 242 H 0.02 -0.12 0.09 -0.55 8.46 7.90 1n2kA1 SER 242 HA 0.02 0.27 0.74 -0.75 4.49 4.77 1n2kA1 SER 242 HB2 -0.00 0.07 -0.02 -0.04 3.95 3.95 1n2kA1 SER 242 HB3 -0.00 0.12 -0.21 -0.04 3.93 3.80 1n2kA1 GLY 243 H 0.01 -0.07 0.01 -0.55 8.43 7.83 1n2kA1 GLY 243 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1n2kA1 GLY 243 HA3 0.02 0.34 0.73 -0.51 4.01 4.60 1n2kA1 ARG 244 H 0.02 -0.05 -0.19 -0.55 8.46 7.69 1n2kA1 ARG 244 HA 0.05 0.29 0.79 -0.75 4.34 4.71 1n2kA1 ARG 244 HB2 0.05 0.17 -0.31 -0.04 1.90 1.77 1n2kA1 ARG 244 HB3 0.05 -0.15 -0.03 -0.04 1.80 1.63 1n2kA1 ARG 244 HG2 0.09 -0.01 0.12 -0.04 1.67 1.83 1n2kA1 ARG 244 HG3 0.10 0.06 0.02 -0.04 1.67 1.82 1n2kA1 ARG 244 HD2 -0.19 -0.05 -0.12 -0.04 3.22 2.82 1n2kA1 ARG 244 HD3 0.03 -0.06 -0.11 -0.04 3.22 3.04 1n2kA1 GLY 245 H 0.01 -0.06 -0.09 -0.55 8.43 7.74 1n2kA1 GLY 245 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 1n2kA1 GLY 245 HA3 0.01 0.26 0.56 -0.51 4.01 4.33 1n2kA1 PRO 246 HA -0.11 0.02 0.38 -0.51 4.44 4.22 1n2kA1 PRO 246 HB2 0.14 0.05 0.15 -0.04 2.28 2.58 1n2kA1 PRO 246 HB3 0.18 0.10 0.09 -0.04 2.02 2.35 1n2kA1 PRO 246 HG2 0.02 0.10 0.11 -0.04 2.03 2.21 1n2kA1 PRO 246 HG3 -0.17 0.05 0.11 -0.04 2.03 1.98 1n2kA1 PRO 246 HD2 0.03 0.23 0.23 -0.04 3.68 4.13 1n2kA1 PRO 246 HD3 -0.05 0.10 0.23 -0.04 3.65 3.89 1n2kA1 PHE 247 H 0.21 0.28 -0.08 -0.55 8.34 8.19 1n2kA1 PHE 247 HA 0.03 0.07 0.40 -0.75 4.62 4.36 1n2kA1 PHE 247 HB2 0.02 0.05 -0.08 -0.04 3.15 3.11 1n2kA1 PHE 247 HB3 -0.01 0.10 -0.01 -0.04 3.06 3.10 1n2kA1 PHE 247 HD2 -0.03 0.09 -0.31 -0.04 7.28 6.99 1n2kA1 PHE 247 HE2 -0.06 0.09 -0.03 -0.04 7.38 7.33 1n2kA1 PHE 247 HZ -0.04 -0.05 0.03 -0.04 7.32 7.22 1n2kA1 GLY 248 H 0.12 0.25 -0.52 -0.55 8.43 7.73 1n2kA1 GLY 248 HA2 -0.01 0.08 0.38 -0.51 4.01 3.95 1n2kA1 GLY 248 HA3 0.02 -0.09 0.17 -0.51 4.01 3.60 1n2kA1 ASP 249 H -0.01 0.57 -0.09 -0.55 8.40 8.32 1n2kA1 ASP 249 HA -0.00 0.03 0.47 -0.75 4.63 4.37 1n2kA1 ASP 249 HB2 0.15 0.16 0.02 -0.04 2.71 3.01 1n2kA1 ASP 249 HB3 0.18 0.03 -0.13 -0.04 2.70 2.74 1n2kA1 SER 250 H -0.11 0.49 -0.21 -0.55 8.46 8.08 1n2kA1 SER 250 HA -0.55 0.18 0.55 -0.75 4.49 3.92 1n2kA1 SER 250 HB2 -0.16 0.02 0.17 -0.04 3.95 3.94 1n2kA1 SER 250 HB3 -0.38 0.16 0.20 -0.04 3.93 3.87 1n2kA1 LEU 251 H -0.42 0.46 -0.20 -0.55 8.37 7.66 1n2kA1 LEU 251 HA -0.39 0.02 0.48 -0.75 4.35 3.70 1n2kA1 LEU 251 HB2 -0.53 0.08 0.08 -0.04 1.64 1.23 1n2kA1 LEU 251 HB3 -0.24 0.10 0.17 -0.04 1.64 1.62 1n2kA1 LEU 251 HG -0.14 -0.01 -0.19 -0.04 1.64 1.25 1n2kA1 LEU 251 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.72 1n2kA1 LEU 251 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1n2kA1 MET 252 H -0.25 0.56 -0.07 -0.55 8.47 8.16 1n2kA1 MET 252 HA -0.16 0.13 0.52 -0.75 4.52 4.26 1n2kA1 MET 252 HB2 -0.06 0.05 0.20 -0.04 2.15 2.30 1n2kA1 MET 252 HB3 -0.09 0.08 0.18 -0.04 2.03 2.15 1n2kA1 MET 252 HG2 0.19 -0.06 -0.08 -0.04 2.63 2.64 1n2kA1 MET 252 HG3 0.02 -0.00 0.10 -0.04 2.56 2.63 1n2kA1 MET 252 HE3 0.07 0.02 0.00 -0.04 2.10 2.15 1n2kA1 GLU 253 H -0.64 0.42 -0.31 -0.55 8.60 7.52 1n2kA1 GLU 253 HA -1.75 0.03 0.50 -0.75 4.29 2.31 1n2kA1 GLU 253 HB2 -0.96 0.01 0.18 -0.04 2.09 1.28 1n2kA1 GLU 253 HB3 -0.93 0.21 0.22 -0.04 1.99 1.45 1n2kA1 GLU 253 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.17 1n2kA1 GLU 253 HG3 -0.47 -0.05 0.06 -0.04 2.34 1.84 1n2kA1 LEU 254 H -0.56 0.43 -0.09 -0.55 8.37 7.60 1n2kA1 LEU 254 HA 0.08 0.00 0.41 -0.75 4.35 4.09 1n2kA1 LEU 254 HB2 -0.20 0.06 0.20 -0.04 1.64 1.65 1n2kA1 LEU 254 HB3 -0.15 0.16 0.13 -0.04 1.64 1.74 1n2kA1 LEU 254 HG 0.06 -0.06 0.04 -0.04 1.64 1.64 1n2kA1 LEU 254 HD13 0.13 0.01 -0.10 -0.04 0.93 0.93 1n2kA1 LEU 254 HD23 0.12 -0.01 0.01 -0.04 0.89 0.98 1n2kA1 ASP 255 H -0.22 0.56 -0.24 -0.55 8.40 7.95 1n2kA1 ASP 255 HA -0.15 0.02 0.40 -0.75 4.63 4.16 1n2kA1 ASP 255 HB2 -0.14 0.07 0.14 -0.04 2.71 2.74 1n2kA1 ASP 255 HB3 -0.13 0.21 0.22 -0.04 2.70 2.96 1n2kA1 ALA 256 H -0.16 0.58 -0.12 -0.55 8.40 8.15 1n2kA1 ALA 256 HA 0.03 -0.02 0.48 -0.75 4.34 4.07 1n2kA1 ALA 256 HB3 0.14 0.04 0.13 -0.04 1.41 1.68 1n2kA1 ALA 257 H -0.03 0.60 -0.23 -0.55 8.40 8.19 1n2kA1 ALA 257 HA 0.04 -0.03 0.37 -0.75 4.34 3.97 1n2kA1 ALA 257 HB3 0.12 0.06 0.09 -0.04 1.41 1.64 1n2kA1 VAL 258 H 0.01 0.35 -0.41 -0.55 8.24 7.63 1n2kA1 VAL 258 HA 0.05 0.08 0.42 -0.75 4.13 3.92 1n2kA1 VAL 258 HB -0.08 0.11 0.11 -0.04 2.12 2.21 1n2kA1 VAL 258 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 1n2kA1 VAL 258 HG23 -0.03 0.08 0.02 -0.04 0.95 0.97 1n2kA1 GLY 259 H -0.01 0.33 -0.14 -0.55 8.43 8.06 1n2kA1 GLY 259 HA2 -0.03 0.05 0.40 -0.51 4.01 3.91 1n2kA1 GLY 259 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 1n2kA1 THR 260 H 0.02 0.58 -0.08 -0.55 8.28 8.25 1n2kA1 THR 260 HA 0.03 0.02 0.41 -0.75 4.39 4.10 1n2kA1 THR 260 HB 0.04 -0.02 0.01 -0.04 4.32 4.31 1n2kA1 THR 260 HG23 0.06 0.04 0.00 -0.04 1.22 1.28 1n2kA1 LEU 261 H -0.00 0.46 -0.24 -0.55 8.37 8.03 1n2kA1 LEU 261 HA -0.02 0.02 0.40 -0.75 4.35 4.00 1n2kA1 LEU 261 HB2 0.01 0.12 0.11 -0.04 1.64 1.85 1n2kA1 LEU 261 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 1n2kA1 LEU 261 HG -0.07 0.27 0.12 -0.04 1.64 1.91 1n2kA1 LEU 261 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.73 1n2kA1 LEU 261 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 1n2kA1 MET 262 H -0.00 0.40 -0.34 -0.55 8.47 7.98 1n2kA1 MET 262 HA 0.03 0.08 0.44 -0.75 4.52 4.32 1n2kA1 MET 262 HB2 -0.03 0.11 0.16 -0.04 2.15 2.36 1n2kA1 MET 262 HB3 -0.02 -0.04 0.00 -0.04 2.03 1.93 1n2kA1 MET 262 HG2 -0.06 0.34 0.04 -0.04 2.63 2.91 1n2kA1 MET 262 HG3 -0.17 -0.06 -0.04 -0.04 2.56 2.25 1n2kA1 MET 262 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1n2kA1 THR 263 H 0.02 0.50 -0.07 -0.55 8.28 8.18 1n2kA1 THR 263 HA 0.03 0.02 0.41 -0.75 4.39 4.10 1n2kA1 THR 263 HB 0.04 0.10 0.17 -0.04 4.32 4.58 1n2kA1 THR 263 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 1n2kA1 ALA 264 H 0.02 0.65 -0.15 -0.55 8.40 8.38 1n2kA1 ALA 264 HA 0.00 -0.00 0.37 -0.75 4.34 3.96 1n2kA1 ALA 264 HB3 -0.16 0.04 0.08 -0.04 1.41 1.32 1n2kA1 ILE 265 H 0.00 0.48 -0.26 -0.55 8.25 7.93 1n2kA1 ILE 265 HA 0.03 0.07 0.37 -0.75 4.18 3.89 1n2kA1 ILE 265 HB 0.09 0.10 0.10 -0.04 1.89 2.13 1n2kA1 ILE 265 HG12 0.16 -0.03 -0.06 -0.04 1.49 1.53 1n2kA1 ILE 265 HG13 0.04 0.21 0.08 -0.04 1.21 1.49 1n2kA1 ILE 265 HG23 0.14 -0.02 -0.21 -0.04 0.93 0.80 1n2kA1 ILE 265 HD13 0.15 -0.02 -0.13 -0.04 0.88 0.84 1n2kA1 GLY 266 H 0.04 0.40 -0.43 -0.55 8.43 7.89 1n2kA1 GLY 266 HA2 0.07 -0.07 0.52 -0.51 4.01 4.02 1n2kA1 GLY 266 HA3 0.06 0.06 0.34 -0.51 4.01 3.96 1n2kA1 ASP 267 H 0.03 0.53 -0.05 -0.55 8.40 8.36 1n2kA1 ASP 267 HA 0.04 0.01 0.46 -0.75 4.63 4.38 1n2kA1 ASP 267 HB2 0.04 0.13 0.13 -0.04 2.71 2.97 1n2kA1 ASP 267 HB3 0.06 -0.05 0.04 -0.04 2.70 2.71 1n2kA1 LEU 268 H 0.01 0.31 -0.33 -0.55 8.37 7.81 1n2kA1 LEU 268 HA 0.02 0.09 0.57 -0.75 4.35 4.28 1n2kA1 LEU 268 HB2 0.02 0.02 -0.01 -0.04 1.64 1.62 1n2kA1 LEU 268 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 1n2kA1 LEU 268 HG -0.10 0.23 0.03 -0.04 1.64 1.75 1n2kA1 LEU 268 HD13 -0.14 -0.01 -0.15 -0.04 0.93 0.59 1n2kA1 LEU 268 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1n2kA1 GLY 269 H 0.05 0.19 -0.63 -0.55 8.43 7.50 1n2kA1 GLY 269 HA2 0.06 -0.03 0.35 -0.51 4.01 3.88 1n2kA1 GLY 269 HA3 0.05 0.04 0.39 -0.51 4.01 3.97 1n2kA1 LEU 270 H 0.08 0.55 0.09 -0.55 8.37 8.55 1n2kA1 LEU 270 HA 0.09 0.25 0.87 -0.75 4.35 4.81 1n2kA1 LEU 270 HB2 0.13 -0.02 -0.04 -0.04 1.64 1.67 1n2kA1 LEU 270 HB3 0.11 0.02 -0.01 -0.04 1.64 1.71 1n2kA1 LEU 270 HG 0.09 0.01 -0.42 -0.04 1.64 1.28 1n2kA1 LEU 270 HD13 0.26 -0.01 -0.07 -0.04 0.93 1.07 1n2kA1 LEU 270 HD23 0.09 0.04 -0.07 -0.04 0.89 0.90 1n2kA1 LEU 271 H 0.11 0.09 -0.03 -0.55 8.37 7.99 1n2kA1 LEU 271 HA 0.19 0.07 0.31 -0.75 4.35 4.17 1n2kA1 LEU 271 HB2 0.12 -0.04 0.09 -0.04 1.64 1.77 1n2kA1 LEU 271 HB3 0.17 0.05 0.01 -0.04 1.64 1.82 1n2kA1 LEU 271 HG 0.12 -0.02 0.01 -0.04 1.64 1.71 1n2kA1 LEU 271 HD13 0.13 -0.00 0.02 -0.04 0.93 1.03 1n2kA1 LEU 271 HD23 0.23 0.01 -0.01 -0.04 0.89 1.08 1n2kA1 GLU 272 H 0.14 0.06 -0.20 -0.55 8.60 8.05 1n2kA1 GLU 272 HA 0.30 0.22 0.59 -0.75 4.29 4.65 1n2kA1 GLU 272 HB2 0.15 -0.02 -0.02 -0.04 2.09 2.15 1n2kA1 GLU 272 HB3 0.19 0.12 0.09 -0.04 1.99 2.36 1n2kA1 GLU 272 HG2 0.07 -0.03 -0.14 -0.04 2.34 2.20 1n2kA1 GLU 272 HG3 0.09 -0.12 -0.03 -0.04 2.34 2.24 1n2kA1 GLU 273 H 0.17 0.46 -0.40 -0.55 8.60 8.29 1n2kA1 GLU 273 HA 0.24 0.20 0.81 -0.75 4.29 4.79 1n2kA1 GLU 273 HB2 0.07 0.00 0.12 -0.04 2.09 2.24 1n2kA1 GLU 273 HB3 0.05 0.03 0.19 -0.04 1.99 2.22 1n2kA1 GLU 273 HG2 0.12 0.07 -0.07 -0.04 2.34 2.41 1n2kA1 GLU 273 HG3 0.13 -0.18 -0.21 -0.04 2.34 2.04 1n2kA1 THR 274 H 0.11 0.32 -0.20 -0.55 8.28 7.97 1n2kA1 THR 274 HA -0.28 0.18 1.03 -0.75 4.39 4.57 1n2kA1 THR 274 HB 0.09 -0.05 -0.03 -0.04 4.32 4.28 1n2kA1 THR 274 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.93 1n2kA1 LEU 275 H -0.45 0.76 0.26 -0.55 8.37 8.40 1n2kA1 LEU 275 HA -0.37 0.30 1.02 -0.75 4.35 4.55 1n2kA1 LEU 275 HB2 -1.43 0.02 -0.01 -0.04 1.64 0.18 1n2kA1 LEU 275 HB3 -0.52 -0.00 0.10 -0.04 1.64 1.18 1n2kA1 LEU 275 HG -0.10 -0.07 -0.30 -0.04 1.64 1.13 1n2kA1 LEU 275 HD13 0.10 0.06 -0.05 -0.04 0.93 1.00 1n2kA1 LEU 275 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.52 1n2kA1 VAL 276 H 0.17 0.63 0.38 -0.55 8.24 8.87 1n2kA1 VAL 276 HA 0.12 0.25 1.06 -0.75 4.13 4.80 1n2kA1 VAL 276 HB 0.28 -0.03 0.13 -0.04 2.12 2.46 1n2kA1 VAL 276 HG13 0.13 -0.03 -0.10 -0.04 0.97 0.92 1n2kA1 VAL 276 HG23 0.17 0.02 -0.13 -0.04 0.95 0.97 1n2kA1 ILE 277 H 0.15 0.55 0.42 -0.55 8.25 8.81 1n2kA1 ILE 277 HA 0.16 0.41 1.11 -0.75 4.18 5.11 1n2kA1 ILE 277 HB 0.09 -0.04 0.13 -0.04 1.89 2.03 1n2kA1 ILE 277 HG12 0.13 0.03 -0.02 -0.04 1.49 1.58 1n2kA1 ILE 277 HG13 0.08 -0.01 -0.55 -0.04 1.21 0.69 1n2kA1 ILE 277 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1n2kA1 ILE 277 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 1n2kA1 PHE 278 H 0.19 0.48 0.34 -0.55 8.34 8.79 1n2kA1 PHE 278 HA 0.05 0.31 1.12 -0.75 4.62 5.35 1n2kA1 PHE 278 HB2 0.04 -0.02 -0.06 -0.04 3.15 3.07 1n2kA1 PHE 278 HB3 0.03 -0.04 0.07 -0.04 3.06 3.08 1n2kA1 PHE 278 HD2 0.00 -0.00 -0.18 -0.04 7.28 7.06 1n2kA1 PHE 278 HE2 -0.06 -0.05 -0.16 -0.04 7.38 7.07 1n2kA1 PHE 278 HZ -0.07 -0.06 -0.14 -0.04 7.32 7.01 1n2kA1 THR 279 H -0.62 0.51 0.33 -0.55 8.28 7.96 1n2kA1 THR 279 HA -0.40 0.35 0.57 -0.75 4.39 4.15 1n2kA1 THR 279 HB 0.12 -0.02 -0.09 -0.04 4.32 4.28 1n2kA1 THR 279 HG23 -0.15 0.06 0.05 -0.04 1.22 1.14 1n2kA1 ALA 280 H -0.19 0.34 0.13 -0.55 8.40 8.14 1n2kA1 ALA 280 HA -0.58 0.18 0.86 -0.75 4.34 4.04 1n2kA1 ALA 280 HB3 -0.22 -0.04 -0.09 -0.04 1.41 1.03 1n2kA1 ASP 281 H -0.58 0.33 0.19 -0.55 8.40 7.79 1n2kA1 ASP 281 HA -0.15 0.16 0.61 -0.75 4.63 4.50 1n2kA1 ASP 281 HB2 -0.04 -0.03 -0.01 -0.04 2.71 2.59 1n2kA1 ASP 281 HB3 -0.66 0.07 0.00 -0.04 2.70 2.07 1n2kA1 ASN 282 H -0.12 0.06 0.04 -0.55 8.53 7.96 1n2kA1 ASN 282 HA 0.01 0.25 0.34 -0.75 4.76 4.61 1n2kA1 ASN 282 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 1n2kA1 ASN 282 HB3 -0.01 0.16 -0.13 -0.04 2.79 2.77 1n2kA1 ASN 282 HD21 -0.06 -0.13 -0.08 -0.04 7.03 6.72 1n2kA1 ASN 282 HD22 -0.04 0.45 -0.49 -0.04 7.74 7.62 1n2kA1 GLY 283 H 0.01 0.40 0.12 -0.55 8.43 8.42 1n2kA1 GLY 283 HA2 0.01 0.17 0.23 -0.51 4.01 3.90 1n2kA1 GLY 283 HA3 0.01 0.04 0.30 -0.51 4.01 3.86 1n2kA1 PRO 284 HA 0.00 0.19 0.34 -0.51 4.44 4.47 1n2kA1 PRO 284 HB2 -0.05 0.18 -0.41 -0.04 2.28 1.96 1n2kA1 PRO 284 HB3 -0.03 -0.13 -0.23 -0.04 2.02 1.58 1n2kA1 PRO 284 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1n2kA1 PRO 284 HG3 -0.01 -0.09 -0.25 -0.04 2.03 1.64 1n2kA1 PRO 284 HD2 0.01 0.37 0.18 -0.04 3.68 4.20 1n2kA1 PRO 284 HD3 0.01 0.05 0.02 -0.04 3.65 3.69 1n2kA1 GLU 285 H -0.00 0.24 0.18 -0.55 8.60 8.46 1n2kA1 GLU 285 HA 0.04 0.14 0.68 -0.75 4.29 4.40 1n2kA1 GLU 285 HB2 -0.04 0.07 0.19 -0.04 2.09 2.28 1n2kA1 GLU 285 HB3 -0.01 -0.01 0.32 -0.04 1.99 2.25 1n2kA1 GLU 285 HG2 0.03 -0.14 0.05 -0.04 2.34 2.25 1n2kA1 GLU 285 HG3 0.16 0.01 0.14 -0.04 2.34 2.61 1n2kA1 THR 286 H 0.03 0.38 0.21 -0.55 8.28 8.34 1n2kA1 THR 286 HA -0.03 0.12 0.46 -0.75 4.39 4.18 1n2kA1 THR 286 HB -0.01 -0.00 0.03 -0.04 4.32 4.29 1n2kA1 THR 286 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.09 1n2kA1 MET 287 H 0.01 0.28 -0.23 -0.55 8.47 7.98 1n2kA1 MET 287 HA -0.03 0.10 0.31 -0.75 4.52 4.15 1n2kA1 MET 287 HB2 -0.05 -0.04 0.07 -0.04 2.15 2.09 1n2kA1 MET 287 HB3 -0.02 0.13 0.13 -0.04 2.03 2.23 1n2kA1 MET 287 HG2 -0.01 -0.04 -0.01 -0.04 2.63 2.53 1n2kA1 MET 287 HG3 -0.07 0.04 -0.45 -0.04 2.56 2.04 1n2kA1 MET 287 HE3 -0.11 -0.02 -0.19 -0.04 2.10 1.74 1n2kA1 ARG 288 H -0.03 0.29 -0.41 -0.55 8.46 7.76 1n2kA1 ARG 288 HA -0.08 0.06 0.43 -0.75 4.34 4.00 1n2kA1 ARG 288 HB2 0.00 0.16 -0.13 -0.04 1.90 1.89 1n2kA1 ARG 288 HB3 0.02 -0.05 -0.12 -0.04 1.80 1.61 1n2kA1 ARG 288 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 1n2kA1 ARG 288 HG3 0.02 0.00 0.03 -0.04 1.67 1.68 1n2kA1 ARG 288 HD2 -0.38 -0.02 -0.02 -0.04 3.22 2.76 1n2kA1 ARG 288 HD3 -0.21 0.03 -0.14 -0.04 3.22 2.85 1n2kA1 MET 289 H -0.03 0.35 -0.79 -0.55 8.47 7.46 1n2kA1 MET 289 HA -0.03 0.19 0.26 -0.75 4.52 4.18 1n2kA1 MET 289 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.08 1n2kA1 MET 289 HB3 -0.02 -0.05 0.16 -0.04 2.03 2.07 1n2kA1 MET 289 HG2 -0.03 0.10 -0.02 -0.04 2.63 2.64 1n2kA1 MET 289 HG3 -0.03 0.19 -0.33 -0.04 2.56 2.34 1n2kA1 MET 289 HE3 -0.01 -0.01 -0.04 -0.04 2.10 1.99 1n2kA1 SER 290 H -0.01 0.13 0.18 -0.55 8.46 8.21 1n2kA1 SER 290 HA -0.03 0.11 0.42 -0.75 4.49 4.23 1n2kA1 SER 290 HB2 0.01 -0.01 0.14 -0.04 3.95 4.04 1n2kA1 SER 290 HB3 0.01 0.00 0.12 -0.04 3.93 4.03 1n2kA1 ARG 291 H 0.02 0.42 -0.53 -0.55 8.46 7.82 1n2kA1 ARG 291 HA 0.15 -0.01 0.81 -0.75 4.34 4.53 1n2kA1 ARG 291 HB2 0.09 0.23 0.10 -0.04 1.90 2.28 1n2kA1 ARG 291 HB3 0.19 -0.09 0.18 -0.04 1.80 2.03 1n2kA1 ARG 291 HG2 0.13 -0.11 0.06 -0.04 1.67 1.71 1n2kA1 ARG 291 HG3 0.07 -0.02 -0.06 -0.04 1.67 1.62 1n2kA1 ARG 291 HD2 0.10 0.05 0.04 -0.04 3.22 3.38 1n2kA1 ARG 291 HD3 0.18 -0.05 0.07 -0.04 3.22 3.38 1n2kA1 GLY 292 H -0.08 0.60 -0.31 -0.55 8.43 8.09 1n2kA1 GLY 292 HA2 0.06 0.12 0.86 -0.51 4.01 4.54 1n2kA1 GLY 292 HA3 -0.07 0.10 0.23 -0.51 4.01 3.76 1n2kA1 GLY 293 H -0.13 0.03 0.10 -0.55 8.43 7.89 1n2kA1 GLY 293 HA2 -1.07 0.09 0.40 -0.51 4.01 2.92 1n2kA1 GLY 293 HA3 -0.16 0.00 0.35 -0.51 4.01 3.69 1n2kA1 CYS 294 H -0.11 0.11 0.10 -0.55 8.50 8.06 1n2kA1 CYS 294 HA -0.05 0.21 0.86 -0.75 4.58 4.85 1n2kA1 CYS 294 HB2 0.00 0.12 -0.15 -0.04 2.97 2.90 1n2kA1 CYS 294 HB3 0.09 0.01 -0.11 -0.04 2.97 2.92 1n2kA1 SER 295 H 0.00 0.29 0.10 -0.55 8.46 8.31 1n2kA1 SER 295 HA 0.06 -0.09 0.68 -0.75 4.49 4.39 1n2kA1 SER 295 HB2 0.01 -0.07 0.03 -0.04 3.95 3.87 1n2kA1 SER 295 HB3 0.01 0.07 0.10 -0.04 3.93 4.08 1n2kA1 GLY 296 H 0.05 0.00 -0.27 -0.55 8.43 7.67 1n2kA1 GLY 296 HA2 0.06 0.08 0.24 -0.51 4.01 3.89 1n2kA1 GLY 296 HA3 0.14 0.09 0.43 -0.51 4.01 4.16 1n2kA1 LEU 297 H 0.11 0.19 0.16 -0.55 8.37 8.28 1n2kA1 LEU 297 HA 0.00 0.09 0.52 -0.75 4.35 4.21 1n2kA1 LEU 297 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 1n2kA1 LEU 297 HB3 0.05 0.01 0.08 -0.04 1.64 1.74 1n2kA1 LEU 297 HG -0.01 -0.02 -0.41 -0.04 1.64 1.15 1n2kA1 LEU 297 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 1n2kA1 LEU 297 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 1n2kA1 LEU 298 H 0.01 0.21 -0.22 -0.55 8.37 7.82 1n2kA1 LEU 298 HA -0.09 0.08 0.39 -0.75 4.35 3.98 1n2kA1 LEU 298 HB2 -0.05 0.11 -0.05 -0.04 1.64 1.60 1n2kA1 LEU 298 HB3 -0.10 -0.18 -0.09 -0.04 1.64 1.22 1n2kA1 LEU 298 HG -0.19 -0.00 0.03 -0.04 1.64 1.44 1n2kA1 LEU 298 HD13 -0.53 0.00 -0.13 -0.04 0.93 0.24 1n2kA1 LEU 298 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.52 1n2kA1 ARG 299 H -0.09 0.06 0.14 -0.55 8.46 8.01 1n2kA1 ARG 299 HA -0.14 0.17 0.69 -0.75 4.34 4.30 1n2kA1 ARG 299 HB2 -0.22 0.26 0.07 -0.04 1.90 1.98 1n2kA1 ARG 299 HB3 -0.23 -0.16 0.03 -0.04 1.80 1.40 1n2kA1 ARG 299 HG2 -0.53 -0.10 -0.08 -0.04 1.67 0.93 1n2kA1 ARG 299 HG3 -0.28 -0.00 0.05 -0.04 1.67 1.39 1n2kA1 ARG 299 HD2 -0.35 0.31 0.03 -0.04 3.22 3.17 1n2kA1 ARG 299 HD3 -0.68 -0.07 -0.03 -0.04 3.22 2.40 1n2kA1 CYS 300 H -0.15 0.10 0.14 -0.55 8.50 8.04 1n2kA1 CYS 300 HA -0.05 0.04 0.30 -0.75 4.58 4.11 1n2kA1 CYS 300 HB2 0.10 0.10 -0.10 -0.04 2.97 3.03 1n2kA1 CYS 300 HB3 0.10 -0.11 0.19 -0.04 2.97 3.10 1n2kA1 GLY 301 H 0.08 0.14 0.03 -0.55 8.43 8.14 1n2kA1 GLY 301 HA2 0.03 0.19 -0.05 -0.51 4.01 3.68 1n2kA1 GLY 301 HA3 0.03 0.12 0.29 -0.51 4.01 3.93 1n2kA1 LYS 302 H 0.03 0.53 -0.18 -0.55 8.42 8.25 1n2kA1 LYS 302 HA 0.01 0.07 0.37 -0.75 4.32 4.01 1n2kA1 LYS 302 HB2 -0.03 0.28 -0.40 -0.04 1.87 1.68 1n2kA1 LYS 302 HB3 0.02 -0.13 -0.13 -0.04 1.79 1.50 1n2kA1 LYS 302 HG2 -0.30 -0.05 -0.21 -0.04 1.46 0.86 1n2kA1 LYS 302 HG3 -0.13 0.14 0.02 -0.04 1.46 1.45 1n2kA1 LYS 302 HD2 -0.12 0.07 -0.04 -0.04 1.69 1.56 1n2kA1 LYS 302 HD3 -0.16 -0.13 -0.03 -0.04 1.68 1.32 1n2kA1 LYS 302 HE2 -0.68 -0.03 -0.00 -0.04 2.99 2.24 1n2kA1 LYS 302 HE3 -0.17 0.02 0.01 -0.04 2.99 2.81 1n2kA1 GLY 303 H 0.00 0.44 0.28 -0.55 8.43 8.61 1n2kA1 GLY 303 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 1n2kA1 GLY 303 HA3 0.17 -0.02 0.63 -0.51 4.01 4.27 1n2kA1 THR 304 H 0.10 0.40 -0.29 -0.55 8.28 7.95 1n2kA1 THR 304 HA 0.12 0.24 0.86 -0.75 4.39 4.85 1n2kA1 THR 304 HB 0.24 -0.05 0.15 -0.04 4.32 4.61 1n2kA1 THR 304 HG23 0.20 0.04 -0.10 -0.04 1.22 1.32 1n2kA1 THR 305 H -0.01 0.19 0.12 -0.55 8.28 8.03 1n2kA1 THR 305 HA -0.02 0.21 0.60 -0.75 4.39 4.43 1n2kA1 THR 305 HB 0.00 0.00 0.05 -0.04 4.32 4.33 1n2kA1 THR 305 HG23 0.14 0.01 -0.21 -0.04 1.22 1.12 1n2kA1 TYR 306 H 0.04 -0.02 -0.33 -0.55 8.29 7.43 1n2kA1 TYR 306 HA 0.08 0.12 0.43 -0.75 4.56 4.44 1n2kA1 TYR 306 HB2 -0.01 -0.01 -0.08 -0.04 3.06 2.92 1n2kA1 TYR 306 HB3 -0.05 -0.02 -0.01 -0.04 2.98 2.86 1n2kA1 TYR 306 HD2 -0.06 -0.01 -0.04 -0.04 7.15 7.01 1n2kA1 TYR 306 HE2 -0.14 0.14 -0.10 -0.04 6.85 6.71 1n2kA1 GLU 307 H 0.09 0.14 0.11 -0.55 8.60 8.39 1n2kA1 GLU 307 HA -0.02 0.08 0.31 -0.75 4.29 3.91 1n2kA1 GLU 307 HB2 -0.05 -0.12 0.18 -0.04 2.09 2.05 1n2kA1 GLU 307 HB3 -0.11 0.07 0.04 -0.04 1.99 1.95 1n2kA1 GLU 307 HG2 0.02 -0.07 0.08 -0.04 2.34 2.33 1n2kA1 GLU 307 HG3 -0.02 0.17 0.09 -0.04 2.34 2.54 1n2kA1 GLY 308 H 0.00 0.31 -0.18 -0.55 8.43 8.02 1n2kA1 GLY 308 HA2 -0.02 0.02 0.22 -0.51 4.01 3.72 1n2kA1 GLY 308 HA3 -0.00 0.24 -0.18 -0.51 4.01 3.55 1n2kA1 GLY 309 H 0.04 0.36 -0.62 -0.55 8.43 7.67 1n2kA1 GLY 309 HA2 0.03 -0.11 0.47 -0.51 4.01 3.89 1n2kA1 GLY 309 HA3 0.05 0.23 0.11 -0.51 4.01 3.88 1n2kA1 VAL 310 H -0.00 0.25 -0.10 -0.55 8.24 7.83 1n2kA1 VAL 310 HA 0.09 0.19 0.92 -0.75 4.13 4.58 1n2kA1 VAL 310 HB 0.23 0.04 0.05 -0.04 2.12 2.40 1n2kA1 VAL 310 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 1n2kA1 VAL 310 HG23 -0.36 0.05 -0.22 -0.04 0.95 0.37 1n2kA1 ARG 311 H -0.04 0.61 0.07 -0.55 8.46 8.55 1n2kA1 ARG 311 HA -0.31 0.22 0.82 -0.75 4.34 4.31 1n2kA1 ARG 311 HB2 -0.37 -0.14 0.05 -0.04 1.90 1.40 1n2kA1 ARG 311 HB3 -0.29 -0.04 0.09 -0.04 1.80 1.51 1n2kA1 ARG 311 HG2 -0.11 0.12 -0.22 -0.04 1.67 1.41 1n2kA1 ARG 311 HG3 -0.82 -0.04 -0.13 -0.04 1.67 0.64 1n2kA1 ARG 311 HD2 -1.00 -0.10 -0.05 -0.04 3.22 2.03 1n2kA1 ARG 311 HD3 -0.28 0.33 0.03 -0.04 3.22 3.25 1n2kA1 GLU 312 H 0.12 0.42 0.13 -0.55 8.60 8.72 1n2kA1 GLU 312 HA 0.07 0.14 0.66 -0.75 4.29 4.41 1n2kA1 GLU 312 HB2 0.18 -0.02 -0.14 -0.04 2.09 2.07 1n2kA1 GLU 312 HB3 -0.01 -0.09 -0.06 -0.04 1.99 1.79 1n2kA1 GLU 312 HG2 0.11 0.05 -0.47 -0.04 2.34 2.00 1n2kA1 GLU 312 HG3 0.06 0.14 -0.42 -0.04 2.34 2.07 1n2kA1 PRO 313 HA -0.15 0.14 0.45 -0.51 4.44 4.37 1n2kA1 PRO 313 HB2 -0.19 -0.01 -0.09 -0.04 2.28 1.94 1n2kA1 PRO 313 HB3 -0.92 0.07 0.05 -0.04 2.02 1.18 1n2kA1 PRO 313 HG2 -0.13 -0.06 -0.12 -0.04 2.03 1.68 1n2kA1 PRO 313 HG3 -0.13 0.01 -0.12 -0.04 2.03 1.75 1n2kA1 PRO 313 HD2 -0.08 0.08 -0.01 -0.04 3.68 3.62 1n2kA1 PRO 313 HD3 -0.12 0.15 -0.23 -0.04 3.65 3.41 1n2kA1 ALA 314 H 0.24 0.29 0.21 -0.55 8.40 8.59 1n2kA1 ALA 314 HA -0.17 0.49 0.80 -0.75 4.34 4.70 1n2kA1 ALA 314 HB3 -0.74 -0.01 -0.08 -0.04 1.41 0.54 1n2kA1 LEU 315 H 0.08 0.44 0.30 -0.55 8.37 8.64 1n2kA1 LEU 315 HA 0.29 0.32 0.96 -0.75 4.35 5.16 1n2kA1 LEU 315 HB2 0.23 -0.15 0.06 -0.04 1.64 1.74 1n2kA1 LEU 315 HB3 0.19 0.14 -0.11 -0.04 1.64 1.82 1n2kA1 LEU 315 HG 0.28 -0.12 -0.43 -0.04 1.64 1.33 1n2kA1 LEU 315 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.78 1n2kA1 LEU 315 HD23 0.19 0.07 0.09 -0.04 0.89 1.20 1n2kA1 ALA 316 H 0.31 0.55 0.16 -0.55 8.40 8.88 1n2kA1 ALA 316 HA 0.25 0.23 1.03 -0.75 4.34 5.10 1n2kA1 ALA 316 HB3 0.36 -0.02 0.03 -0.04 1.41 1.74 1n2kA1 PHE 317 H 0.32 0.78 0.36 -0.55 8.34 9.25 1n2kA1 PHE 317 HA 0.17 0.18 1.01 -0.75 4.62 5.23 1n2kA1 PHE 317 HB2 0.12 -0.02 -0.13 -0.04 3.15 3.08 1n2kA1 PHE 317 HB3 0.12 -0.07 0.15 -0.04 3.06 3.22 1n2kA1 PHE 317 HD2 0.11 0.11 -0.09 -0.04 7.28 7.37 1n2kA1 PHE 317 HE2 0.09 -0.02 0.03 -0.04 7.38 7.44 1n2kA1 PHE 317 HZ 0.08 -0.08 0.02 -0.04 7.32 7.30 1n2kA1 TRP 318 H -0.34 0.22 0.10 -0.55 7.97 7.40 1n2kA1 TRP 318 HA -0.16 0.32 0.60 -0.75 4.62 4.63 1n2kA1 TRP 318 HB2 -0.00 0.11 -0.15 -0.04 3.23 3.15 1n2kA1 TRP 318 HB3 -0.02 -0.18 0.06 -0.04 3.23 3.05 1n2kA1 TRP 318 HD1 -0.05 0.12 -0.05 -0.04 7.22 7.20 1n2kA1 TRP 318 HE1 -0.40 0.29 -0.16 -0.04 10.20 9.89 1n2kA1 TRP 318 HE3 0.00 -0.08 -0.14 -0.04 7.59 7.34 1n2kA1 TRP 318 HZ2 -0.43 0.08 -0.04 -0.04 7.44 7.01 1n2kA1 TRP 318 HZ3 -0.01 -0.07 -0.08 -0.04 7.13 6.93 1n2kA1 TRP 318 HH2 -0.10 0.06 -0.02 -0.04 7.19 7.08 1n2kA1 PRO 319 HA -0.15 0.03 0.50 -0.51 4.44 4.31 1n2kA1 PRO 319 HB2 0.05 -0.02 -0.05 -0.04 2.28 2.22 1n2kA1 PRO 319 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 1n2kA1 PRO 319 HG2 0.06 -0.05 0.00 -0.04 2.03 2.00 1n2kA1 PRO 319 HG3 -0.41 0.06 0.12 -0.04 2.03 1.76 1n2kA1 PRO 319 HD2 0.13 0.53 0.20 -0.04 3.68 4.49 1n2kA1 PRO 319 HD3 -0.77 0.06 0.18 -0.04 3.65 3.09 1n2kA1 GLY 320 H -0.13 0.12 0.17 -0.55 8.43 8.05 1n2kA1 GLY 320 HA2 -0.22 -0.05 0.34 -0.51 4.01 3.57 1n2kA1 GLY 320 HA3 -0.28 0.09 0.47 -0.51 4.01 3.78 1n2kA1 HIS 321 H -0.25 0.23 -0.27 -0.55 8.41 7.57 1n2kA1 HIS 321 HA -0.42 0.13 0.83 -0.75 4.63 4.41 1n2kA1 HIS 321 HB2 -1.58 0.03 -0.02 -0.04 3.26 1.65 1n2kA1 HIS 321 HB3 -1.26 -0.07 -0.04 -0.04 3.20 1.79 1n2kA1 HIS 321 HD2 -0.68 -0.08 -0.00 -0.04 6.97 6.17 1n2kA1 HIS 321 HE1 -0.08 0.04 0.06 -0.04 7.75 7.73 1n2kA1 ILE 322 H -0.10 0.69 0.20 -0.55 8.25 8.49 1n2kA1 ILE 322 HA 0.00 0.33 0.85 -0.75 4.18 4.60 1n2kA1 ILE 322 HB 0.13 -0.10 0.11 -0.04 1.89 1.99 1n2kA1 ILE 322 HG12 0.20 0.13 -0.23 -0.04 1.49 1.55 1n2kA1 ILE 322 HG13 0.35 -0.01 -0.20 -0.04 1.21 1.30 1n2kA1 ILE 322 HG23 0.11 0.02 -0.12 -0.04 0.93 0.90 1n2kA1 ILE 322 HD13 0.38 -0.03 -0.23 -0.04 0.88 0.96 1n2kA1 ALA 323 H -0.03 0.28 0.06 -0.55 8.40 8.16 1n2kA1 ALA 323 HA -0.04 0.05 0.51 -0.75 4.34 4.10 1n2kA1 ALA 323 HB3 -0.04 0.00 0.02 -0.04 1.41 1.36 1n2kA1 PRO 324 HA 0.03 0.01 0.13 -0.51 4.44 4.10 1n2kA1 PRO 324 HB2 0.02 0.07 -0.01 -0.04 2.28 2.31 1n2kA1 PRO 324 HB3 0.05 -0.03 -0.05 -0.04 2.02 1.94 1n2kA1 PRO 324 HG2 -0.00 -0.04 0.08 -0.04 2.03 2.03 1n2kA1 PRO 324 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 1n2kA1 PRO 324 HD2 -0.02 -0.00 0.20 -0.04 3.68 3.82 1n2kA1 PRO 324 HD3 -0.01 0.20 0.12 -0.04 3.65 3.93 1n2kA1 GLY 325 H 0.00 0.57 0.10 -0.55 8.43 8.56 1n2kA1 GLY 325 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.75 1n2kA1 GLY 325 HA3 -0.04 0.08 0.48 -0.51 4.01 4.02 1n2kA1 VAL 326 H -0.09 0.22 0.19 -0.55 8.24 8.02 1n2kA1 VAL 326 HA -0.13 0.25 1.04 -0.75 4.13 4.54 1n2kA1 VAL 326 HB -0.15 -0.08 0.11 -0.04 2.12 1.96 1n2kA1 VAL 326 HG13 -0.21 0.02 -0.07 -0.04 0.97 0.66 1n2kA1 VAL 326 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 1n2kA1 THR 327 H -0.24 0.53 0.22 -0.55 8.28 8.24 1n2kA1 THR 327 HA -0.22 0.19 1.08 -0.75 4.39 4.69 1n2kA1 THR 327 HB -0.22 0.13 -0.06 -0.04 4.32 4.13 1n2kA1 THR 327 HG23 -0.60 0.00 -0.07 -0.04 1.22 0.51 1n2kA1 HIS 328 H -0.05 0.20 0.14 -0.55 8.41 8.16 1n2kA1 HIS 328 HA 0.10 0.11 0.78 -0.75 4.63 4.86 1n2kA1 HIS 328 HB2 0.04 -0.01 0.04 -0.04 3.26 3.29 1n2kA1 HIS 328 HB3 0.06 0.01 0.12 -0.04 3.20 3.36 1n2kA1 HIS 328 HD2 0.02 0.00 -0.00 -0.04 6.97 6.94 1n2kA1 HIS 328 HE1 0.03 0.03 -0.07 -0.04 7.75 7.70 1n2kA1 GLU 329 H 0.05 -0.00 -0.21 -0.55 8.60 7.90 1n2kA1 GLU 329 HA 0.11 0.10 0.59 -0.75 4.29 4.33 1n2kA1 GLU 329 HB2 0.06 0.01 0.03 -0.04 2.09 2.15 1n2kA1 GLU 329 HB3 0.08 0.07 0.06 -0.04 1.99 2.15 1n2kA1 GLU 329 HG2 0.06 0.03 0.01 -0.04 2.34 2.39 1n2kA1 GLU 329 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 1n2kA1 LEU 330 H 0.10 0.11 0.16 -0.55 8.37 8.19 1n2kA1 LEU 330 HA 0.21 0.20 0.50 -0.75 4.35 4.51 1n2kA1 LEU 330 HB2 0.05 0.13 0.13 -0.04 1.64 1.91 1n2kA1 LEU 330 HB3 0.05 -0.05 -0.20 -0.04 1.64 1.40 1n2kA1 LEU 330 HG 0.08 0.01 -0.11 -0.04 1.64 1.58 1n2kA1 LEU 330 HD13 0.14 0.01 -0.03 -0.04 0.93 1.01 1n2kA1 LEU 330 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.66 1n2kA1 ALA 331 H 0.19 0.55 0.33 -0.55 8.40 8.92 1n2kA1 ALA 331 HA 0.05 0.05 0.71 -0.75 4.34 4.38 1n2kA1 ALA 331 HB3 0.21 0.01 -0.09 -0.04 1.41 1.51 1n2kA1 SER 332 H -0.19 0.18 0.21 -0.55 8.46 8.12 1n2kA1 SER 332 HA -0.57 0.32 0.99 -0.75 4.49 4.48 1n2kA1 SER 332 HB2 -0.06 0.09 -0.14 -0.04 3.95 3.81 1n2kA1 SER 332 HB3 -0.06 -0.02 0.03 -0.04 3.93 3.84 1n2kA1 SER 333 H -0.10 0.55 0.34 -0.55 8.46 8.71 1n2kA1 SER 333 HA 0.17 0.09 0.51 -0.75 4.49 4.50 1n2kA1 SER 333 HB2 0.08 0.01 0.12 -0.04 3.95 4.12 1n2kA1 SER 333 HB3 0.30 0.11 0.14 -0.04 3.93 4.44 1n2kA1 LEU 334 H -0.05 0.03 -0.31 -0.55 8.37 7.50 1n2kA1 LEU 334 HA -0.05 0.21 0.39 -0.75 4.35 4.15 1n2kA1 LEU 334 HB2 -0.04 -0.04 -0.06 -0.04 1.64 1.46 1n2kA1 LEU 334 HB3 -0.07 0.09 -0.25 -0.04 1.64 1.38 1n2kA1 LEU 334 HG -0.01 -0.08 -0.04 -0.04 1.64 1.46 1n2kA1 LEU 334 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1n2kA1 LEU 334 HD23 -0.05 0.02 -0.33 -0.04 0.89 0.49 1n2kA1 ASP 335 H -0.03 0.35 -0.44 -0.55 8.40 7.72 1n2kA1 ASP 335 HA -0.00 0.06 0.82 -0.75 4.63 4.75 1n2kA1 ASP 335 HB2 0.03 0.17 0.15 -0.04 2.71 3.02 1n2kA1 ASP 335 HB3 0.10 0.11 0.17 -0.04 2.70 3.04 1n2kA1 LEU 336 H 0.01 0.25 -0.16 -0.55 8.37 7.92 1n2kA1 LEU 336 HA 0.03 -0.03 0.39 -0.75 4.35 3.99 1n2kA1 LEU 336 HB2 -0.03 0.21 0.17 -0.04 1.64 1.94 1n2kA1 LEU 336 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.55 1n2kA1 LEU 336 HG 0.15 -0.02 0.08 -0.04 1.64 1.81 1n2kA1 LEU 336 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1n2kA1 LEU 336 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.87 1n2kA1 LEU 337 H -0.07 0.23 -0.17 -0.55 8.37 7.81 1n2kA1 LEU 337 HA -0.13 0.02 0.34 -0.75 4.35 3.82 1n2kA1 LEU 337 HB2 -0.11 0.10 -0.04 -0.04 1.64 1.55 1n2kA1 LEU 337 HB3 -0.09 0.04 -0.01 -0.04 1.64 1.54 1n2kA1 LEU 337 HG -0.14 -0.09 -0.05 -0.04 1.64 1.31 1n2kA1 LEU 337 HD13 -0.10 0.12 -0.19 -0.04 0.93 0.72 1n2kA1 LEU 337 HD23 -0.09 -0.01 -0.30 -0.04 0.89 0.44 1n2kA1 PRO 338 HA -0.05 0.10 0.39 -0.51 4.44 4.38 1n2kA1 PRO 338 HB2 0.00 0.11 -0.30 -0.04 2.28 2.05 1n2kA1 PRO 338 HB3 -0.02 -0.00 -0.10 -0.04 2.02 1.85 1n2kA1 PRO 338 HG2 -0.08 -0.04 -0.12 -0.04 2.03 1.74 1n2kA1 PRO 338 HG3 -0.07 0.08 -0.03 -0.04 2.03 1.96 1n2kA1 PRO 338 HD2 -0.04 0.13 -0.21 -0.04 3.68 3.52 1n2kA1 PRO 338 HD3 -0.07 0.12 0.03 -0.04 3.65 3.68 1n2kA1 THR 339 H -0.00 0.58 -0.20 -0.55 8.28 8.11 1n2kA1 THR 339 HA 0.04 -0.13 0.49 -0.75 4.39 4.04 1n2kA1 THR 339 HB 0.03 0.15 0.16 -0.04 4.32 4.63 1n2kA1 THR 339 HG23 0.10 -0.03 -0.17 -0.04 1.22 1.08 1n2kA1 LEU 340 H -0.06 0.82 0.05 -0.55 8.37 8.64 1n2kA1 LEU 340 HA -0.09 0.02 0.40 -0.75 4.35 3.92 1n2kA1 LEU 340 HB2 -0.20 0.10 0.07 -0.04 1.64 1.57 1n2kA1 LEU 340 HB3 -0.27 0.01 -0.01 -0.04 1.64 1.32 1n2kA1 LEU 340 HG -0.07 0.12 0.05 -0.04 1.64 1.70 1n2kA1 LEU 340 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.60 1n2kA1 LEU 340 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1n2kA1 ALA 341 H -0.10 0.51 -0.26 -0.55 8.40 8.00 1n2kA1 ALA 341 HA -0.15 0.02 0.39 -0.75 4.34 3.85 1n2kA1 ALA 341 HB3 -0.09 0.08 0.00 -0.04 1.41 1.36 1n2kA1 ALA 342 H -0.02 0.38 -0.29 -0.55 8.40 7.91 1n2kA1 ALA 342 HA 0.00 0.07 0.46 -0.75 4.34 4.12 1n2kA1 ALA 342 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1n2kA1 LEU 343 H -0.01 0.30 -0.25 -0.55 8.37 7.87 1n2kA1 LEU 343 HA 0.10 0.05 0.55 -0.75 4.35 4.29 1n2kA1 LEU 343 HB2 -0.05 0.09 0.10 -0.04 1.64 1.74 1n2kA1 LEU 343 HB3 0.03 0.01 0.05 -0.04 1.64 1.68 1n2kA1 LEU 343 HG 0.07 0.18 0.03 -0.04 1.64 1.88 1n2kA1 LEU 343 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 1n2kA1 LEU 343 HD23 0.28 -0.02 -0.04 -0.04 0.89 1.07 1n2kA1 ALA 344 H -0.04 0.27 -0.29 -0.55 8.40 7.79 1n2kA1 ALA 344 HA 0.07 0.17 0.81 -0.75 4.34 4.64 1n2kA1 ALA 344 HB3 -0.08 -0.00 0.08 -0.04 1.41 1.37 1n2kA1 GLY 345 H 0.01 0.16 -0.41 -0.55 8.43 7.64 1n2kA1 GLY 345 HA2 0.02 -0.05 0.26 -0.51 4.01 3.73 1n2kA1 GLY 345 HA3 0.03 0.05 0.39 -0.51 4.01 3.96 1n2kA1 ALA 346 H -0.04 0.04 -0.49 -0.55 8.40 7.37 1n2kA1 ALA 346 HA -0.02 0.10 0.51 -0.75 4.34 4.17 1n2kA1 ALA 346 HB3 -0.09 0.00 -0.02 -0.04 1.41 1.26 1n2kA1 PRO 347 HA -0.02 -0.03 0.43 -0.51 4.44 4.31 1n2kA1 PRO 347 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.21 1n2kA1 PRO 347 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1n2kA1 PRO 347 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.03 1n2kA1 PRO 347 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1n2kA1 PRO 347 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1n2kA1 PRO 347 HD3 -0.01 0.28 0.31 -0.04 3.65 4.20 1n2kA1 LEU 348 H -0.03 0.02 0.12 -0.55 8.37 7.94 1n2kA1 LEU 348 HA -0.05 0.12 0.46 -0.75 4.35 4.12 1n2kA1 LEU 348 HB2 -0.03 -0.07 0.09 -0.04 1.64 1.59 1n2kA1 LEU 348 HB3 -0.04 0.11 0.04 -0.04 1.64 1.70 1n2kA1 LEU 348 HG -0.03 0.03 0.02 -0.04 1.64 1.61 1n2kA1 LEU 348 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.84 1n2kA1 LEU 348 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 1n2kA1 PRO 349 HA -0.03 0.05 0.44 -0.51 4.44 4.39 1n2kA1 PRO 349 HB2 -0.04 -0.14 0.05 -0.04 2.28 2.11 1n2kA1 PRO 349 HB3 -0.05 0.05 0.10 -0.04 2.02 2.09 1n2kA1 PRO 349 HG2 -0.05 0.08 -0.00 -0.04 2.03 2.01 1n2kA1 PRO 349 HG3 -0.06 0.13 0.04 -0.04 2.03 2.10 1n2kA1 PRO 349 HD2 -0.06 0.04 0.17 -0.04 3.68 3.79 1n2kA1 PRO 349 HD3 -0.07 0.18 0.13 -0.04 3.65 3.86 1n2kA1 ASN 350 H -0.03 0.08 0.15 -0.55 8.53 8.19 1n2kA1 ASN 350 HA -0.02 0.10 0.40 -0.75 4.76 4.48 1n2kA1 ASN 350 HB2 -0.02 0.01 0.12 -0.04 2.88 2.95 1n2kA1 ASN 350 HB3 -0.02 -0.03 0.11 -0.04 2.79 2.80 1n2kA1 ASN 350 HD21 -0.01 -0.05 0.00 -0.04 7.03 6.93 1n2kA1 ASN 350 HD22 -0.01 0.03 0.03 -0.04 7.74 7.74 1n2kA1 VAL 351 H -0.03 -0.00 -0.15 -0.55 8.24 7.51 1n2kA1 VAL 351 HA -0.03 0.00 0.37 -0.75 4.13 3.72 1n2kA1 VAL 351 HB -0.04 0.04 -0.04 -0.04 2.12 2.04 1n2kA1 VAL 351 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 1n2kA1 VAL 351 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 1n2kA1 THR 352 H -0.04 0.04 0.13 -0.55 8.28 7.86 1n2kA1 THR 352 HA -0.06 0.10 0.53 -0.75 4.39 4.21 1n2kA1 THR 352 HB -0.06 0.05 0.01 -0.04 4.32 4.29 1n2kA1 THR 352 HG23 -0.04 -0.00 0.07 -0.04 1.22 1.20 1n2kA1 LEU 353 H -0.08 0.16 0.24 -0.55 8.37 8.14 1n2kA1 LEU 353 HA -0.10 0.15 0.66 -0.75 4.35 4.31 1n2kA1 LEU 353 HB2 -0.13 -0.04 0.13 -0.04 1.64 1.57 1n2kA1 LEU 353 HB3 -0.12 0.05 0.18 -0.04 1.64 1.70 1n2kA1 LEU 353 HG -0.08 -0.05 0.02 -0.04 1.64 1.49 1n2kA1 LEU 353 HD13 -0.07 0.02 -0.17 -0.04 0.93 0.67 1n2kA1 LEU 353 HD23 -0.07 0.01 0.08 -0.04 0.89 0.88 1n2kA1 ASP 354 H -0.12 0.60 0.41 -0.55 8.40 8.74 1n2kA1 ASP 354 HA -0.18 0.16 0.80 -0.75 4.63 4.66 1n2kA1 ASP 354 HB2 -0.09 -0.01 0.15 -0.04 2.71 2.72 1n2kA1 ASP 354 HB3 -0.09 -0.05 0.22 -0.04 2.70 2.74 1n2kA1 GLY 355 H -0.23 0.11 -0.28 -0.55 8.43 7.48 1n2kA1 GLY 355 HA2 -0.21 0.06 0.75 -0.51 4.01 4.09 1n2kA1 GLY 355 HA3 -0.14 0.35 0.19 -0.51 4.01 3.90 1n2kA1 PHE 356 H 0.07 0.12 0.17 -0.55 8.34 8.14 1n2kA1 PHE 356 HA 0.00 0.24 0.82 -0.75 4.62 4.93 1n2kA1 PHE 356 HB2 0.02 -0.08 -0.11 -0.04 3.15 2.94 1n2kA1 PHE 356 HB3 0.02 0.00 -0.01 -0.04 3.06 3.03 1n2kA1 PHE 356 HD2 0.01 -0.05 -0.09 -0.04 7.28 7.11 1n2kA1 PHE 356 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1n2kA1 PHE 356 HZ 0.03 -0.04 -0.04 -0.04 7.32 7.24 1n2kA1 ASP 357 H 0.20 0.20 0.10 -0.55 8.40 8.36 1n2kA1 ASP 357 HA 0.08 0.13 0.56 -0.75 4.63 4.65 1n2kA1 ASP 357 HB2 0.06 0.10 0.02 -0.04 2.71 2.85 1n2kA1 ASP 357 HB3 0.09 -0.00 0.20 -0.04 2.70 2.95 1n2kA1 LEU 358 H 0.11 0.29 0.16 -0.55 8.37 8.38 1n2kA1 LEU 358 HA 0.12 0.13 0.61 -0.75 4.35 4.45 1n2kA1 LEU 358 HB2 0.16 0.08 0.06 -0.04 1.64 1.90 1n2kA1 LEU 358 HB3 0.22 -0.01 0.08 -0.04 1.64 1.89 1n2kA1 LEU 358 HG 0.19 -0.01 0.01 -0.04 1.64 1.79 1n2kA1 LEU 358 HD13 0.15 0.04 -0.18 -0.04 0.93 0.90 1n2kA1 LEU 358 HD23 0.21 -0.00 -0.00 -0.04 0.89 1.05 1n2kA1 SER 359 H 0.10 0.11 -0.40 -0.55 8.46 7.73 1n2kA1 SER 359 HA 0.15 0.06 0.32 -0.75 4.49 4.26 1n2kA1 SER 359 HB2 0.11 0.06 -0.04 -0.04 3.95 4.04 1n2kA1 SER 359 HB3 0.11 0.09 0.03 -0.04 3.93 4.12 1n2kA1 PRO 360 HA 0.05 0.05 0.32 -0.51 4.44 4.35 1n2kA1 PRO 360 HB2 0.04 0.11 -0.18 -0.04 2.28 2.22 1n2kA1 PRO 360 HB3 0.03 0.01 -0.11 -0.04 2.02 1.90 1n2kA1 PRO 360 HG2 0.04 0.10 0.01 -0.04 2.03 2.14 1n2kA1 PRO 360 HG3 0.04 0.05 -0.03 -0.04 2.03 2.06 1n2kA1 PRO 360 HD2 0.08 0.18 -0.13 -0.04 3.68 3.77 1n2kA1 PRO 360 HD3 0.07 0.05 -0.03 -0.04 3.65 3.71 1n2kA1 LEU 361 H 0.08 0.18 -0.45 -0.55 8.37 7.63 1n2kA1 LEU 361 HA 0.04 0.21 0.33 -0.75 4.35 4.16 1n2kA1 LEU 361 HB2 0.07 -0.11 -0.14 -0.04 1.64 1.41 1n2kA1 LEU 361 HB3 0.13 0.17 0.04 -0.04 1.64 1.95 1n2kA1 LEU 361 HG 0.03 0.07 -0.31 -0.04 1.64 1.39 1n2kA1 LEU 361 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.87 1n2kA1 LEU 361 HD23 0.18 -0.03 -0.10 -0.04 0.89 0.90 1n2kA1 LEU 362 H 0.13 0.41 -0.14 -0.55 8.37 8.22 1n2kA1 LEU 362 HA 0.12 0.01 0.40 -0.75 4.35 4.13 1n2kA1 LEU 362 HB2 0.19 0.04 0.11 -0.04 1.64 1.94 1n2kA1 LEU 362 HB3 0.25 0.03 -0.08 -0.04 1.64 1.79 1n2kA1 LEU 362 HG 0.24 0.08 -0.10 -0.04 1.64 1.82 1n2kA1 LEU 362 HD13 0.22 -0.01 -0.14 -0.04 0.93 0.96 1n2kA1 LEU 362 HD23 0.35 -0.02 -0.09 -0.04 0.89 1.09 1n2kA1 LEU 363 H 0.09 0.68 0.01 -0.55 8.37 8.60 1n2kA1 LEU 363 HA -0.01 0.21 0.40 -0.75 4.35 4.21 1n2kA1 LEU 363 HB2 0.03 -0.11 0.03 -0.04 1.64 1.54 1n2kA1 LEU 363 HB3 -0.01 -0.00 0.06 -0.04 1.64 1.65 1n2kA1 LEU 363 HG 0.12 0.05 0.06 -0.04 1.64 1.83 1n2kA1 LEU 363 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.85 1n2kA1 LEU 363 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1n2kA1 GLY 364 H 0.03 0.23 -0.52 -0.55 8.43 7.62 1n2kA1 GLY 364 HA2 -0.00 0.04 0.31 -0.51 4.01 3.84 1n2kA1 GLY 364 HA3 -0.01 0.08 0.54 -0.51 4.01 4.11 1n2kA1 THR 365 H 0.01 0.28 0.04 -0.55 8.28 8.06 1n2kA1 THR 365 HA -0.00 0.17 0.74 -0.75 4.39 4.54 1n2kA1 THR 365 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 1n2kA1 THR 365 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.07 1n2kA1 GLY 366 H 0.01 0.37 -0.13 -0.55 8.43 8.14 1n2kA1 GLY 366 HA2 0.01 0.10 0.37 -0.51 4.01 3.97 1n2kA1 GLY 366 HA3 0.01 0.00 0.26 -0.51 4.01 3.78 1n2kA1 LYS 367 H 0.01 0.14 0.06 -0.55 8.42 8.08 1n2kA1 LYS 367 HA 0.01 0.20 0.84 -0.75 4.32 4.62 1n2kA1 LYS 367 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.82 1n2kA1 LYS 367 HB3 0.00 0.02 0.06 -0.04 1.79 1.84 1n2kA1 LYS 367 HG2 0.01 0.05 -0.08 -0.04 1.46 1.41 1n2kA1 LYS 367 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.26 1n2kA1 LYS 367 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1n2kA1 LYS 367 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1n2kA1 LYS 367 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1n2kA1 LYS 367 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1n2kA1 SER 368 H 0.02 0.09 0.12 -0.55 8.46 8.14 1n2kA1 SER 368 HA 0.03 0.12 0.52 -0.75 4.49 4.40 1n2kA1 SER 368 HB2 0.08 -0.01 0.06 -0.04 3.95 4.04 1n2kA1 SER 368 HB3 0.04 -0.04 0.15 -0.04 3.93 4.04 1n2kA1 PRO 369 HA -0.18 0.10 0.46 -0.51 4.44 4.31 1n2kA1 PRO 369 HB2 -0.40 0.01 0.05 -0.04 2.28 1.90 1n2kA1 PRO 369 HB3 -0.09 0.05 0.10 -0.04 2.02 2.05 1n2kA1 PRO 369 HG2 -0.11 -0.04 -0.09 -0.04 2.03 1.75 1n2kA1 PRO 369 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 1n2kA1 PRO 369 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 1n2kA1 PRO 369 HD3 0.00 0.28 0.22 -0.04 3.65 4.12 1n2kA1 ARG 370 H -0.19 0.07 -0.41 -0.55 8.46 7.38 1n2kA1 ARG 370 HA -0.58 0.06 0.63 -0.75 4.34 3.69 1n2kA1 ARG 370 HB2 0.08 -0.06 -0.02 -0.04 1.90 1.85 1n2kA1 ARG 370 HB3 -0.01 0.24 0.06 -0.04 1.80 2.05 1n2kA1 ARG 370 HG2 0.03 -0.07 -0.42 -0.04 1.67 1.17 1n2kA1 ARG 370 HG3 0.01 0.01 -0.25 -0.04 1.67 1.40 1n2kA1 ARG 370 HD2 0.16 -0.10 -0.11 -0.04 3.22 3.12 1n2kA1 ARG 370 HD3 0.04 -0.05 -0.28 -0.04 3.22 2.88 1n2kA1 GLN 371 H -0.14 0.12 0.22 -0.55 8.47 8.12 1n2kA1 GLN 371 HA -0.05 0.17 0.92 -0.75 4.36 4.66 1n2kA1 GLN 371 HB2 -0.03 -0.08 0.09 -0.04 2.15 2.10 1n2kA1 GLN 371 HB3 -0.07 0.07 -0.07 -0.04 2.02 1.90 1n2kA1 GLN 371 HG2 -0.08 0.08 0.09 -0.04 2.40 2.46 1n2kA1 GLN 371 HG3 -0.01 0.00 -0.11 -0.04 2.39 2.24 1n2kA1 GLN 371 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 1n2kA1 GLN 371 HE22 -0.06 0.10 -0.00 -0.04 7.69 7.69 1n2kA1 SER 372 H -0.01 0.10 0.18 -0.55 8.46 8.18 1n2kA1 SER 372 HA -0.17 0.37 1.06 -0.75 4.49 5.00 1n2kA1 SER 372 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 1n2kA1 SER 372 HB3 -0.40 0.06 0.09 -0.04 3.93 3.63 1n2kA1 LEU 373 H -0.49 0.64 0.38 -0.55 8.37 8.35 1n2kA1 LEU 373 HA -0.30 0.14 0.80 -0.75 4.35 4.24 1n2kA1 LEU 373 HB2 -0.50 -0.06 0.01 -0.04 1.64 1.06 1n2kA1 LEU 373 HB3 -0.87 0.05 -0.11 -0.04 1.64 0.67 1n2kA1 LEU 373 HG -0.17 0.03 -0.55 -0.04 1.64 0.91 1n2kA1 LEU 373 HD13 -0.41 0.00 -0.19 -0.04 0.93 0.29 1n2kA1 LEU 373 HD23 -0.12 0.00 -0.15 -0.04 0.89 0.58 1n2kA1 PHE 374 H -0.24 0.23 0.16 -0.55 8.34 7.93 1n2kA1 PHE 374 HA -0.35 0.24 1.13 -0.75 4.62 4.88 1n2kA1 PHE 374 HB2 -0.13 -0.02 0.11 -0.04 3.15 3.07 1n2kA1 PHE 374 HB3 -0.19 0.02 0.03 -0.04 3.06 2.88 1n2kA1 PHE 374 HD2 -0.10 0.01 -0.06 -0.04 7.28 7.10 1n2kA1 PHE 374 HE2 -0.02 0.01 -0.21 -0.04 7.38 7.12 1n2kA1 PHE 374 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1n2kA1 PHE 375 H -0.03 0.68 0.38 -0.55 8.34 8.82 1n2kA1 PHE 375 HA 0.08 0.31 1.15 -0.75 4.62 5.40 1n2kA1 PHE 375 HB2 0.01 -0.13 0.16 -0.04 3.15 3.15 1n2kA1 PHE 375 HB3 0.04 0.10 0.07 -0.04 3.06 3.22 1n2kA1 PHE 375 HD2 -0.02 0.09 -0.15 -0.04 7.28 7.15 1n2kA1 PHE 375 HE2 -0.10 -0.03 -0.23 -0.04 7.38 6.98 1n2kA1 PHE 375 HZ -0.98 -0.01 -0.21 -0.04 7.32 6.07 1n2kA1 TYR 376 H 0.28 0.60 0.34 -0.55 8.29 8.95 1n2kA1 TYR 376 HA 0.01 0.06 0.95 -0.75 4.56 4.83 1n2kA1 TYR 376 HB2 -0.06 0.00 0.04 -0.04 3.06 3.01 1n2kA1 TYR 376 HB3 -0.13 0.10 0.00 -0.04 2.98 2.91 1n2kA1 TYR 376 HD2 -0.01 0.05 -0.13 -0.04 7.15 7.02 1n2kA1 TYR 376 HE2 0.13 0.00 -0.17 -0.04 6.85 6.76 1n2kA1 PRO 377 HA -0.13 0.12 0.49 -0.51 4.44 4.41 1n2kA1 PRO 377 HB2 -0.38 -0.09 -0.02 -0.04 2.28 1.75 1n2kA1 PRO 377 HB3 -1.40 0.06 0.02 -0.04 2.02 0.66 1n2kA1 PRO 377 HG2 -0.32 -0.04 -0.43 -0.04 2.03 1.20 1n2kA1 PRO 377 HG3 -1.27 0.11 -0.04 -0.04 2.03 0.79 1n2kA1 PRO 377 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1n2kA1 PRO 377 HD3 -0.70 0.15 0.17 -0.04 3.65 3.23 1n2kA1 SER 378 H 0.02 0.22 0.11 -0.55 8.46 8.26 1n2kA1 SER 378 HA -0.06 0.08 0.42 -0.75 4.49 4.17 1n2kA1 SER 378 HB2 0.32 0.01 0.11 -0.04 3.95 4.35 1n2kA1 SER 378 HB3 0.06 -0.06 0.08 -0.04 3.93 3.97 1n2kA1 TYR 379 H 0.13 0.08 -0.29 -0.55 8.29 7.67 1n2kA1 TYR 379 HA 0.02 0.15 0.83 -0.75 4.56 4.81 1n2kA1 TYR 379 HB2 0.01 -0.03 0.14 -0.04 3.06 3.13 1n2kA1 TYR 379 HB3 0.03 0.07 0.06 -0.04 2.98 3.10 1n2kA1 TYR 379 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.02 1n2kA1 TYR 379 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 1n2kA1 PRO 380 HA -0.01 0.14 0.67 -0.51 4.44 4.72 1n2kA1 PRO 380 HB2 0.18 0.01 -0.05 -0.04 2.28 2.38 1n2kA1 PRO 380 HB3 0.00 0.06 -0.01 -0.04 2.02 2.03 1n2kA1 PRO 380 HG2 -0.54 0.00 -0.11 -0.04 2.03 1.33 1n2kA1 PRO 380 HG3 -0.48 0.05 -0.11 -0.04 2.03 1.44 1n2kA1 PRO 380 HD2 -0.05 0.03 0.08 -0.04 3.68 3.70 1n2kA1 PRO 380 HD3 -0.12 0.36 -0.36 -0.04 3.65 3.48 1n2kA1 ASP 381 H 0.12 0.32 0.20 -0.55 8.40 8.50 1n2kA1 ASP 381 HA -0.02 0.16 0.52 -0.75 4.63 4.54 1n2kA1 ASP 381 HB2 -0.05 -0.06 0.11 -0.04 2.71 2.67 1n2kA1 ASP 381 HB3 0.03 0.20 -0.09 -0.04 2.70 2.79 1n2kA1 GLU 382 H -0.36 0.20 0.12 -0.55 8.60 8.02 1n2kA1 GLU 382 HA -0.76 0.15 0.45 -0.75 4.29 3.38 1n2kA1 GLU 382 HB2 -0.26 -0.03 0.09 -0.04 2.09 1.84 1n2kA1 GLU 382 HB3 -0.30 0.12 0.12 -0.04 1.99 1.89 1n2kA1 GLU 382 HG2 -1.13 0.04 0.04 -0.04 2.34 1.25 1n2kA1 GLU 382 HG3 -0.73 -0.05 0.04 -0.04 2.34 1.56 1n2kA1 VAL 383 H -0.14 -0.05 -0.32 -0.55 8.24 7.18 1n2kA1 VAL 383 HA -0.07 0.19 0.58 -0.75 4.13 4.07 1n2kA1 VAL 383 HB -0.05 -0.07 0.05 -0.04 2.12 2.01 1n2kA1 VAL 383 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1n2kA1 VAL 383 HG23 -0.05 -0.01 -0.01 -0.04 0.95 0.84 1n2kA1 ARG 384 H -0.08 -0.04 -0.07 -0.55 8.46 7.73 1n2kA1 ARG 384 HA 0.02 0.14 0.56 -0.75 4.34 4.31 1n2kA1 ARG 384 HB2 -0.13 -0.01 0.04 -0.04 1.90 1.75 1n2kA1 ARG 384 HB3 -0.95 0.06 -0.05 -0.04 1.80 0.83 1n2kA1 ARG 384 HG2 -0.25 0.04 -0.07 -0.04 1.67 1.35 1n2kA1 ARG 384 HG3 -0.13 -0.13 -0.04 -0.04 1.67 1.34 1n2kA1 ARG 384 HD2 -0.17 0.02 -0.03 -0.04 3.22 3.01 1n2kA1 ARG 384 HD3 -0.69 0.02 -0.06 -0.04 3.22 2.45 1n2kA1 GLY 385 H -0.02 0.26 -0.02 -0.55 8.43 8.11 1n2kA1 GLY 385 HA2 0.17 0.01 0.25 -0.51 4.01 3.93 1n2kA1 GLY 385 HA3 0.05 0.07 0.32 -0.51 4.01 3.94 1n2kA1 VAL 386 H -0.05 0.09 0.12 -0.55 8.24 7.85 1n2kA1 VAL 386 HA -0.56 0.01 0.47 -0.75 4.13 3.30 1n2kA1 VAL 386 HB -0.05 0.04 -0.00 -0.04 2.12 2.07 1n2kA1 VAL 386 HG13 -0.54 -0.01 -0.03 -0.04 0.97 0.35 1n2kA1 VAL 386 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.91 1n2kA1 PHE 387 H 0.19 0.39 0.41 -0.55 8.34 8.77 1n2kA1 PHE 387 HA 0.36 0.13 0.72 -0.75 4.62 5.08 1n2kA1 PHE 387 HB2 0.11 0.02 0.09 -0.04 3.15 3.33 1n2kA1 PHE 387 HB3 0.16 0.03 -0.01 -0.04 3.06 3.20 1n2kA1 PHE 387 HD2 0.08 0.08 -0.24 -0.04 7.28 7.15 1n2kA1 PHE 387 HE2 -0.15 -0.03 -0.15 -0.04 7.38 7.01 1n2kA1 PHE 387 HZ -0.10 -0.02 -0.07 -0.04 7.32 7.09 1n2kA1 ALA 388 H 0.27 0.37 0.29 -0.55 8.40 8.78 1n2kA1 ALA 388 HA 0.19 0.21 1.00 -0.75 4.34 4.99 1n2kA1 ALA 388 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.33 1n2kA1 VAL 389 H 0.11 0.43 0.34 -0.55 8.24 8.57 1n2kA1 VAL 389 HA -0.20 0.30 1.12 -0.75 4.13 4.59 1n2kA1 VAL 389 HB 0.16 -0.06 0.10 -0.04 2.12 2.28 1n2kA1 VAL 389 HG13 -0.47 0.01 -0.07 -0.04 0.97 0.40 1n2kA1 VAL 389 HG23 0.23 -0.01 -0.18 -0.04 0.95 0.94 1n2kA1 ARG 390 H -0.35 0.66 0.39 -0.55 8.46 8.60 1n2kA1 ARG 390 HA -0.02 0.30 1.21 -0.75 4.34 5.08 1n2kA1 ARG 390 HB2 0.05 -0.03 -0.07 -0.04 1.90 1.80 1n2kA1 ARG 390 HB3 -0.17 -0.06 0.06 -0.04 1.80 1.59 1n2kA1 ARG 390 HG2 -0.05 -0.02 -0.40 -0.04 1.67 1.16 1n2kA1 ARG 390 HG3 0.01 0.07 -0.30 -0.04 1.67 1.42 1n2kA1 ARG 390 HD2 0.02 -0.06 -0.16 -0.04 3.22 2.98 1n2kA1 ARG 390 HD3 -0.13 -0.03 -0.16 -0.04 3.22 2.86 1n2kA1 THR 391 H 0.02 0.66 0.18 -0.55 8.28 8.59 1n2kA1 THR 391 HA -0.06 0.35 0.95 -0.75 4.39 4.87 1n2kA1 THR 391 HB 0.03 -0.07 0.15 -0.04 4.32 4.38 1n2kA1 THR 391 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 1n2kA1 GLY 392 H -0.01 0.44 0.18 -0.55 8.43 8.50 1n2kA1 GLY 392 HA2 0.02 0.08 0.40 -0.51 4.01 4.00 1n2kA1 GLY 392 HA3 0.05 -0.02 0.60 -0.51 4.01 4.13 1n2kA1 LYS 393 H -0.01 0.12 0.27 -0.55 8.42 8.24 1n2kA1 LYS 393 HA -0.04 0.26 0.76 -0.75 4.32 4.55 1n2kA1 LYS 393 HB2 -0.19 -0.27 0.18 -0.04 1.87 1.56 1n2kA1 LYS 393 HB3 -0.09 0.09 0.05 -0.04 1.79 1.80 1n2kA1 LYS 393 HG2 -0.17 0.03 0.13 -0.04 1.46 1.41 1n2kA1 LYS 393 HG3 -0.82 -0.01 -0.08 -0.04 1.46 0.51 1n2kA1 LYS 393 HD2 -0.21 -0.10 0.01 -0.04 1.69 1.34 1n2kA1 LYS 393 HD3 -0.10 0.07 0.02 -0.04 1.68 1.62 1n2kA1 LYS 393 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1n2kA1 LYS 393 HE3 -0.25 -0.03 -0.02 -0.04 2.99 2.64 1n2kA1 TYR 394 H 0.10 0.39 -0.00 -0.55 8.29 8.23 1n2kA1 TYR 394 HA 0.04 0.30 1.09 -0.75 4.56 5.24 1n2kA1 TYR 394 HB2 -0.00 0.12 0.19 -0.04 3.06 3.32 1n2kA1 TYR 394 HB3 -0.00 0.01 -0.02 -0.04 2.98 2.92 1n2kA1 TYR 394 HD2 0.01 0.06 -0.03 -0.04 7.15 7.15 1n2kA1 TYR 394 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.75 1n2kA1 LYS 395 H 0.18 0.54 0.37 -0.55 8.42 8.95 1n2kA1 LYS 395 HA 0.05 0.31 1.12 -0.75 4.32 5.06 1n2kA1 LYS 395 HB2 0.08 -0.00 -0.13 -0.04 1.87 1.78 1n2kA1 LYS 395 HB3 0.16 -0.09 0.10 -0.04 1.79 1.93 1n2kA1 LYS 395 HG2 -0.12 0.04 -0.35 -0.04 1.46 0.99 1n2kA1 LYS 395 HG3 0.03 0.04 -0.19 -0.04 1.46 1.30 1n2kA1 LYS 395 HD2 0.01 0.00 -0.12 -0.04 1.69 1.54 1n2kA1 LYS 395 HD3 0.08 -0.09 -0.10 -0.04 1.68 1.53 1n2kA1 LYS 395 HE2 -0.51 0.00 -0.15 -0.04 2.99 2.29 1n2kA1 LYS 395 HE3 -0.31 0.02 -0.17 -0.04 2.99 2.49 1n2kA1 ALA 396 H -0.02 0.65 0.36 -0.55 8.40 8.85 1n2kA1 ALA 396 HA -0.10 0.34 0.95 -0.75 4.34 4.78 1n2kA1 ALA 396 HB3 -0.35 -0.01 -0.00 -0.04 1.41 1.00 1n2kA1 HIS 397 H -0.11 0.38 0.18 -0.55 8.41 8.32 1n2kA1 HIS 397 HA 0.01 0.25 1.04 -0.75 4.63 5.18 1n2kA1 HIS 397 HB2 -0.07 -0.09 0.21 -0.04 3.26 3.26 1n2kA1 HIS 397 HB3 0.00 0.04 -0.05 -0.04 3.20 3.15 1n2kA1 HIS 397 HD2 0.35 0.10 -0.19 -0.04 6.97 7.18 1n2kA1 HIS 397 HE1 -0.24 -0.04 -0.22 -0.04 7.75 7.21 1n2kA1 PHE 398 H 0.20 0.58 0.27 -0.55 8.34 8.83 1n2kA1 PHE 398 HA -0.13 0.08 0.67 -0.75 4.62 4.49 1n2kA1 PHE 398 HB2 0.03 0.21 0.15 -0.04 3.15 3.49 1n2kA1 PHE 398 HB3 -0.29 -0.03 0.14 -0.04 3.06 2.84 1n2kA1 PHE 398 HD2 -0.02 0.09 -0.05 -0.04 7.28 7.25 1n2kA1 PHE 398 HE2 -0.01 -0.04 -0.04 -0.04 7.38 7.26 1n2kA1 PHE 398 HZ -0.00 -0.00 -0.32 -0.04 7.32 6.96 1n2kA1 PHE 399 H 0.11 0.37 0.07 -0.55 8.34 8.34 1n2kA1 PHE 399 HA -0.24 0.23 0.77 -0.75 4.62 4.63 1n2kA1 PHE 399 HB2 -1.81 -0.05 0.03 -0.04 3.15 1.28 1n2kA1 PHE 399 HB3 -1.10 -0.01 -0.07 -0.04 3.06 1.85 1n2kA1 PHE 399 HD2 -0.21 0.03 -0.16 -0.04 7.28 6.89 1n2kA1 PHE 399 HE2 -0.04 0.08 -0.02 -0.04 7.38 7.35 1n2kA1 PHE 399 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1n2kA1 THR 400 H 0.02 0.59 0.28 -0.55 8.28 8.62 1n2kA1 THR 400 HA 0.09 0.14 0.93 -0.75 4.39 4.79 1n2kA1 THR 400 HB 0.15 -0.03 0.02 -0.04 4.32 4.42 1n2kA1 THR 400 HG23 0.07 -0.00 -0.17 -0.04 1.22 1.08 1n2kA1 GLN 401 H 0.09 0.19 0.15 -0.55 8.47 8.36 1n2kA1 GLN 401 HA 0.15 0.18 0.41 -0.75 4.36 4.35 1n2kA1 GLN 401 HB2 0.30 0.04 -0.32 -0.04 2.15 2.13 1n2kA1 GLN 401 HB3 0.28 -0.10 -0.05 -0.04 2.02 2.11 1n2kA1 GLN 401 HG2 0.15 0.37 -0.02 -0.04 2.40 2.85 1n2kA1 GLN 401 HG3 0.14 -0.03 0.04 -0.04 2.39 2.49 1n2kA1 GLN 401 HE21 0.13 -0.10 0.02 -0.04 6.97 6.98 1n2kA1 GLN 401 HE22 0.20 -0.00 -0.01 -0.04 7.69 7.84 1n2kA1 GLY 402 H 0.13 0.46 0.11 -0.55 8.43 8.59 1n2kA1 GLY 402 HA2 0.19 0.04 0.75 -0.51 4.01 4.47 1n2kA1 GLY 402 HA3 0.13 0.38 0.17 -0.51 4.01 4.17 1n2kA1 SER 403 H 0.13 0.93 0.07 -0.55 8.46 9.04 1n2kA1 SER 403 HA 0.10 0.13 0.64 -0.75 4.49 4.61 1n2kA1 SER 403 HB2 0.16 0.23 -0.34 -0.04 3.95 3.97 1n2kA1 SER 403 HB3 0.16 0.04 -0.04 -0.04 3.93 4.05 1n2kA1 ALA 404 H -0.00 0.26 0.15 -0.55 8.40 8.25 1n2kA1 ALA 404 HA -0.03 0.00 0.43 -0.75 4.34 3.99 1n2kA1 ALA 404 HB3 -0.15 0.04 0.10 -0.04 1.41 1.35 1n2kA1 HIS 405 H -0.03 0.11 -0.19 -0.55 8.41 7.76 1n2kA1 HIS 405 HA 0.00 0.04 0.42 -0.75 4.63 4.34 1n2kA1 HIS 405 HB2 0.04 0.33 -0.09 -0.04 3.26 3.51 1n2kA1 HIS 405 HB3 0.02 -0.05 0.01 -0.04 3.20 3.13 1n2kA1 HIS 405 HD2 0.07 0.02 0.00 -0.04 6.97 7.02 1n2kA1 HIS 405 HE1 0.06 0.03 -0.02 -0.04 7.75 7.78 1n2kA1 SER 406 H 0.12 0.24 -0.52 -0.55 8.46 7.75 1n2kA1 SER 406 HA 0.07 0.05 0.80 -0.75 4.49 4.65 1n2kA1 SER 406 HB2 0.12 0.20 0.11 -0.04 3.95 4.33 1n2kA1 SER 406 HB3 0.08 -0.14 0.14 -0.04 3.93 3.97 1n2kA1 ASP 407 H 0.03 0.26 -0.50 -0.55 8.40 7.64 1n2kA1 ASP 407 HA 0.10 0.02 0.44 -0.75 4.63 4.44 1n2kA1 ASP 407 HB2 -0.04 0.27 0.15 -0.04 2.71 3.06 1n2kA1 ASP 407 HB3 -0.09 -0.00 0.10 -0.04 2.70 2.66 1n2kA1 THR 408 H -0.24 0.08 0.12 -0.55 8.28 7.68 1n2kA1 THR 408 HA -0.12 -0.00 0.31 -0.75 4.39 3.83 1n2kA1 THR 408 HB -0.04 -0.05 0.17 -0.04 4.32 4.36 1n2kA1 THR 408 HG23 -0.06 -0.03 -0.12 -0.04 1.22 0.98 1n2kA1 THR 409 H 0.18 0.04 -0.51 -0.55 8.28 7.43 1n2kA1 THR 409 HA 0.04 0.17 0.64 -0.75 4.39 4.49 1n2kA1 THR 409 HB 0.04 0.13 -0.04 -0.04 4.32 4.40 1n2kA1 THR 409 HG23 0.08 0.02 -0.06 -0.04 1.22 1.23 1n2kA1 ALA 410 H 0.01 0.15 0.14 -0.55 8.40 8.15 1n2kA1 ALA 410 HA 0.05 0.13 0.48 -0.75 4.34 4.24 1n2kA1 ALA 410 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1n2kA1 ASP 411 H -0.06 0.02 -0.13 -0.55 8.40 7.68 1n2kA1 ASP 411 HA -0.14 0.20 0.60 -0.75 4.63 4.53 1n2kA1 ASP 411 HB2 -0.14 0.06 0.10 -0.04 2.71 2.69 1n2kA1 ASP 411 HB3 -0.18 -0.07 0.14 -0.04 2.70 2.55 1n2kA1 PRO 412 HA -0.84 0.06 0.39 -0.51 4.44 3.53 1n2kA1 PRO 412 HB2 -0.08 0.03 -0.02 -0.04 2.28 2.17 1n2kA1 PRO 412 HB3 -0.07 0.06 0.09 -0.04 2.02 2.07 1n2kA1 PRO 412 HG2 -0.11 -0.01 0.07 -0.04 2.03 1.94 1n2kA1 PRO 412 HG3 -0.07 0.08 0.08 -0.04 2.03 2.08 1n2kA1 PRO 412 HD2 -0.13 0.05 0.29 -0.04 3.68 3.85 1n2kA1 PRO 412 HD3 -0.10 0.34 0.30 -0.04 3.65 4.15 1n2kA1 ALA 413 H -0.21 0.11 -0.24 -0.55 8.40 7.51 1n2kA1 ALA 413 HA -0.03 0.11 0.35 -0.75 4.34 4.02 1n2kA1 ALA 413 HB3 -0.14 0.01 -0.00 -0.04 1.41 1.24 1n2kA1 CYS 414 H -0.24 0.21 -0.36 -0.55 8.50 7.57 1n2kA1 CYS 414 HA 0.08 0.11 0.58 -0.75 4.58 4.60 1n2kA1 CYS 414 HB2 -0.02 0.17 0.05 -0.04 2.97 3.13 1n2kA1 CYS 414 HB3 0.03 -0.06 0.13 -0.04 2.97 3.04 1n2kA1 HIS 415 H -0.21 0.17 -0.23 -0.55 8.41 7.59 1n2kA1 HIS 415 HA 0.01 0.08 0.28 -0.75 4.63 4.25 1n2kA1 HIS 415 HB2 0.01 0.12 0.06 -0.04 3.26 3.41 1n2kA1 HIS 415 HB3 0.00 -0.15 0.10 -0.04 3.20 3.11 1n2kA1 HIS 415 HD2 -0.01 0.09 -0.05 -0.04 6.97 6.96 1n2kA1 HIS 415 HE1 -0.02 0.05 -0.14 -0.04 7.75 7.60 1n2kA1 ALA 416 H 0.08 0.12 0.01 -0.55 8.40 8.06 1n2kA1 ALA 416 HA 0.07 0.14 0.11 -0.75 4.34 3.90 1n2kA1 ALA 416 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1n2kA1 SER 417 H 0.10 -0.05 -0.35 -0.55 8.46 7.62 1n2kA1 SER 417 HA 0.04 0.05 0.29 -0.75 4.49 4.11 1n2kA1 SER 417 HB2 0.10 0.03 -0.05 -0.04 3.95 3.99 1n2kA1 SER 417 HB3 0.05 0.02 -0.03 -0.04 3.93 3.94 1n2kA1 SER 418 H 0.09 0.20 -0.46 -0.55 8.46 7.73 1n2kA1 SER 418 HA 0.05 -0.03 0.44 -0.75 4.49 4.20 1n2kA1 SER 418 HB2 0.09 0.15 0.08 -0.04 3.95 4.23 1n2kA1 SER 418 HB3 0.08 0.01 -0.03 -0.04 3.93 3.95 1n2kA1 SER 419 H 0.05 0.08 0.20 -0.55 8.46 8.24 1n2kA1 SER 419 HA 0.05 0.12 0.50 -0.75 4.49 4.41 1n2kA1 SER 419 HB2 0.03 0.04 -0.09 -0.04 3.95 3.90 1n2kA1 SER 419 HB3 0.03 -0.04 0.12 -0.04 3.93 3.99 1n2kA1 LEU 420 H 0.06 0.07 0.16 -0.55 8.37 8.11 1n2kA1 LEU 420 HA 0.11 0.34 0.61 -0.75 4.35 4.65 1n2kA1 LEU 420 HB2 0.11 -0.03 0.17 -0.04 1.64 1.85 1n2kA1 LEU 420 HB3 0.07 -0.06 0.20 -0.04 1.64 1.81 1n2kA1 LEU 420 HG 0.13 0.07 -0.05 -0.04 1.64 1.75 1n2kA1 LEU 420 HD13 0.19 -0.01 -0.01 -0.04 0.93 1.05 1n2kA1 LEU 420 HD23 0.03 -0.00 -0.29 -0.04 0.89 0.59 1n2kA1 THR 421 H 0.03 0.48 0.39 -0.55 8.28 8.63 1n2kA1 THR 421 HA -0.03 0.12 1.01 -0.75 4.39 4.73 1n2kA1 THR 421 HB -0.12 0.03 0.07 -0.04 4.32 4.26 1n2kA1 THR 421 HG23 0.02 0.07 -0.13 -0.04 1.22 1.14 1n2kA1 ALA 422 H -0.12 0.08 0.16 -0.55 8.40 7.97 1n2kA1 ALA 422 HA -0.51 0.22 0.76 -0.75 4.34 4.04 1n2kA1 ALA 422 HB3 -0.15 -0.01 0.08 -0.04 1.41 1.29 1n2kA1 HIS 423 H -0.44 0.54 0.23 -0.55 8.41 8.19 1n2kA1 HIS 423 HA -0.11 0.08 0.79 -0.75 4.63 4.63 1n2kA1 HIS 423 HB2 -0.19 0.12 0.14 -0.04 3.26 3.29 1n2kA1 HIS 423 HB3 -0.13 0.02 -0.06 -0.04 3.20 2.99 1n2kA1 HIS 423 HD2 -0.08 -0.03 -0.44 -0.04 6.97 6.37 1n2kA1 HIS 423 HE1 -0.02 -0.07 -0.10 -0.04 7.75 7.52 1n2kA1 GLU 424 H -0.01 0.21 -0.05 -0.55 8.60 8.20 1n2kA1 GLU 424 HA -0.02 0.05 0.69 -0.75 4.29 4.25 1n2kA1 GLU 424 HB2 -0.04 -0.05 -0.01 -0.04 2.09 1.95 1n2kA1 GLU 424 HB3 -0.02 0.00 -0.01 -0.04 1.99 1.93 1n2kA1 GLU 424 HG2 -0.06 0.03 -0.20 -0.04 2.34 2.07 1n2kA1 GLU 424 HG3 -0.02 -0.04 -0.03 -0.04 2.34 2.21 1n2kA1 PRO 425 HA -0.03 0.09 0.33 -0.51 4.44 4.33 1n2kA1 PRO 425 HB2 -0.07 0.07 -0.04 -0.04 2.28 2.19 1n2kA1 PRO 425 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 1n2kA1 PRO 425 HG2 -0.06 0.04 -0.02 -0.04 2.03 1.95 1n2kA1 PRO 425 HG3 -0.04 0.03 0.05 -0.04 2.03 2.02 1n2kA1 PRO 425 HD2 -0.03 0.13 0.42 -0.04 3.68 4.17 1n2kA1 PRO 425 HD3 -0.02 0.04 0.17 -0.04 3.65 3.79 1n2kA1 PRO 426 HA -0.15 0.19 0.29 -0.51 4.44 4.26 1n2kA1 PRO 426 HB2 -0.63 -0.12 -0.22 -0.04 2.28 1.26 1n2kA1 PRO 426 HB3 -0.88 0.11 -0.08 -0.04 2.02 1.13 1n2kA1 PRO 426 HG2 -0.28 -0.06 -0.12 -0.04 2.03 1.54 1n2kA1 PRO 426 HG3 -0.48 0.04 -0.05 -0.04 2.03 1.50 1n2kA1 PRO 426 HD2 -0.07 0.03 0.13 -0.04 3.68 3.73 1n2kA1 PRO 426 HD3 -0.02 0.19 0.16 -0.04 3.65 3.94 1n2kA1 LEU 427 H -0.23 0.44 0.18 -0.55 8.37 8.21 1n2kA1 LEU 427 HA -0.32 0.04 0.50 -0.75 4.35 3.81 1n2kA1 LEU 427 HB2 -0.14 -0.05 0.19 -0.04 1.64 1.60 1n2kA1 LEU 427 HB3 -0.51 -0.03 -0.02 -0.04 1.64 1.04 1n2kA1 LEU 427 HG -0.76 0.12 0.06 -0.04 1.64 1.02 1n2kA1 LEU 427 HD13 -0.34 -0.00 -0.05 -0.04 0.93 0.50 1n2kA1 LEU 427 HD23 -0.37 0.01 -0.06 -0.04 0.89 0.43 1n2kA1 LEU 428 H -0.30 0.06 0.18 -0.55 8.37 7.76 1n2kA1 LEU 428 HA -0.12 0.29 0.90 -0.75 4.35 4.67 1n2kA1 LEU 428 HB2 -0.14 0.14 -0.04 -0.04 1.64 1.56 1n2kA1 LEU 428 HB3 -0.11 -0.23 0.14 -0.04 1.64 1.40 1n2kA1 LEU 428 HG 0.11 -0.04 -0.20 -0.04 1.64 1.47 1n2kA1 LEU 428 HD13 -0.02 0.04 -0.16 -0.04 0.93 0.75 1n2kA1 LEU 428 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.58 1n2kA1 TYR 429 H 0.14 0.59 0.30 -0.55 8.29 8.76 1n2kA1 TYR 429 HA 0.07 0.18 1.02 -0.75 4.56 5.08 1n2kA1 TYR 429 HB2 0.09 0.08 0.09 -0.04 3.06 3.28 1n2kA1 TYR 429 HB3 0.04 0.03 -0.06 -0.04 2.98 2.95 1n2kA1 TYR 429 HD2 0.13 0.09 -0.21 -0.04 7.15 7.13 1n2kA1 TYR 429 HE2 -0.20 -0.02 -0.47 -0.04 6.85 6.12 1n2kA1 ASP 430 H 0.17 0.24 0.15 -0.55 8.40 8.41 1n2kA1 ASP 430 HA -0.23 0.24 0.83 -0.75 4.63 4.72 1n2kA1 ASP 430 HB2 0.02 0.03 0.08 -0.04 2.71 2.79 1n2kA1 ASP 430 HB3 0.01 -0.01 0.23 -0.04 2.70 2.89 1n2kA1 LEU 431 H -0.04 0.80 0.24 -0.55 8.37 8.82 1n2kA1 LEU 431 HA 0.01 0.11 0.03 -0.75 4.35 3.75 1n2kA1 LEU 431 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 1n2kA1 LEU 431 HB3 0.04 0.03 0.02 -0.04 1.64 1.68 1n2kA1 LEU 431 HG 0.07 0.01 -0.07 -0.04 1.64 1.61 1n2kA1 LEU 431 HD13 0.11 0.02 -0.12 -0.04 0.93 0.90 1n2kA1 LEU 431 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 1n2kA1 SER 432 H -0.09 0.09 -0.20 -0.55 8.46 7.71 1n2kA1 SER 432 HA -0.04 0.17 0.41 -0.75 4.49 4.28 1n2kA1 SER 432 HB2 -0.06 0.06 0.05 -0.04 3.95 3.96 1n2kA1 SER 432 HB3 -0.08 -0.01 0.08 -0.04 3.93 3.88 1n2kA1 LYS 433 H -0.03 0.08 -0.27 -0.55 8.42 7.65 1n2kA1 LYS 433 HA -0.00 0.25 0.89 -0.75 4.32 4.71 1n2kA1 LYS 433 HB2 0.01 0.01 0.12 -0.04 1.87 1.96 1n2kA1 LYS 433 HB3 -0.01 0.00 -0.04 -0.04 1.79 1.70 1n2kA1 LYS 433 HG2 -0.02 -0.11 0.03 -0.04 1.46 1.32 1n2kA1 LYS 433 HG3 0.04 0.05 -0.08 -0.04 1.46 1.42 1n2kA1 LYS 433 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 1n2kA1 LYS 433 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1n2kA1 LYS 433 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.95 1n2kA1 LYS 433 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1n2kA1 ASP 434 H 0.02 0.23 -0.10 -0.55 8.40 8.01 1n2kA1 ASP 434 HA 0.07 0.14 0.77 -0.75 4.63 4.85 1n2kA1 ASP 434 HB2 0.19 0.08 -0.07 -0.04 2.71 2.86 1n2kA1 ASP 434 HB3 0.13 0.09 0.19 -0.04 2.70 3.07 1n2kA1 PRO 435 HA -0.02 0.05 0.55 -0.51 4.44 4.51 1n2kA1 PRO 435 HB2 -0.05 0.00 -0.00 -0.04 2.28 2.19 1n2kA1 PRO 435 HB3 -0.01 0.20 0.13 -0.04 2.02 2.30 1n2kA1 PRO 435 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 1n2kA1 PRO 435 HG3 0.01 0.09 -0.02 -0.04 2.03 2.07 1n2kA1 PRO 435 HD2 0.02 0.12 -0.10 -0.04 3.68 3.67 1n2kA1 PRO 435 HD3 0.00 0.26 -0.22 -0.04 3.65 3.65 1n2kA1 GLY 436 H -0.06 0.07 -0.39 -0.55 8.43 7.51 1n2kA1 GLY 436 HA2 -0.12 0.14 0.50 -0.51 4.01 4.03 1n2kA1 GLY 436 HA3 -0.11 0.07 0.23 -0.51 4.01 3.68 1n2kA1 GLU 437 H -0.19 0.35 -0.48 -0.55 8.60 7.74 1n2kA1 GLU 437 HA -0.71 0.02 0.20 -0.75 4.29 3.05 1n2kA1 GLU 437 HB2 -0.39 0.09 -0.11 -0.04 2.09 1.63 1n2kA1 GLU 437 HB3 -1.15 -0.00 0.07 -0.04 1.99 0.87 1n2kA1 GLU 437 HG2 -0.39 0.03 -0.06 -0.04 2.34 1.87 1n2kA1 GLU 437 HG3 -0.20 0.12 -0.23 -0.04 2.34 1.99 1n2kA1 ASN 438 H -0.28 -0.02 -0.13 -0.55 8.53 7.55 1n2kA1 ASN 438 HA -0.29 0.25 0.83 -0.75 4.76 4.79 1n2kA1 ASN 438 HB2 -0.88 -0.06 0.01 -0.04 2.88 1.91 1n2kA1 ASN 438 HB3 -1.03 0.01 -0.04 -0.04 2.79 1.69 1n2kA1 ASN 438 HD21 -0.19 -0.00 -0.04 -0.04 7.03 6.76 1n2kA1 ASN 438 HD22 -0.26 -0.02 0.02 -0.04 7.74 7.45 1n2kA1 TYR 439 H -0.05 0.02 0.02 -0.55 8.29 7.72 1n2kA1 TYR 439 HA 0.07 0.22 1.01 -0.75 4.56 5.11 1n2kA1 TYR 439 HB2 0.06 -0.04 0.14 -0.04 3.06 3.18 1n2kA1 TYR 439 HB3 0.03 0.07 -0.03 -0.04 2.98 3.02 1n2kA1 TYR 439 HD2 0.02 0.04 -0.03 -0.04 7.15 7.13 1n2kA1 TYR 439 HE2 -0.00 0.04 -0.03 -0.04 6.85 6.81 1n2kA1 ASN 440 H 0.06 0.23 0.07 -0.55 8.53 8.34 1n2kA1 ASN 440 HA -0.43 0.23 0.49 -0.75 4.76 4.30 1n2kA1 ASN 440 HB2 -0.25 0.07 0.02 -0.04 2.88 2.68 1n2kA1 ASN 440 HB3 -0.10 0.00 0.12 -0.04 2.79 2.77 1n2kA1 ASN 440 HD21 -0.17 0.17 -0.21 -0.04 7.03 6.78 1n2kA1 ASN 440 HD22 -0.14 0.05 -0.11 -0.04 7.74 7.50 1n2kA1 LEU 441 H -0.12 0.75 0.41 -0.55 8.37 8.87 1n2kA1 LEU 441 HA 0.01 0.08 0.45 -0.75 4.35 4.14 1n2kA1 LEU 441 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.64 1n2kA1 LEU 441 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 1n2kA1 LEU 441 HG 0.06 0.18 0.09 -0.04 1.64 1.93 1n2kA1 LEU 441 HD13 0.25 -0.03 -0.11 -0.04 0.93 1.00 1n2kA1 LEU 441 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 1n2kA1 LEU 442 H -0.12 0.05 -0.02 -0.55 8.37 7.74 1n2kA1 LEU 442 HA -0.06 0.13 0.42 -0.75 4.35 4.10 1n2kA1 LEU 442 HB2 -0.12 -0.06 0.06 -0.04 1.64 1.47 1n2kA1 LEU 442 HB3 -0.08 0.10 0.01 -0.04 1.64 1.62 1n2kA1 LEU 442 HG -0.07 0.05 -0.12 -0.04 1.64 1.47 1n2kA1 LEU 442 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.63 1n2kA1 LEU 442 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.67 1n2kA1 GLY 443 H -0.06 0.23 -0.97 -0.55 8.43 7.08 1n2kA1 GLY 443 HA2 -0.05 0.10 0.20 -0.51 4.01 3.75 1n2kA1 GLY 443 HA3 -0.03 0.07 0.12 -0.51 4.01 3.65 1n2kA1 ALA 448 HA -0.02 0.01 0.17 -0.75 4.34 3.74 1n2kA1 ALA 448 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 1n2kA1 THR 449 H -0.02 0.10 0.10 -0.55 8.28 7.91 1n2kA1 THR 449 HA -0.01 0.15 0.45 -0.75 4.39 4.23 1n2kA1 THR 449 HB -0.00 -0.14 0.18 -0.04 4.32 4.32 1n2kA1 THR 449 HG23 0.01 -0.08 0.02 -0.04 1.22 1.13 1n2kA1 PRO 450 HA -0.03 0.13 0.38 -0.51 4.44 4.41 1n2kA1 PRO 450 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.28 1n2kA1 PRO 450 HB3 -0.01 0.07 0.09 -0.04 2.02 2.12 1n2kA1 PRO 450 HG2 -0.01 0.04 0.10 -0.04 2.03 2.13 1n2kA1 PRO 450 HG3 -0.01 0.12 0.13 -0.04 2.03 2.22 1n2kA1 PRO 450 HD2 -0.01 0.04 0.23 -0.04 3.68 3.91 1n2kA1 PRO 450 HD3 -0.01 0.22 0.27 -0.04 3.65 4.09 1n2kA1 GLU 451 H -0.01 0.07 -0.29 -0.55 8.60 7.83 1n2kA1 GLU 451 HA -0.02 0.13 0.46 -0.75 4.29 4.11 1n2kA1 GLU 451 HB2 0.02 0.03 0.07 -0.04 2.09 2.18 1n2kA1 GLU 451 HB3 0.04 -0.06 0.07 -0.04 1.99 1.99 1n2kA1 GLU 451 HG2 0.10 -0.00 -0.18 -0.04 2.34 2.22 1n2kA1 GLU 451 HG3 0.06 0.04 0.02 -0.04 2.34 2.42 1n2kA1 VAL 452 H -0.04 0.04 -0.13 -0.55 8.24 7.57 1n2kA1 VAL 452 HA -0.41 0.03 0.38 -0.75 4.13 3.38 1n2kA1 VAL 452 HB -0.05 0.09 0.15 -0.04 2.12 2.26 1n2kA1 VAL 452 HG13 -0.10 0.02 -0.17 -0.04 0.97 0.68 1n2kA1 VAL 452 HG23 0.06 -0.01 0.04 -0.04 0.95 0.99 1n2kA1 LEU 453 H -0.07 0.95 -0.10 -0.55 8.37 8.59 1n2kA1 LEU 453 HA -0.08 0.02 0.30 -0.75 4.35 3.84 1n2kA1 LEU 453 HB2 -0.05 0.17 -0.21 -0.04 1.64 1.51 1n2kA1 LEU 453 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.45 1n2kA1 LEU 453 HG -0.04 -0.08 -0.09 -0.04 1.64 1.39 1n2kA1 LEU 453 HD13 -0.04 0.03 0.01 -0.04 0.93 0.89 1n2kA1 LEU 453 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.79 1n2kA1 GLN 454 H -0.08 0.37 -0.48 -0.55 8.47 7.73 1n2kA1 GLN 454 HA -0.05 0.04 0.52 -0.75 4.36 4.12 1n2kA1 GLN 454 HB2 -0.04 0.11 0.15 -0.04 2.15 2.34 1n2kA1 GLN 454 HB3 -0.06 0.10 0.14 -0.04 2.02 2.16 1n2kA1 GLN 454 HG2 -0.03 -0.03 -0.09 -0.04 2.40 2.21 1n2kA1 GLN 454 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.35 1n2kA1 GLN 454 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1n2kA1 GLN 454 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1n2kA1 ALA 455 H -0.20 0.42 -0.16 -0.55 8.40 7.91 1n2kA1 ALA 455 HA -0.12 0.04 0.49 -0.75 4.34 4.00 1n2kA1 ALA 455 HB3 -0.55 0.04 0.13 -0.04 1.41 0.99 1n2kA1 LEU 456 H -0.15 0.46 -0.22 -0.55 8.37 7.91 1n2kA1 LEU 456 HA -0.08 0.02 0.39 -0.75 4.35 3.92 1n2kA1 LEU 456 HB2 -0.11 0.00 0.04 -0.04 1.64 1.53 1n2kA1 LEU 456 HB3 -0.07 0.18 0.14 -0.04 1.64 1.85 1n2kA1 LEU 456 HG -0.02 -0.02 -0.27 -0.04 1.64 1.29 1n2kA1 LEU 456 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1n2kA1 LEU 456 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1n2kA1 LYS 457 H -0.04 0.46 -0.08 -0.55 8.42 8.20 1n2kA1 LYS 457 HA 0.01 0.02 0.37 -0.75 4.32 3.96 1n2kA1 LYS 457 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 1n2kA1 LYS 457 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 1n2kA1 LYS 457 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1n2kA1 LYS 457 HG3 -0.02 0.18 0.13 -0.04 1.46 1.71 1n2kA1 LYS 457 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1n2kA1 LYS 457 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1n2kA1 LYS 457 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1n2kA1 LYS 457 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1n2kA1 GLN 458 H -0.02 0.28 -0.60 -0.55 8.47 7.58 1n2kA1 GLN 458 HA 0.02 0.04 0.50 -0.75 4.36 4.17 1n2kA1 GLN 458 HB2 -0.01 0.08 0.12 -0.04 2.15 2.29 1n2kA1 GLN 458 HB3 -0.02 0.14 0.20 -0.04 2.02 2.30 1n2kA1 GLN 458 HG2 0.02 -0.02 -0.20 -0.04 2.40 2.16 1n2kA1 GLN 458 HG3 0.02 -0.03 0.02 -0.04 2.39 2.35 1n2kA1 GLN 458 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1n2kA1 GLN 458 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 1n2kA1 LEU 459 H 0.01 0.65 0.03 -0.55 8.37 8.51 1n2kA1 LEU 459 HA 0.08 0.00 0.39 -0.75 4.35 4.06 1n2kA1 LEU 459 HB2 0.04 0.09 0.17 -0.04 1.64 1.90 1n2kA1 LEU 459 HB3 0.13 -0.06 -0.00 -0.04 1.64 1.67 1n2kA1 LEU 459 HG 0.01 0.13 0.09 -0.04 1.64 1.82 1n2kA1 LEU 459 HD13 0.00 -0.05 -0.17 -0.04 0.93 0.67 1n2kA1 LEU 459 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1n2kA1 GLN 460 H 0.10 0.61 -0.18 -0.55 8.47 8.45 1n2kA1 GLN 460 HA 0.24 0.05 0.49 -0.75 4.36 4.40 1n2kA1 GLN 460 HB2 0.07 0.06 0.08 -0.04 2.15 2.32 1n2kA1 GLN 460 HB3 0.08 -0.03 0.01 -0.04 2.02 2.04 1n2kA1 GLN 460 HG2 0.35 -0.02 0.01 -0.04 2.40 2.69 1n2kA1 GLN 460 HG3 0.11 0.19 -0.01 -0.04 2.39 2.64 1n2kA1 GLN 460 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.93 1n2kA1 GLN 460 HE22 0.07 -0.00 0.00 -0.04 7.69 7.72 1n2kA1 LEU 461 H 0.05 0.38 -0.29 -0.55 8.37 7.97 1n2kA1 LEU 461 HA 0.01 0.03 0.47 -0.75 4.35 4.10 1n2kA1 LEU 461 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1n2kA1 LEU 461 HB3 0.03 0.12 0.18 -0.04 1.64 1.92 1n2kA1 LEU 461 HG 0.02 -0.02 -0.14 -0.04 1.64 1.46 1n2kA1 LEU 461 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1n2kA1 LEU 461 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1n2kA1 LEU 462 H 0.08 0.52 -0.11 -0.55 8.37 8.31 1n2kA1 LEU 462 HA 0.11 0.02 0.39 -0.75 4.35 4.13 1n2kA1 LEU 462 HB2 0.13 0.09 0.10 -0.04 1.64 1.92 1n2kA1 LEU 462 HB3 0.35 -0.03 -0.05 -0.04 1.64 1.86 1n2kA1 LEU 462 HG 0.07 0.14 0.02 -0.04 1.64 1.83 1n2kA1 LEU 462 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1n2kA1 LEU 462 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.98 1n2kA1 LYS 463 H 0.06 0.38 -0.36 -0.55 8.42 7.94 1n2kA1 LYS 463 HA 0.06 0.01 0.43 -0.75 4.32 4.07 1n2kA1 LYS 463 HB2 -0.29 0.02 0.09 -0.04 1.87 1.65 1n2kA1 LYS 463 HB3 -0.32 0.14 0.17 -0.04 1.79 1.74 1n2kA1 LYS 463 HG2 -0.26 -0.01 -0.26 -0.04 1.46 0.88 1n2kA1 LYS 463 HG3 -0.25 -0.07 0.01 -0.04 1.46 1.11 1n2kA1 LYS 463 HD2 -2.57 -0.06 -0.02 -0.04 1.69 -1.00 1n2kA1 LYS 463 HD3 -0.96 -0.02 0.01 -0.04 1.68 0.66 1n2kA1 LYS 463 HE2 -0.17 0.30 0.03 -0.04 2.99 3.11 1n2kA1 LYS 463 HE3 -0.32 -0.07 0.02 -0.04 2.99 2.58 1n2kA1 ALA 464 H -0.07 0.47 -0.05 -0.55 8.40 8.21 1n2kA1 ALA 464 HA -0.07 0.03 0.35 -0.75 4.34 3.90 1n2kA1 ALA 464 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1n2kA1 GLN 465 H -0.01 0.44 -0.39 -0.55 8.47 7.97 1n2kA1 GLN 465 HA -0.02 0.03 0.49 -0.75 4.36 4.11 1n2kA1 GLN 465 HB2 0.00 0.11 0.15 -0.04 2.15 2.37 1n2kA1 GLN 465 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 1n2kA1 GLN 465 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.31 1n2kA1 GLN 465 HG3 0.01 0.19 0.04 -0.04 2.39 2.59 1n2kA1 GLN 465 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 1n2kA1 GLN 465 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1n2kA1 LEU 466 H -0.08 0.48 -0.07 -0.55 8.37 8.15 1n2kA1 LEU 466 HA -0.15 0.01 0.49 -0.75 4.35 3.95 1n2kA1 LEU 466 HB2 -0.53 0.07 0.15 -0.04 1.64 1.30 1n2kA1 LEU 466 HB3 -0.22 0.06 0.15 -0.04 1.64 1.58 1n2kA1 LEU 466 HG -0.13 -0.03 -0.08 -0.04 1.64 1.36 1n2kA1 LEU 466 HD13 -0.40 -0.01 0.03 -0.04 0.93 0.51 1n2kA1 LEU 466 HD23 -0.66 -0.02 -0.03 -0.04 0.89 0.14 1n2kA1 ASP 467 H -0.06 0.60 -0.00 -0.55 8.40 8.38 1n2kA1 ASP 467 HA 0.02 -0.01 0.39 -0.75 4.63 4.27 1n2kA1 ASP 467 HB2 -0.05 0.05 0.05 -0.04 2.71 2.72 1n2kA1 ASP 467 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.63 1n2kA1 ALA 468 H -0.04 0.25 -0.47 -0.55 8.40 7.59 1n2kA1 ALA 468 HA -0.03 0.03 0.47 -0.75 4.34 4.05 1n2kA1 ALA 468 HB3 -0.03 0.00 0.10 -0.04 1.41 1.45 1n2kA1 ALA 469 H -0.04 0.32 -0.10 -0.55 8.40 8.04 1n2kA1 ALA 469 HA -0.02 0.03 0.51 -0.75 4.34 4.10 1n2kA1 ALA 469 HB3 -0.05 -0.04 0.10 -0.04 1.41 1.38 1n2kA1 VAL 470 H -0.02 0.56 0.11 -0.55 8.24 8.33 1n2kA1 VAL 470 HA -0.00 -0.02 0.47 -0.75 4.13 3.82 1n2kA1 VAL 470 HB 0.09 0.10 0.05 -0.04 2.12 2.31 1n2kA1 VAL 470 HG13 0.04 -0.04 -0.30 -0.04 0.97 0.63 1n2kA1 VAL 470 HG23 -0.05 -0.03 0.03 -0.04 0.95 0.86 1n2kA1 THR 471 H 0.03 0.15 0.16 -0.55 8.28 8.08 1n2kA1 THR 471 HA 0.07 0.16 0.85 -0.75 4.39 4.72 1n2kA1 THR 471 HB 0.02 0.10 -0.02 -0.04 4.32 4.37 1n2kA1 THR 471 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1n2kA1 PHE 472 H 0.26 0.09 0.04 -0.55 8.34 8.18 1n2kA1 PHE 472 HA -0.08 0.09 0.38 -0.75 4.62 4.25 1n2kA1 PHE 472 HB2 -0.03 -0.08 0.09 -0.04 3.15 3.09 1n2kA1 PHE 472 HB3 0.01 0.11 -0.06 -0.04 3.06 3.08 1n2kA1 PHE 472 HD2 -0.31 0.00 -0.25 -0.04 7.28 6.69 1n2kA1 PHE 472 HE2 -0.20 -0.03 -0.33 -0.04 7.38 6.77 1n2kA1 PHE 472 HZ 0.02 -0.01 -0.18 -0.04 7.32 7.10 1n2kA1 GLY 473 H 0.04 0.62 0.40 -0.55 8.43 8.94 1n2kA1 GLY 473 HA2 0.05 0.05 0.56 -0.51 4.01 4.16 1n2kA1 GLY 473 HA3 0.02 0.20 0.29 -0.51 4.01 4.02 1n2kA1 PRO 474 HA 0.01 -0.06 0.37 -0.51 4.44 4.25 1n2kA1 PRO 474 HB2 -0.04 0.03 0.03 -0.04 2.28 2.26 1n2kA1 PRO 474 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1n2kA1 PRO 474 HG2 -0.00 0.01 0.06 -0.04 2.03 2.07 1n2kA1 PRO 474 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1n2kA1 PRO 474 HD2 -0.01 0.11 0.14 -0.04 3.68 3.89 1n2kA1 PRO 474 HD3 0.02 0.15 0.22 -0.04 3.65 4.01 1n2kA1 SER 475 H -0.12 0.04 0.16 -0.55 8.46 7.99 1n2kA1 SER 475 HA -0.74 0.20 0.59 -0.75 4.49 3.78 1n2kA1 SER 475 HB2 -0.47 0.02 0.14 -0.04 3.95 3.60 1n2kA1 SER 475 HB3 -0.18 -0.08 0.20 -0.04 3.93 3.83 1n2kA1 GLN 476 H -0.33 0.81 0.49 -0.55 8.47 8.90 1n2kA1 GLN 476 HA -0.14 0.07 0.51 -0.75 4.36 4.05 1n2kA1 GLN 476 HB2 -0.22 0.05 0.09 -0.04 2.15 2.03 1n2kA1 GLN 476 HB3 -0.20 -0.19 -0.04 -0.04 2.02 1.55 1n2kA1 GLN 476 HG2 -0.17 0.20 0.10 -0.04 2.40 2.48 1n2kA1 GLN 476 HG3 -0.20 0.09 -0.03 -0.04 2.39 2.21 1n2kA1 GLN 476 HE21 -0.05 -0.09 0.00 -0.04 6.97 6.79 1n2kA1 GLN 476 HE22 -0.09 0.15 -0.04 -0.04 7.69 7.67 1n2kA1 VAL 477 H -0.24 0.34 -0.02 -0.55 8.24 7.77 1n2kA1 VAL 477 HA -0.10 0.03 0.41 -0.75 4.13 3.72 1n2kA1 VAL 477 HB -0.15 0.09 -0.15 -0.04 2.12 1.87 1n2kA1 VAL 477 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.79 1n2kA1 VAL 477 HG23 -0.16 0.04 -0.32 -0.04 0.95 0.47 1n2kA1 ALA 478 H -0.15 0.18 -0.34 -0.55 8.40 7.54 1n2kA1 ALA 478 HA -0.03 0.06 0.48 -0.75 4.34 4.10 1n2kA1 ALA 478 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1n2kA1 ARG 479 H -0.06 0.28 -0.71 -0.55 8.46 7.42 1n2kA1 ARG 479 HA -0.02 0.04 0.41 -0.75 4.34 4.02 1n2kA1 ARG 479 HB2 -0.03 0.19 0.07 -0.04 1.90 2.09 1n2kA1 ARG 479 HB3 0.00 -0.06 0.06 -0.04 1.80 1.77 1n2kA1 ARG 479 HG2 -0.02 -0.07 0.01 -0.04 1.67 1.55 1n2kA1 ARG 479 HG3 -0.06 0.19 0.05 -0.04 1.67 1.81 1n2kA1 ARG 479 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1n2kA1 ARG 479 HD3 -0.04 -0.01 0.07 -0.04 3.22 3.20 1n2kA1 GLY 480 H -0.02 0.13 -0.66 -0.55 8.43 7.34 1n2kA1 GLY 480 HA2 0.00 -0.02 0.28 -0.51 4.01 3.77 1n2kA1 GLY 480 HA3 0.00 0.15 0.61 -0.51 4.01 4.27 1n2kA1 GLU 481 H 0.01 0.16 0.19 -0.55 8.60 8.42 1n2kA1 GLU 481 HA 0.01 0.26 0.96 -0.75 4.29 4.77 1n2kA1 GLU 481 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1n2kA1 GLU 481 HB3 0.01 -0.01 -0.10 -0.04 1.99 1.85 1n2kA1 GLU 481 HG2 0.00 -0.00 -0.23 -0.04 2.34 2.07 1n2kA1 GLU 481 HG3 0.00 -0.03 -0.25 -0.04 2.34 2.02 1n2kA1 ASP 482 H 0.02 0.85 0.16 -0.55 8.40 8.89 1n2kA1 ASP 482 HA 0.02 0.14 0.80 -0.75 4.63 4.83 1n2kA1 ASP 482 HB2 0.02 0.09 -0.16 -0.04 2.71 2.62 1n2kA1 ASP 482 HB3 0.03 0.07 0.08 -0.04 2.70 2.84 1n2kA1 PRO 483 HA 0.02 0.07 0.48 -0.51 4.44 4.50 1n2kA1 PRO 483 HB2 0.01 0.06 0.03 -0.04 2.28 2.34 1n2kA1 PRO 483 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1n2kA1 PRO 483 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 1n2kA1 PRO 483 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1n2kA1 PRO 483 HD2 0.01 0.15 0.23 -0.04 3.68 4.03 1n2kA1 PRO 483 HD3 0.01 0.14 0.05 -0.04 3.65 3.81 1n2kA1 ALA 484 H 0.02 0.05 -0.49 -0.55 8.40 7.44 1n2kA1 ALA 484 HA 0.02 0.09 0.41 -0.75 4.34 4.11 1n2kA1 ALA 484 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1n2kA1 LEU 485 H 0.04 0.46 -0.35 -0.55 8.37 7.97 1n2kA1 LEU 485 HA 0.05 0.14 0.55 -0.75 4.35 4.34 1n2kA1 LEU 485 HB2 0.06 0.04 0.01 -0.04 1.64 1.71 1n2kA1 LEU 485 HB3 0.08 0.09 0.03 -0.04 1.64 1.80 1n2kA1 LEU 485 HG 0.04 -0.15 -0.04 -0.04 1.64 1.45 1n2kA1 LEU 485 HD13 0.07 0.01 -0.17 -0.04 0.93 0.80 1n2kA1 LEU 485 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.72 1n2kA1 GLN 486 H 0.04 0.25 -0.41 -0.55 8.47 7.81 1n2kA1 GLN 486 HA 0.09 0.06 0.42 -0.75 4.36 4.17 1n2kA1 GLN 486 HB2 0.03 0.08 0.11 -0.04 2.15 2.33 1n2kA1 GLN 486 HB3 0.05 0.00 -0.05 -0.04 2.02 1.98 1n2kA1 GLN 486 HG2 0.02 -0.04 -0.12 -0.04 2.40 2.22 1n2kA1 GLN 486 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 1n2kA1 GLN 486 HE21 0.01 0.05 0.08 -0.04 6.97 7.07 1n2kA1 GLN 486 HE22 0.01 -0.10 0.13 -0.04 7.69 7.68 1n2kA1 ILE 487 H 0.12 0.10 0.17 -0.55 8.25 8.09 1n2kA1 ILE 487 HA 0.05 0.07 0.39 -0.75 4.18 3.93 1n2kA1 ILE 487 HB 0.06 -0.02 0.15 -0.04 1.89 2.04 1n2kA1 ILE 487 HG12 0.06 0.07 0.03 -0.04 1.49 1.61 1n2kA1 ILE 487 HG13 0.11 0.05 0.14 -0.04 1.21 1.48 1n2kA1 ILE 487 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.65 1n2kA1 ILE 487 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 1n2kA1 CYS 488 H 0.03 0.22 0.17 -0.55 8.50 8.37 1n2kA1 CYS 488 HA -0.01 0.16 0.85 -0.75 4.58 4.82 1n2kA1 CYS 488 HB2 0.02 0.11 -0.07 -0.04 2.97 2.99 1n2kA1 CYS 488 HB3 0.03 -0.03 -0.01 -0.04 2.97 2.91 1n2kA1 CYS 489 H -0.06 0.17 -0.02 -0.55 8.50 8.05 1n2kA1 CYS 489 HA 0.03 0.05 0.31 -0.75 4.58 4.23 1n2kA1 CYS 489 HB2 -0.07 0.01 -0.17 -0.04 2.97 2.70 1n2kA1 CYS 489 HB3 -0.15 0.06 -0.10 -0.04 2.97 2.73 1n2kA1 HIS 490 H 0.01 0.01 -0.19 -0.55 8.41 7.70 1n2kA1 HIS 490 HA 0.01 0.24 0.82 -0.75 4.63 4.94 1n2kA1 HIS 490 HB2 0.02 -0.10 0.09 -0.04 3.26 3.23 1n2kA1 HIS 490 HB3 0.01 0.05 -0.02 -0.04 3.20 3.19 1n2kA1 HIS 490 HD2 0.01 0.03 -0.68 -0.04 6.97 6.29 1n2kA1 HIS 490 HE1 0.02 -0.06 0.05 -0.04 7.75 7.72 1n2kA1 PRO 491 HA 0.04 -0.01 0.44 -0.51 4.44 4.40 1n2kA1 PRO 491 HB2 0.03 -0.01 0.04 -0.04 2.28 2.29 1n2kA1 PRO 491 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 1n2kA1 PRO 491 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 1n2kA1 PRO 491 HG3 0.04 0.13 0.01 -0.04 2.03 2.17 1n2kA1 PRO 491 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 1n2kA1 PRO 491 HD3 0.08 0.49 0.05 -0.04 3.65 4.23 1n2kA1 GLY 492 H 0.03 0.12 0.19 -0.55 8.43 8.23 1n2kA1 GLY 492 HA2 0.02 -0.01 0.34 -0.51 4.01 3.86 1n2kA1 GLY 492 HA3 0.02 0.05 0.48 -0.51 4.01 4.05 1n2kA1 CYS 493 H 0.04 0.04 -0.04 -0.55 8.50 7.99 1n2kA1 CYS 493 HA 0.06 0.12 0.33 -0.75 4.58 4.33 1n2kA1 CYS 493 HB2 0.07 0.61 0.06 -0.04 2.97 3.67 1n2kA1 CYS 493 HB3 0.03 -0.14 -0.09 -0.04 2.97 2.73 1n2kA1 THR 494 H 0.04 0.32 0.04 -0.55 8.28 8.13 1n2kA1 THR 494 HA 0.02 -0.11 0.59 -0.75 4.39 4.14 1n2kA1 THR 494 HB 0.02 -0.02 0.00 -0.04 4.32 4.28 1n2kA1 THR 494 HG23 0.02 0.03 -0.14 -0.04 1.22 1.09 1n2kA1 PRO 495 HA 0.02 0.05 0.42 -0.51 4.44 4.41 1n2kA1 PRO 495 HB2 0.01 0.10 0.01 -0.04 2.28 2.37 1n2kA1 PRO 495 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1n2kA1 PRO 495 HG2 0.01 -0.02 0.15 -0.04 2.03 2.12 1n2kA1 PRO 495 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1n2kA1 PRO 495 HD2 0.01 0.12 0.46 -0.04 3.68 4.23 1n2kA1 PRO 495 HD3 0.01 0.10 -0.07 -0.04 3.65 3.65 1n2kA1 ARG 496 H 0.02 0.20 0.04 -0.55 8.46 8.16 1n2kA1 ARG 496 HA 0.02 -0.05 0.36 -0.75 4.34 3.92 1n2kA1 ARG 496 HB2 0.02 0.01 0.04 -0.04 1.90 1.92 1n2kA1 ARG 496 HB3 0.02 0.08 0.02 -0.04 1.80 1.87 1n2kA1 ARG 496 HG2 0.02 -0.05 -0.16 -0.04 1.67 1.44 1n2kA1 ARG 496 HG3 0.02 0.22 -0.19 -0.04 1.67 1.68 1n2kA1 ARG 496 HD2 0.02 -0.08 0.02 -0.04 3.22 3.14 1n2kA1 ARG 496 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1n2kA1 PRO 497 HA 0.01 0.03 0.32 -0.51 4.44 4.29 1n2kA1 PRO 497 HB2 0.01 0.06 -0.12 -0.04 2.28 2.19 1n2kA1 PRO 497 HB3 0.01 0.06 -0.01 -0.04 2.02 2.04 1n2kA1 PRO 497 HG2 0.01 0.10 -0.27 -0.04 2.03 1.83 1n2kA1 PRO 497 HG3 0.01 0.10 -0.30 -0.04 2.03 1.81 1n2kA1 PRO 497 HD2 0.01 0.06 0.34 -0.04 3.68 4.05 1n2kA1 PRO 497 HD3 0.01 0.12 -0.03 -0.04 3.65 3.71 1n2kA1 ALA 498 H 0.02 0.21 -0.11 -0.55 8.40 7.97 1n2kA1 ALA 498 HA 0.05 0.12 0.35 -0.75 4.34 4.11 1n2kA1 ALA 498 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1n2kA1 CYS 499 H 0.02 0.24 -0.37 -0.55 8.50 7.84 1n2kA1 CYS 499 HA 0.03 0.09 0.34 -0.75 4.58 4.28 1n2kA1 CYS 499 HB2 0.03 0.05 -0.14 -0.04 2.97 2.87 1n2kA1 CYS 499 HB3 0.02 0.09 -0.35 -0.04 2.97 2.69 1n2kA1 CYS 500 H -0.00 0.43 -0.41 -0.55 8.50 7.97 1n2kA1 CYS 500 HA -0.19 -0.07 0.55 -0.75 4.58 4.12 1n2kA1 CYS 500 HB2 -0.06 0.18 0.25 -0.04 2.97 3.31 1n2kA1 CYS 500 HB3 -0.08 -0.24 0.15 -0.04 2.97 2.77 1n2kA1 HIS 501 H -0.44 0.24 0.28 -0.55 8.41 7.95 1n2kA1 HIS 501 HA -0.11 0.35 0.90 -0.75 4.63 5.02 1n2kA1 HIS 501 HB2 -0.12 0.04 -0.13 -0.04 3.26 3.01 1n2kA1 HIS 501 HB3 -0.07 -0.07 -0.08 -0.04 3.20 2.94 1n2kA1 HIS 501 HD2 -0.05 0.31 -0.16 -0.04 6.97 7.03 1n2kA1 HIS 501 HE1 -0.02 -0.09 0.05 -0.04 7.75 7.65 1n2kA1 CYS 502 H -0.01 0.48 0.12 -0.55 8.50 8.54 1n2kA1 CYS 502 HA 0.08 0.02 0.36 -0.75 4.58 4.29 1n2kA1 CYS 502 HB2 0.05 0.03 0.10 -0.04 2.97 3.11 1n2kA1 CYS 502 HB3 0.14 0.19 0.25 -0.04 2.97 3.51 1n2kA1 PRO 503 HA 0.00 0.19 0.33 -0.51 4.44 4.45 1n2kA1 PRO 503 HB2 0.02 0.02 -0.03 -0.04 2.28 2.24 1n2kA1 PRO 503 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1n2kA1 PRO 503 HG2 0.13 0.02 0.05 -0.04 2.03 2.19 1n2kA1 PRO 503 HG3 0.18 0.11 0.07 -0.04 2.03 2.35 1n2kA1 PRO 503 HD2 0.08 0.11 0.09 -0.04 3.68 3.92 1n2kA1 PRO 503 HD3 0.21 0.07 0.16 -0.04 3.65 4.04 1n2kA1 ASP 504 H -0.02 0.14 0.05 -0.55 8.40 8.02 1n2kA1 ASP 504 HA -0.04 0.31 0.62 -0.75 4.63 4.77 1n2kA1 ASP 504 HB2 -0.07 -0.04 0.10 -0.04 2.71 2.66 1n2kA1 ASP 504 HB3 -0.06 0.03 0.07 -0.04 2.70 2.70