============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 9 0.840 3.361 2.095 18.326 -99.200 -91.000 PHE 12 1.000 9.983 2.274 16.514 -99.200 -91.000 HIS 17 0.900 4.268 -4.190 22.576 -99.200 -91.000 TRP 19 1.040 7.237 3.450 26.624 -99.200 -91.000 TRP6 19 1.020 6.761 4.049 24.378 -99.200 -91.000 TYR 22 0.840 1.966 7.704 31.353 -99.200 -91.000 PHE 25 1.000 -5.212 -2.977 21.252 -99.200 -91.000 PHE 26 1.000 1.194 -4.271 24.278 -99.200 -91.000 PHE 46 1.000 -24.163 -8.961 27.022 -99.200 -91.000 HIS 53 0.900 -8.000 8.406 27.991 -99.200 -91.000 TYR 57 0.840 -1.377 16.517 22.135 -99.200 -91.000 TYR 66 0.840 6.076 15.114 31.474 -99.200 -91.000 PHE 80 1.000 22.816 20.141 26.775 -99.200 -91.000 TYR 84 0.840 23.059 11.686 28.011 -99.200 -91.000 PHE 86 1.000 17.301 13.627 23.147 -99.200 -91.000 TYR 90 0.840 11.996 17.784 22.955 -99.200 -91.000 TYR 92 0.840 6.573 19.745 26.546 -99.200 -91.000 PHE 102 1.000 -0.834 5.951 18.018 -99.200 -91.000 PHE 114 1.000 -18.205 -4.207 19.866 -99.200 -91.000 TYR 115 0.840 -19.986 -3.555 11.185 -99.200 -91.000 TYR 118 0.840 -17.808 -9.427 19.427 -99.200 -91.000 PHE 128 1.000 -28.152 2.753 26.385 -99.200 -91.000 PHE 144 1.000 -16.193 1.220 19.568 -99.200 -91.000 PHE 148 1.000 -20.893 -0.501 15.240 -99.200 -91.000 PHE 189 1.000 -10.034 4.304 45.430 -99.200 -91.000 PHE 202 1.000 9.976 -1.359 41.530 -99.200 -91.000 PHE 206 1.000 12.970 1.930 38.596 -99.200 -91.000 TYR 230 0.840 8.080 14.722 36.639 -99.200 -91.000 PHE 237 1.000 2.734 11.537 27.873 -99.200 -91.000 PHE 252 1.000 12.922 13.495 25.881 -99.200 -91.000 PHE 256 1.000 15.543 7.252 30.803 -99.200 -91.000 HIS 258 0.900 14.295 -5.003 27.241 -99.200 -91.000 TRP 261 1.040 13.007 1.967 28.256 -99.200 -91.000 TRP6 261 1.020 11.576 3.726 28.911 -99.200 -91.000 TYR 264 0.840 8.099 4.374 32.760 -99.200 -91.000 TYR 266 0.840 6.766 -5.256 39.435 -99.200 -91.000 TYR 273 0.840 -2.098 -5.976 43.078 -99.200 -91.000 TYR 274 0.840 0.457 -3.154 46.165 -99.200 -91.000 HIS 276 0.900 -7.459 3.886 41.081 -99.200 -91.000 TYR 290 0.840 -18.932 -1.560 33.429 -99.200 -91.000 HIS 300 0.900 -30.966 -10.767 28.800 -99.200 -91.000 HIS 304 0.900 -31.544 -6.910 41.702 -99.200 -91.000 HIS 311 0.900 -30.284 3.051 43.056 -99.200 -91.000 PHE 320 1.000 -28.230 -0.866 33.029 -99.200 -91.000 TYR 327 0.840 -26.188 -3.560 26.697 -99.200 -91.000 PHE 330 1.000 -16.314 4.087 23.881 -99.200 -91.000 HIS 332 0.900 -11.023 9.128 32.883 -99.200 -91.000 PHE 341 1.000 -6.803 -6.520 39.974 -99.200 -91.000 TYR 346 0.840 -6.213 -9.478 35.279 -99.200 -91.000 PHE 366 1.000 -2.427 -5.817 37.025 -99.200 -91.000 TRP 370 1.040 0.913 -7.932 28.665 -99.200 -91.000 TRP6 370 1.020 0.831 -10.281 28.402 -99.200 -91.000 PHE 374 1.000 -1.918 6.741 26.276 -99.200 -91.000 TYR 379 0.840 -13.466 -6.824 22.106 -99.200 -91.000 HIS 405 0.900 -9.241 -16.663 38.204 -99.200 -91.000 PHE 420 1.000 -18.806 -13.818 35.074 -99.200 -91.000 PHE 426 1.000 -15.620 -7.338 46.514 -99.200 -91.000 TRP 433 1.040 -20.489 2.407 48.269 -99.200 -91.000 TRP6 433 1.020 -19.113 3.221 46.519 -99.200 -91.000 PHE 437 1.000 -19.888 6.583 52.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4pA1 SER 7 HA -0.01 0.02 0.10 -0.75 4.49 3.84 3k4pA1 SER 7 HB2 -0.04 -0.01 -0.04 -0.04 3.95 3.82 3k4pA1 SER 7 HB3 -0.03 0.01 0.04 -0.04 3.93 3.90 3k4pA1 CYS 8 H -0.11 0.22 0.10 -0.55 8.50 8.16 3k4pA1 CYS 8 HA -0.12 0.17 0.61 -0.75 4.58 4.49 3k4pA1 CYS 8 HB2 -0.29 -0.05 -0.24 -0.04 2.97 2.34 3k4pA1 CYS 8 HB3 -0.21 0.04 0.03 -0.04 2.97 2.79 3k4pA1 ASP 9 H -0.05 0.26 0.01 -0.55 8.40 8.07 3k4pA1 ASP 9 HA 0.03 0.32 0.95 -0.75 4.63 5.19 3k4pA1 ASP 9 HB2 0.02 -0.06 -0.00 -0.04 2.71 2.63 3k4pA1 ASP 9 HB3 0.11 0.03 0.17 -0.04 2.70 2.96 3k4pA1 THR 10 H 0.06 0.43 0.04 -0.55 8.28 8.27 3k4pA1 THR 10 HA 0.05 0.28 0.90 -0.75 4.39 4.86 3k4pA1 THR 10 HB 0.03 -0.13 0.09 -0.04 4.32 4.28 3k4pA1 THR 10 HG23 0.00 0.04 -0.23 -0.04 1.22 0.99 3k4pA1 VAL 11 H 0.04 0.18 0.13 -0.55 8.24 8.04 3k4pA1 VAL 11 HA 0.07 0.13 0.47 -0.75 4.13 4.05 3k4pA1 VAL 11 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 3k4pA1 VAL 11 HG13 0.03 0.03 -0.08 -0.04 0.97 0.92 3k4pA1 VAL 11 HG23 0.02 0.00 0.04 -0.04 0.95 0.97 3k4pA1 ASP 12 H 0.05 -0.00 -0.10 -0.55 8.40 7.80 3k4pA1 ASP 12 HA 0.09 0.20 0.25 -0.75 4.63 4.42 3k4pA1 ASP 12 HB2 0.03 -0.06 0.07 -0.04 2.71 2.72 3k4pA1 ASP 12 HB3 0.04 0.03 -0.07 -0.04 2.70 2.65 3k4pA1 GLN 13 H 0.07 -0.05 -0.19 -0.55 8.47 7.75 3k4pA1 GLN 13 HA 0.04 0.19 0.65 -0.75 4.36 4.49 3k4pA1 GLN 13 HB2 0.02 -0.04 -0.02 -0.04 2.15 2.07 3k4pA1 GLN 13 HB3 0.00 0.05 0.01 -0.04 2.02 2.04 3k4pA1 GLN 13 HG2 0.02 -0.07 -0.20 -0.04 2.40 2.10 3k4pA1 GLN 13 HG3 -0.00 0.02 -0.06 -0.04 2.39 2.31 3k4pA1 GLN 13 HE21 -0.00 -0.08 -0.05 -0.04 6.97 6.80 3k4pA1 GLN 13 HE22 0.02 0.04 -0.19 -0.04 7.69 7.51 3k4pA1 GLY 14 H 0.14 0.14 -0.25 -0.55 8.43 7.92 3k4pA1 GLY 14 HA2 0.32 0.12 0.18 -0.51 4.01 4.11 3k4pA1 GLY 14 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 3k4pA1 TYR 15 H 0.26 0.82 0.35 -0.55 8.29 9.17 3k4pA1 TYR 15 HA 0.14 0.02 0.84 -0.75 4.56 4.80 3k4pA1 TYR 15 HB2 0.39 -0.07 0.01 -0.04 3.06 3.34 3k4pA1 TYR 15 HB3 0.25 0.18 0.10 -0.04 2.98 3.47 3k4pA1 TYR 15 HD2 0.22 0.00 -0.06 -0.04 7.15 7.27 3k4pA1 TYR 15 HE2 0.01 0.01 -0.14 -0.04 6.85 6.69 3k4pA1 GLN 16 H -0.14 0.70 0.33 -0.55 8.47 8.81 3k4pA1 GLN 16 HA -0.04 0.16 0.69 -0.75 4.36 4.42 3k4pA1 GLN 16 HB2 -0.12 0.07 0.09 -0.04 2.15 2.15 3k4pA1 GLN 16 HB3 -0.11 -0.11 0.14 -0.04 2.02 1.90 3k4pA1 GLN 16 HG2 0.01 0.03 -0.38 -0.04 2.40 2.01 3k4pA1 GLN 16 HG3 -0.02 -0.08 -0.09 -0.04 2.39 2.16 3k4pA1 GLN 16 HE21 0.06 0.10 -0.03 -0.04 6.97 7.06 3k4pA1 GLN 16 HE22 -0.01 0.35 0.05 -0.04 7.69 8.05 3k4pA1 CYS 17 H -0.82 0.09 -0.21 -0.55 8.50 7.01 3k4pA1 CYS 17 HA -0.62 0.02 0.64 -0.75 4.58 3.87 3k4pA1 CYS 17 HB2 -1.02 0.05 -0.05 -0.04 2.97 1.91 3k4pA1 CYS 17 HB3 -1.22 0.06 0.00 -0.04 2.97 1.77 3k4pA1 PHE 18 H -0.59 0.16 0.15 -0.55 8.34 7.51 3k4pA1 PHE 18 HA -0.16 0.01 0.33 -0.75 4.62 4.05 3k4pA1 PHE 18 HB2 -0.09 0.17 -0.14 -0.04 3.15 3.05 3k4pA1 PHE 18 HB3 -0.10 -0.07 0.14 -0.04 3.06 2.98 3k4pA1 PHE 18 HD2 0.03 0.04 -0.12 -0.04 7.28 7.19 3k4pA1 PHE 18 HE2 0.01 0.13 -0.28 -0.04 7.38 7.20 3k4pA1 PHE 18 HZ -0.01 0.25 -0.59 -0.04 7.32 6.94 3k4pA1 SER 19 H -0.30 0.21 -0.18 -0.55 8.46 7.65 3k4pA1 SER 19 HA -0.84 0.15 -0.00 -0.75 4.49 3.04 3k4pA1 SER 19 HB2 -1.18 0.04 -0.00 -0.04 3.95 2.77 3k4pA1 SER 19 HB3 -0.56 0.20 -0.03 -0.04 3.93 3.50 3k4pA1 GLU 20 H -0.19 0.04 -0.35 -0.55 8.60 7.56 3k4pA1 GLU 20 HA -0.08 0.12 0.34 -0.75 4.29 3.92 3k4pA1 GLU 20 HB2 -0.11 0.00 0.08 -0.04 2.09 2.02 3k4pA1 GLU 20 HB3 -0.11 0.01 0.04 -0.04 1.99 1.88 3k4pA1 GLU 20 HG2 -0.02 0.04 -0.23 -0.04 2.34 2.09 3k4pA1 GLU 20 HG3 -0.08 0.01 -0.04 -0.04 2.34 2.19 3k4pA1 THR 21 H -0.24 0.38 -0.16 -0.55 8.28 7.71 3k4pA1 THR 21 HA -0.38 0.14 0.81 -0.75 4.39 4.21 3k4pA1 THR 21 HB -0.25 0.07 0.14 -0.04 4.32 4.24 3k4pA1 THR 21 HG23 -0.60 0.00 -0.16 -0.04 1.22 0.42 3k4pA1 SER 22 H -0.54 0.64 0.13 -0.55 8.46 8.14 3k4pA1 SER 22 HA -3.46 0.00 0.16 -0.75 4.49 0.45 3k4pA1 SER 22 HB2 -0.41 0.01 0.04 -0.04 3.95 3.56 3k4pA1 SER 22 HB3 -0.37 -0.06 0.05 -0.04 3.93 3.51 3k4pA1 HIS 23 H -0.46 0.28 -0.41 -0.55 8.41 7.27 3k4pA1 HIS 23 HA -0.48 0.17 0.56 -0.75 4.63 4.12 3k4pA1 HIS 23 HB2 -0.39 0.23 0.05 -0.04 3.26 3.11 3k4pA1 HIS 23 HB3 -0.55 -0.07 0.04 -0.04 3.20 2.57 3k4pA1 HIS 23 HD2 -0.50 -0.05 -0.29 -0.04 6.97 6.09 3k4pA1 HIS 23 HE1 -0.30 -0.02 -0.05 -0.04 7.75 7.34 3k4pA1 LEU 24 H -0.46 0.58 -0.36 -0.55 8.37 7.59 3k4pA1 LEU 24 HA 0.10 0.10 0.80 -0.75 4.35 4.59 3k4pA1 LEU 24 HB2 0.04 0.11 0.04 -0.04 1.64 1.79 3k4pA1 LEU 24 HB3 0.21 -0.04 0.10 -0.04 1.64 1.87 3k4pA1 LEU 24 HG -0.02 -0.01 -0.27 -0.04 1.64 1.30 3k4pA1 LEU 24 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 3k4pA1 LEU 24 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.82 3k4pA1 TRP 25 H 0.04 0.34 -0.49 -0.55 7.97 7.31 3k4pA1 TRP 25 HA 0.46 0.17 0.66 -0.75 4.62 5.16 3k4pA1 TRP 25 HB2 0.09 0.15 -0.32 -0.04 3.23 3.10 3k4pA1 TRP 25 HB3 0.21 -0.10 -0.08 -0.04 3.23 3.22 3k4pA1 TRP 25 HD1 -0.30 0.05 -0.27 -0.04 7.22 6.65 3k4pA1 TRP 25 HE1 -1.52 -0.04 -0.21 -0.04 10.20 8.39 3k4pA1 TRP 25 HE3 -0.01 0.14 0.09 -0.04 7.59 7.76 3k4pA1 TRP 25 HZ2 -0.31 -0.07 -0.16 -0.04 7.44 6.86 3k4pA1 TRP 25 HZ3 -0.14 0.01 0.10 -0.04 7.13 7.06 3k4pA1 TRP 25 HH2 -0.07 -0.04 0.04 -0.04 7.19 7.08 3k4pA1 GLY 26 H 0.22 0.14 -0.42 -0.55 8.43 7.82 3k4pA1 GLY 26 HA2 0.05 -0.09 0.26 -0.51 4.01 3.72 3k4pA1 GLY 26 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.87 3k4pA1 GLN 27 H -0.19 0.12 0.15 -0.55 8.47 8.00 3k4pA1 GLN 27 HA -0.15 0.29 0.30 -0.75 4.36 4.05 3k4pA1 GLN 27 HB2 -0.17 0.13 0.16 -0.04 2.15 2.24 3k4pA1 GLN 27 HB3 -0.14 -0.09 0.05 -0.04 2.02 1.80 3k4pA1 GLN 27 HG2 -0.51 0.04 -0.23 -0.04 2.40 1.66 3k4pA1 GLN 27 HG3 -0.18 -0.05 -0.01 -0.04 2.39 2.10 3k4pA1 GLN 27 HE21 -0.54 0.00 -0.01 -0.04 6.97 6.38 3k4pA1 GLN 27 HE22 -1.63 0.02 -0.07 -0.04 7.69 5.96 3k4pA1 TYR 28 H -0.09 0.47 -0.32 -0.55 8.29 7.81 3k4pA1 TYR 28 HA -0.72 0.14 0.80 -0.75 4.56 4.02 3k4pA1 TYR 28 HB2 0.11 0.16 0.08 -0.04 3.06 3.36 3k4pA1 TYR 28 HB3 -0.22 -0.07 0.15 -0.04 2.98 2.79 3k4pA1 TYR 28 HD2 0.05 0.09 -0.01 -0.04 7.15 7.24 3k4pA1 TYR 28 HE2 0.29 -0.02 -0.03 -0.04 6.85 7.05 3k4pA1 ALA 29 H 0.09 0.39 -0.50 -0.55 8.40 7.84 3k4pA1 ALA 29 HA 0.53 0.16 0.66 -0.75 4.34 4.93 3k4pA1 ALA 29 HB3 0.25 -0.03 0.02 -0.04 1.41 1.61 3k4pA1 PRO 30 HA 0.51 -0.07 0.50 -0.51 4.44 4.87 3k4pA1 PRO 30 HB2 0.33 0.11 -0.02 -0.04 2.28 2.66 3k4pA1 PRO 30 HB3 0.39 -0.08 0.09 -0.04 2.02 2.38 3k4pA1 PRO 30 HG2 -0.24 0.10 0.05 -0.04 2.03 1.90 3k4pA1 PRO 30 HG3 -0.35 -0.02 0.09 -0.04 2.03 1.71 3k4pA1 PRO 30 HD2 0.19 0.21 0.16 -0.04 3.68 4.20 3k4pA1 PRO 30 HD3 0.48 0.12 0.29 -0.04 3.65 4.50 3k4pA1 PHE 31 H 0.40 0.16 0.10 -0.55 8.34 8.46 3k4pA1 PHE 31 HA -0.03 0.05 0.37 -0.75 4.62 4.26 3k4pA1 PHE 31 HB2 0.04 0.24 -0.02 -0.04 3.15 3.37 3k4pA1 PHE 31 HB3 0.08 -0.17 0.03 -0.04 3.06 2.96 3k4pA1 PHE 31 HD2 -0.05 -0.05 -0.16 -0.04 7.28 6.98 3k4pA1 PHE 31 HE2 -0.09 -0.00 -0.19 -0.04 7.38 7.06 3k4pA1 PHE 31 HZ -0.07 -0.02 -0.19 -0.04 7.32 7.00 3k4pA1 PHE 32 H -1.04 0.30 0.15 -0.55 8.34 7.20 3k4pA1 PHE 32 HA -0.59 -0.04 0.68 -0.75 4.62 3.91 3k4pA1 PHE 32 HB2 -0.35 0.01 -0.05 -0.04 3.15 2.72 3k4pA1 PHE 32 HB3 -0.23 0.17 -0.03 -0.04 3.06 2.93 3k4pA1 PHE 32 HD2 -0.42 0.19 -0.15 -0.04 7.28 6.86 3k4pA1 PHE 32 HE2 -0.32 -0.06 -0.04 -0.04 7.38 6.93 3k4pA1 PHE 32 HZ 0.03 -0.12 -0.14 -0.04 7.32 7.05 3k4pA1 SER 33 H -0.49 0.53 0.01 -0.55 8.46 7.96 3k4pA1 SER 33 HA -0.43 0.14 0.43 -0.75 4.49 3.87 3k4pA1 SER 33 HB2 0.08 0.11 0.05 -0.04 3.95 4.15 3k4pA1 SER 33 HB3 -0.07 -0.02 0.20 -0.04 3.93 3.99 3k4pA1 LEU 34 H -0.26 0.81 0.35 -0.55 8.37 8.73 3k4pA1 LEU 34 HA -0.33 0.10 0.70 -0.75 4.35 4.06 3k4pA1 LEU 34 HB2 -0.37 0.14 0.05 -0.04 1.64 1.43 3k4pA1 LEU 34 HB3 -0.60 -0.10 0.14 -0.04 1.64 1.03 3k4pA1 LEU 34 HG -0.82 0.16 0.07 -0.04 1.64 1.00 3k4pA1 LEU 34 HD13 -0.86 0.00 0.10 -0.04 0.93 0.13 3k4pA1 LEU 34 HD23 -1.29 -0.03 -0.06 -0.04 0.89 -0.53 3k4pA1 ALA 35 H -0.09 0.12 -0.41 -0.55 8.40 7.47 3k4pA1 ALA 35 HA -0.04 0.39 0.30 -0.75 4.34 4.23 3k4pA1 ALA 35 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 3k4pA1 ASN 36 H -0.05 0.10 -0.16 -0.55 8.53 7.88 3k4pA1 ASN 36 HA -0.01 0.10 0.45 -0.75 4.76 4.55 3k4pA1 ASN 36 HB2 -0.02 0.01 -0.03 -0.04 2.88 2.79 3k4pA1 ASN 36 HB3 -0.00 0.00 -0.04 -0.04 2.79 2.71 3k4pA1 ASN 36 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.94 3k4pA1 ASN 36 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.67 3k4pA1 GLU 37 H -0.09 0.29 -0.57 -0.55 8.60 7.69 3k4pA1 GLU 37 HA 0.05 0.09 0.69 -0.75 4.29 4.36 3k4pA1 GLU 37 HB2 -0.29 0.20 0.09 -0.04 2.09 2.05 3k4pA1 GLU 37 HB3 0.05 -0.07 0.10 -0.04 1.99 2.03 3k4pA1 GLU 37 HG2 -0.06 -0.09 -0.15 -0.04 2.34 2.01 3k4pA1 GLU 37 HG3 -0.21 0.00 -0.02 -0.04 2.34 2.07 3k4pA1 SER 38 H -0.02 0.37 -0.26 -0.55 8.46 8.00 3k4pA1 SER 38 HA 0.03 -0.01 0.58 -0.75 4.49 4.34 3k4pA1 SER 38 HB2 -0.02 0.03 0.30 -0.04 3.95 4.22 3k4pA1 SER 38 HB3 -0.00 0.09 0.25 -0.04 3.93 4.23 3k4pA1 VAL 39 H 0.05 0.14 0.24 -0.55 8.24 8.12 3k4pA1 VAL 39 HA 0.03 0.10 0.57 -0.75 4.13 4.08 3k4pA1 VAL 39 HB 0.04 -0.00 0.12 -0.04 2.12 2.23 3k4pA1 VAL 39 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.91 3k4pA1 VAL 39 HG23 0.06 0.02 0.03 -0.04 0.95 1.02 3k4pA1 ILE 40 H 0.02 0.06 -0.01 -0.55 8.25 7.77 3k4pA1 ILE 40 HA 0.01 0.11 0.79 -0.75 4.18 4.33 3k4pA1 ILE 40 HB 0.01 -0.03 -0.02 -0.04 1.89 1.80 3k4pA1 ILE 40 HG12 0.00 0.21 0.03 -0.04 1.49 1.69 3k4pA1 ILE 40 HG13 0.01 -0.13 -0.14 -0.04 1.21 0.91 3k4pA1 ILE 40 HG23 0.00 0.07 -0.12 -0.04 0.93 0.84 3k4pA1 ILE 40 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 3k4pA1 SER 41 H 0.00 0.07 0.10 -0.55 8.46 8.08 3k4pA1 SER 41 HA 0.00 0.17 0.43 -0.75 4.49 4.35 3k4pA1 SER 41 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 3k4pA1 SER 41 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 3k4pA1 PRO 42 HA 0.02 0.10 0.50 -0.51 4.44 4.56 3k4pA1 PRO 42 HB2 0.02 -0.03 -0.04 -0.04 2.28 2.19 3k4pA1 PRO 42 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 3k4pA1 PRO 42 HG2 0.00 -0.07 0.08 -0.04 2.03 1.99 3k4pA1 PRO 42 HG3 0.01 0.08 0.13 -0.04 2.03 2.21 3k4pA1 PRO 42 HD2 0.00 0.00 0.25 -0.04 3.68 3.90 3k4pA1 PRO 42 HD3 0.00 0.33 0.28 -0.04 3.65 4.22 3k4pA1 GLU 43 H -0.01 0.01 -0.19 -0.55 8.60 7.86 3k4pA1 GLU 43 HA -0.03 0.00 0.37 -0.75 4.29 3.88 3k4pA1 GLU 43 HB2 -0.01 -0.06 -0.03 -0.04 2.09 1.95 3k4pA1 GLU 43 HB3 -0.02 0.12 -0.13 -0.04 1.99 1.92 3k4pA1 GLU 43 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 3k4pA1 GLU 43 HG3 -0.03 0.01 0.03 -0.04 2.34 2.32 3k4pA1 VAL 44 H -0.03 0.06 0.13 -0.55 8.24 7.84 3k4pA1 VAL 44 HA -0.00 0.13 0.51 -0.75 4.13 4.02 3k4pA1 VAL 44 HB -0.02 -0.05 0.10 -0.04 2.12 2.11 3k4pA1 VAL 44 HG13 0.00 0.03 -0.11 -0.04 0.97 0.84 3k4pA1 VAL 44 HG23 -0.04 -0.00 0.08 -0.04 0.95 0.95 3k4pA1 PRO 45 HA -0.01 0.04 0.38 -0.51 4.44 4.34 3k4pA1 PRO 45 HB2 -0.00 0.00 -0.05 -0.04 2.28 2.19 3k4pA1 PRO 45 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.04 3k4pA1 PRO 45 HG2 -0.00 -0.04 0.01 -0.04 2.03 1.96 3k4pA1 PRO 45 HG3 -0.00 0.11 0.03 -0.04 2.03 2.12 3k4pA1 PRO 45 HD2 0.00 -0.01 0.10 -0.04 3.68 3.73 3k4pA1 PRO 45 HD3 0.00 0.35 0.22 -0.04 3.65 4.18 3k4pA1 ALA 46 H -0.01 0.08 0.17 -0.55 8.40 8.09 3k4pA1 ALA 46 HA -0.01 0.12 0.57 -0.75 4.34 4.26 3k4pA1 ALA 46 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3k4pA1 GLY 47 H -0.01 0.19 0.17 -0.55 8.43 8.24 3k4pA1 GLY 47 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 3k4pA1 GLY 47 HA3 -0.00 0.03 0.62 -0.51 4.01 4.15 3k4pA1 CYS 48 H -0.00 0.34 -0.43 -0.55 8.50 7.86 3k4pA1 CYS 48 HA 0.00 0.24 0.87 -0.75 4.58 4.94 3k4pA1 CYS 48 HB2 -0.00 0.36 -0.07 -0.04 2.97 3.22 3k4pA1 CYS 48 HB3 0.01 -0.05 -0.20 -0.04 2.97 2.69 3k4pA1 ARG 49 H 0.01 0.71 0.31 -0.55 8.46 8.94 3k4pA1 ARG 49 HA 0.01 0.00 0.88 -0.75 4.34 4.47 3k4pA1 ARG 49 HB2 0.00 0.00 -0.15 -0.04 1.90 1.71 3k4pA1 ARG 49 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 3k4pA1 ARG 49 HG2 0.01 0.11 -0.28 -0.04 1.67 1.47 3k4pA1 ARG 49 HG3 -0.00 0.00 -0.00 -0.04 1.67 1.62 3k4pA1 ARG 49 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 3k4pA1 ARG 49 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 3k4pA1 VAL 50 H 0.03 0.18 0.15 -0.55 8.24 8.05 3k4pA1 VAL 50 HA 0.06 0.11 0.73 -0.75 4.13 4.27 3k4pA1 VAL 50 HB 0.09 -0.01 0.15 -0.04 2.12 2.31 3k4pA1 VAL 50 HG13 0.11 -0.03 0.02 -0.04 0.97 1.03 3k4pA1 VAL 50 HG23 0.09 0.00 0.04 -0.04 0.95 1.04 3k4pA1 THR 51 H 0.08 0.69 0.48 -0.55 8.28 8.98 3k4pA1 THR 51 HA 0.05 0.20 0.93 -0.75 4.39 4.81 3k4pA1 THR 51 HB 0.07 0.02 0.15 -0.04 4.32 4.51 3k4pA1 THR 51 HG23 0.03 0.02 -0.14 -0.04 1.22 1.10 3k4pA1 PHE 52 H 0.11 0.20 0.12 -0.55 8.34 8.22 3k4pA1 PHE 52 HA 0.03 0.32 0.69 -0.75 4.62 4.91 3k4pA1 PHE 52 HB2 0.06 0.13 -0.11 -0.04 3.15 3.19 3k4pA1 PHE 52 HB3 0.01 -0.23 0.07 -0.04 3.06 2.87 3k4pA1 PHE 52 HD2 0.07 0.01 -0.22 -0.04 7.28 7.10 3k4pA1 PHE 52 HE2 0.01 -0.00 -0.20 -0.04 7.38 7.15 3k4pA1 PHE 52 HZ -0.18 -0.07 -0.19 -0.04 7.32 6.84 3k4pA1 ALA 53 H -0.45 0.72 0.32 -0.55 8.40 8.44 3k4pA1 ALA 53 HA -0.14 0.33 0.56 -0.75 4.34 4.34 3k4pA1 ALA 53 HB3 -0.76 -0.01 0.08 -0.04 1.41 0.68 3k4pA1 GLN 54 H 0.03 0.57 0.28 -0.55 8.47 8.81 3k4pA1 GLN 54 HA -0.01 0.21 0.95 -0.75 4.36 4.75 3k4pA1 GLN 54 HB2 0.03 0.04 -0.02 -0.04 2.15 2.16 3k4pA1 GLN 54 HB3 0.21 -0.07 0.11 -0.04 2.02 2.23 3k4pA1 GLN 54 HG2 0.12 -0.08 -0.34 -0.04 2.40 2.07 3k4pA1 GLN 54 HG3 0.05 0.03 -0.17 -0.04 2.39 2.27 3k4pA1 GLN 54 HE21 -0.27 -0.02 -0.13 -0.04 6.97 6.51 3k4pA1 GLN 54 HE22 0.19 -0.03 -0.16 -0.04 7.69 7.65 3k4pA1 VAL 55 H -0.14 0.69 0.35 -0.55 8.24 8.60 3k4pA1 VAL 55 HA 0.13 0.40 1.19 -0.75 4.13 5.09 3k4pA1 VAL 55 HB -0.07 -0.00 0.05 -0.04 2.12 2.05 3k4pA1 VAL 55 HG13 -0.82 0.01 0.18 -0.04 0.97 0.30 3k4pA1 VAL 55 HG23 -0.09 -0.01 -0.15 -0.04 0.95 0.66 3k4pA1 LEU 56 H -0.05 0.60 0.31 -0.55 8.37 8.69 3k4pA1 LEU 56 HA -0.26 0.15 0.93 -0.75 4.35 4.42 3k4pA1 LEU 56 HB2 -0.02 -0.00 -0.01 -0.04 1.64 1.57 3k4pA1 LEU 56 HB3 -0.08 -0.02 0.12 -0.04 1.64 1.62 3k4pA1 LEU 56 HG -0.21 0.01 -0.30 -0.04 1.64 1.10 3k4pA1 LEU 56 HD13 -0.30 0.00 -0.18 -0.04 0.93 0.41 3k4pA1 LEU 56 HD23 -0.40 0.00 -0.11 -0.04 0.89 0.34 3k4pA1 SER 57 H -0.49 0.68 0.32 -0.55 8.46 8.43 3k4pA1 SER 57 HA -0.22 0.33 1.17 -0.75 4.49 5.02 3k4pA1 SER 57 HB2 -0.43 -0.06 -0.13 -0.04 3.95 3.28 3k4pA1 SER 57 HB3 -0.96 -0.06 0.05 -0.04 3.93 2.92 3k4pA1 ARG 58 H -0.10 0.60 0.12 -0.55 8.46 8.53 3k4pA1 ARG 58 HA -0.09 0.10 0.64 -0.75 4.34 4.24 3k4pA1 ARG 58 HB2 -0.09 -0.01 -0.03 -0.04 1.90 1.74 3k4pA1 ARG 58 HB3 -0.07 -0.03 0.09 -0.04 1.80 1.75 3k4pA1 ARG 58 HG2 -0.52 0.08 0.14 -0.04 1.67 1.33 3k4pA1 ARG 58 HG3 -0.21 -0.20 0.06 -0.04 1.67 1.28 3k4pA1 ARG 58 HD2 -0.08 -0.08 -0.02 -0.04 3.22 2.99 3k4pA1 ARG 58 HD3 -0.07 0.37 -0.04 -0.04 3.22 3.44 3k4pA1 HIS 59 H -0.17 0.16 0.25 -0.55 8.41 8.10 3k4pA1 HIS 59 HA 0.08 0.11 0.64 -0.75 4.63 4.71 3k4pA1 HIS 59 HB2 0.03 0.01 0.10 -0.04 3.26 3.36 3k4pA1 HIS 59 HB3 -0.01 -0.07 -0.03 -0.04 3.20 3.04 3k4pA1 HIS 59 HD2 -0.14 -0.01 0.00 -0.04 6.97 6.77 3k4pA1 HIS 59 HE1 0.40 -0.00 -0.05 -0.04 7.75 8.06 3k4pA1 GLY 60 H 0.18 0.09 0.14 -0.55 8.43 8.29 3k4pA1 GLY 60 HA2 0.10 0.09 0.57 -0.51 4.01 4.27 3k4pA1 GLY 60 HA3 0.03 0.22 0.40 -0.51 4.01 4.15 3k4pA1 ALA 61 H -0.11 0.12 0.14 -0.55 8.40 8.01 3k4pA1 ALA 61 HA -2.19 0.09 0.47 -0.75 4.34 1.96 3k4pA1 ALA 61 HB3 -0.21 0.00 0.06 -0.04 1.41 1.22 3k4pA1 ARG 62 H -0.63 0.21 0.17 -0.55 8.46 7.66 3k4pA1 ARG 62 HA -0.18 0.05 1.02 -0.75 4.34 4.48 3k4pA1 ARG 62 HB2 0.05 0.21 -0.12 -0.04 1.90 1.99 3k4pA1 ARG 62 HB3 -0.01 -0.03 -0.15 -0.04 1.80 1.58 3k4pA1 ARG 62 HG2 0.48 -0.04 0.01 -0.04 1.67 2.07 3k4pA1 ARG 62 HG3 0.37 0.01 -0.18 -0.04 1.67 1.82 3k4pA1 ARG 62 HD2 0.17 0.09 -0.06 -0.04 3.22 3.37 3k4pA1 ARG 62 HD3 0.09 -0.06 -0.04 -0.04 3.22 3.17 3k4pA1 TYR 63 H -0.19 0.42 -0.06 -0.55 8.29 7.92 3k4pA1 TYR 63 HA 0.09 0.09 0.56 -0.75 4.56 4.55 3k4pA1 TYR 63 HB2 0.01 -0.18 -0.31 -0.04 3.06 2.53 3k4pA1 TYR 63 HB3 -0.02 0.40 -0.57 -0.04 2.98 2.75 3k4pA1 TYR 63 HD2 0.01 0.01 -0.08 -0.04 7.15 7.04 3k4pA1 TYR 63 HE2 0.00 0.10 0.03 -0.04 6.85 6.94 3k4pA1 PRO 64 HA -0.22 0.05 0.44 -0.51 4.44 4.20 3k4pA1 PRO 64 HB2 -0.15 0.06 -0.04 -0.04 2.28 2.11 3k4pA1 PRO 64 HB3 -0.37 -0.03 0.02 -0.04 2.02 1.60 3k4pA1 PRO 64 HG2 -0.12 0.05 0.01 -0.04 2.03 1.93 3k4pA1 PRO 64 HG3 -1.59 0.03 0.03 -0.04 2.03 0.46 3k4pA1 PRO 64 HD2 0.03 0.32 0.12 -0.04 3.68 4.11 3k4pA1 PRO 64 HD3 0.02 0.12 0.17 -0.04 3.65 3.92 3k4pA1 THR 65 H -0.02 0.09 0.14 -0.55 8.28 7.94 3k4pA1 THR 65 HA 0.03 0.11 0.47 -0.75 4.39 4.24 3k4pA1 THR 65 HB 0.02 0.02 0.17 -0.04 4.32 4.49 3k4pA1 THR 65 HG23 0.09 0.05 0.10 -0.04 1.22 1.41 3k4pA1 ASP 66 H -0.01 0.15 0.12 -0.55 8.40 8.11 3k4pA1 ASP 66 HA -0.04 0.16 0.29 -0.75 4.63 4.29 3k4pA1 ASP 66 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 3k4pA1 ASP 66 HB3 -0.02 -0.06 0.11 -0.04 2.70 2.69 3k4pA1 SER 67 H -0.05 0.08 -0.06 -0.55 8.46 7.89 3k4pA1 SER 67 HA -0.08 0.11 0.42 -0.75 4.49 4.18 3k4pA1 SER 67 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.95 3k4pA1 SER 67 HB3 -0.09 -0.06 0.06 -0.04 3.93 3.80 3k4pA1 LYS 68 H -0.18 0.05 -0.24 -0.55 8.42 7.49 3k4pA1 LYS 68 HA -0.53 0.03 0.22 -0.75 4.32 3.29 3k4pA1 LYS 68 HB2 -0.37 0.00 0.05 -0.04 1.87 1.52 3k4pA1 LYS 68 HB3 -0.90 0.04 0.00 -0.04 1.79 0.89 3k4pA1 LYS 68 HG2 -0.13 -0.08 0.04 -0.04 1.46 1.24 3k4pA1 LYS 68 HG3 -0.05 0.01 0.04 -0.04 1.46 1.41 3k4pA1 LYS 68 HD2 -0.29 0.02 0.01 -0.04 1.69 1.38 3k4pA1 LYS 68 HD3 -0.19 -0.00 -0.02 -0.04 1.68 1.42 3k4pA1 LYS 68 HE2 0.08 0.02 -0.01 -0.04 2.99 3.03 3k4pA1 LYS 68 HE3 0.14 0.00 -0.00 -0.04 2.99 3.09 3k4pA1 GLY 69 H -0.26 0.58 -0.30 -0.55 8.43 7.90 3k4pA1 GLY 69 HA2 -0.17 -0.03 0.35 -0.51 4.01 3.66 3k4pA1 GLY 69 HA3 -0.06 0.16 0.19 -0.51 4.01 3.79 3k4pA1 LYS 70 H -0.17 0.59 -0.11 -0.55 8.42 8.18 3k4pA1 LYS 70 HA -0.12 0.04 0.43 -0.75 4.32 3.91 3k4pA1 LYS 70 HB2 -0.13 0.06 0.23 -0.04 1.87 1.99 3k4pA1 LYS 70 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.66 3k4pA1 LYS 70 HG2 -0.08 0.24 0.11 -0.04 1.46 1.68 3k4pA1 LYS 70 HG3 -0.07 -0.11 0.02 -0.04 1.46 1.25 3k4pA1 LYS 70 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.58 3k4pA1 LYS 70 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 3k4pA1 LYS 70 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 3k4pA1 LYS 70 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.81 3k4pA1 LYS 71 H -0.26 0.39 -0.11 -0.55 8.42 7.90 3k4pA1 LYS 71 HA -0.09 -0.01 0.29 -0.75 4.32 3.76 3k4pA1 LYS 71 HB2 -0.55 0.11 0.14 -0.04 1.87 1.52 3k4pA1 LYS 71 HB3 -0.13 -0.05 0.02 -0.04 1.79 1.59 3k4pA1 LYS 71 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.37 3k4pA1 LYS 71 HG3 -0.15 0.10 0.07 -0.04 1.46 1.43 3k4pA1 LYS 71 HD2 -0.22 -0.04 -0.09 -0.04 1.69 1.30 3k4pA1 LYS 71 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 3k4pA1 LYS 71 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 3k4pA1 LYS 71 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.78 3k4pA1 TYR 72 H -0.49 0.66 -0.03 -0.55 8.29 7.88 3k4pA1 TYR 72 HA -0.13 -0.05 0.31 -0.75 4.56 3.93 3k4pA1 TYR 72 HB2 -0.38 0.08 0.14 -0.04 3.06 2.86 3k4pA1 TYR 72 HB3 -0.15 -0.04 -0.02 -0.04 2.98 2.73 3k4pA1 TYR 72 HD2 -0.18 -0.03 -0.05 -0.04 7.15 6.86 3k4pA1 TYR 72 HE2 -0.41 -0.05 -0.03 -0.04 6.85 6.32 3k4pA1 SER 73 H -0.43 0.74 -0.07 -0.55 8.46 8.16 3k4pA1 SER 73 HA -0.36 -0.05 0.44 -0.75 4.49 3.77 3k4pA1 SER 73 HB2 -0.78 -0.02 0.12 -0.04 3.95 3.23 3k4pA1 SER 73 HB3 -0.25 0.14 0.25 -0.04 3.93 4.02 3k4pA1 ALA 74 H -0.11 0.86 0.03 -0.55 8.40 8.63 3k4pA1 ALA 74 HA -0.01 -0.00 0.48 -0.75 4.34 4.05 3k4pA1 ALA 74 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 3k4pA1 LEU 75 H 0.03 0.87 -0.02 -0.55 8.37 8.71 3k4pA1 LEU 75 HA 0.08 -0.04 0.40 -0.75 4.35 4.04 3k4pA1 LEU 75 HB2 0.18 -0.08 0.09 -0.04 1.64 1.80 3k4pA1 LEU 75 HB3 0.15 0.14 0.18 -0.04 1.64 2.06 3k4pA1 LEU 75 HG 0.14 0.05 -0.21 -0.04 1.64 1.58 3k4pA1 LEU 75 HD13 0.10 -0.03 0.03 -0.04 0.93 0.99 3k4pA1 LEU 75 HD23 0.23 -0.04 -0.00 -0.04 0.89 1.05 3k4pA1 ILE 76 H 0.06 0.60 -0.07 -0.55 8.25 8.29 3k4pA1 ILE 76 HA 0.13 -0.01 0.39 -0.75 4.18 3.93 3k4pA1 ILE 76 HB 0.16 0.07 0.10 -0.04 1.89 2.19 3k4pA1 ILE 76 HG12 0.24 -0.05 -0.00 -0.04 1.49 1.63 3k4pA1 ILE 76 HG13 0.13 -0.04 0.04 -0.04 1.21 1.30 3k4pA1 ILE 76 HG23 0.23 -0.00 0.01 -0.04 0.93 1.12 3k4pA1 ILE 76 HD13 0.17 -0.02 -0.12 -0.04 0.88 0.87 3k4pA1 GLU 77 H 0.05 0.45 -0.19 -0.55 8.60 8.36 3k4pA1 GLU 77 HA 0.06 0.10 0.60 -0.75 4.29 4.29 3k4pA1 GLU 77 HB2 0.03 0.08 0.22 -0.04 2.09 2.38 3k4pA1 GLU 77 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 3k4pA1 GLU 77 HG2 0.05 -0.01 0.06 -0.04 2.34 2.39 3k4pA1 GLU 77 HG3 0.02 0.19 0.05 -0.04 2.34 2.56 3k4pA1 GLU 78 H 0.05 0.52 0.03 -0.55 8.60 8.65 3k4pA1 GLU 78 HA 0.04 -0.00 0.42 -0.75 4.29 4.00 3k4pA1 GLU 78 HB2 0.05 0.14 0.21 -0.04 2.09 2.45 3k4pA1 GLU 78 HB3 0.04 -0.04 0.02 -0.04 1.99 1.97 3k4pA1 GLU 78 HG2 0.03 -0.02 0.07 -0.04 2.34 2.37 3k4pA1 GLU 78 HG3 0.03 0.08 0.10 -0.04 2.34 2.51 3k4pA1 ILE 79 H 0.09 0.54 -0.14 -0.55 8.25 8.19 3k4pA1 ILE 79 HA 0.08 -0.02 0.53 -0.75 4.18 4.03 3k4pA1 ILE 79 HB 0.13 0.10 0.12 -0.04 1.89 2.20 3k4pA1 ILE 79 HG12 0.08 -0.05 -0.02 -0.04 1.49 1.45 3k4pA1 ILE 79 HG13 0.09 0.07 0.02 -0.04 1.21 1.35 3k4pA1 ILE 79 HG23 0.20 -0.01 -0.11 -0.04 0.93 0.97 3k4pA1 ILE 79 HD13 0.14 -0.04 -0.12 -0.04 0.88 0.81 3k4pA1 GLN 80 H 0.11 0.40 -0.27 -0.55 8.47 8.16 3k4pA1 GLN 80 HA 0.30 0.02 0.47 -0.75 4.36 4.40 3k4pA1 GLN 80 HB2 0.05 0.04 0.26 -0.04 2.15 2.46 3k4pA1 GLN 80 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 3k4pA1 GLN 80 HG2 -0.23 0.03 0.11 -0.04 2.40 2.27 3k4pA1 GLN 80 HG3 0.02 -0.08 0.08 -0.04 2.39 2.37 3k4pA1 GLN 80 HE21 0.08 0.26 -0.18 -0.04 6.97 7.09 3k4pA1 GLN 80 HE22 -0.05 0.71 -0.02 -0.04 7.69 8.29 3k4pA1 GLN 81 H 0.08 0.46 -0.03 -0.55 8.47 8.43 3k4pA1 GLN 81 HA 0.06 0.06 0.58 -0.75 4.36 4.30 3k4pA1 GLN 81 HB2 0.04 0.00 0.12 -0.04 2.15 2.28 3k4pA1 GLN 81 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.93 3k4pA1 GLN 81 HG2 0.03 -0.04 0.04 -0.04 2.40 2.39 3k4pA1 GLN 81 HG3 0.04 0.04 -0.02 -0.04 2.39 2.41 3k4pA1 GLN 81 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 3k4pA1 GLN 81 HE22 0.02 0.02 -0.04 -0.04 7.69 7.66 3k4pA1 ASN 82 H 0.07 0.26 -0.30 -0.55 8.53 8.02 3k4pA1 ASN 82 HA 0.01 0.10 0.53 -0.75 4.76 4.65 3k4pA1 ASN 82 HB2 0.01 -0.00 0.02 -0.04 2.88 2.87 3k4pA1 ASN 82 HB3 -0.01 0.21 -0.07 -0.04 2.79 2.87 3k4pA1 ASN 82 HD21 0.01 -0.12 0.04 -0.04 7.03 6.92 3k4pA1 ASN 82 HD22 0.00 -0.05 0.09 -0.04 7.74 7.74 3k4pA1 ALA 83 H 0.02 0.34 -0.05 -0.55 8.40 8.18 3k4pA1 ALA 83 HA -0.18 0.22 0.19 -0.75 4.34 3.81 3k4pA1 ALA 83 HB3 -0.52 -0.04 -0.07 -0.04 1.41 0.74 3k4pA1 THR 84 H -0.26 0.22 0.23 -0.55 8.28 7.92 3k4pA1 THR 84 HA -0.10 0.25 0.85 -0.75 4.39 4.63 3k4pA1 THR 84 HB -0.06 -0.07 0.11 -0.04 4.32 4.25 3k4pA1 THR 84 HG23 -0.06 0.05 -0.03 -0.04 1.22 1.14 3k4pA1 THR 85 H -0.37 0.06 0.07 -0.55 8.28 7.49 3k4pA1 THR 85 HA -0.12 0.20 0.74 -0.75 4.39 4.46 3k4pA1 THR 85 HB -0.10 -0.07 0.03 -0.04 4.32 4.15 3k4pA1 THR 85 HG23 -0.07 0.00 -0.08 -0.04 1.22 1.03 3k4pA1 PHE 86 H 0.06 0.25 -0.13 -0.55 8.34 7.97 3k4pA1 PHE 86 HA -0.04 0.21 0.79 -0.75 4.62 4.83 3k4pA1 PHE 86 HB2 -0.02 -0.02 0.18 -0.04 3.15 3.25 3k4pA1 PHE 86 HB3 -0.05 0.10 -0.14 -0.04 3.06 2.93 3k4pA1 PHE 86 HD2 -0.06 -0.03 -0.10 -0.04 7.28 7.05 3k4pA1 PHE 86 HE2 -0.03 0.07 -0.17 -0.04 7.38 7.20 3k4pA1 PHE 86 HZ -0.02 0.17 0.02 -0.04 7.32 7.45 3k4pA1 ASP 87 H 0.07 0.36 -0.17 -0.55 8.40 8.10 3k4pA1 ASP 87 HA 0.11 0.18 0.53 -0.75 4.63 4.69 3k4pA1 ASP 87 HB2 0.06 -0.13 0.18 -0.04 2.71 2.78 3k4pA1 ASP 87 HB3 0.06 0.13 -0.06 -0.04 2.70 2.79 3k4pA1 GLY 88 H 0.07 0.16 0.14 -0.55 8.43 8.26 3k4pA1 GLY 88 HA2 0.06 0.08 0.35 -0.51 4.01 3.99 3k4pA1 GLY 88 HA3 0.09 0.09 0.64 -0.51 4.01 4.32 3k4pA1 LYS 89 H 0.00 0.20 0.15 -0.55 8.42 8.22 3k4pA1 LYS 89 HA 0.02 0.06 0.32 -0.75 4.32 3.96 3k4pA1 LYS 89 HB2 -0.13 0.04 0.03 -0.04 1.87 1.77 3k4pA1 LYS 89 HB3 -0.06 -0.00 0.07 -0.04 1.79 1.76 3k4pA1 LYS 89 HG2 -0.17 -0.06 0.09 -0.04 1.46 1.27 3k4pA1 LYS 89 HG3 -0.64 0.05 -0.14 -0.04 1.46 0.68 3k4pA1 LYS 89 HD2 -0.11 0.15 -0.08 -0.04 1.69 1.60 3k4pA1 LYS 89 HD3 -0.05 -0.07 0.02 -0.04 1.68 1.54 3k4pA1 LYS 89 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 3k4pA1 LYS 89 HE3 -0.19 0.03 -0.03 -0.04 2.99 2.76 3k4pA1 TYR 90 H 0.15 0.36 -0.87 -0.55 8.29 7.38 3k4pA1 TYR 90 HA -0.14 0.15 0.60 -0.75 4.56 4.41 3k4pA1 TYR 90 HB2 -0.01 0.12 0.03 -0.04 3.06 3.16 3k4pA1 TYR 90 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.96 3k4pA1 TYR 90 HD2 -0.05 0.07 0.02 -0.04 7.15 7.15 3k4pA1 TYR 90 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.72 3k4pA1 ALA 91 H 0.12 0.42 -0.43 -0.55 8.40 7.96 3k4pA1 ALA 91 HA 0.12 0.26 0.01 -0.75 4.34 3.98 3k4pA1 ALA 91 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 3k4pA1 PHE 92 H 0.22 0.15 -0.36 -0.55 8.34 7.79 3k4pA1 PHE 92 HA -0.03 0.03 0.25 -0.75 4.62 4.12 3k4pA1 PHE 92 HB2 -0.05 -0.02 0.03 -0.04 3.15 3.07 3k4pA1 PHE 92 HB3 -0.06 0.01 0.02 -0.04 3.06 2.99 3k4pA1 PHE 92 HD2 -0.18 0.00 -0.22 -0.04 7.28 6.84 3k4pA1 PHE 92 HE2 -0.98 0.09 -0.10 -0.04 7.38 6.36 3k4pA1 PHE 92 HZ -0.55 -0.01 -0.19 -0.04 7.32 6.53 3k4pA1 LEU 93 H -0.80 0.51 -0.36 -0.55 8.37 7.18 3k4pA1 LEU 93 HA -0.33 -0.02 0.39 -0.75 4.35 3.64 3k4pA1 LEU 93 HB2 -0.26 0.24 0.07 -0.04 1.64 1.65 3k4pA1 LEU 93 HB3 -0.11 0.05 -0.08 -0.04 1.64 1.46 3k4pA1 LEU 93 HG -1.42 -0.09 -0.04 -0.04 1.64 0.05 3k4pA1 LEU 93 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 3k4pA1 LEU 93 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 3k4pA1 LYS 94 H -0.38 0.52 -0.19 -0.55 8.42 7.82 3k4pA1 LYS 94 HA -1.38 0.08 0.34 -0.75 4.32 2.61 3k4pA1 LYS 94 HB2 -0.50 -0.01 0.15 -0.04 1.87 1.47 3k4pA1 LYS 94 HB3 -0.22 -0.03 0.14 -0.04 1.79 1.64 3k4pA1 LYS 94 HG2 -0.18 -0.03 -0.14 -0.04 1.46 1.07 3k4pA1 LYS 94 HG3 -0.43 0.07 0.06 -0.04 1.46 1.11 3k4pA1 LYS 94 HD2 0.12 -0.01 0.02 -0.04 1.69 1.78 3k4pA1 LYS 94 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 3k4pA1 LYS 94 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 3k4pA1 LYS 94 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 3k4pA1 THR 95 H -0.11 0.12 -0.19 -0.55 8.28 7.54 3k4pA1 THR 95 HA -0.07 0.20 0.55 -0.75 4.39 4.31 3k4pA1 THR 95 HB -0.02 -0.04 -0.01 -0.04 4.32 4.21 3k4pA1 THR 95 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 3k4pA1 TYR 96 H 0.08 0.24 -0.13 -0.55 8.29 7.93 3k4pA1 TYR 96 HA 0.06 -0.11 0.29 -0.75 4.56 4.05 3k4pA1 TYR 96 HB2 0.11 0.10 0.05 -0.04 3.06 3.28 3k4pA1 TYR 96 HB3 0.07 0.09 0.06 -0.04 2.98 3.16 3k4pA1 TYR 96 HD2 0.19 0.03 -0.17 -0.04 7.15 7.16 3k4pA1 TYR 96 HE2 0.28 -0.04 -0.07 -0.04 6.85 6.98 3k4pA1 ASN 97 H -0.66 0.05 0.07 -0.55 8.53 7.44 3k4pA1 ASN 97 HA -0.03 0.19 0.80 -0.75 4.76 4.97 3k4pA1 ASN 97 HB2 -0.08 0.20 0.01 -0.04 2.88 2.97 3k4pA1 ASN 97 HB3 -0.16 -0.11 0.17 -0.04 2.79 2.66 3k4pA1 ASN 97 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 3k4pA1 ASN 97 HD22 -0.05 -0.03 0.00 -0.04 7.74 7.62 3k4pA1 TYR 98 H 0.20 0.25 0.07 -0.55 8.29 8.26 3k4pA1 TYR 98 HA 0.06 -0.11 0.30 -0.75 4.56 4.05 3k4pA1 TYR 98 HB2 0.30 0.04 0.07 -0.04 3.06 3.43 3k4pA1 TYR 98 HB3 0.10 0.05 0.16 -0.04 2.98 3.25 3k4pA1 TYR 98 HD2 0.17 0.03 -0.15 -0.04 7.15 7.17 3k4pA1 TYR 98 HE2 0.04 0.02 -0.09 -0.04 6.85 6.77 3k4pA1 SER 99 H -0.30 -0.06 0.27 -0.55 8.46 7.82 3k4pA1 SER 99 HA -0.07 0.24 0.93 -0.75 4.49 4.84 3k4pA1 SER 99 HB2 -0.10 -0.06 0.04 -0.04 3.95 3.79 3k4pA1 SER 99 HB3 -0.08 0.05 0.04 -0.04 3.93 3.90 3k4pA1 LEU 100 H -0.56 -0.11 0.12 -0.55 8.37 7.28 3k4pA1 LEU 100 HA -0.22 -0.02 0.38 -0.75 4.35 3.74 3k4pA1 LEU 100 HB2 -0.51 0.03 0.01 -0.04 1.64 1.13 3k4pA1 LEU 100 HB3 -0.09 0.03 0.07 -0.04 1.64 1.61 3k4pA1 LEU 100 HG -0.64 -0.09 0.07 -0.04 1.64 0.94 3k4pA1 LEU 100 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 3k4pA1 LEU 100 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 3k4pA1 GLY 101 H -1.25 0.02 0.15 -0.55 8.43 6.80 3k4pA1 GLY 101 HA2 -0.45 0.18 0.54 -0.51 4.01 3.77 3k4pA1 GLY 101 HA3 -1.43 -0.04 0.37 -0.51 4.01 2.40 3k4pA1 ALA 102 H -0.16 0.16 0.14 -0.55 8.40 7.98 3k4pA1 ALA 102 HA 0.04 0.34 0.79 -0.75 4.34 4.76 3k4pA1 ALA 102 HB3 -0.02 0.00 -0.15 -0.04 1.41 1.20 3k4pA1 ASP 103 H 0.09 0.60 -0.20 -0.55 8.40 8.35 3k4pA1 ASP 103 HA 0.08 0.04 0.25 -0.75 4.63 4.24 3k4pA1 ASP 103 HB2 0.04 0.24 0.26 -0.04 2.71 3.20 3k4pA1 ASP 103 HB3 0.04 -0.08 0.08 -0.04 2.70 2.70 3k4pA1 ASP 104 H 0.20 0.14 -0.82 -0.55 8.40 7.37 3k4pA1 ASP 104 HA 0.05 -0.04 0.15 -0.75 4.63 4.04 3k4pA1 ASP 104 HB2 0.31 -0.05 0.03 -0.04 2.71 2.95 3k4pA1 ASP 104 HB3 0.12 0.09 0.11 -0.04 2.70 2.98 3k4pA1 LEU 105 H -0.00 0.04 0.13 -0.55 8.37 7.99 3k4pA1 LEU 105 HA -0.10 0.22 0.67 -0.75 4.35 4.39 3k4pA1 LEU 105 HB2 -0.03 -0.10 0.14 -0.04 1.64 1.62 3k4pA1 LEU 105 HB3 -0.04 0.05 -0.12 -0.04 1.64 1.49 3k4pA1 LEU 105 HG -0.03 0.02 -0.19 -0.04 1.64 1.39 3k4pA1 LEU 105 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 3k4pA1 LEU 105 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 3k4pA1 THR 106 H -0.22 0.48 0.17 -0.55 8.28 8.16 3k4pA1 THR 106 HA -0.35 0.24 0.82 -0.75 4.39 4.35 3k4pA1 THR 106 HB -0.23 0.11 0.12 -0.04 4.32 4.28 3k4pA1 THR 106 HG23 -0.97 0.01 -0.24 -0.04 1.22 -0.02 3k4pA1 PRO 107 HA 0.02 0.08 0.38 -0.51 4.44 4.40 3k4pA1 PRO 107 HB2 0.08 0.01 0.04 -0.04 2.28 2.38 3k4pA1 PRO 107 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 3k4pA1 PRO 107 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 3k4pA1 PRO 107 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 3k4pA1 PRO 107 HD2 0.03 0.17 0.21 -0.04 3.68 4.04 3k4pA1 PRO 107 HD3 0.06 0.16 0.11 -0.04 3.65 3.94 3k4pA1 PHE 108 H 0.17 0.21 -0.18 -0.55 8.34 7.98 3k4pA1 PHE 108 HA 0.02 0.06 0.40 -0.75 4.62 4.35 3k4pA1 PHE 108 HB2 0.01 0.06 0.04 -0.04 3.15 3.22 3k4pA1 PHE 108 HB3 -0.06 0.07 0.06 -0.04 3.06 3.09 3k4pA1 PHE 108 HD2 0.00 -0.03 -0.07 -0.04 7.28 7.14 3k4pA1 PHE 108 HE2 0.12 -0.00 -0.06 -0.04 7.38 7.40 3k4pA1 PHE 108 HZ 0.08 0.06 -0.06 -0.04 7.32 7.36 3k4pA1 GLY 109 H 0.03 0.09 -0.20 -0.55 8.43 7.80 3k4pA1 GLY 109 HA2 -0.17 -0.13 0.52 -0.51 4.01 3.72 3k4pA1 GLY 109 HA3 -0.11 0.26 0.34 -0.51 4.01 3.99 3k4pA1 GLU 110 H -0.06 0.61 -0.36 -0.55 8.60 8.24 3k4pA1 GLU 110 HA -0.03 -0.02 0.45 -0.75 4.29 3.93 3k4pA1 GLU 110 HB2 -0.02 0.30 0.23 -0.04 2.09 2.56 3k4pA1 GLU 110 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 3k4pA1 GLU 110 HG2 -0.02 -0.07 -0.07 -0.04 2.34 2.15 3k4pA1 GLU 110 HG3 -0.03 0.10 -0.20 -0.04 2.34 2.17 3k4pA1 GLN 111 H -0.08 0.55 0.07 -0.55 8.47 8.47 3k4pA1 GLN 111 HA -0.04 0.01 0.38 -0.75 4.36 3.95 3k4pA1 GLN 111 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 3k4pA1 GLN 111 HB3 -0.13 0.09 0.12 -0.04 2.02 2.05 3k4pA1 GLN 111 HG2 0.01 0.02 -0.05 -0.04 2.40 2.34 3k4pA1 GLN 111 HG3 -0.04 -0.02 -0.16 -0.04 2.39 2.13 3k4pA1 GLN 111 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.96 3k4pA1 GLN 111 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 3k4pA1 GLU 112 H -0.28 0.55 -0.20 -0.55 8.60 8.13 3k4pA1 GLU 112 HA -0.11 0.04 0.43 -0.75 4.29 3.90 3k4pA1 GLU 112 HB2 -0.18 0.09 0.15 -0.04 2.09 2.11 3k4pA1 GLU 112 HB3 -0.05 0.03 -0.08 -0.04 1.99 1.86 3k4pA1 GLU 112 HG2 -0.06 0.05 0.00 -0.04 2.34 2.29 3k4pA1 GLU 112 HG3 -0.78 0.04 -0.02 -0.04 2.34 1.53 3k4pA1 LEU 113 H -0.03 0.44 -0.27 -0.55 8.37 7.97 3k4pA1 LEU 113 HA 0.10 0.12 0.46 -0.75 4.35 4.28 3k4pA1 LEU 113 HB2 0.04 0.08 0.17 -0.04 1.64 1.89 3k4pA1 LEU 113 HB3 0.13 0.04 -0.00 -0.04 1.64 1.77 3k4pA1 LEU 113 HG 0.08 -0.17 0.09 -0.04 1.64 1.60 3k4pA1 LEU 113 HD13 0.29 0.08 -0.10 -0.04 0.93 1.17 3k4pA1 LEU 113 HD23 0.06 0.06 -0.17 -0.04 0.89 0.80 3k4pA1 VAL 114 H -0.01 0.30 -0.18 -0.55 8.24 7.80 3k4pA1 VAL 114 HA -0.01 0.29 0.57 -0.75 4.13 4.22 3k4pA1 VAL 114 HB -0.02 0.11 0.23 -0.04 2.12 2.40 3k4pA1 VAL 114 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 3k4pA1 VAL 114 HG23 -0.01 0.04 0.04 -0.04 0.95 0.98 3k4pA1 ASN 115 H -0.02 0.70 -0.03 -0.55 8.53 8.63 3k4pA1 ASN 115 HA -0.01 -0.05 0.39 -0.75 4.76 4.34 3k4pA1 ASN 115 HB2 0.00 0.13 0.15 -0.04 2.88 3.12 3k4pA1 ASN 115 HB3 0.04 0.02 0.05 -0.04 2.79 2.85 3k4pA1 ASN 115 HD21 0.03 -0.05 -0.17 -0.04 7.03 6.80 3k4pA1 ASN 115 HD22 0.05 0.07 -0.19 -0.04 7.74 7.63 3k4pA1 SER 116 H 0.00 0.55 -0.16 -0.55 8.46 8.31 3k4pA1 SER 116 HA 0.01 0.03 0.53 -0.75 4.49 4.31 3k4pA1 SER 116 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 3k4pA1 SER 116 HB3 0.20 0.06 0.13 -0.04 3.93 4.29 3k4pA1 GLY 117 H -0.16 0.45 -0.30 -0.55 8.43 7.87 3k4pA1 GLY 117 HA2 -1.38 0.00 0.45 -0.51 4.01 2.58 3k4pA1 GLY 117 HA3 -0.49 0.17 0.44 -0.51 4.01 3.62 3k4pA1 ILE 118 H -0.07 0.52 -0.03 -0.55 8.25 8.12 3k4pA1 ILE 118 HA -0.03 0.08 0.33 -0.75 4.18 3.81 3k4pA1 ILE 118 HB -0.01 0.06 0.13 -0.04 1.89 2.02 3k4pA1 ILE 118 HG12 -0.06 0.07 -0.01 -0.04 1.49 1.46 3k4pA1 ILE 118 HG13 -0.05 0.10 0.01 -0.04 1.21 1.24 3k4pA1 ILE 118 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3k4pA1 ILE 118 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 3k4pA1 LYS 119 H 0.02 0.65 -0.20 -0.55 8.42 8.33 3k4pA1 LYS 119 HA 0.03 -0.06 0.21 -0.75 4.32 3.74 3k4pA1 LYS 119 HB2 0.07 0.06 0.06 -0.04 1.87 2.01 3k4pA1 LYS 119 HB3 0.11 0.09 0.13 -0.04 1.79 2.08 3k4pA1 LYS 119 HG2 0.20 -0.01 -0.13 -0.04 1.46 1.48 3k4pA1 LYS 119 HG3 0.07 -0.10 0.01 -0.04 1.46 1.40 3k4pA1 LYS 119 HD2 0.10 -0.07 -0.03 -0.04 1.69 1.65 3k4pA1 LYS 119 HD3 0.13 0.05 -0.01 -0.04 1.68 1.81 3k4pA1 LYS 119 HE2 0.18 -0.04 -0.04 -0.04 2.99 3.04 3k4pA1 LYS 119 HE3 0.08 -0.08 -0.00 -0.04 2.99 2.95 3k4pA1 PHE 120 H 0.19 0.58 -0.24 -0.55 8.34 8.32 3k4pA1 PHE 120 HA 0.05 -0.03 0.31 -0.75 4.62 4.20 3k4pA1 PHE 120 HB2 0.32 0.05 0.07 -0.04 3.15 3.55 3k4pA1 PHE 120 HB3 0.16 0.06 0.07 -0.04 3.06 3.31 3k4pA1 PHE 120 HD2 0.25 0.01 -0.11 -0.04 7.28 7.39 3k4pA1 PHE 120 HE2 -0.06 -0.00 -0.14 -0.04 7.38 7.13 3k4pA1 PHE 120 HZ -0.16 0.07 -0.11 -0.04 7.32 7.07 3k4pA1 TYR 121 H 0.18 0.56 -0.21 -0.55 8.29 8.27 3k4pA1 TYR 121 HA -0.27 0.01 0.33 -0.75 4.56 3.87 3k4pA1 TYR 121 HB2 -0.48 0.02 0.18 -0.04 3.06 2.74 3k4pA1 TYR 121 HB3 -0.22 0.07 0.17 -0.04 2.98 2.96 3k4pA1 TYR 121 HD2 -1.06 -0.01 -0.13 -0.04 7.15 5.91 3k4pA1 TYR 121 HE2 -0.27 0.15 -0.16 -0.04 6.85 6.54 3k4pA1 GLN 122 H -0.02 0.52 -0.21 -0.55 8.47 8.22 3k4pA1 GLN 122 HA -0.19 0.02 0.29 -0.75 4.36 3.72 3k4pA1 GLN 122 HB2 -0.06 0.07 0.04 -0.04 2.15 2.15 3k4pA1 GLN 122 HB3 -0.06 -0.07 -0.03 -0.04 2.02 1.82 3k4pA1 GLN 122 HG2 0.12 -0.05 -0.04 -0.04 2.40 2.39 3k4pA1 GLN 122 HG3 0.03 0.42 -0.01 -0.04 2.39 2.78 3k4pA1 GLN 122 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 3k4pA1 GLN 122 HE22 0.04 0.04 -0.05 -0.04 7.69 7.68 3k4pA1 ARG 123 H -0.24 0.59 -0.00 -0.55 8.46 8.25 3k4pA1 ARG 123 HA -0.35 -0.01 0.42 -0.75 4.34 3.65 3k4pA1 ARG 123 HB2 -0.31 0.04 0.10 -0.04 1.90 1.68 3k4pA1 ARG 123 HB3 -0.81 0.07 0.05 -0.04 1.80 1.07 3k4pA1 ARG 123 HG2 -1.48 -0.00 -0.13 -0.04 1.67 0.02 3k4pA1 ARG 123 HG3 -0.46 -0.05 0.04 -0.04 1.67 1.17 3k4pA1 ARG 123 HD2 -0.11 -0.03 -0.05 -0.04 3.22 2.99 3k4pA1 ARG 123 HD3 -0.57 0.01 -0.07 -0.04 3.22 2.54 3k4pA1 TYR 124 H -0.42 0.45 -0.44 -0.55 8.29 7.33 3k4pA1 TYR 124 HA -0.25 0.18 0.92 -0.75 4.56 4.66 3k4pA1 TYR 124 HB2 -0.64 0.14 0.05 -0.04 3.06 2.58 3k4pA1 TYR 124 HB3 -0.32 -0.07 0.11 -0.04 2.98 2.66 3k4pA1 TYR 124 HD2 -0.67 0.09 -0.03 -0.04 7.15 6.50 3k4pA1 TYR 124 HE2 -0.48 -0.02 -0.07 -0.04 6.85 6.24 3k4pA1 GLU 125 H -0.32 0.43 -0.40 -0.55 8.60 7.76 3k4pA1 GLU 125 HA -0.66 0.14 0.39 -0.75 4.29 3.40 3k4pA1 GLU 125 HB2 -0.27 0.22 0.20 -0.04 2.09 2.20 3k4pA1 GLU 125 HB3 -0.18 -0.06 0.06 -0.04 1.99 1.77 3k4pA1 GLU 125 HG2 -0.31 0.02 -0.02 -0.04 2.34 1.99 3k4pA1 GLU 125 HG3 -0.10 -0.02 -0.02 -0.04 2.34 2.15 3k4pA1 SER 126 H -0.14 0.15 -0.31 -0.55 8.46 7.61 3k4pA1 SER 126 HA -0.09 0.10 0.19 -0.75 4.49 3.94 3k4pA1 SER 126 HB2 -0.05 0.01 0.12 -0.04 3.95 3.98 3k4pA1 SER 126 HB3 -0.07 -0.03 0.07 -0.04 3.93 3.85 3k4pA1 LEU 127 H -0.13 0.59 -0.41 -0.55 8.37 7.87 3k4pA1 LEU 127 HA -0.04 0.17 0.92 -0.75 4.35 4.64 3k4pA1 LEU 127 HB2 -0.08 0.10 0.02 -0.04 1.64 1.64 3k4pA1 LEU 127 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 3k4pA1 LEU 127 HG -0.03 -0.11 -0.23 -0.04 1.64 1.24 3k4pA1 LEU 127 HD13 -0.04 0.03 -0.21 -0.04 0.93 0.66 3k4pA1 LEU 127 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.84 3k4pA1 THR 128 H -0.22 0.41 0.11 -0.55 8.28 8.02 3k4pA1 THR 128 HA 0.10 0.15 0.46 -0.75 4.39 4.34 3k4pA1 THR 128 HB -0.30 -0.04 0.10 -0.04 4.32 4.04 3k4pA1 THR 128 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.03 3k4pA1 ARG 129 H -0.13 0.28 -0.35 -0.55 8.46 7.71 3k4pA1 ARG 129 HA 0.12 0.07 0.46 -0.75 4.34 4.24 3k4pA1 ARG 129 HB2 0.02 -0.02 -0.18 -0.04 1.90 1.68 3k4pA1 ARG 129 HB3 -0.06 0.08 -0.00 -0.04 1.80 1.77 3k4pA1 ARG 129 HG2 -0.03 -0.06 -0.18 -0.04 1.67 1.36 3k4pA1 ARG 129 HG3 -0.01 0.03 -0.18 -0.04 1.67 1.47 3k4pA1 ARG 129 HD2 -0.05 -0.10 -0.13 -0.04 3.22 2.90 3k4pA1 ARG 129 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.06 3k4pA1 ASN 130 H 0.02 0.23 -0.34 -0.55 8.53 7.89 3k4pA1 ASN 130 HA 0.05 0.22 0.82 -0.75 4.76 5.09 3k4pA1 ASN 130 HB2 0.01 -0.03 0.17 -0.04 2.88 2.99 3k4pA1 ASN 130 HB3 0.01 0.01 -0.22 -0.04 2.79 2.55 3k4pA1 ASN 130 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 3k4pA1 ASN 130 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 3k4pA1 ILE 131 H 0.06 0.28 0.04 -0.55 8.25 8.08 3k4pA1 ILE 131 HA 0.02 0.11 0.89 -0.75 4.18 4.45 3k4pA1 ILE 131 HB 0.01 0.18 0.09 -0.04 1.89 2.13 3k4pA1 ILE 131 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 3k4pA1 ILE 131 HG13 0.00 0.13 -0.25 -0.04 1.21 1.05 3k4pA1 ILE 131 HG23 -0.04 -0.05 -0.20 -0.04 0.93 0.61 3k4pA1 ILE 131 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 3k4pA1 VAL 132 H 0.03 0.14 0.08 -0.55 8.24 7.94 3k4pA1 VAL 132 HA 0.08 0.18 0.68 -0.75 4.13 4.32 3k4pA1 VAL 132 HB 0.02 -0.08 0.12 -0.04 2.12 2.14 3k4pA1 VAL 132 HG13 0.01 0.03 -0.13 -0.04 0.97 0.83 3k4pA1 VAL 132 HG23 0.06 0.01 -0.11 -0.04 0.95 0.86 3k4pA1 PRO 133 HA -0.13 0.11 0.41 -0.51 4.44 4.32 3k4pA1 PRO 133 HB2 -0.12 -0.04 -0.20 -0.04 2.28 1.88 3k4pA1 PRO 133 HB3 -0.01 -0.05 -0.28 -0.04 2.02 1.64 3k4pA1 PRO 133 HG2 -0.40 -0.01 -0.01 -0.04 2.03 1.58 3k4pA1 PRO 133 HG3 0.12 0.09 -0.01 -0.04 2.03 2.19 3k4pA1 PRO 133 HD2 -0.16 0.02 0.18 -0.04 3.68 3.68 3k4pA1 PRO 133 HD3 0.07 0.33 0.35 -0.04 3.65 4.37 3k4pA1 PHE 134 H -0.23 0.53 0.40 -0.55 8.34 8.48 3k4pA1 PHE 134 HA -0.11 0.15 0.98 -0.75 4.62 4.89 3k4pA1 PHE 134 HB2 -0.23 0.02 0.16 -0.04 3.15 3.06 3k4pA1 PHE 134 HB3 -0.27 -0.01 0.20 -0.04 3.06 2.94 3k4pA1 PHE 134 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.17 3k4pA1 PHE 134 HE2 0.04 0.06 -0.02 -0.04 7.38 7.41 3k4pA1 PHE 134 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 3k4pA1 ILE 135 H -0.77 0.16 0.25 -0.55 8.25 7.34 3k4pA1 ILE 135 HA -0.13 0.32 1.13 -0.75 4.18 4.74 3k4pA1 ILE 135 HB -0.21 0.26 0.30 -0.04 1.89 2.20 3k4pA1 ILE 135 HG12 -0.12 -0.03 -0.29 -0.04 1.49 1.01 3k4pA1 ILE 135 HG13 -0.16 0.17 -0.37 -0.04 1.21 0.81 3k4pA1 ILE 135 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.60 3k4pA1 ILE 135 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.57 3k4pA1 ARG 136 H -0.02 0.73 0.52 -0.55 8.46 9.14 3k4pA1 ARG 136 HA -0.06 0.25 1.16 -0.75 4.34 4.93 3k4pA1 ARG 136 HB2 0.11 -0.01 0.14 -0.04 1.90 2.09 3k4pA1 ARG 136 HB3 0.09 -0.10 0.08 -0.04 1.80 1.83 3k4pA1 ARG 136 HG2 0.06 0.04 -0.04 -0.04 1.67 1.69 3k4pA1 ARG 136 HG3 0.09 0.01 -0.27 -0.04 1.67 1.46 3k4pA1 ARG 136 HD2 0.22 -0.11 -0.04 -0.04 3.22 3.25 3k4pA1 ARG 136 HD3 0.45 0.19 -0.04 -0.04 3.22 3.78 3k4pA1 SER 137 H 0.03 0.51 0.36 -0.55 8.46 8.82 3k4pA1 SER 137 HA 0.11 0.11 0.94 -0.75 4.49 4.90 3k4pA1 SER 137 HB2 -0.02 0.06 -0.17 -0.04 3.95 3.77 3k4pA1 SER 137 HB3 -0.02 -0.06 0.09 -0.04 3.93 3.90 3k4pA1 SER 138 H 0.06 0.59 0.31 -0.55 8.46 8.88 3k4pA1 SER 138 HA 0.07 0.10 0.59 -0.75 4.49 4.50 3k4pA1 SER 138 HB2 0.08 0.02 0.16 -0.04 3.95 4.17 3k4pA1 SER 138 HB3 0.04 -0.08 0.03 -0.04 3.93 3.88 3k4pA1 GLY 139 H 0.08 0.34 0.18 -0.55 8.43 8.48 3k4pA1 GLY 139 HA2 0.03 0.13 0.63 -0.51 4.01 4.30 3k4pA1 GLY 139 HA3 0.05 -0.04 0.30 -0.51 4.01 3.81 3k4pA1 SER 140 H 0.03 0.35 0.07 -0.55 8.46 8.36 3k4pA1 SER 140 HA 0.06 0.16 0.65 -0.75 4.49 4.60 3k4pA1 SER 140 HB2 0.19 0.17 -0.07 -0.04 3.95 4.21 3k4pA1 SER 140 HB3 0.10 -0.02 -0.09 -0.04 3.93 3.87 3k4pA1 SER 141 H 0.02 0.23 0.12 -0.55 8.46 8.29 3k4pA1 SER 141 HA -0.00 0.09 0.23 -0.75 4.49 4.05 3k4pA1 SER 141 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 3k4pA1 SER 141 HB3 0.00 0.07 0.05 -0.04 3.93 4.01 3k4pA1 ARG 142 H -0.03 0.09 -0.23 -0.55 8.46 7.74 3k4pA1 ARG 142 HA -0.05 0.05 0.42 -0.75 4.34 4.01 3k4pA1 ARG 142 HB2 -0.21 0.06 0.04 -0.04 1.90 1.75 3k4pA1 ARG 142 HB3 -0.10 0.10 0.05 -0.04 1.80 1.80 3k4pA1 ARG 142 HG2 -0.09 -0.13 -0.02 -0.04 1.67 1.39 3k4pA1 ARG 142 HG3 -0.40 0.01 -0.13 -0.04 1.67 1.11 3k4pA1 ARG 142 HD2 -0.76 0.07 -0.05 -0.04 3.22 2.44 3k4pA1 ARG 142 HD3 -0.13 0.22 0.02 -0.04 3.22 3.28 3k4pA1 VAL 143 H -0.04 0.29 -0.25 -0.55 8.24 7.68 3k4pA1 VAL 143 HA 0.04 0.10 0.47 -0.75 4.13 3.98 3k4pA1 VAL 143 HB -0.04 0.01 0.05 -0.04 2.12 2.11 3k4pA1 VAL 143 HG13 0.02 0.02 -0.25 -0.04 0.97 0.72 3k4pA1 VAL 143 HG23 -0.24 -0.02 -0.13 -0.04 0.95 0.51 3k4pA1 ILE 144 H -0.03 0.31 0.06 -0.55 8.25 8.04 3k4pA1 ILE 144 HA -0.11 0.07 0.41 -0.75 4.18 3.80 3k4pA1 ILE 144 HB -0.03 0.04 0.09 -0.04 1.89 1.95 3k4pA1 ILE 144 HG12 -0.03 0.06 0.03 -0.04 1.49 1.50 3k4pA1 ILE 144 HG13 -0.01 -0.01 0.12 -0.04 1.21 1.26 3k4pA1 ILE 144 HG23 -0.05 0.01 -0.17 -0.04 0.93 0.68 3k4pA1 ILE 144 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.69 3k4pA1 ALA 145 H -0.05 0.62 -0.07 -0.55 8.40 8.35 3k4pA1 ALA 145 HA -0.06 0.05 0.48 -0.75 4.34 4.05 3k4pA1 ALA 145 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 3k4pA1 SER 146 H -0.06 0.36 -0.36 -0.55 8.46 7.86 3k4pA1 SER 146 HA -0.03 -0.01 0.46 -0.75 4.49 4.15 3k4pA1 SER 146 HB2 0.02 0.17 0.31 -0.04 3.95 4.41 3k4pA1 SER 146 HB3 0.08 0.06 0.05 -0.04 3.93 4.07 3k4pA1 GLY 147 H -0.40 0.72 0.04 -0.55 8.43 8.24 3k4pA1 GLY 147 HA2 -2.38 0.06 0.41 -0.51 4.01 1.58 3k4pA1 GLY 147 HA3 -0.91 0.05 0.25 -0.51 4.01 2.89 3k4pA1 LYS 148 H -0.22 0.49 -0.29 -0.55 8.42 7.84 3k4pA1 LYS 148 HA -0.11 0.02 0.35 -0.75 4.32 3.83 3k4pA1 LYS 148 HB2 -0.09 0.11 0.16 -0.04 1.87 2.02 3k4pA1 LYS 148 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.68 3k4pA1 LYS 148 HG2 -0.08 -0.03 -0.00 -0.04 1.46 1.31 3k4pA1 LYS 148 HG3 -0.12 0.06 0.02 -0.04 1.46 1.37 3k4pA1 LYS 148 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 3k4pA1 LYS 148 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.57 3k4pA1 LYS 148 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 3k4pA1 LYS 148 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 3k4pA1 LYS 149 H -0.07 0.48 -0.08 -0.55 8.42 8.19 3k4pA1 LYS 149 HA -0.01 0.03 0.63 -0.75 4.32 4.22 3k4pA1 LYS 149 HB2 -0.00 0.07 0.16 -0.04 1.87 2.05 3k4pA1 LYS 149 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 3k4pA1 LYS 149 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 3k4pA1 LYS 149 HG3 -0.02 -0.08 0.03 -0.04 1.46 1.35 3k4pA1 LYS 149 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.53 3k4pA1 LYS 149 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 3k4pA1 LYS 149 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 3k4pA1 LYS 149 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.86 3k4pA1 PHE 150 H 0.07 0.52 -0.26 -0.55 8.34 8.12 3k4pA1 PHE 150 HA 0.06 0.28 0.66 -0.75 4.62 4.87 3k4pA1 PHE 150 HB2 0.14 -0.01 0.10 -0.04 3.15 3.34 3k4pA1 PHE 150 HB3 -0.09 0.18 0.20 -0.04 3.06 3.30 3k4pA1 PHE 150 HD2 0.11 0.02 -0.28 -0.04 7.28 7.09 3k4pA1 PHE 150 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.18 3k4pA1 PHE 150 HZ -0.50 0.01 -0.07 -0.04 7.32 6.72 3k4pA1 ILE 151 H 0.12 0.52 -0.03 -0.55 8.25 8.30 3k4pA1 ILE 151 HA 0.17 0.04 0.28 -0.75 4.18 3.92 3k4pA1 ILE 151 HB -0.01 -0.00 0.06 -0.04 1.89 1.91 3k4pA1 ILE 151 HG12 -0.03 0.01 -0.17 -0.04 1.49 1.25 3k4pA1 ILE 151 HG13 0.04 0.06 -0.09 -0.04 1.21 1.18 3k4pA1 ILE 151 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 3k4pA1 ILE 151 HD13 -0.10 0.00 -0.38 -0.04 0.88 0.36 3k4pA1 GLU 152 H 0.03 0.47 -0.30 -0.55 8.60 8.26 3k4pA1 GLU 152 HA 0.02 0.02 0.48 -0.75 4.29 4.05 3k4pA1 GLU 152 HB2 0.00 0.23 0.22 -0.04 2.09 2.50 3k4pA1 GLU 152 HB3 0.00 0.09 0.11 -0.04 1.99 2.16 3k4pA1 GLU 152 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.19 3k4pA1 GLU 152 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 3k4pA1 GLY 153 H 0.00 0.50 -0.08 -0.55 8.43 8.31 3k4pA1 GLY 153 HA2 -0.03 -0.01 0.50 -0.51 4.01 3.96 3k4pA1 GLY 153 HA3 -0.04 0.16 0.39 -0.51 4.01 4.01 3k4pA1 PHE 154 H 0.04 0.63 -0.06 -0.55 8.34 8.39 3k4pA1 PHE 154 HA -0.06 0.07 0.37 -0.75 4.62 4.24 3k4pA1 PHE 154 HB2 -0.15 0.01 0.11 -0.04 3.15 3.08 3k4pA1 PHE 154 HB3 0.03 0.09 0.13 -0.04 3.06 3.28 3k4pA1 PHE 154 HD2 0.20 0.00 -0.14 -0.04 7.28 7.30 3k4pA1 PHE 154 HE2 0.26 0.03 -0.05 -0.04 7.38 7.58 3k4pA1 PHE 154 HZ 0.20 0.12 0.08 -0.04 7.32 7.67 3k4pA1 GLN 155 H 0.15 0.56 -0.25 -0.55 8.47 8.38 3k4pA1 GLN 155 HA 0.05 0.05 0.42 -0.75 4.36 4.13 3k4pA1 GLN 155 HB2 0.12 0.09 0.14 -0.04 2.15 2.46 3k4pA1 GLN 155 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 3k4pA1 GLN 155 HG2 0.03 -0.03 0.03 -0.04 2.40 2.38 3k4pA1 GLN 155 HG3 0.00 -0.05 -0.05 -0.04 2.39 2.25 3k4pA1 GLN 155 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 3k4pA1 GLN 155 HE22 -0.02 -0.07 0.05 -0.04 7.69 7.61 3k4pA1 SER 156 H -0.05 0.44 -0.16 -0.55 8.46 8.15 3k4pA1 SER 156 HA -0.08 0.02 0.52 -0.75 4.49 4.19 3k4pA1 SER 156 HB2 -0.06 0.09 0.15 -0.04 3.95 4.08 3k4pA1 SER 156 HB3 -0.06 -0.07 -0.02 -0.04 3.93 3.73 3k4pA1 THR 157 H -0.25 0.47 -0.26 -0.55 8.28 7.69 3k4pA1 THR 157 HA -0.21 0.03 0.60 -0.75 4.39 4.06 3k4pA1 THR 157 HB -0.73 0.13 0.11 -0.04 4.32 3.79 3k4pA1 THR 157 HG23 -0.08 -0.02 -0.03 -0.04 1.22 1.05 3k4pA1 LYS 158 H -0.70 0.50 -0.06 -0.55 8.42 7.61 3k4pA1 LYS 158 HA -0.76 0.01 0.36 -0.75 4.32 3.18 3k4pA1 LYS 158 HB2 -0.66 0.08 0.11 -0.04 1.87 1.36 3k4pA1 LYS 158 HB3 -0.21 0.03 0.13 -0.04 1.79 1.69 3k4pA1 LYS 158 HG2 -0.05 -0.05 -0.11 -0.04 1.46 1.20 3k4pA1 LYS 158 HG3 0.04 0.02 0.05 -0.04 1.46 1.52 3k4pA1 LYS 158 HD2 0.19 0.01 -0.02 -0.04 1.69 1.82 3k4pA1 LYS 158 HD3 0.07 -0.08 -0.05 -0.04 1.68 1.58 3k4pA1 LYS 158 HE2 0.08 -0.01 -0.05 -0.04 2.99 2.97 3k4pA1 LYS 158 HE3 0.17 0.20 -0.09 -0.04 2.99 3.22 3k4pA1 LEU 159 H -0.18 0.41 -0.22 -0.55 8.37 7.83 3k4pA1 LEU 159 HA -0.07 0.07 0.46 -0.75 4.35 4.05 3k4pA1 LEU 159 HB2 -0.08 0.09 0.08 -0.04 1.64 1.68 3k4pA1 LEU 159 HB3 -0.05 -0.06 -0.00 -0.04 1.64 1.48 3k4pA1 LEU 159 HG -0.05 0.10 0.05 -0.04 1.64 1.70 3k4pA1 LEU 159 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 3k4pA1 LEU 159 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 3k4pA1 LYS 160 H -0.15 0.34 -0.51 -0.55 8.42 7.55 3k4pA1 LYS 160 HA -0.05 0.14 0.83 -0.75 4.32 4.48 3k4pA1 LYS 160 HB2 -0.09 0.09 0.14 -0.04 1.87 1.97 3k4pA1 LYS 160 HB3 -0.05 -0.10 0.19 -0.04 1.79 1.79 3k4pA1 LYS 160 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.31 3k4pA1 LYS 160 HG3 -0.07 0.16 0.00 -0.04 1.46 1.51 3k4pA1 LYS 160 HD2 -0.04 -0.04 0.04 -0.04 1.69 1.61 3k4pA1 LYS 160 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 3k4pA1 LYS 160 HE2 -0.04 -0.09 -0.01 -0.04 2.99 2.82 3k4pA1 LYS 160 HE3 -0.06 0.11 -0.01 -0.04 2.99 2.99 3k4pA1 ASP 161 H -0.08 0.42 -0.56 -0.55 8.40 7.64 3k4pA1 ASP 161 HA -0.01 0.13 0.71 -0.75 4.63 4.72 3k4pA1 ASP 161 HB2 0.05 0.05 -0.07 -0.04 2.71 2.70 3k4pA1 ASP 161 HB3 0.01 0.20 0.17 -0.04 2.70 3.04 3k4pA1 PRO 162 HA -0.01 0.10 0.28 -0.51 4.44 4.30 3k4pA1 PRO 162 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 3k4pA1 PRO 162 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3k4pA1 PRO 162 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.04 3k4pA1 PRO 162 HG3 -0.01 0.01 0.09 -0.04 2.03 2.07 3k4pA1 PRO 162 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 3k4pA1 PRO 162 HD3 -0.01 0.29 0.28 -0.04 3.65 4.17 3k4pA1 ARG 163 H 0.01 0.02 -0.40 -0.55 8.46 7.54 3k4pA1 ARG 163 HA -0.00 0.17 0.64 -0.75 4.34 4.40 3k4pA1 ARG 163 HB2 -0.01 -0.00 -0.02 -0.04 1.90 1.83 3k4pA1 ARG 163 HB3 -0.01 0.00 0.09 -0.04 1.80 1.85 3k4pA1 ARG 163 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.56 3k4pA1 ARG 163 HG3 -0.01 -0.10 -0.10 -0.04 1.67 1.42 3k4pA1 ARG 163 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.13 3k4pA1 ARG 163 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3k4pA1 ALA 164 H 0.02 0.49 -0.28 -0.55 8.40 8.08 3k4pA1 ALA 164 HA 0.04 0.04 0.45 -0.75 4.34 4.12 3k4pA1 ALA 164 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 3k4pA1 GLN 165 H 0.03 0.50 0.22 -0.55 8.47 8.68 3k4pA1 GLN 165 HA 0.01 0.11 0.81 -0.75 4.36 4.54 3k4pA1 GLN 165 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 3k4pA1 GLN 165 HB3 0.02 0.01 0.26 -0.04 2.02 2.27 3k4pA1 GLN 165 HG2 0.02 0.03 -0.17 -0.04 2.40 2.24 3k4pA1 GLN 165 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 3k4pA1 GLN 165 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 3k4pA1 GLN 165 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 3k4pA1 PRO 166 HA 0.01 0.08 0.35 -0.51 4.44 4.38 3k4pA1 PRO 166 HB2 0.00 -0.07 0.03 -0.04 2.28 2.20 3k4pA1 PRO 166 HB3 -0.00 0.09 0.02 -0.04 2.02 2.08 3k4pA1 PRO 166 HG2 0.00 -0.04 -0.04 -0.04 2.03 1.92 3k4pA1 PRO 166 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 3k4pA1 PRO 166 HD2 0.01 0.01 0.17 -0.04 3.68 3.82 3k4pA1 PRO 166 HD3 0.00 0.52 0.21 -0.04 3.65 4.34 3k4pA1 GLY 167 H 0.01 0.11 0.12 -0.55 8.43 8.12 3k4pA1 GLY 167 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 3k4pA1 GLY 167 HA3 0.01 0.02 0.42 -0.51 4.01 3.94 3k4pA1 GLN 168 H 0.02 0.10 -0.26 -0.55 8.47 7.79 3k4pA1 GLN 168 HA 0.02 0.07 0.65 -0.75 4.36 4.35 3k4pA1 GLN 168 HB2 0.05 0.04 -0.03 -0.04 2.15 2.17 3k4pA1 GLN 168 HB3 0.04 -0.02 0.02 -0.04 2.02 2.02 3k4pA1 GLN 168 HG2 0.02 -0.08 -0.01 -0.04 2.40 2.29 3k4pA1 GLN 168 HG3 0.03 0.13 -0.18 -0.04 2.39 2.32 3k4pA1 GLN 168 HE21 0.03 0.49 0.04 -0.04 6.97 7.48 3k4pA1 GLN 168 HE22 0.02 -0.11 0.02 -0.04 7.69 7.58 3k4pA1 SER 169 H 0.02 0.07 0.07 -0.55 8.46 8.07 3k4pA1 SER 169 HA 0.02 -0.00 0.47 -0.75 4.49 4.22 3k4pA1 SER 169 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 3k4pA1 SER 169 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 3k4pA1 SER 170 H 0.02 0.00 0.11 -0.55 8.46 8.05 3k4pA1 SER 170 HA 0.04 0.11 0.56 -0.75 4.49 4.44 3k4pA1 SER 170 HB2 0.01 -0.12 0.07 -0.04 3.95 3.86 3k4pA1 SER 170 HB3 0.00 0.18 -0.19 -0.04 3.93 3.88 3k4pA1 PRO 171 HA -0.05 0.15 0.71 -0.51 4.44 4.74 3k4pA1 PRO 171 HB2 -0.14 -0.03 -0.02 -0.04 2.28 2.05 3k4pA1 PRO 171 HB3 -0.14 0.08 0.14 -0.04 2.02 2.06 3k4pA1 PRO 171 HG2 0.03 -0.03 0.09 -0.04 2.03 2.08 3k4pA1 PRO 171 HG3 0.08 0.07 0.06 -0.04 2.03 2.20 3k4pA1 PRO 171 HD2 0.06 0.00 0.24 -0.04 3.68 3.95 3k4pA1 PRO 171 HD3 0.11 0.23 0.13 -0.04 3.65 4.08 3k4pA1 LYS 172 H -0.09 0.33 0.14 -0.55 8.42 8.24 3k4pA1 LYS 172 HA -0.06 0.10 0.56 -0.75 4.32 4.16 3k4pA1 LYS 172 HB2 -0.05 -0.07 -0.01 -0.04 1.87 1.70 3k4pA1 LYS 172 HB3 -0.04 0.07 -0.30 -0.04 1.79 1.48 3k4pA1 LYS 172 HG2 -0.05 0.06 -0.12 -0.04 1.46 1.30 3k4pA1 LYS 172 HG3 -0.08 -0.04 -0.47 -0.04 1.46 0.83 3k4pA1 LYS 172 HD2 -0.03 0.00 -0.15 -0.04 1.69 1.47 3k4pA1 LYS 172 HD3 -0.02 -0.02 -0.13 -0.04 1.68 1.47 3k4pA1 LYS 172 HE2 -0.01 0.08 -0.07 -0.04 2.99 2.95 3k4pA1 LYS 172 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 3k4pA1 ILE 173 H -0.09 0.11 0.02 -0.55 8.25 7.75 3k4pA1 ILE 173 HA -0.15 0.20 0.83 -0.75 4.18 4.31 3k4pA1 ILE 173 HB -0.08 -0.04 0.09 -0.04 1.89 1.82 3k4pA1 ILE 173 HG12 -0.18 0.07 -0.17 -0.04 1.49 1.17 3k4pA1 ILE 173 HG13 -0.13 -0.04 -0.12 -0.04 1.21 0.88 3k4pA1 ILE 173 HG23 -0.08 -0.03 -0.27 -0.04 0.93 0.51 3k4pA1 ILE 173 HD13 -0.15 -0.02 -0.02 -0.04 0.88 0.66 3k4pA1 ASP 174 H -0.29 0.56 0.33 -0.55 8.40 8.44 3k4pA1 ASP 174 HA -0.11 0.01 0.17 -0.75 4.63 3.94 3k4pA1 ASP 174 HB2 -1.00 0.12 0.18 -0.04 2.71 1.97 3k4pA1 ASP 174 HB3 -0.30 0.04 0.11 -0.04 2.70 2.51 3k4pA1 VAL 175 H -0.12 0.25 -0.23 -0.55 8.24 7.59 3k4pA1 VAL 175 HA 0.02 0.11 0.78 -0.75 4.13 4.29 3k4pA1 VAL 175 HB 0.04 -0.06 0.06 -0.04 2.12 2.13 3k4pA1 VAL 175 HG13 0.09 -0.03 -0.19 -0.04 0.97 0.80 3k4pA1 VAL 175 HG23 0.19 0.05 -0.14 -0.04 0.95 1.01 3k4pA1 VAL 176 H 0.01 0.21 0.08 -0.55 8.24 7.99 3k4pA1 VAL 176 HA 0.01 0.25 0.86 -0.75 4.13 4.49 3k4pA1 VAL 176 HB 0.01 -0.03 0.14 -0.04 2.12 2.20 3k4pA1 VAL 176 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 3k4pA1 VAL 176 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.88 3k4pA1 ILE 177 H 0.05 0.75 0.16 -0.55 8.25 8.66 3k4pA1 ILE 177 HA 0.05 0.14 0.82 -0.75 4.18 4.44 3k4pA1 ILE 177 HB 0.07 -0.11 0.04 -0.04 1.89 1.85 3k4pA1 ILE 177 HG12 0.08 0.08 -0.10 -0.04 1.49 1.50 3k4pA1 ILE 177 HG13 0.08 0.05 -0.12 -0.04 1.21 1.17 3k4pA1 ILE 177 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 3k4pA1 ILE 177 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.88 3k4pA1 SER 178 H 0.05 0.17 0.15 -0.55 8.46 8.28 3k4pA1 SER 178 HA 0.05 0.02 0.41 -0.75 4.49 4.22 3k4pA1 SER 178 HB2 0.04 0.09 0.13 -0.04 3.95 4.18 3k4pA1 SER 178 HB3 0.05 0.03 0.11 -0.04 3.93 4.08 3k4pA1 GLU 179 H 0.06 0.15 0.25 -0.55 8.60 8.51 3k4pA1 GLU 179 HA 0.08 0.27 0.86 -0.75 4.29 4.75 3k4pA1 GLU 179 HB2 0.07 0.01 0.13 -0.04 2.09 2.26 3k4pA1 GLU 179 HB3 0.07 0.03 0.17 -0.04 1.99 2.21 3k4pA1 GLU 179 HG2 0.12 0.05 -0.04 -0.04 2.34 2.43 3k4pA1 GLU 179 HG3 0.10 -0.04 0.09 -0.04 2.34 2.44 3k4pA1 ALA 180 H 0.05 -0.02 -0.07 -0.55 8.40 7.82 3k4pA1 ALA 180 HA 0.05 0.07 0.44 -0.75 4.34 4.15 3k4pA1 ALA 180 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3k4pA1 SER 181 H 0.05 0.11 0.20 -0.55 8.46 8.27 3k4pA1 SER 181 HA 0.07 0.18 0.28 -0.75 4.49 4.27 3k4pA1 SER 181 HB2 0.05 0.07 0.08 -0.04 3.95 4.12 3k4pA1 SER 181 HB3 0.05 0.03 0.16 -0.04 3.93 4.13 3k4pA1 SER 182 H 0.06 -0.08 -0.53 -0.55 8.46 7.36 3k4pA1 SER 182 HA 0.09 0.27 0.83 -0.75 4.49 4.93 3k4pA1 SER 182 HB2 0.06 0.03 0.11 -0.04 3.95 4.11 3k4pA1 SER 182 HB3 0.05 -0.02 -0.02 -0.04 3.93 3.90 3k4pA1 SER 183 H 0.07 0.66 -0.27 -0.55 8.46 8.38 3k4pA1 SER 183 HA 0.06 0.04 0.62 -0.75 4.49 4.46 3k4pA1 SER 183 HB2 0.06 -0.19 -0.05 -0.04 3.95 3.73 3k4pA1 SER 183 HB3 0.07 0.19 -0.10 -0.04 3.93 4.05 3k4pA1 ASN 184 H 0.06 0.13 0.11 -0.55 8.53 8.29 3k4pA1 ASN 184 HA 0.08 0.02 0.63 -0.75 4.76 4.74 3k4pA1 ASN 184 HB2 0.02 -0.18 0.01 -0.04 2.88 2.69 3k4pA1 ASN 184 HB3 -0.02 0.16 -0.58 -0.04 2.79 2.32 3k4pA1 ASN 184 HD21 0.08 0.01 -0.00 -0.04 7.03 7.08 3k4pA1 ASN 184 HD22 0.07 -0.00 0.01 -0.04 7.74 7.77 3k4pA1 ASN 185 H 0.08 0.13 0.16 -0.55 8.53 8.35 3k4pA1 ASN 185 HA 0.05 0.09 0.82 -0.75 4.76 4.97 3k4pA1 ASN 185 HB2 0.08 0.29 -0.13 -0.04 2.88 3.07 3k4pA1 ASN 185 HB3 0.09 0.01 0.06 -0.04 2.79 2.91 3k4pA1 ASN 185 HD21 0.11 -0.15 -0.11 -0.04 7.03 6.83 3k4pA1 ASN 185 HD22 0.09 0.18 -0.17 -0.04 7.74 7.80 3k4pA1 THR 186 H 0.05 0.20 0.03 -0.55 8.28 8.01 3k4pA1 THR 186 HA 0.03 0.09 0.00 -0.75 4.39 3.76 3k4pA1 THR 186 HB 0.11 -0.07 -0.18 -0.04 4.32 4.14 3k4pA1 THR 186 HG23 -0.08 -0.00 -0.33 -0.04 1.22 0.77 3k4pA1 LEU 187 H 0.09 0.02 -0.37 -0.55 8.37 7.56 3k4pA1 LEU 187 HA -0.04 0.15 0.42 -0.75 4.35 4.13 3k4pA1 LEU 187 HB2 0.08 -0.03 -0.05 -0.04 1.64 1.60 3k4pA1 LEU 187 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 3k4pA1 LEU 187 HG 0.12 -0.08 -0.08 -0.04 1.64 1.56 3k4pA1 LEU 187 HD13 0.08 0.06 -0.14 -0.04 0.93 0.89 3k4pA1 LEU 187 HD23 0.15 0.03 -0.15 -0.04 0.89 0.87 3k4pA1 ASP 188 H 0.08 0.19 -0.47 -0.55 8.40 7.66 3k4pA1 ASP 188 HA 0.07 0.09 0.40 -0.75 4.63 4.45 3k4pA1 ASP 188 HB2 0.15 0.06 0.02 -0.04 2.71 2.90 3k4pA1 ASP 188 HB3 0.17 -0.06 -0.02 -0.04 2.70 2.75 3k4pA1 PRO 189 HA 0.14 0.06 0.44 -0.51 4.44 4.57 3k4pA1 PRO 189 HB2 0.27 -0.04 0.08 -0.04 2.28 2.54 3k4pA1 PRO 189 HB3 0.24 -0.07 0.14 -0.04 2.02 2.29 3k4pA1 PRO 189 HG2 0.13 0.25 0.23 -0.04 2.03 2.61 3k4pA1 PRO 189 HG3 0.08 -0.03 0.12 -0.04 2.03 2.16 3k4pA1 PRO 189 HD2 0.09 0.07 0.14 -0.04 3.68 3.94 3k4pA1 PRO 189 HD3 0.07 0.14 -0.04 -0.04 3.65 3.78 3k4pA1 GLY 190 H 0.18 0.16 0.25 -0.55 8.43 8.47 3k4pA1 GLY 190 HA2 0.16 0.21 0.94 -0.51 4.01 4.81 3k4pA1 GLY 190 HA3 0.12 0.09 0.35 -0.51 4.01 4.06 3k4pA1 THR 191 H 0.27 0.01 0.04 -0.55 8.28 8.05 3k4pA1 THR 191 HA 0.15 0.36 0.79 -0.75 4.39 4.94 3k4pA1 THR 191 HB 0.36 0.01 0.07 -0.04 4.32 4.72 3k4pA1 THR 191 HG23 0.18 0.04 -0.16 -0.04 1.22 1.23 3k4pA1 CYS 192 H 0.05 0.08 -0.14 -0.55 8.50 7.94 3k4pA1 CYS 192 HA -0.71 0.14 0.60 -0.75 4.58 3.86 3k4pA1 CYS 192 HB2 -0.82 0.02 0.06 -0.04 2.97 2.19 3k4pA1 CYS 192 HB3 -0.14 0.02 0.15 -0.04 2.97 2.96 3k4pA1 THR 193 H -0.27 0.38 0.24 -0.55 8.28 8.07 3k4pA1 THR 193 HA -0.05 0.02 0.21 -0.75 4.39 3.82 3k4pA1 THR 193 HB -0.10 0.16 0.20 -0.04 4.32 4.54 3k4pA1 THR 193 HG23 0.01 -0.01 0.01 -0.04 1.22 1.18 3k4pA1 VAL 194 H -0.29 0.44 0.01 -0.55 8.24 7.86 3k4pA1 VAL 194 HA -0.10 0.06 0.38 -0.75 4.13 3.72 3k4pA1 VAL 194 HB -0.20 -0.03 0.07 -0.04 2.12 1.93 3k4pA1 VAL 194 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 3k4pA1 VAL 194 HG23 -0.13 0.09 -0.17 -0.04 0.95 0.71 3k4pA1 PHE 195 H -0.07 0.15 -0.18 -0.55 8.34 7.69 3k4pA1 PHE 195 HA -0.13 -0.01 0.44 -0.75 4.62 4.17 3k4pA1 PHE 195 HB2 -0.17 -0.07 0.03 -0.04 3.15 2.91 3k4pA1 PHE 195 HB3 -0.18 0.08 0.11 -0.04 3.06 3.03 3k4pA1 PHE 195 HD2 -0.08 -0.08 -0.15 -0.04 7.28 6.93 3k4pA1 PHE 195 HE2 -0.08 0.08 0.00 -0.04 7.38 7.34 3k4pA1 PHE 195 HZ -0.67 -0.03 0.00 -0.04 7.32 6.59 3k4pA1 GLU 196 H -0.02 0.53 -0.12 -0.55 8.60 8.44 3k4pA1 GLU 196 HA -0.21 0.01 0.37 -0.75 4.29 3.70 3k4pA1 GLU 196 HB2 -0.03 0.09 0.01 -0.04 2.09 2.13 3k4pA1 GLU 196 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 3k4pA1 GLU 196 HG2 0.09 -0.06 -0.29 -0.04 2.34 2.05 3k4pA1 GLU 196 HG3 0.06 0.10 -0.10 -0.04 2.34 2.36 3k4pA1 ASP 197 H -0.14 0.28 -0.53 -0.55 8.40 7.46 3k4pA1 ASP 197 HA -0.10 0.04 0.49 -0.75 4.63 4.31 3k4pA1 ASP 197 HB2 -0.09 0.15 0.13 -0.04 2.71 2.86 3k4pA1 ASP 197 HB3 -0.07 -0.10 0.02 -0.04 2.70 2.50 3k4pA1 SER 198 H -0.24 0.27 -0.10 -0.55 8.46 7.84 3k4pA1 SER 198 HA -0.12 -0.07 0.37 -0.75 4.49 3.92 3k4pA1 SER 198 HB2 -0.18 0.02 0.19 -0.04 3.95 3.94 3k4pA1 SER 198 HB3 -0.42 0.22 0.16 -0.04 3.93 3.85 3k4pA1 GLU 199 H -0.09 0.07 0.22 -0.55 8.60 8.26 3k4pA1 GLU 199 HA -0.08 0.20 0.88 -0.75 4.29 4.53 3k4pA1 GLU 199 HB2 -0.05 -0.01 0.08 -0.04 2.09 2.07 3k4pA1 GLU 199 HB3 -0.05 -0.09 0.19 -0.04 1.99 2.00 3k4pA1 GLU 199 HG2 -0.06 0.06 -0.04 -0.04 2.34 2.26 3k4pA1 GLU 199 HG3 -0.07 0.24 -0.17 -0.04 2.34 2.30 3k4pA1 LEU 200 H -0.08 0.15 0.09 -0.55 8.37 7.98 3k4pA1 LEU 200 HA -0.06 0.05 0.44 -0.75 4.35 4.03 3k4pA1 LEU 200 HB2 -0.05 -0.01 0.18 -0.04 1.64 1.72 3k4pA1 LEU 200 HB3 -0.04 0.09 0.16 -0.04 1.64 1.81 3k4pA1 LEU 200 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 3k4pA1 LEU 200 HD13 -0.11 -0.02 0.07 -0.04 0.93 0.82 3k4pA1 LEU 200 HD23 0.03 0.05 0.13 -0.04 0.89 1.05 3k4pA1 ALA 201 H -0.05 0.19 -0.19 -0.55 8.40 7.80 3k4pA1 ALA 201 HA 0.04 0.07 0.26 -0.75 4.34 3.97 3k4pA1 ALA 201 HB3 0.00 0.03 -0.06 -0.04 1.41 1.35 3k4pA1 ASP 202 H -0.02 0.17 -0.20 -0.55 8.40 7.80 3k4pA1 ASP 202 HA 0.01 -0.01 0.44 -0.75 4.63 4.32 3k4pA1 ASP 202 HB2 -0.02 0.23 0.14 -0.04 2.71 3.01 3k4pA1 ASP 202 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 3k4pA1 THR 203 H -0.03 0.43 -0.20 -0.55 8.28 7.93 3k4pA1 THR 203 HA -0.02 -0.01 0.40 -0.75 4.39 4.00 3k4pA1 THR 203 HB -0.06 0.13 0.22 -0.04 4.32 4.56 3k4pA1 THR 203 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.12 3k4pA1 VAL 204 H -0.06 0.56 -0.02 -0.55 8.24 8.17 3k4pA1 VAL 204 HA -0.04 -0.01 0.33 -0.75 4.13 3.65 3k4pA1 VAL 204 HB -0.01 0.09 0.04 -0.04 2.12 2.19 3k4pA1 VAL 204 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 3k4pA1 VAL 204 HG23 -0.38 0.07 0.03 -0.04 0.95 0.63 3k4pA1 GLU 205 H 0.03 0.57 -0.22 -0.55 8.60 8.43 3k4pA1 GLU 205 HA 0.12 -0.00 0.37 -0.75 4.29 4.03 3k4pA1 GLU 205 HB2 0.06 0.01 0.04 -0.04 2.09 2.16 3k4pA1 GLU 205 HB3 0.04 0.06 0.17 -0.04 1.99 2.23 3k4pA1 GLU 205 HG2 0.06 -0.02 -0.23 -0.04 2.34 2.11 3k4pA1 GLU 205 HG3 0.10 -0.03 -0.00 -0.04 2.34 2.37 3k4pA1 ALA 206 H 0.03 0.72 0.03 -0.55 8.40 8.62 3k4pA1 ALA 206 HA 0.01 -0.07 0.46 -0.75 4.34 3.99 3k4pA1 ALA 206 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 3k4pA1 ASN 207 H 0.03 0.76 0.05 -0.55 8.53 8.82 3k4pA1 ASN 207 HA 0.02 -0.02 0.40 -0.75 4.76 4.41 3k4pA1 ASN 207 HB2 0.03 0.06 0.12 -0.04 2.88 3.05 3k4pA1 ASN 207 HB3 0.05 -0.01 0.03 -0.04 2.79 2.81 3k4pA1 ASN 207 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.93 3k4pA1 ASN 207 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 3k4pA1 PHE 208 H 0.21 0.67 -0.10 -0.55 8.34 8.58 3k4pA1 PHE 208 HA 0.10 0.11 0.46 -0.75 4.62 4.53 3k4pA1 PHE 208 HB2 0.10 0.18 0.13 -0.04 3.15 3.52 3k4pA1 PHE 208 HB3 0.11 0.03 0.11 -0.04 3.06 3.26 3k4pA1 PHE 208 HD2 0.20 0.08 -0.19 -0.04 7.28 7.33 3k4pA1 PHE 208 HE2 -0.03 -0.01 -0.28 -0.04 7.38 7.02 3k4pA1 PHE 208 HZ -0.08 -0.09 -0.10 -0.04 7.32 7.01 3k4pA1 THR 209 H 0.12 0.61 -0.09 -0.55 8.28 8.36 3k4pA1 THR 209 HA -0.16 0.02 0.60 -0.75 4.39 4.09 3k4pA1 THR 209 HB -0.20 -0.17 0.10 -0.04 4.32 4.01 3k4pA1 THR 209 HG23 0.08 0.06 0.05 -0.04 1.22 1.38 3k4pA1 ALA 210 H -0.05 0.53 -0.31 -0.55 8.40 8.03 3k4pA1 ALA 210 HA -0.11 -0.04 0.58 -0.75 4.34 4.01 3k4pA1 ALA 210 HB3 -0.04 0.05 0.14 -0.04 1.41 1.52 3k4pA1 THR 211 H -0.14 0.33 -0.38 -0.55 8.28 7.54 3k4pA1 THR 211 HA -0.05 0.13 0.70 -0.75 4.39 4.42 3k4pA1 THR 211 HB -0.05 -0.04 0.18 -0.04 4.32 4.37 3k4pA1 THR 211 HG23 0.00 0.04 0.09 -0.04 1.22 1.32 3k4pA1 PHE 212 H -0.24 0.12 -0.24 -0.55 8.34 7.43 3k4pA1 PHE 212 HA -0.11 0.17 0.90 -0.75 4.62 4.83 3k4pA1 PHE 212 HB2 -0.11 -0.05 0.07 -0.04 3.15 3.01 3k4pA1 PHE 212 HB3 -0.30 0.07 -0.29 -0.04 3.06 2.50 3k4pA1 PHE 212 HD2 -0.43 0.10 -0.07 -0.04 7.28 6.83 3k4pA1 PHE 212 HE2 0.01 0.02 -0.10 -0.04 7.38 7.27 3k4pA1 PHE 212 HZ 0.11 -0.01 -0.12 -0.04 7.32 7.26 3k4pA1 VAL 213 H -0.82 0.41 0.24 -0.55 8.24 7.52 3k4pA1 VAL 213 HA -0.43 0.06 0.70 -0.75 4.13 3.71 3k4pA1 VAL 213 HB -0.40 0.20 0.21 -0.04 2.12 2.10 3k4pA1 VAL 213 HG13 -0.19 -0.01 0.03 -0.04 0.97 0.76 3k4pA1 VAL 213 HG23 -0.99 0.00 0.08 -0.04 0.95 0.00 3k4pA1 PRO 214 HA -0.08 0.01 0.41 -0.51 4.44 4.27 3k4pA1 PRO 214 HB2 -0.05 0.06 -0.01 -0.04 2.28 2.23 3k4pA1 PRO 214 HB3 -0.05 0.04 0.06 -0.04 2.02 2.02 3k4pA1 PRO 214 HG2 -0.08 0.28 0.09 -0.04 2.03 2.28 3k4pA1 PRO 214 HG3 -0.09 -0.03 0.10 -0.04 2.03 1.97 3k4pA1 PRO 214 HD2 -0.16 0.09 -0.17 -0.04 3.68 3.39 3k4pA1 PRO 214 HD3 -0.21 0.25 0.24 -0.04 3.65 3.88 3k4pA1 SER 215 H -0.04 0.25 -0.28 -0.55 8.46 7.85 3k4pA1 SER 215 HA -0.01 0.06 0.46 -0.75 4.49 4.25 3k4pA1 SER 215 HB2 0.03 0.08 -0.06 -0.04 3.95 3.95 3k4pA1 SER 215 HB3 0.01 -0.01 0.07 -0.04 3.93 3.97 3k4pA1 ILE 216 H -0.02 0.37 -0.35 -0.55 8.25 7.69 3k4pA1 ILE 216 HA 0.06 0.08 0.55 -0.75 4.18 4.12 3k4pA1 ILE 216 HB 0.01 0.10 0.20 -0.04 1.89 2.16 3k4pA1 ILE 216 HG12 0.12 -0.05 0.04 -0.04 1.49 1.55 3k4pA1 ILE 216 HG13 0.06 0.03 0.06 -0.04 1.21 1.32 3k4pA1 ILE 216 HG23 0.25 0.00 -0.06 -0.04 0.93 1.07 3k4pA1 ILE 216 HD13 0.06 -0.03 0.01 -0.04 0.88 0.89 3k4pA1 ARG 217 H -0.02 0.56 0.10 -0.55 8.46 8.54 3k4pA1 ARG 217 HA 0.01 0.01 0.39 -0.75 4.34 3.99 3k4pA1 ARG 217 HB2 -0.04 -0.05 -0.01 -0.04 1.90 1.75 3k4pA1 ARG 217 HB3 -0.04 0.12 0.11 -0.04 1.80 1.95 3k4pA1 ARG 217 HG2 -0.02 -0.00 -0.17 -0.04 1.67 1.43 3k4pA1 ARG 217 HG3 -0.02 -0.08 -0.17 -0.04 1.67 1.35 3k4pA1 ARG 217 HD2 -0.03 0.05 0.03 -0.04 3.22 3.23 3k4pA1 ARG 217 HD3 -0.04 -0.13 -0.05 -0.04 3.22 2.96 3k4pA1 GLN 218 H -0.01 0.52 -0.24 -0.55 8.47 8.19 3k4pA1 GLN 218 HA -0.02 0.03 0.33 -0.75 4.36 3.95 3k4pA1 GLN 218 HB2 -0.02 0.13 0.15 -0.04 2.15 2.37 3k4pA1 GLN 218 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 3k4pA1 GLN 218 HG2 -0.01 0.00 -0.05 -0.04 2.40 2.29 3k4pA1 GLN 218 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 3k4pA1 GLN 218 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 3k4pA1 GLN 218 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62 3k4pA1 ARG 219 H 0.01 0.37 -0.18 -0.55 8.46 8.11 3k4pA1 ARG 219 HA -0.00 -0.01 0.33 -0.75 4.34 3.91 3k4pA1 ARG 219 HB2 0.02 0.07 0.21 -0.04 1.90 2.16 3k4pA1 ARG 219 HB3 0.04 0.09 0.20 -0.04 1.80 2.09 3k4pA1 ARG 219 HG2 0.06 -0.01 -0.10 -0.04 1.67 1.58 3k4pA1 ARG 219 HG3 0.03 -0.04 0.07 -0.04 1.67 1.68 3k4pA1 ARG 219 HD2 0.05 -0.03 0.00 -0.04 3.22 3.20 3k4pA1 ARG 219 HD3 0.04 -0.03 0.04 -0.04 3.22 3.22 3k4pA1 LEU 220 H 0.02 0.73 -0.10 -0.55 8.37 8.47 3k4pA1 LEU 220 HA 0.01 0.01 0.43 -0.75 4.35 4.04 3k4pA1 LEU 220 HB2 0.03 0.04 0.06 -0.04 1.64 1.74 3k4pA1 LEU 220 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.57 3k4pA1 LEU 220 HG 0.08 0.13 -0.02 -0.04 1.64 1.79 3k4pA1 LEU 220 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.93 3k4pA1 LEU 220 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 3k4pA1 GLU 221 H -0.03 0.62 -0.12 -0.55 8.60 8.53 3k4pA1 GLU 221 HA -0.07 0.10 0.56 -0.75 4.29 4.12 3k4pA1 GLU 221 HB2 -0.04 0.08 0.17 -0.04 2.09 2.27 3k4pA1 GLU 221 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.93 3k4pA1 GLU 221 HG2 -0.03 0.22 0.03 -0.04 2.34 2.52 3k4pA1 GLU 221 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 3k4pA1 ASN 222 H -0.05 0.55 -0.11 -0.55 8.53 8.38 3k4pA1 ASN 222 HA -0.06 -0.01 0.40 -0.75 4.76 4.33 3k4pA1 ASN 222 HB2 -0.03 0.12 0.15 -0.04 2.88 3.08 3k4pA1 ASN 222 HB3 -0.04 -0.01 -0.01 -0.04 2.79 2.68 3k4pA1 ASN 222 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.88 3k4pA1 ASN 222 HD22 -0.03 0.08 -0.04 -0.04 7.74 7.72 3k4pA1 ASP 223 H -0.14 0.43 -0.13 -0.55 8.40 8.01 3k4pA1 ASP 223 HA -0.18 0.02 0.45 -0.75 4.63 4.17 3k4pA1 ASP 223 HB2 -0.51 0.07 0.09 -0.04 2.71 2.32 3k4pA1 ASP 223 HB3 -0.67 -0.07 0.06 -0.04 2.70 1.98 3k4pA1 LEU 224 H -0.27 0.40 -0.31 -0.55 8.37 7.65 3k4pA1 LEU 224 HA -0.39 0.20 0.96 -0.75 4.35 4.36 3k4pA1 LEU 224 HB2 -0.21 0.17 0.23 -0.04 1.64 1.78 3k4pA1 LEU 224 HB3 -0.26 -0.06 0.10 -0.04 1.64 1.38 3k4pA1 LEU 224 HG -0.78 -0.03 -0.17 -0.04 1.64 0.62 3k4pA1 LEU 224 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 3k4pA1 LEU 224 HD23 -0.23 0.02 -0.04 -0.04 0.89 0.60 3k4pA1 SER 225 H -0.22 0.18 -0.08 -0.55 8.46 7.80 3k4pA1 SER 225 HA -0.11 0.14 0.41 -0.75 4.49 4.17 3k4pA1 SER 225 HB2 -0.14 -0.11 0.17 -0.04 3.95 3.83 3k4pA1 SER 225 HB3 -0.09 0.01 -0.01 -0.04 3.93 3.80 3k4pA1 GLY 226 H -0.08 0.17 0.21 -0.55 8.43 8.19 3k4pA1 GLY 226 HA2 -0.05 -0.06 0.34 -0.51 4.01 3.72 3k4pA1 GLY 226 HA3 -0.07 0.37 0.83 -0.51 4.01 4.62 3k4pA1 VAL 227 H -0.09 0.40 0.11 -0.55 8.24 8.12 3k4pA1 VAL 227 HA -0.03 0.10 0.59 -0.75 4.13 4.04 3k4pA1 VAL 227 HB -0.09 0.38 0.18 -0.04 2.12 2.55 3k4pA1 VAL 227 HG13 -0.02 -0.05 -0.29 -0.04 0.97 0.57 3k4pA1 VAL 227 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.77 3k4pA1 THR 228 H -0.01 0.24 0.16 -0.55 8.28 8.12 3k4pA1 THR 228 HA -0.02 0.17 0.87 -0.75 4.39 4.66 3k4pA1 THR 228 HB -0.02 -0.00 0.06 -0.04 4.32 4.32 3k4pA1 THR 228 HG23 -0.02 0.04 -0.24 -0.04 1.22 0.96 3k4pA1 LEU 229 H -0.02 0.23 0.10 -0.55 8.37 8.14 3k4pA1 LEU 229 HA -0.00 0.16 0.87 -0.75 4.35 4.63 3k4pA1 LEU 229 HB2 -0.01 0.03 -0.02 -0.04 1.64 1.60 3k4pA1 LEU 229 HB3 -0.00 -0.01 -0.12 -0.04 1.64 1.46 3k4pA1 LEU 229 HG 0.01 0.01 -0.42 -0.04 1.64 1.19 3k4pA1 LEU 229 HD13 0.04 0.02 -0.17 -0.04 0.93 0.78 3k4pA1 LEU 229 HD23 0.05 0.01 -0.11 -0.04 0.89 0.79 3k4pA1 THR 230 H -0.03 0.14 0.16 -0.55 8.28 8.01 3k4pA1 THR 230 HA -0.04 0.28 0.91 -0.75 4.39 4.78 3k4pA1 THR 230 HB -0.06 -0.00 0.13 -0.04 4.32 4.36 3k4pA1 THR 230 HG23 -0.02 0.06 0.02 -0.04 1.22 1.24 3k4pA1 ASP 231 H -0.07 0.26 0.12 -0.55 8.40 8.16 3k4pA1 ASP 231 HA -0.10 0.09 0.34 -0.75 4.63 4.20 3k4pA1 ASP 231 HB2 -0.09 -0.00 0.10 -0.04 2.71 2.68 3k4pA1 ASP 231 HB3 -0.14 0.06 0.02 -0.04 2.70 2.60 3k4pA1 THR 232 H -0.13 0.08 -0.33 -0.55 8.28 7.35 3k4pA1 THR 232 HA -0.20 0.10 0.25 -0.75 4.39 3.79 3k4pA1 THR 232 HB -0.20 -0.01 0.06 -0.04 4.32 4.13 3k4pA1 THR 232 HG23 -0.40 0.02 -0.06 -0.04 1.22 0.73 3k4pA1 GLU 233 H -0.19 0.10 -0.21 -0.55 8.60 7.75 3k4pA1 GLU 233 HA -0.33 0.03 0.33 -0.75 4.29 3.56 3k4pA1 GLU 233 HB2 -0.04 0.04 0.19 -0.04 2.09 2.24 3k4pA1 GLU 233 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 3k4pA1 GLU 233 HG2 0.10 0.05 0.04 -0.04 2.34 2.48 3k4pA1 GLU 233 HG3 -0.10 -0.11 0.03 -0.04 2.34 2.12 3k4pA1 VAL 234 H -0.08 0.34 -0.37 -0.55 8.24 7.58 3k4pA1 VAL 234 HA 0.09 0.05 0.30 -0.75 4.13 3.82 3k4pA1 VAL 234 HB -0.07 0.15 0.13 -0.04 2.12 2.29 3k4pA1 VAL 234 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 3k4pA1 VAL 234 HG23 0.01 0.02 -0.11 -0.04 0.95 0.82 3k4pA1 THR 235 H -0.09 0.45 -0.10 -0.55 8.28 8.00 3k4pA1 THR 235 HA 0.05 0.03 0.45 -0.75 4.39 4.16 3k4pA1 THR 235 HB 0.25 -0.04 0.09 -0.04 4.32 4.57 3k4pA1 THR 235 HG23 -0.00 0.05 0.04 -0.04 1.22 1.26 3k4pA1 TYR 236 H -0.01 0.42 -0.27 -0.55 8.29 7.87 3k4pA1 TYR 236 HA 0.22 -0.03 0.50 -0.75 4.56 4.50 3k4pA1 TYR 236 HB2 0.13 0.19 0.16 -0.04 3.06 3.50 3k4pA1 TYR 236 HB3 0.30 -0.05 0.00 -0.04 2.98 3.20 3k4pA1 TYR 236 HD2 0.19 -0.01 -0.10 -0.04 7.15 7.20 3k4pA1 TYR 236 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.80 3k4pA1 LEU 237 H 0.16 0.49 -0.02 -0.55 8.37 8.46 3k4pA1 LEU 237 HA -0.11 -0.02 0.48 -0.75 4.35 3.95 3k4pA1 LEU 237 HB2 0.39 0.12 0.06 -0.04 1.64 2.17 3k4pA1 LEU 237 HB3 0.45 -0.01 0.00 -0.04 1.64 2.04 3k4pA1 LEU 237 HG 0.18 0.04 0.04 -0.04 1.64 1.85 3k4pA1 LEU 237 HD13 0.22 0.00 -0.06 -0.04 0.93 1.04 3k4pA1 LEU 237 HD23 0.23 -0.01 -0.04 -0.04 0.89 1.03 3k4pA1 MET 238 H -0.06 0.38 -0.39 -0.55 8.47 7.85 3k4pA1 MET 238 HA -0.27 0.09 0.59 -0.75 4.52 4.18 3k4pA1 MET 238 HB2 -0.17 0.09 0.16 -0.04 2.15 2.19 3k4pA1 MET 238 HB3 -0.87 -0.04 -0.00 -0.04 2.03 1.07 3k4pA1 MET 238 HG2 -2.69 -0.00 -0.08 -0.04 2.63 -0.18 3k4pA1 MET 238 HG3 -0.84 0.19 -0.04 -0.04 2.56 1.83 3k4pA1 MET 238 HE3 -1.15 0.03 -0.12 -0.04 2.10 0.82 3k4pA1 ASP 239 H 0.10 0.79 0.09 -0.55 8.40 8.84 3k4pA1 ASP 239 HA 0.16 -0.01 0.42 -0.75 4.63 4.45 3k4pA1 ASP 239 HB2 0.08 0.15 0.27 -0.04 2.71 3.18 3k4pA1 ASP 239 HB3 0.19 -0.10 0.03 -0.04 2.70 2.78 3k4pA1 MET 240 H -0.32 0.58 -0.26 -0.55 8.47 7.93 3k4pA1 MET 240 HA -0.29 -0.07 0.30 -0.75 4.52 3.70 3k4pA1 MET 240 HB2 -0.99 0.19 0.06 -0.04 2.15 1.37 3k4pA1 MET 240 HB3 -1.48 -0.08 -0.02 -0.04 2.03 0.40 3k4pA1 MET 240 HG2 -0.80 0.14 -0.01 -0.04 2.63 1.92 3k4pA1 MET 240 HG3 -0.70 0.02 -0.04 -0.04 2.56 1.80 3k4pA1 MET 240 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 3k4pA1 CYS 241 H -0.13 0.52 -0.48 -0.55 8.50 7.86 3k4pA1 CYS 241 HA -0.00 -0.10 0.43 -0.75 4.58 4.16 3k4pA1 CYS 241 HB2 0.38 -0.06 -0.27 -0.04 2.97 2.98 3k4pA1 CYS 241 HB3 0.19 0.32 0.05 -0.04 2.97 3.49 3k4pA1 SER 242 H -0.75 0.41 -0.14 -0.55 8.46 7.42 3k4pA1 SER 242 HA -2.23 0.09 0.59 -0.75 4.49 2.19 3k4pA1 SER 242 HB2 -1.11 -0.01 0.11 -0.04 3.95 2.90 3k4pA1 SER 242 HB3 -0.87 0.02 0.21 -0.04 3.93 3.25 3k4pA1 PHE 243 H -0.36 0.36 -0.00 -0.55 8.34 7.79 3k4pA1 PHE 243 HA -0.11 0.06 0.20 -0.75 4.62 4.01 3k4pA1 PHE 243 HB2 -0.21 0.01 0.07 -0.04 3.15 2.98 3k4pA1 PHE 243 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 3k4pA1 PHE 243 HD2 -0.15 0.05 -0.09 -0.04 7.28 7.05 3k4pA1 PHE 243 HE2 -0.18 0.11 -0.09 -0.04 7.38 7.18 3k4pA1 PHE 243 HZ -0.23 -0.04 -0.05 -0.04 7.32 6.96 3k4pA1 ASP 244 H -0.04 0.72 -0.10 -0.55 8.40 8.44 3k4pA1 ASP 244 HA 0.11 0.01 0.50 -0.75 4.63 4.50 3k4pA1 ASP 244 HB2 0.21 -0.01 0.10 -0.04 2.71 2.97 3k4pA1 ASP 244 HB3 0.20 0.01 0.05 -0.04 2.70 2.91 3k4pA1 THR 245 H -0.15 0.35 -0.47 -0.55 8.28 7.47 3k4pA1 THR 245 HA 0.00 0.09 0.70 -0.75 4.39 4.43 3k4pA1 THR 245 HB -0.11 0.19 0.31 -0.04 4.32 4.67 3k4pA1 THR 245 HG23 0.22 0.03 0.02 -0.04 1.22 1.45 3k4pA1 ILE 246 H -0.14 0.58 0.08 -0.55 8.25 8.22 3k4pA1 ILE 246 HA -0.28 0.11 0.21 -0.75 4.18 3.46 3k4pA1 ILE 246 HB -0.63 -0.08 0.12 -0.04 1.89 1.26 3k4pA1 ILE 246 HG12 -0.16 0.22 -0.06 -0.04 1.49 1.45 3k4pA1 ILE 246 HG13 -0.11 -0.09 -0.19 -0.04 1.21 0.79 3k4pA1 ILE 246 HG23 -0.20 0.04 0.04 -0.04 0.93 0.77 3k4pA1 ILE 246 HD13 0.19 -0.01 -0.02 -0.04 0.88 1.00 3k4pA1 SER 247 H -0.01 0.24 -0.58 -0.55 8.46 7.55 3k4pA1 SER 247 HA -0.01 0.06 0.82 -0.75 4.49 4.60 3k4pA1 SER 247 HB2 0.11 0.15 0.06 -0.04 3.95 4.23 3k4pA1 SER 247 HB3 0.24 -0.14 0.07 -0.04 3.93 4.05 3k4pA1 THR 248 H 0.02 0.33 -0.08 -0.55 8.28 8.00 3k4pA1 THR 248 HA 0.06 0.29 1.09 -0.75 4.39 5.08 3k4pA1 THR 248 HB 0.04 0.06 0.05 -0.04 4.32 4.43 3k4pA1 THR 248 HG23 0.04 0.03 0.04 -0.04 1.22 1.28 3k4pA1 SER 249 H 0.04 0.18 0.16 -0.55 8.46 8.30 3k4pA1 SER 249 HA 0.06 0.09 0.52 -0.75 4.49 4.40 3k4pA1 SER 249 HB2 0.04 0.04 0.16 -0.04 3.95 4.15 3k4pA1 SER 249 HB3 0.03 -0.03 0.14 -0.04 3.93 4.04 3k4pA1 THR 250 H 0.04 0.10 -0.24 -0.55 8.28 7.63 3k4pA1 THR 250 HA 0.06 0.08 0.12 -0.75 4.39 3.90 3k4pA1 THR 250 HB 0.06 -0.00 0.18 -0.04 4.32 4.51 3k4pA1 THR 250 HG23 0.04 0.00 -0.01 -0.04 1.22 1.20 3k4pA1 VAL 251 H 0.05 0.35 -0.77 -0.55 8.24 7.32 3k4pA1 VAL 251 HA 0.04 0.15 0.15 -0.75 4.13 3.72 3k4pA1 VAL 251 HB -0.12 0.11 0.04 -0.04 2.12 2.11 3k4pA1 VAL 251 HG13 0.13 0.01 -0.00 -0.04 0.97 1.07 3k4pA1 VAL 251 HG23 -0.73 -0.03 -0.08 -0.04 0.95 0.07 3k4pA1 ASP 252 H 0.12 0.11 -0.30 -0.55 8.40 7.78 3k4pA1 ASP 252 HA 0.09 0.11 0.50 -0.75 4.63 4.58 3k4pA1 ASP 252 HB2 0.08 0.01 0.05 -0.04 2.71 2.81 3k4pA1 ASP 252 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 3k4pA1 THR 253 H 0.14 0.27 -0.16 -0.55 8.28 7.99 3k4pA1 THR 253 HA 0.11 0.18 0.66 -0.75 4.39 4.59 3k4pA1 THR 253 HB 0.08 -0.00 -0.05 -0.04 4.32 4.31 3k4pA1 THR 253 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 3k4pA1 LYS 254 H 0.16 0.49 0.13 -0.55 8.42 8.65 3k4pA1 LYS 254 HA 0.05 0.14 0.95 -0.75 4.32 4.70 3k4pA1 LYS 254 HB2 0.01 -0.07 0.01 -0.04 1.87 1.77 3k4pA1 LYS 254 HB3 -0.07 0.12 -0.09 -0.04 1.79 1.72 3k4pA1 LYS 254 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 3k4pA1 LYS 254 HG3 0.05 -0.08 -0.30 -0.04 1.46 1.08 3k4pA1 LYS 254 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 3k4pA1 LYS 254 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3k4pA1 LYS 254 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.87 3k4pA1 LYS 254 HE3 0.01 0.00 -0.03 -0.04 2.99 2.92 3k4pA1 LEU 255 H -0.74 0.10 0.06 -0.55 8.37 7.25 3k4pA1 LEU 255 HA -0.33 0.11 0.67 -0.75 4.35 4.05 3k4pA1 LEU 255 HB2 -1.60 -0.02 0.07 -0.04 1.64 0.05 3k4pA1 LEU 255 HB3 -0.48 -0.00 0.06 -0.04 1.64 1.17 3k4pA1 LEU 255 HG -0.09 0.06 -0.07 -0.04 1.64 1.50 3k4pA1 LEU 255 HD13 0.12 -0.01 0.04 -0.04 0.93 1.04 3k4pA1 LEU 255 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.66 3k4pA1 SER 256 H -0.04 0.14 0.11 -0.55 8.46 8.12 3k4pA1 SER 256 HA -0.08 0.16 0.24 -0.75 4.49 4.05 3k4pA1 SER 256 HB2 -0.00 0.07 -0.18 -0.04 3.95 3.80 3k4pA1 SER 256 HB3 0.02 -0.01 0.11 -0.04 3.93 4.00 3k4pA1 PRO 257 HA -0.35 0.13 0.48 -0.51 4.44 4.19 3k4pA1 PRO 257 HB2 -2.71 0.03 -0.05 -0.04 2.28 -0.48 3k4pA1 PRO 257 HB3 -0.92 0.04 0.08 -0.04 2.02 1.19 3k4pA1 PRO 257 HG2 -0.59 0.04 0.04 -0.04 2.03 1.48 3k4pA1 PRO 257 HG3 -0.35 0.08 0.06 -0.04 2.03 1.77 3k4pA1 PRO 257 HD2 -0.28 0.05 0.15 -0.04 3.68 3.56 3k4pA1 PRO 257 HD3 -0.18 0.19 0.14 -0.04 3.65 3.77 3k4pA1 PHE 258 H -0.30 0.12 -0.25 -0.55 8.34 7.35 3k4pA1 PHE 258 HA 0.18 0.09 0.33 -0.75 4.62 4.47 3k4pA1 PHE 258 HB2 -0.02 -0.05 -0.16 -0.04 3.15 2.88 3k4pA1 PHE 258 HB3 0.18 0.15 -0.16 -0.04 3.06 3.19 3k4pA1 PHE 258 HD2 0.06 0.02 -0.05 -0.04 7.28 7.26 3k4pA1 PHE 258 HE2 -0.28 0.01 -0.04 -0.04 7.38 7.02 3k4pA1 PHE 258 HZ -0.41 0.04 -0.06 -0.04 7.32 6.85 3k4pA1 CYS 259 H 0.15 0.29 -0.49 -0.55 8.50 7.91 3k4pA1 CYS 259 HA 0.82 0.05 0.31 -0.75 4.58 5.01 3k4pA1 CYS 259 HB2 0.12 0.12 -0.05 -0.04 2.97 3.11 3k4pA1 CYS 259 HB3 0.20 -0.03 -0.00 -0.04 2.97 3.10 3k4pA1 ASP 260 H 0.07 0.38 -0.32 -0.55 8.40 7.98 3k4pA1 ASP 260 HA 0.15 0.10 0.39 -0.75 4.63 4.52 3k4pA1 ASP 260 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 3k4pA1 ASP 260 HB3 -0.04 0.11 0.08 -0.04 2.70 2.80 3k4pA1 LEU 261 H -0.00 0.30 -0.41 -0.55 8.37 7.72 3k4pA1 LEU 261 HA -0.32 0.02 0.41 -0.75 4.35 3.71 3k4pA1 LEU 261 HB2 -0.86 0.10 -0.03 -0.04 1.64 0.82 3k4pA1 LEU 261 HB3 -0.54 -0.07 0.07 -0.04 1.64 1.06 3k4pA1 LEU 261 HG 0.02 0.06 0.01 -0.04 1.64 1.69 3k4pA1 LEU 261 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.02 3k4pA1 LEU 261 HD23 -0.48 0.01 -0.16 -0.04 0.89 0.22 3k4pA1 PHE 262 H 0.14 0.40 -0.46 -0.55 8.34 7.86 3k4pA1 PHE 262 HA -0.08 0.09 0.82 -0.75 4.62 4.69 3k4pA1 PHE 262 HB2 -0.67 0.09 -0.04 -0.04 3.15 2.48 3k4pA1 PHE 262 HB3 -0.60 -0.11 0.00 -0.04 3.06 2.31 3k4pA1 PHE 262 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 3k4pA1 PHE 262 HE2 0.06 0.06 -0.21 -0.04 7.38 7.24 3k4pA1 PHE 262 HZ 0.05 -0.07 -0.22 -0.04 7.32 7.04 3k4pA1 THR 263 H 0.07 0.05 0.13 -0.55 8.28 7.97 3k4pA1 THR 263 HA 0.18 0.28 0.68 -0.75 4.39 4.78 3k4pA1 THR 263 HB 0.12 -0.04 0.15 -0.04 4.32 4.52 3k4pA1 THR 263 HG23 0.07 0.06 0.00 -0.04 1.22 1.31 3k4pA1 HIS 264 H 0.29 0.21 0.17 -0.55 8.41 8.53 3k4pA1 HIS 264 HA 0.37 0.18 0.40 -0.75 4.63 4.83 3k4pA1 HIS 264 HB2 0.13 0.07 0.16 -0.04 3.26 3.58 3k4pA1 HIS 264 HB3 0.11 -0.06 0.18 -0.04 3.20 3.37 3k4pA1 HIS 264 HD2 0.06 -0.02 -0.04 -0.04 6.97 6.92 3k4pA1 HIS 264 HE1 0.02 0.10 0.08 -0.04 7.75 7.91 3k4pA1 ASP 265 H 0.15 0.11 -0.08 -0.55 8.40 8.03 3k4pA1 ASP 265 HA -0.04 0.08 0.30 -0.75 4.63 4.22 3k4pA1 ASP 265 HB2 0.06 0.05 0.09 -0.04 2.71 2.88 3k4pA1 ASP 265 HB3 0.06 -0.03 0.09 -0.04 2.70 2.79 3k4pA1 GLU 266 H 0.03 0.00 -0.30 -0.55 8.60 7.79 3k4pA1 GLU 266 HA -0.01 0.05 0.57 -0.75 4.29 4.14 3k4pA1 GLU 266 HB2 -0.06 -0.03 0.16 -0.04 2.09 2.13 3k4pA1 GLU 266 HB3 -0.16 0.05 0.00 -0.04 1.99 1.84 3k4pA1 GLU 266 HG2 0.12 0.07 0.05 -0.04 2.34 2.54 3k4pA1 GLU 266 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 3k4pA1 TRP 267 H 0.03 0.63 -0.09 -0.55 7.97 7.99 3k4pA1 TRP 267 HA 0.13 -0.00 0.59 -0.75 4.62 4.58 3k4pA1 TRP 267 HB2 -0.00 0.13 0.24 -0.04 3.23 3.56 3k4pA1 TRP 267 HB3 0.06 -0.01 0.08 -0.04 3.23 3.32 3k4pA1 TRP 267 HD1 0.17 -0.09 -0.34 -0.04 7.22 6.92 3k4pA1 TRP 267 HE1 0.26 0.40 0.00 -0.04 10.20 10.83 3k4pA1 TRP 267 HE3 0.16 -0.00 0.05 -0.04 7.59 7.76 3k4pA1 TRP 267 HZ2 0.30 0.01 -0.01 -0.04 7.44 7.69 3k4pA1 TRP 267 HZ3 -1.06 -0.03 -0.08 -0.04 7.13 5.91 3k4pA1 TRP 267 HH2 -0.32 0.15 0.05 -0.04 7.19 7.03 3k4pA1 ILE 268 H 0.01 0.43 -0.07 -0.55 8.25 8.07 3k4pA1 ILE 268 HA 0.04 0.01 0.37 -0.75 4.18 3.85 3k4pA1 ILE 268 HB -0.07 0.17 0.21 -0.04 1.89 2.16 3k4pA1 ILE 268 HG12 -0.10 -0.02 0.02 -0.04 1.49 1.36 3k4pA1 ILE 268 HG13 -0.37 0.09 -0.01 -0.04 1.21 0.89 3k4pA1 ILE 268 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 3k4pA1 ILE 268 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.73 3k4pA1 ASN 269 H -0.09 0.46 -0.14 -0.55 8.53 8.21 3k4pA1 ASN 269 HA -0.04 -0.00 0.48 -0.75 4.76 4.45 3k4pA1 ASN 269 HB2 -0.73 0.13 0.14 -0.04 2.88 2.37 3k4pA1 ASN 269 HB3 -1.91 -0.03 -0.04 -0.04 2.79 0.77 3k4pA1 ASN 269 HD21 -0.08 -0.04 -0.03 -0.04 7.03 6.83 3k4pA1 ASN 269 HD22 -0.14 0.00 0.01 -0.04 7.74 7.57 3k4pA1 TYR 270 H 0.09 0.53 -0.10 -0.55 8.29 8.27 3k4pA1 TYR 270 HA 0.22 -0.06 0.37 -0.75 4.56 4.34 3k4pA1 TYR 270 HB2 0.05 0.03 0.15 -0.04 3.06 3.25 3k4pA1 TYR 270 HB3 0.44 0.23 0.24 -0.04 2.98 3.86 3k4pA1 TYR 270 HD2 0.36 0.16 -0.01 -0.04 7.15 7.62 3k4pA1 TYR 270 HE2 0.32 -0.01 -0.05 -0.04 6.85 7.07 3k4pA1 ASP 271 H 0.35 0.73 -0.07 -0.55 8.40 8.86 3k4pA1 ASP 271 HA 0.15 -0.08 0.27 -0.75 4.63 4.22 3k4pA1 ASP 271 HB2 0.23 0.17 0.20 -0.04 2.71 3.26 3k4pA1 ASP 271 HB3 0.13 0.13 0.17 -0.04 2.70 3.09 3k4pA1 TYR 272 H 0.15 0.53 -0.19 -0.55 8.29 8.24 3k4pA1 TYR 272 HA -0.11 -0.05 0.32 -0.75 4.56 3.96 3k4pA1 TYR 272 HB2 -0.09 0.07 0.15 -0.04 3.06 3.15 3k4pA1 TYR 272 HB3 -0.13 0.09 0.14 -0.04 2.98 3.05 3k4pA1 TYR 272 HD2 -0.62 0.07 -0.07 -0.04 7.15 6.48 3k4pA1 TYR 272 HE2 -0.31 0.14 -0.04 -0.04 6.85 6.59 3k4pA1 LEU 273 H 0.10 0.87 -0.03 -0.55 8.37 8.76 3k4pA1 LEU 273 HA -0.11 0.02 0.45 -0.75 4.35 3.95 3k4pA1 LEU 273 HB2 0.49 -0.00 0.03 -0.04 1.64 2.12 3k4pA1 LEU 273 HB3 0.05 0.25 0.15 -0.04 1.64 2.05 3k4pA1 LEU 273 HG 0.03 -0.08 -0.46 -0.04 1.64 1.09 3k4pA1 LEU 273 HD13 0.27 -0.02 0.01 -0.04 0.93 1.15 3k4pA1 LEU 273 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.87 3k4pA1 GLN 274 H -0.13 0.59 -0.24 -0.55 8.47 8.14 3k4pA1 GLN 274 HA -0.11 -0.02 0.38 -0.75 4.36 3.86 3k4pA1 GLN 274 HB2 -0.10 0.13 0.17 -0.04 2.15 2.32 3k4pA1 GLN 274 HB3 -0.15 -0.19 0.08 -0.04 2.02 1.72 3k4pA1 GLN 274 HG2 -0.36 0.28 -0.12 -0.04 2.40 2.16 3k4pA1 GLN 274 HG3 -0.17 -0.03 -0.18 -0.04 2.39 1.96 3k4pA1 GLN 274 HE21 -0.37 -0.05 -0.06 -0.04 6.97 6.45 3k4pA1 GLN 274 HE22 -1.65 0.11 -0.07 -0.04 7.69 6.04 3k4pA1 SER 275 H -0.15 0.60 0.05 -0.55 8.46 8.41 3k4pA1 SER 275 HA -0.04 -0.14 0.51 -0.75 4.49 4.06 3k4pA1 SER 275 HB2 -0.37 0.26 0.17 -0.04 3.95 3.97 3k4pA1 SER 275 HB3 -0.04 0.03 0.03 -0.04 3.93 3.91 3k4pA1 LEU 276 H -0.31 0.57 -0.30 -0.55 8.37 7.79 3k4pA1 LEU 276 HA -0.05 -0.02 0.44 -0.75 4.35 3.96 3k4pA1 LEU 276 HB2 -0.18 0.19 0.16 -0.04 1.64 1.78 3k4pA1 LEU 276 HB3 0.02 -0.07 -0.13 -0.04 1.64 1.43 3k4pA1 LEU 276 HG -0.87 0.05 -0.03 -0.04 1.64 0.75 3k4pA1 LEU 276 HD13 -0.51 0.00 -0.09 -0.04 0.93 0.29 3k4pA1 LEU 276 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 3k4pA1 LYS 277 H -0.02 0.61 0.04 -0.55 8.42 8.50 3k4pA1 LYS 277 HA 0.07 0.02 0.42 -0.75 4.32 4.07 3k4pA1 LYS 277 HB2 0.01 0.07 0.14 -0.04 1.87 2.04 3k4pA1 LYS 277 HB3 0.05 -0.06 -0.01 -0.04 1.79 1.74 3k4pA1 LYS 277 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 3k4pA1 LYS 277 HG3 0.00 0.11 -0.03 -0.04 1.46 1.50 3k4pA1 LYS 277 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 3k4pA1 LYS 277 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 3k4pA1 LYS 277 HE2 0.09 -0.02 -0.05 -0.04 2.99 2.97 3k4pA1 LYS 277 HE3 0.02 0.04 -0.08 -0.04 2.99 2.93 3k4pA1 LYS 278 H 0.05 0.53 -0.21 -0.55 8.42 8.24 3k4pA1 LYS 278 HA 0.15 0.02 0.43 -0.75 4.32 4.17 3k4pA1 LYS 278 HB2 0.20 0.08 0.12 -0.04 1.87 2.23 3k4pA1 LYS 278 HB3 0.20 -0.03 -0.00 -0.04 1.79 1.92 3k4pA1 LYS 278 HG2 0.00 0.13 0.04 -0.04 1.46 1.60 3k4pA1 LYS 278 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 3k4pA1 LYS 278 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.64 3k4pA1 LYS 278 HD3 0.06 -0.04 -0.20 -0.04 1.68 1.47 3k4pA1 LYS 278 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.86 3k4pA1 LYS 278 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.92 3k4pA1 TYR 279 H 0.15 0.82 0.06 -0.55 8.29 8.78 3k4pA1 TYR 279 HA -0.41 -0.07 0.36 -0.75 4.56 3.69 3k4pA1 TYR 279 HB2 -0.26 0.09 0.09 -0.04 3.06 2.94 3k4pA1 TYR 279 HB3 -0.44 0.08 0.10 -0.04 2.98 2.67 3k4pA1 TYR 279 HD2 -1.45 0.08 -0.11 -0.04 7.15 5.63 3k4pA1 TYR 279 HE2 -0.47 0.13 -0.05 -0.04 6.85 6.43 3k4pA1 TYR 280 H 0.05 0.73 -0.16 -0.55 8.29 8.36 3k4pA1 TYR 280 HA -0.20 0.06 0.38 -0.75 4.56 4.05 3k4pA1 TYR 280 HB2 -0.02 0.12 -0.02 -0.04 3.06 3.10 3k4pA1 TYR 280 HB3 -0.05 -0.08 -0.13 -0.04 2.98 2.68 3k4pA1 TYR 280 HD2 -0.02 0.16 -0.05 -0.04 7.15 7.20 3k4pA1 TYR 280 HE2 0.02 0.07 -0.04 -0.04 6.85 6.86 3k4pA1 GLY 281 H 0.03 0.32 -0.31 -0.55 8.43 7.92 3k4pA1 GLY 281 HA2 -0.11 -0.05 0.56 -0.51 4.01 3.89 3k4pA1 GLY 281 HA3 0.02 0.08 0.34 -0.51 4.01 3.95 3k4pA1 HIS 282 H -0.01 0.29 -0.00 -0.55 8.41 8.14 3k4pA1 HIS 282 HA 0.11 0.15 0.86 -0.75 4.63 5.00 3k4pA1 HIS 282 HB2 0.05 -0.02 0.04 -0.04 3.26 3.29 3k4pA1 HIS 282 HB3 0.05 0.02 0.06 -0.04 3.20 3.28 3k4pA1 HIS 282 HD2 0.08 -0.01 -0.12 -0.04 6.97 6.87 3k4pA1 HIS 282 HE1 0.31 0.02 -0.07 -0.04 7.75 7.97 3k4pA1 GLY 283 H -0.26 0.22 0.10 -0.55 8.43 7.94 3k4pA1 GLY 283 HA2 -0.59 0.14 0.45 -0.51 4.01 3.50 3k4pA1 GLY 283 HA3 -1.21 -0.05 0.36 -0.51 4.01 2.61 3k4pA1 ALA 284 H -2.25 0.12 0.12 -0.55 8.40 5.84 3k4pA1 ALA 284 HA -0.54 0.09 0.28 -0.75 4.34 3.42 3k4pA1 ALA 284 HB3 -0.43 0.02 0.02 -0.04 1.41 0.97 3k4pA1 GLY 285 H -2.12 0.13 -0.19 -0.55 8.43 5.71 3k4pA1 GLY 285 HA2 -0.27 0.06 0.44 -0.51 4.01 3.73 3k4pA1 GLY 285 HA3 -0.99 -0.06 0.15 -0.51 4.01 2.59 3k4pA1 ASN 286 H -0.41 0.42 -0.52 -0.55 8.53 7.47 3k4pA1 ASN 286 HA -0.02 0.17 0.90 -0.75 4.76 5.04 3k4pA1 ASN 286 HB2 -0.08 0.32 -0.30 -0.04 2.88 2.78 3k4pA1 ASN 286 HB3 -0.10 0.01 -0.17 -0.04 2.79 2.49 3k4pA1 ASN 286 HD21 -0.07 -0.14 0.06 -0.04 7.03 6.83 3k4pA1 ASN 286 HD22 -0.04 0.37 0.14 -0.04 7.74 8.17 3k4pA1 PRO 287 HA -0.05 0.14 0.12 -0.51 4.44 4.14 3k4pA1 PRO 287 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 3k4pA1 PRO 287 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 3k4pA1 PRO 287 HG2 -0.01 0.00 0.04 -0.04 2.03 2.03 3k4pA1 PRO 287 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 3k4pA1 PRO 287 HD2 -0.00 0.05 0.16 -0.04 3.68 3.85 3k4pA1 PRO 287 HD3 -0.01 0.22 0.23 -0.04 3.65 4.05 3k4pA1 LEU 288 H 0.03 0.09 -0.43 -0.55 8.37 7.51 3k4pA1 LEU 288 HA -0.01 0.13 0.74 -0.75 4.35 4.45 3k4pA1 LEU 288 HB2 0.15 0.02 -0.03 -0.04 1.64 1.74 3k4pA1 LEU 288 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 3k4pA1 LEU 288 HG -0.03 0.01 -0.24 -0.04 1.64 1.34 3k4pA1 LEU 288 HD13 -0.08 0.01 -0.17 -0.04 0.93 0.66 3k4pA1 LEU 288 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.65 3k4pA1 GLY 289 H -0.07 0.53 -0.23 -0.55 8.43 8.11 3k4pA1 GLY 289 HA2 -0.33 -0.01 0.42 -0.51 4.01 3.58 3k4pA1 GLY 289 HA3 -0.15 0.29 0.14 -0.51 4.01 3.78 3k4pA1 PRO 290 HA 0.06 0.16 0.48 -0.51 4.44 4.63 3k4pA1 PRO 290 HB2 -0.04 -0.00 -0.16 -0.04 2.28 2.03 3k4pA1 PRO 290 HB3 -0.02 0.01 -0.16 -0.04 2.02 1.81 3k4pA1 PRO 290 HG2 -0.22 0.08 -0.07 -0.04 2.03 1.78 3k4pA1 PRO 290 HG3 -0.25 -0.06 -0.19 -0.04 2.03 1.49 3k4pA1 PRO 290 HD2 -0.09 0.08 -0.14 -0.04 3.68 3.49 3k4pA1 PRO 290 HD3 -0.23 0.44 -0.04 -0.04 3.65 3.78 3k4pA1 THR 291 H 0.05 0.20 -0.84 -0.55 8.28 7.15 3k4pA1 THR 291 HA 0.22 0.02 0.39 -0.75 4.39 4.27 3k4pA1 THR 291 HB 0.05 0.17 0.01 -0.04 4.32 4.50 3k4pA1 THR 291 HG23 0.20 0.02 -0.23 -0.04 1.22 1.16 3k4pA1 GLN 292 H -0.10 0.57 -0.24 -0.55 8.47 8.15 3k4pA1 GLN 292 HA 0.14 -0.04 0.57 -0.75 4.36 4.28 3k4pA1 GLN 292 HB2 -0.15 0.21 0.19 -0.04 2.15 2.37 3k4pA1 GLN 292 HB3 -0.07 -0.09 0.13 -0.04 2.02 1.95 3k4pA1 GLN 292 HG2 -0.95 0.24 0.18 -0.04 2.40 1.83 3k4pA1 GLN 292 HG3 -1.30 -0.03 0.05 -0.04 2.39 1.08 3k4pA1 GLN 292 HE21 -0.32 -0.13 -0.07 -0.04 6.97 6.41 3k4pA1 GLN 292 HE22 -0.37 0.35 -0.03 -0.04 7.69 7.60 3k4pA1 GLY 293 H 0.09 0.41 -0.59 -0.55 8.43 7.80 3k4pA1 GLY 293 HA2 0.08 0.11 0.38 -0.51 4.01 4.07 3k4pA1 GLY 293 HA3 0.11 0.18 -0.03 -0.51 4.01 3.76 3k4pA1 VAL 294 H 0.07 0.38 -0.31 -0.55 8.24 7.83 3k4pA1 VAL 294 HA 0.05 0.17 0.31 -0.75 4.13 3.90 3k4pA1 VAL 294 HB -0.08 -0.02 0.09 -0.04 2.12 2.07 3k4pA1 VAL 294 HG13 0.01 0.10 0.01 -0.04 0.97 1.04 3k4pA1 VAL 294 HG23 -0.15 -0.02 -0.12 -0.04 0.95 0.62 3k4pA1 GLY 295 H -0.08 0.20 -0.17 -0.55 8.43 7.83 3k4pA1 GLY 295 HA2 -0.18 0.00 0.34 -0.51 4.01 3.66 3k4pA1 GLY 295 HA3 -0.14 -0.02 0.22 -0.51 4.01 3.56 3k4pA1 TYR 296 H 0.13 0.25 -0.21 -0.55 8.29 7.90 3k4pA1 TYR 296 HA -0.03 0.01 0.38 -0.75 4.56 4.18 3k4pA1 TYR 296 HB2 0.00 0.24 0.06 -0.04 3.06 3.32 3k4pA1 TYR 296 HB3 0.02 0.11 0.00 -0.04 2.98 3.07 3k4pA1 TYR 296 HD2 0.03 -0.02 -0.25 -0.04 7.15 6.86 3k4pA1 TYR 296 HE2 0.02 0.00 -0.13 -0.04 6.85 6.70 3k4pA1 ALA 297 H 0.11 0.47 -0.16 -0.55 8.40 8.28 3k4pA1 ALA 297 HA 0.07 0.05 0.45 -0.75 4.34 4.15 3k4pA1 ALA 297 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 3k4pA1 ASN 298 H -0.07 0.36 -0.32 -0.55 8.53 7.94 3k4pA1 ASN 298 HA -0.08 0.10 0.48 -0.75 4.76 4.50 3k4pA1 ASN 298 HB2 -0.15 -0.07 0.07 -0.04 2.88 2.70 3k4pA1 ASN 298 HB3 -0.12 -0.04 -0.03 -0.04 2.79 2.55 3k4pA1 ASN 298 HD21 -0.11 0.24 0.08 -0.04 7.03 7.19 3k4pA1 ASN 298 HD22 -0.14 -0.28 -0.02 -0.04 7.74 7.26 3k4pA1 GLU 299 H -0.17 0.37 -0.13 -0.55 8.60 8.11 3k4pA1 GLU 299 HA -0.16 0.04 0.52 -0.75 4.29 3.94 3k4pA1 GLU 299 HB2 -0.31 0.07 0.14 -0.04 2.09 1.95 3k4pA1 GLU 299 HB3 0.05 0.02 -0.04 -0.04 1.99 1.98 3k4pA1 GLU 299 HG2 -0.59 0.01 -0.02 -0.04 2.34 1.70 3k4pA1 GLU 299 HG3 -0.26 0.14 0.03 -0.04 2.34 2.21 3k4pA1 LEU 300 H -0.26 0.66 -0.08 -0.55 8.37 8.15 3k4pA1 LEU 300 HA -0.14 0.02 0.40 -0.75 4.35 3.87 3k4pA1 LEU 300 HB2 -0.13 -0.04 0.04 -0.04 1.64 1.46 3k4pA1 LEU 300 HB3 -0.03 0.11 0.10 -0.04 1.64 1.77 3k4pA1 LEU 300 HG -0.00 0.01 -0.31 -0.04 1.64 1.29 3k4pA1 LEU 300 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 3k4pA1 LEU 300 HD23 0.18 0.00 -0.07 -0.04 0.89 0.95 3k4pA1 ILE 301 H -0.07 0.41 -0.35 -0.55 8.25 7.68 3k4pA1 ILE 301 HA -0.06 -0.02 0.32 -0.75 4.18 3.67 3k4pA1 ILE 301 HB -0.06 0.09 0.19 -0.04 1.89 2.07 3k4pA1 ILE 301 HG12 -0.08 -0.07 0.02 -0.04 1.49 1.32 3k4pA1 ILE 301 HG13 -0.06 0.03 0.03 -0.04 1.21 1.17 3k4pA1 ILE 301 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.71 3k4pA1 ILE 301 HD13 -0.08 -0.01 -0.03 -0.04 0.88 0.72 3k4pA1 ALA 302 H -0.07 0.52 -0.10 -0.55 8.40 8.20 3k4pA1 ALA 302 HA -0.05 0.03 0.34 -0.75 4.34 3.91 3k4pA1 ALA 302 HB3 0.08 0.03 0.02 -0.04 1.41 1.50 3k4pA1 ARG 303 H -0.06 0.49 -0.25 -0.55 8.46 8.10 3k4pA1 ARG 303 HA -0.11 0.08 0.45 -0.75 4.34 4.01 3k4pA1 ARG 303 HB2 -0.14 0.07 0.11 -0.04 1.90 1.90 3k4pA1 ARG 303 HB3 -0.02 -0.03 -0.06 -0.04 1.80 1.64 3k4pA1 ARG 303 HG2 -0.63 0.05 -0.05 -0.04 1.67 0.99 3k4pA1 ARG 303 HG3 -0.21 0.07 -0.04 -0.04 1.67 1.45 3k4pA1 ARG 303 HD2 -0.39 -0.07 -0.19 -0.04 3.22 2.52 3k4pA1 ARG 303 HD3 -1.27 -0.03 -0.13 -0.04 3.22 1.75 3k4pA1 LEU 304 H -0.23 0.59 -0.06 -0.55 8.37 8.12 3k4pA1 LEU 304 HA -0.70 0.03 0.33 -0.75 4.35 3.26 3k4pA1 LEU 304 HB2 -0.17 0.08 0.08 -0.04 1.64 1.58 3k4pA1 LEU 304 HB3 -0.24 -0.11 -0.02 -0.04 1.64 1.23 3k4pA1 LEU 304 HG -0.24 0.12 -0.08 -0.04 1.64 1.39 3k4pA1 LEU 304 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.81 3k4pA1 LEU 304 HD23 -0.78 -0.02 -0.13 -0.04 0.89 -0.08 3k4pA1 THR 305 H -0.22 0.53 -0.25 -0.55 8.28 7.79 3k4pA1 THR 305 HA -0.15 0.10 0.80 -0.75 4.39 4.39 3k4pA1 THR 305 HB -0.01 -0.08 0.07 -0.04 4.32 4.26 3k4pA1 THR 305 HG23 -0.04 -0.04 -0.08 -0.04 1.22 1.02 3k4pA1 HIS 306 H -0.38 0.34 -0.17 -0.55 8.41 7.66 3k4pA1 HIS 306 HA 0.02 0.12 0.40 -0.75 4.63 4.42 3k4pA1 HIS 306 HB2 0.01 -0.03 0.05 -0.04 3.26 3.26 3k4pA1 HIS 306 HB3 0.02 -0.10 0.11 -0.04 3.20 3.19 3k4pA1 HIS 306 HD2 0.00 -0.07 -0.20 -0.04 6.97 6.65 3k4pA1 HIS 306 HE1 0.15 -0.02 0.07 -0.04 7.75 7.91 3k4pA1 SER 307 H -0.00 0.42 -0.07 -0.55 8.46 8.26 3k4pA1 SER 307 HA 0.04 0.10 0.75 -0.75 4.49 4.63 3k4pA1 SER 307 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.75 3k4pA1 SER 307 HB3 0.05 -0.05 0.02 -0.04 3.93 3.92 3k4pA1 PRO 308 HA -0.07 0.06 0.40 -0.51 4.44 4.32 3k4pA1 PRO 308 HB2 -0.22 0.01 -0.10 -0.04 2.28 1.94 3k4pA1 PRO 308 HB3 -0.09 0.02 0.05 -0.04 2.02 1.96 3k4pA1 PRO 308 HG2 0.03 -0.00 0.05 -0.04 2.03 2.07 3k4pA1 PRO 308 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 3k4pA1 PRO 308 HD2 0.03 0.08 0.17 -0.04 3.68 3.92 3k4pA1 PRO 308 HD3 0.02 0.16 0.15 -0.04 3.65 3.95 3k4pA1 VAL 309 H -0.24 0.12 0.10 -0.55 8.24 7.67 3k4pA1 VAL 309 HA -0.29 0.12 0.36 -0.75 4.13 3.56 3k4pA1 VAL 309 HB -0.37 -0.06 -0.01 -0.04 2.12 1.64 3k4pA1 VAL 309 HG13 -0.35 -0.02 -0.31 -0.04 0.97 0.26 3k4pA1 VAL 309 HG23 -0.67 0.03 0.02 -0.04 0.95 0.28 3k4pA1 HIS 310 H -0.21 0.25 0.09 -0.55 8.41 7.98 3k4pA1 HIS 310 HA -0.06 0.09 0.72 -0.75 4.63 4.63 3k4pA1 HIS 310 HB2 -0.06 0.02 0.16 -0.04 3.26 3.34 3k4pA1 HIS 310 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.14 3k4pA1 HIS 310 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.81 3k4pA1 HIS 310 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.59 3k4pA1 ASP 311 H -0.02 0.31 -0.06 -0.55 8.40 8.08 3k4pA1 ASP 311 HA -0.10 0.14 0.59 -0.75 4.63 4.51 3k4pA1 ASP 311 HB2 -0.17 0.21 -0.26 -0.04 2.71 2.44 3k4pA1 ASP 311 HB3 -0.25 0.00 -0.19 -0.04 2.70 2.22 3k4pA1 ASP 312 H -0.14 0.16 0.12 -0.55 8.40 7.99 3k4pA1 ASP 312 HA 0.06 0.21 0.74 -0.75 4.63 4.89 3k4pA1 ASP 312 HB2 0.01 0.02 -0.24 -0.04 2.71 2.46 3k4pA1 ASP 312 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 3k4pA1 THR 313 H -0.38 -0.05 -0.04 -0.55 8.28 7.26 3k4pA1 THR 313 HA -1.71 0.26 0.83 -0.75 4.39 3.02 3k4pA1 THR 313 HB -1.89 0.09 0.09 -0.04 4.32 2.57 3k4pA1 THR 313 HG23 -0.26 0.01 0.01 -0.04 1.22 0.94 3k4pA1 SER 314 H -0.64 0.01 0.09 -0.55 8.46 7.37 3k4pA1 SER 314 HA -0.34 0.25 0.58 -0.75 4.49 4.23 3k4pA1 SER 314 HB2 -0.07 0.00 -0.03 -0.04 3.95 3.81 3k4pA1 SER 314 HB3 -0.44 0.06 0.01 -0.04 3.93 3.51 3k4pA1 SER 315 H -0.30 -0.03 -0.19 -0.55 8.46 7.39 3k4pA1 SER 315 HA -0.16 0.03 0.44 -0.75 4.49 4.05 3k4pA1 SER 315 HB2 -0.34 0.11 -0.10 -0.04 3.95 3.57 3k4pA1 SER 315 HB3 -0.27 -0.00 -0.05 -0.04 3.93 3.57 3k4pA1 ASN 316 H -0.11 0.15 0.12 -0.55 8.53 8.14 3k4pA1 ASN 316 HA -0.01 0.14 0.83 -0.75 4.76 4.96 3k4pA1 ASN 316 HB2 0.00 0.26 0.20 -0.04 2.88 3.30 3k4pA1 ASN 316 HB3 -0.02 -0.01 0.21 -0.04 2.79 2.93 3k4pA1 ASN 316 HD21 0.03 0.02 0.06 -0.04 7.03 7.10 3k4pA1 ASN 316 HD22 0.03 0.08 0.10 -0.04 7.74 7.91 3k4pA1 HIS 317 H 0.12 0.21 0.12 -0.55 8.41 8.31 3k4pA1 HIS 317 HA -0.09 0.14 0.28 -0.75 4.63 4.20 3k4pA1 HIS 317 HB2 -0.04 -0.04 0.10 -0.04 3.26 3.25 3k4pA1 HIS 317 HB3 -0.04 0.06 -0.03 -0.04 3.20 3.15 3k4pA1 HIS 317 HD2 -0.06 0.01 0.01 -0.04 6.97 6.89 3k4pA1 HIS 317 HE1 -0.07 0.04 0.02 -0.04 7.75 7.69 3k4pA1 THR 318 H 0.06 0.05 -0.01 -0.55 8.28 7.84 3k4pA1 THR 318 HA 0.04 0.15 0.52 -0.75 4.39 4.34 3k4pA1 THR 318 HB 0.03 -0.09 0.05 -0.04 4.32 4.28 3k4pA1 THR 318 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 3k4pA1 LEU 319 H 0.01 -0.03 -0.29 -0.55 8.37 7.52 3k4pA1 LEU 319 HA 0.05 0.08 0.36 -0.75 4.35 4.09 3k4pA1 LEU 319 HB2 0.01 -0.15 0.09 -0.04 1.64 1.54 3k4pA1 LEU 319 HB3 0.02 0.11 -0.06 -0.04 1.64 1.67 3k4pA1 LEU 319 HG 0.10 0.12 0.01 -0.04 1.64 1.83 3k4pA1 LEU 319 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.94 3k4pA1 LEU 319 HD23 0.05 -0.03 0.04 -0.04 0.89 0.91 3k4pA1 ASP 320 H -0.11 0.33 -0.17 -0.55 8.40 7.90 3k4pA1 ASP 320 HA -0.10 0.22 0.47 -0.75 4.63 4.46 3k4pA1 ASP 320 HB2 -0.36 0.00 -0.00 -0.04 2.71 2.31 3k4pA1 ASP 320 HB3 -0.53 -0.01 -0.02 -0.04 2.70 2.10 3k4pA1 SER 321 H -0.02 0.45 -0.21 -0.55 8.46 8.13 3k4pA1 SER 321 HA -0.02 0.13 0.52 -0.75 4.49 4.36 3k4pA1 SER 321 HB2 0.01 -0.05 0.17 -0.04 3.95 4.04 3k4pA1 SER 321 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 3k4pA1 SER 322 H 0.04 0.28 -0.79 -0.55 8.46 7.45 3k4pA1 SER 322 HA 0.02 0.19 0.83 -0.75 4.49 4.78 3k4pA1 SER 322 HB2 0.03 0.02 -0.07 -0.04 3.95 3.89 3k4pA1 SER 322 HB3 0.04 0.21 -0.01 -0.04 3.93 4.13 3k4pA1 PRO 323 HA -0.03 0.20 0.05 -0.51 4.44 4.15 3k4pA1 PRO 323 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.22 3k4pA1 PRO 323 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 3k4pA1 PRO 323 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 3k4pA1 PRO 323 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3k4pA1 PRO 323 HD2 0.01 0.02 0.15 -0.04 3.68 3.81 3k4pA1 PRO 323 HD3 0.01 0.23 0.25 -0.04 3.65 4.11 3k4pA1 ALA 324 H 0.01 0.06 -0.26 -0.55 8.40 7.67 3k4pA1 ALA 324 HA 0.01 0.07 0.35 -0.75 4.34 4.01 3k4pA1 ALA 324 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 3k4pA1 THR 325 H 0.05 0.21 -0.23 -0.55 8.28 7.77 3k4pA1 THR 325 HA 0.32 0.15 0.79 -0.75 4.39 4.89 3k4pA1 THR 325 HB 0.16 -0.09 0.12 -0.04 4.32 4.47 3k4pA1 THR 325 HG23 0.12 -0.03 -0.07 -0.04 1.22 1.19 3k4pA1 PHE 326 H 0.02 0.43 -0.13 -0.55 8.34 8.11 3k4pA1 PHE 326 HA -0.20 0.07 0.31 -0.75 4.62 4.05 3k4pA1 PHE 326 HB2 -0.04 0.02 -0.12 -0.04 3.15 2.97 3k4pA1 PHE 326 HB3 -0.08 0.09 0.16 -0.04 3.06 3.19 3k4pA1 PHE 326 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.19 3k4pA1 PHE 326 HE2 -0.14 -0.04 -0.10 -0.04 7.38 7.06 3k4pA1 PHE 326 HZ -0.21 0.09 -0.02 -0.04 7.32 7.15 3k4pA1 PRO 327 HA -0.17 -0.01 0.53 -0.51 4.44 4.28 3k4pA1 PRO 327 HB2 -0.22 -0.13 -0.02 -0.04 2.28 1.87 3k4pA1 PRO 327 HB3 -0.26 0.12 0.09 -0.04 2.02 1.92 3k4pA1 PRO 327 HG2 -0.62 -0.05 0.07 -0.04 2.03 1.39 3k4pA1 PRO 327 HG3 -0.86 0.05 0.05 -0.04 2.03 1.23 3k4pA1 PRO 327 HD2 -1.59 0.03 -0.01 -0.04 3.68 2.06 3k4pA1 PRO 327 HD3 -1.36 0.19 -0.17 -0.04 3.65 2.27 3k4pA1 LEU 328 H -0.05 0.09 0.14 -0.55 8.37 8.00 3k4pA1 LEU 328 HA -0.06 0.19 0.46 -0.75 4.35 4.19 3k4pA1 LEU 328 HB2 0.06 -0.02 -0.06 -0.04 1.64 1.58 3k4pA1 LEU 328 HB3 0.09 0.02 -0.00 -0.04 1.64 1.70 3k4pA1 LEU 328 HG 0.04 -0.02 -0.07 -0.04 1.64 1.55 3k4pA1 LEU 328 HD13 0.05 -0.03 -0.34 -0.04 0.93 0.57 3k4pA1 LEU 328 HD23 0.13 0.03 -0.26 -0.04 0.89 0.75 3k4pA1 ASN 329 H 0.02 -0.02 -0.16 -0.55 8.53 7.82 3k4pA1 ASN 329 HA 0.21 0.38 1.04 -0.75 4.76 5.63 3k4pA1 ASN 329 HB2 -0.01 -0.10 0.05 -0.04 2.88 2.78 3k4pA1 ASN 329 HB3 -0.02 0.02 0.21 -0.04 2.79 2.95 3k4pA1 ASN 329 HD21 0.01 0.05 -0.05 -0.04 7.03 7.00 3k4pA1 ASN 329 HD22 -0.00 -0.08 -0.03 -0.04 7.74 7.58 3k4pA1 SER 330 H 0.04 0.09 -0.18 -0.55 8.46 7.87 3k4pA1 SER 330 HA -0.13 0.10 0.64 -0.75 4.49 4.34 3k4pA1 SER 330 HB2 -1.20 0.07 -0.02 -0.04 3.95 2.76 3k4pA1 SER 330 HB3 -0.42 0.00 0.23 -0.04 3.93 3.70 3k4pA1 THR 331 H -0.22 -0.03 0.17 -0.55 8.28 7.65 3k4pA1 THR 331 HA 0.03 0.32 0.95 -0.75 4.39 4.93 3k4pA1 THR 331 HB -0.06 -0.05 0.03 -0.04 4.32 4.19 3k4pA1 THR 331 HG23 -0.04 0.02 -0.21 -0.04 1.22 0.95 3k4pA1 LEU 332 H -0.31 -0.06 0.20 -0.55 8.37 7.66 3k4pA1 LEU 332 HA -0.21 0.52 1.04 -0.75 4.35 4.95 3k4pA1 LEU 332 HB2 -0.04 -0.07 -0.05 -0.04 1.64 1.43 3k4pA1 LEU 332 HB3 0.12 0.04 0.03 -0.04 1.64 1.79 3k4pA1 LEU 332 HG -0.09 -0.12 -0.39 -0.04 1.64 1.00 3k4pA1 LEU 332 HD13 0.07 0.01 -0.25 -0.04 0.93 0.72 3k4pA1 LEU 332 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 3k4pA1 TYR 333 H 0.00 0.55 0.41 -0.55 8.29 8.70 3k4pA1 TYR 333 HA -0.04 0.28 0.94 -0.75 4.56 4.99 3k4pA1 TYR 333 HB2 -0.16 -0.07 0.05 -0.04 3.06 2.84 3k4pA1 TYR 333 HB3 -0.05 -0.01 -0.01 -0.04 2.98 2.87 3k4pA1 TYR 333 HD2 -0.23 0.02 -0.24 -0.04 7.15 6.66 3k4pA1 TYR 333 HE2 -0.19 0.15 -0.21 -0.04 6.85 6.57 3k4pA1 ALA 334 H -0.01 0.62 0.32 -0.55 8.40 8.79 3k4pA1 ALA 334 HA -0.34 0.27 1.00 -0.75 4.34 4.52 3k4pA1 ALA 334 HB3 -0.38 0.00 -0.02 -0.04 1.41 0.97 3k4pA1 ASP 335 H -0.37 0.77 0.46 -0.55 8.40 8.71 3k4pA1 ASP 335 HA -0.03 0.31 1.02 -0.75 4.63 5.17 3k4pA1 ASP 335 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 3k4pA1 ASP 335 HB3 0.03 -0.09 0.02 -0.04 2.70 2.62 3k4pA1 PHE 336 H 0.07 0.26 0.26 -0.55 8.34 8.37 3k4pA1 PHE 336 HA -0.13 0.46 1.05 -0.75 4.62 5.24 3k4pA1 PHE 336 HB2 -0.10 -0.07 0.17 -0.04 3.15 3.11 3k4pA1 PHE 336 HB3 -0.09 -0.03 -0.02 -0.04 3.06 2.88 3k4pA1 PHE 336 HD2 -0.16 0.12 -0.19 -0.04 7.28 7.01 3k4pA1 PHE 336 HE2 -0.35 0.03 -0.15 -0.04 7.38 6.87 3k4pA1 PHE 336 HZ -1.75 0.02 -0.07 -0.04 7.32 5.48 3k4pA1 SER 337 H -0.03 0.69 0.35 -0.55 8.46 8.92 3k4pA1 SER 337 HA -0.05 0.00 0.77 -0.75 4.49 4.46 3k4pA1 SER 337 HB2 -0.06 -0.03 -0.41 -0.04 3.95 3.40 3k4pA1 SER 337 HB3 -0.07 0.13 -0.08 -0.04 3.93 3.87 3k4pA1 HIS 338 H 0.14 0.18 0.13 -0.55 8.41 8.32 3k4pA1 HIS 338 HA 0.07 0.19 0.97 -0.75 4.63 5.11 3k4pA1 HIS 338 HB2 0.04 -0.09 0.04 -0.04 3.26 3.22 3k4pA1 HIS 338 HB3 0.10 -0.03 0.15 -0.04 3.20 3.39 3k4pA1 HIS 338 HD2 0.07 0.04 -0.02 -0.04 6.97 7.03 3k4pA1 HIS 338 HE1 0.08 -0.04 -0.04 -0.04 7.75 7.70 3k4pA1 ASP 339 H 0.08 0.20 0.16 -0.55 8.40 8.29 3k4pA1 ASP 339 HA -0.02 0.17 0.42 -0.75 4.63 4.44 3k4pA1 ASP 339 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 3k4pA1 ASP 339 HB3 -0.02 0.18 0.16 -0.04 2.70 2.96 3k4pA1 ASN 340 H -0.00 0.07 -0.15 -0.55 8.53 7.90 3k4pA1 ASN 340 HA -0.26 0.08 0.22 -0.75 4.76 4.05 3k4pA1 ASN 340 HB2 -0.20 -0.03 0.07 -0.04 2.88 2.68 3k4pA1 ASN 340 HB3 -1.04 0.12 -0.04 -0.04 2.79 1.79 3k4pA1 ASN 340 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 3k4pA1 ASN 340 HD22 -0.07 0.05 -0.00 -0.04 7.74 7.67 3k4pA1 GLY 341 H 0.01 0.05 -0.13 -0.55 8.43 7.82 3k4pA1 GLY 341 HA2 0.02 0.08 0.43 -0.51 4.01 4.02 3k4pA1 GLY 341 HA3 0.02 0.24 0.38 -0.51 4.01 4.14 3k4pA1 ILE 342 H -0.01 0.24 -0.57 -0.55 8.25 7.36 3k4pA1 ILE 342 HA -0.07 0.08 0.31 -0.75 4.18 3.73 3k4pA1 ILE 342 HB -0.02 0.06 0.03 -0.04 1.89 1.92 3k4pA1 ILE 342 HG12 -0.13 -0.01 -0.23 -0.04 1.49 1.07 3k4pA1 ILE 342 HG13 -0.07 0.03 -0.19 -0.04 1.21 0.93 3k4pA1 ILE 342 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.62 3k4pA1 ILE 342 HD13 -0.08 -0.02 -0.50 -0.04 0.88 0.24 3k4pA1 ILE 343 H 0.04 0.49 -0.08 -0.55 8.25 8.15 3k4pA1 ILE 343 HA 0.21 0.03 0.37 -0.75 4.18 4.03 3k4pA1 ILE 343 HB 0.12 0.14 0.09 -0.04 1.89 2.19 3k4pA1 ILE 343 HG12 0.08 0.21 0.03 -0.04 1.49 1.76 3k4pA1 ILE 343 HG13 0.11 -0.09 -0.05 -0.04 1.21 1.14 3k4pA1 ILE 343 HG23 0.26 0.01 -0.31 -0.04 0.93 0.85 3k4pA1 ILE 343 HD13 0.25 -0.02 -0.08 -0.04 0.88 0.99 3k4pA1 SER 344 H 0.10 0.42 -0.20 -0.55 8.46 8.22 3k4pA1 SER 344 HA 0.11 0.09 0.12 -0.75 4.49 4.06 3k4pA1 SER 344 HB2 0.05 0.06 -0.06 -0.04 3.95 3.96 3k4pA1 SER 344 HB3 0.03 -0.10 0.01 -0.04 3.93 3.83 3k4pA1 ILE 345 H 0.06 0.39 -0.54 -0.55 8.25 7.61 3k4pA1 ILE 345 HA 0.11 -0.02 0.44 -0.75 4.18 3.96 3k4pA1 ILE 345 HB -0.06 0.08 0.11 -0.04 1.89 1.98 3k4pA1 ILE 345 HG12 0.04 -0.13 0.04 -0.04 1.49 1.41 3k4pA1 ILE 345 HG13 -0.02 0.19 0.06 -0.04 1.21 1.40 3k4pA1 ILE 345 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.71 3k4pA1 ILE 345 HD13 -0.54 -0.01 -0.06 -0.04 0.88 0.22 3k4pA1 LEU 346 H 0.11 0.65 -0.05 -0.55 8.37 8.52 3k4pA1 LEU 346 HA 0.09 0.04 0.40 -0.75 4.35 4.13 3k4pA1 LEU 346 HB2 0.13 0.06 0.13 -0.04 1.64 1.92 3k4pA1 LEU 346 HB3 0.20 -0.04 -0.06 -0.04 1.64 1.70 3k4pA1 LEU 346 HG 0.09 0.33 0.01 -0.04 1.64 2.03 3k4pA1 LEU 346 HD13 0.17 -0.01 -0.11 -0.04 0.93 0.93 3k4pA1 LEU 346 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 3k4pA1 PHE 347 H 0.30 0.52 -0.22 -0.55 8.34 8.38 3k4pA1 PHE 347 HA 0.08 -0.04 0.42 -0.75 4.62 4.33 3k4pA1 PHE 347 HB2 -0.03 0.15 0.04 -0.04 3.15 3.26 3k4pA1 PHE 347 HB3 -0.09 -0.01 -0.05 -0.04 3.06 2.87 3k4pA1 PHE 347 HD2 -0.05 0.16 -0.07 -0.04 7.28 7.27 3k4pA1 PHE 347 HE2 -0.21 0.09 -0.04 -0.04 7.38 7.17 3k4pA1 PHE 347 HZ -1.07 0.04 -0.04 -0.04 7.32 6.21 3k4pA1 ALA 348 H 0.18 0.63 -0.01 -0.55 8.40 8.67 3k4pA1 ALA 348 HA 0.15 -0.03 0.41 -0.75 4.34 4.12 3k4pA1 ALA 348 HB3 0.19 0.06 0.05 -0.04 1.41 1.68 3k4pA1 LEU 349 H 0.12 0.28 -0.69 -0.55 8.37 7.53 3k4pA1 LEU 349 HA 0.08 0.10 0.61 -0.75 4.35 4.39 3k4pA1 LEU 349 HB2 0.12 0.10 0.12 -0.04 1.64 1.93 3k4pA1 LEU 349 HB3 0.20 -0.03 0.12 -0.04 1.64 1.89 3k4pA1 LEU 349 HG 0.16 0.13 -0.04 -0.04 1.64 1.84 3k4pA1 LEU 349 HD13 0.19 -0.03 -0.12 -0.04 0.93 0.93 3k4pA1 LEU 349 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 3k4pA1 GLY 350 H 0.06 0.45 -0.43 -0.55 8.43 7.97 3k4pA1 GLY 350 HA2 0.00 0.00 0.31 -0.51 4.01 3.81 3k4pA1 GLY 350 HA3 0.06 0.16 0.53 -0.51 4.01 4.25 3k4pA1 LEU 351 H -0.01 0.40 -0.20 -0.55 8.37 8.02 3k4pA1 LEU 351 HA -0.05 0.10 -0.01 -0.75 4.35 3.64 3k4pA1 LEU 351 HB2 -0.30 -0.06 -0.08 -0.04 1.64 1.16 3k4pA1 LEU 351 HB3 -0.37 0.02 0.01 -0.04 1.64 1.26 3k4pA1 LEU 351 HG 0.03 0.08 0.00 -0.04 1.64 1.71 3k4pA1 LEU 351 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 3k4pA1 LEU 351 HD23 0.06 0.01 -0.10 -0.04 0.89 0.81 3k4pA1 TYR 352 H -0.15 0.04 -0.63 -0.55 8.29 7.01 3k4pA1 TYR 352 HA -0.10 0.31 0.91 -0.75 4.56 4.92 3k4pA1 TYR 352 HB2 -1.13 -0.09 -0.03 -0.04 3.06 1.77 3k4pA1 TYR 352 HB3 -0.20 -0.02 0.13 -0.04 2.98 2.85 3k4pA1 TYR 352 HD2 -0.29 -0.01 -0.21 -0.04 7.15 6.60 3k4pA1 TYR 352 HE2 0.04 0.06 -0.20 -0.04 6.85 6.70 3k4pA1 ASN 353 H -0.38 0.54 -0.10 -0.55 8.53 8.05 3k4pA1 ASN 353 HA -0.10 0.13 0.52 -0.75 4.76 4.55 3k4pA1 ASN 353 HB2 -0.34 0.28 0.19 -0.04 2.88 2.97 3k4pA1 ASN 353 HB3 -0.26 -0.04 0.19 -0.04 2.79 2.64 3k4pA1 ASN 353 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.93 3k4pA1 ASN 353 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.70 3k4pA1 GLY 354 H -0.24 0.12 -0.47 -0.55 8.43 7.30 3k4pA1 GLY 354 HA2 -0.04 0.16 0.74 -0.51 4.01 4.37 3k4pA1 GLY 354 HA3 0.05 0.02 0.29 -0.51 4.01 3.86 3k4pA1 THR 355 H 0.02 0.26 -0.15 -0.55 8.28 7.86 3k4pA1 THR 355 HA 0.05 0.10 0.52 -0.75 4.39 4.32 3k4pA1 THR 355 HB 0.17 0.17 0.16 -0.04 4.32 4.78 3k4pA1 THR 355 HG23 -0.02 -0.07 -0.18 -0.04 1.22 0.91 3k4pA1 LYS 356 H 0.00 0.19 0.10 -0.55 8.42 8.16 3k4pA1 LYS 356 HA 0.01 0.15 0.63 -0.75 4.32 4.35 3k4pA1 LYS 356 HB2 -0.00 0.03 0.11 -0.04 1.87 1.96 3k4pA1 LYS 356 HB3 -0.01 0.03 -0.08 -0.04 1.79 1.70 3k4pA1 LYS 356 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3k4pA1 LYS 356 HG3 0.01 0.05 -0.10 -0.04 1.46 1.38 3k4pA1 LYS 356 HD2 0.01 0.07 -0.02 -0.04 1.69 1.72 3k4pA1 LYS 356 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 3k4pA1 LYS 356 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 3k4pA1 LYS 356 HE3 0.01 0.06 -0.09 -0.04 2.99 2.93 3k4pA1 PRO 357 HA -0.20 -0.06 0.22 -0.51 4.44 3.89 3k4pA1 PRO 357 HB2 0.09 -0.01 -0.05 -0.04 2.28 2.28 3k4pA1 PRO 357 HB3 0.20 0.02 0.02 -0.04 2.02 2.22 3k4pA1 PRO 357 HG2 0.06 0.01 0.03 -0.04 2.03 2.09 3k4pA1 PRO 357 HG3 0.09 0.06 0.03 -0.04 2.03 2.18 3k4pA1 PRO 357 HD2 0.02 0.06 0.11 -0.04 3.68 3.83 3k4pA1 PRO 357 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 3k4pA1 LEU 358 H -0.87 0.00 0.09 -0.55 8.37 7.04 3k4pA1 LEU 358 HA -0.09 0.13 0.39 -0.75 4.35 4.02 3k4pA1 LEU 358 HB2 -0.20 -0.04 -0.03 -0.04 1.64 1.33 3k4pA1 LEU 358 HB3 -0.03 0.02 0.04 -0.04 1.64 1.64 3k4pA1 LEU 358 HG -1.26 -0.09 0.01 -0.04 1.64 0.26 3k4pA1 LEU 358 HD13 -0.22 -0.01 -0.12 -0.04 0.93 0.54 3k4pA1 LEU 358 HD23 -0.29 0.06 -0.06 -0.04 0.89 0.56 3k4pA1 SER 359 H 0.07 0.12 0.16 -0.55 8.46 8.27 3k4pA1 SER 359 HA 0.07 0.04 0.45 -0.75 4.49 4.30 3k4pA1 SER 359 HB2 0.04 0.07 0.13 -0.04 3.95 4.14 3k4pA1 SER 359 HB3 0.05 0.15 0.15 -0.04 3.93 4.25 3k4pA1 THR 360 H 0.06 0.14 0.17 -0.55 8.28 8.10 3k4pA1 THR 360 HA 0.05 0.17 0.61 -0.75 4.39 4.47 3k4pA1 THR 360 HB -0.00 -0.01 0.13 -0.04 4.32 4.39 3k4pA1 THR 360 HG23 -0.20 0.02 0.02 -0.04 1.22 1.02 3k4pA1 THR 361 H 0.14 -0.10 -0.32 -0.55 8.28 7.46 3k4pA1 THR 361 HA 0.29 0.25 0.69 -0.75 4.39 4.87 3k4pA1 THR 361 HB 0.09 0.04 -0.03 -0.04 4.32 4.38 3k4pA1 THR 361 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 3k4pA1 THR 362 H 0.11 -0.02 0.01 -0.55 8.28 7.83 3k4pA1 THR 362 HA 0.13 0.20 0.89 -0.75 4.39 4.86 3k4pA1 THR 362 HB -0.05 0.12 -0.11 -0.04 4.32 4.24 3k4pA1 THR 362 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 3k4pA1 VAL 363 H -0.06 0.12 0.07 -0.55 8.24 7.81 3k4pA1 VAL 363 HA -1.43 0.06 0.51 -0.75 4.13 2.52 3k4pA1 VAL 363 HB -0.18 -0.03 0.05 -0.04 2.12 1.92 3k4pA1 VAL 363 HG13 -0.25 -0.01 -0.22 -0.04 0.97 0.45 3k4pA1 VAL 363 HG23 -0.05 0.01 0.00 -0.04 0.95 0.87 3k4pA1 GLU 364 H -1.43 0.22 0.16 -0.55 8.60 7.00 3k4pA1 GLU 364 HA -0.19 0.11 0.85 -0.75 4.29 4.31 3k4pA1 GLU 364 HB2 0.08 0.01 0.13 -0.04 2.09 2.27 3k4pA1 GLU 364 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.91 3k4pA1 GLU 364 HG2 -0.10 0.05 -0.05 -0.04 2.34 2.21 3k4pA1 GLU 364 HG3 -0.13 0.10 -0.17 -0.04 2.34 2.09 3k4pA1 ASN 365 H -0.11 0.12 0.08 -0.55 8.53 8.08 3k4pA1 ASN 365 HA -0.11 0.17 0.45 -0.75 4.76 4.52 3k4pA1 ASN 365 HB2 -0.08 -0.03 0.18 -0.04 2.88 2.92 3k4pA1 ASN 365 HB3 -0.07 0.09 0.11 -0.04 2.79 2.87 3k4pA1 ASN 365 HD21 -0.03 0.06 0.04 -0.04 7.03 7.06 3k4pA1 ASN 365 HD22 -0.04 0.06 0.05 -0.04 7.74 7.77 3k4pA1 ILE 366 H -0.18 0.18 0.14 -0.55 8.25 7.83 3k4pA1 ILE 366 HA -0.30 0.19 0.22 -0.75 4.18 3.55 3k4pA1 ILE 366 HB -0.71 0.01 0.05 -0.04 1.89 1.20 3k4pA1 ILE 366 HG12 -2.69 0.10 -0.06 -0.04 1.49 -1.19 3k4pA1 ILE 366 HG13 -0.63 -0.07 0.05 -0.04 1.21 0.52 3k4pA1 ILE 366 HG23 -0.32 0.02 -0.07 -0.04 0.93 0.52 3k4pA1 ILE 366 HD13 -0.81 0.05 -0.34 -0.04 0.88 -0.27 3k4pA1 THR 367 H -0.09 -0.02 -0.31 -0.55 8.28 7.30 3k4pA1 THR 367 HA -0.02 0.20 0.66 -0.75 4.39 4.47 3k4pA1 THR 367 HB -0.02 -0.08 0.06 -0.04 4.32 4.23 3k4pA1 THR 367 HG23 0.01 0.04 -0.05 -0.04 1.22 1.17 3k4pA1 GLN 368 H -0.05 -0.02 -0.11 -0.55 8.47 7.75 3k4pA1 GLN 368 HA -0.01 0.09 0.34 -0.75 4.36 4.02 3k4pA1 GLN 368 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 3k4pA1 GLN 368 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 3k4pA1 GLN 368 HG2 -0.03 0.07 0.06 -0.04 2.40 2.46 3k4pA1 GLN 368 HG3 -0.04 -0.15 0.10 -0.04 2.39 2.26 3k4pA1 GLN 368 HE21 -0.05 0.06 0.07 -0.04 6.97 7.01 3k4pA1 GLN 368 HE22 -0.03 0.05 0.05 -0.04 7.69 7.72 3k4pA1 THR 369 H -0.04 0.30 -0.44 -0.55 8.28 7.55 3k4pA1 THR 369 HA 0.00 0.17 0.56 -0.75 4.39 4.37 3k4pA1 THR 369 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 3k4pA1 THR 369 HG23 0.04 0.01 -0.06 -0.04 1.22 1.16 3k4pA1 ASP 370 H 0.01 0.49 -0.56 -0.55 8.40 7.79 3k4pA1 ASP 370 HA 0.06 0.03 0.33 -0.75 4.63 4.30 3k4pA1 ASP 370 HB2 0.07 0.08 -0.11 -0.04 2.71 2.70 3k4pA1 ASP 370 HB3 0.12 0.01 -0.14 -0.04 2.70 2.65 3k4pA1 GLY 371 H -0.02 0.46 -0.06 -0.55 8.43 8.26 3k4pA1 GLY 371 HA2 0.01 -0.05 0.25 -0.51 4.01 3.71 3k4pA1 GLY 371 HA3 0.27 0.17 0.46 -0.51 4.01 4.40 3k4pA1 PHE 372 H 0.12 0.24 -0.39 -0.55 8.34 7.75 3k4pA1 PHE 372 HA -0.23 0.26 1.04 -0.75 4.62 4.94 3k4pA1 PHE 372 HB2 -0.40 0.09 -0.05 -0.04 3.15 2.75 3k4pA1 PHE 372 HB3 -0.12 0.04 0.06 -0.04 3.06 3.00 3k4pA1 PHE 372 HD2 -0.66 0.06 -0.17 -0.04 7.28 6.46 3k4pA1 PHE 372 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.21 3k4pA1 PHE 372 HZ 0.08 -0.08 -0.15 -0.04 7.32 7.12 3k4pA1 SER 373 H -0.84 0.44 0.11 -0.55 8.46 7.63 3k4pA1 SER 373 HA -0.72 0.09 0.21 -0.75 4.49 3.31 3k4pA1 SER 373 HB2 -0.24 -0.04 0.13 -0.04 3.95 3.75 3k4pA1 SER 373 HB3 -0.41 0.23 -0.08 -0.04 3.93 3.63 3k4pA1 SER 374 H -0.29 0.17 0.09 -0.55 8.46 7.89 3k4pA1 SER 374 HA -0.19 0.10 0.40 -0.75 4.49 4.04 3k4pA1 SER 374 HB2 -0.09 -0.04 0.04 -0.04 3.95 3.81 3k4pA1 SER 374 HB3 -0.09 0.02 -0.26 -0.04 3.93 3.56 3k4pA1 ALA 375 H -0.02 0.04 -0.19 -0.55 8.40 7.68 3k4pA1 ALA 375 HA 0.07 0.25 0.14 -0.75 4.34 4.05 3k4pA1 ALA 375 HB3 0.31 -0.03 0.08 -0.04 1.41 1.72 3k4pA1 TRP 376 H 0.20 -0.08 -0.41 -0.55 7.97 7.13 3k4pA1 TRP 376 HA -0.26 0.20 0.62 -0.75 4.62 4.42 3k4pA1 TRP 376 HB2 -0.17 -0.14 -0.06 -0.04 3.23 2.82 3k4pA1 TRP 376 HB3 -0.09 0.15 0.05 -0.04 3.23 3.31 3k4pA1 TRP 376 HD1 0.12 -0.13 -0.29 -0.04 7.22 6.88 3k4pA1 TRP 376 HE1 0.19 -0.01 -0.08 -0.04 10.20 10.25 3k4pA1 TRP 376 HE3 0.02 0.15 0.01 -0.04 7.59 7.73 3k4pA1 TRP 376 HZ2 0.08 -0.04 -0.04 -0.04 7.44 7.40 3k4pA1 TRP 376 HZ3 0.04 0.07 -0.01 -0.04 7.13 7.19 3k4pA1 TRP 376 HH2 0.05 0.01 -0.01 -0.04 7.19 7.19 3k4pA1 THR 377 H -0.06 0.20 -0.49 -0.55 8.28 7.38 3k4pA1 THR 377 HA 0.01 0.28 1.07 -0.75 4.39 4.99 3k4pA1 THR 377 HB 0.04 -0.04 -0.05 -0.04 4.32 4.23 3k4pA1 THR 377 HG23 -0.15 -0.01 -0.15 -0.04 1.22 0.87 3k4pA1 VAL 378 H -0.06 0.37 0.16 -0.55 8.24 8.16 3k4pA1 VAL 378 HA -0.03 0.24 0.97 -0.75 4.13 4.56 3k4pA1 VAL 378 HB -0.04 -0.11 0.19 -0.04 2.12 2.12 3k4pA1 VAL 378 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 3k4pA1 VAL 378 HG23 -0.03 -0.04 0.07 -0.04 0.95 0.91 3k4pA1 PRO 379 HA -0.06 0.02 0.48 -0.51 4.44 4.36 3k4pA1 PRO 379 HB2 0.12 0.11 -0.21 -0.04 2.28 2.25 3k4pA1 PRO 379 HB3 0.02 0.06 -0.00 -0.04 2.02 2.06 3k4pA1 PRO 379 HG2 0.09 -0.07 -0.17 -0.04 2.03 1.84 3k4pA1 PRO 379 HG3 -0.21 0.13 -0.05 -0.04 2.03 1.87 3k4pA1 PRO 379 HD2 -0.04 0.25 -0.62 -0.04 3.68 3.23 3k4pA1 PRO 379 HD3 -0.08 0.14 -0.41 -0.04 3.65 3.25 3k4pA1 PHE 380 H 0.03 0.60 0.05 -0.55 8.34 8.47 3k4pA1 PHE 380 HA 0.04 0.07 0.48 -0.75 4.62 4.46 3k4pA1 PHE 380 HB2 0.19 -0.02 0.05 -0.04 3.15 3.34 3k4pA1 PHE 380 HB3 0.15 -0.19 -0.06 -0.04 3.06 2.92 3k4pA1 PHE 380 HD2 0.16 0.06 -0.29 -0.04 7.28 7.17 3k4pA1 PHE 380 HE2 0.15 0.02 -0.02 -0.04 7.38 7.49 3k4pA1 PHE 380 HZ 0.18 -0.01 0.03 -0.04 7.32 7.48 3k4pA1 ALA 381 H 0.14 0.65 0.20 -0.55 8.40 8.85 3k4pA1 ALA 381 HA 0.04 0.22 0.10 -0.75 4.34 3.95 3k4pA1 ALA 381 HB3 0.07 -0.01 -0.09 -0.04 1.41 1.34 3k4pA1 SER 382 H 0.02 0.30 -0.46 -0.55 8.46 7.78 3k4pA1 SER 382 HA 0.01 0.02 0.34 -0.75 4.49 4.11 3k4pA1 SER 382 HB2 -0.04 0.24 0.09 -0.04 3.95 4.19 3k4pA1 SER 382 HB3 -0.01 0.10 -0.01 -0.04 3.93 3.98 3k4pA1 ARG 383 H -0.15 0.16 0.24 -0.55 8.46 8.16 3k4pA1 ARG 383 HA -0.19 0.33 0.92 -0.75 4.34 4.65 3k4pA1 ARG 383 HB2 -0.22 0.03 0.02 -0.04 1.90 1.69 3k4pA1 ARG 383 HB3 -0.20 0.11 -0.13 -0.04 1.80 1.54 3k4pA1 ARG 383 HG2 -0.66 -0.10 -0.09 -0.04 1.67 0.78 3k4pA1 ARG 383 HG3 -0.30 0.03 -0.07 -0.04 1.67 1.29 3k4pA1 ARG 383 HD2 -0.29 -0.11 0.14 -0.04 3.22 2.92 3k4pA1 ARG 383 HD3 -0.42 -0.02 -0.05 -0.04 3.22 2.69 3k4pA1 LEU 384 H -0.15 0.79 0.41 -0.55 8.37 8.88 3k4pA1 LEU 384 HA -0.12 0.29 1.11 -0.75 4.35 4.87 3k4pA1 LEU 384 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 3k4pA1 LEU 384 HB3 -0.05 -0.08 0.24 -0.04 1.64 1.71 3k4pA1 LEU 384 HG 0.07 -0.01 -0.39 -0.04 1.64 1.27 3k4pA1 LEU 384 HD13 0.04 0.04 -0.06 -0.04 0.93 0.91 3k4pA1 LEU 384 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.80 3k4pA1 TYR 385 H -0.02 0.56 0.30 -0.55 8.29 8.59 3k4pA1 TYR 385 HA 0.09 0.35 1.25 -0.75 4.56 5.50 3k4pA1 TYR 385 HB2 0.16 -0.11 0.14 -0.04 3.06 3.20 3k4pA1 TYR 385 HB3 0.22 0.10 -0.03 -0.04 2.98 3.22 3k4pA1 TYR 385 HD2 0.18 0.05 -0.06 -0.04 7.15 7.28 3k4pA1 TYR 385 HE2 0.18 0.00 -0.09 -0.04 6.85 6.90 3k4pA1 VAL 386 H 0.20 0.61 0.30 -0.55 8.24 8.80 3k4pA1 VAL 386 HA 0.10 0.23 1.17 -0.75 4.13 4.88 3k4pA1 VAL 386 HB 0.25 -0.08 0.16 -0.04 2.12 2.41 3k4pA1 VAL 386 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 3k4pA1 VAL 386 HG23 0.13 -0.01 -0.10 -0.04 0.95 0.93 3k4pA1 GLU 387 H 0.08 0.94 0.40 -0.55 8.60 9.47 3k4pA1 GLU 387 HA 0.19 0.33 0.95 -0.75 4.29 5.01 3k4pA1 GLU 387 HB2 0.10 -0.07 -0.05 -0.04 2.09 2.03 3k4pA1 GLU 387 HB3 0.10 0.09 0.20 -0.04 1.99 2.34 3k4pA1 GLU 387 HG2 0.19 -0.05 -0.29 -0.04 2.34 2.14 3k4pA1 GLU 387 HG3 0.11 0.08 -0.03 -0.04 2.34 2.45 3k4pA1 MET 388 H 0.18 0.50 0.32 -0.55 8.47 8.93 3k4pA1 MET 388 HA -0.02 0.27 0.74 -0.75 4.52 4.76 3k4pA1 MET 388 HB2 -0.16 0.02 -0.11 -0.04 2.15 1.86 3k4pA1 MET 388 HB3 0.12 -0.02 0.06 -0.04 2.03 2.15 3k4pA1 MET 388 HG2 -0.00 -0.01 -0.09 -0.04 2.63 2.49 3k4pA1 MET 388 HG3 -0.06 -0.04 -0.08 -0.04 2.56 2.34 3k4pA1 MET 388 HE3 -0.28 0.04 -0.01 -0.04 2.10 1.81 3k4pA1 MET 389 H 0.01 0.57 0.31 -0.55 8.47 8.82 3k4pA1 MET 389 HA 0.04 0.15 1.11 -0.75 4.52 5.07 3k4pA1 MET 389 HB2 0.02 -0.06 -0.28 -0.04 2.15 1.79 3k4pA1 MET 389 HB3 0.04 -0.01 -0.22 -0.04 2.03 1.80 3k4pA1 MET 389 HG2 0.01 0.15 -0.05 -0.04 2.63 2.69 3k4pA1 MET 389 HG3 0.01 -0.08 -0.30 -0.04 2.56 2.14 3k4pA1 MET 389 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 3k4pA1 GLN 390 H 0.02 0.88 0.39 -0.55 8.47 9.22 3k4pA1 GLN 390 HA 0.01 0.17 0.99 -0.75 4.36 4.77 3k4pA1 GLN 390 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 3k4pA1 GLN 390 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 3k4pA1 GLN 390 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3k4pA1 GLN 390 HG3 0.01 0.09 0.04 -0.04 2.39 2.49 3k4pA1 GLN 390 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.87 3k4pA1 GLN 390 HE22 0.01 0.15 -0.02 -0.04 7.69 7.79 3k4pA1 CYS 391 H 0.01 0.31 0.15 -0.55 8.50 8.42 3k4pA1 CYS 391 HA 0.00 0.27 0.98 -0.75 4.58 5.08 3k4pA1 CYS 391 HB2 0.00 0.02 -0.04 -0.04 2.97 2.91 3k4pA1 CYS 391 HB3 0.00 -0.11 -0.05 -0.04 2.97 2.77 3k4pA1 GLN 392 H 0.00 0.14 0.05 -0.55 8.47 8.11 3k4pA1 GLN 392 HA 0.00 0.11 0.39 -0.75 4.36 4.11 3k4pA1 ALA 393 H -0.00 0.04 -0.07 -0.55 8.40 7.82 3k4pA1 ALA 393 HA 0.00 0.13 0.17 -0.75 4.34 3.89 3k4pA1 ALA 393 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 3k4pA1 GLU 394 H 0.00 0.41 -0.56 -0.55 8.60 7.91 3k4pA1 GLU 394 HA 0.00 0.09 0.86 -0.75 4.29 4.49 3k4pA1 GLU 394 HB2 0.00 0.01 -0.21 -0.04 2.09 1.85 3k4pA1 GLU 394 HB3 0.00 -0.04 -0.10 -0.04 1.99 1.81 3k4pA1 GLU 394 HG2 0.00 0.05 -0.10 -0.04 2.34 2.25 3k4pA1 GLU 394 HG3 0.00 -0.02 -0.35 -0.04 2.34 1.93 3k4pA1 GLN 395 H 0.00 0.08 0.17 -0.55 8.47 8.18 3k4pA1 GLN 395 HA 0.00 0.15 0.45 -0.75 4.36 4.21 3k4pA1 GLU 396 H 0.01 -0.05 -0.09 -0.55 8.60 7.92 3k4pA1 GLU 396 HA 0.01 0.20 0.53 -0.75 4.29 4.28 3k4pA1 GLU 396 HB2 0.01 -0.09 0.08 -0.04 2.09 2.04 3k4pA1 GLU 396 HB3 0.01 0.05 -0.03 -0.04 1.99 1.97 3k4pA1 GLU 396 HG2 0.01 0.11 0.05 -0.04 2.34 2.47 3k4pA1 GLU 396 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 3k4pA1 PRO 397 HA 0.01 0.25 0.67 -0.51 4.44 4.85 3k4pA1 PRO 397 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.22 3k4pA1 PRO 397 HB3 0.02 0.09 0.05 -0.04 2.02 2.14 3k4pA1 PRO 397 HG2 0.01 0.06 0.12 -0.04 2.03 2.18 3k4pA1 PRO 397 HG3 0.03 0.12 0.12 -0.04 2.03 2.26 3k4pA1 PRO 397 HD2 0.01 -0.10 0.25 -0.04 3.68 3.80 3k4pA1 PRO 397 HD3 0.02 0.17 0.28 -0.04 3.65 4.07 3k4pA1 LEU 398 H -0.01 0.65 0.38 -0.55 8.37 8.85 3k4pA1 LEU 398 HA -0.02 0.09 0.85 -0.75 4.35 4.50 3k4pA1 LEU 398 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 3k4pA1 LEU 398 HB3 -0.02 0.02 -0.14 -0.04 1.64 1.45 3k4pA1 LEU 398 HG -0.00 0.08 -0.07 -0.04 1.64 1.61 3k4pA1 LEU 398 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3k4pA1 LEU 398 HD23 -0.00 -0.02 -0.28 -0.04 0.89 0.54 3k4pA1 VAL 399 H -0.09 0.76 0.31 -0.55 8.24 8.67 3k4pA1 VAL 399 HA -0.12 0.29 0.88 -0.75 4.13 4.42 3k4pA1 VAL 399 HB -0.37 -0.08 0.13 -0.04 2.12 1.76 3k4pA1 VAL 399 HG13 -0.63 0.02 -0.13 -0.04 0.97 0.19 3k4pA1 VAL 399 HG23 -0.14 -0.01 -0.05 -0.04 0.95 0.71 3k4pA1 ARG 400 H -0.07 0.67 0.34 -0.55 8.46 8.85 3k4pA1 ARG 400 HA -0.10 0.16 0.70 -0.75 4.34 4.34 3k4pA1 ARG 400 HB2 -0.03 -0.02 -0.17 -0.04 1.90 1.65 3k4pA1 ARG 400 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.67 3k4pA1 ARG 400 HG2 0.03 -0.02 -0.31 -0.04 1.67 1.33 3k4pA1 ARG 400 HG3 -0.01 0.02 0.02 -0.04 1.67 1.65 3k4pA1 ARG 400 HD2 0.01 0.07 -0.08 -0.04 3.22 3.19 3k4pA1 ARG 400 HD3 0.00 -0.05 -0.11 -0.04 3.22 3.03 3k4pA1 VAL 401 H -0.04 0.30 0.20 -0.55 8.24 8.14 3k4pA1 VAL 401 HA 0.04 0.32 1.13 -0.75 4.13 4.86 3k4pA1 VAL 401 HB -0.06 0.08 0.16 -0.04 2.12 2.25 3k4pA1 VAL 401 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 3k4pA1 VAL 401 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.75 3k4pA1 LEU 402 H 0.11 0.58 0.37 -0.55 8.37 8.88 3k4pA1 LEU 402 HA 0.03 0.39 1.02 -0.75 4.35 5.03 3k4pA1 LEU 402 HB2 0.16 -0.08 0.03 -0.04 1.64 1.70 3k4pA1 LEU 402 HB3 0.05 -0.12 -0.23 -0.04 1.64 1.30 3k4pA1 LEU 402 HG 0.07 0.08 -0.26 -0.04 1.64 1.48 3k4pA1 LEU 402 HD13 0.19 -0.02 -0.23 -0.04 0.93 0.83 3k4pA1 LEU 402 HD23 0.12 0.02 -0.18 -0.04 0.89 0.81 3k4pA1 VAL 403 H -0.01 0.77 0.22 -0.55 8.24 8.67 3k4pA1 VAL 403 HA -0.05 0.17 1.10 -0.75 4.13 4.60 3k4pA1 VAL 403 HB 0.07 0.05 0.16 -0.04 2.12 2.37 3k4pA1 VAL 403 HG13 0.10 0.03 0.04 -0.04 0.97 1.10 3k4pA1 VAL 403 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 3k4pA1 ASN 404 H -0.13 0.68 0.33 -0.55 8.53 8.86 3k4pA1 ASN 404 HA -0.00 0.03 0.37 -0.75 4.76 4.40 3k4pA1 ASN 404 HB2 -0.19 0.20 0.17 -0.04 2.88 3.03 3k4pA1 ASN 404 HB3 0.00 -0.04 0.23 -0.04 2.79 2.95 3k4pA1 ASN 404 HD21 -0.05 0.24 -0.11 -0.04 7.03 7.08 3k4pA1 ASN 404 HD22 -0.09 0.31 -0.22 -0.04 7.74 7.70 3k4pA1 ASP 405 H -0.08 0.13 -0.33 -0.55 8.40 7.57 3k4pA1 ASP 405 HA 0.05 0.05 0.16 -0.75 4.63 4.13 3k4pA1 ASP 405 HB2 -0.01 -0.05 0.18 -0.04 2.71 2.79 3k4pA1 ASP 405 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 3k4pA1 ARG 406 H -0.06 0.29 -0.53 -0.55 8.46 7.61 3k4pA1 ARG 406 HA -0.03 0.14 0.75 -0.75 4.34 4.44 3k4pA1 ARG 406 HB2 -0.14 -0.01 -0.03 -0.04 1.90 1.68 3k4pA1 ARG 406 HB3 -0.03 0.13 0.13 -0.04 1.80 1.99 3k4pA1 ARG 406 HG2 0.04 0.23 -0.28 -0.04 1.67 1.62 3k4pA1 ARG 406 HG3 0.02 -0.06 -0.02 -0.04 1.67 1.56 3k4pA1 ARG 406 HD2 0.08 -0.06 -0.02 -0.04 3.22 3.18 3k4pA1 ARG 406 HD3 0.18 0.03 -0.00 -0.04 3.22 3.38 3k4pA1 VAL 407 H 0.01 0.19 0.10 -0.55 8.24 7.99 3k4pA1 VAL 407 HA 0.02 0.16 0.70 -0.75 4.13 4.26 3k4pA1 VAL 407 HB 0.01 -0.11 0.02 -0.04 2.12 2.01 3k4pA1 VAL 407 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 3k4pA1 VAL 407 HG23 0.02 0.04 -0.22 -0.04 0.95 0.75 3k4pA1 VAL 408 H -0.01 0.59 0.31 -0.55 8.24 8.58 3k4pA1 VAL 408 HA -0.01 0.17 0.91 -0.75 4.13 4.45 3k4pA1 VAL 408 HB -0.06 -0.07 0.07 -0.04 2.12 2.01 3k4pA1 VAL 408 HG13 -0.22 0.00 -0.07 -0.04 0.97 0.64 3k4pA1 VAL 408 HG23 0.01 0.01 -0.12 -0.04 0.95 0.82 3k4pA1 PRO 409 HA -0.07 0.07 0.53 -0.51 4.44 4.46 3k4pA1 PRO 409 HB2 -0.18 0.05 0.04 -0.04 2.28 2.15 3k4pA1 PRO 409 HB3 -0.09 -0.03 0.06 -0.04 2.02 1.92 3k4pA1 PRO 409 HG2 -0.03 0.00 0.06 -0.04 2.03 2.03 3k4pA1 PRO 409 HG3 -0.03 -0.01 0.01 -0.04 2.03 1.97 3k4pA1 PRO 409 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 3k4pA1 PRO 409 HD3 -0.00 0.24 0.16 -0.04 3.65 4.01 3k4pA1 LEU 410 H -0.08 0.34 0.26 -0.55 8.37 8.35 3k4pA1 LEU 410 HA 0.03 0.05 0.36 -0.75 4.35 4.04 3k4pA1 LEU 410 HB2 0.00 -0.10 -0.08 -0.04 1.64 1.42 3k4pA1 LEU 410 HB3 0.18 0.06 0.02 -0.04 1.64 1.86 3k4pA1 LEU 410 HG -0.12 0.25 0.25 -0.04 1.64 1.98 3k4pA1 LEU 410 HD13 -0.45 -0.04 -0.03 -0.04 0.93 0.37 3k4pA1 LEU 410 HD23 -0.11 0.01 0.01 -0.04 0.89 0.76 3k4pA1 HIS 411 H 0.18 0.24 0.17 -0.55 8.41 8.46 3k4pA1 HIS 411 HA 0.03 0.14 0.86 -0.75 4.63 4.91 3k4pA1 HIS 411 HB2 0.01 0.13 0.11 -0.04 3.26 3.47 3k4pA1 HIS 411 HB3 0.01 -0.06 0.09 -0.04 3.20 3.21 3k4pA1 HIS 411 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 3k4pA1 HIS 411 HE1 -0.04 0.06 -0.09 -0.04 7.75 7.63 3k4pA1 GLY 412 H 0.12 0.16 0.15 -0.55 8.43 8.31 3k4pA1 GLY 412 HA2 0.05 -0.01 0.34 -0.51 4.01 3.88 3k4pA1 GLY 412 HA3 0.05 0.18 0.48 -0.51 4.01 4.20 3k4pA1 CYS 413 H 0.06 0.17 -0.28 -0.55 8.50 7.90 3k4pA1 CYS 413 HA 0.04 0.13 0.48 -0.75 4.58 4.47 3k4pA1 CYS 413 HB2 0.07 -0.10 -0.20 -0.04 2.97 2.70 3k4pA1 CYS 413 HB3 0.08 0.29 -0.39 -0.04 2.97 2.91 3k4pA1 PRO 414 HA 0.01 0.10 0.40 -0.51 4.44 4.44 3k4pA1 PRO 414 HB2 0.01 -0.03 0.19 -0.04 2.28 2.42 3k4pA1 PRO 414 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 3k4pA1 PRO 414 HG2 0.02 -0.01 0.08 -0.04 2.03 2.07 3k4pA1 PRO 414 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 3k4pA1 PRO 414 HD2 0.03 0.01 0.10 -0.04 3.68 3.78 3k4pA1 PRO 414 HD3 0.03 0.16 0.14 -0.04 3.65 3.94 3k4pA1 VAL 415 H -0.01 0.33 0.25 -0.55 8.24 8.26 3k4pA1 VAL 415 HA -0.02 0.15 0.27 -0.75 4.13 3.78 3k4pA1 VAL 415 HB -0.04 0.11 -0.10 -0.04 2.12 2.04 3k4pA1 VAL 415 HG13 -0.07 -0.04 -0.26 -0.04 0.97 0.57 3k4pA1 VAL 415 HG23 -0.08 0.00 0.05 -0.04 0.95 0.88 3k4pA1 ASP 416 H -0.02 0.36 0.27 -0.55 8.40 8.46 3k4pA1 ASP 416 HA -0.01 0.20 0.74 -0.75 4.63 4.81 3k4pA1 ASP 416 HB2 -0.01 -0.08 0.20 -0.04 2.71 2.78 3k4pA1 ASP 416 HB3 -0.01 0.12 0.11 -0.04 2.70 2.88 3k4pA1 ALA 417 H -0.01 0.17 0.13 -0.55 8.40 8.15 3k4pA1 ALA 417 HA -0.01 0.18 0.42 -0.75 4.34 4.18 3k4pA1 ALA 417 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3k4pA1 LEU 418 H -0.01 -0.03 -0.39 -0.55 8.37 7.39 3k4pA1 LEU 418 HA -0.01 0.23 0.73 -0.75 4.35 4.55 3k4pA1 LEU 418 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.53 3k4pA1 LEU 418 HB3 -0.01 0.13 0.11 -0.04 1.64 1.84 3k4pA1 LEU 418 HG -0.00 -0.15 -0.11 -0.04 1.64 1.34 3k4pA1 LEU 418 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 3k4pA1 LEU 418 HD23 -0.00 0.05 -0.04 -0.04 0.89 0.86 3k4pA1 GLY 419 H -0.02 0.30 -0.37 -0.55 8.43 7.79 3k4pA1 GLY 419 HA2 -0.04 0.06 0.26 -0.51 4.01 3.78 3k4pA1 GLY 419 HA3 -0.03 0.16 0.46 -0.51 4.01 4.09 3k4pA1 ARG 420 H -0.03 -0.11 -0.13 -0.55 8.46 7.63 3k4pA1 ARG 420 HA -0.07 0.36 0.67 -0.75 4.34 4.54 3k4pA1 ARG 420 HB2 -0.03 -0.16 -0.13 -0.04 1.90 1.54 3k4pA1 ARG 420 HB3 -0.05 0.13 -0.14 -0.04 1.80 1.70 3k4pA1 ARG 420 HG2 -0.03 0.10 -0.26 -0.04 1.67 1.45 3k4pA1 ARG 420 HG3 -0.02 -0.07 -0.35 -0.04 1.67 1.19 3k4pA1 ARG 420 HD2 -0.01 0.01 -0.22 -0.04 3.22 2.96 3k4pA1 ARG 420 HD3 -0.01 0.07 -0.14 -0.04 3.22 3.10 3k4pA1 CYS 421 H -0.10 0.45 0.28 -0.55 8.50 8.58 3k4pA1 CYS 421 HA -0.00 0.25 0.81 -0.75 4.58 4.89 3k4pA1 CYS 421 HB2 0.04 0.02 -0.04 -0.04 2.97 2.96 3k4pA1 CYS 421 HB3 0.08 -0.00 -0.10 -0.04 2.97 2.90 3k4pA1 THR 422 H 0.02 0.15 0.09 -0.55 8.28 7.99 3k4pA1 THR 422 HA 0.00 0.25 0.65 -0.75 4.39 4.53 3k4pA1 THR 422 HB 0.01 0.05 0.09 -0.04 4.32 4.44 3k4pA1 THR 422 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 3k4pA1 ARG 423 H 0.00 0.77 0.33 -0.55 8.46 9.01 3k4pA1 ARG 423 HA 0.06 0.07 0.32 -0.75 4.34 4.03 3k4pA1 ARG 423 HB2 -0.03 0.07 0.06 -0.04 1.90 1.96 3k4pA1 ARG 423 HB3 -0.00 -0.04 0.14 -0.04 1.80 1.86 3k4pA1 ARG 423 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.54 3k4pA1 ARG 423 HG3 -0.09 0.13 -0.03 -0.04 1.67 1.64 3k4pA1 ARG 423 HD2 -0.00 -0.12 -0.36 -0.04 3.22 2.70 3k4pA1 ARG 423 HD3 -0.06 0.15 -0.24 -0.04 3.22 3.03 3k4pA1 ASP 424 H 0.03 0.10 -0.13 -0.55 8.40 7.85 3k4pA1 ASP 424 HA 0.02 0.13 0.29 -0.75 4.63 4.32 3k4pA1 ASP 424 HB2 0.02 -0.06 0.08 -0.04 2.71 2.71 3k4pA1 ASP 424 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 3k4pA1 SER 425 H 0.05 0.10 -0.32 -0.55 8.46 7.74 3k4pA1 SER 425 HA 0.02 0.10 0.46 -0.75 4.49 4.32 3k4pA1 SER 425 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 3k4pA1 SER 425 HB3 0.03 -0.06 0.06 -0.04 3.93 3.92 3k4pA1 PHE 426 H 0.18 0.55 -0.12 -0.55 8.34 8.40 3k4pA1 PHE 426 HA -0.01 0.06 0.47 -0.75 4.62 4.39 3k4pA1 PHE 426 HB2 -0.02 -0.04 -0.03 -0.04 3.15 3.01 3k4pA1 PHE 426 HB3 -0.03 0.10 0.06 -0.04 3.06 3.15 3k4pA1 PHE 426 HD2 -0.03 -0.01 -0.09 -0.04 7.28 7.12 3k4pA1 PHE 426 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.31 3k4pA1 PHE 426 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 3k4pA1 VAL 427 H 0.06 0.52 -0.22 -0.55 8.24 8.05 3k4pA1 VAL 427 HA -0.22 0.04 0.34 -0.75 4.13 3.54 3k4pA1 VAL 427 HB -0.01 0.05 0.13 -0.04 2.12 2.25 3k4pA1 VAL 427 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 3k4pA1 VAL 427 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 3k4pA1 ARG 428 H -0.03 0.48 -0.06 -0.55 8.46 8.30 3k4pA1 ARG 428 HA -0.04 -0.02 0.35 -0.75 4.34 3.88 3k4pA1 ARG 428 HB2 -0.01 0.00 0.15 -0.04 1.90 2.00 3k4pA1 ARG 428 HB3 -0.01 0.06 0.18 -0.04 1.80 1.99 3k4pA1 ARG 428 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 3k4pA1 ARG 428 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 3k4pA1 ARG 428 HD2 0.00 -0.05 0.01 -0.04 3.22 3.15 3k4pA1 ARG 428 HD3 0.00 0.08 -0.04 -0.04 3.22 3.22 3k4pA1 GLY 429 H -0.09 0.42 -0.51 -0.55 8.43 7.70 3k4pA1 GLY 429 HA2 -0.03 -0.02 0.51 -0.51 4.01 3.96 3k4pA1 GLY 429 HA3 -0.07 0.12 0.33 -0.51 4.01 3.88 3k4pA1 LEU 430 H -0.17 0.67 -0.38 -0.55 8.37 7.93 3k4pA1 LEU 430 HA -0.06 0.09 0.67 -0.75 4.35 4.30 3k4pA1 LEU 430 HB2 -0.19 0.12 0.19 -0.04 1.64 1.72 3k4pA1 LEU 430 HB3 -0.10 -0.17 0.21 -0.04 1.64 1.53 3k4pA1 LEU 430 HG -0.72 0.29 0.03 -0.04 1.64 1.19 3k4pA1 LEU 430 HD13 -0.37 -0.04 -0.01 -0.04 0.93 0.48 3k4pA1 LEU 430 HD23 -0.22 0.03 -0.03 -0.04 0.89 0.63 3k4pA1 SER 431 H -0.01 0.39 -0.67 -0.55 8.46 7.63 3k4pA1 SER 431 HA -0.02 0.06 0.42 -0.75 4.49 4.20 3k4pA1 SER 431 HB2 0.02 -0.06 -0.03 -0.04 3.95 3.84 3k4pA1 SER 431 HB3 -0.00 0.11 0.09 -0.04 3.93 4.09 3k4pA1 PHE 432 H 0.16 0.25 -0.13 -0.55 8.34 8.06 3k4pA1 PHE 432 HA -0.00 0.05 0.45 -0.75 4.62 4.37 3k4pA1 PHE 432 HB2 -0.00 0.05 0.11 -0.04 3.15 3.26 3k4pA1 PHE 432 HB3 -0.01 0.08 0.13 -0.04 3.06 3.23 3k4pA1 PHE 432 HD2 0.01 0.08 -0.03 -0.04 7.28 7.30 3k4pA1 PHE 432 HE2 0.02 0.07 -0.19 -0.04 7.38 7.24 3k4pA1 PHE 432 HZ 0.01 -0.08 -0.14 -0.04 7.32 7.07 3k4pA1 ALA 433 H 0.13 0.26 -0.12 -0.55 8.40 8.12 3k4pA1 ALA 433 HA -0.21 -0.11 0.32 -0.75 4.34 3.60 3k4pA1 ALA 433 HB3 0.01 0.08 0.09 -0.04 1.41 1.55 3k4pA1 ARG 434 H -0.05 0.43 -0.31 -0.55 8.46 7.98 3k4pA1 ARG 434 HA -0.05 0.06 0.25 -0.75 4.34 3.85 3k4pA1 ARG 434 HB2 -0.04 0.00 0.10 -0.04 1.90 1.92 3k4pA1 ARG 434 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.65 3k4pA1 ARG 434 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.58 3k4pA1 ARG 434 HG3 -0.05 0.10 -0.04 -0.04 1.67 1.63 3k4pA1 ARG 434 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.02 3k4pA1 ARG 434 HD3 -0.04 -0.02 -0.13 -0.04 3.22 2.99 3k4pA1 SER 435 H -0.09 0.51 -0.23 -0.55 8.46 8.10 3k4pA1 SER 435 HA -0.05 0.09 0.61 -0.75 4.49 4.38 3k4pA1 SER 435 HB2 -0.04 -0.08 0.14 -0.04 3.95 3.93 3k4pA1 SER 435 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.92 3k4pA1 GLY 436 H -0.14 0.42 -0.42 -0.55 8.43 7.74 3k4pA1 GLY 436 HA2 -0.12 -0.06 0.30 -0.51 4.01 3.62 3k4pA1 GLY 436 HA3 -0.05 0.12 0.80 -0.51 4.01 4.37 3k4pA1 GLY 437 H -0.41 0.52 0.06 -0.55 8.43 8.05 3k4pA1 GLY 437 HA2 -1.29 0.09 0.25 -0.51 4.01 2.55 3k4pA1 GLY 437 HA3 -0.84 -0.07 0.36 -0.51 4.01 2.95 3k4pA1 ASP 438 H -0.00 0.12 0.12 -0.55 8.40 8.08 3k4pA1 ASP 438 HA 0.03 0.23 0.85 -0.75 4.63 4.99 3k4pA1 ASP 438 HB2 0.06 0.03 0.13 -0.04 2.71 2.89 3k4pA1 ASP 438 HB3 0.03 -0.05 0.17 -0.04 2.70 2.80 3k4pA1 TRP 439 H 0.19 0.66 -0.24 -0.55 7.97 8.03 3k4pA1 TRP 439 HA -0.05 0.02 0.28 -0.75 4.62 4.11 3k4pA1 TRP 439 HB2 -0.05 0.07 0.14 -0.04 3.23 3.35 3k4pA1 TRP 439 HB3 -0.01 0.08 0.08 -0.04 3.23 3.33 3k4pA1 TRP 439 HD1 0.16 0.05 -0.12 -0.04 7.22 7.27 3k4pA1 TRP 439 HE1 0.29 0.08 0.03 -0.04 10.20 10.56 3k4pA1 TRP 439 HE3 -0.05 0.12 -0.02 -0.04 7.59 7.59 3k4pA1 TRP 439 HZ2 0.13 0.07 -0.14 -0.04 7.44 7.46 3k4pA1 TRP 439 HZ3 -0.05 0.08 -0.04 -0.04 7.13 7.08 3k4pA1 TRP 439 HH2 0.02 -0.14 -0.08 -0.04 7.19 6.96 3k4pA1 ALA 440 H 0.14 0.20 -0.29 -0.55 8.40 7.91 3k4pA1 ALA 440 HA 0.20 0.08 0.38 -0.75 4.34 4.25 3k4pA1 ALA 440 HB3 0.08 0.03 0.04 -0.04 1.41 1.53 3k4pA1 GLU 441 H -0.06 0.51 -0.46 -0.55 8.60 8.04 3k4pA1 GLU 441 HA -0.05 0.00 0.55 -0.75 4.29 4.04 3k4pA1 GLU 441 HB2 -0.08 0.20 0.07 -0.04 2.09 2.24 3k4pA1 GLU 441 HB3 -0.07 -0.03 0.12 -0.04 1.99 1.97 3k4pA1 GLU 441 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.21 3k4pA1 GLU 441 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.24 3k4pA1 CYS 442 H -0.46 0.57 -0.39 -0.55 8.50 7.67 3k4pA1 CYS 442 HA -0.56 -0.03 0.36 -0.75 4.58 3.59 3k4pA1 CYS 442 HB2 -1.85 0.20 0.14 -0.04 2.97 1.42 3k4pA1 CYS 442 HB3 -1.56 -0.19 0.16 -0.04 2.97 1.34 3k4pA1 PHE 443 H -0.19 0.07 -0.47 -0.55 8.34 7.19 3k4pA1 PHE 443 HA -0.07 0.17 0.85 -0.75 4.62 4.81 3k4pA1 PHE 443 HB2 -0.05 0.04 0.05 -0.04 3.15 3.15 3k4pA1 PHE 443 HB3 -0.03 0.02 0.01 -0.04 3.06 3.01 3k4pA1 PHE 443 HD2 -0.07 0.05 0.00 -0.04 7.28 7.23 3k4pA1 PHE 443 HE2 -0.04 0.06 0.03 -0.04 7.38 7.40 3k4pA1 PHE 443 HZ 0.09 0.03 -0.01 -0.04 7.32 7.40 3k4pA1 ALA 444 H 0.06 0.12 0.03 -0.55 8.40 8.07 3k4pA1 ALA 444 HA 0.03 0.22 0.69 -0.75 4.34 4.52 3k4pA1 ALA 444 HB3 0.02 0.02 0.07 -0.04 1.41 1.48