============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TYR 5 0.840 -14.018 -19.962 116.482 -99.200 -91.000 TYR 19 0.840 -12.698 -26.508 101.955 -99.200 -91.000 TYR 28 0.840 -21.099 -27.997 109.239 -99.200 -91.000 PHE 33 1.000 -8.322 -18.248 113.427 -99.200 -91.000 HIS 47 0.900 -9.939 -7.839 90.752 -99.200 -91.000 TYR 54 0.840 -6.364 1.126 90.602 -99.200 -91.000 PHE 61 1.000 -5.585 -4.087 89.796 -99.200 -91.000 TRP 89 1.040 31.390 -2.314 105.955 -99.200 -91.000 TRP6 89 1.020 30.387 -4.249 105.106 -99.200 -91.000 PHE 94 1.000 29.147 -11.568 95.164 -99.200 -91.000 PHE 95 1.000 26.536 -9.251 103.655 -99.200 -91.000 HIS 125 0.900 -2.976 -10.267 92.720 -99.200 -91.000 TRP 126 1.040 -9.246 -13.248 90.465 -99.200 -91.000 TRP6 126 1.020 -10.144 -15.258 89.694 -99.200 -91.000 PHE 133 1.000 -7.463 -27.648 84.950 -99.200 -91.000 TRP 153 1.040 -13.567 -33.764 87.175 -99.200 -91.000 TRP6 153 1.020 -12.491 -32.008 88.308 -99.200 -91.000 TYR 157 0.840 -14.308 -27.803 85.932 -99.200 -91.000 TYR 163 0.840 -20.471 -22.108 95.247 -99.200 -91.000 PHE 164 1.000 -13.852 -18.075 91.250 -99.200 -91.000 PHE 171 1.000 -14.568 -7.873 78.617 -99.200 -91.000 HIS 177 0.900 -14.043 -10.914 72.446 -99.200 -91.000 TYR 188 0.840 -5.304 -20.850 63.769 -99.200 -91.000 PHE 194 1.000 -8.795 -19.174 67.665 -99.200 -91.000 PHE 208 1.000 -17.150 -0.692 87.562 -99.200 -91.000 TRP 211 1.040 -12.729 -6.765 86.195 -99.200 -91.000 TRP6 211 1.020 -12.439 -8.176 84.339 -99.200 -91.000 PHE 218 1.000 -19.007 -16.402 103.757 -99.200 -91.000 PHE 233 1.000 -16.566 -15.980 108.007 -99.200 -91.000 PHE 236 1.000 -11.508 -14.313 114.873 -99.200 -91.000 HIS 257 0.900 1.124 -21.892 118.284 -99.200 -91.000 HIS 259 0.900 2.928 -14.143 116.233 -99.200 -91.000 PHE 267 1.000 -4.218 -15.421 121.716 -99.200 -91.000 TYR 274 0.840 -8.440 -28.436 113.586 -99.200 -91.000 HIS 282 0.900 3.178 -18.614 102.545 -99.200 -91.000 PHE 292 1.000 0.599 -33.606 108.535 -99.200 -91.000 TYR 313 0.840 5.686 -37.348 92.638 -99.200 -91.000 PHE 321 1.000 3.462 -10.214 77.341 -99.200 -91.000 TYR 349 0.840 -14.640 12.410 57.744 -99.200 -91.000 TYR 353 0.840 -24.317 1.968 60.144 -99.200 -91.000 HIS 362 0.900 -16.888 -5.385 60.262 -99.200 -91.000 TRP 365 1.040 -23.414 -5.532 67.414 -99.200 -91.000 TRP6 365 1.020 -21.050 -5.524 67.773 -99.200 -91.000 TRP 366 1.040 -17.675 -3.236 63.599 -99.200 -91.000 TRP6 366 1.020 -16.227 -5.049 63.968 -99.200 -91.000 HIS 373 0.900 -13.194 6.991 67.332 -99.200 -91.000 HIS 377 0.900 -14.044 11.530 69.789 -99.200 -91.000 PHE 386 1.000 -10.570 8.524 71.333 -99.200 -91.000 PHE 397 1.000 -3.963 -28.969 77.009 -99.200 -91.000 HIS 401 0.900 -5.420 -26.109 69.916 -99.200 -91.000 TRP 403 1.040 -0.384 -24.195 72.633 -99.200 -91.000 TRP6 403 1.020 1.133 -25.824 71.725 -99.200 -91.000 HIS 404 0.900 -6.146 -20.784 78.852 -99.200 -91.000 HIS 408 0.900 -5.100 -11.636 78.204 -99.200 -91.000 PHE 412 1.000 3.060 -4.644 79.194 -99.200 -91.000 TRP 414 1.040 1.037 0.709 78.399 -99.200 -91.000 TRP6 414 1.020 0.835 -1.059 76.838 -99.200 -91.000 TRP 429 1.040 -1.020 -12.016 70.599 -99.200 -91.000 TRP6 429 1.020 -2.336 -13.442 69.231 -99.200 -91.000 PHE 431 1.000 -0.570 -18.996 72.213 -99.200 -91.000 PHE 432 1.000 -1.506 -18.587 80.449 -99.200 -91.000 TRP 444 1.040 14.088 -28.267 99.271 -99.200 -91.000 TRP6 444 1.020 15.663 -27.353 100.732 -99.200 -91.000 PHE 445 1.000 7.984 -25.056 102.765 -99.200 -91.000 TYR 453 0.840 4.268 -12.394 107.812 -99.200 -91.000 PHE 460 1.000 9.357 -22.467 94.542 -99.200 -91.000 PHE 462 1.000 9.667 -26.388 87.894 -99.200 -91.000 PHE 464 1.000 9.302 -24.608 83.252 -99.200 -91.000 PHE 490 1.000 6.446 -11.328 67.197 -99.200 -91.000 PHE 498 1.000 9.519 -20.408 76.537 -99.200 -91.000 HIS 506 0.900 -1.983 -20.093 85.831 -99.200 -91.000 HIS 511 0.900 -2.085 -28.743 98.986 -99.200 -91.000 PHE 515 1.000 -9.311 -42.091 92.096 -99.200 -91.000 PHE 531 1.000 -4.491 -40.449 100.785 -99.200 -91.000 PHE 533 1.000 -2.990 -36.708 110.487 -99.200 -91.000 PHE 537 1.000 -11.662 -32.655 105.482 -99.200 -91.000 TYR 548 0.840 -2.382 -27.231 86.637 -99.200 -91.000 TYR 566 0.840 -15.414 -37.288 104.183 -99.200 -91.000 PHE 571 1.000 -15.541 -34.032 110.394 -99.200 -91.000 PHE 576 1.000 -27.785 -19.147 116.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4mB1 MET 43 HA 0.08 -0.10 0.15 -0.75 4.52 3.91 3k4mB1 MET 43 HB2 -0.31 -0.04 0.00 -0.04 2.15 1.76 3k4mB1 MET 43 HB3 -0.29 -0.01 -0.04 -0.04 2.03 1.65 3k4mB1 MET 43 HG2 -0.23 0.12 -0.15 -0.04 2.63 2.32 3k4mB1 MET 43 HG3 -1.18 -0.04 -0.07 -0.04 2.56 1.23 3k4mB1 MET 43 HE3 -0.50 -0.01 -0.06 -0.04 2.10 1.49 3k4mB1 ASP 44 H 0.13 0.07 0.00 -0.55 8.40 8.05 3k4mB1 ASP 44 HA -0.10 0.17 0.63 -0.75 4.63 4.57 3k4mB1 ASP 44 HB2 -0.79 0.03 -0.08 -0.04 2.71 1.83 3k4mB1 ASP 44 HB3 -0.30 -0.09 0.07 -0.04 2.70 2.34 3k4mB1 ILE 45 H -0.10 0.14 0.16 -0.55 8.25 7.89 3k4mB1 ILE 45 HA -0.02 0.11 0.45 -0.75 4.18 3.96 3k4mB1 ILE 45 HB -0.04 0.02 -0.08 -0.04 1.89 1.76 3k4mB1 ILE 45 HG12 -0.04 0.02 0.14 -0.04 1.49 1.56 3k4mB1 ILE 45 HG13 -0.08 -0.03 0.17 -0.04 1.21 1.22 3k4mB1 ILE 45 HG23 0.01 -0.00 0.05 -0.04 0.93 0.95 3k4mB1 ILE 45 HD13 -0.03 0.00 0.03 -0.04 0.88 0.84 3k4mB1 LYS 46 H -0.29 0.08 -0.33 -0.55 8.42 7.32 3k4mB1 LYS 46 HA -0.02 0.40 0.77 -0.75 4.32 4.72 3k4mB1 LYS 46 HB2 -0.03 -0.01 -0.28 -0.04 1.87 1.51 3k4mB1 LYS 46 HB3 -0.09 -0.07 -0.01 -0.04 1.79 1.58 3k4mB1 LYS 46 HG2 -0.02 -0.05 -0.18 -0.04 1.46 1.17 3k4mB1 LYS 46 HG3 -0.04 0.07 -0.58 -0.04 1.46 0.88 3k4mB1 LYS 46 HD2 0.03 0.08 -0.46 -0.04 1.69 1.29 3k4mB1 LYS 46 HD3 0.03 -0.05 -0.18 -0.04 1.68 1.44 3k4mB1 LYS 46 HE2 0.05 0.03 -0.21 -0.04 2.99 2.83 3k4mB1 LYS 46 HE3 0.03 -0.04 -0.12 -0.04 2.99 2.83 3k4mB1 TYR 47 H 0.10 0.64 0.27 -0.55 8.29 8.74 3k4mB1 TYR 47 HA 0.01 0.11 0.69 -0.75 4.56 4.61 3k4mB1 TYR 47 HB2 -0.01 0.01 -0.09 -0.04 3.06 2.93 3k4mB1 TYR 47 HB3 -0.00 0.13 0.01 -0.04 2.98 3.07 3k4mB1 TYR 47 HD2 0.04 0.07 -0.23 -0.04 7.15 6.99 3k4mB1 TYR 47 HE2 0.04 0.09 -0.14 -0.04 6.85 6.80 3k4mB1 ASP 48 H 0.13 0.24 0.27 -0.55 8.40 8.49 3k4mB1 ASP 48 HA 0.08 0.04 0.75 -0.75 4.63 4.74 3k4mB1 ASP 48 HB2 0.19 0.10 0.19 -0.04 2.71 3.15 3k4mB1 ASP 48 HB3 0.26 0.06 0.02 -0.04 2.70 3.00 3k4mB1 VAL 49 H 0.07 0.49 0.12 -0.55 8.24 8.37 3k4mB1 VAL 49 HA -0.17 0.25 0.96 -0.75 4.13 4.41 3k4mB1 VAL 49 HB -0.05 -0.04 -0.07 -0.04 2.12 1.92 3k4mB1 VAL 49 HG13 -0.15 -0.01 -0.34 -0.04 0.97 0.43 3k4mB1 VAL 49 HG23 -0.19 -0.01 -0.28 -0.04 0.95 0.42 3k4mB1 VAL 50 H -0.24 0.56 0.27 -0.55 8.24 8.28 3k4mB1 VAL 50 HA -0.06 0.30 1.04 -0.75 4.13 4.65 3k4mB1 VAL 50 HB 0.15 -0.04 -0.12 -0.04 2.12 2.08 3k4mB1 VAL 50 HG13 0.12 -0.00 -0.15 -0.04 0.97 0.89 3k4mB1 VAL 50 HG23 -0.15 -0.01 -0.04 -0.04 0.95 0.71 3k4mB1 ILE 51 H -0.02 0.69 0.36 -0.55 8.25 8.73 3k4mB1 ILE 51 HA -0.09 0.24 0.94 -0.75 4.18 4.52 3k4mB1 ILE 51 HB -0.01 -0.06 0.13 -0.04 1.89 1.90 3k4mB1 ILE 51 HG12 -0.15 0.03 -0.25 -0.04 1.49 1.09 3k4mB1 ILE 51 HG13 -0.06 0.03 -0.33 -0.04 1.21 0.81 3k4mB1 ILE 51 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 3k4mB1 ILE 51 HD13 -0.02 0.01 -0.22 -0.04 0.88 0.61 3k4mB1 VAL 52 H -0.03 0.70 0.33 -0.55 8.24 8.70 3k4mB1 VAL 52 HA 0.09 0.12 0.94 -0.75 4.13 4.52 3k4mB1 VAL 52 HB -0.03 -0.15 0.31 -0.04 2.12 2.21 3k4mB1 VAL 52 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3k4mB1 VAL 52 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 3k4mB1 GLY 53 H 0.05 0.82 0.17 -0.55 8.43 8.92 3k4mB1 GLY 53 HA2 0.01 -0.13 0.45 -0.51 4.01 3.84 3k4mB1 GLY 53 HA3 0.00 0.29 0.73 -0.51 4.01 4.52 3k4mB1 SER 54 H 0.01 0.07 0.16 -0.55 8.46 8.15 3k4mB1 SER 54 HA 0.03 0.29 0.63 -0.75 4.49 4.68 3k4mB1 SER 54 HB2 0.06 0.16 -0.02 -0.04 3.95 4.11 3k4mB1 SER 54 HB3 0.03 0.03 -0.08 -0.04 3.93 3.86 3k4mB1 GLY 55 H -0.01 0.11 -0.15 -0.55 8.43 7.84 3k4mB1 GLY 55 HA2 -0.05 0.30 0.22 -0.51 4.01 3.96 3k4mB1 GLY 55 HA3 -0.04 -0.02 0.34 -0.51 4.01 3.78 3k4mB1 PRO 56 HA -0.06 0.17 0.35 -0.51 4.44 4.39 3k4mB1 PRO 56 HB2 -0.06 0.10 -0.13 -0.04 2.28 2.15 3k4mB1 PRO 56 HB3 -0.06 0.10 0.00 -0.04 2.02 2.01 3k4mB1 PRO 56 HG2 -0.12 -0.01 0.07 -0.04 2.03 1.92 3k4mB1 PRO 56 HG3 -0.37 0.08 0.08 -0.04 2.03 1.78 3k4mB1 PRO 56 HD2 -0.11 0.01 0.28 -0.04 3.68 3.81 3k4mB1 PRO 56 HD3 -0.19 0.23 0.30 -0.04 3.65 3.95 3k4mB1 ILE 57 H -0.04 0.03 -0.22 -0.55 8.25 7.47 3k4mB1 ILE 57 HA -0.03 0.24 0.67 -0.75 4.18 4.30 3k4mB1 ILE 57 HB 0.04 -0.01 -0.06 -0.04 1.89 1.82 3k4mB1 ILE 57 HG12 -0.01 -0.07 -0.03 -0.04 1.49 1.34 3k4mB1 ILE 57 HG13 0.03 -0.10 -0.11 -0.04 1.21 0.99 3k4mB1 ILE 57 HG23 0.12 0.01 -0.22 -0.04 0.93 0.80 3k4mB1 ILE 57 HD13 -0.02 0.07 -0.28 -0.04 0.88 0.60 3k4mB1 GLY 58 H 0.01 0.03 -0.32 -0.55 8.43 7.60 3k4mB1 GLY 58 HA2 0.05 0.05 0.27 -0.51 4.01 3.87 3k4mB1 GLY 58 HA3 0.01 0.35 0.21 -0.51 4.01 4.07 3k4mB1 CYS 59 H -0.02 0.42 -0.32 -0.55 8.50 8.03 3k4mB1 CYS 59 HA -0.09 0.04 0.47 -0.75 4.58 4.24 3k4mB1 CYS 59 HB2 -0.03 -0.02 0.03 -0.04 2.97 2.91 3k4mB1 CYS 59 HB3 0.02 0.05 -0.06 -0.04 2.97 2.94 3k4mB1 THR 60 H -0.07 0.27 -0.45 -0.55 8.28 7.49 3k4mB1 THR 60 HA -0.17 0.12 0.49 -0.75 4.39 4.07 3k4mB1 THR 60 HB -0.12 0.07 0.04 -0.04 4.32 4.27 3k4mB1 THR 60 HG23 -0.05 0.02 -0.14 -0.04 1.22 1.00 3k4mB1 TYR 61 H 0.08 0.31 -0.31 -0.55 8.29 7.82 3k4mB1 TYR 61 HA -0.16 0.08 0.35 -0.75 4.56 4.07 3k4mB1 TYR 61 HB2 -0.13 0.12 0.04 -0.04 3.06 3.05 3k4mB1 TYR 61 HB3 -0.16 -0.01 -0.14 -0.04 2.98 2.63 3k4mB1 TYR 61 HD2 -0.15 0.07 -0.10 -0.04 7.15 6.93 3k4mB1 TYR 61 HE2 -0.17 -0.04 -0.18 -0.04 6.85 6.42 3k4mB1 ALA 62 H -0.17 0.38 -0.29 -0.55 8.40 7.78 3k4mB1 ALA 62 HA -0.29 0.02 0.32 -0.75 4.34 3.64 3k4mB1 ALA 62 HB3 -0.71 0.02 -0.01 -0.04 1.41 0.67 3k4mB1 ARG 63 H -0.50 0.67 -0.18 -0.55 8.46 7.90 3k4mB1 ARG 63 HA -0.52 -0.03 0.26 -0.75 4.34 3.30 3k4mB1 ARG 63 HB2 -0.26 0.09 0.04 -0.04 1.90 1.73 3k4mB1 ARG 63 HB3 -0.38 0.05 0.11 -0.04 1.80 1.54 3k4mB1 ARG 63 HG2 -0.33 -0.06 -0.22 -0.04 1.67 1.02 3k4mB1 ARG 63 HG3 -0.16 -0.05 0.08 -0.04 1.67 1.50 3k4mB1 ARG 63 HD2 -0.53 0.40 0.14 -0.04 3.22 3.19 3k4mB1 ARG 63 HD3 -1.48 -0.10 0.01 -0.04 3.22 1.60 3k4mB1 GLU 64 H -0.24 0.39 -0.42 -0.55 8.60 7.78 3k4mB1 GLU 64 HA -0.10 0.05 0.34 -0.75 4.29 3.82 3k4mB1 GLU 64 HB2 -0.18 0.03 0.14 -0.04 2.09 2.04 3k4mB1 GLU 64 HB3 -0.12 -0.02 -0.04 -0.04 1.99 1.77 3k4mB1 GLU 64 HG2 -0.07 0.01 0.00 -0.04 2.34 2.24 3k4mB1 GLU 64 HG3 -0.13 -0.04 -0.04 -0.04 2.34 2.09 3k4mB1 LEU 65 H -0.17 0.67 -0.07 -0.55 8.37 8.25 3k4mB1 LEU 65 HA -0.08 0.09 0.26 -0.75 4.35 3.86 3k4mB1 LEU 65 HB2 -0.15 0.11 0.04 -0.04 1.64 1.60 3k4mB1 LEU 65 HB3 -0.29 -0.08 -0.08 -0.04 1.64 1.14 3k4mB1 LEU 65 HG -0.16 0.03 0.03 -0.04 1.64 1.49 3k4mB1 LEU 65 HD13 -0.19 -0.03 -0.13 -0.04 0.93 0.54 3k4mB1 LEU 65 HD23 -0.45 0.02 -0.15 -0.04 0.89 0.27 3k4mB1 VAL 66 H -0.19 0.83 -0.05 -0.55 8.24 8.29 3k4mB1 VAL 66 HA 0.07 0.15 0.45 -0.75 4.13 4.04 3k4mB1 VAL 66 HB -0.29 0.14 0.05 -0.04 2.12 1.98 3k4mB1 VAL 66 HG13 0.15 -0.03 -0.17 -0.04 0.97 0.88 3k4mB1 VAL 66 HG23 -0.10 -0.01 0.01 -0.04 0.95 0.81 3k4mB1 GLY 67 H -0.07 0.42 -0.33 -0.55 8.43 7.89 3k4mB1 GLY 67 HA2 0.00 -0.04 0.29 -0.51 4.01 3.75 3k4mB1 GLY 67 HA3 -0.02 0.12 0.32 -0.51 4.01 3.91 3k4mB1 ALA 68 H 0.07 0.26 -0.56 -0.55 8.40 7.62 3k4mB1 ALA 68 HA 0.04 0.06 0.65 -0.75 4.34 4.33 3k4mB1 ALA 68 HB3 0.20 -0.01 0.12 -0.04 1.41 1.68 3k4mB1 GLY 69 H 0.06 0.51 -0.39 -0.55 8.43 8.07 3k4mB1 GLY 69 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 3k4mB1 GLY 69 HA3 -0.07 0.05 0.40 -0.51 4.01 3.88 3k4mB1 TYR 70 H 0.29 0.43 -0.05 -0.55 8.29 8.41 3k4mB1 TYR 70 HA 0.04 0.06 0.80 -0.75 4.56 4.70 3k4mB1 TYR 70 HB2 -0.00 0.07 -0.13 -0.04 3.06 2.95 3k4mB1 TYR 70 HB3 0.01 -0.13 -0.12 -0.04 2.98 2.70 3k4mB1 TYR 70 HD2 0.00 0.05 -0.13 -0.04 7.15 7.03 3k4mB1 TYR 70 HE2 0.03 -0.03 -0.26 -0.04 6.85 6.56 3k4mB1 LYS 71 H 0.16 0.03 0.21 -0.55 8.42 8.27 3k4mB1 LYS 71 HA 0.16 0.24 0.75 -0.75 4.32 4.72 3k4mB1 LYS 71 HB2 0.10 0.13 0.11 -0.04 1.87 2.17 3k4mB1 LYS 71 HB3 0.12 -0.33 0.33 -0.04 1.79 1.87 3k4mB1 LYS 71 HG2 0.26 0.02 -0.26 -0.04 1.46 1.44 3k4mB1 LYS 71 HG3 0.11 0.07 -0.02 -0.04 1.46 1.58 3k4mB1 LYS 71 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 3k4mB1 LYS 71 HD3 0.00 -0.13 0.15 -0.04 1.68 1.66 3k4mB1 LYS 71 HE2 -0.16 -0.03 -0.05 -0.04 2.99 2.71 3k4mB1 LYS 71 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 3k4mB1 VAL 72 H 0.14 0.65 0.23 -0.55 8.24 8.72 3k4mB1 VAL 72 HA 0.04 0.23 0.93 -0.75 4.13 4.57 3k4mB1 VAL 72 HB 0.24 0.03 0.12 -0.04 2.12 2.47 3k4mB1 VAL 72 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.65 3k4mB1 VAL 72 HG23 0.07 0.04 -0.36 -0.04 0.95 0.65 3k4mB1 ALA 73 H -0.20 0.70 0.44 -0.55 8.40 8.79 3k4mB1 ALA 73 HA -0.63 0.25 0.97 -0.75 4.34 4.16 3k4mB1 ALA 73 HB3 -1.19 -0.01 0.02 -0.04 1.41 0.19 3k4mB1 MET 74 H -0.66 0.65 0.32 -0.55 8.47 8.23 3k4mB1 MET 74 HA -0.10 0.27 1.01 -0.75 4.52 4.95 3k4mB1 MET 74 HB2 0.12 0.01 -0.12 -0.04 2.15 2.12 3k4mB1 MET 74 HB3 -0.10 -0.04 0.09 -0.04 2.03 1.94 3k4mB1 MET 74 HG2 0.02 -0.09 -0.48 -0.04 2.63 2.04 3k4mB1 MET 74 HG3 0.04 0.10 -0.22 -0.04 2.56 2.44 3k4mB1 MET 74 HE3 0.05 0.02 -0.29 -0.04 2.10 1.84 3k4mB1 PHE 75 H 0.20 0.54 0.29 -0.55 8.34 8.81 3k4mB1 PHE 75 HA 0.06 0.27 1.04 -0.75 4.62 5.23 3k4mB1 PHE 75 HB2 -0.02 -0.08 0.12 -0.04 3.15 3.13 3k4mB1 PHE 75 HB3 -0.01 0.11 0.04 -0.04 3.06 3.16 3k4mB1 PHE 75 HD2 -0.05 0.04 -0.11 -0.04 7.28 7.12 3k4mB1 PHE 75 HE2 -0.33 0.02 -0.15 -0.04 7.38 6.88 3k4mB1 PHE 75 HZ -0.24 0.06 -0.15 -0.04 7.32 6.95 3k4mB1 ASP 76 H 0.10 0.78 0.28 -0.55 8.40 9.01 3k4mB1 ASP 76 HA 0.03 0.04 0.57 -0.75 4.63 4.52 3k4mB1 ASP 76 HB2 0.02 0.04 -0.08 -0.04 2.71 2.65 3k4mB1 ASP 76 HB3 0.02 0.14 -0.02 -0.04 2.70 2.79 3k4mB1 ILE 77 H -0.05 0.12 0.12 -0.55 8.25 7.89 3k4mB1 ILE 77 HA -0.05 0.03 -0.02 -0.75 4.18 3.38 3k4mB1 ILE 77 HB -0.18 0.02 0.12 -0.04 1.89 1.81 3k4mB1 ILE 77 HG12 -0.57 0.03 -0.05 -0.04 1.49 0.85 3k4mB1 ILE 77 HG13 -0.23 -0.01 -0.02 -0.04 1.21 0.90 3k4mB1 ILE 77 HG23 -0.23 -0.01 -0.08 -0.04 0.93 0.57 3k4mB1 ILE 77 HD13 -0.63 0.02 0.01 -0.04 0.88 0.23 3k4mB1 GLY 78 H -0.03 -0.10 -0.38 -0.55 8.43 7.38 3k4mB1 GLY 78 HA2 0.00 0.31 0.60 -0.51 4.01 4.42 3k4mB1 GLY 78 HA3 -0.01 -0.02 -0.17 -0.51 4.01 3.31 3k4mB1 GLU 79 H 0.02 0.28 0.19 -0.55 8.60 8.54 3k4mB1 GLU 79 HA 0.02 0.20 0.92 -0.75 4.29 4.67 3k4mB1 GLU 79 HB2 0.03 0.06 0.01 -0.04 2.09 2.14 3k4mB1 GLU 79 HB3 0.02 0.07 0.06 -0.04 1.99 2.10 3k4mB1 GLU 79 HG2 0.03 0.03 -0.20 -0.04 2.34 2.16 3k4mB1 GLU 79 HG3 0.03 -0.10 -0.30 -0.04 2.34 1.93 3k4mB1 ILE 80 H 0.02 0.20 0.16 -0.55 8.25 8.08 3k4mB1 ILE 80 HA 0.02 0.01 0.67 -0.75 4.18 4.12 3k4mB1 ILE 80 HB 0.01 0.03 0.21 -0.04 1.89 2.11 3k4mB1 ILE 80 HG12 0.01 -0.00 0.03 -0.04 1.49 1.49 3k4mB1 ILE 80 HG13 0.01 -0.10 0.07 -0.04 1.21 1.15 3k4mB1 ILE 80 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 3k4mB1 ILE 80 HD13 -0.01 0.04 0.04 -0.04 0.88 0.91 3k4mB1 ASP 81 H 0.04 0.15 0.20 -0.55 8.40 8.23 3k4mB1 ASP 81 HA 0.04 0.12 0.58 -0.75 4.63 4.62 3k4mB1 ASP 81 HB2 0.04 0.02 0.15 -0.04 2.71 2.88 3k4mB1 ASP 81 HB3 0.03 0.01 -0.29 -0.04 2.70 2.41 3k4mB1 SER 82 H 0.05 0.18 -0.00 -0.55 8.46 8.14 3k4mB1 SER 82 HA 0.10 0.23 0.80 -0.75 4.49 4.86 3k4mB1 SER 82 HB2 0.06 -0.10 0.03 -0.04 3.95 3.90 3k4mB1 SER 82 HB3 0.09 0.05 0.13 -0.04 3.93 4.16 3k4mB1 GLY 83 H 0.06 0.07 -0.04 -0.55 8.43 7.98 3k4mB1 GLY 83 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 3k4mB1 GLY 83 HA3 0.07 0.18 0.61 -0.51 4.01 4.36 3k4mB1 LEU 84 H 0.04 0.12 0.11 -0.55 8.37 8.09 3k4mB1 LEU 84 HA 0.02 0.14 0.54 -0.75 4.35 4.29 3k4mB1 LEU 84 HB2 0.01 0.00 0.02 -0.04 1.64 1.64 3k4mB1 LEU 84 HB3 0.01 0.03 0.07 -0.04 1.64 1.70 3k4mB1 LEU 84 HG 0.02 -0.07 0.04 -0.04 1.64 1.59 3k4mB1 LEU 84 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3k4mB1 LEU 84 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 3k4mB1 LYS 85 H 0.04 0.04 -0.12 -0.55 8.42 7.83 3k4mB1 LYS 85 HA 0.00 0.13 0.76 -0.75 4.32 4.46 3k4mB1 LYS 85 HB2 0.06 -0.00 0.09 -0.04 1.87 1.97 3k4mB1 LYS 85 HB3 0.04 0.05 -0.08 -0.04 1.79 1.75 3k4mB1 LYS 85 HG2 0.01 0.07 -0.02 -0.04 1.46 1.47 3k4mB1 LYS 85 HG3 0.02 -0.10 -0.03 -0.04 1.46 1.31 3k4mB1 LYS 85 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.67 3k4mB1 LYS 85 HD3 0.07 0.00 -0.02 -0.04 1.68 1.69 3k4mB1 LYS 85 HE2 0.05 0.02 -0.04 -0.04 2.99 2.97 3k4mB1 LYS 85 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 3k4mB1 ILE 86 H -0.01 0.27 0.02 -0.55 8.25 7.98 3k4mB1 ILE 86 HA 0.02 -0.05 0.24 -0.75 4.18 3.63 3k4mB1 ILE 86 HB -0.03 0.26 0.08 -0.04 1.89 2.16 3k4mB1 ILE 86 HG12 0.00 -0.08 -0.03 -0.04 1.49 1.34 3k4mB1 ILE 86 HG13 -0.01 0.16 0.03 -0.04 1.21 1.35 3k4mB1 ILE 86 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 3k4mB1 ILE 86 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.78 3k4mB1 GLY 87 H 0.03 0.06 0.10 -0.55 8.43 8.07 3k4mB1 GLY 87 HA2 0.03 0.22 0.23 -0.51 4.01 3.97 3k4mB1 GLY 87 HA3 0.02 0.02 0.29 -0.51 4.01 3.83 3k4mB1 ALA 88 H 0.07 0.33 -0.21 -0.55 8.40 8.04 3k4mB1 ALA 88 HA 0.13 -0.03 0.56 -0.75 4.34 4.24 3k4mB1 ALA 88 HB3 0.12 0.02 -0.04 -0.04 1.41 1.47 3k4mB1 HIS 89 H 0.30 0.16 0.06 -0.55 8.41 8.38 3k4mB1 HIS 89 HA 0.20 0.10 0.57 -0.75 4.63 4.75 3k4mB1 HIS 89 HB2 0.27 0.18 -0.06 -0.04 3.26 3.61 3k4mB1 HIS 89 HB3 0.20 -0.12 0.07 -0.04 3.20 3.32 3k4mB1 HIS 89 HD2 0.40 0.28 -0.07 -0.04 6.97 7.54 3k4mB1 HIS 89 HE1 -0.30 0.04 -0.11 -0.04 7.75 7.34 3k4mB1 LYS 90 H 0.09 0.66 0.36 -0.55 8.42 8.96 3k4mB1 LYS 90 HA 0.24 0.05 0.30 -0.75 4.32 4.16 3k4mB1 LYS 90 HB2 0.37 0.17 0.19 -0.04 1.87 2.56 3k4mB1 LYS 90 HB3 0.31 -0.08 0.12 -0.04 1.79 2.10 3k4mB1 LYS 90 HG2 0.15 -0.06 0.07 -0.04 1.46 1.58 3k4mB1 LYS 90 HG3 0.11 0.06 0.13 -0.04 1.46 1.72 3k4mB1 LYS 90 HD2 0.09 0.01 -0.02 -0.04 1.69 1.72 3k4mB1 LYS 90 HD3 0.10 -0.02 0.05 -0.04 1.68 1.77 3k4mB1 LYS 90 HE2 0.07 0.05 -0.10 -0.04 2.99 2.97 3k4mB1 LYS 90 HE3 0.06 -0.05 -0.06 -0.04 2.99 2.90 3k4mB1 LYS 91 H 0.66 0.13 -0.37 -0.55 8.42 8.29 3k4mB1 LYS 91 HA -0.43 0.06 0.57 -0.75 4.32 3.77 3k4mB1 LYS 91 HB2 -1.31 0.04 0.04 -0.04 1.87 0.59 3k4mB1 LYS 91 HB3 -0.71 0.03 -0.03 -0.04 1.79 1.04 3k4mB1 LYS 91 HG2 -0.59 0.02 -0.05 -0.04 1.46 0.80 3k4mB1 LYS 91 HG3 -0.56 -0.04 0.06 -0.04 1.46 0.88 3k4mB1 LYS 91 HD2 -0.64 -0.01 0.01 -0.04 1.69 1.01 3k4mB1 LYS 91 HD3 -1.21 -0.00 0.01 -0.04 1.68 0.43 3k4mB1 LYS 91 HE2 -1.48 0.04 -0.05 -0.04 2.99 1.45 3k4mB1 LYS 91 HE3 -2.01 -0.01 -0.03 -0.04 2.99 0.90 3k4mB1 ASN 92 H 0.21 0.50 -0.35 -0.55 8.53 8.34 3k4mB1 ASN 92 HA 0.10 0.15 0.50 -0.75 4.76 4.76 3k4mB1 ASN 92 HB2 0.23 0.12 0.14 -0.04 2.88 3.33 3k4mB1 ASN 92 HB3 0.32 -0.06 0.20 -0.04 2.79 3.21 3k4mB1 ASN 92 HD21 0.23 0.43 0.10 -0.04 7.03 7.74 3k4mB1 ASN 92 HD22 0.21 -0.06 0.07 -0.04 7.74 7.92 3k4mB1 THR 93 H 0.25 0.35 -0.68 -0.55 8.28 7.64 3k4mB1 THR 93 HA 0.23 0.21 0.93 -0.75 4.39 5.02 3k4mB1 THR 93 HB 0.13 -0.04 0.07 -0.04 4.32 4.44 3k4mB1 THR 93 HG23 0.26 0.08 -0.14 -0.04 1.22 1.39 3k4mB1 VAL 94 H 0.19 0.22 0.06 -0.55 8.24 8.16 3k4mB1 VAL 94 HA 0.30 0.12 0.39 -0.75 4.13 4.19 3k4mB1 VAL 94 HB 0.05 -0.05 0.09 -0.04 2.12 2.18 3k4mB1 VAL 94 HG13 0.05 0.02 -0.14 -0.04 0.97 0.87 3k4mB1 VAL 94 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 3k4mB1 GLU 95 H 0.05 0.06 -0.30 -0.55 8.60 7.86 3k4mB1 GLU 95 HA -0.00 0.11 0.23 -0.75 4.29 3.88 3k4mB1 GLU 95 HB2 -0.04 0.00 0.03 -0.04 2.09 2.04 3k4mB1 GLU 95 HB3 -0.13 -0.01 0.03 -0.04 1.99 1.84 3k4mB1 GLU 95 HG2 -0.18 0.01 -0.05 -0.04 2.34 2.08 3k4mB1 GLU 95 HG3 -0.24 0.03 -0.18 -0.04 2.34 1.90 3k4mB1 TYR 96 H 0.08 0.19 -0.22 -0.55 8.29 7.79 3k4mB1 TYR 96 HA 0.10 0.08 0.43 -0.75 4.56 4.41 3k4mB1 TYR 96 HB2 0.05 0.07 0.15 -0.04 3.06 3.29 3k4mB1 TYR 96 HB3 -0.01 0.00 0.01 -0.04 2.98 2.94 3k4mB1 TYR 96 HD2 0.18 0.06 0.02 -0.04 7.15 7.37 3k4mB1 TYR 96 HE2 0.15 -0.00 -0.15 -0.04 6.85 6.81 3k4mB1 GLN 97 H 0.15 0.47 -0.05 -0.55 8.47 8.50 3k4mB1 GLN 97 HA 0.08 0.08 0.77 -0.75 4.36 4.54 3k4mB1 GLN 97 HB2 0.10 0.00 0.07 -0.04 2.15 2.28 3k4mB1 GLN 97 HB3 0.03 0.08 0.20 -0.04 2.02 2.29 3k4mB1 GLN 97 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 3k4mB1 GLN 97 HG3 -0.02 0.16 0.09 -0.04 2.39 2.58 3k4mB1 GLN 97 HE21 -0.56 0.55 0.15 -0.04 6.97 7.07 3k4mB1 GLN 97 HE22 -0.17 0.23 0.03 -0.04 7.69 7.74 3k4mB1 LYS 98 H 0.09 0.25 -0.40 -0.55 8.42 7.81 3k4mB1 LYS 98 HA 0.07 0.22 0.98 -0.75 4.32 4.84 3k4mB1 LYS 98 HB2 0.05 0.06 0.09 -0.04 1.87 2.03 3k4mB1 LYS 98 HB3 0.04 -0.07 0.06 -0.04 1.79 1.78 3k4mB1 LYS 98 HG2 0.05 -0.02 0.09 -0.04 1.46 1.53 3k4mB1 LYS 98 HG3 0.08 0.04 -0.03 -0.04 1.46 1.51 3k4mB1 LYS 98 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.58 3k4mB1 LYS 98 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 3k4mB1 LYS 98 HE2 0.06 0.02 -0.05 -0.04 2.99 2.98 3k4mB1 LYS 98 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.86 3k4mB1 ASN 99 H 0.11 0.20 -0.43 -0.55 8.53 7.86 3k4mB1 ASN 99 HA 0.09 0.14 0.76 -0.75 4.76 5.00 3k4mB1 ASN 99 HB2 0.06 0.06 0.20 -0.04 2.88 3.15 3k4mB1 ASN 99 HB3 0.09 -0.13 0.24 -0.04 2.79 2.94 3k4mB1 ASN 99 HD21 0.01 -0.07 -0.10 -0.04 7.03 6.82 3k4mB1 ASN 99 HD22 -0.00 0.68 0.04 -0.04 7.74 8.42 3k4mB1 ILE 100 H 0.13 0.22 -0.10 -0.55 8.25 7.95 3k4mB1 ILE 100 HA 0.19 0.34 0.29 -0.75 4.18 4.24 3k4mB1 ILE 100 HB 0.10 0.09 0.13 -0.04 1.89 2.17 3k4mB1 ILE 100 HG12 0.04 -0.10 0.20 -0.04 1.49 1.60 3k4mB1 ILE 100 HG13 0.02 0.04 0.06 -0.04 1.21 1.29 3k4mB1 ILE 100 HG23 0.14 -0.00 -0.08 -0.04 0.93 0.95 3k4mB1 ILE 100 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.74 3k4mB1 ASP 101 H 0.19 0.09 -0.31 -0.55 8.40 7.82 3k4mB1 ASP 101 HA 0.10 0.11 0.96 -0.75 4.63 5.04 3k4mB1 ASP 101 HB2 0.32 -0.03 0.15 -0.04 2.71 3.11 3k4mB1 ASP 101 HB3 0.10 0.26 0.26 -0.04 2.70 3.27 3k4mB1 LYS 102 H 0.18 0.31 -0.01 -0.55 8.42 8.36 3k4mB1 LYS 102 HA 0.10 0.01 0.37 -0.75 4.32 4.05 3k4mB1 LYS 102 HB2 0.31 0.24 0.16 -0.04 1.87 2.53 3k4mB1 LYS 102 HB3 0.27 -0.05 0.06 -0.04 1.79 2.03 3k4mB1 LYS 102 HG2 0.13 -0.02 0.12 -0.04 1.46 1.65 3k4mB1 LYS 102 HG3 0.10 0.01 0.07 -0.04 1.46 1.60 3k4mB1 LYS 102 HD2 0.09 -0.02 0.07 -0.04 1.69 1.79 3k4mB1 LYS 102 HD3 0.10 -0.04 -0.00 -0.04 1.68 1.70 3k4mB1 LYS 102 HE2 0.07 0.00 0.01 -0.04 2.99 3.04 3k4mB1 LYS 102 HE3 0.06 0.02 0.02 -0.04 2.99 3.05 3k4mB1 PHE 103 H 0.25 0.33 -0.63 -0.55 8.34 7.74 3k4mB1 PHE 103 HA -0.38 0.00 0.21 -0.75 4.62 3.70 3k4mB1 PHE 103 HB2 -0.19 0.05 0.09 -0.04 3.15 3.06 3k4mB1 PHE 103 HB3 -0.13 0.11 0.07 -0.04 3.06 3.07 3k4mB1 PHE 103 HD2 -0.74 0.01 -0.04 -0.04 7.28 6.47 3k4mB1 PHE 103 HE2 -0.09 0.12 -0.12 -0.04 7.38 7.25 3k4mB1 PHE 103 HZ 0.02 0.12 0.10 -0.04 7.32 7.53 3k4mB1 VAL 104 H -0.04 0.56 -0.49 -0.55 8.24 7.72 3k4mB1 VAL 104 HA -0.21 0.04 0.22 -0.75 4.13 3.42 3k4mB1 VAL 104 HB -0.16 0.04 -0.18 -0.04 2.12 1.78 3k4mB1 VAL 104 HG13 -0.16 0.02 -0.19 -0.04 0.97 0.60 3k4mB1 VAL 104 HG23 -0.28 -0.03 -0.06 -0.04 0.95 0.54 3k4mB1 ASN 105 H -0.14 0.46 -0.26 -0.55 8.53 8.05 3k4mB1 ASN 105 HA -0.15 0.06 0.53 -0.75 4.76 4.45 3k4mB1 ASN 105 HB2 -0.05 0.10 0.02 -0.04 2.88 2.91 3k4mB1 ASN 105 HB3 -0.06 -0.02 0.01 -0.04 2.79 2.68 3k4mB1 ASN 105 HD21 -0.06 -0.01 -0.04 -0.04 7.03 6.89 3k4mB1 ASN 105 HD22 -0.08 0.01 -0.01 -0.04 7.74 7.62 3k4mB1 VAL 106 H -0.43 0.28 -0.17 -0.55 8.24 7.37 3k4mB1 VAL 106 HA -0.23 0.07 0.55 -0.75 4.13 3.77 3k4mB1 VAL 106 HB -1.48 0.13 0.12 -0.04 2.12 0.85 3k4mB1 VAL 106 HG13 -0.26 -0.00 -0.12 -0.04 0.97 0.55 3k4mB1 VAL 106 HG23 -0.30 -0.00 0.00 -0.04 0.95 0.61 3k4mB1 ILE 107 H -0.63 0.37 -0.13 -0.55 8.25 7.31 3k4mB1 ILE 107 HA -0.55 0.03 0.44 -0.75 4.18 3.35 3k4mB1 ILE 107 HB -0.33 0.13 0.14 -0.04 1.89 1.79 3k4mB1 ILE 107 HG12 -0.38 -0.02 0.00 -0.04 1.49 1.05 3k4mB1 ILE 107 HG13 -0.68 -0.01 0.04 -0.04 1.21 0.52 3k4mB1 ILE 107 HG23 -0.35 -0.01 -0.16 -0.04 0.93 0.37 3k4mB1 ILE 107 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 3k4mB1 GLN 108 H -0.25 0.54 -0.06 -0.55 8.47 8.15 3k4mB1 GLN 108 HA -0.16 0.04 0.29 -0.75 4.36 3.78 3k4mB1 GLN 108 HB2 -0.15 0.02 0.14 -0.04 2.15 2.12 3k4mB1 GLN 108 HB3 -0.11 -0.02 0.03 -0.04 2.02 1.88 3k4mB1 GLN 108 HG2 -0.15 -0.03 0.04 -0.04 2.40 2.23 3k4mB1 GLN 108 HG3 -0.19 0.10 0.09 -0.04 2.39 2.35 3k4mB1 GLN 108 HE21 -0.18 -0.05 -0.05 -0.04 6.97 6.65 3k4mB1 GLN 108 HE22 -0.21 0.00 -0.02 -0.04 7.69 7.43 3k4mB1 GLY 109 H -0.17 0.24 -0.72 -0.55 8.43 7.24 3k4mB1 GLY 109 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.75 3k4mB1 GLY 109 HA3 -0.08 0.03 0.27 -0.51 4.01 3.71 3k4mB1 GLN 110 H -0.13 0.53 -0.45 -0.55 8.47 7.87 3k4mB1 GLN 110 HA -0.01 0.16 0.89 -0.75 4.36 4.65 3k4mB1 GLN 110 HB2 0.04 -0.21 0.13 -0.04 2.15 2.06 3k4mB1 GLN 110 HB3 -0.00 0.02 -0.15 -0.04 2.02 1.85 3k4mB1 GLN 110 HG2 -0.10 0.37 0.04 -0.04 2.40 2.67 3k4mB1 GLN 110 HG3 0.06 -0.07 -0.06 -0.04 2.39 2.28 3k4mB1 GLN 110 HE21 0.17 -0.04 -0.20 -0.04 6.97 6.86 3k4mB1 GLN 110 HE22 0.96 -0.05 -0.12 -0.04 7.69 8.44 3k4mB1 LEU 111 H -0.07 0.39 -0.26 -0.55 8.37 7.89 3k4mB1 LEU 111 HA 0.01 0.13 0.81 -0.75 4.35 4.55 3k4mB1 LEU 111 HB2 -0.09 0.06 0.13 -0.04 1.64 1.71 3k4mB1 LEU 111 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.48 3k4mB1 LEU 111 HG -0.20 0.14 -0.21 -0.04 1.64 1.33 3k4mB1 LEU 111 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3k4mB1 LEU 111 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.77 3k4mB1 MET 112 H 0.04 0.72 0.14 -0.55 8.47 8.83 3k4mB1 MET 112 HA 0.02 0.14 0.84 -0.75 4.52 4.76 3k4mB1 MET 112 HB2 0.08 -0.02 0.12 -0.04 2.15 2.28 3k4mB1 MET 112 HB3 0.07 0.05 -0.02 -0.04 2.03 2.09 3k4mB1 MET 112 HG2 0.07 -0.07 -0.03 -0.04 2.63 2.56 3k4mB1 MET 112 HG3 0.04 0.03 -0.01 -0.04 2.56 2.58 3k4mB1 MET 112 HE3 0.02 0.03 0.03 -0.04 2.10 2.14 3k4mB1 SER 113 H 0.01 0.15 0.11 -0.55 8.46 8.18 3k4mB1 SER 113 HA 0.02 0.20 0.36 -0.75 4.49 4.31 3k4mB1 SER 113 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 3k4mB1 SER 113 HB3 0.01 0.02 -0.07 -0.04 3.93 3.84 3k4mB1 VAL 114 H 0.05 0.43 0.10 -0.55 8.24 8.27 3k4mB1 VAL 114 HA 0.03 0.07 0.65 -0.75 4.13 4.12 3k4mB1 VAL 114 HB 0.20 0.05 -0.04 -0.04 2.12 2.29 3k4mB1 VAL 114 HG13 -0.19 -0.00 -0.28 -0.04 0.97 0.46 3k4mB1 VAL 114 HG23 0.05 -0.04 -0.20 -0.04 0.95 0.71 3k4mB1 SER 115 H 0.06 0.22 -0.09 -0.55 8.46 8.11 3k4mB1 SER 115 HA -0.05 0.18 0.62 -0.75 4.49 4.48 3k4mB1 SER 115 HB2 -0.21 0.16 -0.24 -0.04 3.95 3.62 3k4mB1 SER 115 HB3 0.04 -0.12 0.03 -0.04 3.93 3.84 3k4mB1 VAL 116 H -0.03 0.25 0.03 -0.55 8.24 7.94 3k4mB1 VAL 116 HA -0.02 0.20 0.91 -0.75 4.13 4.47 3k4mB1 VAL 116 HB -0.02 0.01 0.12 -0.04 2.12 2.19 3k4mB1 VAL 116 HG13 -0.03 0.05 -0.04 -0.04 0.97 0.91 3k4mB1 VAL 116 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 3k4mB1 PRO 117 HA -0.03 0.15 0.57 -0.51 4.44 4.62 3k4mB1 PRO 117 HB2 -0.03 0.10 0.00 -0.04 2.28 2.31 3k4mB1 PRO 117 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 3k4mB1 PRO 117 HG2 -0.04 0.01 -0.04 -0.04 2.03 1.93 3k4mB1 PRO 117 HG3 -0.02 0.00 0.06 -0.04 2.03 2.03 3k4mB1 PRO 117 HD2 -0.02 0.08 0.25 -0.04 3.68 3.94 3k4mB1 PRO 117 HD3 -0.01 0.18 0.11 -0.04 3.65 3.89 3k4mB1 VAL 118 H -0.03 0.16 0.12 -0.55 8.24 7.95 3k4mB1 VAL 118 HA -0.04 0.01 0.16 -0.75 4.13 3.50 3k4mB1 VAL 118 HB -0.01 0.01 0.07 -0.04 2.12 2.14 3k4mB1 VAL 118 HG13 0.01 0.05 -0.22 -0.04 0.97 0.76 3k4mB1 VAL 118 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 3k4mB1 ASN 119 H -0.06 0.12 0.17 -0.55 8.53 8.21 3k4mB1 ASN 119 HA -0.11 0.05 0.50 -0.75 4.76 4.44 3k4mB1 ASN 119 HB2 -0.05 0.10 0.11 -0.04 2.88 2.98 3k4mB1 ASN 119 HB3 -0.05 0.00 0.18 -0.04 2.79 2.88 3k4mB1 ASN 119 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.94 3k4mB1 ASN 119 HD22 -0.04 0.08 0.02 -0.04 7.74 7.76 3k4mB1 THR 120 H -0.24 0.14 0.16 -0.55 8.28 7.79 3k4mB1 THR 120 HA -1.69 0.26 0.90 -0.75 4.39 3.11 3k4mB1 THR 120 HB -0.82 -0.02 0.15 -0.04 4.32 3.59 3k4mB1 THR 120 HG23 -0.36 0.04 -0.17 -0.04 1.22 0.69 3k4mB1 LEU 121 H -0.14 0.03 -0.06 -0.55 8.37 7.65 3k4mB1 LEU 121 HA -0.05 0.06 0.55 -0.75 4.35 4.16 3k4mB1 LEU 121 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.58 3k4mB1 LEU 121 HB3 0.00 0.04 -0.03 -0.04 1.64 1.62 3k4mB1 LEU 121 HG -0.06 -0.08 0.06 -0.04 1.64 1.51 3k4mB1 LEU 121 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.88 3k4mB1 LEU 121 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 3k4mB1 VAL 122 H 0.05 0.13 0.16 -0.55 8.24 8.03 3k4mB1 VAL 122 HA 0.23 0.18 0.61 -0.75 4.13 4.40 3k4mB1 VAL 122 HB 0.07 -0.05 0.17 -0.04 2.12 2.27 3k4mB1 VAL 122 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.69 3k4mB1 VAL 122 HG23 0.17 0.03 -0.01 -0.04 0.95 1.09 3k4mB1 VAL 123 H 0.10 0.29 0.08 -0.55 8.24 8.16 3k4mB1 VAL 123 HA 0.04 0.16 0.92 -0.75 4.13 4.50 3k4mB1 VAL 123 HB 0.06 0.04 0.18 -0.04 2.12 2.36 3k4mB1 VAL 123 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.80 3k4mB1 VAL 123 HG23 0.05 0.03 -0.13 -0.04 0.95 0.86 3k4mB1 ASP 124 H 0.03 0.19 0.02 -0.55 8.40 8.09 3k4mB1 ASP 124 HA 0.01 0.25 0.89 -0.75 4.63 5.03 3k4mB1 ASP 124 HB2 0.00 0.04 0.16 -0.04 2.71 2.87 3k4mB1 ASP 124 HB3 0.01 0.02 -0.10 -0.04 2.70 2.60 3k4mB1 THR 125 H 0.02 0.04 -0.10 -0.55 8.28 7.69 3k4mB1 THR 125 HA 0.01 0.29 0.93 -0.75 4.39 4.86 3k4mB1 THR 125 HB 0.01 0.01 0.17 -0.04 4.32 4.47 3k4mB1 THR 125 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 3k4mB1 LEU 126 H 0.02 0.06 -0.27 -0.55 8.37 7.63 3k4mB1 LEU 126 HA 0.03 0.02 0.63 -0.75 4.35 4.27 3k4mB1 LEU 126 HB2 0.02 0.06 -0.10 -0.04 1.64 1.58 3k4mB1 LEU 126 HB3 0.04 0.03 0.03 -0.04 1.64 1.69 3k4mB1 LEU 126 HG 0.04 -0.10 -0.03 -0.04 1.64 1.50 3k4mB1 LEU 126 HD13 0.06 0.04 0.01 -0.04 0.93 1.00 3k4mB1 LEU 126 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 3k4mB1 SER 127 H 0.02 0.05 0.12 -0.55 8.46 8.11 3k4mB1 SER 127 HA 0.01 0.18 0.64 -0.75 4.49 4.56 3k4mB1 SER 127 HB2 0.02 0.06 0.14 -0.04 3.95 4.13 3k4mB1 SER 127 HB3 0.03 -0.05 0.11 -0.04 3.93 3.98 3k4mB1 PRO 128 HA -0.01 0.15 0.44 -0.51 4.44 4.51 3k4mB1 PRO 128 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.19 3k4mB1 PRO 128 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 3k4mB1 PRO 128 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 3k4mB1 PRO 128 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 3k4mB1 PRO 128 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 3k4mB1 PRO 128 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 3k4mB1 THR 129 H 0.01 -0.00 -0.37 -0.55 8.28 7.37 3k4mB1 THR 129 HA 0.01 0.16 0.64 -0.75 4.39 4.45 3k4mB1 THR 129 HB 0.03 -0.00 0.04 -0.04 4.32 4.35 3k4mB1 THR 129 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.15 3k4mB1 SER 130 H 0.03 0.35 -0.33 -0.55 8.46 7.96 3k4mB1 SER 130 HA 0.10 0.02 0.43 -0.75 4.49 4.28 3k4mB1 SER 130 HB2 0.05 0.10 0.08 -0.04 3.95 4.14 3k4mB1 SER 130 HB3 0.10 0.12 -0.01 -0.04 3.93 4.10 3k4mB1 TRP 131 H 0.29 0.04 0.15 -0.55 7.97 7.90 3k4mB1 TRP 131 HA -0.00 0.08 0.49 -0.75 4.62 4.43 3k4mB1 TRP 131 HB2 0.00 -0.00 0.15 -0.04 3.23 3.34 3k4mB1 TRP 131 HB3 0.01 -0.04 0.10 -0.04 3.23 3.26 3k4mB1 TRP 131 HD1 -0.01 0.00 0.03 -0.04 7.22 7.20 3k4mB1 TRP 131 HE1 -0.04 -0.02 0.01 -0.04 10.20 10.11 3k4mB1 TRP 131 HE3 0.04 -0.02 -0.47 -0.04 7.59 7.10 3k4mB1 TRP 131 HZ2 -0.12 -0.02 -0.00 -0.04 7.44 7.26 3k4mB1 TRP 131 HZ3 0.12 -0.04 -0.14 -0.04 7.13 7.02 3k4mB1 TRP 131 HH2 -0.30 -0.05 -0.02 -0.04 7.19 6.78 3k4mB1 GLN 132 H -0.74 0.27 0.22 -0.55 8.47 7.68 3k4mB1 GLN 132 HA -0.01 0.07 0.76 -0.75 4.36 4.42 3k4mB1 GLN 132 HB2 -0.11 0.17 -0.15 -0.04 2.15 2.02 3k4mB1 GLN 132 HB3 -0.23 -0.00 -0.01 -0.04 2.02 1.73 3k4mB1 GLN 132 HG2 -0.08 -0.01 0.08 -0.04 2.40 2.35 3k4mB1 GLN 132 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.29 3k4mB1 GLN 132 HE21 -0.05 -0.04 -0.06 -0.04 6.97 6.78 3k4mB1 GLN 132 HE22 -0.06 0.10 -0.10 -0.04 7.69 7.59 3k4mB1 ALA 133 H -0.06 0.13 0.15 -0.55 8.40 8.08 3k4mB1 ALA 133 HA -0.34 0.01 0.51 -0.75 4.34 3.76 3k4mB1 ALA 133 HB3 0.13 0.05 0.11 -0.04 1.41 1.65 3k4mB1 SER 134 H -0.20 0.08 0.22 -0.55 8.46 8.01 3k4mB1 SER 134 HA -0.17 0.25 0.95 -0.75 4.49 4.76 3k4mB1 SER 134 HB2 -0.13 -0.04 0.12 -0.04 3.95 3.86 3k4mB1 SER 134 HB3 -0.10 -0.00 0.04 -0.04 3.93 3.82 3k4mB1 THR 135 H -0.03 0.05 0.11 -0.55 8.28 7.86 3k4mB1 THR 135 HA -0.19 0.24 0.67 -0.75 4.39 4.34 3k4mB1 THR 135 HB 0.06 0.00 0.03 -0.04 4.32 4.37 3k4mB1 THR 135 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.95 3k4mB1 PHE 136 H 0.07 0.19 0.03 -0.55 8.34 8.09 3k4mB1 PHE 136 HA 0.05 0.16 0.75 -0.75 4.62 4.83 3k4mB1 PHE 136 HB2 0.04 -0.07 0.18 -0.04 3.15 3.26 3k4mB1 PHE 136 HB3 0.01 0.12 0.10 -0.04 3.06 3.25 3k4mB1 PHE 136 HD2 0.01 0.03 0.05 -0.04 7.28 7.33 3k4mB1 PHE 136 HE2 0.01 0.07 -0.10 -0.04 7.38 7.31 3k4mB1 PHE 136 HZ 0.01 -0.04 -0.21 -0.04 7.32 7.04 3k4mB1 PHE 137 H 0.39 0.27 -0.12 -0.55 8.34 8.32 3k4mB1 PHE 137 HA 0.09 0.08 0.36 -0.75 4.62 4.39 3k4mB1 PHE 137 HB2 0.07 0.01 0.06 -0.04 3.15 3.25 3k4mB1 PHE 137 HB3 0.08 -0.06 -0.04 -0.04 3.06 3.00 3k4mB1 PHE 137 HD2 0.09 0.13 -0.05 -0.04 7.28 7.41 3k4mB1 PHE 137 HE2 0.16 -0.00 -0.02 -0.04 7.38 7.47 3k4mB1 PHE 137 HZ 0.09 -0.01 -0.04 -0.04 7.32 7.32 3k4mB1 VAL 138 H 0.19 0.10 0.12 -0.55 8.24 8.11 3k4mB1 VAL 138 HA -0.02 0.06 0.50 -0.75 4.13 3.91 3k4mB1 VAL 138 HB 0.12 -0.04 0.20 -0.04 2.12 2.36 3k4mB1 VAL 138 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 3k4mB1 VAL 138 HG23 0.06 0.00 0.05 -0.04 0.95 1.02 3k4mB1 ARG 139 H -0.14 0.26 0.26 -0.55 8.46 8.29 3k4mB1 ARG 139 HA -0.05 0.12 0.79 -0.75 4.34 4.45 3k4mB1 ARG 139 HB2 -0.18 -0.02 0.05 -0.04 1.90 1.71 3k4mB1 ARG 139 HB3 -0.66 0.04 -0.17 -0.04 1.80 0.97 3k4mB1 ARG 139 HG2 -0.30 0.01 0.16 -0.04 1.67 1.49 3k4mB1 ARG 139 HG3 -0.21 -0.01 -0.04 -0.04 1.67 1.37 3k4mB1 ARG 139 HD2 -0.93 -0.06 -0.05 -0.04 3.22 2.13 3k4mB1 ARG 139 HD3 -1.31 0.13 -0.09 -0.04 3.22 1.91 3k4mB1 ASN 140 H -0.03 0.16 0.16 -0.55 8.53 8.27 3k4mB1 ASN 140 HA -0.02 0.04 0.36 -0.75 4.76 4.38 3k4mB1 ASN 140 HB2 -0.04 0.12 -0.06 -0.04 2.88 2.87 3k4mB1 ASN 140 HB3 -0.02 0.04 0.16 -0.04 2.79 2.93 3k4mB1 ASN 140 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.94 3k4mB1 ASN 140 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.65 3k4mB1 GLY 141 H -0.01 0.02 -0.18 -0.55 8.43 7.71 3k4mB1 GLY 141 HA2 -0.00 0.02 0.26 -0.51 4.01 3.77 3k4mB1 GLY 141 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 3k4mB1 SER 142 H -0.03 0.18 -0.40 -0.55 8.46 7.67 3k4mB1 SER 142 HA -0.03 0.15 0.49 -0.75 4.49 4.34 3k4mB1 SER 142 HB2 -0.03 0.05 -0.33 -0.04 3.95 3.60 3k4mB1 SER 142 HB3 -0.04 0.05 -0.01 -0.04 3.93 3.89 3k4mB1 ASN 143 H -0.03 0.76 0.23 -0.55 8.53 8.94 3k4mB1 ASN 143 HA -0.02 0.16 0.75 -0.75 4.76 4.90 3k4mB1 ASN 143 HB2 -0.06 0.10 0.01 -0.04 2.88 2.89 3k4mB1 ASN 143 HB3 -0.07 -0.03 0.06 -0.04 2.79 2.72 3k4mB1 ASN 143 HD21 -0.31 -0.01 -0.20 -0.04 7.03 6.47 3k4mB1 ASN 143 HD22 -0.21 0.11 0.05 -0.04 7.74 7.65 3k4mB1 PRO 144 HA 0.01 0.08 0.35 -0.51 4.44 4.38 3k4mB1 PRO 144 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 3k4mB1 PRO 144 HB3 0.04 -0.00 0.08 -0.04 2.02 2.10 3k4mB1 PRO 144 HG2 0.04 -0.00 -0.02 -0.04 2.03 2.00 3k4mB1 PRO 144 HG3 0.04 0.04 0.04 -0.04 2.03 2.12 3k4mB1 PRO 144 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 3k4mB1 PRO 144 HD3 0.01 0.26 0.14 -0.04 3.65 4.02 3k4mB1 GLU 145 H -0.01 0.06 -0.41 -0.55 8.60 7.69 3k4mB1 GLU 145 HA 0.09 0.10 0.59 -0.75 4.29 4.32 3k4mB1 GLU 145 HB2 -0.19 0.06 -0.15 -0.04 2.09 1.78 3k4mB1 GLU 145 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 3k4mB1 GLU 145 HG2 0.03 -0.06 0.00 -0.04 2.34 2.27 3k4mB1 GLU 145 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.28 3k4mB1 GLN 146 H -0.02 0.45 -0.29 -0.55 8.47 8.06 3k4mB1 GLN 146 HA -0.05 0.12 0.32 -0.75 4.36 3.99 3k4mB1 GLN 146 HB2 -0.11 -0.03 -0.09 -0.04 2.15 1.88 3k4mB1 GLN 146 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.95 3k4mB1 GLN 146 HG2 -0.02 0.03 -0.25 -0.04 2.40 2.11 3k4mB1 GLN 146 HG3 -0.01 0.01 -0.50 -0.04 2.39 1.84 3k4mB1 GLN 146 HE21 0.05 0.59 0.19 -0.04 6.97 7.76 3k4mB1 GLN 146 HE22 0.03 0.05 -0.11 -0.04 7.69 7.62 3k4mB1 ASP 147 H 0.03 0.26 0.18 -0.55 8.40 8.33 3k4mB1 ASP 147 HA 0.02 0.15 0.68 -0.75 4.63 4.73 3k4mB1 ASP 147 HB2 0.06 0.10 0.13 -0.04 2.71 2.97 3k4mB1 ASP 147 HB3 0.05 0.03 0.21 -0.04 2.70 2.95 3k4mB1 PRO 148 HA -0.00 0.06 0.30 -0.51 4.44 4.29 3k4mB1 PRO 148 HB2 -0.02 0.00 -0.06 -0.04 2.28 2.17 3k4mB1 PRO 148 HB3 -0.03 0.05 0.11 -0.04 2.02 2.10 3k4mB1 PRO 148 HG2 -0.01 -0.02 0.04 -0.04 2.03 1.99 3k4mB1 PRO 148 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 3k4mB1 PRO 148 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 3k4mB1 PRO 148 HD3 -0.01 0.26 0.28 -0.04 3.65 4.14 3k4mB1 LEU 149 H 0.01 0.07 -0.39 -0.55 8.37 7.51 3k4mB1 LEU 149 HA 0.01 0.18 0.86 -0.75 4.35 4.64 3k4mB1 LEU 149 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 3k4mB1 LEU 149 HB3 0.00 0.00 0.18 -0.04 1.64 1.79 3k4mB1 LEU 149 HG -0.00 -0.03 -0.02 -0.04 1.64 1.55 3k4mB1 LEU 149 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 3k4mB1 LEU 149 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.74 3k4mB1 ARG 150 H 0.03 0.53 -0.25 -0.55 8.46 8.21 3k4mB1 ARG 150 HA 0.03 0.29 0.85 -0.75 4.34 4.76 3k4mB1 ARG 150 HB2 0.06 -0.00 0.14 -0.04 1.90 2.05 3k4mB1 ARG 150 HB3 0.05 -0.11 0.17 -0.04 1.80 1.87 3k4mB1 ARG 150 HG2 0.00 0.10 -0.06 -0.04 1.67 1.68 3k4mB1 ARG 150 HG3 0.02 -0.13 -0.38 -0.04 1.67 1.14 3k4mB1 ARG 150 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 3k4mB1 ARG 150 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 3k4mB1 ASN 151 H 0.03 0.16 -0.09 -0.55 8.53 8.08 3k4mB1 ASN 151 HA 0.08 0.15 0.71 -0.75 4.76 4.95 3k4mB1 ASN 151 HB2 0.02 0.11 -0.09 -0.04 2.88 2.89 3k4mB1 ASN 151 HB3 0.00 -0.01 0.05 -0.04 2.79 2.80 3k4mB1 ASN 151 HD21 0.02 0.59 0.07 -0.04 7.03 7.68 3k4mB1 ASN 151 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 3k4mB1 LEU 152 H -0.29 0.17 0.05 -0.55 8.37 7.75 3k4mB1 LEU 152 HA -0.31 0.16 0.43 -0.75 4.35 3.88 3k4mB1 LEU 152 HB2 -1.52 -0.01 0.17 -0.04 1.64 0.24 3k4mB1 LEU 152 HB3 -0.58 -0.08 -0.05 -0.04 1.64 0.90 3k4mB1 LEU 152 HG -0.96 0.04 -0.18 -0.04 1.64 0.49 3k4mB1 LEU 152 HD13 -1.13 -0.00 -0.12 -0.04 0.93 -0.36 3k4mB1 LEU 152 HD23 -1.02 0.01 -0.15 -0.04 0.89 -0.31 3k4mB1 SER 153 H -0.08 0.19 -0.12 -0.55 8.46 7.90 3k4mB1 SER 153 HA -0.01 0.19 0.28 -0.75 4.49 4.19 3k4mB1 SER 153 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 3k4mB1 SER 153 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 3k4mB1 GLY 154 H -0.07 0.31 -0.17 -0.55 8.43 7.96 3k4mB1 GLY 154 HA2 -0.04 0.10 0.51 -0.51 4.01 4.07 3k4mB1 GLY 154 HA3 -0.05 -0.14 -0.03 -0.51 4.01 3.28 3k4mB1 GLN 155 H -0.11 0.38 -0.49 -0.55 8.47 7.70 3k4mB1 GLN 155 HA -0.05 0.09 0.27 -0.75 4.36 3.92 3k4mB1 GLN 155 HB2 -0.13 0.28 0.15 -0.04 2.15 2.41 3k4mB1 GLN 155 HB3 0.12 -0.06 -0.05 -0.04 2.02 1.99 3k4mB1 GLN 155 HG2 -0.27 -0.11 0.07 -0.04 2.40 2.04 3k4mB1 GLN 155 HG3 -0.48 0.01 0.02 -0.04 2.39 1.90 3k4mB1 GLN 155 HE21 0.03 -0.10 0.09 -0.04 6.97 6.95 3k4mB1 GLN 155 HE22 -0.07 -0.06 0.12 -0.04 7.69 7.64 3k4mB1 ALA 156 H 0.03 0.21 0.25 -0.55 8.40 8.34 3k4mB1 ALA 156 HA 0.04 0.12 0.67 -0.75 4.34 4.42 3k4mB1 ALA 156 HB3 0.01 0.02 -0.26 -0.04 1.41 1.15 3k4mB1 VAL 157 H 0.07 0.74 0.25 -0.55 8.24 8.74 3k4mB1 VAL 157 HA 0.09 0.11 0.96 -0.75 4.13 4.53 3k4mB1 VAL 157 HB 0.21 -0.05 0.10 -0.04 2.12 2.35 3k4mB1 VAL 157 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.74 3k4mB1 VAL 157 HG23 0.23 0.05 -0.05 -0.04 0.95 1.14 3k4mB1 THR 158 H 0.10 0.10 0.21 -0.55 8.28 8.14 3k4mB1 THR 158 HA 0.07 0.37 0.95 -0.75 4.39 5.03 3k4mB1 THR 158 HB 0.07 -0.25 0.06 -0.04 4.32 4.16 3k4mB1 THR 158 HG23 0.08 -0.01 -0.24 -0.04 1.22 1.01 3k4mB1 ARG 159 H 0.04 0.32 0.03 -0.55 8.46 8.31 3k4mB1 ARG 159 HA -0.01 0.11 0.98 -0.75 4.34 4.66 3k4mB1 ARG 159 HB2 0.01 0.09 0.15 -0.04 1.90 2.12 3k4mB1 ARG 159 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 3k4mB1 ARG 159 HG2 -0.16 -0.04 -0.05 -0.04 1.67 1.38 3k4mB1 ARG 159 HG3 -0.01 -0.05 -0.50 -0.04 1.67 1.08 3k4mB1 ARG 159 HD2 0.03 0.06 -0.07 -0.04 3.22 3.20 3k4mB1 ARG 159 HD3 -0.35 0.01 -0.07 -0.04 3.22 2.77 3k4mB1 VAL 160 H 0.01 0.28 0.02 -0.55 8.24 8.00 3k4mB1 VAL 160 HA 0.02 -0.02 0.53 -0.75 4.13 3.91 3k4mB1 VAL 160 HB 0.03 0.11 0.14 -0.04 2.12 2.35 3k4mB1 VAL 160 HG13 0.03 0.00 -0.11 -0.04 0.97 0.86 3k4mB1 VAL 160 HG23 0.03 -0.03 -0.26 -0.04 0.95 0.65 3k4mB1 VAL 161 H 0.02 0.65 -0.02 -0.55 8.24 8.34 3k4mB1 VAL 161 HA 0.01 -0.06 0.38 -0.75 4.13 3.70 3k4mB1 VAL 161 HB 0.02 -0.01 -0.08 -0.04 2.12 2.01 3k4mB1 VAL 161 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 3k4mB1 VAL 161 HG23 0.01 0.00 -0.25 -0.04 0.95 0.67 3k4mB1 GLY 162 H 0.00 0.05 0.05 -0.55 8.43 7.99 3k4mB1 GLY 162 HA2 -0.01 0.24 0.39 -0.51 4.01 4.12 3k4mB1 GLY 162 HA3 -0.01 0.21 0.77 -0.51 4.01 4.47 3k4mB1 GLY 163 H -0.02 0.53 -0.16 -0.55 8.43 8.24 3k4mB1 GLY 163 HA2 -0.02 0.12 0.31 -0.51 4.01 3.91 3k4mB1 GLY 163 HA3 -0.06 -0.11 0.54 -0.51 4.01 3.87 3k4mB1 MET 164 H -0.11 0.10 0.26 -0.55 8.47 8.17 3k4mB1 MET 164 HA -0.51 0.21 0.58 -0.75 4.52 4.04 3k4mB1 MET 164 HB2 -0.15 -0.06 0.16 -0.04 2.15 2.06 3k4mB1 MET 164 HB3 -0.25 0.08 0.13 -0.04 2.03 1.95 3k4mB1 MET 164 HG2 0.09 0.13 0.06 -0.04 2.63 2.86 3k4mB1 MET 164 HG3 -0.00 -0.11 0.17 -0.04 2.56 2.58 3k4mB1 MET 164 HE3 0.10 -0.00 0.08 -0.04 2.10 2.24 3k4mB1 SER 165 H -0.29 0.17 -0.03 -0.55 8.46 7.76 3k4mB1 SER 165 HA -1.06 0.05 0.61 -0.75 4.49 3.33 3k4mB1 SER 165 HB2 -0.58 0.03 0.18 -0.04 3.95 3.55 3k4mB1 SER 165 HB3 -0.49 -0.09 0.20 -0.04 3.93 3.51 3k4mB1 THR 166 H -0.18 0.30 -0.74 -0.55 8.28 7.11 3k4mB1 THR 166 HA -0.09 0.18 0.49 -0.75 4.39 4.21 3k4mB1 THR 166 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 3k4mB1 THR 166 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 3k4mB1 HIS 167 H -0.23 0.32 -0.25 -0.55 8.41 7.71 3k4mB1 HIS 167 HA 0.07 0.12 0.69 -0.75 4.63 4.76 3k4mB1 HIS 167 HB2 0.07 -0.03 0.08 -0.04 3.26 3.34 3k4mB1 HIS 167 HB3 0.01 0.02 -0.28 -0.04 3.20 2.91 3k4mB1 HIS 167 HD2 0.14 -0.05 -0.47 -0.04 6.97 6.54 3k4mB1 HIS 167 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 3k4mB1 TRP 168 H 0.45 0.05 0.10 -0.55 7.97 8.02 3k4mB1 TRP 168 HA 0.17 0.10 0.24 -0.75 4.62 4.38 3k4mB1 TRP 168 HB2 0.04 -0.11 0.16 -0.04 3.23 3.28 3k4mB1 TRP 168 HB3 -0.07 0.08 0.07 -0.04 3.23 3.27 3k4mB1 TRP 168 HD1 -0.03 -0.03 -0.02 -0.04 7.22 7.10 3k4mB1 TRP 168 HE1 0.22 0.55 0.14 -0.04 10.20 11.07 3k4mB1 TRP 168 HE3 0.00 0.02 0.00 -0.04 7.59 7.57 3k4mB1 TRP 168 HZ2 -0.32 0.09 -0.18 -0.04 7.44 6.99 3k4mB1 TRP 168 HZ3 -0.19 0.03 -0.13 -0.04 7.13 6.80 3k4mB1 TRP 168 HH2 -1.35 0.05 -0.16 -0.04 7.19 5.70 3k4mB1 THR 169 H 0.12 0.08 0.18 -0.55 8.28 8.11 3k4mB1 THR 169 HA -0.32 0.22 0.50 -0.75 4.39 4.04 3k4mB1 THR 169 HB 0.00 -0.06 0.12 -0.04 4.32 4.34 3k4mB1 THR 169 HG23 -0.06 0.00 0.00 -0.04 1.22 1.12 3k4mB1 CYS 170 H -1.36 -0.02 -0.20 -0.55 8.50 6.38 3k4mB1 CYS 170 HA -2.70 -0.01 0.21 -0.75 4.58 1.33 3k4mB1 CYS 170 HB2 -0.11 0.24 -0.10 -0.04 2.97 2.95 3k4mB1 CYS 170 HB3 -0.28 -0.08 0.19 -0.04 2.97 2.76 3k4mB1 ALA 171 H -0.31 -0.03 -0.43 -0.55 8.40 7.09 3k4mB1 ALA 171 HA -0.11 0.33 0.63 -0.75 4.34 4.43 3k4mB1 ALA 171 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 3k4mB1 THR 172 H -0.07 0.75 0.12 -0.55 8.28 8.52 3k4mB1 THR 172 HA -0.00 0.10 0.83 -0.75 4.39 4.55 3k4mB1 THR 172 HB 0.08 -0.06 -0.02 -0.04 4.32 4.27 3k4mB1 THR 172 HG23 -0.11 0.02 -0.37 -0.04 1.22 0.71 3k4mB1 PRO 173 HA -0.11 0.11 0.74 -0.51 4.44 4.67 3k4mB1 PRO 173 HB2 -0.13 0.12 -0.10 -0.04 2.28 2.13 3k4mB1 PRO 173 HB3 -0.09 0.05 0.10 -0.04 2.02 2.04 3k4mB1 PRO 173 HG2 -0.24 -0.02 -0.00 -0.04 2.03 1.73 3k4mB1 PRO 173 HG3 -0.49 0.01 0.05 -0.04 2.03 1.56 3k4mB1 PRO 173 HD2 -0.10 0.18 0.04 -0.04 3.68 3.76 3k4mB1 PRO 173 HD3 -0.10 0.09 -0.24 -0.04 3.65 3.36 3k4mB1 ARG 174 H -0.23 0.14 0.11 -0.55 8.46 7.92 3k4mB1 ARG 174 HA -0.77 0.06 0.63 -0.75 4.34 3.51 3k4mB1 ARG 174 HB2 -0.31 -0.04 -0.02 -0.04 1.90 1.49 3k4mB1 ARG 174 HB3 -0.61 0.14 -0.12 -0.04 1.80 1.16 3k4mB1 ARG 174 HG2 -1.77 0.00 -0.03 -0.04 1.67 -0.17 3k4mB1 ARG 174 HG3 -0.47 0.01 -0.02 -0.04 1.67 1.15 3k4mB1 ARG 174 HD2 -0.20 -0.02 -0.05 -0.04 3.22 2.91 3k4mB1 ARG 174 HD3 -0.24 0.01 -0.06 -0.04 3.22 2.89 3k4mB1 PHE 175 H -0.11 0.12 0.04 -0.55 8.34 7.83 3k4mB1 PHE 175 HA -0.24 0.02 0.58 -0.75 4.62 4.23 3k4mB1 PHE 175 HB2 -0.29 -0.04 -0.00 -0.04 3.15 2.78 3k4mB1 PHE 175 HB3 -0.30 0.12 -0.25 -0.04 3.06 2.58 3k4mB1 PHE 175 HD2 -0.25 0.01 -0.26 -0.04 7.28 6.73 3k4mB1 PHE 175 HE2 -0.35 0.05 -0.29 -0.04 7.38 6.75 3k4mB1 PHE 175 HZ -0.65 0.02 -0.17 -0.04 7.32 6.49 3k4mB1 ASP 176 H -0.14 0.12 0.08 -0.55 8.40 7.91 3k4mB1 ASP 176 HA -0.08 0.19 0.72 -0.75 4.63 4.70 3k4mB1 ASP 176 HB2 -0.05 -0.07 0.12 -0.04 2.71 2.67 3k4mB1 ASP 176 HB3 -0.06 0.13 0.08 -0.04 2.70 2.81 3k4mB1 ARG 177 H -0.07 0.17 0.09 -0.55 8.46 8.10 3k4mB1 ARG 177 HA -0.12 0.11 0.21 -0.75 4.34 3.78 3k4mB1 ARG 177 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 3k4mB1 ARG 177 HB3 -0.01 0.04 0.01 -0.04 1.80 1.79 3k4mB1 ARG 177 HG2 -0.01 0.03 0.05 -0.04 1.67 1.69 3k4mB1 ARG 177 HG3 -0.02 -0.02 0.11 -0.04 1.67 1.70 3k4mB1 ARG 177 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 3k4mB1 ARG 177 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 3k4mB1 GLU 178 H -0.08 0.04 -0.31 -0.55 8.60 7.71 3k4mB1 GLU 178 HA -0.04 0.10 0.31 -0.75 4.29 3.90 3k4mB1 GLU 178 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 3k4mB1 GLU 178 HB3 -0.02 -0.08 0.05 -0.04 1.99 1.90 3k4mB1 GLU 178 HG2 -0.17 -0.01 -0.24 -0.04 2.34 1.88 3k4mB1 GLU 178 HG3 0.04 0.06 -0.15 -0.04 2.34 2.24 3k4mB1 GLN 179 H -0.25 0.36 -0.39 -0.55 8.47 7.64 3k4mB1 GLN 179 HA -0.28 0.35 0.82 -0.75 4.36 4.49 3k4mB1 GLN 179 HB2 -0.56 0.01 -0.03 -0.04 2.15 1.53 3k4mB1 GLN 179 HB3 -0.85 -0.07 0.11 -0.04 2.02 1.17 3k4mB1 GLN 179 HG2 -1.14 0.12 -0.01 -0.04 2.40 1.33 3k4mB1 GLN 179 HG3 -0.95 -0.05 -0.09 -0.04 2.39 1.25 3k4mB1 GLN 179 HE21 -0.31 0.05 0.05 -0.04 6.97 6.72 3k4mB1 GLN 179 HE22 -0.43 -0.11 0.07 -0.04 7.69 7.17 3k4mB1 ARG 180 H -0.13 0.50 -0.25 -0.55 8.46 8.03 3k4mB1 ARG 180 HA -0.01 0.09 0.41 -0.75 4.34 4.08 3k4mB1 ARG 180 HB2 -0.26 0.07 -0.33 -0.04 1.90 1.34 3k4mB1 ARG 180 HB3 -0.26 -0.02 -0.09 -0.04 1.80 1.39 3k4mB1 ARG 180 HG2 -1.46 0.14 -0.13 -0.04 1.67 0.18 3k4mB1 ARG 180 HG3 -1.08 -0.06 -0.10 -0.04 1.67 0.38 3k4mB1 ARG 180 HD2 -1.47 -0.03 -0.11 -0.04 3.22 1.57 3k4mB1 ARG 180 HD3 -0.45 0.10 -0.37 -0.04 3.22 2.46 3k4mB1 PRO 181 HA 0.10 0.07 0.59 -0.51 4.44 4.69 3k4mB1 PRO 181 HB2 0.17 0.09 -0.18 -0.04 2.28 2.32 3k4mB1 PRO 181 HB3 0.10 0.07 0.08 -0.04 2.02 2.22 3k4mB1 PRO 181 HG2 0.57 0.01 -0.01 -0.04 2.03 2.56 3k4mB1 PRO 181 HG3 0.18 0.02 0.06 -0.04 2.03 2.25 3k4mB1 PRO 181 HD2 -0.07 0.03 0.16 -0.04 3.68 3.76 3k4mB1 PRO 181 HD3 0.12 0.18 0.17 -0.04 3.65 4.09 3k4mB1 LEU 182 H 0.12 0.12 0.10 -0.55 8.37 8.16 3k4mB1 LEU 182 HA 0.31 0.04 0.51 -0.75 4.35 4.46 3k4mB1 LEU 182 HB2 0.31 0.00 0.06 -0.04 1.64 1.98 3k4mB1 LEU 182 HB3 0.40 -0.05 -0.18 -0.04 1.64 1.77 3k4mB1 LEU 182 HG 0.15 0.11 0.00 -0.04 1.64 1.87 3k4mB1 LEU 182 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 3k4mB1 LEU 182 HD23 0.16 0.01 -0.00 -0.04 0.89 1.01 3k4mB1 LEU 183 H 0.29 0.05 0.16 -0.55 8.37 8.32 3k4mB1 LEU 183 HA -0.04 0.22 0.82 -0.75 4.35 4.59 3k4mB1 LEU 183 HB2 -0.24 -0.05 0.04 -0.04 1.64 1.35 3k4mB1 LEU 183 HB3 -0.23 0.03 0.02 -0.04 1.64 1.42 3k4mB1 LEU 183 HG -0.54 0.08 -0.19 -0.04 1.64 0.95 3k4mB1 LEU 183 HD13 -1.20 -0.01 -0.10 -0.04 0.93 -0.42 3k4mB1 LEU 183 HD23 -0.29 0.04 -0.06 -0.04 0.89 0.54 3k4mB1 VAL 184 H 0.21 0.02 0.07 -0.55 8.24 8.00 3k4mB1 VAL 184 HA 0.14 0.23 0.64 -0.75 4.13 4.38 3k4mB1 VAL 184 HB 0.08 -0.14 -0.01 -0.04 2.12 2.01 3k4mB1 VAL 184 HG13 0.02 0.05 -0.14 -0.04 0.97 0.86 3k4mB1 VAL 184 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 3k4mB1 LYS 185 H -0.18 0.22 -0.02 -0.55 8.42 7.89 3k4mB1 LYS 185 HA 0.01 0.05 0.68 -0.75 4.32 4.30 3k4mB1 LYS 185 HB2 -0.22 0.04 -0.01 -0.04 1.87 1.64 3k4mB1 LYS 185 HB3 -0.60 0.02 0.03 -0.04 1.79 1.21 3k4mB1 LYS 185 HG2 -0.68 -0.01 0.06 -0.04 1.46 0.79 3k4mB1 LYS 185 HG3 -0.26 0.03 0.01 -0.04 1.46 1.20 3k4mB1 LYS 185 HD2 -0.88 -0.00 -0.02 -0.04 1.69 0.75 3k4mB1 LYS 185 HD3 -0.30 0.04 -0.02 -0.04 1.68 1.36 3k4mB1 LYS 185 HE2 -0.21 0.02 -0.03 -0.04 2.99 2.73 3k4mB1 LYS 185 HE3 -0.20 0.01 -0.05 -0.04 2.99 2.71 3k4mB1 ASP 186 H 0.00 0.14 0.14 -0.55 8.40 8.14 3k4mB1 ASP 186 HA 0.00 0.00 0.32 -0.75 4.63 4.21 3k4mB1 ASP 186 HB2 -0.04 0.19 -0.25 -0.04 2.71 2.57 3k4mB1 ASP 186 HB3 -0.01 0.01 0.22 -0.04 2.70 2.88 3k4mB1 ASP 187 H 0.03 0.12 -0.36 -0.55 8.40 7.65 3k4mB1 ASP 187 HA 0.02 0.11 0.49 -0.75 4.63 4.49 3k4mB1 ASP 187 HB2 0.01 0.29 -0.29 -0.04 2.71 2.68 3k4mB1 ASP 187 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.62 3k4mB1 ALA 188 H 0.03 0.25 0.07 -0.55 8.40 8.21 3k4mB1 ALA 188 HA 0.07 0.08 0.25 -0.75 4.34 3.98 3k4mB1 ALA 188 HB3 0.04 0.04 0.11 -0.04 1.41 1.57 3k4mB1 ASP 189 H 0.04 0.08 -0.24 -0.55 8.40 7.73 3k4mB1 ASP 189 HA 0.04 0.10 0.43 -0.75 4.63 4.44 3k4mB1 ASP 189 HB2 0.03 -0.04 0.04 -0.04 2.71 2.70 3k4mB1 ASP 189 HB3 0.03 0.07 -0.07 -0.04 2.70 2.69 3k4mB1 ALA 190 H 0.04 0.16 -0.12 -0.55 8.40 7.94 3k4mB1 ALA 190 HA 0.03 0.07 0.42 -0.75 4.34 4.11 3k4mB1 ALA 190 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 3k4mB1 ASP 191 H 0.08 0.55 -0.13 -0.55 8.40 8.35 3k4mB1 ASP 191 HA 0.11 0.03 0.45 -0.75 4.63 4.47 3k4mB1 ASP 191 HB2 0.14 0.10 0.09 -0.04 2.71 3.00 3k4mB1 ASP 191 HB3 0.14 0.08 0.12 -0.04 2.70 3.00 3k4mB1 ASP 192 H 0.12 0.64 -0.01 -0.55 8.40 8.61 3k4mB1 ASP 192 HA 0.19 -0.00 0.48 -0.75 4.63 4.54 3k4mB1 ASP 192 HB2 0.08 0.17 0.23 -0.04 2.71 3.15 3k4mB1 ASP 192 HB3 0.08 -0.03 0.01 -0.04 2.70 2.72 3k4mB1 ALA 193 H 0.08 0.35 -0.35 -0.55 8.40 7.93 3k4mB1 ALA 193 HA 0.07 0.04 0.40 -0.75 4.34 4.09 3k4mB1 ALA 193 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 3k4mB1 GLU 194 H 0.04 0.54 -0.07 -0.55 8.60 8.57 3k4mB1 GLU 194 HA -0.06 0.05 0.49 -0.75 4.29 4.01 3k4mB1 GLU 194 HB2 -0.06 0.00 0.09 -0.04 2.09 2.08 3k4mB1 GLU 194 HB3 -0.07 0.05 0.18 -0.04 1.99 2.10 3k4mB1 GLU 194 HG2 -0.23 -0.02 -0.08 -0.04 2.34 1.97 3k4mB1 GLU 194 HG3 -0.39 -0.01 -0.26 -0.04 2.34 1.64 3k4mB1 TRP 195 H 0.21 0.56 -0.12 -0.55 7.97 8.07 3k4mB1 TRP 195 HA -0.17 0.05 0.58 -0.75 4.62 4.32 3k4mB1 TRP 195 HB2 0.01 0.10 0.13 -0.04 3.23 3.43 3k4mB1 TRP 195 HB3 0.03 -0.03 -0.04 -0.04 3.23 3.15 3k4mB1 TRP 195 HD1 -0.00 -0.00 -0.08 -0.04 7.22 7.09 3k4mB1 TRP 195 HE1 -0.02 0.24 0.02 -0.04 10.20 10.40 3k4mB1 TRP 195 HE3 -1.03 -0.07 0.03 -0.04 7.59 6.47 3k4mB1 TRP 195 HZ2 -0.09 0.09 -0.07 -0.04 7.44 7.32 3k4mB1 TRP 195 HZ3 -0.67 -0.03 0.01 -0.04 7.13 6.40 3k4mB1 TRP 195 HH2 -0.23 -0.02 -0.05 -0.04 7.19 6.85 3k4mB1 ASP 196 H 0.19 0.52 -0.19 -0.55 8.40 8.38 3k4mB1 ASP 196 HA 0.23 0.01 0.43 -0.75 4.63 4.55 3k4mB1 ASP 196 HB2 0.12 0.02 0.12 -0.04 2.71 2.93 3k4mB1 ASP 196 HB3 0.09 0.07 0.17 -0.04 2.70 2.99 3k4mB1 ARG 197 H 0.04 0.59 -0.14 -0.55 8.46 8.40 3k4mB1 ARG 197 HA 0.00 -0.00 0.32 -0.75 4.34 3.91 3k4mB1 ARG 197 HB2 -0.02 0.14 0.19 -0.04 1.90 2.18 3k4mB1 ARG 197 HB3 -0.06 0.10 0.12 -0.04 1.80 1.91 3k4mB1 ARG 197 HG2 -0.05 -0.01 -0.05 -0.04 1.67 1.51 3k4mB1 ARG 197 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 3k4mB1 ARG 197 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 3k4mB1 ARG 197 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.13 3k4mB1 LEU 198 H -0.06 0.35 -0.39 -0.55 8.37 7.73 3k4mB1 LEU 198 HA -0.15 0.06 0.29 -0.75 4.35 3.79 3k4mB1 LEU 198 HB2 -0.27 0.04 0.17 -0.04 1.64 1.55 3k4mB1 LEU 198 HB3 -0.29 -0.07 -0.00 -0.04 1.64 1.23 3k4mB1 LEU 198 HG -0.24 0.15 0.08 -0.04 1.64 1.59 3k4mB1 LEU 198 HD13 -0.53 0.00 -0.08 -0.04 0.93 0.28 3k4mB1 LEU 198 HD23 -0.20 0.00 -0.06 -0.04 0.89 0.59 3k4mB1 TYR 199 H 0.12 0.76 0.03 -0.55 8.29 8.66 3k4mB1 TYR 199 HA 0.02 0.00 0.50 -0.75 4.56 4.33 3k4mB1 TYR 199 HB2 0.08 0.19 0.18 -0.04 3.06 3.47 3k4mB1 TYR 199 HB3 0.03 -0.05 -0.04 -0.04 2.98 2.88 3k4mB1 TYR 199 HD2 0.07 0.02 -0.09 -0.04 7.15 7.12 3k4mB1 TYR 199 HE2 -0.26 0.02 -0.15 -0.04 6.85 6.41 3k4mB1 THR 200 H 0.09 0.56 -0.37 -0.55 8.28 8.02 3k4mB1 THR 200 HA 0.04 -0.01 0.30 -0.75 4.39 3.97 3k4mB1 THR 200 HB 0.01 0.16 0.14 -0.04 4.32 4.59 3k4mB1 THR 200 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 3k4mB1 LYS 201 H -0.08 0.48 -0.09 -0.55 8.42 8.17 3k4mB1 LYS 201 HA -0.18 0.03 0.45 -0.75 4.32 3.87 3k4mB1 LYS 201 HB2 -0.16 0.08 0.14 -0.04 1.87 1.90 3k4mB1 LYS 201 HB3 -0.30 0.09 0.10 -0.04 1.79 1.65 3k4mB1 LYS 201 HG2 -0.80 -0.01 -0.07 -0.04 1.46 0.54 3k4mB1 LYS 201 HG3 -0.25 -0.03 0.07 -0.04 1.46 1.21 3k4mB1 LYS 201 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 3k4mB1 LYS 201 HD3 -0.14 0.00 -0.03 -0.04 1.68 1.47 3k4mB1 LYS 201 HE2 0.12 -0.00 -0.01 -0.04 2.99 3.06 3k4mB1 LYS 201 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3k4mB1 ALA 202 H -0.13 0.46 -0.25 -0.55 8.40 7.93 3k4mB1 ALA 202 HA -0.37 0.06 0.53 -0.75 4.34 3.81 3k4mB1 ALA 202 HB3 0.00 0.00 0.02 -0.04 1.41 1.40 3k4mB1 GLU 203 H 0.04 0.72 -0.10 -0.55 8.60 8.72 3k4mB1 GLU 203 HA 0.17 -0.06 0.44 -0.75 4.29 4.09 3k4mB1 GLU 203 HB2 0.04 0.16 0.17 -0.04 2.09 2.43 3k4mB1 GLU 203 HB3 0.06 -0.00 0.01 -0.04 1.99 2.01 3k4mB1 GLU 203 HG2 0.06 -0.05 -0.01 -0.04 2.34 2.29 3k4mB1 GLU 203 HG3 0.10 0.00 0.02 -0.04 2.34 2.42 3k4mB1 SER 204 H -0.01 0.38 -0.32 -0.55 8.46 7.96 3k4mB1 SER 204 HA 0.08 0.06 0.44 -0.75 4.49 4.32 3k4mB1 SER 204 HB2 0.06 -0.04 0.08 -0.04 3.95 4.01 3k4mB1 SER 204 HB3 0.02 0.06 0.11 -0.04 3.93 4.08 3k4mB1 TYR 205 H 0.02 0.36 -0.15 -0.55 8.29 7.97 3k4mB1 TYR 205 HA -0.01 0.08 0.42 -0.75 4.56 4.30 3k4mB1 TYR 205 HB2 -0.16 -0.00 0.12 -0.04 3.06 2.98 3k4mB1 TYR 205 HB3 -0.15 -0.06 -0.00 -0.04 2.98 2.72 3k4mB1 TYR 205 HD2 -0.10 -0.07 -0.03 -0.04 7.15 6.90 3k4mB1 TYR 205 HE2 -0.09 -0.04 -0.02 -0.04 6.85 6.65 3k4mB1 PHE 206 H 0.26 0.63 -0.24 -0.55 8.34 8.43 3k4mB1 PHE 206 HA 0.18 0.07 0.53 -0.75 4.62 4.65 3k4mB1 PHE 206 HB2 0.15 0.15 0.06 -0.04 3.15 3.47 3k4mB1 PHE 206 HB3 0.20 -0.10 -0.05 -0.04 3.06 3.07 3k4mB1 PHE 206 HD2 0.22 0.05 -0.09 -0.04 7.28 7.42 3k4mB1 PHE 206 HE2 0.05 -0.09 -0.25 -0.04 7.38 7.05 3k4mB1 PHE 206 HZ -0.28 -0.15 -0.15 -0.04 7.32 6.71 3k4mB1 GLN 207 H 0.20 0.31 -0.46 -0.55 8.47 7.98 3k4mB1 GLN 207 HA 0.10 0.05 0.29 -0.75 4.36 4.04 3k4mB1 GLN 207 HB2 0.11 0.05 0.06 -0.04 2.15 2.33 3k4mB1 GLN 207 HB3 0.05 -0.07 0.12 -0.04 2.02 2.07 3k4mB1 GLN 207 HG2 0.12 0.15 -0.22 -0.04 2.40 2.41 3k4mB1 GLN 207 HG3 0.07 -0.09 -0.07 -0.04 2.39 2.26 3k4mB1 GLN 207 HE21 0.06 -0.17 0.07 -0.04 6.97 6.90 3k4mB1 GLN 207 HE22 0.10 0.63 0.16 -0.04 7.69 8.54 3k4mB1 THR 208 H 0.16 0.35 -0.07 -0.55 8.28 8.17 3k4mB1 THR 208 HA 0.04 0.14 0.42 -0.75 4.39 4.23 3k4mB1 THR 208 HB 0.08 -0.06 0.07 -0.04 4.32 4.37 3k4mB1 THR 208 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 3k4mB1 GLY 209 H -0.00 0.59 0.43 -0.55 8.43 8.90 3k4mB1 GLY 209 HA2 0.00 0.10 0.34 -0.51 4.01 3.95 3k4mB1 GLY 209 HA3 -0.01 0.00 0.51 -0.51 4.01 4.00 3k4mB1 THR 210 H -0.00 0.15 0.17 -0.55 8.28 8.05 3k4mB1 THR 210 HA 0.01 0.28 0.78 -0.75 4.39 4.71 3k4mB1 THR 210 HB 0.03 -0.01 0.18 -0.04 4.32 4.48 3k4mB1 THR 210 HG23 0.01 0.02 -0.23 -0.04 1.22 0.97 3k4mB1 ASP 211 H -0.02 0.12 0.07 -0.55 8.40 8.02 3k4mB1 ASP 211 HA -0.03 0.33 1.26 -0.75 4.63 5.44 3k4mB1 ASP 211 HB2 -0.06 0.00 0.20 -0.04 2.71 2.81 3k4mB1 ASP 211 HB3 -0.02 0.05 -0.10 -0.04 2.70 2.59 3k4mB1 GLN 212 H -0.01 0.19 -0.04 -0.55 8.47 8.06 3k4mB1 GLN 212 HA -0.23 0.13 0.23 -0.75 4.36 3.75 3k4mB1 GLN 212 HB2 -0.11 0.08 -0.08 -0.04 2.15 2.00 3k4mB1 GLN 212 HB3 -0.41 -0.00 0.02 -0.04 2.02 1.58 3k4mB1 GLN 212 HG2 -0.21 0.08 -0.17 -0.04 2.40 2.07 3k4mB1 GLN 212 HG3 -0.13 -0.08 -0.01 -0.04 2.39 2.13 3k4mB1 GLN 212 HE21 -0.03 0.17 0.28 -0.04 6.97 7.34 3k4mB1 GLN 212 HE22 -0.09 0.66 0.23 -0.04 7.69 8.45 3k4mB1 PHE 213 H 0.06 0.09 -0.40 -0.55 8.34 7.54 3k4mB1 PHE 213 HA -0.19 0.22 0.77 -0.75 4.62 4.67 3k4mB1 PHE 213 HB2 -0.44 0.00 -0.02 -0.04 3.15 2.65 3k4mB1 PHE 213 HB3 -0.29 0.03 0.12 -0.04 3.06 2.88 3k4mB1 PHE 213 HD2 -0.11 -0.05 -0.16 -0.04 7.28 6.92 3k4mB1 PHE 213 HE2 -0.09 -0.04 -0.11 -0.04 7.38 7.10 3k4mB1 PHE 213 HZ 0.08 0.00 -0.12 -0.04 7.32 7.25 3k4mB1 LYS 214 H -0.15 0.41 -0.24 -0.55 8.42 7.89 3k4mB1 LYS 214 HA -0.03 0.07 0.31 -0.75 4.32 3.92 3k4mB1 LYS 214 HB2 -0.08 -0.01 0.08 -0.04 1.87 1.81 3k4mB1 LYS 214 HB3 -0.08 0.02 0.18 -0.04 1.79 1.87 3k4mB1 LYS 214 HG2 -0.20 0.07 0.06 -0.04 1.46 1.35 3k4mB1 LYS 214 HG3 -0.29 -0.02 -0.16 -0.04 1.46 0.95 3k4mB1 LYS 214 HD2 -0.11 -0.04 0.01 -0.04 1.69 1.51 3k4mB1 LYS 214 HD3 -0.10 0.03 0.09 -0.04 1.68 1.66 3k4mB1 LYS 214 HE2 -0.16 0.03 -0.01 -0.04 2.99 2.81 3k4mB1 LYS 214 HE3 -0.19 -0.04 -0.03 -0.04 2.99 2.69 3k4mB1 GLU 215 H -0.26 0.09 -0.41 -0.55 8.60 7.48 3k4mB1 GLU 215 HA -0.81 0.24 0.81 -0.75 4.29 3.77 3k4mB1 GLU 215 HB2 -0.43 0.01 0.01 -0.04 2.09 1.64 3k4mB1 GLU 215 HB3 -0.60 -0.00 0.13 -0.04 1.99 1.48 3k4mB1 GLU 215 HG2 -2.61 -0.01 -0.05 -0.04 2.34 -0.37 3k4mB1 GLU 215 HG3 -0.83 -0.02 -0.20 -0.04 2.34 1.25 3k4mB1 SER 216 H -0.01 0.60 -0.37 -0.55 8.46 8.13 3k4mB1 SER 216 HA 0.00 0.14 0.79 -0.75 4.49 4.67 3k4mB1 SER 216 HB2 0.12 0.04 -0.03 -0.04 3.95 4.05 3k4mB1 SER 216 HB3 0.18 0.13 0.08 -0.04 3.93 4.29 3k4mB1 ILE 217 H -0.07 0.23 0.17 -0.55 8.25 8.04 3k4mB1 ILE 217 HA -0.49 0.06 0.48 -0.75 4.18 3.47 3k4mB1 ILE 217 HB -0.38 0.01 0.18 -0.04 1.89 1.66 3k4mB1 ILE 217 HG12 -1.69 -0.03 0.07 -0.04 1.49 -0.20 3k4mB1 ILE 217 HG13 -0.20 0.02 0.08 -0.04 1.21 1.07 3k4mB1 ILE 217 HG23 -1.00 0.03 -0.11 -0.04 0.93 -0.20 3k4mB1 ILE 217 HD13 -0.53 0.04 0.10 -0.04 0.88 0.44 3k4mB1 ARG 218 H -0.10 0.21 -0.12 -0.55 8.46 7.90 3k4mB1 ARG 218 HA -0.07 0.07 0.31 -0.75 4.34 3.90 3k4mB1 ARG 218 HB2 0.01 0.15 -0.01 -0.04 1.90 2.01 3k4mB1 ARG 218 HB3 -0.00 0.04 -0.07 -0.04 1.80 1.73 3k4mB1 ARG 218 HG2 -0.07 -0.01 0.00 -0.04 1.67 1.55 3k4mB1 ARG 218 HG3 -0.10 -0.10 0.02 -0.04 1.67 1.45 3k4mB1 ARG 218 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 3k4mB1 ARG 218 HD3 -0.04 0.09 0.07 -0.04 3.22 3.30 3k4mB1 HIS 219 H 0.14 0.10 -0.52 -0.55 8.41 7.59 3k4mB1 HIS 219 HA 0.02 -0.04 0.49 -0.75 4.63 4.34 3k4mB1 HIS 219 HB2 0.08 0.11 0.03 -0.04 3.26 3.44 3k4mB1 HIS 219 HB3 0.09 0.19 0.12 -0.04 3.20 3.55 3k4mB1 HIS 219 HD2 0.11 0.08 -0.17 -0.04 6.97 6.95 3k4mB1 HIS 219 HE1 0.01 0.36 -0.13 -0.04 7.75 7.95 3k4mB1 ASN 220 H 0.23 0.63 -0.12 -0.55 8.53 8.72 3k4mB1 ASN 220 HA 0.12 -0.04 0.37 -0.75 4.76 4.45 3k4mB1 ASN 220 HB2 0.57 0.08 0.11 -0.04 2.88 3.61 3k4mB1 ASN 220 HB3 0.51 -0.05 0.02 -0.04 2.79 3.23 3k4mB1 ASN 220 HD21 0.28 0.64 0.09 -0.04 7.03 7.99 3k4mB1 ASN 220 HD22 0.45 0.19 -0.13 -0.04 7.74 8.20 3k4mB1 LEU 221 H 0.15 0.76 -0.09 -0.55 8.37 8.64 3k4mB1 LEU 221 HA 0.34 -0.00 0.39 -0.75 4.35 4.32 3k4mB1 LEU 221 HB2 0.10 0.10 0.07 -0.04 1.64 1.86 3k4mB1 LEU 221 HB3 0.05 0.06 0.10 -0.04 1.64 1.81 3k4mB1 LEU 221 HG 0.10 -0.03 -0.16 -0.04 1.64 1.51 3k4mB1 LEU 221 HD13 0.25 0.01 -0.03 -0.04 0.93 1.12 3k4mB1 LEU 221 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 3k4mB1 VAL 222 H 0.01 0.47 -0.28 -0.55 8.24 7.89 3k4mB1 VAL 222 HA 0.01 0.03 0.41 -0.75 4.13 3.82 3k4mB1 VAL 222 HB -0.11 0.05 0.13 -0.04 2.12 2.15 3k4mB1 VAL 222 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.66 3k4mB1 VAL 222 HG23 -0.01 0.05 0.01 -0.04 0.95 0.95 3k4mB1 LEU 223 H -0.17 0.74 0.05 -0.55 8.37 8.43 3k4mB1 LEU 223 HA -0.13 -0.04 0.40 -0.75 4.35 3.82 3k4mB1 LEU 223 HB2 -0.33 0.03 0.03 -0.04 1.64 1.32 3k4mB1 LEU 223 HB3 -0.04 0.01 0.13 -0.04 1.64 1.70 3k4mB1 LEU 223 HG 0.04 -0.00 -0.24 -0.04 1.64 1.40 3k4mB1 LEU 223 HD13 0.07 0.01 -0.22 -0.04 0.93 0.74 3k4mB1 LEU 223 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 3k4mB1 ASN 224 H 0.05 0.75 -0.04 -0.55 8.53 8.75 3k4mB1 ASN 224 HA 0.03 -0.07 0.42 -0.75 4.76 4.38 3k4mB1 ASN 224 HB2 0.09 0.15 0.08 -0.04 2.88 3.16 3k4mB1 ASN 224 HB3 0.03 -0.06 0.02 -0.04 2.79 2.73 3k4mB1 ASN 224 HD21 0.16 -0.08 -0.02 -0.04 7.03 7.05 3k4mB1 ASN 224 HD22 0.08 0.02 -0.06 -0.04 7.74 7.74 3k4mB1 LYS 225 H 0.01 0.51 -0.19 -0.55 8.42 8.20 3k4mB1 LYS 225 HA -0.00 -0.02 0.36 -0.75 4.32 3.90 3k4mB1 LYS 225 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 3k4mB1 LYS 225 HB3 0.02 0.03 0.18 -0.04 1.79 1.97 3k4mB1 LYS 225 HG2 0.03 0.13 0.01 -0.04 1.46 1.59 3k4mB1 LYS 225 HG3 0.01 -0.04 -0.24 -0.04 1.46 1.15 3k4mB1 LYS 225 HD2 -0.01 -0.07 0.06 -0.04 1.69 1.63 3k4mB1 LYS 225 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 3k4mB1 LYS 225 HE2 -0.00 0.12 0.06 -0.04 2.99 3.13 3k4mB1 LYS 225 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3k4mB1 LEU 226 H -0.12 0.53 -0.02 -0.55 8.37 8.22 3k4mB1 LEU 226 HA -0.06 -0.01 0.45 -0.75 4.35 3.98 3k4mB1 LEU 226 HB2 -0.74 0.09 0.04 -0.04 1.64 1.00 3k4mB1 LEU 226 HB3 -1.65 -0.07 -0.12 -0.04 1.64 -0.24 3k4mB1 LEU 226 HG -0.09 0.15 0.03 -0.04 1.64 1.69 3k4mB1 LEU 226 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.62 3k4mB1 LEU 226 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.92 3k4mB1 THR 227 H -0.16 0.88 -0.05 -0.55 8.28 8.40 3k4mB1 THR 227 HA 0.19 -0.01 0.46 -0.75 4.39 4.29 3k4mB1 THR 227 HB 0.03 0.06 0.14 -0.04 4.32 4.52 3k4mB1 THR 227 HG23 0.08 -0.03 -0.14 -0.04 1.22 1.10 3k4mB1 GLU 228 H 0.01 0.63 0.00 -0.55 8.60 8.69 3k4mB1 GLU 228 HA 0.02 -0.07 0.55 -0.75 4.29 4.03 3k4mB1 GLU 228 HB2 -0.00 -0.04 0.17 -0.04 2.09 2.17 3k4mB1 GLU 228 HB3 -0.01 0.22 0.23 -0.04 1.99 2.38 3k4mB1 GLU 228 HG2 -0.02 0.01 -0.17 -0.04 2.34 2.11 3k4mB1 GLU 228 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.25 3k4mB1 GLU 229 H -0.02 0.70 -0.05 -0.55 8.60 8.68 3k4mB1 GLU 229 HA -0.11 -0.05 0.26 -0.75 4.29 3.65 3k4mB1 GLU 229 HB2 -0.05 0.06 0.11 -0.04 2.09 2.17 3k4mB1 GLU 229 HB3 -0.36 -0.08 -0.00 -0.04 1.99 1.50 3k4mB1 GLU 229 HG2 -0.05 0.13 0.05 -0.04 2.34 2.43 3k4mB1 GLU 229 HG3 -0.04 -0.04 -0.09 -0.04 2.34 2.13 3k4mB1 TYR 230 H 0.21 0.52 -0.35 -0.55 8.29 8.11 3k4mB1 TYR 230 HA 0.07 0.19 0.95 -0.75 4.56 5.02 3k4mB1 TYR 230 HB2 0.37 0.16 0.06 -0.04 3.06 3.60 3k4mB1 TYR 230 HB3 0.14 -0.24 0.18 -0.04 2.98 3.02 3k4mB1 TYR 230 HD2 0.08 0.13 -0.05 -0.04 7.15 7.27 3k4mB1 TYR 230 HE2 0.11 -0.02 -0.07 -0.04 6.85 6.82 3k4mB1 LYS 231 H 0.07 0.48 -0.22 -0.55 8.42 8.20 3k4mB1 LYS 231 HA 0.11 -0.01 0.49 -0.75 4.32 4.15 3k4mB1 LYS 231 HB2 0.05 0.18 0.26 -0.04 1.87 2.31 3k4mB1 LYS 231 HB3 0.03 -0.04 0.11 -0.04 1.79 1.86 3k4mB1 LYS 231 HG2 0.05 -0.12 0.06 -0.04 1.46 1.42 3k4mB1 LYS 231 HG3 0.04 -0.01 0.04 -0.04 1.46 1.50 3k4mB1 LYS 231 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.56 3k4mB1 LYS 231 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 3k4mB1 LYS 231 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 3k4mB1 LYS 231 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 3k4mB1 GLY 232 H 0.07 0.09 0.19 -0.55 8.43 8.24 3k4mB1 GLY 232 HA2 0.05 -0.06 0.33 -0.51 4.01 3.82 3k4mB1 GLY 232 HA3 0.04 0.07 0.49 -0.51 4.01 4.11 3k4mB1 GLN 233 H 0.12 0.49 -0.14 -0.55 8.47 8.39 3k4mB1 GLN 233 HA 0.07 0.15 1.03 -0.75 4.36 4.86 3k4mB1 GLN 233 HB2 0.24 0.10 -0.00 -0.04 2.15 2.44 3k4mB1 GLN 233 HB3 0.14 -0.08 -0.03 -0.04 2.02 2.00 3k4mB1 GLN 233 HG2 0.07 -0.07 -0.07 -0.04 2.40 2.29 3k4mB1 GLN 233 HG3 0.07 0.04 -0.44 -0.04 2.39 2.03 3k4mB1 GLN 233 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 3k4mB1 GLN 233 HE22 0.03 0.04 -0.08 -0.04 7.69 7.64 3k4mB1 ARG 234 H 0.15 0.57 0.27 -0.55 8.46 8.90 3k4mB1 ARG 234 HA -0.01 0.05 0.61 -0.75 4.34 4.24 3k4mB1 ARG 234 HB2 -0.15 0.02 -0.07 -0.04 1.90 1.67 3k4mB1 ARG 234 HB3 -0.49 0.04 -0.04 -0.04 1.80 1.26 3k4mB1 ARG 234 HG2 -0.37 0.04 -0.01 -0.04 1.67 1.29 3k4mB1 ARG 234 HG3 -0.10 -0.06 -0.51 -0.04 1.67 0.97 3k4mB1 ARG 234 HD2 -0.89 0.00 -0.11 -0.04 3.22 2.19 3k4mB1 ARG 234 HD3 -1.19 0.00 -0.07 -0.04 3.22 1.92 3k4mB1 ASP 235 H -0.10 0.13 0.14 -0.55 8.40 8.02 3k4mB1 ASP 235 HA 0.08 0.16 0.76 -0.75 4.63 4.87 3k4mB1 ASP 235 HB2 -0.05 -0.05 0.05 -0.04 2.71 2.62 3k4mB1 ASP 235 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 3k4mB1 PHE 236 H 0.22 0.22 0.24 -0.55 8.34 8.47 3k4mB1 PHE 236 HA -0.00 0.36 1.12 -0.75 4.62 5.34 3k4mB1 PHE 236 HB2 0.03 -0.02 0.02 -0.04 3.15 3.14 3k4mB1 PHE 236 HB3 -0.00 -0.01 -0.03 -0.04 3.06 2.98 3k4mB1 PHE 236 HD2 0.01 -0.02 -0.37 -0.04 7.28 6.86 3k4mB1 PHE 236 HE2 -0.04 0.01 -0.21 -0.04 7.38 7.09 3k4mB1 PHE 236 HZ -0.51 0.00 -0.15 -0.04 7.32 6.62 3k4mB1 GLN 237 H 0.11 0.71 0.39 -0.55 8.47 9.13 3k4mB1 GLN 237 HA 0.12 0.09 0.63 -0.75 4.36 4.45 3k4mB1 GLN 237 HB2 0.07 -0.05 0.17 -0.04 2.15 2.29 3k4mB1 GLN 237 HB3 0.06 0.02 -0.18 -0.04 2.02 1.87 3k4mB1 GLN 237 HG2 0.01 -0.08 -0.15 -0.04 2.40 2.14 3k4mB1 GLN 237 HG3 0.04 0.13 -0.37 -0.04 2.39 2.15 3k4mB1 GLN 237 HE21 0.00 -0.12 -0.01 -0.04 6.97 6.80 3k4mB1 GLN 237 HE22 0.03 0.68 0.05 -0.04 7.69 8.40 3k4mB1 GLN 238 H 0.13 0.10 0.18 -0.55 8.47 8.33 3k4mB1 GLN 238 HA 0.23 0.28 0.83 -0.75 4.36 4.94 3k4mB1 GLN 238 HB2 0.14 -0.05 0.13 -0.04 2.15 2.33 3k4mB1 GLN 238 HB3 0.06 -0.04 0.12 -0.04 2.02 2.12 3k4mB1 GLN 238 HG2 0.01 0.24 0.04 -0.04 2.40 2.65 3k4mB1 GLN 238 HG3 -0.07 -0.02 0.10 -0.04 2.39 2.36 3k4mB1 GLN 238 HE21 0.07 -0.29 -0.15 -0.04 6.97 6.55 3k4mB1 GLN 238 HE22 0.02 0.60 0.04 -0.04 7.69 8.31 3k4mB1 ILE 239 H 0.05 0.47 0.08 -0.55 8.25 8.30 3k4mB1 ILE 239 HA 0.02 0.05 0.46 -0.75 4.18 3.96 3k4mB1 ILE 239 HB -0.04 -0.04 -0.05 -0.04 1.89 1.72 3k4mB1 ILE 239 HG12 -0.07 0.07 -0.10 -0.04 1.49 1.36 3k4mB1 ILE 239 HG13 -0.03 -0.04 -0.54 -0.04 1.21 0.56 3k4mB1 ILE 239 HG23 -0.01 0.02 -0.25 -0.04 0.93 0.64 3k4mB1 ILE 239 HD13 -0.17 -0.04 -0.11 -0.04 0.88 0.53 3k4mB1 PRO 240 HA -0.00 0.25 0.65 -0.51 4.44 4.83 3k4mB1 PRO 240 HB2 -0.03 0.03 -0.21 -0.04 2.28 2.02 3k4mB1 PRO 240 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.95 3k4mB1 PRO 240 HG2 -0.04 -0.08 0.03 -0.04 2.03 1.90 3k4mB1 PRO 240 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 3k4mB1 PRO 240 HD2 -0.00 -0.04 0.10 -0.04 3.68 3.70 3k4mB1 PRO 240 HD3 0.02 0.14 0.22 -0.04 3.65 3.99 3k4mB1 LEU 241 H -0.01 0.55 0.41 -0.55 8.37 8.77 3k4mB1 LEU 241 HA -0.07 0.34 0.89 -0.75 4.35 4.75 3k4mB1 LEU 241 HB2 0.03 -0.07 0.06 -0.04 1.64 1.62 3k4mB1 LEU 241 HB3 0.09 0.02 -0.22 -0.04 1.64 1.49 3k4mB1 LEU 241 HG -0.00 0.20 -0.36 -0.04 1.64 1.43 3k4mB1 LEU 241 HD13 0.07 -0.04 -0.13 -0.04 0.93 0.80 3k4mB1 LEU 241 HD23 0.05 0.01 -0.27 -0.04 0.89 0.65 3k4mB1 ALA 242 H -0.17 0.67 0.26 -0.55 8.40 8.61 3k4mB1 ALA 242 HA 0.03 0.15 0.24 -0.75 4.34 4.01 3k4mB1 ALA 242 HB3 -0.11 -0.00 0.09 -0.04 1.41 1.35 3k4mB1 ALA 243 H -0.03 0.65 0.22 -0.55 8.40 8.69 3k4mB1 ALA 243 HA -0.18 0.16 0.81 -0.75 4.34 4.37 3k4mB1 ALA 243 HB3 -0.49 -0.01 -0.35 -0.04 1.41 0.53 3k4mB1 THR 244 H -0.20 0.72 0.26 -0.55 8.28 8.51 3k4mB1 THR 244 HA -0.14 0.13 0.80 -0.75 4.39 4.42 3k4mB1 THR 244 HB -0.06 -0.04 0.13 -0.04 4.32 4.30 3k4mB1 THR 244 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.05 3k4mB1 ARG 245 H -0.19 0.14 0.10 -0.55 8.46 7.96 3k4mB1 ARG 245 HA -0.28 0.05 0.72 -0.75 4.34 4.08 3k4mB1 ARG 245 HB2 -0.35 0.00 0.10 -0.04 1.90 1.62 3k4mB1 ARG 245 HB3 -0.20 -0.03 0.12 -0.04 1.80 1.65 3k4mB1 ARG 245 HG2 -0.16 -0.08 -0.32 -0.04 1.67 1.08 3k4mB1 ARG 245 HG3 -0.25 0.12 0.09 -0.04 1.67 1.59 3k4mB1 ARG 245 HD2 -0.25 -0.07 -0.05 -0.04 3.22 2.81 3k4mB1 ARG 245 HD3 -0.21 -0.05 -0.17 -0.04 3.22 2.75 3k4mB1 ARG 246 H -0.03 0.59 0.45 -0.55 8.46 8.93 3k4mB1 ARG 246 HA -0.04 0.15 0.78 -0.75 4.34 4.47 3k4mB1 ARG 246 HB2 0.17 0.02 0.02 -0.04 1.90 2.07 3k4mB1 ARG 246 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 3k4mB1 ARG 246 HG2 0.09 0.01 -0.08 -0.04 1.67 1.65 3k4mB1 ARG 246 HG3 0.03 -0.03 -0.05 -0.04 1.67 1.58 3k4mB1 ARG 246 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3k4mB1 ARG 246 HD3 -0.03 0.10 -0.19 -0.04 3.22 3.05 3k4mB1 SER 247 H -0.03 0.54 0.33 -0.55 8.46 8.75 3k4mB1 SER 247 HA -0.04 0.13 0.53 -0.75 4.49 4.35 3k4mB1 SER 247 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 3k4mB1 SER 247 HB3 -0.02 0.17 -0.28 -0.04 3.93 3.75 3k4mB1 PRO 248 HA -0.10 0.11 0.43 -0.51 4.44 4.37 3k4mB1 PRO 248 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 3k4mB1 PRO 248 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 3k4mB1 PRO 248 HG2 -0.02 0.04 0.07 -0.04 2.03 2.09 3k4mB1 PRO 248 HG3 -0.05 0.05 0.06 -0.04 2.03 2.04 3k4mB1 PRO 248 HD2 -0.02 0.11 0.22 -0.04 3.68 3.96 3k4mB1 PRO 248 HD3 -0.04 0.15 0.13 -0.04 3.65 3.85 3k4mB1 THR 249 H 0.02 -0.01 -0.45 -0.55 8.28 7.30 3k4mB1 THR 249 HA 0.01 0.34 0.98 -0.75 4.39 4.97 3k4mB1 THR 249 HB 0.07 0.06 0.13 -0.04 4.32 4.54 3k4mB1 THR 249 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 3k4mB1 PHE 250 H 0.04 0.34 -0.16 -0.55 8.34 8.01 3k4mB1 PHE 250 HA -0.02 0.24 0.99 -0.75 4.62 5.07 3k4mB1 PHE 250 HB2 -0.02 0.02 -0.33 -0.04 3.15 2.77 3k4mB1 PHE 250 HB3 -0.06 -0.09 -0.05 -0.04 3.06 2.83 3k4mB1 PHE 250 HD2 -0.03 -0.03 -0.30 -0.04 7.28 6.87 3k4mB1 PHE 250 HE2 0.01 -0.08 -0.36 -0.04 7.38 6.91 3k4mB1 PHE 250 HZ 0.05 0.11 -0.18 -0.04 7.32 7.25 3k4mB1 VAL 251 H -0.70 0.29 0.12 -0.55 8.24 7.40 3k4mB1 VAL 251 HA -0.38 0.09 0.98 -0.75 4.13 4.06 3k4mB1 VAL 251 HB -0.69 0.02 -0.01 -0.04 2.12 1.40 3k4mB1 VAL 251 HG13 -1.53 -0.01 -0.45 -0.04 0.97 -1.06 3k4mB1 VAL 251 HG23 -0.56 -0.01 -0.22 -0.04 0.95 0.12 3k4mB1 GLU 252 H -0.25 0.80 0.28 -0.55 8.60 8.88 3k4mB1 GLU 252 HA -0.04 0.05 0.66 -0.75 4.29 4.21 3k4mB1 GLU 252 HB2 0.13 -0.04 0.08 -0.04 2.09 2.21 3k4mB1 GLU 252 HB3 -0.04 0.01 0.24 -0.04 1.99 2.16 3k4mB1 GLU 252 HG2 0.06 0.04 -0.16 -0.04 2.34 2.24 3k4mB1 GLU 252 HG3 0.13 -0.00 0.01 -0.04 2.34 2.44 3k4mB1 TRP 253 H -0.05 0.17 0.10 -0.55 7.97 7.65 3k4mB1 TRP 253 HA -0.13 0.08 0.61 -0.75 4.62 4.42 3k4mB1 TRP 253 HB2 -0.57 -0.12 0.06 -0.04 3.23 2.56 3k4mB1 TRP 253 HB3 -0.45 0.12 0.02 -0.04 3.23 2.88 3k4mB1 TRP 253 HD1 -0.40 -0.02 -0.06 -0.04 7.22 6.69 3k4mB1 TRP 253 HE1 -0.28 -0.02 -0.02 -0.04 10.20 9.85 3k4mB1 TRP 253 HE3 -0.29 0.09 -0.11 -0.04 7.59 7.24 3k4mB1 TRP 253 HZ2 0.05 -0.01 -0.06 -0.04 7.44 7.38 3k4mB1 TRP 253 HZ3 -0.16 0.01 -0.13 -0.04 7.13 6.81 3k4mB1 TRP 253 HH2 -0.01 -0.01 -0.10 -0.04 7.19 7.03 3k4mB1 SER 254 H 0.18 0.83 0.32 -0.55 8.46 9.24 3k4mB1 SER 254 HA 0.26 0.03 0.55 -0.75 4.49 4.58 3k4mB1 SER 254 HB2 0.31 -0.03 0.02 -0.04 3.95 4.21 3k4mB1 SER 254 HB3 0.44 -0.07 0.09 -0.04 3.93 4.34 3k4mB1 SER 255 H 0.37 0.24 0.19 -0.55 8.46 8.72 3k4mB1 SER 255 HA 0.44 0.11 0.55 -0.75 4.49 4.84 3k4mB1 SER 255 HB2 0.15 -0.03 0.09 -0.04 3.95 4.11 3k4mB1 SER 255 HB3 0.38 0.22 -0.15 -0.04 3.93 4.34 3k4mB1 ALA 256 H 0.05 0.26 0.14 -0.55 8.40 8.30 3k4mB1 ALA 256 HA 0.02 -0.00 0.43 -0.75 4.34 4.04 3k4mB1 ALA 256 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 3k4mB1 ASN 257 H 0.08 0.29 -0.20 -0.55 8.53 8.16 3k4mB1 ASN 257 HA -0.01 0.34 0.06 -0.75 4.76 4.40 3k4mB1 ASN 257 HB2 0.04 0.28 -0.51 -0.04 2.88 2.65 3k4mB1 ASN 257 HB3 0.09 -0.17 -0.29 -0.04 2.79 2.37 3k4mB1 ASN 257 HD21 -0.03 -0.14 -0.07 -0.04 7.03 6.75 3k4mB1 ASN 257 HD22 -0.03 0.52 -0.12 -0.04 7.74 8.07 3k4mB1 THR 258 H 0.14 -0.05 -0.41 -0.55 8.28 7.41 3k4mB1 THR 258 HA 0.07 0.01 0.37 -0.75 4.39 4.09 3k4mB1 THR 258 HB 0.24 0.20 0.03 -0.04 4.32 4.75 3k4mB1 THR 258 HG23 0.16 0.06 -0.12 -0.04 1.22 1.27 3k4mB1 VAL 259 H 0.06 0.25 -0.41 -0.55 8.24 7.59 3k4mB1 VAL 259 HA -0.06 0.15 0.33 -0.75 4.13 3.80 3k4mB1 VAL 259 HB -0.03 0.08 0.15 -0.04 2.12 2.29 3k4mB1 VAL 259 HG13 -0.16 -0.01 -0.27 -0.04 0.97 0.49 3k4mB1 VAL 259 HG23 -0.14 0.03 -0.08 -0.04 0.95 0.72 3k4mB1 PHE 260 H 0.04 0.62 0.03 -0.55 8.34 8.47 3k4mB1 PHE 260 HA -0.17 0.10 0.50 -0.75 4.62 4.30 3k4mB1 PHE 260 HB2 -0.22 0.15 -0.22 -0.04 3.15 2.82 3k4mB1 PHE 260 HB3 -0.20 -0.09 -0.02 -0.04 3.06 2.71 3k4mB1 PHE 260 HD2 -0.34 0.07 -0.07 -0.04 7.28 6.90 3k4mB1 PHE 260 HE2 -1.28 0.04 -0.16 -0.04 7.38 5.94 3k4mB1 PHE 260 HZ -0.56 0.07 -0.17 -0.04 7.32 6.61 3k4mB1 ASP 261 H -0.75 0.14 0.07 -0.55 8.40 7.31 3k4mB1 ASP 261 HA -0.17 0.21 0.02 -0.75 4.63 3.94 3k4mB1 ASP 261 HB2 -0.16 -0.03 0.08 -0.04 2.71 2.56 3k4mB1 ASP 261 HB3 -0.21 0.10 0.05 -0.04 2.70 2.60 3k4mB1 LEU 262 H -1.03 0.04 -0.49 -0.55 8.37 6.34 3k4mB1 LEU 262 HA -0.26 0.01 0.08 -0.75 4.35 3.42 3k4mB1 LEU 262 HB2 -0.06 0.27 -0.33 -0.04 1.64 1.48 3k4mB1 LEU 262 HB3 0.04 -0.11 0.04 -0.04 1.64 1.57 3k4mB1 LEU 262 HG -0.01 0.30 -0.26 -0.04 1.64 1.63 3k4mB1 LEU 262 HD13 0.03 0.02 -0.30 -0.04 0.93 0.64 3k4mB1 LEU 262 HD23 0.16 -0.03 -0.14 -0.04 0.89 0.84 3k4mB1 GLN 263 H -0.34 -0.04 -0.58 -0.55 8.47 6.96 3k4mB1 GLN 263 HA -0.03 0.08 0.65 -0.75 4.36 4.31 3k4mB1 GLN 263 HB2 -0.16 -0.05 -0.08 -0.04 2.15 1.82 3k4mB1 GLN 263 HB3 -0.06 0.09 -0.05 -0.04 2.02 1.96 3k4mB1 GLN 263 HG2 -0.12 0.07 -0.10 -0.04 2.40 2.21 3k4mB1 GLN 263 HG3 -0.09 -0.03 -0.03 -0.04 2.39 2.20 3k4mB1 GLN 263 HE21 -0.03 -0.01 0.05 -0.04 6.97 6.94 3k4mB1 GLN 263 HE22 -0.05 0.03 0.04 -0.04 7.69 7.67 3k4mB1 ASN 264 H 0.01 0.06 0.13 -0.55 8.53 8.18 3k4mB1 ASN 264 HA 0.18 0.13 0.40 -0.75 4.76 4.71 3k4mB1 ASN 264 HB2 -0.02 -0.08 0.15 -0.04 2.88 2.89 3k4mB1 ASN 264 HB3 -0.02 0.13 0.06 -0.04 2.79 2.91 3k4mB1 ASN 264 HD21 -0.25 0.02 0.12 -0.04 7.03 6.88 3k4mB1 ASN 264 HD22 -0.11 0.03 0.08 -0.04 7.74 7.70 3k4mB1 ARG 265 H 0.16 0.69 0.40 -0.55 8.46 9.16 3k4mB1 ARG 265 HA 0.07 0.04 0.54 -0.75 4.34 4.23 3k4mB1 ARG 265 HB2 0.21 -0.14 -0.18 -0.04 1.90 1.75 3k4mB1 ARG 265 HB3 0.11 0.15 -0.19 -0.04 1.80 1.83 3k4mB1 ARG 265 HG2 0.03 -0.05 -0.16 -0.04 1.67 1.45 3k4mB1 ARG 265 HG3 0.06 0.09 -0.75 -0.04 1.67 1.04 3k4mB1 ARG 265 HD2 0.19 0.02 -0.20 -0.04 3.22 3.19 3k4mB1 ARG 265 HD3 0.16 -0.02 -0.22 -0.04 3.22 3.10 3k4mB1 PRO 266 HA 0.09 0.14 0.45 -0.51 4.44 4.61 3k4mB1 PRO 266 HB2 0.11 -0.10 -0.01 -0.04 2.28 2.23 3k4mB1 PRO 266 HB3 0.20 0.33 0.15 -0.04 2.02 2.66 3k4mB1 PRO 266 HG2 0.09 -0.08 0.11 -0.04 2.03 2.10 3k4mB1 PRO 266 HG3 0.20 0.03 0.11 -0.04 2.03 2.32 3k4mB1 PRO 266 HD2 0.08 0.02 0.46 -0.04 3.68 4.20 3k4mB1 PRO 266 HD3 0.18 0.15 0.26 -0.04 3.65 4.20 3k4mB1 ASN 267 H 0.03 0.39 -0.01 -0.55 8.53 8.39 3k4mB1 ASN 267 HA 0.02 0.16 0.55 -0.75 4.76 4.73 3k4mB1 ASN 267 HB2 -0.00 -0.13 0.13 -0.04 2.88 2.83 3k4mB1 ASN 267 HB3 0.01 0.33 -0.03 -0.04 2.79 3.06 3k4mB1 ASN 267 HD21 -0.05 -0.06 -0.22 -0.04 7.03 6.66 3k4mB1 ASN 267 HD22 -0.01 0.46 -0.17 -0.04 7.74 7.98 3k4mB1 THR 268 H 0.00 0.18 0.11 -0.55 8.28 8.03 3k4mB1 THR 268 HA 0.00 0.09 0.29 -0.75 4.39 4.01 3k4mB1 THR 268 HB -0.01 -0.04 0.08 -0.04 4.32 4.31 3k4mB1 THR 268 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 3k4mB1 ASP 269 H -0.02 0.04 -0.27 -0.55 8.40 7.61 3k4mB1 ASP 269 HA -0.02 0.12 0.54 -0.75 4.63 4.52 3k4mB1 ASP 269 HB2 -0.03 -0.04 0.02 -0.04 2.71 2.61 3k4mB1 ASP 269 HB3 -0.03 0.05 0.06 -0.04 2.70 2.74 3k4mB1 ALA 270 H -0.01 0.58 -0.51 -0.55 8.40 7.91 3k4mB1 ALA 270 HA -0.02 0.11 0.53 -0.75 4.34 4.20 3k4mB1 ALA 270 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 3k4mB1 PRO 271 HA 0.03 0.01 0.26 -0.51 4.44 4.23 3k4mB1 PRO 271 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.20 3k4mB1 PRO 271 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 3k4mB1 PRO 271 HG2 -0.06 0.01 0.03 -0.04 2.03 1.98 3k4mB1 PRO 271 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 3k4mB1 PRO 271 HD2 -0.04 0.09 0.07 -0.04 3.68 3.75 3k4mB1 PRO 271 HD3 -0.02 0.27 -0.06 -0.04 3.65 3.79 3k4mB1 GLU 272 H -0.11 0.08 -0.23 -0.55 8.60 7.80 3k4mB1 GLU 272 HA -0.71 0.22 0.82 -0.75 4.29 3.87 3k4mB1 GLU 272 HB2 -0.26 0.04 0.02 -0.04 2.09 1.86 3k4mB1 GLU 272 HB3 -0.62 0.02 0.16 -0.04 1.99 1.51 3k4mB1 GLU 272 HG2 -0.16 -0.09 -0.01 -0.04 2.34 2.04 3k4mB1 GLU 272 HG3 -0.17 0.01 0.01 -0.04 2.34 2.15 3k4mB1 GLU 273 H -0.00 0.29 -0.22 -0.55 8.60 8.12 3k4mB1 GLU 273 HA 0.04 0.27 0.88 -0.75 4.29 4.73 3k4mB1 GLU 273 HB2 0.06 -0.02 -0.03 -0.04 2.09 2.06 3k4mB1 GLU 273 HB3 0.10 -0.00 -0.03 -0.04 1.99 2.02 3k4mB1 GLU 273 HG2 0.01 0.19 -0.10 -0.04 2.34 2.40 3k4mB1 GLU 273 HG3 -0.02 -0.17 -0.26 -0.04 2.34 1.85 3k4mB1 ARG 274 H 0.16 0.32 0.08 -0.55 8.46 8.46 3k4mB1 ARG 274 HA 0.17 0.32 0.67 -0.75 4.34 4.75 3k4mB1 ARG 274 HB2 0.17 -0.01 0.09 -0.04 1.90 2.11 3k4mB1 ARG 274 HB3 0.14 -0.03 0.02 -0.04 1.80 1.89 3k4mB1 ARG 274 HG2 0.26 0.08 -0.20 -0.04 1.67 1.77 3k4mB1 ARG 274 HG3 0.41 -0.02 -0.66 -0.04 1.67 1.36 3k4mB1 ARG 274 HD2 0.08 -0.08 -0.06 -0.04 3.22 3.13 3k4mB1 ARG 274 HD3 0.07 -0.05 -0.10 -0.04 3.22 3.10 3k4mB1 PHE 275 H 0.17 0.70 0.31 -0.55 8.34 8.97 3k4mB1 PHE 275 HA 0.01 0.31 0.87 -0.75 4.62 5.05 3k4mB1 PHE 275 HB2 0.11 0.07 -0.14 -0.04 3.15 3.15 3k4mB1 PHE 275 HB3 0.12 -0.02 -0.07 -0.04 3.06 3.05 3k4mB1 PHE 275 HD2 -0.02 0.08 -0.29 -0.04 7.28 7.01 3k4mB1 PHE 275 HE2 -0.05 0.02 -0.31 -0.04 7.38 6.99 3k4mB1 PHE 275 HZ 0.01 -0.07 -0.21 -0.04 7.32 7.01 3k4mB1 ASN 276 H -0.96 0.48 0.29 -0.55 8.53 7.79 3k4mB1 ASN 276 HA -0.53 0.09 0.82 -0.75 4.76 4.39 3k4mB1 ASN 276 HB2 -0.37 0.02 0.13 -0.04 2.88 2.62 3k4mB1 ASN 276 HB3 -0.96 0.01 -0.05 -0.04 2.79 1.74 3k4mB1 ASN 276 HD21 -0.08 0.03 0.02 -0.04 7.03 6.95 3k4mB1 ASN 276 HD22 -0.36 -0.03 0.09 -0.04 7.74 7.40 3k4mB1 LEU 277 H -0.63 0.22 0.13 -0.55 8.37 7.54 3k4mB1 LEU 277 HA -0.62 0.20 0.96 -0.75 4.35 4.14 3k4mB1 LEU 277 HB2 0.04 0.00 -0.08 -0.04 1.64 1.57 3k4mB1 LEU 277 HB3 -0.14 0.04 0.09 -0.04 1.64 1.59 3k4mB1 LEU 277 HG -0.11 -0.00 -0.36 -0.04 1.64 1.13 3k4mB1 LEU 277 HD13 -0.00 0.01 -0.18 -0.04 0.93 0.72 3k4mB1 LEU 277 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3k4mB1 PHE 278 H -0.29 0.69 0.25 -0.55 8.34 8.44 3k4mB1 PHE 278 HA -0.13 0.23 1.00 -0.75 4.62 4.97 3k4mB1 PHE 278 HB2 -0.42 -0.08 0.13 -0.04 3.15 2.74 3k4mB1 PHE 278 HB3 -0.05 0.06 0.01 -0.04 3.06 3.03 3k4mB1 PHE 278 HD2 -0.70 0.00 -0.12 -0.04 7.28 6.42 3k4mB1 PHE 278 HE2 -0.34 0.03 -0.08 -0.04 7.38 6.95 3k4mB1 PHE 278 HZ -0.05 0.03 -0.06 -0.04 7.32 7.19 3k4mB1 PRO 279 HA 0.04 0.13 0.71 -0.51 4.44 4.80 3k4mB1 PRO 279 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 3k4mB1 PRO 279 HB3 0.02 -0.00 0.26 -0.04 2.02 2.25 3k4mB1 PRO 279 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 3k4mB1 PRO 279 HG3 -0.02 -0.02 -0.05 -0.04 2.03 1.91 3k4mB1 PRO 279 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 3k4mB1 PRO 279 HD3 -0.11 0.33 -0.27 -0.04 3.65 3.56 3k4mB1 ALA 280 H 0.03 0.43 -0.01 -0.55 8.40 8.30 3k4mB1 ALA 280 HA 0.02 0.24 0.22 -0.75 4.34 4.07 3k4mB1 ALA 280 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 3k4mB1 VAL 281 H 0.05 0.52 -0.15 -0.55 8.24 8.12 3k4mB1 VAL 281 HA 0.03 0.16 0.93 -0.75 4.13 4.49 3k4mB1 VAL 281 HB 0.26 -0.04 -0.01 -0.04 2.12 2.29 3k4mB1 VAL 281 HG13 0.03 -0.03 -0.38 -0.04 0.97 0.55 3k4mB1 VAL 281 HG23 0.17 0.07 -0.28 -0.04 0.95 0.87 3k4mB1 ALA 282 H -0.03 0.44 0.13 -0.55 8.40 8.39 3k4mB1 ALA 282 HA -0.08 -0.05 0.60 -0.75 4.34 4.05 3k4mB1 ALA 282 HB3 0.06 0.05 0.07 -0.04 1.41 1.55 3k4mB1 CYS 283 H -0.05 0.09 0.13 -0.55 8.50 8.12 3k4mB1 CYS 283 HA -0.08 0.18 0.83 -0.75 4.58 4.76 3k4mB1 CYS 283 HB2 -0.05 -0.08 0.09 -0.04 2.97 2.89 3k4mB1 CYS 283 HB3 -0.06 0.04 -0.06 -0.04 2.97 2.84 3k4mB1 GLU 284 H 0.02 0.50 0.27 -0.55 8.60 8.85 3k4mB1 GLU 284 HA 0.01 0.14 0.64 -0.75 4.29 4.33 3k4mB1 GLU 284 HB2 0.27 0.03 -0.05 -0.04 2.09 2.30 3k4mB1 GLU 284 HB3 0.09 0.04 -0.09 -0.04 1.99 1.98 3k4mB1 GLU 284 HG2 0.08 0.02 -0.22 -0.04 2.34 2.18 3k4mB1 GLU 284 HG3 0.10 0.03 -0.38 -0.04 2.34 2.05 3k4mB1 ARG 285 H 0.06 0.26 0.26 -0.55 8.46 8.49 3k4mB1 ARG 285 HA -0.02 0.23 0.60 -0.75 4.34 4.40 3k4mB1 ARG 285 HB2 -0.04 -0.14 -0.08 -0.04 1.90 1.61 3k4mB1 ARG 285 HB3 -0.04 0.06 -0.14 -0.04 1.80 1.64 3k4mB1 ARG 285 HG2 -0.04 0.16 -0.19 -0.04 1.67 1.57 3k4mB1 ARG 285 HG3 -0.03 0.07 -0.51 -0.04 1.67 1.16 3k4mB1 ARG 285 HD2 -0.07 0.20 0.05 -0.04 3.22 3.35 3k4mB1 ARG 285 HD3 -0.16 -0.13 -0.09 -0.04 3.22 2.80 3k4mB1 VAL 286 H -0.03 0.27 0.09 -0.55 8.24 8.02 3k4mB1 VAL 286 HA -0.08 0.20 0.94 -0.75 4.13 4.43 3k4mB1 VAL 286 HB -0.19 0.02 -0.02 -0.04 2.12 1.89 3k4mB1 VAL 286 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 3k4mB1 VAL 286 HG23 -0.03 0.01 0.00 -0.04 0.95 0.89 3k4mB1 VAL 287 H -0.08 0.46 0.18 -0.55 8.24 8.25 3k4mB1 VAL 287 HA -0.03 0.22 0.82 -0.75 4.13 4.39 3k4mB1 VAL 287 HB -0.02 -0.23 0.16 -0.04 2.12 1.98 3k4mB1 VAL 287 HG13 -0.02 0.06 -0.07 -0.04 0.97 0.90 3k4mB1 VAL 287 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.82 3k4mB1 ARG 288 H -0.01 0.29 0.23 -0.55 8.46 8.42 3k4mB1 ARG 288 HA 0.16 0.07 0.72 -0.75 4.34 4.53 3k4mB1 ARG 288 HB2 -0.03 0.03 0.15 -0.04 1.90 2.01 3k4mB1 ARG 288 HB3 0.09 0.07 0.06 -0.04 1.80 1.98 3k4mB1 ARG 288 HG2 0.14 -0.09 -0.03 -0.04 1.67 1.65 3k4mB1 ARG 288 HG3 -0.06 0.04 0.02 -0.04 1.67 1.62 3k4mB1 ARG 288 HD2 -0.26 -0.04 -0.02 -0.04 3.22 2.85 3k4mB1 ARG 288 HD3 -1.27 -0.03 -0.13 -0.04 3.22 1.75 3k4mB1 ASN 289 H 0.08 0.51 0.32 -0.55 8.53 8.90 3k4mB1 ASN 289 HA 0.01 0.15 0.77 -0.75 4.76 4.93 3k4mB1 ASN 289 HB2 -0.00 -0.06 0.16 -0.04 2.88 2.94 3k4mB1 ASN 289 HB3 0.02 0.12 0.11 -0.04 2.79 3.00 3k4mB1 ASN 289 HD21 -0.07 0.02 -0.07 -0.04 7.03 6.87 3k4mB1 ASN 289 HD22 -0.01 0.10 -0.02 -0.04 7.74 7.77 3k4mB1 ALA 290 H -0.01 0.14 0.15 -0.55 8.40 8.14 3k4mB1 ALA 290 HA -0.02 0.16 0.41 -0.75 4.34 4.13 3k4mB1 ALA 290 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 3k4mB1 LEU 291 H -0.05 -0.02 -0.27 -0.55 8.37 7.49 3k4mB1 LEU 291 HA -0.06 0.18 0.60 -0.75 4.35 4.32 3k4mB1 LEU 291 HB2 -0.07 -0.10 -0.01 -0.04 1.64 1.41 3k4mB1 LEU 291 HB3 -0.09 0.08 -0.00 -0.04 1.64 1.59 3k4mB1 LEU 291 HG -0.03 -0.06 -0.04 -0.04 1.64 1.46 3k4mB1 LEU 291 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 3k4mB1 LEU 291 HD23 -0.04 0.02 0.01 -0.04 0.89 0.85 3k4mB1 ASN 292 H -0.09 0.45 -0.44 -0.55 8.53 7.91 3k4mB1 ASN 292 HA -0.21 -0.01 0.26 -0.75 4.76 4.04 3k4mB1 ASN 292 HB2 -0.11 0.13 -0.07 -0.04 2.88 2.80 3k4mB1 ASN 292 HB3 -0.08 -0.03 0.16 -0.04 2.79 2.79 3k4mB1 ASN 292 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.92 3k4mB1 ASN 292 HD22 -0.04 -0.02 -0.09 -0.04 7.74 7.56 3k4mB1 SER 293 H -0.32 -0.09 -0.10 -0.55 8.46 7.40 3k4mB1 SER 293 HA -0.64 0.59 0.95 -0.75 4.49 4.64 3k4mB1 SER 293 HB2 -0.12 0.00 0.18 -0.04 3.95 3.97 3k4mB1 SER 293 HB3 -0.17 0.09 -0.15 -0.04 3.93 3.65 3k4mB1 GLU 294 H -0.15 0.16 0.11 -0.55 8.60 8.18 3k4mB1 GLU 294 HA 0.20 -0.00 0.68 -0.75 4.29 4.41 3k4mB1 GLU 294 HB2 0.04 0.11 -0.34 -0.04 2.09 1.85 3k4mB1 GLU 294 HB3 0.05 -0.10 -0.07 -0.04 1.99 1.83 3k4mB1 GLU 294 HG2 0.14 0.24 -0.02 -0.04 2.34 2.66 3k4mB1 GLU 294 HG3 0.16 0.00 0.14 -0.04 2.34 2.59 3k4mB1 ILE 295 H 0.16 0.18 0.11 -0.55 8.25 8.15 3k4mB1 ILE 295 HA 0.02 0.24 0.93 -0.75 4.18 4.62 3k4mB1 ILE 295 HB -0.32 0.04 0.00 -0.04 1.89 1.57 3k4mB1 ILE 295 HG12 0.02 -0.12 -0.19 -0.04 1.49 1.15 3k4mB1 ILE 295 HG13 -0.21 0.01 -0.12 -0.04 1.21 0.84 3k4mB1 ILE 295 HG23 -0.76 -0.01 -0.16 -0.04 0.93 -0.04 3k4mB1 ILE 295 HD13 0.00 0.01 -0.29 -0.04 0.88 0.56 3k4mB1 GLU 296 H -0.07 0.75 0.32 -0.55 8.60 9.06 3k4mB1 GLU 296 HA 0.07 0.18 0.73 -0.75 4.29 4.51 3k4mB1 GLU 296 HB2 0.01 0.04 0.01 -0.04 2.09 2.10 3k4mB1 GLU 296 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 3k4mB1 GLU 296 HG2 0.04 -0.01 -0.24 -0.04 2.34 2.08 3k4mB1 GLU 296 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.18 3k4mB1 SER 297 H -0.09 0.13 0.26 -0.55 8.46 8.22 3k4mB1 SER 297 HA 0.19 0.23 0.52 -0.75 4.49 4.67 3k4mB1 SER 297 HB2 0.08 -0.02 0.04 -0.04 3.95 4.01 3k4mB1 SER 297 HB3 0.07 0.11 -0.14 -0.04 3.93 3.93 3k4mB1 LEU 298 H 0.15 0.81 0.38 -0.55 8.37 9.16 3k4mB1 LEU 298 HA -0.00 0.19 1.13 -0.75 4.35 4.92 3k4mB1 LEU 298 HB2 0.24 -0.00 -0.04 -0.04 1.64 1.79 3k4mB1 LEU 298 HB3 0.06 0.01 0.08 -0.04 1.64 1.75 3k4mB1 LEU 298 HG -0.13 0.06 -0.51 -0.04 1.64 1.02 3k4mB1 LEU 298 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.81 3k4mB1 LEU 298 HD23 -0.23 -0.02 -0.18 -0.04 0.89 0.41 3k4mB1 HIS 299 H 0.07 0.96 0.38 -0.55 8.41 9.27 3k4mB1 HIS 299 HA -0.03 0.20 0.92 -0.75 4.63 4.97 3k4mB1 HIS 299 HB2 -0.03 -0.05 -0.02 -0.04 3.26 3.13 3k4mB1 HIS 299 HB3 -0.04 -0.03 0.18 -0.04 3.20 3.27 3k4mB1 HIS 299 HD2 -0.03 -0.11 -0.20 -0.04 6.97 6.57 3k4mB1 HIS 299 HE1 -0.07 -0.05 -0.09 -0.04 7.75 7.50 3k4mB1 ILE 300 H -0.40 0.83 0.44 -0.55 8.25 8.57 3k4mB1 ILE 300 HA -0.14 0.20 1.02 -0.75 4.18 4.50 3k4mB1 ILE 300 HB -0.17 -0.09 -0.13 -0.04 1.89 1.46 3k4mB1 ILE 300 HG12 -0.09 0.13 -0.17 -0.04 1.49 1.32 3k4mB1 ILE 300 HG13 0.10 -0.09 -0.34 -0.04 1.21 0.85 3k4mB1 ILE 300 HG23 -0.63 0.00 -0.32 -0.04 0.93 -0.06 3k4mB1 ILE 300 HD13 -0.20 0.00 -0.20 -0.04 0.88 0.44 3k4mB1 HIS 301 H 0.02 0.27 -0.03 -0.55 8.41 8.13 3k4mB1 HIS 301 HA -0.05 0.24 0.84 -0.75 4.63 4.90 3k4mB1 HIS 301 HB2 -0.02 0.04 -0.17 -0.04 3.26 3.07 3k4mB1 HIS 301 HB3 0.01 -0.04 0.13 -0.04 3.20 3.25 3k4mB1 HIS 301 HD2 -0.02 0.20 -0.61 -0.04 6.97 6.50 3k4mB1 HIS 301 HE1 0.03 -0.01 -0.09 -0.04 7.75 7.63 3k4mB1 ASP 302 H 0.24 0.42 0.12 -0.55 8.40 8.63 3k4mB1 ASP 302 HA 0.04 0.14 0.74 -0.75 4.63 4.81 3k4mB1 ASP 302 HB2 0.32 0.08 0.13 -0.04 2.71 3.20 3k4mB1 ASP 302 HB3 0.23 -0.15 0.25 -0.04 2.70 2.99 3k4mB1 LEU 303 H -0.08 0.55 0.37 -0.55 8.37 8.67 3k4mB1 LEU 303 HA -0.35 0.10 0.37 -0.75 4.35 3.72 3k4mB1 LEU 303 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 3k4mB1 LEU 303 HB3 -0.03 -0.00 0.07 -0.04 1.64 1.64 3k4mB1 LEU 303 HG -0.13 -0.01 0.04 -0.04 1.64 1.50 3k4mB1 LEU 303 HD13 0.09 -0.04 -0.03 -0.04 0.93 0.91 3k4mB1 LEU 303 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.80 3k4mB1 ILE 304 H 0.00 0.05 -0.23 -0.55 8.25 7.52 3k4mB1 ILE 304 HA 0.01 0.16 0.51 -0.75 4.18 4.11 3k4mB1 ILE 304 HB 0.04 -0.06 0.10 -0.04 1.89 1.92 3k4mB1 ILE 304 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.37 3k4mB1 ILE 304 HG13 0.03 0.05 0.02 -0.04 1.21 1.27 3k4mB1 ILE 304 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 3k4mB1 ILE 304 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 3k4mB1 SER 305 H 0.06 0.01 0.00 -0.55 8.46 7.98 3k4mB1 SER 305 HA 0.05 0.16 0.78 -0.75 4.49 4.72 3k4mB1 SER 305 HB2 0.09 0.03 0.09 -0.04 3.95 4.12 3k4mB1 SER 305 HB3 0.10 -0.00 0.12 -0.04 3.93 4.10 3k4mB1 GLY 306 H 0.04 0.49 -0.16 -0.55 8.43 8.25 3k4mB1 GLY 306 HA2 0.17 0.04 0.23 -0.51 4.01 3.94 3k4mB1 GLY 306 HA3 0.09 0.12 0.67 -0.51 4.01 4.38 3k4mB1 ASP 307 H 0.09 -0.05 -0.11 -0.55 8.40 7.78 3k4mB1 ASP 307 HA -0.13 0.12 0.49 -0.75 4.63 4.36 3k4mB1 ASP 307 HB2 -0.16 -0.10 -0.01 -0.04 2.71 2.40 3k4mB1 ASP 307 HB3 -0.84 0.13 -0.03 -0.04 2.70 1.92 3k4mB1 ARG 308 H -0.29 0.13 0.20 -0.55 8.46 7.96 3k4mB1 ARG 308 HA -0.18 0.25 0.98 -0.75 4.34 4.64 3k4mB1 ARG 308 HB2 -0.13 -0.07 0.13 -0.04 1.90 1.79 3k4mB1 ARG 308 HB3 -0.21 0.08 0.12 -0.04 1.80 1.75 3k4mB1 ARG 308 HG2 -0.30 0.02 -0.05 -0.04 1.67 1.30 3k4mB1 ARG 308 HG3 -0.22 0.00 -0.01 -0.04 1.67 1.39 3k4mB1 ARG 308 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 3k4mB1 ARG 308 HD3 0.34 0.01 -0.03 -0.04 3.22 3.49 3k4mB1 PHE 309 H -0.18 0.50 0.23 -0.55 8.34 8.33 3k4mB1 PHE 309 HA -0.07 0.13 0.74 -0.75 4.62 4.66 3k4mB1 PHE 309 HB2 -0.14 -0.07 -0.14 -0.04 3.15 2.76 3k4mB1 PHE 309 HB3 -0.07 0.13 0.03 -0.04 3.06 3.10 3k4mB1 PHE 309 HD2 -0.05 -0.03 -0.15 -0.04 7.28 7.01 3k4mB1 PHE 309 HE2 -0.01 -0.05 -0.07 -0.04 7.38 7.21 3k4mB1 PHE 309 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 3k4mB1 GLU 310 H 0.12 0.21 0.19 -0.55 8.60 8.57 3k4mB1 GLU 310 HA 0.02 0.19 0.84 -0.75 4.29 4.59 3k4mB1 GLU 310 HB2 0.07 -0.01 0.07 -0.04 2.09 2.17 3k4mB1 GLU 310 HB3 0.07 0.00 -0.02 -0.04 1.99 2.01 3k4mB1 GLU 310 HG2 0.15 -0.03 -0.26 -0.04 2.34 2.15 3k4mB1 GLU 310 HG3 0.09 0.00 -0.08 -0.04 2.34 2.31 3k4mB1 ILE 311 H 0.03 0.60 0.37 -0.55 8.25 8.69 3k4mB1 ILE 311 HA 0.07 0.29 0.96 -0.75 4.18 4.74 3k4mB1 ILE 311 HB -0.02 -0.11 0.03 -0.04 1.89 1.74 3k4mB1 ILE 311 HG12 -0.18 -0.03 -0.37 -0.04 1.49 0.86 3k4mB1 ILE 311 HG13 -0.37 -0.08 -0.17 -0.04 1.21 0.55 3k4mB1 ILE 311 HG23 0.28 0.06 -0.10 -0.04 0.93 1.13 3k4mB1 ILE 311 HD13 -0.02 0.09 -0.14 -0.04 0.88 0.77 3k4mB1 LYS 312 H 0.10 0.79 0.40 -0.55 8.42 9.15 3k4mB1 LYS 312 HA 0.20 0.14 0.94 -0.75 4.32 4.85 3k4mB1 LYS 312 HB2 0.07 -0.03 0.05 -0.04 1.87 1.91 3k4mB1 LYS 312 HB3 0.06 -0.08 -0.02 -0.04 1.79 1.71 3k4mB1 LYS 312 HG2 0.18 0.11 0.19 -0.04 1.46 1.90 3k4mB1 LYS 312 HG3 0.10 -0.01 0.08 -0.04 1.46 1.59 3k4mB1 LYS 312 HD2 0.06 -0.09 -0.03 -0.04 1.69 1.60 3k4mB1 LYS 312 HD3 0.08 -0.03 -0.11 -0.04 1.68 1.58 3k4mB1 LYS 312 HE2 0.08 -0.09 -0.01 -0.04 2.99 2.93 3k4mB1 LYS 312 HE3 0.12 0.08 -0.01 -0.04 2.99 3.15 3k4mB1 ALA 313 H 0.12 0.48 0.19 -0.55 8.40 8.65 3k4mB1 ALA 313 HA -0.02 0.57 0.48 -0.75 4.34 4.61 3k4mB1 ALA 313 HB3 -0.42 -0.00 -0.24 -0.04 1.41 0.70 3k4mB1 ASP 314 H -0.04 0.38 0.31 -0.55 8.40 8.50 3k4mB1 ASP 314 HA 0.09 0.04 0.67 -0.75 4.63 4.67 3k4mB1 ASP 314 HB2 -0.02 0.11 0.17 -0.04 2.71 2.93 3k4mB1 ASP 314 HB3 0.18 -0.04 0.09 -0.04 2.70 2.89 3k4mB1 VAL 315 H -0.26 0.43 0.26 -0.55 8.24 8.12 3k4mB1 VAL 315 HA -0.17 0.29 1.07 -0.75 4.13 4.56 3k4mB1 VAL 315 HB -0.31 -0.08 0.04 -0.04 2.12 1.73 3k4mB1 VAL 315 HG13 -0.15 -0.01 -0.18 -0.04 0.97 0.59 3k4mB1 VAL 315 HG23 -1.08 0.02 -0.16 -0.04 0.95 -0.31 3k4mB1 TYR 316 H 0.20 0.71 0.30 -0.55 8.29 8.94 3k4mB1 TYR 316 HA -0.04 0.17 1.08 -0.75 4.56 5.02 3k4mB1 TYR 316 HB2 -0.03 0.01 0.16 -0.04 3.06 3.17 3k4mB1 TYR 316 HB3 -0.05 -0.06 -0.08 -0.04 2.98 2.75 3k4mB1 TYR 316 HD2 0.00 0.05 -0.17 -0.04 7.15 6.99 3k4mB1 TYR 316 HE2 0.03 0.12 -0.26 -0.04 6.85 6.70 3k4mB1 VAL 317 H -0.05 0.64 0.32 -0.55 8.24 8.60 3k4mB1 VAL 317 HA -0.12 0.29 0.95 -0.75 4.13 4.49 3k4mB1 VAL 317 HB -0.28 0.01 0.16 -0.04 2.12 1.96 3k4mB1 VAL 317 HG13 -0.99 -0.03 -0.28 -0.04 0.97 -0.37 3k4mB1 VAL 317 HG23 -0.32 0.01 -0.29 -0.04 0.95 0.30 3k4mB1 LEU 318 H -0.15 0.75 0.39 -0.55 8.37 8.81 3k4mB1 LEU 318 HA -0.09 0.07 1.04 -0.75 4.35 4.62 3k4mB1 LEU 318 HB2 -0.19 0.06 0.25 -0.04 1.64 1.72 3k4mB1 LEU 318 HB3 -0.13 -0.09 0.09 -0.04 1.64 1.47 3k4mB1 LEU 318 HG -0.11 0.06 -0.16 -0.04 1.64 1.38 3k4mB1 LEU 318 HD13 -0.20 0.01 -0.08 -0.04 0.93 0.62 3k4mB1 LEU 318 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 3k4mB1 THR 319 H -0.06 0.71 0.24 -0.55 8.28 8.62 3k4mB1 THR 319 HA -0.00 0.27 0.92 -0.75 4.39 4.83 3k4mB1 THR 319 HB 0.01 -0.27 0.06 -0.04 4.32 4.09 3k4mB1 THR 319 HG23 -0.03 0.02 -0.36 -0.04 1.22 0.80 3k4mB1 ALA 320 H -0.00 0.21 -0.10 -0.55 8.40 7.96 3k4mB1 ALA 320 HA 0.02 0.09 0.55 -0.75 4.34 4.25 3k4mB1 ALA 320 HB3 0.03 0.03 -0.09 -0.04 1.41 1.33 3k4mB1 GLY 321 H 0.07 0.11 -0.34 -0.55 8.43 7.72 3k4mB1 GLY 321 HA2 0.08 0.01 0.40 -0.51 4.01 3.99 3k4mB1 GLY 321 HA3 0.09 0.22 0.85 -0.51 4.01 4.65 3k4mB1 ALA 322 H 0.08 0.22 0.16 -0.55 8.40 8.32 3k4mB1 ALA 322 HA 0.14 0.01 0.06 -0.75 4.34 3.80 3k4mB1 ALA 322 HB3 0.07 0.03 -0.03 -0.04 1.41 1.44 3k4mB1 VAL 323 H 0.03 0.03 -0.17 -0.55 8.24 7.58 3k4mB1 VAL 323 HA 0.10 0.23 0.69 -0.75 4.13 4.40 3k4mB1 VAL 323 HB -0.24 -0.06 0.06 -0.04 2.12 1.85 3k4mB1 VAL 323 HG13 -0.16 0.04 -0.17 -0.04 0.97 0.63 3k4mB1 VAL 323 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 3k4mB1 HIS 324 H 0.01 0.05 -0.18 -0.55 8.41 7.74 3k4mB1 HIS 324 HA 0.01 0.14 0.30 -0.75 4.63 4.33 3k4mB1 HIS 324 HB2 0.01 0.24 0.10 -0.04 3.26 3.56 3k4mB1 HIS 324 HB3 -0.03 0.02 0.06 -0.04 3.20 3.20 3k4mB1 HIS 324 HD2 0.01 0.01 0.08 -0.04 6.97 7.03 3k4mB1 HIS 324 HE1 0.05 0.07 -0.04 -0.04 7.75 7.78 3k4mB1 ASN 325 H 0.10 0.54 -0.30 -0.55 8.53 8.33 3k4mB1 ASN 325 HA -0.05 0.04 0.52 -0.75 4.76 4.51 3k4mB1 ASN 325 HB2 0.15 0.10 -0.05 -0.04 2.88 3.04 3k4mB1 ASN 325 HB3 -0.23 0.09 -0.17 -0.04 2.79 2.44 3k4mB1 ASN 325 HD21 -0.05 0.37 0.07 -0.04 7.03 7.39 3k4mB1 ASN 325 HD22 -0.05 -0.03 -0.11 -0.04 7.74 7.51 3k4mB1 THR 326 H 0.12 0.21 -0.40 -0.55 8.28 7.67 3k4mB1 THR 326 HA 0.03 0.06 0.33 -0.75 4.39 4.06 3k4mB1 THR 326 HB 0.35 0.13 0.06 -0.04 4.32 4.82 3k4mB1 THR 326 HG23 0.35 0.02 -0.05 -0.04 1.22 1.49 3k4mB1 GLN 327 H -0.13 0.39 -0.13 -0.55 8.47 8.05 3k4mB1 GLN 327 HA -1.60 0.08 0.29 -0.75 4.36 2.38 3k4mB1 GLN 327 HB2 -0.27 0.03 0.03 -0.04 2.15 1.90 3k4mB1 GLN 327 HB3 -0.10 0.00 0.05 -0.04 2.02 1.93 3k4mB1 GLN 327 HG2 -0.24 0.01 -0.20 -0.04 2.40 1.93 3k4mB1 GLN 327 HG3 -0.50 0.11 -0.03 -0.04 2.39 1.93 3k4mB1 GLN 327 HE21 0.19 -0.19 -0.11 -0.04 6.97 6.81 3k4mB1 GLN 327 HE22 0.17 0.81 -0.02 -0.04 7.69 8.60 3k4mB1 LEU 328 H -0.13 0.39 -0.32 -0.55 8.37 7.77 3k4mB1 LEU 328 HA -0.09 0.18 0.38 -0.75 4.35 4.07 3k4mB1 LEU 328 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 3k4mB1 LEU 328 HB3 -0.09 0.06 0.12 -0.04 1.64 1.69 3k4mB1 LEU 328 HG -0.09 -0.03 -0.22 -0.04 1.64 1.26 3k4mB1 LEU 328 HD13 -0.05 -0.00 -0.45 -0.04 0.93 0.39 3k4mB1 LEU 328 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.61 3k4mB1 LEU 329 H -0.14 0.49 -0.19 -0.55 8.37 7.98 3k4mB1 LEU 329 HA -0.10 -0.03 0.36 -0.75 4.35 3.82 3k4mB1 LEU 329 HB2 -0.12 0.13 0.14 -0.04 1.64 1.74 3k4mB1 LEU 329 HB3 -0.19 -0.04 -0.10 -0.04 1.64 1.27 3k4mB1 LEU 329 HG -0.27 0.12 0.01 -0.04 1.64 1.46 3k4mB1 LEU 329 HD13 -0.34 -0.03 -0.14 -0.04 0.93 0.39 3k4mB1 LEU 329 HD23 -0.79 -0.02 -0.07 -0.04 0.89 -0.04 3k4mB1 VAL 330 H -0.12 0.79 -0.12 -0.55 8.24 8.24 3k4mB1 VAL 330 HA 0.09 0.29 0.47 -0.75 4.13 4.22 3k4mB1 VAL 330 HB -0.22 0.04 0.02 -0.04 2.12 1.92 3k4mB1 VAL 330 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.84 3k4mB1 VAL 330 HG23 0.20 0.02 -0.07 -0.04 0.95 1.06 3k4mB1 ASN 331 H -0.11 0.54 -0.27 -0.55 8.53 8.15 3k4mB1 ASN 331 HA -0.03 0.02 0.48 -0.75 4.76 4.47 3k4mB1 ASN 331 HB2 -0.09 0.03 0.18 -0.04 2.88 2.95 3k4mB1 ASN 331 HB3 -0.05 0.18 0.21 -0.04 2.79 3.09 3k4mB1 ASN 331 HD21 -0.03 -0.11 0.03 -0.04 7.03 6.88 3k4mB1 ASN 331 HD22 -0.03 0.52 0.11 -0.04 7.74 8.31 3k4mB1 SER 332 H 0.04 0.21 -0.93 -0.55 8.46 7.23 3k4mB1 SER 332 HA -0.01 0.05 0.57 -0.75 4.49 4.35 3k4mB1 SER 332 HB2 0.17 0.21 0.23 -0.04 3.95 4.51 3k4mB1 SER 332 HB3 0.14 -0.04 0.19 -0.04 3.93 4.17 3k4mB1 GLY 333 H 0.03 0.38 -0.16 -0.55 8.43 8.13 3k4mB1 GLY 333 HA2 -0.02 0.03 0.28 -0.51 4.01 3.78 3k4mB1 GLY 333 HA3 -0.10 0.06 0.74 -0.51 4.01 4.20 3k4mB1 PHE 334 H 0.25 0.38 0.05 -0.55 8.34 8.47 3k4mB1 PHE 334 HA 0.01 0.08 0.74 -0.75 4.62 4.70 3k4mB1 PHE 334 HB2 -0.05 -0.02 -0.20 -0.04 3.15 2.85 3k4mB1 PHE 334 HB3 -0.01 -0.03 -0.11 -0.04 3.06 2.87 3k4mB1 PHE 334 HD2 -0.08 0.08 -0.07 -0.04 7.28 7.17 3k4mB1 PHE 334 HE2 -0.41 0.01 -0.09 -0.04 7.38 6.85 3k4mB1 PHE 334 HZ -1.27 -0.08 -0.13 -0.04 7.32 5.80 3k4mB1 GLY 335 H 0.19 0.46 0.08 -0.55 8.43 8.61 3k4mB1 GLY 335 HA2 0.12 0.14 0.29 -0.51 4.01 4.05 3k4mB1 GLY 335 HA3 0.15 -0.02 0.48 -0.51 4.01 4.11 3k4mB1 GLN 336 H 0.13 0.24 0.06 -0.55 8.47 8.35 3k4mB1 GLN 336 HA 0.05 0.07 0.66 -0.75 4.36 4.38 3k4mB1 GLN 336 HB2 0.03 0.01 -0.23 -0.04 2.15 1.92 3k4mB1 GLN 336 HB3 0.05 -0.02 0.01 -0.04 2.02 2.02 3k4mB1 GLN 336 HG2 -0.02 0.08 -0.36 -0.04 2.40 2.06 3k4mB1 GLN 336 HG3 -0.00 0.08 -0.16 -0.04 2.39 2.26 3k4mB1 GLN 336 HE21 -0.03 0.02 -0.17 -0.04 6.97 6.76 3k4mB1 GLN 336 HE22 -0.01 0.05 -0.08 -0.04 7.69 7.61 3k4mB1 LEU 337 H 0.06 0.12 0.09 -0.55 8.37 8.10 3k4mB1 LEU 337 HA 0.18 0.04 0.66 -0.75 4.35 4.48 3k4mB1 LEU 337 HB2 0.07 0.08 0.11 -0.04 1.64 1.86 3k4mB1 LEU 337 HB3 0.06 -0.05 0.09 -0.04 1.64 1.69 3k4mB1 LEU 337 HG 0.12 -0.06 -0.19 -0.04 1.64 1.46 3k4mB1 LEU 337 HD13 0.11 0.03 -0.10 -0.04 0.93 0.94 3k4mB1 LEU 337 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 3k4mB1 GLY 338 H 0.27 0.46 0.22 -0.55 8.43 8.84 3k4mB1 GLY 338 HA2 0.20 -0.23 0.34 -0.51 4.01 3.81 3k4mB1 GLY 338 HA3 0.03 0.13 0.54 -0.51 4.01 4.19 3k4mB1 ARG 339 H -0.19 -0.03 0.09 -0.55 8.46 7.77 3k4mB1 ARG 339 HA -2.27 0.04 0.34 -0.75 4.34 1.70 3k4mB1 ARG 339 HB2 -0.30 -0.11 0.12 -0.04 1.90 1.57 3k4mB1 ARG 339 HB3 -0.30 0.00 0.01 -0.04 1.80 1.47 3k4mB1 ARG 339 HG2 -0.38 0.17 -0.06 -0.04 1.67 1.36 3k4mB1 ARG 339 HG3 -0.68 0.00 0.06 -0.04 1.67 1.01 3k4mB1 ARG 339 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.04 3k4mB1 ARG 339 HD3 -0.07 -0.01 0.00 -0.04 3.22 3.11 3k4mB1 PRO 340 HA -0.25 0.15 0.31 -0.51 4.44 4.13 3k4mB1 PRO 340 HB2 -0.24 -0.06 -0.01 -0.04 2.28 1.93 3k4mB1 PRO 340 HB3 -0.17 0.06 0.04 -0.04 2.02 1.90 3k4mB1 PRO 340 HG2 -0.40 0.02 0.04 -0.04 2.03 1.65 3k4mB1 PRO 340 HG3 -0.50 0.14 0.04 -0.04 2.03 1.67 3k4mB1 PRO 340 HD2 -0.87 0.03 0.17 -0.04 3.68 2.96 3k4mB1 PRO 340 HD3 -2.88 0.05 0.17 -0.04 3.65 0.95 3k4mB1 ASN 341 H -0.11 0.19 -0.05 -0.55 8.53 8.01 3k4mB1 ASN 341 HA -0.10 0.13 0.81 -0.75 4.76 4.85 3k4mB1 ASN 341 HB2 -0.11 0.14 -0.28 -0.04 2.88 2.59 3k4mB1 ASN 341 HB3 -0.07 0.07 0.04 -0.04 2.79 2.79 3k4mB1 ASN 341 HD21 -0.04 -0.03 -0.12 -0.04 7.03 6.80 3k4mB1 ASN 341 HD22 -0.04 0.06 -0.09 -0.04 7.74 7.63 3k4mB1 PRO 342 HA -0.03 0.10 0.29 -0.51 4.44 4.30 3k4mB1 PRO 342 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 3k4mB1 PRO 342 HB3 -0.03 0.05 0.08 -0.04 2.02 2.07 3k4mB1 PRO 342 HG2 -0.03 -0.01 -0.00 -0.04 2.03 1.94 3k4mB1 PRO 342 HG3 -0.04 0.05 0.02 -0.04 2.03 2.03 3k4mB1 PRO 342 HD2 -0.06 0.14 0.14 -0.04 3.68 3.85 3k4mB1 PRO 342 HD3 -0.07 0.22 0.02 -0.04 3.65 3.78 3k4mB1 ALA 343 H -0.03 0.06 -0.47 -0.55 8.40 7.41 3k4mB1 ALA 343 HA -0.02 0.09 0.54 -0.75 4.34 4.20 3k4mB1 ALA 343 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 3k4mB1 ASN 344 H -0.02 0.18 -0.70 -0.55 8.53 7.44 3k4mB1 ASN 344 HA -0.01 0.10 0.82 -0.75 4.76 4.91 3k4mB1 ASN 344 HB2 -0.03 -0.15 -0.40 -0.04 2.88 2.26 3k4mB1 ASN 344 HB3 -0.03 0.06 0.07 -0.04 2.79 2.85 3k4mB1 ASN 344 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.90 3k4mB1 ASN 344 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 3k4mB1 PRO 345 HA 0.00 0.07 0.02 -0.51 4.44 4.02 3k4mB1 PRO 345 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 3k4mB1 PRO 345 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3k4mB1 PRO 345 HG2 0.00 -0.05 0.05 -0.04 2.03 2.00 3k4mB1 PRO 345 HG3 -0.00 0.14 0.12 -0.04 2.03 2.25 3k4mB1 PRO 345 HD2 -0.00 0.04 0.02 -0.04 3.68 3.70 3k4mB1 PRO 345 HD3 -0.01 0.10 -0.14 -0.04 3.65 3.56 3k4mB1 PRO 346 HA 0.01 0.10 0.53 -0.51 4.44 4.58 3k4mB1 PRO 346 HB2 0.05 0.07 -0.17 -0.04 2.28 2.19 3k4mB1 PRO 346 HB3 0.03 0.11 -0.18 -0.04 2.02 1.94 3k4mB1 PRO 346 HG2 0.07 -0.02 -0.13 -0.04 2.03 1.91 3k4mB1 PRO 346 HG3 0.05 0.04 -0.13 -0.04 2.03 1.95 3k4mB1 PRO 346 HD2 0.04 0.02 0.12 -0.04 3.68 3.82 3k4mB1 PRO 346 HD3 0.02 0.09 0.09 -0.04 3.65 3.81 3k4mB1 GLU 347 H 0.01 0.14 0.17 -0.55 8.60 8.37 3k4mB1 GLU 347 HA 0.01 0.05 0.43 -0.75 4.29 4.03 3k4mB1 GLU 347 HB2 -0.01 0.00 0.16 -0.04 2.09 2.21 3k4mB1 GLU 347 HB3 -0.01 0.02 0.18 -0.04 1.99 2.13 3k4mB1 GLU 347 HG2 0.00 -0.01 -0.15 -0.04 2.34 2.15 3k4mB1 GLU 347 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 3k4mB1 LEU 348 H 0.02 0.20 0.02 -0.55 8.37 8.07 3k4mB1 LEU 348 HA 0.10 0.17 0.96 -0.75 4.35 4.83 3k4mB1 LEU 348 HB2 -0.05 0.09 0.18 -0.04 1.64 1.82 3k4mB1 LEU 348 HB3 0.15 -0.03 0.03 -0.04 1.64 1.76 3k4mB1 LEU 348 HG -0.05 -0.05 -0.04 -0.04 1.64 1.46 3k4mB1 LEU 348 HD13 -0.34 0.04 -0.04 -0.04 0.93 0.55 3k4mB1 LEU 348 HD23 0.11 0.03 -0.05 -0.04 0.89 0.93 3k4mB1 LEU 349 H 0.17 0.15 0.16 -0.55 8.37 8.31 3k4mB1 LEU 349 HA 0.16 0.05 0.39 -0.75 4.35 4.20 3k4mB1 LEU 349 HB2 0.25 0.02 -0.02 -0.04 1.64 1.85 3k4mB1 LEU 349 HB3 0.17 -0.07 0.14 -0.04 1.64 1.83 3k4mB1 LEU 349 HG 0.49 -0.01 -0.07 -0.04 1.64 2.01 3k4mB1 LEU 349 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 3k4mB1 LEU 349 HD23 0.26 0.02 0.14 -0.04 0.89 1.26 3k4mB1 PRO 350 HA 0.09 0.14 0.25 -0.51 4.44 4.41 3k4mB1 PRO 350 HB2 0.07 -0.00 -0.03 -0.04 2.28 2.28 3k4mB1 PRO 350 HB3 0.06 0.15 0.02 -0.04 2.02 2.21 3k4mB1 PRO 350 HG2 0.07 -0.01 -0.02 -0.04 2.03 2.03 3k4mB1 PRO 350 HG3 0.05 0.06 -0.00 -0.04 2.03 2.09 3k4mB1 PRO 350 HD2 0.09 0.01 0.13 -0.04 3.68 3.87 3k4mB1 PRO 350 HD3 0.08 0.21 -0.10 -0.04 3.65 3.81 3k4mB1 SER 351 H 0.13 -0.03 -0.60 -0.55 8.46 7.42 3k4mB1 SER 351 HA 0.22 0.14 0.47 -0.75 4.49 4.57 3k4mB1 SER 351 HB2 0.13 -0.04 -0.35 -0.04 3.95 3.66 3k4mB1 SER 351 HB3 0.16 0.12 -0.25 -0.04 3.93 3.92 3k4mB1 LEU 352 H 0.15 0.41 -0.20 -0.55 8.37 8.19 3k4mB1 LEU 352 HA 0.16 -0.01 0.43 -0.75 4.35 4.18 3k4mB1 LEU 352 HB2 0.14 -0.03 0.12 -0.04 1.64 1.83 3k4mB1 LEU 352 HB3 0.16 0.03 0.08 -0.04 1.64 1.87 3k4mB1 LEU 352 HG 0.17 0.05 -0.15 -0.04 1.64 1.67 3k4mB1 LEU 352 HD13 0.09 -0.00 0.03 -0.04 0.93 1.00 3k4mB1 LEU 352 HD23 0.11 -0.02 -0.23 -0.04 0.89 0.71 3k4mB1 GLY 353 H 0.18 0.57 0.44 -0.55 8.43 9.07 3k4mB1 GLY 353 HA2 0.18 -0.14 0.56 -0.51 4.01 4.11 3k4mB1 GLY 353 HA3 0.20 0.16 0.53 -0.51 4.01 4.39 3k4mB1 SER 354 H 0.19 0.43 -0.48 -0.55 8.46 8.05 3k4mB1 SER 354 HA 0.08 0.21 0.85 -0.75 4.49 4.87 3k4mB1 SER 354 HB2 0.15 0.09 -0.04 -0.04 3.95 4.11 3k4mB1 SER 354 HB3 0.07 -0.10 -0.01 -0.04 3.93 3.86 3k4mB1 TYR 355 H -0.27 0.16 0.16 -0.55 8.29 7.79 3k4mB1 TYR 355 HA 0.07 0.18 0.21 -0.75 4.56 4.26 3k4mB1 TYR 355 HB2 0.08 0.23 0.18 -0.04 3.06 3.51 3k4mB1 TYR 355 HB3 0.07 -0.11 0.11 -0.04 2.98 3.01 3k4mB1 TYR 355 HD2 0.06 0.09 -0.41 -0.04 7.15 6.85 3k4mB1 TYR 355 HE2 0.05 -0.04 -0.03 -0.04 6.85 6.78 3k4mB1 ILE 356 H 0.16 0.28 -0.43 -0.55 8.25 7.72 3k4mB1 ILE 356 HA 0.16 0.16 0.31 -0.75 4.18 4.05 3k4mB1 ILE 356 HB 0.13 -0.08 -0.09 -0.04 1.89 1.80 3k4mB1 ILE 356 HG12 0.23 0.15 -0.51 -0.04 1.49 1.32 3k4mB1 ILE 356 HG13 0.26 -0.07 -0.51 -0.04 1.21 0.84 3k4mB1 ILE 356 HG23 0.16 0.02 -0.21 -0.04 0.93 0.86 3k4mB1 ILE 356 HD13 0.22 -0.04 -0.43 -0.04 0.88 0.59 3k4mB1 THR 357 H 0.12 0.45 0.23 -0.55 8.28 8.54 3k4mB1 THR 357 HA 0.21 0.19 0.89 -0.75 4.39 4.94 3k4mB1 THR 357 HB -0.02 -0.09 0.03 -0.04 4.32 4.20 3k4mB1 THR 357 HG23 0.11 0.10 -0.26 -0.04 1.22 1.12 3k4mB1 GLU 358 H 0.14 0.40 0.13 -0.55 8.60 8.72 3k4mB1 GLU 358 HA 0.01 0.08 0.24 -0.75 4.29 3.87 3k4mB1 GLU 358 HB2 -0.34 0.09 -0.07 -0.04 2.09 1.73 3k4mB1 GLU 358 HB3 -0.59 0.02 -0.07 -0.04 1.99 1.31 3k4mB1 GLU 358 HG2 -0.28 -0.06 -0.00 -0.04 2.34 1.96 3k4mB1 GLU 358 HG3 -0.03 0.13 -0.05 -0.04 2.34 2.36 3k4mB1 GLN 359 H 0.14 0.05 0.03 -0.55 8.47 8.14 3k4mB1 GLN 359 HA 0.20 0.18 0.59 -0.75 4.36 4.57 3k4mB1 GLN 359 HB2 0.28 -0.20 0.06 -0.04 2.15 2.25 3k4mB1 GLN 359 HB3 0.29 0.18 0.11 -0.04 2.02 2.56 3k4mB1 GLN 359 HG2 0.06 0.30 0.17 -0.04 2.40 2.90 3k4mB1 GLN 359 HG3 0.09 -0.13 0.02 -0.04 2.39 2.34 3k4mB1 GLN 359 HE21 0.19 0.10 -0.44 -0.04 6.97 6.78 3k4mB1 GLN 359 HE22 0.09 0.05 -0.22 -0.04 7.69 7.57 3k4mB1 SER 360 H 0.10 0.17 0.12 -0.55 8.46 8.31 3k4mB1 SER 360 HA -0.09 0.07 0.75 -0.75 4.49 4.46 3k4mB1 SER 360 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 3k4mB1 SER 360 HB3 0.08 0.03 0.04 -0.04 3.93 4.04 3k4mB1 LEU 361 H 0.06 0.23 0.12 -0.55 8.37 8.23 3k4mB1 LEU 361 HA -0.17 0.36 0.98 -0.75 4.35 4.77 3k4mB1 LEU 361 HB2 -0.09 0.01 -0.10 -0.04 1.64 1.42 3k4mB1 LEU 361 HB3 -0.05 -0.11 0.11 -0.04 1.64 1.55 3k4mB1 LEU 361 HG -0.15 -0.01 -0.32 -0.04 1.64 1.12 3k4mB1 LEU 361 HD13 -0.79 0.06 -0.07 -0.04 0.93 0.09 3k4mB1 LEU 361 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.60 3k4mB1 VAL 362 H -0.20 0.59 0.28 -0.55 8.24 8.36 3k4mB1 VAL 362 HA -0.32 0.28 1.18 -0.75 4.13 4.51 3k4mB1 VAL 362 HB -0.51 0.04 0.01 -0.04 2.12 1.62 3k4mB1 VAL 362 HG13 -1.27 -0.03 -0.07 -0.04 0.97 -0.45 3k4mB1 VAL 362 HG23 -0.35 -0.00 -0.09 -0.04 0.95 0.47 3k4mB1 PHE 363 H -0.12 0.62 0.35 -0.55 8.34 8.63 3k4mB1 PHE 363 HA -0.05 0.55 1.14 -0.75 4.62 5.51 3k4mB1 PHE 363 HB2 -0.07 -0.05 -0.17 -0.04 3.15 2.82 3k4mB1 PHE 363 HB3 -0.07 -0.04 -0.03 -0.04 3.06 2.88 3k4mB1 PHE 363 HD2 0.03 0.02 -0.13 -0.04 7.28 7.17 3k4mB1 PHE 363 HE2 0.07 -0.05 -0.09 -0.04 7.38 7.27 3k4mB1 PHE 363 HZ -0.18 -0.03 -0.13 -0.04 7.32 6.94 3k4mB1 CYS 364 H -0.44 0.47 0.38 -0.55 8.50 8.37 3k4mB1 CYS 364 HA -0.78 0.15 0.03 -0.75 4.58 3.23 3k4mB1 CYS 364 HB2 -0.38 0.16 0.23 -0.04 2.97 2.94 3k4mB1 CYS 364 HB3 -0.46 -0.06 0.02 -0.04 2.97 2.43 3k4mB1 GLN 365 H -0.26 0.56 0.34 -0.55 8.47 8.56 3k4mB1 GLN 365 HA 0.11 0.30 1.00 -0.75 4.36 5.02 3k4mB1 GLN 365 HB2 -0.06 -0.07 0.10 -0.04 2.15 2.08 3k4mB1 GLN 365 HB3 0.04 0.08 0.05 -0.04 2.02 2.14 3k4mB1 GLN 365 HG2 -0.06 0.01 -0.04 -0.04 2.40 2.27 3k4mB1 GLN 365 HG3 -0.34 -0.08 -0.35 -0.04 2.39 1.58 3k4mB1 GLN 365 HE21 -1.70 -0.03 -0.12 -0.04 6.97 5.07 3k4mB1 GLN 365 HE22 -0.32 -0.01 -0.11 -0.04 7.69 7.21 3k4mB1 THR 366 H 0.29 0.65 0.32 -0.55 8.28 8.99 3k4mB1 THR 366 HA 0.08 0.28 0.98 -0.75 4.39 4.98 3k4mB1 THR 366 HB 0.07 0.01 -0.23 -0.04 4.32 4.13 3k4mB1 THR 366 HG23 -0.15 -0.00 -0.36 -0.04 1.22 0.66 3k4mB1 VAL 367 H 0.02 0.59 0.05 -0.55 8.24 8.35 3k4mB1 VAL 367 HA 0.02 0.12 0.54 -0.75 4.13 4.05 3k4mB1 VAL 367 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 3k4mB1 VAL 367 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 3k4mB1 VAL 367 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 3k4mB1 MET 368 H 0.02 0.34 0.21 -0.55 8.47 8.49 3k4mB1 MET 368 HA 0.05 0.11 0.19 -0.75 4.52 4.11 3k4mB1 MET 368 HB2 0.02 0.11 0.17 -0.04 2.15 2.41 3k4mB1 MET 368 HB3 0.01 -0.09 0.05 -0.04 2.03 1.96 3k4mB1 MET 368 HG2 0.02 -0.06 -0.07 -0.04 2.63 2.48 3k4mB1 MET 368 HG3 0.03 -0.01 0.04 -0.04 2.56 2.58 3k4mB1 MET 368 HE3 0.01 0.00 -0.09 -0.04 2.10 1.98 3k4mB1 SER 369 H 0.02 0.70 0.42 -0.55 8.46 9.05 3k4mB1 SER 369 HA -0.01 0.05 0.56 -0.75 4.49 4.33 3k4mB1 SER 369 HB2 -0.02 -0.11 0.12 -0.04 3.95 3.90 3k4mB1 SER 369 HB3 -0.01 0.18 -0.06 -0.04 3.93 4.00 3k4mB1 THR 370 H -0.01 0.17 0.22 -0.55 8.28 8.12 3k4mB1 THR 370 HA 0.00 0.12 0.54 -0.75 4.39 4.30 3k4mB1 THR 370 HB -0.01 -0.05 0.16 -0.04 4.32 4.38 3k4mB1 THR 370 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 3k4mB1 GLU 371 H -0.00 0.11 -0.10 -0.55 8.60 8.06 3k4mB1 GLU 371 HA 0.01 0.08 0.37 -0.75 4.29 3.99 3k4mB1 GLU 371 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.11 3k4mB1 GLU 371 HB3 0.01 0.10 -0.05 -0.04 1.99 2.00 3k4mB1 GLU 371 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 3k4mB1 GLU 371 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 3k4mB1 LEU 372 H 0.02 0.16 -0.46 -0.55 8.37 7.54 3k4mB1 LEU 372 HA 0.06 0.08 0.25 -0.75 4.35 3.98 3k4mB1 LEU 372 HB2 0.04 0.07 0.10 -0.04 1.64 1.81 3k4mB1 LEU 372 HB3 0.06 0.01 -0.05 -0.04 1.64 1.61 3k4mB1 LEU 372 HG 0.03 -0.04 -0.00 -0.04 1.64 1.59 3k4mB1 LEU 372 HD13 0.06 0.05 0.07 -0.04 0.93 1.07 3k4mB1 LEU 372 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 3k4mB1 ILE 373 H 0.03 0.45 -0.16 -0.55 8.25 8.02 3k4mB1 ILE 373 HA 0.02 0.02 0.33 -0.75 4.18 3.80 3k4mB1 ILE 373 HB 0.01 0.02 0.17 -0.04 1.89 2.06 3k4mB1 ILE 373 HG12 0.01 0.21 -0.12 -0.04 1.49 1.55 3k4mB1 ILE 373 HG13 -0.00 -0.02 -0.06 -0.04 1.21 1.09 3k4mB1 ILE 373 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 3k4mB1 ILE 373 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 3k4mB1 ASP 374 H 0.03 0.63 -0.12 -0.55 8.40 8.40 3k4mB1 ASP 374 HA 0.04 0.03 0.41 -0.75 4.63 4.36 3k4mB1 ASP 374 HB2 0.02 0.11 0.11 -0.04 2.71 2.92 3k4mB1 ASP 374 HB3 0.03 -0.04 -0.07 -0.04 2.70 2.57 3k4mB1 SER 375 H 0.06 0.46 -0.34 -0.55 8.46 8.10 3k4mB1 SER 375 HA 0.08 -0.02 0.47 -0.75 4.49 4.27 3k4mB1 SER 375 HB2 0.09 -0.09 0.10 -0.04 3.95 4.01 3k4mB1 SER 375 HB3 0.06 0.07 0.12 -0.04 3.93 4.14 3k4mB1 VAL 376 H 0.11 0.51 -0.57 -0.55 8.24 7.73 3k4mB1 VAL 376 HA 0.36 -0.02 0.33 -0.75 4.13 4.05 3k4mB1 VAL 376 HB 0.06 0.37 0.20 -0.04 2.12 2.71 3k4mB1 VAL 376 HG13 -0.02 -0.05 -0.17 -0.04 0.97 0.68 3k4mB1 VAL 376 HG23 0.07 0.02 0.00 -0.04 0.95 0.99 3k4mB1 LYS 377 H 0.10 0.40 -0.35 -0.55 8.42 8.02 3k4mB1 LYS 377 HA 0.11 0.11 0.74 -0.75 4.32 4.52 3k4mB1 LYS 377 HB2 0.06 -0.06 0.16 -0.04 1.87 1.99 3k4mB1 LYS 377 HB3 0.07 0.01 -0.03 -0.04 1.79 1.80 3k4mB1 LYS 377 HG2 0.06 0.07 0.08 -0.04 1.46 1.62 3k4mB1 LYS 377 HG3 0.05 0.08 -0.07 -0.04 1.46 1.49 3k4mB1 LYS 377 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.65 3k4mB1 LYS 377 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.66 3k4mB1 LYS 377 HE2 0.04 0.01 -0.05 -0.04 2.99 2.96 3k4mB1 LYS 377 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 3k4mB1 SER 378 H 0.13 0.44 -0.35 -0.55 8.46 8.14 3k4mB1 SER 378 HA 0.03 0.11 0.42 -0.75 4.49 4.30 3k4mB1 SER 378 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.97 3k4mB1 SER 378 HB3 0.05 0.04 0.17 -0.04 3.93 4.16 3k4mB1 ASP 379 H 0.05 0.11 -0.33 -0.55 8.40 7.68 3k4mB1 ASP 379 HA -0.02 0.19 0.81 -0.75 4.63 4.86 3k4mB1 ASP 379 HB2 -0.03 0.03 0.00 -0.04 2.71 2.67 3k4mB1 ASP 379 HB3 -0.01 -0.07 0.17 -0.04 2.70 2.75 3k4mB1 MET 380 H 0.04 0.44 -0.28 -0.55 8.47 8.12 3k4mB1 MET 380 HA 0.08 0.17 0.60 -0.75 4.52 4.61 3k4mB1 MET 380 HB2 0.04 0.19 0.10 -0.04 2.15 2.44 3k4mB1 MET 380 HB3 0.03 -0.02 -0.08 -0.04 2.03 1.92 3k4mB1 MET 380 HG2 0.06 -0.10 -0.04 -0.04 2.63 2.50 3k4mB1 MET 380 HG3 0.06 0.03 -0.09 -0.04 2.56 2.52 3k4mB1 MET 380 HE3 -0.09 -0.06 -0.26 -0.04 2.10 1.65 3k4mB1 THR 381 H 0.03 0.97 0.43 -0.55 8.28 9.16 3k4mB1 THR 381 HA -0.01 0.13 0.85 -0.75 4.39 4.61 3k4mB1 THR 381 HB -0.01 -0.04 0.10 -0.04 4.32 4.33 3k4mB1 THR 381 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 3k4mB1 ILE 382 H -0.03 0.20 0.07 -0.55 8.25 7.94 3k4mB1 ILE 382 HA -0.16 0.34 1.05 -0.75 4.18 4.66 3k4mB1 ILE 382 HB -0.01 -0.03 0.12 -0.04 1.89 1.93 3k4mB1 ILE 382 HG12 -0.07 0.05 -0.06 -0.04 1.49 1.37 3k4mB1 ILE 382 HG13 -0.03 -0.13 -0.51 -0.04 1.21 0.50 3k4mB1 ILE 382 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 3k4mB1 ILE 382 HD13 0.04 0.01 -0.07 -0.04 0.88 0.83 3k4mB1 ARG 383 H -0.19 0.56 0.32 -0.55 8.46 8.59 3k4mB1 ARG 383 HA -0.03 0.13 0.92 -0.75 4.34 4.61 3k4mB1 ARG 383 HB2 -0.07 0.01 0.09 -0.04 1.90 1.89 3k4mB1 ARG 383 HB3 -0.03 -0.05 0.08 -0.04 1.80 1.76 3k4mB1 ARG 383 HG2 -0.03 0.02 -0.10 -0.04 1.67 1.52 3k4mB1 ARG 383 HG3 -0.06 -0.02 -0.27 -0.04 1.67 1.28 3k4mB1 ARG 383 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 3k4mB1 ARG 383 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.05 3k4mB1 GLY 384 H 0.01 0.05 0.12 -0.55 8.43 8.07 3k4mB1 GLY 384 HA2 0.05 -0.05 0.27 -0.51 4.01 3.78 3k4mB1 GLY 384 HA3 0.09 0.18 0.32 -0.51 4.01 4.09 3k4mB1 THR 385 H 0.11 0.06 0.04 -0.55 8.28 7.95 3k4mB1 THR 385 HA 0.16 0.33 0.91 -0.75 4.39 5.03 3k4mB1 THR 385 HB 0.02 0.10 0.05 -0.04 4.32 4.46 3k4mB1 THR 385 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 3k4mB1 PRO 386 HA -1.09 0.01 0.38 -0.51 4.44 3.22 3k4mB1 PRO 386 HB2 -0.22 -0.00 0.12 -0.04 2.28 2.14 3k4mB1 PRO 386 HB3 -0.49 0.19 0.13 -0.04 2.02 1.82 3k4mB1 PRO 386 HG2 -0.12 0.04 0.07 -0.04 2.03 1.98 3k4mB1 PRO 386 HG3 -0.40 0.08 0.05 -0.04 2.03 1.72 3k4mB1 PRO 386 HD2 -0.03 0.05 0.17 -0.04 3.68 3.83 3k4mB1 PRO 386 HD3 0.16 0.23 0.14 -0.04 3.65 4.14 3k4mB1 GLY 387 H -0.20 0.19 0.16 -0.55 8.43 8.04 3k4mB1 GLY 387 HA2 -0.07 -0.03 0.36 -0.51 4.01 3.76 3k4mB1 GLY 387 HA3 -0.07 0.14 0.79 -0.51 4.01 4.36 3k4mB1 GLU 388 H -0.02 0.34 -0.17 -0.55 8.60 8.21 3k4mB1 GLU 388 HA 0.01 0.03 0.45 -0.75 4.29 4.02 3k4mB1 GLU 388 HB2 0.04 0.10 0.12 -0.04 2.09 2.31 3k4mB1 GLU 388 HB3 0.03 -0.13 0.11 -0.04 1.99 1.96 3k4mB1 GLU 388 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 3k4mB1 GLU 388 HG3 0.00 0.09 0.03 -0.04 2.34 2.42 3k4mB1 LEU 389 H 0.02 0.09 0.18 -0.55 8.37 8.11 3k4mB1 LEU 389 HA 0.02 0.18 0.35 -0.75 4.35 4.15 3k4mB1 LEU 389 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.59 3k4mB1 LEU 389 HB3 0.01 0.03 0.14 -0.04 1.64 1.79 3k4mB1 LEU 389 HG 0.01 0.06 0.09 -0.04 1.64 1.76 3k4mB1 LEU 389 HD13 0.01 -0.03 0.11 -0.04 0.93 0.98 3k4mB1 LEU 389 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 3k4mB1 THR 390 H 0.05 -0.03 -0.49 -0.55 8.28 7.25 3k4mB1 THR 390 HA 0.03 0.32 0.95 -0.75 4.39 4.94 3k4mB1 THR 390 HB 0.02 0.00 0.11 -0.04 4.32 4.41 3k4mB1 THR 390 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 3k4mB1 TYR 391 H 0.16 0.33 -0.23 -0.55 8.29 8.00 3k4mB1 TYR 391 HA 0.00 0.20 0.61 -0.75 4.56 4.61 3k4mB1 TYR 391 HB2 -0.00 0.00 -0.10 -0.04 3.06 2.92 3k4mB1 TYR 391 HB3 -0.01 0.02 0.02 -0.04 2.98 2.97 3k4mB1 TYR 391 HD2 -0.00 -0.07 -0.41 -0.04 7.15 6.63 3k4mB1 TYR 391 HE2 0.00 0.05 -0.18 -0.04 6.85 6.68 3k4mB1 SER 392 H -0.28 0.53 0.24 -0.55 8.46 8.41 3k4mB1 SER 392 HA -0.11 0.13 0.66 -0.75 4.49 4.41 3k4mB1 SER 392 HB2 -0.05 0.03 -0.03 -0.04 3.95 3.85 3k4mB1 SER 392 HB3 -0.09 -0.02 0.04 -0.04 3.93 3.83 3k4mB1 VAL 393 H -0.11 0.22 0.05 -0.55 8.24 7.86 3k4mB1 VAL 393 HA -0.14 0.32 0.85 -0.75 4.13 4.41 3k4mB1 VAL 393 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 3k4mB1 VAL 393 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3k4mB1 VAL 393 HG23 -0.22 0.01 -0.22 -0.04 0.95 0.48 3k4mB1 THR 394 H -0.01 0.54 0.30 -0.55 8.28 8.56 3k4mB1 THR 394 HA 0.05 0.14 0.92 -0.75 4.39 4.75 3k4mB1 THR 394 HB -0.05 0.03 0.06 -0.04 4.32 4.32 3k4mB1 THR 394 HG23 -0.04 -0.02 -0.25 -0.04 1.22 0.88 3k4mB1 TYR 395 H -0.08 0.29 0.25 -0.55 8.29 8.19 3k4mB1 TYR 395 HA -0.02 0.29 0.73 -0.75 4.56 4.80 3k4mB1 TYR 395 HB2 -0.01 0.01 0.06 -0.04 3.06 3.07 3k4mB1 TYR 395 HB3 0.00 0.05 -0.20 -0.04 2.98 2.79 3k4mB1 TYR 395 HD2 -0.00 0.03 -0.31 -0.04 7.15 6.83 3k4mB1 TYR 395 HE2 0.02 -0.05 -0.10 -0.04 6.85 6.68 3k4mB1 THR 396 H 0.13 0.22 0.11 -0.55 8.28 8.19 3k4mB1 THR 396 HA -0.16 0.30 1.13 -0.75 4.39 4.90 3k4mB1 THR 396 HB 0.01 -0.08 0.17 -0.04 4.32 4.38 3k4mB1 THR 396 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.10 3k4mB1 PRO 397 HA 0.24 -0.04 0.46 -0.51 4.44 4.59 3k4mB1 PRO 397 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 3k4mB1 PRO 397 HB3 0.09 -0.01 0.10 -0.04 2.02 2.15 3k4mB1 PRO 397 HG2 -0.12 0.05 0.09 -0.04 2.03 2.01 3k4mB1 PRO 397 HG3 -0.25 0.04 0.06 -0.04 2.03 1.84 3k4mB1 PRO 397 HD2 -0.21 0.11 0.25 -0.04 3.68 3.79 3k4mB1 PRO 397 HD3 -0.70 0.26 0.02 -0.04 3.65 3.19 3k4mB1 GLY 398 H 0.07 0.08 0.22 -0.55 8.43 8.25 3k4mB1 GLY 398 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 3k4mB1 GLY 398 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 3k4mB1 ALA 399 H 0.02 0.41 -0.31 -0.55 8.40 7.97 3k4mB1 ALA 399 HA -0.01 0.02 0.47 -0.75 4.34 4.07 3k4mB1 ALA 399 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 3k4mB1 SER 400 H -0.02 0.12 0.22 -0.55 8.46 8.24 3k4mB1 SER 400 HA -0.03 0.17 0.54 -0.75 4.49 4.42 3k4mB1 SER 400 HB2 -0.03 0.03 0.10 -0.04 3.95 4.02 3k4mB1 SER 400 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 3k4mB1 THR 401 H -0.04 -0.00 -0.27 -0.55 8.28 7.42 3k4mB1 THR 401 HA -0.06 0.20 0.40 -0.75 4.39 4.18 3k4mB1 THR 401 HB -0.05 0.04 0.12 -0.04 4.32 4.40 3k4mB1 THR 401 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 3k4mB1 ASN 402 H -0.07 0.21 -0.66 -0.55 8.53 7.47 3k4mB1 ASN 402 HA -0.13 -0.00 0.61 -0.75 4.76 4.49 3k4mB1 ASN 402 HB2 -0.08 0.34 0.08 -0.04 2.88 3.19 3k4mB1 ASN 402 HB3 -0.14 0.10 0.03 -0.04 2.79 2.74 3k4mB1 ASN 402 HD21 0.12 0.01 0.08 -0.04 7.03 7.20 3k4mB1 ASN 402 HD22 0.03 -0.09 0.05 -0.04 7.74 7.69 3k4mB1 LYS 403 H -0.32 0.08 0.15 -0.55 8.42 7.78 3k4mB1 LYS 403 HA -0.33 0.16 0.57 -0.75 4.32 3.96 3k4mB1 LYS 403 HB2 -1.00 -0.03 0.04 -0.04 1.87 0.85 3k4mB1 LYS 403 HB3 -0.64 0.00 0.06 -0.04 1.79 1.17 3k4mB1 LYS 403 HG2 -0.24 0.04 0.02 -0.04 1.46 1.24 3k4mB1 LYS 403 HG3 -0.25 -0.00 0.02 -0.04 1.46 1.18 3k4mB1 LYS 403 HD2 -0.23 -0.02 0.02 -0.04 1.69 1.42 3k4mB1 LYS 403 HD3 -0.18 0.05 -0.08 -0.04 1.68 1.43 3k4mB1 LYS 403 HE2 -0.11 0.02 -0.00 -0.04 2.99 2.86 3k4mB1 LYS 403 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.82 3k4mB1 HIS 404 H -0.50 0.00 -0.05 -0.55 8.41 7.32 3k4mB1 HIS 404 HA -0.66 0.25 0.86 -0.75 4.63 4.33 3k4mB1 HIS 404 HB2 -0.92 -0.07 -0.01 -0.04 3.26 2.23 3k4mB1 HIS 404 HB3 -1.81 -0.01 0.05 -0.04 3.20 1.38 3k4mB1 HIS 404 HD2 -0.44 -0.16 -0.02 -0.04 6.97 6.31 3k4mB1 HIS 404 HE1 -0.43 -0.01 -0.11 -0.04 7.75 7.17 3k4mB1 PRO 405 HA -0.21 0.17 0.52 -0.51 4.44 4.41 3k4mB1 PRO 405 HB2 -1.08 -0.18 -0.01 -0.04 2.28 0.97 3k4mB1 PRO 405 HB3 -0.09 0.08 0.13 -0.04 2.02 2.10 3k4mB1 PRO 405 HG2 -0.22 0.06 0.07 -0.04 2.03 1.90 3k4mB1 PRO 405 HG3 -0.03 0.13 0.08 -0.04 2.03 2.17 3k4mB1 PRO 405 HD2 -0.61 0.07 0.18 -0.04 3.68 3.28 3k4mB1 PRO 405 HD3 -0.32 0.29 0.23 -0.04 3.65 3.81 3k4mB1 ASP 406 H -0.10 0.20 0.18 -0.55 8.40 8.13 3k4mB1 ASP 406 HA -0.11 0.12 0.36 -0.75 4.63 4.24 3k4mB1 ASP 406 HB2 0.10 0.02 0.15 -0.04 2.71 2.94 3k4mB1 ASP 406 HB3 0.16 0.05 0.02 -0.04 2.70 2.90 3k4mB1 TRP 407 H -0.14 0.13 -0.10 -0.55 7.97 7.32 3k4mB1 TRP 407 HA 0.07 0.08 0.27 -0.75 4.62 4.29 3k4mB1 TRP 407 HB2 0.06 0.08 0.06 -0.04 3.23 3.38 3k4mB1 TRP 407 HB3 0.06 0.01 0.08 -0.04 3.23 3.34 3k4mB1 TRP 407 HD1 0.07 -0.02 0.03 -0.04 7.22 7.27 3k4mB1 TRP 407 HE1 0.10 0.05 0.01 -0.04 10.20 10.31 3k4mB1 TRP 407 HE3 0.06 -0.01 -0.46 -0.04 7.59 7.14 3k4mB1 TRP 407 HZ2 0.21 0.05 0.00 -0.04 7.44 7.66 3k4mB1 TRP 407 HZ3 -0.04 0.04 -0.19 -0.04 7.13 6.90 3k4mB1 TRP 407 HH2 0.28 0.07 -0.14 -0.04 7.19 7.36 3k4mB1 TRP 408 H -0.82 0.13 -0.62 -0.55 7.97 6.11 3k4mB1 TRP 408 HA -0.17 0.09 0.35 -0.75 4.62 4.14 3k4mB1 TRP 408 HB2 -1.79 -0.02 0.03 -0.04 3.23 1.41 3k4mB1 TRP 408 HB3 -0.92 0.19 0.07 -0.04 3.23 2.53 3k4mB1 TRP 408 HD1 -0.34 -0.05 -0.83 -0.04 7.22 5.96 3k4mB1 TRP 408 HE1 -0.49 0.46 0.11 -0.04 10.20 10.24 3k4mB1 TRP 408 HE3 -0.24 -0.03 -0.01 -0.04 7.59 7.27 3k4mB1 TRP 408 HZ2 -0.51 0.03 -0.00 -0.04 7.44 6.91 3k4mB1 TRP 408 HZ3 0.06 -0.06 -0.08 -0.04 7.13 7.00 3k4mB1 TRP 408 HH2 -0.08 0.00 -0.05 -0.04 7.19 7.02 3k4mB1 ASN 409 H -0.23 0.36 -0.04 -0.55 8.53 8.07 3k4mB1 ASN 409 HA -0.01 0.11 0.29 -0.75 4.76 4.39 3k4mB1 ASN 409 HB2 -0.77 0.01 0.08 -0.04 2.88 2.16 3k4mB1 ASN 409 HB3 -1.40 -0.03 -0.08 -0.04 2.79 1.24 3k4mB1 ASN 409 HD21 -0.21 -0.07 -0.03 -0.04 7.03 6.67 3k4mB1 ASN 409 HD22 -0.27 -0.05 -0.16 -0.04 7.74 7.22 3k4mB1 GLU 410 H -0.15 0.60 -0.18 -0.55 8.60 8.32 3k4mB1 GLU 410 HA 0.17 0.03 0.49 -0.75 4.29 4.23 3k4mB1 GLU 410 HB2 0.23 -0.02 0.07 -0.04 2.09 2.33 3k4mB1 GLU 410 HB3 0.14 0.10 0.04 -0.04 1.99 2.23 3k4mB1 GLU 410 HG2 0.15 -0.01 -0.04 -0.04 2.34 2.40 3k4mB1 GLU 410 HG3 0.14 -0.00 -0.13 -0.04 2.34 2.30 3k4mB1 LYS 411 H 0.07 0.41 -0.24 -0.55 8.42 8.11 3k4mB1 LYS 411 HA 0.07 0.01 0.59 -0.75 4.32 4.24 3k4mB1 LYS 411 HB2 0.01 0.15 0.22 -0.04 1.87 2.20 3k4mB1 LYS 411 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 3k4mB1 LYS 411 HG2 0.06 -0.06 0.07 -0.04 1.46 1.49 3k4mB1 LYS 411 HG3 0.13 -0.02 0.08 -0.04 1.46 1.61 3k4mB1 LYS 411 HD2 0.39 0.10 0.00 -0.04 1.69 2.15 3k4mB1 LYS 411 HD3 0.11 -0.04 0.08 -0.04 1.68 1.79 3k4mB1 LYS 411 HE2 0.04 -0.03 0.03 -0.04 2.99 2.98 3k4mB1 LYS 411 HE3 0.08 -0.06 0.02 -0.04 2.99 2.99 3k4mB1 VAL 412 H -0.01 0.41 -0.13 -0.55 8.24 7.95 3k4mB1 VAL 412 HA -0.01 0.18 0.41 -0.75 4.13 3.95 3k4mB1 VAL 412 HB 0.04 0.01 0.17 -0.04 2.12 2.30 3k4mB1 VAL 412 HG13 0.07 0.00 -0.12 -0.04 0.97 0.88 3k4mB1 VAL 412 HG23 -0.05 0.11 0.05 -0.04 0.95 1.03 3k4mB1 LYS 413 H 0.05 0.52 -0.16 -0.55 8.42 8.28 3k4mB1 LYS 413 HA 0.09 0.02 0.18 -0.75 4.32 3.87 3k4mB1 LYS 413 HB2 0.21 -0.01 0.01 -0.04 1.87 2.03 3k4mB1 LYS 413 HB3 0.18 0.02 0.16 -0.04 1.79 2.11 3k4mB1 LYS 413 HG2 0.09 -0.06 -0.12 -0.04 1.46 1.33 3k4mB1 LYS 413 HG3 0.13 0.16 -0.07 -0.04 1.46 1.64 3k4mB1 LYS 413 HD2 0.24 -0.07 0.02 -0.04 1.69 1.83 3k4mB1 LYS 413 HD3 0.12 -0.02 -0.04 -0.04 1.68 1.69 3k4mB1 LYS 413 HE2 0.04 0.02 0.05 -0.04 2.99 3.05 3k4mB1 LYS 413 HE3 0.03 -0.02 0.14 -0.04 2.99 3.09 3k4mB1 ASN 414 H 0.10 0.49 -0.15 -0.55 8.53 8.42 3k4mB1 ASN 414 HA 0.07 -0.01 0.34 -0.75 4.76 4.40 3k4mB1 ASN 414 HB2 0.09 0.11 0.16 -0.04 2.88 3.20 3k4mB1 ASN 414 HB3 0.08 -0.07 0.05 -0.04 2.79 2.81 3k4mB1 ASN 414 HD21 0.09 -0.08 0.01 -0.04 7.03 7.01 3k4mB1 ASN 414 HD22 0.08 -0.03 0.02 -0.04 7.74 7.77 3k4mB1 HIS 415 H 0.15 0.45 -0.45 -0.55 8.41 8.02 3k4mB1 HIS 415 HA 0.14 -0.05 0.36 -0.75 4.63 4.32 3k4mB1 HIS 415 HB2 -0.05 -0.13 0.06 -0.04 3.26 3.10 3k4mB1 HIS 415 HB3 -0.04 0.21 0.10 -0.04 3.20 3.43 3k4mB1 HIS 415 HD2 -0.09 0.03 -0.17 -0.04 6.97 6.69 3k4mB1 HIS 415 HE1 -1.70 -0.11 -0.02 -0.04 7.75 5.88 3k4mB1 MET 416 H 0.10 0.60 -0.05 -0.55 8.47 8.56 3k4mB1 MET 416 HA -0.09 0.12 0.23 -0.75 4.52 4.02 3k4mB1 MET 416 HB2 0.10 0.07 0.09 -0.04 2.15 2.36 3k4mB1 MET 416 HB3 0.17 -0.06 -0.06 -0.04 2.03 2.04 3k4mB1 MET 416 HG2 0.13 0.05 -0.08 -0.04 2.63 2.68 3k4mB1 MET 416 HG3 0.15 0.15 0.06 -0.04 2.56 2.89 3k4mB1 MET 416 HE3 0.13 0.00 -0.09 -0.04 2.10 2.10 3k4mB1 MET 417 H 0.04 0.38 -0.38 -0.55 8.47 7.97 3k4mB1 MET 417 HA 0.13 0.06 0.42 -0.75 4.52 4.37 3k4mB1 MET 417 HB2 0.04 0.03 0.09 -0.04 2.15 2.26 3k4mB1 MET 417 HB3 0.04 -0.06 -0.01 -0.04 2.03 1.96 3k4mB1 MET 417 HG2 0.06 0.13 0.01 -0.04 2.63 2.80 3k4mB1 MET 417 HG3 0.04 -0.04 0.02 -0.04 2.56 2.53 3k4mB1 MET 417 HE3 0.06 0.03 0.02 -0.04 2.10 2.17 3k4mB1 GLN 418 H -0.06 0.54 -0.00 -0.55 8.47 8.40 3k4mB1 GLN 418 HA -0.16 0.04 0.66 -0.75 4.36 4.14 3k4mB1 GLN 418 HB2 -0.37 0.04 0.11 -0.04 2.15 1.88 3k4mB1 GLN 418 HB3 -0.27 -0.11 0.15 -0.04 2.02 1.75 3k4mB1 GLN 418 HG2 -0.05 -0.10 0.04 -0.04 2.40 2.25 3k4mB1 GLN 418 HG3 -0.02 0.51 0.30 -0.04 2.39 3.13 3k4mB1 GLN 418 HE21 0.04 -0.06 0.02 -0.04 6.97 6.94 3k4mB1 GLN 418 HE22 0.02 -0.02 0.05 -0.04 7.69 7.70 3k4mB1 HIS 419 H -0.17 0.58 -0.26 -0.55 8.41 8.02 3k4mB1 HIS 419 HA -0.03 0.13 1.03 -0.75 4.63 5.00 3k4mB1 HIS 419 HB2 -0.52 0.12 0.16 -0.04 3.26 2.98 3k4mB1 HIS 419 HB3 0.04 -0.12 0.12 -0.04 3.20 3.19 3k4mB1 HIS 419 HD2 -0.13 0.11 0.07 -0.04 6.97 6.97 3k4mB1 HIS 419 HE1 0.17 -0.04 -0.01 -0.04 7.75 7.83 3k4mB1 GLN 420 H -0.07 0.20 -0.12 -0.55 8.47 7.93 3k4mB1 GLN 420 HA -0.15 0.25 0.30 -0.75 4.36 4.01 3k4mB1 GLN 420 HB2 -0.11 -0.03 0.04 -0.04 2.15 2.01 3k4mB1 GLN 420 HB3 -0.27 -0.13 -0.01 -0.04 2.02 1.57 3k4mB1 GLN 420 HG2 -0.30 0.07 0.07 -0.04 2.40 2.19 3k4mB1 GLN 420 HG3 -0.07 0.15 0.01 -0.04 2.39 2.44 3k4mB1 GLN 420 HE21 0.06 -0.03 0.05 -0.04 6.97 7.01 3k4mB1 GLN 420 HE22 0.05 0.38 0.15 -0.04 7.69 8.22 3k4mB1 GLU 421 H -0.00 0.03 -0.27 -0.55 8.60 7.82 3k4mB1 GLU 421 HA -0.03 0.12 0.55 -0.75 4.29 4.17 3k4mB1 GLU 421 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 3k4mB1 GLU 421 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 3k4mB1 GLU 421 HG2 0.08 0.02 -0.25 -0.04 2.34 2.15 3k4mB1 GLU 421 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.28 3k4mB1 ASP 422 H 0.01 0.47 -0.36 -0.55 8.40 7.98 3k4mB1 ASP 422 HA 0.07 0.10 0.75 -0.75 4.63 4.80 3k4mB1 ASP 422 HB2 0.16 -0.12 0.06 -0.04 2.71 2.76 3k4mB1 ASP 422 HB3 -0.05 0.27 0.18 -0.04 2.70 3.06 3k4mB1 PRO 423 HA 0.01 0.14 0.36 -0.51 4.44 4.45 3k4mB1 PRO 423 HB2 0.01 -0.03 0.08 -0.04 2.28 2.31 3k4mB1 PRO 423 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 3k4mB1 PRO 423 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 3k4mB1 PRO 423 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 3k4mB1 PRO 423 HD2 0.06 0.02 0.23 -0.04 3.68 3.95 3k4mB1 PRO 423 HD3 0.03 0.30 0.32 -0.04 3.65 4.26 3k4mB1 LEU 424 H 0.06 0.09 -0.51 -0.55 8.37 7.47 3k4mB1 LEU 424 HA 0.02 0.25 0.94 -0.75 4.35 4.80 3k4mB1 LEU 424 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.56 3k4mB1 LEU 424 HB3 -0.06 -0.10 -0.06 -0.04 1.64 1.38 3k4mB1 LEU 424 HG 0.01 -0.05 -0.22 -0.04 1.64 1.34 3k4mB1 LEU 424 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3k4mB1 LEU 424 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.84 3k4mB1 PRO 425 HA 0.13 0.18 0.48 -0.51 4.44 4.72 3k4mB1 PRO 425 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.19 3k4mB1 PRO 425 HB3 0.05 0.04 -0.01 -0.04 2.02 2.06 3k4mB1 PRO 425 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 3k4mB1 PRO 425 HG3 0.03 0.13 0.02 -0.04 2.03 2.16 3k4mB1 PRO 425 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 3k4mB1 PRO 425 HD3 0.02 0.23 0.16 -0.04 3.65 4.03 3k4mB1 ILE 426 H -0.21 0.06 -0.25 -0.55 8.25 7.30 3k4mB1 ILE 426 HA -0.29 0.12 0.58 -0.75 4.18 3.83 3k4mB1 ILE 426 HB -0.20 -0.06 0.04 -0.04 1.89 1.63 3k4mB1 ILE 426 HG12 -0.19 -0.03 -0.06 -0.04 1.49 1.16 3k4mB1 ILE 426 HG13 -0.15 -0.05 -0.17 -0.04 1.21 0.80 3k4mB1 ILE 426 HG23 -0.18 0.06 -0.06 -0.04 0.93 0.70 3k4mB1 ILE 426 HD13 -0.08 0.02 -0.07 -0.04 0.88 0.70 3k4mB1 PRO 427 HA -0.74 0.09 0.53 -0.51 4.44 3.80 3k4mB1 PRO 427 HB2 -0.11 -0.10 -0.03 -0.04 2.28 1.99 3k4mB1 PRO 427 HB3 -0.06 0.01 0.09 -0.04 2.02 2.01 3k4mB1 PRO 427 HG2 -0.11 -0.02 0.05 -0.04 2.03 1.91 3k4mB1 PRO 427 HG3 -0.10 0.22 -0.02 -0.04 2.03 2.09 3k4mB1 PRO 427 HD2 -0.25 -0.01 0.21 -0.04 3.68 3.59 3k4mB1 PRO 427 HD3 -0.26 0.30 0.21 -0.04 3.65 3.86 3k4mB1 PHE 428 H -0.30 0.14 0.16 -0.55 8.34 7.79 3k4mB1 PHE 428 HA -0.10 0.11 0.49 -0.75 4.62 4.36 3k4mB1 PHE 428 HB2 -0.06 -0.05 0.15 -0.04 3.15 3.15 3k4mB1 PHE 428 HB3 -0.05 0.03 0.05 -0.04 3.06 3.05 3k4mB1 PHE 428 HD2 -0.25 -0.01 0.04 -0.04 7.28 7.02 3k4mB1 PHE 428 HE2 -0.43 -0.01 0.01 -0.04 7.38 6.91 3k4mB1 PHE 428 HZ -0.04 -0.00 0.00 -0.04 7.32 7.24 3k4mB1 GLU 429 H 0.07 0.02 -0.19 -0.55 8.60 7.95 3k4mB1 GLU 429 HA 0.06 0.23 0.52 -0.75 4.29 4.34 3k4mB1 GLU 429 HB2 0.07 -0.08 0.05 -0.04 2.09 2.09 3k4mB1 GLU 429 HB3 0.04 0.03 0.06 -0.04 1.99 2.07 3k4mB1 GLU 429 HG2 0.05 0.04 0.03 -0.04 2.34 2.42 3k4mB1 GLU 429 HG3 0.07 0.06 -0.11 -0.04 2.34 2.32 3k4mB1 ASP 430 H -0.03 0.32 -0.65 -0.55 8.40 7.49 3k4mB1 ASP 430 HA -0.03 0.01 0.35 -0.75 4.63 4.21 3k4mB1 ASP 430 HB2 -0.12 -0.01 0.10 -0.04 2.71 2.64 3k4mB1 ASP 430 HB3 -0.06 0.08 0.04 -0.04 2.70 2.72 3k4mB1 PRO 431 HA 0.10 0.19 0.48 -0.51 4.44 4.70 3k4mB1 PRO 431 HB2 0.26 -0.01 0.02 -0.04 2.28 2.51 3k4mB1 PRO 431 HB3 0.13 0.00 0.12 -0.04 2.02 2.23 3k4mB1 PRO 431 HG2 -0.12 -0.09 0.06 -0.04 2.03 1.84 3k4mB1 PRO 431 HG3 -0.09 0.19 0.12 -0.04 2.03 2.21 3k4mB1 PRO 431 HD2 -0.03 -0.06 0.23 -0.04 3.68 3.78 3k4mB1 PRO 431 HD3 -0.02 0.39 0.30 -0.04 3.65 4.28 3k4mB1 GLU 432 H 0.28 0.07 0.14 -0.55 8.60 8.54 3k4mB1 GLU 432 HA 0.07 0.16 0.24 -0.75 4.29 4.01 3k4mB1 GLU 432 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 3k4mB1 GLU 432 HB3 0.09 0.01 0.08 -0.04 1.99 2.12 3k4mB1 GLU 432 HG2 -0.00 -0.09 0.01 -0.04 2.34 2.22 3k4mB1 GLU 432 HG3 -0.01 0.12 0.04 -0.04 2.34 2.44 3k4mB1 PRO 433 HA 0.23 0.00 0.61 -0.51 4.44 4.77 3k4mB1 PRO 433 HB2 -0.03 0.11 -0.05 -0.04 2.28 2.27 3k4mB1 PRO 433 HB3 0.01 0.09 -0.16 -0.04 2.02 1.92 3k4mB1 PRO 433 HG2 -0.04 -0.05 -0.08 -0.04 2.03 1.83 3k4mB1 PRO 433 HG3 -0.03 0.11 -0.06 -0.04 2.03 2.01 3k4mB1 PRO 433 HD2 0.01 0.12 0.15 -0.04 3.68 3.92 3k4mB1 PRO 433 HD3 0.02 0.14 0.03 -0.04 3.65 3.80 3k4mB1 GLN 434 H 0.58 0.10 0.06 -0.55 8.47 8.66 3k4mB1 GLN 434 HA -0.02 0.10 0.72 -0.75 4.36 4.40 3k4mB1 GLN 434 HB2 -0.27 -0.07 0.13 -0.04 2.15 1.89 3k4mB1 GLN 434 HB3 -0.19 0.00 0.10 -0.04 2.02 1.89 3k4mB1 GLN 434 HG2 -0.74 0.13 -0.61 -0.04 2.40 1.14 3k4mB1 GLN 434 HG3 -1.81 -0.06 -0.14 -0.04 2.39 0.34 3k4mB1 GLN 434 HE21 -0.11 0.05 -0.02 -0.04 6.97 6.85 3k4mB1 GLN 434 HE22 -0.71 -0.04 -0.09 -0.04 7.69 6.80 3k4mB1 VAL 435 H -0.02 0.67 0.21 -0.55 8.24 8.55 3k4mB1 VAL 435 HA 0.08 0.23 0.86 -0.75 4.13 4.55 3k4mB1 VAL 435 HB -0.13 0.17 0.13 -0.04 2.12 2.26 3k4mB1 VAL 435 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.77 3k4mB1 VAL 435 HG23 -0.26 -0.07 -0.07 -0.04 0.95 0.51 3k4mB1 THR 436 H 0.08 0.68 0.35 -0.55 8.28 8.84 3k4mB1 THR 436 HA -0.03 0.07 0.44 -0.75 4.39 4.11 3k4mB1 THR 436 HB -0.08 0.08 0.00 -0.04 4.32 4.28 3k4mB1 THR 436 HG23 0.03 -0.04 -0.22 -0.04 1.22 0.95 3k4mB1 THR 437 H -0.15 0.17 0.05 -0.55 8.28 7.80 3k4mB1 THR 437 HA -0.37 0.24 0.60 -0.75 4.39 4.10 3k4mB1 THR 437 HB -1.97 0.01 0.07 -0.04 4.32 2.40 3k4mB1 THR 437 HG23 -0.37 -0.02 -0.00 -0.04 1.22 0.79 3k4mB1 LEU 438 H -0.09 0.12 0.01 -0.55 8.37 7.87 3k4mB1 LEU 438 HA 0.08 -0.01 0.47 -0.75 4.35 4.14 3k4mB1 LEU 438 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 3k4mB1 LEU 438 HB3 0.03 -0.00 0.10 -0.04 1.64 1.72 3k4mB1 LEU 438 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 3k4mB1 LEU 438 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 3k4mB1 LEU 438 HD23 0.10 0.01 0.02 -0.04 0.89 0.97 3k4mB1 PHE 439 H 0.18 -0.05 0.19 -0.55 8.34 8.11 3k4mB1 PHE 439 HA -0.27 0.37 0.54 -0.75 4.62 4.50 3k4mB1 PHE 439 HB2 -0.07 -0.07 -0.02 -0.04 3.15 2.94 3k4mB1 PHE 439 HB3 -0.14 -0.11 0.03 -0.04 3.06 2.80 3k4mB1 PHE 439 HD2 -0.11 -0.06 -0.49 -0.04 7.28 6.57 3k4mB1 PHE 439 HE2 -0.07 0.03 -0.27 -0.04 7.38 7.02 3k4mB1 PHE 439 HZ -0.08 0.05 -0.13 -0.04 7.32 7.13 3k4mB1 GLN 440 H -1.07 0.55 0.21 -0.55 8.47 7.61 3k4mB1 GLN 440 HA -0.20 0.11 0.62 -0.75 4.36 4.13 3k4mB1 GLN 440 HB2 -1.16 -0.03 0.04 -0.04 2.15 0.96 3k4mB1 GLN 440 HB3 -0.33 -0.05 0.13 -0.04 2.02 1.73 3k4mB1 GLN 440 HG2 -0.39 0.30 -0.44 -0.04 2.40 1.83 3k4mB1 GLN 440 HG3 -0.20 -0.02 -0.02 -0.04 2.39 2.11 3k4mB1 GLN 440 HE21 -0.06 -0.09 -0.01 -0.04 6.97 6.77 3k4mB1 GLN 440 HE22 -0.08 0.03 -0.09 -0.04 7.69 7.50 3k4mB1 PRO 441 HA -0.19 0.10 0.38 -0.51 4.44 4.22 3k4mB1 PRO 441 HB2 -0.09 0.04 0.01 -0.04 2.28 2.20 3k4mB1 PRO 441 HB3 -0.06 0.04 0.08 -0.04 2.02 2.04 3k4mB1 PRO 441 HG2 -0.05 0.05 0.07 -0.04 2.03 2.06 3k4mB1 PRO 441 HG3 -0.02 0.01 0.05 -0.04 2.03 2.02 3k4mB1 PRO 441 HD2 -0.14 0.14 0.19 -0.04 3.68 3.83 3k4mB1 PRO 441 HD3 -0.09 0.12 0.17 -0.04 3.65 3.81 3k4mB1 SER 442 H -0.26 0.08 -0.28 -0.55 8.46 7.45 3k4mB1 SER 442 HA -0.14 0.14 0.65 -0.75 4.49 4.39 3k4mB1 SER 442 HB2 -0.01 0.03 0.10 -0.04 3.95 4.02 3k4mB1 SER 442 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.83 3k4mB1 HIS 443 H -0.73 0.06 -0.46 -0.55 8.41 6.72 3k4mB1 HIS 443 HA -1.44 0.17 0.25 -0.75 4.63 2.86 3k4mB1 HIS 443 HB2 -0.95 -0.01 0.10 -0.04 3.26 2.36 3k4mB1 HIS 443 HB3 -0.36 0.12 0.11 -0.04 3.20 3.03 3k4mB1 HIS 443 HD2 -0.22 -0.03 -0.25 -0.04 6.97 6.43 3k4mB1 HIS 443 HE1 -0.31 0.09 -0.08 -0.04 7.75 7.41 3k4mB1 PRO 444 HA -2.16 0.06 0.31 -0.51 4.44 2.14 3k4mB1 PRO 444 HB2 -0.17 -0.05 0.17 -0.04 2.28 2.19 3k4mB1 PRO 444 HB3 -0.47 0.03 0.04 -0.04 2.02 1.59 3k4mB1 PRO 444 HG2 -0.05 -0.02 0.03 -0.04 2.03 1.94 3k4mB1 PRO 444 HG3 -0.17 0.03 0.04 -0.04 2.03 1.89 3k4mB1 PRO 444 HD2 -1.43 0.09 -0.11 -0.04 3.68 2.18 3k4mB1 PRO 444 HD3 -0.65 0.20 -0.30 -0.04 3.65 2.86 3k4mB1 TRP 445 H -1.17 0.70 -0.07 -0.55 7.97 6.88 3k4mB1 TRP 445 HA 0.17 0.11 0.61 -0.75 4.62 4.76 3k4mB1 TRP 445 HB2 0.09 0.07 -0.10 -0.04 3.23 3.26 3k4mB1 TRP 445 HB3 0.11 -0.02 -0.14 -0.04 3.23 3.14 3k4mB1 TRP 445 HD1 -0.30 0.05 -0.27 -0.04 7.22 6.65 3k4mB1 TRP 445 HE1 0.10 0.02 -0.12 -0.04 10.20 10.16 3k4mB1 TRP 445 HE3 0.02 0.11 -0.40 -0.04 7.59 7.28 3k4mB1 TRP 445 HZ2 0.09 0.03 -0.07 -0.04 7.44 7.45 3k4mB1 TRP 445 HZ3 0.02 -0.05 -0.09 -0.04 7.13 6.97 3k4mB1 TRP 445 HH2 0.04 -0.00 -0.16 -0.04 7.19 7.03 3k4mB1 HIS 446 H 0.52 0.54 0.23 -0.55 8.41 9.16 3k4mB1 HIS 446 HA 0.10 0.01 0.78 -0.75 4.63 4.76 3k4mB1 HIS 446 HB2 0.08 -0.18 -0.35 -0.04 3.26 2.77 3k4mB1 HIS 446 HB3 0.11 0.19 0.01 -0.04 3.20 3.46 3k4mB1 HIS 446 HD2 -0.95 0.04 -0.10 -0.04 6.97 5.92 3k4mB1 HIS 446 HE1 -0.08 0.02 0.03 -0.04 7.75 7.68 3k4mB1 THR 447 H -0.64 0.19 0.20 -0.55 8.28 7.48 3k4mB1 THR 447 HA -0.17 0.32 1.14 -0.75 4.39 4.92 3k4mB1 THR 447 HB -0.36 0.01 -0.03 -0.04 4.32 3.91 3k4mB1 THR 447 HG23 -0.88 0.02 -0.29 -0.04 1.22 0.03 3k4mB1 GLN 448 H 0.08 0.57 0.29 -0.55 8.47 8.87 3k4mB1 GLN 448 HA -0.24 0.23 0.84 -0.75 4.36 4.44 3k4mB1 GLN 448 HB2 -0.04 0.00 0.08 -0.04 2.15 2.15 3k4mB1 GLN 448 HB3 -0.99 -0.02 -0.03 -0.04 2.02 0.93 3k4mB1 GLN 448 HG2 -0.22 0.09 -0.01 -0.04 2.40 2.23 3k4mB1 GLN 448 HG3 -0.36 -0.08 -0.51 -0.04 2.39 1.40 3k4mB1 GLN 448 HE21 0.05 -0.05 -0.07 -0.04 6.97 6.86 3k4mB1 GLN 448 HE22 -0.50 0.02 -0.09 -0.04 7.69 7.08 3k4mB1 ILE 449 H -0.16 0.62 0.17 -0.55 8.25 8.32 3k4mB1 ILE 449 HA -0.49 0.36 0.93 -0.75 4.18 4.23 3k4mB1 ILE 449 HB -0.27 -0.07 0.09 -0.04 1.89 1.59 3k4mB1 ILE 449 HG12 -0.89 0.05 -0.12 -0.04 1.49 0.49 3k4mB1 ILE 449 HG13 -0.06 -0.14 -0.68 -0.04 1.21 0.28 3k4mB1 ILE 449 HG23 -1.10 0.01 -0.11 -0.04 0.93 -0.31 3k4mB1 ILE 449 HD13 0.18 -0.01 -0.23 -0.04 0.88 0.78 3k4mB1 HIS 450 H -0.00 0.63 0.25 -0.55 8.41 8.75 3k4mB1 HIS 450 HA -0.11 0.28 0.54 -0.75 4.63 4.59 3k4mB1 HIS 450 HB2 -0.10 0.07 0.12 -0.04 3.26 3.31 3k4mB1 HIS 450 HB3 -0.09 -0.12 -0.39 -0.04 3.20 2.55 3k4mB1 HIS 450 HD2 -0.05 0.21 -0.35 -0.04 6.97 6.73 3k4mB1 HIS 450 HE1 0.06 -0.02 -0.14 -0.04 7.75 7.61 3k4mB1 ARG 451 H -0.11 0.36 0.15 -0.55 8.46 8.31 3k4mB1 ARG 451 HA -0.21 0.05 0.68 -0.75 4.34 4.10 3k4mB1 ARG 451 HB2 -0.03 -0.04 0.15 -0.04 1.90 1.94 3k4mB1 ARG 451 HB3 0.00 0.02 -0.05 -0.04 1.80 1.74 3k4mB1 ARG 451 HG2 -0.02 -0.04 -0.24 -0.04 1.67 1.32 3k4mB1 ARG 451 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 3k4mB1 ARG 451 HD2 -0.03 -0.10 0.25 -0.04 3.22 3.30 3k4mB1 ARG 451 HD3 0.04 0.44 -0.04 -0.04 3.22 3.63 3k4mB1 ASP 452 H -0.22 0.23 0.07 -0.55 8.40 7.93 3k4mB1 ASP 452 HA -0.16 0.09 0.52 -0.75 4.63 4.33 3k4mB1 ASP 452 HB2 -0.32 -0.07 -0.08 -0.04 2.71 2.20 3k4mB1 ASP 452 HB3 -0.08 0.12 -0.15 -0.04 2.70 2.55 3k4mB1 ALA 453 H -0.07 0.10 0.11 -0.55 8.40 7.99 3k4mB1 ALA 453 HA 0.02 0.05 0.39 -0.75 4.34 4.04 3k4mB1 ALA 453 HB3 0.05 0.00 0.09 -0.04 1.41 1.52 3k4mB1 PHE 454 H -0.06 0.16 0.26 -0.55 8.34 8.15 3k4mB1 PHE 454 HA -0.35 0.12 0.76 -0.75 4.62 4.39 3k4mB1 PHE 454 HB2 -0.44 0.14 -0.19 -0.04 3.15 2.63 3k4mB1 PHE 454 HB3 -1.21 -0.05 -0.05 -0.04 3.06 1.70 3k4mB1 PHE 454 HD2 -1.12 -0.05 -0.35 -0.04 7.28 5.72 3k4mB1 PHE 454 HE2 -0.16 -0.07 -0.06 -0.04 7.38 7.06 3k4mB1 PHE 454 HZ 0.04 0.02 -0.02 -0.04 7.32 7.31 3k4mB1 SER 455 H -1.07 0.18 0.10 -0.55 8.46 7.12 3k4mB1 SER 455 HA -0.31 0.17 1.04 -0.75 4.49 4.64 3k4mB1 SER 455 HB2 -0.17 0.03 -0.01 -0.04 3.95 3.76 3k4mB1 SER 455 HB3 -0.27 -0.01 -0.02 -0.04 3.93 3.59 3k4mB1 TRP 456 H 0.06 0.15 0.09 -0.55 7.97 7.72 3k4mB1 TRP 456 HA 0.33 0.11 0.56 -0.75 4.62 4.86 3k4mB1 TRP 456 HB2 0.09 -0.02 0.02 -0.04 3.23 3.28 3k4mB1 TRP 456 HB3 0.12 0.01 -0.11 -0.04 3.23 3.21 3k4mB1 TRP 456 HD1 0.10 -0.05 0.04 -0.04 7.22 7.27 3k4mB1 TRP 456 HE1 0.11 -0.05 0.01 -0.04 10.20 10.22 3k4mB1 TRP 456 HE3 0.14 -0.06 -0.13 -0.04 7.59 7.50 3k4mB1 TRP 456 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.40 3k4mB1 TRP 456 HZ3 -0.25 0.01 -0.12 -0.04 7.13 6.72 3k4mB1 TRP 456 HH2 -0.15 0.03 -0.09 -0.04 7.19 6.93 3k4mB1 GLY 457 H 0.35 0.18 0.13 -0.55 8.43 8.55 3k4mB1 GLY 457 HA2 0.12 0.13 0.65 -0.51 4.01 4.40 3k4mB1 GLY 457 HA3 0.15 0.04 0.32 -0.51 4.01 4.02 3k4mB1 ALA 458 H 0.09 0.19 0.13 -0.55 8.40 8.26 3k4mB1 ALA 458 HA 0.07 0.11 0.35 -0.75 4.34 4.12 3k4mB1 ALA 458 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 3k4mB1 VAL 459 H 0.08 0.06 -0.32 -0.55 8.24 7.50 3k4mB1 VAL 459 HA 0.03 0.11 -0.07 -0.75 4.13 3.46 3k4mB1 VAL 459 HB 0.06 0.02 -0.05 -0.04 2.12 2.11 3k4mB1 VAL 459 HG13 0.03 0.02 0.01 -0.04 0.97 0.98 3k4mB1 VAL 459 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 3k4mB1 GLN 460 H 0.13 0.20 -0.34 -0.55 8.47 7.92 3k4mB1 GLN 460 HA 0.05 0.17 0.71 -0.75 4.36 4.53 3k4mB1 GLN 460 HB2 0.43 -0.01 -0.01 -0.04 2.15 2.52 3k4mB1 GLN 460 HB3 0.27 0.05 0.01 -0.04 2.02 2.31 3k4mB1 GLN 460 HG2 0.16 0.17 -0.06 -0.04 2.40 2.63 3k4mB1 GLN 460 HG3 0.22 -0.19 0.00 -0.04 2.39 2.38 3k4mB1 GLN 460 HE21 0.23 0.03 -0.48 -0.04 6.97 6.71 3k4mB1 GLN 460 HE22 0.16 0.55 -0.04 -0.04 7.69 8.32 3k4mB1 GLN 461 H 0.09 0.50 -0.12 -0.55 8.47 8.39 3k4mB1 GLN 461 HA -0.29 0.07 0.48 -0.75 4.36 3.87 3k4mB1 GLN 461 HB2 0.04 0.28 0.08 -0.04 2.15 2.50 3k4mB1 GLN 461 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 3k4mB1 GLN 461 HG2 -0.05 -0.03 0.02 -0.04 2.40 2.30 3k4mB1 GLN 461 HG3 0.23 0.01 -0.14 -0.04 2.39 2.44 3k4mB1 GLN 461 HE21 0.12 -0.05 -0.03 -0.04 6.97 6.98 3k4mB1 GLN 461 HE22 0.25 0.07 -0.05 -0.04 7.69 7.93 3k4mB1 SER 462 H -0.03 0.09 -0.94 -0.55 8.46 7.04 3k4mB1 SER 462 HA -0.04 0.02 0.39 -0.75 4.49 4.12 3k4mB1 SER 462 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 3k4mB1 SER 462 HB3 -0.02 0.07 -0.03 -0.04 3.93 3.91 3k4mB1 ILE 463 H -0.13 0.55 -0.38 -0.55 8.25 7.74 3k4mB1 ILE 463 HA -0.07 0.05 0.53 -0.75 4.18 3.94 3k4mB1 ILE 463 HB -0.17 0.13 0.08 -0.04 1.89 1.89 3k4mB1 ILE 463 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.42 3k4mB1 ILE 463 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.13 3k4mB1 ILE 463 HG23 -0.08 0.02 -0.19 -0.04 0.93 0.65 3k4mB1 ILE 463 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 3k4mB1 ASP 464 H -0.07 0.12 0.14 -0.55 8.40 8.04 3k4mB1 ASP 464 HA -0.10 0.07 0.38 -0.75 4.63 4.22 3k4mB1 ASP 464 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 3k4mB1 ASP 464 HB3 -0.04 -0.04 0.12 -0.04 2.70 2.70 3k4mB1 SER 465 H -0.15 0.15 0.22 -0.55 8.46 8.13 3k4mB1 SER 465 HA -0.28 0.13 0.26 -0.75 4.49 3.84 3k4mB1 SER 465 HB2 -0.17 0.00 0.12 -0.04 3.95 3.86 3k4mB1 SER 465 HB3 -0.30 0.03 0.15 -0.04 3.93 3.77 3k4mB1 ARG 466 H -0.04 0.01 -0.43 -0.55 8.46 7.45 3k4mB1 ARG 466 HA -0.02 0.15 0.27 -0.75 4.34 3.99 3k4mB1 ARG 466 HB2 -0.04 -0.06 -0.02 -0.04 1.90 1.74 3k4mB1 ARG 466 HB3 -0.06 0.00 -0.03 -0.04 1.80 1.67 3k4mB1 ARG 466 HG2 -0.03 0.11 -0.03 -0.04 1.67 1.68 3k4mB1 ARG 466 HG3 0.02 -0.09 -0.02 -0.04 1.67 1.53 3k4mB1 ARG 466 HD2 -0.17 -0.01 -0.14 -0.04 3.22 2.85 3k4mB1 ARG 466 HD3 -0.06 0.07 -0.24 -0.04 3.22 2.95 3k4mB1 LEU 467 H -0.05 0.37 -0.40 -0.55 8.37 7.74 3k4mB1 LEU 467 HA -0.01 0.05 0.41 -0.75 4.35 4.04 3k4mB1 LEU 467 HB2 -0.04 0.22 0.03 -0.04 1.64 1.80 3k4mB1 LEU 467 HB3 -0.01 -0.18 0.11 -0.04 1.64 1.52 3k4mB1 LEU 467 HG -0.04 -0.05 0.00 -0.04 1.64 1.51 3k4mB1 LEU 467 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 3k4mB1 LEU 467 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 3k4mB1 ILE 468 H -0.02 0.40 -0.32 -0.55 8.25 7.76 3k4mB1 ILE 468 HA 0.05 0.43 0.60 -0.75 4.18 4.50 3k4mB1 ILE 468 HB 0.05 0.06 0.11 -0.04 1.89 2.07 3k4mB1 ILE 468 HG12 -0.02 0.04 -0.14 -0.04 1.49 1.34 3k4mB1 ILE 468 HG13 -0.09 -0.06 -0.16 -0.04 1.21 0.85 3k4mB1 ILE 468 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.95 3k4mB1 ILE 468 HD13 -0.38 -0.02 -0.12 -0.04 0.88 0.32 3k4mB1 VAL 469 H 0.11 0.44 0.31 -0.55 8.24 8.55 3k4mB1 VAL 469 HA -0.01 0.21 0.78 -0.75 4.13 4.35 3k4mB1 VAL 469 HB 0.20 -0.09 0.03 -0.04 2.12 2.22 3k4mB1 VAL 469 HG13 -0.38 0.03 -0.13 -0.04 0.97 0.45 3k4mB1 VAL 469 HG23 0.03 0.03 -0.26 -0.04 0.95 0.70 3k4mB1 ASP 470 H -0.08 0.72 0.37 -0.55 8.40 8.86 3k4mB1 ASP 470 HA 0.06 0.16 0.93 -0.75 4.63 5.02 3k4mB1 ASP 470 HB2 -0.14 -0.06 -0.08 -0.04 2.71 2.39 3k4mB1 ASP 470 HB3 0.26 0.01 -0.09 -0.04 2.70 2.84 3k4mB1 TRP 471 H 0.14 0.85 0.44 -0.55 7.97 8.85 3k4mB1 TRP 471 HA 0.19 0.32 1.17 -0.75 4.62 5.55 3k4mB1 TRP 471 HB2 -0.16 -0.10 0.07 -0.04 3.23 3.00 3k4mB1 TRP 471 HB3 -0.05 -0.01 -0.04 -0.04 3.23 3.09 3k4mB1 TRP 471 HD1 -0.06 0.06 -0.30 -0.04 7.22 6.88 3k4mB1 TRP 471 HE1 0.00 -0.01 -0.18 -0.04 10.20 9.97 3k4mB1 TRP 471 HE3 0.28 -0.01 -0.11 -0.04 7.59 7.71 3k4mB1 TRP 471 HZ2 0.02 -0.00 -0.07 -0.04 7.44 7.34 3k4mB1 TRP 471 HZ3 0.24 -0.02 -0.20 -0.04 7.13 7.12 3k4mB1 TRP 471 HH2 0.06 0.04 -0.17 -0.04 7.19 7.08 3k4mB1 ARG 472 H 0.36 0.67 0.30 -0.55 8.46 9.23 3k4mB1 ARG 472 HA 0.14 0.44 1.06 -0.75 4.34 5.23 3k4mB1 ARG 472 HB2 0.32 -0.05 0.11 -0.04 1.90 2.24 3k4mB1 ARG 472 HB3 -0.28 -0.02 -0.04 -0.04 1.80 1.42 3k4mB1 ARG 472 HG2 0.14 0.03 -0.05 -0.04 1.67 1.75 3k4mB1 ARG 472 HG3 0.48 -0.02 -0.39 -0.04 1.67 1.69 3k4mB1 ARG 472 HD2 0.50 -0.04 -0.13 -0.04 3.22 3.51 3k4mB1 ARG 472 HD3 0.21 -0.01 -0.10 -0.04 3.22 3.28 3k4mB1 PHE 473 H 0.10 0.55 0.28 -0.55 8.34 8.71 3k4mB1 PHE 473 HA 0.22 0.34 1.10 -0.75 4.62 5.52 3k4mB1 PHE 473 HB2 -0.18 -0.07 0.04 -0.04 3.15 2.90 3k4mB1 PHE 473 HB3 -0.15 -0.00 -0.09 -0.04 3.06 2.78 3k4mB1 PHE 473 HD2 -0.22 -0.06 -0.48 -0.04 7.28 6.48 3k4mB1 PHE 473 HE2 0.32 0.00 -0.22 -0.04 7.38 7.44 3k4mB1 PHE 473 HZ 0.35 0.02 -0.13 -0.04 7.32 7.51 3k4mB1 PHE 474 H 0.59 0.61 0.24 -0.55 8.34 9.22 3k4mB1 PHE 474 HA 0.18 0.29 1.06 -0.75 4.62 5.39 3k4mB1 PHE 474 HB2 0.34 -0.06 0.22 -0.04 3.15 3.61 3k4mB1 PHE 474 HB3 0.29 0.08 0.06 -0.04 3.06 3.45 3k4mB1 PHE 474 HD2 0.21 0.07 -0.18 -0.04 7.28 7.35 3k4mB1 PHE 474 HE2 0.07 0.06 -0.14 -0.04 7.38 7.33 3k4mB1 PHE 474 HZ 0.14 -0.02 -0.11 -0.04 7.32 7.29 3k4mB1 GLY 475 H 0.22 0.54 0.30 -0.55 8.43 8.94 3k4mB1 GLY 475 HA2 0.38 0.13 0.65 -0.51 4.01 4.66 3k4mB1 GLY 475 HA3 0.21 -0.01 0.31 -0.51 4.01 4.01 3k4mB1 ARG 476 H 0.29 0.22 0.14 -0.55 8.46 8.56 3k4mB1 ARG 476 HA 0.02 0.39 0.56 -0.75 4.34 4.56 3k4mB1 ARG 476 HB2 -0.00 -0.08 -0.59 -0.04 1.90 1.20 3k4mB1 ARG 476 HB3 0.14 -0.10 -0.42 -0.04 1.80 1.37 3k4mB1 ARG 476 HG2 0.30 0.10 0.05 -0.04 1.67 2.08 3k4mB1 ARG 476 HG3 0.16 -0.04 -0.22 -0.04 1.67 1.52 3k4mB1 ARG 476 HD2 0.10 0.02 -0.18 -0.04 3.22 3.11 3k4mB1 ARG 476 HD3 0.22 -0.01 -0.16 -0.04 3.22 3.23 3k4mB1 THR 477 H -0.02 0.20 0.12 -0.55 8.28 8.02 3k4mB1 THR 477 HA 0.15 0.06 0.87 -0.75 4.39 4.72 3k4mB1 THR 477 HB 0.12 -0.08 0.09 -0.04 4.32 4.41 3k4mB1 THR 477 HG23 0.25 0.02 -0.03 -0.04 1.22 1.42 3k4mB1 GLU 478 H 0.10 0.04 0.16 -0.55 8.60 8.34 3k4mB1 GLU 478 HA 0.07 0.08 0.47 -0.75 4.29 4.16 3k4mB1 GLU 478 HB2 0.06 -0.04 0.05 -0.04 2.09 2.12 3k4mB1 GLU 478 HB3 0.07 0.11 0.01 -0.04 1.99 2.14 3k4mB1 GLU 478 HG2 0.07 0.04 0.04 -0.04 2.34 2.45 3k4mB1 GLU 478 HG3 0.08 -0.05 0.08 -0.04 2.34 2.41 3k4mB1 PRO 479 HA 0.15 0.18 0.44 -0.51 4.44 4.71 3k4mB1 PRO 479 HB2 0.22 -0.05 0.11 -0.04 2.28 2.52 3k4mB1 PRO 479 HB3 0.17 0.25 0.10 -0.04 2.02 2.50 3k4mB1 PRO 479 HG2 0.10 -0.05 0.17 -0.04 2.03 2.20 3k4mB1 PRO 479 HG3 0.10 0.20 -0.01 -0.04 2.03 2.29 3k4mB1 PRO 479 HD2 0.09 -0.03 0.22 -0.04 3.68 3.92 3k4mB1 PRO 479 HD3 0.08 0.16 0.19 -0.04 3.65 4.03 3k4mB1 LYS 480 H 0.09 0.36 0.22 -0.55 8.42 8.54 3k4mB1 LYS 480 HA 0.07 0.14 0.89 -0.75 4.32 4.66 3k4mB1 LYS 480 HB2 -0.06 0.05 0.14 -0.04 1.87 1.96 3k4mB1 LYS 480 HB3 -0.06 -0.15 0.06 -0.04 1.79 1.60 3k4mB1 LYS 480 HG2 0.02 0.20 -0.31 -0.04 1.46 1.34 3k4mB1 LYS 480 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.34 3k4mB1 LYS 480 HD2 0.01 -0.07 0.04 -0.04 1.69 1.62 3k4mB1 LYS 480 HD3 0.05 0.15 0.03 -0.04 1.68 1.87 3k4mB1 LYS 480 HE2 0.05 0.00 -0.13 -0.04 2.99 2.87 3k4mB1 LYS 480 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 3k4mB1 GLU 481 H -0.23 0.16 0.18 -0.55 8.60 8.17 3k4mB1 GLU 481 HA -1.26 0.06 0.41 -0.75 4.29 2.75 3k4mB1 GLU 481 HB2 -0.45 0.04 0.13 -0.04 2.09 1.77 3k4mB1 GLU 481 HB3 -0.20 -0.07 0.11 -0.04 1.99 1.79 3k4mB1 GLU 481 HG2 -0.28 0.06 0.06 -0.04 2.34 2.14 3k4mB1 GLU 481 HG3 -0.10 0.01 0.00 -0.04 2.34 2.22 3k4mB1 GLU 482 H -0.14 -0.01 -0.16 -0.55 8.60 7.75 3k4mB1 GLU 482 HA -0.07 0.14 0.43 -0.75 4.29 4.03 3k4mB1 GLU 482 HB2 -0.05 0.03 0.09 -0.04 2.09 2.12 3k4mB1 GLU 482 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.92 3k4mB1 GLU 482 HG2 -0.10 0.07 -0.11 -0.04 2.34 2.16 3k4mB1 GLU 482 HG3 -0.07 -0.01 -0.04 -0.04 2.34 2.18 3k4mB1 ASN 483 H -0.09 0.21 -0.39 -0.55 8.53 7.71 3k4mB1 ASN 483 HA 0.00 0.19 0.82 -0.75 4.76 5.02 3k4mB1 ASN 483 HB2 0.00 0.06 0.24 -0.04 2.88 3.14 3k4mB1 ASN 483 HB3 0.18 0.06 0.06 -0.04 2.79 3.05 3k4mB1 ASN 483 HD21 -0.46 0.20 0.17 -0.04 7.03 6.90 3k4mB1 ASN 483 HD22 -0.13 0.08 0.13 -0.04 7.74 7.78 3k4mB1 LYS 484 H 0.15 0.71 0.43 -0.55 8.42 9.16 3k4mB1 LYS 484 HA 0.15 0.33 1.15 -0.75 4.32 5.20 3k4mB1 LYS 484 HB2 0.33 -0.16 0.10 -0.04 1.87 2.11 3k4mB1 LYS 484 HB3 0.27 0.12 -0.03 -0.04 1.79 2.11 3k4mB1 LYS 484 HG2 0.05 0.11 -0.17 -0.04 1.46 1.40 3k4mB1 LYS 484 HG3 0.06 0.15 -0.12 -0.04 1.46 1.52 3k4mB1 LYS 484 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 3k4mB1 LYS 484 HD3 0.03 0.05 -0.03 -0.04 1.68 1.69 3k4mB1 LYS 484 HE2 -0.04 -0.06 0.00 -0.04 2.99 2.85 3k4mB1 LYS 484 HE3 -0.06 -0.11 -0.03 -0.04 2.99 2.75 3k4mB1 LEU 485 H 0.15 0.64 0.33 -0.55 8.37 8.95 3k4mB1 LEU 485 HA -0.19 0.09 0.82 -0.75 4.35 4.32 3k4mB1 LEU 485 HB2 0.10 -0.10 0.09 -0.04 1.64 1.70 3k4mB1 LEU 485 HB3 0.08 0.02 0.27 -0.04 1.64 1.96 3k4mB1 LEU 485 HG -0.38 0.06 -0.30 -0.04 1.64 0.98 3k4mB1 LEU 485 HD13 -0.93 0.02 -0.08 -0.04 0.93 -0.11 3k4mB1 LEU 485 HD23 0.09 -0.03 0.02 -0.04 0.89 0.92 3k4mB1 TRP 486 H -0.65 0.64 0.22 -0.55 7.97 7.63 3k4mB1 TRP 486 HA -0.19 0.24 0.82 -0.75 4.62 4.73 3k4mB1 TRP 486 HB2 -0.03 0.07 0.11 -0.04 3.23 3.34 3k4mB1 TRP 486 HB3 -0.04 0.09 -0.03 -0.04 3.23 3.21 3k4mB1 TRP 486 HD1 -0.05 -0.02 -0.17 -0.04 7.22 6.94 3k4mB1 TRP 486 HE1 -0.03 -0.02 -0.14 -0.04 10.20 9.98 3k4mB1 TRP 486 HE3 -0.03 0.15 -0.60 -0.04 7.59 7.07 3k4mB1 TRP 486 HZ2 -0.02 0.05 -0.05 -0.04 7.44 7.37 3k4mB1 TRP 486 HZ3 -0.01 -0.19 -0.25 -0.04 7.13 6.64 3k4mB1 TRP 486 HH2 -0.02 -0.05 -0.04 -0.04 7.19 7.04 3k4mB1 PHE 487 H 0.48 0.30 0.12 -0.55 8.34 8.69 3k4mB1 PHE 487 HA -0.10 0.29 0.83 -0.75 4.62 4.88 3k4mB1 PHE 487 HB2 0.10 0.00 -0.03 -0.04 3.15 3.18 3k4mB1 PHE 487 HB3 0.03 0.03 -0.28 -0.04 3.06 2.80 3k4mB1 PHE 487 HD2 0.02 0.13 -0.31 -0.04 7.28 7.09 3k4mB1 PHE 487 HE2 -0.03 -0.00 -0.18 -0.04 7.38 7.12 3k4mB1 PHE 487 HZ -0.06 0.02 -0.06 -0.04 7.32 7.18 3k4mB1 SER 488 H 0.05 0.55 0.12 -0.55 8.46 8.63 3k4mB1 SER 488 HA 0.43 0.01 0.38 -0.75 4.49 4.56 3k4mB1 SER 488 HB2 0.05 0.06 0.09 -0.04 3.95 4.10 3k4mB1 SER 488 HB3 0.04 0.11 0.20 -0.04 3.93 4.25 3k4mB1 ASP 489 H 0.17 0.08 0.19 -0.55 8.40 8.30 3k4mB1 ASP 489 HA 0.10 0.25 0.52 -0.75 4.63 4.75 3k4mB1 ASP 489 HB2 0.06 0.06 0.07 -0.04 2.71 2.86 3k4mB1 ASP 489 HB3 0.10 0.05 -0.13 -0.04 2.70 2.68 3k4mB1 LYS 490 H 0.10 -0.17 -0.17 -0.55 8.42 7.62 3k4mB1 LYS 490 HA 0.05 0.27 0.89 -0.75 4.32 4.77 3k4mB1 LYS 490 HB2 0.07 -0.11 0.04 -0.04 1.87 1.84 3k4mB1 LYS 490 HB3 0.05 0.01 -0.05 -0.04 1.79 1.76 3k4mB1 LYS 490 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.41 3k4mB1 LYS 490 HG3 0.04 0.04 0.02 -0.04 1.46 1.52 3k4mB1 LYS 490 HD2 0.05 -0.10 -0.37 -0.04 1.69 1.22 3k4mB1 LYS 490 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.58 3k4mB1 LYS 490 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 3k4mB1 LYS 490 HE3 0.03 0.11 0.03 -0.04 2.99 3.11 3k4mB1 ILE 491 H 0.06 -0.10 0.06 -0.55 8.25 7.72 3k4mB1 ILE 491 HA 0.04 0.10 0.42 -0.75 4.18 3.98 3k4mB1 ILE 491 HB 0.02 -0.05 0.11 -0.04 1.89 1.92 3k4mB1 ILE 491 HG12 0.05 -0.10 0.07 -0.04 1.49 1.47 3k4mB1 ILE 491 HG13 0.03 -0.04 0.05 -0.04 1.21 1.21 3k4mB1 ILE 491 HG23 0.01 0.03 -0.01 -0.04 0.93 0.92 3k4mB1 ILE 491 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 3k4mB1 THR 492 H 0.03 0.15 0.18 -0.55 8.28 8.09 3k4mB1 THR 492 HA 0.05 0.21 0.87 -0.75 4.39 4.77 3k4mB1 THR 492 HB 0.05 -0.07 -0.20 -0.04 4.32 4.05 3k4mB1 THR 492 HG23 0.04 0.03 -0.45 -0.04 1.22 0.79 3k4mB1 ASP 493 H 0.07 0.71 0.12 -0.55 8.40 8.75 3k4mB1 ASP 493 HA 0.05 0.20 0.54 -0.75 4.63 4.66 3k4mB1 ASP 493 HB2 0.12 -0.02 0.15 -0.04 2.71 2.91 3k4mB1 ASP 493 HB3 0.10 0.12 -0.02 -0.04 2.70 2.86 3k4mB1 ALA 494 H 0.09 0.19 0.15 -0.55 8.40 8.28 3k4mB1 ALA 494 HA -0.07 0.13 0.24 -0.75 4.34 3.89 3k4mB1 ALA 494 HB3 -0.11 0.02 0.09 -0.04 1.41 1.38 3k4mB1 TYR 495 H 0.18 -0.02 -0.45 -0.55 8.29 7.45 3k4mB1 TYR 495 HA 0.03 0.25 0.76 -0.75 4.56 4.84 3k4mB1 TYR 495 HB2 -0.00 -0.05 -0.00 -0.04 3.06 2.96 3k4mB1 TYR 495 HB3 0.02 0.05 0.11 -0.04 2.98 3.11 3k4mB1 TYR 495 HD2 -0.00 -0.02 -0.04 -0.04 7.15 7.04 3k4mB1 TYR 495 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 3k4mB1 ASN 496 H 0.04 0.38 -0.50 -0.55 8.53 7.90 3k4mB1 ASN 496 HA 0.04 0.12 0.16 -0.75 4.76 4.33 3k4mB1 ASN 496 HB2 0.06 -0.01 -0.35 -0.04 2.88 2.54 3k4mB1 ASN 496 HB3 0.03 0.02 0.20 -0.04 2.79 3.00 3k4mB1 ASN 496 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 3k4mB1 ASN 496 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 3k4mB1 MET 497 H 0.10 -0.16 -0.42 -0.55 8.47 7.44 3k4mB1 MET 497 HA 0.04 0.29 0.82 -0.75 4.52 4.92 3k4mB1 MET 497 HB2 0.09 -0.17 -0.07 -0.04 2.15 1.96 3k4mB1 MET 497 HB3 0.02 0.11 0.04 -0.04 2.03 2.16 3k4mB1 MET 497 HG2 0.09 0.20 -0.36 -0.04 2.63 2.52 3k4mB1 MET 497 HG3 0.03 -0.10 -0.10 -0.04 2.56 2.35 3k4mB1 MET 497 HE3 -0.02 0.06 0.04 -0.04 2.10 2.14 3k4mB1 PRO 498 HA 0.09 0.22 0.49 -0.51 4.44 4.73 3k4mB1 PRO 498 HB2 0.15 -0.09 -0.07 -0.04 2.28 2.23 3k4mB1 PRO 498 HB3 0.15 0.31 -0.01 -0.04 2.02 2.43 3k4mB1 PRO 498 HG2 -0.01 0.05 0.01 -0.04 2.03 2.05 3k4mB1 PRO 498 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 3k4mB1 PRO 498 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 3k4mB1 PRO 498 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 3k4mB1 GLN 499 H 0.09 0.41 0.18 -0.55 8.47 8.60 3k4mB1 GLN 499 HA 0.07 0.08 0.30 -0.75 4.36 4.06 3k4mB1 GLN 499 HB2 0.02 -0.02 -0.34 -0.04 2.15 1.77 3k4mB1 GLN 499 HB3 -0.01 -0.14 0.04 -0.04 2.02 1.87 3k4mB1 GLN 499 HG2 -0.06 -0.14 -0.11 -0.04 2.40 2.05 3k4mB1 GLN 499 HG3 -0.15 0.15 -0.36 -0.04 2.39 1.99 3k4mB1 GLN 499 HE21 -0.05 0.21 0.18 -0.04 6.97 7.28 3k4mB1 GLN 499 HE22 -0.15 0.36 0.12 -0.04 7.69 7.99 3k4mB1 PRO 500 HA -0.88 0.20 0.57 -0.51 4.44 3.81 3k4mB1 PRO 500 HB2 -0.51 -0.03 -0.18 -0.04 2.28 1.52 3k4mB1 PRO 500 HB3 -0.35 -0.02 0.01 -0.04 2.02 1.62 3k4mB1 PRO 500 HG2 -0.09 0.21 0.10 -0.04 2.03 2.22 3k4mB1 PRO 500 HG3 0.03 -0.08 0.03 -0.04 2.03 1.97 3k4mB1 PRO 500 HD2 0.07 0.02 0.22 -0.04 3.68 3.95 3k4mB1 PRO 500 HD3 0.27 0.28 0.19 -0.04 3.65 4.35 3k4mB1 THR 501 H -1.04 0.65 0.29 -0.55 8.28 7.63 3k4mB1 THR 501 HA -0.59 0.04 0.70 -0.75 4.39 3.79 3k4mB1 THR 501 HB -1.97 0.05 -0.07 -0.04 4.32 2.29 3k4mB1 THR 501 HG23 -0.89 -0.01 -0.27 -0.04 1.22 0.01 3k4mB1 PHE 502 H -0.25 0.10 0.12 -0.55 8.34 7.76 3k4mB1 PHE 502 HA -0.20 0.27 1.01 -0.75 4.62 4.94 3k4mB1 PHE 502 HB2 -0.11 -0.13 0.19 -0.04 3.15 3.06 3k4mB1 PHE 502 HB3 -0.05 0.08 0.01 -0.04 3.06 3.07 3k4mB1 PHE 502 HD2 -0.13 0.10 0.00 -0.04 7.28 7.22 3k4mB1 PHE 502 HE2 -0.12 0.01 -0.06 -0.04 7.38 7.17 3k4mB1 PHE 502 HZ -0.11 -0.08 -0.07 -0.04 7.32 7.02 3k4mB1 ASP 503 H 0.20 0.84 0.32 -0.55 8.40 9.21 3k4mB1 ASP 503 HA 0.15 0.19 0.72 -0.75 4.63 4.95 3k4mB1 ASP 503 HB2 0.41 -0.01 0.09 -0.04 2.71 3.17 3k4mB1 ASP 503 HB3 0.25 -0.00 0.35 -0.04 2.70 3.25 3k4mB1 PHE 504 H 0.16 0.68 0.05 -0.55 8.34 8.68 3k4mB1 PHE 504 HA -0.05 0.16 0.97 -0.75 4.62 4.94 3k4mB1 PHE 504 HB2 -0.08 -0.01 -0.33 -0.04 3.15 2.69 3k4mB1 PHE 504 HB3 -0.17 -0.00 -0.35 -0.04 3.06 2.49 3k4mB1 PHE 504 HD2 -0.26 0.04 -0.36 -0.04 7.28 6.66 3k4mB1 PHE 504 HE2 -1.12 0.05 -0.18 -0.04 7.38 6.08 3k4mB1 PHE 504 HZ -0.47 0.04 -0.09 -0.04 7.32 6.76 3k4mB1 ARG 505 H -0.73 0.29 0.11 -0.55 8.46 7.58 3k4mB1 ARG 505 HA -0.34 0.09 0.30 -0.75 4.34 3.64 3k4mB1 ARG 505 HB2 -0.22 -0.05 -0.02 -0.04 1.90 1.57 3k4mB1 ARG 505 HB3 -0.17 0.07 -0.05 -0.04 1.80 1.62 3k4mB1 ARG 505 HG2 -0.08 0.23 0.08 -0.04 1.67 1.85 3k4mB1 ARG 505 HG3 -0.07 -0.05 -0.02 -0.04 1.67 1.48 3k4mB1 ARG 505 HD2 -0.04 -0.06 0.07 -0.04 3.22 3.15 3k4mB1 ARG 505 HD3 -0.03 -0.05 0.15 -0.04 3.22 3.25 3k4mB1 PHE 506 H -0.24 0.11 0.03 -0.55 8.34 7.69 3k4mB1 PHE 506 HA -0.18 0.14 0.61 -0.75 4.62 4.44 3k4mB1 PHE 506 HB2 -0.05 -0.05 0.10 -0.04 3.15 3.11 3k4mB1 PHE 506 HB3 -0.01 0.04 -0.04 -0.04 3.06 3.01 3k4mB1 PHE 506 HD2 0.10 0.03 0.02 -0.04 7.28 7.39 3k4mB1 PHE 506 HE2 0.13 0.13 -0.19 -0.04 7.38 7.41 3k4mB1 PHE 506 HZ 0.07 -0.05 -0.15 -0.04 7.32 7.14 3k4mB1 PRO 507 HA -0.07 -0.00 0.33 -0.51 4.44 4.19 3k4mB1 PRO 507 HB2 0.02 -0.06 0.04 -0.04 2.28 2.24 3k4mB1 PRO 507 HB3 -0.02 0.01 0.11 -0.04 2.02 2.07 3k4mB1 PRO 507 HG2 0.03 0.09 0.16 -0.04 2.03 2.27 3k4mB1 PRO 507 HG3 -0.09 0.11 0.15 -0.04 2.03 2.16 3k4mB1 PRO 507 HD2 0.13 -0.04 0.23 -0.04 3.68 3.96 3k4mB1 PRO 507 HD3 -0.16 0.26 0.38 -0.04 3.65 4.09 3k4mB1 ALA 508 H -0.02 0.10 0.17 -0.55 8.40 8.10 3k4mB1 ALA 508 HA 0.01 0.08 0.54 -0.75 4.34 4.22 3k4mB1 ALA 508 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 3k4mB1 GLY 509 H 0.02 0.13 0.17 -0.55 8.43 8.20 3k4mB1 GLY 509 HA2 0.03 0.07 0.36 -0.51 4.01 3.96 3k4mB1 GLY 509 HA3 0.03 0.21 0.89 -0.51 4.01 4.64 3k4mB1 ARG 510 H 0.05 0.24 0.17 -0.55 8.46 8.36 3k4mB1 ARG 510 HA 0.06 0.03 0.27 -0.75 4.34 3.95 3k4mB1 ARG 510 HB2 0.06 0.01 0.18 -0.04 1.90 2.10 3k4mB1 ARG 510 HB3 0.07 0.05 0.09 -0.04 1.80 1.97 3k4mB1 ARG 510 HG2 0.09 0.01 -0.01 -0.04 1.67 1.72 3k4mB1 ARG 510 HG3 0.06 -0.00 0.06 -0.04 1.67 1.75 3k4mB1 ARG 510 HD2 0.07 0.04 0.01 -0.04 3.22 3.29 3k4mB1 ARG 510 HD3 0.06 -0.01 0.03 -0.04 3.22 3.26 3k4mB1 THR 511 H 0.07 0.15 -0.34 -0.55 8.28 7.61 3k4mB1 THR 511 HA 0.11 0.12 0.25 -0.75 4.39 4.12 3k4mB1 THR 511 HB 0.09 0.37 0.07 -0.04 4.32 4.81 3k4mB1 THR 511 HG23 0.18 0.03 -0.06 -0.04 1.22 1.32 3k4mB1 SER 512 H 0.05 0.25 -0.29 -0.55 8.46 7.92 3k4mB1 SER 512 HA -0.01 0.07 0.46 -0.75 4.49 4.26 3k4mB1 SER 512 HB2 0.02 -0.06 0.16 -0.04 3.95 4.02 3k4mB1 SER 512 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 3k4mB1 LYS 513 H 0.04 0.46 0.03 -0.55 8.42 8.40 3k4mB1 LYS 513 HA 0.04 0.01 0.52 -0.75 4.32 4.14 3k4mB1 LYS 513 HB2 0.05 -0.03 0.08 -0.04 1.87 1.92 3k4mB1 LYS 513 HB3 0.07 0.07 0.11 -0.04 1.79 2.00 3k4mB1 LYS 513 HG2 0.10 0.04 -0.22 -0.04 1.46 1.33 3k4mB1 LYS 513 HG3 0.06 -0.03 0.01 -0.04 1.46 1.46 3k4mB1 LYS 513 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 3k4mB1 LYS 513 HD3 0.06 0.02 -0.02 -0.04 1.68 1.69 3k4mB1 LYS 513 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3k4mB1 LYS 513 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 3k4mB1 GLU 514 H 0.12 0.76 -0.01 -0.55 8.60 8.92 3k4mB1 GLU 514 HA 0.30 -0.02 0.37 -0.75 4.29 4.18 3k4mB1 GLU 514 HB2 0.18 0.16 0.08 -0.04 2.09 2.48 3k4mB1 GLU 514 HB3 0.36 -0.00 -0.02 -0.04 1.99 2.29 3k4mB1 GLU 514 HG2 0.24 -0.03 0.03 -0.04 2.34 2.54 3k4mB1 GLU 514 HG3 0.15 0.01 0.10 -0.04 2.34 2.55 3k4mB1 ALA 515 H 0.07 0.34 -0.43 -0.55 8.40 7.83 3k4mB1 ALA 515 HA 0.06 -0.02 0.36 -0.75 4.34 3.99 3k4mB1 ALA 515 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 3k4mB1 GLU 516 H 0.03 0.55 -0.07 -0.55 8.60 8.56 3k4mB1 GLU 516 HA 0.12 0.03 0.42 -0.75 4.29 4.10 3k4mB1 GLU 516 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 3k4mB1 GLU 516 HB3 0.01 0.10 0.21 -0.04 1.99 2.27 3k4mB1 GLU 516 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 3k4mB1 GLU 516 HG3 0.00 0.00 -0.28 -0.04 2.34 2.02 3k4mB1 ASP 517 H 0.02 0.65 0.06 -0.55 8.40 8.57 3k4mB1 ASP 517 HA -0.02 -0.02 0.49 -0.75 4.63 4.32 3k4mB1 ASP 517 HB2 0.19 0.09 0.06 -0.04 2.71 3.01 3k4mB1 ASP 517 HB3 0.30 -0.00 -0.04 -0.04 2.70 2.92 3k4mB1 MET 518 H -0.40 0.52 -0.50 -0.55 8.47 7.54 3k4mB1 MET 518 HA -2.19 0.01 0.28 -0.75 4.52 1.87 3k4mB1 MET 518 HB2 -0.71 0.11 -0.00 -0.04 2.15 1.51 3k4mB1 MET 518 HB3 -0.36 0.20 0.11 -0.04 2.03 1.94 3k4mB1 MET 518 HG2 -0.33 -0.04 -0.35 -0.04 2.63 1.87 3k4mB1 MET 518 HG3 -0.82 -0.03 -0.16 -0.04 2.56 1.50 3k4mB1 MET 518 HE3 -0.06 0.00 -0.16 -0.04 2.10 1.84 3k4mB1 MET 519 H -0.28 0.46 -0.12 -0.55 8.47 7.98 3k4mB1 MET 519 HA -0.44 -0.01 0.40 -0.75 4.52 3.72 3k4mB1 MET 519 HB2 -0.44 -0.01 0.08 -0.04 2.15 1.73 3k4mB1 MET 519 HB3 -0.11 0.21 0.21 -0.04 2.03 2.30 3k4mB1 MET 519 HG2 -0.07 -0.02 -0.06 -0.04 2.63 2.44 3k4mB1 MET 519 HG3 -0.16 0.00 -0.28 -0.04 2.56 2.08 3k4mB1 MET 519 HE3 -0.40 0.05 -0.31 -0.04 2.10 1.39 3k4mB1 THR 520 H -0.17 0.50 -0.19 -0.55 8.28 7.87 3k4mB1 THR 520 HA -0.11 -0.02 0.35 -0.75 4.39 3.85 3k4mB1 THR 520 HB -0.05 0.14 0.14 -0.04 4.32 4.50 3k4mB1 THR 520 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 3k4mB1 ASP 521 H -0.19 0.57 -0.18 -0.55 8.40 8.05 3k4mB1 ASP 521 HA 0.08 -0.03 0.40 -0.75 4.63 4.32 3k4mB1 ASP 521 HB2 0.18 0.09 0.11 -0.04 2.71 3.04 3k4mB1 ASP 521 HB3 -0.11 0.10 0.09 -0.04 2.70 2.74 3k4mB1 MET 522 H -0.45 0.61 -0.22 -0.55 8.47 7.86 3k4mB1 MET 522 HA -0.76 0.00 0.56 -0.75 4.52 3.57 3k4mB1 MET 522 HB2 -1.35 0.00 0.01 -0.04 2.15 0.77 3k4mB1 MET 522 HB3 -0.58 0.14 0.08 -0.04 2.03 1.63 3k4mB1 MET 522 HG2 -0.53 -0.01 -0.31 -0.04 2.63 1.74 3k4mB1 MET 522 HG3 -0.78 -0.04 -0.10 -0.04 2.56 1.60 3k4mB1 MET 522 HE3 -0.39 0.02 -0.24 -0.04 2.10 1.45 3k4mB1 CYS 523 H -0.25 0.54 -0.04 -0.55 8.50 8.20 3k4mB1 CYS 523 HA -0.04 0.01 0.52 -0.75 4.58 4.32 3k4mB1 CYS 523 HB2 -0.08 0.09 0.15 -0.04 2.97 3.09 3k4mB1 CYS 523 HB3 0.02 -0.05 -0.01 -0.04 2.97 2.88 3k4mB1 VAL 524 H -0.09 0.68 -0.09 -0.55 8.24 8.18 3k4mB1 VAL 524 HA -0.08 0.02 0.45 -0.75 4.13 3.76 3k4mB1 VAL 524 HB 0.04 0.06 0.13 -0.04 2.12 2.30 3k4mB1 VAL 524 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 3k4mB1 VAL 524 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 3k4mB1 MET 525 H -0.01 0.77 0.02 -0.55 8.47 8.69 3k4mB1 MET 525 HA 0.21 0.02 0.26 -0.75 4.52 4.25 3k4mB1 MET 525 HB2 0.34 0.03 0.09 -0.04 2.15 2.57 3k4mB1 MET 525 HB3 0.19 0.02 0.09 -0.04 2.03 2.28 3k4mB1 MET 525 HG2 0.58 -0.03 -0.20 -0.04 2.63 2.94 3k4mB1 MET 525 HG3 0.53 -0.00 -0.02 -0.04 2.56 3.02 3k4mB1 MET 525 HE3 0.18 0.01 -0.09 -0.04 2.10 2.16 3k4mB1 SER 526 H -0.55 0.60 -0.32 -0.55 8.46 7.65 3k4mB1 SER 526 HA -1.75 -0.03 0.24 -0.75 4.49 2.19 3k4mB1 SER 526 HB2 -1.57 -0.08 -0.08 -0.04 3.95 2.18 3k4mB1 SER 526 HB3 -1.56 0.04 0.03 -0.04 3.93 2.40 3k4mB1 ALA 527 H -0.36 0.45 -0.22 -0.55 8.40 7.73 3k4mB1 ALA 527 HA -0.33 0.12 0.50 -0.75 4.34 3.87 3k4mB1 ALA 527 HB3 -0.22 0.04 0.11 -0.04 1.41 1.30 3k4mB1 LYS 528 H -0.12 0.45 -0.57 -0.55 8.42 7.62 3k4mB1 LYS 528 HA -0.05 0.03 0.49 -0.75 4.32 4.04 3k4mB1 LYS 528 HB2 0.05 0.28 0.06 -0.04 1.87 2.22 3k4mB1 LYS 528 HB3 0.01 -0.08 -0.04 -0.04 1.79 1.65 3k4mB1 LYS 528 HG2 -0.06 -0.07 -0.01 -0.04 1.46 1.28 3k4mB1 LYS 528 HG3 -0.06 -0.01 -0.09 -0.04 1.46 1.26 3k4mB1 LYS 528 HD2 0.07 0.07 0.00 -0.04 1.69 1.80 3k4mB1 LYS 528 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.54 3k4mB1 LYS 528 HE2 -0.21 0.00 -0.04 -0.04 2.99 2.71 3k4mB1 LYS 528 HE3 -0.09 -0.04 -0.06 -0.04 2.99 2.76 3k4mB1 ILE 529 H 0.01 0.47 -0.10 -0.55 8.25 8.07 3k4mB1 ILE 529 HA 0.08 0.11 0.90 -0.75 4.18 4.53 3k4mB1 ILE 529 HB 0.41 0.15 0.06 -0.04 1.89 2.46 3k4mB1 ILE 529 HG12 0.46 0.07 -0.08 -0.04 1.49 1.90 3k4mB1 ILE 529 HG13 0.40 -0.04 -0.05 -0.04 1.21 1.48 3k4mB1 ILE 529 HG23 0.20 -0.03 -0.12 -0.04 0.93 0.94 3k4mB1 ILE 529 HD13 0.11 0.02 -0.11 -0.04 0.88 0.86 3k4mB1 GLY 530 H -0.08 0.41 -0.04 -0.55 8.43 8.17 3k4mB1 GLY 530 HA2 -0.05 -0.09 0.48 -0.51 4.01 3.84 3k4mB1 GLY 530 HA3 -0.01 0.17 0.13 -0.51 4.01 3.79 3k4mB1 GLY 531 H -0.10 0.13 0.16 -0.55 8.43 8.07 3k4mB1 GLY 531 HA2 -0.42 0.10 0.67 -0.51 4.01 3.84 3k4mB1 GLY 531 HA3 -0.18 -0.01 0.36 -0.51 4.01 3.67 3k4mB1 PHE 532 H -0.43 0.03 0.15 -0.55 8.34 7.54 3k4mB1 PHE 532 HA -0.11 0.32 0.48 -0.75 4.62 4.55 3k4mB1 PHE 532 HB2 -0.08 -0.10 0.03 -0.04 3.15 2.96 3k4mB1 PHE 532 HB3 -0.10 0.06 0.01 -0.04 3.06 2.98 3k4mB1 PHE 532 HD2 -0.17 0.04 0.00 -0.04 7.28 7.11 3k4mB1 PHE 532 HE2 -0.25 0.00 -0.01 -0.04 7.38 7.08 3k4mB1 PHE 532 HZ -0.22 -0.03 0.06 -0.04 7.32 7.09 3k4mB1 LEU 533 H 0.10 0.62 0.19 -0.55 8.37 8.73 3k4mB1 LEU 533 HA 0.05 0.13 0.60 -0.75 4.35 4.37 3k4mB1 LEU 533 HB2 0.06 0.05 -0.25 -0.04 1.64 1.45 3k4mB1 LEU 533 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 3k4mB1 LEU 533 HG 0.09 0.13 -0.35 -0.04 1.64 1.47 3k4mB1 LEU 533 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 3k4mB1 LEU 533 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.88 3k4mB1 PRO 534 HA 0.04 -0.02 0.42 -0.51 4.44 4.36 3k4mB1 PRO 534 HB2 0.04 0.02 0.01 -0.04 2.28 2.30 3k4mB1 PRO 534 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 3k4mB1 PRO 534 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 3k4mB1 PRO 534 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 3k4mB1 PRO 534 HD2 0.03 0.08 0.15 -0.04 3.68 3.91 3k4mB1 PRO 534 HD3 0.04 0.32 0.20 -0.04 3.65 4.17 3k4mB1 GLY 535 H 0.03 0.11 0.15 -0.55 8.43 8.18 3k4mB1 GLY 535 HA2 0.06 0.00 0.38 -0.51 4.01 3.94 3k4mB1 GLY 535 HA3 0.10 0.07 0.54 -0.51 4.01 4.22 3k4mB1 SER 536 H 0.04 0.63 -0.34 -0.55 8.46 8.25 3k4mB1 SER 536 HA 0.11 0.18 0.51 -0.75 4.49 4.54 3k4mB1 SER 536 HB2 -0.00 0.06 0.11 -0.04 3.95 4.08 3k4mB1 SER 536 HB3 -0.11 -0.09 0.12 -0.04 3.93 3.80 3k4mB1 LEU 537 H -0.06 0.02 -0.13 -0.55 8.37 7.66 3k4mB1 LEU 537 HA -0.40 0.12 0.51 -0.75 4.35 3.83 3k4mB1 LEU 537 HB2 -0.12 -0.02 0.03 -0.04 1.64 1.49 3k4mB1 LEU 537 HB3 -0.25 0.10 0.02 -0.04 1.64 1.47 3k4mB1 LEU 537 HG -0.04 -0.21 0.03 -0.04 1.64 1.38 3k4mB1 LEU 537 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 3k4mB1 LEU 537 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 3k4mB1 PRO 538 HA -0.38 0.25 0.46 -0.51 4.44 4.26 3k4mB1 PRO 538 HB2 -0.37 -0.01 -0.03 -0.04 2.28 1.83 3k4mB1 PRO 538 HB3 -0.56 0.02 0.05 -0.04 2.02 1.49 3k4mB1 PRO 538 HG2 -0.44 -0.00 0.12 -0.04 2.03 1.67 3k4mB1 PRO 538 HG3 -0.83 0.03 0.08 -0.04 2.03 1.27 3k4mB1 PRO 538 HD2 -0.93 0.01 0.22 -0.04 3.68 2.95 3k4mB1 PRO 538 HD3 -1.97 0.15 0.23 -0.04 3.65 2.01 3k4mB1 GLN 539 H -0.22 0.46 0.40 -0.55 8.47 8.57 3k4mB1 GLN 539 HA -0.08 0.05 0.86 -0.75 4.36 4.44 3k4mB1 GLN 539 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 3k4mB1 GLN 539 HB3 -0.05 0.07 -0.27 -0.04 2.02 1.73 3k4mB1 GLN 539 HG2 0.02 0.22 0.12 -0.04 2.40 2.72 3k4mB1 GLN 539 HG3 0.06 -0.07 -0.27 -0.04 2.39 2.07 3k4mB1 GLN 539 HE21 0.08 -0.11 -0.09 -0.04 6.97 6.81 3k4mB1 GLN 539 HE22 -0.01 0.67 -0.05 -0.04 7.69 8.26 3k4mB1 PHE 540 H 0.18 0.11 0.20 -0.55 8.34 8.27 3k4mB1 PHE 540 HA -0.07 0.21 1.02 -0.75 4.62 5.03 3k4mB1 PHE 540 HB2 -0.06 -0.04 0.17 -0.04 3.15 3.18 3k4mB1 PHE 540 HB3 -0.06 0.09 0.06 -0.04 3.06 3.10 3k4mB1 PHE 540 HD2 -0.13 -0.02 0.04 -0.04 7.28 7.13 3k4mB1 PHE 540 HE2 -0.15 -0.03 -0.04 -0.04 7.38 7.12 3k4mB1 PHE 540 HZ -0.15 0.12 -0.23 -0.04 7.32 7.02 3k4mB1 MET 541 H 0.05 0.56 0.33 -0.55 8.47 8.86 3k4mB1 MET 541 HA 0.02 0.12 0.60 -0.75 4.52 4.51 3k4mB1 MET 541 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 3k4mB1 MET 541 HB3 -0.04 -0.04 0.03 -0.04 2.03 1.95 3k4mB1 MET 541 HG2 -0.02 0.05 -0.17 -0.04 2.63 2.45 3k4mB1 MET 541 HG3 -0.09 -0.01 -0.12 -0.04 2.56 2.30 3k4mB1 MET 541 HE3 -0.15 -0.01 -0.04 -0.04 2.10 1.86 3k4mB1 GLU 542 H -0.00 0.11 0.12 -0.55 8.60 8.29 3k4mB1 GLU 542 HA 0.03 0.13 0.36 -0.75 4.29 4.05 3k4mB1 GLU 542 HB2 -0.03 -0.07 0.03 -0.04 2.09 1.98 3k4mB1 GLU 542 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 3k4mB1 GLU 542 HG2 -0.02 -0.04 0.13 -0.04 2.34 2.37 3k4mB1 GLU 542 HG3 -0.03 0.05 0.03 -0.04 2.34 2.34 3k4mB1 PRO 543 HA 0.13 0.07 0.42 -0.51 4.44 4.56 3k4mB1 PRO 543 HB2 -0.07 -0.01 0.19 -0.04 2.28 2.35 3k4mB1 PRO 543 HB3 0.07 0.07 0.10 -0.04 2.02 2.23 3k4mB1 PRO 543 HG2 0.09 0.12 0.13 -0.04 2.03 2.33 3k4mB1 PRO 543 HG3 0.24 0.08 0.12 -0.04 2.03 2.43 3k4mB1 PRO 543 HD2 0.01 0.01 0.22 -0.04 3.68 3.87 3k4mB1 PRO 543 HD3 0.06 0.17 0.24 -0.04 3.65 4.07 3k4mB1 GLY 544 H -0.00 0.24 0.16 -0.55 8.43 8.28 3k4mB1 GLY 544 HA2 -0.12 -0.03 0.31 -0.51 4.01 3.66 3k4mB1 GLY 544 HA3 -0.21 0.11 0.43 -0.51 4.01 3.83 3k4mB1 LEU 545 H -0.04 0.55 -0.45 -0.55 8.37 7.89 3k4mB1 LEU 545 HA -0.05 0.31 0.34 -0.75 4.35 4.20 3k4mB1 LEU 545 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.59 3k4mB1 LEU 545 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.45 3k4mB1 LEU 545 HG -0.08 0.02 -0.10 -0.04 1.64 1.44 3k4mB1 LEU 545 HD13 -0.07 0.02 0.03 -0.04 0.93 0.87 3k4mB1 LEU 545 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.69 3k4mB1 VAL 546 H -0.02 0.04 -0.34 -0.55 8.24 7.37 3k4mB1 VAL 546 HA -0.06 0.10 0.34 -0.75 4.13 3.76 3k4mB1 VAL 546 HB 0.00 0.04 -0.03 -0.04 2.12 2.09 3k4mB1 VAL 546 HG13 0.05 -0.12 -0.14 -0.04 0.97 0.72 3k4mB1 VAL 546 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 3k4mB1 LEU 547 H -0.02 0.49 -0.46 -0.55 8.37 7.82 3k4mB1 LEU 547 HA 0.04 -0.04 0.34 -0.75 4.35 3.94 3k4mB1 LEU 547 HB2 0.08 0.12 0.04 -0.04 1.64 1.83 3k4mB1 LEU 547 HB3 0.10 -0.14 0.23 -0.04 1.64 1.80 3k4mB1 LEU 547 HG 0.01 0.38 -0.18 -0.04 1.64 1.81 3k4mB1 LEU 547 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 3k4mB1 LEU 547 HD23 0.02 0.06 0.14 -0.04 0.89 1.07 3k4mB1 HIS 548 H 0.13 0.03 -0.25 -0.55 8.41 7.78 3k4mB1 HIS 548 HA 0.17 0.15 0.79 -0.75 4.63 4.99 3k4mB1 HIS 548 HB2 0.19 -0.09 -0.03 -0.04 3.26 3.29 3k4mB1 HIS 548 HB3 0.28 0.05 0.14 -0.04 3.20 3.63 3k4mB1 HIS 548 HD2 0.18 0.13 -0.04 -0.04 6.97 7.20 3k4mB1 HIS 548 HE1 -0.12 -0.01 -0.10 -0.04 7.75 7.47 3k4mB1 LEU 549 H 0.12 0.01 -0.09 -0.55 8.37 7.87 3k4mB1 LEU 549 HA 0.05 0.36 0.66 -0.75 4.35 4.67 3k4mB1 LEU 549 HB2 0.01 -0.05 0.12 -0.04 1.64 1.67 3k4mB1 LEU 549 HB3 0.08 -0.18 0.06 -0.04 1.64 1.57 3k4mB1 LEU 549 HG 0.09 -0.03 -0.23 -0.04 1.64 1.42 3k4mB1 LEU 549 HD13 -0.02 0.09 -0.05 -0.04 0.93 0.91 3k4mB1 LEU 549 HD23 0.14 -0.04 -0.10 -0.04 0.89 0.86 3k4mB1 GLY 550 H 0.13 0.55 0.36 -0.55 8.43 8.93 3k4mB1 GLY 550 HA2 0.12 0.02 0.50 -0.51 4.01 4.13 3k4mB1 GLY 550 HA3 0.32 0.11 0.41 -0.51 4.01 4.34 3k4mB1 GLY 551 H 0.06 0.19 0.23 -0.55 8.43 8.37 3k4mB1 GLY 551 HA2 0.04 0.04 0.21 -0.51 4.01 3.79 3k4mB1 GLY 551 HA3 0.12 0.17 0.33 -0.51 4.01 4.12 3k4mB1 THR 552 H -0.02 -0.12 -0.36 -0.55 8.28 7.24 3k4mB1 THR 552 HA 0.13 0.19 0.58 -0.75 4.39 4.53 3k4mB1 THR 552 HB 0.16 0.01 0.08 -0.04 4.32 4.53 3k4mB1 THR 552 HG23 0.12 0.02 -0.06 -0.04 1.22 1.26 3k4mB1 HIS 553 H -0.24 0.40 -0.40 -0.55 8.41 7.63 3k4mB1 HIS 553 HA 0.07 0.13 0.50 -0.75 4.63 4.57 3k4mB1 HIS 553 HB2 -0.02 0.02 -0.04 -0.04 3.26 3.18 3k4mB1 HIS 553 HB3 0.02 0.08 -0.18 -0.04 3.20 3.08 3k4mB1 HIS 553 HD2 0.03 0.06 -0.25 -0.04 6.97 6.76 3k4mB1 HIS 553 HE1 0.02 -0.04 -0.45 -0.04 7.75 7.23 3k4mB1 ARG 554 H 0.10 0.29 -0.14 -0.55 8.46 8.16 3k4mB1 ARG 554 HA 0.02 0.00 -0.01 -0.75 4.34 3.60 3k4mB1 ARG 554 HB2 0.04 -0.02 -0.06 -0.04 1.90 1.82 3k4mB1 ARG 554 HB3 0.07 0.15 0.08 -0.04 1.80 2.06 3k4mB1 ARG 554 HG2 0.06 -0.30 0.10 -0.04 1.67 1.50 3k4mB1 ARG 554 HG3 0.00 0.05 -0.13 -0.04 1.67 1.55 3k4mB1 ARG 554 HD2 0.12 0.23 0.10 -0.04 3.22 3.63 3k4mB1 ARG 554 HD3 -0.13 0.28 0.14 -0.04 3.22 3.46 3k4mB1 MET 555 H 0.03 0.54 0.20 -0.55 8.47 8.68 3k4mB1 MET 555 HA 0.00 0.20 0.81 -0.75 4.52 4.79 3k4mB1 MET 555 HB2 -0.02 -0.06 0.05 -0.04 2.15 2.08 3k4mB1 MET 555 HB3 -0.00 0.13 0.18 -0.04 2.03 2.30 3k4mB1 MET 555 HG2 -0.13 -0.06 -0.35 -0.04 2.63 2.06 3k4mB1 MET 555 HG3 -0.11 -0.02 -0.25 -0.04 2.56 2.14 3k4mB1 MET 555 HE3 -0.05 0.02 -0.05 -0.04 2.10 1.97 3k4mB1 GLY 556 H -0.01 0.58 0.26 -0.55 8.43 8.72 3k4mB1 GLY 556 HA2 -0.16 0.02 0.28 -0.51 4.01 3.64 3k4mB1 GLY 556 HA3 0.04 0.10 0.31 -0.51 4.01 3.94 3k4mB1 PHE 557 H 0.01 0.15 0.09 -0.55 8.34 8.03 3k4mB1 PHE 557 HA 0.11 0.05 0.59 -0.75 4.62 4.61 3k4mB1 PHE 557 HB2 0.05 -0.02 0.11 -0.04 3.15 3.25 3k4mB1 PHE 557 HB3 0.05 0.02 0.02 -0.04 3.06 3.11 3k4mB1 PHE 557 HD2 0.04 0.02 0.01 -0.04 7.28 7.31 3k4mB1 PHE 557 HE2 0.03 0.06 -0.16 -0.04 7.38 7.27 3k4mB1 PHE 557 HZ 0.05 -0.17 -0.71 -0.04 7.32 6.44 3k4mB1 ASP 558 H 0.18 0.14 -0.12 -0.55 8.40 8.05 3k4mB1 ASP 558 HA -0.06 0.23 0.87 -0.75 4.63 4.91 3k4mB1 ASP 558 HB2 0.07 0.07 -0.19 -0.04 2.71 2.61 3k4mB1 ASP 558 HB3 0.02 -0.08 0.02 -0.04 2.70 2.63 3k4mB1 GLU 559 H -0.79 0.21 0.06 -0.55 8.60 7.53 3k4mB1 GLU 559 HA -0.34 0.14 0.05 -0.75 4.29 3.39 3k4mB1 GLU 559 HB2 -1.66 0.03 0.04 -0.04 2.09 0.46 3k4mB1 GLU 559 HB3 -0.55 -0.06 0.13 -0.04 1.99 1.46 3k4mB1 GLU 559 HG2 -0.11 -0.02 -0.28 -0.04 2.34 1.89 3k4mB1 GLU 559 HG3 -0.03 0.33 0.10 -0.04 2.34 2.70 3k4mB1 LYS 560 H -0.16 0.03 -0.09 -0.55 8.42 7.64 3k4mB1 LYS 560 HA -0.04 0.21 0.53 -0.75 4.32 4.27 3k4mB1 LYS 560 HB2 -0.05 0.04 0.07 -0.04 1.87 1.89 3k4mB1 LYS 560 HB3 -0.05 -0.08 0.09 -0.04 1.79 1.71 3k4mB1 LYS 560 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 3k4mB1 LYS 560 HG3 -0.00 0.06 0.04 -0.04 1.46 1.51 3k4mB1 LYS 560 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.69 3k4mB1 LYS 560 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 3k4mB1 LYS 560 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3k4mB1 LYS 560 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3k4mB1 GLU 561 H -0.05 -0.04 -0.18 -0.55 8.60 7.79 3k4mB1 GLU 561 HA 0.00 0.13 0.29 -0.75 4.29 3.96 3k4mB1 GLU 561 HB2 0.01 -0.08 0.02 -0.04 2.09 2.00 3k4mB1 GLU 561 HB3 0.02 0.04 -0.00 -0.04 1.99 2.00 3k4mB1 GLU 561 HG2 0.00 0.06 -0.00 -0.04 2.34 2.35 3k4mB1 GLU 561 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.23 3k4mB1 ASP 562 H -0.02 0.50 -0.27 -0.55 8.40 8.07 3k4mB1 ASP 562 HA -0.00 0.21 0.88 -0.75 4.63 4.96 3k4mB1 ASP 562 HB2 0.05 0.02 -0.02 -0.04 2.71 2.71 3k4mB1 ASP 562 HB3 0.03 0.08 0.12 -0.04 2.70 2.89 3k4mB1 ASN 563 H -0.04 0.16 -0.56 -0.55 8.53 7.54 3k4mB1 ASN 563 HA -0.02 0.06 0.34 -0.75 4.76 4.38 3k4mB1 ASN 563 HB2 -0.52 0.12 -0.06 -0.04 2.88 2.37 3k4mB1 ASN 563 HB3 -0.26 -0.03 0.09 -0.04 2.79 2.55 3k4mB1 ASN 563 HD21 0.08 -0.05 0.00 -0.04 7.03 7.02 3k4mB1 ASN 563 HD22 0.10 -0.00 0.02 -0.04 7.74 7.83 3k4mB1 CYS 564 H 0.02 0.34 -0.02 -0.55 8.50 8.29 3k4mB1 CYS 564 HA 0.05 0.27 0.88 -0.75 4.58 5.03 3k4mB1 CYS 564 HB2 0.16 0.11 -0.26 -0.04 2.97 2.93 3k4mB1 CYS 564 HB3 0.04 0.21 -0.58 -0.04 2.97 2.60 3k4mB1 CYS 565 H 0.14 0.58 0.07 -0.55 8.50 8.73 3k4mB1 CYS 565 HA 0.28 0.14 1.01 -0.75 4.58 5.25 3k4mB1 CYS 565 HB2 0.11 0.08 -0.26 -0.04 2.97 2.86 3k4mB1 CYS 565 HB3 0.08 -0.04 0.00 -0.04 2.97 2.97 3k4mB1 VAL 566 H 0.06 0.48 0.14 -0.55 8.24 8.37 3k4mB1 VAL 566 HA -0.49 0.25 0.86 -0.75 4.13 3.99 3k4mB1 VAL 566 HB -0.18 -0.07 -0.37 -0.04 2.12 1.46 3k4mB1 VAL 566 HG13 -0.07 -0.01 -0.42 -0.04 0.97 0.43 3k4mB1 VAL 566 HG23 -0.02 0.04 -0.22 -0.04 0.95 0.71 3k4mB1 ASN 567 H -0.60 0.50 0.17 -0.55 8.53 8.06 3k4mB1 ASN 567 HA -0.15 0.53 0.90 -0.75 4.76 5.29 3k4mB1 ASN 567 HB2 -0.04 -0.06 0.24 -0.04 2.88 2.99 3k4mB1 ASN 567 HB3 -0.42 0.06 0.07 -0.04 2.79 2.45 3k4mB1 ASN 567 HD21 -0.22 0.07 -0.02 -0.04 7.03 6.82 3k4mB1 ASN 567 HD22 -0.08 0.03 0.02 -0.04 7.74 7.67 3k4mB1 THR 568 H -0.07 0.21 0.15 -0.55 8.28 8.02 3k4mB1 THR 568 HA -0.15 0.13 0.31 -0.75 4.39 3.93 3k4mB1 THR 568 HB -0.13 0.04 0.14 -0.04 4.32 4.33 3k4mB1 THR 568 HG23 -0.31 0.02 -0.04 -0.04 1.22 0.84 3k4mB1 ASP 569 H -0.14 -0.00 -0.45 -0.55 8.40 7.26 3k4mB1 ASP 569 HA -0.07 0.20 0.65 -0.75 4.63 4.66 3k4mB1 ASP 569 HB2 -0.31 -0.05 -0.01 -0.04 2.71 2.29 3k4mB1 ASP 569 HB3 -0.14 0.08 0.13 -0.04 2.70 2.72 3k4mB1 SER 570 H -0.09 0.47 -0.37 -0.55 8.46 7.92 3k4mB1 SER 570 HA -0.05 0.12 0.25 -0.75 4.49 4.06 3k4mB1 SER 570 HB2 0.17 0.09 0.11 -0.04 3.95 4.28 3k4mB1 SER 570 HB3 0.10 0.25 0.33 -0.04 3.93 4.56 3k4mB1 ARG 571 H -0.16 -0.13 -0.33 -0.55 8.46 7.29 3k4mB1 ARG 571 HA -0.46 0.26 0.81 -0.75 4.34 4.21 3k4mB1 ARG 571 HB2 -0.16 0.02 -0.08 -0.04 1.90 1.64 3k4mB1 ARG 571 HB3 -0.29 -0.18 0.01 -0.04 1.80 1.30 3k4mB1 ARG 571 HG2 -0.26 0.20 -0.09 -0.04 1.67 1.48 3k4mB1 ARG 571 HG3 -0.82 0.05 0.03 -0.04 1.67 0.90 3k4mB1 ARG 571 HD2 -0.03 0.17 -0.03 -0.04 3.22 3.28 3k4mB1 ARG 571 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.10 3k4mB1 VAL 572 H -0.35 0.67 0.31 -0.55 8.24 8.33 3k4mB1 VAL 572 HA -0.22 0.21 0.67 -0.75 4.13 4.04 3k4mB1 VAL 572 HB -0.23 -0.07 0.12 -0.04 2.12 1.90 3k4mB1 VAL 572 HG13 -0.08 0.05 -0.09 -0.04 0.97 0.82 3k4mB1 VAL 572 HG23 -0.37 0.00 -0.10 -0.04 0.95 0.44 3k4mB1 PHE 573 H 0.05 0.33 0.22 -0.55 8.34 8.38 3k4mB1 PHE 573 HA 0.05 0.01 0.30 -0.75 4.62 4.22 3k4mB1 PHE 573 HB2 0.09 0.04 0.13 -0.04 3.15 3.37 3k4mB1 PHE 573 HB3 0.07 -0.02 0.02 -0.04 3.06 3.09 3k4mB1 PHE 573 HD2 0.04 0.07 -0.10 -0.04 7.28 7.24 3k4mB1 PHE 573 HE2 0.02 0.06 -0.36 -0.04 7.38 7.07 3k4mB1 PHE 573 HZ 0.02 0.15 -0.57 -0.04 7.32 6.88 3k4mB1 GLY 574 H 0.21 0.09 0.12 -0.55 8.43 8.31 3k4mB1 GLY 574 HA2 0.04 -0.04 0.41 -0.51 4.01 3.91 3k4mB1 GLY 574 HA3 0.08 0.19 0.61 -0.51 4.01 4.38 3k4mB1 PHE 575 H 0.34 0.44 -0.64 -0.55 8.34 7.93 3k4mB1 PHE 575 HA 0.04 0.28 0.80 -0.75 4.62 4.99 3k4mB1 PHE 575 HB2 -0.03 0.10 -0.02 -0.04 3.15 3.15 3k4mB1 PHE 575 HB3 0.00 -0.22 -0.17 -0.04 3.06 2.63 3k4mB1 PHE 575 HD2 0.10 0.06 -0.34 -0.04 7.28 7.06 3k4mB1 PHE 575 HE2 0.09 0.01 -0.11 -0.04 7.38 7.33 3k4mB1 PHE 575 HZ -0.17 0.04 -0.09 -0.04 7.32 7.06 3k4mB1 LYS 576 H 0.11 0.55 0.26 -0.55 8.42 8.79 3k4mB1 LYS 576 HA 0.15 0.05 0.35 -0.75 4.32 4.12 3k4mB1 LYS 576 HB2 0.18 -0.03 0.22 -0.04 1.87 2.20 3k4mB1 LYS 576 HB3 0.24 0.03 0.11 -0.04 1.79 2.13 3k4mB1 LYS 576 HG2 0.06 0.04 0.14 -0.04 1.46 1.66 3k4mB1 LYS 576 HG3 0.08 -0.02 0.12 -0.04 1.46 1.59 3k4mB1 LYS 576 HD2 0.07 0.04 0.08 -0.04 1.69 1.84 3k4mB1 LYS 576 HD3 0.09 -0.02 0.05 -0.04 1.68 1.76 3k4mB1 LYS 576 HE2 0.04 -0.03 0.03 -0.04 2.99 2.98 3k4mB1 LYS 576 HE3 0.03 -0.01 0.05 -0.04 2.99 3.02 3k4mB1 ASN 577 H 0.15 -0.06 -0.42 -0.55 8.53 7.66 3k4mB1 ASN 577 HA 0.31 0.27 0.94 -0.75 4.76 5.53 3k4mB1 ASN 577 HB2 0.16 0.21 0.31 -0.04 2.88 3.53 3k4mB1 ASN 577 HB3 0.39 0.02 -0.22 -0.04 2.79 2.94 3k4mB1 ASN 577 HD21 0.30 0.28 0.13 -0.04 7.03 7.70 3k4mB1 ASN 577 HD22 0.34 0.46 0.11 -0.04 7.74 8.61 3k4mB1 LEU 578 H -0.25 0.28 -0.01 -0.55 8.37 7.84 3k4mB1 LEU 578 HA -0.04 0.30 1.05 -0.75 4.35 4.90 3k4mB1 LEU 578 HB2 -0.13 -0.07 -0.08 -0.04 1.64 1.32 3k4mB1 LEU 578 HB3 -0.23 -0.01 0.10 -0.04 1.64 1.46 3k4mB1 LEU 578 HG -0.33 -0.00 -0.25 -0.04 1.64 1.02 3k4mB1 LEU 578 HD13 -0.16 0.03 -0.03 -0.04 0.93 0.73 3k4mB1 LEU 578 HD23 -0.61 -0.00 -0.10 -0.04 0.89 0.13 3k4mB1 PHE 579 H 0.02 0.69 0.43 -0.55 8.34 8.93 3k4mB1 PHE 579 HA -0.09 0.27 1.10 -0.75 4.62 5.15 3k4mB1 PHE 579 HB2 -0.17 -0.08 -0.04 -0.04 3.15 2.82 3k4mB1 PHE 579 HB3 -0.02 0.06 -0.09 -0.04 3.06 2.97 3k4mB1 PHE 579 HD2 -0.02 0.12 -0.33 -0.04 7.28 7.01 3k4mB1 PHE 579 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 3k4mB1 PHE 579 HZ 0.58 0.08 -0.11 -0.04 7.32 7.82 3k4mB1 LEU 580 H 0.03 0.64 0.31 -0.55 8.37 8.80 3k4mB1 LEU 580 HA -0.15 0.14 1.03 -0.75 4.35 4.61 3k4mB1 LEU 580 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.52 3k4mB1 LEU 580 HB3 -0.46 -0.05 -0.03 -0.04 1.64 1.05 3k4mB1 LEU 580 HG -0.23 0.03 -0.18 -0.04 1.64 1.22 3k4mB1 LEU 580 HD13 -0.45 0.01 -0.16 -0.04 0.93 0.28 3k4mB1 LEU 580 HD23 -0.32 0.02 -0.29 -0.04 0.89 0.26 3k4mB1 GLY 581 H -0.02 0.59 0.28 -0.55 8.43 8.73 3k4mB1 GLY 581 HA2 0.16 0.20 0.78 -0.51 4.01 4.64 3k4mB1 GLY 581 HA3 0.25 0.02 0.25 -0.51 4.01 4.02 3k4mB1 GLY 582 H 0.10 0.28 0.12 -0.55 8.43 8.38 3k4mB1 GLY 582 HA2 0.07 0.01 0.33 -0.51 4.01 3.90 3k4mB1 GLY 582 HA3 0.13 0.13 0.77 -0.51 4.01 4.53 3k4mB1 CYS 583 H 0.05 0.15 0.15 -0.55 8.50 8.31 3k4mB1 CYS 583 HA -0.01 0.10 0.50 -0.75 4.58 4.42 3k4mB1 CYS 583 HB2 0.08 0.02 0.14 -0.04 2.97 3.16 3k4mB1 CYS 583 HB3 0.10 0.20 0.10 -0.04 2.97 3.33 3k4mB1 GLY 584 H -0.07 -0.01 -0.47 -0.55 8.43 7.34 3k4mB1 GLY 584 HA2 -0.19 -0.05 0.40 -0.51 4.01 3.66 3k4mB1 GLY 584 HA3 -0.88 0.10 0.09 -0.51 4.01 2.82 3k4mB1 ASN 585 H -0.10 0.40 -0.40 -0.55 8.53 7.89 3k4mB1 ASN 585 HA 0.02 0.29 0.27 -0.75 4.76 4.60 3k4mB1 ASN 585 HB2 0.04 0.11 0.03 -0.04 2.88 3.02 3k4mB1 ASN 585 HB3 0.03 -0.02 -0.06 -0.04 2.79 2.71 3k4mB1 ASN 585 HD21 0.12 0.61 -0.03 -0.04 7.03 7.68 3k4mB1 ASN 585 HD22 0.07 -0.10 0.02 -0.04 7.74 7.68 3k4mB1 ILE 586 H -0.01 0.18 -0.36 -0.55 8.25 7.52 3k4mB1 ILE 586 HA 0.06 0.14 0.66 -0.75 4.18 4.28 3k4mB1 ILE 586 HB 0.03 0.08 0.21 -0.04 1.89 2.16 3k4mB1 ILE 586 HG12 -0.02 0.04 -0.04 -0.04 1.49 1.43 3k4mB1 ILE 586 HG13 -0.03 -0.09 -0.01 -0.04 1.21 1.04 3k4mB1 ILE 586 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 3k4mB1 ILE 586 HD13 -0.22 -0.03 0.03 -0.04 0.88 0.62 3k4mB1 PRO 587 HA 0.09 0.20 0.66 -0.51 4.44 4.87 3k4mB1 PRO 587 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 3k4mB1 PRO 587 HB3 0.02 0.16 0.13 -0.04 2.02 2.29 3k4mB1 PRO 587 HG2 0.05 -0.09 0.04 -0.04 2.03 1.99 3k4mB1 PRO 587 HG3 0.02 0.14 0.11 -0.04 2.03 2.26 3k4mB1 PRO 587 HD2 0.10 -0.00 0.25 -0.04 3.68 3.99 3k4mB1 PRO 587 HD3 0.06 0.32 0.50 -0.04 3.65 4.48 3k4mB1 THR 588 H 0.17 -0.02 -0.10 -0.55 8.28 7.79 3k4mB1 THR 588 HA 0.09 0.19 0.56 -0.75 4.39 4.47 3k4mB1 THR 588 HB 0.04 0.04 -0.10 -0.04 4.32 4.27 3k4mB1 THR 588 HG23 0.06 -0.00 -0.35 -0.04 1.22 0.88 3k4mB1 ALA 589 H 0.04 0.15 0.10 -0.55 8.40 8.15 3k4mB1 ALA 589 HA -0.04 0.27 0.86 -0.75 4.34 4.67 3k4mB1 ALA 589 HB3 0.03 -0.03 -0.15 -0.04 1.41 1.22 3k4mB1 TYR 590 H -0.50 0.29 0.10 -0.55 8.29 7.64 3k4mB1 TYR 590 HA -0.47 0.13 0.92 -0.75 4.56 4.39 3k4mB1 TYR 590 HB2 -1.05 -0.10 -0.03 -0.04 3.06 1.84 3k4mB1 TYR 590 HB3 -0.60 0.20 -0.18 -0.04 2.98 2.35 3k4mB1 TYR 590 HD2 -0.05 0.09 -0.34 -0.04 7.15 6.81 3k4mB1 TYR 590 HE2 0.07 0.04 -0.05 -0.04 6.85 6.87 3k4mB1 GLY 591 H -0.34 0.00 0.09 -0.55 8.43 7.64 3k4mB1 GLY 591 HA2 0.18 0.29 0.51 -0.51 4.01 4.48 3k4mB1 GLY 591 HA3 0.29 0.01 0.16 -0.51 4.01 3.97 3k4mB1 ALA 592 H -0.24 -0.07 0.04 -0.55 8.40 7.58 3k4mB1 ALA 592 HA -0.53 0.09 0.60 -0.75 4.34 3.75 3k4mB1 ALA 592 HB3 -0.18 0.00 -0.05 -0.04 1.41 1.14 3k4mB1 ASN 593 H -0.49 0.10 0.08 -0.55 8.53 7.67 3k4mB1 ASN 593 HA -0.62 0.18 0.41 -0.75 4.76 3.97 3k4mB1 ASN 593 HB2 -0.04 0.09 0.06 -0.04 2.88 2.94 3k4mB1 ASN 593 HB3 0.01 0.00 0.09 -0.04 2.79 2.84 3k4mB1 ASN 593 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 3k4mB1 ASN 593 HD22 0.18 -0.01 0.01 -0.04 7.74 7.88 3k4mB1 PRO 594 HA -0.11 0.12 0.12 -0.51 4.44 4.06 3k4mB1 PRO 594 HB2 -0.08 -0.13 -0.01 -0.04 2.28 2.02 3k4mB1 PRO 594 HB3 -0.29 0.12 0.05 -0.04 2.02 1.86 3k4mB1 PRO 594 HG2 0.05 -0.03 0.09 -0.04 2.03 2.09 3k4mB1 PRO 594 HG3 0.19 0.19 0.06 -0.04 2.03 2.43 3k4mB1 PRO 594 HD2 -0.40 0.07 0.20 -0.04 3.68 3.50 3k4mB1 PRO 594 HD3 -0.82 0.30 0.26 -0.04 3.65 3.35 3k4mB1 THR 595 H 0.06 0.27 -0.13 -0.55 8.28 7.93 3k4mB1 THR 595 HA 0.04 -0.05 0.06 -0.75 4.39 3.69 3k4mB1 THR 595 HB 0.22 0.12 0.02 -0.04 4.32 4.64 3k4mB1 THR 595 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 3k4mB1 LEU 596 H 0.10 0.26 -0.19 -0.55 8.37 7.99 3k4mB1 LEU 596 HA 0.33 0.07 0.29 -0.75 4.35 4.29 3k4mB1 LEU 596 HB2 0.14 0.01 -0.05 -0.04 1.64 1.70 3k4mB1 LEU 596 HB3 0.06 0.12 -0.14 -0.04 1.64 1.64 3k4mB1 LEU 596 HG 0.35 -0.07 -0.11 -0.04 1.64 1.77 3k4mB1 LEU 596 HD13 0.32 0.01 -0.15 -0.04 0.93 1.06 3k4mB1 LEU 596 HD23 -0.06 0.06 -0.25 -0.04 0.89 0.59 3k4mB1 THR 597 H -0.15 0.28 -0.43 -0.55 8.28 7.44 3k4mB1 THR 597 HA -0.03 0.07 0.36 -0.75 4.39 4.03 3k4mB1 THR 597 HB -0.63 0.12 0.13 -0.04 4.32 3.90 3k4mB1 THR 597 HG23 -0.24 0.01 -0.09 -0.04 1.22 0.85 3k4mB1 ALA 598 H -0.09 0.51 0.01 -0.55 8.40 8.29 3k4mB1 ALA 598 HA -0.02 0.05 0.36 -0.75 4.34 3.97 3k4mB1 ALA 598 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 3k4mB1 MET 599 H 0.01 0.58 -0.48 -0.55 8.47 8.03 3k4mB1 MET 599 HA -0.07 -0.06 0.29 -0.75 4.52 3.92 3k4mB1 MET 599 HB2 -0.05 -0.06 -0.00 -0.04 2.15 2.00 3k4mB1 MET 599 HB3 0.03 0.19 0.11 -0.04 2.03 2.32 3k4mB1 MET 599 HG2 -0.13 0.01 -0.23 -0.04 2.63 2.24 3k4mB1 MET 599 HG3 -0.14 -0.06 0.01 -0.04 2.56 2.33 3k4mB1 MET 599 HE3 -0.97 -0.01 -0.11 -0.04 2.10 0.96 3k4mB1 SER 600 H -0.05 0.41 -0.21 -0.55 8.46 8.06 3k4mB1 SER 600 HA -0.18 0.06 0.29 -0.75 4.49 3.90 3k4mB1 SER 600 HB2 -0.14 0.06 0.11 -0.04 3.95 3.94 3k4mB1 SER 600 HB3 -0.32 -0.09 -0.07 -0.04 3.93 3.40 3k4mB1 LEU 601 H -0.12 0.53 -0.15 -0.55 8.37 8.08 3k4mB1 LEU 601 HA -0.28 0.04 0.38 -0.75 4.35 3.73 3k4mB1 LEU 601 HB2 -0.06 0.04 0.14 -0.04 1.64 1.72 3k4mB1 LEU 601 HB3 -0.09 0.01 0.02 -0.04 1.64 1.54 3k4mB1 LEU 601 HG -0.01 0.12 -0.02 -0.04 1.64 1.69 3k4mB1 LEU 601 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 3k4mB1 LEU 601 HD23 -0.21 0.00 -0.05 -0.04 0.89 0.59 3k4mB1 ALA 602 H -0.14 0.46 -0.23 -0.55 8.40 7.94 3k4mB1 ALA 602 HA -0.28 0.03 0.27 -0.75 4.34 3.61 3k4mB1 ALA 602 HB3 -0.33 -0.00 0.05 -0.04 1.41 1.09 3k4mB1 ILE 603 H -0.22 0.51 -0.15 -0.55 8.25 7.83 3k4mB1 ILE 603 HA -0.22 0.04 0.53 -0.75 4.18 3.77 3k4mB1 ILE 603 HB -0.21 0.16 0.13 -0.04 1.89 1.93 3k4mB1 ILE 603 HG12 -0.03 -0.00 -0.02 -0.04 1.49 1.40 3k4mB1 ILE 603 HG13 -0.14 0.02 0.01 -0.04 1.21 1.06 3k4mB1 ILE 603 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.61 3k4mB1 ILE 603 HD13 -0.37 -0.02 -0.12 -0.04 0.88 0.33 3k4mB1 LYS 604 H -0.23 0.42 -0.23 -0.55 8.42 7.82 3k4mB1 LYS 604 HA -0.15 0.00 0.42 -0.75 4.32 3.84 3k4mB1 LYS 604 HB2 -0.28 -0.01 0.12 -0.04 1.87 1.66 3k4mB1 LYS 604 HB3 -0.21 0.15 0.19 -0.04 1.79 1.89 3k4mB1 LYS 604 HG2 -0.11 -0.03 -0.10 -0.04 1.46 1.17 3k4mB1 LYS 604 HG3 -0.16 -0.06 0.02 -0.04 1.46 1.22 3k4mB1 LYS 604 HD2 -0.33 -0.08 -0.01 -0.04 1.69 1.23 3k4mB1 LYS 604 HD3 -0.24 0.20 0.08 -0.04 1.68 1.68 3k4mB1 LYS 604 HE2 -0.15 -0.05 0.01 -0.04 2.99 2.76 3k4mB1 LYS 604 HE3 -0.10 -0.01 -0.12 -0.04 2.99 2.72 3k4mB1 SER 605 H -0.16 0.69 0.00 -0.55 8.46 8.44 3k4mB1 SER 605 HA -0.01 0.04 0.49 -0.75 4.49 4.25 3k4mB1 SER 605 HB2 0.02 0.00 -0.10 -0.04 3.95 3.83 3k4mB1 SER 605 HB3 -0.23 0.03 0.11 -0.04 3.93 3.79 3k4mB1 CYS 606 H -0.32 0.62 -0.25 -0.55 8.50 8.00 3k4mB1 CYS 606 HA -0.19 -0.04 0.27 -0.75 4.58 3.86 3k4mB1 CYS 606 HB2 -0.23 0.15 0.13 -0.04 2.97 2.97 3k4mB1 CYS 606 HB3 -0.17 -0.04 -0.04 -0.04 2.97 2.68 3k4mB1 GLU 607 H -0.10 0.42 -0.42 -0.55 8.60 7.96 3k4mB1 GLU 607 HA -0.04 0.02 0.45 -0.75 4.29 3.96 3k4mB1 GLU 607 HB2 -0.04 0.21 0.18 -0.04 2.09 2.39 3k4mB1 GLU 607 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.87 3k4mB1 GLU 607 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.22 3k4mB1 GLU 607 HG3 -0.09 0.22 0.08 -0.04 2.34 2.51 3k4mB1 TYR 608 H 0.10 0.47 -0.08 -0.55 8.29 8.22 3k4mB1 TYR 608 HA 0.01 0.04 0.64 -0.75 4.56 4.50 3k4mB1 TYR 608 HB2 0.02 -0.06 0.11 -0.04 3.06 3.08 3k4mB1 TYR 608 HB3 0.01 0.20 0.18 -0.04 2.98 3.33 3k4mB1 TYR 608 HD2 0.15 0.02 -0.13 -0.04 7.15 7.15 3k4mB1 TYR 608 HE2 0.26 0.03 -0.05 -0.04 6.85 7.06 3k4mB1 ILE 609 H -0.00 0.51 -0.08 -0.55 8.25 8.13 3k4mB1 ILE 609 HA 0.19 0.02 0.40 -0.75 4.18 4.04 3k4mB1 ILE 609 HB -0.20 0.12 0.11 -0.04 1.89 1.88 3k4mB1 ILE 609 HG12 -0.63 -0.02 -0.09 -0.04 1.49 0.71 3k4mB1 ILE 609 HG13 -0.47 0.09 -0.05 -0.04 1.21 0.74 3k4mB1 ILE 609 HG23 -0.29 -0.01 -0.16 -0.04 0.93 0.43 3k4mB1 ILE 609 HD13 -0.54 -0.03 -0.20 -0.04 0.88 0.07 3k4mB1 LYS 610 H -0.05 0.61 -0.14 -0.55 8.42 8.29 3k4mB1 LYS 610 HA 0.16 0.03 0.22 -0.75 4.32 3.98 3k4mB1 LYS 610 HB2 0.01 0.05 0.04 -0.04 1.87 1.93 3k4mB1 LYS 610 HB3 0.08 -0.03 0.10 -0.04 1.79 1.90 3k4mB1 LYS 610 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 3k4mB1 LYS 610 HG3 -0.04 0.24 -0.02 -0.04 1.46 1.59 3k4mB1 LYS 610 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 3k4mB1 LYS 610 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 3k4mB1 LYS 610 HE2 -0.05 -0.04 -0.16 -0.04 2.99 2.70 3k4mB1 LYS 610 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.78 3k4mB1 GLN 611 H -0.10 0.27 -0.73 -0.55 8.47 7.37 3k4mB1 GLN 611 HA -0.04 0.13 0.68 -0.75 4.36 4.38 3k4mB1 GLN 611 HB2 -0.17 0.08 0.11 -0.04 2.15 2.13 3k4mB1 GLN 611 HB3 -0.10 -0.11 0.11 -0.04 2.02 1.88 3k4mB1 GLN 611 HG2 -0.03 -0.07 0.01 -0.04 2.40 2.27 3k4mB1 GLN 611 HG3 -0.03 0.17 0.01 -0.04 2.39 2.49 3k4mB1 GLN 611 HE21 0.03 -0.14 -0.05 -0.04 6.97 6.77 3k4mB1 GLN 611 HE22 -0.01 0.22 0.01 -0.04 7.69 7.86 3k4mB1 ASN 612 H -0.12 0.32 -0.07 -0.55 8.53 8.11 3k4mB1 ASN 612 HA -0.26 0.12 0.91 -0.75 4.76 4.78 3k4mB1 ASN 612 HB2 -0.63 0.11 0.03 -0.04 2.88 2.36 3k4mB1 ASN 612 HB3 -0.54 -0.07 0.11 -0.04 2.79 2.25 3k4mB1 ASN 612 HD21 -0.48 -0.11 -0.05 -0.04 7.03 6.34 3k4mB1 ASN 612 HD22 -0.87 0.52 0.06 -0.04 7.74 7.41 3k4mB1 PHE 613 H 0.11 0.43 0.15 -0.55 8.34 8.47 3k4mB1 PHE 613 HA 0.06 0.09 0.63 -0.75 4.62 4.65 3k4mB1 PHE 613 HB2 0.08 0.07 0.02 -0.04 3.15 3.27 3k4mB1 PHE 613 HB3 0.14 -0.07 0.03 -0.04 3.06 3.12 3k4mB1 PHE 613 HD2 0.05 -0.03 0.00 -0.04 7.28 7.26 3k4mB1 PHE 613 HE2 0.29 -0.03 -0.02 -0.04 7.38 7.58 3k4mB1 PHE 613 HZ 0.26 0.29 0.04 -0.04 7.32 7.87 3k4mB1 THR 614 H 0.22 0.12 0.08 -0.55 8.28 8.16 3k4mB1 THR 614 HA 0.04 0.32 0.98 -0.75 4.39 4.98 3k4mB1 THR 614 HB 0.04 -0.09 0.02 -0.04 4.32 4.25 3k4mB1 THR 614 HG23 -0.03 0.06 -0.11 -0.04 1.22 1.10 3k4mB1 PRO 615 HA -0.20 -0.15 0.42 -0.51 4.44 4.01 3k4mB1 PRO 615 HB2 -0.20 0.08 -0.06 -0.04 2.28 2.06 3k4mB1 PRO 615 HB3 -0.46 0.14 -0.13 -0.04 2.02 1.53 3k4mB1 PRO 615 HG2 -0.31 0.02 0.07 -0.04 2.03 1.76 3k4mB1 PRO 615 HG3 -1.04 0.12 -0.04 -0.04 2.03 1.03 3k4mB1 PRO 615 HD2 -0.19 0.04 0.17 -0.04 3.68 3.65 3k4mB1 PRO 615 HD3 -0.42 0.22 0.19 -0.04 3.65 3.59 3k4mB1 SER 616 H 0.01 -0.06 0.25 -0.55 8.46 8.11 3k4mB1 SER 616 HA 0.00 0.09 0.59 -0.75 4.49 4.42 3k4mB1 SER 616 HB2 0.00 0.03 0.10 -0.04 3.95 4.05 3k4mB1 SER 616 HB3 0.02 -0.05 0.16 -0.04 3.93 4.02 3k4mB1 PRO 617 HA 0.04 0.07 0.49 -0.51 4.44 4.52 3k4mB1 PRO 617 HB2 0.01 -0.04 -0.10 -0.04 2.28 2.11 3k4mB1 PRO 617 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 3k4mB1 PRO 617 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 3k4mB1 PRO 617 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 3k4mB1 PRO 617 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 3k4mB1 PRO 617 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 3k4mB1 PHE 618 H 0.18 0.13 0.13 -0.55 8.34 8.22 3k4mB1 PHE 618 HA -0.01 0.03 0.42 -0.75 4.62 4.32 3k4mB1 PHE 618 HB2 -0.01 0.12 0.13 -0.04 3.15 3.35 3k4mB1 PHE 618 HB3 -0.01 -0.07 0.22 -0.04 3.06 3.15 3k4mB1 PHE 618 HD2 0.00 -0.02 -0.04 -0.04 7.28 7.18 3k4mB1 PHE 618 HE2 0.01 0.00 -0.13 -0.04 7.38 7.22 3k4mB1 PHE 618 HZ 0.01 0.09 0.05 -0.04 7.32 7.43 3k4mB1 THR 619 H -0.22 0.16 0.14 -0.55 8.28 7.80 3k4mB1 THR 619 HA -0.17 0.18 0.62 -0.75 4.39 4.27 3k4mB1 THR 619 HB -0.07 0.13 -0.06 -0.04 4.32 4.28 3k4mB1 THR 619 HG23 -0.06 -0.02 -0.00 -0.04 1.22 1.10