============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 3 1.000 -9.867 29.973 -20.644 -99.200 -91.000 PHE 7 1.000 -5.007 27.510 -30.466 -99.200 -91.000 PHE 24 1.000 -11.407 23.937 -21.171 -99.200 -91.000 TYR 35 0.840 -28.589 22.351 -19.044 -99.200 -91.000 PHE 40 1.000 -33.077 21.096 -10.395 -99.200 -91.000 PHE 49 1.000 -38.846 20.340 -33.136 -99.200 -91.000 HIS 50 0.900 -34.184 25.781 -33.284 -99.200 -91.000 HIS 51 0.900 -39.109 20.738 -38.442 -99.200 -91.000 HIS 53 0.900 -35.038 21.802 -42.251 -99.200 -91.000 PHE 62 1.000 -23.065 24.293 -31.819 -99.200 -91.000 HIS 69 0.900 -4.523 23.001 -39.463 -99.200 -91.000 TYR 86 0.840 -29.138 26.624 -30.440 -99.200 -91.000 HIS 92 0.900 -38.912 22.923 -17.281 -99.200 -91.000 PHE 95 1.000 -37.999 15.321 -20.735 -99.200 -91.000 PHE 96 1.000 -44.761 16.354 -16.293 -99.200 -91.000 TRP 112 1.040 -20.132 16.536 -13.254 -99.200 -91.000 TRP6 112 1.020 -20.462 18.649 -12.242 -99.200 -91.000 PHE 122 1.000 -11.111 -4.487 -18.477 -99.200 -91.000 TYR 124 0.840 -9.761 -5.570 -5.763 -99.200 -91.000 PHE 130 1.000 -15.063 3.530 -9.257 -99.200 -91.000 TRP 147 1.040 -34.409 -13.755 -5.739 -99.200 -91.000 TRP6 147 1.020 -33.113 -13.114 -7.611 -99.200 -91.000 PHE 156 1.000 -25.336 -2.151 -11.079 -99.200 -91.000 TYR 166 0.840 -25.607 -9.505 -19.306 -99.200 -91.000 TYR 173 0.840 -23.888 -22.376 -19.887 -99.200 -91.000 TYR 175 0.840 -34.837 -24.551 -18.192 -99.200 -91.000 PHE 176 1.000 -33.199 -26.587 -24.267 -99.200 -91.000 PHE 193 1.000 -44.817 -19.547 -24.244 -99.200 -91.000 HIS 199 0.900 -38.355 -2.214 -23.845 -99.200 -91.000 TYR 200 0.840 -37.975 -1.607 -28.334 -99.200 -91.000 PHE 211 1.000 -33.869 -18.110 -28.082 -99.200 -91.000 PHE 232 1.000 -46.798 -18.660 -18.995 -99.200 -91.000 TYR 244 0.840 -43.122 -24.915 -32.897 -99.200 -91.000 PHE 247 1.000 -35.785 -20.969 -23.374 -99.200 -91.000 TYR 248 0.840 -37.077 -15.607 -20.758 -99.200 -91.000 TYR 258 0.840 -52.932 -0.015 -21.124 -99.200 -91.000 PHE 261 1.000 -46.147 -2.865 -11.173 -99.200 -91.000 TYR 274 0.840 -47.634 -26.570 -17.800 -99.200 -91.000 TRP 277 1.040 -34.846 -17.807 -16.317 -99.200 -91.000 TRP6 277 1.020 -32.789 -18.570 -15.435 -99.200 -91.000 HIS 279 0.900 -35.979 -11.155 -16.948 -99.200 -91.000 TRP 284 1.040 -42.528 2.429 -15.541 -99.200 -91.000 TRP6 284 1.020 -41.614 4.499 -14.836 -99.200 -91.000 HIS 294 0.900 -47.359 2.972 -4.080 -99.200 -91.000 HIS 296 0.900 -49.565 -3.532 -3.095 -99.200 -91.000 TRP 309 1.040 -34.517 -2.111 -9.520 -99.200 -91.000 TRP6 309 1.020 -34.343 -2.919 -7.301 -99.200 -91.000 HIS 312 0.900 -31.536 3.563 -17.066 -99.200 -91.000 TYR 341 0.840 -6.933 -11.124 -24.543 -99.200 -91.000 PHE 343 1.000 -11.109 -12.134 -17.667 -99.200 -91.000 TYR 349 0.840 -6.542 -9.136 -7.999 -99.200 -91.000 TYR 353 0.840 -13.230 -10.363 -3.978 -99.200 -91.000 HIS 365 0.900 -19.289 4.887 -17.872 -99.200 -91.000 PHE 369 1.000 -18.581 7.558 -6.330 -99.200 -91.000 PHE 371 1.000 -28.344 1.919 -7.379 -99.200 -91.000 TRP 372 1.040 -21.649 2.644 -2.394 -99.200 -91.000 TRP6 372 1.020 -20.392 4.459 -1.531 -99.200 -91.000 TRP 375 1.040 -29.389 2.481 -1.067 -99.200 -91.000 TRP6 375 1.020 -29.777 0.555 -2.381 -99.200 -91.000 PHE 383 1.000 -32.500 5.659 -3.981 -99.200 -91.000 TYR 396 0.840 -53.824 17.052 -8.254 -99.200 -91.000 TYR 398 0.840 -57.696 7.062 -12.689 -99.200 -91.000 PHE 407 1.000 -58.218 16.220 -20.241 -99.200 -91.000 PHE 411 1.000 -55.452 1.272 -18.181 -99.200 -91.000 HIS 417 0.900 -44.399 2.800 -12.139 -99.200 -91.000 PHE 422 1.000 -53.916 12.349 -20.607 -99.200 -91.000 TRP 423 1.040 -57.345 8.275 -27.195 -99.200 -91.000 TRP6 423 1.020 -58.432 6.335 -26.386 -99.200 -91.000 TYR 424 0.840 -58.551 18.253 -25.855 -99.200 -91.000 HIS 443 0.900 -52.985 7.218 -35.226 -99.200 -91.000 TYR 463 0.840 -47.568 11.371 -30.685 -99.200 -91.000 PHE 472 1.000 -52.673 4.937 -25.657 -99.200 -91.000 PHE 473 1.000 -51.749 14.035 -25.519 -99.200 -91.000 PHE 489 1.000 -47.836 25.044 -17.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2okjA1 THR 93 HA -0.01 -0.04 0.15 -0.75 4.39 3.74 2okjA1 ASP 94 H -0.07 0.17 0.05 -0.55 8.40 8.00 2okjA1 ASP 94 HA -0.21 0.05 0.37 -0.75 4.63 4.08 2okjA1 ASP 94 HB2 -0.06 0.07 -0.07 -0.04 2.71 2.61 2okjA1 ASP 94 HB3 -0.02 -0.10 0.24 -0.04 2.70 2.79 2okjA1 PHE 95 H 0.07 0.27 0.32 -0.55 8.34 8.46 2okjA1 PHE 95 HA -0.04 0.18 0.86 -0.75 4.62 4.87 2okjA1 PHE 95 HB2 0.00 0.09 0.07 -0.04 3.15 3.27 2okjA1 PHE 95 HB3 -0.01 -0.17 -0.00 -0.04 3.06 2.84 2okjA1 PHE 95 HD2 0.02 -0.02 -0.02 -0.04 7.28 7.22 2okjA1 PHE 95 HE2 0.08 0.05 -0.05 -0.04 7.38 7.41 2okjA1 PHE 95 HZ 0.08 -0.01 -0.39 -0.04 7.32 6.96 2okjA1 SER 96 H 0.02 0.72 -0.04 -0.55 8.46 8.62 2okjA1 SER 96 HA -0.02 -0.04 0.43 -0.75 4.49 4.11 2okjA1 ASN 97 H -0.04 0.08 -0.49 -0.55 8.53 7.53 2okjA1 ASN 97 HA -0.07 0.22 0.78 -0.75 4.76 4.94 2okjA1 ASN 97 HB2 0.02 -0.01 -0.16 -0.04 2.88 2.69 2okjA1 ASN 97 HB3 0.03 0.00 -0.01 -0.04 2.79 2.76 2okjA1 ASN 97 HD21 0.17 -0.01 0.02 -0.04 7.03 7.17 2okjA1 ASN 97 HD22 0.12 0.10 0.07 -0.04 7.74 8.00 2okjA1 LEU 98 H -0.13 0.21 -0.22 -0.55 8.37 7.68 2okjA1 LEU 98 HA 0.06 0.19 0.87 -0.75 4.35 4.71 2okjA1 LEU 98 HB2 0.08 -0.05 0.15 -0.04 1.64 1.78 2okjA1 LEU 98 HB3 0.05 0.03 0.02 -0.04 1.64 1.69 2okjA1 LEU 98 HG -0.05 0.04 -0.06 -0.04 1.64 1.52 2okjA1 LEU 98 HD13 -0.13 -0.01 -0.00 -0.04 0.93 0.74 2okjA1 LEU 98 HD23 0.02 0.02 0.04 -0.04 0.89 0.92 2okjA1 PHE 99 H 0.17 0.22 0.17 -0.55 8.34 8.34 2okjA1 PHE 99 HA -0.03 0.20 0.89 -0.75 4.62 4.92 2okjA1 PHE 99 HB2 -0.01 -0.00 0.00 -0.04 3.15 3.10 2okjA1 PHE 99 HB3 -0.02 -0.04 0.08 -0.04 3.06 3.05 2okjA1 PHE 99 HD2 0.00 0.03 -0.26 -0.04 7.28 7.00 2okjA1 PHE 99 HE2 0.01 0.10 -0.24 -0.04 7.38 7.21 2okjA1 PHE 99 HZ 0.01 0.03 -0.07 -0.04 7.32 7.24 2okjA1 ALA 100 H 0.08 0.28 0.16 -0.55 8.40 8.37 2okjA1 ALA 100 HA -0.13 0.08 0.44 -0.75 4.34 3.98 2okjA1 ALA 100 HB3 -0.05 0.05 0.10 -0.04 1.41 1.47 2okjA1 ARG 101 H 0.08 0.05 -0.22 -0.55 8.46 7.82 2okjA1 ARG 101 HA 0.01 0.16 0.43 -0.75 4.34 4.18 2okjA1 ARG 101 HB2 -0.00 0.04 0.08 -0.04 1.90 1.98 2okjA1 ARG 101 HB3 0.00 0.02 0.07 -0.04 1.80 1.86 2okjA1 ARG 101 HG2 0.08 -0.18 -0.07 -0.04 1.67 1.46 2okjA1 ARG 101 HG3 0.01 0.04 -0.20 -0.04 1.67 1.48 2okjA1 ARG 101 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 2okjA1 ARG 101 HD3 -0.06 0.02 0.00 -0.04 3.22 3.14 2okjA1 ASP 102 H 0.05 0.31 -0.48 -0.55 8.40 7.74 2okjA1 ASP 102 HA 0.02 0.10 0.64 -0.75 4.63 4.64 2okjA1 ASP 102 HB2 0.06 0.09 0.10 -0.04 2.71 2.92 2okjA1 ASP 102 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 2okjA1 LEU 103 H -0.01 0.30 -0.24 -0.55 8.37 7.88 2okjA1 LEU 103 HA 0.01 0.05 0.65 -0.75 4.35 4.31 2okjA1 LEU 103 HB2 -0.05 0.21 0.08 -0.04 1.64 1.84 2okjA1 LEU 103 HB3 -0.01 -0.08 0.16 -0.04 1.64 1.67 2okjA1 LEU 103 HG -0.10 0.00 0.02 -0.04 1.64 1.52 2okjA1 LEU 103 HD13 -0.37 -0.00 0.02 -0.04 0.93 0.54 2okjA1 LEU 103 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.61 2okjA1 LEU 104 H 0.01 0.09 0.09 -0.55 8.37 8.01 2okjA1 LEU 104 HA 0.01 0.08 0.35 -0.75 4.35 4.03 2okjA1 LEU 104 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 2okjA1 LEU 104 HB3 0.01 0.07 -0.04 -0.04 1.64 1.64 2okjA1 LEU 104 HG 0.02 -0.07 -0.19 -0.04 1.64 1.36 2okjA1 LEU 104 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 2okjA1 LEU 104 HD23 0.01 0.05 -0.10 -0.04 0.89 0.80 2okjA1 PRO 105 HA 0.00 0.01 0.26 -0.51 4.44 4.20 2okjA1 PRO 105 HB2 0.00 -0.00 0.08 -0.04 2.28 2.32 2okjA1 PRO 105 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2okjA1 PRO 105 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 2okjA1 PRO 105 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2okjA1 PRO 105 HD2 -0.00 0.14 0.02 -0.04 3.68 3.79 2okjA1 PRO 105 HD3 -0.00 0.10 0.41 -0.04 3.65 4.12 2okjA1 ALA 106 H 0.00 0.61 0.13 -0.55 8.40 8.59 2okjA1 ALA 106 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2okjA1 ALA 106 HB3 0.01 0.05 -0.08 -0.04 1.41 1.35 2okjA1 LYS 107 H 0.00 0.13 0.18 -0.55 8.42 8.18 2okjA1 LYS 107 HA 0.00 0.13 0.23 -0.75 4.32 3.93 2okjA1 ASN 108 H 0.01 0.11 -0.14 -0.55 8.53 7.96 2okjA1 ASN 108 HA 0.01 0.20 0.84 -0.75 4.76 5.05 2okjA1 ASN 108 HB2 0.00 0.03 0.08 -0.04 2.88 2.95 2okjA1 ASN 108 HB3 0.00 -0.01 0.20 -0.04 2.79 2.94 2okjA1 ASN 108 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 2okjA1 ASN 108 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2okjA1 GLY 109 H 0.01 0.62 -0.32 -0.55 8.43 8.19 2okjA1 GLY 109 HA2 0.02 0.10 0.47 -0.51 4.01 4.08 2okjA1 GLY 109 HA3 0.01 0.21 0.30 -0.51 4.01 4.02 2okjA1 GLU 110 H 0.01 0.22 -0.36 -0.55 8.60 7.94 2okjA1 GLU 110 HA 0.02 0.07 0.36 -0.75 4.29 3.98 2okjA1 GLU 110 HB2 0.01 0.10 0.08 -0.04 2.09 2.23 2okjA1 GLU 110 HB3 0.01 0.00 0.07 -0.04 1.99 2.04 2okjA1 GLU 110 HG2 0.02 -0.03 -0.14 -0.04 2.34 2.15 2okjA1 GLU 110 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 2okjA1 GLU 111 H 0.02 0.20 -0.05 -0.55 8.60 8.23 2okjA1 GLN 112 H 0.03 0.15 -0.21 -0.55 8.47 7.90 2okjA1 GLN 112 HA 0.08 0.07 0.48 -0.75 4.36 4.24 2okjA1 GLN 112 HB2 0.04 0.11 0.05 -0.04 2.15 2.31 2okjA1 GLN 112 HB3 0.09 -0.01 -0.01 -0.04 2.02 2.06 2okjA1 GLN 112 HG2 -0.04 0.02 0.00 -0.04 2.40 2.35 2okjA1 GLN 112 HG3 -0.00 -0.07 -0.03 -0.04 2.39 2.25 2okjA1 GLN 112 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 2okjA1 GLN 112 HE22 -0.04 -0.00 -0.00 -0.04 7.69 7.60 2okjA1 THR 113 H 0.06 0.45 -0.16 -0.55 8.28 8.09 2okjA1 THR 113 HA 0.13 0.03 0.53 -0.75 4.39 4.32 2okjA1 THR 113 HB 0.05 0.13 0.21 -0.04 4.32 4.67 2okjA1 THR 113 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 2okjA1 VAL 114 H 0.06 0.49 -0.05 -0.55 8.24 8.19 2okjA1 VAL 114 HA 0.04 0.04 0.44 -0.75 4.13 3.90 2okjA1 VAL 114 HB 0.04 0.10 0.19 -0.04 2.12 2.40 2okjA1 VAL 114 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 2okjA1 VAL 114 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 2okjA1 GLN 115 H 0.11 0.45 -0.16 -0.55 8.47 8.32 2okjA1 GLN 115 HA 0.10 0.04 0.41 -0.75 4.36 4.14 2okjA1 GLN 115 HB2 0.17 0.04 0.16 -0.04 2.15 2.47 2okjA1 GLN 115 HB3 0.23 -0.03 -0.02 -0.04 2.02 2.16 2okjA1 GLN 115 HG2 0.05 0.15 0.08 -0.04 2.40 2.64 2okjA1 GLN 115 HG3 0.02 -0.03 -0.00 -0.04 2.39 2.34 2okjA1 GLN 115 HE21 0.05 0.01 -0.01 -0.04 6.97 6.98 2okjA1 GLN 115 HE22 0.08 -0.01 0.01 -0.04 7.69 7.73 2okjA1 PHE 116 H 0.34 0.63 -0.13 -0.55 8.34 8.62 2okjA1 PHE 116 HA -0.22 -0.01 0.47 -0.75 4.62 4.11 2okjA1 PHE 116 HB2 0.09 -0.02 0.12 -0.04 3.15 3.30 2okjA1 PHE 116 HB3 0.01 0.12 0.22 -0.04 3.06 3.38 2okjA1 PHE 116 HD2 -0.36 0.01 -0.02 -0.04 7.28 6.87 2okjA1 PHE 116 HE2 -0.17 0.04 -0.02 -0.04 7.38 7.19 2okjA1 PHE 116 HZ -0.11 0.02 -0.06 -0.04 7.32 7.13 2okjA1 LEU 117 H 0.08 0.61 -0.08 -0.55 8.37 8.43 2okjA1 LEU 117 HA -0.38 0.00 0.42 -0.75 4.35 3.63 2okjA1 LEU 117 HB2 -0.02 0.11 0.17 -0.04 1.64 1.85 2okjA1 LEU 117 HB3 -0.12 -0.04 0.05 -0.04 1.64 1.49 2okjA1 LEU 117 HG 0.15 0.07 0.10 -0.04 1.64 1.93 2okjA1 LEU 117 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2okjA1 LEU 117 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 2okjA1 LEU 118 H -0.05 0.58 -0.15 -0.55 8.37 8.20 2okjA1 LEU 118 HA -0.09 0.01 0.59 -0.75 4.35 4.09 2okjA1 LEU 118 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 2okjA1 LEU 118 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.55 2okjA1 LEU 118 HG -0.01 0.09 0.06 -0.04 1.64 1.74 2okjA1 LEU 118 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 2okjA1 LEU 118 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2okjA1 GLU 119 H -0.15 0.48 -0.22 -0.55 8.60 8.17 2okjA1 GLU 119 HA -0.09 0.03 0.60 -0.75 4.29 4.08 2okjA1 GLU 119 HB2 -0.38 0.18 0.21 -0.04 2.09 2.06 2okjA1 GLU 119 HB3 -0.22 -0.06 0.04 -0.04 1.99 1.70 2okjA1 GLU 119 HG2 0.10 0.19 0.07 -0.04 2.34 2.66 2okjA1 GLU 119 HG3 0.20 -0.09 -0.00 -0.04 2.34 2.41 2okjA1 VAL 120 H -0.47 0.46 -0.06 -0.55 8.24 7.62 2okjA1 VAL 120 HA -0.31 0.05 0.56 -0.75 4.13 3.68 2okjA1 VAL 120 HB -0.43 0.13 0.20 -0.04 2.12 1.99 2okjA1 VAL 120 HG13 -0.27 -0.01 -0.09 -0.04 0.97 0.55 2okjA1 VAL 120 HG23 -0.86 0.05 0.02 -0.04 0.95 0.11 2okjA1 VAL 121 H -0.25 0.65 -0.02 -0.55 8.24 8.07 2okjA1 VAL 121 HA -0.26 -0.00 0.37 -0.75 4.13 3.48 2okjA1 VAL 121 HB -0.13 0.09 0.20 -0.04 2.12 2.24 2okjA1 VAL 121 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.82 2okjA1 VAL 121 HG23 -0.37 0.05 0.06 -0.04 0.95 0.64 2okjA1 ASP 122 H -0.10 0.44 -0.36 -0.55 8.40 7.84 2okjA1 ASP 122 HA -0.00 -0.02 0.40 -0.75 4.63 4.25 2okjA1 ASP 122 HB2 -0.05 0.23 0.22 -0.04 2.71 3.07 2okjA1 ASP 122 HB3 -0.05 0.08 0.04 -0.04 2.70 2.74 2okjA1 ILE 123 H -0.09 0.42 -0.24 -0.55 8.25 7.78 2okjA1 ILE 123 HA -0.02 0.02 0.50 -0.75 4.18 3.93 2okjA1 ILE 123 HB -0.11 0.18 0.18 -0.04 1.89 2.10 2okjA1 ILE 123 HG12 -0.07 -0.05 0.06 -0.04 1.49 1.39 2okjA1 ILE 123 HG13 -0.10 0.14 0.15 -0.04 1.21 1.36 2okjA1 ILE 123 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.67 2okjA1 ILE 123 HD13 -0.14 -0.04 0.05 -0.04 0.88 0.72 2okjA1 LEU 124 H -0.04 0.43 -0.16 -0.55 8.37 8.06 2okjA1 LEU 124 HA 0.08 0.05 0.41 -0.75 4.35 4.14 2okjA1 LEU 124 HB2 0.10 0.08 0.11 -0.04 1.64 1.89 2okjA1 LEU 124 HB3 0.26 -0.06 0.03 -0.04 1.64 1.84 2okjA1 LEU 124 HG -0.13 0.32 -0.00 -0.04 1.64 1.79 2okjA1 LEU 124 HD13 -0.28 -0.03 -0.07 -0.04 0.93 0.51 2okjA1 LEU 124 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 2okjA1 LEU 125 H 0.09 0.72 -0.01 -0.55 8.37 8.62 2okjA1 LEU 125 HA 0.17 -0.01 0.52 -0.75 4.35 4.27 2okjA1 LEU 125 HB2 0.07 0.14 0.17 -0.04 1.64 1.99 2okjA1 LEU 125 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.63 2okjA1 LEU 125 HG 0.10 -0.03 0.02 -0.04 1.64 1.68 2okjA1 LEU 125 HD13 0.27 0.00 -0.02 -0.04 0.93 1.15 2okjA1 LEU 125 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.85 2okjA1 ASN 126 H 0.06 0.52 -0.16 -0.55 8.53 8.41 2okjA1 ASN 126 HA 0.04 -0.01 0.49 -0.75 4.76 4.53 2okjA1 ASN 126 HB2 0.03 0.01 0.14 -0.04 2.88 3.01 2okjA1 ASN 126 HB3 0.04 0.17 0.15 -0.04 2.79 3.11 2okjA1 ASN 126 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2okjA1 ASN 126 HD22 0.01 -0.04 0.07 -0.04 7.74 7.75 2okjA1 TYR 127 H 0.18 0.40 -0.26 -0.55 8.29 8.06 2okjA1 TYR 127 HA -0.01 0.06 0.47 -0.75 4.56 4.33 2okjA1 TYR 127 HB2 -0.01 0.07 0.10 -0.04 3.06 3.17 2okjA1 TYR 127 HB3 0.03 0.10 0.14 -0.04 2.98 3.21 2okjA1 TYR 127 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.96 2okjA1 TYR 127 HE2 -0.05 0.09 -0.06 -0.04 6.85 6.79 2okjA1 VAL 128 H 0.20 0.53 -0.11 -0.55 8.24 8.30 2okjA1 VAL 128 HA 0.10 -0.00 0.46 -0.75 4.13 3.93 2okjA1 VAL 128 HB 0.15 0.10 0.21 -0.04 2.12 2.53 2okjA1 VAL 128 HG13 0.19 -0.02 -0.11 -0.04 0.97 0.99 2okjA1 VAL 128 HG23 0.19 0.05 0.02 -0.04 0.95 1.17 2okjA1 ARG 129 H 0.08 0.63 -0.07 -0.55 8.46 8.54 2okjA1 ARG 129 HA 0.08 -0.02 0.42 -0.75 4.34 4.07 2okjA1 ARG 129 HB2 0.02 0.18 0.18 -0.04 1.90 2.24 2okjA1 ARG 129 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.71 2okjA1 ARG 129 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 2okjA1 ARG 129 HG3 0.05 0.17 0.06 -0.04 1.67 1.91 2okjA1 ARG 129 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2okjA1 ARG 129 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2okjA1 LYS 130 H -0.04 0.49 -0.21 -0.55 8.42 8.10 2okjA1 LYS 130 HA -0.05 -0.02 0.41 -0.75 4.32 3.90 2okjA1 LYS 130 HB2 -0.14 0.11 0.13 -0.04 1.87 1.93 2okjA1 LYS 130 HB3 -0.12 0.00 0.05 -0.04 1.79 1.68 2okjA1 THR 131 H -0.21 0.36 -0.36 -0.55 8.28 7.52 2okjA1 THR 131 HA -0.36 0.05 0.39 -0.75 4.39 3.73 2okjA1 THR 131 HB -0.40 0.22 0.15 -0.04 4.32 4.25 2okjA1 THR 131 HG23 -0.83 -0.06 -0.29 -0.04 1.22 0.00 2okjA1 PHE 132 H 0.03 0.34 -0.26 -0.55 8.34 7.89 2okjA1 PHE 132 HA -0.19 0.13 0.57 -0.75 4.62 4.38 2okjA1 PHE 132 HB2 -0.09 0.08 0.09 -0.04 3.15 3.19 2okjA1 PHE 132 HB3 -0.09 -0.06 0.17 -0.04 3.06 3.03 2okjA1 PHE 132 HD2 -0.08 0.17 0.07 -0.04 7.28 7.40 2okjA1 PHE 132 HE2 -0.05 -0.06 0.03 -0.04 7.38 7.26 2okjA1 PHE 132 HZ -0.04 0.15 0.11 -0.04 7.32 7.49 2okjA1 ASP 133 H -0.11 0.36 -0.53 -0.55 8.40 7.58 2okjA1 ASP 133 HA -0.05 0.02 0.80 -0.75 4.63 4.65 2okjA1 ASP 133 HB2 -0.03 0.08 0.07 -0.04 2.71 2.79 2okjA1 ASP 133 HB3 -0.06 0.15 0.21 -0.04 2.70 2.96 2okjA1 ARG 134 H -0.08 0.12 0.17 -0.55 8.46 8.11 2okjA1 ARG 134 HA -0.16 0.22 0.39 -0.75 4.34 4.04 2okjA1 ARG 134 HB2 -0.08 -0.07 0.11 -0.04 1.90 1.82 2okjA1 ARG 134 HB3 -0.11 0.03 0.08 -0.04 1.80 1.76 2okjA1 ARG 134 HG2 -0.13 0.01 0.02 -0.04 1.67 1.53 2okjA1 ARG 134 HG3 -0.15 0.06 -0.02 -0.04 1.67 1.51 2okjA1 ARG 134 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.13 2okjA1 ARG 134 HD3 -0.09 -0.02 -0.00 -0.04 3.22 3.06 2okjA1 SER 135 H -0.04 -0.05 -0.24 -0.55 8.46 7.59 2okjA1 SER 135 HA -0.01 0.10 0.58 -0.75 4.49 4.40 2okjA1 SER 135 HB2 -0.01 0.01 0.03 -0.04 3.95 3.95 2okjA1 SER 135 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.88 2okjA1 THR 136 H 0.00 0.16 -0.27 -0.55 8.28 7.63 2okjA1 THR 136 HA 0.00 -0.05 0.49 -0.75 4.39 4.08 2okjA1 THR 136 HB 0.04 0.18 0.08 -0.04 4.32 4.58 2okjA1 THR 136 HG23 -0.04 0.03 -0.01 -0.04 1.22 1.15 2okjA1 LYS 137 H -0.01 0.01 0.14 -0.55 8.42 8.01 2okjA1 LYS 137 HA -0.07 0.19 0.63 -0.75 4.32 4.31 2okjA1 LYS 137 HB2 -0.02 -0.10 0.05 -0.04 1.87 1.76 2okjA1 LYS 137 HB3 -0.03 0.06 0.05 -0.04 1.79 1.83 2okjA1 LYS 137 HG2 -0.00 0.12 0.07 -0.04 1.46 1.61 2okjA1 LYS 137 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 2okjA1 VAL 138 H -0.23 0.74 0.28 -0.55 8.24 8.48 2okjA1 VAL 138 HA -0.35 0.02 0.51 -0.75 4.13 3.55 2okjA1 VAL 138 HB -0.10 0.00 -0.12 -0.04 2.12 1.87 2okjA1 VAL 138 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.82 2okjA1 VAL 138 HG23 -0.55 0.02 -0.20 -0.04 0.95 0.18 2okjA1 LEU 139 H -0.04 0.30 0.06 -0.55 8.37 8.14 2okjA1 LEU 139 HA 0.01 0.24 0.45 -0.75 4.35 4.30 2okjA1 LEU 139 HB2 0.08 0.06 -0.07 -0.04 1.64 1.68 2okjA1 LEU 139 HB3 0.05 -0.05 -0.31 -0.04 1.64 1.29 2okjA1 LEU 139 HG 0.10 0.06 -0.35 -0.04 1.64 1.41 2okjA1 LEU 139 HD13 0.16 -0.02 -0.12 -0.04 0.93 0.90 2okjA1 LEU 139 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 2okjA1 ASP 140 H 0.06 0.32 -0.01 -0.55 8.40 8.21 2okjA1 ASP 140 HA -0.01 0.17 0.79 -0.75 4.63 4.84 2okjA1 ASP 140 HB2 0.03 0.00 0.05 -0.04 2.71 2.75 2okjA1 ASP 140 HB3 0.12 0.04 0.20 -0.04 2.70 3.03 2okjA1 PHE 141 H 0.06 0.33 -0.03 -0.55 8.34 8.15 2okjA1 PHE 141 HA -0.09 0.01 0.19 -0.75 4.62 3.98 2okjA1 PHE 141 HB2 -0.06 0.04 -0.03 -0.04 3.15 3.06 2okjA1 PHE 141 HB3 -0.10 0.05 -0.07 -0.04 3.06 2.90 2okjA1 PHE 141 HD2 -0.08 0.01 -0.14 -0.04 7.28 7.04 2okjA1 PHE 141 HE2 -0.32 -0.04 -0.09 -0.04 7.38 6.89 2okjA1 PHE 141 HZ -0.37 -0.07 -0.09 -0.04 7.32 6.75 2okjA1 HIS 142 H -0.76 0.24 0.18 -0.55 8.41 7.52 2okjA1 HIS 142 HA -0.45 0.08 0.68 -0.75 4.63 4.18 2okjA1 HIS 142 HB2 -0.25 0.00 0.03 -0.04 3.26 3.00 2okjA1 HIS 142 HB3 -0.25 -0.07 -0.00 -0.04 3.20 2.84 2okjA1 HIS 142 HD2 0.08 0.07 -0.04 -0.04 6.97 7.04 2okjA1 HIS 142 HE1 0.04 -0.07 -0.04 -0.04 7.75 7.64 2okjA1 HIS 143 H -0.23 0.13 0.11 -0.55 8.41 7.87 2okjA1 HIS 143 HA -0.25 0.16 0.59 -0.75 4.63 4.38 2okjA1 HIS 143 HB2 -0.53 -0.03 0.13 -0.04 3.26 2.79 2okjA1 HIS 143 HB3 -0.33 -0.07 0.08 -0.04 3.20 2.84 2okjA1 HIS 143 HD2 0.12 -0.01 0.07 -0.04 6.97 7.10 2okjA1 HIS 143 HE1 0.20 0.05 -0.01 -0.04 7.75 7.94 2okjA1 PRO 144 HA -0.05 0.14 0.40 -0.51 4.44 4.42 2okjA1 PRO 144 HB2 0.06 -0.01 0.08 -0.04 2.28 2.37 2okjA1 PRO 144 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2okjA1 PRO 144 HG2 0.08 0.04 0.11 -0.04 2.03 2.22 2okjA1 PRO 144 HG3 0.04 0.10 0.12 -0.04 2.03 2.25 2okjA1 PRO 144 HD2 0.16 0.06 0.23 -0.04 3.68 4.08 2okjA1 PRO 144 HD3 0.03 0.20 0.26 -0.04 3.65 4.10 2okjA1 HIS 145 H -0.04 0.12 -0.20 -0.55 8.41 7.75 2okjA1 HIS 145 HA -0.02 0.06 0.34 -0.75 4.63 4.26 2okjA1 HIS 145 HB2 -0.02 0.04 0.05 -0.04 3.26 3.30 2okjA1 HIS 145 HB3 -0.00 0.00 0.07 -0.04 3.20 3.22 2okjA1 HIS 145 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 2okjA1 HIS 145 HE1 -0.06 0.05 -0.03 -0.04 7.75 7.67 2okjA1 GLN 146 H -0.48 0.14 -0.36 -0.55 8.47 7.23 2okjA1 GLN 146 HA -0.05 0.08 0.42 -0.75 4.36 4.06 2okjA1 GLN 146 HB2 -0.17 0.14 0.06 -0.04 2.15 2.14 2okjA1 GLN 146 HB3 -0.12 0.07 0.00 -0.04 2.02 1.94 2okjA1 GLN 146 HG2 -0.06 0.04 0.03 -0.04 2.40 2.37 2okjA1 GLN 146 HG3 -0.55 -0.15 0.05 -0.04 2.39 1.70 2okjA1 GLN 146 HE21 0.21 0.12 0.06 -0.04 6.97 7.32 2okjA1 GLN 146 HE22 0.06 -0.03 0.07 -0.04 7.69 7.75 2okjA1 LEU 147 H -0.15 0.28 -0.23 -0.55 8.37 7.72 2okjA1 LEU 147 HA -0.26 0.13 0.40 -0.75 4.35 3.88 2okjA1 LEU 147 HB2 -0.10 0.04 0.07 -0.04 1.64 1.60 2okjA1 LEU 147 HB3 -0.12 -0.04 -0.08 -0.04 1.64 1.37 2okjA1 LEU 147 HG -0.17 -0.03 -0.08 -0.04 1.64 1.32 2okjA1 LEU 147 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2okjA1 LEU 147 HD23 -0.45 0.02 -0.05 -0.04 0.89 0.37 2okjA1 LEU 148 H -0.07 0.44 -0.07 -0.55 8.37 8.13 2okjA1 LEU 148 HA -0.08 -0.01 0.44 -0.75 4.35 3.94 2okjA1 LEU 148 HB2 0.00 0.02 0.13 -0.04 1.64 1.74 2okjA1 LEU 148 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 2okjA1 LEU 148 HG -0.03 0.10 0.02 -0.04 1.64 1.69 2okjA1 LEU 148 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 2okjA1 LEU 148 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.80 2okjA1 GLU 149 H -0.02 0.59 -0.22 -0.55 8.60 8.41 2okjA1 GLU 149 HA -0.02 -0.03 0.47 -0.75 4.29 3.96 2okjA1 GLU 149 HB2 0.02 0.18 0.20 -0.04 2.09 2.46 2okjA1 GLU 149 HB3 0.00 -0.06 0.20 -0.04 1.99 2.10 2okjA1 GLU 149 HG2 0.00 -0.05 0.03 -0.04 2.34 2.27 2okjA1 GLU 149 HG3 0.01 -0.08 -0.00 -0.04 2.34 2.23 2okjA1 GLY 150 H -0.07 0.52 -0.30 -0.55 8.43 8.04 2okjA1 GLY 150 HA2 -0.06 -0.06 0.40 -0.51 4.01 3.78 2okjA1 GLY 150 HA3 -0.04 -0.04 0.25 -0.51 4.01 3.68 2okjA1 MET 151 H -0.05 0.27 0.21 -0.55 8.47 8.36 2okjA1 MET 151 HA -0.06 0.17 0.58 -0.75 4.52 4.45 2okjA1 MET 151 HB2 0.05 0.03 0.10 -0.04 2.15 2.29 2okjA1 MET 151 HB3 -0.03 -0.02 0.02 -0.04 2.03 1.96 2okjA1 MET 151 HG2 -0.28 0.14 -0.10 -0.04 2.63 2.34 2okjA1 MET 151 HG3 -0.72 -0.03 -0.00 -0.04 2.56 1.76 2okjA1 MET 151 HE3 -0.67 0.01 -0.12 -0.04 2.10 1.29 2okjA1 GLU 152 H 0.05 0.17 0.08 -0.55 8.60 8.35 2okjA1 GLU 152 HA 0.05 -0.04 0.27 -0.75 4.29 3.80 2okjA1 GLU 152 HB2 0.08 0.04 0.14 -0.04 2.09 2.30 2okjA1 GLU 152 HB3 0.05 0.00 -0.00 -0.04 1.99 2.00 2okjA1 GLY 153 H 0.06 0.09 0.17 -0.55 8.43 8.20 2okjA1 GLY 153 HA2 0.06 -0.04 0.33 -0.51 4.01 3.85 2okjA1 GLY 153 HA3 0.07 0.03 0.35 -0.51 4.01 3.95 2okjA1 PHE 154 H 0.14 0.49 -0.28 -0.55 8.34 8.15 2okjA1 PHE 154 HA 0.01 0.09 0.85 -0.75 4.62 4.82 2okjA1 PHE 154 HB2 0.05 0.09 -0.29 -0.04 3.15 2.96 2okjA1 PHE 154 HB3 -0.01 -0.02 -0.09 -0.04 3.06 2.91 2okjA1 PHE 154 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.17 2okjA1 PHE 154 HE2 0.01 0.00 -0.08 -0.04 7.38 7.28 2okjA1 PHE 154 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.19 2okjA1 ASN 155 H -0.04 0.20 0.07 -0.55 8.53 8.22 2okjA1 ASN 155 HA -0.20 0.12 0.91 -0.75 4.76 4.84 2okjA1 ASN 155 HB2 -0.05 -0.01 -0.00 -0.04 2.88 2.78 2okjA1 ASN 155 HB3 -0.05 0.02 0.12 -0.04 2.79 2.84 2okjA1 ASN 155 HD21 -0.03 -0.02 -0.11 -0.04 7.03 6.82 2okjA1 ASN 155 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.60 2okjA1 LEU 156 H -0.28 0.19 0.19 -0.55 8.37 7.92 2okjA1 LEU 156 HA -0.29 0.13 0.55 -0.75 4.35 3.99 2okjA1 LEU 156 HB2 -0.17 -0.01 0.10 -0.04 1.64 1.51 2okjA1 LEU 156 HB3 -0.14 -0.02 0.04 -0.04 1.64 1.47 2okjA1 LEU 156 HG -0.49 0.05 -0.04 -0.04 1.64 1.12 2okjA1 LEU 156 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.71 2okjA1 LEU 156 HD23 -0.25 0.00 -0.06 -0.04 0.89 0.54 2okjA1 GLU 157 H -0.11 -0.04 -0.09 -0.55 8.60 7.81 2okjA1 GLU 157 HA -0.05 0.02 0.34 -0.75 4.29 3.85 2okjA1 GLU 157 HB2 -0.04 -0.03 0.00 -0.04 2.09 1.98 2okjA1 GLU 157 HB3 -0.03 0.08 0.05 -0.04 1.99 2.05 2okjA1 GLU 157 HG2 -0.07 -0.06 0.09 -0.04 2.34 2.26 2okjA1 GLU 157 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 2okjA1 LEU 158 H -0.03 0.08 0.19 -0.55 8.37 8.06 2okjA1 LEU 158 HA -0.02 0.19 0.82 -0.75 4.35 4.58 2okjA1 LEU 158 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.59 2okjA1 LEU 158 HB3 -0.02 0.02 0.08 -0.04 1.64 1.69 2okjA1 LEU 158 HG -0.03 0.04 -0.02 -0.04 1.64 1.59 2okjA1 LEU 158 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 2okjA1 LEU 158 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2okjA1 SER 159 H -0.01 0.25 0.15 -0.55 8.46 8.31 2okjA1 SER 159 HA -0.01 0.16 0.72 -0.75 4.49 4.61 2okjA1 SER 159 HB2 0.03 -0.15 0.14 -0.04 3.95 3.93 2okjA1 SER 159 HB3 0.01 0.09 -0.21 -0.04 3.93 3.79 2okjA1 ASP 160 H -0.03 0.13 0.14 -0.55 8.40 8.09 2okjA1 ASP 160 HA -0.13 0.10 0.43 -0.75 4.63 4.27 2okjA1 ASP 160 HB2 -0.21 -0.02 0.10 -0.04 2.71 2.54 2okjA1 ASP 160 HB3 -0.45 0.02 0.03 -0.04 2.70 2.26 2okjA1 HIS 161 H 0.04 0.03 -0.14 -0.55 8.41 7.80 2okjA1 HIS 161 HA -0.01 0.23 0.84 -0.75 4.63 4.94 2okjA1 HIS 161 HB2 0.01 -0.03 0.01 -0.04 3.26 3.21 2okjA1 HIS 161 HB3 -0.01 0.09 0.03 -0.04 3.20 3.26 2okjA1 HIS 161 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.86 2okjA1 HIS 161 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 2okjA1 PRO 162 HA 0.09 0.05 0.45 -0.51 4.44 4.53 2okjA1 PRO 162 HB2 0.32 0.08 -0.03 -0.04 2.28 2.61 2okjA1 PRO 162 HB3 0.10 -0.00 0.12 -0.04 2.02 2.20 2okjA1 PRO 162 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 2okjA1 PRO 162 HG3 -0.04 -0.00 0.07 -0.04 2.03 2.02 2okjA1 PRO 162 HD2 0.13 0.07 0.21 -0.04 3.68 4.05 2okjA1 PRO 162 HD3 0.04 0.20 0.21 -0.04 3.65 4.05 2okjA1 GLU 163 H 0.10 0.11 0.18 -0.55 8.60 8.44 2okjA1 GLU 163 HA 0.13 0.15 0.80 -0.75 4.29 4.61 2okjA1 GLU 163 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 2okjA1 GLU 163 HB3 0.03 -0.03 0.09 -0.04 1.99 2.03 2okjA1 GLU 163 HG2 0.06 0.01 0.05 -0.04 2.34 2.41 2okjA1 GLU 163 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 2okjA1 SER 164 H -0.05 0.12 0.16 -0.55 8.46 8.15 2okjA1 SER 164 HA -0.84 0.19 0.61 -0.75 4.49 3.69 2okjA1 SER 164 HB2 -0.38 0.15 0.15 -0.04 3.95 3.82 2okjA1 SER 164 HB3 -0.32 0.12 0.18 -0.04 3.93 3.88 2okjA1 LEU 165 H -0.28 0.71 0.31 -0.55 8.37 8.57 2okjA1 LEU 165 HA -0.12 0.06 0.46 -0.75 4.35 3.99 2okjA1 LEU 165 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 2okjA1 LEU 165 HB3 -0.19 0.00 0.02 -0.04 1.64 1.44 2okjA1 LEU 165 HG -0.18 -0.01 -0.30 -0.04 1.64 1.10 2okjA1 LEU 165 HD13 -0.10 0.02 -0.20 -0.04 0.93 0.61 2okjA1 LEU 165 HD23 -0.62 0.01 -0.09 -0.04 0.89 0.15 2okjA1 GLU 166 H -0.02 0.38 -0.18 -0.55 8.60 8.24 2okjA1 GLU 166 HA 0.01 0.08 0.49 -0.75 4.29 4.12 2okjA1 GLU 166 HB2 0.12 -0.15 -0.30 -0.04 2.09 1.73 2okjA1 GLU 166 HB3 0.01 0.02 -0.06 -0.04 1.99 1.92 2okjA1 GLU 166 HG2 0.05 0.04 -0.03 -0.04 2.34 2.35 2okjA1 GLU 166 HG3 0.03 0.05 -0.20 -0.04 2.34 2.17 2okjA1 GLN 167 H -0.03 0.13 -0.23 -0.55 8.47 7.79 2okjA1 GLN 167 HA 0.02 0.10 0.51 -0.75 4.36 4.23 2okjA1 GLN 167 HB2 0.01 -0.05 0.14 -0.04 2.15 2.20 2okjA1 GLN 167 HB3 0.01 0.09 0.09 -0.04 2.02 2.16 2okjA1 GLN 167 HG2 0.04 -0.01 0.06 -0.04 2.40 2.45 2okjA1 GLN 167 HG3 0.05 0.03 0.00 -0.04 2.39 2.43 2okjA1 GLN 167 HE21 0.09 0.26 0.16 -0.04 6.97 7.43 2okjA1 GLN 167 HE22 0.11 -0.06 0.12 -0.04 7.69 7.82 2okjA1 ILE 168 H -0.00 0.37 -0.22 -0.55 8.25 7.85 2okjA1 ILE 168 HA 0.05 0.07 0.51 -0.75 4.18 4.05 2okjA1 ILE 168 HB 0.04 0.07 0.18 -0.04 1.89 2.13 2okjA1 ILE 168 HG12 -0.01 0.18 -0.12 -0.04 1.49 1.49 2okjA1 ILE 168 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.03 2okjA1 ILE 168 HG23 0.14 -0.00 -0.11 -0.04 0.93 0.92 2okjA1 ILE 168 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.86 2okjA1 LEU 169 H 0.02 0.55 -0.10 -0.55 8.37 8.30 2okjA1 LEU 169 HA -0.07 0.02 0.50 -0.75 4.35 4.04 2okjA1 LEU 169 HB2 -0.07 0.11 0.18 -0.04 1.64 1.82 2okjA1 LEU 169 HB3 -0.12 -0.01 0.02 -0.04 1.64 1.49 2okjA1 LEU 169 HG -0.02 0.12 0.09 -0.04 1.64 1.78 2okjA1 LEU 169 HD13 -0.48 -0.03 -0.02 -0.04 0.93 0.35 2okjA1 LEU 169 HD23 -0.47 0.02 -0.07 -0.04 0.89 0.32 2okjA1 VAL 170 H -0.00 0.43 -0.21 -0.55 8.24 7.90 2okjA1 VAL 170 HA -0.03 0.02 0.52 -0.75 4.13 3.88 2okjA1 VAL 170 HB 0.03 0.08 0.22 -0.04 2.12 2.41 2okjA1 VAL 170 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 2okjA1 VAL 170 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 2okjA1 ASP 171 H 0.05 0.52 -0.13 -0.55 8.40 8.29 2okjA1 ASP 171 HA 0.11 0.03 0.44 -0.75 4.63 4.47 2okjA1 ASP 171 HB2 0.09 0.11 0.20 -0.04 2.71 3.07 2okjA1 ASP 171 HB3 0.21 -0.04 0.03 -0.04 2.70 2.86 2okjA1 CYS 172 H -0.02 0.42 -0.25 -0.55 8.50 8.10 2okjA1 CYS 172 HA -0.05 0.03 0.50 -0.75 4.58 4.31 2okjA1 CYS 172 HB2 -0.08 0.17 0.20 -0.04 2.97 3.21 2okjA1 CYS 172 HB3 -0.10 -0.04 -0.00 -0.04 2.97 2.78 2okjA1 ARG 173 H -0.09 0.49 -0.09 -0.55 8.46 8.22 2okjA1 ARG 173 HA -0.10 0.01 0.40 -0.75 4.34 3.90 2okjA1 ARG 173 HB2 -0.09 0.11 0.21 -0.04 1.90 2.09 2okjA1 ARG 173 HB3 -0.09 -0.02 -0.00 -0.04 1.80 1.65 2okjA1 ARG 173 HG2 -0.06 -0.05 0.06 -0.04 1.67 1.58 2okjA1 ARG 173 HG3 -0.08 0.18 0.10 -0.04 1.67 1.84 2okjA1 ARG 173 HD2 -0.05 -0.00 0.00 -0.04 3.22 3.13 2okjA1 ARG 173 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.13 2okjA1 ASP 174 H -0.23 0.60 -0.14 -0.55 8.40 8.09 2okjA1 ASP 174 HA -0.30 0.03 0.41 -0.75 4.63 4.03 2okjA1 ASP 174 HB2 -0.91 0.06 0.09 -0.04 2.71 1.91 2okjA1 ASP 174 HB3 -1.15 -0.02 -0.07 -0.04 2.70 1.42 2okjA1 THR 175 H -0.27 0.50 -0.21 -0.55 8.28 7.75 2okjA1 THR 175 HA -0.01 0.01 0.38 -0.75 4.39 4.02 2okjA1 THR 175 HB -0.06 0.10 0.17 -0.04 4.32 4.48 2okjA1 THR 175 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 2okjA1 LEU 176 H -0.15 0.44 -0.23 -0.55 8.37 7.88 2okjA1 LEU 176 HA -0.16 0.01 0.43 -0.75 4.35 3.88 2okjA1 LEU 176 HB2 -0.14 0.12 0.08 -0.04 1.64 1.66 2okjA1 LEU 176 HB3 -0.27 -0.03 -0.01 -0.04 1.64 1.29 2okjA1 LEU 176 HG -0.23 0.03 0.01 -0.04 1.64 1.40 2okjA1 LEU 176 HD13 -0.23 -0.02 -0.09 -0.04 0.93 0.55 2okjA1 LEU 176 HD23 -0.84 -0.02 -0.04 -0.04 0.89 -0.05 2okjA1 LYS 177 H -0.17 0.30 -0.29 -0.55 8.42 7.70 2okjA1 LYS 177 HA -0.13 0.02 0.42 -0.75 4.32 3.87 2okjA1 LYS 177 HB2 -0.26 0.04 0.12 -0.04 1.87 1.72 2okjA1 LYS 177 HB3 -0.59 0.10 0.16 -0.04 1.79 1.43 2okjA1 LYS 177 HG2 -0.86 0.03 -0.14 -0.04 1.46 0.45 2okjA1 LYS 177 HG3 -0.29 -0.04 0.05 -0.04 1.46 1.14 2okjA1 LYS 177 HD2 -0.24 -0.04 -0.03 -0.04 1.69 1.34 2okjA1 LYS 177 HD3 -0.55 -0.00 -0.03 -0.04 1.68 1.06 2okjA1 LYS 177 HE2 -0.16 -0.00 -0.01 -0.04 2.99 2.78 2okjA1 LYS 177 HE3 -0.10 -0.06 -0.02 -0.04 2.99 2.77 2okjA1 TYR 178 H -0.04 0.36 -0.28 -0.55 8.29 7.77 2okjA1 TYR 178 HA 0.06 0.18 0.71 -0.75 4.56 4.76 2okjA1 TYR 178 HB2 0.01 0.04 0.05 -0.04 3.06 3.12 2okjA1 TYR 178 HB3 0.07 -0.06 0.14 -0.04 2.98 3.08 2okjA1 TYR 178 HD2 -0.01 0.12 -0.02 -0.04 7.15 7.20 2okjA1 TYR 178 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.72 2okjA1 GLY 179 H 0.05 0.21 -0.42 -0.55 8.43 7.72 2okjA1 GLY 179 HA2 0.08 0.06 0.71 -0.51 4.01 4.34 2okjA1 GLY 179 HA3 0.04 -0.00 0.30 -0.51 4.01 3.84 2okjA1 VAL 180 H 0.02 0.06 0.14 -0.55 8.24 7.92 2okjA1 VAL 180 HA 0.01 0.30 0.85 -0.75 4.13 4.53 2okjA1 VAL 180 HB -0.04 -0.10 0.07 -0.04 2.12 2.01 2okjA1 VAL 180 HG13 -0.06 -0.00 -0.23 -0.04 0.97 0.64 2okjA1 VAL 180 HG23 0.08 -0.00 -0.08 -0.04 0.95 0.91 2okjA1 ARG 181 H -0.08 0.84 0.28 -0.55 8.46 8.95 2okjA1 ARG 181 HA -0.04 0.02 0.72 -0.75 4.34 4.28 2okjA1 ARG 181 HB2 -0.09 0.17 0.32 -0.04 1.90 2.26 2okjA1 ARG 181 HB3 -0.16 -0.16 0.13 -0.04 1.80 1.57 2okjA1 ARG 181 HG2 -0.30 -0.09 -0.02 -0.04 1.67 1.21 2okjA1 ARG 181 HG3 -0.04 0.12 -0.04 -0.04 1.67 1.67 2okjA1 ARG 181 HD2 -0.06 0.30 0.00 -0.04 3.22 3.43 2okjA1 ARG 181 HD3 -0.23 -0.07 -0.06 -0.04 3.22 2.82 2okjA1 THR 182 H -0.23 0.29 0.18 -0.55 8.28 7.97 2okjA1 THR 182 HA -1.54 0.12 0.40 -0.75 4.39 2.62 2okjA1 THR 182 HB -0.28 0.03 0.13 -0.04 4.32 4.16 2okjA1 THR 182 HG23 -0.44 0.04 -0.03 -0.04 1.22 0.75 2okjA1 GLY 183 H -0.21 0.08 -0.32 -0.55 8.43 7.43 2okjA1 GLY 183 HA2 -0.12 -0.09 0.62 -0.51 4.01 3.92 2okjA1 GLY 183 HA3 -0.27 0.01 0.14 -0.51 4.01 3.38 2okjA1 HIS 184 H -0.11 0.21 -0.28 -0.55 8.41 7.67 2okjA1 HIS 184 HA -0.25 0.41 0.42 -0.75 4.63 4.46 2okjA1 HIS 184 HB2 -0.18 0.08 0.17 -0.04 3.26 3.29 2okjA1 HIS 184 HB3 -0.07 -0.13 0.06 -0.04 3.20 3.01 2okjA1 HIS 184 HD2 -0.15 0.03 -0.13 -0.04 6.97 6.68 2okjA1 HIS 184 HE1 -0.13 -0.01 0.04 -0.04 7.75 7.61 2okjA1 PRO 185 HA -0.06 -0.03 0.27 -0.51 4.44 4.11 2okjA1 PRO 185 HB2 -0.09 -0.00 -0.02 -0.04 2.28 2.12 2okjA1 PRO 185 HB3 -0.03 0.10 -0.05 -0.04 2.02 2.00 2okjA1 PRO 185 HG2 -0.21 0.03 0.00 -0.04 2.03 1.81 2okjA1 PRO 185 HG3 -0.09 0.02 0.07 -0.04 2.03 2.00 2okjA1 PRO 185 HD2 -1.01 0.16 0.14 -0.04 3.68 2.92 2okjA1 PRO 185 HD3 -0.44 0.31 0.25 -0.04 3.65 3.73 2okjA1 ARG 186 H 0.45 0.15 -0.42 -0.55 8.46 8.09 2okjA1 ARG 186 HA -0.46 0.16 0.77 -0.75 4.34 4.06 2okjA1 ARG 186 HB2 0.12 0.13 0.12 -0.04 1.90 2.23 2okjA1 ARG 186 HB3 0.11 -0.03 0.29 -0.04 1.80 2.14 2okjA1 ARG 186 HG2 0.24 -0.00 0.05 -0.04 1.67 1.92 2okjA1 ARG 186 HG3 0.06 -0.12 -0.20 -0.04 1.67 1.37 2okjA1 ARG 186 HD2 -0.07 0.12 0.07 -0.04 3.22 3.30 2okjA1 ARG 186 HD3 -0.40 0.06 0.05 -0.04 3.22 2.89 2okjA1 PHE 187 H -0.10 0.60 -0.33 -0.55 8.34 7.97 2okjA1 PHE 187 HA -0.18 -0.00 0.91 -0.75 4.62 4.59 2okjA1 PHE 187 HB2 -0.10 0.09 0.11 -0.04 3.15 3.20 2okjA1 PHE 187 HB3 -0.13 0.14 0.13 -0.04 3.06 3.16 2okjA1 PHE 187 HD2 -0.05 0.07 -0.00 -0.04 7.28 7.25 2okjA1 PHE 187 HE2 -0.01 0.08 -0.04 -0.04 7.38 7.37 2okjA1 PHE 187 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 2okjA1 PHE 188 H -0.27 0.54 0.25 -0.55 8.34 8.31 2okjA1 PHE 188 HA -0.13 0.19 0.88 -0.75 4.62 4.81 2okjA1 PHE 188 HB2 -0.06 0.07 0.22 -0.04 3.15 3.34 2okjA1 PHE 188 HB3 -0.03 -0.05 0.34 -0.04 3.06 3.28 2okjA1 PHE 188 HD2 0.04 0.08 0.05 -0.04 7.28 7.41 2okjA1 PHE 188 HE2 0.10 -0.04 0.03 -0.04 7.38 7.42 2okjA1 PHE 188 HZ 0.09 -0.09 -0.05 -0.04 7.32 7.22 2okjA1 ASN 189 H -1.25 0.07 -0.10 -0.55 8.53 6.70 2okjA1 ASN 189 HA -0.20 -0.04 0.17 -0.75 4.76 3.94 2okjA1 ASN 189 HB2 -0.60 -0.02 -0.07 -0.04 2.88 2.15 2okjA1 ASN 189 HB3 -0.55 0.02 -0.09 -0.04 2.79 2.13 2okjA1 ASN 189 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 2okjA1 ASN 189 HD22 0.01 -0.01 -0.15 -0.04 7.74 7.54 2okjA1 GLN 190 H -0.34 0.15 -0.24 -0.55 8.47 7.49 2okjA1 GLN 190 HA -0.12 0.19 0.84 -0.75 4.36 4.52 2okjA1 GLN 190 HB2 0.11 0.23 -0.09 -0.04 2.15 2.37 2okjA1 GLN 190 HB3 0.01 -0.18 0.10 -0.04 2.02 1.91 2okjA1 GLN 190 HG2 0.12 -0.08 -0.24 -0.04 2.40 2.16 2okjA1 GLN 190 HG3 0.19 0.03 -0.05 -0.04 2.39 2.51 2okjA1 GLN 190 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 2okjA1 GLN 190 HE22 -0.01 -0.11 0.03 -0.04 7.69 7.56 2okjA1 LEU 191 H -0.18 0.06 0.08 -0.55 8.37 7.78 2okjA1 LEU 191 HA -0.48 0.17 0.51 -0.75 4.35 3.79 2okjA1 LEU 191 HB2 -0.37 -0.11 0.08 -0.04 1.64 1.21 2okjA1 LEU 191 HB3 -0.56 0.04 -0.09 -0.04 1.64 1.00 2okjA1 LEU 191 HG -3.10 0.04 -0.00 -0.04 1.64 -1.46 2okjA1 LEU 191 HD13 -0.66 0.06 -0.09 -0.04 0.93 0.20 2okjA1 LEU 191 HD23 -0.76 -0.03 -0.02 -0.04 0.89 0.04 2okjA1 SER 192 H 0.03 -0.03 -0.13 -0.55 8.46 7.78 2okjA1 SER 192 HA 0.18 0.25 0.89 -0.75 4.49 5.06 2okjA1 SER 192 HB2 0.14 -0.11 0.12 -0.04 3.95 4.06 2okjA1 SER 192 HB3 0.18 0.19 0.03 -0.04 3.93 4.30 2okjA1 THR 193 H 0.18 0.30 0.04 -0.55 8.28 8.25 2okjA1 THR 193 HA 0.24 0.18 0.82 -0.75 4.39 4.87 2okjA1 THR 193 HB 0.25 0.16 0.09 -0.04 4.32 4.78 2okjA1 THR 193 HG23 0.17 0.00 -0.33 -0.04 1.22 1.02 2okjA1 GLY 194 H 0.06 0.77 0.31 -0.55 8.43 9.02 2okjA1 GLY 194 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 2okjA1 GLY 194 HA3 0.07 0.13 0.71 -0.51 4.01 4.41 2okjA1 LEU 195 H 0.04 0.24 0.11 -0.55 8.37 8.21 2okjA1 LEU 195 HA 0.04 0.15 0.80 -0.75 4.35 4.59 2okjA1 LEU 195 HB2 -0.06 -0.01 -0.11 -0.04 1.64 1.42 2okjA1 LEU 195 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 2okjA1 LEU 195 HG 0.08 -0.05 -0.30 -0.04 1.64 1.33 2okjA1 LEU 195 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2okjA1 LEU 195 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 2okjA1 ASP 196 H 0.05 0.25 0.03 -0.55 8.40 8.19 2okjA1 ASP 196 HA 0.05 0.15 0.75 -0.75 4.63 4.82 2okjA1 ASP 196 HB2 0.06 0.32 0.12 -0.04 2.71 3.16 2okjA1 ASP 196 HB3 0.03 -0.13 0.18 -0.04 2.70 2.74 2okjA1 ILE 197 H -0.02 0.26 0.21 -0.55 8.25 8.15 2okjA1 ILE 197 HA -0.09 0.11 0.30 -0.75 4.18 3.74 2okjA1 ILE 197 HB -0.08 -0.01 0.14 -0.04 1.89 1.90 2okjA1 ILE 197 HG12 -0.08 0.06 0.14 -0.04 1.49 1.57 2okjA1 ILE 197 HG13 -0.14 0.05 0.05 -0.04 1.21 1.12 2okjA1 ILE 197 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.73 2okjA1 ILE 197 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2okjA1 ILE 198 H -0.06 0.15 -0.03 -0.55 8.25 7.76 2okjA1 ILE 198 HA -0.06 0.11 0.51 -0.75 4.18 3.97 2okjA1 ILE 198 HB -0.05 0.01 0.03 -0.04 1.89 1.84 2okjA1 ILE 198 HG12 -0.07 -0.06 0.07 -0.04 1.49 1.39 2okjA1 ILE 198 HG13 -0.08 0.10 0.01 -0.04 1.21 1.20 2okjA1 ILE 198 HG23 -0.06 0.03 -0.22 -0.04 0.93 0.64 2okjA1 ILE 198 HD13 -0.05 0.02 -0.03 -0.04 0.88 0.77 2okjA1 GLY 199 H -0.02 0.09 -0.28 -0.55 8.43 7.67 2okjA1 GLY 199 HA2 0.02 0.08 0.46 -0.51 4.01 4.06 2okjA1 GLY 199 HA3 0.02 0.09 0.28 -0.51 4.01 3.88 2okjA1 LEU 200 H -0.12 0.52 -0.21 -0.55 8.37 8.02 2okjA1 LEU 200 HA -0.24 0.03 0.44 -0.75 4.35 3.83 2okjA1 LEU 200 HB2 -0.20 0.06 0.03 -0.04 1.64 1.49 2okjA1 LEU 200 HB3 -0.38 0.13 0.13 -0.04 1.64 1.48 2okjA1 LEU 200 HG -1.62 -0.04 -0.21 -0.04 1.64 -0.27 2okjA1 LEU 200 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 2okjA1 LEU 200 HD23 -0.28 0.01 -0.06 -0.04 0.89 0.51 2okjA1 ALA 201 H -0.26 0.58 -0.05 -0.55 8.40 8.12 2okjA1 ALA 201 HA -0.25 0.03 0.46 -0.75 4.34 3.82 2okjA1 ALA 201 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 2okjA1 GLY 202 H 0.01 0.64 -0.18 -0.55 8.43 8.35 2okjA1 GLY 202 HA2 0.51 -0.01 0.30 -0.51 4.01 4.30 2okjA1 GLY 202 HA3 0.15 0.03 0.24 -0.51 4.01 3.92 2okjA1 GLU 203 H 0.04 0.55 -0.21 -0.55 8.60 8.44 2okjA1 GLU 203 HA 0.15 -0.04 0.48 -0.75 4.29 4.13 2okjA1 GLU 203 HB2 0.00 0.18 0.21 -0.04 2.09 2.43 2okjA1 GLU 203 HB3 0.17 -0.02 -0.01 -0.04 1.99 2.09 2okjA1 GLU 203 HG2 0.07 0.01 0.05 -0.04 2.34 2.43 2okjA1 GLU 203 HG3 0.05 -0.02 -0.03 -0.04 2.34 2.30 2okjA1 TRP 204 H 0.17 0.57 -0.11 -0.55 7.97 8.05 2okjA1 TRP 204 HA 0.04 0.02 0.43 -0.75 4.62 4.36 2okjA1 TRP 204 HB2 0.07 0.12 0.17 -0.04 3.23 3.55 2okjA1 TRP 204 HB3 0.04 -0.05 0.02 -0.04 3.23 3.20 2okjA1 TRP 204 HD1 0.03 -0.07 -0.10 -0.04 7.22 7.04 2okjA1 TRP 204 HE1 0.01 -0.00 -0.04 -0.04 10.20 10.13 2okjA1 TRP 204 HE3 0.04 -0.01 -0.02 -0.04 7.59 7.56 2okjA1 TRP 204 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.37 2okjA1 TRP 204 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.07 2okjA1 TRP 204 HH2 0.02 0.01 -0.07 -0.04 7.19 7.11 2okjA1 LEU 205 H 0.27 0.50 -0.17 -0.55 8.37 8.43 2okjA1 LEU 205 HA 0.10 0.06 0.53 -0.75 4.35 4.29 2okjA1 LEU 205 HB2 0.18 0.05 0.07 -0.04 1.64 1.90 2okjA1 LEU 205 HB3 0.12 0.06 0.10 -0.04 1.64 1.88 2okjA1 LEU 205 HG -0.05 -0.01 0.02 -0.04 1.64 1.56 2okjA1 LEU 205 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 2okjA1 LEU 205 HD23 -0.66 -0.02 -0.21 -0.04 0.89 -0.04 2okjA1 THR 206 H 0.12 0.58 -0.06 -0.55 8.28 8.37 2okjA1 THR 206 HA -0.15 -0.05 0.43 -0.75 4.39 3.87 2okjA1 THR 206 HB 0.05 0.17 0.20 -0.04 4.32 4.69 2okjA1 THR 206 HG23 -0.33 0.04 0.04 -0.04 1.22 0.92 2okjA1 SER 207 H 0.10 0.57 -0.14 -0.55 8.46 8.45 2okjA1 SER 207 HA 0.05 -0.02 0.46 -0.75 4.49 4.24 2okjA1 SER 207 HB2 0.10 0.13 0.11 -0.04 3.95 4.25 2okjA1 SER 207 HB3 0.06 -0.03 0.04 -0.04 3.93 3.96 2okjA1 THR 208 H 0.05 0.30 -0.30 -0.55 8.28 7.78 2okjA1 THR 208 HA 0.01 0.04 0.52 -0.75 4.39 4.21 2okjA1 THR 208 HB 0.03 0.07 0.15 -0.04 4.32 4.53 2okjA1 THR 208 HG23 0.01 -0.03 -0.00 -0.04 1.22 1.16 2okjA1 ALA 209 H 0.01 0.48 -0.06 -0.55 8.40 8.28 2okjA1 ALA 209 HA 0.01 0.03 0.50 -0.75 4.34 4.12 2okjA1 ALA 209 HB3 0.10 -0.03 0.09 -0.04 1.41 1.54 2okjA1 ASN 210 H -0.02 0.45 -0.16 -0.55 8.53 8.26 2okjA1 ASN 210 HA -0.03 -0.07 0.38 -0.75 4.76 4.28 2okjA1 ASN 210 HB2 0.01 0.34 -0.00 -0.04 2.88 3.18 2okjA1 ASN 210 HB3 -0.00 0.04 -0.10 -0.04 2.79 2.69 2okjA1 ASN 210 HD21 0.01 -0.07 0.00 -0.04 7.03 6.92 2okjA1 ASN 210 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 2okjA1 THR 211 H -0.10 0.08 0.08 -0.55 8.28 7.80 2okjA1 THR 211 HA -0.05 0.17 0.86 -0.75 4.39 4.62 2okjA1 THR 211 HB 0.01 0.22 -0.12 -0.04 4.32 4.38 2okjA1 THR 211 HG23 0.11 -0.05 -0.11 -0.04 1.22 1.14 2okjA1 ASN 212 H -0.18 0.17 0.16 -0.55 8.53 8.14 2okjA1 ASN 212 HA -0.27 0.27 0.86 -0.75 4.76 4.86 2okjA1 ASN 212 HB2 -0.73 0.05 0.14 -0.04 2.88 2.29 2okjA1 ASN 212 HB3 -1.60 -0.19 0.05 -0.04 2.79 1.00 2okjA1 ASN 212 HD21 -0.07 0.05 -0.03 -0.04 7.03 6.94 2okjA1 ASN 212 HD22 -0.17 0.04 0.00 -0.04 7.74 7.57 2okjA1 MET 213 H -0.20 0.49 0.26 -0.55 8.47 8.47 2okjA1 MET 213 HA -0.00 0.12 0.51 -0.75 4.52 4.40 2okjA1 MET 213 HB2 0.01 0.05 -0.00 -0.04 2.15 2.17 2okjA1 MET 213 HB3 0.08 -0.00 0.02 -0.04 2.03 2.08 2okjA1 MET 213 HG2 -0.10 0.05 -0.29 -0.04 2.63 2.25 2okjA1 MET 213 HG3 -0.01 0.00 -0.08 -0.04 2.56 2.43 2okjA1 MET 213 HE3 0.10 0.04 -0.09 -0.04 2.10 2.11 2okjA1 PHE 214 H -0.41 0.03 -0.26 -0.55 8.34 7.14 2okjA1 PHE 214 HA 0.15 0.08 0.11 -0.75 4.62 4.20 2okjA1 PHE 214 HB2 0.14 -0.01 0.06 -0.04 3.15 3.30 2okjA1 PHE 214 HB3 0.12 0.25 0.07 -0.04 3.06 3.46 2okjA1 PHE 214 HD2 0.06 0.10 -0.24 -0.04 7.28 7.16 2okjA1 PHE 214 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.30 2okjA1 PHE 214 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 2okjA1 THR 215 H 0.39 0.22 -0.22 -0.55 8.28 8.12 2okjA1 THR 215 HA 0.32 0.14 0.99 -0.75 4.39 5.08 2okjA1 THR 215 HB 0.26 -0.13 0.13 -0.04 4.32 4.54 2okjA1 THR 215 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 2okjA1 TYR 216 H 0.40 0.23 0.11 -0.55 8.29 8.47 2okjA1 TYR 216 HA 0.02 0.13 0.41 -0.75 4.56 4.36 2okjA1 TYR 216 HB2 0.13 0.27 0.03 -0.04 3.06 3.45 2okjA1 TYR 216 HB3 -0.05 -0.05 -0.04 -0.04 2.98 2.79 2okjA1 TYR 216 HD2 -0.60 0.01 -0.11 -0.04 7.15 6.41 2okjA1 TYR 216 HE2 -0.30 0.05 0.00 -0.04 6.85 6.56 2okjA1 GLU 217 H 0.24 0.04 -0.19 -0.55 8.60 8.15 2okjA1 GLU 217 HA -0.08 0.08 0.33 -0.75 4.29 3.86 2okjA1 GLU 217 HB2 0.34 -0.03 0.06 -0.04 2.09 2.43 2okjA1 GLU 217 HB3 0.15 -0.02 0.00 -0.04 1.99 2.08 2okjA1 GLU 217 HG2 0.08 0.06 -0.15 -0.04 2.34 2.28 2okjA1 GLU 217 HG3 0.16 -0.00 0.03 -0.04 2.34 2.48 2okjA1 ILE 218 H 0.05 0.08 -0.32 -0.55 8.25 7.51 2okjA1 ILE 218 HA -0.06 0.29 1.02 -0.75 4.18 4.67 2okjA1 ILE 218 HB 0.01 0.06 0.19 -0.04 1.89 2.11 2okjA1 ILE 218 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.44 2okjA1 ILE 218 HG13 0.12 -0.02 0.04 -0.04 1.21 1.31 2okjA1 ILE 218 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.84 2okjA1 ILE 218 HD13 0.15 0.01 -0.04 -0.04 0.88 0.96 2okjA1 ALA 219 H -0.11 0.17 -0.26 -0.55 8.40 7.65 2okjA1 ALA 219 HA -0.10 0.15 0.66 -0.75 4.34 4.29 2okjA1 ALA 219 HB3 0.09 0.04 0.06 -0.04 1.41 1.56 2okjA1 PRO 220 HA -1.09 0.06 0.34 -0.51 4.44 3.24 2okjA1 PRO 220 HB2 -0.52 0.00 0.01 -0.04 2.28 1.73 2okjA1 PRO 220 HB3 -1.25 0.11 0.10 -0.04 2.02 0.94 2okjA1 PRO 220 HG2 -0.37 -0.09 0.09 -0.04 2.03 1.62 2okjA1 PRO 220 HG3 -0.37 0.12 0.04 -0.04 2.03 1.78 2okjA1 PRO 220 HD2 -0.30 0.14 -0.12 -0.04 3.68 3.37 2okjA1 PRO 220 HD3 -0.36 0.26 -0.17 -0.04 3.65 3.34 2okjA1 VAL 221 H -0.44 0.18 -0.06 -0.55 8.24 7.37 2okjA1 VAL 221 HA -0.24 0.12 0.43 -0.75 4.13 3.68 2okjA1 VAL 221 HB -0.79 -0.01 0.07 -0.04 2.12 1.35 2okjA1 VAL 221 HG13 -0.39 0.01 -0.09 -0.04 0.97 0.45 2okjA1 VAL 221 HG23 -0.32 0.03 0.03 -0.04 0.95 0.65 2okjA1 PHE 222 H -0.50 0.14 -0.19 -0.55 8.34 7.24 2okjA1 PHE 222 HA -0.13 0.01 0.34 -0.75 4.62 4.08 2okjA1 PHE 222 HB2 -0.10 0.15 0.04 -0.04 3.15 3.21 2okjA1 PHE 222 HB3 -0.08 -0.09 0.02 -0.04 3.06 2.87 2okjA1 PHE 222 HD2 -0.10 0.02 -0.03 -0.04 7.28 7.13 2okjA1 PHE 222 HE2 -0.32 0.07 -0.03 -0.04 7.38 7.06 2okjA1 PHE 222 HZ -0.31 0.08 -0.04 -0.04 7.32 7.01 2okjA1 VAL 223 H 0.05 0.61 -0.15 -0.55 8.24 8.20 2okjA1 VAL 223 HA 0.14 0.01 0.49 -0.75 4.13 4.02 2okjA1 VAL 223 HB 0.20 0.11 0.14 -0.04 2.12 2.53 2okjA1 VAL 223 HG13 0.31 0.02 -0.06 -0.04 0.97 1.20 2okjA1 VAL 223 HG23 0.16 0.02 -0.06 -0.04 0.95 1.03 2okjA1 LEU 224 H 0.05 0.40 -0.17 -0.55 8.37 8.11 2okjA1 LEU 224 HA 0.13 0.06 0.48 -0.75 4.35 4.26 2okjA1 LEU 224 HB2 -0.04 0.11 0.18 -0.04 1.64 1.85 2okjA1 LEU 224 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 2okjA1 LEU 224 HG 0.17 0.25 0.16 -0.04 1.64 2.17 2okjA1 LEU 224 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 2okjA1 LEU 224 HD23 0.04 -0.02 0.00 -0.04 0.89 0.88 2okjA1 MET 225 H -0.08 0.54 -0.05 -0.55 8.47 8.33 2okjA1 MET 225 HA -0.14 0.04 0.44 -0.75 4.52 4.11 2okjA1 MET 225 HB2 -0.09 0.06 0.13 -0.04 2.15 2.20 2okjA1 MET 225 HB3 -0.24 -0.07 -0.07 -0.04 2.03 1.61 2okjA1 MET 225 HG2 -1.53 -0.00 -0.00 -0.04 2.63 1.06 2okjA1 MET 225 HG3 -0.52 0.13 0.02 -0.04 2.56 2.16 2okjA1 MET 225 HE3 -1.27 0.01 -0.07 -0.04 2.10 0.74 2okjA1 GLU 226 H 0.07 0.53 -0.24 -0.55 8.60 8.41 2okjA1 GLU 226 HA 0.18 -0.04 0.43 -0.75 4.29 4.10 2okjA1 GLU 226 HB2 0.10 -0.02 0.14 -0.04 2.09 2.26 2okjA1 GLU 226 HB3 0.15 0.20 0.16 -0.04 1.99 2.47 2okjA1 GLU 226 HG2 0.28 0.09 -0.14 -0.04 2.34 2.52 2okjA1 GLU 226 HG3 0.53 -0.08 0.02 -0.04 2.34 2.77 2okjA1 GLN 227 H 0.12 0.47 -0.13 -0.55 8.47 8.39 2okjA1 GLN 227 HA 0.12 0.03 0.40 -0.75 4.36 4.15 2okjA1 GLN 227 HB2 0.13 0.03 0.12 -0.04 2.15 2.39 2okjA1 GLN 227 HB3 0.12 0.09 0.20 -0.04 2.02 2.39 2okjA1 GLN 227 HG2 0.08 0.01 -0.25 -0.04 2.40 2.20 2okjA1 GLN 227 HG3 0.07 0.00 0.00 -0.04 2.39 2.42 2okjA1 GLN 227 HE21 0.18 -0.05 -0.03 -0.04 6.97 7.04 2okjA1 GLN 227 HE22 0.07 0.03 -0.01 -0.04 7.69 7.74 2okjA1 ILE 228 H 0.08 0.61 -0.08 -0.55 8.25 8.30 2okjA1 ILE 228 HA 0.04 0.05 0.44 -0.75 4.18 3.95 2okjA1 ILE 228 HB 0.08 0.05 0.16 -0.04 1.89 2.14 2okjA1 ILE 228 HG12 0.05 0.27 0.08 -0.04 1.49 1.85 2okjA1 ILE 228 HG13 0.06 -0.06 -0.02 -0.04 1.21 1.15 2okjA1 ILE 228 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.77 2okjA1 ILE 228 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2okjA1 THR 229 H 0.09 0.57 -0.14 -0.55 8.28 8.26 2okjA1 THR 229 HA -0.16 0.02 0.38 -0.75 4.39 3.88 2okjA1 THR 229 HB 0.23 0.02 0.10 -0.04 4.32 4.64 2okjA1 THR 229 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 2okjA1 LEU 230 H 0.18 0.72 -0.05 -0.55 8.37 8.67 2okjA1 LEU 230 HA 0.08 -0.04 0.35 -0.75 4.35 3.99 2okjA1 LEU 230 HB2 0.12 0.14 0.04 -0.04 1.64 1.90 2okjA1 LEU 230 HB3 0.09 0.01 -0.16 -0.04 1.64 1.53 2okjA1 LEU 230 HG 0.33 0.05 -0.01 -0.04 1.64 1.97 2okjA1 LEU 230 HD13 0.14 -0.04 -0.30 -0.04 0.93 0.69 2okjA1 LEU 230 HD23 -0.27 -0.03 -0.17 -0.04 0.89 0.38 2okjA1 LYS 231 H 0.07 0.45 -0.29 -0.55 8.42 8.09 2okjA1 LYS 231 HA 0.10 0.10 0.43 -0.75 4.32 4.20 2okjA1 LYS 231 HB2 0.07 0.09 0.06 -0.04 1.87 2.06 2okjA1 LYS 231 HB3 0.07 0.05 0.09 -0.04 1.79 1.96 2okjA1 LYS 231 HG2 0.03 0.09 0.16 -0.04 1.46 1.71 2okjA1 LYS 231 HG3 0.02 -0.03 -0.12 -0.04 1.46 1.29 2okjA1 LYS 231 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 2okjA1 LYS 231 HD3 0.03 -0.09 0.01 -0.04 1.68 1.58 2okjA1 LYS 231 HE2 0.03 -0.08 -0.06 -0.04 2.99 2.85 2okjA1 LYS 231 HE3 0.05 0.25 0.07 -0.04 2.99 3.32 2okjA1 LYS 232 H -0.01 0.43 -0.17 -0.55 8.42 8.12 2okjA1 LYS 232 HA 0.01 0.03 0.47 -0.75 4.32 4.07 2okjA1 LYS 232 HB2 -0.21 0.06 0.13 -0.04 1.87 1.80 2okjA1 LYS 232 HB3 -0.24 0.13 0.17 -0.04 1.79 1.81 2okjA1 LYS 232 HG2 -0.94 -0.05 -0.04 -0.04 1.46 0.39 2okjA1 LYS 232 HG3 0.05 -0.02 -0.16 -0.04 1.46 1.28 2okjA1 LYS 232 HD2 -0.02 0.00 0.04 -0.04 1.69 1.68 2okjA1 LYS 232 HD3 -0.19 0.02 0.02 -0.04 1.68 1.48 2okjA1 LYS 232 HE2 -0.35 -0.03 -0.01 -0.04 2.99 2.55 2okjA1 LYS 232 HE3 0.15 -0.00 -0.02 -0.04 2.99 3.08 2okjA1 MET 233 H 0.08 0.53 -0.20 -0.55 8.47 8.34 2okjA1 MET 233 HA 0.27 0.00 0.41 -0.75 4.52 4.45 2okjA1 MET 233 HB2 0.04 0.17 0.10 -0.04 2.15 2.42 2okjA1 MET 233 HB3 0.02 -0.07 -0.06 -0.04 2.03 1.88 2okjA1 MET 233 HG2 -0.37 -0.05 -0.05 -0.04 2.63 2.12 2okjA1 MET 233 HG3 0.17 0.17 -0.01 -0.04 2.56 2.86 2okjA1 MET 233 HE3 -0.92 -0.01 -0.10 -0.04 2.10 1.02 2okjA1 ARG 234 H 0.10 0.48 -0.25 -0.55 8.46 8.24 2okjA1 ARG 234 HA -0.16 -0.04 0.44 -0.75 4.34 3.83 2okjA1 ARG 234 HB2 0.18 0.20 0.09 -0.04 1.90 2.33 2okjA1 ARG 234 HB3 0.38 -0.02 -0.04 -0.04 1.80 2.08 2okjA1 ARG 234 HG2 0.22 -0.14 -0.02 -0.04 1.67 1.69 2okjA1 ARG 234 HG3 0.16 0.23 0.02 -0.04 1.67 2.04 2okjA1 ARG 234 HD2 0.58 -0.03 0.00 -0.04 3.22 3.73 2okjA1 ARG 234 HD3 0.35 0.14 0.05 -0.04 3.22 3.72 2okjA1 GLU 235 H 0.09 0.45 -0.24 -0.55 8.60 8.36 2okjA1 GLU 235 HA 0.09 0.22 0.43 -0.75 4.29 4.27 2okjA1 GLU 235 HB2 0.08 0.11 0.17 -0.04 2.09 2.41 2okjA1 GLU 235 HB3 0.07 -0.08 -0.01 -0.04 1.99 1.92 2okjA1 GLU 235 HG2 0.07 -0.06 -0.04 -0.04 2.34 2.27 2okjA1 GLU 235 HG3 0.08 0.21 0.01 -0.04 2.34 2.61 2okjA1 ILE 236 H 0.14 0.43 -0.20 -0.55 8.25 8.07 2okjA1 ILE 236 HA 0.08 0.03 0.39 -0.75 4.18 3.93 2okjA1 ILE 236 HB 0.37 0.05 0.10 -0.04 1.89 2.38 2okjA1 ILE 236 HG12 0.22 -0.03 -0.02 -0.04 1.49 1.61 2okjA1 ILE 236 HG13 0.21 0.05 0.01 -0.04 1.21 1.43 2okjA1 ILE 236 HG23 0.16 -0.01 -0.18 -0.04 0.93 0.85 2okjA1 ILE 236 HD13 0.52 -0.04 -0.12 -0.04 0.88 1.20 2okjA1 VAL 237 H -0.02 0.45 -0.24 -0.55 8.24 7.88 2okjA1 VAL 237 HA -0.26 -0.02 0.42 -0.75 4.13 3.52 2okjA1 VAL 237 HB -0.64 0.11 0.11 -0.04 2.12 1.66 2okjA1 VAL 237 HG13 -1.06 -0.04 -0.23 -0.04 0.97 -0.40 2okjA1 VAL 237 HG23 -0.24 0.01 -0.03 -0.04 0.95 0.64 2okjA1 GLY 238 H -0.08 0.32 -0.44 -0.55 8.43 7.69 2okjA1 GLY 238 HA2 0.02 0.08 0.24 -0.51 4.01 3.84 2okjA1 GLY 238 HA3 -0.00 0.01 0.78 -0.51 4.01 4.29 2okjA1 TRP 239 H 0.02 0.34 0.08 -0.55 7.97 7.86 2okjA1 TRP 239 HA 0.01 0.11 0.70 -0.75 4.62 4.69 2okjA1 TRP 239 HB2 0.04 0.07 -0.03 -0.04 3.23 3.27 2okjA1 TRP 239 HB3 0.02 -0.09 0.12 -0.04 3.23 3.24 2okjA1 TRP 239 HD1 -0.01 0.09 -0.15 -0.04 7.22 7.11 2okjA1 TRP 239 HE1 -0.04 0.07 -0.14 -0.04 10.20 10.05 2okjA1 TRP 239 HE3 0.05 0.06 -0.07 -0.04 7.59 7.58 2okjA1 TRP 239 HZ2 -0.02 -0.03 -0.43 -0.04 7.44 6.91 2okjA1 TRP 239 HZ3 0.07 -0.06 -0.44 -0.04 7.13 6.66 2okjA1 TRP 239 HH2 0.07 -0.01 -0.50 -0.04 7.19 6.71 2okjA1 SER 240 H 0.18 0.07 0.12 -0.55 8.46 8.29 2okjA1 SER 240 HA 0.10 0.00 0.38 -0.75 4.49 4.21 2okjA1 SER 240 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 2okjA1 SER 240 HB3 0.06 0.09 0.12 -0.04 3.93 4.16 2okjA1 SER 241 H 0.07 0.05 0.16 -0.55 8.46 8.19 2okjA1 SER 241 HA 0.08 0.19 0.59 -0.75 4.49 4.60 2okjA1 SER 241 HB2 0.05 -0.07 0.09 -0.04 3.95 3.98 2okjA1 SER 241 HB3 0.04 -0.02 0.04 -0.04 3.93 3.95 2okjA1 LYS 242 H 0.05 -0.03 -0.09 -0.55 8.42 7.80 2okjA1 LYS 242 HA 0.04 0.16 0.82 -0.75 4.32 4.58 2okjA1 LYS 242 HB2 0.02 -0.02 0.06 -0.04 1.87 1.90 2okjA1 LYS 242 HB3 0.03 -0.01 0.02 -0.04 1.79 1.78 2okjA1 LYS 242 HG2 0.03 -0.08 0.06 -0.04 1.46 1.42 2okjA1 LYS 242 HG3 0.02 0.04 -0.16 -0.04 1.46 1.31 2okjA1 LYS 242 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2okjA1 LYS 242 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2okjA1 LYS 242 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2okjA1 LYS 242 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2okjA1 ASP 243 H 0.03 0.05 0.12 -0.55 8.40 8.04 2okjA1 ASP 243 HA 0.02 0.01 0.35 -0.75 4.63 4.25 2okjA1 ASP 243 HB2 0.00 0.18 0.05 -0.04 2.71 2.91 2okjA1 ASP 243 HB3 0.00 -0.09 0.26 -0.04 2.70 2.83 2okjA1 GLY 244 H 0.00 -0.04 0.24 -0.55 8.43 8.09 2okjA1 GLY 244 HA2 -0.00 0.36 0.44 -0.51 4.01 4.30 2okjA1 GLY 244 HA3 0.13 0.14 0.62 -0.51 4.01 4.39 2okjA1 ASP 245 H 0.17 0.52 0.25 -0.55 8.40 8.78 2okjA1 ASP 245 HA 0.08 0.15 0.72 -0.75 4.63 4.83 2okjA1 ASP 245 HB2 0.06 -0.05 -0.45 -0.04 2.71 2.23 2okjA1 ASP 245 HB3 0.10 -0.02 -0.09 -0.04 2.70 2.65 2okjA1 GLY 246 H 0.06 0.23 0.20 -0.55 8.43 8.38 2okjA1 GLY 246 HA2 0.04 0.07 0.39 -0.51 4.01 4.01 2okjA1 GLY 246 HA3 0.05 0.13 0.74 -0.51 4.01 4.42 2okjA1 ILE 247 H -0.12 0.56 0.36 -0.55 8.25 8.50 2okjA1 ILE 247 HA 0.06 0.06 0.49 -0.75 4.18 4.04 2okjA1 ILE 247 HB -0.02 0.11 -0.13 -0.04 1.89 1.81 2okjA1 ILE 247 HG12 0.09 0.22 0.00 -0.04 1.49 1.76 2okjA1 ILE 247 HG13 0.13 -0.11 0.14 -0.04 1.21 1.33 2okjA1 ILE 247 HG23 -0.37 -0.01 -0.18 -0.04 0.93 0.32 2okjA1 ILE 247 HD13 0.11 0.00 -0.10 -0.04 0.88 0.85 2okjA1 PHE 248 H 0.32 0.13 0.15 -0.55 8.34 8.39 2okjA1 PHE 248 HA 0.05 0.23 1.05 -0.75 4.62 5.19 2okjA1 PHE 248 HB2 0.08 -0.04 0.14 -0.04 3.15 3.28 2okjA1 PHE 248 HB3 0.08 0.01 0.04 -0.04 3.06 3.15 2okjA1 PHE 248 HD2 0.07 -0.04 -0.09 -0.04 7.28 7.19 2okjA1 PHE 248 HE2 0.07 0.04 -0.12 -0.04 7.38 7.32 2okjA1 PHE 248 HZ 0.36 0.04 -0.14 -0.04 7.32 7.54 2okjA1 SER 249 H 0.17 0.74 0.36 -0.55 8.46 9.18 2okjA1 SER 249 HA 0.24 0.23 0.82 -0.75 4.49 5.02 2okjA1 SER 249 HB2 0.46 0.05 -0.11 -0.04 3.95 4.31 2okjA1 SER 249 HB3 0.16 0.02 -0.23 -0.04 3.93 3.84 2okjA1 PRO 250 HA 0.11 0.09 0.52 -0.51 4.44 4.65 2okjA1 PRO 250 HB2 0.06 0.04 0.21 -0.04 2.28 2.56 2okjA1 PRO 250 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 2okjA1 PRO 250 HG2 0.08 0.02 0.07 -0.04 2.03 2.17 2okjA1 PRO 250 HG3 0.10 0.09 0.08 -0.04 2.03 2.25 2okjA1 PRO 250 HD2 0.19 0.08 0.07 -0.04 3.68 3.99 2okjA1 PRO 250 HD3 0.18 0.17 0.16 -0.04 3.65 4.12 2okjA1 GLY 251 H 0.15 0.47 -0.14 -0.55 8.43 8.37 2okjA1 GLY 251 HA2 0.17 0.02 0.32 -0.51 4.01 4.02 2okjA1 GLY 251 HA3 0.09 0.24 0.81 -0.51 4.01 4.63 2okjA1 GLY 252 H 0.13 0.25 0.10 -0.55 8.43 8.36 2okjA1 GLY 252 HA2 0.08 0.10 0.38 -0.51 4.01 4.06 2okjA1 GLY 252 HA3 0.01 0.11 0.26 -0.51 4.01 3.88 2okjA1 ALA 253 H 0.01 0.13 -0.22 -0.55 8.40 7.77 2okjA1 ALA 253 HA -0.03 0.03 0.41 -0.75 4.34 4.00 2okjA1 ALA 253 HB3 -0.00 0.05 0.00 -0.04 1.41 1.42 2okjA1 ILE 254 H 0.06 0.17 -0.41 -0.55 8.25 7.53 2okjA1 ILE 254 HA 0.01 0.12 0.48 -0.75 4.18 4.04 2okjA1 ILE 254 HB 0.10 0.06 -0.17 -0.04 1.89 1.84 2okjA1 ILE 254 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.42 2okjA1 ILE 254 HG13 0.03 -0.12 -0.14 -0.04 1.21 0.93 2okjA1 ILE 254 HG23 0.02 0.01 -0.14 -0.04 0.93 0.79 2okjA1 ILE 254 HD13 0.03 0.07 -0.03 -0.04 0.88 0.91 2okjA1 SER 255 H 0.14 0.36 -0.22 -0.55 8.46 8.20 2okjA1 SER 255 HA 0.34 0.08 0.44 -0.75 4.49 4.60 2okjA1 SER 255 HB2 0.13 -0.02 0.08 -0.04 3.95 4.09 2okjA1 SER 255 HB3 0.15 0.04 -0.09 -0.04 3.93 3.99 2okjA1 ASN 256 H 0.09 0.65 -0.19 -0.55 8.53 8.53 2okjA1 ASN 256 HA -0.04 0.00 0.41 -0.75 4.76 4.38 2okjA1 ASN 256 HB2 0.03 0.14 0.08 -0.04 2.88 3.09 2okjA1 ASN 256 HB3 0.01 0.00 -0.15 -0.04 2.79 2.61 2okjA1 ASN 256 HD21 0.07 -0.08 -0.05 -0.04 7.03 6.93 2okjA1 ASN 256 HD22 0.05 -0.07 -0.10 -0.04 7.74 7.58 2okjA1 MET 257 H 0.01 0.34 -0.30 -0.55 8.47 7.97 2okjA1 MET 257 HA -0.08 0.02 0.35 -0.75 4.52 4.06 2okjA1 MET 257 HB2 -0.04 0.03 0.10 -0.04 2.15 2.20 2okjA1 MET 257 HB3 -0.08 0.10 0.12 -0.04 2.03 2.13 2okjA1 MET 257 HG2 -0.10 0.03 -0.17 -0.04 2.63 2.35 2okjA1 MET 257 HG3 -0.05 -0.02 0.01 -0.04 2.56 2.46 2okjA1 MET 257 HE3 -0.17 0.01 -0.07 -0.04 2.10 1.83 2okjA1 TYR 258 H 0.11 0.63 -0.15 -0.55 8.29 8.33 2okjA1 TYR 258 HA 0.00 0.07 0.40 -0.75 4.56 4.28 2okjA1 TYR 258 HB2 0.05 0.16 0.16 -0.04 3.06 3.38 2okjA1 TYR 258 HB3 0.06 -0.04 -0.13 -0.04 2.98 2.83 2okjA1 TYR 258 HD2 0.05 0.01 -0.12 -0.04 7.15 7.05 2okjA1 TYR 258 HE2 0.06 0.07 -0.04 -0.04 6.85 6.89 2okjA1 SER 259 H 0.06 0.40 -0.38 -0.55 8.46 7.99 2okjA1 SER 259 HA 0.12 0.02 0.25 -0.75 4.49 4.12 2okjA1 SER 259 HB2 0.17 -0.06 -0.03 -0.04 3.95 3.99 2okjA1 SER 259 HB3 -0.10 0.02 0.01 -0.04 3.93 3.83 2okjA1 ILE 260 H -0.17 0.39 -0.22 -0.55 8.25 7.69 2okjA1 ILE 260 HA -0.60 0.04 0.44 -0.75 4.18 3.30 2okjA1 ILE 260 HB -0.23 0.11 0.03 -0.04 1.89 1.77 2okjA1 ILE 260 HG12 -1.33 -0.03 -0.10 -0.04 1.49 -0.01 2okjA1 ILE 260 HG13 -0.41 0.07 -0.03 -0.04 1.21 0.79 2okjA1 ILE 260 HG23 -0.44 0.01 -0.16 -0.04 0.93 0.29 2okjA1 ILE 260 HD13 -0.29 -0.03 -0.13 -0.04 0.88 0.38 2okjA1 MET 261 H -0.06 0.45 -0.20 -0.55 8.47 8.11 2okjA1 MET 261 HA 0.05 0.07 0.38 -0.75 4.52 4.27 2okjA1 MET 261 HB2 0.01 0.06 0.14 -0.04 2.15 2.32 2okjA1 MET 261 HB3 0.01 0.03 -0.06 -0.04 2.03 1.97 2okjA1 MET 261 HG2 -0.00 0.02 -0.03 -0.04 2.63 2.58 2okjA1 MET 261 HG3 -0.03 0.10 0.00 -0.04 2.56 2.59 2okjA1 MET 261 HE3 -0.05 0.02 -0.08 -0.04 2.10 1.95 2okjA1 ALA 262 H -0.04 0.60 -0.16 -0.55 8.40 8.25 2okjA1 ALA 262 HA 0.03 0.06 0.31 -0.75 4.34 3.99 2okjA1 ALA 262 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 2okjA1 ALA 263 H -0.61 0.51 -0.18 -0.55 8.40 7.58 2okjA1 ALA 263 HA -0.85 0.00 0.43 -0.75 4.34 3.16 2okjA1 ALA 263 HB3 -0.68 0.02 0.06 -0.04 1.41 0.77 2okjA1 ARG 264 H 0.10 0.48 -0.33 -0.55 8.46 8.16 2okjA1 ARG 264 HA 0.23 0.03 0.41 -0.75 4.34 4.26 2okjA1 ARG 264 HB2 0.32 0.03 0.07 -0.04 1.90 2.28 2okjA1 ARG 264 HB3 0.15 0.12 0.10 -0.04 1.80 2.13 2okjA1 ARG 264 HG2 0.06 0.02 -0.19 -0.04 1.67 1.53 2okjA1 ARG 264 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 2okjA1 ARG 264 HD2 -0.23 -0.01 -0.07 -0.04 3.22 2.86 2okjA1 ARG 264 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 2okjA1 TYR 265 H 0.19 0.49 -0.19 -0.55 8.29 8.23 2okjA1 TYR 265 HA 0.05 0.03 0.28 -0.75 4.56 4.17 2okjA1 TYR 265 HB2 0.02 0.06 0.08 -0.04 3.06 3.19 2okjA1 TYR 265 HB3 0.03 0.03 0.07 -0.04 2.98 3.06 2okjA1 TYR 265 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.04 2okjA1 TYR 265 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2okjA1 LYS 266 H 0.15 0.46 -0.21 -0.55 8.42 8.26 2okjA1 LYS 266 HA 0.02 -0.01 0.42 -0.75 4.32 4.00 2okjA1 LYS 266 HB2 0.30 -0.10 0.07 -0.04 1.87 2.10 2okjA1 LYS 266 HB3 0.28 0.08 0.17 -0.04 1.79 2.28 2okjA1 LYS 266 HG2 0.37 -0.04 -0.05 -0.04 1.46 1.70 2okjA1 LYS 266 HG3 -0.19 0.08 -0.29 -0.04 1.46 1.02 2okjA1 LYS 266 HD2 0.29 -0.08 -0.01 -0.04 1.69 1.86 2okjA1 LYS 266 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.70 2okjA1 LYS 266 HE2 -0.10 0.05 0.02 -0.04 2.99 2.92 2okjA1 LYS 266 HE3 0.02 0.02 0.05 -0.04 2.99 3.04 2okjA1 TYR 267 H 0.27 0.40 -0.21 -0.55 8.29 8.20 2okjA1 TYR 267 HA -0.19 0.09 0.63 -0.75 4.56 4.33 2okjA1 TYR 267 HB2 0.11 0.09 0.15 -0.04 3.06 3.37 2okjA1 TYR 267 HB3 -0.66 -0.01 0.01 -0.04 2.98 2.27 2okjA1 TYR 267 HD2 0.14 0.10 0.09 -0.04 7.15 7.44 2okjA1 TYR 267 HE2 0.40 -0.02 0.04 -0.04 6.85 7.23 2okjA1 PHE 268 H 0.11 0.68 -0.06 -0.55 8.34 8.52 2okjA1 PHE 268 HA -0.04 0.16 0.90 -0.75 4.62 4.88 2okjA1 PHE 268 HB2 -0.11 0.04 0.19 -0.04 3.15 3.23 2okjA1 PHE 268 HB3 -0.08 -0.12 0.12 -0.04 3.06 2.94 2okjA1 PHE 268 HD2 -0.14 -0.04 -0.01 -0.04 7.28 7.05 2okjA1 PHE 268 HE2 -0.12 -0.01 -0.04 -0.04 7.38 7.16 2okjA1 PHE 268 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 2okjA1 PRO 269 HA -0.29 0.05 0.39 -0.51 4.44 4.08 2okjA1 PRO 269 HB2 -0.30 -0.06 0.00 -0.04 2.28 1.89 2okjA1 PRO 269 HB3 -0.84 0.17 0.12 -0.04 2.02 1.43 2okjA1 PRO 269 HG2 -0.13 -0.07 0.00 -0.04 2.03 1.79 2okjA1 PRO 269 HG3 -0.22 0.05 0.01 -0.04 2.03 1.82 2okjA1 PRO 269 HD2 -0.12 0.13 -0.00 -0.04 3.68 3.64 2okjA1 PRO 269 HD3 -0.21 0.29 -0.39 -0.04 3.65 3.30 2okjA1 GLU 270 H 0.00 0.15 -0.44 -0.55 8.60 7.77 2okjA1 GLU 270 HA 0.00 0.06 0.44 -0.75 4.29 4.04 2okjA1 GLU 270 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 2okjA1 GLU 270 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2okjA1 GLU 270 HG2 0.04 0.04 -0.20 -0.04 2.34 2.17 2okjA1 GLU 270 HG3 0.03 0.06 -0.12 -0.04 2.34 2.26 2okjA1 VAL 271 H 0.03 0.54 -0.26 -0.55 8.24 7.99 2okjA1 VAL 271 HA -0.04 0.10 0.30 -0.75 4.13 3.73 2okjA1 VAL 271 HB 0.01 0.14 0.01 -0.04 2.12 2.24 2okjA1 VAL 271 HG13 -0.10 -0.03 -0.27 -0.04 0.97 0.52 2okjA1 VAL 271 HG23 -0.12 0.01 -0.04 -0.04 0.95 0.76 2okjA1 LYS 272 H 0.08 0.28 -0.26 -0.55 8.42 7.97 2okjA1 LYS 272 HA 0.04 0.03 0.31 -0.75 4.32 3.94 2okjA1 LYS 272 HB2 0.22 -0.00 0.12 -0.04 1.87 2.17 2okjA1 LYS 272 HB3 0.14 0.05 0.08 -0.04 1.79 2.02 2okjA1 LYS 272 HG2 0.04 -0.06 -0.14 -0.04 1.46 1.27 2okjA1 LYS 272 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 2okjA1 LYS 272 HD2 -0.00 0.06 0.08 -0.04 1.69 1.80 2okjA1 LYS 272 HD3 0.13 -0.09 0.00 -0.04 1.68 1.68 2okjA1 LYS 272 HE2 -0.00 -0.14 -0.03 -0.04 2.99 2.78 2okjA1 LYS 272 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 2okjA1 THR 273 H 0.03 0.16 -0.31 -0.55 8.28 7.61 2okjA1 THR 273 HA 0.01 0.17 0.78 -0.75 4.39 4.59 2okjA1 THR 273 HB 0.01 -0.04 -0.00 -0.04 4.32 4.24 2okjA1 THR 273 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 2okjA1 LYS 274 H -0.01 0.54 0.13 -0.55 8.42 8.53 2okjA1 LYS 274 HA -0.02 0.09 0.62 -0.75 4.32 4.27 2okjA1 LYS 274 HB2 -0.02 0.16 0.06 -0.04 1.87 2.03 2okjA1 LYS 274 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.66 2okjA1 LYS 274 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2okjA1 LYS 274 HG3 -0.00 -0.05 -0.05 -0.04 1.46 1.31 2okjA1 LYS 274 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 2okjA1 LYS 274 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 2okjA1 LYS 274 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2okjA1 LYS 274 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2okjA1 GLY 275 H -0.03 0.48 0.08 -0.55 8.43 8.41 2okjA1 GLY 275 HA2 -0.07 0.13 0.34 -0.51 4.01 3.91 2okjA1 GLY 275 HA3 -0.06 0.09 0.74 -0.51 4.01 4.28 2okjA1 MET 276 H -0.13 0.19 0.15 -0.55 8.47 8.13 2okjA1 MET 276 HA -0.22 0.10 0.36 -0.75 4.52 4.01 2okjA1 MET 276 HB2 -0.19 -0.04 0.13 -0.04 2.15 2.02 2okjA1 MET 276 HB3 -0.27 0.07 0.02 -0.04 2.03 1.81 2okjA1 MET 276 HG2 -0.26 -0.04 0.06 -0.04 2.63 2.35 2okjA1 MET 276 HG3 -0.39 0.07 0.02 -0.04 2.56 2.22 2okjA1 MET 276 HE3 -0.90 -0.02 -0.13 -0.04 2.10 1.01 2okjA1 ALA 277 H -0.10 0.10 -0.28 -0.55 8.40 7.57 2okjA1 ALA 277 HA -0.10 0.09 0.36 -0.75 4.34 3.94 2okjA1 ALA 277 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2okjA1 ALA 278 H -0.09 0.33 -0.60 -0.55 8.40 7.49 2okjA1 ALA 278 HA -0.04 0.07 0.54 -0.75 4.34 4.16 2okjA1 ALA 278 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.28 2okjA1 VAL 279 H -0.15 0.28 -0.39 -0.55 8.24 7.43 2okjA1 VAL 279 HA -0.12 0.17 0.65 -0.75 4.13 4.08 2okjA1 VAL 279 HB -0.55 0.05 0.06 -0.04 2.12 1.64 2okjA1 VAL 279 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 2okjA1 VAL 279 HG23 -0.40 -0.02 0.07 -0.04 0.95 0.56 2okjA1 PRO 280 HA -0.13 0.00 0.35 -0.51 4.44 4.15 2okjA1 PRO 280 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 2okjA1 PRO 280 HB3 -0.06 -0.05 0.08 -0.04 2.02 1.95 2okjA1 PRO 280 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.96 2okjA1 PRO 280 HG3 -0.06 0.12 0.02 -0.04 2.03 2.06 2okjA1 PRO 280 HD2 -0.05 0.09 0.02 -0.04 3.68 3.69 2okjA1 PRO 280 HD3 -0.07 0.17 -0.45 -0.04 3.65 3.26 2okjA1 LYS 281 H -0.15 0.05 0.16 -0.55 8.42 7.93 2okjA1 LYS 281 HA -0.20 0.06 0.42 -0.75 4.32 3.85 2okjA1 LYS 281 HB2 -0.11 -0.03 -0.16 -0.04 1.87 1.53 2okjA1 LYS 281 HB3 -0.22 -0.02 0.14 -0.04 1.79 1.64 2okjA1 LYS 281 HG2 -1.02 -0.01 -0.04 -0.04 1.46 0.35 2okjA1 LYS 281 HG3 -0.80 0.02 -0.03 -0.04 1.46 0.61 2okjA1 LYS 281 HD2 -0.22 0.07 0.10 -0.04 1.69 1.59 2okjA1 LYS 281 HD3 -0.17 -0.03 0.03 -0.04 1.68 1.47 2okjA1 LYS 281 HE2 -0.16 -0.03 -0.02 -0.04 2.99 2.75 2okjA1 LYS 281 HE3 -0.35 -0.00 -0.04 -0.04 2.99 2.55 2okjA1 LEU 282 H -0.16 0.11 0.05 -0.55 8.37 7.82 2okjA1 LEU 282 HA -0.04 0.26 0.88 -0.75 4.35 4.69 2okjA1 LEU 282 HB2 -0.16 -0.04 0.14 -0.04 1.64 1.53 2okjA1 LEU 282 HB3 0.15 -0.06 -0.05 -0.04 1.64 1.64 2okjA1 LEU 282 HG -0.78 0.00 0.04 -0.04 1.64 0.86 2okjA1 LEU 282 HD13 -0.90 0.08 -0.06 -0.04 0.93 0.01 2okjA1 LEU 282 HD23 -0.67 -0.02 -0.00 -0.04 0.89 0.16 2okjA1 VAL 283 H 0.19 0.52 0.17 -0.55 8.24 8.58 2okjA1 VAL 283 HA -0.02 0.34 1.03 -0.75 4.13 4.73 2okjA1 VAL 283 HB -0.29 0.04 0.05 -0.04 2.12 1.88 2okjA1 VAL 283 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.68 2okjA1 VAL 283 HG23 -0.10 -0.03 -0.26 -0.04 0.95 0.52 2okjA1 LEU 284 H -0.23 0.71 0.40 -0.55 8.37 8.71 2okjA1 LEU 284 HA -0.17 0.17 0.96 -0.75 4.35 4.56 2okjA1 LEU 284 HB2 -0.22 -0.09 0.01 -0.04 1.64 1.30 2okjA1 LEU 284 HB3 -0.18 -0.06 -0.03 -0.04 1.64 1.34 2okjA1 LEU 284 HG -0.63 0.07 -0.18 -0.04 1.64 0.85 2okjA1 LEU 284 HD13 -0.61 -0.00 -0.17 -0.04 0.93 0.10 2okjA1 LEU 284 HD23 -0.67 -0.03 -0.13 -0.04 0.89 0.02 2okjA1 PHE 285 H 0.18 0.53 0.31 -0.55 8.34 8.80 2okjA1 PHE 285 HA 0.05 0.35 1.09 -0.75 4.62 5.35 2okjA1 PHE 285 HB2 0.09 0.00 0.19 -0.04 3.15 3.39 2okjA1 PHE 285 HB3 0.03 -0.08 0.01 -0.04 3.06 2.99 2okjA1 PHE 285 HD2 0.16 0.05 -0.08 -0.04 7.28 7.37 2okjA1 PHE 285 HE2 0.09 -0.00 -0.15 -0.04 7.38 7.28 2okjA1 PHE 285 HZ 0.06 0.11 -0.22 -0.04 7.32 7.23 2okjA1 THR 286 H 0.13 0.72 0.31 -0.55 8.28 8.90 2okjA1 THR 286 HA 0.01 0.15 0.70 -0.75 4.39 4.49 2okjA1 THR 286 HB 0.06 0.05 -0.28 -0.04 4.32 4.11 2okjA1 THR 286 HG23 0.02 0.05 -0.29 -0.04 1.22 0.95 2okjA1 SER 287 H -0.02 0.14 0.21 -0.55 8.46 8.24 2okjA1 SER 287 HA -0.01 0.17 0.62 -0.75 4.49 4.50 2okjA1 SER 287 HB2 -0.05 0.04 0.16 -0.04 3.95 4.06 2okjA1 SER 287 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.91 2okjA1 GLU 288 H -0.01 0.59 0.23 -0.55 8.60 8.86 2okjA1 GLU 288 HA -0.01 0.12 0.51 -0.75 4.29 4.16 2okjA1 GLU 288 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 2okjA1 GLU 288 HB3 -0.03 0.02 -0.01 -0.04 1.99 1.93 2okjA1 GLU 288 HG2 0.01 0.04 -0.05 -0.04 2.34 2.29 2okjA1 GLU 288 HG3 0.01 0.07 -0.33 -0.04 2.34 2.05 2okjA1 GLN 289 H -0.06 -0.02 -0.32 -0.55 8.47 7.53 2okjA1 GLN 289 HA -0.08 0.28 0.79 -0.75 4.36 4.59 2okjA1 GLN 289 HB2 -0.14 0.03 0.03 -0.04 2.15 2.03 2okjA1 GLN 289 HB3 -0.20 -0.09 0.16 -0.04 2.02 1.85 2okjA1 GLN 289 HG2 -0.21 0.09 -0.11 -0.04 2.40 2.13 2okjA1 GLN 289 HG3 -0.15 -0.08 -0.23 -0.04 2.39 1.88 2okjA1 GLN 289 HE21 -1.50 0.07 -0.03 -0.04 6.97 5.47 2okjA1 GLN 289 HE22 -0.57 -0.14 0.04 -0.04 7.69 6.98 2okjA1 SER 290 H -0.02 0.32 -0.42 -0.55 8.46 7.80 2okjA1 SER 290 HA 0.00 0.03 0.59 -0.75 4.49 4.35 2okjA1 SER 290 HB2 0.03 -0.07 0.11 -0.04 3.95 3.98 2okjA1 SER 290 HB3 -0.00 -0.17 0.14 -0.04 3.93 3.86 2okjA1 HIS 291 H 0.11 0.07 0.13 -0.55 8.41 8.18 2okjA1 HIS 291 HA 0.01 0.15 0.45 -0.75 4.63 4.48 2okjA1 HIS 291 HB2 -0.04 0.06 0.13 -0.04 3.26 3.37 2okjA1 HIS 291 HB3 -0.06 -0.04 0.08 -0.04 3.20 3.13 2okjA1 HIS 291 HD2 -0.04 0.07 0.03 -0.04 6.97 6.99 2okjA1 HIS 291 HE1 -0.60 0.05 -0.03 -0.04 7.75 7.12 2okjA1 TYR 292 H -0.44 0.22 0.16 -0.55 8.29 7.68 2okjA1 TYR 292 HA -0.11 0.14 0.26 -0.75 4.56 4.10 2okjA1 TYR 292 HB2 -0.12 0.04 0.11 -0.04 3.06 3.05 2okjA1 TYR 292 HB3 -0.20 0.11 0.12 -0.04 2.98 2.97 2okjA1 TYR 292 HD2 -0.29 -0.01 -0.05 -0.04 7.15 6.76 2okjA1 TYR 292 HE2 -0.08 0.04 -0.04 -0.04 6.85 6.73 2okjA1 SER 293 H -0.22 0.04 -0.57 -0.55 8.46 7.16 2okjA1 SER 293 HA -0.14 0.10 0.37 -0.75 4.49 4.06 2okjA1 SER 293 HB2 -0.02 0.11 0.09 -0.04 3.95 4.09 2okjA1 SER 293 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.87 2okjA1 ILE 294 H 0.01 0.40 -0.28 -0.55 8.25 7.82 2okjA1 ILE 294 HA -0.04 0.11 0.44 -0.75 4.18 3.93 2okjA1 ILE 294 HB 0.01 0.04 -0.04 -0.04 1.89 1.87 2okjA1 ILE 294 HG12 0.06 0.03 0.01 -0.04 1.49 1.56 2okjA1 ILE 294 HG13 0.08 -0.01 -0.04 -0.04 1.21 1.21 2okjA1 ILE 294 HG23 -0.02 0.03 -0.24 -0.04 0.93 0.66 2okjA1 ILE 294 HD13 0.10 -0.00 -0.12 -0.04 0.88 0.82 2okjA1 LYS 295 H 0.00 0.16 -0.14 -0.55 8.42 7.89 2okjA1 LYS 295 HA -0.03 0.10 0.41 -0.75 4.32 4.05 2okjA1 LYS 295 HB2 0.04 0.07 0.11 -0.04 1.87 2.05 2okjA1 LYS 295 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 2okjA1 LYS 295 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.31 2okjA1 LYS 295 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2okjA1 LYS 295 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 2okjA1 LYS 295 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.66 2okjA1 LYS 295 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2okjA1 LYS 295 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.85 2okjA1 LYS 296 H 0.03 0.41 -0.22 -0.55 8.42 8.08 2okjA1 LYS 296 HA 0.04 0.06 0.38 -0.75 4.32 4.04 2okjA1 LYS 296 HB2 0.09 0.11 0.05 -0.04 1.87 2.08 2okjA1 LYS 296 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 2okjA1 LYS 296 HG2 0.06 0.01 -0.08 -0.04 1.46 1.41 2okjA1 LYS 296 HG3 0.07 0.02 0.02 -0.04 1.46 1.52 2okjA1 LYS 296 HD2 0.29 0.02 -0.07 -0.04 1.69 1.89 2okjA1 LYS 296 HD3 0.21 -0.08 -0.09 -0.04 1.68 1.68 2okjA1 LYS 296 HE2 0.13 -0.01 -0.05 -0.04 2.99 3.02 2okjA1 LYS 296 HE3 0.09 0.03 -0.04 -0.04 2.99 3.03 2okjA1 ALA 297 H -0.02 0.54 -0.20 -0.55 8.40 8.16 2okjA1 ALA 297 HA -0.01 0.03 0.49 -0.75 4.34 4.09 2okjA1 ALA 297 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 2okjA1 GLY 298 H -0.06 0.57 -0.26 -0.55 8.43 8.14 2okjA1 GLY 298 HA2 -0.05 0.05 0.30 -0.51 4.01 3.79 2okjA1 GLY 298 HA3 -0.06 0.09 0.15 -0.51 4.01 3.67 2okjA1 ALA 299 H 0.02 0.57 -0.25 -0.55 8.40 8.18 2okjA1 ALA 299 HA 0.03 -0.12 0.42 -0.75 4.34 3.91 2okjA1 ALA 299 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2okjA1 ALA 300 H 0.02 0.49 -0.12 -0.55 8.40 8.25 2okjA1 ALA 300 HA 0.01 0.03 0.34 -0.75 4.34 3.96 2okjA1 ALA 300 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 2okjA1 LEU 301 H 0.08 0.59 -0.19 -0.55 8.37 8.30 2okjA1 LEU 301 HA 0.00 0.11 0.43 -0.75 4.35 4.14 2okjA1 LEU 301 HB2 0.38 0.01 -0.02 -0.04 1.64 1.97 2okjA1 LEU 301 HB3 0.12 0.00 0.06 -0.04 1.64 1.78 2okjA1 LEU 301 HG 0.04 0.04 0.05 -0.04 1.64 1.73 2okjA1 LEU 301 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 2okjA1 LEU 301 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 2okjA1 GLY 302 H 0.03 0.23 -0.45 -0.55 8.43 7.69 2okjA1 GLY 302 HA2 -0.06 0.01 0.22 -0.51 4.01 3.68 2okjA1 GLY 302 HA3 -0.15 0.11 0.53 -0.51 4.01 3.99 2okjA1 PHE 303 H 0.20 0.30 -0.02 -0.55 8.34 8.26 2okjA1 PHE 303 HA -0.10 0.13 0.57 -0.75 4.62 4.47 2okjA1 PHE 303 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.07 2okjA1 PHE 303 HB3 -0.07 0.06 -0.06 -0.04 3.06 2.95 2okjA1 PHE 303 HD2 -0.06 0.09 -0.12 -0.04 7.28 7.16 2okjA1 PHE 303 HE2 -0.09 -0.01 -0.15 -0.04 7.38 7.10 2okjA1 PHE 303 HZ 0.05 0.01 -0.11 -0.04 7.32 7.23 2okjA1 GLY 304 H 0.07 0.17 -0.15 -0.55 8.43 7.98 2okjA1 GLY 304 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 2okjA1 GLY 304 HA3 -0.01 0.17 0.62 -0.51 4.01 4.28 2okjA1 THR 305 H -0.00 0.17 0.07 -0.55 8.28 7.97 2okjA1 THR 305 HA -0.01 0.10 0.37 -0.75 4.39 4.10 2okjA1 THR 305 HB -0.01 0.04 0.06 -0.04 4.32 4.37 2okjA1 THR 305 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 2okjA1 ASP 306 H -0.02 0.06 -0.23 -0.55 8.40 7.67 2okjA1 ASP 306 HA -0.01 0.07 0.44 -0.75 4.63 4.38 2okjA1 ASP 306 HB2 -0.03 0.04 -0.02 -0.04 2.71 2.65 2okjA1 ASP 306 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 2okjA1 ASN 307 H -0.03 0.30 -0.59 -0.55 8.53 7.66 2okjA1 ASN 307 HA -0.09 0.14 0.63 -0.75 4.76 4.69 2okjA1 ASN 307 HB2 -0.00 0.21 0.02 -0.04 2.88 3.06 2okjA1 ASN 307 HB3 -0.07 0.10 0.24 -0.04 2.79 3.02 2okjA1 ASN 307 HD21 -0.14 -0.14 0.02 -0.04 7.03 6.73 2okjA1 ASN 307 HD22 -0.06 0.73 0.24 -0.04 7.74 8.61 2okjA1 VAL 308 H -0.05 0.35 -0.49 -0.55 8.24 7.50 2okjA1 VAL 308 HA -0.15 0.11 0.81 -0.75 4.13 4.16 2okjA1 VAL 308 HB -0.04 0.07 0.13 -0.04 2.12 2.24 2okjA1 VAL 308 HG13 -0.06 -0.05 -0.31 -0.04 0.97 0.51 2okjA1 VAL 308 HG23 -0.10 0.02 -0.14 -0.04 0.95 0.68 2okjA1 ILE 309 H -0.21 0.80 0.18 -0.55 8.25 8.47 2okjA1 ILE 309 HA 0.00 0.11 0.55 -0.75 4.18 4.09 2okjA1 ILE 309 HB -0.21 -0.02 0.07 -0.04 1.89 1.69 2okjA1 ILE 309 HG12 -0.23 0.04 -0.19 -0.04 1.49 1.07 2okjA1 ILE 309 HG13 -0.11 -0.00 -0.09 -0.04 1.21 0.97 2okjA1 ILE 309 HG23 0.22 -0.01 -0.16 -0.04 0.93 0.95 2okjA1 ILE 309 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 2okjA1 LEU 310 H 0.05 0.17 0.16 -0.55 8.37 8.21 2okjA1 LEU 310 HA 0.06 0.30 0.59 -0.75 4.35 4.55 2okjA1 LEU 310 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 2okjA1 LEU 310 HB3 0.02 -0.08 -0.09 -0.04 1.64 1.45 2okjA1 LEU 310 HG 0.02 0.10 0.02 -0.04 1.64 1.73 2okjA1 LEU 310 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2okjA1 LEU 310 HD23 0.01 0.01 -0.25 -0.04 0.89 0.62 2okjA1 ILE 311 H 0.06 0.59 0.36 -0.55 8.25 8.71 2okjA1 ILE 311 HA 0.09 0.16 0.70 -0.75 4.18 4.37 2okjA1 ILE 311 HB 0.00 -0.15 -0.04 -0.04 1.89 1.66 2okjA1 ILE 311 HG12 0.18 0.06 -0.11 -0.04 1.49 1.57 2okjA1 ILE 311 HG13 0.19 0.14 -0.12 -0.04 1.21 1.38 2okjA1 ILE 311 HG23 0.04 0.02 -0.15 -0.04 0.93 0.80 2okjA1 ILE 311 HD13 -0.16 -0.03 -0.18 -0.04 0.88 0.46 2okjA1 LYS 312 H 0.05 0.15 0.13 -0.55 8.42 8.19 2okjA1 LYS 312 HA 0.01 0.06 0.42 -0.75 4.32 4.06 2okjA1 LYS 312 HB2 0.03 -0.08 0.13 -0.04 1.87 1.91 2okjA1 LYS 312 HB3 0.02 0.10 0.01 -0.04 1.79 1.89 2okjA1 LYS 312 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 2okjA1 LYS 312 HG3 0.04 0.03 0.08 -0.04 1.46 1.56 2okjA1 LYS 312 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 2okjA1 LYS 312 HD3 0.02 0.03 0.02 -0.04 1.68 1.72 2okjA1 LYS 312 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2okjA1 LYS 312 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2okjA1 CYS 313 H -0.01 0.19 0.20 -0.55 8.50 8.33 2okjA1 CYS 313 HA -0.01 0.28 0.88 -0.75 4.58 4.97 2okjA1 CYS 313 HB2 -0.06 0.02 0.01 -0.04 2.97 2.91 2okjA1 CYS 313 HB3 -0.05 -0.04 -0.21 -0.04 2.97 2.63 2okjA1 ASN 314 H 0.01 0.51 0.17 -0.55 8.53 8.67 2okjA1 ASN 314 HA 0.03 0.20 0.69 -0.75 4.76 4.93 2okjA1 ASN 314 HB2 0.04 -0.04 0.22 -0.04 2.88 3.05 2okjA1 ASN 314 HB3 0.03 0.06 0.10 -0.04 2.79 2.93 2okjA1 ASN 314 HD21 0.04 0.05 -0.00 -0.04 7.03 7.07 2okjA1 ASN 314 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 2okjA1 GLU 315 H 0.06 0.17 0.17 -0.55 8.60 8.45 2okjA1 GLU 315 HA 0.10 0.12 0.41 -0.75 4.29 4.17 2okjA1 GLU 315 HB2 0.08 0.01 0.18 -0.04 2.09 2.33 2okjA1 GLU 315 HB3 0.10 -0.01 0.16 -0.04 1.99 2.20 2okjA1 GLU 315 HG2 0.12 0.04 0.09 -0.04 2.34 2.55 2okjA1 GLU 315 HG3 0.20 0.08 -0.08 -0.04 2.34 2.51 2okjA1 ARG 316 H 0.07 -0.01 -0.25 -0.55 8.46 7.71 2okjA1 ARG 316 HA -0.03 0.24 0.41 -0.75 4.34 4.21 2okjA1 ARG 316 HB2 0.07 -0.11 0.01 -0.04 1.90 1.83 2okjA1 ARG 316 HB3 0.09 0.05 0.09 -0.04 1.80 1.99 2okjA1 ARG 316 HG2 0.22 0.16 0.01 -0.04 1.67 2.02 2okjA1 ARG 316 HG3 0.13 -0.08 0.01 -0.04 1.67 1.69 2okjA1 ARG 316 HD2 0.09 0.03 0.05 -0.04 3.22 3.34 2okjA1 ARG 316 HD3 0.07 -0.07 0.03 -0.04 3.22 3.21 2okjA1 GLY 317 H 0.01 0.50 -0.58 -0.55 8.43 7.81 2okjA1 GLY 317 HA2 -0.13 0.07 0.16 -0.51 4.01 3.61 2okjA1 GLY 317 HA3 -0.07 0.05 0.34 -0.51 4.01 3.81 2okjA1 LYS 318 H 0.00 -0.00 -0.21 -0.55 8.42 7.65 2okjA1 LYS 318 HA -0.01 0.13 0.63 -0.75 4.32 4.32 2okjA1 LYS 318 HB2 0.02 -0.11 -0.01 -0.04 1.87 1.74 2okjA1 LYS 318 HB3 0.02 0.11 0.04 -0.04 1.79 1.92 2okjA1 LYS 318 HG2 0.06 0.19 -0.12 -0.04 1.46 1.55 2okjA1 LYS 318 HG3 0.04 -0.01 -0.26 -0.04 1.46 1.19 2okjA1 LYS 318 HD2 0.05 -0.09 -0.01 -0.04 1.69 1.59 2okjA1 LYS 318 HD3 0.05 0.02 0.04 -0.04 1.68 1.74 2okjA1 LYS 318 HE2 0.09 -0.00 0.02 -0.04 2.99 3.05 2okjA1 LYS 318 HE3 0.06 -0.01 0.03 -0.04 2.99 3.03 2okjA1 ILE 319 H -0.02 0.08 0.14 -0.55 8.25 7.90 2okjA1 ILE 319 HA -0.02 0.17 0.49 -0.75 4.18 4.06 2okjA1 ILE 319 HB -0.05 -0.07 0.14 -0.04 1.89 1.86 2okjA1 ILE 319 HG12 -0.05 0.08 -0.05 -0.04 1.49 1.43 2okjA1 ILE 319 HG13 -0.05 -0.08 0.06 -0.04 1.21 1.09 2okjA1 ILE 319 HG23 -0.06 0.02 -0.38 -0.04 0.93 0.47 2okjA1 ILE 319 HD13 -0.16 -0.02 -0.02 -0.04 0.88 0.64 2okjA1 ILE 320 H 0.01 0.69 0.29 -0.55 8.25 8.70 2okjA1 ILE 320 HA 0.03 0.20 0.80 -0.75 4.18 4.45 2okjA1 ILE 320 HB 0.03 -0.01 0.17 -0.04 1.89 2.04 2okjA1 ILE 320 HG12 0.03 0.01 -0.03 -0.04 1.49 1.45 2okjA1 ILE 320 HG13 0.02 0.02 -0.13 -0.04 1.21 1.08 2okjA1 ILE 320 HG23 0.03 -0.07 -0.00 -0.04 0.93 0.85 2okjA1 ILE 320 HD13 0.02 0.01 -0.24 -0.04 0.88 0.63 2okjA1 PRO 321 HA 0.15 0.04 0.23 -0.51 4.44 4.36 2okjA1 PRO 321 HB2 0.07 0.07 -0.02 -0.04 2.28 2.36 2okjA1 PRO 321 HB3 0.11 0.06 -0.01 -0.04 2.02 2.14 2okjA1 PRO 321 HG2 0.04 0.05 0.06 -0.04 2.03 2.15 2okjA1 PRO 321 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 2okjA1 PRO 321 HD2 0.04 0.09 0.18 -0.04 3.68 3.94 2okjA1 PRO 321 HD3 0.03 0.41 0.29 -0.04 3.65 4.34 2okjA1 ALA 322 H 0.05 0.08 -1.01 -0.55 8.40 6.98 2okjA1 ALA 322 HA 0.03 0.16 -0.07 -0.75 4.34 3.71 2okjA1 ALA 322 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2okjA1 ASP 323 H 0.00 0.19 0.09 -0.55 8.40 8.14 2okjA1 ASP 323 HA 0.02 0.11 0.38 -0.75 4.63 4.39 2okjA1 ASP 323 HB2 0.03 -0.00 0.14 -0.04 2.71 2.84 2okjA1 ASP 323 HB3 0.05 0.27 0.12 -0.04 2.70 3.10 2okjA1 PHE 324 H 0.14 0.26 -0.41 -0.55 8.34 7.78 2okjA1 PHE 324 HA -0.17 0.07 0.50 -0.75 4.62 4.27 2okjA1 PHE 324 HB2 -0.08 -0.05 -0.03 -0.04 3.15 2.95 2okjA1 PHE 324 HB3 -0.08 0.15 0.05 -0.04 3.06 3.14 2okjA1 PHE 324 HD2 -0.28 -0.02 -0.04 -0.04 7.28 6.91 2okjA1 PHE 324 HE2 -0.34 0.07 -0.12 -0.04 7.38 6.95 2okjA1 PHE 324 HZ -0.09 0.05 -0.21 -0.04 7.32 7.04 2okjA1 GLU 325 H -0.10 0.51 -0.14 -0.55 8.60 8.32 2okjA1 GLU 325 HA -0.62 0.07 0.34 -0.75 4.29 3.33 2okjA1 GLU 325 HB2 -0.12 0.01 0.13 -0.04 2.09 2.07 2okjA1 GLU 325 HB3 -0.08 0.32 0.19 -0.04 1.99 2.38 2okjA1 GLU 325 HG2 -0.05 -0.02 -0.14 -0.04 2.34 2.09 2okjA1 GLU 325 HG3 -0.15 -0.00 0.04 -0.04 2.34 2.18 2okjA1 ALA 326 H -0.09 0.09 -0.25 -0.55 8.40 7.60 2okjA1 ALA 326 HA -0.07 0.09 0.45 -0.75 4.34 4.05 2okjA1 ALA 326 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 2okjA1 LYS 327 H -0.08 0.53 -0.26 -0.55 8.42 8.05 2okjA1 LYS 327 HA 0.05 0.02 0.45 -0.75 4.32 4.09 2okjA1 LYS 327 HB2 -0.02 0.11 0.10 -0.04 1.87 2.01 2okjA1 LYS 327 HB3 0.36 -0.01 -0.02 -0.04 1.79 2.08 2okjA1 LYS 327 HG2 0.06 -0.08 0.06 -0.04 1.46 1.45 2okjA1 LYS 327 HG3 0.12 -0.07 -0.01 -0.04 1.46 1.47 2okjA1 LYS 327 HD2 0.19 0.03 -0.05 -0.04 1.69 1.82 2okjA1 LYS 327 HD3 0.12 -0.01 0.01 -0.04 1.68 1.76 2okjA1 LYS 327 HE2 0.08 0.02 0.01 -0.04 2.99 3.05 2okjA1 LYS 327 HE3 0.06 -0.06 0.00 -0.04 2.99 2.96 2okjA1 ILE 328 H -0.41 0.42 -0.24 -0.55 8.25 7.47 2okjA1 ILE 328 HA -0.05 0.04 0.46 -0.75 4.18 3.87 2okjA1 ILE 328 HB -0.69 0.15 0.13 -0.04 1.89 1.44 2okjA1 ILE 328 HG12 -0.74 -0.03 -0.07 -0.04 1.49 0.60 2okjA1 ILE 328 HG13 -1.10 0.17 -0.02 -0.04 1.21 0.22 2okjA1 ILE 328 HG23 -0.50 0.01 -0.14 -0.04 0.93 0.25 2okjA1 ILE 328 HD13 -1.28 -0.03 -0.17 -0.04 0.88 -0.64 2okjA1 LEU 329 H -0.21 0.44 -0.13 -0.55 8.37 7.92 2okjA1 LEU 329 HA -0.08 0.07 0.39 -0.75 4.35 3.98 2okjA1 LEU 329 HB2 -0.09 0.07 0.20 -0.04 1.64 1.77 2okjA1 LEU 329 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.50 2okjA1 LEU 329 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 2okjA1 LEU 329 HD13 -0.09 0.02 -0.03 -0.04 0.93 0.79 2okjA1 LEU 329 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2okjA1 GLU 330 H -0.03 0.56 -0.09 -0.55 8.60 8.50 2okjA1 GLU 330 HA -0.01 0.00 0.45 -0.75 4.29 3.98 2okjA1 GLU 330 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 2okjA1 GLU 330 HB3 0.05 0.10 0.14 -0.04 1.99 2.23 2okjA1 GLU 330 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 2okjA1 GLU 330 HG3 0.00 -0.04 0.03 -0.04 2.34 2.30 2okjA1 ALA 331 H 0.08 0.48 -0.32 -0.55 8.40 8.09 2okjA1 ALA 331 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 2okjA1 ALA 331 HB3 0.27 0.02 0.03 -0.04 1.41 1.69 2okjA1 LYS 332 H 0.04 0.50 -0.02 -0.55 8.42 8.39 2okjA1 LYS 332 HA 0.06 0.32 0.65 -0.75 4.32 4.60 2okjA1 LYS 332 HB2 0.07 -0.03 0.14 -0.04 1.87 2.00 2okjA1 LYS 332 HB3 0.09 0.07 0.15 -0.04 1.79 2.06 2okjA1 LYS 332 HG2 0.01 0.07 0.14 -0.04 1.46 1.64 2okjA1 LYS 332 HG3 0.04 -0.07 -0.04 -0.04 1.46 1.34 2okjA1 LYS 332 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 2okjA1 LYS 332 HD3 0.01 -0.12 -0.08 -0.04 1.68 1.45 2okjA1 LYS 332 HE2 0.10 0.04 0.05 -0.04 2.99 3.14 2okjA1 LYS 332 HE3 0.12 0.06 0.03 -0.04 2.99 3.16 2okjA1 GLN 333 H -0.02 0.33 -0.39 -0.55 8.47 7.84 2okjA1 GLN 333 HA -0.02 0.04 0.58 -0.75 4.36 4.21 2okjA1 GLN 333 HB2 -0.02 0.20 0.16 -0.04 2.15 2.45 2okjA1 GLN 333 HB3 -0.04 0.09 0.11 -0.04 2.02 2.14 2okjA1 GLN 333 HG2 -0.01 -0.02 0.10 -0.04 2.40 2.42 2okjA1 GLN 333 HG3 -0.01 -0.08 0.01 -0.04 2.39 2.27 2okjA1 GLN 333 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 2okjA1 GLN 333 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 2okjA1 LYS 334 H -0.15 0.36 -0.19 -0.55 8.42 7.88 2okjA1 LYS 334 HA -0.15 0.11 0.76 -0.75 4.32 4.28 2okjA1 LYS 334 HB2 -0.42 -0.06 0.17 -0.04 1.87 1.52 2okjA1 LYS 334 HB3 -0.21 -0.06 0.08 -0.04 1.79 1.56 2okjA1 GLY 335 H -0.09 0.18 -0.67 -0.55 8.43 7.31 2okjA1 GLY 335 HA2 0.02 0.06 0.25 -0.51 4.01 3.82 2okjA1 GLY 335 HA3 0.00 0.03 0.47 -0.51 4.01 4.00 2okjA1 TYR 336 H -0.09 0.39 -0.02 -0.55 8.29 8.03 2okjA1 TYR 336 HA 0.02 0.22 0.60 -0.75 4.56 4.64 2okjA1 TYR 336 HB2 0.05 -0.07 -0.08 -0.04 3.06 2.92 2okjA1 TYR 336 HB3 0.03 -0.01 -0.05 -0.04 2.98 2.90 2okjA1 TYR 336 HD2 0.01 0.01 -0.21 -0.04 7.15 6.92 2okjA1 TYR 336 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.72 2okjA1 VAL 337 H 0.14 0.61 0.28 -0.55 8.24 8.72 2okjA1 VAL 337 HA 0.18 0.21 0.91 -0.75 4.13 4.68 2okjA1 VAL 337 HB 0.01 -0.01 0.21 -0.04 2.12 2.29 2okjA1 VAL 337 HG13 0.34 -0.02 -0.09 -0.04 0.97 1.17 2okjA1 VAL 337 HG23 0.10 0.02 -0.10 -0.04 0.95 0.93 2okjA1 PRO 338 HA 0.34 0.07 0.71 -0.51 4.44 5.04 2okjA1 PRO 338 HB2 0.26 0.06 -0.05 -0.04 2.28 2.50 2okjA1 PRO 338 HB3 0.72 -0.07 0.02 -0.04 2.02 2.65 2okjA1 PRO 338 HG2 0.15 0.05 0.07 -0.04 2.03 2.26 2okjA1 PRO 338 HG3 0.32 -0.03 -0.03 -0.04 2.03 2.24 2okjA1 PRO 338 HD2 0.19 0.13 0.24 -0.04 3.68 4.20 2okjA1 PRO 338 HD3 0.19 0.42 -0.00 -0.04 3.65 4.23 2okjA1 PHE 339 H 0.28 -0.04 0.33 -0.55 8.34 8.36 2okjA1 PHE 339 HA -0.06 0.28 0.76 -0.75 4.62 4.84 2okjA1 PHE 339 HB2 -0.46 -0.01 0.13 -0.04 3.15 2.77 2okjA1 PHE 339 HB3 0.16 0.13 -0.28 -0.04 3.06 3.03 2okjA1 PHE 339 HD2 0.04 0.06 -0.01 -0.04 7.28 7.33 2okjA1 PHE 339 HE2 0.00 -0.04 -0.26 -0.04 7.38 7.04 2okjA1 PHE 339 HZ -0.14 -0.05 -0.12 -0.04 7.32 6.97 2okjA1 TYR 340 H -0.10 0.08 0.30 -0.55 8.29 8.02 2okjA1 TYR 340 HA -0.08 0.27 1.01 -0.75 4.56 5.01 2okjA1 TYR 340 HB2 -1.31 0.08 -0.19 -0.04 3.06 1.61 2okjA1 TYR 340 HB3 -1.17 0.02 0.11 -0.04 2.98 1.90 2okjA1 TYR 340 HD2 -0.33 -0.05 -0.21 -0.04 7.15 6.53 2okjA1 TYR 340 HE2 -0.11 -0.05 -0.30 -0.04 6.85 6.36 2okjA1 VAL 341 H -0.31 0.69 0.35 -0.55 8.24 8.41 2okjA1 VAL 341 HA 0.03 0.21 0.89 -0.75 4.13 4.51 2okjA1 VAL 341 HB 0.12 0.04 -0.11 -0.04 2.12 2.13 2okjA1 VAL 341 HG13 -0.09 0.02 -0.10 -0.04 0.97 0.76 2okjA1 VAL 341 HG23 -0.59 -0.03 -0.17 -0.04 0.95 0.12 2okjA1 ASN 342 H -0.02 0.70 0.32 -0.55 8.53 8.99 2okjA1 ASN 342 HA -0.01 0.27 1.04 -0.75 4.76 5.31 2okjA1 ASN 342 HB2 0.31 0.04 0.02 -0.04 2.88 3.21 2okjA1 ASN 342 HB3 0.12 0.01 0.23 -0.04 2.79 3.12 2okjA1 ASN 342 HD21 0.08 -0.10 -0.08 -0.04 7.03 6.89 2okjA1 ASN 342 HD22 0.07 -0.02 0.01 -0.04 7.74 7.76 2okjA1 ALA 343 H -0.07 0.89 0.38 -0.55 8.40 9.05 2okjA1 ALA 343 HA -0.09 0.07 0.95 -0.75 4.34 4.52 2okjA1 ALA 343 HB3 -0.09 0.02 -0.04 -0.04 1.41 1.26 2okjA1 THR 344 H -0.06 0.19 0.16 -0.55 8.28 8.03 2okjA1 THR 344 HA -0.08 0.31 0.84 -0.75 4.39 4.71 2okjA1 THR 344 HB -0.07 -0.01 0.08 -0.04 4.32 4.28 2okjA1 THR 344 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 2okjA1 ALA 345 H -0.07 0.09 0.29 -0.55 8.40 8.16 2okjA1 ALA 345 HA 0.03 0.17 0.24 -0.75 4.34 4.02 2okjA1 ALA 345 HB3 -0.09 0.04 0.02 -0.04 1.41 1.34 2okjA1 GLY 346 H -0.66 0.30 -0.08 -0.55 8.43 7.45 2okjA1 GLY 346 HA2 -0.80 0.15 0.07 -0.51 4.01 2.92 2okjA1 GLY 346 HA3 -0.46 0.05 0.76 -0.51 4.01 3.85 2okjA1 THR 347 H -0.13 0.32 0.06 -0.55 8.28 7.98 2okjA1 THR 347 HA -0.01 0.07 0.50 -0.75 4.39 4.19 2okjA1 THR 347 HB -0.04 0.09 0.16 -0.04 4.32 4.49 2okjA1 THR 347 HG23 -0.07 0.05 -0.01 -0.04 1.22 1.14 2okjA1 THR 348 H -0.00 0.14 0.15 -0.55 8.28 8.02 2okjA1 THR 348 HA -0.28 0.13 0.25 -0.75 4.39 3.73 2okjA1 THR 348 HB -0.01 0.02 0.07 -0.04 4.32 4.36 2okjA1 THR 348 HG23 -0.11 0.03 -0.05 -0.04 1.22 1.04 2okjA1 VAL 349 H -0.01 -0.06 -0.15 -0.55 8.24 7.47 2okjA1 VAL 349 HA 0.03 0.29 0.62 -0.75 4.13 4.31 2okjA1 VAL 349 HB 0.03 -0.12 0.07 -0.04 2.12 2.06 2okjA1 VAL 349 HG13 0.34 0.04 -0.21 -0.04 0.97 1.10 2okjA1 VAL 349 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.78 2okjA1 TYR 350 H 0.14 -0.01 0.00 -0.55 8.29 7.87 2okjA1 TYR 350 HA 0.10 0.20 0.34 -0.75 4.56 4.44 2okjA1 TYR 350 HB2 -0.14 -0.15 0.08 -0.04 3.06 2.81 2okjA1 TYR 350 HB3 -0.24 0.09 -0.09 -0.04 2.98 2.70 2okjA1 TYR 350 HD2 -0.35 0.02 -0.33 -0.04 7.15 6.45 2okjA1 TYR 350 HE2 -0.33 0.10 -0.14 -0.04 6.85 6.44 2okjA1 GLY 351 H 0.14 0.05 -0.39 -0.55 8.43 7.69 2okjA1 GLY 351 HA2 0.21 0.19 0.21 -0.51 4.01 4.11 2okjA1 GLY 351 HA3 0.28 0.05 0.53 -0.51 4.01 4.35 2okjA1 ALA 352 H 0.06 -0.06 -0.10 -0.55 8.40 7.75 2okjA1 ALA 352 HA 0.14 0.19 0.47 -0.75 4.34 4.39 2okjA1 ALA 352 HB3 0.03 0.05 -0.05 -0.04 1.41 1.39 2okjA1 PHE 353 H 0.24 0.29 0.16 -0.55 8.34 8.47 2okjA1 PHE 353 HA -0.02 -0.27 1.26 -0.75 4.62 4.84 2okjA1 PHE 353 HB2 -0.04 0.04 0.21 -0.04 3.15 3.31 2okjA1 PHE 353 HB3 -0.06 0.21 0.11 -0.04 3.06 3.28 2okjA1 PHE 353 HD2 -0.06 -0.02 -0.07 -0.04 7.28 7.09 2okjA1 PHE 353 HE2 -0.14 0.09 -0.24 -0.04 7.38 7.04 2okjA1 PHE 353 HZ -0.30 0.03 -0.05 -0.04 7.32 6.96 2okjA1 ASP 354 H -0.00 0.37 0.10 -0.55 8.40 8.31 2okjA1 ASP 354 HA 0.01 0.01 0.59 -0.75 4.63 4.48 2okjA1 ASP 354 HB2 -0.03 -0.12 -0.16 -0.04 2.71 2.36 2okjA1 ASP 354 HB3 -0.04 0.07 -0.05 -0.04 2.70 2.63 2okjA1 PRO 355 HA 0.02 0.18 0.49 -0.51 4.44 4.62 2okjA1 PRO 355 HB2 0.02 -0.11 0.18 -0.04 2.28 2.33 2okjA1 PRO 355 HB3 0.02 0.12 0.15 -0.04 2.02 2.27 2okjA1 PRO 355 HG2 0.01 -0.08 0.13 -0.04 2.03 2.06 2okjA1 PRO 355 HG3 0.02 0.16 0.16 -0.04 2.03 2.33 2okjA1 PRO 355 HD2 -0.01 -0.02 0.18 -0.04 3.68 3.78 2okjA1 PRO 355 HD3 0.01 0.14 0.27 -0.04 3.65 4.04 2okjA1 ILE 356 H 0.01 0.45 0.22 -0.55 8.25 8.38 2okjA1 ILE 356 HA -0.02 -0.03 0.04 -0.75 4.18 3.42 2okjA1 ILE 356 HB -0.01 0.30 0.03 -0.04 1.89 2.16 2okjA1 ILE 356 HG12 -0.03 -0.14 -0.14 -0.04 1.49 1.15 2okjA1 ILE 356 HG13 0.01 0.26 0.03 -0.04 1.21 1.46 2okjA1 ILE 356 HG23 -0.02 -0.01 -0.34 -0.04 0.93 0.53 2okjA1 ILE 356 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.72 2okjA1 GLN 357 H 0.00 0.19 -0.12 -0.55 8.47 8.00 2okjA1 GLN 357 HA 0.01 0.10 0.36 -0.75 4.36 4.08 2okjA1 GLN 357 HB2 0.00 0.09 0.01 -0.04 2.15 2.22 2okjA1 GLN 357 HB3 0.01 -0.01 0.00 -0.04 2.02 1.98 2okjA1 GLN 357 HG2 0.01 0.03 -0.05 -0.04 2.40 2.34 2okjA1 GLN 357 HG3 0.01 0.00 -0.00 -0.04 2.39 2.36 2okjA1 GLN 357 HE21 0.00 -0.05 -0.08 -0.04 6.97 6.81 2okjA1 GLN 357 HE22 -0.00 0.04 -0.16 -0.04 7.69 7.53 2okjA1 GLU 358 H 0.02 0.13 -0.18 -0.55 8.60 8.02 2okjA1 GLU 358 HA 0.04 0.10 0.51 -0.75 4.29 4.18 2okjA1 GLU 358 HB2 0.04 0.09 0.12 -0.04 2.09 2.30 2okjA1 GLU 358 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 2okjA1 GLU 358 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 2okjA1 GLU 358 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 2okjA1 ILE 359 H 0.04 0.47 -0.13 -0.55 8.25 8.08 2okjA1 ILE 359 HA 0.20 0.02 0.45 -0.75 4.18 4.09 2okjA1 ILE 359 HB -0.02 0.09 -0.00 -0.04 1.89 1.92 2okjA1 ILE 359 HG12 -0.14 -0.04 -0.09 -0.04 1.49 1.18 2okjA1 ILE 359 HG13 0.01 0.03 -0.04 -0.04 1.21 1.16 2okjA1 ILE 359 HG23 -0.12 -0.00 -0.22 -0.04 0.93 0.54 2okjA1 ILE 359 HD13 -0.09 -0.03 -0.27 -0.04 0.88 0.44 2okjA1 ALA 360 H 0.04 0.72 -0.11 -0.55 8.40 8.50 2okjA1 ALA 360 HA 0.05 0.02 0.36 -0.75 4.34 4.02 2okjA1 ALA 360 HB3 0.02 0.04 0.06 -0.04 1.41 1.48 2okjA1 ASP 361 H 0.05 0.37 -0.28 -0.55 8.40 7.99 2okjA1 ASP 361 HA 0.02 0.05 0.46 -0.75 4.63 4.41 2okjA1 ASP 361 HB2 0.04 0.14 0.18 -0.04 2.71 3.03 2okjA1 ASP 361 HB3 0.02 -0.03 -0.00 -0.04 2.70 2.65 2okjA1 ILE 362 H 0.11 0.37 -0.20 -0.55 8.25 7.97 2okjA1 ILE 362 HA 0.10 0.05 0.51 -0.75 4.18 4.08 2okjA1 ILE 362 HB 0.23 0.08 0.13 -0.04 1.89 2.28 2okjA1 ILE 362 HG12 0.06 -0.02 0.03 -0.04 1.49 1.53 2okjA1 ILE 362 HG13 0.09 0.11 0.09 -0.04 1.21 1.46 2okjA1 ILE 362 HG23 -0.26 -0.02 -0.11 -0.04 0.93 0.50 2okjA1 ILE 362 HD13 0.10 -0.06 0.03 -0.04 0.88 0.91 2okjA1 CYS 363 H 0.16 0.52 -0.18 -0.55 8.50 8.44 2okjA1 CYS 363 HA 0.17 -0.01 0.36 -0.75 4.58 4.36 2okjA1 CYS 363 HB2 0.09 0.08 0.12 -0.04 2.97 3.22 2okjA1 CYS 363 HB3 0.09 0.21 -0.06 -0.04 2.97 3.18 2okjA1 GLU 364 H 0.05 0.52 -0.15 -0.55 8.60 8.48 2okjA1 GLU 364 HA 0.03 0.05 0.48 -0.75 4.29 4.10 2okjA1 GLU 364 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 2okjA1 GLU 364 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 2okjA1 LYS 365 H -0.01 0.38 -0.23 -0.55 8.42 8.02 2okjA1 LYS 365 HA -0.12 0.02 0.41 -0.75 4.32 3.87 2okjA1 LYS 365 HB2 -0.12 0.03 0.14 -0.04 1.87 1.87 2okjA1 LYS 365 HB3 -0.21 0.08 0.15 -0.04 1.79 1.77 2okjA1 LYS 365 HG2 -0.80 0.04 -0.16 -0.04 1.46 0.49 2okjA1 LYS 365 HG3 -0.27 -0.04 0.04 -0.04 1.46 1.15 2okjA1 LYS 365 HD2 -0.14 -0.04 -0.01 -0.04 1.69 1.46 2okjA1 LYS 365 HD3 -0.26 -0.01 -0.01 -0.04 1.68 1.35 2okjA1 LYS 365 HE2 -0.44 0.03 -0.04 -0.04 2.99 2.50 2okjA1 LYS 365 HE3 -0.17 -0.02 -0.01 -0.04 2.99 2.74 2okjA1 TYR 366 H 0.10 0.37 -0.23 -0.55 8.29 7.98 2okjA1 TYR 366 HA 0.02 0.17 0.71 -0.75 4.56 4.70 2okjA1 TYR 366 HB2 -0.05 0.02 -0.03 -0.04 3.06 2.97 2okjA1 TYR 366 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 2okjA1 TYR 366 HD2 -0.08 0.17 0.01 -0.04 7.15 7.21 2okjA1 TYR 366 HE2 -0.08 -0.05 -0.03 -0.04 6.85 6.65 2okjA1 ASN 367 H 0.10 0.20 -0.45 -0.55 8.53 7.83 2okjA1 ASN 367 HA 0.16 0.03 0.33 -0.75 4.76 4.53 2okjA1 ASN 367 HB2 0.12 -0.02 -0.07 -0.04 2.88 2.87 2okjA1 ASN 367 HB3 0.21 0.13 0.14 -0.04 2.79 3.22 2okjA1 ASN 367 HD21 0.11 -0.04 0.02 -0.04 7.03 7.07 2okjA1 ASN 367 HD22 0.17 0.01 0.04 -0.04 7.74 7.93 2okjA1 LEU 368 H 0.18 0.46 0.07 -0.55 8.37 8.53 2okjA1 LEU 368 HA 0.14 0.28 0.80 -0.75 4.35 4.82 2okjA1 LEU 368 HB2 0.19 -0.08 -0.10 -0.04 1.64 1.61 2okjA1 LEU 368 HB3 0.18 -0.03 -0.33 -0.04 1.64 1.42 2okjA1 LEU 368 HG 0.18 -0.09 -0.44 -0.04 1.64 1.25 2okjA1 LEU 368 HD13 0.15 0.07 -0.43 -0.04 0.93 0.67 2okjA1 LEU 368 HD23 0.24 -0.04 -0.29 -0.04 0.89 0.76 2okjA1 TRP 369 H 0.22 0.90 0.31 -0.55 7.97 8.86 2okjA1 TRP 369 HA 0.16 0.04 0.63 -0.75 4.62 4.69 2okjA1 TRP 369 HB2 0.34 0.11 0.19 -0.04 3.23 3.82 2okjA1 TRP 369 HB3 0.05 -0.02 0.29 -0.04 3.23 3.51 2okjA1 TRP 369 HD1 -0.11 -0.10 -0.51 -0.04 7.22 6.46 2okjA1 TRP 369 HE1 0.25 -0.10 -0.19 -0.04 10.20 10.13 2okjA1 TRP 369 HE3 0.41 0.11 0.02 -0.04 7.59 8.09 2okjA1 TRP 369 HZ2 0.18 -0.04 -0.16 -0.04 7.44 7.39 2okjA1 TRP 369 HZ3 0.14 0.04 -0.05 -0.04 7.13 7.22 2okjA1 TRP 369 HH2 0.12 -0.05 -0.08 -0.04 7.19 7.14 2okjA1 LEU 370 H -0.32 0.17 0.24 -0.55 8.37 7.92 2okjA1 LEU 370 HA -0.04 0.17 0.96 -0.75 4.35 4.69 2okjA1 LEU 370 HB2 -0.01 0.08 -0.04 -0.04 1.64 1.63 2okjA1 LEU 370 HB3 -0.10 0.03 0.23 -0.04 1.64 1.76 2okjA1 LEU 370 HG -0.04 -0.10 -0.29 -0.04 1.64 1.18 2okjA1 LEU 370 HD13 -0.06 0.00 -0.15 -0.04 0.93 0.68 2okjA1 LEU 370 HD23 -0.01 0.03 -0.21 -0.04 0.89 0.66 2okjA1 HIS 371 H -0.06 0.72 0.36 -0.55 8.41 8.88 2okjA1 HIS 371 HA 0.17 0.24 1.08 -0.75 4.63 5.37 2okjA1 HIS 371 HB2 0.39 0.03 -0.05 -0.04 3.26 3.59 2okjA1 HIS 371 HB3 -0.15 0.08 0.15 -0.04 3.20 3.23 2okjA1 HIS 371 HD2 0.14 -0.09 -0.18 -0.04 6.97 6.79 2okjA1 HIS 371 HE1 0.19 -0.02 -0.30 -0.04 7.75 7.57 2okjA1 VAL 372 H -0.31 0.72 0.39 -0.55 8.24 8.50 2okjA1 VAL 372 HA -0.19 0.26 1.17 -0.75 4.13 4.61 2okjA1 VAL 372 HB -0.13 0.06 0.26 -0.04 2.12 2.26 2okjA1 VAL 372 HG13 -0.12 -0.02 -0.11 -0.04 0.97 0.68 2okjA1 VAL 372 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.73 2okjA1 ASP 373 H -0.13 0.63 0.23 -0.55 8.40 8.59 2okjA1 ASP 373 HA -0.04 0.02 0.88 -0.75 4.63 4.74 2okjA1 ASP 373 HB2 0.14 0.03 0.04 -0.04 2.71 2.89 2okjA1 ASP 373 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 2okjA1 ALA 374 H -0.08 0.58 0.25 -0.55 8.40 8.60 2okjA1 ALA 374 HA -0.11 0.28 0.89 -0.75 4.34 4.65 2okjA1 ALA 374 HB3 -0.26 0.03 0.10 -0.04 1.41 1.24 2okjA1 ALA 375 H 0.01 0.06 -0.37 -0.55 8.40 7.55 2okjA1 ALA 375 HA 0.08 -0.17 0.38 -0.75 4.34 3.87 2okjA1 ALA 375 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.36 2okjA1 TRP 376 H 0.15 0.10 -0.16 -0.55 7.97 7.51 2okjA1 TRP 376 HA -0.07 0.24 0.71 -0.75 4.62 4.75 2okjA1 TRP 376 HB2 -0.12 -0.10 -0.04 -0.04 3.23 2.93 2okjA1 TRP 376 HB3 -0.16 0.19 0.06 -0.04 3.23 3.28 2okjA1 TRP 376 HD1 -0.29 0.02 -0.41 -0.04 7.22 6.50 2okjA1 TRP 376 HE1 -0.54 -0.05 -0.07 -0.04 10.20 9.50 2okjA1 TRP 376 HE3 -0.06 -0.01 0.08 -0.04 7.59 7.55 2okjA1 TRP 376 HZ2 -0.22 -0.10 -0.03 -0.04 7.44 7.06 2okjA1 TRP 376 HZ3 0.01 0.24 0.12 -0.04 7.13 7.46 2okjA1 TRP 376 HH2 0.01 0.08 -0.07 -0.04 7.19 7.17 2okjA1 GLY 377 H -0.05 0.17 0.13 -0.55 8.43 8.13 2okjA1 GLY 377 HA2 -0.07 0.09 0.48 -0.51 4.01 4.00 2okjA1 GLY 377 HA3 -0.09 0.24 0.38 -0.51 4.01 4.02 2okjA1 GLY 378 H -0.21 0.39 -0.32 -0.55 8.43 7.74 2okjA1 GLY 378 HA2 -0.77 0.02 0.34 -0.51 4.01 3.09 2okjA1 GLY 378 HA3 -1.08 0.11 0.31 -0.51 4.01 2.84 2okjA1 GLY 379 H -0.17 0.30 -0.29 -0.55 8.43 7.72 2okjA1 GLY 379 HA2 0.08 0.02 0.40 -0.51 4.01 4.00 2okjA1 GLY 379 HA3 -0.08 0.12 0.24 -0.51 4.01 3.78 2okjA1 LEU 380 H -0.28 0.43 -0.38 -0.55 8.37 7.60 2okjA1 LEU 380 HA -0.20 0.03 0.35 -0.75 4.35 3.78 2okjA1 LEU 380 HB2 -0.28 0.29 0.09 -0.04 1.64 1.70 2okjA1 LEU 380 HB3 -0.29 -0.00 -0.13 -0.04 1.64 1.17 2okjA1 LEU 380 HG -0.40 -0.06 -0.01 -0.04 1.64 1.13 2okjA1 LEU 380 HD13 -0.69 -0.02 -0.03 -0.04 0.93 0.16 2okjA1 LEU 380 HD23 -0.45 0.03 0.04 -0.04 0.89 0.47 2okjA1 LEU 381 H -0.36 0.40 -0.43 -0.55 8.37 7.43 2okjA1 LEU 381 HA -0.20 0.06 0.50 -0.75 4.35 3.95 2okjA1 LEU 381 HB2 -0.62 0.15 0.04 -0.04 1.64 1.16 2okjA1 LEU 381 HB3 -0.26 0.03 -0.06 -0.04 1.64 1.31 2okjA1 LEU 381 HG -0.54 -0.06 0.03 -0.04 1.64 1.03 2okjA1 LEU 381 HD13 -1.14 -0.01 -0.03 -0.04 0.93 -0.29 2okjA1 LEU 381 HD23 -0.28 0.03 -0.00 -0.04 0.89 0.60 2okjA1 MET 382 H -0.08 0.39 -0.38 -0.55 8.47 7.86 2okjA1 MET 382 HA 0.04 0.07 0.45 -0.75 4.52 4.33 2okjA1 MET 382 HB2 -0.02 0.17 -0.03 -0.04 2.15 2.23 2okjA1 MET 382 HB3 0.01 -0.08 0.05 -0.04 2.03 1.97 2okjA1 MET 382 HG2 0.09 0.06 0.03 -0.04 2.63 2.77 2okjA1 MET 382 HG3 -0.24 -0.05 0.01 -0.04 2.56 2.25 2okjA1 MET 382 HE3 -0.47 -0.01 0.03 -0.04 2.10 1.61 2okjA1 SER 383 H -0.05 0.40 -0.55 -0.55 8.46 7.71 2okjA1 SER 383 HA 0.02 0.12 0.95 -0.75 4.49 4.82 2okjA1 SER 383 HB2 0.02 0.11 0.01 -0.04 3.95 4.05 2okjA1 SER 383 HB3 -0.00 0.14 0.13 -0.04 3.93 4.15 2okjA1 ARG 384 H 0.01 0.20 0.14 -0.55 8.46 8.26 2okjA1 ARG 384 HA -0.01 0.15 0.47 -0.75 4.34 4.20 2okjA1 ARG 384 HB2 -0.00 -0.04 0.15 -0.04 1.90 1.97 2okjA1 ARG 384 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.77 2okjA1 ARG 384 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 2okjA1 ARG 384 HG3 0.01 0.06 0.01 -0.04 1.67 1.70 2okjA1 ARG 384 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 2okjA1 ARG 384 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 2okjA1 LYS 385 H -0.02 0.05 -0.11 -0.55 8.42 7.79 2okjA1 LYS 385 HA -0.10 0.12 0.47 -0.75 4.32 4.06 2okjA1 LYS 385 HB2 -0.08 -0.00 0.08 -0.04 1.87 1.82 2okjA1 LYS 385 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.72 2okjA1 LYS 385 HG2 -0.85 0.05 -0.27 -0.04 1.46 0.35 2okjA1 LYS 385 HG3 -0.24 0.00 0.04 -0.04 1.46 1.21 2okjA1 LYS 385 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2okjA1 LYS 385 HD3 -0.13 0.05 -0.05 -0.04 1.68 1.50 2okjA1 LYS 385 HE2 -0.08 -0.03 0.00 -0.04 2.99 2.85 2okjA1 LYS 385 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 2okjA1 HIS 386 H 0.01 0.10 -0.34 -0.55 8.41 7.64 2okjA1 HIS 386 HA -0.11 0.23 0.89 -0.75 4.63 4.88 2okjA1 HIS 386 HB2 -0.17 0.01 0.05 -0.04 3.26 3.12 2okjA1 HIS 386 HB3 -0.29 0.02 0.09 -0.04 3.20 2.97 2okjA1 HIS 386 HD2 -0.07 -0.08 -0.08 -0.04 6.97 6.70 2okjA1 HIS 386 HE1 -0.05 0.05 -0.07 -0.04 7.75 7.65 2okjA1 ARG 387 H -0.05 0.42 0.01 -0.55 8.46 8.29 2okjA1 ARG 387 HA -0.21 0.05 0.15 -0.75 4.34 3.57 2okjA1 ARG 387 HB2 -0.12 -0.06 0.11 -0.04 1.90 1.79 2okjA1 ARG 387 HB3 -0.08 0.25 0.16 -0.04 1.80 2.08 2okjA1 ARG 387 HG2 -0.03 0.06 0.09 -0.04 1.67 1.75 2okjA1 ARG 387 HG3 -0.04 -0.09 -0.19 -0.04 1.67 1.31 2okjA1 ARG 387 HD2 -0.03 0.11 -0.04 -0.04 3.22 3.22 2okjA1 ARG 387 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 2okjA1 HIS 388 H -0.02 0.19 -0.47 -0.55 8.41 7.57 2okjA1 HIS 388 HA -0.11 0.02 0.37 -0.75 4.63 4.16 2okjA1 HIS 388 HB2 -0.10 -0.04 0.07 -0.04 3.26 3.16 2okjA1 HIS 388 HB3 -0.10 0.05 0.05 -0.04 3.20 3.15 2okjA1 HIS 388 HD2 -0.16 0.13 -0.11 -0.04 6.97 6.79 2okjA1 HIS 388 HE1 -0.11 -0.02 -0.02 -0.04 7.75 7.56 2okjA1 LYS 389 H -0.79 0.54 -0.30 -0.55 8.42 7.32 2okjA1 LYS 389 HA -0.46 0.03 0.48 -0.75 4.32 3.61 2okjA1 LYS 389 HB2 -0.98 0.16 0.09 -0.04 1.87 1.10 2okjA1 LYS 389 HB3 -1.74 -0.11 0.07 -0.04 1.79 -0.02 2okjA1 LYS 389 HG2 -0.53 -0.07 0.09 -0.04 1.46 0.91 2okjA1 LYS 389 HG3 -0.98 -0.06 0.06 -0.04 1.46 0.45 2okjA1 LYS 389 HD2 -0.50 0.05 0.13 -0.04 1.69 1.33 2okjA1 LYS 389 HD3 -0.58 0.06 0.12 -0.04 1.68 1.23 2okjA1 LYS 389 HE2 -0.11 -0.09 0.11 -0.04 2.99 2.86 2okjA1 LYS 389 HE3 -0.13 -0.06 0.08 -0.04 2.99 2.84 2okjA1 LEU 390 H -0.30 0.54 -0.41 -0.55 8.37 7.65 2okjA1 LEU 390 HA -0.09 0.10 0.81 -0.75 4.35 4.42 2okjA1 LEU 390 HB2 -0.21 0.20 0.06 -0.04 1.64 1.65 2okjA1 LEU 390 HB3 -0.15 -0.10 0.15 -0.04 1.64 1.49 2okjA1 LEU 390 HG 0.02 -0.05 -0.22 -0.04 1.64 1.35 2okjA1 LEU 390 HD13 -0.28 0.04 -0.15 -0.04 0.93 0.50 2okjA1 LEU 390 HD23 -0.22 -0.01 -0.13 -0.04 0.89 0.49 2okjA1 ASN 391 H -0.11 0.49 -0.23 -0.55 8.53 8.13 2okjA1 ASN 391 HA -0.05 0.02 0.49 -0.75 4.76 4.46 2okjA1 ASN 391 HB2 -0.03 0.11 0.18 -0.04 2.88 3.10 2okjA1 ASN 391 HB3 -0.02 -0.07 -0.00 -0.04 2.79 2.67 2okjA1 ASN 391 HD21 0.01 -0.01 0.06 -0.04 7.03 7.04 2okjA1 ASN 391 HD22 0.01 -0.03 0.06 -0.04 7.74 7.73 2okjA1 GLY 392 H -0.02 0.18 0.20 -0.55 8.43 8.25 2okjA1 GLY 392 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2okjA1 GLY 392 HA3 -0.00 0.07 0.69 -0.51 4.01 4.25 2okjA1 ILE 393 H -0.05 0.58 -0.01 -0.55 8.25 8.22 2okjA1 ILE 393 HA -0.02 -0.03 0.33 -0.75 4.18 3.71 2okjA1 ILE 393 HB -0.11 0.09 0.16 -0.04 1.89 1.99 2okjA1 ILE 393 HG12 -0.21 0.05 -0.03 -0.04 1.49 1.25 2okjA1 ILE 393 HG13 -0.10 -0.11 0.10 -0.04 1.21 1.06 2okjA1 ILE 393 HG23 -0.16 0.06 0.04 -0.04 0.93 0.83 2okjA1 ILE 393 HD13 -0.25 -0.01 0.01 -0.04 0.88 0.59 2okjA1 GLU 394 H 0.01 -0.02 -0.30 -0.55 8.60 7.74 2okjA1 GLU 394 HA 0.18 0.12 0.21 -0.75 4.29 4.05 2okjA1 GLU 394 HB2 0.17 0.17 -0.01 -0.04 2.09 2.39 2okjA1 GLU 394 HB3 0.04 0.08 0.13 -0.04 1.99 2.20 2okjA1 GLU 394 HG2 0.08 0.05 -0.34 -0.04 2.34 2.09 2okjA1 GLU 394 HG3 0.06 0.03 -0.04 -0.04 2.34 2.35 2okjA1 ARG 395 H 0.09 0.41 -0.52 -0.55 8.46 7.90 2okjA1 ARG 395 HA 0.05 0.16 0.70 -0.75 4.34 4.50 2okjA1 ARG 395 HB2 0.03 0.14 0.06 -0.04 1.90 2.09 2okjA1 ARG 395 HB3 0.01 -0.03 0.09 -0.04 1.80 1.82 2okjA1 ARG 395 HG2 0.03 0.06 -0.11 -0.04 1.67 1.61 2okjA1 ARG 395 HG3 0.03 -0.10 -0.05 -0.04 1.67 1.51 2okjA1 ARG 395 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 2okjA1 ARG 395 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 2okjA1 ALA 396 H 0.21 0.41 -0.24 -0.55 8.40 8.23 2okjA1 ALA 396 HA -0.01 -0.02 0.53 -0.75 4.34 4.08 2okjA1 ALA 396 HB3 0.16 0.01 0.08 -0.04 1.41 1.62 2okjA1 ASN 397 H -0.29 0.44 0.43 -0.55 8.53 8.57 2okjA1 ASN 397 HA -0.54 0.13 0.83 -0.75 4.76 4.42 2okjA1 ASN 397 HB2 -2.01 -0.00 0.16 -0.04 2.88 0.99 2okjA1 ASN 397 HB3 -2.08 -0.05 0.14 -0.04 2.79 0.76 2okjA1 ASN 397 HD21 -0.31 0.07 0.02 -0.04 7.03 6.77 2okjA1 ASN 397 HD22 -0.56 -0.07 0.07 -0.04 7.74 7.14 2okjA1 SER 398 H 0.13 0.38 0.30 -0.55 8.46 8.72 2okjA1 SER 398 HA 0.57 0.27 0.69 -0.75 4.49 5.26 2okjA1 SER 398 HB2 0.60 0.02 0.10 -0.04 3.95 4.63 2okjA1 SER 398 HB3 0.86 0.04 -0.05 -0.04 3.93 4.74 2okjA1 VAL 399 H 0.39 0.64 0.33 -0.55 8.24 9.05 2okjA1 VAL 399 HA -0.08 0.21 1.05 -0.75 4.13 4.55 2okjA1 VAL 399 HB -0.05 -0.03 0.05 -0.04 2.12 2.05 2okjA1 VAL 399 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.68 2okjA1 VAL 399 HG23 -0.07 0.00 -0.20 -0.04 0.95 0.65 2okjA1 THR 400 H -0.02 0.46 0.35 -0.55 8.28 8.52 2okjA1 THR 400 HA 0.18 0.34 1.04 -0.75 4.39 5.20 2okjA1 THR 400 HB 0.19 -0.11 0.20 -0.04 4.32 4.56 2okjA1 THR 400 HG23 0.11 -0.01 -0.13 -0.04 1.22 1.14 2okjA1 TRP 401 H 0.18 0.62 0.22 -0.55 7.97 8.43 2okjA1 TRP 401 HA -0.07 0.20 0.49 -0.75 4.62 4.48 2okjA1 TRP 401 HB2 -0.09 0.05 -0.34 -0.04 3.23 2.81 2okjA1 TRP 401 HB3 -0.09 -0.02 0.01 -0.04 3.23 3.09 2okjA1 TRP 401 HD1 -0.13 0.01 -0.29 -0.04 7.22 6.77 2okjA1 TRP 401 HE1 -0.19 0.00 -0.40 -0.04 10.20 9.58 2okjA1 TRP 401 HE3 -0.11 -0.02 -0.13 -0.04 7.59 7.29 2okjA1 TRP 401 HZ2 -0.20 -0.01 -0.11 -0.04 7.44 7.08 2okjA1 TRP 401 HZ3 -0.05 0.17 -0.01 -0.04 7.13 7.20 2okjA1 TRP 401 HH2 -0.03 0.01 -0.10 -0.04 7.19 7.03 2okjA1 ASN 402 H 0.26 0.40 0.22 -0.55 8.53 8.86 2okjA1 ASN 402 HA -0.07 0.15 1.22 -0.75 4.76 5.30 2okjA1 ASN 402 HB2 -0.09 0.40 0.32 -0.04 2.88 3.48 2okjA1 ASN 402 HB3 -0.64 -0.05 0.14 -0.04 2.79 2.19 2okjA1 ASN 402 HD21 0.01 -0.31 0.07 -0.04 7.03 6.75 2okjA1 ASN 402 HD22 -0.22 0.16 0.01 -0.04 7.74 7.65 2okjA1 PRO 403 HA -0.26 0.06 0.58 -0.51 4.44 4.31 2okjA1 PRO 403 HB2 -0.62 -0.00 -0.05 -0.04 2.28 1.56 2okjA1 PRO 403 HB3 -1.23 0.03 0.03 -0.04 2.02 0.80 2okjA1 PRO 403 HG2 -0.80 -0.02 -0.09 -0.04 2.03 1.08 2okjA1 PRO 403 HG3 -1.06 0.06 -0.06 -0.04 2.03 0.93 2okjA1 PRO 403 HD2 -0.19 0.15 0.03 -0.04 3.68 3.63 2okjA1 PRO 403 HD3 -0.41 0.21 -0.22 -0.04 3.65 3.19 2okjA1 HIS 404 H -0.14 0.32 -0.24 -0.55 8.41 7.80 2okjA1 HIS 404 HA -0.00 0.25 0.31 -0.75 4.63 4.43 2okjA1 HIS 404 HB2 0.03 0.16 -0.22 -0.04 3.26 3.18 2okjA1 HIS 404 HB3 0.00 -0.08 -0.16 -0.04 3.20 2.93 2okjA1 HIS 404 HD2 0.05 0.12 -0.01 -0.04 6.97 7.09 2okjA1 HIS 404 HE1 0.04 -0.23 0.00 -0.04 7.75 7.52 2okjA1 MET 406 HA 0.19 0.07 0.40 -0.75 4.52 4.42 2okjA1 MET 406 HB2 -0.08 -0.09 0.18 -0.04 2.15 2.12 2okjA1 MET 406 HB3 -0.07 -0.02 -0.05 -0.04 2.03 1.85 2okjA1 MET 406 HG2 -0.95 0.03 0.16 -0.04 2.63 1.83 2okjA1 MET 406 HG3 -0.36 -0.07 0.07 -0.04 2.56 2.16 2okjA1 MET 406 HE3 -0.10 -0.02 0.03 -0.04 2.10 1.98 2okjA1 MET 407 H 0.03 0.19 0.17 -0.55 8.47 8.32 2okjA1 MET 407 HA 0.11 0.10 0.52 -0.75 4.52 4.49 2okjA1 MET 407 HB2 -0.19 0.10 0.22 -0.04 2.15 2.23 2okjA1 MET 407 HB3 -0.31 -0.07 0.13 -0.04 2.03 1.73 2okjA1 MET 407 HG2 -0.25 0.05 0.04 -0.04 2.63 2.43 2okjA1 MET 407 HG3 -0.03 -0.03 0.08 -0.04 2.56 2.53 2okjA1 MET 407 HE3 -0.39 -0.02 -0.07 -0.04 2.10 1.58 2okjA1 GLY 408 H 0.10 0.14 -0.61 -0.55 8.43 7.52 2okjA1 GLY 408 HA2 0.13 0.12 0.11 -0.51 4.01 3.86 2okjA1 GLY 408 HA3 0.12 0.06 0.17 -0.51 4.01 3.86 2okjA1 VAL 409 H 0.06 0.35 -0.28 -0.55 8.24 7.81 2okjA1 VAL 409 HA 0.10 -0.01 0.52 -0.75 4.13 3.99 2okjA1 VAL 409 HB -0.02 -0.10 -0.48 -0.04 2.12 1.47 2okjA1 VAL 409 HG13 0.07 0.04 -0.21 -0.04 0.97 0.83 2okjA1 VAL 409 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.70 2okjA1 LEU 410 H 0.07 0.01 0.01 -0.55 8.37 7.91 2okjA1 LEU 410 HA 0.05 0.12 0.38 -0.75 4.35 4.15 2okjA1 LEU 410 HB2 0.04 -0.07 0.00 -0.04 1.64 1.57 2okjA1 LEU 410 HB3 0.03 0.12 -0.08 -0.04 1.64 1.67 2okjA1 LEU 410 HG 0.03 0.08 -0.01 -0.04 1.64 1.70 2okjA1 LEU 410 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 2okjA1 LEU 410 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 2okjA1 LEU 411 H -0.00 0.14 0.09 -0.55 8.37 8.05 2okjA1 LEU 411 HA -0.21 -0.14 0.39 -0.75 4.35 3.64 2okjA1 GLN 412 H -0.03 0.10 0.09 -0.55 8.47 8.09 2okjA1 GLN 412 HA -0.32 -0.02 0.39 -0.75 4.36 3.65 2okjA1 GLN 412 HB2 -0.00 0.06 0.07 -0.04 2.15 2.23 2okjA1 GLN 412 HB3 0.03 -0.08 -0.05 -0.04 2.02 1.88 2okjA1 GLN 412 HG2 -0.23 -0.03 -0.01 -0.04 2.40 2.08 2okjA1 GLN 412 HG3 -0.12 0.07 -0.08 -0.04 2.39 2.22 2okjA1 GLN 412 HE21 0.03 0.26 -0.25 -0.04 6.97 6.97 2okjA1 GLN 412 HE22 -0.01 -0.09 -0.12 -0.04 7.69 7.43 2okjA1 CYS 413 H 0.46 0.11 -0.02 -0.55 8.50 8.50 2okjA1 CYS 413 HA 0.20 0.11 0.55 -0.75 4.58 4.69 2okjA1 CYS 413 HB2 0.07 0.24 -0.24 -0.04 2.97 3.00 2okjA1 CYS 413 HB3 0.04 -0.12 -0.02 -0.04 2.97 2.82 2okjA1 SER 414 H 0.31 0.32 0.14 -0.55 8.46 8.69 2okjA1 SER 414 HA 0.04 0.26 1.07 -0.75 4.49 5.11 2okjA1 SER 414 HB2 0.20 -0.08 -0.17 -0.04 3.95 3.86 2okjA1 SER 414 HB3 0.18 0.05 -0.03 -0.04 3.93 4.08 2okjA1 ALA 415 H -0.09 0.76 0.38 -0.55 8.40 8.91 2okjA1 ALA 415 HA -0.35 0.22 1.16 -0.75 4.34 4.62 2okjA1 ALA 415 HB3 -0.66 0.02 -0.04 -0.04 1.41 0.70 2okjA1 ILE 416 H -0.14 0.61 0.34 -0.55 8.25 8.51 2okjA1 ILE 416 HA 0.11 0.23 0.94 -0.75 4.18 4.71 2okjA1 ILE 416 HB 0.08 -0.10 0.11 -0.04 1.89 1.94 2okjA1 ILE 416 HG12 0.14 -0.02 -0.15 -0.04 1.49 1.42 2okjA1 ILE 416 HG13 0.17 0.03 -0.37 -0.04 1.21 1.00 2okjA1 ILE 416 HG23 -0.37 -0.00 0.04 -0.04 0.93 0.56 2okjA1 ILE 416 HD13 0.32 0.06 -0.16 -0.04 0.88 1.06 2okjA1 LEU 417 H 0.19 0.74 0.30 -0.55 8.37 9.06 2okjA1 LEU 417 HA 0.19 0.22 1.01 -0.75 4.35 5.02 2okjA1 LEU 417 HB2 0.10 -0.08 0.10 -0.04 1.64 1.71 2okjA1 LEU 417 HB3 0.23 0.12 0.02 -0.04 1.64 1.98 2okjA1 LEU 417 HG 0.09 -0.04 -0.20 -0.04 1.64 1.45 2okjA1 LEU 417 HD13 0.07 -0.00 -0.19 -0.04 0.93 0.76 2okjA1 LEU 417 HD23 0.00 0.03 -0.14 -0.04 0.89 0.73 2okjA1 VAL 418 H 0.33 0.59 -0.01 -0.55 8.24 8.59 2okjA1 VAL 418 HA 0.34 0.25 1.03 -0.75 4.13 4.99 2okjA1 VAL 418 HB 0.17 -0.10 -0.09 -0.04 2.12 2.07 2okjA1 VAL 418 HG13 0.32 0.00 -0.03 -0.04 0.97 1.22 2okjA1 VAL 418 HG23 0.25 -0.01 -0.31 -0.04 0.95 0.84 2okjA1 LYS 419 H -0.40 0.68 0.22 -0.55 8.42 8.37 2okjA1 LYS 419 HA -1.16 0.04 0.38 -0.75 4.32 2.83 2okjA1 LYS 419 HB2 -1.84 0.15 0.11 -0.04 1.87 0.25 2okjA1 LYS 419 HB3 -0.70 -0.03 0.25 -0.04 1.79 1.27 2okjA1 LYS 419 HG2 -0.51 -0.04 -0.06 -0.04 1.46 0.82 2okjA1 LYS 419 HG3 -0.68 -0.09 0.02 -0.04 1.46 0.68 2okjA1 LYS 419 HD2 -0.62 -0.09 0.04 -0.04 1.69 0.98 2okjA1 LYS 419 HD3 -2.06 0.04 0.02 -0.04 1.68 -0.36 2okjA1 LYS 419 HE2 -0.52 0.10 -0.05 -0.04 2.99 2.49 2okjA1 LYS 419 HE3 -0.35 -0.11 -0.02 -0.04 2.99 2.48 2okjA1 GLU 420 H -0.17 0.13 -0.01 -0.55 8.60 8.01 2okjA1 GLU 420 HA -0.10 0.10 0.74 -0.75 4.29 4.28 2okjA1 GLU 420 HB2 -0.11 0.03 0.06 -0.04 2.09 2.04 2okjA1 GLU 420 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 2okjA1 GLU 420 HG2 0.02 0.13 -0.18 -0.04 2.34 2.27 2okjA1 GLU 420 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2okjA1 LYS 421 H -0.01 0.14 0.18 -0.55 8.42 8.17 2okjA1 LYS 421 HA 0.04 0.01 0.44 -0.75 4.32 4.06 2okjA1 LYS 421 HB2 0.01 0.09 0.05 -0.04 1.87 1.98 2okjA1 LYS 421 HB3 0.01 -0.01 0.09 -0.04 1.79 1.83 2okjA1 LYS 421 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 2okjA1 LYS 421 HG3 0.03 -0.04 0.06 -0.04 1.46 1.46 2okjA1 LYS 421 HD2 0.02 0.27 0.04 -0.04 1.69 1.97 2okjA1 LYS 421 HD3 0.00 -0.07 0.03 -0.04 1.68 1.61 2okjA1 LYS 421 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 2okjA1 LYS 421 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.90 2okjA1 GLY 422 H 0.04 0.09 0.14 -0.55 8.43 8.15 2okjA1 GLY 422 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 2okjA1 GLY 422 HA3 0.04 0.27 0.63 -0.51 4.01 4.44 2okjA1 ILE 423 H 0.10 0.26 -0.35 -0.55 8.25 7.71 2okjA1 ILE 423 HA 0.18 0.18 0.44 -0.75 4.18 4.23 2okjA1 ILE 423 HB 0.22 -0.03 0.05 -0.04 1.89 2.09 2okjA1 ILE 423 HG12 0.22 0.07 -0.07 -0.04 1.49 1.67 2okjA1 ILE 423 HG13 0.16 0.00 -0.18 -0.04 1.21 1.15 2okjA1 ILE 423 HG23 0.23 0.01 -0.13 -0.04 0.93 1.00 2okjA1 ILE 423 HD13 0.39 0.01 -0.03 -0.04 0.88 1.22 2okjA1 LEU 424 H 0.08 0.05 -0.03 -0.55 8.37 7.93 2okjA1 LEU 424 HA 0.05 0.14 0.38 -0.75 4.35 4.16 2okjA1 LEU 424 HB2 0.05 -0.13 0.06 -0.04 1.64 1.57 2okjA1 LEU 424 HB3 0.06 0.25 -0.01 -0.04 1.64 1.89 2okjA1 LEU 424 HG 0.11 -0.05 -0.03 -0.04 1.64 1.63 2okjA1 LEU 424 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2okjA1 LEU 424 HD23 0.12 0.02 -0.08 -0.04 0.89 0.91 2okjA1 GLN 425 H 0.00 -0.08 -0.30 -0.55 8.47 7.55 2okjA1 GLN 425 HA -0.05 0.08 0.38 -0.75 4.36 4.02 2okjA1 GLN 425 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 2okjA1 GLN 425 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 2okjA1 GLN 425 HG2 -0.04 -0.01 -0.04 -0.04 2.40 2.27 2okjA1 GLN 425 HG3 -0.06 0.08 -0.23 -0.04 2.39 2.14 2okjA1 GLN 425 HE21 -0.20 -0.08 -0.07 -0.04 6.97 6.58 2okjA1 GLN 425 HE22 -0.13 0.04 -0.06 -0.04 7.69 7.50 2okjA1 GLY 426 H -0.05 0.45 -0.16 -0.55 8.43 8.13 2okjA1 GLY 426 HA2 -0.10 0.00 0.36 -0.51 4.01 3.76 2okjA1 GLY 426 HA3 -0.07 0.07 0.29 -0.51 4.01 3.78 2okjA1 CYS 427 H -0.43 0.47 -0.20 -0.55 8.50 7.78 2okjA1 CYS 427 HA -1.21 0.03 0.39 -0.75 4.58 3.03 2okjA1 CYS 427 HB2 -0.26 -0.03 0.05 -0.04 2.97 2.70 2okjA1 CYS 427 HB3 -0.15 0.02 0.09 -0.04 2.97 2.90 2okjA1 ASN 428 H -0.16 0.26 -0.26 -0.55 8.53 7.82 2okjA1 ASN 428 HA -0.07 0.13 0.56 -0.75 4.76 4.62 2okjA1 ASN 428 HB2 -0.00 0.06 -0.00 -0.04 2.88 2.90 2okjA1 ASN 428 HB3 0.01 0.15 -0.26 -0.04 2.79 2.65 2okjA1 ASN 428 HD21 0.22 -0.22 -0.11 -0.04 7.03 6.87 2okjA1 ASN 428 HD22 0.15 0.35 -0.03 -0.04 7.74 8.17 2okjA1 GLN 429 H -0.13 0.37 0.05 -0.55 8.47 8.22 2okjA1 GLN 429 HA -0.13 0.03 0.43 -0.75 4.36 3.94 2okjA1 GLN 429 HB2 -0.16 -0.25 0.09 -0.04 2.15 1.79 2okjA1 GLN 429 HB3 -0.13 0.07 0.13 -0.04 2.02 2.05 2okjA1 GLN 429 HG2 -0.10 0.20 0.06 -0.04 2.40 2.52 2okjA1 GLN 429 HG3 -0.08 -0.05 -0.19 -0.04 2.39 2.03 2okjA1 GLN 429 HE21 -0.02 -0.10 -0.08 -0.04 6.97 6.73 2okjA1 GLN 429 HE22 -0.03 0.12 -0.01 -0.04 7.69 7.72 2okjA1 MET 430 H -0.13 -0.12 0.28 -0.55 8.47 7.96 2okjA1 MET 430 HA -0.05 0.25 0.68 -0.75 4.52 4.65 2okjA1 MET 430 HB2 -0.04 -0.07 0.09 -0.04 2.15 2.09 2okjA1 MET 430 HB3 -0.03 -0.06 0.09 -0.04 2.03 1.99 2okjA1 MET 430 HG2 -0.03 0.26 -0.22 -0.04 2.63 2.60 2okjA1 MET 430 HG3 -0.01 -0.08 0.00 -0.04 2.56 2.44 2okjA1 MET 430 HE3 -0.02 0.05 -0.02 -0.04 2.10 2.07 2okjA1 CYS 431 H -0.18 -0.09 0.17 -0.55 8.50 7.86 2okjA1 CYS 431 HA -0.15 -0.04 0.28 -0.75 4.58 3.91 2okjA1 CYS 431 HB2 -0.04 0.14 -0.06 -0.04 2.97 2.97 2okjA1 CYS 431 HB3 -0.05 -0.04 0.06 -0.04 2.97 2.90 2okjA1 ALA 432 H -0.01 -0.07 -0.12 -0.55 8.40 7.65 2okjA1 ALA 432 HA -0.09 0.09 0.29 -0.75 4.34 3.88 2okjA1 ALA 432 HB3 -0.46 -0.01 0.08 -0.04 1.41 0.98 2okjA1 GLY 433 H -0.04 0.03 0.15 -0.55 8.43 8.02 2okjA1 GLY 433 HA2 0.20 -0.05 0.41 -0.51 4.01 4.06 2okjA1 GLY 433 HA3 0.40 -0.04 0.34 -0.51 4.01 4.20 2okjA1 TYR 434 H 0.03 -0.14 -0.09 -0.55 8.29 7.53 2okjA1 TYR 434 HA -0.17 -0.07 0.22 -0.75 4.56 3.80 2okjA1 TYR 434 HB2 -0.10 0.02 0.02 -0.04 3.06 2.97 2okjA1 TYR 434 HB3 -0.05 -0.03 0.09 -0.04 2.98 2.95 2okjA1 TYR 434 HD2 -0.07 -0.03 -0.01 -0.04 7.15 7.00 2okjA1 TYR 434 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 2okjA1 LEU 435 H -1.09 0.02 -0.10 -0.55 8.37 6.65 2okjA1 LEU 435 HA -0.21 -0.06 -0.01 -0.75 4.35 3.31 2okjA1 LEU 435 HB2 -0.21 0.01 0.01 -0.04 1.64 1.41 2okjA1 LEU 435 HB3 -0.13 -0.06 0.00 -0.04 1.64 1.42 2okjA1 LEU 435 HG -0.67 -0.03 0.08 -0.04 1.64 0.98 2okjA1 LEU 435 HD13 -0.30 0.00 -0.05 -0.04 0.93 0.54 2okjA1 LEU 435 HD23 -0.75 0.03 -0.21 -0.04 0.89 -0.07 2okjA1 PHE 436 H -0.04 0.08 0.10 -0.55 8.34 7.93 2okjA1 PHE 436 HA -0.04 0.21 0.30 -0.75 4.62 4.34 2okjA1 PHE 436 HB2 -0.06 0.15 -0.18 -0.04 3.15 3.01 2okjA1 PHE 436 HB3 -0.03 0.07 -0.04 -0.04 3.06 3.01 2okjA1 PHE 436 HD2 -0.07 0.17 -0.04 -0.04 7.28 7.29 2okjA1 PHE 436 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.28 2okjA1 PHE 436 HZ -0.03 0.07 -0.21 -0.04 7.32 7.11 2okjA1 GLN 437 H 0.04 0.39 0.16 -0.55 8.47 8.51 2okjA1 GLN 437 HA 0.02 0.14 0.41 -0.75 4.36 4.17 2okjA1 GLN 437 HB2 -0.03 -0.09 0.04 -0.04 2.15 2.02 2okjA1 GLN 437 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.97 2okjA1 GLN 437 HG2 -0.00 0.09 0.01 -0.04 2.40 2.45 2okjA1 GLN 437 HG3 0.00 0.06 0.12 -0.04 2.39 2.53 2okjA1 GLN 437 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.94 2okjA1 GLN 437 HE22 0.01 0.07 -0.01 -0.04 7.69 7.72 2okjA1 PRO 438 HA 0.01 0.13 0.78 -0.51 4.44 4.85 2okjA1 PRO 438 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.28 2okjA1 PRO 438 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 2okjA1 PRO 438 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 2okjA1 PRO 438 HG3 0.02 0.12 -0.01 -0.04 2.03 2.12 2okjA1 PRO 438 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2okjA1 PRO 438 HD3 0.03 0.17 0.17 -0.04 3.65 3.97 2okjA1 ASP 439 H -0.01 0.09 -0.08 -0.55 8.40 7.85 2okjA1 ASP 439 HA -0.03 0.26 0.65 -0.75 4.63 4.76 2okjA1 ASP 439 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 2okjA1 ASP 439 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 2okjA1 LYS 440 H -0.10 0.19 -0.53 -0.55 8.42 7.42 2okjA1 LYS 440 HA -0.06 0.11 0.64 -0.75 4.32 4.25 2okjA1 LYS 440 HB2 -0.44 0.12 0.00 -0.04 1.87 1.51 2okjA1 LYS 440 HB3 -0.37 -0.15 0.09 -0.04 1.79 1.32 2okjA1 LYS 440 HG2 -0.06 0.01 -0.06 -0.04 1.46 1.30 2okjA1 LYS 440 HG3 -0.11 0.08 -0.14 -0.04 1.46 1.25 2okjA1 LYS 440 HD2 -0.37 0.00 -0.01 -0.04 1.69 1.27 2okjA1 LYS 440 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 2okjA1 LYS 440 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.85 2okjA1 LYS 440 HE3 -0.01 0.08 0.00 -0.04 2.99 3.02 2okjA1 GLN 441 H -0.01 0.08 0.13 -0.55 8.47 8.13 2okjA1 GLN 441 HA -0.00 0.19 0.52 -0.75 4.36 4.31 2okjA1 GLN 441 HB2 0.08 0.00 0.02 -0.04 2.15 2.21 2okjA1 GLN 441 HB3 0.03 0.04 0.09 -0.04 2.02 2.15 2okjA1 GLN 441 HG2 0.06 0.04 0.04 -0.04 2.40 2.50 2okjA1 GLN 441 HG3 0.04 -0.04 0.14 -0.04 2.39 2.49 2okjA1 GLN 441 HE21 0.19 -0.00 -0.03 -0.04 6.97 7.08 2okjA1 GLN 441 HE22 0.10 0.03 -0.03 -0.04 7.69 7.75 2okjA1 TYR 442 H -0.21 -0.02 -0.21 -0.55 8.29 7.30 2okjA1 TYR 442 HA -0.01 0.25 0.87 -0.75 4.56 4.92 2okjA1 TYR 442 HB2 -0.10 -0.02 0.08 -0.04 3.06 2.98 2okjA1 TYR 442 HB3 0.02 0.03 -0.06 -0.04 2.98 2.93 2okjA1 TYR 442 HD2 0.01 0.10 -0.19 -0.04 7.15 7.04 2okjA1 TYR 442 HE2 0.14 -0.01 -0.10 -0.04 6.85 6.84 2okjA1 ASP 443 H 0.15 0.14 0.10 -0.55 8.40 8.24 2okjA1 ASP 443 HA 0.06 0.11 0.48 -0.75 4.63 4.52 2okjA1 ASP 443 HB2 0.13 0.08 0.14 -0.04 2.71 3.02 2okjA1 ASP 443 HB3 0.33 -0.01 0.18 -0.04 2.70 3.15 2okjA1 VAL 444 H -0.00 0.27 0.26 -0.55 8.24 8.22 2okjA1 VAL 444 HA 0.04 0.04 0.34 -0.75 4.13 3.79 2okjA1 VAL 444 HB 0.03 -0.00 0.23 -0.04 2.12 2.34 2okjA1 VAL 444 HG13 -0.20 0.05 0.09 -0.04 0.97 0.87 2okjA1 VAL 444 HG23 -0.01 0.02 0.10 -0.04 0.95 1.02 2okjA1 SER 445 H 0.06 0.07 -0.26 -0.55 8.46 7.78 2okjA1 SER 445 HA -0.01 0.16 0.53 -0.75 4.49 4.42 2okjA1 SER 445 HB2 -0.11 0.05 0.09 -0.04 3.95 3.94 2okjA1 SER 445 HB3 -0.04 -0.00 0.08 -0.04 3.93 3.93 2okjA1 TYR 446 H 0.27 0.28 -0.41 -0.55 8.29 7.88 2okjA1 TYR 446 HA 0.09 0.18 0.62 -0.75 4.56 4.69 2okjA1 TYR 446 HB2 0.02 0.16 0.07 -0.04 3.06 3.27 2okjA1 TYR 446 HB3 -0.01 -0.08 0.11 -0.04 2.98 2.97 2okjA1 TYR 446 HD2 -0.01 0.05 0.00 -0.04 7.15 7.15 2okjA1 TYR 446 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2okjA1 ASP 447 H 0.24 0.52 -0.30 -0.55 8.40 8.32 2okjA1 ASP 447 HA 0.33 -0.07 0.94 -0.75 4.63 5.08 2okjA1 ASP 447 HB2 0.28 0.25 0.33 -0.04 2.71 3.53 2okjA1 ASP 447 HB3 0.42 0.05 0.21 -0.04 2.70 3.34 2okjA1 THR 448 H 0.26 0.20 0.03 -0.55 8.28 8.21 2okjA1 THR 448 HA 0.11 0.19 0.50 -0.75 4.39 4.44 2okjA1 THR 448 HB 0.18 0.04 0.01 -0.04 4.32 4.50 2okjA1 THR 448 HG23 0.11 -0.01 0.02 -0.04 1.22 1.30 2okjA1 GLY 449 H 0.35 0.37 0.04 -0.55 8.43 8.65 2okjA1 GLY 449 HA2 0.27 0.02 0.28 -0.51 4.01 4.06 2okjA1 GLY 449 HA3 0.44 0.07 0.35 -0.51 4.01 4.36 2okjA1 ASP 450 H -0.06 0.11 -0.32 -0.55 8.40 7.59 2okjA1 ASP 450 HA -0.10 0.21 0.42 -0.75 4.63 4.41 2okjA1 ASP 450 HB2 -1.25 -0.03 0.05 -0.04 2.71 1.44 2okjA1 ASP 450 HB3 -0.39 0.06 -0.00 -0.04 2.70 2.32 2okjA1 LYS 451 H 0.02 0.29 -0.31 -0.55 8.42 7.87 2okjA1 LYS 451 HA -0.01 0.27 0.67 -0.75 4.32 4.50 2okjA1 LYS 451 HB2 0.02 -0.18 -0.27 -0.04 1.87 1.40 2okjA1 LYS 451 HB3 -0.00 -0.07 -0.07 -0.04 1.79 1.60 2okjA1 LYS 451 HG2 0.07 0.33 -0.01 -0.04 1.46 1.80 2okjA1 LYS 451 HG3 0.04 -0.09 -0.20 -0.04 1.46 1.17 2okjA1 LYS 451 HD2 0.02 -0.06 0.00 -0.04 1.69 1.61 2okjA1 LYS 451 HD3 0.06 0.04 0.06 -0.04 1.68 1.80 2okjA1 LYS 451 HE2 0.04 0.07 -0.03 -0.04 2.99 3.03 2okjA1 LYS 451 HE3 0.03 -0.18 -0.00 -0.04 2.99 2.80 2okjA1 ALA 452 H 0.11 0.27 -0.31 -0.55 8.40 7.93 2okjA1 ALA 452 HA 0.36 0.01 0.66 -0.75 4.34 4.62 2okjA1 ALA 452 HB3 0.21 0.01 0.06 -0.04 1.41 1.65 2okjA1 ILE 453 H 0.21 -0.02 0.11 -0.55 8.25 8.01 2okjA1 ILE 453 HA 0.01 0.29 0.71 -0.75 4.18 4.43 2okjA1 ILE 453 HB -0.24 0.04 0.02 -0.04 1.89 1.67 2okjA1 ILE 453 HG12 -0.13 -0.05 -0.04 -0.04 1.49 1.23 2okjA1 ILE 453 HG13 -0.04 -0.04 -0.08 -0.04 1.21 1.00 2okjA1 ILE 453 HG23 -0.28 -0.04 -0.04 -0.04 0.93 0.53 2okjA1 ILE 453 HD13 -0.04 0.04 0.04 -0.04 0.88 0.87 2okjA1 GLN 454 H 0.15 -0.10 -0.03 -0.55 8.47 7.94 2okjA1 GLN 454 HA 0.09 0.08 0.56 -0.75 4.36 4.33 2okjA1 GLN 454 HB2 0.16 -0.05 -0.05 -0.04 2.15 2.17 2okjA1 GLN 454 HB3 0.13 0.20 -0.14 -0.04 2.02 2.17 2okjA1 GLN 454 HG2 0.09 0.03 0.03 -0.04 2.40 2.50 2okjA1 GLN 454 HG3 0.11 -0.09 0.00 -0.04 2.39 2.37 2okjA1 GLN 454 HE21 0.11 -0.13 0.06 -0.04 6.97 6.97 2okjA1 GLN 454 HE22 0.09 0.06 0.06 -0.04 7.69 7.85 2okjA1 CYS 455 H 0.13 0.06 0.06 -0.55 8.50 8.20 2okjA1 CYS 455 HA 0.21 0.25 0.72 -0.75 4.58 5.01 2okjA1 CYS 455 HB2 0.13 0.12 0.06 -0.04 2.97 3.24 2okjA1 CYS 455 HB3 0.16 -0.14 0.21 -0.04 2.97 3.16 2okjA1 GLY 456 H 0.21 0.11 0.11 -0.55 8.43 8.31 2okjA1 GLY 456 HA2 0.11 -0.01 0.56 -0.51 4.01 4.16 2okjA1 GLY 456 HA3 0.12 0.05 0.30 -0.51 4.01 3.97 2okjA1 ARG 457 H -0.13 0.05 0.19 -0.55 8.46 8.01 2okjA1 ARG 457 HA 0.08 0.15 0.79 -0.75 4.34 4.60 2okjA1 ARG 457 HB2 0.13 0.14 -0.26 -0.04 1.90 1.86 2okjA1 ARG 457 HB3 0.07 -0.14 -0.00 -0.04 1.80 1.68 2okjA1 ARG 457 HG2 0.08 0.06 -0.22 -0.04 1.67 1.56 2okjA1 ARG 457 HG3 0.12 -0.04 0.00 -0.04 1.67 1.72 2okjA1 ARG 457 HD2 0.17 0.15 -0.02 -0.04 3.22 3.49 2okjA1 ARG 457 HD3 0.17 -0.01 -0.03 -0.04 3.22 3.31 2okjA1 HIS 458 H 0.14 0.15 0.08 -0.55 8.41 8.24 2okjA1 HIS 458 HA -0.06 0.14 0.49 -0.75 4.63 4.44 2okjA1 HIS 458 HB2 -0.01 0.03 0.06 -0.04 3.26 3.30 2okjA1 HIS 458 HB3 0.00 -0.03 0.00 -0.04 3.20 3.13 2okjA1 HIS 458 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 2okjA1 HIS 458 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 2okjA1 VAL 459 H -0.71 0.25 0.17 -0.55 8.24 7.41 2okjA1 VAL 459 HA -0.24 0.03 0.62 -0.75 4.13 3.79 2okjA1 VAL 459 HB -0.62 0.06 0.21 -0.04 2.12 1.73 2okjA1 VAL 459 HG13 -0.95 -0.05 -0.03 -0.04 0.97 -0.11 2okjA1 VAL 459 HG23 -0.37 0.08 -0.04 -0.04 0.95 0.58 2okjA1 ASP 460 H -0.11 0.23 0.19 -0.55 8.40 8.17 2okjA1 ASP 460 HA 0.03 0.27 0.87 -0.75 4.63 5.04 2okjA1 ASP 460 HB2 -0.02 -0.06 0.04 -0.04 2.71 2.63 2okjA1 ASP 460 HB3 0.03 0.08 0.21 -0.04 2.70 2.98 2okjA1 ILE 461 H -0.20 0.06 -0.02 -0.55 8.25 7.54 2okjA1 ILE 461 HA -0.24 0.15 0.32 -0.75 4.18 3.65 2okjA1 ILE 461 HB -0.32 0.03 0.06 -0.04 1.89 1.61 2okjA1 ILE 461 HG12 -0.00 0.04 -0.33 -0.04 1.49 1.16 2okjA1 ILE 461 HG13 0.05 -0.05 -0.26 -0.04 1.21 0.91 2okjA1 ILE 461 HG23 -0.02 0.06 0.03 -0.04 0.93 0.96 2okjA1 ILE 461 HD13 -0.08 0.02 -0.04 -0.04 0.88 0.74 2okjA1 PHE 462 H -0.00 0.13 -0.15 -0.55 8.34 7.77 2okjA1 PHE 462 HA 0.16 0.06 0.17 -0.75 4.62 4.26 2okjA1 PHE 462 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 2okjA1 PHE 462 HB3 -0.07 0.08 0.03 -0.04 3.06 3.05 2okjA1 PHE 462 HD2 0.09 0.05 -0.06 -0.04 7.28 7.32 2okjA1 PHE 462 HE2 0.11 0.03 -0.06 -0.04 7.38 7.43 2okjA1 PHE 462 HZ 0.20 0.05 -0.05 -0.04 7.32 7.47 2okjA1 LYS 463 H 0.15 0.17 -0.29 -0.55 8.42 7.90 2okjA1 LYS 463 HA 0.03 0.02 0.37 -0.75 4.32 3.99 2okjA1 LYS 463 HB2 0.09 0.02 0.06 -0.04 1.87 2.00 2okjA1 LYS 463 HB3 0.12 0.02 -0.08 -0.04 1.79 1.80 2okjA1 LYS 463 HG2 0.09 -0.01 -0.12 -0.04 1.46 1.39 2okjA1 LYS 463 HG3 0.13 -0.01 -0.14 -0.04 1.46 1.40 2okjA1 LYS 463 HD2 0.08 -0.05 -0.10 -0.04 1.69 1.58 2okjA1 LYS 463 HD3 0.09 -0.03 -0.08 -0.04 1.68 1.62 2okjA1 LYS 463 HE2 0.08 -0.13 0.05 -0.04 2.99 2.95 2okjA1 LYS 463 HE3 0.07 -0.02 -0.11 -0.04 2.99 2.89 2okjA1 PHE 464 H 0.23 0.22 -0.39 -0.55 8.34 7.86 2okjA1 PHE 464 HA 0.11 0.06 0.40 -0.75 4.62 4.44 2okjA1 PHE 464 HB2 0.05 0.03 0.02 -0.04 3.15 3.21 2okjA1 PHE 464 HB3 0.04 0.08 0.12 -0.04 3.06 3.26 2okjA1 PHE 464 HD2 0.14 -0.03 -0.03 -0.04 7.28 7.32 2okjA1 PHE 464 HE2 -0.22 0.02 -0.09 -0.04 7.38 7.06 2okjA1 PHE 464 HZ -0.37 0.05 -0.09 -0.04 7.32 6.87 2okjA1 TRP 465 H 0.24 0.69 0.06 -0.55 7.97 8.42 2okjA1 TRP 465 HA -0.17 0.03 0.40 -0.75 4.62 4.13 2okjA1 TRP 465 HB2 -0.09 0.00 0.03 -0.04 3.23 3.13 2okjA1 TRP 465 HB3 -0.12 0.02 0.09 -0.04 3.23 3.17 2okjA1 TRP 465 HD1 -0.15 0.04 0.01 -0.04 7.22 7.08 2okjA1 TRP 465 HE1 -0.09 0.03 -0.03 -0.04 10.20 10.06 2okjA1 TRP 465 HE3 -0.38 0.05 -0.16 -0.04 7.59 7.06 2okjA1 TRP 465 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.36 2okjA1 TRP 465 HZ3 0.03 0.01 -0.06 -0.04 7.13 7.07 2okjA1 TRP 465 HH2 0.03 0.02 -0.05 -0.04 7.19 7.16 2okjA1 LEU 466 H -0.00 0.74 -0.13 -0.55 8.37 8.43 2okjA1 LEU 466 HA -0.35 0.02 0.37 -0.75 4.35 3.64 2okjA1 LEU 466 HB2 -0.69 0.06 0.07 -0.04 1.64 1.04 2okjA1 LEU 466 HB3 -0.20 0.07 0.00 -0.04 1.64 1.47 2okjA1 LEU 466 HG -0.09 -0.03 -0.08 -0.04 1.64 1.40 2okjA1 LEU 466 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.96 2okjA1 LEU 466 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2okjA1 MET 467 H 0.03 0.44 -0.28 -0.55 8.47 8.11 2okjA1 MET 467 HA -0.06 -0.04 0.44 -0.75 4.52 4.11 2okjA1 MET 467 HB2 0.28 0.16 0.18 -0.04 2.15 2.72 2okjA1 MET 467 HB3 0.15 0.02 -0.04 -0.04 2.03 2.12 2okjA1 MET 467 HG2 0.01 -0.16 -0.02 -0.04 2.63 2.42 2okjA1 MET 467 HG3 0.05 0.10 -0.08 -0.04 2.56 2.59 2okjA1 MET 467 HE3 0.20 0.06 -0.18 -0.04 2.10 2.14 2okjA1 TRP 468 H 0.16 0.54 -0.18 -0.55 7.97 7.95 2okjA1 TRP 468 HA 0.10 0.03 0.40 -0.75 4.62 4.40 2okjA1 TRP 468 HB2 -0.22 0.11 0.09 -0.04 3.23 3.17 2okjA1 TRP 468 HB3 -0.37 0.08 0.07 -0.04 3.23 2.97 2okjA1 TRP 468 HD1 -0.02 -0.13 -0.01 -0.04 7.22 7.01 2okjA1 TRP 468 HE1 0.06 -0.11 -0.01 -0.04 10.20 10.10 2okjA1 TRP 468 HE3 -0.95 -0.01 -0.09 -0.04 7.59 6.50 2okjA1 TRP 468 HZ2 0.03 0.02 -0.05 -0.04 7.44 7.41 2okjA1 TRP 468 HZ3 -0.22 -0.01 -0.08 -0.04 7.13 6.78 2okjA1 TRP 468 HH2 -0.04 0.04 -0.15 -0.04 7.19 7.00 2okjA1 LYS 469 H -0.35 0.54 -0.09 -0.55 8.42 7.96 2okjA1 LYS 469 HA -0.26 0.01 0.52 -0.75 4.32 3.83 2okjA1 LYS 469 HB2 -0.50 0.12 0.14 -0.04 1.87 1.58 2okjA1 LYS 469 HB3 -0.38 -0.03 0.01 -0.04 1.79 1.35 2okjA1 LYS 469 HG2 -1.59 0.18 0.04 -0.04 1.46 0.05 2okjA1 LYS 469 HG3 -1.97 -0.06 -0.03 -0.04 1.46 -0.64 2okjA1 LYS 469 HD2 -0.46 0.00 0.03 -0.04 1.69 1.21 2okjA1 LYS 469 HD3 -0.82 -0.02 -0.03 -0.04 1.68 0.77 2okjA1 LYS 469 HE2 -0.26 -0.03 -0.02 -0.04 2.99 2.64 2okjA1 LYS 469 HE3 -0.26 0.02 -0.00 -0.04 2.99 2.71 2okjA1 ALA 470 H -0.16 0.41 -0.24 -0.55 8.40 7.87 2okjA1 ALA 470 HA -0.10 0.05 0.41 -0.75 4.34 3.94 2okjA1 ALA 470 HB3 -0.11 -0.02 0.10 -0.04 1.41 1.34 2okjA1 LYS 471 H -0.16 0.31 -0.19 -0.55 8.42 7.82 2okjA1 LYS 471 HA -0.18 0.13 0.83 -0.75 4.32 4.35 2okjA1 LYS 471 HB2 -0.69 0.08 0.12 -0.04 1.87 1.34 2okjA1 LYS 471 HB3 -0.52 -0.18 0.03 -0.04 1.79 1.08 2okjA1 LYS 471 HG2 -0.28 -0.02 -0.03 -0.04 1.46 1.08 2okjA1 LYS 471 HG3 -0.30 -0.02 -0.04 -0.04 1.46 1.06 2okjA1 LYS 471 HD2 -0.85 -0.01 -0.08 -0.04 1.69 0.70 2okjA1 LYS 471 HD3 -0.99 -0.03 -0.14 -0.04 1.68 0.49 2okjA1 LYS 471 HE2 -0.20 0.01 -0.03 -0.04 2.99 2.72 2okjA1 LYS 471 HE3 -0.17 -0.14 -0.01 -0.04 2.99 2.63 2okjA1 GLY 472 H -0.01 0.50 -0.01 -0.55 8.43 8.36 2okjA1 GLY 472 HA2 0.21 0.12 0.44 -0.51 4.01 4.27 2okjA1 GLY 472 HA3 0.05 0.05 0.66 -0.51 4.01 4.26 2okjA1 THR 473 H 0.33 0.18 0.16 -0.55 8.28 8.41 2okjA1 THR 473 HA 0.21 0.08 0.48 -0.75 4.39 4.42 2okjA1 THR 473 HB 0.20 -0.02 0.12 -0.04 4.32 4.58 2okjA1 THR 473 HG23 0.18 0.03 0.01 -0.04 1.22 1.39 2okjA1 VAL 474 H 0.08 0.09 -0.14 -0.55 8.24 7.71 2okjA1 VAL 474 HA 0.04 0.06 0.45 -0.75 4.13 3.93 2okjA1 VAL 474 HB 0.01 0.06 0.09 -0.04 2.12 2.24 2okjA1 VAL 474 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2okjA1 VAL 474 HG23 0.03 -0.00 0.06 -0.04 0.95 1.00 2okjA1 GLY 475 H -0.05 0.29 -0.35 -0.55 8.43 7.77 2okjA1 GLY 475 HA2 -0.09 -0.01 0.45 -0.51 4.01 3.85 2okjA1 GLY 475 HA3 -0.20 0.16 0.30 -0.51 4.01 3.76 2okjA1 PHE 476 H -0.16 0.36 -0.14 -0.55 8.34 7.85 2okjA1 PHE 476 HA -0.07 0.07 0.48 -0.75 4.62 4.34 2okjA1 PHE 476 HB2 -0.18 0.12 0.16 -0.04 3.15 3.20 2okjA1 PHE 476 HB3 -0.12 -0.01 0.00 -0.04 3.06 2.89 2okjA1 PHE 476 HD2 -0.38 0.02 0.02 -0.04 7.28 6.90 2okjA1 PHE 476 HE2 -0.45 0.06 -0.04 -0.04 7.38 6.91 2okjA1 PHE 476 HZ 0.02 -0.07 -0.15 -0.04 7.32 7.07 2okjA1 GLU 477 H 0.09 0.48 -0.17 -0.55 8.60 8.45 2okjA1 GLU 477 HA 0.04 -0.01 0.24 -0.75 4.29 3.82 2okjA1 GLU 477 HB2 0.05 0.27 0.23 -0.04 2.09 2.60 2okjA1 GLU 477 HB3 0.03 0.06 0.25 -0.04 1.99 2.30 2okjA1 GLU 477 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.15 2okjA1 GLU 477 HG3 0.03 -0.16 0.20 -0.04 2.34 2.36 2okjA1 ASN 478 H 0.01 0.66 -0.03 -0.55 8.53 8.63 2okjA1 ASN 478 HA 0.01 -0.03 0.43 -0.75 4.76 4.41 2okjA1 ASN 478 HB2 -0.02 0.13 0.16 -0.04 2.88 3.11 2okjA1 ASN 478 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 2okjA1 ASN 478 HD21 -0.01 -0.07 0.00 -0.04 7.03 6.91 2okjA1 ASN 478 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 2okjA1 GLN 479 H 0.01 0.46 -0.21 -0.55 8.47 8.17 2okjA1 GLN 479 HA 0.01 0.00 0.49 -0.75 4.36 4.11 2okjA1 GLN 479 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 2okjA1 GLN 479 HB3 0.05 0.13 0.21 -0.04 2.02 2.36 2okjA1 GLN 479 HG2 0.06 0.07 -0.20 -0.04 2.40 2.29 2okjA1 GLN 479 HG3 0.04 -0.08 0.04 -0.04 2.39 2.35 2okjA1 GLN 479 HE21 0.12 0.05 -0.09 -0.04 6.97 7.02 2okjA1 GLN 479 HE22 0.11 0.17 -0.05 -0.04 7.69 7.88 2okjA1 ILE 480 H 0.04 0.67 -0.05 -0.55 8.25 8.36 2okjA1 ILE 480 HA -0.02 0.08 0.41 -0.75 4.18 3.90 2okjA1 ILE 480 HB -0.02 0.03 0.07 -0.04 1.89 1.93 2okjA1 ILE 480 HG12 0.06 0.37 0.04 -0.04 1.49 1.91 2okjA1 ILE 480 HG13 -0.03 0.04 -0.11 -0.04 1.21 1.07 2okjA1 ILE 480 HG23 -0.17 -0.03 -0.18 -0.04 0.93 0.51 2okjA1 ILE 480 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.64 2okjA1 ASN 481 H 0.01 0.60 -0.13 -0.55 8.53 8.46 2okjA1 ASN 481 HA 0.02 -0.02 0.35 -0.75 4.76 4.36 2okjA1 ASN 481 HB2 0.03 0.14 0.17 -0.04 2.88 3.17 2okjA1 ASN 481 HB3 0.06 -0.06 0.01 -0.04 2.79 2.76 2okjA1 ASN 481 HD21 0.04 -0.20 0.02 -0.04 7.03 6.85 2okjA1 ASN 481 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 2okjA1 LYS 482 H 0.01 0.49 -0.20 -0.55 8.42 8.17 2okjA1 LYS 482 HA 0.02 -0.01 0.54 -0.75 4.32 4.12 2okjA1 LYS 482 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 2okjA1 LYS 482 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 2okjA1 LYS 482 HG2 0.01 -0.06 0.07 -0.04 1.46 1.45 2okjA1 LYS 482 HG3 0.02 0.20 0.24 -0.04 1.46 1.87 2okjA1 LYS 482 HD2 0.04 -0.01 -0.13 -0.04 1.69 1.54 2okjA1 LYS 482 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2okjA1 LYS 482 HE2 0.03 0.10 0.16 -0.04 2.99 3.24 2okjA1 LYS 482 HE3 0.05 -0.07 0.07 -0.04 2.99 2.99 2okjA1 CYS 483 H 0.02 0.47 -0.15 -0.55 8.50 8.29 2okjA1 CYS 483 HA 0.06 0.02 0.40 -0.75 4.58 4.31 2okjA1 CYS 483 HB2 0.01 0.15 0.11 -0.04 2.97 3.20 2okjA1 CYS 483 HB3 0.08 0.07 -0.12 -0.04 2.97 2.96 2okjA1 LEU 484 H -0.06 0.46 -0.21 -0.55 8.37 8.01 2okjA1 LEU 484 HA -0.03 0.07 0.43 -0.75 4.35 4.07 2okjA1 LEU 484 HB2 -0.23 0.09 0.08 -0.04 1.64 1.54 2okjA1 LEU 484 HB3 -0.21 -0.01 -0.05 -0.04 1.64 1.33 2okjA1 LEU 484 HG -0.25 -0.00 -0.06 -0.04 1.64 1.28 2okjA1 LEU 484 HD13 -1.01 -0.00 -0.10 -0.04 0.93 -0.22 2okjA1 LEU 484 HD23 -0.32 0.01 -0.18 -0.04 0.89 0.36 2okjA1 GLU 485 H 0.02 0.40 -0.22 -0.55 8.60 8.26 2okjA1 GLU 485 HA 0.07 0.02 0.50 -0.75 4.29 4.13 2okjA1 GLU 485 HB2 0.04 0.19 0.20 -0.04 2.09 2.48 2okjA1 GLU 485 HB3 0.03 0.11 0.17 -0.04 1.99 2.26 2okjA1 GLU 485 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.25 2okjA1 GLU 485 HG3 0.05 -0.02 0.06 -0.04 2.34 2.38 2okjA1 LEU 486 H 0.04 0.62 -0.11 -0.55 8.37 8.38 2okjA1 LEU 486 HA 0.10 -0.01 0.59 -0.75 4.35 4.28 2okjA1 LEU 486 HB2 0.02 -0.09 0.04 -0.04 1.64 1.57 2okjA1 LEU 486 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 2okjA1 LEU 486 HG 0.06 0.17 0.07 -0.04 1.64 1.89 2okjA1 LEU 486 HD13 0.09 -0.01 -0.21 -0.04 0.93 0.75 2okjA1 LEU 486 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.69 2okjA1 ALA 487 H 0.07 0.35 -0.40 -0.55 8.40 7.87 2okjA1 ALA 487 HA 0.07 0.04 0.64 -0.75 4.34 4.34 2okjA1 ALA 487 HB3 0.07 0.07 0.10 -0.04 1.41 1.61 2okjA1 GLU 488 H 0.08 0.48 -0.15 -0.55 8.60 8.46 2okjA1 GLU 488 HA 0.11 0.05 0.55 -0.75 4.29 4.25 2okjA1 GLU 488 HB2 0.09 0.19 0.22 -0.04 2.09 2.56 2okjA1 GLU 488 HB3 0.09 -0.09 0.03 -0.04 1.99 1.97 2okjA1 GLU 488 HG2 0.06 -0.04 0.05 -0.04 2.34 2.38 2okjA1 GLU 488 HG3 0.06 0.24 0.10 -0.04 2.34 2.70 2okjA1 TYR 489 H 0.19 0.45 -0.13 -0.55 8.29 8.24 2okjA1 TYR 489 HA -0.00 0.01 0.39 -0.75 4.56 4.20 2okjA1 TYR 489 HB2 0.00 0.02 0.10 -0.04 3.06 3.14 2okjA1 TYR 489 HB3 -0.00 0.12 0.16 -0.04 2.98 3.21 2okjA1 TYR 489 HD2 -0.02 0.05 -0.07 -0.04 7.15 7.07 2okjA1 TYR 489 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 2okjA1 LEU 490 H 0.12 0.44 -0.32 -0.55 8.37 8.07 2okjA1 LEU 490 HA -0.18 -0.01 0.36 -0.75 4.35 3.77 2okjA1 LEU 490 HB2 0.02 0.16 0.17 -0.04 1.64 1.96 2okjA1 LEU 490 HB3 -0.01 0.13 0.08 -0.04 1.64 1.80 2okjA1 LEU 490 HG -0.13 -0.04 0.00 -0.04 1.64 1.43 2okjA1 LEU 490 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 2okjA1 LEU 490 HD23 -0.37 -0.02 -0.13 -0.04 0.89 0.33 2okjA1 TYR 491 H 0.08 0.58 -0.18 -0.55 8.29 8.23 2okjA1 TYR 491 HA -0.17 -0.01 0.36 -0.75 4.56 3.99 2okjA1 TYR 491 HB2 -0.06 0.09 0.16 -0.04 3.06 3.20 2okjA1 TYR 491 HB3 -0.06 0.09 0.21 -0.04 2.98 3.19 2okjA1 TYR 491 HD2 -0.10 0.00 0.03 -0.04 7.15 7.04 2okjA1 TYR 491 HE2 -0.13 -0.02 0.02 -0.04 6.85 6.67 2okjA1 ALA 492 H -0.07 0.64 -0.16 -0.55 8.40 8.27 2okjA1 ALA 492 HA -0.32 -0.02 0.38 -0.75 4.34 3.63 2okjA1 ALA 492 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 2okjA1 LYS 493 H -0.34 0.43 -0.37 -0.55 8.42 7.59 2okjA1 LYS 493 HA -0.26 0.00 0.43 -0.75 4.32 3.73 2okjA1 LYS 493 HB2 -0.42 0.17 0.19 -0.04 1.87 1.77 2okjA1 LYS 493 HB3 -0.30 -0.07 -0.06 -0.04 1.79 1.32 2okjA1 LYS 493 HG2 -0.79 0.03 0.00 -0.04 1.46 0.67 2okjA1 LYS 493 HG3 -0.63 -0.07 -0.05 -0.04 1.46 0.67 2okjA1 LYS 493 HD2 -0.18 -0.00 0.03 -0.04 1.69 1.50 2okjA1 LYS 493 HD3 -0.22 -0.01 0.02 -0.04 1.68 1.43 2okjA1 LYS 493 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.88 2okjA1 LYS 493 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 2okjA1 ILE 494 H -0.35 0.43 -0.15 -0.55 8.25 7.64 2okjA1 ILE 494 HA -0.19 0.12 0.74 -0.75 4.18 4.09 2okjA1 ILE 494 HB -0.67 -0.06 -0.00 -0.04 1.89 1.11 2okjA1 ILE 494 HG12 -0.45 0.27 -0.01 -0.04 1.49 1.26 2okjA1 ILE 494 HG13 -0.36 0.07 -0.21 -0.04 1.21 0.68 2okjA1 ILE 494 HG23 -0.92 -0.01 -0.13 -0.04 0.93 -0.17 2okjA1 ILE 494 HD13 -0.83 -0.03 -0.18 -0.04 0.88 -0.21 2okjA1 LYS 495 H -0.35 0.33 -0.14 -0.55 8.42 7.71 2okjA1 LYS 495 HA -0.32 -0.01 0.34 -0.75 4.32 3.58 2okjA1 LYS 495 HB2 -0.66 0.28 0.14 -0.04 1.87 1.59 2okjA1 LYS 495 HB3 -0.30 -0.01 0.05 -0.04 1.79 1.49 2okjA1 LYS 495 HG2 -0.24 -0.04 -0.10 -0.04 1.46 1.04 2okjA1 LYS 495 HG3 -0.60 -0.03 0.04 -0.04 1.46 0.83 2okjA1 LYS 495 HD2 -0.24 -0.07 -0.04 -0.04 1.69 1.30 2okjA1 LYS 495 HD3 -0.65 0.02 -0.08 -0.04 1.68 0.93 2okjA1 LYS 495 HE2 -0.11 -0.04 -0.02 -0.04 2.99 2.78 2okjA1 LYS 495 HE3 -0.19 0.07 -0.02 -0.04 2.99 2.81 2okjA1 ASN 496 H -0.13 0.16 -0.37 -0.55 8.53 7.64 2okjA1 ASN 496 HA -0.05 0.23 0.89 -0.75 4.76 5.07 2okjA1 ASN 496 HB2 -0.07 0.01 0.08 -0.04 2.88 2.86 2okjA1 ASN 496 HB3 -0.05 -0.03 0.15 -0.04 2.79 2.82 2okjA1 ASN 496 HD21 -0.06 -0.05 -0.10 -0.04 7.03 6.78 2okjA1 ASN 496 HD22 -0.05 0.08 -0.02 -0.04 7.74 7.71 2okjA1 ARG 497 H 0.01 0.49 -0.18 -0.55 8.46 8.24 2okjA1 ARG 497 HA 0.01 0.13 0.97 -0.75 4.34 4.70 2okjA1 ARG 497 HB2 0.24 0.13 0.12 -0.04 1.90 2.35 2okjA1 ARG 497 HB3 0.12 -0.18 0.07 -0.04 1.80 1.78 2okjA1 ARG 497 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 2okjA1 ARG 497 HG3 -0.01 0.04 -0.15 -0.04 1.67 1.51 2okjA1 ARG 497 HD2 0.01 0.11 0.05 -0.04 3.22 3.35 2okjA1 ARG 497 HD3 0.17 -0.02 0.03 -0.04 3.22 3.35 2okjA1 GLU 498 H -0.02 0.13 0.17 -0.55 8.60 8.33 2okjA1 GLU 498 HA -0.03 0.14 0.43 -0.75 4.29 4.07 2okjA1 GLU 499 H -0.12 -0.02 -0.16 -0.55 8.60 7.76 2okjA1 GLU 499 HA -0.40 0.19 0.43 -0.75 4.29 3.76 2okjA1 GLU 499 HB2 -0.67 -0.00 -0.00 -0.04 2.09 1.38 2okjA1 GLU 499 HB3 -0.58 0.01 0.04 -0.04 1.99 1.42 2okjA1 GLU 499 HG2 -0.09 0.02 0.01 -0.04 2.34 2.24 2okjA1 GLU 499 HG3 -0.15 0.02 -0.00 -0.04 2.34 2.16 2okjA1 PHE 500 H 0.00 0.25 -0.39 -0.55 8.34 7.65 2okjA1 PHE 500 HA 0.14 0.27 1.06 -0.75 4.62 5.33 2okjA1 PHE 500 HB2 -0.04 0.12 0.03 -0.04 3.15 3.22 2okjA1 PHE 500 HB3 0.06 -0.01 -0.03 -0.04 3.06 3.05 2okjA1 PHE 500 HD2 0.16 0.05 -0.08 -0.04 7.28 7.37 2okjA1 PHE 500 HE2 0.10 -0.02 -0.10 -0.04 7.38 7.32 2okjA1 PHE 500 HZ 0.02 0.07 -0.05 -0.04 7.32 7.32 2okjA1 GLU 501 H 0.45 0.49 0.27 -0.55 8.60 9.27 2okjA1 GLU 501 HA 0.19 0.18 0.84 -0.75 4.29 4.74 2okjA1 GLU 501 HB2 0.17 0.06 -0.14 -0.04 2.09 2.13 2okjA1 GLU 501 HB3 0.53 -0.11 0.05 -0.04 1.99 2.42 2okjA1 GLU 501 HG2 0.40 0.15 -0.15 -0.04 2.34 2.70 2okjA1 GLU 501 HG3 0.15 0.01 0.06 -0.04 2.34 2.52 2okjA1 MET 502 H 0.12 0.18 0.12 -0.55 8.47 8.35 2okjA1 MET 502 HA 0.04 0.14 0.75 -0.75 4.52 4.70 2okjA1 MET 502 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.14 2okjA1 MET 502 HB3 -0.13 0.08 0.14 -0.04 2.03 2.07 2okjA1 MET 502 HG2 -0.01 0.08 0.08 -0.04 2.63 2.74 2okjA1 MET 502 HG3 0.01 -0.01 0.07 -0.04 2.56 2.59 2okjA1 MET 502 HE3 0.11 0.05 -0.01 -0.04 2.10 2.21 2okjA1 VAL 503 H -0.28 0.54 0.29 -0.55 8.24 8.23 2okjA1 VAL 503 HA -0.45 0.05 0.35 -0.75 4.13 3.32 2okjA1 VAL 503 HB -0.52 0.01 0.02 -0.04 2.12 1.60 2okjA1 VAL 503 HG13 -0.78 -0.02 -0.13 -0.04 0.97 0.00 2okjA1 VAL 503 HG23 -1.69 0.02 -0.25 -0.04 0.95 -1.02 2okjA1 PHE 504 H -0.41 0.21 -0.01 -0.55 8.34 7.58 2okjA1 PHE 504 HA -0.01 0.13 0.70 -0.75 4.62 4.67 2okjA1 PHE 504 HB2 -0.04 0.10 0.05 -0.04 3.15 3.22 2okjA1 PHE 504 HB3 -0.14 -0.00 -0.15 -0.04 3.06 2.73 2okjA1 PHE 504 HD2 -0.52 -0.02 -0.30 -0.04 7.28 6.40 2okjA1 PHE 504 HE2 -0.41 -0.02 -0.14 -0.04 7.38 6.77 2okjA1 PHE 504 HZ -0.23 0.06 -0.08 -0.04 7.32 7.02 2okjA1 ASN 505 H 0.15 0.10 0.07 -0.55 8.53 8.31 2okjA1 ASN 505 HA -0.04 0.14 0.69 -0.75 4.76 4.80 2okjA1 ASN 505 HB2 0.06 0.03 0.07 -0.04 2.88 3.00 2okjA1 ASN 505 HB3 0.08 -0.07 0.15 -0.04 2.79 2.91 2okjA1 ASN 505 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 2okjA1 ASN 505 HD22 0.05 -0.04 0.00 -0.04 7.74 7.71 2okjA1 GLY 506 H -0.08 0.25 0.13 -0.55 8.43 8.19 2okjA1 GLY 506 HA2 0.03 -0.06 0.33 -0.51 4.01 3.80 2okjA1 GLY 506 HA3 0.11 0.11 0.51 -0.51 4.01 4.22 2okjA1 GLU 507 H -0.03 0.06 0.12 -0.55 8.60 8.20 2okjA1 GLU 507 HA -0.68 0.15 0.65 -0.75 4.29 3.65 2okjA1 GLU 507 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.04 2okjA1 GLU 507 HB3 -0.13 0.16 0.02 -0.04 1.99 2.00 2okjA1 PRO 508 HA 0.06 -0.02 0.50 -0.51 4.44 4.46 2okjA1 PRO 508 HB2 -0.07 0.06 0.02 -0.04 2.28 2.25 2okjA1 PRO 508 HB3 0.02 0.34 0.11 -0.04 2.02 2.45 2okjA1 PRO 508 HG2 -0.30 0.02 0.10 -0.04 2.03 1.81 2okjA1 PRO 508 HG3 -0.34 0.01 0.17 -0.04 2.03 1.83 2okjA1 PRO 508 HD2 -0.80 0.05 0.23 -0.04 3.68 3.11 2okjA1 PRO 508 HD3 -1.55 0.17 0.33 -0.04 3.65 2.55 2okjA1 GLU 509 H 0.16 0.11 0.18 -0.55 8.60 8.50 2okjA1 GLU 509 HA 0.05 0.12 0.67 -0.75 4.29 4.38 2okjA1 GLU 509 HB2 0.36 0.15 0.15 -0.04 2.09 2.71 2okjA1 GLU 509 HB3 0.17 -0.06 0.14 -0.04 1.99 2.20 2okjA1 GLU 509 HG2 0.08 0.04 0.03 -0.04 2.34 2.45 2okjA1 GLU 509 HG3 0.15 0.07 0.08 -0.04 2.34 2.60 2okjA1 HIS 510 H 0.23 0.05 -0.00 -0.55 8.41 8.15 2okjA1 HIS 510 HA -0.02 0.19 0.79 -0.75 4.63 4.84 2okjA1 HIS 510 HB2 0.13 0.19 0.10 -0.04 3.26 3.64 2okjA1 HIS 510 HB3 0.20 -0.14 0.19 -0.04 3.20 3.41 2okjA1 HIS 510 HD2 -0.47 -0.10 -0.07 -0.04 6.97 6.29 2okjA1 HIS 510 HE1 -1.19 0.09 0.06 -0.04 7.75 6.66 2okjA1 THR 511 H 0.69 0.12 0.13 -0.55 8.28 8.67 2okjA1 THR 511 HA 0.15 0.22 0.73 -0.75 4.39 4.74 2okjA1 THR 511 HB 0.20 -0.04 0.19 -0.04 4.32 4.63 2okjA1 THR 511 HG23 0.11 0.05 -0.12 -0.04 1.22 1.22 2okjA1 ASN 512 H 0.32 -0.10 -0.17 -0.55 8.53 8.03 2okjA1 ASN 512 HA 0.17 0.38 0.62 -0.75 4.76 5.18 2okjA1 ASN 512 HB2 0.23 0.08 -0.27 -0.04 2.88 2.87 2okjA1 ASN 512 HB3 0.17 0.25 -0.11 -0.04 2.79 3.07 2okjA1 ASN 512 HD21 -0.10 -0.03 -0.19 -0.04 7.03 6.67 2okjA1 ASN 512 HD22 0.05 0.32 -0.21 -0.04 7.74 7.86 2okjA1 VAL 513 H 0.14 0.69 0.25 -0.55 8.24 8.77 2okjA1 VAL 513 HA 0.08 0.11 0.80 -0.75 4.13 4.37 2okjA1 VAL 513 HB 0.15 -0.07 0.10 -0.04 2.12 2.26 2okjA1 VAL 513 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.87 2okjA1 VAL 513 HG23 0.06 0.05 -0.19 -0.04 0.95 0.83 2okjA1 CYS 514 H 0.04 0.17 0.09 -0.55 8.50 8.25 2okjA1 CYS 514 HA 0.08 0.42 1.02 -0.75 4.58 5.35 2okjA1 CYS 514 HB2 -0.08 -0.10 0.12 -0.04 2.97 2.87 2okjA1 CYS 514 HB3 -0.21 0.02 -0.04 -0.04 2.97 2.70 2okjA1 PHE 515 H -0.26 0.71 0.37 -0.55 8.34 8.61 2okjA1 PHE 515 HA -0.16 0.12 0.96 -0.75 4.62 4.79 2okjA1 PHE 515 HB2 0.15 0.08 -0.06 -0.04 3.15 3.28 2okjA1 PHE 515 HB3 -0.01 -0.01 -0.36 -0.04 3.06 2.64 2okjA1 PHE 515 HD2 0.22 0.05 -0.47 -0.04 7.28 7.04 2okjA1 PHE 515 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 2okjA1 PHE 515 HZ -0.21 -0.01 -0.11 -0.04 7.32 6.96 2okjA1 TRP 516 H 0.46 0.71 0.35 -0.55 7.97 8.95 2okjA1 TRP 516 HA 0.25 0.06 0.97 -0.75 4.62 5.14 2okjA1 TRP 516 HB2 0.15 -0.02 0.09 -0.04 3.23 3.41 2okjA1 TRP 516 HB3 0.14 0.10 -0.09 -0.04 3.23 3.34 2okjA1 TRP 516 HD1 0.08 0.13 0.12 -0.04 7.22 7.51 2okjA1 TRP 516 HE1 0.23 0.29 -0.39 -0.04 10.20 10.30 2okjA1 TRP 516 HE3 0.07 0.05 -0.20 -0.04 7.59 7.46 2okjA1 TRP 516 HZ2 0.15 -0.10 0.00 -0.04 7.44 7.45 2okjA1 TRP 516 HZ3 0.01 0.14 -0.11 -0.04 7.13 7.13 2okjA1 TRP 516 HH2 0.02 -0.01 0.02 -0.04 7.19 7.18 2okjA1 TYR 517 H 0.71 0.12 0.14 -0.55 8.29 8.71 2okjA1 TYR 517 HA 0.26 0.28 0.93 -0.75 4.56 5.28 2okjA1 TYR 517 HB2 0.43 -0.03 0.02 -0.04 3.06 3.44 2okjA1 TYR 517 HB3 0.40 -0.06 0.11 -0.04 2.98 3.39 2okjA1 TYR 517 HD2 -0.19 -0.06 -0.15 -0.04 7.15 6.71 2okjA1 TYR 517 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.59 2okjA1 ILE 518 H -0.45 0.81 0.14 -0.55 8.25 8.21 2okjA1 ILE 518 HA -0.13 0.12 0.79 -0.75 4.18 4.20 2okjA1 ILE 518 HB -0.20 0.11 -0.02 -0.04 1.89 1.73 2okjA1 ILE 518 HG12 0.06 -0.03 -0.31 -0.04 1.49 1.17 2okjA1 ILE 518 HG13 -0.01 0.03 -0.22 -0.04 1.21 0.97 2okjA1 ILE 518 HG23 -0.13 0.01 -0.23 -0.04 0.93 0.53 2okjA1 ILE 518 HD13 -0.07 -0.00 -0.16 -0.04 0.88 0.61 2okjA1 PRO 519 HA -0.15 0.12 0.52 -0.51 4.44 4.42 2okjA1 PRO 519 HB2 0.03 -0.11 0.04 -0.04 2.28 2.19 2okjA1 PRO 519 HB3 0.17 0.22 0.12 -0.04 2.02 2.49 2okjA1 PRO 519 HG2 -0.02 -0.10 0.04 -0.04 2.03 1.91 2okjA1 PRO 519 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 2okjA1 PRO 519 HD2 -0.06 0.04 0.25 -0.04 3.68 3.87 2okjA1 PRO 519 HD3 0.06 0.30 0.17 -0.04 3.65 4.14 2okjA1 GLN 520 H -0.04 0.17 0.14 -0.55 8.47 8.19 2okjA1 GLN 520 HA -0.07 0.11 0.31 -0.75 4.36 3.95 2okjA1 GLN 520 HB2 -0.02 0.03 0.15 -0.04 2.15 2.26 2okjA1 GLN 520 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 2okjA1 GLN 520 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.32 2okjA1 GLN 520 HG3 -0.03 0.04 -0.14 -0.04 2.39 2.22 2okjA1 GLN 520 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.90 2okjA1 GLN 520 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 2okjA1 SER 521 H -0.02 0.04 -0.30 -0.55 8.46 7.63 2okjA1 SER 521 HA -0.03 0.05 0.30 -0.75 4.49 4.05 2okjA1 SER 521 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.86 2okjA1 SER 521 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.93 2okjA1 LEU 522 H -0.06 0.60 -0.34 -0.55 8.37 8.02 2okjA1 LEU 522 HA -0.06 0.17 0.74 -0.75 4.35 4.45 2okjA1 LEU 522 HB2 -0.09 0.10 0.04 -0.04 1.64 1.65 2okjA1 LEU 522 HB3 -0.10 -0.08 0.14 -0.04 1.64 1.56 2okjA1 LEU 522 HG -0.04 -0.07 -0.19 -0.04 1.64 1.30 2okjA1 LEU 522 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 2okjA1 LEU 522 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.77 2okjA1 ARG 523 H -0.06 0.51 -0.26 -0.55 8.46 8.09 2okjA1 ARG 523 HA -0.07 0.06 0.88 -0.75 4.34 4.46 2okjA1 ARG 523 HB2 -0.06 0.04 0.17 -0.04 1.90 2.01 2okjA1 ARG 523 HB3 -0.06 -0.05 0.03 -0.04 1.80 1.68 2okjA1 ARG 523 HG2 -0.10 0.07 -0.12 -0.04 1.67 1.47 2okjA1 ARG 523 HG3 -0.11 0.04 -0.33 -0.04 1.67 1.23 2okjA1 ARG 523 HD2 -0.08 -0.08 -0.04 -0.04 3.22 2.98 2okjA1 ARG 523 HD3 -0.10 -0.03 -0.09 -0.04 3.22 2.96 2okjA1 GLY 524 H -0.04 0.06 -0.10 -0.55 8.43 7.81 2okjA1 GLY 524 HA2 -0.06 0.28 0.35 -0.51 4.01 4.08 2okjA1 GLY 524 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 2okjA1 VAL 525 H -0.03 0.01 0.06 -0.55 8.24 7.73 2okjA1 VAL 525 HA -0.06 0.20 0.29 -0.75 4.13 3.81 2okjA1 PRO 526 HA -0.04 0.02 0.39 -0.51 4.44 4.30 2okjA1 PRO 526 HB2 -0.03 0.10 -0.03 -0.04 2.28 2.28 2okjA1 PRO 526 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 2okjA1 PRO 526 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 2okjA1 PRO 526 HG3 -0.02 0.05 -0.00 -0.04 2.03 2.01 2okjA1 PRO 526 HD2 -0.03 0.03 0.36 -0.04 3.68 4.00 2okjA1 PRO 526 HD3 -0.03 0.22 0.01 -0.04 3.65 3.81 2okjA1 ASP 527 H -0.04 0.13 0.12 -0.55 8.40 8.06 2okjA1 ASP 527 HA -0.08 0.03 0.42 -0.75 4.63 4.25 2okjA1 ASP 527 HB2 -0.07 0.03 0.12 -0.04 2.71 2.75 2okjA1 ASP 527 HB3 -0.03 -0.00 0.15 -0.04 2.70 2.78 2okjA1 SER 528 H -0.06 0.20 0.32 -0.55 8.46 8.38 2okjA1 SER 528 HA -0.02 0.22 0.70 -0.75 4.49 4.63 2okjA1 SER 528 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.04 2okjA1 SER 528 HB3 -0.02 0.18 -0.15 -0.04 3.93 3.89 2okjA1 PRO 529 HA -0.02 0.13 0.61 -0.51 4.44 4.64 2okjA1 PRO 529 HB2 -0.02 0.07 -0.00 -0.04 2.28 2.29 2okjA1 PRO 529 HB3 -0.01 0.08 0.14 -0.04 2.02 2.18 2okjA1 PRO 529 HG2 -0.01 0.01 0.12 -0.04 2.03 2.10 2okjA1 PRO 529 HG3 -0.01 0.09 0.10 -0.04 2.03 2.18 2okjA1 PRO 529 HD2 -0.01 0.13 0.29 -0.04 3.68 4.04 2okjA1 PRO 529 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 2okjA1 GLN 530 H -0.02 0.12 -0.15 -0.55 8.47 7.87 2okjA1 GLN 530 HA -0.02 0.14 0.51 -0.75 4.36 4.23 2okjA1 ARG 531 H -0.04 0.06 -0.12 -0.55 8.46 7.80 2okjA1 ARG 531 HA -0.05 0.13 0.52 -0.75 4.34 4.19 2okjA1 ARG 531 HB2 -0.06 0.13 0.06 -0.04 1.90 1.99 2okjA1 ARG 531 HB3 -0.06 -0.07 0.21 -0.04 1.80 1.84 2okjA1 ARG 531 HG2 -0.12 -0.11 -0.04 -0.04 1.67 1.36 2okjA1 ARG 531 HG3 -0.12 -0.05 -0.39 -0.04 1.67 1.07 2okjA1 ARG 531 HD2 -0.10 0.07 -0.06 -0.04 3.22 3.09 2okjA1 ARG 531 HD3 -0.10 0.07 -0.28 -0.04 3.22 2.87 2okjA1 ARG 532 H -0.05 0.46 -0.07 -0.55 8.46 8.25 2okjA1 ARG 532 HA -0.08 0.03 0.46 -0.75 4.34 3.99 2okjA1 ARG 532 HB2 -0.03 0.06 0.16 -0.04 1.90 2.05 2okjA1 ARG 532 HB3 -0.02 0.02 0.04 -0.04 1.80 1.80 2okjA1 ARG 532 HG2 -0.07 -0.06 0.08 -0.04 1.67 1.58 2okjA1 ARG 532 HG3 -0.07 0.02 0.09 -0.04 1.67 1.67 2okjA1 GLU 533 H -0.03 0.31 -0.36 -0.55 8.60 7.97 2okjA1 GLU 533 HA -0.02 0.04 0.50 -0.75 4.29 4.05 2okjA1 LYS 534 H -0.01 0.27 -0.27 -0.55 8.42 7.85 2okjA1 LYS 534 HA 0.01 0.09 0.63 -0.75 4.32 4.30 2okjA1 LYS 534 HB2 -0.03 0.11 0.20 -0.04 1.87 2.12 2okjA1 LYS 534 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 2okjA1 LYS 534 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 2okjA1 LYS 534 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 2okjA1 LYS 534 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 2okjA1 LYS 534 HD3 -0.02 0.16 0.10 -0.04 1.68 1.88 2okjA1 LYS 534 HE2 -0.02 -0.06 -0.12 -0.04 2.99 2.74 2okjA1 LYS 534 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2okjA1 LEU 535 H -0.03 0.53 0.08 -0.55 8.37 8.41 2okjA1 LEU 535 HA -0.02 0.06 0.47 -0.75 4.35 4.11 2okjA1 LEU 535 HB2 -0.15 0.04 0.12 -0.04 1.64 1.60 2okjA1 LEU 535 HB3 -0.11 -0.02 0.13 -0.04 1.64 1.60 2okjA1 LEU 535 HG -0.15 0.05 -0.11 -0.04 1.64 1.39 2okjA1 LEU 535 HD13 -0.06 -0.02 0.09 -0.04 0.93 0.90 2okjA1 LEU 535 HD23 -0.93 -0.02 -0.03 -0.04 0.89 -0.14 2okjA1 HIS 536 H 0.12 0.48 -0.25 -0.55 8.41 8.21 2okjA1 HIS 536 HA 0.05 -0.09 0.45 -0.75 4.63 4.28 2okjA1 HIS 536 HB2 0.02 0.27 0.22 -0.04 3.26 3.72 2okjA1 HIS 536 HB3 0.00 0.14 0.04 -0.04 3.20 3.33 2okjA1 HIS 536 HD2 0.01 0.03 -0.04 -0.04 6.97 6.93 2okjA1 HIS 536 HE1 0.04 0.02 0.03 -0.04 7.75 7.81 2okjA1 LYS 537 H 0.04 0.38 -0.50 -0.55 8.42 7.78 2okjA1 LYS 537 HA -0.10 0.04 0.45 -0.75 4.32 3.96 2okjA1 LYS 537 HB2 -0.00 0.14 0.09 -0.04 1.87 2.06 2okjA1 LYS 537 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.78 2okjA1 LYS 537 HG2 0.04 -0.07 -0.00 -0.04 1.46 1.39 2okjA1 LYS 537 HG3 0.05 0.20 0.11 -0.04 1.46 1.78 2okjA1 LYS 537 HD2 0.03 -0.00 0.04 -0.04 1.69 1.71 2okjA1 LYS 537 HD3 0.01 0.01 0.07 -0.04 1.68 1.72 2okjA1 LYS 537 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2okjA1 LYS 537 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2okjA1 VAL 538 H -0.03 0.45 -0.24 -0.55 8.24 7.88 2okjA1 VAL 538 HA 0.00 0.03 0.41 -0.75 4.13 3.82 2okjA1 VAL 538 HB 0.07 0.09 0.27 -0.04 2.12 2.50 2okjA1 VAL 538 HG13 0.23 0.03 -0.01 -0.04 0.97 1.19 2okjA1 VAL 538 HG23 0.04 0.01 0.14 -0.04 0.95 1.10 2okjA1 ALA 539 H -0.17 0.29 0.01 -0.55 8.40 7.98 2okjA1 ALA 539 HA -0.31 0.01 0.37 -0.75 4.34 3.65 2okjA1 ALA 539 HB3 -0.77 0.02 -0.08 -0.04 1.41 0.54 2okjA1 PRO 540 HA -0.83 0.02 0.49 -0.51 4.44 3.62 2okjA1 PRO 540 HB2 -0.21 0.03 -0.05 -0.04 2.28 2.01 2okjA1 PRO 540 HB3 -0.43 -0.02 0.07 -0.04 2.02 1.60 2okjA1 PRO 540 HG2 -0.24 0.19 0.02 -0.04 2.03 1.95 2okjA1 PRO 540 HG3 -0.35 0.06 0.07 -0.04 2.03 1.77 2okjA1 PRO 540 HD2 -0.37 0.02 -0.36 -0.04 3.68 2.92 2okjA1 PRO 540 HD3 -0.78 0.06 0.03 -0.04 3.65 2.92 2okjA1 LYS 541 H -0.17 0.46 -0.28 -0.55 8.42 7.88 2okjA1 LYS 541 HA -0.05 -0.00 0.54 -0.75 4.32 4.05 2okjA1 LYS 541 HB2 -0.04 0.01 0.16 -0.04 1.87 1.96 2okjA1 LYS 541 HB3 -0.04 0.22 0.27 -0.04 1.79 2.21 2okjA1 LYS 541 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 2okjA1 LYS 541 HG3 -0.01 -0.04 -0.20 -0.04 1.46 1.17 2okjA1 LYS 541 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 2okjA1 LYS 541 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2okjA1 LYS 541 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2okjA1 LYS 541 HE3 -0.01 -0.04 0.08 -0.04 2.99 2.98 2okjA1 ILE 542 H -0.01 0.56 0.04 -0.55 8.25 8.30 2okjA1 ILE 542 HA 0.00 0.05 0.44 -0.75 4.18 3.92 2okjA1 ILE 542 HB 0.35 0.06 0.11 -0.04 1.89 2.37 2okjA1 ILE 542 HG12 -0.04 0.03 -0.20 -0.04 1.49 1.25 2okjA1 ILE 542 HG13 0.06 0.12 0.04 -0.04 1.21 1.39 2okjA1 ILE 542 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2okjA1 ILE 542 HD13 0.10 -0.01 -0.06 -0.04 0.88 0.88 2okjA1 LYS 543 H 0.01 0.62 -0.13 -0.55 8.42 8.36 2okjA1 LYS 543 HA 0.09 -0.00 0.47 -0.75 4.32 4.13 2okjA1 LYS 543 HB2 0.21 0.05 0.09 -0.04 1.87 2.17 2okjA1 LYS 543 HB3 0.00 0.08 0.15 -0.04 1.79 1.98 2okjA1 LYS 543 HG2 0.30 -0.04 0.02 -0.04 1.46 1.70 2okjA1 LYS 543 HG3 0.05 -0.02 -0.16 -0.04 1.46 1.29 2okjA1 LYS 543 HD2 0.05 -0.09 0.15 -0.04 1.69 1.76 2okjA1 LYS 543 HD3 0.16 0.24 0.14 -0.04 1.68 2.18 2okjA1 LYS 543 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2okjA1 LYS 543 HE3 0.01 -0.11 0.01 -0.04 2.99 2.86 2okjA1 ALA 544 H -0.05 0.52 -0.20 -0.55 8.40 8.13 2okjA1 ALA 544 HA -0.13 -0.03 0.47 -0.75 4.34 3.89 2okjA1 ALA 544 HB3 -0.04 0.05 0.15 -0.04 1.41 1.53 2okjA1 LEU 545 H -0.02 0.48 -0.18 -0.55 8.37 8.10 2okjA1 LEU 545 HA -0.01 0.02 0.55 -0.75 4.35 4.16 2okjA1 LEU 545 HB2 -0.01 0.12 0.17 -0.04 1.64 1.88 2okjA1 LEU 545 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 2okjA1 LEU 545 HG -0.01 0.18 0.10 -0.04 1.64 1.87 2okjA1 LEU 545 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2okjA1 LEU 545 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 2okjA1 MET 546 H -0.01 0.57 -0.07 -0.55 8.47 8.42 2okjA1 MET 546 HA 0.01 -0.04 0.53 -0.75 4.52 4.27 2okjA1 MET 546 HB2 0.02 0.14 0.27 -0.04 2.15 2.53 2okjA1 MET 546 HB3 0.02 0.19 0.04 -0.04 2.03 2.23 2okjA1 MET 546 HG2 0.01 -0.08 -0.03 -0.04 2.63 2.49 2okjA1 MET 546 HG3 0.00 0.12 -0.00 -0.04 2.56 2.64 2okjA1 MET 546 HE3 -0.12 0.00 -0.14 -0.04 2.10 1.80 2okjA1 MET 547 H -0.07 0.54 -0.09 -0.55 8.47 8.31 2okjA1 MET 547 HA -0.03 0.03 0.42 -0.75 4.52 4.18 2okjA1 MET 547 HB2 -0.33 0.11 0.14 -0.04 2.15 2.03 2okjA1 MET 547 HB3 -0.41 -0.07 0.01 -0.04 2.03 1.52 2okjA1 MET 547 HG2 -0.09 -0.05 0.02 -0.04 2.63 2.47 2okjA1 MET 547 HG3 -0.09 0.12 0.10 -0.04 2.56 2.65 2okjA1 MET 547 HE3 -0.31 -0.02 -0.04 -0.04 2.10 1.69 2okjA1 GLU 548 H -0.04 0.37 -0.22 -0.55 8.60 8.16 2okjA1 GLU 548 HA 0.08 0.02 0.52 -0.75 4.29 4.15 2okjA1 GLU 548 HB2 0.01 0.08 0.23 -0.04 2.09 2.37 2okjA1 GLU 548 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 2okjA1 SER 549 H 0.02 0.46 -0.07 -0.55 8.46 8.33 2okjA1 SER 549 HA 0.03 0.07 0.64 -0.75 4.49 4.48 2okjA1 SER 549 HB2 0.05 -0.05 0.12 -0.04 3.95 4.02 2okjA1 SER 549 HB3 0.03 -0.01 0.14 -0.04 3.93 4.05 2okjA1 GLY 550 H 0.02 0.45 -0.12 -0.55 8.43 8.23 2okjA1 GLY 550 HA2 0.01 -0.01 0.37 -0.51 4.01 3.86 2okjA1 GLY 550 HA3 0.00 0.22 0.52 -0.51 4.01 4.25 2okjA1 THR 551 H 0.05 0.12 -0.12 -0.55 8.28 7.78 2okjA1 THR 551 HA 0.03 0.16 0.47 -0.75 4.39 4.29 2okjA1 THR 551 HB 0.49 -0.03 -0.00 -0.04 4.32 4.74 2okjA1 THR 551 HG23 0.15 0.02 -0.04 -0.04 1.22 1.32 2okjA1 THR 552 H 0.07 0.23 0.06 -0.55 8.28 8.09 2okjA1 THR 552 HA 0.04 0.24 0.55 -0.75 4.39 4.46 2okjA1 THR 552 HB 0.35 0.07 -0.16 -0.04 4.32 4.55 2okjA1 THR 552 HG23 0.12 -0.04 -0.17 -0.04 1.22 1.09 2okjA1 MET 553 H 0.05 0.45 0.28 -0.55 8.47 8.71 2okjA1 MET 553 HA 0.03 0.14 0.59 -0.75 4.52 4.54 2okjA1 MET 553 HB2 0.00 -0.07 0.08 -0.04 2.15 2.13 2okjA1 MET 553 HB3 -0.09 -0.03 -0.07 -0.04 2.03 1.80 2okjA1 MET 553 HG2 0.03 0.03 0.03 -0.04 2.63 2.68 2okjA1 MET 553 HG3 0.06 0.10 -0.30 -0.04 2.56 2.38 2okjA1 MET 553 HE3 0.09 -0.00 -0.07 -0.04 2.10 2.08 2okjA1 VAL 554 H 0.06 0.30 0.09 -0.55 8.24 8.14 2okjA1 VAL 554 HA 0.02 0.19 0.33 -0.75 4.13 3.91 2okjA1 VAL 554 HB 0.11 0.02 -0.10 -0.04 2.12 2.11 2okjA1 VAL 554 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2okjA1 VAL 554 HG23 0.07 0.07 -0.05 -0.04 0.95 1.00 2okjA1 GLY 555 H -0.01 0.34 0.15 -0.55 8.43 8.37 2okjA1 GLY 555 HA2 -0.06 0.02 0.62 -0.51 4.01 4.08 2okjA1 GLY 555 HA3 -0.09 0.11 0.39 -0.51 4.01 3.90 2okjA1 TYR 556 H -0.34 0.19 0.24 -0.55 8.29 7.84 2okjA1 TYR 556 HA -0.28 0.31 0.80 -0.75 4.56 4.63 2okjA1 TYR 556 HB2 -0.48 -0.02 -0.16 -0.04 3.06 2.35 2okjA1 TYR 556 HB3 -0.37 0.02 -0.17 -0.04 2.98 2.42 2okjA1 TYR 556 HD2 -0.18 0.02 -0.19 -0.04 7.15 6.75 2okjA1 TYR 556 HE2 -0.14 0.00 -0.03 -0.04 6.85 6.65 2okjA1 GLN 557 H -0.43 0.59 0.29 -0.55 8.47 8.38 2okjA1 GLN 557 HA -0.26 0.06 0.48 -0.75 4.36 3.88 2okjA1 GLN 557 HB2 -0.26 0.03 0.14 -0.04 2.15 2.02 2okjA1 GLN 557 HB3 -0.32 0.11 -0.10 -0.04 2.02 1.67 2okjA1 GLN 557 HG2 -0.53 0.05 -0.29 -0.04 2.40 1.59 2okjA1 GLN 557 HG3 -0.22 -0.09 -0.12 -0.04 2.39 1.92 2okjA1 GLN 557 HE21 -0.15 0.06 -0.23 -0.04 6.97 6.62 2okjA1 GLN 557 HE22 -0.20 -0.00 -0.23 -0.04 7.69 7.22 2okjA1 PRO 558 HA -0.02 0.24 0.47 -0.51 4.44 4.62 2okjA1 PRO 558 HB2 0.11 0.08 -0.08 -0.04 2.28 2.35 2okjA1 PRO 558 HB3 0.26 -0.03 0.01 -0.04 2.02 2.22 2okjA1 PRO 558 HG2 0.01 0.00 -0.04 -0.04 2.03 1.96 2okjA1 PRO 558 HG3 0.12 0.04 0.02 -0.04 2.03 2.17 2okjA1 PRO 558 HD2 -0.12 0.08 0.21 -0.04 3.68 3.81 2okjA1 PRO 558 HD3 -0.06 0.12 0.14 -0.04 3.65 3.81 2okjA1 GLN 559 H 0.25 0.42 -0.04 -0.55 8.47 8.55 2okjA1 GLN 559 HA 0.05 0.05 0.41 -0.75 4.36 4.12 2okjA1 GLN 559 HB2 0.27 0.12 -0.28 -0.04 2.15 2.21 2okjA1 GLN 559 HB3 0.29 -0.03 -0.02 -0.04 2.02 2.23 2okjA1 GLN 559 HG2 -0.01 -0.04 -0.11 -0.04 2.40 2.20 2okjA1 GLN 559 HG3 -0.01 0.03 0.05 -0.04 2.39 2.42 2okjA1 GLN 559 HE21 -1.03 -0.02 -0.09 -0.04 6.97 5.80 2okjA1 GLN 559 HE22 -0.09 0.00 -0.11 -0.04 7.69 7.45 2okjA1 GLY 560 H 0.03 0.16 0.05 -0.55 8.43 8.13 2okjA1 GLY 560 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 2okjA1 GLY 560 HA3 0.05 -0.01 0.46 -0.51 4.01 4.00 2okjA1 ASP 561 H 0.09 0.10 0.30 -0.55 8.40 8.35 2okjA1 ASP 561 HA 0.06 0.20 0.80 -0.75 4.63 4.93 2okjA1 ASP 561 HB2 0.05 -0.00 0.10 -0.04 2.71 2.81 2okjA1 ASP 561 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 2okjA1 LYS 562 H 0.20 0.43 0.15 -0.55 8.42 8.65 2okjA1 LYS 562 HA 0.33 0.00 0.49 -0.75 4.32 4.39 2okjA1 LYS 562 HB2 0.53 -0.11 0.09 -0.04 1.87 2.34 2okjA1 LYS 562 HB3 0.71 0.10 0.05 -0.04 1.79 2.61 2okjA1 LYS 562 HG2 0.23 -0.16 0.14 -0.04 1.46 1.63 2okjA1 LYS 562 HG3 0.24 -0.02 0.05 -0.04 1.46 1.69 2okjA1 LYS 562 HD2 0.51 0.07 0.04 -0.04 1.69 2.26 2okjA1 LYS 562 HD3 0.36 -0.06 0.02 -0.04 1.68 1.96 2okjA1 LYS 562 HE2 0.16 -0.03 -0.01 -0.04 2.99 3.07 2okjA1 LYS 562 HE3 0.25 0.23 0.09 -0.04 2.99 3.51 2okjA1 ALA 563 H 0.37 0.06 0.15 -0.55 8.40 8.44 2okjA1 ALA 563 HA 0.39 0.07 0.57 -0.75 4.34 4.62 2okjA1 ALA 563 HB3 0.22 -0.00 0.07 -0.04 1.41 1.66 2okjA1 ASN 564 H 0.46 0.07 0.11 -0.55 8.53 8.62 2okjA1 ASN 564 HA -0.04 0.00 -0.10 -0.75 4.76 3.86 2okjA1 ASN 564 HB2 -0.22 0.10 0.18 -0.04 2.88 2.90 2okjA1 ASN 564 HB3 -0.17 -0.05 -0.09 -0.04 2.79 2.44 2okjA1 ASN 564 HD21 -0.67 -0.07 0.03 -0.04 7.03 6.28 2okjA1 ASN 564 HD22 -0.71 0.51 0.18 -0.04 7.74 7.68 2okjA1 PHE 565 H -0.63 0.60 0.29 -0.55 8.34 8.05 2okjA1 PHE 565 HA -0.30 0.11 0.85 -0.75 4.62 4.53 2okjA1 PHE 565 HB2 -0.81 0.08 -0.10 -0.04 3.15 2.28 2okjA1 PHE 565 HB3 -1.54 0.03 -0.10 -0.04 3.06 1.41 2okjA1 PHE 565 HD2 -0.14 0.24 -0.24 -0.04 7.28 7.10 2okjA1 PHE 565 HE2 0.05 -0.10 -0.19 -0.04 7.38 7.09 2okjA1 PHE 565 HZ 0.07 -0.12 -0.23 -0.04 7.32 7.00 2okjA1 PHE 566 H -0.24 0.46 0.38 -0.55 8.34 8.38 2okjA1 PHE 566 HA -0.16 0.17 0.82 -0.75 4.62 4.69 2okjA1 PHE 566 HB2 -1.44 0.07 0.18 -0.04 3.15 1.91 2okjA1 PHE 566 HB3 -0.58 0.01 -0.01 -0.04 3.06 2.44 2okjA1 PHE 566 HD2 -0.05 0.08 -0.09 -0.04 7.28 7.18 2okjA1 PHE 566 HE2 0.10 0.00 -0.05 -0.04 7.38 7.39 2okjA1 PHE 566 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.27 2okjA1 ARG 567 H 0.01 0.66 0.20 -0.55 8.46 8.78 2okjA1 ARG 567 HA 0.08 0.18 0.79 -0.75 4.34 4.64 2okjA1 ARG 567 HB2 0.09 -0.06 -0.08 -0.04 1.90 1.81 2okjA1 ARG 567 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 2okjA1 ARG 567 HG2 0.06 0.13 -0.28 -0.04 1.67 1.54 2okjA1 ARG 567 HG3 0.12 0.13 -0.02 -0.04 1.67 1.86 2okjA1 ARG 567 HD2 -0.07 0.15 0.05 -0.04 3.22 3.31 2okjA1 ARG 567 HD3 -0.04 -0.17 -0.01 -0.04 3.22 2.96 2okjA1 MET 568 H 0.14 0.58 0.15 -0.55 8.47 8.79 2okjA1 MET 568 HA 0.05 0.08 0.73 -0.75 4.52 4.63 2okjA1 MET 568 HB2 0.30 -0.03 0.09 -0.04 2.15 2.47 2okjA1 MET 568 HB3 0.19 0.00 0.17 -0.04 2.03 2.35 2okjA1 MET 568 HG2 -0.10 -0.04 -0.02 -0.04 2.63 2.43 2okjA1 MET 568 HG3 -0.08 0.06 -0.10 -0.04 2.56 2.41 2okjA1 MET 568 HE3 -1.17 0.00 -0.01 -0.04 2.10 0.88 2okjA1 VAL 569 H 0.06 0.31 0.26 -0.55 8.24 8.32 2okjA1 VAL 569 HA 0.17 0.23 0.41 -0.75 4.13 4.19 2okjA1 VAL 569 HB 0.12 -0.03 -0.15 -0.04 2.12 2.02 2okjA1 VAL 569 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 2okjA1 VAL 569 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 2okjA1 ILE 570 H 0.29 0.16 0.05 -0.55 8.25 8.20 2okjA1 ILE 570 HA 0.30 0.14 0.94 -0.75 4.18 4.81 2okjA1 ILE 570 HB 0.16 0.04 0.10 -0.04 1.89 2.15 2okjA1 ILE 570 HG12 0.11 0.00 -0.09 -0.04 1.49 1.48 2okjA1 ILE 570 HG13 0.07 -0.01 -0.78 -0.04 1.21 0.45 2okjA1 ILE 570 HG23 0.18 -0.01 -0.08 -0.04 0.93 0.98 2okjA1 ILE 570 HD13 0.05 -0.00 -0.18 -0.04 0.88 0.70 2okjA1 SER 571 H 0.25 0.03 0.19 -0.55 8.46 8.38 2okjA1 SER 571 HA 0.20 0.15 0.68 -0.75 4.49 4.77 2okjA1 SER 571 HB2 0.29 0.02 0.27 -0.04 3.95 4.49 2okjA1 SER 571 HB3 0.52 0.01 -0.02 -0.04 3.93 4.40 2okjA1 ASN 572 H 0.19 -0.06 0.17 -0.55 8.53 8.28 2okjA1 ASN 572 HA 0.12 0.28 0.62 -0.75 4.76 5.03 2okjA1 ASN 572 HB2 0.11 0.06 -0.06 -0.04 2.88 2.96 2okjA1 ASN 572 HB3 0.11 -0.00 0.18 -0.04 2.79 3.03 2okjA1 ASN 572 HD21 -0.04 0.25 -0.29 -0.04 7.03 6.91 2okjA1 ASN 572 HD22 -0.02 0.20 -0.19 -0.04 7.74 7.70 2okjA1 PRO 573 HA 0.06 0.13 0.52 -0.51 4.44 4.64 2okjA1 PRO 573 HB2 0.04 -0.00 0.02 -0.04 2.28 2.29 2okjA1 PRO 573 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2okjA1 PRO 573 HG2 0.09 -0.03 0.06 -0.04 2.03 2.10 2okjA1 PRO 573 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 2okjA1 PRO 573 HD2 0.10 0.06 0.30 -0.04 3.68 4.09 2okjA1 PRO 573 HD3 0.09 0.36 0.22 -0.04 3.65 4.28 2okjA1 ALA 574 H 0.09 0.03 -0.36 -0.55 8.40 7.61 2okjA1 ALA 574 HA 0.08 0.09 0.57 -0.75 4.34 4.32 2okjA1 ALA 574 HB3 0.12 0.00 0.05 -0.04 1.41 1.54 2okjA1 ALA 575 H 0.09 0.22 -0.22 -0.55 8.40 7.95 2okjA1 ALA 575 HA 0.11 0.02 0.56 -0.75 4.34 4.28 2okjA1 ALA 575 HB3 0.24 0.03 0.12 -0.04 1.41 1.77 2okjA1 THR 576 H 0.10 0.09 0.25 -0.55 8.28 8.17 2okjA1 THR 576 HA 0.02 0.29 0.86 -0.75 4.39 4.81 2okjA1 THR 576 HB -0.01 -0.11 0.19 -0.04 4.32 4.36 2okjA1 THR 576 HG23 0.01 0.11 -0.08 -0.04 1.22 1.22 2okjA1 GLN 577 H -0.07 0.23 0.17 -0.55 8.47 8.24 2okjA1 GLN 577 HA -0.19 0.14 0.48 -0.75 4.36 4.03 2okjA1 GLN 577 HB2 -0.34 0.07 0.15 -0.04 2.15 1.99 2okjA1 GLN 577 HB3 -0.18 -0.02 0.16 -0.04 2.02 1.93 2okjA1 GLN 577 HG2 -0.30 -0.01 -0.17 -0.04 2.40 1.88 2okjA1 GLN 577 HG3 -1.39 0.02 0.04 -0.04 2.39 1.02 2okjA1 GLN 577 HE21 -0.07 0.02 -0.01 -0.04 6.97 6.87 2okjA1 GLN 577 HE22 -0.09 -0.01 -0.04 -0.04 7.69 7.52 2okjA1 SER 578 H -0.02 0.13 -0.09 -0.55 8.46 7.93 2okjA1 SER 578 HA 0.06 0.09 0.52 -0.75 4.49 4.40 2okjA1 SER 578 HB2 0.05 0.06 0.06 -0.04 3.95 4.09 2okjA1 SER 578 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 2okjA1 ASP 579 H 0.08 0.14 -0.33 -0.55 8.40 7.74 2okjA1 ASP 579 HA 0.18 0.10 0.59 -0.75 4.63 4.74 2okjA1 ASP 579 HB2 0.22 0.13 0.16 -0.04 2.71 3.18 2okjA1 ASP 579 HB3 0.34 0.11 0.01 -0.04 2.70 3.12 2okjA1 ILE 580 H 0.11 0.29 -0.21 -0.55 8.25 7.89 2okjA1 ILE 580 HA -0.01 0.10 0.60 -0.75 4.18 4.11 2okjA1 ILE 580 HB 0.15 0.12 0.19 -0.04 1.89 2.30 2okjA1 ILE 580 HG12 0.07 0.11 -0.02 -0.04 1.49 1.61 2okjA1 ILE 580 HG13 0.08 0.05 -0.02 -0.04 1.21 1.27 2okjA1 ILE 580 HG23 0.10 -0.00 -0.09 -0.04 0.93 0.90 2okjA1 ILE 580 HD13 -0.14 0.00 -0.08 -0.04 0.88 0.63 2okjA1 ASP 581 H 0.14 0.50 0.03 -0.55 8.40 8.51 2okjA1 ASP 581 HA 0.08 0.04 0.46 -0.75 4.63 4.46 2okjA1 ASP 581 HB2 0.12 0.07 0.18 -0.04 2.71 3.04 2okjA1 ASP 581 HB3 0.10 -0.02 0.00 -0.04 2.70 2.75 2okjA1 PHE 582 H 0.25 0.50 -0.22 -0.55 8.34 8.32 2okjA1 PHE 582 HA 0.04 0.01 0.42 -0.75 4.62 4.33 2okjA1 PHE 582 HB2 0.06 0.02 0.12 -0.04 3.15 3.31 2okjA1 PHE 582 HB3 0.09 0.08 0.16 -0.04 3.06 3.34 2okjA1 PHE 582 HD2 0.08 0.00 -0.10 -0.04 7.28 7.22 2okjA1 PHE 582 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 2okjA1 PHE 582 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 2okjA1 LEU 583 H 0.23 0.47 -0.23 -0.55 8.37 8.29 2okjA1 LEU 583 HA 0.02 0.02 0.30 -0.75 4.35 3.94 2okjA1 LEU 583 HB2 0.24 0.09 0.12 -0.04 1.64 2.05 2okjA1 LEU 583 HB3 -0.03 0.08 0.14 -0.04 1.64 1.78 2okjA1 LEU 583 HG -0.04 -0.09 -0.14 -0.04 1.64 1.33 2okjA1 LEU 583 HD13 0.17 -0.00 -0.08 -0.04 0.93 0.98 2okjA1 LEU 583 HD23 -0.15 0.00 -0.11 -0.04 0.89 0.59 2okjA1 ILE 584 H -0.05 0.50 -0.22 -0.55 8.25 7.93 2okjA1 ILE 584 HA -0.11 0.02 0.40 -0.75 4.18 3.74 2okjA1 ILE 584 HB -0.08 0.10 0.13 -0.04 1.89 2.01 2okjA1 ILE 584 HG12 -0.19 0.18 0.04 -0.04 1.49 1.49 2okjA1 ILE 584 HG13 -0.33 -0.01 -0.04 -0.04 1.21 0.78 2okjA1 ILE 584 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 2okjA1 ILE 584 HD13 -0.57 -0.02 -0.08 -0.04 0.88 0.17 2okjA1 GLU 585 H -0.06 0.56 -0.10 -0.55 8.60 8.46 2okjA1 GLU 585 HA -0.01 -0.01 0.44 -0.75 4.29 3.94 2okjA1 GLU 585 HB2 -0.12 0.15 0.17 -0.04 2.09 2.25 2okjA1 GLU 585 HB3 -0.08 -0.05 0.02 -0.04 1.99 1.83 2okjA1 GLU 585 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 2okjA1 GLU 585 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 2okjA1 GLU 586 H -0.30 0.60 -0.26 -0.55 8.60 8.09 2okjA1 GLU 586 HA -0.25 -0.00 0.46 -0.75 4.29 3.74 2okjA1 GLU 586 HB2 -0.82 0.10 0.05 -0.04 2.09 1.37 2okjA1 GLU 586 HB3 -0.26 0.12 0.08 -0.04 1.99 1.89 2okjA1 GLU 586 HG2 -0.09 -0.02 -0.08 -0.04 2.34 2.10 2okjA1 GLU 586 HG3 -0.13 -0.05 -0.09 -0.04 2.34 2.03 2okjA1 ILE 587 H -0.11 0.58 -0.12 -0.55 8.25 8.05 2okjA1 ILE 587 HA -0.17 0.01 0.43 -0.75 4.18 3.69 2okjA1 ILE 587 HB 0.07 0.14 0.16 -0.04 1.89 2.22 2okjA1 ILE 587 HG12 -0.35 -0.07 -0.03 -0.04 1.49 1.00 2okjA1 ILE 587 HG13 -0.14 0.21 0.03 -0.04 1.21 1.27 2okjA1 ILE 587 HG23 0.08 -0.02 -0.17 -0.04 0.93 0.78 2okjA1 ILE 587 HD13 -0.17 -0.03 -0.10 -0.04 0.88 0.54 2okjA1 GLU 588 H -0.01 0.51 -0.15 -0.55 8.60 8.41 2okjA1 GLU 588 HA -0.30 0.02 0.44 -0.75 4.29 3.69 2okjA1 GLU 588 HB2 0.08 -0.05 0.05 -0.04 2.09 2.13 2okjA1 GLU 588 HB3 0.05 0.13 0.14 -0.04 1.99 2.27 2okjA1 GLU 588 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 2okjA1 GLU 588 HG3 -0.01 0.08 -0.39 -0.04 2.34 1.98 2okjA1 ARG 589 H -0.11 0.53 -0.19 -0.55 8.46 8.15 2okjA1 ARG 589 HA -0.06 0.00 0.41 -0.75 4.34 3.94 2okjA1 ARG 589 HB2 -0.08 0.10 0.14 -0.04 1.90 2.01 2okjA1 ARG 589 HB3 -0.11 0.08 0.17 -0.04 1.80 1.90 2okjA1 ARG 589 HG2 -0.04 0.00 -0.17 -0.04 1.67 1.42 2okjA1 ARG 589 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.56 2okjA1 ARG 589 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2okjA1 ARG 589 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 2okjA1 LEU 590 H -0.13 0.67 -0.09 -0.55 8.37 8.27 2okjA1 LEU 590 HA -0.06 0.02 0.42 -0.75 4.35 3.97 2okjA1 LEU 590 HB2 -0.11 0.17 0.14 -0.04 1.64 1.79 2okjA1 LEU 590 HB3 -0.07 -0.08 0.03 -0.04 1.64 1.48 2okjA1 LEU 590 HG -0.03 -0.05 0.01 -0.04 1.64 1.52 2okjA1 LEU 590 HD13 -0.06 0.04 -0.04 -0.04 0.93 0.83 2okjA1 LEU 590 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.76 2okjA1 GLY 591 H -0.32 0.26 -0.63 -0.55 8.43 7.20 2okjA1 GLY 591 HA2 -0.32 -0.03 0.31 -0.51 4.01 3.46 2okjA1 GLY 591 HA3 -0.97 0.05 0.26 -0.51 4.01 2.85 2okjA1 GLN 592 H -0.05 0.39 -0.33 -0.55 8.47 7.93 2okjA1 GLN 592 HA 0.05 0.13 0.88 -0.75 4.36 4.67 2okjA1 GLN 592 HB2 0.02 0.02 0.24 -0.04 2.15 2.39 2okjA1 GLN 592 HB3 0.04 -0.08 0.15 -0.04 2.02 2.09 2okjA1 GLN 592 HG2 0.07 -0.09 0.02 -0.04 2.40 2.35 2okjA1 GLN 592 HG3 0.14 -0.04 -0.21 -0.04 2.39 2.24 2okjA1 GLN 592 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2okjA1 GLN 592 HE22 0.05 -0.08 0.00 -0.04 7.69 7.62 2okjA1 ASP 593 H -0.01 0.29 -0.39 -0.55 8.40 7.75 2okjA1 ASP 593 HA 0.00 0.08 0.37 -0.75 4.63 4.32