============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 1 0.840 -8.697 2.982 18.345 -99.200 -91.000 TRP 4 1.040 -3.681 0.949 13.353 -99.200 -91.000 TRP6 4 1.020 -3.694 -0.231 11.293 -99.200 -91.000 PHE 13 1.000 -17.821 8.732 2.541 -99.200 -91.000 PHE 22 1.000 -23.004 -5.319 4.175 -99.200 -91.000 TYR 27 0.840 -14.860 2.900 -5.366 -99.200 -91.000 TRP 30 1.040 -6.977 7.254 3.451 -99.200 -91.000 TRP6 30 1.020 -5.191 5.766 3.950 -99.200 -91.000 TYR 34 0.840 -3.213 5.082 -1.170 -99.200 -91.000 PHE 44 1.000 -14.313 0.961 16.467 -99.200 -91.000 HIS 56 0.900 -1.111 -14.173 4.615 -99.200 -91.000 TYR 63 0.840 -6.031 0.219 2.638 -99.200 -91.000 PHE 73 1.000 -17.059 7.765 8.173 -99.200 -91.000 TYR 78 0.840 -14.279 -1.647 -4.050 -99.200 -91.000 TYR 87 0.840 -15.254 -13.963 -8.565 -99.200 -91.000 HIS 93 0.900 -17.556 -14.122 -12.401 -99.200 -91.000 PHE 95 1.000 -15.440 -18.508 -11.196 -99.200 -91.000 TYR 113 0.840 -1.016 -13.905 9.639 -99.200 -91.000 PHE 119 1.000 -8.525 -14.283 15.140 -99.200 -91.000 HIS 121 0.900 -13.357 -16.472 10.148 -99.200 -91.000 PHE 142 1.000 -9.620 -10.467 9.675 -99.200 -91.000 PHE 144 1.000 -23.221 -22.805 16.107 -99.200 -91.000 TRP 148 1.040 -20.043 -23.044 5.858 -99.200 -91.000 TRP6 148 1.020 -22.368 -22.536 5.555 -99.200 -91.000 TYR 156 0.840 -20.106 -33.703 22.901 -99.200 -91.000 PHE 159 1.000 -17.386 -22.924 18.848 -99.200 -91.000 TRP 166 1.040 -17.009 -29.757 9.512 -99.200 -91.000 TRP6 166 1.020 -17.237 -32.091 9.818 -99.200 -91.000 PHE 168 1.000 -9.472 -24.718 3.276 -99.200 -91.000 TRP 173 1.040 -19.657 -29.888 -1.376 -99.200 -91.000 TRP6 173 1.020 -21.644 -28.623 -1.557 -99.200 -91.000 TYR 176 0.840 -12.715 -27.534 -6.529 -99.200 -91.000 TYR 183 0.840 -23.942 -30.844 4.968 -99.200 -91.000 PHE 186 1.000 -29.994 -34.075 3.803 -99.200 -91.000 HIS 194 0.900 -29.817 -37.041 7.640 -99.200 -91.000 TYR 202 0.840 -23.270 -33.530 -3.768 -99.200 -91.000 HIS 205 0.900 -21.764 -33.554 -11.227 -99.200 -91.000 TYR 212 0.840 -15.216 -36.035 -1.901 -99.200 -91.000 TYR 216 0.840 -14.625 -38.159 3.166 -99.200 -91.000 TRP 219 1.040 -15.590 -31.916 5.600 -99.200 -91.000 TRP6 219 1.020 -16.228 -32.463 3.385 -99.200 -91.000 HIS 220 0.900 -9.404 -37.173 8.612 -99.200 -91.000 PHE 229 1.000 -6.978 -24.009 8.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k54A1 TYR 392 HA 0.13 -0.02 0.13 -0.75 4.56 4.05 3k54A1 TYR 392 HB2 0.19 -0.04 0.00 -0.04 3.06 3.17 3k54A1 TYR 392 HB3 0.25 -0.00 0.03 -0.04 2.98 3.21 3k54A1 TYR 392 HD2 0.09 -0.01 -0.06 -0.04 7.15 7.13 3k54A1 TYR 392 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 3k54A1 GLY 393 H 0.12 0.13 0.08 -0.55 8.43 8.22 3k54A1 GLY 393 HA2 0.07 0.04 0.34 -0.51 4.01 3.95 3k54A1 GLY 393 HA3 0.11 -0.02 0.27 -0.51 4.01 3.86 3k54A1 SER 394 H -0.06 0.11 0.17 -0.55 8.46 8.14 3k54A1 SER 394 HA 0.00 0.13 0.54 -0.75 4.49 4.41 3k54A1 SER 394 HB2 -0.15 0.05 0.15 -0.04 3.95 3.96 3k54A1 SER 394 HB3 -0.08 -0.03 0.12 -0.04 3.93 3.89 3k54A1 TRP 395 H 0.15 0.21 -0.25 -0.55 7.97 7.53 3k54A1 TRP 395 HA 0.02 0.16 0.56 -0.75 4.62 4.60 3k54A1 TRP 395 HB2 0.08 0.25 0.05 -0.04 3.23 3.57 3k54A1 TRP 395 HB3 -0.03 -0.17 0.01 -0.04 3.23 3.00 3k54A1 TRP 395 HD1 0.09 -0.02 -0.09 -0.04 7.22 7.16 3k54A1 TRP 395 HE1 0.04 0.02 -0.03 -0.04 10.20 10.18 3k54A1 TRP 395 HE3 -0.03 -0.01 -0.32 -0.04 7.59 7.19 3k54A1 TRP 395 HZ2 0.02 0.12 0.04 -0.04 7.44 7.58 3k54A1 TRP 395 HZ3 0.02 0.18 -0.37 -0.04 7.13 6.92 3k54A1 TRP 395 HH2 0.03 0.04 -0.01 -0.04 7.19 7.20 3k54A1 GLU 396 H 0.23 0.40 -0.29 -0.55 8.60 8.40 3k54A1 GLU 396 HA 0.16 0.15 0.72 -0.75 4.29 4.56 3k54A1 GLU 396 HB2 0.21 0.04 -0.02 -0.04 2.09 2.29 3k54A1 GLU 396 HB3 0.13 0.03 0.04 -0.04 1.99 2.15 3k54A1 GLU 396 HG2 0.10 -0.04 -0.04 -0.04 2.34 2.32 3k54A1 GLU 396 HG3 0.09 0.07 -0.12 -0.04 2.34 2.34 3k54A1 ILE 397 H 0.08 0.69 0.35 -0.55 8.25 8.82 3k54A1 ILE 397 HA 0.20 0.15 0.81 -0.75 4.18 4.58 3k54A1 ILE 397 HB -0.04 -0.02 -0.14 -0.04 1.89 1.65 3k54A1 ILE 397 HG12 0.23 -0.03 -0.10 -0.04 1.49 1.55 3k54A1 ILE 397 HG13 0.02 0.16 -0.33 -0.04 1.21 1.03 3k54A1 ILE 397 HG23 0.11 -0.05 -0.37 -0.04 0.93 0.58 3k54A1 ILE 397 HD13 -0.93 -0.01 -0.31 -0.04 0.88 -0.41 3k54A1 ASP 398 H 0.21 0.17 0.07 -0.55 8.40 8.30 3k54A1 ASP 398 HA 0.08 0.15 0.61 -0.75 4.63 4.72 3k54A1 ASP 398 HB2 0.10 0.09 0.10 -0.04 2.71 2.97 3k54A1 ASP 398 HB3 0.13 -0.07 0.11 -0.04 2.70 2.84 3k54A1 PRO 399 HA 0.15 0.09 0.26 -0.51 4.44 4.43 3k54A1 PRO 399 HB2 0.04 0.03 -0.03 -0.04 2.28 2.29 3k54A1 PRO 399 HB3 -0.05 0.06 0.04 -0.04 2.02 2.04 3k54A1 PRO 399 HG2 -0.04 0.03 0.04 -0.04 2.03 2.01 3k54A1 PRO 399 HG3 -0.11 0.06 0.06 -0.04 2.03 2.00 3k54A1 PRO 399 HD2 0.03 0.03 0.17 -0.04 3.68 3.87 3k54A1 PRO 399 HD3 0.02 0.29 0.33 -0.04 3.65 4.26 3k54A1 LYS 400 H 0.08 0.10 -0.25 -0.55 8.42 7.79 3k54A1 LYS 400 HA 0.11 0.19 0.55 -0.75 4.32 4.42 3k54A1 LYS 400 HB2 0.06 0.04 0.13 -0.04 1.87 2.06 3k54A1 LYS 400 HB3 0.06 -0.02 0.06 -0.04 1.79 1.85 3k54A1 LYS 400 HG2 0.06 -0.06 -0.09 -0.04 1.46 1.33 3k54A1 LYS 400 HG3 0.05 0.04 -0.22 -0.04 1.46 1.29 3k54A1 LYS 400 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 3k54A1 LYS 400 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 3k54A1 LYS 400 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 3k54A1 LYS 400 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 3k54A1 ASP 401 H 0.16 0.62 -0.45 -0.55 8.40 8.18 3k54A1 ASP 401 HA 0.08 0.13 0.77 -0.75 4.63 4.86 3k54A1 ASP 401 HB2 0.31 0.25 0.11 -0.04 2.71 3.33 3k54A1 ASP 401 HB3 0.15 -0.22 0.21 -0.04 2.70 2.80 3k54A1 LEU 402 H 0.16 0.50 -0.11 -0.55 8.37 8.37 3k54A1 LEU 402 HA 0.09 0.29 1.12 -0.75 4.35 5.10 3k54A1 LEU 402 HB2 0.16 0.19 0.13 -0.04 1.64 2.08 3k54A1 LEU 402 HB3 -0.29 -0.02 -0.08 -0.04 1.64 1.21 3k54A1 LEU 402 HG 0.19 -0.07 -0.28 -0.04 1.64 1.45 3k54A1 LEU 402 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.87 3k54A1 LEU 402 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 3k54A1 THR 403 H -0.09 0.56 0.33 -0.55 8.28 8.53 3k54A1 THR 403 HA 0.14 0.18 0.71 -0.75 4.39 4.66 3k54A1 THR 403 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 3k54A1 THR 403 HG23 0.03 0.01 -0.14 -0.04 1.22 1.09 3k54A1 PHE 404 H 0.32 0.23 0.08 -0.55 8.34 8.43 3k54A1 PHE 404 HA -0.13 0.16 0.97 -0.75 4.62 4.85 3k54A1 PHE 404 HB2 -0.04 -0.01 0.10 -0.04 3.15 3.17 3k54A1 PHE 404 HB3 -0.08 0.03 -0.02 -0.04 3.06 2.95 3k54A1 PHE 404 HD2 -0.07 -0.04 -0.14 -0.04 7.28 6.99 3k54A1 PHE 404 HE2 -0.19 0.05 -0.16 -0.04 7.38 7.05 3k54A1 PHE 404 HZ 0.09 0.01 -0.13 -0.04 7.32 7.25 3k54A1 LEU 405 H -0.15 0.61 0.44 -0.55 8.37 8.72 3k54A1 LEU 405 HA 0.04 0.16 0.71 -0.75 4.35 4.50 3k54A1 LEU 405 HB2 -0.24 0.03 -0.09 -0.04 1.64 1.30 3k54A1 LEU 405 HB3 0.18 -0.00 -0.05 -0.04 1.64 1.73 3k54A1 LEU 405 HG -0.00 0.02 -0.10 -0.04 1.64 1.52 3k54A1 LEU 405 HD13 -0.27 -0.02 -0.23 -0.04 0.93 0.37 3k54A1 LEU 405 HD23 0.14 0.00 -0.08 -0.04 0.89 0.91 3k54A1 LYS 406 H 0.07 0.43 0.21 -0.55 8.42 8.57 3k54A1 LYS 406 HA 0.06 0.07 0.52 -0.75 4.32 4.22 3k54A1 LYS 406 HB2 0.12 0.13 -0.23 -0.04 1.87 1.85 3k54A1 LYS 406 HB3 0.14 -0.09 -0.05 -0.04 1.79 1.75 3k54A1 LYS 406 HG2 0.04 0.18 0.04 -0.04 1.46 1.67 3k54A1 LYS 406 HG3 0.04 -0.12 0.21 -0.04 1.46 1.55 3k54A1 LYS 406 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 3k54A1 LYS 406 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 3k54A1 LYS 406 HE2 0.03 -0.04 0.07 -0.04 2.99 3.01 3k54A1 LYS 406 HE3 0.05 0.12 0.14 -0.04 2.99 3.26 3k54A1 GLU 407 H 0.04 0.16 0.18 -0.55 8.60 8.43 3k54A1 GLU 407 HA 0.02 0.12 0.80 -0.75 4.29 4.47 3k54A1 GLU 407 HB2 0.02 -0.01 0.14 -0.04 2.09 2.19 3k54A1 GLU 407 HB3 0.01 0.02 -0.02 -0.04 1.99 1.97 3k54A1 GLU 407 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 3k54A1 GLU 407 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 3k54A1 LEU 408 H -0.03 0.41 0.42 -0.55 8.37 8.62 3k54A1 LEU 408 HA 0.00 0.22 1.04 -0.75 4.35 4.87 3k54A1 LEU 408 HB2 -0.04 0.05 -0.23 -0.04 1.64 1.38 3k54A1 LEU 408 HB3 -0.13 -0.05 -0.13 -0.04 1.64 1.29 3k54A1 LEU 408 HG 0.05 -0.00 -0.08 -0.04 1.64 1.57 3k54A1 LEU 408 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 3k54A1 LEU 408 HD23 0.20 -0.05 -0.27 -0.04 0.89 0.72 3k54A1 GLY 409 H -0.13 0.34 0.37 -0.55 8.43 8.46 3k54A1 GLY 409 HA2 0.05 0.13 0.50 -0.51 4.01 4.18 3k54A1 GLY 409 HA3 -0.17 0.04 0.36 -0.51 4.01 3.73 3k54A1 THR 410 H 0.29 -0.03 0.24 -0.55 8.28 8.24 3k54A1 THR 410 HA 0.25 0.02 0.36 -0.75 4.39 4.27 3k54A1 THR 410 HB 0.09 0.03 0.18 -0.04 4.32 4.59 3k54A1 THR 410 HG23 0.05 0.00 -0.00 -0.04 1.22 1.23 3k54A1 GLY 411 H 0.38 -0.05 0.19 -0.55 8.43 8.40 3k54A1 GLY 411 HA2 0.01 0.18 0.26 -0.51 4.01 3.95 3k54A1 GLY 411 HA3 0.03 0.07 0.35 -0.51 4.01 3.95 3k54A1 GLN 412 H -0.66 -0.09 -0.35 -0.55 8.47 6.83 3k54A1 GLN 412 HA -0.37 0.16 0.39 -0.75 4.36 3.78 3k54A1 GLN 412 HB2 -0.53 0.06 -0.23 -0.04 2.15 1.41 3k54A1 GLN 412 HB3 -1.50 -0.05 -0.05 -0.04 2.02 0.38 3k54A1 GLN 412 HG2 -0.26 0.05 0.11 -0.04 2.40 2.26 3k54A1 GLN 412 HG3 -0.25 -0.01 0.03 -0.04 2.39 2.12 3k54A1 GLN 412 HE21 -0.10 -0.00 0.04 -0.04 6.97 6.86 3k54A1 GLN 412 HE22 -0.14 0.02 0.02 -0.04 7.69 7.55 3k54A1 PHE 413 H -0.07 0.11 -0.16 -0.55 8.34 7.66 3k54A1 PHE 413 HA -0.01 0.22 0.86 -0.75 4.62 4.93 3k54A1 PHE 413 HB2 -0.01 0.24 -0.13 -0.04 3.15 3.21 3k54A1 PHE 413 HB3 -0.01 0.06 -0.08 -0.04 3.06 2.98 3k54A1 PHE 413 HD2 -0.01 0.02 -0.29 -0.04 7.28 6.96 3k54A1 PHE 413 HE2 0.00 -0.13 -0.05 -0.04 7.38 7.16 3k54A1 PHE 413 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 3k54A1 GLY 414 H 0.32 -0.09 -0.04 -0.55 8.43 8.07 3k54A1 GLY 414 HA2 0.09 -0.04 0.52 -0.51 4.01 4.06 3k54A1 GLY 414 HA3 0.08 0.25 0.46 -0.51 4.01 4.29 3k54A1 VAL 415 H 0.04 0.08 0.20 -0.55 8.24 8.01 3k54A1 VAL 415 HA -0.01 0.13 0.44 -0.75 4.13 3.93 3k54A1 VAL 415 HB -0.04 0.01 0.10 -0.04 2.12 2.15 3k54A1 VAL 415 HG13 -0.02 -0.01 0.10 -0.04 0.97 1.01 3k54A1 VAL 415 HG23 0.00 0.02 0.13 -0.04 0.95 1.05 3k54A1 VAL 416 H -0.21 0.11 0.18 -0.55 8.24 7.77 3k54A1 VAL 416 HA -0.14 0.45 1.09 -0.75 4.13 4.78 3k54A1 VAL 416 HB -0.44 -0.15 0.05 -0.04 2.12 1.53 3k54A1 VAL 416 HG13 -0.14 0.01 -0.14 -0.04 0.97 0.65 3k54A1 VAL 416 HG23 -0.51 0.00 -0.11 -0.04 0.95 0.29 3k54A1 LYS 417 H -0.08 0.57 0.34 -0.55 8.42 8.69 3k54A1 LYS 417 HA -0.00 0.08 0.99 -0.75 4.32 4.63 3k54A1 LYS 417 HB2 0.09 -0.01 0.07 -0.04 1.87 1.99 3k54A1 LYS 417 HB3 0.09 0.14 0.09 -0.04 1.79 2.07 3k54A1 LYS 417 HG2 0.02 -0.07 0.04 -0.04 1.46 1.41 3k54A1 LYS 417 HG3 0.02 0.00 -0.25 -0.04 1.46 1.19 3k54A1 LYS 417 HD2 0.23 0.00 -0.08 -0.04 1.69 1.81 3k54A1 LYS 417 HD3 0.11 0.03 -0.14 -0.04 1.68 1.64 3k54A1 LYS 417 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 3k54A1 LYS 417 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.84 3k54A1 TYR 418 H 0.08 0.23 0.09 -0.55 8.29 8.15 3k54A1 TYR 418 HA -0.27 0.30 1.02 -0.75 4.56 4.85 3k54A1 TYR 418 HB2 -0.46 -0.01 0.08 -0.04 3.06 2.64 3k54A1 TYR 418 HB3 -0.18 -0.02 0.10 -0.04 2.98 2.84 3k54A1 TYR 418 HD2 -0.74 -0.02 -0.06 -0.04 7.15 6.29 3k54A1 TYR 418 HE2 -0.18 -0.04 -0.04 -0.04 6.85 6.54 3k54A1 GLY 419 H -0.62 0.65 0.34 -0.55 8.43 8.25 3k54A1 GLY 419 HA2 -0.59 -0.12 0.61 -0.51 4.01 3.39 3k54A1 GLY 419 HA3 -0.49 0.30 0.49 -0.51 4.01 3.81 3k54A1 LYS 420 H -0.24 0.30 0.25 -0.55 8.42 8.17 3k54A1 LYS 420 HA -0.05 0.40 0.97 -0.75 4.32 4.89 3k54A1 LYS 420 HB2 -0.07 -0.07 -0.05 -0.04 1.87 1.64 3k54A1 LYS 420 HB3 -0.02 -0.02 -0.28 -0.04 1.79 1.43 3k54A1 LYS 420 HG2 -0.24 -0.05 -0.46 -0.04 1.46 0.68 3k54A1 LYS 420 HG3 -0.08 -0.00 -0.20 -0.04 1.46 1.14 3k54A1 LYS 420 HD2 -0.02 0.07 -0.48 -0.04 1.69 1.22 3k54A1 LYS 420 HD3 0.03 -0.02 -0.41 -0.04 1.68 1.24 3k54A1 LYS 420 HE2 0.05 -0.05 -0.15 -0.04 2.99 2.79 3k54A1 LYS 420 HE3 0.01 0.06 -0.13 -0.04 2.99 2.90 3k54A1 TRP 421 H 0.30 0.68 0.23 -0.55 7.97 8.64 3k54A1 TRP 421 HA 0.01 0.37 0.96 -0.75 4.62 5.20 3k54A1 TRP 421 HB2 0.07 0.01 -0.10 -0.04 3.23 3.16 3k54A1 TRP 421 HB3 0.19 -0.03 0.07 -0.04 3.23 3.43 3k54A1 TRP 421 HD1 0.04 0.09 -0.11 -0.04 7.22 7.20 3k54A1 TRP 421 HE1 0.03 -0.05 -0.06 -0.04 10.20 10.08 3k54A1 TRP 421 HE3 -0.28 -0.04 -0.08 -0.04 7.59 7.15 3k54A1 TRP 421 HZ2 -0.04 0.04 -0.04 -0.04 7.44 7.36 3k54A1 TRP 421 HZ3 -0.78 -0.01 -0.03 -0.04 7.13 6.27 3k54A1 TRP 421 HH2 -0.22 0.06 -0.01 -0.04 7.19 6.98 3k54A1 ARG 422 H 0.02 0.76 0.28 -0.55 8.46 8.97 3k54A1 ARG 422 HA -0.15 0.06 0.37 -0.75 4.34 3.87 3k54A1 ARG 422 HB2 -0.30 0.08 0.03 -0.04 1.90 1.67 3k54A1 ARG 422 HB3 -0.25 0.01 0.24 -0.04 1.80 1.75 3k54A1 ARG 422 HG2 -0.43 0.01 0.06 -0.04 1.67 1.28 3k54A1 ARG 422 HG3 -1.55 -0.03 -0.10 -0.04 1.67 -0.05 3k54A1 ARG 422 HD2 -1.14 0.00 -0.05 -0.04 3.22 2.00 3k54A1 ARG 422 HD3 -0.41 -0.01 0.02 -0.04 3.22 2.78 3k54A1 GLY 423 H -0.01 0.15 -0.45 -0.55 8.43 7.57 3k54A1 GLY 423 HA2 -0.04 -0.01 0.13 -0.51 4.01 3.58 3k54A1 GLY 423 HA3 -0.07 0.06 0.22 -0.51 4.01 3.71 3k54A1 GLN 424 H -0.17 0.25 -0.83 -0.55 8.47 7.17 3k54A1 GLN 424 HA -0.20 0.17 0.88 -0.75 4.36 4.45 3k54A1 GLN 424 HB2 -0.73 0.07 0.09 -0.04 2.15 1.55 3k54A1 GLN 424 HB3 -0.77 -0.06 -0.01 -0.04 2.02 1.14 3k54A1 GLN 424 HG2 -0.23 -0.04 -0.01 -0.04 2.40 2.08 3k54A1 GLN 424 HG3 -0.21 0.03 -0.23 -0.04 2.39 1.94 3k54A1 GLN 424 HE21 -0.12 -0.04 0.00 -0.04 6.97 6.77 3k54A1 GLN 424 HE22 -0.12 -0.01 -0.02 -0.04 7.69 7.49 3k54A1 TYR 425 H -0.04 0.47 0.18 -0.55 8.29 8.35 3k54A1 TYR 425 HA 0.11 0.11 0.70 -0.75 4.56 4.73 3k54A1 TYR 425 HB2 0.39 -0.05 0.05 -0.04 3.06 3.41 3k54A1 TYR 425 HB3 0.28 0.06 0.04 -0.04 2.98 3.32 3k54A1 TYR 425 HD2 -0.10 0.11 0.02 -0.04 7.15 7.13 3k54A1 TYR 425 HE2 -0.31 0.00 -0.01 -0.04 6.85 6.49 3k54A1 ASP 426 H 0.26 0.13 0.24 -0.55 8.40 8.48 3k54A1 ASP 426 HA 0.09 0.22 0.76 -0.75 4.63 4.95 3k54A1 ASP 426 HB2 0.32 -0.07 0.21 -0.04 2.71 3.13 3k54A1 ASP 426 HB3 0.41 0.01 0.09 -0.04 2.70 3.17 3k54A1 VAL 427 H -0.08 0.69 0.40 -0.55 8.24 8.71 3k54A1 VAL 427 HA 0.12 0.17 0.81 -0.75 4.13 4.47 3k54A1 VAL 427 HB -0.05 0.11 0.03 -0.04 2.12 2.17 3k54A1 VAL 427 HG13 0.36 0.00 -0.35 -0.04 0.97 0.95 3k54A1 VAL 427 HG23 -0.09 -0.02 -0.39 -0.04 0.95 0.41 3k54A1 ALA 428 H -0.00 0.49 0.05 -0.55 8.40 8.39 3k54A1 ALA 428 HA 0.01 0.31 0.95 -0.75 4.34 4.86 3k54A1 ALA 428 HB3 0.09 -0.03 -0.00 -0.04 1.41 1.43 3k54A1 ILE 429 H -0.11 0.48 0.27 -0.55 8.25 8.35 3k54A1 ILE 429 HA -0.17 0.26 0.97 -0.75 4.18 4.48 3k54A1 ILE 429 HB -0.27 -0.05 0.08 -0.04 1.89 1.61 3k54A1 ILE 429 HG12 -0.28 0.03 -0.29 -0.04 1.49 0.92 3k54A1 ILE 429 HG13 -0.25 -0.12 -0.62 -0.04 1.21 0.17 3k54A1 ILE 429 HG23 -0.48 0.00 -0.20 -0.04 0.93 0.21 3k54A1 ILE 429 HD13 -0.72 -0.01 -0.22 -0.04 0.88 -0.10 3k54A1 LYS 430 H -0.10 0.86 0.38 -0.55 8.42 9.01 3k54A1 LYS 430 HA -0.08 0.26 1.02 -0.75 4.32 4.76 3k54A1 LYS 430 HB2 -0.04 -0.07 -0.01 -0.04 1.87 1.70 3k54A1 LYS 430 HB3 -0.03 -0.06 0.17 -0.04 1.79 1.83 3k54A1 LYS 430 HG2 0.03 -0.08 -0.20 -0.04 1.46 1.16 3k54A1 LYS 430 HG3 0.02 0.23 -0.29 -0.04 1.46 1.39 3k54A1 LYS 430 HD2 0.12 0.05 -0.12 -0.04 1.69 1.69 3k54A1 LYS 430 HD3 0.04 -0.07 -0.08 -0.04 1.68 1.53 3k54A1 LYS 430 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.83 3k54A1 LYS 430 HE3 0.04 0.02 -0.06 -0.04 2.99 2.96 3k54A1 MET 431 H -0.07 0.70 0.22 -0.55 8.47 8.78 3k54A1 MET 431 HA 0.08 0.34 0.92 -0.75 4.52 5.10 3k54A1 MET 431 HB2 -0.04 -0.06 0.13 -0.04 2.15 2.15 3k54A1 MET 431 HB3 0.07 0.03 0.01 -0.04 2.03 2.10 3k54A1 MET 431 HG2 -0.80 0.05 -0.12 -0.04 2.63 1.73 3k54A1 MET 431 HG3 -0.34 -0.02 -0.19 -0.04 2.56 1.98 3k54A1 MET 431 HE3 -0.08 0.02 -0.04 -0.04 2.10 1.96 3k54A1 ILE 432 H 0.07 0.41 0.16 -0.55 8.25 8.34 3k54A1 ILE 432 HA 0.05 0.17 0.74 -0.75 4.18 4.38 3k54A1 ILE 432 HB 0.05 -0.01 0.15 -0.04 1.89 2.04 3k54A1 ILE 432 HG12 0.00 0.13 -0.01 -0.04 1.49 1.58 3k54A1 ILE 432 HG13 -0.02 -0.05 -0.19 -0.04 1.21 0.91 3k54A1 ILE 432 HG23 0.06 0.02 -0.20 -0.04 0.93 0.77 3k54A1 ILE 432 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 3k54A1 LYS 433 H 0.03 0.26 0.27 -0.55 8.42 8.43 3k54A1 LYS 433 HA 0.01 0.03 0.51 -0.75 4.32 4.12 3k54A1 LYS 433 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 3k54A1 LYS 433 HB3 0.02 0.09 -0.14 -0.04 1.79 1.72 3k54A1 LYS 433 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 3k54A1 LYS 433 HG3 0.02 0.17 -0.17 -0.04 1.46 1.44 3k54A1 LYS 433 HD2 0.02 0.03 -0.03 -0.04 1.69 1.66 3k54A1 LYS 433 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 3k54A1 LYS 433 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 3k54A1 LYS 433 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 3k54A1 GLU 434 H 0.01 0.10 0.09 -0.55 8.60 8.25 3k54A1 GLU 434 HA 0.02 0.21 0.71 -0.75 4.29 4.48 3k54A1 GLU 434 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 3k54A1 GLU 434 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 3k54A1 GLU 434 HG2 0.01 0.01 0.09 -0.04 2.34 2.42 3k54A1 GLU 434 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 3k54A1 PHE 442 HA -0.04 -0.08 0.24 -0.75 4.62 3.99 3k54A1 PHE 442 HB2 -0.01 0.05 0.02 -0.04 3.15 3.16 3k54A1 PHE 442 HB3 -0.00 0.00 0.02 -0.04 3.06 3.05 3k54A1 PHE 442 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 3k54A1 PHE 442 HE2 -0.01 0.05 -0.07 -0.04 7.38 7.31 3k54A1 PHE 442 HZ -0.29 0.03 -0.09 -0.04 7.32 6.93 3k54A1 ILE 443 H 0.14 0.23 0.09 -0.55 8.25 8.17 3k54A1 ILE 443 HA 0.02 0.04 0.39 -0.75 4.18 3.87 3k54A1 ILE 443 HB 0.07 0.02 0.15 -0.04 1.89 2.08 3k54A1 ILE 443 HG12 0.02 0.01 0.02 -0.04 1.49 1.49 3k54A1 ILE 443 HG13 0.02 0.01 0.09 -0.04 1.21 1.29 3k54A1 ILE 443 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 3k54A1 ILE 443 HD13 0.07 -0.00 0.05 -0.04 0.88 0.95 3k54A1 GLU 444 H -0.14 -0.02 -0.69 -0.55 8.60 7.21 3k54A1 GLU 444 HA -0.14 0.22 1.01 -0.75 4.29 4.63 3k54A1 GLU 444 HB2 -0.08 0.04 -0.01 -0.04 2.09 2.00 3k54A1 GLU 444 HB3 -0.07 0.00 -0.02 -0.04 1.99 1.86 3k54A1 GLU 444 HG2 -0.04 -0.09 -0.35 -0.04 2.34 1.82 3k54A1 GLU 444 HG3 -0.04 0.03 -0.08 -0.04 2.34 2.21 3k54A1 GLU 445 H -0.25 0.17 0.06 -0.55 8.60 8.04 3k54A1 GLU 445 HA -0.19 0.03 0.20 -0.75 4.29 3.57 3k54A1 GLU 445 HB2 -0.13 0.13 0.11 -0.04 2.09 2.15 3k54A1 GLU 445 HB3 -0.18 -0.03 0.15 -0.04 1.99 1.89 3k54A1 GLU 445 HG2 -0.24 -0.02 -0.28 -0.04 2.34 1.76 3k54A1 GLU 445 HG3 -0.24 -0.08 0.01 -0.04 2.34 1.99 3k54A1 ALA 446 H -0.52 0.23 0.03 -0.55 8.40 7.59 3k54A1 ALA 446 HA -0.35 0.06 0.48 -0.75 4.34 3.78 3k54A1 ALA 446 HB3 -0.47 0.03 0.01 -0.04 1.41 0.94 3k54A1 LYS 447 H -0.42 0.14 -0.38 -0.55 8.42 7.21 3k54A1 LYS 447 HA -0.24 0.04 0.37 -0.75 4.32 3.73 3k54A1 LYS 447 HB2 -0.13 -0.01 0.04 -0.04 1.87 1.73 3k54A1 LYS 447 HB3 -0.18 0.11 0.07 -0.04 1.79 1.74 3k54A1 LYS 447 HG2 -0.05 -0.03 -0.08 -0.04 1.46 1.26 3k54A1 LYS 447 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.38 3k54A1 LYS 447 HD2 -0.05 0.01 0.02 -0.04 1.69 1.62 3k54A1 LYS 447 HD3 -0.06 0.07 -0.19 -0.04 1.68 1.46 3k54A1 LYS 447 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 3k54A1 LYS 447 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3k54A1 VAL 448 H -0.16 0.52 -0.10 -0.55 8.24 7.95 3k54A1 VAL 448 HA -0.05 0.06 0.58 -0.75 4.13 3.97 3k54A1 VAL 448 HB -0.11 0.07 0.17 -0.04 2.12 2.21 3k54A1 VAL 448 HG13 0.05 0.03 -0.13 -0.04 0.97 0.88 3k54A1 VAL 448 HG23 0.04 0.05 0.06 -0.04 0.95 1.05 3k54A1 MET 449 H -0.23 0.47 -0.07 -0.55 8.47 8.10 3k54A1 MET 449 HA 0.07 0.01 0.27 -0.75 4.52 4.12 3k54A1 MET 449 HB2 -0.32 0.02 0.20 -0.04 2.15 2.01 3k54A1 MET 449 HB3 -0.21 -0.07 0.11 -0.04 2.03 1.82 3k54A1 MET 449 HG2 -0.57 -0.01 -0.02 -0.04 2.63 2.00 3k54A1 MET 449 HG3 -0.46 0.09 0.03 -0.04 2.56 2.18 3k54A1 MET 449 HE3 -0.19 0.00 -0.10 -0.04 2.10 1.77 3k54A1 MET 450 H -0.33 0.36 -0.38 -0.55 8.47 7.58 3k54A1 MET 450 HA -0.67 0.06 0.61 -0.75 4.52 3.76 3k54A1 MET 450 HB2 -0.32 0.09 0.10 -0.04 2.15 1.98 3k54A1 MET 450 HB3 -0.20 -0.06 -0.02 -0.04 2.03 1.70 3k54A1 MET 450 HG2 -2.54 -0.04 -0.04 -0.04 2.63 -0.03 3k54A1 MET 450 HG3 -1.13 0.04 -0.10 -0.04 2.56 1.33 3k54A1 MET 450 HE3 -0.69 -0.01 -0.13 -0.04 2.10 1.23 3k54A1 ASN 451 H -0.08 0.47 -0.18 -0.55 8.53 8.19 3k54A1 ASN 451 HA 0.07 0.11 0.71 -0.75 4.76 4.90 3k54A1 ASN 451 HB2 -0.02 0.09 0.12 -0.04 2.88 3.02 3k54A1 ASN 451 HB3 0.02 -0.07 0.14 -0.04 2.79 2.84 3k54A1 ASN 451 HD21 0.06 -0.06 -0.07 -0.04 7.03 6.91 3k54A1 ASN 451 HD22 0.07 0.03 -0.05 -0.04 7.74 7.75 3k54A1 LEU 452 H 0.01 0.31 -0.25 -0.55 8.37 7.90 3k54A1 LEU 452 HA 0.13 0.13 0.87 -0.75 4.35 4.73 3k54A1 LEU 452 HB2 -0.03 -0.00 -0.04 -0.04 1.64 1.53 3k54A1 LEU 452 HB3 -0.04 -0.08 -0.08 -0.04 1.64 1.40 3k54A1 LEU 452 HG -0.16 0.05 -0.28 -0.04 1.64 1.21 3k54A1 LEU 452 HD13 -0.74 -0.03 -0.15 -0.04 0.93 -0.03 3k54A1 LEU 452 HD23 -0.20 0.03 -0.08 -0.04 0.89 0.60 3k54A1 SER 453 H 0.13 0.21 0.07 -0.55 8.46 8.33 3k54A1 SER 453 HA -0.02 0.11 0.58 -0.75 4.49 4.41 3k54A1 SER 453 HB2 0.07 0.01 -0.17 -0.04 3.95 3.81 3k54A1 SER 453 HB3 -0.01 -0.07 -0.08 -0.04 3.93 3.72 3k54A1 HIS 454 H -0.11 0.40 0.14 -0.55 8.41 8.30 3k54A1 HIS 454 HA -0.37 0.17 0.73 -0.75 4.63 4.41 3k54A1 HIS 454 HB2 -1.15 0.11 -0.26 -0.04 3.26 1.92 3k54A1 HIS 454 HB3 -0.36 -0.08 -0.08 -0.04 3.20 2.64 3k54A1 HIS 454 HD2 -0.55 0.10 0.08 -0.04 6.97 6.55 3k54A1 HIS 454 HE1 -0.06 0.03 -0.08 -0.04 7.75 7.60 3k54A1 GLU 455 H -0.75 0.18 0.13 -0.55 8.60 7.62 3k54A1 GLU 455 HA -0.09 0.11 0.41 -0.75 4.29 3.96 3k54A1 GLU 455 HB2 -0.11 0.00 -0.00 -0.04 2.09 1.93 3k54A1 GLU 455 HB3 -0.06 0.02 0.10 -0.04 1.99 2.00 3k54A1 GLU 455 HG2 -0.12 0.04 0.05 -0.04 2.34 2.26 3k54A1 GLU 455 HG3 -0.33 -0.04 0.11 -0.04 2.34 2.04 3k54A1 LYS 456 H 0.56 -0.02 -0.47 -0.55 8.42 7.94 3k54A1 LYS 456 HA 0.04 0.26 0.81 -0.75 4.32 4.68 3k54A1 LYS 456 HB2 0.19 -0.09 -0.03 -0.04 1.87 1.90 3k54A1 LYS 456 HB3 -0.02 -0.05 0.15 -0.04 1.79 1.83 3k54A1 LYS 456 HG2 0.03 0.29 0.19 -0.04 1.46 1.93 3k54A1 LYS 456 HG3 0.03 0.15 0.11 -0.04 1.46 1.71 3k54A1 LYS 456 HD2 0.13 -0.19 -0.31 -0.04 1.69 1.28 3k54A1 LYS 456 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 3k54A1 LYS 456 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 3k54A1 LYS 456 HE3 0.02 0.08 -0.18 -0.04 2.99 2.87 3k54A1 LEU 457 H 0.01 0.45 -0.23 -0.55 8.37 8.05 3k54A1 LEU 457 HA -0.04 0.14 0.79 -0.75 4.35 4.49 3k54A1 LEU 457 HB2 -0.11 -0.07 0.03 -0.04 1.64 1.45 3k54A1 LEU 457 HB3 -0.24 0.13 -0.04 -0.04 1.64 1.45 3k54A1 LEU 457 HG -0.20 -0.14 -0.16 -0.04 1.64 1.10 3k54A1 LEU 457 HD13 -0.30 0.00 -0.16 -0.04 0.93 0.42 3k54A1 LEU 457 HD23 -0.54 0.01 -0.02 -0.04 0.89 0.30 3k54A1 VAL 458 H 0.20 0.53 0.08 -0.55 8.24 8.50 3k54A1 VAL 458 HA 0.03 0.00 0.40 -0.75 4.13 3.81 3k54A1 VAL 458 HB 0.11 -0.05 0.08 -0.04 2.12 2.22 3k54A1 VAL 458 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.72 3k54A1 VAL 458 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 3k54A1 GLN 459 H -0.02 0.05 0.16 -0.55 8.47 8.12 3k54A1 GLN 459 HA 0.08 0.17 0.59 -0.75 4.36 4.45 3k54A1 GLN 459 HB2 0.09 0.06 0.09 -0.04 2.15 2.35 3k54A1 GLN 459 HB3 0.08 -0.15 0.15 -0.04 2.02 2.07 3k54A1 GLN 459 HG2 0.24 -0.09 -0.02 -0.04 2.40 2.49 3k54A1 GLN 459 HG3 0.34 0.22 -0.24 -0.04 2.39 2.67 3k54A1 GLN 459 HE21 0.35 0.03 0.08 -0.04 6.97 7.38 3k54A1 GLN 459 HE22 0.43 0.50 0.11 -0.04 7.69 8.69 3k54A1 LEU 460 H 0.02 0.26 0.20 -0.55 8.37 8.31 3k54A1 LEU 460 HA -0.11 0.03 0.64 -0.75 4.35 4.16 3k54A1 LEU 460 HB2 -0.19 0.07 0.14 -0.04 1.64 1.62 3k54A1 LEU 460 HB3 -0.19 0.06 -0.02 -0.04 1.64 1.45 3k54A1 LEU 460 HG -0.35 -0.07 -0.01 -0.04 1.64 1.17 3k54A1 LEU 460 HD13 -1.07 0.01 -0.22 -0.04 0.93 -0.39 3k54A1 LEU 460 HD23 -0.16 -0.08 0.07 -0.04 0.89 0.68 3k54A1 TYR 461 H -0.04 0.69 0.43 -0.55 8.29 8.82 3k54A1 TYR 461 HA 0.08 0.16 0.82 -0.75 4.56 4.87 3k54A1 TYR 461 HB2 -0.36 -0.01 -0.14 -0.04 3.06 2.51 3k54A1 TYR 461 HB3 -0.82 -0.02 -0.06 -0.04 2.98 2.03 3k54A1 TYR 461 HD2 0.01 0.10 -0.28 -0.04 7.15 6.94 3k54A1 TYR 461 HE2 0.13 0.03 -0.05 -0.04 6.85 6.92 3k54A1 GLY 462 H -0.00 0.31 0.32 -0.55 8.43 8.51 3k54A1 GLY 462 HA2 0.40 0.04 0.38 -0.51 4.01 4.32 3k54A1 GLY 462 HA3 0.03 0.18 0.53 -0.51 4.01 4.24 3k54A1 VAL 463 H 0.10 0.84 0.37 -0.55 8.24 9.00 3k54A1 VAL 463 HA 0.02 0.15 0.82 -0.75 4.13 4.36 3k54A1 VAL 463 HB 0.04 0.06 0.10 -0.04 2.12 2.28 3k54A1 VAL 463 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 3k54A1 VAL 463 HG23 -0.08 -0.02 -0.16 -0.04 0.95 0.66 3k54A1 CYS 464 H 0.03 0.59 0.25 -0.55 8.50 8.82 3k54A1 CYS 464 HA -0.00 0.13 0.88 -0.75 4.58 4.83 3k54A1 CYS 464 HB2 -0.15 -0.07 0.25 -0.04 2.97 2.96 3k54A1 CYS 464 HB3 -0.26 0.01 0.06 -0.04 2.97 2.74 3k54A1 THR 465 H 0.04 0.14 0.08 -0.55 8.28 7.99 3k54A1 THR 465 HA -0.11 0.22 0.84 -0.75 4.39 4.58 3k54A1 THR 465 HB 0.23 0.05 0.00 -0.04 4.32 4.57 3k54A1 THR 465 HG23 0.19 0.01 0.01 -0.04 1.22 1.39 3k54A1 LYS 466 H -0.00 0.02 0.05 -0.55 8.42 7.94 3k54A1 LYS 466 HA -0.01 0.17 0.52 -0.75 4.32 4.25 3k54A1 LYS 466 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 3k54A1 LYS 466 HB3 -0.00 0.02 0.16 -0.04 1.79 1.93 3k54A1 LYS 466 HG2 0.05 -0.12 0.03 -0.04 1.46 1.37 3k54A1 LYS 466 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 3k54A1 LYS 466 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 3k54A1 LYS 466 HD3 0.02 0.03 -0.04 -0.04 1.68 1.64 3k54A1 LYS 466 HE2 0.06 0.03 -0.04 -0.04 2.99 2.99 3k54A1 LYS 466 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 3k54A1 GLN 467 H -0.09 0.27 -0.69 -0.55 8.47 7.41 3k54A1 GLN 467 HA -0.07 0.09 0.69 -0.75 4.36 4.32 3k54A1 GLN 467 HB2 -0.08 0.09 -0.15 -0.04 2.15 1.97 3k54A1 GLN 467 HB3 -0.13 -0.11 -0.33 -0.04 2.02 1.41 3k54A1 GLN 467 HG2 -0.14 -0.03 -0.15 -0.04 2.40 2.04 3k54A1 GLN 467 HG3 -0.11 -0.03 -0.06 -0.04 2.39 2.15 3k54A1 GLN 467 HE21 -0.96 -0.00 -0.13 -0.04 6.97 5.83 3k54A1 GLN 467 HE22 -0.35 0.03 -0.38 -0.04 7.69 6.95 3k54A1 ARG 468 H -0.08 0.05 0.06 -0.55 8.46 7.94 3k54A1 ARG 468 HA -0.05 -0.03 0.23 -0.75 4.34 3.74 3k54A1 ARG 468 HB2 -0.04 0.16 0.22 -0.04 1.90 2.20 3k54A1 ARG 468 HB3 -0.03 -0.04 0.10 -0.04 1.80 1.79 3k54A1 ARG 468 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.63 3k54A1 ARG 468 HG3 -0.06 -0.09 0.10 -0.04 1.67 1.58 3k54A1 ARG 468 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.08 3k54A1 ARG 468 HD3 -0.15 -0.02 -0.10 -0.04 3.22 2.91 3k54A1 PRO 469 HA -0.02 -0.00 0.85 -0.51 4.44 4.75 3k54A1 PRO 469 HB2 0.17 -0.00 0.06 -0.04 2.28 2.46 3k54A1 PRO 469 HB3 0.06 0.28 0.20 -0.04 2.02 2.52 3k54A1 PRO 469 HG2 0.06 -0.00 0.07 -0.04 2.03 2.11 3k54A1 PRO 469 HG3 0.02 -0.00 0.08 -0.04 2.03 2.09 3k54A1 PRO 469 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 3k54A1 PRO 469 HD3 -0.01 0.03 0.09 -0.04 3.65 3.72 3k54A1 ILE 470 H -0.07 0.03 0.13 -0.55 8.25 7.78 3k54A1 ILE 470 HA -0.16 0.30 0.56 -0.75 4.18 4.12 3k54A1 ILE 470 HB -0.25 -0.11 0.03 -0.04 1.89 1.52 3k54A1 ILE 470 HG12 -0.53 -0.04 0.04 -0.04 1.49 0.92 3k54A1 ILE 470 HG13 -0.22 0.16 0.10 -0.04 1.21 1.20 3k54A1 ILE 470 HG23 -0.84 0.02 -0.02 -0.04 0.93 0.05 3k54A1 ILE 470 HD13 -0.12 -0.03 -0.00 -0.04 0.88 0.69 3k54A1 PHE 471 H 0.02 0.36 0.37 -0.55 8.34 8.54 3k54A1 PHE 471 HA -0.03 0.36 0.88 -0.75 4.62 5.08 3k54A1 PHE 471 HB2 -0.03 -0.14 0.13 -0.04 3.15 3.08 3k54A1 PHE 471 HB3 -0.03 -0.01 -0.11 -0.04 3.06 2.87 3k54A1 PHE 471 HD2 0.02 0.10 -0.37 -0.04 7.28 6.99 3k54A1 PHE 471 HE2 0.21 -0.01 -0.09 -0.04 7.38 7.45 3k54A1 PHE 471 HZ 0.08 -0.04 -0.08 -0.04 7.32 7.24 3k54A1 ILE 472 H 0.04 0.68 0.33 -0.55 8.25 8.75 3k54A1 ILE 472 HA 0.02 0.19 0.83 -0.75 4.18 4.48 3k54A1 ILE 472 HB -0.02 -0.05 0.10 -0.04 1.89 1.88 3k54A1 ILE 472 HG12 0.16 -0.07 -0.00 -0.04 1.49 1.53 3k54A1 ILE 472 HG13 0.15 0.04 -0.29 -0.04 1.21 1.07 3k54A1 ILE 472 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.77 3k54A1 ILE 472 HD13 0.10 0.04 -0.07 -0.04 0.88 0.91 3k54A1 ILE 473 H -0.08 0.69 0.33 -0.55 8.25 8.63 3k54A1 ILE 473 HA -0.14 0.34 1.07 -0.75 4.18 4.70 3k54A1 ILE 473 HB -0.24 -0.01 0.00 -0.04 1.89 1.61 3k54A1 ILE 473 HG12 -0.16 0.01 -0.23 -0.04 1.49 1.07 3k54A1 ILE 473 HG13 -0.10 0.02 -0.38 -0.04 1.21 0.71 3k54A1 ILE 473 HG23 -0.25 0.01 -0.15 -0.04 0.93 0.50 3k54A1 ILE 473 HD13 0.02 -0.01 -0.41 -0.04 0.88 0.44 3k54A1 THR 474 H -0.17 0.58 0.35 -0.55 8.28 8.50 3k54A1 THR 474 HA -0.37 0.10 1.14 -0.75 4.39 4.50 3k54A1 THR 474 HB -0.20 0.04 0.00 -0.04 4.32 4.11 3k54A1 THR 474 HG23 -0.14 -0.02 -0.26 -0.04 1.22 0.75 3k54A1 GLU 475 H -0.55 0.47 0.23 -0.55 8.60 8.21 3k54A1 GLU 475 HA -0.41 0.14 0.61 -0.75 4.29 3.88 3k54A1 GLU 475 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 3k54A1 GLU 475 HB3 -0.32 0.08 0.18 -0.04 1.99 1.89 3k54A1 GLU 475 HG2 -0.13 -0.10 0.09 -0.04 2.34 2.16 3k54A1 GLU 475 HG3 -0.07 0.01 -0.36 -0.04 2.34 1.88 3k54A1 TYR 476 H 0.18 0.28 0.12 -0.55 8.29 8.31 3k54A1 TYR 476 HA -0.01 0.11 0.60 -0.75 4.56 4.50 3k54A1 TYR 476 HB2 0.13 -0.02 -0.50 -0.04 3.06 2.62 3k54A1 TYR 476 HB3 0.14 -0.01 -0.11 -0.04 2.98 2.96 3k54A1 TYR 476 HD2 0.06 -0.02 -0.14 -0.04 7.15 7.00 3k54A1 TYR 476 HE2 -0.10 0.00 -0.10 -0.04 6.85 6.61 3k54A1 MET 477 H -0.45 0.22 -0.01 -0.55 8.47 7.68 3k54A1 MET 477 HA -0.26 0.05 0.78 -0.75 4.52 4.34 3k54A1 MET 477 HB2 -0.21 -0.01 0.06 -0.04 2.15 1.95 3k54A1 MET 477 HB3 -0.19 0.05 -0.30 -0.04 2.03 1.55 3k54A1 MET 477 HG2 -0.11 0.08 -0.36 -0.04 2.63 2.20 3k54A1 MET 477 HG3 -0.08 -0.00 -0.22 -0.04 2.56 2.21 3k54A1 MET 477 HE3 -0.08 -0.02 -0.40 -0.04 2.10 1.56 3k54A1 ALA 478 H -0.31 0.03 0.09 -0.55 8.40 7.66 3k54A1 ALA 478 HA -0.59 0.06 0.06 -0.75 4.34 3.12 3k54A1 ALA 478 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 3k54A1 ASN 479 H -0.22 0.41 -0.22 -0.55 8.53 7.95 3k54A1 ASN 479 HA -0.03 0.13 0.60 -0.75 4.76 4.71 3k54A1 ASN 479 HB2 -0.32 0.08 -0.23 -0.04 2.88 2.37 3k54A1 ASN 479 HB3 -0.44 -0.03 -0.01 -0.04 2.79 2.26 3k54A1 ASN 479 HD21 0.04 0.02 -0.07 -0.04 7.03 6.98 3k54A1 ASN 479 HD22 -0.11 0.28 -0.08 -0.04 7.74 7.78 3k54A1 GLY 480 H -0.18 0.36 -0.15 -0.55 8.43 7.92 3k54A1 GLY 480 HA2 -0.06 0.01 0.27 -0.51 4.01 3.72 3k54A1 GLY 480 HA3 0.00 0.08 0.23 -0.51 4.01 3.82 3k54A1 CYS 481 H 0.05 0.08 0.17 -0.55 8.50 8.25 3k54A1 CYS 481 HA 0.01 0.21 0.71 -0.75 4.58 4.75 3k54A1 CYS 481 HB2 0.04 0.10 0.17 -0.04 2.97 3.24 3k54A1 CYS 481 HB3 0.06 0.05 0.15 -0.04 2.97 3.19 3k54A1 LEU 482 H 0.01 0.70 0.20 -0.55 8.37 8.74 3k54A1 LEU 482 HA 0.06 0.07 0.23 -0.75 4.35 3.96 3k54A1 LEU 482 HB2 -0.01 -0.01 -0.13 -0.04 1.64 1.46 3k54A1 LEU 482 HB3 0.03 0.22 0.14 -0.04 1.64 1.99 3k54A1 LEU 482 HG 0.04 -0.03 -0.28 -0.04 1.64 1.33 3k54A1 LEU 482 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 3k54A1 LEU 482 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 3k54A1 LEU 483 H 0.06 0.21 -0.30 -0.55 8.37 7.80 3k54A1 LEU 483 HA 0.09 0.08 0.27 -0.75 4.35 4.03 3k54A1 LEU 483 HB2 0.07 -0.11 -0.21 -0.04 1.64 1.35 3k54A1 LEU 483 HB3 0.07 -0.00 -0.05 -0.04 1.64 1.62 3k54A1 LEU 483 HG 0.10 0.07 -0.15 -0.04 1.64 1.62 3k54A1 LEU 483 HD13 0.15 0.03 -0.03 -0.04 0.93 1.03 3k54A1 LEU 483 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 3k54A1 ASN 484 H 0.10 0.10 -0.26 -0.55 8.53 7.92 3k54A1 ASN 484 HA 0.10 0.08 0.40 -0.75 4.76 4.59 3k54A1 ASN 484 HB2 0.11 0.08 0.11 -0.04 2.88 3.13 3k54A1 ASN 484 HB3 0.11 0.03 -0.01 -0.04 2.79 2.89 3k54A1 ASN 484 HD21 0.08 -0.00 0.01 -0.04 7.03 7.07 3k54A1 ASN 484 HD22 0.08 0.00 0.03 -0.04 7.74 7.82 3k54A1 TYR 485 H 0.24 0.33 -0.33 -0.55 8.29 7.97 3k54A1 TYR 485 HA 0.20 0.03 0.34 -0.75 4.56 4.37 3k54A1 TYR 485 HB2 0.04 0.16 -0.06 -0.04 3.06 3.17 3k54A1 TYR 485 HB3 0.03 0.05 0.05 -0.04 2.98 3.07 3k54A1 TYR 485 HD2 -0.03 0.02 -0.08 -0.04 7.15 7.02 3k54A1 TYR 485 HE2 -0.18 -0.01 -0.07 -0.04 6.85 6.55 3k54A1 LEU 486 H 0.17 0.50 -0.20 -0.55 8.37 8.30 3k54A1 LEU 486 HA 0.10 0.02 0.38 -0.75 4.35 4.10 3k54A1 LEU 486 HB2 0.06 0.13 0.00 -0.04 1.64 1.80 3k54A1 LEU 486 HB3 0.01 -0.04 -0.45 -0.04 1.64 1.13 3k54A1 LEU 486 HG -0.11 -0.00 -0.01 -0.04 1.64 1.47 3k54A1 LEU 486 HD13 -0.34 -0.02 -0.01 -0.04 0.93 0.52 3k54A1 LEU 486 HD23 0.00 -0.03 -0.24 -0.04 0.89 0.58 3k54A1 ARG 487 H 0.11 0.27 -0.34 -0.55 8.46 7.95 3k54A1 ARG 487 HA 0.06 0.19 0.58 -0.75 4.34 4.41 3k54A1 ARG 487 HB2 0.07 0.00 0.05 -0.04 1.90 1.99 3k54A1 ARG 487 HB3 0.05 -0.11 0.11 -0.04 1.80 1.81 3k54A1 ARG 487 HG2 0.06 0.11 0.04 -0.04 1.67 1.84 3k54A1 ARG 487 HG3 0.08 0.09 0.02 -0.04 1.67 1.82 3k54A1 ARG 487 HD2 0.08 -0.10 -0.11 -0.04 3.22 3.05 3k54A1 ARG 487 HD3 0.07 -0.09 -0.01 -0.04 3.22 3.14 3k54A1 GLU 488 H 0.13 0.33 -0.48 -0.55 8.60 8.04 3k54A1 GLU 488 HA -0.04 -0.00 0.79 -0.75 4.29 4.29 3k54A1 GLU 488 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 3k54A1 GLU 488 HB3 0.09 0.18 0.21 -0.04 1.99 2.44 3k54A1 GLU 488 HG2 -0.25 0.03 0.01 -0.04 2.34 2.08 3k54A1 GLU 488 HG3 -0.66 -0.16 -0.10 -0.04 2.34 1.38 3k54A1 MET 489 H -0.07 0.23 0.16 -0.55 8.47 8.25 3k54A1 MET 489 HA -0.08 0.13 0.28 -0.75 4.52 4.09 3k54A1 MET 489 HB2 -0.06 -0.03 0.12 -0.04 2.15 2.14 3k54A1 MET 489 HB3 -0.06 -0.02 0.09 -0.04 2.03 2.00 3k54A1 MET 489 HG2 -0.01 0.12 0.09 -0.04 2.63 2.78 3k54A1 MET 489 HG3 -0.02 -0.04 0.05 -0.04 2.56 2.51 3k54A1 MET 489 HE3 0.00 -0.02 0.02 -0.04 2.10 2.06 3k54A1 ARG 490 H -0.23 0.06 -0.28 -0.55 8.46 7.46 3k54A1 ARG 490 HA -0.17 0.04 0.31 -0.75 4.34 3.77 3k54A1 ARG 490 HB2 -0.18 0.00 0.06 -0.04 1.90 1.75 3k54A1 ARG 490 HB3 -0.21 -0.05 0.05 -0.04 1.80 1.55 3k54A1 ARG 490 HG2 -0.78 -0.01 -0.12 -0.04 1.67 0.72 3k54A1 ARG 490 HG3 -0.48 0.08 -0.60 -0.04 1.67 0.63 3k54A1 ARG 490 HD2 -0.19 0.02 -0.09 -0.04 3.22 2.91 3k54A1 ARG 490 HD3 -0.14 -0.02 -0.06 -0.04 3.22 2.96 3k54A1 HIS 491 H -0.49 0.43 -0.42 -0.55 8.41 7.38 3k54A1 HIS 491 HA -0.38 0.04 0.34 -0.75 4.63 3.87 3k54A1 HIS 491 HB2 -1.42 0.12 0.05 -0.04 3.26 1.97 3k54A1 HIS 491 HB3 -1.58 -0.09 -0.01 -0.04 3.20 1.48 3k54A1 HIS 491 HD2 -0.20 -0.01 -0.06 -0.04 6.97 6.65 3k54A1 HIS 491 HE1 0.01 -0.03 0.05 -0.04 7.75 7.74 3k54A1 ARG 492 H -0.30 0.32 -0.17 -0.55 8.46 7.76 3k54A1 ARG 492 HA -0.12 0.00 0.31 -0.75 4.34 3.79 3k54A1 ARG 492 HB2 -0.11 0.08 -0.20 -0.04 1.90 1.62 3k54A1 ARG 492 HB3 -0.07 -0.08 0.10 -0.04 1.80 1.71 3k54A1 ARG 492 HG2 -0.09 0.03 0.05 -0.04 1.67 1.62 3k54A1 ARG 492 HG3 -0.13 0.00 -0.17 -0.04 1.67 1.33 3k54A1 ARG 492 HD2 -0.05 -0.05 -0.00 -0.04 3.22 3.07 3k54A1 ARG 492 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.06 3k54A1 PHE 493 H -0.19 0.05 -0.11 -0.55 8.34 7.54 3k54A1 PHE 493 HA -0.03 0.06 0.28 -0.75 4.62 4.17 3k54A1 PHE 493 HB2 -0.08 -0.01 -0.02 -0.04 3.15 2.99 3k54A1 PHE 493 HB3 -0.08 -0.02 -0.05 -0.04 3.06 2.87 3k54A1 PHE 493 HD2 -0.09 -0.02 -0.02 -0.04 7.28 7.11 3k54A1 PHE 493 HE2 -0.29 0.09 -0.00 -0.04 7.38 7.14 3k54A1 PHE 493 HZ -1.30 0.08 -0.13 -0.04 7.32 5.93 3k54A1 GLN 494 H 0.12 0.09 0.23 -0.55 8.47 8.36 3k54A1 GLN 494 HA 0.05 0.21 0.78 -0.75 4.36 4.65 3k54A1 GLN 494 HB2 0.06 -0.15 0.13 -0.04 2.15 2.14 3k54A1 GLN 494 HB3 0.04 -0.08 0.16 -0.04 2.02 2.10 3k54A1 GLN 494 HG2 0.03 0.09 0.09 -0.04 2.40 2.56 3k54A1 GLN 494 HG3 0.04 0.11 0.13 -0.04 2.39 2.63 3k54A1 GLN 494 HE21 0.02 0.03 0.05 -0.04 6.97 7.03 3k54A1 GLN 494 HE22 0.03 -0.03 0.08 -0.04 7.69 7.72 3k54A1 THR 495 H 0.05 0.22 0.19 -0.55 8.28 8.18 3k54A1 THR 495 HA 0.00 0.12 0.28 -0.75 4.39 4.04 3k54A1 THR 495 HB 0.18 0.00 0.12 -0.04 4.32 4.58 3k54A1 THR 495 HG23 0.09 0.05 0.11 -0.04 1.22 1.43 3k54A1 GLN 496 H 0.04 0.10 -0.13 -0.55 8.47 7.94 3k54A1 GLN 496 HA 0.05 0.08 0.49 -0.75 4.36 4.23 3k54A1 GLN 496 HB2 0.04 0.02 0.11 -0.04 2.15 2.27 3k54A1 GLN 496 HB3 0.04 0.01 0.03 -0.04 2.02 2.06 3k54A1 GLN 496 HG2 0.03 0.07 0.02 -0.04 2.40 2.47 3k54A1 GLN 496 HG3 0.03 0.01 -0.07 -0.04 2.39 2.31 3k54A1 GLN 496 HE21 0.04 0.01 0.08 -0.04 6.97 7.06 3k54A1 GLN 496 HE22 0.03 0.03 0.06 -0.04 7.69 7.77 3k54A1 GLN 497 H 0.04 0.13 -0.25 -0.55 8.47 7.84 3k54A1 GLN 497 HA 0.02 0.07 0.56 -0.75 4.36 4.25 3k54A1 GLN 497 HB2 0.11 0.12 0.12 -0.04 2.15 2.47 3k54A1 GLN 497 HB3 0.09 0.04 0.03 -0.04 2.02 2.14 3k54A1 GLN 497 HG2 0.09 0.05 0.05 -0.04 2.40 2.54 3k54A1 GLN 497 HG3 0.07 -0.11 0.08 -0.04 2.39 2.39 3k54A1 GLN 497 HE21 0.14 0.11 0.00 -0.04 6.97 7.18 3k54A1 GLN 497 HE22 0.17 0.01 0.01 -0.04 7.69 7.84 3k54A1 LEU 498 H -0.10 0.35 -0.18 -0.55 8.37 7.88 3k54A1 LEU 498 HA -0.33 0.06 0.36 -0.75 4.35 3.68 3k54A1 LEU 498 HB2 -0.51 0.08 0.09 -0.04 1.64 1.26 3k54A1 LEU 498 HB3 -0.94 -0.04 -0.10 -0.04 1.64 0.52 3k54A1 LEU 498 HG -0.19 0.08 -0.09 -0.04 1.64 1.40 3k54A1 LEU 498 HD13 -0.29 0.00 -0.10 -0.04 0.93 0.50 3k54A1 LEU 498 HD23 -0.51 0.02 -0.08 -0.04 0.89 0.28 3k54A1 LEU 499 H -0.01 0.54 -0.10 -0.55 8.37 8.26 3k54A1 LEU 499 HA 0.16 0.00 0.45 -0.75 4.35 4.21 3k54A1 LEU 499 HB2 0.16 0.04 0.12 -0.04 1.64 1.92 3k54A1 LEU 499 HB3 0.07 0.09 0.07 -0.04 1.64 1.83 3k54A1 LEU 499 HG 0.09 -0.01 -0.10 -0.04 1.64 1.57 3k54A1 LEU 499 HD13 0.16 -0.02 0.07 -0.04 0.93 1.09 3k54A1 LEU 499 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 3k54A1 GLU 500 H 0.01 0.53 -0.21 -0.55 8.60 8.39 3k54A1 GLU 500 HA 0.04 -0.02 0.55 -0.75 4.29 4.10 3k54A1 GLU 500 HB2 0.03 0.01 0.12 -0.04 2.09 2.20 3k54A1 GLU 500 HB3 0.01 0.15 0.20 -0.04 1.99 2.31 3k54A1 GLU 500 HG2 0.02 0.05 -0.03 -0.04 2.34 2.33 3k54A1 GLU 500 HG3 0.02 -0.08 -0.16 -0.04 2.34 2.08 3k54A1 MET 501 H -0.04 0.58 -0.11 -0.55 8.47 8.35 3k54A1 MET 501 HA -0.01 -0.03 0.57 -0.75 4.52 4.30 3k54A1 MET 501 HB2 -0.12 0.18 0.14 -0.04 2.15 2.31 3k54A1 MET 501 HB3 -0.06 -0.09 -0.01 -0.04 2.03 1.83 3k54A1 MET 501 HG2 -0.05 -0.01 0.04 -0.04 2.63 2.57 3k54A1 MET 501 HG3 -0.11 0.32 0.10 -0.04 2.56 2.83 3k54A1 MET 501 HE3 -0.79 0.00 -0.15 -0.04 2.10 1.12 3k54A1 CYS 502 H 0.02 0.51 -0.13 -0.55 8.50 8.35 3k54A1 CYS 502 HA 0.12 0.00 0.47 -0.75 4.58 4.42 3k54A1 CYS 502 HB2 0.16 0.14 0.12 -0.04 2.97 3.34 3k54A1 CYS 502 HB3 0.21 -0.06 0.02 -0.04 2.97 3.10 3k54A1 LYS 503 H 0.09 0.49 -0.21 -0.55 8.42 8.23 3k54A1 LYS 503 HA 0.11 -0.02 0.32 -0.75 4.32 3.98 3k54A1 LYS 503 HB2 0.07 0.04 0.08 -0.04 1.87 2.02 3k54A1 LYS 503 HB3 0.05 0.12 0.20 -0.04 1.79 2.12 3k54A1 LYS 503 HG2 0.04 -0.03 -0.17 -0.04 1.46 1.26 3k54A1 LYS 503 HG3 0.05 -0.05 0.02 -0.04 1.46 1.44 3k54A1 LYS 503 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 3k54A1 LYS 503 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 3k54A1 LYS 503 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3k54A1 LYS 503 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 3k54A1 ASP 504 H 0.05 0.65 -0.05 -0.55 8.40 8.51 3k54A1 ASP 504 HA 0.03 -0.04 0.40 -0.75 4.63 4.27 3k54A1 ASP 504 HB2 0.03 0.14 0.26 -0.04 2.71 3.09 3k54A1 ASP 504 HB3 0.02 0.32 0.14 -0.04 2.70 3.14 3k54A1 VAL 505 H 0.09 0.53 -0.17 -0.55 8.24 8.15 3k54A1 VAL 505 HA 0.03 0.01 0.35 -0.75 4.13 3.76 3k54A1 VAL 505 HB 0.31 0.12 0.11 -0.04 2.12 2.62 3k54A1 VAL 505 HG13 0.24 -0.03 -0.12 -0.04 0.97 1.02 3k54A1 VAL 505 HG23 0.06 0.03 -0.07 -0.04 0.95 0.93 3k54A1 CYS 506 H 0.16 0.69 -0.19 -0.55 8.50 8.61 3k54A1 CYS 506 HA -0.42 -0.05 0.27 -0.75 4.58 3.62 3k54A1 CYS 506 HB2 0.07 0.15 0.06 -0.04 2.97 3.20 3k54A1 CYS 506 HB3 0.01 0.07 0.12 -0.04 2.97 3.12 3k54A1 GLU 507 H -0.03 0.75 -0.05 -0.55 8.60 8.72 3k54A1 GLU 507 HA -0.07 -0.05 0.52 -0.75 4.29 3.94 3k54A1 GLU 507 HB2 0.01 0.23 0.20 -0.04 2.09 2.49 3k54A1 GLU 507 HB3 0.05 -0.09 0.00 -0.04 1.99 1.91 3k54A1 GLU 507 HG2 0.04 -0.07 0.04 -0.04 2.34 2.31 3k54A1 GLU 507 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 3k54A1 ALA 508 H -0.14 0.61 -0.07 -0.55 8.40 8.26 3k54A1 ALA 508 HA -0.47 -0.06 0.47 -0.75 4.34 3.53 3k54A1 ALA 508 HB3 -0.13 0.07 0.07 -0.04 1.41 1.38 3k54A1 MET 509 H -0.32 0.68 -0.09 -0.55 8.47 8.19 3k54A1 MET 509 HA -0.38 0.03 0.62 -0.75 4.52 4.03 3k54A1 MET 509 HB2 -1.24 0.10 0.12 -0.04 2.15 1.08 3k54A1 MET 509 HB3 -2.27 -0.10 0.04 -0.04 2.03 -0.34 3k54A1 MET 509 HG2 -0.28 0.25 0.01 -0.04 2.63 2.56 3k54A1 MET 509 HG3 -0.42 -0.03 -0.03 -0.04 2.56 2.04 3k54A1 MET 509 HE3 -0.05 -0.02 0.05 -0.04 2.10 2.03 3k54A1 GLU 510 H -0.26 0.76 -0.03 -0.55 8.60 8.51 3k54A1 GLU 510 HA 0.02 -0.11 0.51 -0.75 4.29 3.95 3k54A1 GLU 510 HB2 -0.01 0.10 0.01 -0.04 2.09 2.15 3k54A1 GLU 510 HB3 -0.04 0.12 0.11 -0.04 1.99 2.14 3k54A1 GLU 510 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 3k54A1 GLU 510 HG3 0.06 -0.16 -0.24 -0.04 2.34 1.95 3k54A1 TYR 511 H -0.10 0.54 -0.15 -0.55 8.29 8.03 3k54A1 TYR 511 HA -0.07 0.02 0.48 -0.75 4.56 4.24 3k54A1 TYR 511 HB2 -0.44 -0.02 0.14 -0.04 3.06 2.70 3k54A1 TYR 511 HB3 -0.42 0.19 0.18 -0.04 2.98 2.89 3k54A1 TYR 511 HD2 -0.07 0.01 -0.06 -0.04 7.15 6.99 3k54A1 TYR 511 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 3k54A1 LEU 512 H -0.10 0.52 -0.11 -0.55 8.37 8.14 3k54A1 LEU 512 HA -0.29 0.06 0.37 -0.75 4.35 3.74 3k54A1 LEU 512 HB2 -0.06 -0.01 0.17 -0.04 1.64 1.70 3k54A1 LEU 512 HB3 0.15 0.10 0.01 -0.04 1.64 1.85 3k54A1 LEU 512 HG -0.09 0.24 0.07 -0.04 1.64 1.82 3k54A1 LEU 512 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 3k54A1 LEU 512 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.43 3k54A1 GLU 513 H -0.08 0.66 -0.11 -0.55 8.60 8.52 3k54A1 GLU 513 HA 0.06 -0.01 0.53 -0.75 4.29 4.12 3k54A1 GLU 513 HB2 0.24 -0.02 0.18 -0.04 2.09 2.45 3k54A1 GLU 513 HB3 0.07 0.11 0.25 -0.04 1.99 2.38 3k54A1 GLU 513 HG2 0.06 0.08 -0.18 -0.04 2.34 2.27 3k54A1 GLU 513 HG3 0.11 -0.03 0.08 -0.04 2.34 2.46 3k54A1 SER 514 H -0.08 0.61 -0.15 -0.55 8.46 8.30 3k54A1 SER 514 HA -0.03 -0.04 0.47 -0.75 4.49 4.14 3k54A1 SER 514 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.93 3k54A1 SER 514 HB3 -0.03 0.00 0.17 -0.04 3.93 4.03 3k54A1 LYS 515 H -0.21 0.31 -0.46 -0.55 8.42 7.50 3k54A1 LYS 515 HA -0.10 0.14 0.84 -0.75 4.32 4.45 3k54A1 LYS 515 HB2 -0.25 0.03 0.14 -0.04 1.87 1.75 3k54A1 LYS 515 HB3 -0.13 -0.03 0.17 -0.04 1.79 1.76 3k54A1 LYS 515 HG2 -0.82 0.12 -0.00 -0.04 1.46 0.72 3k54A1 LYS 515 HG3 -0.51 -0.04 0.02 -0.04 1.46 0.89 3k54A1 LYS 515 HD2 -0.10 0.00 0.05 -0.04 1.69 1.60 3k54A1 LYS 515 HD3 -0.15 0.08 -0.11 -0.04 1.68 1.46 3k54A1 LYS 515 HE2 -0.09 -0.04 -0.04 -0.04 2.99 2.78 3k54A1 LYS 515 HE3 -0.18 -0.02 0.01 -0.04 2.99 2.76 3k54A1 GLN 516 H -0.02 0.45 -0.39 -0.55 8.47 7.97 3k54A1 GLN 516 HA 0.03 -0.02 0.33 -0.75 4.36 3.95 3k54A1 GLN 516 HB2 0.02 0.11 -0.15 -0.04 2.15 2.09 3k54A1 GLN 516 HB3 0.02 -0.09 0.23 -0.04 2.02 2.14 3k54A1 GLN 516 HG2 0.02 -0.07 0.08 -0.04 2.40 2.38 3k54A1 GLN 516 HG3 0.01 0.10 -0.03 -0.04 2.39 2.42 3k54A1 GLN 516 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 3k54A1 GLN 516 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 3k54A1 PHE 517 H 0.13 0.55 -0.17 -0.55 8.34 8.29 3k54A1 PHE 517 HA -0.01 0.13 0.74 -0.75 4.62 4.72 3k54A1 PHE 517 HB2 -0.06 0.12 -0.10 -0.04 3.15 3.08 3k54A1 PHE 517 HB3 -0.08 -0.05 0.02 -0.04 3.06 2.91 3k54A1 PHE 517 HD2 -0.02 -0.06 -0.23 -0.04 7.28 6.93 3k54A1 PHE 517 HE2 -0.01 -0.07 -0.08 -0.04 7.38 7.19 3k54A1 PHE 517 HZ 0.03 0.29 0.07 -0.04 7.32 7.66 3k54A1 LEU 518 H -0.54 0.25 0.09 -0.55 8.37 7.63 3k54A1 LEU 518 HA -0.00 0.08 0.67 -0.75 4.35 4.34 3k54A1 LEU 518 HB2 -0.17 0.08 0.06 -0.04 1.64 1.57 3k54A1 LEU 518 HB3 -0.10 0.01 -0.18 -0.04 1.64 1.33 3k54A1 LEU 518 HG 0.02 0.02 -0.22 -0.04 1.64 1.42 3k54A1 LEU 518 HD13 0.10 -0.02 -0.16 -0.04 0.93 0.81 3k54A1 LEU 518 HD23 0.12 0.01 -0.26 -0.04 0.89 0.71 3k54A1 HIS 519 H 0.17 0.09 0.15 -0.55 8.41 8.28 3k54A1 HIS 519 HA 0.14 0.20 0.39 -0.75 4.63 4.60 3k54A1 HIS 519 HB2 0.12 0.06 0.08 -0.04 3.26 3.49 3k54A1 HIS 519 HB3 0.10 -0.12 0.12 -0.04 3.20 3.25 3k54A1 HIS 519 HD2 0.14 -0.01 -0.07 -0.04 6.97 6.98 3k54A1 HIS 519 HE1 0.03 0.19 -0.25 -0.04 7.75 7.69 3k54A1 ARG 520 H 0.20 -0.02 -0.04 -0.55 8.46 8.04 3k54A1 ARG 520 HA 0.16 -0.04 0.28 -0.75 4.34 3.98 3k54A1 ARG 520 HB2 -0.09 0.29 -0.08 -0.04 1.90 1.98 3k54A1 ARG 520 HB3 -0.11 -0.00 0.08 -0.04 1.80 1.72 3k54A1 ARG 520 HG2 -0.09 -0.09 -0.09 -0.04 1.67 1.36 3k54A1 ARG 520 HG3 -0.10 -0.06 -0.47 -0.04 1.67 0.99 3k54A1 ARG 520 HD2 -0.24 0.11 -0.11 -0.04 3.22 2.93 3k54A1 ARG 520 HD3 -0.40 0.01 -0.06 -0.04 3.22 2.73 3k54A1 ASP 521 H 0.95 0.12 -0.59 -0.55 8.40 8.34 3k54A1 ASP 521 HA 0.02 0.22 0.68 -0.75 4.63 4.80 3k54A1 ASP 521 HB2 0.02 0.06 -0.16 -0.04 2.71 2.59 3k54A1 ASP 521 HB3 0.15 0.06 0.06 -0.04 2.70 2.93 3k54A1 LEU 522 H -0.00 0.08 -0.11 -0.55 8.37 7.79 3k54A1 LEU 522 HA -0.46 0.10 0.35 -0.75 4.35 3.58 3k54A1 LEU 522 HB2 -0.22 -0.08 0.05 -0.04 1.64 1.34 3k54A1 LEU 522 HB3 0.09 0.02 0.04 -0.04 1.64 1.76 3k54A1 LEU 522 HG 0.07 0.03 -0.31 -0.04 1.64 1.40 3k54A1 LEU 522 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.73 3k54A1 LEU 522 HD23 0.29 -0.00 -0.09 -0.04 0.89 1.04 3k54A1 ALA 523 H -0.13 0.36 0.19 -0.55 8.40 8.27 3k54A1 ALA 523 HA 0.01 0.12 0.37 -0.75 4.34 4.09 3k54A1 ALA 523 HB3 -1.04 0.06 -0.09 -0.04 1.41 0.31 3k54A1 ALA 524 H 0.17 0.26 0.10 -0.55 8.40 8.38 3k54A1 ALA 524 HA 0.04 0.10 0.34 -0.75 4.34 4.08 3k54A1 ALA 524 HB3 0.12 0.04 0.00 -0.04 1.41 1.53 3k54A1 ARG 525 H -0.10 0.13 -0.34 -0.55 8.46 7.59 3k54A1 ARG 525 HA 0.00 -0.05 0.26 -0.75 4.34 3.80 3k54A1 ARG 525 HB2 -0.06 0.05 0.06 -0.04 1.90 1.90 3k54A1 ARG 525 HB3 -0.05 -0.00 0.04 -0.04 1.80 1.74 3k54A1 ARG 525 HG2 -0.35 -0.11 -0.08 -0.04 1.67 1.10 3k54A1 ARG 525 HG3 -0.19 0.11 -0.23 -0.04 1.67 1.32 3k54A1 ARG 525 HD2 -0.15 0.03 -0.08 -0.04 3.22 2.98 3k54A1 ARG 525 HD3 -0.20 -0.01 -0.05 -0.04 3.22 2.92 3k54A1 ASN 526 H -0.07 0.39 -0.56 -0.55 8.53 7.75 3k54A1 ASN 526 HA 0.01 0.18 0.79 -0.75 4.76 4.98 3k54A1 ASN 526 HB2 -0.05 0.02 0.09 -0.04 2.88 2.91 3k54A1 ASN 526 HB3 0.10 0.05 0.07 -0.04 2.79 2.97 3k54A1 ASN 526 HD21 -0.11 -0.06 -0.07 -0.04 7.03 6.75 3k54A1 ASN 526 HD22 -0.09 0.56 0.07 -0.04 7.74 8.24 3k54A1 CYS 527 H 0.01 0.36 -0.13 -0.55 8.50 8.20 3k54A1 CYS 527 HA 0.04 0.19 0.97 -0.75 4.58 5.02 3k54A1 CYS 527 HB2 0.01 -0.04 0.08 -0.04 2.97 2.99 3k54A1 CYS 527 HB3 0.01 0.06 0.01 -0.04 2.97 3.00 3k54A1 LEU 528 H -0.01 0.64 0.29 -0.55 8.37 8.75 3k54A1 LEU 528 HA -0.05 0.20 0.89 -0.75 4.35 4.64 3k54A1 LEU 528 HB2 -0.04 -0.03 -0.09 -0.04 1.64 1.44 3k54A1 LEU 528 HB3 -0.09 -0.00 -0.04 -0.04 1.64 1.47 3k54A1 LEU 528 HG 0.01 -0.04 -0.44 -0.04 1.64 1.12 3k54A1 LEU 528 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.73 3k54A1 LEU 528 HD23 0.00 0.00 -0.22 -0.04 0.89 0.64 3k54A1 VAL 529 H -0.16 0.53 0.08 -0.55 8.24 8.14 3k54A1 VAL 529 HA -0.18 0.31 0.92 -0.75 4.13 4.42 3k54A1 VAL 529 HB -0.53 0.01 -0.18 -0.04 2.12 1.37 3k54A1 VAL 529 HG13 -0.68 0.05 -0.31 -0.04 0.97 -0.01 3k54A1 VAL 529 HG23 -0.29 0.00 -0.38 -0.04 0.95 0.24 3k54A1 ASN 530 H -0.13 0.53 0.16 -0.55 8.53 8.55 3k54A1 ASN 530 HA -0.17 -0.06 0.67 -0.75 4.76 4.46 3k54A1 ASN 530 HB2 -0.05 0.00 0.25 -0.04 2.88 3.04 3k54A1 ASN 530 HB3 -0.07 0.14 0.07 -0.04 2.79 2.88 3k54A1 ASN 530 HD21 -0.01 0.04 0.00 -0.04 7.03 7.02 3k54A1 ASN 530 HD22 -0.01 0.11 0.03 -0.04 7.74 7.83 3k54A1 ASP 531 H -0.05 0.20 0.21 -0.55 8.40 8.21 3k54A1 ASP 531 HA -0.03 0.16 0.37 -0.75 4.63 4.38 3k54A1 ASP 531 HB2 0.02 0.09 0.07 -0.04 2.71 2.84 3k54A1 ASP 531 HB3 0.01 -0.00 0.13 -0.04 2.70 2.79 3k54A1 GLN 532 H -0.02 -0.01 -0.19 -0.55 8.47 7.71 3k54A1 GLN 532 HA 0.01 0.24 0.71 -0.75 4.36 4.57 3k54A1 GLN 532 HB2 -0.00 -0.08 0.01 -0.04 2.15 2.04 3k54A1 GLN 532 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 3k54A1 GLN 532 HG2 0.01 -0.07 0.01 -0.04 2.40 2.31 3k54A1 GLN 532 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 3k54A1 GLN 532 HE21 0.02 0.04 -0.05 -0.04 6.97 6.95 3k54A1 GLN 532 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 3k54A1 GLY 533 H -0.06 0.35 -0.51 -0.55 8.43 7.66 3k54A1 GLY 533 HA2 -0.11 0.08 0.15 -0.51 4.01 3.62 3k54A1 GLY 533 HA3 0.05 0.13 0.48 -0.51 4.01 4.16 3k54A1 VAL 534 H -0.05 -0.10 -0.23 -0.55 8.24 7.31 3k54A1 VAL 534 HA -0.02 0.14 0.51 -0.75 4.13 4.01 3k54A1 VAL 534 HB -0.03 -0.14 0.04 -0.04 2.12 1.95 3k54A1 VAL 534 HG13 -0.01 0.03 -0.19 -0.04 0.97 0.76 3k54A1 VAL 534 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 3k54A1 VAL 535 H -0.02 0.15 0.18 -0.55 8.24 8.00 3k54A1 VAL 535 HA -0.07 0.25 0.77 -0.75 4.13 4.32 3k54A1 VAL 535 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 3k54A1 VAL 535 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 3k54A1 VAL 535 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.82 3k54A1 LYS 536 H -0.03 0.71 0.32 -0.55 8.42 8.87 3k54A1 LYS 536 HA 0.01 0.31 0.88 -0.75 4.32 4.75 3k54A1 LYS 536 HB2 0.00 -0.10 -0.19 -0.04 1.87 1.54 3k54A1 LYS 536 HB3 0.02 -0.01 -0.57 -0.04 1.79 1.19 3k54A1 LYS 536 HG2 0.00 0.12 -0.28 -0.04 1.46 1.26 3k54A1 LYS 536 HG3 -0.02 -0.07 -0.48 -0.04 1.46 0.85 3k54A1 LYS 536 HD2 -0.01 -0.12 -0.22 -0.04 1.69 1.30 3k54A1 LYS 536 HD3 0.01 0.14 -0.38 -0.04 1.68 1.41 3k54A1 LYS 536 HE2 0.00 0.15 0.01 -0.04 2.99 3.11 3k54A1 LYS 536 HE3 -0.01 -0.17 -0.09 -0.04 2.99 2.68 3k54A1 VAL 537 H 0.01 0.63 0.31 -0.55 8.24 8.63 3k54A1 VAL 537 HA 0.08 0.08 0.77 -0.75 4.13 4.30 3k54A1 VAL 537 HB -0.03 0.01 0.19 -0.04 2.12 2.25 3k54A1 VAL 537 HG13 0.17 0.00 -0.06 -0.04 0.97 1.04 3k54A1 VAL 537 HG23 -0.01 0.00 0.03 -0.04 0.95 0.94 3k54A1 SER 538 H 0.20 0.53 0.40 -0.55 8.46 9.04 3k54A1 SER 538 HA 0.25 0.06 0.79 -0.75 4.49 4.84 3k54A1 SER 538 HB2 0.07 -0.04 -0.24 -0.04 3.95 3.70 3k54A1 SER 538 HB3 0.08 0.28 -0.20 -0.04 3.93 4.05 3k54A1 ASP 539 H -0.07 0.12 0.11 -0.55 8.40 8.01 3k54A1 ASP 539 HA -0.13 -0.00 0.33 -0.75 4.63 4.07 3k54A1 ASP 539 HB2 0.07 0.11 -0.21 -0.04 2.71 2.64 3k54A1 ASP 539 HB3 0.00 0.04 0.20 -0.04 2.70 2.90 3k54A1 PHE 540 H -0.42 0.02 -0.40 -0.55 8.34 6.99 3k54A1 PHE 540 HA -0.45 0.22 0.58 -0.75 4.62 4.22 3k54A1 PHE 540 HB2 -0.00 0.00 0.02 -0.04 3.15 3.13 3k54A1 PHE 540 HB3 -0.04 0.04 -0.12 -0.04 3.06 2.91 3k54A1 PHE 540 HD2 -0.11 -0.00 -0.35 -0.04 7.28 6.77 3k54A1 PHE 540 HE2 -0.11 0.04 -0.07 -0.04 7.38 7.19 3k54A1 PHE 540 HZ -0.09 0.18 -0.03 -0.04 7.32 7.34 3k54A1 GLY 541 H -0.40 -0.00 -0.34 -0.55 8.43 7.14 3k54A1 GLY 541 HA2 -0.10 0.19 0.34 -0.51 4.01 3.92 3k54A1 GLY 541 HA3 -0.27 -0.01 0.14 -0.51 4.01 3.37 3k54A1 PHE 559 HA 0.05 0.04 0.20 -0.75 4.62 4.16 3k54A1 PHE 559 HB2 0.04 0.01 0.03 -0.04 3.15 3.19 3k54A1 PHE 559 HB3 0.04 -0.08 0.02 -0.04 3.06 3.00 3k54A1 PHE 559 HD2 0.06 -0.06 -0.14 -0.04 7.28 7.10 3k54A1 PHE 559 HE2 0.18 -0.01 -0.14 -0.04 7.38 7.37 3k54A1 PHE 559 HZ 0.09 -0.04 -0.16 -0.04 7.32 7.17 3k54A1 PRO 560 HA 0.11 0.11 0.44 -0.51 4.44 4.59 3k54A1 PRO 560 HB2 0.13 -0.06 0.12 -0.04 2.28 2.42 3k54A1 PRO 560 HB3 -0.18 0.04 0.03 -0.04 2.02 1.87 3k54A1 PRO 560 HG2 -0.27 0.02 0.03 -0.04 2.03 1.76 3k54A1 PRO 560 HG3 -0.19 0.11 0.09 -0.04 2.03 1.99 3k54A1 PRO 560 HD2 -1.60 0.09 0.04 -0.04 3.68 2.17 3k54A1 PRO 560 HD3 -0.36 0.14 0.14 -0.04 3.65 3.53 3k54A1 VAL 561 H 0.19 0.57 0.12 -0.55 8.24 8.56 3k54A1 VAL 561 HA 0.18 0.07 0.25 -0.75 4.13 3.88 3k54A1 VAL 561 HB 0.12 -0.05 0.14 -0.04 2.12 2.29 3k54A1 VAL 561 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 3k54A1 VAL 561 HG23 0.24 0.05 -0.00 -0.04 0.95 1.20 3k54A1 ARG 562 H 0.20 0.09 -0.17 -0.55 8.46 8.02 3k54A1 ARG 562 HA -0.17 0.12 0.41 -0.75 4.34 3.95 3k54A1 ARG 562 HB2 -0.76 -0.03 -0.04 -0.04 1.90 1.03 3k54A1 ARG 562 HB3 -0.50 0.00 0.02 -0.04 1.80 1.29 3k54A1 ARG 562 HG2 -0.05 0.05 -0.08 -0.04 1.67 1.55 3k54A1 ARG 562 HG3 -0.01 -0.14 -0.02 -0.04 1.67 1.46 3k54A1 ARG 562 HD2 0.13 -0.08 -0.02 -0.04 3.22 3.21 3k54A1 ARG 562 HD3 -0.03 0.28 -0.04 -0.04 3.22 3.39 3k54A1 TRP 563 H 0.48 0.49 -0.43 -0.55 7.97 7.96 3k54A1 TRP 563 HA 0.25 0.13 0.81 -0.75 4.62 5.06 3k54A1 TRP 563 HB2 0.05 0.07 0.02 -0.04 3.23 3.32 3k54A1 TRP 563 HB3 0.15 -0.02 0.17 -0.04 3.23 3.49 3k54A1 TRP 563 HD1 0.13 0.09 0.08 -0.04 7.22 7.48 3k54A1 TRP 563 HE1 0.10 -0.13 -0.04 -0.04 10.20 10.09 3k54A1 TRP 563 HE3 0.03 0.01 -0.20 -0.04 7.59 7.39 3k54A1 TRP 563 HZ2 0.10 -0.01 -0.02 -0.04 7.44 7.47 3k54A1 TRP 563 HZ3 0.05 -0.01 -0.06 -0.04 7.13 7.06 3k54A1 TRP 563 HH2 0.07 0.02 -0.03 -0.04 7.19 7.21 3k54A1 SER 564 H 0.09 0.39 -0.20 -0.55 8.46 8.20 3k54A1 SER 564 HA -0.04 0.18 0.89 -0.75 4.49 4.77 3k54A1 SER 564 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 3k54A1 SER 564 HB3 -0.07 -0.10 -0.04 -0.04 3.93 3.69 3k54A1 PRO 565 HA -2.89 0.24 0.44 -0.51 4.44 1.73 3k54A1 PRO 565 HB2 -0.50 -0.04 0.09 -0.04 2.28 1.79 3k54A1 PRO 565 HB3 -0.54 0.14 0.15 -0.04 2.02 1.73 3k54A1 PRO 565 HG2 -0.30 -0.16 0.01 -0.04 2.03 1.54 3k54A1 PRO 565 HG3 -0.10 0.00 0.13 -0.04 2.03 2.02 3k54A1 PRO 565 HD2 -0.21 0.04 0.23 -0.04 3.68 3.69 3k54A1 PRO 565 HD3 -0.15 0.26 0.30 -0.04 3.65 4.03 3k54A1 PRO 566 HA -0.36 0.11 0.31 -0.51 4.44 3.99 3k54A1 PRO 566 HB2 -0.20 -0.00 0.06 -0.04 2.28 2.10 3k54A1 PRO 566 HB3 -0.21 0.08 0.09 -0.04 2.02 1.93 3k54A1 PRO 566 HG2 -0.12 0.08 0.14 -0.04 2.03 2.09 3k54A1 PRO 566 HG3 -0.19 0.19 0.04 -0.04 2.03 2.04 3k54A1 PRO 566 HD2 -0.71 0.13 0.21 -0.04 3.68 3.27 3k54A1 PRO 566 HD3 -1.38 0.22 0.16 -0.04 3.65 2.61 3k54A1 GLU 567 H -0.25 0.19 -0.12 -0.55 8.60 7.87 3k54A1 GLU 567 HA -0.26 0.10 0.40 -0.75 4.29 3.78 3k54A1 GLU 567 HB2 0.07 0.00 0.13 -0.04 2.09 2.26 3k54A1 GLU 567 HB3 -0.03 0.04 0.11 -0.04 1.99 2.07 3k54A1 GLU 567 HG2 -0.11 0.21 -0.09 -0.04 2.34 2.31 3k54A1 GLU 567 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 3k54A1 VAL 568 H -0.31 0.37 -0.48 -0.55 8.24 7.27 3k54A1 VAL 568 HA -0.39 -0.09 0.41 -0.75 4.13 3.31 3k54A1 VAL 568 HB -0.26 0.15 0.05 -0.04 2.12 2.02 3k54A1 VAL 568 HG13 0.02 0.02 -0.23 -0.04 0.97 0.74 3k54A1 VAL 568 HG23 -0.53 -0.01 -0.14 -0.04 0.95 0.22 3k54A1 LEU 569 H -0.24 0.45 -0.04 -0.55 8.37 7.99 3k54A1 LEU 569 HA -0.13 0.02 0.31 -0.75 4.35 3.79 3k54A1 LEU 569 HB2 -0.25 0.07 0.13 -0.04 1.64 1.55 3k54A1 LEU 569 HB3 -0.17 -0.04 0.03 -0.04 1.64 1.42 3k54A1 LEU 569 HG -0.19 0.14 -0.08 -0.04 1.64 1.47 3k54A1 LEU 569 HD13 -0.18 0.01 -0.02 -0.04 0.93 0.70 3k54A1 LEU 569 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 3k54A1 MET 570 H -0.37 0.35 -0.31 -0.55 8.47 7.59 3k54A1 MET 570 HA -0.29 0.08 0.29 -0.75 4.52 3.85 3k54A1 MET 570 HB2 -1.09 -0.01 0.04 -0.04 2.15 1.05 3k54A1 MET 570 HB3 -0.95 -0.04 -0.04 -0.04 2.03 0.96 3k54A1 MET 570 HG2 -0.30 -0.03 -0.05 -0.04 2.63 2.22 3k54A1 MET 570 HG3 -0.35 0.08 0.04 -0.04 2.56 2.29 3k54A1 MET 570 HE3 -0.39 0.01 -0.14 -0.04 2.10 1.54 3k54A1 TYR 571 H -0.27 0.22 -0.15 -0.55 8.29 7.55 3k54A1 TYR 571 HA -0.08 0.24 0.98 -0.75 4.56 4.95 3k54A1 TYR 571 HB2 -0.09 0.05 0.06 -0.04 3.06 3.03 3k54A1 TYR 571 HB3 -0.06 -0.03 0.10 -0.04 2.98 2.95 3k54A1 TYR 571 HD2 -0.07 0.06 -0.07 -0.04 7.15 7.03 3k54A1 TYR 571 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.70 3k54A1 SER 572 H -0.15 0.46 0.04 -0.55 8.46 8.26 3k54A1 SER 572 HA -0.29 0.04 0.34 -0.75 4.49 3.82 3k54A1 SER 572 HB2 0.05 0.21 0.20 -0.04 3.95 4.36 3k54A1 SER 572 HB3 0.19 -0.09 0.23 -0.04 3.93 4.22 3k54A1 LYS 573 H -0.16 0.40 -0.20 -0.55 8.42 7.91 3k54A1 LYS 573 HA 0.01 0.16 0.66 -0.75 4.32 4.39 3k54A1 LYS 573 HB2 0.03 0.07 -0.03 -0.04 1.87 1.90 3k54A1 LYS 573 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 3k54A1 LYS 573 HG2 0.02 -0.09 -0.01 -0.04 1.46 1.34 3k54A1 LYS 573 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.23 3k54A1 LYS 573 HD2 0.02 0.08 -0.01 -0.04 1.69 1.74 3k54A1 LYS 573 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 3k54A1 LYS 573 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 3k54A1 LYS 573 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.88 3k54A1 PHE 574 H 0.14 0.35 -0.02 -0.55 8.34 8.26 3k54A1 PHE 574 HA 0.05 0.00 0.63 -0.75 4.62 4.54 3k54A1 PHE 574 HB2 0.03 0.05 0.09 -0.04 3.15 3.27 3k54A1 PHE 574 HB3 0.03 -0.04 0.00 -0.04 3.06 3.01 3k54A1 PHE 574 HD2 0.05 0.04 0.01 -0.04 7.28 7.34 3k54A1 PHE 574 HE2 0.09 0.05 -0.02 -0.04 7.38 7.46 3k54A1 PHE 574 HZ 0.45 0.03 -0.06 -0.04 7.32 7.70 3k54A1 SER 575 H 0.17 0.20 0.20 -0.55 8.46 8.49 3k54A1 SER 575 HA 0.09 0.20 0.39 -0.75 4.49 4.43 3k54A1 SER 575 HB2 0.06 0.00 0.13 -0.04 3.95 4.10 3k54A1 SER 575 HB3 0.06 0.25 -0.18 -0.04 3.93 4.02 3k54A1 SER 576 H 0.07 0.28 0.14 -0.55 8.46 8.40 3k54A1 SER 576 HA 0.14 0.07 0.44 -0.75 4.49 4.38 3k54A1 SER 576 HB2 0.10 0.00 0.11 -0.04 3.95 4.12 3k54A1 SER 576 HB3 0.08 0.10 0.15 -0.04 3.93 4.22 3k54A1 LYS 577 H 0.07 0.08 -0.33 -0.55 8.42 7.69 3k54A1 LYS 577 HA 0.05 0.15 0.48 -0.75 4.32 4.24 3k54A1 LYS 577 HB2 0.07 -0.05 -0.05 -0.04 1.87 1.81 3k54A1 LYS 577 HB3 0.09 0.15 0.12 -0.04 1.79 2.11 3k54A1 LYS 577 HG2 0.04 -0.14 -0.04 -0.04 1.46 1.29 3k54A1 LYS 577 HG3 0.04 0.06 -0.23 -0.04 1.46 1.29 3k54A1 LYS 577 HD2 0.01 0.13 -0.03 -0.04 1.69 1.75 3k54A1 LYS 577 HD3 -0.00 -0.18 -0.18 -0.04 1.68 1.28 3k54A1 LYS 577 HE2 0.01 -0.13 -0.06 -0.04 2.99 2.77 3k54A1 LYS 577 HE3 0.01 0.15 -0.03 -0.04 2.99 3.08 3k54A1 SER 578 H 0.13 0.24 -0.20 -0.55 8.46 8.08 3k54A1 SER 578 HA 0.18 0.17 0.85 -0.75 4.49 4.93 3k54A1 SER 578 HB2 0.09 0.08 0.16 -0.04 3.95 4.23 3k54A1 SER 578 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 3k54A1 ASP 579 H 0.22 0.31 -0.05 -0.55 8.40 8.33 3k54A1 ASP 579 HA 0.30 0.08 0.67 -0.75 4.63 4.93 3k54A1 ASP 579 HB2 0.35 0.18 0.23 -0.04 2.71 3.44 3k54A1 ASP 579 HB3 0.45 -0.00 0.07 -0.04 2.70 3.17 3k54A1 ILE 580 H 0.16 0.30 -0.16 -0.55 8.25 8.00 3k54A1 ILE 580 HA -0.12 -0.03 0.44 -0.75 4.18 3.72 3k54A1 ILE 580 HB 0.02 0.11 0.19 -0.04 1.89 2.16 3k54A1 ILE 580 HG12 -0.34 0.05 0.06 -0.04 1.49 1.22 3k54A1 ILE 580 HG13 -0.22 0.13 0.00 -0.04 1.21 1.09 3k54A1 ILE 580 HG23 -0.10 0.04 -0.09 -0.04 0.93 0.74 3k54A1 ILE 580 HD13 -1.24 -0.08 -0.22 -0.04 0.88 -0.70 3k54A1 TRP 581 H 0.38 0.42 -0.05 -0.55 7.97 8.17 3k54A1 TRP 581 HA 0.30 0.19 0.51 -0.75 4.62 4.86 3k54A1 TRP 581 HB2 0.14 0.07 0.22 -0.04 3.23 3.63 3k54A1 TRP 581 HB3 0.16 0.06 0.19 -0.04 3.23 3.60 3k54A1 TRP 581 HD1 0.15 0.22 -0.67 -0.04 7.22 6.88 3k54A1 TRP 581 HE1 -0.16 0.04 -0.42 -0.04 10.20 9.62 3k54A1 TRP 581 HE3 0.12 0.09 0.05 -0.04 7.59 7.82 3k54A1 TRP 581 HZ2 -0.35 0.00 -0.08 -0.04 7.44 6.98 3k54A1 TRP 581 HZ3 0.02 0.14 -0.19 -0.04 7.13 7.06 3k54A1 TRP 581 HH2 -0.15 0.07 -0.00 -0.04 7.19 7.06 3k54A1 ALA 582 H 0.50 0.37 -0.18 -0.55 8.40 8.55 3k54A1 ALA 582 HA 0.57 0.07 0.42 -0.75 4.34 4.64 3k54A1 ALA 582 HB3 0.38 0.09 0.16 -0.04 1.41 2.00 3k54A1 PHE 583 H 0.48 0.54 -0.26 -0.55 8.34 8.54 3k54A1 PHE 583 HA 0.22 -0.07 0.37 -0.75 4.62 4.38 3k54A1 PHE 583 HB2 0.44 -0.03 0.08 -0.04 3.15 3.61 3k54A1 PHE 583 HB3 0.25 0.21 0.20 -0.04 3.06 3.68 3k54A1 PHE 583 HD2 0.08 0.05 -0.13 -0.04 7.28 7.24 3k54A1 PHE 583 HE2 0.05 0.01 -0.08 -0.04 7.38 7.31 3k54A1 PHE 583 HZ 0.08 0.04 -0.06 -0.04 7.32 7.33 3k54A1 GLY 584 H 0.17 0.64 -0.08 -0.55 8.43 8.61 3k54A1 GLY 584 HA2 -0.32 -0.08 0.48 -0.51 4.01 3.58 3k54A1 GLY 584 HA3 -0.45 0.18 0.31 -0.51 4.01 3.54 3k54A1 VAL 585 H 0.33 0.53 -0.18 -0.55 8.24 8.37 3k54A1 VAL 585 HA 0.26 -0.00 0.50 -0.75 4.13 4.14 3k54A1 VAL 585 HB 0.23 0.13 0.16 -0.04 2.12 2.60 3k54A1 VAL 585 HG13 -0.64 -0.02 -0.03 -0.04 0.97 0.24 3k54A1 VAL 585 HG23 -0.04 0.08 0.02 -0.04 0.95 0.96 3k54A1 LEU 586 H 0.22 0.70 -0.11 -0.55 8.37 8.63 3k54A1 LEU 586 HA 0.30 -0.08 0.46 -0.75 4.35 4.27 3k54A1 LEU 586 HB2 0.21 0.09 -0.03 -0.04 1.64 1.87 3k54A1 LEU 586 HB3 -0.10 0.14 0.08 -0.04 1.64 1.72 3k54A1 LEU 586 HG 0.12 -0.14 -0.09 -0.04 1.64 1.48 3k54A1 LEU 586 HD13 0.08 -0.01 -0.25 -0.04 0.93 0.71 3k54A1 LEU 586 HD23 -0.03 0.01 -0.31 -0.04 0.89 0.52 3k54A1 MET 587 H -0.31 0.79 0.01 -0.55 8.47 8.42 3k54A1 MET 587 HA -0.05 -0.03 0.58 -0.75 4.52 4.27 3k54A1 MET 587 HB2 -0.14 0.20 0.14 -0.04 2.15 2.31 3k54A1 MET 587 HB3 -0.02 -0.08 -0.03 -0.04 2.03 1.86 3k54A1 MET 587 HG2 -0.33 -0.09 0.05 -0.04 2.63 2.21 3k54A1 MET 587 HG3 -1.03 0.22 0.03 -0.04 2.56 1.74 3k54A1 MET 587 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 3k54A1 TRP 588 H 0.31 0.60 -0.20 -0.55 7.97 8.13 3k54A1 TRP 588 HA 0.09 -0.03 0.47 -0.75 4.62 4.40 3k54A1 TRP 588 HB2 0.24 0.06 0.10 -0.04 3.23 3.59 3k54A1 TRP 588 HB3 0.00 0.18 0.13 -0.04 3.23 3.50 3k54A1 TRP 588 HD1 0.14 0.04 -0.06 -0.04 7.22 7.30 3k54A1 TRP 588 HE1 -0.70 0.32 -0.05 -0.04 10.20 9.73 3k54A1 TRP 588 HE3 -0.12 0.12 -0.36 -0.04 7.59 7.19 3k54A1 TRP 588 HZ2 -0.79 -0.02 -0.04 -0.04 7.44 6.54 3k54A1 TRP 588 HZ3 -0.13 0.16 -0.67 -0.04 7.13 6.45 3k54A1 TRP 588 HH2 -0.15 0.04 -0.15 -0.04 7.19 6.89 3k54A1 GLU 589 H 0.33 0.53 -0.17 -0.55 8.60 8.75 3k54A1 GLU 589 HA 0.16 0.08 0.33 -0.75 4.29 4.11 3k54A1 GLU 589 HB2 0.22 0.17 0.22 -0.04 2.09 2.65 3k54A1 GLU 589 HB3 0.19 -0.10 0.01 -0.04 1.99 2.04 3k54A1 GLU 589 HG2 0.43 0.15 0.03 -0.04 2.34 2.90 3k54A1 GLU 589 HG3 0.41 0.22 0.01 -0.04 2.34 2.95 3k54A1 ILE 590 H 0.03 0.52 -0.22 -0.55 8.25 8.04 3k54A1 ILE 590 HA -0.14 0.01 0.33 -0.75 4.18 3.63 3k54A1 ILE 590 HB -0.06 0.10 0.18 -0.04 1.89 2.07 3k54A1 ILE 590 HG12 -0.09 -0.04 -0.06 -0.04 1.49 1.27 3k54A1 ILE 590 HG13 -0.02 0.09 -0.01 -0.04 1.21 1.23 3k54A1 ILE 590 HG23 -0.40 0.01 -0.09 -0.04 0.93 0.41 3k54A1 ILE 590 HD13 -0.05 -0.03 -0.18 -0.04 0.88 0.59 3k54A1 TYR 591 H 0.05 0.63 -0.03 -0.55 8.29 8.40 3k54A1 TYR 591 HA -0.13 0.04 0.39 -0.75 4.56 4.10 3k54A1 TYR 591 HB2 -0.18 0.14 0.10 -0.04 3.06 3.07 3k54A1 TYR 591 HB3 -0.16 -0.12 -0.02 -0.04 2.98 2.64 3k54A1 TYR 591 HD2 -0.06 0.11 -0.17 -0.04 7.15 6.99 3k54A1 TYR 591 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.75 3k54A1 SER 592 H -0.40 0.49 -0.41 -0.55 8.46 7.59 3k54A1 SER 592 HA -0.28 0.07 0.81 -0.75 4.49 4.33 3k54A1 SER 592 HB2 -0.73 -0.07 0.12 -0.04 3.95 3.22 3k54A1 SER 592 HB3 -1.62 0.06 0.04 -0.04 3.93 2.38 3k54A1 LEU 593 H -0.18 0.51 -0.37 -0.55 8.37 7.80 3k54A1 LEU 593 HA -0.07 0.05 0.30 -0.75 4.35 3.88 3k54A1 LEU 593 HB2 -0.02 0.06 0.02 -0.04 1.64 1.67 3k54A1 LEU 593 HB3 0.04 0.15 0.16 -0.04 1.64 1.95 3k54A1 LEU 593 HG -0.04 -0.05 -0.37 -0.04 1.64 1.14 3k54A1 LEU 593 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3k54A1 LEU 593 HD23 0.02 0.04 0.03 -0.04 0.89 0.94 3k54A1 GLY 594 H -0.08 0.55 -0.10 -0.55 8.43 8.26 3k54A1 GLY 594 HA2 0.06 -0.09 0.20 -0.51 4.01 3.68 3k54A1 GLY 594 HA3 0.05 0.11 0.18 -0.51 4.01 3.84 3k54A1 LYS 595 H -0.08 0.14 -0.32 -0.55 8.42 7.60 3k54A1 LYS 595 HA 0.10 0.04 0.58 -0.75 4.32 4.29 3k54A1 LYS 595 HB2 -0.03 0.14 0.05 -0.04 1.87 1.99 3k54A1 LYS 595 HB3 -0.17 -0.07 -0.04 -0.04 1.79 1.47 3k54A1 LYS 595 HG2 0.52 0.06 -0.17 -0.04 1.46 1.83 3k54A1 LYS 595 HG3 0.18 -0.07 0.07 -0.04 1.46 1.60 3k54A1 LYS 595 HD2 0.19 -0.05 -0.01 -0.04 1.69 1.78 3k54A1 LYS 595 HD3 0.17 -0.05 0.01 -0.04 1.68 1.76 3k54A1 LYS 595 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 3k54A1 LYS 595 HE3 -0.07 0.13 0.05 -0.04 2.99 3.06 3k54A1 MET 596 H 0.16 0.10 0.12 -0.55 8.47 8.30 3k54A1 MET 596 HA 0.23 0.10 0.55 -0.75 4.52 4.65 3k54A1 MET 596 HB2 0.15 -0.01 0.09 -0.04 2.15 2.34 3k54A1 MET 596 HB3 0.11 -0.07 0.06 -0.04 2.03 2.08 3k54A1 MET 596 HG2 0.06 0.25 -0.16 -0.04 2.63 2.74 3k54A1 MET 596 HG3 0.22 -0.06 0.01 -0.04 2.56 2.68 3k54A1 MET 596 HE3 0.11 -0.02 0.01 -0.04 2.10 2.16 3k54A1 PRO 597 HA -1.05 0.02 0.43 -0.51 4.44 3.33 3k54A1 PRO 597 HB2 -0.57 0.04 -0.03 -0.04 2.28 1.68 3k54A1 PRO 597 HB3 -1.11 0.04 0.06 -0.04 2.02 0.97 3k54A1 PRO 597 HG2 -1.39 0.03 -0.02 -0.04 2.03 0.61 3k54A1 PRO 597 HG3 -0.31 0.07 0.02 -0.04 2.03 1.77 3k54A1 PRO 597 HD2 -0.22 0.03 0.15 -0.04 3.68 3.60 3k54A1 PRO 597 HD3 0.20 0.26 0.19 -0.04 3.65 4.26 3k54A1 TYR 598 H -0.93 0.10 0.14 -0.55 8.29 7.05 3k54A1 TYR 598 HA -0.16 -0.02 0.29 -0.75 4.56 3.92 3k54A1 TYR 598 HB2 -0.08 0.18 0.08 -0.04 3.06 3.20 3k54A1 TYR 598 HB3 0.26 -0.06 0.08 -0.04 2.98 3.22 3k54A1 TYR 598 HD2 -0.19 0.05 -0.26 -0.04 7.15 6.70 3k54A1 TYR 598 HE2 -0.38 0.17 -0.13 -0.04 6.85 6.47 3k54A1 GLU 599 H -0.04 0.15 -0.08 -0.55 8.60 8.08 3k54A1 GLU 599 HA 0.03 0.09 0.06 -0.75 4.29 3.72 3k54A1 GLU 599 HB2 0.10 0.12 0.11 -0.04 2.09 2.38 3k54A1 GLU 599 HB3 0.01 -0.05 -0.05 -0.04 1.99 1.86 3k54A1 GLU 599 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.28 3k54A1 GLU 599 HG3 0.07 -0.02 0.07 -0.04 2.34 2.42 3k54A1 ARG 600 H -0.28 -0.02 -0.40 -0.55 8.46 7.21 3k54A1 ARG 600 HA -0.13 0.17 0.61 -0.75 4.34 4.24 3k54A1 ARG 600 HB2 -0.53 -0.04 0.00 -0.04 1.90 1.29 3k54A1 ARG 600 HB3 -0.36 -0.00 0.10 -0.04 1.80 1.50 3k54A1 ARG 600 HG2 -0.11 0.01 0.01 -0.04 1.67 1.55 3k54A1 ARG 600 HG3 -0.10 0.01 -0.12 -0.04 1.67 1.41 3k54A1 ARG 600 HD2 -0.13 -0.04 -0.03 -0.04 3.22 2.99 3k54A1 ARG 600 HD3 -0.13 0.01 -0.01 -0.04 3.22 3.04 3k54A1 PHE 601 H -0.08 0.70 -0.30 -0.55 8.34 8.11 3k54A1 PHE 601 HA -0.07 0.10 0.85 -0.75 4.62 4.75 3k54A1 PHE 601 HB2 -0.08 0.15 0.02 -0.04 3.15 3.20 3k54A1 PHE 601 HB3 -0.18 -0.08 -0.06 -0.04 3.06 2.71 3k54A1 PHE 601 HD2 -0.07 0.02 -0.08 -0.04 7.28 7.11 3k54A1 PHE 601 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 3k54A1 PHE 601 HZ 0.01 0.02 -0.08 -0.04 7.32 7.23 3k54A1 THR 602 H 0.11 0.06 0.14 -0.55 8.28 8.04 3k54A1 THR 602 HA 0.05 0.24 0.71 -0.75 4.39 4.63 3k54A1 THR 602 HB 0.02 -0.02 0.20 -0.04 4.32 4.48 3k54A1 THR 602 HG23 0.04 0.05 0.06 -0.04 1.22 1.33 3k54A1 ASN 603 H 0.03 0.19 0.14 -0.55 8.53 8.35 3k54A1 ASN 603 HA -0.02 0.13 0.53 -0.75 4.76 4.63 3k54A1 ASN 603 HB2 0.03 -0.03 0.15 -0.04 2.88 2.98 3k54A1 ASN 603 HB3 0.03 0.06 0.01 -0.04 2.79 2.85 3k54A1 ASN 603 HD21 0.09 0.05 0.06 -0.04 7.03 7.20 3k54A1 ASN 603 HD22 0.07 0.02 0.07 -0.04 7.74 7.85 3k54A1 SER 604 H -0.01 0.10 -0.05 -0.55 8.46 7.94 3k54A1 SER 604 HA -0.05 0.14 0.52 -0.75 4.49 4.34 3k54A1 SER 604 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.90 3k54A1 SER 604 HB3 -0.03 0.07 -0.05 -0.04 3.93 3.87 3k54A1 GLU 605 H -0.06 0.02 -0.22 -0.55 8.60 7.79 3k54A1 GLU 605 HA -0.10 0.07 0.47 -0.75 4.29 3.98 3k54A1 GLU 605 HB2 -0.11 0.05 0.09 -0.04 2.09 2.07 3k54A1 GLU 605 HB3 -0.58 0.06 -0.04 -0.04 1.99 1.39 3k54A1 GLU 605 HG2 -0.04 0.06 0.03 -0.04 2.34 2.35 3k54A1 GLU 605 HG3 -0.03 -0.09 0.06 -0.04 2.34 2.24 3k54A1 THR 606 H -0.18 0.59 -0.18 -0.55 8.28 7.97 3k54A1 THR 606 HA -0.50 -0.00 0.42 -0.75 4.39 3.55 3k54A1 THR 606 HB -0.25 0.05 0.07 -0.04 4.32 4.16 3k54A1 THR 606 HG23 -1.05 -0.01 -0.14 -0.04 1.22 -0.02 3k54A1 ALA 607 H -0.17 0.49 -0.19 -0.55 8.40 7.98 3k54A1 ALA 607 HA -0.20 0.06 0.27 -0.75 4.34 3.72 3k54A1 ALA 607 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 3k54A1 GLU 608 H -0.10 0.49 -0.11 -0.55 8.60 8.33 3k54A1 GLU 608 HA -0.10 0.03 0.46 -0.75 4.29 3.93 3k54A1 GLU 608 HB2 0.06 0.06 0.15 -0.04 2.09 2.33 3k54A1 GLU 608 HB3 -0.07 -0.05 -0.05 -0.04 1.99 1.78 3k54A1 GLU 608 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 3k54A1 GLU 608 HG3 -0.05 0.25 0.05 -0.04 2.34 2.55 3k54A1 HIS 609 H 0.00 0.72 -0.05 -0.55 8.41 8.54 3k54A1 HIS 609 HA -0.17 0.00 0.44 -0.75 4.63 4.15 3k54A1 HIS 609 HB2 -0.46 0.09 0.10 -0.04 3.26 2.96 3k54A1 HIS 609 HB3 -0.27 -0.06 -0.02 -0.04 3.20 2.80 3k54A1 HIS 609 HD2 -0.30 -0.01 -0.04 -0.04 6.97 6.57 3k54A1 HIS 609 HE1 -0.19 -0.04 -0.01 -0.04 7.75 7.46 3k54A1 ILE 610 H -0.17 0.76 -0.10 -0.55 8.25 8.19 3k54A1 ILE 610 HA -0.04 0.22 0.54 -0.75 4.18 4.15 3k54A1 ILE 610 HB -0.21 0.07 0.07 -0.04 1.89 1.79 3k54A1 ILE 610 HG12 -0.44 0.02 -0.04 -0.04 1.49 0.99 3k54A1 ILE 610 HG13 -0.07 0.00 -0.04 -0.04 1.21 1.06 3k54A1 ILE 610 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.65 3k54A1 ILE 610 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 3k54A1 ALA 611 H -0.12 0.40 -0.27 -0.55 8.40 7.87 3k54A1 ALA 611 HA -0.11 -0.00 0.40 -0.75 4.34 3.88 3k54A1 ALA 611 HB3 -0.12 0.00 0.15 -0.04 1.41 1.40 3k54A1 GLN 612 H -0.09 0.43 -0.15 -0.55 8.47 8.12 3k54A1 GLN 612 HA -0.05 0.05 0.62 -0.75 4.36 4.22 3k54A1 GLN 612 HB2 -0.13 0.12 0.09 -0.04 2.15 2.19 3k54A1 GLN 612 HB3 -0.08 -0.07 0.14 -0.04 2.02 1.97 3k54A1 GLN 612 HG2 -0.09 -0.05 0.05 -0.04 2.40 2.26 3k54A1 GLN 612 HG3 -0.12 0.07 0.06 -0.04 2.39 2.36 3k54A1 GLN 612 HE21 -0.20 -0.06 -0.04 -0.04 6.97 6.63 3k54A1 GLN 612 HE22 -0.13 -0.01 -0.02 -0.04 7.69 7.49 3k54A1 GLY 613 H -0.01 0.49 -0.55 -0.55 8.43 7.82 3k54A1 GLY 613 HA2 0.05 0.02 0.26 -0.51 4.01 3.83 3k54A1 GLY 613 HA3 0.04 0.03 0.53 -0.51 4.01 4.09 3k54A1 LEU 614 H 0.00 0.39 -0.01 -0.55 8.37 8.21 3k54A1 LEU 614 HA 0.08 0.09 0.69 -0.75 4.35 4.45 3k54A1 LEU 614 HB2 0.06 -0.02 -0.03 -0.04 1.64 1.60 3k54A1 LEU 614 HB3 0.10 -0.05 0.07 -0.04 1.64 1.71 3k54A1 LEU 614 HG -0.02 0.12 -0.10 -0.04 1.64 1.60 3k54A1 LEU 614 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.81 3k54A1 LEU 614 HD23 0.03 -0.00 -0.24 -0.04 0.89 0.63 3k54A1 ARG 615 H 0.09 0.19 0.15 -0.55 8.46 8.35 3k54A1 ARG 615 HA -0.24 0.19 0.78 -0.75 4.34 4.32 3k54A1 ARG 615 HB2 0.27 -0.03 -0.07 -0.04 1.90 2.02 3k54A1 ARG 615 HB3 -0.17 -0.01 0.03 -0.04 1.80 1.60 3k54A1 ARG 615 HG2 0.04 0.14 -0.42 -0.04 1.67 1.38 3k54A1 ARG 615 HG3 -0.20 -0.03 -0.10 -0.04 1.67 1.29 3k54A1 ARG 615 HD2 -0.53 -0.08 -0.00 -0.04 3.22 2.57 3k54A1 ARG 615 HD3 -0.13 0.19 -0.06 -0.04 3.22 3.18 3k54A1 LEU 616 H -1.02 0.15 0.08 -0.55 8.37 7.03 3k54A1 LEU 616 HA -0.64 -0.04 0.43 -0.75 4.35 3.35 3k54A1 LEU 616 HB2 -1.02 0.02 0.07 -0.04 1.64 0.67 3k54A1 LEU 616 HB3 -1.62 0.09 0.00 -0.04 1.64 0.06 3k54A1 LEU 616 HG -1.52 0.01 -0.00 -0.04 1.64 0.09 3k54A1 LEU 616 HD13 -1.31 0.03 0.01 -0.04 0.93 -0.38 3k54A1 LEU 616 HD23 -2.38 0.00 0.03 -0.04 0.89 -1.49 3k54A1 TYR 617 H -0.23 0.02 0.15 -0.55 8.29 7.68 3k54A1 TYR 617 HA 0.12 0.09 0.42 -0.75 4.56 4.43 3k54A1 TYR 617 HB2 -0.01 0.01 0.03 -0.04 3.06 3.05 3k54A1 TYR 617 HB3 0.04 0.01 0.08 -0.04 2.98 3.07 3k54A1 TYR 617 HD2 0.01 0.17 -0.32 -0.04 7.15 6.96 3k54A1 TYR 617 HE2 0.02 -0.05 -0.06 -0.04 6.85 6.71 3k54A1 ARG 618 H -0.14 0.09 0.09 -0.55 8.46 7.95 3k54A1 ARG 618 HA -0.40 0.09 0.31 -0.75 4.34 3.58 3k54A1 ARG 618 HB2 -1.51 -0.03 0.07 -0.04 1.90 0.40 3k54A1 ARG 618 HB3 -0.36 -0.05 0.11 -0.04 1.80 1.46 3k54A1 ARG 618 HG2 -0.21 0.27 -0.23 -0.04 1.67 1.45 3k54A1 ARG 618 HG3 -0.42 -0.08 -0.06 -0.04 1.67 1.07 3k54A1 ARG 618 HD2 -0.21 -0.09 -0.08 -0.04 3.22 2.80 3k54A1 ARG 618 HD3 -0.23 -0.06 -0.05 -0.04 3.22 2.84 3k54A1 PRO 619 HA -0.04 0.06 0.55 -0.51 4.44 4.50 3k54A1 PRO 619 HB2 -0.08 -0.13 -0.07 -0.04 2.28 1.96 3k54A1 PRO 619 HB3 -0.28 0.13 -0.19 -0.04 2.02 1.64 3k54A1 PRO 619 HG2 -0.49 0.01 0.02 -0.04 2.03 1.54 3k54A1 PRO 619 HG3 -1.20 0.09 0.01 -0.04 2.03 0.89 3k54A1 PRO 619 HD2 -0.00 -0.01 0.15 -0.04 3.68 3.78 3k54A1 PRO 619 HD3 0.25 0.31 0.22 -0.04 3.65 4.39 3k54A1 HIS 620 H -0.19 0.14 0.15 -0.55 8.41 7.97 3k54A1 HIS 620 HA -0.01 0.07 0.39 -0.75 4.63 4.33 3k54A1 HIS 620 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.31 3k54A1 HIS 620 HB3 -0.01 0.01 -0.01 -0.04 3.20 3.15 3k54A1 HIS 620 HD2 -0.01 0.02 0.05 -0.04 6.97 6.99 3k54A1 HIS 620 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.66 3k54A1 LEU 621 H 0.09 0.15 -0.26 -0.55 8.37 7.80 3k54A1 LEU 621 HA 0.10 0.09 0.40 -0.75 4.35 4.18 3k54A1 LEU 621 HB2 0.15 0.20 0.09 -0.04 1.64 2.04 3k54A1 LEU 621 HB3 0.16 -0.11 0.08 -0.04 1.64 1.73 3k54A1 LEU 621 HG 0.07 -0.05 -0.01 -0.04 1.64 1.61 3k54A1 LEU 621 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 3k54A1 LEU 621 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 3k54A1 ALA 622 H 0.01 0.44 -0.44 -0.55 8.40 7.87 3k54A1 ALA 622 HA -0.26 -0.01 0.69 -0.75 4.34 4.00 3k54A1 ALA 622 HB3 -0.35 -0.00 -0.00 -0.04 1.41 1.02 3k54A1 SER 623 H -0.08 0.06 0.18 -0.55 8.46 8.07 3k54A1 SER 623 HA -0.01 0.22 0.54 -0.75 4.49 4.48 3k54A1 SER 623 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.07 3k54A1 SER 623 HB3 0.00 0.14 0.15 -0.04 3.93 4.18 3k54A1 GLU 624 H -0.00 0.21 0.16 -0.55 8.60 8.41 3k54A1 GLU 624 HA 0.05 0.14 0.49 -0.75 4.29 4.21 3k54A1 GLU 624 HB2 0.00 -0.01 0.14 -0.04 2.09 2.19 3k54A1 GLU 624 HB3 0.01 0.03 0.01 -0.04 1.99 2.01 3k54A1 GLU 624 HG2 -0.01 0.03 0.06 -0.04 2.34 2.39 3k54A1 GLU 624 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 3k54A1 LYS 625 H -0.01 0.10 -0.15 -0.55 8.42 7.81 3k54A1 LYS 625 HA -0.02 0.13 0.43 -0.75 4.32 4.11 3k54A1 LYS 625 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 3k54A1 LYS 625 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 3k54A1 LYS 625 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 3k54A1 LYS 625 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 3k54A1 LYS 625 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 3k54A1 LYS 625 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 3k54A1 LYS 625 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 3k54A1 LYS 625 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.91 3k54A1 VAL 626 H -0.05 0.06 -0.27 -0.55 8.24 7.43 3k54A1 VAL 626 HA -0.09 0.08 0.46 -0.75 4.13 3.82 3k54A1 VAL 626 HB -0.24 0.01 0.11 -0.04 2.12 1.97 3k54A1 VAL 626 HG13 -0.64 0.02 -0.12 -0.04 0.97 0.19 3k54A1 VAL 626 HG23 -0.06 0.01 0.03 -0.04 0.95 0.89 3k54A1 TYR 627 H 0.02 0.64 -0.20 -0.55 8.29 8.21 3k54A1 TYR 627 HA -0.14 0.02 0.37 -0.75 4.56 4.06 3k54A1 TYR 627 HB2 -0.08 0.08 -0.01 -0.04 3.06 3.01 3k54A1 TYR 627 HB3 -0.08 0.05 0.06 -0.04 2.98 2.98 3k54A1 TYR 627 HD2 -0.02 -0.00 -0.06 -0.04 7.15 7.02 3k54A1 TYR 627 HE2 0.13 0.08 -0.17 -0.04 6.85 6.85 3k54A1 THR 628 H -0.03 0.48 -0.28 -0.55 8.28 7.90 3k54A1 THR 628 HA -0.21 0.01 0.40 -0.75 4.39 3.84 3k54A1 THR 628 HB -0.06 0.17 0.13 -0.04 4.32 4.51 3k54A1 THR 628 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.00 3k54A1 ILE 629 H -0.12 0.37 -0.27 -0.55 8.25 7.68 3k54A1 ILE 629 HA -0.13 0.03 0.50 -0.75 4.18 3.82 3k54A1 ILE 629 HB -0.09 0.13 0.17 -0.04 1.89 2.06 3k54A1 ILE 629 HG12 -0.03 -0.06 -0.03 -0.04 1.49 1.33 3k54A1 ILE 629 HG13 -0.05 0.10 0.03 -0.04 1.21 1.24 3k54A1 ILE 629 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 3k54A1 ILE 629 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3k54A1 MET 630 H -0.29 0.50 -0.04 -0.55 8.47 8.10 3k54A1 MET 630 HA -0.52 0.00 0.44 -0.75 4.52 3.69 3k54A1 MET 630 HB2 -0.44 0.05 0.14 -0.04 2.15 1.86 3k54A1 MET 630 HB3 -0.25 -0.03 0.08 -0.04 2.03 1.79 3k54A1 MET 630 HG2 -0.39 0.12 0.11 -0.04 2.63 2.43 3k54A1 MET 630 HG3 -0.96 0.01 -0.20 -0.04 2.56 1.38 3k54A1 MET 630 HE3 -0.07 -0.01 -0.20 -0.04 2.10 1.79 3k54A1 TYR 631 H -0.62 0.77 -0.15 -0.55 8.29 7.74 3k54A1 TYR 631 HA -1.17 0.02 0.22 -0.75 4.56 2.88 3k54A1 TYR 631 HB2 -1.08 0.09 0.05 -0.04 3.06 2.08 3k54A1 TYR 631 HB3 -0.51 0.03 0.07 -0.04 2.98 2.52 3k54A1 TYR 631 HD2 -0.14 0.03 -0.12 -0.04 7.15 6.88 3k54A1 TYR 631 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.82 3k54A1 SER 632 H -0.41 0.41 -0.43 -0.55 8.46 7.49 3k54A1 SER 632 HA -0.63 -0.01 0.26 -0.75 4.49 3.35 3k54A1 SER 632 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.94 3k54A1 SER 632 HB3 -0.14 0.12 0.16 -0.04 3.93 4.03 3k54A1 CYS 633 H -0.73 0.45 -0.38 -0.55 8.50 7.30 3k54A1 CYS 633 HA -0.21 -0.01 0.45 -0.75 4.58 4.07 3k54A1 CYS 633 HB2 -1.10 0.16 0.10 -0.04 2.97 2.10 3k54A1 CYS 633 HB3 -0.21 0.02 -0.02 -0.04 2.97 2.72 3k54A1 TRP 634 H -0.64 0.50 -0.51 -0.55 7.97 6.77 3k54A1 TRP 634 HA -0.86 0.17 0.64 -0.75 4.62 3.81 3k54A1 TRP 634 HB2 -0.92 0.13 0.06 -0.04 3.23 2.46 3k54A1 TRP 634 HB3 -1.09 -0.04 0.11 -0.04 3.23 2.17 3k54A1 TRP 634 HD1 -1.80 0.07 -0.25 -0.04 7.22 5.19 3k54A1 TRP 634 HE1 -0.63 -0.02 -0.13 -0.04 10.20 9.38 3k54A1 TRP 634 HE3 -0.76 0.03 -0.03 -0.04 7.59 6.80 3k54A1 TRP 634 HZ2 -0.25 0.04 -0.39 -0.04 7.44 6.81 3k54A1 TRP 634 HZ3 0.03 0.13 -0.09 -0.04 7.13 7.16 3k54A1 TRP 634 HH2 0.02 -0.01 -0.11 -0.04 7.19 7.05 3k54A1 HIS 635 H -0.16 0.24 -0.28 -0.55 8.41 7.66 3k54A1 HIS 635 HA 0.03 0.00 0.34 -0.75 4.63 4.25 3k54A1 HIS 635 HB2 0.06 0.06 -0.15 -0.04 3.26 3.18 3k54A1 HIS 635 HB3 0.05 0.00 -0.05 -0.04 3.20 3.15 3k54A1 HIS 635 HD2 0.03 -0.08 0.00 -0.04 6.97 6.88 3k54A1 HIS 635 HE1 -0.05 -0.11 0.12 -0.04 7.75 7.67 3k54A1 GLU 636 H 0.17 0.12 0.16 -0.55 8.60 8.51 3k54A1 GLU 636 HA 0.21 0.15 0.36 -0.75 4.29 4.25 3k54A1 GLU 636 HB2 0.11 0.08 0.15 -0.04 2.09 2.39 3k54A1 GLU 636 HB3 0.09 -0.07 0.07 -0.04 1.99 2.03 3k54A1 GLU 636 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 3k54A1 GLU 636 HG3 0.04 -0.09 0.05 -0.04 2.34 2.31 3k54A1 LYS 637 H 0.11 0.05 -0.18 -0.55 8.42 7.85 3k54A1 LYS 637 HA 0.06 0.11 0.77 -0.75 4.32 4.50 3k54A1 LYS 637 HB2 0.03 -0.00 0.10 -0.04 1.87 1.95 3k54A1 LYS 637 HB3 0.02 -0.05 0.00 -0.04 1.79 1.73 3k54A1 LYS 637 HG2 0.04 0.06 -0.04 -0.04 1.46 1.48 3k54A1 LYS 637 HG3 0.04 -0.01 0.00 -0.04 1.46 1.46 3k54A1 LYS 637 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3k54A1 LYS 637 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3k54A1 LYS 637 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3k54A1 LYS 637 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 3k54A1 ALA 638 H 0.06 0.19 0.14 -0.55 8.40 8.23 3k54A1 ALA 638 HA 0.13 0.21 0.29 -0.75 4.34 4.22 3k54A1 ALA 638 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 3k54A1 ASP 639 H 0.03 0.06 -0.13 -0.55 8.40 7.81 3k54A1 ASP 639 HA 0.01 0.10 0.42 -0.75 4.63 4.41 3k54A1 ASP 639 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 3k54A1 ASP 639 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 3k54A1 GLU 640 H 0.00 0.37 -0.59 -0.55 8.60 7.83 3k54A1 GLU 640 HA -0.11 0.15 0.77 -0.75 4.29 4.34 3k54A1 GLU 640 HB2 -0.15 0.07 0.05 -0.04 2.09 2.01 3k54A1 GLU 640 HB3 -0.42 -0.02 0.12 -0.04 1.99 1.63 3k54A1 GLU 640 HG2 -0.05 -0.12 -0.16 -0.04 2.34 1.97 3k54A1 GLU 640 HG3 -0.07 -0.04 -0.02 -0.04 2.34 2.17 3k54A1 ARG 641 H 0.05 0.41 -0.21 -0.55 8.46 8.16 3k54A1 ARG 641 HA 0.37 0.20 0.60 -0.75 4.34 4.76 3k54A1 ARG 641 HB2 0.07 -0.01 0.17 -0.04 1.90 2.09 3k54A1 ARG 641 HB3 0.06 -0.02 0.13 -0.04 1.80 1.92 3k54A1 ARG 641 HG2 0.23 -0.12 -0.10 -0.04 1.67 1.63 3k54A1 ARG 641 HG3 0.20 -0.00 0.01 -0.04 1.67 1.83 3k54A1 ARG 641 HD2 0.21 -0.11 0.13 -0.04 3.22 3.41 3k54A1 ARG 641 HD3 0.28 0.43 0.09 -0.04 3.22 3.98 3k54A1 PRO 642 HA -0.04 0.08 0.46 -0.51 4.44 4.44 3k54A1 PRO 642 HB2 -0.09 -0.01 0.07 -0.04 2.28 2.21 3k54A1 PRO 642 HB3 -0.03 0.02 0.06 -0.04 2.02 2.04 3k54A1 PRO 642 HG2 -0.14 -0.04 -0.08 -0.04 2.03 1.74 3k54A1 PRO 642 HG3 -0.08 0.04 -0.05 -0.04 2.03 1.90 3k54A1 PRO 642 HD2 -0.02 0.16 0.06 -0.04 3.68 3.85 3k54A1 PRO 642 HD3 0.09 0.19 0.12 -0.04 3.65 4.00 3k54A1 THR 643 H -0.06 0.05 0.15 -0.55 8.28 7.87 3k54A1 THR 643 HA -0.16 0.25 0.79 -0.75 4.39 4.52 3k54A1 THR 643 HB -0.00 -0.07 0.13 -0.04 4.32 4.33 3k54A1 THR 643 HG23 -0.02 0.06 0.04 -0.04 1.22 1.26 3k54A1 PHE 644 H -0.04 0.23 0.10 -0.55 8.34 8.08 3k54A1 PHE 644 HA -0.17 0.11 0.36 -0.75 4.62 4.17 3k54A1 PHE 644 HB2 -0.08 0.03 0.05 -0.04 3.15 3.10 3k54A1 PHE 644 HB3 -0.16 0.08 -0.03 -0.04 3.06 2.91 3k54A1 PHE 644 HD2 -0.29 -0.02 0.01 -0.04 7.28 6.94 3k54A1 PHE 644 HE2 -0.29 0.01 -0.04 -0.04 7.38 7.02 3k54A1 PHE 644 HZ 0.08 0.13 -0.36 -0.04 7.32 7.14 3k54A1 LYS 645 H 0.06 0.10 -0.15 -0.55 8.42 7.88 3k54A1 LYS 645 HA 0.03 0.10 0.39 -0.75 4.32 4.09 3k54A1 LYS 645 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 3k54A1 LYS 645 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 3k54A1 LYS 645 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 3k54A1 LYS 645 HG3 0.02 0.02 0.05 -0.04 1.46 1.52 3k54A1 LYS 645 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 3k54A1 LYS 645 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 3k54A1 LYS 645 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 3k54A1 LYS 645 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 3k54A1 ILE 646 H -0.02 0.09 -0.29 -0.55 8.25 7.48 3k54A1 ILE 646 HA -0.01 0.07 0.43 -0.75 4.18 3.92 3k54A1 ILE 646 HB -0.04 0.04 0.17 -0.04 1.89 2.02 3k54A1 ILE 646 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 3k54A1 ILE 646 HG13 -0.01 -0.08 -0.00 -0.04 1.21 1.07 3k54A1 ILE 646 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 3k54A1 ILE 646 HD13 -0.02 -0.02 0.05 -0.04 0.88 0.84 3k54A1 LEU 647 H -0.07 0.51 -0.05 -0.55 8.37 8.21 3k54A1 LEU 647 HA -0.02 0.04 0.48 -0.75 4.35 4.10 3k54A1 LEU 647 HB2 -0.11 0.01 0.10 -0.04 1.64 1.60 3k54A1 LEU 647 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.51 3k54A1 LEU 647 HG -0.14 0.03 -0.06 -0.04 1.64 1.42 3k54A1 LEU 647 HD13 -0.36 -0.01 -0.14 -0.04 0.93 0.37 3k54A1 LEU 647 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.78 3k54A1 LEU 648 H 0.00 0.69 -0.19 -0.55 8.37 8.32 3k54A1 LEU 648 HA 0.02 -0.01 0.44 -0.75 4.35 4.05 3k54A1 LEU 648 HB2 0.01 0.03 0.03 -0.04 1.64 1.66 3k54A1 LEU 648 HB3 0.02 0.10 0.15 -0.04 1.64 1.86 3k54A1 LEU 648 HG 0.02 -0.00 -0.19 -0.04 1.64 1.43 3k54A1 LEU 648 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 3k54A1 LEU 648 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 3k54A1 SER 649 H 0.01 0.53 0.04 -0.55 8.46 8.49 3k54A1 SER 649 HA 0.02 -0.01 0.49 -0.75 4.49 4.24 3k54A1 SER 649 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 3k54A1 SER 649 HB3 0.00 0.09 0.15 -0.04 3.93 4.13 3k54A1 ASN 650 H 0.00 0.59 -0.27 -0.55 8.53 8.31 3k54A1 ASN 650 HA 0.00 0.01 0.40 -0.75 4.76 4.43 3k54A1 ASN 650 HB2 0.00 0.08 0.13 -0.04 2.88 3.05 3k54A1 ASN 650 HB3 -0.01 -0.06 -0.06 -0.04 2.79 2.62 3k54A1 ASN 650 HD21 -0.02 -0.03 -0.08 -0.04 7.03 6.86 3k54A1 ASN 650 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.61 3k54A1 ILE 651 H 0.03 0.74 0.07 -0.55 8.25 8.54 3k54A1 ILE 651 HA 0.04 -0.03 0.60 -0.75 4.18 4.04 3k54A1 ILE 651 HB 0.06 0.14 0.20 -0.04 1.89 2.25 3k54A1 ILE 651 HG12 0.11 -0.07 0.03 -0.04 1.49 1.51 3k54A1 ILE 651 HG13 0.08 0.03 0.07 -0.04 1.21 1.34 3k54A1 ILE 651 HG23 0.09 -0.03 -0.12 -0.04 0.93 0.83 3k54A1 ILE 651 HD13 0.24 -0.02 -0.17 -0.04 0.88 0.88 3k54A1 LEU 652 H 0.03 0.72 -0.08 -0.55 8.37 8.50 3k54A1 LEU 652 HA 0.03 -0.01 0.39 -0.75 4.35 4.00 3k54A1 LEU 652 HB2 0.02 0.11 0.12 -0.04 1.64 1.86 3k54A1 LEU 652 HB3 0.02 -0.04 0.01 -0.04 1.64 1.60 3k54A1 LEU 652 HG 0.03 0.03 0.04 -0.04 1.64 1.70 3k54A1 LEU 652 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 3k54A1 LEU 652 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3k54A1 ASP 653 H 0.02 0.51 -0.22 -0.55 8.40 8.16 3k54A1 ASP 653 HA 0.01 0.00 0.38 -0.75 4.63 4.27 3k54A1 ASP 653 HB2 0.01 0.14 0.21 -0.04 2.71 3.03 3k54A1 ASP 653 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 3k54A1 VAL 654 H 0.02 0.54 -0.11 -0.55 8.24 8.13 3k54A1 VAL 654 HA 0.01 -0.01 0.36 -0.75 4.13 3.74 3k54A1 VAL 654 HB 0.03 0.13 0.16 -0.04 2.12 2.39 3k54A1 VAL 654 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.80 3k54A1 VAL 654 HG23 0.00 0.04 -0.02 -0.04 0.95 0.92 3k54A1 MET 655 H 0.03 0.63 -0.14 -0.55 8.47 8.44 3k54A1 MET 655 HA 0.03 -0.08 0.40 -0.75 4.52 4.12 3k54A1 MET 655 HB2 0.03 0.13 0.15 -0.04 2.15 2.42 3k54A1 MET 655 HB3 0.03 -0.03 -0.03 -0.04 2.03 1.96 3k54A1 MET 655 HG2 0.04 -0.07 0.01 -0.04 2.63 2.57 3k54A1 MET 655 HG3 0.05 0.04 -0.00 -0.04 2.56 2.60 3k54A1 MET 655 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.06 3k54A1 ASP 656 H 0.02 0.54 -0.17 -0.55 8.40 8.24 3k54A1 ASP 656 HA 0.02 0.03 0.55 -0.75 4.63 4.47 3k54A1 ASP 656 HB2 0.01 0.10 0.17 -0.04 2.71 2.95 3k54A1 ASP 656 HB3 0.01 -0.05 0.01 -0.04 2.70 2.64 3k54A1 GLU 657 H 0.02 0.43 -0.10 -0.55 8.60 8.39 3k54A1 GLU 657 HA 0.01 -0.00 0.48 -0.75 4.29 4.02 3k54A1 GLU 657 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 3k54A1 GLU 657 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 3k54A1 GLU 657 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 3k54A1 GLU 657 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 3k54A1 GLU 658 H 0.02 0.55 -0.22 -0.55 8.60 8.40 3k54A1 GLU 658 HA 0.03 0.04 0.16 -0.75 4.29 3.76 3k54A1 GLU 658 HB2 0.02 0.19 -0.12 -0.04 2.09 2.14 3k54A1 GLU 658 HB3 0.02 -0.12 0.09 -0.04 1.99 1.94 3k54A1 GLU 658 HG2 0.02 -0.15 0.02 -0.04 2.34 2.20 3k54A1 GLU 658 HG3 0.02 0.40 0.04 -0.04 2.34 2.76