============================================================================= 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 2 1.000 26.270 27.364 38.377 -99.200 -91.000 TRP 8 1.040 23.078 9.272 48.054 -99.200 -91.000 TRP6 8 1.020 23.575 10.208 50.170 -99.200 -91.000 HIS 19 0.900 19.815 23.472 36.987 -99.200 -91.000 HIS 31 0.900 3.082 24.691 48.026 -99.200 -91.000 PHE 46 1.000 13.026 34.489 14.308 -99.200 -91.000 PHE 52 1.000 17.421 23.002 15.738 -99.200 -91.000 TYR 56 0.840 23.416 23.264 12.868 -99.200 -91.000 TYR 57 0.840 24.377 28.233 12.037 -99.200 -91.000 PHE 63 1.000 25.820 32.293 20.007 -99.200 -91.000 HIS 68 0.900 23.915 32.055 15.083 -99.200 -91.000 TYR 85 0.840 11.989 26.693 10.987 -99.200 -91.000 TYR 94 0.840 22.193 20.214 17.141 -99.200 -91.000 HIS 98 0.900 22.336 17.571 20.117 -99.200 -91.000 TRP 100 1.040 18.651 8.167 21.931 -99.200 -91.000 TRP6 100 1.020 20.032 6.830 20.520 -99.200 -91.000 TRP 112 1.040 24.820 11.582 22.617 -99.200 -91.000 TRP6 112 1.020 24.973 13.400 21.111 -99.200 -91.000 PHE 118 1.000 17.580 5.345 6.969 -99.200 -91.000 HIS 127 0.900 0.261 1.569 -1.520 -99.200 -91.000 PHE 130 1.000 5.026 -1.986 3.210 -99.200 -91.000 TYR 132 0.840 11.076 7.579 2.612 -99.200 -91.000 HIS 136 0.900 13.575 3.016 11.062 -99.200 -91.000 TYR 139 0.840 20.921 1.479 8.366 -99.200 -91.000 PHE 153 1.000 7.540 8.382 7.259 -99.200 -91.000 HIS 161 0.900 -3.863 19.456 5.296 -99.200 -91.000 PHE 163 1.000 2.886 12.721 5.485 -99.200 -91.000 TRP 166 1.040 -3.440 5.898 12.627 -99.200 -91.000 TRP6 166 1.020 -5.799 5.712 12.843 -99.200 -91.000 TYR 173 0.840 5.031 -10.948 18.838 -99.200 -91.000 TYR 176 0.840 -6.005 -11.740 17.663 -99.200 -91.000 PHE 192 1.000 -2.572 -0.747 15.661 -99.200 -91.000 TRP 201 1.040 -3.987 -8.056 9.961 -99.200 -91.000 TRP6 201 1.020 -3.624 -8.992 12.101 -99.200 -91.000 PHE 208 1.000 4.137 -15.251 21.477 -99.200 -91.000 PHE 225 1.000 0.439 0.069 3.137 -99.200 -91.000 HIS 239 0.900 16.938 -21.397 31.828 -99.200 -91.000 PHE 242 1.000 15.228 -24.339 34.773 -99.200 -91.000 TRP 244 1.040 11.309 -27.141 32.314 -99.200 -91.000 TRP6 244 1.020 10.450 -24.950 32.484 -99.200 -91.000 PHE 245 1.000 11.962 -20.308 29.528 -99.200 -91.000 TRP 252 1.040 9.363 -9.194 22.422 -99.200 -91.000 TRP6 252 1.020 7.112 -9.426 23.135 -99.200 -91.000 TYR 253 0.840 8.709 -6.935 19.014 -99.200 -91.000 PHE 270 1.000 10.196 17.428 11.669 -99.200 -91.000 PHE 275 1.000 11.804 7.009 19.121 -99.200 -91.000 TRP 278 1.040 20.901 -2.249 21.594 -99.200 -91.000 TRP6 278 1.020 22.321 -0.912 20.248 -99.200 -91.000 TYR 279 0.840 12.754 -5.295 22.757 -99.200 -91.000 TYR 289 0.840 8.443 -13.263 27.138 -99.200 -91.000 TYR 295 0.840 2.221 -11.972 25.002 -99.200 -91.000 TRP 316 1.040 5.145 -18.081 44.074 -99.200 -91.000 TRP6 316 1.020 4.143 -17.512 42.007 -99.200 -91.000 TYR 330 0.840 20.941 -20.010 25.906 -99.200 -91.000 PHE 332 1.000 16.144 -10.919 21.712 -99.200 -91.000 HIS 342 0.900 18.952 -6.718 34.734 -99.200 -91.000 HIS 343 0.900 22.976 -6.952 36.755 -99.200 -91.000 PHE 349 1.000 21.594 7.229 32.108 -99.200 -91.000 HIS 352 0.900 24.808 9.667 27.805 -99.200 -91.000 TYR 357 0.840 25.610 15.773 35.608 -99.200 -91.000 TRP 367 1.040 16.519 6.737 40.886 -99.200 -91.000 TRP6 367 1.020 14.972 5.136 41.743 -99.200 -91.000 TRP 369 1.040 9.244 6.055 32.850 -99.200 -91.000 TRP6 369 1.020 8.525 5.120 30.797 -99.200 -91.000 PHE 382 1.000 17.532 1.479 44.747 -99.200 -91.000 HIS 383 0.900 22.805 1.707 45.281 -99.200 -91.000 TYR 389 0.840 17.848 19.128 33.270 -99.200 -91.000 PHE 395 1.000 12.590 11.335 19.586 -99.200 -91.000 TYR 397 0.840 4.861 9.597 26.626 -99.200 -91.000 TRP 402 1.040 -7.459 4.800 18.863 -99.200 -91.000 TRP6 402 1.020 -5.296 3.918 18.517 -99.200 -91.000 HIS 405 0.900 -8.329 10.309 10.220 -99.200 -91.000 TRP 407 1.040 -12.231 7.447 11.032 -99.200 -91.000 TRP6 407 1.020 -10.833 5.801 10.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jt3A1 ARG 299 HA 0.19 -0.03 0.19 -0.75 4.34 3.94 3jt3A1 ARG 299 HB2 0.03 -0.02 0.05 -0.04 1.90 1.93 3jt3A1 ARG 299 HB3 0.00 -0.11 0.10 -0.04 1.80 1.75 3jt3A1 ARG 299 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.57 3jt3A1 ARG 299 HG3 0.42 0.03 -0.19 -0.04 1.67 1.88 3jt3A1 ARG 299 HD2 0.07 -0.00 0.02 -0.04 3.22 3.26 3jt3A1 ARG 299 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 3jt3A1 PHE 300 H 0.28 0.11 0.10 -0.55 8.34 8.27 3jt3A1 PHE 300 HA 0.17 0.24 0.91 -0.75 4.62 5.19 3jt3A1 PHE 300 HB2 0.03 -0.05 0.13 -0.04 3.15 3.21 3jt3A1 PHE 300 HB3 0.05 0.00 -0.07 -0.04 3.06 2.99 3jt3A1 PHE 300 HD2 0.01 -0.08 -0.38 -0.04 7.28 6.79 3jt3A1 PHE 300 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 3jt3A1 PHE 300 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 3jt3A1 LEU 301 H 0.19 0.58 0.31 -0.55 8.37 8.90 3jt3A1 LEU 301 HA 0.06 0.18 0.86 -0.75 4.35 4.69 3jt3A1 LEU 301 HB2 -0.12 -0.05 0.08 -0.04 1.64 1.50 3jt3A1 LEU 301 HB3 -0.04 0.04 -0.03 -0.04 1.64 1.57 3jt3A1 LEU 301 HG -0.07 0.05 -0.45 -0.04 1.64 1.13 3jt3A1 LEU 301 HD13 -0.61 -0.01 -0.09 -0.04 0.93 0.17 3jt3A1 LEU 301 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.77 3jt3A1 LYS 302 H 0.03 0.15 0.20 -0.55 8.42 8.23 3jt3A1 LYS 302 HA 0.01 0.40 1.12 -0.75 4.32 5.10 3jt3A1 LYS 302 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.84 3jt3A1 LYS 302 HB3 -0.04 0.01 -0.03 -0.04 1.79 1.70 3jt3A1 LYS 302 HG2 0.04 -0.04 -0.26 -0.04 1.46 1.16 3jt3A1 LYS 302 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 3jt3A1 LYS 302 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.47 3jt3A1 LYS 302 HD3 0.00 0.06 -0.28 -0.04 1.68 1.42 3jt3A1 LYS 302 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.85 3jt3A1 LYS 302 HE3 0.06 0.01 -0.16 -0.04 2.99 2.86 3jt3A1 VAL 303 H -0.08 0.68 0.35 -0.55 8.24 8.64 3jt3A1 VAL 303 HA 0.00 0.11 0.69 -0.75 4.13 4.17 3jt3A1 VAL 303 HB 0.00 0.21 -0.10 -0.04 2.12 2.19 3jt3A1 VAL 303 HG13 0.08 -0.02 -0.30 -0.04 0.97 0.68 3jt3A1 VAL 303 HG23 -0.24 0.00 -0.03 -0.04 0.95 0.64 3jt3A1 LYS 304 H -0.02 0.17 0.17 -0.55 8.42 8.18 3jt3A1 LYS 304 HA -0.20 0.31 1.11 -0.75 4.32 4.78 3jt3A1 LYS 304 HB2 -0.31 -0.01 -0.11 -0.04 1.87 1.41 3jt3A1 LYS 304 HB3 -0.40 -0.05 0.04 -0.04 1.79 1.33 3jt3A1 LYS 304 HG2 -1.17 -0.08 -0.54 -0.04 1.46 -0.38 3jt3A1 LYS 304 HG3 -0.49 0.14 -0.15 -0.04 1.46 0.92 3jt3A1 LYS 304 HD2 -0.57 0.00 -0.08 -0.04 1.69 1.01 3jt3A1 LYS 304 HD3 -1.43 -0.05 -0.09 -0.04 1.68 0.07 3jt3A1 LYS 304 HE2 -1.23 -0.02 -0.09 -0.04 2.99 1.61 3jt3A1 LYS 304 HE3 -0.53 0.05 -0.02 -0.04 2.99 2.44 3jt3A1 ASN 305 H -0.16 0.84 0.24 -0.55 8.53 8.91 3jt3A1 ASN 305 HA 0.11 0.30 1.05 -0.75 4.76 5.47 3jt3A1 ASN 305 HB2 0.01 0.10 0.07 -0.04 2.88 3.01 3jt3A1 ASN 305 HB3 -0.03 -0.11 0.17 -0.04 2.79 2.79 3jt3A1 ASN 305 HD21 0.16 0.05 -0.08 -0.04 7.03 7.12 3jt3A1 ASN 305 HD22 0.11 0.07 -0.08 -0.04 7.74 7.80 3jt3A1 TRP 306 H 0.42 0.80 0.32 -0.55 7.97 8.97 3jt3A1 TRP 306 HA 0.05 0.13 0.47 -0.75 4.62 4.52 3jt3A1 TRP 306 HB2 0.16 0.06 0.15 -0.04 3.23 3.56 3jt3A1 TRP 306 HB3 0.10 -0.01 0.07 -0.04 3.23 3.36 3jt3A1 TRP 306 HD1 0.05 0.18 0.03 -0.04 7.22 7.44 3jt3A1 TRP 306 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.13 3jt3A1 TRP 306 HE3 0.04 -0.00 0.03 -0.04 7.59 7.61 3jt3A1 TRP 306 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 3jt3A1 TRP 306 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.09 3jt3A1 TRP 306 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 3jt3A1 GLU 307 H 0.23 0.06 -0.04 -0.55 8.60 8.30 3jt3A1 GLU 307 HA 0.05 0.18 0.67 -0.75 4.29 4.43 3jt3A1 GLU 307 HB2 -0.16 -0.01 0.09 -0.04 2.09 1.97 3jt3A1 GLU 307 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 3jt3A1 GLU 307 HG2 -0.08 0.03 0.06 -0.04 2.34 2.30 3jt3A1 GLU 307 HG3 -0.38 0.03 0.02 -0.04 2.34 1.96 3jt3A1 THR 308 H 0.04 -0.03 -0.21 -0.55 8.28 7.54 3jt3A1 THR 308 HA 0.00 0.28 0.86 -0.75 4.39 4.77 3jt3A1 THR 308 HB -0.01 0.04 0.10 -0.04 4.32 4.41 3jt3A1 THR 308 HG23 0.02 0.00 -0.13 -0.04 1.22 1.08 3jt3A1 ASP 309 H -0.05 0.22 -0.07 -0.55 8.40 7.94 3jt3A1 ASP 309 HA -0.21 0.14 0.36 -0.75 4.63 4.17 3jt3A1 ASP 309 HB2 -0.05 0.20 -0.18 -0.04 2.71 2.64 3jt3A1 ASP 309 HB3 -0.09 -0.05 0.12 -0.04 2.70 2.65 3jt3A1 VAL 310 H -0.06 -0.03 -0.54 -0.55 8.24 7.06 3jt3A1 VAL 310 HA -0.08 0.07 0.59 -0.75 4.13 3.96 3jt3A1 VAL 310 HB -0.06 -0.09 0.05 -0.04 2.12 1.98 3jt3A1 VAL 310 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.71 3jt3A1 VAL 310 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.88 3jt3A1 VAL 311 H -0.10 0.18 0.23 -0.55 8.24 8.00 3jt3A1 VAL 311 HA -0.15 0.24 1.01 -0.75 4.13 4.47 3jt3A1 VAL 311 HB -0.09 -0.04 0.13 -0.04 2.12 2.08 3jt3A1 VAL 311 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.68 3jt3A1 VAL 311 HG23 -0.16 0.04 -0.05 -0.04 0.95 0.74 3jt3A1 LEU 312 H -0.19 0.73 0.34 -0.55 8.37 8.71 3jt3A1 LEU 312 HA -0.14 0.17 0.96 -0.75 4.35 4.59 3jt3A1 LEU 312 HB2 -0.73 -0.02 0.01 -0.04 1.64 0.87 3jt3A1 LEU 312 HB3 -0.82 0.03 -0.07 -0.04 1.64 0.74 3jt3A1 LEU 312 HG -0.27 -0.04 -0.26 -0.04 1.64 1.03 3jt3A1 LEU 312 HD13 -0.58 0.01 -0.16 -0.04 0.93 0.16 3jt3A1 LEU 312 HD23 -0.12 0.03 -0.11 -0.04 0.89 0.65 3jt3A1 THR 313 H 0.03 0.18 0.11 -0.55 8.28 8.05 3jt3A1 THR 313 HA 0.06 0.32 0.95 -0.75 4.39 4.97 3jt3A1 THR 313 HB 0.06 -0.01 0.08 -0.04 4.32 4.41 3jt3A1 THR 313 HG23 0.12 0.00 -0.22 -0.04 1.22 1.08 3jt3A1 ASP 314 H 0.16 0.93 0.36 -0.55 8.40 9.29 3jt3A1 ASP 314 HA 0.17 0.35 0.97 -0.75 4.63 5.36 3jt3A1 ASP 314 HB2 0.42 0.01 0.01 -0.04 2.71 3.11 3jt3A1 ASP 314 HB3 0.16 -0.03 0.16 -0.04 2.70 2.94 3jt3A1 THR 315 H -0.13 0.71 0.42 -0.55 8.28 8.74 3jt3A1 THR 315 HA -0.36 0.22 0.88 -0.75 4.39 4.37 3jt3A1 THR 315 HB -0.53 -0.02 0.11 -0.04 4.32 3.84 3jt3A1 THR 315 HG23 -1.29 -0.00 -0.10 -0.04 1.22 -0.21 3jt3A1 LEU 316 H -0.13 0.28 0.14 -0.55 8.37 8.12 3jt3A1 LEU 316 HA -0.17 0.17 0.32 -0.75 4.35 3.92 3jt3A1 LEU 316 HB2 -0.13 0.14 -0.32 -0.04 1.64 1.29 3jt3A1 LEU 316 HB3 0.00 -0.13 -0.19 -0.04 1.64 1.29 3jt3A1 LEU 316 HG 0.12 -0.06 -0.26 -0.04 1.64 1.40 3jt3A1 LEU 316 HD13 -0.07 0.05 0.01 -0.04 0.93 0.87 3jt3A1 LEU 316 HD23 -0.07 -0.00 -0.30 -0.04 0.89 0.48 3jt3A1 HIS 317 H -0.21 0.06 -0.40 -0.55 8.41 7.31 3jt3A1 HIS 317 HA -1.33 0.07 0.16 -0.75 4.63 2.78 3jt3A1 HIS 317 HB2 -0.73 0.01 -0.05 -0.04 3.26 2.45 3jt3A1 HIS 317 HB3 -0.87 -0.05 -0.07 -0.04 3.20 2.16 3jt3A1 HIS 317 HD2 -0.13 -0.04 -0.25 -0.04 6.97 6.51 3jt3A1 HIS 317 HE1 -0.02 0.06 0.28 -0.04 7.75 8.03 3jt3A1 LEU 318 H -0.79 0.28 -0.51 -0.55 8.37 6.80 3jt3A1 LEU 318 HA -0.28 0.09 0.54 -0.75 4.35 3.95 3jt3A1 LEU 318 HB2 -0.31 0.14 0.03 -0.04 1.64 1.45 3jt3A1 LEU 318 HB3 -0.17 -0.04 0.13 -0.04 1.64 1.51 3jt3A1 LEU 318 HG -1.13 -0.06 0.01 -0.04 1.64 0.42 3jt3A1 LEU 318 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 3jt3A1 LEU 318 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.84 3jt3A1 LYS 319 H -0.23 0.46 -0.54 -0.55 8.42 7.55 3jt3A1 LYS 319 HA -0.08 0.14 0.76 -0.75 4.32 4.39 3jt3A1 LYS 319 HB2 -0.09 0.20 0.07 -0.04 1.87 2.01 3jt3A1 LYS 319 HB3 -0.04 -0.08 0.16 -0.04 1.79 1.79 3jt3A1 LYS 319 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.35 3jt3A1 LYS 319 HG3 -0.09 0.01 -0.10 -0.04 1.46 1.23 3jt3A1 LYS 319 HD2 -0.08 0.03 0.02 -0.04 1.69 1.62 3jt3A1 LYS 319 HD3 -0.07 -0.05 -0.00 -0.04 1.68 1.51 3jt3A1 LYS 319 HE2 -0.16 0.05 -0.07 -0.04 2.99 2.77 3jt3A1 LYS 319 HE3 -0.13 0.02 -0.04 -0.04 2.99 2.80 3jt3A1 SER 320 H -0.13 0.40 -0.33 -0.55 8.46 7.85 3jt3A1 SER 320 HA 0.05 -0.01 0.44 -0.75 4.49 4.21 3jt3A1 SER 320 HB2 -0.08 -0.08 0.09 -0.04 3.95 3.83 3jt3A1 SER 320 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 3jt3A1 THR 321 H 0.04 0.26 0.26 -0.55 8.28 8.30 3jt3A1 THR 321 HA 0.01 0.25 1.06 -0.75 4.39 4.95 3jt3A1 THR 321 HB 0.01 0.08 -0.07 -0.04 4.32 4.29 3jt3A1 THR 321 HG23 0.02 -0.03 0.06 -0.04 1.22 1.23 3jt3A1 LEU 322 H 0.02 0.12 0.12 -0.55 8.37 8.09 3jt3A1 LEU 322 HA 0.01 0.05 0.32 -0.75 4.35 3.99 3jt3A1 LEU 322 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 3jt3A1 LEU 322 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 3jt3A1 LEU 322 HG 0.01 -0.05 -0.02 -0.04 1.64 1.53 3jt3A1 LEU 322 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 3jt3A1 LEU 322 HD23 0.00 0.00 -0.07 -0.04 0.89 0.79 3jt3A1 GLU 323 H 0.02 0.11 0.15 -0.55 8.60 8.33 3jt3A1 GLU 323 HA 0.03 0.22 0.78 -0.75 4.29 4.56 3jt3A1 GLU 323 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 3jt3A1 GLU 323 HB3 0.02 -0.12 0.01 -0.04 1.99 1.86 3jt3A1 GLU 323 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 3jt3A1 GLU 323 HG3 0.02 0.12 -0.12 -0.04 2.34 2.32 3jt3A1 THR 324 H 0.03 0.14 0.18 -0.55 8.28 8.08 3jt3A1 THR 324 HA 0.03 0.26 0.47 -0.75 4.39 4.39 3jt3A1 THR 324 HB 0.04 -0.02 0.04 -0.04 4.32 4.35 3jt3A1 THR 324 HG23 0.07 0.05 -0.05 -0.04 1.22 1.24 3jt3A1 GLY 325 H 0.03 0.10 -0.04 -0.55 8.43 7.97 3jt3A1 GLY 325 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 3jt3A1 GLY 325 HA3 0.03 0.20 0.86 -0.51 4.01 4.59 3jt3A1 CYS 326 H 0.03 0.03 -0.31 -0.55 8.50 7.70 3jt3A1 CYS 326 HA 0.03 0.16 0.70 -0.75 4.58 4.71 3jt3A1 CYS 326 HB2 0.03 0.00 0.05 -0.04 2.97 3.01 3jt3A1 CYS 326 HB3 0.02 0.18 0.20 -0.04 2.97 3.32 3jt3A1 THR 327 H 0.03 0.61 0.37 -0.55 8.28 8.74 3jt3A1 THR 327 HA 0.02 0.21 0.57 -0.75 4.39 4.43 3jt3A1 THR 327 HB 0.05 0.02 0.22 -0.04 4.32 4.57 3jt3A1 THR 327 HG23 0.05 0.07 -0.18 -0.04 1.22 1.11 3jt3A1 GLU 328 H -0.04 0.19 0.14 -0.55 8.60 8.34 3jt3A1 GLU 328 HA -0.09 0.14 0.59 -0.75 4.29 4.17 3jt3A1 GLU 328 HB2 -0.39 -0.02 0.05 -0.04 2.09 1.69 3jt3A1 GLU 328 HB3 -0.25 0.04 0.09 -0.04 1.99 1.83 3jt3A1 GLU 328 HG2 -0.09 0.04 0.05 -0.04 2.34 2.29 3jt3A1 GLU 328 HG3 -0.07 0.03 0.05 -0.04 2.34 2.31 3jt3A1 HIS 329 H 0.02 -0.04 -0.30 -0.55 8.41 7.55 3jt3A1 HIS 329 HA 0.00 0.25 0.78 -0.75 4.63 4.91 3jt3A1 HIS 329 HB2 0.01 -0.02 0.01 -0.04 3.26 3.22 3jt3A1 HIS 329 HB3 0.00 0.03 0.05 -0.04 3.20 3.24 3jt3A1 HIS 329 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 3jt3A1 HIS 329 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 3jt3A1 ILE 330 H 0.05 0.12 -0.12 -0.55 8.25 7.75 3jt3A1 ILE 330 HA 0.04 0.19 0.79 -0.75 4.18 4.45 3jt3A1 ILE 330 HB 0.06 0.03 -0.24 -0.04 1.89 1.69 3jt3A1 ILE 330 HG12 0.03 -0.00 -0.32 -0.04 1.49 1.16 3jt3A1 ILE 330 HG13 0.03 -0.04 0.09 -0.04 1.21 1.25 3jt3A1 ILE 330 HG23 0.04 -0.04 -0.14 -0.04 0.93 0.75 3jt3A1 ILE 330 HD13 0.03 0.01 -0.03 -0.04 0.88 0.84 3jt3A1 CYS 331 H 0.02 0.23 0.14 -0.55 8.50 8.35 3jt3A1 CYS 331 HA 0.02 0.16 1.05 -0.75 4.58 5.06 3jt3A1 CYS 331 HB2 -0.00 0.10 0.05 -0.04 2.97 3.07 3jt3A1 CYS 331 HB3 0.00 0.04 0.14 -0.04 2.97 3.11 3jt3A1 MET 332 H 0.03 0.20 0.07 -0.55 8.47 8.22 3jt3A1 MET 332 HA 0.04 0.18 0.81 -0.75 4.52 4.79 3jt3A1 MET 332 HB2 0.04 0.04 -0.14 -0.04 2.15 2.04 3jt3A1 MET 332 HB3 0.04 -0.02 0.13 -0.04 2.03 2.15 3jt3A1 MET 332 HG2 0.03 0.03 -0.25 -0.04 2.63 2.40 3jt3A1 MET 332 HG3 0.03 0.06 -0.29 -0.04 2.56 2.32 3jt3A1 MET 332 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 3jt3A1 GLY 333 H 0.04 0.05 -0.13 -0.55 8.43 7.84 3jt3A1 GLY 333 HA2 0.07 0.09 0.35 -0.51 4.01 4.01 3jt3A1 GLY 333 HA3 0.06 0.02 0.26 -0.51 4.01 3.84 3jt3A1 SER 334 H 0.07 -0.03 -0.65 -0.55 8.46 7.30 3jt3A1 SER 334 HA 0.16 0.24 0.84 -0.75 4.49 4.98 3jt3A1 SER 334 HB2 0.09 0.02 0.05 -0.04 3.95 4.08 3jt3A1 SER 334 HB3 0.08 -0.06 -0.13 -0.04 3.93 3.78 3jt3A1 ILE 335 H 0.08 0.29 -0.01 -0.55 8.25 8.06 3jt3A1 ILE 335 HA 0.08 0.01 0.64 -0.75 4.18 4.16 3jt3A1 ILE 335 HB 0.06 0.10 0.03 -0.04 1.89 2.05 3jt3A1 ILE 335 HG12 0.05 -0.15 0.08 -0.04 1.49 1.43 3jt3A1 ILE 335 HG13 0.04 -0.02 0.09 -0.04 1.21 1.28 3jt3A1 ILE 335 HG23 0.05 -0.04 -0.19 -0.04 0.93 0.70 3jt3A1 ILE 335 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 3jt3A1 MET 336 H 0.10 0.08 0.09 -0.55 8.47 8.19 3jt3A1 MET 336 HA 0.27 0.12 0.35 -0.75 4.52 4.51 3jt3A1 MET 336 HB2 0.06 -0.06 0.08 -0.04 2.15 2.19 3jt3A1 MET 336 HB3 0.12 0.02 -0.04 -0.04 2.03 2.10 3jt3A1 MET 336 HG2 0.23 0.07 -0.00 -0.04 2.63 2.89 3jt3A1 MET 336 HG3 0.10 -0.02 0.07 -0.04 2.56 2.66 3jt3A1 MET 336 HE3 0.53 0.01 -0.01 -0.04 2.10 2.59 3jt3A1 LEU 337 H 0.04 0.03 -0.20 -0.55 8.37 7.70 3jt3A1 LEU 337 HA 0.10 0.23 0.69 -0.75 4.35 4.62 3jt3A1 LEU 337 HB2 -0.00 -0.04 0.18 -0.04 1.64 1.74 3jt3A1 LEU 337 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 3jt3A1 LEU 337 HG -0.07 -0.16 -0.20 -0.04 1.64 1.17 3jt3A1 LEU 337 HD13 -0.09 -0.00 -0.03 -0.04 0.93 0.77 3jt3A1 LEU 337 HD23 -0.49 0.05 -0.13 -0.04 0.89 0.28 3jt3A1 PRO 338 HA 0.04 0.08 0.31 -0.51 4.44 4.36 3jt3A1 PRO 338 HB2 0.03 0.03 0.00 -0.04 2.28 2.31 3jt3A1 PRO 338 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 3jt3A1 PRO 338 HG2 0.04 0.10 -0.00 -0.04 2.03 2.13 3jt3A1 PRO 338 HG3 0.05 0.14 -0.05 -0.04 2.03 2.12 3jt3A1 PRO 338 HD2 0.06 0.09 -0.02 -0.04 3.68 3.77 3jt3A1 PRO 338 HD3 0.07 0.28 -0.46 -0.04 3.65 3.50 3jt3A1 THR 350 HA 0.01 0.02 0.26 -0.75 4.39 3.92 3jt3A1 THR 350 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 3jt3A1 THR 350 HG23 0.02 -0.07 -0.05 -0.04 1.22 1.08 3jt3A1 LYS 351 H 0.01 0.17 0.13 -0.55 8.42 8.18 3jt3A1 LYS 351 HA 0.04 0.14 0.45 -0.75 4.32 4.20 3jt3A1 LYS 351 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 3jt3A1 LYS 351 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 3jt3A1 LYS 351 HG2 0.01 0.07 0.10 -0.04 1.46 1.60 3jt3A1 LYS 351 HG3 0.01 -0.03 0.11 -0.04 1.46 1.50 3jt3A1 LYS 351 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.61 3jt3A1 LYS 351 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 3jt3A1 LYS 351 HE2 -0.00 0.18 -0.05 -0.04 2.99 3.07 3jt3A1 LYS 351 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 3jt3A1 ASP 352 H 0.02 0.03 -0.27 -0.55 8.40 7.64 3jt3A1 ASP 352 HA 0.05 0.11 0.40 -0.75 4.63 4.44 3jt3A1 ASP 352 HB2 0.02 -0.02 0.01 -0.04 2.71 2.68 3jt3A1 ASP 352 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 3jt3A1 GLN 353 H 0.03 0.02 -0.14 -0.55 8.47 7.83 3jt3A1 GLN 353 HA 0.03 0.03 0.54 -0.75 4.36 4.21 3jt3A1 GLN 353 HB2 0.02 0.26 0.13 -0.04 2.15 2.53 3jt3A1 GLN 353 HB3 0.02 -0.02 0.04 -0.04 2.02 2.01 3jt3A1 GLN 353 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 3jt3A1 GLN 353 HG3 0.02 -0.16 0.07 -0.04 2.39 2.28 3jt3A1 GLN 353 HE21 0.01 0.02 0.03 -0.04 6.97 6.98 3jt3A1 GLN 353 HE22 0.01 -0.05 0.02 -0.04 7.69 7.62 3jt3A1 LEU 354 H 0.05 0.64 -0.19 -0.55 8.37 8.33 3jt3A1 LEU 354 HA 0.06 -0.02 0.18 -0.75 4.35 3.82 3jt3A1 LEU 354 HB2 0.07 0.13 0.05 -0.04 1.64 1.85 3jt3A1 LEU 354 HB3 0.09 0.04 0.05 -0.04 1.64 1.77 3jt3A1 LEU 354 HG 0.16 -0.08 -0.23 -0.04 1.64 1.45 3jt3A1 LEU 354 HD13 0.18 0.01 0.00 -0.04 0.93 1.08 3jt3A1 LEU 354 HD23 0.19 -0.00 -0.11 -0.04 0.89 0.93 3jt3A1 PHE 355 H 0.17 0.37 -0.16 -0.55 8.34 8.16 3jt3A1 PHE 355 HA -0.07 0.01 0.31 -0.75 4.62 4.11 3jt3A1 PHE 355 HB2 -0.04 0.06 0.10 -0.04 3.15 3.22 3jt3A1 PHE 355 HB3 -0.03 0.07 0.07 -0.04 3.06 3.13 3jt3A1 PHE 355 HD2 -0.09 0.03 -0.05 -0.04 7.28 7.13 3jt3A1 PHE 355 HE2 -0.09 0.01 -0.02 -0.04 7.38 7.23 3jt3A1 PHE 355 HZ -0.08 -0.00 -0.02 -0.04 7.32 7.18 3jt3A1 PRO 356 HA -0.19 0.01 0.47 -0.51 4.44 4.22 3jt3A1 PRO 356 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 3jt3A1 PRO 356 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 3jt3A1 PRO 356 HG2 0.02 0.09 0.13 -0.04 2.03 2.24 3jt3A1 PRO 356 HG3 0.03 -0.06 0.07 -0.04 2.03 2.03 3jt3A1 PRO 356 HD2 0.05 0.24 -0.60 -0.04 3.68 3.32 3jt3A1 PRO 356 HD3 0.13 0.04 0.05 -0.04 3.65 3.83 3jt3A1 LEU 357 H -0.02 0.43 -0.18 -0.55 8.37 8.06 3jt3A1 LEU 357 HA 0.01 -0.02 0.30 -0.75 4.35 3.88 3jt3A1 LEU 357 HB2 0.03 0.22 -0.01 -0.04 1.64 1.85 3jt3A1 LEU 357 HB3 0.03 -0.18 -0.25 -0.04 1.64 1.20 3jt3A1 LEU 357 HG 0.01 0.17 0.03 -0.04 1.64 1.81 3jt3A1 LEU 357 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 3jt3A1 LEU 357 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 3jt3A1 ALA 358 H -0.07 0.63 -0.23 -0.55 8.40 8.18 3jt3A1 ALA 358 HA 0.12 0.02 0.40 -0.75 4.34 4.13 3jt3A1 ALA 358 HB3 -0.27 0.02 0.07 -0.04 1.41 1.18 3jt3A1 LYS 359 H -0.50 0.80 -0.01 -0.55 8.42 8.16 3jt3A1 LYS 359 HA -0.22 -0.07 0.39 -0.75 4.32 3.66 3jt3A1 LYS 359 HB2 -0.92 -0.01 0.12 -0.04 1.87 1.02 3jt3A1 LYS 359 HB3 -0.40 0.19 0.19 -0.04 1.79 1.73 3jt3A1 LYS 359 HG2 -0.12 0.02 -0.24 -0.04 1.46 1.08 3jt3A1 LYS 359 HG3 -0.14 -0.11 0.03 -0.04 1.46 1.20 3jt3A1 LYS 359 HD2 -0.23 0.00 -0.01 -0.04 1.69 1.41 3jt3A1 LYS 359 HD3 -0.13 0.02 -0.03 -0.04 1.68 1.50 3jt3A1 LYS 359 HE2 -0.08 -0.05 -0.02 -0.04 2.99 2.80 3jt3A1 LYS 359 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 3jt3A1 GLU 360 H -0.07 0.58 -0.27 -0.55 8.60 8.30 3jt3A1 GLU 360 HA 0.01 0.01 0.42 -0.75 4.29 3.98 3jt3A1 GLU 360 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 3jt3A1 GLU 360 HB3 0.02 0.08 0.12 -0.04 1.99 2.18 3jt3A1 GLU 360 HG2 0.05 -0.04 -0.10 -0.04 2.34 2.22 3jt3A1 GLU 360 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 3jt3A1 PHE 361 H 0.19 0.61 -0.03 -0.55 8.34 8.55 3jt3A1 PHE 361 HA 0.06 0.07 0.50 -0.75 4.62 4.49 3jt3A1 PHE 361 HB2 0.06 -0.11 0.18 -0.04 3.15 3.25 3jt3A1 PHE 361 HB3 0.07 0.19 0.25 -0.04 3.06 3.52 3jt3A1 PHE 361 HD2 0.12 0.09 0.01 -0.04 7.28 7.46 3jt3A1 PHE 361 HE2 0.17 -0.00 -0.04 -0.04 7.38 7.47 3jt3A1 PHE 361 HZ 0.08 0.16 0.06 -0.04 7.32 7.58 3jt3A1 LEU 362 H 0.08 0.67 -0.08 -0.55 8.37 8.50 3jt3A1 LEU 362 HA -0.21 -0.04 0.37 -0.75 4.35 3.72 3jt3A1 LEU 362 HB2 0.07 0.09 0.06 -0.04 1.64 1.82 3jt3A1 LEU 362 HB3 0.21 -0.08 -0.02 -0.04 1.64 1.70 3jt3A1 LEU 362 HG 0.19 0.25 0.08 -0.04 1.64 2.12 3jt3A1 LEU 362 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 3jt3A1 LEU 362 HD23 0.17 -0.03 -0.03 -0.04 0.89 0.95 3jt3A1 ASP 363 H 0.03 0.62 -0.16 -0.55 8.40 8.34 3jt3A1 ASP 363 HA -0.12 -0.07 0.54 -0.75 4.63 4.23 3jt3A1 ASP 363 HB2 0.09 0.18 0.19 -0.04 2.71 3.13 3jt3A1 ASP 363 HB3 0.30 -0.06 0.03 -0.04 2.70 2.94 3jt3A1 GLN 364 H -0.03 0.53 -0.12 -0.55 8.47 8.30 3jt3A1 GLN 364 HA -0.02 0.03 0.52 -0.75 4.36 4.14 3jt3A1 GLN 364 HB2 0.02 -0.01 0.09 -0.04 2.15 2.20 3jt3A1 GLN 364 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 3jt3A1 GLN 364 HG2 -0.01 0.17 0.32 -0.04 2.40 2.84 3jt3A1 GLN 364 HG3 -0.03 -0.05 0.08 -0.04 2.39 2.36 3jt3A1 GLN 364 HE21 0.13 0.21 0.18 -0.04 6.97 7.45 3jt3A1 GLN 364 HE22 0.23 -0.08 0.03 -0.04 7.69 7.83 3jt3A1 TYR 365 H -0.39 0.68 0.02 -0.55 8.29 8.04 3jt3A1 TYR 365 HA -1.23 0.05 0.43 -0.75 4.56 3.06 3jt3A1 TYR 365 HB2 -1.30 0.02 0.09 -0.04 3.06 1.83 3jt3A1 TYR 365 HB3 -0.68 0.03 0.15 -0.04 2.98 2.44 3jt3A1 TYR 365 HD2 -1.12 0.04 -0.06 -0.04 7.15 5.97 3jt3A1 TYR 365 HE2 -0.52 0.02 -0.11 -0.04 6.85 6.20 3jt3A1 TYR 366 H -0.16 0.77 -0.15 -0.55 8.29 8.20 3jt3A1 TYR 366 HA -0.55 0.02 0.41 -0.75 4.56 3.69 3jt3A1 TYR 366 HB2 -0.90 0.19 0.11 -0.04 3.06 2.42 3jt3A1 TYR 366 HB3 -0.58 -0.09 -0.24 -0.04 2.98 2.03 3jt3A1 TYR 366 HD2 -0.10 0.16 -0.00 -0.04 7.15 7.17 3jt3A1 TYR 366 HE2 0.07 -0.04 -0.11 -0.04 6.85 6.73 3jt3A1 SER 367 H -0.09 0.59 -0.21 -0.55 8.46 8.22 3jt3A1 SER 367 HA 0.07 -0.13 0.68 -0.75 4.49 4.36 3jt3A1 SER 367 HB2 0.19 -0.05 0.15 -0.04 3.95 4.19 3jt3A1 SER 367 HB3 0.00 0.13 0.24 -0.04 3.93 4.26 3jt3A1 SER 368 H -0.22 0.70 -0.08 -0.55 8.46 8.32 3jt3A1 SER 368 HA -0.05 0.05 0.44 -0.75 4.49 4.18 3jt3A1 SER 368 HB2 0.10 -0.05 0.09 -0.04 3.95 4.05 3jt3A1 SER 368 HB3 -0.03 0.08 0.14 -0.04 3.93 4.08 3jt3A1 ILE 369 H -0.43 0.30 -0.28 -0.55 8.25 7.28 3jt3A1 ILE 369 HA -0.16 0.16 0.70 -0.75 4.18 4.13 3jt3A1 ILE 369 HB -0.24 -0.05 0.13 -0.04 1.89 1.69 3jt3A1 ILE 369 HG12 -0.58 0.08 0.07 -0.04 1.49 1.01 3jt3A1 ILE 369 HG13 -0.20 -0.03 -0.34 -0.04 1.21 0.60 3jt3A1 ILE 369 HG23 -0.69 0.05 -0.02 -0.04 0.93 0.24 3jt3A1 ILE 369 HD13 -0.52 -0.04 -0.06 -0.04 0.88 0.21 3jt3A1 LYS 370 H -0.10 0.46 -0.62 -0.55 8.42 7.61 3jt3A1 LYS 370 HA -0.02 0.06 0.37 -0.75 4.32 3.98 3jt3A1 LYS 370 HB2 -0.03 0.15 0.00 -0.04 1.87 1.95 3jt3A1 LYS 370 HB3 -0.01 -0.08 0.23 -0.04 1.79 1.89 3jt3A1 LYS 370 HG2 -0.03 0.09 0.03 -0.04 1.46 1.50 3jt3A1 LYS 370 HG3 -0.03 0.05 -0.20 -0.04 1.46 1.24 3jt3A1 LYS 370 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.63 3jt3A1 LYS 370 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 3jt3A1 LYS 370 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3jt3A1 LYS 370 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 3jt3A1 ARG 371 H -0.03 0.67 0.02 -0.55 8.46 8.57 3jt3A1 ARG 371 HA 0.04 0.18 0.76 -0.75 4.34 4.57 3jt3A1 ARG 371 HB2 0.04 0.08 -0.09 -0.04 1.90 1.89 3jt3A1 ARG 371 HB3 0.17 -0.24 0.16 -0.04 1.80 1.85 3jt3A1 ARG 371 HG2 0.06 -0.19 0.07 -0.04 1.67 1.57 3jt3A1 ARG 371 HG3 0.02 0.29 0.01 -0.04 1.67 1.95 3jt3A1 ARG 371 HD2 -0.02 0.29 -0.11 -0.04 3.22 3.33 3jt3A1 ARG 371 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.06 3jt3A1 PHE 372 H 0.14 0.17 -0.02 -0.55 8.34 8.08 3jt3A1 PHE 372 HA -0.19 -0.01 0.31 -0.75 4.62 3.97 3jt3A1 PHE 372 HB2 -0.09 0.03 0.09 -0.04 3.15 3.13 3jt3A1 PHE 372 HB3 -0.03 0.03 0.09 -0.04 3.06 3.10 3jt3A1 PHE 372 HD2 -0.05 0.06 -0.13 -0.04 7.28 7.12 3jt3A1 PHE 372 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 3jt3A1 PHE 372 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 3jt3A1 GLY 373 H 0.29 0.11 0.17 -0.55 8.43 8.45 3jt3A1 GLY 373 HA2 -0.18 -0.01 0.38 -0.51 4.01 3.69 3jt3A1 GLY 373 HA3 0.02 0.13 0.47 -0.51 4.01 4.12 3jt3A1 SER 374 H 0.03 0.46 -0.55 -0.55 8.46 7.85 3jt3A1 SER 374 HA -0.01 0.11 0.32 -0.75 4.49 4.16 3jt3A1 SER 374 HB2 0.01 -0.13 0.19 -0.04 3.95 3.98 3jt3A1 SER 374 HB3 0.03 0.15 0.08 -0.04 3.93 4.15 3jt3A1 LYS 375 H -0.02 0.18 0.18 -0.55 8.42 8.20 3jt3A1 LYS 375 HA -0.07 0.14 0.55 -0.75 4.32 4.18 3jt3A1 LYS 375 HB2 -0.03 0.06 0.16 -0.04 1.87 2.03 3jt3A1 LYS 375 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 3jt3A1 LYS 375 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 3jt3A1 LYS 375 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.36 3jt3A1 LYS 375 HD2 -0.04 0.02 0.05 -0.04 1.69 1.68 3jt3A1 LYS 375 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 3jt3A1 LYS 375 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.89 3jt3A1 LYS 375 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 3jt3A1 ALA 376 H -0.01 0.11 -0.05 -0.55 8.40 7.91 3jt3A1 ALA 376 HA -0.00 0.06 0.42 -0.75 4.34 4.07 3jt3A1 ALA 376 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 3jt3A1 HIS 377 H -0.15 0.10 -0.34 -0.55 8.41 7.48 3jt3A1 HIS 377 HA -1.76 0.05 0.44 -0.75 4.63 2.61 3jt3A1 HIS 377 HB2 -0.53 0.17 0.10 -0.04 3.26 2.96 3jt3A1 HIS 377 HB3 -0.37 0.16 0.02 -0.04 3.20 2.97 3jt3A1 HIS 377 HD2 -0.60 -0.04 -0.07 -0.04 6.97 6.22 3jt3A1 HIS 377 HE1 -0.99 0.08 0.04 -0.04 7.75 6.83 3jt3A1 MET 378 H -0.27 0.61 -0.13 -0.55 8.47 8.14 3jt3A1 MET 378 HA -0.42 0.01 0.25 -0.75 4.52 3.61 3jt3A1 MET 378 HB2 -0.15 0.04 0.12 -0.04 2.15 2.12 3jt3A1 MET 378 HB3 -0.17 -0.05 0.02 -0.04 2.03 1.80 3jt3A1 MET 378 HG2 -0.21 0.41 -0.01 -0.04 2.63 2.78 3jt3A1 MET 378 HG3 -0.14 -0.04 0.00 -0.04 2.56 2.34 3jt3A1 MET 378 HE3 -0.75 -0.00 -0.05 -0.04 2.10 1.26 3jt3A1 ASP 379 H -0.13 0.65 -0.18 -0.55 8.40 8.19 3jt3A1 ASP 379 HA -0.07 0.02 0.46 -0.75 4.63 4.29 3jt3A1 ASP 379 HB2 -0.04 0.08 0.15 -0.04 2.71 2.86 3jt3A1 ASP 379 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.60 3jt3A1 ARG 380 H -0.09 0.52 -0.06 -0.55 8.46 8.28 3jt3A1 ARG 380 HA 0.03 -0.03 0.49 -0.75 4.34 4.08 3jt3A1 ARG 380 HB2 0.12 -0.05 0.13 -0.04 1.90 2.06 3jt3A1 ARG 380 HB3 -0.08 0.26 0.22 -0.04 1.80 2.16 3jt3A1 ARG 380 HG2 0.35 0.01 -0.04 -0.04 1.67 1.96 3jt3A1 ARG 380 HG3 0.11 -0.01 -0.34 -0.04 1.67 1.39 3jt3A1 ARG 380 HD2 0.22 -0.02 0.02 -0.04 3.22 3.40 3jt3A1 ARG 380 HD3 0.19 -0.02 -0.00 -0.04 3.22 3.35 3jt3A1 LEU 381 H -0.13 0.44 -0.32 -0.55 8.37 7.82 3jt3A1 LEU 381 HA 0.05 0.02 0.44 -0.75 4.35 4.10 3jt3A1 LEU 381 HB2 -0.22 0.09 0.07 -0.04 1.64 1.54 3jt3A1 LEU 381 HB3 -0.09 0.08 0.06 -0.04 1.64 1.65 3jt3A1 LEU 381 HG 0.15 -0.02 0.00 -0.04 1.64 1.73 3jt3A1 LEU 381 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.82 3jt3A1 LEU 381 HD23 -0.17 -0.00 -0.02 -0.04 0.89 0.65 3jt3A1 GLU 382 H -0.06 0.58 -0.03 -0.55 8.60 8.54 3jt3A1 GLU 382 HA -0.06 0.03 0.57 -0.75 4.29 4.06 3jt3A1 GLU 382 HB2 -0.06 0.06 0.18 -0.04 2.09 2.23 3jt3A1 GLU 382 HB3 -0.05 0.11 0.21 -0.04 1.99 2.22 3jt3A1 GLU 382 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 3jt3A1 GLU 382 HG3 -0.05 -0.03 -0.13 -0.04 2.34 2.09 3jt3A1 GLU 383 H -0.02 0.79 0.04 -0.55 8.60 8.87 3jt3A1 GLU 383 HA -0.01 0.00 0.41 -0.75 4.29 3.93 3jt3A1 GLU 383 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 3jt3A1 GLU 383 HB3 0.02 0.04 0.18 -0.04 1.99 2.19 3jt3A1 GLU 383 HG2 0.05 0.02 -0.24 -0.04 2.34 2.13 3jt3A1 GLU 383 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3jt3A1 VAL 384 H 0.02 0.67 -0.17 -0.55 8.24 8.21 3jt3A1 VAL 384 HA 0.03 0.03 0.56 -0.75 4.13 4.00 3jt3A1 VAL 384 HB 0.02 0.10 0.12 -0.04 2.12 2.32 3jt3A1 VAL 384 HG13 -0.52 -0.02 -0.12 -0.04 0.97 0.27 3jt3A1 VAL 384 HG23 0.11 0.01 0.04 -0.04 0.95 1.07 3jt3A1 ASN 385 H -0.02 0.53 -0.19 -0.55 8.53 8.30 3jt3A1 ASN 385 HA -0.44 0.01 0.46 -0.75 4.76 4.03 3jt3A1 ASN 385 HB2 -0.47 0.10 0.18 -0.04 2.88 2.65 3jt3A1 ASN 385 HB3 -0.23 0.11 0.25 -0.04 2.79 2.87 3jt3A1 ASN 385 HD21 -0.93 -0.02 0.00 -0.04 7.03 6.03 3jt3A1 ASN 385 HD22 -3.36 0.01 0.03 -0.04 7.74 4.38 3jt3A1 LYS 386 H -0.10 0.70 -0.08 -0.55 8.42 8.40 3jt3A1 LYS 386 HA -0.10 0.03 0.53 -0.75 4.32 4.03 3jt3A1 LYS 386 HB2 -0.04 0.07 0.14 -0.04 1.87 2.00 3jt3A1 LYS 386 HB3 -0.04 -0.05 0.03 -0.04 1.79 1.69 3jt3A1 LYS 386 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.33 3jt3A1 LYS 386 HG3 -0.09 0.16 0.07 -0.04 1.46 1.56 3jt3A1 LYS 386 HD2 -0.04 -0.02 -0.12 -0.04 1.69 1.47 3jt3A1 LYS 386 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.56 3jt3A1 LYS 386 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3jt3A1 LYS 386 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 3jt3A1 GLU 387 H -0.03 0.40 -0.30 -0.55 8.60 8.12 3jt3A1 GLU 387 HA 0.01 -0.01 0.34 -0.75 4.29 3.87 3jt3A1 GLU 387 HB2 0.04 0.00 0.18 -0.04 2.09 2.27 3jt3A1 GLU 387 HB3 0.06 0.12 0.25 -0.04 1.99 2.37 3jt3A1 GLU 387 HG2 0.12 0.33 0.06 -0.04 2.34 2.81 3jt3A1 GLU 387 HG3 0.06 -0.08 0.13 -0.04 2.34 2.41 3jt3A1 ILE 388 H -0.04 0.44 -0.24 -0.55 8.25 7.87 3jt3A1 ILE 388 HA 0.05 0.10 0.45 -0.75 4.18 4.03 3jt3A1 ILE 388 HB -0.08 0.10 0.13 -0.04 1.89 2.00 3jt3A1 ILE 388 HG12 0.12 -0.06 -0.26 -0.04 1.49 1.24 3jt3A1 ILE 388 HG13 -0.03 0.23 -0.02 -0.04 1.21 1.35 3jt3A1 ILE 388 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 3jt3A1 ILE 388 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.64 3jt3A1 GLU 389 H -0.08 0.42 -0.20 -0.55 8.60 8.19 3jt3A1 GLU 389 HA -0.06 -0.02 0.27 -0.75 4.29 3.74 3jt3A1 GLU 389 HB2 -0.12 0.29 0.26 -0.04 2.09 2.48 3jt3A1 GLU 389 HB3 -0.07 -0.01 0.02 -0.04 1.99 1.89 3jt3A1 GLU 389 HG2 -0.14 -0.01 0.05 -0.04 2.34 2.20 3jt3A1 GLU 389 HG3 -0.10 -0.05 0.03 -0.04 2.34 2.18 3jt3A1 SER 390 H -0.02 0.18 -0.45 -0.55 8.46 7.62 3jt3A1 SER 390 HA -0.02 0.19 1.03 -0.75 4.49 4.94 3jt3A1 SER 390 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.91 3jt3A1 SER 390 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.88 3jt3A1 THR 391 H 0.01 0.61 0.16 -0.55 8.28 8.51 3jt3A1 THR 391 HA 0.01 0.12 0.77 -0.75 4.39 4.54 3jt3A1 THR 391 HB 0.02 -0.08 0.11 -0.04 4.32 4.33 3jt3A1 THR 391 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 3jt3A1 SER 392 H 0.01 0.50 0.12 -0.55 8.46 8.54 3jt3A1 SER 392 HA 0.02 0.08 0.39 -0.75 4.49 4.22 3jt3A1 SER 392 HB2 0.01 -0.14 0.13 -0.04 3.95 3.91 3jt3A1 SER 392 HB3 0.00 -0.01 -0.26 -0.04 3.93 3.62 3jt3A1 THR 393 H 0.05 0.16 -0.53 -0.55 8.28 7.41 3jt3A1 THR 393 HA 0.13 0.11 0.21 -0.75 4.39 4.09 3jt3A1 THR 393 HB 0.00 0.16 0.11 -0.04 4.32 4.55 3jt3A1 THR 393 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 3jt3A1 TYR 394 H -0.00 0.32 0.15 -0.55 8.29 8.20 3jt3A1 TYR 394 HA 0.02 0.10 0.48 -0.75 4.56 4.41 3jt3A1 TYR 394 HB2 0.04 -0.05 0.12 -0.04 3.06 3.13 3jt3A1 TYR 394 HB3 0.04 0.11 -0.30 -0.04 2.98 2.80 3jt3A1 TYR 394 HD2 0.05 -0.00 -0.19 -0.04 7.15 6.97 3jt3A1 TYR 394 HE2 0.07 0.03 -0.10 -0.04 6.85 6.81 3jt3A1 GLN 395 H 0.13 0.18 0.13 -0.55 8.47 8.37 3jt3A1 GLN 395 HA -0.13 0.19 0.91 -0.75 4.36 4.57 3jt3A1 GLN 395 HB2 0.03 -0.03 0.02 -0.04 2.15 2.13 3jt3A1 GLN 395 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 3jt3A1 GLN 395 HG2 0.01 -0.06 -0.23 -0.04 2.40 2.08 3jt3A1 GLN 395 HG3 0.01 0.01 -0.06 -0.04 2.39 2.31 3jt3A1 GLN 395 HE21 -0.04 0.04 -0.05 -0.04 6.97 6.88 3jt3A1 GLN 395 HE22 -0.02 -0.02 -0.18 -0.04 7.69 7.43 3jt3A1 LEU 396 H -0.04 0.17 0.10 -0.55 8.37 8.05 3jt3A1 LEU 396 HA 0.09 0.09 0.63 -0.75 4.35 4.40 3jt3A1 LEU 396 HB2 0.00 -0.02 0.04 -0.04 1.64 1.61 3jt3A1 LEU 396 HB3 0.02 0.02 -0.11 -0.04 1.64 1.52 3jt3A1 LEU 396 HG -0.12 0.02 -0.08 -0.04 1.64 1.42 3jt3A1 LEU 396 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.76 3jt3A1 LEU 396 HD23 0.13 0.01 -0.16 -0.04 0.89 0.83 3jt3A1 LYS 397 H 0.05 0.16 0.15 -0.55 8.42 8.23 3jt3A1 LYS 397 HA 0.01 0.13 0.62 -0.75 4.32 4.32 3jt3A1 LYS 397 HB2 -0.06 -0.10 0.08 -0.04 1.87 1.76 3jt3A1 LYS 397 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.79 3jt3A1 LYS 397 HG2 0.06 0.07 0.12 -0.04 1.46 1.66 3jt3A1 LYS 397 HG3 0.05 0.04 0.06 -0.04 1.46 1.56 3jt3A1 LYS 397 HD2 0.04 -0.00 0.06 -0.04 1.69 1.74 3jt3A1 LYS 397 HD3 0.03 0.00 0.08 -0.04 1.68 1.75 3jt3A1 LYS 397 HE2 0.07 0.04 0.01 -0.04 2.99 3.07 3jt3A1 LYS 397 HE3 0.06 0.01 0.02 -0.04 2.99 3.03 3jt3A1 ASP 398 H -0.01 0.21 0.16 -0.55 8.40 8.22 3jt3A1 ASP 398 HA -0.03 0.12 0.43 -0.75 4.63 4.38 3jt3A1 ASP 398 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 3jt3A1 ASP 398 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.69 3jt3A1 THR 399 H -0.02 0.10 -0.16 -0.55 8.28 7.65 3jt3A1 THR 399 HA 0.02 0.13 0.44 -0.75 4.39 4.23 3jt3A1 THR 399 HB 0.08 0.10 -0.01 -0.04 4.32 4.46 3jt3A1 THR 399 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 3jt3A1 GLU 400 H -0.16 0.08 -0.41 -0.55 8.60 7.56 3jt3A1 GLU 400 HA -0.39 0.10 0.50 -0.75 4.29 3.76 3jt3A1 GLU 400 HB2 -0.02 0.13 0.02 -0.04 2.09 2.18 3jt3A1 GLU 400 HB3 0.18 0.03 -0.02 -0.04 1.99 2.14 3jt3A1 GLU 400 HG2 -0.94 0.06 -0.02 -0.04 2.34 1.40 3jt3A1 GLU 400 HG3 -0.41 -0.12 -0.01 -0.04 2.34 1.76 3jt3A1 LEU 401 H -0.03 0.41 -0.17 -0.55 8.37 8.03 3jt3A1 LEU 401 HA -0.09 0.04 0.43 -0.75 4.35 3.98 3jt3A1 LEU 401 HB2 -0.08 0.03 0.01 -0.04 1.64 1.56 3jt3A1 LEU 401 HB3 -0.07 0.09 0.15 -0.04 1.64 1.77 3jt3A1 LEU 401 HG -0.22 -0.00 -0.19 -0.04 1.64 1.18 3jt3A1 LEU 401 HD13 -0.39 0.01 -0.02 -0.04 0.93 0.48 3jt3A1 LEU 401 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.59 3jt3A1 ILE 402 H -0.00 0.56 -0.06 -0.55 8.25 8.20 3jt3A1 ILE 402 HA -0.01 0.03 0.39 -0.75 4.18 3.84 3jt3A1 ILE 402 HB 0.05 0.04 0.15 -0.04 1.89 2.09 3jt3A1 ILE 402 HG12 -0.05 0.00 0.04 -0.04 1.49 1.44 3jt3A1 ILE 402 HG13 -0.04 -0.05 0.06 -0.04 1.21 1.14 3jt3A1 ILE 402 HG23 0.05 0.02 -0.13 -0.04 0.93 0.83 3jt3A1 ILE 402 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.76 3jt3A1 TYR 403 H 0.23 0.48 -0.11 -0.55 8.29 8.34 3jt3A1 TYR 403 HA 0.25 0.06 0.48 -0.75 4.56 4.60 3jt3A1 TYR 403 HB2 0.23 0.03 0.13 -0.04 3.06 3.41 3jt3A1 TYR 403 HB3 0.12 -0.01 0.18 -0.04 2.98 3.23 3jt3A1 TYR 403 HD2 0.25 0.02 -0.13 -0.04 7.15 7.24 3jt3A1 TYR 403 HE2 -0.15 0.02 -0.03 -0.04 6.85 6.65 3jt3A1 GLY 404 H 0.35 0.57 -0.27 -0.55 8.43 8.54 3jt3A1 GLY 404 HA2 0.25 0.00 0.44 -0.51 4.01 4.19 3jt3A1 GLY 404 HA3 0.04 0.05 0.30 -0.51 4.01 3.89 3jt3A1 ALA 405 H -0.01 0.54 -0.19 -0.55 8.40 8.19 3jt3A1 ALA 405 HA -0.14 -0.00 0.34 -0.75 4.34 3.78 3jt3A1 ALA 405 HB3 -0.04 0.02 0.01 -0.04 1.41 1.37 3jt3A1 LYS 406 H 0.11 0.51 -0.18 -0.55 8.42 8.30 3jt3A1 LYS 406 HA 0.29 0.07 0.33 -0.75 4.32 4.26 3jt3A1 LYS 406 HB2 0.23 0.06 0.17 -0.04 1.87 2.28 3jt3A1 LYS 406 HB3 0.41 -0.04 -0.07 -0.04 1.79 2.05 3jt3A1 LYS 406 HG2 0.15 0.14 0.04 -0.04 1.46 1.75 3jt3A1 LYS 406 HG3 0.12 -0.04 0.01 -0.04 1.46 1.51 3jt3A1 LYS 406 HD2 0.13 -0.08 -0.03 -0.04 1.69 1.67 3jt3A1 LYS 406 HD3 -0.05 0.01 0.09 -0.04 1.68 1.68 3jt3A1 LYS 406 HE2 0.01 0.03 0.09 -0.04 2.99 3.08 3jt3A1 LYS 406 HE3 0.03 -0.13 0.01 -0.04 2.99 2.86 3jt3A1 HIS 407 H 0.08 0.49 -0.26 -0.55 8.41 8.18 3jt3A1 HIS 407 HA -0.29 0.02 0.64 -0.75 4.63 4.25 3jt3A1 HIS 407 HB2 -0.36 0.13 0.15 -0.04 3.26 3.14 3jt3A1 HIS 407 HB3 -0.24 0.02 -0.00 -0.04 3.20 2.93 3jt3A1 HIS 407 HD2 -0.33 0.02 -0.02 -0.04 6.97 6.59 3jt3A1 HIS 407 HE1 0.09 -0.03 -0.03 -0.04 7.75 7.74 3jt3A1 ALA 408 H -0.08 0.47 -0.19 -0.55 8.40 8.04 3jt3A1 ALA 408 HA -0.19 0.34 0.07 -0.75 4.34 3.80 3jt3A1 ALA 408 HB3 -0.73 -0.02 -0.14 -0.04 1.41 0.48 3jt3A1 TRP 409 H 0.22 0.41 -0.41 -0.55 7.97 7.64 3jt3A1 TRP 409 HA 0.08 -0.03 0.42 -0.75 4.62 4.33 3jt3A1 TRP 409 HB2 0.06 -0.00 0.03 -0.04 3.23 3.27 3jt3A1 TRP 409 HB3 0.06 0.21 0.12 -0.04 3.23 3.57 3jt3A1 TRP 409 HD1 -0.04 -0.02 0.00 -0.04 7.22 7.12 3jt3A1 TRP 409 HE1 -0.07 -0.16 -0.26 -0.04 10.20 9.67 3jt3A1 TRP 409 HE3 0.03 0.09 -0.08 -0.04 7.59 7.58 3jt3A1 TRP 409 HZ2 -0.21 -0.02 -0.16 -0.04 7.44 7.00 3jt3A1 TRP 409 HZ3 -0.05 0.19 -0.25 -0.04 7.13 6.97 3jt3A1 TRP 409 HH2 -0.20 0.01 -0.11 -0.04 7.19 6.84 3jt3A1 ARG 410 H -0.06 0.58 0.00 -0.55 8.46 8.43 3jt3A1 ARG 410 HA -0.48 -0.05 0.40 -0.75 4.34 3.45 3jt3A1 ARG 410 HB2 -1.08 0.09 0.14 -0.04 1.90 1.01 3jt3A1 ARG 410 HB3 -0.66 0.11 0.11 -0.04 1.80 1.31 3jt3A1 ARG 410 HG2 -0.71 0.01 -0.06 -0.04 1.67 0.87 3jt3A1 ARG 410 HG3 -1.83 -0.06 0.04 -0.04 1.67 -0.23 3jt3A1 ARG 410 HD2 -2.19 -0.02 -0.04 -0.04 3.22 0.93 3jt3A1 ARG 410 HD3 -0.75 0.02 -0.06 -0.04 3.22 2.39 3jt3A1 ASN 411 H -0.12 0.53 -0.50 -0.55 8.53 7.89 3jt3A1 ASN 411 HA -0.13 0.05 0.53 -0.75 4.76 4.45 3jt3A1 ASN 411 HB2 -0.08 0.21 0.10 -0.04 2.88 3.07 3jt3A1 ASN 411 HB3 -0.07 -0.19 0.13 -0.04 2.79 2.61 3jt3A1 ASN 411 HD21 -0.01 -0.09 -0.30 -0.04 7.03 6.59 3jt3A1 ASN 411 HD22 -0.05 0.39 -0.35 -0.04 7.74 7.69 3jt3A1 ALA 412 H 0.05 0.72 -0.35 -0.55 8.40 8.27 3jt3A1 ALA 412 HA -0.01 0.01 0.57 -0.75 4.34 4.16 3jt3A1 ALA 412 HB3 0.14 0.00 0.19 -0.04 1.41 1.70 3jt3A1 SER 413 H -0.08 0.19 0.27 -0.55 8.46 8.30 3jt3A1 SER 413 HA -0.02 0.40 0.14 -0.75 4.49 4.26 3jt3A1 SER 413 HB2 -0.07 -0.24 -0.24 -0.04 3.95 3.36 3jt3A1 SER 413 HB3 -0.14 0.16 -0.07 -0.04 3.93 3.84 3jt3A1 ARG 414 H -0.09 0.07 -0.44 -0.55 8.46 7.45 3jt3A1 ARG 414 HA 0.01 0.12 0.74 -0.75 4.34 4.46 3jt3A1 ARG 414 HB2 -0.29 0.02 -0.01 -0.04 1.90 1.58 3jt3A1 ARG 414 HB3 -0.17 0.00 0.09 -0.04 1.80 1.69 3jt3A1 ARG 414 HG2 -0.39 -0.02 -0.03 -0.04 1.67 1.19 3jt3A1 ARG 414 HG3 -0.34 -0.04 -0.08 -0.04 1.67 1.17 3jt3A1 ARG 414 HD2 -0.86 0.02 -0.01 -0.04 3.22 2.33 3jt3A1 ARG 414 HD3 -2.74 -0.02 0.00 -0.04 3.22 0.42 3jt3A1 CYS 415 H 0.03 0.59 -0.24 -0.55 8.50 8.33 3jt3A1 CYS 415 HA 0.08 0.06 0.75 -0.75 4.58 4.71 3jt3A1 CYS 415 HB2 0.14 -0.01 0.01 -0.04 2.97 3.06 3jt3A1 CYS 415 HB3 0.22 0.27 0.15 -0.04 2.97 3.57 3jt3A1 VAL 416 H -0.01 0.20 0.17 -0.55 8.24 8.05 3jt3A1 VAL 416 HA -0.58 0.16 0.38 -0.75 4.13 3.34 3jt3A1 VAL 416 HB -0.17 0.13 0.09 -0.04 2.12 2.14 3jt3A1 VAL 416 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 3jt3A1 VAL 416 HG23 -0.12 0.01 0.02 -0.04 0.95 0.81 3jt3A1 GLY 417 H 0.12 0.05 -0.30 -0.55 8.43 7.75 3jt3A1 GLY 417 HA2 0.10 0.13 0.40 -0.51 4.01 4.13 3jt3A1 GLY 417 HA3 0.09 0.04 0.26 -0.51 4.01 3.90 3jt3A1 ARG 418 H 0.15 0.36 -0.50 -0.55 8.46 7.91 3jt3A1 ARG 418 HA -0.66 0.06 0.22 -0.75 4.34 3.21 3jt3A1 ARG 418 HB2 0.02 0.05 0.01 -0.04 1.90 1.94 3jt3A1 ARG 418 HB3 -0.35 -0.00 0.07 -0.04 1.80 1.47 3jt3A1 ARG 418 HG2 -0.15 -0.02 -0.10 -0.04 1.67 1.35 3jt3A1 ARG 418 HG3 0.17 -0.08 -0.03 -0.04 1.67 1.70 3jt3A1 ARG 418 HD2 0.05 0.04 0.05 -0.04 3.22 3.32 3jt3A1 ARG 418 HD3 0.07 0.07 0.02 -0.04 3.22 3.34 3jt3A1 ILE 419 H -0.16 0.16 -0.46 -0.55 8.25 7.24 3jt3A1 ILE 419 HA -0.56 0.06 0.26 -0.75 4.18 3.19 3jt3A1 ILE 419 HB -0.01 0.02 0.00 -0.04 1.89 1.86 3jt3A1 ILE 419 HG12 -0.03 0.02 0.08 -0.04 1.49 1.51 3jt3A1 ILE 419 HG13 0.06 -0.01 0.05 -0.04 1.21 1.27 3jt3A1 ILE 419 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 3jt3A1 ILE 419 HD13 0.04 0.00 -0.02 -0.04 0.88 0.86 3jt3A1 GLN 420 H -0.31 0.28 -0.61 -0.55 8.47 7.29 3jt3A1 GLN 420 HA -0.17 0.05 0.32 -0.75 4.36 3.81 3jt3A1 GLN 420 HB2 -0.10 0.19 0.05 -0.04 2.15 2.25 3jt3A1 GLN 420 HB3 0.09 0.04 0.03 -0.04 2.02 2.15 3jt3A1 GLN 420 HG2 0.07 -0.08 -0.03 -0.04 2.40 2.32 3jt3A1 GLN 420 HG3 -0.08 -0.02 0.01 -0.04 2.39 2.26 3jt3A1 GLN 420 HE21 0.18 0.01 -0.05 -0.04 6.97 7.07 3jt3A1 GLN 420 HE22 0.20 -0.06 -0.09 -0.04 7.69 7.70 3jt3A1 TRP 421 H -0.56 0.74 -0.41 -0.55 7.97 7.20 3jt3A1 TRP 421 HA -2.14 -0.02 0.02 -0.75 4.62 1.73 3jt3A1 TRP 421 HB2 -0.74 -0.00 0.04 -0.04 3.23 2.48 3jt3A1 TRP 421 HB3 -1.02 0.09 0.11 -0.04 3.23 2.37 3jt3A1 TRP 421 HD1 -0.41 0.21 0.02 -0.04 7.22 6.99 3jt3A1 TRP 421 HE1 -0.08 -0.03 -0.02 -0.04 10.20 10.03 3jt3A1 TRP 421 HE3 -0.33 0.09 -0.31 -0.04 7.59 6.99 3jt3A1 TRP 421 HZ2 -0.11 -0.00 -0.04 -0.04 7.44 7.25 3jt3A1 TRP 421 HZ3 -0.37 -0.05 -0.15 -0.04 7.13 6.52 3jt3A1 TRP 421 HH2 -0.09 -0.01 -0.04 -0.04 7.19 7.00 3jt3A1 SER 422 H -1.44 0.13 -0.18 -0.55 8.46 6.42 3jt3A1 SER 422 HA -0.80 0.08 0.40 -0.75 4.49 3.42 3jt3A1 SER 422 HB2 -0.71 -0.03 0.08 -0.04 3.95 3.25 3jt3A1 SER 422 HB3 -2.24 -0.01 0.05 -0.04 3.93 1.69 3jt3A1 LYS 423 H -0.32 0.49 -0.19 -0.55 8.42 7.85 3jt3A1 LYS 423 HA -0.07 0.09 0.82 -0.75 4.32 4.40 3jt3A1 LYS 423 HB2 0.01 0.05 0.22 -0.04 1.87 2.11 3jt3A1 LYS 423 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 3jt3A1 LYS 423 HG2 -0.10 0.01 -0.06 -0.04 1.46 1.27 3jt3A1 LYS 423 HG3 -0.20 -0.06 -0.09 -0.04 1.46 1.07 3jt3A1 LYS 423 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 3jt3A1 LYS 423 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.53 3jt3A1 LYS 423 HE2 0.03 0.06 0.07 -0.04 2.99 3.11 3jt3A1 LYS 423 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 3jt3A1 LEU 424 H 0.01 0.35 -0.08 -0.55 8.37 8.11 3jt3A1 LEU 424 HA 0.17 0.15 0.61 -0.75 4.35 4.52 3jt3A1 LEU 424 HB2 0.47 0.14 -0.21 -0.04 1.64 2.00 3jt3A1 LEU 424 HB3 0.15 -0.04 -0.05 -0.04 1.64 1.66 3jt3A1 LEU 424 HG 0.02 -0.03 -0.43 -0.04 1.64 1.16 3jt3A1 LEU 424 HD13 -0.06 -0.00 -0.28 -0.04 0.93 0.55 3jt3A1 LEU 424 HD23 0.18 -0.02 -0.25 -0.04 0.89 0.77 3jt3A1 GLN 425 H -0.01 0.60 0.13 -0.55 8.47 8.64 3jt3A1 GLN 425 HA -0.22 0.06 0.84 -0.75 4.36 4.29 3jt3A1 GLN 425 HB2 -0.05 0.02 0.08 -0.04 2.15 2.16 3jt3A1 GLN 425 HB3 -0.22 0.09 0.25 -0.04 2.02 2.10 3jt3A1 GLN 425 HG2 -1.23 -0.00 -0.09 -0.04 2.40 1.03 3jt3A1 GLN 425 HG3 -1.57 -0.03 -0.43 -0.04 2.39 0.33 3jt3A1 GLN 425 HE21 -0.26 -0.06 0.02 -0.04 6.97 6.63 3jt3A1 GLN 425 HE22 -0.81 0.05 -0.09 -0.04 7.69 6.80 3jt3A1 VAL 426 H -0.29 0.17 0.14 -0.55 8.24 7.71 3jt3A1 VAL 426 HA -0.25 0.23 0.81 -0.75 4.13 4.16 3jt3A1 VAL 426 HB -0.15 -0.06 0.09 -0.04 2.12 1.96 3jt3A1 VAL 426 HG13 -0.13 -0.03 -0.23 -0.04 0.97 0.53 3jt3A1 VAL 426 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.77 3jt3A1 PHE 427 H -0.13 0.65 0.35 -0.55 8.34 8.65 3jt3A1 PHE 427 HA -0.12 0.16 0.98 -0.75 4.62 4.89 3jt3A1 PHE 427 HB2 -0.14 -0.02 0.20 -0.04 3.15 3.15 3jt3A1 PHE 427 HB3 -0.05 -0.03 -0.08 -0.04 3.06 2.86 3jt3A1 PHE 427 HD2 -0.20 -0.01 -0.09 -0.04 7.28 6.94 3jt3A1 PHE 427 HE2 -0.38 0.01 -0.10 -0.04 7.38 6.87 3jt3A1 PHE 427 HZ -1.28 0.03 -0.10 -0.04 7.32 5.93 3jt3A1 ASP 428 H 0.02 0.22 0.06 -0.55 8.40 8.15 3jt3A1 ASP 428 HA -0.18 0.11 0.57 -0.75 4.63 4.37 3jt3A1 ASP 428 HB2 -0.07 0.04 0.07 -0.04 2.71 2.71 3jt3A1 ASP 428 HB3 -0.03 0.02 0.22 -0.04 2.70 2.88 3jt3A1 ALA 429 H -0.44 0.56 0.23 -0.55 8.40 8.20 3jt3A1 ALA 429 HA -0.81 0.12 0.75 -0.75 4.34 3.64 3jt3A1 ALA 429 HB3 -1.29 0.02 -0.17 -0.04 1.41 -0.07 3jt3A1 ARG 430 H -0.18 0.05 -0.30 -0.55 8.46 7.48 3jt3A1 ARG 430 HA -0.14 0.13 0.34 -0.75 4.34 3.92 3jt3A1 ARG 430 HB2 -0.05 -0.04 0.02 -0.04 1.90 1.78 3jt3A1 ARG 430 HB3 -0.02 0.02 0.09 -0.04 1.80 1.84 3jt3A1 ARG 430 HG2 0.04 0.04 -0.05 -0.04 1.67 1.66 3jt3A1 ARG 430 HG3 -0.12 0.06 -0.02 -0.04 1.67 1.56 3jt3A1 ARG 430 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 3jt3A1 ARG 430 HD3 0.10 0.02 0.01 -0.04 3.22 3.31 3jt3A1 ASP 431 H -0.03 0.05 -0.43 -0.55 8.40 7.45 3jt3A1 ASP 431 HA 0.04 0.21 0.77 -0.75 4.63 4.90 3jt3A1 ASP 431 HB2 0.08 0.00 0.09 -0.04 2.71 2.84 3jt3A1 ASP 431 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 3jt3A1 CYS 432 H -0.01 0.44 -0.35 -0.55 8.50 8.05 3jt3A1 CYS 432 HA 0.25 -0.04 0.52 -0.75 4.58 4.57 3jt3A1 CYS 432 HB2 0.19 0.00 0.08 -0.04 2.97 3.20 3jt3A1 CYS 432 HB3 0.15 0.12 0.09 -0.04 2.97 3.29 3jt3A1 THR 433 H 0.22 -0.09 0.20 -0.55 8.28 8.07 3jt3A1 THR 433 HA 0.39 0.28 0.83 -0.75 4.39 5.14 3jt3A1 THR 433 HB 0.14 0.01 0.12 -0.04 4.32 4.55 3jt3A1 THR 433 HG23 0.13 0.06 -0.15 -0.04 1.22 1.22 3jt3A1 THR 434 H 0.21 0.04 0.19 -0.55 8.28 8.17 3jt3A1 THR 434 HA 0.05 0.31 0.81 -0.75 4.39 4.80 3jt3A1 THR 434 HB 0.14 -0.03 0.14 -0.04 4.32 4.53 3jt3A1 THR 434 HG23 0.09 0.05 -0.22 -0.04 1.22 1.10 3jt3A1 ALA 435 H 0.07 0.28 0.14 -0.55 8.40 8.35 3jt3A1 ALA 435 HA -0.03 0.09 0.34 -0.75 4.34 3.99 3jt3A1 ALA 435 HB3 0.09 0.06 0.04 -0.04 1.41 1.56 3jt3A1 HIS 436 H 0.23 0.13 -0.03 -0.55 8.41 8.19 3jt3A1 HIS 436 HA -0.09 0.13 0.49 -0.75 4.63 4.41 3jt3A1 HIS 436 HB2 0.11 -0.07 0.06 -0.04 3.26 3.32 3jt3A1 HIS 436 HB3 0.10 0.07 -0.08 -0.04 3.20 3.25 3jt3A1 HIS 436 HD2 0.14 -0.06 0.05 -0.04 6.97 7.06 3jt3A1 HIS 436 HE1 0.11 0.05 0.00 -0.04 7.75 7.87 3jt3A1 GLY 437 H 0.17 0.02 -0.27 -0.55 8.43 7.81 3jt3A1 GLY 437 HA2 0.11 0.09 0.48 -0.51 4.01 4.18 3jt3A1 GLY 437 HA3 0.18 -0.04 0.28 -0.51 4.01 3.92 3jt3A1 MET 438 H 0.06 0.59 -0.09 -0.55 8.47 8.48 3jt3A1 MET 438 HA 0.05 0.02 0.46 -0.75 4.52 4.29 3jt3A1 MET 438 HB2 -0.14 0.09 0.18 -0.04 2.15 2.23 3jt3A1 MET 438 HB3 -0.34 -0.02 -0.05 -0.04 2.03 1.58 3jt3A1 MET 438 HG2 -0.90 0.01 -0.04 -0.04 2.63 1.65 3jt3A1 MET 438 HG3 -0.02 0.10 -0.04 -0.04 2.56 2.56 3jt3A1 MET 438 HE3 -0.39 -0.00 -0.15 -0.04 2.10 1.51 3jt3A1 PHE 439 H -0.17 0.83 -0.00 -0.55 8.34 8.45 3jt3A1 PHE 439 HA -0.26 -0.00 0.39 -0.75 4.62 3.99 3jt3A1 PHE 439 HB2 -1.41 -0.00 0.03 -0.04 3.15 1.73 3jt3A1 PHE 439 HB3 -0.76 0.09 0.14 -0.04 3.06 2.48 3jt3A1 PHE 439 HD2 -0.18 0.01 -0.06 -0.04 7.28 7.00 3jt3A1 PHE 439 HE2 0.02 -0.01 -0.15 -0.04 7.38 7.20 3jt3A1 PHE 439 HZ 0.04 0.09 -0.04 -0.04 7.32 7.37 3jt3A1 ASN 440 H -0.04 0.40 -0.41 -0.55 8.53 7.93 3jt3A1 ASN 440 HA -0.38 0.02 0.36 -0.75 4.76 4.01 3jt3A1 ASN 440 HB2 -0.04 0.03 0.07 -0.04 2.88 2.89 3jt3A1 ASN 440 HB3 -0.10 0.09 0.15 -0.04 2.79 2.89 3jt3A1 ASN 440 HD21 -0.18 -0.01 -0.06 -0.04 7.03 6.74 3jt3A1 ASN 440 HD22 -0.22 -0.01 -0.05 -0.04 7.74 7.42 3jt3A1 TYR 441 H 0.13 0.56 -0.04 -0.55 8.29 8.39 3jt3A1 TYR 441 HA -0.08 0.03 0.47 -0.75 4.56 4.23 3jt3A1 TYR 441 HB2 0.35 0.09 0.16 -0.04 3.06 3.62 3jt3A1 TYR 441 HB3 0.15 -0.01 -0.06 -0.04 2.98 3.03 3jt3A1 TYR 441 HD2 0.04 0.04 -0.09 -0.04 7.15 7.10 3jt3A1 TYR 441 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 3jt3A1 ILE 442 H 0.06 0.54 -0.34 -0.55 8.25 7.95 3jt3A1 ILE 442 HA 0.09 0.03 0.26 -0.75 4.18 3.80 3jt3A1 ILE 442 HB -0.05 0.09 0.15 -0.04 1.89 2.04 3jt3A1 ILE 442 HG12 0.18 -0.02 -0.05 -0.04 1.49 1.55 3jt3A1 ILE 442 HG13 0.24 0.18 0.03 -0.04 1.21 1.62 3jt3A1 ILE 442 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3jt3A1 ILE 442 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 3jt3A1 CYS 443 H -0.35 0.58 -0.06 -0.55 8.50 8.12 3jt3A1 CYS 443 HA -0.14 -0.00 0.26 -0.75 4.58 3.95 3jt3A1 CYS 443 HB2 -0.38 0.08 0.07 -0.04 2.97 2.70 3jt3A1 CYS 443 HB3 -0.21 -0.04 0.01 -0.04 2.97 2.70 3jt3A1 ASN 444 H -0.14 0.42 -0.46 -0.55 8.53 7.80 3jt3A1 ASN 444 HA -0.09 0.03 0.49 -0.75 4.76 4.44 3jt3A1 ASN 444 HB2 -0.23 0.11 0.10 -0.04 2.88 2.82 3jt3A1 ASN 444 HB3 -0.27 -0.05 -0.00 -0.04 2.79 2.43 3jt3A1 ASN 444 HD21 -0.20 -0.07 -0.05 -0.04 7.03 6.66 3jt3A1 ASN 444 HD22 -0.29 -0.04 -0.06 -0.04 7.74 7.31 3jt3A1 HIS 445 H 0.01 0.49 -0.19 -0.55 8.41 8.18 3jt3A1 HIS 445 HA -0.01 0.02 0.45 -0.75 4.63 4.34 3jt3A1 HIS 445 HB2 -0.00 0.00 0.03 -0.04 3.26 3.25 3jt3A1 HIS 445 HB3 0.02 0.17 0.19 -0.04 3.20 3.53 3jt3A1 HIS 445 HD2 0.11 -0.04 -0.62 -0.04 6.97 6.37 3jt3A1 HIS 445 HE1 0.07 0.12 -0.33 -0.04 7.75 7.57 3jt3A1 VAL 446 H 0.09 0.82 0.06 -0.55 8.24 8.66 3jt3A1 VAL 446 HA 0.15 -0.01 0.22 -0.75 4.13 3.74 3jt3A1 VAL 446 HB -0.00 0.03 0.08 -0.04 2.12 2.18 3jt3A1 VAL 446 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 3jt3A1 VAL 446 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 3jt3A1 LYS 447 H 0.04 0.47 -0.34 -0.55 8.42 8.04 3jt3A1 LYS 447 HA 0.04 0.03 0.45 -0.75 4.32 4.08 3jt3A1 LYS 447 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 3jt3A1 LYS 447 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 3jt3A1 LYS 447 HG2 0.03 0.01 -0.23 -0.04 1.46 1.22 3jt3A1 LYS 447 HG3 0.01 -0.04 0.02 -0.04 1.46 1.42 3jt3A1 LYS 447 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 3jt3A1 LYS 447 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.58 3jt3A1 LYS 447 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3jt3A1 LYS 447 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 3jt3A1 TYR 448 H 0.16 0.57 -0.07 -0.55 8.29 8.40 3jt3A1 TYR 448 HA 0.05 -0.02 0.55 -0.75 4.56 4.38 3jt3A1 TYR 448 HB2 0.03 -0.02 0.13 -0.04 3.06 3.16 3jt3A1 TYR 448 HB3 0.09 0.07 0.15 -0.04 2.98 3.25 3jt3A1 TYR 448 HD2 0.12 0.00 -0.19 -0.04 7.15 7.05 3jt3A1 TYR 448 HE2 0.05 0.02 -0.10 -0.04 6.85 6.77 3jt3A1 ALA 449 H 0.26 0.62 -0.14 -0.55 8.40 8.60 3jt3A1 ALA 449 HA 0.07 0.12 0.50 -0.75 4.34 4.28 3jt3A1 ALA 449 HB3 0.24 -0.02 -0.01 -0.04 1.41 1.58 3jt3A1 THR 450 H 0.09 0.52 -0.09 -0.55 8.28 8.24 3jt3A1 THR 450 HA 0.07 0.02 0.53 -0.75 4.39 4.26 3jt3A1 THR 450 HB 0.03 0.03 0.18 -0.04 4.32 4.53 3jt3A1 THR 450 HG23 0.03 -0.08 -0.06 -0.04 1.22 1.07 3jt3A1 ASN 451 H -0.02 0.54 -0.12 -0.55 8.53 8.38 3jt3A1 ASN 451 HA -0.06 0.01 0.28 -0.75 4.76 4.23 3jt3A1 ASN 451 HB2 -0.18 0.26 -0.24 -0.04 2.88 2.67 3jt3A1 ASN 451 HB3 -0.08 0.18 -0.51 -0.04 2.79 2.35 3jt3A1 ASN 451 HD21 -0.08 -0.14 0.04 -0.04 7.03 6.81 3jt3A1 ASN 451 HD22 -0.09 0.46 0.06 -0.04 7.74 8.13 3jt3A1 LYS 452 H -0.01 0.08 -0.21 -0.55 8.42 7.72 3jt3A1 LYS 452 HA -0.01 -0.01 0.27 -0.75 4.32 3.81 3jt3A1 LYS 452 HB2 -0.03 0.25 -0.20 -0.04 1.87 1.86 3jt3A1 LYS 452 HB3 -0.02 0.00 0.24 -0.04 1.79 1.98 3jt3A1 LYS 452 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 3jt3A1 LYS 452 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.26 3jt3A1 LYS 452 HD2 -0.02 0.04 -0.09 -0.04 1.69 1.58 3jt3A1 LYS 452 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 3jt3A1 LYS 452 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3jt3A1 LYS 452 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3jt3A1 GLY 453 H -0.00 0.32 -0.37 -0.55 8.43 7.83 3jt3A1 GLY 453 HA2 -0.00 -0.15 0.41 -0.51 4.01 3.76 3jt3A1 GLY 453 HA3 -0.03 0.34 0.92 -0.51 4.01 4.73 3jt3A1 ASN 454 H -0.04 0.47 -0.31 -0.55 8.53 8.10 3jt3A1 ASN 454 HA -0.09 0.02 0.71 -0.75 4.76 4.65 3jt3A1 ASN 454 HB2 -0.06 -0.02 0.07 -0.04 2.88 2.83 3jt3A1 ASN 454 HB3 -0.06 0.12 0.22 -0.04 2.79 3.03 3jt3A1 ASN 454 HD21 -0.06 -0.07 0.02 -0.04 7.03 6.88 3jt3A1 ASN 454 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.67 3jt3A1 LEU 455 H -0.05 0.12 -0.03 -0.55 8.37 7.87 3jt3A1 LEU 455 HA 0.05 0.38 0.17 -0.75 4.35 4.19 3jt3A1 LEU 455 HB2 0.12 -0.17 0.04 -0.04 1.64 1.58 3jt3A1 LEU 455 HB3 0.28 0.11 -0.01 -0.04 1.64 1.99 3jt3A1 LEU 455 HG 0.09 -0.08 0.16 -0.04 1.64 1.77 3jt3A1 LEU 455 HD13 0.32 0.03 0.13 -0.04 0.93 1.37 3jt3A1 LEU 455 HD23 0.10 -0.01 0.01 -0.04 0.89 0.95 3jt3A1 ARG 456 H 0.11 0.63 0.31 -0.55 8.46 8.96 3jt3A1 ARG 456 HA 0.26 0.06 0.86 -0.75 4.34 4.77 3jt3A1 ARG 456 HB2 -0.11 0.01 0.04 -0.04 1.90 1.81 3jt3A1 ARG 456 HB3 0.09 -0.07 0.05 -0.04 1.80 1.83 3jt3A1 ARG 456 HG2 -0.01 0.00 -0.08 -0.04 1.67 1.54 3jt3A1 ARG 456 HG3 -0.10 0.18 -0.22 -0.04 1.67 1.50 3jt3A1 ARG 456 HD2 -0.15 -0.10 -0.02 -0.04 3.22 2.91 3jt3A1 ARG 456 HD3 -0.13 -0.06 -0.01 -0.04 3.22 2.98 3jt3A1 SER 457 H 0.29 0.12 0.15 -0.55 8.46 8.48 3jt3A1 SER 457 HA 0.09 0.17 0.60 -0.75 4.49 4.59 3jt3A1 SER 457 HB2 0.21 0.18 0.22 -0.04 3.95 4.52 3jt3A1 SER 457 HB3 -0.09 -0.01 0.10 -0.04 3.93 3.89 3jt3A1 ALA 458 H 0.01 0.48 0.40 -0.55 8.40 8.74 3jt3A1 ALA 458 HA -0.10 0.14 0.81 -0.75 4.34 4.44 3jt3A1 ALA 458 HB3 -0.11 0.02 -0.15 -0.04 1.41 1.13 3jt3A1 ILE 459 H -0.12 0.57 0.36 -0.55 8.25 8.51 3jt3A1 ILE 459 HA 0.29 0.27 0.83 -0.75 4.18 4.81 3jt3A1 ILE 459 HB 0.07 -0.02 -0.01 -0.04 1.89 1.89 3jt3A1 ILE 459 HG12 0.06 -0.11 -0.30 -0.04 1.49 1.10 3jt3A1 ILE 459 HG13 0.23 0.33 -0.17 -0.04 1.21 1.56 3jt3A1 ILE 459 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.71 3jt3A1 ILE 459 HD13 0.21 -0.04 -0.11 -0.04 0.88 0.91 3jt3A1 THR 460 H 0.20 0.64 0.13 -0.55 8.28 8.70 3jt3A1 THR 460 HA -0.00 0.19 0.94 -0.75 4.39 4.76 3jt3A1 THR 460 HB 0.09 0.01 0.05 -0.04 4.32 4.43 3jt3A1 THR 460 HG23 -0.61 -0.03 -0.27 -0.04 1.22 0.27 3jt3A1 ILE 461 H -0.32 0.50 0.26 -0.55 8.25 8.13 3jt3A1 ILE 461 HA -0.22 0.26 0.91 -0.75 4.18 4.37 3jt3A1 ILE 461 HB -0.34 -0.16 0.15 -0.04 1.89 1.50 3jt3A1 ILE 461 HG12 -0.17 0.11 -0.21 -0.04 1.49 1.17 3jt3A1 ILE 461 HG13 -0.17 -0.08 -0.31 -0.04 1.21 0.60 3jt3A1 ILE 461 HG23 -0.57 0.07 -0.07 -0.04 0.93 0.32 3jt3A1 ILE 461 HD13 -0.29 -0.02 -0.13 -0.04 0.88 0.40 3jt3A1 PHE 462 H -0.16 0.52 0.25 -0.55 8.34 8.40 3jt3A1 PHE 462 HA -0.30 0.11 0.41 -0.75 4.62 4.08 3jt3A1 PHE 462 HB2 -0.06 0.07 0.13 -0.04 3.15 3.25 3jt3A1 PHE 462 HB3 -0.49 0.00 0.16 -0.04 3.06 2.69 3jt3A1 PHE 462 HD2 -0.12 0.09 -0.09 -0.04 7.28 7.11 3jt3A1 PHE 462 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.20 3jt3A1 PHE 462 HZ 0.05 -0.00 -0.07 -0.04 7.32 7.26 3jt3A1 PRO 463 HA -0.03 -0.00 0.53 -0.51 4.44 4.43 3jt3A1 PRO 463 HB2 -0.25 -0.02 0.05 -0.04 2.28 2.02 3jt3A1 PRO 463 HB3 -0.09 0.07 0.16 -0.04 2.02 2.11 3jt3A1 PRO 463 HG2 -0.64 0.13 0.09 -0.04 2.03 1.57 3jt3A1 PRO 463 HG3 -0.24 0.15 0.15 -0.04 2.03 2.04 3jt3A1 PRO 463 HD2 -2.10 -0.02 0.18 -0.04 3.68 1.71 3jt3A1 PRO 463 HD3 -0.38 0.17 0.21 -0.04 3.65 3.61 3jt3A1 GLN 464 H -0.04 0.05 0.19 -0.55 8.47 8.12 3jt3A1 GLN 464 HA -0.33 0.03 0.43 -0.75 4.36 3.74 3jt3A1 GLN 464 HB2 -0.79 0.00 0.04 -0.04 2.15 1.35 3jt3A1 GLN 464 HB3 -1.05 -0.07 0.07 -0.04 2.02 0.92 3jt3A1 GLN 464 HG2 -0.16 -0.11 0.10 -0.04 2.40 2.19 3jt3A1 GLN 464 HG3 -0.24 0.27 -0.07 -0.04 2.39 2.31 3jt3A1 GLN 464 HE21 -0.23 0.50 0.17 -0.04 6.97 7.37 3jt3A1 GLN 464 HE22 -0.17 0.01 0.05 -0.04 7.69 7.53 3jt3A1 ARG 465 H -0.16 0.58 0.44 -0.55 8.46 8.77 3jt3A1 ARG 465 HA 0.04 -0.06 0.46 -0.75 4.34 4.02 3jt3A1 ARG 465 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.01 3jt3A1 ARG 465 HB3 -0.09 0.06 0.19 -0.04 1.80 1.92 3jt3A1 ARG 465 HG2 -0.03 0.14 -0.30 -0.04 1.67 1.44 3jt3A1 ARG 465 HG3 0.01 -0.32 0.06 -0.04 1.67 1.38 3jt3A1 ARG 465 HD2 -0.03 0.06 -0.04 -0.04 3.22 3.18 3jt3A1 ARG 465 HD3 -0.01 0.03 -0.09 -0.04 3.22 3.12 3jt3A1 THR 466 H 0.00 -0.18 0.11 -0.55 8.28 7.66 3jt3A1 THR 466 HA -0.06 0.30 0.90 -0.75 4.39 4.78 3jt3A1 THR 466 HB -0.11 0.06 0.04 -0.04 4.32 4.27 3jt3A1 THR 466 HG23 -0.02 0.07 -0.07 -0.04 1.22 1.16 3jt3A1 ASP 467 H -0.14 0.10 0.13 -0.55 8.40 7.95 3jt3A1 ASP 467 HA -0.04 0.36 0.92 -0.75 4.63 5.11 3jt3A1 ASP 467 HB2 -0.03 0.08 0.18 -0.04 2.71 2.90 3jt3A1 ASP 467 HB3 -0.11 0.07 0.07 -0.04 2.70 2.69 3jt3A1 GLY 468 H 0.00 -0.05 -0.21 -0.55 8.43 7.63 3jt3A1 GLY 468 HA2 0.04 -0.04 0.26 -0.51 4.01 3.76 3jt3A1 GLY 468 HA3 0.02 0.18 0.37 -0.51 4.01 4.07 3jt3A1 LYS 469 H 0.14 -0.07 -0.67 -0.55 8.42 7.27 3jt3A1 LYS 469 HA 0.09 0.28 0.70 -0.75 4.32 4.63 3jt3A1 LYS 469 HB2 0.25 -0.05 0.02 -0.04 1.87 2.05 3jt3A1 LYS 469 HB3 0.12 0.03 0.17 -0.04 1.79 2.07 3jt3A1 LYS 469 HG2 0.05 -0.02 0.06 -0.04 1.46 1.51 3jt3A1 LYS 469 HG3 0.05 0.13 0.06 -0.04 1.46 1.66 3jt3A1 LYS 469 HD2 0.06 0.03 -0.05 -0.04 1.69 1.69 3jt3A1 LYS 469 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.64 3jt3A1 LYS 469 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3jt3A1 LYS 469 HE3 0.03 0.12 -0.12 -0.04 2.99 2.98 3jt3A1 HIS 470 H 0.20 -0.06 -0.22 -0.55 8.41 7.78 3jt3A1 HIS 470 HA -0.03 0.52 0.36 -0.75 4.63 4.73 3jt3A1 HIS 470 HB2 0.04 -0.21 0.02 -0.04 3.26 3.06 3jt3A1 HIS 470 HB3 0.03 0.05 0.12 -0.04 3.20 3.36 3jt3A1 HIS 470 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 3jt3A1 HIS 470 HE1 0.01 0.03 -0.06 -0.04 7.75 7.69 3jt3A1 ASP 471 H 0.06 0.21 -0.30 -0.55 8.40 7.82 3jt3A1 ASP 471 HA 0.15 0.02 0.39 -0.75 4.63 4.44 3jt3A1 ASP 471 HB2 0.04 0.04 -0.09 -0.04 2.71 2.66 3jt3A1 ASP 471 HB3 0.07 0.17 -0.29 -0.04 2.70 2.61 3jt3A1 PHE 472 H 0.42 0.18 0.14 -0.55 8.34 8.53 3jt3A1 PHE 472 HA 0.01 0.22 0.85 -0.75 4.62 4.95 3jt3A1 PHE 472 HB2 0.11 0.05 0.15 -0.04 3.15 3.41 3jt3A1 PHE 472 HB3 -0.01 -0.00 0.04 -0.04 3.06 3.05 3jt3A1 PHE 472 HD2 -0.04 0.05 0.01 -0.04 7.28 7.25 3jt3A1 PHE 472 HE2 0.05 -0.02 -0.14 -0.04 7.38 7.23 3jt3A1 PHE 472 HZ 0.07 0.13 -0.05 -0.04 7.32 7.43 3jt3A1 ARG 473 H 0.10 0.55 0.24 -0.55 8.46 8.80 3jt3A1 ARG 473 HA 0.15 0.25 0.59 -0.75 4.34 4.57 3jt3A1 ARG 473 HB2 0.33 -0.10 -0.09 -0.04 1.90 2.00 3jt3A1 ARG 473 HB3 0.09 0.15 -0.12 -0.04 1.80 1.88 3jt3A1 ARG 473 HG2 0.09 -0.13 -0.99 -0.04 1.67 0.59 3jt3A1 ARG 473 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.37 3jt3A1 ARG 473 HD2 0.05 0.13 -0.07 -0.04 3.22 3.29 3jt3A1 ARG 473 HD3 -0.03 -0.09 -0.13 -0.04 3.22 2.94 3jt3A1 VAL 474 H 0.13 0.31 0.18 -0.55 8.24 8.31 3jt3A1 VAL 474 HA 0.15 0.01 0.92 -0.75 4.13 4.45 3jt3A1 VAL 474 HB 0.06 0.28 0.20 -0.04 2.12 2.63 3jt3A1 VAL 474 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 3jt3A1 VAL 474 HG23 0.06 -0.03 0.02 -0.04 0.95 0.95 3jt3A1 TRP 475 H 0.45 0.55 0.27 -0.55 7.97 8.70 3jt3A1 TRP 475 HA 0.10 0.14 0.55 -0.75 4.62 4.65 3jt3A1 TRP 475 HB2 0.32 0.04 0.11 -0.04 3.23 3.66 3jt3A1 TRP 475 HB3 0.60 -0.08 -0.03 -0.04 3.23 3.68 3jt3A1 TRP 475 HD1 0.02 -0.02 -0.39 -0.04 7.22 6.79 3jt3A1 TRP 475 HE1 -0.15 0.03 -0.13 -0.04 10.20 9.90 3jt3A1 TRP 475 HE3 0.49 -0.03 -0.08 -0.04 7.59 7.94 3jt3A1 TRP 475 HZ2 -0.53 0.06 -0.14 -0.04 7.44 6.79 3jt3A1 TRP 475 HZ3 0.54 0.01 -0.07 -0.04 7.13 7.58 3jt3A1 TRP 475 HH2 0.11 0.07 -0.11 -0.04 7.19 7.21 3jt3A1 ASN 476 H 0.18 -0.04 -0.02 -0.55 8.53 8.10 3jt3A1 ASN 476 HA -1.12 -0.01 0.53 -0.75 4.76 3.41 3jt3A1 ASN 476 HB2 -0.09 -0.05 -0.24 -0.04 2.88 2.46 3jt3A1 ASN 476 HB3 -0.21 0.14 0.07 -0.04 2.79 2.75 3jt3A1 ASN 476 HD21 0.17 0.42 0.07 -0.04 7.03 7.65 3jt3A1 ASN 476 HD22 0.06 0.01 -0.05 -0.04 7.74 7.72 3jt3A1 SER 477 H -0.33 0.04 0.16 -0.55 8.46 7.79 3jt3A1 SER 477 HA -0.10 0.21 0.72 -0.75 4.49 4.56 3jt3A1 SER 477 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 3jt3A1 SER 477 HB3 -0.06 0.06 0.10 -0.04 3.93 3.99 3jt3A1 GLN 478 H -0.15 0.12 0.05 -0.55 8.47 7.94 3jt3A1 GLN 478 HA -0.16 0.22 0.68 -0.75 4.36 4.35 3jt3A1 GLN 478 HB2 -0.11 0.02 -0.09 -0.04 2.15 1.93 3jt3A1 GLN 478 HB3 -0.14 -0.04 0.10 -0.04 2.02 1.91 3jt3A1 GLN 478 HG2 -0.09 0.01 -0.09 -0.04 2.40 2.19 3jt3A1 GLN 478 HG3 -0.02 -0.07 -0.29 -0.04 2.39 1.97 3jt3A1 GLN 478 HE21 0.28 -0.01 -0.03 -0.04 6.97 7.17 3jt3A1 GLN 478 HE22 0.12 0.01 -0.06 -0.04 7.69 7.71 3jt3A1 LEU 479 H -0.18 0.48 0.13 -0.55 8.37 8.25 3jt3A1 LEU 479 HA -0.10 0.00 0.32 -0.75 4.35 3.82 3jt3A1 LEU 479 HB2 -0.17 -0.01 0.06 -0.04 1.64 1.48 3jt3A1 LEU 479 HB3 -0.12 -0.00 -0.07 -0.04 1.64 1.41 3jt3A1 LEU 479 HG -0.21 0.08 -0.05 -0.04 1.64 1.42 3jt3A1 LEU 479 HD13 -0.31 0.01 -0.12 -0.04 0.93 0.47 3jt3A1 LEU 479 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.66 3jt3A1 ILE 480 H -0.27 0.12 -0.11 -0.55 8.25 7.45 3jt3A1 ILE 480 HA -0.31 0.19 0.85 -0.75 4.18 4.16 3jt3A1 ILE 480 HB -0.66 0.10 0.12 -0.04 1.89 1.42 3jt3A1 ILE 480 HG12 -0.17 0.08 -0.17 -0.04 1.49 1.20 3jt3A1 ILE 480 HG13 -0.18 -0.12 -0.23 -0.04 1.21 0.63 3jt3A1 ILE 480 HG23 -0.65 -0.01 -0.12 -0.04 0.93 0.10 3jt3A1 ILE 480 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 3jt3A1 ARG 481 H -0.35 0.35 0.16 -0.55 8.46 8.07 3jt3A1 ARG 481 HA -0.52 0.07 0.43 -0.75 4.34 3.57 3jt3A1 ARG 481 HB2 -0.15 0.01 -0.19 -0.04 1.90 1.53 3jt3A1 ARG 481 HB3 -0.04 0.10 -0.05 -0.04 1.80 1.76 3jt3A1 ARG 481 HG2 0.12 -0.02 0.15 -0.04 1.67 1.87 3jt3A1 ARG 481 HG3 -0.04 0.08 0.00 -0.04 1.67 1.67 3jt3A1 ARG 481 HD2 0.01 -0.12 -0.04 -0.04 3.22 3.03 3jt3A1 ARG 481 HD3 0.06 0.04 -0.02 -0.04 3.22 3.25 3jt3A1 TYR 482 H -0.06 0.10 0.13 -0.55 8.29 7.91 3jt3A1 TYR 482 HA 0.07 0.27 0.56 -0.75 4.56 4.70 3jt3A1 TYR 482 HB2 0.22 -0.02 0.13 -0.04 3.06 3.34 3jt3A1 TYR 482 HB3 0.18 0.04 0.08 -0.04 2.98 3.24 3jt3A1 TYR 482 HD2 -0.12 0.00 -0.38 -0.04 7.15 6.62 3jt3A1 TYR 482 HE2 -0.44 0.03 -0.09 -0.04 6.85 6.32 3jt3A1 ALA 483 H 0.28 0.28 0.21 -0.55 8.40 8.62 3jt3A1 ALA 483 HA -0.02 0.10 0.56 -0.75 4.34 4.22 3jt3A1 ALA 483 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 3jt3A1 GLY 484 H -0.37 0.20 0.03 -0.55 8.43 7.76 3jt3A1 GLY 484 HA2 -0.09 0.28 0.70 -0.51 4.01 4.39 3jt3A1 GLY 484 HA3 -0.09 0.07 0.00 -0.51 4.01 3.48 3jt3A1 TYR 485 H 0.13 0.71 0.15 -0.55 8.29 8.73 3jt3A1 TYR 485 HA 0.03 0.13 0.90 -0.75 4.56 4.86 3jt3A1 TYR 485 HB2 0.02 -0.04 0.04 -0.04 3.06 3.04 3jt3A1 TYR 485 HB3 0.02 0.08 0.03 -0.04 2.98 3.07 3jt3A1 TYR 485 HD2 0.05 0.14 -0.11 -0.04 7.15 7.19 3jt3A1 TYR 485 HE2 0.13 0.10 -0.08 -0.04 6.85 6.96 3jt3A1 LYS 486 H 0.07 0.12 0.11 -0.55 8.42 8.17 3jt3A1 LYS 486 HA 0.04 0.18 0.77 -0.75 4.32 4.56 3jt3A1 LYS 486 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 3jt3A1 LYS 486 HB3 0.03 0.06 -0.02 -0.04 1.79 1.82 3jt3A1 LYS 486 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 3jt3A1 LYS 486 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 3jt3A1 LYS 486 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 3jt3A1 LYS 486 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 3jt3A1 LYS 486 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 3jt3A1 LYS 486 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 3jt3A1 GLN 487 H 0.03 0.55 0.14 -0.55 8.47 8.64 3jt3A1 GLN 487 HA 0.02 0.28 0.92 -0.75 4.36 4.83 3jt3A1 GLN 487 HB2 0.02 0.00 -0.11 -0.04 2.15 2.02 3jt3A1 GLN 487 HB3 0.01 -0.12 0.03 -0.04 2.02 1.90 3jt3A1 GLN 487 HG2 0.01 0.04 -0.08 -0.04 2.40 2.33 3jt3A1 GLN 487 HG3 0.05 0.07 -0.60 -0.04 2.39 1.87 3jt3A1 GLN 487 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 3jt3A1 GLN 487 HE22 -0.03 0.05 -0.07 -0.04 7.69 7.59 3jt3A1 PRO 488 HA 0.00 0.10 0.39 -0.51 4.44 4.43 3jt3A1 PRO 488 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.25 3jt3A1 PRO 488 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 3jt3A1 PRO 488 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 3jt3A1 PRO 488 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 3jt3A1 PRO 488 HD2 0.00 0.11 0.22 -0.04 3.68 3.97 3jt3A1 PRO 488 HD3 0.00 0.21 0.18 -0.04 3.65 4.01 3jt3A1 ASP 489 H 0.00 0.06 -0.45 -0.55 8.40 7.47 3jt3A1 ASP 489 HA 0.00 0.12 0.50 -0.75 4.63 4.50 3jt3A1 ASP 489 HB2 0.00 0.03 0.04 -0.04 2.71 2.73 3jt3A1 ASP 489 HB3 0.01 -0.02 -0.08 -0.04 2.70 2.56 3jt3A1 GLY 490 H 0.01 0.77 -0.34 -0.55 8.43 8.32 3jt3A1 GLY 490 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 3jt3A1 GLY 490 HA3 0.01 0.06 0.55 -0.51 4.01 4.12 3jt3A1 SER 491 H 0.01 -0.05 -0.93 -0.55 8.46 6.95 3jt3A1 SER 491 HA 0.01 0.12 0.45 -0.75 4.49 4.32 3jt3A1 SER 491 HB2 0.01 0.00 0.08 -0.04 3.95 4.01 3jt3A1 SER 491 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 3jt3A1 THR 492 H 0.01 0.22 0.13 -0.55 8.28 8.09 3jt3A1 THR 492 HA 0.03 0.20 0.96 -0.75 4.39 4.83 3jt3A1 THR 492 HB -0.01 0.01 0.05 -0.04 4.32 4.33 3jt3A1 THR 492 HG23 -0.02 0.00 -0.35 -0.04 1.22 0.81 3jt3A1 LEU 493 H 0.08 0.60 0.17 -0.55 8.37 8.67 3jt3A1 LEU 493 HA 0.03 0.14 0.91 -0.75 4.35 4.68 3jt3A1 LEU 493 HB2 0.04 -0.04 -0.06 -0.04 1.64 1.54 3jt3A1 LEU 493 HB3 0.12 0.02 0.04 -0.04 1.64 1.79 3jt3A1 LEU 493 HG 0.15 0.10 -0.49 -0.04 1.64 1.35 3jt3A1 LEU 493 HD13 0.04 -0.07 -0.09 -0.04 0.93 0.77 3jt3A1 LEU 493 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.64 3jt3A1 GLY 494 H 0.01 0.09 0.15 -0.55 8.43 8.14 3jt3A1 GLY 494 HA2 0.03 0.18 0.47 -0.51 4.01 4.18 3jt3A1 GLY 494 HA3 0.08 0.22 0.75 -0.51 4.01 4.56 3jt3A1 ASP 495 H 0.08 0.52 0.11 -0.55 8.40 8.56 3jt3A1 ASP 495 HA -0.57 0.19 0.57 -0.75 4.63 4.06 3jt3A1 ASP 495 HB2 0.52 -0.01 0.07 -0.04 2.71 3.25 3jt3A1 ASP 495 HB3 0.19 0.12 0.05 -0.04 2.70 3.01 3jt3A1 PRO 496 HA -0.03 0.01 0.16 -0.51 4.44 4.07 3jt3A1 PRO 496 HB2 -0.02 0.13 -0.02 -0.04 2.28 2.33 3jt3A1 PRO 496 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 3jt3A1 PRO 496 HG2 -0.07 0.22 -0.12 -0.04 2.03 2.02 3jt3A1 PRO 496 HG3 -0.11 0.07 -0.04 -0.04 2.03 1.91 3jt3A1 PRO 496 HD2 -0.12 -0.07 0.09 -0.04 3.68 3.54 3jt3A1 PRO 496 HD3 -0.46 0.35 0.20 -0.04 3.65 3.71 3jt3A1 ALA 497 H 0.03 0.13 -0.32 -0.55 8.40 7.69 3jt3A1 ALA 497 HA 0.05 0.11 0.51 -0.75 4.34 4.25 3jt3A1 ALA 497 HB3 0.10 0.01 0.06 -0.04 1.41 1.54 3jt3A1 ASN 498 H 0.05 0.57 -0.35 -0.55 8.53 8.25 3jt3A1 ASN 498 HA 0.09 0.12 0.87 -0.75 4.76 5.09 3jt3A1 ASN 498 HB2 0.07 0.24 0.06 -0.04 2.88 3.20 3jt3A1 ASN 498 HB3 0.11 -0.11 0.16 -0.04 2.79 2.91 3jt3A1 ASN 498 HD21 0.15 -0.11 -0.01 -0.04 7.03 7.02 3jt3A1 ASN 498 HD22 0.15 0.42 0.09 -0.04 7.74 8.37 3jt3A1 VAL 499 H 0.02 0.45 -0.33 -0.55 8.24 7.83 3jt3A1 VAL 499 HA -0.06 0.26 0.24 -0.75 4.13 3.82 3jt3A1 VAL 499 HB 0.01 0.04 0.07 -0.04 2.12 2.19 3jt3A1 VAL 499 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 3jt3A1 VAL 499 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 3jt3A1 GLN 500 H 0.02 0.13 -0.25 -0.55 8.47 7.82 3jt3A1 GLN 500 HA -0.06 0.14 0.42 -0.75 4.36 4.10 3jt3A1 GLN 500 HB2 0.02 0.05 0.05 -0.04 2.15 2.23 3jt3A1 GLN 500 HB3 0.03 -0.01 0.06 -0.04 2.02 2.07 3jt3A1 GLN 500 HG2 -0.31 -0.02 -0.22 -0.04 2.40 1.81 3jt3A1 GLN 500 HG3 -0.07 0.02 0.02 -0.04 2.39 2.33 3jt3A1 GLN 500 HE21 0.49 0.01 -0.03 -0.04 6.97 7.40 3jt3A1 GLN 500 HE22 0.05 0.01 -0.05 -0.04 7.69 7.66 3jt3A1 PHE 501 H 0.05 0.13 -0.08 -0.55 8.34 7.89 3jt3A1 PHE 501 HA -0.51 0.07 0.58 -0.75 4.62 4.01 3jt3A1 PHE 501 HB2 -0.11 0.02 0.13 -0.04 3.15 3.15 3jt3A1 PHE 501 HB3 -0.09 0.08 0.15 -0.04 3.06 3.16 3jt3A1 PHE 501 HD2 -0.14 0.01 -0.05 -0.04 7.28 7.06 3jt3A1 PHE 501 HE2 0.12 0.04 -0.15 -0.04 7.38 7.35 3jt3A1 PHE 501 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 3jt3A1 THR 502 H -0.02 0.78 -0.06 -0.55 8.28 8.43 3jt3A1 THR 502 HA -0.29 -0.03 0.30 -0.75 4.39 3.62 3jt3A1 THR 502 HB -0.16 0.40 0.20 -0.04 4.32 4.72 3jt3A1 THR 502 HG23 -0.33 -0.04 -0.03 -0.04 1.22 0.78 3jt3A1 GLU 503 H -0.15 0.19 -0.88 -0.55 8.60 7.21 3jt3A1 GLU 503 HA -0.04 0.06 0.54 -0.75 4.29 4.10 3jt3A1 GLU 503 HB2 -0.13 0.23 0.20 -0.04 2.09 2.35 3jt3A1 GLU 503 HB3 -0.07 -0.06 -0.00 -0.04 1.99 1.82 3jt3A1 GLU 503 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 3jt3A1 GLU 503 HG3 -0.06 0.42 0.18 -0.04 2.34 2.84 3jt3A1 ILE 504 H -0.26 0.40 0.08 -0.55 8.25 7.91 3jt3A1 ILE 504 HA -0.12 0.04 0.38 -0.75 4.18 3.72 3jt3A1 ILE 504 HB -0.36 0.06 0.22 -0.04 1.89 1.77 3jt3A1 ILE 504 HG12 -0.17 -0.01 0.05 -0.04 1.49 1.32 3jt3A1 ILE 504 HG13 -0.37 0.25 0.18 -0.04 1.21 1.23 3jt3A1 ILE 504 HG23 0.17 -0.01 -0.12 -0.04 0.93 0.93 3jt3A1 ILE 504 HD13 -0.92 -0.03 -0.01 -0.04 0.88 -0.13 3jt3A1 CYS 505 H -0.45 0.56 -0.20 -0.55 8.50 7.85 3jt3A1 CYS 505 HA -0.24 0.04 0.42 -0.75 4.58 4.05 3jt3A1 CYS 505 HB2 -0.32 0.14 0.01 -0.04 2.97 2.76 3jt3A1 CYS 505 HB3 -0.33 -0.07 -0.06 -0.04 2.97 2.47 3jt3A1 ILE 506 H -0.01 0.37 -0.21 -0.55 8.25 7.85 3jt3A1 ILE 506 HA 0.14 0.12 0.51 -0.75 4.18 4.20 3jt3A1 ILE 506 HB 0.04 0.09 0.23 -0.04 1.89 2.21 3jt3A1 ILE 506 HG12 0.30 -0.03 0.03 -0.04 1.49 1.74 3jt3A1 ILE 506 HG13 0.25 0.30 0.20 -0.04 1.21 1.92 3jt3A1 ILE 506 HG23 0.03 0.01 -0.01 -0.04 0.93 0.92 3jt3A1 ILE 506 HD13 0.24 -0.04 0.04 -0.04 0.88 1.09 3jt3A1 GLN 507 H -0.06 0.87 -0.03 -0.55 8.47 8.72 3jt3A1 GLN 507 HA -0.06 -0.01 0.43 -0.75 4.36 3.97 3jt3A1 GLN 507 HB2 -0.08 -0.06 0.06 -0.04 2.15 2.03 3jt3A1 GLN 507 HB3 -0.09 0.09 0.14 -0.04 2.02 2.12 3jt3A1 GLN 507 HG2 -0.17 0.03 -0.04 -0.04 2.40 2.18 3jt3A1 GLN 507 HG3 -0.12 -0.04 0.12 -0.04 2.39 2.31 3jt3A1 GLN 507 HE21 -0.07 -0.04 -0.01 -0.04 6.97 6.81 3jt3A1 GLN 507 HE22 -0.08 0.04 0.02 -0.04 7.69 7.62 3jt3A1 GLN 508 H -0.05 0.13 -1.06 -0.55 8.47 6.94 3jt3A1 GLN 508 HA -0.08 0.13 0.84 -0.75 4.36 4.51 3jt3A1 GLN 508 HB2 -0.09 0.05 0.18 -0.04 2.15 2.25 3jt3A1 GLN 508 HB3 -0.08 -0.15 0.15 -0.04 2.02 1.90 3jt3A1 GLN 508 HG2 -0.06 0.11 -0.12 -0.04 2.40 2.30 3jt3A1 GLN 508 HG3 -0.05 -0.13 -0.09 -0.04 2.39 2.08 3jt3A1 GLN 508 HE21 0.24 -0.03 0.01 -0.04 6.97 7.15 3jt3A1 GLN 508 HE22 0.44 -0.05 -0.04 -0.04 7.69 8.00 3jt3A1 GLY 509 H -0.00 0.49 -0.15 -0.55 8.43 8.22 3jt3A1 GLY 509 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 3jt3A1 GLY 509 HA3 -0.01 0.13 0.90 -0.51 4.01 4.52 3jt3A1 TRP 510 H 0.17 0.41 -0.08 -0.55 7.97 7.92 3jt3A1 TRP 510 HA -0.06 -0.04 0.35 -0.75 4.62 4.11 3jt3A1 TRP 510 HB2 -0.10 0.03 -0.08 -0.04 3.23 3.04 3jt3A1 TRP 510 HB3 -0.06 -0.06 -0.27 -0.04 3.23 2.79 3jt3A1 TRP 510 HD1 -0.05 -0.03 -0.03 -0.04 7.22 7.07 3jt3A1 TRP 510 HE1 0.01 -0.00 -0.05 -0.04 10.20 10.11 3jt3A1 TRP 510 HE3 -0.00 0.03 -0.11 -0.04 7.59 7.46 3jt3A1 TRP 510 HZ2 0.07 0.14 -0.07 -0.04 7.44 7.53 3jt3A1 TRP 510 HZ3 0.10 -0.04 -0.01 -0.04 7.13 7.14 3jt3A1 TRP 510 HH2 0.15 -0.06 -0.11 -0.04 7.19 7.12 3jt3A1 LYS 511 H -0.35 0.11 0.13 -0.55 8.42 7.75 3jt3A1 LYS 511 HA -0.27 0.17 0.86 -0.75 4.32 4.33 3jt3A1 LYS 511 HB2 -0.27 -0.06 0.18 -0.04 1.87 1.69 3jt3A1 LYS 511 HB3 -0.28 0.00 -0.01 -0.04 1.79 1.46 3jt3A1 LYS 511 HG2 -0.14 0.01 0.04 -0.04 1.46 1.33 3jt3A1 LYS 511 HG3 -0.12 0.12 0.00 -0.04 1.46 1.42 3jt3A1 LYS 511 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.58 3jt3A1 LYS 511 HD3 -0.11 -0.04 0.03 -0.04 1.68 1.52 3jt3A1 LYS 511 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.79 3jt3A1 LYS 511 HE3 -0.11 0.03 -0.01 -0.04 2.99 2.85 3jt3A1 ALA 512 H -0.39 0.25 -0.09 -0.55 8.40 7.63 3jt3A1 ALA 512 HA -1.78 0.11 0.53 -0.75 4.34 2.45 3jt3A1 ALA 512 HB3 0.09 -0.00 0.07 -0.04 1.41 1.53 3jt3A1 PRO 513 HA -0.19 0.15 0.52 -0.51 4.44 4.41 3jt3A1 PRO 513 HB2 -0.04 -0.04 -0.06 -0.04 2.28 2.11 3jt3A1 PRO 513 HB3 -0.09 0.06 0.08 -0.04 2.02 2.03 3jt3A1 PRO 513 HG2 0.07 -0.11 0.00 -0.04 2.03 1.95 3jt3A1 PRO 513 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 3jt3A1 PRO 513 HD2 -0.57 0.02 0.23 -0.04 3.68 3.32 3jt3A1 PRO 513 HD3 -0.53 0.35 0.21 -0.04 3.65 3.64 3jt3A1 ARG 514 H -0.23 -0.02 -0.49 -0.55 8.46 7.16 3jt3A1 ARG 514 HA -1.23 0.01 0.20 -0.75 4.34 2.57 3jt3A1 ARG 514 HB2 -0.29 0.11 -0.28 -0.04 1.90 1.41 3jt3A1 ARG 514 HB3 -0.46 -0.02 0.10 -0.04 1.80 1.39 3jt3A1 ARG 514 HG2 -0.85 -0.04 -0.04 -0.04 1.67 0.70 3jt3A1 ARG 514 HG3 -0.32 0.17 -0.15 -0.04 1.67 1.33 3jt3A1 ARG 514 HD2 -0.14 0.00 -0.02 -0.04 3.22 3.02 3jt3A1 ARG 514 HD3 -0.19 0.00 -0.04 -0.04 3.22 2.95 3jt3A1 GLY 515 H 0.01 -0.05 -0.30 -0.55 8.43 7.55 3jt3A1 GLY 515 HA2 -0.02 0.25 0.67 -0.51 4.01 4.40 3jt3A1 GLY 515 HA3 0.04 -0.02 0.27 -0.51 4.01 3.79 3jt3A1 ARG 516 H 0.09 0.17 0.10 -0.55 8.46 8.26 3jt3A1 ARG 516 HA 0.01 0.11 0.32 -0.75 4.34 4.03 3jt3A1 ARG 516 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 3jt3A1 ARG 516 HB3 0.08 0.06 0.09 -0.04 1.80 1.98 3jt3A1 ARG 516 HG2 -0.90 0.02 -0.00 -0.04 1.67 0.74 3jt3A1 ARG 516 HG3 -0.04 -0.11 0.15 -0.04 1.67 1.63 3jt3A1 ARG 516 HD2 0.09 -0.02 0.05 -0.04 3.22 3.29 3jt3A1 ARG 516 HD3 0.24 0.10 0.03 -0.04 3.22 3.55 3jt3A1 PHE 517 H 0.15 0.04 -0.14 -0.55 8.34 7.85 3jt3A1 PHE 517 HA -0.32 0.19 0.82 -0.75 4.62 4.56 3jt3A1 PHE 517 HB2 -0.18 0.00 0.10 -0.04 3.15 3.03 3jt3A1 PHE 517 HB3 -0.89 0.01 0.08 -0.04 3.06 2.21 3jt3A1 PHE 517 HD2 -0.70 -0.06 -0.01 -0.04 7.28 6.46 3jt3A1 PHE 517 HE2 -0.04 0.07 0.05 -0.04 7.38 7.43 3jt3A1 PHE 517 HZ -0.12 -0.01 0.03 -0.04 7.32 7.18 3jt3A1 ASP 518 H 0.29 0.21 -0.16 -0.55 8.40 8.19 3jt3A1 ASP 518 HA 0.31 0.15 0.56 -0.75 4.63 4.90 3jt3A1 ASP 518 HB2 0.53 -0.06 0.09 -0.04 2.71 3.23 3jt3A1 ASP 518 HB3 0.51 0.14 -0.03 -0.04 2.70 3.28 3jt3A1 VAL 519 H 0.31 0.18 0.14 -0.55 8.24 8.32 3jt3A1 VAL 519 HA 0.09 0.06 0.41 -0.75 4.13 3.94 3jt3A1 VAL 519 HB 0.15 -0.02 0.13 -0.04 2.12 2.33 3jt3A1 VAL 519 HG13 -0.05 0.05 -0.05 -0.04 0.97 0.88 3jt3A1 VAL 519 HG23 0.13 0.00 0.00 -0.04 0.95 1.05 3jt3A1 LEU 520 H -0.06 0.51 0.37 -0.55 8.37 8.65 3jt3A1 LEU 520 HA -0.62 0.01 0.37 -0.75 4.35 3.37 3jt3A1 LEU 520 HB2 -0.08 -0.03 0.07 -0.04 1.64 1.56 3jt3A1 LEU 520 HB3 -0.19 0.13 0.00 -0.04 1.64 1.54 3jt3A1 LEU 520 HG -0.05 0.01 -0.23 -0.04 1.64 1.33 3jt3A1 LEU 520 HD13 0.22 -0.03 -0.13 -0.04 0.93 0.96 3jt3A1 LEU 520 HD23 -0.48 -0.03 0.00 -0.04 0.89 0.34 3jt3A1 PRO 521 HA -0.11 0.09 0.59 -0.51 4.44 4.50 3jt3A1 PRO 521 HB2 -0.27 -0.02 0.02 -0.04 2.28 1.97 3jt3A1 PRO 521 HB3 -0.51 -0.01 0.03 -0.04 2.02 1.50 3jt3A1 PRO 521 HG2 -0.59 0.02 -0.04 -0.04 2.03 1.38 3jt3A1 PRO 521 HG3 -1.32 -0.01 0.01 -0.04 2.03 0.66 3jt3A1 PRO 521 HD2 -0.92 0.04 0.16 -0.04 3.68 2.93 3jt3A1 PRO 521 HD3 -2.67 0.12 0.16 -0.04 3.65 1.22 3jt3A1 LEU 522 H 0.03 0.57 0.41 -0.55 8.37 8.83 3jt3A1 LEU 522 HA 0.08 0.10 0.63 -0.75 4.35 4.41 3jt3A1 LEU 522 HB2 0.16 -0.00 0.12 -0.04 1.64 1.87 3jt3A1 LEU 522 HB3 0.10 -0.07 0.01 -0.04 1.64 1.64 3jt3A1 LEU 522 HG 0.07 0.07 0.08 -0.04 1.64 1.81 3jt3A1 LEU 522 HD13 0.21 -0.02 -0.03 -0.04 0.93 1.05 3jt3A1 LEU 522 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 3jt3A1 LEU 523 H 0.14 0.12 0.05 -0.55 8.37 8.13 3jt3A1 LEU 523 HA -0.07 0.28 0.60 -0.75 4.35 4.40 3jt3A1 LEU 523 HB2 0.16 0.05 -0.18 -0.04 1.64 1.63 3jt3A1 LEU 523 HB3 0.20 -0.12 0.10 -0.04 1.64 1.78 3jt3A1 LEU 523 HG -0.19 0.03 -0.20 -0.04 1.64 1.23 3jt3A1 LEU 523 HD13 0.02 0.00 -0.17 -0.04 0.93 0.74 3jt3A1 LEU 523 HD23 -0.43 0.01 -0.37 -0.04 0.89 0.06 3jt3A1 LEU 524 H -0.03 0.48 0.21 -0.55 8.37 8.49 3jt3A1 LEU 524 HA -0.03 0.24 0.98 -0.75 4.35 4.78 3jt3A1 LEU 524 HB2 0.05 -0.04 0.07 -0.04 1.64 1.67 3jt3A1 LEU 524 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.51 3jt3A1 LEU 524 HG 0.12 0.05 -0.26 -0.04 1.64 1.51 3jt3A1 LEU 524 HD13 -0.16 0.00 -0.17 -0.04 0.93 0.56 3jt3A1 LEU 524 HD23 0.02 0.04 -0.26 -0.04 0.89 0.66 3jt3A1 GLN 525 H -0.04 0.58 0.30 -0.55 8.47 8.77 3jt3A1 GLN 525 HA -0.22 0.19 0.81 -0.75 4.36 4.38 3jt3A1 GLN 525 HB2 -0.24 -0.02 -0.13 -0.04 2.15 1.72 3jt3A1 GLN 525 HB3 0.14 0.02 0.17 -0.04 2.02 2.31 3jt3A1 GLN 525 HG2 -0.16 -0.15 -0.35 -0.04 2.40 1.70 3jt3A1 GLN 525 HG3 -0.30 0.67 -0.12 -0.04 2.39 2.59 3jt3A1 GLN 525 HE21 0.03 -0.07 -0.20 -0.04 6.97 6.69 3jt3A1 GLN 525 HE22 -0.05 0.19 -0.17 -0.04 7.69 7.63 3jt3A1 ALA 526 H -0.22 0.28 0.07 -0.55 8.40 7.99 3jt3A1 ALA 526 HA -0.93 0.15 0.83 -0.75 4.34 3.64 3jt3A1 ALA 526 HB3 -0.22 0.02 -0.28 -0.04 1.41 0.89 3jt3A1 ASN 527 H -2.16 0.17 -0.08 -0.55 8.53 5.92 3jt3A1 ASN 527 HA -0.30 0.25 0.15 -0.75 4.76 4.11 3jt3A1 ASN 527 HB2 -0.23 -0.01 -0.14 -0.04 2.88 2.46 3jt3A1 ASN 527 HB3 -0.17 0.05 0.02 -0.04 2.79 2.65 3jt3A1 ASN 527 HD21 0.22 -0.03 0.06 -0.04 7.03 7.24 3jt3A1 ASN 527 HD22 0.24 0.01 0.07 -0.04 7.74 8.02 3jt3A1 GLY 528 H -0.28 0.16 -1.04 -0.55 8.43 6.73 3jt3A1 GLY 528 HA2 -0.07 0.01 0.09 -0.51 4.01 3.52 3jt3A1 GLY 528 HA3 -0.11 0.18 0.39 -0.51 4.01 3.95 3jt3A1 ASN 529 H -0.20 0.66 -0.18 -0.55 8.53 8.27 3jt3A1 ASN 529 HA -0.05 0.10 0.52 -0.75 4.76 4.57 3jt3A1 ASN 529 HB2 -0.14 -0.08 0.12 -0.04 2.88 2.75 3jt3A1 ASN 529 HB3 -0.07 -0.04 0.17 -0.04 2.79 2.81 3jt3A1 ASN 529 HD21 -0.09 -0.04 -0.02 -0.04 7.03 6.85 3jt3A1 ASN 529 HD22 -0.12 -0.06 0.00 -0.04 7.74 7.51 3jt3A1 ASP 530 H -0.03 0.05 0.17 -0.55 8.40 8.04 3jt3A1 ASP 530 HA -0.37 0.10 0.54 -0.75 4.63 4.15 3jt3A1 ASP 530 HB2 0.03 -0.08 0.12 -0.04 2.71 2.74 3jt3A1 ASP 530 HB3 0.14 0.12 0.06 -0.04 2.70 2.97 3jt3A1 PRO 531 HA -0.34 0.31 0.55 -0.51 4.44 4.45 3jt3A1 PRO 531 HB2 -0.89 -0.10 -0.33 -0.04 2.28 0.92 3jt3A1 PRO 531 HB3 -1.12 0.00 -0.29 -0.04 2.02 0.58 3jt3A1 PRO 531 HG2 -0.80 0.02 -0.09 -0.04 2.03 1.13 3jt3A1 PRO 531 HG3 -2.69 0.02 -0.08 -0.04 2.03 -0.76 3jt3A1 PRO 531 HD2 -0.53 0.07 0.15 -0.04 3.68 3.33 3jt3A1 PRO 531 HD3 -1.03 0.18 0.15 -0.04 3.65 2.90 3jt3A1 GLU 532 H -0.19 0.28 0.33 -0.55 8.60 8.47 3jt3A1 GLU 532 HA -0.21 0.25 1.05 -0.75 4.29 4.63 3jt3A1 GLU 532 HB2 -0.08 -0.14 0.07 -0.04 2.09 1.90 3jt3A1 GLU 532 HB3 -0.43 0.07 0.01 -0.04 1.99 1.61 3jt3A1 GLU 532 HG2 -0.12 0.12 -0.16 -0.04 2.34 2.13 3jt3A1 GLU 532 HG3 -0.11 0.08 -0.22 -0.04 2.34 2.05 3jt3A1 LEU 533 H -0.29 0.16 0.17 -0.55 8.37 7.86 3jt3A1 LEU 533 HA -0.18 0.33 0.60 -0.75 4.35 4.34 3jt3A1 LEU 533 HB2 -0.19 0.01 0.10 -0.04 1.64 1.52 3jt3A1 LEU 533 HB3 -0.13 -0.05 0.01 -0.04 1.64 1.42 3jt3A1 LEU 533 HG -0.15 0.04 0.00 -0.04 1.64 1.50 3jt3A1 LEU 533 HD13 0.03 0.05 -0.08 -0.04 0.93 0.88 3jt3A1 LEU 533 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.49 3jt3A1 PHE 534 H -0.06 0.35 0.26 -0.55 8.34 8.34 3jt3A1 PHE 534 HA -0.29 0.08 0.48 -0.75 4.62 4.13 3jt3A1 PHE 534 HB2 -0.27 -0.08 -0.01 -0.04 3.15 2.75 3jt3A1 PHE 534 HB3 -1.09 0.01 -0.10 -0.04 3.06 1.83 3jt3A1 PHE 534 HD2 -0.50 0.00 -0.16 -0.04 7.28 6.58 3jt3A1 PHE 534 HE2 -0.52 -0.07 -0.08 -0.04 7.38 6.66 3jt3A1 PHE 534 HZ -0.79 -0.20 -0.19 -0.04 7.32 6.10 3jt3A1 GLN 535 H -0.05 0.18 0.08 -0.55 8.47 8.13 3jt3A1 GLN 535 HA 0.09 0.13 0.86 -0.75 4.36 4.69 3jt3A1 GLN 535 HB2 0.13 -0.03 0.04 -0.04 2.15 2.24 3jt3A1 GLN 535 HB3 0.09 -0.02 0.12 -0.04 2.02 2.16 3jt3A1 GLN 535 HG2 0.14 -0.04 -0.03 -0.04 2.40 2.44 3jt3A1 GLN 535 HG3 0.14 0.17 -0.17 -0.04 2.39 2.48 3jt3A1 GLN 535 HE21 0.17 0.24 -0.26 -0.04 6.97 7.08 3jt3A1 GLN 535 HE22 0.12 -0.03 -0.01 -0.04 7.69 7.73 3jt3A1 ILE 536 H 0.15 0.18 0.13 -0.55 8.25 8.16 3jt3A1 ILE 536 HA 0.40 0.04 0.43 -0.75 4.18 4.29 3jt3A1 ILE 536 HB 0.08 -0.01 -0.02 -0.04 1.89 1.90 3jt3A1 ILE 536 HG12 0.17 -0.04 0.02 -0.04 1.49 1.59 3jt3A1 ILE 536 HG13 0.10 0.02 0.14 -0.04 1.21 1.42 3jt3A1 ILE 536 HG23 0.05 0.02 -0.17 -0.04 0.93 0.79 3jt3A1 ILE 536 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 3jt3A1 PRO 537 HA 0.11 0.12 0.47 -0.51 4.44 4.63 3jt3A1 PRO 537 HB2 0.06 -0.06 0.06 -0.04 2.28 2.30 3jt3A1 PRO 537 HB3 0.08 0.03 0.10 -0.04 2.02 2.19 3jt3A1 PRO 537 HG2 0.05 0.03 0.08 -0.04 2.03 2.15 3jt3A1 PRO 537 HG3 0.16 0.05 0.10 -0.04 2.03 2.30 3jt3A1 PRO 537 HD2 0.15 0.02 0.20 -0.04 3.68 4.02 3jt3A1 PRO 537 HD3 0.52 0.22 0.21 -0.04 3.65 4.55 3jt3A1 PRO 538 HA 0.07 0.09 0.44 -0.51 4.44 4.53 3jt3A1 PRO 538 HB2 0.05 -0.02 0.05 -0.04 2.28 2.33 3jt3A1 PRO 538 HB3 0.07 0.05 0.09 -0.04 2.02 2.19 3jt3A1 PRO 538 HG2 0.07 0.00 0.10 -0.04 2.03 2.16 3jt3A1 PRO 538 HG3 0.08 0.06 0.10 -0.04 2.03 2.23 3jt3A1 PRO 538 HD2 0.08 0.02 0.23 -0.04 3.68 3.97 3jt3A1 PRO 538 HD3 0.10 0.37 0.12 -0.04 3.65 4.20 3jt3A1 GLU 539 H 0.05 0.08 -0.29 -0.55 8.60 7.89 3jt3A1 GLU 539 HA 0.03 0.11 0.33 -0.75 4.29 4.01 3jt3A1 GLU 539 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 3jt3A1 GLU 539 HB3 0.03 -0.03 0.04 -0.04 1.99 2.00 3jt3A1 GLU 539 HG2 0.03 0.06 -0.26 -0.04 2.34 2.13 3jt3A1 GLU 539 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 3jt3A1 LEU 540 H 0.04 0.76 -0.61 -0.55 8.37 8.02 3jt3A1 LEU 540 HA 0.02 0.14 0.71 -0.75 4.35 4.47 3jt3A1 LEU 540 HB2 0.03 0.12 -0.03 -0.04 1.64 1.73 3jt3A1 LEU 540 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 3jt3A1 LEU 540 HG 0.03 -0.08 -0.07 -0.04 1.64 1.48 3jt3A1 LEU 540 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 3jt3A1 LEU 540 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 3jt3A1 VAL 541 H 0.04 0.32 -0.15 -0.55 8.24 7.90 3jt3A1 VAL 541 HA 0.02 0.03 0.64 -0.75 4.13 4.07 3jt3A1 VAL 541 HB 0.05 0.08 0.20 -0.04 2.12 2.40 3jt3A1 VAL 541 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 3jt3A1 VAL 541 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 3jt3A1 LEU 542 H 0.04 0.22 0.10 -0.55 8.37 8.18 3jt3A1 LEU 542 HA 0.02 0.12 0.52 -0.75 4.35 4.25 3jt3A1 LEU 542 HB2 0.02 0.06 0.01 -0.04 1.64 1.69 3jt3A1 LEU 542 HB3 0.04 -0.07 0.16 -0.04 1.64 1.74 3jt3A1 LEU 542 HG -0.03 -0.10 -0.30 -0.04 1.64 1.17 3jt3A1 LEU 542 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.83 3jt3A1 LEU 542 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 3jt3A1 GLU 543 H 0.01 0.27 0.23 -0.55 8.60 8.56 3jt3A1 GLU 543 HA 0.06 0.09 1.04 -0.75 4.29 4.73 3jt3A1 GLU 543 HB2 0.05 0.02 -0.01 -0.04 2.09 2.11 3jt3A1 GLU 543 HB3 0.07 -0.00 -0.15 -0.04 1.99 1.86 3jt3A1 GLU 543 HG2 0.19 -0.09 -0.30 -0.04 2.34 2.10 3jt3A1 GLU 543 HG3 0.10 0.06 -0.51 -0.04 2.34 1.96 3jt3A1 VAL 544 H -0.01 0.86 0.31 -0.55 8.24 8.86 3jt3A1 VAL 544 HA -0.11 0.26 0.96 -0.75 4.13 4.48 3jt3A1 VAL 544 HB -0.24 -0.12 0.01 -0.04 2.12 1.74 3jt3A1 VAL 544 HG13 -0.10 0.03 -0.29 -0.04 0.97 0.56 3jt3A1 VAL 544 HG23 -0.85 0.01 -0.22 -0.04 0.95 -0.15 3jt3A1 PRO 545 HA -0.02 0.15 0.84 -0.51 4.44 4.90 3jt3A1 PRO 545 HB2 0.01 0.01 -0.06 -0.04 2.28 2.20 3jt3A1 PRO 545 HB3 -0.02 0.02 0.05 -0.04 2.02 2.04 3jt3A1 PRO 545 HG2 -0.01 0.00 0.08 -0.04 2.03 2.07 3jt3A1 PRO 545 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 3jt3A1 PRO 545 HD2 -0.05 0.14 0.24 -0.04 3.68 3.97 3jt3A1 PRO 545 HD3 -0.03 0.15 0.01 -0.04 3.65 3.74 3jt3A1 ILE 546 H 0.03 0.79 0.27 -0.55 8.25 8.78 3jt3A1 ILE 546 HA 0.17 0.12 0.75 -0.75 4.18 4.47 3jt3A1 ILE 546 HB 0.11 -0.02 -0.02 -0.04 1.89 1.92 3jt3A1 ILE 546 HG12 0.22 0.04 -0.31 -0.04 1.49 1.39 3jt3A1 ILE 546 HG13 0.40 -0.07 -0.23 -0.04 1.21 1.27 3jt3A1 ILE 546 HG23 0.42 -0.01 -0.27 -0.04 0.93 1.03 3jt3A1 ILE 546 HD13 0.32 0.02 -0.26 -0.04 0.88 0.91 3jt3A1 ARG 547 H 0.19 0.25 0.14 -0.55 8.46 8.49 3jt3A1 ARG 547 HA 0.38 0.13 0.70 -0.75 4.34 4.79 3jt3A1 ARG 547 HB2 0.15 -0.00 0.08 -0.04 1.90 2.09 3jt3A1 ARG 547 HB3 0.13 0.03 -0.07 -0.04 1.80 1.85 3jt3A1 ARG 547 HG2 0.29 -0.02 -0.17 -0.04 1.67 1.72 3jt3A1 ARG 547 HG3 0.16 0.02 -0.09 -0.04 1.67 1.71 3jt3A1 ARG 547 HD2 0.06 -0.01 -0.18 -0.04 3.22 3.05 3jt3A1 ARG 547 HD3 0.09 0.03 0.03 -0.04 3.22 3.32 3jt3A1 HIS 548 H 0.13 0.20 0.12 -0.55 8.41 8.31 3jt3A1 HIS 548 HA -0.37 0.26 0.96 -0.75 4.63 4.73 3jt3A1 HIS 548 HB2 -1.21 0.04 0.01 -0.04 3.26 2.07 3jt3A1 HIS 548 HB3 -0.49 0.02 0.14 -0.04 3.20 2.83 3jt3A1 HIS 548 HD2 -0.87 0.07 -0.10 -0.04 6.97 6.03 3jt3A1 HIS 548 HE1 -0.75 0.09 -0.02 -0.04 7.75 7.02 3jt3A1 PRO 549 HA -0.64 0.17 0.37 -0.51 4.44 3.83 3jt3A1 PRO 549 HB2 -0.56 0.03 0.04 -0.04 2.28 1.74 3jt3A1 PRO 549 HB3 -1.76 0.08 0.06 -0.04 2.02 0.36 3jt3A1 PRO 549 HG2 -0.70 -0.01 -0.02 -0.04 2.03 1.25 3jt3A1 PRO 549 HG3 -0.75 0.10 0.02 -0.04 2.03 1.35 3jt3A1 PRO 549 HD2 -2.11 0.00 0.13 -0.04 3.68 1.65 3jt3A1 PRO 549 HD3 -0.94 0.25 0.12 -0.04 3.65 3.04 3jt3A1 LYS 550 H 0.28 -0.13 -0.36 -0.55 8.42 7.66 3jt3A1 LYS 550 HA -0.10 0.26 0.59 -0.75 4.32 4.32 3jt3A1 LYS 550 HB2 -0.31 0.00 -0.02 -0.04 1.87 1.51 3jt3A1 LYS 550 HB3 -0.11 0.00 0.02 -0.04 1.79 1.66 3jt3A1 LYS 550 HG2 -0.09 0.05 0.09 -0.04 1.46 1.48 3jt3A1 LYS 550 HG3 -0.18 0.04 -0.50 -0.04 1.46 0.78 3jt3A1 LYS 550 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 3jt3A1 LYS 550 HD3 -0.09 0.02 -0.05 -0.04 1.68 1.51 3jt3A1 LYS 550 HE2 -0.13 0.00 -0.06 -0.04 2.99 2.75 3jt3A1 LYS 550 HE3 -0.23 0.00 -0.07 -0.04 2.99 2.65 3jt3A1 PHE 551 H -0.62 -0.01 -0.03 -0.55 8.34 7.12 3jt3A1 PHE 551 HA -0.39 0.18 0.88 -0.75 4.62 4.53 3jt3A1 PHE 551 HB2 -1.18 -0.04 0.17 -0.04 3.15 2.06 3jt3A1 PHE 551 HB3 -2.20 0.02 0.04 -0.04 3.06 0.88 3jt3A1 PHE 551 HD2 -0.41 0.05 -0.20 -0.04 7.28 6.67 3jt3A1 PHE 551 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.26 3jt3A1 PHE 551 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 3jt3A1 ASP 552 H -0.02 0.38 0.12 -0.55 8.40 8.33 3jt3A1 ASP 552 HA -0.00 0.12 0.40 -0.75 4.63 4.39 3jt3A1 ASP 552 HB2 0.05 0.09 0.14 -0.04 2.71 2.95 3jt3A1 ASP 552 HB3 0.10 -0.02 0.07 -0.04 2.70 2.81 3jt3A1 TRP 553 H -0.02 0.11 -0.15 -0.55 7.97 7.36 3jt3A1 TRP 553 HA 0.06 0.09 0.37 -0.75 4.62 4.39 3jt3A1 TRP 553 HB2 0.02 0.04 0.06 -0.04 3.23 3.31 3jt3A1 TRP 553 HB3 0.02 0.02 0.08 -0.04 3.23 3.31 3jt3A1 TRP 553 HD1 -0.04 0.00 0.04 -0.04 7.22 7.18 3jt3A1 TRP 553 HE1 -0.56 0.04 -0.03 -0.04 10.20 9.61 3jt3A1 TRP 553 HE3 0.04 -0.01 -0.56 -0.04 7.59 7.02 3jt3A1 TRP 553 HZ2 -0.54 0.01 -0.16 -0.04 7.44 6.70 3jt3A1 TRP 553 HZ3 0.08 0.01 -0.07 -0.04 7.13 7.10 3jt3A1 TRP 553 HH2 0.22 -0.00 -0.04 -0.04 7.19 7.33 3jt3A1 PHE 554 H -0.45 0.47 -0.60 -0.55 8.34 7.21 3jt3A1 PHE 554 HA -0.21 0.02 0.23 -0.75 4.62 3.90 3jt3A1 PHE 554 HB2 -0.60 0.03 0.16 -0.04 3.15 2.70 3jt3A1 PHE 554 HB3 -0.15 -0.14 0.12 -0.04 3.06 2.86 3jt3A1 PHE 554 HD2 -0.26 -0.00 -0.26 -0.04 7.28 6.71 3jt3A1 PHE 554 HE2 0.11 -0.01 -0.16 -0.04 7.38 7.28 3jt3A1 PHE 554 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.27 3jt3A1 LYS 555 H 0.10 0.24 -0.06 -0.55 8.42 8.15 3jt3A1 LYS 555 HA 0.03 0.23 0.54 -0.75 4.32 4.37 3jt3A1 LYS 555 HB2 0.05 0.01 0.05 -0.04 1.87 1.94 3jt3A1 LYS 555 HB3 0.08 -0.02 0.14 -0.04 1.79 1.95 3jt3A1 LYS 555 HG2 0.09 0.09 0.06 -0.04 1.46 1.66 3jt3A1 LYS 555 HG3 0.06 0.00 -0.22 -0.04 1.46 1.27 3jt3A1 LYS 555 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.65 3jt3A1 LYS 555 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 3jt3A1 LYS 555 HE2 0.06 0.06 0.08 -0.04 2.99 3.15 3jt3A1 LYS 555 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 3jt3A1 ASP 556 H 0.12 0.32 -0.31 -0.55 8.40 7.98 3jt3A1 ASP 556 HA 0.05 0.03 0.41 -0.75 4.63 4.37 3jt3A1 ASP 556 HB2 0.21 0.30 0.11 -0.04 2.71 3.28 3jt3A1 ASP 556 HB3 0.09 -0.04 0.05 -0.04 2.70 2.76 3jt3A1 LEU 557 H -0.02 0.49 -0.45 -0.55 8.37 7.84 3jt3A1 LEU 557 HA 0.01 0.06 0.53 -0.75 4.35 4.18 3jt3A1 LEU 557 HB2 -0.31 0.11 0.09 -0.04 1.64 1.49 3jt3A1 LEU 557 HB3 -0.14 -0.07 0.06 -0.04 1.64 1.45 3jt3A1 LEU 557 HG 0.13 0.04 0.00 -0.04 1.64 1.78 3jt3A1 LEU 557 HD13 -0.36 -0.01 0.02 -0.04 0.93 0.53 3jt3A1 LEU 557 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.82 3jt3A1 GLY 558 H -0.03 0.45 -0.20 -0.55 8.43 8.10 3jt3A1 GLY 558 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 3jt3A1 GLY 558 HA3 0.04 0.03 0.32 -0.51 4.01 3.89 3jt3A1 LEU 559 H -0.12 0.12 -0.05 -0.55 8.37 7.77 3jt3A1 LEU 559 HA -0.25 0.16 0.64 -0.75 4.35 4.14 3jt3A1 LEU 559 HB2 -0.17 -0.03 0.04 -0.04 1.64 1.44 3jt3A1 LEU 559 HB3 -0.23 0.00 -0.01 -0.04 1.64 1.36 3jt3A1 LEU 559 HG -0.23 -0.03 -0.22 -0.04 1.64 1.12 3jt3A1 LEU 559 HD13 -0.58 -0.02 -0.06 -0.04 0.93 0.24 3jt3A1 LEU 559 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 3jt3A1 LYS 560 H -0.97 0.28 0.23 -0.55 8.42 7.40 3jt3A1 LYS 560 HA -0.01 0.24 0.70 -0.75 4.32 4.49 3jt3A1 LYS 560 HB2 -0.07 0.06 -0.07 -0.04 1.87 1.74 3jt3A1 LYS 560 HB3 -0.21 0.01 -0.09 -0.04 1.79 1.46 3jt3A1 LYS 560 HG2 -1.08 -0.01 -0.01 -0.04 1.46 0.32 3jt3A1 LYS 560 HG3 -0.44 -0.05 -0.17 -0.04 1.46 0.76 3jt3A1 LYS 560 HD2 -0.01 0.00 -0.12 -0.04 1.69 1.52 3jt3A1 LYS 560 HD3 -0.10 0.02 -0.12 -0.04 1.68 1.44 3jt3A1 LYS 560 HE2 -0.15 0.02 -0.05 -0.04 2.99 2.77 3jt3A1 LYS 560 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3jt3A1 TRP 561 H 0.27 0.49 0.22 -0.55 7.97 8.40 3jt3A1 TRP 561 HA 0.30 0.14 0.44 -0.75 4.62 4.74 3jt3A1 TRP 561 HB2 0.03 -0.04 -0.08 -0.04 3.23 3.09 3jt3A1 TRP 561 HB3 0.10 0.06 -0.05 -0.04 3.23 3.30 3jt3A1 TRP 561 HD1 -0.55 0.24 -0.01 -0.04 7.22 6.86 3jt3A1 TRP 561 HE1 -0.52 -0.00 -0.03 -0.04 10.20 9.61 3jt3A1 TRP 561 HE3 0.25 0.23 0.13 -0.04 7.59 8.16 3jt3A1 TRP 561 HZ2 0.12 -0.01 0.03 -0.04 7.44 7.54 3jt3A1 TRP 561 HZ3 -0.00 0.05 0.02 -0.04 7.13 7.15 3jt3A1 TRP 561 HH2 0.42 -0.01 0.04 -0.04 7.19 7.60 3jt3A1 TYR 562 H -0.94 0.10 0.07 -0.55 8.29 6.97 3jt3A1 TYR 562 HA 0.04 0.21 0.83 -0.75 4.56 4.88 3jt3A1 TYR 562 HB2 -0.05 0.02 0.01 -0.04 3.06 3.00 3jt3A1 TYR 562 HB3 -0.20 -0.00 -0.05 -0.04 2.98 2.69 3jt3A1 TYR 562 HD2 -0.65 -0.03 -0.27 -0.04 7.15 6.16 3jt3A1 TYR 562 HE2 -0.49 -0.10 -0.08 -0.04 6.85 6.13 3jt3A1 GLY 563 H 0.19 0.80 0.31 -0.55 8.43 9.18 3jt3A1 GLY 563 HA2 0.47 0.05 0.39 -0.51 4.01 4.40 3jt3A1 GLY 563 HA3 0.17 0.07 0.30 -0.51 4.01 4.03 3jt3A1 LEU 564 H 0.35 0.06 -0.15 -0.55 8.37 8.08 3jt3A1 LEU 564 HA 0.19 0.34 0.83 -0.75 4.35 4.95 3jt3A1 LEU 564 HB2 0.12 0.01 -0.04 -0.04 1.64 1.70 3jt3A1 LEU 564 HB3 0.07 -0.10 0.08 -0.04 1.64 1.65 3jt3A1 LEU 564 HG 0.04 -0.02 -0.43 -0.04 1.64 1.20 3jt3A1 LEU 564 HD13 0.15 0.05 -0.15 -0.04 0.93 0.93 3jt3A1 LEU 564 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.80 3jt3A1 PRO 565 HA 0.05 0.10 0.68 -0.51 4.44 4.76 3jt3A1 PRO 565 HB2 -0.31 -0.00 -0.07 -0.04 2.28 1.86 3jt3A1 PRO 565 HB3 -1.04 0.01 -0.01 -0.04 2.02 0.94 3jt3A1 PRO 565 HG2 -0.22 -0.10 -0.11 -0.04 2.03 1.57 3jt3A1 PRO 565 HG3 -0.69 -0.05 -0.19 -0.04 2.03 1.06 3jt3A1 PRO 565 HD2 0.04 0.29 0.17 -0.04 3.68 4.13 3jt3A1 PRO 565 HD3 -0.06 0.34 0.11 -0.04 3.65 4.00 3jt3A1 ALA 566 H -0.12 0.15 0.05 -0.55 8.40 7.94 3jt3A1 ALA 566 HA -0.23 0.35 1.08 -0.75 4.34 4.79 3jt3A1 ALA 566 HB3 -0.18 -0.03 -0.17 -0.04 1.41 0.99 3jt3A1 VAL 567 H -0.66 0.50 0.31 -0.55 8.24 7.84 3jt3A1 VAL 567 HA -0.30 0.08 0.53 -0.75 4.13 3.68 3jt3A1 VAL 567 HB -1.41 0.05 0.17 -0.04 2.12 0.88 3jt3A1 VAL 567 HG13 -0.30 -0.00 -0.05 -0.04 0.97 0.57 3jt3A1 VAL 567 HG23 -0.17 -0.00 -0.02 -0.04 0.95 0.72 3jt3A1 SER 568 H -0.20 0.68 0.36 -0.55 8.46 8.74 3jt3A1 SER 568 HA -0.18 0.10 0.88 -0.75 4.49 4.54 3jt3A1 SER 568 HB2 -0.07 -0.06 -0.04 -0.04 3.95 3.75 3jt3A1 SER 568 HB3 -0.16 -0.09 -0.26 -0.04 3.93 3.38 3jt3A1 ASN 569 H -0.11 0.01 0.11 -0.55 8.53 8.00 3jt3A1 ASN 569 HA -0.02 0.36 0.71 -0.75 4.76 5.05 3jt3A1 ASN 569 HB2 -0.07 0.03 0.21 -0.04 2.88 3.01 3jt3A1 ASN 569 HB3 -0.07 0.12 0.12 -0.04 2.79 2.91 3jt3A1 ASN 569 HD21 0.01 -0.05 0.04 -0.04 7.03 6.98 3jt3A1 ASN 569 HD22 -0.05 0.01 0.07 -0.04 7.74 7.72 3jt3A1 MET 570 H 0.01 -0.01 -0.27 -0.55 8.47 7.65 3jt3A1 MET 570 HA 0.09 0.22 0.76 -0.75 4.52 4.84 3jt3A1 MET 570 HB2 0.26 -0.03 -0.08 -0.04 2.15 2.26 3jt3A1 MET 570 HB3 0.17 0.06 0.03 -0.04 2.03 2.25 3jt3A1 MET 570 HG2 0.11 0.06 -0.16 -0.04 2.63 2.61 3jt3A1 MET 570 HG3 0.05 -0.16 -0.14 -0.04 2.56 2.27 3jt3A1 MET 570 HE3 -0.40 0.01 -0.43 -0.04 2.10 1.24 3jt3A1 LEU 571 H 0.12 0.55 0.24 -0.55 8.37 8.73 3jt3A1 LEU 571 HA 0.14 0.27 0.87 -0.75 4.35 4.88 3jt3A1 LEU 571 HB2 0.05 0.06 -0.13 -0.04 1.64 1.57 3jt3A1 LEU 571 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.60 3jt3A1 LEU 571 HG 0.06 -0.01 -0.37 -0.04 1.64 1.27 3jt3A1 LEU 571 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.76 3jt3A1 LEU 571 HD23 0.01 -0.02 -0.52 -0.04 0.89 0.31 3jt3A1 LEU 572 H 0.18 0.66 0.18 -0.55 8.37 8.85 3jt3A1 LEU 572 HA -0.15 0.22 0.76 -0.75 4.35 4.42 3jt3A1 LEU 572 HB2 0.14 0.03 -0.04 -0.04 1.64 1.73 3jt3A1 LEU 572 HB3 0.15 0.04 0.15 -0.04 1.64 1.95 3jt3A1 LEU 572 HG -0.04 -0.08 -0.37 -0.04 1.64 1.10 3jt3A1 LEU 572 HD13 -0.61 0.02 -0.17 -0.04 0.93 0.14 3jt3A1 LEU 572 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 3jt3A1 GLU 573 H -0.17 0.73 0.36 -0.55 8.60 8.98 3jt3A1 GLU 573 HA -0.01 0.40 1.12 -0.75 4.29 5.05 3jt3A1 GLU 573 HB2 -0.04 0.03 -0.14 -0.04 2.09 1.90 3jt3A1 GLU 573 HB3 -0.08 -0.06 0.15 -0.04 1.99 1.96 3jt3A1 GLU 573 HG2 -0.06 -0.14 -0.28 -0.04 2.34 1.82 3jt3A1 GLU 573 HG3 -0.05 0.07 -0.25 -0.04 2.34 2.07 3jt3A1 ILE 574 H -0.01 0.69 0.23 -0.55 8.25 8.61 3jt3A1 ILE 574 HA -0.26 0.13 0.83 -0.75 4.18 4.13 3jt3A1 ILE 574 HB -0.03 -0.00 0.03 -0.04 1.89 1.85 3jt3A1 ILE 574 HG12 -0.21 0.07 -0.12 -0.04 1.49 1.18 3jt3A1 ILE 574 HG13 -0.13 -0.05 -0.67 -0.04 1.21 0.32 3jt3A1 ILE 574 HG23 -0.85 0.01 -0.08 -0.04 0.93 -0.02 3jt3A1 ILE 574 HD13 -0.28 0.01 -0.13 -0.04 0.88 0.44 3jt3A1 GLY 575 H -0.41 0.21 0.08 -0.55 8.43 7.77 3jt3A1 GLY 575 HA2 0.07 0.15 0.23 -0.51 4.01 3.95 3jt3A1 GLY 575 HA3 -0.06 0.03 0.30 -0.51 4.01 3.76 3jt3A1 GLY 576 H -0.04 0.04 -0.54 -0.55 8.43 7.34 3jt3A1 GLY 576 HA2 -0.00 -0.01 0.17 -0.51 4.01 3.66 3jt3A1 GLY 576 HA3 0.06 0.13 0.49 -0.51 4.01 4.19 3jt3A1 LEU 577 H -0.09 0.68 -0.27 -0.55 8.37 8.15 3jt3A1 LEU 577 HA -0.19 0.16 0.75 -0.75 4.35 4.31 3jt3A1 LEU 577 HB2 -0.25 0.01 0.08 -0.04 1.64 1.45 3jt3A1 LEU 577 HB3 -0.59 -0.03 0.02 -0.04 1.64 1.00 3jt3A1 LEU 577 HG -0.29 0.07 -0.13 -0.04 1.64 1.25 3jt3A1 LEU 577 HD13 -0.70 -0.03 -0.07 -0.04 0.93 0.09 3jt3A1 LEU 577 HD23 -0.25 -0.00 -0.02 -0.04 0.89 0.58 3jt3A1 GLU 578 H -0.31 0.22 0.18 -0.55 8.60 8.14 3jt3A1 GLU 578 HA -0.11 0.27 0.80 -0.75 4.29 4.49 3jt3A1 GLU 578 HB2 -0.12 -0.12 0.19 -0.04 2.09 2.01 3jt3A1 GLU 578 HB3 -0.06 0.04 -0.06 -0.04 1.99 1.88 3jt3A1 GLU 578 HG2 -0.08 0.03 -0.29 -0.04 2.34 1.96 3jt3A1 GLU 578 HG3 -0.10 0.06 0.04 -0.04 2.34 2.30 3jt3A1 PHE 579 H 0.14 0.95 0.28 -0.55 8.34 9.15 3jt3A1 PHE 579 HA -0.00 0.08 0.87 -0.75 4.62 4.80 3jt3A1 PHE 579 HB2 -0.03 -0.01 0.21 -0.04 3.15 3.28 3jt3A1 PHE 579 HB3 -0.01 0.09 -0.01 -0.04 3.06 3.10 3jt3A1 PHE 579 HD2 -0.10 0.23 -0.14 -0.04 7.28 7.23 3jt3A1 PHE 579 HE2 -0.16 -0.04 -0.05 -0.04 7.38 7.10 3jt3A1 PHE 579 HZ -0.17 -0.07 -0.04 -0.04 7.32 7.00 3jt3A1 SER 580 H 0.10 0.16 0.09 -0.55 8.46 8.26 3jt3A1 SER 580 HA 0.10 0.08 0.40 -0.75 4.49 4.33 3jt3A1 SER 580 HB2 0.06 0.07 0.08 -0.04 3.95 4.12 3jt3A1 SER 580 HB3 0.05 -0.07 0.03 -0.04 3.93 3.89 3jt3A1 ALA 581 H 0.22 0.06 -0.24 -0.55 8.40 7.90 3jt3A1 ALA 581 HA 0.19 0.21 0.80 -0.75 4.34 4.79 3jt3A1 ALA 581 HB3 0.31 -0.02 -0.14 -0.04 1.41 1.52 3jt3A1 CYS 582 H 0.18 0.24 -0.02 -0.55 8.50 8.35 3jt3A1 CYS 582 HA 0.09 0.30 0.88 -0.75 4.58 5.10 3jt3A1 CYS 582 HB2 0.17 -0.06 -0.00 -0.04 2.97 3.04 3jt3A1 CYS 582 HB3 0.17 0.02 -0.42 -0.04 2.97 2.70 3jt3A1 PRO 583 HA -0.15 0.22 0.46 -0.51 4.44 4.46 3jt3A1 PRO 583 HB2 -0.20 0.01 -0.08 -0.04 2.28 1.96 3jt3A1 PRO 583 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.94 3jt3A1 PRO 583 HG2 0.12 -0.01 0.06 -0.04 2.03 2.15 3jt3A1 PRO 583 HG3 0.19 -0.02 0.03 -0.04 2.03 2.18 3jt3A1 PRO 583 HD2 0.21 0.34 0.12 -0.04 3.68 4.31 3jt3A1 PRO 583 HD3 0.26 0.00 0.10 -0.04 3.65 3.96 3jt3A1 PHE 584 H -0.68 0.57 0.37 -0.55 8.34 8.04 3jt3A1 PHE 584 HA 0.06 0.24 0.90 -0.75 4.62 5.08 3jt3A1 PHE 584 HB2 -0.30 0.02 0.13 -0.04 3.15 2.95 3jt3A1 PHE 584 HB3 -0.14 0.05 0.07 -0.04 3.06 3.00 3jt3A1 PHE 584 HD2 -0.39 0.17 -0.15 -0.04 7.28 6.86 3jt3A1 PHE 584 HE2 -0.48 -0.05 -0.11 -0.04 7.38 6.71 3jt3A1 PHE 584 HZ -0.51 -0.03 -0.08 -0.04 7.32 6.66 3jt3A1 SER 585 H 0.07 0.62 0.42 -0.55 8.46 9.03 3jt3A1 SER 585 HA -0.12 0.15 1.11 -0.75 4.49 4.88 3jt3A1 SER 585 HB2 0.02 0.11 -0.06 -0.04 3.95 3.98 3jt3A1 SER 585 HB3 0.04 -0.13 -0.38 -0.04 3.93 3.42 3jt3A1 GLY 586 H -0.11 0.27 0.06 -0.55 8.43 8.10 3jt3A1 GLY 586 HA2 -0.07 0.13 0.51 -0.51 4.01 4.06 3jt3A1 GLY 586 HA3 -0.36 -0.06 0.44 -0.51 4.01 3.52 3jt3A1 TRP 587 H -0.42 0.21 0.19 -0.55 7.97 7.40 3jt3A1 TRP 587 HA -0.01 0.20 0.54 -0.75 4.62 4.59 3jt3A1 TRP 587 HB2 0.12 0.07 0.09 -0.04 3.23 3.47 3jt3A1 TRP 587 HB3 0.08 0.19 -0.12 -0.04 3.23 3.33 3jt3A1 TRP 587 HD1 0.09 0.09 -0.44 -0.04 7.22 6.92 3jt3A1 TRP 587 HE1 0.08 -0.08 -0.16 -0.04 10.20 10.00 3jt3A1 TRP 587 HE3 0.07 0.09 -0.45 -0.04 7.59 7.26 3jt3A1 TRP 587 HZ2 0.09 -0.05 -0.06 -0.04 7.44 7.37 3jt3A1 TRP 587 HZ3 0.09 0.01 -0.07 -0.04 7.13 7.12 3jt3A1 TRP 587 HH2 0.09 0.01 -0.02 -0.04 7.19 7.23 3jt3A1 TYR 588 H 0.50 0.34 0.20 -0.55 8.29 8.77 3jt3A1 TYR 588 HA 0.09 0.03 0.20 -0.75 4.56 4.13 3jt3A1 TYR 588 HB2 0.06 0.16 0.16 -0.04 3.06 3.40 3jt3A1 TYR 588 HB3 -0.09 -0.04 -0.15 -0.04 2.98 2.65 3jt3A1 TYR 588 HD2 0.15 0.07 0.02 -0.04 7.15 7.34 3jt3A1 TYR 588 HE2 0.12 0.09 -0.14 -0.04 6.85 6.88 3jt3A1 MET 589 H 0.20 0.13 0.25 -0.55 8.47 8.51 3jt3A1 MET 589 HA 0.14 0.35 0.93 -0.75 4.52 5.18 3jt3A1 MET 589 HB2 0.10 0.10 0.11 -0.04 2.15 2.42 3jt3A1 MET 589 HB3 0.06 -0.06 0.17 -0.04 2.03 2.17 3jt3A1 MET 589 HG2 0.04 -0.28 -0.04 -0.04 2.63 2.32 3jt3A1 MET 589 HG3 0.08 0.10 -0.15 -0.04 2.56 2.55 3jt3A1 MET 589 HE3 -0.01 0.00 0.03 -0.04 2.10 2.07 3jt3A1 GLY 590 H 0.02 0.62 0.34 -0.55 8.43 8.85 3jt3A1 GLY 590 HA2 -0.22 0.12 0.19 -0.51 4.01 3.59 3jt3A1 GLY 590 HA3 -0.07 0.04 0.35 -0.51 4.01 3.81 3jt3A1 THR 591 H -0.03 0.08 -0.09 -0.55 8.28 7.69 3jt3A1 THR 591 HA -0.15 -0.01 0.43 -0.75 4.39 3.91 3jt3A1 THR 591 HB -0.19 0.04 0.02 -0.04 4.32 4.14 3jt3A1 THR 591 HG23 -0.32 -0.01 0.07 -0.04 1.22 0.92 3jt3A1 GLU 592 H -0.09 0.32 -0.22 -0.55 8.60 8.06 3jt3A1 GLU 592 HA -0.10 0.07 0.49 -0.75 4.29 3.99 3jt3A1 GLU 592 HB2 0.01 0.10 0.17 -0.04 2.09 2.34 3jt3A1 GLU 592 HB3 0.11 0.04 0.05 -0.04 1.99 2.15 3jt3A1 GLU 592 HG2 0.03 0.06 0.09 -0.04 2.34 2.48 3jt3A1 GLU 592 HG3 0.04 -0.08 0.13 -0.04 2.34 2.40 3jt3A1 ILE 593 H -0.48 0.30 -0.12 -0.55 8.25 7.39 3jt3A1 ILE 593 HA -1.00 0.05 0.55 -0.75 4.18 3.02 3jt3A1 ILE 593 HB -0.71 0.04 0.13 -0.04 1.89 1.32 3jt3A1 ILE 593 HG12 -1.65 0.02 -0.02 -0.04 1.49 -0.19 3jt3A1 ILE 593 HG13 -1.16 -0.08 0.04 -0.04 1.21 -0.03 3jt3A1 ILE 593 HG23 -1.57 0.01 -0.15 -0.04 0.93 -0.83 3jt3A1 ILE 593 HD13 -0.89 0.03 -0.05 -0.04 0.88 -0.08 3jt3A1 GLY 594 H -0.34 0.52 0.11 -0.55 8.43 8.17 3jt3A1 GLY 594 HA2 0.02 0.08 0.20 -0.51 4.01 3.80 3jt3A1 GLY 594 HA3 -0.07 0.02 0.21 -0.51 4.01 3.66 3jt3A1 VAL 595 H -0.17 0.34 -0.08 -0.55 8.24 7.78 3jt3A1 VAL 595 HA -0.05 0.10 0.54 -0.75 4.13 3.96 3jt3A1 VAL 595 HB -0.14 0.16 0.13 -0.04 2.12 2.22 3jt3A1 VAL 595 HG13 -0.11 -0.00 -0.18 -0.04 0.97 0.64 3jt3A1 VAL 595 HG23 -0.15 -0.05 -0.05 -0.04 0.95 0.65 3jt3A1 ARG 596 H -0.17 0.43 -0.01 -0.55 8.46 8.15 3jt3A1 ARG 596 HA -0.07 0.03 0.25 -0.75 4.34 3.80 3jt3A1 ARG 596 HB2 -0.13 0.36 0.36 -0.04 1.90 2.45 3jt3A1 ARG 596 HB3 -0.08 -0.01 0.04 -0.04 1.80 1.71 3jt3A1 ARG 596 HG2 -0.14 -0.03 0.03 -0.04 1.67 1.49 3jt3A1 ARG 596 HG3 -0.14 0.04 0.05 -0.04 1.67 1.58 3jt3A1 ARG 596 HD2 -0.11 -0.07 -0.15 -0.04 3.22 2.85 3jt3A1 ARG 596 HD3 -0.15 0.05 -0.01 -0.04 3.22 3.07 3jt3A1 ASP 597 H -0.27 0.56 0.31 -0.55 8.40 8.45 3jt3A1 ASP 597 HA 0.01 0.02 0.52 -0.75 4.63 4.41 3jt3A1 ASP 597 HB2 -1.08 0.06 0.29 -0.04 2.71 1.94 3jt3A1 ASP 597 HB3 -0.74 -0.02 0.11 -0.04 2.70 2.01 3jt3A1 TYR 598 H -0.25 0.57 -0.16 -0.55 8.29 7.90 3jt3A1 TYR 598 HA 0.06 0.08 0.51 -0.75 4.56 4.45 3jt3A1 TYR 598 HB2 -0.08 0.24 0.07 -0.04 3.06 3.25 3jt3A1 TYR 598 HB3 0.02 -0.10 -0.08 -0.04 2.98 2.78 3jt3A1 TYR 598 HD2 -0.07 -0.01 -0.10 -0.04 7.15 6.93 3jt3A1 TYR 598 HE2 0.04 0.02 -0.11 -0.04 6.85 6.76 3jt3A1 CYS 599 H 0.06 0.27 -0.34 -0.55 8.50 7.93 3jt3A1 CYS 599 HA 0.10 -0.07 0.93 -0.75 4.58 4.79 3jt3A1 CYS 599 HB2 0.02 0.38 0.19 -0.04 2.97 3.51 3jt3A1 CYS 599 HB3 0.03 -0.12 0.08 -0.04 2.97 2.91 3jt3A1 ASP 600 H 0.02 0.42 0.15 -0.55 8.40 8.45 3jt3A1 ASP 600 HA -0.00 0.00 0.58 -0.75 4.63 4.45 3jt3A1 ASP 600 HB2 0.03 0.32 0.22 -0.04 2.71 3.23 3jt3A1 ASP 600 HB3 0.02 -0.21 -0.03 -0.04 2.70 2.44 3jt3A1 ASN 601 H 0.01 0.11 0.24 -0.55 8.53 8.34 3jt3A1 ASN 601 HA 0.04 0.12 0.52 -0.75 4.76 4.69 3jt3A1 ASN 601 HB2 0.03 0.00 0.15 -0.04 2.88 3.02 3jt3A1 ASN 601 HB3 0.01 -0.04 0.21 -0.04 2.79 2.92 3jt3A1 ASN 601 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 3jt3A1 ASN 601 HD22 0.04 -0.02 0.06 -0.04 7.74 7.78 3jt3A1 SER 602 H 0.02 -0.01 -0.26 -0.55 8.46 7.66 3jt3A1 SER 602 HA 0.02 0.30 0.88 -0.75 4.49 4.93 3jt3A1 SER 602 HB2 0.02 0.04 0.13 -0.04 3.95 4.09 3jt3A1 SER 602 HB3 0.02 -0.03 0.00 -0.04 3.93 3.87 3jt3A1 ARG 603 H 0.04 0.29 -0.60 -0.55 8.46 7.63 3jt3A1 ARG 603 HA 0.02 0.07 0.74 -0.75 4.34 4.42 3jt3A1 ARG 603 HB2 0.10 0.09 0.20 -0.04 1.90 2.25 3jt3A1 ARG 603 HB3 0.18 0.03 0.32 -0.04 1.80 2.29 3jt3A1 ARG 603 HG2 0.05 -0.16 -0.37 -0.04 1.67 1.15 3jt3A1 ARG 603 HG3 0.06 0.04 -0.04 -0.04 1.67 1.68 3jt3A1 ARG 603 HD2 0.07 0.07 0.08 -0.04 3.22 3.40 3jt3A1 ARG 603 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 3jt3A1 TYR 604 H 0.34 0.60 0.28 -0.55 8.29 8.95 3jt3A1 TYR 604 HA 0.11 0.17 0.61 -0.75 4.56 4.70 3jt3A1 TYR 604 HB2 0.29 0.02 0.24 -0.04 3.06 3.57 3jt3A1 TYR 604 HB3 0.19 -0.05 0.13 -0.04 2.98 3.20 3jt3A1 TYR 604 HD2 0.19 0.05 0.06 -0.04 7.15 7.41 3jt3A1 TYR 604 HE2 0.09 -0.05 0.02 -0.04 6.85 6.87 3jt3A1 ASN 605 H 0.16 0.05 -0.38 -0.55 8.53 7.82 3jt3A1 ASN 605 HA 0.10 -0.02 0.21 -0.75 4.76 4.29 3jt3A1 ASN 605 HB2 0.06 0.17 -0.05 -0.04 2.88 3.02 3jt3A1 ASN 605 HB3 0.07 0.09 -0.15 -0.04 2.79 2.76 3jt3A1 ASN 605 HD21 0.07 -0.12 0.09 -0.04 7.03 7.02 3jt3A1 ASN 605 HD22 0.05 0.08 0.11 -0.04 7.74 7.94 3jt3A1 ILE 606 H 0.14 0.42 0.13 -0.55 8.25 8.39 3jt3A1 ILE 606 HA 0.10 0.26 0.48 -0.75 4.18 4.27 3jt3A1 ILE 606 HB 0.04 -0.10 0.09 -0.04 1.89 1.89 3jt3A1 ILE 606 HG12 0.11 0.27 -0.08 -0.04 1.49 1.76 3jt3A1 ILE 606 HG13 0.09 -0.11 -0.30 -0.04 1.21 0.85 3jt3A1 ILE 606 HG23 0.13 0.03 -0.13 -0.04 0.93 0.91 3jt3A1 ILE 606 HD13 -0.20 -0.01 -0.07 -0.04 0.88 0.56 3jt3A1 LEU 607 H 0.12 0.19 -0.11 -0.55 8.37 8.02 3jt3A1 LEU 607 HA 0.19 0.01 0.26 -0.75 4.35 4.05 3jt3A1 LEU 607 HB2 0.14 0.05 0.07 -0.04 1.64 1.86 3jt3A1 LEU 607 HB3 0.23 -0.04 -0.05 -0.04 1.64 1.74 3jt3A1 LEU 607 HG 0.07 0.03 0.05 -0.04 1.64 1.75 3jt3A1 LEU 607 HD13 -0.07 0.01 0.02 -0.04 0.93 0.84 3jt3A1 LEU 607 HD23 0.07 -0.01 0.00 -0.04 0.89 0.91 3jt3A1 GLU 608 H 0.18 0.22 -0.24 -0.55 8.60 8.22 3jt3A1 GLU 608 HA 0.18 -0.01 0.36 -0.75 4.29 4.06 3jt3A1 GLU 608 HB2 0.09 0.10 0.11 -0.04 2.09 2.34 3jt3A1 GLU 608 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 3jt3A1 GLU 608 HG2 0.21 -0.09 0.06 -0.04 2.34 2.47 3jt3A1 GLU 608 HG3 0.10 0.11 0.06 -0.04 2.34 2.56 3jt3A1 GLU 609 H 0.07 0.28 -0.14 -0.55 8.60 8.26 3jt3A1 GLU 609 HA -0.03 0.04 0.40 -0.75 4.29 3.94 3jt3A1 GLU 609 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 3jt3A1 GLU 609 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.00 3jt3A1 GLU 609 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 3jt3A1 GLU 609 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 3jt3A1 VAL 610 H 0.11 0.51 -0.02 -0.55 8.24 8.29 3jt3A1 VAL 610 HA 0.18 0.05 0.47 -0.75 4.13 4.07 3jt3A1 VAL 610 HB 0.23 0.01 0.04 -0.04 2.12 2.36 3jt3A1 VAL 610 HG13 0.51 -0.02 -0.06 -0.04 0.97 1.36 3jt3A1 VAL 610 HG23 0.14 0.06 -0.04 -0.04 0.95 1.07 3jt3A1 ALA 611 H 0.16 0.69 -0.14 -0.55 8.40 8.56 3jt3A1 ALA 611 HA 0.14 -0.04 0.35 -0.75 4.34 4.05 3jt3A1 ALA 611 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 3jt3A1 LYS 612 H -0.10 0.40 -0.18 -0.55 8.42 7.99 3jt3A1 LYS 612 HA -0.19 0.00 0.46 -0.75 4.32 3.83 3jt3A1 LYS 612 HB2 -0.15 0.24 0.19 -0.04 1.87 2.11 3jt3A1 LYS 612 HB3 -0.17 -0.03 0.02 -0.04 1.79 1.57 3jt3A1 LYS 612 HG2 -0.17 -0.07 0.06 -0.04 1.46 1.24 3jt3A1 LYS 612 HG3 -0.14 0.26 0.14 -0.04 1.46 1.68 3jt3A1 LYS 612 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.51 3jt3A1 LYS 612 HD3 -0.11 0.00 0.02 -0.04 1.68 1.55 3jt3A1 LYS 612 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 3jt3A1 LYS 612 HE3 -0.10 -0.02 0.00 -0.04 2.99 2.83 3jt3A1 LYS 613 H -0.29 0.42 -0.17 -0.55 8.42 7.83 3jt3A1 LYS 613 HA -0.68 0.04 0.35 -0.75 4.32 3.28 3jt3A1 LYS 613 HB2 -0.96 0.08 0.13 -0.04 1.87 1.08 3jt3A1 LYS 613 HB3 -3.27 -0.09 -0.01 -0.04 1.79 -1.63 3jt3A1 LYS 613 HG2 -0.38 0.04 0.02 -0.04 1.46 1.10 3jt3A1 LYS 613 HG3 -0.32 -0.01 -0.04 -0.04 1.46 1.05 3jt3A1 LYS 613 HD2 -1.07 -0.07 -0.01 -0.04 1.69 0.50 3jt3A1 LYS 613 HD3 -0.48 0.00 -0.00 -0.04 1.68 1.16 3jt3A1 LYS 613 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 3jt3A1 LYS 613 HE3 -0.06 0.04 -0.07 -0.04 2.99 2.86 3jt3A1 MET 614 H -0.23 0.36 -0.38 -0.55 8.47 7.68 3jt3A1 MET 614 HA -0.23 0.06 0.57 -0.75 4.52 4.17 3jt3A1 MET 614 HB2 0.03 0.06 0.07 -0.04 2.15 2.27 3jt3A1 MET 614 HB3 0.02 -0.06 0.04 -0.04 2.03 1.99 3jt3A1 MET 614 HG2 0.17 -0.05 -0.03 -0.04 2.63 2.67 3jt3A1 MET 614 HG3 0.30 0.18 -0.01 -0.04 2.56 3.00 3jt3A1 MET 614 HE3 0.27 0.00 -0.10 -0.04 2.10 2.23 3jt3A1 ASP 615 H -0.22 0.39 -0.47 -0.55 8.40 7.54 3jt3A1 ASP 615 HA -0.15 0.06 0.35 -0.75 4.63 4.14 3jt3A1 ASP 615 HB2 -0.16 0.03 -0.15 -0.04 2.71 2.39 3jt3A1 ASP 615 HB3 -0.10 0.02 0.19 -0.04 2.70 2.77 3jt3A1 LEU 616 H -0.09 0.31 -0.07 -0.55 8.37 7.97 3jt3A1 LEU 616 HA -0.00 0.15 0.64 -0.75 4.35 4.38 3jt3A1 LEU 616 HB2 0.03 -0.05 -0.06 -0.04 1.64 1.52 3jt3A1 LEU 616 HB3 0.13 -0.06 0.00 -0.04 1.64 1.67 3jt3A1 LEU 616 HG 0.04 0.06 -0.18 -0.04 1.64 1.52 3jt3A1 LEU 616 HD13 0.22 -0.04 0.01 -0.04 0.93 1.09 3jt3A1 LEU 616 HD23 0.09 0.03 -0.06 -0.04 0.89 0.91 3jt3A1 ASP 617 H 0.01 0.17 0.10 -0.55 8.40 8.14 3jt3A1 ASP 617 HA -0.11 0.15 0.66 -0.75 4.63 4.58 3jt3A1 ASP 617 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 3jt3A1 ASP 617 HB3 0.03 -0.02 0.25 -0.04 2.70 2.92 3jt3A1 MET 618 H -0.32 0.36 0.11 -0.55 8.47 8.07 3jt3A1 MET 618 HA -1.46 0.04 0.43 -0.75 4.52 2.78 3jt3A1 MET 618 HB2 -0.56 0.06 0.01 -0.04 2.15 1.63 3jt3A1 MET 618 HB3 -1.16 0.00 0.09 -0.04 2.03 0.92 3jt3A1 MET 618 HG2 -1.97 -0.10 -0.16 -0.04 2.63 0.36 3jt3A1 MET 618 HG3 -0.64 0.17 -0.22 -0.04 2.56 1.84 3jt3A1 MET 618 HE3 -0.85 -0.01 0.01 -0.04 2.10 1.20 3jt3A1 ARG 619 H -0.11 0.00 -0.55 -0.55 8.46 7.25 3jt3A1 ARG 619 HA -0.05 0.14 0.46 -0.75 4.34 4.13 3jt3A1 ARG 619 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.86 3jt3A1 ARG 619 HB3 -0.01 0.04 0.01 -0.04 1.80 1.79 3jt3A1 ARG 619 HG2 -0.07 0.05 -0.01 -0.04 1.67 1.61 3jt3A1 ARG 619 HG3 -0.08 -0.07 0.02 -0.04 1.67 1.50 3jt3A1 ARG 619 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 3jt3A1 ARG 619 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 3jt3A1 LYS 620 H 0.10 0.18 -0.09 -0.55 8.42 8.06 3jt3A1 LYS 620 HA 0.11 0.28 0.97 -0.75 4.32 4.93 3jt3A1 LYS 620 HB2 0.08 -0.17 -0.03 -0.04 1.87 1.70 3jt3A1 LYS 620 HB3 0.06 0.12 0.03 -0.04 1.79 1.96 3jt3A1 LYS 620 HG2 0.04 0.09 -0.15 -0.04 1.46 1.40 3jt3A1 LYS 620 HG3 0.06 -0.08 0.00 -0.04 1.46 1.40 3jt3A1 LYS 620 HD2 0.04 0.05 -0.05 -0.04 1.69 1.69 3jt3A1 LYS 620 HD3 0.03 0.06 -0.04 -0.04 1.68 1.69 3jt3A1 LYS 620 HE2 0.07 0.02 -0.08 -0.04 2.99 2.96 3jt3A1 LYS 620 HE3 0.07 -0.24 -0.16 -0.04 2.99 2.63 3jt3A1 THR 621 H 0.12 0.27 0.14 -0.55 8.28 8.26 3jt3A1 THR 621 HA 0.14 0.05 0.36 -0.75 4.39 4.19 3jt3A1 THR 621 HB -0.04 0.00 0.11 -0.04 4.32 4.36 3jt3A1 THR 621 HG23 0.08 0.03 0.06 -0.04 1.22 1.35 3jt3A1 SER 622 H 0.07 0.06 -0.45 -0.55 8.46 7.60 3jt3A1 SER 622 HA 0.02 0.13 0.42 -0.75 4.49 4.30 3jt3A1 SER 622 HB2 0.03 0.07 0.07 -0.04 3.95 4.09 3jt3A1 SER 622 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 3jt3A1 SER 623 H 0.15 0.41 -0.32 -0.55 8.46 8.15 3jt3A1 SER 623 HA 0.08 0.16 0.72 -0.75 4.49 4.70 3jt3A1 SER 623 HB2 0.14 -0.02 0.16 -0.04 3.95 4.19 3jt3A1 SER 623 HB3 0.14 -0.04 0.15 -0.04 3.93 4.14 3jt3A1 LEU 624 H 0.02 0.36 -0.22 -0.55 8.37 7.99 3jt3A1 LEU 624 HA -0.13 0.04 0.35 -0.75 4.35 3.85 3jt3A1 LEU 624 HB2 0.01 0.19 0.06 -0.04 1.64 1.86 3jt3A1 LEU 624 HB3 -0.04 -0.12 0.17 -0.04 1.64 1.61 3jt3A1 LEU 624 HG 0.01 0.11 -0.28 -0.04 1.64 1.44 3jt3A1 LEU 624 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 3jt3A1 LEU 624 HD23 -0.04 0.01 0.05 -0.04 0.89 0.87 3jt3A1 TRP 625 H 0.05 0.17 -0.20 -0.55 7.97 7.45 3jt3A1 TRP 625 HA 0.03 0.14 0.35 -0.75 4.62 4.39 3jt3A1 TRP 625 HB2 0.01 0.00 -0.09 -0.04 3.23 3.11 3jt3A1 TRP 625 HB3 0.01 0.14 -0.11 -0.04 3.23 3.23 3jt3A1 TRP 625 HD1 0.01 0.16 0.03 -0.04 7.22 7.38 3jt3A1 TRP 625 HE1 0.00 0.04 -0.22 -0.04 10.20 9.98 3jt3A1 TRP 625 HE3 0.02 -0.05 -0.38 -0.04 7.59 7.15 3jt3A1 TRP 625 HZ2 0.01 0.06 -0.04 -0.04 7.44 7.42 3jt3A1 TRP 625 HZ3 0.02 0.02 -0.31 -0.04 7.13 6.82 3jt3A1 TRP 625 HH2 0.01 0.02 -0.08 -0.04 7.19 7.10 3jt3A1 LYS 626 H -1.24 0.13 -0.11 -0.55 8.42 6.64 3jt3A1 LYS 626 HA -0.33 0.08 0.33 -0.75 4.32 3.65 3jt3A1 LYS 626 HB2 -0.55 -0.00 0.02 -0.04 1.87 1.29 3jt3A1 LYS 626 HB3 -0.38 0.05 -0.02 -0.04 1.79 1.40 3jt3A1 LYS 626 HG2 -1.51 0.01 -0.02 -0.04 1.46 -0.10 3jt3A1 LYS 626 HG3 -2.17 -0.04 0.03 -0.04 1.46 -0.76 3jt3A1 LYS 626 HD2 -0.45 0.01 0.01 -0.04 1.69 1.22 3jt3A1 LYS 626 HD3 -0.33 0.03 -0.00 -0.04 1.68 1.34 3jt3A1 LYS 626 HE2 -0.13 -0.00 -0.02 -0.04 2.99 2.80 3jt3A1 LYS 626 HE3 -0.41 -0.01 -0.01 -0.04 2.99 2.51 3jt3A1 ASP 627 H -0.20 0.08 -0.44 -0.55 8.40 7.28 3jt3A1 ASP 627 HA -0.07 0.05 0.39 -0.75 4.63 4.24 3jt3A1 ASP 627 HB2 -0.04 0.19 0.08 -0.04 2.71 2.90 3jt3A1 ASP 627 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.66 3jt3A1 GLN 628 H 0.04 0.36 -0.27 -0.55 8.47 8.05 3jt3A1 GLN 628 HA 0.07 0.04 0.36 -0.75 4.36 4.08 3jt3A1 GLN 628 HB2 0.16 0.02 0.19 -0.04 2.15 2.48 3jt3A1 GLN 628 HB3 0.13 -0.02 0.01 -0.04 2.02 2.10 3jt3A1 GLN 628 HG2 0.07 -0.06 0.02 -0.04 2.40 2.39 3jt3A1 GLN 628 HG3 0.09 0.32 0.04 -0.04 2.39 2.80 3jt3A1 GLN 628 HE21 0.08 0.01 0.00 -0.04 6.97 7.02 3jt3A1 GLN 628 HE22 0.08 -0.04 0.00 -0.04 7.69 7.69 3jt3A1 ALA 629 H 0.17 0.56 0.03 -0.55 8.40 8.62 3jt3A1 ALA 629 HA 0.22 0.00 0.41 -0.75 4.34 4.22 3jt3A1 ALA 629 HB3 0.23 0.01 0.02 -0.04 1.41 1.64 3jt3A1 LEU 630 H 0.05 0.60 -0.31 -0.55 8.37 8.16 3jt3A1 LEU 630 HA 0.07 -0.01 0.20 -0.75 4.35 3.86 3jt3A1 LEU 630 HB2 -0.02 0.08 0.11 -0.04 1.64 1.77 3jt3A1 LEU 630 HB3 -0.01 0.09 0.11 -0.04 1.64 1.79 3jt3A1 LEU 630 HG -0.03 -0.07 -0.22 -0.04 1.64 1.29 3jt3A1 LEU 630 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.86 3jt3A1 LEU 630 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.76 3jt3A1 VAL 631 H 0.05 0.47 -0.35 -0.55 8.24 7.86 3jt3A1 VAL 631 HA 0.03 -0.05 0.36 -0.75 4.13 3.72 3jt3A1 VAL 631 HB 0.06 0.18 0.17 -0.04 2.12 2.49 3jt3A1 VAL 631 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 3jt3A1 VAL 631 HG23 0.03 0.08 0.08 -0.04 0.95 1.09 3jt3A1 GLU 632 H 0.11 0.43 -0.05 -0.55 8.60 8.54 3jt3A1 GLU 632 HA 0.07 -0.01 0.34 -0.75 4.29 3.93 3jt3A1 GLU 632 HB2 0.20 0.05 0.15 -0.04 2.09 2.45 3jt3A1 GLU 632 HB3 0.00 -0.07 0.02 -0.04 1.99 1.90 3jt3A1 GLU 632 HG2 0.17 0.21 0.06 -0.04 2.34 2.74 3jt3A1 GLU 632 HG3 0.38 0.00 -0.01 -0.04 2.34 2.67 3jt3A1 ILE 633 H 0.17 0.58 -0.02 -0.55 8.25 8.43 3jt3A1 ILE 633 HA 0.31 -0.01 0.38 -0.75 4.18 4.11 3jt3A1 ILE 633 HB 0.15 0.16 0.06 -0.04 1.89 2.22 3jt3A1 ILE 633 HG12 0.33 -0.02 -0.03 -0.04 1.49 1.73 3jt3A1 ILE 633 HG13 0.29 0.05 0.01 -0.04 1.21 1.52 3jt3A1 ILE 633 HG23 0.26 -0.02 -0.12 -0.04 0.93 1.01 3jt3A1 ILE 633 HD13 0.16 -0.02 -0.19 -0.04 0.88 0.79 3jt3A1 ASN 634 H 0.06 0.63 -0.28 -0.55 8.53 8.39 3jt3A1 ASN 634 HA 0.02 -0.05 0.60 -0.75 4.76 4.57 3jt3A1 ASN 634 HB2 0.01 0.22 0.11 -0.04 2.88 3.18 3jt3A1 ASN 634 HB3 0.01 -0.15 0.04 -0.04 2.79 2.65 3jt3A1 ASN 634 HD21 -0.03 -0.06 -0.51 -0.04 7.03 6.39 3jt3A1 ASN 634 HD22 0.02 0.71 0.02 -0.04 7.74 8.45 3jt3A1 ILE 635 H -0.04 0.60 -0.05 -0.55 8.25 8.21 3jt3A1 ILE 635 HA -0.06 0.01 0.61 -0.75 4.18 3.98 3jt3A1 ILE 635 HB -0.19 0.11 0.20 -0.04 1.89 1.98 3jt3A1 ILE 635 HG12 -0.09 -0.03 0.03 -0.04 1.49 1.36 3jt3A1 ILE 635 HG13 -0.03 0.03 -0.02 -0.04 1.21 1.14 3jt3A1 ILE 635 HG23 -0.43 -0.02 -0.12 -0.04 0.93 0.32 3jt3A1 ILE 635 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.70 3jt3A1 ALA 636 H -0.14 0.49 -0.16 -0.55 8.40 8.05 3jt3A1 ALA 636 HA -0.25 0.06 0.46 -0.75 4.34 3.86 3jt3A1 ALA 636 HB3 -0.27 0.05 -0.02 -0.04 1.41 1.12 3jt3A1 VAL 637 H 0.07 0.44 -0.01 -0.55 8.24 8.19 3jt3A1 VAL 637 HA 0.18 0.07 0.35 -0.75 4.13 3.97 3jt3A1 VAL 637 HB -0.03 -0.02 0.16 -0.04 2.12 2.18 3jt3A1 VAL 637 HG13 -0.27 -0.00 -0.13 -0.04 0.97 0.52 3jt3A1 VAL 637 HG23 0.16 0.05 -0.01 -0.04 0.95 1.10 3jt3A1 LEU 638 H -0.02 0.32 -0.17 -0.55 8.37 7.95 3jt3A1 LEU 638 HA -0.04 0.02 0.33 -0.75 4.35 3.90 3jt3A1 LEU 638 HB2 0.00 0.16 0.09 -0.04 1.64 1.85 3jt3A1 LEU 638 HB3 0.00 -0.01 0.01 -0.04 1.64 1.61 3jt3A1 LEU 638 HG -0.04 0.03 0.12 -0.04 1.64 1.71 3jt3A1 LEU 638 HD13 0.00 -0.02 0.08 -0.04 0.93 0.95 3jt3A1 LEU 638 HD23 -0.05 -0.04 -0.08 -0.04 0.89 0.69 3jt3A1 TYR 639 H 0.10 0.27 -0.58 -0.55 8.29 7.53 3jt3A1 TYR 639 HA -0.04 -0.01 0.37 -0.75 4.56 4.12 3jt3A1 TYR 639 HB2 -0.18 0.02 0.16 -0.04 3.06 3.02 3jt3A1 TYR 639 HB3 -0.15 0.15 0.31 -0.04 2.98 3.25 3jt3A1 TYR 639 HD2 -0.09 0.11 -0.10 -0.04 7.15 7.03 3jt3A1 TYR 639 HE2 -0.06 -0.01 -0.17 -0.04 6.85 6.58 3jt3A1 SER 640 H 0.13 0.90 0.16 -0.55 8.46 9.10 3jt3A1 SER 640 HA -0.17 -0.00 0.56 -0.75 4.49 4.12 3jt3A1 SER 640 HB2 0.24 0.01 0.19 -0.04 3.95 4.34 3jt3A1 SER 640 HB3 0.09 0.13 0.03 -0.04 3.93 4.14 3jt3A1 PHE 641 H 0.43 0.59 -0.06 -0.55 8.34 8.74 3jt3A1 PHE 641 HA -0.02 -0.01 0.25 -0.75 4.62 4.09 3jt3A1 PHE 641 HB2 -0.00 -0.01 0.04 -0.04 3.15 3.14 3jt3A1 PHE 641 HB3 0.00 0.19 -0.19 -0.04 3.06 3.03 3jt3A1 PHE 641 HD2 0.06 0.13 -0.13 -0.04 7.28 7.30 3jt3A1 PHE 641 HE2 0.16 0.01 -0.06 -0.04 7.38 7.45 3jt3A1 PHE 641 HZ 0.17 0.10 -0.27 -0.04 7.32 7.27 3jt3A1 GLN 642 H 0.06 0.46 -0.24 -0.55 8.47 8.20 3jt3A1 GLN 642 HA -0.00 0.06 0.50 -0.75 4.36 4.17 3jt3A1 GLN 642 HB2 -0.05 0.08 0.21 -0.04 2.15 2.36 3jt3A1 GLN 642 HB3 -0.04 -0.07 0.03 -0.04 2.02 1.90 3jt3A1 GLN 642 HG2 -0.00 -0.05 0.07 -0.04 2.40 2.38 3jt3A1 GLN 642 HG3 0.03 0.01 0.09 -0.04 2.39 2.47 3jt3A1 GLN 642 HE21 0.01 -0.12 -0.01 -0.04 6.97 6.81 3jt3A1 GLN 642 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 3jt3A1 SER 643 H -0.25 0.64 -0.08 -0.55 8.46 8.22 3jt3A1 SER 643 HA -0.17 -0.04 0.38 -0.75 4.49 3.91 3jt3A1 SER 643 HB2 -0.39 0.13 0.25 -0.04 3.95 3.90 3jt3A1 SER 643 HB3 -0.23 -0.08 0.02 -0.04 3.93 3.60 3jt3A1 ASP 644 H -0.12 0.53 -0.15 -0.55 8.40 8.11 3jt3A1 ASP 644 HA -0.08 0.06 0.62 -0.75 4.63 4.48 3jt3A1 ASP 644 HB2 -0.15 0.04 0.04 -0.04 2.71 2.61 3jt3A1 ASP 644 HB3 -0.11 -0.03 0.13 -0.04 2.70 2.65 3jt3A1 LYS 645 H -0.06 0.41 -0.60 -0.55 8.42 7.62 3jt3A1 LYS 645 HA -0.04 0.03 0.31 -0.75 4.32 3.86 3jt3A1 LYS 645 HB2 -0.05 0.05 -0.17 -0.04 1.87 1.67 3jt3A1 LYS 645 HB3 -0.05 -0.05 0.24 -0.04 1.79 1.89 3jt3A1 LYS 645 HG2 -0.04 -0.09 0.02 -0.04 1.46 1.31 3jt3A1 LYS 645 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 3jt3A1 LYS 645 HD2 -0.04 -0.10 0.02 -0.04 1.69 1.52 3jt3A1 LYS 645 HD3 -0.05 0.20 -0.09 -0.04 1.68 1.69 3jt3A1 LYS 645 HE2 -0.04 0.08 -0.06 -0.04 2.99 2.92 3jt3A1 LYS 645 HE3 -0.04 0.02 -0.10 -0.04 2.99 2.83 3jt3A1 VAL 646 H -0.04 0.42 -0.16 -0.55 8.24 7.91 3jt3A1 VAL 646 HA -0.02 0.22 0.97 -0.75 4.13 4.55 3jt3A1 VAL 646 HB -0.11 -0.11 0.01 -0.04 2.12 1.87 3jt3A1 VAL 646 HG13 0.06 -0.00 0.07 -0.04 0.97 1.06 3jt3A1 VAL 646 HG23 -0.21 -0.01 -0.12 -0.04 0.95 0.57 3jt3A1 THR 647 H -0.01 0.44 0.30 -0.55 8.28 8.47 3jt3A1 THR 647 HA -0.12 0.03 0.43 -0.75 4.39 3.98 3jt3A1 THR 647 HB -0.21 -0.05 0.11 -0.04 4.32 4.14 3jt3A1 THR 647 HG23 -1.09 -0.02 -0.14 -0.04 1.22 -0.07 3jt3A1 ILE 648 H -0.07 0.30 0.25 -0.55 8.25 8.17 3jt3A1 ILE 648 HA 0.17 0.14 0.61 -0.75 4.18 4.34 3jt3A1 ILE 648 HB 0.08 0.16 -0.27 -0.04 1.89 1.82 3jt3A1 ILE 648 HG12 -0.08 -0.15 -0.22 -0.04 1.49 1.00 3jt3A1 ILE 648 HG13 -0.06 0.10 -0.04 -0.04 1.21 1.17 3jt3A1 ILE 648 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 3jt3A1 ILE 648 HD13 -0.85 -0.02 -0.18 -0.04 0.88 -0.21 3jt3A1 VAL 649 H 0.22 0.74 0.35 -0.55 8.24 9.00 3jt3A1 VAL 649 HA 0.08 0.22 1.08 -0.75 4.13 4.76 3jt3A1 VAL 649 HB 0.36 0.10 -0.09 -0.04 2.12 2.46 3jt3A1 VAL 649 HG13 0.28 0.02 -0.02 -0.04 0.97 1.21 3jt3A1 VAL 649 HG23 0.15 0.03 0.03 -0.04 0.95 1.11 3jt3A1 ASP 650 H 0.03 0.22 0.19 -0.55 8.40 8.30 3jt3A1 ASP 650 HA 0.02 0.01 0.94 -0.75 4.63 4.85 3jt3A1 ASP 650 HB2 -0.11 0.00 0.18 -0.04 2.71 2.74 3jt3A1 ASP 650 HB3 -0.01 0.16 0.16 -0.04 2.70 2.97 3jt3A1 HIS 651 H 0.11 0.13 0.21 -0.55 8.41 8.32 3jt3A1 HIS 651 HA -0.04 0.10 0.36 -0.75 4.63 4.30 3jt3A1 HIS 651 HB2 -0.14 0.15 0.12 -0.04 3.26 3.34 3jt3A1 HIS 651 HB3 -0.12 -0.07 0.16 -0.04 3.20 3.13 3jt3A1 HIS 651 HD2 -0.42 0.13 -0.15 -0.04 6.97 6.49 3jt3A1 HIS 651 HE1 -0.13 0.06 -0.02 -0.04 7.75 7.63 3jt3A1 HIS 652 H -0.55 0.03 -0.27 -0.55 8.41 7.08 3jt3A1 HIS 652 HA -0.04 0.17 0.64 -0.75 4.63 4.64 3jt3A1 HIS 652 HB2 -0.14 -0.08 0.14 -0.04 3.26 3.13 3jt3A1 HIS 652 HB3 -0.06 0.09 0.04 -0.04 3.20 3.23 3jt3A1 HIS 652 HD2 -0.25 -0.01 0.02 -0.04 6.97 6.68 3jt3A1 HIS 652 HE1 0.05 0.04 -0.09 -0.04 7.75 7.70 3jt3A1 SER 653 H 0.05 0.07 0.01 -0.55 8.46 8.04 3jt3A1 SER 653 HA 0.07 0.09 0.40 -0.75 4.49 4.30 3jt3A1 SER 653 HB2 0.05 0.07 0.14 -0.04 3.95 4.16 3jt3A1 SER 653 HB3 0.05 -0.09 0.21 -0.04 3.93 4.06 3jt3A1 ALA 654 H 0.07 0.37 -0.26 -0.55 8.40 8.04 3jt3A1 ALA 654 HA 0.14 0.09 0.31 -0.75 4.34 4.12 3jt3A1 ALA 654 HB3 0.11 0.00 -0.04 -0.04 1.41 1.44 3jt3A1 THR 655 H 0.10 0.37 -0.13 -0.55 8.28 8.07 3jt3A1 THR 655 HA 0.17 0.10 0.59 -0.75 4.39 4.50 3jt3A1 THR 655 HB 0.12 -0.18 0.10 -0.04 4.32 4.32 3jt3A1 THR 655 HG23 0.04 0.03 0.15 -0.04 1.22 1.40 3jt3A1 GLU 656 H 0.11 0.52 -0.06 -0.55 8.60 8.63 3jt3A1 GLU 656 HA 0.10 0.00 0.46 -0.75 4.29 4.10 3jt3A1 GLU 656 HB2 0.08 0.07 0.17 -0.04 2.09 2.38 3jt3A1 GLU 656 HB3 0.08 0.11 0.16 -0.04 1.99 2.30 3jt3A1 GLU 656 HG2 0.06 -0.03 0.03 -0.04 2.34 2.35 3jt3A1 GLU 656 HG3 0.06 -0.01 0.06 -0.04 2.34 2.40 3jt3A1 SER 657 H 0.12 0.48 -0.16 -0.55 8.46 8.36 3jt3A1 SER 657 HA 0.08 0.01 0.41 -0.75 4.49 4.24 3jt3A1 SER 657 HB2 0.14 0.13 0.18 -0.04 3.95 4.36 3jt3A1 SER 657 HB3 0.11 -0.05 0.01 -0.04 3.93 3.96 3jt3A1 PHE 658 H 0.27 0.51 -0.10 -0.55 8.34 8.47 3jt3A1 PHE 658 HA 0.14 -0.01 0.59 -0.75 4.62 4.59 3jt3A1 PHE 658 HB2 0.08 0.25 0.29 -0.04 3.15 3.73 3jt3A1 PHE 658 HB3 0.08 -0.01 0.21 -0.04 3.06 3.30 3jt3A1 PHE 658 HD2 0.10 0.00 -0.06 -0.04 7.28 7.28 3jt3A1 PHE 658 HE2 0.12 0.06 -0.06 -0.04 7.38 7.46 3jt3A1 PHE 658 HZ 0.06 0.08 -0.09 -0.04 7.32 7.33 3jt3A1 ILE 659 H 0.15 0.53 -0.26 -0.55 8.25 8.13 3jt3A1 ILE 659 HA -0.02 0.03 0.43 -0.75 4.18 3.87 3jt3A1 ILE 659 HB 0.08 0.14 0.16 -0.04 1.89 2.23 3jt3A1 ILE 659 HG12 0.19 0.12 -0.03 -0.04 1.49 1.73 3jt3A1 ILE 659 HG13 0.13 -0.11 -0.12 -0.04 1.21 1.07 3jt3A1 ILE 659 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.73 3jt3A1 ILE 659 HD13 0.15 -0.00 -0.13 -0.04 0.88 0.85 3jt3A1 LYS 660 H 0.03 0.46 -0.08 -0.55 8.42 8.28 3jt3A1 LYS 660 HA -0.00 -0.00 0.51 -0.75 4.32 4.07 3jt3A1 LYS 660 HB2 0.04 0.05 0.14 -0.04 1.87 2.06 3jt3A1 LYS 660 HB3 0.04 0.14 0.15 -0.04 1.79 2.08 3jt3A1 LYS 660 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 3jt3A1 LYS 660 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 3jt3A1 LYS 660 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 3jt3A1 LYS 660 HD3 0.04 0.03 -0.03 -0.04 1.68 1.67 3jt3A1 LYS 660 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3jt3A1 LYS 660 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 3jt3A1 HIS 661 H 0.03 0.71 -0.05 -0.55 8.41 8.55 3jt3A1 HIS 661 HA -0.06 0.01 0.51 -0.75 4.63 4.34 3jt3A1 HIS 661 HB2 -0.05 -0.05 0.10 -0.04 3.26 3.23 3jt3A1 HIS 661 HB3 -0.30 0.09 0.21 -0.04 3.20 3.16 3jt3A1 HIS 661 HD2 -0.14 0.04 -0.08 -0.04 6.97 6.75 3jt3A1 HIS 661 HE1 -0.15 0.01 -0.06 -0.04 7.75 7.51 3jt3A1 MET 662 H -0.51 0.71 -0.05 -0.55 8.47 8.08 3jt3A1 MET 662 HA -0.34 0.00 0.32 -0.75 4.52 3.74 3jt3A1 MET 662 HB2 -0.25 0.14 0.19 -0.04 2.15 2.19 3jt3A1 MET 662 HB3 -0.05 -0.05 -0.07 -0.04 2.03 1.82 3jt3A1 MET 662 HG2 -0.01 -0.03 0.00 -0.04 2.63 2.56 3jt3A1 MET 662 HG3 -0.67 0.04 0.02 -0.04 2.56 1.91 3jt3A1 MET 662 HE3 0.10 0.03 -0.05 -0.04 2.10 2.14 3jt3A1 GLU 663 H -0.08 0.51 -0.27 -0.55 8.60 8.22 3jt3A1 GLU 663 HA 0.04 -0.04 0.38 -0.75 4.29 3.92 3jt3A1 GLU 663 HB2 -0.02 0.10 0.07 -0.04 2.09 2.20 3jt3A1 GLU 663 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 3jt3A1 GLU 663 HG2 -0.05 -0.08 -0.03 -0.04 2.34 2.14 3jt3A1 GLU 663 HG3 -0.04 0.34 0.10 -0.04 2.34 2.70 3jt3A1 ASN 664 H -0.06 0.50 -0.30 -0.55 8.53 8.12 3jt3A1 ASN 664 HA -0.00 0.02 0.64 -0.75 4.76 4.67 3jt3A1 ASN 664 HB2 0.00 0.16 0.27 -0.04 2.88 3.26 3jt3A1 ASN 664 HB3 0.04 -0.05 -0.01 -0.04 2.79 2.73 3jt3A1 ASN 664 HD21 0.04 -0.08 -0.08 -0.04 7.03 6.87 3jt3A1 ASN 664 HD22 0.10 -0.03 -0.02 -0.04 7.74 7.75 3jt3A1 GLU 665 H -0.21 0.65 0.07 -0.55 8.60 8.57 3jt3A1 GLU 665 HA -0.15 -0.01 0.52 -0.75 4.29 3.90 3jt3A1 GLU 665 HB2 -0.35 0.07 0.01 -0.04 2.09 1.78 3jt3A1 GLU 665 HB3 -0.34 0.22 0.02 -0.04 1.99 1.85 3jt3A1 GLU 665 HG2 -0.51 0.04 0.04 -0.04 2.34 1.86 3jt3A1 GLU 665 HG3 -0.90 -0.01 -0.08 -0.04 2.34 1.31 3jt3A1 TYR 666 H 0.05 0.80 -0.11 -0.55 8.29 8.48 3jt3A1 TYR 666 HA -0.07 -0.09 0.45 -0.75 4.56 4.10 3jt3A1 TYR 666 HB2 -0.07 0.08 0.07 -0.04 3.06 3.10 3jt3A1 TYR 666 HB3 -0.05 -0.02 -0.07 -0.04 2.98 2.81 3jt3A1 TYR 666 HD2 -0.07 0.29 -0.19 -0.04 7.15 7.14 3jt3A1 TYR 666 HE2 -0.01 0.03 -0.26 -0.04 6.85 6.57 3jt3A1 ARG 667 H 0.05 0.45 -0.14 -0.55 8.46 8.26 3jt3A1 ARG 667 HA 0.02 0.06 0.35 -0.75 4.34 4.02 3jt3A1 ARG 667 HB2 0.01 -0.05 0.13 -0.04 1.90 1.95 3jt3A1 ARG 667 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 3jt3A1 ARG 667 HG2 0.01 0.18 0.15 -0.04 1.67 1.96 3jt3A1 ARG 667 HG3 0.00 -0.05 -0.09 -0.04 1.67 1.49 3jt3A1 ARG 667 HD2 0.00 -0.08 0.03 -0.04 3.22 3.13 3jt3A1 ARG 667 HD3 0.01 0.00 0.08 -0.04 3.22 3.27 3jt3A1 CYS 668 H -0.03 0.33 -0.33 -0.55 8.50 7.92 3jt3A1 CYS 668 HA -0.01 0.11 0.75 -0.75 4.58 4.67 3jt3A1 CYS 668 HB2 -0.01 0.13 0.10 -0.04 2.97 3.15 3jt3A1 CYS 668 HB3 0.01 -0.06 0.01 -0.04 2.97 2.89 3jt3A1 ARG 669 H -0.10 0.57 0.17 -0.55 8.46 8.54 3jt3A1 ARG 669 HA -0.08 0.18 0.91 -0.75 4.34 4.60 3jt3A1 ARG 669 HB2 -0.12 -0.08 0.05 -0.04 1.90 1.71 3jt3A1 ARG 669 HB3 -0.18 0.15 0.14 -0.04 1.80 1.87 3jt3A1 ARG 669 HG2 -0.11 -0.04 0.12 -0.04 1.67 1.59 3jt3A1 ARG 669 HG3 -0.08 -0.02 0.06 -0.04 1.67 1.59 3jt3A1 ARG 669 HD2 -0.23 -0.02 0.01 -0.04 3.22 2.94 3jt3A1 ARG 669 HD3 -0.17 0.07 -0.03 -0.04 3.22 3.04 3jt3A1 GLY 670 H -0.12 0.36 0.06 -0.55 8.43 8.18 3jt3A1 GLY 670 HA2 -0.10 0.17 0.44 -0.51 4.01 4.01 3jt3A1 GLY 670 HA3 -0.15 0.01 0.67 -0.51 4.01 4.03 3jt3A1 GLY 671 H -0.42 0.48 -0.09 -0.55 8.43 7.86 3jt3A1 GLY 671 HA2 -1.80 0.02 0.24 -0.51 4.01 1.96 3jt3A1 GLY 671 HA3 -0.34 -0.07 0.52 -0.51 4.01 3.61 3jt3A1 CYS 672 H -0.29 0.14 -0.06 -0.55 8.50 7.75 3jt3A1 CYS 672 HA -0.22 0.22 0.56 -0.75 4.58 4.38 3jt3A1 CYS 672 HB2 -0.35 0.06 -0.19 -0.04 2.97 2.46 3jt3A1 CYS 672 HB3 -0.14 -0.10 -0.05 -0.04 2.97 2.64 3jt3A1 PRO 673 HA -0.56 0.15 0.46 -0.51 4.44 3.98 3jt3A1 PRO 673 HB2 -0.46 0.02 0.14 -0.04 2.28 1.94 3jt3A1 PRO 673 HB3 -1.48 -0.07 0.06 -0.04 2.02 0.49 3jt3A1 PRO 673 HG2 -0.19 0.10 0.05 -0.04 2.03 1.94 3jt3A1 PRO 673 HG3 -0.24 0.02 0.08 -0.04 2.03 1.85 3jt3A1 PRO 673 HD2 -0.18 0.20 0.11 -0.04 3.68 3.76 3jt3A1 PRO 673 HD3 -0.19 0.08 0.03 -0.04 3.65 3.53 3jt3A1 ALA 674 H -0.06 0.58 0.37 -0.55 8.40 8.73 3jt3A1 ALA 674 HA 0.05 0.28 0.97 -0.75 4.34 4.88 3jt3A1 ALA 674 HB3 0.24 -0.02 -0.11 -0.04 1.41 1.49 3jt3A1 ASP 675 H 0.03 0.91 0.20 -0.55 8.40 9.00 3jt3A1 ASP 675 HA 0.12 0.11 0.82 -0.75 4.63 4.92 3jt3A1 ASP 675 HB2 -0.01 0.02 -0.10 -0.04 2.71 2.57 3jt3A1 ASP 675 HB3 0.02 0.06 -0.02 -0.04 2.70 2.71 3jt3A1 TRP 676 H 0.33 0.25 0.13 -0.55 7.97 8.13 3jt3A1 TRP 676 HA 0.04 0.08 0.15 -0.75 4.62 4.13 3jt3A1 TRP 676 HB2 0.03 0.05 0.13 -0.04 3.23 3.40 3jt3A1 TRP 676 HB3 0.02 -0.05 0.12 -0.04 3.23 3.27 3jt3A1 TRP 676 HD1 0.01 0.23 0.10 -0.04 7.22 7.53 3jt3A1 TRP 676 HE1 -0.19 0.27 0.06 -0.04 10.20 10.30 3jt3A1 TRP 676 HE3 -0.01 -0.01 -0.48 -0.04 7.59 7.05 3jt3A1 TRP 676 HZ2 -1.26 0.05 0.05 -0.04 7.44 6.24 3jt3A1 TRP 676 HZ3 -0.02 -0.00 -0.07 -0.04 7.13 7.00 3jt3A1 TRP 676 HH2 -0.11 -0.06 -0.04 -0.04 7.19 6.93 3jt3A1 VAL 677 H 0.42 0.07 -0.21 -0.55 8.24 7.97 3jt3A1 VAL 677 HA 0.44 0.05 0.36 -0.75 4.13 4.23 3jt3A1 VAL 677 HB 0.39 0.03 0.00 -0.04 2.12 2.50 3jt3A1 VAL 677 HG13 0.21 0.01 -0.09 -0.04 0.97 1.06 3jt3A1 VAL 677 HG23 0.28 -0.00 -0.04 -0.04 0.95 1.15 3jt3A1 TRP 678 H 0.37 0.29 -0.22 -0.55 7.97 7.86 3jt3A1 TRP 678 HA -0.03 0.13 0.79 -0.75 4.62 4.75 3jt3A1 TRP 678 HB2 -0.00 0.02 0.14 -0.04 3.23 3.35 3jt3A1 TRP 678 HB3 -0.03 0.09 0.07 -0.04 3.23 3.33 3jt3A1 TRP 678 HD1 0.06 -0.08 -0.18 -0.04 7.22 6.98 3jt3A1 TRP 678 HE1 0.06 0.02 -0.08 -0.04 10.20 10.17 3jt3A1 TRP 678 HE3 0.02 0.07 0.04 -0.04 7.59 7.67 3jt3A1 TRP 678 HZ2 0.06 -0.01 -0.00 -0.04 7.44 7.45 3jt3A1 TRP 678 HZ3 0.06 -0.05 -0.01 -0.04 7.13 7.09 3jt3A1 TRP 678 HH2 0.09 -0.03 -0.01 -0.04 7.19 7.19 3jt3A1 ILE 679 H 0.01 0.30 -0.04 -0.55 8.25 7.97 3jt3A1 ILE 679 HA -0.13 0.02 0.30 -0.75 4.18 3.61 3jt3A1 ILE 679 HB -0.23 0.00 -0.06 -0.04 1.89 1.57 3jt3A1 ILE 679 HG12 -0.05 0.17 -0.07 -0.04 1.49 1.50 3jt3A1 ILE 679 HG13 -0.19 -0.05 -0.20 -0.04 1.21 0.73 3jt3A1 ILE 679 HG23 -0.42 -0.04 -0.14 -0.04 0.93 0.30 3jt3A1 ILE 679 HD13 -0.46 0.03 -0.38 -0.04 0.88 0.02 3jt3A1 VAL 680 H -0.44 0.49 -0.10 -0.55 8.24 7.64 3jt3A1 VAL 680 HA -0.31 -0.02 0.48 -0.75 4.13 3.52 3jt3A1 VAL 680 HB -0.79 0.07 0.05 -0.04 2.12 1.41 3jt3A1 VAL 680 HG13 -0.19 0.02 -0.09 -0.04 0.97 0.66 3jt3A1 VAL 680 HG23 -1.81 -0.01 -0.10 -0.04 0.95 -1.02 3jt3A1 PRO 681 HA -0.15 0.12 0.35 -0.51 4.44 4.25 3jt3A1 PRO 681 HB2 -0.20 0.15 0.05 -0.04 2.28 2.23 3jt3A1 PRO 681 HB3 -0.17 -0.15 0.14 -0.04 2.02 1.80 3jt3A1 PRO 681 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 3jt3A1 PRO 681 HG3 -0.04 0.05 0.16 -0.04 2.03 2.16 3jt3A1 PRO 681 HD2 -0.09 0.06 0.22 -0.04 3.68 3.83 3jt3A1 PRO 681 HD3 -0.12 0.25 0.36 -0.04 3.65 4.10 3jt3A1 PRO 682 HA -0.13 0.21 0.40 -0.51 4.44 4.41 3jt3A1 PRO 682 HB2 -0.13 -0.02 0.09 -0.04 2.28 2.18 3jt3A1 PRO 682 HB3 -0.16 0.12 0.07 -0.04 2.02 2.02 3jt3A1 PRO 682 HG2 -0.17 -0.07 -0.06 -0.04 2.03 1.69 3jt3A1 PRO 682 HG3 -0.16 0.05 -0.01 -0.04 2.03 1.87 3jt3A1 PRO 682 HD2 -0.18 -0.07 0.15 -0.04 3.68 3.53 3jt3A1 PRO 682 HD3 -0.16 0.27 0.15 -0.04 3.65 3.86 3jt3A1 MET 683 H -0.25 0.12 -0.45 -0.55 8.47 7.33 3jt3A1 MET 683 HA -0.13 0.15 0.34 -0.75 4.52 4.13 3jt3A1 MET 683 HB2 -0.14 -0.02 0.09 -0.04 2.15 2.04 3jt3A1 MET 683 HB3 -0.17 0.07 -0.04 -0.04 2.03 1.85 3jt3A1 MET 683 HG2 -0.51 -0.09 -0.06 -0.04 2.63 1.92 3jt3A1 MET 683 HG3 -0.50 0.03 -0.28 -0.04 2.56 1.77 3jt3A1 MET 683 HE3 -0.03 0.01 -0.09 -0.04 2.10 1.95 3jt3A1 SER 684 H -0.09 0.17 0.05 -0.55 8.46 8.05 3jt3A1 SER 684 HA -0.04 0.03 0.27 -0.75 4.49 4.00 3jt3A1 SER 684 HB2 0.03 0.11 -0.22 -0.04 3.95 3.83 3jt3A1 SER 684 HB3 0.11 -0.00 0.09 -0.04 3.93 4.09 3jt3A1 GLY 685 H -0.09 0.07 -0.49 -0.55 8.43 7.37 3jt3A1 GLY 685 HA2 -0.06 0.16 0.31 -0.51 4.01 3.91 3jt3A1 GLY 685 HA3 -0.07 0.06 0.25 -0.51 4.01 3.74 3jt3A1 SER 686 H -0.44 0.05 -0.15 -0.55 8.46 7.37 3jt3A1 SER 686 HA -0.62 0.12 0.24 -0.75 4.49 3.48 3jt3A1 SER 686 HB2 -0.41 0.04 0.08 -0.04 3.95 3.62 3jt3A1 SER 686 HB3 -1.61 0.00 0.04 -0.04 3.93 2.32 3jt3A1 ILE 687 H -0.02 0.23 -0.36 -0.55 8.25 7.55 3jt3A1 ILE 687 HA 0.12 0.22 0.97 -0.75 4.18 4.73 3jt3A1 ILE 687 HB 0.08 -0.02 0.15 -0.04 1.89 2.07 3jt3A1 ILE 687 HG12 0.07 -0.11 0.03 -0.04 1.49 1.44 3jt3A1 ILE 687 HG13 0.23 0.13 -0.08 -0.04 1.21 1.45 3jt3A1 ILE 687 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 3jt3A1 ILE 687 HD13 0.17 -0.02 -0.01 -0.04 0.88 0.97 3jt3A1 THR 688 H 0.11 0.53 -0.01 -0.55 8.28 8.36 3jt3A1 THR 688 HA 0.21 0.14 0.88 -0.75 4.39 4.86 3jt3A1 THR 688 HB 0.11 -0.07 0.15 -0.04 4.32 4.47 3jt3A1 THR 688 HG23 0.12 0.02 -0.05 -0.04 1.22 1.27 3jt3A1 PRO 689 HA 0.31 0.09 0.27 -0.51 4.44 4.60 3jt3A1 PRO 689 HB2 0.15 0.05 -0.06 -0.04 2.28 2.37 3jt3A1 PRO 689 HB3 0.13 0.05 0.05 -0.04 2.02 2.21 3jt3A1 PRO 689 HG2 0.14 0.07 -0.18 -0.04 2.03 2.02 3jt3A1 PRO 689 HG3 0.11 0.05 0.01 -0.04 2.03 2.17 3jt3A1 PRO 689 HD2 0.15 0.06 0.21 -0.04 3.68 4.05 3jt3A1 PRO 689 HD3 0.14 0.20 0.21 -0.04 3.65 4.16 3jt3A1 VAL 690 H 0.15 0.11 -0.29 -0.55 8.24 7.65 3jt3A1 VAL 690 HA 0.18 0.09 0.32 -0.75 4.13 3.96 3jt3A1 VAL 690 HB -0.09 0.05 -0.08 -0.04 2.12 1.96 3jt3A1 VAL 690 HG13 0.20 0.01 -0.02 -0.04 0.97 1.12 3jt3A1 VAL 690 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.84 3jt3A1 PHE 691 H 0.22 0.41 -0.38 -0.55 8.34 8.04 3jt3A1 PHE 691 HA -0.06 0.04 0.31 -0.75 4.62 4.16 3jt3A1 PHE 691 HB2 -0.08 0.23 -0.12 -0.04 3.15 3.14 3jt3A1 PHE 691 HB3 -0.36 0.07 0.03 -0.04 3.06 2.76 3jt3A1 PHE 691 HD2 -0.41 0.03 -0.17 -0.04 7.28 6.69 3jt3A1 PHE 691 HE2 0.13 0.00 -0.05 -0.04 7.38 7.41 3jt3A1 PHE 691 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.32 3jt3A1 HIS 692 H 0.38 0.36 -0.29 -0.55 8.41 8.31 3jt3A1 HIS 692 HA 0.30 0.13 0.37 -0.75 4.63 4.67 3jt3A1 HIS 692 HB2 0.24 0.08 0.11 -0.04 3.26 3.65 3jt3A1 HIS 692 HB3 0.30 -0.23 0.16 -0.04 3.20 3.39 3jt3A1 HIS 692 HD2 0.25 0.06 -0.03 -0.04 6.97 7.20 3jt3A1 HIS 692 HE1 0.19 -0.04 -0.02 -0.04 7.75 7.85 3jt3A1 GLN 693 H 0.34 0.41 -0.62 -0.55 8.47 8.06 3jt3A1 GLN 693 HA 0.23 0.02 0.73 -0.75 4.36 4.58 3jt3A1 GLN 693 HB2 0.21 -0.07 -0.02 -0.04 2.15 2.23 3jt3A1 GLN 693 HB3 0.27 0.17 0.12 -0.04 2.02 2.54 3jt3A1 GLN 693 HG2 0.20 -0.07 -0.14 -0.04 2.40 2.35 3jt3A1 GLN 693 HG3 0.20 0.22 -0.53 -0.04 2.39 2.23 3jt3A1 GLN 693 HE21 -0.04 -0.10 -0.26 -0.04 6.97 6.52 3jt3A1 GLN 693 HE22 0.04 0.49 -0.12 -0.04 7.69 8.06 3jt3A1 GLU 694 H 0.22 0.55 0.30 -0.55 8.60 9.12 3jt3A1 GLU 694 HA 0.14 0.04 0.65 -0.75 4.29 4.36 3jt3A1 GLU 694 HB2 0.09 -0.20 0.22 -0.04 2.09 2.16 3jt3A1 GLU 694 HB3 0.10 0.05 0.08 -0.04 1.99 2.18 3jt3A1 GLU 694 HG2 0.19 0.00 0.09 -0.04 2.34 2.59 3jt3A1 GLU 694 HG3 0.41 0.21 0.20 -0.04 2.34 3.12 3jt3A1 MET 695 H 0.16 0.18 0.26 -0.55 8.47 8.53 3jt3A1 MET 695 HA 0.18 0.15 0.76 -0.75 4.52 4.85 3jt3A1 MET 695 HB2 0.27 -0.13 0.03 -0.04 2.15 2.28 3jt3A1 MET 695 HB3 0.20 0.13 0.01 -0.04 2.03 2.33 3jt3A1 MET 695 HG2 0.28 0.04 -0.14 -0.04 2.63 2.77 3jt3A1 MET 695 HG3 0.34 0.15 -0.51 -0.04 2.56 2.50 3jt3A1 MET 695 HE3 0.15 0.02 -0.08 -0.04 2.10 2.14 3jt3A1 LEU 696 H 0.17 0.25 0.18 -0.55 8.37 8.42 3jt3A1 LEU 696 HA 0.11 0.13 0.87 -0.75 4.35 4.72 3jt3A1 LEU 696 HB2 0.29 -0.03 0.08 -0.04 1.64 1.94 3jt3A1 LEU 696 HB3 0.28 0.03 -0.07 -0.04 1.64 1.84 3jt3A1 LEU 696 HG 0.11 -0.02 -0.25 -0.04 1.64 1.45 3jt3A1 LEU 696 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.82 3jt3A1 LEU 696 HD23 0.02 0.03 -0.01 -0.04 0.89 0.88 3jt3A1 ASN 697 H 0.10 0.17 0.16 -0.55 8.53 8.42 3jt3A1 ASN 697 HA -0.10 0.11 1.11 -0.75 4.76 5.12 3jt3A1 ASN 697 HB2 0.06 0.12 -0.03 -0.04 2.88 2.98 3jt3A1 ASN 697 HB3 0.05 -0.05 0.11 -0.04 2.79 2.86 3jt3A1 ASN 697 HD21 -0.03 0.04 -0.10 -0.04 7.03 6.90 3jt3A1 ASN 697 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.65 3jt3A1 TYR 698 H -0.34 0.33 0.19 -0.55 8.29 7.93 3jt3A1 TYR 698 HA 0.01 0.10 0.40 -0.75 4.56 4.32 3jt3A1 TYR 698 HB2 0.03 0.00 0.01 -0.04 3.06 3.06 3jt3A1 TYR 698 HB3 0.04 0.10 -0.01 -0.04 2.98 3.07 3jt3A1 TYR 698 HD2 0.02 0.02 -0.50 -0.04 7.15 6.64 3jt3A1 TYR 698 HE2 0.00 0.04 -0.27 -0.04 6.85 6.58 3jt3A1 ARG 699 H 0.18 0.23 0.01 -0.55 8.46 8.32 3jt3A1 ARG 699 HA -0.00 0.20 0.71 -0.75 4.34 4.49 3jt3A1 ARG 699 HB2 0.04 0.01 -0.04 -0.04 1.90 1.87 3jt3A1 ARG 699 HB3 0.01 0.04 -0.05 -0.04 1.80 1.76 3jt3A1 ARG 699 HG2 -0.01 0.00 -0.35 -0.04 1.67 1.27 3jt3A1 ARG 699 HG3 0.02 -0.01 -0.27 -0.04 1.67 1.37 3jt3A1 ARG 699 HD2 -0.04 0.04 -0.05 -0.04 3.22 3.12 3jt3A1 ARG 699 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.12 3jt3A1 LEU 700 H 0.00 0.30 0.22 -0.55 8.37 8.35 3jt3A1 LEU 700 HA 0.06 0.07 0.80 -0.75 4.35 4.53 3jt3A1 LEU 700 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 3jt3A1 LEU 700 HB3 0.02 0.09 0.02 -0.04 1.64 1.74 3jt3A1 LEU 700 HG 0.21 -0.08 -0.21 -0.04 1.64 1.52 3jt3A1 LEU 700 HD13 0.08 0.01 -0.11 -0.04 0.93 0.86 3jt3A1 LEU 700 HD23 0.12 0.00 -0.18 -0.04 0.89 0.79 3jt3A1 THR 701 H 0.03 0.24 0.18 -0.55 8.28 8.18 3jt3A1 THR 701 HA -0.03 0.15 0.52 -0.75 4.39 4.27 3jt3A1 THR 701 HB 0.00 -0.03 -0.20 -0.04 4.32 4.05 3jt3A1 THR 701 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 3jt3A1 PRO 702 HA -0.07 0.02 0.44 -0.51 4.44 4.32 3jt3A1 PRO 702 HB2 -0.11 0.09 -0.04 -0.04 2.28 2.17 3jt3A1 PRO 702 HB3 -0.15 0.06 0.26 -0.04 2.02 2.15 3jt3A1 PRO 702 HG2 0.13 0.06 0.17 -0.04 2.03 2.35 3jt3A1 PRO 702 HG3 0.06 -0.17 0.17 -0.04 2.03 2.06 3jt3A1 PRO 702 HD2 0.07 0.12 0.20 -0.04 3.68 4.02 3jt3A1 PRO 702 HD3 0.23 0.10 0.33 -0.04 3.65 4.27 3jt3A1 SER 703 H -0.19 0.42 0.37 -0.55 8.46 8.52 3jt3A1 SER 703 HA -0.21 0.26 0.93 -0.75 4.49 4.71 3jt3A1 SER 703 HB2 -0.09 0.05 0.04 -0.04 3.95 3.92 3jt3A1 SER 703 HB3 -0.08 0.33 -0.13 -0.04 3.93 4.01 3jt3A1 PHE 704 H -0.05 0.25 0.19 -0.55 8.34 8.18 3jt3A1 PHE 704 HA -0.07 0.30 0.94 -0.75 4.62 5.03 3jt3A1 PHE 704 HB2 -0.18 -0.03 0.07 -0.04 3.15 2.96 3jt3A1 PHE 704 HB3 -0.09 -0.01 -0.10 -0.04 3.06 2.83 3jt3A1 PHE 704 HD2 -0.14 0.06 -0.23 -0.04 7.28 6.92 3jt3A1 PHE 704 HE2 -0.23 0.03 -0.22 -0.04 7.38 6.93 3jt3A1 PHE 704 HZ -0.40 0.02 -0.11 -0.04 7.32 6.79 3jt3A1 GLU 705 H 0.06 0.61 0.33 -0.55 8.60 9.04 3jt3A1 GLU 705 HA -0.17 0.13 0.86 -0.75 4.29 4.35 3jt3A1 GLU 705 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.03 3jt3A1 GLU 705 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 3jt3A1 GLU 705 HG2 -0.05 -0.05 -0.41 -0.04 2.34 1.80 3jt3A1 GLU 705 HG3 -0.03 -0.02 -0.13 -0.04 2.34 2.12 3jt3A1 TYR 706 H -0.12 0.11 0.15 -0.55 8.29 7.88 3jt3A1 TYR 706 HA -0.01 0.10 0.65 -0.75 4.56 4.56 3jt3A1 TYR 706 HB2 -0.03 -0.01 0.02 -0.04 3.06 3.01 3jt3A1 TYR 706 HB3 -0.03 0.04 0.04 -0.04 2.98 2.99 3jt3A1 TYR 706 HD2 -0.03 0.02 0.01 -0.04 7.15 7.11 3jt3A1 TYR 706 HE2 -0.08 0.07 0.01 -0.04 6.85 6.81 3jt3A1 GLN 707 H 0.08 0.35 0.21 -0.55 8.47 8.57 3jt3A1 GLN 707 HA 0.00 0.09 0.56 -0.75 4.36 4.26 3jt3A1 GLN 707 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.10 3jt3A1 GLN 707 HB3 0.01 -0.02 -0.18 -0.04 2.02 1.79 3jt3A1 GLN 707 HG2 0.01 0.03 0.07 -0.04 2.40 2.46 3jt3A1 GLN 707 HG3 -0.08 0.14 -0.18 -0.04 2.39 2.24 3jt3A1 GLN 707 HE21 0.05 0.41 -0.07 -0.04 6.97 7.32 3jt3A1 GLN 707 HE22 0.02 0.42 -0.32 -0.04 7.69 7.77 3jt3A1 PRO 708 HA -0.16 -0.03 0.30 -0.51 4.44 4.03 3jt3A1 PRO 708 HB2 -0.19 0.10 -0.15 -0.04 2.28 1.99 3jt3A1 PRO 708 HB3 -0.15 0.00 0.05 -0.04 2.02 1.88 3jt3A1 PRO 708 HG2 -0.08 0.05 -0.00 -0.04 2.03 1.96 3jt3A1 PRO 708 HG3 -0.07 0.02 0.04 -0.04 2.03 1.98 3jt3A1 PRO 708 HD2 -0.08 0.12 0.08 -0.04 3.68 3.76 3jt3A1 PRO 708 HD3 -0.04 0.12 0.17 -0.04 3.65 3.86 3jt3A1 ASP 709 H -0.39 0.03 0.16 -0.55 8.40 7.65 3jt3A1 ASP 709 HA -0.72 0.24 0.67 -0.75 4.63 4.06 3jt3A1 ASP 709 HB2 -0.96 -0.05 0.15 -0.04 2.71 1.81 3jt3A1 ASP 709 HB3 -2.78 -0.11 0.04 -0.04 2.70 -0.20 3jt3A1 PRO 710 HA -0.49 0.12 0.28 -0.51 4.44 3.84 3jt3A1 PRO 710 HB2 -2.45 0.00 -0.07 -0.04 2.28 -0.28 3jt3A1 PRO 710 HB3 -0.72 0.05 -0.00 -0.04 2.02 1.31 3jt3A1 PRO 710 HG2 -1.34 -0.02 0.06 -0.04 2.03 0.70 3jt3A1 PRO 710 HG3 -0.63 0.13 -0.04 -0.04 2.03 1.45 3jt3A1 PRO 710 HD2 -0.96 0.06 0.26 -0.04 3.68 3.00 3jt3A1 PRO 710 HD3 -0.53 0.36 0.22 -0.04 3.65 3.65 3jt3A1 TRP 711 H -1.03 0.11 -0.21 -0.55 7.97 6.29 3jt3A1 TRP 711 HA -0.14 0.13 0.28 -0.75 4.62 4.14 3jt3A1 TRP 711 HB2 0.19 0.05 -0.01 -0.04 3.23 3.42 3jt3A1 TRP 711 HB3 0.10 0.01 0.04 -0.04 3.23 3.34 3jt3A1 TRP 711 HD1 0.04 0.05 -0.17 -0.04 7.22 7.10 3jt3A1 TRP 711 HE1 0.02 0.00 -0.04 -0.04 10.20 10.14 3jt3A1 TRP 711 HE3 -0.37 -0.00 0.01 -0.04 7.59 7.19 3jt3A1 TRP 711 HZ2 0.02 -0.02 0.00 -0.04 7.44 7.41 3jt3A1 TRP 711 HZ3 0.12 0.21 0.04 -0.04 7.13 7.45 3jt3A1 TRP 711 HH2 -0.03 0.02 0.04 -0.04 7.19 7.17 3jt3A1 ASN 712 H -0.58 0.13 -0.38 -0.55 8.53 7.15 3jt3A1 ASN 712 HA 0.07 0.08 0.46 -0.75 4.76 4.62 3jt3A1 ASN 712 HB2 -0.26 0.14 0.01 -0.04 2.88 2.73 3jt3A1 ASN 712 HB3 -0.07 -0.01 0.13 -0.04 2.79 2.79 3jt3A1 ASN 712 HD21 -0.17 -0.03 0.02 -0.04 7.03 6.81 3jt3A1 ASN 712 HD22 -0.33 -0.02 0.07 -0.04 7.74 7.41 3jt3A1 THR 713 H -0.05 0.23 -0.80 -0.55 8.28 7.12 3jt3A1 THR 713 HA -0.03 0.11 0.67 -0.75 4.39 4.38 3jt3A1 THR 713 HB -0.15 0.04 0.07 -0.04 4.32 4.24 3jt3A1 THR 713 HG23 -0.05 -0.02 -0.16 -0.04 1.22 0.94 3jt3A1 HIS 714 H -0.01 0.68 0.21 -0.55 8.41 8.75 3jt3A1 HIS 714 HA -0.08 -0.02 0.30 -0.75 4.63 4.07 3jt3A1 HIS 714 HB2 -0.02 -0.04 0.02 -0.04 3.26 3.19 3jt3A1 HIS 714 HB3 -0.05 -0.02 0.02 -0.04 3.20 3.11 3jt3A1 HIS 714 HD2 -1.59 -0.06 -0.22 -0.04 6.97 5.05 3jt3A1 HIS 714 HE1 -0.22 0.10 -0.23 -0.04 7.75 7.36 3jt3A1 VAL 715 H -0.28 0.13 0.19 -0.55 8.24 7.73 3jt3A1 VAL 715 HA -0.11 0.18 0.97 -0.75 4.13 4.41 3jt3A1 VAL 715 HB -0.06 -0.04 0.00 -0.04 2.12 1.98 3jt3A1 VAL 715 HG13 0.00 0.03 0.01 -0.04 0.97 0.98 3jt3A1 VAL 715 HG23 -0.09 0.01 0.14 -0.04 0.95 0.97 3jt3A1 TRP 716 H 0.23 0.17 0.03 -0.55 7.97 7.85 3jt3A1 TRP 716 HA -0.12 0.14 0.07 -0.75 4.62 3.96 3jt3A1 TRP 716 HB2 0.00 -0.01 0.09 -0.04 3.23 3.27 3jt3A1 TRP 716 HB3 0.03 0.00 0.06 -0.04 3.23 3.29 3jt3A1 TRP 716 HD1 0.05 0.02 0.04 -0.04 7.22 7.29 3jt3A1 TRP 716 HE1 0.31 0.06 -0.01 -0.04 10.20 10.52 3jt3A1 TRP 716 HE3 0.10 -0.03 0.02 -0.04 7.59 7.64 3jt3A1 TRP 716 HZ2 0.55 -0.04 -0.04 -0.04 7.44 7.87 3jt3A1 TRP 716 HZ3 -0.04 0.04 0.02 -0.04 7.13 7.11 3jt3A1 TRP 716 HH2 -0.12 -0.00 -0.04 -0.04 7.19 6.99