============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 1 0.840 40.863 11.385 33.957 -99.200 -91.000 TRP 6 1.040 29.669 2.752 21.567 -99.200 -91.000 TRP6 6 1.020 29.542 5.065 21.114 -99.200 -91.000 TRP 20 1.040 35.769 3.132 17.324 -99.200 -91.000 TRP6 20 1.020 33.736 3.810 18.335 -99.200 -91.000 TYR 57 0.840 15.716 -0.282 23.450 -99.200 -91.000 TYR 59 0.840 8.997 7.759 26.971 -99.200 -91.000 HIS 79 0.900 17.239 20.254 5.210 -99.200 -91.000 TYR 92 0.840 13.755 5.454 12.001 -99.200 -91.000 TRP 107 1.040 -4.155 -1.210 9.937 -99.200 -91.000 TRP6 107 1.020 -2.059 -1.210 11.014 -99.200 -91.000 HIS 117 0.900 5.958 -7.329 16.448 -99.200 -91.000 TRP 126 1.040 6.250 -2.897 21.415 -99.200 -91.000 TRP6 126 1.020 5.631 -5.179 21.351 -99.200 -91.000 PHE 142 1.000 0.870 -5.011 24.301 -99.200 -91.000 PHE 145 1.000 -4.135 -7.061 15.893 -99.200 -91.000 PHE 146 1.000 0.273 -9.108 14.619 -99.200 -91.000 TYR 182 0.840 13.761 -15.227 12.181 -99.200 -91.000 TYR 183 0.840 18.086 -7.005 18.316 -99.200 -91.000 TYR 185 0.840 15.427 -0.481 11.963 -99.200 -91.000 PHE 189 1.000 12.821 -7.446 4.057 -99.200 -91.000 PHE 201 1.000 3.998 -4.552 12.406 -99.200 -91.000 TRP 208 1.040 13.559 1.232 -1.312 -99.200 -91.000 TRP6 208 1.020 13.925 1.513 -3.631 -99.200 -91.000 TRP 219 1.040 19.242 -13.207 5.261 -99.200 -91.000 TRP6 219 1.020 17.860 -11.312 4.969 -99.200 -91.000 PHE 228 1.000 9.835 -8.481 -0.067 -99.200 -91.000 HIS 247 0.900 4.498 8.115 5.762 -99.200 -91.000 HIS 254 0.900 17.820 3.567 15.557 -99.200 -91.000 HIS 265 0.900 36.136 14.842 27.380 -99.200 -91.000 HIS 272 0.900 40.380 13.056 16.908 -99.200 -91.000 PHE 277 1.000 38.941 5.191 13.336 -99.200 -91.000 PHE 288 1.000 36.675 0.042 12.938 -99.200 -91.000 PHE 291 1.000 29.262 6.259 10.802 -99.200 -91.000 PHE 300 1.000 27.879 4.627 15.704 -99.200 -91.000 TYR 316 0.840 13.082 12.487 27.696 -99.200 -91.000 TYR 319 0.840 16.594 13.226 18.824 -99.200 -91.000 TYR 324 0.840 8.465 7.580 19.362 -99.200 -91.000 PHE 341 1.000 16.657 0.355 34.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsfA1 TYR 342 HA -0.01 0.05 0.21 -0.75 4.56 4.05 2dsfA1 TYR 342 HB2 -0.03 -0.02 -0.02 -0.04 3.06 2.96 2dsfA1 TYR 342 HB3 -0.11 -0.00 0.08 -0.04 2.98 2.91 2dsfA1 TYR 342 HD2 -0.02 0.01 0.03 -0.04 7.15 7.13 2dsfA1 TYR 342 HE2 -0.02 0.00 0.01 -0.04 6.85 6.81 2dsfA1 THR 343 H 0.13 0.30 0.08 -0.55 8.28 8.24 2dsfA1 THR 343 HA 0.70 0.11 0.73 -0.75 4.39 5.18 2dsfA1 THR 343 HB 0.09 -0.01 0.20 -0.04 4.32 4.56 2dsfA1 THR 343 HG23 0.15 -0.01 0.02 -0.04 1.22 1.33 2dsfA1 ARG 344 H 0.17 0.11 -0.23 -0.55 8.46 7.96 2dsfA1 ARG 344 HA 0.05 0.30 0.87 -0.75 4.34 4.81 2dsfA1 ARG 344 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 2dsfA1 ARG 344 HB3 0.04 -0.04 -0.12 -0.04 1.80 1.64 2dsfA1 ARG 344 HG2 -0.00 0.03 0.10 -0.04 1.67 1.75 2dsfA1 ARG 344 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.53 2dsfA1 ARG 344 HD2 -0.02 -0.09 -0.29 -0.04 3.22 2.77 2dsfA1 ARG 344 HD3 -0.04 0.22 -0.01 -0.04 3.22 3.36 2dsfA1 VAL 345 H 0.03 0.71 0.23 -0.55 8.24 8.65 2dsfA1 VAL 345 HA 0.10 0.15 0.82 -0.75 4.13 4.44 2dsfA1 VAL 345 HB 0.09 0.07 0.09 -0.04 2.12 2.32 2dsfA1 VAL 345 HG13 0.27 -0.05 -0.29 -0.04 0.97 0.87 2dsfA1 VAL 345 HG23 0.14 0.01 -0.23 -0.04 0.95 0.83 2dsfA1 VAL 346 H 0.06 0.17 0.10 -0.55 8.24 8.02 2dsfA1 VAL 346 HA 0.03 0.30 0.93 -0.75 4.13 4.63 2dsfA1 VAL 346 HB 0.00 -0.18 0.10 -0.04 2.12 2.01 2dsfA1 VAL 346 HG13 0.00 0.05 -0.20 -0.04 0.97 0.78 2dsfA1 VAL 346 HG23 0.01 0.05 -0.17 -0.04 0.95 0.80 2dsfA1 TRP 347 H 0.18 0.80 0.39 -0.55 7.97 8.79 2dsfA1 TRP 347 HA 0.00 0.18 0.78 -0.75 4.62 4.83 2dsfA1 TRP 347 HB2 -0.15 0.04 0.02 -0.04 3.23 3.10 2dsfA1 TRP 347 HB3 -0.01 -0.06 -0.04 -0.04 3.23 3.07 2dsfA1 TRP 347 HD1 0.10 -0.05 -0.28 -0.04 7.22 6.95 2dsfA1 TRP 347 HE1 -0.06 -0.07 0.02 -0.04 10.20 10.05 2dsfA1 TRP 347 HE3 0.08 0.01 -0.22 -0.04 7.59 7.42 2dsfA1 TRP 347 HZ2 -0.06 -0.05 -0.15 -0.04 7.44 7.13 2dsfA1 TRP 347 HZ3 0.28 0.05 -0.18 -0.04 7.13 7.23 2dsfA1 TRP 347 HH2 0.40 -0.02 -0.19 -0.04 7.19 7.34 2dsfA1 CYS 348 H -0.56 0.56 0.33 -0.55 8.50 8.27 2dsfA1 CYS 348 HA -0.02 0.20 0.98 -0.75 4.58 4.99 2dsfA1 CYS 348 HB2 -0.18 0.03 -0.08 -0.04 2.97 2.70 2dsfA1 CYS 348 HB3 -0.21 -0.08 0.03 -0.04 2.97 2.67 2dsfA1 ALA 349 H 0.08 0.74 0.27 -0.55 8.40 8.94 2dsfA1 ALA 349 HA 0.17 0.04 0.66 -0.75 4.34 4.46 2dsfA1 ALA 349 HB3 0.12 -0.00 -0.16 -0.04 1.41 1.33 2dsfA1 VAL 350 H 0.05 0.15 0.13 -0.55 8.24 8.03 2dsfA1 VAL 350 HA -0.04 0.23 0.76 -0.75 4.13 4.33 2dsfA1 VAL 350 HB -0.00 -0.03 0.20 -0.04 2.12 2.24 2dsfA1 VAL 350 HG13 -0.09 -0.04 -0.23 -0.04 0.97 0.56 2dsfA1 VAL 350 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 2dsfA1 GLY 351 H -0.03 0.70 0.24 -0.55 8.43 8.79 2dsfA1 GLY 351 HA2 -0.04 0.10 0.37 -0.51 4.01 3.93 2dsfA1 GLY 351 HA3 -0.06 -0.00 0.60 -0.51 4.01 4.04 2dsfA1 PRO 352 HA 0.01 0.12 0.46 -0.51 4.44 4.52 2dsfA1 PRO 352 HB2 0.00 0.10 -0.01 -0.04 2.28 2.33 2dsfA1 PRO 352 HB3 -0.00 0.10 0.09 -0.04 2.02 2.16 2dsfA1 PRO 352 HG2 -0.02 -0.02 0.12 -0.04 2.03 2.08 2dsfA1 PRO 352 HG3 -0.02 0.11 0.08 -0.04 2.03 2.17 2dsfA1 PRO 352 HD2 -0.04 0.07 0.25 -0.04 3.68 3.91 2dsfA1 PRO 352 HD3 -0.02 0.20 0.08 -0.04 3.65 3.87 2dsfA1 GLU 353 H 0.01 0.11 -0.11 -0.55 8.60 8.06 2dsfA1 GLU 353 HA 0.04 0.18 0.47 -0.75 4.29 4.22 2dsfA1 GLU 353 HB2 0.03 -0.08 0.07 -0.04 2.09 2.07 2dsfA1 GLU 353 HB3 0.06 0.07 -0.07 -0.04 1.99 2.01 2dsfA1 GLU 353 HG2 0.05 0.08 0.02 -0.04 2.34 2.45 2dsfA1 GLU 353 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 2dsfA1 GLU 354 H 0.04 0.18 -0.24 -0.55 8.60 8.03 2dsfA1 GLU 354 HA 0.09 0.12 0.47 -0.75 4.29 4.22 2dsfA1 GLU 354 HB2 0.06 0.19 -0.10 -0.04 2.09 2.20 2dsfA1 GLU 354 HB3 0.12 -0.02 0.01 -0.04 1.99 2.06 2dsfA1 GLU 354 HG2 0.10 -0.07 0.05 -0.04 2.34 2.39 2dsfA1 GLU 354 HG3 0.07 0.04 0.09 -0.04 2.34 2.50 2dsfA1 GLN 355 H 0.04 0.24 -0.45 -0.55 8.47 7.76 2dsfA1 GLN 355 HA 0.07 0.06 0.42 -0.75 4.36 4.15 2dsfA1 GLN 355 HB2 0.03 0.07 -0.01 -0.04 2.15 2.19 2dsfA1 GLN 355 HB3 0.03 0.14 0.02 -0.04 2.02 2.16 2dsfA1 GLN 355 HG2 0.03 -0.04 0.03 -0.04 2.40 2.38 2dsfA1 GLN 355 HG3 0.02 -0.02 -0.08 -0.04 2.39 2.27 2dsfA1 GLN 355 HE21 0.01 0.02 -0.05 -0.04 6.97 6.90 2dsfA1 GLN 355 HE22 0.01 -0.07 -0.06 -0.04 7.69 7.53 2dsfA1 LYS 356 H 0.05 0.23 -0.50 -0.55 8.42 7.65 2dsfA1 LYS 356 HA 0.04 0.11 0.60 -0.75 4.32 4.31 2dsfA1 LYS 356 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 2dsfA1 LYS 356 HB3 0.05 0.14 0.15 -0.04 1.79 2.09 2dsfA1 LYS 356 HG2 0.05 0.03 -0.15 -0.04 1.46 1.35 2dsfA1 LYS 356 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2dsfA1 LYS 356 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.67 2dsfA1 LYS 356 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 2dsfA1 LYS 356 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2dsfA1 LYS 356 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2dsfA1 LYS 357 H 0.09 0.24 -0.13 -0.55 8.42 8.07 2dsfA1 LYS 357 HA 0.14 0.14 0.51 -0.75 4.32 4.35 2dsfA1 LYS 357 HB2 0.10 0.03 0.10 -0.04 1.87 2.06 2dsfA1 LYS 357 HB3 0.12 -0.05 0.03 -0.04 1.79 1.85 2dsfA1 LYS 357 HG2 0.23 -0.05 -0.03 -0.04 1.46 1.57 2dsfA1 LYS 357 HG3 0.15 0.05 0.10 -0.04 1.46 1.73 2dsfA1 LYS 357 HD2 0.07 -0.10 0.02 -0.04 1.69 1.63 2dsfA1 LYS 357 HD3 0.09 -0.05 -0.11 -0.04 1.68 1.57 2dsfA1 LYS 357 HE2 -0.09 -0.09 0.03 -0.04 2.99 2.80 2dsfA1 LYS 357 HE3 -0.16 0.08 0.04 -0.04 2.99 2.91 2dsfA1 CYS 358 H 0.12 0.24 -0.60 -0.55 8.50 7.71 2dsfA1 CYS 358 HA 0.28 0.10 0.49 -0.75 4.58 4.69 2dsfA1 CYS 358 HB2 0.19 0.07 0.04 -0.04 2.97 3.22 2dsfA1 CYS 358 HB3 0.10 0.08 0.08 -0.04 2.97 3.19 2dsfA1 GLN 359 H 0.04 0.52 -0.05 -0.55 8.47 8.44 2dsfA1 GLN 359 HA -0.05 0.03 0.39 -0.75 4.36 3.97 2dsfA1 GLN 359 HB2 0.00 0.07 0.13 -0.04 2.15 2.31 2dsfA1 GLN 359 HB3 -0.03 0.00 0.04 -0.04 2.02 2.00 2dsfA1 GLN 359 HG2 -0.02 -0.03 0.05 -0.04 2.40 2.36 2dsfA1 GLN 359 HG3 0.01 0.08 0.10 -0.04 2.39 2.54 2dsfA1 GLN 359 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 2dsfA1 GLN 359 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 2dsfA1 GLN 360 H 0.01 0.23 -0.65 -0.55 8.47 7.51 2dsfA1 GLN 360 HA -0.12 0.05 0.41 -0.75 4.36 3.94 2dsfA1 GLN 360 HB2 0.03 0.20 0.12 -0.04 2.15 2.46 2dsfA1 GLN 360 HB3 -0.02 0.10 0.01 -0.04 2.02 2.06 2dsfA1 GLN 360 HG2 -0.10 0.01 -0.01 -0.04 2.40 2.27 2dsfA1 GLN 360 HG3 -0.04 -0.04 0.05 -0.04 2.39 2.32 2dsfA1 GLN 360 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 2dsfA1 GLN 360 HE22 0.03 -0.03 0.00 -0.04 7.69 7.66 2dsfA1 TRP 361 H 0.00 0.31 -0.24 -0.55 7.97 7.50 2dsfA1 TRP 361 HA -1.39 0.03 0.35 -0.75 4.62 2.86 2dsfA1 TRP 361 HB2 0.02 0.07 0.10 -0.04 3.23 3.37 2dsfA1 TRP 361 HB3 -0.19 0.10 0.16 -0.04 3.23 3.26 2dsfA1 TRP 361 HD1 -0.75 -0.02 -0.01 -0.04 7.22 6.40 2dsfA1 TRP 361 HE1 -0.19 0.01 -0.10 -0.04 10.20 9.87 2dsfA1 TRP 361 HE3 -0.32 0.00 -0.08 -0.04 7.59 7.15 2dsfA1 TRP 361 HZ2 -0.16 0.00 -0.11 -0.04 7.44 7.13 2dsfA1 TRP 361 HZ3 -1.94 -0.07 -0.11 -0.04 7.13 4.97 2dsfA1 TRP 361 HH2 -1.07 -0.04 -0.13 -0.04 7.19 5.91 2dsfA1 SER 362 H -0.16 0.56 -0.28 -0.55 8.46 8.04 2dsfA1 SER 362 HA -0.42 0.01 0.30 -0.75 4.49 3.62 2dsfA1 SER 362 HB2 -0.19 -0.05 -0.01 -0.04 3.95 3.66 2dsfA1 SER 362 HB3 -0.14 0.13 0.07 -0.04 3.93 3.96 2dsfA1 GLN 363 H -0.18 0.38 -0.35 -0.55 8.47 7.77 2dsfA1 GLN 363 HA -0.09 0.03 0.53 -0.75 4.36 4.08 2dsfA1 GLN 363 HB2 -0.14 0.16 0.22 -0.04 2.15 2.35 2dsfA1 GLN 363 HB3 -0.10 0.00 -0.00 -0.04 2.02 1.88 2dsfA1 GLN 363 HG2 -0.06 -0.03 0.05 -0.04 2.40 2.32 2dsfA1 GLN 363 HG3 -0.07 -0.01 0.04 -0.04 2.39 2.31 2dsfA1 GLN 363 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 2dsfA1 GLN 363 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 2dsfA1 GLN 364 H -0.27 0.43 -0.02 -0.55 8.47 8.06 2dsfA1 GLN 364 HA -0.01 0.02 0.35 -0.75 4.36 3.96 2dsfA1 GLN 364 HB2 -0.56 0.10 0.06 -0.04 2.15 1.71 2dsfA1 GLN 364 HB3 0.09 -0.03 0.04 -0.04 2.02 2.07 2dsfA1 GLN 364 HG2 -0.44 0.15 0.08 -0.04 2.40 2.15 2dsfA1 GLN 364 HG3 -0.34 -0.03 -0.06 -0.04 2.39 1.92 2dsfA1 GLN 364 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2dsfA1 GLN 364 HE22 -0.10 0.01 0.01 -0.04 7.69 7.57 2dsfA1 SER 365 H -0.14 0.23 -0.78 -0.55 8.46 7.22 2dsfA1 SER 365 HA 0.17 0.21 0.79 -0.75 4.49 4.90 2dsfA1 SER 365 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.93 2dsfA1 SER 365 HB3 -0.08 0.07 -0.01 -0.04 3.93 3.86 2dsfA1 GLY 366 H -0.03 0.70 -0.10 -0.55 8.43 8.46 2dsfA1 GLY 366 HA2 -0.02 0.02 0.36 -0.51 4.01 3.87 2dsfA1 GLY 366 HA3 0.01 0.02 0.37 -0.51 4.01 3.89 2dsfA1 GLN 367 H -0.08 0.18 -0.45 -0.55 8.47 7.56 2dsfA1 GLN 367 HA -0.13 0.19 0.38 -0.75 4.36 4.04 2dsfA1 GLN 367 HB2 -0.05 0.18 0.05 -0.04 2.15 2.29 2dsfA1 GLN 367 HB3 -0.07 -0.06 0.12 -0.04 2.02 1.97 2dsfA1 GLN 367 HG2 -0.09 0.17 -0.05 -0.04 2.40 2.39 2dsfA1 GLN 367 HG3 -0.05 -0.05 -0.38 -0.04 2.39 1.86 2dsfA1 GLN 367 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.80 2dsfA1 GLN 367 HE22 -0.08 0.03 -0.03 -0.04 7.69 7.58 2dsfA1 ASN 368 H -0.05 0.40 -0.12 -0.55 8.53 8.21 2dsfA1 ASN 368 HA -0.01 0.09 0.55 -0.75 4.76 4.64 2dsfA1 ASN 368 HB2 0.04 -0.01 0.13 -0.04 2.88 3.00 2dsfA1 ASN 368 HB3 0.06 0.01 0.20 -0.04 2.79 3.01 2dsfA1 ASN 368 HD21 0.08 -0.07 0.00 -0.04 7.03 7.00 2dsfA1 ASN 368 HD22 0.11 0.00 0.05 -0.04 7.74 7.86 2dsfA1 VAL 369 H -0.19 0.02 -0.43 -0.55 8.24 7.08 2dsfA1 VAL 369 HA -0.21 0.29 0.86 -0.75 4.13 4.32 2dsfA1 VAL 369 HB -0.88 -0.03 -0.08 -0.04 2.12 1.08 2dsfA1 VAL 369 HG13 -1.15 -0.03 -0.25 -0.04 0.97 -0.49 2dsfA1 VAL 369 HG23 -0.64 -0.01 -0.20 -0.04 0.95 0.05 2dsfA1 THR 370 H -0.13 0.66 0.40 -0.55 8.28 8.66 2dsfA1 THR 370 HA -0.12 0.10 0.76 -0.75 4.39 4.37 2dsfA1 THR 370 HB -0.04 0.02 -0.12 -0.04 4.32 4.14 2dsfA1 THR 370 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.06 2dsfA1 CYS 371 H -0.04 0.17 0.14 -0.55 8.50 8.23 2dsfA1 CYS 371 HA 0.06 0.31 1.29 -0.75 4.58 5.49 2dsfA1 CYS 371 HB2 0.02 -0.01 -0.02 -0.04 2.97 2.91 2dsfA1 CYS 371 HB3 0.08 0.03 0.03 -0.04 2.97 3.06 2dsfA1 ALA 372 H 0.05 0.69 0.47 -0.55 8.40 9.06 2dsfA1 ALA 372 HA -0.01 0.15 0.76 -0.75 4.34 4.50 2dsfA1 ALA 372 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 2dsfA1 THR 373 H -0.01 0.27 0.16 -0.55 8.28 8.15 2dsfA1 THR 373 HA 0.01 0.29 1.06 -0.75 4.39 5.00 2dsfA1 THR 373 HB -0.00 0.00 0.01 -0.04 4.32 4.29 2dsfA1 THR 373 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 2dsfA1 ALA 374 H -0.02 0.66 0.34 -0.55 8.40 8.83 2dsfA1 ALA 374 HA -0.04 0.19 0.74 -0.75 4.34 4.48 2dsfA1 ALA 374 HB3 -0.06 0.01 -0.10 -0.04 1.41 1.21 2dsfA1 SER 375 H -0.04 0.21 0.14 -0.55 8.46 8.23 2dsfA1 SER 375 HA -0.05 0.08 0.71 -0.75 4.49 4.48 2dsfA1 SER 375 HB2 -0.03 0.04 0.09 -0.04 3.95 4.00 2dsfA1 SER 375 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 2dsfA1 THR 376 H -0.06 0.14 -0.11 -0.55 8.28 7.70 2dsfA1 THR 376 HA -0.09 0.30 0.61 -0.75 4.39 4.45 2dsfA1 THR 376 HB -0.06 0.02 0.15 -0.04 4.32 4.38 2dsfA1 THR 376 HG23 -0.04 0.03 -0.24 -0.04 1.22 0.93 2dsfA1 THR 377 H -0.16 0.32 0.16 -0.55 8.28 8.06 2dsfA1 THR 377 HA -0.20 0.11 0.37 -0.75 4.39 3.91 2dsfA1 THR 377 HB -0.81 0.03 0.13 -0.04 4.32 3.63 2dsfA1 THR 377 HG23 -0.73 0.01 -0.12 -0.04 1.22 0.34 2dsfA1 ASP 378 H -0.16 0.12 -0.14 -0.55 8.40 7.67 2dsfA1 ASP 378 HA -0.07 0.11 0.37 -0.75 4.63 4.28 2dsfA1 ASP 378 HB2 0.04 -0.05 0.04 -0.04 2.71 2.70 2dsfA1 ASP 378 HB3 0.30 0.11 -0.07 -0.04 2.70 2.99 2dsfA1 ASP 379 H -0.06 0.07 -0.27 -0.55 8.40 7.60 2dsfA1 ASP 379 HA -0.08 0.13 0.39 -0.75 4.63 4.32 2dsfA1 ASP 379 HB2 -0.06 -0.06 0.09 -0.04 2.71 2.64 2dsfA1 ASP 379 HB3 -0.06 0.08 0.02 -0.04 2.70 2.69 2dsfA1 CYS 380 H -0.12 0.31 -0.33 -0.55 8.50 7.81 2dsfA1 CYS 380 HA -0.12 0.02 0.22 -0.75 4.58 3.95 2dsfA1 CYS 380 HB2 -0.15 0.05 0.10 -0.04 2.97 2.93 2dsfA1 CYS 380 HB3 -0.16 0.03 -0.14 -0.04 2.97 2.65 2dsfA1 ILE 381 H -0.19 0.39 -0.27 -0.55 8.25 7.63 2dsfA1 ILE 381 HA -0.19 0.00 0.22 -0.75 4.18 3.47 2dsfA1 ILE 381 HB -0.32 0.13 0.04 -0.04 1.89 1.70 2dsfA1 ILE 381 HG12 -0.18 0.29 0.08 -0.04 1.49 1.64 2dsfA1 ILE 381 HG13 -0.08 -0.06 -0.06 -0.04 1.21 0.96 2dsfA1 ILE 381 HG23 -0.17 -0.01 -0.12 -0.04 0.93 0.58 2dsfA1 ILE 381 HD13 -0.12 -0.04 -0.13 -0.04 0.88 0.55 2dsfA1 VAL 382 H -0.34 0.47 -0.16 -0.55 8.24 7.65 2dsfA1 VAL 382 HA -0.43 0.02 0.39 -0.75 4.13 3.36 2dsfA1 VAL 382 HB -0.20 0.07 0.19 -0.04 2.12 2.13 2dsfA1 VAL 382 HG13 -0.14 -0.00 -0.15 -0.04 0.97 0.64 2dsfA1 VAL 382 HG23 -0.63 0.03 0.00 -0.04 0.95 0.31 2dsfA1 LEU 383 H -0.15 0.66 -0.08 -0.55 8.37 8.24 2dsfA1 LEU 383 HA -0.09 0.00 0.33 -0.75 4.35 3.83 2dsfA1 LEU 383 HB2 -0.11 0.12 0.02 -0.04 1.64 1.63 2dsfA1 LEU 383 HB3 -0.08 -0.03 -0.17 -0.04 1.64 1.32 2dsfA1 LEU 383 HG -0.08 0.05 -0.08 -0.04 1.64 1.49 2dsfA1 LEU 383 HD13 -0.06 -0.00 -0.19 -0.04 0.93 0.65 2dsfA1 LEU 383 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 2dsfA1 VAL 384 H -0.15 0.47 -0.38 -0.55 8.24 7.63 2dsfA1 VAL 384 HA -0.10 0.12 0.31 -0.75 4.13 3.70 2dsfA1 VAL 384 HB -0.15 0.14 -0.00 -0.04 2.12 2.06 2dsfA1 VAL 384 HG13 -0.11 0.01 -0.26 -0.04 0.97 0.57 2dsfA1 VAL 384 HG23 -0.17 0.01 -0.31 -0.04 0.95 0.44 2dsfA1 LEU 385 H -0.16 0.46 -0.10 -0.55 8.37 8.03 2dsfA1 LEU 385 HA -0.10 0.00 0.43 -0.75 4.35 3.93 2dsfA1 LEU 385 HB2 -0.17 0.15 0.25 -0.04 1.64 1.82 2dsfA1 LEU 385 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.45 2dsfA1 LEU 385 HG -0.19 0.04 0.02 -0.04 1.64 1.47 2dsfA1 LEU 385 HD13 -0.23 -0.05 -0.01 -0.04 0.93 0.60 2dsfA1 LEU 385 HD23 -0.09 0.01 0.08 -0.04 0.89 0.85 2dsfA1 LYS 386 H -0.10 0.50 -0.09 -0.55 8.42 8.17 2dsfA1 LYS 386 HA -0.06 0.02 0.41 -0.75 4.32 3.94 2dsfA1 LYS 386 HB2 -0.07 0.05 0.12 -0.04 1.87 1.93 2dsfA1 LYS 386 HB3 -0.05 -0.03 0.02 -0.04 1.79 1.70 2dsfA1 LYS 386 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.36 2dsfA1 LYS 386 HG3 -0.09 0.13 -0.05 -0.04 1.46 1.41 2dsfA1 LYS 386 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2dsfA1 LYS 386 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 2dsfA1 LYS 386 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 2dsfA1 LYS 386 HE3 -0.07 -0.04 -0.15 -0.04 2.99 2.69 2dsfA1 GLY 387 H -0.07 0.23 -0.47 -0.55 8.43 7.57 2dsfA1 GLY 387 HA2 -0.05 0.11 0.33 -0.51 4.01 3.89 2dsfA1 GLY 387 HA3 -0.04 0.10 0.68 -0.51 4.01 4.24 2dsfA1 GLU 388 H -0.06 0.29 -0.02 -0.55 8.60 8.26 2dsfA1 GLU 388 HA -0.03 0.13 0.52 -0.75 4.29 4.15 2dsfA1 GLU 388 HB2 -0.05 0.01 0.09 -0.04 2.09 2.10 2dsfA1 GLU 388 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.86 2dsfA1 GLU 388 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 2dsfA1 GLU 388 HG3 -0.03 0.07 -0.13 -0.04 2.34 2.20 2dsfA1 ALA 389 H -0.06 0.30 -0.31 -0.55 8.40 7.78 2dsfA1 ALA 389 HA -0.04 0.13 0.51 -0.75 4.34 4.19 2dsfA1 ALA 389 HB3 -0.09 -0.03 -0.29 -0.04 1.41 0.97 2dsfA1 ASP 390 H -0.06 0.81 0.30 -0.55 8.40 8.90 2dsfA1 ASP 390 HA -0.05 0.24 1.08 -0.75 4.63 5.15 2dsfA1 ASP 390 HB2 0.03 0.03 0.15 -0.04 2.71 2.87 2dsfA1 ASP 390 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.63 2dsfA1 ALA 391 H -0.27 0.35 0.31 -0.55 8.40 8.24 2dsfA1 ALA 391 HA -0.30 0.19 0.66 -0.75 4.34 4.14 2dsfA1 ALA 391 HB3 -0.32 0.01 -0.13 -0.04 1.41 0.92 2dsfA1 LEU 392 H -0.47 0.54 0.36 -0.55 8.37 8.26 2dsfA1 LEU 392 HA -1.32 0.08 0.56 -0.75 4.35 2.92 2dsfA1 LEU 392 HB2 -0.28 0.06 0.21 -0.04 1.64 1.58 2dsfA1 LEU 392 HB3 -0.45 0.04 -0.11 -0.04 1.64 1.08 2dsfA1 LEU 392 HG -0.16 0.01 -0.39 -0.04 1.64 1.06 2dsfA1 LEU 392 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 2dsfA1 LEU 392 HD23 -0.22 0.01 -0.18 -0.04 0.89 0.46 2dsfA1 ASN 393 H -0.03 0.21 0.18 -0.55 8.53 8.35 2dsfA1 ASN 393 HA 0.08 0.17 0.64 -0.75 4.76 4.89 2dsfA1 ASN 393 HB2 0.17 0.00 -0.05 -0.04 2.88 2.96 2dsfA1 ASN 393 HB3 -0.02 0.25 0.16 -0.04 2.79 3.14 2dsfA1 ASN 393 HD21 0.34 -0.16 -0.16 -0.04 7.03 7.01 2dsfA1 ASN 393 HD22 0.16 0.21 -0.07 -0.04 7.74 8.00 2dsfA1 LEU 394 H 0.09 0.73 0.28 -0.55 8.37 8.92 2dsfA1 LEU 394 HA 0.02 0.20 1.18 -0.75 4.35 5.00 2dsfA1 LEU 394 HB2 0.07 0.05 -0.06 -0.04 1.64 1.66 2dsfA1 LEU 394 HB3 0.13 -0.06 -0.01 -0.04 1.64 1.66 2dsfA1 LEU 394 HG -0.03 0.03 -0.50 -0.04 1.64 1.09 2dsfA1 LEU 394 HD13 0.02 -0.00 -0.28 -0.04 0.93 0.62 2dsfA1 LEU 394 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 2dsfA1 ASP 395 H -0.11 0.15 0.20 -0.55 8.40 8.09 2dsfA1 ASP 395 HA -1.06 0.11 0.53 -0.75 4.63 3.46 2dsfA1 ASP 395 HB2 -0.57 0.09 0.16 -0.04 2.71 2.34 2dsfA1 ASP 395 HB3 -0.17 0.04 0.20 -0.04 2.70 2.73 2dsfA1 GLY 396 H 0.30 0.28 0.14 -0.55 8.43 8.59 2dsfA1 GLY 396 HA2 0.28 0.13 0.28 -0.51 4.01 4.19 2dsfA1 GLY 396 HA3 0.32 0.17 0.32 -0.51 4.01 4.31 2dsfA1 GLY 397 H 0.10 -0.15 -0.45 -0.55 8.43 7.38 2dsfA1 GLY 397 HA2 0.10 0.12 0.39 -0.51 4.01 4.12 2dsfA1 GLY 397 HA3 -0.06 0.22 0.40 -0.51 4.01 4.07 2dsfA1 TYR 398 H 0.02 0.22 -0.09 -0.55 8.29 7.88 2dsfA1 TYR 398 HA 0.07 0.14 0.52 -0.75 4.56 4.53 2dsfA1 TYR 398 HB2 0.01 0.02 0.06 -0.04 3.06 3.10 2dsfA1 TYR 398 HB3 0.01 0.03 -0.04 -0.04 2.98 2.94 2dsfA1 TYR 398 HD2 0.01 -0.01 -0.00 -0.04 7.15 7.10 2dsfA1 TYR 398 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 2dsfA1 ILE 399 H 0.18 0.24 -0.33 -0.55 8.25 7.80 2dsfA1 ILE 399 HA 0.06 0.04 0.22 -0.75 4.18 3.75 2dsfA1 ILE 399 HB 0.25 0.15 0.04 -0.04 1.89 2.29 2dsfA1 ILE 399 HG12 0.07 0.02 -0.14 -0.04 1.49 1.39 2dsfA1 ILE 399 HG13 0.14 -0.02 -0.24 -0.04 1.21 1.05 2dsfA1 ILE 399 HG23 0.21 0.01 -0.24 -0.04 0.93 0.86 2dsfA1 ILE 399 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.86 2dsfA1 TYR 400 H 0.28 0.40 -0.32 -0.55 8.29 8.10 2dsfA1 TYR 400 HA 0.15 0.00 0.28 -0.75 4.56 4.24 2dsfA1 TYR 400 HB2 0.04 0.02 0.07 -0.04 3.06 3.14 2dsfA1 TYR 400 HB3 0.02 0.16 0.09 -0.04 2.98 3.21 2dsfA1 TYR 400 HD2 0.11 -0.04 -0.07 -0.04 7.15 7.12 2dsfA1 TYR 400 HE2 0.05 0.02 -0.05 -0.04 6.85 6.83 2dsfA1 THR 401 H 0.17 0.23 -0.28 -0.55 8.28 7.85 2dsfA1 THR 401 HA -0.09 0.08 0.28 -0.75 4.39 3.91 2dsfA1 THR 401 HB 0.15 0.13 0.15 -0.04 4.32 4.72 2dsfA1 THR 401 HG23 0.16 -0.01 -0.26 -0.04 1.22 1.07 2dsfA1 ALA 402 H -0.00 0.66 -0.11 -0.55 8.40 8.41 2dsfA1 ALA 402 HA -0.08 -0.02 0.29 -0.75 4.34 3.78 2dsfA1 ALA 402 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.28 2dsfA1 GLY 403 H -0.38 0.88 -0.11 -0.55 8.43 8.27 2dsfA1 GLY 403 HA2 -0.38 0.24 0.42 -0.51 4.01 3.78 2dsfA1 GLY 403 HA3 -1.48 -0.04 0.30 -0.51 4.01 2.29 2dsfA1 LYS 404 H -0.43 0.53 -0.31 -0.55 8.42 7.66 2dsfA1 LYS 404 HA -0.14 0.03 0.57 -0.75 4.32 4.03 2dsfA1 LYS 404 HB2 -0.17 0.24 0.16 -0.04 1.87 2.06 2dsfA1 LYS 404 HB3 -0.11 -0.62 0.24 -0.04 1.79 1.26 2dsfA1 LYS 404 HG2 -0.22 -0.07 0.06 -0.04 1.46 1.18 2dsfA1 LYS 404 HG3 -0.54 0.28 0.07 -0.04 1.46 1.23 2dsfA1 LYS 404 HD2 -0.27 0.04 -0.06 -0.04 1.69 1.36 2dsfA1 LYS 404 HD3 -0.11 -0.14 0.02 -0.04 1.68 1.41 2dsfA1 LYS 404 HE2 -0.37 -0.05 -0.02 -0.04 2.99 2.50 2dsfA1 LYS 404 HE3 -0.03 0.06 -0.06 -0.04 2.99 2.92 2dsfA1 CYS 405 H -0.14 0.46 -0.28 -0.55 8.50 7.99 2dsfA1 CYS 405 HA -0.03 0.16 0.89 -0.75 4.58 4.84 2dsfA1 CYS 405 HB2 -0.06 0.08 0.12 -0.04 2.97 3.07 2dsfA1 CYS 405 HB3 -0.04 0.00 0.20 -0.04 2.97 3.10 2dsfA1 GLY 406 H -0.10 0.37 -0.54 -0.55 8.43 7.62 2dsfA1 GLY 406 HA2 -0.03 0.02 0.34 -0.51 4.01 3.82 2dsfA1 GLY 406 HA3 -0.04 0.05 0.43 -0.51 4.01 3.94 2dsfA1 LEU 407 H -0.11 0.30 -0.24 -0.55 8.37 7.77 2dsfA1 LEU 407 HA -0.05 0.09 0.71 -0.75 4.35 4.34 2dsfA1 LEU 407 HB2 -0.09 -0.15 -0.22 -0.04 1.64 1.14 2dsfA1 LEU 407 HB3 -0.08 0.10 -0.05 -0.04 1.64 1.57 2dsfA1 LEU 407 HG -0.11 0.08 -0.13 -0.04 1.64 1.45 2dsfA1 LEU 407 HD13 -0.12 -0.02 -0.17 -0.04 0.93 0.58 2dsfA1 LEU 407 HD23 -0.09 -0.01 -0.26 -0.04 0.89 0.50 2dsfA1 VAL 408 H -0.03 0.59 0.29 -0.55 8.24 8.54 2dsfA1 VAL 408 HA 0.03 0.17 1.05 -0.75 4.13 4.62 2dsfA1 VAL 408 HB 0.04 0.14 0.07 -0.04 2.12 2.33 2dsfA1 VAL 408 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 2dsfA1 VAL 408 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.76 2dsfA1 PRO 409 HA -0.10 0.09 0.53 -0.51 4.44 4.44 2dsfA1 PRO 409 HB2 -0.06 0.05 -0.11 -0.04 2.28 2.12 2dsfA1 PRO 409 HB3 -0.47 0.03 -0.08 -0.04 2.02 1.46 2dsfA1 PRO 409 HG2 0.12 -0.07 -0.13 -0.04 2.03 1.91 2dsfA1 PRO 409 HG3 -0.07 0.03 -0.08 -0.04 2.03 1.87 2dsfA1 PRO 409 HD2 0.11 0.07 0.17 -0.04 3.68 3.99 2dsfA1 PRO 409 HD3 0.03 0.14 -0.23 -0.04 3.65 3.55 2dsfA1 VAL 410 H -0.04 0.33 0.25 -0.55 8.24 8.23 2dsfA1 VAL 410 HA 0.02 0.30 1.24 -0.75 4.13 4.94 2dsfA1 VAL 410 HB 0.07 -0.08 0.08 -0.04 2.12 2.15 2dsfA1 VAL 410 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.84 2dsfA1 VAL 410 HG23 0.02 0.03 -0.24 -0.04 0.95 0.72 2dsfA1 LEU 411 H 0.05 0.23 0.30 -0.55 8.37 8.41 2dsfA1 LEU 411 HA 0.07 0.31 0.80 -0.75 4.35 4.77 2dsfA1 LEU 411 HB2 0.16 -0.13 -0.02 -0.04 1.64 1.61 2dsfA1 LEU 411 HB3 0.12 0.06 -0.09 -0.04 1.64 1.69 2dsfA1 LEU 411 HG 0.10 -0.07 -0.46 -0.04 1.64 1.17 2dsfA1 LEU 411 HD13 0.15 -0.00 -0.12 -0.04 0.93 0.92 2dsfA1 LEU 411 HD23 0.07 0.03 -0.11 -0.04 0.89 0.84 2dsfA1 ALA 412 H 0.08 0.66 0.19 -0.55 8.40 8.79 2dsfA1 ALA 412 HA 0.12 0.09 1.10 -0.75 4.34 4.90 2dsfA1 ALA 412 HB3 0.16 0.03 -0.03 -0.04 1.41 1.53 2dsfA1 GLU 413 H 0.16 0.50 0.25 -0.55 8.60 8.96 2dsfA1 GLU 413 HA -0.01 0.09 0.57 -0.75 4.29 4.19 2dsfA1 GLU 413 HB2 0.10 -0.05 0.12 -0.04 2.09 2.22 2dsfA1 GLU 413 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 2dsfA1 GLU 413 HG2 0.14 0.06 -0.06 -0.04 2.34 2.44 2dsfA1 GLU 413 HG3 0.25 0.04 -0.12 -0.04 2.34 2.47 2dsfA1 ASN 414 H -0.11 0.44 0.37 -0.55 8.53 8.68 2dsfA1 ASN 414 HA -0.01 0.05 0.86 -0.75 4.76 4.90 2dsfA1 ASN 414 HB2 -0.02 0.05 -0.11 -0.04 2.88 2.76 2dsfA1 ASN 414 HB3 -0.04 -0.08 -0.03 -0.04 2.79 2.59 2dsfA1 ASN 414 HD21 -0.03 0.27 -0.38 -0.04 7.03 6.84 2dsfA1 ASN 414 HD22 -0.01 0.07 -0.12 -0.04 7.74 7.63 2dsfA1 ARG 415 H -0.04 0.20 0.22 -0.55 8.46 8.29 2dsfA1 ARG 415 HA -0.09 0.06 0.99 -0.75 4.34 4.54 2dsfA1 ARG 415 HB2 -0.08 0.02 0.18 -0.04 1.90 1.98 2dsfA1 ARG 415 HB3 -0.09 0.04 0.06 -0.04 1.80 1.76 2dsfA1 ARG 415 HG2 -0.05 -0.11 0.05 -0.04 1.67 1.52 2dsfA1 ARG 415 HG3 -0.05 0.12 -0.08 -0.04 1.67 1.62 2dsfA1 ARG 415 HD2 -0.09 0.06 0.01 -0.04 3.22 3.16 2dsfA1 ARG 415 HD3 -0.09 -0.13 -0.00 -0.04 3.22 2.96 2dsfA1 LYS 416 H -0.07 0.12 0.15 -0.55 8.42 8.07 2dsfA1 LYS 416 HA -0.04 0.06 0.38 -0.75 4.32 3.97 2dsfA1 LYS 416 HB2 -0.06 0.03 -0.07 -0.04 1.87 1.72 2dsfA1 LYS 416 HB3 -0.05 0.06 0.10 -0.04 1.79 1.86 2dsfA1 LYS 416 HG2 -0.07 -0.09 0.19 -0.04 1.46 1.46 2dsfA1 LYS 416 HG3 -0.08 -0.02 0.08 -0.04 1.46 1.39 2dsfA1 LYS 416 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 2dsfA1 LYS 416 HD3 -0.05 0.04 0.02 -0.04 1.68 1.65 2dsfA1 LYS 416 HE2 -0.05 0.00 0.00 -0.04 2.99 2.90 2dsfA1 LYS 416 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 2dsfA1 SER 417 H -0.02 0.22 0.19 -0.55 8.46 8.30 2dsfA1 SER 417 HA -0.04 0.13 0.98 -0.75 4.49 4.81 2dsfA1 SER 417 HB2 0.02 -0.17 0.17 -0.04 3.95 3.93 2dsfA1 SER 417 HB3 0.01 0.05 -0.06 -0.04 3.93 3.88 2dsfA1 SER 418 H -0.04 0.09 0.20 -0.55 8.46 8.17 2dsfA1 SER 418 HA -0.03 0.18 0.74 -0.75 4.49 4.63 2dsfA1 SER 418 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 2dsfA1 SER 418 HB3 -0.05 0.03 0.04 -0.04 3.93 3.91 2dsfA1 LYS 419 H -0.03 0.08 0.12 -0.55 8.42 8.04 2dsfA1 LYS 419 HA -0.09 0.13 0.71 -0.75 4.32 4.31 2dsfA1 LYS 419 HB2 -0.09 0.00 0.03 -0.04 1.87 1.76 2dsfA1 LYS 419 HB3 -0.11 0.03 0.03 -0.04 1.79 1.70 2dsfA1 LYS 419 HG2 -0.20 0.00 0.10 -0.04 1.46 1.32 2dsfA1 LYS 419 HG3 -0.20 0.03 0.02 -0.04 1.46 1.27 2dsfA1 LYS 419 HD2 -0.99 0.04 -0.11 -0.04 1.69 0.60 2dsfA1 LYS 419 HD3 -0.86 -0.11 0.01 -0.04 1.68 0.67 2dsfA1 LYS 419 HE2 -0.32 -0.01 0.03 -0.04 2.99 2.65 2dsfA1 LYS 419 HE3 -0.31 0.02 0.00 -0.04 2.99 2.66 2dsfA1 HIS 420 H -0.13 0.13 0.11 -0.55 8.41 7.97 2dsfA1 HIS 420 HA -0.01 -0.03 0.32 -0.75 4.63 4.15 2dsfA1 HIS 420 HB2 -0.02 0.27 -0.11 -0.04 3.26 3.35 2dsfA1 HIS 420 HB3 -0.01 0.05 0.23 -0.04 3.20 3.43 2dsfA1 HIS 420 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.94 2dsfA1 HIS 420 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 2dsfA1 SER 421 H 0.02 0.01 -0.26 -0.55 8.46 7.69 2dsfA1 SER 421 HA 0.02 0.22 0.37 -0.75 4.49 4.34 2dsfA1 SER 421 HB2 -0.00 0.03 -0.12 -0.04 3.95 3.81 2dsfA1 SER 421 HB3 -0.00 0.12 -0.11 -0.04 3.93 3.89 2dsfA1 SER 422 H 0.02 -0.04 -0.07 -0.55 8.46 7.83 2dsfA1 SER 422 HA 0.01 0.10 0.41 -0.75 4.49 4.25 2dsfA1 SER 422 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 2dsfA1 SER 422 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 2dsfA1 LEU 423 H 0.04 -0.04 -0.40 -0.55 8.37 7.42 2dsfA1 LEU 423 HA 0.01 -0.00 0.38 -0.75 4.35 3.98 2dsfA1 LEU 423 HB2 0.01 0.16 -0.00 -0.04 1.64 1.76 2dsfA1 LEU 423 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.57 2dsfA1 LEU 423 HG 0.03 -0.08 -0.07 -0.04 1.64 1.49 2dsfA1 LEU 423 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.93 2dsfA1 LEU 423 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 2dsfA1 ASP 424 H 0.00 0.03 0.13 -0.55 8.40 8.02 2dsfA1 ASP 424 HA -0.00 0.15 0.42 -0.75 4.63 4.45 2dsfA1 ASP 424 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 2dsfA1 ASP 424 HB3 0.00 -0.14 -0.06 -0.04 2.70 2.46 2dsfA1 CYS 425 H -0.01 0.14 0.13 -0.55 8.50 8.21 2dsfA1 CYS 425 HA -0.02 0.20 0.34 -0.75 4.58 4.34 2dsfA1 CYS 425 HB2 -0.02 0.05 0.05 -0.04 2.97 3.02 2dsfA1 CYS 425 HB3 -0.01 -0.07 0.06 -0.04 2.97 2.91 2dsfA1 VAL 426 H 0.00 0.07 -0.07 -0.55 8.24 7.69 2dsfA1 VAL 426 HA 0.01 0.12 0.30 -0.75 4.13 3.81 2dsfA1 VAL 426 HB 0.01 -0.03 -0.00 -0.04 2.12 2.06 2dsfA1 VAL 426 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 2dsfA1 VAL 426 HG23 0.02 0.03 0.04 -0.04 0.95 0.99 2dsfA1 LEU 427 H -0.00 0.07 -0.64 -0.55 8.37 7.25 2dsfA1 LEU 427 HA 0.00 0.13 0.81 -0.75 4.35 4.54 2dsfA1 LEU 427 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.54 2dsfA1 LEU 427 HB3 -0.00 0.00 -0.02 -0.04 1.64 1.58 2dsfA1 LEU 427 HG 0.01 -0.10 -0.16 -0.04 1.64 1.35 2dsfA1 LEU 427 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2dsfA1 LEU 427 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 2dsfA1 ARG 428 H -0.02 0.22 -0.08 -0.55 8.46 8.02 2dsfA1 ARG 428 HA -0.10 -0.07 0.36 -0.75 4.34 3.77 2dsfA1 ARG 428 HB2 -0.03 0.21 0.03 -0.04 1.90 2.07 2dsfA1 ARG 428 HB3 -0.04 -0.02 0.10 -0.04 1.80 1.79 2dsfA1 ARG 428 HG2 -0.19 0.10 0.07 -0.04 1.67 1.61 2dsfA1 ARG 428 HG3 -0.06 -0.05 0.11 -0.04 1.67 1.63 2dsfA1 ARG 428 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2dsfA1 ARG 428 HD3 0.04 -0.06 0.04 -0.04 3.22 3.20 2dsfA1 PRO 429 HA -0.09 0.10 0.51 -0.51 4.44 4.46 2dsfA1 PRO 429 HB2 -0.49 -0.05 -0.01 -0.04 2.28 1.69 2dsfA1 PRO 429 HB3 -0.15 0.02 0.10 -0.04 2.02 1.95 2dsfA1 PRO 429 HG2 -0.52 -0.05 0.08 -0.04 2.03 1.50 2dsfA1 PRO 429 HG3 -0.16 0.06 0.10 -0.04 2.03 1.99 2dsfA1 PRO 429 HD2 -0.42 0.01 0.23 -0.04 3.68 3.46 2dsfA1 PRO 429 HD3 -0.16 0.25 0.15 -0.04 3.65 3.85 2dsfA1 THR 430 H -0.02 0.12 0.20 -0.55 8.28 8.03 2dsfA1 THR 430 HA -0.01 0.15 0.77 -0.75 4.39 4.55 2dsfA1 THR 430 HB 0.05 -0.16 0.11 -0.04 4.32 4.27 2dsfA1 THR 430 HG23 0.07 0.04 -0.02 -0.04 1.22 1.27 2dsfA1 GLU 431 H 0.00 0.11 0.20 -0.55 8.60 8.37 2dsfA1 GLU 431 HA -0.00 0.22 0.80 -0.75 4.29 4.56 2dsfA1 GLU 431 HB2 -0.00 -0.00 0.14 -0.04 2.09 2.18 2dsfA1 GLU 431 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.96 2dsfA1 GLU 431 HG2 0.08 -0.00 -0.05 -0.04 2.34 2.32 2dsfA1 GLU 431 HG3 0.06 0.09 -0.09 -0.04 2.34 2.36 2dsfA1 GLY 432 H 0.00 -0.04 0.06 -0.55 8.43 7.91 2dsfA1 GLY 432 HA2 -0.07 -0.03 0.42 -0.51 4.01 3.82 2dsfA1 GLY 432 HA3 -0.12 0.21 0.71 -0.51 4.01 4.30 2dsfA1 TYR 433 H -0.38 0.43 0.33 -0.55 8.29 8.11 2dsfA1 TYR 433 HA -0.10 0.23 0.81 -0.75 4.56 4.75 2dsfA1 TYR 433 HB2 -0.11 -0.11 0.11 -0.04 3.06 2.90 2dsfA1 TYR 433 HB3 -0.10 0.10 -0.15 -0.04 2.98 2.79 2dsfA1 TYR 433 HD2 -0.05 0.04 -0.31 -0.04 7.15 6.79 2dsfA1 TYR 433 HE2 0.10 -0.03 -0.09 -0.04 6.85 6.79 2dsfA1 LEU 434 H 0.05 0.09 0.18 -0.55 8.37 8.15 2dsfA1 LEU 434 HA -0.11 0.30 0.91 -0.75 4.35 4.69 2dsfA1 LEU 434 HB2 0.03 -0.17 0.13 -0.04 1.64 1.59 2dsfA1 LEU 434 HB3 -0.02 0.16 -0.04 -0.04 1.64 1.69 2dsfA1 LEU 434 HG -0.04 -0.07 0.02 -0.04 1.64 1.51 2dsfA1 LEU 434 HD13 0.07 0.06 -0.24 -0.04 0.93 0.78 2dsfA1 LEU 434 HD23 -0.29 0.02 -0.21 -0.04 0.89 0.38 2dsfA1 ALA 435 H -0.02 0.85 0.42 -0.55 8.40 9.09 2dsfA1 ALA 435 HA 0.16 0.01 0.70 -0.75 4.34 4.46 2dsfA1 ALA 435 HB3 0.06 -0.00 0.09 -0.04 1.41 1.52 2dsfA1 VAL 436 H 0.12 0.53 0.43 -0.55 8.24 8.77 2dsfA1 VAL 436 HA 0.13 0.13 1.10 -0.75 4.13 4.74 2dsfA1 VAL 436 HB 0.09 0.08 0.11 -0.04 2.12 2.37 2dsfA1 VAL 436 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.93 2dsfA1 VAL 436 HG23 0.05 -0.04 -0.28 -0.04 0.95 0.65 2dsfA1 ALA 437 H 0.14 0.29 0.23 -0.55 8.40 8.52 2dsfA1 ALA 437 HA 0.08 0.25 0.94 -0.75 4.34 4.85 2dsfA1 ALA 437 HB3 0.35 0.02 0.06 -0.04 1.41 1.80 2dsfA1 VAL 438 H -0.08 0.57 0.34 -0.55 8.24 8.51 2dsfA1 VAL 438 HA 0.07 0.35 1.25 -0.75 4.13 5.04 2dsfA1 VAL 438 HB 0.06 -0.02 0.01 -0.04 2.12 2.13 2dsfA1 VAL 438 HG13 0.10 0.04 0.01 -0.04 0.97 1.08 2dsfA1 VAL 438 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.72 2dsfA1 VAL 439 H 0.13 0.50 0.39 -0.55 8.24 8.70 2dsfA1 VAL 439 HA 0.04 0.27 0.85 -0.75 4.13 4.54 2dsfA1 VAL 439 HB 0.03 0.09 0.13 -0.04 2.12 2.33 2dsfA1 VAL 439 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.62 2dsfA1 VAL 439 HG23 0.07 0.03 -0.31 -0.04 0.95 0.70 2dsfA1 LYS 440 H 0.04 0.27 0.20 -0.55 8.42 8.38 2dsfA1 LYS 440 HA -0.01 0.22 0.88 -0.75 4.32 4.65 2dsfA1 LYS 440 HB2 -0.01 0.08 0.20 -0.04 1.87 2.11 2dsfA1 LYS 440 HB3 -0.05 -0.17 0.04 -0.04 1.79 1.57 2dsfA1 LYS 440 HG2 -0.09 -0.00 0.06 -0.04 1.46 1.39 2dsfA1 LYS 440 HG3 -0.24 0.05 0.17 -0.04 1.46 1.40 2dsfA1 LYS 440 HD2 0.20 -0.07 -0.07 -0.04 1.69 1.71 2dsfA1 LYS 440 HD3 0.04 0.07 -0.01 -0.04 1.68 1.74 2dsfA1 LYS 440 HE2 -0.10 -0.12 0.06 -0.04 2.99 2.79 2dsfA1 LYS 440 HE3 0.10 0.00 0.04 -0.04 2.99 3.09 2dsfA1 LYS 441 H -0.14 0.85 0.10 -0.55 8.42 8.68 2dsfA1 LYS 441 HA -0.01 0.05 0.15 -0.75 4.32 3.76 2dsfA1 LYS 441 HB2 -0.06 0.11 -0.20 -0.04 1.87 1.68 2dsfA1 LYS 441 HB3 -0.11 -0.08 0.07 -0.04 1.79 1.64 2dsfA1 LYS 441 HG2 -0.02 -0.03 -0.10 -0.04 1.46 1.26 2dsfA1 LYS 441 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.38 2dsfA1 LYS 441 HD2 -0.07 -0.04 -0.13 -0.04 1.69 1.41 2dsfA1 LYS 441 HD3 -0.04 -0.02 -0.27 -0.04 1.68 1.31 2dsfA1 LYS 441 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 2dsfA1 LYS 441 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2dsfA1 ALA 442 H -0.10 0.13 -0.12 -0.55 8.40 7.76 2dsfA1 ALA 442 HA -0.04 0.01 0.31 -0.75 4.34 3.87 2dsfA1 ALA 442 HB3 -0.06 0.01 0.06 -0.04 1.41 1.37 2dsfA1 ASN 443 H -0.03 0.34 -0.85 -0.55 8.53 7.45 2dsfA1 ASN 443 HA -0.01 0.07 0.66 -0.75 4.76 4.72 2dsfA1 ASN 443 HB2 -0.02 -0.11 0.11 -0.04 2.88 2.82 2dsfA1 ASN 443 HB3 -0.00 0.06 0.27 -0.04 2.79 3.08 2dsfA1 ASN 443 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 2dsfA1 ASN 443 HD22 -0.01 0.02 0.04 -0.04 7.74 7.74 2dsfA1 GLU 444 H -0.01 0.26 -0.07 -0.55 8.60 8.23 2dsfA1 GLU 444 HA 0.00 0.08 0.33 -0.75 4.29 3.96 2dsfA1 GLU 444 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 2dsfA1 GLU 444 HB3 0.00 -0.07 0.06 -0.04 1.99 1.94 2dsfA1 GLU 444 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 2dsfA1 GLU 444 HG3 -0.01 0.19 -0.01 -0.04 2.34 2.46 2dsfA1 GLY 445 H 0.01 0.13 0.10 -0.55 8.43 8.12 2dsfA1 GLY 445 HA2 0.02 -0.03 0.32 -0.51 4.01 3.80 2dsfA1 GLY 445 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 2dsfA1 LEU 446 H 0.01 0.37 -0.71 -0.55 8.37 7.50 2dsfA1 LEU 446 HA 0.02 0.03 0.42 -0.75 4.35 4.07 2dsfA1 LEU 446 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 2dsfA1 LEU 446 HB3 0.03 0.05 0.09 -0.04 1.64 1.77 2dsfA1 LEU 446 HG 0.04 -0.10 -0.27 -0.04 1.64 1.27 2dsfA1 LEU 446 HD13 0.02 -0.03 0.05 -0.04 0.93 0.92 2dsfA1 LEU 446 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 2dsfA1 THR 447 H 0.04 0.18 0.25 -0.55 8.28 8.19 2dsfA1 THR 447 HA 0.11 0.23 0.64 -0.75 4.39 4.62 2dsfA1 THR 447 HB 0.13 -0.10 0.05 -0.04 4.32 4.36 2dsfA1 THR 447 HG23 0.06 0.17 -0.26 -0.04 1.22 1.15 2dsfA1 TRP 448 H 0.32 0.18 0.06 -0.55 7.97 7.99 2dsfA1 TRP 448 HA 0.11 0.08 0.30 -0.75 4.62 4.36 2dsfA1 TRP 448 HB2 0.06 0.10 0.04 -0.04 3.23 3.39 2dsfA1 TRP 448 HB3 0.05 -0.06 0.08 -0.04 3.23 3.25 2dsfA1 TRP 448 HD1 0.04 0.02 -0.23 -0.04 7.22 7.00 2dsfA1 TRP 448 HE1 0.00 0.02 -0.06 -0.04 10.20 10.12 2dsfA1 TRP 448 HE3 0.14 0.00 -0.11 -0.04 7.59 7.58 2dsfA1 TRP 448 HZ2 -0.08 -0.01 -0.13 -0.04 7.44 7.18 2dsfA1 TRP 448 HZ3 0.21 -0.04 -0.08 -0.04 7.13 7.18 2dsfA1 TRP 448 HH2 -0.09 -0.00 -0.01 -0.04 7.19 7.04 2dsfA1 ASN 449 H 0.17 -0.02 -0.48 -0.55 8.53 7.65 2dsfA1 ASN 449 HA 0.02 0.17 0.64 -0.75 4.76 4.83 2dsfA1 ASN 449 HB2 0.09 0.00 0.00 -0.04 2.88 2.93 2dsfA1 ASN 449 HB3 0.07 0.03 0.06 -0.04 2.79 2.91 2dsfA1 ASN 449 HD21 0.13 0.04 -0.06 -0.04 7.03 7.11 2dsfA1 ASN 449 HD22 0.10 0.03 -0.01 -0.04 7.74 7.83 2dsfA1 SER 450 H 0.01 0.29 -0.34 -0.55 8.46 7.87 2dsfA1 SER 450 HA -0.05 0.18 0.90 -0.75 4.49 4.76 2dsfA1 SER 450 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 2dsfA1 SER 450 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 2dsfA1 LEU 451 H -0.15 0.10 -0.26 -0.55 8.37 7.52 2dsfA1 LEU 451 HA -0.04 0.20 0.84 -0.75 4.35 4.60 2dsfA1 LEU 451 HB2 -0.18 0.09 -0.07 -0.04 1.64 1.43 2dsfA1 LEU 451 HB3 0.04 -0.08 -0.09 -0.04 1.64 1.47 2dsfA1 LEU 451 HG -0.14 0.10 -0.21 -0.04 1.64 1.34 2dsfA1 LEU 451 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 2dsfA1 LEU 451 HD23 0.09 0.03 -0.13 -0.04 0.89 0.83 2dsfA1 LYS 452 H -0.34 0.03 0.06 -0.55 8.42 7.61 2dsfA1 LYS 452 HA -1.72 0.12 0.50 -0.75 4.32 2.47 2dsfA1 LYS 452 HB2 -0.37 -0.02 0.18 -0.04 1.87 1.62 2dsfA1 LYS 452 HB3 -0.31 0.01 0.08 -0.04 1.79 1.53 2dsfA1 LYS 452 HG2 -0.68 0.15 0.16 -0.04 1.46 1.05 2dsfA1 LYS 452 HG3 -0.52 -0.04 0.09 -0.04 1.46 0.95 2dsfA1 LYS 452 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.57 2dsfA1 LYS 452 HD3 -0.15 -0.03 0.02 -0.04 1.68 1.49 2dsfA1 LYS 452 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.81 2dsfA1 LYS 452 HE3 -0.18 -0.00 -0.08 -0.04 2.99 2.69 2dsfA1 ASP 453 H -0.58 0.65 0.48 -0.55 8.40 8.40 2dsfA1 ASP 453 HA -0.11 -0.25 0.47 -0.75 4.63 3.99 2dsfA1 ASP 453 HB2 -0.13 0.34 0.19 -0.04 2.71 3.07 2dsfA1 ASP 453 HB3 -0.07 -0.06 0.19 -0.04 2.70 2.72 2dsfA1 LYS 454 H -0.04 0.51 -0.28 -0.55 8.42 8.07 2dsfA1 LYS 454 HA 0.03 0.12 0.55 -0.75 4.32 4.26 2dsfA1 LYS 454 HB2 0.22 0.02 0.01 -0.04 1.87 2.07 2dsfA1 LYS 454 HB3 0.06 -0.13 0.15 -0.04 1.79 1.83 2dsfA1 LYS 454 HG2 -0.03 -0.01 -0.32 -0.04 1.46 1.06 2dsfA1 LYS 454 HG3 0.02 0.12 0.06 -0.04 1.46 1.62 2dsfA1 LYS 454 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 2dsfA1 LYS 454 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 2dsfA1 LYS 454 HE2 -0.02 -0.04 -0.10 -0.04 2.99 2.78 2dsfA1 LYS 454 HE3 -0.04 -0.01 -0.36 -0.04 2.99 2.54 2dsfA1 LYS 455 H 0.02 0.10 0.20 -0.55 8.42 8.19 2dsfA1 LYS 455 HA 0.04 0.36 1.09 -0.75 4.32 5.06 2dsfA1 LYS 455 HB2 -0.04 -0.22 0.24 -0.04 1.87 1.81 2dsfA1 LYS 455 HB3 -0.03 0.12 0.01 -0.04 1.79 1.84 2dsfA1 LYS 455 HG2 0.03 0.03 -0.18 -0.04 1.46 1.30 2dsfA1 LYS 455 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 2dsfA1 LYS 455 HD2 -0.02 0.21 0.02 -0.04 1.69 1.87 2dsfA1 LYS 455 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.54 2dsfA1 LYS 455 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2dsfA1 LYS 455 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 2dsfA1 SER 456 H -0.22 0.54 0.33 -0.55 8.46 8.57 2dsfA1 SER 456 HA -0.35 0.28 1.20 -0.75 4.49 4.86 2dsfA1 SER 456 HB2 -0.33 -0.02 -0.13 -0.04 3.95 3.44 2dsfA1 SER 456 HB3 -1.58 0.01 -0.13 -0.04 3.93 2.18 2dsfA1 CYS 457 H -0.27 0.44 0.27 -0.55 8.50 8.39 2dsfA1 CYS 457 HA 0.04 0.12 0.93 -0.75 4.58 4.92 2dsfA1 CYS 457 HB2 -0.17 -0.02 0.32 -0.04 2.97 3.06 2dsfA1 CYS 457 HB3 -0.10 0.04 0.12 -0.04 2.97 2.98 2dsfA1 HIS 458 H 0.31 0.77 0.36 -0.55 8.41 9.31 2dsfA1 HIS 458 HA 0.23 0.13 1.14 -0.75 4.63 5.36 2dsfA1 HIS 458 HB2 0.25 -0.02 0.17 -0.04 3.26 3.63 2dsfA1 HIS 458 HB3 0.33 0.03 0.15 -0.04 3.20 3.66 2dsfA1 HIS 458 HD2 0.19 0.16 0.17 -0.04 6.97 7.45 2dsfA1 HIS 458 HE1 -0.10 0.00 -0.16 -0.04 7.75 7.44 2dsfA1 THR 459 H 0.19 0.17 0.27 -0.55 8.28 8.36 2dsfA1 THR 459 HA -0.05 0.09 0.37 -0.75 4.39 4.05 2dsfA1 THR 459 HB -0.28 -0.13 0.10 -0.04 4.32 3.97 2dsfA1 THR 459 HG23 -0.02 0.08 0.03 -0.04 1.22 1.27 2dsfA1 ALA 460 H 0.15 0.22 -0.03 -0.55 8.40 8.20 2dsfA1 ALA 460 HA 0.06 0.16 0.22 -0.75 4.34 4.03 2dsfA1 ALA 460 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2dsfA1 VAL 461 H -0.13 0.70 0.18 -0.55 8.24 8.44 2dsfA1 VAL 461 HA -1.10 0.05 0.52 -0.75 4.13 2.84 2dsfA1 VAL 461 HB -0.32 0.03 0.09 -0.04 2.12 1.88 2dsfA1 VAL 461 HG13 -0.68 -0.00 -0.16 -0.04 0.97 0.08 2dsfA1 VAL 461 HG23 -0.92 0.04 -0.18 -0.04 0.95 -0.15 2dsfA1 ASP 462 H -0.95 0.19 0.10 -0.55 8.40 7.19 2dsfA1 ASP 462 HA -0.06 0.08 0.30 -0.75 4.63 4.19 2dsfA1 ASP 462 HB2 -0.15 0.21 0.05 -0.04 2.71 2.78 2dsfA1 ASP 462 HB3 -0.12 -0.02 0.06 -0.04 2.70 2.57 2dsfA1 ARG 463 H -0.03 0.24 -0.57 -0.55 8.46 7.54 2dsfA1 ARG 463 HA -0.21 0.08 0.71 -0.75 4.34 4.17 2dsfA1 ARG 463 HB2 -0.00 0.09 -0.07 -0.04 1.90 1.87 2dsfA1 ARG 463 HB3 -0.05 -0.17 0.06 -0.04 1.80 1.60 2dsfA1 ARG 463 HG2 -0.46 -0.05 -0.07 -0.04 1.67 1.05 2dsfA1 ARG 463 HG3 -0.27 0.25 -0.27 -0.04 1.67 1.34 2dsfA1 ARG 463 HD2 0.09 0.08 -0.07 -0.04 3.22 3.29 2dsfA1 ARG 463 HD3 -0.12 0.04 -0.19 -0.04 3.22 2.91 2dsfA1 THR 464 H 0.12 0.05 0.15 -0.55 8.28 8.05 2dsfA1 THR 464 HA 0.23 0.19 0.20 -0.75 4.39 4.26 2dsfA1 THR 464 HB 0.24 -0.11 0.13 -0.04 4.32 4.54 2dsfA1 THR 464 HG23 -0.20 0.06 -0.29 -0.04 1.22 0.74 2dsfA1 ALA 465 H 0.25 0.01 0.04 -0.55 8.40 8.15 2dsfA1 ALA 465 HA 0.14 0.29 0.83 -0.75 4.34 4.84 2dsfA1 ALA 465 HB3 0.34 0.03 -0.09 -0.04 1.41 1.65 2dsfA1 GLY 466 H 0.17 -0.15 -0.18 -0.55 8.43 7.72 2dsfA1 GLY 466 HA2 0.24 0.43 0.68 -0.51 4.01 4.85 2dsfA1 GLY 466 HA3 0.19 -0.20 0.40 -0.51 4.01 3.89 2dsfA1 TRP 467 H 0.21 -0.01 -0.46 -0.55 7.97 7.16 2dsfA1 TRP 467 HA 0.04 0.25 0.84 -0.75 4.62 4.99 2dsfA1 TRP 467 HB2 0.03 0.31 -0.16 -0.04 3.23 3.37 2dsfA1 TRP 467 HB3 -0.03 -0.08 0.13 -0.04 3.23 3.21 2dsfA1 TRP 467 HD1 -0.09 0.03 -0.15 -0.04 7.22 6.97 2dsfA1 TRP 467 HE1 -0.23 0.12 -0.11 -0.04 10.20 9.93 2dsfA1 TRP 467 HE3 -0.01 0.09 -0.09 -0.04 7.59 7.54 2dsfA1 TRP 467 HZ2 -0.64 0.06 -0.10 -0.04 7.44 6.72 2dsfA1 TRP 467 HZ3 -0.42 0.04 -0.10 -0.04 7.13 6.61 2dsfA1 TRP 467 HH2 -0.07 0.03 -0.10 -0.04 7.19 7.01 2dsfA1 ASN 468 H 0.31 0.49 0.09 -0.55 8.53 8.87 2dsfA1 ASN 468 HA -0.01 0.07 0.25 -0.75 4.76 4.32 2dsfA1 ASN 468 HB2 0.22 -0.05 -0.07 -0.04 2.88 2.94 2dsfA1 ASN 468 HB3 0.07 0.08 -0.05 -0.04 2.79 2.84 2dsfA1 ASN 468 HD21 0.04 0.15 -0.08 -0.04 7.03 7.10 2dsfA1 ASN 468 HD22 0.10 -0.09 -0.20 -0.04 7.74 7.51 2dsfA1 ILE 469 H 0.03 0.17 -0.31 -0.55 8.25 7.59 2dsfA1 ILE 469 HA 0.01 0.13 0.64 -0.75 4.18 4.19 2dsfA1 ILE 469 HB 0.01 0.03 0.17 -0.04 1.89 2.06 2dsfA1 ILE 469 HG12 0.03 0.05 0.02 -0.04 1.49 1.54 2dsfA1 ILE 469 HG13 -0.06 -0.10 -0.11 -0.04 1.21 0.89 2dsfA1 ILE 469 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.65 2dsfA1 ILE 469 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.78 2dsfA1 PRO 470 HA -0.08 0.09 0.36 -0.51 4.44 4.30 2dsfA1 PRO 470 HB2 -1.22 0.05 -0.10 -0.04 2.28 0.96 2dsfA1 PRO 470 HB3 -0.73 0.05 -0.01 -0.04 2.02 1.28 2dsfA1 PRO 470 HG2 -0.53 0.14 -0.09 -0.04 2.03 1.51 2dsfA1 PRO 470 HG3 -0.49 0.10 -0.31 -0.04 2.03 1.29 2dsfA1 PRO 470 HD2 -0.10 -0.31 -0.48 -0.04 3.68 2.75 2dsfA1 PRO 470 HD3 -0.07 0.20 -0.06 -0.04 3.65 3.67 2dsfA1 MET 471 H -0.50 0.73 -0.16 -0.55 8.47 7.99 2dsfA1 MET 471 HA -0.48 0.06 0.49 -0.75 4.52 3.84 2dsfA1 MET 471 HB2 -0.99 0.05 -0.10 -0.04 2.15 1.08 2dsfA1 MET 471 HB3 -0.92 -0.01 -0.08 -0.04 2.03 0.98 2dsfA1 MET 471 HG2 -1.16 0.02 -0.03 -0.04 2.63 1.42 2dsfA1 MET 471 HG3 -3.11 -0.07 -0.07 -0.04 2.56 -0.73 2dsfA1 MET 471 HE3 -0.08 -0.01 -0.20 -0.04 2.10 1.77 2dsfA1 GLY 472 H -0.21 0.26 -0.43 -0.55 8.43 7.50 2dsfA1 GLY 472 HA2 -0.08 0.05 0.42 -0.51 4.01 3.88 2dsfA1 GLY 472 HA3 -0.07 0.17 0.32 -0.51 4.01 3.92 2dsfA1 LEU 473 H -0.08 0.36 -0.34 -0.55 8.37 7.77 2dsfA1 LEU 473 HA -0.01 0.08 0.46 -0.75 4.35 4.13 2dsfA1 LEU 473 HB2 0.13 0.09 0.11 -0.04 1.64 1.93 2dsfA1 LEU 473 HB3 0.13 -0.02 -0.03 -0.04 1.64 1.68 2dsfA1 LEU 473 HG -0.05 0.16 0.05 -0.04 1.64 1.76 2dsfA1 LEU 473 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.66 2dsfA1 LEU 473 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2dsfA1 ILE 474 H -0.11 0.49 -0.06 -0.55 8.25 8.02 2dsfA1 ILE 474 HA -0.19 0.05 0.38 -0.75 4.18 3.67 2dsfA1 ILE 474 HB -0.45 0.02 0.10 -0.04 1.89 1.52 2dsfA1 ILE 474 HG12 -0.83 -0.01 -0.01 -0.04 1.49 0.60 2dsfA1 ILE 474 HG13 -0.18 0.05 0.08 -0.04 1.21 1.12 2dsfA1 ILE 474 HG23 -1.30 -0.02 -0.13 -0.04 0.93 -0.55 2dsfA1 ILE 474 HD13 -0.44 -0.03 -0.13 -0.04 0.88 0.24 2dsfA1 VAL 475 H -0.12 0.49 -0.41 -0.55 8.24 7.64 2dsfA1 VAL 475 HA -0.02 -0.02 0.40 -0.75 4.13 3.74 2dsfA1 VAL 475 HB -0.02 0.14 0.13 -0.04 2.12 2.32 2dsfA1 VAL 475 HG13 0.05 0.09 -0.14 -0.04 0.97 0.92 2dsfA1 VAL 475 HG23 0.16 -0.05 -0.01 -0.04 0.95 1.01 2dsfA1 ASN 476 H -0.03 0.27 -0.30 -0.55 8.53 7.92 2dsfA1 ASN 476 HA 0.00 0.04 0.48 -0.75 4.76 4.54 2dsfA1 ASN 476 HB2 -0.01 0.48 0.28 -0.04 2.88 3.59 2dsfA1 ASN 476 HB3 -0.00 0.01 0.16 -0.04 2.79 2.91 2dsfA1 ASN 476 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.92 2dsfA1 ASN 476 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 2dsfA1 GLN 477 H -0.00 0.21 -0.22 -0.55 8.47 7.90 2dsfA1 GLN 477 HA 0.03 0.15 0.81 -0.75 4.36 4.59 2dsfA1 GLN 477 HB2 0.06 0.02 0.02 -0.04 2.15 2.21 2dsfA1 GLN 477 HB3 0.09 -0.03 0.03 -0.04 2.02 2.07 2dsfA1 GLN 477 HG2 0.10 -0.03 -0.01 -0.04 2.40 2.42 2dsfA1 GLN 477 HG3 0.09 0.07 -0.08 -0.04 2.39 2.42 2dsfA1 GLN 477 HE21 0.50 -0.03 -0.06 -0.04 6.97 7.33 2dsfA1 GLN 477 HE22 0.08 -0.02 -0.05 -0.04 7.69 7.65 2dsfA1 THR 478 H -0.01 0.04 -0.26 -0.55 8.28 7.50 2dsfA1 THR 478 HA 0.02 0.15 0.69 -0.75 4.39 4.49 2dsfA1 THR 478 HB -0.08 0.74 0.29 -0.04 4.32 5.23 2dsfA1 THR 478 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 2dsfA1 GLY 479 H 0.01 0.22 -0.16 -0.55 8.43 7.95 2dsfA1 GLY 479 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2dsfA1 GLY 479 HA3 0.01 0.04 0.38 -0.51 4.01 3.92 2dsfA1 SER 480 H 0.01 -0.02 -0.75 -0.55 8.46 7.15 2dsfA1 SER 480 HA 0.00 0.21 0.83 -0.75 4.49 4.77 2dsfA1 SER 480 HB2 0.02 0.15 -0.01 -0.04 3.95 4.06 2dsfA1 SER 480 HB3 0.02 0.06 -0.07 -0.04 3.93 3.90 2dsfA1 CYS 481 H -0.02 -0.17 0.26 -0.55 8.50 8.02 2dsfA1 CYS 481 HA 0.04 0.20 0.71 -0.75 4.58 4.77 2dsfA1 CYS 481 HB2 -0.04 -0.01 0.04 -0.04 2.97 2.93 2dsfA1 CYS 481 HB3 -0.09 0.05 0.12 -0.04 2.97 3.01 2dsfA1 ALA 482 H -0.04 -0.17 0.16 -0.55 8.40 7.80 2dsfA1 ALA 482 HA -0.17 0.15 0.50 -0.75 4.34 4.08 2dsfA1 ALA 482 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 2dsfA1 PHE 483 H -0.28 0.57 -1.00 -0.55 8.34 7.08 2dsfA1 PHE 483 HA 0.02 0.09 0.23 -0.75 4.62 4.21 2dsfA1 PHE 483 HB2 -0.10 -0.02 0.00 -0.04 3.15 2.99 2dsfA1 PHE 483 HB3 -0.07 0.07 -0.11 -0.04 3.06 2.92 2dsfA1 PHE 483 HD2 0.08 0.01 -0.47 -0.04 7.28 6.87 2dsfA1 PHE 483 HE2 0.26 0.01 -0.08 -0.04 7.38 7.53 2dsfA1 PHE 483 HZ 0.29 -0.02 -0.07 -0.04 7.32 7.47 2dsfA1 ASP 484 H -0.12 0.13 -0.56 -0.55 8.40 7.31 2dsfA1 ASP 484 HA 0.38 0.08 0.50 -0.75 4.63 4.84 2dsfA1 ASP 484 HB2 0.13 -0.03 0.11 -0.04 2.71 2.86 2dsfA1 ASP 484 HB3 0.11 -0.00 0.04 -0.04 2.70 2.81 2dsfA1 GLU 485 H 0.12 0.42 -0.50 -0.55 8.60 8.09 2dsfA1 GLU 485 HA 0.08 0.21 0.73 -0.75 4.29 4.56 2dsfA1 GLU 485 HB2 0.04 0.25 0.11 -0.04 2.09 2.45 2dsfA1 GLU 485 HB3 0.03 -0.01 0.14 -0.04 1.99 2.12 2dsfA1 GLU 485 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2dsfA1 GLU 485 HG3 0.03 -0.08 -0.18 -0.04 2.34 2.06 2dsfA1 PHE 486 H 0.24 0.24 -0.25 -0.55 8.34 8.03 2dsfA1 PHE 486 HA -0.13 0.17 0.70 -0.75 4.62 4.60 2dsfA1 PHE 486 HB2 -0.10 -0.04 -0.01 -0.04 3.15 2.97 2dsfA1 PHE 486 HB3 -0.21 0.04 0.02 -0.04 3.06 2.86 2dsfA1 PHE 486 HD2 -0.92 0.02 -0.14 -0.04 7.28 6.19 2dsfA1 PHE 486 HE2 -0.48 0.03 -0.12 -0.04 7.38 6.77 2dsfA1 PHE 486 HZ -0.43 0.02 -0.09 -0.04 7.32 6.78 2dsfA1 PHE 487 H 0.26 0.12 -0.15 -0.55 8.34 8.01 2dsfA1 PHE 487 HA -0.06 0.13 0.92 -0.75 4.62 4.86 2dsfA1 PHE 487 HB2 0.18 -0.06 -0.02 -0.04 3.15 3.20 2dsfA1 PHE 487 HB3 0.11 0.16 -0.08 -0.04 3.06 3.21 2dsfA1 PHE 487 HD2 0.15 0.17 -0.14 -0.04 7.28 7.42 2dsfA1 PHE 487 HE2 0.14 -0.00 -0.18 -0.04 7.38 7.30 2dsfA1 PHE 487 HZ 0.33 -0.01 -0.17 -0.04 7.32 7.42 2dsfA1 SER 488 H 0.06 0.17 0.07 -0.55 8.46 8.21 2dsfA1 SER 488 HA 0.05 -0.00 0.28 -0.75 4.49 4.06 2dsfA1 SER 488 HB2 0.03 -0.04 0.06 -0.04 3.95 3.95 2dsfA1 SER 488 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 2dsfA1 GLN 489 H 0.14 0.23 -0.30 -0.55 8.47 7.98 2dsfA1 GLN 489 HA 0.09 0.14 0.59 -0.75 4.36 4.43 2dsfA1 GLN 489 HB2 0.04 -0.03 -0.07 -0.04 2.15 2.05 2dsfA1 GLN 489 HB3 0.05 -0.00 0.01 -0.04 2.02 2.04 2dsfA1 GLN 489 HG2 0.05 0.14 0.15 -0.04 2.40 2.69 2dsfA1 GLN 489 HG3 0.04 -0.08 -0.47 -0.04 2.39 1.84 2dsfA1 GLN 489 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 2dsfA1 GLN 489 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.58 2dsfA1 SER 490 H 0.08 0.46 0.20 -0.55 8.46 8.66 2dsfA1 SER 490 HA 0.02 0.26 0.73 -0.75 4.49 4.75 2dsfA1 SER 490 HB2 0.10 -0.08 -0.09 -0.04 3.95 3.84 2dsfA1 SER 490 HB3 0.08 -0.03 -0.05 -0.04 3.93 3.90 2dsfA1 CYS 491 H 0.12 0.50 0.26 -0.55 8.50 8.83 2dsfA1 CYS 491 HA 0.10 0.12 0.76 -0.75 4.58 4.81 2dsfA1 CYS 491 HB2 0.13 0.08 -0.37 -0.04 2.97 2.77 2dsfA1 CYS 491 HB3 0.09 -0.03 0.15 -0.04 2.97 3.14 2dsfA1 ALA 492 H 0.08 0.27 -0.11 -0.55 8.40 8.09 2dsfA1 ALA 492 HA 0.14 0.12 0.55 -0.75 4.34 4.39 2dsfA1 ALA 492 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.25 2dsfA1 PRO 493 HA 0.08 0.30 0.43 -0.51 4.44 4.74 2dsfA1 PRO 493 HB2 0.24 -0.10 0.20 -0.04 2.28 2.57 2dsfA1 PRO 493 HB3 0.28 0.12 -0.10 -0.04 2.02 2.28 2dsfA1 PRO 493 HG2 0.20 0.08 0.02 -0.04 2.03 2.29 2dsfA1 PRO 493 HG3 0.18 -0.05 -0.10 -0.04 2.03 2.02 2dsfA1 PRO 493 HD2 0.13 0.27 -0.19 -0.04 3.68 3.85 2dsfA1 PRO 493 HD3 0.13 0.06 -0.27 -0.04 3.65 3.53 2dsfA1 GLY 494 H 0.02 0.57 0.27 -0.55 8.43 8.75 2dsfA1 GLY 494 HA2 -0.01 -0.04 0.42 -0.51 4.01 3.87 2dsfA1 GLY 494 HA3 -0.04 0.03 0.87 -0.51 4.01 4.35 2dsfA1 ALA 495 H -0.05 0.47 -0.07 -0.55 8.40 8.20 2dsfA1 ALA 495 HA -0.06 0.08 0.58 -0.75 4.34 4.19 2dsfA1 ALA 495 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.30 2dsfA1 ASP 496 H 0.01 0.09 0.10 -0.55 8.40 8.05 2dsfA1 ASP 496 HA 0.00 0.12 0.42 -0.75 4.63 4.42 2dsfA1 ASP 496 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 2dsfA1 ASP 496 HB3 0.02 -0.05 0.13 -0.04 2.70 2.77 2dsfA1 PRO 497 HA 0.02 0.09 0.35 -0.51 4.44 4.39 2dsfA1 PRO 497 HB2 0.01 -0.06 0.07 -0.04 2.28 2.26 2dsfA1 PRO 497 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 2dsfA1 PRO 497 HG2 0.00 -0.02 0.07 -0.04 2.03 2.03 2dsfA1 PRO 497 HG3 0.01 0.15 0.08 -0.04 2.03 2.23 2dsfA1 PRO 497 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 2dsfA1 PRO 497 HD3 0.00 0.34 0.20 -0.04 3.65 4.15 2dsfA1 LYS 498 H 0.01 0.05 -0.22 -0.55 8.42 7.71 2dsfA1 LYS 498 HA 0.02 0.16 0.43 -0.75 4.32 4.18 2dsfA1 LYS 498 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 2dsfA1 LYS 498 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 2dsfA1 LYS 498 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 2dsfA1 LYS 498 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.36 2dsfA1 LYS 498 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2dsfA1 LYS 498 HD3 0.01 -0.07 0.00 -0.04 1.68 1.58 2dsfA1 LYS 498 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2dsfA1 LYS 498 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2dsfA1 SER 499 H 0.03 0.43 -0.65 -0.55 8.46 7.73 2dsfA1 SER 499 HA 0.04 0.24 0.91 -0.75 4.49 4.92 2dsfA1 SER 499 HB2 0.06 -0.04 0.15 -0.04 3.95 4.08 2dsfA1 SER 499 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.90 2dsfA1 ARG 500 H 0.06 0.19 0.19 -0.55 8.46 8.35 2dsfA1 ARG 500 HA 0.06 0.12 0.52 -0.75 4.34 4.29 2dsfA1 ARG 500 HB2 0.08 0.25 0.14 -0.04 1.90 2.33 2dsfA1 ARG 500 HB3 0.06 0.03 0.20 -0.04 1.80 2.04 2dsfA1 ARG 500 HG2 0.09 -0.27 0.21 -0.04 1.67 1.66 2dsfA1 ARG 500 HG3 0.12 0.06 -0.02 -0.04 1.67 1.80 2dsfA1 ARG 500 HD2 0.06 -0.05 0.09 -0.04 3.22 3.27 2dsfA1 ARG 500 HD3 0.08 -0.04 0.08 -0.04 3.22 3.29 2dsfA1 LEU 501 H 0.10 0.07 -0.15 -0.55 8.37 7.84 2dsfA1 LEU 501 HA 0.12 0.07 0.26 -0.75 4.35 4.04 2dsfA1 LEU 501 HB2 0.11 -0.03 -0.02 -0.04 1.64 1.65 2dsfA1 LEU 501 HB3 0.11 -0.02 -0.08 -0.04 1.64 1.61 2dsfA1 LEU 501 HG 0.21 0.08 0.03 -0.04 1.64 1.92 2dsfA1 LEU 501 HD13 0.33 -0.02 -0.02 -0.04 0.93 1.18 2dsfA1 LEU 501 HD23 0.26 0.01 -0.08 -0.04 0.89 1.04 2dsfA1 CYS 502 H 0.06 0.34 -0.70 -0.55 8.50 7.65 2dsfA1 CYS 502 HA 0.06 -0.02 0.85 -0.75 4.58 4.72 2dsfA1 CYS 502 HB2 0.04 0.31 0.04 -0.04 2.97 3.32 2dsfA1 CYS 502 HB3 0.04 -0.06 0.03 -0.04 2.97 2.94 2dsfA1 ALA 503 H 0.06 0.26 -0.06 -0.55 8.40 8.11 2dsfA1 ALA 503 HA 0.04 0.03 0.39 -0.75 4.34 4.04 2dsfA1 ALA 503 HB3 0.05 -0.03 0.19 -0.04 1.41 1.58 2dsfA1 LEU 504 H 0.06 0.66 -0.20 -0.55 8.37 8.35 2dsfA1 LEU 504 HA 0.06 0.18 0.58 -0.75 4.35 4.42 2dsfA1 LEU 504 HB2 0.05 0.01 -0.71 -0.04 1.64 0.94 2dsfA1 LEU 504 HB3 0.02 -0.09 -0.21 -0.04 1.64 1.32 2dsfA1 LEU 504 HG -0.01 0.06 -0.18 -0.04 1.64 1.47 2dsfA1 LEU 504 HD13 0.03 0.00 -0.23 -0.04 0.93 0.69 2dsfA1 LEU 504 HD23 -0.03 -0.02 -0.37 -0.04 0.89 0.43 2dsfA1 CYS 505 H 0.09 0.49 -0.23 -0.55 8.50 8.30 2dsfA1 CYS 505 HA 0.29 0.07 0.65 -0.75 4.58 4.83 2dsfA1 CYS 505 HB2 0.06 0.15 0.08 -0.04 2.97 3.22 2dsfA1 CYS 505 HB3 0.06 -0.31 0.18 -0.04 2.97 2.86 2dsfA1 ALA 506 H -0.12 -0.15 0.21 -0.55 8.40 7.80 2dsfA1 ALA 506 HA -0.03 0.32 1.00 -0.75 4.34 4.88 2dsfA1 ALA 506 HB3 -0.17 0.02 0.03 -0.04 1.41 1.25 2dsfA1 GLY 507 H -0.06 -0.20 0.12 -0.55 8.43 7.75 2dsfA1 GLY 507 HA2 -0.04 0.01 0.02 -0.51 4.01 3.49 2dsfA1 GLY 507 HA3 -0.04 0.06 0.15 -0.51 4.01 3.68 2dsfA1 ASP 508 H -0.03 0.23 0.19 -0.55 8.40 8.23 2dsfA1 ASP 508 HA -0.04 0.27 0.51 -0.75 4.63 4.61 2dsfA1 ASP 508 HB2 -0.02 -0.11 0.30 -0.04 2.71 2.85 2dsfA1 ASP 508 HB3 -0.02 0.05 0.24 -0.04 2.70 2.93 2dsfA1 ASP 509 H -0.01 0.11 0.18 -0.55 8.40 8.12 2dsfA1 ASP 509 HA -0.01 0.20 0.49 -0.75 4.63 4.56 2dsfA1 ASP 509 HB2 -0.00 0.03 -0.05 -0.04 2.71 2.65 2dsfA1 ASP 509 HB3 0.00 0.06 0.14 -0.04 2.70 2.86 2dsfA1 GLN 510 H -0.01 -0.11 -0.25 -0.55 8.47 7.56 2dsfA1 GLN 510 HA -0.01 0.43 1.20 -0.75 4.36 5.23 2dsfA1 GLN 510 HB2 -0.01 -0.03 -0.00 -0.04 2.15 2.07 2dsfA1 GLN 510 HB3 -0.00 0.09 0.09 -0.04 2.02 2.15 2dsfA1 GLN 510 HG2 -0.00 0.08 -0.46 -0.04 2.40 1.98 2dsfA1 GLN 510 HG3 -0.01 -0.17 -0.01 -0.04 2.39 2.16 2dsfA1 GLN 510 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 2dsfA1 GLN 510 HE22 -0.00 0.07 -0.04 -0.04 7.69 7.68 2dsfA1 GLY 511 H -0.02 0.22 -0.45 -0.55 8.43 7.63 2dsfA1 GLY 511 HA2 -0.03 0.48 0.36 -0.51 4.01 4.31 2dsfA1 GLY 511 HA3 -0.01 0.14 0.30 -0.51 4.01 3.92 2dsfA1 LEU 512 H -0.02 -0.14 -0.24 -0.55 8.37 7.42 2dsfA1 LEU 512 HA -0.01 0.26 0.79 -0.75 4.35 4.63 2dsfA1 LEU 512 HB2 -0.01 -0.12 -0.00 -0.04 1.64 1.47 2dsfA1 LEU 512 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.59 2dsfA1 LEU 512 HG -0.01 0.12 -0.15 -0.04 1.64 1.56 2dsfA1 LEU 512 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2dsfA1 LEU 512 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 2dsfA1 ASP 513 H -0.01 0.23 0.12 -0.55 8.40 8.19 2dsfA1 ASP 513 HA -0.02 0.10 0.31 -0.75 4.63 4.28 2dsfA1 ASP 513 HB2 -0.03 0.07 -0.26 -0.04 2.71 2.46 2dsfA1 ASP 513 HB3 -0.03 -0.07 0.25 -0.04 2.70 2.81 2dsfA1 LYS 514 H -0.01 0.15 -0.26 -0.55 8.42 7.74 2dsfA1 LYS 514 HA -0.01 -0.17 0.32 -0.75 4.32 3.70 2dsfA1 LYS 514 HB2 -0.00 0.15 -0.18 -0.04 1.87 1.80 2dsfA1 LYS 514 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2dsfA1 LYS 514 HG2 0.01 0.00 -0.19 -0.04 1.46 1.24 2dsfA1 LYS 514 HG3 0.02 -0.08 -0.32 -0.04 1.46 1.04 2dsfA1 LYS 514 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 2dsfA1 LYS 514 HD3 0.02 0.22 -0.12 -0.04 1.68 1.76 2dsfA1 LYS 514 HE2 0.01 0.43 -0.26 -0.04 2.99 3.13 2dsfA1 LYS 514 HE3 -0.01 -0.25 -0.37 -0.04 2.99 2.32 2dsfA1 CYS 515 H 0.01 -0.03 0.23 -0.55 8.50 8.16 2dsfA1 CYS 515 HA 0.05 -0.03 0.33 -0.75 4.58 4.17 2dsfA1 CYS 515 HB2 0.03 0.07 -0.37 -0.04 2.97 2.66 2dsfA1 CYS 515 HB3 0.02 0.10 0.13 -0.04 2.97 3.18 2dsfA1 VAL 516 H -0.01 0.46 -0.21 -0.55 8.24 7.94 2dsfA1 VAL 516 HA -0.01 0.11 0.40 -0.75 4.13 3.88 2dsfA1 VAL 516 HB -0.05 0.02 0.08 -0.04 2.12 2.12 2dsfA1 VAL 516 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.84 2dsfA1 VAL 516 HG23 -0.06 0.02 0.06 -0.04 0.95 0.93 2dsfA1 PRO 517 HA 0.24 0.15 0.58 -0.51 4.44 4.90 2dsfA1 PRO 517 HB2 0.16 -0.06 0.22 -0.04 2.28 2.55 2dsfA1 PRO 517 HB3 0.10 0.08 -0.13 -0.04 2.02 2.03 2dsfA1 PRO 517 HG2 -0.03 -0.04 0.13 -0.04 2.03 2.05 2dsfA1 PRO 517 HG3 0.01 0.05 0.13 -0.04 2.03 2.18 2dsfA1 PRO 517 HD2 -0.03 0.10 0.21 -0.04 3.68 3.92 2dsfA1 PRO 517 HD3 0.01 0.18 0.27 -0.04 3.65 4.06 2dsfA1 ASN 518 H -0.39 0.60 -0.18 -0.55 8.53 8.00 2dsfA1 ASN 518 HA -0.91 0.11 0.53 -0.75 4.76 3.73 2dsfA1 ASN 518 HB2 -0.23 -0.00 -0.03 -0.04 2.88 2.58 2dsfA1 ASN 518 HB3 -0.21 0.20 -0.18 -0.04 2.79 2.55 2dsfA1 ASN 518 HD21 -0.08 -0.04 0.04 -0.04 7.03 6.91 2dsfA1 ASN 518 HD22 -0.10 0.56 0.10 -0.04 7.74 8.26 2dsfA1 SER 519 H -0.33 0.18 0.12 -0.55 8.46 7.89 2dsfA1 SER 519 HA 0.01 0.15 0.27 -0.75 4.49 4.16 2dsfA1 SER 519 HB2 0.08 0.12 0.09 -0.04 3.95 4.20 2dsfA1 SER 519 HB3 0.11 0.05 0.12 -0.04 3.93 4.17 2dsfA1 LYS 520 H -0.13 -0.03 -0.45 -0.55 8.42 7.26 2dsfA1 LYS 520 HA -0.03 0.04 0.35 -0.75 4.32 3.93 2dsfA1 LYS 520 HB2 -0.08 -0.05 0.08 -0.04 1.87 1.78 2dsfA1 LYS 520 HB3 -0.05 0.04 -0.02 -0.04 1.79 1.72 2dsfA1 LYS 520 HG2 -0.02 0.02 0.11 -0.04 1.46 1.53 2dsfA1 LYS 520 HG3 -0.03 -0.09 0.08 -0.04 1.46 1.38 2dsfA1 LYS 520 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.65 2dsfA1 LYS 520 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 2dsfA1 LYS 520 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 2dsfA1 LYS 520 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 2dsfA1 GLU 521 H -0.06 0.39 -0.31 -0.55 8.60 8.07 2dsfA1 GLU 521 HA -0.05 0.00 0.55 -0.75 4.29 4.04 2dsfA1 GLU 521 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 2dsfA1 GLU 521 HB3 0.06 0.18 0.18 -0.04 1.99 2.38 2dsfA1 GLU 521 HG2 0.13 0.12 -0.11 -0.04 2.34 2.44 2dsfA1 GLU 521 HG3 0.06 -0.18 -0.40 -0.04 2.34 1.78 2dsfA1 LYS 522 H -0.18 0.25 0.10 -0.55 8.42 8.04 2dsfA1 LYS 522 HA -0.15 0.10 0.35 -0.75 4.32 3.86 2dsfA1 LYS 522 HB2 -0.38 0.19 0.17 -0.04 1.87 1.81 2dsfA1 LYS 522 HB3 -1.20 -0.04 0.05 -0.04 1.79 0.57 2dsfA1 LYS 522 HG2 -0.37 -0.03 -0.01 -0.04 1.46 1.01 2dsfA1 LYS 522 HG3 -0.20 0.00 0.05 -0.04 1.46 1.27 2dsfA1 LYS 522 HD2 -0.23 0.11 0.02 -0.04 1.69 1.55 2dsfA1 LYS 522 HD3 -0.59 0.01 -0.02 -0.04 1.68 1.03 2dsfA1 LYS 522 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 2dsfA1 LYS 522 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.81 2dsfA1 TYR 523 H -0.19 -0.05 -0.22 -0.55 8.29 7.28 2dsfA1 TYR 523 HA -0.05 0.16 0.69 -0.75 4.56 4.60 2dsfA1 TYR 523 HB2 0.01 -0.08 0.02 -0.04 3.06 2.97 2dsfA1 TYR 523 HB3 -0.02 0.04 -0.04 -0.04 2.98 2.92 2dsfA1 TYR 523 HD2 -0.09 0.12 -0.09 -0.04 7.15 7.05 2dsfA1 TYR 523 HE2 -0.13 0.10 -0.11 -0.04 6.85 6.66 2dsfA1 TYR 524 H 0.19 0.52 -0.36 -0.55 8.29 8.08 2dsfA1 TYR 524 HA 0.08 0.21 0.68 -0.75 4.56 4.77 2dsfA1 TYR 524 HB2 0.03 -0.00 0.05 -0.04 3.06 3.09 2dsfA1 TYR 524 HB3 0.03 0.18 0.06 -0.04 2.98 3.20 2dsfA1 TYR 524 HD2 0.04 0.06 -0.11 -0.04 7.15 7.11 2dsfA1 TYR 524 HE2 0.06 0.01 -0.12 -0.04 6.85 6.75 2dsfA1 GLY 525 H -0.60 0.73 0.38 -0.55 8.43 8.40 2dsfA1 GLY 525 HA2 -0.48 -0.08 0.42 -0.51 4.01 3.35 2dsfA1 GLY 525 HA3 -0.41 0.07 0.32 -0.51 4.01 3.49 2dsfA1 TYR 526 H -0.31 0.07 0.14 -0.55 8.29 7.65 2dsfA1 TYR 526 HA 0.03 0.05 0.32 -0.75 4.56 4.20 2dsfA1 TYR 526 HB2 0.02 0.01 0.12 -0.04 3.06 3.17 2dsfA1 TYR 526 HB3 -0.00 0.05 0.01 -0.04 2.98 2.99 2dsfA1 TYR 526 HD2 0.00 0.07 0.09 -0.04 7.15 7.27 2dsfA1 TYR 526 HE2 -0.07 0.00 0.00 -0.04 6.85 6.75 2dsfA1 THR 527 H 0.21 0.08 -0.16 -0.55 8.28 7.86 2dsfA1 THR 527 HA 0.28 0.06 0.44 -0.75 4.39 4.42 2dsfA1 THR 527 HB 0.28 0.12 -0.04 -0.04 4.32 4.64 2dsfA1 THR 527 HG23 0.36 0.03 0.02 -0.04 1.22 1.59 2dsfA1 GLY 528 H 0.10 0.29 -0.22 -0.55 8.43 8.05 2dsfA1 GLY 528 HA2 0.01 0.17 0.50 -0.51 4.01 4.18 2dsfA1 GLY 528 HA3 0.11 0.00 0.02 -0.51 4.01 3.63 2dsfA1 ALA 529 H 0.06 0.64 -0.43 -0.55 8.40 8.12 2dsfA1 ALA 529 HA -0.00 0.06 0.16 -0.75 4.34 3.81 2dsfA1 ALA 529 HB3 0.07 -0.00 -0.39 -0.04 1.41 1.05 2dsfA1 PHE 530 H 0.18 0.45 -0.42 -0.55 8.34 7.98 2dsfA1 PHE 530 HA -0.09 0.03 0.40 -0.75 4.62 4.21 2dsfA1 PHE 530 HB2 0.00 -0.08 -0.04 -0.04 3.15 2.99 2dsfA1 PHE 530 HB3 0.07 0.08 0.03 -0.04 3.06 3.19 2dsfA1 PHE 530 HD2 0.10 0.00 -0.14 -0.04 7.28 7.20 2dsfA1 PHE 530 HE2 -0.35 0.03 -0.12 -0.04 7.38 6.90 2dsfA1 PHE 530 HZ -1.04 -0.00 -0.11 -0.04 7.32 6.12 2dsfA1 ARG 531 H -0.22 0.68 -0.11 -0.55 8.46 8.26 2dsfA1 ARG 531 HA -0.74 0.01 0.45 -0.75 4.34 3.31 2dsfA1 ARG 531 HB2 -1.50 0.00 0.11 -0.04 1.90 0.48 2dsfA1 ARG 531 HB3 -0.38 0.18 0.19 -0.04 1.80 1.74 2dsfA1 ARG 531 HG2 -0.32 -0.00 -0.26 -0.04 1.67 1.04 2dsfA1 ARG 531 HG3 -1.13 -0.06 -0.01 -0.04 1.67 0.43 2dsfA1 ARG 531 HD2 -1.36 -0.03 -0.02 -0.04 3.22 1.76 2dsfA1 ARG 531 HD3 -0.29 0.07 -0.06 -0.04 3.22 2.90 2dsfA1 CYS 532 H -0.35 0.71 -0.16 -0.55 8.50 8.15 2dsfA1 CYS 532 HA -1.03 0.01 0.28 -0.75 4.58 3.09 2dsfA1 CYS 532 HB2 -0.62 0.02 0.04 -0.04 2.97 2.37 2dsfA1 CYS 532 HB3 -0.30 0.44 0.10 -0.04 2.97 3.18 2dsfA1 LEU 533 H -0.32 0.23 -0.60 -0.55 8.37 7.13 2dsfA1 LEU 533 HA -0.18 0.14 0.59 -0.75 4.35 4.14 2dsfA1 LEU 533 HB2 -0.16 -0.02 -0.26 -0.04 1.64 1.16 2dsfA1 LEU 533 HB3 -0.27 0.03 -0.04 -0.04 1.64 1.33 2dsfA1 LEU 533 HG -0.02 0.00 -0.29 -0.04 1.64 1.30 2dsfA1 LEU 533 HD13 -0.04 -0.00 -0.20 -0.04 0.93 0.65 2dsfA1 LEU 533 HD23 -0.03 -0.02 -0.29 -0.04 0.89 0.51 2dsfA1 ALA 534 H -0.41 0.41 -0.11 -0.55 8.40 7.74 2dsfA1 ALA 534 HA -0.06 -0.05 0.37 -0.75 4.34 3.85 2dsfA1 ALA 534 HB3 -0.06 0.02 0.17 -0.04 1.41 1.51 2dsfA1 GLU 535 H -0.15 0.62 -0.21 -0.55 8.60 8.32 2dsfA1 GLU 535 HA 0.01 0.09 0.49 -0.75 4.29 4.13 2dsfA1 GLU 535 HB2 -0.06 0.02 -0.11 -0.04 2.09 1.89 2dsfA1 GLU 535 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 2dsfA1 GLU 535 HG2 0.04 -0.05 -0.07 -0.04 2.34 2.23 2dsfA1 GLU 535 HG3 -0.14 0.29 -0.06 -0.04 2.34 2.38 2dsfA1 ASP 536 H -0.09 0.50 -0.75 -0.55 8.40 7.52 2dsfA1 ASP 536 HA -0.07 0.14 0.31 -0.75 4.63 4.25 2dsfA1 ASP 536 HB2 -0.03 0.11 -0.16 -0.04 2.71 2.59 2dsfA1 ASP 536 HB3 -0.03 -0.06 0.16 -0.04 2.70 2.72 2dsfA1 VAL 537 H -0.16 0.46 0.06 -0.55 8.24 8.05 2dsfA1 VAL 537 HA -0.06 0.08 0.59 -0.75 4.13 3.99 2dsfA1 VAL 537 HB -0.35 0.28 0.22 -0.04 2.12 2.22 2dsfA1 VAL 537 HG13 -0.18 -0.02 -0.16 -0.04 0.97 0.58 2dsfA1 VAL 537 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.78 2dsfA1 GLY 538 H -0.17 0.26 0.03 -0.55 8.43 8.00 2dsfA1 GLY 538 HA2 -0.08 0.16 0.73 -0.51 4.01 4.30 2dsfA1 GLY 538 HA3 -0.14 -0.01 -0.02 -0.51 4.01 3.33 2dsfA1 ASP 539 H -0.08 0.32 0.33 -0.55 8.40 8.42 2dsfA1 ASP 539 HA -0.05 0.13 0.70 -0.75 4.63 4.66 2dsfA1 ASP 539 HB2 -0.01 -0.10 0.25 -0.04 2.71 2.81 2dsfA1 ASP 539 HB3 -0.01 0.03 0.12 -0.04 2.70 2.80 2dsfA1 VAL 540 H -0.17 0.51 0.28 -0.55 8.24 8.31 2dsfA1 VAL 540 HA -0.15 0.40 0.95 -0.75 4.13 4.58 2dsfA1 VAL 540 HB -0.08 0.05 -0.19 -0.04 2.12 1.85 2dsfA1 VAL 540 HG13 -0.24 -0.01 -0.15 -0.04 0.97 0.53 2dsfA1 VAL 540 HG23 -0.42 0.01 -0.08 -0.04 0.95 0.42 2dsfA1 ALA 541 H -0.33 0.42 0.30 -0.55 8.40 8.24 2dsfA1 ALA 541 HA -0.36 0.25 0.98 -0.75 4.34 4.46 2dsfA1 ALA 541 HB3 -0.08 -0.01 -0.14 -0.04 1.41 1.14 2dsfA1 PHE 542 H -0.16 0.68 0.32 -0.55 8.34 8.63 2dsfA1 PHE 542 HA 0.03 0.25 1.09 -0.75 4.62 5.24 2dsfA1 PHE 542 HB2 -0.14 -0.08 0.36 -0.04 3.15 3.25 2dsfA1 PHE 542 HB3 0.00 0.31 0.24 -0.04 3.06 3.57 2dsfA1 PHE 542 HD2 -0.44 0.06 -0.03 -0.04 7.28 6.84 2dsfA1 PHE 542 HE2 -0.05 0.01 -0.12 -0.04 7.38 7.17 2dsfA1 PHE 542 HZ 0.15 0.05 -0.14 -0.04 7.32 7.34 2dsfA1 VAL 543 H 0.15 0.54 0.24 -0.55 8.24 8.62 2dsfA1 VAL 543 HA 0.32 -0.06 0.63 -0.75 4.13 4.27 2dsfA1 VAL 543 HB 0.09 -0.18 0.11 -0.04 2.12 2.10 2dsfA1 VAL 543 HG13 0.17 0.00 -0.38 -0.04 0.97 0.72 2dsfA1 VAL 543 HG23 0.01 0.06 -0.24 -0.04 0.95 0.74 2dsfA1 LYS 544 H -0.13 0.02 0.16 -0.55 8.42 7.92 2dsfA1 LYS 544 HA 0.06 0.42 0.95 -0.75 4.32 4.99 2dsfA1 LYS 544 HB2 -0.10 0.09 0.08 -0.04 1.87 1.90 2dsfA1 LYS 544 HB3 -0.57 -0.07 0.11 -0.04 1.79 1.22 2dsfA1 LYS 544 HG2 -0.55 -0.09 -0.07 -0.04 1.46 0.71 2dsfA1 LYS 544 HG3 -0.26 -0.35 -0.05 -0.04 1.46 0.76 2dsfA1 LYS 544 HD2 -0.45 0.06 0.00 -0.04 1.69 1.26 2dsfA1 LYS 544 HD3 -0.97 0.05 -0.01 -0.04 1.68 0.71 2dsfA1 LYS 544 HE2 -1.77 -0.02 0.00 -0.04 2.99 1.16 2dsfA1 LYS 544 HE3 -0.99 -0.02 -0.03 -0.04 2.99 1.91 2dsfA1 ASN 545 H -0.00 0.38 0.30 -0.55 8.53 8.66 2dsfA1 ASN 545 HA 0.02 0.15 0.41 -0.75 4.76 4.59 2dsfA1 ASN 545 HB2 0.07 0.09 0.11 -0.04 2.88 3.11 2dsfA1 ASN 545 HB3 0.02 -0.09 0.19 -0.04 2.79 2.86 2dsfA1 ASN 545 HD21 -0.11 0.07 -0.09 -0.04 7.03 6.85 2dsfA1 ASN 545 HD22 -0.05 -0.05 -0.07 -0.04 7.74 7.53 2dsfA1 ASP 546 H -0.13 0.05 -0.09 -0.55 8.40 7.68 2dsfA1 ASP 546 HA -0.03 0.15 0.34 -0.75 4.63 4.33 2dsfA1 ASP 546 HB2 -0.24 -0.08 -0.01 -0.04 2.71 2.34 2dsfA1 ASP 546 HB3 -0.13 0.09 0.02 -0.04 2.70 2.64 2dsfA1 THR 547 H -0.21 0.10 -0.52 -0.55 8.28 7.10 2dsfA1 THR 547 HA -0.16 0.03 0.25 -0.75 4.39 3.76 2dsfA1 THR 547 HB -0.24 0.22 -0.01 -0.04 4.32 4.25 2dsfA1 THR 547 HG23 -0.17 0.04 -0.22 -0.04 1.22 0.82 2dsfA1 VAL 548 H -0.23 0.27 -0.21 -0.55 8.24 7.52 2dsfA1 VAL 548 HA -1.04 0.10 0.35 -0.75 4.13 2.79 2dsfA1 VAL 548 HB -0.20 0.03 0.09 -0.04 2.12 2.00 2dsfA1 VAL 548 HG13 -0.37 0.00 -0.12 -0.04 0.97 0.44 2dsfA1 VAL 548 HG23 -0.26 0.01 -0.03 -0.04 0.95 0.64 2dsfA1 TRP 549 H 0.16 0.26 -0.11 -0.55 7.97 7.73 2dsfA1 TRP 549 HA -0.07 0.02 0.34 -0.75 4.62 4.15 2dsfA1 TRP 549 HB2 -0.10 0.05 0.12 -0.04 3.23 3.25 2dsfA1 TRP 549 HB3 -0.07 0.04 -0.04 -0.04 3.23 3.12 2dsfA1 TRP 549 HD1 -0.08 0.15 0.02 -0.04 7.22 7.27 2dsfA1 TRP 549 HE1 -0.02 0.15 -0.04 -0.04 10.20 10.25 2dsfA1 TRP 549 HE3 -0.03 0.06 0.01 -0.04 7.59 7.59 2dsfA1 TRP 549 HZ2 -0.00 -0.03 -0.08 -0.04 7.44 7.29 2dsfA1 TRP 549 HZ3 -0.01 0.04 -0.01 -0.04 7.13 7.11 2dsfA1 TRP 549 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 2dsfA1 GLU 550 H 0.03 0.39 -0.26 -0.55 8.60 8.21 2dsfA1 GLU 550 HA 0.05 0.12 0.48 -0.75 4.29 4.19 2dsfA1 GLU 550 HB2 -0.04 0.01 0.03 -0.04 2.09 2.06 2dsfA1 GLU 550 HB3 -0.00 -0.04 -0.09 -0.04 1.99 1.82 2dsfA1 GLU 550 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 2dsfA1 GLU 550 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 2dsfA1 ASN 551 H -0.11 0.40 -0.23 -0.55 8.53 8.04 2dsfA1 ASN 551 HA -0.06 0.10 0.94 -0.75 4.76 4.98 2dsfA1 ASN 551 HB2 0.09 0.12 0.05 -0.04 2.88 3.11 2dsfA1 ASN 551 HB3 0.06 -0.06 0.15 -0.04 2.79 2.90 2dsfA1 ASN 551 HD21 0.13 -0.15 -0.07 -0.04 7.03 6.90 2dsfA1 ASN 551 HD22 -0.08 0.41 0.04 -0.04 7.74 8.08 2dsfA1 THR 552 H -0.03 0.29 -0.31 -0.55 8.28 7.68 2dsfA1 THR 552 HA 0.05 0.30 0.99 -0.75 4.39 4.97 2dsfA1 THR 552 HB 0.05 -0.27 -0.05 -0.04 4.32 4.01 2dsfA1 THR 552 HG23 0.13 0.03 -0.20 -0.04 1.22 1.13 2dsfA1 ASN 553 H 0.02 0.49 0.26 -0.55 8.53 8.75 2dsfA1 ASN 553 HA -0.01 0.07 0.45 -0.75 4.76 4.52 2dsfA1 ASN 553 HB2 -0.01 0.15 -0.05 -0.04 2.88 2.93 2dsfA1 ASN 553 HB3 0.00 0.04 0.21 -0.04 2.79 3.00 2dsfA1 ASN 553 HD21 -0.07 -0.09 0.06 -0.04 7.03 6.89 2dsfA1 ASN 553 HD22 -0.02 0.09 0.05 -0.04 7.74 7.81 2dsfA1 GLY 554 H -0.02 0.27 -0.00 -0.55 8.43 8.13 2dsfA1 GLY 554 HA2 -0.04 0.01 0.28 -0.51 4.01 3.76 2dsfA1 GLY 554 HA3 -0.02 0.03 0.30 -0.51 4.01 3.82 2dsfA1 GLU 555 H -0.02 0.21 -0.58 -0.55 8.60 7.67 2dsfA1 GLU 555 HA -0.00 0.12 0.70 -0.75 4.29 4.36 2dsfA1 GLU 555 HB2 0.00 -0.05 -0.13 -0.04 2.09 1.88 2dsfA1 GLU 555 HB3 0.01 -0.09 0.11 -0.04 1.99 1.99 2dsfA1 GLU 555 HG2 0.04 0.22 0.02 -0.04 2.34 2.59 2dsfA1 GLU 555 HG3 0.09 0.13 0.13 -0.04 2.34 2.64 2dsfA1 SER 556 H -0.09 0.02 -0.13 -0.55 8.46 7.72 2dsfA1 SER 556 HA -0.06 0.18 0.68 -0.75 4.49 4.54 2dsfA1 SER 556 HB2 -0.13 0.06 0.14 -0.04 3.95 3.98 2dsfA1 SER 556 HB3 -0.29 0.09 0.08 -0.04 3.93 3.78 2dsfA1 THR 557 H -0.11 0.11 -0.26 -0.55 8.28 7.46 2dsfA1 THR 557 HA -0.09 0.02 0.19 -0.75 4.39 3.75 2dsfA1 THR 557 HB -0.04 -0.01 0.02 -0.04 4.32 4.25 2dsfA1 THR 557 HG23 -0.04 0.06 -0.57 -0.04 1.22 0.63 2dsfA1 ALA 558 H -0.29 -0.01 -0.88 -0.55 8.40 6.67 2dsfA1 ALA 558 HA -0.09 0.16 0.62 -0.75 4.34 4.28 2dsfA1 ALA 558 HB3 -0.39 0.02 0.04 -0.04 1.41 1.03 2dsfA1 ASP 559 H -0.03 0.22 0.13 -0.55 8.40 8.17 2dsfA1 ASP 559 HA -0.06 0.08 0.31 -0.75 4.63 4.21 2dsfA1 ASP 559 HB2 0.05 0.05 0.06 -0.04 2.71 2.84 2dsfA1 ASP 559 HB3 0.02 0.06 0.11 -0.04 2.70 2.85 2dsfA1 TRP 560 H -0.26 0.06 -0.40 -0.55 7.97 6.82 2dsfA1 TRP 560 HA 0.03 0.23 0.69 -0.75 4.62 4.83 2dsfA1 TRP 560 HB2 0.04 0.07 0.05 -0.04 3.23 3.35 2dsfA1 TRP 560 HB3 0.05 0.01 -0.00 -0.04 3.23 3.25 2dsfA1 TRP 560 HD1 0.06 -0.01 -0.03 -0.04 7.22 7.19 2dsfA1 TRP 560 HE1 0.08 0.03 -0.04 -0.04 10.20 10.23 2dsfA1 TRP 560 HE3 0.03 0.04 -0.31 -0.04 7.59 7.31 2dsfA1 TRP 560 HZ2 0.12 -0.00 -0.04 -0.04 7.44 7.48 2dsfA1 TRP 560 HZ3 0.11 0.03 -0.13 -0.04 7.13 7.09 2dsfA1 TRP 560 HH2 0.28 -0.04 -0.05 -0.04 7.19 7.34 2dsfA1 ALA 561 H -0.77 0.29 -0.22 -0.55 8.40 7.15 2dsfA1 ALA 561 HA -0.19 0.23 0.83 -0.75 4.34 4.45 2dsfA1 ALA 561 HB3 -1.25 0.06 0.07 -0.04 1.41 0.26 2dsfA1 LYS 562 H -0.21 0.17 -0.19 -0.55 8.42 7.63 2dsfA1 LYS 562 HA -0.11 -0.05 0.30 -0.75 4.32 3.72 2dsfA1 LYS 562 HB2 -0.05 0.12 0.05 -0.04 1.87 1.95 2dsfA1 LYS 562 HB3 -0.03 0.04 -0.06 -0.04 1.79 1.69 2dsfA1 LYS 562 HG2 -0.07 -0.04 -0.12 -0.04 1.46 1.20 2dsfA1 LYS 562 HG3 -0.07 -0.04 -0.27 -0.04 1.46 1.04 2dsfA1 LYS 562 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.56 2dsfA1 LYS 562 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.57 2dsfA1 LYS 562 HE2 -0.01 0.08 0.03 -0.04 2.99 3.05 2dsfA1 LYS 562 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2dsfA1 ASN 563 H -0.01 0.17 -0.20 -0.55 8.53 7.94 2dsfA1 ASN 563 HA -0.01 0.14 0.55 -0.75 4.76 4.69 2dsfA1 ASN 563 HB2 0.01 0.05 0.01 -0.04 2.88 2.91 2dsfA1 ASN 563 HB3 0.00 0.00 0.15 -0.04 2.79 2.90 2dsfA1 ASN 563 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2dsfA1 ASN 563 HD22 0.01 0.05 -0.00 -0.04 7.74 7.76 2dsfA1 LEU 564 H 0.01 0.38 -0.62 -0.55 8.37 7.59 2dsfA1 LEU 564 HA 0.09 0.12 0.64 -0.75 4.35 4.45 2dsfA1 LEU 564 HB2 0.13 0.15 0.20 -0.04 1.64 2.08 2dsfA1 LEU 564 HB3 0.38 -0.05 0.00 -0.04 1.64 1.93 2dsfA1 LEU 564 HG 0.10 -0.11 0.00 -0.04 1.64 1.59 2dsfA1 LEU 564 HD13 0.35 0.04 0.04 -0.04 0.93 1.32 2dsfA1 LEU 564 HD23 0.21 0.02 -0.03 -0.04 0.89 1.05 2dsfA1 LYS 565 H 0.04 0.29 0.18 -0.55 8.42 8.37 2dsfA1 LYS 565 HA 0.02 0.03 0.95 -0.75 4.32 4.57 2dsfA1 LYS 565 HB2 -0.02 0.16 -0.07 -0.04 1.87 1.90 2dsfA1 LYS 565 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.80 2dsfA1 LYS 565 HG2 -0.02 0.03 0.08 -0.04 1.46 1.51 2dsfA1 LYS 565 HG3 -0.03 0.08 0.01 -0.04 1.46 1.47 2dsfA1 LYS 565 HD2 -0.05 0.09 -0.03 -0.04 1.69 1.67 2dsfA1 LYS 565 HD3 -0.05 -0.17 -0.40 -0.04 1.68 1.02 2dsfA1 LYS 565 HE2 -0.05 -0.01 0.08 -0.04 2.99 2.96 2dsfA1 LYS 565 HE3 -0.03 0.12 0.03 -0.04 2.99 3.08 2dsfA1 ARG 566 H -0.01 0.18 0.12 -0.55 8.46 8.19 2dsfA1 ARG 566 HA 0.26 0.10 0.29 -0.75 4.34 4.23 2dsfA1 ARG 566 HB2 -0.19 -0.03 0.09 -0.04 1.90 1.73 2dsfA1 ARG 566 HB3 -0.30 -0.02 -0.04 -0.04 1.80 1.40 2dsfA1 ARG 566 HG2 -0.26 0.05 -0.05 -0.04 1.67 1.38 2dsfA1 ARG 566 HG3 -0.20 0.01 0.02 -0.04 1.67 1.46 2dsfA1 ARG 566 HD2 -0.82 -0.00 -0.03 -0.04 3.22 2.33 2dsfA1 ARG 566 HD3 -1.42 -0.06 -0.08 -0.04 3.22 1.61 2dsfA1 GLU 567 H -0.06 0.09 -0.13 -0.55 8.60 7.96 2dsfA1 GLU 567 HA -0.04 0.04 0.41 -0.75 4.29 3.93 2dsfA1 GLU 567 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 2dsfA1 GLU 567 HB3 -0.05 0.07 0.00 -0.04 1.99 1.97 2dsfA1 GLU 567 HG2 -0.04 -0.06 0.07 -0.04 2.34 2.28 2dsfA1 GLU 567 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 2dsfA1 ASP 568 H -0.17 0.50 -0.46 -0.55 8.40 7.72 2dsfA1 ASP 568 HA -0.20 0.05 0.61 -0.75 4.63 4.34 2dsfA1 ASP 568 HB2 -0.66 0.13 0.16 -0.04 2.71 2.29 2dsfA1 ASP 568 HB3 -0.46 -0.08 0.26 -0.04 2.70 2.39 2dsfA1 PHE 569 H -0.02 0.53 -0.28 -0.55 8.34 8.02 2dsfA1 PHE 569 HA 0.01 0.24 1.16 -0.75 4.62 5.27 2dsfA1 PHE 569 HB2 -0.01 -0.04 0.07 -0.04 3.15 3.13 2dsfA1 PHE 569 HB3 0.05 -0.01 0.12 -0.04 3.06 3.18 2dsfA1 PHE 569 HD2 0.03 0.07 -0.06 -0.04 7.28 7.27 2dsfA1 PHE 569 HE2 0.01 -0.03 -0.21 -0.04 7.38 7.11 2dsfA1 PHE 569 HZ 0.00 0.03 -0.06 -0.04 7.32 7.26 2dsfA1 ARG 570 H 0.20 0.52 0.29 -0.55 8.46 8.93 2dsfA1 ARG 570 HA 0.07 0.12 0.73 -0.75 4.34 4.51 2dsfA1 ARG 570 HB2 0.07 -0.01 -0.22 -0.04 1.90 1.71 2dsfA1 ARG 570 HB3 0.06 0.06 -0.12 -0.04 1.80 1.76 2dsfA1 ARG 570 HG2 0.03 -0.02 -0.76 -0.04 1.67 0.88 2dsfA1 ARG 570 HG3 0.03 0.05 -0.27 -0.04 1.67 1.44 2dsfA1 ARG 570 HD2 0.03 0.00 -0.20 -0.04 3.22 3.01 2dsfA1 ARG 570 HD3 0.03 0.00 -0.27 -0.04 3.22 2.94 2dsfA1 LEU 571 H 0.07 0.64 0.24 -0.55 8.37 8.77 2dsfA1 LEU 571 HA 0.08 0.23 0.92 -0.75 4.35 4.83 2dsfA1 LEU 571 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 2dsfA1 LEU 571 HB3 0.07 0.10 0.05 -0.04 1.64 1.82 2dsfA1 LEU 571 HG 0.07 -0.09 -0.26 -0.04 1.64 1.31 2dsfA1 LEU 571 HD13 0.08 0.03 -0.23 -0.04 0.93 0.77 2dsfA1 LEU 571 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2dsfA1 LEU 572 H 0.13 0.50 0.28 -0.55 8.37 8.73 2dsfA1 LEU 572 HA 0.13 0.20 0.85 -0.75 4.35 4.78 2dsfA1 LEU 572 HB2 0.31 -0.05 0.07 -0.04 1.64 1.93 2dsfA1 LEU 572 HB3 0.33 -0.07 -0.04 -0.04 1.64 1.82 2dsfA1 LEU 572 HG 0.13 0.03 -0.29 -0.04 1.64 1.46 2dsfA1 LEU 572 HD13 0.19 -0.02 -0.35 -0.04 0.93 0.72 2dsfA1 LEU 572 HD23 0.12 -0.01 -0.28 -0.04 0.89 0.67 2dsfA1 CYS 573 H 0.07 0.45 0.27 -0.55 8.50 8.75 2dsfA1 CYS 573 HA -0.06 0.20 0.64 -0.75 4.58 4.60 2dsfA1 CYS 573 HB2 -0.03 -0.17 -0.04 -0.04 2.97 2.69 2dsfA1 CYS 573 HB3 -0.08 0.02 0.15 -0.04 2.97 3.03 2dsfA1 LEU 574 H -0.21 0.21 0.13 -0.55 8.37 7.96 2dsfA1 LEU 574 HA -0.73 0.15 0.54 -0.75 4.35 3.56 2dsfA1 LEU 574 HB2 -0.24 0.00 0.13 -0.04 1.64 1.49 2dsfA1 LEU 574 HB3 -0.34 0.05 0.06 -0.04 1.64 1.37 2dsfA1 LEU 574 HG -0.36 0.04 0.03 -0.04 1.64 1.31 2dsfA1 LEU 574 HD13 -0.26 0.02 0.05 -0.04 0.93 0.70 2dsfA1 LEU 574 HD23 -1.21 0.00 -0.07 -0.04 0.89 -0.43 2dsfA1 ASP 575 H -0.10 0.06 -0.11 -0.55 8.40 7.71 2dsfA1 ASP 575 HA -0.03 0.18 0.45 -0.75 4.63 4.47 2dsfA1 ASP 575 HB2 -0.02 0.06 0.13 -0.04 2.71 2.83 2dsfA1 ASP 575 HB3 -0.05 -0.00 0.07 -0.04 2.70 2.68 2dsfA1 GLY 576 H 0.03 0.29 -1.09 -0.55 8.43 7.11 2dsfA1 GLY 576 HA2 0.17 -0.10 0.26 -0.51 4.01 3.84 2dsfA1 GLY 576 HA3 0.11 0.06 0.33 -0.51 4.01 3.99 2dsfA1 THR 577 H 0.05 0.04 -0.09 -0.55 8.28 7.74 2dsfA1 THR 577 HA 0.04 0.21 0.78 -0.75 4.39 4.67 2dsfA1 THR 577 HB 0.01 -0.09 -0.24 -0.04 4.32 3.96 2dsfA1 THR 577 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.95 2dsfA1 ARG 578 H 0.03 0.20 0.10 -0.55 8.46 8.25 2dsfA1 ARG 578 HA 0.05 0.37 1.20 -0.75 4.34 5.21 2dsfA1 ARG 578 HB2 0.03 -0.05 0.13 -0.04 1.90 1.98 2dsfA1 ARG 578 HB3 0.04 0.02 -0.06 -0.04 1.80 1.76 2dsfA1 ARG 578 HG2 0.06 0.07 -0.13 -0.04 1.67 1.63 2dsfA1 ARG 578 HG3 0.06 -0.15 -0.36 -0.04 1.67 1.19 2dsfA1 ARG 578 HD2 0.05 0.34 -0.15 -0.04 3.22 3.42 2dsfA1 ARG 578 HD3 0.04 -0.10 -0.08 -0.04 3.22 3.03 2dsfA1 LYS 579 H 0.04 0.36 0.19 -0.55 8.42 8.46 2dsfA1 LYS 579 HA 0.03 0.23 0.95 -0.75 4.32 4.77 2dsfA1 LYS 579 HB2 0.03 0.01 0.01 -0.04 1.87 1.88 2dsfA1 LYS 579 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 2dsfA1 LYS 579 HG2 0.01 0.05 -0.19 -0.04 1.46 1.29 2dsfA1 LYS 579 HG3 0.01 -0.07 -0.27 -0.04 1.46 1.10 2dsfA1 LYS 579 HD2 -0.01 0.03 -0.16 -0.04 1.69 1.50 2dsfA1 LYS 579 HD3 0.00 -0.02 -0.10 -0.04 1.68 1.52 2dsfA1 LYS 579 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.90 2dsfA1 LYS 579 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.88 2dsfA1 PRO 580 HA 0.03 0.26 0.56 -0.51 4.44 4.78 2dsfA1 PRO 580 HB2 0.04 -0.10 0.07 -0.04 2.28 2.25 2dsfA1 PRO 580 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2dsfA1 PRO 580 HG2 0.02 0.05 0.10 -0.04 2.03 2.15 2dsfA1 PRO 580 HG3 0.01 0.15 0.10 -0.04 2.03 2.25 2dsfA1 PRO 580 HD2 0.02 0.08 0.24 -0.04 3.68 3.99 2dsfA1 PRO 580 HD3 0.02 0.30 0.13 -0.04 3.65 4.05 2dsfA1 VAL 581 H -0.00 0.27 0.09 -0.55 8.24 8.05 2dsfA1 VAL 581 HA 0.06 0.15 0.27 -0.75 4.13 3.85 2dsfA1 VAL 581 HB -0.07 -0.02 0.05 -0.04 2.12 2.04 2dsfA1 VAL 581 HG13 0.01 0.04 -0.10 -0.04 0.97 0.88 2dsfA1 VAL 581 HG23 -0.44 -0.01 -0.19 -0.04 0.95 0.27 2dsfA1 THR 582 H 0.08 0.06 -0.60 -0.55 8.28 7.28 2dsfA1 THR 582 HA 0.43 0.14 0.56 -0.75 4.39 4.77 2dsfA1 THR 582 HB 0.18 0.04 0.06 -0.04 4.32 4.55 2dsfA1 THR 582 HG23 0.35 0.00 -0.03 -0.04 1.22 1.50 2dsfA1 GLU 583 H 0.10 0.53 -0.43 -0.55 8.60 8.26 2dsfA1 GLU 583 HA 0.06 0.16 0.69 -0.75 4.29 4.45 2dsfA1 GLU 583 HB2 0.05 0.09 0.01 -0.04 2.09 2.19 2dsfA1 GLU 583 HB3 0.03 -0.00 0.05 -0.04 1.99 2.03 2dsfA1 GLU 583 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 2dsfA1 GLU 583 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 2dsfA1 ALA 584 H 0.14 0.27 -0.55 -0.55 8.40 7.70 2dsfA1 ALA 584 HA 0.11 0.17 0.22 -0.75 4.34 4.08 2dsfA1 ALA 584 HB3 0.13 0.02 0.02 -0.04 1.41 1.53 2dsfA1 GLN 585 H 0.08 0.13 -0.29 -0.55 8.47 7.84 2dsfA1 GLN 585 HA 0.24 0.04 0.25 -0.75 4.36 4.13 2dsfA1 GLN 585 HB2 0.04 -0.02 0.04 -0.04 2.15 2.17 2dsfA1 GLN 585 HB3 0.04 0.04 -0.06 -0.04 2.02 2.00 2dsfA1 GLN 585 HG2 0.03 0.02 -0.02 -0.04 2.40 2.38 2dsfA1 GLN 585 HG3 0.08 0.04 -0.02 -0.04 2.39 2.45 2dsfA1 GLN 585 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 2dsfA1 GLN 585 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2dsfA1 SER 586 H 0.01 0.28 -0.43 -0.55 8.46 7.77 2dsfA1 SER 586 HA -0.14 0.22 0.93 -0.75 4.49 4.74 2dsfA1 SER 586 HB2 -0.05 -0.00 0.12 -0.04 3.95 3.97 2dsfA1 SER 586 HB3 -0.03 -0.03 -0.05 -0.04 3.93 3.78 2dsfA1 CYS 587 H -0.08 0.36 -0.34 -0.55 8.50 7.90 2dsfA1 CYS 587 HA -0.15 0.07 0.69 -0.75 4.58 4.44 2dsfA1 CYS 587 HB2 -0.03 0.01 -0.24 -0.04 2.97 2.67 2dsfA1 CYS 587 HB3 0.00 0.05 -0.02 -0.04 2.97 2.96 2dsfA1 HIS 588 H -0.53 0.22 -0.02 -0.55 8.41 7.54 2dsfA1 HIS 588 HA 0.01 0.14 0.89 -0.75 4.63 4.91 2dsfA1 HIS 588 HB2 -0.01 -0.09 0.07 -0.04 3.26 3.20 2dsfA1 HIS 588 HB3 0.00 0.07 -0.05 -0.04 3.20 3.18 2dsfA1 HIS 588 HD2 -0.06 -0.02 -0.42 -0.04 6.97 6.43 2dsfA1 HIS 588 HE1 -0.03 0.14 0.07 -0.04 7.75 7.89 2dsfA1 LEU 589 H 0.11 0.72 0.39 -0.55 8.37 9.04 2dsfA1 LEU 589 HA -0.10 0.11 0.67 -0.75 4.35 4.28 2dsfA1 LEU 589 HB2 0.04 0.03 0.05 -0.04 1.64 1.71 2dsfA1 LEU 589 HB3 -0.06 -0.02 0.00 -0.04 1.64 1.52 2dsfA1 LEU 589 HG 0.13 -0.03 -0.13 -0.04 1.64 1.57 2dsfA1 LEU 589 HD13 0.17 -0.00 -0.12 -0.04 0.93 0.94 2dsfA1 LEU 589 HD23 -0.17 -0.00 -0.21 -0.04 0.89 0.47 2dsfA1 ALA 590 H 0.06 0.19 0.14 -0.55 8.40 8.24 2dsfA1 ALA 590 HA -0.00 0.08 0.29 -0.75 4.34 3.96 2dsfA1 ALA 590 HB3 -0.07 0.09 0.08 -0.04 1.41 1.47 2dsfA1 VAL 591 H -0.17 0.21 0.18 -0.55 8.24 7.91 2dsfA1 VAL 591 HA -0.25 0.19 0.99 -0.75 4.13 4.31 2dsfA1 VAL 591 HB -0.23 -0.01 -0.04 -0.04 2.12 1.79 2dsfA1 VAL 591 HG13 -0.21 0.01 0.02 -0.04 0.97 0.75 2dsfA1 VAL 591 HG23 -0.20 0.01 -0.15 -0.04 0.95 0.57 2dsfA1 ALA 592 H -0.47 0.73 0.43 -0.55 8.40 8.55 2dsfA1 ALA 592 HA -0.49 0.30 1.02 -0.75 4.34 4.42 2dsfA1 ALA 592 HB3 -0.88 -0.03 -0.03 -0.04 1.41 0.43 2dsfA1 PRO 593 HA -0.18 0.10 0.59 -0.51 4.44 4.43 2dsfA1 PRO 593 HB2 0.10 -0.10 0.09 -0.04 2.28 2.33 2dsfA1 PRO 593 HB3 -0.28 0.21 0.11 -0.04 2.02 2.02 2dsfA1 PRO 593 HG2 -0.03 0.06 0.17 -0.04 2.03 2.19 2dsfA1 PRO 593 HG3 -0.21 0.17 0.10 -0.04 2.03 2.05 2dsfA1 PRO 593 HD2 -0.41 -0.07 0.24 -0.04 3.68 3.40 2dsfA1 PRO 593 HD3 -0.55 0.20 0.28 -0.04 3.65 3.54 2dsfA1 ASN 594 H 0.08 0.15 0.18 -0.55 8.53 8.39 2dsfA1 ASN 594 HA 0.40 -0.08 0.35 -0.75 4.76 4.67 2dsfA1 ASN 594 HB2 0.24 0.06 0.11 -0.04 2.88 3.25 2dsfA1 ASN 594 HB3 0.19 -0.03 0.18 -0.04 2.79 3.08 2dsfA1 ASN 594 HD21 0.05 -0.24 0.18 -0.04 7.03 6.98 2dsfA1 ASN 594 HD22 0.10 0.35 0.19 -0.04 7.74 8.34 2dsfA1 HIS 595 H 0.29 -0.02 0.18 -0.55 8.41 8.32 2dsfA1 HIS 595 HA 0.24 0.24 0.65 -0.75 4.63 5.01 2dsfA1 HIS 595 HB2 0.19 -0.07 0.02 -0.04 3.26 3.36 2dsfA1 HIS 595 HB3 0.18 0.02 -0.21 -0.04 3.20 3.15 2dsfA1 HIS 595 HD2 0.39 0.10 0.05 -0.04 6.97 7.46 2dsfA1 HIS 595 HE1 0.06 0.00 0.01 -0.04 7.75 7.78 2dsfA1 ALA 596 H 0.18 0.49 0.39 -0.55 8.40 8.91 2dsfA1 ALA 596 HA 0.18 0.04 0.71 -0.75 4.34 4.51 2dsfA1 ALA 596 HB3 -0.05 0.09 -0.04 -0.04 1.41 1.36 2dsfA1 VAL 597 H 0.15 0.46 0.28 -0.55 8.24 8.58 2dsfA1 VAL 597 HA 0.07 0.23 0.69 -0.75 4.13 4.36 2dsfA1 VAL 597 HB 0.18 -0.09 0.17 -0.04 2.12 2.34 2dsfA1 VAL 597 HG13 0.09 0.02 -0.22 -0.04 0.97 0.82 2dsfA1 VAL 597 HG23 0.53 -0.01 -0.11 -0.04 0.95 1.32 2dsfA1 VAL 598 H -0.08 0.48 0.41 -0.55 8.24 8.50 2dsfA1 VAL 598 HA -0.04 0.34 0.93 -0.75 4.13 4.61 2dsfA1 VAL 598 HB -0.05 0.02 -0.16 -0.04 2.12 1.89 2dsfA1 VAL 598 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.60 2dsfA1 VAL 598 HG23 -0.09 0.00 -0.15 -0.04 0.95 0.67 2dsfA1 SER 599 H -0.04 0.43 0.26 -0.55 8.46 8.56 2dsfA1 SER 599 HA -0.09 0.23 0.70 -0.75 4.49 4.58 2dsfA1 SER 599 HB2 -0.03 0.15 0.20 -0.04 3.95 4.23 2dsfA1 SER 599 HB3 -0.03 -0.06 -0.26 -0.04 3.93 3.55 2dsfA1 ARG 600 H -0.04 0.27 0.20 -0.55 8.46 8.34 2dsfA1 ARG 600 HA -0.04 0.19 0.75 -0.75 4.34 4.49 2dsfA1 ARG 600 HB2 -0.05 0.17 0.12 -0.04 1.90 2.10 2dsfA1 ARG 600 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.68 2dsfA1 ARG 600 HG2 -0.03 -0.17 0.09 -0.04 1.67 1.52 2dsfA1 ARG 600 HG3 -0.05 0.05 0.07 -0.04 1.67 1.71 2dsfA1 ARG 600 HD2 -0.05 0.05 0.08 -0.04 3.22 3.26 2dsfA1 ARG 600 HD3 -0.06 0.22 0.07 -0.04 3.22 3.42 2dsfA1 SER 601 H -0.01 0.37 0.25 -0.55 8.46 8.52 2dsfA1 SER 601 HA 0.01 0.05 0.54 -0.75 4.49 4.34 2dsfA1 SER 601 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 2dsfA1 SER 601 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 2dsfA1 ASP 602 H -0.01 0.17 -0.04 -0.55 8.40 7.97 2dsfA1 ASP 602 HA -0.00 0.09 0.42 -0.75 4.63 4.38 2dsfA1 ASP 602 HB2 -0.02 0.05 0.18 -0.04 2.71 2.87 2dsfA1 ASP 602 HB3 -0.02 0.00 0.13 -0.04 2.70 2.77 2dsfA1 ARG 603 H 0.01 0.05 -1.38 -0.55 8.46 6.58 2dsfA1 ARG 603 HA 0.03 0.22 0.98 -0.75 4.34 4.82 2dsfA1 ARG 603 HB2 0.00 0.09 0.12 -0.04 1.90 2.08 2dsfA1 ARG 603 HB3 0.03 -0.05 0.02 -0.04 1.80 1.77 2dsfA1 ARG 603 HG2 -0.02 -0.13 -0.30 -0.04 1.67 1.18 2dsfA1 ARG 603 HG3 -0.02 0.06 0.03 -0.04 1.67 1.70 2dsfA1 ARG 603 HD2 -0.01 0.18 -0.05 -0.04 3.22 3.30 2dsfA1 ARG 603 HD3 -0.02 0.05 -0.06 -0.04 3.22 3.15 2dsfA1 ALA 604 H 0.02 0.37 0.24 -0.55 8.40 8.48 2dsfA1 ALA 604 HA 0.04 -0.02 0.33 -0.75 4.34 3.95 2dsfA1 ALA 604 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2dsfA1 ALA 605 H 0.06 0.20 -0.15 -0.55 8.40 7.95 2dsfA1 ALA 605 HA 0.06 0.02 0.39 -0.75 4.34 4.06 2dsfA1 ALA 605 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 2dsfA1 HIS 606 H 0.17 0.34 -0.16 -0.55 8.41 8.21 2dsfA1 HIS 606 HA 0.06 0.04 0.56 -0.75 4.63 4.54 2dsfA1 HIS 606 HB2 0.03 -0.01 0.11 -0.04 3.26 3.36 2dsfA1 HIS 606 HB3 0.05 0.05 -0.01 -0.04 3.20 3.24 2dsfA1 HIS 606 HD2 0.07 -0.04 -0.15 -0.04 6.97 6.81 2dsfA1 HIS 606 HE1 0.05 -0.07 0.03 -0.04 7.75 7.72 2dsfA1 VAL 607 H 0.11 0.43 -0.15 -0.55 8.24 8.09 2dsfA1 VAL 607 HA 0.13 0.05 0.36 -0.75 4.13 3.92 2dsfA1 VAL 607 HB 0.09 0.07 0.00 -0.04 2.12 2.24 2dsfA1 VAL 607 HG13 0.18 -0.02 -0.29 -0.04 0.97 0.79 2dsfA1 VAL 607 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 2dsfA1 GLU 608 H 0.08 0.64 -0.15 -0.55 8.60 8.63 2dsfA1 GLU 608 HA 0.12 -0.04 0.26 -0.75 4.29 3.87 2dsfA1 GLU 608 HB2 0.07 0.05 0.05 -0.04 2.09 2.22 2dsfA1 GLU 608 HB3 0.06 0.12 0.14 -0.04 1.99 2.27 2dsfA1 GLU 608 HG2 0.06 -0.02 -0.23 -0.04 2.34 2.11 2dsfA1 GLU 608 HG3 0.08 -0.04 -0.06 -0.04 2.34 2.27 2dsfA1 GLN 609 H 0.02 0.56 -0.05 -0.55 8.47 8.45 2dsfA1 GLN 609 HA 0.03 -0.02 0.41 -0.75 4.36 4.02 2dsfA1 GLN 609 HB2 -0.01 0.07 0.17 -0.04 2.15 2.35 2dsfA1 GLN 609 HB3 -0.16 0.07 0.19 -0.04 2.02 2.09 2dsfA1 GLN 609 HG2 -0.07 0.02 -0.14 -0.04 2.40 2.16 2dsfA1 GLN 609 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 2dsfA1 GLN 609 HE21 0.14 -0.00 0.00 -0.04 6.97 7.07 2dsfA1 GLN 609 HE22 -0.17 0.03 0.00 -0.04 7.69 7.52 2dsfA1 VAL 610 H -0.08 0.50 -0.12 -0.55 8.24 8.00 2dsfA1 VAL 610 HA 0.07 0.03 0.40 -0.75 4.13 3.87 2dsfA1 VAL 610 HB 0.07 0.08 0.05 -0.04 2.12 2.27 2dsfA1 VAL 610 HG13 0.12 -0.02 -0.09 -0.04 0.97 0.94 2dsfA1 VAL 610 HG23 -0.11 0.02 0.01 -0.04 0.95 0.82 2dsfA1 LEU 611 H 0.14 0.45 -0.44 -0.55 8.37 7.97 2dsfA1 LEU 611 HA 0.25 0.01 0.47 -0.75 4.35 4.32 2dsfA1 LEU 611 HB2 0.23 0.39 0.13 -0.04 1.64 2.34 2dsfA1 LEU 611 HB3 0.21 -0.05 -0.09 -0.04 1.64 1.67 2dsfA1 LEU 611 HG 0.33 -0.09 -0.05 -0.04 1.64 1.79 2dsfA1 LEU 611 HD13 0.51 0.02 -0.13 -0.04 0.93 1.29 2dsfA1 LEU 611 HD23 0.54 -0.03 -0.16 -0.04 0.89 1.21 2dsfA1 LEU 612 H 0.12 0.69 0.05 -0.55 8.37 8.68 2dsfA1 LEU 612 HA 0.09 -0.02 0.43 -0.75 4.35 4.09 2dsfA1 LEU 612 HB2 0.08 0.11 0.13 -0.04 1.64 1.92 2dsfA1 LEU 612 HB3 0.07 -0.05 0.04 -0.04 1.64 1.66 2dsfA1 LEU 612 HG 0.09 0.15 0.07 -0.04 1.64 1.91 2dsfA1 LEU 612 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2dsfA1 LEU 612 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 2dsfA1 HIS 613 H 0.18 0.45 -0.30 -0.55 8.41 8.19 2dsfA1 HIS 613 HA 0.02 0.00 0.36 -0.75 4.63 4.26 2dsfA1 HIS 613 HB2 0.03 0.02 0.11 -0.04 3.26 3.38 2dsfA1 HIS 613 HB3 0.06 0.18 0.15 -0.04 3.20 3.55 2dsfA1 HIS 613 HD2 0.00 -0.04 0.03 -0.04 6.97 6.91 2dsfA1 HIS 613 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 2dsfA1 GLN 614 H 0.17 0.63 -0.04 -0.55 8.47 8.69 2dsfA1 GLN 614 HA 0.13 0.02 0.40 -0.75 4.36 4.16 2dsfA1 GLN 614 HB2 0.28 0.05 0.21 -0.04 2.15 2.65 2dsfA1 GLN 614 HB3 0.48 -0.10 -0.02 -0.04 2.02 2.34 2dsfA1 GLN 614 HG2 0.23 0.26 0.11 -0.04 2.40 2.95 2dsfA1 GLN 614 HG3 0.31 -0.07 -0.08 -0.04 2.39 2.51 2dsfA1 GLN 614 HE21 0.19 0.00 0.01 -0.04 6.97 7.13 2dsfA1 GLN 614 HE22 0.18 0.07 -0.00 -0.04 7.69 7.89 2dsfA1 GLN 615 H 0.07 0.95 -0.15 -0.55 8.47 8.80 2dsfA1 GLN 615 HA -0.13 -0.09 0.37 -0.75 4.36 3.76 2dsfA1 GLN 615 HB2 0.03 -0.12 0.08 -0.04 2.15 2.09 2dsfA1 GLN 615 HB3 0.05 0.24 0.21 -0.04 2.02 2.48 2dsfA1 GLN 615 HG2 0.03 0.13 -0.07 -0.04 2.40 2.45 2dsfA1 GLN 615 HG3 0.02 -0.13 -0.11 -0.04 2.39 2.13 2dsfA1 GLN 615 HE21 0.05 0.55 0.14 -0.04 6.97 7.68 2dsfA1 GLN 615 HE22 0.05 0.01 0.05 -0.04 7.69 7.76 2dsfA1 ALA 616 H -0.03 0.55 -0.28 -0.55 8.40 8.09 2dsfA1 ALA 616 HA -0.05 -0.04 0.42 -0.75 4.34 3.91 2dsfA1 ALA 616 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 2dsfA1 LEU 617 H -0.24 0.45 -0.35 -0.55 8.37 7.68 2dsfA1 LEU 617 HA -0.35 -0.02 0.98 -0.75 4.35 4.20 2dsfA1 LEU 617 HB2 -0.88 0.14 0.13 -0.04 1.64 1.00 2dsfA1 LEU 617 HB3 -1.09 -0.03 0.02 -0.04 1.64 0.50 2dsfA1 LEU 617 HG -0.48 0.14 -0.02 -0.04 1.64 1.24 2dsfA1 LEU 617 HD13 -0.26 0.00 -0.02 -0.04 0.93 0.62 2dsfA1 LEU 617 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 2dsfA1 PHE 618 H -0.21 0.43 0.14 -0.55 8.34 8.14 2dsfA1 PHE 618 HA -0.16 0.30 0.89 -0.75 4.62 4.90 2dsfA1 PHE 618 HB2 -0.38 -0.08 0.03 -0.04 3.15 2.67 2dsfA1 PHE 618 HB3 -0.26 0.05 0.10 -0.04 3.06 2.91 2dsfA1 PHE 618 HD2 0.08 0.17 0.01 -0.04 7.28 7.50 2dsfA1 PHE 618 HE2 0.11 -0.00 -0.06 -0.04 7.38 7.39 2dsfA1 PHE 618 HZ 0.06 0.23 -0.19 -0.04 7.32 7.38 2dsfA1 GLY 619 H -0.20 0.23 -0.10 -0.55 8.43 7.81 2dsfA1 GLY 619 HA2 -0.58 -0.00 0.56 -0.51 4.01 3.48 2dsfA1 GLY 619 HA3 -0.12 0.21 0.48 -0.51 4.01 4.07 2dsfA1 LYS 620 H 0.12 0.21 0.20 -0.55 8.42 8.41 2dsfA1 LYS 620 HA 0.02 0.07 0.38 -0.75 4.32 4.03 2dsfA1 LYS 620 HB2 0.09 0.24 0.29 -0.04 1.87 2.45 2dsfA1 LYS 620 HB3 0.03 -0.07 0.15 -0.04 1.79 1.85 2dsfA1 LYS 620 HG2 -0.00 -0.04 -0.06 -0.04 1.46 1.32 2dsfA1 LYS 620 HG3 0.00 0.02 0.09 -0.04 1.46 1.52 2dsfA1 LYS 620 HD2 0.02 0.08 0.11 -0.04 1.69 1.86 2dsfA1 LYS 620 HD3 -0.01 -0.08 0.09 -0.04 1.68 1.64 2dsfA1 LYS 620 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2dsfA1 LYS 620 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.91 2dsfA1 ASN 621 H -0.03 0.04 -0.21 -0.55 8.53 7.79 2dsfA1 ASN 621 HA -0.04 0.28 0.85 -0.75 4.76 5.10 2dsfA1 ASN 621 HB2 -0.02 -0.08 0.07 -0.04 2.88 2.81 2dsfA1 ASN 621 HB3 -0.03 0.02 0.20 -0.04 2.79 2.94 2dsfA1 ASN 621 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 2dsfA1 ASN 621 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68 2dsfA1 GLY 622 H -0.09 0.25 -0.27 -0.55 8.43 7.77 2dsfA1 GLY 622 HA2 -0.10 0.22 0.51 -0.51 4.01 4.13 2dsfA1 GLY 622 HA3 -0.16 -0.02 0.13 -0.51 4.01 3.45 2dsfA1 LYS 623 H -0.14 0.25 0.33 -0.55 8.42 8.31 2dsfA1 LYS 623 HA -0.07 0.04 0.42 -0.75 4.32 3.96 2dsfA1 LYS 623 HB2 -0.15 -0.01 0.20 -0.04 1.87 1.86 2dsfA1 LYS 623 HB3 -0.09 0.00 0.08 -0.04 1.79 1.75 2dsfA1 LYS 623 HG2 -0.05 -0.02 0.08 -0.04 1.46 1.43 2dsfA1 LYS 623 HG3 -0.05 -0.01 0.11 -0.04 1.46 1.48 2dsfA1 LYS 623 HD2 -0.05 0.02 0.08 -0.04 1.69 1.70 2dsfA1 LYS 623 HD3 -0.08 0.05 0.19 -0.04 1.68 1.80 2dsfA1 LYS 623 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.96 2dsfA1 LYS 623 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.95 2dsfA1 ASN 624 H -0.21 0.26 -0.37 -0.55 8.53 7.66 2dsfA1 ASN 624 HA -0.05 0.23 0.95 -0.75 4.76 5.13 2dsfA1 ASN 624 HB2 -0.09 0.09 0.10 -0.04 2.88 2.94 2dsfA1 ASN 624 HB3 0.05 -0.17 0.24 -0.04 2.79 2.87 2dsfA1 ASN 624 HD21 -0.07 -0.04 -0.17 -0.04 7.03 6.71 2dsfA1 ASN 624 HD22 -0.06 0.59 -0.55 -0.04 7.74 7.68 2dsfA1 CYS 625 H -0.09 0.32 0.05 -0.55 8.50 8.24 2dsfA1 CYS 625 HA -0.03 0.11 0.56 -0.75 4.58 4.46 2dsfA1 CYS 625 HB2 -0.12 0.02 -0.03 -0.04 2.97 2.80 2dsfA1 CYS 625 HB3 -0.08 -0.07 0.01 -0.04 2.97 2.78 2dsfA1 PRO 626 HA -0.02 0.00 0.21 -0.51 4.44 4.12 2dsfA1 PRO 626 HB2 -0.02 0.10 0.16 -0.04 2.28 2.48 2dsfA1 PRO 626 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.98 2dsfA1 PRO 626 HG2 -0.03 0.09 -0.16 -0.04 2.03 1.89 2dsfA1 PRO 626 HG3 -0.03 -0.02 -0.07 -0.04 2.03 1.87 2dsfA1 PRO 626 HD2 -0.04 0.82 -2.05 -0.04 3.68 2.37 2dsfA1 PRO 626 HD3 -0.05 0.17 -0.29 -0.04 3.65 3.43 2dsfA1 ASP 627 H -0.00 0.20 -0.81 -0.55 8.40 7.24 2dsfA1 ASP 627 HA 0.01 0.10 0.53 -0.75 4.63 4.52 2dsfA1 ASP 627 HB2 0.01 -0.04 0.07 -0.04 2.71 2.71 2dsfA1 ASP 627 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2dsfA1 LYS 628 H 0.06 0.19 -0.02 -0.55 8.42 8.09 2dsfA1 LYS 628 HA 0.09 0.25 1.12 -0.75 4.32 5.03 2dsfA1 LYS 628 HB2 0.12 0.03 0.18 -0.04 1.87 2.15 2dsfA1 LYS 628 HB3 0.19 -0.00 -0.03 -0.04 1.79 1.90 2dsfA1 LYS 628 HG2 0.07 0.02 0.01 -0.04 1.46 1.51 2dsfA1 LYS 628 HG3 0.05 -0.04 -0.09 -0.04 1.46 1.35 2dsfA1 LYS 628 HD2 0.07 0.01 0.01 -0.04 1.69 1.73 2dsfA1 LYS 628 HD3 0.10 0.01 0.00 -0.04 1.68 1.75 2dsfA1 LYS 628 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2dsfA1 LYS 628 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 2dsfA1 PHE 629 H 0.21 0.77 0.27 -0.55 8.34 9.04 2dsfA1 PHE 629 HA 0.00 0.03 0.53 -0.75 4.62 4.43 2dsfA1 PHE 629 HB2 0.02 0.16 -0.24 -0.04 3.15 3.05 2dsfA1 PHE 629 HB3 0.17 -0.03 -0.04 -0.04 3.06 3.13 2dsfA1 PHE 629 HD2 -0.44 0.02 -0.08 -0.04 7.28 6.74 2dsfA1 PHE 629 HE2 -0.47 -0.04 -0.07 -0.04 7.38 6.75 2dsfA1 PHE 629 HZ -0.13 0.08 -0.01 -0.04 7.32 7.22 2dsfA1 CYS 630 H -0.54 0.19 0.12 -0.55 8.50 7.74 2dsfA1 CYS 630 HA -0.31 0.37 1.13 -0.75 4.58 5.02 2dsfA1 CYS 630 HB2 -0.25 -0.04 0.17 -0.04 2.97 2.80 2dsfA1 CYS 630 HB3 -0.23 -0.03 0.01 -0.04 2.97 2.68 2dsfA1 LEU 631 H -0.60 0.73 0.26 -0.55 8.37 8.21 2dsfA1 LEU 631 HA -0.84 0.06 0.33 -0.75 4.35 3.15 2dsfA1 LEU 631 HB2 -0.85 0.11 -0.05 -0.04 1.64 0.81 2dsfA1 LEU 631 HB3 -1.66 -0.05 -0.17 -0.04 1.64 -0.28 2dsfA1 LEU 631 HG -1.06 0.04 -0.12 -0.04 1.64 0.46 2dsfA1 LEU 631 HD13 -1.01 -0.02 -0.16 -0.04 0.93 -0.31 2dsfA1 LEU 631 HD23 -1.76 -0.00 -0.04 -0.04 0.89 -0.95 2dsfA1 PHE 632 H -0.57 0.16 -0.32 -0.55 8.34 7.06 2dsfA1 PHE 632 HA -0.09 0.18 0.76 -0.75 4.62 4.72 2dsfA1 PHE 632 HB2 -0.14 0.07 0.02 -0.04 3.15 3.07 2dsfA1 PHE 632 HB3 -0.09 -0.04 0.11 -0.04 3.06 3.01 2dsfA1 PHE 632 HD2 -0.24 0.10 -0.19 -0.04 7.28 6.91 2dsfA1 PHE 632 HE2 -0.84 -0.02 -0.10 -0.04 7.38 6.38 2dsfA1 PHE 632 HZ -0.37 -0.06 -0.10 -0.04 7.32 6.75 2dsfA1 LYS 633 H -0.21 0.58 -0.34 -0.55 8.42 7.90 2dsfA1 LYS 633 HA -0.00 0.06 1.01 -0.75 4.32 4.63 2dsfA1 LYS 633 HB2 -0.12 -0.01 -0.01 -0.04 1.87 1.69 2dsfA1 LYS 633 HB3 -0.12 0.06 0.10 -0.04 1.79 1.79 2dsfA1 LYS 633 HG2 -0.04 0.07 0.02 -0.04 1.46 1.47 2dsfA1 LYS 633 HG3 -0.02 -0.12 0.05 -0.04 1.46 1.33 2dsfA1 LYS 633 HD2 -0.01 0.02 0.08 -0.04 1.69 1.74 2dsfA1 LYS 633 HD3 0.00 -0.12 0.26 -0.04 1.68 1.78 2dsfA1 LYS 633 HE2 -0.01 -0.12 -0.46 -0.04 2.99 2.36 2dsfA1 LYS 633 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 2dsfA1 SER 634 H 0.03 -0.08 0.15 -0.55 8.46 8.02 2dsfA1 SER 634 HA 0.02 0.32 0.80 -0.75 4.49 4.88 2dsfA1 SER 634 HB2 0.07 0.17 0.04 -0.04 3.95 4.20 2dsfA1 SER 634 HB3 0.08 -0.03 -0.11 -0.04 3.93 3.83 2dsfA1 GLU 635 H 0.03 -0.05 0.15 -0.55 8.60 8.18 2dsfA1 GLU 635 HA 0.03 0.09 0.39 -0.75 4.29 4.05 2dsfA1 GLU 635 HB2 0.05 0.11 0.48 -0.04 2.09 2.69 2dsfA1 GLU 635 HB3 0.03 0.05 0.11 -0.04 1.99 2.15 2dsfA1 GLU 635 HG2 0.02 0.00 -0.20 -0.04 2.34 2.11 2dsfA1 GLU 635 HG3 0.03 0.01 -0.87 -0.04 2.34 1.47 2dsfA1 THR 636 H 0.04 0.12 0.13 -0.55 8.28 8.03 2dsfA1 THR 636 HA 0.07 -0.06 0.30 -0.75 4.39 3.95 2dsfA1 THR 636 HB 0.04 0.09 0.08 -0.04 4.32 4.49 2dsfA1 THR 636 HG23 0.06 0.03 -0.29 -0.04 1.22 0.98 2dsfA1 LYS 637 H 0.10 -0.01 -0.91 -0.55 8.42 7.04 2dsfA1 LYS 637 HA 0.16 0.23 0.88 -0.75 4.32 4.83 2dsfA1 LYS 637 HB2 0.11 0.03 -0.09 -0.04 1.87 1.87 2dsfA1 LYS 637 HB3 0.13 -0.07 0.06 -0.04 1.79 1.87 2dsfA1 LYS 637 HG2 0.15 -0.05 -0.11 -0.04 1.46 1.42 2dsfA1 LYS 637 HG3 0.12 0.59 -0.02 -0.04 1.46 2.10 2dsfA1 LYS 637 HD2 0.10 0.01 0.04 -0.04 1.69 1.79 2dsfA1 LYS 637 HD3 0.09 0.10 0.06 -0.04 1.68 1.89 2dsfA1 LYS 637 HE2 0.09 -0.11 -0.01 -0.04 2.99 2.92 2dsfA1 LYS 637 HE3 0.12 -0.00 -0.01 -0.04 2.99 3.05 2dsfA1 ASN 638 H 0.12 -0.01 -0.20 -0.55 8.53 7.90 2dsfA1 ASN 638 HA 0.14 0.16 0.27 -0.75 4.76 4.57 2dsfA1 ASN 638 HB2 0.18 0.09 0.01 -0.04 2.88 3.12 2dsfA1 ASN 638 HB3 0.18 -0.08 -0.03 -0.04 2.79 2.82 2dsfA1 ASN 638 HD21 0.18 0.05 -0.12 -0.04 7.03 7.10 2dsfA1 ASN 638 HD22 0.20 0.07 -0.23 -0.04 7.74 7.73 2dsfA1 LEU 639 H 0.12 0.07 -0.23 -0.55 8.37 7.78 2dsfA1 LEU 639 HA 0.12 0.05 0.64 -0.75 4.35 4.41 2dsfA1 LEU 639 HB2 0.09 0.07 0.07 -0.04 1.64 1.84 2dsfA1 LEU 639 HB3 0.10 -0.06 -0.06 -0.04 1.64 1.58 2dsfA1 LEU 639 HG 0.10 -0.14 -0.27 -0.04 1.64 1.29 2dsfA1 LEU 639 HD13 0.08 0.04 -0.01 -0.04 0.93 1.00 2dsfA1 LEU 639 HD23 0.10 0.00 -0.15 -0.04 0.89 0.80 2dsfA1 LEU 640 H 0.10 0.13 0.06 -0.55 8.37 8.12 2dsfA1 LEU 640 HA 0.07 -0.04 0.37 -0.75 4.35 3.99 2dsfA1 LEU 640 HB2 0.07 0.34 0.51 -0.04 1.64 2.51 2dsfA1 LEU 640 HB3 -0.35 -0.04 -0.01 -0.04 1.64 1.20 2dsfA1 LEU 640 HG 0.10 0.07 -0.25 -0.04 1.64 1.52 2dsfA1 LEU 640 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2dsfA1 LEU 640 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.99 2dsfA1 PHE 641 H 0.20 0.60 -0.57 -0.55 8.34 8.02 2dsfA1 PHE 641 HA 0.19 0.06 0.67 -0.75 4.62 4.78 2dsfA1 PHE 641 HB2 0.24 0.16 -0.12 -0.04 3.15 3.40 2dsfA1 PHE 641 HB3 0.10 -0.06 -0.05 -0.04 3.06 3.00 2dsfA1 PHE 641 HD2 0.07 0.08 -0.11 -0.04 7.28 7.28 2dsfA1 PHE 641 HE2 -0.17 -0.00 -0.15 -0.04 7.38 7.02 2dsfA1 PHE 641 HZ -0.05 0.01 -0.16 -0.04 7.32 7.08 2dsfA1 ASN 642 H 0.23 0.07 -0.00 -0.55 8.53 8.28 2dsfA1 ASN 642 HA 0.14 0.04 0.37 -0.75 4.76 4.55 2dsfA1 ASN 642 HB2 0.00 0.04 -0.02 -0.04 2.88 2.86 2dsfA1 ASN 642 HB3 -0.02 -0.09 -0.03 -0.04 2.79 2.61 2dsfA1 ASN 642 HD21 -0.43 -0.05 -0.02 -0.04 7.03 6.49 2dsfA1 ASN 642 HD22 -0.07 0.04 -0.03 -0.04 7.74 7.64 2dsfA1 ASP 643 H 0.07 0.06 0.12 -0.55 8.40 8.10 2dsfA1 ASP 643 HA 0.08 0.38 0.48 -0.75 4.63 4.81 2dsfA1 ASP 643 HB2 0.05 -0.04 0.10 -0.04 2.71 2.77 2dsfA1 ASP 643 HB3 0.03 0.14 0.13 -0.04 2.70 2.96 2dsfA1 ASN 644 H -0.04 -0.09 -0.42 -0.55 8.53 7.43 2dsfA1 ASN 644 HA -0.05 0.33 0.76 -0.75 4.76 5.04 2dsfA1 ASN 644 HB2 -0.08 0.05 0.14 -0.04 2.88 2.95 2dsfA1 ASN 644 HB3 -0.07 0.00 -0.02 -0.04 2.79 2.66 2dsfA1 ASN 644 HD21 -0.19 -0.08 -0.05 -0.04 7.03 6.66 2dsfA1 ASN 644 HD22 -0.13 0.06 -0.03 -0.04 7.74 7.60 2dsfA1 THR 645 H -0.15 0.31 -0.49 -0.55 8.28 7.40 2dsfA1 THR 645 HA -0.23 0.05 0.56 -0.75 4.39 4.01 2dsfA1 THR 645 HB -0.88 0.12 -0.02 -0.04 4.32 3.51 2dsfA1 THR 645 HG23 -0.93 -0.01 -0.32 -0.04 1.22 -0.08 2dsfA1 GLU 646 H -0.19 0.73 0.57 -0.55 8.60 9.16 2dsfA1 GLU 646 HA -0.08 0.10 0.62 -0.75 4.29 4.17 2dsfA1 GLU 646 HB2 -0.08 -0.15 0.13 -0.04 2.09 1.94 2dsfA1 GLU 646 HB3 -0.08 0.03 0.01 -0.04 1.99 1.91 2dsfA1 GLU 646 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.21 2dsfA1 GLU 646 HG3 -0.04 0.02 0.05 -0.04 2.34 2.32 2dsfA1 CYS 647 H -0.19 0.47 0.27 -0.55 8.50 8.50 2dsfA1 CYS 647 HA -0.08 0.08 0.40 -0.75 4.58 4.23 2dsfA1 CYS 647 HB2 0.03 0.02 0.08 -0.04 2.97 3.06 2dsfA1 CYS 647 HB3 -0.00 0.04 -0.34 -0.04 2.97 2.63 2dsfA1 LEU 648 H 0.03 0.17 0.08 -0.55 8.37 8.11 2dsfA1 LEU 648 HA 0.01 0.22 0.66 -0.75 4.35 4.48 2dsfA1 LEU 648 HB2 0.09 -0.01 0.09 -0.04 1.64 1.76 2dsfA1 LEU 648 HB3 0.12 0.03 -0.11 -0.04 1.64 1.63 2dsfA1 LEU 648 HG -0.05 -0.06 -0.14 -0.04 1.64 1.35 2dsfA1 LEU 648 HD13 0.13 0.01 -0.13 -0.04 0.93 0.90 2dsfA1 LEU 648 HD23 0.23 -0.01 -0.29 -0.04 0.89 0.79 2dsfA1 ALA 649 H 0.04 0.80 0.28 -0.55 8.40 8.97 2dsfA1 ALA 649 HA 0.03 0.05 0.74 -0.75 4.34 4.40 2dsfA1 ALA 649 HB3 0.02 0.03 -0.07 -0.04 1.41 1.35 2dsfA1 LYS 650 H 0.03 0.93 0.35 -0.55 8.42 9.18 2dsfA1 LYS 650 HA 0.05 0.03 0.65 -0.75 4.32 4.29 2dsfA1 LYS 650 HB2 0.03 0.20 0.21 -0.04 1.87 2.26 2dsfA1 LYS 650 HB3 0.03 -0.10 0.00 -0.04 1.79 1.69 2dsfA1 LYS 650 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 2dsfA1 LYS 650 HG3 0.04 0.01 0.04 -0.04 1.46 1.50 2dsfA1 LYS 650 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 2dsfA1 LYS 650 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 2dsfA1 LYS 650 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 2dsfA1 LYS 650 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.90 2dsfA1 LEU 651 H 0.05 0.11 0.12 -0.55 8.37 8.11 2dsfA1 LEU 651 HA 0.09 0.18 0.55 -0.75 4.35 4.42 2dsfA1 LEU 651 HB2 0.07 -0.09 0.14 -0.04 1.64 1.71 2dsfA1 LEU 651 HB3 0.12 -0.06 -0.03 -0.04 1.64 1.63 2dsfA1 LEU 651 HG 0.05 0.35 -0.15 -0.04 1.64 1.85 2dsfA1 LEU 651 HD13 0.03 -0.03 -0.29 -0.04 0.93 0.60 2dsfA1 LEU 651 HD23 0.09 -0.03 -0.43 -0.04 0.89 0.48 2dsfA1 GLY 652 H 0.05 0.04 -0.02 -0.55 8.43 7.96 2dsfA1 GLY 652 HA2 0.03 0.10 0.32 -0.51 4.01 3.94 2dsfA1 GLY 652 HA3 0.03 0.17 0.67 -0.51 4.01 4.38 2dsfA1 GLY 653 H 0.05 0.18 -0.01 -0.55 8.43 8.10 2dsfA1 GLY 653 HA2 0.03 0.18 0.46 -0.51 4.01 4.17 2dsfA1 GLY 653 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 2dsfA1 ARG 654 H 0.05 -0.08 -0.54 -0.55 8.46 7.34 2dsfA1 ARG 654 HA 0.05 0.01 0.28 -0.75 4.34 3.92 2dsfA1 ARG 654 HB2 0.03 0.24 0.06 -0.04 1.90 2.19 2dsfA1 ARG 654 HB3 0.04 -0.01 0.18 -0.04 1.80 1.97 2dsfA1 ARG 654 HG2 0.04 -0.05 -0.03 -0.04 1.67 1.59 2dsfA1 ARG 654 HG3 0.03 0.04 -0.18 -0.04 1.67 1.52 2dsfA1 ARG 654 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 2dsfA1 ARG 654 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2dsfA1 PRO 655 HA 0.07 0.03 0.30 -0.51 4.44 4.34 2dsfA1 PRO 655 HB2 0.17 0.01 -0.14 -0.04 2.28 2.29 2dsfA1 PRO 655 HB3 0.20 -0.01 -0.05 -0.04 2.02 2.11 2dsfA1 PRO 655 HG2 0.22 0.07 -0.09 -0.04 2.03 2.19 2dsfA1 PRO 655 HG3 0.11 0.06 -0.12 -0.04 2.03 2.04 2dsfA1 PRO 655 HD2 0.10 0.07 0.02 -0.04 3.68 3.82 2dsfA1 PRO 655 HD3 0.07 -0.14 -0.21 -0.04 3.65 3.34 2dsfA1 THR 656 H 0.06 0.13 0.27 -0.55 8.28 8.20 2dsfA1 THR 656 HA 0.10 0.21 0.68 -0.75 4.39 4.63 2dsfA1 THR 656 HB 0.04 0.05 0.15 -0.04 4.32 4.53 2dsfA1 THR 656 HG23 0.04 0.06 0.02 -0.04 1.22 1.29 2dsfA1 TYR 657 H 0.35 0.31 0.13 -0.55 8.29 8.53 2dsfA1 TYR 657 HA 0.19 0.04 0.33 -0.75 4.56 4.37 2dsfA1 TYR 657 HB2 0.13 -0.01 -0.02 -0.04 3.06 3.12 2dsfA1 TYR 657 HB3 0.06 0.14 0.15 -0.04 2.98 3.28 2dsfA1 TYR 657 HD2 0.09 -0.02 -0.07 -0.04 7.15 7.11 2dsfA1 TYR 657 HE2 0.00 0.06 -0.05 -0.04 6.85 6.83 2dsfA1 GLU 658 H -0.83 0.15 -0.20 -0.55 8.60 7.18 2dsfA1 GLU 658 HA -0.31 0.10 0.31 -0.75 4.29 3.64 2dsfA1 GLU 658 HB2 -0.19 -0.02 -0.04 -0.04 2.09 1.80 2dsfA1 GLU 658 HB3 -0.17 0.06 -0.04 -0.04 1.99 1.79 2dsfA1 GLU 658 HG2 -0.38 0.09 0.00 -0.04 2.34 2.02 2dsfA1 GLU 658 HG3 -1.04 -0.09 0.05 -0.04 2.34 1.22 2dsfA1 GLU 659 H -0.06 0.14 -0.26 -0.55 8.60 7.87 2dsfA1 GLU 659 HA -0.02 0.03 0.43 -0.75 4.29 3.97 2dsfA1 GLU 659 HB2 0.04 0.00 0.18 -0.04 2.09 2.28 2dsfA1 GLU 659 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 2dsfA1 GLU 659 HG2 -0.01 0.03 0.02 -0.04 2.34 2.35 2dsfA1 GLU 659 HG3 -0.02 -0.07 0.03 -0.04 2.34 2.24 2dsfA1 TYR 660 H 0.16 0.51 -0.02 -0.55 8.29 8.38 2dsfA1 TYR 660 HA 0.05 0.02 0.34 -0.75 4.56 4.22 2dsfA1 TYR 660 HB2 0.08 -0.03 -0.09 -0.04 3.06 2.98 2dsfA1 TYR 660 HB3 0.12 -0.01 0.03 -0.04 2.98 3.09 2dsfA1 TYR 660 HD2 0.11 -0.01 -0.17 -0.04 7.15 7.03 2dsfA1 TYR 660 HE2 0.10 0.02 -0.11 -0.04 6.85 6.81 2dsfA1 LEU 661 H 0.17 0.94 -0.14 -0.55 8.37 8.79 2dsfA1 LEU 661 HA 0.01 0.02 0.60 -0.75 4.35 4.23 2dsfA1 LEU 661 HB2 0.21 0.08 0.05 -0.04 1.64 1.94 2dsfA1 LEU 661 HB3 0.31 -0.10 0.04 -0.04 1.64 1.85 2dsfA1 LEU 661 HG 0.47 -0.04 -0.15 -0.04 1.64 1.88 2dsfA1 LEU 661 HD13 0.48 0.04 -0.14 -0.04 0.93 1.27 2dsfA1 LEU 661 HD23 0.42 -0.03 0.02 -0.04 0.89 1.25 2dsfA1 GLY 662 H -0.01 0.24 -0.42 -0.55 8.43 7.70 2dsfA1 GLY 662 HA2 -0.02 0.02 0.43 -0.51 4.01 3.92 2dsfA1 GLY 662 HA3 -0.03 0.04 0.57 -0.51 4.01 4.08 2dsfA1 THR 663 H -0.01 0.15 0.14 -0.55 8.28 8.01 2dsfA1 THR 663 HA -0.00 0.08 0.34 -0.75 4.39 4.05 2dsfA1 THR 663 HB -0.01 0.05 -0.03 -0.04 4.32 4.29 2dsfA1 THR 663 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 2dsfA1 GLU 664 H 0.00 0.08 -0.15 -0.55 8.60 7.98 2dsfA1 GLU 664 HA 0.01 0.09 0.42 -0.75 4.29 4.06 2dsfA1 GLU 664 HB2 -0.00 -0.03 0.17 -0.04 2.09 2.19 2dsfA1 GLU 664 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 2dsfA1 GLU 664 HG2 -0.01 0.03 0.05 -0.04 2.34 2.38 2dsfA1 GLU 664 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 2dsfA1 TYR 665 H 0.11 0.17 -0.02 -0.55 8.29 7.99 2dsfA1 TYR 665 HA -0.06 -0.01 0.31 -0.75 4.56 4.04 2dsfA1 TYR 665 HB2 -0.06 0.02 0.18 -0.04 3.06 3.15 2dsfA1 TYR 665 HB3 -0.04 0.23 0.06 -0.04 2.98 3.19 2dsfA1 TYR 665 HD2 -0.03 0.05 0.02 -0.04 7.15 7.16 2dsfA1 TYR 665 HE2 0.01 -0.05 -0.18 -0.04 6.85 6.58 2dsfA1 VAL 666 H 0.03 0.55 -0.28 -0.55 8.24 8.00 2dsfA1 VAL 666 HA -0.26 -0.03 0.32 -0.75 4.13 3.40 2dsfA1 VAL 666 HB -0.00 0.06 0.05 -0.04 2.12 2.18 2dsfA1 VAL 666 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.90 2dsfA1 VAL 666 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2dsfA1 THR 667 H -0.03 0.59 -0.19 -0.55 8.28 8.10 2dsfA1 THR 667 HA -0.03 0.02 0.55 -0.75 4.39 4.17 2dsfA1 THR 667 HB -0.01 -0.03 -0.02 -0.04 4.32 4.21 2dsfA1 THR 667 HG23 -0.00 -0.02 0.06 -0.04 1.22 1.21 2dsfA1 ALA 668 H -0.03 0.43 -0.00 -0.55 8.40 8.25 2dsfA1 ALA 668 HA -0.03 0.03 0.37 -0.75 4.34 3.95 2dsfA1 ALA 668 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 2dsfA1 ILE 669 H -0.31 0.56 -0.28 -0.55 8.25 7.66 2dsfA1 ILE 669 HA -0.20 -0.02 0.38 -0.75 4.18 3.59 2dsfA1 ILE 669 HB -0.87 0.18 0.05 -0.04 1.89 1.21 2dsfA1 ILE 669 HG12 -0.58 -0.12 -0.03 -0.04 1.49 0.71 2dsfA1 ILE 669 HG13 -0.84 0.10 -0.00 -0.04 1.21 0.42 2dsfA1 ILE 669 HG23 -0.59 -0.03 -0.03 -0.04 0.93 0.23 2dsfA1 ILE 669 HD13 -1.23 -0.03 -0.11 -0.04 0.88 -0.54 2dsfA1 ALA 670 H -0.14 0.36 -0.19 -0.55 8.40 7.88 2dsfA1 ALA 670 HA 0.02 0.03 0.54 -0.75 4.34 4.18 2dsfA1 ALA 670 HB3 0.01 0.02 0.19 -0.04 1.41 1.59 2dsfA1 ASN 671 H -0.02 0.52 0.10 -0.55 8.53 8.59 2dsfA1 ASN 671 HA 0.02 0.01 0.30 -0.75 4.76 4.34 2dsfA1 ASN 671 HB2 -0.00 0.06 -0.05 -0.04 2.88 2.85 2dsfA1 ASN 671 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 2dsfA1 ASN 671 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.96 2dsfA1 ASN 671 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 2dsfA1 LEU 672 H -0.01 0.19 -0.89 -0.55 8.37 7.12 2dsfA1 LEU 672 HA 0.07 0.13 0.71 -0.75 4.35 4.50 2dsfA1 LEU 672 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 2dsfA1 LEU 672 HB3 0.01 0.10 0.11 -0.04 1.64 1.81 2dsfA1 LEU 672 HG 0.15 -0.03 -0.24 -0.04 1.64 1.47 2dsfA1 LEU 672 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2dsfA1 LEU 672 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 2dsfA1 LYS 673 H 0.04 0.57 0.13 -0.55 8.42 8.61 2dsfA1 LYS 673 HA 0.12 -0.01 0.53 -0.75 4.32 4.21 2dsfA1 LYS 673 HB2 0.09 0.13 0.17 -0.04 1.87 2.22 2dsfA1 LYS 673 HB3 0.09 -0.04 0.16 -0.04 1.79 1.96 2dsfA1 LYS 673 HG2 0.06 -0.01 0.13 -0.04 1.46 1.59 2dsfA1 LYS 673 HG3 0.12 0.01 0.06 -0.04 1.46 1.61 2dsfA1 LYS 673 HD2 0.13 0.02 0.02 -0.04 1.69 1.82 2dsfA1 LYS 673 HD3 0.10 -0.05 0.02 -0.04 1.68 1.72 2dsfA1 LYS 673 HE2 0.10 -0.08 -0.01 -0.04 2.99 2.97 2dsfA1 LYS 673 HE3 0.07 -0.05 0.01 -0.04 2.99 2.98 2dsfA1 LYS 674 H 0.06 0.29 -0.46 -0.55 8.42 7.76 2dsfA1 LYS 674 HA 0.04 0.11 0.35 -0.75 4.32 4.07 2dsfA1 LYS 674 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.83 2dsfA1 LYS 674 HB3 0.04 0.06 -0.00 -0.04 1.79 1.84 2dsfA1 LYS 674 HG2 0.04 0.15 -0.12 -0.04 1.46 1.50 2dsfA1 LYS 674 HG3 0.03 -0.05 -0.27 -0.04 1.46 1.13 2dsfA1 LYS 674 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 2dsfA1 LYS 674 HD3 0.02 0.05 0.07 -0.04 1.68 1.79 2dsfA1 LYS 674 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.88 2dsfA1 LYS 674 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.89 2dsfA1 CYS 675 H 0.08 0.28 -0.43 -0.55 8.50 7.89 2dsfA1 CYS 675 HA 0.03 0.05 0.35 -0.75 4.58 4.26 2dsfA1 CYS 675 HB2 0.19 0.35 0.17 -0.04 2.97 3.64 2dsfA1 CYS 675 HB3 0.08 -0.10 0.13 -0.04 2.97 3.04 2dsfA1 SER 676 H 0.07 0.32 -0.77 -0.55 8.46 7.54 2dsfA1 SER 676 HA 0.07 -0.02 -0.01 -0.75 4.49 3.78 2dsfA1 SER 676 HB2 0.04 -0.10 0.06 -0.04 3.95 3.92 2dsfA1 SER 676 HB3 0.08 0.04 0.12 -0.04 3.93 4.13 2dsfA1 LEU 681 HA 0.08 -0.05 0.17 -0.75 4.35 3.79 2dsfA1 LEU 681 HB2 0.05 -0.00 0.03 -0.04 1.64 1.68 2dsfA1 LEU 681 HB3 0.04 -0.00 0.04 -0.04 1.64 1.67 2dsfA1 LEU 681 HG 0.04 -0.00 -0.25 -0.04 1.64 1.39 2dsfA1 LEU 681 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2dsfA1 LEU 681 HD23 0.03 0.00 -0.03 -0.04 0.89 0.84 2dsfA1 GLU 682 H 0.02 0.26 0.12 -0.55 8.60 8.46 2dsfA1 GLU 682 HA 0.03 0.25 1.16 -0.75 4.29 4.97 2dsfA1 GLU 682 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 2dsfA1 GLU 682 HB3 0.02 -0.01 0.04 -0.04 1.99 1.99 2dsfA1 GLU 682 HG2 0.02 -0.04 -0.07 -0.04 2.34 2.21 2dsfA1 GLU 682 HG3 0.03 0.03 0.18 -0.04 2.34 2.54 2dsfA1 ALA 683 H -0.00 0.04 0.10 -0.55 8.40 7.99 2dsfA1 ALA 683 HA -0.00 0.12 1.31 -0.75 4.34 5.02 2dsfA1 ALA 683 HB3 -0.02 0.07 -0.50 -0.04 1.41 0.92 2dsfA1 CYS 684 H -0.05 0.03 0.13 -0.55 8.50 8.07 2dsfA1 CYS 684 HA -0.01 0.02 -0.06 -0.75 4.58 3.77 2dsfA1 CYS 684 HB2 0.01 0.13 -0.12 -0.04 2.97 2.94 2dsfA1 CYS 684 HB3 0.02 0.22 0.15 -0.04 2.97 3.32 2dsfA1 ALA 685 H 0.08 -0.24 0.21 -0.55 8.40 7.91 2dsfA1 ALA 685 HA -0.12 0.17 0.30 -0.75 4.34 3.95 2dsfA1 ALA 685 HB3 -0.13 0.02 -0.05 -0.04 1.41 1.22 2dsfA1 PHE 686 H 0.09 -0.02 0.11 -0.55 8.34 7.97 2dsfA1 PHE 686 HA -0.02 0.22 0.57 -0.75 4.62 4.63 2dsfA1 PHE 686 HB2 -0.04 -0.00 0.01 -0.04 3.15 3.08 2dsfA1 PHE 686 HB3 -0.03 0.05 0.04 -0.04 3.06 3.07 2dsfA1 PHE 686 HD2 -0.04 -0.04 -0.14 -0.04 7.28 7.02 2dsfA1 PHE 686 HE2 -0.04 -0.05 -0.12 -0.04 7.38 7.13 2dsfA1 PHE 686 HZ -0.05 -0.15 -0.08 -0.04 7.32 7.00