============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 20 1.000 11.173 16.238 0.321 -99.200 -91.000 TYR 22 0.840 18.715 16.861 0.053 -99.200 -91.000 HIS 31 0.900 23.403 17.611 33.544 -99.200 -91.000 TYR 36 0.840 30.222 15.841 29.962 -99.200 -91.000 PHE 44 1.000 16.858 10.836 10.133 -99.200 -91.000 PHE 48 1.000 17.500 6.150 2.880 -99.200 -91.000 TYR 54 0.840 23.986 10.749 12.872 -99.200 -91.000 TYR 57 0.840 27.152 20.910 18.597 -99.200 -91.000 HIS 63 0.900 22.821 21.108 40.418 -99.200 -91.000 TYR 67 0.840 12.826 24.805 28.804 -99.200 -91.000 TYR 78 0.840 21.636 24.838 13.290 -99.200 -91.000 HIS 81 0.900 28.461 22.666 11.199 -99.200 -91.000 PHE 88 1.000 12.514 15.334 17.001 -99.200 -91.000 PHE 124 1.000 5.509 24.056 12.740 -99.200 -91.000 HIS 130 0.900 -2.819 17.410 21.927 -99.200 -91.000 HIS 133 0.900 -2.749 3.803 17.019 -99.200 -91.000 HIS 135 0.900 -1.285 12.209 10.663 -99.200 -91.000 HIS 149 0.900 14.924 9.512 22.403 -99.200 -91.000 PHE 151 1.000 25.389 10.744 17.502 -99.200 -91.000 TYR 155 0.840 29.264 11.123 25.797 -99.200 -91.000 HIS 156 0.900 29.103 7.848 29.012 -99.200 -91.000 HIS 186 0.900 39.755 -11.716 21.807 -99.200 -91.000 PHE 187 1.000 35.257 -12.829 22.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nrvA1 ARG 340 HA 0.06 -0.12 0.24 -0.75 4.34 3.76 2nrvA1 ARG 340 HB2 0.05 -0.03 0.06 -0.04 1.90 1.93 2nrvA1 ARG 340 HB3 0.06 -0.02 0.07 -0.04 1.80 1.88 2nrvA1 ARG 340 HG2 0.03 -0.00 -0.23 -0.04 1.67 1.43 2nrvA1 ARG 340 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.62 2nrvA1 ARG 340 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.13 2nrvA1 ARG 340 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2nrvA1 GLY 341 H -0.11 0.12 0.14 -0.55 8.43 8.03 2nrvA1 GLY 341 HA2 -0.25 0.18 0.78 -0.51 4.01 4.22 2nrvA1 GLY 341 HA3 -1.17 0.04 0.30 -0.51 4.01 2.68 2nrvA1 LEU 342 H -0.33 0.76 0.34 -0.55 8.37 8.60 2nrvA1 LEU 342 HA -0.19 0.04 0.74 -0.75 4.35 4.19 2nrvA1 LEU 342 HB2 -0.22 -0.04 0.06 -0.04 1.64 1.40 2nrvA1 LEU 342 HB3 -0.24 -0.05 0.01 -0.04 1.64 1.32 2nrvA1 LEU 342 HG -0.36 0.20 0.04 -0.04 1.64 1.48 2nrvA1 LEU 342 HD13 -0.75 -0.02 -0.10 -0.04 0.93 0.02 2nrvA1 LEU 342 HD23 -0.41 0.01 -0.18 -0.04 0.89 0.27 2nrvA1 ARG 343 H -0.11 0.11 0.15 -0.55 8.46 8.07 2nrvA1 ARG 343 HA -0.05 0.15 0.41 -0.75 4.34 4.10 2nrvA1 ARG 343 HB2 -0.05 -0.04 0.17 -0.04 1.90 1.93 2nrvA1 ARG 343 HB3 -0.02 -0.14 0.03 -0.04 1.80 1.63 2nrvA1 ARG 343 HG2 -0.05 0.10 0.07 -0.04 1.67 1.74 2nrvA1 ARG 343 HG3 -0.03 0.02 0.05 -0.04 1.67 1.66 2nrvA1 ARG 343 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 2nrvA1 ARG 343 HD3 -0.01 -0.08 0.06 -0.04 3.22 3.15 2nrvA1 LYS 344 H 0.02 0.23 0.18 -0.55 8.42 8.30 2nrvA1 LYS 344 HA 0.17 0.13 0.31 -0.75 4.32 4.18 2nrvA1 LYS 344 HB2 0.07 0.11 0.13 -0.04 1.87 2.15 2nrvA1 LYS 344 HB3 0.04 -0.03 0.11 -0.04 1.79 1.87 2nrvA1 LYS 344 HG2 0.06 -0.03 -0.17 -0.04 1.46 1.28 2nrvA1 LYS 344 HG3 0.12 0.01 0.03 -0.04 1.46 1.58 2nrvA1 LYS 344 HD2 -0.10 0.04 -0.00 -0.04 1.69 1.59 2nrvA1 LYS 344 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2nrvA1 LYS 344 HE2 -0.18 -0.00 -0.04 -0.04 2.99 2.73 2nrvA1 LYS 344 HE3 -0.10 0.04 -0.02 -0.04 2.99 2.86 2nrvA1 GLU 345 H 0.02 0.10 -0.17 -0.55 8.60 8.00 2nrvA1 GLU 345 HA 0.03 0.12 0.41 -0.75 4.29 4.10 2nrvA1 GLU 345 HB2 -0.01 0.06 0.00 -0.04 2.09 2.10 2nrvA1 GLU 345 HB3 0.00 0.06 0.07 -0.04 1.99 2.08 2nrvA1 GLU 345 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 2nrvA1 GLU 345 HG3 -0.02 -0.03 -0.06 -0.04 2.34 2.18 2nrvA1 ALA 346 H -0.02 0.12 -0.24 -0.55 8.40 7.72 2nrvA1 ALA 346 HA -0.04 0.05 0.53 -0.75 4.34 4.12 2nrvA1 ALA 346 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 2nrvA1 LEU 347 H -0.02 0.50 -0.23 -0.55 8.37 8.08 2nrvA1 LEU 347 HA -0.16 0.02 0.43 -0.75 4.35 3.89 2nrvA1 LEU 347 HB2 0.10 0.13 0.09 -0.04 1.64 1.93 2nrvA1 LEU 347 HB3 -0.46 0.00 -0.04 -0.04 1.64 1.11 2nrvA1 LEU 347 HG -0.11 -0.01 -0.18 -0.04 1.64 1.31 2nrvA1 LEU 347 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.68 2nrvA1 LEU 347 HD23 -0.26 0.01 -0.08 -0.04 0.89 0.52 2nrvA1 GLU 348 H 0.09 0.52 -0.11 -0.55 8.60 8.56 2nrvA1 GLU 348 HA 0.09 0.06 0.47 -0.75 4.29 4.15 2nrvA1 GLU 348 HB2 0.06 0.10 0.15 -0.04 2.09 2.35 2nrvA1 GLU 348 HB3 0.07 -0.01 0.02 -0.04 1.99 2.03 2nrvA1 GLU 348 HG2 0.22 -0.01 0.01 -0.04 2.34 2.52 2nrvA1 GLU 348 HG3 0.27 0.20 0.08 -0.04 2.34 2.85 2nrvA1 GLU 349 H -0.01 0.37 -0.27 -0.55 8.60 8.15 2nrvA1 GLU 349 HA -0.00 0.04 0.40 -0.75 4.29 3.98 2nrvA1 GLU 349 HB2 -0.03 0.11 0.15 -0.04 2.09 2.28 2nrvA1 GLU 349 HB3 0.01 -0.09 -0.01 -0.04 1.99 1.86 2nrvA1 GLU 349 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 2nrvA1 GLU 349 HG3 -0.02 0.30 0.09 -0.04 2.34 2.67 2nrvA1 LEU 350 H -0.07 0.59 -0.17 -0.55 8.37 8.19 2nrvA1 LEU 350 HA -0.09 -0.05 0.49 -0.75 4.35 3.95 2nrvA1 LEU 350 HB2 -0.12 -0.04 0.09 -0.04 1.64 1.54 2nrvA1 LEU 350 HB3 -0.15 0.18 0.19 -0.04 1.64 1.82 2nrvA1 LEU 350 HG -0.18 0.04 -0.27 -0.04 1.64 1.19 2nrvA1 LEU 350 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.67 2nrvA1 LEU 350 HD23 -0.19 -0.00 -0.08 -0.04 0.89 0.58 2nrvA1 MET 351 H -0.10 0.66 -0.11 -0.55 8.47 8.37 2nrvA1 MET 351 HA -0.11 -0.01 0.36 -0.75 4.52 4.02 2nrvA1 MET 351 HB2 -0.08 0.11 0.18 -0.04 2.15 2.32 2nrvA1 MET 351 HB3 -0.00 0.08 0.07 -0.04 2.03 2.14 2nrvA1 MET 351 HG2 -0.01 0.13 -0.13 -0.04 2.63 2.58 2nrvA1 MET 351 HG3 -0.08 0.03 -0.03 -0.04 2.56 2.44 2nrvA1 MET 351 HE3 0.09 -0.01 -0.52 -0.04 2.10 1.61 2nrvA1 LYS 352 H -0.02 0.52 -0.16 -0.55 8.42 8.20 2nrvA1 LYS 352 HA -0.01 0.05 0.42 -0.75 4.32 4.03 2nrvA1 LYS 352 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 2nrvA1 LYS 352 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 2nrvA1 LYS 352 HG2 0.00 0.00 -0.06 -0.04 1.46 1.36 2nrvA1 LYS 352 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 2nrvA1 LYS 352 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2nrvA1 LYS 352 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2nrvA1 LYS 352 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2nrvA1 LYS 352 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 2nrvA1 LEU 353 H -0.05 0.50 -0.13 -0.55 8.37 8.15 2nrvA1 LEU 353 HA -0.04 0.00 0.44 -0.75 4.35 4.00 2nrvA1 LEU 353 HB2 -0.04 0.01 0.15 -0.04 1.64 1.72 2nrvA1 LEU 353 HB3 -0.13 0.05 0.15 -0.04 1.64 1.67 2nrvA1 LEU 353 HG -0.10 0.04 -0.08 -0.04 1.64 1.46 2nrvA1 LEU 353 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.81 2nrvA1 LEU 353 HD23 -0.14 -0.04 -0.06 -0.04 0.89 0.60 2nrvA1 LEU 354 H -0.17 0.60 -0.18 -0.55 8.37 8.07 2nrvA1 LEU 354 HA -0.38 0.07 0.42 -0.75 4.35 3.70 2nrvA1 LEU 354 HB2 -0.30 0.05 -0.00 -0.04 1.64 1.34 2nrvA1 LEU 354 HB3 -0.89 -0.05 0.08 -0.04 1.64 0.73 2nrvA1 LEU 354 HG -0.36 0.11 -0.00 -0.04 1.64 1.34 2nrvA1 LEU 354 HD13 -0.43 -0.02 -0.09 -0.04 0.93 0.35 2nrvA1 LEU 354 HD23 -1.11 -0.02 -0.15 -0.04 0.89 -0.43 2nrvA1 ASN 355 H -0.03 0.33 -0.68 -0.55 8.53 7.60 2nrvA1 ASN 355 HA 0.01 0.05 0.28 -0.75 4.76 4.34 2nrvA1 ASN 355 HB2 0.09 0.07 0.00 -0.04 2.88 3.01 2nrvA1 ASN 355 HB3 0.04 -0.08 0.15 -0.04 2.79 2.86 2nrvA1 ASN 355 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 2nrvA1 ASN 355 HD22 0.02 -0.03 0.06 -0.04 7.74 7.75 2nrvA1 MET 356 H -0.03 0.46 -0.12 -0.55 8.47 8.23 2nrvA1 MET 356 HA 0.02 0.06 0.69 -0.75 4.52 4.55 2nrvA1 MET 356 HB2 -0.05 -0.03 0.12 -0.04 2.15 2.14 2nrvA1 MET 356 HB3 -0.02 0.09 0.02 -0.04 2.03 2.08 2nrvA1 MET 356 HG2 -0.00 0.02 0.04 -0.04 2.63 2.64 2nrvA1 MET 356 HG3 -0.07 0.03 -0.12 -0.04 2.56 2.36 2nrvA1 MET 356 HE3 -0.06 0.06 -0.12 -0.04 2.10 1.94 2nrvA1 LYS 357 H 0.02 0.15 0.16 -0.55 8.42 8.20 2nrvA1 LYS 357 HA 0.03 0.12 0.57 -0.75 4.32 4.28 2nrvA1 LYS 357 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 2nrvA1 LYS 357 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 2nrvA1 LYS 357 HG2 0.02 -0.00 0.00 -0.04 1.46 1.44 2nrvA1 LYS 357 HG3 0.02 0.07 0.00 -0.04 1.46 1.51 2nrvA1 LYS 357 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2nrvA1 LYS 357 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2nrvA1 LYS 357 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2nrvA1 LYS 357 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2nrvA1 ASP 358 H 0.03 0.07 -0.09 -0.55 8.40 7.86 2nrvA1 ASP 358 HA 0.07 0.13 0.80 -0.75 4.63 4.88 2nrvA1 ASP 358 HB2 0.03 0.01 0.08 -0.04 2.71 2.80 2nrvA1 ASP 358 HB3 0.06 0.07 -0.00 -0.04 2.70 2.80 2nrvA1 PHE 359 H 0.21 0.10 0.10 -0.55 8.34 8.20 2nrvA1 PHE 359 HA 0.02 0.14 0.43 -0.75 4.62 4.46 2nrvA1 PHE 359 HB2 0.03 0.03 0.07 -0.04 3.15 3.24 2nrvA1 PHE 359 HB3 0.05 -0.05 0.08 -0.04 3.06 3.10 2nrvA1 PHE 359 HD2 0.09 -0.04 -0.19 -0.04 7.28 7.09 2nrvA1 PHE 359 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 2nrvA1 PHE 359 HZ 0.01 -0.04 -0.09 -0.04 7.32 7.16 2nrvA1 PRO 360 HA -0.10 0.12 0.47 -0.51 4.44 4.42 2nrvA1 PRO 360 HB2 -0.29 -0.04 0.05 -0.04 2.28 1.97 2nrvA1 PRO 360 HB3 -0.20 0.09 -0.04 -0.04 2.02 1.82 2nrvA1 PRO 360 HG2 -0.59 -0.06 0.02 -0.04 2.03 1.36 2nrvA1 PRO 360 HG3 -0.32 0.06 0.01 -0.04 2.03 1.74 2nrvA1 PRO 360 HD2 -1.64 0.02 0.03 -0.04 3.68 2.05 2nrvA1 PRO 360 HD3 -0.35 0.24 0.17 -0.04 3.65 3.67 2nrvA1 TYR 361 H 0.24 0.55 0.01 -0.55 8.29 8.53 2nrvA1 TYR 361 HA 0.26 0.00 0.39 -0.75 4.56 4.46 2nrvA1 TYR 361 HB2 0.28 0.02 0.05 -0.04 3.06 3.37 2nrvA1 TYR 361 HB3 0.13 0.04 0.13 -0.04 2.98 3.24 2nrvA1 TYR 361 HD2 0.14 0.02 -0.04 -0.04 7.15 7.23 2nrvA1 TYR 361 HE2 0.08 0.04 -0.02 -0.04 6.85 6.91 2nrvA1 ARG 362 H 0.16 0.11 0.06 -0.55 8.46 8.24 2nrvA1 ARG 362 HA -0.03 0.43 1.12 -0.75 4.34 5.11 2nrvA1 ARG 362 HB2 0.16 0.00 0.04 -0.04 1.90 2.06 2nrvA1 ARG 362 HB3 0.12 -0.13 0.19 -0.04 1.80 1.94 2nrvA1 ARG 362 HG2 0.09 -0.02 -0.27 -0.04 1.67 1.43 2nrvA1 ARG 362 HG3 0.07 0.05 -0.02 -0.04 1.67 1.73 2nrvA1 ARG 362 HD2 0.13 -0.02 -0.06 -0.04 3.22 3.23 2nrvA1 ARG 362 HD3 0.12 0.03 -0.12 -0.04 3.22 3.22 2nrvA1 ILE 363 H 0.07 0.66 0.28 -0.55 8.25 8.70 2nrvA1 ILE 363 HA 0.03 0.31 1.03 -0.75 4.18 4.80 2nrvA1 ILE 363 HB 0.01 -0.09 0.03 -0.04 1.89 1.80 2nrvA1 ILE 363 HG12 -0.08 0.03 -0.18 -0.04 1.49 1.21 2nrvA1 ILE 363 HG13 -0.08 0.05 -0.40 -0.04 1.21 0.73 2nrvA1 ILE 363 HG23 -0.02 -0.00 -0.23 -0.04 0.93 0.63 2nrvA1 ILE 363 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.48 2nrvA1 GLU 364 H 0.09 0.56 0.39 -0.55 8.60 9.09 2nrvA1 GLU 364 HA 0.11 0.33 1.16 -0.75 4.29 5.13 2nrvA1 GLU 364 HB2 0.17 -0.04 0.11 -0.04 2.09 2.29 2nrvA1 GLU 364 HB3 0.12 0.07 0.10 -0.04 1.99 2.24 2nrvA1 GLU 364 HG2 0.09 0.02 -0.07 -0.04 2.34 2.35 2nrvA1 GLU 364 HG3 0.12 -0.13 -0.27 -0.04 2.34 2.02 2nrvA1 GLY 365 H 0.09 0.56 0.34 -0.55 8.43 8.88 2nrvA1 GLY 365 HA2 0.30 0.32 1.05 -0.51 4.01 5.16 2nrvA1 GLY 365 HA3 0.28 -0.06 0.24 -0.51 4.01 3.96 2nrvA1 ILE 366 H 0.18 0.44 0.31 -0.55 8.25 8.63 2nrvA1 ILE 366 HA 0.12 0.39 1.15 -0.75 4.18 5.08 2nrvA1 ILE 366 HB 0.03 -0.06 0.12 -0.04 1.89 1.95 2nrvA1 ILE 366 HG12 0.07 0.06 -0.16 -0.04 1.49 1.41 2nrvA1 ILE 366 HG13 0.10 -0.05 -0.44 -0.04 1.21 0.77 2nrvA1 ILE 366 HG23 0.05 -0.03 -0.27 -0.04 0.93 0.64 2nrvA1 ILE 366 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.74 2nrvA1 ASP 367 H 0.12 0.75 0.39 -0.55 8.40 9.12 2nrvA1 ASP 367 HA 0.13 0.09 0.91 -0.75 4.63 5.00 2nrvA1 ASP 367 HB2 0.23 -0.02 -0.02 -0.04 2.71 2.87 2nrvA1 ASP 367 HB3 0.10 0.03 0.20 -0.04 2.70 2.99 2nrvA1 ILE 368 H 0.06 0.21 0.16 -0.55 8.25 8.12 2nrvA1 ILE 368 HA 0.02 0.24 0.93 -0.75 4.18 4.61 2nrvA1 ILE 368 HB 0.03 -0.02 0.17 -0.04 1.89 2.03 2nrvA1 ILE 368 HG12 0.04 -0.03 -0.25 -0.04 1.49 1.20 2nrvA1 ILE 368 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 2nrvA1 ILE 368 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 2nrvA1 ILE 368 HD13 0.03 0.03 -0.17 -0.04 0.88 0.73 2nrvA1 SER 369 H -0.01 0.72 0.23 -0.55 8.46 8.86 2nrvA1 SER 369 HA 0.00 0.11 0.95 -0.75 4.49 4.80 2nrvA1 SER 369 HB2 -0.08 0.09 0.10 -0.04 3.95 4.02 2nrvA1 SER 369 HB3 -0.05 0.04 -0.02 -0.04 3.93 3.86 2nrvA1 HIS 370 H 0.07 0.16 0.17 -0.55 8.41 8.26 2nrvA1 HIS 370 HA -0.07 0.12 0.92 -0.75 4.63 4.84 2nrvA1 HIS 370 HB2 -0.03 -0.11 -0.04 -0.04 3.26 3.04 2nrvA1 HIS 370 HB3 -0.04 0.00 0.06 -0.04 3.20 3.18 2nrvA1 HIS 370 HD2 -0.05 -0.05 -0.21 -0.04 6.97 6.61 2nrvA1 HIS 370 HE1 -0.03 0.37 -0.51 -0.04 7.75 7.54 2nrvA1 LEU 371 H -0.65 0.68 0.33 -0.55 8.37 8.18 2nrvA1 LEU 371 HA -0.29 0.10 0.90 -0.75 4.35 4.31 2nrvA1 LEU 371 HB2 -0.77 0.09 0.32 -0.04 1.64 1.24 2nrvA1 LEU 371 HB3 -0.38 0.04 0.09 -0.04 1.64 1.35 2nrvA1 LEU 371 HG -0.11 0.01 -0.01 -0.04 1.64 1.50 2nrvA1 LEU 371 HD13 -0.30 -0.03 -0.15 -0.04 0.93 0.41 2nrvA1 LEU 371 HD23 -0.17 0.00 -0.01 -0.04 0.89 0.67 2nrvA1 GLN 372 H -0.21 0.14 0.07 -0.55 8.47 7.93 2nrvA1 GLN 372 HA -0.07 0.07 0.27 -0.75 4.36 3.88 2nrvA1 GLN 372 HB2 0.01 -0.02 0.13 -0.04 2.15 2.22 2nrvA1 GLN 372 HB3 -0.06 0.00 0.13 -0.04 2.02 2.05 2nrvA1 GLN 372 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 2nrvA1 GLN 372 HG3 -0.06 0.05 -0.13 -0.04 2.39 2.21 2nrvA1 GLN 372 HE21 -0.18 -0.07 -0.04 -0.04 6.97 6.64 2nrvA1 GLN 372 HE22 -0.14 0.00 -0.02 -0.04 7.69 7.49 2nrvA1 GLY 373 H -0.02 0.88 0.40 -0.55 8.43 9.15 2nrvA1 GLY 373 HA2 -0.11 -0.11 0.42 -0.51 4.01 3.71 2nrvA1 GLY 373 HA3 -0.08 0.03 0.33 -0.51 4.01 3.78 2nrvA1 LYS 374 H -0.18 0.38 -0.35 -0.55 8.42 7.72 2nrvA1 LYS 374 HA 0.04 0.15 1.00 -0.75 4.32 4.76 2nrvA1 LYS 374 HB2 -0.47 -0.04 0.16 -0.04 1.87 1.48 2nrvA1 LYS 374 HB3 0.05 -0.06 -0.01 -0.04 1.79 1.73 2nrvA1 LYS 374 HG2 -0.13 0.21 -0.25 -0.04 1.46 1.25 2nrvA1 LYS 374 HG3 -0.11 -0.07 -0.07 -0.04 1.46 1.18 2nrvA1 LYS 374 HD2 0.06 -0.06 -0.03 -0.04 1.69 1.61 2nrvA1 LYS 374 HD3 0.02 0.13 -0.03 -0.04 1.68 1.76 2nrvA1 LYS 374 HE2 -0.04 0.04 -0.11 -0.04 2.99 2.84 2nrvA1 LYS 374 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.83 2nrvA1 TYR 375 H -0.48 0.41 0.29 -0.55 8.29 7.96 2nrvA1 TYR 375 HA 0.08 0.10 0.76 -0.75 4.56 4.74 2nrvA1 TYR 375 HB2 0.00 0.02 -0.16 -0.04 3.06 2.88 2nrvA1 TYR 375 HB3 0.01 0.04 -0.18 -0.04 2.98 2.81 2nrvA1 TYR 375 HD2 -0.04 0.05 -0.44 -0.04 7.15 6.68 2nrvA1 TYR 375 HE2 -0.05 0.01 -0.09 -0.04 6.85 6.68 2nrvA1 THR 376 H 0.24 0.66 0.31 -0.55 8.28 8.93 2nrvA1 THR 376 HA 0.12 0.06 0.92 -0.75 4.39 4.73 2nrvA1 THR 376 HB 0.12 0.01 0.12 -0.04 4.32 4.54 2nrvA1 THR 376 HG23 0.07 -0.01 -0.32 -0.04 1.22 0.91 2nrvA1 VAL 377 H -0.06 0.70 0.36 -0.55 8.24 8.70 2nrvA1 VAL 377 HA -0.03 0.24 1.06 -0.75 4.13 4.65 2nrvA1 VAL 377 HB -0.31 -0.03 0.18 -0.04 2.12 1.92 2nrvA1 VAL 377 HG13 -0.54 -0.00 -0.12 -0.04 0.97 0.26 2nrvA1 VAL 377 HG23 -0.45 -0.00 -0.05 -0.04 0.95 0.41 2nrvA1 ALA 378 H 0.02 0.87 0.39 -0.55 8.40 9.13 2nrvA1 ALA 378 HA 0.02 0.31 1.20 -0.75 4.34 5.11 2nrvA1 ALA 378 HB3 0.11 -0.03 0.06 -0.04 1.41 1.50 2nrvA1 SER 379 H 0.03 0.60 0.36 -0.55 8.46 8.90 2nrvA1 SER 379 HA 0.01 0.23 1.03 -0.75 4.49 5.02 2nrvA1 SER 379 HB2 -0.04 -0.09 0.16 -0.04 3.95 3.95 2nrvA1 SER 379 HB3 -0.26 0.04 -0.10 -0.04 3.93 3.57 2nrvA1 LEU 380 H 0.31 0.82 0.41 -0.55 8.37 9.36 2nrvA1 LEU 380 HA 0.10 0.30 1.11 -0.75 4.35 5.10 2nrvA1 LEU 380 HB2 0.20 -0.08 -0.10 -0.04 1.64 1.63 2nrvA1 LEU 380 HB3 0.16 0.02 0.15 -0.04 1.64 1.93 2nrvA1 LEU 380 HG 0.05 0.12 0.08 -0.04 1.64 1.85 2nrvA1 LEU 380 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 2nrvA1 LEU 380 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.55 2nrvA1 VAL 381 H -0.05 0.56 0.39 -0.55 8.24 8.60 2nrvA1 VAL 381 HA -1.29 0.21 1.01 -0.75 4.13 3.30 2nrvA1 VAL 381 HB -0.91 -0.02 0.02 -0.04 2.12 1.17 2nrvA1 VAL 381 HG13 -0.34 0.04 -0.20 -0.04 0.97 0.42 2nrvA1 VAL 381 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 2nrvA1 VAL 382 H -0.40 0.19 0.12 -0.55 8.24 7.61 2nrvA1 VAL 382 HA 0.03 0.30 1.03 -0.75 4.13 4.73 2nrvA1 VAL 382 HB 0.11 -0.02 0.05 -0.04 2.12 2.22 2nrvA1 VAL 382 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 2nrvA1 VAL 382 HG23 0.03 0.03 -0.31 -0.04 0.95 0.65 2nrvA1 PHE 383 H 0.22 0.88 0.32 -0.55 8.34 9.22 2nrvA1 PHE 383 HA 0.03 0.21 0.62 -0.75 4.62 4.73 2nrvA1 PHE 383 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.09 2nrvA1 PHE 383 HB3 -0.07 -0.11 -0.25 -0.04 3.06 2.59 2nrvA1 PHE 383 HD2 -0.07 0.04 -0.41 -0.04 7.28 6.80 2nrvA1 PHE 383 HE2 -0.09 0.04 -0.12 -0.04 7.38 7.17 2nrvA1 PHE 383 HZ -0.07 0.06 -0.10 -0.04 7.32 7.17 2nrvA1 GLU 384 H 0.07 0.81 0.18 -0.55 8.60 9.12 2nrvA1 GLU 384 HA -0.24 0.33 1.08 -0.75 4.29 4.70 2nrvA1 GLU 384 HB2 -0.03 -0.02 -0.03 -0.04 2.09 1.98 2nrvA1 GLU 384 HB3 -0.02 0.05 0.13 -0.04 1.99 2.11 2nrvA1 GLU 384 HG2 -0.27 -0.00 -0.14 -0.04 2.34 1.88 2nrvA1 GLU 384 HG3 -0.42 0.00 0.03 -0.04 2.34 1.92 2nrvA1 ASP 385 H -0.61 0.70 0.31 -0.55 8.40 8.25 2nrvA1 ASP 385 HA 0.08 0.03 0.35 -0.75 4.63 4.33 2nrvA1 ASP 385 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2nrvA1 ASP 385 HB3 0.14 0.10 0.11 -0.04 2.70 3.02 2nrvA1 GLY 386 H 0.02 0.13 -0.42 -0.55 8.43 7.62 2nrvA1 GLY 386 HA2 -0.08 -0.04 0.21 -0.51 4.01 3.59 2nrvA1 GLY 386 HA3 -0.12 0.21 0.47 -0.51 4.01 4.06 2nrvA1 PHE 387 H 0.24 0.56 -0.33 -0.55 8.34 8.26 2nrvA1 PHE 387 HA 0.17 0.25 1.18 -0.75 4.62 5.47 2nrvA1 PHE 387 HB2 0.02 0.06 0.05 -0.04 3.15 3.24 2nrvA1 PHE 387 HB3 0.00 0.10 -0.03 -0.04 3.06 3.10 2nrvA1 PHE 387 HD2 0.03 0.14 -0.06 -0.04 7.28 7.36 2nrvA1 PHE 387 HE2 0.03 0.01 -0.11 -0.04 7.38 7.27 2nrvA1 PHE 387 HZ 0.02 -0.06 -0.07 -0.04 7.32 7.17 2nrvA1 PRO 388 HA -0.38 0.23 0.57 -0.51 4.44 4.34 2nrvA1 PRO 388 HB2 -0.10 -0.00 0.13 -0.04 2.28 2.26 2nrvA1 PRO 388 HB3 -0.16 -0.00 0.08 -0.04 2.02 1.90 2nrvA1 PRO 388 HG2 -0.04 0.08 0.11 -0.04 2.03 2.13 2nrvA1 PRO 388 HG3 -0.57 -0.02 0.06 -0.04 2.03 1.47 2nrvA1 PRO 388 HD2 0.18 0.17 0.27 -0.04 3.68 4.26 2nrvA1 PRO 388 HD3 0.15 0.17 0.32 -0.04 3.65 4.26 2nrvA1 LYS 389 H -0.00 0.65 0.26 -0.55 8.42 8.77 2nrvA1 LYS 389 HA -0.07 0.13 0.83 -0.75 4.32 4.46 2nrvA1 LYS 389 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 2nrvA1 LYS 389 HB3 0.03 -0.00 0.16 -0.04 1.79 1.93 2nrvA1 LYS 389 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2nrvA1 LYS 389 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2nrvA1 LYS 389 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2nrvA1 LYS 389 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2nrvA1 LYS 389 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 2nrvA1 LYS 389 HE3 0.06 0.03 -0.03 -0.04 2.99 3.01 2nrvA1 LYS 390 H -0.26 0.28 -0.03 -0.55 8.42 7.86 2nrvA1 LYS 390 HA -1.52 0.06 0.21 -0.75 4.32 2.31 2nrvA1 LYS 390 HB2 -0.31 0.01 0.10 -0.04 1.87 1.64 2nrvA1 LYS 390 HB3 -0.48 0.05 0.03 -0.04 1.79 1.36 2nrvA1 LYS 390 HG2 -0.95 -0.02 0.01 -0.04 1.46 0.47 2nrvA1 LYS 390 HG3 -0.37 0.04 -0.02 -0.04 1.46 1.07 2nrvA1 LYS 390 HD2 -0.20 0.01 0.01 -0.04 1.69 1.47 2nrvA1 LYS 390 HD3 -0.28 0.01 0.01 -0.04 1.68 1.37 2nrvA1 LYS 390 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.83 2nrvA1 LYS 390 HE3 -0.12 0.03 0.01 -0.04 2.99 2.87 2nrvA1 GLY 391 H -0.15 0.05 -0.21 -0.55 8.43 7.57 2nrvA1 GLY 391 HA2 -0.09 0.09 0.44 -0.51 4.01 3.94 2nrvA1 GLY 391 HA3 -0.06 -0.00 0.27 -0.51 4.01 3.71 2nrvA1 ASP 392 H -0.02 0.42 -0.27 -0.55 8.40 7.98 2nrvA1 ASP 392 HA 0.05 0.16 0.66 -0.75 4.63 4.75 2nrvA1 ASP 392 HB2 0.07 0.09 0.10 -0.04 2.71 2.93 2nrvA1 ASP 392 HB3 0.08 -0.01 0.06 -0.04 2.70 2.78 2nrvA1 TYR 393 H 0.07 0.21 -0.25 -0.55 8.29 7.77 2nrvA1 TYR 393 HA -0.16 0.10 0.51 -0.75 4.56 4.25 2nrvA1 TYR 393 HB2 -0.38 0.15 0.17 -0.04 3.06 2.95 2nrvA1 TYR 393 HB3 -0.88 -0.02 0.02 -0.04 2.98 2.05 2nrvA1 TYR 393 HD2 -1.19 0.03 -0.00 -0.04 7.15 5.94 2nrvA1 TYR 393 HE2 -0.34 0.05 0.01 -0.04 6.85 6.53 2nrvA1 ARG 394 H 0.11 0.49 0.42 -0.55 8.46 8.92 2nrvA1 ARG 394 HA 0.06 0.13 0.87 -0.75 4.34 4.64 2nrvA1 ARG 394 HB2 -0.03 -0.07 -0.02 -0.04 1.90 1.74 2nrvA1 ARG 394 HB3 -0.33 0.04 0.04 -0.04 1.80 1.51 2nrvA1 ARG 394 HG2 0.01 0.19 -0.63 -0.04 1.67 1.20 2nrvA1 ARG 394 HG3 -0.06 -0.04 -0.09 -0.04 1.67 1.43 2nrvA1 ARG 394 HD2 -0.06 -0.07 0.04 -0.04 3.22 3.09 2nrvA1 ARG 394 HD3 0.00 0.11 0.10 -0.04 3.22 3.39 2nrvA1 ARG 395 H -0.14 0.20 0.24 -0.55 8.46 8.20 2nrvA1 ARG 395 HA -0.05 0.29 1.13 -0.75 4.34 4.96 2nrvA1 ARG 395 HB2 -0.11 -0.04 0.04 -0.04 1.90 1.75 2nrvA1 ARG 395 HB3 -0.16 0.03 0.15 -0.04 1.80 1.78 2nrvA1 ARG 395 HG2 -0.17 0.01 -0.09 -0.04 1.67 1.38 2nrvA1 ARG 395 HG3 0.06 -0.03 -0.17 -0.04 1.67 1.49 2nrvA1 ARG 395 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2nrvA1 ARG 395 HD3 -0.30 -0.02 -0.06 -0.04 3.22 2.80 2nrvA1 TYR 396 H 0.02 0.66 0.41 -0.55 8.29 8.83 2nrvA1 TYR 396 HA -0.03 0.16 0.77 -0.75 4.56 4.70 2nrvA1 TYR 396 HB2 -0.03 -0.09 0.04 -0.04 3.06 2.94 2nrvA1 TYR 396 HB3 -0.02 0.02 -0.01 -0.04 2.98 2.92 2nrvA1 TYR 396 HD2 -0.03 -0.03 -0.11 -0.04 7.15 6.95 2nrvA1 TYR 396 HE2 -0.06 0.01 -0.13 -0.04 6.85 6.63 2nrvA1 LYS 397 H 0.04 0.26 0.16 -0.55 8.42 8.32 2nrvA1 LYS 397 HA 0.03 0.37 1.14 -0.75 4.32 5.11 2nrvA1 LYS 397 HB2 -0.15 -0.01 0.06 -0.04 1.87 1.73 2nrvA1 LYS 397 HB3 -0.28 0.01 -0.05 -0.04 1.79 1.43 2nrvA1 LYS 397 HG2 -0.14 0.05 -0.18 -0.04 1.46 1.15 2nrvA1 LYS 397 HG3 -0.12 -0.06 -0.29 -0.04 1.46 0.94 2nrvA1 LYS 397 HD2 -0.25 0.01 -0.06 -0.04 1.69 1.35 2nrvA1 LYS 397 HD3 -0.64 -0.00 -0.09 -0.04 1.68 0.91 2nrvA1 LYS 397 HE2 -0.09 -0.01 -0.08 -0.04 2.99 2.77 2nrvA1 LYS 397 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 2nrvA1 ILE 398 H 0.12 0.65 0.27 -0.55 8.25 8.74 2nrvA1 ILE 398 HA 0.05 0.17 0.84 -0.75 4.18 4.48 2nrvA1 ILE 398 HB 0.08 -0.11 0.12 -0.04 1.89 1.94 2nrvA1 ILE 398 HG12 0.04 -0.00 -0.04 -0.04 1.49 1.44 2nrvA1 ILE 398 HG13 0.05 0.11 -0.30 -0.04 1.21 1.03 2nrvA1 ILE 398 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 2nrvA1 ILE 398 HD13 0.07 -0.00 -0.21 -0.04 0.88 0.69 2nrvA1 GLU 399 H 0.05 0.19 0.12 -0.55 8.60 8.43 2nrvA1 GLU 399 HA 0.16 0.13 0.59 -0.75 4.29 4.42 2nrvA1 GLU 399 HB2 0.04 -0.03 0.16 -0.04 2.09 2.23 2nrvA1 GLU 399 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 2nrvA1 GLU 399 HG2 0.04 0.05 -0.06 -0.04 2.34 2.33 2nrvA1 GLU 399 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.20 2nrvA1 GLN 400 H 0.15 0.58 0.16 -0.55 8.47 8.81 2nrvA1 GLN 400 HA 0.07 0.01 0.41 -0.75 4.36 4.10 2nrvA1 GLN 400 HB2 0.04 -0.02 -0.03 -0.04 2.15 2.10 2nrvA1 GLN 400 HB3 0.05 0.17 -0.00 -0.04 2.02 2.20 2nrvA1 GLN 400 HG2 0.13 0.06 -0.40 -0.04 2.40 2.14 2nrvA1 GLN 400 HG3 0.05 0.03 -0.32 -0.04 2.39 2.11 2nrvA1 GLN 400 HE21 0.00 -0.03 -0.10 -0.04 6.97 6.80 2nrvA1 GLN 400 HE22 0.04 -0.06 -0.12 -0.04 7.69 7.51 2nrvA1 ASP 401 H 0.05 0.14 0.07 -0.55 8.40 8.11 2nrvA1 ASP 401 HA -0.01 0.08 0.24 -0.75 4.63 4.19 2nrvA1 ASP 401 HB2 -0.07 -0.03 0.11 -0.04 2.71 2.68 2nrvA1 ASP 401 HB3 -0.33 -0.02 0.03 -0.04 2.70 2.34 2nrvA1 HIS 402 H 0.07 0.09 -0.10 -0.55 8.41 7.92 2nrvA1 HIS 402 HA -0.01 0.15 0.70 -0.75 4.63 4.72 2nrvA1 HIS 402 HB2 -0.06 -0.00 -0.02 -0.04 3.26 3.14 2nrvA1 HIS 402 HB3 -0.07 0.07 0.02 -0.04 3.20 3.18 2nrvA1 HIS 402 HD2 0.00 -0.03 -0.00 -0.04 6.97 6.90 2nrvA1 HIS 402 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 2nrvA1 PRO 403 HA -0.68 0.06 0.26 -0.51 4.44 3.56 2nrvA1 PRO 403 HB2 -0.16 -0.04 -0.05 -0.04 2.28 1.99 2nrvA1 PRO 403 HB3 -0.24 0.01 0.03 -0.04 2.02 1.78 2nrvA1 PRO 403 HG2 -0.06 0.04 0.06 -0.04 2.03 2.03 2nrvA1 PRO 403 HG3 -0.03 0.07 0.04 -0.04 2.03 2.07 2nrvA1 PRO 403 HD2 0.01 0.11 0.16 -0.04 3.68 3.91 2nrvA1 PRO 403 HD3 -0.04 0.16 0.18 -0.04 3.65 3.92 2nrvA1 ASP 404 H -0.15 0.18 -0.13 -0.55 8.40 7.75 2nrvA1 ASP 404 HA -0.13 0.11 0.41 -0.75 4.63 4.26 2nrvA1 ASP 404 HB2 -0.06 0.23 -0.06 -0.04 2.71 2.78 2nrvA1 ASP 404 HB3 -0.04 0.01 0.13 -0.04 2.70 2.76 2nrvA1 ASP 405 H -0.16 0.24 0.03 -0.55 8.40 7.96 2nrvA1 ASP 405 HA -0.01 0.10 0.26 -0.75 4.63 4.23 2nrvA1 ASP 405 HB2 -0.11 -0.01 0.09 -0.04 2.71 2.64 2nrvA1 ASP 405 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 2nrvA1 TYR 406 H -0.12 0.08 -0.19 -0.55 8.29 7.51 2nrvA1 TYR 406 HA -0.02 0.11 0.40 -0.75 4.56 4.29 2nrvA1 TYR 406 HB2 -0.02 -0.00 0.04 -0.04 3.06 3.04 2nrvA1 TYR 406 HB3 -0.02 0.10 -0.01 -0.04 2.98 3.01 2nrvA1 TYR 406 HD2 -0.02 0.03 -0.16 -0.04 7.15 6.96 2nrvA1 TYR 406 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.71 2nrvA1 GLU 407 H 0.06 0.05 -0.19 -0.55 8.60 7.98 2nrvA1 GLU 407 HA 0.05 0.10 0.47 -0.75 4.29 4.16 2nrvA1 GLU 407 HB2 0.03 -0.01 0.07 -0.04 2.09 2.13 2nrvA1 GLU 407 HB3 0.01 0.08 0.05 -0.04 1.99 2.10 2nrvA1 GLU 407 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 2nrvA1 GLU 407 HG3 0.02 -0.01 -0.21 -0.04 2.34 2.10 2nrvA1 SER 408 H 0.03 0.43 -0.24 -0.55 8.46 8.13 2nrvA1 SER 408 HA 0.02 0.06 0.36 -0.75 4.49 4.18 2nrvA1 SER 408 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 2nrvA1 SER 408 HB3 0.04 0.01 -0.07 -0.04 3.93 3.87 2nrvA1 ILE 409 H 0.05 0.55 -0.12 -0.55 8.25 8.18 2nrvA1 ILE 409 HA 0.01 0.02 0.32 -0.75 4.18 3.77 2nrvA1 ILE 409 HB 0.04 0.06 0.11 -0.04 1.89 2.06 2nrvA1 ILE 409 HG12 0.05 0.03 0.05 -0.04 1.49 1.58 2nrvA1 ILE 409 HG13 0.05 -0.10 -0.02 -0.04 1.21 1.10 2nrvA1 ILE 409 HG23 -0.01 0.03 -0.20 -0.04 0.93 0.71 2nrvA1 ILE 409 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 2nrvA1 ARG 410 H 0.03 0.46 -0.25 -0.55 8.46 8.15 2nrvA1 ARG 410 HA -0.00 0.04 0.33 -0.75 4.34 3.96 2nrvA1 ARG 410 HB2 0.02 0.07 0.18 -0.04 1.90 2.13 2nrvA1 ARG 410 HB3 0.01 0.00 -0.01 -0.04 1.80 1.75 2nrvA1 ARG 410 HG2 -0.00 0.03 0.05 -0.04 1.67 1.71 2nrvA1 ARG 410 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 2nrvA1 ARG 410 HD2 0.04 -0.08 -0.15 -0.04 3.22 2.98 2nrvA1 ARG 410 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2nrvA1 THR 411 H 0.00 0.57 -0.20 -0.55 8.28 8.09 2nrvA1 THR 411 HA -0.02 0.02 0.30 -0.75 4.39 3.94 2nrvA1 THR 411 HB 0.00 0.05 0.14 -0.04 4.32 4.47 2nrvA1 THR 411 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 2nrvA1 VAL 412 H -0.06 0.60 -0.15 -0.55 8.24 8.09 2nrvA1 VAL 412 HA -0.36 -0.00 0.36 -0.75 4.13 3.38 2nrvA1 VAL 412 HB -0.09 0.06 0.08 -0.04 2.12 2.13 2nrvA1 VAL 412 HG13 -0.37 -0.01 -0.20 -0.04 0.97 0.35 2nrvA1 VAL 412 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.86 2nrvA1 VAL 413 H -0.06 0.60 -0.19 -0.55 8.24 8.04 2nrvA1 VAL 413 HA 0.01 -0.01 0.34 -0.75 4.13 3.72 2nrvA1 VAL 413 HB 0.02 0.09 0.13 -0.04 2.12 2.31 2nrvA1 VAL 413 HG13 0.14 0.03 -0.20 -0.04 0.97 0.90 2nrvA1 VAL 413 HG23 0.07 -0.01 -0.01 -0.04 0.95 0.97 2nrvA1 LYS 414 H -0.03 0.56 -0.15 -0.55 8.42 8.24 2nrvA1 LYS 414 HA 0.02 0.07 0.24 -0.75 4.32 3.90 2nrvA1 LYS 414 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 2nrvA1 LYS 414 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 2nrvA1 LYS 414 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 2nrvA1 LYS 414 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2nrvA1 LYS 414 HD2 0.00 -0.09 -0.03 -0.04 1.69 1.54 2nrvA1 LYS 414 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.51 2nrvA1 LYS 414 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 2nrvA1 LYS 414 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 2nrvA1 ARG 415 H -0.11 0.61 -0.08 -0.55 8.46 8.33 2nrvA1 ARG 415 HA -0.02 0.02 0.43 -0.75 4.34 4.01 2nrvA1 ARG 415 HB2 -0.26 0.05 0.15 -0.04 1.90 1.80 2nrvA1 ARG 415 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 2nrvA1 ARG 415 HG2 0.00 -0.04 0.03 -0.04 1.67 1.63 2nrvA1 ARG 415 HG3 -0.04 0.15 0.06 -0.04 1.67 1.80 2nrvA1 ARG 415 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 2nrvA1 ARG 415 HD3 0.10 -0.01 0.01 -0.04 3.22 3.28 2nrvA1 ARG 416 H -0.38 0.62 -0.10 -0.55 8.46 8.05 2nrvA1 ARG 416 HA -0.08 0.02 0.24 -0.75 4.34 3.76 2nrvA1 ARG 416 HB2 -0.71 -0.05 0.05 -0.04 1.90 1.15 2nrvA1 ARG 416 HB3 -0.92 0.06 0.11 -0.04 1.80 1.02 2nrvA1 ARG 416 HG2 -1.24 0.06 -0.29 -0.04 1.67 0.16 2nrvA1 ARG 416 HG3 -0.53 -0.04 -0.04 -0.04 1.67 1.02 2nrvA1 ARG 416 HD2 -0.22 -0.03 -0.08 -0.04 3.22 2.85 2nrvA1 ARG 416 HD3 -0.58 -0.04 -0.10 -0.04 3.22 2.45 2nrvA1 TYR 417 H -0.19 0.60 -0.02 -0.55 8.29 8.13 2nrvA1 TYR 417 HA 0.07 0.29 0.45 -0.75 4.56 4.62 2nrvA1 TYR 417 HB2 -0.00 0.09 0.03 -0.04 3.06 3.13 2nrvA1 TYR 417 HB3 0.02 -0.03 0.06 -0.04 2.98 2.99 2nrvA1 TYR 417 HD2 0.01 0.16 -0.16 -0.04 7.15 7.12 2nrvA1 TYR 417 HE2 -0.00 0.00 -0.09 -0.04 6.85 6.72 2nrvA1 SER 418 H 0.04 0.30 -0.49 -0.55 8.46 7.77 2nrvA1 SER 418 HA 0.06 0.10 0.75 -0.75 4.49 4.65 2nrvA1 SER 418 HB2 0.03 -0.12 0.11 -0.04 3.95 3.93 2nrvA1 SER 418 HB3 0.03 0.17 0.14 -0.04 3.93 4.23 2nrvA1 LYS 419 H 0.09 0.28 -0.23 -0.55 8.42 8.01 2nrvA1 LYS 419 HA 0.01 0.09 0.84 -0.75 4.32 4.51 2nrvA1 LYS 419 HB2 0.05 -0.04 -0.01 -0.04 1.87 1.83 2nrvA1 LYS 419 HB3 0.17 0.12 0.17 -0.04 1.79 2.21 2nrvA1 LYS 419 HG2 -0.25 -0.00 -0.15 -0.04 1.46 1.02 2nrvA1 LYS 419 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.35 2nrvA1 LYS 419 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.67 2nrvA1 LYS 419 HD3 0.10 0.03 -0.03 -0.04 1.68 1.74 2nrvA1 LYS 419 HE2 -0.23 -0.00 -0.04 -0.04 2.99 2.68 2nrvA1 LYS 419 HE3 -0.05 -0.04 -0.00 -0.04 2.99 2.86 2nrvA1 HIS 420 H 0.23 0.71 0.35 -0.55 8.41 9.16 2nrvA1 HIS 420 HA 0.07 0.11 0.77 -0.75 4.63 4.83 2nrvA1 HIS 420 HB2 0.04 -0.00 -0.06 -0.04 3.26 3.19 2nrvA1 HIS 420 HB3 0.11 0.02 -0.00 -0.04 3.20 3.28 2nrvA1 HIS 420 HD2 0.01 0.13 0.11 -0.04 6.97 7.17 2nrvA1 HIS 420 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 2nrvA1 PRO 421 HA 0.13 0.06 0.39 -0.51 4.44 4.50 2nrvA1 PRO 421 HB2 0.12 0.09 -0.10 -0.04 2.28 2.35 2nrvA1 PRO 421 HB3 0.09 -0.02 0.09 -0.04 2.02 2.14 2nrvA1 PRO 421 HG2 0.12 -0.02 0.04 -0.04 2.03 2.13 2nrvA1 PRO 421 HG3 0.08 0.02 0.07 -0.04 2.03 2.16 2nrvA1 PRO 421 HD2 0.21 0.06 0.17 -0.04 3.68 4.07 2nrvA1 PRO 421 HD3 0.09 0.17 0.20 -0.04 3.65 4.07 2nrvA1 LEU 422 H 0.05 0.06 0.14 -0.55 8.37 8.08 2nrvA1 LEU 422 HA -0.24 0.09 0.49 -0.75 4.35 3.94 2nrvA1 LEU 422 HB2 -0.05 -0.05 0.06 -0.04 1.64 1.56 2nrvA1 LEU 422 HB3 -0.18 0.10 0.00 -0.04 1.64 1.52 2nrvA1 LEU 422 HG -0.03 0.03 0.05 -0.04 1.64 1.64 2nrvA1 LEU 422 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2nrvA1 LEU 422 HD23 -0.42 -0.00 -0.08 -0.04 0.89 0.35 2nrvA1 PRO 423 HA 0.07 0.07 0.54 -0.51 4.44 4.61 2nrvA1 PRO 423 HB2 0.04 0.04 0.05 -0.04 2.28 2.38 2nrvA1 PRO 423 HB3 0.09 -0.00 -0.07 -0.04 2.02 1.99 2nrvA1 PRO 423 HG2 -0.05 -0.03 -0.43 -0.04 2.03 1.47 2nrvA1 PRO 423 HG3 0.04 -0.01 -0.06 -0.04 2.03 1.96 2nrvA1 PRO 423 HD2 -0.40 0.06 0.08 -0.04 3.68 3.38 2nrvA1 PRO 423 HD3 -0.13 0.18 0.08 -0.04 3.65 3.75 2nrvA1 ASN 424 H 0.06 0.28 0.28 -0.55 8.53 8.61 2nrvA1 ASN 424 HA 0.02 0.11 0.65 -0.75 4.76 4.79 2nrvA1 ASN 424 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 2nrvA1 ASN 424 HB3 0.01 0.04 0.00 -0.04 2.79 2.80 2nrvA1 ASN 424 HD21 0.09 -0.02 0.05 -0.04 7.03 7.11 2nrvA1 ASN 424 HD22 0.06 0.03 0.05 -0.04 7.74 7.84 2nrvA1 LEU 425 H 0.01 0.30 0.07 -0.55 8.37 8.21 2nrvA1 LEU 425 HA -0.00 0.27 0.63 -0.75 4.35 4.49 2nrvA1 LEU 425 HB2 -0.05 0.09 -0.18 -0.04 1.64 1.45 2nrvA1 LEU 425 HB3 -0.04 -0.10 -0.02 -0.04 1.64 1.43 2nrvA1 LEU 425 HG 0.02 -0.02 -0.39 -0.04 1.64 1.21 2nrvA1 LEU 425 HD13 -0.02 0.04 -0.15 -0.04 0.93 0.76 2nrvA1 LEU 425 HD23 -0.10 -0.03 -0.14 -0.04 0.89 0.58 2nrvA1 LEU 426 H 0.01 0.70 0.24 -0.55 8.37 8.78 2nrvA1 LEU 426 HA 0.08 0.23 1.07 -0.75 4.35 4.98 2nrvA1 LEU 426 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 2nrvA1 LEU 426 HB3 -0.00 -0.01 0.14 -0.04 1.64 1.73 2nrvA1 LEU 426 HG 0.03 -0.05 -0.38 -0.04 1.64 1.20 2nrvA1 LEU 426 HD13 0.16 0.04 -0.11 -0.04 0.93 0.98 2nrvA1 LEU 426 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.76 2nrvA1 PHE 427 H 0.20 0.84 0.42 -0.55 8.34 9.25 2nrvA1 PHE 427 HA -0.00 0.32 1.02 -0.75 4.62 5.20 2nrvA1 PHE 427 HB2 -0.04 -0.02 -0.05 -0.04 3.15 3.00 2nrvA1 PHE 427 HB3 0.00 0.01 0.10 -0.04 3.06 3.13 2nrvA1 PHE 427 HD2 -0.02 -0.07 -0.19 -0.04 7.28 6.96 2nrvA1 PHE 427 HE2 -0.03 -0.03 -0.19 -0.04 7.38 7.08 2nrvA1 PHE 427 HZ -0.05 -0.07 -0.04 -0.04 7.32 7.12 2nrvA1 VAL 428 H -0.63 0.67 0.40 -0.55 8.24 8.13 2nrvA1 VAL 428 HA -0.27 0.17 0.99 -0.75 4.13 4.26 2nrvA1 VAL 428 HB -0.14 -0.03 -0.10 -0.04 2.12 1.81 2nrvA1 VAL 428 HG13 -0.07 0.02 -0.25 -0.04 0.97 0.63 2nrvA1 VAL 428 HG23 -0.18 0.02 -0.21 -0.04 0.95 0.54 2nrvA1 ASP 429 H -0.16 0.48 0.21 -0.55 8.40 8.38 2nrvA1 ASP 429 HA -0.17 0.04 0.74 -0.75 4.63 4.48 2nrvA1 ASP 429 HB2 0.30 0.02 0.13 -0.04 2.71 3.12 2nrvA1 ASP 429 HB3 0.13 0.07 0.39 -0.04 2.70 3.26 2nrvA1 GLY 430 H -0.15 0.46 0.29 -0.55 8.43 8.48 2nrvA1 GLY 430 HA2 0.02 -0.06 0.26 -0.51 4.01 3.72 2nrvA1 GLY 430 HA3 0.01 0.05 0.72 -0.51 4.01 4.28 2nrvA1 GLY 431 H 0.03 0.06 0.14 -0.55 8.43 8.11 2nrvA1 GLY 431 HA2 -0.01 0.22 0.07 -0.51 4.01 3.78 2nrvA1 GLY 431 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 2nrvA1 ILE 432 H -0.02 0.22 0.07 -0.55 8.25 7.97 2nrvA1 ILE 432 HA -0.06 0.08 0.27 -0.75 4.18 3.71 2nrvA1 ILE 432 HB -0.03 -0.02 0.06 -0.04 1.89 1.86 2nrvA1 ILE 432 HG12 -0.04 0.00 -0.20 -0.04 1.49 1.21 2nrvA1 ILE 432 HG13 -0.02 -0.06 -0.04 -0.04 1.21 1.04 2nrvA1 ILE 432 HG23 -0.06 0.03 -0.19 -0.04 0.93 0.66 2nrvA1 ILE 432 HD13 -0.02 0.04 -0.16 -0.04 0.88 0.71 2nrvA1 GLY 433 H -0.05 0.06 -0.22 -0.55 8.43 7.68 2nrvA1 GLY 433 HA2 -0.31 0.14 0.34 -0.51 4.01 3.67 2nrvA1 GLY 433 HA3 -0.34 0.05 0.23 -0.51 4.01 3.44 2nrvA1 GLN 434 H -0.09 0.11 -0.30 -0.55 8.47 7.65 2nrvA1 GLN 434 HA -0.15 0.06 0.33 -0.75 4.36 3.84 2nrvA1 GLN 434 HB2 -0.03 0.07 -0.21 -0.04 2.15 1.94 2nrvA1 GLN 434 HB3 -0.02 0.08 -0.18 -0.04 2.02 1.85 2nrvA1 GLN 434 HG2 0.09 0.15 -0.03 -0.04 2.40 2.56 2nrvA1 GLN 434 HG3 0.29 -0.03 -0.12 -0.04 2.39 2.49 2nrvA1 GLN 434 HE21 0.12 -0.01 0.06 -0.04 6.97 7.10 2nrvA1 GLN 434 HE22 0.11 0.12 0.05 -0.04 7.69 7.93 2nrvA1 VAL 435 H -0.10 0.48 -0.22 -0.55 8.24 7.85 2nrvA1 VAL 435 HA -0.09 0.09 0.35 -0.75 4.13 3.73 2nrvA1 VAL 435 HB -0.08 -0.03 -0.02 -0.04 2.12 1.94 2nrvA1 VAL 435 HG13 -0.06 -0.00 -0.23 -0.04 0.97 0.64 2nrvA1 VAL 435 HG23 -0.08 0.04 -0.22 -0.04 0.95 0.65 2nrvA1 ASN 436 H -0.14 0.65 -0.14 -0.55 8.53 8.35 2nrvA1 ASN 436 HA -0.10 0.04 0.43 -0.75 4.76 4.37 2nrvA1 ASN 436 HB2 -0.18 0.06 0.11 -0.04 2.88 2.83 2nrvA1 ASN 436 HB3 -0.12 -0.00 -0.01 -0.04 2.79 2.62 2nrvA1 ASN 436 HD21 -0.08 -0.03 -0.03 -0.04 7.03 6.85 2nrvA1 ASN 436 HD22 -0.10 -0.02 -0.08 -0.04 7.74 7.50 2nrvA1 ALA 437 H -0.22 0.40 -0.34 -0.55 8.40 7.70 2nrvA1 ALA 437 HA -0.10 0.02 0.44 -0.75 4.34 3.94 2nrvA1 ALA 437 HB3 -0.15 0.04 0.11 -0.04 1.41 1.37 2nrvA1 ALA 438 H -0.08 0.44 -0.23 -0.55 8.40 7.99 2nrvA1 ALA 438 HA -0.01 0.05 0.38 -0.75 4.34 4.00 2nrvA1 ALA 438 HB3 -0.03 0.03 0.01 -0.04 1.41 1.39 2nrvA1 ILE 439 H -0.06 0.44 -0.14 -0.55 8.25 7.93 2nrvA1 ILE 439 HA -0.05 0.08 0.42 -0.75 4.18 3.88 2nrvA1 ILE 439 HB -0.07 0.03 0.16 -0.04 1.89 1.96 2nrvA1 ILE 439 HG12 -0.06 0.05 0.07 -0.04 1.49 1.51 2nrvA1 ILE 439 HG13 -0.06 0.13 0.07 -0.04 1.21 1.30 2nrvA1 ILE 439 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.74 2nrvA1 ILE 439 HD13 -0.11 -0.04 -0.02 -0.04 0.88 0.68 2nrvA1 GLU 440 H -0.05 0.51 -0.20 -0.55 8.60 8.31 2nrvA1 GLU 440 HA -0.03 0.06 0.41 -0.75 4.29 3.97 2nrvA1 GLU 440 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 2nrvA1 GLU 440 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.98 2nrvA1 GLU 440 HG2 -0.06 0.17 0.24 -0.04 2.34 2.65 2nrvA1 GLU 440 HG3 -0.03 0.06 0.03 -0.04 2.34 2.36 2nrvA1 ALA 441 H -0.02 0.44 -0.20 -0.55 8.40 8.08 2nrvA1 ALA 441 HA -0.00 0.01 0.44 -0.75 4.34 4.03 2nrvA1 ALA 441 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2nrvA1 LEU 442 H -0.01 0.52 -0.21 -0.55 8.37 8.13 2nrvA1 LEU 442 HA 0.02 0.05 0.34 -0.75 4.35 4.00 2nrvA1 LEU 442 HB2 -0.03 0.08 0.13 -0.04 1.64 1.79 2nrvA1 LEU 442 HB3 -0.03 0.08 -0.24 -0.04 1.64 1.40 2nrvA1 LEU 442 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 2nrvA1 LEU 442 HD13 -0.09 -0.06 -0.12 -0.04 0.93 0.62 2nrvA1 LEU 442 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 2nrvA1 LYS 443 H -0.02 0.48 -0.16 -0.55 8.42 8.16 2nrvA1 LYS 443 HA -0.01 0.07 0.45 -0.75 4.32 4.08 2nrvA1 LYS 443 HB2 -0.02 0.15 0.18 -0.04 1.87 2.14 2nrvA1 LYS 443 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.69 2nrvA1 LYS 443 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.41 2nrvA1 LYS 443 HG3 -0.03 0.25 0.14 -0.04 1.46 1.77 2nrvA1 LYS 443 HD2 -0.04 -0.06 -0.07 -0.04 1.69 1.48 2nrvA1 LYS 443 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.57 2nrvA1 LYS 443 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2nrvA1 LYS 443 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.88 2nrvA1 GLU 444 H -0.00 0.35 -0.41 -0.55 8.60 7.99 2nrvA1 GLU 444 HA -0.00 -0.04 0.34 -0.75 4.29 3.84 2nrvA1 GLU 444 HB2 -0.00 0.06 0.16 -0.04 2.09 2.26 2nrvA1 GLU 444 HB3 0.00 0.20 0.11 -0.04 1.99 2.27 2nrvA1 GLU 444 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2nrvA1 GLU 444 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 2nrvA1 ILE 445 H 0.01 0.34 -0.42 -0.55 8.25 7.63 2nrvA1 ILE 445 HA 0.01 0.17 0.95 -0.75 4.18 4.56 2nrvA1 ILE 445 HB 0.03 0.00 0.15 -0.04 1.89 2.03 2nrvA1 ILE 445 HG12 0.04 0.11 0.00 -0.04 1.49 1.60 2nrvA1 ILE 445 HG13 0.03 0.06 -0.09 -0.04 1.21 1.17 2nrvA1 ILE 445 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2nrvA1 ILE 445 HD13 0.09 0.02 -0.20 -0.04 0.88 0.74 2nrvA1 GLY 446 H 0.00 0.37 -0.26 -0.55 8.43 8.00 2nrvA1 GLY 446 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 2nrvA1 GLY 446 HA3 0.01 0.01 0.28 -0.51 4.01 3.79 2nrvA1 LYS 447 H -0.00 0.67 -0.02 -0.55 8.42 8.52 2nrvA1 LYS 447 HA -0.01 0.15 0.67 -0.75 4.32 4.38 2nrvA1 LYS 447 HB2 -0.01 -0.06 -0.06 -0.04 1.87 1.70 2nrvA1 LYS 447 HB3 -0.03 -0.07 -0.05 -0.04 1.79 1.59 2nrvA1 LYS 447 HG2 0.02 0.15 -0.40 -0.04 1.46 1.20 2nrvA1 LYS 447 HG3 0.05 0.01 -0.13 -0.04 1.46 1.35 2nrvA1 LYS 447 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.57 2nrvA1 LYS 447 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2nrvA1 LYS 447 HE2 0.08 0.35 0.04 -0.04 2.99 3.42 2nrvA1 LYS 447 HE3 0.05 -0.10 -0.01 -0.04 2.99 2.89 2nrvA1 ASP 448 H -0.03 0.25 0.11 -0.55 8.40 8.18 2nrvA1 ASP 448 HA -0.04 0.09 0.70 -0.75 4.63 4.63 2nrvA1 ASP 448 HB2 -0.02 0.07 -0.25 -0.04 2.71 2.47 2nrvA1 ASP 448 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 2nrvA1 CYS 449 H -0.06 0.28 0.13 -0.55 8.50 8.30 2nrvA1 CYS 449 HA -0.02 0.13 0.33 -0.75 4.58 4.26 2nrvA1 CYS 449 HB2 -0.05 0.14 0.12 -0.04 2.97 3.14 2nrvA1 CYS 449 HB3 -0.09 0.00 -0.14 -0.04 2.97 2.70 2nrvA1 PRO 450 HA 0.10 0.01 0.53 -0.51 4.44 4.56 2nrvA1 PRO 450 HB2 0.08 -0.05 0.04 -0.04 2.28 2.31 2nrvA1 PRO 450 HB3 0.21 0.05 0.12 -0.04 2.02 2.36 2nrvA1 PRO 450 HG2 0.02 0.29 0.25 -0.04 2.03 2.54 2nrvA1 PRO 450 HG3 0.05 -0.00 0.14 -0.04 2.03 2.18 2nrvA1 PRO 450 HD2 -0.00 0.26 0.19 -0.04 3.68 4.09 2nrvA1 PRO 450 HD3 0.01 0.10 0.18 -0.04 3.65 3.90 2nrvA1 VAL 451 H 0.13 0.16 0.26 -0.55 8.24 8.24 2nrvA1 VAL 451 HA 0.04 0.31 1.00 -0.75 4.13 4.73 2nrvA1 VAL 451 HB -0.01 -0.11 0.14 -0.04 2.12 2.09 2nrvA1 VAL 451 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 2nrvA1 VAL 451 HG23 -0.03 0.05 -0.18 -0.04 0.95 0.76 2nrvA1 VAL 452 H 0.06 0.77 0.43 -0.55 8.24 8.95 2nrvA1 VAL 452 HA 0.20 0.25 1.10 -0.75 4.13 4.93 2nrvA1 VAL 452 HB -0.02 0.00 -0.07 -0.04 2.12 1.99 2nrvA1 VAL 452 HG13 0.12 0.00 -0.08 -0.04 0.97 0.97 2nrvA1 VAL 452 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 2nrvA1 GLY 453 H 0.03 0.63 0.46 -0.55 8.43 9.01 2nrvA1 GLY 453 HA2 -0.40 0.26 1.03 -0.51 4.01 4.39 2nrvA1 GLY 453 HA3 -0.14 0.13 0.51 -0.51 4.01 3.99 2nrvA1 LEU 454 H -0.09 0.26 0.34 -0.55 8.37 8.33 2nrvA1 LEU 454 HA 0.05 0.31 0.68 -0.75 4.35 4.64 2nrvA1 LEU 454 HB2 0.23 -0.06 0.11 -0.04 1.64 1.88 2nrvA1 LEU 454 HB3 0.10 0.03 -0.12 -0.04 1.64 1.60 2nrvA1 LEU 454 HG 0.25 0.01 -0.18 -0.04 1.64 1.68 2nrvA1 LEU 454 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.72 2nrvA1 LEU 454 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 2nrvA1 ALA 455 H 0.02 0.61 0.10 -0.55 8.40 8.58 2nrvA1 ALA 455 HA 0.02 -0.12 0.18 -0.75 4.34 3.67 2nrvA1 ALA 455 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2nrvA1 LYS 456 H 0.04 -0.00 0.14 -0.55 8.42 8.05 2nrvA1 LYS 456 HA 0.07 0.04 0.21 -0.75 4.32 3.89 2nrvA1 LYS 456 HB2 0.04 -0.06 0.21 -0.04 1.87 2.03 2nrvA1 LYS 456 HB3 0.05 0.09 0.07 -0.04 1.79 1.95 2nrvA1 LYS 456 HG2 0.06 0.09 0.04 -0.04 1.46 1.61 2nrvA1 LYS 456 HG3 0.05 -0.14 0.13 -0.04 1.46 1.45 2nrvA1 LYS 456 HD2 0.03 -0.06 0.08 -0.04 1.69 1.70 2nrvA1 LYS 456 HD3 0.03 0.06 0.04 -0.04 1.68 1.77 2nrvA1 LYS 456 HE2 0.04 -0.10 0.09 -0.04 2.99 2.98 2nrvA1 LYS 456 HE3 0.02 0.00 0.06 -0.04 2.99 3.03 2nrvA1 LYS 457 H 0.10 0.11 0.08 -0.55 8.42 8.15 2nrvA1 LYS 457 HA 0.09 -0.00 0.34 -0.75 4.32 3.99 2nrvA1 LYS 457 HB2 0.06 0.05 -0.19 -0.04 1.87 1.75 2nrvA1 LYS 457 HB3 0.06 0.02 0.13 -0.04 1.79 1.96 2nrvA1 LYS 457 HG2 0.12 -0.04 0.03 -0.04 1.46 1.53 2nrvA1 LYS 457 HG3 0.07 0.03 0.01 -0.04 1.46 1.53 2nrvA1 LYS 457 HD2 0.09 -0.03 0.12 -0.04 1.69 1.83 2nrvA1 LYS 457 HD3 0.13 0.02 0.03 -0.04 1.68 1.82 2nrvA1 LYS 457 HE2 0.05 0.01 0.07 -0.04 2.99 3.08 2nrvA1 LYS 457 HE3 0.06 -0.01 0.05 -0.04 2.99 3.05 2nrvA1 GLU 458 H 0.05 0.24 -0.89 -0.55 8.60 7.46 2nrvA1 GLU 458 HA 0.05 0.18 0.71 -0.75 4.29 4.47 2nrvA1 GLU 458 HB2 0.05 -0.11 0.05 -0.04 2.09 2.04 2nrvA1 GLU 458 HB3 0.06 0.01 0.03 -0.04 1.99 2.05 2nrvA1 GLU 458 HG2 0.04 0.04 -0.12 -0.04 2.34 2.27 2nrvA1 GLU 458 HG3 0.04 0.04 -0.07 -0.04 2.34 2.32 2nrvA1 GLU 459 H 0.05 0.32 -0.11 -0.55 8.60 8.32 2nrvA1 GLU 459 HA 0.05 -0.02 0.11 -0.75 4.29 3.67 2nrvA1 GLU 459 HB2 0.05 0.01 0.16 -0.04 2.09 2.28 2nrvA1 GLU 459 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 2nrvA1 GLU 459 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 2nrvA1 GLU 459 HG3 0.05 0.06 0.09 -0.04 2.34 2.50 2nrvA1 THR 460 H 0.04 0.11 0.08 -0.55 8.28 7.96 2nrvA1 THR 460 HA 0.00 0.14 0.95 -0.75 4.39 4.73 2nrvA1 THR 460 HB 0.02 -0.18 0.17 -0.04 4.32 4.29 2nrvA1 THR 460 HG23 -0.20 0.02 -0.14 -0.04 1.22 0.85 2nrvA1 VAL 461 H -0.08 0.53 0.33 -0.55 8.24 8.47 2nrvA1 VAL 461 HA -0.00 0.21 0.69 -0.75 4.13 4.28 2nrvA1 VAL 461 HB -0.07 -0.01 0.14 -0.04 2.12 2.14 2nrvA1 VAL 461 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.86 2nrvA1 VAL 461 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.81 2nrvA1 VAL 462 H 0.02 0.68 0.33 -0.55 8.24 8.71 2nrvA1 VAL 462 HA -0.01 0.36 1.07 -0.75 4.13 4.79 2nrvA1 VAL 462 HB -0.02 -0.03 0.05 -0.04 2.12 2.09 2nrvA1 VAL 462 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 2nrvA1 VAL 462 HG23 -0.02 -0.04 -0.26 -0.04 0.95 0.59 2nrvA1 PHE 463 H 0.05 0.67 0.20 -0.55 8.34 8.71 2nrvA1 PHE 463 HA -0.05 0.16 0.83 -0.75 4.62 4.80 2nrvA1 PHE 463 HB2 -0.04 -0.00 -0.23 -0.04 3.15 2.83 2nrvA1 PHE 463 HB3 -0.05 0.02 -0.06 -0.04 3.06 2.93 2nrvA1 PHE 463 HD2 -0.04 0.10 0.07 -0.04 7.28 7.38 2nrvA1 PHE 463 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.31 2nrvA1 PHE 463 HZ -0.03 0.11 0.05 -0.04 7.32 7.41 2nrvA1 GLU 464 H -0.51 0.23 0.18 -0.55 8.60 7.95 2nrvA1 GLU 464 HA -0.36 0.04 0.38 -0.75 4.29 3.59 2nrvA1 GLU 464 HB2 -0.43 0.11 -0.18 -0.04 2.09 1.55 2nrvA1 GLU 464 HB3 -0.29 0.03 0.18 -0.04 1.99 1.86 2nrvA1 GLU 464 HG2 -0.61 -0.00 0.09 -0.04 2.34 1.78 2nrvA1 GLU 464 HG3 -2.19 -0.04 0.01 -0.04 2.34 0.08 2nrvA1 ASN 465 H -0.14 0.00 -0.14 -0.55 8.53 7.71 2nrvA1 ASN 465 HA -0.08 -0.09 0.23 -0.75 4.76 4.07 2nrvA1 ASN 465 HB2 -0.10 -0.05 -0.28 -0.04 2.88 2.41 2nrvA1 ASN 465 HB3 -0.07 0.19 0.08 -0.04 2.79 2.95 2nrvA1 ASN 465 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.94 2nrvA1 ASN 465 HD22 -0.05 0.06 0.03 -0.04 7.74 7.75 2nrvA1 ARG 466 H -0.06 0.14 -0.32 -0.55 8.46 7.67 2nrvA1 ARG 466 HA -0.03 0.13 0.92 -0.75 4.34 4.62 2nrvA1 ARG 466 HB2 -0.01 0.16 -0.06 -0.04 1.90 1.95 2nrvA1 ARG 466 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.78 2nrvA1 ARG 466 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2nrvA1 ARG 466 HG3 -0.05 0.19 -0.28 -0.04 1.67 1.49 2nrvA1 ARG 466 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.18 2nrvA1 ARG 466 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2nrvA1 GLU 467 H -0.04 0.16 0.18 -0.55 8.60 8.35 2nrvA1 GLU 467 HA -0.12 0.36 1.07 -0.75 4.29 4.85 2nrvA1 GLU 467 HB2 -0.14 -0.00 0.10 -0.04 2.09 2.01 2nrvA1 GLU 467 HB3 -0.37 0.04 0.01 -0.04 1.99 1.63 2nrvA1 GLU 467 HG2 -0.05 -0.03 -0.06 -0.04 2.34 2.16 2nrvA1 GLU 467 HG3 -0.02 -0.05 -0.08 -0.04 2.34 2.15 2nrvA1 ILE 468 H -0.19 0.78 0.25 -0.55 8.25 8.54 2nrvA1 ILE 468 HA -0.12 0.19 0.90 -0.75 4.18 4.40 2nrvA1 ILE 468 HB -0.09 -0.11 0.10 -0.04 1.89 1.74 2nrvA1 ILE 468 HG12 -0.01 0.08 -0.13 -0.04 1.49 1.39 2nrvA1 ILE 468 HG13 -0.02 -0.04 -0.40 -0.04 1.21 0.71 2nrvA1 ILE 468 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.69 2nrvA1 ILE 468 HD13 0.03 0.01 -0.13 -0.04 0.88 0.74 2nrvA1 HIS 469 H -0.00 0.25 0.07 -0.55 8.41 8.18 2nrvA1 HIS 469 HA -0.01 0.10 0.84 -0.75 4.63 4.81 2nrvA1 HIS 469 HB2 -0.00 0.01 0.16 -0.04 3.26 3.40 2nrvA1 HIS 469 HB3 0.00 0.06 0.03 -0.04 3.20 3.26 2nrvA1 HIS 469 HD2 0.00 0.05 -0.02 -0.04 6.97 6.97 2nrvA1 HIS 469 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 2nrvA1 LEU 470 H 0.01 0.18 0.23 -0.55 8.37 8.24 2nrvA1 LEU 470 HA -0.05 0.17 0.62 -0.75 4.35 4.35 2nrvA1 LEU 470 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.59 2nrvA1 LEU 470 HB3 -0.17 0.04 0.08 -0.04 1.64 1.55 2nrvA1 LEU 470 HG -0.16 0.01 -0.19 -0.04 1.64 1.26 2nrvA1 LEU 470 HD13 -0.35 -0.03 -0.05 -0.04 0.93 0.46 2nrvA1 LEU 470 HD23 -0.45 0.03 -0.06 -0.04 0.89 0.37 2nrvA1 PRO 471 HA 0.08 0.09 0.59 -0.51 4.44 4.69 2nrvA1 PRO 471 HB2 0.07 0.15 0.01 -0.04 2.28 2.46 2nrvA1 PRO 471 HB3 0.07 0.03 0.13 -0.04 2.02 2.22 2nrvA1 PRO 471 HG2 0.13 0.02 0.07 -0.04 2.03 2.22 2nrvA1 PRO 471 HG3 0.08 0.07 0.10 -0.04 2.03 2.23 2nrvA1 PRO 471 HD2 0.10 -0.01 0.22 -0.04 3.68 3.95 2nrvA1 PRO 471 HD3 0.03 0.18 0.24 -0.04 3.65 4.06 2nrvA1 HIS 472 H 0.21 0.10 0.18 -0.55 8.41 8.36 2nrvA1 HIS 472 HA 0.03 0.05 0.43 -0.75 4.63 4.39 2nrvA1 HIS 472 HB2 0.02 0.02 0.12 -0.04 3.26 3.38 2nrvA1 HIS 472 HB3 0.02 0.01 0.18 -0.04 3.20 3.37 2nrvA1 HIS 472 HD2 0.02 -0.02 0.01 -0.04 6.97 6.93 2nrvA1 HIS 472 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 2nrvA1 ASP 473 H -0.07 0.11 0.15 -0.55 8.40 8.04 2nrvA1 ASP 473 HA -0.14 -0.02 0.27 -0.75 4.63 3.99 2nrvA1 ASP 473 HB2 -1.01 0.09 -0.44 -0.04 2.71 1.30 2nrvA1 ASP 473 HB3 -0.28 0.00 0.11 -0.04 2.70 2.50 2nrvA1 HIS 474 H 0.04 0.46 -0.48 -0.55 8.41 7.88 2nrvA1 HIS 474 HA -0.06 0.14 0.52 -0.75 4.63 4.48 2nrvA1 HIS 474 HB2 -0.03 0.23 0.11 -0.04 3.26 3.53 2nrvA1 HIS 474 HB3 -0.04 -0.19 0.08 -0.04 3.20 3.01 2nrvA1 HIS 474 HD2 -0.02 0.06 0.07 -0.04 6.97 7.04 2nrvA1 HIS 474 HE1 -0.04 0.06 -0.00 -0.04 7.75 7.72 2nrvA1 PRO 475 HA -0.07 0.09 0.35 -0.51 4.44 4.31 2nrvA1 PRO 475 HB2 -0.10 0.02 -0.00 -0.04 2.28 2.16 2nrvA1 PRO 475 HB3 -0.09 0.01 0.09 -0.04 2.02 1.99 2nrvA1 PRO 475 HG2 -0.23 0.06 0.09 -0.04 2.03 1.90 2nrvA1 PRO 475 HG3 -0.16 0.10 0.11 -0.04 2.03 2.04 2nrvA1 PRO 475 HD2 -1.09 0.08 0.22 -0.04 3.68 2.84 2nrvA1 PRO 475 HD3 -0.37 0.25 0.29 -0.04 3.65 3.78 2nrvA1 VAL 476 H 0.44 0.15 -0.24 -0.55 8.24 8.05 2nrvA1 VAL 476 HA -0.01 0.13 0.43 -0.75 4.13 3.92 2nrvA1 VAL 476 HB 0.06 -0.00 0.01 -0.04 2.12 2.14 2nrvA1 VAL 476 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.76 2nrvA1 VAL 476 HG23 0.08 0.04 -0.16 -0.04 0.95 0.87 2nrvA1 LEU 477 H 0.13 0.12 -0.23 -0.55 8.37 7.84 2nrvA1 LEU 477 HA -0.02 0.04 0.41 -0.75 4.35 4.03 2nrvA1 LEU 477 HB2 0.02 -0.01 0.07 -0.04 1.64 1.67 2nrvA1 LEU 477 HB3 0.03 0.11 0.07 -0.04 1.64 1.81 2nrvA1 LEU 477 HG 0.02 -0.04 -0.09 -0.04 1.64 1.48 2nrvA1 LEU 477 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 2nrvA1 LEU 477 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 2nrvA1 ARG 478 H -0.00 0.47 -0.23 -0.55 8.46 8.14 2nrvA1 ARG 478 HA -0.03 0.02 0.31 -0.75 4.34 3.88 2nrvA1 ARG 478 HB2 -0.05 0.07 0.06 -0.04 1.90 1.94 2nrvA1 ARG 478 HB3 -0.05 0.00 0.00 -0.04 1.80 1.72 2nrvA1 ARG 478 HG2 -0.03 0.16 -0.16 -0.04 1.67 1.60 2nrvA1 ARG 478 HG3 -0.06 0.08 -0.12 -0.04 1.67 1.53 2nrvA1 ARG 478 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.15 2nrvA1 ARG 478 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2nrvA1 LEU 479 H -0.07 0.47 -0.27 -0.55 8.37 7.96 2nrvA1 LEU 479 HA -0.15 0.02 0.44 -0.75 4.35 3.90 2nrvA1 LEU 479 HB2 -0.11 -0.00 0.10 -0.04 1.64 1.59 2nrvA1 LEU 479 HB3 -0.11 0.15 0.16 -0.04 1.64 1.80 2nrvA1 LEU 479 HG -0.15 0.02 -0.17 -0.04 1.64 1.30 2nrvA1 LEU 479 HD13 -0.23 -0.01 -0.31 -0.04 0.93 0.34 2nrvA1 LEU 479 HD23 -0.21 -0.02 -0.05 -0.04 0.89 0.56 2nrvA1 LEU 480 H -0.10 0.60 -0.09 -0.55 8.37 8.22 2nrvA1 LEU 480 HA -0.29 0.02 0.39 -0.75 4.35 3.72 2nrvA1 LEU 480 HB2 -0.05 0.07 0.09 -0.04 1.64 1.71 2nrvA1 LEU 480 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 2nrvA1 LEU 480 HG -0.09 0.10 0.02 -0.04 1.64 1.62 2nrvA1 LEU 480 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2nrvA1 LEU 480 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.71 2nrvA1 VAL 481 H -0.09 0.62 -0.22 -0.55 8.24 7.99 2nrvA1 VAL 481 HA -0.10 -0.03 0.45 -0.75 4.13 3.70 2nrvA1 VAL 481 HB -0.05 0.17 0.10 -0.04 2.12 2.30 2nrvA1 VAL 481 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.77 2nrvA1 VAL 481 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 2nrvA1 GLN 482 H -0.14 0.46 -0.22 -0.55 8.47 8.02 2nrvA1 GLN 482 HA -0.07 0.02 0.45 -0.75 4.36 4.01 2nrvA1 GLN 482 HB2 -0.19 0.18 0.16 -0.04 2.15 2.27 2nrvA1 GLN 482 HB3 -0.12 -0.02 -0.10 -0.04 2.02 1.73 2nrvA1 GLN 482 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.29 2nrvA1 GLN 482 HG3 -0.08 0.17 0.05 -0.04 2.39 2.49 2nrvA1 GLN 482 HE21 -0.11 -0.07 0.04 -0.04 6.97 6.78 2nrvA1 GLN 482 HE22 -0.12 -0.01 -0.06 -0.04 7.69 7.46 2nrvA1 ILE 483 H -0.34 0.43 -0.26 -0.55 8.25 7.54 2nrvA1 ILE 483 HA -0.21 0.05 0.39 -0.75 4.18 3.67 2nrvA1 ILE 483 HB -0.76 0.09 0.09 -0.04 1.89 1.28 2nrvA1 ILE 483 HG12 -0.99 -0.03 -0.11 -0.04 1.49 0.32 2nrvA1 ILE 483 HG13 -0.56 0.13 -0.03 -0.04 1.21 0.71 2nrvA1 ILE 483 HG23 -0.49 -0.02 -0.24 -0.04 0.93 0.14 2nrvA1 ILE 483 HD13 -0.38 -0.02 -0.15 -0.04 0.88 0.30 2nrvA1 ARG 484 H -0.49 0.72 -0.06 -0.55 8.46 8.07 2nrvA1 ARG 484 HA -0.22 -0.03 0.39 -0.75 4.34 3.73 2nrvA1 ARG 484 HB2 -0.11 0.02 0.08 -0.04 1.90 1.85 2nrvA1 ARG 484 HB3 -0.17 0.10 0.15 -0.04 1.80 1.84 2nrvA1 ARG 484 HG2 -0.83 -0.04 -0.09 -0.04 1.67 0.66 2nrvA1 ARG 484 HG3 0.04 -0.06 0.02 -0.04 1.67 1.62 2nrvA1 ARG 484 HD2 -0.06 0.06 -0.02 -0.04 3.22 3.16 2nrvA1 ARG 484 HD3 -0.08 0.00 -0.07 -0.04 3.22 3.03 2nrvA1 ASP 485 H -0.13 0.79 -0.16 -0.55 8.40 8.35 2nrvA1 ASP 485 HA -0.02 -0.03 0.37 -0.75 4.63 4.19 2nrvA1 ASP 485 HB2 -0.01 0.13 0.13 -0.04 2.71 2.92 2nrvA1 ASP 485 HB3 0.04 -0.04 -0.03 -0.04 2.70 2.63 2nrvA1 GLU 486 H 0.03 0.49 -0.32 -0.55 8.60 8.26 2nrvA1 GLU 486 HA 0.12 0.04 0.54 -0.75 4.29 4.23 2nrvA1 GLU 486 HB2 0.22 0.07 0.08 -0.04 2.09 2.42 2nrvA1 GLU 486 HB3 0.25 0.10 0.09 -0.04 1.99 2.39 2nrvA1 GLU 486 HG2 -0.19 0.01 -0.05 -0.04 2.34 2.06 2nrvA1 GLU 486 HG3 -0.02 -0.05 -0.19 -0.04 2.34 2.04 2nrvA1 THR 487 H 0.05 0.62 -0.08 -0.55 8.28 8.32 2nrvA1 THR 487 HA 0.15 0.02 0.40 -0.75 4.39 4.20 2nrvA1 THR 487 HB 0.14 0.09 0.06 -0.04 4.32 4.57 2nrvA1 THR 487 HG23 0.21 0.01 -0.34 -0.04 1.22 1.06 2nrvA1 HIS 488 H 0.13 0.58 -0.28 -0.55 8.41 8.30 2nrvA1 HIS 488 HA 0.07 -0.03 0.34 -0.75 4.63 4.26 2nrvA1 HIS 488 HB2 0.07 0.15 0.14 -0.04 3.26 3.59 2nrvA1 HIS 488 HB3 0.06 -0.04 -0.02 -0.04 3.20 3.15 2nrvA1 HIS 488 HD2 0.10 -0.07 -0.13 -0.04 6.97 6.82 2nrvA1 HIS 488 HE1 0.07 -0.07 -0.02 -0.04 7.75 7.70 2nrvA1 ARG 489 H 0.19 0.54 -0.14 -0.55 8.46 8.50 2nrvA1 ARG 489 HA 0.13 -0.01 0.41 -0.75 4.34 4.12 2nrvA1 ARG 489 HB2 0.13 0.14 0.17 -0.04 1.90 2.30 2nrvA1 ARG 489 HB3 0.17 0.06 0.14 -0.04 1.80 2.13 2nrvA1 ARG 489 HG2 0.12 -0.04 -0.01 -0.04 1.67 1.71 2nrvA1 ARG 489 HG3 0.10 -0.03 0.03 -0.04 1.67 1.73 2nrvA1 ARG 489 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.22 2nrvA1 ARG 489 HD3 0.09 0.00 -0.01 -0.04 3.22 3.26 2nrvA1 PHE 490 H 0.30 0.57 -0.26 -0.55 8.34 8.39 2nrvA1 PHE 490 HA 0.12 0.03 0.34 -0.75 4.62 4.36 2nrvA1 PHE 490 HB2 0.16 0.01 0.05 -0.04 3.15 3.33 2nrvA1 PHE 490 HB3 0.03 0.06 0.06 -0.04 3.06 3.17 2nrvA1 PHE 490 HD2 0.04 -0.03 -0.15 -0.04 7.28 7.10 2nrvA1 PHE 490 HE2 0.06 0.07 -0.04 -0.04 7.38 7.43 2nrvA1 PHE 490 HZ 0.10 0.01 -0.22 -0.04 7.32 7.17 2nrvA1 ALA 491 H 0.11 0.62 -0.08 -0.55 8.40 8.50 2nrvA1 ALA 491 HA -0.22 -0.01 0.40 -0.75 4.34 3.76 2nrvA1 ALA 491 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2nrvA1 VAL 492 H 0.05 0.72 -0.14 -0.55 8.24 8.31 2nrvA1 VAL 492 HA 0.02 -0.03 0.42 -0.75 4.13 3.79 2nrvA1 VAL 492 HB 0.06 0.14 0.12 -0.04 2.12 2.40 2nrvA1 VAL 492 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.89 2nrvA1 VAL 492 HG23 0.02 0.01 0.03 -0.04 0.95 0.96 2nrvA1 SER 493 H 0.04 0.44 -0.41 -0.55 8.46 7.99 2nrvA1 SER 493 HA 0.05 -0.04 0.47 -0.75 4.49 4.22 2nrvA1 SER 493 HB2 0.10 -0.11 0.12 -0.04 3.95 4.02 2nrvA1 SER 493 HB3 0.13 0.13 0.12 -0.04 3.93 4.27 2nrvA1 TYR 494 H 0.00 0.45 -0.41 -0.55 8.29 7.79 2nrvA1 TYR 494 HA -0.15 0.03 0.44 -0.75 4.56 4.13 2nrvA1 TYR 494 HB2 -0.25 0.07 0.14 -0.04 3.06 2.97 2nrvA1 TYR 494 HB3 -0.29 0.00 0.11 -0.04 2.98 2.76 2nrvA1 TYR 494 HD2 -0.50 0.01 -0.03 -0.04 7.15 6.59 2nrvA1 TYR 494 HE2 -0.10 -0.01 -0.04 -0.04 6.85 6.66 2nrvA1 HIS 495 H 0.05 0.32 -0.18 -0.55 8.41 8.05 2nrvA1 HIS 495 HA -0.18 0.24 0.98 -0.75 4.63 4.92 2nrvA1 HIS 495 HB2 0.01 0.08 0.10 -0.04 3.26 3.40 2nrvA1 HIS 495 HB3 -0.04 -0.11 0.21 -0.04 3.20 3.21 2nrvA1 HIS 495 HD2 0.04 0.00 -0.02 -0.04 6.97 6.96 2nrvA1 HIS 495 HE1 -0.11 0.02 -0.04 -0.04 7.75 7.57 2nrvA1 ARG 496 H 0.02 0.59 -0.47 -0.55 8.46 8.05 2nrvA1 ARG 496 HA 0.04 0.04 0.18 -0.75 4.34 3.85 2nrvA1 ARG 496 HB2 0.03 -0.05 0.02 -0.04 1.90 1.87 2nrvA1 ARG 496 HB3 0.04 0.03 0.12 -0.04 1.80 1.95 2nrvA1 ARG 496 HG2 0.03 0.51 0.20 -0.04 1.67 2.36 2nrvA1 ARG 496 HG3 0.02 -0.17 0.08 -0.04 1.67 1.56 2nrvA1 ARG 496 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 2nrvA1 ARG 496 HD3 0.05 0.04 0.03 -0.04 3.22 3.31 2nrvA1 LYS 497 H 0.00 0.21 -0.05 -0.55 8.42 8.04 2nrvA1 LYS 497 HA 0.01 0.09 0.40 -0.75 4.32 4.06 2nrvA1 LYS 497 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2nrvA1 LYS 497 HB3 -0.00 0.05 0.02 -0.04 1.79 1.81 2nrvA1 LYS 497 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 2nrvA1 LYS 497 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 2nrvA1 LYS 497 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 2nrvA1 LYS 497 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 2nrvA1 LYS 497 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2nrvA1 LYS 497 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2nrvA1 ARG 498 H -0.01 0.14 -0.20 -0.55 8.46 7.84 2nrvA1 ARG 498 HA -0.03 0.09 0.51 -0.75 4.34 4.16 2nrvA1 ARG 498 HB2 -0.08 0.04 0.13 -0.04 1.90 1.95 2nrvA1 ARG 498 HB3 -0.10 0.01 -0.02 -0.04 1.80 1.65 2nrvA1 ARG 498 HG2 -0.04 -0.02 0.00 -0.04 1.67 1.57 2nrvA1 ARG 498 HG3 -0.09 0.03 0.03 -0.04 1.67 1.60 2nrvA1 ARG 498 HD2 -0.09 0.00 0.00 -0.04 3.22 3.09 2nrvA1 ARG 498 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.14 2nrvA1 ARG 499 H -0.00 0.63 0.02 -0.55 8.46 8.56 2nrvA1 ARG 499 HA -0.01 0.00 0.49 -0.75 4.34 4.06 2nrvA1 ARG 499 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 2nrvA1 ARG 499 HB3 0.03 0.10 0.10 -0.04 1.80 1.98 2nrvA1 ARG 499 HG2 0.01 -0.04 -0.17 -0.04 1.67 1.43 2nrvA1 ARG 499 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 2nrvA1 ARG 499 HD2 0.03 0.01 -0.05 -0.04 3.22 3.16 2nrvA1 ARG 499 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2nrvA1 GLU 500 H 0.01 0.65 -0.12 -0.55 8.60 8.60 2nrvA1 GLU 500 HA 0.01 -0.05 0.52 -0.75 4.29 4.02 2nrvA1 GLU 500 HB2 0.02 0.16 0.20 -0.04 2.09 2.43 2nrvA1 GLU 500 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 2nrvA1 GLU 500 HG2 0.02 -0.14 0.08 -0.04 2.34 2.27 2nrvA1 GLU 500 HG3 0.02 0.06 0.07 -0.04 2.34 2.45 2nrvA1 LYS 501 H 0.01 0.44 -0.10 -0.55 8.42 8.20 2nrvA1 LYS 501 HA 0.02 0.10 0.49 -0.75 4.32 4.18 2nrvA1 LYS 501 HB2 -0.00 0.08 0.23 -0.04 1.87 2.14 2nrvA1 LYS 501 HB3 0.01 -0.10 0.04 -0.04 1.79 1.70 2nrvA1 LYS 501 HG2 0.03 0.01 0.13 -0.04 1.46 1.59 2nrvA1 LYS 501 HG3 0.01 0.17 0.20 -0.04 1.46 1.81 2nrvA1 LYS 501 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2nrvA1 LYS 501 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 2nrvA1 LYS 501 HE2 0.02 0.09 -0.05 -0.04 2.99 3.01 2nrvA1 LYS 501 HE3 0.01 0.00 0.04 -0.04 2.99 3.01 2nrvA1 GLU 502 H -0.01 0.53 -0.13 -0.55 8.60 8.45 2nrvA1 GLU 502 HA -0.00 0.01 0.42 -0.75 4.29 3.96 2nrvA1 GLU 502 HB2 -0.01 0.12 0.18 -0.04 2.09 2.34 2nrvA1 GLU 502 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.88 2nrvA1 GLU 502 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 2nrvA1 GLU 502 HG3 -0.02 0.10 0.08 -0.04 2.34 2.46 2nrvA1 SER 503 H 0.00 0.54 -0.16 -0.55 8.46 8.30 2nrvA1 SER 503 HA 0.00 0.03 0.46 -0.75 4.49 4.23 2nrvA1 SER 503 HB2 0.01 0.04 0.18 -0.04 3.95 4.14 2nrvA1 SER 503 HB3 0.00 -0.06 0.07 -0.04 3.93 3.91 2nrvA1 LEU 504 H 0.01 0.53 -0.24 -0.55 8.37 8.13 2nrvA1 LEU 504 HA -0.00 -0.01 0.34 -0.75 4.35 3.92 2nrvA1 LEU 504 HB2 0.02 -0.12 -0.04 -0.04 1.64 1.47 2nrvA1 LEU 504 HB3 0.03 0.19 0.12 -0.04 1.64 1.93 2nrvA1 LEU 504 HG 0.03 0.01 -0.32 -0.04 1.64 1.32 2nrvA1 LEU 504 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2nrvA1 LEU 504 HD23 0.09 0.00 -0.32 -0.04 0.89 0.62 2nrvA1 ARG 505 H 0.01 0.68 -0.09 -0.55 8.46 8.50 2nrvA1 ARG 505 HA 0.01 -0.01 0.32 -0.75 4.34 3.90 2nrvA1 ARG 505 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 2nrvA1 ARG 505 HB3 0.00 0.10 0.18 -0.04 1.80 2.04 2nrvA1 ARG 505 HG2 0.00 0.02 -0.26 -0.04 1.67 1.38 2nrvA1 ARG 505 HG3 0.01 -0.06 -0.03 -0.04 1.67 1.54 2nrvA1 ARG 505 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2nrvA1 ARG 505 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 2nrvA1 SER 506 H 0.00 0.50 -0.31 -0.55 8.46 8.10 2nrvA1 SER 506 HA -0.00 -0.02 0.28 -0.75 4.49 3.99 2nrvA1 SER 506 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2nrvA1 SER 506 HB3 -0.00 0.14 0.14 -0.04 3.93 4.17 2nrvA1 VAL 507 H -0.00 0.39 -0.26 -0.55 8.24 7.82 2nrvA1 VAL 507 HA -0.01 0.06 0.51 -0.75 4.13 3.94 2nrvA1 VAL 507 HB -0.01 0.08 0.15 -0.04 2.12 2.30 2nrvA1 VAL 507 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.73 2nrvA1 VAL 507 HG23 -0.01 0.02 0.04 -0.04 0.95 0.95 2nrvA1 LEU 508 H -0.00 0.62 -0.04 -0.55 8.37 8.40 2nrvA1 LEU 508 HA -0.01 0.02 0.30 -0.75 4.35 3.91 2nrvA1 LEU 508 HB2 0.01 0.09 0.07 -0.04 1.64 1.76 2nrvA1 LEU 508 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 2nrvA1 LEU 508 HG -0.00 0.16 -0.03 -0.04 1.64 1.73 2nrvA1 LEU 508 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 2nrvA1 LEU 508 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2nrvA1 ASP 509 H -0.00 0.42 -0.52 -0.55 8.40 7.75 2nrvA1 ASP 509 HA 0.00 -0.05 0.42 -0.75 4.63 4.24 2nrvA1 ASP 509 HB2 -0.00 0.27 0.04 -0.04 2.71 2.98 2nrvA1 ASP 509 HB3 -0.00 -0.09 0.02 -0.04 2.70 2.59 2nrvA1 ASN 510 H -0.00 0.56 -0.49 -0.55 8.53 8.05 2nrvA1 ASN 510 HA -0.00 0.10 0.74 -0.75 4.76 4.84 2nrvA1 ASN 510 HB2 -0.01 0.20 0.12 -0.04 2.88 3.15 2nrvA1 ASN 510 HB3 -0.00 -0.08 0.18 -0.04 2.79 2.84 2nrvA1 ASN 510 HD21 -0.00 -0.09 0.01 -0.04 7.03 6.91 2nrvA1 ASN 510 HD22 -0.00 0.04 0.10 -0.04 7.74 7.84 2nrvA1 VAL 511 H -0.00 0.40 -0.40 -0.55 8.24 7.68 2nrvA1 VAL 511 HA -0.01 0.17 0.70 -0.75 4.13 4.24 2nrvA1 VAL 511 HB -0.00 0.02 0.12 -0.04 2.12 2.22 2nrvA1 VAL 511 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 2nrvA1 VAL 511 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2nrvA1 PRO 512 HA -0.00 0.03 0.41 -0.51 4.44 4.36 2nrvA1 PRO 512 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.21 2nrvA1 PRO 512 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2nrvA1 PRO 512 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 2nrvA1 PRO 512 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2nrvA1 PRO 512 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 2nrvA1 PRO 512 HD3 -0.00 0.36 0.21 -0.04 3.65 4.17 2nrvA1 GLY 513 H -0.00 0.11 0.15 -0.55 8.43 8.15 2nrvA1 GLY 513 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.77 2nrvA1 GLY 513 HA3 -0.00 0.08 0.29 -0.51 4.01 3.88 2nrvA1 ILE 514 H 0.00 0.32 -0.29 -0.55 8.25 7.74 2nrvA1 ILE 514 HA 0.00 0.05 0.31 -0.75 4.18 3.79 2nrvA1 ILE 514 HB 0.00 0.04 -0.04 -0.04 1.89 1.86 2nrvA1 ILE 514 HG12 0.01 0.01 -0.22 -0.04 1.49 1.25 2nrvA1 ILE 514 HG13 0.01 -0.06 -0.06 -0.04 1.21 1.05 2nrvA1 ILE 514 HG23 0.00 0.09 0.05 -0.04 0.93 1.03 2nrvA1 ILE 514 HD13 0.01 0.02 -0.11 -0.04 0.88 0.76 2nrvA1 GLY 515 H 0.00 0.06 -0.09 -0.55 8.43 7.86 2nrvA1 GLY 515 HA2 0.00 0.05 0.34 -0.51 4.01 3.90 2nrvA1 GLY 515 HA3 0.00 0.15 0.65 -0.51 4.01 4.31 2nrvA1 PRO 516 HA 0.01 0.11 0.39 -0.51 4.44 4.43 2nrvA1 PRO 516 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 2nrvA1 PRO 516 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2nrvA1 PRO 516 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 2nrvA1 PRO 516 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 2nrvA1 PRO 516 HD2 0.00 0.13 0.23 -0.04 3.68 4.00 2nrvA1 PRO 516 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2nrvA1 ILE 517 H 0.00 0.14 -0.10 -0.55 8.25 7.75 2nrvA1 ILE 517 HA 0.01 0.10 0.44 -0.75 4.18 3.97 2nrvA1 ILE 517 HB 0.00 -0.01 0.11 -0.04 1.89 1.96 2nrvA1 ILE 517 HG12 0.00 -0.06 0.07 -0.04 1.49 1.46 2nrvA1 ILE 517 HG13 0.00 0.05 0.03 -0.04 1.21 1.26 2nrvA1 ILE 517 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 2nrvA1 ILE 517 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 2nrvA1 ARG 518 H 0.01 0.15 -0.13 -0.55 8.46 7.94 2nrvA1 ARG 518 HA 0.01 0.10 0.50 -0.75 4.34 4.20 2nrvA1 ARG 518 HB2 0.01 0.25 0.06 -0.04 1.90 2.17 2nrvA1 ARG 518 HB3 0.01 -0.03 0.01 -0.04 1.80 1.74 2nrvA1 ARG 518 HG2 0.00 0.09 0.13 -0.04 1.67 1.86 2nrvA1 ARG 518 HG3 0.00 -0.16 0.07 -0.04 1.67 1.54 2nrvA1 ARG 518 HD2 0.00 0.01 0.12 -0.04 3.22 3.31 2nrvA1 ARG 518 HD3 0.00 -0.01 0.09 -0.04 3.22 3.26 2nrvA1 LYS 519 H 0.01 0.44 -0.29 -0.55 8.42 8.03 2nrvA1 LYS 519 HA 0.03 0.05 0.40 -0.75 4.32 4.04 2nrvA1 LYS 519 HB2 0.01 0.15 -0.00 -0.04 1.87 1.99 2nrvA1 LYS 519 HB3 0.01 0.01 0.05 -0.04 1.79 1.83 2nrvA1 LYS 519 HG2 0.02 -0.05 -0.15 -0.04 1.46 1.23 2nrvA1 LYS 519 HG3 0.01 0.01 -0.07 -0.04 1.46 1.38 2nrvA1 LYS 519 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.52 2nrvA1 LYS 519 HD3 0.01 0.06 -0.15 -0.04 1.68 1.56 2nrvA1 LYS 519 HE2 0.00 0.13 -0.17 -0.04 2.99 2.91 2nrvA1 LYS 519 HE3 0.01 -0.05 -0.22 -0.04 2.99 2.68 2nrvA1 LYS 520 H 0.02 0.56 -0.17 -0.55 8.42 8.28 2nrvA1 LYS 520 HA 0.02 -0.01 0.37 -0.75 4.32 3.96 2nrvA1 LYS 520 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 2nrvA1 LYS 520 HB3 0.01 0.13 0.16 -0.04 1.79 2.05 2nrvA1 LYS 520 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.27 2nrvA1 LYS 520 HG3 0.01 -0.05 0.04 -0.04 1.46 1.43 2nrvA1 LYS 520 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2nrvA1 LYS 520 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2nrvA1 LYS 520 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2nrvA1 LYS 520 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2nrvA1 LYS 521 H 0.02 0.50 -0.20 -0.55 8.42 8.19 2nrvA1 LYS 521 HA 0.02 -0.01 0.40 -0.75 4.32 3.98 2nrvA1 LYS 521 HB2 0.01 0.06 0.17 -0.04 1.87 2.08 2nrvA1 LYS 521 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 2nrvA1 LYS 521 HG2 0.00 -0.08 0.06 -0.04 1.46 1.40 2nrvA1 LYS 521 HG3 0.01 0.16 0.06 -0.04 1.46 1.65 2nrvA1 LYS 521 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2nrvA1 LYS 521 HD3 -0.02 0.14 0.08 -0.04 1.68 1.84 2nrvA1 LYS 521 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2nrvA1 LYS 521 HE3 -0.00 -0.07 -0.05 -0.04 2.99 2.82 2nrvA1 LEU 522 H 0.06 0.56 -0.26 -0.55 8.37 8.19 2nrvA1 LEU 522 HA 0.21 0.01 0.33 -0.75 4.35 4.15 2nrvA1 LEU 522 HB2 0.10 0.14 0.11 -0.04 1.64 1.95 2nrvA1 LEU 522 HB3 0.20 -0.08 -0.07 -0.04 1.64 1.65 2nrvA1 LEU 522 HG 0.08 0.15 0.02 -0.04 1.64 1.84 2nrvA1 LEU 522 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 2nrvA1 LEU 522 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.04 2nrvA1 ILE 523 H 0.08 0.54 -0.15 -0.55 8.25 8.17 2nrvA1 ILE 523 HA 0.11 -0.04 0.40 -0.75 4.18 3.89 2nrvA1 ILE 523 HB 0.04 0.09 0.14 -0.04 1.89 2.12 2nrvA1 ILE 523 HG12 0.04 -0.06 -0.06 -0.04 1.49 1.37 2nrvA1 ILE 523 HG13 0.05 0.07 -0.03 -0.04 1.21 1.27 2nrvA1 ILE 523 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2nrvA1 ILE 523 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 2nrvA1 GLU 524 H 0.06 0.68 -0.09 -0.55 8.60 8.69 2nrvA1 GLU 524 HA 0.02 0.02 0.42 -0.75 4.29 3.99 2nrvA1 GLU 524 HB2 0.03 0.10 0.13 -0.04 2.09 2.30 2nrvA1 GLU 524 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 2nrvA1 GLU 524 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 2nrvA1 GLU 524 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 2nrvA1 HIS 525 H 0.10 0.51 -0.18 -0.55 8.41 8.29 2nrvA1 HIS 525 HA -0.14 0.02 0.41 -0.75 4.63 4.17 2nrvA1 HIS 525 HB2 -0.16 0.04 0.11 -0.04 3.26 3.21 2nrvA1 HIS 525 HB3 -0.29 0.02 0.13 -0.04 3.20 3.02 2nrvA1 HIS 525 HD2 -2.57 -0.01 -0.23 -0.04 6.97 4.12 2nrvA1 HIS 525 HE1 -0.17 -0.04 -0.03 -0.04 7.75 7.48 2nrvA1 PHE 526 H 0.20 0.55 -0.09 -0.55 8.34 8.45 2nrvA1 PHE 526 HA 0.00 0.13 0.61 -0.75 4.62 4.61 2nrvA1 PHE 526 HB2 0.06 0.19 0.07 -0.04 3.15 3.43 2nrvA1 PHE 526 HB3 0.04 -0.13 -0.04 -0.04 3.06 2.90 2nrvA1 PHE 526 HD2 0.08 0.05 -0.08 -0.04 7.28 7.29 2nrvA1 PHE 526 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.31 2nrvA1 PHE 526 HZ 0.04 -0.10 -0.16 -0.04 7.32 7.05 2nrvA1 GLY 527 H 0.13 0.59 0.02 -0.55 8.43 8.62 2nrvA1 GLY 527 HA2 0.05 0.08 0.40 -0.51 4.01 4.03 2nrvA1 GLY 527 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 2nrvA1 SER 528 H 0.12 0.44 -0.43 -0.55 8.46 8.05 2nrvA1 SER 528 HA 0.04 0.24 0.73 -0.75 4.49 4.74 2nrvA1 SER 528 HB2 0.03 -0.08 0.10 -0.04 3.95 3.95 2nrvA1 SER 528 HB3 0.04 0.13 -0.21 -0.04 3.93 3.84 2nrvA1 LEU 529 H 0.01 0.23 0.14 -0.55 8.37 8.21 2nrvA1 LEU 529 HA -0.04 0.11 0.47 -0.75 4.35 4.15 2nrvA1 LEU 529 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.69 2nrvA1 LEU 529 HB3 -0.02 0.07 -0.03 -0.04 1.64 1.62 2nrvA1 LEU 529 HG -0.01 -0.06 -0.03 -0.04 1.64 1.50 2nrvA1 LEU 529 HD13 -0.00 0.04 -0.08 -0.04 0.93 0.85 2nrvA1 LEU 529 HD23 -0.03 0.02 0.00 -0.04 0.89 0.85 2nrvA1 GLU 530 H 0.01 0.08 -0.09 -0.55 8.60 8.04 2nrvA1 GLU 530 HA -0.00 0.11 0.34 -0.75 4.29 3.99 2nrvA1 GLU 530 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2nrvA1 GLU 530 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2nrvA1 GLU 530 HG2 0.02 0.04 -0.26 -0.04 2.34 2.10 2nrvA1 GLU 530 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2nrvA1 ASN 531 H 0.04 0.05 -0.32 -0.55 8.53 7.74 2nrvA1 ASN 531 HA 0.06 0.07 0.48 -0.75 4.76 4.62 2nrvA1 ASN 531 HB2 0.15 0.09 0.15 -0.04 2.88 3.24 2nrvA1 ASN 531 HB3 0.25 0.02 0.01 -0.04 2.79 3.02 2nrvA1 ASN 531 HD21 0.04 -0.07 0.03 -0.04 7.03 6.99 2nrvA1 ASN 531 HD22 0.08 0.47 0.20 -0.04 7.74 8.44 2nrvA1 ILE 532 H -0.07 0.44 -0.05 -0.55 8.25 8.02 2nrvA1 ILE 532 HA -0.84 0.05 0.53 -0.75 4.18 3.17 2nrvA1 ILE 532 HB -0.56 0.00 0.06 -0.04 1.89 1.35 2nrvA1 ILE 532 HG12 -0.52 0.03 -0.07 -0.04 1.49 0.89 2nrvA1 ILE 532 HG13 -1.93 -0.04 0.03 -0.04 1.21 -0.77 2nrvA1 ILE 532 HG23 -0.16 0.01 -0.02 -0.04 0.93 0.72 2nrvA1 ILE 532 HD13 -0.26 -0.00 -0.08 -0.04 0.88 0.50 2nrvA1 ARG 533 H -0.09 0.59 -0.19 -0.55 8.46 8.22 2nrvA1 ARG 533 HA -0.08 0.06 0.43 -0.75 4.34 3.99 2nrvA1 ARG 533 HB2 -0.03 0.09 0.11 -0.04 1.90 2.03 2nrvA1 ARG 533 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.73 2nrvA1 ARG 533 HG2 -0.05 -0.00 0.04 -0.04 1.67 1.62 2nrvA1 ARG 533 HG3 -0.05 0.03 0.04 -0.04 1.67 1.64 2nrvA1 ARG 533 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.10 2nrvA1 ARG 533 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.17 2nrvA1 SER 534 H -0.02 0.26 -0.46 -0.55 8.46 7.70 2nrvA1 SER 534 HA 0.00 0.09 0.74 -0.75 4.49 4.57 2nrvA1 SER 534 HB2 0.03 -0.10 0.12 -0.04 3.95 3.95 2nrvA1 SER 534 HB3 0.02 0.04 0.11 -0.04 3.93 4.05 2nrvA1 ALA 535 H -0.05 0.40 -0.31 -0.55 8.40 7.90 2nrvA1 ALA 535 HA 0.10 -0.00 0.62 -0.75 4.34 4.30 2nrvA1 ALA 535 HB3 0.14 0.01 0.07 -0.04 1.41 1.60 2nrvA1 SER 536 H 0.08 0.04 0.18 -0.55 8.46 8.22 2nrvA1 SER 536 HA 0.02 0.21 0.60 -0.75 4.49 4.56 2nrvA1 SER 536 HB2 0.03 -0.05 0.15 -0.04 3.95 4.03 2nrvA1 SER 536 HB3 0.03 0.16 0.14 -0.04 3.93 4.22 2nrvA1 LEU 537 H 0.01 0.22 0.16 -0.55 8.37 8.21 2nrvA1 LEU 537 HA 0.01 0.16 0.47 -0.75 4.35 4.24 2nrvA1 LEU 537 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 2nrvA1 LEU 537 HB3 0.01 -0.06 0.12 -0.04 1.64 1.67 2nrvA1 LEU 537 HG 0.01 -0.06 -0.26 -0.04 1.64 1.29 2nrvA1 LEU 537 HD13 0.00 0.03 -0.10 -0.04 0.93 0.82 2nrvA1 LEU 537 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 2nrvA1 GLU 538 H 0.02 0.10 -0.18 -0.55 8.60 8.00 2nrvA1 GLU 538 HA 0.01 0.06 0.31 -0.75 4.29 3.92 2nrvA1 GLU 538 HB2 0.02 -0.01 0.06 -0.04 2.09 2.13 2nrvA1 GLU 538 HB3 0.01 0.06 -0.00 -0.04 1.99 2.03 2nrvA1 GLU 538 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2nrvA1 GLU 538 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2nrvA1 GLU 539 H 0.06 0.07 -0.23 -0.55 8.60 7.95 2nrvA1 GLU 539 HA 0.04 0.07 0.45 -0.75 4.29 4.09 2nrvA1 GLU 539 HB2 0.11 -0.04 0.11 -0.04 2.09 2.23 2nrvA1 GLU 539 HB3 0.19 0.08 0.11 -0.04 1.99 2.33 2nrvA1 GLU 539 HG2 0.25 0.04 -0.31 -0.04 2.34 2.27 2nrvA1 GLU 539 HG3 0.07 -0.01 0.01 -0.04 2.34 2.36 2nrvA1 ILE 540 H 0.10 0.48 -0.19 -0.55 8.25 8.10 2nrvA1 ILE 540 HA 0.23 0.05 0.31 -0.75 4.18 4.02 2nrvA1 ILE 540 HB 0.03 0.07 0.15 -0.04 1.89 2.09 2nrvA1 ILE 540 HG12 -0.13 -0.03 -0.01 -0.04 1.49 1.28 2nrvA1 ILE 540 HG13 0.08 -0.00 -0.03 -0.04 1.21 1.22 2nrvA1 ILE 540 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.84 2nrvA1 ILE 540 HD13 -0.10 0.03 -0.12 -0.04 0.88 0.65 2nrvA1 ALA 541 H 0.03 0.62 -0.14 -0.55 8.40 8.36 2nrvA1 ALA 541 HA 0.01 0.06 0.25 -0.75 4.34 3.90 2nrvA1 ALA 541 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 2nrvA1 ARG 542 H -0.00 0.56 -0.24 -0.55 8.46 8.22 2nrvA1 ARG 542 HA -0.02 -0.02 0.47 -0.75 4.34 4.01 2nrvA1 ARG 542 HB2 -0.03 0.14 0.20 -0.04 1.90 2.17 2nrvA1 ARG 542 HB3 -0.04 -0.02 0.00 -0.04 1.80 1.70 2nrvA1 ARG 542 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 2nrvA1 ARG 542 HG3 -0.00 0.05 0.04 -0.04 1.67 1.72 2nrvA1 ARG 542 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2nrvA1 ARG 542 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 2nrvA1 VAL 543 H -0.08 0.42 -0.26 -0.55 8.24 7.77 2nrvA1 VAL 543 HA -0.18 0.02 0.28 -0.75 4.13 3.49 2nrvA1 VAL 543 HB -0.07 0.10 0.12 -0.04 2.12 2.23 2nrvA1 VAL 543 HG13 -0.13 -0.02 -0.21 -0.04 0.97 0.57 2nrvA1 VAL 543 HG23 -0.85 0.07 -0.01 -0.04 0.95 0.12 2nrvA1 ILE 544 H -0.02 0.31 -0.18 -0.55 8.25 7.81 2nrvA1 ILE 544 HA -0.01 0.23 0.86 -0.75 4.18 4.50 2nrvA1 ILE 544 HB 0.00 -0.05 0.11 -0.04 1.89 1.91 2nrvA1 ILE 544 HG12 0.01 0.30 0.10 -0.04 1.49 1.85 2nrvA1 ILE 544 HG13 0.00 -0.23 -0.08 -0.04 1.21 0.86 2nrvA1 ILE 544 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 2nrvA1 ILE 544 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2nrvA1 GLY 545 H -0.02 0.48 -0.13 -0.55 8.43 8.22 2nrvA1 GLY 545 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 2nrvA1 GLY 545 HA3 -0.01 0.06 0.46 -0.51 4.01 4.01 2nrvA1 SER 546 H -0.00 0.24 -0.17 -0.55 8.46 7.98 2nrvA1 SER 546 HA -0.00 0.12 0.83 -0.75 4.49 4.68 2nrvA1 SER 546 HB2 -0.00 0.20 -0.10 -0.04 3.95 4.01 2nrvA1 SER 546 HB3 0.00 0.06 0.01 -0.04 3.93 3.96 2nrvA1 THR 547 H -0.00 0.24 0.10 -0.55 8.28 8.07 2nrvA1 THR 547 HA 0.00 0.11 0.60 -0.75 4.39 4.36 2nrvA1 THR 547 HB 0.00 0.01 0.08 -0.04 4.32 4.37 2nrvA1 THR 547 HG23 0.00 0.01 -0.07 -0.04 1.22 1.13 2nrvA1 GLU 548 H -0.00 0.11 -0.03 -0.55 8.60 8.13 2nrvA1 GLU 548 HA -0.00 0.10 0.42 -0.75 4.29 4.06 2nrvA1 GLU 548 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 2nrvA1 GLU 548 HB3 -0.00 0.09 0.00 -0.04 1.99 2.04 2nrvA1 GLU 548 HG2 -0.00 -0.09 0.09 -0.04 2.34 2.29 2nrvA1 GLU 548 HG3 -0.00 0.07 0.04 -0.04 2.34 2.41 2nrvA1 ILE 549 H -0.00 0.07 -0.26 -0.55 8.25 7.51 2nrvA1 ILE 549 HA -0.00 0.12 0.37 -0.75 4.18 3.92 2nrvA1 ILE 549 HB 0.00 0.04 0.02 -0.04 1.89 1.90 2nrvA1 ILE 549 HG12 -0.00 0.07 -0.07 -0.04 1.49 1.46 2nrvA1 ILE 549 HG13 -0.00 -0.17 -0.01 -0.04 1.21 0.99 2nrvA1 ILE 549 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 2nrvA1 ILE 549 HD13 0.00 0.04 0.01 -0.04 0.88 0.89 2nrvA1 ALA 550 H 0.00 0.30 -0.36 -0.55 8.40 7.80 2nrvA1 ALA 550 HA -0.00 0.04 0.29 -0.75 4.34 3.91 2nrvA1 ALA 550 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2nrvA1 ARG 551 H -0.00 0.49 -0.23 -0.55 8.46 8.17 2nrvA1 ARG 551 HA -0.01 -0.00 0.51 -0.75 4.34 4.08 2nrvA1 ARG 551 HB2 -0.00 0.19 0.14 -0.04 1.90 2.19 2nrvA1 ARG 551 HB3 -0.00 -0.03 0.00 -0.04 1.80 1.73 2nrvA1 ARG 551 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 2nrvA1 ARG 551 HG3 -0.00 0.18 0.06 -0.04 1.67 1.87 2nrvA1 ARG 551 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2nrvA1 ARG 551 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 2nrvA1 ARG 552 H -0.01 0.37 -0.19 -0.55 8.46 8.08 2nrvA1 ARG 552 HA -0.01 0.02 0.49 -0.75 4.34 4.09 2nrvA1 ARG 552 HB2 -0.01 0.14 0.14 -0.04 1.90 2.13 2nrvA1 ARG 552 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.80 2nrvA1 ARG 552 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.57 2nrvA1 ARG 552 HG3 -0.00 0.11 0.06 -0.04 1.67 1.79 2nrvA1 ARG 552 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 2nrvA1 ARG 552 HD3 -0.00 -0.07 -0.02 -0.04 3.22 3.08 2nrvA1 VAL 553 H -0.01 0.47 -0.17 -0.55 8.24 7.98 2nrvA1 VAL 553 HA -0.02 0.03 0.38 -0.75 4.13 3.77 2nrvA1 VAL 553 HB -0.03 0.10 0.13 -0.04 2.12 2.29 2nrvA1 VAL 553 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 2nrvA1 VAL 553 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.88 2nrvA1 LEU 554 H -0.02 0.52 -0.07 -0.55 8.37 8.25 2nrvA1 LEU 554 HA -0.04 0.04 0.49 -0.75 4.35 4.09 2nrvA1 LEU 554 HB2 -0.02 0.06 0.21 -0.04 1.64 1.84 2nrvA1 LEU 554 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 2nrvA1 LEU 554 HG -0.02 0.02 0.03 -0.04 1.64 1.63 2nrvA1 LEU 554 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.83 2nrvA1 LEU 554 HD23 -0.01 -0.05 0.01 -0.04 0.89 0.81 2nrvA1 ASP 555 H -0.01 0.45 -0.22 -0.55 8.40 8.07 2nrvA1 ASP 555 HA -0.01 -0.03 0.34 -0.75 4.63 4.17 2nrvA1 ASP 555 HB2 -0.01 0.14 0.18 -0.04 2.71 2.98 2nrvA1 ASP 555 HB3 -0.01 -0.07 -0.00 -0.04 2.70 2.58 2nrvA1 ILE 556 H -0.02 0.43 -0.24 -0.55 8.25 7.88 2nrvA1 ILE 556 HA -0.01 -0.00 0.36 -0.75 4.18 3.78 2nrvA1 ILE 556 HB -0.01 0.03 0.06 -0.04 1.89 1.92 2nrvA1 ILE 556 HG12 -0.01 -0.05 0.07 -0.04 1.49 1.46 2nrvA1 ILE 556 HG13 -0.01 0.03 -0.05 -0.04 1.21 1.14 2nrvA1 ILE 556 HG23 -0.02 0.05 -0.07 -0.04 0.93 0.85 2nrvA1 ILE 556 HD13 -0.01 -0.07 -0.15 -0.04 0.88 0.61 2nrvA1 LEU 557 H -0.03 0.43 -0.29 -0.55 8.37 7.93 2nrvA1 LEU 557 HA -0.03 -0.00 0.23 -0.75 4.35 3.79 2nrvA1 LEU 557 HB2 -0.04 0.13 0.09 -0.04 1.64 1.78 2nrvA1 LEU 557 HB3 -0.05 -0.07 0.03 -0.04 1.64 1.51 2nrvA1 LEU 557 HG -0.06 0.20 -0.05 -0.04 1.64 1.70 2nrvA1 LEU 557 HD13 -0.12 -0.04 -0.22 -0.04 0.93 0.51 2nrvA1 LEU 557 HD23 -0.06 -0.03 -0.07 -0.04 0.89 0.68