============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 9 1.000 -16.167 -7.125 -23.785 -99.200 -91.000 TYR 16 0.840 -24.925 -9.267 -5.906 -99.200 -91.000 PHE 31 1.000 -34.694 -26.073 -19.509 -99.200 -91.000 TYR 36 0.840 -33.089 -38.887 -13.931 -99.200 -91.000 PHE 41 1.000 -32.485 -29.092 -2.311 -99.200 -91.000 TYR 48 0.840 -23.910 -24.062 -5.971 -99.200 -91.000 PHE 58 1.000 -28.639 -24.948 -5.538 -99.200 -91.000 PHE 81 1.000 -14.452 -8.561 -9.599 -99.200 -91.000 TYR 92 0.840 -6.273 -17.250 -23.088 -99.200 -91.000 PHE 105 1.000 -7.205 -22.591 -16.715 -99.200 -91.000 TYR 111 0.840 -14.011 -16.770 -22.369 -99.200 -91.000 HIS 119 0.900 -16.198 -22.772 -18.644 -99.200 -91.000 PHE 122 1.000 -11.920 -27.461 -23.337 -99.200 -91.000 PHE 123 1.000 -21.655 -30.749 -18.738 -99.200 -91.000 PHE 125 1.000 -13.792 -34.534 -24.052 -99.200 -91.000 PHE 132 1.000 -12.126 -29.540 -9.598 -99.200 -91.000 PHE 136 1.000 -5.292 -16.523 -16.990 -99.200 -91.000 HIS 140 0.900 -3.078 -1.538 -15.850 -99.200 -91.000 TRP 156 1.040 -21.556 -13.676 -4.161 -99.200 -91.000 TRP6 156 1.020 -22.359 -13.348 -6.352 -99.200 -91.000 TYR 170 0.840 -3.883 -21.875 -10.828 -99.200 -91.000 HIS 203 0.900 -25.607 -18.573 -21.365 -99.200 -91.000 PHE 208 1.000 -27.312 -13.615 -4.768 -99.200 -91.000 TYR 214 0.840 -23.597 -23.715 0.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nekA1 ARG 321 HA 0.01 -0.11 0.21 -0.75 4.34 3.69 3nekA1 ARG 321 HB2 0.01 -0.03 0.03 -0.04 1.90 1.87 3nekA1 ARG 321 HB3 0.01 -0.02 0.04 -0.04 1.80 1.80 3nekA1 ARG 321 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 3nekA1 ARG 321 HG3 0.01 0.12 -0.36 -0.04 1.67 1.40 3nekA1 ARG 321 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3nekA1 ARG 321 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3nekA1 ILE 322 H 0.01 0.05 0.07 -0.55 8.25 7.83 3nekA1 ILE 322 HA 0.01 0.08 0.52 -0.75 4.18 4.04 3nekA1 ILE 322 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 3nekA1 ILE 322 HG12 0.01 0.05 0.01 -0.04 1.49 1.51 3nekA1 ILE 322 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 3nekA1 ILE 322 HG23 0.01 -0.01 -0.27 -0.04 0.93 0.63 3nekA1 ILE 322 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 3nekA1 LYS 323 H 0.01 0.16 0.19 -0.55 8.42 8.23 3nekA1 LYS 323 HA 0.02 0.11 0.83 -0.75 4.32 4.52 3nekA1 LYS 323 HB2 0.02 -0.02 0.11 -0.04 1.87 1.93 3nekA1 LYS 323 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 3nekA1 LYS 323 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.40 3nekA1 LYS 323 HG3 0.02 0.10 -0.07 -0.04 1.46 1.46 3nekA1 LYS 323 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 3nekA1 LYS 323 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 3nekA1 LYS 323 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 3nekA1 LYS 323 HE3 0.02 0.00 -0.05 -0.04 2.99 2.93 3nekA1 THR 324 H 0.01 0.12 0.12 -0.55 8.28 7.98 3nekA1 THR 324 HA 0.01 0.19 0.56 -0.75 4.39 4.39 3nekA1 THR 324 HB 0.01 0.05 0.02 -0.04 4.32 4.35 3nekA1 THR 324 HG23 -0.00 -0.08 0.06 -0.04 1.22 1.16 3nekA1 ALA 325 H 0.02 0.86 0.43 -0.55 8.40 9.16 3nekA1 ALA 325 HA -0.02 0.02 0.39 -0.75 4.34 3.97 3nekA1 ALA 325 HB3 0.08 -0.00 0.08 -0.04 1.41 1.53 3nekA1 LEU 326 H -0.04 0.33 -0.20 -0.55 8.37 7.92 3nekA1 LEU 326 HA -0.37 0.04 0.38 -0.75 4.35 3.64 3nekA1 LEU 326 HB2 -0.07 0.03 -0.18 -0.04 1.64 1.38 3nekA1 LEU 326 HB3 -0.15 0.03 -0.05 -0.04 1.64 1.43 3nekA1 LEU 326 HG -0.11 -0.08 -0.05 -0.04 1.64 1.35 3nekA1 LEU 326 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 3nekA1 LEU 326 HD23 -0.79 0.02 0.06 -0.04 0.89 0.13 3nekA1 SER 327 H -0.06 0.08 -0.24 -0.55 8.46 7.69 3nekA1 SER 327 HA 0.08 0.11 0.47 -0.75 4.49 4.40 3nekA1 SER 327 HB2 0.08 0.01 0.06 -0.04 3.95 4.06 3nekA1 SER 327 HB3 0.06 -0.06 0.09 -0.04 3.93 3.98 3nekA1 LYS 328 H -0.05 0.39 -0.19 -0.55 8.42 8.02 3nekA1 LYS 328 HA -0.00 0.03 0.39 -0.75 4.32 3.98 3nekA1 LYS 328 HB2 -0.05 0.13 0.10 -0.04 1.87 2.00 3nekA1 LYS 328 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.72 3nekA1 LYS 328 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 3nekA1 LYS 328 HG3 -0.00 0.02 -0.12 -0.04 1.46 1.32 3nekA1 LYS 328 HD2 0.00 -0.03 -0.18 -0.04 1.69 1.44 3nekA1 LYS 328 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 3nekA1 LYS 328 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 3nekA1 LYS 328 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.85 3nekA1 PHE 330 HA -0.03 -0.06 0.33 -0.75 4.62 4.10 3nekA1 PHE 330 HB2 -0.02 0.00 0.15 -0.04 3.15 3.24 3nekA1 PHE 330 HB3 -0.01 -0.03 -0.04 -0.04 3.06 2.94 3nekA1 PHE 330 HD2 -0.02 -0.03 0.03 -0.04 7.28 7.22 3nekA1 PHE 330 HE2 -0.02 -0.01 0.03 -0.04 7.38 7.34 3nekA1 PHE 330 HZ -0.02 -0.04 0.03 -0.04 7.32 7.25 3nekA1 ASN 331 H 0.11 0.52 -0.47 -0.55 8.53 8.14 3nekA1 ASN 331 HA 0.06 -0.01 0.43 -0.75 4.76 4.49 3nekA1 ASN 331 HB2 0.03 0.10 0.06 -0.04 2.88 3.03 3nekA1 ASN 331 HB3 0.04 -0.09 0.01 -0.04 2.79 2.70 3nekA1 ASN 331 HD21 0.04 -0.11 -0.06 -0.04 7.03 6.86 3nekA1 ASN 331 HD22 0.03 -0.07 -0.03 -0.04 7.74 7.63 3nekA1 ALA 332 H 0.02 0.36 0.19 -0.55 8.40 8.42 3nekA1 ALA 332 HA 0.02 0.03 0.30 -0.75 4.34 3.93 3nekA1 ALA 332 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 3nekA1 ALA 334 HA 0.02 -0.05 0.31 -0.75 4.34 3.87 3nekA1 ALA 334 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3nekA1 LYS 335 H 0.04 0.45 -0.45 -0.55 8.42 7.90 3nekA1 LYS 335 HA 0.03 0.08 0.70 -0.75 4.32 4.38 3nekA1 LYS 335 HB2 0.04 0.14 0.05 -0.04 1.87 2.05 3nekA1 LYS 335 HB3 0.04 -0.14 0.07 -0.04 1.79 1.72 3nekA1 LYS 335 HG2 0.03 0.10 -0.14 -0.04 1.46 1.42 3nekA1 LYS 335 HG3 0.04 -0.03 -0.04 -0.04 1.46 1.38 3nekA1 LYS 335 HD2 0.04 -0.09 -0.00 -0.04 1.69 1.60 3nekA1 LYS 335 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 3nekA1 LYS 335 HE2 0.03 0.06 -0.06 -0.04 2.99 2.97 3nekA1 LYS 335 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 3nekA1 VAL 336 H 0.04 0.20 -0.03 -0.55 8.24 7.90 3nekA1 VAL 336 HA 0.07 0.09 0.50 -0.75 4.13 4.03 3nekA1 VAL 336 HB 0.04 0.06 -0.00 -0.04 2.12 2.18 3nekA1 VAL 336 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 3nekA1 VAL 336 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 3nekA1 THR 337 H 0.09 0.43 0.35 -0.55 8.28 8.60 3nekA1 THR 337 HA 0.02 0.26 0.76 -0.75 4.39 4.68 3nekA1 THR 337 HB 0.06 -0.01 0.13 -0.04 4.32 4.45 3nekA1 THR 337 HG23 0.02 -0.06 0.09 -0.04 1.22 1.23 3nekA1 TYR 338 H 0.14 0.13 0.04 -0.55 8.29 8.05 3nekA1 TYR 338 HA -0.03 0.02 0.22 -0.75 4.56 4.01 3nekA1 TYR 338 HB2 -0.02 0.01 -0.16 -0.04 3.06 2.84 3nekA1 TYR 338 HB3 -0.15 0.01 -0.00 -0.04 2.98 2.79 3nekA1 TYR 338 HD2 -0.23 -0.06 -0.36 -0.04 7.15 6.45 3nekA1 TYR 338 HE2 -0.71 0.05 -0.26 -0.04 6.85 5.88 3nekA1 ASP 339 H -0.41 0.69 0.44 -0.55 8.40 8.58 3nekA1 ASP 339 HA -0.20 0.16 0.89 -0.75 4.63 4.74 3nekA1 ASP 339 HB2 -0.13 0.15 0.14 -0.04 2.71 2.83 3nekA1 ASP 339 HB3 -0.20 -0.06 0.22 -0.04 2.70 2.62 3nekA1 ILE 340 H -0.20 0.24 0.13 -0.55 8.25 7.87 3nekA1 ILE 340 HA -0.26 0.13 0.42 -0.75 4.18 3.71 3nekA1 ILE 340 HB -0.13 -0.05 0.07 -0.04 1.89 1.74 3nekA1 ILE 340 HG12 -0.21 0.05 -0.06 -0.04 1.49 1.23 3nekA1 ILE 340 HG13 -0.16 -0.04 -0.03 -0.04 1.21 0.93 3nekA1 ILE 340 HG23 -0.11 0.03 -0.26 -0.04 0.93 0.55 3nekA1 ILE 340 HD13 -0.20 0.02 -0.03 -0.04 0.88 0.63 3nekA1 ASP 341 H -0.13 0.06 -0.06 -0.55 8.40 7.73 3nekA1 ASP 341 HA -0.07 0.13 0.37 -0.75 4.63 4.31 3nekA1 ASP 341 HB2 -0.08 -0.05 0.02 -0.04 2.71 2.57 3nekA1 ASP 341 HB3 -0.05 0.04 0.01 -0.04 2.70 2.65 3nekA1 GLU 342 H -0.16 0.02 -0.38 -0.55 8.60 7.54 3nekA1 GLU 342 HA -0.05 0.15 0.68 -0.75 4.29 4.31 3nekA1 GLU 342 HB2 -0.08 -0.05 0.01 -0.04 2.09 1.93 3nekA1 GLU 342 HB3 -0.14 0.03 0.05 -0.04 1.99 1.88 3nekA1 GLU 342 HG2 -0.05 -0.05 -0.07 -0.04 2.34 2.13 3nekA1 GLU 342 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.30 3nekA1 ALA 343 H -0.24 0.17 -0.21 -0.55 8.40 7.58 3nekA1 ALA 343 HA -0.23 0.02 0.33 -0.75 4.34 3.70 3nekA1 ALA 343 HB3 0.09 0.06 0.11 -0.04 1.41 1.63 3nekA1 ASP 344 H -0.52 0.38 0.07 -0.55 8.40 7.77 3nekA1 ASP 344 HA 0.25 0.06 0.46 -0.75 4.63 4.65 3nekA1 ASP 344 HB2 0.08 0.25 -0.35 -0.04 2.71 2.64 3nekA1 ASP 344 HB3 -0.01 -0.03 -0.15 -0.04 2.70 2.47 3nekA1 GLY 345 H 0.23 0.10 0.21 -0.55 8.43 8.42 3nekA1 GLY 345 HA2 0.06 0.09 0.23 -0.51 4.01 3.88 3nekA1 GLY 345 HA3 0.04 0.21 0.52 -0.51 4.01 4.28 3nekA1 ASP 346 H 0.10 0.18 0.06 -0.55 8.40 8.18 3nekA1 ASP 346 HA 0.14 0.18 0.70 -0.75 4.63 4.91 3nekA1 ASP 346 HB2 0.07 0.05 0.19 -0.04 2.71 2.99 3nekA1 ASP 346 HB3 0.08 0.14 0.00 -0.04 2.70 2.89 3nekA1 VAL 347 H 0.16 0.78 0.43 -0.55 8.24 9.06 3nekA1 VAL 347 HA 0.13 0.14 0.91 -0.75 4.13 4.55 3nekA1 VAL 347 HB 0.17 -0.01 0.05 -0.04 2.12 2.28 3nekA1 VAL 347 HG13 0.24 0.01 -0.19 -0.04 0.97 0.99 3nekA1 VAL 347 HG23 0.22 0.01 -0.17 -0.04 0.95 0.97 3nekA1 ILE 348 H 0.10 0.12 0.16 -0.55 8.25 8.09 3nekA1 ILE 348 HA 0.09 0.39 1.07 -0.75 4.18 4.97 3nekA1 ILE 348 HB 0.05 -0.19 0.06 -0.04 1.89 1.77 3nekA1 ILE 348 HG12 0.06 -0.12 -0.17 -0.04 1.49 1.22 3nekA1 ILE 348 HG13 0.03 0.05 -0.12 -0.04 1.21 1.14 3nekA1 ILE 348 HG23 0.03 0.02 -0.13 -0.04 0.93 0.80 3nekA1 ILE 348 HD13 0.05 0.06 -0.20 -0.04 0.88 0.75 3nekA1 VAL 349 H 0.10 0.72 0.29 -0.55 8.24 8.80 3nekA1 VAL 349 HA 0.11 0.06 1.09 -0.75 4.13 4.63 3nekA1 VAL 349 HB 0.06 0.10 -0.10 -0.04 2.12 2.15 3nekA1 VAL 349 HG13 0.08 -0.02 -0.40 -0.04 0.97 0.59 3nekA1 VAL 349 HG23 0.06 0.02 -0.16 -0.04 0.95 0.83 3nekA1 ASN 350 H 0.11 0.74 0.34 -0.55 8.53 9.18 3nekA1 ASN 350 HA 0.08 0.12 0.79 -0.75 4.76 5.00 3nekA1 ASN 350 HB2 0.05 -0.01 0.10 -0.04 2.88 2.98 3nekA1 ASN 350 HB3 -0.00 0.05 0.02 -0.04 2.79 2.81 3nekA1 ASN 350 HD21 0.28 -0.11 -0.03 -0.04 7.03 7.13 3nekA1 ASN 350 HD22 0.23 0.10 0.02 -0.04 7.74 8.06 3nekA1 THR 351 H -0.15 0.26 0.19 -0.55 8.28 8.03 3nekA1 THR 351 HA -0.17 0.27 0.96 -0.75 4.39 4.70 3nekA1 THR 351 HB -0.11 0.05 0.10 -0.04 4.32 4.32 3nekA1 THR 351 HG23 -0.39 -0.02 -0.16 -0.04 1.22 0.61 3nekA1 ALA 352 H -0.28 0.67 0.33 -0.55 8.40 8.58 3nekA1 ALA 352 HA -0.22 0.18 1.03 -0.75 4.34 4.57 3nekA1 ALA 352 HB3 -0.11 -0.01 0.01 -0.04 1.41 1.26 3nekA1 PHE 353 H 0.04 0.56 0.35 -0.55 8.34 8.73 3nekA1 PHE 353 HA 0.02 0.37 1.18 -0.75 4.62 5.43 3nekA1 PHE 353 HB2 0.00 0.01 0.12 -0.04 3.15 3.23 3nekA1 PHE 353 HB3 0.02 -0.04 0.02 -0.04 3.06 3.02 3nekA1 PHE 353 HD2 -0.00 0.02 -0.15 -0.04 7.28 7.11 3nekA1 PHE 353 HE2 -0.00 -0.01 -0.13 -0.04 7.38 7.19 3nekA1 PHE 353 HZ 0.00 0.01 -0.11 -0.04 7.32 7.17 3nekA1 ILE 354 H 0.19 0.46 0.35 -0.55 8.25 8.71 3nekA1 ILE 354 HA 0.13 0.23 0.86 -0.75 4.18 4.64 3nekA1 ILE 354 HB 0.17 -0.01 0.07 -0.04 1.89 2.08 3nekA1 ILE 354 HG12 0.08 0.02 -0.14 -0.04 1.49 1.41 3nekA1 ILE 354 HG13 0.13 -0.11 -0.05 -0.04 1.21 1.14 3nekA1 ILE 354 HG23 0.03 0.06 -0.22 -0.04 0.93 0.76 3nekA1 ILE 354 HD13 0.12 0.00 -0.20 -0.04 0.88 0.76 3nekA1 ASP 355 H 0.26 0.21 0.18 -0.55 8.40 8.50 3nekA1 ASP 355 HA 0.09 0.17 0.74 -0.75 4.63 4.87 3nekA1 ASP 355 HB2 0.17 0.09 0.16 -0.04 2.71 3.10 3nekA1 ASP 355 HB3 0.07 -0.06 0.07 -0.04 2.70 2.74 3nekA1 LYS 356 H 0.02 0.33 0.25 -0.55 8.42 8.47 3nekA1 LYS 356 HA 0.05 0.08 0.24 -0.75 4.32 3.94 3nekA1 LYS 356 HB2 0.01 0.22 0.10 -0.04 1.87 2.16 3nekA1 LYS 356 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.74 3nekA1 LYS 356 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 3nekA1 LYS 356 HG3 0.03 -0.01 -0.10 -0.04 1.46 1.34 3nekA1 LYS 356 HD2 0.01 0.05 -0.12 -0.04 1.69 1.59 3nekA1 LYS 356 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 3nekA1 LYS 356 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.85 3nekA1 LYS 356 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 3nekA1 LYS 357 H -0.12 0.08 -0.24 -0.55 8.42 7.58 3nekA1 LYS 357 HA -0.11 0.11 0.44 -0.75 4.32 4.01 3nekA1 LYS 357 HB2 -0.26 0.05 0.13 -0.04 1.87 1.74 3nekA1 LYS 357 HB3 -0.17 0.01 0.09 -0.04 1.79 1.67 3nekA1 LYS 357 HG2 -0.40 -0.13 -0.03 -0.04 1.46 0.86 3nekA1 LYS 357 HG3 -1.24 0.08 -0.18 -0.04 1.46 0.07 3nekA1 LYS 357 HD2 -0.28 0.03 0.01 -0.04 1.69 1.41 3nekA1 LYS 357 HD3 -0.17 -0.01 0.03 -0.04 1.68 1.48 3nekA1 LYS 357 HE2 -0.12 -0.06 0.02 -0.04 2.99 2.79 3nekA1 LYS 357 HE3 -0.24 0.06 0.00 -0.04 2.99 2.78 3nekA1 TYR 358 H 0.01 0.37 -0.50 -0.55 8.29 7.61 3nekA1 TYR 358 HA 0.03 0.19 0.86 -0.75 4.56 4.89 3nekA1 TYR 358 HB2 0.04 0.11 0.01 -0.04 3.06 3.18 3nekA1 TYR 358 HB3 0.03 -0.01 0.12 -0.04 2.98 3.09 3nekA1 TYR 358 HD2 0.03 -0.04 0.04 -0.04 7.15 7.14 3nekA1 TYR 358 HE2 0.02 0.01 0.04 -0.04 6.85 6.88 3nekA1 LEU 359 H 0.07 0.42 -0.20 -0.55 8.37 8.10 3nekA1 LEU 359 HA 0.11 0.06 0.27 -0.75 4.35 4.04 3nekA1 LEU 359 HB2 0.05 0.04 0.10 -0.04 1.64 1.79 3nekA1 LEU 359 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 3nekA1 LEU 359 HG 0.03 -0.00 -0.29 -0.04 1.64 1.33 3nekA1 LEU 359 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.86 3nekA1 LEU 359 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.81 3nekA1 ASP 360 H 0.07 0.14 -0.17 -0.55 8.40 7.89 3nekA1 ASP 360 HA 0.11 0.10 0.34 -0.75 4.63 4.42 3nekA1 ASP 360 HB2 0.06 0.00 0.07 -0.04 2.71 2.81 3nekA1 ASP 360 HB3 0.07 0.05 -0.02 -0.04 2.70 2.76 3nekA1 GLU 361 H 0.11 0.11 -0.17 -0.55 8.60 8.11 3nekA1 GLU 361 HA 0.08 0.06 0.41 -0.75 4.29 4.09 3nekA1 GLU 361 HB2 0.07 0.08 -0.01 -0.04 2.09 2.19 3nekA1 GLU 361 HB3 0.08 0.01 0.08 -0.04 1.99 2.12 3nekA1 GLU 361 HG2 0.18 0.07 0.07 -0.04 2.34 2.61 3nekA1 GLU 361 HG3 0.19 0.09 0.04 -0.04 2.34 2.63 3nekA1 ALA 362 H 0.13 0.44 -0.27 -0.55 8.40 8.14 3nekA1 ALA 362 HA 0.04 0.04 0.33 -0.75 4.34 4.00 3nekA1 ALA 362 HB3 0.10 0.03 0.00 -0.04 1.41 1.50 3nekA1 PHE 363 H 0.26 0.43 -0.12 -0.55 8.34 8.36 3nekA1 PHE 363 HA 0.11 0.04 0.41 -0.75 4.62 4.43 3nekA1 PHE 363 HB2 0.09 0.02 0.10 -0.04 3.15 3.31 3nekA1 PHE 363 HB3 0.06 0.10 0.12 -0.04 3.06 3.31 3nekA1 PHE 363 HD2 0.15 -0.01 -0.04 -0.04 7.28 7.34 3nekA1 PHE 363 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 3nekA1 PHE 363 HZ 0.03 0.05 -0.03 -0.04 7.32 7.33 3nekA1 ASP 364 H 0.12 0.32 -0.28 -0.55 8.40 8.02 3nekA1 ASP 364 HA -0.17 0.04 0.43 -0.75 4.63 4.18 3nekA1 ASP 364 HB2 0.07 0.07 0.14 -0.04 2.71 2.95 3nekA1 ASP 364 HB3 0.01 0.09 0.11 -0.04 2.70 2.87 3nekA1 ILE 365 H -0.02 0.54 -0.02 -0.55 8.25 8.21 3nekA1 ILE 365 HA -0.05 0.01 0.40 -0.75 4.18 3.78 3nekA1 ILE 365 HB -0.03 0.06 0.06 -0.04 1.89 1.93 3nekA1 ILE 365 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 3nekA1 ILE 365 HG13 -0.01 0.01 0.09 -0.04 1.21 1.25 3nekA1 ILE 365 HG23 -0.05 0.01 -0.25 -0.04 0.93 0.60 3nekA1 ILE 365 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 3nekA1 LEU 366 H -0.10 0.54 -0.28 -0.55 8.37 7.97 3nekA1 LEU 366 HA -0.19 0.01 0.47 -0.75 4.35 3.89 3nekA1 LEU 366 HB2 -0.17 0.18 0.15 -0.04 1.64 1.76 3nekA1 LEU 366 HB3 -0.91 0.01 -0.10 -0.04 1.64 0.60 3nekA1 LEU 366 HG -0.63 -0.03 -0.09 -0.04 1.64 0.85 3nekA1 LEU 366 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 3nekA1 LEU 366 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.68 3nekA1 LYS 367 H -0.25 0.60 -0.06 -0.55 8.42 8.15 3nekA1 LYS 367 HA 0.04 0.03 0.49 -0.75 4.32 4.13 3nekA1 LYS 367 HB2 -0.25 0.13 0.24 -0.04 1.87 1.96 3nekA1 LYS 367 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.65 3nekA1 LYS 367 HG2 -0.06 0.02 0.11 -0.04 1.46 1.48 3nekA1 LYS 367 HG3 -0.81 0.07 0.07 -0.04 1.46 0.75 3nekA1 LYS 367 HD2 -0.55 -0.05 -0.02 -0.04 1.69 1.03 3nekA1 LYS 367 HD3 -0.33 -0.06 0.01 -0.04 1.68 1.26 3nekA1 LYS 367 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 3nekA1 LYS 367 HE3 0.03 0.22 0.05 -0.04 2.99 3.25 3nekA1 GLU 368 H -0.09 0.51 -0.13 -0.55 8.60 8.35 3nekA1 GLU 368 HA -0.05 0.02 0.48 -0.75 4.29 3.98 3nekA1 GLU 368 HB2 -0.06 0.10 0.13 -0.04 2.09 2.22 3nekA1 GLU 368 HB3 -0.05 -0.04 0.01 -0.04 1.99 1.88 3nekA1 GLU 368 HG2 -0.05 0.12 0.07 -0.04 2.34 2.44 3nekA1 GLU 368 HG3 -0.04 -0.05 -0.02 -0.04 2.34 2.19 3nekA1 ALA 369 H -0.09 0.59 -0.15 -0.55 8.40 8.20 3nekA1 ALA 369 HA -0.12 0.01 0.42 -0.75 4.34 3.90 3nekA1 ALA 369 HB3 -0.15 0.01 0.11 -0.04 1.41 1.35 3nekA1 TYR 370 H 0.01 0.49 -0.23 -0.55 8.29 8.00 3nekA1 TYR 370 HA -0.25 0.24 0.52 -0.75 4.56 4.31 3nekA1 TYR 370 HB2 -0.22 0.07 0.13 -0.04 3.06 3.00 3nekA1 TYR 370 HB3 -0.58 -0.07 0.03 -0.04 2.98 2.32 3nekA1 TYR 370 HD2 -0.21 0.21 0.01 -0.04 7.15 7.11 3nekA1 TYR 370 HE2 -0.20 0.03 -0.15 -0.04 6.85 6.49 3nekA1 LYS 371 H -0.22 0.39 -0.22 -0.55 8.42 7.81 3nekA1 LYS 371 HA -0.34 0.02 0.57 -0.75 4.32 3.82 3nekA1 LYS 371 HB2 -0.08 0.12 0.19 -0.04 1.87 2.07 3nekA1 LYS 371 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.67 3nekA1 LYS 371 HG2 0.17 -0.07 0.04 -0.04 1.46 1.56 3nekA1 LYS 371 HG3 0.03 0.25 0.07 -0.04 1.46 1.76 3nekA1 LYS 371 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 3nekA1 LYS 371 HD3 0.07 -0.07 0.01 -0.04 1.68 1.65 3nekA1 LYS 371 HE2 0.15 0.01 -0.01 -0.04 2.99 3.10 3nekA1 LYS 371 HE3 0.06 0.03 -0.13 -0.04 2.99 2.92 3nekA1 LYS 372 H -0.15 0.35 -0.39 -0.55 8.42 7.67 3nekA1 LYS 372 HA -0.06 0.08 0.64 -0.75 4.32 4.23 3nekA1 LYS 372 HB2 -0.08 0.15 0.15 -0.04 1.87 2.04 3nekA1 LYS 372 HB3 -0.05 -0.04 0.15 -0.04 1.79 1.80 3nekA1 LYS 372 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 3nekA1 LYS 372 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.38 3nekA1 LYS 372 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.50 3nekA1 LYS 372 HD3 -0.05 0.27 -0.00 -0.04 1.68 1.85 3nekA1 LYS 372 HE2 -0.04 -0.07 -0.09 -0.04 2.99 2.75 3nekA1 LYS 372 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.87 3nekA1 GLY 373 H -0.17 0.29 -0.62 -0.55 8.43 7.38 3nekA1 GLY 373 HA2 -0.11 0.03 0.22 -0.51 4.01 3.64 3nekA1 GLY 373 HA3 -0.10 -0.01 0.30 -0.51 4.01 3.69 3nekA1 LEU 374 H -0.23 0.37 -0.19 -0.55 8.37 7.77 3nekA1 LEU 374 HA -0.16 0.05 0.64 -0.75 4.35 4.13 3nekA1 LEU 374 HB2 -0.29 0.10 -0.06 -0.04 1.64 1.35 3nekA1 LEU 374 HB3 -0.18 -0.20 -0.09 -0.04 1.64 1.13 3nekA1 LEU 374 HG -0.07 0.13 -0.13 -0.04 1.64 1.53 3nekA1 LEU 374 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 3nekA1 LEU 374 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.88 3nekA1 GLY 375 H -0.16 0.06 0.13 -0.55 8.43 7.91 3nekA1 GLY 375 HA2 -0.10 -0.01 0.44 -0.51 4.01 3.83 3nekA1 GLY 375 HA3 -0.39 0.09 0.43 -0.51 4.01 3.63 3nekA1 ILE 376 H 0.03 0.08 0.21 -0.55 8.25 8.02 3nekA1 ILE 376 HA 0.03 0.29 0.65 -0.75 4.18 4.40 3nekA1 ILE 376 HB 0.06 0.02 0.09 -0.04 1.89 2.02 3nekA1 ILE 376 HG12 0.13 -0.02 -0.01 -0.04 1.49 1.55 3nekA1 ILE 376 HG13 0.06 0.04 -0.24 -0.04 1.21 1.03 3nekA1 ILE 376 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.94 3nekA1 ILE 376 HD13 0.11 -0.02 -0.14 -0.04 0.88 0.79 3nekA1 SER 377 H -0.05 0.55 0.24 -0.55 8.46 8.65 3nekA1 SER 377 HA -0.45 -0.06 0.46 -0.75 4.49 3.68 3nekA1 SER 377 HB2 -1.60 -0.01 0.18 -0.04 3.95 2.48 3nekA1 SER 377 HB3 -1.99 -0.05 -0.14 -0.04 3.93 1.71 3nekA1 ASP 378 H -0.13 0.14 0.19 -0.55 8.40 8.06 3nekA1 ASP 378 HA 0.42 0.23 0.65 -0.75 4.63 5.18 3nekA1 ASP 378 HB2 0.09 -0.08 0.19 -0.04 2.71 2.87 3nekA1 ASP 378 HB3 0.20 0.04 0.13 -0.04 2.70 3.03 3nekA1 ARG 379 H -0.10 0.07 -0.27 -0.55 8.46 7.60 3nekA1 ARG 379 HA -0.26 0.33 0.92 -0.75 4.34 4.57 3nekA1 ARG 379 HB2 -0.35 -0.09 -0.01 -0.04 1.90 1.40 3nekA1 ARG 379 HB3 -0.42 0.00 -0.25 -0.04 1.80 1.09 3nekA1 ARG 379 HG2 -0.33 0.02 -0.55 -0.04 1.67 0.77 3nekA1 ARG 379 HG3 -0.24 -0.13 -0.26 -0.04 1.67 0.99 3nekA1 ARG 379 HD2 -1.17 -0.07 -0.09 -0.04 3.22 1.86 3nekA1 ARG 379 HD3 -1.08 0.10 -0.11 -0.04 3.22 2.09 3nekA1 PHE 380 H -0.62 0.80 0.33 -0.55 8.34 8.30 3nekA1 PHE 380 HA -0.12 0.04 0.58 -0.75 4.62 4.36 3nekA1 PHE 380 HB2 -0.09 0.10 0.24 -0.04 3.15 3.36 3nekA1 PHE 380 HB3 -0.41 0.06 -0.01 -0.04 3.06 2.65 3nekA1 PHE 380 HD2 -0.62 0.04 -0.29 -0.04 7.28 6.37 3nekA1 PHE 380 HE2 -0.03 -0.03 -0.16 -0.04 7.38 7.11 3nekA1 PHE 380 HZ -0.12 0.00 -0.13 -0.04 7.32 7.03 3nekA1 GLY 381 H 0.14 0.74 0.37 -0.55 8.43 9.14 3nekA1 GLY 381 HA2 -0.09 0.13 1.00 -0.51 4.01 4.53 3nekA1 GLY 381 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 3nekA1 ILE 382 H -0.02 0.26 0.14 -0.55 8.25 8.07 3nekA1 ILE 382 HA 0.08 0.28 0.73 -0.75 4.18 4.51 3nekA1 ILE 382 HB 0.28 0.06 -0.02 -0.04 1.89 2.17 3nekA1 ILE 382 HG12 0.05 -0.05 -0.17 -0.04 1.49 1.29 3nekA1 ILE 382 HG13 0.09 0.06 -0.07 -0.04 1.21 1.25 3nekA1 ILE 382 HG23 0.12 -0.00 0.01 -0.04 0.93 1.02 3nekA1 ILE 382 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.95 3nekA1 VAL 383 H 0.03 0.61 0.26 -0.55 8.24 8.59 3nekA1 VAL 383 HA -0.01 0.24 1.12 -0.75 4.13 4.73 3nekA1 VAL 383 HB 0.02 0.07 0.02 -0.04 2.12 2.19 3nekA1 VAL 383 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3nekA1 VAL 383 HG23 0.03 -0.03 -0.05 -0.04 0.95 0.86 3nekA1 GLU 384 H 0.00 0.16 0.18 -0.55 8.60 8.39 3nekA1 GLU 384 HA 0.02 0.07 0.72 -0.75 4.29 4.35 3nekA1 GLU 384 HB2 0.01 0.07 0.02 -0.04 2.09 2.14 3nekA1 GLU 384 HB3 -0.00 0.01 0.11 -0.04 1.99 2.06 3nekA1 GLU 384 HG2 -0.01 0.01 0.13 -0.04 2.34 2.43 3nekA1 GLU 384 HG3 0.00 -0.03 0.20 -0.04 2.34 2.47 3nekA1 GLU 385 H 0.05 0.31 0.32 -0.55 8.60 8.72 3nekA1 GLU 385 HA 0.04 0.20 0.91 -0.75 4.29 4.69 3nekA1 GLU 385 HB2 0.11 -0.02 -0.05 -0.04 2.09 2.09 3nekA1 GLU 385 HB3 0.07 0.03 0.11 -0.04 1.99 2.15 3nekA1 GLU 385 HG2 0.02 -0.16 0.12 -0.04 2.34 2.27 3nekA1 GLU 385 HG3 0.05 0.08 0.13 -0.04 2.34 2.56 3nekA1 ASN 386 H 0.01 0.14 0.15 -0.55 8.53 8.29 3nekA1 ASN 386 HA 0.00 0.10 0.32 -0.75 4.76 4.43 3nekA1 ASN 386 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.92 3nekA1 ASN 386 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 3nekA1 ASN 386 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 3nekA1 ASN 386 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.74 3nekA1 ASP 387 H 0.01 -0.21 -0.19 -0.55 8.40 7.46 3nekA1 ASP 387 HA 0.00 0.19 0.85 -0.75 4.63 4.92 3nekA1 ASP 387 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.67 3nekA1 ASP 387 HB3 -0.01 0.07 -0.15 -0.04 2.70 2.57 3nekA1 ARG 388 H 0.02 -0.13 0.07 -0.55 8.46 7.87 3nekA1 ARG 388 HA 0.06 0.13 0.96 -0.75 4.34 4.74 3nekA1 ARG 388 HB2 0.12 0.24 0.15 -0.04 1.90 2.36 3nekA1 ARG 388 HB3 0.01 -0.04 -0.10 -0.04 1.80 1.63 3nekA1 ARG 388 HG2 0.11 -0.06 -0.26 -0.04 1.67 1.41 3nekA1 ARG 388 HG3 0.03 0.07 -0.12 -0.04 1.67 1.61 3nekA1 ARG 388 HD2 -0.16 0.05 -0.08 -0.04 3.22 2.98 3nekA1 ARG 388 HD3 -0.07 -0.18 -0.02 -0.04 3.22 2.91 3nekA1 ILE 389 H 0.15 0.73 0.26 -0.55 8.25 8.84 3nekA1 ILE 389 HA 0.10 0.18 1.02 -0.75 4.18 4.73 3nekA1 ILE 389 HB 0.11 -0.04 -0.03 -0.04 1.89 1.89 3nekA1 ILE 389 HG12 0.08 -0.13 -0.39 -0.04 1.49 1.01 3nekA1 ILE 389 HG13 0.08 -0.02 -0.14 -0.04 1.21 1.10 3nekA1 ILE 389 HG23 0.08 0.04 -0.21 -0.04 0.93 0.80 3nekA1 ILE 389 HD13 0.05 0.02 -0.03 -0.04 0.88 0.88 3nekA1 LYS 390 H 0.10 0.37 0.19 -0.55 8.42 8.53 3nekA1 LYS 390 HA -0.14 0.32 1.06 -0.75 4.32 4.81 3nekA1 LYS 390 HB2 0.25 -0.05 -0.02 -0.04 1.87 2.01 3nekA1 LYS 390 HB3 0.05 -0.06 0.06 -0.04 1.79 1.80 3nekA1 LYS 390 HG2 -0.11 -0.03 -0.29 -0.04 1.46 0.99 3nekA1 LYS 390 HG3 -0.54 0.11 -0.00 -0.04 1.46 0.99 3nekA1 LYS 390 HD2 0.02 0.02 -0.11 -0.04 1.69 1.59 3nekA1 LYS 390 HD3 0.21 -0.04 -0.09 -0.04 1.68 1.72 3nekA1 LYS 390 HE2 0.04 -0.03 -0.12 -0.04 2.99 2.84 3nekA1 LYS 390 HE3 -0.01 0.00 -0.16 -0.04 2.99 2.78 3nekA1 ILE 391 H -0.22 0.63 0.30 -0.55 8.25 8.41 3nekA1 ILE 391 HA 0.03 0.31 1.01 -0.75 4.18 4.78 3nekA1 ILE 391 HB -0.04 -0.07 0.01 -0.04 1.89 1.75 3nekA1 ILE 391 HG12 0.09 0.08 -0.10 -0.04 1.49 1.52 3nekA1 ILE 391 HG13 0.03 -0.08 -0.47 -0.04 1.21 0.66 3nekA1 ILE 391 HG23 0.04 0.02 -0.21 -0.04 0.93 0.74 3nekA1 ILE 391 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.71 3nekA1 GLN 392 H 0.07 0.66 0.30 -0.55 8.47 8.95 3nekA1 GLN 392 HA -0.01 0.47 1.07 -0.75 4.36 5.14 3nekA1 GLN 392 HB2 0.03 -0.12 0.11 -0.04 2.15 2.13 3nekA1 GLN 392 HB3 0.03 0.01 -0.07 -0.04 2.02 1.95 3nekA1 GLN 392 HG2 -0.02 0.07 -0.17 -0.04 2.40 2.23 3nekA1 GLN 392 HG3 -0.03 -0.09 -0.41 -0.04 2.39 1.82 3nekA1 GLN 392 HE21 0.02 0.00 -0.14 -0.04 6.97 6.81 3nekA1 GLN 392 HE22 0.01 0.02 -0.17 -0.04 7.69 7.51 3nekA1 THR 393 H 0.05 0.46 0.30 -0.55 8.28 8.54 3nekA1 THR 393 HA 0.16 0.22 0.95 -0.75 4.39 4.96 3nekA1 THR 393 HB 0.13 0.19 0.10 -0.04 4.32 4.70 3nekA1 THR 393 HG23 0.13 -0.01 -0.15 -0.04 1.22 1.15 3nekA1 ILE 394 H 0.12 0.34 0.22 -0.55 8.25 8.38 3nekA1 ILE 394 HA 0.10 0.06 0.52 -0.75 4.18 4.09 3nekA1 ILE 394 HB 0.01 0.17 0.20 -0.04 1.89 2.23 3nekA1 ILE 394 HG12 0.10 -0.08 -0.09 -0.04 1.49 1.38 3nekA1 ILE 394 HG13 0.06 0.02 0.03 -0.04 1.21 1.28 3nekA1 ILE 394 HG23 0.10 -0.01 -0.08 -0.04 0.93 0.90 3nekA1 ILE 394 HD13 -0.03 0.03 -0.04 -0.04 0.88 0.79 3nekA1 CYS 395 H 0.10 0.70 0.49 -0.55 8.50 9.24 3nekA1 CYS 395 HA 0.11 0.02 0.74 -0.75 4.58 4.70 3nekA1 CYS 395 HB2 0.06 0.10 0.05 -0.04 2.97 3.13 3nekA1 CYS 395 HB3 0.04 -0.20 0.04 -0.04 2.97 2.82 3nekA1 ALA 396 H 0.12 0.11 0.19 -0.55 8.40 8.28 3nekA1 ALA 396 HA 0.14 0.15 0.48 -0.75 4.34 4.35 3nekA1 ALA 396 HB3 0.14 0.04 0.08 -0.04 1.41 1.62 3nekA1 VAL 397 H 0.03 0.07 -0.31 -0.55 8.24 7.48 3nekA1 VAL 397 HA 0.01 0.10 0.43 -0.75 4.13 3.91 3nekA1 VAL 397 HB -0.08 -0.04 0.01 -0.04 2.12 1.97 3nekA1 VAL 397 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 3nekA1 VAL 397 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.86 3nekA1 THR 398 H 0.09 0.43 -0.45 -0.55 8.28 7.80 3nekA1 THR 398 HA 0.06 0.10 0.55 -0.75 4.39 4.35 3nekA1 THR 398 HB 0.18 0.14 0.12 -0.04 4.32 4.72 3nekA1 THR 398 HG23 0.12 0.01 -0.06 -0.04 1.22 1.25 3nekA1 LEU 399 H 0.13 0.20 -0.13 -0.55 8.37 8.02 3nekA1 LEU 399 HA -0.08 0.06 0.43 -0.75 4.35 4.00 3nekA1 LEU 399 HB2 0.20 0.12 0.12 -0.04 1.64 2.04 3nekA1 LEU 399 HB3 0.34 0.01 -0.02 -0.04 1.64 1.93 3nekA1 LEU 399 HG 0.22 -0.05 0.05 -0.04 1.64 1.81 3nekA1 LEU 399 HD13 0.20 -0.00 -0.05 -0.04 0.93 1.04 3nekA1 LEU 399 HD23 0.19 0.02 -0.08 -0.04 0.89 0.98 3nekA1 ASP 400 H 0.12 0.37 -0.10 -0.55 8.40 8.25 3nekA1 ASP 400 HA 0.19 0.01 0.38 -0.75 4.63 4.46 3nekA1 ASP 400 HB2 0.05 0.14 0.09 -0.04 2.71 2.95 3nekA1 ASP 400 HB3 0.08 0.09 0.04 -0.04 2.70 2.87 3nekA1 GLY 401 H 0.06 0.23 -0.64 -0.55 8.43 7.53 3nekA1 GLY 401 HA2 0.05 0.08 0.38 -0.51 4.01 4.01 3nekA1 GLY 401 HA3 0.04 0.03 0.24 -0.51 4.01 3.81 3nekA1 ILE 402 H -0.05 0.55 0.04 -0.55 8.25 8.24 3nekA1 ILE 402 HA -0.08 0.09 0.47 -0.75 4.18 3.90 3nekA1 ILE 402 HB -0.42 0.02 0.14 -0.04 1.89 1.59 3nekA1 ILE 402 HG12 -0.09 0.04 -0.03 -0.04 1.49 1.37 3nekA1 ILE 402 HG13 -0.13 0.11 0.05 -0.04 1.21 1.19 3nekA1 ILE 402 HG23 -0.38 -0.00 -0.17 -0.04 0.93 0.34 3nekA1 ILE 402 HD13 -0.71 -0.04 -0.15 -0.04 0.88 -0.06 3nekA1 PHE 403 H -0.05 0.63 -0.09 -0.55 8.34 8.28 3nekA1 PHE 403 HA -0.04 -0.01 0.33 -0.75 4.62 4.14 3nekA1 PHE 403 HB2 -0.01 0.08 0.08 -0.04 3.15 3.25 3nekA1 PHE 403 HB3 -0.02 0.21 -0.01 -0.04 3.06 3.20 3nekA1 PHE 403 HD2 -0.03 0.04 -0.19 -0.04 7.28 7.06 3nekA1 PHE 403 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 3nekA1 PHE 403 HZ -0.03 -0.02 -0.08 -0.04 7.32 7.15 3nekA1 LEU 404 H 0.11 0.38 -0.31 -0.55 8.37 8.01 3nekA1 LEU 404 HA 0.06 -0.05 0.23 -0.75 4.35 3.83 3nekA1 LEU 404 HB2 0.06 0.11 0.15 -0.04 1.64 1.92 3nekA1 LEU 404 HB3 0.04 0.14 0.10 -0.04 1.64 1.88 3nekA1 LEU 404 HG 0.00 -0.04 -0.08 -0.04 1.64 1.48 3nekA1 LEU 404 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 3nekA1 LEU 404 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 3nekA1 ARG 405 H 0.01 0.45 -0.24 -0.55 8.46 8.13 3nekA1 ARG 405 HA -0.01 0.01 0.45 -0.75 4.34 4.03 3nekA1 ARG 405 HB2 -0.03 0.20 0.20 -0.04 1.90 2.22 3nekA1 ARG 405 HB3 -0.03 -0.10 -0.01 -0.04 1.80 1.61 3nekA1 ARG 405 HG2 -0.01 -0.08 0.05 -0.04 1.67 1.58 3nekA1 ARG 405 HG3 -0.00 0.09 0.04 -0.04 1.67 1.77 3nekA1 ARG 405 HD2 0.00 -0.02 -0.25 -0.04 3.22 2.91 3nekA1 ARG 405 HD3 -0.03 0.03 -0.10 -0.04 3.22 3.08 3nekA1 ASN 406 H 0.00 0.35 -0.49 -0.55 8.53 7.85 3nekA1 ASN 406 HA -0.02 0.12 0.74 -0.75 4.76 4.85 3nekA1 ASN 406 HB2 -0.00 0.06 0.07 -0.04 2.88 2.96 3nekA1 ASN 406 HB3 -0.01 -0.07 0.15 -0.04 2.79 2.82 3nekA1 ASN 406 HD21 -0.11 -0.13 -0.03 -0.04 7.03 6.71 3nekA1 ASN 406 HD22 -0.10 0.64 0.02 -0.04 7.74 8.26 3nekA1 SER 407 H 0.01 0.42 -0.51 -0.55 8.46 7.83 3nekA1 SER 407 HA 0.01 0.05 0.27 -0.75 4.49 4.06 3nekA1 SER 407 HB2 0.00 0.12 0.02 -0.04 3.95 4.04 3nekA1 SER 407 HB3 -0.00 -0.09 0.17 -0.04 3.93 3.97 3nekA1 VAL 408 H 0.07 0.63 -0.20 -0.55 8.24 8.18 3nekA1 VAL 408 HA 0.02 0.11 0.81 -0.75 4.13 4.33 3nekA1 VAL 408 HB 0.23 -0.05 0.04 -0.04 2.12 2.30 3nekA1 VAL 408 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 3nekA1 VAL 408 HG23 0.11 0.03 -0.30 -0.04 0.95 0.75 3nekA1 PRO 409 HA 0.03 0.08 0.56 -0.51 4.44 4.59 3nekA1 PRO 409 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 3nekA1 PRO 409 HB3 -0.00 0.05 0.05 -0.04 2.02 2.08 3nekA1 PRO 409 HG2 0.00 -0.08 0.12 -0.04 2.03 2.03 3nekA1 PRO 409 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 3nekA1 PRO 409 HD2 0.00 0.19 0.05 -0.04 3.68 3.88 3nekA1 PRO 409 HD3 0.00 0.12 -0.23 -0.04 3.65 3.51 3nekA1 LEU 410 H 0.04 0.24 0.20 -0.55 8.37 8.31 3nekA1 LEU 410 HA -0.06 0.29 0.90 -0.75 4.35 4.72 3nekA1 LEU 410 HB2 -0.02 0.05 0.10 -0.04 1.64 1.73 3nekA1 LEU 410 HB3 -0.04 -0.08 -0.13 -0.04 1.64 1.34 3nekA1 LEU 410 HG -0.23 0.04 -0.17 -0.04 1.64 1.25 3nekA1 LEU 410 HD13 -0.52 0.01 -0.30 -0.04 0.93 0.08 3nekA1 LEU 410 HD23 -0.28 -0.03 -0.18 -0.04 0.89 0.36 3nekA1 ILE 411 H -0.01 0.71 0.26 -0.55 8.25 8.65 3nekA1 ILE 411 HA 0.09 0.26 0.94 -0.75 4.18 4.72 3nekA1 ILE 411 HB 0.02 -0.09 0.10 -0.04 1.89 1.88 3nekA1 ILE 411 HG12 0.03 0.10 -0.06 -0.04 1.49 1.52 3nekA1 ILE 411 HG13 0.05 -0.04 -0.06 -0.04 1.21 1.12 3nekA1 ILE 411 HG23 0.09 0.03 -0.04 -0.04 0.93 0.97 3nekA1 ILE 411 HD13 0.09 0.02 -0.26 -0.04 0.88 0.69 3nekA1 PRO 412 HA 0.05 0.04 0.66 -0.51 4.44 4.69 3nekA1 PRO 412 HB2 -0.34 -0.02 0.02 -0.04 2.28 1.90 3nekA1 PRO 412 HB3 -0.24 -0.04 0.02 -0.04 2.02 1.72 3nekA1 PRO 412 HG2 -0.30 0.11 0.08 -0.04 2.03 1.88 3nekA1 PRO 412 HG3 -0.11 0.01 0.01 -0.04 2.03 1.90 3nekA1 PRO 412 HD2 -0.14 0.09 0.27 -0.04 3.68 3.86 3nekA1 PRO 412 HD3 0.03 0.44 0.29 -0.04 3.65 4.37 3nekA1 LYS 413 H 0.15 0.68 0.49 -0.55 8.42 9.19 3nekA1 LYS 413 HA -0.20 0.14 0.99 -0.75 4.32 4.50 3nekA1 LYS 413 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 3nekA1 LYS 413 HB3 -0.81 -0.06 0.01 -0.04 1.79 0.88 3nekA1 LYS 413 HG2 0.02 0.14 -0.10 -0.04 1.46 1.48 3nekA1 LYS 413 HG3 0.10 -0.02 -0.16 -0.04 1.46 1.34 3nekA1 LYS 413 HD2 -0.07 0.10 -0.37 -0.04 1.69 1.31 3nekA1 LYS 413 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.49 3nekA1 LYS 413 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 3nekA1 LYS 413 HE3 -0.23 -0.05 -0.02 -0.04 2.99 2.65 3nekA1 TYR 414 H 0.05 0.41 0.43 -0.55 8.29 8.64 3nekA1 TYR 414 HA -0.48 0.18 1.18 -0.75 4.56 4.68 3nekA1 TYR 414 HB2 -0.28 -0.02 -0.02 -0.04 3.06 2.70 3nekA1 TYR 414 HB3 -0.25 0.05 -0.03 -0.04 2.98 2.71 3nekA1 TYR 414 HD2 -0.23 -0.02 -0.15 -0.04 7.15 6.71 3nekA1 TYR 414 HE2 -0.14 0.04 -0.07 -0.04 6.85 6.64 3nekA1 GLY 415 H -0.38 0.63 0.44 -0.55 8.43 8.58 3nekA1 GLY 415 HA2 0.16 0.28 0.99 -0.51 4.01 4.94 3nekA1 GLY 415 HA3 -0.14 -0.09 0.46 -0.51 4.01 3.73 3nekA1 GLY 416 H 0.49 0.76 0.38 -0.55 8.43 9.51 3nekA1 GLY 416 HA2 0.17 -0.01 0.44 -0.51 4.01 4.10 3nekA1 GLY 416 HA3 0.14 0.27 0.66 -0.51 4.01 4.56 3nekA1 ILE 417 H -0.22 0.45 0.34 -0.55 8.25 8.28 3nekA1 ILE 417 HA -0.04 0.23 0.87 -0.75 4.18 4.49 3nekA1 ILE 417 HB -0.26 -0.12 0.16 -0.04 1.89 1.63 3nekA1 ILE 417 HG12 -0.08 0.07 -0.16 -0.04 1.49 1.27 3nekA1 ILE 417 HG13 -0.79 -0.11 -0.15 -0.04 1.21 0.11 3nekA1 ILE 417 HG23 -0.10 0.01 -0.21 -0.04 0.93 0.59 3nekA1 ILE 417 HD13 -0.19 0.02 -0.07 -0.04 0.88 0.60 3nekA1 LEU 418 H -0.09 1.00 0.40 -0.55 8.37 9.14 3nekA1 LEU 418 HA -0.52 0.12 0.86 -0.75 4.35 4.06 3nekA1 LEU 418 HB2 -0.31 0.03 -0.06 -0.04 1.64 1.26 3nekA1 LEU 418 HB3 -0.11 -0.02 -0.04 -0.04 1.64 1.43 3nekA1 LEU 418 HG -0.85 -0.04 -0.18 -0.04 1.64 0.53 3nekA1 LEU 418 HD13 -0.07 0.01 -0.19 -0.04 0.93 0.65 3nekA1 LEU 418 HD23 -0.41 0.03 -0.31 -0.04 0.89 0.15 3nekA1 GLU 419 H -0.19 0.78 0.37 -0.55 8.60 9.01 3nekA1 GLU 419 HA -0.04 0.22 0.95 -0.75 4.29 4.67 3nekA1 GLU 419 HB2 -0.09 -0.04 0.05 -0.04 2.09 1.97 3nekA1 GLU 419 HB3 -0.09 -0.07 0.14 -0.04 1.99 1.93 3nekA1 GLU 419 HG2 -0.05 0.06 -0.13 -0.04 2.34 2.17 3nekA1 GLU 419 HG3 -0.06 -0.03 -0.07 -0.04 2.34 2.14 3nekA1 ILE 420 H 0.07 0.80 0.24 -0.55 8.25 8.81 3nekA1 ILE 420 HA -0.09 0.23 0.96 -0.75 4.18 4.52 3nekA1 ILE 420 HB 0.12 0.02 0.11 -0.04 1.89 2.10 3nekA1 ILE 420 HG12 -0.18 0.01 -0.06 -0.04 1.49 1.22 3nekA1 ILE 420 HG13 -0.19 0.03 -0.20 -0.04 1.21 0.81 3nekA1 ILE 420 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.74 3nekA1 ILE 420 HD13 -0.21 -0.00 -0.25 -0.04 0.88 0.38 3nekA1 THR 421 H -0.05 0.25 0.05 -0.55 8.28 7.97 3nekA1 THR 421 HA -0.02 0.21 0.86 -0.75 4.39 4.70 3nekA1 THR 421 HB -0.03 -0.12 0.18 -0.04 4.32 4.31 3nekA1 THR 421 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.11 3nekA1 GLU 422 H -0.02 0.09 0.12 -0.55 8.60 8.25 3nekA1 GLU 422 HA -0.02 0.14 0.36 -0.75 4.29 4.02 3nekA1 GLU 422 HB2 -0.01 0.02 0.13 -0.04 2.09 2.18 3nekA1 GLU 422 HB3 -0.02 -0.09 0.11 -0.04 1.99 1.95 3nekA1 GLU 422 HG2 -0.01 0.06 -0.13 -0.04 2.34 2.21 3nekA1 GLU 422 HG3 -0.01 0.03 0.04 -0.04 2.34 2.35 3nekA1 ASP 423 H -0.03 -0.06 -0.17 -0.55 8.40 7.59 3nekA1 ASP 423 HA -0.02 0.11 0.50 -0.75 4.63 4.47 3nekA1 ASP 423 HB2 -0.03 -0.08 0.11 -0.04 2.71 2.67 3nekA1 ASP 423 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 3nekA1 LYS 424 H -0.04 -0.04 -0.04 -0.55 8.42 7.74 3nekA1 LYS 424 HA -0.05 0.33 1.00 -0.75 4.32 4.84 3nekA1 LYS 424 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.79 3nekA1 LYS 424 HB3 -0.03 0.00 -0.16 -0.04 1.79 1.57 3nekA1 LYS 424 HG2 -0.06 0.00 -0.22 -0.04 1.46 1.14 3nekA1 LYS 424 HG3 -0.05 0.02 -0.15 -0.04 1.46 1.24 3nekA1 LYS 424 HD2 -0.03 -0.10 -0.06 -0.04 1.69 1.46 3nekA1 LYS 424 HD3 -0.04 0.00 -0.07 -0.04 1.68 1.54 3nekA1 LYS 424 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 3nekA1 LYS 424 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 3nekA1 GLU 425 H -0.13 0.17 0.09 -0.55 8.60 8.18 3nekA1 GLU 425 HA -0.28 0.38 0.92 -0.75 4.29 4.56 3nekA1 GLU 425 HB2 -0.44 -0.09 0.16 -0.04 2.09 1.68 3nekA1 GLU 425 HB3 -1.10 -0.01 0.01 -0.04 1.99 0.86 3nekA1 GLU 425 HG2 -0.27 0.04 -0.01 -0.04 2.34 2.05 3nekA1 GLU 425 HG3 -0.17 0.12 -0.42 -0.04 2.34 1.83 3nekA1 ARG 426 H -0.22 0.60 0.27 -0.55 8.46 8.55 3nekA1 ARG 426 HA -0.00 0.08 0.85 -0.75 4.34 4.51 3nekA1 ARG 426 HB2 0.01 0.14 -0.08 -0.04 1.90 1.92 3nekA1 ARG 426 HB3 -0.04 -0.05 -0.33 -0.04 1.80 1.34 3nekA1 ARG 426 HG2 -0.08 -0.04 -0.08 -0.04 1.67 1.42 3nekA1 ARG 426 HG3 -0.05 0.02 -0.33 -0.04 1.67 1.27 3nekA1 ARG 426 HD2 -0.02 0.03 -0.12 -0.04 3.22 3.07 3nekA1 ARG 426 HD3 -0.04 -0.07 -0.13 -0.04 3.22 2.94 3nekA1 PHE 427 H 0.29 0.70 0.31 -0.55 8.34 9.09 3nekA1 PHE 427 HA -0.02 0.19 0.95 -0.75 4.62 4.98 3nekA1 PHE 427 HB2 -0.04 0.11 0.14 -0.04 3.15 3.32 3nekA1 PHE 427 HB3 -0.08 -0.08 -0.13 -0.04 3.06 2.73 3nekA1 PHE 427 HD2 0.09 0.05 -0.10 -0.04 7.28 7.27 3nekA1 PHE 427 HE2 0.26 0.02 -0.24 -0.04 7.38 7.39 3nekA1 PHE 427 HZ 0.25 0.06 -0.41 -0.04 7.32 7.17 3nekA1 ILE 428 H -0.03 0.50 0.32 -0.55 8.25 8.48 3nekA1 ILE 428 HA -0.02 0.21 0.90 -0.75 4.18 4.52 3nekA1 ILE 428 HB -0.06 -0.01 0.08 -0.04 1.89 1.86 3nekA1 ILE 428 HG12 -0.10 0.03 -0.04 -0.04 1.49 1.35 3nekA1 ILE 428 HG13 -0.13 -0.01 -0.05 -0.04 1.21 0.98 3nekA1 ILE 428 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 3nekA1 ILE 428 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.70 3nekA1 ASP 429 H -0.06 0.18 0.17 -0.55 8.40 8.15 3nekA1 ASP 429 HA -0.08 0.13 0.55 -0.75 4.63 4.48 3nekA1 ASP 429 HB2 -0.31 -0.05 -0.11 -0.04 2.71 2.19 3nekA1 ASP 429 HB3 -0.47 -0.02 -0.05 -0.04 2.70 2.12 3nekA1 ILE 430 H -0.02 0.28 0.17 -0.55 8.25 8.13 3nekA1 ILE 430 HA 0.08 0.22 1.01 -0.75 4.18 4.74 3nekA1 ILE 430 HB -0.17 0.00 -0.10 -0.04 1.89 1.59 3nekA1 ILE 430 HG12 -0.22 -0.01 -0.14 -0.04 1.49 1.09 3nekA1 ILE 430 HG13 -0.18 -0.01 -0.09 -0.04 1.21 0.89 3nekA1 ILE 430 HG23 -0.30 -0.01 -0.35 -0.04 0.93 0.23 3nekA1 ILE 430 HD13 -0.77 0.00 -0.14 -0.04 0.88 -0.06 3nekA1 ILE 431 H 0.12 0.83 0.43 -0.55 8.25 9.08 3nekA1 ILE 431 HA 0.04 0.12 0.73 -0.75 4.18 4.31 3nekA1 ILE 431 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 3nekA1 ILE 431 HG12 -0.01 0.02 0.07 -0.04 1.49 1.53 3nekA1 ILE 431 HG13 0.14 0.10 -0.30 -0.04 1.21 1.11 3nekA1 ILE 431 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 3nekA1 ILE 431 HD13 -0.30 -0.00 -0.05 -0.04 0.88 0.48 3nekA1 GLY 432 H 0.03 0.16 0.15 -0.55 8.43 8.23 3nekA1 GLY 432 HA2 -0.05 0.26 0.94 -0.51 4.01 4.66 3nekA1 GLY 432 HA3 0.05 0.01 0.39 -0.51 4.01 3.96 3nekA1 TYR 433 H -0.26 0.61 0.26 -0.55 8.29 8.35 3nekA1 TYR 433 HA -0.06 0.09 0.50 -0.75 4.56 4.34 3nekA1 TYR 433 HB2 -0.15 0.16 0.01 -0.04 3.06 3.05 3nekA1 TYR 433 HB3 -0.14 -0.03 -0.10 -0.04 2.98 2.68 3nekA1 TYR 433 HD2 -0.10 0.05 -0.43 -0.04 7.15 6.63 3nekA1 TYR 433 HE2 -0.06 -0.04 -0.09 -0.04 6.85 6.62 3nekA1 ASP 434 H -0.01 0.18 -0.01 -0.55 8.40 8.01 3nekA1 ASP 434 HA -0.00 0.05 0.34 -0.75 4.63 4.26 3nekA1 ASP 434 HB2 0.00 0.04 -0.00 -0.04 2.71 2.71 3nekA1 ASP 434 HB3 -0.01 0.07 0.13 -0.04 2.70 2.85 3nekA1 GLY 435 H 0.01 0.10 -0.37 -0.55 8.43 7.63 3nekA1 GLY 435 HA2 0.01 0.23 0.86 -0.51 4.01 4.61 3nekA1 GLY 435 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 3nekA1 SER 436 H 0.02 0.34 -0.05 -0.55 8.46 8.23 3nekA1 SER 436 HA 0.01 0.20 1.03 -0.75 4.49 4.97 3nekA1 SER 436 HB2 0.01 0.09 0.13 -0.04 3.95 4.14 3nekA1 SER 436 HB3 -0.00 -0.12 0.11 -0.04 3.93 3.88 3nekA1 SER 437 H 0.01 0.16 0.16 -0.55 8.46 8.24 3nekA1 SER 437 HA 0.02 0.19 0.90 -0.75 4.49 4.85 3nekA1 SER 437 HB2 0.01 0.10 0.20 -0.04 3.95 4.22 3nekA1 SER 437 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.88 3nekA1 LEU 438 H 0.01 0.04 -0.12 -0.55 8.37 7.76 3nekA1 LEU 438 HA 0.02 0.26 0.95 -0.75 4.35 4.82 3nekA1 LEU 438 HB2 -0.02 -0.05 -0.06 -0.04 1.64 1.47 3nekA1 LEU 438 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 3nekA1 LEU 438 HG -0.00 -0.06 -0.19 -0.04 1.64 1.35 3nekA1 LEU 438 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.82 3nekA1 LEU 438 HD23 0.00 0.03 0.00 -0.04 0.89 0.89 3nekA1 ASP 439 H 0.04 0.19 0.11 -0.55 8.40 8.19 3nekA1 ASP 439 HA 0.08 0.22 0.75 -0.75 4.63 4.92 3nekA1 ASP 439 HB2 0.10 0.15 0.11 -0.04 2.71 3.02 3nekA1 ASP 439 HB3 0.08 -0.06 0.16 -0.04 2.70 2.83 3nekA1 PRO 440 HA -0.10 0.10 0.33 -0.51 4.44 4.26 3nekA1 PRO 440 HB2 -0.05 -0.03 -0.04 -0.04 2.28 2.12 3nekA1 PRO 440 HB3 0.07 0.15 0.05 -0.04 2.02 2.25 3nekA1 PRO 440 HG2 -0.30 0.01 0.07 -0.04 2.03 1.78 3nekA1 PRO 440 HG3 -0.09 0.09 -0.03 -0.04 2.03 1.95 3nekA1 PRO 440 HD2 0.11 0.05 0.18 -0.04 3.68 3.97 3nekA1 PRO 440 HD3 0.11 0.42 0.27 -0.04 3.65 4.41 3nekA1 HIS 441 H 0.03 0.13 -0.29 -0.55 8.41 7.74 3nekA1 HIS 441 HA 0.29 0.12 0.35 -0.75 4.63 4.65 3nekA1 HIS 441 HB2 0.18 0.00 -0.02 -0.04 3.26 3.38 3nekA1 HIS 441 HB3 0.22 0.05 0.00 -0.04 3.20 3.43 3nekA1 HIS 441 HD2 0.32 0.06 -0.15 -0.04 6.97 7.17 3nekA1 HIS 441 HE1 0.22 0.01 -0.16 -0.04 7.75 7.78 3nekA1 GLU 442 H 0.12 0.26 -0.38 -0.55 8.60 8.06 3nekA1 GLU 442 HA 0.10 0.15 0.69 -0.75 4.29 4.48 3nekA1 GLU 442 HB2 0.00 0.07 0.07 -0.04 2.09 2.19 3nekA1 GLU 442 HB3 0.05 -0.08 0.06 -0.04 1.99 1.98 3nekA1 GLU 442 HG2 0.02 0.18 0.10 -0.04 2.34 2.60 3nekA1 GLU 442 HG3 0.02 0.04 -0.33 -0.04 2.34 2.03 3nekA1 VAL 443 H -0.01 0.23 -0.24 -0.55 8.24 7.67 3nekA1 VAL 443 HA -0.01 0.09 0.47 -0.75 4.13 3.93 3nekA1 VAL 443 HB -0.53 0.14 0.12 -0.04 2.12 1.82 3nekA1 VAL 443 HG13 -0.41 -0.00 -0.09 -0.04 0.97 0.43 3nekA1 VAL 443 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.78 3nekA1 PHE 444 H 0.14 0.32 -0.15 -0.55 8.34 8.10 3nekA1 PHE 444 HA 0.34 0.17 0.63 -0.75 4.62 5.01 3nekA1 PHE 444 HB2 0.22 0.01 -0.09 -0.04 3.15 3.26 3nekA1 PHE 444 HB3 0.17 -0.02 -0.03 -0.04 3.06 3.13 3nekA1 PHE 444 HD2 0.09 0.01 -0.18 -0.04 7.28 7.16 3nekA1 PHE 444 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 3nekA1 PHE 444 HZ -0.01 0.02 -0.26 -0.04 7.32 7.03 3nekA1 PHE 445 H 0.37 0.21 -0.61 -0.55 8.34 7.76 3nekA1 PHE 445 HA 0.11 0.00 0.30 -0.75 4.62 4.27 3nekA1 PHE 445 HB2 0.09 0.17 0.20 -0.04 3.15 3.57 3nekA1 PHE 445 HB3 0.05 0.04 0.06 -0.04 3.06 3.17 3nekA1 PHE 445 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 3nekA1 PHE 445 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 3nekA1 PHE 445 HZ -0.02 0.07 -0.22 -0.04 7.32 7.10 3nekA1 ASN 446 H 0.10 0.14 -0.27 -0.55 8.53 7.96 3nekA1 ASN 446 HA -0.30 0.21 0.64 -0.75 4.76 4.55 3nekA1 ASN 446 HB2 -0.46 0.01 0.01 -0.04 2.88 2.40 3nekA1 ASN 446 HB3 -0.34 0.01 0.10 -0.04 2.79 2.52 3nekA1 ASN 446 HD21 0.07 0.00 0.01 -0.04 7.03 7.07 3nekA1 ASN 446 HD22 -0.06 0.00 0.01 -0.04 7.74 7.65 3nekA1 PHE 447 H 0.18 0.29 -0.36 -0.55 8.34 7.89 3nekA1 PHE 447 HA -0.03 0.18 0.72 -0.75 4.62 4.75 3nekA1 PHE 447 HB2 0.11 0.02 0.03 -0.04 3.15 3.27 3nekA1 PHE 447 HB3 0.02 -0.03 0.13 -0.04 3.06 3.14 3nekA1 PHE 447 HD2 0.09 0.00 -0.02 -0.04 7.28 7.32 3nekA1 PHE 447 HE2 0.04 0.05 -0.01 -0.04 7.38 7.42 3nekA1 PHE 447 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.27 3nekA1 VAL 448 H -0.10 0.31 -0.39 -0.55 8.24 7.51 3nekA1 VAL 448 HA -0.10 0.04 0.75 -0.75 4.13 4.06 3nekA1 VAL 448 HB -0.07 0.17 -0.01 -0.04 2.12 2.17 3nekA1 VAL 448 HG13 -0.16 0.02 -0.06 -0.04 0.97 0.72 3nekA1 VAL 448 HG23 0.00 -0.03 -0.34 -0.04 0.95 0.54 3nekA1 ASP 449 H -0.25 0.11 0.25 -0.55 8.40 7.96 3nekA1 ASP 449 HA -0.20 0.33 0.95 -0.75 4.63 4.96 3nekA1 ASP 449 HB2 -0.15 0.08 0.13 -0.04 2.71 2.73 3nekA1 ASP 449 HB3 -0.14 0.08 -0.11 -0.04 2.70 2.49 3nekA1 CYS 450 H -0.40 0.27 0.20 -0.55 8.50 8.02 3nekA1 CYS 450 HA -1.01 0.08 0.27 -0.75 4.58 3.17 3nekA1 CYS 450 HB2 -0.16 0.04 -0.16 -0.04 2.97 2.65 3nekA1 CYS 450 HB3 -0.06 0.07 0.20 -0.04 2.97 3.14 3nekA1 GLU 451 H -0.53 -0.31 -0.23 -0.55 8.60 6.98 3nekA1 GLU 451 HA -0.05 0.23 0.56 -0.75 4.29 4.27 3nekA1 GLU 451 HB2 -0.12 0.16 -0.09 -0.04 2.09 2.00 3nekA1 GLU 451 HB3 -0.14 -0.13 0.02 -0.04 1.99 1.70 3nekA1 GLU 451 HG2 -0.04 -0.02 -0.07 -0.04 2.34 2.18 3nekA1 GLU 451 HG3 -0.03 0.06 0.08 -0.04 2.34 2.41 3nekA1 LYS 452 H -0.29 -0.12 0.14 -0.55 8.42 7.60 3nekA1 LYS 452 HA -0.02 0.43 0.96 -0.75 4.32 4.93 3nekA1 LYS 452 HB2 -0.12 -0.03 0.04 -0.04 1.87 1.72 3nekA1 LYS 452 HB3 -0.06 0.00 0.05 -0.04 1.79 1.74 3nekA1 LYS 452 HG2 -0.10 -0.08 -0.08 -0.04 1.46 1.16 3nekA1 LYS 452 HG3 -0.08 0.01 0.00 -0.04 1.46 1.35 3nekA1 LYS 452 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 3nekA1 LYS 452 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 3nekA1 LYS 452 HE2 -0.02 0.24 -0.17 -0.04 2.99 2.99 3nekA1 LYS 452 HE3 -0.04 -0.02 -0.15 -0.04 2.99 2.73 3nekA1 THR 453 H -0.42 -0.14 0.21 -0.55 8.28 7.37 3nekA1 THR 453 HA -0.11 0.49 1.15 -0.75 4.39 5.16 3nekA1 THR 453 HB -0.12 0.07 -0.00 -0.04 4.32 4.22 3nekA1 THR 453 HG23 -0.09 0.00 -0.14 -0.04 1.22 0.95 3nekA1 PHE 454 H 0.06 0.75 0.39 -0.55 8.34 8.98 3nekA1 PHE 454 HA -0.08 0.05 0.95 -0.75 4.62 4.79 3nekA1 PHE 454 HB2 -0.10 0.01 -0.04 -0.04 3.15 2.98 3nekA1 PHE 454 HB3 -0.08 0.12 0.01 -0.04 3.06 3.07 3nekA1 PHE 454 HD2 -0.10 0.06 -0.15 -0.04 7.28 7.05 3nekA1 PHE 454 HE2 -0.08 0.16 -0.29 -0.04 7.38 7.13 3nekA1 PHE 454 HZ -0.07 0.17 -0.30 -0.04 7.32 7.08 3nekA1 LEU 455 H 0.03 0.10 0.18 -0.55 8.37 8.14 3nekA1 LEU 455 HA 0.05 0.18 0.83 -0.75 4.35 4.66 3nekA1 LEU 455 HB2 -0.13 -0.04 0.12 -0.04 1.64 1.54 3nekA1 LEU 455 HB3 -0.62 -0.08 0.05 -0.04 1.64 0.95 3nekA1 LEU 455 HG 0.04 -0.02 -0.03 -0.04 1.64 1.58 3nekA1 LEU 455 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.96 3nekA1 LEU 455 HD23 0.30 0.00 -0.19 -0.04 0.89 0.96 3nekA1 ALA 456 H 0.28 0.55 0.45 -0.55 8.40 9.12 3nekA1 ALA 456 HA 0.19 0.30 1.35 -0.75 4.34 5.43 3nekA1 ALA 456 HB3 0.15 0.02 -0.14 -0.04 1.41 1.40 3nekA1 GLY 457 H 0.34 0.66 0.35 -0.55 8.43 9.23 3nekA1 GLY 457 HA2 0.37 0.19 1.14 -0.51 4.01 5.21 3nekA1 GLY 457 HA3 0.35 -0.07 0.39 -0.51 4.01 4.16 3nekA1 PHE 458 H 0.29 0.74 0.46 -0.55 8.34 9.27 3nekA1 PHE 458 HA 0.09 0.25 1.06 -0.75 4.62 5.26 3nekA1 PHE 458 HB2 -0.27 0.01 -0.04 -0.04 3.15 2.80 3nekA1 PHE 458 HB3 0.07 -0.20 0.22 -0.04 3.06 3.11 3nekA1 PHE 458 HD2 0.04 -0.07 -0.15 -0.04 7.28 7.07 3nekA1 PHE 458 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.25 3nekA1 PHE 458 HZ -0.01 0.01 -0.06 -0.04 7.32 7.21 3nekA1 ARG 459 H -0.37 0.91 0.42 -0.55 8.46 8.87 3nekA1 ARG 459 HA -0.02 0.15 1.06 -0.75 4.34 4.78 3nekA1 ARG 459 HB2 -0.12 0.09 0.05 -0.04 1.90 1.87 3nekA1 ARG 459 HB3 -0.13 0.05 -0.10 -0.04 1.80 1.58 3nekA1 ARG 459 HG2 -0.03 0.03 -0.20 -0.04 1.67 1.43 3nekA1 ARG 459 HG3 -0.01 0.00 -0.28 -0.04 1.67 1.34 3nekA1 ARG 459 HD2 0.11 -0.07 -0.38 -0.04 3.22 2.84 3nekA1 ARG 459 HD3 0.05 0.02 -0.22 -0.04 3.22 3.03 3nekA1 GLU 460 H -0.06 0.56 0.30 -0.55 8.60 8.85 3nekA1 GLU 460 HA -0.13 0.35 0.91 -0.75 4.29 4.67 3nekA1 GLU 460 HB2 0.00 -0.01 0.08 -0.04 2.09 2.13 3nekA1 GLU 460 HB3 -0.01 0.04 -0.13 -0.04 1.99 1.84 3nekA1 GLU 460 HG2 0.06 0.09 -0.09 -0.04 2.34 2.37 3nekA1 GLU 460 HG3 0.14 -0.04 -0.25 -0.04 2.34 2.15 3nekA1 VAL 461 H -0.10 0.73 0.23 -0.55 8.24 8.55 3nekA1 VAL 461 HA -0.04 0.22 0.88 -0.75 4.13 4.44 3nekA1 VAL 461 HB -0.17 -0.06 -0.11 -0.04 2.12 1.75 3nekA1 VAL 461 HG13 -0.11 0.03 -0.13 -0.04 0.97 0.72 3nekA1 VAL 461 HG23 -0.07 0.09 -0.10 -0.04 0.95 0.83 3nekA1 HIS 462 H 0.08 0.18 0.13 -0.55 8.41 8.25 3nekA1 HIS 462 HA -0.02 0.26 0.66 -0.75 4.63 4.77 3nekA1 HIS 462 HB2 -0.02 0.07 0.15 -0.04 3.26 3.42 3nekA1 HIS 462 HB3 -0.02 -0.12 0.12 -0.04 3.20 3.13 3nekA1 HIS 462 HD2 -0.01 0.03 0.05 -0.04 6.97 6.99 3nekA1 HIS 462 HE1 -0.01 -0.01 0.09 -0.04 7.75 7.77 3nekA1 ARG 463 H -0.37 0.40 0.33 -0.55 8.46 8.27 3nekA1 ARG 463 HA -0.02 0.14 0.26 -0.75 4.34 3.97 3nekA1 ARG 463 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.91 3nekA1 ARG 463 HB3 -0.10 0.07 0.08 -0.04 1.80 1.81 3nekA1 ARG 463 HG2 -0.13 0.08 0.15 -0.04 1.67 1.73 3nekA1 ARG 463 HG3 0.09 -0.11 0.06 -0.04 1.67 1.67 3nekA1 ARG 463 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 3nekA1 ARG 463 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.17 3nekA1 VAL 464 H 0.38 0.10 -0.07 -0.55 8.24 8.10 3nekA1 VAL 464 HA 0.05 0.11 0.56 -0.75 4.13 4.10 3nekA1 VAL 464 HB 0.01 0.03 0.06 -0.04 2.12 2.18 3nekA1 VAL 464 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 3nekA1 VAL 464 HG23 0.11 0.00 0.07 -0.04 0.95 1.09 3nekA1 ALA 465 H 0.09 0.14 -0.26 -0.55 8.40 7.83 3nekA1 ALA 465 HA 0.01 0.08 0.48 -0.75 4.34 4.15 3nekA1 ALA 465 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 3nekA1 ARG 466 H 0.02 0.25 -0.59 -0.55 8.46 7.59 3nekA1 ARG 466 HA -0.04 0.05 0.28 -0.75 4.34 3.88 3nekA1 ARG 466 HB2 -0.02 0.06 0.06 -0.04 1.90 1.96 3nekA1 ARG 466 HB3 -0.01 0.07 0.04 -0.04 1.80 1.86 3nekA1 ARG 466 HG2 -0.05 -0.05 -0.00 -0.04 1.67 1.53 3nekA1 ARG 466 HG3 -0.04 0.07 -0.05 -0.04 1.67 1.61 3nekA1 ARG 466 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.08 3nekA1 ARG 466 HD3 -0.01 -0.06 -0.30 -0.04 3.22 2.80 3nekA1 GLU 467 H 0.01 0.28 -0.23 -0.55 8.60 8.11 3nekA1 GLU 467 HA 0.01 0.08 0.49 -0.75 4.29 4.11 3nekA1 GLU 467 HB2 0.01 0.09 0.14 -0.04 2.09 2.28 3nekA1 GLU 467 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 3nekA1 GLU 467 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 3nekA1 GLU 467 HG3 0.01 0.05 0.06 -0.04 2.34 2.41 3nekA1 LYS 468 H 0.01 0.19 -0.11 -0.55 8.42 7.95 3nekA1 LYS 468 HA 0.02 0.01 0.44 -0.75 4.32 4.04 3nekA1 LYS 468 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 3nekA1 LYS 468 HB3 0.02 0.15 0.13 -0.04 1.79 2.05 3nekA1 LYS 468 HG2 0.03 0.17 -0.07 -0.04 1.46 1.55 3nekA1 LYS 468 HG3 0.05 -0.08 -0.11 -0.04 1.46 1.27 3nekA1 LYS 468 HD2 0.01 -0.10 0.05 -0.04 1.69 1.61 3nekA1 LYS 468 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3nekA1 LYS 468 HE2 0.01 0.48 0.08 -0.04 2.99 3.52 3nekA1 LYS 468 HE3 0.01 -0.12 0.03 -0.04 2.99 2.87 3nekA1 LEU 469 H 0.01 0.43 -0.33 -0.55 8.37 7.94 3nekA1 LEU 469 HA 0.17 0.04 0.34 -0.75 4.35 4.14 3nekA1 LEU 469 HB2 -0.08 0.11 0.01 -0.04 1.64 1.64 3nekA1 LEU 469 HB3 -0.05 0.16 0.06 -0.04 1.64 1.77 3nekA1 LEU 469 HG -0.57 -0.02 -0.06 -0.04 1.64 0.95 3nekA1 LEU 469 HD13 -0.32 -0.00 -0.14 -0.04 0.93 0.43 3nekA1 LEU 469 HD23 -0.09 -0.02 -0.24 -0.04 0.89 0.49 3nekA1 GLU 470 H 0.02 0.46 -0.16 -0.55 8.60 8.37 3nekA1 GLU 470 HA 0.05 0.03 0.45 -0.75 4.29 4.07 3nekA1 GLU 470 HB2 0.02 0.13 0.16 -0.04 2.09 2.36 3nekA1 GLU 470 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 3nekA1 GLU 470 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 3nekA1 GLU 470 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 3nekA1 GLU 471 H 0.03 0.41 -0.22 -0.55 8.60 8.28 3nekA1 GLU 471 HA 0.02 0.03 0.50 -0.75 4.29 4.08 3nekA1 GLU 471 HB2 0.02 0.09 0.13 -0.04 2.09 2.28 3nekA1 GLU 471 HB3 0.02 0.10 0.11 -0.04 1.99 2.17 3nekA1 GLU 471 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3nekA1 GLU 471 HG3 0.00 -0.02 0.00 -0.04 2.34 2.28 3nekA1 VAL 472 H 0.06 0.64 -0.06 -0.55 8.24 8.32 3nekA1 VAL 472 HA -0.04 0.01 0.41 -0.75 4.13 3.75 3nekA1 VAL 472 HB 0.14 0.11 0.13 -0.04 2.12 2.46 3nekA1 VAL 472 HG13 -0.23 -0.02 -0.16 -0.04 0.97 0.52 3nekA1 VAL 472 HG23 0.01 0.02 0.03 -0.04 0.95 0.98 3nekA1 LEU 473 H 0.10 0.53 -0.20 -0.55 8.37 8.25 3nekA1 LEU 473 HA -0.05 -0.00 0.43 -0.75 4.35 3.98 3nekA1 LEU 473 HB2 0.25 0.03 0.07 -0.04 1.64 1.95 3nekA1 LEU 473 HB3 0.10 0.08 0.15 -0.04 1.64 1.92 3nekA1 LEU 473 HG 0.07 0.02 -0.25 -0.04 1.64 1.44 3nekA1 LEU 473 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 3nekA1 LEU 473 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.86 3nekA1 LYS 474 H 0.02 0.49 -0.22 -0.55 8.42 8.16 3nekA1 LYS 474 HA 0.03 0.01 0.43 -0.75 4.32 4.03 3nekA1 LYS 474 HB2 0.02 0.06 0.15 -0.04 1.87 2.07 3nekA1 LYS 474 HB3 0.01 0.10 0.16 -0.04 1.79 2.02 3nekA1 LYS 474 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.37 3nekA1 LYS 474 HG3 0.02 0.01 -0.09 -0.04 1.46 1.36 3nekA1 LYS 474 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 3nekA1 LYS 474 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3nekA1 LYS 474 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 3nekA1 LYS 474 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 3nekA1 LYS 475 H -0.02 0.42 -0.18 -0.55 8.42 8.08 3nekA1 LYS 475 HA -0.02 0.03 0.45 -0.75 4.32 4.03 3nekA1 LYS 475 HB2 -0.06 0.09 0.13 -0.04 1.87 1.99 3nekA1 LYS 475 HB3 -0.06 -0.05 -0.07 -0.04 1.79 1.56 3nekA1 LYS 475 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 3nekA1 LYS 475 HG3 -0.02 0.06 0.03 -0.04 1.46 1.49 3nekA1 LYS 475 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 3nekA1 LYS 475 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 3nekA1 LYS 475 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 3nekA1 LYS 475 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3nekA1 LEU 476 H -0.11 0.38 -0.30 -0.55 8.37 7.79 3nekA1 LEU 476 HA -0.26 -0.03 0.38 -0.75 4.35 3.69 3nekA1 LEU 476 HB2 -0.38 0.03 0.07 -0.04 1.64 1.32 3nekA1 LEU 476 HB3 -0.23 0.11 0.17 -0.04 1.64 1.65 3nekA1 LEU 476 HG -1.00 -0.01 -0.29 -0.04 1.64 0.30 3nekA1 LEU 476 HD13 -1.35 -0.02 -0.07 -0.04 0.93 -0.55 3nekA1 LEU 476 HD23 -0.47 -0.02 -0.08 -0.04 0.89 0.28 3nekA1 ASN 477 H -0.01 0.44 -0.19 -0.55 8.53 8.23 3nekA1 ASN 477 HA 0.11 -0.00 0.30 -0.75 4.76 4.41 3nekA1 ASN 477 HB2 0.07 0.15 -0.18 -0.04 2.88 2.87 3nekA1 ASN 477 HB3 0.16 0.07 0.05 -0.04 2.79 3.02 3nekA1 ASN 477 HD21 0.09 -0.07 0.02 -0.04 7.03 7.02 3nekA1 ASN 477 HD22 0.10 0.02 0.02 -0.04 7.74 7.84 3nekA1 TRP 478 H 0.22 0.19 -0.04 -0.55 7.97 7.80 3nekA1 TRP 478 HA 0.07 0.13 0.96 -0.75 4.62 5.02 3nekA1 TRP 478 HB2 -0.03 -0.05 -0.07 -0.04 3.23 3.04 3nekA1 TRP 478 HB3 0.02 0.08 -0.06 -0.04 3.23 3.22 3nekA1 TRP 478 HD1 0.04 0.39 -0.28 -0.04 7.22 7.33 3nekA1 TRP 478 HE1 -0.12 0.03 -0.02 -0.04 10.20 10.04 3nekA1 TRP 478 HE3 -0.10 -0.01 -0.10 -0.04 7.59 7.34 3nekA1 TRP 478 HZ2 -1.98 -0.00 -0.12 -0.04 7.44 5.30 3nekA1 TRP 478 HZ3 -0.21 -0.09 -0.14 -0.04 7.13 6.66 3nekA1 TRP 478 HH2 -0.76 -0.07 -0.12 -0.04 7.19 6.21 3nekA1 ASN 479 H 0.16 0.10 0.11 -0.55 8.53 8.36 3nekA1 ASN 479 HA 0.11 0.08 0.62 -0.75 4.76 4.81 3nekA1 ASN 479 HB2 0.09 -0.03 0.06 -0.04 2.88 2.95 3nekA1 ASN 479 HB3 0.04 0.11 -0.02 -0.04 2.79 2.88 3nekA1 ASN 479 HD21 -0.06 0.31 0.02 -0.04 7.03 7.27 3nekA1 ASN 479 HD22 -0.02 0.12 -0.27 -0.04 7.74 7.53 3nekA1 GLY 480 H 0.07 0.20 0.07 -0.55 8.43 8.23 3nekA1 GLY 480 HA2 0.06 0.12 0.20 -0.51 4.01 3.88 3nekA1 GLY 480 HA3 0.14 0.05 0.68 -0.51 4.01 4.37 3nekA1 ILE 481 H 0.11 0.21 0.05 -0.55 8.25 8.08 3nekA1 ILE 481 HA 0.07 0.12 0.91 -0.75 4.18 4.52 3nekA1 ILE 481 HB 0.09 0.03 0.09 -0.04 1.89 2.06 3nekA1 ILE 481 HG12 0.11 0.02 -0.10 -0.04 1.49 1.48 3nekA1 ILE 481 HG13 0.10 -0.02 -0.12 -0.04 1.21 1.13 3nekA1 ILE 481 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 3nekA1 ILE 481 HD13 0.22 -0.03 -0.13 -0.04 0.88 0.91 3nekA1 LYS 482 H 0.04 0.65 0.39 -0.55 8.42 8.95 3nekA1 LYS 482 HA 0.02 0.16 0.71 -0.75 4.32 4.46 3nekA1 LYS 482 HB2 0.01 0.04 -0.05 -0.04 1.87 1.84 3nekA1 LYS 482 HB3 0.08 -0.02 0.03 -0.04 1.79 1.85 3nekA1 LYS 482 HG2 0.10 -0.04 -0.11 -0.04 1.46 1.37 3nekA1 LYS 482 HG3 0.16 -0.03 -0.18 -0.04 1.46 1.37 3nekA1 LYS 482 HD2 -0.03 0.05 0.02 -0.04 1.69 1.68 3nekA1 LYS 482 HD3 -0.11 0.02 -0.06 -0.04 1.68 1.48 3nekA1 LYS 482 HE2 0.03 -0.02 0.05 -0.04 2.99 3.01 3nekA1 LYS 482 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 3nekA1 ALA 483 H -0.01 0.29 0.23 -0.55 8.40 8.35 3nekA1 ALA 483 HA -0.01 0.14 0.50 -0.75 4.34 4.21 3nekA1 ALA 483 HB3 -0.15 0.02 -0.09 -0.04 1.41 1.15 3nekA1 ILE 484 H -0.05 0.26 0.09 -0.55 8.25 8.00 3nekA1 ILE 484 HA -0.12 0.28 0.80 -0.75 4.18 4.38 3nekA1 ILE 484 HB -0.04 -0.04 0.09 -0.04 1.89 1.86 3nekA1 ILE 484 HG12 -0.09 0.02 -0.01 -0.04 1.49 1.37 3nekA1 ILE 484 HG13 -0.05 -0.09 -0.58 -0.04 1.21 0.46 3nekA1 ILE 484 HG23 -0.07 0.03 -0.13 -0.04 0.93 0.72 3nekA1 ILE 484 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 3nekA1 GLY 485 H -0.11 0.66 0.17 -0.55 8.43 8.61 3nekA1 GLY 485 HA2 -0.03 0.07 0.55 -0.51 4.01 4.08 3nekA1 GLY 485 HA3 -0.04 -0.00 0.30 -0.51 4.01 3.76 3nekA1 GLU 486 H -0.01 0.07 0.13 -0.55 8.60 8.26 3nekA1 GLU 486 HA -0.02 0.16 0.54 -0.75 4.29 4.22 3nekA1 GLU 486 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 3nekA1 GLU 486 HB3 -0.00 0.05 0.11 -0.04 1.99 2.10 3nekA1 GLU 486 HG2 0.00 -0.05 0.10 -0.04 2.34 2.35 3nekA1 GLU 486 HG3 0.00 -0.00 0.04 -0.04 2.34 2.35 3nekA1 PRO 487 HA -0.04 0.08 0.38 -0.51 4.44 4.36 3nekA1 PRO 487 HB2 -0.02 0.00 0.07 -0.04 2.28 2.29 3nekA1 PRO 487 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.99 3nekA1 PRO 487 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 3nekA1 PRO 487 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 3nekA1 PRO 487 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 3nekA1 PRO 487 HD3 -0.02 0.20 0.21 -0.04 3.65 4.00 3nekA1 ASN 488 H -0.02 0.17 0.20 -0.55 8.53 8.34 3nekA1 ASN 488 HA -0.00 0.08 0.32 -0.75 4.76 4.40 3nekA1 ASN 488 HB2 -0.01 0.21 -0.02 -0.04 2.88 3.02 3nekA1 ASN 488 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.91 3nekA1 ASN 488 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 3nekA1 ASN 488 HD22 -0.01 0.12 -0.14 -0.04 7.74 7.66 3nekA1 ASN 489 H 0.01 0.37 -0.29 -0.55 8.53 8.08 3nekA1 ASN 489 HA 0.02 0.11 0.75 -0.75 4.76 4.88 3nekA1 ASN 489 HB2 0.01 0.20 -0.02 -0.04 2.88 3.03 3nekA1 ASN 489 HB3 0.03 0.07 -0.09 -0.04 2.79 2.75 3nekA1 ASN 489 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 3nekA1 ASN 489 HD22 0.01 -0.07 0.02 -0.04 7.74 7.66 3nekA1 GLU 490 H 0.03 0.11 0.16 -0.55 8.60 8.35 3nekA1 GLU 490 HA 0.04 0.16 0.51 -0.75 4.29 4.24 3nekA1 GLU 490 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 3nekA1 GLU 490 HB3 0.03 -0.04 -0.17 -0.04 1.99 1.77 3nekA1 GLU 490 HG2 0.01 -0.00 0.10 -0.04 2.34 2.41 3nekA1 GLU 490 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3nekA1 LEU 491 H 0.10 0.70 0.23 -0.55 8.37 8.85 3nekA1 LEU 491 HA 0.10 0.14 0.86 -0.75 4.35 4.69 3nekA1 LEU 491 HB2 0.15 0.08 -0.02 -0.04 1.64 1.82 3nekA1 LEU 491 HB3 0.33 -0.02 0.04 -0.04 1.64 1.96 3nekA1 LEU 491 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 3nekA1 LEU 491 HD13 -0.20 -0.02 -0.25 -0.04 0.93 0.42 3nekA1 LEU 491 HD23 -0.33 0.01 -0.04 -0.04 0.89 0.49 3nekA1 TYR 492 H 0.40 0.23 0.09 -0.55 8.29 8.47 3nekA1 TYR 492 HA 0.08 0.30 0.45 -0.75 4.56 4.63 3nekA1 TYR 492 HB2 0.40 0.11 -0.16 -0.04 3.06 3.36 3nekA1 TYR 492 HB3 0.18 -0.16 0.13 -0.04 2.98 3.08 3nekA1 TYR 492 HD2 0.07 -0.03 -0.03 -0.04 7.15 7.12 3nekA1 TYR 492 HE2 0.02 0.03 -0.08 -0.04 6.85 6.77 3nekA1 GLY 493 H 0.13 0.06 -0.43 -0.55 8.43 7.63 3nekA1 GLY 493 HA2 0.03 -0.01 0.23 -0.51 4.01 3.74 3nekA1 GLY 493 HA3 0.05 0.19 0.55 -0.51 4.01 4.29 3nekA1 ILE 494 H -0.03 0.49 -0.37 -0.55 8.25 7.79 3nekA1 ILE 494 HA -0.28 0.11 0.77 -0.75 4.18 4.03 3nekA1 ILE 494 HB -0.87 0.10 0.08 -0.04 1.89 1.15 3nekA1 ILE 494 HG12 -0.57 0.00 -0.12 -0.04 1.49 0.76 3nekA1 ILE 494 HG13 -0.31 0.04 -0.19 -0.04 1.21 0.71 3nekA1 ILE 494 HG23 -0.94 0.01 -0.15 -0.04 0.93 -0.19 3nekA1 ILE 494 HD13 -1.07 -0.02 -0.12 -0.04 0.88 -0.36 3nekA1 GLY 495 H -0.16 0.14 0.12 -0.55 8.43 7.99 3nekA1 GLY 495 HA2 -0.01 0.04 0.55 -0.51 4.01 4.07 3nekA1 GLY 495 HA3 -0.04 0.04 0.26 -0.51 4.01 3.77 3nekA1 VAL 496 H 0.04 0.15 -0.03 -0.55 8.24 7.86 3nekA1 VAL 496 HA 0.13 0.22 0.97 -0.75 4.13 4.69 3nekA1 VAL 496 HB 0.08 0.02 0.03 -0.04 2.12 2.20 3nekA1 VAL 496 HG13 0.30 0.00 -0.15 -0.04 0.97 1.08 3nekA1 VAL 496 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 3nekA1 ASN 497 H 0.06 0.12 0.04 -0.55 8.53 8.21 3nekA1 ASN 497 HA 0.02 0.09 0.39 -0.75 4.76 4.52 3nekA1 ASN 497 HB2 0.04 0.01 0.05 -0.04 2.88 2.94 3nekA1 ASN 497 HB3 0.01 0.09 -0.10 -0.04 2.79 2.75 3nekA1 ASN 497 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 3nekA1 ASN 497 HD22 0.02 0.07 0.02 -0.04 7.74 7.80 3nekA1 LYS 498 H 0.00 0.11 0.11 -0.55 8.42 8.09 3nekA1 LYS 498 HA -0.02 0.03 0.41 -0.75 4.32 3.99 3nekA1 LYS 498 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 3nekA1 LYS 498 HB3 0.00 0.00 0.17 -0.04 1.79 1.92 3nekA1 LYS 498 HG2 -0.00 0.00 -0.13 -0.04 1.46 1.30 3nekA1 LYS 498 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 3nekA1 LYS 498 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 3nekA1 LYS 498 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 3nekA1 LYS 498 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3nekA1 LYS 498 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 3nekA1 ASP 499 H -0.05 0.15 0.18 -0.55 8.40 8.14 3nekA1 ASP 499 HA -0.10 0.03 0.27 -0.75 4.63 4.07 3nekA1 ASP 499 HB2 -0.16 0.27 0.09 -0.04 2.71 2.87 3nekA1 ASP 499 HB3 -0.31 -0.10 0.18 -0.04 2.70 2.44 3nekA1 CYS 501 HA -0.04 -0.11 0.11 -0.75 4.58 3.78 3nekA1 CYS 501 HB2 -0.08 -0.06 -0.03 -0.04 2.97 2.75 3nekA1 CYS 501 HB3 -0.07 0.28 -0.11 -0.04 2.97 3.03 3nekA1 GLY 502 H -0.04 0.10 0.04 -0.55 8.43 7.99 3nekA1 GLY 502 HA2 -0.41 0.21 0.63 -0.51 4.01 3.93 3nekA1 GLY 502 HA3 -0.18 -0.02 0.32 -0.51 4.01 3.62 3nekA1 VAL 503 H -0.59 0.78 0.32 -0.55 8.24 8.21 3nekA1 VAL 503 HA -0.22 0.28 0.97 -0.75 4.13 4.41 3nekA1 VAL 503 HB -0.23 -0.15 0.01 -0.04 2.12 1.72 3nekA1 VAL 503 HG13 -0.14 0.00 -0.18 -0.04 0.97 0.61 3nekA1 VAL 503 HG23 -0.21 0.05 -0.23 -0.04 0.95 0.51 3nekA1 VAL 504 H -0.15 0.54 0.19 -0.55 8.24 8.27 3nekA1 VAL 504 HA 0.03 0.26 1.09 -0.75 4.13 4.76 3nekA1 VAL 504 HB -0.03 -0.09 0.15 -0.04 2.12 2.11 3nekA1 VAL 504 HG13 0.31 0.02 -0.11 -0.04 0.97 1.15 3nekA1 VAL 504 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.86 3nekA1 THR 505 H 0.13 0.41 0.21 -0.55 8.28 8.48 3nekA1 THR 505 HA 0.09 0.28 0.92 -0.75 4.39 4.92 3nekA1 THR 505 HB 0.13 0.05 0.08 -0.04 4.32 4.54 3nekA1 THR 505 HG23 0.09 0.00 -0.16 -0.04 1.22 1.11 3nekA1 GLY 507 HA2 0.10 -0.18 0.10 -0.51 4.01 3.51 3nekA1 GLY 507 HA3 -0.18 -0.07 0.08 -0.51 4.01 3.33 3nekA1 GLY 508 H 0.14 0.01 0.13 -0.55 8.43 8.16 3nekA1 GLY 508 HA2 0.06 0.14 0.52 -0.51 4.01 4.22 3nekA1 GLY 508 HA3 0.11 0.04 0.38 -0.51 4.01 4.02 3nekA1 ILE 509 H 0.09 0.02 -0.18 -0.55 8.25 7.63 3nekA1 ILE 509 HA 0.07 0.20 0.57 -0.75 4.18 4.26 3nekA1 ILE 509 HB 0.10 0.03 0.10 -0.04 1.89 2.08 3nekA1 ILE 509 HG12 0.17 -0.12 -0.04 -0.04 1.49 1.46 3nekA1 ILE 509 HG13 0.18 0.06 -0.21 -0.04 1.21 1.20 3nekA1 ILE 509 HG23 0.07 0.00 -0.07 -0.04 0.93 0.89 3nekA1 ILE 509 HD13 0.17 0.03 -0.12 -0.04 0.88 0.92 3nekA1 ASN 510 H 0.01 0.36 -0.56 -0.55 8.53 7.79 3nekA1 ASN 510 HA 0.02 -0.01 0.51 -0.75 4.76 4.53 3nekA1 ASN 510 HB2 -0.03 0.23 0.19 -0.04 2.88 3.22 3nekA1 ASN 510 HB3 -0.01 0.03 0.00 -0.04 2.79 2.78 3nekA1 ASN 510 HD21 0.07 0.19 0.16 -0.04 7.03 7.41 3nekA1 ASN 510 HD22 0.01 0.10 0.15 -0.04 7.74 7.96 3nekA1 PRO 511 HA -0.11 0.12 0.43 -0.51 4.44 4.36 3nekA1 PRO 511 HB2 -0.03 -0.01 -0.12 -0.04 2.28 2.09 3nekA1 PRO 511 HB3 -0.14 0.09 -0.02 -0.04 2.02 1.91 3nekA1 PRO 511 HG2 -0.23 0.10 -0.05 -0.04 2.03 1.81 3nekA1 PRO 511 HG3 -0.53 0.13 -0.32 -0.04 2.03 1.26 3nekA1 PRO 511 HD2 -0.03 0.24 0.01 -0.04 3.68 3.86 3nekA1 PRO 511 HD3 -0.13 0.05 0.05 -0.04 3.65 3.58 3nekA1 LEU 512 H 0.05 0.19 -0.54 -0.55 8.37 7.52 3nekA1 LEU 512 HA 0.04 0.07 0.42 -0.75 4.35 4.13 3nekA1 LEU 512 HB2 0.25 0.19 0.02 -0.04 1.64 2.06 3nekA1 LEU 512 HB3 0.13 -0.04 -0.01 -0.04 1.64 1.68 3nekA1 LEU 512 HG 0.05 -0.02 -0.05 -0.04 1.64 1.58 3nekA1 LEU 512 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 3nekA1 LEU 512 HD23 0.01 0.01 -0.17 -0.04 0.89 0.69 3nekA1 VAL 513 H 0.07 0.33 -0.22 -0.55 8.24 7.88 3nekA1 VAL 513 HA -0.33 0.04 0.45 -0.75 4.13 3.54 3nekA1 VAL 513 HB -0.11 0.19 0.13 -0.04 2.12 2.28 3nekA1 VAL 513 HG13 -0.28 -0.02 -0.21 -0.04 0.97 0.42 3nekA1 VAL 513 HG23 -0.18 0.02 0.09 -0.04 0.95 0.83 3nekA1 LEU 514 H -0.06 0.31 -0.29 -0.55 8.37 7.78 3nekA1 LEU 514 HA -0.09 0.06 0.27 -0.75 4.35 3.83 3nekA1 LEU 514 HB2 -0.07 0.04 0.09 -0.04 1.64 1.66 3nekA1 LEU 514 HB3 -0.07 0.05 -0.08 -0.04 1.64 1.50 3nekA1 LEU 514 HG -0.07 -0.05 0.01 -0.04 1.64 1.50 3nekA1 LEU 514 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 3nekA1 LEU 514 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 3nekA1 LEU 515 H -0.03 0.25 -0.44 -0.55 8.37 7.61 3nekA1 LEU 515 HA -0.04 0.06 0.50 -0.75 4.35 4.11 3nekA1 LEU 515 HB2 0.01 0.15 0.10 -0.04 1.64 1.85 3nekA1 LEU 515 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.48 3nekA1 LEU 515 HG -0.03 0.13 -0.01 -0.04 1.64 1.69 3nekA1 LEU 515 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 3nekA1 LEU 515 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.80 3nekA1 LYS 516 H -0.01 0.41 -0.03 -0.55 8.42 8.24 3nekA1 LYS 516 HA -0.05 0.06 0.44 -0.75 4.32 4.02 3nekA1 LYS 516 HB2 0.05 -0.05 0.15 -0.04 1.87 1.98 3nekA1 LYS 516 HB3 -0.15 0.21 0.21 -0.04 1.79 2.02 3nekA1 LYS 516 HG2 -0.10 -0.00 -0.22 -0.04 1.46 1.09 3nekA1 LYS 516 HG3 -0.03 -0.09 0.03 -0.04 1.46 1.33 3nekA1 LYS 516 HD2 -0.16 -0.06 0.00 -0.04 1.69 1.44 3nekA1 LYS 516 HD3 -0.28 -0.04 -0.00 -0.04 1.68 1.31 3nekA1 LYS 516 HE2 -0.32 0.11 0.07 -0.04 2.99 2.81 3nekA1 LYS 516 HE3 -0.22 -0.04 -0.02 -0.04 2.99 2.67 3nekA1 GLU 517 H -0.10 0.57 -0.17 -0.55 8.60 8.35 3nekA1 GLU 517 HA -0.10 0.01 0.42 -0.75 4.29 3.87 3nekA1 GLU 517 HB2 -0.10 0.05 0.04 -0.04 2.09 2.04 3nekA1 GLU 517 HB3 -0.09 -0.05 0.07 -0.04 1.99 1.88 3nekA1 GLU 517 HG2 -0.17 0.10 0.01 -0.04 2.34 2.24 3nekA1 GLU 517 HG3 -0.15 0.01 -0.09 -0.04 2.34 2.07 3nekA1 ASN 518 H -0.07 0.30 -0.61 -0.55 8.53 7.60 3nekA1 ASN 518 HA -0.04 0.12 0.80 -0.75 4.76 4.89 3nekA1 ASN 518 HB2 -0.05 0.09 0.16 -0.04 2.88 3.05 3nekA1 ASN 518 HB3 -0.03 -0.10 0.20 -0.04 2.79 2.82 3nekA1 ASN 518 HD21 -0.05 -0.07 -0.04 -0.04 7.03 6.84 3nekA1 ASN 518 HD22 -0.05 0.33 0.01 -0.04 7.74 7.99 3nekA1 GLU 519 H -0.07 0.41 -0.38 -0.55 8.60 8.01 3nekA1 GLU 519 HA -0.07 0.06 0.27 -0.75 4.29 3.79 3nekA1 GLU 519 HB2 -0.03 0.07 -0.30 -0.04 2.09 1.79 3nekA1 GLU 519 HB3 -0.04 -0.08 0.18 -0.04 1.99 2.02 3nekA1 GLU 519 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.24 3nekA1 GLU 519 HG3 -0.04 0.09 -0.06 -0.04 2.34 2.28 3nekA1 ILE 520 H -0.12 0.69 -0.25 -0.55 8.25 8.02 3nekA1 ILE 520 HA -0.64 0.12 0.83 -0.75 4.18 3.73 3nekA1 ILE 520 HB -0.12 -0.11 -0.09 -0.04 1.89 1.53 3nekA1 ILE 520 HG12 -0.09 0.22 -0.14 -0.04 1.49 1.44 3nekA1 ILE 520 HG13 -0.05 -0.11 -0.08 -0.04 1.21 0.92 3nekA1 ILE 520 HG23 -0.25 -0.03 -0.12 -0.04 0.93 0.49 3nekA1 ILE 520 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 3nekA1 PRO 521 HA -0.05 0.03 0.31 -0.51 4.44 4.22 3nekA1 PRO 521 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 3nekA1 PRO 521 HB3 -0.03 0.04 0.04 -0.04 2.02 2.04 3nekA1 PRO 521 HG2 -0.00 -0.10 0.15 -0.04 2.03 2.03 3nekA1 PRO 521 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 3nekA1 PRO 521 HD2 -1.18 0.01 0.21 -0.04 3.68 2.69 3nekA1 PRO 521 HD3 -0.35 0.36 0.08 -0.04 3.65 3.70 3nekA1 ILE 522 H 0.03 0.15 0.20 -0.55 8.25 8.08 3nekA1 ILE 522 HA 0.03 0.20 0.88 -0.75 4.18 4.53 3nekA1 ILE 522 HB 0.14 -0.01 0.12 -0.04 1.89 2.10 3nekA1 ILE 522 HG12 0.02 0.00 -0.18 -0.04 1.49 1.29 3nekA1 ILE 522 HG13 0.03 0.23 -0.15 -0.04 1.21 1.28 3nekA1 ILE 522 HG23 -0.06 -0.03 -0.27 -0.04 0.93 0.54 3nekA1 ILE 522 HD13 0.10 0.01 -0.03 -0.04 0.88 0.91 3nekA1 GLU 523 H 0.06 0.54 0.29 -0.55 8.60 8.95 3nekA1 GLU 523 HA 0.02 0.12 0.83 -0.75 4.29 4.51 3nekA1 GLU 523 HB2 0.05 0.00 0.05 -0.04 2.09 2.15 3nekA1 GLU 523 HB3 0.10 0.08 0.21 -0.04 1.99 2.34 3nekA1 GLU 523 HG2 0.07 -0.05 -0.28 -0.04 2.34 2.04 3nekA1 GLU 523 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 3nekA1 LEU 524 H -0.05 0.26 -0.00 -0.55 8.37 8.03 3nekA1 LEU 524 HA -0.03 0.16 1.07 -0.75 4.35 4.79 3nekA1 LEU 524 HB2 -0.17 0.12 0.10 -0.04 1.64 1.64 3nekA1 LEU 524 HB3 -0.22 -0.04 -0.05 -0.04 1.64 1.29 3nekA1 LEU 524 HG -0.21 -0.02 0.01 -0.04 1.64 1.38 3nekA1 LEU 524 HD13 -0.59 -0.01 -0.04 -0.04 0.93 0.25 3nekA1 LEU 524 HD23 -0.35 0.00 0.04 -0.04 0.89 0.54 3nekA1 LYS 525 H 0.06 0.16 0.08 -0.55 8.42 8.16 3nekA1 LYS 525 HA -0.00 0.12 0.74 -0.75 4.32 4.42 3nekA1 LYS 525 HB2 0.07 0.06 0.04 -0.04 1.87 1.99 3nekA1 LYS 525 HB3 0.02 -0.01 0.11 -0.04 1.79 1.87 3nekA1 LYS 525 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 3nekA1 LYS 525 HG3 0.08 -0.03 -0.05 -0.04 1.46 1.42 3nekA1 LYS 525 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 3nekA1 LYS 525 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 3nekA1 LYS 525 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.95 3nekA1 LYS 525 HE3 0.12 0.04 -0.04 -0.04 2.99 3.07 3nekA1 ALA 526 H -0.01 0.15 0.06 -0.55 8.40 8.05 3nekA1 ALA 526 HA -0.11 0.14 0.47 -0.75 4.34 4.08 3nekA1 ALA 526 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 3nekA1 HIS 528 HA 0.02 0.07 0.43 -0.75 4.63 4.40 3nekA1 HIS 528 HB2 0.03 0.00 0.00 -0.04 3.26 3.25 3nekA1 HIS 528 HB3 0.03 -0.01 -0.05 -0.04 3.20 3.13 3nekA1 HIS 528 HD2 0.03 -0.02 -0.15 -0.04 6.97 6.80 3nekA1 HIS 528 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 3nekA1 GLU 529 H 0.12 0.40 0.24 -0.55 8.60 8.81 3nekA1 GLU 529 HA 0.08 0.20 0.94 -0.75 4.29 4.75 3nekA1 GLU 529 HB2 0.05 -0.06 -0.08 -0.04 2.09 1.96 3nekA1 GLU 529 HB3 0.06 0.06 -0.18 -0.04 1.99 1.89 3nekA1 GLU 529 HG2 0.06 0.04 -0.04 -0.04 2.34 2.35 3nekA1 GLU 529 HG3 0.05 0.03 -0.33 -0.04 2.34 2.05 3nekA1 VAL 530 H 0.06 0.18 0.15 -0.55 8.24 8.08 3nekA1 VAL 530 HA 0.08 0.37 0.98 -0.75 4.13 4.81 3nekA1 VAL 530 HB 0.05 -0.05 0.16 -0.04 2.12 2.24 3nekA1 VAL 530 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 3nekA1 VAL 530 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 3nekA1 VAL 531 H 0.09 0.48 0.20 -0.55 8.24 8.46 3nekA1 VAL 531 HA 0.06 0.19 0.76 -0.75 4.13 4.39 3nekA1 VAL 531 HB 0.05 -0.01 0.01 -0.04 2.12 2.13 3nekA1 VAL 531 HG13 0.05 0.01 -0.33 -0.04 0.97 0.65 3nekA1 VAL 531 HG23 0.08 0.00 -0.32 -0.04 0.95 0.66 3nekA1 ARG 532 H 0.06 0.17 0.10 -0.55 8.46 8.24 3nekA1 ARG 532 HA 0.14 0.17 0.64 -0.75 4.34 4.54 3nekA1 ARG 532 HB2 0.07 0.07 0.05 -0.04 1.90 2.05 3nekA1 ARG 532 HB3 0.06 -0.00 0.14 -0.04 1.80 1.95 3nekA1 ARG 532 HG2 0.06 0.09 -0.02 -0.04 1.67 1.76 3nekA1 ARG 532 HG3 0.10 -0.30 -0.12 -0.04 1.67 1.31 3nekA1 ARG 532 HD2 0.09 0.06 -0.02 -0.04 3.22 3.31 3nekA1 ARG 532 HD3 0.15 -0.01 0.02 -0.04 3.22 3.33 3nekA1 PHE 533 H 0.35 0.71 0.33 -0.55 8.34 9.17 3nekA1 PHE 533 HA 0.09 0.04 0.24 -0.75 4.62 4.24 3nekA1 PHE 533 HB2 0.35 0.07 0.08 -0.04 3.15 3.60 3nekA1 PHE 533 HB3 0.28 -0.13 0.13 -0.04 3.06 3.30 3nekA1 PHE 533 HD2 0.18 0.03 -0.07 -0.04 7.28 7.37 3nekA1 PHE 533 HE2 -0.10 0.04 -0.03 -0.04 7.38 7.25 3nekA1 PHE 533 HZ -0.04 -0.05 -0.01 -0.04 7.32 7.18 3nekA1 SER 534 H 0.16 -0.04 -0.30 -0.55 8.46 7.73 3nekA1 SER 534 HA -0.06 0.18 0.42 -0.75 4.49 4.27 3nekA1 SER 534 HB2 0.06 -0.11 0.03 -0.04 3.95 3.88 3nekA1 SER 534 HB3 0.01 0.05 -0.03 -0.04 3.93 3.91 3nekA1 ASP 535 H -0.01 0.33 -0.25 -0.55 8.40 7.92 3nekA1 ASP 535 HA -0.05 0.09 0.46 -0.75 4.63 4.38 3nekA1 ASP 535 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 3nekA1 ASP 535 HB3 -0.02 -0.03 0.09 -0.04 2.70 2.70 3nekA1 LEU 536 H -0.17 0.25 -0.49 -0.55 8.37 7.41 3nekA1 LEU 536 HA -0.16 0.02 0.62 -0.75 4.35 4.08 3nekA1 LEU 536 HB2 -0.38 0.16 -0.09 -0.04 1.64 1.29 3nekA1 LEU 536 HB3 -0.24 0.02 -0.28 -0.04 1.64 1.10 3nekA1 LEU 536 HG -0.06 -0.02 -0.25 -0.04 1.64 1.27 3nekA1 LEU 536 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.65 3nekA1 LEU 536 HD23 -0.03 -0.03 -0.29 -0.04 0.89 0.50 3nekA1 LYS 537 H -0.35 0.63 0.36 -0.55 8.42 8.51 3nekA1 LYS 537 HA -0.25 0.10 0.80 -0.75 4.32 4.22 3nekA1 LYS 537 HB2 -0.22 -0.04 0.09 -0.04 1.87 1.66 3nekA1 LYS 537 HB3 -0.46 0.01 0.19 -0.04 1.79 1.49 3nekA1 LYS 537 HG2 -0.25 0.05 -0.14 -0.04 1.46 1.08 3nekA1 LYS 537 HG3 -0.18 0.02 0.08 -0.04 1.46 1.34 3nekA1 LYS 537 HD2 -0.13 -0.04 0.03 -0.04 1.69 1.51 3nekA1 LYS 537 HD3 -0.10 -0.06 0.01 -0.04 1.68 1.49 3nekA1 LYS 537 HE2 0.14 0.02 -0.01 -0.04 2.99 3.10 3nekA1 LYS 537 HE3 -0.03 0.06 0.02 -0.04 2.99 3.00 3nekA1 SER 538 H -0.22 0.11 0.20 -0.55 8.46 8.01 3nekA1 SER 538 HA -0.22 0.25 0.66 -0.75 4.49 4.43 3nekA1 SER 538 HB2 -0.16 0.03 0.11 -0.04 3.95 3.88 3nekA1 SER 538 HB3 -0.16 0.02 0.09 -0.04 3.93 3.84 3nekA1 TYR 539 H 0.01 0.45 0.29 -0.55 8.29 8.49 3nekA1 TYR 539 HA 0.02 0.10 0.56 -0.75 4.56 4.49 3nekA1 TYR 539 HB2 0.11 -0.02 0.20 -0.04 3.06 3.31 3nekA1 TYR 539 HB3 0.15 0.07 0.11 -0.04 2.98 3.27 3nekA1 TYR 539 HD2 0.06 0.10 0.04 -0.04 7.15 7.32 3nekA1 TYR 539 HE2 0.06 -0.06 -0.01 -0.04 6.85 6.81 3nekA1 LYS 540 H -0.30 -0.00 -0.45 -0.55 8.42 7.11 3nekA1 LYS 540 HA -0.14 0.23 0.51 -0.75 4.32 4.16 3nekA1 LYS 540 HB2 -0.22 -0.01 0.04 -0.04 1.87 1.64 3nekA1 LYS 540 HB3 -0.16 0.01 0.04 -0.04 1.79 1.64 3nekA1 LYS 540 HG2 -0.37 0.04 -0.05 -0.04 1.46 1.04 3nekA1 LYS 540 HG3 -1.24 -0.05 -0.17 -0.04 1.46 -0.04 3nekA1 LYS 540 HD2 -0.35 -0.03 0.02 -0.04 1.69 1.29 3nekA1 LYS 540 HD3 -0.19 0.00 0.01 -0.04 1.68 1.46 3nekA1 LYS 540 HE2 -0.10 0.00 0.00 -0.04 2.99 2.85 3nekA1 LYS 540 HE3 -0.53 0.04 -0.01 -0.04 2.99 2.45