============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 10 0.900 51.646 -9.972 13.929 -99.200 -91.000 TYR 27 0.840 55.904 -6.794 33.236 -99.200 -91.000 TYR 32 0.840 58.794 -1.690 37.427 -99.200 -91.000 HIS 38 0.900 59.262 0.347 33.180 -99.200 -91.000 PHE 43 1.000 55.746 2.408 29.557 -99.200 -91.000 TYR 45 0.840 45.496 0.185 25.642 -99.200 -91.000 PHE 59 1.000 51.515 10.254 25.772 -99.200 -91.000 PHE 61 1.000 45.827 9.977 29.855 -99.200 -91.000 HIS 80 0.900 37.456 31.249 23.181 -99.200 -91.000 TYR 88 0.840 30.513 11.333 26.356 -99.200 -91.000 PHE 92 1.000 27.704 21.614 28.001 -99.200 -91.000 PHE 95 1.000 35.789 20.565 26.972 -99.200 -91.000 PHE 107 1.000 35.765 25.070 27.974 -99.200 -91.000 PHE 109 1.000 30.538 24.430 24.999 -99.200 -91.000 PHE 118 1.000 38.201 26.715 14.335 -99.200 -91.000 TRP 130 1.040 36.825 17.992 22.444 -99.200 -91.000 TRP6 130 1.020 38.643 17.144 23.733 -99.200 -91.000 HIS 154 0.900 43.379 32.071 12.562 -99.200 -91.000 PHE 164 1.000 29.646 7.980 18.630 -99.200 -91.000 HIS 182 0.900 40.504 6.480 19.571 -99.200 -91.000 TYR 187 0.840 32.311 1.375 17.940 -99.200 -91.000 HIS 191 0.900 35.694 -8.145 23.075 -99.200 -91.000 PHE 213 1.000 55.776 17.645 34.074 -99.200 -91.000 PHE 225 1.000 45.005 -7.663 36.946 -99.200 -91.000 PHE 228 1.000 46.207 -9.749 28.827 -99.200 -91.000 HIS 244 0.900 30.675 -3.132 15.975 -99.200 -91.000 TRP 254 1.040 14.207 -3.281 6.945 -99.200 -91.000 TRP6 254 1.020 14.364 -3.490 9.304 -99.200 -91.000 HIS 258 0.900 9.520 -0.725 9.707 -99.200 -91.000 TYR 266 0.840 25.531 3.980 8.856 -99.200 -91.000 HIS 272 0.900 24.896 12.477 7.914 -99.200 -91.000 HIS 275 0.900 26.750 9.261 1.543 -99.200 -91.000 PHE 285 1.000 29.941 5.577 4.487 -99.200 -91.000 PHE 297 1.000 8.637 9.293 26.341 -99.200 -91.000 PHE 303 1.000 13.306 0.166 18.369 -99.200 -91.000 PHE 310 1.000 19.844 -3.657 17.733 -99.200 -91.000 HIS 325 0.900 13.176 7.288 24.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nnpA1 ALA 14 HA -0.01 -0.05 0.12 -0.75 4.34 3.65 3nnpA1 ALA 14 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 3nnpA1 LEU 15 H -0.00 0.07 0.08 -0.55 8.37 7.97 3nnpA1 LEU 15 HA -0.00 0.03 0.47 -0.75 4.35 4.09 3nnpA1 LEU 15 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 3nnpA1 LEU 15 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 3nnpA1 LEU 15 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 3nnpA1 LEU 15 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 3nnpA1 LEU 15 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.75 3nnpA1 SER 16 H 0.00 0.09 0.21 -0.55 8.46 8.21 3nnpA1 SER 16 HA 0.00 0.21 0.73 -0.75 4.49 4.68 3nnpA1 SER 16 HB2 0.00 0.14 0.17 -0.04 3.95 4.22 3nnpA1 SER 16 HB3 0.01 -0.00 0.17 -0.04 3.93 4.07 3nnpA1 LEU 17 H 0.00 0.23 0.16 -0.55 8.37 8.22 3nnpA1 LEU 17 HA 0.01 0.13 0.42 -0.75 4.35 4.15 3nnpA1 LEU 17 HB2 -0.00 0.00 0.18 -0.04 1.64 1.77 3nnpA1 LEU 17 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.55 3nnpA1 LEU 17 HG -0.00 -0.03 -0.02 -0.04 1.64 1.54 3nnpA1 LEU 17 HD13 -0.00 0.05 0.02 -0.04 0.93 0.95 3nnpA1 LEU 17 HD23 -0.01 0.04 0.00 -0.04 0.89 0.88 3nnpA1 ALA 18 H 0.01 0.10 -0.11 -0.55 8.40 7.85 3nnpA1 ALA 18 HA 0.01 0.13 0.50 -0.75 4.34 4.23 3nnpA1 ALA 18 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 3nnpA1 THR 19 H 0.03 0.15 -0.42 -0.55 8.28 7.49 3nnpA1 THR 19 HA 0.12 0.16 0.65 -0.75 4.39 4.57 3nnpA1 THR 19 HB 0.05 0.10 0.09 -0.04 4.32 4.52 3nnpA1 THR 19 HG23 0.10 0.01 0.00 -0.04 1.22 1.29 3nnpA1 LEU 20 H 0.03 0.40 -0.05 -0.55 8.37 8.21 3nnpA1 LEU 20 HA 0.06 -0.01 0.31 -0.75 4.35 3.95 3nnpA1 LEU 20 HB2 0.02 0.06 0.06 -0.04 1.64 1.74 3nnpA1 LEU 20 HB3 0.01 0.06 -0.13 -0.04 1.64 1.54 3nnpA1 LEU 20 HG 0.01 -0.03 -0.07 -0.04 1.64 1.50 3nnpA1 LEU 20 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 3nnpA1 LEU 20 HD23 0.00 0.05 -0.15 -0.04 0.89 0.75 3nnpA1 ALA 21 H 0.01 0.38 -0.31 -0.55 8.40 7.94 3nnpA1 ALA 21 HA -0.01 0.02 0.32 -0.75 4.34 3.93 3nnpA1 ALA 21 HB3 -0.01 0.09 0.09 -0.04 1.41 1.55 3nnpA1 ILE 22 H -0.04 0.14 -0.61 -0.55 8.25 7.20 3nnpA1 ILE 22 HA -0.15 0.17 0.83 -0.75 4.18 4.27 3nnpA1 ILE 22 HB -0.18 0.04 0.14 -0.04 1.89 1.85 3nnpA1 ILE 22 HG12 -0.10 -0.02 0.02 -0.04 1.49 1.35 3nnpA1 ILE 22 HG13 -0.06 -0.01 -0.16 -0.04 1.21 0.95 3nnpA1 ILE 22 HG23 -0.60 -0.02 -0.07 -0.04 0.93 0.19 3nnpA1 ILE 22 HD13 -0.04 -0.00 0.06 -0.04 0.88 0.85 3nnpA1 HIS 23 H 0.01 0.46 0.17 -0.55 8.41 8.50 3nnpA1 HIS 23 HA -0.00 0.21 0.83 -0.75 4.63 4.92 3nnpA1 HIS 23 HB2 -0.00 -0.01 -0.01 -0.04 3.26 3.20 3nnpA1 HIS 23 HB3 -0.00 -0.03 0.09 -0.04 3.20 3.22 3nnpA1 HIS 23 HD2 -0.00 0.04 0.10 -0.04 6.97 7.06 3nnpA1 HIS 23 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 3nnpA1 GLY 24 H 0.03 0.67 0.05 -0.55 8.43 8.63 3nnpA1 GLY 24 HA2 0.04 -0.05 0.29 -0.51 4.01 3.78 3nnpA1 GLY 24 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 3nnpA1 GLY 25 H 0.01 0.08 0.18 -0.55 8.43 8.15 3nnpA1 GLY 25 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 3nnpA1 GLY 25 HA3 -0.01 0.03 0.40 -0.51 4.01 3.92 3nnpA1 GLN 26 H 0.04 0.39 -0.48 -0.55 8.47 7.87 3nnpA1 GLN 26 HA 0.03 0.09 0.74 -0.75 4.36 4.47 3nnpA1 GLN 26 HB2 0.04 0.01 -0.08 -0.04 2.15 2.07 3nnpA1 GLN 26 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.94 3nnpA1 GLN 26 HG2 0.01 0.10 -0.52 -0.04 2.40 1.95 3nnpA1 GLN 26 HG3 -0.02 0.11 -0.17 -0.04 2.39 2.27 3nnpA1 GLN 26 HE21 0.03 0.23 -0.06 -0.04 6.97 7.13 3nnpA1 GLN 26 HE22 0.01 0.36 -0.13 -0.04 7.69 7.89 3nnpA1 SER 27 H 0.04 0.25 0.14 -0.55 8.46 8.35 3nnpA1 SER 27 HA 0.05 0.09 0.37 -0.75 4.49 4.25 3nnpA1 SER 27 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 3nnpA1 SER 27 HB3 0.03 0.10 -0.00 -0.04 3.93 4.01 3nnpA1 PRO 28 HA 0.04 0.29 0.41 -0.51 4.44 4.67 3nnpA1 PRO 28 HB2 0.03 -0.04 -0.12 -0.04 2.28 2.11 3nnpA1 PRO 28 HB3 0.03 0.17 -0.11 -0.04 2.02 2.07 3nnpA1 PRO 28 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 3nnpA1 PRO 28 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 3nnpA1 PRO 28 HD2 0.03 0.06 0.15 -0.04 3.68 3.89 3nnpA1 PRO 28 HD3 0.05 0.13 0.15 -0.04 3.65 3.94 3nnpA1 ASP 29 H 0.05 0.64 0.08 -0.55 8.40 8.62 3nnpA1 ASP 29 HA 0.07 0.14 0.47 -0.75 4.63 4.55 3nnpA1 ASP 29 HB2 0.07 0.14 0.14 -0.04 2.71 3.02 3nnpA1 ASP 29 HB3 0.04 -0.24 0.18 -0.04 2.70 2.64 3nnpA1 PRO 30 HA 0.03 0.14 0.39 -0.51 4.44 4.50 3nnpA1 PRO 30 HB2 0.04 -0.03 0.03 -0.04 2.28 2.28 3nnpA1 PRO 30 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 3nnpA1 PRO 30 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 3nnpA1 PRO 30 HG3 0.04 0.11 0.08 -0.04 2.03 2.22 3nnpA1 PRO 30 HD2 0.07 -0.03 0.22 -0.04 3.68 3.90 3nnpA1 PRO 30 HD3 0.05 0.28 0.21 -0.04 3.65 4.15 3nnpA1 SER 31 H 0.05 0.08 -0.11 -0.55 8.46 7.94 3nnpA1 SER 31 HA 0.03 0.11 0.46 -0.75 4.49 4.33 3nnpA1 SER 31 HB2 0.06 -0.01 0.09 -0.04 3.95 4.05 3nnpA1 SER 31 HB3 0.05 -0.05 0.03 -0.04 3.93 3.93 3nnpA1 THR 32 H 0.03 0.07 -0.28 -0.55 8.28 7.54 3nnpA1 THR 32 HA 0.02 0.28 0.84 -0.75 4.39 4.77 3nnpA1 THR 32 HB 0.01 0.04 0.04 -0.04 4.32 4.37 3nnpA1 THR 32 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 3nnpA1 GLY 33 H 0.03 0.61 0.02 -0.55 8.43 8.54 3nnpA1 GLY 33 HA2 0.03 0.10 0.20 -0.51 4.01 3.82 3nnpA1 GLY 33 HA3 0.02 0.08 0.54 -0.51 4.01 4.14 3nnpA1 ALA 34 H 0.02 -0.09 -0.38 -0.55 8.40 7.41 3nnpA1 ALA 34 HA 0.02 0.01 0.41 -0.75 4.34 4.03 3nnpA1 ALA 34 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3nnpA1 VAL 35 H 0.03 0.04 0.22 -0.55 8.24 7.98 3nnpA1 VAL 35 HA 0.03 0.12 0.48 -0.75 4.13 4.01 3nnpA1 VAL 35 HB 0.03 0.03 0.05 -0.04 2.12 2.19 3nnpA1 VAL 35 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 3nnpA1 VAL 35 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.89 3nnpA1 MET 36 H 0.04 -0.04 -0.00 -0.55 8.47 7.92 3nnpA1 MET 36 HA 0.05 0.27 0.73 -0.75 4.52 4.81 3nnpA1 MET 36 HB2 0.11 -0.10 0.01 -0.04 2.15 2.12 3nnpA1 MET 36 HB3 0.17 0.09 -0.03 -0.04 2.03 2.21 3nnpA1 MET 36 HG2 0.03 -0.10 -0.06 -0.04 2.63 2.47 3nnpA1 MET 36 HG3 0.05 -0.01 -0.02 -0.04 2.56 2.54 3nnpA1 MET 36 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 3nnpA1 PRO 37 HA 0.10 0.09 0.31 -0.51 4.44 4.43 3nnpA1 PRO 37 HB2 0.15 0.00 -0.03 -0.04 2.28 2.36 3nnpA1 PRO 37 HB3 0.09 0.08 0.05 -0.04 2.02 2.21 3nnpA1 PRO 37 HG2 0.18 -0.05 0.07 -0.04 2.03 2.18 3nnpA1 PRO 37 HG3 0.06 0.07 0.03 -0.04 2.03 2.15 3nnpA1 PRO 37 HD2 0.06 0.05 0.13 -0.04 3.68 3.88 3nnpA1 PRO 37 HD3 0.04 0.24 0.15 -0.04 3.65 4.04 3nnpA1 PRO 38 HA -0.10 0.04 0.36 -0.51 4.44 4.22 3nnpA1 PRO 38 HB2 -0.44 -0.04 -0.08 -0.04 2.28 1.68 3nnpA1 PRO 38 HB3 -0.24 0.03 0.05 -0.04 2.02 1.82 3nnpA1 PRO 38 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 3nnpA1 PRO 38 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 3nnpA1 PRO 38 HD2 0.18 0.07 0.16 -0.04 3.68 4.05 3nnpA1 PRO 38 HD3 0.08 0.23 0.22 -0.04 3.65 4.14 3nnpA1 ILE 39 H -0.29 0.15 0.11 -0.55 8.25 7.67 3nnpA1 ILE 39 HA -0.13 0.13 0.72 -0.75 4.18 4.15 3nnpA1 ILE 39 HB -0.47 0.00 0.18 -0.04 1.89 1.56 3nnpA1 ILE 39 HG12 -0.42 0.02 -0.03 -0.04 1.49 1.02 3nnpA1 ILE 39 HG13 -0.69 0.10 -0.04 -0.04 1.21 0.53 3nnpA1 ILE 39 HG23 -0.73 -0.02 -0.26 -0.04 0.93 -0.13 3nnpA1 ILE 39 HD13 -0.96 0.00 0.00 -0.04 0.88 -0.11 3nnpA1 TYR 40 H 0.11 0.14 0.06 -0.55 8.29 8.04 3nnpA1 TYR 40 HA -0.12 0.16 0.44 -0.75 4.56 4.29 3nnpA1 TYR 40 HB2 -0.08 -0.21 0.22 -0.04 3.06 2.96 3nnpA1 TYR 40 HB3 -0.04 0.09 0.15 -0.04 2.98 3.14 3nnpA1 TYR 40 HD2 -0.02 0.06 -0.04 -0.04 7.15 7.11 3nnpA1 TYR 40 HE2 0.03 0.05 -0.03 -0.04 6.85 6.86 3nnpA1 ALA 41 H -0.26 0.57 0.12 -0.55 8.40 8.28 3nnpA1 ALA 41 HA -0.13 0.01 0.71 -0.75 4.34 4.17 3nnpA1 ALA 41 HB3 -0.19 0.00 0.15 -0.04 1.41 1.33 3nnpA1 THR 42 H -0.03 0.38 0.17 -0.55 8.28 8.25 3nnpA1 THR 42 HA -0.09 0.06 0.80 -0.75 4.39 4.41 3nnpA1 THR 42 HB -0.04 -0.05 -0.38 -0.04 4.32 3.80 3nnpA1 THR 42 HG23 0.11 0.12 0.03 -0.04 1.22 1.44 3nnpA1 SER 43 H -0.09 0.05 0.22 -0.55 8.46 8.10 3nnpA1 SER 43 HA 0.02 0.23 0.92 -0.75 4.49 4.91 3nnpA1 SER 43 HB2 0.01 0.03 0.11 -0.04 3.95 4.07 3nnpA1 SER 43 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.89 3nnpA1 THR 44 H -0.17 0.01 0.17 -0.55 8.28 7.75 3nnpA1 THR 44 HA 0.07 0.24 0.74 -0.75 4.39 4.69 3nnpA1 THR 44 HB 0.02 0.11 -0.17 -0.04 4.32 4.24 3nnpA1 THR 44 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 3nnpA1 TYR 45 H 0.15 0.26 -0.07 -0.55 8.29 8.08 3nnpA1 TYR 45 HA 0.02 0.10 0.96 -0.75 4.56 4.88 3nnpA1 TYR 45 HB2 -0.02 0.02 0.59 -0.04 3.06 3.61 3nnpA1 TYR 45 HB3 -0.03 0.07 0.07 -0.04 2.98 3.05 3nnpA1 TYR 45 HD2 0.03 -0.01 -0.06 -0.04 7.15 7.07 3nnpA1 TYR 45 HE2 0.06 0.10 -0.00 -0.04 6.85 6.96 3nnpA1 ALA 46 H 0.07 0.08 0.13 -0.55 8.40 8.14 3nnpA1 ALA 46 HA 0.04 0.06 0.24 -0.75 4.34 3.92 3nnpA1 ALA 46 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 3nnpA1 GLN 47 H 0.02 0.04 0.08 -0.55 8.47 8.07 3nnpA1 GLN 47 HA 0.02 0.04 0.19 -0.75 4.36 3.86 3nnpA1 GLN 47 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 3nnpA1 GLN 47 HB3 0.02 -0.04 0.01 -0.04 2.02 1.96 3nnpA1 GLN 47 HG2 0.02 0.08 -0.04 -0.04 2.40 2.41 3nnpA1 GLN 47 HG3 0.01 0.02 0.05 -0.04 2.39 2.43 3nnpA1 GLN 47 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 3nnpA1 GLN 47 HE22 0.01 0.00 0.02 -0.04 7.69 7.67 3nnpA1 SER 59 HA 0.13 0.12 0.24 -0.75 4.49 4.23 3nnpA1 SER 59 HB2 0.40 0.11 0.20 -0.04 3.95 4.61 3nnpA1 SER 59 HB3 0.20 -0.11 0.19 -0.04 3.93 4.17 3nnpA1 ARG 60 H 0.03 0.23 -0.03 -0.55 8.46 8.13 3nnpA1 ARG 60 HA 0.02 -0.02 0.32 -0.75 4.34 3.91 3nnpA1 ARG 60 HB2 0.04 -0.05 0.03 -0.04 1.90 1.88 3nnpA1 ARG 60 HB3 0.04 0.34 0.37 -0.04 1.80 2.52 3nnpA1 ARG 60 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 3nnpA1 ARG 60 HG3 0.03 -0.10 0.04 -0.04 1.67 1.61 3nnpA1 ARG 60 HD2 0.02 0.11 0.01 -0.04 3.22 3.33 3nnpA1 ARG 60 HD3 0.03 -0.02 0.06 -0.04 3.22 3.25 3nnpA1 THR 61 H 0.06 0.60 -0.98 -0.55 8.28 7.41 3nnpA1 THR 61 HA 0.09 0.12 0.69 -0.75 4.39 4.54 3nnpA1 THR 61 HB 0.07 -0.04 0.08 -0.04 4.32 4.39 3nnpA1 THR 61 HG23 0.09 -0.01 -0.04 -0.04 1.22 1.21 3nnpA1 HIS 62 H 0.07 0.17 -0.12 -0.55 8.41 7.98 3nnpA1 HIS 62 HA -0.19 0.00 0.58 -0.75 4.63 4.27 3nnpA1 HIS 62 HB2 -0.14 0.00 -0.14 -0.04 3.26 2.95 3nnpA1 HIS 62 HB3 -0.47 0.03 0.03 -0.04 3.20 2.74 3nnpA1 HIS 62 HD2 0.19 0.03 -0.09 -0.04 6.97 7.05 3nnpA1 HIS 62 HE1 -0.25 -0.02 -0.06 -0.04 7.75 7.37 3nnpA1 ASN 63 H -1.44 0.29 0.03 -0.55 8.53 6.85 3nnpA1 ASN 63 HA -0.30 0.27 0.66 -0.75 4.76 4.63 3nnpA1 ASN 63 HB2 -0.18 0.14 -0.10 -0.04 2.88 2.70 3nnpA1 ASN 63 HB3 -0.36 -0.08 0.15 -0.04 2.79 2.45 3nnpA1 ASN 63 HD21 0.01 0.28 0.27 -0.04 7.03 7.54 3nnpA1 ASN 63 HD22 -0.00 0.25 0.20 -0.04 7.74 8.15 3nnpA1 PRO 64 HA -0.31 0.09 0.43 -0.51 4.44 4.15 3nnpA1 PRO 64 HB2 -0.56 0.06 0.00 -0.04 2.28 1.74 3nnpA1 PRO 64 HB3 -0.28 0.10 0.08 -0.04 2.02 1.87 3nnpA1 PRO 64 HG2 -1.32 0.07 0.04 -0.04 2.03 0.78 3nnpA1 PRO 64 HG3 -0.51 0.07 0.02 -0.04 2.03 1.57 3nnpA1 PRO 64 HD2 -0.61 0.08 0.19 -0.04 3.68 3.30 3nnpA1 PRO 64 HD3 -0.45 0.22 0.03 -0.04 3.65 3.41 3nnpA1 THR 65 H -0.06 0.08 -0.14 -0.55 8.28 7.61 3nnpA1 THR 65 HA 0.10 0.22 0.53 -0.75 4.39 4.49 3nnpA1 THR 65 HB 0.03 -0.09 0.12 -0.04 4.32 4.34 3nnpA1 THR 65 HG23 0.15 0.05 -0.07 -0.04 1.22 1.30 3nnpA1 ARG 66 H -0.09 0.11 -0.11 -0.55 8.46 7.82 3nnpA1 ARG 66 HA 0.16 0.02 0.41 -0.75 4.34 4.18 3nnpA1 ARG 66 HB2 -0.04 0.00 0.06 -0.04 1.90 1.88 3nnpA1 ARG 66 HB3 -0.15 0.13 0.05 -0.04 1.80 1.79 3nnpA1 ARG 66 HG2 0.07 -0.08 0.01 -0.04 1.67 1.63 3nnpA1 ARG 66 HG3 0.13 -0.07 0.05 -0.04 1.67 1.74 3nnpA1 ARG 66 HD2 0.00 -0.04 0.11 -0.04 3.22 3.25 3nnpA1 ARG 66 HD3 -0.02 0.11 0.04 -0.04 3.22 3.31 3nnpA1 PHE 67 H -0.08 0.31 -0.28 -0.55 8.34 7.74 3nnpA1 PHE 67 HA -0.10 0.03 0.41 -0.75 4.62 4.20 3nnpA1 PHE 67 HB2 -0.13 0.04 0.12 -0.04 3.15 3.13 3nnpA1 PHE 67 HB3 -0.10 0.04 -0.03 -0.04 3.06 2.93 3nnpA1 PHE 67 HD2 -0.17 -0.02 -0.08 -0.04 7.28 6.96 3nnpA1 PHE 67 HE2 -0.12 0.04 -0.01 -0.04 7.38 7.25 3nnpA1 PHE 67 HZ -0.04 0.19 0.07 -0.04 7.32 7.50 3nnpA1 ALA 68 H 0.11 0.49 -0.10 -0.55 8.40 8.35 3nnpA1 ALA 68 HA 0.06 0.13 0.52 -0.75 4.34 4.30 3nnpA1 ALA 68 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 3nnpA1 TYR 69 H 0.19 0.51 -0.16 -0.55 8.29 8.28 3nnpA1 TYR 69 HA -0.02 0.07 0.40 -0.75 4.56 4.26 3nnpA1 TYR 69 HB2 -0.00 0.08 0.06 -0.04 3.06 3.16 3nnpA1 TYR 69 HB3 0.01 0.08 0.20 -0.04 2.98 3.24 3nnpA1 TYR 69 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 3nnpA1 TYR 69 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 3nnpA1 GLU 70 H -0.05 0.72 0.03 -0.55 8.60 8.75 3nnpA1 GLU 70 HA -0.40 -0.13 0.36 -0.75 4.29 3.37 3nnpA1 GLU 70 HB2 -0.07 0.12 0.19 -0.04 2.09 2.29 3nnpA1 GLU 70 HB3 -0.25 0.03 -0.02 -0.04 1.99 1.71 3nnpA1 GLU 70 HG2 -0.24 -0.21 -0.26 -0.04 2.34 1.59 3nnpA1 GLU 70 HG3 -0.16 0.07 0.09 -0.04 2.34 2.29 3nnpA1 ARG 71 H -0.05 0.62 -0.29 -0.55 8.46 8.19 3nnpA1 ARG 71 HA -0.11 -0.07 0.42 -0.75 4.34 3.82 3nnpA1 ARG 71 HB2 -0.01 0.22 0.24 -0.04 1.90 2.31 3nnpA1 ARG 71 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 3nnpA1 ARG 71 HG2 -0.09 -0.09 0.10 -0.04 1.67 1.55 3nnpA1 ARG 71 HG3 -0.09 0.03 0.10 -0.04 1.67 1.68 3nnpA1 ARG 71 HD2 -0.01 0.31 0.15 -0.04 3.22 3.62 3nnpA1 ARG 71 HD3 -0.04 -0.10 0.05 -0.04 3.22 3.09 3nnpA1 CYS 72 H -0.01 0.46 -0.17 -0.55 8.50 8.22 3nnpA1 CYS 72 HA -0.01 0.12 0.54 -0.75 4.58 4.47 3nnpA1 CYS 72 HB2 0.02 0.14 0.08 -0.04 2.97 3.17 3nnpA1 CYS 72 HB3 0.06 -0.01 0.14 -0.04 2.97 3.12 3nnpA1 VAL 73 H -0.10 0.53 -0.00 -0.55 8.24 8.11 3nnpA1 VAL 73 HA -0.06 0.02 0.47 -0.75 4.13 3.81 3nnpA1 VAL 73 HB -0.21 0.06 0.04 -0.04 2.12 1.97 3nnpA1 VAL 73 HG13 -0.11 -0.05 -0.14 -0.04 0.97 0.63 3nnpA1 VAL 73 HG23 -0.25 0.04 -0.06 -0.04 0.95 0.64 3nnpA1 ALA 74 H -0.11 0.63 -0.29 -0.55 8.40 8.08 3nnpA1 ALA 74 HA -0.05 -0.10 0.20 -0.75 4.34 3.63 3nnpA1 ALA 74 HB3 -0.11 0.02 -0.26 -0.04 1.41 1.03 3nnpA1 ALA 75 H -0.05 0.62 -0.13 -0.55 8.40 8.30 3nnpA1 ALA 75 HA -0.02 0.04 0.47 -0.75 4.34 4.07 3nnpA1 ALA 75 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 3nnpA1 LEU 76 H -0.02 0.52 -0.42 -0.55 8.37 7.90 3nnpA1 LEU 76 HA -0.01 0.03 0.37 -0.75 4.35 3.99 3nnpA1 LEU 76 HB2 -0.02 0.06 0.11 -0.04 1.64 1.74 3nnpA1 LEU 76 HB3 -0.01 -0.13 -0.04 -0.04 1.64 1.42 3nnpA1 LEU 76 HG -0.01 0.17 -0.11 -0.04 1.64 1.65 3nnpA1 LEU 76 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.79 3nnpA1 LEU 76 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.71 3nnpA1 GLU 77 H -0.01 0.49 -0.15 -0.55 8.60 8.38 3nnpA1 GLU 77 HA 0.02 0.10 0.64 -0.75 4.29 4.30 3nnpA1 GLU 77 HB2 0.02 0.08 0.02 -0.04 2.09 2.17 3nnpA1 GLU 77 HB3 0.03 -0.14 0.03 -0.04 1.99 1.87 3nnpA1 GLU 77 HG2 0.05 0.05 -0.07 -0.04 2.34 2.33 3nnpA1 GLU 77 HG3 0.13 -0.08 -0.08 -0.04 2.34 2.27 3nnpA1 GLY 78 H -0.01 0.38 -0.48 -0.55 8.43 7.77 3nnpA1 GLY 78 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 3nnpA1 GLY 78 HA3 -0.01 -0.01 0.44 -0.51 4.01 3.93 3nnpA1 GLY 79 H -0.01 0.32 -0.21 -0.55 8.43 7.99 3nnpA1 GLY 79 HA2 -0.00 0.05 0.73 -0.51 4.01 4.28 3nnpA1 GLY 79 HA3 -0.01 -0.04 0.13 -0.51 4.01 3.58 3nnpA1 THR 80 H -0.01 0.68 0.46 -0.55 8.28 8.87 3nnpA1 THR 80 HA -0.03 0.20 0.66 -0.75 4.39 4.47 3nnpA1 THR 80 HB -0.02 -0.04 0.01 -0.04 4.32 4.23 3nnpA1 THR 80 HG23 -0.01 -0.05 -0.22 -0.04 1.22 0.91 3nnpA1 ARG 81 H -0.05 0.34 0.27 -0.55 8.46 8.46 3nnpA1 ARG 81 HA -0.23 0.18 0.77 -0.75 4.34 4.31 3nnpA1 ARG 81 HB2 -0.02 -0.10 0.05 -0.04 1.90 1.79 3nnpA1 ARG 81 HB3 -0.51 0.08 -0.03 -0.04 1.80 1.30 3nnpA1 ARG 81 HG2 -0.06 0.00 -0.61 -0.04 1.67 0.96 3nnpA1 ARG 81 HG3 0.02 -0.07 -0.11 -0.04 1.67 1.48 3nnpA1 ARG 81 HD2 -0.20 0.08 0.06 -0.04 3.22 3.12 3nnpA1 ARG 81 HD3 -0.09 -0.01 -0.05 -0.04 3.22 3.04 3nnpA1 ALA 82 H -0.43 0.27 0.16 -0.55 8.40 7.84 3nnpA1 ALA 82 HA -0.18 0.23 1.04 -0.75 4.34 4.67 3nnpA1 ALA 82 HB3 -0.18 0.01 0.05 -0.04 1.41 1.25 3nnpA1 PHE 83 H 0.10 0.65 0.38 -0.55 8.34 8.93 3nnpA1 PHE 83 HA -0.14 0.16 0.84 -0.75 4.62 4.72 3nnpA1 PHE 83 HB2 0.18 -0.11 0.09 -0.04 3.15 3.26 3nnpA1 PHE 83 HB3 -0.29 0.06 -0.01 -0.04 3.06 2.78 3nnpA1 PHE 83 HD2 0.03 0.02 -0.15 -0.04 7.28 7.14 3nnpA1 PHE 83 HE2 0.02 -0.01 -0.14 -0.04 7.38 7.21 3nnpA1 PHE 83 HZ 0.01 0.06 -0.03 -0.04 7.32 7.32 3nnpA1 ALA 84 H -0.16 0.24 0.16 -0.55 8.40 8.10 3nnpA1 ALA 84 HA 0.00 0.22 0.97 -0.75 4.34 4.77 3nnpA1 ALA 84 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 3nnpA1 PHE 85 H 0.25 0.51 0.30 -0.55 8.34 8.85 3nnpA1 PHE 85 HA 0.11 0.28 0.80 -0.75 4.62 5.05 3nnpA1 PHE 85 HB2 0.11 -0.16 -0.06 -0.04 3.15 3.00 3nnpA1 PHE 85 HB3 0.09 0.01 -0.02 -0.04 3.06 3.10 3nnpA1 PHE 85 HD2 0.10 -0.01 -0.26 -0.04 7.28 7.07 3nnpA1 PHE 85 HE2 0.11 0.00 -0.09 -0.04 7.38 7.36 3nnpA1 PHE 85 HZ -0.00 0.07 -0.11 -0.04 7.32 7.24 3nnpA1 ALA 86 H 0.27 0.75 0.10 -0.55 8.40 8.96 3nnpA1 ALA 86 HA 0.13 0.08 0.30 -0.75 4.34 4.10 3nnpA1 ALA 86 HB3 0.12 0.04 -0.02 -0.04 1.41 1.51 3nnpA1 SER 87 H 0.19 0.23 -0.17 -0.55 8.46 8.16 3nnpA1 SER 87 HA 0.11 0.10 0.23 -0.75 4.49 4.19 3nnpA1 SER 87 HB2 0.08 -0.06 0.09 -0.04 3.95 4.01 3nnpA1 SER 87 HB3 0.08 0.30 -0.16 -0.04 3.93 4.11 3nnpA1 GLY 88 H 0.08 0.22 0.05 -0.55 8.43 8.23 3nnpA1 GLY 88 HA2 0.12 0.14 0.64 -0.51 4.01 4.40 3nnpA1 GLY 88 HA3 0.06 0.04 0.40 -0.51 4.01 3.99 3nnpA1 MET 89 H 0.06 0.10 -0.16 -0.55 8.47 7.92 3nnpA1 MET 89 HA 0.02 0.08 0.28 -0.75 4.52 4.14 3nnpA1 MET 89 HB2 0.05 -0.02 0.01 -0.04 2.15 2.14 3nnpA1 MET 89 HB3 0.02 0.14 -0.10 -0.04 2.03 2.05 3nnpA1 MET 89 HG2 0.10 -0.05 -0.02 -0.04 2.63 2.62 3nnpA1 MET 89 HG3 0.05 0.14 -0.04 -0.04 2.56 2.66 3nnpA1 MET 89 HE3 -0.09 0.06 -0.11 -0.04 2.10 1.92 3nnpA1 ALA 90 H 0.05 0.00 -0.40 -0.55 8.40 7.51 3nnpA1 ALA 90 HA -0.02 0.15 0.39 -0.75 4.34 4.10 3nnpA1 ALA 90 HB3 0.12 -0.00 0.02 -0.04 1.41 1.50 3nnpA1 ALA 91 H -0.03 0.29 -0.18 -0.55 8.40 7.94 3nnpA1 ALA 91 HA -1.43 0.11 0.49 -0.75 4.34 2.75 3nnpA1 ALA 91 HB3 0.12 0.02 0.01 -0.04 1.41 1.51 3nnpA1 THR 92 H 0.00 0.43 -0.16 -0.55 8.28 8.01 3nnpA1 THR 92 HA 0.28 0.01 0.29 -0.75 4.39 4.21 3nnpA1 THR 92 HB -0.03 0.09 0.11 -0.04 4.32 4.46 3nnpA1 THR 92 HG23 -0.41 -0.00 -0.18 -0.04 1.22 0.59 3nnpA1 SER 93 H -0.04 0.69 0.01 -0.55 8.46 8.57 3nnpA1 SER 93 HA 0.01 0.02 0.40 -0.75 4.49 4.16 3nnpA1 SER 93 HB2 -0.05 0.01 0.06 -0.04 3.95 3.94 3nnpA1 SER 93 HB3 -0.01 0.04 -0.07 -0.04 3.93 3.85 3nnpA1 THR 94 H -0.22 0.46 -0.36 -0.55 8.28 7.62 3nnpA1 THR 94 HA -0.04 0.09 0.47 -0.75 4.39 4.17 3nnpA1 THR 94 HB -0.58 0.00 0.06 -0.04 4.32 3.76 3nnpA1 THR 94 HG23 0.10 -0.00 -0.28 -0.04 1.22 1.00 3nnpA1 VAL 95 H -0.10 0.56 -0.05 -0.55 8.24 8.10 3nnpA1 VAL 95 HA 0.04 0.00 0.40 -0.75 4.13 3.82 3nnpA1 VAL 95 HB 0.24 0.09 0.10 -0.04 2.12 2.50 3nnpA1 VAL 95 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.96 3nnpA1 VAL 95 HG23 0.05 0.00 -0.03 -0.04 0.95 0.93 3nnpA1 MET 96 H 0.09 0.55 -0.27 -0.55 8.47 8.29 3nnpA1 MET 96 HA 0.10 -0.02 0.22 -0.75 4.52 4.07 3nnpA1 MET 96 HB2 0.06 0.14 0.01 -0.04 2.15 2.33 3nnpA1 MET 96 HB3 0.04 -0.01 -0.02 -0.04 2.03 2.00 3nnpA1 MET 96 HG2 0.13 0.28 -0.04 -0.04 2.63 2.96 3nnpA1 MET 96 HG3 0.20 -0.09 -0.12 -0.04 2.56 2.51 3nnpA1 MET 96 HE3 -0.20 0.01 -0.12 -0.04 2.10 1.75 3nnpA1 GLU 97 H 0.03 0.37 -0.54 -0.55 8.60 7.92 3nnpA1 GLU 97 HA 0.02 0.12 0.43 -0.75 4.29 4.12 3nnpA1 GLU 97 HB2 0.02 0.09 0.12 -0.04 2.09 2.28 3nnpA1 GLU 97 HB3 0.03 -0.05 0.11 -0.04 1.99 2.05 3nnpA1 GLU 97 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 3nnpA1 GLU 97 HG3 0.02 0.18 0.03 -0.04 2.34 2.53 3nnpA1 LEU 98 H 0.04 0.47 -0.49 -0.55 8.37 7.83 3nnpA1 LEU 98 HA 0.03 -0.01 0.53 -0.75 4.35 4.15 3nnpA1 LEU 98 HB2 0.04 0.09 0.05 -0.04 1.64 1.79 3nnpA1 LEU 98 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.52 3nnpA1 LEU 98 HG 0.03 0.07 0.04 -0.04 1.64 1.74 3nnpA1 LEU 98 HD13 0.04 -0.04 -0.02 -0.04 0.93 0.87 3nnpA1 LEU 98 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3nnpA1 LEU 99 H 0.01 0.42 -0.23 -0.55 8.37 8.03 3nnpA1 LEU 99 HA -0.01 0.01 0.54 -0.75 4.35 4.14 3nnpA1 LEU 99 HB2 -0.04 0.07 0.01 -0.04 1.64 1.64 3nnpA1 LEU 99 HB3 -0.05 0.05 -0.02 -0.04 1.64 1.58 3nnpA1 LEU 99 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 3nnpA1 LEU 99 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.63 3nnpA1 LEU 99 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 3nnpA1 ASP 100 H -0.01 0.08 0.16 -0.55 8.40 8.08 3nnpA1 ASP 100 HA -0.00 0.04 0.62 -0.75 4.63 4.53 3nnpA1 ASP 100 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 3nnpA1 ASP 100 HB3 -0.01 0.05 0.08 -0.04 2.70 2.77 3nnpA1 ALA 101 H -0.01 0.05 0.17 -0.55 8.40 8.06 3nnpA1 ALA 101 HA -0.03 0.19 0.53 -0.75 4.34 4.27 3nnpA1 ALA 101 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 3nnpA1 GLY 102 H -0.05 0.38 0.10 -0.55 8.43 8.31 3nnpA1 GLY 102 HA2 -0.05 0.41 0.40 -0.51 4.01 4.26 3nnpA1 GLY 102 HA3 -0.04 -0.02 0.50 -0.51 4.01 3.95 3nnpA1 SER 103 H -0.07 0.38 -0.34 -0.55 8.46 7.88 3nnpA1 SER 103 HA -0.05 0.07 0.42 -0.75 4.49 4.18 3nnpA1 SER 103 HB2 -0.12 -0.08 -0.04 -0.04 3.95 3.66 3nnpA1 SER 103 HB3 -0.09 -0.02 0.01 -0.04 3.93 3.79 3nnpA1 HIS 104 H 0.00 0.55 0.25 -0.55 8.41 8.67 3nnpA1 HIS 104 HA -0.27 0.34 0.99 -0.75 4.63 4.94 3nnpA1 HIS 104 HB2 -0.11 0.02 -0.04 -0.04 3.26 3.09 3nnpA1 HIS 104 HB3 -0.09 -0.10 -0.27 -0.04 3.20 2.70 3nnpA1 HIS 104 HD2 -0.14 -0.05 -0.40 -0.04 6.97 6.33 3nnpA1 HIS 104 HE1 -0.03 0.17 -0.11 -0.04 7.75 7.74 3nnpA1 VAL 105 H -0.77 0.91 0.46 -0.55 8.24 8.29 3nnpA1 VAL 105 HA -0.31 0.12 0.80 -0.75 4.13 3.99 3nnpA1 VAL 105 HB -0.18 0.02 0.10 -0.04 2.12 2.02 3nnpA1 VAL 105 HG13 -0.61 0.03 -0.30 -0.04 0.97 0.05 3nnpA1 VAL 105 HG23 -0.08 -0.02 -0.28 -0.04 0.95 0.52 3nnpA1 VAL 106 H -0.10 0.49 0.30 -0.55 8.24 8.39 3nnpA1 VAL 106 HA -0.14 0.23 1.10 -0.75 4.13 4.56 3nnpA1 VAL 106 HB 0.07 0.09 0.15 -0.04 2.12 2.39 3nnpA1 VAL 106 HG13 0.11 0.03 -0.12 -0.04 0.97 0.95 3nnpA1 VAL 106 HG23 0.26 -0.03 -0.11 -0.04 0.95 1.04 3nnpA1 ALA 107 H -0.06 0.59 0.27 -0.55 8.40 8.66 3nnpA1 ALA 107 HA 0.26 0.10 0.99 -0.75 4.34 4.94 3nnpA1 ALA 107 HB3 0.19 0.01 -0.08 -0.04 1.41 1.49 3nnpA1 MET 108 H 0.25 0.57 0.27 -0.55 8.47 9.02 3nnpA1 MET 108 HA 0.13 0.06 0.62 -0.75 4.52 4.58 3nnpA1 MET 108 HB2 0.15 0.10 0.30 -0.04 2.15 2.65 3nnpA1 MET 108 HB3 0.22 -0.04 0.05 -0.04 2.03 2.22 3nnpA1 MET 108 HG2 0.05 0.10 0.08 -0.04 2.63 2.82 3nnpA1 MET 108 HG3 0.08 -0.01 -0.11 -0.04 2.56 2.49 3nnpA1 MET 108 HE3 0.04 0.03 -0.09 -0.04 2.10 2.04 3nnpA1 ASP 109 H 0.15 0.28 0.14 -0.55 8.40 8.43 3nnpA1 ASP 109 HA 0.36 0.13 0.33 -0.75 4.63 4.70 3nnpA1 ASP 109 HB2 0.10 0.08 -0.09 -0.04 2.71 2.76 3nnpA1 ASP 109 HB3 0.20 0.05 -0.45 -0.04 2.70 2.46 3nnpA1 ASP 110 H 0.08 -0.00 -0.25 -0.55 8.40 7.68 3nnpA1 ASP 110 HA -0.03 0.18 0.43 -0.75 4.63 4.46 3nnpA1 ASP 110 HB2 0.03 -0.05 0.04 -0.04 2.71 2.69 3nnpA1 ASP 110 HB3 0.03 -0.07 0.10 -0.04 2.70 2.71 3nnpA1 LEU 111 H 0.03 0.47 -0.61 -0.55 8.37 7.71 3nnpA1 LEU 111 HA 0.12 -0.09 0.21 -0.75 4.35 3.84 3nnpA1 LEU 111 HB2 0.21 0.24 -0.03 -0.04 1.64 2.02 3nnpA1 LEU 111 HB3 0.06 -0.01 -0.16 -0.04 1.64 1.49 3nnpA1 LEU 111 HG -0.03 -0.12 -0.08 -0.04 1.64 1.36 3nnpA1 LEU 111 HD13 0.35 0.01 -0.05 -0.04 0.93 1.20 3nnpA1 LEU 111 HD23 0.10 0.03 -0.17 -0.04 0.89 0.81 3nnpA1 TYR 112 H 0.16 0.05 0.14 -0.55 8.29 8.09 3nnpA1 TYR 112 HA -0.04 0.14 0.52 -0.75 4.56 4.43 3nnpA1 TYR 112 HB2 -0.04 0.07 0.15 -0.04 3.06 3.20 3nnpA1 TYR 112 HB3 -0.01 -0.04 0.12 -0.04 2.98 3.02 3nnpA1 TYR 112 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.08 3nnpA1 TYR 112 HE2 0.02 0.10 -0.01 -0.04 6.85 6.91 3nnpA1 GLY 113 H -0.62 0.18 0.17 -0.55 8.43 7.62 3nnpA1 GLY 113 HA2 -0.26 0.18 0.36 -0.51 4.01 3.78 3nnpA1 GLY 113 HA3 -0.44 0.11 0.33 -0.51 4.01 3.51 3nnpA1 GLY 114 H -1.34 0.07 -0.14 -0.55 8.43 6.47 3nnpA1 GLY 114 HA2 -0.12 0.16 0.37 -0.51 4.01 3.91 3nnpA1 GLY 114 HA3 0.06 0.01 0.22 -0.51 4.01 3.79 3nnpA1 THR 115 H 0.00 0.10 -0.38 -0.55 8.28 7.45 3nnpA1 THR 115 HA -0.50 0.07 0.45 -0.75 4.39 3.66 3nnpA1 THR 115 HB -0.32 0.11 -0.01 -0.04 4.32 4.07 3nnpA1 THR 115 HG23 -1.67 0.01 -0.10 -0.04 1.22 -0.58 3nnpA1 PHE 116 H -0.14 0.59 -0.16 -0.55 8.34 8.08 3nnpA1 PHE 116 HA -0.28 0.02 0.29 -0.75 4.62 3.89 3nnpA1 PHE 116 HB2 -0.25 0.01 -0.03 -0.04 3.15 2.84 3nnpA1 PHE 116 HB3 -0.26 0.12 0.05 -0.04 3.06 2.93 3nnpA1 PHE 116 HD2 -0.47 0.02 -0.12 -0.04 7.28 6.67 3nnpA1 PHE 116 HE2 -0.77 0.02 -0.05 -0.04 7.38 6.54 3nnpA1 PHE 116 HZ -0.27 0.03 -0.03 -0.04 7.32 7.01 3nnpA1 ARG 117 H -0.11 0.48 -0.22 -0.55 8.46 8.06 3nnpA1 ARG 117 HA -0.18 0.05 0.32 -0.75 4.34 3.78 3nnpA1 ARG 117 HB2 -0.03 0.04 0.04 -0.04 1.90 1.91 3nnpA1 ARG 117 HB3 -0.09 -0.03 0.10 -0.04 1.80 1.74 3nnpA1 ARG 117 HG2 -0.07 0.00 -0.33 -0.04 1.67 1.23 3nnpA1 ARG 117 HG3 -0.06 0.01 -0.04 -0.04 1.67 1.54 3nnpA1 ARG 117 HD2 -0.03 0.04 -0.06 -0.04 3.22 3.12 3nnpA1 ARG 117 HD3 -0.04 0.02 -0.05 -0.04 3.22 3.11 3nnpA1 LEU 118 H -0.24 0.42 -0.30 -0.55 8.37 7.70 3nnpA1 LEU 118 HA -0.07 0.03 0.32 -0.75 4.35 3.87 3nnpA1 LEU 118 HB2 -0.11 -0.03 0.07 -0.04 1.64 1.53 3nnpA1 LEU 118 HB3 -0.29 0.07 0.15 -0.04 1.64 1.53 3nnpA1 LEU 118 HG 0.07 0.01 -0.29 -0.04 1.64 1.39 3nnpA1 LEU 118 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 3nnpA1 LEU 118 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 3nnpA1 PHE 119 H -0.35 0.59 -0.13 -0.55 8.34 7.89 3nnpA1 PHE 119 HA -0.46 0.00 0.30 -0.75 4.62 3.71 3nnpA1 PHE 119 HB2 -0.63 0.07 0.12 -0.04 3.15 2.67 3nnpA1 PHE 119 HB3 -1.81 -0.00 -0.08 -0.04 3.06 1.12 3nnpA1 PHE 119 HD2 -0.34 -0.04 -0.15 -0.04 7.28 6.70 3nnpA1 PHE 119 HE2 -0.49 -0.03 -0.14 -0.04 7.38 6.68 3nnpA1 PHE 119 HZ -1.72 -0.05 -0.13 -0.04 7.32 5.38 3nnpA1 GLU 120 H -0.49 0.69 -0.01 -0.55 8.60 8.24 3nnpA1 GLU 120 HA -0.11 0.08 0.43 -0.75 4.29 3.93 3nnpA1 GLU 120 HB2 -0.92 0.12 0.08 -0.04 2.09 1.33 3nnpA1 GLU 120 HB3 -0.29 0.01 -0.06 -0.04 1.99 1.61 3nnpA1 GLU 120 HG2 -0.26 -0.07 -0.05 -0.04 2.34 1.92 3nnpA1 GLU 120 HG3 -0.87 -0.01 -0.01 -0.04 2.34 1.40 3nnpA1 ARG 121 H -0.16 0.57 -0.08 -0.55 8.46 8.24 3nnpA1 ARG 121 HA -0.05 0.20 0.81 -0.75 4.34 4.55 3nnpA1 ARG 121 HB2 -0.07 0.11 0.07 -0.04 1.90 1.96 3nnpA1 ARG 121 HB3 -0.04 -0.03 0.14 -0.04 1.80 1.84 3nnpA1 ARG 121 HG2 -0.05 0.04 -0.11 -0.04 1.67 1.51 3nnpA1 ARG 121 HG3 -0.14 -0.08 -0.08 -0.04 1.67 1.33 3nnpA1 ARG 121 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3nnpA1 ARG 121 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.11 3nnpA1 VAL 122 H -0.04 0.23 -0.13 -0.55 8.24 7.75 3nnpA1 VAL 122 HA -0.00 0.19 0.85 -0.75 4.13 4.41 3nnpA1 VAL 122 HB -0.00 0.12 0.21 -0.04 2.12 2.40 3nnpA1 VAL 122 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3nnpA1 VAL 122 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.74 3nnpA1 ARG 123 H 0.04 0.63 0.21 -0.55 8.46 8.79 3nnpA1 ARG 123 HA 0.05 0.02 0.17 -0.75 4.34 3.82 3nnpA1 ARG 123 HB2 0.17 0.08 0.03 -0.04 1.90 2.15 3nnpA1 ARG 123 HB3 0.10 0.00 -0.02 -0.04 1.80 1.84 3nnpA1 ARG 123 HG2 0.05 -0.06 -0.13 -0.04 1.67 1.48 3nnpA1 ARG 123 HG3 0.09 -0.03 -0.12 -0.04 1.67 1.57 3nnpA1 ARG 123 HD2 0.04 0.07 -0.12 -0.04 3.22 3.17 3nnpA1 ARG 123 HD3 0.04 -0.04 -0.15 -0.04 3.22 3.03 3nnpA1 ARG 124 H 0.14 0.47 0.07 -0.55 8.46 8.59 3nnpA1 ARG 124 HA 0.10 0.31 0.68 -0.75 4.34 4.68 3nnpA1 ARG 124 HB2 0.06 0.04 0.11 -0.04 1.90 2.07 3nnpA1 ARG 124 HB3 0.07 -0.01 0.00 -0.04 1.80 1.82 3nnpA1 ARG 124 HG2 0.32 0.15 0.11 -0.04 1.67 2.20 3nnpA1 ARG 124 HG3 0.16 -0.03 0.13 -0.04 1.67 1.90 3nnpA1 ARG 124 HD2 0.10 0.01 0.04 -0.04 3.22 3.33 3nnpA1 ARG 124 HD3 0.20 -0.09 0.08 -0.04 3.22 3.36 3nnpA1 ARG 125 H 0.03 0.15 -0.26 -0.55 8.46 7.83 3nnpA1 ARG 125 HA 0.02 0.05 0.38 -0.75 4.34 4.03 3nnpA1 ARG 125 HB2 0.01 -0.02 0.03 -0.04 1.90 1.88 3nnpA1 ARG 125 HB3 0.01 0.16 0.02 -0.04 1.80 1.95 3nnpA1 ARG 125 HG2 0.01 0.02 -0.20 -0.04 1.67 1.45 3nnpA1 ARG 125 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 3nnpA1 ARG 125 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 3nnpA1 ARG 125 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 3nnpA1 THR 126 H 0.03 0.31 -0.10 -0.55 8.28 7.96 3nnpA1 THR 126 HA 0.01 0.07 0.31 -0.75 4.39 4.03 3nnpA1 THR 126 HB 0.02 0.26 -0.00 -0.04 4.32 4.56 3nnpA1 THR 126 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.98 3nnpA1 ALA 127 H 0.02 0.46 0.01 -0.55 8.40 8.35 3nnpA1 ALA 127 HA 0.00 0.19 0.89 -0.75 4.34 4.66 3nnpA1 ALA 127 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 3nnpA1 GLY 128 H 0.00 0.28 -0.04 -0.55 8.43 8.12 3nnpA1 GLY 128 HA2 -0.01 0.17 0.36 -0.51 4.01 4.02 3nnpA1 GLY 128 HA3 -0.02 -0.04 0.42 -0.51 4.01 3.86 3nnpA1 LEU 129 H -0.02 0.28 0.01 -0.55 8.37 8.09 3nnpA1 LEU 129 HA -0.20 0.16 0.20 -0.75 4.35 3.76 3nnpA1 LEU 129 HB2 -0.08 -0.11 -0.21 -0.04 1.64 1.20 3nnpA1 LEU 129 HB3 -0.75 0.02 -0.19 -0.04 1.64 0.68 3nnpA1 LEU 129 HG -0.07 -0.04 -0.17 -0.04 1.64 1.32 3nnpA1 LEU 129 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.61 3nnpA1 LEU 129 HD23 -0.14 -0.00 -0.14 -0.04 0.89 0.57 3nnpA1 ASP 130 H -0.30 0.74 0.21 -0.55 8.40 8.50 3nnpA1 ASP 130 HA -0.10 0.11 0.94 -0.75 4.63 4.83 3nnpA1 ASP 130 HB2 -0.05 0.11 -0.01 -0.04 2.71 2.72 3nnpA1 ASP 130 HB3 0.02 -0.05 0.04 -0.04 2.70 2.67 3nnpA1 PHE 131 H 0.07 0.20 0.15 -0.55 8.34 8.20 3nnpA1 PHE 131 HA -0.38 0.38 1.00 -0.75 4.62 4.87 3nnpA1 PHE 131 HB2 -0.14 -0.02 -0.00 -0.04 3.15 2.95 3nnpA1 PHE 131 HB3 -0.84 -0.04 -0.11 -0.04 3.06 2.02 3nnpA1 PHE 131 HD2 -0.35 0.03 -0.18 -0.04 7.28 6.74 3nnpA1 PHE 131 HE2 -0.78 0.03 -0.18 -0.04 7.38 6.40 3nnpA1 PHE 131 HZ -0.51 -0.00 -0.16 -0.04 7.32 6.60 3nnpA1 SER 132 H -0.24 0.59 0.33 -0.55 8.46 8.60 3nnpA1 SER 132 HA 0.10 0.13 0.68 -0.75 4.49 4.65 3nnpA1 SER 132 HB2 0.10 -0.06 0.14 -0.04 3.95 4.08 3nnpA1 SER 132 HB3 0.13 0.02 0.00 -0.04 3.93 4.04 3nnpA1 PHE 133 H 0.27 0.20 0.02 -0.55 8.34 8.29 3nnpA1 PHE 133 HA 0.15 0.24 0.80 -0.75 4.62 5.06 3nnpA1 PHE 133 HB2 0.14 0.02 0.16 -0.04 3.15 3.42 3nnpA1 PHE 133 HB3 0.13 -0.05 0.04 -0.04 3.06 3.13 3nnpA1 PHE 133 HD2 0.19 0.07 -0.12 -0.04 7.28 7.38 3nnpA1 PHE 133 HE2 0.13 -0.00 -0.11 -0.04 7.38 7.36 3nnpA1 PHE 133 HZ -0.36 -0.03 -0.09 -0.04 7.32 6.80 3nnpA1 VAL 134 H 0.17 0.65 0.28 -0.55 8.24 8.79 3nnpA1 VAL 134 HA 0.13 0.21 0.79 -0.75 4.13 4.50 3nnpA1 VAL 134 HB 0.15 -0.04 -0.12 -0.04 2.12 2.08 3nnpA1 VAL 134 HG13 0.14 -0.00 -0.48 -0.04 0.97 0.59 3nnpA1 VAL 134 HG23 0.12 0.06 -0.31 -0.04 0.95 0.78 3nnpA1 ASP 135 H 0.09 0.27 0.10 -0.55 8.40 8.31 3nnpA1 ASP 135 HA 0.07 -0.04 0.76 -0.75 4.63 4.67 3nnpA1 ASP 135 HB2 0.06 0.07 0.13 -0.04 2.71 2.93 3nnpA1 ASP 135 HB3 0.06 0.07 0.20 -0.04 2.70 3.00 3nnpA1 LEU 136 H 0.06 0.26 0.26 -0.55 8.37 8.40 3nnpA1 LEU 136 HA 0.05 0.15 0.24 -0.75 4.35 4.04 3nnpA1 LEU 136 HB2 0.00 -0.05 0.05 -0.04 1.64 1.61 3nnpA1 LEU 136 HB3 -0.07 0.00 0.01 -0.04 1.64 1.54 3nnpA1 LEU 136 HG 0.04 0.15 -0.07 -0.04 1.64 1.71 3nnpA1 LEU 136 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.66 3nnpA1 LEU 136 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.56 3nnpA1 THR 137 H 0.04 0.02 -0.37 -0.55 8.28 7.43 3nnpA1 THR 137 HA 0.03 0.09 0.59 -0.75 4.39 4.34 3nnpA1 THR 137 HB 0.04 0.05 0.16 -0.04 4.32 4.53 3nnpA1 THR 137 HG23 0.04 0.04 0.04 -0.04 1.22 1.30 3nnpA1 ASP 138 H 0.05 0.37 -0.47 -0.55 8.40 7.80 3nnpA1 ASP 138 HA 0.04 0.25 0.89 -0.75 4.63 5.06 3nnpA1 ASP 138 HB2 0.04 0.04 -0.05 -0.04 2.71 2.70 3nnpA1 ASP 138 HB3 0.06 0.09 0.21 -0.04 2.70 3.02 3nnpA1 PRO 139 HA 0.17 0.05 0.24 -0.51 4.44 4.40 3nnpA1 PRO 139 HB2 0.07 0.05 -0.00 -0.04 2.28 2.36 3nnpA1 PRO 139 HB3 0.11 0.09 0.01 -0.04 2.02 2.20 3nnpA1 PRO 139 HG2 0.05 0.06 0.03 -0.04 2.03 2.13 3nnpA1 PRO 139 HG3 0.05 0.03 -0.01 -0.04 2.03 2.06 3nnpA1 PRO 139 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 3nnpA1 PRO 139 HD3 0.04 0.29 -0.00 -0.04 3.65 3.94 3nnpA1 ALA 140 H 0.06 0.09 -0.41 -0.55 8.40 7.59 3nnpA1 ALA 140 HA 0.02 0.11 0.37 -0.75 4.34 4.09 3nnpA1 ALA 140 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 3nnpA1 ALA 141 H 0.06 0.14 -0.13 -0.55 8.40 7.92 3nnpA1 ALA 141 HA 0.04 0.09 0.47 -0.75 4.34 4.19 3nnpA1 ALA 141 HB3 0.07 0.03 0.06 -0.04 1.41 1.54 3nnpA1 PHE 142 H 0.20 0.36 -0.26 -0.55 8.34 8.08 3nnpA1 PHE 142 HA 0.01 0.02 0.36 -0.75 4.62 4.25 3nnpA1 PHE 142 HB2 0.01 -0.10 -0.06 -0.04 3.15 2.96 3nnpA1 PHE 142 HB3 -0.00 0.13 0.10 -0.04 3.06 3.24 3nnpA1 PHE 142 HD2 -0.01 -0.01 -0.04 -0.04 7.28 7.18 3nnpA1 PHE 142 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.24 3nnpA1 PHE 142 HZ -0.02 0.02 -0.15 -0.04 7.32 7.13 3nnpA1 LYS 143 H -0.07 0.50 -0.11 -0.55 8.42 8.18 3nnpA1 LYS 143 HA -0.66 0.04 0.31 -0.75 4.32 3.25 3nnpA1 LYS 143 HB2 -0.14 -0.00 0.12 -0.04 1.87 1.81 3nnpA1 LYS 143 HB3 -0.10 0.09 0.13 -0.04 1.79 1.87 3nnpA1 LYS 143 HG2 -0.15 0.03 -0.12 -0.04 1.46 1.18 3nnpA1 LYS 143 HG3 -0.23 -0.00 0.02 -0.04 1.46 1.21 3nnpA1 LYS 143 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 3nnpA1 LYS 143 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 3nnpA1 LYS 143 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 3nnpA1 LYS 143 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 3nnpA1 ALA 144 H -0.08 0.42 -0.27 -0.55 8.40 7.93 3nnpA1 ALA 144 HA -0.07 0.05 0.40 -0.75 4.34 3.97 3nnpA1 ALA 144 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 3nnpA1 ALA 145 H -0.14 0.40 -0.72 -0.55 8.40 7.39 3nnpA1 ALA 145 HA -0.00 0.12 0.72 -0.75 4.34 4.42 3nnpA1 ALA 145 HB3 0.08 -0.02 0.01 -0.04 1.41 1.44 3nnpA1 ILE 146 H -0.21 0.33 -0.15 -0.55 8.25 7.67 3nnpA1 ILE 146 HA -0.04 -0.04 0.32 -0.75 4.18 3.67 3nnpA1 ILE 146 HB -0.35 0.11 0.11 -0.04 1.89 1.71 3nnpA1 ILE 146 HG12 -0.38 -0.08 -0.09 -0.04 1.49 0.89 3nnpA1 ILE 146 HG13 -0.75 0.17 0.03 -0.04 1.21 0.61 3nnpA1 ILE 146 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 3nnpA1 ILE 146 HD13 -0.94 -0.02 -0.13 -0.04 0.88 -0.25 3nnpA1 ARG 147 H 0.02 0.12 0.22 -0.55 8.46 8.26 3nnpA1 ARG 147 HA -0.05 0.19 0.69 -0.75 4.34 4.42 3nnpA1 ARG 147 HB2 -0.12 -0.12 -0.01 -0.04 1.90 1.61 3nnpA1 ARG 147 HB3 -0.11 -0.05 0.14 -0.04 1.80 1.74 3nnpA1 ARG 147 HG2 -0.13 0.18 -0.48 -0.04 1.67 1.20 3nnpA1 ARG 147 HG3 -0.39 0.03 -0.06 -0.04 1.67 1.20 3nnpA1 ARG 147 HD2 -0.18 -0.06 -0.01 -0.04 3.22 2.93 3nnpA1 ARG 147 HD3 -0.20 0.05 -0.07 -0.04 3.22 2.96 3nnpA1 ALA 148 H -0.03 0.15 0.15 -0.55 8.40 8.13 3nnpA1 ALA 148 HA 0.00 0.15 0.39 -0.75 4.34 4.14 3nnpA1 ALA 148 HB3 -0.02 0.00 0.11 -0.04 1.41 1.47 3nnpA1 ASP 149 H -0.04 -0.05 -0.21 -0.55 8.40 7.56 3nnpA1 ASP 149 HA -0.01 0.13 0.46 -0.75 4.63 4.46 3nnpA1 ASP 149 HB2 -0.06 -0.09 0.07 -0.04 2.71 2.58 3nnpA1 ASP 149 HB3 -0.04 -0.01 -0.12 -0.04 2.70 2.49 3nnpA1 THR 150 H 0.04 0.47 -0.39 -0.55 8.28 7.85 3nnpA1 THR 150 HA 0.10 0.08 0.38 -0.75 4.39 4.20 3nnpA1 THR 150 HB 0.07 0.15 0.11 -0.04 4.32 4.61 3nnpA1 THR 150 HG23 0.04 -0.03 -0.15 -0.04 1.22 1.03 3nnpA1 LYS 151 H -0.03 0.55 0.45 -0.55 8.42 8.83 3nnpA1 LYS 151 HA 0.02 0.36 1.09 -0.75 4.32 5.03 3nnpA1 LYS 151 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 3nnpA1 LYS 151 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 3nnpA1 LYS 151 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.36 3nnpA1 LYS 151 HG3 0.00 0.07 0.09 -0.04 1.46 1.59 3nnpA1 LYS 151 HD2 -0.01 0.09 -0.31 -0.04 1.69 1.42 3nnpA1 LYS 151 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.54 3nnpA1 LYS 151 HE2 0.01 0.23 -0.14 -0.04 2.99 3.05 3nnpA1 LYS 151 HE3 -0.00 0.00 -0.11 -0.04 2.99 2.84 3nnpA1 MET 152 H -0.01 0.18 0.29 -0.55 8.47 8.38 3nnpA1 MET 152 HA 0.05 0.24 0.85 -0.75 4.52 4.91 3nnpA1 MET 152 HB2 0.03 0.11 -0.26 -0.04 2.15 1.99 3nnpA1 MET 152 HB3 -0.01 -0.05 -0.05 -0.04 2.03 1.89 3nnpA1 MET 152 HG2 0.15 -0.05 -0.47 -0.04 2.63 2.22 3nnpA1 MET 152 HG3 0.09 0.01 -0.12 -0.04 2.56 2.50 3nnpA1 MET 152 HE3 0.14 0.01 -0.20 -0.04 2.10 2.01 3nnpA1 VAL 153 H 0.05 0.72 0.32 -0.55 8.24 8.77 3nnpA1 VAL 153 HA 0.07 0.39 1.03 -0.75 4.13 4.86 3nnpA1 VAL 153 HB 0.09 0.04 -0.00 -0.04 2.12 2.21 3nnpA1 VAL 153 HG13 -0.13 -0.01 -0.04 -0.04 0.97 0.75 3nnpA1 VAL 153 HG23 -0.43 -0.03 -0.22 -0.04 0.95 0.23 3nnpA1 TRP 154 H 0.21 0.77 0.39 -0.55 7.97 8.79 3nnpA1 TRP 154 HA 0.03 0.17 0.94 -0.75 4.62 5.01 3nnpA1 TRP 154 HB2 0.16 0.08 -0.07 -0.04 3.23 3.37 3nnpA1 TRP 154 HB3 0.20 -0.12 0.20 -0.04 3.23 3.47 3nnpA1 TRP 154 HD1 0.12 -0.11 -0.29 -0.04 7.22 6.90 3nnpA1 TRP 154 HE1 0.01 -0.12 -0.14 -0.04 10.20 9.92 3nnpA1 TRP 154 HE3 0.18 0.08 -0.16 -0.04 7.59 7.65 3nnpA1 TRP 154 HZ2 0.00 -0.11 -0.10 -0.04 7.44 7.19 3nnpA1 TRP 154 HZ3 0.12 0.08 -0.14 -0.04 7.13 7.14 3nnpA1 TRP 154 HH2 0.05 -0.04 -0.10 -0.04 7.19 7.05 3nnpA1 ILE 155 H -0.36 0.83 0.32 -0.55 8.25 8.49 3nnpA1 ILE 155 HA -0.04 0.03 0.81 -0.75 4.18 4.23 3nnpA1 ILE 155 HB -0.21 0.04 0.11 -0.04 1.89 1.79 3nnpA1 ILE 155 HG12 -0.18 -0.02 -0.19 -0.04 1.49 1.06 3nnpA1 ILE 155 HG13 -0.19 0.04 -0.19 -0.04 1.21 0.84 3nnpA1 ILE 155 HG23 -0.10 -0.02 -0.27 -0.04 0.93 0.49 3nnpA1 ILE 155 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.51 3nnpA1 GLU 156 H 0.03 0.21 0.15 -0.55 8.60 8.44 3nnpA1 GLU 156 HA -0.09 0.20 0.81 -0.75 4.29 4.45 3nnpA1 GLU 156 HB2 0.18 -0.03 0.02 -0.04 2.09 2.22 3nnpA1 GLU 156 HB3 0.07 -0.01 0.08 -0.04 1.99 2.09 3nnpA1 GLU 156 HG2 -0.12 0.08 -0.25 -0.04 2.34 2.01 3nnpA1 GLU 156 HG3 -0.09 0.07 0.07 -0.04 2.34 2.35 3nnpA1 THR 157 H -0.08 0.41 0.05 -0.55 8.28 8.10 3nnpA1 THR 157 HA -0.03 0.04 0.34 -0.75 4.39 3.98 3nnpA1 THR 157 HB -0.03 0.03 -0.07 -0.04 4.32 4.21 3nnpA1 THR 157 HG23 -0.06 0.03 -0.09 -0.04 1.22 1.07 3nnpA1 PRO 158 HA 0.03 0.34 0.36 -0.51 4.44 4.65 3nnpA1 PRO 158 HB2 0.26 0.01 -0.12 -0.04 2.28 2.39 3nnpA1 PRO 158 HB3 0.10 0.08 -0.09 -0.04 2.02 2.08 3nnpA1 PRO 158 HG2 0.14 0.09 -0.02 -0.04 2.03 2.20 3nnpA1 PRO 158 HG3 0.04 0.08 -0.03 -0.04 2.03 2.08 3nnpA1 PRO 158 HD2 0.17 -0.08 0.15 -0.04 3.68 3.89 3nnpA1 PRO 158 HD3 0.05 0.22 0.32 -0.04 3.65 4.19 3nnpA1 THR 159 H 0.02 0.33 0.14 -0.55 8.28 8.22 3nnpA1 THR 159 HA -0.19 0.10 0.44 -0.75 4.39 3.99 3nnpA1 THR 159 HB -0.02 0.24 0.09 -0.04 4.32 4.60 3nnpA1 THR 159 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 3nnpA1 ASN 160 H -0.10 0.25 0.12 -0.55 8.53 8.25 3nnpA1 ASN 160 HA 0.20 0.18 0.70 -0.75 4.76 5.09 3nnpA1 ASN 160 HB2 -0.37 -0.01 -0.00 -0.04 2.88 2.45 3nnpA1 ASN 160 HB3 0.06 -0.04 0.12 -0.04 2.79 2.89 3nnpA1 ASN 160 HD21 0.41 0.09 -0.04 -0.04 7.03 7.45 3nnpA1 ASN 160 HD22 0.39 -0.11 -0.01 -0.04 7.74 7.96 3nnpA1 PRO 161 HA 0.25 0.09 0.33 -0.51 4.44 4.59 3nnpA1 PRO 161 HB2 0.11 0.07 0.02 -0.04 2.28 2.44 3nnpA1 PRO 161 HB3 0.13 0.02 0.02 -0.04 2.02 2.15 3nnpA1 PRO 161 HG2 0.06 0.05 -0.18 -0.04 2.03 1.92 3nnpA1 PRO 161 HG3 0.06 0.06 -0.05 -0.04 2.03 2.06 3nnpA1 PRO 161 HD2 0.04 0.04 0.19 -0.04 3.68 3.90 3nnpA1 PRO 161 HD3 0.04 0.15 0.14 -0.04 3.65 3.93 3nnpA1 MET 162 H 0.08 0.09 -0.37 -0.55 8.47 7.71 3nnpA1 MET 162 HA 0.07 0.22 0.42 -0.75 4.52 4.47 3nnpA1 MET 162 HB2 0.04 -0.11 -0.17 -0.04 2.15 1.88 3nnpA1 MET 162 HB3 0.03 0.07 -0.01 -0.04 2.03 2.08 3nnpA1 MET 162 HG2 0.04 -0.06 -0.18 -0.04 2.63 2.39 3nnpA1 MET 162 HG3 0.02 -0.02 -0.13 -0.04 2.56 2.39 3nnpA1 MET 162 HE3 0.03 0.02 -0.17 -0.04 2.10 1.93 3nnpA1 LEU 163 H 0.14 0.34 -0.32 -0.55 8.37 7.98 3nnpA1 LEU 163 HA 0.16 0.04 0.24 -0.75 4.35 4.04 3nnpA1 LEU 163 HB2 0.23 0.10 -0.29 -0.04 1.64 1.63 3nnpA1 LEU 163 HB3 0.16 -0.02 0.06 -0.04 1.64 1.80 3nnpA1 LEU 163 HG 0.24 -0.01 -0.32 -0.04 1.64 1.51 3nnpA1 LEU 163 HD13 0.20 -0.01 -0.17 -0.04 0.93 0.92 3nnpA1 LEU 163 HD23 0.33 0.00 -0.08 -0.04 0.89 1.10 3nnpA1 LYS 164 H 0.08 -0.07 -0.24 -0.55 8.42 7.63 3nnpA1 LYS 164 HA 0.14 0.19 0.71 -0.75 4.32 4.62 3nnpA1 LYS 164 HB2 0.05 -0.12 0.01 -0.04 1.87 1.77 3nnpA1 LYS 164 HB3 0.05 0.07 0.01 -0.04 1.79 1.88 3nnpA1 LYS 164 HG2 0.03 0.10 -0.03 -0.04 1.46 1.51 3nnpA1 LYS 164 HG3 0.05 0.00 -0.22 -0.04 1.46 1.24 3nnpA1 LYS 164 HD2 0.02 0.00 -0.08 -0.04 1.69 1.60 3nnpA1 LYS 164 HD3 0.03 -0.10 -0.04 -0.04 1.68 1.53 3nnpA1 LYS 164 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 3nnpA1 LYS 164 HE3 0.01 0.07 -0.03 -0.04 2.99 3.00 3nnpA1 LEU 165 H 0.12 0.19 0.14 -0.55 8.37 8.26 3nnpA1 LEU 165 HA 0.02 0.09 0.88 -0.75 4.35 4.59 3nnpA1 LEU 165 HB2 0.05 -0.01 0.06 -0.04 1.64 1.70 3nnpA1 LEU 165 HB3 0.01 0.05 -0.09 -0.04 1.64 1.57 3nnpA1 LEU 165 HG -0.00 0.02 -0.09 -0.04 1.64 1.53 3nnpA1 LEU 165 HD13 -0.02 0.01 -0.30 -0.04 0.93 0.57 3nnpA1 LEU 165 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 3nnpA1 VAL 166 H -0.01 0.20 0.08 -0.55 8.24 7.97 3nnpA1 VAL 166 HA 0.00 0.25 0.41 -0.75 4.13 4.04 3nnpA1 VAL 166 HB -0.02 0.12 -0.20 -0.04 2.12 1.98 3nnpA1 VAL 166 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 3nnpA1 VAL 166 HG23 -0.07 -0.00 -0.34 -0.04 0.95 0.49 3nnpA1 ASP 167 H -0.01 0.27 -0.01 -0.55 8.40 8.11 3nnpA1 ASP 167 HA -0.01 0.14 0.44 -0.75 4.63 4.44 3nnpA1 ASP 167 HB2 0.01 0.08 0.06 -0.04 2.71 2.82 3nnpA1 ASP 167 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 3nnpA1 ILE 168 H -0.03 0.34 0.22 -0.55 8.25 8.22 3nnpA1 ILE 168 HA -0.07 0.00 0.18 -0.75 4.18 3.54 3nnpA1 ILE 168 HB -0.04 0.04 0.09 -0.04 1.89 1.94 3nnpA1 ILE 168 HG12 -0.08 -0.07 -0.08 -0.04 1.49 1.22 3nnpA1 ILE 168 HG13 -0.05 0.15 0.04 -0.04 1.21 1.30 3nnpA1 ILE 168 HG23 -0.06 0.05 -0.21 -0.04 0.93 0.67 3nnpA1 ILE 168 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.75 3nnpA1 ALA 169 H -0.02 0.09 -0.07 -0.55 8.40 7.86 3nnpA1 ALA 169 HA -0.01 0.50 0.52 -0.75 4.34 4.60 3nnpA1 ALA 169 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 3nnpA1 ALA 170 H 0.00 0.06 -0.28 -0.55 8.40 7.63 3nnpA1 ALA 170 HA 0.03 0.11 0.40 -0.75 4.34 4.13 3nnpA1 ALA 170 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 3nnpA1 ILE 171 H -0.02 0.43 -0.10 -0.55 8.25 8.01 3nnpA1 ILE 171 HA 0.07 0.07 0.65 -0.75 4.18 4.22 3nnpA1 ILE 171 HB -0.14 0.04 0.01 -0.04 1.89 1.76 3nnpA1 ILE 171 HG12 -0.05 0.15 -0.01 -0.04 1.49 1.53 3nnpA1 ILE 171 HG13 -0.16 -0.08 -0.11 -0.04 1.21 0.82 3nnpA1 ILE 171 HG23 -0.65 -0.01 -0.19 -0.04 0.93 0.04 3nnpA1 ILE 171 HD13 -0.04 0.03 -0.06 -0.04 0.88 0.76 3nnpA1 ALA 172 H -0.02 0.60 -0.13 -0.55 8.40 8.30 3nnpA1 ALA 172 HA 0.00 -0.04 0.21 -0.75 4.34 3.76 3nnpA1 ALA 172 HB3 -0.02 0.07 0.02 -0.04 1.41 1.44 3nnpA1 VAL 173 H 0.04 0.42 -0.20 -0.55 8.24 7.95 3nnpA1 VAL 173 HA 0.05 0.07 0.49 -0.75 4.13 3.98 3nnpA1 VAL 173 HB 0.03 0.04 0.09 -0.04 2.12 2.25 3nnpA1 VAL 173 HG13 0.05 0.02 0.08 -0.04 0.97 1.08 3nnpA1 VAL 173 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 3nnpA1 ILE 174 H 0.13 0.31 -0.20 -0.55 8.25 7.95 3nnpA1 ILE 174 HA 0.15 0.04 0.49 -0.75 4.18 4.11 3nnpA1 ILE 174 HB 0.34 0.09 0.15 -0.04 1.89 2.43 3nnpA1 ILE 174 HG12 0.08 -0.03 0.04 -0.04 1.49 1.54 3nnpA1 ILE 174 HG13 0.11 0.04 0.10 -0.04 1.21 1.42 3nnpA1 ILE 174 HG23 -0.21 -0.01 -0.15 -0.04 0.93 0.52 3nnpA1 ILE 174 HD13 0.13 -0.02 0.02 -0.04 0.88 0.97 3nnpA1 ALA 175 H 0.28 0.60 -0.19 -0.55 8.40 8.53 3nnpA1 ALA 175 HA 0.27 -0.00 0.26 -0.75 4.34 4.12 3nnpA1 ALA 175 HB3 0.17 0.00 -0.08 -0.04 1.41 1.46 3nnpA1 ARG 176 H 0.10 0.64 -0.08 -0.55 8.46 8.57 3nnpA1 ARG 176 HA 0.06 0.11 0.46 -0.75 4.34 4.22 3nnpA1 ARG 176 HB2 0.04 0.08 0.15 -0.04 1.90 2.14 3nnpA1 ARG 176 HB3 0.04 0.01 0.11 -0.04 1.80 1.92 3nnpA1 ARG 176 HG2 0.02 -0.02 -0.04 -0.04 1.67 1.59 3nnpA1 ARG 176 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 3nnpA1 ARG 176 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 3nnpA1 ARG 176 HD3 0.01 -0.05 0.00 -0.04 3.22 3.15 3nnpA1 LYS 177 H 0.10 0.54 -0.16 -0.55 8.42 8.34 3nnpA1 LYS 177 HA 0.00 -0.02 0.40 -0.75 4.32 3.95 3nnpA1 LYS 177 HB2 0.13 0.14 0.20 -0.04 1.87 2.30 3nnpA1 LYS 177 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 3nnpA1 LYS 177 HG2 0.04 0.06 0.06 -0.04 1.46 1.58 3nnpA1 LYS 177 HG3 0.02 -0.08 0.02 -0.04 1.46 1.38 3nnpA1 LYS 177 HD2 -0.03 0.03 0.11 -0.04 1.69 1.77 3nnpA1 LYS 177 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 3nnpA1 LYS 177 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3nnpA1 LYS 177 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3nnpA1 HIS 178 H 0.20 0.33 -0.49 -0.55 8.41 7.91 3nnpA1 HIS 178 HA -0.01 0.10 0.68 -0.75 4.63 4.65 3nnpA1 HIS 178 HB2 -0.01 0.06 0.04 -0.04 3.26 3.31 3nnpA1 HIS 178 HB3 -0.03 -0.02 0.10 -0.04 3.20 3.21 3nnpA1 HIS 178 HD2 -0.06 -0.01 -0.05 -0.04 6.97 6.81 3nnpA1 HIS 178 HE1 -0.05 -0.08 -0.04 -0.04 7.75 7.55 3nnpA1 GLY 179 H 0.06 0.40 -0.31 -0.55 8.43 8.04 3nnpA1 GLY 179 HA2 0.03 -0.03 0.29 -0.51 4.01 3.79 3nnpA1 GLY 179 HA3 0.03 0.06 0.45 -0.51 4.01 4.04 3nnpA1 LEU 180 H 0.10 0.59 -0.05 -0.55 8.37 8.46 3nnpA1 LEU 180 HA 0.06 0.22 0.55 -0.75 4.35 4.43 3nnpA1 LEU 180 HB2 0.15 0.03 -0.08 -0.04 1.64 1.70 3nnpA1 LEU 180 HB3 0.11 -0.07 -0.35 -0.04 1.64 1.30 3nnpA1 LEU 180 HG 0.08 -0.11 -0.52 -0.04 1.64 1.05 3nnpA1 LEU 180 HD13 0.09 0.02 -0.35 -0.04 0.93 0.65 3nnpA1 LEU 180 HD23 0.23 -0.05 -0.26 -0.04 0.89 0.77 3nnpA1 LEU 181 H 0.04 0.60 0.25 -0.55 8.37 8.71 3nnpA1 LEU 181 HA 0.02 0.06 0.71 -0.75 4.35 4.38 3nnpA1 LEU 181 HB2 0.04 0.05 0.20 -0.04 1.64 1.88 3nnpA1 LEU 181 HB3 0.02 -0.10 -0.10 -0.04 1.64 1.43 3nnpA1 LEU 181 HG 0.02 0.13 0.09 -0.04 1.64 1.84 3nnpA1 LEU 181 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 3nnpA1 LEU 181 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 3nnpA1 THR 182 H -0.00 0.18 0.21 -0.55 8.28 8.11 3nnpA1 THR 182 HA -0.04 0.21 0.93 -0.75 4.39 4.73 3nnpA1 THR 182 HB -0.04 -0.12 0.23 -0.04 4.32 4.35 3nnpA1 THR 182 HG23 -0.11 -0.01 -0.21 -0.04 1.22 0.84 3nnpA1 VAL 183 H -0.14 0.69 0.35 -0.55 8.24 8.59 3nnpA1 VAL 183 HA -0.21 0.19 1.05 -0.75 4.13 4.41 3nnpA1 VAL 183 HB -0.43 0.01 0.11 -0.04 2.12 1.76 3nnpA1 VAL 183 HG13 -0.91 -0.03 -0.26 -0.04 0.97 -0.27 3nnpA1 VAL 183 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 3nnpA1 VAL 184 H -0.27 0.65 0.35 -0.55 8.24 8.42 3nnpA1 VAL 184 HA -0.40 0.34 1.19 -0.75 4.13 4.50 3nnpA1 VAL 184 HB -0.17 -0.03 0.11 -0.04 2.12 1.99 3nnpA1 VAL 184 HG13 -0.16 -0.02 -0.29 -0.04 0.97 0.45 3nnpA1 VAL 184 HG23 -0.15 -0.01 -0.18 -0.04 0.95 0.57 3nnpA1 ASP 185 H -0.42 0.90 0.36 -0.55 8.40 8.69 3nnpA1 ASP 185 HA -0.22 0.11 0.89 -0.75 4.63 4.66 3nnpA1 ASP 185 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 3nnpA1 ASP 185 HB3 -0.04 -0.01 0.31 -0.04 2.70 2.91 3nnpA1 ASN 186 H -0.36 0.82 0.37 -0.55 8.53 8.81 3nnpA1 ASN 186 HA -0.12 0.22 0.51 -0.75 4.76 4.62 3nnpA1 ASN 186 HB2 -0.23 0.01 -0.03 -0.04 2.88 2.59 3nnpA1 ASN 186 HB3 -0.66 0.02 0.01 -0.04 2.79 2.11 3nnpA1 ASN 186 HD21 0.06 0.53 -0.19 -0.04 7.03 7.40 3nnpA1 ASN 186 HD22 0.14 -0.07 -0.09 -0.04 7.74 7.67 3nnpA1 THR 187 H -0.07 0.07 -0.20 -0.55 8.28 7.54 3nnpA1 THR 187 HA 0.30 0.05 0.41 -0.75 4.39 4.41 3nnpA1 THR 187 HB 0.14 0.05 0.09 -0.04 4.32 4.56 3nnpA1 THR 187 HG23 0.21 0.07 0.03 -0.04 1.22 1.48 3nnpA1 PHE 188 H 0.32 0.12 -0.12 -0.55 8.34 8.11 3nnpA1 PHE 188 HA 0.26 0.02 0.35 -0.75 4.62 4.50 3nnpA1 PHE 188 HB2 0.05 0.05 -0.00 -0.04 3.15 3.20 3nnpA1 PHE 188 HB3 0.06 0.07 -0.12 -0.04 3.06 3.02 3nnpA1 PHE 188 HD2 0.10 -0.06 -0.14 -0.04 7.28 7.14 3nnpA1 PHE 188 HE2 0.09 -0.00 -0.12 -0.04 7.38 7.30 3nnpA1 PHE 188 HZ 0.11 -0.02 -0.08 -0.04 7.32 7.29 3nnpA1 ALA 189 H 0.13 0.07 -0.20 -0.55 8.40 7.85 3nnpA1 ALA 189 HA -0.04 0.09 0.68 -0.75 4.34 4.32 3nnpA1 ALA 189 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 3nnpA1 SER 190 H 0.13 0.41 0.01 -0.55 8.46 8.46 3nnpA1 SER 190 HA 0.28 0.01 0.34 -0.75 4.49 4.36 3nnpA1 SER 190 HB2 0.05 -0.02 0.08 -0.04 3.95 4.02 3nnpA1 SER 190 HB3 -0.02 0.04 -0.21 -0.04 3.93 3.69 3nnpA1 PRO 191 HA 0.05 0.15 0.32 -0.51 4.44 4.46 3nnpA1 PRO 191 HB2 0.00 0.06 -0.16 -0.04 2.28 2.14 3nnpA1 PRO 191 HB3 0.02 0.14 -0.27 -0.04 2.02 1.87 3nnpA1 PRO 191 HG2 -0.05 0.08 -0.01 -0.04 2.03 2.02 3nnpA1 PRO 191 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.96 3nnpA1 PRO 191 HD2 0.01 0.13 0.15 -0.04 3.68 3.93 3nnpA1 PRO 191 HD3 0.08 0.04 0.14 -0.04 3.65 3.86 3nnpA1 MET 192 H 0.00 0.06 -0.40 -0.55 8.47 7.58 3nnpA1 MET 192 HA -0.01 0.08 0.36 -0.75 4.52 4.19 3nnpA1 MET 192 HB2 -0.03 0.06 -0.06 -0.04 2.15 2.08 3nnpA1 MET 192 HB3 -0.02 -0.00 -0.04 -0.04 2.03 1.93 3nnpA1 MET 192 HG2 0.00 -0.03 -0.10 -0.04 2.63 2.47 3nnpA1 MET 192 HG3 -0.00 0.04 -0.15 -0.04 2.56 2.40 3nnpA1 MET 192 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 3nnpA1 LEU 193 H -0.02 0.40 -0.31 -0.55 8.37 7.89 3nnpA1 LEU 193 HA -0.07 0.13 0.96 -0.75 4.35 4.61 3nnpA1 LEU 193 HB2 -0.06 0.02 0.05 -0.04 1.64 1.62 3nnpA1 LEU 193 HB3 -0.10 -0.03 0.18 -0.04 1.64 1.64 3nnpA1 LEU 193 HG -0.09 0.16 -0.03 -0.04 1.64 1.65 3nnpA1 LEU 193 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.74 3nnpA1 LEU 193 HD23 -0.08 0.00 -0.28 -0.04 0.89 0.49 3nnpA1 GLN 194 H -0.01 0.41 0.05 -0.55 8.47 8.37 3nnpA1 GLN 194 HA -0.03 0.16 0.46 -0.75 4.36 4.19 3nnpA1 GLN 194 HB2 -0.03 0.01 0.06 -0.04 2.15 2.15 3nnpA1 GLN 194 HB3 -0.04 0.14 -0.10 -0.04 2.02 1.98 3nnpA1 GLN 194 HG2 -0.02 -0.03 -0.05 -0.04 2.40 2.26 3nnpA1 GLN 194 HG3 -0.03 -0.11 -0.32 -0.04 2.39 1.89 3nnpA1 GLN 194 HE21 -0.03 0.37 0.09 -0.04 6.97 7.35 3nnpA1 GLN 194 HE22 -0.04 -0.17 0.00 -0.04 7.69 7.44 3nnpA1 ARG 195 H -0.02 0.24 0.01 -0.55 8.46 8.15 3nnpA1 ARG 195 HA 0.01 0.00 0.78 -0.75 4.34 4.37 3nnpA1 ARG 195 HB2 -0.01 0.00 0.15 -0.04 1.90 1.99 3nnpA1 ARG 195 HB3 -0.00 0.00 0.09 -0.04 1.80 1.84 3nnpA1 ARG 195 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 3nnpA1 ARG 195 HG3 -0.00 0.00 -0.15 -0.04 1.67 1.47 3nnpA1 ARG 195 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3nnpA1 ARG 195 HD3 -0.01 -0.07 -0.06 -0.04 3.22 3.04 3nnpA1 PRO 196 HA -0.04 0.08 0.24 -0.51 4.44 4.21 3nnpA1 PRO 196 HB2 -0.07 0.05 -0.05 -0.04 2.28 2.17 3nnpA1 PRO 196 HB3 -0.08 -0.00 -0.02 -0.04 2.02 1.88 3nnpA1 PRO 196 HG2 -0.10 0.01 -0.04 -0.04 2.03 1.86 3nnpA1 PRO 196 HG3 -0.06 0.07 -0.09 -0.04 2.03 1.91 3nnpA1 PRO 196 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 3nnpA1 PRO 196 HD3 -0.02 0.41 -0.09 -0.04 3.65 3.92 3nnpA1 LEU 197 H -0.02 0.18 -0.30 -0.55 8.37 7.69 3nnpA1 LEU 197 HA -0.02 0.20 0.28 -0.75 4.35 4.06 3nnpA1 LEU 197 HB2 -0.00 0.19 -0.06 -0.04 1.64 1.72 3nnpA1 LEU 197 HB3 -0.00 0.00 -0.02 -0.04 1.64 1.58 3nnpA1 LEU 197 HG -0.00 -0.12 -0.15 -0.04 1.64 1.32 3nnpA1 LEU 197 HD13 0.01 0.01 -0.41 -0.04 0.93 0.50 3nnpA1 LEU 197 HD23 -0.00 -0.01 -0.37 -0.04 0.89 0.46 3nnpA1 SER 198 H -0.01 0.38 -0.31 -0.55 8.46 7.96 3nnpA1 SER 198 HA -0.01 0.13 0.44 -0.75 4.49 4.30 3nnpA1 SER 198 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.03 3nnpA1 SER 198 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 3nnpA1 LEU 199 H -0.02 0.44 -0.49 -0.55 8.37 7.76 3nnpA1 LEU 199 HA -0.01 0.20 0.81 -0.75 4.35 4.59 3nnpA1 LEU 199 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.58 3nnpA1 LEU 199 HB3 -0.02 -0.19 0.10 -0.04 1.64 1.49 3nnpA1 LEU 199 HG -0.02 0.04 -0.25 -0.04 1.64 1.37 3nnpA1 LEU 199 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 3nnpA1 LEU 199 HD23 -0.02 0.04 -0.02 -0.04 0.89 0.85 3nnpA1 GLY 200 H -0.01 0.33 -0.27 -0.55 8.43 7.93 3nnpA1 GLY 200 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 3nnpA1 GLY 200 HA3 -0.01 0.10 0.69 -0.51 4.01 4.29 3nnpA1 ALA 201 H -0.03 0.34 -0.18 -0.55 8.40 7.97 3nnpA1 ALA 201 HA -0.05 -0.00 0.35 -0.75 4.34 3.88 3nnpA1 ALA 201 HB3 -0.07 -0.02 -0.25 -0.04 1.41 1.02 3nnpA1 ASP 202 H -0.04 0.56 0.41 -0.55 8.40 8.79 3nnpA1 ASP 202 HA -0.00 0.15 0.89 -0.75 4.63 4.92 3nnpA1 ASP 202 HB2 -0.01 0.01 0.23 -0.04 2.71 2.90 3nnpA1 ASP 202 HB3 0.01 -0.05 0.09 -0.04 2.70 2.72 3nnpA1 LEU 203 H -0.05 0.36 0.36 -0.55 8.37 8.49 3nnpA1 LEU 203 HA 0.02 0.41 0.96 -0.75 4.35 4.99 3nnpA1 LEU 203 HB2 -0.05 -0.09 0.01 -0.04 1.64 1.47 3nnpA1 LEU 203 HB3 0.02 -0.02 0.02 -0.04 1.64 1.63 3nnpA1 LEU 203 HG 0.03 0.04 -0.40 -0.04 1.64 1.27 3nnpA1 LEU 203 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 3nnpA1 LEU 203 HD23 0.08 0.01 -0.12 -0.04 0.89 0.82 3nnpA1 VAL 204 H 0.01 0.47 0.33 -0.55 8.24 8.51 3nnpA1 VAL 204 HA -0.16 0.25 1.03 -0.75 4.13 4.50 3nnpA1 VAL 204 HB 0.03 -0.02 0.08 -0.04 2.12 2.17 3nnpA1 VAL 204 HG13 -0.14 0.00 -0.11 -0.04 0.97 0.68 3nnpA1 VAL 204 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.69 3nnpA1 VAL 205 H -0.22 0.72 0.41 -0.55 8.24 8.61 3nnpA1 VAL 205 HA 0.07 0.42 1.10 -0.75 4.13 4.97 3nnpA1 VAL 205 HB -0.12 -0.05 -0.00 -0.04 2.12 1.91 3nnpA1 VAL 205 HG13 0.18 -0.03 -0.09 -0.04 0.97 0.98 3nnpA1 VAL 205 HG23 0.10 0.02 -0.16 -0.04 0.95 0.87 3nnpA1 HIS 206 H 0.21 0.58 0.37 -0.55 8.41 9.03 3nnpA1 HIS 206 HA 0.06 0.03 0.71 -0.75 4.63 4.68 3nnpA1 HIS 206 HB2 0.10 -0.03 -0.09 -0.04 3.26 3.20 3nnpA1 HIS 206 HB3 0.10 0.05 -0.25 -0.04 3.20 3.05 3nnpA1 HIS 206 HD2 0.04 0.02 -0.35 -0.04 6.97 6.63 3nnpA1 HIS 206 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 3nnpA1 SER 207 H 0.11 0.15 0.14 -0.55 8.46 8.32 3nnpA1 SER 207 HA 0.12 0.12 0.98 -0.75 4.49 4.96 3nnpA1 SER 207 HB2 -0.01 -0.01 0.21 -0.04 3.95 4.10 3nnpA1 SER 207 HB3 0.04 0.05 0.26 -0.04 3.93 4.24 3nnpA1 ALA 208 H 0.16 0.40 -0.04 -0.55 8.40 8.38 3nnpA1 ALA 208 HA 0.12 0.05 0.42 -0.75 4.34 4.18 3nnpA1 ALA 208 HB3 0.19 0.04 -0.20 -0.04 1.41 1.40 3nnpA1 THR 209 H 0.09 0.15 -0.07 -0.55 8.28 7.90 3nnpA1 THR 209 HA 0.04 0.26 0.47 -0.75 4.39 4.41 3nnpA1 THR 209 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 3nnpA1 THR 209 HG23 0.03 0.06 0.08 -0.04 1.22 1.35 3nnpA1 LYS 210 H 0.05 0.16 -0.75 -0.55 8.42 7.33 3nnpA1 LYS 210 HA -0.12 0.34 0.67 -0.75 4.32 4.45 3nnpA1 LYS 210 HB2 0.05 -0.07 0.18 -0.04 1.87 1.99 3nnpA1 LYS 210 HB3 -0.23 0.11 -0.03 -0.04 1.79 1.60 3nnpA1 LYS 210 HG2 0.01 -0.23 -0.12 -0.04 1.46 1.09 3nnpA1 LYS 210 HG3 0.05 -0.10 0.02 -0.04 1.46 1.39 3nnpA1 LYS 210 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 3nnpA1 LYS 210 HD3 -0.08 0.41 0.01 -0.04 1.68 1.98 3nnpA1 LYS 210 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 3nnpA1 LYS 210 HE3 0.01 -0.07 -0.11 -0.04 2.99 2.78 3nnpA1 TYR 211 H 0.11 0.11 0.14 -0.55 8.29 8.11 3nnpA1 TYR 211 HA -0.00 0.36 0.49 -0.75 4.56 4.66 3nnpA1 TYR 211 HB2 0.04 -0.02 0.11 -0.04 3.06 3.14 3nnpA1 TYR 211 HB3 0.02 0.05 -0.04 -0.04 2.98 2.96 3nnpA1 TYR 211 HD2 -0.08 0.12 0.02 -0.04 7.15 7.17 3nnpA1 TYR 211 HE2 -0.71 0.02 -0.01 -0.04 6.85 6.10 3nnpA1 LEU 212 H 0.14 -0.02 -0.08 -0.55 8.37 7.87 3nnpA1 LEU 212 HA 0.07 0.07 0.28 -0.75 4.35 4.02 3nnpA1 LEU 212 HB2 0.09 -0.16 0.12 -0.04 1.64 1.65 3nnpA1 LEU 212 HB3 0.09 0.08 -0.07 -0.04 1.64 1.70 3nnpA1 LEU 212 HG -0.02 -0.07 -0.03 -0.04 1.64 1.49 3nnpA1 LEU 212 HD13 -0.22 -0.02 -0.13 -0.04 0.93 0.53 3nnpA1 LEU 212 HD23 -0.15 0.03 -0.02 -0.04 0.89 0.71 3nnpA1 ASN 213 H 0.07 0.27 -0.17 -0.55 8.53 8.16 3nnpA1 ASN 213 HA 0.05 0.16 0.72 -0.75 4.76 4.93 3nnpA1 ASN 213 HB2 0.02 -0.11 -0.07 -0.04 2.88 2.68 3nnpA1 ASN 213 HB3 0.05 0.20 0.01 -0.04 2.79 3.01 3nnpA1 ASN 213 HD21 0.07 -0.09 -0.18 -0.04 7.03 6.79 3nnpA1 ASN 213 HD22 0.05 0.11 -0.07 -0.04 7.74 7.79 3nnpA1 GLY 214 H 0.04 0.49 -0.03 -0.55 8.43 8.39 3nnpA1 GLY 214 HA2 -0.01 0.30 0.43 -0.51 4.01 4.22 3nnpA1 GLY 214 HA3 0.03 0.14 0.12 -0.51 4.01 3.79 3nnpA1 HIS 215 H 0.11 -0.04 -0.37 -0.55 8.41 7.57 3nnpA1 HIS 215 HA -0.00 0.14 0.93 -0.75 4.63 4.94 3nnpA1 HIS 215 HB2 -0.01 -0.02 -0.07 -0.04 3.26 3.12 3nnpA1 HIS 215 HB3 -0.00 -0.01 0.09 -0.04 3.20 3.23 3nnpA1 HIS 215 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.86 3nnpA1 HIS 215 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.75 3nnpA1 SER 216 H 0.03 0.13 0.03 -0.55 8.46 8.10 3nnpA1 SER 216 HA 0.01 0.07 0.33 -0.75 4.49 4.13 3nnpA1 SER 216 HB2 0.01 0.17 -0.25 -0.04 3.95 3.84 3nnpA1 SER 216 HB3 0.00 -0.01 0.11 -0.04 3.93 3.98 3nnpA1 ASP 217 H 0.05 -0.06 -0.21 -0.55 8.40 7.62 3nnpA1 ASP 217 HA 0.02 0.23 0.89 -0.75 4.63 5.01 3nnpA1 ASP 217 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 3nnpA1 ASP 217 HB3 0.03 0.15 -0.14 -0.04 2.70 2.71 3nnpA1 MET 218 H 0.03 0.15 0.10 -0.55 8.47 8.20 3nnpA1 MET 218 HA 0.03 0.15 0.40 -0.75 4.52 4.35 3nnpA1 MET 218 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 3nnpA1 MET 218 HB3 0.03 0.15 -0.01 -0.04 2.03 2.17 3nnpA1 MET 218 HG2 -0.01 0.07 -0.16 -0.04 2.63 2.49 3nnpA1 MET 218 HG3 0.02 -0.10 -0.22 -0.04 2.56 2.22 3nnpA1 MET 218 HE3 0.03 0.10 -0.37 -0.04 2.10 1.82 3nnpA1 VAL 219 H 0.05 0.27 0.17 -0.55 8.24 8.17 3nnpA1 VAL 219 HA 0.06 0.04 0.91 -0.75 4.13 4.39 3nnpA1 VAL 219 HB 0.05 0.08 0.16 -0.04 2.12 2.37 3nnpA1 VAL 219 HG13 0.07 0.03 0.07 -0.04 0.97 1.09 3nnpA1 VAL 219 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 3nnpA1 GLY 220 H 0.09 0.05 0.21 -0.55 8.43 8.24 3nnpA1 GLY 220 HA2 0.15 0.28 0.00 -0.51 4.01 3.92 3nnpA1 GLY 220 HA3 0.15 0.15 0.24 -0.51 4.01 4.04 3nnpA1 GLY 221 H 0.24 0.63 0.05 -0.55 8.43 8.81 3nnpA1 GLY 221 HA2 0.19 0.05 0.94 -0.51 4.01 4.68 3nnpA1 GLY 221 HA3 0.22 0.14 0.07 -0.51 4.01 3.93 3nnpA1 ILE 222 H 0.25 0.50 0.43 -0.55 8.25 8.88 3nnpA1 ILE 222 HA 0.25 0.37 0.87 -0.75 4.18 4.91 3nnpA1 ILE 222 HB 0.17 -0.14 -0.05 -0.04 1.89 1.83 3nnpA1 ILE 222 HG12 0.07 0.10 -0.18 -0.04 1.49 1.44 3nnpA1 ILE 222 HG13 -0.07 -0.00 -0.15 -0.04 1.21 0.94 3nnpA1 ILE 222 HG23 0.14 0.02 -0.26 -0.04 0.93 0.78 3nnpA1 ILE 222 HD13 -0.34 0.04 -0.18 -0.04 0.88 0.36 3nnpA1 ALA 223 H 0.41 0.62 0.40 -0.55 8.40 9.29 3nnpA1 ALA 223 HA 0.20 0.31 0.76 -0.75 4.34 4.86 3nnpA1 ALA 223 HB3 0.34 -0.00 0.10 -0.04 1.41 1.81 3nnpA1 VAL 224 H 0.14 0.45 0.32 -0.55 8.24 8.60 3nnpA1 VAL 224 HA 0.08 0.23 1.14 -0.75 4.13 4.83 3nnpA1 VAL 224 HB 0.07 -0.11 0.07 -0.04 2.12 2.11 3nnpA1 VAL 224 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 3nnpA1 VAL 224 HG23 0.08 -0.00 -0.27 -0.04 0.95 0.72 3nnpA1 VAL 225 H 0.10 0.86 0.39 -0.55 8.24 9.04 3nnpA1 VAL 225 HA 0.07 0.30 1.05 -0.75 4.13 4.80 3nnpA1 VAL 225 HB 0.09 0.13 0.17 -0.04 2.12 2.46 3nnpA1 VAL 225 HG13 0.32 0.00 -0.22 -0.04 0.97 1.03 3nnpA1 VAL 225 HG23 0.10 -0.03 -0.04 -0.04 0.95 0.94 3nnpA1 GLY 226 H 0.03 0.33 0.10 -0.55 8.43 8.34 3nnpA1 GLY 226 HA2 0.01 0.07 0.86 -0.51 4.01 4.43 3nnpA1 GLY 226 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 3nnpA1 ASP 227 H 0.01 0.23 0.11 -0.55 8.40 8.20 3nnpA1 ASP 227 HA 0.01 0.12 0.29 -0.75 4.63 4.30 3nnpA1 ASP 227 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 3nnpA1 ASP 227 HB3 0.00 0.04 0.22 -0.04 2.70 2.93 3nnpA1 ASN 228 H 0.02 0.46 0.05 -0.55 8.53 8.52 3nnpA1 ASN 228 HA 0.01 0.13 0.80 -0.75 4.76 4.96 3nnpA1 ASN 228 HB2 0.02 0.16 -0.34 -0.04 2.88 2.68 3nnpA1 ASN 228 HB3 0.03 -0.00 0.03 -0.04 2.79 2.81 3nnpA1 ASN 228 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 3nnpA1 ASN 228 HD22 0.02 0.09 0.01 -0.04 7.74 7.82 3nnpA1 ALA 229 H 0.01 0.28 0.11 -0.55 8.40 8.25 3nnpA1 ALA 229 HA 0.03 0.10 0.33 -0.75 4.34 4.05 3nnpA1 ALA 229 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 3nnpA1 GLU 230 H 0.02 0.05 -0.30 -0.55 8.60 7.82 3nnpA1 GLU 230 HA 0.01 0.17 0.69 -0.75 4.29 4.41 3nnpA1 GLU 230 HB2 -0.00 0.06 0.05 -0.04 2.09 2.16 3nnpA1 GLU 230 HB3 0.01 -0.02 0.09 -0.04 1.99 2.02 3nnpA1 GLU 230 HG2 0.00 0.02 -0.41 -0.04 2.34 1.91 3nnpA1 GLU 230 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 3nnpA1 LEU 231 H 0.02 0.07 -0.08 -0.55 8.37 7.83 3nnpA1 LEU 231 HA 0.02 0.12 0.59 -0.75 4.35 4.33 3nnpA1 LEU 231 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 3nnpA1 LEU 231 HB3 0.04 0.05 0.13 -0.04 1.64 1.82 3nnpA1 LEU 231 HG 0.05 -0.03 -0.18 -0.04 1.64 1.44 3nnpA1 LEU 231 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 3nnpA1 LEU 231 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 3nnpA1 ALA 232 H 0.07 0.56 -0.09 -0.55 8.40 8.38 3nnpA1 ALA 232 HA 0.22 0.01 0.34 -0.75 4.34 4.15 3nnpA1 ALA 232 HB3 0.14 0.02 0.03 -0.04 1.41 1.56 3nnpA1 GLU 233 H 0.05 0.30 -0.37 -0.55 8.60 8.04 3nnpA1 GLU 233 HA 0.08 0.04 0.61 -0.75 4.29 4.26 3nnpA1 GLU 233 HB2 0.02 0.09 0.22 -0.04 2.09 2.39 3nnpA1 GLU 233 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 3nnpA1 GLU 233 HG2 0.04 0.14 0.10 -0.04 2.34 2.57 3nnpA1 GLU 233 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 3nnpA1 GLN 234 H 0.02 0.56 -0.02 -0.55 8.47 8.48 3nnpA1 GLN 234 HA 0.05 0.02 0.47 -0.75 4.36 4.16 3nnpA1 GLN 234 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 3nnpA1 GLN 234 HB3 0.03 0.02 0.02 -0.04 2.02 2.04 3nnpA1 GLN 234 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 3nnpA1 GLN 234 HG3 -0.00 0.12 0.12 -0.04 2.39 2.59 3nnpA1 GLN 234 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 3nnpA1 GLN 234 HE22 0.01 0.05 0.04 -0.04 7.69 7.75 3nnpA1 MET 235 H -0.07 0.60 -0.17 -0.55 8.47 8.29 3nnpA1 MET 235 HA -0.15 0.06 0.48 -0.75 4.52 4.16 3nnpA1 MET 235 HB2 -0.46 0.10 0.02 -0.04 2.15 1.77 3nnpA1 MET 235 HB3 -1.18 -0.07 -0.16 -0.04 2.03 0.58 3nnpA1 MET 235 HG2 -0.06 0.11 -0.05 -0.04 2.63 2.59 3nnpA1 MET 235 HG3 -0.06 -0.07 -0.13 -0.04 2.56 2.26 3nnpA1 MET 235 HE3 -0.00 -0.04 -0.11 -0.04 2.10 1.91 3nnpA1 ALA 236 H -0.13 0.49 -0.18 -0.55 8.40 8.03 3nnpA1 ALA 236 HA -0.00 0.00 0.56 -0.75 4.34 4.15 3nnpA1 ALA 236 HB3 0.21 0.03 0.12 -0.04 1.41 1.73 3nnpA1 PHE 237 H 0.17 0.66 -0.10 -0.55 8.34 8.52 3nnpA1 PHE 237 HA 0.02 0.01 0.41 -0.75 4.62 4.30 3nnpA1 PHE 237 HB2 0.01 -0.00 0.09 -0.04 3.15 3.20 3nnpA1 PHE 237 HB3 -0.01 0.09 0.17 -0.04 3.06 3.27 3nnpA1 PHE 237 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 3nnpA1 PHE 237 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 3nnpA1 PHE 237 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 3nnpA1 LEU 238 H 0.13 0.70 -0.06 -0.55 8.37 8.60 3nnpA1 LEU 238 HA -0.08 0.02 0.50 -0.75 4.35 4.03 3nnpA1 LEU 238 HB2 0.02 0.02 0.10 -0.04 1.64 1.73 3nnpA1 LEU 238 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.53 3nnpA1 LEU 238 HG 0.16 0.09 0.05 -0.04 1.64 1.91 3nnpA1 LEU 238 HD13 0.04 0.02 -0.25 -0.04 0.93 0.70 3nnpA1 LEU 238 HD23 0.09 0.01 -0.04 -0.04 0.89 0.90 3nnpA1 GLN 239 H -0.00 0.68 -0.21 -0.55 8.47 8.39 3nnpA1 GLN 239 HA 0.26 -0.09 0.39 -0.75 4.36 4.17 3nnpA1 GLN 239 HB2 0.02 0.13 0.12 -0.04 2.15 2.38 3nnpA1 GLN 239 HB3 0.04 0.11 0.12 -0.04 2.02 2.25 3nnpA1 GLN 239 HG2 -0.06 -0.04 -0.13 -0.04 2.40 2.13 3nnpA1 GLN 239 HG3 -0.58 -0.10 -0.12 -0.04 2.39 1.55 3nnpA1 GLN 239 HE21 -0.09 -0.12 0.10 -0.04 6.97 6.82 3nnpA1 GLN 239 HE22 -0.54 0.21 -0.05 -0.04 7.69 7.26 3nnpA1 ASN 240 H -0.02 0.59 -0.14 -0.55 8.53 8.41 3nnpA1 ASN 240 HA 0.01 0.00 0.43 -0.75 4.76 4.45 3nnpA1 ASN 240 HB2 -0.07 0.00 0.09 -0.04 2.88 2.86 3nnpA1 ASN 240 HB3 -0.01 0.00 0.03 -0.04 2.79 2.77 3nnpA1 ASN 240 HD21 0.11 -0.08 -0.00 -0.04 7.03 7.02 3nnpA1 ASN 240 HD22 0.07 -0.05 -0.05 -0.04 7.74 7.68 3nnpA1 SER 241 H -0.24 0.54 -0.12 -0.55 8.46 8.09 3nnpA1 SER 241 HA -0.16 0.06 0.49 -0.75 4.49 4.13 3nnpA1 SER 241 HB2 -0.32 0.00 0.08 -0.04 3.95 3.67 3nnpA1 SER 241 HB3 -0.25 -0.05 -0.02 -0.04 3.93 3.57 3nnpA1 ILE 242 H -0.05 0.58 0.01 -0.55 8.25 8.24 3nnpA1 ILE 242 HA -0.00 0.10 0.66 -0.75 4.18 4.19 3nnpA1 ILE 242 HB 0.06 0.01 0.11 -0.04 1.89 2.03 3nnpA1 ILE 242 HG12 0.01 -0.01 0.01 -0.04 1.49 1.45 3nnpA1 ILE 242 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.14 3nnpA1 ILE 242 HG23 0.04 -0.04 -0.10 -0.04 0.93 0.79 3nnpA1 ILE 242 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.84 3nnpA1 GLY 243 H 0.07 0.42 0.00 -0.55 8.43 8.37 3nnpA1 GLY 243 HA2 0.05 0.11 0.26 -0.51 4.01 3.92 3nnpA1 GLY 243 HA3 0.04 0.15 0.23 -0.51 4.01 3.93 3nnpA1 GLY 244 H 0.16 0.11 -0.13 -0.55 8.43 8.02 3nnpA1 GLY 244 HA2 0.12 0.16 0.51 -0.51 4.01 4.30 3nnpA1 GLY 244 HA3 0.20 -0.07 0.32 -0.51 4.01 3.94 3nnpA1 VAL 245 H 0.09 0.44 -0.48 -0.55 8.24 7.73 3nnpA1 VAL 245 HA -0.03 0.14 0.49 -0.75 4.13 3.97 3nnpA1 VAL 245 HB 0.00 0.09 0.05 -0.04 2.12 2.22 3nnpA1 VAL 245 HG13 -0.00 0.05 -0.01 -0.04 0.97 0.97 3nnpA1 VAL 245 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 3nnpA1 GLN 246 H 0.03 0.39 -0.11 -0.55 8.47 8.23 3nnpA1 GLN 246 HA 0.11 0.05 0.56 -0.75 4.36 4.32 3nnpA1 GLN 246 HB2 0.15 0.09 -0.21 -0.04 2.15 2.14 3nnpA1 GLN 246 HB3 0.13 -0.01 -0.05 -0.04 2.02 2.05 3nnpA1 GLN 246 HG2 0.21 -0.04 -0.14 -0.04 2.40 2.39 3nnpA1 GLN 246 HG3 0.11 0.03 -0.16 -0.04 2.39 2.34 3nnpA1 GLN 246 HE21 0.11 0.45 0.30 -0.04 6.97 7.78 3nnpA1 GLN 246 HE22 0.11 -0.11 0.12 -0.04 7.69 7.77 3nnpA1 GLY 247 H 0.09 0.09 0.10 -0.55 8.43 8.16 3nnpA1 GLY 247 HA2 0.05 0.23 0.53 -0.51 4.01 4.31 3nnpA1 GLY 247 HA3 0.10 0.01 0.35 -0.51 4.01 3.96 3nnpA1 PRO 248 HA 0.02 0.07 0.41 -0.51 4.44 4.44 3nnpA1 PRO 248 HB2 -0.17 -0.06 -0.16 -0.04 2.28 1.85 3nnpA1 PRO 248 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 3nnpA1 PRO 248 HG2 -0.27 -0.06 0.00 -0.04 2.03 1.67 3nnpA1 PRO 248 HG3 -0.10 0.34 0.02 -0.04 2.03 2.25 3nnpA1 PRO 248 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 3nnpA1 PRO 248 HD3 0.01 0.26 0.23 -0.04 3.65 4.11 3nnpA1 PHE 249 H 0.13 0.18 -0.09 -0.55 8.34 8.01 3nnpA1 PHE 249 HA 0.02 0.12 0.39 -0.75 4.62 4.40 3nnpA1 PHE 249 HB2 0.01 -0.06 0.07 -0.04 3.15 3.13 3nnpA1 PHE 249 HB3 0.01 0.08 -0.07 -0.04 3.06 3.04 3nnpA1 PHE 249 HD2 -0.04 -0.01 0.04 -0.04 7.28 7.23 3nnpA1 PHE 249 HE2 -0.06 0.04 0.02 -0.04 7.38 7.33 3nnpA1 PHE 249 HZ -0.06 0.04 0.02 -0.04 7.32 7.29 3nnpA1 ASP 250 H 0.19 0.08 -0.25 -0.55 8.40 7.87 3nnpA1 ASP 250 HA 0.08 0.10 0.46 -0.75 4.63 4.52 3nnpA1 ASP 250 HB2 0.08 0.02 -0.01 -0.04 2.71 2.77 3nnpA1 ASP 250 HB3 0.05 0.01 -0.04 -0.04 2.70 2.68 3nnpA1 SER 251 H 0.06 0.47 -0.28 -0.55 8.46 8.16 3nnpA1 SER 251 HA -0.29 -0.00 0.42 -0.75 4.49 3.86 3nnpA1 SER 251 HB2 0.06 0.00 -0.01 -0.04 3.95 3.97 3nnpA1 SER 251 HB3 0.11 0.05 -0.26 -0.04 3.93 3.79 3nnpA1 PHE 252 H 0.13 0.57 -0.29 -0.55 8.34 8.21 3nnpA1 PHE 252 HA -0.07 0.07 0.41 -0.75 4.62 4.27 3nnpA1 PHE 252 HB2 -0.07 -0.01 0.10 -0.04 3.15 3.13 3nnpA1 PHE 252 HB3 -0.01 0.10 0.19 -0.04 3.06 3.30 3nnpA1 PHE 252 HD2 -0.02 0.04 -0.12 -0.04 7.28 7.14 3nnpA1 PHE 252 HE2 -0.02 0.06 -0.08 -0.04 7.38 7.29 3nnpA1 PHE 252 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.19 3nnpA1 LEU 253 H 0.14 0.55 -0.05 -0.55 8.37 8.46 3nnpA1 LEU 253 HA -0.08 0.06 0.42 -0.75 4.35 3.99 3nnpA1 LEU 253 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 3nnpA1 LEU 253 HB3 -0.02 -0.05 -0.09 -0.04 1.64 1.44 3nnpA1 LEU 253 HG 0.18 0.10 0.04 -0.04 1.64 1.92 3nnpA1 LEU 253 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.83 3nnpA1 LEU 253 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.92 3nnpA1 ALA 254 H -0.25 0.48 -0.35 -0.55 8.40 7.73 3nnpA1 ALA 254 HA -0.14 -0.01 0.30 -0.75 4.34 3.74 3nnpA1 ALA 254 HB3 -0.54 -0.02 -0.01 -0.04 1.41 0.80 3nnpA1 LEU 255 H -0.48 0.61 -0.13 -0.55 8.37 7.83 3nnpA1 LEU 255 HA -0.05 -0.01 0.34 -0.75 4.35 3.88 3nnpA1 LEU 255 HB2 -0.09 -0.09 0.10 -0.04 1.64 1.52 3nnpA1 LEU 255 HB3 -0.28 0.08 0.16 -0.04 1.64 1.56 3nnpA1 LEU 255 HG -0.15 0.05 -0.33 -0.04 1.64 1.17 3nnpA1 LEU 255 HD13 0.04 0.00 0.00 -0.04 0.93 0.93 3nnpA1 LEU 255 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 3nnpA1 ARG 256 H -0.41 0.63 -0.11 -0.55 8.46 8.02 3nnpA1 ARG 256 HA -0.25 0.04 0.64 -0.75 4.34 4.01 3nnpA1 ARG 256 HB2 -0.63 0.03 0.11 -0.04 1.90 1.38 3nnpA1 ARG 256 HB3 -0.28 0.12 0.16 -0.04 1.80 1.76 3nnpA1 ARG 256 HG2 -0.19 -0.01 -0.09 -0.04 1.67 1.35 3nnpA1 ARG 256 HG3 -0.22 -0.04 0.04 -0.04 1.67 1.41 3nnpA1 ARG 256 HD2 -0.14 -0.03 -0.01 -0.04 3.22 3.00 3nnpA1 ARG 256 HD3 -0.19 -0.01 -0.05 -0.04 3.22 2.94 3nnpA1 GLY 257 H -0.14 0.46 -0.10 -0.55 8.43 8.10 3nnpA1 GLY 257 HA2 0.02 -0.07 0.37 -0.51 4.01 3.82 3nnpA1 GLY 257 HA3 0.04 0.09 0.50 -0.51 4.01 4.13 3nnpA1 LEU 258 H -0.03 0.44 -0.06 -0.55 8.37 8.17 3nnpA1 LEU 258 HA 0.03 -0.05 0.50 -0.75 4.35 4.07 3nnpA1 LEU 258 HB2 -0.00 0.19 0.18 -0.04 1.64 1.97 3nnpA1 LEU 258 HB3 0.00 0.13 0.01 -0.04 1.64 1.74 3nnpA1 LEU 258 HG 0.03 -0.04 -0.01 -0.04 1.64 1.59 3nnpA1 LEU 258 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.92 3nnpA1 LEU 258 HD23 0.17 -0.04 -0.09 -0.04 0.89 0.89 3nnpA1 LYS 259 H -0.05 0.46 -0.42 -0.55 8.42 7.86 3nnpA1 LYS 259 HA -0.04 0.15 0.19 -0.75 4.32 3.86 3nnpA1 LYS 259 HB2 -0.06 0.08 0.13 -0.04 1.87 1.98 3nnpA1 LYS 259 HB3 -0.06 -0.13 0.08 -0.04 1.79 1.63 3nnpA1 LYS 259 HG2 -0.09 0.17 0.15 -0.04 1.46 1.65 3nnpA1 LYS 259 HG3 -0.10 0.20 0.20 -0.04 1.46 1.72 3nnpA1 LYS 259 HD2 -0.12 -0.07 0.08 -0.04 1.69 1.54 3nnpA1 LYS 259 HD3 -0.09 -0.10 0.06 -0.04 1.68 1.50 3nnpA1 LYS 259 HE2 -0.09 -0.10 0.02 -0.04 2.99 2.78 3nnpA1 LYS 259 HE3 -0.12 0.14 0.12 -0.04 2.99 3.09 3nnpA1 THR 260 H 0.02 0.52 -0.19 -0.55 8.28 8.08 3nnpA1 THR 260 HA 0.01 0.16 1.02 -0.75 4.39 4.82 3nnpA1 THR 260 HB 0.04 -0.14 0.16 -0.04 4.32 4.34 3nnpA1 THR 260 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.14 3nnpA1 LEU 261 H 0.03 0.54 -0.32 -0.55 8.37 8.07 3nnpA1 LEU 261 HA 0.07 0.03 0.38 -0.75 4.35 4.08 3nnpA1 LEU 261 HB2 0.05 0.17 0.11 -0.04 1.64 1.93 3nnpA1 LEU 261 HB3 0.03 0.18 0.18 -0.04 1.64 1.99 3nnpA1 LEU 261 HG 0.03 -0.11 -0.22 -0.04 1.64 1.30 3nnpA1 LEU 261 HD13 0.10 0.00 -0.11 -0.04 0.93 0.88 3nnpA1 LEU 261 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 3nnpA1 PRO 262 HA 0.01 0.04 0.47 -0.51 4.44 4.44 3nnpA1 PRO 262 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 3nnpA1 PRO 262 HB3 0.00 -0.05 0.01 -0.04 2.02 1.94 3nnpA1 PRO 262 HG2 0.00 0.10 0.08 -0.04 2.03 2.18 3nnpA1 PRO 262 HG3 0.00 0.01 -0.07 -0.04 2.03 1.94 3nnpA1 PRO 262 HD2 0.01 0.20 -0.14 -0.04 3.68 3.70 3nnpA1 PRO 262 HD3 0.01 0.30 0.10 -0.04 3.65 4.02 3nnpA1 LEU 263 H 0.01 0.25 -0.26 -0.55 8.37 7.82 3nnpA1 LEU 263 HA -0.01 0.02 0.45 -0.75 4.35 4.06 3nnpA1 LEU 263 HB2 -0.00 0.14 0.16 -0.04 1.64 1.90 3nnpA1 LEU 263 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 3nnpA1 LEU 263 HG -0.00 0.04 0.06 -0.04 1.64 1.71 3nnpA1 LEU 263 HD13 -0.01 0.00 0.03 -0.04 0.93 0.92 3nnpA1 LEU 263 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 3nnpA1 ARG 264 H 0.01 0.63 -0.10 -0.55 8.46 8.45 3nnpA1 ARG 264 HA -0.12 0.00 0.30 -0.75 4.34 3.77 3nnpA1 ARG 264 HB2 0.09 0.08 0.11 -0.04 1.90 2.14 3nnpA1 ARG 264 HB3 0.04 -0.04 -0.04 -0.04 1.80 1.71 3nnpA1 ARG 264 HG2 -0.07 -0.10 0.00 -0.04 1.67 1.47 3nnpA1 ARG 264 HG3 0.01 0.19 0.05 -0.04 1.67 1.88 3nnpA1 ARG 264 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 3nnpA1 ARG 264 HD3 -0.07 -0.06 -0.03 -0.04 3.22 3.01 3nnpA1 MET 265 H 0.06 0.74 -0.03 -0.55 8.47 8.69 3nnpA1 MET 265 HA 0.18 -0.02 0.45 -0.75 4.52 4.38 3nnpA1 MET 265 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 3nnpA1 MET 265 HB3 -0.03 -0.05 -0.02 -0.04 2.03 1.89 3nnpA1 MET 265 HG2 0.05 0.23 0.06 -0.04 2.63 2.93 3nnpA1 MET 265 HG3 -0.04 -0.09 -0.01 -0.04 2.56 2.38 3nnpA1 MET 265 HE3 -0.57 0.02 0.02 -0.04 2.10 1.54 3nnpA1 ARG 266 H 0.00 0.51 -0.16 -0.55 8.46 8.26 3nnpA1 ARG 266 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 3nnpA1 ARG 266 HB2 -0.01 0.01 0.13 -0.04 1.90 2.00 3nnpA1 ARG 266 HB3 -0.01 0.15 0.16 -0.04 1.80 2.06 3nnpA1 ARG 266 HG2 -0.00 -0.00 -0.21 -0.04 1.67 1.42 3nnpA1 ARG 266 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 3nnpA1 ARG 266 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 3nnpA1 ARG 266 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 3nnpA1 ALA 267 H -0.04 0.50 -0.24 -0.55 8.40 8.08 3nnpA1 ALA 267 HA -0.02 -0.04 0.46 -0.75 4.34 3.99 3nnpA1 ALA 267 HB3 -0.11 0.04 0.11 -0.04 1.41 1.40 3nnpA1 HIS 268 H 0.00 0.50 -0.09 -0.55 8.41 8.28 3nnpA1 HIS 268 HA 0.05 0.18 0.37 -0.75 4.63 4.48 3nnpA1 HIS 268 HB2 0.00 0.03 0.18 -0.04 3.26 3.44 3nnpA1 HIS 268 HB3 0.07 -0.14 -0.02 -0.04 3.20 3.06 3nnpA1 HIS 268 HD2 0.08 -0.10 -0.41 -0.04 6.97 6.50 3nnpA1 HIS 268 HE1 0.02 0.24 -0.18 -0.04 7.75 7.78 3nnpA1 CYS 269 H 0.12 0.67 -0.07 -0.55 8.50 8.67 3nnpA1 CYS 269 HA 0.20 0.19 0.35 -0.75 4.58 4.56 3nnpA1 CYS 269 HB2 0.05 0.19 0.16 -0.04 2.97 3.33 3nnpA1 CYS 269 HB3 0.09 -0.11 0.02 -0.04 2.97 2.93 3nnpA1 GLU 270 H 0.06 0.63 -0.07 -0.55 8.60 8.67 3nnpA1 GLU 270 HA 0.08 -0.01 0.45 -0.75 4.29 4.07 3nnpA1 GLU 270 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 3nnpA1 GLU 270 HB3 0.03 -0.08 0.05 -0.04 1.99 1.95 3nnpA1 GLU 270 HG2 0.05 -0.08 0.07 -0.04 2.34 2.34 3nnpA1 GLU 270 HG3 0.03 0.62 0.22 -0.04 2.34 3.17 3nnpA1 ASN 271 H 0.05 0.65 -0.19 -0.55 8.53 8.49 3nnpA1 ASN 271 HA 0.03 -0.09 0.39 -0.75 4.76 4.33 3nnpA1 ASN 271 HB2 0.06 0.32 0.22 -0.04 2.88 3.44 3nnpA1 ASN 271 HB3 0.06 -0.12 -0.05 -0.04 2.79 2.63 3nnpA1 ASN 271 HD21 -0.04 0.13 -0.11 -0.04 7.03 6.98 3nnpA1 ASN 271 HD22 -0.01 0.39 0.05 -0.04 7.74 8.12 3nnpA1 ALA 272 H 0.06 0.74 -0.10 -0.55 8.40 8.55 3nnpA1 ALA 272 HA -0.05 -0.05 0.35 -0.75 4.34 3.83 3nnpA1 ALA 272 HB3 -0.04 0.05 0.04 -0.04 1.41 1.41 3nnpA1 LEU 273 H -0.01 0.60 -0.16 -0.55 8.37 8.25 3nnpA1 LEU 273 HA -0.23 -0.04 0.28 -0.75 4.35 3.61 3nnpA1 LEU 273 HB2 0.35 0.03 0.11 -0.04 1.64 2.09 3nnpA1 LEU 273 HB3 0.13 0.12 0.16 -0.04 1.64 2.01 3nnpA1 LEU 273 HG 0.13 -0.03 -0.17 -0.04 1.64 1.52 3nnpA1 LEU 273 HD13 0.29 -0.02 -0.02 -0.04 0.93 1.14 3nnpA1 LEU 273 HD23 0.23 -0.00 -0.01 -0.04 0.89 1.07 3nnpA1 ALA 274 H 0.02 0.52 -0.15 -0.55 8.40 8.24 3nnpA1 ALA 274 HA 0.06 0.01 0.34 -0.75 4.34 3.99 3nnpA1 ALA 274 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 3nnpA1 LEU 275 H 0.04 0.62 -0.16 -0.55 8.37 8.32 3nnpA1 LEU 275 HA 0.32 -0.03 0.45 -0.75 4.35 4.34 3nnpA1 LEU 275 HB2 0.06 0.12 0.13 -0.04 1.64 1.91 3nnpA1 LEU 275 HB3 0.19 -0.06 -0.06 -0.04 1.64 1.67 3nnpA1 LEU 275 HG 0.10 0.16 0.07 -0.04 1.64 1.93 3nnpA1 LEU 275 HD13 0.24 -0.02 -0.10 -0.04 0.93 1.00 3nnpA1 LEU 275 HD23 0.15 -0.03 -0.05 -0.04 0.89 0.92 3nnpA1 ALA 276 H -0.13 0.99 -0.03 -0.55 8.40 8.69 3nnpA1 ALA 276 HA -0.06 -0.04 0.40 -0.75 4.34 3.89 3nnpA1 ALA 276 HB3 -0.21 -0.00 0.03 -0.04 1.41 1.18 3nnpA1 GLN 277 H 0.02 0.69 -0.04 -0.55 8.47 8.60 3nnpA1 GLN 277 HA 0.03 -0.04 0.48 -0.75 4.36 4.08 3nnpA1 GLN 277 HB2 0.09 0.11 0.14 -0.04 2.15 2.45 3nnpA1 GLN 277 HB3 0.07 -0.06 0.02 -0.04 2.02 2.01 3nnpA1 GLN 277 HG2 0.03 -0.08 0.05 -0.04 2.40 2.36 3nnpA1 GLN 277 HG3 0.05 0.08 0.09 -0.04 2.39 2.57 3nnpA1 GLN 277 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 3nnpA1 GLN 277 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 3nnpA1 TRP 278 H 0.27 0.51 -0.18 -0.55 7.97 8.02 3nnpA1 TRP 278 HA 0.01 0.03 0.40 -0.75 4.62 4.30 3nnpA1 TRP 278 HB2 0.01 -0.05 0.08 -0.04 3.23 3.23 3nnpA1 TRP 278 HB3 0.00 0.12 0.18 -0.04 3.23 3.49 3nnpA1 TRP 278 HD1 0.04 -0.00 -0.01 -0.04 7.22 7.21 3nnpA1 TRP 278 HE1 0.14 -0.01 -0.05 -0.04 10.20 10.23 3nnpA1 TRP 278 HE3 -0.01 0.08 0.03 -0.04 7.59 7.65 3nnpA1 TRP 278 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.44 3nnpA1 TRP 278 HZ3 -0.03 -0.02 -0.01 -0.04 7.13 7.03 3nnpA1 TRP 278 HH2 -0.06 -0.10 -0.07 -0.04 7.19 6.92 3nnpA1 LEU 279 H -0.04 0.69 -0.04 -0.55 8.37 8.43 3nnpA1 LEU 279 HA -0.90 -0.01 0.41 -0.75 4.35 3.09 3nnpA1 LEU 279 HB2 -0.18 0.09 0.09 -0.04 1.64 1.60 3nnpA1 LEU 279 HB3 -0.33 -0.07 -0.02 -0.04 1.64 1.18 3nnpA1 LEU 279 HG -0.20 0.09 0.02 -0.04 1.64 1.51 3nnpA1 LEU 279 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.62 3nnpA1 LEU 279 HD23 -0.70 -0.02 -0.07 -0.04 0.89 0.06 3nnpA1 GLU 280 H -0.10 0.48 -0.29 -0.55 8.60 8.15 3nnpA1 GLU 280 HA -0.10 -0.02 0.27 -0.75 4.29 3.69 3nnpA1 GLU 280 HB2 -0.04 0.11 0.12 -0.04 2.09 2.24 3nnpA1 GLU 280 HB3 -0.04 0.02 -0.00 -0.04 1.99 1.93 3nnpA1 GLU 280 HG2 -0.05 0.04 0.10 -0.04 2.34 2.39 3nnpA1 GLU 280 HG3 -0.05 -0.09 0.06 -0.04 2.34 2.22 3nnpA1 THR 281 H -0.13 0.32 -0.53 -0.55 8.28 7.39 3nnpA1 THR 281 HA -0.07 0.13 0.72 -0.75 4.39 4.42 3nnpA1 THR 281 HB -0.02 -0.08 0.13 -0.04 4.32 4.32 3nnpA1 THR 281 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 3nnpA1 HIS 282 H -0.22 0.45 -0.33 -0.55 8.41 7.77 3nnpA1 HIS 282 HA -0.22 0.11 0.65 -0.75 4.63 4.42 3nnpA1 HIS 282 HB2 -0.88 0.06 0.13 -0.04 3.26 2.53 3nnpA1 HIS 282 HB3 -0.46 0.00 0.15 -0.04 3.20 2.85 3nnpA1 HIS 282 HD2 -0.14 0.00 -0.03 -0.04 6.97 6.76 3nnpA1 HIS 282 HE1 -0.05 0.07 -0.12 -0.04 7.75 7.61 3nnpA1 PRO 283 HA -0.11 0.13 0.38 -0.51 4.44 4.32 3nnpA1 PRO 283 HB2 -0.13 0.01 -0.05 -0.04 2.28 2.07 3nnpA1 PRO 283 HB3 -0.12 0.02 0.13 -0.04 2.02 2.00 3nnpA1 PRO 283 HG2 -0.40 -0.00 0.07 -0.04 2.03 1.65 3nnpA1 PRO 283 HG3 -0.21 0.03 0.10 -0.04 2.03 1.91 3nnpA1 PRO 283 HD2 -1.09 0.03 0.26 -0.04 3.68 2.84 3nnpA1 PRO 283 HD3 -0.30 0.29 0.29 -0.04 3.65 3.89 3nnpA1 ALA 284 H 0.20 0.06 -0.46 -0.55 8.40 7.66 3nnpA1 ALA 284 HA -0.02 0.17 0.84 -0.75 4.34 4.58 3nnpA1 ALA 284 HB3 0.08 -0.00 0.06 -0.04 1.41 1.50 3nnpA1 ILE 285 H -0.04 0.66 -0.16 -0.55 8.25 8.16 3nnpA1 ILE 285 HA -0.15 0.05 0.90 -0.75 4.18 4.24 3nnpA1 ILE 285 HB -0.15 0.29 0.06 -0.04 1.89 2.06 3nnpA1 ILE 285 HG12 -0.24 -0.13 -0.13 -0.04 1.49 0.95 3nnpA1 ILE 285 HG13 -0.36 -0.01 -0.04 -0.04 1.21 0.76 3nnpA1 ILE 285 HG23 -0.16 -0.05 -0.30 -0.04 0.93 0.38 3nnpA1 ILE 285 HD13 -0.37 0.01 -0.19 -0.04 0.88 0.29 3nnpA1 GLU 286 H -0.10 0.68 0.31 -0.55 8.60 8.94 3nnpA1 GLU 286 HA -0.06 0.14 0.55 -0.75 4.29 4.17 3nnpA1 GLU 286 HB2 -0.05 -0.06 -0.12 -0.04 2.09 1.81 3nnpA1 GLU 286 HB3 -0.06 0.02 -0.12 -0.04 1.99 1.79 3nnpA1 GLU 286 HG2 -0.03 -0.04 -0.07 -0.04 2.34 2.16 3nnpA1 GLU 286 HG3 -0.04 -0.03 -0.19 -0.04 2.34 2.04 3nnpA1 LYS 287 H -0.09 0.26 0.19 -0.55 8.42 8.23 3nnpA1 LYS 287 HA -0.05 0.17 0.61 -0.75 4.32 4.29 3nnpA1 LYS 287 HB2 -0.04 0.15 -0.24 -0.04 1.87 1.70 3nnpA1 LYS 287 HB3 -0.05 -0.13 -0.07 -0.04 1.79 1.50 3nnpA1 LYS 287 HG2 -0.03 -0.02 -0.38 -0.04 1.46 0.98 3nnpA1 LYS 287 HG3 -0.04 0.06 -0.00 -0.04 1.46 1.44 3nnpA1 LYS 287 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 3nnpA1 LYS 287 HD3 -0.03 -0.08 -0.14 -0.04 1.68 1.40 3nnpA1 LYS 287 HE2 -0.04 0.03 -0.14 -0.04 2.99 2.80 3nnpA1 LYS 287 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 3nnpA1 VAL 288 H -0.04 0.24 0.09 -0.55 8.24 7.98 3nnpA1 VAL 288 HA -0.04 0.20 0.92 -0.75 4.13 4.45 3nnpA1 VAL 288 HB -0.03 -0.03 0.07 -0.04 2.12 2.09 3nnpA1 VAL 288 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.80 3nnpA1 VAL 288 HG23 -0.11 -0.00 -0.39 -0.04 0.95 0.40 3nnpA1 ILE 289 H 0.03 0.84 0.24 -0.55 8.25 8.81 3nnpA1 ILE 289 HA 0.11 0.10 0.90 -0.75 4.18 4.53 3nnpA1 ILE 289 HB 0.09 -0.05 0.19 -0.04 1.89 2.09 3nnpA1 ILE 289 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 3nnpA1 ILE 289 HG13 0.01 -0.03 -0.20 -0.04 1.21 0.94 3nnpA1 ILE 289 HG23 0.13 0.01 -0.14 -0.04 0.93 0.90 3nnpA1 ILE 289 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 3nnpA1 TYR 290 H 0.24 0.26 0.06 -0.55 8.29 8.30 3nnpA1 TYR 290 HA 0.08 0.26 0.59 -0.75 4.56 4.74 3nnpA1 TYR 290 HB2 0.04 0.08 -0.10 -0.04 3.06 3.04 3nnpA1 TYR 290 HB3 0.01 -0.09 0.00 -0.04 2.98 2.86 3nnpA1 TYR 290 HD2 0.03 0.12 0.03 -0.04 7.15 7.28 3nnpA1 TYR 290 HE2 0.13 0.01 -0.17 -0.04 6.85 6.78 3nnpA1 PRO 291 HA -0.84 0.00 0.30 -0.51 4.44 3.39 3nnpA1 PRO 291 HB2 -0.16 0.05 0.02 -0.04 2.28 2.16 3nnpA1 PRO 291 HB3 -0.34 -0.04 0.07 -0.04 2.02 1.67 3nnpA1 PRO 291 HG2 -0.13 0.12 0.10 -0.04 2.03 2.07 3nnpA1 PRO 291 HG3 -0.18 0.02 0.06 -0.04 2.03 1.88 3nnpA1 PRO 291 HD2 -0.86 0.32 0.25 -0.04 3.68 3.36 3nnpA1 PRO 291 HD3 -0.09 0.13 0.19 -0.04 3.65 3.84 3nnpA1 GLY 292 H -0.96 0.08 -0.51 -0.55 8.43 6.50 3nnpA1 GLY 292 HA2 -1.84 0.12 0.41 -0.51 4.01 2.19 3nnpA1 GLY 292 HA3 -0.53 -0.02 0.23 -0.51 4.01 3.18 3nnpA1 LEU 293 H -0.11 0.50 -0.17 -0.55 8.37 8.04 3nnpA1 LEU 293 HA -0.19 0.15 0.82 -0.75 4.35 4.37 3nnpA1 LEU 293 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 3nnpA1 LEU 293 HB3 -0.05 -0.10 0.07 -0.04 1.64 1.51 3nnpA1 LEU 293 HG 0.18 -0.07 -0.13 -0.04 1.64 1.58 3nnpA1 LEU 293 HD13 0.07 0.00 -0.13 -0.04 0.93 0.83 3nnpA1 LEU 293 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 3nnpA1 ALA 294 H -0.28 0.17 0.18 -0.55 8.40 7.92 3nnpA1 ALA 294 HA -0.57 0.10 0.46 -0.75 4.34 3.57 3nnpA1 ALA 294 HB3 -0.13 0.01 0.10 -0.04 1.41 1.35 3nnpA1 SER 295 H -0.09 0.04 -0.13 -0.55 8.46 7.73 3nnpA1 SER 295 HA -0.03 0.09 0.50 -0.75 4.49 4.30 3nnpA1 SER 295 HB2 -0.03 0.02 0.09 -0.04 3.95 3.99 3nnpA1 SER 295 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.94 3nnpA1 HIS 296 H 0.04 0.40 -0.47 -0.55 8.41 7.83 3nnpA1 HIS 296 HA -0.01 0.13 0.69 -0.75 4.63 4.70 3nnpA1 HIS 296 HB2 -0.03 0.10 0.09 -0.04 3.26 3.39 3nnpA1 HIS 296 HB3 0.01 0.10 0.12 -0.04 3.20 3.38 3nnpA1 HIS 296 HD2 0.02 -0.13 -0.20 -0.04 6.97 6.61 3nnpA1 HIS 296 HE1 0.02 -0.13 0.04 -0.04 7.75 7.64 3nnpA1 PRO 297 HA 0.04 0.17 0.28 -0.51 4.44 4.42 3nnpA1 PRO 297 HB2 -0.02 -0.02 0.13 -0.04 2.28 2.34 3nnpA1 PRO 297 HB3 -0.04 0.07 0.13 -0.04 2.02 2.14 3nnpA1 PRO 297 HG2 -0.17 -0.04 0.05 -0.04 2.03 1.83 3nnpA1 PRO 297 HG3 -0.14 0.04 0.09 -0.04 2.03 1.98 3nnpA1 PRO 297 HD2 -1.00 0.05 0.20 -0.04 3.68 2.89 3nnpA1 PRO 297 HD3 -0.25 0.26 0.29 -0.04 3.65 3.91 3nnpA1 GLN 298 H 0.74 0.15 -0.49 -0.55 8.47 8.33 3nnpA1 GLN 298 HA 0.11 0.19 0.89 -0.75 4.36 4.79 3nnpA1 GLN 298 HB2 0.27 0.04 0.08 -0.04 2.15 2.51 3nnpA1 GLN 298 HB3 0.09 -0.09 0.19 -0.04 2.02 2.17 3nnpA1 GLN 298 HG2 0.07 0.09 0.03 -0.04 2.40 2.55 3nnpA1 GLN 298 HG3 0.10 -0.03 -0.49 -0.04 2.39 1.93 3nnpA1 GLN 298 HE21 0.05 0.38 0.20 -0.04 6.97 7.56 3nnpA1 GLN 298 HE22 0.05 0.01 0.06 -0.04 7.69 7.77 3nnpA1 HIS 299 H 0.24 0.59 -0.10 -0.55 8.41 8.60 3nnpA1 HIS 299 HA -0.12 0.21 0.44 -0.75 4.63 4.41 3nnpA1 HIS 299 HB2 -0.01 0.25 0.22 -0.04 3.26 3.69 3nnpA1 HIS 299 HB3 -0.00 -0.04 0.15 -0.04 3.20 3.27 3nnpA1 HIS 299 HD2 -0.03 -0.04 -0.08 -0.04 6.97 6.78 3nnpA1 HIS 299 HE1 -0.58 0.04 -0.08 -0.04 7.75 7.09 3nnpA1 VAL 300 H 0.04 0.13 -0.22 -0.55 8.24 7.64 3nnpA1 VAL 300 HA -0.10 0.11 0.29 -0.75 4.13 3.68 3nnpA1 VAL 300 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 3nnpA1 VAL 300 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 3nnpA1 VAL 300 HG23 0.03 0.02 0.02 -0.04 0.95 0.99 3nnpA1 LEU 301 H 0.00 0.08 -0.13 -0.55 8.37 7.78 3nnpA1 LEU 301 HA -0.01 0.05 0.58 -0.75 4.35 4.22 3nnpA1 LEU 301 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 3nnpA1 LEU 301 HB3 0.01 0.15 0.08 -0.04 1.64 1.84 3nnpA1 LEU 301 HG -0.00 0.04 -0.31 -0.04 1.64 1.33 3nnpA1 LEU 301 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 3nnpA1 LEU 301 HD23 0.01 -0.02 -0.30 -0.04 0.89 0.54 3nnpA1 ALA 302 H -0.05 0.57 -0.22 -0.55 8.40 8.16 3nnpA1 ALA 302 HA 0.01 -0.07 0.35 -0.75 4.34 3.87 3nnpA1 ALA 302 HB3 -0.02 0.02 0.06 -0.04 1.41 1.44 3nnpA1 LYS 303 H -0.13 0.62 -0.01 -0.55 8.42 8.35 3nnpA1 LYS 303 HA 0.15 0.07 0.43 -0.75 4.32 4.21 3nnpA1 LYS 303 HB2 -0.08 0.04 0.14 -0.04 1.87 1.92 3nnpA1 LYS 303 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 3nnpA1 LYS 303 HG2 -0.09 -0.02 0.01 -0.04 1.46 1.32 3nnpA1 LYS 303 HG3 -0.66 0.06 -0.03 -0.04 1.46 0.79 3nnpA1 LYS 303 HD2 0.06 0.00 -0.00 -0.04 1.69 1.72 3nnpA1 LYS 303 HD3 0.10 -0.02 -0.02 -0.04 1.68 1.69 3nnpA1 LYS 303 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 3nnpA1 LYS 303 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 3nnpA1 ARG 304 H -0.03 0.39 -0.23 -0.55 8.46 8.04 3nnpA1 ARG 304 HA -0.02 0.04 0.35 -0.75 4.34 3.96 3nnpA1 ARG 304 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.89 3nnpA1 ARG 304 HB3 -0.01 -0.01 0.22 -0.04 1.80 1.95 3nnpA1 ARG 304 HG2 -0.01 -0.02 -0.25 -0.04 1.67 1.34 3nnpA1 ARG 304 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 3nnpA1 ARG 304 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3nnpA1 ARG 304 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 3nnpA1 GLN 305 H -0.02 0.49 -0.09 -0.55 8.47 8.30 3nnpA1 GLN 305 HA -0.03 0.05 0.40 -0.75 4.36 4.02 3nnpA1 GLN 305 HB2 -0.02 -0.13 0.05 -0.04 2.15 2.01 3nnpA1 GLN 305 HB3 -0.02 0.07 0.05 -0.04 2.02 2.09 3nnpA1 GLN 305 HG2 -0.03 0.04 -0.13 -0.04 2.40 2.24 3nnpA1 GLN 305 HG3 -0.03 -0.04 0.08 -0.04 2.39 2.36 3nnpA1 GLN 305 HE21 -0.02 0.36 0.09 -0.04 6.97 7.35 3nnpA1 GLN 305 HE22 -0.02 0.04 -0.08 -0.04 7.69 7.59 3nnpA1 MET 306 H -0.05 0.55 0.02 -0.55 8.47 8.44 3nnpA1 MET 306 HA -0.08 0.35 0.95 -0.75 4.52 4.98 3nnpA1 MET 306 HB2 -0.15 0.10 0.03 -0.04 2.15 2.09 3nnpA1 MET 306 HB3 -0.15 0.11 0.13 -0.04 2.03 2.09 3nnpA1 MET 306 HG2 -0.04 -0.01 -0.18 -0.04 2.63 2.35 3nnpA1 MET 306 HG3 -0.03 -0.09 -0.06 -0.04 2.56 2.34 3nnpA1 MET 306 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.03 3nnpA1 SER 307 H -0.12 0.44 0.36 -0.55 8.46 8.60 3nnpA1 SER 307 HA -0.17 0.24 0.94 -0.75 4.49 4.74 3nnpA1 SER 307 HB2 -0.09 -0.07 0.21 -0.04 3.95 3.96 3nnpA1 SER 307 HB3 -0.08 0.01 0.08 -0.04 3.93 3.90 3nnpA1 GLY 308 H -0.28 0.35 0.07 -0.55 8.43 8.02 3nnpA1 GLY 308 HA2 -0.63 0.10 0.19 -0.51 4.01 3.16 3nnpA1 GLY 308 HA3 -0.22 0.00 0.41 -0.51 4.01 3.69 3nnpA1 PHE 309 H -0.07 0.17 0.07 -0.55 8.34 7.96 3nnpA1 PHE 309 HA -0.14 0.22 0.47 -0.75 4.62 4.42 3nnpA1 PHE 309 HB2 -0.38 0.03 0.02 -0.04 3.15 2.79 3nnpA1 PHE 309 HB3 -0.55 -0.12 0.03 -0.04 3.06 2.38 3nnpA1 PHE 309 HD2 -0.03 -0.01 -0.16 -0.04 7.28 7.04 3nnpA1 PHE 309 HE2 -0.04 0.01 -0.29 -0.04 7.38 7.02 3nnpA1 PHE 309 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 3nnpA1 GLY 310 H 0.04 0.02 -0.17 -0.55 8.43 7.77 3nnpA1 GLY 310 HA2 -0.06 0.09 0.29 -0.51 4.01 3.82 3nnpA1 GLY 310 HA3 0.04 0.10 0.40 -0.51 4.01 4.05 3nnpA1 GLY 311 H -0.09 0.16 0.14 -0.55 8.43 8.09 3nnpA1 GLY 311 HA2 0.16 0.26 0.60 -0.51 4.01 4.52 3nnpA1 GLY 311 HA3 0.06 0.07 0.32 -0.51 4.01 3.95 3nnpA1 ILE 312 H 0.13 0.09 -0.06 -0.55 8.25 7.86 3nnpA1 ILE 312 HA 0.07 0.29 0.98 -0.75 4.18 4.77 3nnpA1 ILE 312 HB 0.06 -0.01 0.09 -0.04 1.89 1.98 3nnpA1 ILE 312 HG12 -0.21 -0.10 0.00 -0.04 1.49 1.14 3nnpA1 ILE 312 HG13 -1.01 -0.05 -0.03 -0.04 1.21 0.08 3nnpA1 ILE 312 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.81 3nnpA1 ILE 312 HD13 -0.19 0.00 -0.06 -0.04 0.88 0.59 3nnpA1 VAL 313 H 0.09 0.71 0.39 -0.55 8.24 8.88 3nnpA1 VAL 313 HA 0.20 0.28 0.92 -0.75 4.13 4.78 3nnpA1 VAL 313 HB 0.01 -0.07 0.12 -0.04 2.12 2.14 3nnpA1 VAL 313 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 3nnpA1 VAL 313 HG23 -0.18 0.02 -0.16 -0.04 0.95 0.58 3nnpA1 SER 314 H 0.12 0.51 0.25 -0.55 8.46 8.79 3nnpA1 SER 314 HA 0.03 0.25 1.19 -0.75 4.49 5.20 3nnpA1 SER 314 HB2 0.09 -0.01 0.20 -0.04 3.95 4.19 3nnpA1 SER 314 HB3 0.04 -0.07 -0.01 -0.04 3.93 3.85 3nnpA1 ILE 315 H -0.07 0.77 0.43 -0.55 8.25 8.84 3nnpA1 ILE 315 HA -0.08 0.25 1.12 -0.75 4.18 4.71 3nnpA1 ILE 315 HB -0.23 0.04 0.00 -0.04 1.89 1.67 3nnpA1 ILE 315 HG12 -0.20 0.07 0.07 -0.04 1.49 1.39 3nnpA1 ILE 315 HG13 -0.30 -0.09 0.01 -0.04 1.21 0.79 3nnpA1 ILE 315 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.56 3nnpA1 ILE 315 HD13 -0.60 0.00 -0.10 -0.04 0.88 0.14 3nnpA1 VAL 316 H -0.11 0.74 0.30 -0.55 8.24 8.63 3nnpA1 VAL 316 HA -0.10 0.19 0.78 -0.75 4.13 4.24 3nnpA1 VAL 316 HB -0.06 -0.08 0.13 -0.04 2.12 2.06 3nnpA1 VAL 316 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 3nnpA1 VAL 316 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.70 3nnpA1 LEU 317 H -0.15 0.67 0.20 -0.55 8.37 8.54 3nnpA1 LEU 317 HA -0.17 0.21 0.82 -0.75 4.35 4.46 3nnpA1 LEU 317 HB2 -0.18 0.11 0.14 -0.04 1.64 1.67 3nnpA1 LEU 317 HB3 -0.14 -0.13 -0.00 -0.04 1.64 1.33 3nnpA1 LEU 317 HG -0.31 0.11 0.03 -0.04 1.64 1.43 3nnpA1 LEU 317 HD13 -0.50 -0.03 -0.16 -0.04 0.93 0.20 3nnpA1 LEU 317 HD23 -0.33 0.01 -0.20 -0.04 0.89 0.33 3nnpA1 LYS 318 H -0.09 0.60 0.18 -0.55 8.42 8.57 3nnpA1 LYS 318 HA -0.04 0.05 0.40 -0.75 4.32 3.97 3nnpA1 LYS 318 HB2 -0.04 0.06 0.04 -0.04 1.87 1.89 3nnpA1 LYS 318 HB3 -0.03 -0.01 -0.03 -0.04 1.79 1.68 3nnpA1 LYS 318 HG2 -0.05 -0.06 -0.10 -0.04 1.46 1.21 3nnpA1 LYS 318 HG3 -0.06 -0.05 -0.62 -0.04 1.46 0.70 3nnpA1 LYS 318 HD2 -0.04 0.23 -0.01 -0.04 1.69 1.83 3nnpA1 LYS 318 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.48 3nnpA1 LYS 318 HE2 -0.04 -0.10 -0.04 -0.04 2.99 2.77 3nnpA1 LYS 318 HE3 -0.06 0.25 -0.28 -0.04 2.99 2.87 3nnpA1 GLY 319 H -0.05 0.13 -0.18 -0.55 8.43 7.79 3nnpA1 GLY 319 HA2 -0.00 0.16 0.40 -0.51 4.01 4.05 3nnpA1 GLY 319 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 3nnpA1 GLY 320 H -0.02 0.34 -0.56 -0.55 8.43 7.65 3nnpA1 GLY 320 HA2 0.03 0.05 0.25 -0.51 4.01 3.84 3nnpA1 GLY 320 HA3 0.06 0.07 0.28 -0.51 4.01 3.91 3nnpA1 PHE 321 H 0.22 0.14 0.09 -0.55 8.34 8.24 3nnpA1 PHE 321 HA 0.11 0.29 0.35 -0.75 4.62 4.62 3nnpA1 PHE 321 HB2 0.06 -0.03 0.09 -0.04 3.15 3.23 3nnpA1 PHE 321 HB3 0.04 -0.03 0.14 -0.04 3.06 3.17 3nnpA1 PHE 321 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.18 3nnpA1 PHE 321 HE2 -0.06 0.02 -0.06 -0.04 7.38 7.23 3nnpA1 PHE 321 HZ -0.02 0.04 -0.03 -0.04 7.32 7.26 3nnpA1 ASP 322 H 0.23 0.13 -0.06 -0.55 8.40 8.16 3nnpA1 ASP 322 HA 0.10 0.06 0.31 -0.75 4.63 4.34 3nnpA1 ASP 322 HB2 0.15 -0.02 0.13 -0.04 2.71 2.92 3nnpA1 ASP 322 HB3 0.07 0.08 -0.01 -0.04 2.70 2.80 3nnpA1 ALA 323 H 0.01 0.28 -0.44 -0.55 8.40 7.70 3nnpA1 ALA 323 HA -0.01 0.09 0.48 -0.75 4.34 4.15 3nnpA1 ALA 323 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.33 3nnpA1 ALA 324 H -0.13 0.49 -0.13 -0.55 8.40 8.08 3nnpA1 ALA 324 HA -0.20 0.02 0.46 -0.75 4.34 3.86 3nnpA1 ALA 324 HB3 -0.52 0.02 0.05 -0.04 1.41 0.92 3nnpA1 LYS 325 H -0.25 0.56 -0.12 -0.55 8.42 8.06 3nnpA1 LYS 325 HA -0.05 -0.00 0.34 -0.75 4.32 3.84 3nnpA1 LYS 325 HB2 -0.49 -0.01 0.08 -0.04 1.87 1.40 3nnpA1 LYS 325 HB3 -0.11 0.09 0.12 -0.04 1.79 1.84 3nnpA1 LYS 325 HG2 -0.00 0.02 -0.13 -0.04 1.46 1.30 3nnpA1 LYS 325 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.37 3nnpA1 LYS 325 HD2 0.17 -0.03 -0.02 -0.04 1.69 1.77 3nnpA1 LYS 325 HD3 0.12 -0.01 -0.03 -0.04 1.68 1.72 3nnpA1 LYS 325 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.01 3nnpA1 LYS 325 HE3 0.05 0.03 -0.07 -0.04 2.99 2.96 3nnpA1 ARG 326 H -0.03 0.47 -0.13 -0.55 8.46 8.21 3nnpA1 ARG 326 HA 0.00 0.01 0.41 -0.75 4.34 4.01 3nnpA1 ARG 326 HB2 0.02 0.08 0.20 -0.04 1.90 2.16 3nnpA1 ARG 326 HB3 0.03 0.07 -0.03 -0.04 1.80 1.82 3nnpA1 ARG 326 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 3nnpA1 ARG 326 HG3 0.02 -0.04 -0.00 -0.04 1.67 1.62 3nnpA1 ARG 326 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 3nnpA1 ARG 326 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.15 3nnpA1 PHE 327 H 0.12 0.53 -0.02 -0.55 8.34 8.41 3nnpA1 PHE 327 HA -0.06 0.26 0.54 -0.75 4.62 4.60 3nnpA1 PHE 327 HB2 -0.10 0.05 0.10 -0.04 3.15 3.16 3nnpA1 PHE 327 HB3 -0.14 0.08 0.16 -0.04 3.06 3.12 3nnpA1 PHE 327 HD2 -0.13 0.09 -0.27 -0.04 7.28 6.93 3nnpA1 PHE 327 HE2 -0.17 -0.04 -0.12 -0.04 7.38 7.01 3nnpA1 PHE 327 HZ -0.32 -0.06 -0.12 -0.04 7.32 6.79 3nnpA1 CYS 328 H 0.02 0.46 -0.31 -0.55 8.50 8.12 3nnpA1 CYS 328 HA -0.32 -0.02 0.26 -0.75 4.58 3.74 3nnpA1 CYS 328 HB2 -0.01 0.17 0.11 -0.04 2.97 3.19 3nnpA1 CYS 328 HB3 -0.02 -0.08 -0.02 -0.04 2.97 2.81 3nnpA1 GLU 329 H -0.06 0.30 -0.42 -0.55 8.60 7.87 3nnpA1 GLU 329 HA -0.04 0.02 0.63 -0.75 4.29 4.14 3nnpA1 GLU 329 HB2 -0.02 0.11 0.21 -0.04 2.09 2.35 3nnpA1 GLU 329 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.91 3nnpA1 GLU 329 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 3nnpA1 GLU 329 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 3nnpA1 LYS 330 H -0.13 0.37 -0.18 -0.55 8.42 7.92 3nnpA1 LYS 330 HA -0.05 0.11 0.76 -0.75 4.32 4.39 3nnpA1 LYS 330 HB2 -0.06 0.17 0.20 -0.04 1.87 2.14 3nnpA1 LYS 330 HB3 -0.04 -0.06 0.11 -0.04 1.79 1.75 3nnpA1 LYS 330 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.36 3nnpA1 LYS 330 HG3 -0.02 -0.05 -0.14 -0.04 1.46 1.21 3nnpA1 LYS 330 HD2 0.01 -0.12 -0.04 -0.04 1.69 1.50 3nnpA1 LYS 330 HD3 0.01 0.07 -0.09 -0.04 1.68 1.63 3nnpA1 LYS 330 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.86 3nnpA1 LYS 330 HE3 0.03 0.17 0.03 -0.04 2.99 3.18 3nnpA1 THR 331 H -0.23 0.23 -0.17 -0.55 8.28 7.56 3nnpA1 THR 331 HA -0.10 0.03 0.49 -0.75 4.39 4.06 3nnpA1 THR 331 HB 0.05 -0.30 -0.02 -0.04 4.32 4.01 3nnpA1 THR 331 HG23 -0.59 0.03 -0.06 -0.04 1.22 0.56 3nnpA1 GLU 332 H 0.01 -0.03 0.21 -0.55 8.60 8.24 3nnpA1 GLU 332 HA -0.01 0.37 1.06 -0.75 4.29 4.95 3nnpA1 GLU 332 HB2 -0.00 -0.09 0.05 -0.04 2.09 2.01 3nnpA1 GLU 332 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 3nnpA1 GLU 332 HG2 -0.01 0.08 -0.15 -0.04 2.34 2.22 3nnpA1 GLU 332 HG3 -0.01 0.13 -0.12 -0.04 2.34 2.30 3nnpA1 LEU 333 H 0.03 -0.02 0.12 -0.55 8.37 7.96 3nnpA1 LEU 333 HA -0.06 0.15 0.55 -0.75 4.35 4.23 3nnpA1 LEU 333 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.68 3nnpA1 LEU 333 HB3 -0.23 -0.03 -0.09 -0.04 1.64 1.25 3nnpA1 LEU 333 HG -0.10 -0.06 -0.01 -0.04 1.64 1.43 3nnpA1 LEU 333 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.80 3nnpA1 LEU 333 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3nnpA1 PHE 334 H 0.19 -0.00 -0.17 -0.55 8.34 7.80 3nnpA1 PHE 334 HA -0.02 0.13 0.43 -0.75 4.62 4.41 3nnpA1 PHE 334 HB2 -0.10 -0.02 -0.05 -0.04 3.15 2.94 3nnpA1 PHE 334 HB3 -0.04 0.05 -0.36 -0.04 3.06 2.67 3nnpA1 PHE 334 HD2 0.00 0.06 -0.20 -0.04 7.28 7.10 3nnpA1 PHE 334 HE2 0.05 0.03 -0.11 -0.04 7.38 7.31 3nnpA1 PHE 334 HZ 0.07 0.00 -0.08 -0.04 7.32 7.27 3nnpA1 THR 335 H 0.03 0.62 0.14 -0.55 8.28 8.52 3nnpA1 THR 335 HA 0.02 0.17 0.61 -0.75 4.39 4.44 3nnpA1 THR 335 HB 0.00 -0.06 0.03 -0.04 4.32 4.26 3nnpA1 THR 335 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 3nnpA1 LEU 336 H 0.01 0.20 0.16 -0.55 8.37 8.20 3nnpA1 LEU 336 HA 0.03 0.21 0.59 -0.75 4.35 4.43 3nnpA1 LEU 336 HB2 -0.00 0.17 0.17 -0.04 1.64 1.93 3nnpA1 LEU 336 HB3 0.01 -0.06 0.18 -0.04 1.64 1.73 3nnpA1 LEU 336 HG 0.03 -0.08 -0.07 -0.04 1.64 1.47 3nnpA1 LEU 336 HD13 0.03 0.05 -0.04 -0.04 0.93 0.93 3nnpA1 LEU 336 HD23 0.01 0.03 -0.03 -0.04 0.89 0.85 3nnpA1 ALA 337 H 0.04 0.76 0.49 -0.55 8.40 9.15 3nnpA1 ALA 337 HA 0.03 0.04 0.53 -0.75 4.34 4.19 3nnpA1 ALA 337 HB3 0.02 0.01 -0.10 -0.04 1.41 1.30 3nnpA1 GLU 338 H 0.03 0.10 0.15 -0.55 8.60 8.34 3nnpA1 GLU 338 HA 0.05 0.10 0.61 -0.75 4.29 4.30 3nnpA1 GLU 338 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 3nnpA1 GLU 338 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 3nnpA1 GLU 338 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 3nnpA1 GLU 338 HG3 0.06 -0.05 0.05 -0.04 2.34 2.35 3nnpA1 SER 339 H 0.03 0.02 -0.02 -0.55 8.46 7.95 3nnpA1 SER 339 HA 0.05 0.06 0.43 -0.75 4.49 4.27 3nnpA1 SER 339 HB2 0.02 -0.03 0.07 -0.04 3.95 3.96 3nnpA1 SER 339 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.92 3nnpA1 LEU 340 H -0.05 0.23 0.15 -0.55 8.37 8.15 3nnpA1 LEU 340 HA -0.10 0.17 0.48 -0.75 4.35 4.15 3nnpA1 LEU 340 HB2 -0.21 -0.01 0.07 -0.04 1.64 1.44 3nnpA1 LEU 340 HB3 -0.05 0.17 -0.18 -0.04 1.64 1.54 3nnpA1 LEU 340 HG -0.07 -0.11 -0.11 -0.04 1.64 1.31 3nnpA1 LEU 340 HD13 -0.38 -0.01 -0.21 -0.04 0.93 0.29 3nnpA1 LEU 340 HD23 0.14 0.01 -0.13 -0.04 0.89 0.87 3nnpA1 GLY 341 H -0.36 0.24 0.09 -0.55 8.43 7.86 3nnpA1 GLY 341 HA2 -1.59 0.11 0.21 -0.51 4.01 2.23 3nnpA1 GLY 341 HA3 -1.29 -0.08 0.21 -0.51 4.01 2.34 3nnpA1 GLY 342 H -0.20 -0.02 -0.21 -0.55 8.43 7.45 3nnpA1 GLY 342 HA2 -0.11 0.21 0.50 -0.51 4.01 4.11 3nnpA1 GLY 342 HA3 -0.08 -0.02 0.14 -0.51 4.01 3.54 3nnpA1 VAL 343 H -0.12 0.35 0.23 -0.55 8.24 8.15 3nnpA1 VAL 343 HA -0.02 0.03 0.46 -0.75 4.13 3.85 3nnpA1 VAL 343 HB -0.33 0.35 0.29 -0.04 2.12 2.38 3nnpA1 VAL 343 HG13 -0.11 -0.03 0.01 -0.04 0.97 0.80 3nnpA1 VAL 343 HG23 -0.23 -0.00 0.05 -0.04 0.95 0.73 3nnpA1 GLU 344 H -0.06 0.03 -0.16 -0.55 8.60 7.87 3nnpA1 GLU 344 HA -0.09 0.02 0.56 -0.75 4.29 4.03 3nnpA1 GLU 344 HB2 -0.07 0.09 0.06 -0.04 2.09 2.13 3nnpA1 GLU 344 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.90 3nnpA1 GLU 344 HG2 -0.04 0.10 -0.32 -0.04 2.34 2.04 3nnpA1 GLU 344 HG3 -0.03 0.04 -0.08 -0.04 2.34 2.23 3nnpA1 SER 345 H -0.20 0.10 0.19 -0.55 8.46 8.01 3nnpA1 SER 345 HA -0.11 0.24 0.59 -0.75 4.49 4.45 3nnpA1 SER 345 HB2 -0.73 0.14 0.04 -0.04 3.95 3.35 3nnpA1 SER 345 HB3 -1.42 0.04 0.00 -0.04 3.93 2.51 3nnpA1 LEU 346 H 0.09 0.57 0.39 -0.55 8.37 8.88 3nnpA1 LEU 346 HA 0.09 0.22 0.98 -0.75 4.35 4.88 3nnpA1 LEU 346 HB2 0.03 -0.12 0.09 -0.04 1.64 1.60 3nnpA1 LEU 346 HB3 0.04 0.13 0.05 -0.04 1.64 1.82 3nnpA1 LEU 346 HG -0.02 0.11 -0.50 -0.04 1.64 1.19 3nnpA1 LEU 346 HD13 -0.04 -0.07 -0.31 -0.04 0.93 0.47 3nnpA1 LEU 346 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.71 3nnpA1 VAL 347 H 0.11 0.73 0.20 -0.55 8.24 8.72 3nnpA1 VAL 347 HA 0.10 0.25 0.86 -0.75 4.13 4.58 3nnpA1 VAL 347 HB 0.08 -0.06 -0.23 -0.04 2.12 1.88 3nnpA1 VAL 347 HG13 0.01 0.00 -0.35 -0.04 0.97 0.59 3nnpA1 VAL 347 HG23 0.06 -0.00 -0.15 -0.04 0.95 0.82 3nnpA1 ASN 348 H 0.08 0.59 0.31 -0.55 8.53 8.97 3nnpA1 ASN 348 HA 0.07 0.11 0.80 -0.75 4.76 5.00 3nnpA1 ASN 348 HB2 0.07 0.17 -0.02 -0.04 2.88 3.07 3nnpA1 ASN 348 HB3 0.08 -0.10 0.13 -0.04 2.79 2.86 3nnpA1 ASN 348 HD21 0.06 -0.16 -0.08 -0.04 7.03 6.81 3nnpA1 ASN 348 HD22 0.08 -0.02 -0.11 -0.04 7.74 7.66 3nnpA1 HIS 349 H 0.14 0.19 0.08 -0.55 8.41 8.27 3nnpA1 HIS 349 HA 0.01 0.30 0.89 -0.75 4.63 5.07 3nnpA1 HIS 349 HB2 -0.02 0.10 0.07 -0.04 3.26 3.37 3nnpA1 HIS 349 HB3 -0.02 -0.08 0.25 -0.04 3.20 3.30 3nnpA1 HIS 349 HD2 -0.02 0.09 -0.01 -0.04 6.97 6.99 3nnpA1 HIS 349 HE1 -1.02 0.01 0.04 -0.04 7.75 6.73 3nnpA1 PRO 350 HA 0.04 -0.10 0.03 -0.51 4.44 3.90 3nnpA1 PRO 350 HB2 0.05 0.12 -0.15 -0.04 2.28 2.26 3nnpA1 PRO 350 HB3 0.04 -0.05 -0.03 -0.04 2.02 1.94 3nnpA1 PRO 350 HG2 0.08 0.04 -0.07 -0.04 2.03 2.04 3nnpA1 PRO 350 HG3 0.08 -0.02 -0.05 -0.04 2.03 2.00 3nnpA1 PRO 350 HD2 0.19 0.36 0.10 -0.04 3.68 4.29 3nnpA1 PRO 350 HD3 0.12 0.23 0.00 -0.04 3.65 3.96 3nnpA1 ALA 351 H 0.08 0.15 -0.27 -0.55 8.40 7.81 3nnpA1 ALA 351 HA -0.00 0.09 0.38 -0.75 4.34 4.05 3nnpA1 ALA 351 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.37 3nnpA1 VAL 352 H -0.51 0.06 -0.14 -0.55 8.24 7.10 3nnpA1 VAL 352 HA -0.03 0.08 0.54 -0.75 4.13 3.97 3nnpA1 VAL 352 HB -0.15 -0.01 0.16 -0.04 2.12 2.07 3nnpA1 VAL 352 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 3nnpA1 VAL 352 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 3nnpA1 MET 353 H -0.03 0.39 -0.04 -0.55 8.47 8.24 3nnpA1 MET 353 HA 0.00 0.11 0.31 -0.75 4.52 4.19 3nnpA1 MET 353 HB2 0.03 -0.11 0.03 -0.04 2.15 2.06 3nnpA1 MET 353 HB3 0.02 -0.03 0.07 -0.04 2.03 2.05 3nnpA1 MET 353 HG2 0.02 0.03 -0.06 -0.04 2.63 2.58 3nnpA1 MET 353 HG3 0.01 -0.03 -0.05 -0.04 2.56 2.46 3nnpA1 MET 353 HE3 0.04 0.02 -0.16 -0.04 2.10 1.95 3nnpA1 THR 354 H 0.02 -0.00 -0.02 -0.55 8.28 7.73 3nnpA1 THR 354 HA -0.00 0.03 -0.00 -0.75 4.39 3.66 3nnpA1 THR 354 HB -0.01 -0.05 0.06 -0.04 4.32 4.29 3nnpA1 THR 354 HG23 0.05 -0.00 0.05 -0.04 1.22 1.28 3nnpA1 GLU 364 HA -0.07 0.01 0.20 -0.75 4.29 3.67 3nnpA1 GLU 364 HB2 -0.14 0.05 0.06 -0.04 2.09 2.02 3nnpA1 GLU 364 HB3 -0.20 -0.19 0.14 -0.04 1.99 1.70 3nnpA1 GLU 364 HG2 -0.24 -0.00 0.01 -0.04 2.34 2.06 3nnpA1 GLU 364 HG3 -0.14 0.01 -0.00 -0.04 2.34 2.17 3nnpA1 GLN 365 H -0.16 0.06 0.06 -0.55 8.47 7.88 3nnpA1 GLN 365 HA -0.06 0.26 0.82 -0.75 4.36 4.62 3nnpA1 GLN 365 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.20 3nnpA1 GLN 365 HB3 -0.06 0.04 -0.12 -0.04 2.02 1.84 3nnpA1 GLN 365 HG2 -0.17 -0.03 -0.04 -0.04 2.40 2.12 3nnpA1 GLN 365 HG3 -0.08 -0.02 -0.00 -0.04 2.39 2.24 3nnpA1 GLN 365 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3nnpA1 GLN 365 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 3nnpA1 LEU 366 H -0.10 0.20 -0.01 -0.55 8.37 7.91 3nnpA1 LEU 366 HA -0.06 0.12 0.76 -0.75 4.35 4.41 3nnpA1 LEU 366 HB2 -0.08 0.03 0.03 -0.04 1.64 1.58 3nnpA1 LEU 366 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.51 3nnpA1 LEU 366 HG -0.19 -0.13 -0.07 -0.04 1.64 1.20 3nnpA1 LEU 366 HD13 -0.19 0.03 -0.01 -0.04 0.93 0.72 3nnpA1 LEU 366 HD23 -0.15 0.02 -0.03 -0.04 0.89 0.69 3nnpA1 GLY 367 H -0.02 0.10 0.03 -0.55 8.43 7.98 3nnpA1 GLY 367 HA2 -0.02 0.15 0.12 -0.51 4.01 3.76 3nnpA1 GLY 367 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.80 3nnpA1 ILE 368 H -0.02 0.61 -0.24 -0.55 8.25 8.06 3nnpA1 ILE 368 HA 0.01 -0.02 0.17 -0.75 4.18 3.59 3nnpA1 ILE 368 HB -0.00 0.08 -0.01 -0.04 1.89 1.92 3nnpA1 ILE 368 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.30 3nnpA1 ILE 368 HG13 -0.01 -0.13 -0.31 -0.04 1.21 0.71 3nnpA1 ILE 368 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 3nnpA1 ILE 368 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 3nnpA1 SER 369 H 0.01 0.11 0.18 -0.55 8.46 8.22 3nnpA1 SER 369 HA 0.03 0.12 0.50 -0.75 4.49 4.38 3nnpA1 SER 369 HB2 0.01 0.14 0.12 -0.04 3.95 4.17 3nnpA1 SER 369 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 3nnpA1 ASP 370 H 0.08 0.18 0.20 -0.55 8.40 8.31 3nnpA1 ASP 370 HA 0.21 0.15 0.60 -0.75 4.63 4.84 3nnpA1 ASP 370 HB2 0.18 -0.06 0.12 -0.04 2.71 2.90 3nnpA1 ASP 370 HB3 0.50 -0.03 0.10 -0.04 2.70 3.23 3nnpA1 ALA 371 H 0.07 0.01 -0.19 -0.55 8.40 7.74 3nnpA1 ALA 371 HA -0.02 0.21 0.47 -0.75 4.34 4.24 3nnpA1 ALA 371 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 3nnpA1 LEU 372 H 0.04 0.24 -0.56 -0.55 8.37 7.55 3nnpA1 LEU 372 HA -0.06 0.26 0.65 -0.75 4.35 4.43 3nnpA1 LEU 372 HB2 0.00 -0.13 -0.01 -0.04 1.64 1.46 3nnpA1 LEU 372 HB3 0.04 0.12 0.04 -0.04 1.64 1.80 3nnpA1 LEU 372 HG -0.01 0.14 -0.12 -0.04 1.64 1.62 3nnpA1 LEU 372 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.73 3nnpA1 LEU 372 HD23 0.05 -0.02 -0.30 -0.04 0.89 0.58 3nnpA1 VAL 373 H -0.10 0.84 0.45 -0.55 8.24 8.88 3nnpA1 VAL 373 HA -0.02 0.17 0.97 -0.75 4.13 4.50 3nnpA1 VAL 373 HB -0.19 -0.05 0.12 -0.04 2.12 1.96 3nnpA1 VAL 373 HG13 0.15 0.01 -0.17 -0.04 0.97 0.92 3nnpA1 VAL 373 HG23 -0.22 0.01 -0.13 -0.04 0.95 0.58 3nnpA1 ARG 374 H 0.05 0.63 0.34 -0.55 8.46 8.93 3nnpA1 ARG 374 HA 0.05 0.14 0.97 -0.75 4.34 4.74 3nnpA1 ARG 374 HB2 0.09 -0.05 0.07 -0.04 1.90 1.96 3nnpA1 ARG 374 HB3 0.08 -0.04 0.18 -0.04 1.80 1.98 3nnpA1 ARG 374 HG2 0.08 0.08 -0.37 -0.04 1.67 1.42 3nnpA1 ARG 374 HG3 0.12 0.03 -0.06 -0.04 1.67 1.72 3nnpA1 ARG 374 HD2 0.16 -0.05 -0.10 -0.04 3.22 3.19 3nnpA1 ARG 374 HD3 0.17 -0.08 -0.04 -0.04 3.22 3.23 3nnpA1 LEU 375 H 0.04 0.98 0.44 -0.55 8.37 9.28 3nnpA1 LEU 375 HA 0.08 0.23 1.02 -0.75 4.35 4.92 3nnpA1 LEU 375 HB2 0.03 -0.06 0.24 -0.04 1.64 1.81 3nnpA1 LEU 375 HB3 0.02 -0.01 0.00 -0.04 1.64 1.62 3nnpA1 LEU 375 HG -0.06 0.03 -0.05 -0.04 1.64 1.52 3nnpA1 LEU 375 HD13 -0.14 -0.02 -0.07 -0.04 0.93 0.67 3nnpA1 LEU 375 HD23 -0.31 0.00 -0.10 -0.04 0.89 0.45 3nnpA1 SER 376 H 0.16 0.72 0.20 -0.55 8.46 8.99 3nnpA1 SER 376 HA 0.05 0.10 0.77 -0.75 4.49 4.65 3nnpA1 SER 376 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.94 3nnpA1 SER 376 HB3 0.03 0.04 0.24 -0.04 3.93 4.19 3nnpA1 VAL 377 H 0.15 0.67 0.17 -0.55 8.24 8.68 3nnpA1 VAL 377 HA 0.31 -0.07 0.52 -0.75 4.13 4.14 3nnpA1 VAL 377 HB 0.16 0.11 0.20 -0.04 2.12 2.54 3nnpA1 VAL 377 HG13 0.15 0.03 -0.18 -0.04 0.97 0.92 3nnpA1 VAL 377 HG23 0.20 -0.02 -0.04 -0.04 0.95 1.05 3nnpA1 GLY 378 H -0.07 -0.05 0.14 -0.55 8.43 7.90 3nnpA1 GLY 378 HA2 0.25 0.27 0.39 -0.51 4.01 4.41 3nnpA1 GLY 378 HA3 -0.03 -0.05 0.09 -0.51 4.01 3.52 3nnpA1 ILE 379 H -0.10 0.68 0.25 -0.55 8.25 8.54 3nnpA1 ILE 379 HA -0.13 0.26 0.78 -0.75 4.18 4.34 3nnpA1 ILE 379 HB -0.15 -0.04 0.16 -0.04 1.89 1.81 3nnpA1 ILE 379 HG12 -0.14 0.09 0.17 -0.04 1.49 1.57 3nnpA1 ILE 379 HG13 -0.10 -0.04 -0.11 -0.04 1.21 0.92 3nnpA1 ILE 379 HG23 -0.51 0.00 -0.06 -0.04 0.93 0.31 3nnpA1 ILE 379 HD13 -0.11 -0.01 -0.00 -0.04 0.88 0.72 3nnpA1 GLU 380 H -0.10 -0.00 -0.18 -0.55 8.60 7.77 3nnpA1 GLU 380 HA -0.07 0.05 0.41 -0.75 4.29 3.92 3nnpA1 GLU 380 HB2 -0.12 0.01 -0.03 -0.04 2.09 1.91 3nnpA1 GLU 380 HB3 -0.08 -0.05 0.10 -0.04 1.99 1.92 3nnpA1 GLU 380 HG2 -0.11 0.04 0.05 -0.04 2.34 2.27 3nnpA1 GLU 380 HG3 -0.09 0.03 0.04 -0.04 2.34 2.28 3nnpA1 ASP 381 H -0.05 0.08 0.14 -0.55 8.40 8.02 3nnpA1 ASP 381 HA -0.04 0.12 0.58 -0.75 4.63 4.54 3nnpA1 ASP 381 HB2 -0.04 0.12 0.17 -0.04 2.71 2.92 3nnpA1 ASP 381 HB3 -0.04 -0.07 0.12 -0.04 2.70 2.67 3nnpA1 LEU 382 H -0.03 0.17 0.19 -0.55 8.37 8.15 3nnpA1 LEU 382 HA -0.02 0.16 0.34 -0.75 4.35 4.07 3nnpA1 LEU 382 HB2 -0.02 0.13 0.13 -0.04 1.64 1.84 3nnpA1 LEU 382 HB3 -0.03 -0.08 0.19 -0.04 1.64 1.67 3nnpA1 LEU 382 HG -0.07 -0.04 -0.24 -0.04 1.64 1.25 3nnpA1 LEU 382 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 3nnpA1 LEU 382 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 3nnpA1 GLY 383 H -0.05 0.12 0.02 -0.55 8.43 7.97 3nnpA1 GLY 383 HA2 -0.11 0.09 0.40 -0.51 4.01 3.88 3nnpA1 GLY 383 HA3 -0.07 0.08 0.25 -0.51 4.01 3.77 3nnpA1 ASP 384 H -0.05 0.05 -0.44 -0.55 8.40 7.42 3nnpA1 ASP 384 HA -0.04 0.07 0.36 -0.75 4.63 4.27 3nnpA1 ASP 384 HB2 -0.04 0.15 0.03 -0.04 2.71 2.81 3nnpA1 ASP 384 HB3 -0.04 0.02 -0.04 -0.04 2.70 2.60 3nnpA1 LEU 385 H -0.03 0.45 -0.18 -0.55 8.37 8.06 3nnpA1 LEU 385 HA 0.06 0.00 0.51 -0.75 4.35 4.17 3nnpA1 LEU 385 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 3nnpA1 LEU 385 HB3 0.23 -0.03 -0.05 -0.04 1.64 1.75 3nnpA1 LEU 385 HG -0.07 0.19 -0.11 -0.04 1.64 1.62 3nnpA1 LEU 385 HD13 -0.06 -0.03 -0.15 -0.04 0.93 0.65 3nnpA1 LEU 385 HD23 -0.37 -0.03 -0.07 -0.04 0.89 0.37 3nnpA1 ARG 386 H -0.06 0.78 0.06 -0.55 8.46 8.69 3nnpA1 ARG 386 HA -0.21 0.02 0.49 -0.75 4.34 3.90 3nnpA1 ARG 386 HB2 -0.32 0.02 0.05 -0.04 1.90 1.61 3nnpA1 ARG 386 HB3 -0.30 0.04 0.11 -0.04 1.80 1.61 3nnpA1 ARG 386 HG2 -1.21 -0.06 -0.12 -0.04 1.67 0.23 3nnpA1 ARG 386 HG3 -1.64 0.02 -0.00 -0.04 1.67 0.01 3nnpA1 ARG 386 HD2 -0.44 -0.02 -0.04 -0.04 3.22 2.68 3nnpA1 ARG 386 HD3 -0.69 0.00 -0.09 -0.04 3.22 2.40 3nnpA1 GLY 387 H -0.10 0.64 -0.09 -0.55 8.43 8.33 3nnpA1 GLY 387 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.83 3nnpA1 GLY 387 HA3 -0.04 0.07 0.28 -0.51 4.01 3.81 3nnpA1 ASP 388 H 0.04 0.43 -0.31 -0.55 8.40 8.01 3nnpA1 ASP 388 HA 0.05 0.05 0.51 -0.75 4.63 4.48 3nnpA1 ASP 388 HB2 0.06 0.10 0.20 -0.04 2.71 3.03 3nnpA1 ASP 388 HB3 0.21 0.16 0.21 -0.04 2.70 3.23 3nnpA1 LEU 389 H 0.19 0.51 -0.10 -0.55 8.37 8.42 3nnpA1 LEU 389 HA 0.18 0.05 0.45 -0.75 4.35 4.28 3nnpA1 LEU 389 HB2 0.51 0.07 0.18 -0.04 1.64 2.35 3nnpA1 LEU 389 HB3 0.30 -0.02 -0.02 -0.04 1.64 1.86 3nnpA1 LEU 389 HG 0.29 0.13 0.05 -0.04 1.64 2.07 3nnpA1 LEU 389 HD13 0.24 -0.02 -0.09 -0.04 0.93 1.02 3nnpA1 LEU 389 HD23 -0.42 -0.01 -0.08 -0.04 0.89 0.34 3nnpA1 GLU 390 H 0.32 0.68 0.07 -0.55 8.60 9.13 3nnpA1 GLU 390 HA 0.37 -0.02 0.41 -0.75 4.29 4.30 3nnpA1 GLU 390 HB2 0.09 0.18 0.14 -0.04 2.09 2.46 3nnpA1 GLU 390 HB3 0.12 0.07 0.08 -0.04 1.99 2.21 3nnpA1 GLU 390 HG2 0.20 -0.02 -0.03 -0.04 2.34 2.44 3nnpA1 GLU 390 HG3 0.48 -0.02 0.03 -0.04 2.34 2.79 3nnpA1 ARG 391 H 0.10 0.51 -0.30 -0.55 8.46 8.22 3nnpA1 ARG 391 HA 0.08 -0.05 0.33 -0.75 4.34 3.94 3nnpA1 ARG 391 HB2 0.04 0.11 0.12 -0.04 1.90 2.14 3nnpA1 ARG 391 HB3 0.04 0.00 0.05 -0.04 1.80 1.85 3nnpA1 ARG 391 HG2 0.05 -0.05 0.02 -0.04 1.67 1.64 3nnpA1 ARG 391 HG3 0.05 -0.00 0.04 -0.04 1.67 1.71 3nnpA1 ARG 391 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 3nnpA1 ARG 391 HD3 0.02 -0.07 -0.00 -0.04 3.22 3.13 3nnpA1 ALA 392 H 0.10 0.35 -0.29 -0.55 8.40 8.00 3nnpA1 ALA 392 HA 0.01 0.13 0.65 -0.75 4.34 4.38 3nnpA1 ALA 392 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.20 3nnpA1 LEU 393 H 0.14 0.45 -0.12 -0.55 8.37 8.30 3nnpA1 LEU 393 HA 0.12 0.07 0.68 -0.75 4.35 4.46 3nnpA1 LEU 393 HB2 -0.07 0.07 0.06 -0.04 1.64 1.65 3nnpA1 LEU 393 HB3 -0.09 -0.11 -0.05 -0.04 1.64 1.35 3nnpA1 LEU 393 HG 0.03 0.04 -0.11 -0.04 1.64 1.57 3nnpA1 LEU 393 HD13 -0.71 -0.04 -0.17 -0.04 0.93 -0.03 3nnpA1 LEU 393 HD23 -0.42 -0.02 -0.08 -0.04 0.89 0.34 3nnpA1 VAL 394 H 0.11 0.34 -0.14 -0.55 8.24 8.01 3nnpA1 VAL 394 HA 0.08 0.17 0.66 -0.75 4.13 4.28 3nnpA1 VAL 394 HB 0.10 -0.04 0.01 -0.04 2.12 2.15 3nnpA1 VAL 394 HG13 0.25 0.08 -0.06 -0.04 0.97 1.20 3nnpA1 VAL 394 HG23 0.09 0.00 0.00 -0.04 0.95 1.00