============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 5 0.900 33.938 0.152 -1.057 -99.200 -91.000 TYR 6 0.840 41.057 -3.717 0.293 -99.200 -91.000 HIS 12 0.900 20.340 -2.614 9.335 -99.200 -91.000 TYR 19 0.840 1.614 -5.551 -2.274 -99.200 -91.000 HIS 28 0.900 11.769 -3.464 8.995 -99.200 -91.000 HIS 30 0.900 20.075 -7.624 8.524 -99.200 -91.000 PHE 34 1.000 30.952 -7.534 -0.911 -99.200 -91.000 PHE 39 1.000 21.590 -0.111 -1.586 -99.200 -91.000 TRP 40 1.040 23.596 4.345 -4.689 -99.200 -91.000 TRP6 40 1.020 21.943 4.535 -3.030 -99.200 -91.000 TYR 43 0.840 17.533 -2.675 -3.136 -99.200 -91.000 TRP 46 1.040 13.407 -1.747 -5.275 -99.200 -91.000 TRP6 46 1.020 12.050 -2.625 -3.584 -99.200 -91.000 TYR 55 0.840 16.207 3.728 7.125 -99.200 -91.000 PHE 58 1.000 16.336 2.427 -3.038 -99.200 -91.000 TYR 74 0.840 -14.329 -9.434 4.593 -99.200 -91.000 PHE 86 1.000 -11.247 -0.794 8.241 -99.200 -91.000 HIS 87 0.900 -7.846 -10.108 9.454 -99.200 -91.000 PHE 100 1.000 -6.381 3.019 -1.039 -99.200 -91.000 PHE 101 1.000 -10.092 9.349 -2.926 -99.200 -91.000 HIS 111 0.900 -29.820 -3.151 -0.117 -99.200 -91.000 PHE 122 1.000 -13.106 -13.506 -5.276 -99.200 -91.000 PHE 128 1.000 -8.196 -1.721 -4.396 -99.200 -91.000 HIS 134 0.900 -18.696 1.642 -9.367 -99.200 -91.000 TYR 138 0.840 -21.197 6.406 -5.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bw2A15 ALA 1 HA 0.01 -0.04 0.20 -0.75 4.34 3.76 2bw2A15 ALA 1 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 2bw2A15 GLU 2 H 0.03 0.10 0.06 -0.55 8.60 8.24 2bw2A15 GLU 2 HA 0.04 -0.08 0.36 -0.75 4.29 3.86 2bw2A15 GLU 2 HB2 0.02 0.22 -0.02 -0.04 2.09 2.26 2bw2A15 GLU 2 HB3 0.03 -0.01 0.15 -0.04 1.99 2.12 2bw2A15 GLU 2 HG2 0.04 -0.04 -0.04 -0.04 2.34 2.25 2bw2A15 GLU 2 HG3 0.05 -0.06 0.02 -0.04 2.34 2.31 2bw2A15 VAL 3 H 0.06 0.06 0.18 -0.55 8.24 7.99 2bw2A15 VAL 3 HA 0.02 0.28 0.97 -0.75 4.13 4.65 2bw2A15 VAL 3 HB 0.05 0.01 0.07 -0.04 2.12 2.21 2bw2A15 VAL 3 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 2bw2A15 VAL 3 HG23 0.11 -0.02 -0.11 -0.04 0.95 0.89 2bw2A15 GLU 4 H -0.02 0.18 0.11 -0.55 8.60 8.32 2bw2A15 GLU 4 HA -0.15 0.22 1.03 -0.75 4.29 4.63 2bw2A15 GLU 4 HB2 -0.31 0.04 0.01 -0.04 2.09 1.78 2bw2A15 GLU 4 HB3 -0.12 0.05 -0.01 -0.04 1.99 1.88 2bw2A15 GLU 4 HG2 -0.04 -0.02 0.14 -0.04 2.34 2.38 2bw2A15 GLU 4 HG3 -0.19 -0.03 0.15 -0.04 2.34 2.24 2bw2A15 HIS 5 H -0.26 0.29 0.15 -0.55 8.41 8.05 2bw2A15 HIS 5 HA -0.22 0.24 1.23 -0.75 4.63 5.12 2bw2A15 HIS 5 HB2 0.04 -0.09 0.12 -0.04 3.26 3.30 2bw2A15 HIS 5 HB3 0.01 0.00 0.04 -0.04 3.20 3.20 2bw2A15 HIS 5 HD2 0.00 -0.04 -0.04 -0.04 6.97 6.85 2bw2A15 HIS 5 HE1 0.01 -0.14 -0.18 -0.04 7.75 7.38 2bw2A15 TYR 6 H 0.27 0.14 0.16 -0.55 8.29 8.32 2bw2A15 TYR 6 HA 0.03 0.15 0.45 -0.75 4.56 4.43 2bw2A15 TYR 6 HB2 0.05 -0.00 0.02 -0.04 3.06 3.09 2bw2A15 TYR 6 HB3 0.03 0.02 0.07 -0.04 2.98 3.06 2bw2A15 TYR 6 HD2 0.03 -0.02 0.04 -0.04 7.15 7.16 2bw2A15 TYR 6 HE2 0.02 0.01 0.02 -0.04 6.85 6.85 2bw2A15 GLU 7 H 0.26 -0.07 -0.06 -0.55 8.60 8.19 2bw2A15 GLU 7 HA 0.15 0.20 0.83 -0.75 4.29 4.72 2bw2A15 GLU 7 HB2 0.15 -0.08 0.14 -0.04 2.09 2.26 2bw2A15 GLU 7 HB3 0.10 0.11 0.04 -0.04 1.99 2.20 2bw2A15 GLU 7 HG2 0.09 0.07 0.00 -0.04 2.34 2.46 2bw2A15 GLU 7 HG3 0.15 -0.11 -0.00 -0.04 2.34 2.33 2bw2A15 PRO 8 HA 0.09 0.18 0.53 -0.51 4.44 4.73 2bw2A15 PRO 8 HB2 -0.11 -0.05 -0.25 -0.04 2.28 1.82 2bw2A15 PRO 8 HB3 -0.30 0.01 -0.24 -0.04 2.02 1.45 2bw2A15 PRO 8 HG2 0.09 0.00 -0.03 -0.04 2.03 2.05 2bw2A15 PRO 8 HG3 0.33 0.08 -0.05 -0.04 2.03 2.36 2bw2A15 PRO 8 HD2 0.09 0.04 0.16 -0.04 3.68 3.93 2bw2A15 PRO 8 HD3 0.16 0.39 0.29 -0.04 3.65 4.44 2bw2A15 LEU 9 H -0.13 0.65 0.25 -0.55 8.37 8.59 2bw2A15 LEU 9 HA -0.05 0.20 0.84 -0.75 4.35 4.59 2bw2A15 LEU 9 HB2 -0.08 0.04 0.06 -0.04 1.64 1.61 2bw2A15 LEU 9 HB3 -0.23 -0.07 0.09 -0.04 1.64 1.40 2bw2A15 LEU 9 HG -0.16 -0.08 -0.06 -0.04 1.64 1.30 2bw2A15 LEU 9 HD13 -0.15 0.00 -0.16 -0.04 0.93 0.58 2bw2A15 LEU 9 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77 2bw2A15 GLN 10 H -0.04 0.23 0.09 -0.55 8.47 8.20 2bw2A15 GLN 10 HA -0.05 0.16 0.73 -0.75 4.36 4.45 2bw2A15 GLN 10 HB2 0.00 -0.01 0.18 -0.04 2.15 2.28 2bw2A15 GLN 10 HB3 0.07 0.04 -0.02 -0.04 2.02 2.06 2bw2A15 GLN 10 HG2 -0.00 0.00 -0.12 -0.04 2.40 2.24 2bw2A15 GLN 10 HG3 -0.01 0.00 -0.12 -0.04 2.39 2.22 2bw2A15 GLN 10 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.87 2bw2A15 GLN 10 HE22 0.01 0.00 -0.04 -0.04 7.69 7.63 2bw2A15 VAL 11 H -0.09 0.86 0.37 -0.55 8.24 8.83 2bw2A15 VAL 11 HA -0.08 0.12 0.69 -0.75 4.13 4.11 2bw2A15 VAL 11 HB -0.22 -0.05 0.10 -0.04 2.12 1.92 2bw2A15 VAL 11 HG13 -0.58 -0.02 -0.21 -0.04 0.97 0.12 2bw2A15 VAL 11 HG23 -0.61 0.06 -0.06 -0.04 0.95 0.29 2bw2A15 HIS 12 H 0.17 0.77 0.29 -0.55 8.41 9.09 2bw2A15 HIS 12 HA 0.06 0.22 1.16 -0.75 4.63 5.32 2bw2A15 HIS 12 HB2 0.13 0.07 0.32 -0.04 3.26 3.74 2bw2A15 HIS 12 HB3 0.12 -0.01 0.02 -0.04 3.20 3.29 2bw2A15 HIS 12 HD2 -0.01 0.02 -0.32 -0.04 6.97 6.61 2bw2A15 HIS 12 HE1 -0.17 -0.01 -0.04 -0.04 7.75 7.48 2bw2A15 VAL 13 H -0.01 0.83 0.35 -0.55 8.24 8.87 2bw2A15 VAL 13 HA -0.19 0.44 1.20 -0.75 4.13 4.82 2bw2A15 VAL 13 HB -0.21 0.02 -0.01 -0.04 2.12 1.87 2bw2A15 VAL 13 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.74 2bw2A15 VAL 13 HG23 -0.23 0.04 0.02 -0.04 0.95 0.74 2bw2A15 GLN 14 H -0.20 0.64 0.47 -0.55 8.47 8.84 2bw2A15 GLN 14 HA 0.19 0.34 1.22 -0.75 4.36 5.35 2bw2A15 GLN 14 HB2 0.31 -0.01 0.05 -0.04 2.15 2.47 2bw2A15 GLN 14 HB3 0.08 -0.09 0.25 -0.04 2.02 2.21 2bw2A15 GLN 14 HG2 0.17 -0.01 -0.20 -0.04 2.40 2.33 2bw2A15 GLN 14 HG3 0.35 0.07 -0.00 -0.04 2.39 2.77 2bw2A15 GLN 14 HE21 0.19 -0.01 -0.05 -0.04 6.97 7.06 2bw2A15 GLN 14 HE22 0.31 0.01 -0.06 -0.04 7.69 7.91 2bw2A15 LEU 15 H 0.08 0.70 0.23 -0.55 8.37 8.84 2bw2A15 LEU 15 HA 0.12 0.30 1.05 -0.75 4.35 5.07 2bw2A15 LEU 15 HB2 0.11 -0.08 0.11 -0.04 1.64 1.74 2bw2A15 LEU 15 HB3 0.29 0.04 -0.02 -0.04 1.64 1.91 2bw2A15 LEU 15 HG -0.15 0.00 -0.24 -0.04 1.64 1.21 2bw2A15 LEU 15 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.64 2bw2A15 LEU 15 HD23 -0.98 0.01 -0.18 -0.04 0.89 -0.29 2bw2A15 GLU 16 H 0.31 0.75 0.53 -0.55 8.60 9.64 2bw2A15 GLU 16 HA 0.16 0.26 0.90 -0.75 4.29 4.85 2bw2A15 GLU 16 HB2 0.18 -0.10 0.16 -0.04 2.09 2.29 2bw2A15 GLU 16 HB3 0.12 -0.03 -0.03 -0.04 1.99 2.01 2bw2A15 GLU 16 HG2 0.12 0.00 -0.08 -0.04 2.34 2.34 2bw2A15 GLU 16 HG3 0.14 0.09 -0.09 -0.04 2.34 2.45 2bw2A15 LYS 17 H 0.14 0.24 0.11 -0.55 8.42 8.35 2bw2A15 LYS 17 HA -0.03 0.53 1.09 -0.75 4.32 5.15 2bw2A15 LYS 17 HB2 0.17 -0.18 0.24 -0.04 1.87 2.07 2bw2A15 LYS 17 HB3 -0.35 -0.01 0.04 -0.04 1.79 1.42 2bw2A15 LYS 17 HG2 -0.08 0.09 -0.00 -0.04 1.46 1.43 2bw2A15 LYS 17 HG3 0.18 0.06 -0.36 -0.04 1.46 1.29 2bw2A15 LYS 17 HD2 0.15 -0.06 -0.03 -0.04 1.69 1.70 2bw2A15 LYS 17 HD3 -0.13 -0.02 -0.05 -0.04 1.68 1.44 2bw2A15 LYS 17 HE2 0.05 0.02 -0.08 -0.04 2.99 2.94 2bw2A15 LYS 17 HE3 0.23 0.01 -0.10 -0.04 2.99 3.09 2bw2A15 VAL 18 H -0.05 0.33 0.03 -0.55 8.24 8.00 2bw2A15 VAL 18 HA 0.10 0.13 0.83 -0.75 4.13 4.44 2bw2A15 VAL 18 HB 0.02 -0.05 0.15 -0.04 2.12 2.19 2bw2A15 VAL 18 HG13 0.10 0.06 -0.05 -0.04 0.97 1.04 2bw2A15 VAL 18 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.87 2bw2A15 TYR 19 H 0.30 0.34 0.17 -0.55 8.29 8.54 2bw2A15 TYR 19 HA -0.04 0.26 0.82 -0.75 4.56 4.85 2bw2A15 TYR 19 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.07 2bw2A15 TYR 19 HB3 -0.09 -0.19 0.22 -0.04 2.98 2.89 2bw2A15 TYR 19 HD2 -0.04 0.24 -0.19 -0.04 7.15 7.12 2bw2A15 TYR 19 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 2bw2A15 LEU 20 H 0.03 0.65 0.36 -0.55 8.37 8.86 2bw2A15 LEU 20 HA 0.00 0.20 0.53 -0.75 4.35 4.32 2bw2A15 LEU 20 HB2 -0.39 -0.17 -0.03 -0.04 1.64 1.01 2bw2A15 LEU 20 HB3 -0.34 0.03 -0.03 -0.04 1.64 1.25 2bw2A15 LEU 20 HG -0.05 0.01 0.17 -0.04 1.64 1.73 2bw2A15 LEU 20 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2bw2A15 LEU 20 HD23 0.02 0.03 -0.01 -0.04 0.89 0.88 2bw2A15 ASP 21 H -0.25 -0.00 0.06 -0.55 8.40 7.67 2bw2A15 ASP 21 HA -0.62 0.09 0.25 -0.75 4.63 3.59 2bw2A15 ASP 21 HB2 -0.22 -0.08 0.21 -0.04 2.71 2.58 2bw2A15 ASP 21 HB3 -0.12 -0.01 0.19 -0.04 2.70 2.72 2bw2A15 GLY 22 H 0.13 0.10 -0.56 -0.55 8.43 7.55 2bw2A15 GLY 22 HA2 0.02 0.20 0.84 -0.51 4.01 4.57 2bw2A15 GLY 22 HA3 0.09 0.12 0.23 -0.51 4.01 3.95 2bw2A15 ASP 23 H -0.01 -0.06 -0.23 -0.55 8.40 7.55 2bw2A15 ASP 23 HA -0.03 0.23 0.57 -0.75 4.63 4.63 2bw2A15 ASP 23 HB2 -0.09 0.01 0.04 -0.04 2.71 2.64 2bw2A15 ASP 23 HB3 -0.22 -0.18 0.13 -0.04 2.70 2.39 2bw2A15 VAL 24 H 0.02 0.31 0.25 -0.55 8.24 8.26 2bw2A15 VAL 24 HA 0.19 0.48 1.16 -0.75 4.13 5.21 2bw2A15 VAL 24 HB 0.05 0.01 0.16 -0.04 2.12 2.29 2bw2A15 VAL 24 HG13 0.09 -0.01 -0.24 -0.04 0.97 0.77 2bw2A15 VAL 24 HG23 0.05 0.05 -0.01 -0.04 0.95 1.00 2bw2A15 SER 25 H 0.27 0.41 0.21 -0.55 8.46 8.81 2bw2A15 SER 25 HA 0.06 0.09 0.72 -0.75 4.49 4.60 2bw2A15 SER 25 HB2 0.24 -0.04 0.07 -0.04 3.95 4.18 2bw2A15 SER 25 HB3 0.25 -0.00 0.16 -0.04 3.93 4.29 2bw2A15 ILE 26 H 0.02 0.21 0.22 -0.55 8.25 8.15 2bw2A15 ILE 26 HA 0.06 0.25 0.95 -0.75 4.18 4.69 2bw2A15 ILE 26 HB -0.02 -0.03 0.21 -0.04 1.89 2.01 2bw2A15 ILE 26 HG12 0.04 0.15 -0.00 -0.04 1.49 1.64 2bw2A15 ILE 26 HG13 0.05 -0.00 0.01 -0.04 1.21 1.23 2bw2A15 ILE 26 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2bw2A15 ILE 26 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.77 2bw2A15 GLU 27 H 0.04 0.83 0.34 -0.55 8.60 9.27 2bw2A15 GLU 27 HA -0.13 0.15 0.90 -0.75 4.29 4.46 2bw2A15 GLU 27 HB2 0.06 -0.01 -0.09 -0.04 2.09 2.00 2bw2A15 GLU 27 HB3 0.09 0.04 0.11 -0.04 1.99 2.18 2bw2A15 GLU 27 HG2 0.07 -0.02 -0.10 -0.04 2.34 2.25 2bw2A15 GLU 27 HG3 0.02 0.02 -0.29 -0.04 2.34 2.05 2bw2A15 HIS 28 H -0.04 0.21 0.16 -0.55 8.41 8.19 2bw2A15 HIS 28 HA 0.05 0.33 1.13 -0.75 4.63 5.39 2bw2A15 HIS 28 HB2 0.07 -0.03 0.15 -0.04 3.26 3.41 2bw2A15 HIS 28 HB3 0.11 0.02 -0.00 -0.04 3.20 3.28 2bw2A15 HIS 28 HD2 0.11 0.10 -0.13 -0.04 6.97 7.00 2bw2A15 HIS 28 HE1 0.05 0.00 -0.05 -0.04 7.75 7.71 2bw2A15 LYS 29 H 0.07 0.80 0.30 -0.55 8.42 9.03 2bw2A15 LYS 29 HA -0.09 0.15 0.98 -0.75 4.32 4.61 2bw2A15 LYS 29 HB2 -0.06 -0.02 0.13 -0.04 1.87 1.88 2bw2A15 LYS 29 HB3 -0.05 0.01 -0.04 -0.04 1.79 1.66 2bw2A15 LYS 29 HG2 -0.00 -0.08 -0.45 -0.04 1.46 0.88 2bw2A15 LYS 29 HG3 -0.02 -0.00 -0.11 -0.04 1.46 1.29 2bw2A15 LYS 29 HD2 -0.05 0.07 0.04 -0.04 1.69 1.70 2bw2A15 LYS 29 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 2bw2A15 LYS 29 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2bw2A15 LYS 29 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 2bw2A15 HIS 30 H -0.37 0.20 0.13 -0.55 8.41 7.82 2bw2A15 HIS 30 HA -0.23 0.46 1.44 -0.75 4.63 5.54 2bw2A15 HIS 30 HB2 -0.62 0.02 -0.05 -0.04 3.26 2.57 2bw2A15 HIS 30 HB3 -1.06 -0.02 -0.01 -0.04 3.20 2.07 2bw2A15 HIS 30 HD2 -0.11 -0.02 -0.03 -0.04 6.97 6.76 2bw2A15 HIS 30 HE1 -0.03 0.01 0.02 -0.04 7.75 7.70 2bw2A15 GLU 31 H -0.04 0.73 0.35 -0.55 8.60 9.09 2bw2A15 GLU 31 HA -0.05 0.19 0.99 -0.75 4.29 4.66 2bw2A15 GLU 31 HB2 -0.04 0.02 0.03 -0.04 2.09 2.06 2bw2A15 GLU 31 HB3 -0.04 0.01 -0.19 -0.04 1.99 1.73 2bw2A15 GLU 31 HG2 0.05 0.05 0.01 -0.04 2.34 2.42 2bw2A15 GLU 31 HG3 0.05 -0.05 -0.19 -0.04 2.34 2.11 2bw2A15 LYS 32 H -0.10 0.18 0.15 -0.55 8.42 8.09 2bw2A15 LYS 32 HA -0.16 0.53 1.03 -0.75 4.32 4.97 2bw2A15 LYS 32 HB2 -0.18 -0.01 0.12 -0.04 1.87 1.76 2bw2A15 LYS 32 HB3 -0.27 -0.02 -0.17 -0.04 1.79 1.29 2bw2A15 LYS 32 HG2 -0.06 0.00 -0.28 -0.04 1.46 1.08 2bw2A15 LYS 32 HG3 -0.03 -0.01 -0.16 -0.04 1.46 1.22 2bw2A15 LYS 32 HD2 -0.01 0.02 -0.13 -0.04 1.69 1.53 2bw2A15 LYS 32 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 2bw2A15 LYS 32 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.86 2bw2A15 LYS 32 HE3 0.06 0.02 -0.03 -0.04 2.99 2.99 2bw2A15 VAL 33 H -0.24 0.65 0.33 -0.55 8.24 8.42 2bw2A15 VAL 33 HA -0.37 0.23 0.89 -0.75 4.13 4.13 2bw2A15 VAL 33 HB -0.18 -0.06 -0.07 -0.04 2.12 1.77 2bw2A15 VAL 33 HG13 -0.03 -0.10 -0.02 -0.04 0.97 0.78 2bw2A15 VAL 33 HG23 -0.07 0.06 -0.12 -0.04 0.95 0.79 2bw2A15 PHE 34 H -0.18 0.20 0.16 -0.55 8.34 7.97 2bw2A15 PHE 34 HA -0.12 0.20 0.67 -0.75 4.62 4.61 2bw2A15 PHE 34 HB2 -0.11 -0.02 0.06 -0.04 3.15 3.04 2bw2A15 PHE 34 HB3 -0.20 0.11 0.13 -0.04 3.06 3.07 2bw2A15 PHE 34 HD2 -0.06 0.03 -0.05 -0.04 7.28 7.16 2bw2A15 PHE 34 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.31 2bw2A15 PHE 34 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 2bw2A15 SER 35 H 0.00 0.07 -0.15 -0.55 8.46 7.83 2bw2A15 SER 35 HA 0.18 0.17 0.45 -0.75 4.49 4.54 2bw2A15 SER 35 HB2 0.01 0.28 0.06 -0.04 3.95 4.25 2bw2A15 SER 35 HB3 0.05 -0.05 0.10 -0.04 3.93 3.98 2bw2A15 MET 36 H 0.13 0.31 0.07 -0.55 8.47 8.44 2bw2A15 MET 36 HA -0.23 0.09 0.40 -0.75 4.52 4.03 2bw2A15 MET 36 HB2 0.13 0.03 0.11 -0.04 2.15 2.38 2bw2A15 MET 36 HB3 0.03 0.06 0.01 -0.04 2.03 2.09 2bw2A15 MET 36 HG2 -0.19 -0.03 -0.01 -0.04 2.63 2.37 2bw2A15 MET 36 HG3 -0.01 0.07 0.01 -0.04 2.56 2.59 2bw2A15 MET 36 HE3 -1.14 -0.01 -0.02 -0.04 2.10 0.90 2bw2A15 ASP 37 H 0.14 0.08 -0.32 -0.55 8.40 7.75 2bw2A15 ASP 37 HA 0.47 0.12 0.30 -0.75 4.63 4.77 2bw2A15 ASP 37 HB2 0.20 0.02 0.07 -0.04 2.71 2.96 2bw2A15 ASP 37 HB3 0.14 0.01 0.03 -0.04 2.70 2.83 2bw2A15 ASP 38 H 0.07 0.15 -0.41 -0.55 8.40 7.67 2bw2A15 ASP 38 HA 0.06 0.12 0.39 -0.75 4.63 4.44 2bw2A15 ASP 38 HB2 0.05 -0.03 0.10 -0.04 2.71 2.78 2bw2A15 ASP 38 HB3 0.03 0.08 0.14 -0.04 2.70 2.91 2bw2A15 PHE 39 H 0.02 0.27 -0.18 -0.55 8.34 7.91 2bw2A15 PHE 39 HA -0.12 0.05 0.33 -0.75 4.62 4.13 2bw2A15 PHE 39 HB2 -0.33 -0.06 0.07 -0.04 3.15 2.79 2bw2A15 PHE 39 HB3 -0.75 0.23 0.20 -0.04 3.06 2.70 2bw2A15 PHE 39 HD2 -1.12 0.02 -0.14 -0.04 7.28 5.99 2bw2A15 PHE 39 HE2 -0.38 0.02 -0.11 -0.04 7.38 6.88 2bw2A15 PHE 39 HZ -0.39 0.00 -0.11 -0.04 7.32 6.78 2bw2A15 TRP 40 H -0.07 0.53 -0.15 -0.55 7.97 7.74 2bw2A15 TRP 40 HA 0.14 0.05 0.30 -0.75 4.62 4.35 2bw2A15 TRP 40 HB2 0.13 0.08 0.09 -0.04 3.23 3.48 2bw2A15 TRP 40 HB3 0.15 0.02 -0.00 -0.04 3.23 3.36 2bw2A15 TRP 40 HD1 0.12 -0.10 -0.23 -0.04 7.22 6.97 2bw2A15 TRP 40 HE1 0.08 -0.07 -0.12 -0.04 10.20 10.05 2bw2A15 TRP 40 HE3 0.48 0.03 -0.08 -0.04 7.59 7.97 2bw2A15 TRP 40 HZ2 0.02 -0.02 -0.07 -0.04 7.44 7.33 2bw2A15 TRP 40 HZ3 0.35 0.02 -0.10 -0.04 7.13 7.35 2bw2A15 TRP 40 HH2 0.05 -0.02 -0.06 -0.04 7.19 7.12 2bw2A15 ALA 41 H 0.18 0.36 -0.31 -0.55 8.40 8.09 2bw2A15 ALA 41 HA 0.11 0.06 0.42 -0.75 4.34 4.18 2bw2A15 ALA 41 HB3 0.06 0.03 0.10 -0.04 1.41 1.57 2bw2A15 ALA 42 H -0.06 0.33 -0.37 -0.55 8.40 7.75 2bw2A15 ALA 42 HA -0.16 0.02 0.37 -0.75 4.34 3.82 2bw2A15 ALA 42 HB3 -0.29 0.04 0.12 -0.04 1.41 1.25 2bw2A15 TYR 43 H -0.17 0.43 -0.22 -0.55 8.29 7.79 2bw2A15 TYR 43 HA -0.14 0.13 0.77 -0.75 4.56 4.57 2bw2A15 TYR 43 HB2 -1.20 0.07 0.01 -0.04 3.06 1.90 2bw2A15 TYR 43 HB3 -1.93 -0.07 0.10 -0.04 2.98 1.05 2bw2A15 TYR 43 HD2 -2.06 0.10 -0.04 -0.04 7.15 5.11 2bw2A15 TYR 43 HE2 -0.87 -0.02 -0.08 -0.04 6.85 5.83 2bw2A15 ALA 44 H 0.05 0.25 -0.51 -0.55 8.40 7.65 2bw2A15 ALA 44 HA 0.22 0.03 0.35 -0.75 4.34 4.19 2bw2A15 ALA 44 HB3 0.10 -0.00 0.11 -0.04 1.41 1.58 2bw2A15 GLY 45 H 0.15 0.05 -0.59 -0.55 8.43 7.49 2bw2A15 GLY 45 HA2 -0.02 -0.06 0.24 -0.51 4.01 3.66 2bw2A15 GLY 45 HA3 0.04 0.14 0.78 -0.51 4.01 4.46 2bw2A15 TRP 46 H 0.46 0.30 -0.07 -0.55 7.97 8.11 2bw2A15 TRP 46 HA 0.08 0.07 0.76 -0.75 4.62 4.78 2bw2A15 TRP 46 HB2 -0.13 0.13 0.04 -0.04 3.23 3.22 2bw2A15 TRP 46 HB3 0.27 -0.06 -0.03 -0.04 3.23 3.37 2bw2A15 TRP 46 HD1 -0.20 -0.08 0.06 -0.04 7.22 6.95 2bw2A15 TRP 46 HE1 -0.31 0.04 -0.02 -0.04 10.20 9.86 2bw2A15 TRP 46 HE3 0.15 -0.08 -0.54 -0.04 7.59 7.08 2bw2A15 TRP 46 HZ2 -0.05 -0.01 -0.07 -0.04 7.44 7.27 2bw2A15 TRP 46 HZ3 0.07 0.06 -0.10 -0.04 7.13 7.13 2bw2A15 TRP 46 HH2 0.03 -0.01 -0.10 -0.04 7.19 7.07 2bw2A15 THR 47 H 0.37 0.80 0.42 -0.55 8.28 9.32 2bw2A15 THR 47 HA 0.21 0.15 0.75 -0.75 4.39 4.75 2bw2A15 THR 47 HB 0.17 -0.11 0.23 -0.04 4.32 4.56 2bw2A15 THR 47 HG23 0.07 0.01 -0.13 -0.04 1.22 1.14 2bw2A15 LEU 48 H 0.16 0.22 0.12 -0.55 8.37 8.32 2bw2A15 LEU 48 HA -0.61 0.09 0.72 -0.75 4.35 3.79 2bw2A15 LEU 48 HB2 -0.01 0.06 0.05 -0.04 1.64 1.70 2bw2A15 LEU 48 HB3 -0.09 0.00 0.15 -0.04 1.64 1.66 2bw2A15 LEU 48 HG -0.31 -0.03 -0.07 -0.04 1.64 1.18 2bw2A15 LEU 48 HD13 -0.19 -0.01 -0.35 -0.04 0.93 0.34 2bw2A15 LEU 48 HD23 -0.65 0.01 -0.08 -0.04 0.89 0.13 2bw2A15 VAL 49 H -0.19 0.62 0.46 -0.55 8.24 8.57 2bw2A15 VAL 49 HA -0.02 0.13 0.80 -0.75 4.13 4.29 2bw2A15 VAL 49 HB -0.01 0.01 0.08 -0.04 2.12 2.16 2bw2A15 VAL 49 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 2bw2A15 VAL 49 HG23 0.06 0.03 -0.08 -0.04 0.95 0.91 2bw2A15 GLU 50 H -0.13 0.44 0.37 -0.55 8.60 8.72 2bw2A15 GLU 50 HA -0.06 0.14 0.55 -0.75 4.29 4.18 2bw2A15 GLU 50 HB2 0.02 0.02 0.07 -0.04 2.09 2.17 2bw2A15 GLU 50 HB3 0.01 0.12 -0.13 -0.04 1.99 1.95 2bw2A15 GLU 50 HG2 0.03 -0.04 -0.04 -0.04 2.34 2.24 2bw2A15 GLU 50 HG3 0.04 -0.09 -0.20 -0.04 2.34 2.05 2bw2A15 GLN 51 H -0.02 0.30 0.21 -0.55 8.47 8.41 2bw2A15 GLN 51 HA -0.01 0.11 0.75 -0.75 4.36 4.45 2bw2A15 GLN 51 HB2 0.18 0.04 0.09 -0.04 2.15 2.42 2bw2A15 GLN 51 HB3 0.07 0.04 0.04 -0.04 2.02 2.13 2bw2A15 GLN 51 HG2 -0.08 -0.01 -0.05 -0.04 2.40 2.21 2bw2A15 GLN 51 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 2bw2A15 GLN 51 HE21 0.09 -0.02 -0.07 -0.04 6.97 6.92 2bw2A15 GLN 51 HE22 0.11 -0.01 -0.12 -0.04 7.69 7.63 2bw2A15 LYS 52 H 0.08 0.81 0.42 -0.55 8.42 9.18 2bw2A15 LYS 52 HA 0.05 0.14 0.49 -0.75 4.32 4.24 2bw2A15 LYS 52 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 2bw2A15 LYS 52 HB3 0.06 0.08 0.12 -0.04 1.79 2.00 2bw2A15 LYS 52 HG2 0.26 -0.05 -0.20 -0.04 1.46 1.43 2bw2A15 LYS 52 HG3 0.27 -0.00 -0.06 -0.04 1.46 1.62 2bw2A15 LYS 52 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 2bw2A15 LYS 52 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 2bw2A15 LYS 52 HE2 -0.26 -0.01 -0.11 -0.04 2.99 2.57 2bw2A15 LYS 52 HE3 -0.17 0.01 -0.07 -0.04 2.99 2.72 2bw2A15 LYS 53 H 0.03 0.18 0.11 -0.55 8.42 8.19 2bw2A15 LYS 53 HA 0.01 0.04 0.46 -0.75 4.32 4.08 2bw2A15 LYS 53 HB2 0.01 -0.00 0.15 -0.04 1.87 1.98 2bw2A15 LYS 53 HB3 -0.00 0.04 0.22 -0.04 1.79 2.00 2bw2A15 LYS 53 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2bw2A15 LYS 53 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2bw2A15 LYS 53 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 2bw2A15 LYS 53 HD3 -0.02 0.06 -0.22 -0.04 1.68 1.45 2bw2A15 LYS 53 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.90 2bw2A15 LYS 53 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2bw2A15 GLY 54 H -0.02 0.25 0.32 -0.55 8.43 8.44 2bw2A15 GLY 54 HA2 -0.02 0.20 0.90 -0.51 4.01 4.58 2bw2A15 GLY 54 HA3 -0.03 0.16 0.42 -0.51 4.01 4.05 2bw2A15 TYR 55 H 0.10 0.35 -0.17 -0.55 8.29 8.02 2bw2A15 TYR 55 HA 0.01 0.30 1.03 -0.75 4.56 5.15 2bw2A15 TYR 55 HB2 -0.06 0.06 -0.09 -0.04 3.06 2.93 2bw2A15 TYR 55 HB3 -0.04 -0.08 -0.08 -0.04 2.98 2.73 2bw2A15 TYR 55 HD2 0.00 -0.04 -0.14 -0.04 7.15 6.93 2bw2A15 TYR 55 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.64 2bw2A15 VAL 56 H -0.33 0.63 0.28 -0.55 8.24 8.27 2bw2A15 VAL 56 HA -0.22 0.12 1.11 -0.75 4.13 4.39 2bw2A15 VAL 56 HB 0.03 -0.04 0.02 -0.04 2.12 2.10 2bw2A15 VAL 56 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 2bw2A15 VAL 56 HG23 -0.00 -0.03 -0.13 -0.04 0.95 0.74 2bw2A15 LEU 57 H -0.27 0.81 0.39 -0.55 8.37 8.75 2bw2A15 LEU 57 HA -0.20 0.17 1.27 -0.75 4.35 4.84 2bw2A15 LEU 57 HB2 -0.12 0.01 0.01 -0.04 1.64 1.51 2bw2A15 LEU 57 HB3 -0.09 -0.03 0.21 -0.04 1.64 1.69 2bw2A15 LEU 57 HG 0.01 -0.11 -0.08 -0.04 1.64 1.42 2bw2A15 LEU 57 HD13 0.08 0.05 -0.03 -0.04 0.93 0.99 2bw2A15 LEU 57 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 2bw2A15 PHE 58 H 0.06 0.62 0.39 -0.55 8.34 8.86 2bw2A15 PHE 58 HA 0.12 0.31 1.04 -0.75 4.62 5.34 2bw2A15 PHE 58 HB2 -0.33 -0.04 0.03 -0.04 3.15 2.76 2bw2A15 PHE 58 HB3 0.23 0.01 -0.08 -0.04 3.06 3.18 2bw2A15 PHE 58 HD2 -0.04 -0.03 -0.41 -0.04 7.28 6.75 2bw2A15 PHE 58 HE2 0.20 0.04 -0.18 -0.04 7.38 7.39 2bw2A15 PHE 58 HZ 0.64 -0.03 -0.13 -0.04 7.32 7.76 2bw2A15 ARG 59 H 0.45 0.61 0.38 -0.55 8.46 9.35 2bw2A15 ARG 59 HA 0.43 0.22 1.08 -0.75 4.34 5.32 2bw2A15 ARG 59 HB2 0.14 -0.03 -0.03 -0.04 1.90 1.94 2bw2A15 ARG 59 HB3 0.17 0.01 -0.04 -0.04 1.80 1.90 2bw2A15 ARG 59 HG2 0.16 0.10 0.08 -0.04 1.67 1.96 2bw2A15 ARG 59 HG3 0.14 -0.06 -0.02 -0.04 1.67 1.69 2bw2A15 ARG 59 HD2 0.08 0.03 -0.05 -0.04 3.22 3.23 2bw2A15 ARG 59 HD3 0.08 -0.02 -0.08 -0.04 3.22 3.16 2bw2A15 LYS 60 H 0.13 0.88 0.35 -0.55 8.42 9.23 2bw2A15 LYS 60 HA -0.24 0.16 0.90 -0.75 4.32 4.39 2bw2A15 LYS 60 HB2 -1.96 0.01 -0.03 -0.04 1.87 -0.15 2bw2A15 LYS 60 HB3 -1.08 0.03 0.16 -0.04 1.79 0.85 2bw2A15 LYS 60 HG2 -1.01 -0.03 -0.09 -0.04 1.46 0.29 2bw2A15 LYS 60 HG3 -0.54 -0.02 -0.31 -0.04 1.46 0.55 2bw2A15 LYS 60 HD2 -0.50 -0.02 -0.09 -0.04 1.69 1.04 2bw2A15 LYS 60 HD3 -0.53 0.10 0.04 -0.04 1.68 1.25 2bw2A15 LYS 60 HE2 -1.91 -0.02 -0.19 -0.04 2.99 0.83 2bw2A15 LYS 60 HE3 -1.53 -0.04 -0.10 -0.04 2.99 1.28 2bw2A15 GLN 61 H -0.15 0.27 0.15 -0.55 8.47 8.20 2bw2A15 GLN 61 HA -0.19 0.16 1.26 -0.75 4.36 4.84 2bw2A15 GLN 61 HB2 -0.05 0.26 0.14 -0.04 2.15 2.46 2bw2A15 GLN 61 HB3 -0.03 -0.16 0.00 -0.04 2.02 1.79 2bw2A15 GLN 61 HG2 -0.04 -0.05 0.10 -0.04 2.40 2.37 2bw2A15 GLN 61 HG3 -0.03 0.02 -0.03 -0.04 2.39 2.31 2bw2A15 GLN 61 HE21 0.03 -0.05 -0.08 -0.04 6.97 6.83 2bw2A15 GLN 61 HE22 0.04 0.03 -0.04 -0.04 7.69 7.67 2bw2A15 MET 62 H -0.22 0.47 0.23 -0.55 8.47 8.40 2bw2A15 MET 62 HA -0.14 0.19 0.84 -0.75 4.52 4.66 2bw2A15 MET 62 HB2 -0.31 -0.02 -0.07 -0.04 2.15 1.71 2bw2A15 MET 62 HB3 -0.17 0.00 -0.08 -0.04 2.03 1.75 2bw2A15 MET 62 HG2 -0.22 0.06 -0.18 -0.04 2.63 2.25 2bw2A15 MET 62 HG3 -0.30 -0.08 -0.60 -0.04 2.56 1.54 2bw2A15 MET 62 HE3 -0.42 0.01 -0.12 -0.04 2.10 1.54 2bw2A15 ASP 63 H -0.08 0.19 0.09 -0.55 8.40 8.05 2bw2A15 ASP 63 HA -0.04 0.14 0.78 -0.75 4.63 4.76 2bw2A15 ASP 63 HB2 -0.03 0.06 0.07 -0.04 2.71 2.77 2bw2A15 ASP 63 HB3 -0.04 0.01 0.23 -0.04 2.70 2.86 2bw2A15 ASP 64 H -0.04 0.52 0.27 -0.55 8.40 8.61 2bw2A15 ASP 64 HA -0.02 -0.03 0.21 -0.75 4.63 4.03 2bw2A15 ASP 64 HB2 -0.02 0.27 0.31 -0.04 2.71 3.23 2bw2A15 ASP 64 HB3 0.02 0.05 -0.07 -0.04 2.70 2.66 2bw2A15 ILE 65 H -0.02 0.15 0.16 -0.55 8.25 7.99 2bw2A15 ILE 65 HA -0.07 -0.10 0.95 -0.75 4.18 4.20 2bw2A15 ILE 65 HB -0.16 -0.07 0.16 -0.04 1.89 1.78 2bw2A15 ILE 65 HG12 -0.05 -0.10 0.07 -0.04 1.49 1.36 2bw2A15 ILE 65 HG13 -0.07 0.19 -0.20 -0.04 1.21 1.10 2bw2A15 ILE 65 HG23 -0.30 0.00 -0.10 -0.04 0.93 0.49 2bw2A15 ILE 65 HD13 -0.09 -0.00 -0.20 -0.04 0.88 0.55 2bw2A15 SER 66 H -0.19 0.01 0.21 -0.55 8.46 7.95 2bw2A15 SER 66 HA -0.73 0.29 0.45 -0.75 4.49 3.74 2bw2A15 SER 66 HB2 -0.57 0.10 0.17 -0.04 3.95 3.61 2bw2A15 SER 66 HB3 -0.83 0.12 0.16 -0.04 3.93 3.34 2bw2A15 PRO 67 HA -0.04 0.15 0.49 -0.51 4.44 4.53 2bw2A15 PRO 67 HB2 -0.04 0.06 -0.01 -0.04 2.28 2.25 2bw2A15 PRO 67 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2bw2A15 PRO 67 HG2 -0.05 0.07 0.09 -0.04 2.03 2.10 2bw2A15 PRO 67 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2bw2A15 PRO 67 HD2 -0.33 0.08 0.24 -0.04 3.68 3.63 2bw2A15 PRO 67 HD3 -0.10 0.22 0.19 -0.04 3.65 3.92 2bw2A15 LEU 68 H -0.14 0.07 -0.33 -0.55 8.37 7.42 2bw2A15 LEU 68 HA -0.01 0.18 0.34 -0.75 4.35 4.11 2bw2A15 LEU 68 HB2 -0.09 0.00 0.08 -0.04 1.64 1.59 2bw2A15 LEU 68 HB3 -0.04 0.00 -0.02 -0.04 1.64 1.54 2bw2A15 LEU 68 HG -0.01 0.06 -0.01 -0.04 1.64 1.64 2bw2A15 LEU 68 HD13 0.12 0.00 0.02 -0.04 0.93 1.03 2bw2A15 LEU 68 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2bw2A15 SER 69 H -0.09 0.12 -0.24 -0.55 8.46 7.70 2bw2A15 SER 69 HA 0.02 -0.05 0.46 -0.75 4.49 4.17 2bw2A15 SER 69 HB2 -0.08 0.15 -0.04 -0.04 3.95 3.95 2bw2A15 SER 69 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96 2bw2A15 LYS 70 H -0.04 0.17 -0.57 -0.55 8.42 7.43 2bw2A15 LYS 70 HA -0.06 0.14 0.49 -0.75 4.32 4.14 2bw2A15 LYS 70 HB2 -0.01 0.18 0.10 -0.04 1.87 2.09 2bw2A15 LYS 70 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 2bw2A15 LYS 70 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.28 2bw2A15 LYS 70 HG3 -0.05 0.11 -0.01 -0.04 1.46 1.46 2bw2A15 LYS 70 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2bw2A15 LYS 70 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2bw2A15 LYS 70 HE2 -0.03 -0.14 -0.08 -0.04 2.99 2.70 2bw2A15 LYS 70 HE3 -0.02 0.12 -0.42 -0.04 2.99 2.63 2bw2A15 VAL 71 H 0.01 0.07 -0.36 -0.55 8.24 7.41 2bw2A15 VAL 71 HA 0.05 0.18 0.81 -0.75 4.13 4.41 2bw2A15 VAL 71 HB 0.04 -0.01 0.08 -0.04 2.12 2.20 2bw2A15 VAL 71 HG13 0.02 0.07 -0.01 -0.04 0.97 1.01 2bw2A15 VAL 71 HG23 0.06 0.01 0.00 -0.04 0.95 0.97 2bw2A15 ASN 72 H 0.05 0.28 -0.08 -0.55 8.53 8.24 2bw2A15 ASN 72 HA 0.10 0.24 0.93 -0.75 4.76 5.28 2bw2A15 ASN 72 HB2 0.05 -0.02 0.00 -0.04 2.88 2.86 2bw2A15 ASN 72 HB3 0.09 -0.18 0.24 -0.04 2.79 2.90 2bw2A15 ASN 72 HD21 -0.13 0.13 0.09 -0.04 7.03 7.09 2bw2A15 ASN 72 HD22 -0.82 -0.06 0.02 -0.04 7.74 6.84 2bw2A15 GLY 73 H 0.11 0.01 0.20 -0.55 8.43 8.21 2bw2A15 GLY 73 HA2 0.03 0.14 0.47 -0.51 4.01 4.14 2bw2A15 GLY 73 HA3 0.07 -0.18 0.33 -0.51 4.01 3.72 2bw2A15 TYR 74 H 0.26 0.08 0.06 -0.55 8.29 8.14 2bw2A15 TYR 74 HA 0.05 0.38 0.81 -0.75 4.56 5.05 2bw2A15 TYR 74 HB2 0.05 -0.09 0.12 -0.04 3.06 3.10 2bw2A15 TYR 74 HB3 0.07 0.11 -0.13 -0.04 2.98 2.98 2bw2A15 TYR 74 HD2 -0.00 -0.01 -0.46 -0.04 7.15 6.64 2bw2A15 TYR 74 HE2 -0.01 0.11 -0.10 -0.04 6.85 6.82 2bw2A15 ILE 75 H 0.05 0.21 0.28 -0.55 8.25 8.25 2bw2A15 ILE 75 HA 0.22 0.09 0.96 -0.75 4.18 4.69 2bw2A15 ILE 75 HB 0.03 -0.03 0.23 -0.04 1.89 2.07 2bw2A15 ILE 75 HG12 0.19 0.05 -0.05 -0.04 1.49 1.64 2bw2A15 ILE 75 HG13 0.16 -0.05 -0.18 -0.04 1.21 1.10 2bw2A15 ILE 75 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 2bw2A15 ILE 75 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 2bw2A15 GLY 76 H 0.32 0.62 0.35 -0.55 8.43 9.17 2bw2A15 GLY 76 HA2 0.15 -0.04 0.21 -0.51 4.01 3.82 2bw2A15 GLY 76 HA3 0.06 0.34 1.06 -0.51 4.01 4.96 2bw2A15 VAL 77 H 0.01 0.68 0.16 -0.55 8.24 8.55 2bw2A15 VAL 77 HA 0.12 0.77 1.32 -0.75 4.13 5.59 2bw2A15 VAL 77 HB 0.00 -0.06 -0.09 -0.04 2.12 1.93 2bw2A15 VAL 77 HG13 0.03 -0.01 -0.35 -0.04 0.97 0.59 2bw2A15 VAL 77 HG23 0.05 -0.01 -0.29 -0.04 0.95 0.66 2bw2A15 SER 78 H 0.08 0.22 0.26 -0.55 8.46 8.47 2bw2A15 SER 78 HA -0.03 0.35 0.91 -0.75 4.49 4.97 2bw2A15 SER 78 HB2 0.06 -0.11 0.07 -0.04 3.95 3.93 2bw2A15 SER 78 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 2bw2A15 ASP 79 H -0.00 0.24 0.15 -0.55 8.40 8.24 2bw2A15 ASP 79 HA -0.01 0.10 0.26 -0.75 4.63 4.23 2bw2A15 ASP 79 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 2bw2A15 ASP 79 HB3 0.01 0.00 0.10 -0.04 2.70 2.76 2bw2A15 ASN 80 H 0.03 0.07 -0.30 -0.55 8.53 7.78 2bw2A15 ASN 80 HA 0.03 0.15 0.60 -0.75 4.76 4.79 2bw2A15 ASN 80 HB2 0.04 -0.04 0.03 -0.04 2.88 2.87 2bw2A15 ASN 80 HB3 0.04 0.06 0.15 -0.04 2.79 3.00 2bw2A15 ASN 80 HD21 0.03 -0.05 0.01 -0.04 7.03 6.97 2bw2A15 ASN 80 HD22 0.02 0.04 -0.01 -0.04 7.74 7.74 2bw2A15 GLY 81 H 0.03 0.39 -0.60 -0.55 8.43 7.71 2bw2A15 GLY 81 HA2 0.07 0.16 0.40 -0.51 4.01 4.12 2bw2A15 GLY 81 HA3 0.04 0.06 0.18 -0.51 4.01 3.77 2bw2A15 VAL 82 H 0.07 0.12 -0.14 -0.55 8.24 7.75 2bw2A15 VAL 82 HA 0.13 0.31 0.66 -0.75 4.13 4.47 2bw2A15 VAL 82 HB 0.15 -0.14 0.24 -0.04 2.12 2.32 2bw2A15 VAL 82 HG13 0.15 0.02 -0.03 -0.04 0.97 1.08 2bw2A15 VAL 82 HG23 0.08 -0.01 -0.09 -0.04 0.95 0.89 2bw2A15 ILE 83 H 0.19 0.80 0.39 -0.55 8.25 9.08 2bw2A15 ILE 83 HA 0.15 0.09 0.26 -0.75 4.18 3.92 2bw2A15 ILE 83 HB 0.32 -0.32 0.22 -0.04 1.89 2.07 2bw2A15 ILE 83 HG12 0.19 0.29 -0.11 -0.04 1.49 1.81 2bw2A15 ILE 83 HG13 0.09 -0.05 -0.12 -0.04 1.21 1.10 2bw2A15 ILE 83 HG23 0.06 -0.00 0.04 -0.04 0.93 0.99 2bw2A15 ILE 83 HD13 0.05 -0.03 -0.25 -0.04 0.88 0.61 2bw2A15 SER 84 H 0.26 0.68 -0.06 -0.55 8.46 8.80 2bw2A15 SER 84 HA 0.15 -0.01 0.59 -0.75 4.49 4.46 2bw2A15 SER 84 HB2 0.15 0.08 0.09 -0.04 3.95 4.23 2bw2A15 SER 84 HB3 -0.19 0.30 0.24 -0.04 3.93 4.24 2bw2A15 THR 85 H 0.07 0.08 0.22 -0.55 8.28 8.10 2bw2A15 THR 85 HA 0.28 0.11 1.33 -0.75 4.39 5.37 2bw2A15 THR 85 HB 0.19 0.05 0.13 -0.04 4.32 4.65 2bw2A15 THR 85 HG23 0.39 -0.02 0.03 -0.04 1.22 1.58 2bw2A15 PHE 86 H 0.34 0.71 0.36 -0.55 8.34 9.19 2bw2A15 PHE 86 HA 0.07 0.22 1.03 -0.75 4.62 5.19 2bw2A15 PHE 86 HB2 0.08 0.08 -0.22 -0.04 3.15 3.05 2bw2A15 PHE 86 HB3 0.05 0.04 -0.20 -0.04 3.06 2.90 2bw2A15 PHE 86 HD2 0.06 -0.02 -0.47 -0.04 7.28 6.82 2bw2A15 PHE 86 HE2 0.04 0.14 -0.15 -0.04 7.38 7.37 2bw2A15 PHE 86 HZ 0.03 -0.07 -0.13 -0.04 7.32 7.11 2bw2A15 HIS 87 H 0.28 0.36 0.13 -0.55 8.41 8.63 2bw2A15 HIS 87 HA 0.01 0.06 0.99 -0.75 4.63 4.93 2bw2A15 HIS 87 HB2 0.01 -0.03 0.08 -0.04 3.26 3.28 2bw2A15 HIS 87 HB3 0.02 -0.03 0.24 -0.04 3.20 3.39 2bw2A15 HIS 87 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.87 2bw2A15 HIS 87 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.64 2bw2A15 GLY 88 H -0.43 0.13 0.02 -0.55 8.43 7.60 2bw2A15 GLY 88 HA2 -0.41 0.09 0.51 -0.51 4.01 3.70 2bw2A15 GLY 88 HA3 -1.05 0.04 0.23 -0.51 4.01 2.72 2bw2A15 ARG 89 H -0.20 0.02 0.07 -0.55 8.46 7.81 2bw2A15 ARG 89 HA 0.07 0.27 0.29 -0.75 4.34 4.21 2bw2A15 ARG 89 HB2 -0.05 -0.10 0.07 -0.04 1.90 1.78 2bw2A15 ARG 89 HB3 -0.03 0.06 -0.11 -0.04 1.80 1.68 2bw2A15 ARG 89 HG2 0.02 -0.05 0.07 -0.04 1.67 1.67 2bw2A15 ARG 89 HG3 0.00 -0.08 0.03 -0.04 1.67 1.58 2bw2A15 ARG 89 HD2 0.09 0.42 0.15 -0.04 3.22 3.83 2bw2A15 ARG 89 HD3 0.06 -0.07 0.08 -0.04 3.22 3.25 2bw2A15 PRO 90 HA -0.83 0.03 0.33 -0.51 4.44 3.46 2bw2A15 PRO 90 HB2 -0.31 0.05 0.10 -0.04 2.28 2.08 2bw2A15 PRO 90 HB3 -0.67 -0.08 -0.09 -0.04 2.02 1.14 2bw2A15 PRO 90 HG2 -0.07 0.23 -0.06 -0.04 2.03 2.09 2bw2A15 PRO 90 HG3 -0.02 -0.05 -0.10 -0.04 2.03 1.83 2bw2A15 PRO 90 HD2 -0.04 0.25 0.04 -0.04 3.68 3.88 2bw2A15 PRO 90 HD3 0.10 0.17 -0.24 -0.04 3.65 3.64 2bw2A15 GLU 91 H -0.26 0.41 0.26 -0.55 8.60 8.47 2bw2A15 GLU 91 HA -0.12 0.18 0.67 -0.75 4.29 4.27 2bw2A15 GLU 91 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.04 2bw2A15 GLU 91 HB3 -0.07 0.10 -0.26 -0.04 1.99 1.72 2bw2A15 GLU 91 HG2 -0.05 0.38 -0.07 -0.04 2.34 2.56 2bw2A15 GLU 91 HG3 -0.01 -0.29 -0.16 -0.04 2.34 1.84 2bw2A15 PRO 92 HA 0.09 0.15 0.42 -0.51 4.44 4.59 2bw2A15 PRO 92 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2bw2A15 PRO 92 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 2bw2A15 PRO 92 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2bw2A15 PRO 92 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2bw2A15 PRO 92 HD2 -0.02 0.09 0.22 -0.04 3.68 3.94 2bw2A15 PRO 92 HD3 -0.02 0.15 0.17 -0.04 3.65 3.91 2bw2A15 ALA 93 H 0.02 0.03 -0.37 -0.55 8.40 7.52 2bw2A15 ALA 93 HA 0.03 0.14 0.64 -0.75 4.34 4.40 2bw2A15 ALA 93 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 2bw2A15 SER 94 H 0.07 0.31 -0.41 -0.55 8.46 7.88 2bw2A15 SER 94 HA 0.11 0.13 0.84 -0.75 4.49 4.81 2bw2A15 SER 94 HB2 0.13 0.02 0.09 -0.04 3.95 4.16 2bw2A15 SER 94 HB3 0.21 -0.01 0.07 -0.04 3.93 4.16 2bw2A15 GLU 95 H 0.16 0.10 0.15 -0.55 8.60 8.47 2bw2A15 GLU 95 HA 0.07 0.26 0.77 -0.75 4.29 4.63 2bw2A15 GLU 95 HB2 0.03 -0.11 0.13 -0.04 2.09 2.10 2bw2A15 GLU 95 HB3 -0.01 0.09 -0.05 -0.04 1.99 1.97 2bw2A15 GLU 95 HG2 0.02 0.08 -0.07 -0.04 2.34 2.33 2bw2A15 GLU 95 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 2bw2A15 PRO 96 HA -1.21 0.15 0.75 -0.51 4.44 3.62 2bw2A15 PRO 96 HB2 -0.31 0.04 -0.02 -0.04 2.28 1.95 2bw2A15 PRO 96 HB3 -0.65 0.02 0.06 -0.04 2.02 1.41 2bw2A15 PRO 96 HG2 -0.08 -0.01 0.08 -0.04 2.03 1.98 2bw2A15 PRO 96 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2bw2A15 PRO 96 HD2 -0.03 0.04 0.23 -0.04 3.68 3.89 2bw2A15 PRO 96 HD3 0.09 0.38 0.24 -0.04 3.65 4.33 2bw2A15 ILE 97 H -0.40 0.70 0.35 -0.55 8.25 8.35 2bw2A15 ILE 97 HA -0.11 0.06 0.37 -0.75 4.18 3.75 2bw2A15 ILE 97 HB -0.09 0.02 0.02 -0.04 1.89 1.79 2bw2A15 ILE 97 HG12 -0.03 -0.03 -0.14 -0.04 1.49 1.24 2bw2A15 ILE 97 HG13 -0.08 0.19 -0.10 -0.04 1.21 1.17 2bw2A15 ILE 97 HG23 -0.05 -0.03 -0.22 -0.04 0.93 0.58 2bw2A15 ILE 97 HD13 0.05 -0.06 -0.36 -0.04 0.88 0.48 2bw2A15 GLN 98 H -0.24 0.28 0.09 -0.55 8.47 8.05 2bw2A15 GLN 98 HA -0.15 0.14 0.34 -0.75 4.36 3.93 2bw2A15 GLN 98 HB2 -0.26 0.01 0.14 -0.04 2.15 2.00 2bw2A15 GLN 98 HB3 -0.19 0.18 -0.29 -0.04 2.02 1.67 2bw2A15 GLN 98 HG2 -0.76 -0.04 -0.31 -0.04 2.40 1.24 2bw2A15 GLN 98 HG3 -0.86 0.04 -0.03 -0.04 2.39 1.50 2bw2A15 GLN 98 HE21 -0.14 0.07 -0.51 -0.04 6.97 6.35 2bw2A15 GLN 98 HE22 -0.03 -0.03 0.03 -0.04 7.69 7.62 2bw2A15 SER 99 H -0.22 0.28 0.07 -0.55 8.46 8.04 2bw2A15 SER 99 HA -0.10 0.05 0.47 -0.75 4.49 4.16 2bw2A15 SER 99 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.85 2bw2A15 SER 99 HB3 -0.05 0.09 -0.05 -0.04 3.93 3.87 2bw2A15 PHE 100 H 0.12 0.14 -0.12 -0.55 8.34 7.93 2bw2A15 PHE 100 HA 0.11 0.18 0.85 -0.75 4.62 5.01 2bw2A15 PHE 100 HB2 0.22 0.04 0.18 -0.04 3.15 3.55 2bw2A15 PHE 100 HB3 0.44 0.01 0.01 -0.04 3.06 3.48 2bw2A15 PHE 100 HD2 0.17 0.16 0.06 -0.04 7.28 7.63 2bw2A15 PHE 100 HE2 0.25 0.07 -0.02 -0.04 7.38 7.64 2bw2A15 PHE 100 HZ 0.19 0.11 -0.27 -0.04 7.32 7.31 2bw2A15 PHE 101 H 0.44 0.06 0.16 -0.55 8.34 8.45 2bw2A15 PHE 101 HA 0.10 0.24 0.83 -0.75 4.62 5.03 2bw2A15 PHE 101 HB2 0.10 -0.07 -0.04 -0.04 3.15 3.10 2bw2A15 PHE 101 HB3 0.08 0.08 -0.07 -0.04 3.06 3.10 2bw2A15 PHE 101 HD2 0.11 -0.07 -0.19 -0.04 7.28 7.09 2bw2A15 PHE 101 HE2 0.05 0.01 -0.02 -0.04 7.38 7.38 2bw2A15 PHE 101 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2bw2A15 GLN 102 H 0.19 0.26 0.13 -0.55 8.47 8.51 2bw2A15 GLN 102 HA 0.14 0.29 0.51 -0.75 4.36 4.54 2bw2A15 GLN 102 HB2 0.07 -0.07 0.08 -0.04 2.15 2.19 2bw2A15 GLN 102 HB3 0.07 0.15 0.01 -0.04 2.02 2.21 2bw2A15 GLN 102 HG2 0.08 0.04 -0.13 -0.04 2.40 2.35 2bw2A15 GLN 102 HG3 0.08 -0.04 -0.19 -0.04 2.39 2.20 2bw2A15 GLN 102 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.89 2bw2A15 GLN 102 HE22 0.03 -0.01 -0.12 -0.04 7.69 7.56 2bw2A15 ILE 103 H 0.11 0.28 0.30 -0.55 8.25 8.39 2bw2A15 ILE 103 HA 0.13 0.21 0.88 -0.75 4.18 4.65 2bw2A15 ILE 103 HB 0.14 0.23 -0.44 -0.04 1.89 1.78 2bw2A15 ILE 103 HG12 0.07 0.09 -0.04 -0.04 1.49 1.57 2bw2A15 ILE 103 HG13 0.05 -0.09 -0.53 -0.04 1.21 0.59 2bw2A15 ILE 103 HG23 0.13 0.02 -0.29 -0.04 0.93 0.75 2bw2A15 ILE 103 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.68 2bw2A15 ASP 104 H 0.11 0.65 0.23 -0.55 8.40 8.84 2bw2A15 ASP 104 HA 0.05 0.16 0.81 -0.75 4.63 4.90 2bw2A15 ASP 104 HB2 0.09 0.09 0.24 -0.04 2.71 3.10 2bw2A15 ASP 104 HB3 0.06 -0.12 0.06 -0.04 2.70 2.65 2bw2A15 LEU 105 H 0.02 0.40 0.18 -0.55 8.37 8.44 2bw2A15 LEU 105 HA -0.04 0.06 0.52 -0.75 4.35 4.14 2bw2A15 LEU 105 HB2 -0.01 0.10 0.15 -0.04 1.64 1.84 2bw2A15 LEU 105 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 2bw2A15 LEU 105 HG 0.00 0.12 0.02 -0.04 1.64 1.74 2bw2A15 LEU 105 HD13 -0.02 0.00 -0.18 -0.04 0.93 0.69 2bw2A15 LEU 105 HD23 -0.04 -0.03 -0.15 -0.04 0.89 0.63 2bw2A15 GLU 106 H 0.02 0.07 -0.10 -0.55 8.60 8.04 2bw2A15 GLU 106 HA 0.01 0.11 0.39 -0.75 4.29 4.04 2bw2A15 GLU 106 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 2bw2A15 GLU 106 HB3 0.01 -0.01 0.09 -0.04 1.99 2.05 2bw2A15 GLU 106 HG2 0.03 -0.13 0.05 -0.04 2.34 2.25 2bw2A15 GLU 106 HG3 0.04 0.08 -0.14 -0.04 2.34 2.27 2bw2A15 ARG 107 H 0.06 0.13 -0.66 -0.55 8.46 7.44 2bw2A15 ARG 107 HA 0.07 0.17 0.72 -0.75 4.34 4.55 2bw2A15 ARG 107 HB2 0.08 -0.01 0.09 -0.04 1.90 2.03 2bw2A15 ARG 107 HB3 0.09 -0.12 0.08 -0.04 1.80 1.81 2bw2A15 ARG 107 HG2 0.29 0.19 0.03 -0.04 1.67 2.14 2bw2A15 ARG 107 HG3 0.27 -0.05 -0.16 -0.04 1.67 1.69 2bw2A15 ARG 107 HD2 0.10 -0.05 0.10 -0.04 3.22 3.32 2bw2A15 ARG 107 HD3 0.07 -0.04 0.10 -0.04 3.22 3.31 2bw2A15 LEU 108 H 0.03 0.11 -0.23 -0.55 8.37 7.74 2bw2A15 LEU 108 HA -0.12 -0.02 0.48 -0.75 4.35 3.93 2bw2A15 LEU 108 HB2 -0.11 0.32 0.16 -0.04 1.64 1.97 2bw2A15 LEU 108 HB3 -0.15 -0.24 -0.11 -0.04 1.64 1.10 2bw2A15 LEU 108 HG -0.27 -0.08 -0.06 -0.04 1.64 1.18 2bw2A15 LEU 108 HD13 -1.00 -0.02 -0.02 -0.04 0.93 -0.15 2bw2A15 LEU 108 HD23 -0.28 0.01 -0.07 -0.04 0.89 0.51 2bw2A15 GLU 109 H -0.03 0.01 0.11 -0.55 8.60 8.14 2bw2A15 GLU 109 HA 0.07 0.19 0.37 -0.75 4.29 4.16 2bw2A15 GLU 109 HB2 0.03 -0.39 0.20 -0.04 2.09 1.89 2bw2A15 GLU 109 HB3 0.06 0.07 0.09 -0.04 1.99 2.16 2bw2A15 GLU 109 HG2 0.10 -0.04 0.14 -0.04 2.34 2.50 2bw2A15 GLU 109 HG3 0.09 0.00 0.07 -0.04 2.34 2.47 2bw2A15 SER 110 H 0.01 -0.17 -0.06 -0.55 8.46 7.69 2bw2A15 SER 110 HA -0.03 0.24 0.26 -0.75 4.49 4.20 2bw2A15 SER 110 HB2 0.04 0.31 0.05 -0.04 3.95 4.31 2bw2A15 SER 110 HB3 0.13 -0.19 0.10 -0.04 3.93 3.94 2bw2A15 HIS 111 H 0.18 0.22 0.14 -0.55 8.41 8.41 2bw2A15 HIS 111 HA -0.03 0.15 0.26 -0.75 4.63 4.25 2bw2A15 HIS 111 HB2 -0.03 0.00 0.10 -0.04 3.26 3.30 2bw2A15 HIS 111 HB3 -0.03 0.07 0.07 -0.04 3.20 3.26 2bw2A15 HIS 111 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.92 2bw2A15 HIS 111 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.72 2bw2A15 MET 112 H 0.02 -0.06 -0.23 -0.55 8.47 7.65 2bw2A15 MET 112 HA -0.05 0.14 0.48 -0.75 4.52 4.34 2bw2A15 MET 112 HB2 -0.10 -0.17 0.10 -0.04 2.15 1.94 2bw2A15 MET 112 HB3 -0.18 0.11 -0.05 -0.04 2.03 1.87 2bw2A15 MET 112 HG2 -0.04 -0.03 0.04 -0.04 2.63 2.56 2bw2A15 MET 112 HG3 -0.06 0.04 0.04 -0.04 2.56 2.55 2bw2A15 MET 112 HE3 -0.20 0.01 -0.03 -0.04 2.10 1.84 2bw2A15 GLN 113 H -0.10 0.19 -0.17 -0.55 8.47 7.84 2bw2A15 GLN 113 HA -0.10 0.09 0.39 -0.75 4.36 3.98 2bw2A15 GLN 113 HB2 -0.07 0.02 -0.00 -0.04 2.15 2.06 2bw2A15 GLN 113 HB3 -0.11 -0.00 0.08 -0.04 2.02 1.94 2bw2A15 GLN 113 HG2 -0.08 0.02 -0.00 -0.04 2.40 2.30 2bw2A15 GLN 113 HG3 -0.08 -0.02 0.08 -0.04 2.39 2.33 2bw2A15 GLN 113 HE21 -0.04 0.51 -0.08 -0.04 6.97 7.32 2bw2A15 GLN 113 HE22 -0.03 -0.08 -0.19 -0.04 7.69 7.35 2bw2A15 LYS 114 H -0.08 0.20 -0.34 -0.55 8.42 7.65 2bw2A15 LYS 114 HA -0.06 0.07 0.30 -0.75 4.32 3.87 2bw2A15 LYS 114 HB2 -0.08 0.10 0.10 -0.04 1.87 1.94 2bw2A15 LYS 114 HB3 -0.09 0.02 0.03 -0.04 1.79 1.71 2bw2A15 LYS 114 HG2 -0.14 0.22 0.02 -0.04 1.46 1.51 2bw2A15 LYS 114 HG3 -0.30 -0.04 -0.09 -0.04 1.46 0.99 2bw2A15 LYS 114 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 2bw2A15 LYS 114 HD3 -0.08 -0.03 -0.10 -0.04 1.68 1.43 2bw2A15 LYS 114 HE2 -0.11 0.05 -0.05 -0.04 2.99 2.83 2bw2A15 LYS 114 HE3 -0.14 -0.02 -0.05 -0.04 2.99 2.74 2bw2A15 ASN 115 H -0.04 0.42 -0.25 -0.55 8.53 8.11 2bw2A15 ASN 115 HA -0.03 0.10 0.48 -0.75 4.76 4.56 2bw2A15 ASN 115 HB2 -0.04 0.01 0.06 -0.04 2.88 2.87 2bw2A15 ASN 115 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 2bw2A15 ASN 115 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 2bw2A15 ASN 115 HD22 -0.08 -0.06 0.05 -0.04 7.74 7.60 2bw2A15 LEU 116 H -0.05 0.34 -0.20 -0.55 8.37 7.91 2bw2A15 LEU 116 HA -0.03 0.10 0.43 -0.75 4.35 4.10 2bw2A15 LEU 116 HB2 -0.05 0.16 0.09 -0.04 1.64 1.80 2bw2A15 LEU 116 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.52 2bw2A15 LEU 116 HG -0.08 0.20 0.08 -0.04 1.64 1.81 2bw2A15 LEU 116 HD13 -0.10 -0.05 -0.12 -0.04 0.93 0.63 2bw2A15 LEU 116 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 2bw2A15 LEU 117 H -0.04 0.30 -0.25 -0.55 8.37 7.83 2bw2A15 LEU 117 HA -0.05 0.27 0.58 -0.75 4.35 4.40 2bw2A15 LEU 117 HB2 -0.04 0.17 0.15 -0.04 1.64 1.88 2bw2A15 LEU 117 HB3 -0.04 -0.06 0.04 -0.04 1.64 1.54 2bw2A15 LEU 117 HG -0.05 0.28 -0.10 -0.04 1.64 1.73 2bw2A15 LEU 117 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.75 2bw2A15 LEU 117 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 2bw2A15 LYS 118 H -0.03 0.34 -0.20 -0.55 8.42 7.98 2bw2A15 LYS 118 HA 0.00 0.19 1.06 -0.75 4.32 4.81 2bw2A15 LYS 118 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 2bw2A15 LYS 118 HB3 -0.00 -0.08 0.04 -0.04 1.79 1.70 2bw2A15 LYS 118 HG2 -0.00 -0.14 0.03 -0.04 1.46 1.31 2bw2A15 LYS 118 HG3 -0.02 0.19 0.15 -0.04 1.46 1.75 2bw2A15 LYS 118 HD2 -0.03 0.45 -0.23 -0.04 1.69 1.84 2bw2A15 LYS 118 HD3 -0.00 -0.13 -0.04 -0.04 1.68 1.47 2bw2A15 LYS 118 HE2 -0.01 -0.14 0.01 -0.04 2.99 2.81 2bw2A15 LYS 118 HE3 -0.03 -0.11 0.09 -0.04 2.99 2.90 2bw2A15 GLY 119 H -0.02 0.06 -0.37 -0.55 8.43 7.55 2bw2A15 GLY 119 HA2 0.14 0.07 0.44 -0.51 4.01 4.15 2bw2A15 GLY 119 HA3 0.01 0.31 0.44 -0.51 4.01 4.26 2bw2A15 ILE 120 H -0.17 0.02 0.28 -0.55 8.25 7.83 2bw2A15 ILE 120 HA -0.20 0.23 0.94 -0.75 4.18 4.40 2bw2A15 ILE 120 HB -0.10 -0.01 0.23 -0.04 1.89 1.98 2bw2A15 ILE 120 HG12 -0.06 0.03 0.11 -0.04 1.49 1.53 2bw2A15 ILE 120 HG13 -0.06 -0.06 0.04 -0.04 1.21 1.09 2bw2A15 ILE 120 HG23 -0.04 -0.05 0.12 -0.04 0.93 0.92 2bw2A15 ILE 120 HD13 -0.07 0.04 -0.27 -0.04 0.88 0.53 2bw2A15 PRO 121 HA -0.58 0.14 0.45 -0.51 4.44 3.93 2bw2A15 PRO 121 HB2 0.03 -0.01 0.12 -0.04 2.28 2.38 2bw2A15 PRO 121 HB3 -0.09 0.03 0.04 -0.04 2.02 1.97 2bw2A15 PRO 121 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 2bw2A15 PRO 121 HG3 -0.05 0.01 0.06 -0.04 2.03 2.00 2bw2A15 PRO 121 HD2 -0.07 0.03 0.23 -0.04 3.68 3.82 2bw2A15 PRO 121 HD3 -0.16 0.26 0.25 -0.04 3.65 3.96 2bw2A15 PHE 122 H -0.02 0.13 -0.39 -0.55 8.34 7.50 2bw2A15 PHE 122 HA 0.01 0.19 0.58 -0.75 4.62 4.64 2bw2A15 PHE 122 HB2 -0.01 0.17 -0.20 -0.04 3.15 3.06 2bw2A15 PHE 122 HB3 -0.03 -0.09 -0.05 -0.04 3.06 2.85 2bw2A15 PHE 122 HD2 0.00 0.05 -0.08 -0.04 7.28 7.22 2bw2A15 PHE 122 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.26 2bw2A15 PHE 122 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.19 2bw2A15 ARG 123 H -0.53 0.36 0.14 -0.55 8.46 7.88 2bw2A15 ARG 123 HA -0.15 0.04 0.62 -0.75 4.34 4.10 2bw2A15 ARG 123 HB2 -0.02 0.23 -0.23 -0.04 1.90 1.85 2bw2A15 ARG 123 HB3 -0.02 -0.07 -0.00 -0.04 1.80 1.66 2bw2A15 ARG 123 HG2 0.20 -0.05 -0.07 -0.04 1.67 1.72 2bw2A15 ARG 123 HG3 0.08 0.05 -0.01 -0.04 1.67 1.74 2bw2A15 ARG 123 HD2 0.00 0.08 0.02 -0.04 3.22 3.28 2bw2A15 ARG 123 HD3 0.01 -0.03 -0.22 -0.04 3.22 2.94 2bw2A15 THR 124 H -0.11 0.10 0.12 -0.55 8.28 7.84 2bw2A15 THR 124 HA -0.15 0.33 0.88 -0.75 4.39 4.69 2bw2A15 THR 124 HB -0.01 -0.10 0.07 -0.04 4.32 4.23 2bw2A15 THR 124 HG23 -0.02 -0.04 0.14 -0.04 1.22 1.27 2bw2A15 LYS 125 H -0.02 0.25 0.17 -0.55 8.42 8.26 2bw2A15 LYS 125 HA 0.02 0.10 0.21 -0.75 4.32 3.90 2bw2A15 LYS 125 HB2 -0.01 0.07 0.02 -0.04 1.87 1.92 2bw2A15 LYS 125 HB3 -0.03 -0.08 0.13 -0.04 1.79 1.77 2bw2A15 LYS 125 HG2 -0.01 0.11 0.08 -0.04 1.46 1.61 2bw2A15 LYS 125 HG3 -0.00 -0.04 0.17 -0.04 1.46 1.55 2bw2A15 LYS 125 HD2 0.01 0.08 0.03 -0.04 1.69 1.76 2bw2A15 LYS 125 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.55 2bw2A15 LYS 125 HE2 0.01 0.03 -0.09 -0.04 2.99 2.91 2bw2A15 LYS 125 HE3 0.01 -0.06 -0.17 -0.04 2.99 2.72 2bw2A15 ALA 126 H 0.03 0.11 -0.04 -0.55 8.40 7.96 2bw2A15 ALA 126 HA 0.05 0.17 0.41 -0.75 4.34 4.22 2bw2A15 ALA 126 HB3 0.03 0.05 0.06 -0.04 1.41 1.50 2bw2A15 GLU 127 H 0.05 -0.03 -0.37 -0.55 8.60 7.70 2bw2A15 GLU 127 HA 0.03 0.14 0.43 -0.75 4.29 4.14 2bw2A15 GLU 127 HB2 0.03 0.06 0.09 -0.04 2.09 2.23 2bw2A15 GLU 127 HB3 0.03 0.11 0.08 -0.04 1.99 2.17 2bw2A15 GLU 127 HG2 0.05 0.06 -0.02 -0.04 2.34 2.39 2bw2A15 GLU 127 HG3 0.03 -0.18 -0.00 -0.04 2.34 2.15 2bw2A15 PHE 128 H 0.16 0.36 -0.23 -0.55 8.34 8.08 2bw2A15 PHE 128 HA -0.03 0.08 0.42 -0.75 4.62 4.34 2bw2A15 PHE 128 HB2 -0.03 0.04 0.01 -0.04 3.15 3.13 2bw2A15 PHE 128 HB3 -0.02 0.11 0.13 -0.04 3.06 3.24 2bw2A15 PHE 128 HD2 -0.02 0.01 -0.19 -0.04 7.28 7.04 2bw2A15 PHE 128 HE2 -0.03 0.07 -0.10 -0.04 7.38 7.28 2bw2A15 PHE 128 HZ -0.09 0.17 -0.12 -0.04 7.32 7.23 2bw2A15 GLU 129 H 0.21 0.43 -0.10 -0.55 8.60 8.60 2bw2A15 GLU 129 HA -0.04 0.08 0.39 -0.75 4.29 3.96 2bw2A15 GLU 129 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 2bw2A15 GLU 129 HB3 0.13 0.01 0.08 -0.04 1.99 2.17 2bw2A15 GLU 129 HG2 0.09 0.10 0.15 -0.04 2.34 2.63 2bw2A15 GLU 129 HG3 0.05 0.18 0.04 -0.04 2.34 2.56 2bw2A15 ASP 130 H 0.02 0.21 -0.66 -0.55 8.40 7.41 2bw2A15 ASP 130 HA 0.04 0.06 0.42 -0.75 4.63 4.39 2bw2A15 ASP 130 HB2 0.04 0.11 0.14 -0.04 2.71 2.96 2bw2A15 ASP 130 HB3 0.02 0.12 0.21 -0.04 2.70 3.00 2bw2A15 VAL 131 H -0.07 0.66 0.03 -0.55 8.24 8.32 2bw2A15 VAL 131 HA -0.08 0.05 0.52 -0.75 4.13 3.86 2bw2A15 VAL 131 HB -0.11 0.00 0.13 -0.04 2.12 2.10 2bw2A15 VAL 131 HG13 -0.21 0.05 0.12 -0.04 0.97 0.89 2bw2A15 VAL 131 HG23 -0.13 -0.01 -0.01 -0.04 0.95 0.76 2bw2A15 ILE 132 H -0.26 0.57 -0.25 -0.55 8.25 7.76 2bw2A15 ILE 132 HA -0.25 0.03 0.45 -0.75 4.18 3.65 2bw2A15 ILE 132 HB -0.47 0.12 0.10 -0.04 1.89 1.61 2bw2A15 ILE 132 HG12 -0.90 0.01 -0.06 -0.04 1.49 0.50 2bw2A15 ILE 132 HG13 -0.46 -0.03 0.01 -0.04 1.21 0.68 2bw2A15 ILE 132 HG23 -0.26 0.01 -0.14 -0.04 0.93 0.49 2bw2A15 ILE 132 HD13 -0.85 0.01 -0.09 -0.04 0.88 -0.10 2bw2A15 GLU 133 H -0.08 0.55 -0.20 -0.55 8.60 8.32 2bw2A15 GLU 133 HA -0.13 0.03 0.41 -0.75 4.29 3.85 2bw2A15 GLU 133 HB2 -0.09 -0.04 0.06 -0.04 2.09 1.98 2bw2A15 GLU 133 HB3 -0.06 0.01 0.11 -0.04 1.99 2.01 2bw2A15 GLU 133 HG2 0.01 0.13 0.34 -0.04 2.34 2.77 2bw2A15 GLU 133 HG3 -0.09 -0.01 -0.06 -0.04 2.34 2.13 2bw2A15 HIS 134 H 0.10 0.37 -0.40 -0.55 8.41 7.94 2bw2A15 HIS 134 HA 0.02 0.05 0.52 -0.75 4.63 4.47 2bw2A15 HIS 134 HB2 -0.02 0.21 0.22 -0.04 3.26 3.63 2bw2A15 HIS 134 HB3 0.11 -0.06 0.01 -0.04 3.20 3.22 2bw2A15 HIS 134 HD2 0.22 -0.05 0.01 -0.04 6.97 7.11 2bw2A15 HIS 134 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 2bw2A15 MET 135 H 0.05 0.61 -0.05 -0.55 8.47 8.53 2bw2A15 MET 135 HA 0.13 -0.04 0.23 -0.75 4.52 4.09 2bw2A15 MET 135 HB2 -0.16 0.12 0.16 -0.04 2.15 2.23 2bw2A15 MET 135 HB3 -0.05 -0.05 -0.03 -0.04 2.03 1.86 2bw2A15 MET 135 HG2 -0.07 0.44 0.07 -0.04 2.63 3.03 2bw2A15 MET 135 HG3 -0.08 -0.04 -0.07 -0.04 2.56 2.33 2bw2A15 MET 135 HE3 -0.07 -0.02 -0.13 -0.04 2.10 1.83 2bw2A15 LYS 136 H -0.20 0.65 -0.25 -0.55 8.42 8.07 2bw2A15 LYS 136 HA -0.45 0.03 0.34 -0.75 4.32 3.49 2bw2A15 LYS 136 HB2 -0.30 -0.02 0.07 -0.04 1.87 1.58 2bw2A15 LYS 136 HB3 -0.71 -0.02 0.05 -0.04 1.79 1.06 2bw2A15 LYS 136 HG2 -0.21 0.16 0.13 -0.04 1.46 1.50 2bw2A15 LYS 136 HG3 -0.15 0.09 -0.08 -0.04 1.46 1.28 2bw2A15 LYS 136 HD2 -0.11 -0.04 -0.01 -0.04 1.69 1.48 2bw2A15 LYS 136 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.48 2bw2A15 LYS 136 HE2 -0.27 -0.01 -0.05 -0.04 2.99 2.62 2bw2A15 LYS 136 HE3 -0.22 0.01 -0.20 -0.04 2.99 2.54 2bw2A15 THR 137 H -0.09 0.48 -0.40 -0.55 8.28 7.72 2bw2A15 THR 137 HA -0.10 0.16 0.88 -0.75 4.39 4.57 2bw2A15 THR 137 HB -0.17 0.07 0.13 -0.04 4.32 4.31 2bw2A15 THR 137 HG23 -0.42 0.09 0.02 -0.04 1.22 0.86 2bw2A15 TYR 138 H 0.07 0.39 -0.18 -0.55 8.29 8.01 2bw2A15 TYR 138 HA 0.00 0.13 0.56 -0.75 4.56 4.49 2bw2A15 TYR 138 HB2 -0.01 0.10 0.06 -0.04 3.06 3.17 2bw2A15 TYR 138 HB3 0.01 -0.08 0.07 -0.04 2.98 2.94 2bw2A15 TYR 138 HD2 0.02 0.12 -0.28 -0.04 7.15 6.97 2bw2A15 TYR 138 HE2 0.10 0.07 -0.04 -0.04 6.85 6.94 2bw2A15 SER 139 H 0.04 0.23 -0.63 -0.55 8.46 7.55 2bw2A15 SER 139 HA 0.15 0.01 0.44 -0.75 4.49 4.32 2bw2A15 SER 139 HB2 0.12 0.16 0.06 -0.04 3.95 4.26 2bw2A15 SER 139 HB3 0.32 -0.01 0.17 -0.04 3.93 4.36 2bw2A15 GLY 140 H 0.08 0.29 -1.39 -0.55 8.43 6.87 2bw2A15 GLY 140 HA2 0.05 0.19 0.64 -0.51 4.01 4.39 2bw2A15 GLY 140 HA3 0.05 -0.00 0.15 -0.51 4.01 3.70