============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 6 1.000 9.140 -0.286 6.426 -99.200 -91.000 PHE 33 1.000 -13.164 8.388 -0.533 -99.200 -91.000 TYR 40 0.840 -16.477 6.577 -4.399 -99.200 -91.000 TYR 43 0.840 -23.621 9.585 -0.126 -99.200 -91.000 PHE 48 1.000 -15.677 13.425 -3.194 -99.200 -91.000 PHE 52 1.000 -24.322 15.236 -9.107 -99.200 -91.000 PHE 53 1.000 -19.291 22.366 -6.029 -99.200 -91.000 TYR 54 0.840 -18.004 24.800 -10.614 -99.200 -91.000 HIS 56 0.900 -27.882 18.655 -10.902 -99.200 -91.000 PHE 60 1.000 -19.019 18.357 -2.118 -99.200 -91.000 TYR 61 0.840 -21.508 22.661 -0.317 -99.200 -91.000 PHE 63 1.000 -19.836 12.469 0.034 -99.200 -91.000 PHE 69 1.000 -19.746 19.986 5.831 -99.200 -91.000 HIS 80 0.900 -3.389 9.547 10.411 -99.200 -91.000 HIS 104 0.900 -0.681 11.593 6.569 -99.200 -91.000 TYR 122 0.840 -15.949 24.067 2.298 -99.200 -91.000 TYR 123 0.840 -12.038 28.252 -4.212 -99.200 -91.000 TYR 131 0.840 -17.579 32.575 2.589 -99.200 -91.000 PHE 161 1.000 -15.765 18.861 -6.096 -99.200 -91.000 PHE 162 1.000 -12.891 10.815 -9.329 -99.200 -91.000 TYR 194 0.840 -3.711 5.458 -12.679 -99.200 -91.000 PHE 220 1.000 0.396 0.289 -9.617 -99.200 -91.000 TYR 228 0.840 5.531 -5.699 5.380 -99.200 -91.000 PHE 235 1.000 4.325 -0.769 8.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h59A1 MET 1 HA 0.10 -0.00 0.14 -0.75 4.52 4.01 2h59A1 MET 1 HB2 0.06 0.01 0.12 -0.04 2.15 2.30 2h59A1 MET 1 HB3 0.10 -0.04 0.13 -0.04 2.03 2.18 2h59A1 MET 1 HG2 -0.03 0.06 0.06 -0.04 2.63 2.69 2h59A1 MET 1 HG3 -0.03 0.03 0.07 -0.04 2.56 2.58 2h59A1 MET 1 HE3 -0.26 -0.00 0.06 -0.04 2.10 1.85 2h59A1 LYS 2 H 0.14 0.18 0.08 -0.55 8.42 8.26 2h59A1 LYS 2 HA 0.12 0.03 0.23 -0.75 4.32 3.95 2h59A1 LYS 2 HB2 0.07 0.04 0.16 -0.04 1.87 2.09 2h59A1 LYS 2 HB3 0.07 -0.00 0.05 -0.04 1.79 1.87 2h59A1 LYS 2 HG2 0.04 0.02 0.28 -0.04 1.46 1.76 2h59A1 LYS 2 HG3 0.04 0.03 0.10 -0.04 1.46 1.59 2h59A1 LYS 2 HD2 0.03 0.04 0.05 -0.04 1.69 1.77 2h59A1 LYS 2 HD3 0.04 -0.15 0.07 -0.04 1.68 1.59 2h59A1 LYS 2 HE2 0.02 0.01 0.08 -0.04 2.99 3.06 2h59A1 LYS 2 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 2h59A1 MET 3 H 0.23 0.38 -0.09 -0.55 8.47 8.45 2h59A1 MET 3 HA 0.11 -0.05 0.40 -0.75 4.52 4.22 2h59A1 MET 3 HB2 -0.01 0.24 0.31 -0.04 2.15 2.65 2h59A1 MET 3 HB3 -0.01 -0.01 0.03 -0.04 2.03 2.00 2h59A1 MET 3 HG2 -0.08 0.04 -0.29 -0.04 2.63 2.25 2h59A1 MET 3 HG3 -0.23 -0.03 -0.31 -0.04 2.56 1.95 2h59A1 MET 3 HE3 0.04 0.00 -0.28 -0.04 2.10 1.82 2h59A1 LYS 4 H 0.08 0.26 -0.67 -0.55 8.42 7.53 2h59A1 LYS 4 HA 0.04 0.10 0.32 -0.75 4.32 4.03 2h59A1 LYS 4 HB2 0.04 0.06 0.05 -0.04 1.87 1.98 2h59A1 LYS 4 HB3 0.06 -0.07 -0.01 -0.04 1.79 1.73 2h59A1 LYS 4 HG2 0.03 0.01 -0.07 -0.04 1.46 1.38 2h59A1 LYS 4 HG3 0.04 0.02 -0.36 -0.04 1.46 1.12 2h59A1 LYS 4 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 2h59A1 LYS 4 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 2h59A1 LYS 4 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2h59A1 LYS 4 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2h59A1 GLU 5 H 0.12 0.15 -0.26 -0.55 8.60 8.07 2h59A1 GLU 5 HA 0.07 0.05 0.39 -0.75 4.29 4.04 2h59A1 GLU 5 HB2 0.19 0.14 0.03 -0.04 2.09 2.40 2h59A1 GLU 5 HB3 0.12 0.00 -0.10 -0.04 1.99 1.98 2h59A1 GLU 5 HG2 0.06 -0.04 0.00 -0.04 2.34 2.32 2h59A1 GLU 5 HG3 0.08 -0.09 -0.03 -0.04 2.34 2.25 2h59A1 PHE 6 H 0.34 0.13 -0.30 -0.55 8.34 7.96 2h59A1 PHE 6 HA 0.16 0.04 0.40 -0.75 4.62 4.46 2h59A1 PHE 6 HB2 0.25 -0.06 0.05 -0.04 3.15 3.34 2h59A1 PHE 6 HB3 0.02 0.07 0.12 -0.04 3.06 3.23 2h59A1 PHE 6 HD2 0.06 0.01 -0.09 -0.04 7.28 7.21 2h59A1 PHE 6 HE2 0.06 0.01 -0.11 -0.04 7.38 7.29 2h59A1 PHE 6 HZ 0.15 0.02 -0.11 -0.04 7.32 7.34 2h59A1 LEU 7 H 0.09 0.91 0.01 -0.55 8.37 8.83 2h59A1 LEU 7 HA -0.30 0.00 0.41 -0.75 4.35 3.71 2h59A1 LEU 7 HB2 -0.00 0.06 0.08 -0.04 1.64 1.74 2h59A1 LEU 7 HB3 -0.05 0.03 -0.04 -0.04 1.64 1.55 2h59A1 LEU 7 HG 0.11 -0.09 -0.02 -0.04 1.64 1.61 2h59A1 LEU 7 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 2h59A1 LEU 7 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 2h59A1 ASP 8 H -0.03 0.59 -0.17 -0.55 8.40 8.24 2h59A1 ASP 8 HA -0.04 0.02 0.42 -0.75 4.63 4.27 2h59A1 ASP 8 HB2 0.00 0.11 0.16 -0.04 2.71 2.95 2h59A1 ASP 8 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 2h59A1 LEU 9 H -0.08 0.48 -0.13 -0.55 8.37 8.10 2h59A1 LEU 9 HA -0.05 0.02 0.41 -0.75 4.35 3.97 2h59A1 LEU 9 HB2 -0.10 0.07 0.12 -0.04 1.64 1.68 2h59A1 LEU 9 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 2h59A1 LEU 9 HG 0.03 0.19 0.06 -0.04 1.64 1.87 2h59A1 LEU 9 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 2h59A1 LEU 9 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2h59A1 LEU 10 H -0.37 0.46 -0.21 -0.55 8.37 7.69 2h59A1 LEU 10 HA -0.20 -0.02 0.27 -0.75 4.35 3.66 2h59A1 LEU 10 HB2 -0.90 -0.07 0.05 -0.04 1.64 0.68 2h59A1 LEU 10 HB3 -0.34 0.09 0.14 -0.04 1.64 1.49 2h59A1 LEU 10 HG -0.10 0.10 -0.10 -0.04 1.64 1.49 2h59A1 LEU 10 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 2h59A1 LEU 10 HD23 -0.08 -0.03 -0.07 -0.04 0.89 0.67 2h59A1 ASN 11 H -0.13 0.62 -0.06 -0.55 8.53 8.41 2h59A1 ASN 11 HA -0.06 0.10 0.56 -0.75 4.76 4.62 2h59A1 ASN 11 HB2 -0.06 0.02 0.10 -0.04 2.88 2.91 2h59A1 ASN 11 HB3 -0.04 -0.07 0.03 -0.04 2.79 2.67 2h59A1 ASN 11 HD21 -0.05 -0.06 -0.07 -0.04 7.03 6.81 2h59A1 ASN 11 HD22 -0.05 -0.06 -0.16 -0.04 7.74 7.42 2h59A1 GLU 12 H -0.06 0.40 -0.24 -0.55 8.60 8.15 2h59A1 GLU 12 HA -0.03 0.07 0.60 -0.75 4.29 4.18 2h59A1 GLU 12 HB2 -0.03 0.07 0.08 -0.04 2.09 2.16 2h59A1 GLU 12 HB3 -0.02 -0.10 0.08 -0.04 1.99 1.91 2h59A1 GLU 12 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.22 2h59A1 GLU 12 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.22 2h59A1 SER 13 H -0.05 0.33 -0.38 -0.55 8.46 7.82 2h59A1 SER 13 HA -0.02 -0.01 0.59 -0.75 4.49 4.31 2h59A1 SER 13 HB2 -0.02 0.00 -0.05 -0.04 3.95 3.84 2h59A1 SER 13 HB3 -0.04 0.19 0.06 -0.04 3.93 4.10 2h59A1 ARG 14 H -0.01 0.10 0.20 -0.55 8.46 8.20 2h59A1 ARG 14 HA -0.01 0.21 0.63 -0.75 4.34 4.42 2h59A1 ARG 14 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 2h59A1 ARG 14 HB3 -0.01 0.01 0.12 -0.04 1.80 1.89 2h59A1 ARG 14 HG2 -0.01 0.01 0.17 -0.04 1.67 1.80 2h59A1 ARG 14 HG3 -0.01 -0.06 0.12 -0.04 1.67 1.68 2h59A1 ARG 14 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2h59A1 ARG 14 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 2h59A1 LEU 15 H -0.01 0.05 -0.03 -0.55 8.37 7.84 2h59A1 LEU 15 HA -0.00 0.20 0.74 -0.75 4.35 4.53 2h59A1 LEU 15 HB2 -0.00 0.07 -0.17 -0.04 1.64 1.49 2h59A1 LEU 15 HB3 -0.00 -0.09 0.14 -0.04 1.64 1.65 2h59A1 LEU 15 HG -0.00 0.03 -0.14 -0.04 1.64 1.49 2h59A1 LEU 15 HD13 0.00 -0.02 -0.33 -0.04 0.93 0.55 2h59A1 LEU 15 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.87 2h59A1 THR 16 H 0.00 0.22 0.07 -0.55 8.28 8.02 2h59A1 THR 16 HA 0.01 0.30 1.07 -0.75 4.39 5.02 2h59A1 THR 16 HB 0.01 0.12 0.12 -0.04 4.32 4.53 2h59A1 THR 16 HG23 0.06 -0.04 -0.12 -0.04 1.22 1.08 2h59A1 VAL 17 H 0.02 0.67 0.42 -0.55 8.24 8.80 2h59A1 VAL 17 HA 0.01 0.13 1.08 -0.75 4.13 4.59 2h59A1 VAL 17 HB -0.00 -0.03 0.04 -0.04 2.12 2.09 2h59A1 VAL 17 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.71 2h59A1 VAL 17 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2h59A1 THR 18 H -0.01 0.44 0.38 -0.55 8.28 8.54 2h59A1 THR 18 HA 0.02 0.25 1.12 -0.75 4.39 5.03 2h59A1 THR 18 HB -0.00 -0.04 0.08 -0.04 4.32 4.32 2h59A1 THR 18 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 2h59A1 LEU 19 H -0.00 0.63 0.37 -0.55 8.37 8.82 2h59A1 LEU 19 HA -0.02 0.31 1.04 -0.75 4.35 4.92 2h59A1 LEU 19 HB2 -0.00 0.06 -0.01 -0.04 1.64 1.65 2h59A1 LEU 19 HB3 0.00 -0.06 0.13 -0.04 1.64 1.67 2h59A1 LEU 19 HG -0.01 -0.11 -0.29 -0.04 1.64 1.19 2h59A1 LEU 19 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 2h59A1 LEU 19 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 2h59A1 THR 20 H 0.00 0.63 0.45 -0.55 8.28 8.81 2h59A1 THR 20 HA 0.02 0.28 1.24 -0.75 4.39 5.18 2h59A1 THR 20 HB 0.13 0.02 0.16 -0.04 4.32 4.59 2h59A1 THR 20 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 2h59A1 GLY 21 H 0.02 0.55 0.27 -0.55 8.43 8.73 2h59A1 GLY 21 HA2 0.03 0.07 0.81 -0.51 4.01 4.41 2h59A1 GLY 21 HA3 0.02 -0.02 0.50 -0.51 4.01 4.00 2h59A1 ALA 22 H 0.09 0.11 0.28 -0.55 8.40 8.33 2h59A1 ALA 22 HA 0.05 0.08 0.31 -0.75 4.34 4.03 2h59A1 ALA 22 HB3 0.11 0.04 0.17 -0.04 1.41 1.70 2h59A1 GLY 23 H 0.01 0.40 -0.04 -0.55 8.43 8.26 2h59A1 GLY 23 HA2 -0.02 0.05 0.56 -0.51 4.01 4.09 2h59A1 GLY 23 HA3 -0.02 -0.03 0.40 -0.51 4.01 3.85 2h59A1 ILE 24 H -0.02 0.52 -0.16 -0.55 8.25 8.04 2h59A1 ILE 24 HA -0.09 0.01 0.51 -0.75 4.18 3.86 2h59A1 ILE 24 HB -0.05 0.07 0.06 -0.04 1.89 1.93 2h59A1 ILE 24 HG12 -0.43 -0.08 0.01 -0.04 1.49 0.96 2h59A1 ILE 24 HG13 -0.13 -0.04 0.01 -0.04 1.21 1.00 2h59A1 ILE 24 HG23 -0.06 0.05 -0.13 -0.04 0.93 0.76 2h59A1 ILE 24 HD13 -0.02 0.03 -0.12 -0.04 0.88 0.72 2h59A1 SER 25 H -0.02 0.42 -0.31 -0.55 8.46 8.01 2h59A1 SER 25 HA 0.10 0.14 0.89 -0.75 4.49 4.87 2h59A1 SER 25 HB2 0.02 0.07 0.06 -0.04 3.95 4.06 2h59A1 SER 25 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 2h59A1 THR 26 H -0.03 0.15 -0.04 -0.55 8.28 7.81 2h59A1 THR 26 HA -0.04 0.39 0.50 -0.75 4.39 4.49 2h59A1 THR 26 HB -0.03 0.00 0.04 -0.04 4.32 4.28 2h59A1 THR 26 HG23 -0.05 0.03 0.05 -0.04 1.22 1.20 2h59A1 PRO 27 HA -0.01 0.15 0.55 -0.51 4.44 4.62 2h59A1 PRO 27 HB2 0.00 0.01 -0.03 -0.04 2.28 2.23 2h59A1 PRO 27 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2h59A1 PRO 27 HG2 -0.03 -0.09 0.05 -0.04 2.03 1.92 2h59A1 PRO 27 HG3 -0.02 -0.03 0.07 -0.04 2.03 2.01 2h59A1 PRO 27 HD2 -0.02 0.23 -0.33 -0.04 3.68 3.51 2h59A1 PRO 27 HD3 -0.03 0.17 0.05 -0.04 3.65 3.80 2h59A1 SER 28 H 0.02 0.27 -0.55 -0.55 8.46 7.65 2h59A1 SER 28 HA 0.01 0.17 0.72 -0.75 4.49 4.64 2h59A1 SER 28 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 2h59A1 SER 28 HB3 0.00 -0.01 0.20 -0.04 3.93 4.07 2h59A1 GLY 29 H -0.01 0.46 -0.40 -0.55 8.43 7.93 2h59A1 GLY 29 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.73 2h59A1 GLY 29 HA3 -0.02 0.12 0.49 -0.51 4.01 4.09 2h59A1 ILE 30 H -0.03 0.23 -0.14 -0.55 8.25 7.77 2h59A1 ILE 30 HA -0.06 0.22 0.66 -0.75 4.18 4.24 2h59A1 ILE 30 HB -0.04 -0.15 -0.07 -0.04 1.89 1.59 2h59A1 ILE 30 HG12 -0.03 0.11 -0.13 -0.04 1.49 1.40 2h59A1 ILE 30 HG13 -0.02 0.04 -0.14 -0.04 1.21 1.05 2h59A1 ILE 30 HG23 -0.08 0.03 -0.08 -0.04 0.93 0.75 2h59A1 ILE 30 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 2h59A1 PRO 31 HA -0.09 -0.03 0.27 -0.51 4.44 4.07 2h59A1 PRO 31 HB2 -0.15 0.08 0.04 -0.04 2.28 2.22 2h59A1 PRO 31 HB3 -0.08 0.09 0.09 -0.04 2.02 2.08 2h59A1 PRO 31 HG2 -0.21 -0.05 0.05 -0.04 2.03 1.78 2h59A1 PRO 31 HG3 -0.10 0.10 0.07 -0.04 2.03 2.05 2h59A1 PRO 31 HD2 -0.11 0.06 0.20 -0.04 3.68 3.79 2h59A1 PRO 31 HD3 -0.08 0.25 0.20 -0.04 3.65 3.98 2h59A1 ASP 32 H -0.12 0.05 0.07 -0.55 8.40 7.85 2h59A1 ASP 32 HA -0.35 0.23 0.84 -0.75 4.63 4.58 2h59A1 ASP 32 HB2 -0.03 -0.24 0.16 -0.04 2.71 2.57 2h59A1 ASP 32 HB3 -0.07 0.13 -0.08 -0.04 2.70 2.64 2h59A1 PHE 33 H 0.03 -0.01 0.20 -0.55 8.34 8.01 2h59A1 PHE 33 HA -0.28 0.14 0.83 -0.75 4.62 4.56 2h59A1 PHE 33 HB2 -0.12 -0.08 0.15 -0.04 3.15 3.06 2h59A1 PHE 33 HB3 -0.74 0.10 0.04 -0.04 3.06 2.42 2h59A1 PHE 33 HD2 -0.40 -0.08 0.05 -0.04 7.28 6.80 2h59A1 PHE 33 HE2 0.13 0.01 0.00 -0.04 7.38 7.48 2h59A1 PHE 33 HZ -0.01 0.07 0.01 -0.04 7.32 7.34 2h59A1 ARG 34 H 0.10 -0.11 0.17 -0.55 8.46 8.07 2h59A1 ARG 34 HA 0.14 0.31 0.70 -0.75 4.34 4.73 2h59A1 ARG 34 HB2 0.09 -0.09 0.04 -0.04 1.90 1.91 2h59A1 ARG 34 HB3 0.10 0.13 0.09 -0.04 1.80 2.08 2h59A1 ARG 34 HG2 0.32 0.16 -0.19 -0.04 1.67 1.91 2h59A1 ARG 34 HG3 0.23 -0.19 -0.11 -0.04 1.67 1.56 2h59A1 ARG 34 HD2 0.11 -0.11 -0.03 -0.04 3.22 3.15 2h59A1 ARG 34 HD3 0.11 0.11 -0.03 -0.04 3.22 3.38 2h59A1 GLY 35 H 0.02 -0.22 -0.08 -0.55 8.43 7.60 2h59A1 GLY 35 HA2 0.01 0.19 0.47 -0.51 4.01 4.18 2h59A1 GLY 35 HA3 -0.00 -0.04 0.27 -0.51 4.01 3.73 2h59A1 PRO 36 HA 0.01 0.14 0.37 -0.51 4.44 4.45 2h59A1 PRO 36 HB2 0.00 0.09 -0.03 -0.04 2.28 2.30 2h59A1 PRO 36 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 2h59A1 PRO 36 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 2h59A1 PRO 36 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 2h59A1 PRO 36 HD2 -0.00 -0.00 0.22 -0.04 3.68 3.85 2h59A1 PRO 36 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2h59A1 ASN 37 H -0.01 -0.01 -0.30 -0.55 8.53 7.68 2h59A1 ASN 37 HA 0.00 0.28 0.76 -0.75 4.76 5.06 2h59A1 GLY 38 H 0.01 0.51 -0.56 -0.55 8.43 7.85 2h59A1 GLY 38 HA2 -0.07 0.08 0.00 -0.51 4.01 3.51 2h59A1 GLY 38 HA3 -0.00 -0.02 -0.23 -0.51 4.01 3.25 2h59A1 ILE 39 H -0.17 0.65 0.42 -0.55 8.25 8.60 2h59A1 ILE 39 HA 0.12 0.10 0.52 -0.75 4.18 4.17 2h59A1 ILE 39 HB -0.22 -0.13 0.15 -0.04 1.89 1.65 2h59A1 ILE 39 HG12 0.06 0.02 0.05 -0.04 1.49 1.58 2h59A1 ILE 39 HG13 -0.21 0.11 0.04 -0.04 1.21 1.12 2h59A1 ILE 39 HG23 0.28 -0.00 -0.16 -0.04 0.93 1.01 2h59A1 ILE 39 HD13 -0.24 -0.01 -0.03 -0.04 0.88 0.56 2h59A1 TYR 40 H 0.05 0.47 -0.04 -0.55 8.29 8.22 2h59A1 TYR 40 HA 0.14 0.22 0.34 -0.75 4.56 4.51 2h59A1 TYR 40 HB2 0.12 0.12 0.06 -0.04 3.06 3.33 2h59A1 TYR 40 HB3 0.07 -0.02 0.11 -0.04 2.98 3.10 2h59A1 TYR 40 HD2 0.14 0.08 -0.23 -0.04 7.15 7.10 2h59A1 TYR 40 HE2 0.10 0.00 -0.09 -0.04 6.85 6.83 2h59A1 LYS 41 H 0.14 0.32 -0.64 -0.55 8.42 7.68 2h59A1 LYS 41 HA 0.08 0.05 0.57 -0.75 4.32 4.27 2h59A1 LYS 41 HB2 0.06 0.16 -0.01 -0.04 1.87 2.04 2h59A1 LYS 41 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.72 2h59A1 LYS 41 HG2 0.07 -0.12 -0.12 -0.04 1.46 1.25 2h59A1 LYS 41 HG3 0.04 0.03 -0.10 -0.04 1.46 1.38 2h59A1 LYS 41 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2h59A1 LYS 41 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.64 2h59A1 LYS 41 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.89 2h59A1 LYS 41 HE3 0.03 0.25 0.08 -0.04 2.99 3.31 2h59A1 LYS 42 H 0.13 0.22 -0.12 -0.55 8.42 8.10 2h59A1 LYS 42 HA -0.05 0.11 0.68 -0.75 4.32 4.30 2h59A1 LYS 42 HB2 0.03 -0.02 0.01 -0.04 1.87 1.85 2h59A1 LYS 42 HB3 0.16 0.06 0.17 -0.04 1.79 2.14 2h59A1 LYS 42 HG2 -0.44 -0.02 -0.10 -0.04 1.46 0.85 2h59A1 LYS 42 HG3 -0.19 -0.01 0.04 -0.04 1.46 1.25 2h59A1 LYS 42 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2h59A1 LYS 42 HD3 0.08 0.01 -0.00 -0.04 1.68 1.72 2h59A1 LYS 42 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2h59A1 LYS 42 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.84 2h59A1 TYR 43 H 0.34 0.59 0.23 -0.55 8.29 8.91 2h59A1 TYR 43 HA 0.03 0.18 0.91 -0.75 4.56 4.93 2h59A1 TYR 43 HB2 0.08 -0.01 0.00 -0.04 3.06 3.08 2h59A1 TYR 43 HB3 -0.09 -0.05 0.09 -0.04 2.98 2.90 2h59A1 TYR 43 HD2 0.12 0.01 0.04 -0.04 7.15 7.28 2h59A1 TYR 43 HE2 0.14 0.02 -0.01 -0.04 6.85 6.95 2h59A1 SER 44 H 0.03 0.09 0.13 -0.55 8.46 8.17 2h59A1 SER 44 HA -0.07 0.28 0.76 -0.75 4.49 4.71 2h59A1 SER 44 HB2 -0.10 0.15 0.09 -0.04 3.95 4.06 2h59A1 SER 44 HB3 -0.14 0.02 0.12 -0.04 3.93 3.89 2h59A1 GLN 45 H -0.31 0.23 0.16 -0.55 8.47 8.01 2h59A1 GLN 45 HA -0.70 0.11 0.41 -0.75 4.36 3.43 2h59A1 GLN 45 HB2 -0.68 0.00 0.11 -0.04 2.15 1.55 2h59A1 GLN 45 HB3 -0.53 0.07 0.15 -0.04 2.02 1.67 2h59A1 GLN 45 HG2 -0.35 0.05 -0.01 -0.04 2.40 2.05 2h59A1 GLN 45 HG3 -0.32 -0.01 -0.26 -0.04 2.39 1.76 2h59A1 GLN 45 HE21 -0.83 -0.02 -0.08 -0.04 6.97 6.01 2h59A1 GLN 45 HE22 -0.34 0.01 -0.15 -0.04 7.69 7.17 2h59A1 ASN 46 H -0.23 0.06 -0.38 -0.55 8.53 7.43 2h59A1 ASN 46 HA -0.13 0.05 0.32 -0.75 4.76 4.24 2h59A1 ASN 46 HB2 -0.25 0.01 0.09 -0.04 2.88 2.69 2h59A1 ASN 46 HB3 -0.23 -0.00 0.06 -0.04 2.79 2.58 2h59A1 ASN 46 HD21 -0.63 0.06 -0.06 -0.04 7.03 6.36 2h59A1 ASN 46 HD22 -0.38 -0.00 -0.02 -0.04 7.74 7.30 2h59A1 VAL 47 H -0.19 0.40 -0.46 -0.55 8.24 7.43 2h59A1 VAL 47 HA -0.00 0.08 0.45 -0.75 4.13 3.91 2h59A1 VAL 47 HB -0.44 0.01 0.06 -0.04 2.12 1.71 2h59A1 VAL 47 HG13 -0.08 0.01 0.04 -0.04 0.97 0.89 2h59A1 VAL 47 HG23 -0.91 0.05 -0.15 -0.04 0.95 -0.11 2h59A1 PHE 48 H 0.15 0.40 -0.28 -0.55 8.34 8.06 2h59A1 PHE 48 HA 0.33 0.25 0.86 -0.75 4.62 5.31 2h59A1 PHE 48 HB2 0.29 0.07 0.11 -0.04 3.15 3.58 2h59A1 PHE 48 HB3 0.05 -0.12 0.23 -0.04 3.06 3.18 2h59A1 PHE 48 HD2 -0.15 -0.01 -0.01 -0.04 7.28 7.07 2h59A1 PHE 48 HE2 0.22 -0.01 -0.07 -0.04 7.38 7.48 2h59A1 PHE 48 HZ 0.36 0.04 -0.08 -0.04 7.32 7.59 2h59A1 ASP 49 H 0.28 0.43 -0.33 -0.55 8.40 8.23 2h59A1 ASP 49 HA 0.35 0.15 0.78 -0.75 4.63 5.16 2h59A1 ASP 49 HB2 0.18 0.11 0.18 -0.04 2.71 3.14 2h59A1 ASP 49 HB3 0.16 -0.09 0.06 -0.04 2.70 2.79 2h59A1 ILE 50 H 0.21 0.59 0.20 -0.55 8.25 8.70 2h59A1 ILE 50 HA -0.33 0.09 0.31 -0.75 4.18 3.50 2h59A1 ILE 50 HB 0.08 0.07 0.01 -0.04 1.89 2.01 2h59A1 ILE 50 HG12 0.10 0.04 -0.04 -0.04 1.49 1.55 2h59A1 ILE 50 HG13 0.14 -0.04 -0.13 -0.04 1.21 1.14 2h59A1 ILE 50 HG23 0.12 0.03 -0.06 -0.04 0.93 0.98 2h59A1 ILE 50 HD13 -0.66 -0.00 0.04 -0.04 0.88 0.21 2h59A1 ASP 51 H 0.13 0.10 -0.12 -0.55 8.40 7.96 2h59A1 ASP 51 HA 0.13 0.11 0.42 -0.75 4.63 4.53 2h59A1 ASP 51 HB2 0.08 0.06 0.06 -0.04 2.71 2.86 2h59A1 ASP 51 HB3 0.09 0.03 0.09 -0.04 2.70 2.87 2h59A1 PHE 52 H 0.26 0.04 -0.28 -0.55 8.34 7.82 2h59A1 PHE 52 HA 0.07 0.04 0.34 -0.75 4.62 4.31 2h59A1 PHE 52 HB2 0.09 -0.10 0.08 -0.04 3.15 3.17 2h59A1 PHE 52 HB3 0.11 0.21 0.10 -0.04 3.06 3.44 2h59A1 PHE 52 HD2 0.17 0.03 -0.08 -0.04 7.28 7.36 2h59A1 PHE 52 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 2h59A1 PHE 52 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 2h59A1 PHE 53 H 0.12 0.44 -0.23 -0.55 8.34 8.12 2h59A1 PHE 53 HA -0.18 0.03 0.39 -0.75 4.62 4.11 2h59A1 PHE 53 HB2 -0.74 0.03 0.03 -0.04 3.15 2.42 2h59A1 PHE 53 HB3 -0.87 0.06 0.13 -0.04 3.06 2.34 2h59A1 PHE 53 HD2 -1.00 -0.01 -0.02 -0.04 7.28 6.22 2h59A1 PHE 53 HE2 -0.55 -0.01 -0.02 -0.04 7.38 6.76 2h59A1 PHE 53 HZ -0.10 0.09 -0.06 -0.04 7.32 7.21 2h59A1 TYR 54 H -0.09 0.54 -0.04 -0.55 8.29 8.15 2h59A1 TYR 54 HA -0.45 0.02 0.45 -0.75 4.56 3.83 2h59A1 TYR 54 HB2 -0.09 0.06 0.16 -0.04 3.06 3.16 2h59A1 TYR 54 HB3 -0.12 -0.03 0.04 -0.04 2.98 2.83 2h59A1 TYR 54 HD2 -0.07 -0.00 0.00 -0.04 7.15 7.04 2h59A1 TYR 54 HE2 0.05 -0.04 -0.01 -0.04 6.85 6.81 2h59A1 SER 55 H -0.14 0.66 -0.10 -0.55 8.46 8.33 2h59A1 SER 55 HA -0.30 -0.01 0.41 -0.75 4.49 3.84 2h59A1 SER 55 HB2 -0.37 -0.01 0.09 -0.04 3.95 3.62 2h59A1 SER 55 HB3 -0.88 -0.07 -0.05 -0.04 3.93 2.89 2h59A1 HIS 56 H -0.42 0.44 -0.42 -0.55 8.41 7.46 2h59A1 HIS 56 HA -0.22 0.11 0.79 -0.75 4.63 4.55 2h59A1 HIS 56 HB2 -1.19 0.08 0.16 -0.04 3.26 2.27 2h59A1 HIS 56 HB3 -0.37 -0.12 0.13 -0.04 3.20 2.80 2h59A1 HIS 56 HD2 -0.37 -0.05 -0.06 -0.04 6.97 6.44 2h59A1 HIS 56 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 2h59A1 PRO 57 HA -0.33 0.05 0.48 -0.51 4.44 4.14 2h59A1 PRO 57 HB2 0.02 -0.00 0.05 -0.04 2.28 2.31 2h59A1 PRO 57 HB3 -0.65 0.07 0.15 -0.04 2.02 1.54 2h59A1 PRO 57 HG2 -0.08 -0.07 0.10 -0.04 2.03 1.94 2h59A1 PRO 57 HG3 -0.22 0.05 0.10 -0.04 2.03 1.93 2h59A1 PRO 57 HD2 -0.15 0.09 0.04 -0.04 3.68 3.62 2h59A1 PRO 57 HD3 -0.31 0.35 -0.18 -0.04 3.65 3.48 2h59A1 GLU 58 H 0.02 0.17 -0.10 -0.55 8.60 8.14 2h59A1 GLU 58 HA 0.19 0.22 0.29 -0.75 4.29 4.24 2h59A1 GLU 58 HB2 0.07 0.04 0.03 -0.04 2.09 2.19 2h59A1 GLU 58 HB3 0.05 -0.02 0.03 -0.04 1.99 2.00 2h59A1 GLU 58 HG2 0.05 0.05 -0.27 -0.04 2.34 2.14 2h59A1 GLU 58 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 2h59A1 GLU 59 H 0.04 0.33 -0.60 -0.55 8.60 7.83 2h59A1 GLU 59 HA 0.15 0.05 0.57 -0.75 4.29 4.30 2h59A1 GLU 59 HB2 -0.06 0.40 0.20 -0.04 2.09 2.59 2h59A1 GLU 59 HB3 0.36 -0.07 0.01 -0.04 1.99 2.25 2h59A1 GLU 59 HG2 0.05 -0.06 -0.05 -0.04 2.34 2.24 2h59A1 GLU 59 HG3 -0.07 0.02 0.03 -0.04 2.34 2.28 2h59A1 PHE 60 H 0.26 0.32 0.14 -0.55 8.34 8.51 2h59A1 PHE 60 HA 0.14 0.00 0.59 -0.75 4.62 4.60 2h59A1 PHE 60 HB2 0.27 0.04 0.17 -0.04 3.15 3.60 2h59A1 PHE 60 HB3 0.10 0.10 0.25 -0.04 3.06 3.48 2h59A1 PHE 60 HD2 -0.39 0.15 -0.02 -0.04 7.28 6.98 2h59A1 PHE 60 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.20 2h59A1 PHE 60 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.23 2h59A1 TYR 61 H 0.29 0.57 -0.03 -0.55 8.29 8.56 2h59A1 TYR 61 HA -0.03 -0.06 0.38 -0.75 4.56 4.09 2h59A1 TYR 61 HB2 0.17 0.13 0.12 -0.04 3.06 3.43 2h59A1 TYR 61 HB3 0.15 0.06 0.07 -0.04 2.98 3.21 2h59A1 TYR 61 HD2 0.27 -0.03 -0.02 -0.04 7.15 7.33 2h59A1 TYR 61 HE2 0.51 0.00 0.01 -0.04 6.85 7.33 2h59A1 ARG 62 H 0.15 0.33 -0.41 -0.55 8.46 7.97 2h59A1 ARG 62 HA 0.07 0.06 0.58 -0.75 4.34 4.29 2h59A1 ARG 62 HB2 0.12 0.18 0.23 -0.04 1.90 2.38 2h59A1 ARG 62 HB3 0.15 0.12 0.23 -0.04 1.80 2.25 2h59A1 ARG 62 HG2 0.12 -0.05 -0.06 -0.04 1.67 1.64 2h59A1 ARG 62 HG3 0.08 -0.01 0.09 -0.04 1.67 1.79 2h59A1 ARG 62 HD2 0.09 -0.00 0.03 -0.04 3.22 3.29 2h59A1 ARG 62 HD3 0.13 -0.02 0.02 -0.04 3.22 3.31 2h59A1 PHE 63 H 0.07 0.50 0.04 -0.55 8.34 8.40 2h59A1 PHE 63 HA -0.29 0.01 0.51 -0.75 4.62 4.09 2h59A1 PHE 63 HB2 -0.41 -0.04 0.16 -0.04 3.15 2.82 2h59A1 PHE 63 HB3 -0.48 0.22 0.29 -0.04 3.06 3.05 2h59A1 PHE 63 HD2 -1.64 0.06 -0.03 -0.04 7.28 5.63 2h59A1 PHE 63 HE2 -0.36 0.01 -0.09 -0.04 7.38 6.89 2h59A1 PHE 63 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 2h59A1 ALA 64 H -0.49 0.68 -0.10 -0.55 8.40 7.94 2h59A1 ALA 64 HA -0.93 -0.10 0.25 -0.75 4.34 2.81 2h59A1 ALA 64 HB3 -0.84 0.06 0.05 -0.04 1.41 0.63 2h59A1 LYS 65 H -0.29 0.45 -0.43 -0.55 8.42 7.59 2h59A1 LYS 65 HA -0.04 -0.03 0.47 -0.75 4.32 3.98 2h59A1 LYS 65 HB2 -0.03 0.06 0.06 -0.04 1.87 1.92 2h59A1 LYS 65 HB3 0.05 -0.05 0.10 -0.04 1.79 1.86 2h59A1 LYS 65 HG2 -0.02 0.22 0.20 -0.04 1.46 1.82 2h59A1 LYS 65 HG3 0.05 -0.02 0.12 -0.04 1.46 1.58 2h59A1 LYS 65 HD2 0.15 -0.01 0.04 -0.04 1.69 1.83 2h59A1 LYS 65 HD3 0.41 -0.12 0.02 -0.04 1.68 1.95 2h59A1 LYS 65 HE2 0.20 0.01 0.01 -0.04 2.99 3.18 2h59A1 LYS 65 HE3 0.35 -0.01 0.02 -0.04 2.99 3.31 2h59A1 GLU 66 H -0.35 0.44 -0.04 -0.55 8.60 8.11 2h59A1 GLU 66 HA -0.12 0.18 0.98 -0.75 4.29 4.58 2h59A1 GLY 67 H -0.91 0.54 0.08 -0.55 8.43 7.59 2h59A1 GLY 67 HA2 -0.37 0.13 0.38 -0.51 4.01 3.65 2h59A1 GLY 67 HA3 -1.30 -0.04 0.22 -0.51 4.01 2.38 2h59A1 ILE 68 H -0.47 0.36 -0.12 -0.55 8.25 7.47 2h59A1 ILE 68 HA -0.07 0.13 0.98 -0.75 4.18 4.47 2h59A1 ILE 68 HB -0.50 0.04 0.13 -0.04 1.89 1.52 2h59A1 ILE 68 HG12 0.15 -0.02 -0.08 -0.04 1.49 1.49 2h59A1 ILE 68 HG13 -0.18 -0.05 -0.61 -0.04 1.21 0.33 2h59A1 ILE 68 HG23 0.16 -0.01 -0.16 -0.04 0.93 0.88 2h59A1 ILE 68 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.88 2h59A1 PHE 69 H -0.38 0.65 0.21 -0.55 8.34 8.27 2h59A1 PHE 69 HA 0.03 -0.01 0.26 -0.75 4.62 4.14 2h59A1 PHE 69 HB2 -0.04 0.16 0.12 -0.04 3.15 3.35 2h59A1 PHE 69 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 2h59A1 PHE 69 HD2 0.04 0.00 -0.06 -0.04 7.28 7.22 2h59A1 PHE 69 HE2 0.17 0.04 -0.07 -0.04 7.38 7.48 2h59A1 PHE 69 HZ 0.21 -0.00 -0.11 -0.04 7.32 7.37 2h59A1 PRO 70 HA 0.03 0.05 0.45 -0.51 4.44 4.46 2h59A1 PRO 70 HB2 -0.03 0.03 -0.14 -0.04 2.28 2.10 2h59A1 PRO 70 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 2h59A1 PRO 70 HG2 -0.07 0.26 0.02 -0.04 2.03 2.20 2h59A1 PRO 70 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2h59A1 PRO 70 HD2 -0.10 -0.10 -0.51 -0.04 3.68 2.93 2h59A1 PRO 70 HD3 0.01 0.24 0.01 -0.04 3.65 3.87 2h59A1 MET 71 H 0.02 0.49 -0.48 -0.55 8.47 7.95 2h59A1 MET 71 HA -0.00 0.00 0.38 -0.75 4.52 4.14 2h59A1 MET 71 HB2 0.06 0.15 0.03 -0.04 2.15 2.35 2h59A1 MET 71 HB3 0.02 -0.12 -0.00 -0.04 2.03 1.88 2h59A1 MET 71 HG2 -0.01 -0.08 0.01 -0.04 2.63 2.51 2h59A1 MET 71 HG3 -0.01 0.16 0.02 -0.04 2.56 2.70 2h59A1 MET 71 HE3 0.05 0.03 0.06 -0.04 2.10 2.20 2h59A1 LEU 72 H 0.06 0.52 -0.34 -0.55 8.37 8.07 2h59A1 LEU 72 HA 0.03 0.02 0.41 -0.75 4.35 4.06 2h59A1 LEU 72 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 2h59A1 LEU 72 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 2h59A1 LEU 72 HG 0.12 0.08 0.06 -0.04 1.64 1.86 2h59A1 LEU 72 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2h59A1 LEU 72 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.84 2h59A1 GLN 73 H 0.01 0.44 -0.28 -0.55 8.47 8.09 2h59A1 GLN 73 HA -0.00 0.09 0.63 -0.75 4.36 4.33 2h59A1 ALA 74 H -0.01 0.20 -0.30 -0.55 8.40 7.74 2h59A1 ALA 74 HA -0.02 0.09 0.51 -0.75 4.34 4.17 2h59A1 ALA 74 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 2h59A1 LYS 75 H -0.02 0.21 0.23 -0.55 8.42 8.29 2h59A1 LYS 75 HA -0.05 0.21 0.87 -0.75 4.32 4.59 2h59A1 LYS 75 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 2h59A1 LYS 75 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 2h59A1 LYS 75 HG2 -0.02 0.05 -0.06 -0.04 1.46 1.38 2h59A1 LYS 75 HG3 -0.02 0.10 -0.46 -0.04 1.46 1.04 2h59A1 LYS 75 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2h59A1 LYS 75 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 2h59A1 LYS 75 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2h59A1 LYS 75 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 2h59A1 PRO 76 HA -0.27 -0.10 0.33 -0.51 4.44 3.89 2h59A1 PRO 76 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.23 2h59A1 PRO 76 HB3 -0.13 -0.03 0.08 -0.04 2.02 1.90 2h59A1 PRO 76 HG2 -0.05 0.15 -0.16 -0.04 2.03 1.93 2h59A1 PRO 76 HG3 -0.14 0.04 -0.04 -0.04 2.03 1.84 2h59A1 PRO 76 HD2 -0.04 0.13 0.14 -0.04 3.68 3.87 2h59A1 PRO 76 HD3 -0.08 0.19 0.17 -0.04 3.65 3.89 2h59A1 ASN 77 H 0.61 -0.03 0.19 -0.55 8.53 8.75 2h59A1 ASN 77 HA 0.06 0.37 0.85 -0.75 4.76 5.29 2h59A1 ASN 77 HB2 0.03 -0.11 0.16 -0.04 2.88 2.92 2h59A1 ASN 77 HB3 0.07 0.22 -0.09 -0.04 2.79 2.95 2h59A1 ASN 77 HD21 -0.06 0.63 0.23 -0.04 7.03 7.78 2h59A1 ASN 77 HD22 0.10 0.03 -0.04 -0.04 7.74 7.78 2h59A1 LEU 78 H 0.03 0.20 0.14 -0.55 8.37 8.19 2h59A1 LEU 78 HA 0.03 0.17 0.24 -0.75 4.35 4.04 2h59A1 LEU 78 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 2h59A1 LEU 78 HB3 0.01 -0.05 0.07 -0.04 1.64 1.62 2h59A1 LEU 78 HG 0.00 -0.05 -0.01 -0.04 1.64 1.54 2h59A1 LEU 78 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 2h59A1 LEU 78 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 2h59A1 ALA 79 H -0.02 0.04 -0.25 -0.55 8.40 7.62 2h59A1 ALA 79 HA 0.02 0.13 0.55 -0.75 4.34 4.28 2h59A1 ALA 79 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27 2h59A1 HIS 80 H -0.05 0.14 -0.18 -0.55 8.41 7.78 2h59A1 HIS 80 HA 0.11 0.01 0.38 -0.75 4.63 4.38 2h59A1 HIS 80 HB2 -0.01 0.15 0.13 -0.04 3.26 3.49 2h59A1 HIS 80 HB3 0.01 0.10 -0.01 -0.04 3.20 3.25 2h59A1 HIS 80 HD2 -0.81 -0.06 -0.21 -0.04 6.97 5.84 2h59A1 HIS 80 HE1 -0.08 0.09 -0.00 -0.04 7.75 7.71 2h59A1 VAL 81 H 0.11 0.36 -0.20 -0.55 8.24 7.96 2h59A1 VAL 81 HA 0.07 0.15 0.33 -0.75 4.13 3.93 2h59A1 VAL 81 HB 0.04 0.02 0.10 -0.04 2.12 2.24 2h59A1 VAL 81 HG13 0.03 0.02 -0.09 -0.04 0.97 0.88 2h59A1 VAL 81 HG23 0.05 0.06 -0.08 -0.04 0.95 0.94 2h59A1 LEU 82 H 0.05 0.55 -0.12 -0.55 8.37 8.30 2h59A1 LEU 82 HA 0.03 0.05 0.35 -0.75 4.35 4.02 2h59A1 LEU 82 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2h59A1 LEU 82 HB3 0.05 0.06 0.16 -0.04 1.64 1.87 2h59A1 LEU 82 HG 0.06 0.01 -0.35 -0.04 1.64 1.33 2h59A1 LEU 82 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.85 2h59A1 LEU 82 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.80 2h59A1 LEU 83 H 0.09 0.42 -0.28 -0.55 8.37 8.05 2h59A1 LEU 83 HA 0.07 0.05 0.32 -0.75 4.35 4.04 2h59A1 LEU 83 HB2 0.14 0.07 0.06 -0.04 1.64 1.88 2h59A1 LEU 83 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.54 2h59A1 LEU 83 HG 0.09 0.29 0.06 -0.04 1.64 2.05 2h59A1 LEU 83 HD13 0.10 -0.05 -0.07 -0.04 0.93 0.87 2h59A1 LEU 83 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.81 2h59A1 ALA 84 H 0.09 0.49 -0.19 -0.55 8.40 8.24 2h59A1 ALA 84 HA 0.05 -0.06 0.40 -0.75 4.34 3.97 2h59A1 ALA 84 HB3 0.06 0.02 -0.15 -0.04 1.41 1.30 2h59A1 LYS 85 H 0.04 0.53 -0.18 -0.55 8.42 8.25 2h59A1 LYS 85 HA 0.02 0.05 0.50 -0.75 4.32 4.14 2h59A1 LYS 85 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 2h59A1 LYS 85 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 2h59A1 LYS 85 HG2 0.03 0.23 0.03 -0.04 1.46 1.71 2h59A1 LYS 85 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.32 2h59A1 LYS 85 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2h59A1 LYS 85 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 2h59A1 LYS 85 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2h59A1 LYS 85 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2h59A1 LEU 86 H 0.04 0.61 -0.08 -0.55 8.37 8.39 2h59A1 LEU 86 HA 0.03 0.13 0.45 -0.75 4.35 4.21 2h59A1 LEU 86 HB2 0.06 -0.00 0.02 -0.04 1.64 1.68 2h59A1 LEU 86 HB3 0.05 -0.01 -0.21 -0.04 1.64 1.42 2h59A1 LEU 86 HG 0.05 0.11 -0.05 -0.04 1.64 1.72 2h59A1 LEU 86 HD13 0.14 -0.04 -0.18 -0.04 0.93 0.82 2h59A1 LEU 86 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.74 2h59A1 GLU 87 H 0.03 0.51 -0.26 -0.55 8.60 8.34 2h59A1 GLU 87 HA 0.01 0.18 0.54 -0.75 4.29 4.27 2h59A1 GLU 87 HB2 0.01 -0.07 0.04 -0.04 2.09 2.04 2h59A1 GLU 87 HB3 0.02 0.14 0.18 -0.04 1.99 2.29 2h59A1 GLU 87 HG2 0.01 0.05 -0.17 -0.04 2.34 2.19 2h59A1 GLU 87 HG3 0.01 0.14 0.05 -0.04 2.34 2.50 2h59A1 GLU 88 H 0.02 0.43 -0.18 -0.55 8.60 8.32 2h59A1 GLU 88 HA 0.01 -0.01 0.41 -0.75 4.29 3.94 2h59A1 GLU 88 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 2h59A1 GLU 88 HB3 0.01 0.12 0.10 -0.04 1.99 2.18 2h59A1 GLU 88 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 2h59A1 GLU 88 HG3 0.01 -0.05 0.07 -0.04 2.34 2.34 2h59A1 LYS 89 H 0.01 0.38 -0.30 -0.55 8.42 7.96 2h59A1 LYS 89 HA 0.00 0.05 0.55 -0.75 4.32 4.17 2h59A1 LYS 89 HB2 0.01 0.03 0.11 -0.04 1.87 1.97 2h59A1 LYS 89 HB3 -0.00 -0.00 0.12 -0.04 1.79 1.86 2h59A1 LYS 89 HG2 0.00 -0.08 -0.04 -0.04 1.46 1.31 2h59A1 LYS 89 HG3 0.01 0.10 0.03 -0.04 1.46 1.56 2h59A1 LYS 89 HD2 0.00 -0.04 -0.30 -0.04 1.69 1.31 2h59A1 LYS 89 HD3 -0.00 0.11 -0.05 -0.04 1.68 1.70 2h59A1 LYS 89 HE2 -0.00 0.12 -0.15 -0.04 2.99 2.92 2h59A1 LYS 89 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2h59A1 GLY 90 H 0.01 0.44 -0.58 -0.55 8.43 7.76 2h59A1 GLY 90 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 2h59A1 GLY 90 HA3 -0.00 0.01 0.49 -0.51 4.01 4.00 2h59A1 LEU 91 H 0.01 0.57 -0.04 -0.55 8.37 8.36 2h59A1 LEU 91 HA -0.01 0.26 0.74 -0.75 4.35 4.59 2h59A1 LEU 91 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 2h59A1 LEU 91 HB3 -0.00 -0.10 0.03 -0.04 1.64 1.52 2h59A1 LEU 91 HG -0.01 0.11 -0.23 -0.04 1.64 1.48 2h59A1 LEU 91 HD13 -0.01 -0.04 -0.00 -0.04 0.93 0.83 2h59A1 LEU 91 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 2h59A1 ILE 92 H 0.01 0.26 -0.14 -0.55 8.25 7.84 2h59A1 ILE 92 HA 0.02 0.15 0.28 -0.75 4.18 3.86 2h59A1 ILE 92 HB 0.03 -0.07 -0.15 -0.04 1.89 1.65 2h59A1 ILE 92 HG12 0.06 0.07 -0.04 -0.04 1.49 1.54 2h59A1 ILE 92 HG13 0.05 0.02 -0.73 -0.04 1.21 0.52 2h59A1 ILE 92 HG23 0.02 -0.08 -0.13 -0.04 0.93 0.70 2h59A1 ILE 92 HD13 0.09 -0.04 -0.15 -0.04 0.88 0.73 2h59A1 GLU 93 H 0.01 0.68 0.29 -0.55 8.60 9.03 2h59A1 GLU 93 HA 0.00 0.14 0.60 -0.75 4.29 4.27 2h59A1 GLU 93 HB2 0.00 0.02 0.09 -0.04 2.09 2.17 2h59A1 GLU 93 HB3 -0.00 0.00 0.10 -0.04 1.99 2.05 2h59A1 GLU 93 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2h59A1 GLU 93 HG3 -0.00 -0.07 -0.23 -0.04 2.34 1.99 2h59A1 ALA 94 H -0.00 0.25 0.21 -0.55 8.40 8.31 2h59A1 ALA 94 HA -0.02 0.20 0.77 -0.75 4.34 4.54 2h59A1 ALA 94 HB3 -0.02 0.01 -0.15 -0.04 1.41 1.21 2h59A1 VAL 95 H -0.06 0.76 0.34 -0.55 8.24 8.73 2h59A1 VAL 95 HA -0.10 0.13 0.88 -0.75 4.13 4.29 2h59A1 VAL 95 HB -0.20 -0.01 0.13 -0.04 2.12 1.99 2h59A1 VAL 95 HG13 -0.73 -0.04 -0.20 -0.04 0.97 -0.04 2h59A1 VAL 95 HG23 -0.13 0.02 -0.13 -0.04 0.95 0.66 2h59A1 ILE 96 H -0.06 0.90 0.35 -0.55 8.25 8.89 2h59A1 ILE 96 HA -0.04 0.13 0.99 -0.75 4.18 4.51 2h59A1 ILE 96 HB -0.03 0.02 0.35 -0.04 1.89 2.19 2h59A1 ILE 96 HG12 -0.02 -0.01 0.00 -0.04 1.49 1.42 2h59A1 ILE 96 HG13 -0.03 -0.04 -0.16 -0.04 1.21 0.95 2h59A1 ILE 96 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.83 2h59A1 ILE 96 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 2h59A1 THR 97 H -0.02 0.71 0.32 -0.55 8.28 8.74 2h59A1 THR 97 HA 0.02 0.21 1.29 -0.75 4.39 5.16 2h59A1 THR 97 HB 0.04 0.04 -0.17 -0.04 4.32 4.19 2h59A1 THR 97 HG23 0.09 0.04 -0.05 -0.04 1.22 1.26 2h59A1 GLN 98 H 0.02 0.55 0.32 -0.55 8.47 8.81 2h59A1 GLN 98 HA -0.06 0.11 0.70 -0.75 4.36 4.36 2h59A1 GLN 98 HB2 -0.01 -0.05 0.25 -0.04 2.15 2.29 2h59A1 GLN 98 HB3 -0.08 -0.01 0.19 -0.04 2.02 2.08 2h59A1 GLN 98 HG2 -0.07 0.02 0.03 -0.04 2.40 2.35 2h59A1 GLN 98 HG3 -0.03 0.07 0.01 -0.04 2.39 2.40 2h59A1 GLN 98 HE21 -0.07 -0.15 0.03 -0.04 6.97 6.74 2h59A1 GLN 98 HE22 -0.09 0.07 0.03 -0.04 7.69 7.66 2h59A1 ASN 99 H 0.05 0.00 -0.11 -0.55 8.53 7.93 2h59A1 ASN 99 HA 0.03 0.18 0.53 -0.75 4.76 4.76 2h59A1 ASN 99 HB2 0.09 -0.02 -0.03 -0.04 2.88 2.87 2h59A1 ASN 99 HB3 0.04 -0.08 -0.04 -0.04 2.79 2.68 2h59A1 ASN 99 HD21 0.06 0.27 -0.22 -0.04 7.03 7.10 2h59A1 ASN 99 HD22 0.06 -0.04 -0.13 -0.04 7.74 7.60 2h59A1 ILE 100 H 0.03 0.20 0.13 -0.55 8.25 8.06 2h59A1 ILE 100 HA 0.00 0.39 0.76 -0.75 4.18 4.57 2h59A1 ILE 100 HB 0.00 -0.13 -0.13 -0.04 1.89 1.59 2h59A1 ILE 100 HG12 0.04 -0.02 0.02 -0.04 1.49 1.48 2h59A1 ILE 100 HG13 0.05 0.00 -0.18 -0.04 1.21 1.03 2h59A1 ILE 100 HG23 -0.09 0.05 -0.35 -0.04 0.93 0.50 2h59A1 ILE 100 HD13 0.07 0.03 -0.12 -0.04 0.88 0.82 2h59A1 ASP 101 H 0.02 0.01 -0.20 -0.55 8.40 7.69 2h59A1 ASP 101 HA 0.02 0.20 0.05 -0.75 4.63 4.16 2h59A1 ASP 101 HB2 -0.03 0.21 0.09 -0.04 2.71 2.94 2h59A1 ASP 101 HB3 0.00 0.06 0.05 -0.04 2.70 2.78 2h59A1 ARG 102 H 0.02 0.10 -0.45 -0.55 8.46 7.56 2h59A1 ARG 102 HA 0.02 -0.03 0.25 -0.75 4.34 3.82 2h59A1 ARG 102 HB2 0.00 0.28 -0.14 -0.04 1.90 2.01 2h59A1 ARG 102 HB3 0.00 -0.00 0.18 -0.04 1.80 1.94 2h59A1 ARG 102 HG2 0.03 0.01 -0.01 -0.04 1.67 1.65 2h59A1 ARG 102 HG3 0.03 0.01 -0.02 -0.04 1.67 1.65 2h59A1 ARG 102 HD2 0.02 0.07 0.02 -0.04 3.22 3.29 2h59A1 ARG 102 HD3 0.03 -0.09 0.06 -0.04 3.22 3.17 2h59A1 LEU 103 H -0.12 -0.03 -0.55 -0.55 8.37 7.12 2h59A1 LEU 103 HA -0.21 0.26 0.29 -0.75 4.35 3.93 2h59A1 LEU 103 HB2 -0.55 -0.13 -0.07 -0.04 1.64 0.85 2h59A1 LEU 103 HB3 -1.02 -0.04 -0.07 -0.04 1.64 0.48 2h59A1 LEU 103 HG -0.14 0.02 -0.15 -0.04 1.64 1.33 2h59A1 LEU 103 HD13 -0.11 0.00 -0.16 -0.04 0.93 0.62 2h59A1 LEU 103 HD23 -0.15 0.05 -0.30 -0.04 0.89 0.45 2h59A1 HIS 104 H -0.09 -0.01 -0.26 -0.55 8.41 7.50 2h59A1 HIS 104 HA 0.08 0.11 0.43 -0.75 4.63 4.50 2h59A1 HIS 104 HB2 0.04 -0.04 -0.05 -0.04 3.26 3.16 2h59A1 HIS 104 HB3 0.05 0.09 -0.14 -0.04 3.20 3.17 2h59A1 HIS 104 HD2 0.06 -0.02 -0.09 -0.04 6.97 6.87 2h59A1 HIS 104 HE1 0.03 0.03 -0.10 -0.04 7.75 7.67 2h59A1 GLN 105 H 0.08 0.01 -0.24 -0.55 8.47 7.77 2h59A1 GLN 105 HA 0.05 0.31 0.50 -0.75 4.36 4.46 2h59A1 GLN 105 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 2h59A1 GLN 105 HB3 0.02 0.08 -0.02 -0.04 2.02 2.07 2h59A1 GLN 105 HG2 0.03 0.06 0.01 -0.04 2.40 2.45 2h59A1 GLN 105 HG3 0.04 0.10 -0.05 -0.04 2.39 2.44 2h59A1 GLN 105 HE21 0.04 -0.07 -0.04 -0.04 6.97 6.86 2h59A1 GLN 105 HE22 0.03 0.10 -0.01 -0.04 7.69 7.77 2h59A1 ARG 106 H -0.02 0.44 -0.11 -0.55 8.46 8.21 2h59A1 ARG 106 HA -0.01 0.09 0.52 -0.75 4.34 4.19 2h59A1 ARG 106 HB2 -0.08 -0.03 0.10 -0.04 1.90 1.84 2h59A1 ARG 106 HB3 -0.04 0.02 0.06 -0.04 1.80 1.80 2h59A1 ARG 106 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 2h59A1 ARG 106 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 2h59A1 ARG 106 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.12 2h59A1 ARG 106 HD3 -0.05 0.00 -0.09 -0.04 3.22 3.04 2h59A1 ALA 107 H -0.02 0.21 -0.45 -0.55 8.40 7.60 2h59A1 ALA 107 HA 0.01 0.09 0.55 -0.75 4.34 4.24 2h59A1 ALA 107 HB3 0.07 -0.03 -0.05 -0.04 1.41 1.35 2h59A1 GLY 108 H 0.03 0.42 -0.53 -0.55 8.43 7.79 2h59A1 GLY 108 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 2h59A1 GLY 108 HA3 0.03 0.12 0.75 -0.51 4.01 4.40 2h59A1 SER 109 H 0.06 0.48 0.06 -0.55 8.46 8.52 2h59A1 SER 109 HA 0.04 0.09 0.41 -0.75 4.49 4.28 2h59A1 SER 109 HB2 0.09 -0.10 -0.30 -0.04 3.95 3.60 2h59A1 SER 109 HB3 0.02 -0.06 -0.24 -0.04 3.93 3.61 2h59A1 LYS 110 H 0.02 0.11 0.14 -0.55 8.42 8.14 2h59A1 LYS 110 HA 0.01 0.19 0.77 -0.75 4.32 4.55 2h59A1 LYS 110 HB2 0.01 0.01 0.11 -0.04 1.87 1.95 2h59A1 LYS 110 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 2h59A1 LYS 110 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 2h59A1 LYS 110 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2h59A1 LYS 110 HD2 0.01 -0.07 -0.00 -0.04 1.69 1.59 2h59A1 LYS 110 HD3 0.01 0.07 -0.24 -0.04 1.68 1.49 2h59A1 LYS 110 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 2h59A1 LYS 110 HE3 0.01 0.10 -0.02 -0.04 2.99 3.05 2h59A1 LYS 111 H 0.00 0.12 0.02 -0.55 8.42 8.00 2h59A1 LYS 111 HA -0.00 0.18 0.79 -0.75 4.32 4.54 2h59A1 LYS 111 HB2 -0.00 0.05 0.06 -0.04 1.87 1.93 2h59A1 LYS 111 HB3 -0.01 0.09 0.33 -0.04 1.79 2.16 2h59A1 LYS 111 HG2 -0.01 -0.15 -0.03 -0.04 1.46 1.22 2h59A1 LYS 111 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2h59A1 LYS 111 HD2 -0.00 0.02 0.04 -0.04 1.69 1.71 2h59A1 LYS 111 HD3 -0.01 0.21 0.01 -0.04 1.68 1.85 2h59A1 LYS 111 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 2h59A1 LYS 111 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 2h59A1 VAL 112 H -0.00 0.38 0.02 -0.55 8.24 8.09 2h59A1 VAL 112 HA -0.05 0.24 0.92 -0.75 4.13 4.49 2h59A1 VAL 112 HB 0.02 0.05 0.02 -0.04 2.12 2.16 2h59A1 VAL 112 HG13 0.02 -0.05 -0.21 -0.04 0.97 0.69 2h59A1 VAL 112 HG23 0.02 -0.01 -0.43 -0.04 0.95 0.48 2h59A1 ILE 113 H -0.03 0.78 0.35 -0.55 8.25 8.79 2h59A1 ILE 113 HA -0.01 0.15 0.85 -0.75 4.18 4.41 2h59A1 ILE 113 HB -0.02 -0.04 0.25 -0.04 1.89 2.03 2h59A1 ILE 113 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 2h59A1 ILE 113 HG13 -0.02 -0.01 -0.27 -0.04 1.21 0.87 2h59A1 ILE 113 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2h59A1 ILE 113 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.67 2h59A1 GLU 114 H -0.01 0.23 0.10 -0.55 8.60 8.37 2h59A1 GLU 114 HA -0.00 0.13 0.69 -0.75 4.29 4.35 2h59A1 GLU 114 HB2 -0.00 0.00 0.18 -0.04 2.09 2.23 2h59A1 GLU 114 HB3 -0.01 0.10 0.12 -0.04 1.99 2.15 2h59A1 GLU 114 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 2h59A1 GLU 114 HG3 0.02 0.00 -0.18 -0.04 2.34 2.14 2h59A1 LEU 115 H -0.03 0.67 0.37 -0.55 8.37 8.83 2h59A1 LEU 115 HA -0.04 0.04 0.44 -0.75 4.35 4.04 2h59A1 LEU 115 HB2 -0.06 0.07 0.13 -0.04 1.64 1.74 2h59A1 LEU 115 HB3 -0.06 -0.04 0.07 -0.04 1.64 1.57 2h59A1 LEU 115 HG -0.03 0.07 -0.01 -0.04 1.64 1.62 2h59A1 LEU 115 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2h59A1 LEU 115 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.64 2h59A1 ALA 116 H -0.06 0.10 -0.29 -0.55 8.40 7.60 2h59A1 ALA 116 HA -0.14 0.23 0.89 -0.75 4.34 4.56 2h59A1 ALA 116 HB3 -0.17 -0.01 -0.06 -0.04 1.41 1.13 2h59A1 GLY 117 H -0.05 0.13 -0.21 -0.55 8.43 7.75 2h59A1 GLY 117 HA2 -0.03 0.00 0.30 -0.51 4.01 3.78 2h59A1 GLY 117 HA3 -0.05 0.31 0.74 -0.51 4.01 4.49 2h59A1 ASN 118 H -0.02 0.67 0.36 -0.55 8.53 8.99 2h59A1 ASN 118 HA 0.01 0.12 0.95 -0.75 4.76 5.09 2h59A1 ASN 118 HB2 0.03 -0.02 0.13 -0.04 2.88 2.98 2h59A1 ASN 118 HB3 0.01 0.03 -0.19 -0.04 2.79 2.61 2h59A1 ASN 118 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 2h59A1 ASN 118 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.68 2h59A1 VAL 119 H 0.05 0.55 0.26 -0.55 8.24 8.55 2h59A1 VAL 119 HA 0.10 0.10 0.27 -0.75 4.13 3.84 2h59A1 VAL 119 HB 0.08 -0.05 -0.07 -0.04 2.12 2.04 2h59A1 VAL 119 HG13 0.07 0.02 -0.11 -0.04 0.97 0.92 2h59A1 VAL 119 HG23 0.18 0.00 -0.06 -0.04 0.95 1.04 2h59A1 GLU 120 H 0.09 0.03 -0.30 -0.55 8.60 7.87 2h59A1 GLU 120 HA 0.18 0.11 0.42 -0.75 4.29 4.24 2h59A1 GLU 120 HB2 0.07 -0.03 0.07 -0.04 2.09 2.17 2h59A1 GLU 120 HB3 0.09 0.03 -0.04 -0.04 1.99 2.02 2h59A1 GLU 120 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 2h59A1 GLU 120 HG3 0.09 -0.08 0.10 -0.04 2.34 2.40 2h59A1 GLU 121 H 0.09 0.19 -0.08 -0.55 8.60 8.26 2h59A1 GLU 121 HA 0.23 0.22 0.84 -0.75 4.29 4.82 2h59A1 GLU 121 HB2 0.08 -0.01 0.12 -0.04 2.09 2.24 2h59A1 GLU 121 HB3 0.14 0.09 -0.00 -0.04 1.99 2.17 2h59A1 GLU 121 HG2 0.09 0.07 -0.04 -0.04 2.34 2.42 2h59A1 GLU 121 HG3 0.08 -0.16 -0.12 -0.04 2.34 2.11 2h59A1 TYR 122 H 0.37 0.57 0.39 -0.55 8.29 9.06 2h59A1 TYR 122 HA 0.19 0.20 0.86 -0.75 4.56 5.05 2h59A1 TYR 122 HB2 0.22 -0.01 -0.28 -0.04 3.06 2.96 2h59A1 TYR 122 HB3 0.18 -0.02 -0.15 -0.04 2.98 2.95 2h59A1 TYR 122 HD2 0.22 -0.03 -0.67 -0.04 7.15 6.63 2h59A1 TYR 122 HE2 0.48 0.10 -0.15 -0.04 6.85 7.24 2h59A1 TYR 123 H 0.08 0.61 0.24 -0.55 8.29 8.67 2h59A1 TYR 123 HA 0.32 0.24 0.49 -0.75 4.56 4.86 2h59A1 TYR 123 HB2 0.13 -0.01 -0.22 -0.04 3.06 2.92 2h59A1 TYR 123 HB3 0.13 0.08 -0.12 -0.04 2.98 3.03 2h59A1 TYR 123 HD2 0.09 0.06 -0.38 -0.04 7.15 6.88 2h59A1 TYR 123 HE2 0.05 -0.00 -0.14 -0.04 6.85 6.71 2h59A1 CYS 124 H 0.37 0.51 0.16 -0.55 8.50 8.99 2h59A1 CYS 124 HA 0.15 0.24 0.69 -0.75 4.58 4.90 2h59A1 CYS 124 HB2 0.29 0.04 0.11 -0.04 2.97 3.37 2h59A1 CYS 124 HB3 0.19 -0.27 0.06 -0.04 2.97 2.91 2h59A1 VAL 125 H 0.12 0.62 0.28 -0.55 8.24 8.72 2h59A1 VAL 125 HA 0.19 0.16 0.34 -0.75 4.13 4.06 2h59A1 VAL 125 HB 0.12 -0.06 0.10 -0.04 2.12 2.24 2h59A1 VAL 125 HG13 0.19 0.01 0.05 -0.04 0.97 1.18 2h59A1 VAL 125 HG23 0.25 0.11 0.00 -0.04 0.95 1.27 2h59A1 ARG 126 H 0.11 -0.09 -0.23 -0.55 8.46 7.71 2h59A1 ARG 126 HA 0.06 0.23 0.43 -0.75 4.34 4.31 2h59A1 ARG 126 HB2 0.07 -0.21 0.15 -0.04 1.90 1.87 2h59A1 ARG 126 HB3 0.05 0.10 -0.01 -0.04 1.80 1.89 2h59A1 ARG 126 HG2 0.03 0.06 -0.05 -0.04 1.67 1.67 2h59A1 ARG 126 HG3 0.04 -0.08 0.04 -0.04 1.67 1.63 2h59A1 ARG 126 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2h59A1 ARG 126 HD3 0.02 0.04 0.00 -0.04 3.22 3.24 2h59A1 CYS 127 H 0.10 -0.06 0.04 -0.55 8.50 8.03 2h59A1 CYS 127 HA 0.06 0.28 0.61 -0.75 4.58 4.78 2h59A1 CYS 127 HB2 0.05 0.11 0.12 -0.04 2.97 3.21 2h59A1 CYS 127 HB3 0.06 -0.01 0.06 -0.04 2.97 3.04 2h59A1 GLU 128 H 0.17 0.15 -0.52 -0.55 8.60 7.84 2h59A1 GLU 128 HA 0.30 0.31 0.20 -0.75 4.29 4.36 2h59A1 GLU 128 HB2 0.04 0.10 -0.21 -0.04 2.09 1.99 2h59A1 GLU 128 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 2h59A1 GLU 128 HG2 0.06 0.02 -0.07 -0.04 2.34 2.31 2h59A1 GLU 128 HG3 0.11 0.08 -0.24 -0.04 2.34 2.24 2h59A1 LYS 129 H 0.16 -0.15 -0.31 -0.55 8.42 7.57 2h59A1 LYS 129 HA 0.03 0.15 0.60 -0.75 4.32 4.35 2h59A1 LYS 129 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 2h59A1 LYS 129 HB3 0.21 -0.18 0.10 -0.04 1.79 1.88 2h59A1 LYS 129 HG2 -0.36 0.25 -0.17 -0.04 1.46 1.14 2h59A1 LYS 129 HG3 -0.09 0.07 0.08 -0.04 1.46 1.47 2h59A1 LYS 129 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 2h59A1 LYS 129 HD3 0.17 -0.22 0.06 -0.04 1.68 1.64 2h59A1 LYS 129 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.94 2h59A1 LYS 129 HE3 -0.57 0.07 0.00 -0.04 2.99 2.46 2h59A1 LYS 130 H -0.03 0.12 0.24 -0.55 8.42 8.19 2h59A1 LYS 130 HA 0.19 0.27 0.71 -0.75 4.32 4.73 2h59A1 LYS 130 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 2h59A1 LYS 130 HB3 0.06 0.03 0.11 -0.04 1.79 1.94 2h59A1 LYS 130 HG2 0.04 0.06 0.04 -0.04 1.46 1.56 2h59A1 LYS 130 HG3 0.02 0.05 0.16 -0.04 1.46 1.64 2h59A1 LYS 130 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 2h59A1 LYS 130 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 2h59A1 LYS 130 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2h59A1 LYS 130 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 2h59A1 TYR 131 H 0.29 0.69 0.27 -0.55 8.29 8.99 2h59A1 TYR 131 HA 0.07 0.10 0.73 -0.75 4.56 4.71 2h59A1 TYR 131 HB2 0.17 -0.05 -0.22 -0.04 3.06 2.91 2h59A1 TYR 131 HB3 0.04 0.07 -0.07 -0.04 2.98 2.99 2h59A1 TYR 131 HD2 0.07 -0.01 -0.21 -0.04 7.15 6.96 2h59A1 TYR 131 HE2 0.04 -0.07 -0.09 -0.04 6.85 6.69 2h59A1 THR 132 H 0.15 0.09 0.16 -0.55 8.28 8.14 2h59A1 THR 132 HA 0.17 0.35 0.94 -0.75 4.39 5.10 2h59A1 THR 132 HB 0.06 0.03 0.23 -0.04 4.32 4.60 2h59A1 THR 132 HG23 0.05 0.04 0.03 -0.04 1.22 1.30 2h59A1 VAL 133 H 0.15 0.45 0.28 -0.55 8.24 8.58 2h59A1 VAL 133 HA -0.26 0.09 0.43 -0.75 4.13 3.64 2h59A1 VAL 133 HB 0.36 0.21 0.18 -0.04 2.12 2.83 2h59A1 VAL 133 HG13 0.07 -0.00 0.06 -0.04 0.97 1.06 2h59A1 VAL 133 HG23 0.15 -0.00 -0.04 -0.04 0.95 1.01 2h59A1 GLU 134 H -0.02 0.09 -0.08 -0.55 8.60 8.04 2h59A1 GLU 134 HA -0.15 0.14 0.43 -0.75 4.29 3.95 2h59A1 GLU 134 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.02 2h59A1 GLU 134 HB3 -0.05 0.07 -0.01 -0.04 1.99 1.96 2h59A1 GLU 134 HG2 -0.03 0.07 0.01 -0.04 2.34 2.36 2h59A1 GLU 134 HG3 -0.05 0.05 0.01 -0.04 2.34 2.30 2h59A1 ASP 135 H -0.02 0.01 -0.28 -0.55 8.40 7.57 2h59A1 ASP 135 HA -0.02 0.09 0.48 -0.75 4.63 4.43 2h59A1 ASP 135 HB2 0.12 0.19 0.12 -0.04 2.71 3.10 2h59A1 ASP 135 HB3 0.18 0.04 -0.01 -0.04 2.70 2.87 2h59A1 VAL 136 H -0.22 0.36 -0.30 -0.55 8.24 7.53 2h59A1 VAL 136 HA -0.27 0.01 0.26 -0.75 4.13 3.37 2h59A1 VAL 136 HB -0.64 0.10 0.07 -0.04 2.12 1.61 2h59A1 VAL 136 HG13 -0.30 0.01 -0.22 -0.04 0.97 0.42 2h59A1 VAL 136 HG23 -0.45 0.01 -0.16 -0.04 0.95 0.31 2h59A1 ILE 137 H -0.40 0.54 -0.08 -0.55 8.25 7.76 2h59A1 ILE 137 HA -0.41 0.06 0.38 -0.75 4.18 3.46 2h59A1 ILE 137 HB -0.31 0.02 0.09 -0.04 1.89 1.65 2h59A1 ILE 137 HG12 -1.44 -0.01 0.00 -0.04 1.49 -0.00 2h59A1 ILE 137 HG13 -1.18 0.08 0.03 -0.04 1.21 0.10 2h59A1 ILE 137 HG23 -0.20 0.00 -0.15 -0.04 0.93 0.54 2h59A1 ILE 137 HD13 -0.38 -0.03 -0.09 -0.04 0.88 0.34 2h59A1 LYS 138 H -0.15 0.37 -0.32 -0.55 8.42 7.76 2h59A1 LYS 138 HA -0.08 0.06 0.54 -0.75 4.32 4.09 2h59A1 LYS 138 HB2 -0.07 0.06 0.13 -0.04 1.87 1.95 2h59A1 LYS 138 HB3 -0.07 0.11 0.16 -0.04 1.79 1.95 2h59A1 LYS 138 HG2 -0.04 -0.02 -0.12 -0.04 1.46 1.24 2h59A1 LYS 138 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.38 2h59A1 LYS 138 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 2h59A1 LYS 138 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 2h59A1 LYS 138 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2h59A1 LYS 138 HE3 -0.03 0.04 0.00 -0.04 2.99 2.96 2h59A1 LYS 139 H -0.12 0.52 0.00 -0.55 8.42 8.27 2h59A1 LYS 139 HA -0.07 -0.01 0.29 -0.75 4.32 3.77 2h59A1 LYS 139 HB2 -0.18 0.09 0.00 -0.04 1.87 1.74 2h59A1 LYS 139 HB3 -0.12 -0.06 0.06 -0.04 1.79 1.63 2h59A1 LYS 139 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.35 2h59A1 LYS 139 HG3 -0.16 0.15 -0.01 -0.04 1.46 1.40 2h59A1 LYS 139 HD2 -0.29 -0.08 -0.09 -0.04 1.69 1.20 2h59A1 LYS 139 HD3 -0.13 0.02 0.01 -0.04 1.68 1.55 2h59A1 LYS 139 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 2h59A1 LYS 139 HE3 -0.25 -0.10 -0.13 -0.04 2.99 2.48 2h59A1 LEU 140 H -0.12 0.28 -0.87 -0.55 8.37 7.12 2h59A1 LEU 140 HA -0.06 0.20 0.50 -0.75 4.35 4.25 2h59A1 LEU 140 HB2 -0.04 0.10 0.06 -0.04 1.64 1.71 2h59A1 LEU 140 HB3 0.03 -0.03 0.12 -0.04 1.64 1.72 2h59A1 LEU 140 HG -0.18 0.12 -0.12 -0.04 1.64 1.41 2h59A1 LEU 140 HD13 0.14 -0.04 -0.09 -0.04 0.93 0.91 2h59A1 LEU 140 HD23 -0.16 -0.01 -0.29 -0.04 0.89 0.39 2h59A1 GLU 141 H -0.05 0.88 -0.23 -0.55 8.60 8.65 2h59A1 GLU 141 HA -0.01 0.10 0.76 -0.75 4.29 4.38 2h59A1 GLU 141 HB2 -0.03 0.10 0.13 -0.04 2.09 2.24 2h59A1 GLU 141 HB3 -0.02 -0.10 0.14 -0.04 1.99 1.97 2h59A1 GLU 141 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 2h59A1 GLU 141 HG3 -0.05 0.23 0.13 -0.04 2.34 2.61 2h59A1 SER 142 H -0.03 0.30 -0.25 -0.55 8.46 7.93 2h59A1 SER 142 HA -0.01 0.14 0.77 -0.75 4.49 4.63 2h59A1 SER 142 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 2h59A1 SER 142 HB3 -0.02 -0.03 -0.23 -0.04 3.93 3.62 2h59A1 SER 143 H -0.02 0.30 -0.05 -0.55 8.46 8.15 2h59A1 SER 143 HA -0.01 0.02 0.59 -0.75 4.49 4.33 2h59A1 SER 143 HB2 -0.03 0.12 -0.19 -0.04 3.95 3.81 2h59A1 SER 143 HB3 -0.05 0.20 -0.14 -0.04 3.93 3.90 2h59A1 ASP 144 H -0.00 0.09 0.15 -0.55 8.40 8.09 2h59A1 ASP 144 HA 0.03 0.21 0.64 -0.75 4.63 4.75 2h59A1 ASP 144 HB2 0.02 -0.03 0.13 -0.04 2.71 2.78 2h59A1 ASP 144 HB3 0.05 -0.04 0.03 -0.04 2.70 2.70 2h59A1 VAL 145 H -0.02 0.13 0.02 -0.55 8.24 7.82 2h59A1 VAL 145 HA -0.04 0.22 0.76 -0.75 4.13 4.31 2h59A1 VAL 145 HB 0.02 0.09 -0.04 -0.04 2.12 2.15 2h59A1 VAL 145 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.84 2h59A1 VAL 145 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 2h59A1 PRO 146 HA -0.16 0.13 0.62 -0.51 4.44 4.52 2h59A1 PRO 146 HB2 -0.29 -0.04 -0.10 -0.04 2.28 1.81 2h59A1 PRO 146 HB3 -0.29 0.09 -0.01 -0.04 2.02 1.76 2h59A1 PRO 146 HG2 -0.23 0.03 0.06 -0.04 2.03 1.84 2h59A1 PRO 146 HG3 -0.63 0.05 -0.03 -0.04 2.03 1.38 2h59A1 PRO 146 HD2 -0.39 0.07 0.20 -0.04 3.68 3.52 2h59A1 PRO 146 HD3 -0.82 0.21 0.05 -0.04 3.65 3.04 2h59A1 LEU 147 H -0.11 0.21 0.13 -0.55 8.37 8.05 2h59A1 LEU 147 HA -0.04 0.28 0.80 -0.75 4.35 4.62 2h59A1 LEU 147 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2h59A1 LEU 147 HB3 -0.01 0.13 -0.16 -0.04 1.64 1.56 2h59A1 LEU 147 HG -0.01 0.10 -0.04 -0.04 1.64 1.65 2h59A1 LEU 147 HD13 -0.01 -0.03 -0.45 -0.04 0.93 0.40 2h59A1 LEU 147 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.76 2h59A1 CYS 148 H 0.02 0.35 -0.09 -0.55 8.50 8.23 2h59A1 CYS 148 HA 0.08 0.14 0.27 -0.75 4.58 4.32 2h59A1 CYS 148 HB2 0.17 -0.27 0.13 -0.04 2.97 2.97 2h59A1 CYS 148 HB3 0.29 0.09 0.08 -0.04 2.97 3.39 2h59A1 ASP 149 H 0.32 0.09 0.15 -0.55 8.40 8.41 2h59A1 ASP 149 HA 0.08 0.26 0.71 -0.75 4.63 4.93 2h59A1 ASP 149 HB2 0.11 -0.06 0.10 -0.04 2.71 2.82 2h59A1 ASP 149 HB3 0.07 0.07 0.08 -0.04 2.70 2.88 2h59A1 ASP 150 H 0.11 -0.12 0.02 -0.55 8.40 7.86 2h59A1 ASP 150 HA 0.04 0.28 0.72 -0.75 4.63 4.92 2h59A1 ASP 150 HB2 0.06 -0.16 0.13 -0.04 2.71 2.71 2h59A1 ASP 150 HB3 0.04 0.10 0.02 -0.04 2.70 2.82 2h59A1 CYS 151 H 0.08 -0.07 0.07 -0.55 8.50 8.03 2h59A1 CYS 151 HA 0.04 0.24 0.49 -0.75 4.58 4.60 2h59A1 CYS 151 HB2 0.05 0.03 0.06 -0.04 2.97 3.07 2h59A1 CYS 151 HB3 0.05 0.10 0.10 -0.04 2.97 3.18 2h59A1 ASN 152 H 0.06 -0.03 -0.53 -0.55 8.53 7.48 2h59A1 ASN 152 HA 0.03 0.31 0.17 -0.75 4.76 4.52 2h59A1 ASN 152 HB2 0.02 0.04 -0.20 -0.04 2.88 2.70 2h59A1 ASN 152 HB3 0.02 0.16 0.13 -0.04 2.79 3.05 2h59A1 ASN 152 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 2h59A1 ASN 152 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2h59A1 SER 153 H 0.05 -0.18 -0.44 -0.55 8.46 7.35 2h59A1 SER 153 HA 0.02 0.29 0.59 -0.75 4.49 4.63 2h59A1 SER 153 HB2 0.03 0.11 0.04 -0.04 3.95 4.09 2h59A1 SER 153 HB3 0.05 -0.18 0.09 -0.04 3.93 3.85 2h59A1 LEU 154 H 0.04 0.11 0.17 -0.55 8.37 8.14 2h59A1 LEU 154 HA 0.03 0.24 0.52 -0.75 4.35 4.38 2h59A1 LEU 154 HB2 0.00 0.03 0.15 -0.04 1.64 1.79 2h59A1 LEU 154 HB3 0.09 -0.10 0.13 -0.04 1.64 1.72 2h59A1 LEU 154 HG 0.17 0.08 -0.27 -0.04 1.64 1.57 2h59A1 LEU 154 HD13 0.07 0.03 0.09 -0.04 0.93 1.08 2h59A1 LEU 154 HD23 -0.39 0.00 -0.01 -0.04 0.89 0.45 2h59A1 ILE 155 H 0.05 0.69 0.27 -0.55 8.25 8.72 2h59A1 ILE 155 HA 0.10 0.03 0.77 -0.75 4.18 4.33 2h59A1 ILE 155 HB -0.07 0.09 -0.10 -0.04 1.89 1.77 2h59A1 ILE 155 HG12 -0.07 -0.12 -0.30 -0.04 1.49 0.96 2h59A1 ILE 155 HG13 -0.09 0.01 -0.45 -0.04 1.21 0.64 2h59A1 ILE 155 HG23 0.11 -0.02 -0.39 -0.04 0.93 0.59 2h59A1 ILE 155 HD13 -0.81 -0.01 -0.52 -0.04 0.88 -0.50 2h59A1 ARG 156 H 0.00 0.69 0.21 -0.55 8.46 8.81 2h59A1 ARG 156 HA 0.34 0.23 0.89 -0.75 4.34 5.04 2h59A1 ARG 156 HB2 -0.48 0.06 0.06 -0.04 1.90 1.50 2h59A1 ARG 156 HB3 0.12 -0.08 -0.14 -0.04 1.80 1.66 2h59A1 ARG 156 HG2 -0.60 0.05 -0.05 -0.04 1.67 1.03 2h59A1 ARG 156 HG3 -0.93 -0.04 -0.23 -0.04 1.67 0.43 2h59A1 ARG 156 HD2 -0.13 -0.06 -0.04 -0.04 3.22 2.94 2h59A1 ARG 156 HD3 -0.23 -0.04 -0.07 -0.04 3.22 2.84 2h59A1 PRO 157 HA -0.99 0.16 0.81 -0.51 4.44 3.91 2h59A1 PRO 157 HB2 -0.29 0.01 -0.11 -0.04 2.28 1.85 2h59A1 PRO 157 HB3 -0.55 0.04 0.03 -0.04 2.02 1.51 2h59A1 PRO 157 HG2 -0.30 0.00 0.02 -0.04 2.03 1.71 2h59A1 PRO 157 HG3 -0.22 0.04 0.01 -0.04 2.03 1.82 2h59A1 PRO 157 HD2 -0.82 0.08 0.21 -0.04 3.68 3.11 2h59A1 PRO 157 HD3 0.02 0.16 0.14 -0.04 3.65 3.94 2h59A1 ASN 158 H -0.23 0.77 0.24 -0.55 8.53 8.76 2h59A1 ASN 158 HA 0.17 0.16 0.70 -0.75 4.76 5.04 2h59A1 ASN 158 HB2 0.21 -0.00 -0.09 -0.04 2.88 2.95 2h59A1 ASN 158 HB3 0.04 -0.05 0.24 -0.04 2.79 2.98 2h59A1 ASN 158 HD21 0.00 -0.02 0.01 -0.04 7.03 6.99 2h59A1 ASN 158 HD22 0.04 -0.04 0.05 -0.04 7.74 7.74 2h59A1 ILE 159 H -0.11 0.46 -0.42 -0.55 8.25 7.62 2h59A1 ILE 159 HA -0.13 0.22 0.81 -0.75 4.18 4.32 2h59A1 ILE 159 HB -0.27 0.07 0.05 -0.04 1.89 1.70 2h59A1 ILE 159 HG12 -0.41 -0.02 -0.15 -0.04 1.49 0.88 2h59A1 ILE 159 HG13 -0.85 0.02 -0.48 -0.04 1.21 -0.14 2h59A1 ILE 159 HG23 -0.10 -0.04 -0.28 -0.04 0.93 0.47 2h59A1 ILE 159 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.59 2h59A1 VAL 160 H -0.23 0.48 0.12 -0.55 8.24 8.06 2h59A1 VAL 160 HA -0.04 0.10 0.68 -0.75 4.13 4.12 2h59A1 VAL 160 HB -0.20 -0.07 0.18 -0.04 2.12 1.99 2h59A1 VAL 160 HG13 -0.10 0.02 -0.20 -0.04 0.97 0.65 2h59A1 VAL 160 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.72 2h59A1 PHE 161 H 0.20 0.15 0.12 -0.55 8.34 8.25 2h59A1 PHE 161 HA -0.10 0.13 0.75 -0.75 4.62 4.64 2h59A1 PHE 161 HB2 -0.08 -0.07 0.05 -0.04 3.15 3.01 2h59A1 PHE 161 HB3 0.03 0.03 -0.05 -0.04 3.06 3.04 2h59A1 PHE 161 HD2 -0.10 0.02 -0.26 -0.04 7.28 6.90 2h59A1 PHE 161 HE2 -0.61 0.09 -0.02 -0.04 7.38 6.81 2h59A1 PHE 161 HZ -1.94 -0.01 -0.02 -0.04 7.32 5.31 2h59A1 PHE 162 H 0.18 0.45 0.26 -0.55 8.34 8.68 2h59A1 PHE 162 HA 0.03 0.06 0.60 -0.75 4.62 4.56 2h59A1 PHE 162 HB2 0.10 -0.02 0.04 -0.04 3.15 3.23 2h59A1 PHE 162 HB3 0.05 -0.02 0.02 -0.04 3.06 3.07 2h59A1 PHE 162 HD2 0.06 0.01 -0.00 -0.04 7.28 7.31 2h59A1 PHE 162 HE2 0.02 -0.02 0.03 -0.04 7.38 7.38 2h59A1 PHE 162 HZ -0.04 -0.07 0.01 -0.04 7.32 7.18 2h59A1 GLY 163 H 0.19 0.17 0.18 -0.55 8.43 8.42 2h59A1 GLY 163 HA2 0.11 0.01 0.34 -0.51 4.01 3.97 2h59A1 GLY 163 HA3 0.13 0.03 0.64 -0.51 4.01 4.30 2h59A1 GLU 164 H 0.09 0.44 -0.23 -0.55 8.60 8.35 2h59A1 GLU 164 HA 0.07 0.15 0.99 -0.75 4.29 4.74 2h59A1 GLU 164 HB2 0.06 0.07 0.05 -0.04 2.09 2.22 2h59A1 GLU 164 HB3 0.06 0.11 0.05 -0.04 1.99 2.18 2h59A1 GLU 164 HG2 0.10 0.01 -0.01 -0.04 2.34 2.39 2h59A1 GLU 164 HG3 0.12 -0.06 -0.11 -0.04 2.34 2.25 2h59A1 ASN 165 H 0.04 0.11 0.12 -0.55 8.53 8.25 2h59A1 ASN 165 HA 0.02 0.02 0.60 -0.75 4.76 4.65 2h59A1 ASN 165 HB2 0.03 -0.02 0.09 -0.04 2.88 2.94 2h59A1 ASN 165 HB3 0.02 0.10 0.04 -0.04 2.79 2.91 2h59A1 ASN 165 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 2h59A1 ASN 165 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 2h59A1 LEU 166 H 0.00 0.04 0.14 -0.55 8.37 8.01 2h59A1 LEU 166 HA -0.03 0.17 0.59 -0.75 4.35 4.33 2h59A1 LEU 166 HB2 -0.01 -0.09 0.12 -0.04 1.64 1.62 2h59A1 LEU 166 HB3 -0.02 0.05 0.05 -0.04 1.64 1.67 2h59A1 LEU 166 HG -0.06 0.24 0.16 -0.04 1.64 1.93 2h59A1 LEU 166 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 2h59A1 LEU 166 HD23 -0.04 -0.05 0.05 -0.04 0.89 0.81 2h59A1 PRO 167 HA -0.01 0.07 0.43 -0.51 4.44 4.43 2h59A1 PRO 167 HB2 -0.01 -0.18 0.03 -0.04 2.28 2.07 2h59A1 PRO 167 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2h59A1 PRO 167 HG2 -0.02 -0.04 0.11 -0.04 2.03 2.03 2h59A1 PRO 167 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 2h59A1 PRO 167 HD2 -0.04 0.25 0.24 -0.04 3.68 4.09 2h59A1 PRO 167 HD3 -0.03 0.17 0.07 -0.04 3.65 3.82 2h59A1 GLN 168 H -0.00 0.16 0.19 -0.55 8.47 8.27 2h59A1 GLN 168 HA -0.00 0.16 0.20 -0.75 4.36 3.96 2h59A1 GLN 168 HB2 -0.00 -0.07 0.17 -0.04 2.15 2.20 2h59A1 GLN 168 HB3 0.00 0.04 -0.00 -0.04 2.02 2.02 2h59A1 GLN 168 HG2 0.00 0.05 0.04 -0.04 2.40 2.46 2h59A1 GLN 168 HG3 0.00 0.00 0.10 -0.04 2.39 2.46 2h59A1 GLN 168 HE21 0.00 0.02 0.01 -0.04 6.97 6.97 2h59A1 GLN 168 HE22 0.01 0.02 0.02 -0.04 7.69 7.69 2h59A1 ASP 169 H -0.01 0.09 0.00 -0.55 8.40 7.94 2h59A1 ASP 169 HA -0.00 0.12 0.37 -0.75 4.63 4.36 2h59A1 ASP 169 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 2h59A1 ASP 169 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 2h59A1 ALA 170 H -0.01 0.05 -0.30 -0.55 8.40 7.59 2h59A1 ALA 170 HA -0.01 0.08 0.42 -0.75 4.34 4.08 2h59A1 ALA 170 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 2h59A1 LEU 171 H -0.01 0.60 -0.18 -0.55 8.37 8.23 2h59A1 LEU 171 HA -0.01 -0.00 0.40 -0.75 4.35 3.98 2h59A1 LEU 171 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2h59A1 LEU 171 HB3 -0.00 0.13 0.03 -0.04 1.64 1.76 2h59A1 LEU 171 HG 0.00 0.02 -0.20 -0.04 1.64 1.42 2h59A1 LEU 171 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 2h59A1 LEU 171 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2h59A1 ARG 172 H -0.00 0.49 -0.22 -0.55 8.46 8.17 2h59A1 ARG 172 HA -0.00 0.02 0.35 -0.75 4.34 3.96 2h59A1 ARG 172 HB2 -0.00 0.11 0.13 -0.04 1.90 2.10 2h59A1 ARG 172 HB3 -0.00 0.06 0.13 -0.04 1.80 1.95 2h59A1 ARG 172 HG2 -0.00 0.00 -0.07 -0.04 1.67 1.56 2h59A1 ARG 172 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 2h59A1 ARG 172 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2h59A1 ARG 172 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2h59A1 GLU 173 H -0.01 0.51 -0.17 -0.55 8.60 8.39 2h59A1 GLU 173 HA -0.00 0.03 0.37 -0.75 4.29 3.93 2h59A1 GLU 173 HB2 -0.01 0.06 0.11 -0.04 2.09 2.22 2h59A1 GLU 173 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 2h59A1 GLU 173 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 2h59A1 GLU 173 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.33 2h59A1 ALA 174 H -0.01 0.58 -0.11 -0.55 8.40 8.32 2h59A1 ALA 174 HA -0.01 0.00 0.44 -0.75 4.34 4.02 2h59A1 ALA 174 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 2h59A1 ILE 175 H -0.00 0.61 -0.17 -0.55 8.25 8.13 2h59A1 ILE 175 HA -0.00 0.00 0.43 -0.75 4.18 3.86 2h59A1 ILE 175 HB 0.00 0.10 0.12 -0.04 1.89 2.07 2h59A1 ILE 175 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 2h59A1 ILE 175 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.14 2h59A1 ILE 175 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 2h59A1 ILE 175 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2h59A1 GLY 176 H -0.00 0.51 -0.16 -0.55 8.43 8.23 2h59A1 GLY 176 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 2h59A1 GLY 176 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 2h59A1 LEU 177 H -0.00 0.63 0.00 -0.55 8.37 8.45 2h59A1 LEU 177 HA -0.00 0.03 0.33 -0.75 4.35 3.94 2h59A1 LEU 177 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 2h59A1 LEU 177 HB3 -0.00 -0.06 -0.07 -0.04 1.64 1.46 2h59A1 LEU 177 HG -0.01 0.15 0.08 -0.04 1.64 1.82 2h59A1 LEU 177 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.71 2h59A1 LEU 177 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 2h59A1 SER 178 H -0.00 0.55 -0.32 -0.55 8.46 8.14 2h59A1 SER 178 HA -0.00 -0.04 0.27 -0.75 4.49 3.96 2h59A1 SER 178 HB2 -0.01 0.07 0.11 -0.04 3.95 4.09 2h59A1 SER 178 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2h59A1 SER 179 H -0.00 0.46 -0.24 -0.55 8.46 8.13 2h59A1 SER 179 HA -0.01 0.11 0.30 -0.75 4.49 4.14 2h59A1 SER 179 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 2h59A1 SER 179 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.88 2h59A1 ARG 180 H -0.00 0.37 -0.21 -0.55 8.46 8.06 2h59A1 ARG 180 HA -0.00 0.11 0.61 -0.75 4.34 4.30 2h59A1 ARG 180 HB2 -0.00 0.02 0.02 -0.04 1.90 1.90 2h59A1 ARG 180 HB3 -0.00 -0.07 0.07 -0.04 1.80 1.75 2h59A1 ARG 180 HG2 -0.00 -0.01 -0.06 -0.04 1.67 1.55 2h59A1 ARG 180 HG3 -0.00 0.23 0.01 -0.04 1.67 1.86 2h59A1 ARG 180 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2h59A1 ARG 180 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.06 2h59A1 ALA 181 H -0.00 0.24 -0.34 -0.55 8.40 7.75 2h59A1 ALA 181 HA 0.00 -0.00 0.50 -0.75 4.34 4.08 2h59A1 ALA 181 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 2h59A1 SER 182 H -0.00 0.26 0.39 -0.55 8.46 8.56 2h59A1 SER 182 HA -0.00 0.21 0.87 -0.75 4.49 4.81 2h59A1 SER 182 HB2 -0.00 0.02 0.19 -0.04 3.95 4.12 2h59A1 SER 182 HB3 -0.00 0.07 0.17 -0.04 3.93 4.12 2h59A1 LEU 183 H 0.01 0.36 0.17 -0.55 8.37 8.37 2h59A1 LEU 183 HA 0.02 0.24 0.79 -0.75 4.35 4.65 2h59A1 LEU 183 HB2 0.01 0.07 -0.15 -0.04 1.64 1.53 2h59A1 LEU 183 HB3 0.02 -0.04 0.08 -0.04 1.64 1.65 2h59A1 LEU 183 HG 0.08 -0.07 -0.32 -0.04 1.64 1.29 2h59A1 LEU 183 HD13 0.08 0.02 -0.11 -0.04 0.93 0.87 2h59A1 LEU 183 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.65 2h59A1 MET 184 H 0.04 0.66 0.32 -0.55 8.47 8.94 2h59A1 MET 184 HA 0.04 0.32 1.02 -0.75 4.52 5.14 2h59A1 MET 184 HB2 0.02 0.08 0.01 -0.04 2.15 2.21 2h59A1 MET 184 HB3 0.03 -0.05 0.08 -0.04 2.03 2.04 2h59A1 MET 184 HG2 0.03 -0.08 -0.30 -0.04 2.63 2.23 2h59A1 MET 184 HG3 0.02 0.03 -0.19 -0.04 2.56 2.38 2h59A1 MET 184 HE3 0.00 0.03 -0.22 -0.04 2.10 1.87 2h59A1 ILE 185 H 0.05 0.57 0.35 -0.55 8.25 8.67 2h59A1 ILE 185 HA 0.08 0.25 1.13 -0.75 4.18 4.88 2h59A1 ILE 185 HB 0.09 -0.05 0.17 -0.04 1.89 2.05 2h59A1 ILE 185 HG12 0.36 0.00 -0.11 -0.04 1.49 1.70 2h59A1 ILE 185 HG13 0.16 0.01 -0.34 -0.04 1.21 1.00 2h59A1 ILE 185 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.67 2h59A1 ILE 185 HD13 0.34 0.01 -0.12 -0.04 0.88 1.07 2h59A1 VAL 186 H 0.01 0.79 0.41 -0.55 8.24 8.90 2h59A1 VAL 186 HA -0.01 0.24 0.92 -0.75 4.13 4.53 2h59A1 VAL 186 HB 0.00 -0.01 0.22 -0.04 2.12 2.30 2h59A1 VAL 186 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.71 2h59A1 VAL 186 HG23 0.04 0.02 -0.08 -0.04 0.95 0.90 2h59A1 LEU 187 H -0.03 0.57 0.33 -0.55 8.37 8.69 2h59A1 LEU 187 HA -0.13 0.36 1.14 -0.75 4.35 4.96 2h59A1 LEU 187 HB2 -0.04 -0.04 0.17 -0.04 1.64 1.69 2h59A1 LEU 187 HB3 -0.10 -0.06 0.06 -0.04 1.64 1.50 2h59A1 LEU 187 HG -0.24 0.09 -0.29 -0.04 1.64 1.16 2h59A1 LEU 187 HD13 -0.02 0.03 -0.16 -0.04 0.93 0.74 2h59A1 LEU 187 HD23 -0.14 -0.00 -0.05 -0.04 0.89 0.66 2h59A1 GLY 188 H -0.07 0.67 0.31 -0.55 8.43 8.80 2h59A1 GLY 188 HA2 -0.04 0.07 0.37 -0.51 4.01 3.90 2h59A1 GLY 188 HA3 -0.04 -0.08 0.15 -0.51 4.01 3.53 2h59A1 SER 189 H -0.03 0.29 -0.12 -0.55 8.46 8.06 2h59A1 SER 189 HA -0.00 -0.03 0.64 -0.75 4.49 4.34 2h59A1 SER 189 HB2 -0.01 0.06 -0.16 -0.04 3.95 3.80 2h59A1 SER 189 HB3 -0.03 0.13 -0.08 -0.04 3.93 3.91 2h59A1 SER 190 H -0.00 0.06 0.11 -0.55 8.46 8.08 2h59A1 SER 190 HA -0.04 0.31 0.70 -0.75 4.49 4.71 2h59A1 SER 190 HB2 -0.01 0.17 0.05 -0.04 3.95 4.12 2h59A1 SER 190 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 2h59A1 LEU 191 H -0.06 -0.11 -0.11 -0.55 8.37 7.54 2h59A1 LEU 191 HA -0.13 -0.02 0.21 -0.75 4.35 3.66 2h59A1 LEU 191 HB2 -0.31 0.17 -0.29 -0.04 1.64 1.17 2h59A1 LEU 191 HB3 -0.42 0.08 0.12 -0.04 1.64 1.38 2h59A1 LEU 191 HG -0.08 -0.05 -0.36 -0.04 1.64 1.11 2h59A1 LEU 191 HD13 0.01 0.02 -0.12 -0.04 0.93 0.79 2h59A1 LEU 191 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2h59A1 VAL 192 H -0.04 -0.10 -0.07 -0.55 8.24 7.49 2h59A1 VAL 192 HA 0.06 0.32 0.87 -0.75 4.13 4.63 2h59A1 VAL 192 HB 0.06 0.05 0.11 -0.04 2.12 2.30 2h59A1 VAL 192 HG13 -0.01 0.04 -0.20 -0.04 0.97 0.76 2h59A1 VAL 192 HG23 0.06 -0.04 -0.10 -0.04 0.95 0.83 2h59A1 VAL 193 H -0.06 -0.04 0.01 -0.55 8.24 7.60 2h59A1 VAL 193 HA 0.20 0.26 0.94 -0.75 4.13 4.77 2h59A1 VAL 193 HB -0.05 -0.11 0.09 -0.04 2.12 2.01 2h59A1 VAL 193 HG13 0.01 0.05 -0.11 -0.04 0.97 0.88 2h59A1 VAL 193 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 2h59A1 TYR 194 H 0.32 0.26 0.17 -0.55 8.29 8.49 2h59A1 TYR 194 HA 0.04 -0.12 0.57 -0.75 4.56 4.30 2h59A1 TYR 194 HB2 0.05 0.06 0.08 -0.04 3.06 3.21 2h59A1 TYR 194 HB3 0.04 0.08 0.05 -0.04 2.98 3.10 2h59A1 TYR 194 HD2 0.05 0.03 -0.17 -0.04 7.15 7.02 2h59A1 TYR 194 HE2 0.08 0.08 -0.20 -0.04 6.85 6.76 2h59A1 PRO 195 HA 0.16 0.05 0.33 -0.51 4.44 4.47 2h59A1 PRO 195 HB2 0.04 0.07 0.01 -0.04 2.28 2.35 2h59A1 PRO 195 HB3 0.08 0.08 0.07 -0.04 2.02 2.20 2h59A1 PRO 195 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.98 2h59A1 PRO 195 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2h59A1 PRO 195 HD2 -0.01 0.09 0.26 -0.04 3.68 3.98 2h59A1 PRO 195 HD3 0.04 0.16 0.25 -0.04 3.65 4.06 2h59A1 ALA 196 H -0.06 0.23 -0.13 -0.55 8.40 7.90 2h59A1 ALA 196 HA -0.05 0.09 0.41 -0.75 4.34 4.03 2h59A1 ALA 196 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 2h59A1 ALA 197 H -0.35 0.53 -0.13 -0.55 8.40 7.91 2h59A1 ALA 197 HA -0.08 0.06 0.29 -0.75 4.34 3.85 2h59A1 ALA 197 HB3 -0.60 -0.03 -0.21 -0.04 1.41 0.53 2h59A1 GLU 198 H -0.13 0.37 -0.51 -0.55 8.60 7.78 2h59A1 GLU 198 HA 0.13 0.09 0.56 -0.75 4.29 4.31 2h59A1 GLU 198 HB2 0.24 -0.11 0.05 -0.04 2.09 2.24 2h59A1 GLU 198 HB3 0.07 0.13 0.00 -0.04 1.99 2.15 2h59A1 GLU 198 HG2 0.09 0.02 -0.02 -0.04 2.34 2.38 2h59A1 GLU 198 HG3 0.05 -0.03 0.02 -0.04 2.34 2.35 2h59A1 LEU 199 H -0.01 0.44 -0.26 -0.55 8.37 7.99 2h59A1 LEU 199 HA -0.00 0.05 0.25 -0.75 4.35 3.89 2h59A1 LEU 199 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 2h59A1 LEU 199 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.60 2h59A1 LEU 199 HG -0.01 0.06 0.05 -0.04 1.64 1.69 2h59A1 LEU 199 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2h59A1 LEU 199 HD23 -0.00 0.03 -0.19 -0.04 0.89 0.68 2h59A1 PRO 200 HA -0.01 0.14 0.54 -0.51 4.44 4.59 2h59A1 PRO 200 HB2 -0.01 0.07 -0.18 -0.04 2.28 2.12 2h59A1 PRO 200 HB3 0.06 0.03 -0.02 -0.04 2.02 2.05 2h59A1 PRO 200 HG2 0.30 0.05 -0.04 -0.04 2.03 2.30 2h59A1 PRO 200 HG3 0.09 -0.03 -0.04 -0.04 2.03 2.01 2h59A1 PRO 200 HD2 0.09 0.22 -0.32 -0.04 3.68 3.62 2h59A1 PRO 200 HD3 0.03 0.12 0.06 -0.04 3.65 3.82 2h59A1 LEU 201 H -0.13 0.21 -0.43 -0.55 8.37 7.47 2h59A1 LEU 201 HA -0.22 0.07 0.55 -0.75 4.35 3.99 2h59A1 LEU 201 HB2 -0.10 0.13 0.11 -0.04 1.64 1.74 2h59A1 LEU 201 HB3 -0.10 0.01 -0.09 -0.04 1.64 1.41 2h59A1 LEU 201 HG -0.24 0.01 0.00 -0.04 1.64 1.37 2h59A1 LEU 201 HD13 -1.09 -0.00 -0.08 -0.04 0.93 -0.29 2h59A1 LEU 201 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 2h59A1 ILE 202 H -0.04 0.41 -0.16 -0.55 8.25 7.91 2h59A1 ILE 202 HA -0.02 0.02 0.45 -0.75 4.18 3.88 2h59A1 ILE 202 HB -0.01 0.12 0.11 -0.04 1.89 2.07 2h59A1 ILE 202 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.41 2h59A1 ILE 202 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.17 2h59A1 ILE 202 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.68 2h59A1 ILE 202 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 2h59A1 THR 203 H -0.03 0.27 -0.28 -0.55 8.28 7.69 2h59A1 THR 203 HA -0.01 0.32 0.41 -0.75 4.39 4.36 2h59A1 THR 203 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 2h59A1 THR 203 HG23 -0.00 0.04 -0.26 -0.04 1.22 0.96 2h59A1 VAL 204 H -0.05 0.38 -0.19 -0.55 8.24 7.83 2h59A1 VAL 204 HA -0.03 0.28 0.34 -0.75 4.13 3.97 2h59A1 VAL 204 HB -0.10 -0.04 0.16 -0.04 2.12 2.10 2h59A1 VAL 204 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2h59A1 VAL 204 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86 2h59A1 ARG 205 H -0.05 0.66 -0.17 -0.55 8.46 8.35 2h59A1 ARG 205 HA -0.03 -0.02 0.42 -0.75 4.34 3.96 2h59A1 ARG 205 HB2 -0.03 -0.00 0.13 -0.04 1.90 1.95 2h59A1 ARG 205 HB3 -0.02 0.09 0.07 -0.04 1.80 1.90 2h59A1 ARG 205 HG2 -0.02 0.03 0.01 -0.04 1.67 1.66 2h59A1 ARG 205 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.58 2h59A1 ARG 205 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2h59A1 ARG 205 HD3 -0.01 0.05 -0.07 -0.04 3.22 3.15 2h59A1 SER 206 H -0.02 0.44 -0.32 -0.55 8.46 8.02 2h59A1 SER 206 HA -0.01 -0.02 0.72 -0.75 4.49 4.42 2h59A1 SER 206 HB2 -0.01 0.12 0.21 -0.04 3.95 4.23 2h59A1 SER 206 HB3 -0.01 0.01 0.20 -0.04 3.93 4.09 2h59A1 GLY 207 H -0.01 0.38 -0.29 -0.55 8.43 7.96 2h59A1 GLY 207 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 2h59A1 GLY 207 HA3 -0.01 0.03 0.64 -0.51 4.01 4.17 2h59A1 GLY 208 H -0.01 0.42 0.00 -0.55 8.43 8.30 2h59A1 GLY 208 HA2 -0.00 0.05 0.63 -0.51 4.01 4.18 2h59A1 GLY 208 HA3 -0.00 0.09 0.20 -0.51 4.01 3.79 2h59A1 LYS 209 H 0.01 0.65 0.25 -0.55 8.42 8.78 2h59A1 LYS 209 HA 0.01 0.21 0.90 -0.75 4.32 4.68 2h59A1 LYS 209 HB2 0.03 -0.00 0.14 -0.04 1.87 1.99 2h59A1 LYS 209 HB3 0.03 -0.14 0.15 -0.04 1.79 1.79 2h59A1 LYS 209 HG2 0.01 0.07 -0.05 -0.04 1.46 1.45 2h59A1 LYS 209 HG3 0.01 0.13 0.09 -0.04 1.46 1.65 2h59A1 LYS 209 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2h59A1 LYS 209 HD3 0.02 -0.05 0.04 -0.04 1.68 1.64 2h59A1 LYS 209 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2h59A1 LYS 209 HE3 0.00 0.07 0.04 -0.04 2.99 3.06 2h59A1 LEU 210 H 0.03 0.12 0.27 -0.55 8.37 8.24 2h59A1 LEU 210 HA 0.05 0.27 1.05 -0.75 4.35 4.96 2h59A1 LEU 210 HB2 0.01 0.10 -0.14 -0.04 1.64 1.57 2h59A1 LEU 210 HB3 0.02 0.03 0.15 -0.04 1.64 1.80 2h59A1 LEU 210 HG 0.06 -0.08 -0.34 -0.04 1.64 1.23 2h59A1 LEU 210 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 2h59A1 LEU 210 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 2h59A1 VAL 211 H 0.09 0.82 0.49 -0.55 8.24 9.09 2h59A1 VAL 211 HA 0.10 0.27 1.23 -0.75 4.13 4.98 2h59A1 VAL 211 HB 0.21 -0.02 0.17 -0.04 2.12 2.44 2h59A1 VAL 211 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.97 2h59A1 VAL 211 HG23 0.29 0.01 -0.12 -0.04 0.95 1.09 2h59A1 ILE 212 H 0.04 0.65 0.41 -0.55 8.25 8.79 2h59A1 ILE 212 HA -0.02 0.18 1.14 -0.75 4.18 4.72 2h59A1 ILE 212 HB 0.00 0.01 0.14 -0.04 1.89 2.00 2h59A1 ILE 212 HG12 0.05 -0.02 -0.12 -0.04 1.49 1.36 2h59A1 ILE 212 HG13 0.05 0.02 -0.45 -0.04 1.21 0.78 2h59A1 ILE 212 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.64 2h59A1 ILE 212 HD13 0.09 0.00 -0.23 -0.04 0.88 0.70 2h59A1 VAL 213 H -0.13 0.96 0.39 -0.55 8.24 8.90 2h59A1 VAL 213 HA -0.12 0.25 1.12 -0.75 4.13 4.63 2h59A1 VAL 213 HB -0.42 -0.08 0.28 -0.04 2.12 1.85 2h59A1 VAL 213 HG13 -0.45 -0.03 -0.11 -0.04 0.97 0.35 2h59A1 VAL 213 HG23 -1.14 0.02 -0.16 -0.04 0.95 -0.37 2h59A1 ASN 214 H -0.05 0.73 0.29 -0.55 8.53 8.96 2h59A1 ASN 214 HA -0.05 -0.09 0.82 -0.75 4.76 4.68 2h59A1 ASN 214 HB2 -0.05 -0.05 -0.42 -0.04 2.88 2.32 2h59A1 ASN 214 HB3 -0.03 0.16 -0.13 -0.04 2.79 2.75 2h59A1 ASN 214 HD21 -0.02 -0.09 -0.42 -0.04 7.03 6.46 2h59A1 ASN 214 HD22 -0.03 0.43 -0.48 -0.04 7.74 7.62 2h59A1 LEU 215 H -0.03 0.07 0.09 -0.55 8.37 7.96 2h59A1 LEU 215 HA -0.01 0.10 0.68 -0.75 4.35 4.38 2h59A1 LEU 215 HB2 -0.01 -0.09 0.18 -0.04 1.64 1.68 2h59A1 LEU 215 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 2h59A1 LEU 215 HG -0.00 0.08 -0.05 -0.04 1.64 1.63 2h59A1 LEU 215 HD13 0.00 0.00 -0.38 -0.04 0.93 0.51 2h59A1 LEU 215 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2h59A1 GLY 216 H -0.01 0.29 -0.03 -0.55 8.43 8.13 2h59A1 GLY 216 HA2 -0.01 0.00 0.29 -0.51 4.01 3.79 2h59A1 GLY 216 HA3 -0.01 0.19 0.76 -0.51 4.01 4.45 2h59A1 GLU 217 H -0.01 0.10 0.10 -0.55 8.60 8.25 2h59A1 GLU 217 HA -0.02 0.07 0.54 -0.75 4.29 4.13 2h59A1 GLU 217 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 2h59A1 GLU 217 HB3 -0.02 0.10 -0.03 -0.04 1.99 2.00 2h59A1 GLU 217 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 2h59A1 GLU 217 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.24 2h59A1 THR 218 H -0.03 0.14 0.21 -0.55 8.28 8.05 2h59A1 THR 218 HA -0.10 0.35 0.75 -0.75 4.39 4.64 2h59A1 THR 218 HB -0.20 0.13 0.01 -0.04 4.32 4.22 2h59A1 THR 218 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.99 2h59A1 PRO 219 HA -0.05 0.10 0.45 -0.51 4.44 4.43 2h59A1 PRO 219 HB2 -0.22 0.05 -0.02 -0.04 2.28 2.05 2h59A1 PRO 219 HB3 -0.10 0.03 0.10 -0.04 2.02 2.01 2h59A1 PRO 219 HG2 -1.20 0.02 0.07 -0.04 2.03 0.88 2h59A1 PRO 219 HG3 -0.31 0.12 0.08 -0.04 2.03 1.89 2h59A1 PRO 219 HD2 -0.34 0.14 0.20 -0.04 3.68 3.64 2h59A1 PRO 219 HD3 -0.18 0.15 0.11 -0.04 3.65 3.70 2h59A1 PHE 220 H -0.14 0.04 -0.52 -0.55 8.34 7.17 2h59A1 PHE 220 HA 0.01 0.27 0.85 -0.75 4.62 5.00 2h59A1 PHE 220 HB2 0.00 -0.01 -0.12 -0.04 3.15 2.98 2h59A1 PHE 220 HB3 0.01 0.06 0.02 -0.04 3.06 3.11 2h59A1 PHE 220 HD2 0.01 0.07 -0.28 -0.04 7.28 7.04 2h59A1 PHE 220 HE2 0.02 0.10 -0.03 -0.04 7.38 7.43 2h59A1 PHE 220 HZ 0.10 0.01 -0.07 -0.04 7.32 7.32 2h59A1 ASP 221 H 0.05 0.34 -0.21 -0.55 8.40 8.03 2h59A1 ASP 221 HA 0.04 0.06 0.39 -0.75 4.63 4.37 2h59A1 ASP 221 HB2 0.02 0.06 0.09 -0.04 2.71 2.83 2h59A1 ASP 221 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 2h59A1 ASP 222 H 0.06 0.09 -0.26 -0.55 8.40 7.75 2h59A1 ASP 222 HA 0.02 0.13 0.42 -0.75 4.63 4.45 2h59A1 ASP 222 HB2 0.04 0.00 0.01 -0.04 2.71 2.72 2h59A1 ASP 222 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2h59A1 ILE 223 H 0.07 0.04 -0.37 -0.55 8.25 7.45 2h59A1 ILE 223 HA 0.01 0.24 0.87 -0.75 4.18 4.55 2h59A1 ILE 223 HB -0.02 0.04 0.10 -0.04 1.89 1.97 2h59A1 ILE 223 HG12 0.06 -0.12 0.01 -0.04 1.49 1.40 2h59A1 ILE 223 HG13 0.01 0.08 -0.28 -0.04 1.21 0.97 2h59A1 ILE 223 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 2h59A1 ILE 223 HD13 -0.20 -0.01 -0.06 -0.04 0.88 0.57 2h59A1 ALA 224 H 0.04 0.17 -0.36 -0.55 8.40 7.71 2h59A1 ALA 224 HA 0.03 -0.02 0.58 -0.75 4.34 4.19 2h59A1 ALA 224 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2h59A1 THR 225 H 0.03 0.18 0.38 -0.55 8.28 8.32 2h59A1 THR 225 HA 0.01 0.10 0.60 -0.75 4.39 4.35 2h59A1 THR 225 HB 0.05 -0.01 0.13 -0.04 4.32 4.45 2h59A1 THR 225 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 2h59A1 LEU 226 H 0.04 0.34 0.19 -0.55 8.37 8.39 2h59A1 LEU 226 HA -0.09 0.20 0.68 -0.75 4.35 4.38 2h59A1 LEU 226 HB2 0.14 -0.10 0.03 -0.04 1.64 1.67 2h59A1 LEU 226 HB3 -0.32 -0.03 -0.04 -0.04 1.64 1.21 2h59A1 LEU 226 HG 0.07 0.01 -0.46 -0.04 1.64 1.23 2h59A1 LEU 226 HD13 0.33 -0.01 -0.20 -0.04 0.93 1.01 2h59A1 LEU 226 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 2h59A1 LYS 227 H -0.21 0.27 0.11 -0.55 8.42 8.03 2h59A1 LYS 227 HA -0.07 0.17 0.98 -0.75 4.32 4.65 2h59A1 LYS 227 HB2 -0.03 0.05 0.04 -0.04 1.87 1.89 2h59A1 LYS 227 HB3 -0.07 0.05 0.12 -0.04 1.79 1.84 2h59A1 LYS 227 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.32 2h59A1 LYS 227 HG3 -0.05 -0.07 -0.31 -0.04 1.46 0.99 2h59A1 LYS 227 HD2 -0.02 0.15 -0.00 -0.04 1.69 1.77 2h59A1 LYS 227 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.52 2h59A1 LYS 227 HE2 -0.02 -0.06 -0.22 -0.04 2.99 2.65 2h59A1 LYS 227 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 2h59A1 TYR 228 H 0.03 0.86 0.35 -0.55 8.29 8.98 2h59A1 TYR 228 HA -0.00 0.15 0.86 -0.75 4.56 4.81 2h59A1 TYR 228 HB2 -0.17 -0.02 0.22 -0.04 3.06 3.05 2h59A1 TYR 228 HB3 -0.01 -0.05 -0.04 -0.04 2.98 2.84 2h59A1 TYR 228 HD2 -0.02 0.02 -0.12 -0.04 7.15 6.99 2h59A1 TYR 228 HE2 0.13 -0.06 -0.19 -0.04 6.85 6.68 2h59A1 ASN 229 H 0.03 0.24 0.03 -0.55 8.53 8.29 2h59A1 ASN 229 HA 0.01 0.40 0.81 -0.75 4.76 5.22 2h59A1 ASN 229 HB2 0.00 0.04 0.12 -0.04 2.88 3.00 2h59A1 ASN 229 HB3 0.02 -0.01 0.25 -0.04 2.79 3.01 2h59A1 ASN 229 HD21 -0.01 -0.18 -0.04 -0.04 7.03 6.77 2h59A1 ASN 229 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.72 2h59A1 MET 230 H 0.01 0.33 -0.15 -0.55 8.47 8.11 2h59A1 MET 230 HA 0.04 0.15 0.76 -0.75 4.52 4.71 2h59A1 MET 230 HB2 0.12 0.05 -0.50 -0.04 2.15 1.78 2h59A1 MET 230 HB3 0.07 0.01 -0.25 -0.04 2.03 1.83 2h59A1 MET 230 HG2 0.06 0.12 -0.19 -0.04 2.63 2.58 2h59A1 MET 230 HG3 0.06 0.01 -0.04 -0.04 2.56 2.55 2h59A1 MET 230 HE3 0.14 0.02 -0.12 -0.04 2.10 2.10 2h59A1 ASP 231 H 0.02 0.20 0.12 -0.55 8.40 8.18 2h59A1 ASP 231 HA -0.01 0.07 0.59 -0.75 4.63 4.52 2h59A1 ASP 231 HB2 0.00 0.15 0.15 -0.04 2.71 2.97 2h59A1 ASP 231 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 2h59A1 VAL 232 H -0.03 0.20 0.18 -0.55 8.24 8.04 2h59A1 VAL 232 HA -0.01 0.15 0.27 -0.75 4.13 3.79 2h59A1 VAL 232 HB -0.04 0.01 0.05 -0.04 2.12 2.10 2h59A1 VAL 232 HG13 -0.09 0.01 -0.01 -0.04 0.97 0.84 2h59A1 VAL 232 HG23 -0.06 0.01 0.07 -0.04 0.95 0.93 2h59A1 VAL 233 H -0.00 0.10 -0.21 -0.55 8.24 7.57 2h59A1 VAL 233 HA 0.01 0.06 0.57 -0.75 4.13 4.01 2h59A1 VAL 233 HB 0.00 0.03 0.09 -0.04 2.12 2.19 2h59A1 VAL 233 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 2h59A1 VAL 233 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.94 2h59A1 GLU 234 H 0.02 0.05 -0.18 -0.55 8.60 7.94 2h59A1 GLU 234 HA -0.00 0.11 0.48 -0.75 4.29 4.12 2h59A1 GLU 234 HB2 0.01 -0.00 0.10 -0.04 2.09 2.15 2h59A1 GLU 234 HB3 0.03 0.07 0.09 -0.04 1.99 2.13 2h59A1 GLU 234 HG2 0.01 0.02 -0.28 -0.04 2.34 2.05 2h59A1 GLU 234 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 2h59A1 PHE 235 H 0.11 0.48 -0.24 -0.55 8.34 8.13 2h59A1 PHE 235 HA -0.17 0.04 0.33 -0.75 4.62 4.07 2h59A1 PHE 235 HB2 -0.16 0.00 -0.07 -0.04 3.15 2.88 2h59A1 PHE 235 HB3 -0.14 0.04 0.06 -0.04 3.06 2.98 2h59A1 PHE 235 HD2 -0.37 -0.02 -0.13 -0.04 7.28 6.73 2h59A1 PHE 235 HE2 -0.79 0.03 -0.11 -0.04 7.38 6.46 2h59A1 PHE 235 HZ -1.91 0.08 -0.12 -0.04 7.32 5.33 2h59A1 ALA 236 H 0.07 0.48 -0.18 -0.55 8.40 8.23 2h59A1 ALA 236 HA -0.15 0.05 0.40 -0.75 4.34 3.88 2h59A1 ALA 236 HB3 0.01 0.01 -0.01 -0.04 1.41 1.37 2h59A1 ARG 237 H -0.04 0.60 -0.19 -0.55 8.46 8.28 2h59A1 ARG 237 HA -0.05 0.02 0.33 -0.75 4.34 3.88 2h59A1 ARG 237 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.90 2h59A1 ARG 237 HB3 -0.04 0.06 0.17 -0.04 1.80 1.95 2h59A1 ARG 237 HG2 -0.04 0.02 -0.38 -0.04 1.67 1.23 2h59A1 ARG 237 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2h59A1 ARG 237 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 2h59A1 ARG 237 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2h59A1 ARG 238 H -0.11 0.62 -0.08 -0.55 8.46 8.33 2h59A1 ARG 238 HA -0.08 0.02 0.46 -0.75 4.34 3.99 2h59A1 ARG 238 HB2 -0.20 0.05 0.09 -0.04 1.90 1.80 2h59A1 ARG 238 HB3 -0.11 -0.01 -0.00 -0.04 1.80 1.65 2h59A1 ARG 238 HG2 -0.04 -0.02 0.00 -0.04 1.67 1.57 2h59A1 ARG 238 HG3 -0.05 0.16 0.06 -0.04 1.67 1.79 2h59A1 ARG 238 HD2 -0.04 -0.04 -0.14 -0.04 3.22 2.95 2h59A1 ARG 238 HD3 -0.03 0.00 -0.08 -0.04 3.22 3.07 2h59A1 VAL 239 H -0.36 0.64 -0.13 -0.55 8.24 7.84 2h59A1 VAL 239 HA -0.16 0.04 0.39 -0.75 4.13 3.64 2h59A1 VAL 239 HB -0.34 0.05 0.09 -0.04 2.12 1.87 2h59A1 VAL 239 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 2h59A1 VAL 239 HG23 -0.96 0.03 -0.03 -0.04 0.95 -0.05 2h59A1 MET 240 H -0.11 0.63 -0.09 -0.55 8.47 8.36 2h59A1 MET 240 HA -0.04 -0.11 0.50 -0.75 4.52 4.12 2h59A1 MET 240 HB2 -0.05 0.13 0.16 -0.04 2.15 2.35 2h59A1 MET 240 HB3 -0.03 -0.02 -0.01 -0.04 2.03 1.94 2h59A1 MET 240 HG2 -0.02 -0.03 -0.01 -0.04 2.63 2.53 2h59A1 MET 240 HG3 -0.04 0.06 0.04 -0.04 2.56 2.58 2h59A1 MET 240 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.98 2h59A1 GLU 241 H -0.06 0.55 -0.12 -0.55 8.60 8.42 2h59A1 GLU 241 HA -0.02 0.02 0.33 -0.75 4.29 3.86 2h59A1 GLU 241 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 2h59A1 GLU 241 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 2h59A1 GLU 241 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.26 2h59A1 GLU 241 HG3 -0.03 0.19 0.06 -0.04 2.34 2.51 2h59A1 GLU 242 H -0.05 0.43 -0.24 -0.55 8.60 8.19 2h59A1 GLU 242 HA -0.02 0.15 0.70 -0.75 4.29 4.37 2h59A1 GLU 242 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 2h59A1 GLU 242 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 2h59A1 GLU 242 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.23 2h59A1 GLU 242 HG3 -0.03 0.08 0.03 -0.04 2.34 2.37 2h59A1 GLY 243 H -0.02 0.29 -0.44 -0.55 8.43 7.71 2h59A1 GLY 243 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 2h59A1 GLY 243 HA3 -0.01 0.16 0.55 -0.51 4.01 4.20 2h59A1 GLY 244 H -0.02 0.49 0.13 -0.55 8.43 8.48 2h59A1 GLY 244 HA2 -0.01 0.10 0.16 -0.51 4.01 3.74 2h59A1 GLY 244 HA3 -0.00 -0.04 0.18 -0.51 4.01 3.64 2h59A1 ILE 245 H -0.01 0.03 -0.21 -0.55 8.25 7.51 2h59A1 ILE 245 HA 0.00 0.28 0.77 -0.75 4.18 4.48 2h59A1 ILE 245 HB 0.00 0.03 0.09 -0.04 1.89 1.97 2h59A1 ILE 245 HG12 -0.01 -0.08 -0.02 -0.04 1.49 1.34 2h59A1 ILE 245 HG13 -0.00 0.07 -0.21 -0.04 1.21 1.02 2h59A1 ILE 245 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.68 2h59A1 ILE 245 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.78 2h59A1 SER 246 H -0.01 0.50 -0.46 -0.55 8.46 7.95 2h59A1 SER 246 HA -0.00 0.23 0.72 -0.75 4.49 4.69 2h59A1 SER 246 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 2h59A1 SER 246 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89