============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 13 1.040 -14.939 -26.929 -1.706 -99.200 -91.000 TRP6 13 1.020 -13.216 -27.994 -2.908 -99.200 -91.000 PHE 14 1.000 -12.582 -18.156 3.571 -99.200 -91.000 HIS 17 0.900 -13.157 -25.158 6.445 -99.200 -91.000 HIS 19 0.900 -21.337 -16.407 12.508 -99.200 -91.000 HIS 21 0.900 -26.434 -12.312 9.842 -99.200 -91.000 TYR 23 0.840 -21.022 -6.250 13.271 -99.200 -91.000 HIS 31 0.900 -8.193 2.728 12.263 -99.200 -91.000 TYR 40 0.840 -13.416 -9.417 11.787 -99.200 -91.000 TYR 41 0.840 -14.516 -13.557 1.352 -99.200 -91.000 TYR 63 0.840 -14.143 4.428 1.074 -99.200 -91.000 PHE 69 1.000 -10.382 -12.328 0.583 -99.200 -91.000 PHE 76 1.000 -1.092 -13.501 3.159 -99.200 -91.000 TRP 85 1.040 -7.117 -3.454 4.953 -99.200 -91.000 TRP6 85 1.020 -5.600 -2.229 3.627 -99.200 -91.000 TYR 99 0.840 -4.156 -15.201 12.707 -99.200 -91.000 PHE 102 1.000 -7.851 -17.209 6.564 -99.200 -91.000 PHE 136 1.000 0.914 18.835 -4.420 -99.200 -91.000 HIS 159 0.900 -35.262 11.000 -5.535 -99.200 -91.000 HIS 199 0.900 -33.031 15.611 -2.144 -99.200 -91.000 TYR 206 0.840 -31.943 17.851 -8.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wc2A17 VAL 1 HA 0.00 -0.09 0.20 -0.75 4.13 3.49 2wc2A17 VAL 1 HB -0.01 -0.02 0.02 -0.04 2.12 2.07 2wc2A17 VAL 1 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2wc2A17 VAL 1 HG23 0.00 0.06 -0.04 -0.04 0.95 0.94 2wc2A17 LEU 2 H 0.01 0.09 0.09 -0.55 8.37 8.01 2wc2A17 LEU 2 HA -0.00 0.03 0.50 -0.75 4.35 4.12 2wc2A17 LEU 2 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 2wc2A17 LEU 2 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 2wc2A17 LEU 2 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 2wc2A17 LEU 2 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 2wc2A17 LEU 2 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2wc2A17 GLY 3 H -0.00 0.12 0.15 -0.55 8.43 8.14 2wc2A17 GLY 3 HA2 0.00 0.18 0.71 -0.51 4.01 4.39 2wc2A17 GLY 3 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.85 2wc2A17 LYS 4 H -0.00 0.27 -0.55 -0.55 8.42 7.59 2wc2A17 LYS 4 HA -0.00 0.15 0.61 -0.75 4.32 4.33 2wc2A17 LYS 4 HB2 -0.01 0.15 -0.03 -0.04 1.87 1.94 2wc2A17 LYS 4 HB3 -0.01 0.03 -0.10 -0.04 1.79 1.67 2wc2A17 LYS 4 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2wc2A17 LYS 4 HG3 -0.00 0.02 0.01 -0.04 1.46 1.44 2wc2A17 LYS 4 HD2 -0.00 -0.07 -0.29 -0.04 1.69 1.29 2wc2A17 LYS 4 HD3 -0.00 0.02 -0.12 -0.04 1.68 1.54 2wc2A17 LYS 4 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.88 2wc2A17 LYS 4 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 2wc2A17 PRO 5 HA -0.01 0.01 0.39 -0.51 4.44 4.32 2wc2A17 PRO 5 HB2 -0.00 0.05 0.15 -0.04 2.28 2.43 2wc2A17 PRO 5 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2wc2A17 PRO 5 HG2 -0.00 0.03 0.14 -0.04 2.03 2.15 2wc2A17 PRO 5 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 2wc2A17 PRO 5 HD2 -0.00 0.08 0.18 -0.04 3.68 3.89 2wc2A17 PRO 5 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 2wc2A17 GLN 6 H -0.01 0.18 0.25 -0.55 8.47 8.34 2wc2A17 GLN 6 HA -0.01 0.22 0.80 -0.75 4.36 4.63 2wc2A17 GLN 6 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 2wc2A17 GLN 6 HB3 -0.02 -0.11 -0.00 -0.04 2.02 1.84 2wc2A17 GLN 6 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.32 2wc2A17 GLN 6 HG3 -0.01 -0.01 -0.55 -0.04 2.39 1.77 2wc2A17 GLN 6 HE21 -0.03 -0.14 -0.03 -0.04 6.97 6.73 2wc2A17 GLN 6 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.57 2wc2A17 THR 7 H -0.02 0.17 0.16 -0.55 8.28 8.04 2wc2A17 THR 7 HA -0.04 0.01 0.31 -0.75 4.39 3.91 2wc2A17 THR 7 HB -0.02 0.18 0.33 -0.04 4.32 4.76 2wc2A17 THR 7 HG23 -0.03 -0.01 0.10 -0.04 1.22 1.24 2wc2A17 ASP 8 H -0.05 0.08 -0.16 -0.55 8.40 7.73 2wc2A17 ASP 8 HA -0.08 0.29 0.95 -0.75 4.63 5.02 2wc2A17 ASP 8 HB2 -0.03 0.07 -0.06 -0.04 2.71 2.66 2wc2A17 ASP 8 HB3 -0.04 -0.22 0.09 -0.04 2.70 2.49 2wc2A17 PRO 9 HA -0.29 0.11 0.35 -0.51 4.44 4.10 2wc2A17 PRO 9 HB2 -0.74 0.04 -0.01 -0.04 2.28 1.54 2wc2A17 PRO 9 HB3 -0.43 0.07 0.06 -0.04 2.02 1.68 2wc2A17 PRO 9 HG2 -0.22 0.09 0.04 -0.04 2.03 1.90 2wc2A17 PRO 9 HG3 -0.17 0.05 -0.02 -0.04 2.03 1.86 2wc2A17 PRO 9 HD2 -0.20 0.08 0.18 -0.04 3.68 3.70 2wc2A17 PRO 9 HD3 -0.12 0.41 -0.13 -0.04 3.65 3.77 2wc2A17 THR 10 H -0.31 0.18 -0.19 -0.55 8.28 7.41 2wc2A17 THR 10 HA -0.41 0.17 0.34 -0.75 4.39 3.74 2wc2A17 THR 10 HB 0.02 0.01 -0.11 -0.04 4.32 4.20 2wc2A17 THR 10 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.16 2wc2A17 LEU 11 H -0.08 0.21 -0.44 -0.55 8.37 7.52 2wc2A17 LEU 11 HA 0.15 0.10 0.48 -0.75 4.35 4.33 2wc2A17 LEU 11 HB2 -0.00 -0.02 0.07 -0.04 1.64 1.65 2wc2A17 LEU 11 HB3 -0.00 0.14 -0.01 -0.04 1.64 1.73 2wc2A17 LEU 11 HG -0.10 0.09 -0.02 -0.04 1.64 1.57 2wc2A17 LEU 11 HD13 -0.12 -0.02 0.04 -0.04 0.93 0.79 2wc2A17 LEU 11 HD23 0.14 0.01 -0.03 -0.04 0.89 0.97 2wc2A17 GLU 12 H -0.02 0.30 -0.28 -0.55 8.60 8.05 2wc2A17 GLU 12 HA 0.11 0.08 0.42 -0.75 4.29 4.16 2wc2A17 GLU 12 HB2 0.02 0.15 0.05 -0.04 2.09 2.27 2wc2A17 GLU 12 HB3 0.10 -0.01 0.08 -0.04 1.99 2.12 2wc2A17 GLU 12 HG2 -0.04 0.17 0.05 -0.04 2.34 2.48 2wc2A17 GLU 12 HG3 -0.01 -0.05 -0.06 -0.04 2.34 2.18 2wc2A17 TRP 13 H 0.25 0.03 -0.93 -0.55 7.97 6.78 2wc2A17 TRP 13 HA 0.10 0.17 0.72 -0.75 4.62 4.85 2wc2A17 TRP 13 HB2 0.11 0.07 0.15 -0.04 3.23 3.52 2wc2A17 TRP 13 HB3 0.12 -0.01 0.03 -0.04 3.23 3.32 2wc2A17 TRP 13 HD1 0.05 0.01 -0.32 -0.04 7.22 6.92 2wc2A17 TRP 13 HE1 0.03 -0.02 -0.05 -0.04 10.20 10.12 2wc2A17 TRP 13 HE3 0.04 -0.01 -0.04 -0.04 7.59 7.54 2wc2A17 TRP 13 HZ2 0.02 0.00 -0.04 -0.04 7.44 7.38 2wc2A17 TRP 13 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.08 2wc2A17 TRP 13 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 2wc2A17 PHE 14 H 0.42 0.08 -0.50 -0.55 8.34 7.79 2wc2A17 PHE 14 HA 0.24 0.09 0.51 -0.75 4.62 4.70 2wc2A17 PHE 14 HB2 0.17 0.00 0.07 -0.04 3.15 3.34 2wc2A17 PHE 14 HB3 0.16 0.12 0.28 -0.04 3.06 3.59 2wc2A17 PHE 14 HD2 0.11 0.06 -0.17 -0.04 7.28 7.23 2wc2A17 PHE 14 HE2 0.52 -0.03 -0.09 -0.04 7.38 7.75 2wc2A17 PHE 14 HZ 0.55 -0.04 -0.09 -0.04 7.32 7.70 2wc2A17 LEU 15 H 0.27 0.16 -0.21 -0.55 8.37 8.04 2wc2A17 LEU 15 HA 0.10 0.02 0.36 -0.75 4.35 4.08 2wc2A17 LEU 15 HB2 0.09 0.04 0.07 -0.04 1.64 1.79 2wc2A17 LEU 15 HB3 0.05 -0.02 0.09 -0.04 1.64 1.71 2wc2A17 LEU 15 HG 0.17 0.46 -0.01 -0.04 1.64 2.23 2wc2A17 LEU 15 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2wc2A17 LEU 15 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 2wc2A17 SER 16 H 0.14 0.07 -0.83 -0.55 8.46 7.29 2wc2A17 SER 16 HA -0.01 0.16 0.59 -0.75 4.49 4.48 2wc2A17 SER 16 HB2 -0.09 -0.01 0.10 -0.04 3.95 3.91 2wc2A17 SER 16 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 2wc2A17 HIS 17 H 0.04 0.03 -0.92 -0.55 8.41 7.01 2wc2A17 HIS 17 HA -0.04 0.21 0.91 -0.75 4.63 4.96 2wc2A17 HIS 17 HB2 -0.15 0.08 0.06 -0.04 3.26 3.21 2wc2A17 HIS 17 HB3 -0.14 -0.13 -0.03 -0.04 3.20 2.85 2wc2A17 HIS 17 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.86 2wc2A17 HIS 17 HE1 -0.04 -0.03 -0.00 -0.04 7.75 7.64 2wc2A17 CYS 18 H -0.03 0.08 -0.13 -0.55 8.50 7.87 2wc2A17 CYS 18 HA 0.00 0.10 0.62 -0.75 4.58 4.55 2wc2A17 CYS 18 HB2 0.06 -0.14 -0.36 -0.04 2.97 2.49 2wc2A17 CYS 18 HB3 -0.14 -0.02 -0.21 -0.04 2.97 2.56 2wc2A17 HIS 19 H 0.14 0.27 -0.13 -0.55 8.41 8.16 2wc2A17 HIS 19 HA 0.03 0.27 0.93 -0.75 4.63 5.11 2wc2A17 HIS 19 HB2 0.02 -0.01 0.08 -0.04 3.26 3.32 2wc2A17 HIS 19 HB3 0.04 0.14 0.31 -0.04 3.20 3.66 2wc2A17 HIS 19 HD2 0.09 -0.01 0.04 -0.04 6.97 7.04 2wc2A17 HIS 19 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 2wc2A17 ILE 20 H -0.05 0.24 -0.05 -0.55 8.25 7.84 2wc2A17 ILE 20 HA 0.04 0.17 0.40 -0.75 4.18 4.03 2wc2A17 ILE 20 HB -0.03 0.05 0.14 -0.04 1.89 2.00 2wc2A17 ILE 20 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 2wc2A17 ILE 20 HG13 0.01 -0.06 -0.15 -0.04 1.21 0.97 2wc2A17 ILE 20 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 2wc2A17 ILE 20 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 2wc2A17 HIS 21 H 0.08 0.33 0.07 -0.55 8.41 8.34 2wc2A17 HIS 21 HA 0.01 -0.16 0.35 -0.75 4.63 4.07 2wc2A17 HIS 21 HB2 -0.17 0.46 0.72 -0.04 3.26 4.23 2wc2A17 HIS 21 HB3 -0.11 -0.02 0.15 -0.04 3.20 3.17 2wc2A17 HIS 21 HD2 0.04 -0.01 -0.03 -0.04 6.97 6.92 2wc2A17 HIS 21 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2wc2A17 LYS 22 H -0.16 0.18 0.28 -0.55 8.42 8.16 2wc2A17 LYS 22 HA 0.34 0.21 0.81 -0.75 4.32 4.93 2wc2A17 LYS 22 HB2 0.10 -0.46 -0.12 -0.04 1.87 1.34 2wc2A17 LYS 22 HB3 0.05 0.20 -0.30 -0.04 1.79 1.71 2wc2A17 LYS 22 HG2 0.23 0.14 0.02 -0.04 1.46 1.82 2wc2A17 LYS 22 HG3 0.14 -0.08 -0.09 -0.04 1.46 1.38 2wc2A17 LYS 22 HD2 -0.06 -0.10 -0.16 -0.04 1.69 1.33 2wc2A17 LYS 22 HD3 -0.23 0.23 0.06 -0.04 1.68 1.70 2wc2A17 LYS 22 HE2 -0.14 -0.07 -0.12 -0.04 2.99 2.61 2wc2A17 LYS 22 HE3 -0.22 -0.08 -0.05 -0.04 2.99 2.60 2wc2A17 TYR 23 H 0.13 0.16 0.18 -0.55 8.29 8.22 2wc2A17 TYR 23 HA -0.09 0.15 0.67 -0.75 4.56 4.53 2wc2A17 TYR 23 HB2 -0.02 0.26 0.04 -0.04 3.06 3.29 2wc2A17 TYR 23 HB3 -0.02 0.04 0.10 -0.04 2.98 3.06 2wc2A17 TYR 23 HD2 -0.01 -0.28 -0.23 -0.04 7.15 6.59 2wc2A17 TYR 23 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.79 2wc2A17 PRO 24 HA -0.01 -0.06 0.65 -0.51 4.44 4.51 2wc2A17 PRO 24 HB2 0.01 0.10 -0.03 -0.04 2.28 2.31 2wc2A17 PRO 24 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 2wc2A17 PRO 24 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 2wc2A17 PRO 24 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2wc2A17 PRO 24 HD2 0.12 0.12 0.27 -0.04 3.68 4.15 2wc2A17 PRO 24 HD3 0.04 0.16 0.14 -0.04 3.65 3.95 2wc2A17 SER 25 H -0.03 0.08 -0.05 -0.55 8.46 7.92 2wc2A17 SER 25 HA -0.12 -0.01 0.19 -0.75 4.49 3.80 2wc2A17 SER 25 HB2 -0.05 0.15 -0.55 -0.04 3.95 3.45 2wc2A17 SER 25 HB3 -0.07 -0.06 -0.49 -0.04 3.93 3.27 2wc2A17 LYS 26 H -0.09 0.09 -0.02 -0.55 8.42 7.84 2wc2A17 LYS 26 HA -0.06 0.08 0.27 -0.75 4.32 3.86 2wc2A17 LYS 26 HB2 -0.03 0.10 0.39 -0.04 1.87 2.28 2wc2A17 LYS 26 HB3 -0.02 0.10 -0.08 -0.04 1.79 1.74 2wc2A17 LYS 26 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 2wc2A17 LYS 26 HG3 -0.03 -0.03 0.12 -0.04 1.46 1.48 2wc2A17 LYS 26 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 2wc2A17 LYS 26 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 2wc2A17 LYS 26 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2wc2A17 LYS 26 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2wc2A17 SER 27 H -0.16 0.04 0.05 -0.55 8.46 7.85 2wc2A17 SER 27 HA -0.09 0.16 0.38 -0.75 4.49 4.18 2wc2A17 SER 27 HB2 -0.91 -0.01 0.03 -0.04 3.95 3.02 2wc2A17 SER 27 HB3 -0.29 0.12 0.02 -0.04 3.93 3.75 2wc2A17 THR 28 H -0.07 0.47 0.41 -0.55 8.28 8.54 2wc2A17 THR 28 HA -0.14 -0.07 0.69 -0.75 4.39 4.12 2wc2A17 THR 28 HB -0.08 -0.01 0.20 -0.04 4.32 4.39 2wc2A17 THR 28 HG23 -0.01 0.06 0.05 -0.04 1.22 1.28 2wc2A17 LEU 29 H -0.09 -0.00 -0.01 -0.55 8.37 7.73 2wc2A17 LEU 29 HA -0.07 0.25 0.58 -0.75 4.35 4.35 2wc2A17 LEU 29 HB2 -0.46 0.00 -0.19 -0.04 1.64 0.95 2wc2A17 LEU 29 HB3 -0.56 0.08 -0.12 -0.04 1.64 1.01 2wc2A17 LEU 29 HG -0.25 -0.06 -0.07 -0.04 1.64 1.21 2wc2A17 LEU 29 HD13 -0.79 0.01 -0.15 -0.04 0.93 -0.04 2wc2A17 LEU 29 HD23 -0.25 -0.15 -0.15 -0.04 0.89 0.30 2wc2A17 ILE 30 H -0.01 0.02 -0.07 -0.55 8.25 7.64 2wc2A17 ILE 30 HA 0.05 -0.03 0.61 -0.75 4.18 4.05 2wc2A17 ILE 30 HB 0.08 -0.02 0.11 -0.04 1.89 2.02 2wc2A17 ILE 30 HG12 0.18 0.05 -0.11 -0.04 1.49 1.57 2wc2A17 ILE 30 HG13 0.01 0.11 -1.01 -0.04 1.21 0.28 2wc2A17 ILE 30 HG23 0.06 0.00 0.13 -0.04 0.93 1.07 2wc2A17 ILE 30 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.76 2wc2A17 HIS 31 H 0.09 0.17 0.12 -0.55 8.41 8.24 2wc2A17 HIS 31 HA 0.03 -0.00 0.18 -0.75 4.63 4.08 2wc2A17 HIS 31 HB2 0.04 -0.22 0.57 -0.04 3.26 3.61 2wc2A17 HIS 31 HB3 -0.00 0.11 0.01 -0.04 3.20 3.27 2wc2A17 HIS 31 HD2 -0.01 -0.01 0.08 -0.04 6.97 6.98 2wc2A17 HIS 31 HE1 -0.01 0.04 -0.39 -0.04 7.75 7.34 2wc2A17 GLN 32 H -0.03 -0.37 0.25 -0.55 8.47 7.78 2wc2A17 GLN 32 HA -0.16 0.29 0.89 -0.75 4.36 4.62 2wc2A17 GLN 32 HB2 0.00 -0.02 -0.43 -0.04 2.15 1.66 2wc2A17 GLN 32 HB3 -0.01 -0.02 -0.15 -0.04 2.02 1.80 2wc2A17 GLN 32 HG2 -0.04 0.04 0.14 -0.04 2.40 2.50 2wc2A17 GLN 32 HG3 -0.01 0.05 0.01 -0.04 2.39 2.40 2wc2A17 GLN 32 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.87 2wc2A17 GLN 32 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2wc2A17 GLY 33 H -0.02 -0.55 0.23 -0.55 8.43 7.54 2wc2A17 GLY 33 HA2 -0.02 0.36 0.94 -0.51 4.01 4.78 2wc2A17 GLY 33 HA3 -0.02 0.12 0.14 -0.51 4.01 3.74 2wc2A17 GLU 34 H 0.01 -0.31 0.12 -0.55 8.60 7.87 2wc2A17 GLU 34 HA 0.02 0.25 0.74 -0.75 4.29 4.55 2wc2A17 GLU 34 HB2 0.04 -0.09 0.13 -0.04 2.09 2.13 2wc2A17 GLU 34 HB3 0.03 0.16 0.02 -0.04 1.99 2.16 2wc2A17 GLU 34 HG2 0.03 0.19 -0.02 -0.04 2.34 2.50 2wc2A17 GLU 34 HG3 0.02 0.09 -0.18 -0.04 2.34 2.23 2wc2A17 LYS 35 H 0.02 0.32 0.07 -0.55 8.42 8.27 2wc2A17 LYS 35 HA 0.00 -0.22 0.30 -0.75 4.32 3.65 2wc2A17 LYS 35 HB2 0.02 0.04 0.12 -0.04 1.87 2.00 2wc2A17 LYS 35 HB3 0.02 0.05 -0.13 -0.04 1.79 1.70 2wc2A17 LYS 35 HG2 0.02 0.07 -0.52 -0.04 1.46 0.99 2wc2A17 LYS 35 HG3 0.02 0.04 -0.03 -0.04 1.46 1.45 2wc2A17 LYS 35 HD2 0.02 0.09 -0.03 -0.04 1.69 1.74 2wc2A17 LYS 35 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2wc2A17 LYS 35 HE2 0.04 -0.13 -0.14 -0.04 2.99 2.73 2wc2A17 LYS 35 HE3 0.04 0.13 -0.03 -0.04 2.99 3.09 2wc2A17 ALA 36 H -0.02 -0.23 0.30 -0.55 8.40 7.90 2wc2A17 ALA 36 HA -0.02 0.10 0.52 -0.75 4.34 4.18 2wc2A17 ALA 36 HB3 -0.05 0.01 0.18 -0.04 1.41 1.51 2wc2A17 GLU 37 H -0.06 0.34 0.32 -0.55 8.60 8.65 2wc2A17 GLU 37 HA -0.60 0.21 0.82 -0.75 4.29 3.97 2wc2A17 GLU 37 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 2wc2A17 GLU 37 HB3 0.16 -0.06 0.15 -0.04 1.99 2.21 2wc2A17 GLU 37 HG2 0.25 0.03 -0.06 -0.04 2.34 2.52 2wc2A17 GLU 37 HG3 0.03 -0.07 -0.45 -0.04 2.34 1.81 2wc2A17 THR 38 H -0.14 0.12 0.03 -0.55 8.28 7.74 2wc2A17 THR 38 HA -0.15 0.06 0.94 -0.75 4.39 4.49 2wc2A17 THR 38 HB -0.25 0.00 -0.10 -0.04 4.32 3.93 2wc2A17 THR 38 HG23 -0.25 0.03 -0.19 -0.04 1.22 0.77 2wc2A17 LEU 39 H -0.29 0.74 0.36 -0.55 8.37 8.62 2wc2A17 LEU 39 HA -0.08 0.21 1.06 -0.75 4.35 4.80 2wc2A17 LEU 39 HB2 -0.28 -0.02 -0.02 -0.04 1.64 1.29 2wc2A17 LEU 39 HB3 -0.46 -0.05 0.04 -0.04 1.64 1.13 2wc2A17 LEU 39 HG 0.03 0.03 -0.52 -0.04 1.64 1.14 2wc2A17 LEU 39 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 2wc2A17 LEU 39 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 2wc2A17 TYR 40 H 0.26 0.59 0.19 -0.55 8.29 8.79 2wc2A17 TYR 40 HA 0.15 0.21 0.79 -0.75 4.56 4.95 2wc2A17 TYR 40 HB2 0.09 -0.09 -0.02 -0.04 3.06 3.00 2wc2A17 TYR 40 HB3 0.12 0.02 -0.19 -0.04 2.98 2.89 2wc2A17 TYR 40 HD2 0.09 0.01 -0.24 -0.04 7.15 6.97 2wc2A17 TYR 40 HE2 0.07 0.06 -0.17 -0.04 6.85 6.77 2wc2A17 TYR 41 H 0.36 0.85 -0.04 -0.55 8.29 8.92 2wc2A17 TYR 41 HA 0.11 0.14 0.78 -0.75 4.56 4.83 2wc2A17 TYR 41 HB2 0.38 0.02 0.11 -0.04 3.06 3.53 2wc2A17 TYR 41 HB3 0.24 -0.17 0.32 -0.04 2.98 3.33 2wc2A17 TYR 41 HD2 -0.05 -0.05 -0.46 -0.04 7.15 6.55 2wc2A17 TYR 41 HE2 -0.30 -0.09 -0.13 -0.04 6.85 6.29 2wc2A17 ILE 42 H 0.14 0.23 -0.10 -0.55 8.25 7.98 2wc2A17 ILE 42 HA 0.13 -0.10 0.31 -0.75 4.18 3.76 2wc2A17 ILE 42 HB 0.05 0.42 0.04 -0.04 1.89 2.35 2wc2A17 ILE 42 HG12 0.07 -0.02 -0.13 -0.04 1.49 1.36 2wc2A17 ILE 42 HG13 0.01 0.02 -0.02 -0.04 1.21 1.19 2wc2A17 ILE 42 HG23 0.03 -0.09 -0.19 -0.04 0.93 0.64 2wc2A17 ILE 42 HD13 0.02 0.01 0.01 -0.04 0.88 0.87 2wc2A17 VAL 43 H 0.10 0.48 0.54 -0.55 8.24 8.81 2wc2A17 VAL 43 HA 0.04 0.07 0.56 -0.75 4.13 4.04 2wc2A17 VAL 43 HB 0.00 -0.12 0.26 -0.04 2.12 2.22 2wc2A17 VAL 43 HG13 -0.09 0.01 -0.04 -0.04 0.97 0.81 2wc2A17 VAL 43 HG23 -0.05 0.01 0.09 -0.04 0.95 0.96 2wc2A17 LYS 44 H 0.02 0.24 0.22 -0.55 8.42 8.34 2wc2A17 LYS 44 HA 0.01 0.10 0.85 -0.75 4.32 4.52 2wc2A17 LYS 44 HB2 0.01 -0.05 0.24 -0.04 1.87 2.03 2wc2A17 LYS 44 HB3 0.01 0.06 0.04 -0.04 1.79 1.86 2wc2A17 LYS 44 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 2wc2A17 LYS 44 HG3 0.00 -0.03 -0.12 -0.04 1.46 1.26 2wc2A17 LYS 44 HD2 0.01 0.05 -0.02 -0.04 1.69 1.68 2wc2A17 LYS 44 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 2wc2A17 LYS 44 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2wc2A17 LYS 44 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 2wc2A17 GLY 45 H 0.01 0.16 0.02 -0.55 8.43 8.07 2wc2A17 GLY 45 HA2 -0.01 0.17 0.43 -0.51 4.01 4.09 2wc2A17 GLY 45 HA3 -0.01 0.08 0.24 -0.51 4.01 3.80 2wc2A17 SER 46 H -0.02 0.21 0.04 -0.55 8.46 8.15 2wc2A17 SER 46 HA -0.00 0.22 0.73 -0.75 4.49 4.68 2wc2A17 SER 46 HB2 -0.00 -0.18 -0.37 -0.04 3.95 3.35 2wc2A17 SER 46 HB3 -0.00 0.05 -1.19 -0.04 3.93 2.75 2wc2A17 VAL 47 H -0.01 0.20 0.11 -0.55 8.24 8.00 2wc2A17 VAL 47 HA -0.04 -0.18 1.08 -0.75 4.13 4.23 2wc2A17 VAL 47 HB -0.09 0.22 -0.09 -0.04 2.12 2.12 2wc2A17 VAL 47 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.62 2wc2A17 VAL 47 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.76 2wc2A17 ALA 48 H -0.07 1.03 0.22 -0.55 8.40 9.04 2wc2A17 ALA 48 HA 0.02 0.16 1.10 -0.75 4.34 4.87 2wc2A17 ALA 48 HB3 0.02 -0.01 0.04 -0.04 1.41 1.43 2wc2A17 VAL 49 H -0.38 0.28 0.17 -0.55 8.24 7.76 2wc2A17 VAL 49 HA -0.42 0.06 0.26 -0.75 4.13 3.28 2wc2A17 VAL 49 HB -0.74 -0.10 -0.21 -0.04 2.12 1.03 2wc2A17 VAL 49 HG13 -1.72 0.01 -0.09 -0.04 0.97 -0.87 2wc2A17 VAL 49 HG23 -0.67 0.07 -0.02 -0.04 0.95 0.29 2wc2A17 LEU 50 H -0.30 0.02 -0.03 -0.55 8.37 7.52 2wc2A17 LEU 50 HA -0.24 0.01 1.00 -0.75 4.35 4.37 2wc2A17 LEU 50 HB2 -0.22 0.04 -0.93 -0.04 1.64 0.49 2wc2A17 LEU 50 HB3 -0.30 0.05 -0.50 -0.04 1.64 0.84 2wc2A17 LEU 50 HG -1.18 0.03 -0.37 -0.04 1.64 0.08 2wc2A17 LEU 50 HD13 -0.39 0.03 -0.18 -0.04 0.93 0.36 2wc2A17 LEU 50 HD23 -0.54 0.00 -0.08 -0.04 0.89 0.23 2wc2A17 ILE 51 H -0.04 0.57 0.24 -0.55 8.25 8.48 2wc2A17 ILE 51 HA 0.20 0.13 0.93 -0.75 4.18 4.69 2wc2A17 ILE 51 HB 0.10 0.11 0.07 -0.04 1.89 2.13 2wc2A17 ILE 51 HG12 0.05 0.06 -0.04 -0.04 1.49 1.51 2wc2A17 ILE 51 HG13 -0.03 -0.09 0.07 -0.04 1.21 1.13 2wc2A17 ILE 51 HG23 0.23 0.02 -0.20 -0.04 0.93 0.93 2wc2A17 ILE 51 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.71 2wc2A17 LYS 52 H 0.09 0.21 0.17 -0.55 8.42 8.33 2wc2A17 LYS 52 HA 0.05 0.31 0.80 -0.75 4.32 4.72 2wc2A17 LYS 52 HB2 -0.00 0.02 0.03 -0.04 1.87 1.87 2wc2A17 LYS 52 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.68 2wc2A17 LYS 52 HG2 -0.07 0.04 -0.25 -0.04 1.46 1.14 2wc2A17 LYS 52 HG3 -0.11 -0.10 -0.20 -0.04 1.46 1.01 2wc2A17 LYS 52 HD2 -0.20 -0.11 -0.21 -0.04 1.69 1.13 2wc2A17 LYS 52 HD3 -0.08 0.04 -0.12 -0.04 1.68 1.48 2wc2A17 LYS 52 HE2 -0.29 0.02 -0.11 -0.04 2.99 2.57 2wc2A17 LYS 52 HE3 -0.20 -0.01 -0.09 -0.04 2.99 2.66 2wc2A17 ASP 53 H 0.01 0.22 0.14 -0.55 8.40 8.23 2wc2A17 ASP 53 HA 0.01 0.27 0.68 -0.75 4.63 4.83 2wc2A17 ASP 53 HB2 0.01 0.25 0.19 -0.04 2.71 3.12 2wc2A17 ASP 53 HB3 0.00 -0.43 0.08 -0.04 2.70 2.32 2wc2A17 GLU 54 H -0.00 0.17 0.19 -0.55 8.60 8.42 2wc2A17 GLU 54 HA -0.00 0.24 0.73 -0.75 4.29 4.50 2wc2A17 GLU 54 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 2wc2A17 GLU 54 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 2wc2A17 GLU 54 HG2 -0.00 0.02 0.12 -0.04 2.34 2.44 2wc2A17 GLU 54 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 2wc2A17 GLU 55 H -0.00 -0.14 -0.27 -0.55 8.60 7.64 2wc2A17 GLU 55 HA -0.01 0.28 0.76 -0.75 4.29 4.58 2wc2A17 GLU 55 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 2wc2A17 GLU 55 HB3 -0.01 0.09 0.07 -0.04 1.99 2.10 2wc2A17 GLU 55 HG2 -0.01 0.09 -0.05 -0.04 2.34 2.33 2wc2A17 GLU 55 HG3 -0.00 -0.28 0.06 -0.04 2.34 2.07 2wc2A17 GLY 56 H -0.00 0.16 -0.44 -0.55 8.43 7.60 2wc2A17 GLY 56 HA2 -0.01 0.14 0.31 -0.51 4.01 3.94 2wc2A17 GLY 56 HA3 -0.01 0.08 0.20 -0.51 4.01 3.77 2wc2A17 LYS 57 H 0.00 -0.13 -0.17 -0.55 8.42 7.57 2wc2A17 LYS 57 HA 0.01 0.19 0.68 -0.75 4.32 4.45 2wc2A17 LYS 57 HB2 0.00 -0.07 0.01 -0.04 1.87 1.78 2wc2A17 LYS 57 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 2wc2A17 LYS 57 HG2 0.00 0.01 -0.11 -0.04 1.46 1.32 2wc2A17 LYS 57 HG3 0.00 0.05 -0.04 -0.04 1.46 1.44 2wc2A17 LYS 57 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 2wc2A17 LYS 57 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2wc2A17 LYS 57 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2wc2A17 LYS 57 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 2wc2A17 GLU 58 H 0.04 0.23 0.08 -0.55 8.60 8.39 2wc2A17 GLU 58 HA 0.12 0.76 1.16 -0.75 4.29 5.58 2wc2A17 GLU 58 HB2 0.38 -0.04 0.01 -0.04 2.09 2.40 2wc2A17 GLU 58 HB3 0.14 -0.03 -0.15 -0.04 1.99 1.91 2wc2A17 GLU 58 HG2 0.04 0.10 0.03 -0.04 2.34 2.47 2wc2A17 GLU 58 HG3 0.09 -0.03 0.15 -0.04 2.34 2.50 2wc2A17 MET 59 H 0.01 0.41 0.14 -0.55 8.47 8.48 2wc2A17 MET 59 HA -0.04 0.13 0.86 -0.75 4.52 4.71 2wc2A17 MET 59 HB2 -0.03 0.03 -0.07 -0.04 2.15 2.04 2wc2A17 MET 59 HB3 -0.05 0.10 -0.06 -0.04 2.03 1.97 2wc2A17 MET 59 HG2 -0.01 0.00 -0.16 -0.04 2.63 2.41 2wc2A17 MET 59 HG3 -0.00 -0.13 -0.35 -0.04 2.56 2.03 2wc2A17 MET 59 HE3 -0.02 0.00 -0.05 -0.04 2.10 1.99 2wc2A17 ILE 60 H -0.11 0.12 0.11 -0.55 8.25 7.82 2wc2A17 ILE 60 HA -0.27 0.09 0.59 -0.75 4.18 3.82 2wc2A17 ILE 60 HB -0.16 -0.03 0.14 -0.04 1.89 1.79 2wc2A17 ILE 60 HG12 -0.20 0.06 -0.13 -0.04 1.49 1.18 2wc2A17 ILE 60 HG13 -0.11 -0.06 0.05 -0.04 1.21 1.05 2wc2A17 ILE 60 HG23 -0.61 0.02 -0.17 -0.04 0.93 0.13 2wc2A17 ILE 60 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.78 2wc2A17 LEU 61 H -0.31 0.32 0.51 -0.55 8.37 8.35 2wc2A17 LEU 61 HA -0.16 0.23 0.83 -0.75 4.35 4.50 2wc2A17 LEU 61 HB2 -0.09 0.06 0.11 -0.04 1.64 1.68 2wc2A17 LEU 61 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.51 2wc2A17 LEU 61 HG -0.05 -0.03 -0.08 -0.04 1.64 1.44 2wc2A17 LEU 61 HD13 -0.44 -0.03 -0.26 -0.04 0.93 0.17 2wc2A17 LEU 61 HD23 -0.16 0.01 -0.22 -0.04 0.89 0.47 2wc2A17 SER 62 H -0.53 0.49 0.20 -0.55 8.46 8.08 2wc2A17 SER 62 HA -0.38 0.18 0.52 -0.75 4.49 4.06 2wc2A17 SER 62 HB2 -0.30 0.18 -0.36 -0.04 3.95 3.44 2wc2A17 SER 62 HB3 -0.59 -0.12 -0.11 -0.04 3.93 3.07 2wc2A17 TYR 63 H -0.16 0.42 0.29 -0.55 8.29 8.28 2wc2A17 TYR 63 HA -0.18 -0.09 0.83 -0.75 4.56 4.37 2wc2A17 TYR 63 HB2 -0.08 0.06 -0.02 -0.04 3.06 2.98 2wc2A17 TYR 63 HB3 -0.10 0.16 0.26 -0.04 2.98 3.26 2wc2A17 TYR 63 HD2 -0.09 -0.01 -0.05 -0.04 7.15 6.95 2wc2A17 TYR 63 HE2 -0.07 0.00 -0.10 -0.04 6.85 6.64 2wc2A17 LEU 64 H 0.06 0.47 0.34 -0.55 8.37 8.69 2wc2A17 LEU 64 HA 0.02 0.21 0.81 -0.75 4.35 4.64 2wc2A17 LEU 64 HB2 0.00 -0.23 0.09 -0.04 1.64 1.46 2wc2A17 LEU 64 HB3 0.02 0.01 0.22 -0.04 1.64 1.86 2wc2A17 LEU 64 HG -0.09 -0.07 -0.05 -0.04 1.64 1.38 2wc2A17 LEU 64 HD13 0.06 -0.01 0.08 -0.04 0.93 1.02 2wc2A17 LEU 64 HD23 0.00 0.02 -0.10 -0.04 0.89 0.76 2wc2A17 ASN 65 H 0.01 0.19 0.23 -0.55 8.53 8.42 2wc2A17 ASN 65 HA -0.00 0.14 0.86 -0.75 4.76 5.01 2wc2A17 ASN 65 HB2 0.01 -0.05 0.05 -0.04 2.88 2.85 2wc2A17 ASN 65 HB3 0.01 0.34 0.11 -0.04 2.79 3.21 2wc2A17 ASN 65 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 2wc2A17 ASN 65 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2wc2A17 GLN 66 H -0.00 0.08 0.08 -0.55 8.47 8.09 2wc2A17 GLN 66 HA 0.02 0.16 0.48 -0.75 4.36 4.27 2wc2A17 GLN 66 HB2 0.00 -0.18 0.20 -0.04 2.15 2.13 2wc2A17 GLN 66 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2wc2A17 GLN 66 HG2 0.01 0.05 0.17 -0.04 2.40 2.59 2wc2A17 GLN 66 HG3 0.01 -0.01 1.31 -0.04 2.39 3.66 2wc2A17 GLN 66 HE21 -0.00 0.03 0.05 -0.04 6.97 7.01 2wc2A17 GLN 66 HE22 -0.00 -0.04 0.09 -0.04 7.69 7.70 2wc2A17 GLY 67 H 0.07 0.52 0.43 -0.55 8.43 8.90 2wc2A17 GLY 67 HA2 0.04 0.07 0.60 -0.51 4.01 4.21 2wc2A17 GLY 67 HA3 0.23 -0.05 0.40 -0.51 4.01 4.09 2wc2A17 ASP 68 H -0.04 0.30 -0.26 -0.55 8.40 7.85 2wc2A17 ASP 68 HA -0.26 0.14 0.64 -0.75 4.63 4.39 2wc2A17 ASP 68 HB2 -0.02 0.40 0.20 -0.04 2.71 3.25 2wc2A17 ASP 68 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 2wc2A17 PHE 69 H 0.12 0.15 0.21 -0.55 8.34 8.27 2wc2A17 PHE 69 HA -0.19 0.22 1.04 -0.75 4.62 4.93 2wc2A17 PHE 69 HB2 -0.02 -0.01 0.01 -0.04 3.15 3.08 2wc2A17 PHE 69 HB3 -0.07 -0.10 0.05 -0.04 3.06 2.90 2wc2A17 PHE 69 HD2 -0.21 -0.05 -0.03 -0.04 7.28 6.96 2wc2A17 PHE 69 HE2 -0.27 0.04 -0.06 -0.04 7.38 7.05 2wc2A17 PHE 69 HZ -0.17 0.01 -0.16 -0.04 7.32 6.97 2wc2A17 ILE 70 H 0.25 0.21 0.15 -0.55 8.25 8.31 2wc2A17 ILE 70 HA 0.31 0.11 0.80 -0.75 4.18 4.65 2wc2A17 ILE 70 HB 0.28 0.39 0.22 -0.04 1.89 2.73 2wc2A17 ILE 70 HG12 0.13 0.04 0.07 -0.04 1.49 1.69 2wc2A17 ILE 70 HG13 0.12 0.02 -0.39 -0.04 1.21 0.92 2wc2A17 ILE 70 HG23 0.11 -0.01 -0.21 -0.04 0.93 0.79 2wc2A17 ILE 70 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.68 2wc2A17 GLY 71 H 0.26 0.26 0.13 -0.55 8.43 8.54 2wc2A17 GLY 71 HA2 0.14 0.31 0.61 -0.51 4.01 4.57 2wc2A17 GLY 71 HA3 0.10 0.09 0.32 -0.51 4.01 4.01 2wc2A17 GLU 72 H 0.04 0.14 -0.29 -0.55 8.60 7.93 2wc2A17 GLU 72 HA -0.01 0.14 0.42 -0.75 4.29 4.09 2wc2A17 GLU 72 HB2 0.03 0.09 -0.00 -0.04 2.09 2.17 2wc2A17 GLU 72 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 2wc2A17 GLU 72 HG2 -0.29 0.06 -0.20 -0.04 2.34 1.87 2wc2A17 GLU 72 HG3 -0.06 0.12 -0.11 -0.04 2.34 2.26 2wc2A17 LEU 73 H -0.25 0.02 -0.20 -0.55 8.37 7.39 2wc2A17 LEU 73 HA -0.35 0.16 0.30 -0.75 4.35 3.71 2wc2A17 LEU 73 HB2 -0.68 -0.17 0.04 -0.04 1.64 0.80 2wc2A17 LEU 73 HB3 -0.25 0.18 -0.03 -0.04 1.64 1.50 2wc2A17 LEU 73 HG -1.65 0.13 0.06 -0.04 1.64 0.14 2wc2A17 LEU 73 HD13 -0.41 0.02 0.05 -0.04 0.93 0.55 2wc2A17 LEU 73 HD23 -1.36 -0.01 -0.05 -0.04 0.89 -0.57 2wc2A17 GLY 74 H -0.09 0.10 -1.01 -0.55 8.43 6.89 2wc2A17 GLY 74 HA2 -0.06 0.03 0.32 -0.51 4.01 3.79 2wc2A17 GLY 74 HA3 -0.06 0.14 0.83 -0.51 4.01 4.42 2wc2A17 LEU 75 H -0.07 0.14 0.13 -0.55 8.37 8.02 2wc2A17 LEU 75 HA -0.18 0.24 0.70 -0.75 4.35 4.36 2wc2A17 LEU 75 HB2 -0.34 -0.02 0.01 -0.04 1.64 1.25 2wc2A17 LEU 75 HB3 -0.31 0.09 0.02 -0.04 1.64 1.39 2wc2A17 LEU 75 HG 0.11 -0.05 0.11 -0.04 1.64 1.77 2wc2A17 LEU 75 HD13 0.36 0.00 -0.22 -0.04 0.93 1.03 2wc2A17 LEU 75 HD23 -0.21 0.01 -0.23 -0.04 0.89 0.42 2wc2A17 PHE 76 H 0.12 0.31 0.26 -0.55 8.34 8.48 2wc2A17 PHE 76 HA 0.07 0.24 0.72 -0.75 4.62 4.89 2wc2A17 PHE 76 HB2 0.03 -0.10 0.04 -0.04 3.15 3.08 2wc2A17 PHE 76 HB3 -0.07 0.06 0.06 -0.04 3.06 3.07 2wc2A17 PHE 76 HD2 -0.03 -0.01 0.00 -0.04 7.28 7.20 2wc2A17 PHE 76 HE2 -0.04 -0.00 -0.02 -0.04 7.38 7.28 2wc2A17 PHE 76 HZ -0.03 0.02 -0.05 -0.04 7.32 7.21 2wc2A17 GLU 77 H -0.02 0.07 0.01 -0.55 8.60 8.12 2wc2A17 GLU 77 HA -0.24 0.13 0.40 -0.75 4.29 3.82 2wc2A17 GLU 77 HB2 -0.20 0.05 0.01 -0.04 2.09 1.91 2wc2A17 GLU 77 HB3 -0.16 -0.24 -0.12 -0.04 1.99 1.43 2wc2A17 GLU 77 HG2 -0.10 0.31 -0.07 -0.04 2.34 2.45 2wc2A17 GLU 77 HG3 -0.07 -0.21 -0.48 -0.04 2.34 1.54 2wc2A17 GLU 78 H -0.00 -0.19 -0.53 -0.55 8.60 7.33 2wc2A17 GLU 78 HA 0.06 0.07 -0.03 -0.75 4.29 3.63 2wc2A17 GLU 78 HB2 -0.01 0.09 -0.22 -0.04 2.09 1.91 2wc2A17 GLU 78 HB3 -0.02 0.06 0.26 -0.04 1.99 2.25 2wc2A17 GLU 78 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 2wc2A17 GLU 78 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.29 2wc2A17 GLY 79 H -0.02 -0.19 -0.17 -0.55 8.43 7.50 2wc2A17 GLY 79 HA2 -0.03 -0.06 0.25 -0.51 4.01 3.67 2wc2A17 GLY 79 HA3 -0.02 0.15 0.22 -0.51 4.01 3.84 2wc2A17 GLN 80 H -0.01 0.15 0.11 -0.55 8.47 8.18 2wc2A17 GLN 80 HA 0.01 -0.08 0.28 -0.75 4.36 3.81 2wc2A17 GLN 80 HB2 0.03 0.24 0.18 -0.04 2.15 2.55 2wc2A17 GLN 80 HB3 0.04 -0.06 0.07 -0.04 2.02 2.03 2wc2A17 GLN 80 HG2 0.04 0.11 -0.84 -0.04 2.40 1.68 2wc2A17 GLN 80 HG3 0.07 0.02 -0.16 -0.04 2.39 2.27 2wc2A17 GLN 80 HE21 0.11 -0.08 -0.22 -0.04 6.97 6.73 2wc2A17 GLN 80 HE22 0.23 0.05 0.08 -0.04 7.69 8.01 2wc2A17 GLU 81 H -0.00 -0.25 0.03 -0.55 8.60 7.83 2wc2A17 GLU 81 HA 0.00 0.01 0.06 -0.75 4.29 3.61 2wc2A17 GLU 81 HB2 0.00 0.36 -0.35 -0.04 2.09 2.06 2wc2A17 GLU 81 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.97 2wc2A17 GLU 81 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 2wc2A17 GLU 81 HG3 0.00 0.14 0.14 -0.04 2.34 2.58 2wc2A17 ARG 82 H 0.00 0.07 -0.02 -0.55 8.46 7.96 2wc2A17 ARG 82 HA 0.03 0.12 0.47 -0.75 4.34 4.20 2wc2A17 ARG 82 HB2 0.01 -0.37 0.22 -0.04 1.90 1.72 2wc2A17 ARG 82 HB3 -0.01 0.18 -0.48 -0.04 1.80 1.45 2wc2A17 ARG 82 HG2 0.02 0.17 -0.31 -0.04 1.67 1.51 2wc2A17 ARG 82 HG3 -0.01 -0.33 0.00 -0.04 1.67 1.29 2wc2A17 ARG 82 HD2 -0.12 0.13 -0.29 -0.04 3.22 2.90 2wc2A17 ARG 82 HD3 -0.06 0.01 -0.23 -0.04 3.22 2.91 2wc2A17 SER 83 H 0.00 0.70 0.35 -0.55 8.46 8.97 2wc2A17 SER 83 HA 0.01 0.09 0.34 -0.75 4.49 4.18 2wc2A17 SER 83 HB2 -0.01 0.18 0.02 -0.04 3.95 4.11 2wc2A17 SER 83 HB3 -0.02 0.06 0.11 -0.04 3.93 4.05 2wc2A17 ALA 84 H 0.10 0.30 -0.86 -0.55 8.40 7.39 2wc2A17 ALA 84 HA 0.24 -0.13 0.42 -0.75 4.34 4.11 2wc2A17 ALA 84 HB3 0.23 0.12 0.09 -0.04 1.41 1.81 2wc2A17 TRP 85 H 0.23 0.03 0.42 -0.55 7.97 8.11 2wc2A17 TRP 85 HA -0.02 0.06 0.41 -0.75 4.62 4.31 2wc2A17 TRP 85 HB2 0.01 0.59 -0.03 -0.04 3.23 3.76 2wc2A17 TRP 85 HB3 0.01 -0.17 -0.12 -0.04 3.23 2.91 2wc2A17 TRP 85 HD1 0.02 -0.20 0.07 -0.04 7.22 7.07 2wc2A17 TRP 85 HE1 0.03 0.05 0.02 -0.04 10.20 10.26 2wc2A17 TRP 85 HE3 -0.00 0.18 0.03 -0.04 7.59 7.76 2wc2A17 TRP 85 HZ2 0.01 0.05 0.03 -0.04 7.44 7.49 2wc2A17 TRP 85 HZ3 -0.01 0.06 -0.05 -0.04 7.13 7.08 2wc2A17 TRP 85 HH2 -0.01 0.05 -0.09 -0.04 7.19 7.11 2wc2A17 VAL 86 H 0.06 0.10 0.38 -0.55 8.24 8.23 2wc2A17 VAL 86 HA -0.14 0.25 0.95 -0.75 4.13 4.42 2wc2A17 VAL 86 HB -0.09 -0.11 -0.07 -0.04 2.12 1.81 2wc2A17 VAL 86 HG13 -0.03 0.07 0.04 -0.04 0.97 1.01 2wc2A17 VAL 86 HG23 0.13 0.08 -0.18 -0.04 0.95 0.94 2wc2A17 ARG 87 H -0.14 0.16 -0.02 -0.55 8.46 7.91 2wc2A17 ARG 87 HA -0.12 -0.11 0.45 -0.75 4.34 3.81 2wc2A17 ARG 87 HB2 -0.19 0.05 0.06 -0.04 1.90 1.78 2wc2A17 ARG 87 HB3 -0.17 0.21 0.08 -0.04 1.80 1.88 2wc2A17 ARG 87 HG2 -0.09 0.07 -0.17 -0.04 1.67 1.44 2wc2A17 ARG 87 HG3 -0.09 0.00 0.04 -0.04 1.67 1.59 2wc2A17 ARG 87 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 2wc2A17 ARG 87 HD3 -0.12 -0.01 -0.04 -0.04 3.22 3.02 2wc2A17 ALA 88 H -0.15 0.34 -0.49 -0.55 8.40 7.56 2wc2A17 ALA 88 HA -0.12 0.00 0.42 -0.75 4.34 3.89 2wc2A17 ALA 88 HB3 -0.18 0.00 0.05 -0.04 1.41 1.24 2wc2A17 LYS 89 H -0.06 0.40 0.58 -0.55 8.42 8.79 2wc2A17 LYS 89 HA -0.03 0.24 1.04 -0.75 4.32 4.81 2wc2A17 LYS 89 HB2 0.04 -0.08 -0.39 -0.04 1.87 1.41 2wc2A17 LYS 89 HB3 -0.02 0.11 -0.32 -0.04 1.79 1.52 2wc2A17 LYS 89 HG2 -0.08 0.01 -0.09 -0.04 1.46 1.26 2wc2A17 LYS 89 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.37 2wc2A17 LYS 89 HD2 0.05 -0.00 -0.17 -0.04 1.69 1.53 2wc2A17 LYS 89 HD3 -0.06 0.01 -0.20 -0.04 1.68 1.39 2wc2A17 LYS 89 HE2 -0.49 0.04 -0.07 -0.04 2.99 2.43 2wc2A17 LYS 89 HE3 -0.21 -0.01 -0.07 -0.04 2.99 2.65 2wc2A17 THR 90 H -0.06 0.14 0.37 -0.55 8.28 8.18 2wc2A17 THR 90 HA -0.04 0.20 0.75 -0.75 4.39 4.54 2wc2A17 THR 90 HB -0.03 0.05 -0.12 -0.04 4.32 4.18 2wc2A17 THR 90 HG23 -0.04 0.04 0.08 -0.04 1.22 1.26 2wc2A17 ALA 91 H -0.03 0.23 0.15 -0.55 8.40 8.21 2wc2A17 ALA 91 HA -0.03 0.34 1.01 -0.75 4.34 4.91 2wc2A17 ALA 91 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 2wc2A17 CYS 92 H -0.04 0.41 0.12 -0.55 8.50 8.44 2wc2A17 CYS 92 HA -0.01 0.39 0.95 -0.75 4.58 5.16 2wc2A17 CYS 92 HB2 0.01 -0.25 -0.18 -0.04 2.97 2.51 2wc2A17 CYS 92 HB3 -0.00 -0.09 -0.14 -0.04 2.97 2.69 2wc2A17 GLU 93 H 0.03 0.30 -0.02 -0.55 8.60 8.36 2wc2A17 GLU 93 HA 0.01 -0.16 0.87 -0.75 4.29 4.25 2wc2A17 GLU 93 HB2 0.03 -0.02 0.17 -0.04 2.09 2.23 2wc2A17 GLU 93 HB3 0.06 0.04 -0.03 -0.04 1.99 2.02 2wc2A17 GLU 93 HG2 -0.06 -0.05 -0.00 -0.04 2.34 2.18 2wc2A17 GLU 93 HG3 -0.01 0.08 -0.49 -0.04 2.34 1.87 2wc2A17 VAL 94 H 0.13 0.23 -0.04 -0.55 8.24 8.01 2wc2A17 VAL 94 HA 0.16 0.26 0.83 -0.75 4.13 4.63 2wc2A17 VAL 94 HB 0.28 -0.11 -0.54 -0.04 2.12 1.71 2wc2A17 VAL 94 HG13 0.13 -0.01 -0.37 -0.04 0.97 0.67 2wc2A17 VAL 94 HG23 0.31 0.02 -0.17 -0.04 0.95 1.07 2wc2A17 ALA 95 H 0.25 0.85 0.23 -0.55 8.40 9.17 2wc2A17 ALA 95 HA 0.12 0.28 0.40 -0.75 4.34 4.38 2wc2A17 ALA 95 HB3 0.18 0.03 0.08 -0.04 1.41 1.66 2wc2A17 GLU 96 H 0.17 0.92 0.09 -0.55 8.60 9.23 2wc2A17 GLU 96 HA 0.03 0.26 1.24 -0.75 4.29 5.07 2wc2A17 GLU 96 HB2 -0.33 0.06 -0.02 -0.04 2.09 1.76 2wc2A17 GLU 96 HB3 0.25 -0.20 -0.16 -0.04 1.99 1.84 2wc2A17 GLU 96 HG2 0.29 0.17 0.08 -0.04 2.34 2.84 2wc2A17 GLU 96 HG3 0.15 -0.03 0.25 -0.04 2.34 2.67 2wc2A17 ILE 97 H -0.06 0.39 0.33 -0.55 8.25 8.35 2wc2A17 ILE 97 HA -0.02 0.22 0.81 -0.75 4.18 4.44 2wc2A17 ILE 97 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 2wc2A17 ILE 97 HG12 -0.01 -0.08 -0.23 -0.04 1.49 1.13 2wc2A17 ILE 97 HG13 0.02 -0.08 -0.12 -0.04 1.21 0.99 2wc2A17 ILE 97 HG23 0.04 0.06 0.10 -0.04 0.93 1.08 2wc2A17 ILE 97 HD13 -0.05 0.07 -0.34 -0.04 0.88 0.52 2wc2A17 SER 98 H 0.02 0.24 0.23 -0.55 8.46 8.40 2wc2A17 SER 98 HA 0.00 0.14 0.94 -0.75 4.49 4.82 2wc2A17 SER 98 HB2 0.03 0.10 0.17 -0.04 3.95 4.20 2wc2A17 SER 98 HB3 0.06 -0.01 0.27 -0.04 3.93 4.20 2wc2A17 TYR 99 H 0.29 0.41 0.21 -0.55 8.29 8.66 2wc2A17 TYR 99 HA 0.30 -0.07 0.31 -0.75 4.56 4.33 2wc2A17 TYR 99 HB2 0.17 0.03 0.07 -0.04 3.06 3.29 2wc2A17 TYR 99 HB3 -0.16 -0.01 -0.00 -0.04 2.98 2.76 2wc2A17 TYR 99 HD2 0.05 -0.02 0.02 -0.04 7.15 7.16 2wc2A17 TYR 99 HE2 0.04 0.07 0.08 -0.04 6.85 7.01 2wc2A17 LYS 100 H 0.17 0.05 -0.52 -0.55 8.42 7.56 2wc2A17 LYS 100 HA -0.21 0.19 0.70 -0.75 4.32 4.25 2wc2A17 LYS 100 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 2wc2A17 LYS 100 HB3 0.02 -0.06 0.12 -0.04 1.79 1.83 2wc2A17 LYS 100 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.40 2wc2A17 LYS 100 HG3 -0.03 0.03 -0.22 -0.04 1.46 1.20 2wc2A17 LYS 100 HD2 -0.07 0.03 0.01 -0.04 1.69 1.62 2wc2A17 LYS 100 HD3 -0.13 -0.01 0.05 -0.04 1.68 1.54 2wc2A17 LYS 100 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2wc2A17 LYS 100 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2wc2A17 LYS 101 H 0.07 0.17 0.02 -0.55 8.42 8.12 2wc2A17 LYS 101 HA 0.01 0.14 0.43 -0.75 4.32 4.15 2wc2A17 LYS 101 HB2 0.04 0.03 0.09 -0.04 1.87 1.99 2wc2A17 LYS 101 HB3 0.06 -0.02 0.20 -0.04 1.79 1.99 2wc2A17 LYS 101 HG2 0.08 -0.00 -0.27 -0.04 1.46 1.23 2wc2A17 LYS 101 HG3 0.07 -0.01 -0.05 -0.04 1.46 1.42 2wc2A17 LYS 101 HD2 0.13 0.06 0.02 -0.04 1.69 1.86 2wc2A17 LYS 101 HD3 0.06 -0.04 0.04 -0.04 1.68 1.70 2wc2A17 LYS 101 HE2 0.05 -0.19 0.09 -0.04 2.99 2.91 2wc2A17 LYS 101 HE3 0.08 0.24 0.08 -0.04 2.99 3.35 2wc2A17 PHE 102 H 0.22 0.48 0.01 -0.55 8.34 8.50 2wc2A17 PHE 102 HA -0.08 0.12 0.39 -0.75 4.62 4.30 2wc2A17 PHE 102 HB2 -0.00 0.06 -0.13 -0.04 3.15 3.04 2wc2A17 PHE 102 HB3 0.07 -0.02 -0.20 -0.04 3.06 2.87 2wc2A17 PHE 102 HD2 0.22 0.00 -0.08 -0.04 7.28 7.38 2wc2A17 PHE 102 HE2 0.24 0.05 -0.11 -0.04 7.38 7.52 2wc2A17 PHE 102 HZ -0.08 -0.00 -0.09 -0.04 7.32 7.10 2wc2A17 ARG 103 H 0.39 0.26 -0.15 -0.55 8.46 8.41 2wc2A17 ARG 103 HA -0.28 -0.04 0.34 -0.75 4.34 3.61 2wc2A17 ARG 103 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.88 2wc2A17 ARG 103 HB3 0.08 0.25 0.21 -0.04 1.80 2.30 2wc2A17 ARG 103 HG2 -0.08 0.25 0.13 -0.04 1.67 1.93 2wc2A17 ARG 103 HG3 -0.07 0.00 -0.40 -0.04 1.67 1.16 2wc2A17 ARG 103 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 2wc2A17 ARG 103 HD3 -0.14 -0.02 0.01 -0.04 3.22 3.03 2wc2A17 GLN 104 H -0.08 0.15 -1.05 -0.55 8.47 6.94 2wc2A17 GLN 104 HA -0.09 0.10 0.50 -0.75 4.36 4.12 2wc2A17 GLN 104 HB2 -0.06 0.15 0.09 -0.04 2.15 2.29 2wc2A17 GLN 104 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.94 2wc2A17 GLN 104 HG2 -0.05 0.14 -0.01 -0.04 2.40 2.43 2wc2A17 GLN 104 HG3 -0.04 -0.03 0.00 -0.04 2.39 2.28 2wc2A17 GLN 104 HE21 -0.04 -0.01 -0.00 -0.04 6.97 6.88 2wc2A17 GLN 104 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.59 2wc2A17 LEU 105 H -0.21 0.38 0.03 -0.55 8.37 8.02 2wc2A17 LEU 105 HA -0.21 0.16 0.85 -0.75 4.35 4.40 2wc2A17 LEU 105 HB2 -0.75 0.06 0.10 -0.04 1.64 1.00 2wc2A17 LEU 105 HB3 -0.49 0.08 0.19 -0.04 1.64 1.37 2wc2A17 LEU 105 HG -0.18 -0.06 -0.06 -0.04 1.64 1.30 2wc2A17 LEU 105 HD13 0.12 -0.02 -0.27 -0.04 0.93 0.73 2wc2A17 LEU 105 HD23 -0.22 -0.02 0.02 -0.04 0.89 0.63 2wc2A17 ILE 106 H -0.39 0.78 0.11 -0.55 8.25 8.20 2wc2A17 ILE 106 HA -0.15 -0.04 0.46 -0.75 4.18 3.69 2wc2A17 ILE 106 HB -0.34 -0.18 0.11 -0.04 1.89 1.44 2wc2A17 ILE 106 HG12 -0.84 -0.13 -0.09 -0.04 1.49 0.40 2wc2A17 ILE 106 HG13 -0.39 0.28 0.10 -0.04 1.21 1.15 2wc2A17 ILE 106 HG23 -0.90 0.00 -0.12 -0.04 0.93 -0.14 2wc2A17 ILE 106 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.49 2wc2A17 GLN 107 H -0.15 -0.06 -1.33 -0.55 8.47 6.39 2wc2A17 GLN 107 HA -0.08 0.14 0.75 -0.75 4.36 4.41 2wc2A17 GLN 107 HB2 -0.09 0.02 0.17 -0.04 2.15 2.21 2wc2A17 GLN 107 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.91 2wc2A17 GLN 107 HG2 -0.06 -0.05 -0.01 -0.04 2.40 2.24 2wc2A17 GLN 107 HG3 -0.08 0.16 -0.02 -0.04 2.39 2.40 2wc2A17 GLN 107 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 2wc2A17 GLN 107 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2wc2A17 VAL 108 H -0.08 0.25 -0.37 -0.55 8.24 7.49 2wc2A17 VAL 108 HA -0.02 0.10 0.61 -0.75 4.13 4.07 2wc2A17 VAL 108 HB -0.07 0.12 0.31 -0.04 2.12 2.44 2wc2A17 VAL 108 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2wc2A17 VAL 108 HG23 -0.03 -0.02 0.10 -0.04 0.95 0.95 2wc2A17 ASN 109 H -0.02 0.21 -0.28 -0.55 8.53 7.90 2wc2A17 ASN 109 HA 0.06 0.26 0.87 -0.75 4.76 5.20 2wc2A17 ASN 109 HB2 0.06 -0.01 0.11 -0.04 2.88 3.00 2wc2A17 ASN 109 HB3 0.08 -0.18 0.02 -0.04 2.79 2.67 2wc2A17 ASN 109 HD21 0.20 -0.04 -0.08 -0.04 7.03 7.08 2wc2A17 ASN 109 HD22 0.41 0.05 -0.08 -0.04 7.74 8.08 2wc2A17 PRO 110 HA -0.02 0.17 0.40 -0.51 4.44 4.49 2wc2A17 PRO 110 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2wc2A17 PRO 110 HB3 0.00 0.09 0.06 -0.04 2.02 2.13 2wc2A17 PRO 110 HG2 0.02 0.01 -0.04 -0.04 2.03 1.97 2wc2A17 PRO 110 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 2wc2A17 PRO 110 HD2 0.05 0.04 0.19 -0.04 3.68 3.91 2wc2A17 PRO 110 HD3 0.03 0.31 0.11 -0.04 3.65 4.06 2wc2A17 ASP 111 H 0.01 0.07 -0.34 -0.55 8.40 7.60 2wc2A17 ASP 111 HA -0.01 0.30 0.98 -0.75 4.63 5.15 2wc2A17 ASP 111 HB2 -0.01 0.01 0.06 -0.04 2.71 2.72 2wc2A17 ASP 111 HB3 -0.00 0.09 0.03 -0.04 2.70 2.77 2wc2A17 ILE 112 H -0.02 0.36 -0.14 -0.55 8.25 7.91 2wc2A17 ILE 112 HA -0.02 0.08 0.24 -0.75 4.18 3.72 2wc2A17 ILE 112 HB -0.04 0.19 0.17 -0.04 1.89 2.17 2wc2A17 ILE 112 HG12 0.04 -0.12 -0.09 -0.04 1.49 1.28 2wc2A17 ILE 112 HG13 0.09 0.09 -0.02 -0.04 1.21 1.33 2wc2A17 ILE 112 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.68 2wc2A17 ILE 112 HD13 0.19 0.02 -0.14 -0.04 0.88 0.91 2wc2A17 LEU 113 H -0.13 0.40 0.08 -0.55 8.37 8.18 2wc2A17 LEU 113 HA -0.28 0.07 0.67 -0.75 4.35 4.06 2wc2A17 LEU 113 HB2 -0.32 0.02 0.11 -0.04 1.64 1.41 2wc2A17 LEU 113 HB3 -0.20 0.14 0.09 -0.04 1.64 1.62 2wc2A17 LEU 113 HG -0.67 -0.06 -0.02 -0.04 1.64 0.85 2wc2A17 LEU 113 HD13 -0.97 -0.01 0.01 -0.04 0.93 -0.08 2wc2A17 LEU 113 HD23 -0.30 0.04 -0.04 -0.04 0.89 0.55 2wc2A17 MET 114 H -0.08 0.08 -0.61 -0.55 8.47 7.32 2wc2A17 MET 114 HA -0.01 0.08 0.44 -0.75 4.52 4.28 2wc2A17 MET 114 HB2 -0.02 0.06 -0.03 -0.04 2.15 2.12 2wc2A17 MET 114 HB3 -0.01 0.05 -0.05 -0.04 2.03 1.98 2wc2A17 MET 114 HG2 0.02 -0.05 0.05 -0.04 2.63 2.61 2wc2A17 MET 114 HG3 0.01 0.05 0.01 -0.04 2.56 2.59 2wc2A17 MET 114 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 2wc2A17 ARG 115 H -0.06 0.14 -0.50 -0.55 8.46 7.48 2wc2A17 ARG 115 HA 0.01 0.08 0.52 -0.75 4.34 4.20 2wc2A17 ARG 115 HB2 -0.02 0.10 0.25 -0.04 1.90 2.19 2wc2A17 ARG 115 HB3 0.09 -0.02 -0.04 -0.04 1.80 1.78 2wc2A17 ARG 115 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 2wc2A17 ARG 115 HG3 0.02 -0.11 -0.04 -0.04 1.67 1.50 2wc2A17 ARG 115 HD2 0.10 0.01 -0.01 -0.04 3.22 3.27 2wc2A17 ARG 115 HD3 0.05 0.01 0.05 -0.04 3.22 3.29 2wc2A17 LEU 116 H -0.25 0.37 -0.15 -0.55 8.37 7.79 2wc2A17 LEU 116 HA -1.04 0.06 0.39 -0.75 4.35 3.00 2wc2A17 LEU 116 HB2 -1.13 0.01 0.08 -0.04 1.64 0.56 2wc2A17 LEU 116 HB3 -0.45 0.13 0.18 -0.04 1.64 1.46 2wc2A17 LEU 116 HG -0.35 -0.04 -0.36 -0.04 1.64 0.85 2wc2A17 LEU 116 HD13 -0.92 -0.02 -0.05 -0.04 0.93 -0.11 2wc2A17 LEU 116 HD23 -0.22 -0.00 -0.06 -0.04 0.89 0.56 2wc2A17 SER 117 H -0.09 0.55 -0.24 -0.55 8.46 8.14 2wc2A17 SER 117 HA 0.12 -0.03 0.34 -0.75 4.49 4.17 2wc2A17 SER 117 HB2 0.07 -0.01 -0.02 -0.04 3.95 3.95 2wc2A17 SER 117 HB3 0.26 0.02 0.09 -0.04 3.93 4.26 2wc2A17 ALA 118 H 0.01 0.38 -0.54 -0.55 8.40 7.70 2wc2A17 ALA 118 HA 0.04 0.02 0.32 -0.75 4.34 3.97 2wc2A17 ALA 118 HB3 0.04 0.06 0.08 -0.04 1.41 1.56 2wc2A17 GLN 119 H 0.07 0.47 -0.26 -0.55 8.47 8.21 2wc2A17 GLN 119 HA 0.12 0.13 0.60 -0.75 4.36 4.46 2wc2A17 GLN 119 HB2 0.38 0.04 0.15 -0.04 2.15 2.68 2wc2A17 GLN 119 HB3 0.24 -0.08 0.15 -0.04 2.02 2.29 2wc2A17 GLN 119 HG2 0.28 0.12 0.06 -0.04 2.40 2.82 2wc2A17 GLN 119 HG3 0.25 0.07 0.05 -0.04 2.39 2.72 2wc2A17 GLN 119 HE21 0.11 0.04 -0.04 -0.04 6.97 7.04 2wc2A17 GLN 119 HE22 0.07 0.01 -0.06 -0.04 7.69 7.67 2wc2A17 MET 120 H 0.06 0.35 -0.46 -0.55 8.47 7.86 2wc2A17 MET 120 HA 0.10 0.04 0.30 -0.75 4.52 4.21 2wc2A17 MET 120 HB2 -0.01 -0.10 -0.02 -0.04 2.15 1.97 2wc2A17 MET 120 HB3 0.02 0.11 0.18 -0.04 2.03 2.30 2wc2A17 MET 120 HG2 -0.08 0.07 -0.37 -0.04 2.63 2.20 2wc2A17 MET 120 HG3 -0.21 -0.06 -0.10 -0.04 2.56 2.14 2wc2A17 MET 120 HE3 0.06 -0.04 -0.20 -0.04 2.10 1.88 2wc2A17 ALA 121 H 0.03 0.76 0.14 -0.55 8.40 8.78 2wc2A17 ALA 121 HA 0.01 0.06 0.46 -0.75 4.34 4.12 2wc2A17 ALA 121 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 2wc2A17 ARG 122 H 0.08 0.16 -0.68 -0.55 8.46 7.46 2wc2A17 ARG 122 HA 0.06 0.08 0.46 -0.75 4.34 4.18 2wc2A17 ARG 122 HB2 0.08 0.31 0.34 -0.04 1.90 2.60 2wc2A17 ARG 122 HB3 0.09 0.01 -0.00 -0.04 1.80 1.85 2wc2A17 ARG 122 HG2 0.06 -0.01 0.03 -0.04 1.67 1.71 2wc2A17 ARG 122 HG3 0.05 -0.03 0.04 -0.04 1.67 1.69 2wc2A17 ARG 122 HD2 0.04 -0.06 0.05 -0.04 3.22 3.22 2wc2A17 ARG 122 HD3 0.05 0.11 0.06 -0.04 3.22 3.40 2wc2A17 ARG 123 H 0.15 0.31 -0.44 -0.55 8.46 7.92 2wc2A17 ARG 123 HA 0.13 0.10 0.44 -0.75 4.34 4.26 2wc2A17 ARG 123 HB2 0.41 0.29 0.23 -0.04 1.90 2.79 2wc2A17 ARG 123 HB3 0.52 -0.07 0.04 -0.04 1.80 2.25 2wc2A17 ARG 123 HG2 0.47 -0.05 0.09 -0.04 1.67 2.14 2wc2A17 ARG 123 HG3 0.13 -0.05 0.05 -0.04 1.67 1.76 2wc2A17 ARG 123 HD2 0.11 -0.01 -0.10 -0.04 3.22 3.18 2wc2A17 ARG 123 HD3 0.17 0.26 0.10 -0.04 3.22 3.71 2wc2A17 LEU 124 H 0.11 0.18 -0.41 -0.55 8.37 7.71 2wc2A17 LEU 124 HA 0.10 0.04 0.48 -0.75 4.35 4.22 2wc2A17 LEU 124 HB2 0.04 0.03 0.27 -0.04 1.64 1.93 2wc2A17 LEU 124 HB3 0.03 0.02 -0.04 -0.04 1.64 1.62 2wc2A17 LEU 124 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 2wc2A17 LEU 124 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.85 2wc2A17 LEU 124 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2wc2A17 GLN 125 H 0.06 0.36 -0.46 -0.55 8.47 7.89 2wc2A17 GLN 125 HA 0.03 0.00 0.41 -0.75 4.36 4.05 2wc2A17 GLN 125 HB2 0.04 0.13 0.22 -0.04 2.15 2.50 2wc2A17 GLN 125 HB3 0.03 -0.03 0.12 -0.04 2.02 2.10 2wc2A17 GLN 125 HG2 0.03 0.03 0.01 -0.04 2.40 2.43 2wc2A17 GLN 125 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 2wc2A17 GLN 125 HE21 0.02 -0.00 -0.11 -0.04 6.97 6.84 2wc2A17 GLN 125 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 2wc2A17 VAL 126 H 0.07 0.18 -1.01 -0.55 8.24 6.92 2wc2A17 VAL 126 HA 0.03 0.14 0.76 -0.75 4.13 4.30 2wc2A17 VAL 126 HB 0.06 -0.03 0.22 -0.04 2.12 2.32 2wc2A17 VAL 126 HG13 0.00 0.00 -0.06 -0.04 0.97 0.88 2wc2A17 VAL 126 HG23 0.03 -0.01 0.05 -0.04 0.95 0.97 2wc2A17 THR 127 H 0.07 0.40 0.03 -0.55 8.28 8.23 2wc2A17 THR 127 HA 0.03 0.16 0.43 -0.75 4.39 4.25 2wc2A17 THR 127 HB 0.07 0.02 0.05 -0.04 4.32 4.43 2wc2A17 THR 127 HG23 0.05 -0.02 0.07 -0.04 1.22 1.28 2wc2A17 SER 128 H 0.03 -0.00 -0.53 -0.55 8.46 7.42 2wc2A17 SER 128 HA 0.03 0.14 0.58 -0.75 4.49 4.48 2wc2A17 SER 128 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 2wc2A17 SER 128 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 2wc2A17 GLU 129 H 0.03 0.05 -0.39 -0.55 8.60 7.74 2wc2A17 GLU 129 HA 0.02 0.15 0.68 -0.75 4.29 4.39 2wc2A17 GLU 129 HB2 0.02 0.15 0.09 -0.04 2.09 2.31 2wc2A17 GLU 129 HB3 0.02 -0.03 0.19 -0.04 1.99 2.12 2wc2A17 GLU 129 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.21 2wc2A17 GLU 129 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.26 2wc2A17 LYS 130 H 0.02 0.16 -0.66 -0.55 8.42 7.40 2wc2A17 LYS 130 HA 0.02 -0.02 0.31 -0.75 4.32 3.88 2wc2A17 LYS 130 HB2 0.02 0.13 -0.31 -0.04 1.87 1.67 2wc2A17 LYS 130 HB3 0.01 0.12 0.12 -0.04 1.79 2.00 2wc2A17 LYS 130 HG2 0.02 -0.06 0.09 -0.04 1.46 1.47 2wc2A17 LYS 130 HG3 0.02 -0.04 0.11 -0.04 1.46 1.51 2wc2A17 LYS 130 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 2wc2A17 LYS 130 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 2wc2A17 LYS 130 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2wc2A17 LYS 130 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2wc2A17 VAL 131 H 0.03 0.14 -0.06 -0.55 8.24 7.80 2wc2A17 VAL 131 HA 0.02 0.20 0.48 -0.75 4.13 4.07 2wc2A17 VAL 131 HB 0.02 -0.14 0.15 -0.04 2.12 2.12 2wc2A17 VAL 131 HG13 0.02 0.05 0.07 -0.04 0.97 1.07 2wc2A17 VAL 131 HG23 0.03 0.03 0.08 -0.04 0.95 1.04 2wc2A17 GLY 132 H 0.04 0.15 0.00 -0.55 8.43 8.08 2wc2A17 GLY 132 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 2wc2A17 GLY 132 HA3 0.03 0.23 0.94 -0.51 4.01 4.69 2wc2A17 ASN 133 H 0.05 0.33 -0.22 -0.55 8.53 8.14 2wc2A17 ASN 133 HA 0.14 0.22 0.80 -0.75 4.76 5.17 2wc2A17 ASN 133 HB2 0.04 0.09 0.00 -0.04 2.88 2.98 2wc2A17 ASN 133 HB3 0.04 0.04 0.03 -0.04 2.79 2.85 2wc2A17 ASN 133 HD21 0.02 0.01 -0.02 -0.04 7.03 7.01 2wc2A17 ASN 133 HD22 0.03 0.04 -0.08 -0.04 7.74 7.68 2wc2A17 LEU 134 H 0.05 0.13 0.01 -0.55 8.37 8.01 2wc2A17 LEU 134 HA 0.05 0.18 0.38 -0.75 4.35 4.20 2wc2A17 LEU 134 HB2 0.02 -0.08 -0.61 -0.04 1.64 0.93 2wc2A17 LEU 134 HB3 0.02 0.25 -0.37 -0.04 1.64 1.50 2wc2A17 LEU 134 HG 0.02 -0.24 0.10 -0.04 1.64 1.48 2wc2A17 LEU 134 HD13 0.00 0.02 -0.06 -0.04 0.93 0.84 2wc2A17 LEU 134 HD23 0.00 0.07 0.09 -0.04 0.89 1.01 2wc2A17 ALA 135 H 0.05 0.04 -0.54 -0.55 8.40 7.40 2wc2A17 ALA 135 HA -0.00 0.13 0.32 -0.75 4.34 4.03 2wc2A17 ALA 135 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2wc2A17 PHE 136 H 0.17 0.09 -0.76 -0.55 8.34 7.29 2wc2A17 PHE 136 HA 0.00 0.10 0.47 -0.75 4.62 4.44 2wc2A17 PHE 136 HB2 0.00 0.06 0.04 -0.04 3.15 3.22 2wc2A17 PHE 136 HB3 0.00 0.01 -0.03 -0.04 3.06 2.99 2wc2A17 PHE 136 HD2 0.00 0.05 0.09 -0.04 7.28 7.38 2wc2A17 PHE 136 HE2 0.00 -0.02 0.02 -0.04 7.38 7.34 2wc2A17 PHE 136 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 2wc2A17 LEU 137 H 0.09 0.36 -0.59 -0.55 8.37 7.69 2wc2A17 LEU 137 HA 0.05 0.05 0.31 -0.75 4.35 4.00 2wc2A17 LEU 137 HB2 0.08 0.18 -0.18 -0.04 1.64 1.69 2wc2A17 LEU 137 HB3 0.05 -0.12 0.20 -0.04 1.64 1.72 2wc2A17 LEU 137 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 2wc2A17 LEU 137 HD13 0.02 0.05 -0.09 -0.04 0.93 0.86 2wc2A17 LEU 137 HD23 0.02 -0.04 0.01 -0.04 0.89 0.83 2wc2A17 ASP 138 H 0.07 0.31 0.05 -0.55 8.40 8.28 2wc2A17 ASP 138 HA 0.02 0.15 0.39 -0.75 4.63 4.44 2wc2A17 ASP 138 HB2 0.04 0.17 0.03 -0.04 2.71 2.91 2wc2A17 ASP 138 HB3 0.03 0.01 -0.01 -0.04 2.70 2.68 2wc2A17 VAL 139 H 0.03 0.13 -0.47 -0.55 8.24 7.38 2wc2A17 VAL 139 HA 0.01 -0.09 0.26 -0.75 4.13 3.55 2wc2A17 VAL 139 HB 0.02 0.10 -0.04 -0.04 2.12 2.15 2wc2A17 VAL 139 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 2wc2A17 VAL 139 HG23 0.01 -0.06 -0.03 -0.04 0.95 0.83 2wc2A17 THR 140 H 0.01 0.18 -0.72 -0.55 8.28 7.20 2wc2A17 THR 140 HA 0.00 -0.05 0.40 -0.75 4.39 3.99 2wc2A17 THR 140 HB -0.00 0.05 0.21 -0.04 4.32 4.54 2wc2A17 THR 140 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 2wc2A17 GLY 141 H 0.00 0.12 0.36 -0.55 8.43 8.37 2wc2A17 GLY 141 HA2 0.00 0.13 0.45 -0.51 4.01 4.08 2wc2A17 GLY 141 HA3 0.00 -0.06 0.37 -0.51 4.01 3.81 2wc2A17 ARG 142 H 0.00 0.29 -1.04 -0.55 8.46 7.16 2wc2A17 ARG 142 HA 0.00 0.14 0.20 -0.75 4.34 3.93 2wc2A17 ARG 142 HB2 0.01 0.36 -0.31 -0.04 1.90 1.92 2wc2A17 ARG 142 HB3 0.01 -0.26 -0.10 -0.04 1.80 1.41 2wc2A17 ARG 142 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 2wc2A17 ARG 142 HG3 0.01 -0.09 -0.49 -0.04 1.67 1.06 2wc2A17 ARG 142 HD2 0.00 0.04 -0.07 -0.04 3.22 3.16 2wc2A17 ARG 142 HD3 0.01 0.04 -0.10 -0.04 3.22 3.13 2wc2A17 ILE 143 H 0.00 0.16 -0.00 -0.55 8.25 7.86 2wc2A17 ILE 143 HA 0.00 0.08 0.35 -0.75 4.18 3.85 2wc2A17 ILE 143 HB -0.00 -0.06 0.04 -0.04 1.89 1.83 2wc2A17 ILE 143 HG12 0.00 0.01 0.09 -0.04 1.49 1.55 2wc2A17 ILE 143 HG13 0.00 0.10 0.15 -0.04 1.21 1.42 2wc2A17 ILE 143 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 2wc2A17 ILE 143 HD13 0.00 -0.00 0.05 -0.04 0.88 0.89 2wc2A17 ALA 144 H -0.00 0.17 -0.23 -0.55 8.40 7.79 2wc2A17 ALA 144 HA -0.01 0.05 0.34 -0.75 4.34 3.97 2wc2A17 ALA 144 HB3 0.00 0.04 0.02 -0.04 1.41 1.42 2wc2A17 GLN 145 H -0.00 0.25 -0.44 -0.55 8.47 7.74 2wc2A17 GLN 145 HA -0.00 0.04 0.40 -0.75 4.36 4.04 2wc2A17 GLN 145 HB2 -0.00 0.26 0.23 -0.04 2.15 2.59 2wc2A17 GLN 145 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2wc2A17 GLN 145 HG2 -0.00 -0.05 0.07 -0.04 2.40 2.38 2wc2A17 GLN 145 HG3 -0.00 0.03 0.03 -0.04 2.39 2.41 2wc2A17 GLN 145 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 2wc2A17 GLN 145 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 2wc2A17 THR 146 H -0.00 0.43 -0.30 -0.55 8.28 7.85 2wc2A17 THR 146 HA -0.00 0.11 0.40 -0.75 4.39 4.15 2wc2A17 THR 146 HB -0.00 0.08 0.03 -0.04 4.32 4.39 2wc2A17 THR 146 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.14 2wc2A17 LEU 147 H -0.01 0.27 -0.66 -0.55 8.37 7.43 2wc2A17 LEU 147 HA -0.03 0.08 0.35 -0.75 4.35 4.00 2wc2A17 LEU 147 HB2 -0.02 0.15 0.10 -0.04 1.64 1.83 2wc2A17 LEU 147 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.60 2wc2A17 LEU 147 HG -0.01 0.39 0.14 -0.04 1.64 2.12 2wc2A17 LEU 147 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 2wc2A17 LEU 147 HD23 -0.02 -0.04 -0.13 -0.04 0.89 0.66 2wc2A17 LEU 148 H -0.01 0.24 -0.22 -0.55 8.37 7.83 2wc2A17 LEU 148 HA -0.01 0.12 0.50 -0.75 4.35 4.20 2wc2A17 LEU 148 HB2 -0.01 0.12 0.02 -0.04 1.64 1.73 2wc2A17 LEU 148 HB3 -0.00 0.02 0.07 -0.04 1.64 1.69 2wc2A17 LEU 148 HG -0.00 0.23 0.17 -0.04 1.64 2.00 2wc2A17 LEU 148 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2wc2A17 LEU 148 HD23 -0.00 -0.05 -0.07 -0.04 0.89 0.72 2wc2A17 ASN 149 H -0.01 0.18 -0.58 -0.55 8.53 7.57 2wc2A17 ASN 149 HA -0.01 0.10 0.52 -0.75 4.76 4.60 2wc2A17 ASN 149 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 2wc2A17 ASN 149 HB3 -0.02 0.35 0.14 -0.04 2.79 3.22 2wc2A17 ASN 149 HD21 -0.00 0.01 0.04 -0.04 7.03 7.03 2wc2A17 ASN 149 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 2wc2A17 LEU 150 H -0.03 0.23 -0.54 -0.55 8.37 7.48 2wc2A17 LEU 150 HA -0.06 -0.01 0.43 -0.75 4.35 3.96 2wc2A17 LEU 150 HB2 -0.05 0.32 0.16 -0.04 1.64 2.03 2wc2A17 LEU 150 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2wc2A17 LEU 150 HG -0.08 0.01 -0.04 -0.04 1.64 1.48 2wc2A17 LEU 150 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 2wc2A17 LEU 150 HD23 -0.13 -0.03 -0.05 -0.04 0.89 0.64 2wc2A17 ALA 151 H -0.02 0.35 -0.95 -0.55 8.40 7.23 2wc2A17 ALA 151 HA -0.02 0.11 0.55 -0.75 4.34 4.23 2wc2A17 ALA 151 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2wc2A17 LYS 152 H -0.02 0.15 -0.55 -0.55 8.42 7.44 2wc2A17 LYS 152 HA -0.01 0.13 0.73 -0.75 4.32 4.41 2wc2A17 LYS 152 HB2 -0.02 0.19 0.11 -0.04 1.87 2.11 2wc2A17 LYS 152 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.77 2wc2A17 LYS 152 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.37 2wc2A17 LYS 152 HG3 -0.01 0.17 0.04 -0.04 1.46 1.62 2wc2A17 LYS 152 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2wc2A17 LYS 152 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2wc2A17 LYS 152 HE2 -0.01 0.01 -0.12 -0.04 2.99 2.84 2wc2A17 LYS 152 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2wc2A17 GLN 153 H -0.03 0.13 -0.27 -0.55 8.47 7.75 2wc2A17 GLN 153 HA -0.03 0.20 0.75 -0.75 4.36 4.53 2wc2A17 GLN 153 HB2 -0.06 -0.12 0.05 -0.04 2.15 1.97 2wc2A17 GLN 153 HB3 -0.05 -0.01 0.12 -0.04 2.02 2.04 2wc2A17 GLN 153 HG2 -0.04 0.19 0.09 -0.04 2.40 2.60 2wc2A17 GLN 153 HG3 -0.07 -0.08 -0.02 -0.04 2.39 2.17 2wc2A17 GLN 153 HE21 -0.05 -0.02 -0.14 -0.04 6.97 6.71 2wc2A17 GLN 153 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 2wc2A17 PRO 154 HA -0.02 0.13 0.35 -0.51 4.44 4.39 2wc2A17 PRO 154 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.22 2wc2A17 PRO 154 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2wc2A17 PRO 154 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 2wc2A17 PRO 154 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 2wc2A17 PRO 154 HD2 -0.03 0.07 0.24 -0.04 3.68 3.91 2wc2A17 PRO 154 HD3 -0.02 0.19 0.19 -0.04 3.65 3.96 2wc2A17 ASP 155 H -0.05 -0.03 -0.68 -0.55 8.40 7.10 2wc2A17 ASP 155 HA -0.04 0.06 0.51 -0.75 4.63 4.40 2wc2A17 ASP 155 HB2 -0.07 0.06 0.02 -0.04 2.71 2.68 2wc2A17 ASP 155 HB3 -0.06 -0.06 0.07 -0.04 2.70 2.60 2wc2A17 ALA 156 H -0.03 0.47 -0.13 -0.55 8.40 8.17 2wc2A17 ALA 156 HA -0.03 0.07 0.22 -0.75 4.34 3.85 2wc2A17 ALA 156 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 2wc2A17 MET 157 H -0.03 0.91 0.42 -0.55 8.47 9.22 2wc2A17 MET 157 HA -0.01 0.15 0.83 -0.75 4.52 4.73 2wc2A17 MET 157 HB2 -0.04 0.16 0.21 -0.04 2.15 2.44 2wc2A17 MET 157 HB3 -0.04 -0.20 0.19 -0.04 2.03 1.94 2wc2A17 MET 157 HG2 -0.01 0.08 0.08 -0.04 2.63 2.73 2wc2A17 MET 157 HG3 -0.02 -0.01 0.05 -0.04 2.56 2.54 2wc2A17 MET 157 HE3 -0.02 0.02 -0.05 -0.04 2.10 2.00 2wc2A17 THR 158 H -0.00 0.23 0.13 -0.55 8.28 8.09 2wc2A17 THR 158 HA 0.02 0.07 0.58 -0.75 4.39 4.31 2wc2A17 THR 158 HB 0.00 -0.01 -0.01 -0.04 4.32 4.26 2wc2A17 THR 158 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 2wc2A17 HIS 159 H 0.04 0.39 0.39 -0.55 8.41 8.69 2wc2A17 HIS 159 HA -0.03 0.10 0.60 -0.75 4.63 4.55 2wc2A17 HIS 159 HB2 -0.06 -0.01 0.12 -0.04 3.26 3.27 2wc2A17 HIS 159 HB3 -0.07 0.08 -0.16 -0.04 3.20 3.00 2wc2A17 HIS 159 HD2 -0.10 0.09 -0.11 -0.04 6.97 6.81 2wc2A17 HIS 159 HE1 -0.05 0.02 -0.14 -0.04 7.75 7.53 2wc2A17 PRO 160 HA -0.15 0.08 0.32 -0.51 4.44 4.18 2wc2A17 PRO 160 HB2 -0.11 0.04 0.26 -0.04 2.28 2.43 2wc2A17 PRO 160 HB3 -0.07 0.02 0.15 -0.04 2.02 2.08 2wc2A17 PRO 160 HG2 -0.07 0.03 0.06 -0.04 2.03 2.01 2wc2A17 PRO 160 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 2wc2A17 PRO 160 HD2 0.10 0.11 0.21 -0.04 3.68 4.06 2wc2A17 PRO 160 HD3 -0.02 0.13 0.16 -0.04 3.65 3.89 2wc2A17 ASP 161 H -0.42 0.76 0.25 -0.55 8.40 8.44 2wc2A17 ASP 161 HA -0.07 0.03 0.46 -0.75 4.63 4.30 2wc2A17 ASP 161 HB2 -0.04 0.11 0.16 -0.04 2.71 2.90 2wc2A17 ASP 161 HB3 -0.46 -0.10 -0.46 -0.04 2.70 1.64 2wc2A17 GLY 162 H -0.20 0.25 0.24 -0.55 8.43 8.17 2wc2A17 GLY 162 HA2 0.11 0.00 0.28 -0.51 4.01 3.89 2wc2A17 GLY 162 HA3 0.07 0.22 0.49 -0.51 4.01 4.28 2wc2A17 MET 163 H 0.03 0.47 0.11 -0.55 8.47 8.53 2wc2A17 MET 163 HA 0.03 0.47 0.95 -0.75 4.52 5.22 2wc2A17 MET 163 HB2 -0.00 0.02 -0.13 -0.04 2.15 1.99 2wc2A17 MET 163 HB3 0.01 -0.05 -0.62 -0.04 2.03 1.32 2wc2A17 MET 163 HG2 0.01 0.01 -0.10 -0.04 2.63 2.50 2wc2A17 MET 163 HG3 0.02 -0.14 -0.37 -0.04 2.56 2.03 2wc2A17 MET 163 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2wc2A17 GLN 164 H -0.04 0.47 0.18 -0.55 8.47 8.53 2wc2A17 GLN 164 HA -0.06 0.46 0.82 -0.75 4.36 4.82 2wc2A17 GLN 164 HB2 -0.09 -0.30 -0.38 -0.04 2.15 1.34 2wc2A17 GLN 164 HB3 -0.15 -0.03 -0.42 -0.04 2.02 1.38 2wc2A17 GLN 164 HG2 -0.11 0.21 0.02 -0.04 2.40 2.48 2wc2A17 GLN 164 HG3 -0.09 -0.04 -0.23 -0.04 2.39 1.99 2wc2A17 GLN 164 HE21 -0.10 0.02 -0.06 -0.04 6.97 6.79 2wc2A17 GLN 164 HE22 -0.17 -0.01 -0.04 -0.04 7.69 7.43 2wc2A17 ILE 165 H -0.06 0.08 -0.05 -0.55 8.25 7.68 2wc2A17 ILE 165 HA -0.05 0.13 0.56 -0.75 4.18 4.07 2wc2A17 ILE 165 HB -0.06 -0.05 -0.09 -0.04 1.89 1.65 2wc2A17 ILE 165 HG12 -0.04 0.13 -0.31 -0.04 1.49 1.23 2wc2A17 ILE 165 HG13 -0.05 -0.14 -0.41 -0.04 1.21 0.58 2wc2A17 ILE 165 HG23 -0.05 0.06 -0.22 -0.04 0.93 0.67 2wc2A17 ILE 165 HD13 -0.04 -0.05 0.06 -0.04 0.88 0.81 2wc2A17 LYS 166 H -0.05 0.20 0.14 -0.55 8.42 8.15 2wc2A17 LYS 166 HA -0.04 0.22 0.95 -0.75 4.32 4.69 2wc2A17 LYS 166 HB2 -0.04 -0.09 -0.22 -0.04 1.87 1.48 2wc2A17 LYS 166 HB3 -0.04 0.03 0.13 -0.04 1.79 1.86 2wc2A17 LYS 166 HG2 -0.03 0.00 -0.62 -0.04 1.46 0.76 2wc2A17 LYS 166 HG3 -0.03 -0.13 -0.32 -0.04 1.46 0.94 2wc2A17 LYS 166 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.62 2wc2A17 LYS 166 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 2wc2A17 LYS 166 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2wc2A17 LYS 166 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.93 2wc2A17 ILE 167 H -0.04 0.39 0.31 -0.55 8.25 8.36 2wc2A17 ILE 167 HA -0.04 0.13 0.83 -0.75 4.18 4.35 2wc2A17 ILE 167 HB -0.03 -0.03 -0.02 -0.04 1.89 1.77 2wc2A17 ILE 167 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.33 2wc2A17 ILE 167 HG13 -0.05 0.05 -0.45 -0.04 1.21 0.72 2wc2A17 ILE 167 HG23 -0.07 0.01 0.01 -0.04 0.93 0.84 2wc2A17 ILE 167 HD13 -0.03 -0.01 0.10 -0.04 0.88 0.90 2wc2A17 THR 168 H -0.02 0.17 0.07 -0.55 8.28 7.95 2wc2A17 THR 168 HA -0.02 0.18 0.60 -0.75 4.39 4.40 2wc2A17 THR 168 HB -0.01 -0.26 0.08 -0.04 4.32 4.10 2wc2A17 THR 168 HG23 -0.01 0.04 0.06 -0.04 1.22 1.26 2wc2A17 ARG 169 H -0.01 0.19 0.19 -0.55 8.46 8.28 2wc2A17 ARG 169 HA -0.01 0.15 0.45 -0.75 4.34 4.18 2wc2A17 ARG 169 HB2 -0.00 -0.07 -0.14 -0.04 1.90 1.65 2wc2A17 ARG 169 HB3 -0.00 0.07 -0.03 -0.04 1.80 1.79 2wc2A17 ARG 169 HG2 -0.01 0.08 -0.00 -0.04 1.67 1.70 2wc2A17 ARG 169 HG3 -0.01 0.06 0.12 -0.04 1.67 1.79 2wc2A17 ARG 169 HD2 -0.01 -0.13 0.08 -0.04 3.22 3.12 2wc2A17 ARG 169 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2wc2A17 GLN 170 H -0.01 0.10 -0.23 -0.55 8.47 7.79 2wc2A17 GLN 170 HA -0.00 0.06 0.49 -0.75 4.36 4.15 2wc2A17 GLN 170 HB2 -0.01 0.02 0.01 -0.04 2.15 2.13 2wc2A17 GLN 170 HB3 -0.01 0.08 0.01 -0.04 2.02 2.06 2wc2A17 GLN 170 HG2 -0.01 0.09 0.02 -0.04 2.40 2.47 2wc2A17 GLN 170 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 2wc2A17 GLN 170 HE21 -0.01 0.07 0.01 -0.04 6.97 7.00 2wc2A17 GLN 170 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 2wc2A17 GLU 171 H 0.01 0.53 -0.34 -0.55 8.60 8.25 2wc2A17 GLU 171 HA 0.03 0.12 0.29 -0.75 4.29 3.97 2wc2A17 GLU 171 HB2 0.01 0.13 0.09 -0.04 2.09 2.29 2wc2A17 GLU 171 HB3 0.07 0.05 -0.09 -0.04 1.99 1.98 2wc2A17 GLU 171 HG2 0.04 0.07 -0.00 -0.04 2.34 2.41 2wc2A17 GLU 171 HG3 0.17 0.03 -0.00 -0.04 2.34 2.49 2wc2A17 ILE 172 H 0.01 -0.06 -0.42 -0.55 8.25 7.23 2wc2A17 ILE 172 HA 0.01 0.01 0.28 -0.75 4.18 3.73 2wc2A17 ILE 172 HB 0.00 0.14 0.05 -0.04 1.89 2.04 2wc2A17 ILE 172 HG12 -0.00 0.08 0.13 -0.04 1.49 1.66 2wc2A17 ILE 172 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.13 2wc2A17 ILE 172 HG23 0.00 -0.02 0.03 -0.04 0.93 0.90 2wc2A17 ILE 172 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.72 2wc2A17 GLY 173 H 0.00 0.25 -0.43 -0.55 8.43 7.70 2wc2A17 GLY 173 HA2 -0.00 -0.06 0.23 -0.51 4.01 3.67 2wc2A17 GLY 173 HA3 0.00 0.69 0.57 -0.51 4.01 4.77 2wc2A17 GLN 174 H -0.00 0.31 -0.31 -0.55 8.47 7.92 2wc2A17 GLN 174 HA -0.01 0.03 0.34 -0.75 4.36 3.96 2wc2A17 GLN 174 HB2 -0.02 0.15 0.17 -0.04 2.15 2.41 2wc2A17 GLN 174 HB3 -0.05 0.15 0.05 -0.04 2.02 2.13 2wc2A17 GLN 174 HG2 -0.03 -0.07 0.00 -0.04 2.40 2.26 2wc2A17 GLN 174 HG3 -0.02 -0.15 -0.03 -0.04 2.39 2.16 2wc2A17 GLN 174 HE21 -0.02 -0.07 0.04 -0.04 6.97 6.89 2wc2A17 GLN 174 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.60 2wc2A17 ILE 175 H 0.01 0.33 -0.01 -0.55 8.25 8.04 2wc2A17 ILE 175 HA 0.01 0.20 0.56 -0.75 4.18 4.19 2wc2A17 ILE 175 HB 0.03 -0.10 -0.07 -0.04 1.89 1.71 2wc2A17 ILE 175 HG12 0.11 0.07 -0.12 -0.04 1.49 1.51 2wc2A17 ILE 175 HG13 0.06 0.27 -0.11 -0.04 1.21 1.39 2wc2A17 ILE 175 HG23 0.04 0.01 -0.06 -0.04 0.93 0.87 2wc2A17 ILE 175 HD13 0.10 -0.03 -0.19 -0.04 0.88 0.72 2wc2A17 VAL 176 H 0.01 0.42 -0.08 -0.55 8.24 8.04 2wc2A17 VAL 176 HA 0.02 0.20 0.80 -0.75 4.13 4.39 2wc2A17 VAL 176 HB 0.01 0.21 0.15 -0.04 2.12 2.45 2wc2A17 VAL 176 HG13 0.01 -0.04 -0.05 -0.04 0.97 0.85 2wc2A17 VAL 176 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.78 2wc2A17 GLY 177 H 0.01 0.40 -0.04 -0.55 8.43 8.26 2wc2A17 GLY 177 HA2 0.02 0.51 0.91 -0.51 4.01 4.93 2wc2A17 GLY 177 HA3 0.01 0.01 0.26 -0.51 4.01 3.78 2wc2A17 CYS 178 H 0.01 0.11 0.02 -0.55 8.50 8.09 2wc2A17 CYS 178 HA 0.01 0.25 1.06 -0.75 4.58 5.13 2wc2A17 CYS 178 HB2 0.01 0.02 0.11 -0.04 2.97 3.07 2wc2A17 CYS 178 HB3 0.01 0.03 -0.01 -0.04 2.97 2.97 2wc2A17 SER 179 H 0.00 0.13 0.13 -0.55 8.46 8.18 2wc2A17 SER 179 HA -0.00 0.20 0.46 -0.75 4.49 4.39 2wc2A17 SER 179 HB2 -0.00 0.13 0.22 -0.04 3.95 4.25 2wc2A17 SER 179 HB3 -0.00 0.20 0.13 -0.04 3.93 4.23 2wc2A17 ARG 180 H -0.00 0.18 0.12 -0.55 8.46 8.21 2wc2A17 ARG 180 HA -0.00 0.18 0.33 -0.75 4.34 4.10 2wc2A17 ARG 180 HB2 -0.00 0.09 0.07 -0.04 1.90 2.01 2wc2A17 ARG 180 HB3 -0.00 -0.04 -0.05 -0.04 1.80 1.67 2wc2A17 ARG 180 HG2 -0.00 0.05 -0.03 -0.04 1.67 1.65 2wc2A17 ARG 180 HG3 -0.00 -0.11 0.05 -0.04 1.67 1.57 2wc2A17 ARG 180 HD2 -0.00 0.02 -0.26 -0.04 3.22 2.94 2wc2A17 ARG 180 HD3 -0.00 0.07 -0.05 -0.04 3.22 3.19 2wc2A17 GLU 181 H 0.00 -0.25 -0.92 -0.55 8.60 6.88 2wc2A17 GLU 181 HA 0.00 0.18 0.39 -0.75 4.29 4.11 2wc2A17 GLU 181 HB2 0.00 -0.16 0.11 -0.04 2.09 2.00 2wc2A17 GLU 181 HB3 0.00 -0.08 0.15 -0.04 1.99 2.02 2wc2A17 GLU 181 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2wc2A17 GLU 181 HG3 0.00 0.07 -0.06 -0.04 2.34 2.31 2wc2A17 THR 182 H 0.00 0.09 0.02 -0.55 8.28 7.84 2wc2A17 THR 182 HA 0.00 0.31 0.65 -0.75 4.39 4.60 2wc2A17 THR 182 HB 0.01 0.02 -0.09 -0.04 4.32 4.21 2wc2A17 THR 182 HG23 0.01 0.04 0.01 -0.04 1.22 1.23 2wc2A17 VAL 183 H 0.00 -0.02 -0.23 -0.55 8.24 7.44 2wc2A17 VAL 183 HA 0.00 0.06 0.52 -0.75 4.13 3.96 2wc2A17 VAL 183 HB 0.00 0.27 0.03 -0.04 2.12 2.39 2wc2A17 VAL 183 HG13 -0.00 -0.03 -0.18 -0.04 0.97 0.71 2wc2A17 VAL 183 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2wc2A17 GLY 184 H -0.00 0.09 -0.94 -0.55 8.43 7.03 2wc2A17 GLY 184 HA2 -0.00 0.39 0.31 -0.51 4.01 4.20 2wc2A17 GLY 184 HA3 -0.00 -0.07 0.47 -0.51 4.01 3.89 2wc2A17 ARG 185 H 0.00 0.31 -1.09 -0.55 8.46 7.13 2wc2A17 ARG 185 HA -0.00 0.09 0.31 -0.75 4.34 3.98 2wc2A17 ARG 185 HB2 0.00 0.25 0.25 -0.04 1.90 2.36 2wc2A17 ARG 185 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.73 2wc2A17 ARG 185 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 2wc2A17 ARG 185 HG3 0.00 -0.04 0.16 -0.04 1.67 1.75 2wc2A17 ARG 185 HD2 0.00 -0.02 0.05 -0.04 3.22 3.22 2wc2A17 ARG 185 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2wc2A17 ILE 186 H 0.00 0.27 0.03 -0.55 8.25 8.00 2wc2A17 ILE 186 HA 0.00 0.07 0.33 -0.75 4.18 3.82 2wc2A17 ILE 186 HB -0.00 0.03 0.14 -0.04 1.89 2.02 2wc2A17 ILE 186 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 2wc2A17 ILE 186 HG13 0.00 0.04 0.03 -0.04 1.21 1.24 2wc2A17 ILE 186 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 2wc2A17 ILE 186 HD13 0.00 0.01 0.06 -0.04 0.88 0.90 2wc2A17 LEU 187 H -0.00 0.61 -0.35 -0.55 8.37 8.08 2wc2A17 LEU 187 HA -0.01 0.01 0.30 -0.75 4.35 3.90 2wc2A17 LEU 187 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 2wc2A17 LEU 187 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.67 2wc2A17 LEU 187 HG -0.00 0.35 0.04 -0.04 1.64 1.99 2wc2A17 LEU 187 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2wc2A17 LEU 187 HD23 -0.01 -0.06 -0.26 -0.04 0.89 0.52 2wc2A17 LYS 188 H -0.00 0.34 -0.78 -0.55 8.42 7.41 2wc2A17 LYS 188 HA -0.01 0.06 0.56 -0.75 4.32 4.17 2wc2A17 LYS 188 HB2 -0.00 0.18 0.19 -0.04 1.87 2.20 2wc2A17 LYS 188 HB3 -0.00 0.07 0.14 -0.04 1.79 1.96 2wc2A17 LYS 188 HG2 -0.01 -0.04 0.10 -0.04 1.46 1.46 2wc2A17 LYS 188 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2wc2A17 LYS 188 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2wc2A17 LYS 188 HD3 -0.01 0.01 -0.27 -0.04 1.68 1.37 2wc2A17 LYS 188 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2wc2A17 LYS 188 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2wc2A17 MET 189 H -0.00 0.28 -0.16 -0.55 8.47 8.05 2wc2A17 MET 189 HA -0.00 0.13 0.40 -0.75 4.52 4.29 2wc2A17 MET 189 HB2 0.01 -0.06 -0.07 -0.04 2.15 1.98 2wc2A17 MET 189 HB3 0.00 0.05 0.00 -0.04 2.03 2.04 2wc2A17 MET 189 HG2 0.00 0.19 0.23 -0.04 2.63 3.01 2wc2A17 MET 189 HG3 0.00 -0.07 -0.20 -0.04 2.56 2.26 2wc2A17 MET 189 HE3 0.00 0.06 -0.27 -0.04 2.10 1.85 2wc2A17 LEU 190 H -0.01 0.48 -0.32 -0.55 8.37 7.97 2wc2A17 LEU 190 HA -0.00 -0.10 0.33 -0.75 4.35 3.82 2wc2A17 LEU 190 HB2 -0.02 0.29 0.08 -0.04 1.64 1.95 2wc2A17 LEU 190 HB3 -0.02 -0.18 -0.10 -0.04 1.64 1.30 2wc2A17 LEU 190 HG -0.01 0.28 -0.05 -0.04 1.64 1.82 2wc2A17 LEU 190 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2wc2A17 LEU 190 HD23 -0.00 -0.04 -0.19 -0.04 0.89 0.61 2wc2A17 GLU 191 H -0.02 0.41 -0.15 -0.55 8.60 8.30 2wc2A17 GLU 191 HA -0.07 0.17 0.58 -0.75 4.29 4.23 2wc2A17 GLU 191 HB2 -0.04 0.04 0.21 -0.04 2.09 2.26 2wc2A17 GLU 191 HB3 -0.03 0.12 0.17 -0.04 1.99 2.21 2wc2A17 GLU 191 HG2 -0.04 0.02 -0.06 -0.04 2.34 2.22 2wc2A17 GLU 191 HG3 -0.06 -0.03 0.14 -0.04 2.34 2.35 2wc2A17 ASP 192 H -0.01 0.07 -0.95 -0.55 8.40 6.96 2wc2A17 ASP 192 HA -0.01 0.15 0.67 -0.75 4.63 4.69 2wc2A17 ASP 192 HB2 -0.00 0.01 0.19 -0.04 2.71 2.87 2wc2A17 ASP 192 HB3 0.00 -0.05 0.09 -0.04 2.70 2.70 2wc2A17 GLN 193 H 0.01 0.16 -0.58 -0.55 8.47 7.51 2wc2A17 GLN 193 HA 0.07 0.70 0.64 -0.75 4.36 5.02 2wc2A17 GLN 193 HB2 0.06 0.12 -0.24 -0.04 2.15 2.05 2wc2A17 GLN 193 HB3 0.12 -0.07 0.26 -0.04 2.02 2.28 2wc2A17 GLN 193 HG2 0.26 -0.06 0.02 -0.04 2.40 2.58 2wc2A17 GLN 193 HG3 0.21 0.05 0.21 -0.04 2.39 2.82 2wc2A17 GLN 193 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 2wc2A17 GLN 193 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.59 2wc2A17 ASN 194 H 0.02 0.48 -0.31 -0.55 8.53 8.18 2wc2A17 ASN 194 HA 0.02 0.18 0.50 -0.75 4.76 4.70 2wc2A17 ASN 194 HB2 0.01 0.01 0.03 -0.04 2.88 2.89 2wc2A17 ASN 194 HB3 0.01 -0.08 0.01 -0.04 2.79 2.68 2wc2A17 ASN 194 HD21 0.01 0.13 -0.02 -0.04 7.03 7.11 2wc2A17 ASN 194 HD22 0.01 -0.04 0.01 -0.04 7.74 7.67 2wc2A17 LEU 195 H 0.03 -0.06 -0.41 -0.55 8.37 7.39 2wc2A17 LEU 195 HA 0.02 0.18 0.60 -0.75 4.35 4.40 2wc2A17 LEU 195 HB2 0.01 -0.00 -0.46 -0.04 1.64 1.14 2wc2A17 LEU 195 HB3 0.01 -0.06 -0.18 -0.04 1.64 1.37 2wc2A17 LEU 195 HG 0.01 0.08 0.08 -0.04 1.64 1.77 2wc2A17 LEU 195 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2wc2A17 LEU 195 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.72 2wc2A17 ILE 196 H 0.03 0.04 0.05 -0.55 8.25 7.83 2wc2A17 ILE 196 HA 0.04 0.19 0.61 -0.75 4.18 4.27 2wc2A17 ILE 196 HB -0.02 -0.12 -0.11 -0.04 1.89 1.60 2wc2A17 ILE 196 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 2wc2A17 ILE 196 HG13 0.01 -0.16 -0.80 -0.04 1.21 0.22 2wc2A17 ILE 196 HG23 -0.05 0.14 -0.07 -0.04 0.93 0.90 2wc2A17 ILE 196 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 2wc2A17 SER 197 H -0.07 0.04 -0.14 -0.55 8.46 7.74 2wc2A17 SER 197 HA -0.04 0.41 0.71 -0.75 4.49 4.81 2wc2A17 SER 197 HB2 -0.00 0.10 -0.01 -0.04 3.95 3.99 2wc2A17 SER 197 HB3 -0.80 0.10 0.14 -0.04 3.93 3.33 2wc2A17 ALA 198 H -0.04 0.21 -0.42 -0.55 8.40 7.59 2wc2A17 ALA 198 HA -0.01 0.04 0.67 -0.75 4.34 4.29 2wc2A17 ALA 198 HB3 -0.03 0.03 -0.12 -0.04 1.41 1.25 2wc2A17 HIS 199 H 0.10 0.62 0.15 -0.55 8.41 8.73 2wc2A17 HIS 199 HA -0.05 0.16 0.76 -0.75 4.63 4.74 2wc2A17 HIS 199 HB2 -0.13 0.05 0.15 -0.04 3.26 3.29 2wc2A17 HIS 199 HB3 -0.09 -0.04 0.14 -0.04 3.20 3.17 2wc2A17 HIS 199 HD2 -0.06 -0.02 -0.02 -0.04 6.97 6.83 2wc2A17 HIS 199 HE1 -0.08 0.02 -0.09 -0.04 7.75 7.56 2wc2A17 GLY 200 H -0.04 0.52 -0.29 -0.55 8.43 8.08 2wc2A17 GLY 200 HA2 -0.01 0.05 0.67 -0.51 4.01 4.22 2wc2A17 GLY 200 HA3 -0.02 0.07 0.28 -0.51 4.01 3.82 2wc2A17 LYS 201 H -0.01 0.19 0.14 -0.55 8.42 8.18 2wc2A17 LYS 201 HA -0.02 0.25 0.80 -0.75 4.32 4.59 2wc2A17 LYS 201 HB2 -0.02 -0.06 -0.09 -0.04 1.87 1.66 2wc2A17 LYS 201 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.72 2wc2A17 LYS 201 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.49 2wc2A17 LYS 201 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.39 2wc2A17 LYS 201 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 2wc2A17 LYS 201 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 2wc2A17 LYS 201 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 2wc2A17 LYS 201 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2wc2A17 THR 202 H -0.02 0.22 -0.12 -0.55 8.28 7.82 2wc2A17 THR 202 HA -0.04 0.00 0.48 -0.75 4.39 4.07 2wc2A17 THR 202 HB -0.07 0.04 -0.05 -0.04 4.32 4.20 2wc2A17 THR 202 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 2wc2A17 ILE 203 H -0.04 0.43 -0.06 -0.55 8.25 8.02 2wc2A17 ILE 203 HA -0.03 0.03 0.62 -0.75 4.18 4.04 2wc2A17 ILE 203 HB -0.04 0.18 0.17 -0.04 1.89 2.16 2wc2A17 ILE 203 HG12 -0.03 -0.08 -0.20 -0.04 1.49 1.15 2wc2A17 ILE 203 HG13 -0.03 0.09 -0.30 -0.04 1.21 0.94 2wc2A17 ILE 203 HG23 -0.04 -0.03 -0.30 -0.04 0.93 0.52 2wc2A17 ILE 203 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 2wc2A17 VAL 204 H -0.06 0.71 0.12 -0.55 8.24 8.47 2wc2A17 VAL 204 HA -0.09 0.25 0.64 -0.75 4.13 4.17 2wc2A17 VAL 204 HB -0.21 -0.02 -0.08 -0.04 2.12 1.76 2wc2A17 VAL 204 HG13 -0.35 0.02 -0.15 -0.04 0.97 0.45 2wc2A17 VAL 204 HG23 -0.12 -0.02 -0.48 -0.04 0.95 0.28 2wc2A17 VAL 205 H -0.06 0.38 -0.03 -0.55 8.24 7.98 2wc2A17 VAL 205 HA -0.03 0.10 0.71 -0.75 4.13 4.15 2wc2A17 VAL 205 HB 0.01 0.01 -0.02 -0.04 2.12 2.08 2wc2A17 VAL 205 HG13 -0.01 -0.06 -0.07 -0.04 0.97 0.78 2wc2A17 VAL 205 HG23 -0.02 0.03 0.13 -0.04 0.95 1.06 2wc2A17 TYR 206 H -0.07 0.27 -0.08 -0.55 8.29 7.86 2wc2A17 TYR 206 HA 0.05 0.14 0.50 -0.75 4.56 4.49 2wc2A17 TYR 206 HB2 0.03 -0.13 0.12 -0.04 3.06 3.04 2wc2A17 TYR 206 HB3 0.03 0.03 -0.03 -0.04 2.98 2.96 2wc2A17 TYR 206 HD2 0.05 0.11 -0.01 -0.04 7.15 7.26 2wc2A17 TYR 206 HE2 0.10 0.02 -0.04 -0.04 6.85 6.88 2wc2A17 GLY 207 H 0.15 0.05 -0.15 -0.55 8.43 7.94 2wc2A17 GLY 207 HA2 0.07 0.09 0.34 -0.51 4.01 4.00 2wc2A17 GLY 207 HA3 0.05 0.14 0.27 -0.51 4.01 3.96 2wc2A17 THR 208 H 0.07 0.13 0.07 -0.55 8.28 8.00 2wc2A17 THR 208 HA 0.03 0.09 0.38 -0.75 4.39 4.13 2wc2A17 THR 208 HB 0.05 0.02 -0.01 -0.04 4.32 4.34 2wc2A17 THR 208 HG23 0.02 0.01 0.01 -0.04 1.22 1.21 2wc2A17 ARG 209 H 0.07 0.07 -0.30 -0.55 8.46 7.75 2wc2A17 ARG 209 HA 0.02 0.16 0.11 -0.75 4.34 3.88 2wc2A17 ARG 209 HB2 0.02 -0.04 0.07 -0.04 1.90 1.91 2wc2A17 ARG 209 HB3 0.02 0.24 0.09 -0.04 1.80 2.11 2wc2A17 ARG 209 HG2 0.04 -0.17 -0.35 -0.04 1.67 1.15 2wc2A17 ARG 209 HG3 0.04 0.39 0.07 -0.04 1.67 2.13 2wc2A17 ARG 209 HD2 0.02 -0.07 0.02 -0.04 3.22 3.15 2wc2A17 ARG 209 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12