============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 15 1.040 -27.319 -14.142 6.233 -99.200 -91.000 TRP6 15 1.020 -25.026 -13.809 5.744 -99.200 -91.000 PHE 23 1.000 -18.280 -10.577 11.286 -99.200 -91.000 TRP 26 1.040 -14.457 -8.529 17.713 -99.200 -91.000 TRP6 26 1.020 -12.571 -8.401 16.303 -99.200 -91.000 HIS 30 0.900 -11.172 -6.282 19.813 -99.200 -91.000 TYR 64 0.840 6.682 -7.924 9.481 -99.200 -91.000 TYR 67 0.840 1.976 1.699 7.845 -99.200 -91.000 HIS 68 0.900 2.691 4.059 -0.077 -99.200 -91.000 PHE 73 1.000 -2.699 9.765 -6.503 -99.200 -91.000 PHE 87 1.000 1.249 -8.265 11.884 -99.200 -91.000 TRP 116 1.040 -15.617 -16.206 10.983 -99.200 -91.000 TRP6 116 1.020 -16.605 -16.065 13.131 -99.200 -91.000 HIS 121 0.900 -5.079 -15.935 15.451 -99.200 -91.000 TYR 122 0.840 -5.252 -11.627 16.353 -99.200 -91.000 TRP 129 1.040 -11.689 -18.116 26.552 -99.200 -91.000 TRP6 129 1.020 -12.954 -19.300 24.943 -99.200 -91.000 TRP 143 1.040 -15.821 -20.497 29.314 -99.200 -91.000 TRP6 143 1.020 -17.585 -18.976 29.683 -99.200 -91.000 TYR 150 0.840 -28.484 -27.215 36.218 -99.200 -91.000 PHE 156 1.000 -21.691 -20.804 19.461 -99.200 -91.000 TRP 160 1.040 -27.378 -19.040 21.864 -99.200 -91.000 TRP6 160 1.020 -26.625 -18.777 24.090 -99.200 -91.000 TRP 181 1.040 -31.985 -18.793 34.478 -99.200 -91.000 TRP6 181 1.020 -32.392 -20.680 33.122 -99.200 -91.000 TRP 184 1.040 -36.594 -13.945 32.639 -99.200 -91.000 TRP6 184 1.020 -34.524 -13.420 31.627 -99.200 -91.000 TRP 203 1.040 -25.192 -5.388 37.234 -99.200 -91.000 TRP6 203 1.020 -24.759 -4.250 39.259 -99.200 -91.000 HIS 217 0.900 -34.039 -11.171 11.699 -99.200 -91.000 HIS 223 0.900 -19.138 -17.292 10.753 -99.200 -91.000 TYR 228 0.840 -23.445 -10.617 23.678 -99.200 -91.000 PHE 232 1.000 -21.625 -13.275 28.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wa5A1 MET 0 HA -0.01 -0.04 0.18 -0.75 4.52 3.90 2wa5A1 MET 0 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 2wa5A1 MET 0 HB3 -0.01 -0.13 0.12 -0.04 2.03 1.97 2wa5A1 MET 0 HG2 -0.01 0.00 -0.08 -0.04 2.63 2.50 2wa5A1 MET 0 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 2wa5A1 MET 0 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2wa5A1 ALA 1 H -0.01 0.06 0.07 -0.55 8.40 7.97 2wa5A1 ALA 1 HA -0.01 0.09 0.46 -0.75 4.34 4.13 2wa5A1 ALA 1 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 2wa5A1 PRO 2 HA -0.01 0.07 0.54 -0.51 4.44 4.54 2wa5A1 PRO 2 HB2 -0.01 -0.07 -0.05 -0.04 2.28 2.12 2wa5A1 PRO 2 HB3 -0.01 0.03 0.05 -0.04 2.02 2.06 2wa5A1 PRO 2 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 2wa5A1 PRO 2 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 2wa5A1 PRO 2 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 2wa5A1 PRO 2 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09 2wa5A1 VAL 3 H -0.01 0.18 0.15 -0.55 8.24 8.01 2wa5A1 VAL 3 HA -0.01 0.09 0.83 -0.75 4.13 4.28 2wa5A1 VAL 3 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 2wa5A1 VAL 3 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.81 2wa5A1 VAL 3 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 2wa5A1 THR 4 H -0.01 0.13 0.11 -0.55 8.28 7.96 2wa5A1 THR 4 HA -0.01 0.27 0.77 -0.75 4.39 4.67 2wa5A1 THR 4 HB -0.00 -0.04 0.17 -0.04 4.32 4.41 2wa5A1 THR 4 HG23 -0.01 0.07 -0.06 -0.04 1.22 1.18 2wa5A1 GLU 5 H -0.00 0.22 0.17 -0.55 8.60 8.44 2wa5A1 GLU 5 HA -0.00 0.14 0.51 -0.75 4.29 4.18 2wa5A1 GLU 5 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 2wa5A1 GLU 5 HB3 -0.00 -0.03 0.16 -0.04 1.99 2.07 2wa5A1 GLU 5 HG2 0.00 -0.01 -0.34 -0.04 2.34 1.95 2wa5A1 GLU 5 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 2wa5A1 LYS 6 H -0.00 0.10 -0.09 -0.55 8.42 7.87 2wa5A1 LYS 6 HA -0.00 0.12 0.47 -0.75 4.32 4.15 2wa5A1 LYS 6 HB2 -0.00 0.02 0.09 -0.04 1.87 1.93 2wa5A1 LYS 6 HB3 -0.01 0.01 0.00 -0.04 1.79 1.75 2wa5A1 LYS 6 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 2wa5A1 LYS 6 HG3 -0.00 0.02 0.05 -0.04 1.46 1.48 2wa5A1 LYS 6 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.68 2wa5A1 LYS 6 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 2wa5A1 LYS 6 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2wa5A1 LYS 6 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2wa5A1 ASP 7 H -0.01 0.01 -0.37 -0.55 8.40 7.48 2wa5A1 ASP 7 HA -0.02 0.08 0.35 -0.75 4.63 4.29 2wa5A1 ASP 7 HB2 -0.02 0.13 0.15 -0.04 2.71 2.94 2wa5A1 ASP 7 HB3 -0.03 0.08 -0.01 -0.04 2.70 2.70 2wa5A1 LEU 8 H -0.02 0.38 -0.20 -0.55 8.37 7.99 2wa5A1 LEU 8 HA -0.04 0.09 0.38 -0.75 4.35 4.03 2wa5A1 LEU 8 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 2wa5A1 LEU 8 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 2wa5A1 LEU 8 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 2wa5A1 LEU 8 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2wa5A1 LEU 8 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2wa5A1 ALA 9 H -0.01 0.48 -0.12 -0.55 8.40 8.21 2wa5A1 ALA 9 HA 0.00 0.01 0.37 -0.75 4.34 3.96 2wa5A1 ALA 9 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2wa5A1 GLU 10 H -0.02 0.47 -0.36 -0.55 8.60 8.13 2wa5A1 GLU 10 HA -0.02 0.02 0.41 -0.75 4.29 3.95 2wa5A1 GLU 10 HB2 -0.03 0.10 0.11 -0.04 2.09 2.23 2wa5A1 GLU 10 HB3 -0.03 -0.08 0.09 -0.04 1.99 1.93 2wa5A1 GLU 10 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.24 2wa5A1 GLU 10 HG3 -0.01 0.13 0.06 -0.04 2.34 2.49 2wa5A1 ASP 11 H -0.07 0.34 -0.47 -0.55 8.40 7.65 2wa5A1 ASP 11 HA -0.20 0.08 0.87 -0.75 4.63 4.63 2wa5A1 ASP 11 HB2 -0.10 -0.01 0.02 -0.04 2.71 2.58 2wa5A1 ASP 11 HB3 -0.09 0.03 0.19 -0.04 2.70 2.78 2wa5A1 ALA 12 H -0.20 0.16 -0.24 -0.55 8.40 7.58 2wa5A1 ALA 12 HA -0.07 0.19 0.39 -0.75 4.34 4.08 2wa5A1 ALA 12 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 2wa5A1 PRO 13 HA -0.19 0.10 0.41 -0.51 4.44 4.25 2wa5A1 PRO 13 HB2 -0.38 -0.05 0.01 -0.04 2.28 1.82 2wa5A1 PRO 13 HB3 -0.31 0.05 0.10 -0.04 2.02 1.82 2wa5A1 PRO 13 HG2 0.14 0.03 0.09 -0.04 2.03 2.25 2wa5A1 PRO 13 HG3 -0.00 0.11 0.12 -0.04 2.03 2.21 2wa5A1 PRO 13 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 2wa5A1 PRO 13 HD3 -0.01 0.26 0.24 -0.04 3.65 4.09 2wa5A1 TRP 14 H 0.06 0.18 -0.30 -0.55 7.97 7.37 2wa5A1 TRP 14 HA -0.17 0.02 0.45 -0.75 4.62 4.17 2wa5A1 TRP 14 HB2 -0.13 -0.15 0.12 -0.04 3.23 3.02 2wa5A1 TRP 14 HB3 -0.10 0.40 0.09 -0.04 3.23 3.58 2wa5A1 TRP 14 HD1 -0.06 0.02 0.00 -0.04 7.22 7.14 2wa5A1 TRP 14 HE1 -0.06 0.05 0.01 -0.04 10.20 10.16 2wa5A1 TRP 14 HE3 -0.19 -0.12 -0.25 -0.04 7.59 6.99 2wa5A1 TRP 14 HZ2 -0.07 0.05 -0.00 -0.04 7.44 7.38 2wa5A1 TRP 14 HZ3 -0.17 -0.01 -0.04 -0.04 7.13 6.86 2wa5A1 TRP 14 HH2 -0.09 0.02 -0.01 -0.04 7.19 7.06 2wa5A1 LYS 15 H -0.84 0.67 -0.26 -0.55 8.42 7.43 2wa5A1 LYS 15 HA -0.83 0.01 0.37 -0.75 4.32 3.12 2wa5A1 LYS 15 HB2 -0.58 0.15 0.04 -0.04 1.87 1.43 2wa5A1 LYS 15 HB3 -0.57 -0.04 0.02 -0.04 1.79 1.16 2wa5A1 LYS 15 HG2 -2.26 -0.06 0.01 -0.04 1.46 -0.89 2wa5A1 LYS 15 HG3 -1.94 0.01 0.03 -0.04 1.46 -0.48 2wa5A1 LYS 15 HD2 -0.48 0.02 0.08 -0.04 1.69 1.26 2wa5A1 LYS 15 HD3 -0.45 -0.04 0.05 -0.04 1.68 1.20 2wa5A1 LYS 15 HE2 -0.32 -0.07 0.04 -0.04 2.99 2.59 2wa5A1 LYS 15 HE3 -0.37 -0.05 0.04 -0.04 2.99 2.58 2wa5A1 LYS 16 H -0.27 0.27 -0.10 -0.55 8.42 7.76 2wa5A1 LYS 16 HA -0.13 0.04 0.54 -0.75 4.32 4.01 2wa5A1 LYS 16 HB2 -0.13 0.04 0.09 -0.04 1.87 1.83 2wa5A1 LYS 16 HB3 -0.14 0.12 0.14 -0.04 1.79 1.87 2wa5A1 LYS 16 HG2 -0.06 -0.02 -0.25 -0.04 1.46 1.08 2wa5A1 LYS 16 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.36 2wa5A1 LYS 16 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 2wa5A1 LYS 16 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.58 2wa5A1 LYS 16 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 2wa5A1 LYS 16 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 2wa5A1 ILE 17 H -0.12 0.41 -0.12 -0.55 8.25 7.87 2wa5A1 ILE 17 HA -0.04 0.04 0.41 -0.75 4.18 3.83 2wa5A1 ILE 17 HB -0.00 0.01 0.17 -0.04 1.89 2.03 2wa5A1 ILE 17 HG12 -0.05 -0.05 0.04 -0.04 1.49 1.39 2wa5A1 ILE 17 HG13 -0.14 0.17 0.08 -0.04 1.21 1.28 2wa5A1 ILE 17 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 2wa5A1 ILE 17 HD13 -0.13 0.02 -0.06 -0.04 0.88 0.66 2wa5A1 GLN 18 H -0.05 0.72 -0.08 -0.55 8.47 8.52 2wa5A1 GLN 18 HA -0.25 -0.00 0.45 -0.75 4.36 3.81 2wa5A1 GLN 18 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 2wa5A1 GLN 18 HB3 -0.08 0.09 0.15 -0.04 2.02 2.13 2wa5A1 GLN 18 HG2 -1.14 0.02 -0.19 -0.04 2.40 1.05 2wa5A1 GLN 18 HG3 -1.16 -0.05 0.00 -0.04 2.39 1.14 2wa5A1 GLN 18 HE21 -0.27 0.01 -0.01 -0.04 6.97 6.66 2wa5A1 GLN 18 HE22 -0.20 -0.14 0.00 -0.04 7.69 7.32 2wa5A1 GLN 19 H -0.16 0.59 -0.07 -0.55 8.47 8.30 2wa5A1 GLN 19 HA -0.05 -0.01 0.47 -0.75 4.36 4.01 2wa5A1 GLN 19 HB2 -0.08 0.02 0.14 -0.04 2.15 2.19 2wa5A1 GLN 19 HB3 -0.07 0.09 0.18 -0.04 2.02 2.18 2wa5A1 GLN 19 HG2 0.01 0.03 -0.18 -0.04 2.40 2.22 2wa5A1 GLN 19 HG3 0.03 -0.07 0.04 -0.04 2.39 2.34 2wa5A1 GLN 19 HE21 -0.01 0.02 0.02 -0.04 6.97 6.97 2wa5A1 GLN 19 HE22 0.02 -0.17 0.03 -0.04 7.69 7.53 2wa5A1 ASN 20 H -0.04 0.70 -0.10 -0.55 8.53 8.54 2wa5A1 ASN 20 HA 0.04 -0.02 0.43 -0.75 4.76 4.45 2wa5A1 ASN 20 HB2 -0.01 0.08 0.23 -0.04 2.88 3.14 2wa5A1 ASN 20 HB3 0.02 -0.01 0.01 -0.04 2.79 2.78 2wa5A1 ASN 20 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.91 2wa5A1 ASN 20 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.60 2wa5A1 THR 21 H 0.02 0.58 -0.03 -0.55 8.28 8.30 2wa5A1 THR 21 HA 0.15 0.45 0.55 -0.75 4.39 4.78 2wa5A1 THR 21 HB 0.09 -0.07 0.17 -0.04 4.32 4.47 2wa5A1 THR 21 HG23 0.25 0.02 -0.18 -0.04 1.22 1.27 2wa5A1 PHE 22 H 0.19 0.68 -0.00 -0.55 8.34 8.66 2wa5A1 PHE 22 HA 0.18 0.04 0.42 -0.75 4.62 4.50 2wa5A1 PHE 22 HB2 0.11 0.10 0.14 -0.04 3.15 3.46 2wa5A1 PHE 22 HB3 0.13 -0.08 -0.02 -0.04 3.06 3.06 2wa5A1 PHE 22 HD2 0.11 -0.04 -0.06 -0.04 7.28 7.25 2wa5A1 PHE 22 HE2 0.16 0.05 -0.13 -0.04 7.38 7.42 2wa5A1 PHE 22 HZ 0.02 -0.07 -0.06 -0.04 7.32 7.17 2wa5A1 THR 23 H 0.23 0.51 -0.30 -0.55 8.28 8.17 2wa5A1 THR 23 HA 0.20 -0.06 0.46 -0.75 4.39 4.23 2wa5A1 THR 23 HB 0.10 0.19 0.16 -0.04 4.32 4.73 2wa5A1 THR 23 HG23 0.08 -0.03 -0.14 -0.04 1.22 1.08 2wa5A1 ARG 24 H 0.18 0.56 -0.01 -0.55 8.46 8.64 2wa5A1 ARG 24 HA 0.09 -0.02 0.43 -0.75 4.34 4.09 2wa5A1 ARG 24 HB2 0.17 0.23 0.25 -0.04 1.90 2.51 2wa5A1 ARG 24 HB3 0.11 -0.05 0.03 -0.04 1.80 1.84 2wa5A1 ARG 24 HG2 0.07 -0.10 0.04 -0.04 1.67 1.64 2wa5A1 ARG 24 HG3 0.09 0.20 0.15 -0.04 1.67 2.07 2wa5A1 ARG 24 HD2 0.08 0.20 -0.01 -0.04 3.22 3.45 2wa5A1 ARG 24 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 2wa5A1 TRP 25 H 0.41 0.55 -0.14 -0.55 7.97 8.25 2wa5A1 TRP 25 HA 0.12 0.07 0.48 -0.75 4.62 4.54 2wa5A1 TRP 25 HB2 0.15 0.04 0.06 -0.04 3.23 3.45 2wa5A1 TRP 25 HB3 0.12 0.04 0.13 -0.04 3.23 3.47 2wa5A1 TRP 25 HD1 0.13 0.08 -0.02 -0.04 7.22 7.36 2wa5A1 TRP 25 HE1 0.09 0.10 -0.04 -0.04 10.20 10.31 2wa5A1 TRP 25 HE3 -0.01 0.02 -0.16 -0.04 7.59 7.40 2wa5A1 TRP 25 HZ2 -0.27 0.07 -0.11 -0.04 7.44 7.09 2wa5A1 TRP 25 HZ3 -0.13 -0.06 -0.08 -0.04 7.13 6.82 2wa5A1 TRP 25 HH2 -0.24 0.01 -0.20 -0.04 7.19 6.72 2wa5A1 CYS 26 H 0.47 0.55 -0.09 -0.55 8.50 8.88 2wa5A1 CYS 26 HA -0.04 0.03 0.44 -0.75 4.58 4.26 2wa5A1 CYS 26 HB2 0.18 0.14 0.19 -0.04 2.97 3.44 2wa5A1 CYS 26 HB3 0.10 -0.10 -0.03 -0.04 2.97 2.89 2wa5A1 ASN 27 H 0.07 0.63 -0.13 -0.55 8.53 8.55 2wa5A1 ASN 27 HA -0.02 -0.07 0.40 -0.75 4.76 4.31 2wa5A1 ASN 27 HB2 0.03 0.13 0.17 -0.04 2.88 3.17 2wa5A1 ASN 27 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 2wa5A1 ASN 27 HD21 0.03 0.39 0.10 -0.04 7.03 7.51 2wa5A1 ASN 27 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 2wa5A1 GLU 28 H -0.08 0.63 -0.08 -0.55 8.60 8.52 2wa5A1 GLU 28 HA -0.16 -0.02 0.49 -0.75 4.29 3.85 2wa5A1 GLU 28 HB2 -0.31 0.15 0.19 -0.04 2.09 2.08 2wa5A1 GLU 28 HB3 -0.38 0.02 0.04 -0.04 1.99 1.62 2wa5A1 GLU 28 HG2 -0.05 0.08 0.04 -0.04 2.34 2.37 2wa5A1 GLU 28 HG3 -0.07 -0.02 -0.01 -0.04 2.34 2.21 2wa5A1 HIS 29 H -0.26 0.39 -0.26 -0.55 8.41 7.73 2wa5A1 HIS 29 HA -0.27 0.14 0.63 -0.75 4.63 4.38 2wa5A1 HIS 29 HB2 -0.56 0.04 0.13 -0.04 3.26 2.82 2wa5A1 HIS 29 HB3 -0.37 -0.04 0.03 -0.04 3.20 2.77 2wa5A1 HIS 29 HD2 -0.29 0.03 -0.04 -0.04 6.97 6.62 2wa5A1 HIS 29 HE1 -1.02 -0.02 -0.04 -0.04 7.75 6.62 2wa5A1 LEU 30 H -0.10 0.44 -0.04 -0.55 8.37 8.13 2wa5A1 LEU 30 HA -0.07 0.09 0.51 -0.75 4.35 4.12 2wa5A1 LEU 30 HB2 -0.05 0.06 -0.03 -0.04 1.64 1.58 2wa5A1 LEU 30 HB3 -0.04 -0.10 -0.21 -0.04 1.64 1.25 2wa5A1 LEU 30 HG -0.06 0.11 -0.07 -0.04 1.64 1.58 2wa5A1 LEU 30 HD13 -0.01 -0.05 -0.26 -0.04 0.93 0.57 2wa5A1 LEU 30 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 2wa5A1 LYS 31 H -0.10 0.42 -0.24 -0.55 8.42 7.95 2wa5A1 LYS 31 HA -0.05 0.00 0.39 -0.75 4.32 3.91 2wa5A1 LYS 31 HB2 -0.07 0.00 0.14 -0.04 1.87 1.89 2wa5A1 LYS 31 HB3 -0.10 0.00 0.10 -0.04 1.79 1.76 2wa5A1 LYS 31 HG2 -0.06 0.00 -0.25 -0.04 1.46 1.11 2wa5A1 LYS 31 HG3 -0.05 -0.07 0.04 -0.04 1.46 1.34 2wa5A1 LYS 31 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.56 2wa5A1 LYS 31 HD3 -0.07 0.07 -0.00 -0.04 1.68 1.63 2wa5A1 LYS 31 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.86 2wa5A1 LYS 31 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2wa5A1 CYS 32 H -0.09 0.30 -0.30 -0.55 8.50 7.87 2wa5A1 CYS 32 HA -0.05 0.06 0.36 -0.75 4.58 4.19 2wa5A1 CYS 32 HB2 -0.05 -0.01 0.11 -0.04 2.97 2.97 2wa5A1 CYS 32 HB3 -0.08 0.04 0.09 -0.04 2.97 2.98 2wa5A1 VAL 33 H -0.05 0.37 -0.47 -0.55 8.24 7.54 2wa5A1 VAL 33 HA -0.04 0.21 0.92 -0.75 4.13 4.47 2wa5A1 VAL 33 HB -0.04 -0.06 0.15 -0.04 2.12 2.13 2wa5A1 VAL 33 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.79 2wa5A1 VAL 33 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.81 2wa5A1 ASN 34 H -0.04 0.49 -0.15 -0.55 8.53 8.29 2wa5A1 ASN 34 HA -0.03 0.05 0.32 -0.75 4.76 4.35 2wa5A1 ASN 34 HB2 -0.02 -0.00 -0.18 -0.04 2.88 2.63 2wa5A1 ASN 34 HB3 -0.02 0.10 0.12 -0.04 2.79 2.95 2wa5A1 ASN 34 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.95 2wa5A1 ASN 34 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 2wa5A1 LYS 35 H -0.03 0.40 -0.10 -0.55 8.42 8.13 2wa5A1 LYS 35 HA -0.02 0.15 0.79 -0.75 4.32 4.48 2wa5A1 LYS 35 HB2 -0.03 0.01 -0.09 -0.04 1.87 1.72 2wa5A1 LYS 35 HB3 -0.02 -0.11 0.02 -0.04 1.79 1.64 2wa5A1 LYS 35 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.33 2wa5A1 LYS 35 HG3 -0.03 0.25 -0.45 -0.04 1.46 1.19 2wa5A1 LYS 35 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.52 2wa5A1 LYS 35 HD3 -0.02 -0.11 -0.07 -0.04 1.68 1.44 2wa5A1 LYS 35 HE2 -0.02 0.11 -0.02 -0.04 2.99 3.02 2wa5A1 LYS 35 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.82 2wa5A1 ARG 36 H -0.01 0.28 0.13 -0.55 8.46 8.30 2wa5A1 ARG 36 HA -0.01 0.09 0.49 -0.75 4.34 4.16 2wa5A1 ARG 36 HB2 -0.02 0.15 -0.34 -0.04 1.90 1.65 2wa5A1 ARG 36 HB3 -0.01 -0.04 -0.16 -0.04 1.80 1.55 2wa5A1 ARG 36 HG2 0.00 0.02 -0.22 -0.04 1.67 1.43 2wa5A1 ARG 36 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 2wa5A1 ARG 36 HD2 -0.01 0.04 -0.09 -0.04 3.22 3.12 2wa5A1 ARG 36 HD3 -0.00 -0.05 -0.14 -0.04 3.22 2.99 2wa5A1 ILE 37 H 0.02 0.27 0.06 -0.55 8.25 8.04 2wa5A1 ILE 37 HA 0.02 0.09 0.81 -0.75 4.18 4.34 2wa5A1 ILE 37 HB 0.05 0.10 0.04 -0.04 1.89 2.04 2wa5A1 ILE 37 HG12 0.03 0.00 -0.18 -0.04 1.49 1.29 2wa5A1 ILE 37 HG13 0.02 -0.01 -0.32 -0.04 1.21 0.86 2wa5A1 ILE 37 HG23 0.05 -0.02 -0.36 -0.04 0.93 0.56 2wa5A1 ILE 37 HD13 0.06 0.01 -0.14 -0.04 0.88 0.77 2wa5A1 GLY 38 H 0.01 0.13 0.09 -0.55 8.43 8.12 2wa5A1 GLY 38 HA2 0.01 0.22 0.73 -0.51 4.01 4.46 2wa5A1 GLY 38 HA3 0.01 0.06 0.28 -0.51 4.01 3.84 2wa5A1 ASN 39 H 0.02 0.08 0.02 -0.55 8.53 8.10 2wa5A1 ASN 39 HA 0.02 0.18 0.70 -0.75 4.76 4.91 2wa5A1 ASN 39 HB2 0.01 0.18 -0.13 -0.04 2.88 2.90 2wa5A1 ASN 39 HB3 0.01 -0.03 0.11 -0.04 2.79 2.84 2wa5A1 ASN 39 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.03 2wa5A1 ASN 39 HD22 -0.00 0.08 -0.01 -0.04 7.74 7.76 2wa5A1 LEU 40 H 0.04 0.30 0.04 -0.55 8.37 8.21 2wa5A1 LEU 40 HA 0.06 0.06 0.28 -0.75 4.35 3.99 2wa5A1 LEU 40 HB2 0.08 0.08 0.07 -0.04 1.64 1.84 2wa5A1 LEU 40 HB3 0.07 0.01 -0.02 -0.04 1.64 1.66 2wa5A1 LEU 40 HG 0.11 -0.02 -0.11 -0.04 1.64 1.59 2wa5A1 LEU 40 HD13 0.13 0.01 -0.07 -0.04 0.93 0.95 2wa5A1 LEU 40 HD23 0.21 0.03 -0.10 -0.04 0.89 1.00 2wa5A1 GLN 41 H 0.02 0.07 -0.25 -0.55 8.47 7.78 2wa5A1 GLN 41 HA 0.03 0.08 0.33 -0.75 4.36 4.04 2wa5A1 GLN 41 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 2wa5A1 GLN 41 HB3 0.01 -0.00 0.02 -0.04 2.02 2.00 2wa5A1 GLN 41 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 2wa5A1 GLN 41 HG3 0.01 0.01 0.10 -0.04 2.39 2.47 2wa5A1 GLN 41 HE21 -0.01 -0.06 0.10 -0.04 6.97 6.96 2wa5A1 GLN 41 HE22 0.00 0.57 0.26 -0.04 7.69 8.49 2wa5A1 THR 42 H 0.02 0.14 -0.26 -0.55 8.28 7.63 2wa5A1 THR 42 HA 0.01 0.28 0.91 -0.75 4.39 4.84 2wa5A1 THR 42 HB 0.00 0.03 0.04 -0.04 4.32 4.35 2wa5A1 THR 42 HG23 0.00 0.01 -0.09 -0.04 1.22 1.09 2wa5A1 ASP 43 H 0.02 0.46 0.11 -0.55 8.40 8.45 2wa5A1 ASP 43 HA 0.01 0.13 0.17 -0.75 4.63 4.19 2wa5A1 ASP 43 HB2 0.02 0.02 0.02 -0.04 2.71 2.74 2wa5A1 ASP 43 HB3 0.01 0.06 0.15 -0.04 2.70 2.88 2wa5A1 LEU 44 H 0.02 0.25 -0.24 -0.55 8.37 7.85 2wa5A1 LEU 44 HA 0.00 0.04 0.84 -0.75 4.35 4.48 2wa5A1 LEU 44 HB2 0.03 0.13 -0.04 -0.04 1.64 1.72 2wa5A1 LEU 44 HB3 0.02 -0.04 0.06 -0.04 1.64 1.63 2wa5A1 LEU 44 HG 0.04 -0.04 -0.13 -0.04 1.64 1.48 2wa5A1 LEU 44 HD13 0.06 0.03 -0.06 -0.04 0.93 0.92 2wa5A1 LEU 44 HD23 0.02 0.02 -0.21 -0.04 0.89 0.67 2wa5A1 SER 45 H 0.01 0.39 -0.21 -0.55 8.46 8.10 2wa5A1 SER 45 HA 0.01 0.07 -0.06 -0.75 4.49 3.76 2wa5A1 SER 45 HB2 0.01 0.09 0.18 -0.04 3.95 4.18 2wa5A1 SER 45 HB3 0.01 0.12 0.20 -0.04 3.93 4.22 2wa5A1 ASP 46 H 0.00 0.09 -0.21 -0.55 8.40 7.73 2wa5A1 ASP 46 HA 0.01 0.19 0.92 -0.75 4.63 5.00 2wa5A1 ASP 46 HB2 0.01 0.08 0.19 -0.04 2.71 2.94 2wa5A1 ASP 46 HB3 -0.00 0.06 0.07 -0.04 2.70 2.79 2wa5A1 GLY 47 H -0.01 0.44 -0.34 -0.55 8.43 7.98 2wa5A1 GLY 47 HA2 -0.04 0.07 0.27 -0.51 4.01 3.80 2wa5A1 GLY 47 HA3 -0.03 0.11 0.33 -0.51 4.01 3.91 2wa5A1 LEU 48 H -0.01 0.13 -0.46 -0.55 8.37 7.48 2wa5A1 LEU 48 HA -0.09 0.11 0.23 -0.75 4.35 3.86 2wa5A1 LEU 48 HB2 0.00 -0.05 0.07 -0.04 1.64 1.62 2wa5A1 LEU 48 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 2wa5A1 LEU 48 HG 0.04 0.04 -0.02 -0.04 1.64 1.66 2wa5A1 LEU 48 HD13 0.04 0.02 0.00 -0.04 0.93 0.95 2wa5A1 LEU 48 HD23 0.14 0.04 -0.00 -0.04 0.89 1.03 2wa5A1 ARG 49 H -0.03 0.11 -0.04 -0.55 8.46 7.95 2wa5A1 ARG 49 HA -0.04 0.15 0.50 -0.75 4.34 4.20 2wa5A1 ARG 49 HB2 -0.01 0.09 0.10 -0.04 1.90 2.03 2wa5A1 ARG 49 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 2wa5A1 ARG 49 HG2 -0.02 0.04 -0.02 -0.04 1.67 1.63 2wa5A1 ARG 49 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.61 2wa5A1 ARG 49 HD2 0.00 0.07 0.03 -0.04 3.22 3.28 2wa5A1 ARG 49 HD3 -0.00 -0.03 -0.13 -0.04 3.22 3.01 2wa5A1 LEU 50 H -0.04 0.02 -0.30 -0.55 8.37 7.50 2wa5A1 LEU 50 HA -0.03 0.09 0.54 -0.75 4.35 4.19 2wa5A1 LEU 50 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.62 2wa5A1 LEU 50 HB3 -0.06 0.07 0.09 -0.04 1.64 1.70 2wa5A1 LEU 50 HG -0.06 0.03 -0.22 -0.04 1.64 1.36 2wa5A1 LEU 50 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2wa5A1 LEU 50 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2wa5A1 ILE 51 H -0.15 0.70 -0.04 -0.55 8.25 8.20 2wa5A1 ILE 51 HA -0.28 0.01 0.45 -0.75 4.18 3.60 2wa5A1 ILE 51 HB -0.33 0.10 0.15 -0.04 1.89 1.77 2wa5A1 ILE 51 HG12 -0.41 -0.06 0.01 -0.04 1.49 0.99 2wa5A1 ILE 51 HG13 -0.27 0.03 0.06 -0.04 1.21 0.99 2wa5A1 ILE 51 HG23 -0.54 -0.01 -0.12 -0.04 0.93 0.22 2wa5A1 ILE 51 HD13 -0.78 0.01 -0.05 -0.04 0.88 0.01 2wa5A1 ALA 52 H -0.12 0.52 -0.13 -0.55 8.40 8.12 2wa5A1 ALA 52 HA -0.11 0.03 0.39 -0.75 4.34 3.90 2wa5A1 ALA 52 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 2wa5A1 LEU 53 H -0.09 0.47 -0.21 -0.55 8.37 8.00 2wa5A1 LEU 53 HA -0.11 0.05 0.39 -0.75 4.35 3.93 2wa5A1 LEU 53 HB2 -0.05 0.01 0.10 -0.04 1.64 1.67 2wa5A1 LEU 53 HB3 -0.05 0.07 0.17 -0.04 1.64 1.78 2wa5A1 LEU 53 HG -0.06 0.01 -0.19 -0.04 1.64 1.36 2wa5A1 LEU 53 HD13 -0.20 0.01 0.00 -0.04 0.93 0.70 2wa5A1 LEU 53 HD23 0.12 -0.03 -0.04 -0.04 0.89 0.90 2wa5A1 LEU 54 H -0.15 0.57 -0.13 -0.55 8.37 8.11 2wa5A1 LEU 54 HA -0.15 0.02 0.43 -0.75 4.35 3.91 2wa5A1 LEU 54 HB2 -0.35 0.07 0.13 -0.04 1.64 1.45 2wa5A1 LEU 54 HB3 -0.35 -0.02 -0.02 -0.04 1.64 1.21 2wa5A1 LEU 54 HG -0.10 0.18 0.00 -0.04 1.64 1.68 2wa5A1 LEU 54 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.79 2wa5A1 LEU 54 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 2wa5A1 GLU 55 H -0.22 0.46 -0.19 -0.55 8.60 8.11 2wa5A1 GLU 55 HA -0.16 0.19 0.54 -0.75 4.29 4.11 2wa5A1 GLU 55 HB2 -0.12 0.10 0.17 -0.04 2.09 2.19 2wa5A1 GLU 55 HB3 -0.09 -0.03 0.03 -0.04 1.99 1.86 2wa5A1 GLU 55 HG2 -0.24 0.02 0.13 -0.04 2.34 2.20 2wa5A1 GLU 55 HG3 -0.28 0.22 0.10 -0.04 2.34 2.33 2wa5A1 VAL 56 H -0.13 0.43 -0.11 -0.55 8.24 7.88 2wa5A1 VAL 56 HA -0.07 0.03 0.41 -0.75 4.13 3.73 2wa5A1 VAL 56 HB -0.12 0.02 0.14 -0.04 2.12 2.13 2wa5A1 VAL 56 HG13 -0.07 0.07 -0.07 -0.04 0.97 0.85 2wa5A1 VAL 56 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 2wa5A1 LEU 57 H -0.23 0.53 -0.08 -0.55 8.37 8.05 2wa5A1 LEU 57 HA -0.29 0.06 0.36 -0.75 4.35 3.72 2wa5A1 LEU 57 HB2 -0.56 0.01 0.15 -0.04 1.64 1.19 2wa5A1 LEU 57 HB3 -1.52 -0.03 0.00 -0.04 1.64 0.05 2wa5A1 LEU 57 HG -0.35 0.09 0.06 -0.04 1.64 1.40 2wa5A1 LEU 57 HD13 -0.06 -0.05 -0.10 -0.04 0.93 0.68 2wa5A1 LEU 57 HD23 -0.62 -0.00 -0.04 -0.04 0.89 0.18 2wa5A1 SER 58 H -0.15 0.51 -0.15 -0.55 8.46 8.12 2wa5A1 SER 58 HA 0.17 0.10 0.53 -0.75 4.49 4.54 2wa5A1 SER 58 HB2 0.32 -0.06 0.03 -0.04 3.95 4.20 2wa5A1 SER 58 HB3 0.33 -0.05 0.06 -0.04 3.93 4.23 2wa5A1 GLN 59 H -0.03 0.35 -0.32 -0.55 8.47 7.92 2wa5A1 GLN 59 HA -0.00 0.06 0.31 -0.75 4.36 3.97 2wa5A1 GLN 59 HB2 0.04 0.13 0.05 -0.04 2.15 2.33 2wa5A1 GLN 59 HB3 0.02 -0.12 0.22 -0.04 2.02 2.10 2wa5A1 GLN 59 HG2 -0.01 0.22 -0.12 -0.04 2.40 2.44 2wa5A1 GLN 59 HG3 0.01 -0.07 -0.02 -0.04 2.39 2.27 2wa5A1 GLN 59 HE21 -0.03 -0.16 0.06 -0.04 6.97 6.80 2wa5A1 GLN 59 HE22 -0.04 0.69 0.25 -0.04 7.69 8.54 2wa5A1 LYS 60 H 0.07 0.23 -0.10 -0.55 8.42 8.07 2wa5A1 LYS 60 HA 0.09 0.12 0.72 -0.75 4.32 4.50 2wa5A1 LYS 60 HB2 0.39 -0.04 -0.12 -0.04 1.87 2.06 2wa5A1 LYS 60 HB3 0.27 -0.00 -0.01 -0.04 1.79 2.01 2wa5A1 LYS 60 HG2 0.11 -0.03 -0.03 -0.04 1.46 1.47 2wa5A1 LYS 60 HG3 0.13 0.23 -0.46 -0.04 1.46 1.32 2wa5A1 LYS 60 HD2 0.16 -0.01 -0.08 -0.04 1.69 1.72 2wa5A1 LYS 60 HD3 0.12 -0.07 -0.06 -0.04 1.68 1.64 2wa5A1 LYS 60 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2wa5A1 LYS 60 HE3 0.07 0.08 -0.02 -0.04 2.99 3.08 2wa5A1 ARG 61 H 0.10 0.13 0.09 -0.55 8.46 8.24 2wa5A1 ARG 61 HA -0.03 0.00 0.81 -0.75 4.34 4.37 2wa5A1 ARG 61 HB2 0.07 0.00 0.02 -0.04 1.90 1.95 2wa5A1 ARG 61 HB3 0.03 0.00 0.08 -0.04 1.80 1.87 2wa5A1 ARG 61 HG2 0.04 0.00 -0.07 -0.04 1.67 1.60 2wa5A1 ARG 61 HG3 0.03 0.00 -0.02 -0.04 1.67 1.64 2wa5A1 ARG 61 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2wa5A1 ARG 61 HD3 -0.01 0.08 -0.27 -0.04 3.22 2.99 2wa5A1 MET 62 H -0.08 0.12 0.10 -0.55 8.47 8.07 2wa5A1 MET 62 HA -0.20 0.06 0.47 -0.75 4.52 4.10 2wa5A1 MET 62 HB2 0.08 0.02 0.06 -0.04 2.15 2.28 2wa5A1 MET 62 HB3 -0.09 -0.04 0.06 -0.04 2.03 1.92 2wa5A1 MET 62 HG2 -0.28 0.02 0.05 -0.04 2.63 2.38 2wa5A1 MET 62 HG3 -0.39 -0.01 -0.01 -0.04 2.56 2.12 2wa5A1 MET 62 HE3 -1.13 0.03 -0.14 -0.04 2.10 0.82 2wa5A1 TYR 63 H -0.67 0.09 0.16 -0.55 8.29 7.32 2wa5A1 TYR 63 HA 0.07 0.22 0.79 -0.75 4.56 4.88 2wa5A1 TYR 63 HB2 0.05 -0.02 0.13 -0.04 3.06 3.18 2wa5A1 TYR 63 HB3 0.07 0.08 0.01 -0.04 2.98 3.11 2wa5A1 TYR 63 HD2 0.11 0.06 -0.13 -0.04 7.15 7.14 2wa5A1 TYR 63 HE2 0.01 0.02 -0.05 -0.04 6.85 6.78 2wa5A1 ARG 64 H -0.13 0.03 0.02 -0.55 8.46 7.82 2wa5A1 ARG 64 HA 0.08 0.17 0.89 -0.75 4.34 4.72 2wa5A1 ARG 64 HB2 -0.03 -0.05 0.03 -0.04 1.90 1.82 2wa5A1 ARG 64 HB3 0.04 0.10 0.06 -0.04 1.80 1.96 2wa5A1 ARG 64 HG2 -0.08 -0.09 -0.12 -0.04 1.67 1.34 2wa5A1 ARG 64 HG3 0.03 0.00 0.00 -0.04 1.67 1.66 2wa5A1 ARG 64 HD2 0.10 -0.01 0.04 -0.04 3.22 3.30 2wa5A1 ARG 64 HD3 0.22 0.13 -0.09 -0.04 3.22 3.43 2wa5A1 LYS 65 H 0.02 0.11 0.10 -0.55 8.42 8.09 2wa5A1 LYS 65 HA -0.10 0.10 0.58 -0.75 4.32 4.14 2wa5A1 LYS 65 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 2wa5A1 LYS 65 HB3 -0.13 0.03 0.06 -0.04 1.79 1.71 2wa5A1 LYS 65 HG2 -0.06 0.05 0.00 -0.04 1.46 1.41 2wa5A1 LYS 65 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 2wa5A1 LYS 65 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2wa5A1 LYS 65 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 2wa5A1 LYS 65 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2wa5A1 LYS 65 HE3 -0.07 0.01 0.01 -0.04 2.99 2.89 2wa5A1 TYR 66 H -0.40 0.26 0.18 -0.55 8.29 7.79 2wa5A1 TYR 66 HA -0.21 0.10 0.45 -0.75 4.56 4.15 2wa5A1 TYR 66 HB2 -0.03 -0.09 0.10 -0.04 3.06 3.00 2wa5A1 TYR 66 HB3 -0.07 0.12 -0.15 -0.04 2.98 2.85 2wa5A1 TYR 66 HD2 -0.05 0.14 -0.26 -0.04 7.15 6.94 2wa5A1 TYR 66 HE2 -0.06 0.02 -0.08 -0.04 6.85 6.69 2wa5A1 HIS 67 H 0.22 0.19 0.10 -0.55 8.41 8.38 2wa5A1 HIS 67 HA 0.00 0.12 0.70 -0.75 4.63 4.69 2wa5A1 HIS 67 HB2 0.08 0.06 0.10 -0.04 3.26 3.47 2wa5A1 HIS 67 HB3 0.05 -0.04 -0.11 -0.04 3.20 3.06 2wa5A1 HIS 67 HD2 0.07 0.11 0.13 -0.04 6.97 7.24 2wa5A1 HIS 67 HE1 0.03 0.04 -0.06 -0.04 7.75 7.71 2wa5A1 GLN 68 H 0.01 0.20 0.16 -0.55 8.47 8.29 2wa5A1 GLN 68 HA 0.10 0.12 0.46 -0.75 4.36 4.29 2wa5A1 GLN 68 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.16 2wa5A1 GLN 68 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2wa5A1 GLN 68 HG2 -0.20 0.00 -0.00 -0.04 2.40 2.16 2wa5A1 GLN 68 HG3 -0.09 0.03 0.02 -0.04 2.39 2.31 2wa5A1 GLN 68 HE21 0.07 0.03 -0.04 -0.04 6.97 6.99 2wa5A1 GLN 68 HE22 -0.38 0.00 -0.05 -0.04 7.69 7.22 2wa5A1 ARG 69 H 0.09 -0.01 -0.26 -0.55 8.46 7.72 2wa5A1 ARG 69 HA 0.03 0.26 0.73 -0.75 4.34 4.61 2wa5A1 ARG 69 HB2 0.04 -0.06 0.15 -0.04 1.90 1.99 2wa5A1 ARG 69 HB3 0.01 0.00 0.12 -0.04 1.80 1.89 2wa5A1 ARG 69 HG2 0.01 0.07 -0.02 -0.04 1.67 1.69 2wa5A1 ARG 69 HG3 0.02 -0.03 -0.49 -0.04 1.67 1.13 2wa5A1 ARG 69 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 2wa5A1 ARG 69 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 2wa5A1 PRO 70 HA 0.00 -0.04 0.37 -0.51 4.44 4.26 2wa5A1 PRO 70 HB2 0.02 -0.02 0.09 -0.04 2.28 2.34 2wa5A1 PRO 70 HB3 0.10 0.05 -0.02 -0.04 2.02 2.11 2wa5A1 PRO 70 HG2 0.02 -0.03 0.06 -0.04 2.03 2.04 2wa5A1 PRO 70 HG3 0.06 0.14 0.06 -0.04 2.03 2.25 2wa5A1 PRO 70 HD2 0.03 0.13 -0.07 -0.04 3.68 3.73 2wa5A1 PRO 70 HD3 0.08 0.24 -0.51 -0.04 3.65 3.42 2wa5A1 THR 71 H -0.04 0.41 0.26 -0.55 8.28 8.36 2wa5A1 THR 71 HA -0.17 0.12 0.29 -0.75 4.39 3.88 2wa5A1 THR 71 HB -0.42 0.01 0.08 -0.04 4.32 3.95 2wa5A1 THR 71 HG23 -0.09 0.07 -0.02 -0.04 1.22 1.13 2wa5A1 PHE 72 H 0.03 0.00 -0.08 -0.55 8.34 7.75 2wa5A1 PHE 72 HA -0.03 0.27 0.81 -0.75 4.62 4.92 2wa5A1 PHE 72 HB2 -0.07 -0.06 0.08 -0.04 3.15 3.06 2wa5A1 PHE 72 HB3 -0.04 -0.07 0.09 -0.04 3.06 3.00 2wa5A1 PHE 72 HD2 -0.03 -0.03 0.04 -0.04 7.28 7.22 2wa5A1 PHE 72 HE2 -0.01 0.04 0.00 -0.04 7.38 7.36 2wa5A1 PHE 72 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 2wa5A1 ARG 73 H 0.16 0.22 0.17 -0.55 8.46 8.46 2wa5A1 ARG 73 HA 0.04 0.16 0.37 -0.75 4.34 4.15 2wa5A1 ARG 73 HB2 0.05 0.10 0.15 -0.04 1.90 2.16 2wa5A1 ARG 73 HB3 0.06 -0.04 0.15 -0.04 1.80 1.93 2wa5A1 ARG 73 HG2 0.03 -0.06 -0.20 -0.04 1.67 1.39 2wa5A1 ARG 73 HG3 0.03 0.06 0.02 -0.04 1.67 1.74 2wa5A1 ARG 73 HD2 0.03 0.06 0.01 -0.04 3.22 3.27 2wa5A1 ARG 73 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 2wa5A1 GLN 74 H 0.06 0.11 -0.14 -0.55 8.47 7.95 2wa5A1 GLN 74 HA 0.02 0.08 0.39 -0.75 4.36 4.09 2wa5A1 GLN 74 HB2 -0.00 0.04 0.08 -0.04 2.15 2.23 2wa5A1 GLN 74 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2wa5A1 GLN 74 HG2 -0.01 0.06 -0.02 -0.04 2.40 2.39 2wa5A1 GLN 74 HG3 0.00 0.01 -0.15 -0.04 2.39 2.21 2wa5A1 GLN 74 HE21 0.03 0.02 0.00 -0.04 6.97 6.98 2wa5A1 GLN 74 HE22 0.04 0.02 -0.01 -0.04 7.69 7.71 2wa5A1 MET 75 H -0.02 0.13 -0.28 -0.55 8.47 7.76 2wa5A1 MET 75 HA -0.35 0.07 0.52 -0.75 4.52 4.00 2wa5A1 MET 75 HB2 -0.08 0.15 0.07 -0.04 2.15 2.24 2wa5A1 MET 75 HB3 -0.29 0.00 0.03 -0.04 2.03 1.73 2wa5A1 MET 75 HG2 -0.84 0.05 0.02 -0.04 2.63 1.82 2wa5A1 MET 75 HG3 -0.14 -0.08 0.03 -0.04 2.56 2.34 2wa5A1 MET 75 HE3 0.13 0.02 0.04 -0.04 2.10 2.25 2wa5A1 GLN 76 H 0.01 0.42 -0.10 -0.55 8.47 8.26 2wa5A1 GLN 76 HA 0.04 0.17 0.54 -0.75 4.36 4.35 2wa5A1 GLN 76 HB2 0.02 0.03 0.19 -0.04 2.15 2.35 2wa5A1 GLN 76 HB3 0.02 0.18 0.20 -0.04 2.02 2.38 2wa5A1 GLN 76 HG2 0.01 -0.05 0.13 -0.04 2.40 2.45 2wa5A1 GLN 76 HG3 0.00 0.06 -0.02 -0.04 2.39 2.39 2wa5A1 GLN 76 HE21 -0.04 -0.05 -0.08 -0.04 6.97 6.76 2wa5A1 GLN 76 HE22 -0.04 0.35 -0.04 -0.04 7.69 7.92 2wa5A1 LEU 77 H 0.03 0.58 -0.07 -0.55 8.37 8.37 2wa5A1 LEU 77 HA 0.03 -0.01 0.39 -0.75 4.35 4.01 2wa5A1 LEU 77 HB2 0.03 0.12 0.16 -0.04 1.64 1.91 2wa5A1 LEU 77 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.55 2wa5A1 LEU 77 HG 0.02 0.15 0.02 -0.04 1.64 1.79 2wa5A1 LEU 77 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 2wa5A1 LEU 77 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2wa5A1 GLU 78 H 0.08 0.48 -0.17 -0.55 8.60 8.44 2wa5A1 GLU 78 HA 0.07 0.01 0.51 -0.75 4.29 4.13 2wa5A1 GLU 78 HB2 0.26 0.07 0.23 -0.04 2.09 2.61 2wa5A1 GLU 78 HB3 0.18 -0.00 0.05 -0.04 1.99 2.17 2wa5A1 GLU 78 HG2 0.09 -0.04 0.04 -0.04 2.34 2.39 2wa5A1 GLU 78 HG3 0.09 0.15 0.11 -0.04 2.34 2.65 2wa5A1 ASN 79 H 0.14 0.62 -0.05 -0.55 8.53 8.69 2wa5A1 ASN 79 HA 0.06 -0.01 0.47 -0.75 4.76 4.52 2wa5A1 ASN 79 HB2 0.06 0.21 0.22 -0.04 2.88 3.32 2wa5A1 ASN 79 HB3 -0.02 -0.11 0.06 -0.04 2.79 2.68 2wa5A1 ASN 79 HD21 0.21 0.42 0.19 -0.04 7.03 7.82 2wa5A1 ASN 79 HD22 0.09 0.27 0.19 -0.04 7.74 8.25 2wa5A1 VAL 80 H 0.02 0.63 -0.13 -0.55 8.24 8.21 2wa5A1 VAL 80 HA -0.02 0.01 0.44 -0.75 4.13 3.81 2wa5A1 VAL 80 HB 0.02 0.06 0.15 -0.04 2.12 2.30 2wa5A1 VAL 80 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2wa5A1 VAL 80 HG23 0.00 0.05 -0.04 -0.04 0.95 0.92 2wa5A1 SER 81 H 0.03 0.60 -0.17 -0.55 8.46 8.37 2wa5A1 SER 81 HA 0.02 -0.06 0.46 -0.75 4.49 4.16 2wa5A1 SER 81 HB2 0.04 0.15 0.21 -0.04 3.95 4.31 2wa5A1 SER 81 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 2wa5A1 VAL 82 H 0.00 0.57 -0.15 -0.55 8.24 8.12 2wa5A1 VAL 82 HA -0.00 0.01 0.50 -0.75 4.13 3.88 2wa5A1 VAL 82 HB -0.07 0.18 0.18 -0.04 2.12 2.36 2wa5A1 VAL 82 HG13 -0.13 -0.01 -0.13 -0.04 0.97 0.66 2wa5A1 VAL 82 HG23 0.03 0.06 0.02 -0.04 0.95 1.02 2wa5A1 ALA 83 H -0.07 0.42 -0.15 -0.55 8.40 8.06 2wa5A1 ALA 83 HA -0.09 0.04 0.40 -0.75 4.34 3.93 2wa5A1 ALA 83 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 2wa5A1 LEU 84 H 0.01 0.56 -0.10 -0.55 8.37 8.29 2wa5A1 LEU 84 HA 0.04 0.05 0.47 -0.75 4.35 4.16 2wa5A1 LEU 84 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 2wa5A1 LEU 84 HB3 0.02 -0.02 -0.00 -0.04 1.64 1.61 2wa5A1 LEU 84 HG 0.01 0.23 -0.04 -0.04 1.64 1.80 2wa5A1 LEU 84 HD13 0.02 -0.00 -0.30 -0.04 0.93 0.61 2wa5A1 LEU 84 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 2wa5A1 GLU 85 H 0.04 0.64 -0.08 -0.55 8.60 8.66 2wa5A1 GLU 85 HA 0.05 -0.01 0.52 -0.75 4.29 4.10 2wa5A1 GLU 85 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 2wa5A1 GLU 85 HB3 0.07 0.10 0.15 -0.04 1.99 2.27 2wa5A1 GLU 85 HG2 0.14 -0.01 -0.19 -0.04 2.34 2.24 2wa5A1 GLU 85 HG3 0.08 -0.03 0.03 -0.04 2.34 2.37 2wa5A1 PHE 86 H 0.15 0.51 -0.24 -0.55 8.34 8.21 2wa5A1 PHE 86 HA 0.08 0.01 0.35 -0.75 4.62 4.30 2wa5A1 PHE 86 HB2 -0.17 0.02 0.12 -0.04 3.15 3.08 2wa5A1 PHE 86 HB3 -0.06 0.20 0.17 -0.04 3.06 3.32 2wa5A1 PHE 86 HD2 -0.15 -0.05 -0.13 -0.04 7.28 6.91 2wa5A1 PHE 86 HE2 0.07 0.08 -0.17 -0.04 7.38 7.32 2wa5A1 PHE 86 HZ 0.05 0.04 -0.18 -0.04 7.32 7.19 2wa5A1 LEU 87 H 0.17 0.42 -0.16 -0.55 8.37 8.26 2wa5A1 LEU 87 HA 0.01 0.08 0.39 -0.75 4.35 4.08 2wa5A1 LEU 87 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 2wa5A1 LEU 87 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 2wa5A1 LEU 87 HG 0.18 0.12 0.05 -0.04 1.64 1.95 2wa5A1 LEU 87 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.83 2wa5A1 LEU 87 HD23 0.15 0.00 -0.04 -0.04 0.89 0.96 2wa5A1 ASP 88 H 0.01 0.52 -0.12 -0.55 8.40 8.27 2wa5A1 ASP 88 HA -0.04 0.00 0.35 -0.75 4.63 4.19 2wa5A1 ASP 88 HB2 0.01 0.08 0.21 -0.04 2.71 2.97 2wa5A1 ASP 88 HB3 -0.01 0.00 0.01 -0.04 2.70 2.66 2wa5A1 ARG 89 H -0.03 0.70 -0.15 -0.55 8.46 8.43 2wa5A1 ARG 89 HA -0.05 0.05 0.55 -0.75 4.34 4.14 2wa5A1 ARG 89 HB2 0.01 0.10 0.10 -0.04 1.90 2.07 2wa5A1 ARG 89 HB3 -0.06 -0.02 0.08 -0.04 1.80 1.75 2wa5A1 ARG 89 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 2wa5A1 ARG 89 HG3 0.03 0.01 0.02 -0.04 1.67 1.68 2wa5A1 ARG 89 HD2 0.16 -0.01 -0.05 -0.04 3.22 3.28 2wa5A1 ARG 89 HD3 -0.04 0.00 -0.00 -0.04 3.22 3.14 2wa5A1 GLU 90 H -0.17 0.35 -0.31 -0.55 8.60 7.93 2wa5A1 GLU 90 HA -0.14 0.11 0.70 -0.75 4.29 4.21 2wa5A1 GLU 90 HB2 -0.20 0.03 0.13 -0.04 2.09 2.02 2wa5A1 GLU 90 HB3 -0.15 -0.02 0.13 -0.04 1.99 1.91 2wa5A1 GLU 90 HG2 -0.50 -0.01 -0.04 -0.04 2.34 1.74 2wa5A1 GLU 90 HG3 -0.58 -0.06 -0.05 -0.04 2.34 1.60 2wa5A1 SER 91 H -0.09 0.30 -0.59 -0.55 8.46 7.52 2wa5A1 SER 91 HA -0.08 0.02 0.25 -0.75 4.49 3.93 2wa5A1 SER 91 HB2 -0.07 0.19 0.05 -0.04 3.95 4.07 2wa5A1 SER 91 HB3 -0.06 -0.10 0.18 -0.04 3.93 3.91 2wa5A1 ILE 92 H -0.15 0.51 -0.25 -0.55 8.25 7.80 2wa5A1 ILE 92 HA -0.29 0.12 0.74 -0.75 4.18 3.99 2wa5A1 ILE 92 HB -0.20 -0.04 0.06 -0.04 1.89 1.68 2wa5A1 ILE 92 HG12 -1.54 -0.01 -0.05 -0.04 1.49 -0.14 2wa5A1 ILE 92 HG13 -0.53 0.18 -0.27 -0.04 1.21 0.56 2wa5A1 ILE 92 HG23 -0.26 -0.02 -0.21 -0.04 0.93 0.40 2wa5A1 ILE 92 HD13 -0.31 -0.01 -0.04 -0.04 0.88 0.48 2wa5A1 LYS 93 H -0.11 0.19 0.05 -0.55 8.42 8.00 2wa5A1 LYS 93 HA -0.05 0.02 0.22 -0.75 4.32 3.75 2wa5A1 LYS 93 HB2 -0.05 0.07 0.10 -0.04 1.87 1.95 2wa5A1 LYS 93 HB3 -0.03 -0.05 0.00 -0.04 1.79 1.67 2wa5A1 LYS 93 HG2 -0.02 0.02 0.01 -0.04 1.46 1.42 2wa5A1 LYS 93 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 2wa5A1 LYS 93 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 2wa5A1 LYS 93 HD3 -0.00 -0.04 -0.15 -0.04 1.68 1.44 2wa5A1 LYS 93 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2wa5A1 LYS 93 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2wa5A1 LEU 94 H -0.02 0.19 0.23 -0.55 8.37 8.22 2wa5A1 LEU 94 HA -0.00 0.16 0.80 -0.75 4.35 4.55 2wa5A1 LEU 94 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 2wa5A1 LEU 94 HB3 0.01 -0.10 -0.02 -0.04 1.64 1.49 2wa5A1 LEU 94 HG -0.02 0.14 -0.21 -0.04 1.64 1.51 2wa5A1 LEU 94 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 2wa5A1 LEU 94 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 2wa5A1 VAL 95 H 0.03 0.25 0.10 -0.55 8.24 8.07 2wa5A1 VAL 95 HA 0.02 0.20 0.92 -0.75 4.13 4.51 2wa5A1 VAL 95 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 2wa5A1 VAL 95 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2wa5A1 VAL 95 HG23 0.02 0.04 -0.25 -0.04 0.95 0.72 2wa5A1 SER 96 H 0.02 0.22 0.06 -0.55 8.46 8.22 2wa5A1 SER 96 HA 0.02 0.03 0.27 -0.75 4.49 4.06 2wa5A1 SER 96 HB2 0.04 0.16 0.06 -0.04 3.95 4.17 2wa5A1 SER 96 HB3 0.03 -0.04 0.11 -0.04 3.93 3.99 2wa5A1 ILE 97 H 0.03 0.07 -0.73 -0.55 8.25 7.08 2wa5A1 ILE 97 HA 0.03 0.06 0.66 -0.75 4.18 4.18 2wa5A1 ILE 97 HB 0.03 -0.01 0.01 -0.04 1.89 1.87 2wa5A1 ILE 97 HG12 0.05 -0.00 -0.05 -0.04 1.49 1.45 2wa5A1 ILE 97 HG13 0.05 0.18 -0.11 -0.04 1.21 1.29 2wa5A1 ILE 97 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.79 2wa5A1 ILE 97 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 2wa5A1 ASP 98 H 0.03 0.15 0.17 -0.55 8.40 8.19 2wa5A1 ASP 98 HA 0.02 0.27 0.58 -0.75 4.63 4.75 2wa5A1 ASP 98 HB2 0.02 -0.07 0.15 -0.04 2.71 2.77 2wa5A1 ASP 98 HB3 0.02 0.13 -0.06 -0.04 2.70 2.76 2wa5A1 SER 99 H 0.02 0.22 0.11 -0.55 8.46 8.26 2wa5A1 SER 99 HA 0.02 0.12 0.22 -0.75 4.49 4.10 2wa5A1 SER 99 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 2wa5A1 SER 99 HB3 0.02 0.09 0.10 -0.04 3.93 4.10 2wa5A1 LYS 100 H 0.02 0.12 -0.05 -0.55 8.42 7.96 2wa5A1 LYS 100 HA 0.02 0.09 0.39 -0.75 4.32 4.06 2wa5A1 LYS 100 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 2wa5A1 LYS 100 HB3 0.02 0.02 0.09 -0.04 1.79 1.87 2wa5A1 LYS 100 HG2 0.02 -0.10 -0.01 -0.04 1.46 1.33 2wa5A1 LYS 100 HG3 0.02 0.06 -0.23 -0.04 1.46 1.26 2wa5A1 LYS 100 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2wa5A1 LYS 100 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 2wa5A1 LYS 100 HE2 0.02 0.02 -0.05 -0.04 2.99 2.93 2wa5A1 LYS 100 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2wa5A1 ALA 101 H 0.02 0.09 -0.37 -0.55 8.40 7.59 2wa5A1 ALA 101 HA 0.02 0.05 0.44 -0.75 4.34 4.10 2wa5A1 ALA 101 HB3 0.03 0.06 0.10 -0.04 1.41 1.55 2wa5A1 ILE 102 H 0.02 0.34 -0.22 -0.55 8.25 7.84 2wa5A1 ILE 102 HA 0.03 0.05 0.45 -0.75 4.18 3.95 2wa5A1 ILE 102 HB 0.02 0.10 0.10 -0.04 1.89 2.07 2wa5A1 ILE 102 HG12 0.03 0.11 -0.03 -0.04 1.49 1.55 2wa5A1 ILE 102 HG13 0.02 0.02 -0.07 -0.04 1.21 1.14 2wa5A1 ILE 102 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 2wa5A1 ILE 102 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.67 2wa5A1 VAL 103 H 0.02 0.51 0.10 -0.55 8.24 8.32 2wa5A1 VAL 103 HA 0.01 0.22 0.51 -0.75 4.13 4.13 2wa5A1 VAL 103 HB 0.02 -0.09 0.12 -0.04 2.12 2.12 2wa5A1 VAL 103 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.90 2wa5A1 VAL 103 HG23 0.02 0.05 -0.11 -0.04 0.95 0.87 2wa5A1 ASP 104 H 0.02 0.54 -0.30 -0.55 8.40 8.11 2wa5A1 ASP 104 HA 0.01 0.14 0.56 -0.75 4.63 4.59 2wa5A1 ASP 104 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 2wa5A1 ASP 104 HB3 0.01 -0.04 0.14 -0.04 2.70 2.77 2wa5A1 GLY 105 H 0.02 0.40 -0.44 -0.55 8.43 7.86 2wa5A1 GLY 105 HA2 0.02 0.18 0.37 -0.51 4.01 4.07 2wa5A1 GLY 105 HA3 0.01 0.01 0.41 -0.51 4.01 3.93 2wa5A1 ASN 106 H 0.02 0.60 -0.02 -0.55 8.53 8.58 2wa5A1 ASN 106 HA 0.02 0.08 0.67 -0.75 4.76 4.78 2wa5A1 ASN 106 HB2 0.02 0.08 0.12 -0.04 2.88 3.06 2wa5A1 ASN 106 HB3 0.03 0.00 0.23 -0.04 2.79 3.01 2wa5A1 ASN 106 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2wa5A1 ASN 106 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 2wa5A1 LEU 107 H 0.01 0.30 0.23 -0.55 8.37 8.36 2wa5A1 LEU 107 HA 0.04 0.06 0.10 -0.75 4.35 3.79 2wa5A1 LEU 107 HB2 0.00 0.14 0.12 -0.04 1.64 1.87 2wa5A1 LEU 107 HB3 -0.01 -0.00 0.14 -0.04 1.64 1.73 2wa5A1 LEU 107 HG -0.01 -0.01 -0.13 -0.04 1.64 1.44 2wa5A1 LEU 107 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 2wa5A1 LEU 107 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 2wa5A1 LYS 108 H 0.02 0.13 -0.06 -0.55 8.42 7.96 2wa5A1 LYS 108 HA 0.07 0.08 0.45 -0.75 4.32 4.16 2wa5A1 LYS 108 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 2wa5A1 LYS 108 HB3 0.05 -0.01 0.05 -0.04 1.79 1.83 2wa5A1 LYS 108 HG2 0.09 0.01 -0.15 -0.04 1.46 1.37 2wa5A1 LYS 108 HG3 0.11 -0.01 0.05 -0.04 1.46 1.57 2wa5A1 LYS 108 HD2 0.09 0.02 -0.00 -0.04 1.69 1.76 2wa5A1 LYS 108 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 2wa5A1 LYS 108 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 2wa5A1 LYS 108 HE3 0.06 0.01 -0.05 -0.04 2.99 2.97 2wa5A1 LEU 109 H 0.05 0.14 -0.25 -0.55 8.37 7.76 2wa5A1 LEU 109 HA 0.08 0.09 0.42 -0.75 4.35 4.19 2wa5A1 LEU 109 HB2 0.05 0.10 0.03 -0.04 1.64 1.77 2wa5A1 LEU 109 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.63 2wa5A1 LEU 109 HG 0.04 -0.08 0.00 -0.04 1.64 1.56 2wa5A1 LEU 109 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 2wa5A1 LEU 109 HD23 0.05 0.02 -0.09 -0.04 0.89 0.83 2wa5A1 ILE 110 H 0.07 0.53 -0.14 -0.55 8.25 8.16 2wa5A1 ILE 110 HA 0.08 0.03 0.50 -0.75 4.18 4.04 2wa5A1 ILE 110 HB 0.07 0.01 0.01 -0.04 1.89 1.95 2wa5A1 ILE 110 HG12 0.05 -0.06 -0.04 -0.04 1.49 1.40 2wa5A1 ILE 110 HG13 0.05 0.09 -0.08 -0.04 1.21 1.22 2wa5A1 ILE 110 HG23 0.09 0.03 -0.19 -0.04 0.93 0.82 2wa5A1 ILE 110 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 2wa5A1 LEU 111 H 0.13 0.72 -0.06 -0.55 8.37 8.61 2wa5A1 LEU 111 HA 0.38 0.01 0.43 -0.75 4.35 4.42 2wa5A1 LEU 111 HB2 0.17 0.13 0.15 -0.04 1.64 2.06 2wa5A1 LEU 111 HB3 0.27 -0.06 0.00 -0.04 1.64 1.82 2wa5A1 LEU 111 HG 0.09 0.13 0.04 -0.04 1.64 1.86 2wa5A1 LEU 111 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2wa5A1 LEU 111 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.86 2wa5A1 GLY 112 H 0.17 0.42 -0.28 -0.55 8.43 8.19 2wa5A1 GLY 112 HA2 0.26 -0.02 0.36 -0.51 4.01 4.11 2wa5A1 GLY 112 HA3 0.16 0.07 0.31 -0.51 4.01 4.03 2wa5A1 LEU 113 H 0.11 0.55 -0.13 -0.55 8.37 8.36 2wa5A1 LEU 113 HA 0.04 0.02 0.49 -0.75 4.35 4.15 2wa5A1 LEU 113 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 2wa5A1 LEU 113 HB3 0.07 0.11 0.17 -0.04 1.64 1.95 2wa5A1 LEU 113 HG 0.04 0.02 -0.29 -0.04 1.64 1.36 2wa5A1 LEU 113 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.88 2wa5A1 LEU 113 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 2wa5A1 VAL 114 H 0.10 0.57 -0.11 -0.55 8.24 8.24 2wa5A1 VAL 114 HA -0.05 0.04 0.44 -0.75 4.13 3.81 2wa5A1 VAL 114 HB 0.08 0.03 0.12 -0.04 2.12 2.31 2wa5A1 VAL 114 HG13 -0.16 -0.00 -0.06 -0.04 0.97 0.71 2wa5A1 VAL 114 HG23 0.13 0.04 -0.02 -0.04 0.95 1.06 2wa5A1 TRP 115 H 0.08 0.70 -0.09 -0.55 7.97 8.12 2wa5A1 TRP 115 HA -0.77 -0.01 0.43 -0.75 4.62 3.52 2wa5A1 TRP 115 HB2 0.09 -0.04 0.08 -0.04 3.23 3.32 2wa5A1 TRP 115 HB3 -0.02 0.15 0.14 -0.04 3.23 3.46 2wa5A1 TRP 115 HD1 -0.08 0.05 -0.08 -0.04 7.22 7.07 2wa5A1 TRP 115 HE1 -0.33 0.00 -0.05 -0.04 10.20 9.79 2wa5A1 TRP 115 HE3 -0.50 0.03 -0.00 -0.04 7.59 7.08 2wa5A1 TRP 115 HZ2 -0.39 -0.00 -0.05 -0.04 7.44 6.96 2wa5A1 TRP 115 HZ3 -0.20 0.14 -0.04 -0.04 7.13 6.99 2wa5A1 TRP 115 HH2 -0.25 0.04 -0.08 -0.04 7.19 6.86 2wa5A1 THR 116 H -0.04 0.50 -0.17 -0.55 8.28 8.03 2wa5A1 THR 116 HA -0.36 -0.03 0.41 -0.75 4.39 3.66 2wa5A1 THR 116 HB -0.07 0.16 0.16 -0.04 4.32 4.53 2wa5A1 THR 116 HG23 -0.11 -0.00 -0.12 -0.04 1.22 0.94 2wa5A1 LEU 117 H -0.20 0.40 -0.28 -0.55 8.37 7.75 2wa5A1 LEU 117 HA 0.06 0.04 0.42 -0.75 4.35 4.12 2wa5A1 LEU 117 HB2 -0.11 0.13 0.16 -0.04 1.64 1.77 2wa5A1 LEU 117 HB3 0.26 -0.00 -0.01 -0.04 1.64 1.85 2wa5A1 LEU 117 HG 0.01 0.19 0.04 -0.04 1.64 1.84 2wa5A1 LEU 117 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 2wa5A1 LEU 117 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 2wa5A1 ILE 118 H -0.77 0.53 -0.00 -0.55 8.25 7.47 2wa5A1 ILE 118 HA -0.82 0.06 0.44 -0.75 4.18 3.10 2wa5A1 ILE 118 HB -1.05 0.02 0.17 -0.04 1.89 0.98 2wa5A1 ILE 118 HG12 -3.14 0.04 -0.01 -0.04 1.49 -1.67 2wa5A1 ILE 118 HG13 -2.05 0.07 0.03 -0.04 1.21 -0.77 2wa5A1 ILE 118 HG23 -0.59 -0.00 -0.19 -0.04 0.93 0.11 2wa5A1 ILE 118 HD13 -1.00 -0.04 -0.10 -0.04 0.88 -0.30 2wa5A1 LEU 119 H -1.16 0.80 -0.03 -0.55 8.37 7.43 2wa5A1 LEU 119 HA -0.74 -0.01 0.31 -0.75 4.35 3.16 2wa5A1 LEU 119 HB2 -1.88 -0.07 0.07 -0.04 1.64 -0.29 2wa5A1 LEU 119 HB3 -0.87 0.12 0.13 -0.04 1.64 0.99 2wa5A1 LEU 119 HG -0.32 0.06 -0.16 -0.04 1.64 1.18 2wa5A1 LEU 119 HD13 -0.20 -0.04 0.00 -0.04 0.93 0.66 2wa5A1 LEU 119 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.65 2wa5A1 HIS 120 H -0.31 0.54 -0.16 -0.55 8.41 7.93 2wa5A1 HIS 120 HA -0.30 0.01 0.58 -0.75 4.63 4.16 2wa5A1 HIS 120 HB2 -0.33 -0.02 0.14 -0.04 3.26 3.02 2wa5A1 HIS 120 HB3 -0.42 0.04 0.20 -0.04 3.20 2.97 2wa5A1 HIS 120 HD2 -0.25 -0.06 0.04 -0.04 6.97 6.66 2wa5A1 HIS 120 HE1 -0.40 0.04 -0.06 -0.04 7.75 7.29 2wa5A1 TYR 121 H 0.01 0.75 0.09 -0.55 8.29 8.60 2wa5A1 TYR 121 HA -0.15 0.09 0.45 -0.75 4.56 4.20 2wa5A1 TYR 121 HB2 0.13 0.07 0.12 -0.04 3.06 3.34 2wa5A1 TYR 121 HB3 0.06 0.04 0.03 -0.04 2.98 3.07 2wa5A1 TYR 121 HD2 0.08 0.06 0.05 -0.04 7.15 7.30 2wa5A1 TYR 121 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 2wa5A1 SER 122 H -0.00 0.45 0.02 -0.55 8.46 8.38 2wa5A1 SER 122 HA 0.18 0.22 0.81 -0.75 4.49 4.94 2wa5A1 SER 122 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 2wa5A1 SER 122 HB3 0.23 0.03 -0.02 -0.04 3.93 4.12 2wa5A1 ILE 123 H -0.14 0.11 -0.13 -0.55 8.25 7.54 2wa5A1 ILE 123 HA 0.24 0.25 0.90 -0.75 4.18 4.82 2wa5A1 ILE 123 HB -0.21 0.08 0.17 -0.04 1.89 1.89 2wa5A1 ILE 123 HG12 0.01 0.09 -0.18 -0.04 1.49 1.37 2wa5A1 ILE 123 HG13 -0.15 0.03 -0.33 -0.04 1.21 0.72 2wa5A1 ILE 123 HG23 0.07 -0.05 -0.17 -0.04 0.93 0.73 2wa5A1 ILE 123 HD13 -0.21 -0.07 -0.21 -0.04 0.88 0.35 2wa5A1 SER 124 H -0.25 0.49 0.24 -0.55 8.46 8.39 2wa5A1 SER 124 HA -0.28 0.04 0.55 -0.75 4.49 4.05 2wa5A1 SER 124 HB2 -0.21 -0.13 0.17 -0.04 3.95 3.73 2wa5A1 SER 124 HB3 -0.35 0.11 0.30 -0.04 3.93 3.96 2wa5A1 MET 125 H -0.34 0.21 -0.06 -0.55 8.47 7.74 2wa5A1 MET 125 HA -0.31 0.00 0.49 -0.75 4.52 3.94 2wa5A1 MET 125 HB2 -0.29 0.00 0.19 -0.04 2.15 2.02 2wa5A1 MET 125 HB3 -0.20 0.00 -0.01 -0.04 2.03 1.79 2wa5A1 MET 125 HG2 -0.93 0.01 0.01 -0.04 2.63 1.68 2wa5A1 MET 125 HG3 -0.78 -0.07 -0.04 -0.04 2.56 1.64 2wa5A1 MET 125 HE3 -0.21 -0.02 -0.03 -0.04 2.10 1.80 2wa5A1 PRO 126 HA -0.09 -0.04 0.12 -0.51 4.44 3.93 2wa5A1 PRO 126 HB2 0.06 0.06 -0.20 -0.04 2.28 2.16 2wa5A1 PRO 126 HB3 0.12 -0.01 0.04 -0.04 2.02 2.13 2wa5A1 PRO 126 HG2 0.20 0.24 -0.12 -0.04 2.03 2.31 2wa5A1 PRO 126 HG3 0.07 0.14 0.11 -0.04 2.03 2.31 2wa5A1 PRO 126 HD2 -0.26 0.13 -0.68 -0.04 3.68 2.84 2wa5A1 PRO 126 HD3 -0.13 0.07 -0.22 -0.04 3.65 3.33 2wa5A1 VAL 127 H -0.01 0.08 0.13 -0.55 8.24 7.89 2wa5A1 VAL 127 HA -0.12 0.16 0.84 -0.75 4.13 4.25 2wa5A1 VAL 127 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 2wa5A1 VAL 127 HG13 -0.03 0.00 0.01 -0.04 0.97 0.91 2wa5A1 VAL 127 HG23 0.05 -0.01 0.12 -0.04 0.95 1.07 2wa5A1 TRP 128 H 0.04 0.23 0.13 -0.55 7.97 7.82 2wa5A1 TRP 128 HA 0.01 0.23 1.01 -0.75 4.62 5.12 2wa5A1 TRP 128 HB2 0.07 -0.08 0.16 -0.04 3.23 3.33 2wa5A1 TRP 128 HB3 0.04 0.03 0.06 -0.04 3.23 3.31 2wa5A1 TRP 128 HD1 -0.11 0.14 -0.50 -0.04 7.22 6.71 2wa5A1 TRP 128 HE1 -0.15 0.04 -0.19 -0.04 10.20 9.85 2wa5A1 TRP 128 HE3 0.05 -0.07 -0.03 -0.04 7.59 7.50 2wa5A1 TRP 128 HZ2 -0.15 0.16 0.11 -0.04 7.44 7.51 2wa5A1 TRP 128 HZ3 0.05 -0.10 -0.43 -0.04 7.13 6.61 2wa5A1 TRP 128 HH2 -0.07 -0.16 0.01 -0.04 7.19 6.93 2wa5A1 GLU 129 H 0.25 0.14 0.09 -0.55 8.60 8.53 2wa5A1 GLU 129 HA 0.17 0.10 0.60 -0.75 4.29 4.41 2wa5A1 GLU 129 HB2 0.15 0.06 0.02 -0.04 2.09 2.27 2wa5A1 GLU 129 HB3 0.11 -0.08 0.15 -0.04 1.99 2.13 2wa5A1 GLU 129 HG2 0.13 0.04 0.01 -0.04 2.34 2.48 2wa5A1 GLU 129 HG3 0.09 0.02 0.03 -0.04 2.34 2.44 2wa5A1 ASP 130 H 0.11 0.09 0.12 -0.55 8.40 8.17 2wa5A1 ASP 130 HA 0.06 -0.03 0.31 -0.75 4.63 4.21 2wa5A1 ASP 130 HB2 0.11 0.19 -0.22 -0.04 2.71 2.75 2wa5A1 ASP 130 HB3 -0.01 0.09 0.13 -0.04 2.70 2.87 2wa5A1 GLU 131 H 0.18 0.07 -0.68 -0.55 8.60 7.62 2wa5A1 GLU 131 HA 0.04 0.08 0.37 -0.75 4.29 4.03 2wa5A1 GLU 131 HB2 -0.14 0.20 -0.43 -0.04 2.09 1.68 2wa5A1 GLU 131 HB3 0.32 0.02 -0.09 -0.04 1.99 2.20 2wa5A1 GLU 131 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 2wa5A1 GLU 131 HG3 -0.19 0.07 0.01 -0.04 2.34 2.19 2wa5A1 LYS 138 HA 0.00 -0.06 0.18 -0.75 4.32 3.69 2wa5A1 LYS 138 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2wa5A1 LYS 138 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 2wa5A1 LYS 138 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.45 2wa5A1 LYS 138 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 2wa5A1 LYS 138 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.69 2wa5A1 LYS 138 HD3 -0.01 0.04 0.03 -0.04 1.68 1.69 2wa5A1 LYS 138 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 2wa5A1 LYS 138 HE3 0.01 0.02 0.56 -0.04 2.99 3.53 2wa5A1 GLN 139 H -0.00 0.29 0.05 -0.55 8.47 8.26 2wa5A1 GLN 139 HA 0.03 -0.04 0.63 -0.75 4.36 4.22 2wa5A1 GLN 139 HB2 0.02 0.13 -0.41 -0.04 2.15 1.85 2wa5A1 GLN 139 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 2wa5A1 GLN 139 HG2 0.06 -0.00 -0.14 -0.04 2.40 2.27 2wa5A1 GLN 139 HG3 0.05 -0.02 -0.01 -0.04 2.39 2.37 2wa5A1 GLN 139 HE21 0.10 0.04 -0.08 -0.04 6.97 6.98 2wa5A1 GLN 139 HE22 0.07 -0.04 -0.13 -0.04 7.69 7.56 2wa5A1 THR 140 H 0.04 0.06 0.14 -0.55 8.28 7.97 2wa5A1 THR 140 HA 0.01 0.22 0.52 -0.75 4.39 4.38 2wa5A1 THR 140 HB 0.05 0.02 0.17 -0.04 4.32 4.53 2wa5A1 THR 140 HG23 0.04 0.03 0.06 -0.04 1.22 1.31 2wa5A1 PRO 141 HA -0.03 0.26 0.50 -0.51 4.44 4.65 2wa5A1 PRO 141 HB2 -0.04 -0.09 0.01 -0.04 2.28 2.12 2wa5A1 PRO 141 HB3 -0.11 0.16 -0.04 -0.04 2.02 1.99 2wa5A1 PRO 141 HG2 -0.09 0.01 0.08 -0.04 2.03 1.99 2wa5A1 PRO 141 HG3 -0.11 0.17 0.12 -0.04 2.03 2.17 2wa5A1 PRO 141 HD2 0.00 -0.01 0.24 -0.04 3.68 3.88 2wa5A1 PRO 141 HD3 -0.03 0.24 0.23 -0.04 3.65 4.05 2wa5A1 LYS 142 H 0.10 0.09 -0.17 -0.55 8.42 7.89 2wa5A1 LYS 142 HA 0.21 0.11 0.40 -0.75 4.32 4.29 2wa5A1 LYS 142 HB2 0.20 0.01 0.05 -0.04 1.87 2.09 2wa5A1 LYS 142 HB3 0.18 -0.02 0.01 -0.04 1.79 1.91 2wa5A1 LYS 142 HG2 0.35 0.05 -0.18 -0.04 1.46 1.63 2wa5A1 LYS 142 HG3 0.47 0.01 -0.02 -0.04 1.46 1.88 2wa5A1 LYS 142 HD2 0.27 -0.02 -0.04 -0.04 1.69 1.85 2wa5A1 LYS 142 HD3 0.20 0.02 -0.03 -0.04 1.68 1.83 2wa5A1 LYS 142 HE2 0.23 0.08 -0.04 -0.04 2.99 3.22 2wa5A1 LYS 142 HE3 0.48 -0.06 -0.05 -0.04 2.99 3.32 2wa5A1 GLN 143 H 0.13 0.05 -0.26 -0.55 8.47 7.84 2wa5A1 GLN 143 HA 0.16 0.05 0.47 -0.75 4.36 4.29 2wa5A1 GLN 143 HB2 0.09 0.09 0.10 -0.04 2.15 2.39 2wa5A1 GLN 143 HB3 0.09 0.08 0.00 -0.04 2.02 2.15 2wa5A1 GLN 143 HG2 0.08 0.06 0.04 -0.04 2.40 2.53 2wa5A1 GLN 143 HG3 0.10 -0.11 0.02 -0.04 2.39 2.36 2wa5A1 GLN 143 HE21 0.04 0.04 0.02 -0.04 6.97 7.03 2wa5A1 GLN 143 HE22 0.05 0.00 0.02 -0.04 7.69 7.72 2wa5A1 ARG 144 H 0.14 0.44 -0.28 -0.55 8.46 8.21 2wa5A1 ARG 144 HA 0.20 0.03 0.40 -0.75 4.34 4.21 2wa5A1 ARG 144 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 2wa5A1 ARG 144 HB3 0.11 0.16 0.14 -0.04 1.80 2.16 2wa5A1 ARG 144 HG2 0.17 0.03 -0.14 -0.04 1.67 1.69 2wa5A1 ARG 144 HG3 0.14 -0.09 0.05 -0.04 1.67 1.73 2wa5A1 ARG 144 HD2 -0.20 -0.04 0.00 -0.04 3.22 2.94 2wa5A1 ARG 144 HD3 -0.18 -0.04 0.01 -0.04 3.22 2.97 2wa5A1 LEU 145 H 0.34 0.44 -0.15 -0.55 8.37 8.45 2wa5A1 LEU 145 HA 0.44 0.12 0.42 -0.75 4.35 4.58 2wa5A1 LEU 145 HB2 0.35 0.12 0.08 -0.04 1.64 2.14 2wa5A1 LEU 145 HB3 0.35 -0.04 0.06 -0.04 1.64 1.96 2wa5A1 LEU 145 HG 0.28 -0.07 -0.23 -0.04 1.64 1.58 2wa5A1 LEU 145 HD13 -0.22 0.05 -0.07 -0.04 0.93 0.64 2wa5A1 LEU 145 HD23 -0.23 -0.03 -0.09 -0.04 0.89 0.49 2wa5A1 LEU 146 H 0.40 0.49 -0.17 -0.55 8.37 8.55 2wa5A1 LEU 146 HA 0.23 -0.02 0.36 -0.75 4.35 4.16 2wa5A1 LEU 146 HB2 0.18 0.06 0.14 -0.04 1.64 1.98 2wa5A1 LEU 146 HB3 0.07 0.05 -0.07 -0.04 1.64 1.64 2wa5A1 LEU 146 HG 0.16 0.02 -0.08 -0.04 1.64 1.69 2wa5A1 LEU 146 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 2wa5A1 LEU 146 HD23 -0.39 -0.01 -0.38 -0.04 0.89 0.07 2wa5A1 GLY 147 H 0.23 0.56 -0.26 -0.55 8.43 8.41 2wa5A1 GLY 147 HA2 0.09 -0.02 0.37 -0.51 4.01 3.94 2wa5A1 GLY 147 HA3 0.16 0.09 0.28 -0.51 4.01 4.03 2wa5A1 TRP 148 H 0.44 0.52 -0.11 -0.55 7.97 8.27 2wa5A1 TRP 148 HA 0.06 0.03 0.44 -0.75 4.62 4.40 2wa5A1 TRP 148 HB2 0.22 0.05 0.11 -0.04 3.23 3.57 2wa5A1 TRP 148 HB3 -0.08 0.05 0.12 -0.04 3.23 3.28 2wa5A1 TRP 148 HD1 0.19 -0.06 -0.04 -0.04 7.22 7.26 2wa5A1 TRP 148 HE1 -0.02 0.07 -0.05 -0.04 10.20 10.16 2wa5A1 TRP 148 HE3 -0.14 0.01 -0.41 -0.04 7.59 7.01 2wa5A1 TRP 148 HZ2 -0.07 -0.14 -0.28 -0.04 7.44 6.90 2wa5A1 TRP 148 HZ3 -0.15 -0.05 -0.16 -0.04 7.13 6.73 2wa5A1 TRP 148 HH2 0.00 0.03 -0.34 -0.04 7.19 6.84 2wa5A1 ILE 149 H 0.39 0.55 -0.17 -0.55 8.25 8.47 2wa5A1 ILE 149 HA 0.17 0.05 0.35 -0.75 4.18 3.99 2wa5A1 ILE 149 HB 0.28 0.07 0.10 -0.04 1.89 2.30 2wa5A1 ILE 149 HG12 0.32 -0.03 -0.04 -0.04 1.49 1.70 2wa5A1 ILE 149 HG13 0.46 0.10 -0.00 -0.04 1.21 1.72 2wa5A1 ILE 149 HG23 0.34 -0.03 -0.16 -0.04 0.93 1.04 2wa5A1 ILE 149 HD13 0.38 -0.04 -0.16 -0.04 0.88 1.02 2wa5A1 GLN 150 H 0.06 0.59 -0.18 -0.55 8.47 8.39 2wa5A1 GLN 150 HA -0.08 0.01 0.31 -0.75 4.36 3.84 2wa5A1 GLN 150 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 2wa5A1 GLN 150 HB3 -0.01 0.07 0.13 -0.04 2.02 2.16 2wa5A1 GLN 150 HG2 -0.03 -0.08 0.00 -0.04 2.40 2.25 2wa5A1 GLN 150 HG3 -0.07 0.02 -0.15 -0.04 2.39 2.15 2wa5A1 GLN 150 HE21 -0.11 0.54 0.25 -0.04 6.97 7.61 2wa5A1 GLN 150 HE22 -0.13 -0.04 0.08 -0.04 7.69 7.57 2wa5A1 ASN 151 H -0.13 0.48 -0.25 -0.55 8.53 8.08 2wa5A1 ASN 151 HA -0.17 -0.04 0.44 -0.75 4.76 4.23 2wa5A1 ASN 151 HB2 -0.14 -0.05 0.12 -0.04 2.88 2.77 2wa5A1 ASN 151 HB3 -0.35 0.17 0.11 -0.04 2.79 2.68 2wa5A1 ASN 151 HD21 -0.18 0.02 0.02 -0.04 7.03 6.85 2wa5A1 ASN 151 HD22 -0.40 0.08 -0.09 -0.04 7.74 7.29 2wa5A1 LYS 152 H -0.41 0.33 -0.31 -0.55 8.42 7.48 2wa5A1 LYS 152 HA -0.35 0.09 0.55 -0.75 4.32 3.86 2wa5A1 LYS 152 HB2 -0.42 0.06 0.13 -0.04 1.87 1.60 2wa5A1 LYS 152 HB3 -0.29 -0.10 -0.06 -0.04 1.79 1.31 2wa5A1 LYS 152 HG2 -1.36 0.09 -0.05 -0.04 1.46 0.10 2wa5A1 LYS 152 HG3 -0.90 -0.10 -0.11 -0.04 1.46 0.31 2wa5A1 LYS 152 HD2 -0.23 -0.08 -0.10 -0.04 1.69 1.24 2wa5A1 LYS 152 HD3 -0.37 0.02 -0.02 -0.04 1.68 1.26 2wa5A1 LYS 152 HE2 -0.39 -0.01 -0.12 -0.04 2.99 2.44 2wa5A1 LYS 152 HE3 -0.02 -0.07 -0.16 -0.04 2.99 2.70 2wa5A1 ILE 153 H -0.22 0.42 -0.28 -0.55 8.25 7.62 2wa5A1 ILE 153 HA -0.25 0.15 0.83 -0.75 4.18 4.15 2wa5A1 ILE 153 HB -0.28 -0.18 0.04 -0.04 1.89 1.44 2wa5A1 ILE 153 HG12 -0.14 0.34 0.02 -0.04 1.49 1.66 2wa5A1 ILE 153 HG13 -0.18 -0.03 0.07 -0.04 1.21 1.03 2wa5A1 ILE 153 HG23 -0.31 -0.01 -0.39 -0.04 0.93 0.18 2wa5A1 ILE 153 HD13 -0.18 -0.06 -0.08 -0.04 0.88 0.53 2wa5A1 PRO 154 HA -0.22 0.23 0.32 -0.51 4.44 4.26 2wa5A1 PRO 154 HB2 -0.40 -0.08 0.02 -0.04 2.28 1.77 2wa5A1 PRO 154 HB3 -0.29 0.11 0.08 -0.04 2.02 1.89 2wa5A1 PRO 154 HG2 -1.79 -0.08 -0.03 -0.04 2.03 0.09 2wa5A1 PRO 154 HG3 -0.53 0.06 0.02 -0.04 2.03 1.54 2wa5A1 PRO 154 HD2 -0.45 0.02 0.09 -0.04 3.68 3.30 2wa5A1 PRO 154 HD3 -0.33 0.39 -0.34 -0.04 3.65 3.33 2wa5A1 TYR 155 H -0.28 0.08 -0.41 -0.55 8.29 7.12 2wa5A1 TYR 155 HA -0.00 0.17 0.71 -0.75 4.56 4.68 2wa5A1 TYR 155 HB2 0.13 -0.01 -0.03 -0.04 3.06 3.10 2wa5A1 TYR 155 HB3 0.05 -0.04 0.11 -0.04 2.98 3.06 2wa5A1 TYR 155 HD2 0.07 0.02 -0.08 -0.04 7.15 7.12 2wa5A1 TYR 155 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 2wa5A1 LEU 156 H -0.06 0.44 -0.19 -0.55 8.37 8.02 2wa5A1 LEU 156 HA 0.00 0.17 0.82 -0.75 4.35 4.59 2wa5A1 LEU 156 HB2 -0.17 0.08 0.01 -0.04 1.64 1.52 2wa5A1 LEU 156 HB3 -0.15 -0.02 -0.11 -0.04 1.64 1.32 2wa5A1 LEU 156 HG 0.07 -0.04 -0.28 -0.04 1.64 1.35 2wa5A1 LEU 156 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 2wa5A1 LEU 156 HD23 0.09 0.03 -0.01 -0.04 0.89 0.96 2wa5A1 PRO 157 HA -0.06 0.15 0.64 -0.51 4.44 4.65 2wa5A1 PRO 157 HB2 -0.05 -0.05 0.00 -0.04 2.28 2.13 2wa5A1 PRO 157 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 2wa5A1 PRO 157 HG2 -0.06 -0.06 0.13 -0.04 2.03 2.01 2wa5A1 PRO 157 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2wa5A1 PRO 157 HD2 -0.05 0.04 0.18 -0.04 3.68 3.82 2wa5A1 PRO 157 HD3 -0.01 0.20 0.07 -0.04 3.65 3.87 2wa5A1 ILE 158 H -0.09 0.34 0.14 -0.55 8.25 8.09 2wa5A1 ILE 158 HA -0.20 -0.00 0.80 -0.75 4.18 4.02 2wa5A1 ILE 158 HB -0.07 0.09 0.13 -0.04 1.89 2.00 2wa5A1 ILE 158 HG12 -0.18 0.28 -0.20 -0.04 1.49 1.36 2wa5A1 ILE 158 HG13 -0.15 0.08 -0.13 -0.04 1.21 0.96 2wa5A1 ILE 158 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.71 2wa5A1 ILE 158 HD13 -0.51 -0.02 -0.20 -0.04 0.88 0.11 2wa5A1 THR 159 H -0.12 0.03 0.13 -0.55 8.28 7.77 2wa5A1 THR 159 HA -0.07 0.30 0.93 -0.75 4.39 4.80 2wa5A1 THR 159 HB -0.03 -0.01 0.08 -0.04 4.32 4.31 2wa5A1 THR 159 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.91 2wa5A1 ASN 160 H -0.13 0.15 0.15 -0.55 8.53 8.15 2wa5A1 ASN 160 HA -0.11 0.24 0.72 -0.75 4.76 4.86 2wa5A1 ASN 160 HB2 0.05 -0.10 0.12 -0.04 2.88 2.91 2wa5A1 ASN 160 HB3 -0.00 0.19 -0.19 -0.04 2.79 2.75 2wa5A1 ASN 160 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 2wa5A1 ASN 160 HD22 -0.02 0.17 -0.09 -0.04 7.74 7.76 2wa5A1 PHE 161 H 0.21 0.15 0.05 -0.55 8.34 8.19 2wa5A1 PHE 161 HA 0.40 0.27 0.72 -0.75 4.62 5.27 2wa5A1 PHE 161 HB2 0.09 -0.10 0.11 -0.04 3.15 3.21 2wa5A1 PHE 161 HB3 0.02 0.03 0.14 -0.04 3.06 3.21 2wa5A1 PHE 161 HD2 0.02 -0.03 -0.12 -0.04 7.28 7.11 2wa5A1 PHE 161 HE2 0.13 0.07 -0.15 -0.04 7.38 7.39 2wa5A1 PHE 161 HZ 0.16 0.03 -0.24 -0.04 7.32 7.24 2wa5A1 ASN 162 H 0.27 -0.08 -0.31 -0.55 8.53 7.87 2wa5A1 ASN 162 HA 0.23 0.33 0.54 -0.75 4.76 5.11 2wa5A1 ASN 162 HB2 0.09 0.13 0.02 -0.04 2.88 3.08 2wa5A1 ASN 162 HB3 0.09 0.15 -0.11 -0.04 2.79 2.87 2wa5A1 ASN 162 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 2wa5A1 ASN 162 HD22 0.00 0.06 -0.03 -0.04 7.74 7.73 2wa5A1 GLN 163 H 0.09 0.13 0.10 -0.55 8.47 8.24 2wa5A1 GLN 163 HA 0.07 0.00 0.23 -0.75 4.36 3.91 2wa5A1 GLN 163 HB2 0.03 0.00 0.13 -0.04 2.15 2.27 2wa5A1 GLN 163 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2wa5A1 GLN 163 HG2 0.01 0.00 0.01 -0.04 2.40 2.37 2wa5A1 GLN 163 HG3 -0.00 0.00 -0.08 -0.04 2.39 2.27 2wa5A1 GLN 163 HE21 0.03 0.04 0.03 -0.04 6.97 7.02 2wa5A1 GLN 163 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 2wa5A1 ASN 164 H -0.00 -0.01 -0.24 -0.55 8.53 7.72 2wa5A1 ASN 164 HA -0.21 0.13 0.37 -0.75 4.76 4.30 2wa5A1 ASN 164 HB2 -0.44 0.04 -0.04 -0.04 2.88 2.40 2wa5A1 ASN 164 HB3 -0.83 0.11 0.01 -0.04 2.79 2.04 2wa5A1 ASN 164 HD21 -0.11 0.08 0.05 -0.04 7.03 7.00 2wa5A1 ASN 164 HD22 -0.15 -0.01 0.00 -0.04 7.74 7.54 2wa5A1 TRP 165 H 0.20 0.41 -0.54 -0.55 7.97 7.49 2wa5A1 TRP 165 HA 0.06 0.04 0.68 -0.75 4.62 4.64 2wa5A1 TRP 165 HB2 0.09 0.20 -0.09 -0.04 3.23 3.38 2wa5A1 TRP 165 HB3 0.09 -0.02 -0.01 -0.04 3.23 3.25 2wa5A1 TRP 165 HD1 0.07 -0.18 -0.37 -0.04 7.22 6.70 2wa5A1 TRP 165 HE1 -0.07 0.32 0.09 -0.04 10.20 10.50 2wa5A1 TRP 165 HE3 0.06 -0.14 -0.17 -0.04 7.59 7.29 2wa5A1 TRP 165 HZ2 -0.00 0.05 -0.12 -0.04 7.44 7.33 2wa5A1 TRP 165 HZ3 -0.07 0.07 -0.48 -0.04 7.13 6.62 2wa5A1 TRP 165 HH2 -0.07 0.12 -0.14 -0.04 7.19 7.06 2wa5A1 GLN 166 H 0.10 0.37 -0.15 -0.55 8.47 8.25 2wa5A1 GLN 166 HA 0.15 0.14 0.16 -0.75 4.36 4.05 2wa5A1 GLN 166 HB2 0.09 -0.05 0.09 -0.04 2.15 2.25 2wa5A1 GLN 166 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 2wa5A1 GLN 166 HG2 0.06 -0.01 -0.03 -0.04 2.40 2.38 2wa5A1 GLN 166 HG3 0.08 0.17 -0.02 -0.04 2.39 2.58 2wa5A1 GLN 166 HE21 0.04 -0.02 0.04 -0.04 6.97 6.99 2wa5A1 GLN 166 HE22 0.07 0.07 -0.08 -0.04 7.69 7.70 2wa5A1 ASP 167 H 0.08 0.10 -0.13 -0.55 8.40 7.90 2wa5A1 ASP 167 HA 0.09 0.25 0.80 -0.75 4.63 5.02 2wa5A1 ASP 167 HB2 0.10 0.05 0.27 -0.04 2.71 3.09 2wa5A1 ASP 167 HB3 0.06 0.01 0.11 -0.04 2.70 2.84 2wa5A1 GLY 168 H 0.18 0.35 -0.39 -0.55 8.43 8.03 2wa5A1 GLY 168 HA2 0.25 0.08 0.24 -0.51 4.01 4.08 2wa5A1 GLY 168 HA3 0.21 0.12 0.36 -0.51 4.01 4.20 2wa5A1 LYS 169 H 0.21 0.07 -0.43 -0.55 8.42 7.72 2wa5A1 LYS 169 HA 0.49 0.15 0.48 -0.75 4.32 4.68 2wa5A1 LYS 169 HB2 0.20 -0.04 -0.03 -0.04 1.87 1.95 2wa5A1 LYS 169 HB3 0.40 0.09 -0.08 -0.04 1.79 2.16 2wa5A1 LYS 169 HG2 0.52 0.06 -0.15 -0.04 1.46 1.85 2wa5A1 LYS 169 HG3 0.32 0.04 -0.24 -0.04 1.46 1.54 2wa5A1 LYS 169 HD2 0.20 -0.01 -0.21 -0.04 1.69 1.63 2wa5A1 LYS 169 HD3 0.17 -0.09 -0.06 -0.04 1.68 1.66 2wa5A1 LYS 169 HE2 0.20 -0.10 -0.04 -0.04 2.99 3.01 2wa5A1 LYS 169 HE3 0.19 0.18 0.00 -0.04 2.99 3.31 2wa5A1 ALA 170 H -0.01 0.09 -0.04 -0.55 8.40 7.89 2wa5A1 ALA 170 HA -0.38 0.13 0.44 -0.75 4.34 3.78 2wa5A1 ALA 170 HB3 -0.73 0.04 0.00 -0.04 1.41 0.68 2wa5A1 LEU 171 H 0.30 0.03 -0.47 -0.55 8.37 7.68 2wa5A1 LEU 171 HA 0.34 0.11 0.38 -0.75 4.35 4.42 2wa5A1 LEU 171 HB2 0.35 0.16 -0.03 -0.04 1.64 2.08 2wa5A1 LEU 171 HB3 0.31 0.03 -0.09 -0.04 1.64 1.84 2wa5A1 LEU 171 HG 0.59 -0.09 -0.06 -0.04 1.64 2.04 2wa5A1 LEU 171 HD13 0.21 0.00 -0.02 -0.04 0.93 1.09 2wa5A1 LEU 171 HD23 0.22 0.02 -0.08 -0.04 0.89 1.01 2wa5A1 GLY 172 H 0.28 0.27 -0.20 -0.55 8.43 8.23 2wa5A1 GLY 172 HA2 0.18 0.01 0.47 -0.51 4.01 4.16 2wa5A1 GLY 172 HA3 -0.33 0.04 0.32 -0.51 4.01 3.53 2wa5A1 ALA 173 H -0.66 0.58 -0.14 -0.55 8.40 7.63 2wa5A1 ALA 173 HA -1.89 -0.00 0.36 -0.75 4.34 2.06 2wa5A1 ALA 173 HB3 -1.76 0.01 0.04 -0.04 1.41 -0.34 2wa5A1 LEU 174 H -0.23 0.50 -0.21 -0.55 8.37 7.88 2wa5A1 LEU 174 HA -0.18 0.11 0.36 -0.75 4.35 3.88 2wa5A1 LEU 174 HB2 0.00 -0.00 0.04 -0.04 1.64 1.64 2wa5A1 LEU 174 HB3 -0.09 0.03 0.10 -0.04 1.64 1.63 2wa5A1 LEU 174 HG -0.54 0.02 -0.26 -0.04 1.64 0.82 2wa5A1 LEU 174 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2wa5A1 LEU 174 HD23 -0.67 -0.02 -0.07 -0.04 0.89 0.09 2wa5A1 VAL 175 H -0.01 0.50 -0.13 -0.55 8.24 8.05 2wa5A1 VAL 175 HA 0.22 0.08 0.36 -0.75 4.13 4.04 2wa5A1 VAL 175 HB 0.16 0.01 0.13 -0.04 2.12 2.38 2wa5A1 VAL 175 HG13 0.22 -0.01 -0.12 -0.04 0.97 1.01 2wa5A1 VAL 175 HG23 0.34 0.07 -0.01 -0.04 0.95 1.30 2wa5A1 ASP 176 H -0.08 0.56 -0.16 -0.55 8.40 8.16 2wa5A1 ASP 176 HA 0.03 0.01 0.26 -0.75 4.63 4.18 2wa5A1 ASP 176 HB2 0.04 0.08 0.03 -0.04 2.71 2.82 2wa5A1 ASP 176 HB3 -0.01 0.12 -0.01 -0.04 2.70 2.76 2wa5A1 SER 177 H -0.12 0.49 -0.19 -0.55 8.46 8.08 2wa5A1 SER 177 HA -0.03 -0.04 0.46 -0.75 4.49 4.12 2wa5A1 SER 177 HB2 -0.14 -0.08 0.17 -0.04 3.95 3.86 2wa5A1 SER 177 HB3 -0.14 0.01 0.13 -0.04 3.93 3.89 2wa5A1 CYS 178 H 0.02 0.37 -0.34 -0.55 8.50 8.01 2wa5A1 CYS 178 HA 0.06 0.11 0.57 -0.75 4.58 4.57 2wa5A1 CYS 178 HB2 0.17 0.08 0.13 -0.04 2.97 3.30 2wa5A1 CYS 178 HB3 0.17 -0.06 0.02 -0.04 2.97 3.05 2wa5A1 ALA 179 H 0.04 0.25 -0.38 -0.55 8.40 7.77 2wa5A1 ALA 179 HA 0.01 0.13 0.62 -0.75 4.34 4.35 2wa5A1 ALA 179 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.33 2wa5A1 PRO 180 HA 0.02 -0.12 0.51 -0.51 4.44 4.34 2wa5A1 PRO 180 HB2 -0.00 -0.04 0.08 -0.04 2.28 2.28 2wa5A1 PRO 180 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 2wa5A1 PRO 180 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 2wa5A1 PRO 180 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 2wa5A1 PRO 180 HD2 -0.00 0.02 0.13 -0.04 3.68 3.79 2wa5A1 PRO 180 HD3 0.01 0.34 -0.13 -0.04 3.65 3.82 2wa5A1 GLY 181 H 0.01 -0.01 0.15 -0.55 8.43 8.05 2wa5A1 GLY 181 HA2 -0.02 -0.06 0.37 -0.51 4.01 3.78 2wa5A1 GLY 181 HA3 -0.07 0.25 0.83 -0.51 4.01 4.50 2wa5A1 LEU 182 H -0.04 0.52 0.06 -0.55 8.37 8.37 2wa5A1 LEU 182 HA -0.11 0.10 0.57 -0.75 4.35 4.15 2wa5A1 LEU 182 HB2 0.04 0.04 -0.04 -0.04 1.64 1.64 2wa5A1 LEU 182 HB3 0.08 -0.08 -0.06 -0.04 1.64 1.54 2wa5A1 LEU 182 HG -0.13 0.30 0.02 -0.04 1.64 1.79 2wa5A1 LEU 182 HD13 0.12 0.01 -0.10 -0.04 0.93 0.93 2wa5A1 LEU 182 HD23 -0.77 -0.03 -0.09 -0.04 0.89 -0.03 2wa5A1 CYS 183 H 0.08 0.07 -0.11 -0.55 8.50 7.99 2wa5A1 CYS 183 HA 0.28 0.17 0.64 -0.75 4.58 4.91 2wa5A1 CYS 183 HB2 0.09 0.12 0.13 -0.04 2.97 3.28 2wa5A1 CYS 183 HB3 0.09 -0.12 0.14 -0.04 2.97 3.04 2wa5A1 PRO 184 HA 0.10 0.11 0.28 -0.51 4.44 4.41 2wa5A1 PRO 184 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 2wa5A1 PRO 184 HB3 0.03 0.02 0.07 -0.04 2.02 2.09 2wa5A1 PRO 184 HG2 0.07 -0.03 0.00 -0.04 2.03 2.03 2wa5A1 PRO 184 HG3 0.04 0.15 -0.00 -0.04 2.03 2.18 2wa5A1 PRO 184 HD2 0.15 0.18 -0.14 -0.04 3.68 3.82 2wa5A1 PRO 184 HD3 0.07 0.19 -0.55 -0.04 3.65 3.32 2wa5A1 ASP 185 H 0.06 0.16 -0.28 -0.55 8.40 7.79 2wa5A1 ASP 185 HA -0.21 0.18 0.57 -0.75 4.63 4.42 2wa5A1 ASP 185 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 2wa5A1 ASP 185 HB3 0.03 0.05 -0.01 -0.04 2.70 2.72 2wa5A1 TRP 186 H -0.29 0.43 -0.49 -0.55 7.97 7.07 2wa5A1 TRP 186 HA -2.90 0.00 0.17 -0.75 4.62 1.14 2wa5A1 TRP 186 HB2 -1.02 -0.04 0.01 -0.04 3.23 2.14 2wa5A1 TRP 186 HB3 -0.92 0.17 -0.03 -0.04 3.23 2.40 2wa5A1 TRP 186 HD1 -0.23 0.25 -0.01 -0.04 7.22 7.19 2wa5A1 TRP 186 HE1 -0.09 0.06 -0.01 -0.04 10.20 10.11 2wa5A1 TRP 186 HE3 -0.24 -0.07 -0.36 -0.04 7.59 6.88 2wa5A1 TRP 186 HZ2 0.00 0.05 -0.04 -0.04 7.44 7.40 2wa5A1 TRP 186 HZ3 -0.09 -0.04 -0.16 -0.04 7.13 6.80 2wa5A1 TRP 186 HH2 -0.03 0.03 -0.11 -0.04 7.19 7.03 2wa5A1 GLU 187 H -1.47 0.15 -0.32 -0.55 8.60 6.41 2wa5A1 GLU 187 HA -0.84 0.07 0.30 -0.75 4.29 3.07 2wa5A1 GLU 187 HB2 -1.26 0.01 0.05 -0.04 2.09 0.85 2wa5A1 GLU 187 HB3 -0.62 0.03 -0.08 -0.04 1.99 1.28 2wa5A1 GLU 187 HG2 -1.27 -0.01 0.00 -0.04 2.34 1.02 2wa5A1 GLU 187 HG3 -1.72 0.02 -0.02 -0.04 2.34 0.59 2wa5A1 SER 188 H -0.36 0.30 -0.28 -0.55 8.46 7.57 2wa5A1 SER 188 HA -0.08 0.14 0.66 -0.75 4.49 4.46 2wa5A1 SER 188 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.95 2wa5A1 SER 188 HB3 -0.13 -0.05 0.02 -0.04 3.93 3.73 2wa5A1 TRP 189 H 0.04 0.30 -0.42 -0.55 7.97 7.34 2wa5A1 TRP 189 HA 0.03 -0.02 0.41 -0.75 4.62 4.28 2wa5A1 TRP 189 HB2 0.12 0.16 0.01 -0.04 3.23 3.47 2wa5A1 TRP 189 HB3 0.08 -0.05 -0.07 -0.04 3.23 3.14 2wa5A1 TRP 189 HD1 0.04 0.01 -0.18 -0.04 7.22 7.05 2wa5A1 TRP 189 HE1 0.09 -0.05 -0.21 -0.04 10.20 9.99 2wa5A1 TRP 189 HE3 0.17 -0.02 -0.11 -0.04 7.59 7.59 2wa5A1 TRP 189 HZ2 0.14 0.02 -0.04 -0.04 7.44 7.52 2wa5A1 TRP 189 HZ3 0.15 0.11 0.09 -0.04 7.13 7.44 2wa5A1 TRP 189 HH2 0.15 0.01 0.03 -0.04 7.19 7.34 2wa5A1 ASP 190 H 0.15 0.08 0.12 -0.55 8.40 8.21 2wa5A1 ASP 190 HA 0.09 0.24 0.63 -0.75 4.63 4.84 2wa5A1 ASP 190 HB2 0.05 0.10 0.10 -0.04 2.71 2.93 2wa5A1 ASP 190 HB3 0.04 -0.06 0.15 -0.04 2.70 2.78 2wa5A1 PRO 191 HA 0.13 0.19 0.40 -0.51 4.44 4.64 2wa5A1 PRO 191 HB2 0.06 -0.00 0.02 -0.04 2.28 2.32 2wa5A1 PRO 191 HB3 0.09 0.05 0.10 -0.04 2.02 2.22 2wa5A1 PRO 191 HG2 0.04 -0.04 0.06 -0.04 2.03 2.06 2wa5A1 PRO 191 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 2wa5A1 PRO 191 HD2 0.06 0.05 0.26 -0.04 3.68 4.01 2wa5A1 PRO 191 HD3 0.09 0.41 0.23 -0.04 3.65 4.34 2wa5A1 GLN 192 H 0.05 0.09 -0.39 -0.55 8.47 7.67 2wa5A1 GLN 192 HA 0.03 0.00 0.65 -0.75 4.36 4.28 2wa5A1 GLN 192 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 2wa5A1 GLN 192 HB3 0.02 0.00 0.16 -0.04 2.02 2.16 2wa5A1 GLN 192 HG2 0.02 0.00 0.00 -0.04 2.40 2.38 2wa5A1 GLN 192 HG3 0.03 -0.05 -0.06 -0.04 2.39 2.27 2wa5A1 GLN 192 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2wa5A1 GLN 192 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 2wa5A1 LYS 193 H 0.04 0.58 -0.46 -0.55 8.42 8.02 2wa5A1 LYS 193 HA -0.01 0.15 0.78 -0.75 4.32 4.49 2wa5A1 LYS 193 HB2 -0.03 0.13 0.21 -0.04 1.87 2.14 2wa5A1 LYS 193 HB3 -0.05 -0.10 0.18 -0.04 1.79 1.77 2wa5A1 LYS 193 HG2 0.00 -0.10 -0.34 -0.04 1.46 0.99 2wa5A1 LYS 193 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 2wa5A1 LYS 193 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2wa5A1 LYS 193 HD3 -0.01 0.08 0.04 -0.04 1.68 1.75 2wa5A1 LYS 193 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2wa5A1 LYS 193 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2wa5A1 PRO 194 HA 0.07 0.26 0.18 -0.51 4.44 4.43 2wa5A1 PRO 194 HB2 0.06 0.06 -0.00 -0.04 2.28 2.36 2wa5A1 PRO 194 HB3 0.07 0.14 0.21 -0.04 2.02 2.39 2wa5A1 PRO 194 HG2 0.02 -0.10 0.07 -0.04 2.03 1.97 2wa5A1 PRO 194 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 2wa5A1 PRO 194 HD2 0.01 0.16 -0.16 -0.04 3.68 3.64 2wa5A1 PRO 194 HD3 0.03 0.13 -0.21 -0.04 3.65 3.56 2wa5A1 VAL 195 H 0.00 0.16 -0.12 -0.55 8.24 7.74 2wa5A1 VAL 195 HA 0.01 0.09 0.33 -0.75 4.13 3.81 2wa5A1 VAL 195 HB -0.01 -0.01 0.04 -0.04 2.12 2.11 2wa5A1 VAL 195 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.74 2wa5A1 VAL 195 HG23 0.01 0.02 -0.02 -0.04 0.95 0.91 2wa5A1 ASP 196 H -0.05 0.10 -0.24 -0.55 8.40 7.67 2wa5A1 ASP 196 HA -0.09 0.04 0.45 -0.75 4.63 4.27 2wa5A1 ASP 196 HB2 -0.12 0.13 0.11 -0.04 2.71 2.79 2wa5A1 ASP 196 HB3 -0.20 0.03 -0.06 -0.04 2.70 2.43 2wa5A1 ASN 197 H -0.14 0.53 -0.11 -0.55 8.53 8.27 2wa5A1 ASN 197 HA -0.86 0.01 0.48 -0.75 4.76 3.63 2wa5A1 ASN 197 HB2 0.09 0.10 0.15 -0.04 2.88 3.17 2wa5A1 ASN 197 HB3 0.32 0.05 -0.13 -0.04 2.79 2.99 2wa5A1 ASN 197 HD21 0.18 0.14 -0.26 -0.04 7.03 7.05 2wa5A1 ASN 197 HD22 0.21 0.52 0.00 -0.04 7.74 8.43 2wa5A1 ALA 198 H 0.03 0.72 -0.02 -0.55 8.40 8.58 2wa5A1 ALA 198 HA 0.17 0.02 0.40 -0.75 4.34 4.16 2wa5A1 ALA 198 HB3 0.07 -0.01 0.09 -0.04 1.41 1.52 2wa5A1 ARG 199 H -0.01 0.58 -0.14 -0.55 8.46 8.34 2wa5A1 ARG 199 HA 0.03 -0.02 0.43 -0.75 4.34 4.02 2wa5A1 ARG 199 HB2 -0.01 0.01 0.13 -0.04 1.90 2.00 2wa5A1 ARG 199 HB3 -0.03 0.08 0.14 -0.04 1.80 1.95 2wa5A1 ARG 199 HG2 0.01 0.03 -0.13 -0.04 1.67 1.54 2wa5A1 ARG 199 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 2wa5A1 ARG 199 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2wa5A1 ARG 199 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2wa5A1 GLU 200 H -0.07 0.53 -0.12 -0.55 8.60 8.39 2wa5A1 GLU 200 HA 0.05 0.01 0.43 -0.75 4.29 4.03 2wa5A1 GLU 200 HB2 -0.13 -0.01 0.14 -0.04 2.09 2.05 2wa5A1 GLU 200 HB3 -0.27 0.08 0.19 -0.04 1.99 1.95 2wa5A1 GLU 200 HG2 0.05 -0.04 0.00 -0.04 2.34 2.31 2wa5A1 GLU 200 HG3 0.25 0.03 -0.17 -0.04 2.34 2.42 2wa5A1 ALA 201 H 0.18 0.56 -0.11 -0.55 8.40 8.49 2wa5A1 ALA 201 HA 0.35 0.04 0.31 -0.75 4.34 4.29 2wa5A1 ALA 201 HB3 0.40 0.03 -0.11 -0.04 1.41 1.69 2wa5A1 MET 202 H 0.18 0.60 -0.09 -0.55 8.47 8.60 2wa5A1 MET 202 HA 0.31 0.06 0.39 -0.75 4.52 4.52 2wa5A1 MET 202 HB2 0.07 0.04 0.11 -0.04 2.15 2.33 2wa5A1 MET 202 HB3 0.08 -0.01 0.01 -0.04 2.03 2.06 2wa5A1 MET 202 HG2 0.13 0.01 -0.05 -0.04 2.63 2.68 2wa5A1 MET 202 HG3 0.16 0.02 0.06 -0.04 2.56 2.75 2wa5A1 MET 202 HE3 -0.54 -0.02 -0.25 -0.04 2.10 1.25 2wa5A1 GLN 203 H 0.12 0.64 -0.09 -0.55 8.47 8.59 2wa5A1 GLN 203 HA 0.08 0.02 0.65 -0.75 4.36 4.35 2wa5A1 GLN 203 HB2 0.06 0.03 0.16 -0.04 2.15 2.35 2wa5A1 GLN 203 HB3 0.10 0.07 0.12 -0.04 2.02 2.27 2wa5A1 GLN 203 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 2wa5A1 GLN 203 HG3 0.04 -0.00 -0.02 -0.04 2.39 2.36 2wa5A1 GLN 203 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 2wa5A1 GLN 203 HE22 -0.02 -0.01 0.06 -0.04 7.69 7.69 2wa5A1 GLN 204 H 0.21 0.58 -0.08 -0.55 8.47 8.63 2wa5A1 GLN 204 HA 0.42 -0.00 0.53 -0.75 4.36 4.56 2wa5A1 GLN 204 HB2 0.28 0.13 0.17 -0.04 2.15 2.70 2wa5A1 GLN 204 HB3 0.33 -0.04 -0.01 -0.04 2.02 2.26 2wa5A1 GLN 204 HG2 0.25 0.05 0.11 -0.04 2.40 2.77 2wa5A1 GLN 204 HG3 0.26 0.08 0.00 -0.04 2.39 2.69 2wa5A1 GLN 204 HE21 0.18 -0.06 0.08 -0.04 6.97 7.13 2wa5A1 GLN 204 HE22 0.14 0.40 0.21 -0.04 7.69 8.41 2wa5A1 ALA 205 H 0.25 0.54 -0.10 -0.55 8.40 8.55 2wa5A1 ALA 205 HA 0.20 0.03 0.43 -0.75 4.34 4.24 2wa5A1 ALA 205 HB3 0.22 0.03 0.07 -0.04 1.41 1.69 2wa5A1 ASP 206 H 0.12 0.38 -0.29 -0.55 8.40 8.07 2wa5A1 ASP 206 HA 0.01 0.11 0.41 -0.75 4.63 4.40 2wa5A1 ASP 206 HB2 0.07 0.15 0.20 -0.04 2.71 3.08 2wa5A1 ASP 206 HB3 0.03 0.00 0.22 -0.04 2.70 2.91 2wa5A1 ASP 207 H 0.00 0.69 0.03 -0.55 8.40 8.57 2wa5A1 ASP 207 HA -0.21 0.00 0.35 -0.75 4.63 4.02 2wa5A1 ASP 207 HB2 -0.28 0.07 0.17 -0.04 2.71 2.63 2wa5A1 ASP 207 HB3 -0.71 -0.05 0.02 -0.04 2.70 1.92 2wa5A1 TRP 208 H 0.16 0.54 -0.10 -0.55 7.97 8.02 2wa5A1 TRP 208 HA 0.02 0.14 0.81 -0.75 4.62 4.84 2wa5A1 TRP 208 HB2 0.06 0.11 0.08 -0.04 3.23 3.43 2wa5A1 TRP 208 HB3 0.04 -0.02 0.01 -0.04 3.23 3.22 2wa5A1 TRP 208 HD1 0.07 0.06 0.14 -0.04 7.22 7.45 2wa5A1 TRP 208 HE1 0.06 -0.05 0.01 -0.04 10.20 10.17 2wa5A1 TRP 208 HE3 0.03 0.04 0.03 -0.04 7.59 7.65 2wa5A1 TRP 208 HZ2 0.04 -0.05 -0.01 -0.04 7.44 7.38 2wa5A1 TRP 208 HZ3 0.02 -0.03 -0.00 -0.04 7.13 7.09 2wa5A1 TRP 208 HH2 0.03 -0.05 -0.01 -0.04 7.19 7.12 2wa5A1 LEU 209 H 0.16 0.28 0.01 -0.55 8.37 8.28 2wa5A1 LEU 209 HA 0.10 0.17 0.65 -0.75 4.35 4.52 2wa5A1 LEU 209 HB2 0.02 0.06 0.17 -0.04 1.64 1.85 2wa5A1 LEU 209 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 2wa5A1 LEU 209 HG 0.22 -0.07 -0.06 -0.04 1.64 1.69 2wa5A1 LEU 209 HD13 0.23 0.00 0.01 -0.04 0.93 1.12 2wa5A1 LEU 209 HD23 0.14 0.03 -0.17 -0.04 0.89 0.84 2wa5A1 GLY 210 H 0.01 0.13 -0.35 -0.55 8.43 7.67 2wa5A1 GLY 210 HA2 -0.05 0.05 0.27 -0.51 4.01 3.77 2wa5A1 GLY 210 HA3 -0.05 0.00 0.42 -0.51 4.01 3.88 2wa5A1 VAL 211 H -0.09 0.48 -0.22 -0.55 8.24 7.86 2wa5A1 VAL 211 HA -0.21 0.24 0.79 -0.75 4.13 4.20 2wa5A1 VAL 211 HB -0.28 -0.15 -0.14 -0.04 2.12 1.51 2wa5A1 VAL 211 HG13 -0.58 -0.02 -0.20 -0.04 0.97 0.13 2wa5A1 VAL 211 HG23 -0.79 0.05 -0.17 -0.04 0.95 0.00 2wa5A1 PRO 212 HA 0.02 0.02 0.39 -0.51 4.44 4.35 2wa5A1 PRO 212 HB2 0.03 -0.08 -0.08 -0.04 2.28 2.11 2wa5A1 PRO 212 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 2wa5A1 PRO 212 HG2 -0.08 0.01 0.08 -0.04 2.03 2.01 2wa5A1 PRO 212 HG3 -0.07 0.08 0.06 -0.04 2.03 2.05 2wa5A1 PRO 212 HD2 -0.09 0.06 0.22 -0.04 3.68 3.82 2wa5A1 PRO 212 HD3 -0.11 0.57 0.39 -0.04 3.65 4.47 2wa5A1 GLN 213 H 0.06 0.12 0.07 -0.55 8.47 8.18 2wa5A1 GLN 213 HA 0.15 0.14 0.62 -0.75 4.36 4.52 2wa5A1 GLN 213 HB2 0.03 -0.07 0.18 -0.04 2.15 2.25 2wa5A1 GLN 213 HB3 -0.01 0.05 0.14 -0.04 2.02 2.17 2wa5A1 GLN 213 HG2 0.09 0.08 -0.05 -0.04 2.40 2.47 2wa5A1 GLN 213 HG3 0.07 0.04 0.05 -0.04 2.39 2.51 2wa5A1 GLN 213 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.89 2wa5A1 GLN 213 HE22 0.03 0.06 0.02 -0.04 7.69 7.76 2wa5A1 VAL 214 H 0.26 0.52 -0.10 -0.55 8.24 8.38 2wa5A1 VAL 214 HA 0.13 0.03 0.34 -0.75 4.13 3.88 2wa5A1 VAL 214 HB 0.28 -0.03 0.00 -0.04 2.12 2.32 2wa5A1 VAL 214 HG13 0.17 0.03 -0.18 -0.04 0.97 0.94 2wa5A1 VAL 214 HG23 0.35 0.04 -0.14 -0.04 0.95 1.16 2wa5A1 ILE 215 H 0.05 0.18 -0.13 -0.55 8.25 7.80 2wa5A1 ILE 215 HA 0.03 0.08 0.58 -0.75 4.18 4.12 2wa5A1 ILE 215 HB 0.06 0.07 -0.04 -0.04 1.89 1.95 2wa5A1 ILE 215 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.35 2wa5A1 ILE 215 HG13 0.02 -0.00 0.04 -0.04 1.21 1.22 2wa5A1 ILE 215 HG23 -0.31 0.01 -0.18 -0.04 0.93 0.42 2wa5A1 ILE 215 HD13 0.02 -0.00 -0.26 -0.04 0.88 0.60 2wa5A1 THR 216 H -0.01 0.03 0.06 -0.55 8.28 7.80 2wa5A1 THR 216 HA -0.04 0.35 0.76 -0.75 4.39 4.70 2wa5A1 THR 216 HB -0.00 0.07 0.11 -0.04 4.32 4.46 2wa5A1 THR 216 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 2wa5A1 PRO 217 HA -0.01 0.11 0.42 -0.51 4.44 4.45 2wa5A1 PRO 217 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 2wa5A1 PRO 217 HB3 0.01 0.03 -0.09 -0.04 2.02 1.93 2wa5A1 PRO 217 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 2wa5A1 PRO 217 HG3 0.00 0.16 -0.04 -0.04 2.03 2.11 2wa5A1 PRO 217 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2wa5A1 PRO 217 HD3 -0.03 0.27 0.18 -0.04 3.65 4.04 2wa5A1 GLU 218 H 0.01 0.15 -0.15 -0.55 8.60 8.06 2wa5A1 GLU 218 HA 0.04 0.10 0.36 -0.75 4.29 4.03 2wa5A1 GLU 218 HB2 0.03 -0.02 0.02 -0.04 2.09 2.07 2wa5A1 GLU 218 HB3 0.05 0.03 -0.03 -0.04 1.99 2.00 2wa5A1 GLU 218 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2wa5A1 GLU 218 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 2wa5A1 GLU 219 H 0.02 0.06 -0.38 -0.55 8.60 7.76 2wa5A1 GLU 219 HA 0.08 0.06 0.50 -0.75 4.29 4.18 2wa5A1 GLU 219 HB2 0.01 0.01 0.15 -0.04 2.09 2.21 2wa5A1 GLU 219 HB3 0.02 0.00 -0.00 -0.04 1.99 1.97 2wa5A1 GLU 219 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 2wa5A1 GLU 219 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.25 2wa5A1 ILE 220 H 0.01 0.57 -0.08 -0.55 8.25 8.20 2wa5A1 ILE 220 HA 0.05 -0.00 0.21 -0.75 4.18 3.68 2wa5A1 ILE 220 HB -0.07 0.02 -0.06 -0.04 1.89 1.74 2wa5A1 ILE 220 HG12 0.07 0.01 -0.08 -0.04 1.49 1.45 2wa5A1 ILE 220 HG13 -0.01 -0.06 -0.02 -0.04 1.21 1.08 2wa5A1 ILE 220 HG23 0.03 0.04 -0.10 -0.04 0.93 0.86 2wa5A1 ILE 220 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.65 2wa5A1 ILE 221 H 0.08 0.25 -0.38 -0.55 8.25 7.65 2wa5A1 ILE 221 HA 0.13 0.16 0.67 -0.75 4.18 4.38 2wa5A1 ILE 221 HB 0.07 0.09 0.13 -0.04 1.89 2.14 2wa5A1 ILE 221 HG12 0.05 -0.05 -0.14 -0.04 1.49 1.31 2wa5A1 ILE 221 HG13 0.06 0.09 -0.07 -0.04 1.21 1.25 2wa5A1 ILE 221 HG23 0.11 0.00 -0.12 -0.04 0.93 0.88 2wa5A1 ILE 221 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.65 2wa5A1 HIS 222 H 0.17 0.32 -0.45 -0.55 8.41 7.90 2wa5A1 HIS 222 HA 0.04 0.08 0.42 -0.75 4.63 4.42 2wa5A1 HIS 222 HB2 0.03 0.15 0.20 -0.04 3.26 3.61 2wa5A1 HIS 222 HB3 0.05 -0.09 0.07 -0.04 3.20 3.19 2wa5A1 HIS 222 HD2 0.02 0.05 0.01 -0.04 6.97 7.00 2wa5A1 HIS 222 HE1 0.04 0.01 0.00 -0.04 7.75 7.76 2wa5A1 PRO 223 HA 0.06 0.14 0.33 -0.51 4.44 4.45 2wa5A1 PRO 223 HB2 0.02 0.00 0.01 -0.04 2.28 2.27 2wa5A1 PRO 223 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 2wa5A1 PRO 223 HG2 -0.18 -0.05 0.08 -0.04 2.03 1.84 2wa5A1 PRO 223 HG3 -0.15 0.07 0.10 -0.04 2.03 2.01 2wa5A1 PRO 223 HD2 -0.97 0.04 0.24 -0.04 3.68 2.95 2wa5A1 PRO 223 HD3 -0.20 0.24 0.24 -0.04 3.65 3.89 2wa5A1 ASP 224 H 0.68 0.04 -0.41 -0.55 8.40 8.16 2wa5A1 ASP 224 HA 0.13 0.00 0.80 -0.75 4.63 4.81 2wa5A1 ASP 224 HB2 0.21 0.00 -0.00 -0.04 2.71 2.87 2wa5A1 ASP 224 HB3 0.21 0.00 0.14 -0.04 2.70 3.01 2wa5A1 VAL 225 H 0.19 0.67 -0.32 -0.55 8.24 8.24 2wa5A1 VAL 225 HA 0.09 -0.12 0.29 -0.75 4.13 3.64 2wa5A1 VAL 225 HB 0.14 0.15 0.08 -0.04 2.12 2.45 2wa5A1 VAL 225 HG13 0.11 0.06 -0.11 -0.04 0.97 1.00 2wa5A1 VAL 225 HG23 0.05 -0.01 -0.00 -0.04 0.95 0.95 2wa5A1 ASP 226 H 0.02 0.04 0.21 -0.55 8.40 8.12 2wa5A1 ASP 226 HA -0.21 0.19 0.72 -0.75 4.63 4.57 2wa5A1 ASP 226 HB2 -0.53 -0.05 0.12 -0.04 2.71 2.22 2wa5A1 ASP 226 HB3 -0.42 0.09 0.11 -0.04 2.70 2.44 2wa5A1 GLU 227 H -0.20 0.16 0.14 -0.55 8.60 8.15 2wa5A1 GLU 227 HA 0.08 0.38 0.44 -0.75 4.29 4.44 2wa5A1 GLU 227 HB2 -0.06 0.00 0.11 -0.04 2.09 2.10 2wa5A1 GLU 227 HB3 0.18 0.05 0.01 -0.04 1.99 2.19 2wa5A1 GLU 227 HG2 0.18 -0.06 -0.26 -0.04 2.34 2.16 2wa5A1 GLU 227 HG3 0.01 0.05 -0.00 -0.04 2.34 2.35 2wa5A1 HIS 228 H -0.34 0.06 -0.12 -0.55 8.41 7.46 2wa5A1 HIS 228 HA -0.60 0.12 0.31 -0.75 4.63 3.70 2wa5A1 HIS 228 HB2 -0.49 -0.06 0.07 -0.04 3.26 2.73 2wa5A1 HIS 228 HB3 -0.87 0.09 -0.01 -0.04 3.20 2.37 2wa5A1 HIS 228 HD2 -0.54 -0.05 -0.12 -0.04 6.97 6.21 2wa5A1 HIS 228 HE1 -0.55 0.04 -0.02 -0.04 7.75 7.18 2wa5A1 SER 229 H -0.05 0.04 -0.25 -0.55 8.46 7.66 2wa5A1 SER 229 HA 0.17 0.08 0.34 -0.75 4.49 4.33 2wa5A1 SER 229 HB2 0.01 0.09 0.05 -0.04 3.95 4.06 2wa5A1 SER 229 HB3 0.04 0.05 -0.10 -0.04 3.93 3.87 2wa5A1 VAL 230 H 0.02 0.30 -0.21 -0.55 8.24 7.80 2wa5A1 VAL 230 HA 0.04 0.04 0.48 -0.75 4.13 3.93 2wa5A1 VAL 230 HB 0.06 0.10 0.19 -0.04 2.12 2.43 2wa5A1 VAL 230 HG13 -0.24 -0.03 -0.13 -0.04 0.97 0.53 2wa5A1 VAL 230 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 2wa5A1 MET 231 H -0.07 0.62 -0.04 -0.55 8.47 8.44 2wa5A1 MET 231 HA -0.42 0.04 0.40 -0.75 4.52 3.78 2wa5A1 MET 231 HB2 0.10 0.03 0.07 -0.04 2.15 2.31 2wa5A1 MET 231 HB3 -0.07 0.03 -0.09 -0.04 2.03 1.87 2wa5A1 MET 231 HG2 -1.54 0.03 -0.04 -0.04 2.63 1.03 2wa5A1 MET 231 HG3 -0.69 0.03 0.02 -0.04 2.56 1.88 2wa5A1 MET 231 HE3 0.16 0.01 -0.08 -0.04 2.10 2.15 2wa5A1 THR 232 H 0.15 0.43 -0.30 -0.55 8.28 8.01 2wa5A1 THR 232 HA 0.04 0.05 0.31 -0.75 4.39 4.04 2wa5A1 THR 232 HB 0.24 0.10 0.05 -0.04 4.32 4.67 2wa5A1 THR 232 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 2wa5A1 TYR 233 H 0.21 0.26 -0.27 -0.55 8.29 7.95 2wa5A1 TYR 233 HA 0.10 0.08 0.46 -0.75 4.56 4.45 2wa5A1 TYR 233 HB2 0.07 -0.13 0.06 -0.04 3.06 3.02 2wa5A1 TYR 233 HB3 0.00 0.07 0.14 -0.04 2.98 3.16 2wa5A1 TYR 233 HD2 0.02 -0.06 -0.00 -0.04 7.15 7.07 2wa5A1 TYR 233 HE2 0.11 0.07 -0.15 -0.04 6.85 6.85 2wa5A1 LEU 234 H 0.00 0.58 -0.01 -0.55 8.37 8.40 2wa5A1 LEU 234 HA -0.09 0.05 0.34 -0.75 4.35 3.89 2wa5A1 LEU 234 HB2 -0.14 0.01 0.04 -0.04 1.64 1.50 2wa5A1 LEU 234 HB3 -0.12 0.01 -0.02 -0.04 1.64 1.47 2wa5A1 LEU 234 HG -0.20 0.04 0.00 -0.04 1.64 1.43 2wa5A1 LEU 234 HD13 -1.00 -0.03 -0.12 -0.04 0.93 -0.27 2wa5A1 LEU 234 HD23 -0.44 -0.00 -0.08 -0.04 0.89 0.33 2wa5A1 SER 235 H -0.07 0.54 -0.29 -0.55 8.46 8.09 2wa5A1 SER 235 HA -0.23 -0.00 0.38 -0.75 4.49 3.87 2wa5A1 SER 235 HB2 0.10 0.17 -0.01 -0.04 3.95 4.17 2wa5A1 SER 235 HB3 -0.02 -0.05 0.01 -0.04 3.93 3.84 2wa5A1 GLN 236 H -0.13 0.30 -0.59 -0.55 8.47 7.51 2wa5A1 GLN 236 HA -0.11 0.08 0.50 -0.75 4.36 4.07 2wa5A1 GLN 236 HB2 -0.37 0.13 0.10 -0.04 2.15 1.96 2wa5A1 GLN 236 HB3 -0.25 -0.02 0.09 -0.04 2.02 1.80 2wa5A1 GLN 236 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 2wa5A1 GLN 236 HG3 0.02 0.12 0.10 -0.04 2.39 2.58 2wa5A1 GLN 236 HE21 0.16 0.22 0.14 -0.04 6.97 7.45 2wa5A1 GLN 236 HE22 -0.35 0.31 0.17 -0.04 7.69 7.77 2wa5A1 PHE 237 H -0.11 0.43 -0.23 -0.55 8.34 7.88 2wa5A1 PHE 237 HA -0.22 0.08 0.38 -0.75 4.62 4.10 2wa5A1 PHE 237 HB2 -0.36 0.16 0.12 -0.04 3.15 3.02 2wa5A1 PHE 237 HB3 -0.06 -0.04 -0.09 -0.04 3.06 2.83 2wa5A1 PHE 237 HD2 -0.15 0.08 0.01 -0.04 7.28 7.17 2wa5A1 PHE 237 HE2 -0.32 -0.05 -0.11 -0.04 7.38 6.86 2wa5A1 PHE 237 HZ 0.10 -0.08 -0.09 -0.04 7.32 7.22 2wa5A1 PRO 238 HA -1.21 -0.07 0.28 -0.51 4.44 2.94 2wa5A1 PRO 238 HB2 -3.22 0.11 -0.03 -0.04 2.28 -0.89 2wa5A1 PRO 238 HB3 -3.12 -0.03 0.08 -0.04 2.02 -1.09 2wa5A1 PRO 238 HG2 -2.34 0.05 0.02 -0.04 2.03 -0.29 2wa5A1 PRO 238 HG3 -2.82 -0.04 -0.02 -0.04 2.03 -0.89 2wa5A1 PRO 238 HD2 -0.80 0.35 -0.30 -0.04 3.68 2.88 2wa5A1 PRO 238 HD3 -0.91 0.10 0.09 -0.04 3.65 2.90 2wa5A1 LYS 239 H -0.32 0.42 -0.91 -0.55 8.42 7.06 2wa5A1 LYS 239 HA -0.01 0.13 0.93 -0.75 4.32 4.61 2wa5A1 LYS 239 HB2 -0.11 0.22 0.21 -0.04 1.87 2.14 2wa5A1 LYS 239 HB3 -0.03 -0.07 0.13 -0.04 1.79 1.78 2wa5A1 LYS 239 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 2wa5A1 LYS 239 HG3 0.08 -0.02 0.04 -0.04 1.46 1.51 2wa5A1 LYS 239 HD2 -0.02 -0.03 -0.53 -0.04 1.69 1.06 2wa5A1 LYS 239 HD3 -0.13 0.12 -0.14 -0.04 1.68 1.48 2wa5A1 LYS 239 HE2 0.10 -0.10 0.00 -0.04 2.99 2.95 2wa5A1 LYS 239 HE3 0.20 -0.10 -0.01 -0.04 2.99 3.04 2wa5A1 ALA 240 H 0.05 0.19 -0.09 -0.55 8.40 8.01 2wa5A1 ALA 240 HA 0.07 -0.05 0.36 -0.75 4.34 3.96 2wa5A1 ALA 240 HB3 0.02 0.08 0.15 -0.04 1.41 1.63 2wa5A1 LYS 241 H 0.05 0.40 -0.40 -0.55 8.42 7.93 2wa5A1 LYS 241 HA 0.13 0.09 0.34 -0.75 4.32 4.12 2wa5A1 LYS 241 HB2 0.28 0.08 -0.02 -0.04 1.87 2.18 2wa5A1 LYS 241 HB3 0.24 -0.03 0.07 -0.04 1.79 2.03 2wa5A1 LYS 241 HG2 0.01 0.20 0.12 -0.04 1.46 1.75 2wa5A1 LYS 241 HG3 0.08 -0.08 0.06 -0.04 1.46 1.48 2wa5A1 LYS 241 HD2 0.09 -0.03 0.01 -0.04 1.69 1.73 2wa5A1 LYS 241 HD3 0.08 -0.08 -0.12 -0.04 1.68 1.51 2wa5A1 LYS 241 HE2 -0.01 0.21 0.13 -0.04 2.99 3.27 2wa5A1 LYS 241 HE3 0.04 -0.11 0.14 -0.04 2.99 3.02 2wa5A1 LEU 242 H 0.40 0.05 -0.35 -0.55 8.37 7.92 2wa5A1 LEU 242 HA 0.84 0.06 0.04 -0.75 4.35 4.53 2wa5A1 LEU 242 HB2 0.18 0.24 -0.45 -0.04 1.64 1.57 2wa5A1 LEU 242 HB3 0.21 -0.05 -0.36 -0.04 1.64 1.40 2wa5A1 LEU 242 HG 0.29 -0.07 -0.02 -0.04 1.64 1.80 2wa5A1 LEU 242 HD13 0.21 0.04 -0.07 -0.04 0.93 1.08 2wa5A1 LEU 242 HD23 0.13 0.01 0.01 -0.04 0.89 0.99