============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 11 1.040 24.462 -10.863 -3.354 -99.200 -91.000 TRP6 11 1.020 26.780 -11.138 -2.970 -99.200 -91.000 PHE 20 1.000 27.430 -9.194 8.207 -99.200 -91.000 HIS 27 0.900 22.492 -0.322 18.615 -99.200 -91.000 PHE 37 1.000 14.840 -18.084 -6.170 -99.200 -91.000 HIS 39 0.900 24.770 -15.908 -4.411 -99.200 -91.000 HIS 49 0.900 23.529 -11.347 15.827 -99.200 -91.000 PHE 52 1.000 23.033 -9.504 11.222 -99.200 -91.000 PHE 71 1.000 14.513 -21.915 2.209 -99.200 -91.000 TRP 75 1.040 11.940 -8.696 7.695 -99.200 -91.000 TRP6 75 1.020 12.198 -6.374 8.075 -99.200 -91.000 HIS 80 0.900 18.728 -0.874 -4.679 -99.200 -91.000 TRP 85 1.040 19.105 2.985 -12.405 -99.200 -91.000 TRP6 85 1.020 20.636 1.933 -13.872 -99.200 -91.000 TYR 86 0.840 19.516 -2.950 -17.255 -99.200 -91.000 TYR 87 0.840 16.740 -5.482 -14.015 -99.200 -91.000 PHE 106 1.000 7.262 -12.188 1.597 -99.200 -91.000 TRP 144 1.040 0.953 3.007 5.327 -99.200 -91.000 TRP6 144 1.020 2.708 4.071 4.150 -99.200 -91.000 TYR 151 0.840 16.088 10.292 -0.281 -99.200 -91.000 TRP 155 1.040 21.735 12.449 -6.335 -99.200 -91.000 TRP6 155 1.020 22.941 12.969 -4.376 -99.200 -91.000 HIS 172 0.900 15.742 9.676 5.729 -99.200 -91.000 TRP 178 1.040 2.578 12.620 0.558 -99.200 -91.000 TRP6 178 1.020 1.988 10.336 0.745 -99.200 -91.000 TYR 195 0.840 21.538 8.473 2.614 -99.200 -91.000 TYR 208 0.840 20.093 6.186 14.277 -99.200 -91.000 PHE 216 1.000 22.703 4.998 8.467 -99.200 -91.000 PHE 224 1.000 24.831 -4.242 7.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x1rA1 SER 2 HA 0.01 -0.09 0.19 -0.75 4.49 3.84 2x1rA1 SER 2 HB2 0.02 -0.02 0.07 -0.04 3.95 3.98 2x1rA1 SER 2 HB3 0.01 -0.10 0.05 -0.04 3.93 3.86 2x1rA1 LYS 3 H 0.02 -0.02 0.10 -0.55 8.42 7.97 2x1rA1 LYS 3 HA 0.01 0.12 0.38 -0.75 4.32 4.08 2x1rA1 LYS 3 HB2 0.04 -0.12 0.13 -0.04 1.87 1.89 2x1rA1 LYS 3 HB3 0.04 0.16 0.05 -0.04 1.79 1.99 2x1rA1 LYS 3 HG2 -0.05 0.06 0.05 -0.04 1.46 1.48 2x1rA1 LYS 3 HG3 -0.04 -0.16 0.09 -0.04 1.46 1.31 2x1rA1 LYS 3 HD2 -0.14 -0.13 0.05 -0.04 1.69 1.43 2x1rA1 LYS 3 HD3 -0.23 0.06 0.06 -0.04 1.68 1.53 2x1rA1 LYS 3 HE2 -0.21 0.06 -0.03 -0.04 2.99 2.77 2x1rA1 LYS 3 HE3 -0.16 -0.19 0.04 -0.04 2.99 2.63 2x1rA1 PRO 4 HA 0.05 0.01 0.56 -0.51 4.44 4.55 2x1rA1 PRO 4 HB2 0.07 0.02 0.05 -0.04 2.28 2.38 2x1rA1 PRO 4 HB3 0.05 0.01 0.16 -0.04 2.02 2.20 2x1rA1 PRO 4 HG2 0.07 -0.04 -0.17 -0.04 2.03 1.85 2x1rA1 PRO 4 HG3 0.06 0.12 -0.35 -0.04 2.03 1.82 2x1rA1 PRO 4 HD2 0.03 -0.00 0.18 -0.04 3.68 3.84 2x1rA1 PRO 4 HD3 0.03 0.35 0.20 -0.04 3.65 4.18 2x1rA1 GLN 5 H 0.07 0.03 0.12 -0.55 8.47 8.14 2x1rA1 GLN 5 HA 0.08 0.11 0.47 -0.75 4.36 4.26 2x1rA1 GLN 5 HB2 0.06 -0.07 0.11 -0.04 2.15 2.21 2x1rA1 GLN 5 HB3 0.08 -0.04 0.14 -0.04 2.02 2.15 2x1rA1 GLN 5 HG2 0.04 0.30 -0.26 -0.04 2.40 2.44 2x1rA1 GLN 5 HG3 0.03 -0.03 -0.16 -0.04 2.39 2.18 2x1rA1 GLN 5 HE21 0.03 -0.00 -0.08 -0.04 6.97 6.88 2x1rA1 GLN 5 HE22 0.00 -0.04 -0.15 -0.04 7.69 7.46 2x1rA1 PRO 6 HA 0.13 0.26 0.57 -0.51 4.44 4.89 2x1rA1 PRO 6 HB2 0.05 -0.10 0.00 -0.04 2.28 2.18 2x1rA1 PRO 6 HB3 0.29 0.02 0.06 -0.04 2.02 2.36 2x1rA1 PRO 6 HG2 0.03 -0.11 0.20 -0.04 2.03 2.11 2x1rA1 PRO 6 HG3 0.10 0.15 0.15 -0.04 2.03 2.39 2x1rA1 PRO 6 HD2 0.08 0.06 0.26 -0.04 3.68 4.04 2x1rA1 PRO 6 HD3 0.15 0.20 0.24 -0.04 3.65 4.20 2x1rA1 ILE 7 H 0.07 0.51 0.41 -0.55 8.25 8.70 2x1rA1 ILE 7 HA -0.03 0.32 0.95 -0.75 4.18 4.66 2x1rA1 ILE 7 HB 0.10 -0.09 -0.00 -0.04 1.89 1.85 2x1rA1 ILE 7 HG12 0.09 0.02 -0.06 -0.04 1.49 1.51 2x1rA1 ILE 7 HG13 0.12 0.14 -0.45 -0.04 1.21 0.97 2x1rA1 ILE 7 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.60 2x1rA1 ILE 7 HD13 0.29 -0.03 -0.13 -0.04 0.88 0.97 2x1rA1 ALA 8 H -0.10 0.63 0.21 -0.55 8.40 8.59 2x1rA1 ALA 8 HA 0.15 0.08 0.93 -0.75 4.34 4.74 2x1rA1 ALA 8 HB3 -0.18 0.00 -0.02 -0.04 1.41 1.16 2x1rA1 ALA 9 H 0.23 0.71 0.26 -0.55 8.40 9.06 2x1rA1 ALA 9 HA 0.04 0.27 1.12 -0.75 4.34 5.02 2x1rA1 ALA 9 HB3 0.05 -0.01 -0.08 -0.04 1.41 1.34 2x1rA1 ALA 10 H -0.21 0.76 0.32 -0.55 8.40 8.72 2x1rA1 ALA 10 HA -0.28 0.27 0.88 -0.75 4.34 4.45 2x1rA1 ALA 10 HB3 -1.01 -0.02 -0.06 -0.04 1.41 0.28 2x1rA1 ASN 11 H -0.06 0.78 0.29 -0.55 8.53 8.99 2x1rA1 ASN 11 HA -0.01 0.10 0.70 -0.75 4.76 4.79 2x1rA1 ASN 11 HB2 -0.06 0.01 -0.02 -0.04 2.88 2.77 2x1rA1 ASN 11 HB3 -0.10 -0.08 0.04 -0.04 2.79 2.61 2x1rA1 ASN 11 HD21 -0.60 -0.05 -0.12 -0.04 7.03 6.22 2x1rA1 ASN 11 HD22 -0.36 -0.06 -0.13 -0.04 7.74 7.14 2x1rA1 TRP 12 H 0.19 0.62 0.18 -0.55 7.97 8.41 2x1rA1 TRP 12 HA -0.06 0.08 0.58 -0.75 4.62 4.47 2x1rA1 TRP 12 HB2 -0.04 0.06 0.10 -0.04 3.23 3.31 2x1rA1 TRP 12 HB3 -0.02 0.10 0.33 -0.04 3.23 3.60 2x1rA1 TRP 12 HD1 0.06 -0.21 0.13 -0.04 7.22 7.16 2x1rA1 TRP 12 HE1 0.23 -0.02 0.05 -0.04 10.20 10.42 2x1rA1 TRP 12 HE3 -0.07 0.03 0.04 -0.04 7.59 7.55 2x1rA1 TRP 12 HZ2 -0.14 -0.00 0.08 -0.04 7.44 7.34 2x1rA1 TRP 12 HZ3 -0.09 0.07 -10.90 -0.04 7.13 -3.83 2x1rA1 TRP 12 HH2 -0.13 0.01 0.37 -0.04 7.19 7.40 2x1rA1 SER 20 HA -0.00 -0.05 0.28 -0.75 4.49 3.96 2x1rA1 SER 20 HB2 -0.01 0.10 0.08 -0.04 3.95 4.08 2x1rA1 SER 20 HB3 -0.03 0.01 0.11 -0.04 3.93 3.99 2x1rA1 LEU 21 H -0.10 0.17 0.13 -0.55 8.37 8.02 2x1rA1 LEU 21 HA -0.15 0.13 0.39 -0.75 4.35 3.97 2x1rA1 LEU 21 HB2 -0.50 0.02 0.08 -0.04 1.64 1.19 2x1rA1 LEU 21 HB3 -0.32 0.02 0.04 -0.04 1.64 1.34 2x1rA1 LEU 21 HG -0.97 -0.01 -0.03 -0.04 1.64 0.59 2x1rA1 LEU 21 HD13 -0.29 0.01 -0.11 -0.04 0.93 0.50 2x1rA1 LEU 21 HD23 -0.30 -0.00 -0.01 -0.04 0.89 0.53 2x1rA1 SER 22 H -0.10 0.06 -0.17 -0.55 8.46 7.70 2x1rA1 SER 22 HA -0.12 0.19 0.51 -0.75 4.49 4.32 2x1rA1 SER 22 HB2 -0.08 0.00 0.05 -0.04 3.95 3.88 2x1rA1 SER 22 HB3 -0.07 -0.00 0.01 -0.04 3.93 3.83 2x1rA1 GLU 23 H -0.09 0.11 -0.21 -0.55 8.60 7.86 2x1rA1 GLU 23 HA -0.09 0.13 0.46 -0.75 4.29 4.04 2x1rA1 GLU 23 HB2 -0.06 0.11 0.04 -0.04 2.09 2.14 2x1rA1 GLU 23 HB3 -0.06 0.03 0.03 -0.04 1.99 1.95 2x1rA1 GLU 23 HG2 -0.04 0.05 -0.01 -0.04 2.34 2.30 2x1rA1 GLU 23 HG3 -0.05 -0.13 -0.01 -0.04 2.34 2.11 2x1rA1 LEU 24 H -0.16 0.26 -0.31 -0.55 8.37 7.61 2x1rA1 LEU 24 HA -0.37 0.06 0.47 -0.75 4.35 3.76 2x1rA1 LEU 24 HB2 -0.22 0.06 0.06 -0.04 1.64 1.50 2x1rA1 LEU 24 HB3 -0.51 -0.01 -0.13 -0.04 1.64 0.94 2x1rA1 LEU 24 HG -0.09 0.13 -0.01 -0.04 1.64 1.63 2x1rA1 LEU 24 HD13 0.04 -0.03 -0.19 -0.04 0.93 0.71 2x1rA1 LEU 24 HD23 -0.12 -0.01 -0.18 -0.04 0.89 0.54 2x1rA1 ILE 25 H -0.24 0.39 -0.20 -0.55 8.25 7.64 2x1rA1 ILE 25 HA -0.23 0.02 0.40 -0.75 4.18 3.62 2x1rA1 ILE 25 HB -0.13 0.06 0.11 -0.04 1.89 1.89 2x1rA1 ILE 25 HG12 -0.08 -0.05 0.00 -0.04 1.49 1.32 2x1rA1 ILE 25 HG13 -0.17 0.25 0.13 -0.04 1.21 1.39 2x1rA1 ILE 25 HG23 -0.08 -0.01 -0.24 -0.04 0.93 0.56 2x1rA1 ILE 25 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.71 2x1rA1 ASP 26 H -0.14 0.44 -0.26 -0.55 8.40 7.90 2x1rA1 ASP 26 HA -0.07 0.05 0.39 -0.75 4.63 4.25 2x1rA1 ASP 26 HB2 -0.09 0.08 0.12 -0.04 2.71 2.78 2x1rA1 ASP 26 HB3 -0.05 -0.02 -0.03 -0.04 2.70 2.55 2x1rA1 LEU 27 H -0.19 0.37 -0.34 -0.55 8.37 7.65 2x1rA1 LEU 27 HA -0.02 0.03 0.36 -0.75 4.35 3.97 2x1rA1 LEU 27 HB2 -0.08 -0.02 0.11 -0.04 1.64 1.61 2x1rA1 LEU 27 HB3 -0.25 0.09 0.19 -0.04 1.64 1.62 2x1rA1 LEU 27 HG 0.13 0.03 -0.28 -0.04 1.64 1.48 2x1rA1 LEU 27 HD13 0.04 -0.01 0.01 -0.04 0.93 0.92 2x1rA1 LEU 27 HD23 0.04 -0.02 0.03 -0.04 0.89 0.89 2x1rA1 PHE 28 H -0.28 0.53 -0.08 -0.55 8.34 7.96 2x1rA1 PHE 28 HA -0.02 0.01 0.45 -0.75 4.62 4.30 2x1rA1 PHE 28 HB2 -0.33 0.06 0.12 -0.04 3.15 2.96 2x1rA1 PHE 28 HB3 -0.85 -0.00 -0.02 -0.04 3.06 2.15 2x1rA1 PHE 28 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.09 2x1rA1 PHE 28 HE2 0.14 -0.08 -0.12 -0.04 7.38 7.29 2x1rA1 PHE 28 HZ 0.19 -0.10 -0.10 -0.04 7.32 7.27 2x1rA1 ASN 29 H -0.01 0.63 -0.06 -0.55 8.53 8.54 2x1rA1 ASN 29 HA 0.06 -0.05 0.42 -0.75 4.76 4.43 2x1rA1 ASN 29 HB2 -0.03 0.13 0.16 -0.04 2.88 3.10 2x1rA1 ASN 29 HB3 -0.02 -0.02 -0.01 -0.04 2.79 2.70 2x1rA1 ASN 29 HD21 -0.04 0.46 0.22 -0.04 7.03 7.63 2x1rA1 ASN 29 HD22 -0.04 -0.06 -0.01 -0.04 7.74 7.58 2x1rA1 SER 30 H 0.04 0.32 -0.47 -0.55 8.46 7.81 2x1rA1 SER 30 HA 0.02 0.09 0.62 -0.75 4.49 4.46 2x1rA1 SER 30 HB2 0.02 -0.10 0.14 -0.04 3.95 3.96 2x1rA1 SER 30 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 2x1rA1 THR 31 H 0.17 0.53 -0.37 -0.55 8.28 8.06 2x1rA1 THR 31 HA 0.10 0.01 0.69 -0.75 4.39 4.43 2x1rA1 THR 31 HB 0.20 0.14 0.20 -0.04 4.32 4.81 2x1rA1 THR 31 HG23 0.10 -0.04 -0.20 -0.04 1.22 1.04 2x1rA1 SER 32 H 0.08 0.11 0.17 -0.55 8.46 8.28 2x1rA1 SER 32 HA 0.13 0.15 0.73 -0.75 4.49 4.74 2x1rA1 SER 32 HB2 0.05 -0.05 0.13 -0.04 3.95 4.03 2x1rA1 SER 32 HB3 0.05 -0.00 -0.06 -0.04 3.93 3.87 2x1rA1 ILE 33 H 0.15 0.25 0.08 -0.55 8.25 8.18 2x1rA1 ILE 33 HA 0.04 0.09 0.88 -0.75 4.18 4.44 2x1rA1 ILE 33 HB 0.01 0.03 0.10 -0.04 1.89 2.00 2x1rA1 ILE 33 HG12 -0.00 -0.00 -0.29 -0.04 1.49 1.15 2x1rA1 ILE 33 HG13 0.14 0.07 -0.43 -0.04 1.21 0.94 2x1rA1 ILE 33 HG23 -0.21 0.04 -0.17 -0.04 0.93 0.55 2x1rA1 ILE 33 HD13 -0.19 -0.01 -0.11 -0.04 0.88 0.52 2x1rA1 ASN 34 H 0.08 0.11 0.06 -0.55 8.53 8.22 2x1rA1 ASN 34 HA 0.03 0.09 0.34 -0.75 4.76 4.47 2x1rA1 ASN 34 HB2 0.08 -0.03 0.10 -0.04 2.88 2.99 2x1rA1 ASN 34 HB3 0.05 0.00 -0.01 -0.04 2.79 2.80 2x1rA1 ASN 34 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.97 2x1rA1 ASN 34 HD22 0.05 0.02 0.01 -0.04 7.74 7.77 2x1rA1 HIS 35 H 0.22 -0.01 -0.05 -0.55 8.41 8.02 2x1rA1 HIS 35 HA -0.00 0.10 0.49 -0.75 4.63 4.46 2x1rA1 HIS 35 HB2 -0.01 0.01 0.10 -0.04 3.26 3.32 2x1rA1 HIS 35 HB3 -0.02 -0.09 0.03 -0.04 3.20 3.08 2x1rA1 HIS 35 HD2 -0.06 0.18 -0.10 -0.04 6.97 6.94 2x1rA1 HIS 35 HE1 -0.11 0.03 -0.17 -0.04 7.75 7.45 2x1rA1 ASP 36 H 0.08 0.09 0.13 -0.55 8.40 8.15 2x1rA1 ASP 36 HA -0.09 0.10 0.59 -0.75 4.63 4.49 2x1rA1 ASP 36 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 2x1rA1 ASP 36 HB3 0.04 0.01 0.18 -0.04 2.70 2.89 2x1rA1 VAL 37 H -0.17 0.28 0.15 -0.55 8.24 7.95 2x1rA1 VAL 37 HA -0.07 0.22 0.51 -0.75 4.13 4.03 2x1rA1 VAL 37 HB -0.21 0.15 -0.17 -0.04 2.12 1.84 2x1rA1 VAL 37 HG13 -0.47 0.00 -0.21 -0.04 0.97 0.25 2x1rA1 VAL 37 HG23 -0.15 -0.01 -0.40 -0.04 0.95 0.35 2x1rA1 GLN 38 H -0.06 0.57 0.20 -0.55 8.47 8.63 2x1rA1 GLN 38 HA -0.17 0.18 0.90 -0.75 4.36 4.52 2x1rA1 GLN 38 HB2 0.00 -0.00 0.08 -0.04 2.15 2.19 2x1rA1 GLN 38 HB3 -0.04 -0.01 0.15 -0.04 2.02 2.08 2x1rA1 GLN 38 HG2 -0.22 -0.05 -0.11 -0.04 2.40 1.98 2x1rA1 GLN 38 HG3 -0.48 -0.04 -0.39 -0.04 2.39 1.44 2x1rA1 GLN 38 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 2x1rA1 GLN 38 HE22 0.10 -0.03 -0.02 -0.04 7.69 7.70 2x1rA1 CYS 39 H -0.39 0.76 0.36 -0.55 8.50 8.68 2x1rA1 CYS 39 HA -0.36 0.23 1.06 -0.75 4.58 4.76 2x1rA1 CYS 39 HB2 -1.56 0.01 -0.05 -0.04 2.97 1.33 2x1rA1 CYS 39 HB3 -1.23 -0.09 0.01 -0.04 2.97 1.62 2x1rA1 VAL 40 H -0.19 0.53 0.37 -0.55 8.24 8.40 2x1rA1 VAL 40 HA -0.30 0.34 1.00 -0.75 4.13 4.42 2x1rA1 VAL 40 HB -0.16 -0.14 -0.00 -0.04 2.12 1.78 2x1rA1 VAL 40 HG13 -0.14 -0.02 -0.33 -0.04 0.97 0.44 2x1rA1 VAL 40 HG23 -0.77 0.04 -0.40 -0.04 0.95 -0.22 2x1rA1 VAL 41 H -0.03 0.74 0.29 -0.55 8.24 8.69 2x1rA1 VAL 41 HA -0.04 0.13 1.05 -0.75 4.13 4.51 2x1rA1 VAL 41 HB 0.08 0.06 0.12 -0.04 2.12 2.34 2x1rA1 VAL 41 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 2x1rA1 VAL 41 HG23 0.22 -0.01 -0.13 -0.04 0.95 1.00 2x1rA1 ALA 42 H -0.00 0.74 0.24 -0.55 8.40 8.83 2x1rA1 ALA 42 HA 0.06 0.25 0.85 -0.75 4.34 4.75 2x1rA1 ALA 42 HB3 0.04 -0.03 -0.02 -0.04 1.41 1.37 2x1rA1 SER 43 H 0.07 0.73 0.33 -0.55 8.46 9.04 2x1rA1 SER 43 HA 0.15 0.04 0.91 -0.75 4.49 4.83 2x1rA1 SER 43 HB2 -0.08 0.03 -0.15 -0.04 3.95 3.71 2x1rA1 SER 43 HB3 -0.01 0.08 0.00 -0.04 3.93 3.97 2x1rA1 THR 44 H 0.39 0.09 0.15 -0.55 8.28 8.36 2x1rA1 THR 44 HA 0.15 0.15 0.67 -0.75 4.39 4.60 2x1rA1 THR 44 HB 0.33 0.12 0.12 -0.04 4.32 4.85 2x1rA1 THR 44 HG23 0.45 -0.03 0.02 -0.04 1.22 1.61 2x1rA1 PHE 45 H 0.20 0.19 0.20 -0.55 8.34 8.38 2x1rA1 PHE 45 HA -0.05 0.12 0.38 -0.75 4.62 4.32 2x1rA1 PHE 45 HB2 -0.04 0.04 0.21 -0.04 3.15 3.31 2x1rA1 PHE 45 HB3 -0.06 -0.02 0.13 -0.04 3.06 3.07 2x1rA1 PHE 45 HD2 -0.06 -0.01 -0.04 -0.04 7.28 7.13 2x1rA1 PHE 45 HE2 -0.07 0.04 -0.01 -0.04 7.38 7.30 2x1rA1 PHE 45 HZ -0.08 0.04 -0.01 -0.04 7.32 7.24 2x1rA1 VAL 46 H 0.03 0.06 -0.21 -0.55 8.24 7.57 2x1rA1 VAL 46 HA -0.14 0.12 0.30 -0.75 4.13 3.65 2x1rA1 VAL 46 HB -0.06 -0.02 0.09 -0.04 2.12 2.09 2x1rA1 VAL 46 HG13 -0.69 -0.01 -0.13 -0.04 0.97 0.11 2x1rA1 VAL 46 HG23 -0.16 0.02 0.07 -0.04 0.95 0.84 2x1rA1 HIS 47 H -0.15 0.44 -0.44 -0.55 8.41 7.71 2x1rA1 HIS 47 HA -0.18 0.21 0.93 -0.75 4.63 4.84 2x1rA1 HIS 47 HB2 -0.41 0.01 0.02 -0.04 3.26 2.85 2x1rA1 HIS 47 HB3 -0.42 -0.01 0.13 -0.04 3.20 2.86 2x1rA1 HIS 47 HD2 0.12 -0.07 0.00 -0.04 6.97 6.98 2x1rA1 HIS 47 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 2x1rA1 LEU 48 H -0.22 0.42 -0.12 -0.55 8.37 7.90 2x1rA1 LEU 48 HA -0.09 0.06 0.36 -0.75 4.35 3.93 2x1rA1 LEU 48 HB2 -0.42 0.16 0.21 -0.04 1.64 1.55 2x1rA1 LEU 48 HB3 -0.27 0.07 -0.05 -0.04 1.64 1.35 2x1rA1 LEU 48 HG -0.08 0.00 -0.20 -0.04 1.64 1.32 2x1rA1 LEU 48 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.79 2x1rA1 LEU 48 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2x1rA1 ALA 49 H -0.28 0.16 -0.06 -0.55 8.40 7.68 2x1rA1 ALA 49 HA 0.05 0.15 0.29 -0.75 4.34 4.07 2x1rA1 ALA 49 HB3 -0.14 0.02 0.05 -0.04 1.41 1.29 2x1rA1 MET 50 H -0.07 0.07 -0.31 -0.55 8.47 7.61 2x1rA1 MET 50 HA -0.02 0.09 0.42 -0.75 4.52 4.26 2x1rA1 MET 50 HB2 -0.05 0.00 0.04 -0.04 2.15 2.10 2x1rA1 MET 50 HB3 -0.04 -0.02 0.07 -0.04 2.03 2.00 2x1rA1 MET 50 HG2 -0.08 0.15 0.07 -0.04 2.63 2.72 2x1rA1 MET 50 HG3 -0.11 0.07 -0.32 -0.04 2.56 2.15 2x1rA1 MET 50 HE3 0.12 -0.00 0.04 -0.04 2.10 2.22 2x1rA1 THR 51 H -0.07 0.42 -0.19 -0.55 8.28 7.89 2x1rA1 THR 51 HA -0.08 -0.03 0.39 -0.75 4.39 3.91 2x1rA1 THR 51 HB -0.05 0.15 0.18 -0.04 4.32 4.57 2x1rA1 THR 51 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.05 2x1rA1 LYS 52 H 0.04 0.48 -0.09 -0.55 8.42 8.30 2x1rA1 LYS 52 HA 0.03 0.10 0.42 -0.75 4.32 4.11 2x1rA1 LYS 52 HB2 0.16 -0.06 0.06 -0.04 1.87 1.99 2x1rA1 LYS 52 HB3 0.20 0.03 0.06 -0.04 1.79 2.04 2x1rA1 LYS 52 HG2 -0.02 0.01 -0.12 -0.04 1.46 1.29 2x1rA1 LYS 52 HG3 0.03 0.02 0.08 -0.04 1.46 1.54 2x1rA1 LYS 52 HD2 0.15 -0.07 -0.06 -0.04 1.69 1.66 2x1rA1 LYS 52 HD3 -0.11 -0.04 -0.00 -0.04 1.68 1.48 2x1rA1 LYS 52 HE2 -0.23 0.26 0.19 -0.04 2.99 3.17 2x1rA1 LYS 52 HE3 -0.20 -0.08 0.03 -0.04 2.99 2.70 2x1rA1 GLU 53 H 0.03 0.32 -0.30 -0.55 8.60 8.10 2x1rA1 GLU 53 HA -0.01 0.05 0.45 -0.75 4.29 4.03 2x1rA1 GLU 53 HB2 0.02 -0.02 0.10 -0.04 2.09 2.16 2x1rA1 GLU 53 HB3 -0.00 0.05 0.19 -0.04 1.99 2.18 2x1rA1 GLU 53 HG2 -0.01 -0.11 -0.03 -0.04 2.34 2.16 2x1rA1 GLU 53 HG3 -0.02 0.02 -0.23 -0.04 2.34 2.07 2x1rA1 ARG 54 H -0.02 0.30 -0.28 -0.55 8.46 7.91 2x1rA1 ARG 54 HA -0.03 0.11 0.56 -0.75 4.34 4.22 2x1rA1 ARG 54 HB2 -0.06 0.04 0.09 -0.04 1.90 1.93 2x1rA1 ARG 54 HB3 -0.06 -0.11 -0.01 -0.04 1.80 1.59 2x1rA1 ARG 54 HG2 -0.04 -0.02 -0.15 -0.04 1.67 1.43 2x1rA1 ARG 54 HG3 -0.06 -0.07 -0.03 -0.04 1.67 1.47 2x1rA1 ARG 54 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.08 2x1rA1 ARG 54 HD3 -0.06 -0.11 -0.02 -0.04 3.22 2.99 2x1rA1 LEU 55 H -0.02 0.67 0.06 -0.55 8.37 8.53 2x1rA1 LEU 55 HA -0.05 -0.02 0.63 -0.75 4.35 4.15 2x1rA1 LEU 55 HB2 -0.03 -0.12 0.08 -0.04 1.64 1.53 2x1rA1 LEU 55 HB3 -0.00 0.12 0.14 -0.04 1.64 1.85 2x1rA1 LEU 55 HG -0.03 0.12 -0.20 -0.04 1.64 1.48 2x1rA1 LEU 55 HD13 -0.32 -0.04 -0.01 -0.04 0.93 0.52 2x1rA1 LEU 55 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.77 2x1rA1 SER 56 H -0.03 0.10 0.21 -0.55 8.46 8.20 2x1rA1 SER 56 HA 0.01 0.27 0.75 -0.75 4.49 4.77 2x1rA1 SER 56 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.97 2x1rA1 SER 56 HB3 -0.02 0.07 -0.10 -0.04 3.93 3.84 2x1rA1 HIS 57 H 0.03 -0.04 -0.02 -0.55 8.41 7.84 2x1rA1 HIS 57 HA 0.01 0.15 0.52 -0.75 4.63 4.56 2x1rA1 HIS 57 HB2 -0.15 -0.02 0.04 -0.04 3.26 3.10 2x1rA1 HIS 57 HB3 -0.15 -0.09 0.05 -0.04 3.20 2.97 2x1rA1 HIS 57 HD2 0.04 0.27 0.09 -0.04 6.97 7.32 2x1rA1 HIS 57 HE1 0.07 0.02 0.05 -0.04 7.75 7.85 2x1rA1 PRO 58 HA 0.10 0.19 0.31 -0.51 4.44 4.53 2x1rA1 PRO 58 HB2 0.05 0.01 0.06 -0.04 2.28 2.36 2x1rA1 PRO 58 HB3 0.03 0.03 0.15 -0.04 2.02 2.19 2x1rA1 PRO 58 HG2 0.02 0.01 0.07 -0.04 2.03 2.10 2x1rA1 PRO 58 HG3 -0.04 0.01 0.11 -0.04 2.03 2.08 2x1rA1 PRO 58 HD2 -0.39 0.05 0.26 -0.04 3.68 3.56 2x1rA1 PRO 58 HD3 -0.09 0.24 0.33 -0.04 3.65 4.09 2x1rA1 LYS 59 H 0.67 0.04 -0.27 -0.55 8.42 8.31 2x1rA1 LYS 59 HA 0.03 0.17 0.79 -0.75 4.32 4.55 2x1rA1 LYS 59 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 2x1rA1 LYS 59 HB3 -0.13 0.10 0.20 -0.04 1.79 1.91 2x1rA1 LYS 59 HG2 0.05 0.02 0.02 -0.04 1.46 1.50 2x1rA1 LYS 59 HG3 0.22 -0.07 0.02 -0.04 1.46 1.59 2x1rA1 LYS 59 HD2 0.05 -0.06 0.06 -0.04 1.69 1.70 2x1rA1 LYS 59 HD3 -0.08 0.06 0.09 -0.04 1.68 1.72 2x1rA1 LYS 59 HE2 0.01 -0.09 0.01 -0.04 2.99 2.88 2x1rA1 LYS 59 HE3 0.06 -0.07 0.05 -0.04 2.99 2.98 2x1rA1 PHE 60 H 0.37 0.38 -0.28 -0.55 8.34 8.25 2x1rA1 PHE 60 HA -0.16 0.23 0.89 -0.75 4.62 4.82 2x1rA1 PHE 60 HB2 -0.01 0.17 0.02 -0.04 3.15 3.28 2x1rA1 PHE 60 HB3 -0.07 -0.05 -0.18 -0.04 3.06 2.72 2x1rA1 PHE 60 HD2 -0.28 -0.06 -0.21 -0.04 7.28 6.70 2x1rA1 PHE 60 HE2 -0.66 0.00 -0.13 -0.04 7.38 6.56 2x1rA1 PHE 60 HZ -0.51 -0.04 -0.10 -0.04 7.32 6.63 2x1rA1 VAL 61 H -0.23 0.64 0.35 -0.55 8.24 8.46 2x1rA1 VAL 61 HA -0.02 0.24 0.78 -0.75 4.13 4.38 2x1rA1 VAL 61 HB -0.16 -0.03 0.09 -0.04 2.12 1.98 2x1rA1 VAL 61 HG13 -0.07 0.03 -0.13 -0.04 0.97 0.75 2x1rA1 VAL 61 HG23 -1.22 0.02 -0.13 -0.04 0.95 -0.43 2x1rA1 ILE 62 H 0.02 0.23 0.18 -0.55 8.25 8.14 2x1rA1 ILE 62 HA 0.02 0.17 0.89 -0.75 4.18 4.51 2x1rA1 ILE 62 HB 0.09 0.03 0.11 -0.04 1.89 2.08 2x1rA1 ILE 62 HG12 0.05 -0.02 -0.18 -0.04 1.49 1.29 2x1rA1 ILE 62 HG13 0.05 0.12 -0.01 -0.04 1.21 1.32 2x1rA1 ILE 62 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.87 2x1rA1 ILE 62 HD13 0.04 0.02 -0.20 -0.04 0.88 0.70 2x1rA1 ALA 63 H 0.06 0.65 0.35 -0.55 8.40 8.91 2x1rA1 ALA 63 HA 0.26 0.28 0.86 -0.75 4.34 4.99 2x1rA1 ALA 63 HB3 0.16 -0.03 -0.23 -0.04 1.41 1.26 2x1rA1 ALA 64 H 0.23 0.60 0.30 -0.55 8.40 8.99 2x1rA1 ALA 64 HA 0.10 0.19 0.86 -0.75 4.34 4.74 2x1rA1 ALA 64 HB3 0.13 -0.00 0.12 -0.04 1.41 1.62 2x1rA1 GLN 65 H 0.07 0.21 0.22 -0.55 8.47 8.42 2x1rA1 GLN 65 HA 0.01 0.23 1.01 -0.75 4.36 4.86 2x1rA1 GLN 65 HB2 0.03 -0.09 0.08 -0.04 2.15 2.13 2x1rA1 GLN 65 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 2x1rA1 GLN 65 HG2 0.02 0.03 -0.20 -0.04 2.40 2.21 2x1rA1 GLN 65 HG3 0.07 0.15 -0.51 -0.04 2.39 2.05 2x1rA1 GLN 65 HE21 0.04 0.16 -0.19 -0.04 6.97 6.95 2x1rA1 GLN 65 HE22 0.03 -0.01 -0.25 -0.04 7.69 7.42 2x1rA1 ASN 66 H -0.04 0.62 0.24 -0.55 8.53 8.80 2x1rA1 ASN 66 HA -0.08 0.02 0.36 -0.75 4.76 4.31 2x1rA1 ASN 66 HB2 -0.09 0.19 -0.38 -0.04 2.88 2.55 2x1rA1 ASN 66 HB3 -0.14 -0.01 0.07 -0.04 2.79 2.67 2x1rA1 ASN 66 HD21 -0.11 -0.05 -0.09 -0.04 7.03 6.74 2x1rA1 ASN 66 HD22 -0.12 0.04 -0.15 -0.04 7.74 7.47 2x1rA1 ALA 67 H -0.07 0.07 -0.51 -0.55 8.40 7.34 2x1rA1 ALA 67 HA -0.10 -0.04 0.46 -0.75 4.34 3.91 2x1rA1 ALA 67 HB3 -0.09 0.01 -0.02 -0.04 1.41 1.26 2x1rA1 GLY 68 H -0.09 -0.04 0.26 -0.55 8.43 8.00 2x1rA1 GLY 68 HA2 -0.09 0.26 0.81 -0.51 4.01 4.48 2x1rA1 GLY 68 HA3 -0.08 0.04 0.28 -0.51 4.01 3.75 2x1rA1 ASN 69 H -0.08 -0.05 0.15 -0.55 8.53 8.01 2x1rA1 ASN 69 HA -0.05 0.22 0.79 -0.75 4.76 4.97 2x1rA1 ASN 69 HB2 -0.06 0.10 0.10 -0.04 2.88 2.97 2x1rA1 ASN 69 HB3 -0.06 -0.07 0.17 -0.04 2.79 2.79 2x1rA1 ASN 69 HD21 -0.03 0.06 0.04 -0.04 7.03 7.06 2x1rA1 ASN 69 HD22 -0.04 0.08 0.05 -0.04 7.74 7.78 2x1rA1 ALA 70 H -0.03 0.23 0.17 -0.55 8.40 8.22 2x1rA1 ALA 70 HA -0.01 0.17 0.37 -0.75 4.34 4.11 2x1rA1 ALA 70 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2x1rA1 ASP 71 H -0.01 0.08 -0.09 -0.55 8.40 7.83 2x1rA1 ASP 71 HA 0.02 0.16 0.46 -0.75 4.63 4.52 2x1rA1 ASP 71 HB2 -0.01 -0.05 0.03 -0.04 2.71 2.63 2x1rA1 ASP 71 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2x1rA1 ALA 72 H -0.02 0.02 -0.41 -0.55 8.40 7.45 2x1rA1 ALA 72 HA 0.02 0.10 0.47 -0.75 4.34 4.18 2x1rA1 ALA 72 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2x1rA1 LEU 80 H -0.01 0.52 -0.10 -0.55 8.37 8.23 2x1rA1 LEU 80 HA 0.07 0.03 0.41 -0.75 4.35 4.09 2x1rA1 LEU 80 HB2 0.03 0.08 0.07 -0.04 1.64 1.78 2x1rA1 LEU 80 HB3 0.10 0.12 -0.06 -0.04 1.64 1.75 2x1rA1 LEU 80 HG -0.11 -0.05 -0.17 -0.04 1.64 1.28 2x1rA1 LEU 80 HD13 -0.11 0.03 -0.32 -0.04 0.93 0.49 2x1rA1 LEU 80 HD23 -0.53 0.03 -0.15 -0.04 0.89 0.20 2x1rA1 ALA 81 H 0.07 0.44 -0.15 -0.55 8.40 8.21 2x1rA1 ALA 81 HA 0.10 0.10 0.38 -0.75 4.34 4.17 2x1rA1 ALA 81 HB3 0.05 0.01 0.10 -0.04 1.41 1.54 2x1rA1 SER 82 H 0.08 0.47 -0.24 -0.55 8.46 8.22 2x1rA1 SER 82 HA 0.09 0.02 0.46 -0.75 4.49 4.31 2x1rA1 SER 82 HB2 0.07 -0.03 0.12 -0.04 3.95 4.07 2x1rA1 SER 82 HB3 0.09 0.05 0.18 -0.04 3.93 4.22 2x1rA1 LEU 83 H 0.17 0.52 -0.11 -0.55 8.37 8.41 2x1rA1 LEU 83 HA 0.18 -0.04 0.52 -0.75 4.35 4.25 2x1rA1 LEU 83 HB2 0.41 0.16 0.19 -0.04 1.64 2.37 2x1rA1 LEU 83 HB3 0.35 0.01 0.03 -0.04 1.64 1.98 2x1rA1 LEU 83 HG 0.19 0.11 0.07 -0.04 1.64 1.96 2x1rA1 LEU 83 HD13 0.12 -0.05 -0.07 -0.04 0.93 0.90 2x1rA1 LEU 83 HD23 0.15 -0.03 0.02 -0.04 0.89 0.99 2x1rA1 LYS 84 H 0.19 0.56 -0.05 -0.55 8.42 8.56 2x1rA1 LYS 84 HA -0.10 0.21 0.46 -0.75 4.32 4.14 2x1rA1 LYS 84 HB2 0.05 0.02 0.19 -0.04 1.87 2.09 2x1rA1 LYS 84 HB3 -0.05 -0.05 -0.00 -0.04 1.79 1.65 2x1rA1 LYS 84 HG2 -0.18 -0.07 0.02 -0.04 1.46 1.19 2x1rA1 LYS 84 HG3 -0.05 0.13 0.05 -0.04 1.46 1.55 2x1rA1 LYS 84 HD2 -0.45 0.02 0.01 -0.04 1.69 1.23 2x1rA1 LYS 84 HD3 -0.95 0.03 -0.11 -0.04 1.68 0.62 2x1rA1 LYS 84 HE2 -0.15 0.08 0.06 -0.04 2.99 2.94 2x1rA1 LYS 84 HE3 -0.13 -0.13 -0.01 -0.04 2.99 2.68 2x1rA1 ASP 85 H 0.08 0.55 -0.02 -0.55 8.40 8.45 2x1rA1 ASP 85 HA 0.03 -0.01 0.40 -0.75 4.63 4.30 2x1rA1 ASP 85 HB2 0.11 0.15 0.20 -0.04 2.71 3.12 2x1rA1 ASP 85 HB3 0.07 -0.08 0.02 -0.04 2.70 2.67 2x1rA1 PHE 86 H 0.22 0.38 -0.41 -0.55 8.34 7.97 2x1rA1 PHE 86 HA 0.00 0.03 0.48 -0.75 4.62 4.39 2x1rA1 PHE 86 HB2 0.02 -0.01 0.11 -0.04 3.15 3.23 2x1rA1 PHE 86 HB3 0.02 0.04 0.10 -0.04 3.06 3.18 2x1rA1 PHE 86 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 2x1rA1 PHE 86 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.26 2x1rA1 PHE 86 HZ -0.05 -0.03 0.03 -0.04 7.32 7.23 2x1rA1 GLY 87 H 0.05 0.63 -0.38 -0.55 8.43 8.19 2x1rA1 GLY 87 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 2x1rA1 GLY 87 HA3 -0.07 0.08 0.68 -0.51 4.01 4.19 2x1rA1 VAL 88 H 0.13 0.59 0.06 -0.55 8.24 8.48 2x1rA1 VAL 88 HA 0.13 0.13 0.96 -0.75 4.13 4.60 2x1rA1 VAL 88 HB 0.22 -0.03 0.05 -0.04 2.12 2.32 2x1rA1 VAL 88 HG13 0.27 0.00 -0.11 -0.04 0.97 1.10 2x1rA1 VAL 88 HG23 0.23 -0.01 -0.14 -0.04 0.95 0.99 2x1rA1 ASN 89 H 0.16 0.18 0.21 -0.55 8.53 8.54 2x1rA1 ASN 89 HA -0.50 0.26 0.90 -0.75 4.76 4.67 2x1rA1 ASN 89 HB2 0.19 -0.01 0.05 -0.04 2.88 3.07 2x1rA1 ASN 89 HB3 -0.11 0.06 0.18 -0.04 2.79 2.87 2x1rA1 ASN 89 HD21 0.00 0.00 -0.09 -0.04 7.03 6.91 2x1rA1 ASN 89 HD22 0.08 -0.00 0.01 -0.04 7.74 7.79 2x1rA1 TRP 90 H 0.40 0.14 0.19 -0.55 7.97 8.16 2x1rA1 TRP 90 HA 0.17 0.40 1.02 -0.75 4.62 5.46 2x1rA1 TRP 90 HB2 0.08 0.11 -0.04 -0.04 3.23 3.34 2x1rA1 TRP 90 HB3 0.08 -0.08 -0.11 -0.04 3.23 3.09 2x1rA1 TRP 90 HD1 0.02 -0.11 -0.24 -0.04 7.22 6.85 2x1rA1 TRP 90 HE1 0.01 0.04 -0.08 -0.04 10.20 10.13 2x1rA1 TRP 90 HE3 0.05 -0.09 -0.22 -0.04 7.59 7.29 2x1rA1 TRP 90 HZ2 0.02 0.04 -0.09 -0.04 7.44 7.36 2x1rA1 TRP 90 HZ3 0.04 -0.04 -0.23 -0.04 7.13 6.85 2x1rA1 TRP 90 HH2 0.03 0.06 -0.14 -0.04 7.19 7.09 2x1rA1 ILE 91 H 0.27 0.55 0.28 -0.55 8.25 8.80 2x1rA1 ILE 91 HA 0.18 0.16 0.72 -0.75 4.18 4.48 2x1rA1 ILE 91 HB 0.01 0.09 -0.36 -0.04 1.89 1.58 2x1rA1 ILE 91 HG12 -0.05 0.03 -0.30 -0.04 1.49 1.13 2x1rA1 ILE 91 HG13 -0.01 -0.13 -0.39 -0.04 1.21 0.64 2x1rA1 ILE 91 HG23 -0.12 0.03 -0.23 -0.04 0.93 0.57 2x1rA1 ILE 91 HD13 -0.28 -0.03 -0.18 -0.04 0.88 0.35 2x1rA1 VAL 92 H 0.07 0.57 0.31 -0.55 8.24 8.65 2x1rA1 VAL 92 HA 0.08 0.33 1.03 -0.75 4.13 4.81 2x1rA1 VAL 92 HB 0.03 -0.11 0.12 -0.04 2.12 2.11 2x1rA1 VAL 92 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 2x1rA1 VAL 92 HG23 0.10 0.03 -0.11 -0.04 0.95 0.92 2x1rA1 LEU 93 H 0.02 0.79 0.34 -0.55 8.37 8.97 2x1rA1 LEU 93 HA -0.02 -0.00 0.92 -0.75 4.35 4.49 2x1rA1 LEU 93 HB2 -0.04 0.08 -0.07 -0.04 1.64 1.57 2x1rA1 LEU 93 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.52 2x1rA1 LEU 93 HG -0.06 -0.07 -0.71 -0.04 1.64 0.76 2x1rA1 LEU 93 HD13 -0.11 0.02 -0.36 -0.04 0.93 0.44 2x1rA1 LEU 93 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.68 2x1rA1 GLY 94 H -0.02 0.13 0.15 -0.55 8.43 8.14 2x1rA1 GLY 94 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 2x1rA1 GLY 94 HA3 -0.01 0.22 0.40 -0.51 4.01 4.11 2x1rA1 HIS 95 H 0.09 -0.00 -0.25 -0.55 8.41 7.71 2x1rA1 HIS 95 HA -0.03 0.13 0.23 -0.75 4.63 4.21 2x1rA1 HIS 95 HB2 -0.03 0.08 -0.06 -0.04 3.26 3.21 2x1rA1 HIS 95 HB3 -0.05 -0.09 -0.07 -0.04 3.20 2.94 2x1rA1 HIS 95 HD2 -0.02 0.10 -0.10 -0.04 6.97 6.90 2x1rA1 HIS 95 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.64 2x1rA1 SER 96 H -0.66 0.17 0.07 -0.55 8.46 7.49 2x1rA1 SER 96 HA -0.01 0.15 0.23 -0.75 4.49 4.11 2x1rA1 SER 96 HB2 0.32 0.01 -0.01 -0.04 3.95 4.23 2x1rA1 SER 96 HB3 -0.13 0.11 0.07 -0.04 3.93 3.93 2x1rA1 GLU 97 H -0.01 0.12 -0.14 -0.55 8.60 8.03 2x1rA1 GLU 97 HA -1.87 0.04 0.30 -0.75 4.29 2.00 2x1rA1 GLU 97 HB2 -0.88 0.04 0.06 -0.04 2.09 1.27 2x1rA1 GLU 97 HB3 -0.24 0.03 0.05 -0.04 1.99 1.80 2x1rA1 GLU 97 HG2 0.04 0.03 -0.30 -0.04 2.34 2.07 2x1rA1 GLU 97 HG3 -0.05 0.07 -0.07 -0.04 2.34 2.24 2x1rA1 ARG 98 H -0.05 0.32 -0.31 -0.55 8.46 7.87 2x1rA1 ARG 98 HA 0.09 0.00 0.44 -0.75 4.34 4.11 2x1rA1 ARG 98 HB2 -0.02 0.26 -0.10 -0.04 1.90 2.00 2x1rA1 ARG 98 HB3 -0.04 -0.02 -0.04 -0.04 1.80 1.67 2x1rA1 ARG 98 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 2x1rA1 ARG 98 HG3 -0.05 -0.14 0.02 -0.04 1.67 1.46 2x1rA1 ARG 98 HD2 -0.20 0.05 0.01 -0.04 3.22 3.03 2x1rA1 ARG 98 HD3 -0.23 0.01 0.05 -0.04 3.22 3.01 2x1rA1 ARG 99 H -0.05 0.45 -0.28 -0.55 8.46 8.03 2x1rA1 ARG 99 HA 0.02 0.26 0.61 -0.75 4.34 4.48 2x1rA1 ARG 99 HB2 0.09 0.02 0.10 -0.04 1.90 2.07 2x1rA1 ARG 99 HB3 0.06 -0.04 0.00 -0.04 1.80 1.78 2x1rA1 ARG 99 HG2 0.01 0.10 -0.08 -0.04 1.67 1.66 2x1rA1 ARG 99 HG3 0.00 -0.05 -0.14 -0.04 1.67 1.45 2x1rA1 ARG 99 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 2x1rA1 ARG 99 HD3 0.03 -0.09 -0.02 -0.04 3.22 3.10 2x1rA1 TRP 100 H -0.05 0.39 0.08 -0.55 7.97 7.84 2x1rA1 TRP 100 HA 0.03 0.16 0.39 -0.75 4.62 4.44 2x1rA1 TRP 100 HB2 0.03 0.00 0.08 -0.04 3.23 3.30 2x1rA1 TRP 100 HB3 0.02 -0.04 0.03 -0.04 3.23 3.19 2x1rA1 TRP 100 HD1 -0.01 -0.00 -0.17 -0.04 7.22 7.00 2x1rA1 TRP 100 HE1 -0.01 -0.05 -0.14 -0.04 10.20 9.96 2x1rA1 TRP 100 HE3 0.10 0.06 -0.44 -0.04 7.59 7.27 2x1rA1 TRP 100 HZ2 -0.01 -0.00 -0.05 -0.04 7.44 7.34 2x1rA1 TRP 100 HZ3 0.15 0.03 -0.06 -0.04 7.13 7.21 2x1rA1 TRP 100 HH2 -0.06 0.02 -0.04 -0.04 7.19 7.08 2x1rA1 TYR 101 H -0.39 0.39 -0.11 -0.55 8.29 7.63 2x1rA1 TYR 101 HA -0.06 0.21 0.95 -0.75 4.56 4.91 2x1rA1 TYR 101 HB2 -1.38 -0.07 -0.00 -0.04 3.06 1.57 2x1rA1 TYR 101 HB3 -0.90 0.04 0.16 -0.04 2.98 2.23 2x1rA1 TYR 101 HD2 -0.90 -0.01 -0.08 -0.04 7.15 6.12 2x1rA1 TYR 101 HE2 -0.34 -0.01 -0.04 -0.04 6.85 6.42 2x1rA1 TYR 102 H 0.02 0.33 0.12 -0.55 8.29 8.22 2x1rA1 TYR 102 HA -0.14 0.09 0.38 -0.75 4.56 4.13 2x1rA1 TYR 102 HB2 -0.07 0.05 0.20 -0.04 3.06 3.20 2x1rA1 TYR 102 HB3 -0.05 -0.01 0.08 -0.04 2.98 2.97 2x1rA1 TYR 102 HD2 -0.06 0.05 -0.12 -0.04 7.15 6.99 2x1rA1 TYR 102 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.66 2x1rA1 GLY 103 H 0.01 0.15 -0.35 -0.55 8.43 7.69 2x1rA1 GLY 103 HA2 0.00 0.08 0.17 -0.51 4.01 3.76 2x1rA1 GLY 103 HA3 -0.01 0.10 0.44 -0.51 4.01 4.03 2x1rA1 GLU 104 H 0.03 0.51 0.03 -0.55 8.60 8.63 2x1rA1 GLU 104 HA -0.00 0.01 0.60 -0.75 4.29 4.14 2x1rA1 GLU 104 HB2 -0.01 -0.05 -0.11 -0.04 2.09 1.88 2x1rA1 GLU 104 HB3 -0.02 -0.04 -0.07 -0.04 1.99 1.81 2x1rA1 GLU 104 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.26 2x1rA1 GLU 104 HG3 0.00 0.07 -0.03 -0.04 2.34 2.34 2x1rA1 THR 105 H -0.00 0.09 0.23 -0.55 8.28 8.05 2x1rA1 THR 105 HA 0.01 0.21 0.52 -0.75 4.39 4.37 2x1rA1 THR 105 HB 0.00 -0.06 0.20 -0.04 4.32 4.42 2x1rA1 THR 105 HG23 0.00 0.08 0.09 -0.04 1.22 1.35 2x1rA1 ASN 106 H 0.00 0.20 0.16 -0.55 8.53 8.35 2x1rA1 ASN 106 HA -0.01 0.14 0.46 -0.75 4.76 4.59 2x1rA1 ASN 106 HB2 0.00 -0.04 0.13 -0.04 2.88 2.93 2x1rA1 ASN 106 HB3 -0.01 0.11 0.04 -0.04 2.79 2.89 2x1rA1 ASN 106 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 2x1rA1 ASN 106 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.69 2x1rA1 GLU 107 H -0.00 0.05 -0.18 -0.55 8.60 7.92 2x1rA1 GLU 107 HA -0.00 0.20 0.42 -0.75 4.29 4.15 2x1rA1 GLU 107 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 2x1rA1 GLU 107 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.00 2x1rA1 GLU 107 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 2x1rA1 GLU 107 HG3 0.01 0.10 -0.01 -0.04 2.34 2.40 2x1rA1 ILE 108 H -0.01 0.00 -0.19 -0.55 8.25 7.51 2x1rA1 ILE 108 HA -0.02 0.10 0.48 -0.75 4.18 3.99 2x1rA1 ILE 108 HB -0.01 -0.05 0.16 -0.04 1.89 1.94 2x1rA1 ILE 108 HG12 -0.02 0.06 0.05 -0.04 1.49 1.55 2x1rA1 ILE 108 HG13 -0.01 -0.07 0.07 -0.04 1.21 1.16 2x1rA1 ILE 108 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.76 2x1rA1 ILE 108 HD13 -0.01 0.00 0.09 -0.04 0.88 0.92 2x1rA1 VAL 109 H -0.02 0.59 -0.24 -0.55 8.24 8.03 2x1rA1 VAL 109 HA -0.04 -0.02 0.39 -0.75 4.13 3.71 2x1rA1 VAL 109 HB -0.02 0.13 0.06 -0.04 2.12 2.25 2x1rA1 VAL 109 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.72 2x1rA1 VAL 109 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 2x1rA1 ALA 110 H -0.03 0.45 -0.25 -0.55 8.40 8.02 2x1rA1 ALA 110 HA -0.05 0.01 0.35 -0.75 4.34 3.90 2x1rA1 ALA 110 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.30 2x1rA1 ASP 111 H -0.03 0.58 -0.16 -0.55 8.40 8.24 2x1rA1 ASP 111 HA -0.03 0.06 0.54 -0.75 4.63 4.44 2x1rA1 ASP 111 HB2 -0.03 0.05 0.16 -0.04 2.71 2.85 2x1rA1 ASP 111 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.60 2x1rA1 LYS 112 H -0.05 0.51 -0.18 -0.55 8.42 8.15 2x1rA1 LYS 112 HA -0.07 0.01 0.49 -0.75 4.32 3.99 2x1rA1 LYS 112 HB2 -0.06 0.10 0.16 -0.04 1.87 2.03 2x1rA1 LYS 112 HB3 -0.09 -0.02 -0.05 -0.04 1.79 1.59 2x1rA1 LYS 112 HG2 -0.07 -0.04 0.06 -0.04 1.46 1.36 2x1rA1 LYS 112 HG3 -0.06 0.12 0.04 -0.04 1.46 1.52 2x1rA1 LYS 112 HD2 -0.06 -0.10 -0.07 -0.04 1.69 1.42 2x1rA1 LYS 112 HD3 -0.08 0.04 -0.16 -0.04 1.68 1.43 2x1rA1 LYS 112 HE2 -0.08 -0.08 -0.06 -0.04 2.99 2.74 2x1rA1 LYS 112 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.81 2x1rA1 VAL 113 H -0.07 0.51 -0.21 -0.55 8.24 7.92 2x1rA1 VAL 113 HA -0.10 0.00 0.37 -0.75 4.13 3.65 2x1rA1 VAL 113 HB -0.10 0.13 0.10 -0.04 2.12 2.21 2x1rA1 VAL 113 HG13 -0.17 0.00 -0.22 -0.04 0.97 0.54 2x1rA1 VAL 113 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.74 2x1rA1 ALA 114 H -0.07 0.49 -0.14 -0.55 8.40 8.13 2x1rA1 ALA 114 HA -0.09 0.05 0.39 -0.75 4.34 3.94 2x1rA1 ALA 114 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 2x1rA1 ALA 115 H -0.06 0.53 -0.16 -0.55 8.40 8.16 2x1rA1 ALA 115 HA -0.03 0.00 0.42 -0.75 4.34 3.98 2x1rA1 ALA 115 HB3 -0.06 0.00 0.04 -0.04 1.41 1.35 2x1rA1 ALA 116 H -0.11 0.57 -0.19 -0.55 8.40 8.13 2x1rA1 ALA 116 HA -0.18 -0.03 0.35 -0.75 4.34 3.72 2x1rA1 ALA 116 HB3 -0.23 0.02 -0.05 -0.04 1.41 1.11 2x1rA1 VAL 117 H -0.06 0.54 -0.22 -0.55 8.24 7.95 2x1rA1 VAL 117 HA -0.01 0.21 0.43 -0.75 4.13 4.01 2x1rA1 VAL 117 HB -0.08 0.06 0.13 -0.04 2.12 2.20 2x1rA1 VAL 117 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.80 2x1rA1 VAL 117 HG23 -0.14 0.06 -0.02 -0.04 0.95 0.81 2x1rA1 ALA 118 H -0.02 0.54 -0.15 -0.55 8.40 8.23 2x1rA1 ALA 118 HA -0.00 0.01 0.45 -0.75 4.34 4.04 2x1rA1 ALA 118 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2x1rA1 SER 119 H 0.08 0.41 -0.38 -0.55 8.46 8.02 2x1rA1 SER 119 HA 0.07 0.06 0.64 -0.75 4.49 4.50 2x1rA1 SER 119 HB2 0.29 0.07 0.04 -0.04 3.95 4.30 2x1rA1 SER 119 HB3 0.23 -0.07 0.07 -0.04 3.93 4.12 2x1rA1 GLY 120 H 0.05 0.41 -0.61 -0.55 8.43 7.73 2x1rA1 GLY 120 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 2x1rA1 GLY 120 HA3 -0.06 -0.01 0.37 -0.51 4.01 3.80 2x1rA1 PHE 121 H 0.20 0.38 -0.03 -0.55 8.34 8.34 2x1rA1 PHE 121 HA -0.11 0.27 0.82 -0.75 4.62 4.85 2x1rA1 PHE 121 HB2 -0.08 -0.01 -0.30 -0.04 3.15 2.72 2x1rA1 PHE 121 HB3 -0.10 0.02 -0.33 -0.04 3.06 2.61 2x1rA1 PHE 121 HD2 -0.00 0.03 -0.45 -0.04 7.28 6.81 2x1rA1 PHE 121 HE2 0.04 -0.07 -0.19 -0.04 7.38 7.12 2x1rA1 PHE 121 HZ 0.05 -0.10 -0.03 -0.04 7.32 7.20 2x1rA1 MET 122 H -0.39 0.63 0.36 -0.55 8.47 8.53 2x1rA1 MET 122 HA -0.40 0.26 0.87 -0.75 4.52 4.50 2x1rA1 MET 122 HB2 -2.18 -0.11 0.15 -0.04 2.15 -0.02 2x1rA1 MET 122 HB3 -1.70 -0.01 -0.06 -0.04 2.03 0.22 2x1rA1 MET 122 HG2 -0.58 0.03 0.04 -0.04 2.63 2.08 2x1rA1 MET 122 HG3 -1.07 -0.06 -0.01 -0.04 2.56 1.39 2x1rA1 MET 122 HE3 -0.37 0.01 -0.10 -0.04 2.10 1.60 2x1rA1 VAL 123 H -0.25 0.88 0.32 -0.55 8.24 8.64 2x1rA1 VAL 123 HA -0.03 0.20 1.05 -0.75 4.13 4.60 2x1rA1 VAL 123 HB -0.13 0.02 0.04 -0.04 2.12 2.02 2x1rA1 VAL 123 HG13 -0.07 -0.05 -0.33 -0.04 0.97 0.48 2x1rA1 VAL 123 HG23 -0.08 0.04 -0.35 -0.04 0.95 0.53 2x1rA1 ILE 124 H 0.10 0.55 0.28 -0.55 8.25 8.63 2x1rA1 ILE 124 HA 0.09 0.30 0.93 -0.75 4.18 4.75 2x1rA1 ILE 124 HB 0.16 -0.12 0.14 -0.04 1.89 2.03 2x1rA1 ILE 124 HG12 0.32 0.10 -0.18 -0.04 1.49 1.69 2x1rA1 ILE 124 HG13 0.44 0.02 -0.20 -0.04 1.21 1.42 2x1rA1 ILE 124 HG23 0.12 -0.02 -0.29 -0.04 0.93 0.70 2x1rA1 ILE 124 HD13 0.26 -0.01 -0.20 -0.04 0.88 0.89 2x1rA1 ALA 125 H 0.02 0.83 0.27 -0.55 8.40 8.96 2x1rA1 ALA 125 HA -0.00 0.15 0.92 -0.75 4.34 4.65 2x1rA1 ALA 125 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 2x1rA1 CYS 126 H 0.01 0.55 0.28 -0.55 8.50 8.79 2x1rA1 CYS 126 HA -0.00 0.26 0.83 -0.75 4.58 4.91 2x1rA1 CYS 126 HB2 -0.01 -0.01 -0.41 -0.04 2.97 2.50 2x1rA1 CYS 126 HB3 -0.07 -0.01 -0.05 -0.04 2.97 2.79 2x1rA1 ILE 127 H -0.02 0.68 0.42 -0.55 8.25 8.77 2x1rA1 ILE 127 HA -0.02 0.16 0.75 -0.75 4.18 4.32 2x1rA1 ILE 127 HB 0.02 -0.11 0.13 -0.04 1.89 1.88 2x1rA1 ILE 127 HG12 0.04 0.12 -0.07 -0.04 1.49 1.54 2x1rA1 ILE 127 HG13 0.15 -0.12 -0.18 -0.04 1.21 1.03 2x1rA1 ILE 127 HG23 -0.02 0.02 -0.28 -0.04 0.93 0.61 2x1rA1 ILE 127 HD13 0.00 0.01 -0.10 -0.04 0.88 0.76 2x1rA1 GLY 128 H 0.01 0.20 0.14 -0.55 8.43 8.23 2x1rA1 GLY 128 HA2 0.07 -0.04 0.24 -0.51 4.01 3.77 2x1rA1 GLY 128 HA3 -0.19 0.41 0.70 -0.51 4.01 4.42 2x1rA1 GLU 129 H 0.09 0.12 0.16 -0.55 8.60 8.43 2x1rA1 GLU 129 HA 0.08 0.20 0.70 -0.75 4.29 4.52 2x1rA1 GLU 129 HB2 0.13 -0.03 0.05 -0.04 2.09 2.20 2x1rA1 GLU 129 HB3 0.16 0.06 0.08 -0.04 1.99 2.25 2x1rA1 GLU 129 HG2 0.34 0.16 -0.30 -0.04 2.34 2.50 2x1rA1 GLU 129 HG3 0.24 -0.02 -0.11 -0.04 2.34 2.40 2x1rA1 THR 130 H 0.10 0.14 0.18 -0.55 8.28 8.14 2x1rA1 THR 130 HA 0.12 0.15 0.69 -0.75 4.39 4.60 2x1rA1 THR 130 HB 0.04 0.01 0.19 -0.04 4.32 4.52 2x1rA1 THR 130 HG23 0.05 0.06 0.07 -0.04 1.22 1.36 2x1rA1 LEU 131 H 0.15 0.24 0.16 -0.55 8.37 8.37 2x1rA1 LEU 131 HA 0.01 0.11 0.46 -0.75 4.35 4.18 2x1rA1 LEU 131 HB2 0.11 0.06 0.15 -0.04 1.64 1.91 2x1rA1 LEU 131 HB3 0.01 -0.01 0.16 -0.04 1.64 1.76 2x1rA1 LEU 131 HG -0.09 -0.01 -0.24 -0.04 1.64 1.26 2x1rA1 LEU 131 HD13 -0.26 0.01 0.04 -0.04 0.93 0.68 2x1rA1 LEU 131 HD23 -0.04 0.03 -0.00 -0.04 0.89 0.83 2x1rA1 GLN 132 H 0.02 0.10 -0.09 -0.55 8.47 7.96 2x1rA1 GLN 132 HA -0.02 0.15 0.37 -0.75 4.36 4.10 2x1rA1 GLN 132 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 2x1rA1 GLN 132 HB3 -0.00 0.09 -0.04 -0.04 2.02 2.03 2x1rA1 GLN 132 HG2 -0.01 0.09 0.01 -0.04 2.40 2.45 2x1rA1 GLN 132 HG3 -0.02 0.06 0.01 -0.04 2.39 2.40 2x1rA1 GLN 132 HE21 -0.03 0.03 0.01 -0.04 6.97 6.93 2x1rA1 GLN 132 HE22 -0.03 0.08 -0.01 -0.04 7.69 7.69 2x1rA1 GLU 133 H 0.05 -0.01 -0.28 -0.55 8.60 7.82 2x1rA1 GLU 133 HA 0.04 0.14 0.42 -0.75 4.29 4.13 2x1rA1 GLU 133 HB2 0.10 -0.05 0.08 -0.04 2.09 2.17 2x1rA1 GLU 133 HB3 0.08 0.04 -0.17 -0.04 1.99 1.89 2x1rA1 GLU 133 HG2 0.04 0.11 0.00 -0.04 2.34 2.45 2x1rA1 GLU 133 HG3 0.04 -0.02 -0.00 -0.04 2.34 2.33 2x1rA1 ARG 134 H 0.10 0.50 -0.25 -0.55 8.46 8.25 2x1rA1 ARG 134 HA 0.10 -0.06 0.47 -0.75 4.34 4.09 2x1rA1 ARG 134 HB2 0.33 -0.06 0.05 -0.04 1.90 2.17 2x1rA1 ARG 134 HB3 -0.08 0.14 0.19 -0.04 1.80 2.00 2x1rA1 ARG 134 HG2 -0.52 -0.01 -0.03 -0.04 1.67 1.07 2x1rA1 ARG 134 HG3 -0.21 0.08 -0.26 -0.04 1.67 1.24 2x1rA1 ARG 134 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 2x1rA1 ARG 134 HD3 0.07 -0.05 0.06 -0.04 3.22 3.26 2x1rA1 GLU 135 H -0.06 0.54 -0.03 -0.55 8.60 8.50 2x1rA1 GLU 135 HA -0.08 0.05 0.35 -0.75 4.29 3.85 2x1rA1 GLU 135 HB2 -0.05 0.01 0.15 -0.04 2.09 2.15 2x1rA1 GLU 135 HB3 -0.06 0.02 0.02 -0.04 1.99 1.92 2x1rA1 GLU 135 HG2 -0.14 -0.00 0.04 -0.04 2.34 2.20 2x1rA1 GLU 135 HG3 -0.18 0.06 0.10 -0.04 2.34 2.28 2x1rA1 SER 136 H -0.01 0.42 -0.25 -0.55 8.46 8.07 2x1rA1 SER 136 HA -0.01 0.14 0.60 -0.75 4.49 4.47 2x1rA1 SER 136 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 2x1rA1 SER 136 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 2x1rA1 GLY 137 H 0.00 0.42 -0.59 -0.55 8.43 7.71 2x1rA1 GLY 137 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 2x1rA1 GLY 137 HA3 0.01 0.09 0.38 -0.51 4.01 3.98 2x1rA1 ARG 138 H 0.03 0.62 -0.10 -0.55 8.46 8.46 2x1rA1 ARG 138 HA 0.03 0.21 0.89 -0.75 4.34 4.71 2x1rA1 ARG 138 HB2 0.03 -0.00 0.08 -0.04 1.90 1.96 2x1rA1 ARG 138 HB3 0.03 -0.12 0.16 -0.04 1.80 1.83 2x1rA1 ARG 138 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 2x1rA1 ARG 138 HG3 0.02 0.19 -0.21 -0.04 1.67 1.63 2x1rA1 ARG 138 HD2 0.02 -0.06 -0.00 -0.04 3.22 3.14 2x1rA1 ARG 138 HD3 0.01 0.06 -0.02 -0.04 3.22 3.23 2x1rA1 THR 139 H 0.06 0.24 -0.29 -0.55 8.28 7.74 2x1rA1 THR 139 HA 0.11 -0.04 0.24 -0.75 4.39 3.94 2x1rA1 THR 139 HB 0.08 0.07 0.03 -0.04 4.32 4.46 2x1rA1 THR 139 HG23 0.15 0.00 -0.13 -0.04 1.22 1.19 2x1rA1 ALA 140 H 0.04 0.19 -0.23 -0.55 8.40 7.85 2x1rA1 ALA 140 HA 0.00 0.09 0.28 -0.75 4.34 3.96 2x1rA1 ALA 140 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2x1rA1 VAL 141 H 0.02 0.13 -0.13 -0.55 8.24 7.71 2x1rA1 VAL 141 HA 0.01 0.09 0.31 -0.75 4.13 3.77 2x1rA1 VAL 141 HB 0.02 0.03 0.08 -0.04 2.12 2.22 2x1rA1 VAL 141 HG13 0.02 0.01 -0.08 -0.04 0.97 0.87 2x1rA1 VAL 141 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2x1rA1 VAL 142 H 0.02 0.44 -0.29 -0.55 8.24 7.86 2x1rA1 VAL 142 HA 0.01 0.06 0.39 -0.75 4.13 3.83 2x1rA1 VAL 142 HB 0.05 0.04 0.12 -0.04 2.12 2.29 2x1rA1 VAL 142 HG13 0.04 -0.04 -0.14 -0.04 0.97 0.79 2x1rA1 VAL 142 HG23 0.04 0.02 0.03 -0.04 0.95 1.00 2x1rA1 VAL 143 H 0.02 0.62 0.02 -0.55 8.24 8.34 2x1rA1 VAL 143 HA -0.00 -0.04 0.33 -0.75 4.13 3.67 2x1rA1 VAL 143 HB 0.02 0.01 0.01 -0.04 2.12 2.11 2x1rA1 VAL 143 HG13 0.17 -0.01 0.01 -0.04 0.97 1.10 2x1rA1 VAL 143 HG23 -0.05 0.10 0.01 -0.04 0.95 0.97 2x1rA1 LEU 144 H -0.10 0.60 -0.21 -0.55 8.37 8.11 2x1rA1 LEU 144 HA -0.48 0.05 0.47 -0.75 4.35 3.64 2x1rA1 LEU 144 HB2 -0.13 0.07 0.05 -0.04 1.64 1.59 2x1rA1 LEU 144 HB3 -0.45 -0.01 0.01 -0.04 1.64 1.14 2x1rA1 LEU 144 HG -0.10 0.09 0.02 -0.04 1.64 1.62 2x1rA1 LEU 144 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 2x1rA1 LEU 144 HD23 -0.33 0.00 -0.11 -0.04 0.89 0.42 2x1rA1 THR 145 H -0.09 0.52 -0.14 -0.55 8.28 8.02 2x1rA1 THR 145 HA -0.06 0.04 0.52 -0.75 4.39 4.13 2x1rA1 THR 145 HB -0.03 0.11 0.23 -0.04 4.32 4.59 2x1rA1 THR 145 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.07 2x1rA1 GLN 146 H -0.08 0.48 -0.17 -0.55 8.47 8.16 2x1rA1 GLN 146 HA -0.04 -0.03 0.47 -0.75 4.36 4.01 2x1rA1 GLN 146 HB2 -0.05 0.14 0.20 -0.04 2.15 2.39 2x1rA1 GLN 146 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 2x1rA1 GLN 146 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.35 2x1rA1 GLN 146 HG3 -0.01 0.18 0.08 -0.04 2.39 2.60 2x1rA1 GLN 146 HE21 0.03 0.23 0.07 -0.04 6.97 7.26 2x1rA1 GLN 146 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2x1rA1 ILE 147 H -0.22 0.49 -0.08 -0.55 8.25 7.89 2x1rA1 ILE 147 HA -0.08 0.06 0.49 -0.75 4.18 3.89 2x1rA1 ILE 147 HB -0.17 0.01 0.06 -0.04 1.89 1.74 2x1rA1 ILE 147 HG12 0.12 -0.00 -0.10 -0.04 1.49 1.47 2x1rA1 ILE 147 HG13 0.09 -0.02 0.00 -0.04 1.21 1.24 2x1rA1 ILE 147 HG23 -0.97 0.01 -0.01 -0.04 0.93 -0.08 2x1rA1 ILE 147 HD13 0.17 0.01 -0.08 -0.04 0.88 0.93 2x1rA1 ALA 148 H -0.39 0.62 -0.15 -0.55 8.40 7.93 2x1rA1 ALA 148 HA 0.17 0.04 0.40 -0.75 4.34 4.20 2x1rA1 ALA 148 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 2x1rA1 ALA 149 H -0.03 0.40 -0.36 -0.55 8.40 7.86 2x1rA1 ALA 149 HA 0.04 0.03 0.45 -0.75 4.34 4.10 2x1rA1 ALA 149 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.39 2x1rA1 ILE 150 H -0.01 0.33 -0.18 -0.55 8.25 7.85 2x1rA1 ILE 150 HA -0.03 -0.03 0.46 -0.75 4.18 3.83 2x1rA1 ILE 150 HB -0.00 0.11 0.15 -0.04 1.89 2.11 2x1rA1 ILE 150 HG12 -0.06 -0.06 -0.09 -0.04 1.49 1.25 2x1rA1 ILE 150 HG13 -0.03 0.02 0.03 -0.04 1.21 1.19 2x1rA1 ILE 150 HG23 -0.17 -0.00 -0.18 -0.04 0.93 0.53 2x1rA1 ILE 150 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 2x1rA1 ALA 151 H 0.19 0.62 -0.13 -0.55 8.40 8.54 2x1rA1 ALA 151 HA 0.29 0.02 0.23 -0.75 4.34 4.12 2x1rA1 ALA 151 HB3 0.72 0.00 0.01 -0.04 1.41 2.10 2x1rA1 LYS 152 H 0.14 0.33 -0.50 -0.55 8.42 7.84 2x1rA1 LYS 152 HA 0.13 0.03 0.38 -0.75 4.32 4.10 2x1rA1 LYS 152 HB2 0.11 0.06 0.13 -0.04 1.87 2.13 2x1rA1 LYS 152 HB3 0.07 0.12 0.09 -0.04 1.79 2.02 2x1rA1 LYS 152 HG2 0.05 -0.01 -0.06 -0.04 1.46 1.39 2x1rA1 LYS 152 HG3 0.07 -0.02 0.08 -0.04 1.46 1.54 2x1rA1 LYS 152 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.68 2x1rA1 LYS 152 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2x1rA1 LYS 152 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2x1rA1 LYS 152 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 2x1rA1 LYS 153 H 0.04 0.41 -0.40 -0.55 8.42 7.91 2x1rA1 LYS 153 HA 0.02 0.10 0.70 -0.75 4.32 4.39 2x1rA1 LYS 153 HB2 -0.03 0.14 0.03 -0.04 1.87 1.98 2x1rA1 LYS 153 HB3 -0.02 -0.10 0.12 -0.04 1.79 1.76 2x1rA1 LYS 153 HG2 0.01 0.11 -0.09 -0.04 1.46 1.45 2x1rA1 LYS 153 HG3 -0.01 -0.11 -0.21 -0.04 1.46 1.09 2x1rA1 LYS 153 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 2x1rA1 LYS 153 HD3 0.02 0.10 -0.20 -0.04 1.68 1.55 2x1rA1 LYS 153 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 2x1rA1 LYS 153 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 2x1rA1 LEU 154 H 0.06 0.46 -0.33 -0.55 8.37 8.02 2x1rA1 LEU 154 HA -0.03 0.12 0.94 -0.75 4.35 4.62 2x1rA1 LEU 154 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.60 2x1rA1 LEU 154 HB3 -0.20 -0.02 0.01 -0.04 1.64 1.39 2x1rA1 LEU 154 HG -0.17 0.18 -0.20 -0.04 1.64 1.42 2x1rA1 LEU 154 HD13 -0.84 -0.03 -0.21 -0.04 0.93 -0.19 2x1rA1 LEU 154 HD23 -0.19 0.01 -0.19 -0.04 0.89 0.48 2x1rA1 LYS 155 H 0.02 0.09 0.15 -0.55 8.42 8.13 2x1rA1 LYS 155 HA 0.11 0.27 0.88 -0.75 4.32 4.83 2x1rA1 LYS 155 HB2 0.06 -0.07 0.16 -0.04 1.87 1.98 2x1rA1 LYS 155 HB3 0.04 0.10 0.06 -0.04 1.79 1.95 2x1rA1 LYS 155 HG2 0.02 0.05 0.08 -0.04 1.46 1.58 2x1rA1 LYS 155 HG3 0.05 -0.22 -0.12 -0.04 1.46 1.13 2x1rA1 LYS 155 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2x1rA1 LYS 155 HD3 0.02 0.06 0.00 -0.04 1.68 1.72 2x1rA1 LYS 155 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.87 2x1rA1 LYS 155 HE3 0.01 0.03 -0.02 -0.04 2.99 2.98 2x1rA1 LYS 156 H 0.11 0.18 0.15 -0.55 8.42 8.31 2x1rA1 LYS 156 HA 0.29 0.13 0.33 -0.75 4.32 4.32 2x1rA1 LYS 156 HB2 0.05 0.08 0.19 -0.04 1.87 2.15 2x1rA1 LYS 156 HB3 0.07 -0.07 0.14 -0.04 1.79 1.89 2x1rA1 LYS 156 HG2 0.06 -0.03 -0.17 -0.04 1.46 1.27 2x1rA1 LYS 156 HG3 -0.02 0.09 0.06 -0.04 1.46 1.55 2x1rA1 LYS 156 HD2 -0.02 0.07 0.08 -0.04 1.69 1.78 2x1rA1 LYS 156 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 2x1rA1 LYS 156 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 2x1rA1 LYS 156 HE3 -0.07 0.07 0.04 -0.04 2.99 2.99 2x1rA1 ALA 157 H 0.10 0.07 -0.16 -0.55 8.40 7.86 2x1rA1 ALA 157 HA 0.10 0.08 0.26 -0.75 4.34 4.03 2x1rA1 ALA 157 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 2x1rA1 ASP 158 H 0.11 0.34 -0.54 -0.55 8.40 7.76 2x1rA1 ASP 158 HA -0.03 0.08 0.35 -0.75 4.63 4.28 2x1rA1 ASP 158 HB2 -0.13 0.22 0.10 -0.04 2.71 2.87 2x1rA1 ASP 158 HB3 -0.20 0.02 0.02 -0.04 2.70 2.49 2x1rA1 TRP 159 H 0.36 0.49 -0.24 -0.55 7.97 8.04 2x1rA1 TRP 159 HA 0.01 0.01 0.22 -0.75 4.62 4.10 2x1rA1 TRP 159 HB2 0.01 0.08 0.06 -0.04 3.23 3.35 2x1rA1 TRP 159 HB3 0.02 0.03 -0.00 -0.04 3.23 3.24 2x1rA1 TRP 159 HD1 0.02 0.21 0.08 -0.04 7.22 7.49 2x1rA1 TRP 159 HE1 0.05 0.04 -0.18 -0.04 10.20 10.07 2x1rA1 TRP 159 HE3 0.05 0.07 -0.09 -0.04 7.59 7.58 2x1rA1 TRP 159 HZ2 0.19 -0.02 -0.08 -0.04 7.44 7.49 2x1rA1 TRP 159 HZ3 0.08 -0.02 -0.14 -0.04 7.13 7.01 2x1rA1 TRP 159 HH2 0.18 -0.05 -0.11 -0.04 7.19 7.18 2x1rA1 ALA 160 H 0.14 0.26 -0.32 -0.55 8.40 7.93 2x1rA1 ALA 160 HA 0.09 0.08 0.48 -0.75 4.34 4.23 2x1rA1 ALA 160 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 2x1rA1 LYS 161 H -0.03 0.53 -0.27 -0.55 8.42 8.09 2x1rA1 LYS 161 HA -0.14 0.11 0.64 -0.75 4.32 4.18 2x1rA1 LYS 161 HB2 -0.12 0.09 0.13 -0.04 1.87 1.94 2x1rA1 LYS 161 HB3 -0.14 0.13 0.26 -0.04 1.79 1.99 2x1rA1 LYS 161 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.28 2x1rA1 LYS 161 HG3 -0.07 0.00 0.01 -0.04 1.46 1.37 2x1rA1 LYS 161 HD2 -0.15 0.02 -0.07 -0.04 1.69 1.45 2x1rA1 LYS 161 HD3 -0.07 -0.03 -0.21 -0.04 1.68 1.33 2x1rA1 LYS 161 HE2 -0.09 0.06 -0.19 -0.04 2.99 2.73 2x1rA1 LYS 161 HE3 -0.07 -0.03 -0.10 -0.04 2.99 2.75 2x1rA1 VAL 162 H -0.03 0.46 -0.27 -0.55 8.24 7.85 2x1rA1 VAL 162 HA -0.13 0.15 0.94 -0.75 4.13 4.33 2x1rA1 VAL 162 HB -0.15 0.03 0.06 -0.04 2.12 2.02 2x1rA1 VAL 162 HG13 -0.20 -0.04 -0.21 -0.04 0.97 0.48 2x1rA1 VAL 162 HG23 -0.43 0.01 -0.18 -0.04 0.95 0.31 2x1rA1 VAL 163 H -0.02 0.69 0.45 -0.55 8.24 8.82 2x1rA1 VAL 163 HA 0.11 0.20 0.82 -0.75 4.13 4.51 2x1rA1 VAL 163 HB 0.13 -0.09 0.03 -0.04 2.12 2.15 2x1rA1 VAL 163 HG13 0.16 -0.02 -0.22 -0.04 0.97 0.86 2x1rA1 VAL 163 HG23 0.14 0.01 -0.25 -0.04 0.95 0.82 2x1rA1 ILE 164 H 0.11 0.71 0.29 -0.55 8.25 8.81 2x1rA1 ILE 164 HA 0.06 0.25 1.11 -0.75 4.18 4.84 2x1rA1 ILE 164 HB 0.08 0.04 0.12 -0.04 1.89 2.08 2x1rA1 ILE 164 HG12 0.23 0.05 -0.18 -0.04 1.49 1.55 2x1rA1 ILE 164 HG13 0.23 -0.04 -0.10 -0.04 1.21 1.26 2x1rA1 ILE 164 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.66 2x1rA1 ILE 164 HD13 0.10 0.01 -0.12 -0.04 0.88 0.82 2x1rA1 ALA 165 H 0.04 0.77 0.19 -0.55 8.40 8.85 2x1rA1 ALA 165 HA 0.05 0.20 0.94 -0.75 4.34 4.78 2x1rA1 ALA 165 HB3 0.04 -0.03 -0.18 -0.04 1.41 1.20 2x1rA1 TYR 166 H 0.06 0.74 0.22 -0.55 8.29 8.76 2x1rA1 TYR 166 HA -0.08 0.12 0.89 -0.75 4.56 4.74 2x1rA1 TYR 166 HB2 -0.16 0.00 -0.03 -0.04 3.06 2.83 2x1rA1 TYR 166 HB3 -0.19 0.12 0.13 -0.04 2.98 3.00 2x1rA1 TYR 166 HD2 0.20 0.03 -0.08 -0.04 7.15 7.26 2x1rA1 TYR 166 HE2 0.14 -0.09 -0.05 -0.04 6.85 6.81 2x1rA1 GLU 167 H -0.48 0.67 0.32 -0.55 8.60 8.56 2x1rA1 GLU 167 HA -0.72 0.38 1.04 -0.75 4.29 4.22 2x1rA1 GLU 167 HB2 -0.33 -0.04 0.05 -0.04 2.09 1.72 2x1rA1 GLU 167 HB3 -0.38 -0.04 -0.15 -0.04 1.99 1.38 2x1rA1 GLU 167 HG2 -0.32 0.06 -0.20 -0.04 2.34 1.84 2x1rA1 GLU 167 HG3 -0.19 0.05 -0.49 -0.04 2.34 1.66 2x1rA1 PRO 168 HA -0.45 -0.04 0.59 -0.51 4.44 4.03 2x1rA1 PRO 168 HB2 -2.15 -0.07 0.03 -0.04 2.28 0.05 2x1rA1 PRO 168 HB3 -0.73 0.01 0.10 -0.04 2.02 1.36 2x1rA1 PRO 168 HG2 -0.47 0.04 0.09 -0.04 2.03 1.65 2x1rA1 PRO 168 HG3 -0.09 0.04 0.06 -0.04 2.03 2.00 2x1rA1 PRO 168 HD2 -0.60 0.21 0.31 -0.04 3.68 3.55 2x1rA1 PRO 168 HD3 -0.69 0.23 0.19 -0.04 3.65 3.34 2x1rA1 VAL 169 H -0.23 0.63 0.25 -0.55 8.24 8.35 2x1rA1 VAL 169 HA -0.17 0.07 0.26 -0.75 4.13 3.54 2x1rA1 VAL 169 HB -0.01 -0.14 0.13 -0.04 2.12 2.06 2x1rA1 VAL 169 HG13 -0.10 -0.00 -0.05 -0.04 0.97 0.78 2x1rA1 VAL 169 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 2x1rA1 TRP 170 H -0.35 0.10 -0.22 -0.55 7.97 6.95 2x1rA1 TRP 170 HA -0.06 0.11 0.37 -0.75 4.62 4.29 2x1rA1 TRP 170 HB2 -0.02 0.09 0.08 -0.04 3.23 3.34 2x1rA1 TRP 170 HB3 -0.04 -0.15 0.09 -0.04 3.23 3.09 2x1rA1 TRP 170 HD1 -0.00 -0.13 -0.48 -0.04 7.22 6.56 2x1rA1 TRP 170 HE1 0.06 -0.02 -0.07 -0.04 10.20 10.12 2x1rA1 TRP 170 HE3 0.02 0.03 -0.39 -0.04 7.59 7.22 2x1rA1 TRP 170 HZ2 0.12 -0.02 -0.03 -0.04 7.44 7.47 2x1rA1 TRP 170 HZ3 0.06 0.17 -0.35 -0.04 7.13 6.97 2x1rA1 TRP 170 HH2 0.10 -0.07 -0.04 -0.04 7.19 7.13 2x1rA1 ALA 171 H -0.63 0.51 -0.59 -0.55 8.40 7.15 2x1rA1 ALA 171 HA 0.01 0.25 0.77 -0.75 4.34 4.62 2x1rA1 ALA 171 HB3 -0.53 0.03 0.06 -0.04 1.41 0.93 2x1rA1 ILE 172 H -0.16 0.44 -0.14 -0.55 8.25 7.84 2x1rA1 ILE 172 HA -0.07 -0.08 0.64 -0.75 4.18 3.91 2x1rA1 ILE 172 HB -0.03 0.13 0.18 -0.04 1.89 2.13 2x1rA1 ILE 172 HG12 -0.18 -0.04 -0.15 -0.04 1.49 1.08 2x1rA1 ILE 172 HG13 -0.24 0.22 -0.10 -0.04 1.21 1.05 2x1rA1 ILE 172 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 2x1rA1 ILE 172 HD13 -0.22 -0.01 -0.08 -0.04 0.88 0.54 2x1rA1 GLY 173 H 0.00 0.06 0.23 -0.55 8.43 8.17 2x1rA1 GLY 173 HA2 0.01 -0.01 0.33 -0.51 4.01 3.84 2x1rA1 GLY 173 HA3 0.02 0.11 0.31 -0.51 4.01 3.94 2x1rA1 THR 174 H 0.02 0.05 -0.66 -0.55 8.28 7.15 2x1rA1 THR 174 HA 0.03 0.23 0.66 -0.75 4.39 4.55 2x1rA1 THR 174 HB 0.07 0.00 0.02 -0.04 4.32 4.38 2x1rA1 THR 174 HG23 0.04 0.06 -0.16 -0.04 1.22 1.11 2x1rA1 GLY 175 H 0.04 -0.01 -0.09 -0.55 8.43 7.82 2x1rA1 GLY 175 HA2 0.05 -0.03 0.27 -0.51 4.01 3.79 2x1rA1 GLY 175 HA3 0.04 0.20 0.63 -0.51 4.01 4.38 2x1rA1 LYS 176 H 0.11 0.02 -0.31 -0.55 8.42 7.68 2x1rA1 LYS 176 HA 0.13 0.20 0.92 -0.75 4.32 4.82 2x1rA1 LYS 176 HB2 0.15 0.03 -0.07 -0.04 1.87 1.93 2x1rA1 LYS 176 HB3 0.28 0.07 0.10 -0.04 1.79 2.19 2x1rA1 LYS 176 HG2 0.65 -0.07 -0.18 -0.04 1.46 1.82 2x1rA1 LYS 176 HG3 0.25 0.10 -0.13 -0.04 1.46 1.64 2x1rA1 LYS 176 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 2x1rA1 LYS 176 HD3 0.11 -0.03 -0.04 -0.04 1.68 1.68 2x1rA1 LYS 176 HE2 -0.27 -0.07 -0.07 -0.04 2.99 2.54 2x1rA1 LYS 176 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 2x1rA1 VAL 177 H 0.13 0.18 -0.01 -0.55 8.24 7.99 2x1rA1 VAL 177 HA 0.16 0.21 0.44 -0.75 4.13 4.18 2x1rA1 VAL 177 HB 0.10 0.05 0.07 -0.04 2.12 2.30 2x1rA1 VAL 177 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 2x1rA1 VAL 177 HG23 0.11 0.07 -0.04 -0.04 0.95 1.05 2x1rA1 ALA 178 H 0.24 0.18 0.13 -0.55 8.40 8.40 2x1rA1 ALA 178 HA 0.42 0.04 0.69 -0.75 4.34 4.74 2x1rA1 ALA 178 HB3 0.12 -0.01 0.07 -0.04 1.41 1.55 2x1rA1 THR 179 H 0.15 0.05 0.15 -0.55 8.28 8.08 2x1rA1 THR 179 HA 0.03 0.23 0.51 -0.75 4.39 4.41 2x1rA1 THR 179 HB 0.03 0.07 0.15 -0.04 4.32 4.53 2x1rA1 THR 179 HG23 0.06 0.04 0.07 -0.04 1.22 1.35 2x1rA1 PRO 180 HA -0.07 0.13 0.51 -0.51 4.44 4.50 2x1rA1 PRO 180 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 2x1rA1 PRO 180 HB3 -0.02 0.17 0.04 -0.04 2.02 2.17 2x1rA1 PRO 180 HG2 -0.00 0.07 0.05 -0.04 2.03 2.11 2x1rA1 PRO 180 HG3 -0.01 0.09 -0.02 -0.04 2.03 2.05 2x1rA1 PRO 180 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2x1rA1 PRO 180 HD3 -0.00 0.21 0.17 -0.04 3.65 3.98 2x1rA1 GLN 181 H 0.00 0.13 -0.18 -0.55 8.47 7.88 2x1rA1 GLN 181 HA -0.00 0.13 0.42 -0.75 4.36 4.16 2x1rA1 GLN 181 HB2 0.01 0.08 0.06 -0.04 2.15 2.26 2x1rA1 GLN 181 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2x1rA1 GLN 181 HG2 0.04 -0.11 -0.16 -0.04 2.40 2.13 2x1rA1 GLN 181 HG3 0.03 0.00 -0.43 -0.04 2.39 1.95 2x1rA1 GLN 181 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 2x1rA1 GLN 181 HE22 0.03 -0.04 -0.06 -0.04 7.69 7.58 2x1rA1 GLN 182 H 0.05 0.06 -0.26 -0.55 8.47 7.77 2x1rA1 GLN 182 HA 0.09 0.07 0.41 -0.75 4.36 4.18 2x1rA1 GLN 182 HB2 0.16 0.01 0.16 -0.04 2.15 2.45 2x1rA1 GLN 182 HB3 0.27 0.01 -0.00 -0.04 2.02 2.26 2x1rA1 GLN 182 HG2 0.13 0.05 0.03 -0.04 2.40 2.57 2x1rA1 GLN 182 HG3 0.10 -0.03 0.05 -0.04 2.39 2.46 2x1rA1 GLN 182 HE21 -0.06 0.04 -0.00 -0.04 6.97 6.91 2x1rA1 GLN 182 HE22 0.05 0.03 0.00 -0.04 7.69 7.73 2x1rA1 ALA 183 H 0.00 0.58 -0.14 -0.55 8.40 8.29 2x1rA1 ALA 183 HA 0.20 -0.00 0.40 -0.75 4.34 4.18 2x1rA1 ALA 183 HB3 -0.27 0.04 0.04 -0.04 1.41 1.19 2x1rA1 GLN 184 H -0.05 0.59 -0.14 -0.55 8.47 8.31 2x1rA1 GLN 184 HA -0.09 0.04 0.32 -0.75 4.36 3.87 2x1rA1 GLN 184 HB2 -0.07 0.02 0.13 -0.04 2.15 2.19 2x1rA1 GLN 184 HB3 -0.03 0.07 0.17 -0.04 2.02 2.19 2x1rA1 GLN 184 HG2 -0.03 0.00 0.00 -0.04 2.40 2.34 2x1rA1 GLN 184 HG3 -0.01 0.02 -0.28 -0.04 2.39 2.07 2x1rA1 GLN 184 HE21 -0.01 0.08 -0.00 -0.04 6.97 6.99 2x1rA1 GLN 184 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 2x1rA1 GLU 185 H 0.01 0.54 -0.20 -0.55 8.60 8.40 2x1rA1 GLU 185 HA 0.01 0.04 0.42 -0.75 4.29 4.00 2x1rA1 GLU 185 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 2x1rA1 GLU 185 HB3 0.03 0.08 0.16 -0.04 1.99 2.22 2x1rA1 GLU 185 HG2 0.01 -0.04 -0.29 -0.04 2.34 1.99 2x1rA1 GLU 185 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2x1rA1 ALA 186 H 0.00 0.51 -0.17 -0.55 8.40 8.19 2x1rA1 ALA 186 HA -0.13 -0.03 0.46 -0.75 4.34 3.88 2x1rA1 ALA 186 HB3 -0.54 0.01 0.07 -0.04 1.41 0.91 2x1rA1 HIS 187 H 0.16 0.68 -0.06 -0.55 8.41 8.65 2x1rA1 HIS 187 HA -0.06 -0.01 0.34 -0.75 4.63 4.15 2x1rA1 HIS 187 HB2 -0.02 0.00 0.08 -0.04 3.26 3.28 2x1rA1 HIS 187 HB3 -0.01 0.18 -0.02 -0.04 3.20 3.31 2x1rA1 HIS 187 HD2 0.01 -0.01 0.06 -0.04 6.97 6.99 2x1rA1 HIS 187 HE1 0.14 -0.11 -0.65 -0.04 7.75 7.08 2x1rA1 ALA 188 H 0.05 0.52 -0.26 -0.55 8.40 8.16 2x1rA1 ALA 188 HA 0.04 0.08 0.31 -0.75 4.34 4.00 2x1rA1 ALA 188 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2x1rA1 LEU 189 H -0.00 0.45 -0.19 -0.55 8.37 8.08 2x1rA1 LEU 189 HA 0.04 0.04 0.51 -0.75 4.35 4.19 2x1rA1 LEU 189 HB2 0.03 -0.07 0.08 -0.04 1.64 1.64 2x1rA1 LEU 189 HB3 0.01 0.05 0.12 -0.04 1.64 1.78 2x1rA1 LEU 189 HG -0.06 0.26 0.14 -0.04 1.64 1.94 2x1rA1 LEU 189 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.64 2x1rA1 LEU 189 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2x1rA1 ILE 190 H -0.03 0.51 -0.25 -0.55 8.25 7.94 2x1rA1 ILE 190 HA 0.02 -0.02 0.52 -0.75 4.18 3.95 2x1rA1 ILE 190 HB -0.06 0.21 0.16 -0.04 1.89 2.17 2x1rA1 ILE 190 HG12 -0.09 -0.10 -0.07 -0.04 1.49 1.19 2x1rA1 ILE 190 HG13 -0.13 0.15 0.02 -0.04 1.21 1.21 2x1rA1 ILE 190 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 2x1rA1 ILE 190 HD13 -0.17 -0.03 -0.13 -0.04 0.88 0.51 2x1rA1 ARG 191 H 0.03 0.70 0.02 -0.55 8.46 8.66 2x1rA1 ARG 191 HA 0.05 0.04 0.40 -0.75 4.34 4.07 2x1rA1 ARG 191 HB2 0.04 0.11 0.12 -0.04 1.90 2.13 2x1rA1 ARG 191 HB3 0.03 0.00 0.08 -0.04 1.80 1.87 2x1rA1 ARG 191 HG2 -0.00 -0.16 -0.06 -0.04 1.67 1.41 2x1rA1 ARG 191 HG3 0.01 0.09 0.08 -0.04 1.67 1.81 2x1rA1 ARG 191 HD2 0.01 -0.10 -0.07 -0.04 3.22 3.02 2x1rA1 ARG 191 HD3 0.01 0.15 -0.10 -0.04 3.22 3.24 2x1rA1 SER 192 H 0.05 0.59 -0.22 -0.55 8.46 8.33 2x1rA1 SER 192 HA 0.01 0.03 0.42 -0.75 4.49 4.19 2x1rA1 SER 192 HB2 0.02 0.04 0.10 -0.04 3.95 4.07 2x1rA1 SER 192 HB3 0.06 0.04 0.13 -0.04 3.93 4.12 2x1rA1 TRP 193 H 0.24 0.45 -0.30 -0.55 7.97 7.81 2x1rA1 TRP 193 HA -0.04 0.00 0.51 -0.75 4.62 4.35 2x1rA1 TRP 193 HB2 -0.02 0.02 0.13 -0.04 3.23 3.32 2x1rA1 TRP 193 HB3 -0.02 0.14 0.16 -0.04 3.23 3.47 2x1rA1 TRP 193 HD1 -0.00 -0.03 -0.00 -0.04 7.22 7.15 2x1rA1 TRP 193 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.12 2x1rA1 TRP 193 HE3 -0.05 0.11 -0.37 -0.04 7.59 7.23 2x1rA1 TRP 193 HZ2 0.04 -0.00 -0.03 -0.04 7.44 7.41 2x1rA1 TRP 193 HZ3 0.05 0.04 -0.17 -0.04 7.13 7.01 2x1rA1 TRP 193 HH2 0.12 0.04 -0.12 -0.04 7.19 7.19 2x1rA1 VAL 194 H 0.26 0.59 -0.11 -0.55 8.24 8.42 2x1rA1 VAL 194 HA -0.15 -0.00 0.39 -0.75 4.13 3.61 2x1rA1 VAL 194 HB -0.03 0.13 0.10 -0.04 2.12 2.28 2x1rA1 VAL 194 HG13 -0.49 -0.00 -0.17 -0.04 0.97 0.27 2x1rA1 VAL 194 HG23 0.21 0.07 -0.04 -0.04 0.95 1.14 2x1rA1 SER 195 H -0.07 0.66 -0.19 -0.55 8.46 8.31 2x1rA1 SER 195 HA -0.14 0.06 0.14 -0.75 4.49 3.78 2x1rA1 SER 195 HB2 -0.06 0.11 0.09 -0.04 3.95 4.05 2x1rA1 SER 195 HB3 -0.07 0.10 0.14 -0.04 3.93 4.06 2x1rA1 SER 196 H -0.17 0.54 -0.15 -0.55 8.46 8.14 2x1rA1 SER 196 HA -0.16 -0.01 0.36 -0.75 4.49 3.92 2x1rA1 SER 196 HB2 -0.33 0.06 0.17 -0.04 3.95 3.81 2x1rA1 SER 196 HB3 -0.21 -0.06 -0.01 -0.04 3.93 3.61 2x1rA1 LYS 197 H -0.65 0.66 -0.07 -0.55 8.42 7.81 2x1rA1 LYS 197 HA -0.39 0.07 0.41 -0.75 4.32 3.66 2x1rA1 LYS 197 HB2 -1.65 0.06 0.02 -0.04 1.87 0.26 2x1rA1 LYS 197 HB3 -0.72 -0.04 0.04 -0.04 1.79 1.02 2x1rA1 LYS 197 HG2 -1.37 0.09 0.07 -0.04 1.46 0.20 2x1rA1 LYS 197 HG3 -1.41 -0.07 -0.01 -0.04 1.46 -0.08 2x1rA1 LYS 197 HD2 -0.29 -0.03 -0.03 -0.04 1.69 1.30 2x1rA1 LYS 197 HD3 -0.37 0.09 -0.19 -0.04 1.68 1.16 2x1rA1 LYS 197 HE2 -0.17 -0.01 -0.07 -0.04 2.99 2.69 2x1rA1 LYS 197 HE3 -0.32 -0.02 -0.09 -0.04 2.99 2.51 2x1rA1 ILE 198 H -0.41 0.43 -0.16 -0.55 8.25 7.57 2x1rA1 ILE 198 HA -0.25 0.17 0.98 -0.75 4.18 4.33 2x1rA1 ILE 198 HB -0.56 0.13 0.08 -0.04 1.89 1.50 2x1rA1 ILE 198 HG12 -0.55 -0.02 -0.04 -0.04 1.49 0.83 2x1rA1 ILE 198 HG13 -0.99 -0.03 -0.06 -0.04 1.21 0.09 2x1rA1 ILE 198 HG23 -0.70 -0.03 -0.04 -0.04 0.93 0.12 2x1rA1 ILE 198 HD13 -0.06 0.04 -0.27 -0.04 0.88 0.55 2x1rA1 GLY 199 H -0.25 0.43 0.12 -0.55 8.43 8.17 2x1rA1 GLY 199 HA2 -0.13 0.06 0.40 -0.51 4.01 3.83 2x1rA1 GLY 199 HA3 -0.13 0.06 0.74 -0.51 4.01 4.16 2x1rA1 ALA 200 H -0.09 0.20 0.19 -0.55 8.40 8.15 2x1rA1 ALA 200 HA -0.08 0.09 0.54 -0.75 4.34 4.13 2x1rA1 ALA 200 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2x1rA1 ASP 201 H -0.07 0.03 -0.19 -0.55 8.40 7.63 2x1rA1 ASP 201 HA -0.03 0.16 0.49 -0.75 4.63 4.50 2x1rA1 ASP 201 HB2 -0.02 0.08 -0.05 -0.04 2.71 2.68 2x1rA1 ASP 201 HB3 -0.03 0.01 0.05 -0.04 2.70 2.70 2x1rA1 VAL 202 H -0.10 0.06 -0.25 -0.55 8.24 7.40 2x1rA1 VAL 202 HA -0.02 0.10 0.34 -0.75 4.13 3.79 2x1rA1 VAL 202 HB -0.27 0.10 -0.05 -0.04 2.12 1.85 2x1rA1 VAL 202 HG13 -0.42 0.01 -0.20 -0.04 0.97 0.32 2x1rA1 VAL 202 HG23 -0.09 -0.01 -0.06 -0.04 0.95 0.75 2x1rA1 ALA 203 H -0.13 0.41 -0.25 -0.55 8.40 7.89 2x1rA1 ALA 203 HA -0.07 0.01 0.29 -0.75 4.34 3.81 2x1rA1 ALA 203 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 2x1rA1 GLY 204 H -0.03 0.34 -0.38 -0.55 8.43 7.81 2x1rA1 GLY 204 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2x1rA1 GLY 204 HA3 -0.01 0.00 0.29 -0.51 4.01 3.79 2x1rA1 GLU 205 H 0.01 0.25 -0.39 -0.55 8.60 7.92 2x1rA1 GLU 205 HA 0.04 0.16 0.75 -0.75 4.29 4.49 2x1rA1 GLU 205 HB2 0.05 0.03 0.02 -0.04 2.09 2.14 2x1rA1 GLU 205 HB3 0.05 -0.05 0.09 -0.04 1.99 2.04 2x1rA1 GLU 205 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 2x1rA1 GLU 205 HG3 0.02 -0.09 -0.03 -0.04 2.34 2.19 2x1rA1 LEU 206 H 0.04 0.25 -0.24 -0.55 8.37 7.88 2x1rA1 LEU 206 HA 0.13 0.06 0.39 -0.75 4.35 4.17 2x1rA1 LEU 206 HB2 0.10 0.01 -0.00 -0.04 1.64 1.71 2x1rA1 LEU 206 HB3 0.06 0.07 0.10 -0.04 1.64 1.83 2x1rA1 LEU 206 HG 0.13 -0.01 -0.52 -0.04 1.64 1.21 2x1rA1 LEU 206 HD13 0.33 -0.02 -0.07 -0.04 0.93 1.13 2x1rA1 LEU 206 HD23 0.15 -0.05 -0.14 -0.04 0.89 0.80 2x1rA1 ARG 207 H 0.12 0.20 0.23 -0.55 8.46 8.46 2x1rA1 ARG 207 HA 0.09 0.18 0.77 -0.75 4.34 4.63 2x1rA1 ARG 207 HB2 0.13 -0.02 0.20 -0.04 1.90 2.16 2x1rA1 ARG 207 HB3 0.12 -0.12 -0.10 -0.04 1.80 1.66 2x1rA1 ARG 207 HG2 0.13 -0.02 -0.02 -0.04 1.67 1.71 2x1rA1 ARG 207 HG3 0.10 0.04 -0.02 -0.04 1.67 1.75 2x1rA1 ARG 207 HD2 0.10 0.10 -0.06 -0.04 3.22 3.31 2x1rA1 ARG 207 HD3 0.10 0.04 -0.10 -0.04 3.22 3.22 2x1rA1 ILE 208 H 0.09 0.33 0.12 -0.55 8.25 8.24 2x1rA1 ILE 208 HA 0.05 0.26 1.00 -0.75 4.18 4.73 2x1rA1 ILE 208 HB 0.11 0.16 0.22 -0.04 1.89 2.34 2x1rA1 ILE 208 HG12 0.06 -0.04 -0.20 -0.04 1.49 1.27 2x1rA1 ILE 208 HG13 0.07 0.19 -0.18 -0.04 1.21 1.24 2x1rA1 ILE 208 HG23 -0.37 -0.05 -0.07 -0.04 0.93 0.41 2x1rA1 ILE 208 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2x1rA1 LEU 209 H 0.08 0.74 0.30 -0.55 8.37 8.94 2x1rA1 LEU 209 HA 0.13 0.16 0.58 -0.75 4.35 4.46 2x1rA1 LEU 209 HB2 0.10 -0.15 -0.18 -0.04 1.64 1.37 2x1rA1 LEU 209 HB3 0.10 -0.03 -0.48 -0.04 1.64 1.19 2x1rA1 LEU 209 HG 0.11 0.10 -0.30 -0.04 1.64 1.52 2x1rA1 LEU 209 HD13 0.13 0.00 -0.30 -0.04 0.93 0.72 2x1rA1 LEU 209 HD23 0.09 0.01 -0.47 -0.04 0.89 0.48 2x1rA1 TYR 210 H 0.18 0.71 0.41 -0.55 8.29 9.04 2x1rA1 TYR 210 HA 0.32 0.30 1.15 -0.75 4.56 5.58 2x1rA1 TYR 210 HB2 0.19 0.00 0.09 -0.04 3.06 3.30 2x1rA1 TYR 210 HB3 0.19 0.04 0.17 -0.04 2.98 3.34 2x1rA1 TYR 210 HD2 0.41 -0.02 -0.10 -0.04 7.15 7.39 2x1rA1 TYR 210 HE2 0.06 -0.07 -0.11 -0.04 6.85 6.69 2x1rA1 GLY 211 H -0.84 0.60 0.38 -0.55 8.43 8.03 2x1rA1 GLY 211 HA2 -0.15 0.18 0.85 -0.51 4.01 4.38 2x1rA1 GLY 211 HA3 -0.22 -0.01 0.34 -0.51 4.01 3.61 2x1rA1 GLY 212 H -0.11 0.09 0.12 -0.55 8.43 7.98 2x1rA1 GLY 212 HA2 -0.13 -0.11 0.22 -0.51 4.01 3.48 2x1rA1 GLY 212 HA3 -0.28 0.19 0.73 -0.51 4.01 4.14 2x1rA1 SER 213 H 0.00 -0.01 0.25 -0.55 8.46 8.16 2x1rA1 SER 213 HA 0.04 -0.01 0.32 -0.75 4.49 4.08 2x1rA1 SER 213 HB2 0.09 0.26 -0.35 -0.04 3.95 3.91 2x1rA1 SER 213 HB3 0.07 0.01 -0.01 -0.04 3.93 3.96 2x1rA1 VAL 214 H 0.09 -0.08 -0.24 -0.55 8.24 7.46 2x1rA1 VAL 214 HA 0.05 0.11 0.58 -0.75 4.13 4.12 2x1rA1 VAL 214 HB 0.05 -0.06 0.03 -0.04 2.12 2.10 2x1rA1 VAL 214 HG13 -0.41 0.02 -0.14 -0.04 0.97 0.39 2x1rA1 VAL 214 HG23 0.38 0.02 -0.12 -0.04 0.95 1.18 2x1rA1 ASN 215 H -0.05 0.13 0.14 -0.55 8.53 8.21 2x1rA1 ASN 215 HA -0.00 0.20 0.46 -0.75 4.76 4.66 2x1rA1 ASN 215 HB2 0.01 -0.12 0.19 -0.04 2.88 2.91 2x1rA1 ASN 215 HB3 0.02 0.14 -0.12 -0.04 2.79 2.79 2x1rA1 ASN 215 HD21 0.02 0.05 -0.00 -0.04 7.03 7.06 2x1rA1 ASN 215 HD22 0.02 0.06 -0.06 -0.04 7.74 7.72 2x1rA1 GLY 216 H -0.00 0.17 0.11 -0.55 8.43 8.16 2x1rA1 GLY 216 HA2 -0.04 0.13 0.31 -0.51 4.01 3.89 2x1rA1 GLY 216 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 2x1rA1 LYS 217 H -0.01 0.02 -0.13 -0.55 8.42 7.74 2x1rA1 LYS 217 HA -0.01 0.17 0.38 -0.75 4.32 4.11 2x1rA1 LYS 217 HB2 0.00 0.06 -0.05 -0.04 1.87 1.84 2x1rA1 LYS 217 HB3 0.00 0.06 0.07 -0.04 1.79 1.88 2x1rA1 LYS 217 HG2 0.00 -0.10 0.09 -0.04 1.46 1.41 2x1rA1 LYS 217 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 2x1rA1 LYS 217 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2x1rA1 LYS 217 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 2x1rA1 LYS 217 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 2x1rA1 LYS 217 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 2x1rA1 ASN 218 H -0.03 -0.01 -0.21 -0.55 8.53 7.74 2x1rA1 ASN 218 HA -0.01 0.24 0.66 -0.75 4.76 4.89 2x1rA1 ASN 218 HB2 -0.00 0.05 0.09 -0.04 2.88 2.98 2x1rA1 ASN 218 HB3 0.00 0.01 0.00 -0.04 2.79 2.76 2x1rA1 ASN 218 HD21 0.03 0.39 0.16 -0.04 7.03 7.57 2x1rA1 ASN 218 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 2x1rA1 ALA 219 H -0.11 0.38 -0.12 -0.55 8.40 8.00 2x1rA1 ALA 219 HA -0.32 0.01 0.33 -0.75 4.34 3.60 2x1rA1 ALA 219 HB3 -0.49 0.03 0.01 -0.04 1.41 0.93 2x1rA1 ARG 220 H -0.03 0.16 -0.13 -0.55 8.46 7.90 2x1rA1 ARG 220 HA 0.08 0.29 0.44 -0.75 4.34 4.40 2x1rA1 ARG 220 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 2x1rA1 ARG 220 HB3 0.02 -0.00 -0.04 -0.04 1.80 1.74 2x1rA1 ARG 220 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.69 2x1rA1 ARG 220 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 2x1rA1 ARG 220 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.11 2x1rA1 ARG 220 HD3 0.04 0.22 0.14 -0.04 3.22 3.58 2x1rA1 THR 221 H 0.03 0.10 -0.24 -0.55 8.28 7.62 2x1rA1 THR 221 HA 0.04 0.08 0.41 -0.75 4.39 4.16 2x1rA1 THR 221 HB 0.02 0.06 0.11 -0.04 4.32 4.47 2x1rA1 THR 221 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.17 2x1rA1 LEU 222 H 0.09 0.35 -0.13 -0.55 8.37 8.13 2x1rA1 LEU 222 HA 0.02 -0.08 0.45 -0.75 4.35 3.98 2x1rA1 LEU 222 HB2 0.30 0.14 0.17 -0.04 1.64 2.21 2x1rA1 LEU 222 HB3 0.28 -0.02 -0.02 -0.04 1.64 1.84 2x1rA1 LEU 222 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 2x1rA1 LEU 222 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2x1rA1 LEU 222 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.54 2x1rA1 TYR 223 H 0.39 0.49 -0.18 -0.55 8.29 8.44 2x1rA1 TYR 223 HA -0.01 -0.01 0.38 -0.75 4.56 4.16 2x1rA1 TYR 223 HB2 0.32 -0.08 0.05 -0.04 3.06 3.31 2x1rA1 TYR 223 HB3 0.11 0.18 0.12 -0.04 2.98 3.35 2x1rA1 TYR 223 HD2 -0.11 -0.08 -0.15 -0.04 7.15 6.77 2x1rA1 TYR 223 HE2 -0.03 -0.09 -0.26 -0.04 6.85 6.43 2x1rA1 GLN 224 H 0.11 0.28 -0.28 -0.55 8.47 8.03 2x1rA1 GLN 224 HA 0.01 0.05 0.43 -0.75 4.36 4.09 2x1rA1 GLN 224 HB2 0.01 0.05 0.10 -0.04 2.15 2.28 2x1rA1 GLN 224 HB3 0.01 -0.11 0.10 -0.04 2.02 1.97 2x1rA1 GLN 224 HG2 0.07 0.14 0.15 -0.04 2.40 2.72 2x1rA1 GLN 224 HG3 0.04 -0.15 0.04 -0.04 2.39 2.28 2x1rA1 GLN 224 HE21 0.08 -0.02 -0.00 -0.04 6.97 6.98 2x1rA1 GLN 224 HE22 0.04 -0.08 0.05 -0.04 7.69 7.66 2x1rA1 GLN 225 H -0.07 0.34 -0.43 -0.55 8.47 7.77 2x1rA1 GLN 225 HA -0.06 -0.06 0.37 -0.75 4.36 3.85 2x1rA1 GLN 225 HB2 -0.15 0.12 0.13 -0.04 2.15 2.21 2x1rA1 GLN 225 HB3 -0.10 -0.19 0.09 -0.04 2.02 1.78 2x1rA1 GLN 225 HG2 -0.05 0.21 0.18 -0.04 2.40 2.70 2x1rA1 GLN 225 HG3 -0.08 -0.06 0.13 -0.04 2.39 2.34 2x1rA1 GLN 225 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.80 2x1rA1 GLN 225 HE22 -0.01 0.27 0.01 -0.04 7.69 7.92 2x1rA1 ARG 226 H -0.06 0.00 0.19 -0.55 8.46 8.04 2x1rA1 ARG 226 HA -0.08 0.18 0.28 -0.75 4.34 3.96 2x1rA1 ARG 226 HB2 -0.04 -0.04 0.17 -0.04 1.90 1.95 2x1rA1 ARG 226 HB3 -0.03 -0.10 0.10 -0.04 1.80 1.73 2x1rA1 ARG 226 HG2 -0.03 0.08 -0.10 -0.04 1.67 1.58 2x1rA1 ARG 226 HG3 -0.03 0.04 0.07 -0.04 1.67 1.70 2x1rA1 ARG 226 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 2x1rA1 ARG 226 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.12 2x1rA1 ASP 227 H -0.08 -0.08 -0.25 -0.55 8.40 7.44 2x1rA1 ASP 227 HA -0.02 0.36 0.80 -0.75 4.63 5.02 2x1rA1 ASP 227 HB2 0.03 -0.10 -0.00 -0.04 2.71 2.61 2x1rA1 ASP 227 HB3 0.09 0.01 0.02 -0.04 2.70 2.78 2x1rA1 VAL 228 H -0.19 0.43 -0.26 -0.55 8.24 7.67 2x1rA1 VAL 228 HA -0.07 0.10 0.85 -0.75 4.13 4.25 2x1rA1 VAL 228 HB -0.28 0.27 0.18 -0.04 2.12 2.24 2x1rA1 VAL 228 HG13 -0.25 -0.04 -0.09 -0.04 0.97 0.55 2x1rA1 VAL 228 HG23 -0.46 -0.07 -0.08 -0.04 0.95 0.30 2x1rA1 ASN 229 H 0.05 0.54 0.32 -0.55 8.53 8.89 2x1rA1 ASN 229 HA -0.00 0.30 0.91 -0.75 4.76 5.21 2x1rA1 ASN 229 HB2 0.08 -0.15 -0.01 -0.04 2.88 2.77 2x1rA1 ASN 229 HB3 0.09 0.08 0.11 -0.04 2.79 3.03 2x1rA1 ASN 229 HD21 -0.00 0.03 -0.12 -0.04 7.03 6.89 2x1rA1 ASN 229 HD22 -0.01 0.07 -0.08 -0.04 7.74 7.68 2x1rA1 GLY 230 H -0.17 0.11 0.06 -0.55 8.43 7.88 2x1rA1 GLY 230 HA2 -0.21 0.04 0.27 -0.51 4.01 3.60 2x1rA1 GLY 230 HA3 -0.01 0.38 1.04 -0.51 4.01 4.91 2x1rA1 PHE 231 H 0.14 0.56 0.41 -0.55 8.34 8.89 2x1rA1 PHE 231 HA 0.18 0.32 1.13 -0.75 4.62 5.49 2x1rA1 PHE 231 HB2 0.12 -0.05 -0.04 -0.04 3.15 3.14 2x1rA1 PHE 231 HB3 0.16 -0.04 -0.01 -0.04 3.06 3.13 2x1rA1 PHE 231 HD2 0.19 0.07 -0.07 -0.04 7.28 7.43 2x1rA1 PHE 231 HE2 0.09 0.04 -0.16 -0.04 7.38 7.32 2x1rA1 PHE 231 HZ 0.16 0.15 -0.01 -0.04 7.32 7.58 2x1rA1 LEU 232 H 0.21 0.52 0.17 -0.55 8.37 8.72 2x1rA1 LEU 232 HA 0.15 0.37 0.80 -0.75 4.35 4.92 2x1rA1 LEU 232 HB2 0.10 0.06 -0.13 -0.04 1.64 1.62 2x1rA1 LEU 232 HB3 0.06 -0.10 -0.02 -0.04 1.64 1.54 2x1rA1 LEU 232 HG 0.08 -0.07 -0.19 -0.04 1.64 1.43 2x1rA1 LEU 232 HD13 0.06 0.05 -0.19 -0.04 0.93 0.81 2x1rA1 LEU 232 HD23 0.13 -0.02 -0.17 -0.04 0.89 0.80 2x1rA1 ALA 233 H 0.10 0.76 0.37 -0.55 8.40 9.08 2x1rA1 ALA 233 HA 0.07 -0.01 0.82 -0.75 4.34 4.46 2x1rA1 ALA 233 HB3 0.17 0.01 -0.04 -0.04 1.41 1.51 2x1rA1 GLY 234 H 0.04 0.08 0.18 -0.55 8.43 8.18 2x1rA1 GLY 234 HA2 -0.03 0.29 0.62 -0.51 4.01 4.38 2x1rA1 GLY 234 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2x1rA1 LEU 238 H 0.02 0.29 0.11 -0.55 8.37 8.23 2x1rA1 LEU 238 HA -0.02 0.10 0.58 -0.75 4.35 4.25 2x1rA1 LEU 238 HB2 0.17 0.04 -0.12 -0.04 1.64 1.70 2x1rA1 LEU 238 HB3 0.33 -0.05 0.21 -0.04 1.64 2.09 2x1rA1 LEU 238 HG 0.17 -0.01 -0.16 -0.04 1.64 1.60 2x1rA1 LEU 238 HD13 0.25 0.02 -0.08 -0.04 0.93 1.08 2x1rA1 LEU 238 HD23 0.21 0.00 -0.10 -0.04 0.89 0.96 2x1rA1 LYS 239 H 0.19 0.33 0.22 -0.55 8.42 8.61 2x1rA1 LYS 239 HA 0.09 0.24 0.75 -0.75 4.32 4.65 2x1rA1 LYS 239 HB2 0.11 -0.03 -0.10 -0.04 1.87 1.81 2x1rA1 LYS 239 HB3 0.08 -0.03 0.04 -0.04 1.79 1.84 2x1rA1 LYS 239 HG2 0.04 0.08 -0.06 -0.04 1.46 1.48 2x1rA1 LYS 239 HG3 0.04 0.00 -0.87 -0.04 1.46 0.60 2x1rA1 LYS 239 HD2 0.05 -0.05 -0.12 -0.04 1.69 1.53 2x1rA1 LYS 239 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 2x1rA1 LYS 239 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.97 2x1rA1 LYS 239 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.84 2x1rA1 PRO 240 HA 0.11 0.14 0.37 -0.51 4.44 4.55 2x1rA1 PRO 240 HB2 0.06 0.00 0.03 -0.04 2.28 2.33 2x1rA1 PRO 240 HB3 0.04 0.10 0.09 -0.04 2.02 2.21 2x1rA1 PRO 240 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 2x1rA1 PRO 240 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 2x1rA1 PRO 240 HD2 0.06 0.08 0.20 -0.04 3.68 3.97 2x1rA1 PRO 240 HD3 0.05 0.20 0.22 -0.04 3.65 4.08 2x1rA1 GLU 241 H 0.11 0.11 -0.30 -0.55 8.60 7.98 2x1rA1 GLU 241 HA 0.08 0.15 0.47 -0.75 4.29 4.24 2x1rA1 GLU 241 HB2 0.04 -0.09 0.13 -0.04 2.09 2.14 2x1rA1 GLU 241 HB3 0.05 0.06 0.08 -0.04 1.99 2.15 2x1rA1 GLU 241 HG2 0.08 0.01 -0.03 -0.04 2.34 2.36 2x1rA1 GLU 241 HG3 0.10 0.08 -0.23 -0.04 2.34 2.25 2x1rA1 PHE 242 H 0.33 0.58 -0.40 -0.55 8.34 8.29 2x1rA1 PHE 242 HA 0.04 -0.01 0.31 -0.75 4.62 4.20 2x1rA1 PHE 242 HB2 0.15 -0.03 0.15 -0.04 3.15 3.39 2x1rA1 PHE 242 HB3 0.28 0.09 0.02 -0.04 3.06 3.41 2x1rA1 PHE 242 HD2 -0.31 -0.02 -0.15 -0.04 7.28 6.76 2x1rA1 PHE 242 HE2 -0.17 0.05 -0.29 -0.04 7.38 6.92 2x1rA1 PHE 242 HZ -0.17 0.27 -0.57 -0.04 7.32 6.81 2x1rA1 VAL 243 H 0.24 0.33 -0.33 -0.55 8.24 7.93 2x1rA1 VAL 243 HA -0.06 0.11 0.39 -0.75 4.13 3.81 2x1rA1 VAL 243 HB 0.10 0.01 0.08 -0.04 2.12 2.28 2x1rA1 VAL 243 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 2x1rA1 VAL 243 HG23 0.30 0.02 -0.02 -0.04 0.95 1.21 2x1rA1 ASP 244 H 0.01 0.22 -0.22 -0.55 8.40 7.87 2x1rA1 ASP 244 HA -0.04 0.11 0.45 -0.75 4.63 4.40 2x1rA1 ASP 244 HB2 -0.01 0.01 0.14 -0.04 2.71 2.80 2x1rA1 ASP 244 HB3 -0.03 0.04 0.06 -0.04 2.70 2.72 2x1rA1 ILE 245 H -0.11 0.30 -0.22 -0.55 8.25 7.68 2x1rA1 ILE 245 HA -0.18 0.02 0.40 -0.75 4.18 3.67 2x1rA1 ILE 245 HB -0.23 0.14 0.02 -0.04 1.89 1.78 2x1rA1 ILE 245 HG12 -0.17 -0.00 -0.29 -0.04 1.49 0.99 2x1rA1 ILE 245 HG13 -0.04 0.03 -0.23 -0.04 1.21 0.93 2x1rA1 ILE 245 HG23 -0.11 0.00 -0.23 -0.04 0.93 0.55 2x1rA1 ILE 245 HD13 0.12 -0.02 -0.26 -0.04 0.88 0.68 2x1rA1 ILE 246 H -0.43 0.56 -0.19 -0.55 8.25 7.65 2x1rA1 ILE 246 HA -0.25 0.04 0.39 -0.75 4.18 3.60 2x1rA1 ILE 246 HB -0.26 0.17 0.10 -0.04 1.89 1.86 2x1rA1 ILE 246 HG12 -0.68 -0.01 -0.05 -0.04 1.49 0.71 2x1rA1 ILE 246 HG13 -1.20 0.11 -0.01 -0.04 1.21 0.07 2x1rA1 ILE 246 HG23 -0.20 0.00 -0.24 -0.04 0.93 0.45 2x1rA1 ILE 246 HD13 -0.43 -0.02 -0.12 -0.04 0.88 0.27 2x1rA1 LYS 247 H -0.10 0.31 -0.31 -0.55 8.42 7.77 2x1rA1 LYS 247 HA 0.04 0.05 0.28 -0.75 4.32 3.93 2x1rA1 LYS 247 HB2 -0.03 0.10 0.12 -0.04 1.87 2.02 2x1rA1 LYS 247 HB3 -0.04 0.03 0.01 -0.04 1.79 1.74 2x1rA1 LYS 247 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 2x1rA1 LYS 247 HG3 0.01 0.00 0.03 -0.04 1.46 1.47 2x1rA1 LYS 247 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 2x1rA1 LYS 247 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2x1rA1 LYS 247 HE2 -0.01 0.05 -0.07 -0.04 2.99 2.91 2x1rA1 LYS 247 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.84 2x1rA1 ALA 248 H -0.08 0.25 -0.52 -0.55 8.40 7.50 2x1rA1 ALA 248 HA -0.07 0.06 0.51 -0.75 4.34 4.08 2x1rA1 ALA 248 HB3 -0.05 -0.01 -0.04 -0.04 1.41 1.27 2x1rA1 THR 249 H -0.11 0.41 -0.63 -0.55 8.28 7.41 2x1rA1 THR 249 HA -0.98 0.09 0.55 -0.75 4.39 3.29 2x1rA1 THR 249 HB -0.33 0.01 0.07 -0.04 4.32 4.03 2x1rA1 THR 249 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2x1rA1 GLN 250 H -0.32 0.50 -0.74 -0.55 8.47 7.36 2x1rA1 GLN 250 HA -0.12 0.18 0.19 -0.75 4.36 3.86 2x1rA1 GLN 250 HB2 -0.20 -0.06 0.04 -0.04 2.15 1.88 2x1rA1 GLN 250 HB3 -0.67 0.13 -0.09 -0.04 2.02 1.35 2x1rA1 GLN 250 HG2 -0.34 0.14 -0.20 -0.04 2.40 1.96 2x1rA1 GLN 250 HG3 -0.18 -0.08 -0.02 -0.04 2.39 2.07 2x1rA1 GLN 250 HE21 -0.12 -0.15 0.00 -0.04 6.97 6.66 2x1rA1 GLN 250 HE22 -0.19 0.46 0.09 -0.04 7.69 8.02