============================================================================= 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. HIS 31 0.900 -19.408 84.197 24.788 -99.200 -91.000 PHE 33 1.000 -24.805 82.831 21.384 -99.200 -91.000 TRP 34 1.040 -30.033 87.518 25.796 -99.200 -91.000 TRP6 34 1.020 -31.699 87.289 27.455 -99.200 -91.000 TYR 35 0.840 -31.955 83.562 18.798 -99.200 -91.000 TRP 46 1.040 -33.020 92.482 20.186 -99.200 -91.000 TRP6 46 1.020 -34.076 93.258 18.221 -99.200 -91.000 TYR 48 0.840 -23.160 88.788 17.534 -99.200 -91.000 TYR 52 0.840 -19.199 91.006 20.405 -99.200 -91.000 PHE 61 1.000 -33.709 96.224 22.562 -99.200 -91.000 TYR 70 0.840 -24.289 84.432 30.538 -99.200 -91.000 PHE 82 1.000 -45.699 95.170 20.397 -99.200 -91.000 TYR 85 0.840 -37.349 91.543 23.953 -99.200 -91.000 TYR 86 0.840 -38.931 82.749 22.933 -99.200 -91.000 TRP 90 1.040 -22.471 78.669 22.140 -99.200 -91.000 TRP6 90 1.020 -21.602 79.745 20.223 -99.200 -91.000 TRP 95 1.040 -26.527 73.712 20.391 -99.200 -91.000 TRP6 95 1.020 -26.365 73.408 18.054 -99.200 -91.000 PHE 97 1.000 -34.193 78.705 20.762 -99.200 -91.000 PHE 117 1.000 -71.526 93.606 15.331 -99.200 -91.000 PHE 134 1.000 -66.209 91.862 16.621 -99.200 -91.000 PHE 138 1.000 -59.565 95.172 26.339 -99.200 -91.000 TYR 139 0.840 -52.480 99.213 29.350 -99.200 -91.000 TRP 147 1.040 -71.339 85.916 25.692 -99.200 -91.000 TRP6 147 1.020 -72.371 87.273 24.061 -99.200 -91.000 TRP 162 1.040 -58.787 87.398 25.792 -99.200 -91.000 TRP6 162 1.020 -58.915 85.041 25.886 -99.200 -91.000 TYR 172 0.840 -52.906 94.297 25.824 -99.200 -91.000 TYR 185 0.840 -80.923 84.034 18.185 -99.200 -91.000 HIS 188 0.900 -83.237 80.891 26.216 -99.200 -91.000 TYR 191 0.840 -80.182 85.400 22.850 -99.200 -91.000 HIS 197 0.900 -60.570 98.074 31.234 -99.200 -91.000 PHE 208 1.000 -79.288 90.194 19.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b2xM1 GLN 1 HA 0.02 0.06 0.07 -0.75 4.36 3.76 2b2xM1 GLN 1 HB2 0.02 -0.08 -0.10 -0.04 2.15 1.95 2b2xM1 GLN 1 HB3 0.02 0.00 -0.06 -0.04 2.02 1.94 2b2xM1 GLN 1 HG2 -0.00 0.17 0.12 -0.04 2.40 2.65 2b2xM1 GLN 1 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 2b2xM1 GLN 1 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.91 2b2xM1 GLN 1 HE22 -0.01 0.04 0.05 -0.04 7.69 7.72 2b2xM1 ILE 2 H 0.05 0.27 -0.08 -0.55 8.25 7.94 2b2xM1 ILE 2 HA 0.05 0.16 0.90 -0.75 4.18 4.53 2b2xM1 ILE 2 HB 0.08 -0.05 -0.01 -0.04 1.89 1.87 2b2xM1 ILE 2 HG12 0.06 0.10 -0.21 -0.04 1.49 1.40 2b2xM1 ILE 2 HG13 0.06 -0.04 -0.54 -0.04 1.21 0.65 2b2xM1 ILE 2 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.76 2b2xM1 ILE 2 HD13 0.09 -0.01 -0.22 -0.04 0.88 0.70 2b2xM1 GLN 3 H 0.04 0.12 0.14 -0.55 8.47 8.23 2b2xM1 GLN 3 HA 0.05 0.22 0.92 -0.75 4.36 4.80 2b2xM1 GLN 3 HB2 0.04 0.04 -0.05 -0.04 2.15 2.14 2b2xM1 GLN 3 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 2b2xM1 GLN 3 HG2 0.04 -0.01 -0.25 -0.04 2.40 2.14 2b2xM1 GLN 3 HG3 0.05 0.03 0.03 -0.04 2.39 2.46 2b2xM1 GLN 3 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 2b2xM1 GLN 3 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 2b2xM1 LEU 4 H 0.05 0.26 0.10 -0.55 8.37 8.24 2b2xM1 LEU 4 HA 0.03 0.27 0.85 -0.75 4.35 4.74 2b2xM1 LEU 4 HB2 0.03 0.10 -0.21 -0.04 1.64 1.53 2b2xM1 LEU 4 HB3 0.00 -0.10 -0.22 -0.04 1.64 1.29 2b2xM1 LEU 4 HG -0.06 0.01 -0.27 -0.04 1.64 1.27 2b2xM1 LEU 4 HD13 0.01 0.04 -0.37 -0.04 0.93 0.57 2b2xM1 LEU 4 HD23 -0.08 0.01 -0.33 -0.04 0.89 0.45 2b2xM1 THR 5 H 0.05 0.70 0.24 -0.55 8.28 8.73 2b2xM1 THR 5 HA 0.06 0.09 1.08 -0.75 4.39 4.86 2b2xM1 THR 5 HB 0.05 0.03 0.14 -0.04 4.32 4.50 2b2xM1 THR 5 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 2b2xM1 GLN 6 H 0.07 0.07 0.19 -0.55 8.47 8.26 2b2xM1 GLN 6 HA 0.12 0.35 0.95 -0.75 4.36 5.02 2b2xM1 GLN 6 HB2 0.09 -0.06 0.05 -0.04 2.15 2.19 2b2xM1 GLN 6 HB3 0.13 0.17 -0.15 -0.04 2.02 2.14 2b2xM1 GLN 6 HG2 0.18 0.14 -0.06 -0.04 2.40 2.62 2b2xM1 GLN 6 HG3 0.06 -0.13 -0.08 -0.04 2.39 2.20 2b2xM1 GLN 6 HE21 0.18 0.77 0.33 -0.04 6.97 8.20 2b2xM1 GLN 6 HE22 0.33 0.06 -0.10 -0.04 7.69 7.95 2b2xM1 SER 7 H 0.12 0.64 0.33 -0.55 8.46 9.00 2b2xM1 SER 7 HA 0.06 -0.03 0.71 -0.75 4.49 4.47 2b2xM1 SER 7 HB2 0.05 0.04 -0.16 -0.04 3.95 3.85 2b2xM1 SER 7 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 2b2xM1 PRO 8 HA 0.04 0.08 0.41 -0.51 4.44 4.46 2b2xM1 PRO 8 HB2 0.02 0.04 0.14 -0.04 2.28 2.44 2b2xM1 PRO 8 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 2b2xM1 PRO 8 HG2 0.03 -0.01 -0.25 -0.04 2.03 1.76 2b2xM1 PRO 8 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 2b2xM1 PRO 8 HD2 0.04 0.10 0.44 -0.04 3.68 4.21 2b2xM1 PRO 8 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 2b2xM1 SER 9 H 0.03 0.11 0.20 -0.55 8.46 8.25 2b2xM1 SER 9 HA 0.04 0.25 0.64 -0.75 4.49 4.67 2b2xM1 SER 9 HB2 0.02 -0.06 0.19 -0.04 3.95 4.05 2b2xM1 SER 9 HB3 0.02 0.01 0.04 -0.04 3.93 3.95 2b2xM1 SER 10 H 0.02 0.15 0.07 -0.55 8.46 8.16 2b2xM1 SER 10 HA 0.04 0.31 0.70 -0.75 4.49 4.79 2b2xM1 SER 10 HB2 0.02 0.08 0.13 -0.04 3.95 4.14 2b2xM1 SER 10 HB3 0.01 -0.00 -0.14 -0.04 3.93 3.75 2b2xM1 LEU 11 H 0.05 0.65 0.34 -0.55 8.37 8.86 2b2xM1 LEU 11 HA 0.03 0.09 0.74 -0.75 4.35 4.45 2b2xM1 LEU 11 HB2 0.02 0.02 0.05 -0.04 1.64 1.68 2b2xM1 LEU 11 HB3 0.02 0.04 -0.20 -0.04 1.64 1.47 2b2xM1 LEU 11 HG 0.04 0.02 -0.11 -0.04 1.64 1.54 2b2xM1 LEU 11 HD13 0.02 -0.01 -0.32 -0.04 0.93 0.58 2b2xM1 LEU 11 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.70 2b2xM1 SER 12 H 0.03 0.24 0.19 -0.55 8.46 8.37 2b2xM1 SER 12 HA 0.08 0.30 0.95 -0.75 4.49 5.07 2b2xM1 SER 12 HB2 0.07 -0.01 -0.09 -0.04 3.95 3.88 2b2xM1 SER 12 HB3 0.06 -0.02 0.08 -0.04 3.93 4.00 2b2xM1 ALA 13 H 0.06 0.56 0.28 -0.55 8.40 8.75 2b2xM1 ALA 13 HA 0.03 0.11 0.70 -0.75 4.34 4.42 2b2xM1 ALA 13 HB3 0.01 0.02 -0.10 -0.04 1.41 1.30 2b2xM1 SER 14 H 0.01 0.15 0.14 -0.55 8.46 8.21 2b2xM1 SER 14 HA -0.00 0.09 0.69 -0.75 4.49 4.52 2b2xM1 SER 14 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.93 2b2xM1 SER 14 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 2b2xM1 VAL 15 H -0.01 0.14 0.14 -0.55 8.24 7.96 2b2xM1 VAL 15 HA -0.01 0.17 0.34 -0.75 4.13 3.88 2b2xM1 VAL 15 HB -0.00 0.08 0.15 -0.04 2.12 2.31 2b2xM1 VAL 15 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.99 2b2xM1 VAL 15 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 2b2xM1 GLY 16 H -0.03 0.47 0.15 -0.55 8.43 8.48 2b2xM1 GLY 16 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 2b2xM1 GLY 16 HA3 -0.02 0.12 0.70 -0.51 4.01 4.30 2b2xM1 ASP 17 H -0.02 0.47 -0.36 -0.55 8.40 7.94 2b2xM1 ASP 17 HA -0.03 0.03 0.42 -0.75 4.63 4.30 2b2xM1 ASP 17 HB2 -0.02 0.05 0.02 -0.04 2.71 2.72 2b2xM1 ASP 17 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 2b2xM1 ARG 18 H -0.04 0.09 0.21 -0.55 8.46 8.17 2b2xM1 ARG 18 HA -0.08 0.42 0.84 -0.75 4.34 4.76 2b2xM1 ARG 18 HB2 -0.06 0.13 0.18 -0.04 1.90 2.11 2b2xM1 ARG 18 HB3 -0.04 -0.11 0.22 -0.04 1.80 1.82 2b2xM1 ARG 18 HG2 -0.05 -0.09 -0.25 -0.04 1.67 1.24 2b2xM1 ARG 18 HG3 -0.07 0.06 -0.17 -0.04 1.67 1.45 2b2xM1 ARG 18 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.10 2b2xM1 ARG 18 HD3 -0.05 -0.04 -0.09 -0.04 3.22 3.00 2b2xM1 VAL 19 H -0.11 0.55 0.22 -0.55 8.24 8.35 2b2xM1 VAL 19 HA -0.06 0.17 0.95 -0.75 4.13 4.44 2b2xM1 VAL 19 HB -0.12 -0.03 0.01 -0.04 2.12 1.94 2b2xM1 VAL 19 HG13 -0.08 -0.00 -0.25 -0.04 0.97 0.59 2b2xM1 VAL 19 HG23 -0.04 0.01 -0.29 -0.04 0.95 0.59 2b2xM1 THR 20 H -0.06 0.22 0.11 -0.55 8.28 8.01 2b2xM1 THR 20 HA -0.11 0.30 1.11 -0.75 4.39 4.93 2b2xM1 THR 20 HB -0.04 -0.04 0.04 -0.04 4.32 4.24 2b2xM1 THR 20 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.92 2b2xM1 ILE 21 H -0.15 0.63 0.31 -0.55 8.25 8.49 2b2xM1 ILE 21 HA 0.02 0.22 0.93 -0.75 4.18 4.60 2b2xM1 ILE 21 HB -0.21 -0.08 0.11 -0.04 1.89 1.67 2b2xM1 ILE 21 HG12 -0.02 0.06 -0.14 -0.04 1.49 1.34 2b2xM1 ILE 21 HG13 -0.16 -0.06 -0.19 -0.04 1.21 0.75 2b2xM1 ILE 21 HG23 0.27 0.02 -0.18 -0.04 0.93 1.00 2b2xM1 ILE 21 HD13 -0.16 -0.00 -0.09 -0.04 0.88 0.58 2b2xM1 THR 22 H 0.12 0.73 0.40 -0.55 8.28 8.98 2b2xM1 THR 22 HA 0.23 0.27 1.16 -0.75 4.39 5.29 2b2xM1 THR 22 HB 0.09 0.02 0.16 -0.04 4.32 4.55 2b2xM1 THR 22 HG23 0.10 -0.01 -0.08 -0.04 1.22 1.19 2b2xM1 CYS 23 H 0.29 0.79 0.34 -0.55 8.50 9.37 2b2xM1 CYS 23 HA 0.13 0.21 0.92 -0.75 4.58 5.08 2b2xM1 CYS 23 HB2 -0.05 -0.03 -0.14 -0.04 2.97 2.71 2b2xM1 CYS 23 HB3 0.19 0.02 0.05 -0.04 2.97 3.19 2b2xM1 SER 24 H 0.09 0.58 0.26 -0.55 8.46 8.84 2b2xM1 SER 24 HA 0.12 0.52 1.21 -0.75 4.49 5.58 2b2xM1 SER 24 HB2 0.06 0.04 0.07 -0.04 3.95 4.08 2b2xM1 SER 24 HB3 0.07 -0.08 0.06 -0.04 3.93 3.94 2b2xM1 ALA 25 H 0.11 0.49 0.36 -0.55 8.40 8.82 2b2xM1 ALA 25 HA 0.05 0.22 0.79 -0.75 4.34 4.65 2b2xM1 ALA 25 HB3 0.08 -0.02 0.06 -0.04 1.41 1.48 2b2xM1 SER 26 H 0.05 0.30 0.28 -0.55 8.46 8.54 2b2xM1 SER 26 HA 0.04 0.08 0.50 -0.75 4.49 4.35 2b2xM1 SER 26 HB2 0.03 0.02 0.15 -0.04 3.95 4.12 2b2xM1 SER 26 HB3 0.04 0.03 0.19 -0.04 3.93 4.15 2b2xM1 SER 27 H 0.06 0.17 -0.21 -0.55 8.46 7.93 2b2xM1 SER 27 HA 0.05 0.06 0.40 -0.75 4.49 4.24 2b2xM1 SER 27 HB2 0.04 -0.06 0.09 -0.04 3.95 3.99 2b2xM1 SER 27 HB3 0.04 0.13 -0.06 -0.04 3.93 4.01 2b2xM1 GLN 28 H 0.06 0.08 0.05 -0.55 8.47 8.10 2b2xM1 GLN 28 HA 0.10 0.21 0.22 -0.75 4.36 4.14 2b2xM1 GLN 28 HB2 0.06 -0.05 0.05 -0.04 2.15 2.17 2b2xM1 GLN 28 HB3 0.06 -0.00 0.08 -0.04 2.02 2.11 2b2xM1 GLN 28 HG2 0.07 -0.02 -0.37 -0.04 2.40 2.05 2b2xM1 GLN 28 HG3 0.09 0.03 -0.00 -0.04 2.39 2.47 2b2xM1 GLN 28 HE21 0.03 0.02 -0.00 -0.04 6.97 6.97 2b2xM1 GLN 28 HE22 0.05 -0.05 0.01 -0.04 7.69 7.66 2b2xM1 VAL 29 H 0.16 0.71 0.36 -0.55 8.24 8.91 2b2xM1 VAL 29 HA 0.12 0.10 0.69 -0.75 4.13 4.29 2b2xM1 VAL 29 HB 0.10 -0.10 0.15 -0.04 2.12 2.23 2b2xM1 VAL 29 HG13 0.09 0.05 -0.13 -0.04 0.97 0.93 2b2xM1 VAL 29 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.83 2b2xM1 ASN 30 H 0.15 0.16 0.13 -0.55 8.53 8.43 2b2xM1 ASN 30 HA 0.11 0.17 0.93 -0.75 4.76 5.22 2b2xM1 ASN 30 HB2 -0.06 0.03 0.20 -0.04 2.88 3.01 2b2xM1 ASN 30 HB3 0.05 0.00 0.06 -0.04 2.79 2.86 2b2xM1 ASN 30 HD21 0.14 0.02 0.00 -0.04 7.03 7.15 2b2xM1 ASN 30 HD22 0.07 0.01 0.02 -0.04 7.74 7.80 2b2xM1 HIS 31 H 0.04 0.18 -0.20 -0.55 8.41 7.88 2b2xM1 HIS 31 HA -0.12 0.16 0.44 -0.75 4.63 4.35 2b2xM1 HIS 31 HB2 0.14 -0.08 -0.12 -0.04 3.26 3.17 2b2xM1 HIS 31 HB3 -0.57 -0.04 -0.05 -0.04 3.20 2.51 2b2xM1 HIS 31 HD2 0.31 -0.06 -0.10 -0.04 6.97 7.08 2b2xM1 HIS 31 HE1 0.07 0.07 0.02 -0.04 7.75 7.87 2b2xM1 MET 32 H -0.43 0.19 0.15 -0.55 8.47 7.83 2b2xM1 MET 32 HA -0.47 0.23 0.90 -0.75 4.52 4.43 2b2xM1 MET 32 HB2 -1.29 0.01 -0.26 -0.04 2.15 0.57 2b2xM1 MET 32 HB3 -0.29 0.03 -0.09 -0.04 2.03 1.64 2b2xM1 MET 32 HG2 -0.38 0.01 -0.10 -0.04 2.63 2.12 2b2xM1 MET 32 HG3 -0.71 0.10 0.01 -0.04 2.56 1.92 2b2xM1 MET 32 HE3 -0.24 0.01 -0.18 -0.04 2.10 1.66 2b2xM1 PHE 33 H -0.30 0.48 0.38 -0.55 8.34 8.36 2b2xM1 PHE 33 HA -0.10 0.20 0.93 -0.75 4.62 4.90 2b2xM1 PHE 33 HB2 -0.30 0.04 0.03 -0.04 3.15 2.88 2b2xM1 PHE 33 HB3 -0.33 0.08 0.13 -0.04 3.06 2.89 2b2xM1 PHE 33 HD2 -0.41 0.16 0.02 -0.04 7.28 7.01 2b2xM1 PHE 33 HE2 -1.31 0.02 -0.06 -0.04 7.38 5.99 2b2xM1 PHE 33 HZ -2.30 0.06 -0.04 -0.04 7.32 5.00 2b2xM1 TRP 34 H 0.19 0.78 0.43 -0.55 7.97 8.82 2b2xM1 TRP 34 HA 0.19 0.44 1.11 -0.75 4.62 5.61 2b2xM1 TRP 34 HB2 0.17 -0.10 0.01 -0.04 3.23 3.26 2b2xM1 TRP 34 HB3 0.23 0.04 -0.03 -0.04 3.23 3.43 2b2xM1 TRP 34 HD1 -0.01 -0.01 -0.38 -0.04 7.22 6.78 2b2xM1 TRP 34 HE1 0.05 0.05 -0.27 -0.04 10.20 9.99 2b2xM1 TRP 34 HE3 0.20 0.02 -0.38 -0.04 7.59 7.39 2b2xM1 TRP 34 HZ2 0.11 0.00 -0.47 -0.04 7.44 7.04 2b2xM1 TRP 34 HZ3 0.11 0.03 -0.26 -0.04 7.13 6.96 2b2xM1 TRP 34 HH2 0.08 0.04 -0.43 -0.04 7.19 6.84 2b2xM1 TYR 35 H 0.60 0.51 0.37 -0.55 8.29 9.22 2b2xM1 TYR 35 HA 0.32 0.21 0.99 -0.75 4.56 5.33 2b2xM1 TYR 35 HB2 0.26 -0.04 0.00 -0.04 3.06 3.24 2b2xM1 TYR 35 HB3 0.15 0.01 -0.06 -0.04 2.98 3.03 2b2xM1 TYR 35 HD2 0.20 0.06 -0.39 -0.04 7.15 6.98 2b2xM1 TYR 35 HE2 -0.03 -0.01 -0.21 -0.04 6.85 6.56 2b2xM1 GLN 36 H 0.04 0.52 0.26 -0.55 8.47 8.74 2b2xM1 GLN 36 HA -0.58 0.21 1.03 -0.75 4.36 4.26 2b2xM1 GLN 36 HB2 -1.84 -0.03 -0.04 -0.04 2.15 0.19 2b2xM1 GLN 36 HB3 -1.29 0.01 0.09 -0.04 2.02 0.78 2b2xM1 GLN 36 HG2 -0.75 0.01 -0.36 -0.04 2.40 1.25 2b2xM1 GLN 36 HG3 -1.46 0.02 -0.13 -0.04 2.39 0.77 2b2xM1 GLN 36 HE21 -0.30 0.00 -0.08 -0.04 6.97 6.54 2b2xM1 GLN 36 HE22 -0.44 0.06 -0.15 -0.04 7.69 7.12 2b2xM1 GLN 37 H -0.31 0.72 0.30 -0.55 8.47 8.64 2b2xM1 GLN 37 HA -0.12 0.22 0.96 -0.75 4.36 4.67 2b2xM1 GLN 37 HB2 0.05 -0.09 -0.12 -0.04 2.15 1.95 2b2xM1 GLN 37 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 2b2xM1 GLN 37 HG2 -0.00 -0.05 -0.36 -0.04 2.40 1.94 2b2xM1 GLN 37 HG3 -0.03 0.18 -0.18 -0.04 2.39 2.33 2b2xM1 GLN 37 HE21 -0.09 -0.10 -0.01 -0.04 6.97 6.72 2b2xM1 GLN 37 HE22 -0.05 0.35 0.09 -0.04 7.69 8.04 2b2xM1 LYS 38 H -0.11 0.24 0.06 -0.55 8.42 8.05 2b2xM1 LYS 38 HA -0.13 0.17 0.94 -0.75 4.32 4.54 2b2xM1 LYS 38 HB2 -0.09 -0.02 -0.01 -0.04 1.87 1.71 2b2xM1 LYS 38 HB3 -0.17 0.06 0.10 -0.04 1.79 1.74 2b2xM1 LYS 38 HG2 -0.34 -0.01 -0.30 -0.04 1.46 0.77 2b2xM1 LYS 38 HG3 -0.20 -0.01 -0.07 -0.04 1.46 1.14 2b2xM1 LYS 38 HD2 -0.24 -0.02 -0.05 -0.04 1.69 1.34 2b2xM1 LYS 38 HD3 -0.19 -0.06 -0.01 -0.04 1.68 1.38 2b2xM1 LYS 38 HE2 -0.75 -0.06 0.05 -0.04 2.99 2.19 2b2xM1 LYS 38 HE3 -0.57 0.13 -0.01 -0.04 2.99 2.49 2b2xM1 PRO 39 HA 0.04 -0.03 0.43 -0.51 4.44 4.37 2b2xM1 PRO 39 HB2 0.09 0.02 0.13 -0.04 2.28 2.48 2b2xM1 PRO 39 HB3 0.08 -0.00 0.09 -0.04 2.02 2.15 2b2xM1 PRO 39 HG2 0.22 0.04 0.09 -0.04 2.03 2.34 2b2xM1 PRO 39 HG3 0.12 0.03 0.11 -0.04 2.03 2.24 2b2xM1 PRO 39 HD2 0.11 0.15 0.20 -0.04 3.68 4.09 2b2xM1 PRO 39 HD3 0.05 0.16 0.25 -0.04 3.65 4.08 2b2xM1 GLY 40 H 0.02 0.10 0.20 -0.55 8.43 8.21 2b2xM1 GLY 40 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 2b2xM1 GLY 40 HA3 0.02 0.04 0.42 -0.51 4.01 3.99 2b2xM1 LYS 41 H -0.01 0.57 -0.16 -0.55 8.42 8.27 2b2xM1 LYS 41 HA -0.01 0.16 1.01 -0.75 4.32 4.72 2b2xM1 LYS 41 HB2 -0.03 0.01 -0.02 -0.04 1.87 1.78 2b2xM1 LYS 41 HB3 -0.02 0.06 0.09 -0.04 1.79 1.88 2b2xM1 LYS 41 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 2b2xM1 LYS 41 HG3 -0.00 0.04 -0.30 -0.04 1.46 1.16 2b2xM1 LYS 41 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2b2xM1 LYS 41 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.54 2b2xM1 LYS 41 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2b2xM1 LYS 41 HE3 -0.02 0.08 -0.00 -0.04 2.99 3.01 2b2xM1 ALA 42 H -0.01 0.07 0.15 -0.55 8.40 8.06 2b2xM1 ALA 42 HA -0.04 0.08 0.54 -0.75 4.34 4.16 2b2xM1 ALA 42 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 2b2xM1 PRO 43 HA -0.00 0.12 0.37 -0.51 4.44 4.42 2b2xM1 PRO 43 HB2 -0.08 -0.02 -0.09 -0.04 2.28 2.05 2b2xM1 PRO 43 HB3 -0.06 -0.01 -0.06 -0.04 2.02 1.85 2b2xM1 PRO 43 HG2 -0.26 0.01 0.02 -0.04 2.03 1.75 2b2xM1 PRO 43 HG3 -0.18 0.06 0.02 -0.04 2.03 1.89 2b2xM1 PRO 43 HD2 -0.08 0.06 0.19 -0.04 3.68 3.81 2b2xM1 PRO 43 HD3 -0.09 0.15 0.23 -0.04 3.65 3.90 2b2xM1 LYS 44 H 0.12 0.33 0.22 -0.55 8.42 8.54 2b2xM1 LYS 44 HA 0.17 0.22 0.97 -0.75 4.32 4.92 2b2xM1 LYS 44 HB2 0.17 -0.04 0.12 -0.04 1.87 2.08 2b2xM1 LYS 44 HB3 0.30 0.07 -0.00 -0.04 1.79 2.12 2b2xM1 LYS 44 HG2 0.08 0.04 -0.11 -0.04 1.46 1.43 2b2xM1 LYS 44 HG3 0.02 0.08 -0.09 -0.04 1.46 1.43 2b2xM1 LYS 44 HD2 0.21 -0.02 -0.03 -0.04 1.69 1.81 2b2xM1 LYS 44 HD3 0.17 -0.00 -0.02 -0.04 1.68 1.79 2b2xM1 LYS 44 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.97 2b2xM1 LYS 44 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2b2xM1 PRO 45 HA -0.01 0.04 0.47 -0.51 4.44 4.43 2b2xM1 PRO 45 HB2 0.05 0.01 0.08 -0.04 2.28 2.37 2b2xM1 PRO 45 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 2b2xM1 PRO 45 HG2 0.06 0.02 0.06 -0.04 2.03 2.13 2b2xM1 PRO 45 HG3 0.19 0.03 0.02 -0.04 2.03 2.23 2b2xM1 PRO 45 HD2 0.13 0.11 0.19 -0.04 3.68 4.08 2b2xM1 PRO 45 HD3 0.17 0.21 0.15 -0.04 3.65 4.14 2b2xM1 TRP 46 H 0.13 0.47 0.42 -0.55 7.97 8.45 2b2xM1 TRP 46 HA -0.03 0.22 1.00 -0.75 4.62 5.05 2b2xM1 TRP 46 HB2 0.06 -0.06 -0.08 -0.04 3.23 3.10 2b2xM1 TRP 46 HB3 0.09 -0.06 -0.21 -0.04 3.23 3.01 2b2xM1 TRP 46 HD1 -0.17 -0.02 -0.21 -0.04 7.22 6.77 2b2xM1 TRP 46 HE1 -2.77 -0.02 -0.10 -0.04 10.20 7.27 2b2xM1 TRP 46 HE3 -0.05 0.11 -0.26 -0.04 7.59 7.35 2b2xM1 TRP 46 HZ2 -0.54 -0.03 -0.03 -0.04 7.44 6.80 2b2xM1 TRP 46 HZ3 -0.07 0.01 -0.08 -0.04 7.13 6.95 2b2xM1 TRP 46 HH2 -0.11 0.01 -0.04 -0.04 7.19 7.02 2b2xM1 ILE 47 H 0.27 0.38 0.25 -0.55 8.25 8.61 2b2xM1 ILE 47 HA 0.06 0.39 0.87 -0.75 4.18 4.74 2b2xM1 ILE 47 HB 0.33 -0.13 -0.05 -0.04 1.89 2.00 2b2xM1 ILE 47 HG12 -0.05 0.15 -0.25 -0.04 1.49 1.29 2b2xM1 ILE 47 HG13 0.17 -0.14 -0.56 -0.04 1.21 0.64 2b2xM1 ILE 47 HG23 0.01 0.03 -0.45 -0.04 0.93 0.49 2b2xM1 ILE 47 HD13 -0.11 -0.02 -0.31 -0.04 0.88 0.41 2b2xM1 TYR 48 H -0.10 0.72 0.16 -0.55 8.29 8.52 2b2xM1 TYR 48 HA -0.08 0.13 0.99 -0.75 4.56 4.85 2b2xM1 TYR 48 HB2 0.19 -0.04 0.03 -0.04 3.06 3.20 2b2xM1 TYR 48 HB3 0.06 0.02 -0.15 -0.04 2.98 2.87 2b2xM1 TYR 48 HD2 -0.07 -0.02 -0.26 -0.04 7.15 6.76 2b2xM1 TYR 48 HE2 -0.18 0.07 -0.31 -0.04 6.85 6.40 2b2xM1 LEU 49 H -1.29 0.15 0.12 -0.55 8.37 6.80 2b2xM1 LEU 49 HA -1.01 0.00 0.37 -0.75 4.35 2.96 2b2xM1 LEU 49 HB2 -0.35 0.12 -0.02 -0.04 1.64 1.34 2b2xM1 LEU 49 HB3 -0.35 0.03 0.26 -0.04 1.64 1.53 2b2xM1 LEU 49 HG 0.04 -0.05 -0.06 -0.04 1.64 1.53 2b2xM1 LEU 49 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.77 2b2xM1 LEU 49 HD23 -0.41 0.00 0.03 -0.04 0.89 0.47 2b2xM1 THR 50 H -0.53 0.58 -0.04 -0.55 8.28 7.74 2b2xM1 THR 50 HA 0.02 0.02 0.26 -0.75 4.39 3.94 2b2xM1 THR 50 HB 0.18 0.22 0.01 -0.04 4.32 4.68 2b2xM1 THR 50 HG23 0.22 0.05 -0.30 -0.04 1.22 1.15 2b2xM1 SER 51 H -0.02 0.48 0.05 -0.55 8.46 8.42 2b2xM1 SER 51 HA -0.07 0.11 0.89 -0.75 4.49 4.67 2b2xM1 SER 51 HB2 -0.16 -0.09 0.26 -0.04 3.95 3.92 2b2xM1 SER 51 HB3 -0.06 0.24 0.00 -0.04 3.93 4.07 2b2xM1 TYR 52 H -0.11 0.40 0.08 -0.55 8.29 8.11 2b2xM1 TYR 52 HA -0.26 0.10 0.76 -0.75 4.56 4.41 2b2xM1 TYR 52 HB2 -1.59 0.11 0.14 -0.04 3.06 1.68 2b2xM1 TYR 52 HB3 -0.85 0.03 -0.03 -0.04 2.98 2.09 2b2xM1 TYR 52 HD2 -0.23 0.10 0.12 -0.04 7.15 7.10 2b2xM1 TYR 52 HE2 -0.04 -0.00 0.05 -0.04 6.85 6.82 2b2xM1 LEU 53 H -0.09 0.14 0.19 -0.55 8.37 8.06 2b2xM1 LEU 53 HA -0.11 0.20 0.77 -0.75 4.35 4.45 2b2xM1 LEU 53 HB2 -0.09 -0.09 0.10 -0.04 1.64 1.52 2b2xM1 LEU 53 HB3 -0.22 0.11 0.04 -0.04 1.64 1.54 2b2xM1 LEU 53 HG -0.10 -0.04 0.06 -0.04 1.64 1.51 2b2xM1 LEU 53 HD13 -0.08 0.09 -0.04 -0.04 0.93 0.86 2b2xM1 LEU 53 HD23 -0.11 -0.01 -0.31 -0.04 0.89 0.42 2b2xM1 ALA 54 H -0.11 0.54 0.12 -0.55 8.40 8.40 2b2xM1 ALA 54 HA 0.14 -0.01 0.39 -0.75 4.34 4.11 2b2xM1 ALA 54 HB3 -0.04 0.00 -0.13 -0.04 1.41 1.21 2b2xM1 SER 55 H -0.03 0.06 0.12 -0.55 8.46 8.06 2b2xM1 SER 55 HA -0.05 0.04 0.38 -0.75 4.49 4.11 2b2xM1 SER 55 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 2b2xM1 SER 55 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.99 2b2xM1 GLY 56 H -0.08 0.13 0.14 -0.55 8.43 8.08 2b2xM1 GLY 56 HA2 -0.06 -0.05 0.31 -0.51 4.01 3.70 2b2xM1 GLY 56 HA3 -0.07 0.16 0.70 -0.51 4.01 4.29 2b2xM1 VAL 57 H -0.28 0.44 -0.24 -0.55 8.24 7.60 2b2xM1 VAL 57 HA -0.72 0.09 0.56 -0.75 4.13 3.31 2b2xM1 VAL 57 HB -0.51 0.07 0.12 -0.04 2.12 1.76 2b2xM1 VAL 57 HG13 -0.99 0.03 -0.11 -0.04 0.97 -0.15 2b2xM1 VAL 57 HG23 -1.61 0.02 -0.00 -0.04 0.95 -0.69 2b2xM1 PRO 58 HA 0.01 0.02 0.44 -0.51 4.44 4.39 2b2xM1 PRO 58 HB2 0.14 -0.13 0.05 -0.04 2.28 2.31 2b2xM1 PRO 58 HB3 0.10 0.06 0.13 -0.04 2.02 2.27 2b2xM1 PRO 58 HG2 0.64 -0.03 0.06 -0.04 2.03 2.66 2b2xM1 PRO 58 HG3 0.35 0.05 0.07 -0.04 2.03 2.45 2b2xM1 PRO 58 HD2 -0.19 0.08 0.25 -0.04 3.68 3.78 2b2xM1 PRO 58 HD3 0.03 0.27 0.26 -0.04 3.65 4.17 2b2xM1 SER 59 H 0.01 0.10 0.18 -0.55 8.46 8.21 2b2xM1 SER 59 HA -0.01 0.22 0.46 -0.75 4.49 4.40 2b2xM1 SER 59 HB2 -0.02 0.04 0.12 -0.04 3.95 4.04 2b2xM1 SER 59 HB3 -0.02 0.01 0.16 -0.04 3.93 4.04 2b2xM1 ARG 60 H 0.04 0.01 -0.37 -0.55 8.46 7.59 2b2xM1 ARG 60 HA -0.07 0.06 0.41 -0.75 4.34 3.98 2b2xM1 ARG 60 HB2 -0.19 -0.22 0.09 -0.04 1.90 1.54 2b2xM1 ARG 60 HB3 -0.07 0.01 0.08 -0.04 1.80 1.79 2b2xM1 ARG 60 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 2b2xM1 ARG 60 HG3 -0.38 0.07 -0.19 -0.04 1.67 1.13 2b2xM1 ARG 60 HD2 -0.19 0.06 -0.09 -0.04 3.22 2.97 2b2xM1 ARG 60 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 2b2xM1 PHE 61 H 0.19 0.35 -0.45 -0.55 8.34 7.88 2b2xM1 PHE 61 HA -0.04 0.22 0.87 -0.75 4.62 4.92 2b2xM1 PHE 61 HB2 -0.10 0.15 0.01 -0.04 3.15 3.17 2b2xM1 PHE 61 HB3 -0.01 -0.02 -0.08 -0.04 3.06 2.91 2b2xM1 PHE 61 HD2 0.12 0.05 -0.08 -0.04 7.28 7.33 2b2xM1 PHE 61 HE2 0.16 -0.01 -0.09 -0.04 7.38 7.40 2b2xM1 PHE 61 HZ 0.31 0.03 -0.07 -0.04 7.32 7.55 2b2xM1 SER 62 H 0.02 0.44 0.38 -0.55 8.46 8.75 2b2xM1 SER 62 HA -0.05 0.14 0.59 -0.75 4.49 4.42 2b2xM1 SER 62 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 2b2xM1 SER 62 HB3 -0.06 0.13 -0.19 -0.04 3.93 3.77 2b2xM1 GLY 63 H -0.08 0.29 0.26 -0.55 8.43 8.35 2b2xM1 GLY 63 HA2 -0.12 0.15 1.05 -0.51 4.01 4.58 2b2xM1 GLY 63 HA3 -0.06 0.10 0.42 -0.51 4.01 3.95 2b2xM1 SER 64 H 0.03 0.59 0.37 -0.55 8.46 8.91 2b2xM1 SER 64 HA 0.02 0.16 0.73 -0.75 4.49 4.64 2b2xM1 SER 64 HB2 -0.04 0.06 -0.20 -0.04 3.95 3.73 2b2xM1 SER 64 HB3 -0.03 -0.03 -0.07 -0.04 3.93 3.75 2b2xM1 GLY 65 H -0.07 0.18 0.19 -0.55 8.43 8.17 2b2xM1 GLY 65 HA2 -0.26 0.08 0.43 -0.51 4.01 3.74 2b2xM1 GLY 65 HA3 -0.50 0.12 1.05 -0.51 4.01 4.16 2b2xM1 SER 66 H -0.76 0.60 0.23 -0.55 8.46 7.98 2b2xM1 SER 66 HA -0.22 0.10 0.39 -0.75 4.49 4.01 2b2xM1 SER 66 HB2 -0.07 -0.04 0.12 -0.04 3.95 3.92 2b2xM1 SER 66 HB3 -0.13 0.17 -0.07 -0.04 3.93 3.86 2b2xM1 GLY 67 H 0.05 0.19 0.14 -0.55 8.43 8.26 2b2xM1 GLY 67 HA2 0.07 0.01 0.41 -0.51 4.01 3.99 2b2xM1 GLY 67 HA3 0.01 0.01 0.45 -0.51 4.01 3.97 2b2xM1 THR 68 H 0.02 0.13 0.34 -0.55 8.28 8.22 2b2xM1 THR 68 HA 0.17 0.23 1.01 -0.75 4.39 5.04 2b2xM1 THR 68 HB 0.07 0.13 0.14 -0.04 4.32 4.62 2b2xM1 THR 68 HG23 0.06 -0.01 -0.34 -0.04 1.22 0.89 2b2xM1 ASP 69 H -0.05 0.30 0.21 -0.55 8.40 8.31 2b2xM1 ASP 69 HA 0.10 0.26 1.08 -0.75 4.63 5.31 2b2xM1 ASP 69 HB2 -0.05 -0.03 0.20 -0.04 2.71 2.79 2b2xM1 ASP 69 HB3 0.00 0.03 -0.03 -0.04 2.70 2.67 2b2xM1 TYR 70 H 0.28 0.64 0.26 -0.55 8.29 8.92 2b2xM1 TYR 70 HA 0.12 0.16 1.11 -0.75 4.56 5.19 2b2xM1 TYR 70 HB2 0.11 0.04 0.04 -0.04 3.06 3.21 2b2xM1 TYR 70 HB3 0.29 0.06 -0.00 -0.04 2.98 3.29 2b2xM1 TYR 70 HD2 0.07 0.10 -0.38 -0.04 7.15 6.89 2b2xM1 TYR 70 HE2 0.01 0.17 -0.48 -0.04 6.85 6.51 2b2xM1 THR 71 H 0.25 0.90 0.41 -0.55 8.28 9.29 2b2xM1 THR 71 HA 0.27 0.29 1.09 -0.75 4.39 5.27 2b2xM1 THR 71 HB -0.01 0.09 -0.03 -0.04 4.32 4.32 2b2xM1 THR 71 HG23 0.05 -0.02 -0.34 -0.04 1.22 0.87 2b2xM1 LEU 72 H -0.35 0.61 0.36 -0.55 8.37 8.45 2b2xM1 LEU 72 HA -0.55 0.23 0.99 -0.75 4.35 4.27 2b2xM1 LEU 72 HB2 -2.61 -0.02 -0.05 -0.04 1.64 -1.09 2b2xM1 LEU 72 HB3 -1.14 -0.05 0.08 -0.04 1.64 0.49 2b2xM1 LEU 72 HG -0.31 0.12 0.01 -0.04 1.64 1.42 2b2xM1 LEU 72 HD13 -0.21 -0.02 -0.15 -0.04 0.93 0.51 2b2xM1 LEU 72 HD23 -0.32 -0.01 -0.41 -0.04 0.89 0.12 2b2xM1 THR 73 H -0.19 0.76 0.33 -0.55 8.28 8.63 2b2xM1 THR 73 HA -0.18 0.29 1.15 -0.75 4.39 4.90 2b2xM1 THR 73 HB -0.11 -0.03 -0.04 -0.04 4.32 4.10 2b2xM1 THR 73 HG23 -0.11 0.01 -0.28 -0.04 1.22 0.80 2b2xM1 ILE 74 H -0.19 0.61 0.24 -0.55 8.25 8.36 2b2xM1 ILE 74 HA -0.45 0.27 0.86 -0.75 4.18 4.12 2b2xM1 ILE 74 HB -0.25 -0.08 0.09 -0.04 1.89 1.61 2b2xM1 ILE 74 HG12 -0.71 0.05 -0.19 -0.04 1.49 0.59 2b2xM1 ILE 74 HG13 -0.29 -0.03 -0.21 -0.04 1.21 0.64 2b2xM1 ILE 74 HG23 -0.54 -0.03 -0.29 -0.04 0.93 0.03 2b2xM1 ILE 74 HD13 -0.23 -0.00 -0.12 -0.04 0.88 0.48 2b2xM1 SER 75 H -0.20 0.83 0.22 -0.55 8.46 8.76 2b2xM1 SER 75 HA -0.10 0.01 0.42 -0.75 4.49 4.06 2b2xM1 SER 75 HB2 -0.07 -0.03 0.02 -0.04 3.95 3.82 2b2xM1 SER 75 HB3 -0.09 0.04 0.08 -0.04 3.93 3.92 2b2xM1 SER 76 H -0.14 0.07 -0.14 -0.55 8.46 7.71 2b2xM1 SER 76 HA -0.07 0.40 0.73 -0.75 4.49 4.79 2b2xM1 SER 76 HB2 -0.05 0.05 -0.11 -0.04 3.95 3.80 2b2xM1 SER 76 HB3 -0.06 -0.09 0.09 -0.04 3.93 3.83 2b2xM1 LEU 77 H -0.07 0.82 -0.06 -0.55 8.37 8.51 2b2xM1 LEU 77 HA -0.09 -0.01 0.26 -0.75 4.35 3.75 2b2xM1 LEU 77 HB2 -0.05 0.23 0.02 -0.04 1.64 1.80 2b2xM1 LEU 77 HB3 -0.02 -0.09 -0.12 -0.04 1.64 1.38 2b2xM1 LEU 77 HG -0.04 -0.01 -0.16 -0.04 1.64 1.39 2b2xM1 LEU 77 HD13 0.02 -0.02 -0.33 -0.04 0.93 0.56 2b2xM1 LEU 77 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.69 2b2xM1 GLN 78 H 0.00 0.15 0.18 -0.55 8.47 8.25 2b2xM1 GLN 78 HA 0.02 0.22 0.93 -0.75 4.36 4.77 2b2xM1 GLN 78 HB2 0.07 -0.02 0.09 -0.04 2.15 2.25 2b2xM1 GLN 78 HB3 0.06 -0.05 0.08 -0.04 2.02 2.06 2b2xM1 GLN 78 HG2 -0.00 0.16 -0.05 -0.04 2.40 2.47 2b2xM1 GLN 78 HG3 0.03 -0.03 0.02 -0.04 2.39 2.37 2b2xM1 GLN 78 HE21 -0.01 -0.05 -0.09 -0.04 6.97 6.78 2b2xM1 GLN 78 HE22 -0.02 0.14 -0.22 -0.04 7.69 7.55 2b2xM1 PRO 79 HA 0.10 0.08 0.40 -0.51 4.44 4.51 2b2xM1 PRO 79 HB2 0.06 0.11 -0.03 -0.04 2.28 2.37 2b2xM1 PRO 79 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2b2xM1 PRO 79 HG2 0.05 -0.00 0.10 -0.04 2.03 2.14 2b2xM1 PRO 79 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2b2xM1 PRO 79 HD2 0.03 0.10 0.26 -0.04 3.68 4.03 2b2xM1 PRO 79 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 2b2xM1 GLU 80 H 0.10 0.08 -0.25 -0.55 8.60 7.98 2b2xM1 GLU 80 HA 0.17 0.16 0.50 -0.75 4.29 4.36 2b2xM1 GLU 80 HB2 0.06 0.05 0.12 -0.04 2.09 2.28 2b2xM1 GLU 80 HB3 0.08 -0.05 0.08 -0.04 1.99 2.06 2b2xM1 GLU 80 HG2 0.12 -0.07 -0.17 -0.04 2.34 2.17 2b2xM1 GLU 80 HG3 0.08 0.07 -0.29 -0.04 2.34 2.16 2b2xM1 ASP 81 H 0.13 0.48 -0.52 -0.55 8.40 7.94 2b2xM1 ASP 81 HA 0.15 0.14 0.53 -0.75 4.63 4.69 2b2xM1 ASP 81 HB2 0.13 0.12 0.02 -0.04 2.71 2.94 2b2xM1 ASP 81 HB3 0.27 -0.02 0.02 -0.04 2.70 2.92 2b2xM1 PHE 82 H 0.24 0.22 -0.33 -0.55 8.34 7.91 2b2xM1 PHE 82 HA 0.10 0.07 0.36 -0.75 4.62 4.39 2b2xM1 PHE 82 HB2 0.04 0.06 0.19 -0.04 3.15 3.40 2b2xM1 PHE 82 HB3 0.03 -0.06 0.11 -0.04 3.06 3.10 2b2xM1 PHE 82 HD2 0.00 0.21 -0.00 -0.04 7.28 7.45 2b2xM1 PHE 82 HE2 -0.02 -0.05 0.01 -0.04 7.38 7.29 2b2xM1 PHE 82 HZ -0.02 -0.10 -0.00 -0.04 7.32 7.15 2b2xM1 ALA 83 H 0.15 0.38 0.44 -0.55 8.40 8.82 2b2xM1 ALA 83 HA -0.11 -0.01 0.43 -0.75 4.34 3.90 2b2xM1 ALA 83 HB3 -0.55 0.10 -0.10 -0.04 1.41 0.82 2b2xM1 THR 84 H -0.21 0.69 0.36 -0.55 8.28 8.57 2b2xM1 THR 84 HA -0.06 0.27 0.94 -0.75 4.39 4.78 2b2xM1 THR 84 HB -0.11 -0.00 0.14 -0.04 4.32 4.31 2b2xM1 THR 84 HG23 -0.44 -0.01 -0.22 -0.04 1.22 0.51 2b2xM1 TYR 85 H 0.13 0.65 0.35 -0.55 8.29 8.87 2b2xM1 TYR 85 HA 0.04 0.32 1.13 -0.75 4.56 5.29 2b2xM1 TYR 85 HB2 0.11 -0.03 0.13 -0.04 3.06 3.24 2b2xM1 TYR 85 HB3 0.25 -0.02 -0.03 -0.04 2.98 3.14 2b2xM1 TYR 85 HD2 -0.09 0.06 -0.08 -0.04 7.15 7.00 2b2xM1 TYR 85 HE2 -0.33 0.04 -0.08 -0.04 6.85 6.43 2b2xM1 TYR 86 H 0.47 0.61 0.34 -0.55 8.29 9.15 2b2xM1 TYR 86 HA 0.21 0.06 1.04 -0.75 4.56 5.12 2b2xM1 TYR 86 HB2 0.29 -0.05 0.09 -0.04 3.06 3.36 2b2xM1 TYR 86 HB3 0.29 0.10 0.01 -0.04 2.98 3.35 2b2xM1 TYR 86 HD2 0.06 0.12 -0.16 -0.04 7.15 7.13 2b2xM1 TYR 86 HE2 -0.04 0.06 -0.18 -0.04 6.85 6.65 2b2xM1 CYS 87 H -0.01 0.03 0.19 -0.55 8.50 8.15 2b2xM1 CYS 87 HA -0.93 0.36 0.98 -0.75 4.58 4.24 2b2xM1 CYS 87 HB2 -0.95 0.00 0.06 -0.04 2.97 2.04 2b2xM1 CYS 87 HB3 -2.39 0.03 -0.02 -0.04 2.97 0.55 2b2xM1 GLN 88 H -0.38 0.36 0.35 -0.55 8.47 8.26 2b2xM1 GLN 88 HA -0.19 0.22 0.80 -0.75 4.36 4.43 2b2xM1 GLN 88 HB2 -0.20 0.07 -0.37 -0.04 2.15 1.60 2b2xM1 GLN 88 HB3 -0.01 -0.10 -0.15 -0.04 2.02 1.72 2b2xM1 GLN 88 HG2 -0.56 0.26 0.02 -0.04 2.40 2.08 2b2xM1 GLN 88 HG3 -1.85 -0.04 -0.19 -0.04 2.39 0.26 2b2xM1 GLN 88 HE21 -0.57 -0.09 -0.25 -0.04 6.97 6.02 2b2xM1 GLN 88 HE22 -0.34 0.29 -0.18 -0.04 7.69 7.42 2b2xM1 GLN 89 H -0.11 0.57 0.33 -0.55 8.47 8.71 2b2xM1 GLN 89 HA -0.01 0.15 1.02 -0.75 4.36 4.76 2b2xM1 GLN 89 HB2 0.09 -0.11 0.13 -0.04 2.15 2.22 2b2xM1 GLN 89 HB3 -0.05 0.04 -0.03 -0.04 2.02 1.94 2b2xM1 GLN 89 HG2 0.05 0.04 -0.09 -0.04 2.40 2.35 2b2xM1 GLN 89 HG3 0.02 0.11 0.13 -0.04 2.39 2.61 2b2xM1 GLN 89 HE21 0.19 0.39 -0.00 -0.04 6.97 7.51 2b2xM1 GLN 89 HE22 0.11 0.09 0.12 -0.04 7.69 7.97 2b2xM1 TRP 90 H 0.40 0.15 0.17 -0.55 7.97 8.14 2b2xM1 TRP 90 HA -0.09 0.25 0.90 -0.75 4.62 4.93 2b2xM1 TRP 90 HB2 -0.56 0.04 0.13 -0.04 3.23 2.80 2b2xM1 TRP 90 HB3 -0.62 0.02 -0.10 -0.04 3.23 2.49 2b2xM1 TRP 90 HD1 0.12 -0.03 -0.15 -0.04 7.22 7.12 2b2xM1 TRP 90 HE1 0.23 -0.03 -0.09 -0.04 10.20 10.27 2b2xM1 TRP 90 HE3 -0.54 0.02 -0.04 -0.04 7.59 6.99 2b2xM1 TRP 90 HZ2 0.15 0.01 -0.04 -0.04 7.44 7.52 2b2xM1 TRP 90 HZ3 -0.19 0.02 -0.03 -0.04 7.13 6.88 2b2xM1 TRP 90 HH2 0.04 0.01 -0.03 -0.04 7.19 7.18 2b2xM1 SER 91 H 0.40 0.04 0.05 -0.55 8.46 8.40 2b2xM1 SER 91 HA 0.16 0.17 0.63 -0.75 4.49 4.70 2b2xM1 SER 91 HB2 0.19 0.08 0.08 -0.04 3.95 4.26 2b2xM1 SER 91 HB3 0.16 0.06 0.15 -0.04 3.93 4.26 2b2xM1 GLY 92 H 0.27 0.08 -0.22 -0.55 8.43 8.01 2b2xM1 GLY 92 HA2 0.07 0.21 0.85 -0.51 4.01 4.64 2b2xM1 GLY 92 HA3 0.09 0.04 0.12 -0.51 4.01 3.76 2b2xM1 ASN 93 H -0.02 0.21 0.07 -0.55 8.53 8.25 2b2xM1 ASN 93 HA -0.20 -0.02 0.65 -0.75 4.76 4.43 2b2xM1 ASN 93 HB2 -0.11 0.04 0.09 -0.04 2.88 2.85 2b2xM1 ASN 93 HB3 -0.22 -0.00 0.03 -0.04 2.79 2.55 2b2xM1 ASN 93 HD21 -0.40 0.04 -0.17 -0.04 7.03 6.45 2b2xM1 ASN 93 HD22 -0.70 -0.01 -0.18 -0.04 7.74 6.81 2b2xM1 PRO 94 HA -0.23 -0.04 0.43 -0.51 4.44 4.09 2b2xM1 PRO 94 HB2 -0.01 0.12 0.04 -0.04 2.28 2.40 2b2xM1 PRO 94 HB3 -0.07 -0.02 0.11 -0.04 2.02 1.99 2b2xM1 PRO 94 HG2 0.03 0.07 -0.02 -0.04 2.03 2.08 2b2xM1 PRO 94 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 2b2xM1 PRO 94 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 2b2xM1 PRO 94 HD3 -0.03 0.07 0.23 -0.04 3.65 3.88 2b2xM1 TRP 95 H -0.18 -0.00 0.18 -0.55 7.97 7.43 2b2xM1 TRP 95 HA -0.00 0.17 0.57 -0.75 4.62 4.61 2b2xM1 TRP 95 HB2 -0.02 -0.07 0.13 -0.04 3.23 3.22 2b2xM1 TRP 95 HB3 -0.08 0.07 0.11 -0.04 3.23 3.28 2b2xM1 TRP 95 HD1 0.06 0.05 -0.01 -0.04 7.22 7.28 2b2xM1 TRP 95 HE1 -0.02 0.18 0.00 -0.04 10.20 10.33 2b2xM1 TRP 95 HE3 -0.00 -0.00 0.02 -0.04 7.59 7.57 2b2xM1 TRP 95 HZ2 -0.07 0.01 -0.00 -0.04 7.44 7.34 2b2xM1 TRP 95 HZ3 -0.00 -0.01 -0.00 -0.04 7.13 7.08 2b2xM1 TRP 95 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.11 2b2xM1 THR 96 H 0.11 0.21 0.35 -0.55 8.28 8.41 2b2xM1 THR 96 HA 0.15 0.16 0.91 -0.75 4.39 4.86 2b2xM1 THR 96 HB 0.10 0.04 0.14 -0.04 4.32 4.56 2b2xM1 THR 96 HG23 0.09 0.06 -0.20 -0.04 1.22 1.13 2b2xM1 PHE 97 H 0.33 0.18 0.22 -0.55 8.34 8.51 2b2xM1 PHE 97 HA 0.01 0.19 1.05 -0.75 4.62 5.11 2b2xM1 PHE 97 HB2 -0.04 -0.00 0.09 -0.04 3.15 3.15 2b2xM1 PHE 97 HB3 0.01 0.06 0.15 -0.04 3.06 3.24 2b2xM1 PHE 97 HD2 -0.08 0.00 -0.07 -0.04 7.28 7.09 2b2xM1 PHE 97 HE2 -0.48 -0.01 -0.12 -0.04 7.38 6.73 2b2xM1 PHE 97 HZ -0.31 -0.01 -0.11 -0.04 7.32 6.85 2b2xM1 GLY 98 H 0.20 0.42 0.26 -0.55 8.43 8.76 2b2xM1 GLY 98 HA2 0.10 0.32 0.67 -0.51 4.01 4.59 2b2xM1 GLY 98 HA3 0.10 -0.11 0.32 -0.51 4.01 3.80 2b2xM1 GLN 99 H 0.11 0.13 0.23 -0.55 8.47 8.39 2b2xM1 GLN 99 HA 0.18 0.12 0.51 -0.75 4.36 4.42 2b2xM1 GLN 99 HB2 0.07 0.09 0.10 -0.04 2.15 2.36 2b2xM1 GLN 99 HB3 0.08 -0.00 0.18 -0.04 2.02 2.24 2b2xM1 GLN 99 HG2 0.06 0.01 0.13 -0.04 2.40 2.56 2b2xM1 GLN 99 HG3 0.08 0.05 0.22 -0.04 2.39 2.70 2b2xM1 GLN 99 HE21 0.06 0.12 0.09 -0.04 6.97 7.20 2b2xM1 GLN 99 HE22 0.05 0.03 0.06 -0.04 7.69 7.79 2b2xM1 GLY 100 H 0.11 -0.16 -0.39 -0.55 8.43 7.44 2b2xM1 GLY 100 HA2 -0.28 0.14 0.34 -0.51 4.01 3.70 2b2xM1 GLY 100 HA3 -0.57 0.15 0.51 -0.51 4.01 3.59 2b2xM1 THR 101 H -0.07 0.43 0.26 -0.55 8.28 8.35 2b2xM1 THR 101 HA 0.03 0.34 0.94 -0.75 4.39 4.95 2b2xM1 THR 101 HB 0.17 -0.09 0.16 -0.04 4.32 4.52 2b2xM1 THR 101 HG23 0.07 -0.02 -0.36 -0.04 1.22 0.87 2b2xM1 LYS 102 H 0.03 0.76 0.31 -0.55 8.42 8.96 2b2xM1 LYS 102 HA 0.05 0.16 0.84 -0.75 4.32 4.61 2b2xM1 LYS 102 HB2 0.01 0.02 0.12 -0.04 1.87 1.97 2b2xM1 LYS 102 HB3 0.04 -0.06 0.27 -0.04 1.79 1.99 2b2xM1 LYS 102 HG2 0.09 0.06 -0.19 -0.04 1.46 1.38 2b2xM1 LYS 102 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.42 2b2xM1 LYS 102 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 2b2xM1 LYS 102 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 2b2xM1 LYS 102 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 2b2xM1 LYS 102 HE3 0.11 -0.01 -0.04 -0.04 2.99 3.00 2b2xM1 VAL 103 H 0.17 0.76 0.46 -0.55 8.24 9.09 2b2xM1 VAL 103 HA 0.10 0.19 1.23 -0.75 4.13 4.90 2b2xM1 VAL 103 HB 0.07 -0.05 -0.00 -0.04 2.12 2.10 2b2xM1 VAL 103 HG13 0.22 0.05 -0.01 -0.04 0.97 1.18 2b2xM1 VAL 103 HG23 0.16 -0.02 -0.26 -0.04 0.95 0.80 2b2xM1 GLU 104 H 0.11 0.69 0.44 -0.55 8.60 9.30 2b2xM1 GLU 104 HA 0.18 0.14 0.92 -0.75 4.29 4.78 2b2xM1 GLU 104 HB2 0.18 -0.01 -0.04 -0.04 2.09 2.19 2b2xM1 GLU 104 HB3 0.14 0.01 0.07 -0.04 1.99 2.16 2b2xM1 GLU 104 HG2 0.18 0.15 -0.10 -0.04 2.34 2.53 2b2xM1 GLU 104 HG3 0.31 -0.01 0.03 -0.04 2.34 2.63 2b2xM1 ILE 105 H 0.07 0.19 0.17 -0.55 8.25 8.13 2b2xM1 ILE 105 HA 0.06 0.25 1.01 -0.75 4.18 4.75 2b2xM1 ILE 105 HB 0.01 0.03 0.00 -0.04 1.89 1.88 2b2xM1 ILE 105 HG12 -0.08 -0.04 0.20 -0.04 1.49 1.54 2b2xM1 ILE 105 HG13 -0.07 0.03 -0.04 -0.04 1.21 1.10 2b2xM1 ILE 105 HG23 0.13 -0.03 -0.15 -0.04 0.93 0.84 2b2xM1 ILE 105 HD13 -0.01 0.03 0.12 -0.04 0.88 0.98 2b2xM1 LYS 106 H 0.02 0.66 0.25 -0.55 8.42 8.79 2b2xM1 LYS 106 HA 0.02 0.06 0.45 -0.75 4.32 4.10 2b2xM1 LYS 106 HB2 0.06 -0.04 -0.25 -0.04 1.87 1.59 2b2xM1 LYS 106 HB3 -0.00 -0.08 -0.11 -0.04 1.79 1.56 2b2xM1 LYS 106 HG2 0.04 0.03 -0.07 -0.04 1.46 1.42 2b2xM1 LYS 106 HG3 0.20 0.01 0.04 -0.04 1.46 1.67 2b2xM1 LYS 106 HD2 0.05 -0.04 -0.11 -0.04 1.69 1.55 2b2xM1 LYS 106 HD3 0.10 0.01 -0.06 -0.04 1.68 1.69 2b2xM1 LYS 106 HE2 0.15 -0.00 -0.13 -0.04 2.99 2.97 2b2xM1 LYS 106 HE3 0.09 -0.06 -0.34 -0.04 2.99 2.64 2b2xM1 ARG 107 H -0.47 0.29 0.19 -0.55 8.46 7.91 2b2xM1 ARG 107 HA -0.17 0.02 0.39 -0.75 4.34 3.82 2b2xM1 ARG 107 HB2 -0.22 -0.08 0.12 -0.04 1.90 1.68 2b2xM1 ARG 107 HB3 -0.29 0.12 -0.09 -0.04 1.80 1.50 2b2xM1 ARG 107 HG2 -0.93 0.07 -0.11 -0.04 1.67 0.66 2b2xM1 ARG 107 HG3 -0.86 0.02 -0.30 -0.04 1.67 0.49 2b2xM1 ARG 107 HD2 -0.21 0.08 -0.06 -0.04 3.22 2.98 2b2xM1 ARG 107 HD3 -0.23 0.01 -0.31 -0.04 3.22 2.65 2b2xM1 ALA 113 H -0.09 0.10 0.10 -0.55 8.40 7.96 2b2xM1 ALA 113 HA 0.02 -0.02 0.42 -0.75 4.34 4.00 2b2xM1 ALA 113 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 2b2xM1 ASP 114 H 0.11 0.01 0.18 -0.55 8.40 8.14 2b2xM1 ASP 114 HA 0.35 0.18 0.41 -0.75 4.63 4.81 2b2xM1 ASP 114 HB2 0.12 -0.08 0.13 -0.04 2.71 2.84 2b2xM1 ASP 114 HB3 0.19 0.03 0.05 -0.04 2.70 2.93 2b2xM1 ALA 115 H 0.30 0.44 0.31 -0.55 8.40 8.90 2b2xM1 ALA 115 HA 0.11 0.05 0.76 -0.75 4.34 4.50 2b2xM1 ALA 115 HB3 0.09 0.03 -0.06 -0.04 1.41 1.43 2b2xM1 ALA 116 H 0.09 0.10 0.13 -0.55 8.40 8.18 2b2xM1 ALA 116 HA 0.01 0.01 0.51 -0.75 4.34 4.11 2b2xM1 ALA 116 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2b2xM1 PRO 117 HA 0.11 0.40 0.30 -0.51 4.44 4.74 2b2xM1 PRO 117 HB2 -0.14 -0.07 -0.20 -0.04 2.28 1.83 2b2xM1 PRO 117 HB3 -0.34 0.04 -0.13 -0.04 2.02 1.55 2b2xM1 PRO 117 HG2 -0.12 -0.01 -0.00 -0.04 2.03 1.86 2b2xM1 PRO 117 HG3 -0.32 0.00 -0.06 -0.04 2.03 1.61 2b2xM1 PRO 117 HD2 -0.09 0.02 0.19 -0.04 3.68 3.75 2b2xM1 PRO 117 HD3 -0.50 0.14 0.16 -0.04 3.65 3.41 2b2xM1 THR 118 H 0.08 0.46 0.22 -0.55 8.28 8.49 2b2xM1 THR 118 HA 0.02 0.13 0.72 -0.75 4.39 4.51 2b2xM1 THR 118 HB 0.06 -0.13 0.21 -0.04 4.32 4.43 2b2xM1 THR 118 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.12 2b2xM1 VAL 119 H -0.00 0.21 0.08 -0.55 8.24 7.97 2b2xM1 VAL 119 HA 0.04 0.56 1.13 -0.75 4.13 5.11 2b2xM1 VAL 119 HB -0.06 -0.01 -0.13 -0.04 2.12 1.88 2b2xM1 VAL 119 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.68 2b2xM1 VAL 119 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.79 2b2xM1 SER 120 H 0.11 0.47 0.36 -0.55 8.46 8.85 2b2xM1 SER 120 HA -0.08 0.16 0.92 -0.75 4.49 4.74 2b2xM1 SER 120 HB2 0.38 -0.09 0.13 -0.04 3.95 4.33 2b2xM1 SER 120 HB3 -0.13 0.05 0.02 -0.04 3.93 3.83 2b2xM1 ILE 121 H -0.21 0.19 0.17 -0.55 8.25 7.85 2b2xM1 ILE 121 HA 0.02 0.25 1.11 -0.75 4.18 4.81 2b2xM1 ILE 121 HB 0.02 -0.03 -0.13 -0.04 1.89 1.71 2b2xM1 ILE 121 HG12 0.33 0.03 -0.27 -0.04 1.49 1.53 2b2xM1 ILE 121 HG13 0.35 0.02 -0.10 -0.04 1.21 1.44 2b2xM1 ILE 121 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 2b2xM1 ILE 121 HD13 0.43 -0.03 -0.19 -0.04 0.88 1.05 2b2xM1 PHE 122 H 0.20 0.68 0.32 -0.55 8.34 8.99 2b2xM1 PHE 122 HA -0.12 0.21 1.00 -0.75 4.62 4.96 2b2xM1 PHE 122 HB2 -0.11 -0.08 0.12 -0.04 3.15 3.04 2b2xM1 PHE 122 HB3 -0.09 0.07 -0.01 -0.04 3.06 2.99 2b2xM1 PHE 122 HD2 -0.10 0.05 -0.14 -0.04 7.28 7.05 2b2xM1 PHE 122 HE2 0.21 -0.03 -0.09 -0.04 7.38 7.43 2b2xM1 PHE 122 HZ 0.14 -0.02 -0.07 -0.04 7.32 7.33 2b2xM1 PRO 123 HA -0.44 0.07 0.45 -0.51 4.44 4.01 2b2xM1 PRO 123 HB2 -0.30 0.03 -0.04 -0.04 2.28 1.93 2b2xM1 PRO 123 HB3 -0.70 0.03 0.04 -0.04 2.02 1.35 2b2xM1 PRO 123 HG2 -0.48 0.03 0.04 -0.04 2.03 1.59 2b2xM1 PRO 123 HG3 -1.75 0.03 -0.03 -0.04 2.03 0.23 2b2xM1 PRO 123 HD2 -0.13 0.08 0.19 -0.04 3.68 3.78 2b2xM1 PRO 123 HD3 -0.31 0.23 0.19 -0.04 3.65 3.73 2b2xM1 PRO 124 HA -0.19 0.15 0.49 -0.51 4.44 4.39 2b2xM1 PRO 124 HB2 -0.39 0.01 -0.01 -0.04 2.28 1.86 2b2xM1 PRO 124 HB3 -0.34 -0.14 0.10 -0.04 2.02 1.61 2b2xM1 PRO 124 HG2 -1.52 0.03 -0.08 -0.04 2.03 0.42 2b2xM1 PRO 124 HG3 -0.50 0.06 -0.36 -0.04 2.03 1.18 2b2xM1 PRO 124 HD2 -0.29 0.09 0.11 -0.04 3.68 3.55 2b2xM1 PRO 124 HD3 -0.16 0.10 0.15 -0.04 3.65 3.70 2b2xM1 SER 125 H -0.11 0.10 0.23 -0.55 8.46 8.13 2b2xM1 SER 125 HA -0.06 0.15 0.52 -0.75 4.49 4.34 2b2xM1 SER 125 HB2 -0.07 0.15 0.16 -0.04 3.95 4.15 2b2xM1 SER 125 HB3 -0.07 -0.08 0.15 -0.04 3.93 3.90 2b2xM1 SER 126 H -0.03 0.22 0.21 -0.55 8.46 8.31 2b2xM1 SER 126 HA -0.02 0.13 0.45 -0.75 4.49 4.29 2b2xM1 SER 126 HB2 -0.01 0.03 0.09 -0.04 3.95 4.03 2b2xM1 SER 126 HB3 -0.01 0.08 0.14 -0.04 3.93 4.10 2b2xM1 GLU 127 H -0.03 0.04 -0.26 -0.55 8.60 7.80 2b2xM1 GLU 127 HA -0.02 0.13 0.41 -0.75 4.29 4.05 2b2xM1 GLU 127 HB2 -0.03 -0.03 0.02 -0.04 2.09 2.00 2b2xM1 GLU 127 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 2b2xM1 GLU 127 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 2b2xM1 GLU 127 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.20 2b2xM1 GLN 128 H -0.05 0.22 -0.40 -0.55 8.47 7.70 2b2xM1 GLN 128 HA -0.04 0.15 0.62 -0.75 4.36 4.32 2b2xM1 GLN 128 HB2 -0.07 -0.03 0.04 -0.04 2.15 2.06 2b2xM1 GLN 128 HB3 -0.09 0.07 0.15 -0.04 2.02 2.11 2b2xM1 GLN 128 HG2 -0.09 0.45 -0.40 -0.04 2.40 2.32 2b2xM1 GLN 128 HG3 -0.06 -0.04 -0.09 -0.04 2.39 2.16 2b2xM1 GLN 128 HE21 -0.09 0.03 -0.17 -0.04 6.97 6.69 2b2xM1 GLN 128 HE22 -0.07 0.03 -0.20 -0.04 7.69 7.41 2b2xM1 LEU 129 H -0.06 0.33 -0.03 -0.55 8.37 8.07 2b2xM1 LEU 129 HA -0.04 0.20 0.42 -0.75 4.35 4.17 2b2xM1 LEU 129 HB2 -0.02 0.09 0.14 -0.04 1.64 1.82 2b2xM1 LEU 129 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 2b2xM1 LEU 129 HG -0.10 0.10 -0.01 -0.04 1.64 1.59 2b2xM1 LEU 129 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2b2xM1 LEU 129 HD23 -0.10 0.05 -0.06 -0.04 0.89 0.74 2b2xM1 THR 130 H -0.02 0.35 -0.31 -0.55 8.28 7.75 2b2xM1 THR 130 HA -0.01 0.02 0.30 -0.75 4.39 3.95 2b2xM1 THR 130 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 2b2xM1 THR 130 HG23 -0.01 0.05 0.05 -0.04 1.22 1.28 2b2xM1 SER 131 H -0.02 0.46 -0.74 -0.55 8.46 7.61 2b2xM1 SER 131 HA -0.01 0.17 0.89 -0.75 4.49 4.78 2b2xM1 SER 131 HB2 -0.03 0.11 0.10 -0.04 3.95 4.10 2b2xM1 SER 131 HB3 -0.02 -0.06 0.14 -0.04 3.93 3.95 2b2xM1 GLY 132 H -0.01 0.80 0.09 -0.55 8.43 8.76 2b2xM1 GLY 132 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.83 2b2xM1 GLY 132 HA3 -0.01 0.16 0.78 -0.51 4.01 4.43 2b2xM1 GLY 133 H -0.03 0.27 -0.03 -0.55 8.43 8.10 2b2xM1 GLY 133 HA2 -0.04 0.12 1.00 -0.51 4.01 4.59 2b2xM1 GLY 133 HA3 -0.05 0.05 0.20 -0.51 4.01 3.70 2b2xM1 ALA 134 H -0.09 0.76 0.17 -0.55 8.40 8.70 2b2xM1 ALA 134 HA -0.20 0.06 0.74 -0.75 4.34 4.19 2b2xM1 ALA 134 HB3 -0.33 0.01 -0.19 -0.04 1.41 0.85 2b2xM1 SER 135 H -0.19 0.12 0.09 -0.55 8.46 7.94 2b2xM1 SER 135 HA -0.20 0.36 1.13 -0.75 4.49 5.02 2b2xM1 SER 135 HB2 -0.13 -0.07 0.05 -0.04 3.95 3.76 2b2xM1 SER 135 HB3 -0.14 0.06 -0.16 -0.04 3.93 3.65 2b2xM1 VAL 136 H -0.29 0.65 0.30 -0.55 8.24 8.35 2b2xM1 VAL 136 HA -0.08 0.27 0.86 -0.75 4.13 4.43 2b2xM1 VAL 136 HB -0.16 -0.03 0.02 -0.04 2.12 1.90 2b2xM1 VAL 136 HG13 -0.79 0.03 0.07 -0.04 0.97 0.24 2b2xM1 VAL 136 HG23 0.40 0.01 -0.11 -0.04 0.95 1.21 2b2xM1 VAL 137 H 0.06 0.51 0.25 -0.55 8.24 8.51 2b2xM1 VAL 137 HA 0.04 0.27 1.15 -0.75 4.13 4.84 2b2xM1 VAL 137 HB -0.14 -0.01 0.03 -0.04 2.12 1.97 2b2xM1 VAL 137 HG13 -0.61 -0.01 -0.21 -0.04 0.97 0.10 2b2xM1 VAL 137 HG23 -0.12 0.00 -0.24 -0.04 0.95 0.55 2b2xM1 CYS 138 H 0.08 0.50 0.32 -0.55 8.50 8.85 2b2xM1 CYS 138 HA 0.03 0.37 1.09 -0.75 4.58 5.32 2b2xM1 CYS 138 HB2 0.03 -0.03 -0.14 -0.04 2.97 2.79 2b2xM1 CYS 138 HB3 0.00 -0.02 0.09 -0.04 2.97 2.99 2b2xM1 PHE 139 H 0.13 0.60 0.35 -0.55 8.34 8.87 2b2xM1 PHE 139 HA 0.06 0.23 1.14 -0.75 4.62 5.31 2b2xM1 PHE 139 HB2 0.16 -0.02 0.19 -0.04 3.15 3.43 2b2xM1 PHE 139 HB3 0.09 -0.01 0.00 -0.04 3.06 3.10 2b2xM1 PHE 139 HD2 0.21 0.04 -0.03 -0.04 7.28 7.46 2b2xM1 PHE 139 HE2 -0.17 -0.00 -0.10 -0.04 7.38 7.07 2b2xM1 PHE 139 HZ -0.11 -0.00 -0.09 -0.04 7.32 7.07 2b2xM1 LEU 140 H 0.19 0.81 0.30 -0.55 8.37 9.13 2b2xM1 LEU 140 HA 0.04 0.20 0.71 -0.75 4.35 4.54 2b2xM1 LEU 140 HB2 -0.03 -0.03 0.15 -0.04 1.64 1.68 2b2xM1 LEU 140 HB3 -0.28 0.02 -0.06 -0.04 1.64 1.28 2b2xM1 LEU 140 HG -0.10 0.04 -0.25 -0.04 1.64 1.29 2b2xM1 LEU 140 HD13 -0.05 -0.08 -0.46 -0.04 0.93 0.30 2b2xM1 LEU 140 HD23 -0.21 -0.00 -0.18 -0.04 0.89 0.45 2b2xM1 ASN 141 H 0.13 0.54 0.11 -0.55 8.53 8.77 2b2xM1 ASN 141 HA 0.22 0.12 1.12 -0.75 4.76 5.46 2b2xM1 ASN 141 HB2 0.08 0.07 0.11 -0.04 2.88 3.10 2b2xM1 ASN 141 HB3 0.05 -0.00 0.03 -0.04 2.79 2.83 2b2xM1 ASN 141 HD21 -0.17 -0.02 -0.06 -0.04 7.03 6.74 2b2xM1 ASN 141 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.70 2b2xM1 ASN 142 H 0.08 0.05 0.13 -0.55 8.53 8.25 2b2xM1 ASN 142 HA -0.03 -0.02 0.34 -0.75 4.76 4.30 2b2xM1 ASN 142 HB2 0.05 0.11 0.02 -0.04 2.88 3.01 2b2xM1 ASN 142 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 2b2xM1 ASN 142 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 2b2xM1 ASN 142 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.65 2b2xM1 PHE 143 H -0.24 0.50 0.15 -0.55 8.34 8.19 2b2xM1 PHE 143 HA -0.01 0.41 0.76 -0.75 4.62 5.03 2b2xM1 PHE 143 HB2 -0.50 0.02 0.09 -0.04 3.15 2.72 2b2xM1 PHE 143 HB3 -0.16 -0.09 -0.22 -0.04 3.06 2.55 2b2xM1 PHE 143 HD2 -0.02 0.04 -0.30 -0.04 7.28 6.96 2b2xM1 PHE 143 HE2 0.10 0.06 -0.22 -0.04 7.38 7.28 2b2xM1 PHE 143 HZ 0.22 -0.01 -0.27 -0.04 7.32 7.22 2b2xM1 TYR 144 H 0.29 0.45 0.28 -0.55 8.29 8.76 2b2xM1 TYR 144 HA 0.19 0.00 0.32 -0.75 4.56 4.31 2b2xM1 TYR 144 HB2 0.03 0.08 -0.15 -0.04 3.06 2.99 2b2xM1 TYR 144 HB3 0.09 0.06 -0.02 -0.04 2.98 3.07 2b2xM1 TYR 144 HD2 0.12 0.02 -0.19 -0.04 7.15 7.07 2b2xM1 TYR 144 HE2 0.14 -0.01 -0.01 -0.04 6.85 6.94 2b2xM1 PRO 145 HA -1.60 0.12 0.30 -0.51 4.44 2.76 2b2xM1 PRO 145 HB2 -0.19 -0.02 0.02 -0.04 2.28 2.04 2b2xM1 PRO 145 HB3 -0.41 0.01 0.13 -0.04 2.02 1.71 2b2xM1 PRO 145 HG2 -0.14 0.03 0.09 -0.04 2.03 1.97 2b2xM1 PRO 145 HG3 -0.19 0.06 0.08 -0.04 2.03 1.94 2b2xM1 PRO 145 HD2 -0.15 0.03 0.11 -0.04 3.68 3.62 2b2xM1 PRO 145 HD3 0.05 0.17 0.62 -0.04 3.65 4.44 2b2xM1 LYS 146 H -0.44 0.11 0.10 -0.55 8.42 7.63 2b2xM1 LYS 146 HA -0.23 0.16 0.39 -0.75 4.32 3.89 2b2xM1 LYS 146 HB2 -0.72 0.04 0.00 -0.04 1.87 1.16 2b2xM1 LYS 146 HB3 -2.19 0.03 0.02 -0.04 1.79 -0.40 2b2xM1 LYS 146 HG2 -0.42 -0.07 0.07 -0.04 1.46 1.00 2b2xM1 LYS 146 HG3 -0.32 0.01 -0.12 -0.04 1.46 0.99 2b2xM1 LYS 146 HD2 -0.43 0.03 -0.06 -0.04 1.69 1.19 2b2xM1 LYS 146 HD3 -0.60 0.01 -0.04 -0.04 1.68 1.01 2b2xM1 LYS 146 HE2 -0.19 -0.01 -0.06 -0.04 2.99 2.70 2b2xM1 LYS 146 HE3 -0.13 0.03 -0.05 -0.04 2.99 2.79 2b2xM1 ASP 147 H -0.12 -0.05 -0.14 -0.55 8.40 7.53 2b2xM1 ASP 147 HA -0.05 0.03 0.38 -0.75 4.63 4.24 2b2xM1 ASP 147 HB2 -0.06 -0.02 0.03 -0.04 2.71 2.61 2b2xM1 ASP 147 HB3 -0.05 0.04 -0.00 -0.04 2.70 2.65 2b2xM1 ILE 148 H 0.05 0.24 0.25 -0.55 8.25 8.24 2b2xM1 ILE 148 HA 0.07 0.14 0.60 -0.75 4.18 4.24 2b2xM1 ILE 148 HB 0.08 0.15 -0.39 -0.04 1.89 1.68 2b2xM1 ILE 148 HG12 -0.12 -0.01 -0.14 -0.04 1.49 1.18 2b2xM1 ILE 148 HG13 -0.04 0.08 0.03 -0.04 1.21 1.24 2b2xM1 ILE 148 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.79 2b2xM1 ILE 148 HD13 -0.82 -0.02 -0.15 -0.04 0.88 -0.15 2b2xM1 ASN 149 H -0.00 0.50 0.28 -0.55 8.53 8.76 2b2xM1 ASN 149 HA 0.06 0.16 0.93 -0.75 4.76 5.15 2b2xM1 ASN 149 HB2 0.01 0.02 -0.09 -0.04 2.88 2.78 2b2xM1 ASN 149 HB3 -0.01 0.00 0.10 -0.04 2.79 2.85 2b2xM1 ASN 149 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.96 2b2xM1 ASN 149 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2b2xM1 VAL 150 H 0.03 0.25 0.15 -0.55 8.24 8.11 2b2xM1 VAL 150 HA -0.12 0.36 1.06 -0.75 4.13 4.68 2b2xM1 VAL 150 HB -0.04 -0.04 -0.00 -0.04 2.12 2.00 2b2xM1 VAL 150 HG13 -0.34 -0.00 -0.27 -0.04 0.97 0.31 2b2xM1 VAL 150 HG23 -0.11 -0.01 -0.33 -0.04 0.95 0.46 2b2xM1 LYS 151 H -0.17 0.64 0.29 -0.55 8.42 8.63 2b2xM1 LYS 151 HA 0.00 0.18 1.05 -0.75 4.32 4.79 2b2xM1 LYS 151 HB2 -0.05 -0.01 0.03 -0.04 1.87 1.80 2b2xM1 LYS 151 HB3 -0.00 0.03 -0.05 -0.04 1.79 1.73 2b2xM1 LYS 151 HG2 0.03 0.07 -0.00 -0.04 1.46 1.51 2b2xM1 LYS 151 HG3 -0.01 -0.06 -0.32 -0.04 1.46 1.03 2b2xM1 LYS 151 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 2b2xM1 LYS 151 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 2b2xM1 LYS 151 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2b2xM1 LYS 151 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2b2xM1 TRP 152 H 0.23 0.25 0.23 -0.55 7.97 8.14 2b2xM1 TRP 152 HA -0.00 0.21 0.90 -0.75 4.62 4.98 2b2xM1 TRP 152 HB2 0.01 0.11 0.13 -0.04 3.23 3.44 2b2xM1 TRP 152 HB3 0.02 -0.02 -0.07 -0.04 3.23 3.12 2b2xM1 TRP 152 HD1 0.00 0.02 -0.08 -0.04 7.22 7.13 2b2xM1 TRP 152 HE1 -0.03 -0.04 -0.28 -0.04 10.20 9.81 2b2xM1 TRP 152 HE3 0.07 0.06 -0.11 -0.04 7.59 7.57 2b2xM1 TRP 152 HZ2 -0.03 0.26 -0.09 -0.04 7.44 7.53 2b2xM1 TRP 152 HZ3 0.13 -0.00 -0.29 -0.04 7.13 6.92 2b2xM1 TRP 152 HH2 0.04 -0.01 -0.44 -0.04 7.19 6.74 2b2xM1 LYS 153 H 0.19 0.66 0.29 -0.55 8.42 9.01 2b2xM1 LYS 153 HA 0.03 0.32 0.80 -0.75 4.32 4.72 2b2xM1 LYS 153 HB2 -0.01 0.06 -0.30 -0.04 1.87 1.58 2b2xM1 LYS 153 HB3 -0.02 -0.09 -0.02 -0.04 1.79 1.61 2b2xM1 LYS 153 HG2 -0.05 -0.27 -0.35 -0.04 1.46 0.75 2b2xM1 LYS 153 HG3 -0.02 0.04 -0.67 -0.04 1.46 0.76 2b2xM1 LYS 153 HD2 -0.04 -0.05 -0.19 -0.04 1.69 1.37 2b2xM1 LYS 153 HD3 -0.03 0.11 -0.41 -0.04 1.68 1.30 2b2xM1 LYS 153 HE2 -0.02 0.00 -0.24 -0.04 2.99 2.69 2b2xM1 LYS 153 HE3 -0.04 0.02 -0.22 -0.04 2.99 2.71 2b2xM1 ILE 154 H -0.10 0.51 0.09 -0.55 8.25 8.21 2b2xM1 ILE 154 HA -0.40 0.29 1.09 -0.75 4.18 4.40 2b2xM1 ILE 154 HB -0.64 0.03 0.02 -0.04 1.89 1.26 2b2xM1 ILE 154 HG12 -0.16 0.05 0.09 -0.04 1.49 1.43 2b2xM1 ILE 154 HG13 -0.40 0.03 0.17 -0.04 1.21 0.97 2b2xM1 ILE 154 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.62 2b2xM1 ILE 154 HD13 -0.30 -0.01 -0.03 -0.04 0.88 0.50 2b2xM1 ASP 155 H -0.26 0.41 0.16 -0.55 8.40 8.16 2b2xM1 ASP 155 HA -0.14 -0.03 0.37 -0.75 4.63 4.07 2b2xM1 ASP 155 HB2 -0.22 0.29 0.04 -0.04 2.71 2.79 2b2xM1 ASP 155 HB3 -0.10 0.03 0.26 -0.04 2.70 2.84 2b2xM1 GLY 156 H -0.10 0.06 -0.19 -0.55 8.43 7.65 2b2xM1 GLY 156 HA2 -0.06 -0.01 0.16 -0.51 4.01 3.60 2b2xM1 GLY 156 HA3 -0.05 0.08 0.29 -0.51 4.01 3.82 2b2xM1 SER 157 H -0.09 0.06 -0.56 -0.55 8.46 7.32 2b2xM1 SER 157 HA -0.04 0.13 0.85 -0.75 4.49 4.67 2b2xM1 SER 157 HB2 -0.05 -0.00 0.00 -0.04 3.95 3.86 2b2xM1 SER 157 HB3 -0.07 0.09 -0.17 -0.04 3.93 3.74 2b2xM1 GLU 158 H -0.02 0.13 0.07 -0.55 8.60 8.24 2b2xM1 GLU 158 HA 0.02 0.11 0.41 -0.75 4.29 4.07 2b2xM1 GLU 158 HB2 0.00 -0.00 0.09 -0.04 2.09 2.14 2b2xM1 GLU 158 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 2b2xM1 GLU 158 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 2b2xM1 GLU 158 HG3 0.03 0.02 -0.30 -0.04 2.34 2.05 2b2xM1 ARG 159 H 0.08 0.70 0.43 -0.55 8.46 9.11 2b2xM1 ARG 159 HA 0.03 0.11 0.82 -0.75 4.34 4.54 2b2xM1 ARG 159 HB2 -0.01 0.12 -0.05 -0.04 1.90 1.92 2b2xM1 ARG 159 HB3 0.09 -0.00 -0.06 -0.04 1.80 1.78 2b2xM1 ARG 159 HG2 0.01 0.04 -0.07 -0.04 1.67 1.60 2b2xM1 ARG 159 HG3 0.03 -0.08 -0.23 -0.04 1.67 1.35 2b2xM1 ARG 159 HD2 0.01 -0.25 0.12 -0.04 3.22 3.06 2b2xM1 ARG 159 HD3 0.02 0.00 0.22 -0.04 3.22 3.41 2b2xM1 GLN 160 H 0.04 0.09 0.14 -0.55 8.47 8.19 2b2xM1 GLN 160 HA 0.09 0.04 0.42 -0.75 4.36 4.15 2b2xM1 GLN 160 HB2 0.08 0.03 0.23 -0.04 2.15 2.45 2b2xM1 GLN 160 HB3 0.11 0.14 0.12 -0.04 2.02 2.35 2b2xM1 GLN 160 HG2 0.05 -0.11 -0.40 -0.04 2.40 1.91 2b2xM1 GLN 160 HG3 0.04 0.04 -0.11 -0.04 2.39 2.32 2b2xM1 GLN 160 HE21 0.05 0.01 -0.01 -0.04 6.97 6.97 2b2xM1 GLN 160 HE22 0.05 0.01 0.02 -0.04 7.69 7.73 2b2xM1 ASN 161 H 0.01 0.05 0.16 -0.55 8.53 8.21 2b2xM1 ASN 161 HA 0.02 0.18 0.62 -0.75 4.76 4.82 2b2xM1 ASN 161 HB2 0.01 0.07 0.09 -0.04 2.88 3.00 2b2xM1 ASN 161 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 2b2xM1 ASN 161 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2b2xM1 ASN 161 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 2b2xM1 GLY 162 H -0.04 -0.02 -0.06 -0.55 8.43 7.78 2b2xM1 GLY 162 HA2 -0.02 0.30 0.91 -0.51 4.01 4.69 2b2xM1 GLY 162 HA3 -0.05 0.13 0.41 -0.51 4.01 3.99 2b2xM1 VAL 163 H -0.00 0.21 -0.24 -0.55 8.24 7.66 2b2xM1 VAL 163 HA -0.11 0.23 0.79 -0.75 4.13 4.28 2b2xM1 VAL 163 HB 0.09 0.06 0.05 -0.04 2.12 2.27 2b2xM1 VAL 163 HG13 0.23 -0.00 -0.22 -0.04 0.97 0.93 2b2xM1 VAL 163 HG23 0.02 -0.05 -0.08 -0.04 0.95 0.80 2b2xM1 LEU 164 H -0.03 0.51 0.28 -0.55 8.37 8.58 2b2xM1 LEU 164 HA -0.00 0.14 0.90 -0.75 4.35 4.63 2b2xM1 LEU 164 HB2 -0.04 -0.00 0.16 -0.04 1.64 1.71 2b2xM1 LEU 164 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 2b2xM1 LEU 164 HG -0.03 0.02 -0.34 -0.04 1.64 1.24 2b2xM1 LEU 164 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2b2xM1 LEU 164 HD23 0.01 0.11 0.05 -0.04 0.89 1.02 2b2xM1 ASN 165 H -0.07 0.19 0.17 -0.55 8.53 8.27 2b2xM1 ASN 165 HA -0.27 0.35 1.22 -0.75 4.76 5.30 2b2xM1 ASN 165 HB2 -0.32 -0.01 0.07 -0.04 2.88 2.57 2b2xM1 ASN 165 HB3 -0.98 0.03 0.05 -0.04 2.79 1.85 2b2xM1 ASN 165 HD21 0.10 0.01 -0.08 -0.04 7.03 7.03 2b2xM1 ASN 165 HD22 0.14 0.03 -0.04 -0.04 7.74 7.83 2b2xM1 SER 166 H -0.65 0.59 0.40 -0.55 8.46 8.25 2b2xM1 SER 166 HA -0.30 0.12 0.73 -0.75 4.49 4.28 2b2xM1 SER 166 HB2 -0.09 0.07 -0.12 -0.04 3.95 3.77 2b2xM1 SER 166 HB3 -0.11 -0.05 0.03 -0.04 3.93 3.77 2b2xM1 TRP 167 H 0.46 0.25 0.19 -0.55 7.97 8.32 2b2xM1 TRP 167 HA 0.13 0.17 1.16 -0.75 4.62 5.33 2b2xM1 TRP 167 HB2 0.08 -0.02 0.08 -0.04 3.23 3.32 2b2xM1 TRP 167 HB3 0.12 0.14 0.12 -0.04 3.23 3.57 2b2xM1 TRP 167 HD1 0.17 0.07 -0.04 -0.04 7.22 7.38 2b2xM1 TRP 167 HE1 0.06 0.03 -0.07 -0.04 10.20 10.17 2b2xM1 TRP 167 HE3 0.06 -0.01 0.06 -0.04 7.59 7.66 2b2xM1 TRP 167 HZ2 0.04 0.01 -0.05 -0.04 7.44 7.41 2b2xM1 TRP 167 HZ3 0.04 0.04 -0.03 -0.04 7.13 7.15 2b2xM1 TRP 167 HH2 0.04 0.01 -0.03 -0.04 7.19 7.16 2b2xM1 THR 168 H 0.25 0.39 0.26 -0.55 8.28 8.64 2b2xM1 THR 168 HA 0.14 0.05 0.53 -0.75 4.39 4.36 2b2xM1 THR 168 HB 0.06 0.01 0.15 -0.04 4.32 4.50 2b2xM1 THR 168 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2b2xM1 ASP 169 H 0.10 0.05 0.14 -0.55 8.40 8.13 2b2xM1 ASP 169 HA 0.19 0.13 0.61 -0.75 4.63 4.81 2b2xM1 ASP 169 HB2 0.09 -0.03 0.11 -0.04 2.71 2.84 2b2xM1 ASP 169 HB3 0.10 0.06 0.12 -0.04 2.70 2.93 2b2xM1 GLN 170 H 0.02 0.09 0.09 -0.55 8.47 8.12 2b2xM1 GLN 170 HA -0.96 0.15 0.33 -0.75 4.36 3.12 2b2xM1 GLN 170 HB2 -0.30 -0.04 0.08 -0.04 2.15 1.86 2b2xM1 GLN 170 HB3 -0.62 -0.01 0.08 -0.04 2.02 1.43 2b2xM1 GLN 170 HG2 -0.71 0.08 -0.17 -0.04 2.40 1.56 2b2xM1 GLN 170 HG3 -0.76 0.05 -0.17 -0.04 2.39 1.48 2b2xM1 GLN 170 HE21 0.04 0.37 0.16 -0.04 6.97 7.50 2b2xM1 GLN 170 HE22 -0.22 0.28 0.04 -0.04 7.69 7.75 2b2xM1 ASP 171 H -0.48 0.73 0.27 -0.55 8.40 8.37 2b2xM1 ASP 171 HA -0.17 0.06 0.49 -0.75 4.63 4.25 2b2xM1 ASP 171 HB2 -0.19 0.21 0.12 -0.04 2.71 2.81 2b2xM1 ASP 171 HB3 -0.21 -0.33 0.17 -0.04 2.70 2.29 2b2xM1 SER 172 H -0.05 0.16 0.20 -0.55 8.46 8.22 2b2xM1 SER 172 HA 0.01 0.22 0.49 -0.75 4.49 4.45 2b2xM1 SER 172 HB2 0.23 0.04 0.13 -0.04 3.95 4.31 2b2xM1 SER 172 HB3 0.34 0.08 0.12 -0.04 3.93 4.43 2b2xM1 LYS 173 H -0.06 -0.09 -0.22 -0.55 8.42 7.50 2b2xM1 LYS 173 HA 0.00 0.27 0.91 -0.75 4.32 4.75 2b2xM1 LYS 173 HB2 -0.03 -0.06 0.05 -0.04 1.87 1.78 2b2xM1 LYS 173 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 2b2xM1 LYS 173 HG2 0.01 0.08 -0.06 -0.04 1.46 1.44 2b2xM1 LYS 173 HG3 -0.00 -0.11 -0.07 -0.04 1.46 1.23 2b2xM1 LYS 173 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 2b2xM1 LYS 173 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 2b2xM1 LYS 173 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2b2xM1 LYS 173 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2b2xM1 ASP 174 H -0.09 -0.09 -0.03 -0.55 8.40 7.64 2b2xM1 ASP 174 HA -0.07 0.30 0.91 -0.75 4.63 5.02 2b2xM1 ASP 174 HB2 -0.06 0.08 0.09 -0.04 2.71 2.78 2b2xM1 ASP 174 HB3 -0.05 -0.03 -0.13 -0.04 2.70 2.45 2b2xM1 SER 175 H -0.18 0.24 -0.07 -0.55 8.46 7.90 2b2xM1 SER 175 HA -0.35 0.19 0.34 -0.75 4.49 3.92 2b2xM1 SER 175 HB2 -0.20 0.16 -0.16 -0.04 3.95 3.71 2b2xM1 SER 175 HB3 -0.25 0.05 0.14 -0.04 3.93 3.83 2b2xM1 THR 176 H -0.22 -0.14 -0.24 -0.55 8.28 7.13 2b2xM1 THR 176 HA -0.13 0.33 0.84 -0.75 4.39 4.68 2b2xM1 THR 176 HB -0.10 0.02 -0.02 -0.04 4.32 4.18 2b2xM1 THR 176 HG23 -0.05 0.07 -0.25 -0.04 1.22 0.95 2b2xM1 TYR 177 H -0.30 0.73 0.31 -0.55 8.29 8.48 2b2xM1 TYR 177 HA -0.18 0.19 0.90 -0.75 4.56 4.71 2b2xM1 TYR 177 HB2 -0.96 0.11 -0.02 -0.04 3.06 2.14 2b2xM1 TYR 177 HB3 -0.33 0.07 0.01 -0.04 2.98 2.69 2b2xM1 TYR 177 HD2 -0.07 0.15 -0.18 -0.04 7.15 7.00 2b2xM1 TYR 177 HE2 0.07 -0.04 -0.06 -0.04 6.85 6.78 2b2xM1 SER 178 H 0.12 0.26 0.25 -0.55 8.46 8.54 2b2xM1 SER 178 HA 0.39 0.33 1.04 -0.75 4.49 5.50 2b2xM1 SER 178 HB2 0.09 -0.03 0.06 -0.04 3.95 4.03 2b2xM1 SER 178 HB3 0.13 0.04 0.09 -0.04 3.93 4.14 2b2xM1 MET 179 H 0.31 0.54 0.32 -0.55 8.47 9.09 2b2xM1 MET 179 HA 0.10 0.18 0.99 -0.75 4.52 5.03 2b2xM1 MET 179 HB2 0.43 0.07 -0.10 -0.04 2.15 2.51 2b2xM1 MET 179 HB3 0.14 -0.02 0.00 -0.04 2.03 2.10 2b2xM1 MET 179 HG2 -0.13 -0.04 -0.44 -0.04 2.63 1.97 2b2xM1 MET 179 HG3 -0.62 0.09 0.02 -0.04 2.56 2.01 2b2xM1 MET 179 HE3 -0.07 -0.02 -0.19 -0.04 2.10 1.78 2b2xM1 SER 180 H -0.15 0.74 0.41 -0.55 8.46 8.92 2b2xM1 SER 180 HA 0.13 0.26 1.12 -0.75 4.49 5.25 2b2xM1 SER 180 HB2 0.27 -0.04 -0.05 -0.04 3.95 4.09 2b2xM1 SER 180 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 2b2xM1 SER 181 H 0.03 0.61 0.33 -0.55 8.46 8.88 2b2xM1 SER 181 HA 0.00 0.23 1.04 -0.75 4.49 5.01 2b2xM1 SER 181 HB2 0.02 0.00 -0.13 -0.04 3.95 3.80 2b2xM1 SER 181 HB3 0.17 -0.02 0.07 -0.04 3.93 4.11 2b2xM1 THR 182 H 0.02 0.73 0.29 -0.55 8.28 8.77 2b2xM1 THR 182 HA -0.03 0.31 1.21 -0.75 4.39 5.13 2b2xM1 THR 182 HB -0.06 0.01 0.16 -0.04 4.32 4.39 2b2xM1 THR 182 HG23 -0.11 -0.00 -0.25 -0.04 1.22 0.82 2b2xM1 LEU 183 H -0.58 0.56 0.27 -0.55 8.37 8.08 2b2xM1 LEU 183 HA -0.39 0.21 0.79 -0.75 4.35 4.21 2b2xM1 LEU 183 HB2 -1.60 -0.04 -0.04 -0.04 1.64 -0.08 2b2xM1 LEU 183 HB3 -1.41 0.03 0.16 -0.04 1.64 0.38 2b2xM1 LEU 183 HG -0.32 0.01 -0.43 -0.04 1.64 0.86 2b2xM1 LEU 183 HD13 -0.22 0.02 -0.21 -0.04 0.93 0.48 2b2xM1 LEU 183 HD23 -0.27 -0.01 -0.13 -0.04 0.89 0.45 2b2xM1 THR 184 H -0.17 0.70 0.30 -0.55 8.28 8.56 2b2xM1 THR 184 HA -0.16 0.28 1.24 -0.75 4.39 5.00 2b2xM1 THR 184 HB -0.08 0.02 0.14 -0.04 4.32 4.36 2b2xM1 THR 184 HG23 -0.08 -0.02 -0.20 -0.04 1.22 0.89 2b2xM1 LEU 185 H -0.10 0.71 0.36 -0.55 8.37 8.79 2b2xM1 LEU 185 HA -0.01 0.14 0.84 -0.75 4.35 4.56 2b2xM1 LEU 185 HB2 0.05 0.08 -0.00 -0.04 1.64 1.73 2b2xM1 LEU 185 HB3 0.07 -0.13 0.14 -0.04 1.64 1.68 2b2xM1 LEU 185 HG -0.04 0.01 -0.25 -0.04 1.64 1.33 2b2xM1 LEU 185 HD13 0.27 0.00 -0.14 -0.04 0.93 1.03 2b2xM1 LEU 185 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 2b2xM1 THR 186 H 0.02 0.06 0.19 -0.55 8.28 8.00 2b2xM1 THR 186 HA -0.01 0.25 0.77 -0.75 4.39 4.64 2b2xM1 THR 186 HB 0.01 0.13 0.24 -0.04 4.32 4.66 2b2xM1 THR 186 HG23 0.00 0.03 0.07 -0.04 1.22 1.28 2b2xM1 LYS 187 H 0.01 0.72 0.05 -0.55 8.42 8.65 2b2xM1 LYS 187 HA 0.07 0.08 0.17 -0.75 4.32 3.89 2b2xM1 LYS 187 HB2 0.01 0.01 -0.10 -0.04 1.87 1.75 2b2xM1 LYS 187 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 2b2xM1 LYS 187 HG2 0.05 -0.00 -0.29 -0.04 1.46 1.18 2b2xM1 LYS 187 HG3 0.08 -0.01 -0.06 -0.04 1.46 1.43 2b2xM1 LYS 187 HD2 0.01 0.16 -0.05 -0.04 1.69 1.78 2b2xM1 LYS 187 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 2b2xM1 LYS 187 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.89 2b2xM1 LYS 187 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 2b2xM1 ASP 188 H 0.02 0.11 -0.14 -0.55 8.40 7.84 2b2xM1 ASP 188 HA 0.01 0.12 0.31 -0.75 4.63 4.31 2b2xM1 ASP 188 HB2 0.01 -0.08 0.06 -0.04 2.71 2.66 2b2xM1 ASP 188 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 2b2xM1 GLU 189 H 0.04 0.02 -0.20 -0.55 8.60 7.92 2b2xM1 GLU 189 HA -0.02 0.08 0.36 -0.75 4.29 3.96 2b2xM1 GLU 189 HB2 0.09 0.00 0.12 -0.04 2.09 2.27 2b2xM1 GLU 189 HB3 0.11 0.05 0.02 -0.04 1.99 2.13 2b2xM1 GLU 189 HG2 0.03 0.06 0.05 -0.04 2.34 2.44 2b2xM1 GLU 189 HG3 0.03 -0.09 0.10 -0.04 2.34 2.34 2b2xM1 TYR 190 H 0.18 0.45 -0.20 -0.55 8.29 8.16 2b2xM1 TYR 190 HA 0.18 -0.03 0.26 -0.75 4.56 4.22 2b2xM1 TYR 190 HB2 -0.05 -0.05 -0.02 -0.04 3.06 2.91 2b2xM1 TYR 190 HB3 -0.02 0.13 0.02 -0.04 2.98 3.07 2b2xM1 TYR 190 HD2 -0.29 -0.01 -0.10 -0.04 7.15 6.71 2b2xM1 TYR 190 HE2 -0.37 -0.02 -0.07 -0.04 6.85 6.34 2b2xM1 GLU 191 H 0.03 0.38 -0.46 -0.55 8.60 8.01 2b2xM1 GLU 191 HA -0.20 0.12 0.65 -0.75 4.29 4.11 2b2xM1 GLU 191 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 2b2xM1 GLU 191 HB3 -0.03 -0.06 0.08 -0.04 1.99 1.93 2b2xM1 GLU 191 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.26 2b2xM1 GLU 191 HG3 0.11 0.10 -0.03 -0.04 2.34 2.48 2b2xM1 ARG 192 H -0.12 0.48 -0.12 -0.55 8.46 8.15 2b2xM1 ARG 192 HA -0.15 0.03 0.55 -0.75 4.34 4.02 2b2xM1 ARG 192 HB2 -0.17 -0.00 0.11 -0.04 1.90 1.80 2b2xM1 ARG 192 HB3 -0.55 0.03 0.09 -0.04 1.80 1.34 2b2xM1 ARG 192 HG2 -0.19 -0.07 0.02 -0.04 1.67 1.39 2b2xM1 ARG 192 HG3 -0.28 -0.01 0.06 -0.04 1.67 1.40 2b2xM1 ARG 192 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 2b2xM1 ARG 192 HD3 -0.08 -0.05 0.03 -0.04 3.22 3.08 2b2xM1 HIS 193 H -0.10 0.28 -0.31 -0.55 8.41 7.74 2b2xM1 HIS 193 HA -0.08 0.15 0.85 -0.75 4.63 4.79 2b2xM1 HIS 193 HB2 -0.11 0.05 -0.10 -0.04 3.26 3.07 2b2xM1 HIS 193 HB3 -0.27 -0.13 0.00 -0.04 3.20 2.75 2b2xM1 HIS 193 HD2 -0.07 0.04 -0.05 -0.04 6.97 6.84 2b2xM1 HIS 193 HE1 -0.00 -0.06 -0.05 -0.04 7.75 7.59 2b2xM1 ASN 194 H -0.05 -0.02 0.14 -0.55 8.53 8.06 2b2xM1 ASN 194 HA 0.03 0.30 1.12 -0.75 4.76 5.46 2b2xM1 ASN 194 HB2 -0.02 0.04 -0.04 -0.04 2.88 2.82 2b2xM1 ASN 194 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.73 2b2xM1 ASN 194 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2b2xM1 ASN 194 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 2b2xM1 SER 195 H -0.15 0.03 0.21 -0.55 8.46 8.00 2b2xM1 SER 195 HA -0.13 0.30 0.95 -0.75 4.49 4.85 2b2xM1 SER 195 HB2 -0.08 0.05 0.09 -0.04 3.95 3.97 2b2xM1 SER 195 HB3 -0.15 -0.15 0.22 -0.04 3.93 3.81 2b2xM1 TYR 196 H -0.28 0.67 0.36 -0.55 8.29 8.50 2b2xM1 TYR 196 HA -0.06 0.15 1.02 -0.75 4.56 4.92 2b2xM1 TYR 196 HB2 -1.13 0.04 0.12 -0.04 3.06 2.05 2b2xM1 TYR 196 HB3 -0.03 -0.01 -0.03 -0.04 2.98 2.87 2b2xM1 TYR 196 HD2 -0.14 0.06 -0.20 -0.04 7.15 6.83 2b2xM1 TYR 196 HE2 -0.07 0.08 -0.25 -0.04 6.85 6.58 2b2xM1 THR 197 H 0.05 0.72 0.36 -0.55 8.28 8.86 2b2xM1 THR 197 HA 0.03 0.23 1.31 -0.75 4.39 5.21 2b2xM1 THR 197 HB -0.04 -0.10 -0.09 -0.04 4.32 4.05 2b2xM1 THR 197 HG23 -0.04 0.04 -0.10 -0.04 1.22 1.08 2b2xM1 CYS 198 H -0.10 1.03 0.45 -0.55 8.50 9.33 2b2xM1 CYS 198 HA -0.69 0.13 0.96 -0.75 4.58 4.22 2b2xM1 CYS 198 HB2 -0.71 -0.03 -0.10 -0.04 2.97 2.08 2b2xM1 CYS 198 HB3 -0.30 -0.00 0.08 -0.04 2.97 2.70 2b2xM1 GLU 199 H -0.35 0.50 0.24 -0.55 8.60 8.45 2b2xM1 GLU 199 HA -0.14 0.34 1.09 -0.75 4.29 4.82 2b2xM1 GLU 199 HB2 -0.10 -0.05 -0.13 -0.04 2.09 1.76 2b2xM1 GLU 199 HB3 -0.12 0.01 0.11 -0.04 1.99 1.95 2b2xM1 GLU 199 HG2 -0.08 -0.01 -0.35 -0.04 2.34 1.86 2b2xM1 GLU 199 HG3 -0.07 0.06 -0.19 -0.04 2.34 2.10 2b2xM1 ALA 200 H -0.11 0.75 0.31 -0.55 8.40 8.80 2b2xM1 ALA 200 HA -0.12 0.29 1.18 -0.75 4.34 4.94 2b2xM1 ALA 200 HB3 -0.14 -0.01 -0.02 -0.04 1.41 1.20 2b2xM1 THR 201 H -0.05 0.70 0.30 -0.55 8.28 8.68 2b2xM1 THR 201 HA -0.01 0.15 0.97 -0.75 4.39 4.74 2b2xM1 THR 201 HB -0.02 -0.07 0.13 -0.04 4.32 4.33 2b2xM1 THR 201 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 2b2xM1 HIS 202 H 0.06 0.31 0.17 -0.55 8.41 8.40 2b2xM1 HIS 202 HA -0.03 0.22 0.86 -0.75 4.63 4.92 2b2xM1 HIS 202 HB2 -0.09 0.04 -0.14 -0.04 3.26 3.03 2b2xM1 HIS 202 HB3 -0.02 -0.04 0.02 -0.04 3.20 3.12 2b2xM1 HIS 202 HD2 0.05 0.24 0.04 -0.04 6.97 7.25 2b2xM1 HIS 202 HE1 0.14 0.24 -0.15 -0.04 7.75 7.93 2b2xM1 LYS 203 H -0.72 0.26 0.09 -0.55 8.42 7.48 2b2xM1 LYS 203 HA -0.11 0.13 0.38 -0.75 4.32 3.96 2b2xM1 LYS 203 HB2 -0.12 0.00 0.15 -0.04 1.87 1.86 2b2xM1 LYS 203 HB3 -0.21 0.00 0.10 -0.04 1.79 1.63 2b2xM1 LYS 203 HG2 -0.45 0.04 0.03 -0.04 1.46 1.04 2b2xM1 LYS 203 HG3 -0.24 0.05 -0.30 -0.04 1.46 0.93 2b2xM1 LYS 203 HD2 -0.06 0.02 0.05 -0.04 1.69 1.66 2b2xM1 LYS 203 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.60 2b2xM1 LYS 203 HE2 -0.09 -0.00 0.03 -0.04 2.99 2.88 2b2xM1 LYS 203 HE3 -0.12 -0.01 0.03 -0.04 2.99 2.85 2b2xM1 THR 204 H 0.08 0.04 -0.78 -0.55 8.28 7.07 2b2xM1 THR 204 HA 0.06 0.17 0.69 -0.75 4.39 4.56 2b2xM1 THR 204 HB 0.13 -0.00 0.10 -0.04 4.32 4.51 2b2xM1 THR 204 HG23 0.29 -0.01 -0.24 -0.04 1.22 1.21 2b2xM1 SER 205 H 0.02 0.39 -0.28 -0.55 8.46 8.04 2b2xM1 SER 205 HA 0.02 0.01 0.38 -0.75 4.49 4.15 2b2xM1 SER 205 HB2 0.01 -0.11 0.06 -0.04 3.95 3.87 2b2xM1 SER 205 HB3 0.03 0.22 0.05 -0.04 3.93 4.19 2b2xM1 THR 206 H 0.00 0.14 0.12 -0.55 8.28 7.99 2b2xM1 THR 206 HA -0.01 0.14 0.53 -0.75 4.39 4.29 2b2xM1 THR 206 HB -0.00 0.01 -0.02 -0.04 4.32 4.27 2b2xM1 THR 206 HG23 -0.01 0.00 0.05 -0.04 1.22 1.22 2b2xM1 SER 207 H -0.00 -0.00 -0.15 -0.55 8.46 7.76 2b2xM1 SER 207 HA -0.01 0.18 0.77 -0.75 4.49 4.68 2b2xM1 SER 207 HB2 -0.01 0.08 0.03 -0.04 3.95 4.01 2b2xM1 SER 207 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.87 2b2xM1 PRO 208 HA -0.02 0.08 0.45 -0.51 4.44 4.44 2b2xM1 PRO 208 HB2 -0.04 -0.06 -0.11 -0.04 2.28 2.03 2b2xM1 PRO 208 HB3 -0.04 0.02 -0.20 -0.04 2.02 1.76 2b2xM1 PRO 208 HG2 -0.03 -0.02 -0.02 -0.04 2.03 1.93 2b2xM1 PRO 208 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 2b2xM1 PRO 208 HD2 -0.02 0.02 0.17 -0.04 3.68 3.81 2b2xM1 PRO 208 HD3 -0.01 0.53 0.28 -0.04 3.65 4.41 2b2xM1 ILE 209 H -0.04 0.51 0.37 -0.55 8.25 8.54 2b2xM1 ILE 209 HA -0.03 0.11 0.74 -0.75 4.18 4.25 2b2xM1 ILE 209 HB -0.06 -0.08 0.20 -0.04 1.89 1.91 2b2xM1 ILE 209 HG12 -0.01 0.05 0.05 -0.04 1.49 1.53 2b2xM1 ILE 209 HG13 -0.01 -0.03 0.08 -0.04 1.21 1.21 2b2xM1 ILE 209 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.80 2b2xM1 ILE 209 HD13 -0.02 -0.02 0.04 -0.04 0.88 0.84 2b2xM1 VAL 210 H -0.04 0.21 0.21 -0.55 8.24 8.07 2b2xM1 VAL 210 HA -0.08 0.28 1.12 -0.75 4.13 4.71 2b2xM1 VAL 210 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 2b2xM1 VAL 210 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 2b2xM1 VAL 210 HG23 -0.04 0.05 -0.25 -0.04 0.95 0.66 2b2xM1 LYS 211 H -0.08 0.72 0.36 -0.55 8.42 8.85 2b2xM1 LYS 211 HA -0.02 0.15 0.88 -0.75 4.32 4.57 2b2xM1 LYS 211 HB2 -0.07 0.00 -0.14 -0.04 1.87 1.62 2b2xM1 LYS 211 HB3 -0.05 -0.08 -0.06 -0.04 1.79 1.56 2b2xM1 LYS 211 HG2 -0.05 0.02 -0.06 -0.04 1.46 1.34 2b2xM1 LYS 211 HG3 -0.03 -0.03 0.15 -0.04 1.46 1.51 2b2xM1 LYS 211 HD2 -0.03 0.18 0.16 -0.04 1.69 1.96 2b2xM1 LYS 211 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2b2xM1 LYS 211 HE2 -0.02 -0.04 0.14 -0.04 2.99 3.02 2b2xM1 LYS 211 HE3 -0.02 -0.03 0.10 -0.04 2.99 3.00 2b2xM1 SER 212 H 0.03 0.29 0.24 -0.55 8.46 8.48 2b2xM1 SER 212 HA 0.12 0.15 0.65 -0.75 4.49 4.66 2b2xM1 SER 212 HB2 -0.02 0.07 0.06 -0.04 3.95 4.02 2b2xM1 SER 212 HB3 -0.01 -0.05 -0.08 -0.04 3.93 3.75 2b2xM1 PHE 213 H -0.09 0.54 0.36 -0.55 8.34 8.59 2b2xM1 PHE 213 HA 0.04 0.09 0.59 -0.75 4.62 4.59 2b2xM1 PHE 213 HB2 0.05 0.02 0.13 -0.04 3.15 3.32 2b2xM1 PHE 213 HB3 0.04 0.08 -0.17 -0.04 3.06 2.97 2b2xM1 PHE 213 HD2 0.11 0.04 -0.35 -0.04 7.28 7.04 2b2xM1 PHE 213 HE2 0.17 0.00 -0.18 -0.04 7.38 7.33 2b2xM1 PHE 213 HZ -0.00 -0.00 -0.06 -0.04 7.32 7.21 2b2xM1 ASN 214 H 0.25 0.24 0.21 -0.55 8.53 8.68 2b2xM1 ASN 214 HA -0.00 0.25 0.96 -0.75 4.76 5.22 2b2xM1 ASN 214 HB2 0.03 -0.08 -0.06 -0.04 2.88 2.73 2b2xM1 ASN 214 HB3 0.08 0.01 0.08 -0.04 2.79 2.92 2b2xM1 ASN 214 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.89 2b2xM1 ASN 214 HD22 0.05 0.01 -0.12 -0.04 7.74 7.64 2b2xM1 ARG 215 H 0.10 0.39 0.16 -0.55 8.46 8.56 2b2xM1 ARG 215 HA 0.27 0.07 0.22 -0.75 4.34 4.14 2b2xM1 ARG 215 HB2 0.03 -0.01 0.17 -0.04 1.90 2.05 2b2xM1 ARG 215 HB3 0.04 -0.01 0.11 -0.04 1.80 1.90 2b2xM1 ARG 215 HG2 0.12 -0.08 0.02 -0.04 1.67 1.69 2b2xM1 ARG 215 HG3 0.01 0.12 0.15 -0.04 1.67 1.90 2b2xM1 ARG 215 HD2 -0.21 -0.12 0.03 -0.04 3.22 2.88 2b2xM1 ARG 215 HD3 -1.26 0.04 -0.01 -0.04 3.22 1.96