============================================================================= 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. PHE 4 1.000 26.291 -22.816 22.273 -99.200 -91.000 TYR 5 0.840 28.666 -19.464 25.351 -99.200 -91.000 TRP 7 1.040 29.896 -27.794 19.086 -99.200 -91.000 TRP6 7 1.020 28.094 -26.594 18.139 -99.200 -91.000 PHE 11 1.000 28.869 -26.835 13.291 -99.200 -91.000 PHE 18 1.000 32.564 -30.495 3.901 -99.200 -91.000 TRP 25 1.040 30.314 -27.342 -6.167 -99.200 -91.000 TRP6 25 1.020 28.560 -28.029 -7.598 -99.200 -91.000 TYR 33 0.840 28.471 -27.176 -15.842 -99.200 -91.000 HIS 43 0.900 11.530 -24.331 -23.441 -99.200 -91.000 HIS 59 0.900 7.185 -28.663 -0.930 -99.200 -91.000 TRP 60 1.040 14.803 -25.843 0.493 -99.200 -91.000 TRP6 60 1.020 16.593 -24.900 -0.735 -99.200 -91.000 PHE 61 1.000 16.839 -24.783 -6.086 -99.200 -91.000 TYR 64 0.840 17.330 -18.908 -4.308 -99.200 -91.000 PHE 85 1.000 3.901 -29.950 -13.403 -99.200 -91.000 PHE 90 1.000 -3.297 -27.593 -16.131 -99.200 -91.000 TYR 91 0.840 3.082 -32.854 -9.126 -99.200 -91.000 TYR 107 0.840 1.047 -24.195 -19.232 -99.200 -91.000 PHE 112 1.000 6.513 -31.192 -17.972 -99.200 -91.000 TRP 113 1.040 14.651 -26.281 -13.286 -99.200 -91.000 TRP6 113 1.020 15.153 -23.992 -12.980 -99.200 -91.000 HIS 114 0.900 11.313 -33.125 -10.103 -99.200 -91.000 PHE 134 1.000 17.736 -26.413 -16.537 -99.200 -91.000 TRP 136 1.040 18.491 -28.462 -12.534 -99.200 -91.000 TRP6 136 1.020 19.265 -26.599 -11.293 -99.200 -91.000 PHE 138 1.000 18.433 -35.515 -5.144 -99.200 -91.000 HIS 151 0.900 21.575 -39.967 0.552 -99.200 -91.000 TYR 157 0.840 25.965 -24.240 2.311 -99.200 -91.000 PHE 163 1.000 17.640 -19.193 -9.606 -99.200 -91.000 PHE 166 1.000 18.274 -21.243 -16.080 -99.200 -91.000 PHE 171 1.000 17.673 -11.984 -16.338 -99.200 -91.000 TYR 175 0.840 19.291 -8.064 -19.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wp0B1 MET 1 HA 0.00 -0.04 0.15 -0.75 4.52 3.88 2wp0B1 MET 1 HB2 -0.01 -0.00 -0.06 -0.04 2.15 2.04 2wp0B1 MET 1 HB3 -0.02 -0.09 0.11 -0.04 2.03 1.99 2wp0B1 MET 1 HG2 -0.01 0.00 0.02 -0.04 2.63 2.60 2wp0B1 MET 1 HG3 -0.03 -0.00 0.02 -0.04 2.56 2.51 2wp0B1 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.08 2wp0B1 LYS 2 H 0.01 0.11 0.10 -0.55 8.42 8.08 2wp0B1 LYS 2 HA 0.06 0.18 0.82 -0.75 4.32 4.62 2wp0B1 LYS 2 HB2 0.07 0.03 0.01 -0.04 1.87 1.94 2wp0B1 LYS 2 HB3 0.09 -0.02 0.05 -0.04 1.79 1.87 2wp0B1 LYS 2 HG2 0.12 -0.02 -0.02 -0.04 1.46 1.51 2wp0B1 LYS 2 HG3 0.08 0.02 0.04 -0.04 1.46 1.56 2wp0B1 LYS 2 HD2 0.28 -0.03 -0.06 -0.04 1.69 1.84 2wp0B1 LYS 2 HD3 0.14 -0.02 -0.14 -0.04 1.68 1.63 2wp0B1 LYS 2 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 2wp0B1 LYS 2 HE3 0.12 0.01 -0.02 -0.04 2.99 3.06 2wp0B1 ASN 3 H 0.09 0.14 0.16 -0.55 8.53 8.38 2wp0B1 ASN 3 HA 0.11 0.14 0.43 -0.75 4.76 4.69 2wp0B1 ASN 3 HB2 0.11 0.16 0.15 -0.04 2.88 3.27 2wp0B1 ASN 3 HB3 0.13 -0.07 0.16 -0.04 2.79 2.97 2wp0B1 ASN 3 HD21 0.36 0.10 0.03 -0.04 7.03 7.48 2wp0B1 ASN 3 HD22 0.18 0.08 0.03 -0.04 7.74 7.98 2wp0B1 PHE 4 H 0.20 0.22 0.23 -0.55 8.34 8.44 2wp0B1 PHE 4 HA 0.08 0.12 0.44 -0.75 4.62 4.51 2wp0B1 PHE 4 HB2 -0.16 0.10 0.16 -0.04 3.15 3.21 2wp0B1 PHE 4 HB3 -0.31 -0.01 0.17 -0.04 3.06 2.86 2wp0B1 PHE 4 HD2 -0.87 0.00 -0.05 -0.04 7.28 6.32 2wp0B1 PHE 4 HE2 -0.13 0.03 -0.02 -0.04 7.38 7.22 2wp0B1 PHE 4 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 2wp0B1 TYR 5 H 0.23 0.09 -0.15 -0.55 8.29 7.91 2wp0B1 TYR 5 HA -0.08 0.13 0.37 -0.75 4.56 4.23 2wp0B1 TYR 5 HB2 0.09 -0.02 0.06 -0.04 3.06 3.15 2wp0B1 TYR 5 HB3 0.06 0.08 0.01 -0.04 2.98 3.08 2wp0B1 TYR 5 HD2 0.15 -0.01 0.04 -0.04 7.15 7.29 2wp0B1 TYR 5 HE2 0.17 0.04 0.01 -0.04 6.85 7.02 2wp0B1 ASP 6 H 0.16 0.03 -0.18 -0.55 8.40 7.86 2wp0B1 ASP 6 HA 0.04 0.13 0.70 -0.75 4.63 4.74 2wp0B1 ASP 6 HB2 0.10 0.02 0.09 -0.04 2.71 2.88 2wp0B1 ASP 6 HB3 0.05 0.04 0.02 -0.04 2.70 2.77 2wp0B1 TRP 7 H 0.17 0.64 -0.15 -0.55 7.97 8.08 2wp0B1 TRP 7 HA -0.04 0.00 0.38 -0.75 4.62 4.21 2wp0B1 TRP 7 HB2 -0.06 0.03 -0.01 -0.04 3.23 3.15 2wp0B1 TRP 7 HB3 -0.23 0.02 0.21 -0.04 3.23 3.18 2wp0B1 TRP 7 HD1 0.00 -0.00 -0.00 -0.04 7.22 7.17 2wp0B1 TRP 7 HE1 0.08 0.01 -0.03 -0.04 10.20 10.23 2wp0B1 TRP 7 HE3 -0.71 0.06 0.04 -0.04 7.59 6.94 2wp0B1 TRP 7 HZ2 -0.60 0.01 -0.03 -0.04 7.44 6.78 2wp0B1 TRP 7 HZ3 -0.28 0.01 0.00 -0.04 7.13 6.82 2wp0B1 TRP 7 HH2 -0.69 0.01 -0.02 -0.04 7.19 6.46 2wp0B1 ILE 8 H -0.20 0.90 0.04 -0.55 8.25 8.43 2wp0B1 ILE 8 HA -1.29 -0.01 0.29 -0.75 4.18 2.41 2wp0B1 ILE 8 HB -0.63 0.00 0.12 -0.04 1.89 1.34 2wp0B1 ILE 8 HG12 -0.15 0.02 -0.11 -0.04 1.49 1.21 2wp0B1 ILE 8 HG13 -0.31 -0.07 0.07 -0.04 1.21 0.86 2wp0B1 ILE 8 HG23 -0.27 0.04 0.10 -0.04 0.93 0.76 2wp0B1 ILE 8 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 2wp0B1 LYS 9 H -0.18 0.28 -0.45 -0.55 8.42 7.52 2wp0B1 LYS 9 HA -0.12 0.01 0.44 -0.75 4.32 3.90 2wp0B1 LYS 9 HB2 -0.06 0.12 0.21 -0.04 1.87 2.10 2wp0B1 LYS 9 HB3 -0.06 -0.02 0.01 -0.04 1.79 1.68 2wp0B1 LYS 9 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.40 2wp0B1 LYS 9 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 2wp0B1 LYS 9 HD2 0.03 0.11 0.05 -0.04 1.69 1.84 2wp0B1 LYS 9 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 2wp0B1 LYS 9 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2wp0B1 LYS 9 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2wp0B1 GLU 10 H -0.16 0.52 0.04 -0.55 8.60 8.46 2wp0B1 GLU 10 HA -0.11 -0.01 0.46 -0.75 4.29 3.87 2wp0B1 GLU 10 HB2 -0.20 0.10 0.19 -0.04 2.09 2.14 2wp0B1 GLU 10 HB3 -0.11 -0.06 0.03 -0.04 1.99 1.81 2wp0B1 GLU 10 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.28 2wp0B1 GLU 10 HG3 -0.06 0.15 0.13 -0.04 2.34 2.52 2wp0B1 PHE 11 H -0.52 0.67 -0.14 -0.55 8.34 7.80 2wp0B1 PHE 11 HA -0.35 -0.06 0.30 -0.75 4.62 3.76 2wp0B1 PHE 11 HB2 -1.59 0.01 0.05 -0.04 3.15 1.57 2wp0B1 PHE 11 HB3 -1.15 0.12 0.13 -0.04 3.06 2.11 2wp0B1 PHE 11 HD2 -0.14 0.03 -0.14 -0.04 7.28 7.00 2wp0B1 PHE 11 HE2 0.07 0.00 -0.03 -0.04 7.38 7.38 2wp0B1 PHE 11 HZ 0.07 0.00 -0.01 -0.04 7.32 7.34 2wp0B1 ILE 12 H -0.18 0.74 -0.06 -0.55 8.25 8.20 2wp0B1 ILE 12 HA -0.03 -0.05 0.37 -0.75 4.18 3.72 2wp0B1 ILE 12 HB -0.09 0.12 0.17 -0.04 1.89 2.06 2wp0B1 ILE 12 HG12 -0.13 0.47 0.14 -0.04 1.49 1.93 2wp0B1 ILE 12 HG13 -0.05 -0.07 0.00 -0.04 1.21 1.05 2wp0B1 ILE 12 HG23 -0.03 -0.03 -0.02 -0.04 0.93 0.81 2wp0B1 ILE 12 HD13 0.05 -0.04 0.02 -0.04 0.88 0.87 2wp0B1 ARG 13 H -0.14 0.54 -0.16 -0.55 8.46 8.15 2wp0B1 ARG 13 HA -0.08 0.02 0.52 -0.75 4.34 4.04 2wp0B1 ARG 13 HB2 -0.08 0.07 0.15 -0.04 1.90 2.00 2wp0B1 ARG 13 HB3 -0.09 0.04 0.13 -0.04 1.80 1.84 2wp0B1 ARG 13 HG2 -0.05 -0.07 0.07 -0.04 1.67 1.57 2wp0B1 ARG 13 HG3 -0.05 0.00 0.04 -0.04 1.67 1.62 2wp0B1 ARG 13 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2wp0B1 ARG 13 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.14 2wp0B1 ASP 14 H -0.20 0.53 0.07 -0.55 8.40 8.25 2wp0B1 ASP 14 HA -0.11 0.01 0.44 -0.75 4.63 4.21 2wp0B1 ASP 14 HB2 -0.37 0.07 0.06 -0.04 2.71 2.43 2wp0B1 ASP 14 HB3 -0.20 -0.05 0.07 -0.04 2.70 2.48 2wp0B1 GLN 15 H -0.32 0.56 -0.25 -0.55 8.47 7.91 2wp0B1 GLN 15 HA -0.17 -0.02 0.28 -0.75 4.36 3.70 2wp0B1 GLN 15 HB2 -0.48 0.11 0.10 -0.04 2.15 1.84 2wp0B1 GLN 15 HB3 -0.13 0.15 0.18 -0.04 2.02 2.18 2wp0B1 GLN 15 HG2 -0.01 -0.02 -0.15 -0.04 2.40 2.18 2wp0B1 GLN 15 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.28 2wp0B1 GLN 15 HE21 0.27 -0.01 -0.02 -0.04 6.97 7.18 2wp0B1 GLN 15 HE22 0.24 -0.02 -0.01 -0.04 7.69 7.85 2wp0B1 GLY 16 H -0.09 0.49 -0.04 -0.55 8.43 8.24 2wp0B1 GLY 16 HA2 -0.06 0.00 0.38 -0.51 4.01 3.82 2wp0B1 GLY 16 HA3 -0.05 0.09 0.34 -0.51 4.01 3.87 2wp0B1 GLU 17 H -0.05 0.64 -0.13 -0.55 8.60 8.52 2wp0B1 GLU 17 HA -0.02 0.00 0.51 -0.75 4.29 4.03 2wp0B1 GLU 17 HB2 -0.03 0.17 0.26 -0.04 2.09 2.45 2wp0B1 GLU 17 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 2wp0B1 GLU 17 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.29 2wp0B1 GLU 17 HG3 -0.03 0.00 0.07 -0.04 2.34 2.34 2wp0B1 PHE 18 H 0.10 0.87 0.06 -0.55 8.34 8.81 2wp0B1 PHE 18 HA -0.06 -0.03 0.42 -0.75 4.62 4.20 2wp0B1 PHE 18 HB2 -0.10 0.05 0.14 -0.04 3.15 3.21 2wp0B1 PHE 18 HB3 -0.11 0.14 0.11 -0.04 3.06 3.16 2wp0B1 PHE 18 HD2 -0.05 0.03 -0.01 -0.04 7.28 7.20 2wp0B1 PHE 18 HE2 -0.02 -0.05 -0.03 -0.04 7.38 7.24 2wp0B1 PHE 18 HZ -0.02 -0.06 0.00 -0.04 7.32 7.20 2wp0B1 ILE 19 H -0.04 0.48 -0.35 -0.55 8.25 7.79 2wp0B1 ILE 19 HA -0.30 -0.03 0.46 -0.75 4.18 3.55 2wp0B1 ILE 19 HB -0.13 0.20 0.21 -0.04 1.89 2.14 2wp0B1 ILE 19 HG12 -0.52 -0.10 0.02 -0.04 1.49 0.86 2wp0B1 ILE 19 HG13 -0.16 0.15 0.06 -0.04 1.21 1.22 2wp0B1 ILE 19 HG23 -0.18 -0.02 -0.17 -0.04 0.93 0.52 2wp0B1 ILE 19 HD13 -0.28 -0.03 -0.05 -0.04 0.88 0.48 2wp0B1 ALA 20 H -0.07 0.60 0.07 -0.55 8.40 8.46 2wp0B1 ALA 20 HA -0.04 -0.01 0.48 -0.75 4.34 4.01 2wp0B1 ALA 20 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 2wp0B1 GLN 21 H -0.06 0.77 -0.15 -0.55 8.47 8.48 2wp0B1 GLN 21 HA -0.02 -0.01 0.29 -0.75 4.36 3.87 2wp0B1 GLN 21 HB2 0.01 -0.04 0.05 -0.04 2.15 2.14 2wp0B1 GLN 21 HB3 -0.06 0.13 0.20 -0.04 2.02 2.24 2wp0B1 GLN 21 HG2 -0.05 0.00 -0.23 -0.04 2.40 2.09 2wp0B1 GLN 21 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 2wp0B1 GLN 21 HE21 0.17 -0.03 -0.01 -0.04 6.97 7.06 2wp0B1 GLN 21 HE22 0.15 -0.01 -0.03 -0.04 7.69 7.76 2wp0B1 GLN 22 H -0.21 0.46 -0.29 -0.55 8.47 7.89 2wp0B1 GLN 22 HA -0.04 0.07 0.61 -0.75 4.36 4.25 2wp0B1 GLN 22 HB2 -0.32 0.11 0.10 -0.04 2.15 1.99 2wp0B1 GLN 22 HB3 -0.18 -0.13 0.14 -0.04 2.02 1.82 2wp0B1 GLN 22 HG2 -0.69 0.24 0.08 -0.04 2.40 1.99 2wp0B1 GLN 22 HG3 -0.89 -0.12 0.01 -0.04 2.39 1.35 2wp0B1 GLN 22 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2wp0B1 GLN 22 HE22 -0.06 -0.04 0.08 -0.04 7.69 7.63 2wp0B1 SER 23 H -0.02 0.54 -0.40 -0.55 8.46 8.03 2wp0B1 SER 23 HA 0.14 -0.01 0.26 -0.75 4.49 4.13 2wp0B1 SER 23 HB2 0.02 -0.09 0.09 -0.04 3.95 3.93 2wp0B1 SER 23 HB3 -0.00 0.04 0.21 -0.04 3.93 4.13 2wp0B1 GLY 24 H 0.05 0.21 -0.45 -0.55 8.43 7.69 2wp0B1 GLY 24 HA2 -0.08 0.07 0.37 -0.51 4.01 3.86 2wp0B1 GLY 24 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 2wp0B1 TRP 25 H 0.29 0.69 -0.20 -0.55 7.97 8.21 2wp0B1 TRP 25 HA -0.02 -0.03 0.23 -0.75 4.62 4.05 2wp0B1 TRP 25 HB2 -0.03 -0.07 0.04 -0.04 3.23 3.13 2wp0B1 TRP 25 HB3 -0.06 0.15 0.18 -0.04 3.23 3.46 2wp0B1 TRP 25 HD1 -0.06 0.26 -0.06 -0.04 7.22 7.32 2wp0B1 TRP 25 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.11 2wp0B1 TRP 25 HE3 -0.03 0.02 -0.24 -0.04 7.59 7.31 2wp0B1 TRP 25 HZ2 -0.03 -0.01 0.01 -0.04 7.44 7.38 2wp0B1 TRP 25 HZ3 -0.08 0.01 -0.04 -0.04 7.13 6.98 2wp0B1 TRP 25 HH2 -0.13 0.01 -0.03 -0.04 7.19 7.00 2wp0B1 LEU 26 H -1.79 0.09 -0.30 -0.55 8.37 5.82 2wp0B1 LEU 26 HA -1.12 0.04 0.23 -0.75 4.35 2.74 2wp0B1 LEU 26 HB2 -3.24 -0.05 0.04 -0.04 1.64 -1.66 2wp0B1 LEU 26 HB3 -1.12 -0.00 0.05 -0.04 1.64 0.52 2wp0B1 LEU 26 HG -0.61 0.02 -0.30 -0.04 1.64 0.71 2wp0B1 LEU 26 HD13 -0.83 -0.00 0.02 -0.04 0.93 0.08 2wp0B1 LEU 26 HD23 -0.53 -0.01 -0.07 -0.04 0.89 0.24 2wp0B1 GLU 27 H -0.38 0.12 0.02 -0.55 8.60 7.81 2wp0B1 GLU 27 HA -0.08 0.00 0.61 -0.75 4.29 4.07 2wp0B1 GLU 27 HB2 -0.07 -0.04 0.09 -0.04 2.09 2.04 2wp0B1 GLU 27 HB3 -0.15 -0.03 0.15 -0.04 1.99 1.93 2wp0B1 GLU 27 HG2 -0.09 0.04 0.08 -0.04 2.34 2.33 2wp0B1 GLU 27 HG3 -0.05 -0.06 -0.34 -0.04 2.34 1.84 2wp0B1 LEU 28 H -0.10 0.54 -0.08 -0.55 8.37 8.18 2wp0B1 LEU 28 HA -0.02 -0.06 0.45 -0.75 4.35 3.97 2wp0B1 LEU 28 HB2 0.03 0.11 -0.08 -0.04 1.64 1.66 2wp0B1 LEU 28 HB3 0.02 -0.07 0.03 -0.04 1.64 1.57 2wp0B1 LEU 28 HG -0.03 0.18 -0.17 -0.04 1.64 1.59 2wp0B1 LEU 28 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.81 2wp0B1 LEU 28 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2wp0B1 GLU 29 H 0.00 0.01 0.18 -0.55 8.60 8.25 2wp0B1 GLU 29 HA 0.02 -0.08 0.32 -0.75 4.29 3.80 2wp0B1 GLU 29 HB2 0.07 -0.17 0.10 -0.04 2.09 2.05 2wp0B1 GLU 29 HB3 0.07 0.14 -0.51 -0.04 1.99 1.64 2wp0B1 GLU 29 HG2 0.02 0.40 -0.04 -0.04 2.34 2.69 2wp0B1 GLU 29 HG3 0.10 -0.24 0.14 -0.04 2.34 2.29 2wp0B1 ARG 30 H -0.01 0.34 -0.02 -0.55 8.46 8.22 2wp0B1 ARG 30 HA 0.22 0.04 0.27 -0.75 4.34 4.12 2wp0B1 ARG 30 HB2 -0.05 -0.06 0.21 -0.04 1.90 1.95 2wp0B1 ARG 30 HB3 -0.21 -0.04 0.01 -0.04 1.80 1.52 2wp0B1 ARG 30 HG2 0.24 -0.09 0.04 -0.04 1.67 1.82 2wp0B1 ARG 30 HG3 0.05 0.23 0.31 -0.04 1.67 2.22 2wp0B1 ARG 30 HD2 -0.02 0.12 0.16 -0.04 3.22 3.43 2wp0B1 ARG 30 HD3 -0.03 -0.05 0.07 -0.04 3.22 3.18 2wp0B1 SER 31 H -0.04 0.08 0.29 -0.55 8.46 8.24 2wp0B1 SER 31 HA -0.12 0.30 1.00 -0.75 4.49 4.91 2wp0B1 SER 31 HB2 -0.00 -0.29 0.36 -0.04 3.95 3.98 2wp0B1 SER 31 HB3 0.01 0.14 0.22 -0.04 3.93 4.25 2wp0B1 SER 32 H -0.06 0.27 0.25 -0.55 8.46 8.37 2wp0B1 SER 32 HA -0.09 0.12 0.51 -0.75 4.49 4.28 2wp0B1 SER 32 HB2 -0.01 0.05 0.19 -0.04 3.95 4.14 2wp0B1 SER 32 HB3 0.00 0.03 0.06 -0.04 3.93 3.99 2wp0B1 TYR 33 H -0.06 -0.01 -0.37 -0.55 8.29 7.30 2wp0B1 TYR 33 HA -0.01 0.07 0.38 -0.75 4.56 4.24 2wp0B1 TYR 33 HB2 -0.08 0.04 0.05 -0.04 3.06 3.03 2wp0B1 TYR 33 HB3 -0.07 0.00 0.12 -0.04 2.98 2.99 2wp0B1 TYR 33 HD2 -0.05 -0.00 -0.32 -0.04 7.15 6.74 2wp0B1 TYR 33 HE2 -0.09 0.13 -0.01 -0.04 6.85 6.83 2wp0B1 ALA 34 H -0.43 0.31 -0.49 -0.55 8.40 7.24 2wp0B1 ALA 34 HA 0.17 0.08 0.45 -0.75 4.34 4.29 2wp0B1 ALA 34 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 2wp0B1 LYS 35 H -0.04 0.23 -0.08 -0.55 8.42 7.98 2wp0B1 LYS 35 HA -0.00 0.06 0.40 -0.75 4.32 4.02 2wp0B1 LYS 35 HB2 -0.03 -0.01 0.14 -0.04 1.87 1.93 2wp0B1 LYS 35 HB3 -0.00 0.07 0.12 -0.04 1.79 1.93 2wp0B1 LYS 35 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 2wp0B1 LYS 35 HG3 -0.01 0.00 0.08 -0.04 1.46 1.49 2wp0B1 LYS 35 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2wp0B1 LYS 35 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 2wp0B1 LYS 35 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.93 2wp0B1 LYS 35 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2wp0B1 LEU 36 H 0.08 0.36 -0.20 -0.55 8.37 8.06 2wp0B1 LEU 36 HA 0.08 0.06 0.43 -0.75 4.35 4.17 2wp0B1 LEU 36 HB2 0.21 0.09 0.09 -0.04 1.64 1.99 2wp0B1 LEU 36 HB3 0.42 0.01 -0.12 -0.04 1.64 1.92 2wp0B1 LEU 36 HG 0.15 0.03 -0.08 -0.04 1.64 1.69 2wp0B1 LEU 36 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.78 2wp0B1 LEU 36 HD23 0.15 -0.03 -0.29 -0.04 0.89 0.68 2wp0B1 ILE 37 H 0.18 0.41 -0.14 -0.55 8.25 8.15 2wp0B1 ILE 37 HA 0.07 0.01 0.41 -0.75 4.18 3.91 2wp0B1 ILE 37 HB 0.12 0.14 0.14 -0.04 1.89 2.24 2wp0B1 ILE 37 HG12 0.40 -0.10 0.04 -0.04 1.49 1.79 2wp0B1 ILE 37 HG13 0.26 0.54 0.21 -0.04 1.21 2.18 2wp0B1 ILE 37 HG23 0.14 -0.01 -0.08 -0.04 0.93 0.95 2wp0B1 ILE 37 HD13 0.21 -0.03 -0.07 -0.04 0.88 0.95 2wp0B1 ALA 38 H 0.03 0.70 -0.08 -0.55 8.40 8.50 2wp0B1 ALA 38 HA -0.03 -0.01 0.40 -0.75 4.34 3.94 2wp0B1 ALA 38 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 2wp0B1 GLN 39 H -0.02 0.73 -0.03 -0.55 8.47 8.61 2wp0B1 GLN 39 HA -0.03 -0.03 0.35 -0.75 4.36 3.89 2wp0B1 GLN 39 HB2 -0.02 0.06 0.21 -0.04 2.15 2.37 2wp0B1 GLN 39 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 2wp0B1 GLN 39 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 2wp0B1 GLN 39 HG3 -0.01 -0.00 0.10 -0.04 2.39 2.44 2wp0B1 GLN 39 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.87 2wp0B1 GLN 39 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2wp0B1 THR 40 H -0.17 0.79 0.03 -0.55 8.28 8.39 2wp0B1 THR 40 HA -0.22 0.00 0.42 -0.75 4.39 3.84 2wp0B1 THR 40 HB -0.44 0.05 0.08 -0.04 4.32 3.97 2wp0B1 THR 40 HG23 -0.80 -0.02 -0.16 -0.04 1.22 0.19 2wp0B1 ILE 41 H -0.10 0.85 -0.18 -0.55 8.25 8.28 2wp0B1 ILE 41 HA -0.14 -0.03 0.46 -0.75 4.18 3.73 2wp0B1 ILE 41 HB -0.10 0.13 0.19 -0.04 1.89 2.07 2wp0B1 ILE 41 HG12 -0.37 -0.06 0.00 -0.04 1.49 1.02 2wp0B1 ILE 41 HG13 -0.15 0.11 0.02 -0.04 1.21 1.15 2wp0B1 ILE 41 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 2wp0B1 ILE 41 HD13 -0.21 -0.02 -0.28 -0.04 0.88 0.33 2wp0B1 SER 42 H -0.06 0.69 0.08 -0.55 8.46 8.63 2wp0B1 SER 42 HA -0.05 -0.03 0.35 -0.75 4.49 4.01 2wp0B1 SER 42 HB2 -0.03 0.13 0.18 -0.04 3.95 4.19 2wp0B1 SER 42 HB3 -0.04 -0.04 -0.01 -0.04 3.93 3.80 2wp0B1 HIS 43 H 0.03 0.74 -0.20 -0.55 8.41 8.44 2wp0B1 HIS 43 HA -0.07 -0.04 0.34 -0.75 4.63 4.11 2wp0B1 HIS 43 HB2 -0.10 -0.01 0.08 -0.04 3.26 3.20 2wp0B1 HIS 43 HB3 -0.12 0.21 0.18 -0.04 3.20 3.42 2wp0B1 HIS 43 HD2 -0.07 0.04 -1.08 -0.04 6.97 5.82 2wp0B1 HIS 43 HE1 -0.11 0.24 -0.49 -0.04 7.75 7.34 2wp0B1 VAL 44 H 0.04 0.66 -0.03 -0.55 8.24 8.37 2wp0B1 VAL 44 HA 0.11 0.09 0.32 -0.75 4.13 3.90 2wp0B1 VAL 44 HB -0.07 0.11 0.18 -0.04 2.12 2.29 2wp0B1 VAL 44 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 2wp0B1 VAL 44 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 2wp0B1 LEU 45 H -0.05 0.78 -0.06 -0.55 8.37 8.48 2wp0B1 LEU 45 HA -0.07 0.01 0.45 -0.75 4.35 3.99 2wp0B1 LEU 45 HB2 -0.07 0.10 0.07 -0.04 1.64 1.70 2wp0B1 LEU 45 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.54 2wp0B1 LEU 45 HG -0.11 -0.01 0.06 -0.04 1.64 1.55 2wp0B1 LEU 45 HD13 -0.18 0.01 -0.02 -0.04 0.93 0.70 2wp0B1 LEU 45 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 2wp0B1 ASN 46 H -0.03 0.45 -0.51 -0.55 8.53 7.89 2wp0B1 ASN 46 HA -0.04 0.08 0.83 -0.75 4.76 4.88 2wp0B1 ASN 46 HB2 -0.11 0.17 0.18 -0.04 2.88 3.08 2wp0B1 ASN 46 HB3 -0.08 -0.11 0.19 -0.04 2.79 2.75 2wp0B1 ASN 46 HD21 -0.06 -0.13 -0.07 -0.04 7.03 6.73 2wp0B1 ASN 46 HD22 -0.09 -0.03 -0.11 -0.04 7.74 7.46 2wp0B1 GLY 47 H -0.01 0.51 -0.32 -0.55 8.43 8.06 2wp0B1 GLY 47 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.86 2wp0B1 GLY 47 HA3 -0.01 0.03 0.58 -0.51 4.01 4.10 2wp0B1 GLY 48 H -0.02 0.21 -0.24 -0.55 8.43 7.83 2wp0B1 GLY 48 HA2 0.04 -0.06 0.41 -0.51 4.01 3.89 2wp0B1 GLY 48 HA3 0.08 0.02 0.26 -0.51 4.01 3.86 2wp0B1 SER 49 H 0.18 0.68 0.31 -0.55 8.46 9.09 2wp0B1 SER 49 HA -0.00 0.34 1.00 -0.75 4.49 5.07 2wp0B1 SER 49 HB2 -0.09 -0.06 -0.05 -0.04 3.95 3.71 2wp0B1 SER 49 HB3 0.02 0.06 -0.09 -0.04 3.93 3.88 2wp0B1 LEU 50 H -0.06 0.53 0.25 -0.55 8.37 8.54 2wp0B1 LEU 50 HA -0.15 0.27 0.98 -0.75 4.35 4.70 2wp0B1 LEU 50 HB2 0.04 0.12 0.14 -0.04 1.64 1.91 2wp0B1 LEU 50 HB3 0.16 -0.10 -0.00 -0.04 1.64 1.66 2wp0B1 LEU 50 HG -0.18 0.08 -0.29 -0.04 1.64 1.22 2wp0B1 LEU 50 HD13 0.11 -0.00 -0.12 -0.04 0.93 0.88 2wp0B1 LEU 50 HD23 0.00 -0.00 -0.17 -0.04 0.89 0.67 2wp0B1 LEU 51 H -0.21 0.82 0.31 -0.55 8.37 8.75 2wp0B1 LEU 51 HA -0.05 0.07 0.81 -0.75 4.35 4.43 2wp0B1 LEU 51 HB2 -0.49 0.09 0.12 -0.04 1.64 1.32 2wp0B1 LEU 51 HB3 -0.32 -0.08 -0.02 -0.04 1.64 1.18 2wp0B1 LEU 51 HG -0.31 -0.02 -0.08 -0.04 1.64 1.19 2wp0B1 LEU 51 HD13 -0.61 -0.02 -0.21 -0.04 0.93 0.04 2wp0B1 LEU 51 HD23 -0.57 0.00 -0.11 -0.04 0.89 0.17 2wp0B1 VAL 52 H 0.04 0.95 0.50 -0.55 8.24 9.18 2wp0B1 VAL 52 HA 0.01 0.32 0.90 -0.75 4.13 4.60 2wp0B1 VAL 52 HB -0.16 -0.02 0.23 -0.04 2.12 2.13 2wp0B1 VAL 52 HG13 -0.56 -0.01 -0.09 -0.04 0.97 0.27 2wp0B1 VAL 52 HG23 -0.17 0.04 -0.08 -0.04 0.95 0.70 2wp0B1 SER 53 H 0.08 0.62 0.40 -0.55 8.46 9.01 2wp0B1 SER 53 HA 0.06 0.04 0.89 -0.75 4.49 4.72 2wp0B1 SER 53 HB2 0.45 -0.01 -0.01 -0.04 3.95 4.33 2wp0B1 SER 53 HB3 0.49 0.02 -0.11 -0.04 3.93 4.28 2wp0B1 ALA 54 H 0.04 0.22 0.20 -0.55 8.40 8.31 2wp0B1 ALA 54 HA -0.27 0.20 0.86 -0.75 4.34 4.37 2wp0B1 ALA 54 HB3 -0.17 -0.00 -0.00 -0.04 1.41 1.20 2wp0B1 ASP 55 H -0.07 0.41 0.31 -0.55 8.40 8.50 2wp0B1 ASP 55 HA 0.12 0.15 0.64 -0.75 4.63 4.80 2wp0B1 ASP 55 HB2 0.09 -0.03 0.23 -0.04 2.71 2.96 2wp0B1 ASP 55 HB3 0.15 0.34 0.25 -0.04 2.70 3.39 2wp0B1 SER 56 H 0.02 0.18 0.19 -0.55 8.46 8.30 2wp0B1 SER 56 HA -0.41 0.13 0.26 -0.75 4.49 3.73 2wp0B1 SER 56 HB2 -0.12 0.05 0.10 -0.04 3.95 3.94 2wp0B1 SER 56 HB3 -0.04 0.07 0.14 -0.04 3.93 4.06 2wp0B1 SER 57 H -0.05 -0.02 -0.60 -0.55 8.46 7.25 2wp0B1 SER 57 HA -0.03 0.22 0.81 -0.75 4.49 4.73 2wp0B1 SER 57 HB2 0.03 -0.08 0.05 -0.04 3.95 3.90 2wp0B1 SER 57 HB3 0.06 0.04 0.03 -0.04 3.93 4.03 2wp0B1 ARG 58 H -0.12 0.56 -0.13 -0.55 8.46 8.23 2wp0B1 ARG 58 HA -0.58 0.17 0.82 -0.75 4.34 4.00 2wp0B1 ARG 58 HB2 -0.15 0.00 0.15 -0.04 1.90 1.85 2wp0B1 ARG 58 HB3 -0.33 -0.03 0.23 -0.04 1.80 1.63 2wp0B1 ARG 58 HG2 -0.17 0.03 -0.06 -0.04 1.67 1.43 2wp0B1 ARG 58 HG3 -0.52 0.00 -0.02 -0.04 1.67 1.10 2wp0B1 ARG 58 HD2 0.12 0.04 -0.13 -0.04 3.22 3.21 2wp0B1 ARG 58 HD3 0.10 0.20 -0.57 -0.04 3.22 2.91 2wp0B1 HIS 59 H -0.12 0.26 -0.27 -0.55 8.41 7.75 2wp0B1 HIS 59 HA -0.16 0.12 0.54 -0.75 4.63 4.37 2wp0B1 HIS 59 HB2 0.03 -0.01 0.06 -0.04 3.26 3.31 2wp0B1 HIS 59 HB3 -0.03 0.03 -0.06 -0.04 3.20 3.10 2wp0B1 HIS 59 HD2 -0.11 -0.01 -0.25 -0.04 6.97 6.56 2wp0B1 HIS 59 HE1 -0.06 0.02 0.01 -0.04 7.75 7.68 2wp0B1 TRP 60 H 0.26 0.17 -0.05 -0.55 7.97 7.80 2wp0B1 TRP 60 HA 0.04 0.10 0.41 -0.75 4.62 4.40 2wp0B1 TRP 60 HB2 0.03 0.06 0.04 -0.04 3.23 3.32 2wp0B1 TRP 60 HB3 0.02 0.04 0.10 -0.04 3.23 3.35 2wp0B1 TRP 60 HD1 -0.02 0.07 0.08 -0.04 7.22 7.30 2wp0B1 TRP 60 HE1 -0.05 0.11 0.08 -0.04 10.20 10.30 2wp0B1 TRP 60 HE3 0.05 -0.01 -0.45 -0.04 7.59 7.14 2wp0B1 TRP 60 HZ2 -0.16 -0.02 -0.03 -0.04 7.44 7.19 2wp0B1 TRP 60 HZ3 -0.08 0.03 -0.09 -0.04 7.13 6.96 2wp0B1 TRP 60 HH2 -0.26 0.08 0.02 -0.04 7.19 6.99 2wp0B1 PHE 61 H -1.09 0.08 -0.68 -0.55 8.34 6.09 2wp0B1 PHE 61 HA -0.50 0.12 0.56 -0.75 4.62 4.04 2wp0B1 PHE 61 HB2 -2.57 -0.04 -0.01 -0.04 3.15 0.50 2wp0B1 PHE 61 HB3 -0.98 0.11 0.03 -0.04 3.06 2.18 2wp0B1 PHE 61 HD2 -0.47 0.01 -0.08 -0.04 7.28 6.70 2wp0B1 PHE 61 HE2 -0.24 0.03 -0.20 -0.04 7.38 6.93 2wp0B1 PHE 61 HZ 0.36 0.11 -0.07 -0.04 7.32 7.68 2wp0B1 LEU 62 H -0.35 0.37 -0.02 -0.55 8.37 7.82 2wp0B1 LEU 62 HA -0.55 0.07 0.52 -0.75 4.35 3.63 2wp0B1 LEU 62 HB2 -0.26 0.01 0.11 -0.04 1.64 1.46 2wp0B1 LEU 62 HB3 -0.21 0.11 0.18 -0.04 1.64 1.69 2wp0B1 LEU 62 HG -0.29 0.02 -0.02 -0.04 1.64 1.31 2wp0B1 LEU 62 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.64 2wp0B1 LEU 62 HD23 -0.19 -0.01 -0.19 -0.04 0.89 0.46 2wp0B1 ASN 63 H -0.14 0.64 -0.16 -0.55 8.53 8.33 2wp0B1 ASN 63 HA -0.11 0.03 0.35 -0.75 4.76 4.27 2wp0B1 ASN 63 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 2wp0B1 ASN 63 HB3 0.07 0.13 0.10 -0.04 2.79 3.05 2wp0B1 ASN 63 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 2wp0B1 ASN 63 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.66 2wp0B1 TYR 64 H 0.03 0.47 -0.17 -0.55 8.29 8.06 2wp0B1 TYR 64 HA -0.12 0.01 0.35 -0.75 4.56 4.04 2wp0B1 TYR 64 HB2 0.13 0.08 0.15 -0.04 3.06 3.38 2wp0B1 TYR 64 HB3 -0.38 0.09 0.12 -0.04 2.98 2.78 2wp0B1 TYR 64 HD2 -0.36 0.02 -0.14 -0.04 7.15 6.63 2wp0B1 TYR 64 HE2 -0.05 0.00 -0.04 -0.04 6.85 6.72 2wp0B1 ILE 65 H -0.54 0.55 -0.32 -0.55 8.25 7.39 2wp0B1 ILE 65 HA -0.77 0.01 0.38 -0.75 4.18 3.05 2wp0B1 ILE 65 HB -0.65 0.09 0.19 -0.04 1.89 1.48 2wp0B1 ILE 65 HG12 -0.85 -0.05 -0.02 -0.04 1.49 0.53 2wp0B1 ILE 65 HG13 -1.49 0.21 0.06 -0.04 1.21 -0.05 2wp0B1 ILE 65 HG23 -0.42 -0.01 -0.13 -0.04 0.93 0.33 2wp0B1 ILE 65 HD13 -1.68 -0.04 -0.09 -0.04 0.88 -0.97 2wp0B1 LEU 66 H -0.27 0.57 -0.11 -0.55 8.37 8.02 2wp0B1 LEU 66 HA -0.07 0.01 0.29 -0.75 4.35 3.82 2wp0B1 LEU 66 HB2 -0.14 0.10 0.17 -0.04 1.64 1.73 2wp0B1 LEU 66 HB3 -0.08 0.01 -0.04 -0.04 1.64 1.49 2wp0B1 LEU 66 HG -0.07 0.00 -0.04 -0.04 1.64 1.50 2wp0B1 LEU 66 HD13 -0.12 -0.01 -0.17 -0.04 0.93 0.59 2wp0B1 LEU 66 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 2wp0B1 SER 67 H -0.17 0.49 -0.17 -0.55 8.46 8.06 2wp0B1 SER 67 HA -0.05 0.24 0.42 -0.75 4.49 4.35 2wp0B1 SER 67 HB2 -0.07 -0.08 0.02 -0.04 3.95 3.79 2wp0B1 SER 67 HB3 -0.07 -0.05 0.01 -0.04 3.93 3.79 2wp0B1 ASN 68 H -0.26 0.39 -0.31 -0.55 8.53 7.80 2wp0B1 ASN 68 HA -0.06 0.10 0.69 -0.75 4.76 4.74 2wp0B1 ASN 68 HB2 -0.66 0.16 0.12 -0.04 2.88 2.45 2wp0B1 ASN 68 HB3 0.22 -0.05 -0.03 -0.04 2.79 2.89 2wp0B1 ASN 68 HD21 -1.02 -0.12 -0.04 -0.04 7.03 5.81 2wp0B1 ASN 68 HD22 -1.15 0.48 0.11 -0.04 7.74 7.15 2wp0B1 LEU 69 H 0.15 0.47 -0.07 -0.55 8.37 8.38 2wp0B1 LEU 69 HA 0.32 0.04 0.57 -0.75 4.35 4.52 2wp0B1 LEU 69 HB2 0.16 0.05 0.06 -0.04 1.64 1.86 2wp0B1 LEU 69 HB3 0.21 -0.05 -0.03 -0.04 1.64 1.73 2wp0B1 LEU 69 HG 0.51 0.19 0.09 -0.04 1.64 2.39 2wp0B1 LEU 69 HD13 0.43 -0.04 -0.10 -0.04 0.93 1.18 2wp0B1 LEU 69 HD23 0.42 -0.02 -0.06 -0.04 0.89 1.19 2wp0B1 ASN 70 H 0.06 0.33 -0.28 -0.55 8.53 8.10 2wp0B1 ASN 70 HA 0.09 0.22 0.83 -0.75 4.76 5.14 2wp0B1 ASN 70 HB2 0.04 0.03 0.18 -0.04 2.88 3.08 2wp0B1 ASN 70 HB3 0.04 -0.01 0.09 -0.04 2.79 2.87 2wp0B1 ASN 70 HD21 0.06 0.43 0.11 -0.04 7.03 7.59 2wp0B1 ASN 70 HD22 0.05 -0.04 0.04 -0.04 7.74 7.74 2wp0B1 PRO 71 HA -0.00 0.16 0.43 -0.51 4.44 4.51 2wp0B1 PRO 71 HB2 0.01 -0.13 -0.10 -0.04 2.28 2.01 2wp0B1 PRO 71 HB3 0.01 0.06 0.06 -0.04 2.02 2.10 2wp0B1 PRO 71 HG2 0.03 -0.03 -0.26 -0.04 2.03 1.73 2wp0B1 PRO 71 HG3 0.02 0.04 -0.04 -0.04 2.03 2.00 2wp0B1 PRO 71 HD2 0.08 0.18 0.00 -0.04 3.68 3.90 2wp0B1 PRO 71 HD3 0.07 0.29 -0.49 -0.04 3.65 3.49 2wp0B1 LYS 72 H 0.00 0.08 0.12 -0.55 8.42 8.06 2wp0B1 LYS 72 HA 0.01 0.10 0.33 -0.75 4.32 4.00 2wp0B1 LYS 72 HB2 0.00 -0.04 0.17 -0.04 1.87 1.96 2wp0B1 LYS 72 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.74 2wp0B1 LYS 72 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 2wp0B1 LYS 72 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 2wp0B1 LYS 72 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2wp0B1 LYS 72 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2wp0B1 LYS 72 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2wp0B1 LYS 72 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2wp0B1 ASP 73 H 0.01 0.06 -0.16 -0.55 8.40 7.76 2wp0B1 ASP 73 HA 0.01 0.13 0.75 -0.75 4.63 4.77 2wp0B1 ASP 73 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 2wp0B1 ASP 73 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 2wp0B1 LEU 74 H 0.02 0.29 0.00 -0.55 8.37 8.14 2wp0B1 LEU 74 HA 0.04 0.11 0.30 -0.75 4.35 4.05 2wp0B1 LEU 74 HB2 0.04 -0.06 0.01 -0.04 1.64 1.58 2wp0B1 LEU 74 HB3 0.05 0.08 -0.20 -0.04 1.64 1.54 2wp0B1 LEU 74 HG 0.04 0.05 -0.02 -0.04 1.64 1.66 2wp0B1 LEU 74 HD13 0.05 0.01 -0.18 -0.04 0.93 0.77 2wp0B1 LEU 74 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2wp0B1 LYS 75 H 0.02 -0.04 -0.44 -0.55 8.42 7.40 2wp0B1 LYS 75 HA 0.01 -0.03 0.27 -0.75 4.32 3.82 2wp0B1 LYS 75 HB2 0.00 0.22 0.01 -0.04 1.87 2.06 2wp0B1 LYS 75 HB3 0.00 -0.08 0.23 -0.04 1.79 1.90 2wp0B1 LYS 75 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 2wp0B1 LYS 75 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.34 2wp0B1 LYS 75 HD2 -0.00 0.21 -0.11 -0.04 1.69 1.75 2wp0B1 LYS 75 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2wp0B1 LYS 75 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2wp0B1 LYS 75 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.93 2wp0B1 GLU 76 H 0.02 0.11 0.23 -0.55 8.60 8.41 2wp0B1 GLU 76 HA 0.04 0.25 0.97 -0.75 4.29 4.80 2wp0B1 GLU 76 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 2wp0B1 GLU 76 HB3 0.02 0.01 0.14 -0.04 1.99 2.12 2wp0B1 GLU 76 HG2 -0.00 -0.09 -0.12 -0.04 2.34 2.09 2wp0B1 GLU 76 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.25 2wp0B1 ARG 77 H 0.07 0.25 0.05 -0.55 8.46 8.28 2wp0B1 ARG 77 HA 0.31 -0.00 0.47 -0.75 4.34 4.36 2wp0B1 ARG 77 HB2 0.11 0.03 0.08 -0.04 1.90 2.09 2wp0B1 ARG 77 HB3 0.27 0.10 0.14 -0.04 1.80 2.27 2wp0B1 ARG 77 HG2 -0.10 -0.06 0.11 -0.04 1.67 1.57 2wp0B1 ARG 77 HG3 0.02 -0.18 0.18 -0.04 1.67 1.66 2wp0B1 ARG 77 HD2 -0.08 -0.13 0.06 -0.04 3.22 3.02 2wp0B1 ARG 77 HD3 0.02 0.14 0.15 -0.04 3.22 3.49 2wp0B1 PRO 78 HA 0.08 0.06 0.54 -0.51 4.44 4.61 2wp0B1 PRO 78 HB2 0.03 0.01 -0.29 -0.04 2.28 1.98 2wp0B1 PRO 78 HB3 0.03 0.03 0.05 -0.04 2.02 2.10 2wp0B1 PRO 78 HG2 -0.09 0.01 0.01 -0.04 2.03 1.93 2wp0B1 PRO 78 HG3 0.05 0.05 0.06 -0.04 2.03 2.16 2wp0B1 PRO 78 HD2 0.43 0.10 0.19 -0.04 3.68 4.36 2wp0B1 PRO 78 HD3 0.42 0.09 0.22 -0.04 3.65 4.34 2wp0B1 LEU 79 H 0.05 0.12 0.10 -0.55 8.37 8.09 2wp0B1 LEU 79 HA 0.06 0.16 0.80 -0.75 4.35 4.63 2wp0B1 LEU 79 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 2wp0B1 LEU 79 HB3 0.04 -0.04 0.15 -0.04 1.64 1.75 2wp0B1 LEU 79 HG 0.04 0.05 -0.13 -0.04 1.64 1.56 2wp0B1 LEU 79 HD13 0.04 0.00 0.05 -0.04 0.93 0.99 2wp0B1 LEU 79 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.85 2wp0B1 LEU 80 H 0.07 0.21 -0.03 -0.55 8.37 8.07 2wp0B1 LEU 80 HA 0.01 0.13 0.44 -0.75 4.35 4.18 2wp0B1 LEU 80 HB2 0.08 -0.01 -0.05 -0.04 1.64 1.62 2wp0B1 LEU 80 HB3 0.03 -0.02 -0.09 -0.04 1.64 1.52 2wp0B1 LEU 80 HG 0.08 0.14 -0.11 -0.04 1.64 1.71 2wp0B1 LEU 80 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.78 2wp0B1 LEU 80 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.59 2wp0B1 SER 81 H 0.02 0.22 0.11 -0.55 8.46 8.27 2wp0B1 SER 81 HA 0.04 0.07 0.43 -0.75 4.49 4.28 2wp0B1 SER 81 HB2 0.03 0.08 0.15 -0.04 3.95 4.17 2wp0B1 SER 81 HB3 0.02 0.13 0.31 -0.04 3.93 4.35 2wp0B1 VAL 82 H 0.04 0.41 0.26 -0.55 8.24 8.39 2wp0B1 VAL 82 HA 0.03 0.16 0.98 -0.75 4.13 4.55 2wp0B1 VAL 82 HB 0.04 0.02 0.04 -0.04 2.12 2.17 2wp0B1 VAL 82 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.84 2wp0B1 VAL 82 HG23 0.10 0.04 -0.38 -0.04 0.95 0.67 2wp0B1 ILE 83 H -0.01 0.96 0.41 -0.55 8.25 9.07 2wp0B1 ILE 83 HA 0.02 0.21 1.04 -0.75 4.18 4.69 2wp0B1 ILE 83 HB -0.05 -0.03 0.01 -0.04 1.89 1.78 2wp0B1 ILE 83 HG12 0.13 -0.01 -0.14 -0.04 1.49 1.43 2wp0B1 ILE 83 HG13 0.08 0.10 -0.13 -0.04 1.21 1.22 2wp0B1 ILE 83 HG23 0.11 -0.04 -0.30 -0.04 0.93 0.66 2wp0B1 ILE 83 HD13 0.00 -0.05 -0.49 -0.04 0.88 0.30 2wp0B1 ASP 84 H -0.01 0.25 0.11 -0.55 8.40 8.21 2wp0B1 ASP 84 HA -0.04 0.14 0.86 -0.75 4.63 4.83 2wp0B1 ASP 84 HB2 -0.08 0.09 0.13 -0.04 2.71 2.81 2wp0B1 ASP 84 HB3 -0.05 0.05 0.22 -0.04 2.70 2.88 2wp0B1 PHE 85 H 0.17 0.56 0.21 -0.55 8.34 8.72 2wp0B1 PHE 85 HA 0.05 0.04 0.34 -0.75 4.62 4.30 2wp0B1 PHE 85 HB2 0.07 -0.02 -0.09 -0.04 3.15 3.07 2wp0B1 PHE 85 HB3 0.10 0.10 -0.36 -0.04 3.06 2.86 2wp0B1 PHE 85 HD2 0.23 -0.03 -0.22 -0.04 7.28 7.22 2wp0B1 PHE 85 HE2 0.13 -0.01 -0.27 -0.04 7.38 7.19 2wp0B1 PHE 85 HZ -0.07 0.02 -0.09 -0.04 7.32 7.13 2wp0B1 ASN 86 H -0.05 0.30 0.08 -0.55 8.53 8.31 2wp0B1 ASN 86 HA -0.65 0.07 0.60 -0.75 4.76 4.03 2wp0B1 ASN 86 HB2 -0.22 -0.01 0.15 -0.04 2.88 2.76 2wp0B1 ASN 86 HB3 -0.36 0.06 -0.05 -0.04 2.79 2.40 2wp0B1 ASN 86 HD21 -0.05 0.16 0.22 -0.04 7.03 7.33 2wp0B1 ASN 86 HD22 -0.22 0.03 0.06 -0.04 7.74 7.57 2wp0B1 ALA 87 H -0.17 0.13 -0.34 -0.55 8.40 7.48 2wp0B1 ALA 87 HA -0.20 0.12 0.41 -0.75 4.34 3.91 2wp0B1 ALA 87 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 2wp0B1 SER 88 H -0.15 0.13 -0.62 -0.55 8.46 7.27 2wp0B1 SER 88 HA -0.14 0.10 0.39 -0.75 4.49 4.09 2wp0B1 SER 88 HB2 -0.06 0.05 0.05 -0.04 3.95 3.95 2wp0B1 SER 88 HB3 0.05 0.08 0.11 -0.04 3.93 4.13 2wp0B1 SER 89 H -0.34 0.14 0.15 -0.55 8.46 7.87 2wp0B1 SER 89 HA -0.03 0.16 0.48 -0.75 4.49 4.34 2wp0B1 SER 89 HB2 -0.31 -0.03 0.09 -0.04 3.95 3.66 2wp0B1 SER 89 HB3 0.08 0.02 0.01 -0.04 3.93 3.99 2wp0B1 PHE 90 H -0.23 -0.01 -0.28 -0.55 8.34 7.26 2wp0B1 PHE 90 HA 0.13 0.15 0.48 -0.75 4.62 4.63 2wp0B1 PHE 90 HB2 0.41 0.00 -0.11 -0.04 3.15 3.42 2wp0B1 PHE 90 HB3 0.24 0.04 0.07 -0.04 3.06 3.37 2wp0B1 PHE 90 HD2 0.25 0.04 -0.22 -0.04 7.28 7.31 2wp0B1 PHE 90 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 2wp0B1 PHE 90 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 2wp0B1 TYR 91 H 0.11 0.17 -0.43 -0.55 8.29 7.59 2wp0B1 TYR 91 HA -0.39 -0.01 0.36 -0.75 4.56 3.77 2wp0B1 TYR 91 HB2 -0.60 0.25 0.12 -0.04 3.06 2.78 2wp0B1 TYR 91 HB3 -0.22 0.07 0.01 -0.04 2.98 2.80 2wp0B1 TYR 91 HD2 -0.73 0.01 -0.26 -0.04 7.15 6.14 2wp0B1 TYR 91 HE2 -0.10 -0.10 -0.06 -0.04 6.85 6.56 2wp0B1 PRO 92 HA -0.01 0.09 0.11 -0.51 4.44 4.11 2wp0B1 PRO 92 HB2 -0.15 -0.22 -0.25 -0.04 2.28 1.61 2wp0B1 PRO 92 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.90 2wp0B1 PRO 92 HG2 -0.25 -0.06 -0.20 -0.04 2.03 1.48 2wp0B1 PRO 92 HG3 -0.00 0.12 0.02 -0.04 2.03 2.12 2wp0B1 PRO 92 HD2 -1.40 0.00 0.04 -0.04 3.68 2.28 2wp0B1 PRO 92 HD3 -0.43 0.13 0.16 -0.04 3.65 3.47 2wp0B1 LYS 93 H 0.01 0.17 -0.12 -0.55 8.42 7.92 2wp0B1 LYS 93 HA 0.01 0.12 0.79 -0.75 4.32 4.49 2wp0B1 LYS 93 HB2 0.05 0.14 0.06 -0.04 1.87 2.08 2wp0B1 LYS 93 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 2wp0B1 LYS 93 HG2 0.05 0.00 -0.01 -0.04 1.46 1.46 2wp0B1 LYS 93 HG3 0.07 -0.07 0.04 -0.04 1.46 1.46 2wp0B1 LYS 93 HD2 0.26 0.09 -0.34 -0.04 1.69 1.66 2wp0B1 LYS 93 HD3 0.14 0.16 -0.21 -0.04 1.68 1.73 2wp0B1 LYS 93 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 2wp0B1 LYS 93 HE3 0.09 -0.09 -0.04 -0.04 2.99 2.90 2wp0B1 ASN 94 H 0.02 0.28 0.10 -0.55 8.53 8.38 2wp0B1 ASN 94 HA 0.00 0.11 0.95 -0.75 4.76 5.07 2wp0B1 ASN 94 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 2wp0B1 ASN 94 HB3 0.02 0.05 0.22 -0.04 2.79 3.04 2wp0B1 ASN 94 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 2wp0B1 ASN 94 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2wp0B1 ASP 95 H -0.00 0.15 -0.04 -0.55 8.40 7.95 2wp0B1 ASP 95 HA 0.00 -0.01 0.40 -0.75 4.63 4.27 2wp0B1 ASP 95 HB2 0.01 0.15 -0.06 -0.04 2.71 2.77 2wp0B1 ASP 95 HB3 0.02 0.07 0.46 -0.04 2.70 3.20 2wp0B1 ALA 96 H -0.01 0.19 0.14 -0.55 8.40 8.17 2wp0B1 ALA 96 HA -0.01 0.15 0.58 -0.75 4.34 4.31 2wp0B1 ALA 96 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 2wp0B1 ASN 97 H -0.00 0.02 -0.11 -0.55 8.53 7.89 2wp0B1 ASN 97 HA 0.00 0.17 0.38 -0.75 4.76 4.56 2wp0B1 ASN 97 HB2 0.00 -0.09 0.07 -0.04 2.88 2.83 2wp0B1 ASN 97 HB3 0.00 0.10 -0.11 -0.04 2.79 2.74 2wp0B1 ASN 97 HD21 -0.00 0.10 -0.02 -0.04 7.03 7.07 2wp0B1 ASN 97 HD22 -0.01 -0.21 0.00 -0.04 7.74 7.49 2wp0B1 LEU 98 H 0.01 0.07 -0.32 -0.55 8.37 7.58 2wp0B1 LEU 98 HA -0.00 0.14 0.62 -0.75 4.35 4.34 2wp0B1 LEU 98 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 2wp0B1 LEU 98 HB3 0.02 0.09 -0.10 -0.04 1.64 1.60 2wp0B1 LEU 98 HG 0.00 0.04 0.01 -0.04 1.64 1.65 2wp0B1 LEU 98 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 2wp0B1 LEU 98 HD23 0.01 0.01 0.01 -0.04 0.89 0.89 2wp0B1 SER 99 H 0.04 0.30 -0.10 -0.55 8.46 8.16 2wp0B1 SER 99 HA 0.11 0.07 0.45 -0.75 4.49 4.36 2wp0B1 SER 99 HB2 0.06 0.02 0.17 -0.04 3.95 4.16 2wp0B1 SER 99 HB3 0.18 0.21 0.08 -0.04 3.93 4.35 2wp0B1 LEU 100 H 0.03 0.52 -0.41 -0.55 8.37 7.96 2wp0B1 LEU 100 HA 0.10 0.02 0.14 -0.75 4.35 3.87 2wp0B1 LEU 100 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 2wp0B1 LEU 100 HB3 0.02 0.03 0.05 -0.04 1.64 1.71 2wp0B1 LEU 100 HG 0.08 -0.01 0.07 -0.04 1.64 1.73 2wp0B1 LEU 100 HD13 0.11 -0.01 0.03 -0.04 0.93 1.01 2wp0B1 LEU 100 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 2wp0B1 ALA 101 H 0.00 0.31 -0.23 -0.55 8.40 7.93 2wp0B1 ALA 101 HA -0.00 0.08 0.48 -0.75 4.34 4.14 2wp0B1 ALA 101 HB3 -0.02 0.01 0.13 -0.04 1.41 1.48 2wp0B1 THR 102 H -0.08 0.58 -0.09 -0.55 8.28 8.15 2wp0B1 THR 102 HA -0.16 0.04 0.35 -0.75 4.39 3.87 2wp0B1 THR 102 HB -0.33 0.13 0.12 -0.04 4.32 4.20 2wp0B1 THR 102 HG23 -0.85 -0.02 -0.17 -0.04 1.22 0.14 2wp0B1 ILE 103 H -0.09 0.59 -0.12 -0.55 8.25 8.08 2wp0B1 ILE 103 HA 0.10 -0.04 0.39 -0.75 4.18 3.87 2wp0B1 ILE 103 HB 0.12 0.08 0.09 -0.04 1.89 2.15 2wp0B1 ILE 103 HG12 0.48 -0.12 -0.03 -0.04 1.49 1.78 2wp0B1 ILE 103 HG13 0.16 0.32 0.10 -0.04 1.21 1.74 2wp0B1 ILE 103 HG23 0.11 -0.01 -0.19 -0.04 0.93 0.80 2wp0B1 ILE 103 HD13 0.38 -0.03 -0.19 -0.04 0.88 0.99 2wp0B1 GLU 104 H 0.03 0.46 -0.22 -0.55 8.60 8.32 2wp0B1 GLU 104 HA 0.05 0.02 0.32 -0.75 4.29 3.92 2wp0B1 GLU 104 HB2 0.01 0.10 0.19 -0.04 2.09 2.34 2wp0B1 GLU 104 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 2wp0B1 GLU 104 HG2 0.02 -0.01 0.04 -0.04 2.34 2.36 2wp0B1 GLU 104 HG3 0.05 -0.07 0.06 -0.04 2.34 2.34 2wp0B1 MET 105 H -0.05 0.14 -0.68 -0.55 8.47 7.33 2wp0B1 MET 105 HA -0.03 0.10 0.55 -0.75 4.52 4.39 2wp0B1 MET 105 HB2 -0.05 -0.04 0.05 -0.04 2.15 2.07 2wp0B1 MET 105 HB3 -0.09 0.01 0.17 -0.04 2.03 2.07 2wp0B1 MET 105 HG2 -0.06 0.04 -0.27 -0.04 2.63 2.30 2wp0B1 MET 105 HG3 -0.04 -0.03 0.03 -0.04 2.56 2.48 2wp0B1 MET 105 HE3 -0.09 -0.00 -0.02 -0.04 2.10 1.94 2wp0B1 THR 106 H -0.13 0.47 0.05 -0.55 8.28 8.12 2wp0B1 THR 106 HA -0.15 0.01 0.48 -0.75 4.39 3.97 2wp0B1 THR 106 HB -0.63 -0.02 0.09 -0.04 4.32 3.72 2wp0B1 THR 106 HG23 -0.24 -0.04 -0.04 -0.04 1.22 0.85 2wp0B1 TYR 107 H 0.03 0.45 -0.02 -0.55 8.29 8.20 2wp0B1 TYR 107 HA 0.02 0.08 0.56 -0.75 4.56 4.46 2wp0B1 TYR 107 HB2 -0.02 0.12 -0.03 -0.04 3.06 3.08 2wp0B1 TYR 107 HB3 -0.01 -0.15 -0.02 -0.04 2.98 2.76 2wp0B1 TYR 107 HD2 0.03 0.14 -0.01 -0.04 7.15 7.27 2wp0B1 TYR 107 HE2 0.24 -0.03 -0.08 -0.04 6.85 6.94 2wp0B1 GLN 108 H 0.13 0.05 0.11 -0.55 8.47 8.22 2wp0B1 GLN 108 HA 0.03 0.18 0.62 -0.75 4.36 4.43 2wp0B1 GLN 108 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 2wp0B1 GLN 108 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2wp0B1 GLN 108 HG2 0.02 0.05 -0.03 -0.04 2.40 2.40 2wp0B1 GLN 108 HG3 0.04 -0.03 0.04 -0.04 2.39 2.40 2wp0B1 GLN 108 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 2wp0B1 GLN 108 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 2wp0B1 ASN 109 H 0.07 -0.06 -0.09 -0.55 8.53 7.91 2wp0B1 ASN 109 HA -0.02 0.22 0.70 -0.75 4.76 4.90 2wp0B1 ASN 109 HB2 -0.05 0.10 -0.29 -0.04 2.88 2.61 2wp0B1 ASN 109 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.72 2wp0B1 ASN 109 HD21 -0.50 -0.00 0.01 -0.04 7.03 6.50 2wp0B1 ASN 109 HD22 -0.19 0.05 -0.05 -0.04 7.74 7.51 2wp0B1 PRO 110 HA -0.18 0.02 0.46 -0.51 4.44 4.23 2wp0B1 PRO 110 HB2 -0.53 0.00 -0.14 -0.04 2.28 1.57 2wp0B1 PRO 110 HB3 -0.40 -0.04 -0.03 -0.04 2.02 1.50 2wp0B1 PRO 110 HG2 -0.14 0.02 -0.06 -0.04 2.03 1.81 2wp0B1 PRO 110 HG3 -0.03 0.07 -0.17 -0.04 2.03 1.86 2wp0B1 PRO 110 HD2 -0.01 0.19 -0.01 -0.04 3.68 3.81 2wp0B1 PRO 110 HD3 0.06 0.10 -0.29 -0.04 3.65 3.48 2wp0B1 MET 111 H -0.31 0.29 0.25 -0.55 8.47 8.16 2wp0B1 MET 111 HA -0.18 0.27 0.46 -0.75 4.52 4.31 2wp0B1 MET 111 HB2 -0.32 0.04 -0.06 -0.04 2.15 1.78 2wp0B1 MET 111 HB3 -0.56 0.05 0.03 -0.04 2.03 1.51 2wp0B1 MET 111 HG2 -0.08 -0.03 -0.60 -0.04 2.63 1.87 2wp0B1 MET 111 HG3 -0.03 0.01 -0.76 -0.04 2.56 1.74 2wp0B1 MET 111 HE3 0.10 0.02 -0.10 -0.04 2.10 2.08 2wp0B1 PHE 112 H -0.02 0.73 0.24 -0.55 8.34 8.74 2wp0B1 PHE 112 HA -0.07 0.18 0.87 -0.75 4.62 4.85 2wp0B1 PHE 112 HB2 0.01 0.06 0.11 -0.04 3.15 3.29 2wp0B1 PHE 112 HB3 0.02 -0.10 -0.04 -0.04 3.06 2.89 2wp0B1 PHE 112 HD2 -0.29 0.12 -0.11 -0.04 7.28 6.96 2wp0B1 PHE 112 HE2 -0.57 -0.02 -0.11 -0.04 7.38 6.64 2wp0B1 PHE 112 HZ -0.15 -0.02 -0.12 -0.04 7.32 6.99 2wp0B1 TRP 113 H 0.27 0.67 0.19 -0.55 7.97 8.56 2wp0B1 TRP 113 HA 0.07 0.22 0.92 -0.75 4.62 5.08 2wp0B1 TRP 113 HB2 -0.01 0.05 -0.09 -0.04 3.23 3.13 2wp0B1 TRP 113 HB3 -0.10 -0.08 0.08 -0.04 3.23 3.09 2wp0B1 TRP 113 HD1 -0.54 0.24 -0.12 -0.04 7.22 6.75 2wp0B1 TRP 113 HE1 -3.20 -0.06 -0.12 -0.04 10.20 6.78 2wp0B1 TRP 113 HE3 -0.13 0.01 -0.10 -0.04 7.59 7.34 2wp0B1 TRP 113 HZ2 -1.29 -0.04 -0.08 -0.04 7.44 5.99 2wp0B1 TRP 113 HZ3 -0.01 0.05 -0.08 -0.04 7.13 7.04 2wp0B1 TRP 113 HH2 0.07 0.00 -0.05 -0.04 7.19 7.18 2wp0B1 HIS 114 H 0.36 0.22 0.02 -0.55 8.41 8.46 2wp0B1 HIS 114 HA -0.01 0.32 1.19 -0.75 4.63 5.38 2wp0B1 HIS 114 HB2 0.12 -0.00 -0.10 -0.04 3.26 3.24 2wp0B1 HIS 114 HB3 0.10 -0.02 -0.02 -0.04 3.20 3.21 2wp0B1 HIS 114 HD2 0.01 -0.02 -0.33 -0.04 6.97 6.59 2wp0B1 HIS 114 HE1 0.05 -0.05 -0.37 -0.04 7.75 7.33 2wp0B1 VAL 115 H -1.13 0.29 0.18 -0.55 8.24 7.03 2wp0B1 VAL 115 HA -0.18 0.33 1.17 -0.75 4.13 4.70 2wp0B1 VAL 115 HB -0.37 -0.01 0.24 -0.04 2.12 1.93 2wp0B1 VAL 115 HG13 -0.10 -0.04 -0.11 -0.04 0.97 0.67 2wp0B1 VAL 115 HG23 -0.52 0.02 -0.18 -0.04 0.95 0.22 2wp0B1 GLY 116 H -0.35 0.79 0.39 -0.55 8.43 8.71 2wp0B1 GLY 116 HA2 -1.00 0.04 0.29 -0.51 4.01 2.83 2wp0B1 GLY 116 HA3 -0.18 0.03 0.84 -0.51 4.01 4.19 2wp0B1 LYS 117 H 0.25 0.07 0.20 -0.55 8.42 8.38 2wp0B1 LYS 117 HA 0.22 0.02 0.45 -0.75 4.32 4.26 2wp0B1 LYS 117 HB2 0.17 -0.09 0.15 -0.04 1.87 2.06 2wp0B1 LYS 117 HB3 0.14 0.10 -0.08 -0.04 1.79 1.91 2wp0B1 LYS 117 HG2 0.40 -0.00 0.04 -0.04 1.46 1.86 2wp0B1 LYS 117 HG3 0.31 -0.02 0.08 -0.04 1.46 1.79 2wp0B1 LYS 117 HD2 0.10 0.04 -0.02 -0.04 1.69 1.77 2wp0B1 LYS 117 HD3 0.09 0.04 0.00 -0.04 1.68 1.77 2wp0B1 LYS 117 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 2wp0B1 LYS 117 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 2wp0B1 ILE 118 H 0.11 0.15 0.16 -0.55 8.25 8.12 2wp0B1 ILE 118 HA -0.05 0.10 0.72 -0.75 4.18 4.19 2wp0B1 ILE 118 HB 0.01 0.01 0.19 -0.04 1.89 2.06 2wp0B1 ILE 118 HG12 -0.20 0.04 -0.08 -0.04 1.49 1.20 2wp0B1 ILE 118 HG13 0.06 0.00 0.03 -0.04 1.21 1.26 2wp0B1 ILE 118 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.72 2wp0B1 ILE 118 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 2wp0B1 GLU 119 H 0.05 0.20 0.06 -0.55 8.60 8.36 2wp0B1 GLU 119 HA 0.05 0.16 0.26 -0.75 4.29 4.01 2wp0B1 GLU 119 HB2 0.09 0.02 0.09 -0.04 2.09 2.25 2wp0B1 GLU 119 HB3 0.06 0.05 0.11 -0.04 1.99 2.16 2wp0B1 GLU 119 HG2 0.06 0.06 -0.01 -0.04 2.34 2.41 2wp0B1 GLU 119 HG3 0.09 -0.06 -0.22 -0.04 2.34 2.11 2wp0B1 ASN 120 H -0.00 0.10 -0.12 -0.55 8.53 7.96 2wp0B1 ASN 120 HA 0.01 0.26 0.68 -0.75 4.76 4.95 2wp0B1 ASN 120 HB2 0.01 0.05 0.19 -0.04 2.88 3.09 2wp0B1 ASN 120 HB3 0.04 0.10 -0.21 -0.04 2.79 2.68 2wp0B1 ASN 120 HD21 -0.07 0.16 -0.06 -0.04 7.03 7.02 2wp0B1 ASN 120 HD22 -0.01 0.12 0.07 -0.04 7.74 7.89 2wp0B1 GLU 121 H -0.01 0.25 0.17 -0.55 8.60 8.46 2wp0B1 GLU 121 HA -0.02 0.12 0.45 -0.75 4.29 4.08 2wp0B1 GLU 121 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 2wp0B1 GLU 121 HB3 -0.01 0.03 0.02 -0.04 1.99 1.98 2wp0B1 GLU 121 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 2wp0B1 GLU 121 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 2wp0B1 GLY 122 H -0.04 0.13 -0.10 -0.55 8.43 7.88 2wp0B1 GLY 122 HA2 -0.06 -0.02 0.41 -0.51 4.01 3.83 2wp0B1 GLY 122 HA3 -0.08 0.19 0.11 -0.51 4.01 3.72 2wp0B1 LEU 123 H -0.13 0.09 -0.28 -0.55 8.37 7.50 2wp0B1 LEU 123 HA -0.23 0.13 0.38 -0.75 4.35 3.88 2wp0B1 LEU 123 HB2 -0.29 0.09 0.04 -0.04 1.64 1.43 2wp0B1 LEU 123 HB3 -0.14 -0.07 0.06 -0.04 1.64 1.44 2wp0B1 LEU 123 HG -0.27 0.01 -0.23 -0.04 1.64 1.11 2wp0B1 LEU 123 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.73 2wp0B1 LEU 123 HD23 -0.32 -0.03 -0.06 -0.04 0.89 0.44 2wp0B1 LYS 124 H -0.09 0.40 -0.16 -0.55 8.42 8.02 2wp0B1 LYS 124 HA -0.08 0.02 0.36 -0.75 4.32 3.87 2wp0B1 LYS 124 HB2 -0.04 0.02 0.09 -0.04 1.87 1.91 2wp0B1 LYS 124 HB3 -0.04 0.05 0.15 -0.04 1.79 1.92 2wp0B1 LYS 124 HG2 -0.02 0.05 -0.16 -0.04 1.46 1.28 2wp0B1 LYS 124 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 2wp0B1 LYS 124 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2wp0B1 LYS 124 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2wp0B1 LYS 124 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 2wp0B1 LYS 124 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 2wp0B1 THR 125 H -0.07 0.52 -0.28 -0.55 8.28 7.90 2wp0B1 THR 125 HA -0.04 0.03 0.16 -0.75 4.39 3.78 2wp0B1 THR 125 HB -0.06 0.12 0.16 -0.04 4.32 4.51 2wp0B1 THR 125 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.94 2wp0B1 ILE 126 H -0.15 0.28 -0.35 -0.55 8.25 7.48 2wp0B1 ILE 126 HA -0.12 0.06 0.55 -0.75 4.18 3.91 2wp0B1 ILE 126 HB -0.32 0.03 0.13 -0.04 1.89 1.69 2wp0B1 ILE 126 HG12 -0.08 0.01 0.01 -0.04 1.49 1.38 2wp0B1 ILE 126 HG13 -0.10 -0.05 0.02 -0.04 1.21 1.04 2wp0B1 ILE 126 HG23 -0.93 0.00 -0.19 -0.04 0.93 -0.23 2wp0B1 ILE 126 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 2wp0B1 LEU 127 H -0.19 0.54 -0.02 -0.55 8.37 8.15 2wp0B1 LEU 127 HA -0.14 0.08 0.39 -0.75 4.35 3.92 2wp0B1 LEU 127 HB2 -0.09 0.05 0.10 -0.04 1.64 1.65 2wp0B1 LEU 127 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 2wp0B1 LEU 127 HG -0.25 0.10 0.01 -0.04 1.64 1.45 2wp0B1 LEU 127 HD13 -0.23 -0.05 -0.12 -0.04 0.93 0.48 2wp0B1 LEU 127 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 2wp0B1 LEU 128 H -0.06 0.38 -0.26 -0.55 8.37 7.89 2wp0B1 LEU 128 HA 0.01 0.09 0.68 -0.75 4.35 4.37 2wp0B1 LEU 128 HB2 -0.02 0.04 0.00 -0.04 1.64 1.62 2wp0B1 LEU 128 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.54 2wp0B1 LEU 128 HG 0.01 -0.01 0.05 -0.04 1.64 1.65 2wp0B1 LEU 128 HD13 0.01 0.05 -0.08 -0.04 0.93 0.87 2wp0B1 LEU 128 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 2wp0B1 SER 129 H -0.03 0.18 -0.66 -0.55 8.46 7.40 2wp0B1 SER 129 HA 0.01 -0.03 0.34 -0.75 4.49 4.06 2wp0B1 SER 129 HB2 0.04 -0.20 0.22 -0.04 3.95 3.97 2wp0B1 SER 129 HB3 -0.01 -0.03 0.25 -0.04 3.93 4.10 2wp0B1 LYS 130 H 0.04 0.02 0.13 -0.55 8.42 8.06 2wp0B1 LYS 130 HA 0.05 0.34 1.00 -0.75 4.32 4.95 2wp0B1 LYS 130 HB2 0.03 -0.07 0.09 -0.04 1.87 1.88 2wp0B1 LYS 130 HB3 0.03 0.01 0.08 -0.04 1.79 1.86 2wp0B1 LYS 130 HG2 0.02 0.08 -0.11 -0.04 1.46 1.41 2wp0B1 LYS 130 HG3 0.02 -0.06 0.00 -0.04 1.46 1.38 2wp0B1 LYS 130 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2wp0B1 LYS 130 HD3 0.02 -0.04 0.04 -0.04 1.68 1.65 2wp0B1 LYS 130 HE2 0.04 -0.00 0.14 -0.04 2.99 3.12 2wp0B1 LYS 130 HE3 0.04 0.23 0.08 -0.04 2.99 3.30 2wp0B1 ILE 131 H 0.11 -0.06 -0.07 -0.55 8.25 7.68 2wp0B1 ILE 131 HA 0.05 0.11 0.52 -0.75 4.18 4.11 2wp0B1 ILE 131 HB 0.38 -0.03 -0.01 -0.04 1.89 2.18 2wp0B1 ILE 131 HG12 0.06 0.08 0.02 -0.04 1.49 1.60 2wp0B1 ILE 131 HG13 0.13 -0.16 0.08 -0.04 1.21 1.22 2wp0B1 ILE 131 HG23 -0.16 0.03 -0.13 -0.04 0.93 0.63 2wp0B1 ILE 131 HD13 0.22 -0.00 -0.03 -0.04 0.88 1.03 2wp0B1 PRO 132 HA 0.08 -0.01 0.45 -0.51 4.44 4.45 2wp0B1 PRO 132 HB2 0.14 -0.00 0.12 -0.04 2.28 2.50 2wp0B1 PRO 132 HB3 0.15 0.00 0.10 -0.04 2.02 2.22 2wp0B1 PRO 132 HG2 0.03 0.11 0.12 -0.04 2.03 2.25 2wp0B1 PRO 132 HG3 0.03 0.01 0.13 -0.04 2.03 2.16 2wp0B1 PRO 132 HD2 0.02 0.13 0.28 -0.04 3.68 4.07 2wp0B1 PRO 132 HD3 0.03 0.22 0.31 -0.04 3.65 4.16 2wp0B1 SER 133 H 0.10 0.14 0.22 -0.55 8.46 8.38 2wp0B1 SER 133 HA 0.17 0.23 0.99 -0.75 4.49 5.13 2wp0B1 SER 133 HB2 0.21 -0.22 0.13 -0.04 3.95 4.03 2wp0B1 SER 133 HB3 0.21 0.15 -0.06 -0.04 3.93 4.18 2wp0B1 PHE 134 H 0.28 0.26 0.08 -0.55 8.34 8.40 2wp0B1 PHE 134 HA 0.03 0.08 0.62 -0.75 4.62 4.59 2wp0B1 PHE 134 HB2 -0.24 0.10 -0.25 -0.04 3.15 2.72 2wp0B1 PHE 134 HB3 -0.31 -0.11 0.26 -0.04 3.06 2.86 2wp0B1 PHE 134 HD2 -1.27 -0.00 -0.03 -0.04 7.28 5.94 2wp0B1 PHE 134 HE2 -1.21 -0.04 -0.15 -0.04 7.38 5.93 2wp0B1 PHE 134 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.16 2wp0B1 LEU 135 H 0.24 0.25 0.08 -0.55 8.37 8.40 2wp0B1 LEU 135 HA 0.27 0.13 0.67 -0.75 4.35 4.66 2wp0B1 LEU 135 HB2 0.14 -0.01 0.23 -0.04 1.64 1.97 2wp0B1 LEU 135 HB3 0.16 -0.05 -0.01 -0.04 1.64 1.70 2wp0B1 LEU 135 HG 0.17 0.04 0.01 -0.04 1.64 1.82 2wp0B1 LEU 135 HD13 0.09 0.05 -0.07 -0.04 0.93 0.96 2wp0B1 LEU 135 HD23 0.19 -0.00 -0.14 -0.04 0.89 0.90 2wp0B1 TRP 136 H 0.34 0.84 0.39 -0.55 7.97 9.00 2wp0B1 TRP 136 HA -0.08 0.21 0.95 -0.75 4.62 4.94 2wp0B1 TRP 136 HB2 -0.06 0.00 0.40 -0.04 3.23 3.53 2wp0B1 TRP 136 HB3 -0.09 -0.05 0.12 -0.04 3.23 3.17 2wp0B1 TRP 136 HD1 -0.39 -0.19 -0.99 -0.04 7.22 5.61 2wp0B1 TRP 136 HE1 -2.84 0.00 -0.19 -0.04 10.20 7.13 2wp0B1 TRP 136 HE3 0.08 -0.07 -0.03 -0.04 7.59 7.52 2wp0B1 TRP 136 HZ2 -0.22 0.04 -0.11 -0.04 7.44 7.11 2wp0B1 TRP 136 HZ3 0.43 0.02 -0.01 -0.04 7.13 7.53 2wp0B1 TRP 136 HH2 0.51 0.01 -0.36 -0.04 7.19 7.31 2wp0B1 LEU 137 H 0.02 0.55 0.11 -0.55 8.37 8.51 2wp0B1 LEU 137 HA -0.20 0.16 0.87 -0.75 4.35 4.42 2wp0B1 LEU 137 HB2 0.04 0.03 -0.12 -0.04 1.64 1.56 2wp0B1 LEU 137 HB3 0.04 -0.14 0.12 -0.04 1.64 1.62 2wp0B1 LEU 137 HG 0.12 -0.09 -0.36 -0.04 1.64 1.27 2wp0B1 LEU 137 HD13 0.08 0.02 -0.03 -0.04 0.93 0.96 2wp0B1 LEU 137 HD23 0.13 0.05 -0.04 -0.04 0.89 0.99 2wp0B1 PHE 138 H -0.04 0.17 0.14 -0.55 8.34 8.05 2wp0B1 PHE 138 HA 0.02 0.34 0.95 -0.75 4.62 5.18 2wp0B1 PHE 138 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 2wp0B1 PHE 138 HB3 -0.00 -0.02 0.19 -0.04 3.06 3.19 2wp0B1 PHE 138 HD2 -0.01 0.23 -0.07 -0.04 7.28 7.40 2wp0B1 PHE 138 HE2 -0.04 -0.04 -0.10 -0.04 7.38 7.16 2wp0B1 PHE 138 HZ -0.06 0.03 -0.05 -0.04 7.32 7.20 2wp0B1 GLU 139 H 0.10 0.14 -0.07 -0.55 8.60 8.22 2wp0B1 GLU 139 HA 0.09 0.17 0.70 -0.75 4.29 4.50 2wp0B1 GLU 139 HB2 0.12 -0.11 -0.22 -0.04 2.09 1.84 2wp0B1 GLU 139 HB3 0.08 0.01 -0.12 -0.04 1.99 1.92 2wp0B1 GLU 139 HG2 0.07 0.02 -0.03 -0.04 2.34 2.36 2wp0B1 GLU 139 HG3 0.09 0.11 0.02 -0.04 2.34 2.52 2wp0B1 GLU 140 H 0.06 0.21 0.00 -0.55 8.60 8.32 2wp0B1 GLU 140 HA 0.05 0.07 0.27 -0.75 4.29 3.93 2wp0B1 GLU 140 HB2 0.04 0.19 -0.03 -0.04 2.09 2.26 2wp0B1 GLU 140 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.96 2wp0B1 GLU 140 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 2wp0B1 GLU 140 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2wp0B1 LEU 141 H 0.05 0.58 0.34 -0.55 8.37 8.79 2wp0B1 LEU 141 HA 0.03 0.01 0.42 -0.75 4.35 4.06 2wp0B1 LEU 141 HB2 0.04 -0.04 0.13 -0.04 1.64 1.72 2wp0B1 LEU 141 HB3 0.05 -0.00 0.02 -0.04 1.64 1.67 2wp0B1 LEU 141 HG 0.02 0.08 -0.16 -0.04 1.64 1.54 2wp0B1 LEU 141 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 2wp0B1 LEU 141 HD23 0.01 0.01 -0.18 -0.04 0.89 0.70 2wp0B1 LYS 142 H 0.05 0.08 -0.62 -0.55 8.42 7.37 2wp0B1 LYS 142 HA 0.03 0.13 0.65 -0.75 4.32 4.38 2wp0B1 LYS 142 HB2 0.04 0.18 -0.26 -0.04 1.87 1.78 2wp0B1 LYS 142 HB3 0.05 -0.06 -0.30 -0.04 1.79 1.44 2wp0B1 LYS 142 HG2 0.06 0.12 -0.16 -0.04 1.46 1.44 2wp0B1 LYS 142 HG3 0.05 -0.20 -0.32 -0.04 1.46 0.94 2wp0B1 LYS 142 HD2 0.04 0.17 -0.01 -0.04 1.69 1.85 2wp0B1 LYS 142 HD3 0.04 -0.08 0.02 -0.04 1.68 1.62 2wp0B1 LYS 142 HE2 0.03 0.08 0.03 -0.04 2.99 3.09 2wp0B1 LYS 142 HE3 0.03 0.10 0.04 -0.04 2.99 3.12 2wp0B1 GLU 143 H 0.03 0.18 0.08 -0.55 8.60 8.34 2wp0B1 GLU 143 HA 0.03 0.04 0.31 -0.75 4.29 3.92 2wp0B1 GLU 143 HB2 0.03 -0.05 0.13 -0.04 2.09 2.16 2wp0B1 GLU 143 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 2wp0B1 GLU 143 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 2wp0B1 GLU 143 HG3 0.02 -0.00 0.12 -0.04 2.34 2.44 2wp0B1 ASP 144 H 0.05 0.11 -0.14 -0.55 8.40 7.86 2wp0B1 ASP 144 HA 0.05 0.10 0.63 -0.75 4.63 4.66 2wp0B1 ASP 144 HB2 0.06 0.01 0.14 -0.04 2.71 2.89 2wp0B1 ASP 144 HB3 0.08 0.03 0.09 -0.04 2.70 2.85 2wp0B1 CYS 145 H 0.05 0.45 0.18 -0.55 8.50 8.63 2wp0B1 CYS 145 HA 0.10 0.10 0.52 -0.75 4.58 4.55 2wp0B1 CYS 145 HB2 0.08 -0.04 0.06 -0.04 2.97 3.03 2wp0B1 CYS 145 HB3 0.08 0.04 -0.15 -0.04 2.97 2.90 2wp0B1 LEU 146 H 0.02 0.87 0.34 -0.55 8.37 9.05 2wp0B1 LEU 146 HA -0.03 0.08 0.91 -0.75 4.35 4.56 2wp0B1 LEU 146 HB2 -0.29 0.01 0.04 -0.04 1.64 1.35 2wp0B1 LEU 146 HB3 -0.44 -0.04 0.28 -0.04 1.64 1.40 2wp0B1 LEU 146 HG -0.38 0.01 -0.09 -0.04 1.64 1.14 2wp0B1 LEU 146 HD13 -0.03 -0.01 0.09 -0.04 0.93 0.94 2wp0B1 LEU 146 HD23 -0.81 0.00 -0.02 -0.04 0.89 0.01 2wp0B1 LEU 147 H 0.02 0.16 0.06 -0.55 8.37 8.06 2wp0B1 LEU 147 HA 0.03 0.18 0.65 -0.75 4.35 4.46 2wp0B1 LEU 147 HB2 0.05 0.01 0.09 -0.04 1.64 1.75 2wp0B1 LEU 147 HB3 0.07 0.01 -0.15 -0.04 1.64 1.53 2wp0B1 LEU 147 HG 0.05 0.04 -0.13 -0.04 1.64 1.56 2wp0B1 LEU 147 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.86 2wp0B1 LEU 147 HD23 0.06 -0.02 -0.41 -0.04 0.89 0.48 2wp0B1 LEU 148 H 0.11 0.45 0.28 -0.55 8.37 8.66 2wp0B1 LEU 148 HA 0.07 0.15 0.92 -0.75 4.35 4.73 2wp0B1 LEU 148 HB2 0.10 0.02 -0.10 -0.04 1.64 1.61 2wp0B1 LEU 148 HB3 0.19 0.00 -0.21 -0.04 1.64 1.58 2wp0B1 LEU 148 HG -0.05 0.05 -0.53 -0.04 1.64 1.08 2wp0B1 LEU 148 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.66 2wp0B1 LEU 148 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 2wp0B1 LYS 149 H 0.04 0.18 0.09 -0.55 8.42 8.17 2wp0B1 LYS 149 HA 0.05 0.08 0.57 -0.75 4.32 4.26 2wp0B1 LYS 149 HB2 -0.01 0.06 0.16 -0.04 1.87 2.04 2wp0B1 LYS 149 HB3 -0.01 -0.15 0.00 -0.04 1.79 1.59 2wp0B1 LYS 149 HG2 0.04 -0.01 0.04 -0.04 1.46 1.50 2wp0B1 LYS 149 HG3 0.04 0.08 0.02 -0.04 1.46 1.55 2wp0B1 LYS 149 HD2 0.04 0.07 -0.01 -0.04 1.69 1.74 2wp0B1 LYS 149 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 2wp0B1 LYS 149 HE2 0.02 -0.16 -0.16 -0.04 2.99 2.65 2wp0B1 LYS 149 HE3 0.05 0.05 -0.09 -0.04 2.99 2.96 2wp0B1 GLU 150 H -0.15 0.20 0.28 -0.55 8.60 8.38 2wp0B1 GLU 150 HA -0.91 0.09 0.40 -0.75 4.29 3.11 2wp0B1 GLU 150 HB2 -0.93 0.05 0.19 -0.04 2.09 1.36 2wp0B1 GLU 150 HB3 -0.82 -0.02 0.16 -0.04 1.99 1.27 2wp0B1 GLU 150 HG2 -0.94 0.03 -0.11 -0.04 2.34 1.28 2wp0B1 GLU 150 HG3 -1.81 -0.05 0.05 -0.04 2.34 0.49 2wp0B1 HIS 151 H -0.12 0.07 -0.10 -0.55 8.41 7.72 2wp0B1 HIS 151 HA -0.10 0.21 0.41 -0.75 4.63 4.40 2wp0B1 HIS 151 HB2 -0.05 -0.00 0.04 -0.04 3.26 3.21 2wp0B1 HIS 151 HB3 -0.05 0.04 0.14 -0.04 3.20 3.29 2wp0B1 HIS 151 HD2 -0.07 0.04 -0.04 -0.04 6.97 6.86 2wp0B1 HIS 151 HE1 -0.07 0.03 0.01 -0.04 7.75 7.67 2wp0B1 ASP 152 H -0.06 0.23 -0.67 -0.55 8.40 7.35 2wp0B1 ASP 152 HA 0.03 0.06 0.48 -0.75 4.63 4.44 2wp0B1 ASP 152 HB2 -0.04 0.00 0.03 -0.04 2.71 2.66 2wp0B1 ASP 152 HB3 -0.07 0.09 0.07 -0.04 2.70 2.75 2wp0B1 SER 153 H 0.10 0.20 0.20 -0.55 8.46 8.40 2wp0B1 SER 153 HA 0.05 0.15 0.43 -0.75 4.49 4.37 2wp0B1 SER 153 HB2 0.12 0.03 0.12 -0.04 3.95 4.18 2wp0B1 SER 153 HB3 0.08 0.06 0.14 -0.04 3.93 4.16 2wp0B1 LEU 154 H 0.04 0.02 -0.40 -0.55 8.37 7.48 2wp0B1 LEU 154 HA 0.25 0.21 0.79 -0.75 4.35 4.86 2wp0B1 LEU 154 HB2 -0.16 0.02 -0.04 -0.04 1.64 1.42 2wp0B1 LEU 154 HB3 -0.04 0.01 0.10 -0.04 1.64 1.66 2wp0B1 LEU 154 HG 0.04 -0.08 -0.12 -0.04 1.64 1.45 2wp0B1 LEU 154 HD13 -0.52 0.04 -0.06 -0.04 0.93 0.34 2wp0B1 LEU 154 HD23 0.15 0.05 -0.19 -0.04 0.89 0.86 2wp0B1 LEU 155 H -0.03 0.47 -0.39 -0.55 8.37 7.87 2wp0B1 LEU 155 HA -0.13 0.04 0.40 -0.75 4.35 3.91 2wp0B1 LEU 155 HB2 -0.05 0.12 0.12 -0.04 1.64 1.79 2wp0B1 LEU 155 HB3 -0.02 0.00 0.08 -0.04 1.64 1.66 2wp0B1 LEU 155 HG 0.04 -0.07 -0.31 -0.04 1.64 1.26 2wp0B1 LEU 155 HD13 0.07 0.03 -0.06 -0.04 0.93 0.93 2wp0B1 LEU 155 HD23 0.06 0.04 0.01 -0.04 0.89 0.95 2wp0B1 ASP 156 H -0.08 0.21 -0.24 -0.55 8.40 7.74 2wp0B1 ASP 156 HA 0.11 0.03 0.23 -0.75 4.63 4.25 2wp0B1 ASP 156 HB2 -0.41 0.04 0.05 -0.04 2.71 2.34 2wp0B1 ASP 156 HB3 -0.43 0.03 -0.01 -0.04 2.70 2.25 2wp0B1 TYR 157 H -0.16 0.13 -0.29 -0.55 8.29 7.43 2wp0B1 TYR 157 HA -0.01 0.05 0.47 -0.75 4.56 4.32 2wp0B1 TYR 157 HB2 -0.09 0.12 0.07 -0.04 3.06 3.12 2wp0B1 TYR 157 HB3 -0.00 0.01 0.03 -0.04 2.98 2.97 2wp0B1 TYR 157 HD2 -0.04 -0.02 0.05 -0.04 7.15 7.10 2wp0B1 TYR 157 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.84 2wp0B1 LYS 158 H -0.06 0.48 -0.16 -0.55 8.42 8.12 2wp0B1 LYS 158 HA 0.14 0.03 0.40 -0.75 4.32 4.13 2wp0B1 LYS 158 HB2 -0.35 0.05 0.03 -0.04 1.87 1.56 2wp0B1 LYS 158 HB3 -0.75 -0.03 0.05 -0.04 1.79 1.02 2wp0B1 LYS 158 HG2 -0.95 -0.02 -0.04 -0.04 1.46 0.41 2wp0B1 LYS 158 HG3 -0.42 0.40 0.04 -0.04 1.46 1.44 2wp0B1 LYS 158 HD2 -0.72 -0.05 -0.09 -0.04 1.69 0.79 2wp0B1 LYS 158 HD3 -2.45 0.02 -0.04 -0.04 1.68 -0.84 2wp0B1 LYS 158 HE2 -1.08 0.06 -0.06 -0.04 2.99 1.86 2wp0B1 LYS 158 HE3 -0.49 -0.15 -0.19 -0.04 2.99 2.12 2wp0B1 LEU 159 H -0.02 0.42 -0.22 -0.55 8.37 8.00 2wp0B1 LEU 159 HA 0.13 0.05 0.53 -0.75 4.35 4.31 2wp0B1 LEU 159 HB2 -0.24 0.12 0.10 -0.04 1.64 1.58 2wp0B1 LEU 159 HB3 -1.74 -0.02 -0.02 -0.04 1.64 -0.19 2wp0B1 LEU 159 HG -0.14 0.13 -0.05 -0.04 1.64 1.55 2wp0B1 LEU 159 HD13 -0.34 -0.03 -0.09 -0.04 0.93 0.43 2wp0B1 LEU 159 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.57 2wp0B1 LEU 160 H 0.13 0.34 -0.08 -0.55 8.37 8.22 2wp0B1 LEU 160 HA 0.32 0.03 0.44 -0.75 4.35 4.38 2wp0B1 LEU 160 HB2 0.19 0.13 0.17 -0.04 1.64 2.09 2wp0B1 LEU 160 HB3 0.19 -0.00 0.02 -0.04 1.64 1.81 2wp0B1 LEU 160 HG 0.04 0.16 0.13 -0.04 1.64 1.93 2wp0B1 LEU 160 HD13 0.03 -0.01 0.00 -0.04 0.93 0.92 2wp0B1 LEU 160 HD23 -0.45 -0.02 -0.01 -0.04 0.89 0.36 2wp0B1 GLN 161 H 0.27 0.48 -0.10 -0.55 8.47 8.57 2wp0B1 GLN 161 HA 0.26 0.02 0.31 -0.75 4.36 4.20 2wp0B1 GLN 161 HB2 0.31 0.10 0.12 -0.04 2.15 2.63 2wp0B1 GLN 161 HB3 0.43 0.07 0.08 -0.04 2.02 2.55 2wp0B1 GLN 161 HG2 0.16 -0.02 -0.09 -0.04 2.40 2.41 2wp0B1 GLN 161 HG3 0.19 -0.01 0.02 -0.04 2.39 2.56 2wp0B1 GLN 161 HE21 -0.14 0.04 0.02 -0.04 6.97 6.84 2wp0B1 GLN 161 HE22 -0.09 -0.02 -0.03 -0.04 7.69 7.51 2wp0B1 LEU 162 H 0.35 0.60 -0.21 -0.55 8.37 8.56 2wp0B1 LEU 162 HA 0.14 -0.00 0.47 -0.75 4.35 4.20 2wp0B1 LEU 162 HB2 0.33 0.14 0.21 -0.04 1.64 2.27 2wp0B1 LEU 162 HB3 -0.22 -0.06 -0.01 -0.04 1.64 1.31 2wp0B1 LEU 162 HG 0.32 0.16 0.08 -0.04 1.64 2.15 2wp0B1 LEU 162 HD13 -0.34 -0.03 -0.07 -0.04 0.93 0.45 2wp0B1 LEU 162 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.67 2wp0B1 PHE 163 H 0.79 0.69 -0.10 -0.55 8.34 9.16 2wp0B1 PHE 163 HA 0.86 -0.01 0.39 -0.75 4.62 5.11 2wp0B1 PHE 163 HB2 0.73 -0.03 0.07 -0.04 3.15 3.87 2wp0B1 PHE 163 HB3 0.61 0.10 0.21 -0.04 3.06 3.93 2wp0B1 PHE 163 HD2 0.44 -0.00 -0.12 -0.04 7.28 7.55 2wp0B1 PHE 163 HE2 0.20 0.03 -0.07 -0.04 7.38 7.50 2wp0B1 PHE 163 HZ 0.15 0.04 -0.20 -0.04 7.32 7.27 2wp0B1 LYS 164 H 0.61 1.00 0.03 -0.55 8.42 9.50 2wp0B1 LYS 164 HA 0.30 -0.02 0.32 -0.75 4.32 4.17 2wp0B1 LYS 164 HB2 0.28 0.07 0.10 -0.04 1.87 2.28 2wp0B1 LYS 164 HB3 0.23 -0.04 -0.01 -0.04 1.79 1.93 2wp0B1 LYS 164 HG2 0.46 -0.03 0.00 -0.04 1.46 1.86 2wp0B1 LYS 164 HG3 0.52 0.20 -0.02 -0.04 1.46 2.13 2wp0B1 LYS 164 HD2 0.25 -0.03 -0.13 -0.04 1.69 1.74 2wp0B1 LYS 164 HD3 0.23 0.00 -0.04 -0.04 1.68 1.83 2wp0B1 LYS 164 HE2 0.32 -0.07 -0.09 -0.04 2.99 3.10 2wp0B1 LYS 164 HE3 0.23 -0.02 -0.05 -0.04 2.99 3.10 2wp0B1 LEU 165 H 0.23 0.69 -0.22 -0.55 8.37 8.52 2wp0B1 LEU 165 HA 0.08 -0.03 0.44 -0.75 4.35 4.08 2wp0B1 LEU 165 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 2wp0B1 LEU 165 HB3 0.11 0.08 0.23 -0.04 1.64 2.03 2wp0B1 LEU 165 HG 0.10 0.05 -0.47 -0.04 1.64 1.27 2wp0B1 LEU 165 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2wp0B1 LEU 165 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.61 2wp0B1 PHE 166 H 0.35 0.85 0.00 -0.55 8.34 8.99 2wp0B1 PHE 166 HA 0.05 -0.05 0.51 -0.75 4.62 4.38 2wp0B1 PHE 166 HB2 0.34 -0.06 0.11 -0.04 3.15 3.50 2wp0B1 PHE 166 HB3 0.16 0.11 0.23 -0.04 3.06 3.51 2wp0B1 PHE 166 HD2 -0.04 -0.01 -0.07 -0.04 7.28 7.11 2wp0B1 PHE 166 HE2 -0.26 0.01 -0.11 -0.04 7.38 6.98 2wp0B1 PHE 166 HZ -0.33 0.05 -0.14 -0.04 7.32 6.86 2wp0B1 GLU 167 H -0.13 0.83 0.03 -0.55 8.60 8.78 2wp0B1 GLU 167 HA -0.22 0.01 0.38 -0.75 4.29 3.71 2wp0B1 GLU 167 HB2 -0.46 -0.01 0.01 -0.04 2.09 1.58 2wp0B1 GLU 167 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 2wp0B1 GLU 167 HG2 0.21 -0.05 -0.15 -0.04 2.34 2.31 2wp0B1 GLU 167 HG3 0.28 0.01 0.01 -0.04 2.34 2.60 2wp0B1 ASN 168 H 0.02 0.68 -0.09 -0.55 8.53 8.59 2wp0B1 ASN 168 HA 0.07 -0.01 0.42 -0.75 4.76 4.49 2wp0B1 ASN 168 HB2 0.04 0.22 0.18 -0.04 2.88 3.28 2wp0B1 ASN 168 HB3 0.03 -0.06 -0.10 -0.04 2.79 2.62 2wp0B1 ASN 168 HD21 0.08 -0.08 -0.01 -0.04 7.03 6.98 2wp0B1 ASN 168 HD22 0.09 0.35 0.07 -0.04 7.74 8.20 2wp0B1 ALA 169 H -0.09 0.55 -0.22 -0.55 8.40 8.10 2wp0B1 ALA 169 HA -0.05 -0.02 0.37 -0.75 4.34 3.88 2wp0B1 ALA 169 HB3 -0.09 0.01 0.08 -0.04 1.41 1.38 2wp0B1 LEU 170 H -0.41 0.64 -0.10 -0.55 8.37 7.96 2wp0B1 LEU 170 HA -0.33 -0.01 0.36 -0.75 4.35 3.61 2wp0B1 LEU 170 HB2 -0.77 -0.04 0.07 -0.04 1.64 0.86 2wp0B1 LEU 170 HB3 -0.64 0.16 0.17 -0.04 1.64 1.28 2wp0B1 LEU 170 HG -0.74 -0.00 -0.36 -0.04 1.64 0.50 2wp0B1 LEU 170 HD13 -0.33 -0.01 -0.00 -0.04 0.93 0.54 2wp0B1 LEU 170 HD23 -0.45 0.00 -0.04 -0.04 0.89 0.36 2wp0B1 PHE 171 H -0.02 0.52 -0.12 -0.55 8.34 8.17 2wp0B1 PHE 171 HA -0.42 0.06 0.61 -0.75 4.62 4.11 2wp0B1 PHE 171 HB2 -0.12 0.11 0.14 -0.04 3.15 3.24 2wp0B1 PHE 171 HB3 -0.14 -0.04 -0.00 -0.04 3.06 2.83 2wp0B1 PHE 171 HD2 -0.52 0.11 0.06 -0.04 7.28 6.89 2wp0B1 PHE 171 HE2 -0.04 0.01 0.06 -0.04 7.38 7.37 2wp0B1 PHE 171 HZ -0.00 0.13 0.07 -0.04 7.32 7.47 2wp0B1 SER 172 H 0.03 0.63 -0.09 -0.55 8.46 8.48 2wp0B1 SER 172 HA 0.09 0.01 0.51 -0.75 4.49 4.34 2wp0B1 SER 172 HB2 -0.01 0.13 0.11 -0.04 3.95 4.14 2wp0B1 SER 172 HB3 0.02 -0.09 -0.06 -0.04 3.93 3.76 2wp0B1 VAL 173 H -0.09 0.41 -0.32 -0.55 8.24 7.69 2wp0B1 VAL 173 HA -0.02 0.18 0.86 -0.75 4.13 4.40 2wp0B1 VAL 173 HB -0.05 -0.07 -0.05 -0.04 2.12 1.91 2wp0B1 VAL 173 HG13 -0.13 0.17 0.08 -0.04 0.97 1.05 2wp0B1 VAL 173 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.75 2wp0B1 LEU 174 H -0.20 0.49 0.08 -0.55 8.37 8.18 2wp0B1 LEU 174 HA -0.12 0.05 0.48 -0.75 4.35 4.01 2wp0B1 LEU 174 HB2 -0.35 0.02 0.15 -0.04 1.64 1.42 2wp0B1 LEU 174 HB3 -0.54 -0.02 0.21 -0.04 1.64 1.25 2wp0B1 LEU 174 HG -0.11 0.01 -0.22 -0.04 1.64 1.28 2wp0B1 LEU 174 HD13 -0.10 -0.01 0.08 -0.04 0.93 0.86 2wp0B1 LEU 174 HD23 -0.44 -0.01 -0.01 -0.04 0.89 0.39 2wp0B1 TYR 175 H -0.00 0.34 -0.39 -0.55 8.29 7.69 2wp0B1 TYR 175 HA 0.03 0.16 0.67 -0.75 4.56 4.66 2wp0B1 TYR 175 HB2 0.06 0.15 0.13 -0.04 3.06 3.36 2wp0B1 TYR 175 HB3 0.04 -0.07 0.14 -0.04 2.98 3.04 2wp0B1 TYR 175 HD2 0.08 0.03 -0.09 -0.04 7.15 7.13 2wp0B1 TYR 175 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.84 2wp0B1 ASN 176 H 0.06 0.34 -0.63 -0.55 8.53 7.75 2wp0B1 ASN 176 HA 0.03 0.11 0.33 -0.75 4.76 4.47 2wp0B1 ASN 176 HB2 0.04 0.03 -0.13 -0.04 2.88 2.78 2wp0B1 ASN 176 HB3 0.05 0.14 -0.08 -0.04 2.79 2.86 2wp0B1 ASN 176 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 2wp0B1 ASN 176 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2wp0B1 LYS 177 H 0.08 0.34 -0.19 -0.55 8.42 8.09 2wp0B1 LYS 177 HA 0.04 0.07 0.64 -0.75 4.32 4.32 2wp0B1 LYS 177 HB2 0.06 0.02 0.09 -0.04 1.87 2.00 2wp0B1 LYS 177 HB3 0.04 -0.09 0.12 -0.04 1.79 1.83 2wp0B1 LYS 177 HG2 0.08 0.06 -0.07 -0.04 1.46 1.48 2wp0B1 LYS 177 HG3 0.16 0.02 -0.09 -0.04 1.46 1.51 2wp0B1 LYS 177 HD2 0.13 -0.02 -0.01 -0.04 1.69 1.74 2wp0B1 LYS 177 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 2wp0B1 LYS 177 HE2 0.04 0.06 -0.01 -0.04 2.99 3.05 2wp0B1 LYS 177 HE3 0.12 0.00 -0.02 -0.04 2.99 3.05 2wp0B1 VAL 178 H 0.02 0.29 -0.08 -0.55 8.24 7.91 2wp0B1 VAL 178 HA 0.01 0.10 0.72 -0.75 4.13 4.20 2wp0B1 VAL 178 HB 0.00 0.00 -0.36 -0.04 2.12 1.73 2wp0B1 VAL 178 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.60 2wp0B1 VAL 178 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 2wp0B1 THR 179 H -0.00 0.16 0.07 -0.55 8.28 7.95 2wp0B1 THR 179 HA -0.01 0.15 0.84 -0.75 4.39 4.62 2wp0B1 THR 179 HB -0.01 -0.04 0.13 -0.04 4.32 4.36 2wp0B1 THR 179 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 2wp0B1 LEU 180 H -0.02 0.19 0.07 -0.55 8.37 8.06 2wp0B1 LEU 180 HA -0.02 0.18 0.60 -0.75 4.35 4.36 2wp0B1 LEU 180 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.55 2wp0B1 LEU 180 HB3 -0.04 0.05 0.06 -0.04 1.64 1.68 2wp0B1 LEU 180 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 2wp0B1 LEU 180 HD13 -0.05 0.03 0.02 -0.04 0.93 0.89 2wp0B1 LEU 180 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84