============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 18 0.840 31.981 -10.720 24.563 -99.200 -91.000 TYR 47 0.840 23.768 -3.683 23.533 -99.200 -91.000 TRP 58 1.040 19.384 -9.447 40.238 -99.200 -91.000 TRP6 58 1.020 17.918 -11.289 40.481 -99.200 -91.000 TYR 81 0.840 28.261 -5.934 44.317 -99.200 -91.000 PHE 103 1.000 18.190 4.429 15.395 -99.200 -91.000 PHE 116 1.000 17.855 -12.088 15.949 -99.200 -91.000 TYR 117 0.840 16.343 -6.734 14.527 -99.200 -91.000 TYR 124 0.840 18.418 -7.900 25.519 -99.200 -91.000 TYR 125 0.840 10.001 -4.259 27.501 -99.200 -91.000 TYR 127 0.840 17.388 -11.458 28.918 -99.200 -91.000 TYR 148 0.840 9.533 -13.632 24.904 -99.200 -91.000 PHE 152 1.000 3.991 -19.313 19.531 -99.200 -91.000 HIS 163 0.900 13.998 -19.672 10.381 -99.200 -91.000 PHE 173 1.000 5.215 -16.495 24.257 -99.200 -91.000 PHE 176 1.000 6.545 -14.000 29.487 -99.200 -91.000 TYR 177 0.840 3.189 -18.291 28.189 -99.200 -91.000 TYR 178 0.840 8.899 -24.151 34.771 -99.200 -91.000 PHE 195 1.000 11.491 -32.747 21.187 -99.200 -91.000 TYR 210 0.840 20.658 -32.245 11.530 -99.200 -91.000 TRP 227 1.040 10.603 -26.405 32.836 -99.200 -91.000 TRP6 227 1.020 10.167 -25.372 30.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh0B1 ASP 2 HA -0.01 0.02 0.19 -0.75 4.63 4.08 2wh0B1 LYS 3 H -0.02 0.26 0.08 -0.55 8.42 8.19 2wh0B1 LYS 3 HA -0.02 0.06 0.37 -0.75 4.32 3.98 2wh0B1 LYS 3 HB2 -0.02 0.11 0.15 -0.04 1.87 2.08 2wh0B1 LYS 3 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 2wh0B1 LYS 3 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.38 2wh0B1 LYS 3 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.28 2wh0B1 ASN 4 H -0.01 0.07 -0.37 -0.55 8.53 7.67 2wh0B1 ASN 4 HA -0.01 0.05 0.49 -0.75 4.76 4.54 2wh0B1 GLU 5 H -0.01 0.19 0.04 -0.55 8.60 8.27 2wh0B1 GLU 5 HA -0.01 0.05 0.53 -0.75 4.29 4.11 2wh0B1 LEU 6 H -0.01 0.74 -0.20 -0.55 8.37 8.35 2wh0B1 LEU 6 HA -0.01 0.07 0.51 -0.75 4.35 4.16 2wh0B1 LEU 6 HB2 -0.02 0.06 -0.17 -0.04 1.64 1.47 2wh0B1 LEU 6 HB3 -0.02 0.04 -0.15 -0.04 1.64 1.47 2wh0B1 LEU 6 HG -0.02 0.01 -0.10 -0.04 1.64 1.49 2wh0B1 LEU 6 HD13 -0.03 -0.00 -0.19 -0.04 0.93 0.67 2wh0B1 LEU 6 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 2wh0B1 VAL 7 H -0.01 0.51 -0.12 -0.55 8.24 8.07 2wh0B1 VAL 7 HA -0.00 0.03 0.46 -0.75 4.13 3.87 2wh0B1 VAL 7 HB -0.00 0.17 0.21 -0.04 2.12 2.45 2wh0B1 VAL 7 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.77 2wh0B1 VAL 7 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 2wh0B1 GLN 8 H -0.01 0.48 -0.15 -0.55 8.47 8.25 2wh0B1 GLN 8 HA -0.01 0.02 0.50 -0.75 4.36 4.12 2wh0B1 GLN 8 HB2 -0.01 0.10 0.16 -0.04 2.15 2.36 2wh0B1 GLN 8 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 2wh0B1 GLN 8 HG2 -0.01 0.45 0.16 -0.04 2.40 2.97 2wh0B1 GLN 8 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.34 2wh0B1 GLN 8 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 2wh0B1 GLN 8 HE22 -0.00 0.06 0.05 -0.04 7.69 7.76 2wh0B1 LYS 9 H -0.01 0.47 -0.29 -0.55 8.42 8.04 2wh0B1 LYS 9 HA -0.02 0.00 0.35 -0.75 4.32 3.90 2wh0B1 ALA 10 H -0.01 0.32 -0.56 -0.55 8.40 7.60 2wh0B1 ALA 10 HA -0.03 0.02 0.49 -0.75 4.34 4.07 2wh0B1 ALA 10 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2wh0B1 LYS 11 H -0.01 0.49 -0.05 -0.55 8.42 8.30 2wh0B1 LYS 11 HA -0.00 0.03 0.50 -0.75 4.32 4.09 2wh0B1 LYS 11 HB2 -0.01 0.13 0.22 -0.04 1.87 2.17 2wh0B1 LYS 11 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 2wh0B1 LYS 11 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2wh0B1 LYS 11 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 2wh0B1 LYS 11 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 2wh0B1 LYS 11 HD3 0.00 0.09 -0.10 -0.04 1.68 1.63 2wh0B1 LYS 11 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2wh0B1 LYS 11 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2wh0B1 LEU 12 H -0.02 0.63 -0.09 -0.55 8.37 8.35 2wh0B1 LEU 12 HA -0.03 0.04 0.56 -0.75 4.35 4.17 2wh0B1 LEU 12 HB2 -0.03 0.12 0.16 -0.04 1.64 1.85 2wh0B1 LEU 12 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.52 2wh0B1 LEU 12 HG -0.02 0.04 0.00 -0.04 1.64 1.62 2wh0B1 LEU 12 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2wh0B1 LEU 12 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2wh0B1 ALA 13 H -0.05 0.65 -0.07 -0.55 8.40 8.38 2wh0B1 ALA 13 HA -0.10 -0.01 0.37 -0.75 4.34 3.84 2wh0B1 ALA 13 HB3 -0.09 0.05 0.09 -0.04 1.41 1.42 2wh0B1 GLU 14 H -0.07 0.24 -0.79 -0.55 8.60 7.44 2wh0B1 GLU 14 HA -0.23 0.02 0.58 -0.75 4.29 3.90 2wh0B1 GLU 14 HB2 0.01 0.02 0.08 -0.04 2.09 2.17 2wh0B1 GLU 14 HB3 -0.01 0.16 0.19 -0.04 1.99 2.29 2wh0B1 GLU 14 HG2 0.04 0.03 -0.25 -0.04 2.34 2.12 2wh0B1 GLU 14 HG3 0.15 -0.04 0.01 -0.04 2.34 2.42 2wh0B1 GLN 15 H -0.06 0.44 -0.05 -0.55 8.47 8.26 2wh0B1 GLN 15 HA -0.02 0.07 0.53 -0.75 4.36 4.18 2wh0B1 GLN 15 HB2 -0.03 0.14 0.24 -0.04 2.15 2.46 2wh0B1 GLN 15 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.95 2wh0B1 GLN 15 HG2 -0.00 -0.04 0.06 -0.04 2.40 2.38 2wh0B1 GLN 15 HG3 -0.01 0.05 0.09 -0.04 2.39 2.48 2wh0B1 GLN 15 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 2wh0B1 GLN 15 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2wh0B1 ALA 16 H -0.09 0.46 -0.07 -0.55 8.40 8.15 2wh0B1 ALA 16 HA -0.06 0.12 0.56 -0.75 4.34 4.21 2wh0B1 ALA 16 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.33 2wh0B1 GLU 17 H -0.22 0.23 -1.01 -0.55 8.60 7.05 2wh0B1 GLU 17 HA -0.71 0.08 0.24 -0.75 4.29 3.14 2wh0B1 GLU 17 HB2 -0.04 0.12 -0.29 -0.04 2.09 1.84 2wh0B1 GLU 17 HB3 0.06 -0.09 0.22 -0.04 1.99 2.14 2wh0B1 GLU 17 HG2 0.18 -0.04 0.04 -0.04 2.34 2.48 2wh0B1 GLU 17 HG3 0.00 0.14 -0.08 -0.04 2.34 2.35 2wh0B1 ARG 18 H -0.34 0.39 -0.33 -0.55 8.46 7.63 2wh0B1 ARG 18 HA -0.11 0.16 0.91 -0.75 4.34 4.54 2wh0B1 ARG 18 HB2 -0.12 -0.02 0.18 -0.04 1.90 1.90 2wh0B1 ARG 18 HB3 -0.08 -0.15 0.13 -0.04 1.80 1.66 2wh0B1 ARG 18 HG2 -0.05 0.00 0.00 -0.04 1.67 1.58 2wh0B1 ARG 18 HG3 -0.09 0.32 -0.28 -0.04 1.67 1.58 2wh0B1 ARG 18 HD2 -0.04 0.05 -0.01 -0.04 3.22 3.18 2wh0B1 ARG 18 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 2wh0B1 TYR 19 H 0.05 0.32 -0.02 -0.55 8.29 8.08 2wh0B1 TYR 19 HA -0.04 0.09 0.15 -0.75 4.56 4.01 2wh0B1 TYR 19 HB2 -0.02 0.05 -0.03 -0.04 3.06 3.02 2wh0B1 TYR 19 HB3 -0.05 0.11 0.10 -0.04 2.98 3.11 2wh0B1 TYR 19 HD2 -0.01 0.00 -0.05 -0.04 7.15 7.05 2wh0B1 TYR 19 HE2 0.00 0.02 0.00 -0.04 6.85 6.84 2wh0B1 ASP 20 H 0.03 0.12 -0.11 -0.55 8.40 7.89 2wh0B1 ASP 20 HA -0.03 0.15 0.61 -0.75 4.63 4.61 2wh0B1 ASP 20 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 2wh0B1 ASP 20 HB3 -0.00 0.05 -0.00 -0.04 2.70 2.71 2wh0B1 ASP 21 H -0.03 0.11 -0.15 -0.55 8.40 7.77 2wh0B1 ASP 21 HA -0.03 0.07 0.44 -0.75 4.63 4.36 2wh0B1 ASP 21 HB2 -0.07 0.25 0.18 -0.04 2.71 3.02 2wh0B1 ASP 21 HB3 -0.05 0.02 -0.02 -0.04 2.70 2.61 2wh0B1 MET 22 H -0.07 0.42 -0.11 -0.55 8.47 8.17 2wh0B1 MET 22 HA -0.05 0.02 0.31 -0.75 4.52 4.05 2wh0B1 MET 22 HB2 -0.11 0.13 -0.19 -0.04 2.15 1.93 2wh0B1 MET 22 HB3 0.02 0.03 0.04 -0.04 2.03 2.09 2wh0B1 MET 22 HG2 0.02 -0.05 -0.14 -0.04 2.63 2.41 2wh0B1 MET 22 HG3 -0.01 0.15 0.02 -0.04 2.56 2.68 2wh0B1 MET 22 HE3 0.08 0.02 -0.03 -0.04 2.10 2.13 2wh0B1 ALA 23 H -0.11 0.40 -0.47 -0.55 8.40 7.68 2wh0B1 ALA 23 HA -0.25 0.01 0.49 -0.75 4.34 3.84 2wh0B1 ALA 23 HB3 -0.70 0.04 0.03 -0.04 1.41 0.73 2wh0B1 ALA 24 H -0.07 0.46 -0.22 -0.55 8.40 8.02 2wh0B1 ALA 24 HA -0.01 0.03 0.49 -0.75 4.34 4.09 2wh0B1 ALA 24 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2wh0B1 CYS 25 H -0.04 0.35 -0.40 -0.55 8.50 7.87 2wh0B1 CYS 25 HA -0.02 0.07 0.49 -0.75 4.58 4.37 2wh0B1 CYS 25 HB2 -0.02 0.11 0.08 -0.04 2.97 3.10 2wh0B1 CYS 25 HB3 -0.02 0.13 -0.01 -0.04 2.97 3.02 2wh0B1 MET 26 H -0.01 0.32 -0.19 -0.55 8.47 8.04 2wh0B1 MET 26 HA 0.00 0.02 0.39 -0.75 4.52 4.17 2wh0B1 MET 26 HB2 0.04 0.10 0.09 -0.04 2.15 2.34 2wh0B1 MET 26 HB3 0.07 -0.05 0.02 -0.04 2.03 2.03 2wh0B1 MET 26 HG2 0.01 0.26 -0.00 -0.04 2.63 2.85 2wh0B1 MET 26 HG3 0.04 -0.10 -0.30 -0.04 2.56 2.17 2wh0B1 MET 26 HE3 0.02 0.01 0.03 -0.04 2.10 2.13 2wh0B1 LYS 27 H 0.04 0.47 -0.24 -0.55 8.42 8.14 2wh0B1 LYS 27 HA 0.05 0.03 0.48 -0.75 4.32 4.14 2wh0B1 LYS 27 HB2 0.13 0.15 0.14 -0.04 1.87 2.25 2wh0B1 LYS 27 HB3 0.03 0.04 0.10 -0.04 1.79 1.92 2wh0B1 LYS 27 HG2 0.02 0.01 -0.11 -0.04 1.46 1.34 2wh0B1 LYS 27 HG3 0.04 -0.03 0.03 -0.04 1.46 1.45 2wh0B1 LYS 27 HD2 0.20 -0.01 -0.03 -0.04 1.69 1.81 2wh0B1 LYS 27 HD3 0.08 0.01 -0.02 -0.04 1.68 1.71 2wh0B1 LYS 27 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 2wh0B1 LYS 27 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 2wh0B1 SER 28 H -0.02 0.36 -0.25 -0.55 8.46 8.01 2wh0B1 SER 28 HA -0.07 0.04 0.31 -0.75 4.49 4.02 2wh0B1 SER 28 HB2 -0.03 0.12 0.08 -0.04 3.95 4.08 2wh0B1 SER 28 HB3 -0.04 -0.02 -0.03 -0.04 3.93 3.80 2wh0B1 VAL 29 H -0.04 0.42 -0.19 -0.55 8.24 7.87 2wh0B1 VAL 29 HA -0.06 -0.01 0.40 -0.75 4.13 3.71 2wh0B1 VAL 29 HB -0.02 0.04 0.09 -0.04 2.12 2.19 2wh0B1 VAL 29 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.76 2wh0B1 VAL 29 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 2wh0B1 THR 30 H -0.09 0.56 -0.32 -0.55 8.28 7.88 2wh0B1 THR 30 HA -0.15 0.03 0.46 -0.75 4.39 3.97 2wh0B1 THR 30 HB -0.15 0.14 0.20 -0.04 4.32 4.46 2wh0B1 THR 30 HG23 -0.14 -0.03 -0.10 -0.04 1.22 0.91 2wh0B1 GLU 31 H -0.31 0.68 0.01 -0.55 8.60 8.43 2wh0B1 GLU 31 HA -1.83 0.04 0.32 -0.75 4.29 2.07 2wh0B1 GLU 31 HB2 -0.18 0.02 0.03 -0.04 2.09 1.92 2wh0B1 GLU 31 HB3 -0.17 -0.04 0.10 -0.04 1.99 1.84 2wh0B1 GLU 31 HG2 -0.16 -0.04 -0.02 -0.04 2.34 2.08 2wh0B1 GLU 31 HG3 -0.19 0.32 0.02 -0.04 2.34 2.45 2wh0B1 GLN 32 H -0.27 0.25 -0.82 -0.55 8.47 7.08 2wh0B1 GLN 32 HA -0.08 0.05 0.58 -0.75 4.36 4.16 2wh0B1 GLN 32 HB2 -0.09 0.19 0.11 -0.04 2.15 2.32 2wh0B1 GLN 32 HB3 -0.04 -0.12 0.08 -0.04 2.02 1.89 2wh0B1 GLN 32 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.28 2wh0B1 GLN 32 HG3 -0.09 0.41 0.05 -0.04 2.39 2.72 2wh0B1 GLN 32 HE21 -0.03 -0.28 -0.01 -0.04 6.97 6.62 2wh0B1 GLN 32 HE22 -0.04 0.08 -0.15 -0.04 7.69 7.54 2wh0B1 GLY 33 H -0.24 0.49 -0.09 -0.55 8.43 8.04 2wh0B1 GLY 33 HA2 0.37 0.06 0.26 -0.51 4.01 4.19 2wh0B1 GLY 33 HA3 0.14 0.13 0.55 -0.51 4.01 4.32 2wh0B1 ALA 34 H -0.01 0.05 -0.21 -0.55 8.40 7.68 2wh0B1 ALA 34 HA 0.03 0.12 0.60 -0.75 4.34 4.33 2wh0B1 ALA 34 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 2wh0B1 GLU 35 H 0.02 0.09 0.16 -0.55 8.60 8.33 2wh0B1 GLU 35 HA 0.02 0.10 0.39 -0.75 4.29 4.05 2wh0B1 GLU 35 HB2 0.03 0.11 0.20 -0.04 2.09 2.38 2wh0B1 GLU 35 HB3 0.03 -0.10 0.10 -0.04 1.99 1.97 2wh0B1 GLU 35 HG2 0.07 0.03 -0.07 -0.04 2.34 2.33 2wh0B1 GLU 35 HG3 0.05 0.12 -0.10 -0.04 2.34 2.37 2wh0B1 LEU 36 H 0.04 0.14 0.13 -0.55 8.37 8.13 2wh0B1 LEU 36 HA 0.02 0.04 0.39 -0.75 4.35 4.05 2wh0B1 LEU 36 HB2 0.13 -0.02 0.03 -0.04 1.64 1.74 2wh0B1 LEU 36 HB3 0.05 -0.15 -0.07 -0.04 1.64 1.44 2wh0B1 LEU 36 HG 0.02 0.12 0.01 -0.04 1.64 1.74 2wh0B1 LEU 36 HD13 0.08 0.00 -0.17 -0.04 0.93 0.80 2wh0B1 LEU 36 HD23 -0.00 0.00 -0.17 -0.04 0.89 0.68 2wh0B1 SER 37 H 0.01 0.10 0.20 -0.55 8.46 8.23 2wh0B1 SER 37 HA 0.01 0.20 0.63 -0.75 4.49 4.58 2wh0B1 SER 37 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 2wh0B1 SER 37 HB3 0.00 0.18 0.16 -0.04 3.93 4.23 2wh0B1 ASN 38 H -0.02 0.23 0.16 -0.55 8.53 8.35 2wh0B1 ASN 38 HA -0.10 0.11 0.34 -0.75 4.76 4.36 2wh0B1 ASN 38 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.93 2wh0B1 ASN 38 HB3 -0.05 0.05 -0.01 -0.04 2.79 2.73 2wh0B1 ASN 38 HD21 -0.02 0.00 0.02 -0.04 7.03 6.99 2wh0B1 ASN 38 HD22 -0.02 0.03 0.03 -0.04 7.74 7.73 2wh0B1 GLU 39 H -0.02 0.01 -0.49 -0.55 8.60 7.55 2wh0B1 GLU 39 HA -0.01 0.16 0.50 -0.75 4.29 4.17 2wh0B1 GLU 39 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2wh0B1 GLU 39 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 2wh0B1 GLU 39 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.22 2wh0B1 GLU 39 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2wh0B1 GLU 40 H 0.00 0.10 -0.10 -0.55 8.60 8.06 2wh0B1 GLU 40 HA 0.02 0.09 0.54 -0.75 4.29 4.18 2wh0B1 GLU 40 HB2 0.02 -0.03 0.17 -0.04 2.09 2.21 2wh0B1 GLU 40 HB3 0.02 0.08 -0.01 -0.04 1.99 2.05 2wh0B1 GLU 40 HG2 0.01 0.07 0.04 -0.04 2.34 2.41 2wh0B1 GLU 40 HG3 0.01 -0.06 0.02 -0.04 2.34 2.26 2wh0B1 ARG 41 H -0.00 0.63 -0.19 -0.55 8.46 8.35 2wh0B1 ARG 41 HA 0.11 0.06 0.36 -0.75 4.34 4.11 2wh0B1 ARG 41 HB2 0.00 0.05 -0.07 -0.04 1.90 1.84 2wh0B1 ARG 41 HB3 -0.19 0.06 -0.04 -0.04 1.80 1.59 2wh0B1 ARG 41 HG2 -0.44 -0.01 -0.17 -0.04 1.67 1.01 2wh0B1 ARG 41 HG3 -0.21 0.01 -0.03 -0.04 1.67 1.40 2wh0B1 ARG 41 HD2 -1.68 -0.01 -0.08 -0.04 3.22 1.41 2wh0B1 ARG 41 HD3 -0.55 -0.02 -0.08 -0.04 3.22 2.53 2wh0B1 ASN 42 H -0.03 0.24 -0.54 -0.55 8.53 7.66 2wh0B1 ASN 42 HA 0.04 0.07 0.49 -0.75 4.76 4.60 2wh0B1 ASN 42 HB2 -0.02 0.07 0.12 -0.04 2.88 3.01 2wh0B1 ASN 42 HB3 0.01 0.14 0.19 -0.04 2.79 3.08 2wh0B1 ASN 42 HD21 0.07 0.02 -0.04 -0.04 7.03 7.03 2wh0B1 ASN 42 HD22 0.07 -0.01 0.02 -0.04 7.74 7.78 2wh0B1 LEU 43 H 0.04 0.45 -0.02 -0.55 8.37 8.30 2wh0B1 LEU 43 HA 0.07 0.03 0.32 -0.75 4.35 4.01 2wh0B1 LEU 43 HB2 0.04 0.07 0.15 -0.04 1.64 1.86 2wh0B1 LEU 43 HB3 0.04 0.00 -0.03 -0.04 1.64 1.61 2wh0B1 LEU 43 HG 0.03 0.24 0.17 -0.04 1.64 2.04 2wh0B1 LEU 43 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.86 2wh0B1 LEU 43 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2wh0B1 LEU 44 H 0.09 0.55 -0.22 -0.55 8.37 8.25 2wh0B1 LEU 44 HA 0.13 0.02 0.48 -0.75 4.35 4.22 2wh0B1 LEU 44 HB2 0.12 0.02 0.05 -0.04 1.64 1.80 2wh0B1 LEU 44 HB3 0.18 0.08 0.05 -0.04 1.64 1.91 2wh0B1 LEU 44 HG 0.29 -0.04 -0.20 -0.04 1.64 1.65 2wh0B1 LEU 44 HD13 0.26 0.01 -0.11 -0.04 0.93 1.05 2wh0B1 LEU 44 HD23 0.13 0.01 -0.07 -0.04 0.89 0.92 2wh0B1 SER 45 H 0.18 0.41 -0.28 -0.55 8.46 8.21 2wh0B1 SER 45 HA 0.27 -0.02 0.38 -0.75 4.49 4.37 2wh0B1 SER 45 HB2 0.32 0.31 0.26 -0.04 3.95 4.80 2wh0B1 SER 45 HB3 0.23 0.05 0.19 -0.04 3.93 4.36 2wh0B1 VAL 46 H 0.13 0.78 -0.08 -0.55 8.24 8.53 2wh0B1 VAL 46 HA 0.08 0.02 0.43 -0.75 4.13 3.91 2wh0B1 VAL 46 HB 0.10 0.06 0.06 -0.04 2.12 2.30 2wh0B1 VAL 46 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.87 2wh0B1 VAL 46 HG23 0.08 0.01 -0.05 -0.04 0.95 0.96 2wh0B1 ALA 47 H 0.10 0.59 -0.19 -0.55 8.40 8.36 2wh0B1 ALA 47 HA 0.15 0.00 0.39 -0.75 4.34 4.13 2wh0B1 ALA 47 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.30 2wh0B1 TYR 48 H 0.18 0.61 -0.07 -0.55 8.29 8.47 2wh0B1 TYR 48 HA 0.07 0.03 0.58 -0.75 4.56 4.48 2wh0B1 TYR 48 HB2 0.08 0.18 0.13 -0.04 3.06 3.41 2wh0B1 TYR 48 HB3 0.10 -0.02 0.00 -0.04 2.98 3.01 2wh0B1 TYR 48 HD2 0.02 0.04 0.05 -0.04 7.15 7.22 2wh0B1 TYR 48 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 2wh0B1 LYS 49 H 0.20 0.53 -0.15 -0.55 8.42 8.44 2wh0B1 LYS 49 HA 0.10 0.01 0.49 -0.75 4.32 4.17 2wh0B1 LYS 49 HB2 0.14 0.20 0.19 -0.04 1.87 2.36 2wh0B1 LYS 49 HB3 0.03 0.03 0.11 -0.04 1.79 1.93 2wh0B1 LYS 49 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2wh0B1 LYS 49 HG3 -0.04 -0.03 -0.06 -0.04 1.46 1.30 2wh0B1 LYS 49 HD2 -0.00 -0.03 0.08 -0.04 1.69 1.70 2wh0B1 LYS 49 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 2wh0B1 LYS 49 HE2 -0.19 -0.06 0.06 -0.04 2.99 2.76 2wh0B1 LYS 49 HE3 -0.25 0.00 -0.00 -0.04 2.99 2.70 2wh0B1 ASN 50 H -0.08 0.48 -0.29 -0.55 8.53 8.10 2wh0B1 ASN 50 HA -0.20 0.06 0.53 -0.75 4.76 4.40 2wh0B1 ASN 50 HB2 -0.53 0.22 0.18 -0.04 2.88 2.71 2wh0B1 ASN 50 HB3 -0.76 -0.07 -0.06 -0.04 2.79 1.86 2wh0B1 ASN 50 HD21 -0.30 -0.04 -0.00 -0.04 7.03 6.64 2wh0B1 ASN 50 HD22 -0.32 0.30 0.09 -0.04 7.74 7.77 2wh0B1 VAL 51 H -0.02 0.56 -0.04 -0.55 8.24 8.19 2wh0B1 VAL 51 HA 0.02 -0.02 0.42 -0.75 4.13 3.80 2wh0B1 VAL 51 HB 0.03 -0.01 0.24 -0.04 2.12 2.34 2wh0B1 VAL 51 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 2wh0B1 VAL 51 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.78 2wh0B1 VAL 52 H 0.12 0.86 -0.02 -0.55 8.24 8.64 2wh0B1 VAL 52 HA 0.04 0.04 0.54 -0.75 4.13 4.00 2wh0B1 VAL 52 HB 0.28 0.07 0.11 -0.04 2.12 2.55 2wh0B1 VAL 52 HG13 -0.22 0.00 -0.03 -0.04 0.97 0.67 2wh0B1 VAL 52 HG23 0.07 -0.02 0.02 -0.04 0.95 0.97 2wh0B1 GLY 53 H -0.07 0.57 -0.21 -0.55 8.43 8.17 2wh0B1 GLY 53 HA2 -0.16 -0.05 0.35 -0.51 4.01 3.64 2wh0B1 GLY 53 HA3 -0.11 0.16 0.36 -0.51 4.01 3.92 2wh0B1 ALA 54 H -0.04 0.42 -0.50 -0.55 8.40 7.74 2wh0B1 ALA 54 HA -0.01 0.02 0.50 -0.75 4.34 4.10 2wh0B1 ALA 54 HB3 0.01 0.05 0.10 -0.04 1.41 1.52 2wh0B1 ARG 55 H -0.01 0.44 -0.15 -0.55 8.46 8.19 2wh0B1 ARG 55 HA 0.02 0.06 0.68 -0.75 4.34 4.35 2wh0B1 ARG 55 HB2 -0.00 0.15 0.19 -0.04 1.90 2.20 2wh0B1 ARG 55 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.71 2wh0B1 ARG 55 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.54 2wh0B1 ARG 55 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2wh0B1 ARG 55 HD2 0.02 -0.12 -0.12 -0.04 3.22 2.95 2wh0B1 ARG 55 HD3 0.03 0.17 0.06 -0.04 3.22 3.43 2wh0B1 ARG 56 H -0.05 0.50 -0.00 -0.55 8.46 8.35 2wh0B1 ARG 56 HA -0.00 0.05 0.44 -0.75 4.34 4.07 2wh0B1 ARG 56 HB2 -0.12 0.08 0.13 -0.04 1.90 1.95 2wh0B1 ARG 56 HB3 -0.06 0.00 -0.01 -0.04 1.80 1.68 2wh0B1 ARG 56 HG2 -0.20 0.02 0.02 -0.04 1.67 1.47 2wh0B1 ARG 56 HG3 -0.22 0.02 -0.01 -0.04 1.67 1.42 2wh0B1 ARG 56 HD2 -0.96 -0.04 -0.06 -0.04 3.22 2.11 2wh0B1 ARG 56 HD3 -0.43 0.00 -0.05 -0.04 3.22 2.71 2wh0B1 SER 57 H 0.01 0.50 -0.23 -0.55 8.46 8.19 2wh0B1 SER 57 HA 0.06 0.03 0.43 -0.75 4.49 4.25 2wh0B1 SER 57 HB2 0.01 0.08 0.13 -0.04 3.95 4.13 2wh0B1 SER 57 HB3 0.02 0.11 0.13 -0.04 3.93 4.15 2wh0B1 SER 58 H 0.05 0.39 -0.17 -0.55 8.46 8.17 2wh0B1 SER 58 HA 0.03 0.02 0.49 -0.75 4.49 4.27 2wh0B1 SER 58 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 2wh0B1 SER 58 HB3 -0.04 -0.05 0.08 -0.04 3.93 3.88 2wh0B1 TRP 59 H 0.22 0.61 -0.25 -0.55 7.97 8.00 2wh0B1 TRP 59 HA -0.05 -0.00 0.51 -0.75 4.62 4.32 2wh0B1 TRP 59 HB2 -0.04 0.03 0.07 -0.04 3.23 3.25 2wh0B1 TRP 59 HB3 -0.02 0.11 0.17 -0.04 3.23 3.44 2wh0B1 TRP 59 HD1 -0.03 -0.02 0.01 -0.04 7.22 7.14 2wh0B1 TRP 59 HE1 0.00 0.01 -0.02 -0.04 10.20 10.16 2wh0B1 TRP 59 HE3 0.00 0.05 -0.25 -0.04 7.59 7.35 2wh0B1 TRP 59 HZ2 0.01 0.01 0.02 -0.04 7.44 7.45 2wh0B1 TRP 59 HZ3 0.02 -0.01 -0.04 -0.04 7.13 7.06 2wh0B1 TRP 59 HH2 0.01 0.06 0.03 -0.04 7.19 7.25 2wh0B1 ARG 60 H 0.33 0.71 -0.00 -0.55 8.46 8.94 2wh0B1 ARG 60 HA 0.18 0.02 0.39 -0.75 4.34 4.18 2wh0B1 ARG 60 HB2 0.15 0.06 0.19 -0.04 1.90 2.25 2wh0B1 ARG 60 HB3 0.13 -0.04 0.03 -0.04 1.80 1.88 2wh0B1 ARG 60 HG2 0.54 -0.03 0.04 -0.04 1.67 2.18 2wh0B1 ARG 60 HG3 0.28 0.20 0.08 -0.04 1.67 2.19 2wh0B1 VAL 61 H 0.04 0.60 -0.12 -0.55 8.24 8.22 2wh0B1 VAL 61 HA -0.01 0.02 0.44 -0.75 4.13 3.83 2wh0B1 VAL 61 HB 0.02 0.10 0.18 -0.04 2.12 2.38 2wh0B1 VAL 61 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 2wh0B1 VAL 61 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 2wh0B1 VAL 62 H -0.08 0.53 -0.22 -0.55 8.24 7.92 2wh0B1 VAL 62 HA -0.05 0.01 0.36 -0.75 4.13 3.69 2wh0B1 VAL 62 HB -0.16 0.14 0.21 -0.04 2.12 2.26 2wh0B1 VAL 62 HG13 -0.04 -0.05 -0.01 -0.04 0.97 0.83 2wh0B1 VAL 62 HG23 0.04 -0.00 0.06 -0.04 0.95 1.00 2wh0B1 SER 63 H -0.42 0.75 -0.11 -0.55 8.46 8.14 2wh0B1 SER 63 HA -0.40 0.00 0.66 -0.75 4.49 3.99 2wh0B1 SER 63 HB2 -1.62 -0.02 0.10 -0.04 3.95 2.36 2wh0B1 SER 63 HB3 -0.94 0.12 0.16 -0.04 3.93 3.23 2wh0B1 SER 64 H -0.17 0.71 -0.01 -0.55 8.46 8.45 2wh0B1 SER 64 HA -0.07 0.01 0.45 -0.75 4.49 4.12 2wh0B1 SER 64 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.95 2wh0B1 SER 64 HB3 -0.04 0.13 0.18 -0.04 3.93 4.16 2wh0B1 ILE 65 H -0.10 0.26 -0.62 -0.55 8.25 7.24 2wh0B1 ILE 65 HA -0.04 0.07 0.60 -0.75 4.18 4.07 2wh0B1 ILE 65 HB -0.05 0.19 0.15 -0.04 1.89 2.14 2wh0B1 ILE 65 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.39 2wh0B1 ILE 65 HG13 -0.03 0.15 0.02 -0.04 1.21 1.30 2wh0B1 ILE 65 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2wh0B1 ILE 65 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 2wh0B1 GLU 66 H -0.11 0.39 -0.05 -0.55 8.60 8.28 2wh0B1 GLU 66 HA -0.05 -0.01 0.53 -0.75 4.29 4.01 2wh0B1 GLU 66 HB2 -0.08 -0.06 0.11 -0.04 2.09 2.01 2wh0B1 GLU 66 HB3 -0.15 0.13 0.25 -0.04 1.99 2.18 2wh0B1 GLU 66 HG2 -0.07 0.05 -0.17 -0.04 2.34 2.10 2wh0B1 GLU 66 HG3 -0.05 -0.07 -0.07 -0.04 2.34 2.12 2wh0B1 GLN 67 H -0.08 0.49 -0.24 -0.55 8.47 8.10 2wh0B1 GLN 67 HA -0.03 0.03 0.53 -0.75 4.36 4.13 2wh0B1 LYS 68 H -0.04 0.22 -0.41 -0.55 8.42 7.64 2wh0B1 LYS 68 HA -0.02 0.06 0.50 -0.75 4.32 4.11 2wh0B1 THR 69 H -0.03 0.28 -0.40 -0.55 8.28 7.59 2wh0B1 THR 69 HA -0.01 0.21 0.83 -0.75 4.39 4.66 2wh0B1 THR 69 HB -0.01 -0.15 0.18 -0.04 4.32 4.29 2wh0B1 THR 69 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.13 2wh0B1 GLU 70 H -0.02 0.30 -0.48 -0.55 8.60 7.86 2wh0B1 GLU 70 HA -0.01 -0.04 0.63 -0.75 4.29 4.12 2wh0B1 GLU 70 HB2 -0.01 0.10 0.16 -0.04 2.09 2.30 2wh0B1 GLU 70 HB3 -0.01 0.07 0.08 -0.04 1.99 2.08 2wh0B1 GLU 70 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2wh0B1 GLU 70 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.14 2wh0B1 GLY 71 H -0.01 0.08 0.12 -0.55 8.43 8.09 2wh0B1 GLY 71 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.78 2wh0B1 GLY 71 HA3 -0.01 0.18 0.56 -0.51 4.01 4.24 2wh0B1 ALA 72 H -0.01 0.64 -0.31 -0.55 8.40 8.18 2wh0B1 ALA 72 HA -0.01 0.09 0.78 -0.75 4.34 4.45 2wh0B1 ALA 72 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2wh0B1 GLU 73 H -0.01 0.21 0.07 -0.55 8.60 8.32 2wh0B1 GLU 73 HA -0.01 0.11 0.20 -0.75 4.29 3.85 2wh0B1 GLU 73 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 2wh0B1 GLU 73 HB3 -0.00 -0.04 0.17 -0.04 1.99 2.07 2wh0B1 GLU 73 HG2 -0.00 -0.01 -0.21 -0.04 2.34 2.08 2wh0B1 GLU 73 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2wh0B1 LYS 74 H -0.01 0.14 0.09 -0.55 8.42 8.08 2wh0B1 LYS 74 HA -0.01 0.08 0.41 -0.75 4.32 4.05 2wh0B1 LYS 75 H -0.01 0.05 -0.44 -0.55 8.42 7.46 2wh0B1 LYS 75 HA -0.01 0.06 0.46 -0.75 4.32 4.08 2wh0B1 LYS 75 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 2wh0B1 LYS 75 HB3 -0.01 0.07 -0.03 -0.04 1.79 1.78 2wh0B1 LYS 75 HG2 -0.01 0.04 0.00 -0.04 1.46 1.44 2wh0B1 LYS 75 HG3 -0.01 -0.09 -0.05 -0.04 1.46 1.27 2wh0B1 LYS 75 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 2wh0B1 LYS 75 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.69 2wh0B1 LYS 75 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2wh0B1 LYS 75 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2wh0B1 GLN 76 H -0.01 0.69 0.15 -0.55 8.47 8.76 2wh0B1 GLN 76 HA -0.02 0.02 0.50 -0.75 4.36 4.10 2wh0B1 GLN 76 HB2 -0.01 0.31 0.14 -0.04 2.15 2.55 2wh0B1 GLN 76 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.07 2wh0B1 GLN 76 HG2 -0.01 -0.08 -0.12 -0.04 2.40 2.14 2wh0B1 GLN 76 HG3 -0.02 0.04 0.08 -0.04 2.39 2.45 2wh0B1 GLN 76 HE21 -0.01 -0.11 0.04 -0.04 6.97 6.84 2wh0B1 GLN 76 HE22 -0.02 0.49 0.02 -0.04 7.69 8.13 2wh0B1 GLN 77 H -0.01 0.64 -0.11 -0.55 8.47 8.45 2wh0B1 GLN 77 HA 0.00 -0.01 0.42 -0.75 4.36 4.01 2wh0B1 MET 78 H -0.01 0.37 -0.26 -0.55 8.47 8.03 2wh0B1 MET 78 HA -0.00 -0.01 0.37 -0.75 4.52 4.13 2wh0B1 MET 78 HB2 -0.02 0.16 0.22 -0.04 2.15 2.47 2wh0B1 MET 78 HB3 -0.02 0.03 0.05 -0.04 2.03 2.04 2wh0B1 MET 78 HG2 -0.04 -0.04 0.05 -0.04 2.63 2.56 2wh0B1 MET 78 HG3 -0.03 -0.02 0.04 -0.04 2.56 2.51 2wh0B1 MET 78 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.97 2wh0B1 ALA 79 H -0.01 0.67 0.08 -0.55 8.40 8.60 2wh0B1 ALA 79 HA 0.04 -0.01 0.55 -0.75 4.34 4.17 2wh0B1 ALA 79 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 2wh0B1 ARG 80 H -0.01 0.79 -0.07 -0.55 8.46 8.62 2wh0B1 ARG 80 HA -0.03 -0.03 0.39 -0.75 4.34 3.91 2wh0B1 ARG 80 HB2 -0.01 0.01 0.12 -0.04 1.90 1.97 2wh0B1 ARG 80 HB3 0.00 0.16 0.20 -0.04 1.80 2.13 2wh0B1 ARG 80 HG2 0.02 -0.01 -0.26 -0.04 1.67 1.37 2wh0B1 ARG 80 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 2wh0B1 GLU 81 H 0.03 0.61 -0.02 -0.55 8.60 8.67 2wh0B1 GLU 81 HA 0.05 -0.02 0.46 -0.75 4.29 4.03 2wh0B1 TYR 82 H 0.14 0.47 -0.35 -0.55 8.29 8.00 2wh0B1 TYR 82 HA 0.01 0.04 0.69 -0.75 4.56 4.54 2wh0B1 TYR 82 HB2 -0.01 0.12 0.16 -0.04 3.06 3.29 2wh0B1 TYR 82 HB3 -0.03 0.08 0.17 -0.04 2.98 3.15 2wh0B1 TYR 82 HD2 -0.00 0.01 0.05 -0.04 7.15 7.17 2wh0B1 TYR 82 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 2wh0B1 ARG 83 H 0.03 0.74 0.16 -0.55 8.46 8.84 2wh0B1 ARG 83 HA -0.13 -0.00 0.50 -0.75 4.34 3.95 2wh0B1 ARG 83 HB2 -0.12 0.13 0.13 -0.04 1.90 1.99 2wh0B1 ARG 83 HB3 -0.06 0.03 0.11 -0.04 1.80 1.85 2wh0B1 ARG 83 HG2 -0.73 -0.06 0.07 -0.04 1.67 0.91 2wh0B1 ARG 83 HG3 -0.57 0.00 -0.10 -0.04 1.67 0.95 2wh0B1 ARG 83 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2wh0B1 ARG 83 HD3 -0.94 0.01 0.01 -0.04 3.22 2.25 2wh0B1 GLU 84 H 0.04 0.82 0.00 -0.55 8.60 8.92 2wh0B1 GLU 84 HA 0.11 -0.01 0.39 -0.75 4.29 4.03 2wh0B1 GLU 84 HB2 0.06 0.10 0.12 -0.04 2.09 2.33 2wh0B1 GLU 84 HB3 0.06 -0.06 0.02 -0.04 1.99 1.98 2wh0B1 GLU 84 HG2 0.07 -0.04 0.05 -0.04 2.34 2.37 2wh0B1 GLU 84 HG3 0.06 0.07 0.07 -0.04 2.34 2.50 2wh0B1 LYS 85 H 0.06 0.31 -0.54 -0.55 8.42 7.69 2wh0B1 LYS 85 HA 0.05 -0.01 0.47 -0.75 4.32 4.08 2wh0B1 LYS 85 HB2 0.11 0.11 0.20 -0.04 1.87 2.25 2wh0B1 LYS 85 HB3 0.08 0.14 0.22 -0.04 1.79 2.18 2wh0B1 LYS 85 HG2 0.05 -0.06 -0.07 -0.04 1.46 1.34 2wh0B1 LYS 85 HG3 0.07 -0.05 0.08 -0.04 1.46 1.53 2wh0B1 ILE 86 H -0.04 0.60 -0.03 -0.55 8.25 8.23 2wh0B1 ILE 86 HA -0.03 0.02 0.59 -0.75 4.18 4.00 2wh0B1 ILE 86 HB 0.07 0.09 0.15 -0.04 1.89 2.16 2wh0B1 ILE 86 HG12 -0.36 -0.07 0.00 -0.04 1.49 1.01 2wh0B1 ILE 86 HG13 -0.45 0.39 0.09 -0.04 1.21 1.20 2wh0B1 ILE 86 HG23 0.02 -0.04 0.00 -0.04 0.93 0.88 2wh0B1 ILE 86 HD13 -0.40 -0.04 -0.14 -0.04 0.88 0.26 2wh0B1 GLU 87 H 0.16 0.73 0.01 -0.55 8.60 8.95 2wh0B1 GLU 87 HA 0.07 -0.01 0.38 -0.75 4.29 3.98 2wh0B1 GLU 87 HB2 0.14 0.13 0.16 -0.04 2.09 2.49 2wh0B1 GLU 87 HB3 0.09 -0.04 -0.03 -0.04 1.99 1.98 2wh0B1 GLU 87 HG2 0.19 -0.04 0.04 -0.04 2.34 2.49 2wh0B1 GLU 87 HG3 0.59 0.12 -0.01 -0.04 2.34 3.00 2wh0B1 THR 88 H 0.06 0.47 -0.23 -0.55 8.28 8.03 2wh0B1 THR 88 HA 0.03 0.00 0.47 -0.75 4.39 4.14 2wh0B1 THR 88 HB 0.03 -0.06 0.02 -0.04 4.32 4.27 2wh0B1 THR 88 HG23 0.04 0.05 0.07 -0.04 1.22 1.34 2wh0B1 GLU 89 H 0.03 0.38 -0.16 -0.55 8.60 8.31 2wh0B1 GLU 89 HA 0.03 -0.02 0.50 -0.75 4.29 4.04 2wh0B1 GLU 89 HB2 0.02 0.23 0.25 -0.04 2.09 2.55 2wh0B1 GLU 89 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.90 2wh0B1 GLU 89 HG2 0.03 -0.07 0.08 -0.04 2.34 2.34 2wh0B1 GLU 89 HG3 0.03 0.08 0.12 -0.04 2.34 2.53 2wh0B1 LEU 90 H 0.03 0.70 -0.10 -0.55 8.37 8.46 2wh0B1 LEU 90 HA 0.02 -0.05 0.39 -0.75 4.35 3.96 2wh0B1 LEU 90 HB2 -0.00 0.10 0.06 -0.04 1.64 1.76 2wh0B1 LEU 90 HB3 -0.04 0.12 0.14 -0.04 1.64 1.82 2wh0B1 LEU 90 HG -0.05 -0.08 -0.01 -0.04 1.64 1.46 2wh0B1 LEU 90 HD13 -0.19 -0.00 -0.17 -0.04 0.93 0.53 2wh0B1 LEU 90 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.55 2wh0B1 ARG 91 H 0.01 0.85 0.01 -0.55 8.46 8.78 2wh0B1 ARG 91 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 2wh0B1 ARG 91 HB2 0.01 0.09 0.16 -0.04 1.90 2.11 2wh0B1 ARG 91 HB3 0.00 -0.07 -0.01 -0.04 1.80 1.68 2wh0B1 ARG 91 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 2wh0B1 ARG 91 HG3 -0.00 0.27 0.06 -0.04 1.67 1.95 2wh0B1 ARG 91 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.15 2wh0B1 ARG 91 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.11 2wh0B1 ASP 92 H 0.02 0.67 -0.10 -0.55 8.40 8.44 2wh0B1 ASP 92 HA 0.00 -0.02 0.42 -0.75 4.63 4.28 2wh0B1 ASP 92 HB2 0.03 0.15 0.20 -0.04 2.71 3.05 2wh0B1 ASP 92 HB3 0.02 -0.06 -0.01 -0.04 2.70 2.61 2wh0B1 ILE 93 H 0.04 0.66 -0.06 -0.55 8.25 8.33 2wh0B1 ILE 93 HA 0.08 -0.04 0.48 -0.75 4.18 3.95 2wh0B1 ILE 93 HB 0.08 0.28 0.22 -0.04 1.89 2.43 2wh0B1 ILE 93 HG12 0.13 -0.10 -0.01 -0.04 1.49 1.47 2wh0B1 ILE 93 HG13 0.07 0.03 0.09 -0.04 1.21 1.35 2wh0B1 ILE 93 HG23 0.21 -0.04 -0.15 -0.04 0.93 0.90 2wh0B1 ILE 93 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 2wh0B1 CYS 94 H 0.04 0.68 -0.07 -0.55 8.50 8.60 2wh0B1 CYS 94 HA 0.04 -0.07 0.42 -0.75 4.58 4.23 2wh0B1 CYS 94 HB2 0.00 0.12 0.18 -0.04 2.97 3.24 2wh0B1 CYS 94 HB3 -0.04 -0.05 -0.05 -0.04 2.97 2.80 2wh0B1 ASN 95 H -0.05 0.95 0.01 -0.55 8.53 8.90 2wh0B1 ASN 95 HA -0.12 -0.02 0.39 -0.75 4.76 4.24 2wh0B1 ASN 95 HB2 -0.03 0.07 0.15 -0.04 2.88 3.03 2wh0B1 ASN 95 HB3 -0.04 -0.06 -0.01 -0.04 2.79 2.64 2wh0B1 ASN 95 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 2wh0B1 ASN 95 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.59 2wh0B1 ASP 96 H -0.07 0.79 -0.08 -0.55 8.40 8.50 2wh0B1 ASP 96 HA -0.07 0.00 0.52 -0.75 4.63 4.33 2wh0B1 ASP 96 HB2 -0.05 0.21 0.27 -0.04 2.71 3.09 2wh0B1 ASP 96 HB3 -0.09 -0.08 -0.01 -0.04 2.70 2.48 2wh0B1 VAL 97 H -0.33 0.66 -0.01 -0.55 8.24 8.01 2wh0B1 VAL 97 HA -0.57 -0.03 0.37 -0.75 4.13 3.15 2wh0B1 VAL 97 HB -0.67 0.13 0.21 -0.04 2.12 1.74 2wh0B1 VAL 97 HG13 -1.02 -0.02 -0.20 -0.04 0.97 -0.31 2wh0B1 VAL 97 HG23 -1.15 0.01 0.04 -0.04 0.95 -0.19 2wh0B1 LEU 98 H -0.29 0.81 -0.01 -0.55 8.37 8.33 2wh0B1 LEU 98 HA -0.20 -0.02 0.37 -0.75 4.35 3.74 2wh0B1 LEU 98 HB2 -0.25 0.13 0.08 -0.04 1.64 1.55 2wh0B1 LEU 98 HB3 -0.25 -0.04 0.01 -0.04 1.64 1.32 2wh0B1 LEU 98 HG -0.30 0.01 0.06 -0.04 1.64 1.37 2wh0B1 LEU 98 HD13 -0.79 -0.01 -0.23 -0.04 0.93 -0.15 2wh0B1 LEU 98 HD23 -0.33 -0.02 0.04 -0.04 0.89 0.55 2wh0B1 SER 99 H -0.14 0.42 -0.54 -0.55 8.46 7.65 2wh0B1 SER 99 HA -0.06 0.04 0.60 -0.75 4.49 4.31 2wh0B1 SER 99 HB2 -0.05 0.04 0.12 -0.04 3.95 4.02 2wh0B1 SER 99 HB3 -0.06 0.20 0.25 -0.04 3.93 4.28 2wh0B1 LEU 100 H -0.09 0.62 0.10 -0.55 8.37 8.46 2wh0B1 LEU 100 HA 0.18 0.05 0.45 -0.75 4.35 4.27 2wh0B1 LEU 100 HB2 -0.13 0.20 0.20 -0.04 1.64 1.87 2wh0B1 LEU 100 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.51 2wh0B1 LEU 100 HG -0.07 0.19 0.07 -0.04 1.64 1.79 2wh0B1 LEU 100 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.78 2wh0B1 LEU 100 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 2wh0B1 LEU 101 H -0.10 0.46 -0.43 -0.55 8.37 7.76 2wh0B1 LEU 101 HA -0.11 -0.13 0.38 -0.75 4.35 3.74 2wh0B1 LEU 101 HB2 -0.12 0.23 0.14 -0.04 1.64 1.84 2wh0B1 LEU 101 HB3 -0.06 0.15 0.00 -0.04 1.64 1.69 2wh0B1 LEU 101 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 2wh0B1 LEU 101 HD13 0.07 -0.04 0.01 -0.04 0.93 0.93 2wh0B1 LEU 101 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 2wh0B1 GLU 102 H -0.06 0.34 -0.17 -0.55 8.60 8.17 2wh0B1 GLU 102 HA -0.06 0.05 0.60 -0.75 4.29 4.12 2wh0B1 GLU 102 HB2 -0.05 0.06 0.22 -0.04 2.09 2.27 2wh0B1 GLU 102 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.88 2wh0B1 GLU 102 HG2 -0.02 0.14 0.08 -0.04 2.34 2.51 2wh0B1 GLU 102 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2wh0B1 LYS 103 H -0.09 0.53 -0.11 -0.55 8.42 8.19 2wh0B1 LYS 103 HA -0.26 0.12 0.56 -0.75 4.32 3.99 2wh0B1 LYS 103 HB2 -0.22 0.03 0.04 -0.04 1.87 1.68 2wh0B1 LYS 103 HB3 -0.66 -0.03 0.05 -0.04 1.79 1.11 2wh0B1 LYS 103 HG2 -0.11 -0.00 0.01 -0.04 1.46 1.32 2wh0B1 LYS 103 HG3 -0.10 -0.06 -0.03 -0.04 1.46 1.24 2wh0B1 LYS 103 HD2 -0.11 -0.04 -0.02 -0.04 1.69 1.48 2wh0B1 LYS 103 HD3 -0.22 0.01 0.01 -0.04 1.68 1.44 2wh0B1 LYS 103 HE2 -0.15 0.12 -0.15 -0.04 2.99 2.77 2wh0B1 LYS 103 HE3 -0.09 -0.05 -0.17 -0.04 2.99 2.63 2wh0B1 PHE 104 H -0.04 0.19 -0.16 -0.55 8.34 7.78 2wh0B1 PHE 104 HA -0.07 0.23 0.98 -0.75 4.62 5.00 2wh0B1 PHE 104 HB2 -0.09 0.05 0.08 -0.04 3.15 3.15 2wh0B1 PHE 104 HB3 -0.08 0.00 -0.09 -0.04 3.06 2.85 2wh0B1 PHE 104 HD2 -0.05 -0.04 -0.03 -0.04 7.28 7.12 2wh0B1 PHE 104 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 2wh0B1 PHE 104 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2wh0B1 LEU 105 H -0.07 0.37 0.19 -0.55 8.37 8.32 2wh0B1 LEU 105 HA -0.35 0.04 0.32 -0.75 4.35 3.61 2wh0B1 LEU 105 HB2 -0.42 -0.01 0.17 -0.04 1.64 1.33 2wh0B1 LEU 105 HB3 -1.83 -0.05 -0.00 -0.04 1.64 -0.28 2wh0B1 LEU 105 HG -0.11 0.08 -0.08 -0.04 1.64 1.50 2wh0B1 LEU 105 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2wh0B1 LEU 105 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.66 2wh0B1 ILE 106 H -0.18 0.46 0.15 -0.55 8.25 8.13 2wh0B1 ILE 106 HA -0.00 -0.04 0.42 -0.75 4.18 3.80 2wh0B1 ILE 106 HB -0.05 0.20 0.16 -0.04 1.89 2.16 2wh0B1 ILE 106 HG12 0.10 -0.13 -0.05 -0.04 1.49 1.37 2wh0B1 ILE 106 HG13 -0.04 -0.00 0.11 -0.04 1.21 1.24 2wh0B1 ILE 106 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2wh0B1 ILE 106 HD13 0.00 0.00 -0.11 -0.04 0.88 0.73 2wh0B1 PRO 107 HA -0.03 0.01 0.33 -0.51 4.44 4.24 2wh0B1 PRO 107 HB2 -0.06 0.09 -0.18 -0.04 2.28 2.08 2wh0B1 PRO 107 HB3 -0.07 -0.01 -0.04 -0.04 2.02 1.86 2wh0B1 PRO 107 HG2 -0.14 -0.01 -0.63 -0.04 2.03 1.21 2wh0B1 PRO 107 HG3 -0.09 0.11 -0.01 -0.04 2.03 1.99 2wh0B1 PRO 107 HD2 -0.09 -0.14 -0.48 -0.04 3.68 2.92 2wh0B1 PRO 107 HD3 -0.07 0.15 0.04 -0.04 3.65 3.73 2wh0B1 ASN 108 H -0.04 0.34 -0.55 -0.55 8.53 7.74 2wh0B1 ASN 108 HA 0.00 0.12 0.50 -0.75 4.76 4.63 2wh0B1 ASN 108 HB2 0.00 0.13 0.06 -0.04 2.88 3.03 2wh0B1 ASN 108 HB3 0.02 -0.19 0.16 -0.04 2.79 2.74 2wh0B1 ASN 108 HD21 0.06 0.01 0.09 -0.04 7.03 7.15 2wh0B1 ASN 108 HD22 0.04 -0.20 0.12 -0.04 7.74 7.66 2wh0B1 ALA 109 H 0.01 0.52 -0.36 -0.55 8.40 8.03 2wh0B1 ALA 109 HA 0.11 -0.10 0.53 -0.75 4.34 4.12 2wh0B1 ALA 109 HB3 0.16 -0.00 0.05 -0.04 1.41 1.58 2wh0B1 SER 110 H 0.05 0.19 0.30 -0.55 8.46 8.46 2wh0B1 SER 110 HA 0.03 0.18 0.38 -0.75 4.49 4.32 2wh0B1 SER 110 HB2 0.02 -0.02 0.18 -0.04 3.95 4.08 2wh0B1 SER 110 HB3 0.02 0.12 0.13 -0.04 3.93 4.16 2wh0B1 GLN 111 H 0.06 0.05 -0.56 -0.55 8.47 7.48 2wh0B1 GLN 111 HA 0.02 0.30 0.97 -0.75 4.36 4.89 2wh0B1 GLN 111 HB2 0.04 -0.21 -0.02 -0.04 2.15 1.91 2wh0B1 GLN 111 HB3 0.02 -0.06 0.10 -0.04 2.02 2.04 2wh0B1 GLN 111 HG2 0.03 0.18 -0.42 -0.04 2.40 2.14 2wh0B1 GLN 111 HG3 0.03 0.00 -0.08 -0.04 2.39 2.30 2wh0B1 GLN 111 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2wh0B1 GLN 111 HE22 0.02 0.05 -0.03 -0.04 7.69 7.69 2wh0B1 ALA 112 H 0.02 0.21 0.17 -0.55 8.40 8.25 2wh0B1 ALA 112 HA 0.02 0.19 0.51 -0.75 4.34 4.30 2wh0B1 ALA 112 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2wh0B1 GLU 113 H 0.01 0.12 0.01 -0.55 8.60 8.19 2wh0B1 GLU 113 HA -0.05 0.11 0.33 -0.75 4.29 3.92 2wh0B1 GLU 113 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 2wh0B1 GLU 113 HB3 0.01 -0.04 0.03 -0.04 1.99 1.96 2wh0B1 GLU 113 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.28 2wh0B1 GLU 113 HG3 0.12 0.03 0.01 -0.04 2.34 2.45 2wh0B1 SER 114 H 0.03 0.02 -0.41 -0.55 8.46 7.55 2wh0B1 SER 114 HA -0.06 0.04 0.37 -0.75 4.49 4.08 2wh0B1 SER 114 HB2 0.09 -0.01 0.02 -0.04 3.95 4.01 2wh0B1 SER 114 HB3 0.25 0.11 -0.04 -0.04 3.93 4.20 2wh0B1 LYS 115 H 0.08 0.54 -0.15 -0.55 8.42 8.34 2wh0B1 LYS 115 HA 0.15 0.06 0.48 -0.75 4.32 4.26 2wh0B1 LYS 115 HB2 0.05 0.23 0.24 -0.04 1.87 2.35 2wh0B1 LYS 115 HB3 0.04 -0.01 0.08 -0.04 1.79 1.86 2wh0B1 LYS 115 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 2wh0B1 LYS 115 HG3 0.04 -0.07 0.01 -0.04 1.46 1.40 2wh0B1 LYS 115 HD2 0.08 -0.08 0.11 -0.04 1.69 1.76 2wh0B1 LYS 115 HD3 0.05 0.17 0.07 -0.04 1.68 1.93 2wh0B1 LYS 115 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 2wh0B1 LYS 115 HE3 0.02 -0.11 -0.02 -0.04 2.99 2.85 2wh0B1 VAL 116 H 0.03 0.66 -0.14 -0.55 8.24 8.24 2wh0B1 VAL 116 HA 0.01 0.02 0.39 -0.75 4.13 3.80 2wh0B1 VAL 116 HB -0.01 0.07 0.09 -0.04 2.12 2.23 2wh0B1 VAL 116 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.68 2wh0B1 VAL 116 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 2wh0B1 PHE 117 H 0.10 0.47 -0.17 -0.55 8.34 8.19 2wh0B1 PHE 117 HA -0.07 0.02 0.43 -0.75 4.62 4.24 2wh0B1 PHE 117 HB2 -0.15 0.01 0.08 -0.04 3.15 3.04 2wh0B1 PHE 117 HB3 -0.43 0.05 0.14 -0.04 3.06 2.78 2wh0B1 PHE 117 HD2 -0.39 0.01 -0.17 -0.04 7.28 6.68 2wh0B1 PHE 117 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 2wh0B1 PHE 117 HZ 0.01 0.01 -0.04 -0.04 7.32 7.27 2wh0B1 TYR 118 H 0.12 0.67 -0.08 -0.55 8.29 8.45 2wh0B1 TYR 118 HA 0.12 0.01 0.39 -0.75 4.56 4.31 2wh0B1 TYR 118 HB2 0.07 0.17 0.10 -0.04 3.06 3.36 2wh0B1 TYR 118 HB3 0.05 -0.05 -0.00 -0.04 2.98 2.94 2wh0B1 TYR 118 HD2 0.13 0.05 -0.10 -0.04 7.15 7.19 2wh0B1 TYR 118 HE2 0.09 -0.03 -0.05 -0.04 6.85 6.82 2wh0B1 LEU 119 H 0.09 0.59 -0.07 -0.55 8.37 8.43 2wh0B1 LEU 119 HA -0.01 0.03 0.52 -0.75 4.35 4.13 2wh0B1 LEU 119 HB2 0.01 0.16 0.12 -0.04 1.64 1.88 2wh0B1 LEU 119 HB3 -0.05 0.09 -0.00 -0.04 1.64 1.63 2wh0B1 LYS 120 H -0.06 0.50 -0.27 -0.55 8.42 8.03 2wh0B1 LYS 120 HA -0.02 0.04 0.49 -0.75 4.32 4.07 2wh0B1 LYS 120 HB2 -0.04 0.07 0.13 -0.04 1.87 1.99 2wh0B1 LYS 120 HB3 -0.21 0.13 0.21 -0.04 1.79 1.88 2wh0B1 LYS 120 HG2 -0.04 -0.04 -0.32 -0.04 1.46 1.02 2wh0B1 LYS 120 HG3 0.07 -0.03 -0.01 -0.04 1.46 1.45 2wh0B1 LYS 120 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.46 2wh0B1 LYS 120 HD3 -0.27 0.01 -0.02 -0.04 1.68 1.36 2wh0B1 LYS 120 HE2 0.00 0.09 -0.18 -0.04 2.99 2.86 2wh0B1 LYS 120 HE3 -0.05 -0.06 -0.16 -0.04 2.99 2.68 2wh0B1 MET 121 H -0.20 0.62 -0.04 -0.55 8.47 8.31 2wh0B1 MET 121 HA -0.00 -0.04 0.38 -0.75 4.52 4.11 2wh0B1 MET 121 HB2 -0.17 0.12 0.17 -0.04 2.15 2.22 2wh0B1 MET 121 HB3 0.08 0.19 0.14 -0.04 2.03 2.40 2wh0B1 MET 121 HG2 0.15 -0.03 -0.09 -0.04 2.63 2.62 2wh0B1 MET 121 HG3 0.26 -0.04 0.05 -0.04 2.56 2.78 2wh0B1 MET 121 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.06 2wh0B1 LYS 122 H -0.04 0.51 -0.33 -0.55 8.42 8.01 2wh0B1 LYS 122 HA -0.03 -0.03 0.45 -0.75 4.32 3.95 2wh0B1 LYS 122 HB2 -0.01 0.04 0.10 -0.04 1.87 1.97 2wh0B1 LYS 122 HB3 -0.07 0.10 0.16 -0.04 1.79 1.94 2wh0B1 LYS 122 HG2 0.15 0.01 -0.16 -0.04 1.46 1.41 2wh0B1 LYS 122 HG3 0.06 -0.06 0.04 -0.04 1.46 1.47 2wh0B1 LYS 122 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2wh0B1 LYS 122 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 2wh0B1 LYS 122 HE2 0.01 0.06 -0.02 -0.04 2.99 3.00 2wh0B1 LYS 122 HE3 0.25 -0.03 -0.02 -0.04 2.99 3.15 2wh0B1 GLY 123 H -0.36 0.65 -0.09 -0.55 8.43 8.08 2wh0B1 GLY 123 HA2 -0.66 -0.02 0.57 -0.51 4.01 3.39 2wh0B1 GLY 123 HA3 -1.71 0.05 0.33 -0.51 4.01 2.16 2wh0B1 ASP 124 H -0.29 0.64 -0.24 -0.55 8.40 7.96 2wh0B1 ASP 124 HA -0.24 0.02 0.40 -0.75 4.63 4.05 2wh0B1 ASP 124 HB2 -0.11 0.23 0.24 -0.04 2.71 3.03 2wh0B1 ASP 124 HB3 -0.48 -0.07 -0.02 -0.04 2.70 2.09 2wh0B1 TYR 125 H -0.03 0.69 0.04 -0.55 8.29 8.43 2wh0B1 TYR 125 HA -0.26 -0.03 0.39 -0.75 4.56 3.90 2wh0B1 TYR 125 HB2 -0.20 0.11 0.14 -0.04 3.06 3.07 2wh0B1 TYR 125 HB3 -0.17 -0.03 0.08 -0.04 2.98 2.82 2wh0B1 TYR 125 HD2 0.02 0.21 0.06 -0.04 7.15 7.40 2wh0B1 TYR 125 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.85 2wh0B1 TYR 126 H -0.09 0.63 -0.18 -0.55 8.29 8.09 2wh0B1 TYR 126 HA -0.06 0.01 0.60 -0.75 4.56 4.36 2wh0B1 TYR 126 HB2 -0.22 0.17 0.06 -0.04 3.06 3.03 2wh0B1 TYR 126 HB3 -0.12 -0.00 0.01 -0.04 2.98 2.82 2wh0B1 TYR 126 HD2 -0.10 0.05 -0.03 -0.04 7.15 7.02 2wh0B1 TYR 126 HE2 -0.06 -0.01 -0.03 -0.04 6.85 6.70 2wh0B1 ARG 127 H -0.23 0.42 -0.50 -0.55 8.46 7.59 2wh0B1 ARG 127 HA 0.10 0.05 0.70 -0.75 4.34 4.43 2wh0B1 ARG 127 HB2 0.14 0.04 0.15 -0.04 1.90 2.19 2wh0B1 ARG 127 HB3 -0.34 0.30 0.31 -0.04 1.80 2.02 2wh0B1 ARG 127 HG2 0.05 -0.02 -0.21 -0.04 1.67 1.45 2wh0B1 ARG 127 HG3 0.13 -0.04 -0.01 -0.04 1.67 1.71 2wh0B1 ARG 127 HD2 0.16 -0.03 -0.12 -0.04 3.22 3.20 2wh0B1 ARG 127 HD3 0.36 -0.05 0.01 -0.04 3.22 3.50 2wh0B1 TYR 128 H -0.57 0.48 0.09 -0.55 8.29 7.73 2wh0B1 TYR 128 HA -0.13 0.04 0.39 -0.75 4.56 4.12 2wh0B1 TYR 128 HB2 -0.11 0.09 0.09 -0.04 3.06 3.09 2wh0B1 TYR 128 HB3 -0.14 -0.04 0.03 -0.04 2.98 2.79 2wh0B1 TYR 128 HD2 -0.41 -0.02 -0.06 -0.04 7.15 6.62 2wh0B1 TYR 128 HE2 -0.63 -0.02 -0.08 -0.04 6.85 6.08 2wh0B1 LEU 129 H 0.00 0.43 -0.34 -0.55 8.37 7.91 2wh0B1 LEU 129 HA -0.04 0.05 0.52 -0.75 4.35 4.13 2wh0B1 LEU 129 HB2 0.04 0.08 0.08 -0.04 1.64 1.80 2wh0B1 LEU 129 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.52 2wh0B1 LEU 129 HG -0.02 0.08 0.01 -0.04 1.64 1.66 2wh0B1 LEU 129 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 2wh0B1 LEU 129 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 2wh0B1 ALA 130 H 0.03 0.32 -0.42 -0.55 8.40 7.78 2wh0B1 ALA 130 HA 0.01 -0.06 0.45 -0.75 4.34 3.99 2wh0B1 ALA 130 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 2wh0B1 GLU 131 H -0.07 0.33 -0.43 -0.55 8.60 7.89 2wh0B1 GLU 131 HA -0.09 0.09 0.41 -0.75 4.29 3.93 2wh0B1 GLU 131 HB2 -0.23 0.17 0.09 -0.04 2.09 2.09 2wh0B1 GLU 131 HB3 -0.36 -0.06 -0.01 -0.04 1.99 1.52 2wh0B1 GLU 131 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2wh0B1 GLU 131 HG3 0.02 0.21 -0.08 -0.04 2.34 2.45 2wh0B1 VAL 132 H -0.23 0.21 -0.41 -0.55 8.24 7.26 2wh0B1 VAL 132 HA -0.29 0.21 0.88 -0.75 4.13 4.17 2wh0B1 VAL 132 HB -0.29 -0.08 0.11 -0.04 2.12 1.82 2wh0B1 VAL 132 HG13 -1.59 0.01 -0.13 -0.04 0.97 -0.79 2wh0B1 VAL 132 HG23 -0.17 0.00 -0.07 -0.04 0.95 0.67 2wh0B1 ALA 133 H -0.05 0.20 -0.20 -0.55 8.40 7.80 2wh0B1 ALA 133 HA 0.02 0.03 0.65 -0.75 4.34 4.28 2wh0B1 ALA 133 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 2wh0B1 ALA 134 H 0.04 0.09 0.08 -0.55 8.40 8.06 2wh0B1 ALA 134 HA 0.05 0.26 0.94 -0.75 4.34 4.84 2wh0B1 ALA 134 HB3 0.06 0.03 -0.03 -0.04 1.41 1.42 2wh0B1 GLY 135 H 0.02 0.28 0.09 -0.55 8.43 8.27 2wh0B1 GLY 135 HA2 0.01 0.10 0.36 -0.51 4.01 3.97 2wh0B1 GLY 135 HA3 0.02 0.02 0.36 -0.51 4.01 3.89 2wh0B1 ASP 136 H 0.01 0.17 0.29 -0.55 8.40 8.33 2wh0B1 ASP 136 HA 0.01 0.05 0.29 -0.75 4.63 4.23 2wh0B1 ASP 137 H 0.02 0.20 0.08 -0.55 8.40 8.15 2wh0B1 ASP 137 HA 0.01 0.05 0.36 -0.75 4.63 4.30 2wh0B1 LYS 138 H 0.02 0.21 -0.95 -0.55 8.42 7.15 2wh0B1 LYS 138 HA 0.02 -0.01 0.09 -0.75 4.32 3.67 2wh0B1 LYS 138 HB2 0.02 -0.01 -0.40 -0.04 1.87 1.43 2wh0B1 LYS 138 HB3 0.01 0.24 -0.24 -0.04 1.79 1.76 2wh0B1 LYS 138 HG2 -0.00 0.01 -0.27 -0.04 1.46 1.16 2wh0B1 LYS 138 HG3 0.00 -0.10 -0.15 -0.04 1.46 1.17 2wh0B1 LYS 138 HD2 0.01 0.20 -0.05 -0.04 1.69 1.81 2wh0B1 LYS 138 HD3 0.00 -0.13 -0.02 -0.04 1.68 1.50 2wh0B1 LYS 138 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2wh0B1 LYS 138 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 2wh0B1 LYS 139 H 0.00 0.45 -0.14 -0.55 8.42 8.19 2wh0B1 LYS 139 HA -0.00 0.07 0.40 -0.75 4.32 4.04 2wh0B1 LYS 139 HB2 -0.00 0.04 0.11 -0.04 1.87 1.98 2wh0B1 LYS 139 HB3 -0.00 0.04 0.12 -0.04 1.79 1.91 2wh0B1 LYS 139 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 2wh0B1 LYS 139 HG3 -0.01 -0.03 -0.22 -0.04 1.46 1.16 2wh0B1 LYS 139 HD2 -0.00 -0.03 0.10 -0.04 1.69 1.71 2wh0B1 LYS 139 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2wh0B1 LYS 139 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2wh0B1 LYS 139 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2wh0B1 GLY 140 H -0.00 0.28 -0.12 -0.55 8.43 8.05 2wh0B1 GLY 140 HA2 -0.04 0.06 0.40 -0.51 4.01 3.93 2wh0B1 GLY 140 HA3 -0.03 0.06 0.28 -0.51 4.01 3.82 2wh0B1 ILE 141 H 0.00 0.33 -0.18 -0.55 8.25 7.86 2wh0B1 ILE 141 HA -0.01 0.04 0.56 -0.75 4.18 4.01 2wh0B1 ILE 141 HB 0.04 0.10 0.08 -0.04 1.89 2.06 2wh0B1 ILE 141 HG23 0.13 -0.00 -0.26 -0.04 0.93 0.75 2wh0B1 VAL 142 H 0.03 0.62 -0.03 -0.55 8.24 8.31 2wh0B1 VAL 142 HA 0.18 0.04 0.42 -0.75 4.13 4.01 2wh0B1 VAL 142 HB 0.03 0.15 0.16 -0.04 2.12 2.42 2wh0B1 VAL 142 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 2wh0B1 VAL 142 HG23 0.01 0.05 0.06 -0.04 0.95 1.04 2wh0B1 ASP 143 H -0.01 0.36 -0.34 -0.55 8.40 7.86 2wh0B1 ASP 143 HA 0.01 0.02 0.48 -0.75 4.63 4.39 2wh0B1 ASP 143 HB2 -0.06 0.09 0.12 -0.04 2.71 2.81 2wh0B1 ASP 143 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.58 2wh0B1 GLN 144 H -0.21 0.44 -0.23 -0.55 8.47 7.92 2wh0B1 GLN 144 HA -0.34 0.02 0.50 -0.75 4.36 3.78 2wh0B1 GLN 144 HB2 -0.86 0.11 0.23 -0.04 2.15 1.60 2wh0B1 GLN 144 HB3 -1.61 -0.06 0.03 -0.04 2.02 0.34 2wh0B1 GLN 144 HG2 -0.26 0.10 0.09 -0.04 2.40 2.28 2wh0B1 GLN 144 HG3 -0.37 -0.05 0.02 -0.04 2.39 1.94 2wh0B1 GLN 144 HE21 -0.12 -0.02 -0.02 -0.04 6.97 6.78 2wh0B1 GLN 144 HE22 -0.14 0.00 -0.03 -0.04 7.69 7.49 2wh0B1 SER 145 H -0.21 0.53 -0.20 -0.55 8.46 8.03 2wh0B1 SER 145 HA -0.33 0.04 0.59 -0.75 4.49 4.04 2wh0B1 SER 145 HB2 -0.01 -0.02 -0.22 -0.04 3.95 3.66 2wh0B1 SER 145 HB3 -0.06 0.09 0.09 -0.04 3.93 4.01 2wh0B1 GLN 146 H -0.24 0.69 0.01 -0.55 8.47 8.39 2wh0B1 GLN 146 HA -0.58 -0.02 0.37 -0.75 4.36 3.38 2wh0B1 GLN 146 HB2 0.18 0.29 0.20 -0.04 2.15 2.79 2wh0B1 GLN 146 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 2wh0B1 GLN 146 HG2 0.15 -0.06 -0.05 -0.04 2.40 2.41 2wh0B1 GLN 146 HG3 0.37 -0.02 0.02 -0.04 2.39 2.72 2wh0B1 GLN 146 HE21 0.16 0.00 -0.03 -0.04 6.97 7.06 2wh0B1 GLN 146 HE22 0.23 -0.03 -0.03 -0.04 7.69 7.81 2wh0B1 GLN 147 H -0.17 0.68 -0.26 -0.55 8.47 8.17 2wh0B1 GLN 147 HA -0.07 -0.02 0.37 -0.75 4.36 3.89 2wh0B1 GLN 147 HB2 -0.11 0.35 0.17 -0.04 2.15 2.51 2wh0B1 GLN 147 HB3 -0.13 0.02 -0.03 -0.04 2.02 1.84 2wh0B1 ALA 148 H -0.28 0.40 -0.36 -0.55 8.40 7.62 2wh0B1 ALA 148 HA -0.15 0.01 0.61 -0.75 4.34 4.06 2wh0B1 ALA 148 HB3 -0.26 0.04 0.12 -0.04 1.41 1.27 2wh0B1 TYR 149 H -0.50 0.77 0.06 -0.55 8.29 8.07 2wh0B1 TYR 149 HA -0.45 0.00 0.44 -0.75 4.56 3.80 2wh0B1 TYR 149 HB2 -0.97 0.15 0.15 -0.04 3.06 2.35 2wh0B1 TYR 149 HB3 -2.34 -0.06 -0.03 -0.04 2.98 0.50 2wh0B1 TYR 149 HD2 -0.70 -0.03 -0.08 -0.04 7.15 6.30 2wh0B1 TYR 149 HE2 -0.19 -0.01 -0.10 -0.04 6.85 6.50 2wh0B1 GLN 150 H -0.25 0.52 -0.27 -0.55 8.47 7.93 2wh0B1 GLN 150 HA -0.05 0.00 0.29 -0.75 4.36 3.86 2wh0B1 GLN 150 HB2 0.07 0.12 0.09 -0.04 2.15 2.39 2wh0B1 GLN 150 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 2wh0B1 GLN 150 HG2 0.12 0.00 -0.03 -0.04 2.40 2.45 2wh0B1 GLN 150 HG3 0.10 -0.03 -0.17 -0.04 2.39 2.26 2wh0B1 GLN 150 HE21 0.48 0.01 0.00 -0.04 6.97 7.42 2wh0B1 GLN 150 HE22 0.25 -0.07 0.04 -0.04 7.69 7.87 2wh0B1 GLU 151 H -0.06 0.49 -0.08 -0.55 8.60 8.40 2wh0B1 GLU 151 HA 0.02 0.01 0.46 -0.75 4.29 4.03 2wh0B1 GLU 151 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 2wh0B1 GLU 151 HB3 -0.04 0.09 0.12 -0.04 1.99 2.12 2wh0B1 GLU 151 HG2 -0.00 -0.03 -0.18 -0.04 2.34 2.08 2wh0B1 GLU 151 HG3 0.00 -0.05 0.05 -0.04 2.34 2.31 2wh0B1 ALA 152 H -0.05 0.52 -0.31 -0.55 8.40 8.00 2wh0B1 ALA 152 HA 0.00 -0.04 0.40 -0.75 4.34 3.95 2wh0B1 ALA 152 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 2wh0B1 PHE 153 H 0.12 0.41 -0.41 -0.55 8.34 7.91 2wh0B1 PHE 153 HA 0.02 0.01 0.44 -0.75 4.62 4.33 2wh0B1 PHE 153 HB2 -0.05 0.17 0.09 -0.04 3.15 3.32 2wh0B1 PHE 153 HB3 0.08 0.08 0.18 -0.04 3.06 3.36 2wh0B1 PHE 153 HD2 0.16 0.01 -0.08 -0.04 7.28 7.33 2wh0B1 PHE 153 HE2 0.13 -0.01 -0.05 -0.04 7.38 7.41 2wh0B1 PHE 153 HZ 0.10 0.01 -0.04 -0.04 7.32 7.35 2wh0B1 GLU 154 H 0.15 0.56 0.05 -0.55 8.60 8.82 2wh0B1 GLU 154 HA -0.06 0.03 0.44 -0.75 4.29 3.94 2wh0B1 GLU 154 HB2 0.07 0.14 0.18 -0.04 2.09 2.43 2wh0B1 GLU 154 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.93 2wh0B1 GLU 154 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 2wh0B1 GLU 154 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 2wh0B1 ILE 155 H 0.00 0.48 -0.27 -0.55 8.25 7.91 2wh0B1 ILE 155 HA -0.02 0.07 0.51 -0.75 4.18 3.99 2wh0B1 ILE 155 HB -0.01 0.07 0.03 -0.04 1.89 1.94 2wh0B1 ILE 155 HG12 -0.00 -0.05 -0.00 -0.04 1.49 1.39 2wh0B1 ILE 155 HG13 0.00 0.44 0.09 -0.04 1.21 1.71 2wh0B1 ILE 155 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.82 2wh0B1 ILE 155 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 2wh0B1 SER 156 H -0.05 0.46 -0.26 -0.55 8.46 8.06 2wh0B1 SER 156 HA -0.08 -0.06 0.53 -0.75 4.49 4.12 2wh0B1 SER 156 HB2 -0.07 -0.14 0.02 -0.04 3.95 3.72 2wh0B1 SER 156 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 2wh0B1 LYS 157 H -0.21 0.67 -0.05 -0.55 8.42 8.27 2wh0B1 LYS 157 HA -0.16 0.03 0.37 -0.75 4.32 3.81 2wh0B1 LYS 157 HB2 -0.23 0.04 0.14 -0.04 1.87 1.79 2wh0B1 LYS 157 HB3 -0.14 -0.02 -0.05 -0.04 1.79 1.54 2wh0B1 LYS 157 HG2 -0.30 -0.02 0.00 -0.04 1.46 1.10 2wh0B1 LYS 157 HG3 -0.85 0.03 -0.03 -0.04 1.46 0.56 2wh0B1 LYS 157 HD2 -0.15 -0.01 -0.04 -0.04 1.69 1.45 2wh0B1 LYS 157 HD3 -0.12 -0.00 -0.03 -0.04 1.68 1.49 2wh0B1 LYS 157 HE2 -0.59 -0.01 -0.07 -0.04 2.99 2.27 2wh0B1 LYS 157 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.94 2wh0B1 LYS 158 H -0.07 0.32 -0.42 -0.55 8.42 7.68 2wh0B1 LYS 158 HA -0.03 0.03 0.44 -0.75 4.32 3.99 2wh0B1 LYS 158 HB2 -0.03 0.17 0.17 -0.04 1.87 2.14 2wh0B1 LYS 158 HB3 -0.03 0.00 0.19 -0.04 1.79 1.92 2wh0B1 LYS 158 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.29 2wh0B1 LYS 158 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.41 2wh0B1 GLU 159 H -0.04 0.68 0.02 -0.55 8.60 8.71 2wh0B1 GLU 159 HA -0.01 0.11 0.30 -0.75 4.29 3.93 2wh0B1 GLU 159 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 2wh0B1 GLU 159 HB3 -0.01 -0.14 0.09 -0.04 1.99 1.88 2wh0B1 GLU 159 HG2 -0.02 0.12 0.09 -0.04 2.34 2.48 2wh0B1 GLU 159 HG3 -0.01 -0.15 0.04 -0.04 2.34 2.17 2wh0B1 MET 160 H -0.04 0.62 -0.15 -0.55 8.47 8.35 2wh0B1 MET 160 HA 0.04 0.10 1.00 -0.75 4.52 4.91 2wh0B1 MET 160 HB2 -0.07 0.15 0.05 -0.04 2.15 2.24 2wh0B1 MET 160 HB3 0.01 -0.08 0.08 -0.04 2.03 2.00 2wh0B1 MET 160 HG2 -0.15 -0.03 -0.10 -0.04 2.63 2.31 2wh0B1 MET 160 HG3 -0.11 -0.03 -0.27 -0.04 2.56 2.10 2wh0B1 MET 160 HE3 -0.30 -0.00 -0.06 -0.04 2.10 1.71 2wh0B1 GLN 161 H 0.09 0.03 0.19 -0.55 8.47 8.23 2wh0B1 GLN 161 HA 0.01 0.26 0.67 -0.75 4.36 4.54 2wh0B1 GLN 161 HB2 0.04 -0.09 0.15 -0.04 2.15 2.21 2wh0B1 GLN 161 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2wh0B1 GLN 161 HG2 0.01 0.08 0.07 -0.04 2.40 2.52 2wh0B1 GLN 161 HG3 0.02 0.02 0.06 -0.04 2.39 2.45 2wh0B1 GLN 161 HE21 0.00 0.02 0.05 -0.04 6.97 7.00 2wh0B1 GLN 161 HE22 0.00 0.03 0.03 -0.04 7.69 7.72 2wh0B1 PRO 162 HA 0.01 0.10 0.22 -0.51 4.44 4.26 2wh0B1 PRO 162 HB2 -0.01 0.01 -0.26 -0.04 2.28 1.97 2wh0B1 PRO 162 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.01 2wh0B1 PRO 162 HG2 -0.01 0.12 -0.06 -0.04 2.03 2.04 2wh0B1 PRO 162 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 2wh0B1 PRO 162 HD2 -0.01 0.08 0.12 -0.04 3.68 3.84 2wh0B1 PRO 162 HD3 -0.00 0.20 0.25 -0.04 3.65 4.06 2wh0B1 THR 163 H 0.01 0.03 -0.72 -0.55 8.28 7.05 2wh0B1 THR 163 HA -0.02 0.19 0.59 -0.75 4.39 4.39 2wh0B1 THR 163 HB -0.05 -0.07 -0.05 -0.04 4.32 4.11 2wh0B1 THR 163 HG23 -0.07 0.02 -0.12 -0.04 1.22 1.01 2wh0B1 HIS 164 H 0.12 0.67 -0.21 -0.55 8.41 8.44 2wh0B1 HIS 164 HA 0.00 0.08 0.45 -0.75 4.63 4.41 2wh0B1 HIS 164 HB2 0.00 0.15 0.19 -0.04 3.26 3.56 2wh0B1 HIS 164 HB3 0.01 -0.14 0.12 -0.04 3.20 3.15 2wh0B1 HIS 164 HD2 0.01 0.06 0.08 -0.04 6.97 7.07 2wh0B1 HIS 164 HE1 0.03 0.03 0.01 -0.04 7.75 7.78 2wh0B1 PRO 165 HA 0.07 0.12 0.26 -0.51 4.44 4.39 2wh0B1 PRO 165 HB2 0.12 0.03 0.00 -0.04 2.28 2.39 2wh0B1 PRO 165 HB3 0.05 0.00 0.02 -0.04 2.02 2.06 2wh0B1 PRO 165 HG2 -0.06 0.05 0.12 -0.04 2.03 2.09 2wh0B1 PRO 165 HG3 -0.03 0.07 0.21 -0.04 2.03 2.23 2wh0B1 PRO 165 HD2 -0.53 0.04 0.21 -0.04 3.68 3.36 2wh0B1 PRO 165 HD3 -0.21 0.22 0.31 -0.04 3.65 3.93 2wh0B1 ILE 166 H 0.73 0.07 -0.33 -0.55 8.25 8.17 2wh0B1 ILE 166 HA 0.13 0.12 0.42 -0.75 4.18 4.10 2wh0B1 ILE 166 HB -0.23 -0.00 -0.02 -0.04 1.89 1.60 2wh0B1 ILE 166 HG12 0.49 -0.04 0.01 -0.04 1.49 1.90 2wh0B1 ILE 166 HG13 0.20 0.03 -0.03 -0.04 1.21 1.37 2wh0B1 ILE 166 HG23 0.06 0.03 -0.13 -0.04 0.93 0.86 2wh0B1 ILE 166 HD13 0.25 -0.01 -0.15 -0.04 0.88 0.93 2wh0B1 ARG 167 H 0.07 0.08 -0.20 -0.55 8.46 7.86 2wh0B1 ARG 167 HA 0.01 0.07 0.41 -0.75 4.34 4.08 2wh0B1 ARG 167 HB2 -0.05 -0.03 -0.00 -0.04 1.90 1.78 2wh0B1 ARG 167 HB3 0.08 0.09 0.05 -0.04 1.80 1.97 2wh0B1 ARG 167 HG2 0.04 0.07 -0.29 -0.04 1.67 1.45 2wh0B1 ARG 167 HG3 -0.00 -0.07 -0.11 -0.04 1.67 1.45 2wh0B1 ARG 167 HD2 -0.05 0.13 -0.32 -0.04 3.22 2.94 2wh0B1 ARG 167 HD3 0.01 0.02 -0.66 -0.04 3.22 2.54 2wh0B1 LEU 168 H 0.10 0.54 -0.27 -0.55 8.37 8.19 2wh0B1 LEU 168 HA 0.09 0.09 0.38 -0.75 4.35 4.16 2wh0B1 LEU 168 HB2 0.07 0.03 -0.02 -0.04 1.64 1.68 2wh0B1 LEU 168 HB3 0.07 -0.06 -0.10 -0.04 1.64 1.50 2wh0B1 LEU 168 HG 0.05 0.13 -0.10 -0.04 1.64 1.68 2wh0B1 LEU 168 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 2wh0B1 LEU 168 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2wh0B1 GLY 169 H 0.08 0.37 -0.26 -0.55 8.43 8.07 2wh0B1 GLY 169 HA2 0.06 0.04 0.43 -0.51 4.01 4.03 2wh0B1 GLY 169 HA3 0.06 0.09 0.30 -0.51 4.01 3.94 2wh0B1 LEU 170 H 0.07 0.38 -0.34 -0.55 8.37 7.93 2wh0B1 LEU 170 HA 0.06 0.05 0.62 -0.75 4.35 4.32 2wh0B1 LEU 170 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 2wh0B1 LEU 170 HB3 0.08 0.16 0.11 -0.04 1.64 1.96 2wh0B1 LEU 170 HG 0.23 -0.00 -0.40 -0.04 1.64 1.43 2wh0B1 LEU 170 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 2wh0B1 LEU 170 HD23 0.09 -0.02 -0.30 -0.04 0.89 0.62 2wh0B1 ALA 171 H 0.16 0.44 -0.16 -0.55 8.40 8.29 2wh0B1 ALA 171 HA 0.30 0.04 0.50 -0.75 4.34 4.42 2wh0B1 ALA 171 HB3 0.23 0.04 0.07 -0.04 1.41 1.71 2wh0B1 LEU 172 H 0.11 0.74 -0.07 -0.55 8.37 8.60 2wh0B1 LEU 172 HA 0.10 0.03 0.40 -0.75 4.35 4.13 2wh0B1 LEU 172 HB2 0.06 0.06 0.08 -0.04 1.64 1.80 2wh0B1 LEU 172 HB3 0.07 0.03 0.13 -0.04 1.64 1.82 2wh0B1 LEU 172 HG 0.07 -0.03 -0.27 -0.04 1.64 1.37 2wh0B1 LEU 172 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.72 2wh0B1 LEU 172 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2wh0B1 ASN 173 H 0.06 0.46 -0.34 -0.55 8.53 8.16 2wh0B1 ASN 173 HA 0.06 0.00 0.29 -0.75 4.76 4.36 2wh0B1 ASN 173 HB2 0.02 0.11 0.19 -0.04 2.88 3.17 2wh0B1 ASN 173 HB3 0.00 -0.04 -0.04 -0.04 2.79 2.67 2wh0B1 ASN 173 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.00 2wh0B1 ASN 173 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.72 2wh0B1 PHE 174 H 0.02 0.59 -0.32 -0.55 8.34 8.08 2wh0B1 PHE 174 HA -0.83 -0.01 0.46 -0.75 4.62 3.49 2wh0B1 PHE 174 HB2 -0.28 0.22 0.14 -0.04 3.15 3.18 2wh0B1 PHE 174 HB3 -0.17 0.03 0.07 -0.04 3.06 2.95 2wh0B1 PHE 174 HD2 -0.74 -0.01 0.02 -0.04 7.28 6.50 2wh0B1 PHE 174 HE2 -0.41 -0.02 -0.04 -0.04 7.38 6.86 2wh0B1 PHE 174 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 2wh0B1 SER 175 H 0.12 0.70 -0.15 -0.55 8.46 8.58 2wh0B1 SER 175 HA 0.09 -0.04 0.53 -0.75 4.49 4.31 2wh0B1 SER 175 HB2 0.30 0.08 0.19 -0.04 3.95 4.48 2wh0B1 SER 175 HB3 0.14 -0.04 0.11 -0.04 3.93 4.10 2wh0B1 VAL 176 H 0.17 0.50 -0.19 -0.55 8.24 8.18 2wh0B1 VAL 176 HA 0.27 0.04 0.44 -0.75 4.13 4.12 2wh0B1 VAL 176 HB 0.14 0.11 0.11 -0.04 2.12 2.44 2wh0B1 VAL 176 HG13 0.18 -0.01 -0.11 -0.04 0.97 0.99 2wh0B1 VAL 176 HG23 0.22 0.10 -0.02 -0.04 0.95 1.21 2wh0B1 PHE 177 H 0.14 0.61 -0.10 -0.55 8.34 8.44 2wh0B1 PHE 177 HA -0.00 0.01 0.41 -0.75 4.62 4.27 2wh0B1 PHE 177 HB2 0.04 0.03 0.09 -0.04 3.15 3.27 2wh0B1 PHE 177 HB3 -0.17 0.16 0.19 -0.04 3.06 3.19 2wh0B1 PHE 177 HD2 -0.29 0.05 -0.04 -0.04 7.28 6.97 2wh0B1 PHE 177 HE2 -0.23 0.02 0.01 -0.04 7.38 7.13 2wh0B1 PHE 177 HZ -0.07 0.07 0.01 -0.04 7.32 7.29 2wh0B1 TYR 178 H 0.04 0.55 -0.22 -0.55 8.29 8.11 2wh0B1 TYR 178 HA -0.42 -0.02 0.43 -0.75 4.56 3.79 2wh0B1 TYR 178 HB2 -0.22 0.14 0.18 -0.04 3.06 3.12 2wh0B1 TYR 178 HB3 -0.24 -0.01 0.01 -0.04 2.98 2.69 2wh0B1 TYR 178 HD2 -0.40 0.05 -0.05 -0.04 7.15 6.72 2wh0B1 TYR 178 HE2 -0.90 -0.00 -0.06 -0.04 6.85 5.85 2wh0B1 TYR 179 H -0.08 0.66 -0.09 -0.55 8.29 8.23 2wh0B1 TYR 179 HA -0.42 -0.09 0.08 -0.75 4.56 3.36 2wh0B1 TYR 179 HB2 -1.23 0.03 0.10 -0.04 3.06 1.92 2wh0B1 TYR 179 HB3 -0.54 0.06 0.11 -0.04 2.98 2.56 2wh0B1 TYR 179 HD2 -0.69 -0.02 -0.13 -0.04 7.15 6.27 2wh0B1 TYR 179 HE2 -0.26 0.01 -0.03 -0.04 6.85 6.53 2wh0B1 GLU 180 H -0.07 0.68 -0.09 -0.55 8.60 8.58 2wh0B1 GLU 180 HA -0.11 0.18 0.72 -0.75 4.29 4.32 2wh0B1 GLU 180 HB2 0.05 0.02 -0.01 -0.04 2.09 2.11 2wh0B1 GLU 180 HB3 0.05 -0.01 0.03 -0.04 1.99 2.03 2wh0B1 GLU 180 HG2 0.35 -0.02 -0.25 -0.04 2.34 2.38 2wh0B1 GLU 180 HG3 0.21 0.01 -0.00 -0.04 2.34 2.52 2wh0B1 ILE 181 H -0.27 0.49 0.03 -0.55 8.25 7.94 2wh0B1 ILE 181 HA -0.14 0.19 0.67 -0.75 4.18 4.14 2wh0B1 ILE 181 HB -0.89 0.24 0.26 -0.04 1.89 1.46 2wh0B1 ILE 181 HG12 -0.00 -0.06 -0.02 -0.04 1.49 1.37 2wh0B1 ILE 181 HG13 0.22 -0.07 0.04 -0.04 1.21 1.37 2wh0B1 ILE 181 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.65 2wh0B1 ILE 181 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 2wh0B1 LEU 182 H -0.54 0.27 0.13 -0.55 8.37 7.68 2wh0B1 LEU 182 HA -0.18 0.24 0.81 -0.75 4.35 4.47 2wh0B1 LEU 182 HB2 -0.13 -0.01 0.15 -0.04 1.64 1.62 2wh0B1 LEU 182 HB3 -0.20 -0.01 0.01 -0.04 1.64 1.39 2wh0B1 LEU 182 HG -0.09 -0.03 -0.04 -0.04 1.64 1.44 2wh0B1 LEU 182 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2wh0B1 LEU 182 HD23 -0.71 0.03 -0.00 -0.04 0.89 0.16 2wh0B1 ASN 183 H -0.27 0.01 -0.53 -0.55 8.53 7.20 2wh0B1 ASN 183 HA -0.40 0.39 0.29 -0.75 4.76 4.29 2wh0B1 ASN 183 HB2 -0.22 0.05 -0.13 -0.04 2.88 2.54 2wh0B1 ASN 183 HB3 -0.19 -0.02 -0.13 -0.04 2.79 2.41 2wh0B1 ASN 183 HD21 -0.23 -0.05 0.04 -0.04 7.03 6.75 2wh0B1 ASN 183 HD22 -0.17 -0.03 0.03 -0.04 7.74 7.53 2wh0B1 SER 184 H -0.20 0.61 -0.23 -0.55 8.46 8.10 2wh0B1 SER 184 HA -0.16 0.21 0.84 -0.75 4.49 4.63 2wh0B1 SER 184 HB2 -0.02 0.14 -0.03 -0.04 3.95 4.01 2wh0B1 SER 184 HB3 -0.08 -0.17 0.16 -0.04 3.93 3.79 2wh0B1 PRO 185 HA -0.20 0.07 0.33 -0.51 4.44 4.13 2wh0B1 PRO 185 HB2 -0.06 0.06 -0.04 -0.04 2.28 2.20 2wh0B1 PRO 185 HB3 -0.32 0.11 0.06 -0.04 2.02 1.83 2wh0B1 PRO 185 HG2 -0.13 -0.09 0.09 -0.04 2.03 1.86 2wh0B1 PRO 185 HG3 -0.19 0.11 0.05 -0.04 2.03 1.96 2wh0B1 PRO 185 HD2 -0.20 0.25 0.08 -0.04 3.68 3.77 2wh0B1 PRO 185 HD3 -0.38 0.22 -0.29 -0.04 3.65 3.15 2wh0B1 GLU 186 H -0.10 0.17 -0.11 -0.55 8.60 8.01 2wh0B1 GLU 186 HA -0.03 0.14 0.48 -0.75 4.29 4.12 2wh0B1 GLU 186 HB2 -0.09 -0.05 0.07 -0.04 2.09 1.99 2wh0B1 GLU 186 HB3 -0.06 0.02 -0.01 -0.04 1.99 1.90 2wh0B1 GLU 186 HG2 -0.04 0.03 0.02 -0.04 2.34 2.31 2wh0B1 GLU 186 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 2wh0B1 LYS 187 H -0.18 0.11 -0.23 -0.55 8.42 7.57 2wh0B1 LYS 187 HA -0.25 0.02 0.35 -0.75 4.32 3.69 2wh0B1 LYS 187 HB2 -0.36 -0.01 0.08 -0.04 1.87 1.54 2wh0B1 LYS 187 HB3 -0.53 0.12 0.11 -0.04 1.79 1.46 2wh0B1 LYS 187 HG2 -1.21 0.03 -0.02 -0.04 1.46 0.21 2wh0B1 LYS 187 HG3 -1.67 0.01 -0.18 -0.04 1.46 -0.41 2wh0B1 LYS 187 HD2 -0.38 -0.10 0.08 -0.04 1.69 1.26 2wh0B1 LYS 187 HD3 -0.33 0.01 0.00 -0.04 1.68 1.32 2wh0B1 LYS 187 HE2 -0.33 0.03 -0.03 -0.04 2.99 2.61 2wh0B1 LYS 187 HE3 -0.63 0.01 -0.06 -0.04 2.99 2.27 2wh0B1 ALA 188 H -0.22 0.71 -0.04 -0.55 8.40 8.31 2wh0B1 ALA 188 HA -0.08 -0.04 0.47 -0.75 4.34 3.94 2wh0B1 ALA 188 HB3 -0.32 0.01 0.09 -0.04 1.41 1.15 2wh0B1 CYS 189 H -0.01 0.50 -0.38 -0.55 8.50 8.05 2wh0B1 CYS 189 HA 0.31 0.02 0.48 -0.75 4.58 4.63 2wh0B1 CYS 189 HB2 0.07 0.12 0.25 -0.04 2.97 3.37 2wh0B1 CYS 189 HB3 0.10 -0.07 0.00 -0.04 2.97 2.96 2wh0B1 SER 190 H -0.02 0.69 0.10 -0.55 8.46 8.69 2wh0B1 SER 190 HA 0.03 0.04 0.54 -0.75 4.49 4.34 2wh0B1 SER 190 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 2wh0B1 SER 190 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2wh0B1 LEU 191 H -0.07 0.79 -0.07 -0.55 8.37 8.47 2wh0B1 LEU 191 HA 0.03 0.01 0.46 -0.75 4.35 4.11 2wh0B1 LEU 191 HB2 -0.23 0.08 0.07 -0.04 1.64 1.52 2wh0B1 LEU 191 HB3 -0.05 0.04 0.12 -0.04 1.64 1.72 2wh0B1 LEU 191 HG -0.09 -0.04 0.00 -0.04 1.64 1.48 2wh0B1 LEU 191 HD13 -0.55 -0.01 -0.13 -0.04 0.93 0.20 2wh0B1 LEU 191 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.76 2wh0B1 ALA 192 H 0.12 0.70 0.00 -0.55 8.40 8.67 2wh0B1 ALA 192 HA 0.13 -0.03 0.33 -0.75 4.34 4.01 2wh0B1 ALA 192 HB3 0.19 0.02 0.10 -0.04 1.41 1.67 2wh0B1 LYS 193 H 0.09 0.56 -0.34 -0.55 8.42 8.17 2wh0B1 LYS 193 HA 0.10 0.00 0.47 -0.75 4.32 4.15 2wh0B1 LYS 193 HB2 0.05 0.08 0.12 -0.04 1.87 2.09 2wh0B1 LYS 193 HB3 0.06 0.03 0.16 -0.04 1.79 2.00 2wh0B1 LYS 193 HG2 0.10 -0.09 -0.04 -0.04 1.46 1.39 2wh0B1 LYS 193 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 2wh0B1 LYS 193 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 2wh0B1 LYS 193 HD3 0.05 -0.01 -0.07 -0.04 1.68 1.61 2wh0B1 LYS 193 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2wh0B1 LYS 193 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2wh0B1 THR 194 H 0.09 0.71 -0.08 -0.55 8.28 8.44 2wh0B1 THR 194 HA 0.08 0.00 0.59 -0.75 4.39 4.30 2wh0B1 THR 194 HB 0.10 0.21 0.25 -0.04 4.32 4.84 2wh0B1 THR 194 HG23 0.09 -0.03 -0.18 -0.04 1.22 1.07 2wh0B1 ALA 195 H 0.14 0.59 -0.16 -0.55 8.40 8.42 2wh0B1 ALA 195 HA 0.10 0.02 0.44 -0.75 4.34 4.15 2wh0B1 ALA 195 HB3 0.16 0.02 0.05 -0.04 1.41 1.59 2wh0B1 PHE 196 H 0.23 0.47 -0.22 -0.55 8.34 8.27 2wh0B1 PHE 196 HA 0.00 0.01 0.51 -0.75 4.62 4.39 2wh0B1 PHE 196 HB2 -0.01 0.08 0.11 -0.04 3.15 3.30 2wh0B1 PHE 196 HB3 0.00 0.09 0.17 -0.04 3.06 3.28 2wh0B1 PHE 196 HD2 -0.02 0.01 0.01 -0.04 7.28 7.24 2wh0B1 PHE 196 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.34 2wh0B1 PHE 196 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 2wh0B1 ASP 197 H 0.15 0.64 -0.07 -0.55 8.40 8.57 2wh0B1 ASP 197 HA -0.07 -0.00 0.32 -0.75 4.63 4.12 2wh0B1 ASP 197 HB2 0.05 0.09 0.19 -0.04 2.71 3.00 2wh0B1 ASP 197 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.61 2wh0B1 GLU 198 H 0.00 0.52 -0.24 -0.55 8.60 8.33 2wh0B1 GLU 198 HA -0.03 0.04 0.29 -0.75 4.29 3.84 2wh0B1 GLU 198 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 2wh0B1 GLU 198 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.89 2wh0B1 GLU 198 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 2wh0B1 GLU 198 HG3 0.02 0.12 0.09 -0.04 2.34 2.53 2wh0B1 ALA 199 H -0.06 0.43 -0.19 -0.55 8.40 8.04 2wh0B1 ALA 199 HA -0.06 0.03 0.51 -0.75 4.34 4.07 2wh0B1 ALA 199 HB3 -0.06 0.06 -0.11 -0.04 1.41 1.26 2wh0B1 ILE 200 H -0.26 0.68 -0.13 -0.55 8.25 7.98 2wh0B1 ILE 200 HA -0.26 -0.03 0.50 -0.75 4.18 3.64 2wh0B1 ALA 201 H -0.11 0.34 -0.49 -0.55 8.40 7.60 2wh0B1 ALA 201 HA -0.06 0.03 0.42 -0.75 4.34 3.98 2wh0B1 ALA 201 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2wh0B1 GLU 202 H -0.08 0.38 -0.82 -0.55 8.60 7.54 2wh0B1 GLU 202 HA -0.03 0.14 0.83 -0.75 4.29 4.48 2wh0B1 GLU 202 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 2wh0B1 GLU 202 HB3 -0.02 -0.10 0.13 -0.04 1.99 1.95 2wh0B1 GLU 202 HG2 -0.02 0.05 -0.13 -0.04 2.34 2.19 2wh0B1 GLU 202 HG3 -0.03 0.02 -0.54 -0.04 2.34 1.75 2wh0B1 LEU 203 H -0.06 0.34 -0.08 -0.55 8.37 8.02 2wh0B1 LEU 203 HA -0.09 0.06 0.40 -0.75 4.35 3.97 2wh0B1 ASP 204 H -0.01 0.10 -0.50 -0.55 8.40 7.44 2wh0B1 ASP 204 HA 0.03 0.06 0.24 -0.75 4.63 4.21 2wh0B1 ASP 204 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 2wh0B1 ASP 204 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 2wh0B1 THR 205 H -0.02 0.51 -0.69 -0.55 8.28 7.54 2wh0B1 THR 205 HA -0.00 0.15 0.78 -0.75 4.39 4.57 2wh0B1 THR 205 HB -0.01 -0.12 0.12 -0.04 4.32 4.27 2wh0B1 THR 205 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 2wh0B1 LEU 206 H -0.00 0.59 0.06 -0.55 8.37 8.46 2wh0B1 LEU 206 HA -0.03 -0.07 0.55 -0.75 4.35 4.05 2wh0B1 LEU 206 HB2 0.08 0.09 0.19 -0.04 1.64 1.96 2wh0B1 LEU 206 HB3 0.04 -0.10 -0.01 -0.04 1.64 1.53 2wh0B1 LEU 206 HG -0.11 0.06 0.13 -0.04 1.64 1.67 2wh0B1 LEU 206 HD13 -0.59 -0.01 0.08 -0.04 0.93 0.37 2wh0B1 LEU 206 HD23 -0.15 -0.03 -0.05 -0.04 0.89 0.62 2wh0B1 SER 207 H -0.01 0.03 0.17 -0.55 8.46 8.11 2wh0B1 SER 207 HA 0.02 0.25 0.58 -0.75 4.49 4.59 2wh0B1 GLU 208 H 0.01 0.19 0.20 -0.55 8.60 8.46 2wh0B1 GLU 208 HA 0.03 0.21 0.73 -0.75 4.29 4.51 2wh0B1 GLU 208 HB2 0.01 0.02 0.16 -0.04 2.09 2.23 2wh0B1 GLU 208 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 2wh0B1 GLU 208 HG2 -0.01 -0.01 0.13 -0.04 2.34 2.41 2wh0B1 GLU 208 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 2wh0B1 GLU 209 H 0.01 0.02 0.00 -0.55 8.60 8.08 2wh0B1 GLU 209 HA 0.01 0.21 0.56 -0.75 4.29 4.32 2wh0B1 SER 210 H 0.03 0.12 -0.43 -0.55 8.46 7.63 2wh0B1 SER 210 HA -0.01 0.23 0.95 -0.75 4.49 4.91 2wh0B1 SER 210 HB2 -0.08 0.07 0.19 -0.04 3.95 4.08 2wh0B1 SER 210 HB3 -0.09 -0.00 -0.05 -0.04 3.93 3.75 2wh0B1 TYR 211 H 0.14 0.21 -0.18 -0.55 8.29 7.91 2wh0B1 TYR 211 HA -0.01 0.12 0.25 -0.75 4.56 4.17 2wh0B1 TYR 211 HB2 -0.01 0.19 0.10 -0.04 3.06 3.31 2wh0B1 TYR 211 HB3 -0.00 -0.02 0.08 -0.04 2.98 2.99 2wh0B1 TYR 211 HD2 -0.00 0.03 -0.18 -0.04 7.15 6.96 2wh0B1 TYR 211 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 2wh0B1 LYS 212 H 0.15 0.14 -0.08 -0.55 8.42 8.07 2wh0B1 LYS 212 HA 0.15 0.14 0.34 -0.75 4.32 4.20 2wh0B1 ASP 213 H 0.04 0.06 -0.29 -0.55 8.40 7.66 2wh0B1 ASP 213 HA 0.03 0.11 0.47 -0.75 4.63 4.48 2wh0B1 ASP 213 HB2 0.02 0.02 0.14 -0.04 2.71 2.84 2wh0B1 ASP 213 HB3 0.04 0.01 0.03 -0.04 2.70 2.74 2wh0B1 SER 214 H -0.02 0.51 0.01 -0.55 8.46 8.42 2wh0B1 SER 214 HA -0.00 -0.00 0.46 -0.75 4.49 4.19 2wh0B1 THR 215 H -0.13 0.65 -0.06 -0.55 8.28 8.19 2wh0B1 THR 215 HA -0.09 0.04 0.39 -0.75 4.39 3.98 2wh0B1 THR 215 HB -0.03 -0.03 0.05 -0.04 4.32 4.26 2wh0B1 THR 215 HG23 -0.57 -0.00 0.05 -0.04 1.22 0.66 2wh0B1 LEU 216 H 0.01 0.35 -0.46 -0.55 8.37 7.72 2wh0B1 LEU 216 HA 0.02 0.05 0.56 -0.75 4.35 4.23 2wh0B1 LEU 216 HB2 0.03 0.43 0.28 -0.04 1.64 2.35 2wh0B1 LEU 216 HB3 0.03 -0.00 0.19 -0.04 1.64 1.81 2wh0B1 LEU 216 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 2wh0B1 LEU 216 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2wh0B1 LEU 216 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2wh0B1 ILE 217 H 0.02 0.59 0.05 -0.55 8.25 8.36 2wh0B1 ILE 217 HA 0.02 0.01 0.43 -0.75 4.18 3.89 2wh0B1 ILE 217 HB 0.04 0.10 0.10 -0.04 1.89 2.09 2wh0B1 ILE 217 HG12 0.04 -0.03 0.03 -0.04 1.49 1.48 2wh0B1 ILE 217 HG13 0.04 0.04 0.13 -0.04 1.21 1.37 2wh0B1 ILE 217 HG23 0.05 -0.04 -0.33 -0.04 0.93 0.57 2wh0B1 ILE 217 HD13 0.06 -0.05 -0.00 -0.04 0.88 0.85 2wh0B1 MET 218 H 0.03 0.74 -0.11 -0.55 8.47 8.58 2wh0B1 MET 218 HA 0.16 0.01 0.49 -0.75 4.52 4.42 2wh0B1 MET 218 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 2wh0B1 MET 218 HB3 0.13 -0.03 0.01 -0.04 2.03 2.08 2wh0B1 MET 218 HG2 0.02 -0.02 0.01 -0.04 2.63 2.59 2wh0B1 MET 218 HG3 -0.00 0.13 0.02 -0.04 2.56 2.67 2wh0B1 MET 218 HE3 -0.24 0.01 -0.09 -0.04 2.10 1.75 2wh0B1 GLN 219 H 0.04 0.39 -0.57 -0.55 8.47 7.79 2wh0B1 GLN 219 HA 0.03 0.02 0.64 -0.75 4.36 4.29 2wh0B1 GLN 219 HB2 0.03 0.11 0.18 -0.04 2.15 2.43 2wh0B1 GLN 219 HB3 0.01 0.17 0.20 -0.04 2.02 2.36 2wh0B1 GLN 219 HG2 0.00 -0.03 0.02 -0.04 2.40 2.36 2wh0B1 GLN 219 HG3 -0.02 -0.05 -0.01 -0.04 2.39 2.27 2wh0B1 GLN 219 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 2wh0B1 GLN 219 HE22 -0.04 -0.03 0.05 -0.04 7.69 7.62 2wh0B1 LEU 220 H -0.00 0.34 -0.08 -0.55 8.37 8.08 2wh0B1 LEU 220 HA -0.07 0.05 0.59 -0.75 4.35 4.16 2wh0B1 LEU 220 HB2 -0.00 0.09 0.20 -0.04 1.64 1.89 2wh0B1 LEU 220 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 2wh0B1 LEU 220 HG -0.01 0.12 -0.03 -0.04 1.64 1.68 2wh0B1 LEU 220 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 2wh0B1 LEU 220 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2wh0B1 LEU 221 H -0.02 0.46 -0.19 -0.55 8.37 8.07 2wh0B1 LEU 221 HA -0.14 0.05 0.57 -0.75 4.35 4.08 2wh0B1 LEU 221 HB2 0.10 0.09 0.18 -0.04 1.64 1.96 2wh0B1 LEU 221 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.58 2wh0B1 LEU 221 HG 0.05 0.01 -0.02 -0.04 1.64 1.64 2wh0B1 LEU 221 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 2wh0B1 LEU 221 HD23 0.07 0.01 -0.01 -0.04 0.89 0.91 2wh0B1 ARG 222 H -0.23 0.46 -0.07 -0.55 8.46 8.07 2wh0B1 ARG 222 HA -0.58 0.05 0.42 -0.75 4.34 3.48 2wh0B1 ARG 222 HB2 -0.51 -0.02 0.07 -0.04 1.90 1.39 2wh0B1 ARG 222 HB3 -1.01 0.06 0.14 -0.04 1.80 0.95 2wh0B1 ARG 222 HG2 -0.11 0.09 0.21 -0.04 1.67 1.81 2wh0B1 ARG 222 HG3 -0.18 0.03 -0.11 -0.04 1.67 1.37 2wh0B1 ASP 223 H -0.22 0.34 -0.41 -0.55 8.40 7.56 2wh0B1 ASP 223 HA -0.21 0.03 0.42 -0.75 4.63 4.11 2wh0B1 ASP 223 HB2 -0.18 0.08 0.11 -0.04 2.71 2.69 2wh0B1 ASP 223 HB3 -0.17 -0.05 -0.01 -0.04 2.70 2.43 2wh0B1 ASN 224 H -0.42 0.40 -0.25 -0.55 8.53 7.72 2wh0B1 ASN 224 HA -0.94 0.01 0.44 -0.75 4.76 3.52 2wh0B1 ASN 224 HB2 -0.73 0.12 0.16 -0.04 2.88 2.38 2wh0B1 ASN 224 HB3 -2.39 -0.04 -0.04 -0.04 2.79 0.28 2wh0B1 ASN 224 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 2wh0B1 ASN 224 HD22 -0.08 -0.02 -0.01 -0.04 7.74 7.58 2wh0B1 LEU 225 H -0.54 0.47 -0.32 -0.55 8.37 7.43 2wh0B1 LEU 225 HA -0.27 0.00 0.40 -0.75 4.35 3.73 2wh0B1 LEU 225 HB2 -0.33 0.11 0.13 -0.04 1.64 1.51 2wh0B1 LEU 225 HB3 -0.16 -0.05 0.01 -0.04 1.64 1.40 2wh0B1 LEU 225 HG -0.30 0.35 0.01 -0.04 1.64 1.66 2wh0B1 LEU 225 HD13 -0.19 -0.03 -0.23 -0.04 0.93 0.44 2wh0B1 LEU 225 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.80 2wh0B1 THR 226 H -0.32 0.43 -0.26 -0.55 8.28 7.58 2wh0B1 THR 226 HA -0.12 0.03 0.47 -0.75 4.39 4.01 2wh0B1 THR 226 HB -0.19 0.11 0.19 -0.04 4.32 4.39 2wh0B1 THR 226 HG23 -0.08 -0.02 -0.13 -0.04 1.22 0.94 2wh0B1 LEU 227 H -0.34 0.56 0.02 -0.55 8.37 8.07 2wh0B1 LEU 227 HA -0.08 -0.03 0.37 -0.75 4.35 3.86 2wh0B1 LEU 227 HB2 -0.23 -0.02 0.11 -0.04 1.64 1.45 2wh0B1 LEU 227 HB3 -0.62 0.07 0.11 -0.04 1.64 1.16 2wh0B1 LEU 227 HG 0.13 0.03 -0.16 -0.04 1.64 1.60 2wh0B1 LEU 227 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2wh0B1 LEU 227 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 2wh0B1 TRP 228 H -0.44 0.50 -0.51 -0.55 7.97 6.96 2wh0B1 TRP 228 HA -0.05 0.09 0.56 -0.75 4.62 4.47 2wh0B1 TRP 228 HB2 -0.14 0.04 0.05 -0.04 3.23 3.14 2wh0B1 TRP 228 HB3 -0.04 -0.10 0.03 -0.04 3.23 3.08 2wh0B1 TRP 228 HD1 -0.48 0.03 -0.39 -0.04 7.22 6.34 2wh0B1 TRP 228 HE1 -0.59 -0.05 -0.08 -0.04 10.20 9.44 2wh0B1 TRP 228 HE3 -0.13 -0.01 -0.19 -0.04 7.59 7.22 2wh0B1 TRP 228 HZ2 -0.18 -0.04 -0.07 -0.04 7.44 7.11 2wh0B1 TRP 228 HZ3 -0.07 0.06 -0.24 -0.04 7.13 6.84 2wh0B1 TRP 228 HH2 -0.05 -0.06 -0.27 -0.04 7.19 6.76