============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 5 1.040 9.645 3.501 11.974 -99.200 -91.000 TRP6 5 1.020 10.158 1.353 11.125 -99.200 -91.000 PHE 8 1.000 14.030 1.537 7.305 -99.200 -91.000 TYR 21 0.840 -6.739 -0.027 13.289 -99.200 -91.000 HIS 34 0.900 -9.290 5.985 26.698 -99.200 -91.000 HIS 35 0.900 -4.433 10.808 29.979 -99.200 -91.000 TYR 52 0.840 12.403 -6.393 12.028 -99.200 -91.000 PHE 53 1.000 1.511 -7.505 9.934 -99.200 -91.000 TYR 54 0.840 1.956 -2.083 8.036 -99.200 -91.000 PHE 56 1.000 10.183 -10.758 6.910 -99.200 -91.000 PHE 59 1.000 10.211 -9.938 1.155 -99.200 -91.000 HIS 79 0.900 6.166 -4.821 23.064 -99.200 -91.000 HIS 85 0.900 -1.381 -9.214 32.741 -99.200 -91.000 TYR 105 0.840 -5.186 5.309 37.869 -99.200 -91.000 TYR 112 0.840 -9.695 -6.875 37.467 -99.200 -91.000 PHE 116 1.000 -9.934 -2.645 27.253 -99.200 -91.000 PHE 118 1.000 -3.066 -10.435 27.771 -99.200 -91.000 TYR 121 0.840 -3.205 -11.073 20.442 -99.200 -91.000 PHE 122 1.000 -8.599 -14.826 19.724 -99.200 -91.000 HIS 138 0.900 -1.816 -13.281 15.791 -99.200 -91.000 HIS 143 0.900 0.876 -22.839 25.752 -99.200 -91.000 HIS 151 0.900 10.528 -22.630 29.941 -99.200 -91.000 TYR 157 0.840 16.407 -15.205 44.185 -99.200 -91.000 TYR 166 0.840 20.272 -15.216 27.911 -99.200 -91.000 PHE 178 1.000 11.703 -8.131 17.750 -99.200 -91.000 TYR 183 0.840 3.736 -18.124 9.968 -99.200 -91.000 TYR 210 0.840 14.967 -5.101 20.973 -99.200 -91.000 TYR 219 0.840 25.723 -7.575 34.467 -99.200 -91.000 TYR 239 0.840 21.585 -15.163 39.336 -99.200 -91.000 HIS 249 0.900 35.442 -17.091 32.356 -99.200 -91.000 PHE 254 1.000 30.792 -14.335 39.042 -99.200 -91.000 HIS 255 0.900 26.525 -20.435 46.438 -99.200 -91.000 HIS 271 0.900 33.484 -6.737 46.423 -99.200 -91.000 TYR 279 0.840 36.741 -14.283 36.207 -99.200 -91.000 TYR 292 0.840 21.842 -16.388 18.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n3dA1 ASP 2 HA 0.01 0.03 0.16 -0.75 4.63 4.07 3n3dA1 ASP 2 HB2 0.06 -0.05 0.03 -0.04 2.71 2.70 3n3dA1 ASP 2 HB3 0.08 -0.03 -0.08 -0.04 2.70 2.62 3n3dA1 ARG 3 H 0.07 0.16 0.03 -0.55 8.46 8.17 3n3dA1 ARG 3 HA 0.20 0.20 0.41 -0.75 4.34 4.40 3n3dA1 ARG 3 HB2 0.09 0.01 0.05 -0.04 1.90 2.00 3n3dA1 ARG 3 HB3 0.08 -0.04 0.13 -0.04 1.80 1.92 3n3dA1 ARG 3 HG2 0.07 -0.01 -0.05 -0.04 1.67 1.64 3n3dA1 ARG 3 HG3 0.13 -0.03 -0.31 -0.04 1.67 1.42 3n3dA1 ARG 3 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 3n3dA1 ARG 3 HD3 0.12 0.12 0.02 -0.04 3.22 3.44 3n3dA1 GLN 4 H 0.06 0.19 -0.09 -0.55 8.47 8.09 3n3dA1 GLN 4 HA 0.13 0.10 0.54 -0.75 4.36 4.38 3n3dA1 GLN 4 HB2 0.04 0.06 0.11 -0.04 2.15 2.32 3n3dA1 GLN 4 HB3 0.05 -0.01 0.16 -0.04 2.02 2.18 3n3dA1 GLN 4 HG2 0.08 0.04 -0.08 -0.04 2.40 2.39 3n3dA1 GLN 4 HG3 0.07 -0.06 -0.08 -0.04 2.39 2.29 3n3dA1 GLN 4 HE21 0.03 0.02 -0.00 -0.04 6.97 6.97 3n3dA1 GLN 4 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 3n3dA1 LEU 5 H -0.08 0.39 -0.62 -0.55 8.37 7.51 3n3dA1 LEU 5 HA -0.07 0.16 0.78 -0.75 4.35 4.47 3n3dA1 LEU 5 HB2 -0.22 -0.01 0.07 -0.04 1.64 1.45 3n3dA1 LEU 5 HB3 -0.15 0.05 -0.01 -0.04 1.64 1.49 3n3dA1 LEU 5 HG -0.70 0.13 -0.06 -0.04 1.64 0.97 3n3dA1 LEU 5 HD13 -1.29 -0.01 -0.19 -0.04 0.93 -0.61 3n3dA1 LEU 5 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.64 3n3dA1 TRP 6 H 0.08 0.30 0.06 -0.55 7.97 7.85 3n3dA1 TRP 6 HA 0.28 0.13 0.53 -0.75 4.62 4.80 3n3dA1 TRP 6 HB2 0.04 0.09 0.09 -0.04 3.23 3.41 3n3dA1 TRP 6 HB3 0.04 -0.05 0.12 -0.04 3.23 3.30 3n3dA1 TRP 6 HD1 0.01 0.31 0.20 -0.04 7.22 7.70 3n3dA1 TRP 6 HE1 -0.01 0.44 0.14 -0.04 10.20 10.73 3n3dA1 TRP 6 HE3 -0.18 -0.07 -0.01 -0.04 7.59 7.29 3n3dA1 TRP 6 HZ2 -0.09 0.05 -0.11 -0.04 7.44 7.25 3n3dA1 TRP 6 HZ3 -0.68 -0.02 -0.06 -0.04 7.13 6.32 3n3dA1 TRP 6 HH2 -0.33 -0.05 -0.03 -0.04 7.19 6.73 3n3dA1 ARG 7 H 0.15 0.07 -0.48 -0.55 8.46 7.65 3n3dA1 ARG 7 HA 0.10 0.08 0.46 -0.75 4.34 4.23 3n3dA1 ARG 7 HB2 0.05 0.13 -0.06 -0.04 1.90 1.98 3n3dA1 ARG 7 HB3 0.03 0.03 -0.12 -0.04 1.80 1.70 3n3dA1 ARG 7 HG2 0.05 0.00 0.01 -0.04 1.67 1.70 3n3dA1 ARG 7 HG3 0.07 -0.05 -0.01 -0.04 1.67 1.64 3n3dA1 ARG 7 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 3n3dA1 ARG 7 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 3n3dA1 GLN 8 H 0.04 0.26 -0.41 -0.55 8.47 7.81 3n3dA1 GLN 8 HA -0.13 0.05 0.40 -0.75 4.36 3.94 3n3dA1 GLN 8 HB2 -0.22 0.23 0.04 -0.04 2.15 2.16 3n3dA1 GLN 8 HB3 -0.43 -0.04 0.09 -0.04 2.02 1.60 3n3dA1 GLN 8 HG2 -0.11 -0.03 0.01 -0.04 2.40 2.23 3n3dA1 GLN 8 HG3 -0.06 -0.07 -0.01 -0.04 2.39 2.21 3n3dA1 GLN 8 HE21 -0.05 0.00 0.01 -0.04 6.97 6.89 3n3dA1 GLN 8 HE22 -0.09 -0.03 0.01 -0.04 7.69 7.54 3n3dA1 PHE 9 H 0.25 0.31 -0.97 -0.55 8.34 7.38 3n3dA1 PHE 9 HA 0.06 0.19 0.91 -0.75 4.62 5.02 3n3dA1 PHE 9 HB2 0.42 0.02 0.16 -0.04 3.15 3.71 3n3dA1 PHE 9 HB3 0.22 -0.13 0.06 -0.04 3.06 3.17 3n3dA1 PHE 9 HD2 -0.02 0.03 -0.02 -0.04 7.28 7.22 3n3dA1 PHE 9 HE2 -0.15 0.09 0.02 -0.04 7.38 7.30 3n3dA1 PHE 9 HZ -0.10 -0.05 -0.27 -0.04 7.32 6.85 3n3dA1 PRO 10 HA 0.06 0.12 0.38 -0.51 4.44 4.49 3n3dA1 PRO 10 HB2 0.01 0.00 0.01 -0.04 2.28 2.27 3n3dA1 PRO 10 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 3n3dA1 PRO 10 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 3n3dA1 PRO 10 HG3 -0.01 0.14 -0.00 -0.04 2.03 2.12 3n3dA1 PRO 10 HD2 0.01 0.02 0.17 -0.04 3.68 3.85 3n3dA1 PRO 10 HD3 -0.05 0.41 -0.16 -0.04 3.65 3.81 3n3dA1 GLN 11 H 0.08 0.15 -0.15 -0.55 8.47 8.00 3n3dA1 GLN 11 HA -0.00 0.14 0.35 -0.75 4.36 4.09 3n3dA1 GLN 11 HB2 0.00 0.05 -0.04 -0.04 2.15 2.12 3n3dA1 GLN 11 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3n3dA1 GLN 11 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 3n3dA1 GLN 11 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 3n3dA1 GLN 11 HE21 0.11 0.02 -0.02 -0.04 6.97 7.04 3n3dA1 GLN 11 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.53 3n3dA1 VAL 12 H 0.08 0.15 -0.34 -0.55 8.24 7.58 3n3dA1 VAL 12 HA -0.16 0.21 0.92 -0.75 4.13 4.34 3n3dA1 VAL 12 HB -0.25 -0.04 0.06 -0.04 2.12 1.85 3n3dA1 VAL 12 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.66 3n3dA1 VAL 12 HG23 0.08 0.01 -0.09 -0.04 0.95 0.91 3n3dA1 GLU 13 H 0.05 0.32 0.07 -0.55 8.60 8.50 3n3dA1 GLU 13 HA -0.08 0.02 0.49 -0.75 4.29 3.96 3n3dA1 GLU 13 HB2 0.18 0.44 0.16 -0.04 2.09 2.83 3n3dA1 GLU 13 HB3 0.05 0.02 0.09 -0.04 1.99 2.11 3n3dA1 GLU 13 HG2 0.04 -0.10 -0.11 -0.04 2.34 2.12 3n3dA1 GLU 13 HG3 0.19 -0.08 -0.18 -0.04 2.34 2.23 3n3dA1 PRO 14 HA -0.07 0.08 0.55 -0.51 4.44 4.49 3n3dA1 PRO 14 HB2 -0.07 0.03 -0.07 -0.04 2.28 2.13 3n3dA1 PRO 14 HB3 -0.04 0.04 0.07 -0.04 2.02 2.04 3n3dA1 PRO 14 HG2 -0.09 0.02 -0.07 -0.04 2.03 1.85 3n3dA1 PRO 14 HG3 -0.04 0.09 0.02 -0.04 2.03 2.05 3n3dA1 PRO 14 HD2 -0.05 0.06 -0.12 -0.04 3.68 3.54 3n3dA1 PRO 14 HD3 -0.02 0.16 0.08 -0.04 3.65 3.83 3n3dA1 GLN 15 H -0.25 0.23 -0.38 -0.55 8.47 7.52 3n3dA1 GLN 15 HA -0.30 0.04 0.42 -0.75 4.36 3.77 3n3dA1 GLN 15 HB2 -1.06 0.11 0.06 -0.04 2.15 1.22 3n3dA1 GLN 15 HB3 -1.18 -0.03 0.06 -0.04 2.02 0.83 3n3dA1 GLN 15 HG2 -0.26 -0.13 0.00 -0.04 2.40 1.97 3n3dA1 GLN 15 HG3 -0.38 0.04 0.15 -0.04 2.39 2.16 3n3dA1 GLN 15 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.89 3n3dA1 GLN 15 HE22 -0.21 -0.05 0.00 -0.04 7.69 7.39 3n3dA1 LEU 16 H -0.39 0.50 -0.08 -0.55 8.37 7.86 3n3dA1 LEU 16 HA -0.25 0.03 0.50 -0.75 4.35 3.87 3n3dA1 LEU 16 HB2 -0.56 0.08 0.12 -0.04 1.64 1.24 3n3dA1 LEU 16 HB3 -0.48 0.05 -0.02 -0.04 1.64 1.15 3n3dA1 LEU 16 HG -0.37 -0.07 -0.06 -0.04 1.64 1.10 3n3dA1 LEU 16 HD13 -0.66 -0.03 -0.10 -0.04 0.93 0.10 3n3dA1 LEU 16 HD23 -1.45 0.02 -0.06 -0.04 0.89 -0.64 3n3dA1 THR 17 H -0.15 0.45 -0.19 -0.55 8.28 7.85 3n3dA1 THR 17 HA -0.05 0.07 0.57 -0.75 4.39 4.23 3n3dA1 THR 17 HB -0.05 0.05 0.16 -0.04 4.32 4.44 3n3dA1 THR 17 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 3n3dA1 ALA 18 H -0.09 0.55 -0.13 -0.55 8.40 8.18 3n3dA1 ALA 18 HA -0.01 0.02 0.47 -0.75 4.34 4.06 3n3dA1 ALA 18 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 3n3dA1 LEU 19 H -0.07 0.35 -0.34 -0.55 8.37 7.76 3n3dA1 LEU 19 HA 0.05 -0.00 0.35 -0.75 4.35 3.99 3n3dA1 LEU 19 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 3n3dA1 LEU 19 HB3 -0.04 0.12 0.11 -0.04 1.64 1.79 3n3dA1 LEU 19 HG 0.04 -0.02 -0.16 -0.04 1.64 1.46 3n3dA1 LEU 19 HD13 0.03 -0.04 0.02 -0.04 0.93 0.90 3n3dA1 LEU 19 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 3n3dA1 GLN 20 H -0.02 0.42 -0.22 -0.55 8.47 8.11 3n3dA1 GLN 20 HA 0.02 0.03 0.39 -0.75 4.36 4.05 3n3dA1 GLN 20 HB2 -0.00 0.18 0.19 -0.04 2.15 2.47 3n3dA1 GLN 20 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.94 3n3dA1 GLN 20 HG2 -0.00 0.04 0.09 -0.04 2.40 2.49 3n3dA1 GLN 20 HG3 0.01 -0.02 0.08 -0.04 2.39 2.42 3n3dA1 GLN 20 HE21 0.02 0.28 -0.09 -0.04 6.97 7.14 3n3dA1 GLN 20 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 3n3dA1 ASP 21 H 0.03 0.32 -0.24 -0.55 8.40 7.96 3n3dA1 ASP 21 HA 0.02 0.02 0.38 -0.75 4.63 4.30 3n3dA1 ASP 21 HB2 0.04 0.14 0.14 -0.04 2.71 2.99 3n3dA1 ASP 21 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.63 3n3dA1 TYR 22 H 0.16 0.53 -0.10 -0.55 8.29 8.32 3n3dA1 TYR 22 HA -0.00 -0.00 0.43 -0.75 4.56 4.23 3n3dA1 TYR 22 HB2 -0.01 0.03 0.08 -0.04 3.06 3.13 3n3dA1 TYR 22 HB3 -0.01 0.11 0.18 -0.04 2.98 3.22 3n3dA1 TYR 22 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.02 3n3dA1 TYR 22 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.69 3n3dA1 LEU 23 H 0.12 0.78 -0.08 -0.55 8.37 8.64 3n3dA1 LEU 23 HA -0.04 -0.04 0.36 -0.75 4.35 3.88 3n3dA1 LEU 23 HB2 0.03 0.21 0.16 -0.04 1.64 2.00 3n3dA1 LEU 23 HB3 0.00 -0.06 -0.04 -0.04 1.64 1.51 3n3dA1 LEU 23 HG 0.11 0.03 0.04 -0.04 1.64 1.77 3n3dA1 LEU 23 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 3n3dA1 LEU 23 HD23 0.03 -0.03 0.03 -0.04 0.89 0.88 3n3dA1 LEU 24 H -0.01 0.42 -0.24 -0.55 8.37 8.00 3n3dA1 LEU 24 HA -0.03 0.01 0.45 -0.75 4.35 4.02 3n3dA1 LEU 24 HB2 -0.00 0.10 0.09 -0.04 1.64 1.79 3n3dA1 LEU 24 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.60 3n3dA1 LEU 24 HG -0.01 0.21 0.06 -0.04 1.64 1.86 3n3dA1 LEU 24 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 3n3dA1 LEU 24 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 3n3dA1 ARG 25 H -0.07 0.38 -0.31 -0.55 8.46 7.90 3n3dA1 ARG 25 HA -0.01 0.08 0.63 -0.75 4.34 4.28 3n3dA1 ARG 25 HB2 -0.15 0.16 0.13 -0.04 1.90 2.01 3n3dA1 ARG 25 HB3 -0.09 -0.08 0.01 -0.04 1.80 1.60 3n3dA1 ARG 25 HG2 -0.01 -0.04 -0.00 -0.04 1.67 1.57 3n3dA1 ARG 25 HG3 -0.01 0.13 0.00 -0.04 1.67 1.75 3n3dA1 ARG 25 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3n3dA1 ARG 25 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.10 3n3dA1 THR 26 H -0.16 0.33 -0.25 -0.55 8.28 7.66 3n3dA1 THR 26 HA -0.16 0.04 0.35 -0.75 4.39 3.87 3n3dA1 THR 26 HB -0.14 -0.08 0.04 -0.04 4.32 4.10 3n3dA1 THR 26 HG23 -0.48 0.06 -0.05 -0.04 1.22 0.72 3n3dA1 VAL 27 H -0.00 0.27 -0.38 -0.55 8.24 7.57 3n3dA1 VAL 27 HA 0.16 0.07 0.73 -0.75 4.13 4.33 3n3dA1 VAL 27 HB 0.03 0.08 0.13 -0.04 2.12 2.32 3n3dA1 VAL 27 HG13 0.30 -0.04 -0.12 -0.04 0.97 1.07 3n3dA1 VAL 27 HG23 0.01 0.02 -0.07 -0.04 0.95 0.88 3n3dA1 GLN 28 H 0.23 0.27 0.03 -0.55 8.47 8.45 3n3dA1 GLN 28 HA 0.08 0.16 0.87 -0.75 4.36 4.71 3n3dA1 GLN 28 HB2 0.01 -0.06 -0.06 -0.04 2.15 1.99 3n3dA1 GLN 28 HB3 0.03 0.11 -0.06 -0.04 2.02 2.06 3n3dA1 GLN 28 HG2 0.05 0.13 -0.09 -0.04 2.40 2.45 3n3dA1 GLN 28 HG3 0.08 -0.07 0.08 -0.04 2.39 2.43 3n3dA1 GLN 28 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 3n3dA1 GLN 28 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 3n3dA1 LEU 29 H -0.18 0.31 0.06 -0.55 8.37 8.00 3n3dA1 LEU 29 HA -0.13 0.13 0.83 -0.75 4.35 4.43 3n3dA1 LEU 29 HB2 -0.07 0.03 -0.33 -0.04 1.64 1.22 3n3dA1 LEU 29 HB3 -0.07 0.03 -0.16 -0.04 1.64 1.40 3n3dA1 LEU 29 HG -0.28 -0.11 -0.08 -0.04 1.64 1.14 3n3dA1 LEU 29 HD13 -0.72 -0.01 0.03 -0.04 0.93 0.19 3n3dA1 LEU 29 HD23 -0.60 0.01 -0.16 -0.04 0.89 0.10 3n3dA1 ASP 30 H -0.13 0.14 0.11 -0.55 8.40 7.99 3n3dA1 ASP 30 HA -0.09 0.13 0.48 -0.75 4.63 4.40 3n3dA1 ASP 30 HB2 -0.09 -0.05 0.16 -0.04 2.71 2.69 3n3dA1 ASP 30 HB3 -0.07 0.02 -0.02 -0.04 2.70 2.59 3n3dA1 ASN 31 H -0.13 0.07 -0.04 -0.55 8.53 7.89 3n3dA1 ASN 31 HA -0.07 0.09 0.51 -0.75 4.76 4.53 3n3dA1 ASN 31 HB2 -0.10 0.05 0.12 -0.04 2.88 2.90 3n3dA1 ASN 31 HB3 -0.14 -0.02 0.15 -0.04 2.79 2.74 3n3dA1 ASN 31 HD21 -0.06 0.05 0.01 -0.04 7.03 6.99 3n3dA1 ASN 31 HD22 -0.06 0.03 0.03 -0.04 7.74 7.69 3n3dA1 GLN 32 H -0.05 0.28 0.29 -0.55 8.47 8.44 3n3dA1 GLN 32 HA 0.01 0.08 0.37 -0.75 4.36 4.07 3n3dA1 GLN 32 HB2 -0.01 0.03 0.10 -0.04 2.15 2.22 3n3dA1 GLN 32 HB3 -0.05 0.13 0.17 -0.04 2.02 2.23 3n3dA1 GLN 32 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 3n3dA1 GLN 32 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.32 3n3dA1 GLN 32 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 3n3dA1 GLN 32 HE22 0.03 0.04 -0.00 -0.04 7.69 7.71 3n3dA1 PRO 33 HA 0.03 0.14 0.60 -0.51 4.44 4.70 3n3dA1 PRO 33 HB2 -0.22 0.01 -0.02 -0.04 2.28 2.01 3n3dA1 PRO 33 HB3 0.16 0.09 0.06 -0.04 2.02 2.29 3n3dA1 PRO 33 HG2 0.04 0.07 0.05 -0.04 2.03 2.14 3n3dA1 PRO 33 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 3n3dA1 PRO 33 HD2 -0.05 0.01 -0.00 -0.04 3.68 3.60 3n3dA1 PRO 33 HD3 -0.02 0.11 0.13 -0.04 3.65 3.84 3n3dA1 ILE 34 H -0.18 0.19 -0.28 -0.55 8.25 7.42 3n3dA1 ILE 34 HA -0.33 0.11 0.52 -0.75 4.18 3.72 3n3dA1 ILE 34 HB -0.29 -0.03 0.03 -0.04 1.89 1.56 3n3dA1 ILE 34 HG12 -0.13 0.01 -0.02 -0.04 1.49 1.31 3n3dA1 ILE 34 HG13 -0.26 -0.00 0.02 -0.04 1.21 0.93 3n3dA1 ILE 34 HG23 -0.16 0.06 -0.11 -0.04 0.93 0.68 3n3dA1 ILE 34 HD13 -0.16 -0.00 -0.09 -0.04 0.88 0.59 3n3dA1 HIS 35 H 0.03 0.31 -0.20 -0.55 8.41 8.00 3n3dA1 HIS 35 HA -0.07 0.04 0.47 -0.75 4.63 4.32 3n3dA1 HIS 35 HB2 -0.09 -0.02 -0.06 -0.04 3.26 3.05 3n3dA1 HIS 35 HB3 -0.04 0.04 0.11 -0.04 3.20 3.28 3n3dA1 HIS 35 HD2 -0.01 -0.10 -0.18 -0.04 6.97 6.64 3n3dA1 HIS 35 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 3n3dA1 HIS 36 H 0.15 0.45 -0.20 -0.55 8.41 8.27 3n3dA1 HIS 36 HA -0.07 0.06 0.43 -0.75 4.63 4.30 3n3dA1 HIS 36 HB2 0.05 0.08 0.14 -0.04 3.26 3.49 3n3dA1 HIS 36 HB3 0.02 0.11 0.10 -0.04 3.20 3.38 3n3dA1 HIS 36 HD2 0.04 0.01 -0.14 -0.04 6.97 6.84 3n3dA1 HIS 36 HE1 0.02 0.00 -0.00 -0.04 7.75 7.72 3n3dA1 LYS 37 H 0.01 0.21 -0.43 -0.55 8.42 7.65 3n3dA1 LYS 37 HA 0.00 0.09 0.45 -0.75 4.32 4.11 3n3dA1 LYS 37 HB2 0.07 0.10 0.09 -0.04 1.87 2.09 3n3dA1 LYS 37 HB3 -0.03 0.06 0.06 -0.04 1.79 1.85 3n3dA1 LYS 37 HG2 0.08 -0.11 -0.06 -0.04 1.46 1.32 3n3dA1 LYS 37 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 3n3dA1 LYS 37 HD2 0.23 0.00 -0.04 -0.04 1.69 1.84 3n3dA1 LYS 37 HD3 0.14 0.03 -0.17 -0.04 1.68 1.64 3n3dA1 LYS 37 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 3n3dA1 LYS 37 HE3 0.09 -0.05 -0.01 -0.04 2.99 2.98 3n3dA1 ILE 38 H -0.08 0.38 -0.15 -0.55 8.25 7.85 3n3dA1 ILE 38 HA -0.05 0.03 0.45 -0.75 4.18 3.86 3n3dA1 ILE 38 HB -0.09 0.10 0.14 -0.04 1.89 2.01 3n3dA1 ILE 38 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.42 3n3dA1 ILE 38 HG13 -0.04 -0.01 0.05 -0.04 1.21 1.17 3n3dA1 ILE 38 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.75 3n3dA1 ILE 38 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 3n3dA1 LEU 39 H -0.22 0.50 -0.14 -0.55 8.37 7.96 3n3dA1 LEU 39 HA -0.13 0.04 0.41 -0.75 4.35 3.92 3n3dA1 LEU 39 HB2 -0.34 0.17 0.18 -0.04 1.64 1.61 3n3dA1 LEU 39 HB3 -0.21 -0.02 -0.04 -0.04 1.64 1.33 3n3dA1 LEU 39 HG -0.13 -0.06 0.10 -0.04 1.64 1.51 3n3dA1 LEU 39 HD13 -0.43 0.05 0.07 -0.04 0.93 0.58 3n3dA1 LEU 39 HD23 -0.11 0.01 0.02 -0.04 0.89 0.76 3n3dA1 ALA 40 H -0.19 0.40 -0.33 -0.55 8.40 7.73 3n3dA1 ALA 40 HA -0.12 0.01 0.47 -0.75 4.34 3.95 3n3dA1 ALA 40 HB3 -0.13 0.04 0.10 -0.04 1.41 1.38 3n3dA1 LEU 41 H -0.06 0.42 -0.24 -0.55 8.37 7.94 3n3dA1 LEU 41 HA -0.02 0.05 0.45 -0.75 4.35 4.09 3n3dA1 LEU 41 HB2 -0.04 0.20 0.15 -0.04 1.64 1.91 3n3dA1 LEU 41 HB3 -0.03 -0.07 -0.03 -0.04 1.64 1.48 3n3dA1 LEU 41 HG -0.02 0.07 0.02 -0.04 1.64 1.67 3n3dA1 LEU 41 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.78 3n3dA1 LEU 41 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 3n3dA1 LEU 42 H -0.05 0.37 -0.28 -0.55 8.37 7.87 3n3dA1 LEU 42 HA -0.00 0.03 0.49 -0.75 4.35 4.11 3n3dA1 LEU 42 HB2 -0.05 0.15 0.12 -0.04 1.64 1.82 3n3dA1 LEU 42 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.49 3n3dA1 LEU 42 HG -0.03 0.09 -0.03 -0.04 1.64 1.62 3n3dA1 LEU 42 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.67 3n3dA1 LEU 42 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 3n3dA1 LYS 43 H -0.04 0.52 -0.09 -0.55 8.42 8.25 3n3dA1 LYS 43 HA -0.00 0.03 0.45 -0.75 4.32 4.05 3n3dA1 LYS 43 HB2 -0.04 0.09 0.16 -0.04 1.87 2.04 3n3dA1 LYS 43 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 3n3dA1 LYS 43 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3n3dA1 LYS 43 HG3 -0.06 0.17 0.01 -0.04 1.46 1.54 3n3dA1 LYS 43 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 3n3dA1 LYS 43 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 3n3dA1 LYS 43 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 3n3dA1 LYS 43 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3n3dA1 SER 44 H -0.00 0.40 -0.35 -0.55 8.46 7.96 3n3dA1 SER 44 HA 0.03 0.09 0.79 -0.75 4.49 4.65 3n3dA1 SER 44 HB2 0.03 0.04 0.29 -0.04 3.95 4.26 3n3dA1 SER 44 HB3 0.01 -0.04 0.10 -0.04 3.93 3.97 3n3dA1 GLY 45 H 0.03 0.38 -0.67 -0.55 8.43 7.64 3n3dA1 GLY 45 HA2 0.08 0.08 0.77 -0.51 4.01 4.43 3n3dA1 GLY 45 HA3 0.07 0.07 0.37 -0.51 4.01 4.01 3n3dA1 GLY 46 H 0.07 0.22 -0.11 -0.55 8.43 8.06 3n3dA1 GLY 46 HA2 0.06 0.15 0.51 -0.51 4.01 4.22 3n3dA1 GLY 46 HA3 0.07 0.06 0.32 -0.51 4.01 3.95 3n3dA1 LYS 47 H 0.14 0.04 -0.41 -0.55 8.42 7.63 3n3dA1 LYS 47 HA 0.35 0.34 0.57 -0.75 4.32 4.83 3n3dA1 LYS 47 HB2 0.19 -0.02 -0.05 -0.04 1.87 1.94 3n3dA1 LYS 47 HB3 0.14 0.02 -0.06 -0.04 1.79 1.84 3n3dA1 LYS 47 HG2 0.12 -0.03 -0.06 -0.04 1.46 1.45 3n3dA1 LYS 47 HG3 0.14 -0.10 -0.04 -0.04 1.46 1.41 3n3dA1 LYS 47 HD2 0.15 -0.02 -0.03 -0.04 1.69 1.75 3n3dA1 LYS 47 HD3 0.12 0.03 -0.02 -0.04 1.68 1.77 3n3dA1 LYS 47 HE2 0.11 0.08 0.05 -0.04 2.99 3.19 3n3dA1 LYS 47 HE3 0.15 -0.03 0.03 -0.04 2.99 3.09 3n3dA1 LEU 48 H 0.14 0.23 -0.17 -0.55 8.37 8.01 3n3dA1 LEU 48 HA 0.06 0.01 0.31 -0.75 4.35 3.97 3n3dA1 LEU 48 HB2 -0.08 0.14 -0.25 -0.04 1.64 1.40 3n3dA1 LEU 48 HB3 -0.05 -0.11 0.10 -0.04 1.64 1.54 3n3dA1 LEU 48 HG 0.05 -0.04 -0.05 -0.04 1.64 1.56 3n3dA1 LEU 48 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 3n3dA1 LEU 48 HD23 0.02 -0.00 0.05 -0.04 0.89 0.91 3n3dA1 LEU 49 H 0.13 0.08 -0.17 -0.55 8.37 7.87 3n3dA1 LEU 49 HA 0.43 0.16 0.29 -0.75 4.35 4.47 3n3dA1 LEU 49 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 3n3dA1 LEU 49 HB3 0.26 0.04 -0.01 -0.04 1.64 1.88 3n3dA1 LEU 49 HG 0.14 -0.10 -0.07 -0.04 1.64 1.57 3n3dA1 LEU 49 HD13 0.09 0.02 -0.03 -0.04 0.93 0.97 3n3dA1 LEU 49 HD23 0.16 0.07 -0.08 -0.04 0.89 1.00 3n3dA1 ARG 50 H -0.12 0.09 -0.11 -0.55 8.46 7.76 3n3dA1 ARG 50 HA -0.05 0.08 0.50 -0.75 4.34 4.12 3n3dA1 ARG 50 HB2 -0.26 0.04 -0.00 -0.04 1.90 1.64 3n3dA1 ARG 50 HB3 -0.28 0.06 -0.03 -0.04 1.80 1.51 3n3dA1 ARG 50 HG2 -1.32 0.00 -0.14 -0.04 1.67 0.17 3n3dA1 ARG 50 HG3 -0.77 -0.08 -0.04 -0.04 1.67 0.74 3n3dA1 ARG 50 HD2 -0.66 -0.00 -0.03 -0.04 3.22 2.49 3n3dA1 ARG 50 HD3 -0.50 0.02 -0.09 -0.04 3.22 2.62 3n3dA1 PRO 51 HA -0.02 0.03 0.60 -0.51 4.44 4.54 3n3dA1 PRO 51 HB2 -0.05 0.19 0.01 -0.04 2.28 2.39 3n3dA1 PRO 51 HB3 -0.03 0.00 0.02 -0.04 2.02 1.97 3n3dA1 PRO 51 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 3n3dA1 PRO 51 HG3 -0.08 0.17 0.07 -0.04 2.03 2.16 3n3dA1 PRO 51 HD2 -0.03 -0.08 -0.20 -0.04 3.68 3.33 3n3dA1 PRO 51 HD3 -0.09 0.08 -0.03 -0.04 3.65 3.57 3n3dA1 GLY 52 H 0.01 0.63 -0.25 -0.55 8.43 8.28 3n3dA1 GLY 52 HA2 -0.32 -0.03 0.41 -0.51 4.01 3.56 3n3dA1 GLY 52 HA3 0.01 0.13 0.30 -0.51 4.01 3.93 3n3dA1 TYR 53 H 0.29 0.53 -0.05 -0.55 8.29 8.52 3n3dA1 TYR 53 HA 0.25 0.01 0.40 -0.75 4.56 4.46 3n3dA1 TYR 53 HB2 0.17 0.08 0.16 -0.04 3.06 3.43 3n3dA1 TYR 53 HB3 0.28 -0.05 -0.05 -0.04 2.98 3.12 3n3dA1 TYR 53 HD2 0.32 0.06 -0.03 -0.04 7.15 7.47 3n3dA1 TYR 53 HE2 0.20 0.00 -0.06 -0.04 6.85 6.96 3n3dA1 PHE 54 H 0.33 0.48 -0.25 -0.55 8.34 8.35 3n3dA1 PHE 54 HA 0.09 0.14 0.33 -0.75 4.62 4.43 3n3dA1 PHE 54 HB2 -0.02 -0.03 0.12 -0.04 3.15 3.18 3n3dA1 PHE 54 HB3 -0.10 0.16 0.22 -0.04 3.06 3.30 3n3dA1 PHE 54 HD2 -0.40 0.05 -0.10 -0.04 7.28 6.79 3n3dA1 PHE 54 HE2 -0.26 -0.04 -0.12 -0.04 7.38 6.92 3n3dA1 PHE 54 HZ -0.13 0.01 -0.07 -0.04 7.32 7.09 3n3dA1 TYR 55 H 0.30 0.66 -0.09 -0.55 8.29 8.61 3n3dA1 TYR 55 HA 0.08 0.01 0.40 -0.75 4.56 4.28 3n3dA1 TYR 55 HB2 -0.05 0.16 0.16 -0.04 3.06 3.28 3n3dA1 TYR 55 HB3 -0.05 -0.03 -0.02 -0.04 2.98 2.84 3n3dA1 TYR 55 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.08 3n3dA1 TYR 55 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.66 3n3dA1 LEU 56 H 0.14 0.62 -0.09 -0.55 8.37 8.49 3n3dA1 LEU 56 HA -0.01 -0.01 0.37 -0.75 4.35 3.94 3n3dA1 LEU 56 HB2 0.05 0.11 0.11 -0.04 1.64 1.86 3n3dA1 LEU 56 HB3 -0.08 -0.05 -0.06 -0.04 1.64 1.41 3n3dA1 LEU 56 HG -0.01 0.09 0.00 -0.04 1.64 1.69 3n3dA1 LEU 56 HD13 -0.14 -0.02 -0.19 -0.04 0.93 0.54 3n3dA1 LEU 56 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 3n3dA1 PHE 57 H 0.29 0.55 -0.26 -0.55 8.34 8.37 3n3dA1 PHE 57 HA 0.40 0.03 0.56 -0.75 4.62 4.86 3n3dA1 PHE 57 HB2 0.02 0.19 0.16 -0.04 3.15 3.48 3n3dA1 PHE 57 HB3 0.02 -0.07 0.00 -0.04 3.06 2.97 3n3dA1 PHE 57 HD2 0.12 0.12 0.03 -0.04 7.28 7.51 3n3dA1 PHE 57 HE2 0.09 -0.00 -0.05 -0.04 7.38 7.38 3n3dA1 PHE 57 HZ 0.09 -0.00 -0.06 -0.04 7.32 7.30 3n3dA1 SER 58 H -0.01 0.40 -0.30 -0.55 8.46 8.00 3n3dA1 SER 58 HA -0.07 0.16 0.41 -0.75 4.49 4.24 3n3dA1 SER 58 HB2 -0.13 -0.10 0.13 -0.04 3.95 3.81 3n3dA1 SER 58 HB3 -0.39 0.03 0.14 -0.04 3.93 3.67 3n3dA1 THR 59 H -0.05 0.33 -0.39 -0.55 8.28 7.62 3n3dA1 THR 59 HA -0.06 0.12 0.44 -0.75 4.39 4.13 3n3dA1 THR 59 HB -0.16 -0.09 0.13 -0.04 4.32 4.16 3n3dA1 THR 59 HG23 -0.05 0.05 0.03 -0.04 1.22 1.21 3n3dA1 PHE 60 H 0.09 0.36 -0.52 -0.55 8.34 7.72 3n3dA1 PHE 60 HA -0.01 0.06 0.70 -0.75 4.62 4.61 3n3dA1 PHE 60 HB2 0.03 0.17 0.10 -0.04 3.15 3.41 3n3dA1 PHE 60 HB3 0.01 -0.10 0.16 -0.04 3.06 3.09 3n3dA1 PHE 60 HD2 -0.02 0.08 0.09 -0.04 7.28 7.39 3n3dA1 PHE 60 HE2 -0.33 0.08 -0.07 -0.04 7.38 7.03 3n3dA1 PHE 60 HZ -0.14 -0.05 -0.11 -0.04 7.32 6.98 3n3dA1 GLY 61 H 0.05 0.45 -0.17 -0.55 8.43 8.21 3n3dA1 GLY 61 HA2 0.04 0.15 0.70 -0.51 4.01 4.39 3n3dA1 GLY 61 HA3 0.03 0.07 -0.04 -0.51 4.01 3.56 3n3dA1 ASN 62 H 0.00 0.19 0.20 -0.55 8.53 8.38 3n3dA1 ASN 62 HA -0.00 0.00 0.96 -0.75 4.76 4.97 3n3dA1 ASN 62 HB2 0.00 0.00 0.07 -0.04 2.88 2.91 3n3dA1 ASN 62 HB3 -0.00 0.00 0.19 -0.04 2.79 2.94 3n3dA1 ASN 62 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 3n3dA1 ASN 62 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 3n3dA1 ALA 63 H -0.01 0.68 0.16 -0.55 8.40 8.68 3n3dA1 ALA 63 HA -0.01 0.17 0.68 -0.75 4.34 4.43 3n3dA1 ALA 63 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.34 3n3dA1 ALA 64 H -0.01 0.14 -0.12 -0.55 8.40 7.86 3n3dA1 ALA 64 HA -0.01 0.18 1.04 -0.75 4.34 4.81 3n3dA1 ALA 64 HB3 -0.01 0.05 -0.23 -0.04 1.41 1.18 3n3dA1 THR 65 H -0.00 0.11 0.18 -0.55 8.28 8.02 3n3dA1 THR 65 HA 0.00 0.22 0.50 -0.75 4.39 4.35 3n3dA1 THR 65 HB -0.00 0.04 0.18 -0.04 4.32 4.50 3n3dA1 THR 65 HG23 -0.00 0.05 0.07 -0.04 1.22 1.29 3n3dA1 PRO 66 HA 0.05 0.13 0.58 -0.51 4.44 4.69 3n3dA1 PRO 66 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 3n3dA1 PRO 66 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 3n3dA1 PRO 66 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 3n3dA1 PRO 66 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 3n3dA1 PRO 66 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 3n3dA1 PRO 66 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 3n3dA1 ALA 67 H -0.01 0.12 -0.18 -0.55 8.40 7.78 3n3dA1 ALA 67 HA -0.08 0.12 0.49 -0.75 4.34 4.11 3n3dA1 ALA 67 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3n3dA1 GLN 68 H -0.01 0.02 -0.18 -0.55 8.47 7.76 3n3dA1 GLN 68 HA -0.02 0.21 0.52 -0.75 4.36 4.32 3n3dA1 GLN 68 HB2 0.00 -0.01 0.17 -0.04 2.15 2.27 3n3dA1 GLN 68 HB3 0.01 0.12 0.07 -0.04 2.02 2.18 3n3dA1 GLN 68 HG2 -0.01 0.23 0.09 -0.04 2.40 2.67 3n3dA1 GLN 68 HG3 -0.01 -0.14 0.10 -0.04 2.39 2.31 3n3dA1 GLN 68 HE21 -0.01 0.02 0.16 -0.04 6.97 7.10 3n3dA1 GLN 68 HE22 -0.01 0.31 0.22 -0.04 7.69 8.18 3n3dA1 LEU 69 H 0.02 0.45 -0.17 -0.55 8.37 8.12 3n3dA1 LEU 69 HA 0.19 0.06 0.41 -0.75 4.35 4.25 3n3dA1 LEU 69 HB2 0.12 0.04 0.08 -0.04 1.64 1.83 3n3dA1 LEU 69 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 3n3dA1 LEU 69 HG 0.04 0.14 -0.13 -0.04 1.64 1.65 3n3dA1 LEU 69 HD13 0.11 0.00 -0.08 -0.04 0.93 0.92 3n3dA1 LEU 69 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3n3dA1 GLN 70 H -0.06 0.48 -0.25 -0.55 8.47 8.09 3n3dA1 GLN 70 HA -0.11 0.01 0.39 -0.75 4.36 3.90 3n3dA1 GLN 70 HB2 -0.18 0.19 0.16 -0.04 2.15 2.28 3n3dA1 GLN 70 HB3 -0.46 0.09 0.06 -0.04 2.02 1.68 3n3dA1 GLN 70 HG2 -1.49 -0.01 -0.09 -0.04 2.40 0.77 3n3dA1 GLN 70 HG3 -0.31 -0.04 0.03 -0.04 2.39 2.02 3n3dA1 GLN 70 HE21 -0.14 -0.03 -0.05 -0.04 6.97 6.71 3n3dA1 GLN 70 HE22 -0.56 0.03 -0.03 -0.04 7.69 7.09 3n3dA1 ALA 71 H -0.15 0.41 -0.36 -0.55 8.40 7.76 3n3dA1 ALA 71 HA 0.01 0.01 0.46 -0.75 4.34 4.06 3n3dA1 ALA 71 HB3 -0.04 0.08 0.02 -0.04 1.41 1.42 3n3dA1 GLY 72 H -0.12 0.54 -0.15 -0.55 8.43 8.15 3n3dA1 GLY 72 HA2 -0.10 0.02 0.37 -0.51 4.01 3.79 3n3dA1 GLY 72 HA3 -0.10 0.08 0.27 -0.51 4.01 3.74 3n3dA1 ALA 73 H -0.63 0.55 -0.22 -0.55 8.40 7.55 3n3dA1 ALA 73 HA -0.92 0.01 0.49 -0.75 4.34 3.16 3n3dA1 ALA 73 HB3 -0.56 0.01 0.07 -0.04 1.41 0.90 3n3dA1 ALA 74 H -0.16 0.57 -0.14 -0.55 8.40 8.13 3n3dA1 ALA 74 HA 0.01 -0.00 0.50 -0.75 4.34 4.09 3n3dA1 ALA 74 HB3 0.18 0.04 0.08 -0.04 1.41 1.66 3n3dA1 ALA 75 H -0.07 0.55 -0.30 -0.55 8.40 8.04 3n3dA1 ALA 75 HA 0.13 0.01 0.38 -0.75 4.34 4.11 3n3dA1 ALA 75 HB3 -0.06 0.05 0.02 -0.04 1.41 1.37 3n3dA1 ILE 76 H -0.03 0.42 -0.24 -0.55 8.25 7.84 3n3dA1 ILE 76 HA 0.09 0.00 0.37 -0.75 4.18 3.88 3n3dA1 ILE 76 HB -0.11 0.15 0.11 -0.04 1.89 2.00 3n3dA1 ILE 76 HG12 0.06 -0.05 -0.05 -0.04 1.49 1.41 3n3dA1 ILE 76 HG13 0.17 -0.02 -0.02 -0.04 1.21 1.30 3n3dA1 ILE 76 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 3n3dA1 ILE 76 HD13 0.01 0.05 -0.04 -0.04 0.88 0.86 3n3dA1 GLU 77 H -0.02 0.46 -0.18 -0.55 8.60 8.30 3n3dA1 GLU 77 HA 0.05 -0.03 0.42 -0.75 4.29 3.98 3n3dA1 GLU 77 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 3n3dA1 GLU 77 HB3 0.01 0.12 0.13 -0.04 1.99 2.21 3n3dA1 GLU 77 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 3n3dA1 GLU 77 HG3 0.05 -0.02 -0.08 -0.04 2.34 2.25 3n3dA1 ILE 78 H 0.05 0.77 -0.07 -0.55 8.25 8.44 3n3dA1 ILE 78 HA 0.01 -0.01 0.49 -0.75 4.18 3.92 3n3dA1 ILE 78 HB 0.10 0.12 0.10 -0.04 1.89 2.17 3n3dA1 ILE 78 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.38 3n3dA1 ILE 78 HG13 0.02 -0.04 0.00 -0.04 1.21 1.15 3n3dA1 ILE 78 HG23 0.04 -0.05 -0.12 -0.04 0.93 0.76 3n3dA1 ILE 78 HD13 0.00 0.00 -0.16 -0.04 0.88 0.68 3n3dA1 LEU 79 H 0.01 0.67 -0.13 -0.55 8.37 8.38 3n3dA1 LEU 79 HA -0.14 -0.01 0.42 -0.75 4.35 3.86 3n3dA1 LEU 79 HB2 -1.01 0.02 0.08 -0.04 1.64 0.69 3n3dA1 LEU 79 HB3 -0.17 0.12 0.13 -0.04 1.64 1.67 3n3dA1 LEU 79 HG -0.17 -0.00 -0.19 -0.04 1.64 1.24 3n3dA1 LEU 79 HD13 -0.49 -0.02 0.03 -0.04 0.93 0.42 3n3dA1 LEU 79 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 3n3dA1 HIS 80 H 0.07 0.55 -0.15 -0.55 8.41 8.34 3n3dA1 HIS 80 HA -0.04 0.01 0.49 -0.75 4.63 4.33 3n3dA1 HIS 80 HB2 -0.06 0.02 0.13 -0.04 3.26 3.31 3n3dA1 HIS 80 HB3 -0.04 0.18 0.25 -0.04 3.20 3.55 3n3dA1 HIS 80 HD2 -0.01 0.02 0.00 -0.04 6.97 6.95 3n3dA1 HIS 80 HE1 0.06 0.02 -0.00 -0.04 7.75 7.78 3n3dA1 VAL 81 H -0.00 0.68 -0.03 -0.55 8.24 8.34 3n3dA1 VAL 81 HA -0.21 -0.01 0.35 -0.75 4.13 3.50 3n3dA1 VAL 81 HB -0.04 0.08 0.15 -0.04 2.12 2.27 3n3dA1 VAL 81 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 3n3dA1 VAL 81 HG23 -0.02 0.03 0.00 -0.04 0.95 0.93 3n3dA1 GLY 82 H -0.08 0.64 -0.12 -0.55 8.43 8.34 3n3dA1 GLY 82 HA2 -0.27 -0.03 0.48 -0.51 4.01 3.68 3n3dA1 GLY 82 HA3 -0.28 0.10 0.32 -0.51 4.01 3.64 3n3dA1 THR 83 H 0.01 0.57 -0.16 -0.55 8.28 8.15 3n3dA1 THR 83 HA 0.10 0.01 0.55 -0.75 4.39 4.29 3n3dA1 THR 83 HB 0.05 -0.05 0.05 -0.04 4.32 4.33 3n3dA1 THR 83 HG23 0.07 0.01 0.04 -0.04 1.22 1.30 3n3dA1 LEU 84 H -0.11 0.55 -0.10 -0.55 8.37 8.16 3n3dA1 LEU 84 HA -0.03 0.00 0.42 -0.75 4.35 3.98 3n3dA1 LEU 84 HB2 -0.16 0.16 0.18 -0.04 1.64 1.79 3n3dA1 LEU 84 HB3 -0.09 -0.07 -0.03 -0.04 1.64 1.41 3n3dA1 LEU 84 HG -0.49 0.29 0.04 -0.04 1.64 1.44 3n3dA1 LEU 84 HD13 -0.31 -0.03 -0.05 -0.04 0.93 0.50 3n3dA1 LEU 84 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.79 3n3dA1 ILE 85 H -0.07 0.60 -0.12 -0.55 8.25 8.11 3n3dA1 ILE 85 HA 0.00 -0.05 0.40 -0.75 4.18 3.78 3n3dA1 ILE 85 HB -0.10 0.18 0.19 -0.04 1.89 2.12 3n3dA1 ILE 85 HG12 -0.02 -0.12 0.02 -0.04 1.49 1.33 3n3dA1 ILE 85 HG13 -0.06 0.13 0.06 -0.04 1.21 1.30 3n3dA1 ILE 85 HG23 0.06 -0.06 -0.08 -0.04 0.93 0.80 3n3dA1 ILE 85 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.65 3n3dA1 HIS 86 H 0.07 0.43 -0.19 -0.55 8.41 8.18 3n3dA1 HIS 86 HA -0.01 -0.01 0.54 -0.75 4.63 4.41 3n3dA1 HIS 86 HB2 0.07 0.16 0.21 -0.04 3.26 3.66 3n3dA1 HIS 86 HB3 0.05 -0.03 0.02 -0.04 3.20 3.19 3n3dA1 HIS 86 HD2 -0.05 -0.02 -0.08 -0.04 6.97 6.77 3n3dA1 HIS 86 HE1 0.20 -0.02 -0.03 -0.04 7.75 7.85 3n3dA1 ASP 87 H 0.08 0.70 -0.01 -0.55 8.40 8.63 3n3dA1 ASP 87 HA 0.04 0.01 0.49 -0.75 4.63 4.42 3n3dA1 ASP 87 HB2 0.02 0.08 0.16 -0.04 2.71 2.93 3n3dA1 ASP 87 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 3n3dA1 ASP 88 H 0.03 0.58 -0.23 -0.55 8.40 8.23 3n3dA1 ASP 88 HA 0.01 0.03 0.46 -0.75 4.63 4.38 3n3dA1 ASP 88 HB2 0.02 0.11 0.11 -0.04 2.71 2.91 3n3dA1 ASP 88 HB3 0.01 -0.03 0.03 -0.04 2.70 2.66 3n3dA1 VAL 89 H 0.02 0.32 -0.32 -0.55 8.24 7.71 3n3dA1 VAL 89 HA -0.01 0.00 0.63 -0.75 4.13 4.00 3n3dA1 VAL 89 HB -0.04 0.19 0.22 -0.04 2.12 2.45 3n3dA1 VAL 89 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 3n3dA1 VAL 89 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 3n3dA1 ILE 90 H -0.01 0.47 0.03 -0.55 8.25 8.19 3n3dA1 ILE 90 HA -0.02 0.02 0.38 -0.75 4.18 3.80 3n3dA1 ILE 90 HB 0.00 0.06 0.20 -0.04 1.89 2.11 3n3dA1 ILE 90 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.46 3n3dA1 ILE 90 HG13 -0.02 -0.04 0.05 -0.04 1.21 1.15 3n3dA1 ILE 90 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 3n3dA1 ILE 90 HD13 -0.02 0.01 0.03 -0.04 0.88 0.85 3n3dA1 ASP 91 H 0.00 0.55 -0.12 -0.55 8.40 8.28 3n3dA1 ASP 91 HA -0.01 0.10 0.42 -0.75 4.63 4.38 3n3dA1 ASP 91 HB2 0.00 0.03 0.03 -0.04 2.71 2.74 3n3dA1 ASP 91 HB3 -0.00 -0.04 0.01 -0.04 2.70 2.63 3n3dA1 ASP 92 H -0.00 0.25 -0.82 -0.55 8.40 7.27 3n3dA1 ASP 92 HA -0.00 0.03 0.31 -0.75 4.63 4.22 3n3dA1 ASP 92 HB2 -0.00 0.05 -0.05 -0.04 2.71 2.66 3n3dA1 ASP 92 HB3 -0.00 0.09 0.19 -0.04 2.70 2.94 3n3dA1 SER 93 H 0.00 0.56 0.09 -0.55 8.46 8.57 3n3dA1 SER 93 HA 0.00 0.21 0.72 -0.75 4.49 4.67 3n3dA1 SER 93 HB2 0.01 -0.09 0.11 -0.04 3.95 3.93 3n3dA1 SER 93 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 3n3dA1 PRO 94 HA 0.00 0.06 0.56 -0.51 4.44 4.55 3n3dA1 PRO 94 HB2 0.00 -0.01 0.02 -0.04 2.28 2.26 3n3dA1 PRO 94 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 3n3dA1 PRO 94 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 3n3dA1 PRO 94 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 3n3dA1 PRO 94 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 3n3dA1 PRO 94 HD3 0.00 0.36 0.29 -0.04 3.65 4.26 3n3dA1 THR 95 H 0.01 0.23 -0.10 -0.55 8.28 7.87 3n3dA1 THR 95 HA 0.01 0.24 0.87 -0.75 4.39 4.76 3n3dA1 THR 95 HB 0.01 0.05 -0.29 -0.04 4.32 4.04 3n3dA1 THR 95 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.09 3n3dA1 ARG 96 H 0.01 0.81 0.05 -0.55 8.46 8.79 3n3dA1 ARG 96 HA 0.02 0.05 0.55 -0.75 4.34 4.20 3n3dA1 ARG 96 HB2 0.01 0.07 -0.11 -0.04 1.90 1.83 3n3dA1 ARG 96 HB3 0.01 -0.01 -0.06 -0.04 1.80 1.70 3n3dA1 ARG 96 HG2 -0.02 -0.03 -0.10 -0.04 1.67 1.49 3n3dA1 ARG 96 HG3 0.00 0.05 -0.28 -0.04 1.67 1.40 3n3dA1 ARG 96 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 3n3dA1 ARG 96 HD3 0.02 -0.07 0.06 -0.04 3.22 3.19 3n3dA1 ARG 97 H 0.03 0.16 0.08 -0.55 8.46 8.17 3n3dA1 ARG 97 HA 0.04 0.03 0.33 -0.75 4.34 3.99 3n3dA1 ARG 97 HB2 0.02 0.11 0.07 -0.04 1.90 2.06 3n3dA1 ARG 97 HB3 0.04 0.17 0.30 -0.04 1.80 2.26 3n3dA1 ARG 97 HG2 0.07 -0.01 0.07 -0.04 1.67 1.76 3n3dA1 ARG 97 HG3 0.04 -0.12 -0.10 -0.04 1.67 1.45 3n3dA1 ARG 97 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 3n3dA1 ARG 97 HD3 0.05 0.21 -0.20 -0.04 3.22 3.24 3n3dA1 GLY 98 H 0.02 0.03 -0.31 -0.55 8.43 7.62 3n3dA1 GLY 98 HA2 0.02 -0.02 0.29 -0.51 4.01 3.78 3n3dA1 GLY 98 HA3 0.02 0.19 0.69 -0.51 4.01 4.39 3n3dA1 VAL 99 H 0.02 0.33 -0.47 -0.55 8.24 7.57 3n3dA1 VAL 99 HA 0.02 0.08 0.58 -0.75 4.13 4.05 3n3dA1 VAL 99 HB 0.01 0.03 -0.01 -0.04 2.12 2.12 3n3dA1 VAL 99 HG13 0.01 0.09 -0.19 -0.04 0.97 0.84 3n3dA1 VAL 99 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 3n3dA1 ARG 100 H 0.02 0.09 0.15 -0.55 8.46 8.16 3n3dA1 ARG 100 HA 0.01 0.23 0.69 -0.75 4.34 4.52 3n3dA1 ARG 100 HB2 0.02 -0.06 0.09 -0.04 1.90 1.92 3n3dA1 ARG 100 HB3 0.01 0.05 0.08 -0.04 1.80 1.91 3n3dA1 ARG 100 HG2 0.00 -0.00 0.04 -0.04 1.67 1.67 3n3dA1 ARG 100 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 3n3dA1 ARG 100 HD2 0.01 0.01 0.04 -0.04 3.22 3.23 3n3dA1 ARG 100 HD3 0.02 -0.03 0.11 -0.04 3.22 3.28 3n3dA1 THR 101 H 0.02 0.43 0.01 -0.55 8.28 8.19 3n3dA1 THR 101 HA 0.02 0.13 0.30 -0.75 4.39 4.08 3n3dA1 THR 101 HB 0.02 -0.16 0.02 -0.04 4.32 4.16 3n3dA1 THR 101 HG23 0.01 0.01 -0.35 -0.04 1.22 0.84 3n3dA1 ILE 102 H 0.04 0.18 0.10 -0.55 8.25 8.02 3n3dA1 ILE 102 HA 0.14 0.13 0.27 -0.75 4.18 3.97 3n3dA1 ILE 102 HB 0.05 0.08 0.03 -0.04 1.89 2.01 3n3dA1 ILE 102 HG12 0.02 0.04 -0.10 -0.04 1.49 1.41 3n3dA1 ILE 102 HG13 0.08 -0.03 -0.39 -0.04 1.21 0.83 3n3dA1 ILE 102 HG23 0.03 0.01 0.08 -0.04 0.93 1.01 3n3dA1 ILE 102 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.84 3n3dA1 GLN 103 H 0.04 0.16 -0.11 -0.55 8.47 8.01 3n3dA1 GLN 103 HA 0.04 0.19 0.18 -0.75 4.36 4.03 3n3dA1 GLN 103 HB2 0.00 0.04 -0.18 -0.04 2.15 1.98 3n3dA1 GLN 103 HB3 0.00 -0.00 -0.04 -0.04 2.02 1.95 3n3dA1 GLN 103 HG2 0.01 0.01 -0.07 -0.04 2.40 2.31 3n3dA1 GLN 103 HG3 0.02 -0.13 -0.11 -0.04 2.39 2.12 3n3dA1 GLN 103 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.83 3n3dA1 GLN 103 HE22 0.01 0.08 -0.05 -0.04 7.69 7.69 3n3dA1 MET 104 H 0.02 0.20 -0.46 -0.55 8.47 7.69 3n3dA1 MET 104 HA -0.01 0.07 0.44 -0.75 4.52 4.27 3n3dA1 MET 104 HB2 0.00 0.20 0.02 -0.04 2.15 2.34 3n3dA1 MET 104 HB3 -0.01 0.00 -0.00 -0.04 2.03 1.98 3n3dA1 MET 104 HG2 0.01 -0.06 -0.05 -0.04 2.63 2.49 3n3dA1 MET 104 HG3 0.00 0.06 0.10 -0.04 2.56 2.69 3n3dA1 MET 104 HE3 -0.00 0.05 -0.29 -0.04 2.10 1.82 3n3dA1 THR 105 H 0.01 0.25 -0.27 -0.55 8.28 7.73 3n3dA1 THR 105 HA -0.17 0.15 0.55 -0.75 4.39 4.16 3n3dA1 THR 105 HB -0.14 0.01 -0.03 -0.04 4.32 4.12 3n3dA1 THR 105 HG23 -0.29 -0.01 0.01 -0.04 1.22 0.89 3n3dA1 TYR 106 H 0.07 0.26 -0.00 -0.55 8.29 8.07 3n3dA1 TYR 106 HA 0.00 0.21 0.90 -0.75 4.56 4.91 3n3dA1 TYR 106 HB2 0.01 0.06 -0.05 -0.04 3.06 3.04 3n3dA1 TYR 106 HB3 0.01 -0.10 0.08 -0.04 2.98 2.92 3n3dA1 TYR 106 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 3n3dA1 TYR 106 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.76 3n3dA1 GLY 107 H 0.04 0.30 -0.05 -0.55 8.43 8.18 3n3dA1 GLY 107 HA2 0.01 0.14 0.41 -0.51 4.01 4.06 3n3dA1 GLY 107 HA3 0.03 0.11 0.71 -0.51 4.01 4.35 3n3dA1 GLN 108 H -0.02 0.22 0.19 -0.55 8.47 8.32 3n3dA1 GLN 108 HA -0.03 0.07 0.36 -0.75 4.36 4.01 3n3dA1 GLN 108 HB2 -0.04 -0.01 0.16 -0.04 2.15 2.22 3n3dA1 GLN 108 HB3 -0.06 0.05 0.03 -0.04 2.02 1.99 3n3dA1 GLN 108 HG2 -0.03 0.04 0.05 -0.04 2.40 2.42 3n3dA1 GLN 108 HG3 -0.02 -0.01 0.07 -0.04 2.39 2.39 3n3dA1 GLN 108 HE21 -0.02 0.05 0.01 -0.04 6.97 6.97 3n3dA1 GLN 108 HE22 -0.02 0.06 0.02 -0.04 7.69 7.71 3n3dA1 ARG 109 H -0.07 0.13 -0.07 -0.55 8.46 7.89 3n3dA1 ARG 109 HA -0.27 0.13 0.39 -0.75 4.34 3.83 3n3dA1 ARG 109 HB2 -0.13 0.03 0.11 -0.04 1.90 1.87 3n3dA1 ARG 109 HB3 -0.13 0.03 0.06 -0.04 1.80 1.72 3n3dA1 ARG 109 HG2 -0.70 0.00 -0.07 -0.04 1.67 0.86 3n3dA1 ARG 109 HG3 -0.55 -0.00 0.08 -0.04 1.67 1.15 3n3dA1 ARG 109 HD2 -0.11 0.03 0.01 -0.04 3.22 3.11 3n3dA1 ARG 109 HD3 -0.08 0.00 0.02 -0.04 3.22 3.12 3n3dA1 ASN 110 H -0.04 0.18 -0.20 -0.55 8.53 7.93 3n3dA1 ASN 110 HA 0.10 0.04 0.45 -0.75 4.76 4.60 3n3dA1 ASN 110 HB2 0.07 0.19 -0.11 -0.04 2.88 2.99 3n3dA1 ASN 110 HB3 0.04 -0.04 -0.03 -0.04 2.79 2.72 3n3dA1 ASN 110 HD21 0.09 -0.07 0.07 -0.04 7.03 7.08 3n3dA1 ASN 110 HD22 0.14 0.34 0.16 -0.04 7.74 8.35 3n3dA1 ALA 111 H -0.01 0.39 -0.37 -0.55 8.40 7.87 3n3dA1 ALA 111 HA 0.03 0.02 0.44 -0.75 4.34 4.08 3n3dA1 ALA 111 HB3 0.02 0.05 -0.00 -0.04 1.41 1.43 3n3dA1 ILE 112 H -0.11 0.39 -0.21 -0.55 8.25 7.77 3n3dA1 ILE 112 HA -0.01 0.06 0.49 -0.75 4.18 3.96 3n3dA1 ILE 112 HB -0.27 0.07 0.24 -0.04 1.89 1.90 3n3dA1 ILE 112 HG12 -0.39 -0.01 0.05 -0.04 1.49 1.10 3n3dA1 ILE 112 HG13 -0.20 -0.02 0.03 -0.04 1.21 0.98 3n3dA1 ILE 112 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.67 3n3dA1 ILE 112 HD13 -0.16 0.01 -0.05 -0.04 0.88 0.64 3n3dA1 TYR 113 H -0.12 0.64 -0.01 -0.55 8.29 8.24 3n3dA1 TYR 113 HA 0.06 0.01 0.39 -0.75 4.56 4.28 3n3dA1 TYR 113 HB2 0.00 0.07 0.16 -0.04 3.06 3.25 3n3dA1 TYR 113 HB3 0.01 -0.04 -0.00 -0.04 2.98 2.91 3n3dA1 TYR 113 HD2 0.02 -0.04 -0.04 -0.04 7.15 7.05 3n3dA1 TYR 113 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 3n3dA1 ALA 114 H 0.10 0.60 -0.20 -0.55 8.40 8.36 3n3dA1 ALA 114 HA 0.08 -0.01 0.47 -0.75 4.34 4.12 3n3dA1 ALA 114 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3n3dA1 GLY 115 H 0.06 0.51 -0.22 -0.55 8.43 8.24 3n3dA1 GLY 115 HA2 -0.38 0.00 0.55 -0.51 4.01 3.67 3n3dA1 GLY 115 HA3 -0.47 0.10 0.37 -0.51 4.01 3.50 3n3dA1 ASP 116 H 0.08 0.63 -0.04 -0.55 8.40 8.52 3n3dA1 ASP 116 HA -0.04 0.00 0.44 -0.75 4.63 4.27 3n3dA1 ASP 116 HB2 0.21 0.12 0.19 -0.04 2.71 3.19 3n3dA1 ASP 116 HB3 0.18 -0.05 0.01 -0.04 2.70 2.79 3n3dA1 PHE 117 H 0.16 0.65 -0.12 -0.55 8.34 8.48 3n3dA1 PHE 117 HA -0.00 -0.01 0.48 -0.75 4.62 4.32 3n3dA1 PHE 117 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.21 3n3dA1 PHE 117 HB3 -0.04 0.19 0.20 -0.04 3.06 3.37 3n3dA1 PHE 117 HD2 -0.02 0.03 -0.02 -0.04 7.28 7.22 3n3dA1 PHE 117 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 3n3dA1 PHE 117 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 3n3dA1 MET 118 H -0.10 0.53 -0.16 -0.55 8.47 8.19 3n3dA1 MET 118 HA -0.26 -0.00 0.46 -0.75 4.52 3.96 3n3dA1 MET 118 HB2 -0.37 0.17 0.23 -0.04 2.15 2.14 3n3dA1 MET 118 HB3 -0.14 0.01 0.09 -0.04 2.03 1.95 3n3dA1 MET 118 HG2 0.01 0.26 0.11 -0.04 2.63 2.98 3n3dA1 MET 118 HG3 -0.09 -0.05 -0.02 -0.04 2.56 2.36 3n3dA1 MET 118 HE3 -0.03 0.02 -0.01 -0.04 2.10 2.04 3n3dA1 PHE 119 H -0.38 0.44 -0.22 -0.55 8.34 7.63 3n3dA1 PHE 119 HA 0.09 -0.01 0.46 -0.75 4.62 4.40 3n3dA1 PHE 119 HB2 0.01 0.20 0.13 -0.04 3.15 3.45 3n3dA1 PHE 119 HB3 0.05 -0.07 0.06 -0.04 3.06 3.06 3n3dA1 PHE 119 HD2 -0.05 -0.04 -0.02 -0.04 7.28 7.13 3n3dA1 PHE 119 HE2 -0.12 -0.02 -0.10 -0.04 7.38 7.10 3n3dA1 PHE 119 HZ -0.25 -0.01 -0.15 -0.04 7.32 6.88 3n3dA1 THR 120 H -0.00 0.41 -0.26 -0.55 8.28 7.87 3n3dA1 THR 120 HA 0.07 0.02 0.56 -0.75 4.39 4.29 3n3dA1 THR 120 HB -0.01 -0.06 0.08 -0.04 4.32 4.30 3n3dA1 THR 120 HG23 0.05 0.05 0.07 -0.04 1.22 1.35 3n3dA1 VAL 121 H -0.27 0.47 -0.00 -0.55 8.24 7.88 3n3dA1 VAL 121 HA -0.13 0.04 0.55 -0.75 4.13 3.84 3n3dA1 VAL 121 HB -0.20 0.08 0.14 -0.04 2.12 2.10 3n3dA1 VAL 121 HG13 -0.10 -0.01 -0.09 -0.04 0.97 0.73 3n3dA1 VAL 121 HG23 -0.62 0.04 0.05 -0.04 0.95 0.37 3n3dA1 TYR 122 H 0.14 0.65 -0.17 -0.55 8.29 8.36 3n3dA1 TYR 122 HA -0.02 0.00 0.40 -0.75 4.56 4.19 3n3dA1 TYR 122 HB2 0.08 -0.01 -0.03 -0.04 3.06 3.05 3n3dA1 TYR 122 HB3 0.13 0.11 0.20 -0.04 2.98 3.39 3n3dA1 TYR 122 HD2 0.06 0.08 0.06 -0.04 7.15 7.31 3n3dA1 TYR 122 HE2 0.08 -0.03 -0.13 -0.04 6.85 6.73 3n3dA1 PHE 123 H 0.17 0.55 -0.11 -0.55 8.34 8.40 3n3dA1 PHE 123 HA -0.55 -0.01 0.35 -0.75 4.62 3.65 3n3dA1 PHE 123 HB2 -0.06 0.14 0.16 -0.04 3.15 3.35 3n3dA1 PHE 123 HB3 -0.09 0.05 0.04 -0.04 3.06 3.02 3n3dA1 PHE 123 HD2 -0.19 0.02 -0.04 -0.04 7.28 7.03 3n3dA1 PHE 123 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.25 3n3dA1 PHE 123 HZ -0.04 -0.03 -0.04 -0.04 7.32 7.17 3n3dA1 ASP 124 H -0.02 0.41 -0.36 -0.55 8.40 7.88 3n3dA1 ASP 124 HA -0.09 -0.00 0.50 -0.75 4.63 4.29 3n3dA1 ASP 124 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 3n3dA1 ASP 124 HB3 -0.06 0.17 0.18 -0.04 2.70 2.95 3n3dA1 GLN 125 H -0.12 0.57 -0.10 -0.55 8.47 8.28 3n3dA1 GLN 125 HA -0.06 0.01 0.51 -0.75 4.36 4.07 3n3dA1 GLN 125 HB2 -0.08 0.10 0.15 -0.04 2.15 2.27 3n3dA1 GLN 125 HB3 -0.04 0.13 0.09 -0.04 2.02 2.15 3n3dA1 GLN 125 HG2 -0.04 0.21 0.05 -0.04 2.40 2.59 3n3dA1 GLN 125 HG3 0.02 -0.07 -0.10 -0.04 2.39 2.20 3n3dA1 GLN 125 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 3n3dA1 GLN 125 HE22 -0.06 0.05 -0.03 -0.04 7.69 7.61 3n3dA1 VAL 126 H -0.42 0.47 -0.15 -0.55 8.24 7.59 3n3dA1 VAL 126 HA -0.39 0.00 0.38 -0.75 4.13 3.37 3n3dA1 VAL 126 HB -0.87 0.12 0.17 -0.04 2.12 1.49 3n3dA1 VAL 126 HG13 -0.53 -0.01 -0.13 -0.04 0.97 0.26 3n3dA1 VAL 126 HG23 -1.22 0.03 -0.01 -0.04 0.95 -0.29 3n3dA1 LEU 127 H -0.41 0.51 -0.16 -0.55 8.37 7.77 3n3dA1 LEU 127 HA -0.23 0.07 0.44 -0.75 4.35 3.87 3n3dA1 LEU 127 HB2 -0.32 0.09 0.17 -0.04 1.64 1.54 3n3dA1 LEU 127 HB3 -0.15 0.08 0.09 -0.04 1.64 1.62 3n3dA1 LEU 127 HG -0.10 0.01 0.03 -0.04 1.64 1.54 3n3dA1 LEU 127 HD13 -0.17 -0.01 0.03 -0.04 0.93 0.75 3n3dA1 LEU 127 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 3n3dA1 LYS 128 H -0.14 0.37 -0.29 -0.55 8.42 7.81 3n3dA1 LYS 128 HA -0.05 0.00 0.41 -0.75 4.32 3.92 3n3dA1 LYS 128 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 3n3dA1 LYS 128 HB3 -0.04 0.08 0.16 -0.04 1.79 1.95 3n3dA1 LYS 128 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 3n3dA1 LYS 128 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 3n3dA1 LYS 128 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.63 3n3dA1 LYS 128 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3n3dA1 LYS 128 HE2 0.02 0.08 -0.05 -0.04 2.99 2.99 3n3dA1 LYS 128 HE3 0.13 -0.02 -0.04 -0.04 2.99 3.02 3n3dA1 SER 129 H -0.11 0.38 -0.43 -0.55 8.46 7.76 3n3dA1 SER 129 HA -0.03 -0.02 0.58 -0.75 4.49 4.27 3n3dA1 SER 129 HB2 0.01 -0.04 0.11 -0.04 3.95 3.98 3n3dA1 SER 129 HB3 -0.06 0.00 -0.10 -0.04 3.93 3.72 3n3dA1 THR 130 H -0.07 0.47 -0.19 -0.55 8.28 7.94 3n3dA1 THR 130 HA -0.02 0.08 0.85 -0.75 4.39 4.54 3n3dA1 THR 130 HB 0.00 0.11 -0.25 -0.04 4.32 4.14 3n3dA1 THR 130 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.03 3n3dA1 THR 131 H -0.02 0.10 0.20 -0.55 8.28 8.01 3n3dA1 THR 131 HA -0.03 0.26 0.84 -0.75 4.39 4.70 3n3dA1 THR 131 HB -0.01 -0.03 0.02 -0.04 4.32 4.25 3n3dA1 THR 131 HG23 -0.02 0.01 0.08 -0.04 1.22 1.25 3n3dA1 ASP 132 H -0.01 0.04 0.08 -0.55 8.40 7.96 3n3dA1 ASP 132 HA -0.00 0.05 0.47 -0.75 4.63 4.39 3n3dA1 ASP 132 HB2 -0.01 0.10 0.15 -0.04 2.71 2.91 3n3dA1 ASP 132 HB3 0.00 0.02 0.15 -0.04 2.70 2.83 3n3dA1 ARG 133 H 0.00 0.19 0.25 -0.55 8.46 8.35 3n3dA1 ARG 133 HA 0.01 0.13 0.29 -0.75 4.34 4.02 3n3dA1 ARG 133 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 3n3dA1 ARG 133 HB3 0.00 0.10 0.19 -0.04 1.80 2.05 3n3dA1 ARG 133 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 3n3dA1 ARG 133 HG3 0.01 -0.08 -0.04 -0.04 1.67 1.52 3n3dA1 ARG 133 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 3n3dA1 ARG 133 HD3 0.02 -0.06 -0.15 -0.04 3.22 2.99 3n3dA1 SER 134 H 0.02 0.12 -0.06 -0.55 8.46 8.00 3n3dA1 SER 134 HA 0.03 0.10 0.55 -0.75 4.49 4.42 3n3dA1 SER 134 HB2 0.05 0.06 -0.04 -0.04 3.95 3.99 3n3dA1 SER 134 HB3 0.03 0.05 0.08 -0.04 3.93 4.05 3n3dA1 LEU 135 H 0.04 0.17 -0.36 -0.55 8.37 7.67 3n3dA1 LEU 135 HA 0.11 0.08 0.48 -0.75 4.35 4.26 3n3dA1 LEU 135 HB2 0.04 0.18 0.05 -0.04 1.64 1.87 3n3dA1 LEU 135 HB3 0.08 0.05 -0.06 -0.04 1.64 1.67 3n3dA1 LEU 135 HG 0.03 -0.11 -0.05 -0.04 1.64 1.46 3n3dA1 LEU 135 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 3n3dA1 LEU 135 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 3n3dA1 ILE 136 H 0.04 0.31 -0.18 -0.55 8.25 7.87 3n3dA1 ILE 136 HA 0.06 0.09 0.48 -0.75 4.18 4.05 3n3dA1 ILE 136 HB 0.01 0.06 0.11 -0.04 1.89 2.03 3n3dA1 ILE 136 HG12 -0.19 0.02 -0.14 -0.04 1.49 1.13 3n3dA1 ILE 136 HG13 -0.04 0.01 -0.14 -0.04 1.21 1.00 3n3dA1 ILE 136 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3n3dA1 ILE 136 HD13 -0.08 0.03 -0.18 -0.04 0.88 0.61 3n3dA1 GLN 137 H 0.06 0.59 -0.07 -0.55 8.47 8.51 3n3dA1 GLN 137 HA 0.08 0.01 0.38 -0.75 4.36 4.07 3n3dA1 GLN 137 HB2 0.04 0.06 0.13 -0.04 2.15 2.34 3n3dA1 GLN 137 HB3 0.03 0.07 0.15 -0.04 2.02 2.24 3n3dA1 GLN 137 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 3n3dA1 GLN 137 HG3 0.01 -0.03 -0.13 -0.04 2.39 2.20 3n3dA1 GLN 137 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 3n3dA1 GLN 137 HE22 0.00 -0.08 0.04 -0.04 7.69 7.61 3n3dA1 ASN 138 H 0.06 0.54 -0.29 -0.55 8.53 8.30 3n3dA1 ASN 138 HA -0.02 -0.02 0.39 -0.75 4.76 4.34 3n3dA1 ASN 138 HB2 0.04 0.08 0.11 -0.04 2.88 3.07 3n3dA1 ASN 138 HB3 0.05 0.17 0.08 -0.04 2.79 3.06 3n3dA1 ASN 138 HD21 -0.64 -0.02 -0.04 -0.04 7.03 6.29 3n3dA1 ASN 138 HD22 -0.28 -0.01 -0.01 -0.04 7.74 7.40 3n3dA1 HIS 139 H 0.17 0.42 -0.33 -0.55 8.41 8.12 3n3dA1 HIS 139 HA 0.12 0.02 0.52 -0.75 4.63 4.53 3n3dA1 HIS 139 HB2 0.05 0.22 0.20 -0.04 3.26 3.69 3n3dA1 HIS 139 HB3 0.18 -0.05 -0.07 -0.04 3.20 3.22 3n3dA1 HIS 139 HD2 -0.00 0.11 -0.04 -0.04 6.97 6.99 3n3dA1 HIS 139 HE1 0.15 -0.02 -0.08 -0.04 7.75 7.76 3n3dA1 ILE 140 H 0.19 0.44 -0.12 -0.55 8.25 8.21 3n3dA1 ILE 140 HA 0.17 0.03 0.42 -0.75 4.18 4.04 3n3dA1 ILE 140 HB 0.09 0.10 0.20 -0.04 1.89 2.23 3n3dA1 ILE 140 HG12 0.13 -0.02 0.01 -0.04 1.49 1.56 3n3dA1 ILE 140 HG13 0.31 0.11 0.02 -0.04 1.21 1.61 3n3dA1 ILE 140 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 3n3dA1 ILE 140 HD13 0.17 -0.02 -0.06 -0.04 0.88 0.93 3n3dA1 ASP 141 H 0.05 0.72 0.03 -0.55 8.40 8.66 3n3dA1 ASP 141 HA 0.05 -0.00 0.43 -0.75 4.63 4.35 3n3dA1 ASP 141 HB2 -0.01 0.10 0.10 -0.04 2.71 2.86 3n3dA1 ASP 141 HB3 -0.00 -0.04 -0.00 -0.04 2.70 2.62 3n3dA1 ALA 142 H 0.04 0.46 -0.38 -0.55 8.40 7.97 3n3dA1 ALA 142 HA -0.01 0.00 0.45 -0.75 4.34 4.02 3n3dA1 ALA 142 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 3n3dA1 MET 143 H 0.09 0.58 -0.09 -0.55 8.47 8.50 3n3dA1 MET 143 HA -0.05 0.00 0.43 -0.75 4.52 4.15 3n3dA1 MET 143 HB2 0.11 0.17 0.19 -0.04 2.15 2.58 3n3dA1 MET 143 HB3 0.01 0.04 0.08 -0.04 2.03 2.12 3n3dA1 MET 143 HG2 -0.24 -0.05 0.04 -0.04 2.63 2.34 3n3dA1 MET 143 HG3 -0.22 -0.01 0.04 -0.04 2.56 2.33 3n3dA1 MET 143 HE3 0.15 0.02 -0.01 -0.04 2.10 2.21 3n3dA1 HIS 144 H 0.11 0.64 -0.11 -0.55 8.41 8.50 3n3dA1 HIS 144 HA -0.05 -0.00 0.50 -0.75 4.63 4.32 3n3dA1 HIS 144 HB2 -0.03 0.03 0.09 -0.04 3.26 3.31 3n3dA1 HIS 144 HB3 -0.03 0.16 0.14 -0.04 3.20 3.43 3n3dA1 HIS 144 HD2 -0.03 0.02 -0.08 -0.04 6.97 6.83 3n3dA1 HIS 144 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 3n3dA1 ARG 145 H 0.01 0.49 -0.21 -0.55 8.46 8.20 3n3dA1 ARG 145 HA -0.16 -0.00 0.52 -0.75 4.34 3.94 3n3dA1 ARG 145 HB2 -0.04 0.11 0.19 -0.04 1.90 2.13 3n3dA1 ARG 145 HB3 -0.07 -0.05 0.04 -0.04 1.80 1.67 3n3dA1 ARG 145 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.54 3n3dA1 ARG 145 HG3 0.01 0.12 0.02 -0.04 1.67 1.79 3n3dA1 ARG 145 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.08 3n3dA1 ARG 145 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 3n3dA1 ILE 146 H -0.06 0.52 -0.10 -0.55 8.25 8.06 3n3dA1 ILE 146 HA -0.06 0.26 0.47 -0.75 4.18 4.09 3n3dA1 ILE 146 HB -0.06 0.07 0.15 -0.04 1.89 2.00 3n3dA1 ILE 146 HG12 -0.02 0.09 0.02 -0.04 1.49 1.53 3n3dA1 ILE 146 HG13 -0.04 0.13 0.03 -0.04 1.21 1.30 3n3dA1 ILE 146 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.80 3n3dA1 ILE 146 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.64 3n3dA1 LEU 147 H -0.10 0.47 -0.14 -0.55 8.37 8.04 3n3dA1 LEU 147 HA -0.05 0.06 0.53 -0.75 4.35 4.13 3n3dA1 LEU 147 HB2 -0.07 0.03 0.11 -0.04 1.64 1.66 3n3dA1 LEU 147 HB3 -0.13 0.13 0.17 -0.04 1.64 1.78 3n3dA1 LEU 147 HG -0.06 -0.07 -0.16 -0.04 1.64 1.31 3n3dA1 LEU 147 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 3n3dA1 LEU 147 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 3n3dA1 GLN 148 H -0.24 0.56 -0.08 -0.55 8.47 8.17 3n3dA1 GLN 148 HA -0.15 0.00 0.53 -0.75 4.36 3.99 3n3dA1 GLN 148 HB2 -0.28 0.11 0.19 -0.04 2.15 2.13 3n3dA1 GLN 148 HB3 -0.36 -0.04 0.02 -0.04 2.02 1.60 3n3dA1 GLN 148 HG2 -0.49 0.04 0.08 -0.04 2.40 2.00 3n3dA1 GLN 148 HG3 -0.37 -0.02 0.00 -0.04 2.39 1.96 3n3dA1 GLN 148 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 3n3dA1 GLN 148 HE22 -0.15 0.01 -0.00 -0.04 7.69 7.52 3n3dA1 GLY 149 H -0.17 0.43 -0.43 -0.55 8.43 7.71 3n3dA1 GLY 149 HA2 -0.21 0.03 0.60 -0.51 4.01 3.93 3n3dA1 GLY 149 HA3 -0.12 0.01 0.33 -0.51 4.01 3.71 3n3dA1 GLU 150 H -0.07 0.28 -0.48 -0.55 8.60 7.78 3n3dA1 GLU 150 HA -0.01 0.09 0.70 -0.75 4.29 4.31 3n3dA1 GLU 150 HB2 -0.02 0.13 0.21 -0.04 2.09 2.37 3n3dA1 GLU 150 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 3n3dA1 GLU 150 HG2 0.02 -0.03 0.01 -0.04 2.34 2.31 3n3dA1 GLU 150 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 3n3dA1 LEU 151 H -0.01 0.44 -0.00 -0.55 8.37 8.25 3n3dA1 LEU 151 HA 0.02 0.08 0.56 -0.75 4.35 4.26 3n3dA1 LEU 151 HB2 0.09 0.07 0.09 -0.04 1.64 1.86 3n3dA1 LEU 151 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 3n3dA1 LEU 151 HG -0.02 0.24 0.08 -0.04 1.64 1.89 3n3dA1 LEU 151 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3n3dA1 LEU 151 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3n3dA1 HIS 152 H 0.17 0.51 -0.09 -0.55 8.41 8.45 3n3dA1 HIS 152 HA -0.02 0.02 0.43 -0.75 4.63 4.30 3n3dA1 HIS 152 HB2 -0.04 0.05 0.14 -0.04 3.26 3.38 3n3dA1 HIS 152 HB3 -0.03 -0.02 -0.07 -0.04 3.20 3.04 3n3dA1 HIS 152 HD2 -0.03 -0.06 -0.14 -0.04 6.97 6.70 3n3dA1 HIS 152 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.62 3n3dA1 GLN 153 H 0.05 0.27 -0.45 -0.55 8.47 7.79 3n3dA1 GLN 153 HA 0.00 0.02 0.45 -0.75 4.36 4.08 3n3dA1 GLN 153 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.20 3n3dA1 GLN 153 HB3 -0.00 0.22 0.11 -0.04 2.02 2.31 3n3dA1 GLN 153 HG2 -0.02 0.02 -0.07 -0.04 2.40 2.29 3n3dA1 GLN 153 HG3 -0.04 0.01 -0.25 -0.04 2.39 2.06 3n3dA1 GLN 153 HE21 -0.00 -0.07 -0.05 -0.04 6.97 6.81 3n3dA1 GLN 153 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 3n3dA1 MET 154 H 0.01 0.26 -0.29 -0.55 8.47 7.90 3n3dA1 MET 154 HA -0.03 0.07 0.38 -0.75 4.52 4.19 3n3dA1 MET 154 HB2 -0.00 0.10 0.18 -0.04 2.15 2.38 3n3dA1 MET 154 HB3 0.00 0.04 0.12 -0.04 2.03 2.16 3n3dA1 MET 154 HG2 -0.00 0.01 0.06 -0.04 2.63 2.66 3n3dA1 MET 154 HG3 -0.01 0.01 0.05 -0.04 2.56 2.57 3n3dA1 MET 154 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 3n3dA1 ASP 155 H -0.00 0.49 -0.14 -0.55 8.40 8.20 3n3dA1 ASP 155 HA -0.00 0.08 0.63 -0.75 4.63 4.58 3n3dA1 ASP 155 HB2 -0.06 0.06 0.07 -0.04 2.71 2.74 3n3dA1 ASP 155 HB3 -0.04 -0.07 0.08 -0.04 2.70 2.63 3n3dA1 LEU 156 H -0.03 0.29 -0.54 -0.55 8.37 7.54 3n3dA1 LEU 156 HA -0.01 0.05 0.69 -0.75 4.35 4.32 3n3dA1 LEU 156 HB2 -0.02 0.16 0.17 -0.04 1.64 1.91 3n3dA1 LEU 156 HB3 -0.02 -0.09 0.16 -0.04 1.64 1.66 3n3dA1 LEU 156 HG -0.02 0.05 -0.04 -0.04 1.64 1.60 3n3dA1 LEU 156 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.78 3n3dA1 LEU 156 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 3n3dA1 ASN 157 H -0.06 0.21 -0.44 -0.55 8.53 7.70 3n3dA1 ASN 157 HA -0.35 0.28 0.63 -0.75 4.76 4.57 3n3dA1 ASN 157 HB2 -0.07 0.08 0.17 -0.04 2.88 3.03 3n3dA1 ASN 157 HB3 -0.36 0.05 0.07 -0.04 2.79 2.51 3n3dA1 ASN 157 HD21 -0.18 -0.15 -0.10 -0.04 7.03 6.56 3n3dA1 ASN 157 HD22 -0.35 0.44 0.09 -0.04 7.74 7.88 3n3dA1 TYR 158 H -0.67 0.49 0.42 -0.55 8.29 7.98 3n3dA1 TYR 158 HA 0.02 -0.02 0.33 -0.75 4.56 4.13 3n3dA1 TYR 158 HB2 0.03 0.13 0.08 -0.04 3.06 3.26 3n3dA1 TYR 158 HB3 0.10 -0.05 0.19 -0.04 2.98 3.17 3n3dA1 TYR 158 HD2 0.04 0.04 -0.12 -0.04 7.15 7.07 3n3dA1 TYR 158 HE2 0.00 0.01 -0.10 -0.04 6.85 6.73 3n3dA1 ARG 159 H 0.04 0.43 -0.50 -0.55 8.46 7.87 3n3dA1 ARG 159 HA 0.16 0.04 0.59 -0.75 4.34 4.38 3n3dA1 ARG 159 HB2 0.07 0.16 0.07 -0.04 1.90 2.16 3n3dA1 ARG 159 HB3 0.08 -0.18 -0.07 -0.04 1.80 1.59 3n3dA1 ARG 159 HG2 0.07 0.22 -0.22 -0.04 1.67 1.70 3n3dA1 ARG 159 HG3 0.03 0.11 0.03 -0.04 1.67 1.80 3n3dA1 ARG 159 HD2 0.06 -0.16 -0.01 -0.04 3.22 3.06 3n3dA1 ARG 159 HD3 0.07 0.04 -0.05 -0.04 3.22 3.24 3n3dA1 GLU 160 H 0.16 0.22 0.19 -0.55 8.60 8.61 3n3dA1 GLU 160 HA 0.02 0.16 0.55 -0.75 4.29 4.27 3n3dA1 GLU 160 HB2 0.09 -0.00 0.08 -0.04 2.09 2.22 3n3dA1 GLU 160 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 3n3dA1 GLU 160 HG2 -0.12 -0.04 -0.08 -0.04 2.34 2.06 3n3dA1 GLU 160 HG3 0.08 0.07 -0.20 -0.04 2.34 2.24 3n3dA1 ASP 161 H 0.06 0.07 -0.16 -0.55 8.40 7.82 3n3dA1 ASP 161 HA -0.00 0.20 0.68 -0.75 4.63 4.76 3n3dA1 ASP 161 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 3n3dA1 ASP 161 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 3n3dA1 ILE 162 H 0.05 0.23 -0.73 -0.55 8.25 7.26 3n3dA1 ILE 162 HA 0.04 -0.04 0.40 -0.75 4.18 3.82 3n3dA1 ILE 162 HB 0.10 0.16 0.08 -0.04 1.89 2.19 3n3dA1 ILE 162 HG12 0.07 -0.02 -0.29 -0.04 1.49 1.20 3n3dA1 ILE 162 HG13 0.07 -0.09 -0.04 -0.04 1.21 1.11 3n3dA1 ILE 162 HG23 0.09 0.00 0.06 -0.04 0.93 1.03 3n3dA1 ILE 162 HD13 0.13 0.02 -0.00 -0.04 0.88 0.98 3n3dA1 THR 163 H 0.03 0.08 0.22 -0.55 8.28 8.06 3n3dA1 THR 163 HA -0.00 0.21 0.58 -0.75 4.39 4.43 3n3dA1 THR 163 HB 0.01 -0.06 0.16 -0.04 4.32 4.38 3n3dA1 THR 163 HG23 0.00 0.07 0.08 -0.04 1.22 1.33 3n3dA1 LEU 164 H 0.01 0.20 0.16 -0.55 8.37 8.19 3n3dA1 LEU 164 HA 0.04 0.14 0.43 -0.75 4.35 4.21 3n3dA1 LEU 164 HB2 -0.01 0.11 0.10 -0.04 1.64 1.81 3n3dA1 LEU 164 HB3 0.03 -0.04 0.12 -0.04 1.64 1.71 3n3dA1 LEU 164 HG 0.08 -0.03 -0.19 -0.04 1.64 1.45 3n3dA1 LEU 164 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 3n3dA1 LEU 164 HD23 0.05 0.02 -0.02 -0.04 0.89 0.89 3n3dA1 ASP 165 H 0.04 0.12 -0.04 -0.55 8.40 7.97 3n3dA1 ASP 165 HA 0.06 0.09 0.48 -0.75 4.63 4.50 3n3dA1 ASP 165 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 3n3dA1 ASP 165 HB3 0.03 -0.04 0.08 -0.04 2.70 2.72 3n3dA1 ALA 166 H 0.05 0.06 -0.33 -0.55 8.40 7.64 3n3dA1 ALA 166 HA 0.05 0.04 0.30 -0.75 4.34 3.97 3n3dA1 ALA 166 HB3 0.04 0.06 0.06 -0.04 1.41 1.53 3n3dA1 TYR 167 H 0.17 0.38 -0.31 -0.55 8.29 7.98 3n3dA1 TYR 167 HA 0.00 0.07 0.46 -0.75 4.56 4.34 3n3dA1 TYR 167 HB2 -0.00 0.07 0.04 -0.04 3.06 3.13 3n3dA1 TYR 167 HB3 -0.01 0.11 0.15 -0.04 2.98 3.19 3n3dA1 TYR 167 HD2 -0.02 0.07 -0.07 -0.04 7.15 7.09 3n3dA1 TYR 167 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.73 3n3dA1 LEU 168 H 0.12 0.52 -0.10 -0.55 8.37 8.37 3n3dA1 LEU 168 HA -0.14 0.01 0.44 -0.75 4.35 3.91 3n3dA1 LEU 168 HB2 0.05 0.09 0.18 -0.04 1.64 1.92 3n3dA1 LEU 168 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.57 3n3dA1 LEU 168 HG 0.15 0.16 0.03 -0.04 1.64 1.94 3n3dA1 LEU 168 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.93 3n3dA1 LEU 168 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 3n3dA1 ASN 169 H 0.02 0.63 -0.02 -0.55 8.53 8.62 3n3dA1 ASN 169 HA -0.01 0.00 0.41 -0.75 4.76 4.41 3n3dA1 ASN 169 HB2 0.10 0.09 0.05 -0.04 2.88 3.08 3n3dA1 ASN 169 HB3 0.10 -0.02 0.01 -0.04 2.79 2.83 3n3dA1 ASN 169 HD21 0.04 -0.06 -0.09 -0.04 7.03 6.88 3n3dA1 ASN 169 HD22 0.06 0.00 -0.09 -0.04 7.74 7.67 3n3dA1 GLU 170 H -0.02 0.40 -0.39 -0.55 8.60 8.05 3n3dA1 GLU 170 HA -0.02 0.02 0.51 -0.75 4.29 4.05 3n3dA1 GLU 170 HB2 0.03 0.08 0.04 -0.04 2.09 2.20 3n3dA1 GLU 170 HB3 -0.11 0.10 0.21 -0.04 1.99 2.15 3n3dA1 GLU 170 HG2 -0.05 0.00 -0.09 -0.04 2.34 2.16 3n3dA1 GLU 170 HG3 0.00 -0.04 -0.09 -0.04 2.34 2.17 3n3dA1 ILE 171 H -0.27 0.64 0.06 -0.55 8.25 8.12 3n3dA1 ILE 171 HA -0.14 0.02 0.40 -0.75 4.18 3.71 3n3dA1 ILE 171 HB -0.21 -0.06 0.11 -0.04 1.89 1.69 3n3dA1 ILE 171 HG12 -0.48 0.23 0.16 -0.04 1.49 1.36 3n3dA1 ILE 171 HG13 -0.23 0.01 -0.12 -0.04 1.21 0.83 3n3dA1 ILE 171 HG23 -0.59 0.05 0.06 -0.04 0.93 0.41 3n3dA1 ILE 171 HD13 -0.31 -0.02 0.01 -0.04 0.88 0.53 3n3dA1 ALA 172 H -0.12 0.59 -0.25 -0.55 8.40 8.07 3n3dA1 ALA 172 HA -0.06 -0.03 0.55 -0.75 4.34 4.04 3n3dA1 ALA 172 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 3n3dA1 GLY 173 H -0.09 0.40 -0.22 -0.55 8.43 7.97 3n3dA1 GLY 173 HA2 -0.07 0.03 0.59 -0.51 4.01 4.05 3n3dA1 GLY 173 HA3 -0.11 0.13 0.37 -0.51 4.01 3.89 3n3dA1 LYS 174 H -0.07 0.59 0.17 -0.55 8.42 8.55 3n3dA1 LYS 174 HA -0.02 0.11 0.27 -0.75 4.32 3.92 3n3dA1 LYS 174 HB2 -0.05 0.20 0.06 -0.04 1.87 2.05 3n3dA1 LYS 174 HB3 -0.04 -0.09 0.05 -0.04 1.79 1.68 3n3dA1 LYS 174 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 3n3dA1 LYS 174 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.38 3n3dA1 LYS 174 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 3n3dA1 LYS 174 HD3 -0.01 -0.05 -0.07 -0.04 1.68 1.51 3n3dA1 LYS 174 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 3n3dA1 LYS 174 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3n3dA1 THR 175 H -0.01 0.42 -0.06 -0.55 8.28 8.08 3n3dA1 THR 175 HA 0.12 0.20 0.92 -0.75 4.39 4.88 3n3dA1 THR 175 HB 0.04 0.09 0.09 -0.04 4.32 4.50 3n3dA1 THR 175 HG23 0.27 -0.02 -0.05 -0.04 1.22 1.38 3n3dA1 ALA 176 H 0.01 0.38 0.07 -0.55 8.40 8.32 3n3dA1 ALA 176 HA 0.12 0.03 0.32 -0.75 4.34 4.07 3n3dA1 ALA 176 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 3n3dA1 GLU 177 H 0.02 0.25 -0.28 -0.55 8.60 8.05 3n3dA1 GLU 177 HA -0.01 -0.01 0.27 -0.75 4.29 3.80 3n3dA1 GLU 177 HB2 -0.03 0.18 0.18 -0.04 2.09 2.37 3n3dA1 GLU 177 HB3 -0.02 0.11 0.03 -0.04 1.99 2.07 3n3dA1 GLU 177 HG2 -0.04 0.11 0.03 -0.04 2.34 2.41 3n3dA1 GLU 177 HG3 -0.03 -0.09 -0.10 -0.04 2.34 2.08 3n3dA1 LEU 178 H 0.02 0.26 -0.31 -0.55 8.37 7.79 3n3dA1 LEU 178 HA -0.04 0.05 0.47 -0.75 4.35 4.07 3n3dA1 LEU 178 HB2 -0.06 0.14 0.02 -0.04 1.64 1.70 3n3dA1 LEU 178 HB3 -0.26 -0.03 -0.10 -0.04 1.64 1.22 3n3dA1 LEU 178 HG -0.02 0.03 -0.05 -0.04 1.64 1.55 3n3dA1 LEU 178 HD13 0.00 0.02 -0.02 -0.04 0.93 0.88 3n3dA1 LEU 178 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 3n3dA1 PHE 179 H 0.18 0.30 -0.27 -0.55 8.34 7.99 3n3dA1 PHE 179 HA -0.09 0.03 0.60 -0.75 4.62 4.41 3n3dA1 PHE 179 HB2 -0.12 0.23 0.19 -0.04 3.15 3.41 3n3dA1 PHE 179 HB3 -0.22 -0.03 0.05 -0.04 3.06 2.82 3n3dA1 PHE 179 HD2 -0.28 0.10 0.05 -0.04 7.28 7.10 3n3dA1 PHE 179 HE2 -0.16 0.03 -0.07 -0.04 7.38 7.14 3n3dA1 PHE 179 HZ -0.82 0.01 -0.07 -0.04 7.32 6.39 3n3dA1 ALA 180 H 0.07 0.57 -0.09 -0.55 8.40 8.40 3n3dA1 ALA 180 HA -0.03 0.03 0.51 -0.75 4.34 4.09 3n3dA1 ALA 180 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 3n3dA1 LEU 181 H -0.02 0.67 -0.12 -0.55 8.37 8.36 3n3dA1 LEU 181 HA -0.02 -0.00 0.41 -0.75 4.35 3.99 3n3dA1 LEU 181 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 3n3dA1 LEU 181 HB3 -0.02 0.06 0.13 -0.04 1.64 1.77 3n3dA1 LEU 181 HG -0.06 -0.02 -0.21 -0.04 1.64 1.31 3n3dA1 LEU 181 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.48 3n3dA1 LEU 181 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.91 3n3dA1 SER 182 H 0.00 0.50 -0.25 -0.55 8.46 8.17 3n3dA1 SER 182 HA 0.21 -0.00 0.38 -0.75 4.49 4.32 3n3dA1 SER 182 HB2 0.04 0.13 0.21 -0.04 3.95 4.29 3n3dA1 SER 182 HB3 0.18 -0.00 0.01 -0.04 3.93 4.08 3n3dA1 CYS 183 H -0.02 0.55 -0.14 -0.55 8.50 8.35 3n3dA1 CYS 183 HA -0.19 0.08 0.29 -0.75 4.58 4.01 3n3dA1 CYS 183 HB2 -0.27 0.09 0.06 -0.04 2.97 2.81 3n3dA1 CYS 183 HB3 -1.14 -0.06 0.02 -0.04 2.97 1.74 3n3dA1 TYR 184 H 0.01 0.53 -0.28 -0.55 8.29 8.00 3n3dA1 TYR 184 HA -0.18 0.00 0.39 -0.75 4.56 4.02 3n3dA1 TYR 184 HB2 -0.12 -0.00 0.04 -0.04 3.06 2.93 3n3dA1 TYR 184 HB3 -0.10 0.09 0.10 -0.04 2.98 3.03 3n3dA1 TYR 184 HD2 -0.09 0.02 -0.09 -0.04 7.15 6.95 3n3dA1 TYR 184 HE2 -0.05 -0.00 -0.07 -0.04 6.85 6.69 3n3dA1 GLN 185 H 0.07 0.72 -0.05 -0.55 8.47 8.67 3n3dA1 GLN 185 HA -0.06 -0.02 0.42 -0.75 4.36 3.95 3n3dA1 GLN 185 HB2 0.29 0.12 0.12 -0.04 2.15 2.63 3n3dA1 GLN 185 HB3 0.30 -0.04 -0.01 -0.04 2.02 2.22 3n3dA1 GLN 185 HG2 0.01 0.04 0.05 -0.04 2.40 2.46 3n3dA1 GLN 185 HG3 -0.15 -0.01 -0.03 -0.04 2.39 2.16 3n3dA1 GLN 185 HE21 0.07 0.07 0.06 -0.04 6.97 7.13 3n3dA1 GLN 185 HE22 -0.02 -0.04 -0.08 -0.04 7.69 7.52 3n3dA1 GLY 186 H -0.26 0.56 -0.12 -0.55 8.43 8.06 3n3dA1 GLY 186 HA2 -1.44 -0.03 0.32 -0.51 4.01 2.35 3n3dA1 GLY 186 HA3 -0.82 0.25 0.33 -0.51 4.01 3.26 3n3dA1 ALA 187 H -0.21 0.41 -0.32 -0.55 8.40 7.73 3n3dA1 ALA 187 HA -0.01 0.18 0.35 -0.75 4.34 4.10 3n3dA1 ALA 187 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 3n3dA1 GLN 188 H -0.31 0.54 -0.13 -0.55 8.47 8.02 3n3dA1 GLN 188 HA -0.19 0.03 0.49 -0.75 4.36 3.93 3n3dA1 GLN 188 HB2 -0.72 0.06 0.11 -0.04 2.15 1.56 3n3dA1 GLN 188 HB3 -0.34 0.04 0.11 -0.04 2.02 1.79 3n3dA1 GLN 188 HG2 -0.19 -0.07 -0.05 -0.04 2.40 2.05 3n3dA1 GLN 188 HG3 -0.14 -0.01 -0.04 -0.04 2.39 2.16 3n3dA1 GLN 188 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.83 3n3dA1 GLN 188 HE22 -0.10 0.01 0.08 -0.04 7.69 7.64 3n3dA1 LEU 189 H -0.15 0.79 -0.03 -0.55 8.37 8.44 3n3dA1 LEU 189 HA -0.04 -0.00 0.49 -0.75 4.35 4.04 3n3dA1 LEU 189 HB2 -0.10 0.10 0.08 -0.04 1.64 1.68 3n3dA1 LEU 189 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 3n3dA1 LEU 189 HG 0.03 0.03 0.04 -0.04 1.64 1.70 3n3dA1 LEU 189 HD13 0.23 -0.02 -0.11 -0.04 0.93 0.99 3n3dA1 LEU 189 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 3n3dA1 ALA 190 H -0.11 0.39 -0.30 -0.55 8.40 7.83 3n3dA1 ALA 190 HA -0.03 -0.06 0.33 -0.75 4.34 3.82 3n3dA1 ALA 190 HB3 -0.04 0.03 0.12 -0.04 1.41 1.47 3n3dA1 GLY 191 H -0.06 0.26 -0.77 -0.55 8.43 7.31 3n3dA1 GLY 191 HA2 -0.04 0.06 0.31 -0.51 4.01 3.83 3n3dA1 GLY 191 HA3 -0.02 -0.05 0.45 -0.51 4.01 3.88 3n3dA1 ALA 192 H -0.03 0.58 -0.01 -0.55 8.40 8.40 3n3dA1 ALA 192 HA 0.05 0.22 0.31 -0.75 4.34 4.16 3n3dA1 ALA 192 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.37 3n3dA1 PRO 193 HA -0.00 0.16 0.63 -0.51 4.44 4.72 3n3dA1 PRO 193 HB2 -0.00 -0.15 0.09 -0.04 2.28 2.18 3n3dA1 PRO 193 HB3 0.01 0.09 0.19 -0.04 2.02 2.26 3n3dA1 PRO 193 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 3n3dA1 PRO 193 HG3 0.04 0.10 0.15 -0.04 2.03 2.28 3n3dA1 PRO 193 HD2 0.07 0.11 0.27 -0.04 3.68 4.09 3n3dA1 PRO 193 HD3 0.05 0.28 0.28 -0.04 3.65 4.22 3n3dA1 GLN 194 H -0.01 0.19 0.18 -0.55 8.47 8.28 3n3dA1 GLN 194 HA -0.02 0.09 0.35 -0.75 4.36 4.02 3n3dA1 GLN 194 HB2 -0.01 0.00 0.16 -0.04 2.15 2.26 3n3dA1 GLN 194 HB3 -0.01 0.03 -0.01 -0.04 2.02 2.00 3n3dA1 GLN 194 HG2 -0.01 0.04 0.09 -0.04 2.40 2.47 3n3dA1 GLN 194 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 3n3dA1 GLN 194 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3n3dA1 GLN 194 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 3n3dA1 SER 195 H -0.02 0.10 -0.22 -0.55 8.46 7.77 3n3dA1 SER 195 HA -0.02 0.08 0.38 -0.75 4.49 4.18 3n3dA1 SER 195 HB2 -0.02 0.09 0.07 -0.04 3.95 4.05 3n3dA1 SER 195 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 3n3dA1 VAL 196 H -0.06 0.33 -0.32 -0.55 8.24 7.64 3n3dA1 VAL 196 HA -0.14 0.15 0.66 -0.75 4.13 4.04 3n3dA1 VAL 196 HB -0.09 0.14 0.09 -0.04 2.12 2.22 3n3dA1 VAL 196 HG13 -0.17 -0.00 -0.09 -0.04 0.97 0.67 3n3dA1 VAL 196 HG23 -0.30 -0.01 0.07 -0.04 0.95 0.67 3n3dA1 ILE 197 H -0.05 0.40 -0.10 -0.55 8.25 7.95 3n3dA1 ILE 197 HA -0.09 0.02 0.31 -0.75 4.18 3.66 3n3dA1 ILE 197 HB -0.04 0.03 0.08 -0.04 1.89 1.91 3n3dA1 ILE 197 HG12 -0.21 -0.05 -0.16 -0.04 1.49 1.03 3n3dA1 ILE 197 HG13 -0.09 0.00 -0.18 -0.04 1.21 0.90 3n3dA1 ILE 197 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.71 3n3dA1 ILE 197 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.58 3n3dA1 ASP 198 H -0.01 0.64 -0.15 -0.55 8.40 8.32 3n3dA1 ASP 198 HA 0.03 0.01 0.33 -0.75 4.63 4.24 3n3dA1 ASP 198 HB2 -0.01 0.08 0.03 -0.04 2.71 2.78 3n3dA1 ASP 198 HB3 0.00 -0.03 0.07 -0.04 2.70 2.70 3n3dA1 ARG 199 H -0.02 0.39 -0.70 -0.55 8.46 7.59 3n3dA1 ARG 199 HA -0.00 0.12 0.88 -0.75 4.34 4.59 3n3dA1 ARG 199 HB2 -0.01 0.22 0.03 -0.04 1.90 2.10 3n3dA1 ARG 199 HB3 0.03 -0.04 -0.02 -0.04 1.80 1.72 3n3dA1 ARG 199 HG2 0.01 -0.08 0.02 -0.04 1.67 1.57 3n3dA1 ARG 199 HG3 -0.00 -0.03 -0.18 -0.04 1.67 1.42 3n3dA1 ARG 199 HD2 -0.00 0.05 -0.08 -0.04 3.22 3.15 3n3dA1 ARG 199 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 3n3dA1 THR 200 H -0.04 0.38 -0.07 -0.55 8.28 8.00 3n3dA1 THR 200 HA -0.28 0.08 0.23 -0.75 4.39 3.67 3n3dA1 THR 200 HB -0.33 -0.11 -0.36 -0.04 4.32 3.49 3n3dA1 THR 200 HG23 -0.44 0.09 -0.08 -0.04 1.22 0.75 3n3dA1 ARG 201 H -0.01 0.21 -0.15 -0.55 8.46 7.96 3n3dA1 ARG 201 HA -0.06 0.08 0.42 -0.75 4.34 4.03 3n3dA1 ARG 201 HB2 -0.10 0.05 0.04 -0.04 1.90 1.86 3n3dA1 ARG 201 HB3 -0.04 0.03 0.05 -0.04 1.80 1.80 3n3dA1 ARG 201 HG2 -0.05 0.02 -0.20 -0.04 1.67 1.39 3n3dA1 ARG 201 HG3 -0.07 -0.05 -0.03 -0.04 1.67 1.48 3n3dA1 ARG 201 HD2 -0.19 0.01 -0.05 -0.04 3.22 2.95 3n3dA1 ARG 201 HD3 -0.11 0.02 -0.05 -0.04 3.22 3.04 3n3dA1 ASP 202 H -0.02 0.17 -0.22 -0.55 8.40 7.78 3n3dA1 ASP 202 HA -0.00 0.01 0.38 -0.75 4.63 4.27 3n3dA1 ASP 202 HB2 0.00 0.12 0.06 -0.04 2.71 2.86 3n3dA1 ASP 202 HB3 0.00 0.01 0.01 -0.04 2.70 2.69 3n3dA1 ILE 203 H -0.01 0.56 -0.22 -0.55 8.25 8.03 3n3dA1 ILE 203 HA 0.04 0.03 0.52 -0.75 4.18 4.02 3n3dA1 ILE 203 HB 0.03 0.10 0.12 -0.04 1.89 2.10 3n3dA1 ILE 203 HG12 0.12 -0.02 -0.03 -0.04 1.49 1.52 3n3dA1 ILE 203 HG13 0.06 -0.02 -0.01 -0.04 1.21 1.20 3n3dA1 ILE 203 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.95 3n3dA1 ILE 203 HD13 0.20 0.03 -0.25 -0.04 0.88 0.82 3n3dA1 GLY 204 H -0.06 0.65 -0.12 -0.55 8.43 8.35 3n3dA1 GLY 204 HA2 -0.08 -0.01 0.18 -0.51 4.01 3.60 3n3dA1 GLY 204 HA3 -0.04 0.05 0.09 -0.51 4.01 3.61 3n3dA1 ILE 205 H -0.02 0.77 -0.04 -0.55 8.25 8.41 3n3dA1 ILE 205 HA -0.02 -0.01 0.44 -0.75 4.18 3.84 3n3dA1 ILE 205 HB 0.00 0.08 0.12 -0.04 1.89 2.05 3n3dA1 ILE 205 HG12 -0.03 0.18 0.03 -0.04 1.49 1.63 3n3dA1 ILE 205 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.05 3n3dA1 ILE 205 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 3n3dA1 ILE 205 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 3n3dA1 ALA 206 H 0.02 0.54 -0.22 -0.55 8.40 8.19 3n3dA1 ALA 206 HA 0.19 -0.04 0.34 -0.75 4.34 4.08 3n3dA1 ALA 206 HB3 0.07 0.06 0.12 -0.04 1.41 1.61 3n3dA1 ILE 207 H -0.07 0.59 -0.07 -0.55 8.25 8.15 3n3dA1 ILE 207 HA -0.08 0.03 0.39 -0.75 4.18 3.76 3n3dA1 ILE 207 HB -0.34 0.07 0.11 -0.04 1.89 1.70 3n3dA1 ILE 207 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.43 3n3dA1 ILE 207 HG13 -0.03 0.07 0.09 -0.04 1.21 1.29 3n3dA1 ILE 207 HG23 -0.50 -0.01 -0.15 -0.04 0.93 0.22 3n3dA1 ILE 207 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.62 3n3dA1 GLY 208 H -0.29 0.61 -0.12 -0.55 8.43 8.08 3n3dA1 GLY 208 HA2 -0.75 0.01 0.35 -0.51 4.01 3.12 3n3dA1 GLY 208 HA3 -0.23 0.04 0.30 -0.51 4.01 3.61 3n3dA1 CYS 209 H -0.11 0.72 -0.06 -0.55 8.50 8.50 3n3dA1 CYS 209 HA -0.15 -0.03 0.43 -0.75 4.58 4.07 3n3dA1 CYS 209 HB2 -0.17 0.14 0.16 -0.04 2.97 3.06 3n3dA1 CYS 209 HB3 -0.57 -0.06 -0.02 -0.04 2.97 2.29 3n3dA1 ALA 210 H -0.06 0.63 -0.09 -0.55 8.40 8.33 3n3dA1 ALA 210 HA -0.02 -0.06 0.50 -0.75 4.34 4.01 3n3dA1 ALA 210 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 3n3dA1 TYR 211 H -0.02 0.63 -0.14 -0.55 8.29 8.21 3n3dA1 TYR 211 HA -0.05 0.06 0.37 -0.75 4.56 4.20 3n3dA1 TYR 211 HB2 -0.28 0.06 0.07 -0.04 3.06 2.87 3n3dA1 TYR 211 HB3 -0.28 0.07 0.14 -0.04 2.98 2.87 3n3dA1 TYR 211 HD2 0.06 0.05 -0.07 -0.04 7.15 7.14 3n3dA1 TYR 211 HE2 0.14 0.01 -0.03 -0.04 6.85 6.93 3n3dA1 GLN 212 H 0.01 0.57 -0.15 -0.55 8.47 8.35 3n3dA1 GLN 212 HA -0.07 0.03 0.51 -0.75 4.36 4.08 3n3dA1 GLN 212 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 3n3dA1 GLN 212 HB3 -0.06 0.10 0.14 -0.04 2.02 2.16 3n3dA1 GLN 212 HG2 -0.09 -0.03 0.02 -0.04 2.40 2.26 3n3dA1 GLN 212 HG3 -0.01 -0.06 -0.11 -0.04 2.39 2.16 3n3dA1 GLN 212 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 3n3dA1 GLN 212 HE22 0.03 -0.10 0.02 -0.04 7.69 7.60 3n3dA1 MET 213 H -0.03 0.55 -0.11 -0.55 8.47 8.33 3n3dA1 MET 213 HA 0.09 -0.09 0.40 -0.75 4.52 4.16 3n3dA1 MET 213 HB2 -0.00 0.21 0.24 -0.04 2.15 2.55 3n3dA1 MET 213 HB3 0.02 -0.06 0.02 -0.04 2.03 1.97 3n3dA1 MET 213 HG2 0.10 -0.11 0.03 -0.04 2.63 2.61 3n3dA1 MET 213 HG3 0.00 0.14 0.06 -0.04 2.56 2.72 3n3dA1 MET 213 HE3 -0.19 -0.02 -0.09 -0.04 2.10 1.75 3n3dA1 LEU 214 H -0.04 0.59 -0.15 -0.55 8.37 8.23 3n3dA1 LEU 214 HA -0.01 -0.04 0.43 -0.75 4.35 3.98 3n3dA1 LEU 214 HB2 -0.07 0.15 0.14 -0.04 1.64 1.82 3n3dA1 LEU 214 HB3 -0.07 0.00 -0.02 -0.04 1.64 1.51 3n3dA1 LEU 214 HG 0.00 -0.12 0.05 -0.04 1.64 1.53 3n3dA1 LEU 214 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3n3dA1 LEU 214 HD23 0.02 0.05 -0.03 -0.04 0.89 0.88 3n3dA1 ASP 215 H -0.11 0.39 -0.35 -0.55 8.40 7.78 3n3dA1 ASP 215 HA -0.07 0.08 0.66 -0.75 4.63 4.55 3n3dA1 ASP 215 HB2 -0.09 0.17 0.21 -0.04 2.71 2.97 3n3dA1 ASP 215 HB3 -0.04 -0.07 -0.00 -0.04 2.70 2.55 3n3dA1 ASP 216 H 0.02 0.49 -0.00 -0.55 8.40 8.36 3n3dA1 ASP 216 HA 0.08 0.03 0.50 -0.75 4.63 4.49 3n3dA1 ASP 216 HB2 0.08 0.23 0.20 -0.04 2.71 3.19 3n3dA1 ASP 216 HB3 0.10 -0.19 0.06 -0.04 2.70 2.62 3n3dA1 ILE 217 H 0.03 0.51 -0.15 -0.55 8.25 8.10 3n3dA1 ILE 217 HA 0.07 -0.03 0.45 -0.75 4.18 3.92 3n3dA1 ILE 217 HB 0.02 0.15 0.14 -0.04 1.89 2.16 3n3dA1 ILE 217 HG12 0.02 -0.04 -0.00 -0.04 1.49 1.43 3n3dA1 ILE 217 HG13 0.02 0.00 -0.02 -0.04 1.21 1.18 3n3dA1 ILE 217 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 3n3dA1 ILE 217 HD13 0.02 -0.00 -0.26 -0.04 0.88 0.60 3n3dA1 LEU 218 H 0.02 0.41 -0.26 -0.55 8.37 7.99 3n3dA1 LEU 218 HA 0.02 -0.02 0.24 -0.75 4.35 3.84 3n3dA1 LEU 218 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 3n3dA1 LEU 218 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.61 3n3dA1 LEU 218 HG -0.01 0.27 0.14 -0.04 1.64 2.01 3n3dA1 LEU 218 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 3n3dA1 LEU 218 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 3n3dA1 ASP 219 H 0.03 0.24 -0.56 -0.55 8.40 7.56 3n3dA1 ASP 219 HA -0.08 -0.00 0.52 -0.75 4.63 4.31 3n3dA1 ASP 219 HB2 0.05 0.24 0.12 -0.04 2.71 3.08 3n3dA1 ASP 219 HB3 -0.36 -0.09 -0.07 -0.04 2.70 2.14 3n3dA1 TYR 220 H 0.19 0.32 -0.09 -0.55 8.29 8.16 3n3dA1 TYR 220 HA 0.02 0.14 0.64 -0.75 4.56 4.60 3n3dA1 TYR 220 HB2 0.01 0.04 0.06 -0.04 3.06 3.12 3n3dA1 TYR 220 HB3 0.02 -0.06 0.09 -0.04 2.98 3.00 3n3dA1 TYR 220 HD2 0.02 0.15 0.01 -0.04 7.15 7.29 3n3dA1 TYR 220 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 3n3dA1 ALA 221 H 0.06 0.11 -0.51 -0.55 8.40 7.51 3n3dA1 ALA 221 HA 0.06 0.04 0.51 -0.75 4.34 4.19 3n3dA1 ALA 221 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.39 3n3dA1 GLY 222 H 0.02 0.04 0.09 -0.55 8.43 8.04 3n3dA1 GLY 222 HA2 0.01 -0.03 0.32 -0.51 4.01 3.81 3n3dA1 GLY 222 HA3 0.01 0.04 0.50 -0.51 4.01 4.05 3n3dA1 ASP 223 H 0.00 0.16 0.14 -0.55 8.40 8.16 3n3dA1 ASP 223 HA 0.01 0.12 0.54 -0.75 4.63 4.54 3n3dA1 ASP 223 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 3n3dA1 ASP 223 HB3 0.00 -0.04 0.05 -0.04 2.70 2.68 3n3dA1 PRO 224 HA 0.02 0.15 0.34 -0.51 4.44 4.45 3n3dA1 PRO 224 HB2 -0.00 0.01 -0.09 -0.04 2.28 2.15 3n3dA1 PRO 224 HB3 0.01 0.08 0.06 -0.04 2.02 2.14 3n3dA1 PRO 224 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 3n3dA1 PRO 224 HG3 -0.00 0.09 0.12 -0.04 2.03 2.20 3n3dA1 PRO 224 HD2 -0.00 -0.09 0.11 -0.04 3.68 3.66 3n3dA1 PRO 224 HD3 0.00 0.26 0.34 -0.04 3.65 4.22 3n3dA1 LYS 225 H -0.00 0.10 -0.05 -0.55 8.42 7.91 3n3dA1 LYS 225 HA -0.01 0.17 0.61 -0.75 4.32 4.34 3n3dA1 LYS 225 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 3n3dA1 LYS 225 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 3n3dA1 LYS 225 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.45 3n3dA1 LYS 225 HG3 -0.03 0.02 -0.05 -0.04 1.46 1.36 3n3dA1 LYS 225 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 3n3dA1 LYS 225 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 3n3dA1 LYS 225 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 3n3dA1 LYS 225 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 3n3dA1 ARG 226 H 0.00 0.19 -0.52 -0.55 8.46 7.59 3n3dA1 ARG 226 HA 0.00 0.11 0.93 -0.75 4.34 4.63 3n3dA1 ARG 226 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 3n3dA1 ARG 226 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 3n3dA1 ARG 226 HG2 0.00 0.08 -0.26 -0.04 1.67 1.45 3n3dA1 ARG 226 HG3 -0.00 -0.06 -0.12 -0.04 1.67 1.44 3n3dA1 ARG 226 HD2 0.00 0.03 -0.00 -0.04 3.22 3.20 3n3dA1 ARG 226 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 3n3dA1 THR 227 H 0.01 0.06 0.12 -0.55 8.28 7.91 3n3dA1 THR 227 HA 0.01 0.07 0.25 -0.75 4.39 3.96 3n3dA1 THR 227 HB 0.01 -0.04 0.11 -0.04 4.32 4.35 3n3dA1 THR 227 HG23 0.00 -0.04 -0.24 -0.04 1.22 0.90 3n3dA1 GLN 228 H -0.01 0.11 0.18 -0.55 8.47 8.20 3n3dA1 GLN 228 HA -0.02 0.20 1.00 -0.75 4.36 4.79 3n3dA1 GLN 228 HB2 -0.07 -0.14 0.15 -0.04 2.15 2.04 3n3dA1 GLN 228 HB3 -0.06 -0.01 0.14 -0.04 2.02 2.05 3n3dA1 GLN 228 HG2 -0.02 0.09 -0.04 -0.04 2.40 2.39 3n3dA1 GLN 228 HG3 -0.06 0.11 0.06 -0.04 2.39 2.45 3n3dA1 GLN 228 HE21 -0.01 -0.32 0.08 -0.04 6.97 6.69 3n3dA1 GLN 228 HE22 -0.00 0.41 0.02 -0.04 7.69 8.07 3n3dA1 LYS 229 H -0.02 0.20 0.18 -0.55 8.42 8.24 3n3dA1 LYS 229 HA -0.01 0.09 0.57 -0.75 4.32 4.21 3n3dA1 LYS 229 HB2 -0.01 0.04 0.16 -0.04 1.87 2.01 3n3dA1 LYS 229 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 3n3dA1 LYS 229 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 3n3dA1 LYS 229 HG3 -0.01 0.01 0.05 -0.04 1.46 1.48 3n3dA1 LYS 229 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 3n3dA1 LYS 229 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3n3dA1 LYS 229 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3n3dA1 LYS 229 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 3n3dA1 PRO 230 HA -0.02 0.14 0.49 -0.51 4.44 4.54 3n3dA1 PRO 230 HB2 -0.07 0.05 0.01 -0.04 2.28 2.23 3n3dA1 PRO 230 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 3n3dA1 PRO 230 HG2 -0.04 0.15 0.08 -0.04 2.03 2.18 3n3dA1 PRO 230 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 3n3dA1 PRO 230 HD2 -0.06 0.12 0.10 -0.04 3.68 3.81 3n3dA1 PRO 230 HD3 -0.03 0.02 0.22 -0.04 3.65 3.82 3n3dA1 VAL 231 H -0.09 0.18 -0.22 -0.55 8.24 7.57 3n3dA1 VAL 231 HA -0.10 0.07 0.34 -0.75 4.13 3.69 3n3dA1 VAL 231 HB -0.11 0.04 0.02 -0.04 2.12 2.03 3n3dA1 VAL 231 HG13 -0.22 -0.01 -0.02 -0.04 0.97 0.68 3n3dA1 VAL 231 HG23 -0.35 0.00 -0.02 -0.04 0.95 0.55 3n3dA1 LEU 232 H -0.02 0.30 -0.25 -0.55 8.37 7.85 3n3dA1 LEU 232 HA 0.02 0.02 0.37 -0.75 4.35 4.01 3n3dA1 LEU 232 HB2 0.00 0.07 0.14 -0.04 1.64 1.81 3n3dA1 LEU 232 HB3 0.00 0.10 0.12 -0.04 1.64 1.82 3n3dA1 LEU 232 HG 0.02 0.01 0.01 -0.04 1.64 1.64 3n3dA1 LEU 232 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3n3dA1 LEU 232 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 3n3dA1 GLU 233 H -0.00 0.27 -0.19 -0.55 8.60 8.14 3n3dA1 GLU 233 HA 0.01 0.10 0.55 -0.75 4.29 4.19 3n3dA1 GLU 233 HB2 -0.00 0.01 0.13 -0.04 2.09 2.18 3n3dA1 GLU 233 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 3n3dA1 GLU 233 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 3n3dA1 GLU 233 HG3 0.00 -0.02 0.12 -0.04 2.34 2.40 3n3dA1 ASP 234 H -0.01 0.21 -0.26 -0.55 8.40 7.80 3n3dA1 ASP 234 HA -0.03 0.06 0.55 -0.75 4.63 4.46 3n3dA1 ASP 234 HB2 -0.01 0.01 0.24 -0.04 2.71 2.92 3n3dA1 ASP 234 HB3 0.03 0.12 0.06 -0.04 2.70 2.88 3n3dA1 LEU 235 H 0.05 0.66 0.03 -0.55 8.37 8.56 3n3dA1 LEU 235 HA 0.17 0.04 0.40 -0.75 4.35 4.21 3n3dA1 LEU 235 HB2 0.09 0.07 0.11 -0.04 1.64 1.87 3n3dA1 LEU 235 HB3 0.16 -0.01 -0.01 -0.04 1.64 1.73 3n3dA1 LEU 235 HG 0.11 0.10 0.07 -0.04 1.64 1.89 3n3dA1 LEU 235 HD13 0.14 -0.03 -0.04 -0.04 0.93 0.97 3n3dA1 LEU 235 HD23 0.27 -0.00 -0.04 -0.04 0.89 1.08 3n3dA1 ARG 236 H 0.06 0.36 -0.19 -0.55 8.46 8.13 3n3dA1 ARG 236 HA 0.15 0.10 0.22 -0.75 4.34 4.05 3n3dA1 ARG 236 HB2 0.05 0.06 0.12 -0.04 1.90 2.09 3n3dA1 ARG 236 HB3 0.07 -0.08 0.02 -0.04 1.80 1.78 3n3dA1 ARG 236 HG2 0.07 0.11 0.02 -0.04 1.67 1.83 3n3dA1 ARG 236 HG3 0.06 -0.00 0.07 -0.04 1.67 1.75 3n3dA1 ARG 236 HD2 0.03 -0.09 0.04 -0.04 3.22 3.16 3n3dA1 ARG 236 HD3 0.04 0.22 0.17 -0.04 3.22 3.60 3n3dA1 SER 237 H -0.02 0.27 -0.38 -0.55 8.46 7.79 3n3dA1 SER 237 HA 0.01 0.10 0.70 -0.75 4.49 4.55 3n3dA1 SER 237 HB2 -0.03 0.10 0.13 -0.04 3.95 4.11 3n3dA1 SER 237 HB3 -0.11 -0.02 0.07 -0.04 3.93 3.83 3n3dA1 GLY 238 H -0.20 0.22 -0.41 -0.55 8.43 7.49 3n3dA1 GLY 238 HA2 -0.53 0.10 0.27 -0.51 4.01 3.33 3n3dA1 GLY 238 HA3 -1.39 0.00 0.56 -0.51 4.01 2.68 3n3dA1 VAL 239 H -0.28 0.70 0.11 -0.55 8.24 8.22 3n3dA1 VAL 239 HA -0.31 0.16 0.79 -0.75 4.13 4.01 3n3dA1 VAL 239 HB -0.09 -0.01 0.16 -0.04 2.12 2.14 3n3dA1 VAL 239 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.72 3n3dA1 VAL 239 HG23 -0.14 0.03 -0.15 -0.04 0.95 0.64 3n3dA1 TYR 240 H -0.16 0.29 -0.00 -0.55 8.29 7.87 3n3dA1 TYR 240 HA 0.03 0.11 0.74 -0.75 4.56 4.69 3n3dA1 TYR 240 HB2 -0.03 0.04 0.14 -0.04 3.06 3.17 3n3dA1 TYR 240 HB3 -0.06 -0.06 -0.05 -0.04 2.98 2.77 3n3dA1 TYR 240 HD2 0.00 0.10 -0.18 -0.04 7.15 7.03 3n3dA1 TYR 240 HE2 0.05 0.01 -0.45 -0.04 6.85 6.43 3n3dA1 SER 241 H 0.20 0.19 0.02 -0.55 8.46 8.33 3n3dA1 SER 241 HA 0.15 0.14 0.35 -0.75 4.49 4.38 3n3dA1 SER 241 HB2 0.15 -0.08 0.13 -0.04 3.95 4.11 3n3dA1 SER 241 HB3 0.14 0.08 0.02 -0.04 3.93 4.13 3n3dA1 LEU 242 H -0.01 0.14 0.12 -0.55 8.37 8.07 3n3dA1 LEU 242 HA -0.47 0.05 0.12 -0.75 4.35 3.30 3n3dA1 LEU 242 HB2 -0.39 0.01 0.12 -0.04 1.64 1.34 3n3dA1 LEU 242 HB3 -0.09 0.05 0.09 -0.04 1.64 1.66 3n3dA1 LEU 242 HG -0.18 0.01 -0.18 -0.04 1.64 1.25 3n3dA1 LEU 242 HD13 -0.51 -0.00 -0.01 -0.04 0.93 0.36 3n3dA1 LEU 242 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 3n3dA1 PRO 243 HA -0.15 0.18 0.30 -0.51 4.44 4.26 3n3dA1 PRO 243 HB2 -0.64 0.05 -0.09 -0.04 2.28 1.56 3n3dA1 PRO 243 HB3 -0.14 -0.07 -0.30 -0.04 2.02 1.46 3n3dA1 PRO 243 HG2 0.14 0.18 -0.02 -0.04 2.03 2.28 3n3dA1 PRO 243 HG3 -0.01 0.02 -0.09 -0.04 2.03 1.90 3n3dA1 PRO 243 HD2 0.02 0.09 -0.23 -0.04 3.68 3.52 3n3dA1 PRO 243 HD3 0.00 -0.00 -0.10 -0.04 3.65 3.51 3n3dA1 LEU 244 H -0.43 0.30 -0.20 -0.55 8.37 7.50 3n3dA1 LEU 244 HA -0.38 0.05 0.51 -0.75 4.35 3.79 3n3dA1 LEU 244 HB2 -0.34 -0.02 0.02 -0.04 1.64 1.26 3n3dA1 LEU 244 HB3 -0.12 0.11 0.01 -0.04 1.64 1.60 3n3dA1 LEU 244 HG -0.38 0.03 -0.35 -0.04 1.64 0.89 3n3dA1 LEU 244 HD13 -0.43 -0.01 -0.02 -0.04 0.93 0.43 3n3dA1 LEU 244 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 3n3dA1 LEU 245 H -0.19 0.45 -0.23 -0.55 8.37 7.86 3n3dA1 LEU 245 HA -0.20 0.06 0.35 -0.75 4.35 3.80 3n3dA1 LEU 245 HB2 -0.08 0.06 0.02 -0.04 1.64 1.60 3n3dA1 LEU 245 HB3 -0.09 0.16 -0.07 -0.04 1.64 1.60 3n3dA1 LEU 245 HG -0.28 0.07 -0.13 -0.04 1.64 1.27 3n3dA1 LEU 245 HD13 -0.13 -0.00 -0.32 -0.04 0.93 0.43 3n3dA1 LEU 245 HD23 -0.42 -0.01 -0.14 -0.04 0.89 0.27 3n3dA1 LEU 246 H -0.18 0.46 -0.32 -0.55 8.37 7.79 3n3dA1 LEU 246 HA -0.09 0.04 0.56 -0.75 4.35 4.11 3n3dA1 LEU 246 HB2 -0.09 0.12 0.10 -0.04 1.64 1.72 3n3dA1 LEU 246 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 3n3dA1 LEU 246 HG -0.15 0.03 -0.02 -0.04 1.64 1.46 3n3dA1 LEU 246 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.65 3n3dA1 LEU 246 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3n3dA1 SER 247 H -0.15 0.29 -0.39 -0.55 8.46 7.67 3n3dA1 SER 247 HA 0.22 0.11 0.55 -0.75 4.49 4.62 3n3dA1 SER 247 HB2 -0.17 0.13 0.17 -0.04 3.95 4.05 3n3dA1 SER 247 HB3 0.30 -0.07 -0.01 -0.04 3.93 4.10 3n3dA1 LEU 248 H -0.27 0.33 -0.21 -0.55 8.37 7.67 3n3dA1 LEU 248 HA -0.38 -0.01 0.23 -0.75 4.35 3.44 3n3dA1 LEU 248 HB2 -0.17 0.13 0.08 -0.04 1.64 1.64 3n3dA1 LEU 248 HB3 -0.15 -0.01 0.00 -0.04 1.64 1.44 3n3dA1 LEU 248 HG -0.45 0.17 -0.02 -0.04 1.64 1.30 3n3dA1 LEU 248 HD13 -0.19 0.07 0.06 -0.04 0.93 0.82 3n3dA1 LEU 248 HD23 -0.64 -0.03 -0.05 -0.04 0.89 0.13 3n3dA1 SER 249 H -0.11 0.23 -0.36 -0.55 8.46 7.68 3n3dA1 SER 249 HA -0.08 0.04 0.35 -0.75 4.49 4.05 3n3dA1 SER 249 HB2 -0.20 0.10 0.03 -0.04 3.95 3.84 3n3dA1 SER 249 HB3 -0.18 -0.01 -0.02 -0.04 3.93 3.68 3n3dA1 HIS 250 H -0.10 0.28 -0.29 -0.55 8.41 7.76 3n3dA1 HIS 250 HA -0.20 0.03 0.46 -0.75 4.63 4.16 3n3dA1 HIS 250 HB2 -0.70 0.20 0.12 -0.04 3.26 2.84 3n3dA1 HIS 250 HB3 -1.22 -0.05 0.01 -0.04 3.20 1.90 3n3dA1 HIS 250 HD2 -0.07 -0.04 0.05 -0.04 6.97 6.87 3n3dA1 HIS 250 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 3n3dA1 ALA 251 H 0.04 0.31 -0.37 -0.55 8.40 7.84 3n3dA1 ALA 251 HA -0.02 0.14 0.72 -0.75 4.34 4.42 3n3dA1 ALA 251 HB3 -0.07 -0.01 -0.00 -0.04 1.41 1.29 3n3dA1 PRO 252 HA 0.14 0.13 0.31 -0.51 4.44 4.51 3n3dA1 PRO 252 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 3n3dA1 PRO 252 HB3 0.01 0.09 0.08 -0.04 2.02 2.15 3n3dA1 PRO 252 HG2 0.00 -0.07 0.09 -0.04 2.03 2.00 3n3dA1 PRO 252 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 3n3dA1 PRO 252 HD2 -0.00 0.09 0.04 -0.04 3.68 3.77 3n3dA1 PRO 252 HD3 -0.01 0.36 -0.07 -0.04 3.65 3.89 3n3dA1 ARG 253 H 0.03 0.14 -0.14 -0.55 8.46 7.95 3n3dA1 ARG 253 HA 0.08 0.11 0.44 -0.75 4.34 4.22 3n3dA1 ARG 253 HB2 0.02 -0.00 0.06 -0.04 1.90 1.94 3n3dA1 ARG 253 HB3 0.04 0.03 0.01 -0.04 1.80 1.83 3n3dA1 ARG 253 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 3n3dA1 ARG 253 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 3n3dA1 ARG 253 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3n3dA1 ARG 253 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 3n3dA1 ASP 254 H 0.00 0.13 -0.12 -0.55 8.40 7.87 3n3dA1 ASP 254 HA -0.02 0.05 0.45 -0.75 4.63 4.35 3n3dA1 ASP 254 HB2 -0.18 0.14 0.11 -0.04 2.71 2.73 3n3dA1 ASP 254 HB3 -0.17 0.01 -0.01 -0.04 2.70 2.48 3n3dA1 PHE 255 H 0.05 0.47 -0.16 -0.55 8.34 8.14 3n3dA1 PHE 255 HA 0.02 0.03 0.46 -0.75 4.62 4.38 3n3dA1 PHE 255 HB2 -0.01 0.14 0.09 -0.04 3.15 3.33 3n3dA1 PHE 255 HB3 -0.05 -0.01 -0.05 -0.04 3.06 2.90 3n3dA1 PHE 255 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 3n3dA1 PHE 255 HE2 0.02 0.11 -0.10 -0.04 7.38 7.37 3n3dA1 PHE 255 HZ 0.13 -0.03 -0.22 -0.04 7.32 7.16 3n3dA1 HIS 256 H 0.23 0.49 -0.10 -0.55 8.41 8.49 3n3dA1 HIS 256 HA 0.05 0.02 0.30 -0.75 4.63 4.24 3n3dA1 HIS 256 HB2 0.04 0.06 0.13 -0.04 3.26 3.46 3n3dA1 HIS 256 HB3 0.04 0.06 0.14 -0.04 3.20 3.40 3n3dA1 HIS 256 HD2 0.02 -0.00 -0.12 -0.04 6.97 6.82 3n3dA1 HIS 256 HE1 0.03 0.03 0.02 -0.04 7.75 7.78 3n3dA1 LYS 257 H 0.07 0.36 -0.43 -0.55 8.42 7.87 3n3dA1 LYS 257 HA -0.05 0.03 0.47 -0.75 4.32 4.01 3n3dA1 LYS 257 HB2 0.02 0.10 0.15 -0.04 1.87 2.09 3n3dA1 LYS 257 HB3 -0.01 0.13 0.13 -0.04 1.79 2.00 3n3dA1 LYS 257 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 3n3dA1 LYS 257 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 3n3dA1 LYS 257 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 3n3dA1 LYS 257 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 3n3dA1 LYS 257 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3n3dA1 LYS 257 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3n3dA1 LEU 258 H 0.02 0.36 -0.10 -0.55 8.37 8.10 3n3dA1 LEU 258 HA -0.02 0.03 0.45 -0.75 4.35 4.06 3n3dA1 LEU 258 HB2 0.09 0.11 0.14 -0.04 1.64 1.94 3n3dA1 LEU 258 HB3 0.05 -0.04 0.08 -0.04 1.64 1.69 3n3dA1 LEU 258 HG -0.02 0.05 0.08 -0.04 1.64 1.71 3n3dA1 LEU 258 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.86 3n3dA1 LEU 258 HD23 -0.11 -0.01 0.05 -0.04 0.89 0.78 3n3dA1 LEU 259 H 0.01 0.47 -0.11 -0.55 8.37 8.19 3n3dA1 LEU 259 HA 0.09 0.11 0.57 -0.75 4.35 4.36 3n3dA1 LEU 259 HB2 0.01 0.03 -0.07 -0.04 1.64 1.57 3n3dA1 LEU 259 HB3 0.11 0.02 0.07 -0.04 1.64 1.80 3n3dA1 LEU 259 HG 0.09 0.03 -0.03 -0.04 1.64 1.68 3n3dA1 LEU 259 HD13 -0.37 -0.02 -0.14 -0.04 0.93 0.36 3n3dA1 LEU 259 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 3n3dA1 LYS 260 H -0.12 0.31 -0.35 -0.55 8.42 7.70 3n3dA1 LYS 260 HA -0.14 0.06 0.51 -0.75 4.32 4.00 3n3dA1 LYS 260 HB2 -0.40 0.37 0.21 -0.04 1.87 2.01 3n3dA1 LYS 260 HB3 -0.13 -0.03 -0.01 -0.04 1.79 1.58 3n3dA1 LYS 260 HG2 -0.09 -0.02 0.04 -0.04 1.46 1.34 3n3dA1 LYS 260 HG3 -0.28 -0.02 0.07 -0.04 1.46 1.19 3n3dA1 LYS 260 HD2 -0.11 0.01 0.01 -0.04 1.69 1.55 3n3dA1 LYS 260 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.53 3n3dA1 LYS 260 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3n3dA1 LYS 260 HE3 0.13 -0.02 0.00 -0.04 2.99 3.06 3n3dA1 LYS 261 H -0.03 0.17 -0.33 -0.55 8.42 7.67 3n3dA1 LYS 261 HA -0.03 0.03 0.31 -0.75 4.32 3.88 3n3dA1 LYS 261 HB2 0.01 0.12 -0.02 -0.04 1.87 1.94 3n3dA1 LYS 261 HB3 -0.00 -0.09 -0.23 -0.04 1.79 1.43 3n3dA1 LYS 261 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 3n3dA1 LYS 261 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 3n3dA1 LYS 261 HD2 -0.01 0.20 0.12 -0.04 1.69 1.95 3n3dA1 LYS 261 HD3 -0.01 -0.10 -0.03 -0.04 1.68 1.51 3n3dA1 LYS 261 HE2 -0.04 0.05 0.02 -0.04 2.99 2.99 3n3dA1 LYS 261 HE3 -0.05 -0.04 0.03 -0.04 2.99 2.90 3n3dA1 LYS 262 H 0.07 0.17 -0.38 -0.55 8.42 7.72 3n3dA1 LYS 262 HA 0.22 0.16 0.32 -0.75 4.32 4.27 3n3dA1 LYS 262 HB2 -0.08 0.06 0.21 -0.04 1.87 2.02 3n3dA1 LYS 262 HB3 -0.09 0.08 0.21 -0.04 1.79 1.94 3n3dA1 LYS 262 HG2 0.00 0.11 -0.06 -0.04 1.46 1.47 3n3dA1 LYS 262 HG3 -0.10 0.28 -0.44 -0.04 1.46 1.16 3n3dA1 LYS 262 HD2 -0.40 -0.07 0.00 -0.04 1.69 1.17 3n3dA1 LYS 262 HD3 -1.46 0.01 0.00 -0.04 1.68 0.19 3n3dA1 LYS 262 HE2 -0.13 0.04 0.05 -0.04 2.99 2.91 3n3dA1 LYS 262 HE3 -0.14 0.05 0.04 -0.04 2.99 2.90 3n3dA1 GLN 263 H 0.02 0.00 0.31 -0.55 8.47 8.26 3n3dA1 GLN 263 HA 0.08 0.05 0.38 -0.75 4.36 4.10 3n3dA1 GLN 263 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 3n3dA1 GLN 263 HB3 0.05 0.01 0.13 -0.04 2.02 2.18 3n3dA1 GLN 263 HG2 0.01 0.00 0.34 -0.04 2.40 2.71 3n3dA1 GLN 263 HG3 -0.02 -0.02 0.15 -0.04 2.39 2.46 3n3dA1 GLN 263 HE21 0.04 -0.01 0.05 -0.04 6.97 7.01 3n3dA1 GLN 263 HE22 -0.11 -0.01 0.08 -0.04 7.69 7.60 3n3dA1 ALA 264 H 0.01 0.36 -0.23 -0.55 8.40 7.99 3n3dA1 ALA 264 HA 0.01 0.04 0.38 -0.75 4.34 4.01 3n3dA1 ALA 264 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 3n3dA1 MET 265 H 0.04 0.52 -0.78 -0.55 8.47 7.70 3n3dA1 MET 265 HA 0.02 -0.12 0.29 -0.75 4.52 3.95 3n3dA1 MET 265 HB2 0.06 0.15 0.04 -0.04 2.15 2.35 3n3dA1 MET 265 HB3 0.05 -0.11 -0.05 -0.04 2.03 1.88 3n3dA1 MET 265 HG2 0.05 0.07 0.10 -0.04 2.63 2.81 3n3dA1 MET 265 HG3 0.07 -0.01 -0.03 -0.04 2.56 2.54 3n3dA1 MET 265 HE3 0.10 -0.05 -0.13 -0.04 2.10 1.97 3n3dA1 THR 266 H 0.01 -0.03 0.21 -0.55 8.28 7.92 3n3dA1 THR 266 HA 0.01 0.32 0.60 -0.75 4.39 4.57 3n3dA1 THR 266 HB 0.01 -0.05 0.24 -0.04 4.32 4.48 3n3dA1 THR 266 HG23 -0.00 0.06 0.09 -0.04 1.22 1.33 3n3dA1 LEU 267 H 0.02 0.19 0.21 -0.55 8.37 8.25 3n3dA1 LEU 267 HA 0.03 0.17 0.51 -0.75 4.35 4.30 3n3dA1 LEU 267 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 3n3dA1 LEU 267 HB3 0.02 0.04 0.12 -0.04 1.64 1.78 3n3dA1 LEU 267 HG 0.01 -0.03 0.16 -0.04 1.64 1.74 3n3dA1 LEU 267 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 3n3dA1 LEU 267 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 3n3dA1 GLU 268 H 0.03 0.07 -0.03 -0.55 8.60 8.11 3n3dA1 GLU 268 HA 0.07 0.20 0.67 -0.75 4.29 4.48 3n3dA1 GLU 268 HB2 0.04 0.00 0.09 -0.04 2.09 2.18 3n3dA1 GLU 268 HB3 0.04 0.03 -0.00 -0.04 1.99 2.02 3n3dA1 GLU 268 HG2 0.15 -0.01 0.10 -0.04 2.34 2.54 3n3dA1 GLU 268 HG3 0.06 0.04 0.04 -0.04 2.34 2.45 3n3dA1 ASP 269 H 0.03 0.06 -0.28 -0.55 8.40 7.67 3n3dA1 ASP 269 HA -0.03 0.11 0.48 -0.75 4.63 4.43 3n3dA1 ASP 269 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 3n3dA1 ASP 269 HB3 0.01 0.13 0.06 -0.04 2.70 2.85 3n3dA1 ILE 270 H 0.06 0.28 -0.29 -0.55 8.25 7.76 3n3dA1 ILE 270 HA 0.10 0.08 0.52 -0.75 4.18 4.14 3n3dA1 ILE 270 HB 0.05 0.10 0.07 -0.04 1.89 2.06 3n3dA1 ILE 270 HG12 0.07 -0.01 -0.03 -0.04 1.49 1.47 3n3dA1 ILE 270 HG13 0.07 -0.03 -0.07 -0.04 1.21 1.14 3n3dA1 ILE 270 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 3n3dA1 ILE 270 HD13 0.04 0.04 -0.01 -0.04 0.88 0.90 3n3dA1 LYS 271 H 0.09 0.17 -0.33 -0.55 8.42 7.80 3n3dA1 LYS 271 HA 0.05 0.14 0.40 -0.75 4.32 4.16 3n3dA1 LYS 271 HB2 0.09 0.12 0.14 -0.04 1.87 2.18 3n3dA1 LYS 271 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 3n3dA1 LYS 271 HG2 0.03 0.05 -0.13 -0.04 1.46 1.36 3n3dA1 LYS 271 HG3 0.04 0.05 0.07 -0.04 1.46 1.58 3n3dA1 LYS 271 HD2 0.02 -0.08 0.05 -0.04 1.69 1.64 3n3dA1 LYS 271 HD3 0.00 0.15 0.03 -0.04 1.68 1.82 3n3dA1 LYS 271 HE2 0.01 0.08 0.11 -0.04 2.99 3.15 3n3dA1 LYS 271 HE3 0.02 -0.14 0.02 -0.04 2.99 2.84 3n3dA1 HIS 272 H 0.25 0.24 -0.41 -0.55 8.41 7.95 3n3dA1 HIS 272 HA 0.00 0.06 0.55 -0.75 4.63 4.49 3n3dA1 HIS 272 HB2 0.02 0.16 0.19 -0.04 3.26 3.59 3n3dA1 HIS 272 HB3 -0.01 -0.01 -0.02 -0.04 3.20 3.12 3n3dA1 HIS 272 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.89 3n3dA1 HIS 272 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 3n3dA1 VAL 273 H 0.17 0.42 -0.07 -0.55 8.24 8.21 3n3dA1 VAL 273 HA 0.24 0.01 0.45 -0.75 4.13 4.08 3n3dA1 VAL 273 HB 0.18 0.12 0.20 -0.04 2.12 2.59 3n3dA1 VAL 273 HG13 0.28 -0.01 -0.09 -0.04 0.97 1.11 3n3dA1 VAL 273 HG23 0.19 0.06 0.05 -0.04 0.95 1.21 3n3dA1 GLN 274 H 0.14 0.70 -0.09 -0.55 8.47 8.67 3n3dA1 GLN 274 HA 0.22 -0.03 0.44 -0.75 4.36 4.24 3n3dA1 GLN 274 HB2 0.07 0.10 0.15 -0.04 2.15 2.42 3n3dA1 GLN 274 HB3 0.08 0.02 0.02 -0.04 2.02 2.10 3n3dA1 GLN 274 HG2 0.11 -0.02 0.02 -0.04 2.40 2.47 3n3dA1 GLN 274 HG3 0.12 -0.02 0.02 -0.04 2.39 2.47 3n3dA1 GLN 274 HE21 -0.01 -0.24 0.05 -0.04 6.97 6.74 3n3dA1 GLN 274 HE22 -0.02 -0.07 -0.02 -0.04 7.69 7.54 3n3dA1 ALA 275 H 0.03 0.42 -0.33 -0.55 8.40 7.98 3n3dA1 ALA 275 HA -0.02 0.02 0.50 -0.75 4.34 4.09 3n3dA1 ALA 275 HB3 -0.09 0.03 0.12 -0.04 1.41 1.43 3n3dA1 LEU 276 H 0.03 0.55 -0.15 -0.55 8.37 8.26 3n3dA1 LEU 276 HA -0.15 0.03 0.52 -0.75 4.35 3.99 3n3dA1 LEU 276 HB2 0.07 0.13 0.18 -0.04 1.64 1.98 3n3dA1 LEU 276 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.47 3n3dA1 LEU 276 HG -0.10 0.15 0.01 -0.04 1.64 1.67 3n3dA1 LEU 276 HD13 -0.59 -0.02 -0.11 -0.04 0.93 0.16 3n3dA1 LEU 276 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.69 3n3dA1 VAL 277 H 0.18 0.62 -0.05 -0.55 8.24 8.44 3n3dA1 VAL 277 HA 0.17 0.02 0.41 -0.75 4.13 3.97 3n3dA1 VAL 277 HB 0.10 0.16 0.14 -0.04 2.12 2.47 3n3dA1 VAL 277 HG13 -0.16 -0.02 -0.16 -0.04 0.97 0.60 3n3dA1 VAL 277 HG23 -0.06 0.03 -0.02 -0.04 0.95 0.86 3n3dA1 ALA 278 H 0.03 0.54 -0.23 -0.55 8.40 8.20 3n3dA1 ALA 278 HA 0.00 -0.07 0.56 -0.75 4.34 4.07 3n3dA1 ALA 278 HB3 -0.01 0.05 0.12 -0.04 1.41 1.54 3n3dA1 GLN 279 H -0.12 0.36 -0.30 -0.55 8.47 7.87 3n3dA1 GLN 279 HA -0.17 0.02 0.47 -0.75 4.36 3.92 3n3dA1 GLN 279 HB2 -0.25 0.10 0.18 -0.04 2.15 2.13 3n3dA1 GLN 279 HB3 -0.60 0.10 0.21 -0.04 2.02 1.69 3n3dA1 GLN 279 HG2 -0.44 -0.01 -0.04 -0.04 2.40 1.87 3n3dA1 GLN 279 HG3 -0.25 -0.04 0.05 -0.04 2.39 2.10 3n3dA1 GLN 279 HE21 -0.22 -0.03 -0.02 -0.04 6.97 6.66 3n3dA1 GLN 279 HE22 -0.30 -0.01 -0.03 -0.04 7.69 7.31 3n3dA1 TYR 280 H -0.12 0.52 -0.06 -0.55 8.29 8.08 3n3dA1 TYR 280 HA -0.23 0.15 0.68 -0.75 4.56 4.40 3n3dA1 TYR 280 HB2 -0.08 0.00 0.07 -0.04 3.06 3.01 3n3dA1 TYR 280 HB3 -0.69 -0.03 0.14 -0.04 2.98 2.36 3n3dA1 TYR 280 HD2 -0.08 0.02 -0.04 -0.04 7.15 7.01 3n3dA1 TYR 280 HE2 -0.08 -0.03 -0.05 -0.04 6.85 6.64 3n3dA1 ASP 281 H -0.03 0.22 -0.63 -0.55 8.40 7.42 3n3dA1 ASP 281 HA -0.01 -0.00 0.37 -0.75 4.63 4.24 3n3dA1 ASP 281 HB2 -0.02 0.12 -0.13 -0.04 2.71 2.64 3n3dA1 ASP 281 HB3 0.00 0.11 0.08 -0.04 2.70 2.85 3n3dA1 GLY 282 H 0.01 0.67 0.09 -0.55 8.43 8.66 3n3dA1 GLY 282 HA2 -0.00 0.11 0.50 -0.51 4.01 4.11 3n3dA1 GLY 282 HA3 -0.05 0.21 0.34 -0.51 4.01 4.00 3n3dA1 VAL 283 H -0.01 0.19 -0.08 -0.55 8.24 7.79 3n3dA1 VAL 283 HA 0.00 0.06 0.42 -0.75 4.13 3.86 3n3dA1 VAL 283 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 3n3dA1 VAL 283 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 3n3dA1 VAL 283 HG23 0.06 0.05 -0.09 -0.04 0.95 0.93 3n3dA1 GLY 284 H 0.01 0.11 -0.23 -0.55 8.43 7.77 3n3dA1 GLY 284 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 3n3dA1 GLY 284 HA3 0.01 0.11 0.25 -0.51 4.01 3.88 3n3dA1 ALA 285 H 0.01 0.44 -0.26 -0.55 8.40 8.05 3n3dA1 ALA 285 HA 0.02 0.02 0.41 -0.75 4.34 4.04 3n3dA1 ALA 285 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 3n3dA1 ALA 286 H -0.01 0.45 -0.29 -0.55 8.40 8.00 3n3dA1 ALA 286 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 3n3dA1 ALA 286 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 3n3dA1 LYS 287 H 0.01 0.58 -0.07 -0.55 8.42 8.39 3n3dA1 LYS 287 HA 0.03 0.00 0.36 -0.75 4.32 3.96 3n3dA1 LYS 287 HB2 0.02 0.13 0.14 -0.04 1.87 2.12 3n3dA1 LYS 287 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 3n3dA1 LYS 287 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 3n3dA1 LYS 287 HG3 0.02 0.17 0.05 -0.04 1.46 1.66 3n3dA1 LYS 287 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 3n3dA1 LYS 287 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 3n3dA1 LYS 287 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 3n3dA1 LYS 287 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.83 3n3dA1 GLN 288 H 0.02 0.42 -0.34 -0.55 8.47 8.03 3n3dA1 GLN 288 HA 0.03 0.02 0.50 -0.75 4.36 4.16 3n3dA1 GLN 288 HB2 0.03 0.17 0.17 -0.04 2.15 2.47 3n3dA1 GLN 288 HB3 0.03 -0.03 -0.03 -0.04 2.02 1.95 3n3dA1 GLN 288 HG2 0.02 0.01 0.03 -0.04 2.40 2.42 3n3dA1 GLN 288 HG3 0.02 -0.00 0.02 -0.04 2.39 2.38 3n3dA1 GLN 288 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3n3dA1 GLN 288 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 3n3dA1 LEU 289 H 0.05 0.44 -0.08 -0.55 8.37 8.23 3n3dA1 LEU 289 HA 0.12 -0.00 0.45 -0.75 4.35 4.16 3n3dA1 LEU 289 HB2 0.06 0.15 0.22 -0.04 1.64 2.03 3n3dA1 LEU 289 HB3 0.16 -0.06 -0.00 -0.04 1.64 1.69 3n3dA1 LEU 289 HG 0.05 0.10 0.07 -0.04 1.64 1.83 3n3dA1 LEU 289 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 3n3dA1 LEU 289 HD23 0.13 -0.02 0.00 -0.04 0.89 0.97 3n3dA1 ALA 290 H 0.07 0.66 -0.01 -0.55 8.40 8.57 3n3dA1 ALA 290 HA 0.09 -0.04 0.48 -0.75 4.34 4.12 3n3dA1 ALA 290 HB3 0.04 0.05 0.08 -0.04 1.41 1.54 3n3dA1 GLN 291 H 0.06 0.64 -0.16 -0.55 8.47 8.46 3n3dA1 GLN 291 HA 0.05 0.02 0.46 -0.75 4.36 4.14 3n3dA1 GLN 291 HB2 0.04 0.06 0.15 -0.04 2.15 2.35 3n3dA1 GLN 291 HB3 0.04 0.14 0.20 -0.04 2.02 2.36 3n3dA1 GLN 291 HG2 0.02 -0.03 -0.14 -0.04 2.40 2.22 3n3dA1 GLN 291 HG3 0.03 -0.06 0.06 -0.04 2.39 2.38 3n3dA1 GLN 291 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 3n3dA1 GLN 291 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 3n3dA1 ASP 292 H 0.07 0.48 -0.18 -0.55 8.40 8.23 3n3dA1 ASP 292 HA -0.00 0.02 0.51 -0.75 4.63 4.40 3n3dA1 ASP 292 HB2 0.03 0.08 0.17 -0.04 2.71 2.95 3n3dA1 ASP 292 HB3 -0.07 -0.07 0.05 -0.04 2.70 2.56 3n3dA1 TYR 293 H 0.23 0.65 -0.04 -0.55 8.29 8.57 3n3dA1 TYR 293 HA 0.01 0.02 0.64 -0.75 4.56 4.47 3n3dA1 TYR 293 HB2 0.01 0.13 0.17 -0.04 3.06 3.33 3n3dA1 TYR 293 HB3 -0.00 0.05 0.05 -0.04 2.98 3.04 3n3dA1 TYR 293 HD2 0.01 0.13 0.03 -0.04 7.15 7.27 3n3dA1 TYR 293 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76 3n3dA1 THR 294 H 0.12 0.70 -0.02 -0.55 8.28 8.53 3n3dA1 THR 294 HA 0.07 -0.01 0.46 -0.75 4.39 4.16 3n3dA1 THR 294 HB 0.06 0.13 0.18 -0.04 4.32 4.65 3n3dA1 THR 294 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.05 3n3dA1 ASP 295 H 0.03 0.61 -0.17 -0.55 8.40 8.33 3n3dA1 ASP 295 HA 0.02 -0.01 0.32 -0.75 4.63 4.21 3n3dA1 ASP 295 HB2 -0.01 0.11 0.11 -0.04 2.71 2.89 3n3dA1 ASP 295 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 3n3dA1 ARG 296 H -0.02 0.31 -0.51 -0.55 8.46 7.69 3n3dA1 ARG 296 HA -0.03 0.03 0.48 -0.75 4.34 4.07 3n3dA1 ARG 296 HB2 -0.13 0.09 0.14 -0.04 1.90 1.95 3n3dA1 ARG 296 HB3 -0.07 0.15 0.19 -0.04 1.80 2.03 3n3dA1 ARG 296 HG2 -0.12 -0.03 0.00 -0.04 1.67 1.48 3n3dA1 ARG 296 HG3 -0.03 -0.01 -0.18 -0.04 1.67 1.42 3n3dA1 ARG 296 HD2 -0.03 -0.04 0.10 -0.04 3.22 3.22 3n3dA1 ARG 296 HD3 -0.06 0.01 0.03 -0.04 3.22 3.15 3n3dA1 ALA 297 H 0.03 0.53 -0.11 -0.55 8.40 8.31 3n3dA1 ALA 297 HA 0.05 0.01 0.50 -0.75 4.34 4.14 3n3dA1 ALA 297 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 3n3dA1 LEU 298 H 0.05 0.69 -0.01 -0.55 8.37 8.55 3n3dA1 LEU 298 HA 0.07 -0.02 0.34 -0.75 4.35 3.99 3n3dA1 LEU 298 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 3n3dA1 LEU 298 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.60 3n3dA1 LEU 298 HG 0.06 0.09 0.02 -0.04 1.64 1.77 3n3dA1 LEU 298 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.81 3n3dA1 LEU 298 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 3n3dA1 THR 299 H 0.02 0.53 -0.33 -0.55 8.28 7.96 3n3dA1 THR 299 HA 0.02 0.00 0.46 -0.75 4.39 4.11 3n3dA1 THR 299 HB 0.01 0.13 0.16 -0.04 4.32 4.58 3n3dA1 THR 299 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.06 3n3dA1 LEU 300 H 0.03 0.49 -0.19 -0.55 8.37 8.16 3n3dA1 LEU 300 HA 0.02 0.03 0.40 -0.75 4.35 4.04 3n3dA1 LEU 300 HB2 0.04 0.16 0.21 -0.04 1.64 2.01 3n3dA1 LEU 300 HB3 0.04 -0.06 0.00 -0.04 1.64 1.59 3n3dA1 LEU 300 HG 0.01 0.05 0.02 -0.04 1.64 1.69 3n3dA1 LEU 300 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 3n3dA1 LEU 300 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 3n3dA1 ILE 301 H 0.07 0.60 -0.05 -0.55 8.25 8.32 3n3dA1 ILE 301 HA 0.09 0.01 0.50 -0.75 4.18 4.02 3n3dA1 ILE 301 HB 0.08 0.13 0.07 -0.04 1.89 2.14 3n3dA1 ILE 301 HG12 0.18 -0.06 -0.04 -0.04 1.49 1.53 3n3dA1 ILE 301 HG13 0.14 0.06 -0.01 -0.04 1.21 1.36 3n3dA1 ILE 301 HG23 0.08 -0.04 -0.11 -0.04 0.93 0.83 3n3dA1 ILE 301 HD13 0.16 -0.03 -0.26 -0.04 0.88 0.72 3n3dA1 GLN 302 H 0.04 0.39 -0.38 -0.55 8.47 7.98 3n3dA1 GLN 302 HA 0.04 0.00 0.44 -0.75 4.36 4.09 3n3dA1 GLN 302 HB2 0.03 0.17 0.17 -0.04 2.15 2.47 3n3dA1 GLN 302 HB3 0.02 -0.06 0.06 -0.04 2.02 2.00 3n3dA1 GLN 302 HG2 0.03 -0.07 0.03 -0.04 2.40 2.34 3n3dA1 GLN 302 HG3 0.04 -0.05 -0.01 -0.04 2.39 2.33 3n3dA1 GLN 302 HE21 0.03 -0.06 -0.09 -0.04 6.97 6.81 3n3dA1 GLN 302 HE22 0.04 -0.05 -0.04 -0.04 7.69 7.60 3n3dA1 GLN 303 H 0.02 0.29 -0.51 -0.55 8.47 7.73 3n3dA1 GLN 303 HA 0.01 0.08 0.72 -0.75 4.36 4.42 3n3dA1 GLN 303 HB2 0.01 0.17 0.11 -0.04 2.15 2.40 3n3dA1 GLN 303 HB3 0.00 -0.10 0.12 -0.04 2.02 2.00 3n3dA1 GLN 303 HG2 0.01 -0.07 0.01 -0.04 2.40 2.31 3n3dA1 GLN 303 HG3 0.01 0.14 -0.03 -0.04 2.39 2.47 3n3dA1 GLN 303 HE21 0.00 -0.07 -0.08 -0.04 6.97 6.79 3n3dA1 GLN 303 HE22 0.01 0.06 -0.14 -0.04 7.69 7.58 3n3dA1 LEU 304 H 0.02 0.33 -0.39 -0.55 8.37 7.77 3n3dA1 LEU 304 HA -0.07 0.05 0.51 -0.75 4.35 4.09 3n3dA1 LEU 304 HB2 0.02 0.13 0.11 -0.04 1.64 1.85 3n3dA1 LEU 304 HB3 -0.24 -0.05 0.11 -0.04 1.64 1.41 3n3dA1 LEU 304 HG 0.00 0.13 0.11 -0.04 1.64 1.84 3n3dA1 LEU 304 HD13 -0.07 -0.03 0.03 -0.04 0.93 0.82 3n3dA1 LEU 304 HD23 -0.14 -0.02 0.00 -0.04 0.89 0.69 3n3dA1 PRO 305 HA 0.05 0.00 0.54 -0.51 4.44 4.53 3n3dA1 PRO 305 HB2 0.27 -0.02 0.05 -0.04 2.28 2.54 3n3dA1 PRO 305 HB3 0.10 0.03 0.10 -0.04 2.02 2.21 3n3dA1 PRO 305 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 3n3dA1 PRO 305 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 3n3dA1 PRO 305 HD2 -0.22 0.06 0.19 -0.04 3.68 3.66 3n3dA1 PRO 305 HD3 -0.05 0.18 0.06 -0.04 3.65 3.80 3n3dA1 VAL 306 H 0.06 0.07 0.19 -0.55 8.24 8.01 3n3dA1 VAL 306 HA 0.06 0.09 0.44 -0.75 4.13 3.97 3n3dA1 VAL 306 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 3n3dA1 VAL 306 HG13 0.02 -0.00 0.03 -0.04 0.97 0.98 3n3dA1 VAL 306 HG23 0.03 0.03 0.10 -0.04 0.95 1.06 3n3dA1 GLY 307 H 0.04 0.26 0.27 -0.55 8.43 8.45 3n3dA1 GLY 307 HA2 0.00 0.08 0.30 -0.51 4.01 3.89 3n3dA1 GLY 307 HA3 -0.01 0.15 0.60 -0.51 4.01 4.23 3n3dA1 SER 308 H -0.04 0.24 0.17 -0.55 8.46 8.28 3n3dA1 SER 308 HA -0.02 0.09 0.44 -0.75 4.49 4.24 3n3dA1 SER 308 HB2 -0.03 0.03 0.15 -0.04 3.95 4.05 3n3dA1 SER 308 HB3 -0.06 0.06 0.08 -0.04 3.93 3.97 3n3dA1 ALA 309 H -0.15 0.08 -0.33 -0.55 8.40 7.45 3n3dA1 ALA 309 HA -0.16 0.11 0.48 -0.75 4.34 4.02 3n3dA1 ALA 309 HB3 -0.75 0.06 -0.01 -0.04 1.41 0.67 3n3dA1 GLN 310 H 0.03 0.18 -0.07 -0.55 8.47 8.06 3n3dA1 GLN 310 HA 0.14 0.07 0.41 -0.75 4.36 4.23 3n3dA1 GLN 310 HB2 0.18 0.21 0.05 -0.04 2.15 2.56 3n3dA1 GLN 310 HB3 0.09 -0.10 0.15 -0.04 2.02 2.11 3n3dA1 GLN 310 HG2 0.06 -0.08 -0.32 -0.04 2.40 2.01 3n3dA1 GLN 310 HG3 0.08 0.03 -0.12 -0.04 2.39 2.33 3n3dA1 GLN 310 HE21 0.04 0.09 0.00 -0.04 6.97 7.06 3n3dA1 GLN 310 HE22 0.04 -0.10 -0.06 -0.04 7.69 7.53 3n3dA1 GLN 311 H 0.02 0.34 -0.24 -0.55 8.47 8.05 3n3dA1 GLN 311 HA 0.04 0.04 0.38 -0.75 4.36 4.06 3n3dA1 GLN 311 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 3n3dA1 GLN 311 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 3n3dA1 GLN 311 HG2 -0.01 -0.00 -0.02 -0.04 2.40 2.33 3n3dA1 GLN 311 HG3 -0.00 -0.02 -0.09 -0.04 2.39 2.24 3n3dA1 GLN 311 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 3n3dA1 GLN 311 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3n3dA1 SER 312 H 0.04 0.38 -0.27 -0.55 8.46 8.07 3n3dA1 SER 312 HA 0.23 0.02 0.49 -0.75 4.49 4.48 3n3dA1 SER 312 HB2 0.07 0.15 0.24 -0.04 3.95 4.38 3n3dA1 SER 312 HB3 0.29 -0.07 0.01 -0.04 3.93 4.12 3n3dA1 LEU 313 H 0.06 0.58 -0.13 -0.55 8.37 8.33 3n3dA1 LEU 313 HA 0.04 0.01 0.48 -0.75 4.35 4.12 3n3dA1 LEU 313 HB2 0.05 0.14 0.17 -0.04 1.64 1.97 3n3dA1 LEU 313 HB3 0.11 -0.04 -0.04 -0.04 1.64 1.63 3n3dA1 LEU 313 HG -0.09 0.05 -0.07 -0.04 1.64 1.49 3n3dA1 LEU 313 HD13 -0.39 -0.01 -0.14 -0.04 0.93 0.35 3n3dA1 LEU 313 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 3n3dA1 GLU 314 H 0.09 0.65 -0.06 -0.55 8.60 8.73 3n3dA1 GLU 314 HA 0.10 -0.00 0.45 -0.75 4.29 4.08 3n3dA1 GLU 314 HB2 0.06 0.14 0.17 -0.04 2.09 2.42 3n3dA1 GLU 314 HB3 0.06 -0.04 -0.04 -0.04 1.99 1.93 3n3dA1 GLU 314 HG2 0.06 -0.04 0.02 -0.04 2.34 2.35 3n3dA1 GLU 314 HG3 0.07 0.11 -0.03 -0.04 2.34 2.44 3n3dA1 GLN 315 H 0.11 0.52 -0.15 -0.55 8.47 8.40 3n3dA1 GLN 315 HA 0.06 -0.00 0.35 -0.75 4.36 4.02 3n3dA1 GLN 315 HB2 0.19 0.09 0.18 -0.04 2.15 2.56 3n3dA1 GLN 315 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.95 3n3dA1 GLN 315 HG2 -0.04 -0.06 0.03 -0.04 2.40 2.30 3n3dA1 GLN 315 HG3 0.01 0.14 0.09 -0.04 2.39 2.59 3n3dA1 GLN 315 HE21 -0.33 0.05 0.03 -0.04 6.97 6.69 3n3dA1 GLN 315 HE22 -0.30 -0.03 0.01 -0.04 7.69 7.32 3n3dA1 LEU 316 H 0.21 0.59 -0.18 -0.55 8.37 8.44 3n3dA1 LEU 316 HA 0.06 0.02 0.42 -0.75 4.35 4.10 3n3dA1 LEU 316 HB2 -0.43 0.04 0.09 -0.04 1.64 1.29 3n3dA1 LEU 316 HB3 -0.15 0.08 0.14 -0.04 1.64 1.67 3n3dA1 LEU 316 HG -0.22 -0.02 -0.21 -0.04 1.64 1.15 3n3dA1 LEU 316 HD13 -0.56 -0.01 -0.01 -0.04 0.93 0.31 3n3dA1 LEU 316 HD23 -0.62 -0.01 -0.09 -0.04 0.89 0.13 3n3dA1 THR 317 H 0.13 0.67 -0.10 -0.55 8.28 8.43 3n3dA1 THR 317 HA 0.22 -0.00 0.41 -0.75 4.39 4.27 3n3dA1 THR 317 HB 0.14 0.08 0.15 -0.04 4.32 4.65 3n3dA1 THR 317 HG23 0.11 -0.03 -0.06 -0.04 1.22 1.20 3n3dA1 ARG 318 H 0.09 0.70 -0.09 -0.55 8.46 8.61 3n3dA1 ARG 318 HA 0.06 -0.02 0.42 -0.75 4.34 4.05 3n3dA1 ARG 318 HB2 0.05 0.14 0.12 -0.04 1.90 2.17 3n3dA1 ARG 318 HB3 0.04 -0.06 -0.02 -0.04 1.80 1.73 3n3dA1 ARG 318 HG2 0.05 -0.06 0.01 -0.04 1.67 1.63 3n3dA1 ARG 318 HG3 0.06 0.10 0.06 -0.04 1.67 1.85 3n3dA1 ARG 318 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 3n3dA1 ARG 318 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 3n3dA1 LEU 319 H 0.07 0.53 -0.22 -0.55 8.37 8.20 3n3dA1 LEU 319 HA 0.03 -0.01 0.50 -0.75 4.35 4.11 3n3dA1 LEU 319 HB2 0.04 0.04 0.13 -0.04 1.64 1.81 3n3dA1 LEU 319 HB3 0.02 0.11 0.17 -0.04 1.64 1.91 3n3dA1 LEU 319 HG -0.01 -0.00 -0.13 -0.04 1.64 1.45 3n3dA1 LEU 319 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 3n3dA1 LEU 319 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 3n3dA1 LEU 320 H 0.07 0.47 -0.20 -0.55 8.37 8.16 3n3dA1 LEU 320 HA 0.10 0.03 0.42 -0.75 4.35 4.14 3n3dA1 LEU 320 HB2 0.12 0.23 0.16 -0.04 1.64 2.11 3n3dA1 LEU 320 HB3 0.15 0.03 0.03 -0.04 1.64 1.80 3n3dA1 LEU 320 HG 0.27 -0.00 0.02 -0.04 1.64 1.88 3n3dA1 LEU 320 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.95 3n3dA1 LEU 320 HD23 0.18 -0.03 -0.06 -0.04 0.89 0.94 3n3dA1 LEU 321 H 0.08 0.31 -0.11 -0.55 8.37 8.11 3n3dA1 LEU 321 HA 0.08 0.22 0.67 -0.75 4.35 4.56 3n3dA1 LEU 321 HB2 0.07 0.03 0.01 -0.04 1.64 1.72 3n3dA1 LEU 321 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 3n3dA1 LEU 321 HG 0.10 0.04 -0.03 -0.04 1.64 1.71 3n3dA1 LEU 321 HD13 0.04 -0.04 0.01 -0.04 0.93 0.91 3n3dA1 LEU 321 HD23 0.10 0.02 -0.21 -0.04 0.89 0.76 3n3dA1 ARG 322 H 0.05 0.33 0.02 -0.55 8.46 8.31 3n3dA1 ARG 322 HA 0.04 0.11 0.83 -0.75 4.34 4.56 3n3dA1 ARG 322 HB2 0.03 0.15 0.12 -0.04 1.90 2.15 3n3dA1 ARG 322 HB3 0.03 -0.07 0.04 -0.04 1.80 1.76 3n3dA1 ARG 322 HG2 0.04 -0.04 0.05 -0.04 1.67 1.68 3n3dA1 ARG 322 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 3n3dA1 ARG 322 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 3n3dA1 ARG 322 HD3 0.04 0.05 -0.12 -0.04 3.22 3.15 3n3dA1 ARG 323 H 0.04 0.17 -0.16 -0.55 8.46 7.95 3n3dA1 ARG 323 HA 0.02 0.19 0.67 -0.75 4.34 4.47 3n3dA1 ARG 323 HB2 0.02 0.15 0.09 -0.04 1.90 2.12 3n3dA1 ARG 323 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 3n3dA1 ARG 323 HG2 0.01 0.02 -0.08 -0.04 1.67 1.59 3n3dA1 ARG 323 HG3 0.02 -0.04 -0.20 -0.04 1.67 1.42 3n3dA1 ARG 323 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 3n3dA1 ARG 323 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16